test_predictions.csv

Chromophore,Solvent,Absorption max (nm),Emission max (nm),Quantum yield,abs FWHM (cm-1),emi FWHM (cm-1),log(e/mol-1 dm3 cm-1),Lifetime (ns)
N#Cc1c(-n2nnc3cc(Cl)ccc32)n(C2CC(O)C(CO)O2)c2ncnc(N)c12,CO,288.31287,396.0638,-0.05170113,5100.5894,4839.782,4.2517033,6.7003064
CCCCCCCC1=C(C)C(=O)n2c1cc1[nH]c(C(=O)OC)c(C)c1c2=O,ClC(Cl)Cl,397.24283,457.43246,0.60938394,4671.5376,3070.6948,4.2612967,7.2416644
COc1ccc(C2=CC(c3cc(OC)cc(OC)c3)=[O+][B-](F)(F)O2)cc1,Cc1ccccc1,400.05264,494.75024,0.27363098,3429.1367,3912.354,4.597466,-0.49013615
F[B-]1(F)OC(c2ccccc2)=CC(c2ccccc2)=[O+]1,CC#N,391.28683,486.75095,0.25833723,3808.124,3906.968,4.653747,1.2315459
c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)C(c4ccccc4)(c4ccccc4)c4ccccc4-6)cc3)n2)cc1,CCCCCC,355.23724,413.5611,0.7046032,4087.407,3155.4512,4.40932,14.994071
CCN1c2ccc(C=C(C#N)c3ccccc3)cc2Sc2cc(C=C(C#N)c3ccccc3)ccc21,Cc1ccccc1,427.7039,533.3197,0.2393937,4984.672,2399.6191,4.2747083,3.8186314
CCC1=C(C)C2=C(C)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C,CCCCO,507.9228,517.4508,0.84619164,612.72314,1285.498,4.848991,6.045362
O=P1(c2ccccc2)C2=C(c3ccccc31)[Si](c1ccccc1)(c1ccccc1)c1cc(N(c3ccccc3)c3ccccc3)ccc12,CO,449.13522,603.3616,0.46321598,3939.105,3597.3599,4.1595545,8.559618
CN(C)c1ccc2c3c(ccc2c1)CCCC3=O,ClCCl,398.63333,526.28186,0.5589809,4614.468,2523.8457,3.9006464,6.8293834
CCCCCCCCCCCCOc1cc2c3cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc3c3c(cc(OCCCCCCCCCCCC)c4nc5cc(C#Cc6ccc(OCCCC)cc6)c(C#Cc6ccc(OCCCC)cc6)cc5nc43)c2cc1OCCCCCCCCCCCC,ClC(Cl)Cl,501.79984,659.9867,0.60979193,3864.196,2512.1875,5.4905114,11.262514
CN(C)c1ccc(C=Cc2cc[n+](CCCCCCCCCCCC[n+]3ccc(C=Cc4ccc(N(C)C)cc4)cc3)cc2)cc1,CC(C)=O,486.74866,595.0113,0.0661183,4146.7256,2257.4905,4.7239447,1.2932754
CCN(CC)c1ccc(-c2nc3c(c4c2-c2ccccc2CC4)-c2ccccc2CC3)cc1,CCCCCC,350.7213,419.53564,0.18301451,5948.195,3279.7705,4.216908,-0.5382843
CCN(CC)c1ccc2cc(C=CC3=C4CCC(=Cc5cc6ccc(N(CC)CC)cc6oc5=O)C4=[O+][B-](F)(F)O3)c(=O)oc2c1,C1COCCO1,622.7196,674.8903,0.35561895,3190.0342,1609.7034,4.8944964,2.786707
CN(C)c1ccc(C2=C3C=C(c4ccc(C=C(C#N)C#N)cc4)SC34c3ccccc3C2c2ccccc24)cc1,ClCCl,549.00366,730.97687,0.22739688,4654.24,2150.8516,4.3819165,-0.36779022
Clc1nc(Cl)nc(Nc2ccc3cc4ccccc4cc3c2)n1,CCCCOCCCC,381.40237,426.15002,0.088446975,4217.251,2391.2847,3.8544316,16.256481
CN(C)c1ccc(-c2ccc3n2[B-](F)(F)[N+]2=C(c4ccccc4)C=CC2=C3C(F)(F)F)cc1,CCCCOCCCC,672.02026,714.8135,0.36007872,2124.043,1180.8134,4.780127,-0.09381342
C(=Cc1ccccc1)c1ccccc1,C1CCCCC1,296.4109,344.74402,0.13481836,6878.4253,4516.227,4.146016,5.060219
c1ccc2c3c(ccc2c1)-c1cc2ccccc2c2cccc-3c12,CCCCCCC,414.55026,466.0882,0.24438688,3665.731,3049.7537,4.016061,13.767234
CC(C)(C)c1ccc(-c2nc3c4ccc(-c5c6ccccc6cc6ccccc56)cc4c4cc(-c5c6ccccc6cc6ccccc56)ccc4c3n2-c2ccc(C(C)(C)C)cc2)cc1,CCCCCC,383.95535,420.31628,0.5242927,4280.32,2970.0842,4.4776554,-0.6703806
CCC1=C(C)C(=O)n2c1cc1c(c(C)c(C(=O)OCC(C)C)n1CC(C)C)c2=O,c1ccccc1,392.82755,442.35272,0.5502498,3969.8657,3280.1855,4.1846876,6.312829
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)[nH]c1=S,C1COCCO1,432.77777,498.8665,0.02968824,4628.265,3334.4336,4.0304585,2.8154736
COc1ccc(-n2nc(C(=O)N3CCCC3)c(N3CCCC3)n2)cc1,CC#N,330.01154,394.84363,0.7553724,4533.5537,3521.3118,4.0791717,10.9495735
CCCCC1(c2ccccc2)Nc2c(-c3ccc(OC)cc3)ccc(-c3ccc(OC)cc3)c2N=C1c1ccccc1,C1CCOC1,388.25473,517.80304,0.3634739,4935.669,3049.076,3.9849088,4.8351717
Cc1ccc2nc3[nH]c(=O)[nH]c(=O)c3nc2c1,ClCCCl,365.91467,427.88043,-0.02970478,6485.4746,5459.0156,3.7100468,1.1082678
CCn1c2cc(C(C)(C)C)ccc2c2c3nsnc3c3c4ccc(C(C)(C)C)cc4n(CC)c3c21,ClCCl,407.9392,504.1802,0.074002594,3329.671,3396.986,4.4580493,8.396364
COC(=O)c1cccc2c1C#Cc1c(N)cccc1OCCCO2,CC#N,375.57672,461.32162,0.6222707,4661.873,3453.903,4.012671,5.978007
Oc1cc(N(c2ccccc2)c2ccccc2)ccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1,CCCCCC,369.64517,404.65228,0.6677232,2789.393,2924.7866,4.6686926,1.2766123
O=c1c2ccc3c4c(ccc(c24)c2nc4c(F)c(F)c(F)c(F)c4n12)c(=O)n1c3nc2c(F)c(F)c(F)c(F)c21,O=c1c2ccc3c4c(ccc(c24)c2nc4c(F)c(F)c(F)c(F)c4n12)c(=O)n1c3nc2c(F)c(F)c(F)c(F)c21,489.2471,613.1807,0.38130242,8378.947,4033.0435,4.012014,18.48917
Cc1cc(=O)oc2c1cc(Br)c1occ(C)c12,OCC(F)(F)F,317.21463,422.99814,0.051042825,6224.2354,4731.42,3.7994075,1.43817
O=Cc1c(O)c(-c2nc3ccccc3s2)cc2ccccc12,CC(C)=O,362.67667,530.4007,0.10386531,4905.218,3433.829,3.2535918,7.935379
CN(C)c1cc(-c2ccc(C#Cc3ccncc3)cc2)cc2ccccc12,CCO,346.97482,483.82843,0.3567504,5751.185,4447.414,4.9707394,0.16051674
CN(C)c1ccc(/C=C/c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1,CS(C)=O,378.15796,493.83405,0.09534365,4803.6865,4396.1133,4.5725985,0.091599464
CCN(CC)c1ccc([N+]2=Cc3ccc4c5c(ccc4c3O[B-]2(c2ccccc2)c2ccccc2)C=[N+](c2ccc([N+](=O)[O-])cc2)[B-](c2ccccc2)(c2ccccc2)O5)cc1,C1CCOC1,542.1838,653.4261,0.28657618,3711.4902,3144.8918,4.260333,8.236056
Cn1cc(-c2nc3ccccc3nc2C=CN2CCCC2)c2ccccc21,Cc1ccccc1,417.3862,502.35028,0.44760692,4482.118,3068.659,4.295073,5.5557747
Fc1ccc(-c2nc3n(c2-c2ccncc2)CCS3)cc1,c1ccncc1,316.93857,422.6939,-0.068805665,5338.345,4322.3594,4.2017136,-1.0908666
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1,CN(C)C=O,685.6416,659.797,-0.10775384,1842.4408,-628.84985,4.1272435,15.703102
C(=Cc1cc[n+]2ccc(C=Cc3ccsc3)cc2c1)c1ccsc1,CO,435.94864,534.4209,0.0990231,4769.617,3440.395,4.268261,-1.0741858
CC1=CC(C)=[N+]2C1=C(c1ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc1)c1c(C)cc(C)n1[B-]2(F)F,Cc1ccccc1,504.48807,510.36978,0.62092876,1419.4453,1527.2904,4.661005,1.2641921
COc1ccc(OC)c(C=O)c1,CC#N,341.83145,437.67816,0.08728784,5081.3164,4317.0635,3.2128973,4.431296
CCCOc1ccc(C=CC=CC=Cc2ccc([N+](=O)[O-])cc2)cc1,Cc1ccccc1,418.77954,579.97784,0.4430698,5059.0293,3036.509,4.289708,5.0531635
CN(C)c1ccc(C=Cc2cc(C=Cc3ccc(N(C)C)cc3)nc(C=Cc3ccc(N(C)C)cc3)n2)cc1,CC(C)=O,416.04016,540.56116,0.28584093,4938.831,3360.96,4.7567105,0.73868036
CC1=c2c3c4cccc5cccc(c=3c(C)[n+]2[B-](F)(F)n2c(C)c3c(c21)-c1cccc2cccc-3c12)c54,ClC(Cl)Cl,590.76715,624.5344,0.67819804,2609.152,1690.129,4.7328634,4.641142
CN(CC(O)c1cccc(O)c1)c1ccc([N+](=O)[O-])c(C2CC(c3cccc4ccccc34)=NN2c2ccccc2)c1,CC#N,385.31372,481.48877,0.15783846,4369.5967,4286.0283,4.8403306,3.0999787
COc1cc2c3c(c4cc(OC)c(OC)c(OC)c4c2c(OC)c1OC)=[N+]1C(=C(c2c(C)cc(C)cc2C)c2cc4c5cc(OC)c(OC)c(OC)c5c5c(OC)c(OC)c(OC)cc5c4n2[B-]1(F)F)C=3,CC#N,710.5718,759.84326,-0.08795762,1092.2769,1187.1842,5.1966553,2.8428755
c1ccc2c(c1)cc(-c1cc(-c3nccs3)nc(-c3nccs3)c1)c1ccccc12,CC#N,336.2621,404.06976,0.39404523,5906.8335,4357.7256,4.08767,1.4943533
CN(C)c1ccc(C=C2CCC(=Cc3ccc(C#N)cc3)C2=O)cc1,CC(C)=O,466.1896,655.6154,0.08007246,4712.1357,2552.0942,4.5614963,1.9745283
O=C1c2ccccc2S(=O)(=O)c2ccc(-n3c4ccccc4c4ccccc43)cc21,ClC(Cl)Cl,385.56094,557.1234,0.094537616,5436.316,3804.9077,3.8462427,9.222418
O=S(=O)([O-])c1ccc(O)c2ccccc12,CCO,308.09943,365.8275,0.16738354,5579.342,4042.3818,3.9387622,5.7287717
O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12,O,503.41663,528.8642,0.4931872,2256.9902,1828.9785,4.540237,2.5565777
CN(C)c1ccc(/C=C2\CC/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1,CC(C)O,464.4555,572.6017,0.15747933,4064.8704,2733.877,4.6569133,2.2564487
CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccccc1-c1nc(-c2ccccc2P(=O)(c2ccccc2)c2ccccc2)nc(-c2ccccc2P(=O)(c2ccccc2)c2ccccc2)n1,ClCCl,340.99243,519.83887,0.4061707,5173.3096,4388.4097,4.016707,16.262873
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1,Cc1cc(C)nc(C)c1,834.13184,713.3323,0.25403643,280.39355,-645.5083,3.9609802,19.001822
COC(=O)c1ccc2c3ccc(C(=O)OC)c4c(C(=O)OC)ccc(c5ccc(C(=O)OC)c1c25)c43,CCCCO,444.5549,471.12885,1.0526991,2836.4497,2106.795,4.7107167,4.81539
CCC1=C(C)C2=C(C)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C,CCOC(C)=O,501.19852,517.1348,0.83652985,875.5447,1288.8945,4.8680906,5.1023145
COc1cc(OC)c2ccc(=O)oc2c1,CCO,317.35147,405.401,0.2770116,7062.278,4708.3213,4.11302,1.29952
c1ccc2sc(-c3ccc(-c4nnc(-c5ccc(-c6nnc(-c7ccc(-c8cc9ccccc9s8)s7)o6)cc5)o4)s3)cc2c1,CCO,317.83585,388.5891,0.5652413,6035.698,5353.6963,4.1750855,1.2132506
CC(C)(C)[Si](C)(C)c1ccc([Si](C)(C)C(C)(C)C)c2ccccc12,C1CCCCC1,335.55493,377.16125,0.35573927,5223.05,3074.845,3.9379113,28.324884
COc1ccc(C#Cc2ccc(C#N)cc2)cc1OC,CCCO,326.02533,413.018,0.1577584,5616.2783,5302.6426,4.4062505,-0.16449165
COc1ccc(C=Cc2nc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)cc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)n2)cc1,CC(C)=O,425.17688,554.97614,0.3566411,4425.343,3517.1042,4.6998944,8.697035
CCCCC(CC)Cn1c2cc(C#N)ccc2c2ccc(C#Cc3cc(C#Cc4ccc5c6ccc(C#N)cc6n(CC(CC)CCCC)c5c4)c4ccc5c(C#Cc6ccc7c8ccc(C#N)cc8n(CC(CC)CCCC)c7c6)cc(C#Cc6ccc7c8ccc(C#N)cc8n(CC(CC)CCCC)c7c6)c6ccc3c4c65)cc21,CCCCC(CC)Cn1c2cc(C#N)ccc2c2ccc(C#Cc3cc(C#Cc4ccc5c6ccc(C#N)cc6n(CC(CC)CCCC)c5c4)c4ccc5c(C#Cc6ccc7c8ccc(C#N)cc8n(CC(CC)CCCC)c7c6)cc(C#Cc6ccc7c8ccc(C#N)cc8n(CC(CC)CCCC)c7c6)c6ccc3c4c65)cc21,402.87735,483.07733,-0.09630576,6497.0522,4266.8345,4.8741155,16.632427
COc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc2c(c1)-c1cc(-n3c4ccc(OC)cc4c4cc(OC)ccc43)ccc1P2(=O)c1ccccc1,Cc1ccccc1,324.93762,441.09726,0.6766006,4987.8096,3657.531,3.674323,8.751203
c1ccc(-c2nn(-c3ccccc3)c3nc4ccc(N(c5ccccc5)c5ccccc5)cc4cc23)cc1,C1CCCCC1,433.98154,486.96387,0.804355,3432.909,2648.3555,3.8451426,16.294134
CCN(CC)c1cccc2c1ccc1c(=O)oc(-c3ccc(C(F)(F)F)cc3)cc12,ClC(Cl)Cl,380.9544,561.22394,0.50000286,7070.249,2880.557,4.3163686,6.348914
CCN(CC)c1ccc(-n2cccc2)cc1,CC#N,305.9694,382.17285,0.18284823,4617.2754,3804.4092,4.0207753,0.23628664
CCCCCCCCCCCCn1nnc(-c2ccc(C#Cc3ccc(C#Cc4ccc(-c5nnn(CCCCCCCCCCCC)n5)cc4)c4nc5c6ccccc6c6ccccc6c5nc34)cc2)n1,ClCCl,427.9893,498.51337,0.06508446,4423.532,2625.493,4.4762316,3.6463687
CN(C)c1cc(C#N)c(N(C)C)c(C#N)c1,CO,401.07718,546.82263,0.46898818,5063.9673,2699.1548,3.2897856,22.896124
C[Si](C)(C)O[Si]1(O[Si](C)(C)C)n2c3c4ccccc4c2N=C2N=C(N=c4c5ccccc5c(n41)=NC1=NC(=N3)c3ccccc31)c1ccccc12,CN(C)C=O,619.72736,637.1764,0.18384151,1873.7538,896.5725,5.1555486,1.1617374
CCCCCCC1(CCCCCC)c2cc(-c3nc(-c4ccc5c(c4)C(CCCCCC)(CCCCCC)c4cc(N6c7ccccc7Oc7ccccc76)ccc4-5)nc(-c4ccc5c(c4)C(CCCCCC)(CCCCCC)c4cc(N6c7ccccc7Oc7ccccc76)ccc4-5)n3)ccc2-c2ccc(N3c4ccccc4Oc4ccccc43)cc21,CCCCCC,416.18896,494.78726,0.30687457,4585.4473,3079.9302,4.104349,8.012385
O=C1c2ccccc2C(=O)N1c1ccc(Cn2cncn2)cc1,CCO,310.10785,401.48996,0.39051372,2887.019,2521.461,4.0305476,10.761112
COc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-c3ccc(N4c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)cc3)n2)cc1,Cc1ccccc1,374.01697,464.6748,0.5677207,3691.1372,3270.4253,4.4141293,24.646025
CC(C)(C)C1Nc2ccccc2C(=O)N1Cc1ccccc1,c1ccccc1,330.38336,415.7014,0.059157044,3791.5447,3672.002,3.312732,8.581873
C#CCN1C(=O)C(C=Cc2cc(OCCCCCC)ccc2OCCCCCC)N=C1C,CCOC(C)=O,368.35782,463.08307,0.39015883,5986.287,3449.583,3.9688258,2.2178783
N#Cc1c(C=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)cc(-c2cccs2)cc1N1CCCCC1,CN(C)C=O,400.1758,509.664,0.5717808,4628.2837,3332.2046,4.4881153,5.160602
COc1cc(OC)cc(-c2nnc(-c3ccc(-c4nnc(-c5cc(OC)cc(OC)c5)o4)cc3)o2)c1,CC#N,302.5769,405.8849,0.3585152,6135.531,5870.074,3.936265,-1.396563
N#Cc1nc2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3cc(N(c4ccccc4)c4ccccc4)ccc3c2nc1C#N,O=P(c1ccccc1)(c1ccccc1)c1cccc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)n1,478.26855,597.8316,0.49832734,6553.576,3045.539,3.8098986,23.731266
CC1(C)c2ccccc2N(c2ccc3c(c2)c2cc(N4c5ccccc5C(C)(C)c5ccccc54)ccc2c2nc(C#N)c(C#N)nc32)c2ccccc21,CCCCCC,434.71042,573.6245,0.44093126,5754.5557,3002.3298,3.118214,23.205395
C(=Cc1ccc(-c2cccc3ccccc23)s1)c1ccc(-c2cccc3ccccc23)s1,ClCCl,392.39133,509.99182,0.16875234,6803.627,3564.2053,4.440235,-0.58006
CCC1=C(C)C(=O)n2c1cc1c(CCC(=O)OC)c(C)c(C)n1c2=O,c1ccccc1,419.26862,480.99484,0.90268785,3413.3635,2696.497,4.1732774,11.50719
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1,Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,735.6263,679.522,0.017214864,1419.2314,-513.4739,4.325574,10.140954
O=CC1=Cc2cocc2C=C(C=O)C1,ClC(Cl)Cl,368.33698,469.77286,0.12355909,4871.81,3537.4688,3.7102537,4.154894
Cc1ccc2c(CC(=O)NN)coc2c1,CC#N,288.54486,385.39877,0.24471116,8054.2637,4812.3047,4.360397,1.2351341
CN(C)c1cccc2c1C(=O)c1ccccc1-2,C1CCCCC1,403.7128,489.62097,0.003177017,4176.1655,3340.7534,3.797729,4.2542276
CCN1C(=Cc2c(-c3ccc(N(C)C)cc3)c(=O)c2=O)C=Cc2ccccc21,Cc1ccccc1,414.78354,486.9225,0.028320909,3809.283,2748.6787,4.538179,1.4733958
O=S(=O)([O-])c1cc(O)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c34,CC1COC(=O)O1,381.92944,390.53043,0.7396543,649.4668,2200.8574,4.140676,14.709196
c1coc(-c2nc3ccccc3[nH]2)c1,ClCCl,307.62277,344.08765,0.956763,4761.2534,3707.0327,4.259123,1.7071433
COC(=O)C(Cc1ccc2oc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)nc2c1)NC(=O)OC(C)(C)C,CC#N,364.57227,462.95856,0.6253797,4368.5815,3720.7764,4.5111995,5.9254675
CC(C)(C)c1cc2ccc3cccc4c3c2c(c1)c1nc2c3cc(C(C)(C)C)cc5ccc6cccc(c(=O)n2c41)c6c53,CC#N,385.34216,557.5696,0.3091014,4474.3228,4062.8406,3.4302866,21.116905
N#Cc1ccc(CC(N)C(=O)O)cc1,CO,250.76556,286.28375,0.030496448,4109.9355,4874.8433,4.001028,6.603113
O=C1c2cccc3cc(C#CC#Cc4cc5c6c(cccc6c4)C(=O)N(c4ccccc4)C5=O)cc(c23)C(=O)N1c1ccccc1,ClCCl,359.2676,473.96588,0.48549965,5780.9956,3641.7852,4.3771777,5.3953695
O=C(O)C1CCCN1C(=O)c1ccc(C2CC(c3cccc4ccccc34)=NN2c2ccccc2)cc1,O,353.99686,487.05606,0.22120716,5500.966,3984.2595,4.2899437,3.9585757
COc1ccc2c(=O)c3c([nH]c2c1)-c1ccccc1NC3(C)C,CC#N,410.57513,504.08798,0.2750361,5052.045,3205.4412,4.050852,9.47652
CCCCN(CCCC)c1ccc(C=Cc2ccc(-c3ccc(C=Cc4ccc(N(CCCC)CCCC)cc4)cc3)cc2)cc1,Cc1ccccc1,405.3698,477.6209,0.6294601,3733.8337,2978.0051,4.8740644,1.8703074
N#Cc1ccc(-n2c3ccccc3c3c2c2ccccc2n3-c2ccccc2)cc1,Cc1ccccc1,367.03186,440.50006,0.19909582,3801.0227,3023.2458,3.9253616,17.410915
CC1=[N+]2C(=C(c3c4ccccc4cc4ccccc34)c3ccc(C)n3[B-]2(F)F)C=C1,ClCCl,503.6575,524.4226,0.05167824,768.791,1788.3654,4.6724606,2.508922
COC(=O)C1=C(C(=O)OC)[Se](=O)C23C1=CC(c1ccccc12)c1ccccc13,ClCCl,372.4287,490.40442,0.49149096,5330.1357,2933.9934,3.682801,7.564371
C=CC1CN2CCC1CC2C(OCc1ccccc1)c1ccnc2ccc(O)cc12,CCCC#N,324.8706,367.73853,0.034423828,3131.7246,3400.3442,3.8917491,6.3351107
FC(F)(F)c1ccc2oc3nc4oc5ccc(-n6c7ccccc7c7ccccc76)cc5c4cc3c2c1,FC(F)(F)c1ccc2oc3nc4oc5ccc(-n6c7ccccc7c7ccccc76)cc5c4cc3c2c1,293.5443,376.59546,-0.024981767,9206.742,5211.875,3.7868288,6.054813
CC(=O)n1cc(C=Cc2ccc([N+](=O)[O-])cc2)c2ccccc21,O,361.31213,524.6767,0.022529364,6657.1553,4023.4739,4.3614917,-2.4647613
CCC1(CC)c2cc(C=O)ccc2-c2ccc(N(C)C)cc21,C1CCCCC1,369.07724,421.69788,0.61754644,4890.26,3252.9495,4.449155,2.12818
CC1=CC(C)=[N+]2C1=C(c1c3ccccc3c(C)c3ccccc13)c1c(C)cc(C)n1[B-]2(F)F,Cc1ccccc1,505.2646,521.67896,0.40587902,810.4109,1375.3003,4.755621,4.990568
C(=Cc1ccnc2ccccc12)c1ccc(C=Cc2ccnc3ccccc23)cc1,ClCCl,371.16306,441.8524,0.38608873,5095.1953,3539.095,4.66572,-1.0193334
CCC1(CC)c2cc(-c3ccc(C(C)(C)C)cc3)ccc2-c2ccc(-c3ccc4c(c3)C(CC)(CC)c3cc(-c5ccc6c(c5)C(CC)(CC)c5cc(-c7ccc(C(C)(C)C)cc7)ccc5-6)ccc3-4)cc21,CCCCCCCCCCCCC,356.48016,386.36673,1.2062867,4187.8203,2623.5347,5.302802,-1.5823989
CCN(CC)c1ccc2cc(C=C(C#N)c3nc4ccccc4o3)c(=O)oc2c1,C1COCCO1,504.19482,564.68286,0.14215161,3724.1504,2139.0093,4.440454,2.5889316
O=c1c2ccccc2sc2ccccc12,C1CCOC1,382.29797,434.59058,0.07902804,3103.045,2945.0886,3.8667772,4.655327
COc1ccc(C#Cc2nc3ccccc3nc2-c2cn(C)c3ccccc23)cc1,CCO,416.60046,518.01245,0.056503087,3964.1455,3121.818,4.038426,4.261056
CCCCN(CCCC)c1ccc2c#cc3cc4c#cc5ccc(C(F)(F)F)cc5c#cc#cc5cc(C(F)(F)F)ccc5c#cc4cc3c#cc3ccc(N(CCCC)CCCC)cc3c#cc#cc2c1,ClCCl,456.02814,538.2378,0.37857044,5431.5103,1965.8009,4.629078,10.402245
c1ccc(-n2nc(-c3ccc(N4c5ccccc5Sc5ccccc54)cc3)nc2-c2ccccn2)cc1,ClCCl,310.71777,463.35352,-0.04409945,5431.039,6740.706,4.522501,9.2047615
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1,C=CC#N,706.68713,672.1193,0.068864405,1730.6271,-273.96948,3.901885,14.448462
N#Cc1c(C#N)c2ccccc2c2ccccc12,ClC(Cl)Cl,356.9452,376.31827,0.122559175,3740.4624,3341.4468,3.9428594,-0.089440346
CC1(C)C(=O)C=Cc2ccc(N)cc21,O,387.5332,513.71265,0.19302121,6189.572,2523.6675,3.9304273,2.1474934
Cc1cc(O)c(C(C)C)cc1N=Cc1ccc([N+](=O)[O-])cc1,O,388.24213,536.2177,0.01669398,5641.1694,4130.9673,4.1949086,1.2335973
COc1cc2c3ccccc3c3cncnc3c2c(OC)c1OC,ClCCl,352.39532,424.7512,0.096360415,3523.0327,3870.2942,4.1918826,5.4714613
N#CC(N=Cc1c(O)ccc2ccccc12)=C(C#N)N=Cc1c(O)ccc2ccccc12,CC#N,422.2677,551.7459,0.07623571,6872.801,2633.5845,4.315849,1.8890481
CC[n+]1c(C=Cc2c([O-])ccc3ccc(=O)oc23)sc2ccccc21,ClCCl,588.67267,621.7574,0.22461997,2429.094,1611.6339,4.789704,3.4746873
Nc1ccc(-c2ccc(N)cc2)cc1,Cc1ccccc1,288.6098,371.01172,0.34621865,4387.8125,2898.533,3.970815,7.14675
N#CC(=NNc1ccc(C#N)cc1)c1nc(-c2ccccc2)cs1,ClCCl,385.2224,465.46576,0.039122254,3746.6755,3790.2268,4.3792496,0.6828742
Cc1cc(O)c(C(=O)C=Cc2ccc(Cl)cc2)c(=O)o1,ClCCl,363.39233,455.17142,0.37474868,6090.4277,3768.4443,4.286072,3.178062
C=CCOc1ccc(-c2nc3cc(C(NC(=O)OC(C)(C)C)C(=O)OC)ccc3o2)cc1,CO,300.20062,343.6543,0.5753248,6296.332,4327.8984,4.5601754,-1.876327
c1ccc(-c2nc(-c3c4ccccc4cc4ccccc34)n3ccccc23)cc1,CC#N,387.94598,514.3186,0.08963537,4730.995,4079.5894,4.051868,5.198745
Cc1ccc(N(c2cc(C(C)(C)C)ccc2C)c2ccc3ccc4c(N(c5ccc(C)cc5C)c5cc(C(C)(C)C)ccc5C)ccc5ccc2c3c54)c(C)c1,Cc1ccccc1,434.15402,496.2433,0.73243856,3583.0032,2067.7605,4.5104175,12.907899
Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(cc(-c5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)cc5)c5nsnc54)c4nsnc34)cc2)cc1,Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(cc(-c5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)cc5)c5nsnc54)c4nsnc34)cc2)cc1,567.933,708.5059,0.403206,4317.0986,2405.6287,4.2144985,14.874388
COc1ccc(C2=Nc3cccc4[n+]3[B-](F)(O2)OC(c2ccc(OC)cc2)=N4)cc1,COc1ccc(C2=Nc3cccc4[n+]3[B-](F)(O2)OC(c2ccc(OC)cc2)=N4)cc1,435.0496,485.37415,0.3595651,2832.9214,2560.407,4.5693645,2.374267
C(=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1,CC#N,388.25983,533.95844,0.2922551,4559.0093,3569.0847,4.7304416,8.401245
O=C1C2=C(O[B-](F)(F)[n+]3c2ccc2ccccc23)c2ccc(N3CCOCC3)c3cccc1c23,CO,445.0667,570.41455,0.39800295,4618.6226,2411.2192,4.124601,4.0529194
c1csc(-c2cnc(-c3cccs3)c3nonc23)c1,c1ccncc1,459.41122,634.92566,0.2236425,4591.217,3579.8743,3.6542535,5.6001983
O=Cc1ccc(N(c2ccc(C=O)cc2)c2ccc(-c3ccc4c(c3)C(=O)c3ccccc3C4=O)cc2)cc1,CCOCC,387.363,600.6965,0.073325485,6663.487,3453.745,3.875865,6.2143984
CCCCn1c2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc(C#N)cc2c2cc(C#N)cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c21,ClCCl,342.44662,429.52686,0.5030265,6630.463,3486.2505,4.684289,4.663994
COc1ccc(C(=O)C=C2C(=O)Nc3ccccc32)c(OC)c1,CN(C)C=O,342.83408,396.8847,0.16864367,4425.2144,4241.4336,3.9960384,5.112164
Cc1cc(C(F)(F)F)nc2c1ccc1nc(-c3ccc(F)c(F)c3)cn12,c1ccccc1,366.55154,436.89386,0.7693108,5653.0483,3062.627,3.7013352,9.34729
CN(C)c1ccc(C#Cc2ccccc2)cc1,CS(C)=O,325.7976,431.44174,0.13877092,5488.768,5198.4,4.316775,-1.6499095
Ic1ccc(-c2c3ccc(=[N+]4CCCCC4)cc-3oc3cc(N4CCCCC4)ccc23)cc1,ClCCl,553.2428,572.6024,0.70529354,1343.1919,1055.2075,5.0348997,3.883426
COc1cc2c(cc1-c1cccs1)Cc1c3c(c4c(c1-2)-c1cc(OC)c(-c2cccs2)cc1C4)C(=O)N(CCC(C)C)C3=O,C1CCOC1,425.27054,488.68692,0.444478,4647.4756,2782.2207,4.354571,3.9711413
CC(C)[Si]1(C(C)C)c2cc(C=O)ccc2-c2ccc(N(C)C)cc21,CS(C)=O,385.7515,531.79614,0.5818219,5505.0176,4007.1787,4.4909654,2.1566672
CCOC(=O)CCOc1ccc(C(c2c(C)[nH]c3ccccc23)c2c(C)[nH]c3ccccc23)cc1OC,CC#N,281.33813,324.97064,0.12032926,5201.533,4151.578,4.0901294,4.0783997
CCOC(=O)CC[N+]1=c2cc3c(cc2CCC1)=Cc1c(c2cc4c5c(c2oc1=O)CCCN5CCC4)O3,CO,614.7053,667.487,0.104632154,1753.2042,1437.5352,4.83973,3.627798
CN(C)c1ccc(C=Cc2cc(C=Cc3ccc(N(C)C)cc3)nc(C=Cc3ccc(C(F)(F)F)cc3)n2)cc1,Cc1ccccc1,407.7584,488.57852,0.5324496,4723.8096,3004.7644,4.707646,3.5647163
COC(=O)c1cc(=O)n(C)c2cc(-c3ccc(OC)cc3)sc12,CN(C)C=O,403.4782,478.99667,0.85171026,3885.8616,3274.3843,4.2755456,7.5476437
CN(C)c1ccc(-c2ccc(-c3ccc(N(C)C)cc3)c3nc(-c4ccccc4)c(-c4ccccc4)nc23)cc1,CCCCCC,431.14404,531.0266,0.31265488,5336.8247,2330.4202,3.9892828,2.7788053
COc1ccc2cc(-c3ccc(S(C)(=O)=O)cc3)oc(=O)c2c1,CN(C)C=O,338.4842,427.82803,0.47575137,6953.956,4137.787,4.183286,3.3941607
COc1ccc(-n2c3ccccc3c3cc(C=CC(=C(C#N)C#N)c4ccccc4)ccc32)cc1,CC#N,437.13342,569.4569,0.08670345,4214.468,3048.1543,4.39755,3.8901734
CN(C)c1ccc2nc(C=Cc3ccccc3)c(=O)oc2c1,ClC(Cl)Cl,456.88498,567.89606,0.7175193,4551.998,2884.8823,4.331952,6.9865146
c1ccc2c(-n3c4ccccc4c4ccccc43)cccc2c1,CCOCC,304.65186,370.12476,0.37441874,4991.493,3488.2214,4.24136,7.4467707
CN(C)c1ccc(/C=C/C=C2\CC/C(=C\C=C\c3ccc(N(C)C)cc3)C2=O)cc1,c1ccccc1,478.06314,589.4309,0.41604918,4702.2334,2741.1846,4.651067,2.8635144
c1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(-n2c3ccccc3c3ccccc32)c1,ClC(Cl)Cl,316.97372,368.72693,0.31075978,4684.37,3531.436,4.449055,-1.1295171
Cc1ccc(C2=Nc3cccc4[n+]3[B-](F)(O2)OC(c2ccc(C)cc2)=N4)cc1,Cc1ccc(C2=Nc3cccc4[n+]3[B-](F)(O2)OC(c2ccc(C)cc2)=N4)cc1,426.50653,474.63638,0.3689128,3147.0732,2680.3276,4.564973,3.5144703
O=S(=O)(c1cccc(N2c3ccccc3Oc3ccccc32)c1)c1cccc(N2c3ccccc3Oc3ccccc32)c1,ClC(Cl)Cl,341.91272,555.4444,0.09214643,6744.7793,4239.999,3.5605507,16.066761
COc1cc(C=Cc2ccncc2)c(OC)cc1C=O,CN(C)C=O,390.92142,456.6704,0.28004628,4663.1475,3141.346,4.324891,2.289083
CCn1c2cc(OC)ccc2c2c3nsnc3c3c4ccc(OC)cc4n(CC)c3c21,Cc1ccccc1,411.3944,486.1631,0.20100571,3137.6294,3458.8655,4.3071923,10.483393
COc1ccc(-c2nc3c(ccc4ccccc43)oc2=O)cc1,c1ccccc1,399.53894,476.56488,0.49641418,4799.8687,3345.2212,4.244693,3.5401082
CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)=C2c2ccc(C(=O)O)cc2)N(CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21,CS(C)=O,787.0246,800.42725,0.029409766,783.8635,244.53857,5.1731343,2.4307055
CC(=O)c1ccc(-c2nc3ccc(N(C)C)cc3s2)cc1,c1ccccc1,402.80884,504.54575,0.8702453,4972.829,3181.6467,4.346388,3.016194
O=C1C(=C2Sc3ccccc3C2=O)Sc2ccccc21,CO,502.8382,614.11304,0.13522883,2682.836,2929.3396,4.0562224,4.2807636
NC(=O)Cc1cccc2ccccc12,[2H]O[2H],281.437,331.99075,0.07833651,5106.126,3628.409,3.9402387,33.205975
Clc1ccccc1-c1nc2sc3ccccc3c2s1,CS(C)=O,328.80762,405.11374,0.5225611,6062.1113,3570.4644,4.196615,0.09663296
CCCCCCn1c(=O)c2c3[nH]c4cc5sc6c([nH]c5cc4sc3c3c(=O)n(CCCCCC)c(=O)c3c2c1=O)c1c(=O)n(CCCCCC)c(=O)c1c1c(=O)n(CCCCCC)c(=O)c61,ClCCl,556.2808,656.8531,0.4359701,4840.475,1906.7831,4.3254814,12.441099
COC(=O)C(Cc1ccc2oc(-c3ccc(N(C)c4ccccc4)cc3)nc2c1)NC(=O)OC(C)(C)C,CCCCCCCCCC,368.85593,421.88638,0.717233,3819.3333,3221.7454,4.3398204,2.6303444
c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)n2)cc1,O=P(c1ccccc1)(c1ccccc1)c1ccccc1Oc1ccccc1P(=O)(c1ccccc1)c1ccccc1,369.26862,450.7515,0.76299274,4288.6177,3709.3223,4.312599,14.97588
Fc1ccc(C2=[N+]3C(=Nc4c5ccccc5c(-c5ccc(F)cc5)n4[B-]3(F)F)c3ccccc32)cc1,ClCCl,683.3054,720.2603,0.25289428,1485.0825,884.2671,4.9126244,4.4840803
Cn1cc(-c2nc3ccccc3nc2C=CN2CCCC2)c2ccccc21,CC#N,421.11963,547.7094,0.27434263,4540.5244,3462.045,4.3084846,4.5781374
COC(=O)C(Cc1ccc2oc(-c3c4ccccc4cc4ccccc34)nc2c1)NC(=O)OC(C)(C)C,CS(C)=O,397.77377,512.3916,0.34715566,4389.873,3897.657,4.125825,6.4016294
c1ccc(Cn2c3sccc3c3c4nsnc4c4c5ccsc5n(Cc5ccccc5)c4c32)cc1,Cc1ccccc1,427.1148,509.44073,0.44487315,3515.9854,2985.5085,4.1833267,8.850735
CC[NH+]=c1cc2oc3cc(NCCOC(=O)C(NC(=O)OC(C)(C)C)C(C)C)c4ccccc4c3nc-2cc1C,O,584.47815,644.82947,0.2624589,2673.5713,1547.2297,4.637855,3.361516
Cc1ccc(-n2c(-c3cccc4cc[n-]c34)[nH+]c3c4ccccc4c4ccccc4c32)cc1,Cc1ccccc1,377.87802,497.4126,0.067350894,4452.9844,3396.7764,3.8951423,8.841396
CCCCCCCCC1(CCCCCCCC)c2cc(C=O)ccc2-c2ccc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)cc21,CS(C)=O,400.4664,532.05035,0.4591452,5336.219,3914.7114,4.768176,7.6205134
O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc1,O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc1,344.7343,400.6136,0.6233121,5211.1094,3531.551,4.1652207,4.160858
Clc1nc(Cl)nc(Nc2cc3ccc4cccc5ccc(c2)c3c45)n1,CC#N,356.79578,380.18628,-0.12226981,2538.4648,1178.7184,3.4085388,87.76781
O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12,CCO,496.48492,533.49347,0.1195516,2849.8547,2533.7107,3.9733274,-0.15547514
Cc1cc2cc(N3c4ccccc4Oc4ccccc43)ccc2c(=O)o1,Cc1ccccc1,371.44815,504.14664,0.18660994,5223.365,3481.8655,3.5794775,14.445021
CN(C)c1ccc(C=Cc2ccc(-c3ccc(C=Cc4ccc(N(C)C)cc4)s3)s2)cc1,CC#N,427.21072,587.2192,0.025500655,6025.6963,3017.7354,4.5750666,0.89675474
CCCCCc1ccc(C#Cc2cc(C#Cc3ccc(CCCCC)cc3)c3ccc4c(C(=O)c5ccccc5)cc(C#Cc5ccc(CCCCC)cc5)c5ccc2c3c54)cc1,ClCCl,478.9745,532.0209,0.45737845,3080.1711,2253.1738,4.5428314,4.6505747
O=C1c2ccccc2C(=O)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc21,C1CCOC1,448.74612,665.62335,0.046352237,4622.3677,3018.0793,3.9303184,7.3622637
C=Cc1ccc(-c2ccc(-c3nnc(-c4ccc(-c5nnc(-c6ccc(-c7ccc(C=C)cc7)s6)o5)cc4)o3)s2)cc1,CCCCCCO,327.69855,387.81406,0.7483779,5499.411,5035.581,4.4494724,2.0081096
c1ccc(C(=C(c2ccccc2)c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(C(=C(c7ccccc7)c7ccccc7)c7ccccc7)cc6)s5)c5nsnc45)s3)cc2)c2ccccc2)cc1,c1ccc(C(=C(c2ccccc2)c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(C(=C(c7ccccc7)c7ccccc7)c7ccccc7)cc6)s5)c5nsnc45)s3)cc2)c2ccccc2)cc1,536.0136,639.61707,0.5589403,5252.9854,1960.7651,4.1421695,5.734695
CC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4c3c2c(c1)c(=O)n1c4nc2c3cc(C(C)(C)C)cc4ccc5cc(C(C)(C)C)cc(c5c43)c21,c1ccccc1,405.3429,509.4235,0.33581427,3298.8862,3063.2563,3.7330134,37.004745
CN(C)c1ccc(C=Cc2ccc(-c3nnc(-c4ccc(-c5cc6ccccc6s5)cc4)o3)cc2)cc1,ClC(Cl)Cl,363.19897,440.32343,0.33278576,5527.8125,3653.695,4.621709,3.6618922
COc1ccc2cc(C3=[N+]4C(=Nc5c(-c6ccccc6)cc(-c6ccc7cc(OC)ccc7c6)n5[B-]4(F)F)C(c4ccccc4)=C3)ccc2c1,ClCCl,702.7886,734.2802,0.22522067,1378.0159,691.4685,4.932392,2.7364235
CCCSc1ccc2n1[B-](F)(F)[N+]1=C(SC#N)C=CC1=C2c1ccccc1,CCCCCC,539.9214,567.9839,0.27632353,1666.2634,1199.6615,4.924859,2.276775
O=c1c2cc(-n3c4ccccc4c4ccccc43)ccc2sc2ccc(-n3c4ccccc4c4ccccc43)cc12,C1CCOC1,392.856,484.87225,0.16992351,3605.5466,2828.9106,4.3209376,5.524983
O=C1CC(c2ccc([N+](=O)[O-])cc2)c2c(c3ccccc3c3nc4cc(Cl)c(Cl)cc4nc23)O1,ClC(Cl)Cl,412.22778,458.7814,0.14747876,2560.4248,2893.6892,4.055709,8.591097
CCN(CC)c1ccc2c(c1)oc(=O)c1cnc3c(c(C)nn3-c3ccccc3)c12,CCOC(C)=O,392.5746,435.12286,0.7196456,2535.33,2356.7083,4.553737,7.047192
N#Cc1c(C=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)cc(-c2ccccc2)cc1N1CCCCC1,Cc1ccccc1,391.85162,457.5975,0.71327615,4159.5903,2855.5056,4.586829,1.6454773
Cc1cc(=O)oc2c3c4c(cc12)CCCN4CCC3,CCCCl,389.8672,432.44983,0.85894936,3463.1152,3140.3042,4.6165686,3.7950325
COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(OC)n2)cc1,CN(C)C=O,345.59766,403.64365,0.21690868,4106.5776,3298.0703,4.2057333,2.9302158
F[B-]1(F)n2c(c(Sc3ccccc3)c3c2-c2ccccc2CC3)C=C2C(Sc3ccccc3)=C3CCc4ccccc4C3=[N+]21,CC#N,619.072,661.7329,0.62297773,1199.7102,1327.5768,4.9104095,4.929263
c1ccc2c(c1)CCc1c-2cnc2c1-c1ccccc1CC2,Cc1ccccc1,310.54926,363.13123,0.29398632,4795.0845,3726.3079,3.9929633,6.529657
CC=Cc1cc(OC)cc(OC)c1,CC#N,294.23166,364.13458,0.31559822,5349.451,4168.7153,3.6352444,4.1503716
CCn1c2ccccc2c2cc(-c3cc(-c4ccc5c(c4)c4ccccc4n5CC)nc(-c4ccc(C#N)cc4)n3)ccc21,Cc1ccccc1,369.4775,397.6965,0.39779136,4372.587,2816.1182,4.489319,5.052901
CN1C(=CC=C(C=CC2=[N+](C)c3ccccc3C2(C)C)c2ccccc2)C(C)(C)c2ccccc21,CCO,618.9874,642.9653,0.13903268,784.3279,1282.2385,5.3199754,-1.6603045
CCCCN1C(=CC=CC=CC2=[N+](CCCC)c3ccc4cc(Br)ccc4c3C2(C)C)C(C)(C)c2c1ccc1cc(Br)ccc21,CN(C)C=O,665.6395,686.5089,0.3272038,1045.3169,892.3196,5.308571,0.74906254
N#Cc1c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21,c1ccc2c(c1)c1ccccc1n2P1(n2c3ccccc3c3ccccc32)=NP(n2c3ccccc3c3ccccc32)(n2c3ccccc3c3ccccc32)=NP(n2c3ccccc3c3ccccc32)(n2c3ccccc3c3ccccc32)=N1,374.56848,513.15076,1.0399091,8189.156,3479.8738,4.7085867,20.232471
CC1=C2C=CC=[N+]2[B-](F)(F)n2cccc21,CO,478.98303,513.5736,0.68177664,1756.4496,2034.707,4.4452815,2.8700576
COc1ccc(C#Cc2ccc(C#N)cc2)cc1,CCCO,327.19556,393.6142,0.24982731,5199.298,4983.7705,4.345936,-1.0112023
Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(OC(=O)C(C)c5ccccc5)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,ClCCl,621.32965,651.41833,0.14198655,91.61597,560.78735,3.574934,16.295149
Cc1c2ccccc2c(C2=C3C=CC=[N+]3[B-](F)(F)n3cccc32)c2ccccc12,CCCCCC,482.57333,511.04095,0.1385784,1164.7375,1884.8394,4.6720505,6.050845
CNCCCC1c2ccccc2C=Cc2ccccc21,CC#N,290.28784,331.23682,0.4952774,5834.13,3608.5464,4.2258134,8.558045
c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccn3nc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)nc3c2)cc1,CN(C)C=O,333.43924,417.8709,0.7158716,4175.107,4310.8525,4.5182114,4.308564
N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21,ClCCl,341.59225,517.7694,0.5270024,7811.021,3683.5322,5.6450343,6.182374
CCC12C(=C3C(=C4c5ccc(-c6ccccc6)cc5S(=O)(=O)C41CC)C(F)(F)C(F)(F)C3(F)F)c1ccc(-c3ccccc3)cc1S2(=O)=O,C1COCCO1,451.9572,538.27795,0.74654067,4545.0693,3379.2336,4.6871295,2.3229923
N#CC(C#N)=C(c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1,CC(C)=O,393.97336,528.73,-0.2568621,4207.2866,3381.2085,4.5131855,-1.4994731
COc1ccc2c(c1)CCc1c-2nc(N)c(C#N)c1-c1ccc(Br)cc1,C1COCCO1,353.76587,390.40472,0.2139811,4078.5618,3129.2651,4.329508,3.1226695
CCC1=C(C)C2=Cc3cc(I)cn3[B-](F)(F)[N+]2=C1C,CCOC(C)=O,494.75208,531.3079,0.055606574,1526.4026,2118.3838,4.5679264,-0.24745464
CCN(CC)c1ccc2cc(-c3cc(SC)c(C#N)c(=O)o3)c(=O)oc2c1,ClC(Cl)Cl,509.42288,544.51404,0.9386754,2041.071,1644.184,4.9125714,4.081795
Fc1c(F)c(F)c2c(c1F)C1=Nc3c4c(F)c(F)c(F)c(F)c4c4n3[B-]3(Cl)n5c(c6c(F)c(F)c(F)c(F)c6c5=N4)=NC2=[N+]13,CC#N,542.4815,562.7156,0.2890924,2005.3856,1667.12,4.8667064,1.6367054
CN(C)c1ccc(C(=O)Nc2ccc(F)cc2)cc1,C1CCOC1,311.94467,467.0926,0.043520123,4364.1255,5153.8125,4.560224,3.7930138
Cc1c(C)n2c(COC(=O)c3ccccc3I)c(C)c(=O)n2c1=O,CCO,387.90628,463.24316,0.6483762,4266.3477,3334.694,3.8324523,14.200842
CCC1=C(C)C2=C(C)c3c(I)c(I)cn3[B-](F)(F)[N+]2=C1C,OCC(F)(F)F,478.00592,526.90436,0.036424726,2820.8455,2593.3057,4.356953,3.7540572
CN(C)c1ccc(C2=Nc3scc(-c4ccc(N(C)C)cc4)[n+]3[B-](F)(F)O2)cc1,Cc1ccccc1,401.95657,454.73276,0.59281737,3327.896,2803.4148,4.709073,-4.169271
Cc1cccc(C2=CC3=C(c4c(C)cc(C)cc4C)c4cc(-c5cccc(C)c5)c(-c5cccc(C)c5)n4[B-](F)(F)[N+]3=C2c2cccc(C)c2)c1,Cc1ccccc1,568.755,613.497,0.6953716,1777.974,1482.7959,4.7464986,4.478279
Cc1cc(C)n2c1C=C1c3ccccc3C(c3cccn3C)=[N+]1[B-]2(F)F,C1CCOC1,581.91943,599.4149,0.90615386,994.8345,1007.63464,4.881126,5.8657975
O=S1(=O)C2=C(c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc31)C1(C3=C(c4ccccc41)S(=O)(=O)c1cc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc13)c1ccccc12,CC#N,430.9817,610.1608,-0.20911503,5974.1914,3325.2163,4.40815,5.882361
CC(C)(C)c1ccc(-c2c(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c(C#N)c(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c(-c3ccc(C(C)(C)C)cc3)c2-c2ccc(C(C)(C)C)cc2)cc1,ClCCl,341.65558,407.1236,0.27098265,4329.4663,3387.2754,4.666189,4.438858
CC1(C)c2ccccc2N(c2ccc(-c3n[n+]4c(o3)-c3ccccc3O[B-]4(F)F)cc2)c2ccccc21,C1COCCO1,371.29587,513.60986,0.3900677,5156.0566,3297.0605,4.0819774,9.165941
CC1=[N+]2C(=c3c4c5ccccc5cc5cccc(c6cc(C)n(c36)[B-]2(F)F)c54)C=C1,CS(C)=O,578.65753,638.3937,0.23523787,2485.708,1687.0525,4.290899,0.55412483
Cc1cc(C)c2c(c1)c1cc(C)cc(C)c1n2-c1ccc2c(c1)B(c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1cc(-n3c4c(C)cc(C)cc4c4cc(C)cc(C)c43)ccc1N2c1ccccc1,Cc1ccccc1,404.46573,454.53912,0.48645067,3530.7676,2981.758,4.4959188,16.14608
Oc1cc(-c2ccco2)ccc1-c1nc2ccccc2s1,Cc1ccccc1,353.50494,481.3597,0.039377987,5176.6396,3428.8638,3.3974385,3.959887
O=Cc1ccc2c(c1)c1ccccc1n2-c1cc2ccccc2c2ccccc12,O=Cc1ccc2c(c1)c1ccccc1n2-c1cc2ccccc2c2ccccc12,326.8291,410.7046,0.101872,5147.049,4479.244,3.9647145,11.4730015
Nc1ccc2cc(-c3ccc(C(F)(F)F)cc3)oc(=O)c2c1,CCCCCC,321.6566,395.4207,0.2664722,5975.885,3440.9834,4.1454153,2.2506814
O=C1Cc2cc3c(cc2CCCc2ccc(cc2)CCC3)CC(=O)Cc2ccc(c3nsnc23)C1,C1CCCCC1,399.03497,477.6391,0.4582889,2832.9607,3283.1602,2.8124704,27.097961
CCCCCCCCCCCCCCCCCCCCN1C(=O)c2cc(C#Cc3cc4ccccc4s3)c3c4c(cc(C#Cc5cc6ccccc6s5)c(c24)C1=O)C(=O)N(CCCCCCCCCCCCCCCCCCCC)C3=O,CCCCCCCCCCCCCCCCCCCCN1C(=O)c2cc(C#Cc3cc4ccccc4s3)c3c4c(cc(C#Cc5cc6ccccc6s5)c(c24)C1=O)C(=O)N(CCCCCCCCCCCCCCCCCCCC)C3=O,496.25684,610.66174,-0.12571084,6252.461,2118.0315,4.612362,9.361277
Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc3ccc4ccccc4c3c3c2cc(N(C)C)c2ccccc23)c(C)c1,Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc3ccc4ccccc4c3c3c2cc(N(C)C)c2ccccc23)c(C)c1,465.75546,529.73834,0.20977259,3448.6934,2193.7424,3.2382536,25.034536
O=C(O)c1cc2c(ccc3ccccc32)oc1=O,C1COCCO1,367.12683,439.85593,0.3205444,5614.816,3400.1433,4.25543,3.9679518
Brc1ccc(-c2nc(-c3ccc(C#Cc4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)nc(-c3ccc(C#Cc4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)n2)cc1,C1CCOC1,369.27057,492.10782,0.5984956,4889.407,3923.5076,4.767213,15.22949
CN(C)c1ccc(-c2cc(-c3ccc4ccccc4c3)nc(-c3ccccc3)n2)cc1,C1CCCCC1,362.67673,425.6908,0.4612314,4465.5444,2923.7842,4.3592076,4.108408
CSc1sc(C(N)=O)c2nnn(C)c(=O)c12,CS(C)=O,404.949,507.96475,0.1828199,3846.1108,3903.5107,3.8515484,5.8723116
N#Cc1c(N2CCCCC2)cc(-c2ccc(Br)s2)c2c1CCc1ccccc1-2,N#Cc1c(N2CCCCC2)cc(-c2ccc(Br)s2)c2c1CCc1ccccc1-2,377.75156,481.45248,0.2400342,5179.3784,2753.6548,4.0878067,5.535401
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)c2ccsc12,CC#N,281.1643,321.12897,0.18832184,6263.7354,4956.769,3.9201484,-0.97770214
CN(C)c1ccc(-c2nc3c(c4c2-c2ccc(C#N)cc2CC4)-c2ccc(C#N)cc2CC3)cc1,CCOC(C)=O,342.9035,472.02228,0.28728795,5822.3066,3564.2246,4.28923,2.362195
N#CSC1=CC2=C(c3ccccc3)c3ccc(N4CCOCC4)n3[B-](F)(F)[N+]2=C1N1CCOCC1,CCCCCC,543.049,589.099,0.3753749,2838.6116,1584.8304,4.5438457,3.7147875
CC(=O)Nc1ccc2c3cccc4cccc(c5cccc1c52)c43,CC#N,445.9032,490.37827,0.5223498,2755.7112,2310.2988,4.499647,5.7956524
O=C(c1ccc(N(c2ccccc2)c2ccccc2)cc1)C1C(c2ccc(F)cc2)CC(O)(c2ccccn2)CC1(O)c1ccccn1,ClCCl,368.03485,501.7114,0.3791735,3855.6797,3399.655,4.441104,10.698158
N#Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4)ccc2c2c3nc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)n2-c2ccccc2)cc1,CCOCC,364.89423,464.5305,0.68642044,6092.4985,3219.9578,4.6035004,1.5357513
Cc1ccccc1C(C#N)=Cc1ccc(N(C)C)cc1,C1COCCO1,366.0208,448.42578,0.036266327,4329.1455,4699.761,4.4904184,0.74449205
CCCCc1c2ccccc2c(-c2ccc(-c3nc4cc(CC(NC(=O)OC(C)(C)C)C(=O)OC)ccc4o3)cc2)c2ccccc12,CC#N,385.89905,452.34198,0.39212698,4332.447,3938.453,4.2131968,3.3003924
C#CCN1C(=O)C(C=Cc2cc(C)ccc2C)N=C1C,CCOC(C)=O,349.14365,433.53476,0.27708885,5618.832,3526.8352,4.130994,3.0278547
CCN(CC)c1ccc2cc3c(cc2c1)C1(c2ccccc2Oc2ccccc21)c1cc2cc(N(CC)CC)ccc2cc1C3=O,CC#N,451.7181,535.27405,0.26410198,2862.6968,2532.6504,4.3333383,9.2945595
Nc1ccc2c(c1)Cc1ccccc1-2,C1CCCCC1,306.36588,349.55322,0.45987612,4666.2915,2893.7021,3.9295359,5.860487
C(=Cc1nc(C=Cc2ccccc2)nc(C=Cc2ccccc2)n1)c1ccccc1,ClCCl,342.9017,419.10388,0.26980987,6657.902,5205.686,4.2384424,15.912779
CCCCn1c(-c2ccc(-c3nnc(-c4ccc(-c5nc(-c6ccccc6)c(-c6ccccc6)n5CCCC)cc4)o3)cc2)nc(-c2ccccc2)c1-c1ccccc1,ClCCl,357.55408,437.3601,0.6127769,6282.2646,4308.898,4.5482364,1.2247868
CC(C)(C)NC(=O)c1ccc(F)c2ccc3c4ccccc4c4ccccc4c3c12,ClCCl,346.4279,395.17218,0.09326029,3085.8855,3355.808,4.164992,6.083658
CSc1sc(C(=O)c2ccccc2)c2nn[nH]c(=O)c12,CS(C)=O,413.9505,504.96207,0.038347006,4023.4883,3740.9338,3.932363,1.6916423
CN(C)c1ccc(-c2ccc(-c3ccc(N(C)C)cc3)c3nc(-c4ccccc4)c(-c4ccccc4)nc23)cc1,ClC(Cl)Cl,432.99875,620.7357,0.19489892,5393.5947,3092.0466,4.021046,5.989229
c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3-n3c4ccccc4c4c5oc6ccccc6c5ccc43)n2)cc1,C1CCOC1,356.93958,467.53717,0.49655935,3993.625,3564.5142,4.523108,5.97325
CCCCCn1c2ccc(S(=O)(=O)Cl)cc2c(=O)c2cc(S(=O)(=O)Cl)ccc21,CS(C)=O,400.39682,432.22766,0.79660034,2482.4443,2732.2588,3.9396915,10.155151
O=C([O-])c1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3,CC(C)O,553.0645,588.17664,1.0173906,1261.6648,1322.2616,4.943324,6.0958514
CCC1=C(C)C(=O)n2c1cc1c(c(C)c(C(=O)OC)n1C)c2=O,C1CCCCC1,383.48706,430.70477,0.32685715,4305.1274,3486.0044,4.2568016,4.9224834
O=C1C(=c2c(=O)c3c4ccccc4cc4cc5ccccc5c2c43)C(=O)c2ccccc21,CCCCCC,490.2366,551.5138,0.16718209,3188.4292,1947.6494,4.2183805,8.897854
Nc1cc2oc3cc(O)c(F)cc3c(=O)c2cc1F,CCO,364.8559,443.4779,0.3599001,4316.413,3492.1033,4.2679863,3.0680547
CC1=CC(C)=[N+]2C1=Cc1c3ccccc3c(C#Cc3cccs3)n1[B-]2(F)F,CCOC(C)=O,596.38086,620.3459,0.6407939,1494.9888,1241.5947,4.754861,3.3327122
CC(Nc1c2ccc(=[N+]3CCCCC3)cc-2oc2cc(N3CCCCC3)ccc12)C(=O)OC(C)(C)C,ClCCl,496.12524,531.1817,0.5500586,2351.9275,1686.2305,4.785934,2.659441
c1ccc2cc(-c3c4ccccc4c(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c4ccccc34)ccc2c1,c1ccc2cc(-c3c4ccccc4c(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c4ccccc34)ccc2c1,408.00177,429.71088,0.7402364,4714.888,2291.3152,3.9096353,11.708768
COc1cc(C=Cc2cc[n+](Cc3ccc(Br)cc3)cc2)ccc1O,CCCCO,430.4073,552.6118,0.11313836,4588.2524,2819.9004,4.3389916,1.45151
COc1ccc(C=Cc2cc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)nc(C=Cc3ccc(N(C)C)cc3)n2)cc1,Cc1ccccc1,411.92133,483.5859,0.61301494,4324.0737,2945.4954,4.746222,1.4569983
O=C(c1ccc(C(=C(c2ccccc2)c2ccc(C(=O)c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)c2ccccc2)cc1)c1ccc(-n2c3ccccc3c3ccccc32)cc1,O=C(c1ccc(C(=C(c2ccccc2)c2ccc(C(=O)c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)c2ccccc2)cc1)c1ccc(-n2c3ccccc3c3ccccc32)cc1,361.51028,514.49713,0.72128457,5674.7085,4296.5767,4.119778,25.045086
CN(C)c1ccc(C2=C3C=C(c4ccc(C=O)cc4)SC34c3ccccc3C2c2ccccc24)cc1,CO,452.95493,648.12335,0.27311903,5183.246,3015.838,4.205467,1.5322719
COc1ccc(-c2cc3c(ccc(=O)n3C)s2)cc1,ClCCl,351.29916,411.74112,0.6216399,4551.5503,3486.8987,4.3997884,0.65773535
CCNc1cc2oc3cc(=[NH+]CC)c(C)cc-3c(-c3ccccc3C(=O)OCC)c2cc1C,CCCO,514.3425,526.964,1.0611818,1033.5386,1052.5986,5.0116825,4.2492867
COC(=O)CNC(=O)c1nc2c(N(C)C)nc(N(C)C)nc2n1Cc1ccccc1,C1COCCO1,324.1417,386.9845,1.115712,4100.8916,3408.9783,4.3294845,9.896341
COC(=O)C(Cc1ccc2oc(-c3ccc(Nc4ccccc4)cc3)nc2c1)NC(=O)OC(C)(C)C,CCC(C)CC,345.76968,375.86884,0.9525333,3817.8901,3030.4773,4.28895,2.2797852
N#Cc1ccc(-c2ccc3c(c2)C(=O)c2cc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc2-3)cc1,CCCCCC,400.26233,518.4519,0.18702462,4908.214,3611.893,4.0713806,6.6337667
CN(C)c1ccc(C=Cc2cc(C=Cc3ccc(N(C)C)cc3)nc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)n2)cc1,CC#N,415.68835,567.49036,0.14248776,4793.2847,3788.4036,4.700652,0.6427474
Cc1ccc2-c3ccc(C=Cc4cccn4C)cn3->[Zn+2]<-n2c1,CCO,419.33954,578.3099,0.27731532,5265.302,3816.3037,4.296713,3.350521
CCC1(CC)c2cc(-c3ccc(C(C)(C)C)cc3)ccc2-c2ccc(-c3ccc4c(c3)C(CC)(CC)c3cc(-c5ccc6c(c5)C(CC)(CC)c5cc(-c7ccc(C(C)(C)C)cc7)ccc5-6)ccc3-4)cc21,CCCCCCCCCC,363.67242,395.53195,1.1912179,4030.0852,2604.1558,5.285784,-1.9038825
Cc1c(COC(=O)Cc2c[nH]c3ccccc23)n2c(OCC(=O)Cc3c[nH]c4ccccc34)c(C)c(=O)n2c1=O,CCO,377.92816,454.2965,0.68696356,4365.8867,3523.979,3.8110607,12.963085
O=CN1N=C(c2ccc(Br)cc2)CC1c1ccccc1,CCOC(C)=O,291.7313,342.94482,0.1309421,4953.5605,4283.0645,4.4188323,1.505198
COc1cccc(C2=CC3=C(c4c(C)cc(C)cc4C)c4cc(-c5cccc(OC)c5)c(-c5cccc(OC)c5)n4[B-](F)(F)[N+]3=C2c2cccc(OC)c2)c1,C1CCCCC1,582.8854,609.90137,0.9005978,1391.9675,1190.6473,4.8696923,4.82388
Cc1cc2ccccc2c2[nH]c3ccccc3c12,ClCCl,319.16248,362.602,0.17174709,4362.6245,3112.7024,4.1639266,10.817147
COc1cc(C=CC2=CC(C=Cc3ccc(O)c(OC)c3)=[O+][B-](F)(F)O2)ccc1O,CCO,495.42123,567.01825,0.13899548,3443.0396,2756.2454,4.7008758,0.35713816
COC(=O)c1c2ccccc2nc2ccccc12,C1COCCO1,367.6885,402.13217,-0.019382417,3723.0706,3760.5273,4.1281705,1.33528
CCC1=C(C)C2=C(c3c(C)cc(C)nc3-c3cccs3)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C,C1COCCO1,519.95746,552.4497,0.5693131,1115.6013,1286.1915,4.9183774,4.8180766
c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)C(c4ccccc4)(c4ccccc4)c4ccccc4-6)cc3)n2)cc1,O=P(c1ccccc1)(c1ccccc1)c1ccccc1Oc1ccccc1P(=O)(c1ccccc1)c1ccccc1,370.29443,453.65363,0.7946727,4242.801,3712.2534,4.361515,16.35638
CCCCCCCCCCCCn1nnc(-c2ccc(C#Cc3ccc(C#Cc4ccc(-c5nnn(CCCCCCCCCCCC)n5)cc4)c4nc5c6ccccc6c6ccccc6c5nc34)cc2)n1,C1CCOC1,423.3936,488.02286,0.090331435,4377.8076,2582.938,4.4480996,4.3748407
N#Cc1ccc(/C=C/c2c3ccccc3cc3ccccc23)cc1,CO,392.7081,506.18408,0.10627797,5301.969,4018.7861,4.209651,1.1636763
CC(C)(C)C1Nc2c(Cl)cc(Cl)cc2C(=O)N1Cc1ccccc1,c1ccccc1,354.24658,425.12878,-0.058146477,3745.2493,3685.583,3.3711433,13.587511
CC1=C(c2ccccc2)C(C)=[N+]2C1=C(c1c(-c3ccccn3)nc3ccccn13)c1c(C)cc(C)n1[B-]2(F)F,ClCCl,519.29083,560.16583,0.37023273,1404.9307,1649.4081,4.7450266,2.4160213
CN(CC(O)c1cccc(O)c1)c1ccc([N+](=O)[O-])c(C2CC(c3cccc4ccccc34)=NN2c2ccccc2)c1,Cc1ccccc1,386.98618,478.33313,0.18194385,4387.4375,4094.7466,4.735846,1.2421107
CN(C)c1ccc(C=Cc2nc3ccc(Br)cc3nc2-c2ccccc2)cc1,ClCCl,449.79758,580.67914,0.063382626,4380.3574,2901.567,4.496848,2.2860093
CN(C)c1ccc(C=C2CCC(=Cc3ccc(C#N)cc3)C2=O)cc1,CCOC(=O)c1ccccc1,466.96545,630.99524,0.10186459,4720.9546,2401.2976,4.462897,2.9642057
C(=Cc1ncccn1)c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1,C1CCOC1,375.06918,493.97363,0.53032756,5103.3203,3678.132,4.5512958,5.972086
COCCOCCOCCOCCOc1ccc(OCCOCCOCCOCCOC)c(C=O)c1,CN(C)C=O,346.40366,450.71536,0.15011893,5461.533,3339.4312,3.8123584,4.4088726
CC(C)(C)c1cc2ccc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc4c5nc6cc(C#N)c(C#N)cc6nc5c(c1)c2c34,CCCCCC,520.61005,620.6477,0.27718785,4043.2344,2302.827,4.3318806,10.038918
Cn1cccc1-c1nc2ccccc2nc1C=CN1CCCC1,ClCCl,411.12967,523.1229,0.49025944,4729.052,3229.9692,4.3092556,5.036219
CCCCN1c2ccccc2B(c2ccccc2C(F)(F)F)c2ccccc21,ClCCl,362.5818,430.75137,0.84749377,3325.7078,3022.6333,3.8499146,19.24796
CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1,CC1CCCCC1,427.03607,466.22034,0.68039,3225.457,2765.041,4.9357557,3.3618119
COc1ccc2c(c1)c1c(c3cc(OC)ccc32)=[N+]2C(=C(c3c(C)cc(C)cc3C)c3cc4c5cc(OC)ccc5c5ccc(OC)cc5c4n3[B-]2(F)F)C=1,CC#N,659.27295,708.3086,0.17749323,1166.9702,1377.024,5.060577,2.6831646
COCCOCCOc1ccc(OCCOCCOC)c(C=O)c1,CO,340.4843,458.98004,0.1710196,5111.4956,3695.668,3.2227504,5.9673624
CN(C)c1ccc(-c2ccc3c(=O)c(O)coc3c2)cc1,C1CCOC1,356.65997,482.23245,0.39086655,5750.5317,3094.8252,4.044721,3.4281843
O=C1OC(=O)c2cc(Oc3ccccc3)c3c4ccc5c6c(cc(Oc7ccccc7)c(c7ccc1c2c73)c64)C(=O)OC5=O,CN(C)C=O,515.68286,568.88354,0.45424765,3840.6992,2340.7034,4.098769,7.159682
CC1=[N+]2C(=C(c3ccccc3)c3c4c(c(C)n3[B-]2(F)F)CCc2ccccc2-4)C2=C1CCc1ccccc12,CC#N,557.0848,579.456,0.67096436,1170.4775,1224.7742,4.774616,3.3577278
CC(C)n1c(=O)c2cc3ccc4cccc5ccc(c2c1=O)c3c45,ClC(Cl)Cl,394.51282,439.67084,0.34130767,2288.6555,2040.4817,4.2343473,1.6852832
C1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C=C1,CC(=O)N(C)C,632.2831,641.2556,0.1232723,485.60767,374.6101,3.7199066,17.272558
CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc4c5cc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)ccc5c(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc4c3c2)cc1,ClCCl,411.74457,497.77325,0.46270353,6067.1562,2887.1914,4.560665,9.092596
Fc1ccc(C2=C(c3ccc(F)cc3)[Si](c3ccccc3)(c3ccccc3)c3ccccc32)cc1,Fc1ccc(C2=C(c3ccc(F)cc3)[Si](c3ccccc3)(c3ccccc3)c3ccccc32)cc1,339.06775,442.80038,0.46413508,7465.076,4519.016,4.2719445,6.465616
O=S1(=O)C2=C(c3ccc(N(c4ccccc4)c4ccccc4)cc31)C1(C3=C(c4ccccc41)S(=O)(=O)c1cc(N(c4ccccc4)c4ccccc4)ccc13)c1ccccc12,C1CCOC1,444.79807,583.2093,0.14006844,6025.156,3247.713,4.328209,5.142905
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1,Ic1ccccc1,782.7158,712.4758,0.15961985,1001.4929,-450.9275,3.9255462,17.075544
CC(C)(C)c1cc2ccc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc4c5nc6cc(C#N)c(C#N)cc6nc5c(c1)c2c34,Cc1ccccc1,536.99713,675.3206,0.37827998,4373.824,2549.8936,4.175577,15.469324
O=C(c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1)c1ccc(-n2c3ccccc3c3ccccc32)cc1,C1CCOC1,336.9748,496.60275,0.09506971,4545.809,4830.1377,4.4681096,16.342373
CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2ccc(N(c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(-c5ccc(C(F)(F)F)cc5)ccc3-4)cc21,CN(C)C=O,369.39325,471.2606,0.4603368,5097.2607,4008.2336,4.931759,6.5887036
CN(C)c1ccc(-c2cc3c(ccc4c([N+](=O)[O-])cccc43)c(=O)o2)cc1,CCOC(C)=O,432.47687,570.2275,0.27363575,5598.62,3116.029,4.436401,2.7568312
O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1c[nH]c2ccccc12,CCOC(C)=O,439.2235,593.5981,0.15101762,6838.255,2765.5154,3.7812665,7.875591
CCCCCCCCCCCCc1sc(CCCCCC)c2c3cc(CCCCCC)sc3c3sc(CCCCCC)cc3c12,ClC(Cl)Cl,344.48923,416.55493,0.05242279,4437.9443,3925.5027,4.0644073,-2.4967198
N#Cc1ccc(-n2nc(C#N)c(N3CCCC3)n2)cc1,CC#N,355.8631,440.44412,0.83286965,4590.1113,3661.0781,4.126852,12.379731
CC(C)(C)c1ccc(-c2nc3c4ccc(-c5c6ccccc6cc6ccccc56)cc4c4cc(-c5c6ccccc6cc6ccccc56)ccc4c3n2-c2ccc(C(C)(C)C)cc2)cc1,CCOC(C)=O,379.12747,435.6322,0.47961342,4660.163,3452.6152,4.460411,2.002965
COc1ccc(-c2cc3c(ccc(=O)n3C)s2)cc1,CC#N,347.7803,417.2096,0.6207371,4570.2026,3620.016,4.303276,0.4827032
CN(C)c1ccc2cc3c(cc2c1)OCCN=C3,CCOC(C)=O,382.7275,437.72696,0.73642635,4490.462,2939.6497,4.2847834,6.0155206
c1ccc(-c2nc(-c3ccc(-c4nc(-c5ccccc5)c(-c5ccccc5)[nH]4)cc3)[nH]c2-c2ccccc2)cc1,CCOC(C)=O,361.7747,417.2722,0.7575037,5817.3467,3682.3704,4.2652097,2.204853
Cc1ccc2nc(C=Cc3ccc(N(C)C)cc3)c(-c3ccccc3)nc2c1,C1COCCO1,435.8636,540.94275,0.1597651,4618.8125,2681.6428,4.44832,3.5740426
CCn1c2ccccc2c2cc(C#Cc3cc(C#Cc4ccc5c(c4)c4ccccc4n5CC)nc(SC)n3)ccc21,Cc1ccccc1,396.39124,434.4335,0.75496495,4113.449,2827.8923,4.567136,3.0946648
CCN(CC)c1ccc2cc(-c3cc(SC)c(C#N)c(=O)o3)c(=O)oc2c1,CC#N,504.99832,560.01056,0.54727274,2250.598,1809.0243,4.792153,6.7085824
COc1cc(C=Cc2nc3ccccc3o2)c(OC)cc1C=Cc1nc(C)nc(C)n1,ClC(Cl)Cl,399.50815,466.71042,0.9677725,4287.5166,2611.5027,4.4869113,10.4704685
COC(=O)c1c2ccccc2nc2ccccc12,CCCCO,373.58023,420.0959,0.07943964,3739.5415,3778.704,4.0746045,0.42134523
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1,ICI,715.5785,679.14404,0.073513985,1529.1045,-271.05005,3.9041867,14.458184
Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(C)ccc1N2c1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1,O=P(c1ccccc1)(c1ccccc1)c1ccc2oc3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3c2c1,380.04364,473.41495,0.7113297,5162.891,3541.0256,4.134504,16.450869
CCN(CC)c1ccc2nc3c4ccccc4c(=O)cc-3oc2c1,CO,526.00037,622.1695,0.5394509,2697.065,1995.5632,4.508974,5.9486423
CCN(CC)c1ccc2c(c1)oc(=O)c1cc3c(-c4ccccc4)nn(C)c3nc12,CC#N,374.68256,528.2876,0.06651679,6546.528,2797.343,4.2167892,8.269686
CCCCN1c2ccccc2Sc2cc(C=Cc3nc4nc5ccccc5nc4s3)ccc21,CS(C)=O,465.84348,711.1847,0.01318723,4888.255,2866.047,4.2263,-1.7637277
C1=CN2B(C=Cc3ccccc32)C(N2CCOCC2)=C1,C1CCCCC1,322.6221,398.29245,0.016056716,4456.8916,4534.676,3.8182833,7.0280504
F[B-]1(F)N(c2ccccc2)c2cccc3ccc4ccc[n+]1c4c23,ClCCl,415.2667,541.40375,0.22480007,4581.9893,3852.6626,3.7615502,9.27968
Cc1c2ccccc2c(C2=C3C=CC=[N+]3[B-](F)(F)n3cccc32)c2ccccc12,ClCCl,489.00342,522.2027,-0.08436754,1115.8596,2073.7979,4.5620594,2.336464
O=C1c2ccccc2NCN1Cc1ccccc1,CC#N,324.76718,402.02908,0.23380291,4213.3574,3296.5254,3.422175,8.559632
COc1ccc2c3c(cccc13)C(=O)c1ccccc1-2,CCOCC,415.8351,522.2151,0.29546672,5283.688,3307.1462,3.9110029,5.672227
CN(C)c1ccc(C2=C3C=C(c4ccc(C=O)cc4)SC34c3ccccc3C2c2ccccc24)cc1,CN(C)C=O,456.75833,634.5209,0.54985034,4852.054,2779.7192,4.26267,5.362265
O=C1c2ccccc2-c2c(-c3cccc(Cl)c3O)[nH]c(=O)n21,CO,384.18576,491.67014,0.32554382,4164.948,3386.3486,3.962862,10.27616
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1,c1ccoc1,705.3916,679.72034,0.04916662,1622.719,-217.82593,3.9350128,15.648125
CC(C)[Si](C#Cc1c2nc3c(nc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2nc4ccccc4nc12)C1c2ccccc2C3c2ccccc21)(C(C)C)C(C)C,CC(C)[Si](C#Cc1c2nc3c(nc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2nc4ccccc4nc12)C1c2ccccc2C3c2ccccc21)(C(C)C)C(C)C,542.5712,575.3954,0.055450648,2622.0369,2432.1494,3.957975,13.566734
N#CC(C#N)=C(C=Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)c1ccccc1,CCO,383.04843,483.43198,0.08871925,5696.177,4855.346,4.5153894,0.26208305
CCn1c2ccccc2c2cc(-c3cc(-c4ccc5c(c4)c4ccccc4n5CC)nc(-c4ccc(C#N)cc4)n3)ccc21,C1CCOC1,366.25137,424.33167,0.27443364,4884.9795,3537.3818,4.514136,2.9835992
COc1c2ccccc2c(-c2ccccc2)c2ccccc12,OCC(O)CO,385.7794,424.90298,0.3468496,5245.702,3341.9495,3.9236598,10.870619
CC1=CC(C)=[N+]2C1=C(c1c3ccccc3c(C)c3ccccc13)c1c(C)cc(C)n1[B-]2(F)F,CCO,494.61865,517.5035,0.05214891,874.80835,1525.7784,4.6675053,-1.7104831
CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(N(c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3ccccc3-4)cc21,CC(C)=O,349.7951,407.77344,0.19240046,4697.7627,3110.8425,4.5883636,0.70634747
O=c1cc(COc2ccc(I)cc2)c2c(ccc3ccccc32)o1,CCCO,345.01685,424.59418,0.09540355,6388.2324,4308.984,4.1237392,2.5929775
O=C(C=Cc1cn(-c2ccccc2)nc1-c1ccccc1)c1c(O)c2ccccc2oc1=O,CS(C)=O,418.08148,516.60266,0.30411905,4014.6504,3102.183,4.5348034,4.2776837
CCn1c(=O)nc2n(C)c3cc(C)ccc3nc-2c1=O,CO,435.3792,535.50073,0.1676531,4307.5723,3457.1365,4.222463,5.5603647
CC1(C)CC(N=Cc2ccc3ccc4cccc5ccc2c3c45)CC(C)(C)N1,ClC(Cl)Cl,367.53235,394.73724,0.043396562,2014.2572,1635.5348,4.481846,7.570854
CN(C)c1ccc2c(c1)-c1ccccc1C2=O,CC#N,415.48956,601.38824,0.02720499,4800.5923,3548.917,3.7819018,7.7004056
N#Cc1cc(C#N)c(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cc(-n5c6ccccc6c6ccccc65)c(C#N)cc4C#N)ccc32)cc1-n1c2ccccc2c2ccccc21,C1CCOC1,365.91846,469.52768,0.53931546,5647.3823,3422.1938,4.7510552,10.218004
CN1c2ccccc2CCc2ccccc21,CO,282.33963,374.6191,-0.19052029,4144.122,6291.0703,3.5741525,-2.442696
F[B-]1(F)n2c(c3cccc4cccc2c43)=Nc2cccc[n+]21,ClCCl,453.255,506.84506,0.99897593,5322.3955,3083.0872,4.4134035,8.556053
Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2c(C)cc(-n3c4ccccc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)cc2C)c(C)c1,CN(C)C=O,398.03992,588.0831,0.50230587,4427.3154,3765.2302,4.3885894,11.427563
CC(C)(C)c1cc(C[n+]2ccc(-c3cc[n+](Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3)cc2)cc(C(C)(C)C)c1,CC#N,279.0854,353.4887,0.20311469,5993.545,3705.3105,4.2977986,-1.4099278
Fc1cccc(F)c1[B-]1(c2c(F)cccc2F)Oc2c(ccc3c4c(ccc23)C=[N+](c2ccccc2)[B-](c2c(F)cccc2F)(c2c(F)cccc2F)O4)C=[N+]1c1ccccc1,Cc1ccccc1,520.7643,569.6459,0.9087845,3129.6345,2864.6128,4.1559987,15.843517
CC(C)[Si]1(C(C)C)c2cc(C=C(C#N)C#N)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21,CS(C)=O,482.012,650.3781,0.16320965,4353.4053,3370.4707,4.5327363,1.5432024
O=S(=O)(c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1)c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1,CN(C)C=O,343.97278,451.34885,0.6404086,4249.283,3893.5532,4.5360165,6.8495245
CC(C)[Si](C#Cc1c2nc3ccccc3nc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2nc3c(ccc4ccccc43)nc12)(C(C)C)C(C)C,CCCCCC,614.7744,631.7993,0.2787052,2028.45,857.323,4.3050365,9.665264
O=C1c2cccc3c(-n4c5ccccc5c5ccccc54)ccc(c23)C(=O)N1C1CCCCC1,ClC(Cl)Cl,401.69232,520.3552,0.3046249,3530.878,3419.8591,4.2149563,6.1297994
CC(C)(C)c1ccc(-c2ccc(-c3ccc(C(C)(C)C)cc3)c3nsnc23)cc1,ClCCl,382.9901,486.66748,0.51877075,4170.7896,3259.9897,3.7406116,7.667432
CCOC(=O)C(C#N)=C(C=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccccc1,CC#N,455.65863,597.66296,0.032496154,4017.8635,3091.6,4.566543,1.6210661
Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2c(C)cccc2-n2c3ccccc3c3ccccc32)c(C)c1,ClCCl,379.8692,487.64252,0.74642664,3595.0598,2935.5208,4.0755863,19.187754
CCCCCCCCn1c(=O)c2cc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4cc5c(=O)n(CCCCCCCC)c(=O)c5cc4c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c3cc2c1=O,c1ccccc1,505.195,584.23395,0.39890292,4279.682,1924.9347,3.901384,5.5053153
CN(C)c1ccc2c3c(ccc2c1)C(=O)CCC3,CC(C)O,353.2316,473.97702,0.5083781,4873.019,3230.0537,4.37859,5.911654
C(=Cc1nc(-c2ccccc2)[nH]c1C=Cc1ccccc1)c1ccccc1,ClCCl,369.78708,455.17673,0.3812291,6889.8276,4001.4414,4.5694814,-0.5113354
CC(C)(C)c1ccc(C2=Cc3cc4c(cc3P2(=O)c2ccccc2)C=C(c2ccc(C(C)(C)C)cc2)P4(=O)c2ccccc2)cc1,C1CCOC1,395.6194,453.6359,0.7662128,4863.441,3518.5332,4.371141,4.8018565
O=[N+]([O-])c1ccc(-c2nc3c(c4c2-c2ccccc2CC4)-c2ccccc2CC3)cc1,CO,339.2103,486.15213,-0.01084277,6441.908,4491.539,4.1020346,2.0867863
CCN(CC)c1ccc2cc(-c3ccc(-c4ccc(-c5cc6ccccc6oc5=O)cc4)cc3)c(=O)oc2c1,ClCCl,401.2815,471.1667,0.718642,4484.4585,2943.8845,4.990534,4.248942
CCN(CC)c1ccc2c(c1)oc(=O)c1cc3c(-c4ccccc4)nn(-c4ccccc4)c3nc12,CO,376.35345,534.54236,-0.028579593,6703.7153,2822.3699,4.0400896,8.055516
COC(=O)C(Cc1ccc2oc(-c3ccc(Nc4ccccc4)cc3)nc2c1)NC(=O)OC(C)(C)C,ClCCl,338.3721,413.55533,0.76157856,3756.544,3875.401,4.2372246,3.8034353
CCC1=C(C)C(=O)n2c1cc1c(CCC(=O)O)c(C)c(C)n1c2=O,CO,423.64514,511.89197,0.8985322,2854.4429,2703.3694,4.158276,15.66201
N#CC(=CC=Cc1ccc([N+](=O)[O-])cc1)c1ccccc1,CC#N,358.85553,517.7531,0.013683826,6037.951,4613.8257,4.1324873,-0.5895257
CCOC(=O)C(C(=O)OCC)C1=[N+]2C(=C(c3ccc(C)cc3)c3ccc(C(C(=O)OCC)C(=O)OCC)n3[B-]2(F)F)C=C1,ClC(Cl)Cl,501.47717,525.07245,0.73282,1652.854,1413.7493,4.996632,5.2121196
Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc3cc(N(C)C)c4ccccc4c3c3c2ccc2ccccc23)c(C)c1,Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc3cc(N(C)C)c4ccccc4c3c3c2ccc2ccccc23)c(C)c1,470.55133,531.5103,0.23357245,3480.494,2214.9824,3.3740172,21.824175
c1ccc2c(c1)OP1(=NP(Oc3ccc4ccc5cccc6ccc3c4c56)(Oc3ccc4ccc5cccc6ccc3c4c56)=NP(Oc3ccc4ccc5cccc6ccc3c4c56)(Oc3ccc4ccc5cccc6ccc3c4c56)=N1)Oc1ccccc1-2,ClCCl,345.28247,456.92633,0.8953333,2564.2163,4874.094,5.2520666,-0.21254683
CCCCCCCCOc1cc(C=Cc2cc[n+](Cc3ccc(C)cc3)cc2)c(OCCCCCCCC)cc1C=Cc1cc[n+](Cc2ccc(C)cc2)cc1,CC#N,465.36282,569.6337,0.13683406,4128.669,2551.5742,4.4407625,2.9923391
Fc1ccc(Nc2ccc3ccccc3n2)cc1,Cc1ccccc1,356.43152,417.8479,0.16656448,3419.0002,3929.3323,3.7199302,4.8360677
CCCCC(CC)Cn1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2cc(-n3c4ccccc4c4ccccc43)ccc21,C1CCOC1,338.95084,372.50662,0.40898836,4045.811,2475.432,4.446441,9.069649
C[Si](C)(C)c1cccc2c(C#N)cccc12,C1CCCCC1,324.3911,354.28595,0.40446198,4779.091,3319.309,3.9325268,11.056408
CCOC(=O)c1c(N)sc(N=Cc2cccs2)c1C(=O)OCC,CC#N,383.76263,472.98926,0.07346231,5245.1445,4378.8003,4.1793084,0.9950423
N#Cc1c(-c2ccc(Br)cc2)cc(-c2ccc(Br)cc2)[nH]c1=O,CCOC(C)=O,370.95508,429.9225,0.09822157,4026.1533,3502.9927,4.2987156,1.8118334
CC(C)(C)c1ccc(-c2cc3ccc4cc(-c5ccc(C(C)(C)C)cc5)cc5ccc(c2)c3c45)cc1,CC#N,371.85956,424.79257,0.056013763,3107.3655,2588.6536,3.8067856,52.39937
COC(=O)c1nc2c(N)nc(N(C)C)nc2n1Cc1ccccc1,ClCCl,332.54712,386.61572,1.0102458,4696.5767,3408.0513,4.2552605,9.962768
CC(C)(C)c1ccc(C2=c3c(c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc34)=[N+]3C2=C(c2ccccc2)c2c(-c4ccc(C(C)(C)C)cc4)c4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc5c4n2[B-]3(F)F)cc1,C1CCCCC1,664.8906,684.58844,0.50937027,709.4031,784.56104,5.001493,3.0737808
O=c1oc2ccccc2cc1-c1ccc([N+](=O)[O-])cc1,CS(C)=O,342.37875,469.95547,0.0417414,7032.3184,4649.4272,4.288476,2.3692064
CN(C)c1ccc(C2=Nc3sc4cc(F)ccc4[n+]3[B-](F)(F)O2)cc1,CC(C)=O,417.06946,473.94064,0.4415363,2748.0151,2439.972,4.7985697,3.0490613
COc1ccc(-n2c(-c3ccc(-c4cncc5ccccc45)cc3)nc3c4ccccc4c4ccccc4c32)cc1,COc1ccc(-n2c(-c3ccc(-c4cncc5ccccc45)cc3)nc3c4ccccc4c4ccccc4c32)cc1,336.69986,422.17917,0.4420841,6355.2266,4950.593,4.1031094,7.2404723
CCN(CC)c1ccc(C=Nc2cc3ccccc3cc2N=Cc2ccc(N(CC)CC)cc2O)c(O)c1,CC#N,416.71384,507.18002,0.17877272,6216.5015,2995.2646,4.3303003,4.955443
CCCCC1(CCCC)c2cc(C#Cc3ccc4ccc5cccc6ccc3c4c56)ccc2-c2ccc(C#Cc3ccc4ccc5cccc6ccc3c4c56)cc21,Cc1ccccc1,406.20724,424.8766,0.86224055,3767.1443,2318.938,4.958566,8.545718
COc1ccc(N=Nc2c(O)c3ccccc3n(C)c2=O)c(S(=O)(=O)O)c1,C1CCOC1,433.3949,504.26334,-0.064593345,4333.5684,3645.9075,1.3429382,15.58119
CC1(C)Cc2c(c3ccccc3c3nc4c(nc23)c2c(c3ccccc34)OC(C)(C)C2)O1,ClC(Cl)Cl,463.03027,471.9525,0.5850997,2316.4233,2453.6602,4.2094617,11.083524
c1ccc2nc3cccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c3cc2c1,CC(C)=O,367.96637,455.08948,0.22693029,3761.612,3826.214,4.198018,4.309658
O=c1c2cc(F)c(O)cc2oc2cc(N3CCCCC3)c(F)cc12,CCO,373.82074,457.76642,0.35625708,4048.7866,3319.3208,4.4157233,4.895174
COC(=O)C(Cc1ccc2oc(-c3ccc(N(C)C)cc3)nc2c1)NC(=O)OC(C)(C)C,CO,343.70288,403.59546,0.74806404,4390.1436,3468.8545,4.3279324,1.5451865
COc1ccc2c(c1)CCc1c-2nc(N)c(C#N)c1-c1ccc(Br)cc1,CO,351.24774,413.22482,0.25173068,4323.745,3207.6665,4.337427,1.3983355
CCCn1c2cccc3oc4cccc5oc6cccc1c6[c+](c45)c32,CO,509.0817,554.40314,0.4545563,2347.9897,1639.2693,3.8511317,17.070856
CC1(C)Oc2c(c3nc4ccccc4nc3c3ccccc23)CC1Br,CC(C)O,422.33722,466.10086,0.45167145,2600.8547,2297.3054,4.0172515,12.263315
O=S1(=O)C2=C(c3ccc(N(c4ccccc4)c4ccccc4)cc31)C1(C3=C(c4ccccc41)S(=O)(=O)c1cc(N(c4ccccc4)c4ccccc4)ccc13)c1ccccc12,ClCCl,453.73578,591.6569,0.18348078,6250.0337,3190.7966,4.290657,6.458194
C#CCNC1=C2C=CC=[N+]2[B-](F)(F)n2cccc21,c1ccccc1,410.02118,448.11716,0.9160985,1786.68,2703.046,4.6217504,3.2855215
Cc1cc(O)c(C(=O)C=Cc2ccc(Cl)cc2)c(=O)o1,CC#N,351.76642,453.84,0.30845308,6332.0156,4031.3135,4.2759705,1.7983198
O=c1oc2ccccc2cc1-c1nc2ccccc2o1,CS(C)=O,362.75842,471.77338,0.75605696,5888.9414,3772.9297,4.334514,6.0131483
c1ccc(-c2cc(-c3ccc(N4c5ccccc5C5(c6ccccc64)c4ccccc4N(c4ccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cc4)c4ccccc45)cc3)nc(-c3ccccc3)n2)cc1,Cc1ccccc1,377.9338,492.7892,0.43979266,4440.4546,3343.6125,4.194278,12.273964
CCC1=C(C)C2=Cc3cc4c(cc3B(O)N2C1=O)OCO4,CO,374.83286,459.92404,0.6054075,4310.17,3351.4517,4.0861564,4.61886
O=c1[nH]c2[n+](c3ccccc13)[B-](F)(F)Oc1ccccc1-2,CC#N,337.4541,429.8966,0.39205343,6012.292,4682.3965,3.8798103,3.5038452
CC(=O)Nc1ccc(S(=O)(=O)O)c(N=Nc2c(O)c3ccccc3n(C)c2=O)c1,ClCCl,419.94397,494.52393,0.032304168,4841.693,3981.966,1.4786451,14.517331
CCCCCCCCOc1ccc(C#Cc2ccc3c(c2)c2ccccc2n3CCCCCCCC)c(OCCCCCCCC)c1,ClCCl,341.1242,397.5212,0.5232638,5571.9326,3312.1443,4.6527853,3.5582035
COC(=O)C1=C(C(=O)OC)C2=CC3c4ccccc4C2(S1)c1ccccc13,ClCCl,357.46704,472.5936,0.7726117,5235.3604,3470.1475,3.583583,11.2938175
COC(=O)c1cc(=O)n(C)c2cc(-c3cc4c5c(c3)CCCN5CCC4)sc12,CO,428.70425,560.7008,-0.031426042,3826.555,3701.4768,4.3520293,5.052259
N#CC(=Cc1ccc([N+](=O)[O-])cc1)c1nc(-c2ccccc2)cs1,CC#N,369.60318,535.7294,0.1410718,5880.633,3683.107,4.062677,6.395654
COc1cc(C=C2SC(=O)NC2=O)ccc1O,CN(C)C=O,346.12512,421.09802,0.07588437,4875.995,5462.5244,4.239971,1.6643891
CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(-c2nc(-c3cccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c3)nc(-c3cccc(P(=O)(c4ccccc4)c4ccccc4)c3)n2)c1,CC#N,347.02222,554.8616,0.23340626,4698.36,4248.1484,4.182411,16.271217
O=Cc1c(O)c(-c2nc3ccccc3s2)cc2ccccc12,CC#N,361.31918,528.3406,0.09725717,5377.453,3384.0955,3.2835736,8.466472
CC(C)(C)c1ccc(-c2nc3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc4c3n2-c2ccc(C(C)(C)C)cc2)cc1,CCCCOCCCC,335.6724,385.85126,0.53780216,6832.418,2507.8665,4.4745693,2.2175598
CN(C)CCN(Cc1c2ccccc2cc2ccccc12)c1ccc([N+](=O)[O-])cn1,ClC(Cl)Cl,376.0031,400.21146,0.003921658,2716.463,3102.48,4.3754625,3.968899
CCC1=C(C)C(=O)n2c1cc1c(C)c(CCC(=O)OC)c(C)n1c2=O,CO,424.9044,510.34308,0.89878064,3289.6633,2869.198,4.169323,13.770189
COC(=O)C1=C(C(=O)OC)C2=CC3c4ccccc4C2(S1)c1ccccc13,CCOCC,354.30783,460.4029,0.73666143,5239.692,3384.768,3.621292,9.770893
CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3c([o+]c2c1)C(=Cc1ccc2c(c1)c1ccccc1n2CC)CCC3,ClCCl,657.3545,705.9752,0.20541579,1295.6433,1143.6724,5.7100253,2.4991493
CCCCC(CC)Cn1c2cc(C#N)ccc2c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c(C#N)cc21,C1CCOC1,403.16803,488.42844,0.42023492,4689.0117,3107.5874,4.143208,9.103654
CCOc1ccc2c(-c3nc(-c4cccc(Br)c4)no3)cc(=O)oc2c1,ClC(Cl)Cl,378.06702,457.42847,0.34027508,4900.3706,3547.6138,4.1752887,2.696391
CC(=O)c1c2c(cc3c(N(C)C)cccc13)CCC2,C1COCCO1,360.1222,532.89026,0.45329934,5795.659,3765.703,4.1280437,7.766851
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1,CCOCOCC,809.5045,705.3202,0.2872656,543.4995,-216.02612,4.064673,14.607541
Cn1c(=O)c(N=Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(O)c2ccccc21,C1CCOC1,418.49625,480.57852,-0.012433499,5033.1533,4101.9062,1.5155756,13.482481
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1,CC(C)(C)O,709.2921,675.7367,0.06193024,1517.748,-218.75562,4.093979,12.549871
c1ccc(-c2nc3c4ccccc4c4ccccc4c3n2-c2ccc(-c3nc4c5ccccc5c5ccccc5c4n3-c3ccccc3)cc2)cc1,CN(C)C=O,343.95496,401.5114,0.61788714,4100.2827,3252.8542,4.4889073,6.7528048
COc1nnc(Cl)nn1,OCC(F)(F)F,446.21265,499.00577,0.16520903,2651.5881,3718.902,1.679178,125.57732
C1CCN2CCCn3c2c(c2c3=NCCN=2)C1,CCCCCC,336.49222,422.24854,0.28723797,4739.5005,4378.317,3.9677088,7.499393
Nc1cccc2cccc(N)c12,Cc1ccccc1,315.04095,390.91043,0.1619353,5537.915,3176.0852,3.483854,7.2306986
CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,O,303.21722,458.1581,-0.057209402,6611.708,4630.5176,3.5078483,1.8335466
N#CC(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1,C1COCCO1,334.90646,420.04672,0.18412815,5751.3965,5326.675,4.4141793,-2.5015836
O=C(O)c1ccc(-c2nc(-c3ccccc3)c3ccccn23)cc1,CC#N,354.24173,478.38354,0.33515507,6847.9346,3944.3098,3.9646425,4.6155586
CCCCCCCCn1c(=O)c2cc3cc4cc5c(=O)n(CCCCCCCC)c(=O)c5cc4cc3cc2c1=O,ClC(Cl)Cl,434.0163,494.93213,0.4771355,3146.9375,1854.4805,3.977415,11.524549
O=[N+]([O-])c1ccc(NCCN(Cc2c3ccccc3cc3ccccc23)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1,C1CCOC1,340.74115,360.88318,0.019739896,5538.619,3188.7227,4.5219374,13.953317
Cn1cccc1-c1ccc(C#N)cc1,CCCCOCCCC,327.88803,385.1068,0.72277546,4333.9536,3228.4238,4.335697,3.2272422
Oc1cc(N(c2ccccc2)c2ccccc2)ccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1,C1CCOC1,372.54996,420.01306,0.81768954,3012.1328,3339.5063,4.793627,4.4010468
Cc1cccc2nc3[nH]c(=O)[nH]c(=O)c3nc12,CC#N,371.62402,441.84863,0.010423154,7038.9766,5890.0625,3.6560333,1.9589996
CCN1c2ccc(-c3cc(-c4ccccc4)[nH]n3)cc2Sc2cc(-c3cc(-c4ccccc4)[nH]n3)ccc21,CC#N,334.48547,459.0464,0.25243145,6496.401,3092.459,4.0761538,5.219497
CCCSc1ccc2n1[B-](F)(F)[N+]1=CC=CC1=C2c1ccccc1,CCOC(C)=O,525.09283,552.8232,0.016896516,1077.0645,1232.0813,4.8489122,1.1004539
CCN(CC)c1ccc(-c2nc3c(c4c2-c2ccccc2CC4)-c2ccccc2CC3)cc1,C1CCOC1,355.09247,442.9428,0.28127542,5915.0264,3243.6003,4.2460613,2.4893365
Oc1ccc2ccc3cccc4ccc1c2c34,O=C1CCCO1,369.70508,383.26605,0.42772317,1380.2847,1260.4299,4.284408,36.789562
O=S(=O)([O-])c1cc([O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c34,CCO,466.3219,494.59167,0.8191861,1663.2319,1899.4799,4.102784,9.856601
CCCCCCCCOc1ccc(-c2c3c4n(c(-c5ccc(OCCCCCCCC)cc5)c3c3n2[B-](F)(F)[n+]2c(ccc5ccccc52)N=3)[B-](F)(F)[n+]2c(ccc3ccccc32)N=4)cc1,ClC(Cl)Cl,663.8843,680.3452,0.7301239,3077.2368,1424.0149,5.0177517,8.537752
CCN(CC)c1ccc2cc(C=Cc3ccccc3)c(=O)oc2c1,CC#N,422.2647,505.77136,0.6452031,4269.511,3058.7507,4.647264,3.7939491
CN(C)CCN(Cc1c2ccccc2cc2ccccc12)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],CC(C)=O,359.1983,377.04742,0.009872764,3919.9521,3026.2324,4.4313035,11.758791
Cc1nc2c(c[n+]1C)CN1C(=O)N(C3OC(CO)C(O)C3O)C=CC1=N2,CC(C)=O,354.86176,403.0249,0.25931498,4249.2725,4202.3057,4.478993,-0.082345486
O=Cc1c(O)c(-c2nc3ccccc3s2)cc2ccccc12,CO,360.26086,540.1319,0.038376927,5417.993,3410.0479,3.1992545,8.280686
CC1=[N+]2C(=C(c3ccc4c(c3)Cc3ccccc3-4)c3ccc(C)n3[B-]2(F)F)C=C1c1cc2n(c1)[B-](F)(F)[N+]1=CC=CC1=C2c1c(C)cc(C)cc1C,CCOC(C)=O,562.7899,643.4253,0.36375096,2699.5737,2385.4395,4.812068,3.0592754
CCN(CC)c1ccc2c(c1)OC1=CC(N(CC)CC)C=CC1[C+]2c1ccccc1C(=O)O,CO,448.92648,527.3428,0.55687255,3421.0718,2575.8098,4.294509,4.7061872
O=C(c1ccccc1)c1cc2ccc1CCc1ccc(c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c1)CC2,c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1,355.3669,474.54648,0.29901162,5401.0005,3940.1084,4.4179063,6.7554455
O=C1c2ccccc2-c2nc3ccccc3n21,ClCCl,346.0067,461.98633,0.28430003,4641.225,4072.382,3.5489845,13.00115
c1ccc(Nc2nc(Nc3ccccc3)nc(Nc3ccc4c5cccc6cccc(c7cccc3c74)c65)n2)cc1,CC#N,431.55783,485.9158,0.44589382,3464.792,2410.4236,4.33708,7.8852673
c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccccc54)c(-n4c5ccccc5c5ncccc54)c(-n4c5ccccc5c5ccccc54)c3)n2)cc1,C1CCOC1,368.46033,505.23862,0.60009754,4221.653,3833.1047,4.721816,9.382363
CN(C)c1ccc(C=Cc2nc3ccc(N(C)C)cc3oc2=O)cc1,C1CCCCC1,465.28174,521.3643,0.58233875,3874.9534,2558.4653,4.4794755,-0.4404335
CCCC(=O)c1c2c(c(C(=O)CCC)c3c1OC(CC(=O)OC)(C(=O)O)O3)OCO2,CCO,428.595,588.24286,0.2607314,4436.3745,3717.58,3.2705538,15.6047535
C[Si]1(C)O[Si](C)(C)c2cc3cc4cc5c(cc4cc3cc21)C(=O)c1cc2cc3cc4c(cc3cc2cc1C5=O)[Si](C)(C)O[Si]4(C)C,ClC(Cl)Cl,443.6634,493.99872,-0.10733491,959.6626,2733.9153,3.8300362,12.922068
COc1nc(Nc2ccc3cc4ccccc4cc3c2)nc(OC)n1,C1COCCO1,379.1736,432.8091,0.40544254,5021.2925,2638.7754,4.1317563,8.790822
CCCCN1C(=S)c2cccc3c(OC)ccc(c23)C1=S,CC#N,458.16595,556.3137,0.11552587,4613.055,1838.6493,4.291772,3.2951603
CC1=CC(C=Cc2ccc(OCCN3CCOCC3)cc2)=[N+]2C1=C(c1ccc(OCCN3CCCCC3)cc1)c1c(C)cc(C=Cc3ccc(OCCN4CCOCC4)cc3)n1[B-]2(F)F,CCO,634.58344,659.9463,0.5822058,999.41064,875.3074,4.9451733,0.8396058
O=P(c1ccccc1)(c1ccccc1)c1ccc(N2c3ccccc3Oc3ccccc32)cc1,ClCCl,358.05447,483.70316,0.55840534,5005.87,3951.6025,4.1628575,12.56263
O=C(NN=Cc1ccccc1O)c1ccccc1O,CC#N,353.6261,452.57416,0.04012227,4025.9456,5067.841,3.886588,1.2113304
COC(=O)c1c(C(=O)OC)c2ccc(-c3ccccc3)nn2c1C,C1CCCCC1,383.76837,427.05478,0.7083449,4358.9785,3470.7922,3.8200946,9.587776
FC(F)(F)c1ccc(C#Cc2cc(C#Cc3ccc(C(F)(F)F)cc3)c3ccc4c(C#Cc5ccc(C(F)(F)F)cc5)cc(C#Cc5ccc(C(F)(F)F)cc5)c5ccc2c3c54)cc1,ClCCl,475.0409,498.9551,0.773689,3634.061,1730.5864,4.6324725,13.774337
[O-]c1ccccc1-c1[nH+]c2c3cccnc3c3ncccc3c2n1-c1ccccc1,Cc1ccccc1,350.78006,435.0873,-0.051172405,4608.4116,3610.5923,4.018117,9.429331
CC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2nc3c(ccc4ccccc43)nc12)(C(C)C)C(C)C,CCCCCC,651.0997,651.44543,0.32250822,1467.4207,519.27344,4.3433437,10.813992
CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCS(=O)(=O)[O-])c4ccccc4C3(C)C)=C2Oc2ccc(CCN=C=S)cc2I)N(CCCS(=O)(=O)[O-])c2ccccc21,CO,755.73785,767.17206,0.1303863,626.08325,615.70825,5.3821025,1.9085708
Oc1ccc2ccc3cccc4ccc1c2c34,C1CCOC1,365.8695,376.6819,0.5035849,1202.4658,959.76636,4.1851006,56.36211
[C-]#[N+]c1ccc(-c2ccc(N)cc2)cc1,C1CCCCC1,313.65057,368.53027,0.5901079,4791.6426,3070.2156,4.443535,2.595714
COC(=O)C(Cc1ccc2oc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc2c1)NC(=O)OC(C)(C)C,CC(C)O,331.50674,419.7293,0.6950394,4484.9893,4175.486,4.3218675,3.6441064
Cc1ccc(-c2cc(-c3ccccc3Cl)c3c(N)nc(N4CCCC4)c(C#N)c3n2)cc1,CC(C)O,412.75177,513.4873,0.15466183,4707.48,3304.7876,3.9026926,11.362965
Clc1nc(Nc2ccccc2)nc(Nc2ccc3cc4ccccc4cc3c2)n1,C1COCCO1,397.87946,432.49957,0.30022043,4474.539,2933.2883,4.021333,8.343588
c1ccc(-c2nc3c4ccccc4c4ccccc4c3n2-c2ccc(-c3nc4c5ccccc5c5ccccc5c4n3-c3ccccc3)cc2)cc1,c1ccc(-c2nc3c4ccccc4c4ccccc4c3n2-c2ccc(-c3nc4c5ccccc5c5ccccc5c4n3-c3ccccc3)cc2)cc1,362.31384,411.0555,0.46551508,6236.4775,3552.3367,4.043652,9.187672
CC(C)(C)c1ccc2c(c1)sc1[n+]2[B-](F)(F)n2c(c3cccc4cccc2c43)=N1,C1CCOC1,462.54562,507.33356,0.8426459,5129.332,3278.5925,4.4757123,5.0132837
CN(C)c1ccc(C2=CC3=C(c4ccc([N+](=O)[O-])cc4)C4c5ccccc5C3(S2)c2ccccc24)cc1,ClCCl,475.83127,663.5906,0.24794401,5106.004,3047.868,4.240702,5.5969167
CN(C)c1ccc(C=Cc2ccccc2)cc1,CC#N,345.42014,445.15594,0.11083087,5818.3447,3133.7007,4.5303884,3.3914833
COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(OC)n2)cc1,CC(C)=O,334.74237,396.53473,0.19429281,3502.078,3396.085,4.121282,3.2509243
CN(C)c1ccc(/C=C/c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1,CC#N,377.49582,486.78464,0.050460905,4678.7153,4335.365,4.6301603,-0.06530094
O=c1c(Nc2ccccc2)c([O-])c1=[NH+]c1ccccc1,CCO,385.02563,495.6396,-0.023297846,4107.852,9216.097,3.948411,1.6543374
Oc1ccccc1C=NN=Cc1ccccc1O,CCCCCCCCC,390.09018,552.67944,0.049953967,6089.756,5288.6455,1.8735662,-0.13740396
CN(C)c1ccc(-c2cc(-c3ccc(N(C)C)cc3)ncn2)cc1,C1CCOC1,357.511,505.61996,0.5646256,4946.95,3890.3767,4.6536393,-1.6998925
CCN(CC)c1ccc2nc3c4ccccc4c(=O)cc-3oc2c1,C1CCCCC1,512.8328,538.7739,0.7664088,2191.5986,2086.854,4.625159,2.2866297
CN(C)c1ccc(C=Cc2cc[n+](CCC[n+]3ccc(C=Cc4ccc(N(C)C)cc4)cc3)cc2)cc1,CN(C)C=O,489.37415,605.3045,0.09231195,3871.3994,2217.9033,4.8124747,1.3830147
CCCCCCCCCCCCOc1cc2c3c(ccc4c5c(SCCCCCCCCCCCC)cc6c7c(ccc(c1c34)c75)C(=O)N(C1CCCCC1)C6=O)C(=O)N(C1CCCCC1)C2=O,ClC(Cl)Cl,558.65283,620.85046,0.5032461,2262.9644,1364.3105,4.664601,6.454081
CN(C)c1ccc(C#Cc2ncnc3ccccc23)cc1,C1CCCCC1,407.88025,464.80457,0.3838066,3174.6472,2799.294,4.428218,2.6127515
CCCCCCCCN1c2ccc(C#Cc3ccc(C(F)(F)F)cc3)cc2Sc2cc(C=O)ccc21,C1CCOC1,372.77945,505.25162,0.49250045,4840.038,2550.1743,4.2053785,10.088984
Cc1cc(=O)c2ccc(N)cc2o1,CCOC(C)=O,313.82297,378.29224,0.46262276,5377.6084,3852.3892,4.000993,3.4941897
CN(C)c1ccc(C=Cc2cc[n+](CCCCC[n+]3ccc(C=Cc4ccc(N(C)C)cc4)cc3)cc2)cc1,CS(C)=O,489.41595,617.55914,0.09668061,4105.091,2316.983,4.7626004,0.56162834
COc1ccccc1C1=NC2c3cccc4cccc(c34)C2N1c1ccccc1,CO,327.65186,437.77176,0.033014268,5773.1235,4653.884,4.1492496,5.48773
N#CC(C#N)=CC1=Cc2c(-c3ccccc3)oc(-c3ccccc3)c2C=C(C=C(C#N)C#N)C1,ClC(Cl)Cl,452.85107,526.29614,0.13759458,4928.9507,2566.7375,4.4203243,1.226613
O=Cc1ccc(-c2ccc(O)c(-c3nc4ccccc4s3)c2)o1,CC#N,357.5047,559.4754,0.02382204,5311.351,2644.8909,3.5215664,5.6831264
Cc1ccc(-c2cc(-c3ccc(N(C)C)cc3)c3c(N)nc(N4CCCC4)c(C#N)c3n2)cc1,CC(C)=O,414.0442,521.7018,0.06430206,4983.4326,3262.0076,4.0255756,7.500824
N#CC(=CC=Cc1ccccc1)c1ccccc1,CO,345.25064,414.47598,-0.03551781,5766.6094,5436.2754,3.2451367,-6.144895
COC(=O)c1c(-c2cc3ccccc3oc2=O)nn(-c2cccc(C)c2)c1C(=O)OC,ClCCl,327.16803,408.4061,0.3657525,6409.04,4438.2876,4.334548,5.5622487
CCN(CC)c1ccc2cc(C=Cc3cccc[n+]3CCCS(=O)(=O)[O-])c(=O)oc2c1,OCC(O)CO,514.9153,639.906,0.11139132,5050.1777,2308.9226,4.5056725,6.645516
COCCC1=Cc2nc1ccc1[nH]c(cc1CCOC)c1nc(c(OC(=O)CNC(=O)OC(C)(C)C)cc3[nH]c2cc3CCOC)C(CCOC)=C1,Cc1ccccc1,663.1587,676.8981,0.21061403,2355.7559,893.312,4.6423235,6.444206
O=C(O)COc1ccc2[nH]c3c(c2c1)CCCC3=O,O,321.7748,446.98257,0.016769916,4867.6606,4737.785,4.5255146,1.6453562
N#CC1=c2c3cccc4c(Br)ccc(c43)n2[B-](F)(F)[n+]2c1sc1ccccc12,C1CCOC1,509.7074,538.4918,0.693357,3077.1448,2309.3267,4.559326,3.9748755
CCC1(CC)c2cc(-c3ccc4c(c3)C(CC)(CC)c3cc(C(C)(C)C)ccc3-4)ccc2-c2ccc(-c3ccc4c(c3)C(CC)(CC)c3cc(C(C)(C)C)ccc3-4)cc21,CCCCCCCCC,364.03574,382.39825,1.1238167,4064.8901,2398.2134,5.2058325,-0.8891835
CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)=C2c2ccc(C(=O)O)cc2)N(CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21,CO,778.3058,784.8518,0.30503556,98.77905,566.7417,5.3254986,2.208736
CC(C)[Si](C#Cc1ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c2nc3cc4c(cc3nc12)C1c2ccccc2C4c2ccccc21)(C(C)C)C(C)C,ClCCl,438.9934,473.01456,0.17320696,1152.3875,2336.4507,4.333726,6.088943
CC(C)[Si](C#Cc1c2ccccc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2nc3c4ccccc4c(=O)c4ccccc4c3nc12)(C(C)C)C(C)C,ClCCl,533.72894,562.1424,0.57660246,2629.6355,1549.1259,4.4078846,7.876359
CCCCC1(c2ccccc2)Nc2c(-c3ccc(N(C)C)cc3)ccc(-c3ccc(N(C)C)cc3)c2N=C1c1ccccc1,CCCCC1(c2ccccc2)Nc2c(-c3ccc(N(C)C)cc3)ccc(-c3ccc(N(C)C)cc3)c2N=C1c1ccccc1,440.35724,552.66425,0.09156111,5508.1455,3047.274,4.32445,2.0808864
c1ccc(-c2nc(-c3ccc(-c4nc(-c5ccccc5)c(-c5ccccc5)[nH]4)s3)[nH]c2-c2ccccc2)cc1,CCOCC,385.66885,451.5113,0.6624525,5028.6094,3153.512,4.467843,1.014514
N#CC1=C(c2ccc(-c3cccs3)s2)CC1,CCO,359.2076,445.51993,0.099103555,5572.9497,3747.1602,4.3081317,-0.41388655
c1ccc(-n2c(-c3ccc(-c4ccc(-c5ccc(-c6nc7c8ccccc8c8ccccc8c7n6-c6ccccc6)cc5)cc4)cc3)nc3ccccc32)cc1,CCCCOCCCC,345.44666,414.1764,0.89669,5617.785,3144.073,4.699305,2.0398507
CC(C)(C)c1ccc(C2=C(c3ccc(-n4c5ccccc5c5ccccc54)cc3)S(=O)(=O)c3c2sc(-c2ccc(-n4c5ccccc5c5ccccc54)cc2)c3-c2ccc(C(C)(C)C)cc2)cc1,CC(C)(C)c1ccc(C2=C(c3ccc(-n4c5ccccc5c5ccccc54)cc3)S(=O)(=O)c3c2sc(-c2ccc(-n4c5ccccc5c5ccccc54)cc2)c3-c2ccc(C(C)(C)C)cc2)cc1,387.9746,548.61444,0.78086174,6204.2563,3118.019,4.3653564,9.703068
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1,CCCCCCCCC,901.5374,740.0265,0.35589287,-178.77661,-359.8379,4.0838346,21.85121
CCN1C(=CC=CC=CC2=[N+](CC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21,CN(C)C=O,666.71216,694.6907,0.33256254,1008.6433,1063.0278,5.2897573,1.6291628
O=Cc1ccc(-c2ccc(C3=CCCCC3)s2)s1,CC#N,375.57983,478.30035,0.17464924,4910.852,3367.628,4.3042607,0.7328105
CCCCC1=Cc2c3ccc4cccc5ccc(c6cc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)n(c26)P1(=O)c1ccccc1)c3c45,ClC(Cl)Cl,446.46826,547.29785,0.4090833,4391.215,3005.632,4.460029,0.67415524
CN1C(=O)C(=Cc2ccncc2)N=C1c1ccccc1,O,374.35635,492.5662,0.14412563,5697.1855,4253.3584,4.104714,-0.23486662
CN(CCO)c1ccc(C=CC2=C(C#N)C(C(C#N)C#N)OC2(C)C)cc1,CC(C)=O,559.93774,648.9176,0.06032756,3017.4487,1176.9341,4.7437067,-1.1559625
CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc3c(c2)C2(c4cc(-c5ccc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc5)ccc4-3)c3ccccc3S(=O)(=O)c3ccccc32)cc1,CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc3c(c2)C2(c4cc(-c5ccc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc5)ccc4-3)c3ccccc3S(=O)(=O)c3ccccc32)cc1,362.08594,467.3248,0.7764678,5995.468,4002.9458,4.5668216,4.158927
CCCCOc1c(C=C2N(C)c3ccccc3C2(C)C)c(=O)c1=S,CCO,456.47882,536.59735,0.06291801,2991.3552,2748.4448,4.532457,1.1196632
CN(C)c1ccc(C#Cc2ccc3ccc4ccc(C#Cc5ccc(N(C)C)cc5)c5ccc2c3c45)cc1,CCCCCCO,435.1427,549.38367,0.33814317,4477.4985,3587.6646,4.4789658,1.0113459
COC(=O)c1ccc2ccc3cccc4ccc1c2c34,Cc1ccccc1,378.6156,383.56943,0.6855221,1564.4395,1150.3744,4.296757,20.186544
CCCCC(CC)CN1C(=O)c2cccc3c(C#Cc4ccc(N(c5ccccc5)c5ccc(C#Cc6ccc7c8c(cccc68)C(=O)N(CC(CC)CCCC)C7=O)cc5)cc4)ccc(c23)C1=O,CCCCC(CC)CN1C(=O)c2cccc3c(C#Cc4ccc(N(c5ccccc5)c5ccc(C#Cc6ccc7c8c(cccc68)C(=O)N(CC(CC)CCCC)C7=O)cc5)cc4)ccc(c23)C1=O,439.69775,559.35547,0.15847254,5694.2305,3178.1392,4.4419675,4.1108403
c1ccc(-c2nc3ccccc3nc2-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1,CCCCCC,356.66248,411.2514,0.34163234,5272.576,2990.6738,3.86021,5.1168356
Brc1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)cc1,CCO,554.77014,595.56305,0.7986555,1495.1677,1419.4323,4.8608975,4.411291
CN(C)c1ccc2c(c1)[Si](C)(C)C1=CC(=[N+](C)C)C=CC1=C2,O,606.84827,621.19226,0.32914144,1431.9473,947.71094,4.621227,3.766338
CCN(CC)c1ccc2nc3c4ccccc4c(=O)cc-3oc2c1,CC#N,517.1376,615.35614,0.6719419,2743.5024,2021.0884,4.556759,7.31798
CN1CCN(c2ccc3c4c(cccc24)C(=O)c2ccccc2-3)CC1,CCCO,450.44815,623.69366,0.12561353,6238.7876,2184.4385,4.0269403,4.812147
Oc1cccc(O)c1-c1c2ccc(=[N+]3CCCCC3)cc-2oc2cc(N3CCCCC3)ccc12,CCO,558.4969,586.9669,0.26974365,1560.5828,1258.4602,4.9606295,0.8530865
Cc1ccc2c(CC(=O)NN)coc2c1,CCCO,294.05582,386.0171,0.2598686,7804.0615,4828.907,4.3656425,6.2528696
CN(C)c1ccc(/C=C/C=C2\CCCC2=O)cc1,ClCCl,414.84695,551.92676,0.04592949,5117.752,3645.1907,4.463549,1.7612333
COc1ccc(O)c(C(=O)[O-])c1,O,316.90106,424.3552,0.21513066,4636.2896,4701.6514,3.387821,5.9612513
c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6ccc(N(c7ccccc7)c7ccccc7)cc6)ccc6ccc3c4c65)cc2)cc1,ClCCl,440.27557,521.34686,0.35939753,3631.1267,2544.5015,4.4951043,5.433595
COc1ccc(C=CC2=CC(C=Cc3ccc(OC)cc3)=[O+][B-](OC(C)=O)(OC(C)=O)O2)cc1,C1CCOC1,446.53778,504.6995,0.6944859,3425.1377,2264.4563,4.623658,4.118683
CCN(CC)c1ccc(C=CC2=[O+][B-](F)(F)Oc3c2c(=O)oc2cc(N(CC)CC)ccc32)cc1,CC#N,564.9587,633.7751,0.123817444,1849.0299,1398.7296,5.0618777,4.751395
Cc1cc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)n1,C1CCOC1,348.24033,432.66626,0.5073821,4655.9,3611.713,4.5299573,2.9999647
Oc1cc(N(c2ccccc2)c2ccccc2)ccc1-c1nc2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc3c2[nH]1,CO,359.8457,437.6887,0.7545917,6049.134,3468.8186,4.7172875,3.9022386
Oc1c(-c2cccs2)cccc1-c1nc2ccccc2s1,CCO,351.26465,558.05884,0.030641317,5338.8276,2973.2222,3.3033185,7.3422303
COc1cc2c(cc1OC)C1=CC(c3ccc(Cl)cc3)C3(C(C#N)=C(C#N)N1CC2)c1cc(Br)ccc1-c1ccc(Br)cc13,ClCCl,310.4588,387.28836,-0.024668813,5423.3755,3771.8691,4.1059,3.1243622
CN(C)c1ccc(-c2nc3cnccc3[nH]2)cc1,CCOC(C)=O,317.34833,360.18646,0.66156715,4526.3286,3509.898,4.4543395,1.2258372
N#Cc1ccc(/C=C/c2ccc3ccc4cccc5ccc2c3c45)cc1,C1CCOC1,383.76947,458.3067,0.44931346,3802.5667,3191.8408,4.5134916,4.6966515
CCCCCCCCCCCCCCCCOC(=O)c1ccc(N(c2ccccc2)c2ccccc2)cc1,C1CCCCC1,328.03333,378.14847,0.45391786,4899.911,3250.6074,4.429806,4.456019
CCCCCC(=O)c1c2c(c(C(=O)CCCCC)c3c1OC1(CCCC1)O3)OC1(CCCC1)O2,ClCCl,428.3028,567.75116,0.670968,3606.9585,3019.8267,3.5020113,20.866846
N#Cc1cccc2c(N)c(-c3nn(C4CC(O)C(CO)O4)c4ncnc(N)c34)ccc12,OCC(O)CO,354.73767,483.57227,0.008731335,4822.498,5456.056,4.0448127,5.7442684
CN(C)c1ccc(-c2cc3c(s2)c(C(=O)c2ccccc2)cc(=O)n3Cc2ccccc2)cc1,ClCCl,452.3586,564.2439,0.53737366,3696.387,3096.105,4.32586,10.754274
C[SiH](C)c1ccc([SiH](C)C)c2ccccc12,C1CCCCC1,303.06845,331.88403,0.4322012,4364.135,2258.8535,3.9575372,41.897503
CN1C(=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21,CN1C(=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21,625.58746,648.6347,0.08815199,2015.3716,880.4048,4.9346128,2.8264666
COc1ccc(C2=CC3=C(c4c(C)cc(C)cc4C)c4cc(-c5ccc(OC)cc5)c(-c5ccc(OC)cc5)n4[B-](F)(F)[N+]3=C2c2ccc(OC)cc2)cc1,ClCCl,608.62085,659.92676,0.61069614,1647.8281,1324.3658,4.7738447,5.384604
CC1(C)CC(C=Cc2ccc(-n3cccn3)cc2)=CC(=C(C#N)C#N)C1,c1ccccc1,405.70007,503.21988,0.11521143,5149.3154,3140.5093,4.484456,3.1252415
CC[NH+]=c1cc2oc3cc(NCCC(=O)NC(CCC(=O)OC)C(=O)OC)c4ccccc4c3nc-2cc1C,O,590.38354,643.1393,0.3625573,2465.3484,1527.4769,4.669524,2.454023
CC(=O)c1ccc(-c2cnc3nn4ccccc4c3c2)cc1,C1CCOC1,365.28723,433.8877,0.37468466,4677.867,3263.225,4.11524,3.4454303
C#Cc1ccc2ccc3cccc4ccc1c2c34,CC#N,358.4103,384.32602,0.39090046,2135.9902,1904.2756,4.3721848,28.65209
CC[n+]1ccc(C=Cc2cc(OC)c(C=O)cc2OC)cc1,C1CCOC1,460.52887,550.2224,0.1788226,3932.7227,2403.411,4.401306,3.4088993
CCn1c2ccccc2c2cc(C=CC(=O)c3ccc4c(c3)c3cc(C(=O)C=Cc5ccc6c(c5)c5ccccc5n6CC)ccc3n4CC)ccc21,C1CCOC1,383.8556,465.5098,0.1430905,4311.451,2677.858,4.80778,1.6103296
c1ccc(Nc2nc(Nc3ccccc3)nc(Nc3ccc4cc5ccccc5cc4c3)n2)cc1,C1COCCO1,391.9546,426.85284,0.52853155,4731.742,2980.8354,4.0546613,5.647457
CC(C)[Si]1(C(C)C)c2cc(C=C(C#N)C#N)ccc2-c2ccc(N(C)C)cc21,ClCCl,484.63773,639.71967,0.3130179,4164.8994,2956.252,4.597848,1.9395223
CN(C)c1ccc(C=CC(=O)c2ccccc2)cc1,C1CCOC1,402.49512,504.82928,0.101711825,4234.261,2686.8188,4.47301,2.535956
COc1ccc2c(c1)CCc1c-2nc(N)c(C#N)c1-c1ccc(Br)cc1,ClC(Cl)Cl,355.29175,397.8959,0.22984348,3985.335,3312.7715,4.2605515,-1.6440854
CN(C)c1ccc(C2=Cc3cc(Cl)nc[n+]3[B-](F)(F)O2)cc1,ClC(Cl)Cl,461.2385,529.5375,0.5566982,2544.5288,2399.289,4.791841,2.617828
CCCCC1(c2ccccc2)Nc2c(-c3ccc(N(C)C)cc3)ccc(-c3ccc(N(C)C)cc3)c2N=C1c1ccccc1,CN(C)C=O,397.82358,610.5898,0.052064687,5534.257,3491.508,4.0864425,0.525249
CCN(CC)c1ccc2cc(-c3cn4cc(C)ccc4n3)c(=O)oc2c1,ClC(Cl)Cl,410.93536,470.85345,0.9165446,3120.5479,2549.0547,4.7140727,4.8491125
CCCCC1(CCCC)c2cc(C#Cc3ccc4ccc5cccc6ccc3c4c56)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21,CC#N,413.98413,502.92795,0.4543035,4518.75,3250.8623,4.598469,6.5077863
CN(C)c1ccc2nc(C=Cc3cc4c5c(c3)CCCN5CCC4)c(=O)oc2c1,Cc1ccccc1,500.45355,589.13745,0.43708995,4005.2007,2433.9478,4.5417056,0.7895851
CCN(CC)c1ccc2cc(-c3nc4c5cccc6ccc7cccc(c7c65)c4n3-c3ccc(C(C)(C)C)cc3)c(=O)oc2c1,ClCCl,399.6426,462.227,0.88940215,3398.468,2510.9377,4.9024386,5.7666373
c1ccc(-c2nc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cn3)oc2-c2ccccc2)cc1,CCCCCC,351.1532,419.5074,0.59974074,5524.544,3318.9053,4.393839,1.4419179
N#Cc1cc(-n2c3ccccc3c3ncccc32)c(-n2c3ccccc3c3ncccc32)cc1C#N,c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1,376.5787,466.89954,0.4331951,4818.256,3659.7449,3.5809774,31.965105
CN(C)c1ccc2nc(C=Cc3cc4c5c(c3)CCCN5CCC4)c(=O)oc2c1,CS(C)=O,506.71548,687.2809,0.066152334,4213.9316,2687.4326,4.561414,1.7769027
Cc1cc(O)c(C(C)C)cc1N=Cc1ccc(C(F)(F)F)cc1,CO,344.02307,433.40723,0.019148022,5287.083,4174.6436,4.06785,5.4783206
N#CC(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccccc1,CN(C)C=O,360.9475,437.97467,0.1277369,4499.8516,4808.493,4.375045,1.1696043
S=P1(c2ccccc2)C(c2ccccc2)=Cc2cc3ccccc3cc21,ClCCl,390.48007,463.9072,0.3004969,4861.741,3484.991,4.1331935,2.4347796
CN(C)c1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1,CC#N,303.73782,399.86057,0.4458663,5378.4517,3769.8855,4.4274983,0.3879795
c1ccc(-n2c(-c3c(-n4c5ccccc5c5ccccc54)cccc3-n3c4ccccc4c4ccccc43)nc3ccccc32)cc1,C1CCOC1,309.00287,407.2948,0.12815265,4719.9375,4106.134,4.268516,4.547038
CCn1c2sccc2c2c3nsnc3c3c4ccsc4n(CC)c3c21,ClCCl,422.32007,534.1019,0.4138073,3577.0935,3414.9941,4.2175303,12.164055
Cc1cc(=O)oc2cc3c4ccccc4c4ccccc4c3cc12,C1CCOC1,353.43567,415.25436,0.09865907,3684.4553,3830.793,4.1790047,7.3366265
COc1ccc(-c2csc(-c3ccncc3)n2)cc1,CCO,342.65808,492.94513,0.14508452,4946.151,3956.1367,3.6489508,5.447679
Cc1cc(C)c(B(c2c(C)cc(C)cc2C)N2c3ccccc3C(C)(C)c3ccccc32)c(C)c1,ClCCl,380.8163,577.7569,0.9192258,4383.5215,3191.4893,4.00589,32.44314
CCc1c(C(=O)OC)c(C(=O)OC)c2ccc(-c3ccccc3)nn12,CCCCCC,380.6664,430.21075,0.6767638,3868.3462,3308.0657,3.863542,10.2436075
C(=CN1CCCC1)c1nc2ccccc2nc1-c1ccccc1,C1CCCCC1,399.9436,474.16742,0.30203277,4288.722,2986.665,4.1731806,3.6574118
COc1cc2c(cc1C=CC1=CC(=C(C#N)C#N)CC(C)(C)C1)c1ccccc1n2C,CN(C)C=O,472.63208,616.0342,0.02992794,4882.2974,2473.127,4.4816866,6.3085
N#Cc1c(N2CCCCC2)cc(-c2ccc(O)cc2)c2c1-c1cccc3cccc-2c13,ClCCl,427.946,532.0341,0.3892523,4165.498,3153.253,4.205693,8.966387
COc1ccc(N(c2ccc(C=C(C)c3ccccc3)cc2)c2ccc(C=C(C)c3ccccc3)cc2)cc1,COc1ccc(N(c2ccc(C=C(C)c3ccccc3)cc2)c2ccc(C=C(C)c3ccccc3)cc2)cc1,366.99673,461.8403,0.109627545,5851.0547,2976.2964,4.368555,1.811615
CC1=C(C#Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)C(C)=[N+]2C1=C(c1ccccc1)c1c(C)c(C#Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)c(C)n1[B-]2(F)F,C1CCOC1,573.18335,621.5296,0.31977013,1653.0361,1702.6418,4.8639855,2.7079625
CC(C)(C)c1ccc(-c2nc3ccccc3nc2-c2cc(-c3nc4ccccc4nc3-c3ccc(C(C)(C)C)cc3)cc(-n3c4ccccc4c4ccccc43)c2)cc1,CN(C)C=O,365.55673,496.09628,0.17583466,8544.377,3791.8032,3.9257622,5.3986225
CCCC(=O)c1c(OCOC)c(OCOC)c(C(=O)CCC)c2c1OCO2,CC#N,390.15524,535.8756,0.42359734,4440.028,3297.4692,3.132523,16.467386
Nc1ccc(O)c(C(=O)[O-])c1,O,337.2965,437.33966,0.22619064,4432.089,4142.1016,3.5786574,7.3678517
CN(C)c1ccc(C2=Nc3scc[n+]3[B-](F)(F)O2)cc1,C1CCOC1,400.154,444.69077,0.7097665,3015.267,2324.745,4.781011,2.2832694
CC(C)(C)c1cc2ccc3cccc4c3c2c(c1)c1nc2c3cc(C(C)(C)C)cc5ccc6cccc(c(=O)n2c41)c6c53,CCCCCC,377.29337,491.18542,0.33832073,4100.0522,2909.1575,3.8325007,17.051224
CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(N(c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3ccccc3-4)cc21,CCCCCC,357.80994,383.74033,0.2690163,4493.6646,2251.1064,4.666773,0.37152624
CCC1=C(C)C(=O)n2c1cc1c(C)cc(C)n1c2=O,CS(C)=O,418.82712,505.48755,1.0633343,3705.4067,2833.9688,4.26333,10.969736
Nc1ccccc1C(=O)O,OCC(F)(F)F,326.66205,402.89038,0.40823072,4039.086,3625.7378,3.924081,4.1374416
CN(C)c1ccc2nc(-c3ccc(C=Nc4ccccc4)cc3)sc2c1,C1CCCCC1,395.86722,476.83807,0.40940064,5328.534,2958.852,4.404526,1.2836409
CNc1cccc2c1-c1ccccc1C2=O,c1ccccc1,458.41483,585.8903,0.035754442,4869.961,3214.8708,3.1741838,5.737012
CN(C)c1ccc2nc(-c3ccc(C(=O)OC(C)(C)C)cc3)sc2c1,CS(C)=O,390.6544,550.6996,0.886816,5133.7236,3834.247,4.3512244,5.4410625
O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12,O,531.6752,555.1613,0.14494841,3051.1284,1962.299,4.125213,0.16487026
CC1=CC(=[N+]2CCC2)C=C2C1=Nc1c(C)cc(N3CCC3)cc1[Si]2(C)C,CCO,694.9241,721.70905,0.18035945,1200.4587,727.5867,4.829988,1.1775379
COc1ccc2c(=O)c3c([nH]c2c1)-c1cc(Cl)ccc1NC3(C)C,CO,411.77356,512.4863,0.18742986,4733.2954,3175.8787,4.1139145,7.8946757
COc1ccc(-c2ccc3c(c2)C=Cc2cc(-c4ccc(OC)cc4)ccc2[Si]3(C)C)cc1,ClCCl,327.20572,402.7503,0.46205541,5216.0527,3631.3896,4.6817975,5.1463084
CN(C)c1ccc(-c2ccc3c(=O)c(O)coc3c2)cc1,CS(C)=O,362.21692,519.71515,0.226176,5637.749,3527.499,4.065289,4.2898693
COc1c(-c2ccc(N(C)C)cc2)oc2ccccc2c1=O,C1CCCCC1,365.45483,400.57455,0.6885029,4344.5684,2821.4517,4.4339404,-1.2956901
COCCC1=Cc2nc1ccc1[nH]c(cc1CCOC)c1nc(ccc3[nH]c2cc3CCOC)C(CCOC)=C1,Cc1ccccc1,668.52527,672.8004,0.3391179,2245.4443,695.11255,4.4499974,9.9709015
CC[N+]1=C(C=CC=CC=CC=C2N(CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21,O,701.89197,743.33514,0.39318967,1054.5571,1513.2233,5.202877,-0.27226162
CN(C)c1ccc(C=Cc2cc[n+](CCC[n+]3ccc(C=Cc4ccc(N(C)C)cc4)cc3)cc2)cc1,CC(C)=O,485.31842,596.2158,0.08839977,4073.751,2296.0938,4.778303,0.6640668
COc1ccc(-c2nnc(-c3cc(-n4c5ccccc5c5ccccc54)c(-n4c5ccccc5c5ccccc54)cc3-c3nnc(-c4ccc(OC)cc4)o3)o2)cc1,CC#N,367.18842,505.4416,0.2525016,4126.902,4653.1597,4.086948,4.705652
N#CSc1ccc2n1[B-](F)(F)[N+]1=C(N3CCOCC3)C=CC1=C2c1ccccc1,CO,497.6653,557.0056,0.3824326,3781.4192,1797.7435,4.487594,0.55282354
F[B-]1(F)n2c(c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)C=C2C(c3ccccc3)=C(c3ccccc3)C(c3ccccc3)=[N+]21,C1CCOC1,575.69745,622.2848,0.32120577,1409.7576,1182.2888,4.743641,1.0266681
c1cc2ccc3ccc(-c4ccc(-c5nnc(-c6ccc(-c7nnc(-c8ccc(-c9ccc%10ccc%11cccc%12ccc9c%10c%11%12)s8)o7)cc6)o5)s4)c4ccc(c1)c2c34,Cc1ccccc1,361.44653,388.37766,0.57590497,2613.3555,3102.5183,4.7579613,-1.7801843
c1ccc(-c2cc(-c3ccccc3)cc(-c3ccc4c(c3)C3(c5cc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)ccc5-4)c4ccccc4-c4c3c3c5ccccc5ccc3c3ccccc43)c2)cc1,Cc1ccccc1,381.5684,432.95856,0.67792755,4905.952,2932.2659,4.718884,8.416339
CCC1=C(C)C2=Cc3c(I)c(I)cn3[B-](F)(F)[N+]2=C1C,CCO,505.5861,538.49445,0.024431854,1931.327,2153.8745,4.4203477,0.75343513
CC(C)(C)c1ccc(-c2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c(C#N)c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c(-c3ccc(C(C)(C)C)cc3)c2-c2ccc(C(C)(C)C)cc2)cc1,C1CCOC1,346.84552,447.26813,0.28138465,6903.3574,3424.607,4.7469907,2.833074
CN(C)c1ccc(C=Cc2cc[n+](C)c3ccccc23)cc1,CC(C)=O,516.7767,643.9033,0.04092264,3761.5952,1809.9324,4.522277,1.9664688
C[SiH](C)c1cccc2ccccc12,C1CCCCC1,292.6765,327.75232,0.43168205,4481.263,2451.479,3.8305626,89.80612
CCN(CC)c1cccc(C=O)c1,CC(C)O,378.70172,518.8522,0.2196526,4316.3267,4072.865,3.1442542,7.9419465
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1,CCOC(=O)C(Cl)(Cl)Cl,739.64075,688.7863,0.08478287,1263.7065,-153.51709,4.066281,13.215748
CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2nc(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)nc(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)n2)cc1,ClCCl,368.65363,538.8033,0.63154125,3925.3152,3855.6958,4.6352563,46.172733
Cc1cn(CCCn2cc(C)c(=O)[nH]c2=O)c(=O)nc1-n1cncn1,O,307.95966,392.50934,0.033459544,5977.8447,6345.5264,4.461132,2.2087545
[NH3+]c1ccc2ccc(O)cc2c1,O,323.13776,359.99017,0.28496066,3809.434,2924.3208,3.7433763,12.058638
Cc1cc(O)c(C(=O)C=Cc2ccccc2O)c(=O)o1,ClCCl,410.44824,516.0038,0.36359653,5679.59,3358.6057,4.2764945,2.0878177
CN(C)c1ccc(C=C2Cc3ccccc3C2=O)cc1,CCOC(C)=O,407.12714,510.5181,0.045341104,4461.4883,2967.533,4.3444963,5.131099
N#Cc1ccc(CC(N)C(=O)O)cc1,O=CO,278.7959,328.24213,0.03889355,3768.381,4390.747,4.1377616,8.175327
CCN(CC)c1ccc2cc(C#N)c(=NC(C)=O)oc2c1,CCO,416.32507,475.77356,0.503613,2741.2515,2460.025,4.4775367,3.9618871
CCOc1ccc(C=CC=CC=Cc2ccc([N+](=O)[O-])cc2)cc1,CC#N,410.53625,696.6564,0.1137948,5847.791,4410.1885,4.2930064,1.2380872
N#CC(C#N)=C(C=Cc1cc2c3c(c1)CCCN3CCC2)c1ccc2c3c(cccc13)CC2,CC(C)=O,512.2148,606.2989,0.049544424,3175.0007,1725.7803,4.717837,2.9454703
CC(=O)c1ccc2ccc3cccc4ccc1c2c34,CC#N,372.4043,424.0731,0.09426767,2528.6436,2513.0034,4.2334943,13.352018
COc1ccc(C=Cc2cc(C=Cc3ccc(OC)cc3)nc(C=Cc3ccc(N(C)C)cc3)n2)cc1,ClCCl,395.02246,508.012,0.36323127,5516.6475,3730.8264,4.6184645,1.6363373
CCn1c2ccccc2c2cc(-c3cc(-c4ccc5c(c4)c4ccccc4n5CC)nc(OC)n3)ccc21,Cc1ccccc1,357.09613,366.82208,0.6505636,4080.4207,2361.738,4.408999,7.3269825
CC(=O)Nc1ccc(C=C2OC(=O)c3cc(N)ccc32)cc1,CCO,373.77368,465.23602,0.08198601,4616.1885,4026.8652,4.3004766,4.1107283
c1ccc2c3c(ccc2c1)-c1cccc2cc4ccccc4c-3c12,CCCCCCC,463.80573,535.9748,0.1797167,3353.641,2568.0713,3.9493496,12.366825
Cc1cc(C)n2c1C=[N+]1[N+](=C3C=NC=CN3[B-]1(F)F)[B-]2(F)F,ClCCl,453.88394,512.47473,0.50227726,4820.2534,2895.7727,4.6784396,6.280349
CC(C)(C)c1ccc(-c2nc3c4ccc(-c5c6ccccc6cc6ccccc56)cc4c4cc(-c5c6ccccc6cc6ccccc56)ccc4c3n2-c2ccc(C(C)(C)C)cc2)cc1,CC(C)(C)c1ccc(-c2nc3c4ccc(-c5c6ccccc6cc6ccccc56)cc4c4cc(-c5c6ccccc6cc6ccccc56)ccc4c3n2-c2ccc(C(C)(C)C)cc2)cc1,406.22662,459.26575,0.4844392,5405.927,3188.5554,4.1493034,9.760075
CCCCCCCCC1(CCCCCCCC)c2cc(C#Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc2-c2ccc(C=O)cc21,CCCCCC,361.66275,415.28073,0.56508714,6736.0845,3032.5967,4.5755296,0.11029005
Cc1cc2ccc(-c3cccc4cccc(-c5ccc6cc(C)c(=O)oc6c5)c34)cc2oc1=O,c1ccccc1,333.61887,411.28937,0.26692492,8799.324,4032.6177,4.321065,4.69387
c1ccc(-c2nc3ccccc3nc2-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1,CN(C)C=O,367.10263,455.5844,0.25532377,5461.1665,3657.1624,3.8942995,5.3615694
N#Cc1c(N2CCCCC2)cc(-c2ccc3ccc4cccc5ccc2c3c45)c2c1-c1ccccc1C2,C1CCOC1,383.5858,451.79773,0.45870802,3050.1924,3223.0168,4.428346,12.314433
CC(C)(C)c1ccc(C#Cc2nc(C#Cc3ccc(C(C)(C)C)cc3)c(C#Cc3ccc(C(C)(C)C)cc3)c(C#Cc3ccc(C(C)(C)C)cc3)c2C#Cc2ccc(C(C)(C)C)cc2)cc1,ClCCl,382.6319,433.98578,0.5657692,4650.519,3108.9568,4.5658455,4.294423
Cc1ccc2ccc3c(C)ccc4ccc1c2c43,ClCCl,349.57385,378.46512,0.41243592,2043.9404,973.1113,4.447788,47.34602
CC1=CC(C)=[N+]2C1=C(c1ccc(N3CCOCC3)cc1)c1c(C)cc(C)n1[B-]2(F)F,CO,493.9242,504.1611,0.12165728,702.8103,1000.3302,4.802657,4.392234
COc1c2ccccc2c(OC)c2c1c1ccccc1n2C,CO,402.05063,421.2149,0.3657818,2859.87,2166.9668,3.455371,27.51868
CCCCN(CCCC)c1ccc(C#Cc2cc(C#Cc3ccc(N(CCCC)CCCC)cc3)c(C#Cc3ccc(C#N)cc3)cc2C#Cc2ccc(C#N)cc2)cc1,ClCCl,444.76773,540.8064,0.31720546,4631.077,2514.6777,4.644991,1.0112352
c1ccc(-c2nn(-c3ccccc3)c3nc4ccccc4cc23)cc1,CC#N,402.45837,458.558,0.66983265,3047.705,2858.3474,3.6808195,18.017294
N#Cc1nc2c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc3c2nc1C#N,C1COCCO1,428.2267,534.3038,0.70094144,5437.025,3239.3152,4.109124,14.674453
O=C(NN=Cc1ccccc1O)c1ccccc1,CC(C)=O,327.80334,411.97125,-0.035386294,4869.8545,5703.477,3.7808447,1.3236532
CCN(CC)c1ccc(C=NCCN=Cc2ccc(N(CC)CC)cc2O)c(O)c1,CCN(CC)c1ccc(C=NCCN=Cc2ccc(N(CC)CC)cc2O)c(O)c1,380.72162,481.19794,0.069854915,5019.957,3489.9497,4.274701,9.584811
COc1ccc2c(c1)SCC1=C(c3ccccc3)C3=Nc4c(-c5ccccc5)c5c(n4[B-](F)(F)[N+]3=C12)-c1ccc(OC)cc1SC5,ClC(Cl)Cl,708.4313,737.59143,0.23879738,846.36255,821.2163,4.9982595,2.9837298
N#CSc1ccc2n1[B-](F)(F)[N+]1=C(N3CCOCC3)C=CC1=C2c1ccccc1,CCOC(C)=O,499.6007,559.9227,0.40807098,3452.5195,1795.2302,4.557704,1.9080739
Fc1cccc(-[c+]2c3ccccc3oc3ccccc32)c1,CC#N,414.2807,510.555,0.22356829,3993.8037,3122.8875,3.80861,7.1661563
COc1ccc(-c2csc(C(C#N)=Cc3ccc(Cl)cc3)n2)cc1,COc1ccc(-c2csc(C(C#N)=Cc3ccc(Cl)cc3)n2)cc1,379.0633,504.11023,0.091409355,4853.035,2657.9854,3.8149154,4.4936795
CCn1c2ccccc2c2cc(C#Cc3cc(C#Cc4ccc5c(c4)c4ccccc4n5CC)ncn3)ccc21,Cc1ccccc1,395.72736,425.4725,0.8687001,3975.1553,2909.1648,4.568624,4.1122284
COC(=O)C(Cc1ccc2oc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)nc2c1)NC(=O)OC(C)(C)C,CCCCCC,354.84882,403.25385,0.89105886,4005.785,2951.5007,4.4123616,5.3673973
COc1ccc(-c2nc3ccccc3nc2-c2ccc(OC)cc2)cc1,CC#N,364.30484,452.54053,0.15323614,5068.962,3449.2766,3.6385355,7.5093346
Cc1ccc(C2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)c3ccccc32)[nH]1,CCCCCC,610.8906,610.1647,1.0258782,442.58545,701.61304,4.9321423,9.987301
CN(C)c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)n2)cc1,CN(C)C=O,365.19186,536.82416,0.34199306,4768.8413,4704.1465,4.4873867,8.123273
Cn1cc(C=CC(=O)c2ccccc2)c2ccccc21,CCCCO,375.3804,457.17328,0.36060885,4469.5737,3330.2158,4.4819546,-0.26113415
COCCN1C(=O)C(=Cc2cccc(N(C)C)c2)N=C1C,CCCCCC,347.01358,477.3296,0.29577586,5759.686,3469.8882,3.7155688,13.191874
Oc1ccccc1-c1nc(-c2ccccc2)c2ccccn12,O,308.6378,476.64993,0.00910911,8433.24,4705.2812,3.8729482,1.8735538
O=C1O[B-]2(OC1=O)OC(c1ccc3ccccc3c1)=CC(c1ccc3ccccc3c1)=[O+]2,CC#N,412.19965,522.58734,0.34495714,4700.8813,4004.396,4.4956794,2.5120234
CC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2nc3ccccc3nc12)(C(C)C)C(C)C,CCCCCC,684.24115,679.1492,0.28368944,1187.5542,466.5996,4.2684793,12.94319
O=C(NN=Cc1ccccc1O)c1cc2ccccc2cc1O,CS(C)=O,379.58142,467.1686,0.03891489,3789.3208,4536.975,4.1017294,3.6887565
O=P1(c2ccccc2)c2ccc(N3c4ccccc4Sc4ccccc43)cc2-c2cc(N3c4ccccc4Sc4ccccc43)ccc21,Cc1ccccc1,351.7339,538.4898,0.35519183,4477.075,3792.727,3.2876315,13.109262
Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3c4ccccc4c(-c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)c4nsnc34)cc2)cc1,Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3c4ccccc4c(-c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)c4nsnc34)cc2)cc1,556.26685,689.0247,0.48569348,3892.978,2238.0032,4.048373,14.436373
CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cc(-c2ccccc2F)cc2c1B3c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13,Cc1ccccc1,470.21848,467.16522,0.79368484,1056.1287,939.8076,4.665526,17.832352
CN(C)c1nc(N(C)C)c2nc(C#N)n(Cc3ccccc3)c2n1,ClCCl,334.81964,394.04306,0.7634217,4411.2363,3519.9524,4.3608704,5.624108
CC1(C)c2ccccc2N(c2cccc(S(=O)(=O)c3cccc(N4c5ccccc5C(C)(C)c5ccccc54)c3)c2)c2ccccc21,Cc1ccccc1,314.72278,478.898,0.3135838,7349.839,3960.6006,3.6590943,12.059835
COc1cc(OC)cc(-c2ccc(C3=CC(c4ccccc4)=C(c4ccccc4)C3)cc2)c1,COc1cc(OC)cc(-c2ccc(C3=CC(c4ccccc4)=C(c4ccccc4)C3)cc2)c1,380.50742,462.32983,0.40513507,6076.747,2951.7288,4.2666564,2.7582178
CN1C(=O)c2cccc3c(-n4c5ccccc5c5ccccc54)ccc(c23)C1=O,ClC(Cl)Cl,394.2716,481.48114,0.3573742,3468.6816,3225.036,4.1511903,7.2196584
CN(C)c1[se]c(-c2ccc(Cl)cc2)nc1-c1ccccc1,ClC(Cl)Cl,353.11932,444.8472,-0.024785042,4721.278,3745.9546,4.1173615,-0.28300428
CN(C)c1ccc(C=Cc2cnc3ccccc3n2)cc1,ClCCl,434.86823,577.0052,0.1532543,4739.2456,3120.7737,4.4677825,2.3939543
COc1cc(C2=CC3=C(c4c(C)cc(C)cc4C)c4cc(-c5cc(OC)c(OC)c(OC)c5)c(-c5cc(OC)c(OC)c(OC)c5)n4[B-](F)(F)[N+]3=C2c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,Cc1ccccc1,595.8223,650.74,0.3360997,1979.7546,1987.1058,4.844077,2.6687427
C(=CN1CCCC1)c1nc2ccccc2nc1-c1ccccc1,C1CCOC1,415.60864,505.7022,0.3537027,4188.9683,2873.4546,4.1798644,6.066556
O=c1oc2ccccc2c(O)c1C(CC(O)c1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1,CCO,319.71738,433.81494,0.14121433,6186.61,4400.377,4.4363008,1.0929728
CCCCCCCCCCCCOc1cc2cc(N(C)C)ccc2cc1C#N,ClCCl,353.0251,421.6047,0.8465897,5198.802,2794.5054,4.3253713,3.908683
Cc1ccccc1-c1nc(-c2ccccc2C)nc(-c2ccc(N3c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)cc2C)n1,O=P(c1ccccc1)(c1ccccc1)c1ccccc1Oc1ccccc1P(=O)(c1ccccc1)c1ccccc1,363.755,466.32706,0.5591272,4486.2935,3573.9287,4.272615,15.686687
COC(=O)c1ccc(C2=C3C=CC(C)=[N+]3[B-](F)(F)n3c(C)ccc32)cc1,C1CCOC1,499.6875,522.6299,0.0906052,889.0469,1137.1693,4.8015122,3.110988
c1ccc2c([SiH](c3c4ccccc4cc4ccccc34)c3c4ccccc4cc4ccccc34)c3ccccc3cc2c1,ClC(Cl)Cl,391.06848,424.602,-0.07294136,3521.5266,3492.3777,4.3549,-4.3596663
F[B-]1(F)n2c(-c3cccs3)cc(-c3ccccc3)c2N=C2C(c3ccccc3)=CC(c3cccs3)=[N+]21,ClCCl,715.61694,724.3815,0.3479804,819.32324,370.8755,4.9560637,2.7144737
CC1=[N+]2C(=C(NCc3ccccc3)c3ccc(C)n3[B-]2(F)F)C=C1c1cc2n(c1)[B-](F)(F)[N+]1=CC=CC1=C2c1c(C)cc(C)cc1C,C1CCCCC1,576.1487,632.8258,0.4485088,2423.728,1767.4639,4.626601,3.883976
CC1(C)CCc2c(c3ccccc3c3nc4ccccc4nc23)O1,CN(C)C=O,429.93283,474.1718,0.29292136,2939.1729,2472.435,4.063402,14.246597
OC1(c2ccc(-c3cccs3)s2)CCC(c2ccccc2)CC1,CC#N,331.1977,439.7259,0.14655164,4967.4624,3842.1812,4.188108,0.6452861
CCCCCCOc1ccc2oc3c(c2c1)=CC1=C(c2ccccc2C)c2cc4c5cc(OCCCCCC)ccc5oc4n2[B-](F)(F)[N+]=31,CO,590.6217,602.31635,0.81950927,570.97437,842.60693,5.2041473,3.9545014
F[B-]1(F)n2c(nc3c4ccccc4c4ccccc4c32)-c2cccc[n+]21,CC#N,430.02844,534.49304,0.53945994,4217.7593,3366.7402,4.242298,5.1998773
CCOC(=O)C=CC1=C(c2ccc(C)cc2)C2=Nc3c(-c4ccc(C)cc4)cc(-c4ccc(C)cc4)n3[B-](F)(F)[N+]2=C1c1ccc(C)cc1,ClC(Cl)Cl,660.78284,700.84607,0.13264802,1359.3394,927.8191,4.8418617,0.93268776
c1ccc2c(c1)Cc1ccccc1N2c1c2ccccc2c(N2c3ccccc3Cc3ccccc32)c2ccccc12,Cc1ccccc1,440.42795,523.89014,0.61879545,3275.3044,2811.6528,3.7123508,34.053524
CCCCCCCCC1(CCCCCCCC)c2cc(C=O)ccc2-c2ccc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)cc21,CCOC(C)=O,388.98773,481.49155,0.57560813,5553.4746,3389.3003,4.655619,4.2633696
Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc3cc(N(C)C)c4ccccc4c3c3c2ccc2ccccc23)c(C)c1,ClC(Cl)Cl,447.58484,565.40344,0.27913266,3936.2854,2953.9753,3.5101702,13.177061
COc1ncccc1B(O)O,CCCCCCCC,301.54993,336.86316,0.6115853,5443.636,3688.191,4.495299,-2.5350633
COc1cccc(-n2c(-c3ccc(F)cc3)nc(C)c2C)c1,ClCCl,292.39758,367.41437,0.5623077,5356.839,3370.6143,4.544194,5.7033205
CCCCCCC1(CCCCCC)c2cc(-c3nc(-c4ccc5c(c4)C(CCCCCC)(CCCCCC)c4cc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)ccc4-5)nc(-c4ccc5c(c4)C(CCCCCC)(CCCCCC)c4cc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)ccc4-5)n3)ccc2-c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc21,CCCCCC,397.52518,430.49274,0.87591124,4832.4673,2683.065,4.805281,12.314252
COCCOCCOc1cc(C=O)c(OCCOCCOC)cc1C=O,CCCO,377.42557,467.18997,0.13269342,4307.657,3358.9082,3.3386974,11.222546
CCCCCCCCCCCCCCCC[n+]1ccc(C=Cc2ccc(N(C)C)cc2)cc1,Cc1ccccc1,445.76962,524.4366,0.17718253,3925.2446,2508.5022,4.551201,2.3098178
[O-][n+]1c(C=Cc2ccccc2)nc(Nc2ccccc2)c2c1CCCC2,ClCCl,397.55518,507.1102,0.123076364,5320.0005,3418.0947,3.572302,4.868806
CCC1(CC)c2ccccc2-c2c1c1c(c3c2C(CC)(CC)c2cc(N(c4ccccc4)c4ccccc4)ccc2-3)C(CC)(CC)c2cc(N(c3ccccc3)c3ccccc3)ccc2-1,CCCCCC,336.16623,371.4513,0.24649885,7597.525,2734.3901,4.6842732,0.2878976
COc1ccc(-c2cc(-c3ccccc3)c3n2[B-](F)(F)[N+]2=C4C=NC=CN4[B-](F)(F)[N+]2=C3)cc1,ClCCl,489.78546,560.7322,0.42112258,4463.0337,2647.6465,4.714072,6.0696154
CSc1sc(C(N)=O)c2nnn(C)c(=O)c12,CC#N,394.61105,496.56436,0.20988573,3766.004,4025.0676,3.866283,6.2407503
C(=Cc1ccc(C=CSC=C2CCCCCCC2)cc1)SC=C1CCCCCCC1,ClCCl,355.42468,422.76364,0.10697192,4416.7495,3422.3977,4.6057425,-0.21694946
CCN(CC)c1ccc(-c2c3c(n4ccc(C(C)=O)cc24)C(=O)N(CCCNC(=O)OC(C)(C)C)C3)cc1,CO,408.318,574.70435,0.13992079,4987.5815,3487.998,4.0148077,7.5218735
CCc1c(C)c2n(c1C)[B-](F)(F)[N+]1=C(c3ccc[nH]3)c3ccccc3C1=C2C,CO,580.86676,604.4957,0.8397279,942.7964,1104.1674,4.788892,5.723569
COc1ccc(C=Cc2cc(C=Cc3ccc(OC)cc3)nc(C=Cc3ccc4cc(OC)ccc4c3)n2)cc1,C1CCOC1,368.77136,453.95892,0.4383717,5479.212,4094.3374,4.7583494,-0.5738063
O=S1(=O)c2ccccc2Oc2cc(N3c4ccccc4C4(c5ccccc53)c3ccccc3N(c3ccc5c(c3)Oc3ccccc3S5(=O)=O)c3ccccc34)ccc21,O=S1(=O)c2ccccc2Oc2cc(N3c4ccccc4C4(c5ccccc53)c3ccccc3N(c3ccc5c(c3)Oc3ccccc3S5(=O)=O)c3ccccc34)ccc21,352.52246,474.47305,0.6156328,5287.7524,3563.9526,3.9704456,13.447269
Nc1ccc2c3c(cccc13)C(=O)c1ccccc1-2,CC#N,457.73584,608.2446,0.28683636,5355.658,2176.1812,3.9479675,5.9463925
COc1ccc(C2=[N+]3C(=C(c4ccc(C(=O)OCc5ccccc5)cc4)c4cc(Cl)c(-c5ccc(OC)cc5)n4[B-]3(F)F)C=C2Cl)cc1,CC#N,592.3023,638.1621,-0.020501435,1480.1931,1257.0286,4.65409,1.8920436
Cc1s[c+](N2CCOCC2)sc1-c1cc(I)cc(I)c1[O-],C1CCOC1,398.85034,490.0654,-0.15412503,4243.7144,2589.7605,3.9280903,3.0729916
c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7sc8ccccc8c7c6)ccc54)cc3)n2)cc1,CN(C)C=O,352.162,515.28064,0.5193677,4698.457,4084.6475,4.728401,17.238216
COc1cc(-c2cc(-c3ccc(C)cc3)nc3c(C#N)c(N4CCCC4)nc(N)c23)cc(OC)c1OC,ClCCl,408.6821,505.3286,0.10545954,4640.861,3458.1738,3.9537783,11.998713
O=[N+]([O-])c1ccc(-c2nc3c(c4c2-c2ccccc2CC4)-c2ccccc2CC3)cc1,ClCCl,341.25632,495.05078,-0.021704406,6554.1777,4795.9478,4.0362954,0.009593964
C(#Cc1ccc(-n2c3ccccc3c3ccccc32)cc1)c1ccccc1,CCCCC,308.79633,350.7824,0.4663741,6322.296,3493.0146,4.4605656,3.0828986
F[B-]1(F)n2cccc2C=C2c3ccccc3C(c3ccc[nH]3)=[N+]21,Cc1ccccc1,572.196,599.39856,0.88780946,1537.2981,1439.8643,4.6395116,5.643253
CN(C)c1ccc(C=Cc2cc[n+](CCCCCCCCCCCC[n+]3ccc(C=Cc4ccc(N(C)C)cc4)cc3)cc2)cc1,CC#N,476.40042,599.0924,-0.0022111833,4194.46,2421.9575,4.7337666,0.44011164
CN(C)c1ccc(C=Cc2cc(C=Cc3ccc(N(C)C)cc3)nc(C=Cc3ccccc3)n2)cc1,Cc1ccccc1,399.13953,476.47134,0.5316795,4796.4854,3051.6958,4.7035627,2.0352616
Cc1ccc(C2CC(c3ccc(O)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1,CN(C)C=O,356.18384,422.76184,0.7485197,4634.952,3664.7869,5.51578,1.3282537
CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)=C2c2ccc(C(=O)O)cc2)N(CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21,CCO,752.76404,773.0077,0.24448065,326.12793,482.96436,5.288735,-1.8675647
O=CC12N=NC(C=O)(C3C4CCC(C4)C31)C1C3CCC(C3)C12,CC#N,300.3133,380.7561,0.10171506,1552.7146,3876.2424,2.5833452,316.22052
CN(C)c1ccc(C=Cc2ccnc(C=Cc3ccc(N(C)C)cc3)n2)cc1,Cc1ccccc1,388.88583,459.96957,0.3143797,4888.5825,3206.8662,4.701898,1.8947492
COc1ccc(-c2csc(C(C#N)=CNc3ccc(C#N)cc3)n2)cc1,CC#N,370.0321,464.4481,0.006178677,3844.726,4166.7056,4.3832073,2.2792506
COc1cccc2oc(-c3cc4c(OC)cccc4oc3=O)cc12,CCOC(C)=O,372.53552,473.03433,0.63227284,6171.1226,3823.177,4.349281,4.9948044
COC(=O)C(Cc1ccc2oc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)nc2c1)NC(=O)OC(C)(C)C,CC(C)OC(C)C,318.2231,370.13638,0.9565764,4518.0957,3394.2344,4.4302163,3.5097857
CCCCCCCCCCCCCCCC[n+]1ccc(C=Cc2ccc(N(C)C)cc2)cc1,CCCCCC,425.37613,489.4262,0.14333004,3778.8455,2604.471,4.448793,2.3926077
CCCCC1(CCCC)c2cc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)cc3)ccc2-c2ccc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)cc3)cc21,CC(C)=O,419.02585,531.47736,0.12482746,4662.6875,3482.8818,4.685171,1.1275048
O=C1c2ccccc2C2=Cc3cc4c(cc3B(O)N12)OCO4,CC#N,381.79163,453.24786,0.8063062,3970.8452,3397.2131,4.020575,7.7161965
O=C1c2ccccc2-c2ccc(Nc3nc(Cl)nc(Cl)n3)c3cccc1c23,CCCCOCCCC,417.59943,509.73697,0.17283092,5662.7803,3107.4863,3.5246415,3.0238519
N#CC(=Cc1ccc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1)c1ccc(C(C#N)=Cc2ccc(N(c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)cc1,N#CC(=Cc1ccc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1)c1ccc(C(C#N)=Cc2ccc(N(c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)cc1,408.35773,579.4682,0.8139974,6361.2705,3182.5117,4.7397566,6.849502
c1ccc(N(c2ccccc2)c2ccc(-c3ncc(-c4ccncc4)s3)cc2)cc1,CO,386.68857,507.9616,0.3495707,4573.944,3565.1194,4.4748006,3.2862914
COc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)nn2C)cc1,ClCCl,260.48114,377.46567,0.24899939,7542.207,5334.098,4.306837,3.823162
O=C1C=C(Nc2ccccc2F)C(=O)c2ccccc21,CO,445.6771,499.40018,0.055077195,2582.9512,4135.298,4.0836735,3.2596264
c1ccc2c(-c3cc(-c4nccs4)nc(-c4nccs4)c3)c3ccccc3cc2c1,CCCCCC,364.11227,415.96414,0.32500508,4871.3716,3551.8157,3.9824228,-0.736423
CC1=C2c3ccccc3C(c3ccc[nH]3)=[N+]2[B-](F)(F)n2cccc21,CCCCCC,553.87427,578.04346,0.92381144,1473.9241,1519.0869,4.6657224,8.609369
COc1ccc(N(c2ccc(OC)cc2)c2ccc3c4cccc5c(N(c6ccc(OC)cc6)c6ccc(OC)cc6)ccc(c6cccc2c63)c54)cc1,C1CCOC1,526.5097,597.33575,0.41188952,3145.187,1937.9823,4.473648,4.7985797
CN(C)c1ccc(C(=O)Nc2ccccc2)cc1,C1CCOC1,312.3272,464.64597,0.048698157,4637.9043,5383.448,4.518525,2.2457385
CCN(CC)c1ccc2cc3ccc(=[N+](CC)CC)cc-3oc2c1,CC#N,543.3975,542.9538,0.87387,864.4126,788.3367,4.9059505,6.6302257
c1ccc(-c2cc3cc4cccc5c(-c6ccccc6)cc6cc7cccc2c7c3c6c45)cc1,ClCCl,449.33014,457.12662,0.19770105,1161.7673,1810.7103,4.4824524,2.1919723
CCOC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccccc1,CS(C)=O,357.08197,434.40106,0.08246037,4255.705,4486.961,4.345426,1.9467821
CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2nc(-c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3)nc(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)n2)cc1,CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2nc(-c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3)nc(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)n2)cc1,400.18222,504.6698,0.57231206,4607.2666,3455.081,4.215505,21.541775
COc1ccc(-c2csc(C(C#N)=Cc3ccc(C(F)(F)F)cc3)n2)cc1,CC#N,374.78754,524.6329,0.07716289,5207.39,3490.4094,4.145169,1.7549906
CN(C)c1ccc(C=CC=Cc2nc3ccccc3o2)cc1,Cc1ccccc1,414.33316,473.95166,0.017796725,4002.066,2796.754,3.527236,14.537357
CC(=O)[B-]1(C(C)=O)OC(C)=CC(c2ccc3ccccc3c2)=[O+]1,CC#N,363.805,418.9065,0.39758596,3863.5225,3653.3145,4.30351,5.1666975
O=S(=O)(c1cccc(N2c3ccccc3Sc3ccccc32)c1)c1cccc(N2c3ccccc3Sc3ccccc32)c1,ClC(Cl)Cl,298.0294,530.8793,-0.057400495,6784.55,5461.671,3.7890813,12.32332
COc1ccc(C(=O)[O-])c(O)c1,O,299.7281,390.38956,0.20142806,4068.9985,4431.224,3.5669339,5.516778
Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12,CC#N,315.64377,419.52155,0.07422155,4695.4834,3168.237,4.662011,8.944379
Cc1ccc(-n2c3ccccc3c3cc(C=C(C#N)C#N)ccc32)cc1,CS(C)=O,410.57083,528.4166,0.036346495,3738.7485,3554.2148,4.2640324,1.3166203
CCOC(=O)C1c2ccccc2C(=O)N1c1ccccn1,CS(C)=O,284.39258,429.94177,0.6792989,7865.536,7366.337,6.0082383,3.1532786
COc1ccc(C2=C(C)C3=C(c4c(-c5ccccn5)nc5ccccn45)c4c(C)c(-c5ccc(OC)cc5)c(C)n4[B-](F)(F)[N+]3=C2C)cc1,ClCCl,545.3464,601.70734,0.4260582,1681.1362,1822.4578,4.7543526,3.8489275
CN(C)c1ccc(C2=[N+]3C(=Nc4c(-c5ccc(OCCCCS(=O)(=O)[O-])cc5)cc(-c5ccc(N(C)C)cc5)n4[B-]3(F)F)C(c3ccc(OCCCCS(=O)(=O)[O-])cc3)=C2)cc1,CS(C)=O,830.15955,890.0327,-0.08310494,1552.0269,322.01392,4.987191,-4.7746882
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1,OCCc1ccccc1,552.1809,636.56555,-0.20741868,3203.878,660.82886,4.2526464,4.940045
O=c1c2ccccc2n2c3ccc(-c4ccccc4)cc3c(=O)c3cccc1c32,c1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(-n2c3ccccc3c3ccccc32)c1,468.68478,471.90497,0.7299895,2694.1768,1449.6759,4.0539274,10.508831
COCCOCCOCCOCCOc1ccc(OCCOCCOCCOCCOC)c(C=O)c1,CCCO,357.22937,463.23724,0.18292391,5208.203,3399.5383,3.7729237,5.0802937
CCCCc1ccc(-n2c3c4ccc(C(F)(F)F)cc4nnc3c3c2c2nnc4cc(C(F)(F)F)ccc4c2n3-c2ccc(CCCC)cc2)cc1,Cc1ccccc1,352.29382,421.3014,-0.06450361,3492.3264,3539.667,4.5965757,6.834109
C(=Cc1ccc(-c2ccc(C=Cc3ccc(-n4c5ccccc5c5ccccc54)cc3)s2)s1)c1ccc(-n2c3ccccc3c3ccccc32)cc1,Cc1ccccc1,383.98807,476.70398,0.29467785,6996.707,2941.4878,4.5733204,7.469007
COc1ccc(C=C(C)c2nc3ccccc3o2)cc1,CO,315.3071,372.78574,0.04858762,4204.0527,4909.5947,1.252392,8.320335
COc1ccc(C#Cc2ccc(C#Cc3ccc(P(=O)(c4ccc(C#Cc5ccc(C#Cc6ccc(OC)cc6)cc5)cc4)c4ccc(C#Cc5ccc(C#Cc6ccc(OC)cc6)cc5)cc4)cc3)cc2)cc1,CCO,336.05664,433.95667,0.50799584,6057.037,5177.043,5.1032043,-5.4231734
CC1=NN(c2ccccc2)C(=O)C1=Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1,CS(C)=O,353.8458,455.76385,0.039108127,5156.029,6041.8755,4.360013,2.1009831
c1ccc2c(c1)[nH]c1cccnc12,CCO,321.38757,362.06586,0.15004764,3806.148,3045.7827,4.0934315,7.9100437
C[Si](C)(C)[Si](C)(C)c1cccc2cc3ccccc3cc12,C1CCCCC1,374.83136,409.54584,0.36282042,4335.491,2945.6345,3.8594253,25.978884
O=Cc1ccc(C2=C3C=c4c(oc5ccccc45)=[N+]3[B-](F)(F)n3c2cc2c4ccccc4oc23)cc1,ClCCl,578.20374,611.71576,0.56690276,1481.4255,1213.5944,5.0169673,2.5734038
CC1=CC(C)=[N+]2C1=Cc1ccc(CCC(=O)ON3C(=O)CCC3=O)n1[B-]2(F)F,CO,497.7718,525.3132,0.6076821,1538.4514,1639.668,4.8357973,4.0883036
COc1ccc(OC)c(C(C)=O)c1,CO,316.05536,426.44208,0.17544009,4975.0107,4328.3164,3.142737,4.1564016
CCC1=C(C)C2=Cc3c4ccccc4c4n3[B-](c3cc[n+](C)cc3)(Oc3ccccc3-4)[N+]2=C1C,CS(C)=O,627.0892,646.77466,0.57679915,787.47363,524.15234,4.831669,3.9853008
Oc1ccc(-c2ccco2)cc1-c1nc2ccccc2s1,O,344.58453,536.9201,-0.004099369,5799.2314,3138.5535,3.3779426,5.823549
CCOC(=O)CCCCCn1c2ccc([N+](=O)[O-])cc2c(=O)c2cc3c(cc21)c(=O)c1cc([N+](=O)[O-])ccc1n3CCCCCC(=O)OCC,ClCCl,545.4249,582.87787,0.28611848,1901.8755,1651.5018,4.358154,9.850073
CC(C)c1cccc(C(C)C)c1N1C(=O)c2cccc3c(Oc4ccc(C(C)(C)c5ccccc5)cc4)ccc(c23)C1=O,ClCCl,370.32312,455.87698,0.43099642,3654.713,3119.107,4.184933,7.270599
O=P1(c2ccccc2)C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=Cc2c3ccc4cccc5ccc(c6cc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)n1c26)c3c45,CO,468.07816,612.03485,0.13325821,4589.928,3404.3892,4.547833,0.39512253
COc1cccc(OC)c1-c1c2ccc(=[N+]3CCCCC3)cc-2oc2cc(N3CCCCC3)ccc12,ClCCl,547.2606,559.65186,0.8299774,1306.6152,1027.6038,5.0218277,4.0509014
CCCCN1C(=O)c2cccc3c(N(C)C)ccc(c23)C1=O,CS(C)=O,431.2597,586.13367,0.59094286,4484.951,2243.5984,4.156811,4.874545
N#Cc1ccc(C=CC=Cc2ccccc2)cc1,CCCCCCC,333.77728,379.94696,-0.0047662556,5628.5415,4414.578,4.143495,-0.083498
CN(C)c1ccc(C#Cc2ccc(C=O)cc2)cc1,C1COCCO1,376.04196,489.30618,0.2640175,4456.654,3990.0647,4.5676556,4.9694366
C(=Cc1nc(C=Cc2ccc(-n3c4ccccc4c4ccccc43)cc2)nc(C=Cc2ccc(-n3c4ccccc4c4ccccc43)cc2)n1)c1ccc(-n2c3ccccc3c3ccccc32)cc1,ClCCl,387.92773,513.1386,0.23819947,5486.242,4522.3125,4.429577,4.270118
Cc1ccc(-n2cccc2)cc1,CCCCCC,254.69553,329.69562,0.0872587,4826.836,4318.099,3.768846,5.9257774
N#Cc1c2oc3ccccc3oc2c(C#N)c2oc3ccccc3oc12,ClC(Cl)Cl,415.60855,516.4002,0.029685944,4745.104,3560.99,3.9264386,1.3827801
[O-]c1ccccc1-c1[nH+]c2c3ccccc3c3ccccc3c2n1-c1ccccc1,Cc1ccccc1,367.27408,452.7014,0.17984146,3927.9683,3421.0894,4.061846,6.0819926
c1ccc(-c2cc(-c3ccc4ccc5cccc6ccc3c4c56)ccn2)nc1,CCC#N,358.74072,417.39624,0.5616651,3506.1797,3558.7493,4.5692286,3.5145354
O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc3c4ccccc4n(-c4ccccc4)c3c2)cc1,O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc3c4ccccc4n(-c4ccccc4)c3c2)cc1,350.63788,401.48682,0.68386245,4914.1216,3418.29,4.202237,4.1573677
CCN(CC)c1ccc(C=Cc2nc3nc4ccccc4nc3s2)cc1,CS(C)=O,498.8637,665.30396,0.042335004,4189.3213,2478.8428,4.4925013,0.39530706
CC(=O)c1ccn2c3c(c(-c4ccccc4)c2c1)CN(CCCNC(=O)OC(C)(C)C)C3=O,CO,384.60883,520.8741,0.37667108,5253.532,3266.149,3.8564408,8.891903
CC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4c3c2c(c1)c(=O)n1c4nc2c3cc(C(C)(C)C)cc4ccc5cc(C(C)(C)C)cc(c5c43)c21,ClC(Cl)Cl,401.32617,535.9641,0.1710489,3578.8896,3361.9917,3.8108184,19.689241
CCC(=O)c1ccc2cc(N(C)C)ccc2c1,ClCCl,349.8889,445.09366,0.78648806,5395.7793,2716.1924,4.487243,4.272094
c1ccc2c(c1)c1cccnc1n2-c1ccc2sc3ccc(-n4c5ccccc5c5cccnc54)cc3c2c1,ClC(Cl)Cl,323.91086,382.50964,0.3153678,4390.987,3570.5298,4.0986557,7.308077
CCCCN1C(=O)c2cc(Oc3ccc(C(C)(C)C)cc3)c3c4c(Oc5ccc(C(C)(C)C)cc5)cc5c(=O)n6c(c7cc(Oc8ccc(C(C)(C)C)cc8)c(c8c(Oc9ccc(C(C)(C)C)cc9)cc(c2c38)C1=O)c4c57)=Cc1ccc2ccccc2[n+]1[B-]6(F)F,C1CCOC1,650.7208,674.08386,0.5788034,1885.7375,965.5869,5.001372,5.5302796
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1,CC(C)(C)c1cccc(C(C)(C)C)c1O,726.18744,679.6048,0.018173784,1590.6013,-454.07227,4.3172345,10.195441
CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(N(c2ccc(-c3ccc(N(c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4)c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4)cc3)cc2)c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc2)cc1,ClCCl,375.80472,443.06808,0.6310556,6111.5703,2968.538,4.775652,-2.4528966
CC(C)c1cc(C(C)C)c(B2c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc3N(c3ccccc3)c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc32)c(C(C)C)c1,Cc1ccccc1,424.56476,452.24243,0.81163573,3063.773,1959.8298,4.5141892,16.243792
O=c1c2cc(F)c(O)cc2sc2cc(O)c(F)cc12,CCO,350.903,420.013,0.12429553,3789.3933,4047.2627,4.2279363,1.031815
CCN1c2ccc(-c3cc(-c4ccccc4)[nH]n3)cc2Sc2cc(-c3cc(-c4ccccc4)[nH]n3)ccc21,C1CCOC1,338.8517,445.48367,0.32679012,6243.5933,2973.6177,4.0916357,5.231996
O=C1c2ccccc2-c2cc3ccccc3c(=O)n21,O=C1c2ccccc2-c2cc3ccccc3c(=O)n21,427.154,539.4059,0.113645226,5630.1396,4511.198,4.066038,9.893616
N#CC(C#N)=C(C=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc2c3c(cccc13)CC2,Cc1ccccc1,497.7269,569.4964,0.20912229,3277.5542,2336.2256,4.6310287,2.4293318
O=S(=O)(c1cccc(N2c3ccccc3Sc3ccccc32)c1)c1cccc(N2c3ccccc3Sc3ccccc32)c1,Cc1ccccc1,319.64267,522.4403,0.0090487,5943.126,4998.554,3.605046,9.251221
c1ccc(N(c2ccccc2)c2ccc(-c3cccc4nc5ccccc5cc34)cc2)cc1,CCOC(C)=O,398.8039,510.00342,0.33244178,4664.136,3228.7134,4.2807403,6.9810634
COc1cc(OC)cc(-c2ccc(C3=CC(c4ccccc4)=C(c4ccccc4)C3)cc2)c1,ClCCl,326.1687,428.99646,0.1048501,6714.336,4037.3643,4.2680855,0.12696695
CCC1=C(C)C(=O)n2c1cc1c(C)c(CC(=O)O)c(C)n1c2=O,CS(C)=O,419.01868,502.44632,1.0042217,3270.6357,2902.0007,4.1659875,14.931118
O=C1c2ccccc2-c2ccc(N3CCN(c4ccccc4)CC3)c3cccc1c23,CCOC(C)=O,439.65793,564.54205,0.18205203,4563.7607,2434.2388,4.193493,4.420246
COCCOCCOCCOCCOc1ccc(OCCOCCOCCOCCOC)c(C=O)c1,CC(C)CO,359.19565,461.41104,0.17148061,5259.2227,3429.7153,3.823379,5.0291853
CC[n+]1c(C=C2C(=O)C(C=C3N(C)c4ccc(Cl)cc4C3(C)C)=C2[O-])sc2ccccc21,ClCCl,637.4566,649.61414,0.18342124,632.7449,734.73975,5.2248945,1.2732725
F[B-]1(F)n2c(ccc2N2CCOCC2)C(c2ccccc2)=C2C=CC(N3CCOCC3)=[N+]21,CCOC(C)=O,516.1743,576.85425,0.33945686,3160.4062,1571.2794,4.5882044,2.1894007
c1ccc(Cn2c3sccc3c3c4nsnc4c4c5ccsc5n(Cc5ccccc5)c4c32)cc1,ClCCl,432.072,521.9415,0.4710253,3754.1409,3169.6863,4.1885314,13.172289
CC[NH+]=c1cc2oc3cc(NCCO)c4ccccc4c3nc-2cc1C,O,587.6597,644.69495,0.29479152,2596.0007,1605.6318,4.59907,3.8169167
O=C1OC(c2ccccc2)=NC1=Cc1ccc(N(c2ccc(C=C3N=C(c4ccccc4)OC3=O)cc2)c2ccc(C=C3N=C(c4ccccc4)OC3=O)cc2)cc1,C1COCCO1,487.50037,567.73975,0.5227486,3089.1108,2001.6047,5.091772,-1.6886182
CN(C)c1ccc(C=Cc2cc[n+](C)c3ccccc23)cc1,CC#N,510.73108,645.46594,-0.050017416,3785.8752,1987.3484,4.4581356,1.1170149
Cc1ccc2c(CC(=O)NN)coc2c1,CO,285.80457,381.99292,0.19459365,8011.3506,4684.125,4.4526334,3.6885924
N#CC(=Cc1cc(C=C(C#N)c2ccc(C(F)(F)F)cc2)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1-c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(C(F)(F)F)cc1,CCOC(C)=O,398.5926,586.0064,-0.06776041,6453.997,3560.4534,4.560804,10.268462
N#CC(=Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2s1,C1CCOC1,345.59448,441.9743,0.07661438,6158.8716,5411.3345,4.2774115,-1.0301919
CN(C)c1ccc(/C=C/C=C2\CC/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1,C1CCOC1,468.84576,608.3275,0.24100776,4582.9346,3077.3882,4.636464,2.1833959
COc1ccc(C=C2OC(=O)c3cc(N)ccc32)cc1,CO,377.74387,479.06744,0.15326875,4610.828,3668.7834,4.071537,2.2347746
N#CC(C#N)=C(C=Cc1ccc(N(c2ccccc2)c2ccc(C=CC(=C(C#N)C#N)c3ccccc3)cc2)cc1)c1ccccc1,ClC(Cl)Cl,508.88092,630.9996,0.19719464,3831.9126,2245.357,4.5183315,0.5061841
c1ccc(-n2nc(-c3ccc(N4c5ccccc5Sc5ccccc54)cc3)nc2-c2ccccn2)cc1,c1ccc(-n2nc(-c3ccc(N4c5ccccc5Sc5ccccc54)cc3)nc2-c2ccccn2)cc1,325.4338,454.33432,0.31002128,4995.955,4960.5977,3.7202563,9.5637865
COc1ccc(-c2cc3c4c(c2)CCc2cc(-c5ccc(OC)cc5)cc(c2-4)CC3)cc1,ClC(Cl)Cl,327.97647,391.93805,0.6692375,4450.998,3915.9502,4.879449,-1.3464799
CCOC(=O)C(C#N)=Cc1ccc2c(c1)c1ccccc1n2-c1ccc(OC)cc1,CC#N,382.37756,502.18622,0.084730655,3800.5793,3676.1904,4.3282957,3.042275
N#Cc1c(N2CCCCC2)cc(-c2ccc(-c3ccccc3)s2)c2c1CCc1ccccc1-2,C1CCOC1,359.58273,485.18723,0.34696448,3998.712,3670.9653,4.3076863,7.229347
C(=Cc1ccncn1)c1ccc(N2CCCCC2)cc1,ClCCl,390.4574,526.4603,0.257151,4879.872,3589.4568,4.494705,3.6851642
CCC1=C(C)C2=C(C)c3c(I)c(I)cn3[B-](F)(F)[N+]2=C1C,CCOC(C)=O,495.08954,534.0969,-0.01147753,1854.9779,2189.9153,4.2974944,0.42134523
FC(F)(F)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)n3ccccc23)cc1,ClC(Cl)Cl,329.24643,449.84607,0.07948747,6583.9043,4599.6377,4.0160384,11.960875
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1,ClCCCCl,720.2946,676.16864,0.03252226,1548.4038,-220.56104,4.00755,17.74508
N#Cc1c(-c2cccs2)cc(-c2ccc3c(c2)Cc2ccccc2-3)[nH]c1=O,CO,391.17395,468.61075,0.2996646,4610.23,3375.094,4.0663624,3.3400424
Fc1cccc(C2=Cc3ccc4ccccc4[n+]3[B-](F)(F)O2)c1,ClC(Cl)Cl,409.00168,449.06018,0.5441445,3232.4727,2808.6812,4.538252,2.0069342
C(#Cc1ccccc1)c1ccccc1,CO,280.71353,305.85373,0.18968275,6434.418,5239.414,4.037032,-1.9820247
F[B-]1(F)OC(c2ccc3ccccc3c2)=CC(c2ccc3ccccc3c2)=[O+]1,ClC(Cl)(Cl)Cl,415.6323,461.1736,0.50077325,4247.556,3165.3118,4.653093,4.079966
CCOC(=O)CN(CC(=O)OCC)c1ccc(-c2cc(-c3ccncc3)nc(-c3ccncc3)c2)cc1,CCOC(C)=O,338.6579,451.70413,0.30189708,5085.337,3964.2534,4.577841,2.379675
O=c1oc2cc3c(cc2cc1C=Cc1ccccc1)OCO3,CC#N,374.99893,448.74622,0.5994308,6307.292,3964.4736,4.3505907,3.343635
CCCCCCCCCCOc1cc(OCCCCCCCCCC)cc(C2=C3C(C=Cc4ccc(OC)cc4)=CC(C=Cc4ccc(OC)cc4)=[N+]3[B-](F)(F)n3c(C=Cc4ccc(OC)cc4)cc(C=Cc4ccc(OC)cc4)c32)c1,ClC(Cl)Cl,674.6897,708.11346,0.3106537,1755.3563,1268.869,4.9965687,3.6438267
CN(C)c1ccc(-c2ccc(-c3cc(N4CCCCC4)c(C#N)c4c3-c3ccccc3CC4)s2)cc1,CS(C)=O,384.64984,547.91943,0.50075185,4601.665,3368.025,4.227105,4.2189627
C[n+]1ccc(-c2ccc([O-])cc2)cc1,CC(C)=O,420.1276,488.86975,0.21699305,3407.5786,2953.6714,4.211295,1.0482864
CCC=CC=CC=CC=CCCCCCCCC(=O)O,CCCCCCCCCC,358.03442,403.8008,0.56845367,3853.723,3038.9854,4.189165,51.973682
N#Cc1cc(N)cc(C#N)c1,CC#N,326.63574,391.2597,0.23513803,4127.4814,3186.2207,3.5035305,10.8558445
N#CC(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1,ClC(Cl)Cl,350.00394,425.2101,0.093795806,5353.5327,4957.349,4.4862766,-2.1197047
COc1ccc(C=Cc2cc(C=Cc3ccc(OC)cc3)nc(C=Cc3ccc(OC)cc3)n2)cc1,CC#N,353.0524,459.37698,0.25478184,6468.136,4485.7944,4.564706,-2.3403764
O=C1c2cccn2[B-](F)(F)[n+]2ccccc21,Cc1ccccc1,390.11603,539.4304,-0.00958094,5010.0537,4572.8833,3.7447338,2.4332337
CN(C)c1ccc(C=Cc2cc(C=Cc3ccc(N(C)C)cc3)nc(C=Cc3ccc(N(C)C)cc3)n2)cc1,C1CCOC1,408.38858,518.6681,0.40478778,5016.5576,3377.1504,4.7500424,0.6768799
c1ccc(-n2c(-c3ccc(-c4ccc(-c5ccc(-c6nc7c8ccccc8c8ccccc8c7n6-c6ccccc6)cc5)cc4)cc3)nc3ccccc32)cc1,c1ccc(-n2c(-c3ccc(-c4ccc(-c5ccc(-c6nc7c8ccccc8c8ccccc8c7n6-c6ccccc6)cc5)cc4)cc3)nc3ccccc32)cc1,358.23703,431.11847,0.66447306,6341.0635,3608.691,4.3758607,0.9602852
O=S1(=O)C2=C(c3ccccc31)C1(c3ccccc32)c2ccccc2-c2sc3ccccc3c21,ClCCl,361.28152,444.06223,0.46167082,6783.4272,4136.6807,4.441341,4.7181983
c1ccc(N(c2ccccc2)c2ccc(-c3ncc(-c4cnc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)s4)s3)cc2)cc1,CO,393.24466,503.81885,0.29590654,4683.285,3686.9087,4.5827084,0.5817952
COc1ccc(C=CC2=CC(C=Cc3ccc(OC)cc3)=[O+][B-](OC(C)=O)(OC(C)=O)O2)cc1,ClC(Cl)Cl,448.7332,509.75137,0.7736664,3542.5286,2147.1284,4.648082,4.070778
CN(C)c1ccc(C=C2OC(=O)c3cc(N)ccc32)cc1,CO,428.7882,541.1998,0.13206264,4226.7847,3215.4536,4.3519154,2.259729
COC(=O)C1=C(C(=O)OC)C2(c3ccccc3-c3c(Br)cc(Br)cc32)C2(C=Cc3ccccc3)c3cc(OC)c(OC)cc3CCN12,ClCCl,325.1509,470.6102,0.0024606287,5587.294,4834.695,4.0211163,3.5267198
CCCCCCCCCCCCCCCCOc1cc(C#Cc2ccc3ccccc3c2)c(OCCCCCCCCCCCCCCCC)cc1C#Cc1ccc(C=C(C#N)C#N)cc1,C1CCCCC1,425.75168,488.9117,0.6593192,4744.831,2386.9,4.4400687,2.8981633
CC(C)c1cccc(C(C)C)c1-n1c(=O)c2ccc3c4ccc5c(=O)n(-c6c(C(C)C)cccc6C(C)C)c(=O)c6cc7c(-c8ccccc8)nc8cc(c1=O)c2c3c8c7c4c56,ClC(Cl)Cl,492.19742,518.09094,0.3316439,871.23486,1588.1523,4.529701,3.3438134
CN(C)c1ccc2cc(C(C=Cc3c[nH]c4ccccc34)=C(C#N)C#N)c(=O)oc2c1,CN(C)C=O,472.20157,585.61993,0.13674685,4351.4,3030.1687,4.626253,4.264113
CCCCCCc1cc2c3c(c1)c(=C1c4ccccc4S(=O)(=O)c4ccccc41)c1cc(CCCCCC)cc4c1-n-3-c1c(cc(CCCCCC)cc1c4=C1c3ccccc3S(=O)(=O)c3ccccc31)c2=C1c2ccccc2S(=O)(=O)c2ccccc21,ClCCl,451.3781,545.4348,0.34288695,3863.2493,2985.9182,4.301604,6.153822
COC1=[N+]2C(=C(c3ccc(C)cc3)c3ccc(OC)n3[B-]2(F)F)C=C1,Cc1ccccc1,513.8635,541.40295,0.20006704,1050.9824,1295.6025,4.8851123,1.2772717
COC(=O)C(Cc1ccc2oc(-c3ccc(Nc4ccccc4)cc3)nc2c1)NC(=O)OC(C)(C)C,CC(C)CO,346.06424,426.85004,0.47608575,3979.9888,4285.2754,4.229827,2.5659175
CCN(CC)c1cccc2c1ccc1c(=O)oc(-c3ccc(C(F)(F)F)cc3)cc12,CCOC(C)=O,384.2726,542.5445,0.5100411,7269.802,2939.6135,4.303253,6.6642747
CCCN1C(=CC=C(C=CC2=[N+](CCC)c3ccccc3C2(C)C)c2cc[n+](C)cc2)C(C)(C)c2ccccc21,CO,644.312,648.8822,0.20028596,695.7388,1234.6434,5.47326,-0.87634754
c1ccc(-c2oc(-c3ccccc3)c3ccccc23)cc1,C1CCOC1,409.38974,444.01736,1.0535898,3638.5464,2424.7327,4.4055786,4.221614
COc1cc(C=CCO)ccc1O,O,288.3059,367.9886,0.056368172,6205.882,4849.1694,4.062199,0.5562029
Cc1cccc(C)c1N1C(c2ccccc2)=Cc2cccc[n+]2[B-]1(F)F,ClCCl,380.07245,477.6029,0.3211415,3676.7231,3451.9097,4.1856337,4.0770693
CC(C)(C)C1Nc2ccccc2C(=O)N1c1ccccc1,CCCCCCCCCCCCCCCC,327.54462,375.64566,0.2255021,4497.818,3458.7627,3.8156085,2.686606
CN(C)c1ccc(C=Cc2cc[n+](CCCCC[n+]3ccc(C=Cc4ccc(N(C)C)cc4)cc3)cc2)cc1,CC(C)=O,485.95453,599.30975,0.07999951,4115.694,2221.62,4.7402983,0.57596445
c1ccc2c(-n3cnc4ccccc43)cccc2c1,CCOCC,281.33148,349.86313,0.119754076,5282.3047,4263.172,4.1715446,3.9223998
N#Cc1nc2c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc3c2nc1C#N,Cc1ccccc1,435.7258,517.8151,0.86515313,5543.8955,3002.0012,3.8997166,20.262098
COc1ccc(-c2ccc(-c3ccc(OC)cc3)cc2)cc1,C1CCCCC1,286.48627,365.50983,0.5977063,5069.366,3228.8918,4.4740205,4.7280674
CN(C)c1ccc(C=C2N=C(c3ccccc3)OC2=O)cc1,ClCCl,460.35812,522.01013,0.07555786,2565.995,2154.519,4.644699,2.071025
CN(C)c1ccc2c(c1)-c1ccccc1C2=O,CCO,423.60126,609.72675,-0.02417174,4659.609,3685.6865,3.7615726,7.5957713
CCCCN1C(=O)c2cccc3c(OC)ccc(c23)C1=O,CO,358.55005,444.97098,0.36551356,4212.9243,2949.0518,4.1563187,2.3344316
COc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OC)cc4)ccc2n3-c2ccc(C(=O)c3ccc4sc5ccccc5c4c3)cc2)cc1,CN(C)C=O,362.1304,542.0947,0.28206536,5358.7666,4230.873,4.441525,7.670313
CCn1c2ccccc2c2cc(-c3cc(-c4ccc5c(c4)c4ccccc4n5CC)ncn3)ccc21,CCOC(C)=O,349.90567,384.82297,0.71464664,4074.2905,3113.71,4.539559,6.2136517
CN(CCO)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1,Oc1ccccc1,496.11493,585.87823,0.07654807,4138.2666,1968.5422,4.4267793,4.290241
O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12,CCO,538.12103,555.77124,0.15969373,2505.3909,1601.8702,4.188276,1.5195608
Cc1c2c(c(C)c3ccccc13)C1=CC3Nc4ccccc4NC3C=C12,ClC(Cl)Cl,369.29492,447.28455,0.11211735,3807.365,3309.733,3.8406374,6.6198053
COc1c2ccccc2c(OC)c2c1c1cc(F)ccc1n2C,CO,402.34244,424.27676,0.31469515,2859.7253,2255.7432,3.4212456,28.962523
c1ccc(-c2nn(-c3ccccc3)c3nc4ccc(N(c5ccccc5)c5cccc6ccccc56)cc4cc23)cc1,CC#N,430.68964,539.89703,0.45143583,4071.4136,3605.814,3.8657744,13.964727
CN(C)c1ccc(-c2cc(=O)c3ccccc3o2)cc1,CCOCC,364.16312,430.05225,0.7643676,5446.4414,3344.2676,4.462833,0.22966433
Cc1c(C2=[N+]3C(=Cc4c(C)c5ccccc5n4[B-]3(F)F)c3ccccc32)[nH]c2ccccc12,Cc1ccccc1,610.59094,647.2118,0.37737483,1722.6085,1227.6746,4.786583,3.6235878
Cc1ccc(-c2ccc3ccc4cc(C(C)(C)C)cc5ccc2c3c45)cc1,ClCCl,345.92624,386.36163,0.2950663,2681.9463,2138.3462,4.36489,22.685246
CC(C)(C)NC(=O)c1cc2ccccc2c2ccc3c4ccccc4c4ccccc4c3c12,ClCCl,358.4304,416.06473,0.14525294,2889.681,3548.372,4.271436,2.760068
CC1=C2c3ccccc3C(c3[nH]c(C)cc3C)=[N+]2[B-](F)(F)n2c(C)cc(C)c21,CO,586.8787,627.95074,0.3067248,1262.9209,1104.2035,4.8913884,4.1883593
CN(C)c1ccc(C=Cc2nc3cc(Br)ccc3nc2-c2ccccc2)cc1,ClCCl,454.27008,582.30145,0.056578875,4270.2085,2806.3708,4.4750323,2.783441
O=C(O)c1ccc(C2CC(c3cccc4ccccc34)=NN2c2ccccc2)cc1,C1CCCCC1,374.7761,451.0752,0.3616043,5923.2363,3236.5903,4.5391135,0.5143676
Cc1ccc(-c2ccc(C=Cc3cccn3C)cn2)nc1,CS(C)=O,376.2918,503.09586,0.38658482,4972.4316,4118.736,4.574276,2.3672285
COc1cc2cc(C#Cc3ccc(C=C(C#N)C(=O)O)cc3)c(=O)oc2cc1OC,CC#N,382.02808,485.15732,0.27148595,5452.036,4285.9756,4.289257,3.8055599
COC(=O)c1cc(=O)n(C)c2cc(-c3ccc(OC)cc3)sc12,ClCCl,404.52866,462.31836,0.9763697,3609.273,3015.7012,4.2515574,6.960037
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1,C=CCO,623.17755,650.004,-0.038494676,2296.7166,431.8994,4.1158533,7.6130095
COc1ccc2c3c(OC)c4ccccc4c(OC)c3n(C)c2c1,CC#N,414.13046,424.68542,0.389212,2773.388,2382.666,3.801609,22.246439
CC1(C)CC(N=Cc2ccc3ccc4cccc5ccc2c3c45)CC(C)(C)N1,CO,355.46872,389.75726,0.08373836,2167.4272,1502.7498,4.50061,17.731388
F[B-]1(F)n2ccnc2-c2cccc[n+]21,C1COCCO1,269.24945,344.26074,0.14209338,4582.6675,4525.8613,4.038647,3.303581
C(#Cc1nc2ccccc2s1)c1ccc(N(c2ccc(C#Cc3nc4ccccc4s3)cc2)c2ccc(C#Cc3nc4ccccc4s3)cc2)cc1,Cc1ccccc1,393.10687,469.36044,0.7836071,3785.6682,2934.8962,4.820137,0.8330655
CCOC(=O)COc1ccc(C=CC2=C3c4ccccc4C(c4ccc[nH]4)=[N+]3[B-](F)(F)n3ccc(C)c32)cc1,ClCCl,561.4402,621.74524,0.032092273,1854.6917,1865.7466,4.679191,2.1846533
O=S1c2ccc(-c3c4ccccc4cc4ccccc34)cc2-c2cc(-c3c4ccccc4cc4ccccc34)ccc21,CC#N,368.10648,470.42737,0.01657331,4618.9087,4850.1123,4.011971,4.1238317
CC1(C)c2ccccc2-n2c(-c3ccc(-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3)nc3cccc1c32,ClCCl,321.93225,436.74307,0.56056744,5096.281,4008.467,4.6725087,5.542228
COc1cc(OC)c2ccc(=O)oc2c1,CCOCC,311.18347,393.12292,0.2213304,7440.135,5230.4053,4.1747465,-0.69702864
c1ccc(-c2nn(-c3ccccn3)c3nc4ccccc4cc23)cc1,CCCCOCCCC,380.53302,444.90717,0.52152216,3515.7627,2662.4573,3.8425016,13.646889
Cc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(C)ccc1N2c1cc(C(C)C)c(B2c3ccccc3Sc3ccccc32)c(C(C)C)c1,Cc1ccccc1,375.49512,492.4325,0.5527322,3904.4575,2972.917,3.964367,36.19111
Cc1cc(-c2ccc(-c3n(C)c4ccccc4[n+]3C)cc2)ccc1-c1ccc(-c2n(C)c3ccccc3[n+]2C)cc1,O,310.58313,393.37918,0.7737688,5485.545,4698.8457,4.700055,8.989701
O=C(c1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1)c1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cn1,Cc1ccccc1,359.57834,456.16238,0.37338704,4348.996,3660.5894,4.2742434,11.2952385
C(=Cc1cnc2ccccc2n1)c1ccc(N(c2ccccc2)c2ccccc2)cc1,ClCCl,427.98163,570.89056,0.44691667,4461.76,3291.7983,4.423891,2.647266
CC1(C)c2ccccc2N(c2ccc(-c3ccc4c(c3)c3cc(-c5ccc(N6c7ccccc7C(C)(C)c7ccccc76)cc5)ccc3c3nc(C#N)c(C#N)nc43)cc2)c2ccccc21,C1COCCO1,412.97037,636.5902,0.421197,6614.865,3463.559,3.320413,22.86795
N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21,CCO,341.21997,530.3794,0.42194474,7551.7783,3952.3313,5.525297,5.9843044
CCN(CC)c1ccc2nc3ccc(=[N+](CC)CC)cc-3oc2c1,C1COCCO1,624.7052,642.8307,0.7214655,1046.7214,938.9883,5.0417695,3.3178484
O=P1(c2ccccc2)C2=C(c3ccccc31)S(=O)(=O)c1ccccc12,ClCCl,367.04257,442.84778,0.93420744,6103.7725,3980.7131,4.068692,9.122477
COc1ccc2nc3c(nc2c1)c(-c1ccccc1)nn3C,CC#N,432.8501,538.0664,0.24060506,3363.4316,3585.9648,3.7427714,15.841238
CCN1CCN(c2ccc(N=Nc3ccc([N+](=O)[O-])cc3)cc2)CC1,CCOC(C)=O,452.42523,540.8856,0.05902028,5107.794,2402.9185,4.477399,3.4914305
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1,OCC1CCCO1,535.61487,627.17535,-0.2543316,3495.2673,815.8584,4.3228207,5.086503
N#Cc1ccc2[nH]ccc2c1,CC(C)O,292.5437,356.0066,0.16551308,5122.2163,5224.0693,4.028343,3.8712008
COc1ccc(C=Cc2cc(C=Cc3ccc(OC)cc3)nc(C=Cc3ccccc3)n2)cc1,ClCCl,348.9333,423.34747,0.26564837,6625.3955,4321.3115,4.5937276,-2.0791106
CN(C)c1ccc(-c2ccc3c(=O)c(O)coc3c2)cc1,CCCCCCC,339.95038,412.9442,0.27667722,5904.6733,3406.0916,4.141742,0.12153864
CC[n+]1ccc(C=Cc2ccc3ccc4cccc5ccc2c3c45)cc1,C1CCOC1,447.07227,585.0619,0.16608152,5221.4624,3239.3618,4.2007103,5.529382
CC1(C)c2ccccc2N(c2ccc(-c3n[n+]4c(o3)-c3ccccc3O[B-]4(F)F)cc2)c2ccccc21,CN(C)C=O,364.46786,539.2931,0.22157523,5662.936,3867.1802,4.0771956,10.309122
Oc1cc(N(c2ccccc2)c2ccccc2)ccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1,Cc1ccccc1,365.44666,400.27588,0.7956437,2948.667,3088.5835,4.733616,2.0410743
COc1ccc(-c2cc3c(o2)=CC2=C(C(F)(F)F)c4cc5oc(-c6ccc(OC)cc6)cc5n4[B-](F)(F)[N+]=32)cc1,CC#N,692.8839,730.8755,0.49432576,1056.4199,903.8567,5.200883,4.2844744
COC(=O)C(Cc1ccc2oc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)nc2c1)NC(=O)OC(C)(C)C,NC=O,338.08618,407.3288,0.60120267,3835.525,4211.433,4.211413,4.672662
COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc4c(c3)C(=O)c3ccccc3C4=O)cc2)cc1,CCOCC,454.12555,664.1201,0.12339984,5172.8438,3096.9827,3.8584015,4.838188
O=c1c2ccccc2sc2ccc(-n3c4ccccc4c4ccccc43)cc12,ClCCl,389.2316,467.2044,0.10770473,3370.066,3097.6084,4.1277847,3.195189
c1ccc(-c2nc3ccccc3nc2-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc1,CN(C)C=O,352.74057,481.17264,0.077320606,7401.24,3743.585,3.9963028,3.2315872
CC(C)[Si](C#Cc1c2ccccc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2nc3c4ccccc4c(=O)c4ccccc4c3nc12)(C(C)C)C(C)C,CC(C)[Si](C#Cc1c2ccccc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2nc3c4ccccc4c(=O)c4ccccc4c3nc12)(C(C)C)C(C)C,519.0987,553.75793,0.1696961,3142.5703,2343.7249,4.0684505,12.240959
COC(=O)C1=C(C(=O)OC)C2(c3ccccc3-c3c(C(=O)OC)cccc32)C(c2ccc(Cl)cc2)C=C2c3cc(OC)c(OC)cc3CCN21,ClCCl,323.05438,450.10922,0.061667353,5915.0127,4932.257,4.07837,3.336582
Cc1ccc(C2=[N+]3C(=Cc4ccc(C)n4[B-]3(F)F)c3ccccc32)[nH]1,CC#N,591.69666,613.16064,0.7277467,1176.8457,1063.9512,4.697658,6.8413773
CCCCCCCCN1c2ccc(C#Cc3ccc(OC)cc3)cc2Sc2cc(C=O)ccc21,C1CCOC1,369.42084,504.67966,0.48983353,4644.5747,2746.3975,4.141373,9.118452
CCCCc1cc2cccc[n+]2[b-]2ccc(-c3cc[b-]4c(c3)c(CCCC)cc3cccc[n+]43)cc21,C1CCCCC1,469.21677,544.4055,0.06368539,3024.4214,2516.0906,4.3941984,3.4280813
FC(F)(F)c1ccc(C=Cc2ccc(-c3nnc(-c4ccc(-c5cc6ccccc6s5)cc4)o3)cc2)cc1,CO,331.07336,408.03104,0.28797185,6180.1045,4289.4126,4.6325555,6.125563
CC(C)(C)NC1=C2C=CC=[N+]2[B-](F)(F)n2cccc21,OCC(F)(F)F,406.9127,481.11014,0.19659361,3350.9917,4066.755,4.424653,1.4213948
COc1ccc(C2=C3C(C=Cc4cc(OC)c(OC)c(OC)c4)=C(C=O)C(C)=[N+]3[B-](F)(F)n3c(C=Cc4cc(OC)c(OC)c(OC)c4)c(C=O)c(C=Cc4cc(OC)c(OC)c(OC)c4)c32)cc1,ClCCl,600.458,668.17444,0.3076113,2329.965,2159.783,4.72778,4.953452
N#CC1=c2c3cccc4c(Br)ccc(c43)n2[B-](F)(F)[n+]2ccccc21,CCCCCC,511.9132,540.45746,0.66699386,2875.2852,2100.474,4.6148486,4.2715087
CCC1=C(C)C(=O)n2c1cc1[nH]c(C(=O)OC(C)(C)C)c(C)c1c2=O,CS(C)=O,402.3378,463.69293,0.6842854,4214.2617,3089.0476,4.272286,7.1158905
CN(C)c1ccc(-c2cc(-c3ccc(N(C)C)cc3)ncn2)cc1,ClCCl,357.61035,514.42163,0.5677097,5065.6484,3768.0356,4.696436,-1.3367839
Cc1cc(=O)oc2c1cc(Br)c1occ(C)c12,CCO,329.6466,420.57056,0.021400958,5566.1934,4607.502,3.5277348,-0.39435005
COc1ccc2c3cccc4c(OC)ccc(c5cccc1c52)c43,ClCCl,467.61755,480.59143,0.8610044,2290.5986,1589.7335,4.5122957,6.190101
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1,BrCBr,767.9695,689.34814,0.13137285,1116.1824,-521.8706,3.9458501,19.205898
CCN(CC)c1ccc2c(c1)oc(=O)c1cc3cnn(-c4ccccc4)c3nc12,CCN(CC)c1ccc2c(c1)oc(=O)c1cc3cnn(-c4ccccc4)c3nc12,390.91525,494.28412,0.347683,8402.8,3465.4329,4.095279,10.68754
NNC(=O)NNN1C(=O)c2cc(S(=O)(=O)[O-])cc3c(N)c(S(=O)(=O)[O-])cc(c23)C1=O,CC#N,392.10178,444.98236,0.29387107,3588.6426,3436.53,3.9233077,5.044729
N#Cc1ccc2cc(-c3nn(C4CC(O)C(CO)O4)c4ncnc(N)c34)ccc2c1,CC#N,321.62732,400.81165,0.14167753,5141.087,4851.0933,4.057824,10.855876
COc1ccc(N(c2ccc(OC)cc2)c2ccc3ccc4c(B(c5c(C)cc(C)cc5C)c5c(C)cc(C)cc5C)ccc5ccc2c3c54)cc1,CCCCCC,449.9921,510.70197,0.50428486,3255.8113,2231.4832,4.231126,5.822297
COC(=O)c1cc(=O)n(C)c2cc(-c3ccc4c(c3)OCO4)sc12,ClCCl,393.29147,464.87033,0.73506343,4269.931,3457.6199,4.131731,6.919398
N#Cc1ccc(NN=Cc2ccc3ccccc3c2O)cc1,CO,367.71646,451.79904,0.021495849,4535.3037,4320.717,4.475732,1.5315342
c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)nc2-n2c3ccccc3c3ccccc32)nn1,Cc1ccccc1,343.11673,411.7072,0.0975104,5118.702,4055.1758,4.366568,0.7528324
COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc4c(c3)C(=O)c3ccccc3C4=O)cc2)cc1,ClC(Cl)(Cl)Cl,459.5105,605.5646,0.20119825,4799.213,3068.7815,3.929748,9.937914
CC(C)(C)C=CC1=[N+]2C(=C(c3c4ccccc4cc4ccccc34)c3ccc(C=CC(C)(C)C)n3[B-]2(F)F)C=C1,ClC(Cl)Cl,598.4848,607.381,0.73331785,446.8506,687.6692,4.980156,4.4663706
O=C1C=CC2=Cc3ccccc3B(O)N12,CS(C)=O,370.4499,425.51175,0.65206707,3477.9438,3435.4434,4.2174387,4.7769837
CN1C(=Cc2c([S-])c(=O)c2=O)C(C)(C)c2ccccc21,CCO,440.00714,487.6873,0.07127592,2376.6523,2468.3682,4.5426326,1.629199
CCC1(CC)c2cc(C=C(C#N)C#N)ccc2-c2ccc(N(C)C)cc21,CCOCC,459.32562,577.4935,0.45711666,3975.273,3032.704,4.536273,1.5570025
CC(=O)c1ccc(N=Nc2ccc(Nc3ccccc3)cc2)cc1,CO,431.92645,556.8288,-0.14945468,5438.9653,3112.9363,4.5370107,-1.077189
CC(C)(C)c1ccc(-c2nc3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc4c3n2-c2ccc(C(C)(C)C)cc2)cc1,CN(C)C=O,326.4768,395.11456,0.56352276,7223.66,3075.1897,4.520261,2.4333625
CN(C)c1ccc(C=CC=CC=Cc2ccc(C#N)cc2)cc1,C1CCOC1,415.53574,586.7496,0.3141175,4689.3716,3761.6514,4.5696263,1.126348
Clc1nc(Nc2ccccc2)nc(Nc2ccc3c4cccc5cccc(c6cccc2c63)c54)n1,C1COCCO1,440.267,494.7097,0.35690072,3351.0073,2503.3137,4.4686203,4.481512
O=S(=O)(c1cccc(-n2c3ccccc3c3ccccc32)c1)c1cccc(-n2c3ccccc3c3ccccc32)c1,c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1,317.99374,408.24872,0.340084,5924.387,4050.9114,4.0907764,4.498274
OCC1OC(Cc2cc(O)cc(C=Cc3ccc(O)c(O)c3)c2)C(O)C(O)C1O,CO,299.44595,378.99017,0.04017648,6690.2847,4134.332,4.45754,12.505274
Cc1cc(C)c(B(c2c(C)cc(C)cc2C)N2c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc32)c(C)c1,ClCCl,393.49753,553.2333,0.92212945,3933.75,2975.6926,4.289285,35.454235
CCN(CC)c1ccc2nc3ccc(=[N+](CC)CC)cc-3oc2c1,CS(C)=O,633.5623,660.62,0.48904437,1119.9231,581.7041,5.040248,2.8028784
CCN(CC)c1ccc(N=Nc2nc3ccc(Br)cc3s2)cc1,ClCCl,523.3944,569.39856,0.18168989,3255.757,1593.8164,4.6587296,3.7519796
CCN(CC)c1ccc2c(c1)oc(=O)c1c(C)nc3c(cnn3-c3ccccc3)c12,ClCCl,393.85254,432.8656,0.83799195,2334.8176,2316.5918,4.573125,6.9860144
c1ccc(-c2nn(-c3ccccc3)c3nc4ccccc4cc23)cc1,C1CCOC1,404.4973,454.22842,0.7606337,3006.2024,2644.0708,3.6735961,17.336605
CC1(C)C(=CC=CC=CC=CC2=[N+](CS(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)N(CS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21,O,719.9468,776.2012,0.38730812,1073.0588,1323.1162,5.3488984,1.3022013
O=Cc1cc(O)c(C=O)cc1O,CNC=O,377.84653,487.51782,0.118891805,4216.9707,4098.412,3.3692946,4.9876623
CCCCCCOc1ccc(C#Cc2ccc(C#CC#Cc3ccc(C#Cc4ccc(OCCCCCC)c(OCCCCCC)c4)c4nsnc34)c3nsnc23)cc1OCCCCCC,ClCCCl,448.78128,581.87994,0.32174823,4432.29,3913.14,4.1777363,2.6642118
COC(=O)c1ccccc1C#Cc1ccccc1NC(C)=O,ClCCl,306.14883,366.5006,0.14875878,5704.2085,4433.8936,4.41111,0.6729493
C1=C(c2ccccc2)C(c2ccccc2)=CC1c1ccccc1,CO,275.6576,346.32718,0.024263382,8263.201,4594.0693,3.8769586,1.0843458
CN(C)c1ccc2cc(C3=[O+][B-](F)(F)OC(c4ccc(C#N)cc4)=C3)ccc2c1,ClC(Cl)Cl,501.02936,643.04865,0.6684348,3197.6294,2661.5408,4.864988,3.1345592
CN1c2ccc(C(=O)c3ccccc3)cc2Sc2cc(C(=O)c3ccccc3)ccc21,ClC(Cl)Cl,389.20145,536.45526,0.34069332,4031.1685,2464.3901,3.7177343,9.6517105
CCc1ccc(C=Cc2ccc(-c3nnc(-c4ccc(-c5cc6ccccc6s5)cc4)o3)cc2)cc1,CO,334.74173,412.01837,0.29761133,6047.349,4338.422,4.6909676,0.42414808
Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc4c(c3)C(=O)c3ccccc3C4=O)cc2)cc1,CCOC(C)=O,452.3148,681.0908,0.093987614,5033.639,2956.2441,3.8705819,6.1086864
CC(=NNc1ccc(C#N)cc1)c1cccc(C(C)=NNc2ccc(C#N)cc2)c1,CC#N,389.97638,495.16312,0.13916758,4036.162,2688.9563,4.727554,0.16251326
Cc1ccc(N2C(c3ccccc3[NH-])=[NH+]C(c3ccccc3)C2c2ccccc2)cc1,ClCCl,364.0442,478.83035,-0.0050830245,4552.526,4253.7534,4.1130714,3.7184608
CCCCCCCCC1(CCCCCCCC)c2cc(C#CC#Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc2-c2ccc(C=O)cc21,C1COCCO1,366.7685,466.76123,0.6724264,8743.361,3415.4453,4.713082,-0.547904
CCCCN(CCCC)c1ccc(C#Cc2cc(C#Cc3ccc(N(CCCC)CCCC)cc3)c(C#Cc3ccc(C(F)(F)F)cc3)cc2C#Cc2ccc(C(F)(F)F)cc2)cc1,ClCCl,446.11987,535.69006,0.3907732,4660.8076,2201.373,4.6425424,5.6074576
CCN(CC)c1ccc(C=NC2CCCCC2N=Cc2ccc(N(CC)CC)cc2O)c(O)c1,CCN(CC)c1ccc(C=NC2CCCCC2N=Cc2ccc(N(CC)CC)cc2O)c(O)c1,386.58484,473.46735,0.09703624,4301.0195,3418.7036,4.3561864,12.405012
CCN(CC)c1ccc2c(C#N)c(C=C(C#N)c3nc4ccccc4o3)c(=O)oc2c1,C1COCCO1,576.05237,646.71686,0.14196946,3551.7236,1607.3761,4.260709,4.322637
N#CC(=Cc1ccc(N(c2ccc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)c2ccc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1)c1ccccc1,N#CC(=Cc1ccc(N(c2ccc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)c2ccc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1)c1ccccc1,451.36783,542.4001,0.33613223,5239.361,2410.5723,4.8609953,2.6104617
CN(C)c1c2ccccc2cc2ccccc12,C1CCOC1,347.02267,396.36282,0.066726655,4806.498,4178.8574,4.186097,5.028637
CN(C)c1c2ccccc2cc2ccccc12,CN(C)C=O,341.36905,392.35373,0.0744206,5440.532,4274.557,4.1755824,6.0987225
C(=Cc1ccnc2ccccc12)c1c2ccccc2cc2ccccc12,CC1CCCCC1,405.4419,494.7778,0.38134313,4382.841,3152.316,4.3949122,4.417365
N#CC1=CC(C=Cc2ccccc2)=CC(C#N)=P1(c1ccccc1)c1ccccc1,N#CC1=CC(C=Cc2ccccc2)=CC(C#N)=P1(c1ccccc1)c1ccccc1,492.6539,572.3717,0.18260914,3900.745,1727.8032,4.228461,2.8183837
COc1ccc(-c2cc3c4c(c2)CCc2cc(-c5ccc(OC)cc5)cc(c2-4)CC3)cc1,COc1ccc(-c2cc3c4c(c2)CCc2cc(-c5ccc(OC)cc5)cc(c2-4)CC3)cc1,332.7633,414.92026,0.61336994,4658.1807,3888.6797,4.715506,0.6851759
N#Cc1cccc2cc[nH]c12,CC#N,308.05896,373.52213,0.09658161,4476.133,5395.9844,3.9608185,3.3184793
N#Cc1cccc2c(N)c(-c3nn(C4CC(O)C(CO)O4)c4ncnc(N)c34)ccc12,CS(C)=O,369.0725,491.60904,0.18216991,4819.008,3948.7976,4.015213,9.369776
CCCCC(CC)Cn1c2cc(C#N)c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c(C#N)cc21,Cc1ccccc1,414.03186,481.8026,0.6057172,4902.956,2768.0098,4.1584034,6.6142
Cc1ccc(-c2ccc(-c3ccc(-c4ccc(C)cc4)cc3C(=C(c3ccccc3)c3cc(-c4ccc(C)cc4)ccc3-c3ccc(-c4ccc(C)cc4)cc3)c3ccccc3)cc2)cc1,C1CCOC1,300.92093,478.33423,0.29165417,5195.336,4148.296,4.848253,11.010568
COc1nc(Nc2ccc3ccc4cccc5ccc2c3c45)nc(OC)n1,CCCCOCCCC,344.23248,395.66046,0.32356355,4154.159,1278.4257,4.2356076,21.82894
c1ccc2nc3cccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c3cc2c1,CCOC(C)=O,364.81958,438.8112,0.24820842,4052.3142,3646.8423,4.2393794,4.0030375
COc1ccc(C=Nc2cc(C(C)C)c(O)cc2C)cc1,CN(C)C=O,337.10617,403.84616,0.026753694,5913.4766,3878.118,4.202331,5.360691
Cc1ccc(C2CC(O)(c3ccccn3)CC(O)(c3ccccn3)C2C(=O)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1,CCOC(C)=O,364.90674,498.03247,0.33830687,4116.8604,3420.1416,4.451771,6.9423532
CC(=O)Nc1ccc(C2=CC(=Cc3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1,C1COCCO1,406.44916,524.6503,0.32840055,5121.453,3552.851,4.341785,2.705062
CCC1(CC)c2cc(-c3ccc4c(c3)C(CC)(CC)c3cc(C(C)(C)C)ccc3-4)ccc2-c2ccc(-c3ccc4c(c3)C(CC)(CC)c3cc(C(C)(C)C)ccc3-4)cc21,CCCCCCCCCC,363.81506,387.41272,1.1174076,4106.6035,2456.643,5.165653,-0.6337657
c1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1,CC#N,365.41028,418.6962,0.10005374,5636.5625,3444.062,3.581277,6.0057964
Nc1ccc2cn[nH]c2c1,CO,305.06046,395.6903,0.31557563,5570.6807,3256.5828,3.8553126,6.3012023
Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc4c(c3)C(=O)c3ccccc3C4=O)cc2)cc1,CCCCCC,443.63684,566.2028,0.16163954,4595.107,3023.0588,3.8138227,5.860031
COc1ccc(C2=[N+]3C(=Nc4c(-c5ccccc5)cc(-c5ccc(OC)cc5)n4[B-]3(F)F)C(c3ccccc3)=C2)cc1,ClCCl,682.85803,706.407,0.2728746,1273.0251,581.167,4.8526835,2.7995715
Cc1ccc(-c2ccc(C=Cc3cccn3C)cn2)nc1,C1COCCO1,374.74857,460.25055,0.334373,4924.38,3650.3625,4.5049653,2.9100022
CN(C)c1ccc(C2=CC3=C(c4ccc(C#N)cc4)C4c5ccccc5C3(S2)c2ccccc24)cc1,CCCCCC,430.24103,512.24994,0.72642875,4077.2612,2631.7976,4.1482735,6.268656
CCn1c2ccccc2c2cc(C#Cc3cc(C#Cc4ccc5c(c4)c4ccccc4n5CC)nc(S(C)(=O)=O)n3)ccc21,ClCCl,413.92624,496.52618,0.75513756,4044.0854,3410.12,4.4626145,3.6735568
CC(C)(C)NC1=C2C=CC=[N+]2[B-](F)(F)n2cccc21,CC(C)=O,411.74292,473.98578,0.31206137,2565.3618,3468.717,4.4058833,3.2854614
O=S1c2ccccc2-c2cc(-c3c4ccccc4cc4ccccc34)ccc21,ClCCl,374.24496,484.22116,0.16007602,4489.898,4432.448,3.9265392,9.082059
O=C1NC(=O)C(=Cc2ccccc2O)S1,OCC(O)CO,338.4822,449.8935,0.23389317,5930.68,7173.26,4.253272,4.86736
COC(=O)C1=C(C(=O)OC)C2(c3cc([N+](=O)[O-])ccc3-c3ccc([N+](=O)[O-])cc32)C2(C=Cc3ccccc3)c3cc(OC)c(OC)cc3CCN12,ClCCl,346.2776,525.5295,-0.091118634,6702.2207,5448.242,4.2082148,3.2766743
CCCCN1c2ccccc2Sc2cc(C=CC3=Nc4ccc5ccccc5c4C3(C)C)ccc21,ClCCl,422.9036,599.45593,0.15895475,5184.7324,3100.7493,4.216712,4.277387
C(=Cc1ncc2ccccc2n1)c1ccc(N2CCCCC2)cc1,C1CCCCC1,379.7081,462.40063,0.24644005,4372.749,3583.758,4.3997593,3.4683583
CN(C)c1ccc(C2=[N+]3C(=Nc4c5ccccc5c(-c5ccc(N(C)C)cc5)n4[B-]3(F)F)c3ccccc32)cc1,ClCCl,757.386,808.7086,-0.010516971,1524.3445,655.2683,5.082289,0.7599602
CC(=O)c1c(NC(CS)C(=O)O)c2ccc(N(C)C)cc2oc1=O,ClCCl,360.07,443.46988,-0.08815768,3926.9036,4697.577,4.3469415,1.3283706
CCCCN1C(=O)c2cc(Oc3ccc(C(C)(C)C)cc3)c3c4c(Oc5ccc(C(C)(C)C)cc5)cc5c(=O)[nH]c(=Cc6ccc7ccccc7n6)c6cc(Oc7ccc(C(C)(C)C)cc7)c(c7c(Oc8ccc(C(C)(C)C)cc8)cc(c2c37)C1=O)c4c56,Cc1ccccc1,612.27405,654.47296,0.42815238,2255.0833,1425.5564,4.768587,4.5272493
CCOC(=O)CSc1nc(-c2ccc(OC)cc2)c(C)c(C#N)c1C#N,c1ccccc1,361.6452,419.25693,0.036996216,3283.1216,3511.4106,4.015313,5.537188
CCCCCC(=O)c1ccc2c3c(sc2c1)-c1ccccc1P3(=O)c1ccccc1,ClCCl,340.8645,419.33673,0.52501744,6343.823,4170.98,4.330059,4.4083896
COc1ccc(C2=[N+]3C(=Nc4c(-c5ccc6ccccc6c5)c(Br)c(-c5ccc(OC)cc5)n4[B-]3(F)F)C(c3ccc4ccccc4c3)=C2Br)cc1,ClCCl,660.29675,713.48145,0.013608396,1627.2478,1178.918,4.7186303,2.5082116
COC(=O)C(Cc1ccc2oc(-c3ccc(N(C)C)cc3)nc2c1)NC(=O)OC(C)(C)C,CCC(C)CC,322.14615,350.7583,0.9242204,4573.5635,2940.4924,4.5058722,2.6154003
O=C(O)c1ccc2ccc3cccc4ccc1c2c34,CO,379.94284,399.17737,0.5862527,1665.4583,1195.608,4.2165294,16.859016
COC1(OC)C2(Cl)c3nc4ccc(-c5cccs5)cc4nc3C1(Cl)C1CC3C(CC12)C1(Cl)c2nc4ccc(-c5cccs5)cc4nc2C3(Cl)C1(OC)OC,CCOC(C)=O,360.15918,440.76938,0.30177033,3961.9263,3625.9465,3.9752417,8.711666
CN(C)c1ccc(C=Cc2cc[n+](C)c3ccccc23)cc1,O,509.53345,658.50256,-0.15751588,4609.7,2185.4636,4.3022466,-0.2278843
c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)c1ccccc1n2-c1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1,C1CCOC1,329.72052,379.10663,0.47088495,3914.8052,2917.3333,4.5947123,7.4652224
N#Cc1ccc(C=CC=Cc2ccccc2)cc1,C1CCOC1,343.9309,433.78143,0.07278997,4953.487,3967.2964,4.28982,0.45695114
Fc1nc(F)c(F)c(C=C2C(c3c(F)c(F)nc(F)c3F)=Cc3ccccc32)c1F,CC#N,319.72638,420.75922,0.1775585,6126.31,5755.7217,3.9713461,7.219393
O=C(O)c1ccccc1Nc1ccccc1,CO,341.58096,419.86588,0.062293828,3601.7822,4779.087,3.7418857,4.43331
COc1ccc2c(=O)c3c([nH]c2c1)-c1cc(Cl)ccc1NC3(C)C,Cc1ccccc1,407.01733,481.91132,0.32974288,4928.853,3072.9482,4.063254,6.7807546
N=c1oc2ccccc2cc1-c1ccc([N+](=O)[O-])cc1,ClC(Cl)Cl,326.20758,433.0927,-0.006685436,6950.624,5141.667,4.24837,0.09386921
c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)c4ccccc4n6-c4ccccc4)cc3)n2)cc1,C1CCOC1,376.3604,502.98563,0.5040837,3599.6768,3746.284,4.679891,8.683012
CCCCN1c2ccccc2Sc2cc(C=Cc3cc(=O)oc4ccc(C)cc34)ccc21,ClC(Cl)Cl,414.007,608.58606,0.43298316,5605.241,2641.0928,4.2692037,6.2035007
c1ccc(N(c2ccccc2)c2ccc(-c3ccc4c(c3)C3(c5cc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)ccc5O4)c4ccccc4-c4ccccc43)cc2)cc1,c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1,356.09537,395.22858,0.5361678,5206.268,3117.9302,4.507306,3.1887896
CC1=[N+]2C(=C(C3=CC4OCCOCCOCCOCCOC4C=C3)c3c4ccccc4c(C=Cc4ccc(N(C)C)cc4)n3[B-]2(F)F)c2ccccc21,CC#N,670.7148,731.4507,0.18796754,1797.1116,1488.7867,4.803913,1.3999743
F[B-]1(F)OC(c2ccccc2)=Cc2cc(Cl)nc[n+]21,CCCCCC,371.37805,423.49707,0.15178923,3398.6587,3453.0066,4.511577,-0.060323715
Oc1cc(N(c2ccccc2)c2ccccc2)ccc1-c1nc2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc3c2[nH]1,ClCCl,368.4547,427.39273,0.80434793,5959.5566,3062.4663,4.786852,2.2976565
CCCCN1C(=O)c2cc(Br)c3c4c(Br)cc5c6c(cc(Br)c(c7c(Br)cc(c2c37)C1=O)c64)C(=O)N(CCCC)C5=O,ClC(Cl)Cl,504.8213,536.8571,0.610196,4431.1387,2018.0922,4.3376126,5.9323545
COC(=O)C(Cc1ccc2oc(-c3ccc(N(C)C)cc3)nc2c1)NC(=O)OC(C)(C)C,NC=O,354.659,426.24554,0.55014443,3996.1042,3984.2412,4.252608,4.888344
COCCOCCOCCOc1ccc(C=CC2=[N+]3C(=C(c4cc(OC)cc(OC)c4)c4c(C)c(I)c(C=Cc5ccc(OCCOCCOCCOC)cc5)n4[B-]3(F)F)C(C)=C2I)cc1,ClCCl,644.6389,678.5464,0.24422151,1453.0935,1292.8881,4.752349,3.046287
N#CC(=Cc1ccncc1)c1nc(-c2ccccc2)cs1,N#CC(=Cc1ccncc1)c1nc(-c2ccccc2)cs1,372.328,484.29083,0.07208842,4991.724,3081.5913,3.805485,5.9155216
O=C(O)CCCCCn1c2ccccc2c(=O)c2cc(Br)ccc21,O,413.85306,427.14615,0.45626628,2958.1943,2758.336,3.5903387,17.519106
Nc1cc(N)cc(-c2nc3ccccc3s2)c1,CO,345.54935,501.9509,-0.060911655,6753.5947,4045.8728,3.4542203,5.771637
Oc1ccc(N=Cc2ccccc2Oc2ccccc2)cc1,C1CCOC1,352.1762,411.7231,-0.0816561,5040.7217,4362.397,3.8052113,2.9595304
CCCN1C(=CC=CC=CC2=[N+](CCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21,O,616.2002,648.41534,0.22896016,1627.6345,1701.2991,5.1824613,-0.4927249
CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)=C2c2ccc(C(=O)O)cc2)N(CCCCS(=O)(=O)[O-])c2ccccc21,ClCCl,750.0299,764.5945,0.11147468,453.58325,531.4114,5.143712,3.428557
CCCCCC(=O)c1c2c(c(C(=O)CCCCC)c3c1OC1(CCCC1)O3)OC1(CCCC1)O2,CCO,427.1616,583.1126,0.48110718,4038.1646,3033.7817,3.4412549,14.808915
COc1ccc2c(c1)CCC1=C(C#Cc3ccc(Cl)cc3)O[B-](F)(F)[O+]=C12,ClCCl,438.2882,463.6299,0.6711906,3141.5835,2223.0444,4.5906563,2.2735271
C(C1=[NH+]c2cccc3cccc1c23)=c1[nH]c2cccc3cccc1c32,CO,527.75214,608.20776,0.053412586,3718.6162,2076.9263,4.4129663,6.1536317
CC1(C)c2ccccc2N(c2ccc(C(=O)C=C(O)c3ccc(N4c5ccccc5C(C)(C)c5ccccc54)cc3)cc2)c2ccccc21,c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1,421.28436,514.3675,0.6669097,5099.468,2977.4114,3.7072787,21.740128
O=C1c2ccc3c4c(Oc5ccccc5)cc5c6c(ccc(c7c(Oc8ccccc8)cc(c2c37)C(=O)N1c1ccc(O)cc1)c64)C(=O)N(c1ccc(O)cc1)C5=O,C1CCOC1,488.84573,534.9595,0.32617435,2682.7002,2305.2756,4.351608,5.0882087
CCN1C(=O)C(C2C(=O)c3c4ccccc4cc4cc5ccccc5c2c34)SC1=S,ClCCl,509.35046,585.1448,0.23067275,2918.4238,2201.4712,4.0894365,8.763312
CCCn1c(=O)c(C=Cc2nc3ccc(C)cc3n(CCC)c2=O)nc2ccc(C)cc21,C1COCCO1,448.07266,509.1605,0.16896519,4170.35,3103.0093,4.4134483,3.201217
C(=Cc1nc2ccccc2[nH]1)c1ccc(C=Cc2nc3ccccc3[nH]2)cc1,CC#N,366.69763,445.835,0.62799585,4685.5864,3960.8652,4.8289685,-0.63959455
CC[NH+](CC)c1ccc(-c2nc3c4ccccc4n(C)c3nc2-c2ccc(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)cc2)cc1,C1CCOC1,388.24286,477.03317,0.44642812,3825.4016,3209.0918,4.186009,7.865504
CN(C)c1ccc(C2=Nc3sc4cc(C(F)(F)F)ccc4[n+]3[B-](F)(F)O2)cc1,CN(C)c1ccc(C2=Nc3sc4cc(C(F)(F)F)ccc4[n+]3[B-](F)(F)O2)cc1,375.27747,494.05475,-0.019281536,5183.248,4954.0464,4.5752397,2.749755
CC1(C)c2ccccc2N(c2ccc(-c3n[n+]4c(o3)-c3ccccc3O[B-]4(F)F)cc2)c2ccccc21,CCOC(C)=O,364.24814,518.9766,0.3125318,5433.06,3818.8928,4.0559154,9.278603
CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(C#Cc2ccc(C=C(C#N)C#N)cc2)cc1,ClCCl,402.5199,538.6656,0.20679744,6338.447,4128.66,4.421676,2.5833216
F[B-]1(F)C2=C(C=c3c4cccc5cccc(c54)n31)c1cccc3ccc[n+]2c13,CS(C)=O,496.5317,551.8544,0.37057963,2871.5676,2464.2485,4.356284,0.7515273
Cn1c(=O)c(N=Nc2cc(S(=O)(=O)O)ccc2C(=O)O)c(O)c2ccccc21,CS(C)=O,420.55728,507.71704,0.08179,4922.901,3808.641,1.6986086,7.4762506
CC(=O)O[B-]1(OC(C)=O)OC(C=Cc2ccc(C)cc2)=CC(C=Cc2ccc(C)cc2)=[O+]1,CC(C)=O,429.0179,487.4731,0.6480007,3616.1794,2231.2603,4.5817165,3.8559241
COc1ccc(C2=C(c3ccc(OC)cc3)c3cccc4c5c(cc(c34)O2)=NC2C=C(Br)C(Br)=CC2N=5)cc1,ClCCl,507.1436,602.6771,0.33684638,3351.9583,2276.382,4.302464,4.7962027
CC1(C)c2ccccc2N(c2ccc(-c3nc(C#N)c(C#N)nc3-c3ccc(N4c5ccccc5C(C)(C)c5ccccc54)cc3)cc2)c2ccccc21,Cc1ccccc1,414.01224,594.8803,0.2636608,5495.5737,2908.8677,2.8443747,20.350521
CCCCCCCCC1(CCCCCCCC)c2cc(C#Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc2-c2ccc(C=O)cc21,CN(C)C=O,365.17828,511.4606,0.3678914,7598.211,4444.526,4.7794466,3.2657218
N#Cc1cccc(-c2pc3ccccc3s2)c1,CC#N,320.25455,420.0692,0.055402875,5831.3496,5202.4478,4.599305,0.24504662
O=c1c2cc(C#Cc3ccc(Cl)cc3)ccc2nc2ccc(C#Cc3ccc(Cl)cc3)cn12,ClCCl,370.77237,457.03882,0.38429746,5186.3096,3941.613,5.153696,0.7265301
CCCCN1C(=O)C(=CC=CC=CC=C2N(CCCC)c3ccccc3N2CCCC)C(=O)N(CCCC)C1=S,ClCCl,576.0078,652.93365,0.10528915,3315.1309,1145.3857,4.7699842,-0.13421059
O=S(=O)([O-])CCCC[n+]1c(C=Cc2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)sc2ccccc21,O=S(=O)([O-])CCCC[n+]1c(C=Cc2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)sc2ccccc21,497.54947,615.67084,0.34284934,4288.125,1518.5851,4.1517744,4.798076
CC[n+]1ccc2ccccc2c1C=Cc1c([O-])ccc2ccc(=O)oc12,O,563.22894,633.0626,0.005732,3677.6162,1919.7019,4.4548345,4.0756416
N#Cc1c(-c2cccs2)cc(-c2ccc3c(c2)Cc2ccccc2-3)[nH]c1=O,CC#N,394.4604,461.3738,0.38151622,4473.1187,3377.582,3.9798882,4.7868233
F[B-]1(F)n2c(nc(-c3ccccc3)c2-c2ccccc2)-c2cccc[n+]21,C1COCCO1,413.4817,527.5894,0.19374709,4504.233,3618.6313,4.321557,0.4042225
Cc1csc2[n+]1[B-](F)(F)n1c(c3cccc4cccc1c43)=N2,C1CCOC1,443.40778,489.06,0.9740146,4849.329,3292.8342,4.406137,6.741363
O=S1(=O)c2ccccc2Oc2cc(N3c4ccccc4C4(c5ccccc53)c3ccccc3N(c3ccc5c(c3)Oc3ccccc3S5(=O)=O)c3ccccc34)ccc21,Cc1ccccc1,360.49994,477.9945,0.48953685,4702.0894,3684.5176,4.030464,13.6863
CCOC(=O)c1ccccc1-c1c2ccc(=[N+](CC)CC)cc-2oc2c1c(=O)oc1cc(N(CC)CC)ccc12,CCO,587.1683,633.45557,0.20606656,1530.2468,1347.6277,4.796762,2.74224
COC(=O)c1ccc(C=C2C=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1,C1COCCO1,424.33432,534.5277,0.24132861,5262.4062,3641.521,4.2300267,1.3951077
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1,OCc1ccco1,526.72327,625.13184,-0.23717517,3495.2625,739.52026,4.2795434,5.081653
O=P1(c2ccccc2)C(c2ccc(N(c3ccccc3)c3ccccc3)cc2)=Cc2cc3ccccc3cc21,ClCCl,418.53754,533.4963,0.6225459,4396.6836,3383.639,4.2462854,6.966698
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1,C=C(Cl)Cl,804.26215,701.3065,0.1877212,848.0625,-215.93896,3.9809604,20.056288
Oc1cccc(N=Cc2ccccc2Oc2ccccc2)c1,CCOC(C)=O,323.99112,386.4002,-0.13100284,5938.7227,5322.797,3.6242912,-0.39174175
CN(C)CCN(Cc1c2ccccc2cc2ccccc12)c1ccc([N+](=O)[O-])cn1,C1CCCCC1,368.8386,386.36584,-0.018635035,3094.5571,2651.6423,4.4986606,11.812377
COc1ccc(C(=Cc2ccc(C#N)cc2)c2ccc(OC)cc2)cc1,COc1ccc(C(=Cc2ccc(C#N)cc2)c2ccc(OC)cc2)cc1,365.4289,496.05096,0.15784074,4209.4053,4369.741,3.3213425,-2.3309789
CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3c([o+]c2c1)C(=Cc1nc(-c2ccccc2)n2ccccc12)CCC3,ClCCl,690.9729,736.01154,0.19410786,716.1846,663.0491,6.174949,3.655455
C1=C(c2ccccc2)C(c2ccccc2)=CC1c1ccccc1,CCOC(C)=O,259.90173,341.8019,0.011009574,8329.479,4766.392,4.0629134,4.296008
C(=Cc1cnccn1)c1ccc(N(c2ccccc2)c2ccccc2)cc1,CS(C)=O,393.6605,529.61444,0.5177088,5216.058,3732.5696,4.583702,6.31954
c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccc(-c6ccc7oc8ccccc8c7c6)cc5c5cc(-c6ccc7oc8ccccc8c7c6)ccc54)cc3)n2)cc1,Cc1ccccc1,354.79724,439.63644,0.65781134,4953.089,3343.6665,4.5059834,7.677884
CCCCC(CC)Cn1c2cc(C#N)ccc2c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c(C#N)cc21,C1CCCCC1,396.61057,444.2574,0.51007867,4471.6484,2684.0093,4.1494093,6.7026615
COC(=O)c1ccc(-c2ccc(-c3nnc(-c4ccc(-c5nnc(-c6ccc(-c7ccc(C(=O)OC)cc7)s6)o5)cc4)o3)s2)cc1,CCO,315.9437,396.74146,0.63998795,6419.167,5622.6943,3.9961348,4.301786
FC(F)(F)c1ccc(C=Cc2ccc(-c3nnc(-c4ccc(-c5cc6ccccc6s5)cc4)o3)cc2)cc1,CC#N,333.10672,405.4853,0.38878214,5987.496,4136.784,4.6315784,8.557177
CCC1(CC)c2cc(C=Cc3cc(Br)c(C=Cc4ccc5c(c4)C(CC)(CC)c4cc(N6c7ccccc7Sc7ccccc76)ccc4-5)cc3Br)ccc2-c2ccc(N3c4ccccc4Sc4ccccc43)cc21,ClCCl,413.38562,525.9534,0.19624439,5751.9927,4068.2563,4.544815,1.6526079
CC[N+]1=C(C=CC=CC=CC=C2N(CCCCCC(=O)O)c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21,CO,698.05396,744.0288,0.46009535,598.2031,1426.6041,5.194016,1.3451219
COc1ccc2cc(C3=[N+]4C(=Nc5c(-c6ccccc6)cc(-c6ccc7cc(OC)ccc7c6)n5[B-]4(F)F)C(c4ccccc4)=C3Br)ccc2c1,ClC(Cl)Cl,690.2318,731.6288,0.179773,1483.8762,988.14966,4.95449,2.396153
Brc1ccc(Nc2ccc3ccccc3n2)cc1,CCOC(C)=O,344.29517,433.29736,0.014423966,3956.2695,4587.356,4.0263042,4.653315
Cc1cc(C)c(C2=C3C=CC(c4ccccc4O)=[N+]3[B-]3(c4ccccc4)Oc4ccccc4-c4ccc2n43)c(C)c1,ClC(Cl)Cl,604.4844,639.1569,0.584748,1357.853,1099.8756,4.801037,4.686898
CCN(CC)C(C)=Nc1ccc2c3c(cccc13)C(=O)c1ccccc1-2,CO,464.117,644.2427,0.25254267,5356.9355,2538.0498,3.974996,5.951065
CCN(CC)c1ccc(-c2nc3c(c4c2-c2ccccc2CC4)-c2ccccc2CC3)cc1,CS(C)=O,354.28647,459.6982,0.2488885,5928.2197,3137.851,4.260046,0.08367443
CN(C)c1ccc(C2=C(c3ccccc3)c3oc4ccccc4[n+]3[B-](F)(F)O2)cc1,CN(C)c1ccc(C2=C(c3ccccc3)c3oc4ccccc4[n+]3[B-](F)(F)O2)cc1,400.10138,508.9836,-0.010805726,6235.657,4030.6233,4.3049235,0.80261946
CCN1C(=CC2=C([O-])C(=CC3=[N+](CC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21,ClC(Cl)Cl,640.21826,648.8821,0.20287849,684.05615,937.10986,5.3290024,1.0609212
COc1ccc(C=CC2=CC(C=Cc3ccc(OC)cc3)=[O+][B-](OC(C)=O)(OC(C)=O)O2)cc1,CC#N,442.31058,513.2423,0.65659523,3560.469,2354.1543,4.6112657,5.0848083
CN1CCN(c2ccc3c4c(cccc24)C(=O)c2ccccc2-3)CC1,C1COCCO1,448.73843,587.86975,0.37537763,6043.5215,2366.3752,4.0406837,8.485918
CC1(C)c2ccccc2N(c2ccc(-c3nc4cccc5c4n3-c3ccccc3C5(C)C)cc2)c2ccccc21,C1CCOC1,330.86786,500.2326,0.39914346,5835.8936,4168.209,4.0797324,10.229819
COc1ccc(-n2nc(C#N)c(NC3CCCCC3)n2)cc1,CCO,326.27396,395.52728,0.66690457,4386.2197,3704.8142,4.2373357,7.9944215
CCOC(=O)c1[nH]c(C)c(C=CC2=[N+]3C(=C(c4cc(OC)cc(OC)c4)c4c(C)c(I)c(C=Cc5c(C)[nH]c(C(=O)OCC)c5C)n4[B-]3(F)F)C(C)=C2I)c1C,ClCCl,668.2691,702.99274,0.17960513,1074.6604,1221.5371,4.792122,2.4414954
CCCCCCCCN1C(=O)C2=C(c3ccc(C(=C(c4ccccc4)c4ccccc4)c4ccccc4)cc3)N(CCCCCCCC)C(=O)C2=C1c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1,CCCCCCCCN1C(=O)C2=C(c3ccc(C(=C(c4ccccc4)c4ccccc4)c4ccccc4)cc3)N(CCCCCCCC)C(=O)C2=C1c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1,477.87598,580.67346,0.22648051,5235.7534,2333.834,4.5376067,8.658904
Nc1c(-c2nn(C3CC(O)C(CO)O3)c3ncnc(N)c23)ccc2ccccc12,CS(C)=O,350.2911,446.37216,0.07058123,5105.594,3927.0664,3.9259772,8.924237
CCCn1c2cccc3oc4cccc5c4[c+](c32)c2c1cccc2n5CCC,ClCCl,551.8341,586.3557,0.57960236,2031.2288,1288.4276,4.118476,13.139467
COc1ccc2[nH]cc(C=CC3=[NH+]c4cccc5cccc3c45)c2c1,CO,520.27136,636.65967,0.047850758,4470.8267,2283.7913,4.2313533,3.193043
c1ccc(C(=C(c2ccccc2)c2cc(-c3ccccc3)ccc2-c2ccccc2)c2cc(-c3ccccc3)ccc2-c2ccccc2)cc1,C1CCOC1,295.49066,458.87454,0.18831061,7141.909,4544.4272,4.4668775,12.463157
CC(C)[Si]1(C(C)C)c2cc(C=O)ccc2-c2ccc(N(C)C)cc21,CC(C)[Si]1(C(C)C)c2cc(C=O)ccc2-c2ccc(N(C)C)cc21,378.4214,473.51392,0.29038042,5763.959,3640.082,4.336398,5.708195
COc1ccc(N(c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)cc1,Cc1ccccc1,384.59097,467.1532,0.0789457,5320.2075,3255.3591,4.6381645,-0.25662327
COc1ccc(OC)c(C=O)c1,ClC(Cl)Cl,336.04825,421.02612,0.027145505,5003.34,4135.211,3.2104158,3.950701
O=C(C=Cc1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O,CC#N,314.53793,395.27957,-0.011305302,7239.717,4795.437,4.2515216,-3.4006362
OCCSc1cccc2[n+]1[B-](F)(F)n1c(c3cccc4cccc1c43)=N2,C1CCOC1,466.48468,500.89972,0.9645664,4346.6836,2985.0623,4.516597,5.7799063
Fc1cc(-c2ccc(-c3nc4cc(Br)ccc4[nH]3)cc2)ccc1-c1ccc(-c2nc3cc(Br)ccc3[nH]2)cc1,CN(C)C=O,353.28812,432.11285,0.47349676,5337.907,3904.8914,4.6131735,3.8819017
CN(C)c1ccc(C=Cc2cc(C=Cc3ccc(N(C)C)cc3)nc(C=Cc3ccccc3)n2)cc1,CCCCCCC,374.5625,433.42468,0.28368402,5529.7827,3363.4702,4.5570474,-1.3281846
CN(C)c1ccc(C=C2CCC(=Cc3ccc(C#N)cc3)C2=O)cc1,CCOCC,445.874,584.8785,0.117132336,4953.0938,2730.4514,4.464278,2.1889057
COc1ccc(C2=C(c3ccc(OC)cc3)[Si](c3ccccc3)(c3ccccc3)c3ccccc32)cc1,COc1ccc(C2=C(c3ccc(OC)cc3)[Si](c3ccccc3)(c3ccccc3)c3ccccc32)cc1,337.6027,440.10748,0.41590852,7096.634,4203.971,4.1418223,-0.40802383
F[B-]1(F)n2cccc2C=C2C=CC=[N+]21,CCO,490.127,497.22803,0.9283777,1269.9836,1164.3948,4.6407585,5.549043
O=S1(=O)C(c2cccs2)=C(c2cccs2)c2ccccc21,O=S1(=O)C(c2cccs2)=C(c2cccs2)c2ccccc21,400.53903,517.3093,0.16012178,4986.7427,2783.664,4.1501856,5.851753
COCCOCCOCCOCCOc1ccc(OCCOCCOCCOCCOC)c(C=O)c1,CCCCO,354.23907,460.76224,0.18400675,5014.1074,3526.175,3.786797,4.5402527
CCCCCCCCCCCCOc1cc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)c3ccccc3-4)cc2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC,C1CCOC1,396.63214,557.70795,0.14689586,5099.686,3513.5186,4.1074467,0.6315732
C[Si]1(C)c2ccc(-c3ccccc3)cc2C=Cc2cc(-c3ccccc3)ccc21,ClCCl,323.00616,380.70572,0.408028,5970.7085,3575.688,4.6590686,5.2708364
CC1=C(C#Cc2ccccc2)C(C)=[N+]2C1=C(c1ccccc1)c1c(C)c(C#Cc3ccccc3)c(C)n1[B-]2(F)F,C1CCOC1,563.6996,585.6528,0.85618436,984.5249,1120.1823,4.8955636,3.910396
F[B-]1(F)n2c(-c3ccccc3)cnc2-c2cccc[n+]21,CCCCCC,386.07404,479.006,0.351912,4693.1904,3963.6187,4.215809,1.9874792
CN(C)CCN(Cc1c2ccccc2cc2ccccc12)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],C1CCOC1,363.18906,383.71216,0.01818645,4196.568,2648.152,4.3847833,13.185087
c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cc3ccc(-c4ccc5cc(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)oc5c4)cc3o2)cc1,ClC(Cl)Cl,351.86185,419.14813,0.8982256,4983.4487,3631.778,4.649722,7.035399
COc1cc(C=C2SC(=O)NC2=O)cc(OC)c1O,C1CCCCC1,338.02356,399.11398,0.039957076,4343.1694,5233.7197,4.2653036,0.89645195
NNC(=O)NNN1C(=O)c2cc(S(=O)(=O)[O-])cc3c(N)c(S(=O)(=O)[O-])cc(c23)C1=O,CS(C)=O,407.33664,462.6292,0.272344,3429.7456,3136.8113,3.8131196,5.2578363
CCN(CC)c1ccc(N=Nc2cc3c(=O)[nH][nH]c(=O)c3cc2[N+](=O)[O-])c(NC(C)=O)c1,CC(=O)O,513.2842,587.1509,0.19013858,3724.6265,2528.5352,4.4021935,1.9387865
c1ccc(-c2ccc(-c3ccccc3)cc2)cc1,C1CCOC1,288.89313,359.35815,0.38859427,5756.996,3651.4138,4.5936484,4.7413616
COc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc2c(c1)-c1cc(-n3c4ccc(OC)cc4c4cc(OC)ccc43)ccc1P2(=O)c1ccccc1,c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1,341.76718,441.82086,0.82837313,5924.663,3625.2039,3.5848446,19.414972
CC(C)(C)c1ccc(-c2c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c(C#N)c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c(-c3ccc(C(C)(C)C)cc3)c2-c2ccc(C(C)(C)C)cc2)cc1,C1CCOC1,335.8413,418.47772,0.22547448,4851.1016,3797.317,4.688383,3.610562
CN(C)c1ccc(C2=Nc3sc4cc(Cl)ccc4[n+]3[B-](F)(F)O2)cc1,CC#N,419.3851,485.054,0.32658952,2696.3257,2587.2048,4.784162,4.8434396
CC(C)[Si](C#Cc1c2ccccc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2nc3c(ccc4cc5ccccc5cc43)nc12)(C(C)C)C(C)C,CCCCCC,582.9407,592.37,0.38951707,1856.8828,926.9238,4.2949247,8.844528
c1ccc(-c2nc(-c3c[nH]c4ccccc34)n3ccccc23)cc1,CC#N,346.17596,500.11716,0.10289,7083.085,4003.7668,3.8184657,6.086792
N#CC=Cc1ccc2ccc3cccc4ccc1c2c34,CC(C)=O,382.24713,437.13345,0.50846493,3190.1804,2660.173,4.456284,5.8344893
Cc1ccc(C2=C3C=CC(Cl)=[N+]3[B-](F)(F)n3c(Cl)ccc32)cc1,CCOC(C)=O,499.63214,510.99457,0.3162082,799.3401,843.3799,4.9649463,2.95434
CCOc1cc2c(cc1C=CC1=CC(=C(C#N)C#N)CC(C)(C)C1)c1ccccc1n2CC,ClC(Cl)Cl,486.92102,603.2026,0.08475435,4423.9985,2449.1807,4.491462,6.668365
OCC1OC(Cc2cc(O)cc(C=Cc3ccc(O)c(O)c3)c2)C(O)C(O)C1O,C1COCCO1,298.08374,343.36285,0.11028774,6644.3247,3810.6013,4.3544254,9.381479
COCCOCCOCCOCCOc1ccc(OCCOCCOCCOCCOC)c(C=O)c1,CCO,350.07425,462.65082,0.19023955,5037.62,3401.0469,3.7001004,5.5667667
FC(F)(F)c1ccc(C=Cc2nc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)cc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)n2)cc1,CC(C)=O,429.94806,565.4628,0.39576423,4388.025,3234.677,4.791916,22.35158
CC1=CC(C)=[N+]2C1=C(c1ccc(N3CCOCC3)cc1)c1c(C)cc(C)n1[B-]2(F)F,CC#N,480.11298,494.88086,0.011200517,806.5488,1047.8169,4.8003592,5.668874
Cc1ccc(NC(=O)c2sc(Br)nc2C)cc1,CS(C)=O,304.35187,405.4224,-0.029546112,5160.0957,2139.2249,3.977681,8.298846
N#CC(C#N)=Cc1ccc(-c2cccc(-c3nc4ccccc4s3)c2O)s1,Cc1ccccc1,439.7763,603.7436,0.14603941,4648.611,2142.5198,3.5320363,4.2108407
CCCN1C(=Cc2c(-c3ccc(N(C)C)cc3)c(=O)c2=O)C=Cc2ccccc21,C1CCCCC1,391.64444,444.8203,-0.013492435,3549.8066,2844.2559,4.5682793,-0.7071986
CCCCCCCCCCOC(=O)c1ccc2c3ccc(C(=O)OCCCCCCCCCC)c4c(C(=O)OCCCCCCCCCC)cc5[nH]c6cc(C(=O)OCCCCCCCCCC)c1c2c6c5c43,C1CCOC1,422.71066,484.64108,0.66600764,2952.6528,2042.7325,4.6223035,6.5477185
CN(C)c1ccc(-c2ccc(-c3ncc4ccccn34)cc2)cc1,ClC(Cl)Cl,341.4656,490.1297,0.46404013,5389.147,4084.1335,4.3312545,1.5579429
c1coc(-c2nc3ccccc3[nH]2)c1,CCO,309.36655,350.9983,0.9550263,4445.4194,3691.058,4.214046,1.4930696
COc1ccc(C#Cc2ccc(C#Cc3ccc(C#Cc4ccccc4C#N)cc3C#N)cc2C#N)cc1,CC#N,359.31946,445.24756,0.7408056,6099.6143,3842.5974,4.719387,1.7094998
CNC1=C2C=CC=[N+]2[B-](F)(F)n2cccc21,CCO,408.67346,458.09814,0.36392683,2030.5121,3212.7915,4.3535686,2.9392896
CC(C)(C)c1ccc(-c2nnc(-c3ccc4ccc5cccc6ccc3c4c56)o2)cc1,CC#N,366.29178,436.21695,0.3808424,4795.6855,3200.1086,4.2799616,8.395447
F[B-]1(F)OC(c2ccccc2)=Cc2cc3[n+](c[n+]21)[B-](F)(F)OC(c1ccccc1)=C3,F[B-]1(F)OC(c2ccccc2)=Cc2cc3[n+](c[n+]21)[B-](F)(F)OC(c1ccccc1)=C3,528.24713,567.62036,0.26284134,2597.6733,945.7029,4.7608624,-1.7091479
c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)C(c4ccccc4)(c4ccccc4)c4ccccc4-6)cc3)n2)cc1,Cc1ccccc1,368.42267,445.06128,0.6399645,3670.1748,3369.9836,4.521712,11.011864
CCC1=C(C)C2=Cc3ccccc3B(O)N2C1=O,CC#N,339.95358,393.74008,0.46304554,4255.5146,3505.1216,4.2303443,2.6058636
c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cc3ccc(-c4ccc5cc(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)oc5c4)cc3o2)cc1,CN(C)C=O,340.17657,434.24435,0.91964996,4975.8037,4284.45,4.7328873,6.2052326
CCN(CC)c1ccc2cc(-c3cn4cc(C)ccc4n3)c(=O)oc2c1,CCN(CC)c1ccc2cc(-c3cn4cc(C)ccc4n3)c(=O)oc2c1,435.68707,559.26245,0.14456883,6163.453,4976.369,4.708983,8.751033
CC[n+]1nc2ccc(N(C)C)cc2c2cc(C)ccc21,O,417.4634,498.5809,0.21159141,4740.475,2690.155,4.0884337,5.1551223
CCCCCCN1C(=O)C(c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)=C(c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)C1=O,c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1,434.5347,540.3146,0.7069422,6187.2373,2852.258,4.378395,13.52511
Cn1cccc1-c1nc2ccccc2nc1C=CN1CCCC1,CCO,409.4287,540.60516,0.22018528,4804.046,3482.7717,4.156099,2.966473
CC(C)[Si]1(C(C)C)c2cc(N(C)C)ccc2-c2ccc(C(F)(F)F)cc21,CC(C)[Si]1(C(C)C)c2cc(N(C)C)ccc2-c2ccc(C(F)(F)F)cc21,362.3165,413.2554,0.23605287,5022.4424,3102.9705,4.3033366,12.5478325
COc1cc(N(c2ccc(C=C(C#N)C#N)c(OC)c2)c2ccc(C=C(C#N)C#N)c(OC)c2)ccc1C=C(C#N)C#N,CN(C)C=O,447.30167,538.36725,0.10686807,4107.017,3578.947,4.556725,1.0879774
FC(F)(F)c1ccccc1B1c2ccccc2N(c2ccccc2)c2ccccc21,ClCCl,389.96448,472.64554,0.6116215,3421.362,3074.3652,3.9676824,22.517078
C(=Cc1ncnc2ccccc12)c1ccc(N2CCCCC2)cc1,CS(C)=O,424.4203,591.7179,0.20572048,4549.7515,2680.7869,4.4014378,2.1001039
CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(-c2nc(-c3cccc(P(=O)(c4ccccc4)c4ccccc4)c3)nc(-c3cccc(P(=O)(c4ccccc4)c4ccccc4)c3)n2)c1,ClC(Cl)Cl,352.95026,522.72656,0.62414026,4517.5957,3711.6313,4.2422595,45.583443
Cc1cc(=O)oc2cc3c4ccccc4c4ccccc4c3cc12,Cc1ccccc1,352.06934,403.24084,0.07983026,4043.0496,4025.2053,4.0365167,9.365437
Cc1cn(C)c(=O)nc1-n1cncn1,O,293.79602,378.91196,0.22678326,6259.5845,5803.8755,4.135985,3.0239928
CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc3cc4c(cc5ccc6c7c(ccc4c57)C(=O)N(c4c(C(C)C)cccc4C(C)C)C6=O)c4ccc(c2c34)C1=O,ClCCl,532.16174,557.3601,0.84568036,1484.0901,1059.7411,4.5316157,7.035146
CC(C)c1cc(C(C)C)c(B2c3ccccc3Oc3cc(-n4c5ccccc5c5c6c(c7ccccc7n6-c6ccccc6)c6c(c7ccccc7n6-c6ccccc6)c54)ccc32)c(C(C)C)c1,Cc1ccccc1,400.44516,438.25006,0.5970886,2759.7065,2929.6184,4.37635,20.4217
c1ccc(-c2cc(-c3ccc4ccc5cccc6ccc3c4c56)ccn2)nc1,CCCO,360.1339,421.03375,0.5889851,3608.4387,3595.8542,4.6491566,2.7050657
c1ccc2sc(-c3ccc(-c4nnc(-c5ccc(-c6nnc(-c7ccc(-c8cc9ccccc9s8)s7)o6)cc5)o4)s3)cc2c1,CC(=O)N(C)C,327.35388,389.92993,0.5746492,6008.1416,5191.8477,4.1280217,2.130868
COc1ccc(-n2nc(C#N)c(N3CCOCC3)n2)cc1,CC#N,331.1359,405.0373,0.828506,4696.927,3569.248,4.0754776,8.523303
Nc1ccc(C=Cc2cccnc2)cc1,CC#N,343.93237,426.37427,0.14211176,6016.205,3069.3774,4.582978,1.6680279
CCN(CC)c1ccc2c(c1)oc(=O)c1c(C)nc3c(c(-c4ccccc4)nn3-c3ccccc3)c12,CN(C)C=O,408.8713,475.9063,0.48319545,2816.9497,2584.2952,4.4177103,9.596507
CCC1=C(C)C2=C(C)c3cc(I)cn3[B-](F)(F)[N+]2=C1C,CC(C)=O,492.1143,522.7607,0.108689055,1583.4224,1905.6881,4.4750605,2.8470507
O=S1(=O)C2=C(c3ccc(N(c4ccccc4)c4ccccc4)cc31)C1(C3=C(c4ccccc41)S(=O)(=O)c1cc(N(c4ccccc4)c4ccccc4)ccc13)c1ccccc12,CCCCCC,432.8377,520.1301,0.29119095,5764.5283,2993.1248,4.261126,7.119364
COc1ccc(-c2c3cc4ccccc4cc3c(C#Cc3ccccc3)c3cc4ccccc4cc23)cc1,ClCCl,614.2411,642.4973,0.18221825,1501.9648,1385.77,4.0462685,12.4217
CCOC(=O)c1[nH]c(C)c(C=Cc2c(I)c(C)c3n2[B-](F)(F)[N+]2=C(C)C(I)=C(C)C2=C3c2cc(OC)cc(OC)c2)c1C,ClCCl,592.253,634.3428,0.28925645,1430.4504,1550.7146,4.6464605,2.8747482
CC=Cc1cccc(OC)c1,CC#N,278.81735,327.8108,0.2915224,5345.1045,3987.2524,3.7376683,9.013992
CCCCCCCCCCCCCCCC[n+]1ccc(C=Cc2ccc(C)cc2)cc1,C1COCCO1,410.5026,504.38086,0.1772423,4020.013,3090.012,4.3356414,1.1366844
Cc1c2oc3c(C)c(N)cc(C(=O)NC4OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C5CCCN5C(=O)C(C(C)C)NC4=O)c3nc-2c(C(=O)NC2OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C3CCCN3C(=O)C(C(C)C)NC2=O)c(N)c1=O,CO,505.12796,616.6199,0.09438774,3939.1074,2254.0217,4.326651,3.702646
CCC1=C(C)C(=O)n2c1cc1c(CCC(=O)OC)c(C)c(C)n1c2=O,CS(C)=O,424.28223,507.57504,0.98872954,3649.8027,2992.6638,4.1895914,12.848938
CCN(CC)c1ccc(-c2nc3c4ccccc4n(C)c3nc2-c2ccc(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)cc2)cc1,CCN(CC)c1ccc(-c2nc3c4ccccc4n(C)c3nc2-c2ccc(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)cc2)cc1,395.82593,497.6063,0.34411278,4276.38,3490.3289,3.961289,11.913123
CC[N+](CC)=c1ccc2cc3oc4cc(N)ccc4c3oc-2c1,CCO,562.09094,593.9628,0.53992134,1740.0454,1297.7224,4.753395,3.8861043
[C-]#[N+]c1ccc(-c2ccc(NC)cc2)cc1,CN(C)C=O,324.66068,425.74045,0.6647759,5655.3755,3650.8857,4.392608,1.856875
CCN(CC)c1ccc(-c2nc3c(nc2-c2ccc(B(c4c(C)cc(C)cc4C)c4c(C)cc(C)cc4C)cc2)c2ccccc2n3C)cc1,C1CCCCC1,400.91385,469.57263,0.4270247,4037.7014,2836.3936,4.2218127,8.737578
O=C1c2ccccc2-c2ccc(N3CCOCC3)c3cccc1c23,ClCCl,454.2738,609.06793,0.41812673,4998.501,2223.1304,4.1574416,7.1858172
CCN(CC)c1ccc(C=CC2=[O+][B-](F)(F)Oc3c2c(=O)oc2cc(N(CC)CC)ccc32)cc1,OCCO,557.41785,636.07404,0.10196258,1788.5859,1587.8083,4.9507194,1.9440465
CCC1=C(C)C2=C(c3c(C)cc(C)nc3-c3cccs3)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C,CCOCC,523.29095,547.13367,0.65670174,934.65356,1194.9591,4.8924456,4.441692
COC(=O)c1ccc(C#Cc2ccccc2)cc1,CO,309.55408,353.45905,0.2637886,6085.299,4368.0957,4.267126,-2.7474875
Cc1csc2[n+]1[B-](F)(F)OC(c1ccc(N(C)C)cc1)=N2,Cc1ccccc1,388.51138,416.48508,0.9232202,2631.233,2187.6145,4.7726893,0.8455019
CN(C)c1ccc(/C=C2\CCCC2=O)cc1,CCCCO,379.95746,473.15308,-0.026249379,4755.396,3728.5688,4.411969,3.781853
c1cc2ccc3cc4[nH]c(-c5cc6c(cc7ccc8cccc9ccc6c7c89)[nH]5)cc4c4ccc(c1)c2c34,C1CCOC1,426.77426,460.5774,0.83524513,3028.3967,2140.8032,4.615464,4.5866604
CN(C)c1ccc(C=C2CCC(=Cc3ccc(C#N)cc3)C2=O)cc1,Clc1ccccc1Cl,462.50464,622.01215,0.11268008,4683.7144,2457.084,4.5010147,2.255639
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1,CCCCCCCCO,616.9668,661.4469,-0.0979619,2367.5967,450.80054,4.3424387,5.382631
N#CC(C#N)=Cc1ccc(-c2ccc(-c3nc4ccccc4s3)c(O)c2)o1,Cc1ccccc1,418.0231,536.35077,0.0735777,4501.1353,2633.132,3.535576,2.967887
CN(C)c1ccc(-c2cc(-c3ccc(N(C)C)cc3)ncn2)cc1,CS(C)=O,356.25543,555.4788,0.22799107,5090.1826,4433.9395,4.621073,1.2156358
CCc1c(C)[nH]c(C2=[N+]3C(=C(C)c4c(C)c(CC)c(C)n4[B-]3(F)F)c3ccccc32)c1C,C1CCOC1,617.1457,640.1803,0.50214374,786.9651,981.97144,5.010866,4.2262564
C1=C(c2ccc(-c3cccs3)s2)CCCC1,OCCOCCO,331.74155,416.0072,0.20688625,5868.17,4322.418,4.2075114,1.9720693
COc1c2ccccc2c(-c2ccccc2)c2ccccc12,ClC(Cl)(Cl)Cl,406.7857,431.34134,0.11175744,3085.5178,2710.2253,3.905015,3.4569302
CN(C)c1ccc(-c2nc3nc4ccccc4nc3n2-c2ccccc2)cc1,CC#N,390.19104,514.40173,0.32662842,4294.336,3515.0146,4.2668,3.8074305
CCOC(=O)c1sc(SC)c2c(=O)[nH]nnc12,CO,378.16577,483.89755,-0.0143458545,4141.629,4329.61,3.8306885,-0.020206451
c1csc(-c2cnc(-c3cccs3)c3nonc23)c1,ClC(Cl)(Cl)Cl,447.19467,561.074,0.4237562,4423.991,3352.28,3.59842,8.84326
CN(C)c1ccc2c(c1)Cc1ccccc1-2,CO,304.55908,376.73575,0.12760457,5392.5327,3342.45,4.121038,6.5234923
O=c1oc2ccccc2cc1C=Cc1ccc([N+](=O)[O-])cc1,CC#N,380.0367,535.45355,0.15183601,6784.641,4080.0332,4.358511,0.3538475
O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12,CCO,503.8282,533.5994,0.48568124,1970.448,1693.542,4.5948377,2.4603806
COC(=O)C=CC1=CC2=C(c3c(C)cc(C)cc3C)c3cccn3[B-](F)(F)[N+]2=C1,ClCCl,514.4207,569.67236,0.40245783,2258.165,1912.9932,4.5483756,4.7164707
COc1ccc(C(=O)C=Cc2ccc(N(C)C)cc2)cc1OC,c1ccccc1,393.0273,466.7964,0.16307189,4135.674,2526.5557,4.540791,2.6254163
COC(=O)C=CC=Cc1ccc(N(C)C)cc1,CC#N,361.20547,451.9769,0.0077100694,4938.1924,3472.96,4.4734626,3.8875237
CN(C)c1ccc2nc(C=Cc3ccccc3)c(=O)oc2c1,Cc1ccccc1,453.2089,531.50134,0.78590024,4417.489,2890.025,4.3770776,3.1559756
CCOC(=O)COc1ccc(C=CC2=C3c4ccccc4C(c4[nH]c(C)cc4C)=[N+]3[B-](F)(F)n3c(C=Cc4ccc(OCC(=O)OCC)cc4)cc(C)c32)cc1,CO,663.4794,725.44183,0.08082822,1776.0869,1311.9727,4.8317804,1.2276015
O=[N+]([O-])c1ccc(F)cc1C1CC(c2cccc3ccccc23)=NN1c1ccccc1,CC(C)O,375.69235,478.26297,0.13683721,5189.0425,4266.885,4.736635,2.5934024
CCCCCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)c3nc4c5ccccc5c5ccccc5c4nc23)cc1OCCCCCCCCCCCC,Cc1ccccc1,433.3062,521.65295,0.2802558,4150.928,1841.3105,4.3740997,11.590996
CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1,O,550.2556,577.28595,0.5580599,1349.06,1347.6216,4.8254056,3.5191407
CN(C)c1ccc(/C=C/C=C2\CC/C(=C\C=C\c3ccc(N(C)C)cc3)C2=O)cc1,OCC(F)(F)F,484.08203,724.3382,0.15809044,5809.699,4178.8857,4.554615,-0.20187044
N#CC(=Cc1ccc(C#N)cc1)c1nc(-c2ccc(Cl)cc2)cs1,CC#N,358.7395,506.58438,0.14629655,5467.2754,3552.6396,4.0036573,2.7332063
CCCCN(CCCC)c1ccc2c#cc3cc4c#cc5ccc(C(F)(F)F)cc5c#cc#cc5cc(C(F)(F)F)ccc5c#cc4cc3c#cc3ccc(N(CCCC)CCCC)cc3c#cc#cc2c1,c1ccccc1,452.099,506.56058,0.7627255,5531.648,1886.1353,4.6470537,5.6998835
CN(C)CCN(Cc1c2ccccc2cc2ccccc12)c1ccc([N+](=O)[O-])cc1,CCO,368.1352,404.40164,-0.007160455,2929.964,2900.2449,4.447521,9.636005
Oc1ccccc1N=Cc1ccccc1Oc1ccccc1,C1CCOC1,358.43436,405.8184,-0.024653912,4812.1304,3725.7437,3.5423815,3.2632122
CN1C(=CC=Cc2nc3nc4ccccc4nc3s2)C(C)(C)c2ccccc21,CS(C)=O,531.9633,605.4295,0.27296966,2983.6562,1749.1384,4.8207893,2.8930159
CC(N)=O,O,248.21758,288.32077,0.18166178,5052.6187,4068.938,2.2717419,67.23835
CC(C)(C)NC1=C2C=CC=[N+]2[B-](F)(F)n2cccc21,CCOC(C)=O,408.86282,471.7094,0.40181148,2435.4673,3523.042,4.4750266,3.1753888
Cc1cccc(C)c1-c1cc2c(C)c3c4cc5nc6cc7c(cc6nc5cc4c3c(C)c2cc1-c1c(C)cccc1C)c1c(C)c2cc(-c3c(C)cccc3C)c(-c3c(C)cccc3C)cc2c(C)c71,ClC(Cl)Cl,485.19357,572.6492,0.07324901,2135.8901,2638.386,5.0253534,13.13149
Cc1ccc(C2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)c3ccccc32)[nH]1,ClCCl,605.20636,614.70557,0.97846687,788.01514,789.3762,4.834005,8.992732
COc1c2ccccc2c(OC)c2c(C#CC(C)(C)C)c3cc4ccccc4cc3c(C#CC(C)(C)C)c12,ClCCl,654.9614,665.2331,0.031248838,1093.7373,847.11743,3.9365747,18.21671
O=c1ccc2cc3c(cc2o1)OCC3,CCOCC,322.99454,381.59485,0.3281306,5789.2427,4947.2217,4.236489,0.5041785
COc1ccc2c(c1)-c1cc(OC)ccc1C2=O,C1CCCCC1,370.88367,456.27258,0.014705777,5197.88,4599.296,3.1965847,5.3783493
COc1ccc(-n2nc(C#N)c(N3CCCCCC3)n2)cc1,CC#N,334.71313,404.3626,0.90541023,4525.085,3526.7227,4.101814,8.362047
O=Cc1c(O)c(-c2nc3ccccc3s2)cc2ccccc12,CCOC(C)=O,368.10428,521.5713,0.050678372,5156.923,3462.0762,3.2596672,8.946835
CCCCCCCCOc1ccc(-c2c3c4n(c(-c5ccc(OCCCCCCCC)cc5)c3c3n2[B-](F)(F)[n+]2c(ccc5cc(C(C)(C)C)ccc52)C=3C#N)[B-](F)(F)[n+]2c(ccc3cc(C(C)(C)C)ccc32)C=4C#N)cc1,ClC(Cl)Cl,764.67365,757.0707,0.64787006,1282.4236,189.7229,5.2742295,6.7232337
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1,Cc1ccc(C)c(C)c1C,871.11,725.3465,0.2808264,178.80981,-400.7561,4.026641,22.506767
CCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4ccc(C5=C6C(C)=CC(C)=[N+]6[B-](F)(F)n6c(C)cc(C)c65)cc4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(-c2ccc(C3=C4C(C)=CC(C)=[N+]4[B-](F)(F)n4c(C)cc(C)c43)cc2)s1,Cc1ccccc1,613.5901,657.1335,0.45605928,2844.0479,1550.0892,4.565001,4.293618
COC(=O)C(Cc1ccc2oc(-c3ccc(Nc4ccccc4)cc3)nc2c1)NC(=O)OC(C)(C)C,CCCCCCCCCC,358.46893,388.02686,0.8784306,3799.7395,2947.5393,4.2904134,1.4932175
Brc1ccc(NC=CC=[NH+]c2ccc(Br)cc2)cc1,CS(C)=O,374.2351,507.3263,0.11876385,5043.5947,3093.0127,4.556464,1.9974489
Oc1cccc(N=Cc2ccccc2Oc2ccccc2)c1,CCCCCCO,325.00067,386.6233,-0.049057275,6562.9824,5138.134,4.0010767,0.89869213
O=C1CCCC2=C1C(c1ccc([N+](=O)[O-])cc1)c1c(c3ccccc3oc1=O)N2,CS(C)=O,374.37756,483.90555,0.2456387,5562.978,3219.578,4.2609386,3.7642472
CCOC(=O)COc1ccccc1C(c1c(C)[nH]c2ccccc12)c1c(C)[nH]c2ccccc12,C1CCCCC1,279.49054,321.44495,0.21158825,5693.2,4249.475,4.048327,8.806607
O=Cc1c(O)c(-c2nc3ccccc3s2)cc2ccccc12,CCO,364.04074,534.488,0.08305228,5260.685,3436.8035,3.2921557,8.793403
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1,Oc1c(Cl)cccc1Cl,531.82874,627.67914,-0.18718052,3465.9702,763.9182,4.338425,5.602149
CN(C)C=Nc1ccc2c3c(cccc13)C(=O)c1ccccc1-2,CCO,458.44196,622.2193,0.27924103,4976.7246,2674.565,4.0588355,6.149105
CN(C)c1ccc(C=CC=Cc2nc3ccccc3s2)cc1,CCCCCC,400.4772,453.0191,0.0005173981,4477.736,3057.286,3.9419777,1.2020149
COc1ccc(-c2cc3ccc4cc(-c5ccc(OC)cc5)cc5ccc(c2)c3c45)cc1,COc1ccc(-c2cc3ccc4cc(-c5ccc(OC)cc5)cc5ccc(c2)c3c45)cc1,378.03973,472.83145,0.19663776,4169.8496,3109.6152,3.5487535,37.612675
CN(C)c1ccc(C=Cc2cc[n+](CCCOCC(COCCC[n+]3ccc(C=Cc4ccc(N(C)C)cc4)cc3)(COCCC[n+]3ccc(C=Cc4ccc(N(C)C)cc4)cc3)COCCC[n+]3ccc(C=Cc4ccc(N(C)C)cc4)cc3)cc2)cc1,CC(C)O,483.766,587.24,-0.022627175,4514.319,1892.2795,5.127398,0.23786974
Cc1ccc(-c2cc3ccccc3oc2=O)cc1,C1CCOC1,334.85883,402.65985,0.2851754,6220.0547,4417.4146,4.4770613,0.9115286
Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1,CCC(C)CC,338.528,408.76382,0.357188,5031.539,3821.8613,4.0762057,0.63734007
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1,CC1CCCOC1,812.2259,706.12537,0.18393251,695.7761,-234.42383,4.1307263,18.44158
c1ccc2cc(-n3cnc4ccccc43)ccc2c1,CCO,296.75934,372.1502,0.1054319,4533.5957,4316.9355,4.1017942,4.2841625
CC1=C(Cc2ccccc2)C(C)=[N+]2C1=C(C)c1c(C)c(-c3csc(N4CCOCC4)n3)c(C)n1[B-]2(F)F,ClC(Cl)Cl,508.79013,552.7531,0.42294422,1583.5525,2068.373,4.8085976,4.0698185
COCCOCCOCCOc1ccc(OCCOCCOCCOC)c(C=O)c1,CNC=O,345.45013,458.82486,0.19009459,4849.3945,3664.5273,3.7103279,4.688913
Cn1c(=O)c(N=Nc2ccc(N=Nc3ccc(S(=O)(=O)O)cc3)cc2)c(O)c2ccccc21,CO,450.58902,552.5812,-0.03514716,5097.736,1606.8292,1.3532124,9.3854685
Cc1cc(C#Cc2ccccc2)c2ccc3c(C#Cc4ccccc4)cc(C#Cc4ccccc4)c4ccc1c2c43,CS(C)=O,458.17963,507.43036,0.75600004,3198.711,2375.1174,4.672012,4.8335238
CCC1=[N+]2c3c(c4ccc(Oc5c(C)cc(C)cc5C)c5cc6c(Oc7c(C)cc(C)cc7C)ccc7c8cc(CC)n(c8c3c(c54)c67)[B-]2(F)F)=C1,Cc1ccccc1,579.8961,628.7132,0.41340944,2364.558,1527.6788,4.5690265,3.384388
N#Cc1nc2cnc(N)nc2n1Cc1ccccc1,C1COCCO1,311.4208,350.08105,0.38509193,4880.2314,3718.1318,3.6653218,9.723479
COc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OC)cc4)ccc2n3-c2ccc(C(=O)c3ccc4sc5ccccc5c4c3)cn2)cc1,C1CCOC1,367.3102,501.53955,0.19876494,4478.5645,4052.2896,4.485275,7.198475
N#Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4)ccc2c2c3nc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)n2-c2ccccc2)cc1,CCCCCC,365.06897,426.52747,0.78894955,5529.7764,2707.6594,4.553805,2.84577
N#Cc1cc(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3cc(Br)ccc32)cc1C#N,c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1,394.8989,484.2704,0.7144108,5668.3223,3333.3083,3.5020022,30.916368
CN(C)c1ccc(C=C2OC(=O)c3cc(N)ccc32)cc1,CCOC(C)=O,425.46753,512.4916,0.24426278,4060.1865,2825.1306,4.4328256,4.144007
Fc1ccc(-c2nc3n(c2-c2ccncc2)CCS3)cc1,CS(C)=O,332.9591,434.86493,0.2803182,4919.2573,3796.494,4.3283567,1.3776846
c1ccc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4cccc2c43)cc1,CCO,433.65173,463.69073,0.64724696,1917.2738,1777.1675,4.535022,7.816067
C#CCN1C(=O)C(C=Cc2cc(Cl)ccc2Cl)N=C1C,CCOC(C)=O,347.55664,429.0774,0.19858763,6015.6074,3665.5,3.9062455,3.6954675
CC(C)(C)c1cc2ccc3ccc(-c4ccccc4)c4ccc(c1)c2c34,C1CCOC1,344.77347,372.9057,0.4175702,2259.0864,1623.9856,4.2354164,33.72337
Fc1c(F)c(F)c2c(c1F)C1=Nc3c4c(F)c(F)c(F)c(F)c4c4n3[B-]3(Cl)n5c(c6c(F)c(F)c(F)c(F)c6c5=N4)=NC2=[N+]13,C1CCOC1,548.48755,561.71045,0.29404566,1848.9908,1632.316,4.8851275,0.23828936
CCCCc1c2ccccc2c(-c2ccc(-c3nc4cc(CC(NC(=O)OC(C)(C)C)C(=O)OC)ccc4o3)cc2)c2ccccc12,C1CCOC1,387.9917,435.25067,0.5968673,4060.2688,3409.8096,4.3181252,2.704955
COc1ccc(C=CC2=CC(C=Cc3ccc(OC)c4ccccc34)=[O+][B-](F)(F)O2)c2ccccc12,ClC(Cl)(Cl)Cl,520.50714,567.56586,0.36207005,3423.808,2203.1758,4.6443977,3.6260445
Cc1nc(-c2cc(N)ccc2O)n2c1CCCC2,ClCCl,334.32666,444.77872,0.3346164,6755.0728,4068.7158,5.0408697,1.4995017
CN(C)c1cc(C#N)c(N(C)C)c(C#N)c1,CC1COC(=O)O1,396.42245,537.4938,0.54115963,4831.2173,2819.3115,3.6679626,19.38503
CN(C)c1ccc(C#Cc2ccc(C#N)cc2)cc1,CN(C)C=O,377.75677,518.1455,0.17591535,4616.829,5052.9697,4.424447,0.74566984
O=c1cc(C(F)(F)F)c2cc3c4c(c2o1)CCCN4CCC3,CCCCCCCl,412.75946,459.5136,0.7149817,3482.025,3072.9473,4.405638,1.5931301
Cc1ccc(OCc2cc(=O)oc3c2ccc2ccccc23)cc1,CC(C)=O,341.12247,423.48898,-0.035484314,4851.6934,4205.0264,3.984999,4.3108044
Cc1ccc(C=Nc2cc(C(C)C)c(O)cc2C)cc1,CCOC(C)=O,332.685,399.93103,-0.107126,4897.5146,4138.346,4.1462703,3.010531
N#Cc1cc(-n2c3ccccc3c3cccnc32)c(-n2c3ccccc3c3cccnc32)cc1C#N,Cc1ccccc1,360.56512,441.68475,0.19223239,4512.2925,3703.791,2.99607,33.52644
COc1cc2c(cc1C=C(C#N)c1nc3ccccc3s1)c1ccccc1n2C,CCOC(C)=O,408.53555,475.79416,-0.021557271,3885.748,3213.373,4.515329,1.8385296
CN(C)c1ccc(C=Cc2nc3c4ccccc4c4ccccc4c3o2)cc1,CC#N,407.86954,512.5084,0.12327312,4588.759,2926.7507,4.616465,0.8706274
Nc1cccc(-c2c3nc(c(-c4cccc(N)c4)c4ccc([nH]4)c(-c4cccc(N)c4)c4nc(c(-c5cccc(N)c5)c5ccc2[nH]5)C=C4)C=C3)c1,CN(C)C=O,558.9037,622.6919,0.117466345,1948.8145,1105.6017,3.7767231,5.626596
COC(=O)c1nc2cnc(N)nc2n1Cc1ccccc1,CO,329.23212,396.94043,0.54980767,5160.7295,3585.618,3.900111,8.835152
NS(=O)(=O)c1ccc(N2N=C(c3ccc(O)cc3)CC2c2ccc(Cl)cc2)cc1,CO,351.79565,424.50153,0.45897895,4576.505,4062.377,5.6253004,1.0218611
O=S(=O)([O-])CCCCN1C=CC(=CC=CC=Cc2cc[n+](CCCCS(=O)(=O)[O-])c3ccccc23)c2ccccc21,CS(C)=O,682.1663,814.455,0.15595521,3402.8933,861.89575,4.174886,9.747425
CC[N+]1=C(C=Cc2cc3ccc4cccc5ccc(c2)c3c45)C(C)(C)c2ccccc21,CS(C)=O,427.39243,549.3746,0.0773139,4496.5576,3628.939,4.168104,5.6264324
O=C1CC(=O)Nc2ccccc2N1,CS(C)=O,292.75592,326.89343,0.17203164,3134.0073,4447.475,3.9291291,3.928909
CN(C)CCN(Cc1c2ccccc2cc2ccccc12)c1ccc([N+](=O)[O-])cn1,C1CCOC1,370.71014,387.0595,0.008400589,2873.0542,2488.3096,4.449058,10.752928
CCCCCCc1ccc(-n2c3c4cccc(OC)c4nc(-c4ccc(C#N)cc4)c3c3c2c2c(-c4ccc(C#N)cc4)nc4c(OC)cccc4c2n3-c2ccc(CCCCCC)cc2)cc1,ClC(Cl)Cl,322.4549,523.8301,0.07873681,6455.116,4617.703,4.745202,7.2879453
CC1(C)C(=CC=CC=CC=CC2=[N+](c3ccc(S(=O)(=O)[O-])cc3)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)N(c2ccc(S(=O)(=O)[O-])cc2)c2ccc(S(=O)(=O)[O-])cc21,O,691.0043,777.12524,0.4230019,1224.2458,1629.4567,5.1183953,4.1700106
Cc1ccccc1C1=C2C=c3c(oc4c3ccc3ccccc34)=[N+]2[B-](F)(F)n2c1cc1c3ccc4ccccc4c3oc12,CCOC(C)=O,590.505,617.1684,0.73507535,977.9575,1186.6089,5.1045723,4.100049
c1ccc([B-]23NC(C4CCCCC4)=Nc4cccc([n+]42)N=C(C2CCCCC2)N3)cc1,ClCCl,421.87817,489.449,0.20706682,3963.9612,3445.5154,4.2637715,3.305388
COc1cc(OC)c2c3c([nH]c2c1)C(=O)CCC3,CO,317.2951,421.16647,0.07576713,5152.1074,4042.9827,5.287558,-1.7209411
Cc1cc(C)c(C2=C3C=CC=[N+]3[B-]3(c4ccc5ccc6cccc7ccc4c5c67)Oc4cc(O)cc5c6ccc(C)cc6c6cc2n3c6c45)c(C)c1,ClC(Cl)Cl,603.7823,636.8082,0.38212138,1621.0054,1219.488,4.7122345,-1.0535884
C=CCNc1ccc2ccc3oc4cc(=O)ccc-4nc3c2c1,CCO,490.74777,622.4839,0.10396604,4135.217,2457.0347,4.193473,4.5517883
CCCCC(CC)Cn1c2cc(C#N)c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c(C#N)cc21,CN(C)C=O,410.18054,556.0397,0.1129667,5267.644,3771.336,4.154042,13.697523
N#Cc1ccc(N2c3ccccc3C(c3ccccc3)(c3ccccc3)c3ccccc32)cc1,N#Cc1ccc(N2c3ccccc3C(c3ccccc3)(c3ccccc3)c3ccccc32)cc1,345.2417,456.76086,0.44326705,5339.585,3861.3667,3.996784,16.480185
CCC1=C(C)C(=O)n2c1cc1c(CCC(=O)O)c(C)c(C)n1c2=O,ClC(Cl)Cl,425.00925,494.61072,0.96047336,2959.907,2402.8445,4.1537175,15.170467
c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c4c4ccccc4n5-c4ccccc4)cc3)n2)cc1,Cc1ccccc1,380.29913,472.2609,0.60174626,3601.7524,3449.5854,4.639525,18.190683
C1=C(c2ccccc2)C(c2ccccc2)C(c2ccccc2)=C1,CO,314.4559,379.29297,0.1318288,5513.7915,3704.4827,4.393678,0.79021406
COc1ccc(C2=C3C=c4c(oc5cc6c(cc45)C4CCC5(C)C(=O)CCC5C4CC6)=[N+]3[B-](F)(F)n3c2cc2c4cc5c(cc4oc23)CCC2C5CCC3(C)C(=O)CCC23)cc1,CO,584.66315,605.30707,0.61313295,468.1709,750.2363,5.085856,9.360277
COc1ccc(C=Cc2ccc(-c3nnc(-c4ccc(-c5cc6ccccc6s5)cc4)o3)cc2)cc1,CS(C)=O,338.55634,423.13452,0.5284738,6058.051,4466.274,4.705443,2.171677
Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(C)ccc1N2c1ccc2c(c1)Sc1ccccc1P2(=S)c1ccccc1,Cc1ccccc1,329.68317,490.56702,0.2666062,5354.9116,3527.766,3.799679,11.7416725
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1,FC(F)(F)C(F)(Cl)C(F)(F)Cl,783.2931,698.984,0.14948404,769.9204,-301.70142,3.9595063,14.222445
CC1(C)c2ccccc2N(c2cc3c4ccccc4n4c5ccccc5c(c2)c34)c2ccccc21,C1CCCCC1,369.88425,419.93335,0.605166,3691.2766,2306.3901,3.6360533,26.965088
F[B-]1(F)OC(c2ccccc2)=Cc2cc(Cl)nc[n+]21,CC#N,365.24692,434.15594,0.016054183,3991.2263,3944.0996,4.5593534,2.3045278
CN(C)c1ccc(-c2cc(-c3ccc(C#N)cc3)nn2C)cc1,CCOCC,300.6253,463.45706,0.29544067,7477.6997,5214.6943,4.5330033,1.4949894
CC(C)(C)c1ccc2c3c(c4ccc(C(C)(C)C)cc4c2c1)=[N+]1C(=C(c2ccccc2)c2c(Br)c4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc5c4n2[B-]1(F)F)C=3Br,ClCCl,653.9082,706.8163,0.08519855,765.74194,1132.4514,5.0011516,0.5488763
COC(=O)C(Cc1ccc2oc(-c3c4ccccc4cc4ccccc34)nc2c1)NC(=O)OC(C)(C)C,CC(O)CO,395.89484,488.61234,0.36846435,4673.226,3982.165,4.06992,4.1002407
Nc1ccc2c(c1)-c1ccccc1C2=O,C1CCCCC1,391.6228,491.7215,0.039619803,5187.803,3587.4639,3.4905639,6.083957
COCCOCCOCCOCCOc1cc(C=O)c(OCCOCCOCCOCCOC)cc1C=O,CNC=O,362.147,463.5714,0.18643099,4113.149,3302.499,3.5966842,9.68346
CCNc1ccc2c(C(F)(F)F)cc(=O)oc2c1,CC(C)=O,387.55145,477.5119,0.6383642,3988.5847,2604.9001,4.27341,5.8313003
CN(C)c1ccc2cc3c(cc2c1)OCCN=C3,C1CCOC1,386.8675,449.12643,0.77300346,4357.066,2789.9824,4.2449417,6.8396053
O=P1(c2ccccc2)c2ccccc2-c2sc3ccccc3c21,CCO,314.89783,417.67102,0.46238774,6945.3564,4335.5327,4.0292225,4.536147
O=C([O-])c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)c(C(=O)[O-])c1,O,547.69714,585.1353,0.8448584,1669.1128,1341.5964,4.811822,6.227392
CSc1sc(C(N)=O)c2nnn(C)c(=O)c12,CCO,393.67676,499.83377,0.19446513,4051.2808,4056.7031,3.8156137,6.3962903
CCCCN(CCCC)c1ccc(C#Cc2cc(C#Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C#Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2C#Cc2ccc(N(CCCC)CCCC)cc2)cc1,c1ccccc1,448.94577,518.8515,0.6035697,4718.9536,2002.8495,4.6946883,5.3124676
CC(=O)c1c2c(cc3c(N(C)C)cccc13)CCC2,C1CCOC1,343.66397,550.07336,0.40482467,5844.7227,3748.2913,4.2080226,8.034305
Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12,CCOC(C)=O,304.264,391.88443,0.113061205,4835.8125,3077.8213,4.7686687,7.8457046
COc1cc2c(cc1C=CC1=CC(=C(C#N)C#N)CC(C)(C)C1)c1ccccc1n2C,CC#N,465.1341,614.91034,0.031057984,4951.1294,2594.1025,4.5322075,6.489589
CCCCc1c2ccccc2c(-c2ccc(-c3nc4cc(CC(NC(=O)OC(C)(C)C)C(=O)OC)ccc4o3)cc2)c2ccccc12,CS(C)=O,390.8597,462.9464,0.41245475,4202.728,3838.4004,4.245416,2.9055753
CCCCCCOc1ccc(C(=C(c2ccccc2)c2ccc(C=Cc3sc4ccccc4[n+]3CCCCS(=O)(=O)[O-])cc2)c2ccc(OCCCCCC)cc2)cc1,CCCCCCOc1ccc(C(=C(c2ccccc2)c2ccc(C=Cc3sc4ccccc4[n+]3CCCCS(=O)(=O)[O-])cc2)c2ccc(OCCCCCC)cc2)cc1,531.9706,665.0087,0.22289993,4261.4717,1712.4305,4.1772523,-1.4073663
Clc1ccc2cc3cccc[n+]3cc2c1,O,393.0453,440.83917,0.2625677,4522.877,3206.8682,3.7713146,9.214687
CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(C#Cc2ccc3c4ccc(C#Cc5ccc(C=O)cc5)cc4n(-c4ccc(C(F)(F)F)cc4)c3c2)cc1,ClCCl,341.5439,463.09662,0.10859898,7593.922,4588.49,4.7743926,5.1826773
CCC1=C(C)C(=O)n2c1cc1c(CCC(=O)OC)c(C)c(C)n1c2=O,CC#N,419.88452,489.74332,0.9875447,3579.353,2933.0295,4.1483984,13.525244
CC(C)(C)c1ccc(-c2nc3c4ccc(-c5cccc6ccccc56)cc4c4cc(-c5cccc6ccccc56)ccc4c3n2-c2ccc(C(C)(C)C)cc2)cc1,CCOCC,324.5879,393.9836,0.4942183,7516.2964,2867.5835,4.3715863,2.3644009
COc1ccc2cc(-c3ccccc3CC#N)c(=O)oc2c1,ClC(Cl)Cl,335.319,396.0229,0.35314718,5672.149,4375.037,4.3063416,-0.35782242
COc1ccc2cc(-c3ccc(S(C)(=O)=O)cc3)oc(=O)c2c1,CCO,340.87646,429.62375,0.4923089,6775.9736,4162.588,4.194888,4.194865
c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)nc3-n3c4ccccc4c4ccccc43)nn2)c(-n2c3ccccc3c3ccccc32)n1,CC#N,324.40167,446.54272,0.077418715,6594.9365,4812.9453,4.8004394,1.5362949
O=C1C2=C(O[B-](F)(F)[n+]3c2ccc2ccccc23)c2ccc(N3CCOCC3)c3cccc1c23,ClCCl,454.0417,562.2089,0.65671164,4303.3525,2199.207,4.2069864,8.461786
COC(=O)C1=C(C(=O)OC)C2(c3cc(Cl)ccc3-c3c(Cl)cc(Cl)cc32)C2(C=Cc3ccccc3)c3cc(OC)c(OC)cc3CCN12,ClCCl,331.76083,464.76593,0.01825744,5619.794,4932.2607,3.9141057,5.431598
CC1=C(Cl)C(C=Cc2ccc3c(c2)c2ccccc2n3Cc2cn(CCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)nn2)=[N+]2C1=C(c1ccc(I)cc1)c1c(C)c(Cl)c(C)n1[B-]2(F)F,CCO,576.0531,619.036,0.3433224,1607.1626,1626.7286,4.721557,4.406369
N#Cc1cc(-c2ccc(F)cc2)cnc1O,CS(C)=O,358.55713,424.8823,0.78159034,4173.4883,3340.5156,4.1188107,6.6741652
COc1cc2c(cc1C=C(C#N)C#N)c1ccccc1n2C,CS(C)=O,420.9267,500.11252,-0.012224406,3543.5427,3430.3604,4.5199533,3.1285334
O=c1c2cc(-n3c4ccccc4c4ccccc43)ccc2sc2ccc(-n3c4ccccc4c4ccccc43)cc12,O=P(c1ccccc1)(c1ccccc1)c1ccccc1Oc1ccccc1P(=O)(c1ccccc1)c1ccccc1,390.08252,480.68735,0.39125007,4584.916,3198.7224,4.154422,13.035941
CCCCN1c2ccccc2Sc2cc(C=CC3=Nc4ccc5ccccc5c4C3(C)C)ccc21,CS(C)=O,425.86652,616.2514,0.17082086,5328.1587,3233.9302,4.2522326,2.948657
COc1cc2c(c(OC)c1OC)c1ccc3cccc4c5cccc6oc(=O)c2c(c65)c1c34,C1CCOC1,433.25778,520.12823,0.3799736,3695.7112,3242.374,4.174524,10.359543
F[B-]1(F)OC(c2ccccc2)=C(c2ccccc2)c2oc3ccccc3[n+]21,C1CCOC1,344.6521,435.18146,-0.08009341,5170.705,4125.335,3.8867679,0.98997974
CCOC(=O)c1c(-c2cc3ccccc3oc2=O)nn(-c2ccccc2)c1C(=O)OCC,ClCCl,322.79437,411.7223,0.30532283,6304.043,4851.289,4.264709,4.8969812
Nc1ccc(-c2ccc(N)cc2)cc1,CC#N,289.6499,408.9221,0.29455858,5049.484,3089.5854,4.2303114,5.8412943
O=S1(=O)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2C2(c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc31)c1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc1S(=O)(=O)c1ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc12,O=S1(=O)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2C2(c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc31)c1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc1S(=O)(=O)c1ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc12,320.19778,409.7112,0.7869381,5568.371,4368.013,4.481403,16.602098
COc1ccc2c3c(c4ccc(OC)cc4c2c1)=[N+]1C(=C(c2c(C)cc(C)cc2C)c2cc4c5ccc(OC)cc5c5cc(OC)ccc5c4n2[B-]1(F)F)C=3,CC#N,666.2377,709.54504,0.3061876,1179.5789,1319.1884,5.0311522,3.036748
O=S(=O)(c1ccccc1)c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(S(=O)(=O)c5ccccc5)cc4)ccc2n3-c2ccccc2)cc1,CN(C)C=O,349.46875,447.7824,0.54845786,4856.1704,3710.0847,4.530272,10.714979
COC(=O)C(Cc1ccc2oc(-c3ccc(N(C)c4ccccc4)cc3)nc2c1)NC(=O)OC(C)(C)C,Cc1ccccc1C,345.6227,426.18677,0.70953596,3590.8247,3736.5317,4.362826,1.2420754
CCC1=C(C)C2=Cc3c4ccccc4c4n3[B-](c3ccc(OC)cc3)(Oc3ccccc3-4)[N+]2=C1C,Cc1ccccc1,629.73047,644.0829,0.75513744,649.4275,666.61475,4.8222566,4.2039795
CCCCCCC(CCCCCC)N1C(=O)c2cccc3c(-c4ccc([Si](C)(C)C)cc4)ccc(c23)C1=O,CCCCCCCCCCCCCC,327.99918,388.3595,0.59360635,4352.422,3318.372,4.2713394,1.1909113
CC(=O)O[B-]1(OC(C)=O)OC(C=Cc2ccccc2)=CC(C=Cc2ccccc2)=[O+]1,CC#N,417.09393,468.7691,0.69101256,4056.9883,2423.8223,4.5386806,4.905734
Cc1ccc(C2=[N+]3C(=Cc4ccc(C)n4[B-]3(F)F)c3ccccc32)[nH]1,CCCCCC,605.1607,611.0161,0.9757736,705.5281,874.17456,4.816188,10.028909
CC1(C)C(C=Cc2cc3ccc(O)cc3oc2=O)=[N+](CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc21,CS(C)=O,553.6802,633.7356,0.007787615,3251.62,1399.0248,4.4596233,-1.6603522
N#CC(C#N)=C(C=Cc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1,C1CCOC1,399.03607,480.42847,0.080614716,4210.764,4054.1057,4.511327,1.7767596
CC1(C)c2ccccc2N(c2ccc(-c3cc(C#N)c(C#N)cc3-c3ccc(N4c5ccccc5C(C)(C)c5ccccc54)cc3)cc2)c2ccccc21,c1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(-n2c3ccccc3c3ccccc32)c1,388.21722,501.43427,0.8006598,6061.8726,3564.8381,3.04341,31.634258
Cc1cccc(-c2[nH]c(=O)n3c2-c2ccccc2C3=O)c1O,CC#N,389.07947,481.72433,0.4285261,4229.9116,3409.73,3.9561913,9.330067
CCCCCCCCN1c2ccc(C#Cc3ccc(C(F)(F)F)cc3)cc2Sc2cc(C=O)ccc21,CCCCCC,368.65857,469.82828,0.478044,5055.665,2618.636,3.9912982,8.041241
CCOC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(OC(=O)C(CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C)ccc12,CCO,428.957,529.99164,0.025577575,4476.1177,3509.8345,3.9354858,0.71208715
COc1ccc(N=Nc2c(O)c3ccccc3n(C)c2=O)c(S(=O)(=O)O)c1,CCOC(C)=O,424.5379,513.8344,-0.085651994,4346.844,3812.2905,1.3806093,14.326193
N#Cc1ccc(N(c2ccc(C#N)cc2)c2ccc3c4cccc5c(N(c6ccc(C#N)cc6)c6ccc(C#N)cc6)ccc(c6cccc2c63)c54)cc1,Cc1ccccc1,455.8349,506.28165,0.85450214,3274.668,2002.225,4.39302,2.5253859
CCCCOC(=O)c1cc(Cl)c2c3c(Cl)cc4c5c(cc(Cl)c(c6c(Oc7ccc(OC)cc7)cc(C(=O)OCCCC)c1c26)c53)C(=O)N(c1c(C(C)C)cccc1C(C)C)C4=O,Cc1ccccc1,505.01086,555.42834,0.7712677,2634.2468,2284.6907,4.42443,6.4231157
C(=Cc1ncc2ccccc2n1)c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1,C1CCOC1,397.9199,544.6587,0.46881497,4523.1357,3653.7046,4.4376383,4.004858
O=S1(=O)c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2C2(c3ccccc3-c3ccccc32)c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)ccc21,CC(C)=O,346.27914,440.93307,0.6776221,3595.0767,4100.853,4.648241,18.525763
O=c1[nH]c2ccccc2[nH]1,CCCO,280.55737,305.33823,0.39451683,3231.7175,3861.8665,4.1142135,4.245163
CN(C)c1ccc(C=CC=Cc2nc3ccccc3o2)cc1,CCCCCC,388.2959,449.3287,0.026846945,4506.858,2980.623,3.6776419,2.2584019
COC(=O)c1nc2c(N)nc(N(C)C)nc2n1Cc1ccccc1,C1COCCO1,330.96088,383.4408,1.0568843,4591.33,3290.438,4.283463,9.802866
N#CC(=Cc1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2s1,Cc1ccccc1,366.1945,440.31683,0.0589571,5039.6533,4794.84,4.224828,3.1903112
COc1cccc(OC)c1-c1c2ccc(=[N+]3CCN(C(=O)OC(C)(C)C)CC3)cc-2oc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc12,ClCCl,526.70905,544.6918,0.48105127,1749.6083,1024.4176,4.925511,1.7146511
Clc1ncc(-c2c3ccccc3c(-c3cnc(Cl)nc3)c3ccccc23)cn1,ClCCl,395.29596,453.79852,0.38901392,3592.794,3483.9834,4.0168195,9.440284
O=P1(c2ccccc2)C2=C(c3ccccc31)S(=O)(=O)c1ccccc12,C1CCCCC1,361.87024,414.69214,0.7272543,6094.49,3802.0652,3.9502962,7.9900026
c1ccc2c(c1)c1ccccc1c1ccccc21,ClCCl,305.645,332.30194,0.03210947,3157.1138,3701.2585,4.0727553,10.9486065
CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc([N+](=O)[O-])cc3)ccc2-c2ccc(-c3ccc([N+](=O)[O-])cc3)cc21,Cc1ccccc1,381.24,478.41135,0.20720446,4686.3823,3321.1016,4.6217356,0.21063805
COc1ccc(-c2nc3ccccc3nc2C=CN2CCCC2)s1,Cc1ccccc1,436.83798,546.1429,0.2397276,4778.9585,2814.3362,4.0658736,5.154723
CCCCCCCCC(=O)Oc1cc2[nH]c(cc2CCOC)c2nc(ccc3[nH]c(cc3CCOC)c3nc1C(CCOC)=C3)C(CCOC)=C2,Cc1ccccc1,658.82324,673.7998,0.20900565,2563.5317,957.9822,4.544624,9.659158
CCN(CC)c1ccc2c(c1)oc(=O)c1cnc3c(cnn3-c3ccccc3)c12,CO,409.7082,459.66763,0.3853862,2053.4634,2139.4631,4.522516,6.742447
O=c1c2ccccc2n2c3ccccc3c(=O)c3cc(-c4ccccc4)cc1c32,CN(C)C=O,445.76596,449.90503,0.8230167,1632.7881,1181.6797,4.283094,10.262689
c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(N5c6ccccc6[Si](c6ccccc6)(c6ccccc6)c6ccccc65)cc4)cc3)n2)cc1,Cc1ccccc1,362.53046,454.1623,0.5314207,4208.865,3403.3684,4.2693167,23.326578
CCC12C(=C3C(=C4c5ccc(-c6ccc(C)s6)cc5S(=O)(=O)C41CC)C(F)(F)C(F)(F)C3(F)F)c1ccc(-c3ccc(C)s3)cc1S2(=O)=O,CC#N,502.72958,606.47925,0.75421023,3869.0986,3084.186,4.64558,5.6960735
CCn1c2sccc2c2c3nsnc3c3c4ccsc4n(CC)c3c21,CN(C)C=O,429.68225,541.57196,0.47089928,3700.0474,3403.1558,4.2219095,13.836567
O=S1(=O)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2C2(c3ccccc3-c3ccccc32)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc21,Cc1ccccc1,358.53503,427.2377,0.833776,4290.3477,3084.9856,4.6282535,9.226635
CN(C)c1ccc(C#Cc2ccc3c(N(C)C)cc(-c4ccccc4)cc3c2)cc1,CCO,339.2469,472.3491,0.22785637,6471.2686,4519.6055,4.734739,0.15398884
CC1(C)CC(C=Cc2cn(-c3ccccc3)nc2-c2ccccc2)=CC(=C(C#N)C#N)C1,Cc1ccccc1,418.83063,502.57523,0.12572336,4606.4824,3220.1309,4.55914,0.9589386
CCCCN(CCCC)c1ccc(C#Cc2cc(C#Cc3ccc(C#N)cc3)c(C#Cc3ccc(C#N)cc3)cc2C#Cc2ccc(N(CCCC)CCCC)cc2)cc1,c1ccccc1,448.8709,510.424,0.5794225,4436.341,2061.574,4.740758,2.5952692
COc1ccccc1-c1c(-c2ccccc2O)nc(-c2ccc(C(F)(F)F)cc2)n1-c1ccc(C)cc1,CC(C)O,300.31082,398.4682,0.1626796,6449.3936,4192.6826,4.3489957,4.9384456
O=C(O)c1c2ccccc2nc2ccccc12,C1CCOC1,366.9052,421.6947,-0.040133744,3762.1719,3627.706,3.791433,1.2013121
O=c1oc2ccccc2nc1-c1ccccc1,c1ccccc1,368.12338,444.2973,0.12733045,5783.8623,4197.329,4.129849,2.2386003
CCc1ccc2ccc(-c3ccccc3)nn12,CCc1ccc2ccc(-c3ccccc3)nn12,401.5362,459.92896,0.18930581,4241.5728,2781.3167,3.247813,17.383694
Cc1cc(=O)oc2cc([NH+]=CC=C3C=C(C(=O)O)NC(C(=O)O)C3)ccc12,O,489.69812,579.40295,0.12926055,3685.3772,2563.848,4.4498553,1.4171181
Cn1c(=O)c(N=Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(O)c2ccccc21,CCOC(C)=O,413.22266,487.1585,-0.0186539,5128.7383,4250.954,1.5866253,12.538723
CN(C)c1ccc(-n2c(-c3ccc(C#N)cc3)nc3ccccc32)cc1,CC#N,327.51294,474.45844,0.18623611,5808.963,4779.051,4.4649596,0.55142117
CC(C)[Si]1(C(C)C)c2cc(C#N)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21,CS(C)=O,386.5634,501.52658,0.50667304,5378.742,3641.4214,4.4998865,2.5718617
c1ccc2c(c1)-c1ccccc1C21c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)ccc2Sc2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc21,CN(C)C=O,323.32825,404.53973,0.64111817,4010.2903,3973.0576,4.681783,9.752262
Cc1cc(C)nc(N)n1,O,262.98178,332.64023,0.29507828,5204.936,3555.2227,3.20621,10.18573
O=C1OC(=O)c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)c3cccc1c23,CCCCCC,437.46005,515.3514,0.27099463,4282.103,2650.0142,4.164238,7.9340677
COc1ccc(C(=O)NN2C3=C(CC4=C2CCCC4=O)C(=O)CCC3)cc1,ClCCl,361.09995,430.40674,0.43000683,4681.48,3554.3987,3.6631608,6.354724
CC[N+]1(CC)CN2C(=N1)C(C(=O)O)=Cc1cc(F)ccc12,O,370.5016,458.149,0.5023994,5002.786,3891.9316,3.5933104,10.345492
CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(C(=O)c2cccnc2)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1,c1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(-n2c3ccccc3c3ccccc32)c1,403.2595,496.18164,0.79316723,5728.211,3328.1792,3.9863935,16.26944
c1ccc2c(c1)-c1ccccc1C21c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)ccc2Sc2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc21,c1ccc2c(c1)-c1ccccc1C21c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)ccc2Sc2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc21,342.55478,394.84818,0.4676469,5274.752,3541.8545,4.3367786,7.696007
CCCN=Cc1cc2ccc(N(C)C)cc2cc1OC,C1CCOC1,383.37454,447.79517,0.5460908,4688.4575,3022.525,4.4715524,3.9379947
C1=C(c2ccccc2)C(c2ccccc2)=CC1c1ccccc1,CS(C)=O,281.7909,348.67615,0.044415295,7644.5303,4230.036,4.172295,-0.66813374
c1ccc(-c2nc3ccccc3nc2-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1,C1CCOC1,362.1126,435.008,0.2928733,5198.594,3235.0635,3.8292758,7.707577
F[B-]1(F)n2c(Nc3cccc4cccnc34)ccc2C(c2ccccc2)=C2C=CC(Cl)=[N+]21,C1CCCCC1,543.17944,574.60675,0.2606836,2004.0817,1506.9597,4.7217393,1.7619758
Cc1ccc(O)c(-c2[nH]c(=O)n3c2-c2ccccc2C3=O)c1,CO,385.07666,487.73074,0.32227814,3779.221,3363.7856,4.0476637,8.100383
COc1ccc(-n2nc(C#N)c(N3CCC(N4CCCCC4)CC3)n2)cc1,CC#N,336.77805,420.56827,0.7116643,5030.256,3618.8315,4.0797663,8.3780985
Nc1ccc2c(c1)C(=O)N(C13CC4CC(CC(C4)C1)C3)C2=O,CS(C)=O,362.5901,500.25723,0.5733732,4617.1797,3714.1348,3.902234,12.903273
Clc1ccc(C=Cc2cnc3ccccc3n2)cc1,ClCCl,347.41196,455.13464,0.09131831,5890.336,4512.746,4.034339,0.8389311
N#Cc1ccc(-n2c(-c3ccc(-c4ccc(-c5nc6c7ccccc7c7ccccc7c6n5-c5ccc(C#N)c6ccccc56)c5ccccc45)c4ccccc34)nc3c4ccccc4c4ccccc4c32)c2ccccc12,N#Cc1ccc(-n2c(-c3ccc(-c4ccc(-c5nc6c7ccccc7c7ccccc7c6n5-c5ccc(C#N)c6ccccc56)c5ccccc45)c4ccccc34)nc3c4ccccc4c4ccccc4c32)c2ccccc12,357.4003,411.16364,0.9874247,9544.332,1648.276,4.169866,3.4906414
CC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4c(N(c5ccccc5)c5ccccc5)cc(c1)c2c34,CCCCCC,391.997,435.20856,0.3629183,3879.7222,1954.3022,4.278899,28.18761
c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5ccc6c(c7ccccc7n6-c6ccccc6)c54)cc3)n2)cc1,Cc1ccccc1,378.62772,449.55164,0.7349328,3404.8875,3372.057,4.7113824,9.897717
CS1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)[O-])c4ccccc4S3(C)C)=C2c2ccc(C(=O)O)cc2)N(CCCCS(=O)(=O)[O-])c2ccccc21,CS(C)=O,762.655,769.87366,-0.007018268,795.20654,100.002686,4.994786,-0.46352005
COc1ccc(C=Cc2cc(C=Cc3ccc(OC)cc3)nc(C=Cc3ccc(OC)cc3)n2)cc1,CCCCCCC,335.68503,389.09094,0.1503467,6983.1846,4436.4062,4.410137,-4.5174804
CSc1nccc(C=Cc2ccc(N(c3ccccc3)c3ccc(C=Cc4ccnc(SC)n4)cc3)cc2)n1,ClCCl,421.18036,539.6437,0.53421766,4815.6763,3210.0405,4.4890447,6.3773527
O=[N+]([O-])c1ccc(C=Cc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)cc1,O,358.91937,496.8283,0.09269166,6420.6147,4058.2405,4.380112,-0.6647911
C(=Cc1ccccc1)c1ccccc1,CCOC(C)=O,291.16214,335.10577,0.09573439,6255.29,4270.821,4.229114,4.177062
CCCCn1c(-c2ccc(-c3nnc(-c4ccccc4)o3)cc2)nc2c3ccccc3c3ccccc3c21,CCCCn1c(-c2ccc(-c3nnc(-c4ccccc4)o3)cc2)nc2c3ccccc3c3ccccc3c21,373.17035,457.26245,0.34576014,6077.216,4375.1943,4.311901,2.9088473
Nc1ccc2c(c1)C(=O)NC2=O,O,353.50342,480.53378,0.3313121,4613.8657,3347.4045,3.845013,9.6405945
N#Cc1cc2ccc(cc2)c2cccc3cccc(c4ccc(cc4)cc(C#N)c4ccc(cc4)c4cccc5cccc(c6ccc1cc6)c54)c32,Cc1ccccc1,422.03275,456.65796,0.8628071,3284.2183,2545.2817,4.3734508,7.3467927
CN(C)c1ncc2nc(C#N)n(Cc3ccccc3)c2n1,C1COCCO1,347.7221,411.18564,0.65195405,4688.0137,3339.1782,4.121308,8.897667
COc1cc(N(c2ccccc2)c2ccccc2)ccc1C=C(C#N)C#N,CC#N,445.02356,561.729,-0.028878659,3169.296,3330.6113,4.648326,2.0624566
Cc1cnc(NC(=O)C2=C([O-])c3ccccc3S(=O)(=O)N2C)s1,CCCO,356.73044,455.6701,0.043167293,5739.0303,5279.189,4.140987,2.1519504
CC1(C)CC(=O)C2=C(C1)Oc1ccc3ccc(O)cc3c1C2c1ccccn1,CC#N,305.50677,340.17114,-0.049424708,4610.3613,3735.3638,3.8463378,5.2412887
CNc1cc2nc3cc(Br)c(Br)cc3nc2cc1NC,CCO,456.52048,530.8376,0.10815428,3814.7686,2923.2104,4.38004,2.094263
COc1ccc(-c2nc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)[nH]2)cc1,CO,299.19196,388.74374,0.34789056,5020.4165,3846.8901,4.39028,2.0456643
Nc1ccc2c(ccc3[n+]2[B-](F)(F)n2c-3cc3c4ccccc4c4ccccc4c32)c1,ClCCl,528.06116,599.9563,0.57347107,3564.1323,2279.5662,4.393198,6.4432654
CCCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCCCCC)c(OCCCCCCCCCC)c3)c3nc4c5ccccc5c5ccccc5c4nc23)cc1OCCCCCCCCCC,Cc1ccccc1,438.76096,520.77423,0.286609,4115.1426,1910.046,4.329899,11.546012
COC(=O)c1[nH]c(-c2ccc([N+](=O)[O-])cc2)c2nnc3ccc(OC)cc3c12,ClCCl,389.83868,507.42096,0.09514898,4890.4053,4109.9326,3.8870006,4.983239
COc1cn2cc(-c3ccc(C#N)cc3)[n-][n+]2c1,ClCCl,387.74353,464.83502,0.33370647,4187.258,3607.9373,3.9038117,4.0920525
Nc1cccc2c1C(=O)c1ccccc1-2,C1CCCCC1,404.68732,478.2023,-0.059722006,4690.825,3653.0159,3.7571714,1.8773236
CCOC(=O)C=CC1=Cc2c(-c3ccccc3)oc(-c3ccccc3)c2C=C(C=CC(=O)OCC)C1,ClC(Cl)Cl,391.34946,487.41205,0.17754085,5902.545,3325.4893,4.57152,-1.3514333
c1ccc2cc3c4c(ccc3cc2c1)-c1cccc2cccc-4c12,CCCCCCC,452.08792,496.9507,0.3837291,2526.798,2412.4043,4.1487265,11.512362
CCCCCC(CC)C1(C(CC)CCCCC)c2ccccc2-c2ccc(C#Cc3cc(C#Cc4ccc5c(c4)C(C(CC)CCCCC)(C(CC)CCCCC)c4ccccc4-5)c4ccc5c(C#Cc6ccc7c(c6)C(C(CC)CCCCC)(C(CC)CCCCC)c6ccccc6-7)cc(C#Cc6ccc7c(c6)C(C(CC)CCCCC)(C(CC)CCCCC)c6ccccc6-7)c6ccc3c4c65)cc21,CCOC(C)=O,488.6314,514.8618,0.5414249,3034.7249,1075.575,4.901806,4.0015416
CC(=O)c1ccc(C#Cc2ccc3c(N(C)C)cc(-c4ccccc4)cc3c2)cc1,ClCCl,370.42844,505.73376,0.3428304,5803.371,3721.1914,4.925855,1.4278083
COc1ccc(-c2csc(C(C#N)=Cc3ccc(C#N)cc3)n2)cc1,CC#N,377.61145,552.6329,0.14998296,5212.087,3452.8342,4.0008097,4.857341
CCCCCCCCCCCCCCCC[n+]1ccc(C=Cc2ccccc2O)cc1,ClCCl,487.98618,569.23975,0.22336595,3715.2654,2482.9753,4.400652,2.7205176
CCCCCCOc1cc(C=C(C#N)C#N)c(OCCCCCC)cc1C=C(C#N)C#N,CCCCCCOc1cc(C=C(C#N)C#N)c(OCCCCCC)cc1C=C(C#N)C#N,441.71045,577.4506,0.11227262,3951.931,2295.1191,3.754402,2.354733
CCN(CC)c1ccc([N+]2=Cc3ccc4c5c(ccc4c3O[B-]2(c2ccccc2)c2ccccc2)C=[N+](c2ccc([N+](=O)[O-])cc2)[B-](c2ccccc2)(c2ccccc2)O5)cc1,ClCCl,554.1107,663.3884,0.36807773,3671.123,3060.2085,4.254642,11.776198
COc1cccc2cc(-c3cc4cccc(OC)c4oc3=O)oc12,CCOC(C)=O,342.92444,432.45404,0.3999151,6148.468,4808.591,4.3204694,4.0176883
Cc1cn2cc(-c3ccc(C#N)cc3)[n-][n+]2c1,ClCCl,384.60504,457.15405,0.24358632,4204.3545,3818.2222,3.782259,4.634981
N#Cc1cc2nc3c(nc2cc1C#N)C1c2ccc(N(c4ccccc4)c4ccccc4)cc2C3c2ccc(N(c3ccccc3)c3ccccc3)cc21,Cc1ccccc1,424.35416,518.62646,0.40628254,3942.9946,2709.5828,3.9317183,8.936402
CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(C(=O)c2ccncc2)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1,C1CCOC1,373.35828,529.60443,0.10072553,5068.771,3401.1064,4.119216,5.063819
O=C([O-])c1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3,CCCCO,542.095,577.2737,0.994112,1272.0425,1326.1924,4.9714456,5.409486
CC(C)(C)c1cc2ccc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc4c5nc6cc(C#N)c(C#N)cc6nc5c(c1)c2c34,C1CCOC1,531.09985,715.6917,0.2168247,4615.0493,3093.5388,4.2202635,9.610947
CCOC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccccc1,CCOC(C)=O,350.27844,422.06818,0.10218164,4036.4797,4676.337,4.473306,3.348949
C#CCN1C(=O)C(=Cc2cc(OC(C)C)ccc2OC(C)C)N=C1C,CCOC(C)=O,364.14316,491.35928,0.039585322,8282.239,3654.6155,3.8203497,3.737756
Cc1cc(C)c(B(c2ccc(-c3ccc(-c4nc5c6ccccc6c6ccccc6c5[nH]4)cc3)cc2)c2c(C)cc(C)cc2C)c(C)c1,CC(C)=O,377.70868,480.10452,0.5315239,4201.4688,3869.0557,4.4851236,7.8346214
CCn1c(-c2ccc(OC)cc2)c(-c2ccc3ccccc3c2)c(-c2ccc3ccccc3c2)c1-c1ccc(OC)cc1,CCOC(C)=O,291.4934,390.95874,0.36657628,5741.018,3989.8206,4.48536,10.074299
O=C(c1ccc(C(=O)c2ccc(N3c4ccccc4Oc4ccccc43)cc2)cc1)c1ccc(N2c3ccccc3Oc3ccccc32)cc1,c1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(-n2c3ccccc3c3ccccc32)c1,415.79672,568.834,0.8779274,5079.364,3203.5986,2.814245,44.63414
COc1ccc(C(=O)C=C2C(=O)Nc3ccccc32)c(OC)c1,CC(C)O,337.53262,398.17123,0.21470831,4015.0522,4208.898,4.086921,4.0399446
CC12SC(=O)C=C1c1nc(-c3ccc(Cl)cc3Cl)[nH]c1C1=CC(=O)SC12C,CC#N,426.92874,509.91278,0.09495035,4589.382,2790.6523,3.8959255,1.208786
CC1=CC(c2ccc3cc(N(C)C)ccc3c2)=[O+][B-](F)(F)O1,CS(C)=O,470.4602,625.2507,0.36350304,3778.1277,3311.737,4.611276,1.654737
Cc1cc(C2=C(c3cc(C)sc3C)S(=O)(=O)c3ccccc32)c(C)s1,CC(C)=O,349.21838,463.59067,0.019135237,5288.866,3685.926,4.1962,5.6541862
CC1=C(C(C)(C)C)C(C)=[N+]2C1=C(C)c1c(C)c(C(C)(C)C)c(C)n1[B-]2(F)F,CCOCC,508.78723,550.1503,0.47980094,1332.9478,2033.168,4.910073,1.9299812
C#CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12,Cc1ccccc1,316.1102,348.6836,0.13153693,3315.1562,3458.3848,3.3881621,27.40344
CCCCCCCCC1(CCCCCCCC)c2cc3c(cc2-c2sc(-c4ccc(C=C5SC(SCC)=NC5=O)c5nsnc45)cc21)C(CCCCCCCC)(CCCCCCCC)c1cc(-c2ccc(C=C4SC(SCC)=NC4=O)c4nsnc24)sc1-3,C1CCOC1,599.48456,684.1113,0.103317246,3374.4622,1776.0862,4.790002,1.1898427
N#CC=Cc1ccc2ccc3cccc4ccc1c2c34,CCOC(C)=O,376.36487,423.35785,0.5048672,3171.0457,2622.3687,4.5199237,3.8378916
F[B-]1(F)n2c(nc(-c3ccccc3)c2-c2ccccc2)-c2cccc[n+]21,ClCCl,413.41693,531.84076,0.19793673,4511.323,3396.4172,4.235481,3.5562658
CCOC(=O)c1c(-c2cc3cc(OC)ccc3oc2=O)nn(-c2cccc(C)c2)c1C(=O)OCC,ClCCl,345.14197,439.18588,0.25648284,5406.761,4311.484,4.260803,5.6368933
N#Cc1ccc(CC(N)C(=O)O)cc1,CCCO,257.40182,293.8816,0.04641041,4585.7114,5066.1045,4.162075,6.681176
CCC(C)(C)c1ccc(-c2ccc(-c3ccc(C(C)(C)CC)cc3)cc2)cc1,C1COCCO1,289.91302,345.89557,0.6380888,5253.3516,3107.2468,4.707973,4.495966
c1ccc2c(c1)c1ccccc1n2-c1ccc2cc(-c3ccc(-c4ccc(-c5cc6ccc(-n7c8ccccc8c8ccccc87)cc6o5)cc4)cc3)oc2c1,Cc1ccccc1,356.67273,399.8149,1.1002812,4445.7476,3228.872,4.779879,2.7498407
CCCCC[n+]1ccc(C=Cc2ccc(N(C)C)c3ccccc23)c2ccccc21,ClC(Cl)Cl,524.45276,690.0001,0.13356021,5266.1577,1736.4982,4.2905903,6.447367
CCCCCCCCCCCCOc1cc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)c3cc(-c5ccc(NC(=O)c6cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c6)cc5)ccc3-4)cc2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC,C1CCOC1,370.76685,562.6945,0.11906527,5610.971,3851.9746,4.4701943,-2.1326423
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1,C1CC[C@H]2CCCC[C@H]2C1,839.99084,702.28,0.27305654,396.15723,-551.23047,4.181144,21.201462
O=S(=O)([O-])c1ccc(C=Cc2ccc(-c3nnc(-c4ccc(C=Cc5ccc(S(=O)(=O)[O-])cc5S(=O)(=O)[O-])cc4)o3)cc2)c(S(=O)(=O)[O-])c1,CN(C)C=O,348.1795,420.62067,0.65796816,4504.3467,3062.2896,3.820788,25.252441
O=C1Nc2ccccc2C1=CC(=O)c1ccc(Cl)cc1Cl,CCCCO,330.17883,399.57477,0.11715709,4719.8965,4798.357,3.8915749,6.7113776
C(=Cc1cc(C=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)nc(C=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)n1)c1ccc(N(c2ccccc2)c2ccccc2)cc1,CCCCCCC,399.54068,429.09732,0.7268591,4452.443,2539.6812,4.835992,5.5113106
c1ccc2cc3cnccc3cc2c1,CCO,358.71155,385.75003,0.27785036,2806.18,3494.2212,3.8829856,7.7077928
CCN(CC)c1cccc2c1ccc1c(=O)oc(-c3ccc(C(F)(F)F)cc3)cc12,CCCO,396.51538,580.2487,0.31064036,7421.657,2997.8713,4.2470527,4.2910395
c1ccc(-c2ccc3c4ccc(-c5ccccc5)c5c(-c6ccccc6)ccc(c6cccc2c63)c54)cc1,ClCCl,470.75095,491.86832,0.8178215,2791.7188,1732.0717,4.6033626,4.1810417
c1ccc(-c2pc3ccccc3s2)cc1,CC#N,319.6349,414.11542,0.07677117,6171.1836,5121.7783,4.6478024,-1.9147477
CC(=O)c1ccc(-c2cnc3nn4ccccc4c3n2)cc1,C1CCOC1,399.53818,453.5209,0.5787213,4582.1777,2985.604,4.0250077,3.292491
CCCCCCCCN1c2ccccc2Sc2cc(C=Cc3ccc(N(c4ccc(C=Cc5ccc6c(c5)Sc5ccccc5N6CCCCCCCC)cc4)c4ccc(C=Cc5ccc(C=Cc6ccc(N(c7ccc(C=Cc8ccc9c(c8)Sc8ccccc8N9CCCCCCCC)cc7)c7ccc(C=Cc8ccc9c(c8)Sc8ccccc8N9CCCCCCCC)cc7)cc6)c6nsnc56)cc4)cc3)ccc21,CN(C)C=O,512.8883,690.161,0.11065002,4182.369,2654.228,4.597664,-0.0051226616
COc1ccc2cc(-c3ccc(S(C)(=O)=O)cc3)oc(=O)c2c1,ClC(Cl)Cl,343.62808,414.12662,0.37969312,6826.202,3962.588,4.1396904,2.54881
COc1ccc(C2=CC(c3ccc4ccccc4c3)=[O+][B-](C(C)=O)(C(C)=O)O2)cc1,ClC(Cl)(Cl)Cl,408.5486,443.88467,0.782478,3545.2637,2399.9116,4.576012,6.929138
Cc1ccc(C(=O)C=C2C(=O)Nc3ccccc32)cc1,O,315.61105,401.85126,0.17529792,4247.011,4528.288,3.6034102,4.5490303
N#Cc1ccc2cc[nH]c2c1,OCC(F)(F)F,289.1275,365.5265,0.14311986,5870.13,5371.8066,4.2226396,-0.17523527
CC(=O)O[B-]1(OC(C)=O)OC(C=Cc2cccc3ccccc23)=CC(C=Cc2cccc3ccccc23)=[O+]1,CC#N,449.47574,535.3303,0.5042131,3953.1506,2700.85,4.518209,3.9841518
CN(C)c1ccc2nc(-c3ccccc3)sc2c1,CO,364.24734,493.7579,0.70131624,5659.5576,3655.0432,4.2715816,1.9275947
CCOC(=O)c1sc(-c2ccc(-c3cc(-c4cccs4)c(C(=O)OCC)s3)s2)cc1-c1cccs1,ClCCl,387.8906,472.65134,0.19326553,4773.5044,3467.3962,4.3859367,1.2760067
CCCCCCn1c(=O)c2c3[nH]c4ccccc4[nH]c3c3c(=O)n(CCCCCC)c(=O)c3c2c1=O,ClCCl,413.8637,531.44824,0.46370077,5575.153,3131.8584,4.042893,11.416073
COc1ccc(N2c3cc(OC)ccc3N=c3cc4c(cc32)=Nc2cc(C(C)(C)C)cc(C(C)(C)C)c2O4)cc1,CC#N,525.1819,615.7608,0.20419922,2729.4868,2398.891,4.4643507,2.4357696
CN(C)c1ccc(C=Cc2nc(C=Cc3ccc(N(C)C)cc3)c3ccccc3n2)cc1,CC#N,420.72574,584.83374,-0.0140321255,4911.5166,3463.6575,4.6382675,1.6775336
CCn1c(-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc2)c(-c2ccc3ccccc3c2)c(-c2ccc3ccccc3c2)c1-c1ccc(-c2ccc3ccc4cccc5ccc2c3c45)cc1,CCn1c(-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc2)c(-c2ccc3ccccc3c2)c(-c2ccc3ccccc3c2)c1-c1ccc(-c2ccc3ccc4cccc5ccc2c3c45)cc1,395.47043,476.98224,0.9426141,6077.169,3353.7246,4.4288735,12.696487
CC[n+]1c(C=C2C(=O)C(C=C3N(C)c4ccc(Cl)cc4C3(C)C)=C2[O-])[se]c2ccccc21,ClC(Cl)Cl,656.1959,670.0493,0.19707601,867.85864,827.938,5.262041,2.027061
CC[N+]1(CC)CN2C(=N1)C(C(=O)O)=Cc1cc(OC)c(OC)cc12,O,376.92416,470.64975,0.46148333,4850.921,3981.8687,3.6807096,9.1592455
COc1cc(-c2nnc(-c3ccc4ccc5cccc6ccc3c4c56)o2)cc(OC)c1OC,C1CCOC1,375.3249,427.34262,0.5394489,4139.6553,3204.6018,4.3734245,3.5448554
C[Si](C)(C)c1ccc2ccc3cccc4ccc1c2c34,ClCCl,350.3483,380.99503,0.33923486,1914.2537,1292.3756,4.3654404,80.55432
CN(C)c1ccc(C=CC(=O)O)cc1,c1ccccc1,360.73547,404.04855,0.1421273,4481.344,2773.8994,4.399167,9.445787
CC1=NN(c2ccccc2)C(=O)C1=Cc1cn(-c2ccccc2)nc1-c1ccccc1,CO,351.1771,429.36957,0.026964694,4253.4854,5908.3984,4.5685787,3.2871041
Cc1ccc2-c3ccc(C=Cc4cccn4C)cn3->[Zn+2]<-n2c1,CC#N,410.42847,579.09595,0.3486234,5211.792,3760.7078,4.372472,4.708975
CN(C)c1cc2c(cc1F)c(=O)c1cc(F)c(N)cc1n2C,CCO,383.68777,456.82825,0.3224947,4385.627,3289.3457,4.284449,3.759804
CCCCCCN1C(=O)c2cccc3c(-c4ccc(-c5cc(-c6cccc7ccccc67)nn5-c5ccccc5)s4)ccc(c23)C1=O,CCCCCCN1C(=O)c2cccc3c(-c4ccc(-c5cc(-c6cccc7ccccc67)nn5-c5ccccc5)s4)ccc(c23)C1=O,420.4921,527.81903,0.2045475,6052.8994,2985.7778,4.221961,4.4032207
Fc1ccc(-c2cc3ccc4cc(-c5ccc(F)cc5)cc5ccc(c2)c3c45)cc1,Cc1ccccc1,396.95633,432.08545,0.04076174,2955.8594,2329.08,3.2447536,75.73419
O=C(O)c1ccc2cc3cc(C(=O)O)ccc3cc2c1,C1CCOC1,387.5557,419.41516,0.9214824,2568.5354,1796.7194,4.35466,7.6908627
c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4n[se]nc34)cc2)cc1,c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4n[se]nc34)cc2)cc1,478.64572,614.0019,0.27721795,4997.98,2423.8433,4.204163,8.382647
CC(=O)Nc1ccc(O)cc1,CCCCO,283.34784,334.3186,-0.020059884,4503.6406,4816.3228,4.1449795,11.435425
CC(C)c1cc(C(C)C)c(B2c3ccccc3Oc3cc(-n4c5ccccc5c5ccc6c(c7ccccc7n6-c6ccccc6)c54)ccc32)c(C(C)C)c1,Cc1ccccc1,391.99585,412.41052,0.68810546,2331.1755,2487.2517,4.363236,14.561041
CN(C)c1ccc(-c2cccc3nsnc23)cc1,CN(C)c1ccc(-c2cccc3nsnc23)cc1,433.17725,584.7579,0.08039823,4594.8843,3675.011,3.72251,9.632332
Cc1oc2c(Cl)cc3c(C)cc(=O)oc3c2c1C,C1COCCO1,332.066,403.38757,-0.08668131,5824.9746,5534.9277,3.7018614,1.4293809
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1,CO,717.4507,667.8595,-0.012674779,1486.1013,-86.397705,3.675136,18.971037
N#Cc1ccc(C=C2C=C(c3ccccc3)OC2=O)cc1,C1COCCO1,408.95105,515.37976,0.16289797,4905.114,3848.296,4.3337626,1.2087097
COc1ccc2c3c(cccc13)C(=O)N(C)C2=O,CS(C)=O,382.98813,462.39606,0.29667658,3374.283,3356.1091,3.9689693,7.3389697
COc1ccc(C#Cc2ccc(C#Cc3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)cc2)cc1,CCO,344.2646,421.9936,0.54317576,5768.631,4758.6567,4.569067,-3.7997918
N#Cc1nn(-c2ccccc2C(F)(F)F)nc1N1CCCC1,CC#N,342.6509,419.11334,0.8265165,4968.1396,3324.7092,3.9600933,14.930981
N#CC(=Cc1ccccc1)c1nc2ccccc2s1,C1CCCCC1,359.37714,409.56,-0.13711807,5102.6577,5531.4995,2.0319839,9.433644
COc1ccc(C=Cc2cc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)nc(C=Cc3ccc(N(C)C)cc3)n2)cc1,CC(C)=O,419.30573,544.92725,0.36243284,4645.4053,3555.7915,4.692595,1.6938658
c1ccc2ccccc2c1,C1CCCCC1,290.68457,333.91415,0.37924695,4458.947,2738.3154,3.6594746,137.63933
CN(C)c1ccc(C#Cc2ccccc2)cc1,CCCCCCCCCCCCCCCCCl,318.71628,343.87195,0.28982157,5931.998,3565.0505,4.7936354,6.575252
CC1=CC(C)=[N+]2C1=C(c1c(F)c(F)c(NCCNP(=O)(OC(C)C)OC(C)C)c(F)c1F)c1c(C)cc(C)n1[B-]2(F)F,CC#N,495.22858,517.69617,0.47059152,1303.8604,1087.43,4.9161487,5.2624984
CN(C)c1ccc(C#Cc2ccccc2)cc1,CC1CCCO1,324.5863,385.72906,0.293678,5684.9966,4747.636,4.4055295,2.916925
COc1cc(C=CC2=CC(C=Cc3ccc(O)c(OC)c3)=[O+][B-](F)(F)O2)ccc1O,CS(C)=O,510.09467,583.6554,0.14764701,3495.8657,2675.1016,4.749529,0.34143257
COc1cccc2cc(-c3ccc([N+](=O)[O-])cc3)c(=O)oc12,ClC(Cl)Cl,317.89932,432.5088,-0.04461503,7590.8477,5102.0034,4.2876644,0.21998644
CN(C)c1ccc(C=Cc2ccc(-c3nnc(-c4ccc(-c5cc6ccccc6s5)cc4)o3)cc2)cc1,CCCCCCCCCCO,363.31238,444.70984,0.26248035,5841.6836,3949.7258,4.6492257,2.5315652
CCCN1C(=Cc2c(-c3ccc(N(C)C)cc3)c(=O)c2=O)C=Cc2ccccc21,Cc1ccccc1,412.03482,482.4006,0.03761983,3747.457,2842.368,4.5455327,0.85462284
CC(=NNc1ccc(C#N)cc1)c1cccc(C(C)=NNc2ccc(C#N)cc2)c1,CCCCCC,374.77872,441.85016,0.051359266,4000.0647,2932.3933,4.688219,-0.297616
N#Cc1ccc(N=Nc2cc3c4c(c2)CCCN4CCC3)cc1,CCOC(C)=O,482.04205,552.285,0.06090215,4092.981,2204.2822,4.5233564,3.4498696
O=c1cc(COc2ccc(I)cc2)c2c(ccc3ccccc32)o1,CC#N,342.71683,426.14456,-0.00053703785,6214.9395,4395.5576,4.1350164,1.7496266
CC1(C)Nc2cc(Cl)ccc2-c2[nH]c3ccccc3c(=O)c21,C1CCOC1,409.1355,484.4114,0.2845726,4392.809,3037.383,4.021942,7.408909
NNC(=O)NNN1C(=O)c2cc(S(=O)(=O)[O-])cc3c(N)c(S(=O)(=O)[O-])cc(c23)C1=O,CCCCCCCCO,395.30255,462.2271,0.3241494,3597.664,3430.822,4.0113196,4.3513937
C[n+]1ccn(CCCCc2ccc3c(c2)c2ccccc2n3-c2cc(C#N)c(C#N)cc2F)c1,C[n+]1ccn(CCCCc2ccc3c(c2)c2ccccc2n3-c2cc(C#N)c(C#N)cc2F)c1,365.3635,501.12872,0.21683863,6528.08,4360.0044,3.9931734,10.998769
COc1ccc(C=CC2=CC(C=Cc3ccc(OC)cc3)=[N+]3C2=C(c2ccc(-c4ccc5ccccc5n4)s2)c2c(C=Cc4ccc(OC)cc4)cc(C=Cc4ccc(OC)cc4)n2[B-]3(F)F)cc1,C1COCCO1,668.4264,709.9204,0.3305033,2055.1929,1416.3115,4.8902082,2.6553588
O=C1c2ccccc2-c2ccccc21,C1CCCCC1,378.80664,475.91785,0.005925834,5984.334,4956.911,3.037756,7.553669
CC(=O)Nc1ccc(S(=O)(=O)O)c(N=Nc2c(O)c3ccccc3n(C)c2=O)c1,CS(C)=O,426.75006,502.43323,0.11064121,4926.0825,3544.915,1.573533,9.6089945
CC[n+]1ccc2ccccc2c1C=Cc1c([O-])ccc2ccc(=O)oc12,ClC(Cl)Cl,591.3509,635.16003,0.21212405,2707.488,1701.6049,4.6119204,5.0384054
CCN1C(=CC2=C([O-])C(=Cc3[se]c4ccccc4[n+]3CC)C2=O)[Se]c2ccccc21,CC(C)O,656.5625,680.6349,0.0931896,783.50146,630.76196,5.22894,4.1347866
CN(C)c1ccc(C2=Cc3cccc[n+]3[B-](F)(F)O2)cc1,CO,418.9098,519.82434,0.30485785,3329.8945,3438.832,4.464958,-1.0476861
F[B-]1(F)n2c(c(-c3ccccc3)c3c2C2=Cc4ccccc4OC2CC3)C=C2C(c3ccccc3)=C3CCC4Oc5ccccc5C=C4C3=[N+]21,ClC(Cl)Cl,639.5167,663.7557,0.6618154,1270.3213,1286.78,4.8610907,5.5344024
O=c1c2cc(Cl)ccc2nc2n1[B-](F)(F)[n+]1ccccc1-2,CC#N,339.75708,432.95245,0.89191216,6771.959,4771.9746,4.3568234,8.518279
COc1ccc2n1[B-](F)(F)[N+]1=C(c3ccccc3)C=CC1=C2c1ccc(C)cc1,Cc1ccccc1,533.56714,552.55505,0.16121706,992.7366,957.60474,4.7388425,2.2669315
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)[nH]c1=S,CCO,430.16293,510.04614,0.09788826,4610.4307,3031.3503,3.9819982,3.824954
CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(C#Cc2ccc(C=C(C#N)C#N)cc2)cc1,Cc1ccccc1,399.26294,481.0838,0.42650893,5736.251,3264.6965,4.3112707,5.7755957
CC[Si](C)(C)c1cc2ccc3cccc4ccc(c1C(=O)NC(C)(C)C)c2c34,ClC(Cl)Cl,370.7642,374.54068,0.2085897,1210.0359,1632.0135,4.1700087,12.731161
C(=Cc1ncc(-c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)o1)c1cccc(N2CCCC2)c1,ClCCl,361.82108,484.65622,0.37381318,5339.5645,3852.4675,4.470983,2.2166686
O=C(c1ccncc1)c1ccc(-n2c3ccccc3c3ccccc32)cc1,CCCCCC,334.21466,424.14484,0.12082802,4266.314,3847.5308,4.1084237,10.739314
O=C1Nc2ccccc2C1=CC(=O)c1ccc([N+](=O)[O-])cc1,CC(C)(C)O,355.91797,446.99323,0.114781484,5491.2056,4102.2354,3.8794756,6.299836
O=C1C(=Cc2ccc3oc4ccccc4c3c2)S(=O)(=O)c2ccccc21,CCOC(C)=O,376.60904,440.59946,0.07692775,4738.8794,3393.8892,4.5235305,1.4099245
N#CC(=Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2s1,CCOC(C)=O,348.761,446.25134,0.0832541,5835.1533,5558.4434,4.3028107,1.2437716
Cc1ccc(C2=C3C=CC=[N+]3[B-](F)(F)n3cccc32)cc1,OCC(F)(F)F,464.37454,523.4729,0.07263622,1972.9475,2119.2039,4.5717874,4.1014457
N#Cc1c(-c2ccccc2)cc(N2c3ccccc3Oc3ccccc32)cc1-c1ccccc1,Cc1ccccc1,418.04742,530.8238,0.2917114,4510.4116,3248.6316,3.5853412,15.8605175
CCCCCCc1ccc2c3c(ccc2c1)O[B-](c1ccccc1)(c1ccccc1)[N+](c1cc([N+]2=Cc4c(ccc5cc(CCCCCC)ccc45)O[B-]2(c2ccccc2)c2ccccc2)cc([N+]2=Cc4c(ccc5cc(CCCCCC)ccc45)O[B-]2(c2ccccc2)c2ccccc2)c1)=C3,Cc1ccccc1,455.1583,541.14233,0.33644795,4108.201,3062.7612,4.2831626,5.043583
N#Cc1cnc(-c2c3ccccc3cc3ccccc23)nc1,CCO,382.1093,494.80228,0.054586977,4648.7803,4779.415,3.9451098,3.1463168
C=CC12N=NC(C=C)(C3C4CCC(C4)C31)C1C3CCC(C3)C12,CC#N,257.5785,324.0923,0.13505726,2176.821,3065.9407,3.4297643,228.92604
Cc1cc(C)c(B(c2c(C)cc(C)cc2C)N2c3ccccc3C(C)(C)c3ccccc32)c(C)c1,Cc1ccccc1,399.39954,553.01855,0.9870592,3900.9211,2855.9204,3.5632973,47.04435
CCCCn1c2ccccc2c2ccc3c4cc(-c5ccc(OC)cc5)ccc4n(CCCC)c3c21,CCCCn1c2ccccc2c2ccc3c4cc(-c5ccc(OC)cc5)ccc4n(CCCC)c3c21,350.90546,431.4045,0.14371583,4296.1865,2273.5757,4.1742487,12.259243
Cc1ccc(-n2c(-c3ccc(C(F)(F)F)cc3)nc(-c3ccccc3O)c2-c2ccccc2O)cc1,ClCCl,279.4744,383.30338,-0.036253422,6845.016,5513.661,4.2705326,2.6634698
COCCOCCOc1ccc(OCCOCCOC)c(C=O)c1,CNC=O,342.5628,454.74573,0.17639863,4947.817,3736.8765,3.617722,5.4686403
Cc1ccccc1C1=C2C=c3c(oc4ccc(C(C)(C)C)cc34)=[N+]2[B-](F)(F)n2c1cc1c3cc(C(C)(C)C)ccc3oc12,C1CCCCC1,581.94977,586.9967,0.88666606,673.303,856.13086,5.284023,3.5880969
COC(=O)C(Cc1ccc2oc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)nc2c1)NC(=O)OC(C)(C)C,CC(C)=O,365.34393,455.27478,0.6407016,4225.318,3596.9443,4.4612126,4.817088
CN(c1ccccc1)c1ccc(C=C2C(=O)c3ccccc3S2(=O)=O)cc1,CS(C)=O,466.59586,567.99976,-0.12693015,2976.7834,3749.7998,4.730754,3.640097
COc1ccccc1-c1nc2c3ccccc3c3ccccc3c2n1-c1ccc(C)cc1,Cc1ccccc1,332.00623,366.15897,0.37262076,4168.53,2998.9998,3.770337,19.793337
COCCOCCOCCOc1ccc(C=Cc2c(I)c(C)c3n2[B-](F)(F)[N+]2=C(C)C(I)=C(C)C2=C3c2cc(OC)cc(OC)c2)cc1,CS(C)=O,579.4627,613.633,0.26148897,1886.5397,1461.6847,4.558694,1.2512321
CC[N+]1(CC)CN2C(=N1)C(C(=O)O)=Cc1cc(Oc3ccccc3)ccc12,O,374.0028,466.88367,0.4557496,4895.2573,3800.452,3.6275332,9.385921
Oc1ccc(N=Cc2ccccc2Oc2ccccc2)cc1,CCOC(C)=O,344.03296,405.48297,-0.09119785,5076.3496,4762.316,3.902419,1.2513466
CCOC(=O)c1[nH]c(C)c(C=CC2=[N+]3C(=C(c4cc(OC)cc(OC)c4)c4c(C)c(I)c(C=Cc5c(C)[nH]c(C(=O)OCC)c5C)n4[B-]3(F)F)C(C)=C2I)c1C,C1CCOC1,664.80554,697.9732,0.1963504,1052.4995,1263.0436,4.812185,3.0728552
CCCCCCCCCCCCCCCC[n+]1ccc(C=Cc2ccccc2O)cc1,CCCCCC,471.7938,536.43616,0.19677132,3574.9456,2525.457,4.2882423,1.0903587
CN(C)c1ccc(C2=Nc3scc(-c4ccc(C#N)cc4)[n+]3[B-](F)(F)O2)cc1,CC#N,404.4174,487.1945,0.09789705,3069.3237,3353.8335,4.7096796,6.860191
C=CCOC(=O)C(C#N)=C1C=C(C=Cc2ccc(N(C)C)cc2)OC(C=Cc2ccc(N(C)C)cc2)=C1,C1COCCO1,478.11905,541.3104,0.25044805,3583.6274,2197.275,4.66724,0.654469
CO[Si](c1c2ccccc2cc2ccccc12)(c1c2ccccc2cc2ccccc12)c1c2ccccc2cc2ccccc12,ClC(Cl)Cl,392.48288,419.8767,-0.029175937,3210.6055,3455.0986,4.364961,-4.6339917
CCCCCCN(c1ccccc1)c1ccc2c(c1)C(CC)(CC)c1cc(C=Cc3ccc(C=C(C#N)C(=O)O)s3)ccc1-2,ClCCl,447.0107,584.53174,0.38812608,5137.371,4720.6543,4.511135,0.88444567
COc1ccc(-c2ccc(-c3ccc(OC)cc3)c3nc(-c4ccccc4)c(-c4ccccc4)nc23)cc1,COc1ccc(-c2ccc(-c3ccc(OC)cc3)c3nc(-c4ccccc4)c(-c4ccccc4)nc23)cc1,397.31323,480.241,0.3384899,4511.1704,3058.787,3.7066298,8.748244
CC(=O)c1c2c(cc3c(N(C)C)cccc13)CCC2,CC#N,351.1583,591.3589,0.3449421,5845.6562,3749.7905,4.121513,6.494076
C(=Cc1ccnc2ccccc12)c1ccc(C=Cc2ccnc3ccccc23)cc1,CS(C)=O,371.3095,457.79733,0.43083185,4917.634,3462.5193,4.649124,-1.8934522
CN(C)c1ccc2nc(-c3ccc(C(=O)O)cc3)sc2c1,CS(C)=O,393.3137,555.3855,0.9467624,5734.3887,3887.878,4.25183,3.9464493
CCCCCCCCCCCCOc1cc2cc(N(C)C)ccc2cc1C=O,CCCCCC,371.40735,441.5343,0.54758614,4654.8477,2878.0552,4.0100136,3.668701
Cc1cc(O)c(C(C)C)cc1N=Cc1ccc(O)cc1,CC(C)O,342.95044,403.87466,-0.029748589,5554.118,4080.1064,4.336604,3.0839775
O=Cc1cc(N2CCCCC2)c2ccc3c(N4CCCCC4)cc(N4CCCCC4)c4ccc1c2c43,ClCCl,477.42346,574.5964,1.0082039,3964.869,1757.811,4.340309,7.300934
CCOC(=O)c1ccccc1-c1c2ccc(=[N+](CC)CC)cc-2oc2c1c(=O)oc1cc(N(CC)CC)ccc12,O,577.16003,643.2524,-0.052496582,2139.7742,1647.4222,4.7010336,3.5694294
CN(C)c1ccc(C2=Cc3ccc4ccccc4[n+]3[B-](F)(F)O2)cc1,ClC(Cl)Cl,473.47864,538.25323,0.8225418,2726.1055,2422.569,4.655613,4.533518
CCCCCCN(CCCCCC)c1ccc(C#Cc2ccc(N(CCCCCC)CCCCCC)cc2)cc1,ClCCl,352.2582,450.86096,0.34572065,4367.814,4051.6392,4.525458,-1.0534921
COc1ccc(C(=O)C=Cc2ccc(N(C)C)cc2)cc1OC,ClC(Cl)Cl,407.0416,500.5409,0.064546674,4067.6562,2974.8706,4.5482087,-1.6266551
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1,CCC(C)(C)O,653.62634,662.21655,-0.094783634,2213.6372,92.71387,4.2794356,9.25321
O=c1c2ccccc2[nH]c2ccccc12,O,392.6313,407.08765,0.6469294,2949.2183,2287.1426,3.9289868,5.884477
CN(C)c1ccc(/C=C/C=C2\CCCC2=O)cc1,Cc1ccccc1,397.0967,481.03925,0.08090806,4711.471,3233.5925,4.375763,3.0557191
CN(C)c1ccc2nc(-c3ccccc3)sc2c1,ClC(Cl)Cl,367.96866,467.32083,0.93411213,5106.4316,3219.7927,4.268487,1.9464908
COc1cc(C=C2SC(=O)NC2=O)cc(OC)c1O,OCC(O)CO,343.0551,436.95074,0.22051035,4869.104,6414.251,4.3529687,3.3033226
Clc1ccc(C=Cc2nc(-c3ccccc3)[nH]c2C=Cc2ccc(Cl)cc2)cc1,ClCCl,370.9665,461.00137,0.35622707,7222.9893,4043.721,4.578077,-1.1621966
N#Cc1coc2ccccc2c1=O,O,331.20975,454.02423,0.011805445,6762.9824,4316.1074,3.6015632,0.7766342
CN(C)c1ccc2nc3c(cc2c1)c(-c1ccccc1)nn3-c1ccccc1,CCCCCl,448.81744,498.30167,0.8328773,3307.004,2530.904,3.8086088,18.35787
F[B-]1(F)n2cccc2C(c2c3ccccc3cc3ccccc23)=C2C=CC=[N+]21,CCO,484.2616,515.85126,-0.12443453,1225.488,2054.6047,4.504877,1.3125329
CCOC(=O)c1ccc2nc(N)sc2c1,CC#N,299.29926,356.6666,0.41854388,4766.423,4296.6226,4.1485095,-0.053004265
Nc1cc[nH]c(=S)n1,CCOC(C)=O,303.88904,376.67114,0.10129677,9201.174,6255.5723,4.2389874,0.13448572
CCN(CC)c1ccc2cc(-c3cn4ccccc4n3)c(=O)oc2c1,CO,408.12738,493.18347,0.5147116,3658.3442,2977.7827,4.6285877,4.830143
Cc1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccc(S(=O)(=O)c2ccccc2)cc1C,Cc1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccc(S(=O)(=O)c2ccccc2)cc1C,341.7312,383.96725,0.5221242,4515.2256,3326.6753,4.1202555,4.395708
CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(-c2nc(-c3cccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c3)nc(-c3cccc(P(=O)(c4ccccc4)c4ccccc4)c3)n2)c1,CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(-c2nc(-c3cccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c3)nc(-c3cccc(P(=O)(c4ccccc4)c4ccccc4)c3)n2)c1,385.00134,494.85034,0.49414897,5490.105,3962.1223,4.0367546,16.299305
Cc1ccsc1-c1cc2c3cc(-c4sccc4C)c4nc(C(F)(F)C(F)(F)C(F)(F)F)nc5c(-c6sccc6C)cc(c6cc(-c7sccc7C)c7nc(C(F)(F)C(F)(F)C(F)(F)F)nc1c7c26)c3c45,C1CCOC1,506.92926,578.7523,0.5342634,3129.4414,2098.3494,4.6107297,8.336348
CN(C)c1ccc(/C=C/C=C2\CC/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1,CCCCOC(C)=O,463.9532,591.4087,0.30168214,4679.883,2919.5469,4.6115785,1.7796378
CCCCC1=Cc2c3ccc4cccc5ccc(c6cc(-c7ccccc7)n(c26)P1(=O)c1ccccc1)c3c45,ClC(Cl)Cl,419.89706,477.35007,0.54005253,3441.9165,2482.452,4.5037065,-2.0855088
CCN(CC)c1ccc2cc(-c3ccc(S(C)(=O)=O)cc3)oc(=O)c2c1,CN(C)C=O,369.10443,482.43027,0.59240025,6235.0186,3214.92,4.405028,6.8250785
Cc1ccc(-n2c(-c3ccccc3[NH-])[nH+]c3c4ccccc4c4ccccc4c32)cc1,Cc1ccccc1,341.05322,437.99347,0.086215556,4487.8813,3525.3542,3.921257,5.6357164
O=C1c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)cc3)cc2C(=O)c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)cc3)cc21,Cc1ccccc1,444.8202,628.2597,0.28199545,4381.5547,2479.7334,4.2139044,4.5264664
COc1ccc(OC)c(C=O)c1,NC=O,340.03732,459.80804,0.18130986,4693.756,4232.2207,3.6697934,8.609201
CC(C)(C)c1ccc(C2=c3c(c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc34)=[N+]3C2=C(c2ccccc2)c2c(-c4ccc(C(C)(C)C)cc4)c4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc5c4n2[B-]3(F)F)cc1,ClCCl,651.70966,700.2499,0.4387673,766.17114,1060.6108,4.946247,3.6126237
Cc1n[nH]c2c1C(c1ccc([N+](=O)[O-])cc1)C(C#N)=C(N)O2,C1CCOC1,280.0503,364.84412,0.22103637,3911.0999,1264.2686,3.7552578,20.285011
COC(=O)C(Cc1ccc2oc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)nc2c1)NC(=O)OC(C)(C)C,CN(C)C=O,321.29184,378.1184,0.87705505,4335.345,3622.141,4.3568387,3.3124962
C(=Cc1ccc2ccccc2c1)c1ccc(N(c2ccccc2)c2ccccc2)cc1,CCCCCC,370.66565,420.05685,0.56450844,4810.244,2664.2065,4.4445777,8.223999
N#CC(=CC=Cc1ccccc1)c1ccc([N+](=O)[O-])cc1,C1CCOC1,361.06824,494.15024,0.022023052,5816.6807,4388.743,3.947689,-0.38335514
CCCCCCN1C(=O)c2cc(C#Cc3ccncc3)c3c4c(cc(C#Cc5ccncc5)c(c24)C1=O)C(=O)N(CCCCCC)C3=O,CCCCCCN1C(=O)c2cc(C#Cc3ccncc3)c3c4c(cc(C#Cc5ccncc5)c(c24)C1=O)C(=O)N(CCCCCC)C3=O,485.20306,582.01807,0.1677655,5394.379,2429.7878,4.2969255,8.1792755
O=C(NN=Cc1ccccc1O)c1cc2ccccc2cc1O,C1CCOC1,367.95267,458.55017,0.010657877,4028.9521,4719.3584,4.008485,5.061547
O=C(C=Cc1cn(-c2ccccc2)nc1-c1ccccc1)c1c(O)c2ccccc2oc1=O,ClCCl,407.6612,494.87418,0.5060219,4076.528,3000.8723,4.589482,5.0909033
CC1=C(c2ccccc2)C(C)=[N+]2C1=C(c1ccccc1)c1c(C)c(-c3ccccc3)c(C)n1[B-]2(F)F,Cc1ccccc1,537.5379,583.78186,0.64475036,1783.3499,1800.4485,4.710911,3.0227873
CCCCN(CCCC)c1ccc2c#cc3cc4c#cc5ccc(C(F)(F)F)cc5c#cc#cc5cc(N(CCCC)CCCC)ccc5c#cc4cc3c#cc3ccc(C(F)(F)F)cc3c#cc#cc2c1,c1ccccc1,452.099,506.56058,0.7627254,5531.648,1886.1353,4.6470537,5.699884
Cc1c2oc3c(C)c(N)cc(C(=O)NC4OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C5CCCN5C(=O)C(C(C)C)NC4=O)c3nc-2c(C(=O)NC2OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C3CCCN3C(=O)C(C(C)C)NC2=O)c(N)c1=O,CCCO,505.18622,610.9204,0.18408301,4130.681,2238.6206,4.290966,1.7311182
CN(C)c1ccc(C=Cc2cnc3ccccc3n2)cc1,C1CCOC1,423.0076,557.10864,0.13136575,4658.1816,3153.2246,4.4309835,3.1581683
C[Si](C)(C)c1cccc2ccccc12,C1CCCCC1,294.6469,328.26434,0.45703885,4420.3486,2294.942,3.8696017,90.97985
COc1ccc(-n2c3ccccc3c3cc(C=C(C#N)C#N)ccc32)cc1,Cc1ccccc1,416.43735,482.89825,0.17767036,3140.6287,2883.4846,4.282405,5.2905703
COc1ccc(-c2cc(-c3ccc(N(C)C)cc3)nc(-c3ccccc3)n2)cc1,ClC(Cl)Cl,367.7534,497.43582,0.4000968,4903.2617,3729.82,4.4714746,6.0113244
CC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2nc3c(nc12)Cc1ccccc1-3)(C(C)C)C(C)C,CCCCCC,615.36884,616.86285,0.37438327,1674.5474,836.9778,4.302471,9.935325
CCC(C)(C)c1ccc(-c2ccc3c(c2)C(CCOC)(CCOC)c2cc4c(cc2-3)C(CCOC)(CCOC)c2cc(-c3ccc(C(C)(C)CC)cc3)ccc2-4)cc1,C1CCCCC1,344.69305,389.96307,0.6817006,4764.578,2759.3774,4.856214,5.133261
O=[N+]([O-])c1cc[nH]c1,CO,301.07413,383.83936,0.054460615,4381.9785,5723.4023,2.9842424,9.660839
Nc1ccc2c(c1)C(=O)c1ccc(N)cc1C2=O,CO,468.01422,610.74695,-0.101810664,4515.8887,2958.037,3.2917275,5.260928
COC(=O)c1c(C(=O)OC)c2ccc(C)nn2c1C,CCCCCC,358.2741,411.98196,0.6660382,4005.0378,3826.9727,3.813964,12.156757
CCCCCCCCN1c2ccc(C#Cc3ccc(F)cc3)cc2Sc2cc(C=O)ccc21,C1CCOC1,374.42084,504.22482,0.48061836,4781.9585,2709.3801,4.181471,8.875297
c1ccc(N(c2ccccc2)c2ccc(-c3ncnc4ccccc34)cc2)cc1,C1CCCCC1,377.555,443.13528,0.47716933,3775.7466,2905.679,4.3555703,1.5178657
CN(C)c1ccc(C=Cc2ccc(C#N)cc2)cc1,CCO,404.24167,532.20966,0.08484775,4712.218,3468.7568,4.4398413,0.38664436
O=Cc1cc(O)ccc1O,CC#N,357.43808,445.3158,0.05000782,4619.251,4867.8154,3.3536155,0.9702058
CN(C)c1ccc(-c2nc(-c3ccc(N(C)C)cc3)c3ccccc3n2)cc1,C1CCOC1,372.9593,519.74243,0.32256824,4796.46,3807.8413,4.4291453,2.919034
COc1c2ccccc2c(OC)c2c(C#Cc3ccccc3)c3cc4sccc4cc3c(C#Cc3ccccc3)c12,ClCCl,676.66187,694.0906,0.15979291,1482.0085,889.42944,4.1875005,13.893524
CCCCCCCCCCCCn1c(-c2cc(-c3nc4ccc(C)cc4n3CCCCCCCCCCCC)cc(-c3nc4ccc(C)cc4n3CCCCCCCCCCCC)c2)nc2ccc(C)cc21,ClCCl,311.4123,374.17947,0.63443065,5393.535,4228.033,5.156532,0.3278494
CCN1C(=CC=CC=CC2=[N+](CC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21,CCO,674.5539,699.0384,0.29247287,853.78735,971.05347,5.1945467,1.9327855
CC1=[N+]2C(=C(c3ccc(C#N)cc3)c3ccc(C)n3[B-]2(F)F)C=C1,CO,491.02994,520.86847,0.041751295,1031.6228,1364.0984,4.6586924,1.3572135
COC(=O)c1ccc(NC(=O)c2ccc(N(C)C)cc2)cc1,C1CCOC1,324.19287,468.4651,0.03823614,4682.974,4791.8784,4.7918124,3.586405
c1cc2c3c(c1)OCCCCCCCCOc1cccc(c1-c1c4ccccc4c-3c3ccccc13)OCCCCCCCCO2,C1CCCCC1,424.0456,430.64456,0.98449224,2685.2834,2050.8926,3.95866,6.612175
CN(C)c1ccc(C2=Cc3cc(Cl)nc[n+]3[B-](F)(F)O2)cc1,C1CCOC1,456.9768,531.9732,0.45221603,2936.5137,2661.5496,4.772214,1.4720931
O=S(=O)(c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1)c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1,C1CCOC1,347.45352,416.37848,0.7146969,4220.667,3214.159,4.6923056,9.279192
O=C1c2ccccc2NC(c2ccccc2)N1Cc1ccccc1,c1ccccc1,321.11746,402.35608,0.13837937,4056.1284,3452.7773,3.375721,11.201263
O=C1c2ccccc2-c2ccc(Nc3nc(Cl)nc(Cl)n3)c3cccc1c23,CCOC(C)=O,410.45505,525.32544,0.26840308,5487.1553,2512.482,3.656383,4.9014206
C(=Cc1cnc2ccccc2n1)c1ccc(N(c2ccccc2)c2ccccc2)cc1,C1CCOC1,424.3739,552.20154,0.45650536,4321.6357,3321.9785,4.4342785,2.116387
CC1=NC(=Cc2ccc(N(C)C)cc2)C(=O)N1C,O,389.3655,501.4211,-0.020350724,4961.851,3553.1196,4.2020903,3.4574213
Nc1ccc2c(c1)Cc1ccccc1-2,CCOC(C)=O,304.01343,355.30927,0.54368186,5062.825,2923.7605,4.0242085,6.789139
N#Cc1nc2cnc(N)nc2n1Cc1ccccc1,CO,310.02365,368.91577,0.3758863,5191.101,3480.064,3.5100594,9.819925
COc1ccc(-c2cc3c(s2)c(C(=O)c2ccccc2)cc(=O)n3Cc2ccccc2)cc1,CC#N,416.62573,511.03812,0.59348834,3748.6733,3218.8354,4.1849556,8.914723
COc1cc(C=CC2=CC(C=Cc3ccc(O)c(OC)c3)=[O+][B-](F)(F)O2)ccc1O,ClC(Cl)Cl,502.82944,559.29016,0.3157516,3268.023,2443.3071,4.841683,1.5989695
CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3sc(-c4ccc(N(c5ccc(OCCCCCC)cc5)c5ccc(OCCCCCC)cc5)cc4)c4nc(CC)c(CC)nc34)cc2)cc1,CN(C)C=O,574.72656,806.01575,-0.006265193,4343.548,2356.838,4.0990324,2.6347923
C1=Cc2ccccc2C(=Cc2ccc(-c3cc(-c4ccc(C=C5c6ccccc6C=Cc6ccccc65)cc4)c(-c4ccc(C=C5c6ccccc6C=Cc6ccccc65)cc4)cc3-c3ccc(C=C4c5ccccc5C=Cc5ccccc54)cc3)cc2)c2ccccc21,C1CCOC1,273.76355,367.2761,-0.08537918,9631.926,5034.8115,4.438038,5.415459
F[Si](c1c2ccccc2cc2ccccc12)(c1c2ccccc2cc2ccccc12)c1c2ccccc2cc2ccccc12,ClC(Cl)Cl,396.47488,421.94788,-0.09735188,3261.9783,3457.3462,4.3780622,-4.099195
CN(C)c1ccc(C=CC=CC=Cc2ccc(C#N)cc2)cc1,CCCCOCCCC,397.1792,502.2834,0.24794003,4607.48,3582.784,4.491957,-0.12824583
COC(=O)C(Cc1ccc2oc(-c3c4ccccc4cc4ccccc34)nc2c1)NC(=O)OC(C)(C)C,CNC=O,388.0061,495.6451,0.29006714,4222.916,4034.7153,4.051269,5.553044
F[B-]1(F)n2c(Oc3ccccc3)c(Cl)c(Br)c2C(Oc2ccccc2)=C2C(Br)=C(Cl)C(Oc3ccccc3)=[N+]21,ClCCl,481.02136,496.77527,0.45614612,1533.7451,1683.0302,4.6458955,1.9500589
Ic1ccc(C2=C3C=CC4=[N+]3[B-]3(Oc5ccccc54)Oc4ccccc4-c4ccc2n43)cc1,ClC(Cl)Cl,614.9574,632.0384,0.32578304,955.583,893.2715,4.778484,1.7898331
CCCCCCCCCCCCCCCCOc1cc(C#Cc2ccc3ccccc3c2)c(OCCCCCCCCCCCCCCCC)cc1C#Cc1ccc(C=C(C#N)C#N)cc1,Cc1ccccc1,429.00018,515.5398,0.6752063,5018.8066,2803.4727,4.4701834,3.700576
CCN1c2ccc(C=NNc3ccccn3)cc2Sc2cc(-c3ccccc3)ccc21,ClCCl,376.0208,503.585,0.22661138,5489.711,2878.8325,4.1078973,8.012356
N#Cc1cc(N2c3ccccc3Sc3ccccc32)cc(N2c3ccccc3Sc3ccccc32)c1,Cc1ccccc1,361.2444,546.2145,0.08125985,4439.235,4123.3345,3.3095927,13.387148
O=c1c2cccc3cccc(c32)c2nc3ccccc3n12,ClCCl,400.99786,532.5826,0.5408467,4579.4775,3358.311,4.058772,9.274259
C=CCNc1ccc2ccc3oc4cc(=[N+]5CCCC5)ccc-4nc3c2c1,ClCCl,590.17346,658.44946,0.19739173,2856.9614,1559.5769,4.4695544,3.3187618
COC(=O)C=CC=Cc1ccc(N(C)C)cc1,CCCCCC,346.80664,376.9822,-0.022491723,4674.5166,3267.0344,4.27915,4.327426
CC1=C(c2ccccc2)C(C)=[N+]2C1=C(c1ccccc1)c1c(C)c(-c3ccccc3)c(C)n1[B-]2(F)F,CO,522.2749,572.73914,0.5675651,1809.6927,1822.4755,4.6785927,3.0764823
C(=Cc1ncc2ccccc2n1)c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1,ClCCl,399.64468,565.63617,0.45012128,4688.5767,3693.7983,4.439343,5.6030016
Cc1nn(-c2ccccc2)c(C2=NN(c3ccc(Br)cc3)C(c3ccccc3)C2c2ccccc2)c1C#N,C1CCOC1,369.092,480.4231,0.5514089,5217.0293,3701.0479,4.437506,5.834648
N#Cc1c(F)c(F)c(C#N)c2oc3cc4oc5c(C#N)c(F)c(F)c(C#N)c5oc4cc3oc12,N#Cc1c(F)c(F)c(C#N)c2oc3cc4oc5c(C#N)c(F)c(F)c(C#N)c5oc4cc3oc12,368.1587,492.67438,-0.37243605,12392.585,4857.9126,2.941585,10.924158
O=C1CCCC2=C1C(c1ccccc1)c1c(c3ccccc3oc1=O)N2,CS(C)=O,347.74426,425.03632,0.532789,5500.9556,4001.1785,4.157803,3.2225256
O=C1OC(c2ccccc2)=NC1=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1,Cc1ccccc1,450.93408,525.1196,0.12920618,2989.9846,2381.1277,4.7133474,-0.6679406
COc1ccc2c3c(c4ccc(OC)cc4c2c1)C(C)(C)c1ccc2ccccc2c1-3,C1CCCCC1,397.91663,434.08734,0.18949363,4044.03,3006.8625,3.3508816,14.067665
COc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OC)cc4)ccc2n3-c2ccc(C(=O)c3ccc4sc5ccccc5c4c3)cn2)cc1,CN(C)C=O,372.37222,532.6224,0.2856838,4904.6646,4296.632,4.4271007,7.993598
COCCOCCOc1cc(C=O)c(OCCOCCOC)cc1C=O,O,368.54037,472.9615,0.24696837,4319.9966,3163.823,3.0851667,11.493177
CCC(CC)COC1=CC2=C3c4cc(OCC(CC)CC)c(-c5ccccc5)n4[B-](F)(F)[n+]4nnn(c43)[B-](F)(F)[N+]2=C1c1ccccc1,ClCCl,693.7715,730.3629,0.15009642,1368.7805,848.0134,4.9248962,3.5930643
N#CC(=Cc1ccncc1)c1nc(-c2ccccc2)cs1,CS(C)=O,395.88095,531.9269,0.13233382,4966.3467,3396.7317,4.067109,2.715331
C[n+]1ccc(C=Cc2cc[n+](C)cc2)cc1,CC#N,504.46323,608.9504,-0.009543449,4294.894,1899.9355,4.2473974,0.93299866
COc1ccc(-c2cc3c(s2)=CC2=C(C(F)(F)F)c4cc5sc(-c6ccc(OC)cc6)cc5n4[B-](F)(F)[N+]=32)cc1,ClC(Cl)Cl,702.4849,719.5734,0.72578454,1094.5769,652.26685,5.324564,4.7629366
O=C1c2ccccc2S(=O)(=O)c2ccc(-n3c4ccccc4c4ccccc43)cc21,C1CCOC1,386.82642,553.144,-0.0018700361,5640.9844,3751.1934,3.9213502,8.386904
COc1ccc(C(=O)NN2C3=C(CC4=C2CCCC4=O)C(=O)CCC3)cc1,CCCCCO,370.46878,442.748,0.45165902,4778.985,3657.9685,3.7946062,5.4823627
CN(C)c1ccc(/C=C/C=C2\CCCC2=O)cc1,CO,414.4676,570.88794,0.046296567,5216.344,4427.338,4.189368,-0.5225992
CCOC(=O)C(C#N)=Cc1cc2c3ccccc3n(C)c2cc1OC,CS(C)=O,407.14517,476.84085,0.017651737,3588.3975,3431.0833,4.529293,2.3906574
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1,CCOCCOCCOCC,780.70465,701.51764,0.20365286,979.51074,-84.70532,4.1022663,10.845247
Cc1ccc(C=Nc2cc(C(C)C)c(O)cc2C)cc1,OCCO,343.90503,417.13998,0.022827297,5133.3525,4358.8486,4.20771,3.9577818
Fc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2c3c(ccc21)C1(c2ccccc2-c2ccccc21)c1ccccc1-3,C1CCOC1,377.6595,481.70966,0.5687376,3713.746,3459.43,4.5373635,9.264841
COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc4c(c3)C(=O)c3ccccc3C4=O)cc2)cc1,ClCCl,459.13995,715.27435,0.03447491,5080.819,3018.5674,3.9348347,7.2605953
CCN(CC)c1ccc2cc(C(Cl)=CC=CC(=C(C#N)C#N)c3ccc(N(c4ccccc4)c4ccccc4)cc3)c(=O)oc2c1,CCOC(C)=O,531.9542,661.6603,0.051217675,4567.7407,2637.601,4.6337852,1.3395982
COC(=O)C([NH3+])Cc1ccc2oc(-c3ccncc3)nc2c1,CC1CCCCC1,315.74048,352.2488,0.07630679,6002.0825,4762.8735,3.958381,1.1675916
C(C=Cc1ccc(-n2c3ccccc3c3ccccc32)cc1)=Cc1ccncc1,CCCCCCC,345.6305,402.84015,0.17774217,5836.509,3442.9163,4.4100122,3.1887612
CN(C)c1ccc(-c2ccc(-c3nc(C#N)c(C#N)n3C)cc2)cc1,CO,339.21176,482.5572,0.161778,5886.1084,4594.2114,4.3350415,-0.03786421
O=c1oc2c(ccc3ccccc32)nc1-c1ccccc1,CO,388.20416,487.1365,0.3605265,4830.2485,3826.1162,4.1721077,1.6598411
COc1cnc(-c2cc[n+](C3=C(F)C(F)(F)C(F)(F)[C-]3F)cc2)s1,CCO,399.36035,458.0636,0.33134896,3989.3643,2743.8599,4.1810613,1.2994695
CCCCC1(CCCC)c2cc(C#Cc3ccc4ccc5cccc6ccc3c4c56)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21,CCOC(C)=O,409.37375,482.9093,0.5788421,4553.751,3105.3958,4.6811185,6.869465
O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12,CCCCO,362.79,460.75745,0.117834195,5191.321,4258.869,3.903074,9.086388
F[B-]1(F)n2c(ccc2-c2ccccc2)C(C(F)(F)F)=C2C=CC(c3ccccc3)=[N+]21,CCCCCC,640.177,650.2102,0.7341928,1393.7952,642.65674,4.790604,5.3301754
COC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1,CN(C)C=O,341.98636,438.0156,0.14535828,5866.7427,5427.246,4.3252454,2.2867212
Cc1ccc(-c2c3nc(c(-c4ccco4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccco5)c5ccc2[nH]5)C=C4)C=C3)cc1,ClCCl,504.53674,646.1472,0.06187114,1130.6421,1028.5195,3.3383899,7.5155725
CCCCn1c(-c2ccc(-c3nnc(-c4ccc(-c5nc6ccccc6n5CCCC)cc4)o3)cc2)nc2ccccc21,CCCCn1c(-c2ccc(-c3nnc(-c4ccc(-c5nc6ccccc6n5CCCC)cc4)o3)cc2)nc2ccccc21,340.35968,434.35968,0.3781117,6836.958,5052.243,4.3272614,2.6560273
Cc1ccc(C(=O)NN2C3=C(CC4=C2CCCC4=O)C(=O)CCC3)cc1,CC(C)=O,358.7674,432.25098,0.44057858,4333.028,3578.2712,3.7313664,5.9818335
Cc1ccc(C2=C3C=CC(C=Cc4ccccc4)=[N+]3[B-](F)(F)n3c(Cl)ccc32)cc1,CO,538.7303,559.2047,0.7505602,1159.4463,854.8528,4.8150434,3.021079
O=C(c1ccncc1)c1cc(-n2c3ccccc3c3ccccc32)ccc1-n1c2ccccc2c2ccccc21,CCCCCC,369.16934,450.40945,0.26940098,3952.1738,3182.3635,4.097098,11.063123
COc1ccc(C2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C=Cc4ccc(N(C)C)cc4)cc(C)c32)cc1,CCCC#N,595.1096,645.48346,0.59631485,1484.2195,1373.2012,4.844979,3.5699759
c1ccc(-n2c(-c3ccc(-c4ccc(-c5ccc(-c6nc7c8ccccc8c8ccccc8c7n6-c6ccccc6)cc5)cc4)cc3)nc3ccccc32)cc1,CCOC(C)=O,341.48663,419.2313,0.909075,5678.61,3506.9797,4.755514,3.817928
COc1ccc2c(c1)CCc1c(-c3ccccc3)c3n(c1-2)[B-](F)(F)[N+]1=C2C=NC=CN2[B-](F)(F)[N+]1=C3,ClCCl,515.8768,573.5855,0.5244581,3980.991,2203.4453,4.764637,5.3466544
CN(C)CCCN1c2ccccc2CCc2ccccc21,CC#N,258.96704,347.07758,-0.001382649,4673.21,5761.9106,3.8812397,1.6870041
CC1(C)CC(C=Cc2ccc(-n3cccn3)cc2)=CC(=C(C#N)C#N)C1,CC1(C)CC(C=Cc2ccc(-n3cccn3)cc2)=CC(=C(C#N)C#N)C1,409.05148,556.3936,0.18015914,4908.3667,2669.0752,4.374224,3.6503701
O=C1C=C(Nc2ccc(F)c(F)c2)C(=O)c2ccccc21,CO,450.74118,507.9535,0.046527565,2488.767,3857.0068,4.1684937,2.6132116
CCC[n+]1ccc(C=Cc2ccc(N(C)C)cc2)cc1,ClCCl,466.9548,574.81775,0.17741376,3811.3909,2553.3464,4.5472264,0.5657878
CC1=[N+]2C(=C(c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccc(C)n3[B-]2(F)F)C=C1c1cc2n(c1)[B-](F)(F)[N+]1=CC=CC1=C2c1c(C)cc(C)cc1C,CCOC(C)=O,580.6269,678.5035,0.06352344,2691.5269,2531.8652,4.8354974,0.4712596
N#CC(C#N)=Cc1ccc2c(c1)[nH]c1c3ccccc3ccc21,ClCCl,428.4453,518.10504,0.16314527,3923.1174,3255.335,4.331882,4.994708
CCCCCCc1ccc2c3c(ccc2c1)O[B-](c1ccccc1)(c1ccccc1)[N+](c1ccc([N+]2=Cc4c(ccc5cc(CCCCCC)ccc45)O[B-]2(c2ccccc2)c2ccccc2)cc1)=C3,C1CCOC1,451.00195,544.4266,0.3568265,3977.216,3075.5508,4.3327446,4.3015175
CC(C)[Si]1(C(C)C)c2cc(C=O)ccc2-c2ccc(N(C)C)cc21,c1ccccc1,379.20624,460.1852,0.52434057,4812.24,3373.3547,4.3972316,2.8168702
N#Cc1ccc(NN=Cc2cc(Cl)ccc2O)cc1,N#Cc1ccc(NN=Cc2cc(Cl)ccc2O)cc1,366.28845,481.895,0.10629119,4290.0625,3942.8936,4.247772,9.318331
Cc1ccc(C2=C3C=C(I)C=[N+]3[B-](F)(F)n3cc(I)cc32)cc1,OCC(F)(F)F,502.73605,575.4543,-0.011059821,2748.8171,2304.637,4.4298224,2.010903
CC1(C)c2ccccc2-n2c(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)nc3cccc1c32,C1CCOC1,346.69556,531.06256,0.17315772,5184.42,4290.625,3.980344,11.819091
C(=Cc1c2ccccc2cc2ccccc12)c1c2ccccc2cc2ccccc12,C(=Cc1c2ccccc2cc2ccccc12)c1c2ccccc2cc2ccccc12,444.1403,548.42914,0.31132287,5160.7827,3266.251,4.3676524,6.109329
CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1,O,545.70337,575.176,0.5018469,1568.7051,1478.6154,4.789203,3.509715
CCCCCCCCOc1cc(C=Cc2ccncc2)c(OCCCCCCCC)cc1C=Cc1ccncc1,CCCCCCCCOc1cc(C=Cc2ccncc2)c(OCCCCCCCC)cc1C=Cc1ccncc1,435.84967,516.9941,0.3587224,4486.8657,3079.053,4.548288,1.8947058
Cc1ccc2[nH]c(-c3ccc(-c4ccc(-c5ccc(-c6nc7cc(C)ccc7[nH]6)cc5)c(F)c4)cc3)nc2c1,CN(C)C=O,348.23605,418.26923,0.7630658,5335.6997,3935.9055,4.5977774,5.503227
C(=Cc1cc(C=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)nc(C=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)n1)c1ccc(N(c2ccccc2)c2ccccc2)cc1,Cc1ccccc1,416.13715,479.23987,0.8224447,3889.1008,2646.4128,4.812379,2.87156
CC(=O)Nc1ccc(C=C2OC(=O)c3cc(N)ccc32)cc1,CC#N,374.64264,458.5377,0.13162981,4557.6455,3970.163,4.367224,3.7234006
CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(N2c3ccccc3C(c3ccccc3)(c3ccccc3)c3ccccc32)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1C#N,CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(N2c3ccccc3C(c3ccccc3)(c3ccccc3)c3ccccc32)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1C#N,333.0016,487.46307,0.54883194,7411.782,3537.7473,4.0929933,17.650328
COc1cc2c(cc1OC)C1=CC(c3ccc(Cl)cc3)C3(C(C#N)=C(C#N)N1CC2)c1cc(Cl)ccc1-c1ccc(Cl)cc13,ClCCl,310.44144,383.6187,-0.02877912,5254.8857,3881.0796,3.963511,4.655964
COC(=O)c1nc2c(OCc3ccccc3)nc(N)nc2n1Cc1ccccc1,CC#N,321.0657,377.50903,0.81419945,5021.774,3273.403,4.1875606,3.6975336
c1ccc(-c2nnc(-c3cc(-c4nnc(-c5ccccc5)o4)c(-n4c5ccccc5c5ccccc54)cc3-n3c4ccccc4c4ccccc43)o2)cc1,O=P(c1ccccc1)(c1ccccc1)c1ccccc1Oc1ccccc1P(=O)(c1ccccc1)c1ccccc1,358.9917,457.31525,0.54963666,5819.592,4037.2058,3.665891,8.357925
CC(C)[Si]1(C(C)C)c2cc(C=C(C#N)C#N)ccc2-c2ccc(N(C)C)cc21,CS(C)=O,474.72366,660.20123,0.2650361,4484.248,3452.314,4.5327687,-0.015371323
CCOC(=O)c1ccc(C2=C(c3ccccc3)c3oc4ccccc4[n+]3[B-](F)(F)O2)cc1,CCOC(=O)c1ccc(C2=C(c3ccccc3)c3oc4ccccc4[n+]3[B-](F)(F)O2)cc1,358.7861,464.1023,0.00059366226,6353.6265,4434.5044,3.9772468,1.2773805
O=C1c2ccccc2C2=Cc3cc4c(cc3B(O)N12)OCO4,CS(C)=O,391.9332,474.3637,0.7506507,3911.4836,3433.0957,4.0938296,6.7151294
CN(C)c1ccc(-c2c(C=C3C=Cc4ccccc4N3C)c(=O)c2=O)cc1,Cc1ccccc1,416.58994,488.24326,0.026782304,3501.55,2803.6733,4.604381,0.8888111
c1ccc(-c2nc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)n3ccccc23)cc1,CO,372.44995,521.54565,0.10169834,5838.9033,4062.6294,4.4285808,4.347471
O=c1oc2ccccc2cc1-c1ccc(-c2ccc(-c3cc4ccccc4oc3=O)cc2)cc1,ClCCl,353.92673,444.59842,0.39765993,6586.2446,4142.2036,4.83663,3.1564968
CCCCCCOc1cc(C=C2C(=O)c3ccccc3C2=O)c(OCCCCCC)cc1C=C1C(=O)c2ccccc2C1=O,Cc1ccccc1,485.40152,566.7547,0.265227,4252.7983,2240.845,4.3632665,1.9284434
c1ccc(-c2nc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cn3)oc2-c2ccccc2)cc1,Cc1ccccc1,351.5386,437.41782,0.7233479,5111.6553,3412.4548,4.4695616,0.2775426
CCOC(=O)c1c(-c2cc3ccccc3oc2=O)nn(-c2cccc(C)c2)c1C(=O)OCC,ClCCl,320.97278,409.67947,0.28397685,6326.5693,4665.1694,4.310302,4.876214
c1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1,c1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1,374.62183,418.33075,0.061499655,5465.2173,3399.975,3.2653713,16.688747
Cc1ccc(C)cc1,C1CCCCC1,253.94255,301.45563,0.14309172,4567.9126,4212.9087,3.3491828,49.447662
CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)c1ccc(C=Cc2cc[n+](Cc3cc(C[n+]4ccc(C=Cc5ccc(N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)cc5)cc4)cc(C[n+]4ccc(C=Cc5ccc(N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1,ClCCl,496.74408,599.22595,0.06115395,3780.1948,2346.5212,4.6484528,2.3870673
CC1=CC(C)=[N+]2C1=Cc1c3ccccc3c(C#Cc3ccsc3)n1[B-]2(F)F,CN(C)C=O,604.6874,618.05743,0.66760135,1354.3364,942.4512,4.8061056,4.382619
CCOC(=O)CN(CC(=O)OCC)c1ccc(-c2cc(-c3ccncc3)nc(-c3ccncc3)c2)cc1,CC#N,341.7676,486.56,0.19755282,5444.4346,4384.0044,4.532929,3.5145373
CN(C)c1cc(C#N)c(N(C)C)c(C#N)c1,C1CCCCC1,379.87857,462.70612,0.4961732,4680.4336,2962.6714,3.2895384,19.12156
CC(=O)Nc1ccc(C=C2OC(=O)c3cc(N)ccc32)cc1,CCCO,383.29208,471.43094,0.15708634,4823.065,4132.2344,4.295035,4.2705193
Cc1cc(C2=C(c3cc(C)sc3C)S(=O)(=O)c3ccccc32)c(C)s1,CCCCCC,332.56964,440.59644,-0.099356085,5800.661,3728.9658,4.128542,8.644734
CN(C)c1ccc(C=Cc2nc3ccc(N(C)C)cc3oc2=O)cc1,CC(O)CO,502.64526,648.2693,0.161039,4326.8105,2908.719,4.562027,0.22282553
Fc1ccc(-c2nc3n(c2-c2ccncc2)CCS3)cc1,CC#N,323.85132,429.89273,0.22692549,5204.6816,4005.9858,4.3127146,-1.0697494
C=CC(=O)Oc1ccc2cc(C=C)c(=O)oc2c1,CC#N,348.12793,420.34406,0.38947985,6944.062,4575.183,4.2471223,2.696424
CNC(=O)C(C)NC(=O)c1cccc2c1C#Cc1c(NC(=O)C(NC(C)=O)C(C)C)cccc1OCCCO2,ClCCl,309.4645,391.2728,0.02892828,5347.503,4764.212,4.1712523,-0.32129002
CC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3ccccc3cc12)(C(C)C)C(C)C,ClCCl,647.4031,665.93274,0.092834234,1031.1072,934.7644,4.182962,10.771512
Cc1ccc(-c2c3ccc([nH]3)c3nc(c(-c4ccc([N+](=O)[O-])cc4)c4ccc([nH]4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4ccc2o4)C=C3)cc1,C1CCOC1,456.36377,743.6339,0.012699306,4413.617,755.77905,3.2735844,7.632561
CCCCC1(c2ccccc2)Nc2c(-c3ccc(N(C)C)cc3)ccc(-c3ccc(N(C)C)cc3)c2N=C1c1ccccc1,CC#N,388.98782,601.8959,-0.07686025,5672.4067,3490.5972,4.0513706,-2.836001
N#Cc1ccccc1N,CCO,308.69104,364.9829,0.25835055,3760.5554,3528.3286,3.7403932,6.325192
Cc1cccc(C2=CC3=C(c4c(C)cc(C)cc4C)c4cc(-c5cccc(C)c5)c(-c5cccc(C)c5)n4[B-](F)(F)[N+]3=C2c2cccc(C)c2)c1,C1CCOC1,557.8572,606.8328,0.59203476,1788.9557,1546.8885,4.7394996,3.3178098
Cc1ccc(-n2c(-c3ccccc3NS(=O)(=O)c3ccc(C)cc3)nc3c4ccccc4c4ccccc4c32)cc1,ClCCl,318.76245,390.88153,0.28327107,4544.552,3802.2085,4.556179,3.3371537
CN(C)c1ccc(C=Cc2cc(C=Cc3ccc(N(C)C)cc3)nc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)n2)cc1,CS(C)=O,423.43277,581.6219,0.25507203,4825.7124,3862.491,4.7507963,1.3258705
CCOC(=O)CN(CC(=O)OCC)c1ccc(-c2cc(-c3ccncc3)nc(-c3ccncc3)c2)cc1,CS(C)=O,344.13718,492.59366,0.25052553,5485.622,4238.3096,4.512034,3.204711
CC[N+](CC)=c1ccc2c(C(F)(F)F)c3c(oc-2c1)-c1ccc(N(C)C)cc1CC3,O,644.52356,704.7783,-0.008805484,2105.895,1118.1161,4.751217,0.43502378
COC(=O)C=Cc1ccc2ccc3cccc4ccc1c2c34,ClCCl,384.84976,437.96402,0.4712156,3332.093,2598.3218,4.6051273,2.3972883
c1ccc(C2(c3ccccc3)c3cc4c(cc3-c3ccc5ccc6cccc7cc2c3c5c67)-c2ccc3ccc5cccc6cc(c2c3c56)C4(c2ccccc2)c2ccccc2)cc1,CCOC(C)=O,384.2802,414.72678,0.36987203,2166.1323,3512.6885,4.20685,14.239407
CC[Si](CC)(CC)Oc1cccc(O[Si](CC)(CC)CC)c1-c1c2ccccc2c(-c2c(O[Si](CC)(CC)CC)cccc2O[Si](CC)(CC)CC)c2ccccc12,CC[Si](CC)(CC)Oc1cccc(O[Si](CC)(CC)CC)c1-c1c2ccccc2c(-c2c(O[Si](CC)(CC)CC)cccc2O[Si](CC)(CC)CC)c2ccccc12,386.30685,423.63287,0.24907637,3225.3555,1673.1051,4.454024,7.3043017
Cc1ccc(NC(=O)c2sc(Br)nc2C)cc1,CCCCCC,275.724,365.076,-0.12547114,4925.4185,2963.5054,3.7290301,5.9606805
Cc1cc(C)cc(NC(=O)c2sc(Br)nc2C)c1,C1CCOC1,280.45563,379.9204,-0.18414819,5643.7656,2130.53,3.7574973,12.211555
CCN(CC)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1,CCCCCCO,544.2302,572.57623,0.6151507,1135.2876,1236.6198,4.9576106,3.1811056
O=C1C=C(Nc2ccc(F)cc2[N+](=O)[O-])C(=O)c2ccccc21,CO,433.02908,468.057,0.1160686,3111.5854,4409.296,3.861723,0.93558455
CCN(CC)c1ccc2cc(C(Cl)=CC=CC(=C(C#N)C#N)c3ccc4c(c3)c3ccccc3n4CC)c(=O)oc2c1,CS(C)=O,529.1915,681.7347,0.019322515,5068.381,2818.161,4.4268456,3.073471
COc1ccc(N=Nc2c(O)c3ccccc3n(C)c2=O)c(S(=O)(=O)O)c1,Cc1ccccc1,445.5352,523.0556,-0.04345277,4532.3403,3900.7588,1.3104689,18.746124
C(=CC=CC1=CSC(=C2SC=CS2)S1)C=CC1=CSC(=C2SC=CS2)S1,ClCCl,478.40753,773.7738,-0.06309798,6785.668,5245.753,4.3771873,0.12462425
CC(C)=O,CCCCCC,229.39522,281.47122,0.052213997,4112.626,4193.684,2.905528,29.132584
c1ccc2c(c1)c1ccccc1n2-c1ccc2sc3ccc(-n4c5ccccc5c5cccnc54)cc3c2c1,ClC(Cl)Cl,333.19458,390.028,0.38510984,4543.2866,3468.4365,4.2511106,4.195526
CCCCCCCCCCCCCCCC[n+]1ccc(C=Cc2ccc(N(C)C)cc2)cc1,CO,452.1514,560.3871,0.116572574,4168.7173,2748.9888,4.4603662,2.1718779
CN(C)c1ccc(C2=C3C=C(c4ccc(C=C(C#N)C#N)cc4)SC34c3ccccc3C2c2ccccc24)cc1,CN(C)C=O,532.2282,735.00977,0.1698106,4472.232,2505.872,4.3541474,-0.95995665
COc1cc(C=Cc2cc[n+](Cc3ccc(Br)cc3)cc2)ccc1O,CS(C)=O,441.50027,566.2136,0.12459153,4311.7754,2577.17,4.448776,0.5806303
CN(C)c1ccc(/C=C/c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1,CCOC(C)=O,374.3823,462.6681,0.11925654,4767.0557,4062.3545,4.623169,1.7858348
CCN(CC)c1ccc2cc(-c3ccc(C(F)(F)F)cc3)oc(=O)c2c1,CN(C)C=O,371.24765,486.9625,0.4380114,5986.8623,2797.652,4.394873,7.781674
COc1c2ccccc2c(OC)c2c(C#Cc3ccccc3)c3cc4ccccc4cc3c(C#Cc3ccccc3)c12,C1CCOC1,706.35004,721.16766,0.106113136,1239.9749,769.1443,4.1169696,15.77964
CCCCC(CC)CN1C(=O)c2cccc3c(C#Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc(c23)C1=O,C1CCOC1,432.79196,535.6504,0.55810076,4392.881,2863.8125,4.29918,5.0168815
CC1=CC2=Nc3nc(C)[n+](C)cc3CN2C=C1,CCO,401.27795,423.69412,0.727384,2890.1326,2443.8948,4.4592996,2.1529794
COc1ccc2c(c1)c1c(OC)c3ccccc3c(OC)c1n2C,ClCCl,411.07968,440.0412,0.3493911,2814.867,2213.8757,3.6576507,23.25032
CC(C)(C)c1ccc(C2=c3sc(-c4ccc(C(C)(C)C)cc4)c(-c4ccc(C(C)(C)C)cc4)c3=[N+]3C2=Nc2c(-c4ccc(C(C)(C)C)cc4)c4sc(-c5ccc(C(C)(C)C)cc5)c(-c5ccc(C(C)(C)C)cc5)c4n2[B-]3(F)F)cc1,ClC(Cl)Cl,735.0282,758.6299,0.27392182,776.5259,481.70215,5.040387,2.3378325
CC(C)(C)c1ccc(-c2c(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c(C#N)c(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c(-c3ccc(C(C)(C)C)cc3)c2-c2ccc(C(C)(C)C)cc2)cc1,C1CCOC1,350.31427,418.10437,0.27781516,4211.2354,3270.736,4.709641,5.4831996
C#CCNC1=C2C(C)=CC(C)=[N+]2[B-](F)(F)n2c(C)cc(C)c21,CC(C)=O,456.36057,492.85452,0.1340802,1725.0464,1788.4744,4.557644,3.1058156
CCCCC(CC)Cn1c2ccccc2c2ccc(-n3c4ccccc4c4ccccc43)cc21,C1CCOC1,345.3698,370.563,0.39027706,3677.8096,2421.3184,4.3236237,7.6655746
O=c1ccc2cc3ccoc3cc2o1,CCOCC,327.7059,435.92407,0.0135962665,6675.428,4536.0537,4.032023,2.021565
c1ccc2cc(-n3c4ccccc4c4ccccc43)ccc2c1,CCOC(C)=O,311.92523,378.107,0.31369987,4457.612,3581.6685,4.1357594,5.791027
C1=Cc2ccccc2Cc2ccccc21,CO,304.26813,342.4007,0.5802163,5500.5776,3736.8438,4.321544,2.8705778
CCCCCCCCN1c2ccc(C#Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2Sc2cc(C=O)ccc21,Cc1ccccc1,378.39923,506.96222,0.6008915,5014.383,2430.2566,3.9622962,9.146945
CC(C)(C)Nc1cc2sc3cc(NC(C)(C)C)c(F)cc3c(=O)c2cc1F,CCO,386.50558,456.06104,0.22411141,3864.4785,3064.3672,4.3825474,2.1345677
Clc1ccc(Nc2ccc3ccccc3n2)cc1,Cc1ccccc1,356.66223,415.21057,0.101839036,3432.2593,3961.5596,3.6508703,8.528516
COc1ccc(C2CC(c3ccc(O)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1,CC#N,352.02765,429.52402,0.63755155,4499.768,3826.3516,5.52729,0.46138048
Cc1ccc(C=Nc2cc(C(C)C)c(O)cc2C)cc1,CC#N,339.54578,408.59592,-0.05110371,5181.4277,3948.4668,4.201729,1.6754665
C[Si](C)(C)C#CC(C#C[Si](C)(C)C)=Cc1ccc(C=C(C#C[Si](C)(C)C)C#C[Si](C)(C)C)s1,ClC(Cl)Cl,420.12503,473.6054,0.01792854,3109.977,3262.563,4.6081614,-0.09434986
COc1ccc(C=Cc2nc(C=Cc3ccc(N(C)C)cc3)cc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)n2)cc1,CC(C)=O,418.60748,545.05066,0.3618393,4697.699,3547.8916,4.684267,1.6197166
CCCCCCOc1ccc(C#Cc2ccc(-c3ccc(-c4ccc(C#Cc5ccc(OCCCCCC)c(OCCCCCC)c5)s4)c4nsnc34)s2)cc1OCCCCCC,CCOC(C)=O,493.18393,626.51526,0.44904053,4426.7495,2975.547,4.303054,3.7425456
CN(C)c1ccc(-c2nc3c(c4c2-c2ccc(C#N)cc2CC4)-c2ccc(C#N)cc2CC3)cc1,CS(C)=O,350.36176,515.79767,0.3064309,5620.009,3684.529,4.2803698,3.1381385
CN(C)c1ccc(C#Cc2ccc3ccc4ccc(C#Cc5ccc(N(C)C)cc5)c5ccc2c3c45)cc1,C1COCCO1,436.28653,504.1253,0.69296193,4086.0618,2690.8982,4.5156736,6.0750175
COc1ccc(C2=[N+]3C(=C(c4ccc(C#N)cc4)c4cc(-c5cccs5)c(-c5ccc(OC)cc5)n4[B-]3(F)F)C=C2c2cccs2)cc1,Cc1ccccc1,618.7917,684.37463,0.08257973,2050.521,1453.7395,4.4792786,1.2046189
CCn1nc(-c2ccc(F)cc2)c2ccc3[o+]c(-c4ccc(F)cc4)c4ccc1c2c34,CC(C)=O,470.10834,517.5639,0.4567763,2985.6687,1767.2446,4.580718,6.31664
CCn1c2ccccc2c2c(N(c3ccccc3)c3ccccc3)cccc21,ClCCl,370.1103,418.45215,0.44627157,4959.292,2782.7656,4.431265,4.3241987
CCC(CC)COC1=CC2=C3c4cc(OCC(CC)CC)c(-c5cccs5)n4[B-](F)(F)[n+]4nnn(c43)[B-](F)(F)[N+]2=C1c1cccs1,ClCCl,764.0227,798.92114,0.10111323,999.17847,623.9387,5.040459,2.7688804
CCCCN1C(=O)C2=C(c3ccc(C=C4c5ccccc5C(=O)c5ccccc54)cc3)N(CCCC)C(=O)C2=C1c1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1,CCCCN1C(=O)C2=C(c3ccc(C=C4c5ccccc5C(=O)c5ccccc54)cc3)N(CCCC)C(=O)C2=C1c1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1,522.81305,629.09656,0.15711461,5631.2246,1359.3918,3.9586196,6.5985556
CN1C(=CC2=C([O-])C(=CC3=[N+](C)c4ccccc4C3(C)C)C2=O)C(C)(C)c2cc(Cl)ccc21,CO,596.23267,622.7622,0.20286179,788.8003,997.8804,5.211175,-1.2974095
COc1cc(N(c2ccccc2)c2ccccc2)ccc1C=C(C#N)C#N,CC(C)=O,451.73642,556.0555,0.029797703,2981.126,3007.4937,4.621241,1.532578
CN(C)c1ccc2c(c1)C(=O)NC2=O,CC(C)O,376.40393,516.6054,0.29269573,3769.5527,3601.2412,3.953449,10.086625
COc1c2ccccc2c(-c2ccccc2)c2ccccc12,CN(C)C=O,395.1129,412.37988,0.345828,3536.0957,2580.7583,3.9016185,9.9055395
CC1=CC(C)=[N+]2C1=C(c1ccc(I)cc1)c1c(C)cc(C)n1[B-]21Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1,ClC(Cl)Cl,537.9208,578.0576,0.22313973,1818.3461,1943.7046,4.6145225,1.0676689
Cc1ccc(C2=c3ccc(o3)=C(c3ccc(C)cc3)c3ccc([nH]3)-c3ccc4n3[B-](F)(F)[N+]3=C(C=CC3=C4c3ccco3)c3ccc2[nH]3)cc1,ClC(Cl)Cl,687.9056,720.64844,0.13352148,740.4729,801.82153,4.565081,3.6537783
CN(C)c1ccc(C=Cc2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)cc1,C1COCCO1,378.10233,465.86365,0.44456452,4809.881,3316.6938,4.6378016,4.0585012
COc1cc(C=Cc2nc(N3CCOCC3)c3c([n+]2[O-])CCCC3)cc(OC)c1OC,ClCCl,399.46564,529.9315,0.13019864,5910.1865,2775.2988,3.6507704,9.262709
N#Cc1ccc(C=CC(F)(F)F)c(N)c1,C1CCOC1,360.23898,421.78268,0.6174865,4223.568,3130.9927,3.7362125,4.9347267
CCCCCCCN1C(=CC2=C([O-])C(=Cc3sc4ccccc4[n+]3CCCCCCC)C2=C(C#N)C#N)Sc2ccccc21,ClC(Cl)Cl,676.8989,695.9106,0.16207781,1032.1467,886.4585,5.235344,4.9147453
CCOC(=O)CCCCCn1c2ccccc2c(=O)c2cc(N)ccc21,O,431.34396,483.45514,0.37267017,4433.5386,2258.0469,3.7660959,7.0286374
C(=Cc1nc2ccccc2[nH]1)c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1,CC#N,369.1121,469.22556,0.35418496,4717.3896,3996.8645,4.919799,1.7538204
CS1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)[O-])c4ccccc4S3(C)C)=C2c2ccc(C(=O)O)cc2)N(CCCCS(=O)(=O)[O-])c2ccccc21,CC(C)=O,767.8441,775.8441,0.005687684,603.64453,410.02466,5.1021395,0.78976154
COc1cccc(-n2c(-c3ccc(F)cc3)nc(C)c2C)c1,CCO,294.37225,379.90924,0.45295495,5161.086,3412.0508,4.480486,4.5624485
COCCOCCOCCOc1ccc(OCCOCCOCCOC)c(C=O)c1,CO,339.25424,457.57422,0.1751654,5141.526,3546.1565,3.425118,6.178272
O=C1c2ccccc2-c2ccc(N3CCN(c4ccccc4)CC3)c3cccc1c23,C1CCCCC1,433.48712,517.87683,0.3355611,4155.195,2245.353,4.1619797,3.7108355
CC(C)(C)c1ccc(-c2nc3c4ccc(-c5ccc6ccccc6c5)cc4c4cc(-c5ccc6ccccc6c5)ccc4c3n2-c2ccc(C(C)(C)C)cc2)cc1,CC(C)(C)c1ccc(-c2nc3c4ccc(-c5ccc6ccccc6c5)cc4c4cc(-c5ccc6ccccc6c5)ccc4c3n2-c2ccc(C(C)(C)C)cc2)cc1,361.40466,421.5313,0.50915885,8005.721,3137.4275,3.943268,8.389547
CCCCc1cc(-c2cccc(COC)c2)oc1-c1cccc(-c2cc(CCCC)c(-c3cccc(-c4cc(CCCC)c(-c5cccc(-c6cc(CCCC)c(-c7cccc(-c8cc(CCCC)c(-c9cccc(-c%10oc(-c%11cccc(-c%12oc(-c%13cccc(-c%14oc(-c%15cccc(-c%16oc(-c%17cccc(-c%18oc(-c%19cccc(COC)c%19)cc%18CCCC)c%17)cc%16CCCC)c%15)cc%14CCCC)c%13)cc%12CCCC)c%11)cc%10CCCC)c9)o8)c7)o6)c5)o4)c3)o2)c1,ClC(Cl)Cl,298.6712,336.30328,0.2587595,6726.0117,3551.5806,5.372764,8.486745
CCCCC[n+]1ccc(C=Cc2ccc(N(C)C)c3ccccc23)c2ccccc21,O,507.00937,710.8302,-0.1761787,6430.071,1867.4689,4.1388893,1.9606843
CCC1=C(C)C2=Cc3ccccc3B(O)N2C1=O,CO,339.81158,409.5895,0.4369865,4140.7456,3323.5251,4.2422237,1.8973866
CN(C)c1ccc(/C=C/C=C2\CC/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1,Cc1ccccc1,467.36212,546.5404,0.30873403,4228.1567,2634.37,4.6468062,2.0096145
O=C1Nc2ccccc2C1=CC(=O)c1ccc(Cl)cc1Cl,CCCCCC,332.56244,383.70618,0.10909784,3704.9778,4234.6094,3.6044939,4.431959
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)[nH]c1=S,CCOC(C)=O,427.14816,500.5671,0.06843868,4375.425,3104.1487,3.937982,4.0272274
CC1(C)CC(NCc2ccc3ccc4cccc5ccc2c3c45)CC(C)(C)N1[O],CO,342.2673,388.20776,0.02254033,2465.2817,1205.2189,4.559501,45.101646
c1cc2c3c(c1)ccc1[n+]3[B-]3(Oc4cccc5ccc6[n+](c45)[B-](O2)(O3)n2c-6cc3c4ccccc4c4ccccc4c32)n2c-1cc1c3ccccc3c3ccccc3c12,ClCCl,536.53827,616.41895,0.5002668,3469.3486,2433.2285,4.584052,8.107418
N#Cc1nnn(-c2ccnc3cc(Cl)ccc23)c1N,ClC(Cl)Cl,335.44916,381.6601,-0.0059105456,5156.589,4452.323,3.6447473,3.7635698
COCCOCCOc1cc(C=O)c(OCCOCCOC)cc1C=O,CNC=O,358.1895,456.96457,0.1574998,4146.4385,3442.0078,3.333521,10.669012
CCCCCCCCN1c2ccc(C#Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2Sc2cc(C=O)ccc21,CO,373.32028,542.9081,0.40057933,5213.695,2690.7708,4.130724,7.6837716
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1,Cc1ccc(C)c(O)c1C,602.9212,651.0815,-0.13201186,2840.811,240.49683,4.377383,5.7591867
c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6c(ccc54)C4(c5ccccc5-c5ccccc54)c4ccccc4-6)cc3)n2)cc1,ClC(Cl)Cl,380.35257,479.4345,0.6200623,3686.9858,3410.6826,4.5433307,18.408918
CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccccc1-c1nc(-c2ccccc2P(=O)(c2ccccc2)c2ccccc2)nc(-c2ccccc2P(=O)(c2ccccc2)c2ccccc2)n1,C1CCOC1,337.53345,507.0968,0.3448805,5172.646,4201.755,3.9343839,7.0807676
CC[Si](C)(C)c1cc2ccc3cccc4ccc(c1C(=O)NC(C)(C)C)c2c34,CC[Si](C)(C)c1cc2ccc3cccc4ccc(c1C(=O)NC(C)(C)C)c2c34,375.95203,401.4098,0.33487153,2289.018,1976.4117,4.2700024,23.201921
CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)c1ccc(C=Cc2cc[n+](Cc3cc(C[n+]4ccc(C=Cc5ccc(N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)cc5)cc4)cc(C[n+]4ccc(C=Cc5ccc(N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1,c1ccccc1,499.42493,577.5456,0.18661253,3858.4917,2252.0,4.6339126,2.2799573
CC(=O)Nc1ccc(O)cc1,CC#N,278.9056,328.81506,-0.048320115,4485.449,4713.8076,3.9752028,9.01973
CCN(CC)c1ccc(C=Nc2cc3nc4ccccc4nc3cc2N=Cc2ccc(N(CC)CC)cc2O)c(O)c1,ClCCl,488.49033,567.96533,0.19178121,4606.96,2418.3625,4.6671886,3.0590875
C[Si](C)(C)C#Cc1cc(C#C[Si](C)(C)C)c2ccc3c(C(=O)c4ccccc4)cc(C#C[Si](C)(C)C)c4ccc1c2c43,ClCCl,453.44534,497.2772,0.50493157,2727.0215,2440.9907,4.499818,3.8464587
CCN(CC)c1ccc2cc3c([o+]c2c1)C(=CNc1ccccc1)CCC3,ClC(Cl)Cl,590.1135,629.21173,0.3836943,1995.5537,1535.7045,5.080752,6.195472
CN(C)c1ccc(C2=CC3=C(c4ccc(C#N)cc4)C4c5ccccc5C3(S2)c2ccccc24)cc1,Cc1ccccc1,432.06238,559.3568,0.6174613,4059.9067,2933.2537,4.201317,4.098035
CCCCN1c2ccccc2Sc2cc(C=Cc3nc4nc5ccccc5nc4s3)ccc21,CO,445.50836,693.1749,-0.028987914,4790.52,3049.4287,4.097885,-1.151339
FC(F)(F)c1ccc(-c2nnc(-c3cc(-n4c5ccccc5c5ccccc54)c(-n4c5ccccc5c5ccccc54)cc3-c3nnc(-c4ccc(C(F)(F)F)cc4)o3)o2)cc1,Cc1ccccc1,384.79175,465.01828,0.37011045,4853.1514,4073.1296,3.9038742,10.453064
CC[n+]1ccc(C=Cc2ccc3ccc4cccc5ccc2c3c45)cc1,CS(C)=O,455.97375,599.2139,0.12652908,5423.5796,3493.7944,4.2335167,-0.16900921
c1ccc(-c2nn(-c3ccccc3)c3nc4ccc(N(c5ccccc5)c5cccc6ccccc56)cc4cc23)cc1,CCCCCl,429.14868,498.71048,0.6781849,3933.484,2949.633,3.8588352,16.192112
Cc1ccc(CN2C(=CC=C3CCCC(C=CC4=[N+](Cc5ccc(C)cc5)c5ccccc5C4(C)C)=C3Cl)C(C)(C)c3ccccc32)cc1,CO,746.7616,792.8833,0.13998012,299.33252,379.08936,5.33814,1.4944229
CCOC(=O)c1c(-c2cc3ccccc3oc2=O)nn(-c2cccc(F)c2)c1C(=O)OCC,ClCCl,316.2435,411.20844,0.24836533,6489.635,4895.5205,4.272479,4.889006
Cc1nn(-c2ccccc2)c(C2=NN(c3ccc(Br)cc3)C(c3ccccc3)C2c2ccccc2)c1C#N,C1COCCO1,369.2698,475.6273,0.5832221,5224.0176,3572.5898,4.4042687,6.1699476
N#Cc1cc(C#N)c(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc1-c1ccc(N(c2ccccc2)c2ccccc2)cc1,Cc1ccccc1,381.27917,474.1036,0.5412883,4886.111,2693.2266,4.2386484,4.9139867
II,CCCCCCC,282.46393,371.20496,-0.1634826,4939.8086,6496.4014,2.845263,179.28415
CCNc1ccc2c(C(F)(F)F)cc(=O)oc2c1,CC#N,384.96844,477.40323,0.57774943,4113.0596,2474.541,4.268733,5.765894
O=C(Nc1cccc(-c2c3nc(c(-c4cccc(NC(=O)C(F)(F)F)c4)c4ccc([nH]4)c(-c4cccc(NC(=O)C(F)(F)F)c4)c4nc(c(-c5cccc(NC(=O)C(F)(F)F)c5)c5ccc2[nH]5)C=C4)C=C3)c1)C(F)(F)F,CN(C)C=O,597.47034,629.13074,0.19031736,1700.8208,936.2849,3.7078562,8.1166115
O=[N+]([O-])c1ccccc1O,CO,350.69763,447.23572,0.053738743,4245.965,4370.392,3.3445983,6.2045546
C=CCNc1ccc2c(ccc3oc4cc(=[N+](C)C)ccc-4nc32)c1,O,567.24927,643.96814,-0.09079713,3371.7026,1852.8505,4.278236,2.9836788
COc1cc2c(cc1OC)C1=CC(c3ccc(C)cc3)C3(C(C#N)=C(C#N)N1CC2)c1cc(Cl)ccc1-c1ccc(Cl)cc13,ClCCl,310.62317,388.8951,-0.06750676,5052.7812,3891.7505,3.988061,4.2284274
COc1ccc2c(=O)c3c([nH]c2c1)-c1ccccc1NC3(C)C,CS(C)=O,415.04626,507.3042,0.33375868,4885.8516,3143.6948,4.0885944,10.260681
O=C(NN=Cc1ccccc1O)c1ccccc1O,ClCCl,359.01688,462.48422,-0.021342754,3788.8267,4780.908,3.8121386,1.1489878
CCC1(CC)c2cc(-c3ccc(-c4ccc5c(c4)C(CC)(CC)c4cc(C(C)(C)C)ccc4-5)cc3)ccc2-c2ccc(C(C)(C)C)cc21,CCCO,333.45978,374.40277,0.97735244,4462.564,2948.8564,4.896509,0.25155258
CC[n+]1c(-c2ccccc2)c2cc(NC(N)=O)ccc2c2ccc(N)cc21,O,458.07172,575.5996,0.133802,4749.3667,2242.44,4.0428047,7.8109417
CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)c1ccc(C=Cc2cc[n+](Cc3cc(C[n+]4ccc(C=Cc5ccc(N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)cc5)cc4)cc(C[n+]4ccc(C=Cc5ccc(N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1,CCCCO,498.54108,602.68,-0.025271058,3957.202,2479.983,4.6065927,2.3678932
CCc1ccc(C=Nc2cc(C(C)C)c(O)cc2C)cc1,CC(C)O,346.0816,410.29083,-0.029545486,5250.562,3810.6973,4.3119063,3.5554087
N#CC(C#N)=Cc1ccc(-c2cccc(-c3nc4ccccc4s3)c2O)s1,ClCCl,436.4386,625.3588,0.10137184,4870.2524,2277.668,3.5352979,1.2880955
CN1C(C(=O)Nc2ccccn2)=C([O-])c2sccc2S1(=O)=O,CCCCO,359.51398,452.9508,-0.008945972,5330.0996,5940.079,4.246068,2.344276
c1ccc(-c2nn(-c3ccccc3)c3nc4ccccc4cc23)cc1,CC(C)=O,394.47058,459.13693,0.67122644,3081.517,2894.5435,3.7113008,17.993202
CCCCN(CCCC)c1ccc(C#Cc2cc(C#Cc3ccc(N(CCCC)CCCC)cc3)c(C#Cc3ccc([N+](=O)[O-])cc3)cc2C#Cc2ccc([N+](=O)[O-])cc2)cc1,ClCCl,441.68002,612.6572,0.05160767,6376.985,3276.4722,4.4556613,0.60000086
c1ccc(-c2nc(-c3ccc(-c4cccs4)s3)[nH]c2-c2ccccc2)cc1,CC#N,362.85565,447.538,0.33848318,5823.8555,3588.162,4.2371316,0.9356041
COc1nc(Nc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)nc(OC)n1,CCOC(C)=O,421.1938,534.58234,0.4467991,5840.743,2417.0852,3.8176396,5.7354784
COc1ccc2cc(-c3cc4ccc(OC)cc4oc3=O)oc2c1,CCOC(C)=O,379.9651,455.5084,0.9028205,4229.428,3887.0518,4.4809914,5.177487
O=Cc1ccc(C2=C3C=c4c(oc5ccccc45)=[N+]3[B-](F)(F)n3c2cc2c4ccccc4oc23)cc1,C1CCCCC1,576.8014,596.49896,0.51562536,1389.0259,1206.8978,5.083548,1.961823
COc1ccc2n1[B-](F)(F)[N+]1=C(c3ccccc3)C=CC1=C2c1ccc(C)cc1,C1CCOC1,523.2492,546.65247,0.045592457,1005.5801,827.3484,4.6819167,2.4050574
COC(=O)c1ccc(C#Cc2ccc(N(C)C)cc2)cc1,CC(C)CC(C)(C)C,358.09436,385.3779,0.20666508,4390.0986,2992.404,4.462574,-0.063831806
CCCCCCCCC1(CCCCCCCC)c2cc(C=O)ccc2-c2ccc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)cc21,CCCCCC,384.49915,435.36932,0.53313917,4930.968,2908.677,4.5877094,4.9256353
Cn1cccc1-c1nc2ccccc2nc1C=CN1CCCC1,CC#N,407.88953,540.8696,0.29760978,4824.2456,3462.4583,4.2302585,3.7781963
CN(C)c1ccc(C=C2OC(=O)c3cc(N)ccc32)cc1,CCO,437.2097,543.8276,0.17950849,3943.5178,3028.572,4.352296,3.300361
c1ccc(-n2c(-c3ccc(-c4c5ccccc5c(-c5cccc(-n6c7ccccc7c7ccccc76)c5)c5ccccc45)cc3)nc3c4ccccc4c4ccccc4c32)cc1,CCOCC,377.87204,418.43378,0.7487025,4128.333,2753.246,4.4765825,1.4191976
CCN(CC)c1ccc(-c2cc3c(s2)c(C(=O)OC)cc(=O)n3C)cc1,CS(C)=O,435.64075,550.309,0.3956748,3825.672,3363.083,4.2922773,6.1328115
N#Cc1cc(-c2ccccc2)c(N2c3ccccc3Oc3ccccc32)c(-c2ccccc2)c1,C1CCCCC1,373.10895,486.59137,0.3346572,4791.393,3393.2473,3.645203,18.249733
N#Cc1ccc2c(c1)CCc1nc(-c3ccc([N+](=O)[O-])cc3)c3c(c1-2)CCc1cc(C#N)ccc1-3,C1CCOC1,327.1941,458.89288,0.03466013,6121.0664,4766.537,4.0277286,-0.7024269
CC(=O)O[B-]1(OC(C)=O)OC(C=Cc2cccc3ccccc23)=CC(C=Cc2cccc3ccccc23)=[O+]1,Cc1ccccc1,456.00436,521.0991,0.6563388,3764.5654,2512.782,4.5326824,3.3447325
N#CC(=Cc1cc(N(c2ccccc2)c2ccccc2)c(C=C(C#N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1N(c1ccccc1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,N#CC(=Cc1cc(N(c2ccccc2)c2ccccc2)c(C=C(C#N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1N(c1ccccc1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,473.7258,678.8714,0.5846708,5673.4556,2705.2324,3.9589455,2.9707923
COc1ccc(OC)c(-c2[nH]c(=O)n3c2-c2ccccc2C3=O)c1,CO,381.9438,496.64188,0.3348396,3971.5789,3616.5054,4.001927,8.414096
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1,CC(O)CN,563.1431,632.8372,-0.21356273,2995.716,570.7688,4.262616,6.8544774
Cc1ccc(C2=c3ccc(o3)=C(c3ccc(C)cc3)c3ccc([nH]3)-c3ccc4n3[P-](=O)(=O)[N+]3=C(C=CC3=C4c3ccc[nH]3)c3ccc2[nH]3)cc1,ClC(Cl)Cl,700.20056,710.5178,0.1961115,416.15674,504.25073,4.738762,3.2886548
CC1(C)CC(C=Cc2ccc(-n3ccnc3)cc2)=CC(=C(C#N)C#N)C1,CC1(C)CC(C=Cc2ccc(-n3ccnc3)cc2)=CC(=C(C#N)C#N)C1,406.71997,555.7212,0.2045862,5089.486,2636.5706,4.331616,2.835095
CC1=[N+]2C(=C(c3ccc(C#N)cc3)c3ccc(C)n3[B-]2(F)F)C=C1,CC#N,490.25616,523.2908,0.0025157928,1026.8481,1320.2439,4.6978545,3.9793692
CCOC(=O)COc1ccc(C=CC2=C3c4ccccc4C(c4[nH]c(C)cc4C)=[N+]3[B-](F)(F)n3c(C)cc(C)c32)cc1,CCCCCC,622.681,642.26416,0.19293505,1253.7876,1099.0864,4.9143887,1.2300439
Oc1ccccc1C=Nc1ccc(Cn2cncn2)cc1,Cc1ccccc1,303.28513,351.66434,0.006204605,4452.3633,2065.5786,3.666207,22.870098
c1ccc(Nc2nc(Nc3ccccc3)nc(Nc3ccc4c5cccc6cccc(c7cccc3c74)c65)n2)cc1,C1COCCO1,437.78625,486.76035,0.5104245,3411.571,2343.8738,4.394932,4.926484
O=C1/C(=C/C=C/c2cc3c4c(c2)CCCN4CCC3)CC/C1=C\C=C\c1cc2c3c(c1)CCCN3CCC2,Cc1ccccc1,491.07852,599.77216,0.23441598,4293.9097,2216.8784,4.7889686,1.2933984
Nc1ccc(-c2ccc(N)cc2)cc1,CCCCCC,282.8948,348.61835,0.2593887,4773.2812,2836.974,4.04551,4.763196
c1ccc2c(c1)CCc1c-2cnc2c1-c1ccccc1CC2,ClCCl,314.04425,356.36615,0.32481682,4624.2485,3602.4478,4.1716623,0.3007784
COc1nc(Cl)nc(Nc2ccc3c4cccc5cccc(c6cccc2c63)c54)n1,CCCCOCCCC,431.8926,484.02057,0.27440318,3012.817,2333.6216,4.4712825,5.6186957
CC(=O)c1ccc(C=CC=CC2=NC3C(=O)NC(N)=NC3N2C2CC(O)C(CO)O2)cc1,C1COCCO1,383.20795,494.03015,0.5792931,5284.2866,3250.571,4.36753,9.881749
CCN1c2ccc(C=NNc3ccccn3)cc2Sc2cc(-c3ccc(OC)cc3)ccc21,CCN1c2ccc(C=NNc3ccccn3)cc2Sc2cc(-c3ccc(OC)cc3)ccc21,370.84448,486.55225,0.17420943,5102.473,3710.362,4.2899127,6.4628367
Cc1c(C)c(-c2ccc(-c3cccnc3)cc2)c(C)c(C)c1B(c1c(C)c(C)c(-c2ccc(-c3cccnc3)cc2)c(C)c1C)c1c(C)c(C)c(-c2ccc(-c3cccnc3)cc2)c(C)c1C,ClCCl,332.27777,406.5643,0.31027636,4022.4065,3540.1216,5.029631,11.092459
Nc1cccc2cn[nH]c12,CO,292.6588,382.37567,0.17440447,5354.7725,3730.4478,3.3834152,4.1094246
C#CCN1C(=O)C(=Cc2ccc(OC)cc2)N=C1C,CCOC(C)=O,342.74045,449.69305,-0.054115593,4909.711,3706.7,3.9408054,5.625697
CCCCC[n+]1ccc(C=Cc2ccc(N(C)C)c3ccccc23)c2ccccc21,CC#N,505.51,702.05273,-0.03176403,5682.3975,1786.0249,4.307018,3.8347054
Cc1cccc2cc(-c3cc4cccc(C)c4oc3=O)oc12,CC#N,361.34634,443.3493,0.7259784,5864.9463,4329.023,4.328782,5.008329
CC(C)[Si](C#Cc1ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c2nc3c4ccccc4c(=O)c4ccccc4c3nc12)(C(C)C)C(C)C,ClCCl,448.70447,493.18057,0.3544059,2942.8838,2307.952,4.2054577,5.4883294
COCCOc1ccc(OCCOC)c(C=O)c1,CNC=O,342.23157,452.63153,0.16949591,5061.607,3795.004,3.4409335,7.3447003
COC(=O)C(Cc1ccc2oc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)nc2c1)NC(=O)OC(C)(C)C,CC1COC(=O)O1,322.67853,373.5868,1.0200942,3757.6174,3957.5447,4.304515,3.5226839
Oc1ccc(-c2ccco2)cc1-c1nc2ccccc2s1,ClCCl,355.57977,514.61584,0.02885148,5016.0234,3223.0742,3.4652333,6.3576255
N#Cc1c(C#N)c2cc(Br)ccc2c2ccc(Br)cc12,N#Cc1c(C#N)c2cc(Br)ccc2c2ccc(Br)cc12,370.03348,484.38766,0.025178164,7264.952,4282.2627,3.995905,13.7181
CCCCCCCCCCCCC(CCCCCCCCCC)Cn1c2cc(C=CC=Cc3nc4ccccc4s3)c3cccc4c5cccc6c(C=CC=Cc7nc8ccccc8s7)cc1c(c65)c2c34,C1CCCCC1,524.87415,589.0326,0.19670047,3662.2678,1803.8126,4.7999587,0.5438471
O=S(=O)([O-])c1cc(O)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c34,C1COCCO1,391.42203,397.5105,0.6797905,866.14746,2132.2476,4.3161855,13.52338
Cc1ccc(C2=C3C=CC(c4ccccc4)=[N+]3[B-](F)(F)n3c2ccc3-c2ccccc2)cc1,C1CCOC1,547.1134,578.0684,0.22971651,1179.8005,934.56494,4.702222,1.3483839
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1,Cl/C=C\Cl,780.8164,694.35223,0.16667277,964.68677,-373.72803,3.9785435,19.996544
Cc1ccc(-n2c(-c3ccccc3NS(=O)(=O)c3ccc(C)cc3)nc3c4ccccc4c4ccccc4c32)cc1,Cc1ccccc1,324.82086,377.75415,0.28665113,4437.6846,3369.66,4.392324,1.5747414
CC(=NNc1ccc(C#N)cc1)c1ccccn1,ClC(Cl)Cl,372.8817,450.91544,0.010886073,3788.3057,2982.509,4.270663,0.08865166
CC(C)(C)c1ccc(C2=c3sc4ccccc4c3=[N+]3C2=Nc2c(-c4ccc(C(C)(C)C)cc4)c4sc5ccccc5c4n2[B-]3(F)F)cc1,C1CCOC1,718.8887,757.4198,0.13636865,1148.2893,885.64136,4.932891,1.5550756
CC1(C)c2ccccc2N(c2ccc(-c3nc4c(C#N)ccc(C#N)c4nc3-c3ccc(N4c5ccccc5C(C)(C)c5ccccc54)cc3)cc2)c2ccccc21,Cc1ccccc1,436.11923,607.608,0.43729514,5044.8203,2670.4836,3.35156,16.007452
COc1ccccc1-c1nc(-c2ccccc2)c2ccccn12,CC#N,343.61603,472.825,0.17710988,6849.8013,4180.4585,3.8029068,6.2931824
CN1C(=CC2=C([S-])C(=Cc3sc4ccccc4[n+]3C)C2=O)C(C)(C)c2ccccc21,ClC(Cl)Cl,660.5857,677.76965,0.17023179,890.94653,844.124,5.239952,3.047717
CCOc1ccc2c(-c3nc(-c4cccc(Br)c4)no3)cc(=O)oc2c1,CCO,373.5813,461.37866,0.5469931,4944.195,3670.236,4.216662,5.289817
CN1CCN(c2ccc3c4c(cccc24)C(=O)c2ccccc2-3)CC1,CCCCO,449.86533,620.6831,0.121227205,6216.209,2276.603,4.00149,5.2105803
Cc1ccc2nc3c4c(c5ccccc5c3nc2c1)OC(=O)CC4c1ccc(F)cc1,ClC(Cl)Cl,400.2912,411.56067,0.16346976,1953.7616,2785.4917,3.8734615,9.34943
CCN(CC)c1cccc(C=O)c1,ClCCl,369.24734,507.52536,0.3568908,4021.9834,3805.6687,3.2455506,14.930599
CCC1(CC)c2cc(N(C)C)ccc2-c2ccc(C(F)(F)F)cc21,CCOCC,338.8472,386.68555,0.57916105,4776.941,2753.9119,4.5284095,6.0299826
CN(CC(O)c1cccc(O)c1)c1ccc([N+](=O)[O-])c(C2CC(c3cccc4ccccc34)=NN2c2ccccc2)c1,C1COCCO1,385.0322,483.5602,0.22829422,4361.442,4130.6567,4.7248,2.8982491
N#CC(C#N)=C(C=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccccc1,CO,470.01093,605.69586,0.009598643,4143.064,3104.9468,4.396069,0.5088153
COc1ccc(C2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C=Cc4ccc(N(C)C)cc4)cc(C)c32)cc1,CCC#N,584.83606,643.292,0.5253081,1792.2515,1645.5596,4.811333,3.601125
CCN(CC)c1ccc(C=Cc2ccc(-c3ccc(C=Cc4ccc(N(CC)CC)cc4)s3)s2)cc1,CN(C)C=O,442.62173,567.17865,0.28149956,5101.5356,2759.4795,4.6772084,4.111942
COc1cc(C=Cc2nc3ccccc3s2)c(OC)cc1C=Cc1nc(C)nc(C)n1,C1CCOC1,407.63095,462.81436,0.92732507,4171.3833,2884.6274,4.6944838,7.1678247
Cc1cc2nc3cc(C)c(N)cc3[n+](-c3ccccc3)c2cc1N,CC(C)O,509.88358,563.17505,0.2743218,1943.4349,2184.9265,4.5042048,4.8347607
CCCSc1ccc2n1[B-](F)(F)[N+]1=CC=CC1=C2c1ccccc1,CC#N,525.76447,555.8412,0.01195994,1109.4832,1108.6365,4.813725,2.463417
CN(C)c1ccc(C2=Cc3c4ccccc4cc[n+]3[B-](F)(F)O2)cc1,CO,432.80746,540.4548,0.33987987,3716.685,3803.2358,4.510743,-0.87299395
CN1c2ccccc2C(O)(c2ccccc2)c2cc([N+](=O)[O-])ccc21,CCO,371.6128,524.7252,-0.042992383,4024.0515,4364.1426,4.0753846,7.6551595
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1,ClC1CCCCC1,790.1414,698.53796,0.15992431,893.979,-331.64648,4.097748,20.76292
NS(=O)(=O)c1ccc(N2N=C(c3ccc(O)cc3)CC2c2ccc(Cl)cc2)cc1,CCO,348.63412,421.37384,0.51037854,4487.972,4078.7683,5.558056,1.025435
Oc1c(-c2ccco2)cccc1-c1nc2ccccc2s1,O,343.5771,586.7737,-0.06814012,6027.0723,3157.4275,3.32752,4.5579367
CCC1(CC)c2cc(C=C(C#N)C#N)ccc2-c2ccc(N(C)C)cc21,ClCCl,486.5513,624.30585,0.33068916,4037.4834,3058.607,4.5110235,2.122447
CN(C)c1ccc(C#Cc2ccc3c(N(C)C)cc(-c4ccccc4)cc3c2)cc1,CC#N,332.62512,474.34735,0.3111874,6538.656,4323.882,4.745074,0.63205767
COc1cccc(-n2c(-c3ccccc3)nc(C)c2C)c1,CCOC(C)=O,289.52466,359.93683,0.5220704,5630.43,3185.7537,4.4116936,5.202339
N#Cc1ccc(C2=Cc3cc4ccccc4cc3P2(=O)c2ccccc2)cc1,ClCCl,376.7427,443.43515,0.5115916,4793.1646,3756.6565,4.2183337,3.0589092
Nc1ccc(O)c(C(=O)[O-])c1,CO,341.22784,428.50104,0.15642369,3714.7554,3954.7258,3.3990502,7.972902
CCOC(=O)c1ccc2c(c1)[nH]c1c3ccc(C(=O)OCC)cc3sc21,CCCO,347.28525,405.2193,0.494254,6096.221,3868.4336,4.3985467,4.502547
COc1ccc2c(c1)c(C#N)cc1c(OC)c(OC)c3cc(C#N)c4cc(OC)ccc4c3c12,ClC(Cl)Cl,433.47864,460.64114,0.3622499,3065.7505,2451.8208,3.7100632,14.887569
c1ccc(-c2cc(-c3ccc(-c4nc(-c5ccccn5)c(-c5ccccn5)[nH]4)cc3)cc(-c3ccccn3)n2)nc1,CCCCCC,351.33868,408.94354,0.2566007,5653.7603,3644.2139,3.852478,0.87660694
N#C[Se]CCCCCOc1ccc2ccc(=O)oc2c1,C1COCCO1,321.33344,372.79324,0.09140962,5172.5337,4844.0654,4.033518,0.13630486
CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3Oc3cc(N4c5ccccc5C(C)(C)c5ccccc54)cc(c31)O2,Cc1ccccc1,394.1377,471.04828,0.865655,2517.7395,2158.421,4.088004,26.776695
CCCC1=Cc2nc1ccc1[nH]c(cc1CCC)c1nc(c(N)cc3[nH]c2cc3CCC)C(CCC)=C1,Cc1ccccc1,675.70984,694.0111,0.28105146,2759.6611,952.6145,4.4253807,9.809112
CN(C)c1ccc(C2=C3C=C(c4ccc(C#N)cc4)SC34c3ccccc3C2c2ccccc24)cc1,C1CCOC1,451.7682,592.6294,0.7977972,4469.3525,2628.3394,4.239475,4.636835
CCCCOc1ccc(C=CC=CC=Cc2ccc([N+](=O)[O-])cc2)cc1,CC1CCCCC1,411.13675,517.40466,0.34043503,4925.406,3518.0527,4.267524,4.512142
[C-]#[N+]c1ccc(-c2ccc(NC)cc2)cc1,CCOC(C)=O,318.86768,401.1268,0.68351984,5420.7725,3454.7,4.3555474,2.7499776
Cc1cc(O)c(C(C)C)cc1N=Cc1ccc(O)cc1,CC#N,339.81424,404.68585,-0.061608493,5581.407,4273.976,4.262951,0.52925825
CCCCc1cc(C=O)c2ccc3c(CCCC)cc(N4CCCCC4)c4ccc1c2c34,CO,433.98004,572.469,0.8029953,3948.0962,2467.8289,4.2445545,7.769912
CN(C)c1ccc(/C=C/C=C2\CC/C(=C\C=C\c3ccc(N(C)C)cc3)C2=O)cc1,C1CCCCC1,459.07184,528.50433,0.29871905,4638.0327,2891.755,4.5807853,0.81110096
Cc1nc(-c2cc(F)ccc2O)n2c1CCCC2,ClCCl,324.2705,438.1822,0.44847187,6224.1494,4346.0137,5.3100142,2.535431
c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)n2)cc1,C1CCOC1,361.35825,501.3085,0.49456248,4278.321,3802.016,4.485412,7.2120085
COc1cc(C=C2SC(=O)NC2=O)ccc1O,OCCO,346.043,427.4961,0.14920272,4673.335,6020.506,4.339797,1.6192164
O=Cc1ccc2ccc3cccc4ccc1c2c34,ClCCl,375.094,419.4343,-0.05742106,2118.1853,2621.0208,4.201673,11.786617
CC(C)c1cc(C(C)C)c(B2c3cc(N4c5ccccc5Oc5ccccc54)ccc3N(c3ccccc3)c3ccc(N4c5ccccc5Oc5ccccc54)cc32)c(C(C)C)c1,c1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(-n2c3ccccc3c3ccccc32)c1,469.04843,527.8525,0.82910776,3860.0308,2618.0068,3.6055446,24.49286
COC(=O)c1ccc(C=C2N=C(c3ccccc3)OC2=O)cc1,C1COCCO1,394.712,448.376,0.15956214,4081.294,3149.9487,4.5222516,2.2324014
Cc1ccccc1-c1c2ccc(=[N+]3CCN(C(=O)OC(C)(C)C)CC3)cc-2oc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc12,CCO,520.96387,548.3177,0.2090756,1644.4639,1080.404,4.824753,0.9562011
CCCCCCC(CCCCCC)n1c(=O)c2c3ccc4cccc5c6cccc7ccc(c2c1=O)c(c76)c3c45,CS(C)=O,404.0285,520.9261,0.33679515,3619.9116,2816.0554,4.47566,-3.6415524
Cc1c(C)n2c(COC(=O)CNC(=O)OC(C)(C)C)c(C)c(=O)n2c1=O,CCO,377.73285,445.58893,0.797037,4402.508,3163.606,3.8730733,16.22535
O=C(O)c1ccccc1Nc1ccccc1,ClC(Cl)Cl,333.50372,403.91534,0.060878187,3740.0935,4462.336,3.6795356,1.8777237
CC[N+]1=C(C=Cc2c(C)nn3c(-c4ccc(OC)cc4)ccnc23)C(C)(C)c2ccccc21,O,468.61966,561.888,0.16454925,3743.1733,2786.719,4.515784,2.8852177
N#Cc1cccc2ccccc12,CCOCC,307.10068,361.4937,0.15182526,5172.5967,4329.623,4.010953,5.7580113
C(=Cc1cc(-c2ccc3ccccc3c2)c(C=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1-c1ccc2ccccc2c1)c1ccc(N(c2ccccc2)c2ccccc2)cc1,C(=Cc1cc(-c2ccc3ccccc3c2)c(C=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1-c1ccc2ccccc2c1)c1ccc(N(c2ccccc2)c2ccccc2)cc1,433.60815,506.63666,0.47572827,6039.0723,2629.8948,4.5911098,-0.7407265
C1=C(c2ccc(-c3cccs3)s2)CCC(c2ccccc2)C1,CC#N,339.54974,418.3869,0.114274934,5580.286,3846.2217,4.270749,-1.2036014
CN(C)c1ccc(C=Cc2cc(C=Cc3ccc(N(C)C)cc3)nc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)n2)cc1,CCCCCCC,391.04126,434.46625,0.46182784,4798.0605,2883.8667,4.7064924,0.40308237
CCC1=C(C)C2=C(C)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C,CCC(C)C,520.89453,533.1621,0.8364103,792.8474,1399.6077,4.934993,5.19747
COc1ccc(-c2nc(C(C)=O)c(C)o2)cc1,CCOCC,259.2217,342.57538,-0.010238439,7389.874,5072.129,4.2584405,2.8041162
Cc1cc(C)c(B(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2c(C)cc(C)cc2C)c(C)c1,C1CCOC1,364.36435,439.91165,0.695364,3366.5981,2897.6946,4.329999,13.895596
Cc1ccccc1C(C#N)=Cc1ccc(N(C)C)cc1,ClC(Cl)Cl,370.6692,454.97675,-0.12218833,4248.1533,4675.8867,4.596787,-0.51348305
CN1C(C(=O)Nc2ccccn2)=C([O-])c2sccc2S1(=O)=O,CCO,356.99185,442.33655,-0.026367933,5061.531,5487.628,4.2989216,1.2965102
COc1ccc(N(c2ccc(OC)cc2)c2ccc3c4cccc5c(N(c6ccc(OC)cc6)c6ccc(OC)cc6)ccc(c6cccc2c63)c54)cc1,Cc1ccccc1,528.71265,588.0627,0.5690491,3093.5933,1786.0504,4.4862285,3.6169446
Cc1cccn2c1cc1c3ccccc3nc(-c3cccs3)c12,CS(C)=O,403.90787,498.53867,0.21892934,3812.1194,2753.037,3.9191947,10.810055
CC(C)(C)c1ccc(C2=c3sc4ccccc4c3=[N+]3C2=Nc2c(-c4ccc(C(C)(C)C)cc4)c4sc5ccccc5c4n2[B-]3(F)F)cc1,Cc1ccccc1,732.90906,763.16675,0.14258859,1113.8535,780.2451,4.955385,1.609642
Cc1s[c+](N2CCOCC2)sc1-c1cc(I)cc(I)c1[O-],ClCCl,400.34436,489.72702,-0.12625489,4236.325,2763.5378,4.026689,2.0918145
CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2nc(-c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3)nc(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)n2)cc1,O=P(c1ccccc1)(c1ccccc1)c1ccccc1Oc1ccccc1P(=O)(c1ccccc1)c1ccccc1,376.92645,479.80212,0.8002632,4093.7239,3620.0024,4.3790855,13.87406
CC[n+]1nc2cc3c(cc2c2cc(C)ccc21)N(C)CCC3,O,461.5866,527.3401,0.33798283,3463.1326,2180.8486,4.3161674,6.1067867
CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(C#Cc2ccc3c4ccc(C#Cc5ccc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc5)cc4n(-c4ccc(C(F)(F)F)cc4)c3c2)cc1,ClCCl,334.7534,424.31906,0.5314949,9254.49,4166.387,4.775803,5.8884373
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1,CCOC(C)=O,725.1669,684.5285,0.064043105,1346.1328,-69.63086,4.10937,11.035451
O=C1CCCc2c1[nH]c1cc3c(cc21)OCO3,CN(C)C=O,329.87787,418.25546,0.28746423,5685.736,3850.5757,4.7525687,1.0050192
C1=C(c2ccc(-c3cccs3)s2)CCC1,CCCCCC,334.33768,399.41376,-0.030528784,5520.6094,3721.3027,4.1770782,-0.8164449
O=Cc1cc(O)c(C=O)cc1O,C1COCCO1,387.664,480.44244,0.09280947,4027.9487,4418.0024,3.14177,2.1671433
CCc1ccc(-c2ccc(-c3nnc(-c4ccc(-c5nnc(-c6ccc(-c7ccc(CC)cc7)s6)o5)cc4)o3)s2)cc1,CCCCO,316.9505,394.4505,0.6879319,6110.869,5292.1963,4.252577,-0.6830187
Cc1ccc(C2=C3C=CC(Cl)=[N+]3[B-](F)(F)n3c(Cl)ccc32)cc1,C1CCCCC1,501.43872,507.89377,0.40364593,712.10596,861.177,5.080107,6.146718
CCOC(=O)CN1C(=O)C2=C(c3ccc(N4CCCCC4)cc3)N(CC(=O)OCC)C(=O)C2=C1c1ccc(C#N)cc1,CC#N,493.98563,569.7031,0.26071885,3377.205,2151.4492,4.465842,3.0656354
COc1cc(C=Cc2cc[n+](Cc3ccc(Br)cc3)cc2)ccc1O,CCCCCCO,434.64975,546.493,0.1473205,4495.629,2780.3147,4.375527,2.382124
N#Cc1cc(-c2ccc(F)cc2)cnc1O,ClC(Cl)(Cl)Cl,348.42303,403.721,0.49981952,4105.3184,3235.2996,4.0833015,7.965828
CC1=C(c2cccs2)C(C)=[N+]2C1=C(c1ccc(O)cc1)c1c(C)c(-c3cccs3)c(C)n1[B-]2(F)F,ClCCl,534.46814,594.7983,0.35835364,2088.0142,2013.7803,4.573854,3.7753153
CC(C)(C)c1ccc(-c2nc3c4ccc(-c5c6ccccc6cc6ccccc56)cc4c4cc(-c5c6ccccc6cc6ccccc56)ccc4c3n2-c2ccc(C(C)(C)C)cc2)cc1,ClCCl,378.6925,436.8018,0.46549222,4495.379,3323.8816,4.402202,3.2509985
CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,CCOC(C)=O,338.93164,433.13416,-0.048122108,5001.9087,5808.4365,4.4443903,2.3347673
c1ccc(-c2nc3c(ccc4[nH]ccc43)o2)cc1,CO,311.4372,401.0172,0.5874685,6745.2363,4970.527,4.179318,1.8342905
Nc1c(-c2nn(C3CC(O)C(CO)O3)c3ncnc(N)c23)ccc2ccccc12,OCCO,349.74292,450.14426,0.012252003,4902.037,4688.275,3.9187727,8.519548
N#Cc1ccc(C=C(c2ccccc2)c2ccccc2)cc1,C1CCOC1,334.91608,409.83917,-0.044309705,4716.112,4241.8843,4.117861,4.339617
COc1ccc(C2=[N+]3C(=Nc4c5c6ccccc6c6ccc(C(C)(C)C)cc6c5c(-c5ccc(OC)cc5)n4[B-]3(F)F)c3c2c2cc(C(C)(C)C)ccc2c2ccccc32)cc1,ClC(Cl)Cl,714.8175,751.66034,0.24948889,1131.7886,788.7251,5.066492,3.865182
N#Cc1c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21,c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1,407.71924,524.10333,0.85182804,7161.1045,3034.1697,4.817773,9.4478
CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc3c(c2)C2(c4cc(-c5ccc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc5)ccc4-3)c3ccccc3S(=O)(=O)c3ccccc32)cc1,ClCCl,360.79013,442.95438,0.91295266,4363.836,3469.2476,4.7894025,11.662701
COc1cc(N(c2ccccc2)c2ccc(C=C(C#N)C#N)c(OC)c2)ccc1C=C(C#N)C#N,CC(C)=O,457.28314,547.9726,0.06443709,3396.4097,3098.4436,4.713263,1.7029481
CCCCCCN1C(=O)c2cc(C#Cc3cccs3)c3c4c(cc(C#Cc5cccs5)c(c24)C1=O)C(=O)N(CCCCCC)C3=O,CCCCCCN1C(=O)c2cc(C#Cc3cccs3)c3c4c(cc(C#Cc5cccs5)c(c24)C1=O)C(=O)N(CCCCCC)C3=O,497.8401,602.0871,0.039665908,6147.4736,2238.9246,4.340993,9.632758
Nc1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(=[NH2+])cc-3oc2c1,O,500.80536,528.4584,0.8345566,1800.4171,1502.4072,4.694401,5.3742523
CC(=O)OCC1OC(N2C=CC3=Nc4nc(C)[n+](C)cc4CN3C2=O)C(O)C1O,CC#N,358.21765,407.58395,0.31304723,4306.566,4021.7227,4.316608,4.3259
COC(=O)C=Cc1sc(-c2ccc(N(C)C)cc2)c(-c2ccc(OC)cc2)c1O,CC#N,434.2514,575.77325,0.20789868,4701.686,3027.143,4.5075374,-0.69933987
N#Cc1c(C#N)c2cc(Cl)ccc2c2ccc(Cl)cc12,ClC(Cl)Cl,357.99326,372.82587,0.06049493,3312.7837,2791.4673,3.8721542,4.764327
O=c1ccc2cc3c(cc2o1)OCC3,CC(C)O,330.40283,379.7464,0.45968264,5573.928,4281.821,4.2285156,0.8546238
COC(=O)C(Cc1ccc2oc(-c3ccc(N(C)c4ccccc4)cc3)nc2c1)NC(=O)OC(C)(C)C,C1CCCCC1,353.5089,406.8737,0.7320179,3513.0513,3264.5222,4.4176497,2.7855148
CN(C)c1ccc(-c2ccc3c(=O)c(O)coc3c2)cc1,CC#N,352.76324,508.4296,0.19227776,5758.4087,3391.142,4.0272202,2.5290399
O=C1C(=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)S(=O)(=O)c2ccccc21,CO,458.51944,568.4146,-0.021733344,3297.8396,3093.7534,4.7425056,1.5192676
COc1ccc(-c2cc(-c3ccc(OC)cc3)c3c(N)nc(N4CCCC4)c(C#N)c3n2)cc1,CC#N,412.74185,507.20767,0.09504402,4580.8735,3360.8176,3.9775112,8.446138
C=Cc1ccc(OC)cc1,C1CCCCC1,277.22632,314.92798,0.34961474,5463.5728,3949.176,3.8119898,12.128153
c1ccc2cc(-c3c4ccccc4c(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c4ccccc34)ccc2c1,ClCCl,372.53036,412.1299,0.60379106,3905.746,2977.813,4.1284795,4.1029286
CC(C)(C)c1ccc(C2=CC3=C(c4ccccc4)c4cc(-c5ccc(C(C)(C)C)cc5)c(-c5ccc(C(C)(C)C)cc5)n4[B-](F)(F)[N+]3=C2c2ccc(C(C)(C)C)cc2)cc1,Cc1ccccc1,595.5005,631.5886,0.4758826,1538.3499,1143.0038,4.778017,2.770575
CCCCc1ccc(-n2c3c4cc(F)ccc4nc(-c4ccc(OC)cc4)c3c3c2c2c(-c4ccc(OC)cc4)nc4ccc(F)cc4c2n3-c2ccc(CCCC)cc2)cc1,ClC(Cl)Cl,314.28027,449.3639,-0.023143977,5268.9614,4709.7417,4.7003875,4.621741
COc1cc(C2=CC3=C(c4c(C)cc(C)cc4C)c4cc(-c5cc(OC)c(OC)c(OC)c5)c(-c5cc(OC)c(OC)c(OC)c5)n4[B-](F)(F)[N+]3=C2c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,C1CCCCC1,582.6282,630.03143,0.35893673,1994.7963,1794.2098,4.8594785,2.3382378
O=C(c1ccncc1)c1cc(-n2c3ccccc3c3ccccc32)ccc1-n1c2ccccc2c2ccccc21,Cc1ccccc1,384.75018,501.96436,0.20793995,4090.635,3461.1357,3.8107154,14.0798
CCOC(=O)COc1ccc(C=CC2=C3c4ccccc4C(c4[nH]c(C)cc4C)=[N+]3[B-](F)(F)n3c(C)cc(C)c32)cc1,CO,593.80096,653.87933,-0.05243689,1844.0303,1227.4941,4.9036756,-1.8262572
N#Cc1coc2ccccc2c1=O,ClC(Cl)Cl,335.62036,419.69345,-0.009282559,5748.097,4161.244,3.7707396,0.012281895
COC(=O)C=Cc1ccc2ccc3cccc4ccc1c2c34,CO,382.86627,450.56573,0.4751618,3358.3975,2817.1982,4.4407387,2.1539578
CCCCCCC(CCCCCC)N1C(=O)c2cccc3c(-c4ccc(OC)c5ccccc45)ccc(c23)C1=O,CCCCCC,344.64178,442.3062,0.30344436,6168.58,3350.0525,4.1801553,1.5697885
OCC1OC(Cc2cc(O)cc(C=Cc3ccc(O)c(O)c3)c2)C(O)C(O)C1O,ClC(Cl)Cl,300.3737,364.1915,-0.023462296,6697.802,4339.734,4.436343,21.714443
F[B-]12OC(c3ccccc3)=Nc3cccc([n+]31)N=C(c1ccccc1)O2,ClCCl,374.11337,423.9633,0.23776978,4325.3984,4008.4346,4.7119203,2.181221
Cc1ccc(C2=C3C=CC(c4ccccc4)=[N+]3[B-](F)(F)n3c(Cl)ccc32)cc1,C1CCCCC1,517.125,530.25995,0.23948047,881.0005,875.72534,4.8841133,5.0951676
CCOC(=O)c1c(-c2cc3cc4c(cc3oc2=O)OC(C)(C)CC4)nn(-c2cccc(Cl)c2)c1C(=O)OCC,ClCCl,331.85602,409.94077,0.28934714,5399.8516,4648.1816,4.3378663,3.910568
C[n+]1ccc(C=Cc2ccc3cc([O-])ccc3c2)cc1,CC#N,498.3772,596.4582,0.2470957,3895.223,2207.7903,4.4918575,3.5753376
Cc1c(C)c(N2c3ccccc3Oc3ccccc32)c(C)c(C)c1B(c1c(C)c(C)c(N2c3ccccc3Oc3ccccc32)c(C)c1C)c1c(C)c(C)c(N2c3ccccc3Oc3ccccc32)c(C)c1C,Cc1ccccc1,408.5379,532.9125,0.12350948,2464.9197,3235.5784,3.3918881,24.390524
COc1ccc(C#CC2=C3CCc4ccccc4C3=[O+][B-](F)(F)O2)cc1,ClCCl,442.92636,486.56836,0.534191,2998.3416,2405.8643,4.5746737,1.8733339
O=C1c2ccccc2-c2ccc(N3CCOCC3)c3cccc1c23,C1CCOC1,444.02792,587.23,0.39428455,5153.533,2279.8125,4.05076,9.148146
O=C1CC(c2ccc(F)cc2)c2c(c3ccccc3c3nc4ccccc4nc23)O1,ClC(Cl)Cl,396.73526,413.31866,0.18293616,2285.3113,2853.3677,3.7526193,10.386024
CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccccc1-c1nc(-c2ccccc2-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)nc(-c2ccccc2P(=O)(c2ccccc2)c2ccccc2)n1,CC#N,341.58875,541.7448,0.0362823,5022.9585,4418.6885,4.115759,7.196027
CN1C(=O)C(=Cc2ccncc2)N=C1C=Cc1ccncc1,C1COCCO1,389.61154,517.7781,0.117636025,5492.892,4385.324,4.028219,-0.8252473
CC1=[N+]2C(=C(c3ccccc3)c3ccc(C=Cc4ccc(C(=C(c5ccccc5)c5ccccc5)c5ccccc5)cc4)n3[B-]2(F)F)C=C1,C1CCOC1,581.52124,612.1633,0.42277887,1396.9119,1209.9003,4.755546,1.8239007
N#Cc1ccc(NN=Cc2ccc3ccccc3c2O)cc1,ClC(Cl)Cl,361.84253,441.01086,-0.051341683,4192.149,4051.7427,4.3678803,-0.32372856
O=C1C=C(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)c2ccccc21,CO,428.41574,469.80273,0.14343932,3710.1309,4780.8945,3.835093,0.34046125
COc1ccc(C=C2OC(=O)c3ccccc32)cc1,CO,353.3267,451.34833,0.047202796,5823.5757,5011.7744,3.989273,1.4503093
N#Cc1ccc(C#Cc2ccc3ccc4ccc(C#Cc5ccc(C#N)cc5)c5ccc2c3c45)cc1,CCCCCCO,395.5845,444.85272,0.6410773,3725.5457,3195.1802,4.778467,0.6146774
CCNc1cc2oc3cc(=[NH+]CC)c(C)cc-3c(-c3ccccc3C(=O)OCC)c2cc1C,CN(C)C=O,528.9306,534.4909,1.0397644,1060.9834,985.4492,5.1797266,4.8973227
Nc1ccc(C=C2OC(=O)c3ccccc32)cc1,CCO,400.36496,504.39276,0.08748329,4952.5415,3826.2349,4.3973937,3.2398336
CC1(C)CCc2c(c3ccccc3c3nc4c(nc23)c2c(c3ccccc34)OC(C)(C)CC2)O1,C1CCCCC1,436.57095,432.79022,0.21558887,2355.175,2504.4026,4.074852,14.707873
N#Cc1c(-c2ccc(Br)cc2)cc(-c2ccc(Br)cc2)[nH]c1=O,ClC(Cl)Cl,373.7014,432.7575,0.12522772,4015.4226,3408.9934,4.275422,1.1452703
Cc1ccc2sc3cc(CCC(=O)O)ccc3c(=O)c2c1,CCO,383.10245,425.92578,0.06960282,2206.5295,3062.462,3.7664094,6.7315993
N#CC(C#N)=Cc1ccc(-c2ccc(O)c(-c3nc4ccccc4s3)c2)s1,O,405.797,614.93787,-0.051244736,5886.2217,2732.187,3.1505504,-0.25353003
CCOC(=O)c1c2c3c(cccc3c3cc4c(cc13)[Si](C)(C)O[Si]4(C)C)N(C)C2=O,CC#N,358.11795,410.37326,0.47158405,3275.4873,3773.8447,3.755616,7.4632645
Cc1cc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)n1,CN(C)C=O,344.3993,459.80878,0.5703919,4755.326,4058.0688,4.4915247,5.244978
CN(C)c1ccc(C=Cc2ccc(-c3nnc(-c4ccc(-c5cc6ccccc6s5)cc4)o3)cc2)cc1,CO,359.10657,464.07657,0.1251525,5873.4707,4222.371,4.543093,3.4488566
O=C(O)c1ccccc1Nc1ccccc1,CC#N,343.04694,415.04123,0.031885207,3800.7917,4919.296,3.756568,2.3275504
CCN(CC)c1ccc(-n2c(C)ccc2C)cc1,CCCCCC,292.44983,350.45477,0.23958433,4154.3647,3458.79,3.4363465,0.51412296
CCCCCCCC1=C(C)C(=O)n2c1cc1[nH]c(C(=O)OC)c(C)c1c2=O,c1ccccc1,392.02383,444.12476,0.42993653,4820.8564,3187.9512,4.223458,4.3223047
CCCCCCCC(=O)Oc1ccc2c3cccc4c(OC(=O)CCCCCCC)ccc(c5cccc1c52)c43,Cc1ccccc1,457.01205,468.79895,0.90814435,1671.0823,1676.1866,4.6045423,10.371212
N#CC(C#N)=Cc1ccc2nc(C#Cc3ccc(N(c4ccc(C#Cc5nc6ccc(C=C(C#N)C#N)cc6s5)cc4)c4ccc(C#Cc5nc6ccc(C=C(C#N)C#N)cc6s5)cc4)cc3)sc2c1,Cc1ccccc1,478.74997,558.07605,0.59509385,4691.6855,2530.5837,4.724968,-0.05036688
CC(=O)c1ccc(-c2ccc3c(c2)C(=O)c2cc(-c4ccc(C(C)=O)cc4)ccc2-3)cc1,CC(=O)c1ccc(-c2ccc3c(c2)C(=O)c2cc(-c4ccc(C(C)=O)cc4)ccc2-3)cc1,393.03238,519.3579,0.3089725,5683.286,2503.3691,3.971703,6.6369476
O=C1c2cccn2[B-](F)(F)[n+]2ccccc21,C1CCCCC1,373.80072,488.24182,-0.04790175,5268.286,4824.3696,3.7980454,4.203208
CN(C)c1ccc(C#Cc2ccccc2)cc1,CN(C)C=O,323.27716,418.57434,0.2167772,5895.0366,5127.5654,4.384377,-0.24659157
COc1ccc2c(c1)c1cc(OC)ccc1n2-c1nc2ccccc2nc1-n1c2ccc(OC)cc2c2cc(OC)ccc21,C1CCOC1,386.18506,602.6368,0.019872397,4409.6333,4055.6572,3.9780056,9.242561
Oc1ccccc1C1=NC2c3cccc4cccc(c34)C2N1c1ccccc1,CO,342.59222,477.18683,0.0062978864,5312.713,4463.038,3.769639,8.882878
CC1=CC(c2ccc3cc(N(C)C)ccc3c2)=[O+][B-](F)(F)O1,ClCCl,466.949,587.71045,0.7675469,3368.1677,2699.7883,4.6992316,2.8655286
COc1ccc2cc(C3=[N+]4C(=Nc5c(-c6ccc7ccccc7c6)cc(-c6ccc7cc(OC)ccc7c6)n5[B-]4(F)F)C(c4ccc5ccccc5c4)=C3)ccc2c1,ClCCl,690.0637,736.36334,0.18703656,1835.6289,1073.9045,4.9120936,1.6326222
CC(C)(C)c1ccc2c(c1)c1cc3c4cc(C(C)(C)C)ccc4c4c5c6ccc(C(C)(C)C)cc6c6cc7c8cc(C(C)(C)C)ccc8c8c2c1c(c34)c(c78)c65,Cc1ccccc1,550.46747,640.0456,0.08699587,2473.44,2072.87,4.747484,6.629457
CCN(CC)c1ccc2cc(-c3cc(SC)c(C#N)c(=O)o3)c(=O)oc2c1,CS(C)=O,524.2587,580.5787,0.450607,2400.6152,1770.4419,4.8076024,4.477608
CCOC(=O)c1cccc(N)c1,CCCCCC,304.21826,367.76135,0.19885863,4227.61,3739.4832,3.3968508,7.5205164
Cc1ccc(C2=C3C=C(I)C=[N+]3[B-](F)(F)n3c2cc(I)c3I)cc1,C1CCCCC1,550.5953,574.48517,0.09552699,1410.4148,1435.0553,4.776945,-0.8356066
c1ccc(-c2nc3c(c4c2-c2ccccc2CC4)-c2ccccc2CC3)cc1,CCCCCC,302.3512,377.6369,-0.06722051,6349.7295,4439.3125,3.930009,3.9681191
CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2nc(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)nc(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)n2)cc1,ClC(Cl)Cl,369.79303,519.9302,0.65356636,3716.058,3403.4998,4.745335,71.3782
Oc1ccccc1-c1nc(-c2ccccc2)c2ccccn12,ClCCl,320.75784,466.94913,0.07096943,8169.6206,4638.6167,4.0396333,3.0547986
CCN(CC)c1ccc([N+]2=Cc3ccc4c5c(ccc4c3O[B-]2(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)C=[N+](c2ccc(N(CC)CC)cc2)[B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)O5)cc1,ClCCl,554.76605,659.2393,0.3603045,3639.3066,2781.8064,4.496176,20.206804
c1ccc(-c2cc(-c3ccc(N4c5ccccc5C(c5ccccc5)(c5ccccc5)c5ccccc54)cn3)nc(-c3ccccc3)n2)cc1,Cc1ccccc1,359.619,449.54556,0.43153793,4530.6875,3517.3872,4.029701,11.333685
CCOC(=O)CCCCCn1c2ccc(F)cc2c(=O)c2cc3c(cc21)c(=O)c1cc(F)ccc1n3CCCCCC(=O)OCC,CO,557.12805,567.1764,0.41052443,1831.5192,1509.9006,4.034939,20.03859
COc1cc2c(cc1-c1ccccc1)Cc1c3c(c4c(c1-2)-c1cc(OC)c(-c2ccccc2)cc1C4)C(=O)N(CCC(C)C)C3=O,CCOC(C)=O,405.90472,477.60898,0.5596273,5193.0825,2810.1626,4.348735,4.53434
Cc1ccc(C2=Cc3c4ccccc4cc[n+]3[B-](F)(F)O2)cc1,ClC(Cl)Cl,384.84372,448.22067,0.24389815,3836.6716,3560.0762,4.4952626,-1.2396026
CCN(CC)c1ccc(OC)c(C=O)c1,CCCCCC,382.94165,479.34488,0.37684718,4550.6157,3380.0742,3.1850781,10.233251
COC(=O)C(Cc1ccc2oc(-c3c4ccccc4cc4ccccc34)nc2c1)NC(=O)OC(C)(C)C,CO,388.42383,507.7802,0.24844822,4639.572,4107.0586,3.973497,4.869688
CN(C)c1ccc(-c2cccc3nsnc23)cc1,ClCCl,402.0527,599.8893,0.19112794,4595.7417,3616.4785,3.5260491,8.805858
CCCCN(CCCC)c1ccc(C=Cc2ccc3nc(C=Cc4ccc(N(C)C)cc4)c(-c4ccccc4)nc3c2)cc1,ClCCl,484.24646,623.05615,0.21822526,3967.962,2883.7007,4.7336917,2.220789
Nc1ccc2cc(-c3ccc(C(F)(F)F)cc3)oc(=O)c2c1,CN(C)C=O,351.37955,452.41174,0.34640113,6186.816,3189.4941,4.277337,5.3521037
CC(C)(C)c1ccc(-c2cc3ccc4cc(-c5ccc(C(C)(C)C)cc5)cc5ccc(c2)c3c45)cc1,C1CCCCC1,369.91418,408.85587,0.016819268,2945.989,2374.1458,3.7355444,52.467476
CN(C)c1ccc(N(C)C)cc1,C1CCCCC1,327.3477,323.6906,0.6247324,4688.5703,2198.1636,4.1690154,-0.83036995
Cc1cc2ccc(-c3cccc4cccc(-c5ccc6cc(C)c(=O)oc6c5)c34)cc2oc1=O,C1CCCCC1,326.03885,397.58768,0.16496637,8738.227,3930.6113,4.4209285,2.9470463
CCc1ccc(C=Nc2cc(C(C)C)c(O)cc2C)cc1,OCCO,348.4371,420.23352,0.021047354,5156.776,4292.1787,4.2543736,3.248271
O=Cc1ccc(-c2ccc(-c3nc4ccccc4s3)c(O)c2)o1,CCO,359.0845,525.4341,0.037930846,5214.868,3019.6453,3.4203625,3.6043007
COc1ccc2c3c(cccc13)C(=O)N(C)C2=O,O,366.7688,456.33838,0.26241812,4061.722,3455.0264,3.8527951,5.0944796
CC(C)[Si]1(C(C)C)c2cc(N(C)C)ccc2-c2ccc(C(F)(F)F)cc21,CCO,348.8069,432.0344,0.2911121,4612.8877,3266.8604,4.3888946,5.150652
CC(C)(C)C1Nc2ccccc2C(=O)N1c1ccccc1,c1ccccc1,332.8182,408.1108,0.14422743,4432.9473,3621.729,3.5771194,4.5234513
N#Cc1coc2ccccc2c1=O,CCCO,342.70026,437.97437,0.04257846,6707.752,4219.899,3.851821,2.2906027
CN1c2ccc(C(=O)c3ccccc3)cc2Sc2cc(C(=O)c3ccccc3)ccc21,C1CCOC1,393.03387,526.9029,0.23362938,4109.2944,2657.25,3.8052258,9.280917
CCOC(=O)c1ccccc1-c1c2ccc(=[N+](CC)CC)cc-2oc2c1c(=O)oc1cc3c(cc12)CCCN3C,O,588.5631,661.675,-0.14244771,2212.4302,1714.6842,4.681043,3.3333058
O=S1(=O)c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2C2(c3ccccc3-c3ccccc32)c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)ccc21,CN(C)C=O,343.56857,442.91675,0.7952367,3857.5884,4128.11,4.7331223,16.309467
c1ccc(-c2nn(-c3ccccc3)c3nc4ccc(N(c5ccccc5)c5ccccc5)cc4cc23)cc1,CCCCOCCCC,431.114,493.9449,0.7008455,3593.5737,2865.5247,3.8703876,17.243706
CCOC(=O)C=CC1=C(c2ccc(C)cc2)C2=Nc3c(-c4ccc(C)cc4)c(-c4ccc(OC)cc4)c(-c4ccc(C)cc4)n3[B-](F)(F)[N+]2=C1c1ccc(C)cc1,ClC(Cl)Cl,659.37976,704.61053,0.017835647,1258.1179,914.8269,4.824414,0.28142977
Cc1ccc2nc3cc4c5c(cccc5c3nc2c1)C(c1ccccc1)=C(c1ccccc1)O4,Cc1ccc2nc3cc4c5c(cccc5c3nc2c1)C(c1ccccc1)=C(c1ccccc1)O4,502.66034,572.5154,0.40184715,3847.8555,2491.7737,4.3907466,11.9112015
CCCCn1c2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc(C#N)cc2c2cc(C#N)cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c21,CCN(CC)CC,361.68744,406.8254,0.22165705,6264.1514,3326.3389,4.59056,1.8367147
COc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(OC)cc1C=Cc1ccncc1,C1CCOC1,407.66025,480.80258,0.5975151,4299.1504,3092.4653,4.639245,3.981087
[C-]#[N+]c1ccc(-c2ccc(N(C)C)cc2)cc1,CC(C)=O,322.82532,431.14227,0.6154486,5276.7656,3634.9207,4.305289,0.9320955
CCOC(=O)c1cc(C(=O)OCC)c2cc(C)ccc2n1,CCO,346.22766,434.07562,0.29373485,4632.096,4083.8503,3.5759914,4.1927204
CCn1c2ccccc2c2cc(C#Cc3cc(C#Cc4ccc5c(c4)c4ccccc4n5CC)nc(C#N)n3)ccc21,CCOC(C)=O,413.2318,492.81662,0.5864508,4017.678,3624.0022,4.4645777,2.299234
CCCCN1C(=O)c2ccc3c4c(-c5ccc(C(=C(c6ccccc6)c6ccccc6)c6ccccc6)cc5)cc5c6c(ccc(c7c(-c8ccc(C(=C(c9ccccc9)c9ccccc9)c9ccccc9)cc8)cc(c2c37)C1=O)c64)C(=O)N(CCCC)C5=O,CCCCN1C(=O)c2ccc3c4c(-c5ccc(C(=C(c6ccccc6)c6ccccc6)c6ccccc6)cc5)cc5c6c(ccc(c7c(-c8ccc(C(=C(c9ccccc9)c9ccccc9)c9ccccc9)cc8)cc(c2c37)C1=O)c64)C(=O)N(CCCC)C5=O,572.71063,709.994,0.08627114,8022.606,1158.6432,4.28418,10.371458
CC(C)(C)Nc1cc2oc3cc(NC(C)(C)C)c(F)cc3c(=O)c2cc1F,CCO,378.08246,443.66595,0.32302952,3947.9204,3007.866,4.356081,2.4218812
CN(C)c1ccc(C=Cc2nc3ccc(Br)cc3nc2-c2ccccc2)cc1,C1COCCO1,440.7492,545.1828,0.09852977,4426.431,2714.6455,4.5301833,2.2822518
c1ccc2c(c1)[nH]c1c3[nH]c4ccccc4c3c3nsnc3c21,CN(C)C=O,397.3678,493.89554,0.28383923,4241.6094,4031.1746,4.1311336,10.054783
O=C1OC(=O)c2ccc(N(c3ccccc3)c3ccc4ccc5cccc6ccc3c4c56)c3cccc1c23,ClCCl,459.70422,579.45233,0.10706113,4326.281,3293.874,4.146703,3.0723968
N#CC(C#N)=Cc1ccc(-c2cccc(-c3nc4ccccc4s3)c2O)o1,O,418.0139,644.63556,-0.08131087,5617.6826,2538.001,3.458787,-0.4766593
CC1=[N+]2C(=C(c3ccc(N4CCCCC4)cc3)c3ccc(C)n3[B-]2(F)F)C=C1,CO,505.04898,522.08185,0.021890283,944.7705,1646.6531,4.742887,2.2239766
Cc1ccc2nc3c4c(c5ccccc5c3nc2c1)OC(=O)CC4c1ccc(C(F)(F)F)cc1,ClC(Cl)Cl,394.32468,415.186,0.111966,2508.1423,3058.1257,3.973544,9.120959
CC(=O)c1cc2c(cc1F)NC(C)(C)CC2=O,CCO,366.38388,454.46402,0.3010088,4227.3975,3378.427,3.8791735,11.380899
c1ccc(-c2nc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cn3)oc2-c2ccccc2)cc1,CCOCC,351.1471,446.57678,0.6120193,6019.295,3677.1086,4.5270486,1.3005528
CCN(CC)c1ccc2c(c1)oc(=O)c1c(C)nc3c(cnn3-c3ccccc3)c12,CCN(CC)c1ccc2c(c1)oc(=O)c1c(C)nc3c(cnn3-c3ccccc3)c12,409.65024,452.35916,0.45251483,4665.837,2866.038,4.3030887,5.874419
NS(=O)(=O)c1ccc(N2N=C(c3ccc(O)cc3)CC2c2ccccc2)cc1,CC(C)O,348.03824,419.33707,0.567763,4625.892,4094.5554,5.56306,1.7517824
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(N(C)C)cc1,C1COCCO1,351.66455,510.54205,0.37931967,6272.9033,5582.126,4.0553126,6.3670864
CN(C)c1ccc(-n2c(-c3ccncc3)nc3nccnc32)cc1,CC#N,350.1634,487.0387,-0.13088062,4463.8364,4546.679,4.1213255,3.0240421
CCCCCCCCCCCCCCCCCCC1=[N+]2C(=C(NCCS(=O)(=O)[O-])c3ccc(CCCCCCCCCCCCCCCCCC)n3[B-]2(F)F)C=C1,C1CCOC1,415.87115,465.6624,0.7415397,2117.2983,2628.5842,4.434226,3.555942
CCCCNc1ccc2c3c(cccc13)C(=O)N(c1ccc(OCc3cc(Oc4ccc5c6c(cccc46)C(=O)N(CCCC)C5=O)cc(Oc4ccc5c6c(cccc46)C(=O)N(CCCC)C5=O)c3)cc1)C2=O,CN(C)C=O,424.27576,512.29114,0.17928393,3773.0374,2536.1194,4.4793987,2.0948343
CCCCOc1ccc(C=CC=CC=Cc2ccc([N+](=O)[O-])cc2)cc1,CC#N,410.24863,698.5801,0.12856092,5740.2236,4434.5444,4.3014336,1.2186823
CCN(CC)c1ccc2cc(C=CC(=O)c3cc4ccc(N(CC)CC)cc4oc3=O)c(=O)oc2c1,CCOC(C)=O,472.94415,533.16113,0.53571576,3566.2356,2490.7144,4.963215,3.0442107
F[B-]1(F)N(c2ccccc2)C=Cc2cccc[n+]21,CCOC(C)=O,415.20322,525.3185,0.3362685,3225.8247,4116.13,4.3574047,2.0313087
CCC1=C(C)C(=O)n2c1cc1c(C)c(CC(=O)O)c(C)n1c2=O,CC(C)=O,411.25977,489.2249,0.95440716,3223.6426,2871.5151,4.1366124,16.011297
N#Cc1c(N2CCCCC2)cc(-c2ccc(Br)cc2)c2c1CCc1ccccc1-2,N#Cc1c(N2CCCCC2)cc(-c2ccc(Br)cc2)c2c1CCc1ccccc1-2,369.21957,469.19928,0.26997107,4644.2583,3113.4546,4.1053185,6.030289
C(=Cc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1)c1ccncc1,C1CCOC1,373.20148,441.27228,0.37961233,5061.73,3502.813,4.872903,0.68702126
CC(C)(C)c1ccc2c(c1)c1ccc3cccc4c5cccc6oc(=O)c2c(c65)c1c34,C1CCOC1,411.88757,482.3871,0.39009768,3359.855,3019.5684,4.201756,9.830562
CC1=CC(Br)=CN2C[n+]3cc(Br)cc(C)c3N=C12,CO,416.05923,457.42566,0.15401904,3939.3245,2894.1387,4.2599487,1.529079
CCCCCCCCN1C(=O)C2=C(c3ccc(C=C4c5ccccc5C(=O)c5ccccc54)cc3)N(CCCCCCCC)C(=O)C2=C1c1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1,CCCCCCCCN1C(=O)C2=C(c3ccc(C=C4c5ccccc5C(=O)c5ccccc54)cc3)N(CCCCCCCC)C(=O)C2=C1c1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1,497.1601,600.06274,0.10615049,5889.738,1985.9048,4.0560284,6.821352
CCOC(=O)CCOc1ccccc1C(c1c(C)[nH]c2ccccc12)c1c(C)[nH]c2ccccc12,CO,285.3771,327.45358,0.19045456,5134.759,4034.221,4.110916,6.452374
Cc1ccc(C2=C3C=CC(C#Cc4ccccc4)=[N+]3[B-](F)(F)n3c(C#Cc4ccccc4)ccc32)cc1,ClCCl,597.3057,602.8208,1.1283157,674.5017,331.47412,4.964007,5.9684367
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1,N#CN1CCOCC1,658.4625,660.7915,-0.13902676,2307.5833,-425.77734,3.9398685,9.709537
CN(C)c1ccc(/C=C/c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1,Cc1ccccc1,374.27496,442.89417,0.102843806,4220.4688,3609.6372,4.6389227,1.0777612
NCCCCCCCCCCCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1ccc(O)cc1)C5=O,CN(C)C=O,523.6796,548.3374,0.72643924,1821.8799,893.0552,4.8304796,3.8051777
Cc1ccc(C2=C3C=C(I)C=[N+]3[B-](F)(F)n3cccc32)cc1,OCC(F)(F)F,484.33612,552.80457,0.051763445,2680.7402,2219.9387,4.417391,4.1136856
N#CC(C#N)=Cc1ccc(-c2ccc(-c3nc4ccccc4s3)c(O)c2)o1,CC#N,393.68323,545.74695,0.02759841,4893.184,2710.2217,3.4862459,0.14408302
CC(C)(C)c1cc(-c2cc3c(cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)n3-c3ccc(C(=C(c4ccccc4)c4ccccc4)c4ccccc4)cc3)n2-c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)cc(C(C)(C)C)c1,CC(C)(C)c1cc(-c2cc3c(cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)n3-c3ccc(C(=C(c4ccccc4)c4ccccc4)c4ccccc4)cc3)n2-c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)cc(C(C)(C)C)c1,400.11038,500.96738,0.78631365,5437.0205,3531.3052,4.09612,7.2348485
CCN(CC)c1ccc(C=Nc2cc3nc4ccccc4nc3cc2N=Cc2ccc(N(CC)CC)cc2O)c(O)c1,CC#N,477.55,572.89825,0.13110934,4741.074,2776.114,4.6157026,4.826455
O=C(O)c1ccc(C2=C(C=Cc3[se]c4ccccc4[n+]3CCCCS(=O)(=O)[O-])CCCC2=CC=C2[Se]c3ccccc3N2CCCCS(=O)(=O)[O-])cc1,ClC(Cl)Cl,771.4906,782.6139,0.11876428,631.03906,292.70605,4.74785,1.9604497
CCCCCCCCCn1c(-c2cc(-c3nc4ccccc4n3CCCCCCCCC)cc(-c3nc4ccccc4n3CCCCCCCCC)c2)nc2ccccc21,ClCCl,303.11996,370.5548,0.62553513,5666.255,4347.542,5.1363354,-0.632318
CN(C)c1ccc(-c2nc(-c3ccc(N(C)C)cc3)c3ccccc3n2)cc1,CC#N,376.01715,568.28436,0.025134176,4756.141,4117.6055,4.394961,3.478831
O=[N+]([O-])c1ccc(F)cc1C1CC(c2cccc3ccccc23)=NN1c1ccccc1,CC#N,369.13446,481.7692,0.12693793,5337.934,4779.466,4.733288,2.6003213
c1ccc2c(c1)[nH]c1cccnc12,CN(C)C=O,332.4534,363.53308,0.18543433,4263.1553,3087.6194,4.0869823,10.861586
COc1ccc2cc3c(C)cc(=O)oc3cc2c1,CCOC(C)=O,359.13248,440.38162,0.17741685,4174.913,3931.627,4.26356,4.6251855
Cc1c2oc3c(C)c(N)cc(C(=O)NC4OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C5CCCN5C(=O)C(C(C)C)NC4=O)c3nc-2c(C(=O)NC2OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C3CCCN3C(=O)C(C(C)C)NC2=O)c(N)c1=O,CCCCO,502.06955,608.73804,0.21067236,4123.2676,2352.1855,4.298991,1.2813673
COc1ccc(C2=CC(c3cc(OC)cc(OC)c3)=[O+][B-](F)(F)O2)cc1,CC#N,401.63635,549.61743,0.05622655,3877.5642,4784.7344,4.6436353,0.15460539
N#Cc1nc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)n1,N#Cc1nc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)n1,350.0317,454.93988,0.33182058,6869.3916,5029.2324,4.413688,2.8113089
CCC1=C(C)C2=C(c3c4ccccc4c(C)c4ccccc34)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C,ClCCl,509.29898,534.9649,0.5984014,1153.884,1522.6975,4.7407784,4.5815697
C(=Cc1c2ccccc2cc2ccccc12)c1ccc2ccccc2n1,CC1CCCCC1,406.95612,493.66656,0.41517738,4395.9224,3133.4119,4.3361645,4.8635063
Cc1ccc(-c2cc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)c(C#N)c(N3CCCCC3)c2)cc1,ClCCl,395.4712,494.0771,0.6901678,4302.8315,3187.0132,4.672519,5.3893375
NC(=O)CCC([NH+]=CC=C1C=C(C(=O)O)NC(C(=O)O)C1)C(=O)O,OCCO,440.9079,500.64096,0.057060182,2342.7695,2093.0786,3.7472804,29.512024
Cc1ccccc1-c1c2ccc(=[N+]3CCCC3)cc-2oc2cc(N3CCCC3)ccc12,CCO,537.4597,554.3206,0.44536978,1193.2932,987.7073,4.8916044,1.6079402
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1,C1CCNCC1,746.4556,685.3953,-0.023474753,1425.9539,-286.24316,4.065956,17.562841
N#Cc1cc2ccccc2oc1=N,CS(C)=O,354.7858,414.90387,0.024206907,5414.2324,4441.169,3.9941733,1.395884
CCN(CC)c1cc2ccc3cccc4ccc(c1)c2c34,CCCCCC,391.82846,433.72534,0.45917618,2752.3062,1530.9747,3.99226,22.958649
O=C1c2ccccc2S(=O)(=O)c2ccc(-n3c4ccccc4c4ccccc43)cc21,c1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(-n2c3ccccc3c3ccccc32)c1,406.00638,528.84973,0.38736168,5983.0513,3264.3757,3.5280485,15.64859
c1ccc(-c2nnc(-c3cc(-c4nnc(-c5ccccc5)o4)c(-n4c5ccccc5c5ccccc54)cc3-n3c4ccccc4c4ccccc43)o2)cc1,Cc1ccccc1,361.7953,457.98593,0.1812923,5493.0684,3805.9683,3.560277,4.65587
CN1C(=CC2=C([O-])C(=Cc3oc(-c4ccc(-c5ccccc5)cc4)c[n+]3C)C2=C(C#N)C#N)C(C)(C)c2ccccc21,ClC(Cl)Cl,594.0962,639.1615,0.37789273,2089.347,1508.545,4.9654226,5.112013
CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)N(CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc21,O,715.2316,738.6987,0.44494468,836.64526,1702.1447,5.1598806,4.7794266
CCCCn1c2ccc(C=C(C#N)c3ccc([N+](=O)[O-])cc3)cc2c2cc(Cn3c(-c4ccc5c(c4)c4ccccc4n5CCCC)nc4ccccc43)ccc21,CCOC(C)=O,408.47076,533.21436,0.11544146,4889.497,4007.311,4.6404243,-0.058998108
CC[N+]1=C(C=Cc2ccc3ccc4cccc5ccc2c3c45)C(C)(C)c2ccccc21,CC#N,499.9704,621.0461,0.05805111,4132.049,2921.2305,4.3363113,3.546751
c1cc(N2CCCC2)ccn1,CCO,280.14456,351.4306,-0.14534166,2366.1313,7467.036,3.1011853,-0.100379944
CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(N(c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(N(c6ccc(-n7c8ccc(C(C)(C)C)cc8c8cc(C(C)(C)C)ccc87)cc6)c6ccc(-n7c8ccc(C(C)(C)C)cc8c8cc(C(C)(C)C)ccc87)cc6)cc5)ccc3-4)cc2)c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc2)cc1,CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(N(c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(N(c6ccc(-n7c8ccc(C(C)(C)C)cc8c8cc(C(C)(C)C)ccc87)cc6)c6ccc(-n7c8ccc(C(C)(C)C)cc8c8cc(C(C)(C)C)ccc87)cc6)cc5)ccc3-4)cc2)c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc2)cc1,325.33966,436.4148,0.5780137,6154.374,3611.0742,4.921527,22.177938
CSc1sc(C(=O)c2ccccc2)c2nn[nH]c(=O)c12,CO,388.9493,493.18985,0.037209153,4157.445,3888.5652,3.83863,0.22577095
O=C1C(=Cc2ccc3oc4ccccc4c3c2)S(=O)(=O)c2ccccc21,CC(C)=O,378.1819,439.2633,0.10337868,4696.123,3448.0894,4.483501,1.221559
Cc1cccc(NC(=O)c2ccc(N(C)C)cc2)c1,CCOCC,305.30222,464.05524,-0.008016497,5246.3857,5503.7607,4.4825506,1.6974201
CCCCn1c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c2ccc3c4cc(-c5ccc(C(F)(F)F)cc5)ccc4n(CCCC)c3c21,ClCCl,341.44406,430.93567,0.31232795,5603.333,3146.227,4.715193,13.813419