smiles
stringlengths 13
37
| canonsmiles
stringlengths 12
39
| isSmilesEqual
bool 2
classes | generic_scaffold
stringlengths 12
31
| scaffold
stringlengths 0
37
| rdkit_WT
float64 146
259
| rdkit_MR
float64 29.7
65.2
| rdkit_LogP
float64 -3.99
5.42
| rdkit_HA
float64 0
7
| rdkit_HD
float64 0
5
| rdkit_NumAtoms
float64 10
35
| rdkit_TPSA
float64 0
158
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(O)C=C(CO)C1=C(N)N=CS1
|
CC(O)C=C(CO)c1scnc1N
| false
|
CCC(CC(C)C)C1CCCC1C
|
c1cscn1
| 200.263
| 53.27
| 0.4818
| 5
| 3
| 25
| 79.37
|
ClC1=C2C(C=CN2N=NC1=N)C#C
|
C#CC1C=Cn2nnc(=N)c(Cl)c21
| false
|
CCC1CCC2CCC(C)C(C)C12
|
N=c1cc2n(nn1)C=CC2
| 192.609
| 47.7907
| 0.61207
| 4
| 1
| 18
| 54.56
|
CC(=N)N(O)S(=O)(=O)OCC1CC1
|
CC(=N)N(O)S(=O)(=O)OCC1CC1
| true
|
CC(C)C(C)C(C)(C)CCC1CC1
|
C1CC1
| 208.239
| 44.622
| 0.34617
| 5
| 2
| 25
| 90.69
|
NCCC1=CC=C(CC(=C)C#C)S1
|
C#CC(=C)Cc1ccc(CCN)s1
| false
|
CCCC1CCC(CC(C)CC)C1
|
c1ccsc1
| 191.299
| 58.7544
| 1.9812
| 2
| 1
| 26
| 26.02
|
CC(O)C1=CN(C)SC1=NN1CC1
|
CC(O)c1cn(C)sc1=NN1CC1
| false
|
CC1CC(CC2CC2)C(C(C)C)C1
|
c1cc(=NN2CC2)s[nH]1
| 199.279
| 51.0598
| 0.2712
| 5
| 1
| 26
| 40.53
|
NCC(C=CC1=C(O)SN=N1)C#C
|
C#CC(C=Cc1nnsc1O)CN
| false
|
CCC(CC)CCC1CCCC1C
|
c1csnn1
| 195.247
| 51.9852
| 0.465
| 5
| 2
| 22
| 72.03
|
OCC1=CSC=C1C1=CNC(=O)N1
|
O=c1[nH]cc(-c2cscc2CO)[nH]1
| false
|
CCC1CCCC1C1CCC(C)C1
|
O=c1[nH]cc(-c2ccsc2)[nH]1
| 196.231
| 50.6492
| 0.9238
| 3
| 3
| 21
| 68.88
|
CC1C2=C(N3CC1(O)C3)C(=N)SN2
|
CC1c2[nH]sc(=N)c2N2CC1(O)C2
| false
|
CC1CCC2C1C1CC(C)(C1)C2C
|
N=c1s[nH]c2c1N1CC(C2)C1
| 197.263
| 50.1022
| 0.22387
| 4
| 3
| 24
| 63.11
|
C=C1CCC=CC2=CSC=C2OC1
|
C=C1CCC=Cc2cscc2OC1
| false
|
CC1CCCCC2CCCC2CC1
|
C=C1CCC=Cc2cscc2OC1
| 192.283
| 57.222
| 3.4901
| 2
| 0
| 25
| 9.23
|
C=CCOC1=NNC(=S)NCCC1
|
C=CCOC1=NNC(=S)NCCC1
| true
|
CCCCC1CCCCC(C)CC1
|
S=C1NCCCC=NN1
| 199.279
| 56.5544
| 0.7604
| 3
| 2
| 26
| 45.65
|
CCC1(C)C(C#N)N2C=C(Cl)C=C12
|
CCC1(C)c2cc(Cl)cn2C1C#N
| false
|
CCC1C2CC(C)CC2C1(C)CC
|
c1cc2n(c1)CC2
| 194.665
| 51.735
| 2.88748
| 2
| 0
| 24
| 28.72
|
ClC1=C(ON=C)OC(CC2CN2)=C1
|
C=NOc1oc(CC2CN2)cc1Cl
| false
|
CCCC1CC(CC2CC2)CC1C
|
c1coc(CC2CN2)c1
| 200.625
| 49.3897
| 1.4417
| 4
| 1
| 22
| 56.67
|
CC12C(O)CC1C1NCC1S2(=O)=O
|
CC12C(O)CC1C1NCC1S2(=O)=O
| true
|
CC1CC2C3CCC3C(C)(C)C12C
|
O=S1(=O)C2CCC2C2NCC21
| 203.263
| 47.0173
| -1.1053
| 4
| 2
| 26
| 66.4
|
NCC1CC1C1=C(CO)OC(=O)S1
|
NCC1CC1c1sc(=O)oc1CO
| false
|
CCC1CC(C)CC1C1CC1CC
|
O=c1occ(C2CC2)s1
| 201.247
| 48.6802
| 0.2558
| 5
| 2
| 24
| 76.46
|
CC1=CSN=C1CC1=NNC(=O)O1
|
Cc1csnc1Cc1n[nH]c(=O)o1
| false
|
CC1CCC(CC2CCCC2C)C1
|
O=c1[nH]nc(Cc2ccsn2)o1
| 197.219
| 46.7807
| 0.71862
| 5
| 1
| 20
| 71.78
|
CC=C(C1CC1)C1=NSN=C1NO
|
CC=C(c1nsnc1NO)C1CC1
| false
|
CCC1CCCC1C(CC)C1CC1
|
C=C(c1cnsn1)C1CC1
| 197.263
| 51.6932
| 2.1525
| 5
| 2
| 24
| 58.04
|
C(C#CC1CCNC1)C1=NN=NS1
|
C(#CC1CCNC1)Cc1nnns1
| false
|
C1CCC(CCCC2CCCC2)C1
|
C(#CC1CCNC1)Cc1nnns1
| 194.263
| 50.1607
| 0.0885
| 5
| 1
| 23
| 50.7
|
NC(=S)NC=NC(C#N)C(=C)CO
|
C=C(CO)C(C#N)N=CNC(N)=S
| false
|
CCC(C)C(CC)CCCC(C)C
| 198.251
| 54.0399
| -0.71142
| 4
| 3
| 23
| 94.43
|
|
OC1CNCC2(CC2)NNS1(=O)=O
|
O=S1(=O)NNC2(CC2)CNCC1O
| false
|
CC1CCCC2(CC2)CCC1(C)C
|
O=S1(=O)CCNCC2(CC2)NN1
| 207.255
| 46.0327
| -2.1354
| 5
| 4
| 26
| 90.46
|
CC(=O)C1C2CC1C(O2)S(O)(=O)=O
|
CC(=O)C1C2CC1C(S(=O)(=O)O)O2
| false
|
CC(C)C1C2CC1C(C(C)(C)C)C2
|
C1OC2CC1C2
| 206.219
| 42.4876
| -0.1758
| 4
| 1
| 23
| 80.67
|
CC1=C(CC#CCN)CS(=O)(=O)N1
|
CC1=C(CC#CCN)CS(=O)(=O)N1
| true
|
CCCCCC1CC(C)(C)CC1C
|
O=S1(=O)CC=CN1
| 200.263
| 51.0699
| -0.4544
| 3
| 2
| 25
| 72.19
|
CC1CC(N)C1C1=CN(O)C(=O)S1
|
CC1CC(N)C1c1cn(O)c(=O)s1
| false
|
CC1CC(C2C(C)CC2C)CC1C
|
O=c1[nH]cc(C2CCC2)s1
| 200.263
| 50.2609
| 0.5978
| 5
| 2
| 25
| 68.25
|
ONC(=O)N1CC2C(C=C)N2C1=S
|
C=CC1C2CN(C(=O)NO)C(=S)N12
| false
|
CCC(C)C1CC2C(CC)C2C1C
|
S=C1NCC2CN12
| 199.235
| 49.2342
| -0.0755
| 3
| 2
| 22
| 55.58
|
CC1N=CNC1COS(=O)(=O)CO
|
CC1N=CNC1COS(=O)(=O)CO
| true
|
CCC(C)(C)CCC1CCCC1C
|
C1=NCCN1
| 208.239
| 46.8353
| -1.3288
| 6
| 2
| 25
| 87.99
|
NC1=C(C=C(O)S1)C(N)(CO)CO
|
Nc1sc(O)cc1C(N)(CO)CO
| false
|
CCC(C)(CC)C1CC(C)CC1C
|
c1ccsc1
| 204.251
| 50.4332
| -0.8255
| 6
| 5
| 25
| 112.73
|
CN1C(=S)NC2C(O)C(N=C12)C#C
|
C#CC1N=C2C(NC(=S)N2C)C1O
| false
|
CCC1CC2C(C)C(C)CC2C1C
|
S=C1NC2=NCCC2N1
| 195.247
| 53.3475
| -1.0503
| 3
| 2
| 22
| 47.86
|
O=C1N2N=CSC2=NCCC11CO1
|
O=C1N2N=CSC2=NCCC12CO2
| false
|
CC1C2CCCC2CCCC12CC2
|
O=C1N2N=CSC2=NCCC12CO2
| 197.219
| 48.531
| 0.0338
| 5
| 0
| 20
| 57.56
|
CNC(C)C1=C2OCCC2=C(O)S1
|
CNC(C)c1sc(O)c2c1OCC2
| false
|
CCC(C)C1CC(C)C2CCCC21
|
c1scc2c1CCO2
| 199.275
| 52.6575
| 1.669
| 4
| 2
| 26
| 41.49
|
CC1=C(N)C(=CS1)N1C=NCC1=N
|
Cc1scc(N2C=NCC2=N)c1N
| false
|
CC1CCC(C2CCCC2C)C1C
|
N=C1CN=CN1c1ccsc1
| 194.263
| 57.0331
| 1.46429
| 4
| 2
| 23
| 65.47
|
NNC1=NC(N)=C(C=C)C(O)=C1Cl
|
C=Cc1c(N)nc(NN)c(Cl)c1O
| false
|
CCC1CC(C)C(CC)C(C)C1C
|
c1ccncc1
| 200.629
| 53.2253
| 0.9514
| 5
| 4
| 22
| 97.19
|
CCC(=CC(=C)S(=O)(=O)C#C)C#C
|
C#CC(=CC(=C)S(=O)(=O)C#C)CC
| false
|
CCC(CC)CC(C)C(C)(C)CC
| 194.255
| 54.0998
| 1.4752
| 2
| 0
| 23
| 34.14
|
|
CC1NC(=S)NNC2=C(C)SN=C12
|
Cc1snc2c1NNC(=S)NC2C
| false
|
CC1CCC2C(C)CCC2C(C)C1
|
S=C1NCc2nscc2NN1
| 214.319
| 57.7581
| 1.31712
| 4
| 3
| 23
| 48.98
|
O=S1(=O)CC2CC(C2)COC=CN1
|
O=S1(=O)CC2CC(COC=CN1)C2
| false
|
CC1(C)CCCCCC2CC(C2)C1
|
O=S1(=O)CC2CC(COC=CN1)C2
| 203.263
| 48.2285
| 0.4334
| 3
| 1
| 26
| 55.4
|
N=C1OC2=CSN(CCC#C)C2=N1
|
C#CCCn1scc2oc(=N)nc1-2
| false
|
CCCCC1CCC2CC(C)CC12
|
N=c1nc2[nH]scc-2o1
| 193.231
| 48.2967
| 1.14517
| 5
| 1
| 20
| 54.81
|
CC(=N)NC(C)(C)C1=CC(=O)NS1
|
CC(=N)NC(C)(C)c1cc(=O)[nH]s1
| false
|
CC(C)CC(C)(C)C1CCC(C)C1
|
O=c1ccs[nH]1
| 199.279
| 54.5021
| 1.25827
| 3
| 3
| 26
| 68.74
|
CC1C2=CC=C(CC=CNC1=O)S2
|
CC1C(=O)NC=CCc2ccc1s2
| false
|
CC1CCCCC2CCC(C2)C1C
|
O=C1Cc2ccc(s2)CC=CN1
| 193.271
| 53.7207
| 2.0376
| 2
| 1
| 24
| 29.1
|
CC12COCCCC11CNC(=S)N21
|
CC12COCCCC13CNC(=S)N23
| false
|
CC1CCC23CCCCCC2(C)C13
|
S=C1NCC23CCCOCC2N13
| 198.291
| 53.6287
| 0.498
| 2
| 1
| 27
| 24.27
|
N=C1NC2=C(NSC2=O)C2CC1C2
|
N=C1Nc2c([nH]sc2=O)C2CC1C2
| false
|
CC1CC2C(C)CCC2C2CC1C2
|
N=C1Nc2c([nH]sc2=O)C2CC1C2
| 195.247
| 51.7541
| 1.33277
| 3
| 3
| 22
| 68.74
|
CCC1=NSC(C)=C1C(CN)=CC
|
CC=C(CN)c1c(CC)nsc1C
| false
|
CCC(CC)C1C(C)CCC1CC
|
c1cnsc1
| 196.319
| 58.9344
| 2.37592
| 3
| 1
| 29
| 38.91
|
CNN1C2C(N)C2C(=C)CS1(=O)=O
|
C=C1CS(=O)(=O)N(NC)C2C(N)C12
| false
|
CCC1C2C(C)C2C(C)CC1(C)C
|
C=C1CS(=O)(=O)NC2CC12
| 203.267
| 49.0789
| -1.3519
| 4
| 2
| 26
| 75.43
|
CN(C=N)C=NCC1=C(N)C=CS1
|
CN(C=N)C=NCc1sccc1N
| false
|
CCC(C)CCCC1CCCC1C
|
c1ccsc1
| 196.279
| 57.4741
| 1.39747
| 4
| 2
| 25
| 65.47
|
CCC(CC)=CC1=C(SN=N1)C#C
|
C#Cc1snnc1C=C(CC)CC
| false
|
CCC(CC)CC1CCCC1CC
|
c1csnn1
| 192.287
| 56.403
| 2.7228
| 3
| 0
| 25
| 25.78
|
O=C1NC(CC2OC2CC#C)=NS1
|
C#CCC1OC1Cc1nsc(=O)[nH]1
| false
|
CCCC1CC1CC1CCC(C)C1
|
O=c1[nH]c(CC2CO2)ns1
| 196.231
| 48.5497
| 0.1646
| 4
| 1
| 21
| 58.28
|
CNC1C2OC1C1C(C)C2S1(=O)=O
|
CNC1C2OC1C1C(C)C2S1(=O)=O
| true
|
CCC1C2CC1C1C(C)C2C1(C)C
|
O=S1(=O)C2CC1C1CC2O1
| 203.263
| 47.1685
| -0.8429
| 4
| 1
| 26
| 55.4
|
NC1C2CC2CC11NC(=S)NC1=N
|
N=C1NC(=S)NC12CC1CC1C2N
| false
|
CC1CC(C)C2(C1)CC1CC1C2C
|
N=C1NC(=S)NC12CC1CC1C2
| 196.279
| 53.5165
| -0.45273
| 3
| 4
| 25
| 73.93
|
CC1=NN=C(CCN2CCN=C2)S1
|
Cc1nnc(CCN2C=NCC2)s1
| false
|
CC1CCC(CCC2CCCC2)C1
|
C1=NCCN1CCc1nncs1
| 196.279
| 53.282
| 0.73292
| 5
| 0
| 25
| 41.38
|
CCC1(C)CC(C1O)C1=CN=CS1
|
CCC1(C)CC(c2cncs2)C1O
| false
|
CCC1(C)CC(C2CCCC2)C1C
|
c1ncc(C2CCC2)s1
| 197.303
| 53.8768
| 2.4076
| 3
| 1
| 28
| 33.12
|
NC(=N)C1C=CCC2=C1N=C(N)S2
|
N=C(N)C1C=CCc2sc(N)nc21
| false
|
CC1CC2CCCC(C(C)C)C2C1
|
C1=CCc2scnc2C1
| 194.263
| 54.0255
| 0.85717
| 4
| 3
| 23
| 88.78
|
CC1NC(=N)OCCN(O)S1(=O)=O
|
CC1NC(=N)OCCN(O)S1(=O)=O
| true
|
CC1CCCC(C)C(C)(C)C(C)C1
|
N=C1NCS(=O)(=O)NCCO1
| 209.227
| 43.6887
| -1.09203
| 5
| 3
| 24
| 102.72
|
N=C1NCC2=C(ON=CN1)SC=C2
|
N=C1NC=NOc2sccc2CN1
| false
|
CC1CCCCC2CCCC2CC1
|
N=C1NC=NOc2sccc2CN1
| 196.235
| 51.1411
| 0.69777
| 4
| 3
| 21
| 69.5
|
CC=C(C)C=C(C)NC(=S)N(C)N
|
CC=C(C)C=C(C)NC(=S)N(C)N
| true
|
CCC(C)CC(C)CC(C)C(C)C
| 199.323
| 60.8721
| 1.5364
| 2
| 2
| 30
| 41.29
|
|
CCC#CC(=O)N1C=C(Cl)C=C1O
|
CCC#CC(=O)n1cc(Cl)cc1O
| false
|
CCCCC(C)C1CC(C)CC1C
|
c1cc[nH]c1
| 197.621
| 49.8003
| 1.9007
| 3
| 1
| 21
| 42.23
|
CC1NS(=O)(=O)NC=C(C#C)C1=O
|
C#CC1=CNS(=O)(=O)NC(C)C1=O
| false
|
CCC1CCC(C)(C)CC(C)C1C
|
O=C1C=CNS(=O)(=O)NC1
| 200.219
| 46.5762
| -1.1013
| 3
| 2
| 21
| 75.27
|
CC12C(O)CC1S(=O)(=O)C=CC2O
|
CC12C(O)C=CS(=O)(=O)C1CC2O
| false
|
CC1CCC(C)(C)C2CC(C)C12C
|
O=S1(=O)C=CCC2CCC21
| 204.247
| 46.5854
| -0.5711
| 4
| 2
| 25
| 74.6
|
CC1CC1C1CN(C(N)=S)C(=O)O1
|
CC1CC1C1CN(C(N)=S)C(=O)O1
| true
|
CC(C)C1CC(C2CC2C)CC1C
|
O=C1NCC(C2CC2)O1
| 200.263
| 51.0314
| 0.7068
| 3
| 1
| 25
| 55.56
|
CC(NS(=O)(=O)CCCC=O)C#C
|
C#CC(C)NS(=O)(=O)CCCC=O
| false
|
CCCCCC(C)(C)CC(C)CC
| 203.263
| 50.5155
| -0.0934
| 3
| 1
| 26
| 63.24
|
|
COC12CNN=C1C(C)=CS2(=O)=O
|
COC12CNN=C1C(C)=CS2(=O)=O
| true
|
CCC12CCCC1C(C)CC2(C)C
|
O=S1(=O)C=CC2=NNCC21
| 202.235
| 47.8545
| -0.3795
| 5
| 1
| 23
| 67.76
|
C=CCCC1=NC(=N)N(CC=C)S1
|
C=CCCc1nc(=N)n(CC=C)s1
| false
|
CCCCC1CC(C)C(CCC)C1
|
N=c1ncs[nH]1
| 195.291
| 54.6737
| 1.72867
| 4
| 1
| 26
| 41.67
|
OC12CS(=O)(=O)C1(OC(=C)C2)C#N
|
C=C1CC2(O)CS(=O)(=O)C2(C#N)O1
| false
|
CCC12CC(C)CC1(C)CC2(C)C
|
C=C1CC2CS(=O)(=O)C2O1
| 201.203
| 41.9226
| -0.70022
| 5
| 1
| 20
| 87.39
|
CC1=NC=C(OC=CCNC=O)S1
|
Cc1ncc(OC=CCNC=O)s1
| false
|
CCCCCCCC1CCC(C)C1
|
c1cscn1
| 198.247
| 50.6857
| 1.09002
| 4
| 1
| 23
| 51.22
|
CC1NS(=O)(=O)C(C)=NOCC1=C
|
C=C1CON=C(C)S(=O)(=O)NC1C
| false
|
CC1CCCC(C)C(C)(C)CC1C
|
C=C1CNS(=O)(=O)C=NOC1
| 204.251
| 49.7185
| 0.2141
| 4
| 1
| 25
| 67.76
|
CN(C=O)C1=CN=C(S1)C(=C)C=C
|
C=CC(=C)c1ncc(N(C)C=O)s1
| false
|
CCC(C)C1CCC(C(C)CC)C1
|
c1cscn1
| 194.259
| 55.812
| 1.9349
| 3
| 0
| 23
| 33.2
|
NC(=S)N1CCC1C(=O)C(=O)C#C
|
C#CC(=O)C(=O)C1CCN1C(N)=S
| false
|
CCC(C)C(C)C1CCC1C(C)C
|
C1CNC1
| 196.231
| 50.7434
| -0.9243
| 3
| 1
| 21
| 63.4
|
CN1C=COC2=CSN=C2NC1=S
|
Cn1ccoc2csnc2[nH]c1=S
| false
|
CC1CCCC2CCCC2CC1C
|
S=c1[nH]ccoc2csnc2[nH]1
| 213.287
| 53.6697
| 2.40979
| 5
| 1
| 20
| 46.75
|
NC(CC=C)C1OC1C1=CN=CS1
|
C=CCC(N)C1OC1c1cncs1
| false
|
CCCC(C)C1CC1C1CCCC1
|
c1ncc(C2CO2)s1
| 196.275
| 52.5174
| 1.4864
| 4
| 1
| 25
| 51.44
|
C1CN(C1)C1C2NC2C2=C1SN=C2
|
c1nsc2c1C1NC1C2N1CCC1
| false
|
C1CC(C2C3CCCC3C3CC32)C1
|
c1nsc2c1C1NC1C2N1CCC1
| 193.275
| 50.7097
| 0.9164
| 4
| 1
| 24
| 38.07
|
NC1=CC2=NC=CN2C(=N)C(Cl)=C1
|
N=c1c(Cl)cc(N)cc2nccn12
| false
|
CC1CC(C)C(C)C2CCCC2C1
|
N=c1ccccc2nccn12
| 194.625
| 50.4691
| 1.04937
| 4
| 2
| 20
| 67.17
|
CC(CN)=CC1=C(C)C=C(CO)S1
|
CC(=Cc1sc(CO)cc1C)CN
| false
|
CCC(C)CC1CC(CC)CC1C
|
c1ccsc1
| 197.303
| 57.6842
| 1.91082
| 3
| 2
| 28
| 46.25
|
CC1=C2SC=CN2C(C#N)=C1CO
|
Cc1c(CO)c(C#N)n2ccsc12
| false
|
CCC1C(C)C2CCCC2C1CC
|
c1cc2sccn2c1
| 192.243
| 50.6488
| 1.6732
| 4
| 1
| 21
| 48.43
|
CC1C(=O)C(CS1(=O)=O)C#CCO
|
CC1C(=O)C(C#CCO)CS1(=O)=O
| false
|
CCCCC1CC(C)(C)C(C)C1C
|
O=C1CCS(=O)(=O)C1
| 202.231
| 46.6076
| -1.0157
| 4
| 1
| 23
| 71.44
|
CNC1=NSC2=C1C1ON=CC1N2
|
CNc1nsc2c1C1ON=CC1N2
| false
|
CCC1CCC2CC3CCCC3C12
|
C1=NOC2c3cnsc3NC12
| 196.235
| 51.3894
| 1.036
| 6
| 2
| 21
| 58.54
|
N=CN=C1SC=C(CC#N)N1C=N
|
N#CCc1csc(=NC=N)n1C=N
| false
|
CCCC1CCC(CCC)C1CC
|
N=c1[nH]ccs1
| 193.235
| 50.1544
| 0.57862
| 5
| 2
| 20
| 88.78
|
CC1=CN(N=CC=C)C(=S)NC1=C
|
C=CC=NN1C=C(C)C(=C)NC1=S
| false
|
CCCCC1CC(C)C(C)CC1C
|
C=C1C=CNC(=S)N1
| 193.275
| 59.1587
| 1.7658
| 2
| 1
| 24
| 27.63
|
OC1=C(C=CS1)C1COCCC1=C
|
C=C1CCOCC1c1ccsc1O
| false
|
CC1CCCCC1C1CCCC1C
|
C=C1CCOCC1c1ccsc1
| 196.271
| 53.3008
| 2.5138
| 3
| 1
| 25
| 29.46
|
CC1=C(Cl)C2=C(CC=CC3OC23)O1
|
Cc1oc2c(c1Cl)C1OC1C=CC2
| false
|
CC1CC2CCCC3CC3C2C1C
|
C1=CC2OC2c2ccoc2C1
| 196.633
| 48.913
| 2.79362
| 2
| 0
| 22
| 25.67
|
NC1=CSN(CCC2CC2O)C1=O
|
Nc1csn(CCC2CC2O)c1=O
| false
|
CC1CC1CCC1CCC(C)C1C
|
O=c1ccsn1CCC1CC1
| 200.263
| 51.7222
| 0.2629
| 5
| 2
| 25
| 68.25
|
CC=C(C1NS(=O)(=O)C1C)C(C)=C
|
C=C(C)C(=CC)C1NS(=O)(=O)C1C
| false
|
CCC(C(C)C)C1CC(C)(C)C1C
|
O=S1(=O)CCN1
| 201.291
| 53.8765
| 1.1989
| 2
| 1
| 28
| 46.17
|
CN(CC(=C)C=C)C1=C(N)N=CS1
|
C=CC(=C)CN(C)c1scnc1N
| false
|
CCC(C)CC(C)C1CCCC1C
|
c1cscn1
| 195.291
| 59.1334
| 1.9037
| 4
| 1
| 26
| 42.15
|
CCC1=CC(COC)=C2SC=NN12
|
CCc1cc(COC)c2scnn12
| false
|
CCCC1CC(CC)C2CCCC12
|
c1cc2scnn2c1
| 196.275
| 53.16
| 2.1046
| 4
| 0
| 25
| 26.53
|
CN1C(=O)OCC=C1C1=CSN=C1
|
CN1C(=O)OCC=C1c1cnsc1
| false
|
CC1CCCC(C2CCCC2)C1C
|
O=C1NC(c2cnsc2)=CCO1
| 196.231
| 49.202
| 1.566
| 4
| 0
| 21
| 42.43
|
O1C=CC(=N1)C1=NC2=C(O1)C=CS2
|
c1cc(-c2nc3sccc3o2)no1
| false
|
C1CCC(C2CC3CCCC3C2)C1
|
c1cc(-c2nc3sccc3o2)no1
| 192.199
| 47.383
| 2.5443
| 5
| 0
| 17
| 52.06
|
N#CC1=NC2=C(NC3CCC3O2)S1
|
N#Cc1nc2c(s1)NC1CCC1O2
| false
|
CCC1CC2CC3CCC3CC2C1
|
c1nc2c(s1)NC1CCC1O2
| 193.231
| 47.8897
| 1.35008
| 5
| 1
| 20
| 57.94
|
N=C(COC=O)NCC1=NSC=C1
|
N=C(COC=O)NCc1ccsn1
| false
|
CCCCC(C)CCC1CCCC1
|
c1cnsc1
| 199.235
| 48.6964
| 0.38297
| 5
| 2
| 22
| 75.07
|
CC=CC1CNC(=S)NNC(=O)N1
|
CC=CC1CNC(=S)NNC(=O)N1
| true
|
CCCC1CCC(C)CCC(C)C1
|
O=C1NCCNC(=S)NN1
| 200.267
| 54.0058
| -0.377
| 2
| 4
| 25
| 65.19
|
OC1C(C=CC=O)C1C1=CSC=N1
|
O=CC=CC1C(O)C1c1cscn1
| false
|
CCCCC1C(C)C1C1CCCC1
|
c1nc(C2CC2)cs1
| 195.243
| 49.5558
| 0.9725
| 4
| 1
| 22
| 50.19
|
CC(C)N(NC(=S)N(C)O)C(C)=N
|
CC(=N)N(NC(=S)N(C)O)C(C)C
| false
|
CC(C)C(C)CC(C(C)C)C(C)C
| 204.299
| 55.6589
| 0.80447
| 3
| 3
| 29
| 62.59
|
|
O=C1CNC1C#CC1=CSC(=O)N1
|
O=C1CNC1C#Cc1csc(=O)[nH]1
| false
|
CC1CCC(CCC2CCC2C)C1
|
O=C1CNC1C#Cc1csc(=O)[nH]1
| 194.215
| 48.6154
| -0.6712
| 4
| 2
| 19
| 61.96
|
CCOC12OCCC1=CCS2(=O)=O
|
CCOC12OCCC1=CCS2(=O)=O
| true
|
CCCC12CCCC1CCC2(C)C
|
O=S1(=O)CC=C2CCOC21
| 204.247
| 46.7958
| 0.4518
| 4
| 0
| 25
| 52.6
|
CC(N)(C1CC(=O)O1)C1=NSC=N1
|
CC(N)(c1ncsn1)C1CC(=O)O1
| false
|
CC1CC(C(C)(C)C2CCCC2)C1
|
O=C1CC(Cc2ncsn2)O1
| 199.235
| 45.9454
| 0.0275
| 6
| 1
| 22
| 78.1
|
CCC1=CC2=C(Cl)C=C(N)N2C1=C
|
C=c1c(CC)cc2c(Cl)cc(N)n12
| false
|
CCC1CC2C(C)CC(C)C2C1C
|
C=c1ccc2cccn12
| 194.665
| 56.9374
| 1.8665
| 2
| 1
| 24
| 30.43
|
CC1=C(Cl)C2=C(C(NC2)C#C)N1N
|
C#CC1NCc2c(Cl)c(C)n(N)c21
| false
|
CCC1CCC2C(C)C(C)C(C)C12
|
c1cc2c([nH]1)CNC2
| 195.653
| 52.7431
| 0.94122
| 3
| 2
| 23
| 42.98
|
NC(C1CN1)=C1OC2CC2S1(=O)=O
|
NC(=C1OC2CC2S1(=O)=O)C1CN1
| false
|
CC(C1CC1)C1CC2CC2C1(C)C
|
O=S1(=O)C(=CC2CN2)OC2CC21
| 202.235
| 45.2019
| -1.3281
| 5
| 2
| 23
| 91.33
|
NC1CC2=C(CC=C)SC(C#C)=C12
|
C#Cc1sc(CC=C)c2c1C(N)C2
| false
|
CCCC1CC(CC)C2C(C)CC12
|
c1scc2c1CC2
| 189.283
| 56.7874
| 2.0138
| 2
| 1
| 24
| 26.02
|
OC1(CS(=O)(=O)C1C1COC1)C#C
|
C#CC1(O)CS(=O)(=O)C1C1COC1
| false
|
CCC1(C)CC(C)(C)C1C1CCC1
|
O=S1(=O)CCC1C1COC1
| 202.231
| 45.6666
| -1.2059
| 4
| 1
| 23
| 63.6
|
CN1CCC2=C(CN=CN1)C=CS2
|
CN1CCc2sccc2CN=CN1
| false
|
CC1CCCCC2CCCC2CC1
|
C1=NCc2ccsc2CCNN1
| 195.291
| 55.9847
| 1.2689
| 4
| 1
| 26
| 27.63
|
CC12NCC1OC1=C2SC(C=C)=C1
|
C=Cc1cc2c(s1)C1(C)NCC1O2
| false
|
CCC1CC2CC3CCC3(C)C2C1
|
c1cc2c(s1)C1NCC1O2
| 193.271
| 54.1807
| 1.9705
| 3
| 1
| 24
| 21.26
|
CC(C)C1C=CC2N1CCS2(=O)=O
|
CC(C)C1C=CC2N1CCS2(=O)=O
| true
|
CC(C)C1CCC2C1CCC2(C)C
|
O=S1(=O)CCN2CC=CC21
| 201.291
| 52.0468
| 0.6373
| 3
| 0
| 28
| 37.38
|
CN1CCC(CNC=N)CNC1=S
|
CN1CCC(CNC=N)CNC1=S
| true
|
CCCCC1CCC(C)C(C)CC1
|
S=C1NCCCCN1
| 200.311
| 58.1241
| 0.00927
| 2
| 3
| 29
| 51.15
|
NN=CNOC(C=C)C1=NSC=C1
|
C=CC(ONC=NN)c1ccsn1
| false
|
CCCCCC(CC)C1CCCC1
|
c1cnsc1
| 198.251
| 51.9521
| 0.7934
| 5
| 2
| 23
| 72.53
|
N#CC1=CNC2=CNSC2=NOC1
|
N#CC1=CNC2=CNSC2=NOC1
| true
|
CCC1CCCC2CCCC2CC1
|
C1=CNC2=CNSC2=NOC1
| 194.219
| 49.0284
| 0.41998
| 6
| 2
| 19
| 69.44
|
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