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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1CCN(C1)C1=NC=C(S1)C=O
|
O=Cc1cnc(N2CCC(O)C2)s1
| false
|
CCC1CCC(C2CCC(C)C2)C1
|
c1csc(N2CCCC2)n1
| 198.247
| 50.3383
| 0.5266
| 5
| 1
| 23
| 53.43
|
CC(O)CC1(C)CC2=C(N1)SN=N2
|
CC(O)CC1(C)Cc2nnsc2N1
| false
|
CC(C)CC1(C)CC2CCCC2C1
|
C1Cc2nnsc2N1
| 199.279
| 51.9385
| 1.0357
| 5
| 2
| 26
| 58.04
|
NCC1=NSC2=C1C1CCC=C1O2
|
NCc1nsc2c1C1CCC=C1O2
| false
|
CCC1CCC2CC3CCCC3C12
|
C1=C2Oc3sncc3C2CC1
| 194.259
| 50.6914
| 1.7555
| 4
| 1
| 23
| 48.14
|
CCC(O)C1NS(=O)(=O)NNC1=O
|
CCC(O)C1NS(=O)(=O)NNC1=O
| true
|
CCC(C)C1CC(C)(C)CCC1C
|
O=C1CNS(=O)(=O)NN1
| 209.227
| 43.4197
| -2.4053
| 4
| 4
| 24
| 107.53
|
OCC(=C)OC1=NC2=C(N1)SC=N2
|
C=C(CO)Oc1nc2ncsc2[nH]1
| false
|
CCC(C)CC1CC2CCCC2C1
|
c1nc2ncsc2[nH]1
| 197.219
| 48.6195
| 0.9042
| 5
| 2
| 20
| 71.03
|
CNN1CC(NC1=S)C(CN)OC
|
CNN1CC(C(CN)OC)NC1=S
| false
|
CCC1CC(C(CC)CC)CC1C
|
S=C1NCCN1
| 204.299
| 55.1388
| -1.3468
| 4
| 3
| 29
| 62.55
|
CC1C2=NSN=C2NC(=N)CC1=O
|
CC1C(=O)CC(=N)Nc2nsnc21
| false
|
CC1CC(C)C(C)C2CCCC2C1
|
N=C1CC(=O)Cc2nsnc2N1
| 196.235
| 49.2974
| 1.00357
| 5
| 2
| 21
| 78.73
|
CC1CC(CCN)CCOS1(=O)=O
|
CC1CC(CCN)CCOS1(=O)=O
| true
|
CCCC1CCCC(C)(C)C(C)C1
|
O=S1(=O)CCCCCO1
| 207.295
| 50.7292
| 0.4801
| 4
| 1
| 30
| 69.39
|
NCC1=C(NC(=N)C=C)SC=C1N
|
C=CC(=N)Nc1scc(N)c1CN
| false
|
CCC(C)CC1CCC(C)C1CC
|
c1ccsc1
| 196.279
| 58.1692
| 1.36417
| 4
| 4
| 25
| 87.92
|
O=COC1C=CC2=NSN=C2C=C1
|
O=COC1C=Cc2nsnc2C=C1
| false
|
CCCC1CCC2CCCC2CC1
|
C1=Cc2nsnc2C=CC1
| 194.215
| 48.914
| 1.1197
| 5
| 0
| 19
| 52.08
|
OC12C=CC3C1C2C(C#N)S3(=O)=O
|
N#CC1C2C3C(C=CC23O)S1(=O)=O
| false
|
CCC1C2C3C(CCC23C)C1(C)C
|
O=S1(=O)CC2C3C=CC1C32
| 197.215
| 43.1786
| -0.77752
| 4
| 1
| 20
| 78.16
|
CC1=C(N)SC2=C1C(CN)OC2=O
|
Cc1c(N)sc2c1C(CN)OC2=O
| false
|
CCC1CC(C)C2CC(C)C(C)C12
|
O=C1OCc2ccsc21
| 198.247
| 50.6793
| 0.80892
| 5
| 2
| 23
| 78.34
|
OCC1NS(=O)(=O)N(N=C)C2CC12
|
C=NN1C2CC2C(CO)NS1(=O)=O
| false
|
CCC1CC(C)(C)C(CC)C2CC12
|
O=S1(=O)NCC2CC2N1
| 205.239
| 46.2123
| -1.4986
| 4
| 2
| 24
| 82
|
NN(CS(O)(=O)=O)C(=N)C#CC#C
|
C#CC#CC(=N)N(N)CS(=O)(=O)O
| false
|
CCCCC(C)C(C)CC(C)(C)C
| 201.207
| 46.7777
| -1.37873
| 4
| 3
| 20
| 107.48
|
|
COCC=CCN(N=C)S(C)(=O)=O
|
C=NN(CC=CCOC)S(C)(=O)=O
| false
|
CCCCCCC(CC)C(C)(C)C
| 206.267
| 52.1148
| 0.0662
| 4
| 0
| 27
| 58.97
|
|
CNC1CC11NS(=O)(=O)C=CC1O
|
CNC1CC12NS(=O)(=O)C=CC2O
| false
|
CCC1CC12CC(C)(C)CCC2C
|
O=S1(=O)C=CCC2(CC2)N1
| 204.251
| 47.398
| -1.4755
| 4
| 3
| 25
| 78.43
|
CCNC(=O)C1C=NNC(=S)N1C
|
CCNC(=O)C1C=NNC(=S)N1C
| true
|
CCCC(C)C1CCCC(C)C1C
|
S=C1NCC=NN1
| 200.267
| 54.4604
| -0.7032
| 3
| 2
| 25
| 56.73
|
NCC1=CCCCC2=C(O1)SN=C2
|
NCC1=CCCCc2cnsc2O1
| false
|
CCC1CCCCC2CCCC2C1
|
C1=COc2sncc2CCC1
| 196.275
| 52.8174
| 1.7008
| 4
| 1
| 25
| 48.14
|
ClC1=CC=CN=C2CN(C=O)N=C12
|
O=CN1CC2=NC=CC=C(Cl)C2=N1
| false
|
CCC1CC2CCCCC(C)C2C1
|
C1=CN=C2CNN=C2C=C1
| 195.609
| 50.716
| 0.9054
| 3
| 0
| 19
| 45.03
|
COC1CCC2(CO2)C2=CSC=C12
|
COC1CCC2(CO2)c2cscc21
| false
|
CCC1CCC2(CC2)C2CCCC12
|
c1scc2c1CCCC21CO1
| 196.271
| 50.933
| 2.4549
| 3
| 0
| 25
| 21.76
|
NC1CC(=C)N2C1CCCNC2=S
|
C=C1CC(N)C2CCCNC(=S)N12
| false
|
CC1CC(C)C2C(C)CCCCC12
|
C=C1CCC2CCCNC(=S)N12
| 197.307
| 57.1941
| 0.57
| 2
| 2
| 28
| 41.29
|
COC(C)C(C)(C)NC(=S)NN=C
|
C=NNC(=S)NC(C)(C)C(C)OC
| false
|
CCCC(C)CC(C)(C)C(C)CC
| 203.311
| 58.9684
| 0.8796
| 3
| 2
| 30
| 45.65
|
|
CC1=CC2=C(S1)N(NC2)C(=O)C=C
|
C=CC(=O)N1NCc2cc(C)sc21
| false
|
CCC(C)C1CCC2CC(C)CC21
|
c1cc2c(s1)NNC2
| 194.259
| 53.5787
| 1.59372
| 3
| 1
| 23
| 32.34
|
OC1C2N(CCC=C2C#C)S1(=O)=O
|
C#CC1=CCCN2C1C(O)S2(=O)=O
| false
|
CCC1CCCC2C1C(C)C2(C)C
|
O=S1(=O)CC2C=CCCN21
| 199.231
| 46.9536
| -0.7179
| 3
| 1
| 22
| 57.61
|
CCC(C(C=C)=NN)S(=O)(=O)NC
|
C=CC(=NN)C(CC)S(=O)(=O)NC
| false
|
CCC(CC)C(CC)C(C)(C)CC
| 205.283
| 53.8779
| -0.1851
| 4
| 2
| 28
| 84.55
|
|
CCN(CCC=O)CS(=O)(=O)C=O
|
CCN(CCC=O)CS(=O)(=O)C=O
| true
|
CCCCC(CC)CC(C)(C)CC
| 207.251
| 48.4653
| -0.5402
| 5
| 0
| 26
| 71.52
|
|
CC(C)C1C(=O)C(C)CCS1(=O)=O
|
CC1CCS(=O)(=O)C(C(C)C)C1=O
| false
|
CC(C)C1C(C)C(C)CCC1(C)C
|
O=C1CCCS(=O)(=O)C1
| 204.291
| 51.2008
| 1.0347
| 3
| 0
| 29
| 51.21
|
CC#CC=C1CC2=C(SC=C2)C1=O
|
CC#CC=C1Cc2ccsc2C1=O
| false
|
CCCCC1CC2CCCC2C1C
|
C=C1Cc2ccsc2C1=O
| 188.251
| 53.8865
| 2.4366
| 2
| 0
| 21
| 17.07
|
COC1=NC(O)=C(S1)C(C)CC=O
|
COc1nc(O)c(C(C)CC=O)s1
| false
|
CCCC(C)C1CC(CC)CC1C
|
c1cscn1
| 201.247
| 49.4268
| 1.5498
| 5
| 1
| 24
| 59.42
|
ON1C(CNC1=S)C1=COC(O)=C1
|
Oc1cc(C2CNC(=S)N2O)co1
| false
|
CC1CCC(C2CCC(C)C2C)C1
|
S=C1NCC(c2ccoc2)N1
| 200.219
| 47.34
| 0.6056
| 4
| 3
| 21
| 68.87
|
CC1C2C(=O)NC(=S)NNCC12O
|
CC1C2C(=O)NC(=S)NNCC12O
| true
|
CC1CCCC2(C)C(C)C2C(C)C1
|
O=C1NC(=S)NNCC2CC12
| 201.251
| 49.4829
| -1.5077
| 4
| 4
| 24
| 73.39
|
CC1(CN1S(N)(=O)=O)C(=O)C(N)=O
|
CC1(C(=O)C(N)=O)CN1S(N)(=O)=O
| false
|
CC(C)C(C)C1(C)CC1C(C)(C)C
|
C1CN1
| 207.211
| 42.4196
| -2.6814
| 4
| 2
| 22
| 123.33
|
NC(=S)N1CC2CCNCCC2=N1
|
NC(=S)N1CC2CCNCCC2=N1
| true
|
CC(C)C1CC2CCCCCC2C1
|
C1CC2=NNCC2CCN1
| 198.295
| 56.5201
| -0.0988
| 3
| 2
| 27
| 53.65
|
CC(=O)N1C=C(N=N1)S(=O)(=O)C#N
|
CC(=O)n1cc(S(=O)(=O)C#N)nn1
| false
|
CCC(C)(C)C1CCC(C(C)C)C1
|
c1c[nH]nn1
| 200.179
| 39.1213
| -0.80702
| 7
| 0
| 17
| 105.71
|
NC(=O)CN1SC(=O)C(CC=C)=C1
|
C=CCc1cn(CC(N)=O)sc1=O
| false
|
CCCC1CC(CC(C)C)CC1C
|
O=c1cc[nH]s1
| 198.247
| 51.6744
| 0.1236
| 4
| 1
| 23
| 65.09
|
O=S1(=O)CCC(CCNCC#C)O1
|
C#CCNCCC1CCS(=O)(=O)O1
| false
|
CCCCCCC1CCC(C)(C)C1
|
O=S1(=O)CCCO1
| 203.263
| 49.5965
| -0.282
| 4
| 1
| 26
| 55.4
|
O=C1N=CSN1OC12CC1CCO2
|
O=c1ncsn1OC12CC1CCO2
| false
|
CC1CCCC1CC12CCCC1C2
|
O=c1ncsn1OC12CC1CCO2
| 200.219
| 44.361
| -0.1301
| 6
| 0
| 21
| 53.35
|
NS(=O)(=O)N1CCC2CC2OC=N1
|
NS(=O)(=O)N1CCC2CC2OC=N1
| true
|
CC(C)(C)C1CCCC2CC2CC1
|
C1=NNCCC2CC2O1
| 205.239
| 45.9022
| -0.756
| 4
| 1
| 24
| 84.99
|
CC1(N)C2CN(C1C(=C)C2)C(N)=S
|
C=C1CC2CN(C(N)=S)C1C2(C)N
| false
|
CC(C)C1CC2CC(C)C1C2(C)C
|
C=C1CC2CNC1C2
| 197.307
| 57.1188
| 0.2077
| 2
| 2
| 28
| 55.28
|
OCS(=O)(=O)N1CCC2NCC2O1
|
O=S(=O)(CO)N1CCC2NCC2O1
| false
|
CCC(C)(C)C1CCC2CCC2C1
|
C1CC2NCC2ON1
| 208.239
| 43.9923
| -1.7563
| 5
| 2
| 25
| 78.87
|
NC(=N)C#CC12OC1C=CS2(=O)=O
|
N=C(N)C#CC12OC1C=CS2(=O)=O
| false
|
CC(C)CCC12CC1CCC2(C)C
|
O=S1(=O)C=CC2OC21
| 198.203
| 45.3539
| -1.03703
| 4
| 2
| 19
| 96.54
|
O=S1(=O)C2CN2CC2CC=CC1C2
|
O=S1(=O)C2C=CCC(C2)CN2CC21
| false
|
CC1(C)C2CCCC(CC3CC31)C2
|
O=S1(=O)C2C=CCC(C2)CN2CC21
| 199.275
| 49.9328
| 0.3913
| 3
| 0
| 26
| 37.15
|
CCN=C1SNC2=C1C(=O)OC2C
|
CCN=c1s[nH]c2c1C(=O)OC2C
| false
|
CCCC1CCC2C(C)CC(C)C12
|
N=c1s[nH]c2c1C(=O)OC2
| 198.247
| 48.6042
| 1.2282
| 4
| 1
| 23
| 54.45
|
NN1C(=O)CC2=C1SC(C#C)=C2N
|
C#Cc1sc2c(c1N)CC(=O)N2N
| false
|
CCC1CC2C(C)C(C)CC2C1C
|
O=C1Cc2ccsc2N1
| 193.231
| 52.0438
| 0.0744
| 4
| 2
| 20
| 72.35
|
OS(=O)(=O)C(CCC#C)OCC#N
|
C#CCCC(OCC#N)S(=O)(=O)O
| false
|
CCCCC(CCCC)C(C)(C)C
| 203.219
| 44.9686
| 0.15388
| 4
| 1
| 22
| 87.39
|
|
COCCNC(=S)N1CCC2CC12
|
COCCNC(=S)N1CCC2CC21
| false
|
CCCCCC(C)C1CCC2CC21
|
C1CC2CC2N1
| 200.307
| 55.6947
| 0.6015
| 2
| 1
| 29
| 24.5
|
CS(=O)(=O)N1CC(=O)C2(O)CC2N1
|
CS(=O)(=O)N1CC(=O)C2(O)CC2N1
| true
|
CC1CC(C(C)(C)C)CC2CC12C
|
O=C1CNNC2CC12
| 206.223
| 43.0473
| -2.1613
| 5
| 2
| 23
| 86.71
|
CC1COC(C1=O)C1=CC(=O)NS1
|
CC1COC(c2cc(=O)[nH]s2)C1=O
| false
|
CC1CCC(C2CCC(C)C2C)C1
|
O=C1CCOC1c1cc(=O)[nH]s1
| 199.231
| 47.8037
| 0.7129
| 4
| 1
| 22
| 59.16
|
S=C1NC=C(CC2CN2)C2CN2N1
|
S=C1NC=C(CC2CN2)C2CN2N1
| true
|
CC1CCC(CC2CC2)C2CC2C1
|
S=C1NC=C(CC2CN2)C2CN2N1
| 196.279
| 53.8541
| -0.6909
| 3
| 3
| 25
| 49.01
|
CC(=CCS(N)(=O)=O)C(=C)C=NN
|
C=C(C=NN)C(C)=CCS(N)(=O)=O
| false
|
CCCC(C)C(C)CCC(C)(C)C
| 203.267
| 53.5506
| -0.2781
| 4
| 2
| 26
| 98.54
|
|
CC(=CO)C1=CC=C2C=CC1=C2Cl
|
CC(=CO)c1ccc2c(Cl)c1C=C2
| false
|
CCC(C)C1CCC2CCC1C2C
|
C1=Cc2cccc1c2
| 192.645
| 56.6598
| 3.7426
| 1
| 1
| 22
| 20.23
|
NC1=C(Cl)C(=NO)C2=C(CCN2)N1
|
Nc1[nH]c2c(c(=NO)c1Cl)NCC2
| false
|
CCC1C(C)C(C)CC2CCCC21
|
N=c1cc[nH]c2c1NCC2
| 200.629
| 49.7583
| 0.5082
| 4
| 4
| 22
| 86.43
|
O=S1(=O)CCC2NCC(O1)C1OC21
|
O=S1(=O)CCC2NCC(O1)C1OC21
| true
|
CC1(C)CCC2CCC(C1)C1CC21
|
O=S1(=O)CCC2NCC(O1)C1OC21
| 205.235
| 43.7285
| -1.1557
| 5
| 1
| 24
| 67.93
|
CC12CC3NC(C#N)C1C2S3(=O)=O
|
CC12CC3NC(C#N)C1C2S3(=O)=O
| true
|
CCC1CC2CC3(C)C1C3C2(C)C
|
O=S1(=O)C2CC3C(CN2)C31
| 198.247
| 45.2465
| -0.36892
| 4
| 1
| 23
| 69.96
|
CN1OC23CC2NC(=N)C3NC1=S
|
CN1OC23CC2NC(=N)C3NC1=S
| true
|
CC1CC2C(C)CC3CC32CC1C
|
N=C1NC2CC23ONC(=S)NC13
| 198.251
| 50.3681
| -0.80193
| 3
| 3
| 23
| 60.38
|
CC1OC23OC(=N)NC2C3S1(=O)=O
|
CC1OC23OC(=N)NC2C3S1(=O)=O
| true
|
CC1CC2C3C(C)(C)C(C)CC23C1
|
N=C1NC2C3C2(OCS3(=O)=O)O1
| 204.207
| 41.7212
| -1.22093
| 5
| 2
| 21
| 88.48
|
CC1=CC=C(OC=CN(O)C=N)S1
|
Cc1ccc(OC=CN(O)C=N)s1
| false
|
CCC(C)CCCC1CCC(C)C1
|
c1ccsc1
| 198.247
| 51.2332
| 2.20479
| 4
| 2
| 23
| 56.55
|
COCC1=CC2CC(C1)OS2(=O)=O
|
COCC1=CC2CC(C1)OS2(=O)=O
| true
|
CCCC1CC2CC(C1)C(C)(C)C2
|
O=S1(=O)OC2CC=CC1C2
| 204.247
| 46.7738
| 0.4502
| 4
| 0
| 25
| 52.6
|
CC(C)=CN1CC(=CS1(=O)=O)C#C
|
C#CC1=CS(=O)(=O)N(C=C(C)C)C1
| false
|
CCC1CC(CC(C)C)C(C)(C)C1
|
O=S1(=O)C=CCN1
| 197.259
| 51.9728
| 1.0726
| 2
| 0
| 24
| 37.38
|
C=COC12CC1C(OS2(=O)=O)C=C
|
C=COC12CC1C(C=C)OS2(=O)=O
| false
|
CCCC12CC1C(CC)CC2(C)C
|
O=S1(=O)OCC2CC21
| 202.231
| 46.1098
| 0.7773
| 4
| 0
| 23
| 52.6
|
CC=CCNN=C1N(N)OC=C1Cl
|
CC=CCNN=c1c(Cl)con1N
| false
|
CCCCCCC1C(C)CCC1C
|
N=c1cco[nH]1
| 202.645
| 50.2381
| 0.4297
| 5
| 2
| 24
| 68.48
|
CC1ON=C2C1OS(=O)(=O)N2N=C
|
C=NN1C2=NOC(C)C2OS1(=O)=O
| false
|
CCC1C2CCC(C)C2CC1(C)C
|
O=S1(=O)NC2=NOCC2O1
| 205.195
| 43.1628
| -0.7202
| 6
| 0
| 20
| 80.56
|
CC1=C(Cl)C=C2C(=N)NOC2=C1N
|
Cc1c(Cl)cc2c(=N)[nH]oc2c1N
| false
|
CC1CC2C(C)CCC2C(C)C1C
|
N=c1[nH]oc2ccccc12
| 197.625
| 50.5788
| 1.78439
| 3
| 3
| 21
| 78.8
|
CCC(N)C1=C(Cl)C(=O)N(N1)C=C
|
C=Cn1[nH]c(C(N)CC)c(Cl)c1=O
| false
|
CCC(C)C1CC(CC)C(C)C1C
|
O=c1cc[nH][nH]1
| 201.657
| 53.6691
| 1.3401
| 3
| 2
| 25
| 63.81
|
CC(C)=CC=COC1=NSC(C)=C1
|
CC(C)=CC=COc1cc(C)sn1
| false
|
CC(C)CCCCC1CCC(C)C1
|
c1cnsc1
| 195.287
| 56.05
| 3.31022
| 3
| 0
| 26
| 22.12
|
NNC(=S)N1N=CC2COC=CC12
|
NNC(=S)N1N=CC2COC=CC21
| false
|
CCC(C)C1CCC2CCCCC21
|
C1=CC2NN=CC2CO1
| 198.251
| 52.6221
| -0.4353
| 4
| 2
| 23
| 62.88
|
CC1OCC2=C(N=NS2)C1CC=O
|
CC1OCc2snnc2C1CC=O
| false
|
CCCC1C(C)CCC2CCCC21
|
C1Cc2nnsc2CO1
| 198.247
| 47.582
| 1.1294
| 5
| 0
| 23
| 52.08
|
COC1COS(=O)(=O)N(C=N)C1=C
|
C=C1C(OC)COS(=O)(=O)N1C=N
| false
|
CCC1CCC(C)(C)C(CC)C1C
|
C=C1CCOS(=O)(=O)N1
| 206.223
| 45.4315
| -0.30083
| 5
| 1
| 23
| 79.69
|
CC(=CC#N)C1=CC(C#N)=C(C)S1
|
CC(=CC#N)c1cc(C#N)c(C)s1
| false
|
CCCC(C)C1CC(C)C(CC)C1
|
c1ccsc1
| 188.255
| 53.035
| 2.85508
| 3
| 0
| 21
| 47.58
|
CC1C(N)C(CC2=CSC=N2)C1N
|
CC1C(N)C(Cc2cscn2)C1N
| false
|
CC1C(C)C(CC2CCCC2)C1C
|
c1nc(CC2CCC2)cs1
| 197.307
| 54.4228
| 0.6061
| 4
| 2
| 28
| 64.93
|
CC1=CC2=C(SC=C2)C(=C)CCC1
|
C=C1CCCC(C)=Cc2ccsc21
| false
|
CC1CCCC(C)C2CCCC2C1
|
C=C1CCCC=Cc2ccsc21
| 190.311
| 60.855
| 4.3485
| 1
| 0
| 27
| 0
|
CNN1C(=S)NC(C)CC1(C)C#C
|
C#CC1(C)CC(C)NC(=S)N1NC
| false
|
CCC1C(C)CC(C)CC1(C)CC
|
S=C1NCCCN1
| 197.307
| 57.9494
| 0.4814
| 2
| 2
| 28
| 27.3
|
COC(=O)CN1C=NC2=C1N=CS2
|
COC(=O)Cn1cnc2scnc21
| false
|
CCC(C)CC1CCC2CCCC21
|
c1nc2scnc2[nH]1
| 197.219
| 47.421
| 0.6658
| 6
| 0
| 20
| 57.01
|
CC1CCC(C(N1)C=C)S(O)(=O)=O
|
C=CC1NC(C)CCC1S(=O)(=O)O
| false
|
CCC1CC(C)CCC1C(C)(C)C
|
C1CCNCC1
| 205.279
| 51.1533
| 0.5693
| 3
| 2
| 28
| 66.4
|
CC(C=C)N1C(=N)OCCS1(=O)=O
|
C=CC(C)N1C(=N)OCCS1(=O)=O
| false
|
CCC(C)C1C(C)CCCC1(C)C
|
N=C1NS(=O)(=O)CCO1
| 204.251
| 48.9635
| 0.15767
| 4
| 1
| 25
| 70.46
|
O=S1(=O)CN2CC=NOCC2CO1
|
O=S1(=O)CN2CC=NOCC2CO1
| true
|
CC1(C)CCC2CCCCCC2C1
|
O=S1(=O)CN2CC=NOCC2CO1
| 206.223
| 44.6768
| -1.0095
| 6
| 0
| 23
| 68.2
|
COC1=CC2C(C)C=CC1S2(=O)=O
|
COC1=CC2C(C)C=CC1S2(=O)=O
| true
|
CCC1CC2C(C)CCC1C2(C)C
|
O=S1(=O)C2C=CCC1C=C2
| 200.259
| 49.8918
| 0.8882
| 3
| 0
| 25
| 43.37
|
CC(=O)C1OC1C#CC1=CC=NS1
|
CC(=O)C1OC1C#Cc1ccns1
| false
|
CC(C)C1CC1CCC1CCCC1
|
C(#CC1CO1)c1ccns1
| 193.227
| 48.334
| 0.851
| 4
| 0
| 20
| 42.49
|
NCC1CCC(CC1)C1=NC=CS1
|
NCC1CCC(c2nccs2)CC1
| false
|
CCC1CCC(C2CCCC2)CC1
|
c1csc(C2CCCCC2)n1
| 196.319
| 55.8674
| 2.3756
| 3
| 1
| 29
| 38.91
|
CN(C=N)C1=NC(N)=C(S1)C(C)=O
|
CC(=O)c1sc(N(C)C=N)nc1N
| false
|
CCC(C)C1CC(C)C(C(C)C)C1
|
c1cscn1
| 198.251
| 53.7176
| 0.97117
| 5
| 2
| 23
| 83.07
|
CC1C2CC(C1=C)C1=C2SNC1=O
|
C=C1C2CC(c3s[nH]c(=O)c32)C1C
| false
|
CC1CCC2C3CC(C(C)C3C)C12
|
C=C1CC2CC1c1c2s[nH]c1=O
| 193.271
| 53.3427
| 2.2132
| 2
| 1
| 24
| 32.86
|
NC(=O)CC(=CC=O)C1=NC=NS1
|
NC(=O)CC(=CC=O)c1ncns1
| false
|
CCCC(CC(C)C)C1CCCC1
|
c1ncsn1
| 197.219
| 47.7614
| -0.0042
| 5
| 1
| 20
| 85.94
|
CN1CCOS(=O)(=O)C(=C1)C1CN1
|
CN1C=C(C2CN2)S(=O)(=O)OCC1
| false
|
CC1CCCC(C)(C)C(C2CC2)C1
|
O=S1(=O)OCCNC=C1C1CN1
| 204.251
| 47.3755
| -0.9086
| 5
| 1
| 25
| 68.55
|
CNS(=O)(=O)C1=NNCC(CO)=C1
|
CNS(=O)(=O)C1=NNCC(CO)=C1
| true
|
CCC1CCCC(C(C)(C)CC)C1
|
C1=CCNN=C1
| 205.239
| 48.586
| -1.629
| 5
| 3
| 24
| 90.79
|
CCC1=NOC(C)=C1NS(N)(=O)=O
|
CCc1noc(C)c1NS(N)(=O)=O
| false
|
CCC1CCC(C)C1CC(C)(C)C
|
c1cnoc1
| 205.239
| 47.3479
| 0.16082
| 4
| 2
| 24
| 98.22
|
CC1=CC(=C)C2=CC3=C(N=CS3)C12
|
C=C1C=C(C)C2C1=Cc1scnc12
| false
|
CC1CC(C)C2C1CC1CCCC12
|
C=C1C=CC2C1=Cc1scnc12
| 187.267
| 55.729
| 3.1398
| 2
| 0
| 22
| 12.89
|
NC1=C(CO)N2CC=COC2=C1Cl
|
Nc1c(Cl)c2n(c1CO)CC=CO2
| false
|
CCC1C(C)C(C)C2CCCCC12
|
C1=COc2cccn2C1
| 200.625
| 49.5452
| 1.1221
| 4
| 2
| 22
| 60.41
|
NC(=O)C1=C(Cl)C=C(S1)C(=O)C#C
|
C#CC(=O)c1cc(Cl)c(C(N)=O)s1
| false
|
CCC(C)C1CC(C)C(C(C)C)C1
|
c1ccsc1
| 213.645
| 51.0104
| 1.3163
| 3
| 1
| 17
| 60.16
|
CC(C)=CN=CNCCS(O)(=O)=O
|
CC(C)=CN=CNCCS(=O)(=O)O
| false
|
CC(C)CCCCCCC(C)(C)C
| 206.267
| 52.3413
| 0.4158
| 3
| 2
| 27
| 78.76
|
|
CN=C1N(NC(O)=C1Cl)N=CC=C
|
C=CC=Nn1[nH]c(O)c(Cl)c1=NC
| false
|
CCCCC1CC(C)C(C)C1CC
|
N=c1cc[nH][nH]1
| 200.629
| 51.0315
| 0.7256
| 4
| 2
| 22
| 65.67
|
CCC(C=C)=CC(C)(C)NC(N)=S
|
C=CC(=CC(C)(C)NC(N)=S)CC
| false
|
CCC(CC)CC(C)(C)CC(C)C
| 198.335
| 62.5711
| 2.1206
| 1
| 2
| 31
| 38.05
|
|
CCC(C)C1=C(SC=C1)C(=C)CO
|
C=C(CO)c1sccc1C(C)CC
| false
|
CCC(C)C1CCCC1C(C)CC
|
c1ccsc1
| 196.315
| 59.1448
| 3.2671
| 2
| 1
| 29
| 20.23
|
CC1CCNN2SC(=O)C(N)=C2N1
|
CC1CCNn2sc(=O)c(N)c2N1
| false
|
CC1CCCC2CC(C)C(C)C2C1
|
O=c1cc2n(s1)NCCCN2
| 200.267
| 54.9208
| 0.2396
| 6
| 3
| 25
| 72.08
|
CN1C2C(NC1=S)C1CCC(N)C21
|
CN1C(=S)NC2C3CCC(N)C3C21
| false
|
CC1CC2C3CCC(C)C3C2C1C
|
S=C1NC2C3CCCC3C2N1
| 197.307
| 55.2621
| -0.0894
| 2
| 2
| 28
| 41.29
|
NS(=O)(=O)CC1=NN=COCC1=O
|
NS(=O)(=O)CC1=NN=COCC1=O
| true
|
CC1CCCCCC1CC(C)(C)C
|
O=C1C=NN=COC1
| 205.195
| 44.8602
| -1.7415
| 6
| 1
| 20
| 111.18
|
C=C1CC2COC3=CSN=C3C2=C1
|
C=C1C=C2c3nscc3OCC2C1
| false
|
CC1CC2CCC3CCCC3C2C1
|
C=C1C=C2c3nscc3OCC2C1
| 191.255
| 52.833
| 2.495
| 3
| 0
| 22
| 22.12
|
CN1C=C2SC=NN2C1=NCC#N
|
Cn1cc2scnn2c1=NCC#N
| false
|
CCCCC1C(C)CC2CCCC21
|
N=c1[nH]cc2scnn12
| 193.235
| 48.083
| 0.15858
| 6
| 0
| 20
| 58.38
|
C=C(CC=O)N1CCN(C=N)C1=S
|
C=C(CC=O)N1CCN(C=N)C1=S
| true
|
CCCC(C)C1CCC(CC)C1C
|
S=C1NCCN1
| 197.263
| 54.6147
| 0.59867
| 3
| 1
| 24
| 47.4
|
NS(=O)(=O)CC1=CC(CO)C2CC12
|
NS(=O)(=O)CC1=CC(CO)C2CC12
| true
|
CCC1CC(CC(C)(C)C)C2CC12
|
C1=CC2CC2C1
| 203.263
| 48.23
| -0.5405
| 3
| 2
| 26
| 80.39
|
C=CC1NC(=N)CCC2=C1SC=N2
|
C=CC1NC(=N)CCc2ncsc21
| false
|
CCC1CC(C)CCC2CCCC21
|
N=C1CCc2ncsc2CN1
| 193.275
| 54.2354
| 1.88327
| 3
| 2
| 24
| 48.77
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.