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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
COCCS(=O)(=O)C#CC
|
CC#CS(=O)(=O)CCOC
| false
|
CCCCC(C)(C)CCC
| 162.21
| 39.1128
| 0.0284
| 3
| 0
| 20
| 43.37
|
|
NC1=C2CS(=O)(=O)C2=CO1
|
Nc1occ2c1CS2(=O)=O
| false
|
CC1CCC2C1CC2(C)C
|
O=S1(=O)Cc2cocc21
| 159.166
| 34.0102
| 0.1491
| 4
| 1
| 15
| 73.3
|
CCN(C)CC1=CN=CS1
|
CCN(C)Cc1cncs1
| false
|
CCC(C)CC1CCCC1
|
c1cscn1
| 156.254
| 44.122
| 1.5948
| 3
| 0
| 22
| 16.13
|
C=C1CNC2=C(C1)N=NS2
|
C=C1CNc2snnc2C1
| false
|
CC1CCC2CCCC2C1
|
C=C1CNc2snnc2C1
| 153.21
| 41.2427
| 1.0623
| 4
| 1
| 17
| 37.81
|
CC1(O)CNN(C1)C(N)=S
|
CC1(O)CNN(C(N)=S)C1
| false
|
CC(C)C1CCC(C)(C)C1
|
C1CNNC1
| 161.23
| 42.1179
| -1.1988
| 3
| 3
| 21
| 61.52
|
CC(C)(O)CCS(C)(=O)=O
|
CC(C)(O)CCS(C)(=O)=O
| true
|
CC(C)(C)CCC(C)(C)C
| 166.242
| 40.6256
| 0.192
| 3
| 1
| 24
| 54.37
|
|
CC1NS(=O)(=O)C(N)C1N
|
CC1NS(=O)(=O)C(N)C1N
| true
|
CC1CC(C)(C)C(C)C1C
|
O=S1(=O)CCCN1
| 165.218
| 37.4683
| -2.08
| 4
| 3
| 21
| 98.21
|
NC(=S)NC(=C)CCCO
|
C=C(CCCO)NC(N)=S
| false
|
CCCCC(C)CC(C)C
| 160.242
| 45.3809
| 0.1058
| 2
| 3
| 22
| 58.28
|
|
CC1=C(N)SC(C#C)=C1N
|
C#Cc1sc(N)c(C)c1N
| false
|
CCC1CC(C)C(C)C1C
|
c1ccsc1
| 152.222
| 45.8158
| 1.20222
| 3
| 2
| 18
| 52.04
|
CCC1=CS(=O)(=O)CC1=C
|
C=C1CS(=O)(=O)C=C1CC
| false
|
CCC1CC(C)(C)CC1C
|
C=C1C=CS(=O)(=O)C1
| 158.222
| 41.3008
| 1.2649
| 2
| 0
| 20
| 34.14
|
CC(C)C1CNNC(=S)N1
|
CC(C)C1CNNC(=S)N1
| true
|
CC1CCCC(C(C)C)C1
|
S=C1NCCNN1
| 159.258
| 45.4981
| -0.0067
| 2
| 3
| 23
| 36.09
|
OCCNC1=COC=C1Cl
|
OCCNc1cocc1Cl
| false
|
CCCCC1CCCC1C
|
c1ccoc1
| 161.588
| 39.2935
| 1.3372
| 3
| 2
| 18
| 45.4
|
CNCC1=C(N)SC=C1O
|
CNCc1c(O)csc1N
| false
|
CCCC1C(C)CCC1C
|
c1ccsc1
| 158.226
| 43.1599
| 0.7553
| 4
| 3
| 20
| 58.28
|
CC#CCC#CS(N)(=O)=O
|
CC#CCC#CS(N)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 157.194
| 38.9502
| -0.3508
| 2
| 1
| 17
| 60.16
|
|
NC(=S)NCCCC1CC1
|
NC(=S)NCCCC1CC1
| true
|
CC(C)CCCCC1CC1
|
C1CC1
| 158.27
| 46.7461
| 1.0098
| 1
| 2
| 24
| 38.05
|
ClC1=CSC2=C1C1NC1C2
|
Clc1csc2c1C1NC1C2
| false
|
CC1CCC2CC3CC3C12
|
c1cc2c(s1)CC1NC21
| 171.652
| 42.6977
| 1.9705
| 2
| 1
| 16
| 21.94
|
CC1=NC2=C(S1)N(O)C=C2
|
Cc1nc2ccn(O)c2s1
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2ncsc2[nH]1
| 154.194
| 39.5315
| 1.64352
| 4
| 1
| 16
| 38.05
|
CC=CC=CC1=NSC=C1
|
CC=CC=Cc1ccsn1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 151.234
| 45.962
| 2.7324
| 2
| 0
| 19
| 12.89
|
OCC1=CN(C=C)C=C1Cl
|
C=Cn1cc(Cl)c(CO)c1
| false
|
CCC1CC(C)C(CC)C1
|
c1cc[nH]c1
| 157.6
| 41.7518
| 1.7343
| 2
| 1
| 18
| 25.16
|
NCC1=C(CO)C(Cl)=CO1
|
NCc1occ(Cl)c1CO
| false
|
CCC1CCC(C)C1CC
|
c1ccoc1
| 161.588
| 37.5322
| 0.884
| 3
| 2
| 18
| 59.39
|
CC(C)CC(=O)S(O)(=O)=O
|
CC(C)CC(=O)S(=O)(=O)O
| false
|
CC(C)CC(C)C(C)(C)C
| 166.198
| 36.0106
| 0.4469
| 3
| 1
| 20
| 71.44
|
|
O=S1(=O)CN2CC3C(C2)C13
|
O=S1(=O)CN2CC3C(C2)C31
| false
|
CC1(C)CC2CC3C(C2)C31
|
O=S1(=O)CN2CC3C(C2)C31
| 159.21
| 36.1278
| -0.6975
| 3
| 0
| 19
| 37.38
|
CCC1=C(SNC1=O)C#C
|
C#Cc1s[nH]c(=O)c1CC
| false
|
CCC1CCC(C)C1CC
|
O=c1ccs[nH]1
| 153.206
| 42.2527
| 0.9801
| 2
| 1
| 17
| 32.86
|
NC1=C(O)C=C(Cl)C=C1O
|
Nc1c(O)cc(Cl)cc1O
| false
|
CC1CC(C)C(C)C(C)C1
|
c1ccccc1
| 159.572
| 39.194
| 1.3334
| 3
| 3
| 16
| 66.48
|
CCOC1=C(N)N=C(N)S1
|
CCOc1sc(N)nc1N
| false
|
CCCC1CC(C)CC1C
|
c1cscn1
| 159.214
| 42.1078
| 0.7062
| 5
| 2
| 19
| 74.16
|
CC(=C)C(N)C1=CSN=N1
|
C=C(C)C(N)c1csnn1
| false
|
CC(C)C(C)C1CCCC1
|
c1csnn1
| 155.226
| 41.6514
| 1.114
| 4
| 1
| 19
| 51.8
|
CCC#CC1=C(O)N=CS1
|
CCC#Cc1scnc1O
| false
|
CCCCC1CCCC1C
|
c1cscn1
| 153.206
| 40.9478
| 1.6102
| 3
| 1
| 17
| 33.12
|
C1NNC=CC2=C1SC=C2
|
C1=Cc2ccsc2CNN1
| false
|
C1CCC2CCCC2CC1
|
C1=Cc2ccsc2CNN1
| 152.222
| 43.3284
| 1.3266
| 3
| 2
| 18
| 24.06
|
CC1CN1C1=CSC=C1Cl
|
CC1CN1c1cscc1Cl
| false
|
CC1CCCC1C1CC1C
|
c1cc(N2CC2)cs1
| 173.668
| 46.137
| 2.61
| 2
| 0
| 18
| 3.01
|
ON1C(=C)CC=NNC1=S
|
C=C1CC=NNC(=S)N1O
| false
|
CC1CCCCC(C)C1C
|
C=C1CC=NNC(=S)N1
| 157.198
| 41.6082
| 0.4553
| 3
| 2
| 17
| 47.86
|
CC(N)C(N)=CS(N)(=O)=O
|
CC(N)C(N)=CS(N)(=O)=O
| true
|
CC(C)C(C)CC(C)(C)C
| 165.218
| 39.027
| -1.5778
| 4
| 3
| 21
| 112.2
|
|
CC(N)=CC(=O)NC(N)=S
|
CC(N)=CC(=O)NC(N)=S
| true
|
CC(C)CC(C)CC(C)C
| 159.214
| 42.8725
| -0.7913
| 3
| 3
| 19
| 81.14
|
|
CC(C)S(=O)(=O)OC(C)=C
|
C=C(C)OS(=O)(=O)C(C)C
| false
|
CC(C)CC(C)(C)C(C)C
| 164.226
| 39.9548
| 1.2748
| 3
| 0
| 22
| 43.37
|
|
CC(=O)C1=CSN=C1CO
|
CC(=O)c1csnc1CO
| false
|
CCC1CCCC1C(C)C
|
c1cnsc1
| 157.194
| 38.0413
| 0.838
| 4
| 1
| 17
| 50.19
|
NN1C2CCC2ONC1=S
|
NN1C(=S)NOC2CCC21
| false
|
CC1CCC2CCC2C1C
|
S=C1NOC2CCC2N1
| 159.214
| 39.6551
| -0.4872
| 3
| 2
| 19
| 50.52
|
NC1=CSC2=C1CC(=O)O2
|
Nc1csc2c1CC(=O)O2
| false
|
CC1CC2CCC(C)C2C1
|
O=C1Cc2ccsc2O1
| 155.178
| 38.0704
| 0.7918
| 4
| 1
| 15
| 52.32
|
O=CNC1=C(SN=C1)C#C
|
C#Cc1sncc1NC=O
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 152.178
| 39.7357
| 0.6927
| 3
| 1
| 14
| 41.99
|
C=CC1=CC(NC=N)=NS1
|
C=Cc1cc(NC=N)ns1
| false
|
CCCC1CCC(CC)C1
|
c1cnsc1
| 153.21
| 44.6114
| 1.80507
| 3
| 2
| 17
| 48.77
|
CC1NCC2CS(=O)(=O)C12
|
CC1NCC2CS(=O)(=O)C21
| false
|
CC1CCC2CC(C)(C)C12
|
O=S1(=O)CC2CNCC21
| 161.226
| 38.5295
| -0.6087
| 3
| 1
| 21
| 46.17
|
CCNC1=CC(Cl)=CN1C
|
CCNc1cc(Cl)cn1C
| false
|
CCCC1CC(C)CC1C
|
c1cc[nH]c1
| 158.632
| 44.5867
| 2.1103
| 2
| 1
| 21
| 16.96
|
O=CN1CS(=O)(=O)CC=C1
|
O=CN1C=CCS(=O)(=O)C1
| false
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)CC=CNC1
| 161.182
| 35.6968
| -0.6556
| 3
| 0
| 17
| 54.45
|
CCN(C)NC(=S)N1CC1
|
CCN(C)NC(=S)N1CC1
| true
|
CCC(C)CC(C)C1CC1
|
C1CN1
| 159.258
| 45.6107
| 0.0432
| 2
| 1
| 23
| 18.28
|
C=CN1SC(=N)N=C1C=C
|
C=Cc1nc(=N)sn1C=C
| false
|
CCC1CC(C)CC1CC
|
N=c1nc[nH]s1
| 153.21
| 42.4367
| 1.16757
| 4
| 1
| 17
| 41.67
|
CNCC1=C(C=CS1)C#N
|
CNCc1sccc1C#N
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 152.222
| 41.7977
| 1.33918
| 3
| 1
| 18
| 35.82
|
ON1C(=C)NC=CS1(=O)=O
|
C=C1NC=CS(=O)(=O)N1O
| false
|
CC1CCCC(C)(C)C1C
|
C=C1NC=CS(=O)(=O)N1
| 162.17
| 33.961
| -0.447
| 4
| 2
| 16
| 69.64
|
CC1OC1C1=NNC(=N)S1
|
CC1OC1c1n[nH]c(=N)s1
| false
|
CC1CCC(C2CC2C)C1
|
N=c1[nH]nc(C2CO2)s1
| 157.198
| 35.6074
| 0.41047
| 4
| 2
| 17
| 65.06
|
CC(OC1CC1)S(N)(=O)=O
|
CC(OC1CC1)S(N)(=O)=O
| true
|
CC(CC1CC1)C(C)(C)C
|
C1CC1
| 165.214
| 36.6762
| -0.2001
| 3
| 1
| 21
| 69.39
|
CC(=O)NCC1=CN=NS1
|
CC(=O)NCc1cnns1
| false
|
CC(C)CCC1CCCC1
|
c1csnn1
| 157.198
| 37.4297
| 0.1742
| 4
| 1
| 17
| 54.88
|
OCC1C2CN1CS2(=O)=O
|
O=S1(=O)CN2CC1C2CO
| false
|
CCC1C2CC1C(C)(C)C2
|
O=S1(=O)CN2CC1C2
| 163.198
| 35.1546
| -1.5826
| 4
| 1
| 19
| 57.61
|
OC1CCC(=C)NS1(=O)=O
|
C=C1CCC(O)S(=O)(=O)N1
| false
|
CC1CCC(C)C(C)(C)C1
|
C=C1CCCS(=O)(=O)N1
| 163.198
| 36.4363
| -0.4683
| 3
| 2
| 19
| 66.4
|
CC(C)(C=O)C1=CSN=C1
|
CC(C)(C=O)c1cnsc1
| false
|
CCC(C)(C)C1CCCC1
|
c1cnsc1
| 155.222
| 41.204
| 1.6196
| 3
| 0
| 19
| 29.96
|
CCCNC1=CNC=C1Cl
|
CCCNc1c[nH]cc1Cl
| false
|
CCCCC1CCCC1C
|
c1cc[nH]c1
| 158.632
| 44.5834
| 2.49
| 1
| 2
| 21
| 27.82
|
C=C1CNC2=C(C1)SC=C2
|
C=C1CNc2ccsc2C1
| false
|
CC1CCC2CCCC2C1
|
C=C1CNc2ccsc2C1
| 151.234
| 45.6527
| 2.2723
| 2
| 1
| 19
| 12.03
|
O=CS(=O)(=O)C#CC1CN1
|
O=CS(=O)(=O)C#CC1CN1
| true
|
CCC(C)(C)CCC1CC1
|
C1CN1
| 159.166
| 35.237
| -1.4759
| 4
| 1
| 15
| 73.15
|
CC(C)N1CCS(=O)(=O)C1
|
CC(C)N1CCS(=O)(=O)C1
| true
|
CC(C)C1CCC(C)(C)C1
|
O=S1(=O)CCNC1
| 163.242
| 40.4958
| 0.0827
| 3
| 0
| 23
| 37.38
|
CC1=NSC2=C1C1NC1C2
|
Cc1nsc2c1C1NC1C2
| false
|
CC1CCC2CC3CC3C12
|
c1nsc2c1C1NC1C2
| 152.222
| 40.2197
| 1.02052
| 3
| 1
| 18
| 34.83
|
CC1=C(C)SC(N1)=NC=N
|
Cc1[nH]c(=NC=N)sc1C
| false
|
CCCC1CC(C)C(C)C1
|
N=c1[nH]ccs1
| 155.226
| 42.4904
| 1.20081
| 2
| 2
| 19
| 52
|
CC1(C)CC1CS(C)(=O)=O
|
CC1(C)CC1CS(C)(=O)=O
| true
|
CC(C)(C)CC1CC1(C)C
|
C1CC1
| 162.254
| 41.5988
| 1.0771
| 2
| 0
| 24
| 34.14
|
CCC(=C)CCS(N)(=O)=O
|
C=C(CC)CCS(N)(=O)=O
| false
|
CCC(C)CCC(C)(C)C
| 163.242
| 42.0222
| 0.6312
| 2
| 1
| 23
| 60.16
|
|
CCNNC(=S)NC1CC1
|
CCNNC(=S)NC1CC1
| true
|
CCCCC(C)CC1CC1
|
C1CC1
| 159.258
| 45.5681
| 0.1374
| 2
| 3
| 23
| 36.09
|
CC1=C(O)SC(NC=N)=N1
|
Cc1nc(NC=N)sc1O
| false
|
CCCC1CC(C)C(C)C1
|
c1cscn1
| 157.198
| 40.9222
| 1.17609
| 4
| 3
| 17
| 69
|
CC(=CS(N)(=O)=O)C(N)=O
|
CC(=CS(N)(=O)=O)C(N)=O
| true
|
CC(C)C(C)CC(C)(C)C
| 164.186
| 36.0586
| -1.336
| 3
| 2
| 18
| 103.25
|
|
OC1CC=CS(=O)(=O)C=C1
|
O=S1(=O)C=CCC(O)C=C1
| false
|
CC1CCCC(C)(C)CC1
|
O=S1(=O)C=CCCC=C1
| 160.194
| 37.8236
| 0.1932
| 3
| 1
| 18
| 54.37
|
CC1C2N1C(=S)NCC2=C
|
C=C1CNC(=S)N2C(C)C12
| false
|
CC1CCC(C)C2C(C)C12
|
C=C1CNC(=S)N2CC12
| 154.238
| 44.8297
| 0.5034
| 1
| 1
| 20
| 15.04
|
CNC1=NC=CC(Cl)=C1O
|
CNc1nccc(Cl)c1O
| false
|
CCC1CCCC(C)C1C
|
c1ccncc1
| 158.588
| 40.4585
| 1.4823
| 3
| 2
| 17
| 45.15
|
NN=C1OC2=C(CCN2)S1
|
NN=c1oc2c(s1)CCN2
| false
|
CCC1CC2CCCC2C1
|
N=c1oc2c(s1)CCN2
| 157.198
| 38.5291
| 0.0835
| 5
| 2
| 17
| 63.55
|
ON=C1CNS(=O)(=O)C1=C
|
C=C1C(=NO)CNS1(=O)=O
| false
|
CCC1CCC(C)(C)C1C
|
C=C1C(=N)CNS1(=O)=O
| 162.17
| 35.284
| -0.7367
| 4
| 2
| 16
| 78.76
|
COC=CC1=C(Cl)C=CN1
|
COC=Cc1[nH]ccc1Cl
| false
|
CCCCC1CCCC1C
|
c1cc[nH]c1
| 157.6
| 41.8457
| 2.2852
| 1
| 1
| 18
| 25.02
|
OCC1=CN(C=C)C(=O)S1
|
C=Cn1cc(CO)sc1=O
| false
|
CCC1CC(C)C(CC)C1
|
O=c1[nH]ccs1
| 157.194
| 40.8888
| 0.5026
| 4
| 1
| 17
| 42.23
|
CCCCC1=C(N)SC=C1
|
CCCCc1ccsc1N
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 155.266
| 47.3434
| 2.6729
| 2
| 1
| 23
| 26.02
|
CC1=NC2=C(COCC2)S1
|
Cc1nc2c(s1)COCC2
| false
|
CC1CC2CCCCC2C1
|
c1nc2c(s1)COCC2
| 155.222
| 40.211
| 1.52422
| 3
| 0
| 19
| 22.12
|
CC1=C(Cl)C=CC=C1CO
|
Cc1c(Cl)cccc1CO
| false
|
CCC1CCCC(C)C1C
|
c1ccccc1
| 156.612
| 42.1118
| 2.14072
| 1
| 1
| 19
| 20.23
|
CCCCOC1=CC=NS1
|
CCCCOc1ccns1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 157.238
| 42.517
| 2.322
| 3
| 0
| 21
| 22.12
|
OCCCNC(=S)NC=N
|
N=CNC(=S)NCCCO
| false
|
CCCCCC(C)CCC
| 161.23
| 44.2229
| -0.56003
| 3
| 4
| 21
| 68.14
|
|
CC(C)(CCN)S(O)(=O)=O
|
CC(C)(CCN)S(=O)(=O)O
| false
|
CCCC(C)(C)C(C)(C)C
| 167.23
| 39.299
| 0.0016
| 3
| 2
| 23
| 80.39
|
|
CC(=C)OC1=CNC(=O)S1
|
C=C(C)Oc1c[nH]c(=O)s1
| false
|
CC(C)CC1CCC(C)C1
|
O=c1[nH]ccs1
| 157.194
| 40.3817
| 1.3488
| 3
| 1
| 17
| 42.09
|
CC(C1CC1O)S(O)(=O)=O
|
CC(C1CC1O)S(=O)(=O)O
| false
|
CC1CC1C(C)C(C)(C)C
|
C1CC1
| 166.198
| 35.1244
| -0.3565
| 3
| 2
| 20
| 74.6
|
NCC(CO)C1=NN=CS1
|
NCC(CO)c1nncs1
| false
|
CCC(CC)C1CCCC1
|
c1nncs1
| 159.214
| 38.7902
| -0.4273
| 5
| 2
| 19
| 72.03
|
NCC1=C(N=CS1)C(N)=O
|
NCc1scnc1C(N)=O
| false
|
CCC1CCCC1C(C)C
|
c1cscn1
| 157.198
| 38.5233
| -0.2993
| 4
| 2
| 17
| 82
|
S=C1NC=C(C=NN1)C#N
|
N#CC1=CNC(=S)NN=C1
| false
|
CCC1CCCC(C)CC1
|
S=C1NC=CC=NN1
| 152.182
| 41.0574
| -0.14262
| 3
| 2
| 14
| 60.21
|
NCC(=C)C1=NC(N)=CS1
|
C=C(CN)c1nc(N)cs1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 155.226
| 44.6148
| 0.6972
| 4
| 2
| 19
| 64.93
|
C=CC(C#N)S(=O)(=O)C#N
|
C=CC(C#N)S(=O)(=O)C#N
| true
|
CCC(CC)C(C)(C)CC
| 156.166
| 34.1308
| -0.03954
| 4
| 0
| 14
| 81.72
|
|
N#CC1=CC(=CS1)N1CC1
|
N#Cc1cc(N2CC2)cs1
| false
|
CCC1CCC(C2CC2)C1
|
c1cc(N2CC2)cs1
| 150.206
| 41.247
| 1.43978
| 3
| 0
| 16
| 26.8
|
CCNCC1=C(O)SN=N1
|
CCNCc1nnsc1O
| false
|
CCCCC1CCCC1C
|
c1csnn1
| 159.214
| 38.9545
| 0.3532
| 5
| 2
| 19
| 58.04
|
CS(=O)(=O)N1N=CCC1=O
|
CS(=O)(=O)N1N=CCC1=O
| true
|
CC1CCCC1C(C)(C)C
|
O=C1CC=NN1
| 162.17
| 34.7988
| -0.8359
| 4
| 0
| 16
| 66.81
|
O=CC1COC2=C1SN=C2
|
O=CC1COc2cnsc21
| false
|
CCC1CCC2CCCC12
|
c1nsc2c1OCC2
| 155.178
| 36.414
| 0.818
| 4
| 0
| 15
| 39.19
|
CC(C=CC#C)S(O)(=O)=O
|
C#CC=CC(C)S(=O)(=O)O
| false
|
CCCCC(C)C(C)(C)C
| 160.194
| 38.9836
| 0.4521
| 2
| 1
| 18
| 54.37
|
|
NC1=C(Cl)C(C#C)=C(N)S1
|
C#Cc1c(N)sc(N)c1Cl
| false
|
CCC1C(C)CC(C)C1C
|
c1ccsc1
| 172.64
| 46.0888
| 1.5472
| 3
| 2
| 15
| 52.04
|
O=S1(=O)CC(NN1)C1CC1
|
O=S1(=O)CC(C2CC2)NN1
| false
|
CC1(C)CCC(C2CC2)C1
|
O=S1(=O)CC(C2CC2)NN1
| 162.214
| 36.5702
| -0.7974
| 3
| 2
| 20
| 58.2
|
CC1=NC=C(S1)C(O)C=C
|
C=CC(O)c1cnc(C)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 155.222
| 42.0078
| 1.67092
| 3
| 1
| 19
| 33.12
|
CN1C2CC2(C)CS1(=O)=O
|
CN1C2CC2(C)CS1(=O)=O
| true
|
CC1C2CC2(C)CC1(C)C
|
O=S1(=O)CC2CC2N1
| 161.226
| 38.0618
| 0.0402
| 2
| 0
| 21
| 37.38
|
CCC(CS(N)(=O)=O)=NN
|
CCC(CS(N)(=O)=O)=NN
| true
|
CCC(CC)CC(C)(C)C
| 165.218
| 39.8876
| -1.0004
| 4
| 2
| 21
| 98.54
|
|
CC1=CSC2=C1C(N)=CN2
|
Cc1csc2[nH]cc(N)c12
| false
|
CC1CCC2CCC(C)C12
|
c1cc2ccsc2[nH]1
| 152.222
| 45.3251
| 2.12002
| 2
| 2
| 18
| 41.81
|
CCN1SC=C(Cl)C1=NN
|
CCn1scc(Cl)c1=NN
| false
|
CCC1CCC(C)C1CC
|
N=c1ccs[nH]1
| 177.66
| 42.7434
| 0.9973
| 4
| 1
| 18
| 43.31
|
CC=C1CS(=O)(=O)C=C1N
|
CC=C1CS(=O)(=O)C=C1N
| true
|
CCC1CC(C)(C)CC1C
|
C=C1C=CS(=O)(=O)C1
| 159.21
| 39.8142
| 0.1612
| 3
| 1
| 19
| 60.16
|
CNCCNS(=O)(=O)C#C
|
C#CS(=O)(=O)NCCNC
| false
|
CCCCCC(C)(C)CC
| 162.214
| 39.6822
| -1.2841
| 3
| 2
| 20
| 58.2
|
|
CCC1=C(N=CS1)C#CC
|
CC#Cc1ncsc1CC
| false
|
CCCC1CCCC1CC
|
c1cscn1
| 151.234
| 44.044
| 2.0769
| 2
| 0
| 19
| 12.89
|
N#CC1=NC2=CSN=C2N1
|
N#Cc1nc2csnc2[nH]1
| false
|
CCC1CC2CCCC2C1
|
c1nc2csnc2[nH]1
| 150.166
| 36.4807
| 0.89108
| 4
| 1
| 12
| 65.36
|
S=C1NNC2CC2(N1)C#C
|
C#CC12CC1NNC(=S)N2
| false
|
CCC12CC(C)CCC1C2
|
S=C1NNC2CC2N1
| 153.21
| 41.9741
| -0.887
| 2
| 3
| 17
| 36.09
|
CC1=C(Cl)C(O)=C(O1)C#C
|
C#Cc1oc(C)c(Cl)c1O
| false
|
CCC1CC(C)C(C)C1C
|
c1ccoc1
| 156.568
| 38.0548
| 1.92832
| 2
| 1
| 15
| 33.37
|
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