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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1CC2CC2CS1(=O)=O
|
O=S1(=O)CC2CC2CC1O
| false
|
CC1CC2CC2CC1(C)C
|
O=S1(=O)CCC2CC2C1
| 162.21
| 36.0076
| -0.2406
| 3
| 1
| 20
| 54.37
|
CN1NS(=O)(=O)C=CN=C1
|
CN1C=NC=CS(=O)(=O)N1
| false
|
CC1CCCCC(C)(C)C1
|
O=S1(=O)C=CN=CNN1
| 161.186
| 37.4505
| -0.7343
| 4
| 1
| 17
| 61.77
|
CN(C=N)S(=O)(=O)CC=O
|
CN(C=N)S(=O)(=O)CC=O
| true
|
CCCC(C)(C)C(C)CC
| 164.186
| 36.3975
| -0.94603
| 4
| 1
| 18
| 78.3
|
|
COC(=C)CNS(N)(=O)=O
|
C=C(CNS(N)(=O)=O)OC
| false
|
CCC(C)CCC(C)(C)C
| 166.202
| 37.2589
| -1.0604
| 3
| 2
| 20
| 81.42
|
|
CC=NNC1=NSC(C)=C1
|
CC=NNc1cc(C)sn1
| false
|
CCCCC1CCC(C)C1
|
c1cnsc1
| 155.226
| 44.6397
| 1.86912
| 4
| 1
| 19
| 37.28
|
NC1=C(NNC=O)SC=C1
|
Nc1ccsc1NNC=O
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 157.198
| 41.5538
| 0.4032
| 4
| 3
| 17
| 67.15
|
CC1=C(O)OC2=C1C=CS2
|
Cc1c(O)oc2sccc12
| false
|
CC1CC2CCCC2C1C
|
c1cc2ccsc2o1
| 154.19
| 40.4928
| 2.50832
| 3
| 1
| 16
| 33.37
|
CCC(CC)C1=NC=NS1
|
CCC(CC)c1ncns1
| false
|
CCC(CC)C1CCCC1
|
c1ncsn1
| 156.254
| 43.232
| 2.4417
| 3
| 0
| 22
| 25.78
|
CCS(=O)(=O)CC1OC1C
|
CCS(=O)(=O)CC1OC1C
| true
|
CCC(C)(C)CC1CC1C
|
C1CO1
| 164.226
| 38.6628
| 0.2084
| 3
| 0
| 22
| 46.67
|
NC(=S)NC1=COCCC1
|
NC(=S)NC1=COCCC1
| true
|
CC(C)CC1CCCCC1
|
C1=COCCC1
| 158.226
| 43.1901
| 0.4714
| 2
| 2
| 20
| 47.28
|
O=CS(=O)(=O)C1CCC=C1
|
O=CS(=O)(=O)C1C=CCC1
| false
|
CCC(C)(C)C1CCCC1
|
C1=CCCC1
| 160.194
| 37.8323
| 0.31
| 3
| 0
| 18
| 51.21
|
CC1=NN=C2CNC2=C1Cl
|
Cc1nnc2c(c1Cl)NC2
| false
|
CC1CCC2CCC2C1C
|
c1cc2c(nn1)CN2
| 155.588
| 39.1057
| 1.36392
| 3
| 1
| 16
| 37.81
|
COC1=C(CCN)SN=C1
|
COc1cnsc1CCN
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 158.226
| 41.4244
| 0.6529
| 4
| 1
| 20
| 48.14
|
OC1CC2=C(SC=C2)C1=C
|
C=C1c2sccc2CC1O
| false
|
CC1CC2CCCC2C1C
|
C=C1CCc2ccsc21
| 152.218
| 43.0638
| 1.6783
| 2
| 1
| 18
| 20.23
|
CC(C)N1CCNNC1=S
|
CC(C)N1CCNNC1=S
| true
|
CC(C)C1CCCCC1C
|
S=C1NCCNN1
| 159.258
| 45.5784
| 0.0895
| 2
| 2
| 23
| 27.3
|
CCCCS(=O)(=O)N(C)N
|
CCCCS(=O)(=O)N(C)N
| true
|
CCCCC(C)(C)C(C)C
| 166.246
| 40.6452
| -0.0782
| 3
| 1
| 24
| 63.4
|
|
O=C1C=CS(=O)(=O)C11CO1
|
O=C1C=CS(=O)(=O)C12CO2
| false
|
CC1CCC(C)(C)C12CC2
|
O=C1C=CS(=O)(=O)C12CO2
| 160.15
| 31.7498
| -0.7759
| 4
| 0
| 14
| 63.74
|
CS(=O)(=O)CC1(CN1)C=O
|
CS(=O)(=O)CC1(C=O)CN1
| false
|
CCC1(CC(C)(C)C)CC1
|
C1CN1
| 163.198
| 36.5085
| -1.4281
| 4
| 1
| 19
| 73.15
|
CC=C1CC(N)=CS1(=O)=O
|
CC=C1CC(N)=CS1(=O)=O
| true
|
CCC1CC(C)CC1(C)C
|
C=C1CC=CS1(=O)=O
| 159.21
| 39.5642
| 0.5088
| 3
| 1
| 19
| 60.16
|
COC1CC(C)OS1(=O)=O
|
COC1CC(C)OS1(=O)=O
| true
|
CCC1CC(C)CC1(C)C
|
O=S1(=O)CCCO1
| 166.198
| 34.8808
| 0.0975
| 4
| 0
| 20
| 52.6
|
CCC1=C(Cl)C(C)=NN1C
|
CCc1c(Cl)c(C)nn1C
| false
|
CCC1C(C)CC(C)C1C
|
c1cn[nH]c1
| 158.632
| 42.333
| 1.94432
| 2
| 0
| 21
| 17.82
|
CC(O)S(=O)(=O)OCC=C
|
C=CCOS(=O)(=O)C(C)O
| false
|
CCCCC(C)(C)C(C)C
| 166.198
| 36.7496
| -0.1429
| 4
| 1
| 20
| 63.6
|
|
CN1C=C(Cl)C2=C1C=CS2
|
Cn1cc(Cl)c2sccc21
| false
|
CC1CC(C)C2CCCC12
|
c1cc2sccc2[nH]1
| 171.652
| 45.806
| 2.8932
| 2
| 0
| 16
| 4.93
|
CCNCCC1=CC=NS1
|
CCNCCc1ccns1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 156.254
| 44.3617
| 1.2951
| 3
| 1
| 22
| 24.92
|
ClC1=CC=NC=C1C1CC1
|
Clc1ccncc1C1CC1
| false
|
CC1CCCCC1C1CC1
|
c1cncc(C2CC2)c1
| 153.612
| 41.222
| 2.6124
| 1
| 0
| 18
| 12.89
|
CC1OC1C1=C(N)SC=C1
|
CC1OC1c1ccsc1N
| false
|
CC1CCCC1C1CC1C
|
c1cc(C2CO2)cs1
| 155.222
| 42.0194
| 1.7901
| 3
| 1
| 19
| 38.55
|
CN1C=C(N)C(Cl)=C1C=C
|
C=Cc1c(Cl)c(N)cn1C
| false
|
CCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 156.616
| 44.9264
| 1.9037
| 2
| 1
| 19
| 30.95
|
NC1=C(Cl)C(=NS1)[N+]([O-])=O
|
Nc1snc([N+](=O)[O-])c1Cl
| false
|
CC(C)C1CCC(C)C1C
|
c1cnsc1
| 179.588
| 38.1908
| 1.2869
| 5
| 1
| 12
| 82.05
|
CC1=CSC=C1N=CNN
|
Cc1cscc1N=CNN
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 155.226
| 44.5311
| 1.17962
| 3
| 2
| 19
| 50.41
|
S=C1NC2COC2C2CN12
|
S=C1NC2COC2C2CN12
| true
|
CC1CC2CCC2C2CC12
|
S=C1NC2COC2C2CN12
| 156.21
| 39.7557
| -0.6739
| 2
| 1
| 18
| 24.27
|
COC1C2CN2NS1(=O)=O
|
COC1C2CN2NS1(=O)=O
| true
|
CCC1C2CC2CC1(C)C
|
O=S1(=O)CC2CN2N1
| 164.186
| 33.3465
| -1.5089
| 4
| 1
| 18
| 58.41
|
COC=NN1C=C(Cl)C=N1
|
COC=Nn1cc(Cl)cn1
| false
|
CCCCC1CCC(C)C1
|
c1cn[nH]c1
| 159.576
| 38.136
| 0.9743
| 4
| 0
| 16
| 39.41
|
CCN1C=C(Cl)C(=O)N1N
|
CCn1cc(Cl)c(=O)n1N
| false
|
CCC1CC(C)C(C)C1C
|
O=c1cc[nH][nH]1
| 161.592
| 39.5264
| 0.0369
| 4
| 1
| 18
| 52.95
|
CN1C=C(Cl)C(NC=O)=N1
|
Cn1cc(Cl)c(NC=O)n1
| false
|
CCCC1CC(C)CC1C
|
c1cn[nH]c1
| 159.576
| 37.9047
| 0.6418
| 3
| 1
| 16
| 46.92
|
OCC#CCS(=O)(=O)C=O
|
O=CS(=O)(=O)CC#CCO
| false
|
CCCCCC(C)(C)CC
| 162.166
| 35.3991
| -1.4129
| 4
| 1
| 16
| 71.44
|
|
NC1=CN=NC(=O)C=C1Cl
|
Nc1cnnc(=O)cc1Cl
| false
|
CC1CCCC(C)C(C)C1
|
O=c1ccccnn1
| 157.56
| 37.7244
| 0.0724
| 4
| 1
| 14
| 68.87
|
CNCC(C)C1=NSN=C1
|
CNCC(C)c1cnsn1
| false
|
CCCC(C)C1CCCC1
|
c1cnsn1
| 157.242
| 42.2507
| 0.861
| 4
| 1
| 21
| 37.81
|
CC1COC(C)=CS1(=O)=O
|
CC1=CS(=O)(=O)C(C)CO1
| false
|
CC1CCC(C)C(C)(C)C1
|
O=S1(=O)C=COCC1
| 162.21
| 38.0908
| 0.6812
| 3
| 0
| 20
| 43.37
|
CC1NC(=S)N(C=N)C=C1
|
CC1C=CN(C=N)C(=S)N1
| false
|
CCC1CCC(C)CC1C
|
S=C1NC=CCN1
| 155.226
| 44.9584
| 0.68577
| 2
| 2
| 19
| 39.12
|
CC1C2=NSC=C2C1(C)C
|
CC1c2nscc2C1(C)C
| false
|
CC1C2CCCC2C1(C)C
|
c1snc2c1CC2
| 153.25
| 43.555
| 2.5378
| 2
| 0
| 21
| 12.89
|
CC=CC1=C(Cl)C=C(O)S1
|
CC=Cc1sc(O)cc1Cl
| false
|
CCCC1CC(C)CC1C
|
c1ccsc1
| 174.652
| 45.7018
| 3.1402
| 2
| 1
| 17
| 20.23
|
OC1=CN2NC=C(Cl)C2=N1
|
Oc1cn2[nH]cc(Cl)c2n1
| false
|
CC1CC2CCC(C)C2C1
|
c1cn2[nH]ccc2n1
| 157.56
| 36.2175
| 1.0214
| 3
| 2
| 14
| 53.32
|
O=C1SN(C=C1)N=CC#C
|
C#CC=Nn1ccc(=O)s1
| false
|
CCCCC1CCC(C)C1
|
O=c1cc[nH]s1
| 152.178
| 41.302
| 0.3769
| 4
| 0
| 14
| 34.36
|
N=C(NC=O)C1=CC=NS1
|
N=C(NC=O)c1ccns1
| false
|
CCCC(C)C1CCCC1
|
c1cnsc1
| 155.182
| 38.1424
| 0.21447
| 4
| 2
| 15
| 65.84
|
CCCN1NC(=O)SC1=N
|
CCCn1[nH]c(=O)sc1=N
| false
|
CCCC1CC(C)CC1C
|
N=c1[nH][nH]c(=O)s1
| 159.214
| 39.0754
| 0.12737
| 4
| 2
| 19
| 61.64
|
O=CC12CN1S(=O)(=O)CC2
|
O=CC12CCS(=O)(=O)N1C2
| false
|
CCC12CCC(C)(C)C1C2
|
O=S1(=O)CCC2CN21
| 161.182
| 33.9048
| -1.0268
| 3
| 0
| 17
| 54.22
|
O=S1(=O)CCCCC2CC12
|
O=S1(=O)CCCCC2CC21
| false
|
CC1(C)CCCCC2CC21
|
O=S1(=O)CCCCC2CC21
| 160.238
| 39.5328
| 0.9736
| 2
| 0
| 22
| 34.14
|
COC1C(C)C2=NSC=C12
|
COC1c2csnc2C1C
| false
|
CCC1C(C)C2CCCC12
|
c1snc2c1CC2
| 155.222
| 40.279
| 1.9477
| 3
| 0
| 19
| 22.12
|
CCOCCCS(O)(=O)=O
|
CCOCCCS(=O)(=O)O
| false
|
CCCCCCC(C)(C)C
| 168.214
| 37.5256
| 0.3008
| 3
| 1
| 22
| 63.6
|
|
OCC(CC#C)S(O)(=O)=O
|
C#CCC(CO)S(=O)(=O)O
| false
|
CCCC(CC)C(C)(C)C
| 164.182
| 35.8724
| -0.7416
| 3
| 2
| 18
| 74.6
|
|
NCC1=C(SN=C1N)C=C
|
C=Cc1snc(N)c1CN
| false
|
CCC1CCC(C)C1CC
|
c1cnsc1
| 155.226
| 44.5088
| 0.827
| 4
| 2
| 19
| 64.93
|
COCC#CCS(O)(=O)=O
|
COCC#CCS(=O)(=O)O
| false
|
CCCCCCC(C)(C)C
| 164.182
| 36.0676
| -0.476
| 3
| 1
| 18
| 63.6
|
|
ON=C1NCC2=C1C=NS2
|
ON=C1NCc2sncc21
| false
|
CCC1CCC2CCCC12
|
N=C1NCc2sncc21
| 155.182
| 37.2772
| 0.3821
| 4
| 2
| 15
| 57.51
|
CCNCS(=O)(=O)C1CC1
|
CCNCS(=O)(=O)C1CC1
| true
|
CCCCC(C)(C)C1CC1
|
C1CC1
| 163.242
| 40.4855
| 0.1306
| 3
| 1
| 23
| 46.17
|
NC=NC1CC1S(O)(=O)=O
|
NC=NC1CC1S(=O)(=O)O
| false
|
CCCC1CC1C(C)(C)C
|
C1CC1
| 164.186
| 36.421
| -0.9979
| 3
| 2
| 18
| 92.75
|
CCC(NC)S(=O)(=O)C=C
|
C=CS(=O)(=O)C(CC)NC
| false
|
CCC(CC)C(C)(C)CC
| 163.242
| 42.2555
| 0.5002
| 3
| 1
| 23
| 46.17
|
|
OC1=CSC2=C1C(=C)CC2
|
C=C1CCc2scc(O)c21
| false
|
CC1CCC2CCC(C)C12
|
C=C1CCc2sccc21
| 152.218
| 43.3388
| 2.4131
| 2
| 1
| 18
| 20.23
|
CNC1=C(Cl)C(CO)=CN1
|
CNc1[nH]cc(CO)c1Cl
| false
|
CCC1CCC(CC)C1C
|
c1cc[nH]c1
| 160.604
| 41.2722
| 1.2021
| 2
| 3
| 19
| 48.05
|
CCNN(C=C)C(=S)NO
|
C=CN(NCC)C(=S)NO
| false
|
CCCC(CC)C(C)CC
| 161.23
| 43.2329
| 0.2201
| 3
| 3
| 21
| 47.53
|
|
NC(=O)C1=CS(=O)(=O)N=C1
|
NC(=O)C1=CS(=O)(=O)N=C1
| true
|
CC(C)C1CCC(C)(C)C1
|
O=S1(=O)C=CC=N1
| 160.154
| 34.6892
| -1.2302
| 3
| 1
| 14
| 89.59
|
CCC#CC1CCS1(=O)=O
|
CCC#CC1CCS1(=O)=O
| true
|
CCCCC1CCC1(C)C
|
O=S1(=O)CCC1
| 158.222
| 40.2588
| 0.5869
| 2
| 0
| 20
| 34.14
|
CCN1C=CC2=C1C=NS2
|
CCn1ccc2sncc21
| false
|
CCC1CCC2CCCC12
|
c1cc2sncc2[nH]1
| 152.222
| 43.284
| 2.1177
| 3
| 0
| 18
| 17.82
|
CC=CC(=O)C1=CN=NS1
|
CC=CC(=O)c1cnns1
| false
|
CCCC(C)C1CCCC1
|
c1csnn1
| 154.194
| 39.0535
| 1.2969
| 4
| 0
| 16
| 42.85
|
O=CC1=C(SC=C1)C1CC1
|
O=Cc1ccsc1C1CC1
| false
|
CCC1CCCC1C1CC1
|
c1csc(C2CC2)c1
| 152.218
| 41.6815
| 2.438
| 2
| 0
| 18
| 17.07
|
O=S1(=O)C2CCNCC1N2
|
O=S1(=O)C2CCNCC1N2
| true
|
CC1(C)C2CCCCC1C2
|
O=S1(=O)C2CCNCC1N2
| 162.214
| 37.1182
| -1.3501
| 4
| 2
| 20
| 58.2
|
CNC(=S)N(C)C(=C)C=O
|
C=C(C=O)N(C)C(=S)NC
| false
|
CCC(C)C(C)C(C)CC
| 158.226
| 44.6247
| 0.1351
| 2
| 1
| 20
| 32.34
|
|
C=CC1=C(NC=N)C=CS1
|
C=Cc1sccc1NC=N
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 152.222
| 46.8164
| 2.41007
| 2
| 2
| 18
| 35.88
|
CC1=NN=NC=C(Cl)C1=O
|
Cc1nnncc(Cl)c1=O
| false
|
CC1CCCCC(C)C1C
|
O=c1ccnnnc1
| 157.56
| 35.844
| 0.19362
| 4
| 0
| 14
| 55.74
|
COCC1=C(N)SC=C1O
|
COCc1c(O)csc1N
| false
|
CCCC1C(C)CCC1C
|
c1ccsc1
| 159.21
| 41.1092
| 1.1823
| 4
| 2
| 19
| 55.48
|
CC1=NC(CO)=C(S1)C=O
|
Cc1nc(CO)c(C=O)s1
| false
|
CCC1CC(C)CC1CC
|
c1cscn1
| 157.194
| 38.1613
| 0.75632
| 4
| 1
| 17
| 50.19
|
CC(=O)NN=C1SNC=C1
|
CC(=O)NN=c1cc[nH]s1
| false
|
CC(C)CCC1CCCC1
|
N=c1cc[nH]s1
| 157.198
| 38.0494
| 0.028
| 3
| 2
| 17
| 57.25
|
NCC1=CN2C=NSC2=C1
|
NCc1cc2sncn2c1
| false
|
CCC1CC2CCCC2C1
|
c1cc2sncn2c1
| 153.21
| 40.9604
| 0.8545
| 4
| 1
| 17
| 43.32
|
NC(=S)N1N=CC2OCC12
|
NC(=S)N1N=CC2OCC21
| false
|
CC(C)C1CCC2CCC21
|
C1=NNC2COC12
| 157.198
| 40.6444
| -0.7012
| 3
| 1
| 17
| 50.85
|
COS(=O)(=O)C(C)C(C)O
|
COS(=O)(=O)C(C)C(C)O
| true
|
CCC(C)(C)C(C)C(C)C
| 168.214
| 37.0716
| -0.2681
| 4
| 1
| 22
| 63.6
|
|
NC(COC=C)S(N)(=O)=O
|
C=COCC(N)S(N)(=O)=O
| false
|
CCCCC(C)C(C)(C)C
| 166.202
| 37.2316
| -1.2802
| 4
| 2
| 20
| 95.41
|
|
CCNS(=O)(=O)OCCN
|
CCNS(=O)(=O)OCCN
| true
|
CCCCC(C)(C)CCC
| 168.218
| 37.6029
| -1.184
| 4
| 2
| 22
| 81.42
|
|
CC1CN1C1=C(N)SC=N1
|
CC1CN1c1ncsc1N
| false
|
CC1CCCC1C1CC1C
|
c1nc(N2CC2)cs1
| 155.226
| 43.3344
| 0.9338
| 4
| 1
| 19
| 41.92
|
CN1C=C(Cl)C=C1C=NO
|
Cn1cc(Cl)cc1C=NO
| false
|
CCCC1CC(C)CC1C
|
c1cc[nH]c1
| 158.588
| 39.8035
| 1.4866
| 3
| 1
| 17
| 37.52
|
C=C(CC#C)C1=CN=CS1
|
C#CCC(=C)c1cncs1
| false
|
CCCC(C)C1CCCC1
|
c1cscn1
| 149.218
| 44.598
| 2.1796
| 2
| 0
| 17
| 12.89
|
CC1=C(N)C(C=O)=C(C)S1
|
Cc1sc(C)c(C=O)c1N
| false
|
CCC1C(C)CC(C)C1C
|
c1ccsc1
| 155.222
| 43.5929
| 1.75964
| 3
| 1
| 19
| 43.09
|
NCC1CCN(O)C(=S)N1
|
NCC1CCN(O)C(=S)N1
| true
|
CCC1CCC(C)C(C)C1
|
S=C1NCCCN1
| 161.23
| 41.6856
| -0.7169
| 3
| 3
| 21
| 61.52
|
CC(CC#C)S(=O)(=O)NO
|
C#CCC(C)S(=O)(=O)NO
| false
|
CCCC(C)C(C)(C)CC
| 163.198
| 36.754
| -0.2932
| 3
| 2
| 19
| 66.4
|
|
CC(C)=CC1=CNC(=O)S1
|
CC(C)=Cc1c[nH]c(=O)s1
| false
|
CC(C)CC1CCC(C)C1
|
O=c1[nH]ccs1
| 155.222
| 44.2647
| 1.8596
| 2
| 1
| 19
| 32.86
|
NC(CCO)C1=CSN=N1
|
NC(CCO)c1csnn1
| false
|
CCCC(C)C1CCCC1
|
c1csnn1
| 159.214
| 38.5402
| -0.0797
| 5
| 2
| 19
| 72.03
|
CC(NS(C)(=O)=O)=NC=N
|
CC(=NC=N)NS(C)(=O)=O
| false
|
CCCC(C)CC(C)(C)C
| 163.202
| 39.8722
| -0.43893
| 3
| 2
| 19
| 82.38
|
|
CN1CC(=C)NS(=O)(=O)C1
|
C=C1CN(C)CS(=O)(=O)N1
| false
|
CC1CC(C)CC(C)(C)C1
|
C=C1CNCS(=O)(=O)N1
| 162.214
| 38.6925
| -0.6776
| 3
| 1
| 20
| 49.41
|
CNC(=S)N1C=CCC=C1
|
CNC(=S)N1C=CCC=C1
| true
|
CCC(C)C1CCCCC1
|
C1=CNC=CC1
| 154.238
| 46.3937
| 1.2238
| 1
| 1
| 20
| 15.27
|
CNC(=S)NC=CCC#C
|
C#CCC=CNC(=S)NC
| false
|
CCCCCCC(C)CC
| 154.238
| 47.3834
| 0.6173
| 1
| 2
| 20
| 24.06
|
|
COC1=CNC(=S)NC1C
|
COC1=CNC(=S)NC1C
| true
|
CCC1CCC(C)CC1C
|
S=C1NC=CCN1
| 158.226
| 43.4234
| 0.3404
| 2
| 2
| 20
| 33.29
|
OS(=O)(=O)C1CNCC1=C
|
C=C1CNCC1S(=O)(=O)O
| false
|
CC1CCCC1C(C)(C)C
|
C=C1CCNC1
| 163.198
| 37.3463
| -0.5978
| 3
| 2
| 19
| 66.4
|
CC#CC1=C(SN=C1)C#N
|
CC#Cc1cnsc1C#N
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 148.19
| 39.381
| 1.38618
| 3
| 0
| 14
| 36.68
|
CC1(C)NN=CCS1(=O)=O
|
CC1(C)NN=CCS1(=O)=O
| true
|
CC1(C)CCCCC1(C)C
|
O=S1(=O)CC=NNC1
| 162.214
| 39.4935
| -0.2737
| 4
| 1
| 20
| 58.53
|
O=CCC1=NSC(C=O)=C1
|
O=CCc1cc(C=O)sn1
| false
|
CCCC1CCC(CC)C1
|
c1cnsc1
| 155.178
| 37.2695
| 0.697
| 4
| 0
| 15
| 47.03
|
CCC(C)C1=C(O)C=NS1
|
CCC(C)c1sncc1O
| false
|
CCC(C)C1CCCC1C
|
c1cnsc1
| 157.238
| 42.4848
| 2.3622
| 3
| 1
| 21
| 33.12
|
COCC1=CNS(=O)(=O)C1
|
COCC1=CNS(=O)(=O)C1
| true
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)CC=CN1
| 163.198
| 36.8815
| -0.5503
| 3
| 1
| 19
| 55.4
|
CC1=C(CC=C)SC(O)=C1
|
C=CCc1sc(O)cc1C
| false
|
CCCC1CC(C)CC1C
|
c1ccsc1
| 154.234
| 44.6218
| 2.49062
| 2
| 1
| 20
| 20.23
|
CC1CCC(O)S(=O)(=O)O1
|
CC1CCC(O)S(=O)(=O)O1
| true
|
CC1CCC(C)C(C)(C)C1
|
O=S1(=O)CCCCO1
| 166.198
| 34.7076
| -0.1665
| 4
| 1
| 20
| 63.6
|
NC=C1CC(=O)CS1(=O)=O
|
NC=C1CC(=O)CS1(=O)=O
| true
|
CCC1CC(C)CC1(C)C
|
C=C1CC(=O)CS1(=O)=O
| 161.182
| 35.6812
| -0.8259
| 4
| 1
| 17
| 77.23
|
OC1CC2=C(C=NS2)C1O
|
OC1Cc2sncc2C1O
| false
|
CC1CC2CCCC2C1C
|
c1nsc2c1CCC2
| 157.194
| 36.7846
| 0.0935
| 4
| 2
| 17
| 53.35
|
CC1CON(C=C)S1(=O)=O
|
C=CN1OCC(C)S1(=O)=O
| false
|
CCC1CCC(C)C1(C)C
|
O=S1(=O)CCON1
| 163.198
| 36.3698
| 0.0954
| 3
| 0
| 19
| 46.61
|
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