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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
O=C1C=CN=C2SNC=C12
|
O=c1ccnc2s[nH]cc1-2
| false
|
CC1CCCC2CCCC12
|
O=c1ccnc2s[nH]cc1-2
| 152.178
| 39.3567
| 0.9362
| 3
| 1
| 14
| 45.75
|
O=C1SNC2=C1C=NC=N2
|
O=c1s[nH]c2ncncc12
| false
|
CC1CCC2CCCCC12
|
O=c1s[nH]c2ncncc12
| 153.166
| 38.0357
| 0.3796
| 4
| 1
| 13
| 58.64
|
NS(=O)(=O)NC1=CCCC1
|
NS(=O)(=O)NC1=CCCC1
| true
|
CC(C)(C)CC1CCCC1
|
C1=CCCC1
| 162.214
| 38.1769
| -0.1527
| 2
| 2
| 20
| 72.19
|
CCNC(=S)NC(=C)CC
|
C=C(CC)NC(=S)NCC
| false
|
CCCC(C)CC(C)CC
| 158.27
| 48.8414
| 1.3941
| 1
| 2
| 24
| 24.06
|
|
CC1=NSC=C1C=CC=O
|
Cc1nscc1C=CC=O
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 153.206
| 41.949
| 1.66362
| 3
| 0
| 17
| 29.96
|
NN(C=C)C(=S)NCC=C
|
C=CCNC(=S)N(N)C=C
| false
|
CCCCC(C)C(C)CC
| 157.242
| 47.0211
| 0.3661
| 2
| 2
| 21
| 41.29
|
|
CC(=O)CC1=CC=C(N)S1
|
CC(=O)Cc1ccc(N)s1
| false
|
CC(C)CC1CCC(C)C1
|
c1ccsc1
| 155.222
| 43.1164
| 1.4618
| 3
| 1
| 19
| 43.09
|
CN(N=C)C(=S)NCC=O
|
C=NN(C)C(=S)NCC=O
| false
|
CCCCC(C)C(C)CC
| 159.214
| 43.9767
| -0.3928
| 3
| 1
| 19
| 44.7
|
|
NC(=N)C1CS(=O)(=O)CO1
|
N=C(N)C1CS(=O)(=O)CO1
| false
|
CC(C)C1CCC(C)(C)C1
|
O=S1(=O)CCOC1
| 164.186
| 35.4409
| -1.30653
| 4
| 2
| 18
| 93.24
|
NC(C=C)C1=COC=C1Cl
|
C=CC(N)c1cocc1Cl
| false
|
CCC(C)C1CCCC1C
|
c1ccoc1
| 157.6
| 40.8434
| 2.1188
| 2
| 1
| 18
| 39.16
|
ON=CCC1=COC=C1Cl
|
ON=CCc1cocc1Cl
| false
|
CCCCC1CCCC1C
|
c1ccoc1
| 159.572
| 37.7005
| 1.9355
| 3
| 1
| 16
| 45.73
|
CCC1=COS(=O)(=O)OC1
|
CCC1=COS(=O)(=O)OC1
| true
|
CCC1CCC(C)(C)CC1
|
O=S1(=O)OC=CCO1
| 164.182
| 34.3308
| 0.5719
| 4
| 0
| 18
| 52.6
|
C=CC1=C2N=CSN2N=C1
|
C=Cc1cnn2scnc12
| false
|
CCC1CCC2CCCC12
|
c1cc2ncsn2n1
| 151.194
| 40.955
| 1.4338
| 4
| 0
| 15
| 30.19
|
CN1C(CN)=CC(Cl)=C1O
|
Cn1c(CN)cc(Cl)c1O
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 160.604
| 39.9792
| 0.8428
| 3
| 2
| 19
| 51.18
|
CNC1CNC2=CSN=C12
|
CNC1CNc2csnc21
| false
|
CCC1CCC2CCCC12
|
c1snc2c1NCC2
| 155.226
| 42.4044
| 0.8291
| 4
| 2
| 19
| 36.95
|
CC1=CSN=C1CC(O)=O
|
Cc1csnc1CC(=O)O
| false
|
CC(C)CC1CCCC1C
|
c1cnsc1
| 157.194
| 38.1908
| 1.07862
| 3
| 1
| 17
| 50.19
|
ON=C1CNCCS1(=O)=O
|
O=S1(=O)CCNCC1=NO
| false
|
CCC1CCCCC1(C)C
|
N=C1CNCCS1(=O)=O
| 164.186
| 35.878
| -1.2079
| 5
| 2
| 18
| 78.76
|
O=C1SN(C=CC#C)C=N1
|
C#CC=Cn1cnc(=O)s1
| false
|
CCCCC1CCC(C)C1
|
O=c1nc[nH]s1
| 152.178
| 40.537
| 0.4087
| 4
| 0
| 14
| 34.89
|
CS(=O)(=O)C1CC1(O)C#N
|
CS(=O)(=O)C1CC1(O)C#N
| true
|
CCC1(C)CC1C(C)(C)C
|
C1CC1
| 161.182
| 33.8116
| -0.94202
| 4
| 1
| 17
| 78.16
|
CC1NCC2OC1S2(=O)=O
|
CC1NCC2OC1S2(=O)=O
| true
|
CC1CCC2CC1C2(C)C
|
O=S1(=O)C2CNCC1O2
| 163.198
| 35.0455
| -0.9247
| 4
| 1
| 19
| 55.4
|
CNC(=S)N1NCCC1=C
|
C=C1CCNN1C(=S)NC
| false
|
CCC(C)C1CCCC1C
|
C=C1CCNN1
| 157.242
| 45.2564
| 0.2147
| 2
| 2
| 21
| 27.3
|
CC1=C2COC2=C(S1)C=C
|
C=Cc1sc(C)c2c1OC2
| false
|
CCC1CC(C)C2CCC12
|
c1scc2c1CO2
| 152.218
| 43.479
| 2.59192
| 2
| 0
| 18
| 9.23
|
C=C1CC2=CSN=C2CO1
|
C=C1Cc2csnc2CO1
| false
|
CC1CCC2CCCC2C1
|
C=C1Cc2csnc2CO1
| 153.206
| 39.747
| 1.7295
| 3
| 0
| 17
| 22.12
|
NN1C(=C)CNCS1(=O)=O
|
C=C1CNCS(=O)(=O)N1N
| false
|
CC1CCCC(C)(C)C1C
|
C=C1CNCS(=O)(=O)N1
| 163.202
| 36.9559
| -1.4337
| 4
| 2
| 19
| 75.43
|
O=S(=O)(C#C)C#CC1CO1
|
C#CS(=O)(=O)C#CC1CO1
| false
|
CCC(C)(C)CCC1CC1
|
C1CO1
| 156.162
| 35.2688
| -0.6484
| 3
| 0
| 14
| 46.67
|
OC=C1OCC2=C1SC=C2
|
OC=C1OCc2ccsc21
| false
|
CCC1CCC2CCCC12
|
C=C1OCc2ccsc21
| 154.19
| 39.7138
| 2.1347
| 3
| 1
| 16
| 29.46
|
S=C1NCCC=C(N1)C#N
|
N#CC1=CCCNC(=S)N1
| false
|
CCC1CCCCC(C)C1
|
S=C1NC=CCCN1
| 153.21
| 42.0494
| 0.26168
| 2
| 2
| 17
| 47.85
|
O=CC12CC(CC1)S2(=O)=O
|
O=CC12CCC(C1)S2(=O)=O
| false
|
CCC12CCC(C1)C2(C)C
|
O=S1(=O)C2CCC1C2
| 160.194
| 35.3538
| -0.095
| 3
| 0
| 18
| 51.21
|
NC1=CSC2=C1CC(=N)N2
|
N=C1Cc2c(N)csc2N1
| false
|
CC1CC2CCC(C)C2C1
|
N=C1Cc2ccsc2N1
| 153.21
| 43.7848
| 1.27557
| 3
| 3
| 17
| 61.9
|
CNC1C2NC(=S)N(C)C12
|
CNC1C2NC(=S)N(C)C12
| true
|
CCC1C2CC(C)C(C)C12
|
S=C1NC2CC2N1
| 157.242
| 43.9204
| -0.8549
| 2
| 2
| 21
| 27.3
|
CS(=O)(=O)C1=CC(O)C=C1
|
CS(=O)(=O)C1=CC(O)C=C1
| true
|
CC1CCC(C(C)(C)C)C1
|
C1=CCC=C1
| 160.194
| 38.0736
| -0.1544
| 3
| 1
| 18
| 54.37
|
CC1=CS(=O)(=O)C(=N)N=C1
|
CC1=CS(=O)(=O)C(=N)N=C1
| true
|
CC1CCC(C)C(C)(C)C1
|
N=C1N=CC=CS1(=O)=O
| 158.182
| 38.8955
| 0.32417
| 3
| 1
| 16
| 70.35
|
CC12CC(C1)S(=O)(=O)C2=C
|
C=C1C2(C)CC(C2)S1(=O)=O
| false
|
CC1C2(C)CC(C2)C1(C)C
|
C=C1C2CC(C2)S1(=O)=O
| 158.222
| 39.1888
| 1.0972
| 2
| 0
| 20
| 34.14
|
CC#CC(N)C1=CN=CS1
|
CC#CC(N)c1cncs1
| false
|
CCCC(C)C1CCCC1
|
c1cscn1
| 152.222
| 42.4924
| 1.1662
| 3
| 1
| 18
| 38.91
|
CN=C1SNC2=C1C(O)C2
|
CN=c1s[nH]c2c1C(O)C2
| false
|
CCC1CCC2CC(C)C12
|
N=c1s[nH]c2c1CC2
| 156.21
| 38.8205
| 0.1962
| 3
| 2
| 18
| 48.38
|
CCC1=C(Cl)C(=O)C=CN1
|
CCc1[nH]ccc(=O)c1Cl
| false
|
CCC1CCCC(C)C1C
|
O=c1cc[nH]cc1
| 157.6
| 41.4507
| 1.5907
| 1
| 1
| 18
| 32.86
|
CC1C(N)C1C1=CN=NS1
|
CC1C(N)C1c1cnns1
| false
|
CC1C(C)C1C1CCCC1
|
c1nnsc1C1CC1
| 155.226
| 39.7894
| 0.5987
| 4
| 1
| 19
| 51.8
|
NC(=S)NC1=CCCCC1
|
NC(=S)NC1=CCCCC1
| true
|
CC(C)CC1CCCCC1
|
C1=CCCCC1
| 156.254
| 46.4721
| 1.2775
| 1
| 2
| 22
| 38.05
|
CN(C)C1=NSC=C1CO
|
CN(C)c1nscc1CO
| false
|
CCC1CCCC1C(C)C
|
c1cnsc1
| 158.226
| 42.3638
| 0.7014
| 4
| 1
| 20
| 36.36
|
CC=CC1(O)CS(=O)(=O)C1
|
CC=CC1(O)CS(=O)(=O)C1
| true
|
CCCC1(C)CC(C)(C)C1
|
O=S1(=O)CCC1
| 162.21
| 38.4176
| -0.278
| 3
| 1
| 20
| 54.37
|
NC1C2CC3=CSN=C3C12
|
NC1C2Cc3csnc3C12
| false
|
CC1C2CC3CCCC3C12
|
c1snc2c1CC1CC21
| 152.222
| 40.0244
| 0.7399
| 3
| 1
| 18
| 38.91
|
CCC(=C)C1=CC(Cl)=CS1
|
C=C(CC)c1cc(Cl)cs1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 172.68
| 48.654
| 3.8247
| 1
| 0
| 19
| 0
|
CC1=C2CCCN=C2SN1
|
CC1=C2CCCN=C2SN1
| true
|
CC1CCC2CCCCC12
|
C1=C2CCCN=C2SN1
| 154.238
| 44.9627
| 1.7041
| 3
| 1
| 20
| 24.39
|
C=CCC=CC1=NN=NS1
|
C=CCC=Cc1nnns1
| false
|
CCCCCC1CCCC1
|
c1nnns1
| 153.21
| 41.552
| 1.5224
| 4
| 0
| 17
| 38.67
|
CNC(C)C1=CC(C)=NS1
|
CNC(C)c1cc(C)ns1
| false
|
CCC(C)C1CCC(C)C1
|
c1cnsc1
| 156.254
| 44.3257
| 1.73192
| 3
| 1
| 22
| 24.92
|
N=C1CCCNS(=O)(=O)N1
|
N=C1CCCNS(=O)(=O)N1
| true
|
CC1CCCCC(C)(C)C1
|
N=C1CCCNS(=O)(=O)N1
| 163.202
| 37.0189
| -0.81853
| 3
| 3
| 19
| 82.05
|
CC1=NSC=C1N(O)C=N
|
Cc1nscc1N(O)C=N
| false
|
CCC(C)C1CCCC1C
|
c1cnsc1
| 157.198
| 39.9002
| 1.25419
| 4
| 2
| 17
| 60.21
|
O=S1(=O)OC2CCCNC12
|
O=S1(=O)OC2CCCNC21
| false
|
CC1(C)CC2CCCCC21
|
O=S1(=O)OC2CCCNC21
| 163.198
| 34.8175
| -0.5755
| 4
| 1
| 19
| 55.4
|
COC1=C2C(=O)NC2=CS1
|
COc1scc2c1C(=O)N2
| false
|
CCC1CCC2CC(C)C12
|
O=C1Nc2cscc21
| 155.178
| 38.8242
| 1.3224
| 3
| 1
| 15
| 38.33
|
CC(CC1=CSN=N1)C=C
|
C=CC(C)Cc1csnn1
| false
|
CCC(C)CC1CCCC1
|
c1csnn1
| 154.238
| 42.974
| 1.9027
| 3
| 0
| 20
| 25.78
|
O=C1CNC(=S)N2CC2C1
|
O=C1CNC(=S)N2CC2C1
| true
|
CC1CCC(C)C2CC2C1
|
O=C1CNC(=S)N2CC2C1
| 156.21
| 40.7187
| -0.4821
| 2
| 1
| 18
| 32.11
|
C1CC(CN1)C1=CSN=N1
|
c1snnc1C1CCNC1
| false
|
C1CCC(C2CCCC2)C1
|
c1snnc1C1CCNC1
| 155.226
| 40.1367
| 0.615
| 4
| 1
| 19
| 37.81
|
OC1=CN=C(S1)C1CCN1
|
Oc1cnc(C2CCN2)s1
| false
|
CC1CCC(C2CCC2)C1
|
c1csc(C2CCN2)n1
| 156.21
| 39.1395
| 0.8831
| 4
| 2
| 18
| 45.15
|
COC1=CC(CCN)=NS1
|
COc1cc(CCN)ns1
| false
|
CCCC1CCC(CC)C1
|
c1cnsc1
| 158.226
| 41.4244
| 0.6529
| 4
| 1
| 20
| 48.14
|
O=C1CCS(=O)(=O)C=NN1
|
O=C1CCS(=O)(=O)C=NN1
| true
|
CC1CCCC(C)(C)CC1
|
O=C1CCS(=O)(=O)C=NN1
| 162.17
| 35.0385
| -1.1356
| 4
| 1
| 16
| 75.6
|
CC1=CC2=CSC(=N)N2C1
|
CC1=Cc2csc(=N)n2C1
| false
|
CC1CC2CCC(C)C2C1
|
N=c1scc2n1CC=C2
| 152.222
| 41.8147
| 1.44597
| 3
| 1
| 18
| 28.78
|
CCS(=O)(=O)C1CCC1C
|
CCS(=O)(=O)C1CCC1C
| true
|
CCC(C)(C)C1CCC1C
|
C1CCC1
| 162.254
| 41.6468
| 1.2196
| 2
| 0
| 24
| 34.14
|
CCNC(N)=CS(O)(=O)=O
|
CCNC(N)=CS(=O)(=O)O
| false
|
CCCC(C)CC(C)(C)C
| 166.202
| 37.4957
| -0.7587
| 4
| 3
| 20
| 92.42
|
|
ClC1=CN=CN=C1CC#C
|
C#CCc1ncncc1Cl
| false
|
CCCC1CCCCC1C
|
c1cncnc1
| 152.584
| 39.579
| 1.3057
| 2
| 0
| 15
| 25.78
|
CCN=C(NC(N)=S)C=O
|
CCN=C(C=O)NC(N)=S
| false
|
CCCC(CC)CC(C)C
| 159.214
| 43.9611
| -0.5631
| 3
| 2
| 19
| 67.48
|
|
CC1=C(CC=C)C(Cl)=CN1
|
C=CCc1c(Cl)c[nH]c1C
| false
|
CCCC1C(C)CCC1C
|
c1cc[nH]c1
| 155.628
| 44.4407
| 2.70502
| 0
| 1
| 20
| 15.79
|
CC1(CO)CN1S(C)(=O)=O
|
CC1(CO)CN1S(C)(=O)=O
| true
|
CCC1(C)CC1C(C)(C)C
|
C1CN1
| 165.214
| 37.0406
| -0.9874
| 3
| 1
| 21
| 57.38
|
CC1=C(N)C(Cl)=C(CN)N1
|
Cc1[nH]c(CN)c(Cl)c1N
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 159.62
| 42.8435
| 1.01742
| 2
| 3
| 20
| 67.83
|
CC1=C(Cl)C=NN1C=NO
|
Cc1c(Cl)cnn1C=NO
| false
|
CCCC1CCC(C)C1C
|
c1cn[nH]c1
| 159.576
| 37.6505
| 1.11052
| 4
| 1
| 16
| 50.41
|
NC1=CC(Cl)=C(O)N1C=N
|
N=Cn1c(N)cc(Cl)c1O
| false
|
CCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 159.576
| 39.7009
| 0.88447
| 4
| 3
| 16
| 75.03
|
CC12CN1C(=S)NCCC2
|
CC12CCCNC(=S)N1C2
| false
|
CC1CCCCC2(C)CC12
|
S=C1NCCCC2CN12
| 156.254
| 44.9457
| 0.729
| 1
| 1
| 22
| 15.04
|
NS(=O)(=O)C=C1COC=C1
|
NS(=O)(=O)C=C1C=COC1
| false
|
CC(C)(C)CC1CCCC1
|
C=C1C=COC1
| 161.182
| 36.2822
| -0.2973
| 3
| 1
| 17
| 69.39
|
CCC=CC(=C)NC(N)=S
|
C=C(C=CCC)NC(N)=S
| false
|
CCCCC(C)CC(C)C
| 156.254
| 48.4921
| 1.2995
| 1
| 2
| 22
| 38.05
|
|
NN=CC1CC2=CSC=C12
|
NN=CC1Cc2cscc21
| false
|
CCCC1CC2CCCC12
|
c1scc2c1CC2
| 152.222
| 43.4434
| 1.3323
| 3
| 1
| 18
| 38.38
|
C1ONC2=NSC=C2C=C1
|
C1=Cc2csnc2NOC1
| false
|
C1CCC2CCCC2CC1
|
C1=Cc2csnc2NOC1
| 154.194
| 40.7227
| 1.5134
| 4
| 1
| 16
| 34.15
|
CCN(C)NS(=O)(=O)C=C
|
C=CS(=O)(=O)NN(C)CC
| false
|
CCC(C)CC(C)(C)CC
| 164.23
| 40.5565
| -0.084
| 3
| 1
| 22
| 49.41
|
|
CC=CC(=C)C1=CSC=N1
|
C=C(C=CC)c1cscn1
| false
|
CCCC(C)C1CCCC1
|
c1cscn1
| 151.234
| 45.962
| 2.7324
| 2
| 0
| 19
| 12.89
|
CC1=CC(C=CO)=C(C)S1
|
Cc1cc(C=CO)c(C)s1
| false
|
CCCC1CC(C)CC1C
|
c1ccsc1
| 154.234
| 45.4558
| 2.89364
| 2
| 1
| 20
| 20.23
|
CCOC=CC1=CSC=N1
|
CCOC=Cc1cscn1
| false
|
CCCCCC1CCCC1
|
c1cscn1
| 155.222
| 42.774
| 2.1503
| 3
| 0
| 19
| 22.12
|
CCC=CC1=NSC(O)=C1
|
CCC=Cc1cc(O)sn1
| false
|
CCCCC1CCC(C)C1
|
c1cnsc1
| 155.222
| 43.1038
| 2.2719
| 3
| 1
| 19
| 33.12
|
O=S1(=O)OC=COCC=C1
|
O=S1(=O)C=CCOC=CO1
| false
|
CC1(C)CCCCCCC1
|
O=S1(=O)C=CCOC=CO1
| 162.166
| 34.2368
| 0.3479
| 4
| 0
| 16
| 52.6
|
NNS(=O)(=O)COCC=C
|
C=CCOCS(=O)(=O)NN
| false
|
CCCCCC(C)(C)CC
| 166.202
| 37.2589
| -1.0604
| 4
| 2
| 20
| 81.42
|
|
CC(C)=CC1=CSC(N)=N1
|
CC(C)=Cc1csc(N)n1
| false
|
CC(C)CC1CCC(C)C1
|
c1cscn1
| 154.238
| 45.8514
| 2.1485
| 3
| 1
| 20
| 38.91
|
CC(N)C1(C)CN1C(N)=S
|
CC(N)C1(C)CN1C(N)=S
| true
|
CC(C)C1CC1(C)C(C)C
|
C1CN1
| 159.258
| 45.5458
| -0.3485
| 2
| 2
| 23
| 55.05
|
CC(=O)OC1=C(C)C=NS1
|
CC(=O)Oc1sncc1C
| false
|
CC(C)CC1CCCC1C
|
c1cnsc1
| 157.194
| 38.16
| 1.37682
| 4
| 0
| 17
| 39.19
|
N=CNC1=CSC(C=O)=C1
|
N=CNc1csc(C=O)c1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 154.194
| 42.1129
| 1.57957
| 3
| 2
| 16
| 52.95
|
C=C1CCNC(=N)S1(=O)=O
|
C=C1CCNC(=N)S1(=O)=O
| true
|
CC1CCCC(C)C1(C)C
|
C=C1CCNC(=N)S1(=O)=O
| 160.198
| 38.4062
| -0.15703
| 3
| 2
| 18
| 70.02
|
O=C1NC(CCC#N)=CS1
|
N#CCCc1csc(=O)[nH]1
| false
|
CCCCC1CCC(C)C1
|
O=c1[nH]ccs1
| 154.194
| 38.8737
| 0.89258
| 3
| 1
| 16
| 56.65
|
CC(C)OC1=NSC(O)=C1
|
CC(C)Oc1cc(O)sn1
| false
|
CC(C)CC1CCC(C)C1
|
c1cnsc1
| 159.21
| 39.5428
| 1.6359
| 4
| 1
| 19
| 42.35
|
CC1=NC=C(CNC=O)S1
|
Cc1ncc(CNC=O)s1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 156.21
| 39.7547
| 0.69752
| 3
| 1
| 18
| 41.99
|
NCC=CNC(=S)N1CC1
|
NCC=CNC(=S)N1CC1
| true
|
CCCCCC(C)C1CC1
|
C1CN1
| 157.242
| 45.5011
| -0.3511
| 2
| 2
| 21
| 41.06
|
CCON1C=CCNC1=S
|
CCON1C=CCNC1=S
| true
|
CCCC1CCCCC1C
|
S=C1NC=CCN1
| 158.226
| 43.2057
| 0.6417
| 2
| 1
| 20
| 24.5
|
NC1=C2N=CC(=C)C2=CS1
|
C=C1C=Nc2c1csc2N
| false
|
CC1CCC2C(C)CCC12
|
C=C1C=Nc2cscc21
| 150.206
| 45.9174
| 2.0594
| 3
| 1
| 16
| 38.38
|
CN(C)C=NS(=O)(=O)CO
|
CN(C)C=NS(=O)(=O)CO
| true
|
CCC(C)(C)CCC(C)C
| 166.202
| 38.1846
| -1.1441
| 3
| 1
| 20
| 69.97
|
|
C=C1CC=NN=CS1(=O)=O
|
C=C1CC=NN=CS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
C=C1CC=NN=CS1(=O)=O
| 158.182
| 39.6608
| 0.3327
| 4
| 0
| 16
| 58.86
|
C=CC1=NOC2=C1SN=C2
|
C=Cc1noc2cnsc12
| false
|
CCC1CCC2CCCC12
|
c1nsc2cnoc12
| 152.178
| 39.772
| 1.9273
| 4
| 0
| 14
| 38.92
|
CC1CC1CC1=CSN=C1
|
CC1CC1Cc1cnsc1
| false
|
CC1CC1CC1CCCC1
|
c1nscc1CC1CC1
| 153.25
| 43.089
| 2.3416
| 2
| 0
| 21
| 12.89
|
O=CCCN1SC(=O)C=C1
|
O=CCCn1ccc(=O)s1
| false
|
CCCCC1CCC(C)C1
|
O=c1cc[nH]s1
| 157.194
| 39.26
| 0.4988
| 4
| 0
| 17
| 39.07
|
O=S1(=O)COC=CCNN1
|
O=S1(=O)COC=CCNN1
| true
|
CC1(C)CCCCCCC1
|
O=S1(=O)COC=CCNN1
| 164.186
| 35.1502
| -1.0882
| 4
| 2
| 18
| 67.43
|
CC1=C2N(SC=C2Cl)N=C1
|
Cc1cnn2scc(Cl)c12
| false
|
CC1CCC2CCC(C)C12
|
c1cc2ccsn2n1
| 172.64
| 42.816
| 2.35762
| 3
| 0
| 15
| 17.3
|
CC(=C)C(C)(N)S(O)(=O)=O
|
C=C(C)C(C)(N)S(=O)(=O)O
| false
|
CC(C)C(C)(C)C(C)(C)C
| 165.214
| 38.955
| 0.1252
| 3
| 2
| 21
| 80.39
|
|
CC1=C(Cl)C(=N)N=CN1O
|
Cc1c(Cl)c(=N)ncn1O
| false
|
CC1CCC(C)C(C)C1C
|
N=c1cc[nH]cn1
| 159.576
| 35.0132
| 0.56169
| 4
| 2
| 16
| 61.9
|
CC(C)C1(C)CCS1(=O)=O
|
CC(C)C1(C)CCS1(=O)=O
| true
|
CC(C)C1(C)CCC1(C)C
|
O=S1(=O)CCC1
| 162.254
| 41.6468
| 1.2196
| 2
| 0
| 24
| 34.14
|
CNC1=CN(O)C(S1)=NC
|
CN=c1sc(NC)cn1O
| false
|
CCC1CC(C)C(CC)C1
|
N=c1[nH]ccs1
| 159.214
| 40.5272
| 0.3591
| 5
| 2
| 19
| 49.55
|
C=NNC1COS(=O)(=O)C1
|
C=NNC1COS(=O)(=O)C1
| true
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)CCCO1
| 164.186
| 36.2115
| -1.0798
| 5
| 1
| 18
| 67.76
|
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