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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CN=C1NC(C)=C(S1)N=O
|
CN=c1[nH]c(C)c(N=O)s1
| false
|
CCC1CC(C)C(CC)C1
|
N=c1[nH]ccs1
| 157.198
| 40.3487
| 1.31302
| 4
| 1
| 17
| 57.58
|
O=S1(=O)OCC2=COCC12
|
O=S1(=O)OCC2=COCC21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)OCC2=COCC21
| 162.166
| 32.6948
| -0.3709
| 4
| 0
| 16
| 52.6
|
O=CS(=O)(=O)C1=CC=CC1
|
O=CS(=O)(=O)C1=CC=CC1
| true
|
CCC(C)(C)C1CCCC1
|
C1=CCC=C1
| 158.178
| 37.5103
| 0.4352
| 3
| 0
| 16
| 51.21
|
CN(C)C1=NSC(=N1)C#N
|
CN(C)c1nsc(C#N)n1
| false
|
CCC1CCC(C(C)C)C1
|
c1ncsn1
| 154.198
| 38.951
| 0.47578
| 5
| 0
| 16
| 52.81
|
CC(=C)S(=O)(=O)CC1CC1
|
C=C(C)S(=O)(=O)CC1CC1
| false
|
CC(C)C(C)(C)CC1CC1
|
C1CC1
| 160.238
| 41.3248
| 1.3448
| 2
| 0
| 22
| 34.14
|
C=C1NC(=S)NC2CC1C2
|
C=C1NC(=S)NC2CC1C2
| true
|
CC1CC2CC(C2)C(C)C1
|
C=C1NC(=S)NC2CC1C2
| 154.238
| 44.5214
| 0.7564
| 1
| 2
| 20
| 24.06
|
OC12CC1NC(=S)NCC2
|
OC12CCNC(=S)NC1C2
| false
|
CC1CCCC2(C)CC2C1
|
S=C1NCCC2CC2N1
| 158.226
| 41.7082
| -0.6424
| 2
| 3
| 20
| 44.29
|
CS(=O)(=O)CN1CC1C=C
|
C=CC1CN1CS(C)(=O)=O
| false
|
CCC1CC1CC(C)(C)C
|
C1CN1
| 161.226
| 40.4018
| -0.1413
| 3
| 0
| 21
| 37.15
|
CC1COCC2=NSC=C12
|
CC1COCc2nscc21
| false
|
CC1CCCC2CCCC12
|
c1snc2c1CCOC2
| 155.222
| 40.185
| 1.7768
| 3
| 0
| 19
| 22.12
|
ON1CC(N2CC2)S1(=O)=O
|
O=S1(=O)C(N2CC2)CN1O
| false
|
CC1CC(C2CC2)C1(C)C
|
O=S1(=O)NCC1N1CC1
| 164.186
| 32.7733
| -1.3373
| 4
| 1
| 18
| 60.62
|
CC1CC2=NSN(O)C2=N1
|
CC1CC2=NSN(O)C2=N1
| true
|
CC1CC2CCC(C)C2C1
|
C1CC2=NSNC2=N1
| 157.198
| 40.1655
| 0.8861
| 5
| 1
| 17
| 48.19
|
CS(=O)(=O)C=C(N)C1CN1
|
CS(=O)(=O)C=C(N)C1CN1
| true
|
CC(CC(C)(C)C)C1CC1
|
C1CN1
| 162.214
| 38.9049
| -1.1971
| 4
| 2
| 20
| 82.1
|
COC1=CC=C(Cl)C=C1C
|
COc1ccc(Cl)cc1C
| false
|
CCC1CCC(C)CC1C
|
c1ccccc1
| 156.612
| 42.741
| 2.65702
| 1
| 0
| 19
| 9.23
|
CC1=NOCC1NC(N)=S
|
CC1=NOCC1NC(N)=S
| true
|
CC(C)CC1CCCC1C
|
C1=NOCC1
| 159.214
| 42.7701
| -0.4057
| 3
| 2
| 19
| 59.64
|
CC1=NN(C=C1Cl)C(N)=O
|
Cc1nn(C(N)=O)cc1Cl
| false
|
CC(C)C1CC(C)C(C)C1
|
c1cn[nH]c1
| 159.576
| 36.9554
| 0.77172
| 3
| 1
| 16
| 60.91
|
CNCC1(CO1)S(C)(=O)=O
|
CNCC1(S(C)(=O)=O)CO1
| false
|
CCCC1(C(C)(C)C)CC1
|
C1CO1
| 165.214
| 37.4535
| -1.0231
| 4
| 1
| 21
| 58.7
|
CC1(C)CCC2=C1N=CS2
|
CC1(C)CCc2scnc21
| false
|
CC1(C)CCC2CCCC21
|
c1nc2c(s1)CCC2
| 153.25
| 43.461
| 2.3669
| 2
| 0
| 21
| 12.89
|
O=S1(=O)OCCNC11CC1
|
O=S1(=O)OCCNC12CC2
| false
|
CC1(C)CCCCC12CC2
|
O=S1(=O)OCCNC12CC2
| 163.198
| 34.8395
| -0.5739
| 4
| 1
| 19
| 55.4
|
CC(N)CS(=O)(=O)NC=O
|
CC(N)CS(=O)(=O)NC=O
| true
|
CCCC(C)(C)CC(C)C
| 166.202
| 36.6359
| -1.5906
| 4
| 2
| 20
| 89.26
|
|
C=CC1CNNS(=O)(=O)C1
|
C=CC1CNNS(=O)(=O)C1
| true
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)CCCNN1
| 162.214
| 38.6122
| -0.7738
| 3
| 2
| 20
| 58.2
|
OC1CC2=NSN=C2C=C1
|
OC1C=Cc2nsnc2C1
| false
|
CC1CCC2CCCC2C1
|
C1=Cc2nsnc2CC1
| 154.194
| 38.6538
| 0.4683
| 4
| 1
| 16
| 46.01
|
NC=CC(=O)C1=CSC=N1
|
NC=CC(=O)c1cscn1
| false
|
CCCC(C)C1CCCC1
|
c1cscn1
| 154.194
| 39.7719
| 0.7982
| 4
| 1
| 16
| 55.98
|
C=CC(C=C)C1=NSN=C1
|
C=CC(C=C)c1cnsn1
| false
|
CCC(CC)C1CCCC1
|
c1cnsn1
| 152.222
| 43.044
| 1.9937
| 3
| 0
| 18
| 25.78
|
O=S1(=O)NCC2=CC=NN12
|
O=S1(=O)NCc2ccnn21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)NCc2ccnn21
| 159.17
| 33.3845
| -0.9208
| 4
| 1
| 15
| 63.99
|
CON=CC1=CC(O)=CS1
|
CON=Cc1cc(O)cs1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 157.194
| 40.5868
| 1.434
| 4
| 1
| 17
| 41.82
|
O=S1(=O)CC=NNC1C#C
|
C#CC1NN=CCS1(=O)=O
| false
|
CCC1CCCCC1(C)C
|
O=S1(=O)CC=NNC1
| 158.182
| 38.0355
| -1.0505
| 4
| 1
| 16
| 58.53
|
ON1CC2CCC2NC1=S
|
ON1CC2CCC2NC1=S
| true
|
CC1CC2CCC2CC1C
|
S=C1NCC2CCC2N1
| 158.226
| 40.7382
| 0.3443
| 2
| 2
| 20
| 35.5
|
CN1C(=O)SC2=C1C=CC2
|
Cn1c2c(sc1=O)CC=C2
| false
|
CC1CC2CCCC2C1C
|
O=c1[nH]c2c(s1)CC=C2
| 153.206
| 42.298
| 1.0161
| 3
| 0
| 17
| 22
|
S=C1NCCCCCNN1
|
S=C1NCCCCCNN1
| true
|
CC1CCCCCCCC1
|
S=C1NCCCCCNN1
| 159.258
| 45.5901
| 0.139
| 2
| 3
| 23
| 36.09
|
O=S1(=O)C=CC2=C1N=CN2
|
O=S1(=O)C=Cc2[nH]cnc21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)C=Cc2[nH]cnc21
| 156.166
| 34.8075
| 0.1677
| 3
| 1
| 14
| 62.82
|
CC=CCNCS(C)(=O)=O
|
CC=CCNCS(C)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 163.242
| 42.5275
| 0.1542
| 3
| 1
| 23
| 46.17
|
|
O=C1C2(CC2)CNS1(=O)=O
|
O=C1C2(CC2)CNS1(=O)=O
| true
|
CC1C(C)(C)CCC12CC2
|
O=C1C2(CC2)CNS1(=O)=O
| 161.182
| 33.5965
| -0.7738
| 3
| 1
| 17
| 63.24
|
C=CC1=NSC2=C1CC=C2
|
C=Cc1nsc2c1CC=C2
| false
|
CCC1CCC2CCCC12
|
C1=Cc2sncc2C1
| 149.218
| 44.943
| 2.3554
| 2
| 0
| 17
| 12.89
|
CNCC1=C(SN=C1)C#C
|
C#Cc1sncc1CNC
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 152.222
| 42.8127
| 0.8438
| 3
| 1
| 18
| 24.92
|
COC(=O)C1=NC=C(C)S1
|
COC(=O)c1ncc(C)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 157.194
| 38.1905
| 1.23812
| 4
| 0
| 17
| 39.19
|
NC1=CS(=O)(=O)OC1C=C
|
C=CC1OS(=O)(=O)C=C1N
| false
|
CCC1CC(C)(C)CC1C
|
O=S1(=O)C=CCO1
| 161.182
| 36.2602
| -0.2989
| 4
| 1
| 17
| 69.39
|
CCNCC1=NNSC1=O
|
CCNCc1n[nH]sc1=O
| false
|
CCCCC1CCCC1C
|
O=c1cn[nH]s1
| 159.214
| 40.1154
| -0.0591
| 4
| 2
| 19
| 57.78
|
NC1CCOC2=C1C=CS2
|
NC1CCOc2sccc21
| false
|
CC1CCCC2CCCC12
|
c1cc2c(s1)OCCC2
| 155.222
| 41.3594
| 1.5304
| 3
| 1
| 19
| 35.25
|
CC1C2CN2C2=C1N=CS2
|
CC1c2ncsc2N2CC12
| false
|
CC1C2CCCC2C2CC12
|
c1nc2c(s1)N1CC1C2
| 152.222
| 41.663
| 1.4488
| 3
| 0
| 18
| 15.9
|
CC1OC1C1=CNSC1=O
|
CC1OC1c1c[nH]sc1=O
| false
|
CC1CCCC1C1CC1C
|
O=c1s[nH]cc1C1CO1
| 157.194
| 38.2277
| 0.8962
| 3
| 1
| 17
| 45.39
|
CN=C1NC(=CS1)C(C)=C
|
C=C(C)c1csc(=NC)[nH]1
| false
|
CCC1CCC(C(C)C)C1
|
N=c1[nH]ccs1
| 154.238
| 44.8647
| 1.6398
| 2
| 1
| 20
| 28.15
|
CC(N)C1=C2COC2=CS1
|
CC(N)c1scc2c1CO2
| false
|
CC(C)C1CCC2CCC21
|
c1scc2c1CO2
| 155.222
| 41.2534
| 1.6602
| 3
| 1
| 19
| 35.25
|
C=C1CC2CC2NS1(=O)=O
|
C=C1CC2CC2NS1(=O)=O
| true
|
CC1CC2CC2CC1(C)C
|
C=C1CC2CC2NS1(=O)=O
| 159.21
| 37.7075
| 0.2117
| 2
| 1
| 19
| 46.17
|
CC1=C(CN)OC(O)=C1Cl
|
Cc1c(CN)oc(O)c1Cl
| false
|
CCC1CC(C)C(C)C1C
|
c1ccoc1
| 161.588
| 38.0112
| 1.40572
| 3
| 2
| 18
| 59.39
|
NC1=CN2SNC(=O)C2=C1
|
Nc1cc2c(=O)[nH]sn2c1
| false
|
CC1CC2CCC(C)C2C1
|
O=c1[nH]sn2cccc12
| 155.182
| 40.3071
| 0.2713
| 4
| 2
| 15
| 63.29
|
OCC1CNC2=C1C=CS2
|
OCC1CNc2sccc21
| false
|
CCC1CCC2CCCC12
|
c1cc2c(s1)NCC2
| 155.222
| 42.6355
| 1.2495
| 3
| 2
| 19
| 32.26
|
CS(=O)(=O)C1=NCCCN1
|
CS(=O)(=O)C1=NCCCN1
| true
|
CC(C)(C)C1CCCCC1
|
C1=NCCCN1
| 162.214
| 39.7655
| -0.6197
| 4
| 1
| 20
| 58.53
|
CN1C(C=C)C1S(O)(=O)=O
|
C=CC1C(S(=O)(=O)O)N1C
| false
|
CCC1C(C)C1C(C)(C)C
|
C1CN1
| 163.198
| 37.0846
| -0.2997
| 3
| 1
| 19
| 57.38
|
CC1=C(C#N)C(Cl)=C(O)N1
|
Cc1[nH]c(O)c(Cl)c1C#N
| false
|
CCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 156.572
| 36.9195
| 1.5538
| 2
| 2
| 15
| 59.81
|
CC1C2C=CS(=O)(=O)C12O
|
CC1C2C=CS(=O)(=O)C12O
| true
|
CC1C2CCC(C)(C)C12C
|
O=S1(=O)C=CC2CC21
| 160.194
| 35.6636
| -0.117
| 3
| 1
| 18
| 54.37
|
CC1=CS(=O)(=O)NC(=O)C1
|
CC1=CS(=O)(=O)NC(=O)C1
| true
|
CC1CC(C)CC(C)(C)C1
|
O=C1CC=CS(=O)(=O)N1
| 161.182
| 35.4365
| -0.2601
| 3
| 1
| 17
| 63.24
|
S=C1NC=CCC2(CC2)N1
|
S=C1NC=CCC2(CC2)N1
| true
|
CC1CCCCC2(CC2)C1
|
S=C1NC=CCC2(CC2)N1
| 154.238
| 44.5914
| 0.9005
| 1
| 2
| 20
| 24.06
|
CC(O)C(=O)CS(C)(=O)=O
|
CC(O)C(=O)CS(C)(=O)=O
| true
|
CC(C)C(C)CC(C)(C)C
| 166.198
| 36.3986
| -1.0191
| 4
| 1
| 20
| 71.44
|
|
CC=C1CC(=O)S(=O)(=O)N1
|
CC=C1CC(=O)S(=O)(=O)N1
| true
|
CCC1CC(C)C(C)(C)C1
|
C=C1CC(=O)S(=O)(=O)N1
| 161.182
| 35.4365
| -0.2601
| 3
| 1
| 17
| 63.24
|
OC1=C2C(OC2=CS1)C=C
|
C=CC1Oc2csc(O)c21
| false
|
CCC1CC2CCC(C)C12
|
c1scc2c1CO2
| 154.19
| 39.5498
| 2.0732
| 3
| 1
| 16
| 29.46
|
NS(=O)(=O)C=CC(=O)C=C
|
C=CC(=O)C=CS(N)(=O)=O
| false
|
CCC(C)CCC(C)(C)C
| 161.182
| 37.4512
| -0.4563
| 3
| 1
| 17
| 77.23
|
|
N=CN1CS(=O)(=O)CC1=N
|
N=CN1CS(=O)(=O)CC1=N
| true
|
CCC1CC(C)(C)CC1C
|
N=C1CS(=O)(=O)CN1
| 161.186
| 37.0032
| -0.74136
| 4
| 2
| 17
| 85.08
|
CC1=CC(=N)N=NC=C1Cl
|
Cc1cc(=N)nncc1Cl
| false
|
CC1CCCC(C)C(C)C1
|
N=c1ccccnn1
| 155.588
| 37.6337
| 0.91789
| 3
| 1
| 16
| 49.63
|
CC1=C(CC2CC2)SC=N1
|
Cc1ncsc1CC1CC1
| false
|
CC1CCCC1CC1CC1
|
c1ncc(CC2CC2)s1
| 153.25
| 43.279
| 2.40402
| 2
| 0
| 21
| 12.89
|
ClC1=CNC(=C1)C1CCO1
|
Clc1c[nH]c(C2CCO2)c1
| false
|
CC1CCC(C2CCC2)C1
|
c1c[nH]c(C2CCO2)c1
| 157.6
| 39.1127
| 2.1295
| 1
| 1
| 18
| 25.02
|
CC1=C(N2CC2)C(N)=NS1
|
Cc1snc(N)c1N1CC1
| false
|
CC1CCC(C)C1C1CC1
|
c1nscc1N1CC1
| 155.226
| 43.4764
| 0.85372
| 4
| 1
| 19
| 41.92
|
NCC1CC(=O)NC(=S)N1
|
NCC1CC(=O)NC(=S)N1
| true
|
CCC1CC(C)CC(C)C1
|
O=C1CCNC(=S)N1
| 159.214
| 41.3358
| -1.2919
| 3
| 3
| 19
| 67.15
|
CC(O)(C1CN1)S(C)(=O)=O
|
CC(O)(C1CN1)S(C)(=O)=O
| true
|
CC(C)(C)C(C)(C)C1CC1
|
C1CN1
| 165.214
| 37.2583
| -1.2887
| 4
| 2
| 21
| 76.31
|
CC1=CSC2=C1N=CNN2
|
Cc1csc2c1N=CNN2
| false
|
CC1CCC2CCCCC12
|
C1=Nc2ccsc2NN1
| 153.21
| 43.9664
| 1.64642
| 4
| 2
| 17
| 36.42
|
COC1=CC2=NSC=C2C1
|
COC1=Cc2nscc2C1
| false
|
CCC1CC2CCCC2C1
|
C1=Cc2nscc2C1
| 153.206
| 40.804
| 1.6865
| 3
| 0
| 17
| 22.12
|
CCN1C(C)(C)CS1(=O)=O
|
CCN1C(C)(C)CS1(=O)=O
| true
|
CCC1C(C)(C)CC1(C)C
|
O=S1(=O)CCN1
| 163.242
| 40.2458
| 0.4303
| 2
| 0
| 23
| 37.38
|
CNCC1=C(O)C(Cl)=CS1
|
CNCc1scc(Cl)c1O
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 177.656
| 43.7575
| 1.8265
| 3
| 2
| 18
| 32.26
|
CN(C(N)=S)C1=NCC=C1
|
CN(C(N)=S)C1=NCC=C1
| true
|
CC(C)C(C)C1CCCC1
|
C1=CCN=C1
| 155.226
| 45.9904
| 0.1301
| 2
| 1
| 19
| 41.62
|
ON=C1N=CC2=NSC=C12
|
ON=C1N=Cc2nscc21
| false
|
CCC1CCC2CCCC12
|
N=C1N=Cc2nscc21
| 153.166
| 38.0315
| 0.7114
| 4
| 1
| 13
| 57.84
|
CON1C2CC2CS1(=O)=O
|
CON1C2CC2CS1(=O)=O
| true
|
CCC1C2CC2CC1(C)C
|
O=S1(=O)CC2CC2N1
| 163.198
| 34.5298
| -0.4183
| 3
| 0
| 19
| 46.61
|
CNC(=S)N(N)C(C)C#C
|
C#CC(C)N(N)C(=S)NC
| false
|
CCC(C)C(C)C(C)CC
| 157.242
| 45.9791
| -0.3119
| 2
| 2
| 21
| 41.29
|
|
CC(C#N)C1CS(=O)(=O)C1
|
CC(C#N)C1CS(=O)(=O)C1
| true
|
CCC(C)C1CC(C)(C)C1
|
O=S1(=O)CCC1
| 159.21
| 36.9208
| 0.19068
| 3
| 0
| 19
| 57.93
|
CNS(=O)(=O)C(=C)C(N)=O
|
C=C(C(N)=O)S(=O)(=O)NC
| false
|
CCC(C)(C)C(C)C(C)C
| 164.186
| 36.3139
| -1.4654
| 3
| 2
| 18
| 89.26
|
|
CN1CCOS(=O)(=O)C1=N
|
CN1CCOS(=O)(=O)C1=N
| true
|
CC1CCCC(C)(C)C1C
|
N=C1NCCOS1(=O)=O
| 164.186
| 35.2285
| -0.78703
| 4
| 1
| 18
| 70.46
|
ClC1=CN=CC2=NSC=C12
|
Clc1cncc2nscc12
| false
|
CC1CCCC2CCCC12
|
c1cc2csnc2cn1
| 170.624
| 42.425
| 2.3447
| 3
| 0
| 13
| 25.78
|
O=S1(=O)C2CC3C2C=CC13
|
O=S1(=O)C2C=CC3C2CC31
| false
|
CC1(C)C2CCC3C2CC31
|
O=S1(=O)C2C=CC3C2CC31
| 156.206
| 37.2328
| 0.3579
| 2
| 0
| 18
| 34.14
|
COCC1=C(C)NC(=N)S1
|
COCc1sc(=N)[nH]c1C
| false
|
CCCC1CC(C)CC1C
|
N=c1[nH]ccs1
| 158.226
| 39.9744
| 1.01049
| 3
| 2
| 20
| 48.87
|
CS(=O)(=O)NC1C(N)C1O
|
CS(=O)(=O)NC1C(N)C1O
| true
|
CC1C(C)C1CC(C)(C)C
|
C1CC1
| 166.202
| 35.7497
| -2.394
| 4
| 3
| 20
| 92.42
|
OCC1CCC2=C1N=CS2
|
OCC1CCc2scnc21
| false
|
CCC1CCC2CCCC12
|
c1nc2c(s1)CCC2
| 155.222
| 40.2618
| 1.1652
| 3
| 1
| 19
| 33.12
|
N=C1SNC2=C1C(=O)NC2
|
N=c1s[nH]c2c1C(=O)NC2
| false
|
CC1CCC2CCC(C)C12
|
N=c1s[nH]c2c1C(=O)NC2
| 155.182
| 35.6946
| -0.20093
| 3
| 3
| 15
| 68.74
|
O=S1(=O)OCC2=C1OCC2
|
O=S1(=O)OCC2=C1OCC2
| true
|
CC1(C)CCC2CCCC21
|
O=S1(=O)OCC2=C1OCC2
| 162.166
| 32.4668
| -0.0217
| 4
| 0
| 16
| 52.6
|
CC(=O)C1=CSN=C1C#C
|
C#Cc1nscc1C(C)=O
| false
|
CCC1CCCC1C(C)C
|
c1cnsc1
| 151.19
| 40.0535
| 1.327
| 3
| 0
| 15
| 29.96
|
CC(=C)OS(=O)(=O)C=NN
|
C=C(C)OS(=O)(=O)C=NN
| false
|
CCCC(C)(C)CC(C)C
| 164.186
| 37.4982
| -0.2316
| 5
| 1
| 18
| 81.75
|
|
C=CS(=O)(=O)OC=CC#N
|
C=CS(=O)(=O)OC=CC#N
| true
|
CCCCCC(C)(C)CC
| 159.166
| 34.9548
| 0.51358
| 4
| 0
| 15
| 67.16
|
|
COC1=CCCCS1(=O)=O
|
COC1=CCCCS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)C=CCCC1
| 162.21
| 38.1128
| 0.6828
| 3
| 0
| 20
| 43.37
|
C=CC1OCC2=NSN=C12
|
C=CC1OCc2nsnc21
| false
|
CCC1CCC2CCCC12
|
C1OCc2nsnc21
| 154.194
| 37.636
| 1.2954
| 4
| 0
| 16
| 35.01
|
NC(=S)N1CCC=CC1=C
|
C=C1C=CCCN1C(N)=S
| false
|
CC(C)C1CCCCC1C
|
C=C1C=CCCN1
| 154.238
| 46.3884
| 1.0056
| 1
| 1
| 20
| 29.26
|
CC1=C(O)C=C(S1)C1CN1
|
Cc1sc(C2CN2)cc1O
| false
|
CC1CC(C2CC2)CC1C
|
c1csc(C2CN2)c1
| 155.222
| 41.4645
| 1.40642
| 3
| 2
| 19
| 42.17
|
CC(O)CNC1=NSC=N1
|
CC(O)CNc1ncsn1
| false
|
CC(C)CCC1CCCC1
|
c1ncsn1
| 159.214
| 40.0795
| 0.3308
| 5
| 2
| 19
| 58.04
|
N=CN1CCC2=CSC=C12
|
N=CN1CCc2cscc21
| false
|
CCC1CCC2CCCC12
|
c1scc2c1CCN2
| 152.222
| 44.1527
| 1.71767
| 2
| 1
| 18
| 27.09
|
C=CC1=CC2=C(SN=C2)S1
|
C=Cc1cc2cnsc2s1
| false
|
CCC1CC2CCCC2C1
|
c1cc2cnsc2s1
| 167.258
| 47.588
| 3.0008
| 3
| 0
| 15
| 12.89
|
NC1=C(Cl)C=NC=C1CO
|
Nc1c(Cl)cncc1CO
| false
|
CCC1CCCC(C)C1C
|
c1ccncc1
| 158.588
| 39.5822
| 0.8095
| 3
| 2
| 17
| 59.14
|
N=C1SC=C2N=CC=CN12
|
N=c1scc2ncccn12
| false
|
CC1CCC2CCCCC12
|
N=c1scc2ncccn12
| 151.194
| 38.9237
| 0.87527
| 4
| 1
| 15
| 41.15
|
CCN(C)S(=O)(=O)C(C)N
|
CCN(C)S(=O)(=O)C(C)N
| true
|
CCC(C)C(C)(C)C(C)C
| 166.246
| 40.8732
| -0.4274
| 3
| 1
| 24
| 63.4
|
|
CNC(=S)N1CC(CO)C1
|
CNC(=S)N1CC(CO)C1
| true
|
CCC1CC(C(C)CC)C1
|
C1CNC1
| 160.242
| 43.8065
| -0.5852
| 2
| 2
| 22
| 35.5
|
NN=CC1=CN=CC(Cl)=C1
|
NN=Cc1cncc(Cl)c1
| false
|
CCCC1CCCC(C)C1
|
c1ccncc1
| 155.588
| 41.0284
| 1.0276
| 3
| 1
| 16
| 51.27
|
O=S1(=O)C=CC2=CNC=C12
|
O=S1(=O)C=Cc2c[nH]cc21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)C=Cc2c[nH]cc21
| 155.178
| 37.0125
| 0.7727
| 2
| 1
| 15
| 49.93
|
NC1=CNC2=C1SC=C2O
|
Nc1c[nH]c2c(O)csc12
| false
|
CC1CCC2C(C)CCC12
|
c1cc2sccc2[nH]1
| 154.194
| 42.2529
| 1.5172
| 3
| 3
| 16
| 62.04
|
NC1=CC=C(S1)C=CC=O
|
Nc1ccc(C=CC=O)s1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 153.206
| 43.8294
| 1.5424
| 3
| 1
| 17
| 43.09
|
CN1C=CC=C1S(O)(=O)=O
|
Cn1cccc1S(=O)(=O)O
| false
|
CC1CCCC1C(C)(C)C
|
c1cc[nH]c1
| 161.182
| 35.2276
| 0.2718
| 3
| 1
| 17
| 59.3
|
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