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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1=C(SN=C1)C(=C)C=C
|
C=CC(=C)c1sncc1O
| false
|
CCC(C)C1CCCC1C
|
c1cnsc1
| 153.206
| 43.0098
| 2.0479
| 3
| 1
| 17
| 33.12
|
CCN1C=C(OC)SC1=O
|
CCn1cc(OC)sc1=O
| false
|
CCC1CC(C)C(CC)C1
|
O=c1[nH]ccs1
| 159.21
| 40.805
| 0.9383
| 4
| 0
| 19
| 31.23
|
C=C1CC=COS(=O)(=O)O1
|
C=C1CC=COS(=O)(=O)O1
| true
|
CC1CCCCC(C)(C)C1
|
C=C1CC=COS(=O)(=O)O1
| 162.166
| 33.9868
| 0.6955
| 4
| 0
| 16
| 52.6
|
CC1(C=O)C2CNC(=S)N12
|
CC1(C=O)C2CNC(=S)N21
| false
|
CCC1(C)C2CCC(C)C21
|
S=C1NCC2CN12
| 156.21
| 40.6967
| -0.4837
| 2
| 1
| 18
| 32.11
|
CCC1=C(NC(=N)S1)C#N
|
CCc1sc(=N)[nH]c1C#N
| false
|
CCC1CC(C)CC1CC
|
N=c1[nH]ccs1
| 153.21
| 38.6174
| 0.98975
| 3
| 2
| 17
| 63.43
|
CON1C(C)(C)CS1(=O)=O
|
CON1C(C)(C)CS1(=O)=O
| true
|
CCC1C(C)(C)CC1(C)C
|
O=S1(=O)CCN1
| 165.214
| 36.7138
| -0.0282
| 3
| 0
| 21
| 46.61
|
O=CNC(=S)NC1CNC1
|
O=CNC(=S)NC1CNC1
| true
|
CCCC(C)CC1CCC1
|
C1CNC1
| 159.214
| 41.5911
| -1.4213
| 3
| 3
| 19
| 53.16
|
CCC1C2C=CC1S2(=O)=O
|
CCC1C2C=CC1S2(=O)=O
| true
|
CCC1C2CCC1C2(C)C
|
O=S1(=O)C2C=CC1C2
| 158.222
| 39.4168
| 0.748
| 2
| 0
| 20
| 34.14
|
CC=C(C#C)S(=O)(=O)C=C
|
C#CC(=CC)S(=O)(=O)C=C
| false
|
CCC(CC)C(C)(C)CC
| 156.206
| 41.7068
| 1.0817
| 2
| 0
| 18
| 34.14
|
|
CN1CC2C(O)CN2C1=S
|
CN1CC2C(O)CN2C1=S
| true
|
CC1CC2C(C)CC2C1C
|
S=C1NCC2CCN12
| 158.226
| 41.7288
| -0.7382
| 2
| 1
| 20
| 26.71
|
CNC=C1NS(=O)(=O)N=C1
|
CNC=C1C=NS(=O)(=O)N1
| false
|
CCCC1CCC(C)(C)C1
|
C=C1C=NS(=O)(=O)N1
| 161.186
| 37.6902
| -1.034
| 3
| 2
| 17
| 70.56
|
NCC1(N)CC2=CSN=C12
|
NCC1(N)Cc2csnc21
| false
|
CCC1(C)CC2CCCC21
|
c1snc2c1CC2
| 155.226
| 40.7378
| -0.1881
| 4
| 2
| 19
| 64.93
|
O=CC1=CNNC(=S)NC1
|
O=CC1=CNNC(=S)NC1
| true
|
CCC1CCCC(C)CC1
|
S=C1NCC=CNN1
| 157.198
| 41.0191
| -0.9485
| 3
| 3
| 17
| 53.16
|
NS(=O)(=O)C#CCON=C
|
C=NOCC#CS(N)(=O)=O
| false
|
CCCCCCC(C)(C)C
| 162.17
| 36.3842
| -1.132
| 4
| 1
| 16
| 81.75
|
|
C#CC1=C2N=COC2=NS1
|
C#Cc1snc2ocnc12
| false
|
CCC1CCC2CCCC12
|
c1nc2csnc2o1
| 150.162
| 37.616
| 1.2656
| 4
| 0
| 12
| 38.92
|
CC1=CNS(=O)(=O)CC1N
|
CC1=CNS(=O)(=O)CC1N
| true
|
CC1CCC(C)(C)CC1C
|
O=S1(=O)CCC=CN1
| 162.214
| 38.6549
| -0.8495
| 3
| 2
| 20
| 72.19
|
CC(CO)C1=NSN=C1C
|
Cc1nsnc1C(C)CO
| false
|
CCC(C)C1CCCC1C
|
c1cnsn1
| 158.226
| 40.1468
| 0.94232
| 4
| 1
| 20
| 46.01
|
ONC(=O)CC1=CC=CS1
|
O=C(Cc1cccs1)NO
| false
|
CCC(C)CC1CCCC1
|
c1ccsc1
| 157.194
| 37.9522
| 0.796
| 3
| 2
| 17
| 49.33
|
CC(OC1=CC=CS1)=NN
|
CC(=NN)Oc1cccs1
| false
|
CCC(C)CC1CCCC1
|
c1ccsc1
| 156.21
| 42.2434
| 1.419
| 4
| 1
| 18
| 47.61
|
O=NC1=C2C=NSC2=CN1
|
O=Nc1[nH]cc2sncc12
| false
|
CCC1CCC2CCCC12
|
c1nsc2c[nH]cc12
| 153.166
| 39.4257
| 2.0223
| 4
| 1
| 13
| 58.11
|
NCC(O)C1=CC(Cl)=CO1
|
NCC(O)c1cc(Cl)co1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccoc1
| 161.588
| 37.7322
| 0.9251
| 3
| 2
| 18
| 59.39
|
CC1COC2=C1NC=C2Cl
|
CC1COc2c(Cl)c[nH]c21
| false
|
CC1CCC2C(C)CCC12
|
c1cc2c([nH]1)CCO2
| 157.6
| 39.7127
| 2.164
| 1
| 1
| 18
| 25.02
|
NN1C2C=CC=C2NC1=S
|
NN1C(=S)NC2=CC=CC21
| false
|
CC1CC2CCCC2C1C
|
S=C1NC2=CC=CC2N1
| 153.21
| 42.7711
| -0.1275
| 2
| 2
| 17
| 41.29
|
O=C1CC2=C(SC=C12)C#N
|
N#Cc1scc2c1CC2=O
| false
|
CCC1CCC2C(C)CC12
|
O=C1Cc2cscc21
| 149.174
| 37.0685
| 1.35858
| 3
| 0
| 13
| 40.86
|
O=C1SN=C2C3CC3NN12
|
O=c1snc2n1NC1CC21
| false
|
CC1CCC2C1CC1CC12
|
O=c1snc2n1NC1CC21
| 155.182
| 36.8807
| -0.2822
| 5
| 1
| 15
| 46.92
|
CCNN1C=C(C)SC1=N
|
CCNn1cc(C)sc1=N
| false
|
CCCC1CC(C)CC1C
|
N=c1[nH]ccs1
| 157.242
| 42.8024
| 0.90089
| 4
| 2
| 21
| 40.81
|
C=CC1CC1C1=CN=CS1
|
C=CC1CC1c1cncs1
| false
|
CCC1CC1C1CCCC1
|
c1ncc(C2CC2)s1
| 151.234
| 43.159
| 2.4326
| 2
| 0
| 19
| 12.89
|
CC(C)=CC1=NC(C)=CS1
|
CC(C)=Cc1nc(C)cs1
| false
|
CC(C)CC1CCC(C)C1
|
c1cscn1
| 153.25
| 46.176
| 2.87472
| 2
| 0
| 21
| 12.89
|
NC(C=C)C1=C(O)SC=C1
|
C=CC(N)c1ccsc1O
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 155.222
| 43.1092
| 1.6395
| 3
| 2
| 19
| 46.25
|
C(C1CNC1)C1=NC=CS1
|
c1csc(CC2CNC2)n1
| false
|
C1CCC(CC2CCC2)C1
|
c1csc(CC2CNC2)n1
| 154.238
| 42.1777
| 0.905
| 3
| 1
| 20
| 24.92
|
CC1CCC=CN1C(N)=S
|
CC1CCC=CN1C(N)=S
| true
|
CC(C)C1CCCCC1C
|
C1=CNCCC1
| 156.254
| 46.4604
| 1.228
| 1
| 1
| 22
| 29.26
|
OC1=CC2=C(CCCO2)S1
|
Oc1cc2c(s1)CCCO2
| false
|
CC1CC2CCCCC2C1
|
c1cc2c(s1)CCCO2
| 156.206
| 39.7998
| 1.7787
| 3
| 1
| 18
| 29.46
|
CCC(O)CS(=O)(=O)CC
|
CCC(O)CS(=O)(=O)CC
| true
|
CCC(C)CC(C)(C)CC
| 166.242
| 40.6256
| 0.192
| 3
| 1
| 24
| 54.37
|
|
CC=C(C(C)=O)S(C)(=O)=O
|
CC=C(C(C)=O)S(C)(=O)=O
| true
|
CCC(C(C)C)C(C)(C)C
| 162.21
| 39.2818
| 0.5238
| 3
| 0
| 20
| 51.21
|
|
CCC1=CC(COC)=CS1
|
CCc1cc(COC)cs1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 156.25
| 44.41
| 2.4569
| 2
| 0
| 22
| 9.23
|
CCC1=CC=CC(Cl)=C1N
|
CCc1cccc(Cl)c1N
| false
|
CCC1CCCC(C)C1C
|
c1ccccc1
| 155.628
| 45.2424
| 2.4846
| 1
| 1
| 20
| 26.02
|
CC1OC(=C)C=CS1(=O)=O
|
C=C1C=CS(=O)(=O)C(C)O1
| false
|
CC1CCC(C)(C)C(C)C1
|
C=C1C=CS(=O)(=O)CO1
| 160.194
| 37.7468
| 0.8048
| 3
| 0
| 18
| 43.37
|
O=CC1CN2C1=CSC2=O
|
O=CC1Cn2c1csc2=O
| false
|
CCC1CC2C(C)CCC12
|
O=c1scc2n1CC2
| 155.178
| 37.384
| 0.2059
| 4
| 0
| 15
| 39.07
|
CC1=CC2=C(C1)SC(=N)N2
|
CC1=Cc2[nH]c(=N)sc2C1
| false
|
CC1CC2CC(C)CC2C1
|
N=c1[nH]c2c(s1)CC=C2
| 152.222
| 41.8794
| 1.51507
| 2
| 2
| 18
| 39.64
|
CCC1NS(=O)(=O)NC1C
|
CCC1NS(=O)(=O)NC1C
| true
|
CCC1CC(C)(C)CC1C
|
O=S1(=O)NCCN1
| 164.23
| 38.7322
| -0.4089
| 2
| 2
| 22
| 58.2
|
C=NNS(=O)(=O)C#CC#C
|
C#CC#CS(=O)(=O)NN=C
| false
|
CCCCC(C)(C)CCC
| 156.166
| 38.2135
| -0.8845
| 3
| 1
| 14
| 58.53
|
|
CN1C=CC2=C1NC=C2Cl
|
Cn1ccc2c(Cl)c[nH]c21
| false
|
CC1CCC2C(C)CCC12
|
c1cc2cc[nH]c2[nH]1
| 154.6
| 42.2797
| 2.1598
| 1
| 1
| 17
| 20.72
|
COCOCS(=O)(=O)C=C
|
C=CS(=O)(=O)COCOC
| false
|
CCCCCC(C)(C)CC
| 166.198
| 36.9448
| 0.1227
| 4
| 0
| 20
| 52.6
|
|
CN1CC2CCCN2C1=S
|
CN1CC2CCCN2C1=S
| true
|
CC1CC2CCCC2C1C
|
S=C1NCC2CCCN12
| 156.254
| 44.956
| 0.6811
| 1
| 0
| 22
| 6.48
|
CC(=O)CS(=O)(=O)NC=N
|
CC(=O)CS(=O)(=O)NC=N
| true
|
CCCC(C)(C)CC(C)C
| 164.186
| 36.3872
| -0.89813
| 4
| 2
| 18
| 87.09
|
|
CC1NCC1S(=O)(=O)C#N
|
CC1NCC1S(=O)(=O)C#N
| true
|
CCC(C)(C)C1CCC1C
|
C1CNC1
| 160.198
| 35.7855
| -0.75742
| 4
| 1
| 18
| 69.96
|
CN(CS(N)(=O)=O)C(C)=N
|
CC(=N)N(C)CS(N)(=O)=O
| false
|
CC(C)C(C)CC(C)(C)C
| 165.218
| 39.1379
| -0.83863
| 3
| 2
| 21
| 87.25
|
|
C=C1CNCC(=C)S1(=O)=O
|
C=C1CNCC(=C)S1(=O)=O
| true
|
CC1CCCC(C)C1(C)C
|
C=C1CNCC(=C)S1(=O)=O
| 159.21
| 40.0695
| 0.0318
| 3
| 1
| 19
| 46.17
|
CC1NS(=O)(=O)C2CC12N
|
CC1NS(=O)(=O)C2CC12N
| true
|
CC1CC(C)(C)C2CC12C
|
O=S1(=O)NCC2CC21
| 162.214
| 36.8409
| -1.2223
| 3
| 2
| 20
| 72.19
|
CN=C1NC(C#N)=C(C)S1
|
CN=c1[nH]c(C#N)c(C)s1
| false
|
CCC1CC(C)C(CC)C1
|
N=c1[nH]ccs1
| 153.21
| 39.6087
| 0.7868
| 3
| 1
| 17
| 51.94
|
CC1=NSC=C1NC(N)=O
|
Cc1nscc1NC(N)=O
| false
|
CC(C)CC1CCCC1C
|
c1cnsc1
| 157.198
| 40.0571
| 0.94212
| 3
| 2
| 17
| 68.01
|
CC(O)C(O)S(=O)(=O)C=C
|
C=CS(=O)(=O)C(O)C(C)O
| false
|
CCC(C)(C)C(C)C(C)C
| 166.198
| 36.8044
| -0.7561
| 4
| 2
| 20
| 74.6
|
|
NC1=NC(=NS1)C(=C)CO
|
C=C(CO)c1nsc(N)n1
| false
|
CCC(C)C1CCC(C)C1
|
c1ncsn1
| 157.198
| 40.4412
| 0.1258
| 5
| 2
| 17
| 72.03
|
COC(=O)S(=O)(=O)CC#C
|
C#CCS(=O)(=O)C(=O)OC
| false
|
CCCC(C)(C)C(C)CC
| 162.166
| 35.0248
| -0.1992
| 4
| 0
| 16
| 60.44
|
|
CC1=CC=CC1S(O)(=O)=O
|
CC1=CC=CC1S(=O)(=O)O
| false
|
CC1CCCC1C(C)(C)C
|
C1=CCC=C1
| 160.194
| 38.2336
| 0.7589
| 2
| 1
| 18
| 54.37
|
CC1=C(N)SC(CC#N)=C1
|
Cc1cc(CC#N)sc1N
| false
|
CCCC1CC(C)C(C)C1
|
c1ccsc1
| 152.222
| 42.7854
| 1.7048
| 3
| 1
| 18
| 49.81
|
CC1COC2=NSC=C2N1
|
CC1COc2nscc2N1
| false
|
CC1CCC2CCCC2C1
|
c1snc2c1NCCO2
| 156.21
| 40.6937
| 1.3359
| 4
| 1
| 18
| 34.15
|
CC1=CC=C(O1)S(N)(=O)=O
|
Cc1ccc(S(N)(=O)=O)o1
| false
|
CC1CCC(C(C)(C)C)C1
|
c1ccoc1
| 161.182
| 34.8182
| 0.23542
| 3
| 1
| 17
| 73.3
|
NC1C=CC2=C1NC(=O)S2
|
NC1C=Cc2sc(=O)[nH]c21
| false
|
CC1CC2CCC(C)C2C1
|
O=c1[nH]c2c(s1)C=CC2
| 154.194
| 40.9021
| 0.463
| 3
| 2
| 16
| 58.88
|
CCNC1=CN(N)C=C1Cl
|
CCNc1cn(N)cc1Cl
| false
|
CCCC1CC(C)CC1C
|
c1cc[nH]c1
| 159.62
| 43.7561
| 1.2871
| 3
| 2
| 20
| 42.98
|
NC1=C(C=CS1)C1CCN1
|
Nc1sccc1C1CCN1
| false
|
CC1CCCC1C1CCC1
|
c1cc(C2CCN2)cs1
| 154.238
| 44.0921
| 1.3647
| 3
| 2
| 20
| 38.05
|
NNC(=N)C1=CSC(O)=C1
|
N=C(NN)c1csc(O)c1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 157.198
| 40.1356
| 0.24237
| 4
| 4
| 17
| 82.13
|
CC1COC(O1)S(C)(=O)=O
|
CC1COC(S(C)(=O)=O)O1
| false
|
CC1CCC(C(C)(C)C)C1
|
C1COCO1
| 166.198
| 35.1308
| -0.2501
| 4
| 0
| 20
| 52.6
|
CCON=C1C=CSN1N
|
CCON=c1ccsn1N
| false
|
CCCCC1CCCC1C
|
N=c1ccs[nH]1
| 159.214
| 39.6484
| 0.1156
| 5
| 1
| 19
| 52.54
|
CONS(=O)(=O)C(=C)CN
|
C=C(CN)S(=O)(=O)NOC
| false
|
CCCC(C)(C)C(C)CC
| 166.202
| 37.2589
| -1.0604
| 4
| 2
| 20
| 81.42
|
|
ClC1=COC=C1CC1CC1
|
Clc1cocc1CC1CC1
| false
|
CC1CCCC1CC1CC1
|
c1cc(CC2CC2)co1
| 156.612
| 40.146
| 2.8855
| 1
| 0
| 19
| 13.14
|
O=S1(=O)NN=CC(O1)C#C
|
C#CC1C=NNS(=O)(=O)O1
| false
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)NN=CCO1
| 160.154
| 34.2535
| -1.1614
| 4
| 1
| 14
| 67.76
|
CCOCCC1=NSN=N1
|
CCOCCc1nnsn1
| false
|
CCCCCC1CCCC1
|
c1nnsn1
| 159.214
| 37.901
| 0.5121
| 5
| 0
| 19
| 47.9
|
CCN(O)S(=O)(=O)N1CC1
|
CCN(O)S(=O)(=O)N1CC1
| true
|
CCC(C)C(C)(C)C1CC1
|
C1CN1
| 166.202
| 34.6593
| -0.7421
| 3
| 1
| 20
| 60.62
|
ONS(=O)(=O)CC1CCC1
|
O=S(=O)(CC1CCC1)NO
| false
|
CCC(C)(C)CC1CCC1
|
C1CCC1
| 165.214
| 36.05
| 0.0951
| 3
| 2
| 21
| 66.4
|
O=C1CCS(=O)(=O)C11CN1
|
O=C1CCS(=O)(=O)C12CN2
| false
|
CC1CCC(C)(C)C12CC2
|
O=C1CCS(=O)(=O)C12CN2
| 161.182
| 34.1445
| -1.3265
| 4
| 1
| 17
| 73.15
|
CCN(C=N)C1=NC=CS1
|
CCN(C=N)c1nccs1
| false
|
CCC(CC)C1CCCC1
|
c1cscn1
| 155.226
| 43.9177
| 1.57647
| 3
| 1
| 19
| 39.98
|
CNCC1=C(O)SC(=N)N1
|
CNCc1[nH]c(=N)sc1O
| false
|
CCCC1CC(C)CC1C
|
N=c1[nH]ccs1
| 159.214
| 38.9529
| -0.01933
| 4
| 4
| 19
| 71.9
|
COC1=C(SC=N1)C(C)=O
|
COc1ncsc1C(C)=O
| false
|
CCC1CCCC1C(C)C
|
c1cscn1
| 157.194
| 38.6705
| 1.3543
| 4
| 0
| 17
| 39.19
|
CN(C(C)=O)C1=NSC=C1
|
CC(=O)N(C)c1ccsn1
| false
|
CC(C)C(C)C1CCCC1
|
c1cnsc1
| 156.21
| 41.198
| 1.1258
| 3
| 0
| 18
| 33.2
|
CC#CC1=C(O)SC=C1Cl
|
CC#Cc1c(Cl)csc1O
| false
|
CCCC1C(C)CCC1C
|
c1ccsc1
| 172.636
| 43.5458
| 2.4785
| 2
| 1
| 15
| 20.23
|
OCC1CN2N=CC(Cl)=C12
|
OCC1Cn2ncc(Cl)c21
| false
|
CCC1CC2CCC(C)C12
|
c1cc2n(n1)CC2
| 158.588
| 37.0638
| 0.626
| 3
| 1
| 17
| 38.05
|
NC1CC2=C(C=C1)N=CS2
|
NC1C=Cc2ncsc2C1
| false
|
CC1CCC2CCCC2C1
|
C1=Cc2ncsc2CC1
| 152.222
| 42.8274
| 1.0397
| 3
| 1
| 18
| 38.91
|
CCC1=C(N=CS1)C(O)=O
|
CCc1scnc1C(=O)O
| false
|
CCC1CCCC1C(C)C
|
c1cscn1
| 157.194
| 38.4513
| 1.4037
| 3
| 1
| 17
| 50.19
|
N#CC1=CC=C(S1)C1CC1
|
N#Cc1ccc(C2CC2)s1
| false
|
CCC1CCC(C2CC2)C1
|
c1csc(C2CC2)c1
| 149.218
| 41.009
| 2.49718
| 2
| 0
| 17
| 23.79
|
CCOC1=CSC(N)=C1O
|
CCOc1csc(N)c1O
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 159.21
| 41.5652
| 1.4346
| 4
| 2
| 19
| 55.48
|
CNCC=CC1=NSC=C1
|
CNCC=Cc1ccsn1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 154.238
| 45.0747
| 1.3757
| 3
| 1
| 20
| 24.92
|
NC(=S)NCC1NCC1=O
|
NC(=S)NCC1NCC1=O
| true
|
CC(C)CCC1CCC1C
|
O=C1CNC1
| 159.214
| 41.5858
| -1.6395
| 3
| 3
| 19
| 67.15
|
NCC1=C(N)SC=C1C=C
|
C=Cc1csc(N)c1CN
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 154.238
| 46.7138
| 1.432
| 3
| 2
| 20
| 52.04
|
CC=CC1=CC=C(S1)C=C
|
C=Cc1ccc(C=CC)s1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 150.246
| 49.118
| 3.4242
| 1
| 0
| 20
| 0
|
CN(C)C(=S)N1CC(N)C1
|
CN(C)C(=S)N1CC(N)C1
| true
|
CC1CC(C(C)C(C)C)C1
|
C1CNC1
| 159.258
| 45.8334
| -0.5242
| 2
| 1
| 23
| 32.5
|
NC1=C(Cl)C(=O)N=CN=C1
|
Nc1cncnc(=O)c1Cl
| false
|
CC1CCCCC(C)C1C
|
O=c1cccncn1
| 157.56
| 37.7244
| 0.0724
| 4
| 1
| 14
| 68.87
|
CCS(=O)(=O)C#CC(C)=O
|
CCS(=O)(=O)C#CC(C)=O
| true
|
CCC(C)(C)CCC(C)C
| 160.194
| 37.9178
| -0.029
| 3
| 0
| 18
| 51.21
|
|
S=C1NCC2(CC#C)CN12
|
C#CCC12CNC(=S)N1C2
| false
|
CCCC12CCC(C)C1C2
|
S=C1NCC2CN12
| 152.222
| 43.4877
| -0.0478
| 1
| 1
| 18
| 15.04
|
O=S1(=O)CC2CC2C=NO1
|
O=S1(=O)CC2CC2C=NO1
| true
|
CC1(C)CCCC2CC2C1
|
O=S1(=O)CC2CC2C=NO1
| 161.182
| 34.9608
| -0.0317
| 4
| 0
| 17
| 55.73
|
NC1=C(N)C(CCO)=CS1
|
Nc1scc(CCO)c1N
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 158.226
| 43.9336
| 0.4473
| 4
| 3
| 20
| 72.27
|
N=CN1CC2=C(O1)N=CS2
|
N=CN1Cc2scnc2O1
| false
|
CCC1CC2CCCC2C1
|
c1nc2c(s1)CNO2
| 155.182
| 37.0687
| 0.85957
| 4
| 1
| 15
| 49.21
|
NC1=C2SC=C(O)N2N=C1
|
Nc1cnn2c(O)csc12
| false
|
CC1CCC2C(C)CCC12
|
c1cc2sccn2n1
| 155.182
| 39.1462
| 0.6836
| 5
| 2
| 15
| 63.55
|
COC1=C2CNC2=C(C)S1
|
COc1sc(C)c2c1CN2
| false
|
CCC1CC(C)C2CCC12
|
c1scc2c1CN2
| 155.222
| 42.9347
| 1.99062
| 3
| 1
| 19
| 21.26
|
CC=CC1CS(=O)(=O)N1O
|
CC=CC1CS(=O)(=O)N1O
| true
|
CCCC1CC(C)(C)C1C
|
O=S1(=O)CCN1
| 163.198
| 36.0143
| -0.0343
| 3
| 1
| 19
| 57.61
|
O=C1NSC2=C1CC1CN21
|
O=c1[nH]sc2c1CC1CN21
| false
|
CC1CCC2C1CC1CC12
|
O=c1[nH]sc2c1CC1CN21
| 154.194
| 39.7777
| 0.1811
| 3
| 1
| 16
| 35.87
|
CNC(C)C1=CSC=C1N
|
CNC(C)c1cscc1N
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 156.254
| 46.2061
| 1.6107
| 3
| 2
| 22
| 38.05
|
OC1CC1C1=C(O)SN=C1
|
Oc1sncc1C1CC1O
| false
|
CC1CCCC1C1CC1C
|
c1nscc1C1CC1
| 157.194
| 37.1436
| 0.6969
| 4
| 2
| 17
| 53.35
|
CC(O)C(C)N(N)C(N)=S
|
CC(O)C(C)N(N)C(N)=S
| true
|
CC(C)C(C)C(C)C(C)C
| 163.246
| 43.9546
| -0.825
| 3
| 3
| 23
| 75.51
|
|
CCNC(=S)N(C)N1CC1
|
CCNC(=S)N(C)N1CC1
| true
|
CCCC(C)C(C)C1CC1
|
C1CN1
| 159.258
| 45.6107
| 0.0432
| 2
| 1
| 23
| 18.28
|
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