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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
ClC1=CN(C=CC=C)N=C1
|
C=CC=Cn1cc(Cl)cn1
| false
|
CCCCC1CCC(C)C1
|
c1cn[nH]c1
| 154.6
| 42.764
| 2.1932
| 2
| 0
| 17
| 17.82
|
CNC(=S)NCC(=C)C=O
|
C=C(C=O)CNC(=S)NC
| false
|
CCC(C)CCC(C)CC
| 158.226
| 44.8644
| -0.1646
| 2
| 2
| 20
| 41.13
|
|
CC1N(CC=C1C)C(N)=S
|
CC1=CCN(C(N)=S)C1C
| false
|
CC(C)C1CCC(C)C1C
|
C1=CCNC1
| 156.254
| 46.7104
| 0.8804
| 1
| 1
| 22
| 29.26
|
CC1=NSC=C1C(=N)NO
|
Cc1nscc1C(=N)NO
| false
|
CCC(C)C1CCCC1C
|
c1cnsc1
| 157.198
| 38.6019
| 0.75569
| 4
| 3
| 17
| 69
|
NC(=S)N1NCC=CC1=C
|
C=C1C=CCNN1C(N)=S
| false
|
CC(C)C1CCCCC1C
|
C=C1C=CCNN1
| 155.226
| 44.9071
| 0.1201
| 2
| 2
| 19
| 41.29
|
COC1C(=C)OCS1(=O)=O
|
C=C1OCS(=O)(=O)C1OC
| false
|
CCC1C(C)CCC1(C)C
|
C=C1CS(=O)(=O)CO1
| 164.182
| 34.8088
| -0.1249
| 4
| 0
| 18
| 52.6
|
CNN1C=CCN(O)C1=S
|
CNN1C=CCN(O)C1=S
| true
|
CCC1CCCC(C)C1C
|
S=C1NC=CCN1
| 159.214
| 41.1292
| -0.0738
| 3
| 2
| 19
| 38.74
|
CC1NC1(CN)S(N)(=O)=O
|
CC1NC1(CN)S(N)(=O)=O
| true
|
CCC1(C(C)(C)C)CC1C
|
C1CN1
| 165.218
| 37.4903
| -2.0784
| 4
| 3
| 21
| 108.12
|
CCC1=C(C)C(C=O)=NS1
|
CCc1snc(C=O)c1C
| false
|
CCC1CCC(CC)C1C
|
c1cnsc1
| 155.222
| 41.6165
| 1.82642
| 3
| 0
| 19
| 29.96
|
CC(=C)N1N=CC(Cl)=C1C
|
C=C(C)n1ncc(Cl)c1C
| false
|
CC(C)C1CCC(C)C1C
|
c1cn[nH]c1
| 156.616
| 42.978
| 2.33552
| 2
| 0
| 19
| 17.82
|
CC1=CCC2=C1SC(=O)N2
|
CC1=CCc2[nH]c(=O)sc21
| false
|
CC1CC2CCC(C)C2C1
|
O=c1[nH]c2c(s1)C=CC2
| 153.206
| 42.2947
| 1.3958
| 2
| 1
| 17
| 32.86
|
O=S1(=O)CC2CC=NN2C1
|
O=S1(=O)CC2CC=NN2C1
| true
|
CC1(C)CC2CCCC2C1
|
O=S1(=O)CC2CC=NN2C1
| 160.198
| 37.3898
| -0.5676
| 4
| 0
| 18
| 49.74
|
CC1C=NN(C(N)=S)C1=C
|
C=C1C(C)C=NN1C(N)=S
| false
|
CC(C)C1CCC(C)C1C
|
C=C1CC=NN1
| 155.226
| 45.4204
| 0.6812
| 2
| 1
| 19
| 41.62
|
CC=NN1C=C(Cl)C=C1C
|
CC=Nn1cc(Cl)cc1C
| false
|
CCCC1CC(C)CC1C
|
c1cc[nH]c1
| 156.616
| 43.743
| 2.30372
| 2
| 0
| 19
| 17.29
|
NCC1=C(Cl)C(CO)=CO1
|
NCc1occ(CO)c1Cl
| false
|
CCC1CCC(CC)C1C
|
c1ccoc1
| 161.588
| 37.5322
| 0.884
| 3
| 2
| 18
| 59.39
|
CC12CN1CC1=NSN=C21
|
CC12CN1Cc1nsnc12
| false
|
CC12CC1CC1CCCC12
|
C1c2nsnc2C2CN12
| 153.21
| 37.671
| 0.5825
| 4
| 0
| 17
| 28.79
|
CC(=CCCN)S(O)(=O)=O
|
CC(=CCCN)S(=O)(=O)O
| false
|
CCCCC(C)C(C)(C)C
| 165.214
| 38.977
| 0.1268
| 3
| 2
| 21
| 80.39
|
|
CC=NN(C(C)=O)C(N)=S
|
CC=NN(C(C)=O)C(N)=S
| true
|
CCCC(C(C)C)C(C)C
| 159.214
| 43.4714
| 0.0842
| 3
| 1
| 19
| 58.69
|
|
N#CC#CCC1=CN=NS1
|
N#CC#CCc1cnns1
| false
|
CCCCCC1CCCC1
|
c1csnn1
| 149.178
| 37.002
| 0.60758
| 4
| 0
| 13
| 49.57
|
O=C1C(CCS1(=O)=O)C#C
|
C#CC1CCS(=O)(=O)C1=O
| false
|
CCC1CCC(C)(C)C1C
|
O=C1CCCS1(=O)=O
| 158.178
| 35.7338
| -0.4191
| 3
| 0
| 16
| 51.21
|
OC1C(=C)N=CNS1(=O)=O
|
C=C1N=CNS(=O)(=O)C1O
| false
|
CC1CCCC(C)(C)C1C
|
C=C1CS(=O)(=O)NC=N1
| 162.17
| 35.6943
| -1.2202
| 4
| 2
| 16
| 78.76
|
C=C1C=NC2=C1SC(=O)N2
|
C=C1C=Nc2[nH]c(=O)sc21
| false
|
CC1CC2CCC(C)C2C1
|
C=C1C=Nc2[nH]c(=O)sc21
| 152.178
| 42.1257
| 1.1655
| 3
| 1
| 14
| 45.22
|
CCNS(=O)(=O)C#CC#C
|
C#CC#CS(=O)(=O)NCC
| false
|
CCCCC(C)(C)CCC
| 157.194
| 39.2055
| -0.4802
| 2
| 1
| 17
| 46.17
|
|
CC#CC1NC(=S)NC1=C
|
C=C1NC(=S)NC1C#CC
| false
|
CCCC1CC(C)CC1C
|
C=C1CNC(=S)N1
| 152.222
| 45.2474
| 0.3697
| 1
| 2
| 18
| 24.06
|
C=C1CS(=O)(=O)C(O1)C#N
|
C=C1CS(=O)(=O)C(C#N)O1
| false
|
CCC1CC(C)CC1(C)C
|
C=C1CS(=O)(=O)CO1
| 159.166
| 33.4128
| -0.20522
| 4
| 0
| 15
| 67.16
|
NC1=NSC2=C(O)NC=C12
|
Nc1nsc2c(O)[nH]cc12
| false
|
CC1CCC2C(C)CCC12
|
c1nsc2c[nH]cc12
| 155.182
| 40.0479
| 0.9122
| 4
| 3
| 15
| 74.93
|
O=CC1CCS(=O)(=O)CC1
|
O=CC1CCS(=O)(=O)CC1
| true
|
CCC1CCC(C)(C)CC1
|
O=S1(=O)CCCCC1
| 162.21
| 37.4418
| 0.0101
| 3
| 0
| 20
| 51.21
|
CCCC1=C(SC=N1)C=C
|
C=Cc1scnc1CCC
| false
|
CCCC1CCCC1CC
|
c1cscn1
| 153.25
| 46.2
| 2.7386
| 2
| 0
| 21
| 12.89
|
CCC1=CSC(O)=C1CN
|
CCc1csc(O)c1CN
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 157.238
| 43.2532
| 1.4748
| 3
| 2
| 21
| 46.25
|
CC1=NOC(=O)C(C)=C1Cl
|
Cc1noc(=O)c(C)c1Cl
| false
|
CC1CCC(C)C(C)C1C
|
O=c1cccno1
| 159.572
| 37.257
| 1.30504
| 3
| 0
| 16
| 43.1
|
O=CCC=CC1=CN=CS1
|
O=CCC=Cc1cncs1
| false
|
CCCCCC1CCCC1
|
c1cscn1
| 153.206
| 41.829
| 1.7453
| 3
| 0
| 17
| 29.96
|
OC(C=C)C1CNC(=S)N1
|
C=CC(O)C1CNC(=S)N1
| false
|
CCC(C)C1CCC(C)C1
|
S=C1NCCN1
| 158.226
| 43.7282
| -0.6204
| 2
| 3
| 20
| 44.29
|
CN(C)C(=S)NC(=C)C#C
|
C#CC(=C)NC(=S)N(C)C
| false
|
CCC(C)CC(C)C(C)C
| 154.238
| 47.3937
| 0.5694
| 1
| 1
| 20
| 15.27
|
|
NC1C2OC3=C(N=NS3)C12
|
NC1C2Oc3snnc3C12
| false
|
CC1C2CC3CCCC3C12
|
C1C2Oc3snnc3C12
| 155.182
| 35.0414
| -0.2764
| 5
| 1
| 15
| 61.03
|
CCC1=C(C)C=C(CN)S1
|
CCc1sc(CN)cc1C
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 155.266
| 46.3254
| 2.07762
| 2
| 1
| 23
| 26.02
|
NC1=CSC2=C1C=CCO2
|
Nc1csc2c1C=CCO2
| false
|
CC1CCC2CCCCC12
|
C1=Cc2ccsc2OC1
| 153.206
| 43.2604
| 1.7359
| 3
| 1
| 17
| 35.25
|
OC1CCC1C1=CSC=C1
|
OC1CCC1c1ccsc1
| false
|
CC1CCC1C1CCCC1
|
c1cc(C2CCC2)cs1
| 154.234
| 42.3008
| 1.9864
| 2
| 1
| 20
| 20.23
|
CN=C1NC(=S)NCCO1
|
CN=C1NC(=S)NCCO1
| true
|
CCC1CCCCC(C)C1
|
N=C1NC(=S)NCCO1
| 159.214
| 43.0474
| -0.5335
| 3
| 2
| 19
| 45.65
|
CC(C)NC1=NSC=C1C
|
Cc1csnc1NC(C)C
| false
|
CC(C)CC1CCCC1C
|
c1cnsc1
| 156.254
| 45.6097
| 2.27182
| 3
| 1
| 22
| 24.92
|
C=CC1=CCNS(=O)(=O)C1
|
C=CC1=CCNS(=O)(=O)C1
| true
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)CC=CCN1
| 159.21
| 40.0695
| 0.0318
| 2
| 1
| 19
| 46.17
|
CCN1CC1S(=O)(=O)NO
|
CCN1CC1S(=O)(=O)NO
| true
|
CCC1CC1C(C)(C)CC
|
C1CN1
| 166.202
| 34.877
| -1.0434
| 4
| 2
| 20
| 69.41
|
CC1=C(Cl)C(=CN1O)C#C
|
C#Cc1cn(O)c(C)c1Cl
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 155.584
| 39.2985
| 1.66852
| 2
| 1
| 16
| 25.16
|
CCC1C2CN1CS2(=O)=O
|
CCC1C2CN1CS2(=O)=O
| true
|
CCC1C2CC1C(C)(C)C2
|
O=S1(=O)CN2CC1C2
| 161.226
| 38.3598
| -0.1649
| 3
| 0
| 21
| 37.38
|
CC1OCCC1S(O)(=O)=O
|
CC1OCCC1S(=O)(=O)O
| false
|
CC1CCCC1C(C)(C)C
|
C1CCOC1
| 166.198
| 35.3676
| 0.0516
| 3
| 1
| 20
| 63.6
|
O=S1(=O)CC2CCC=CN12
|
O=S1(=O)CC2CCC=CN21
| false
|
CC1(C)CC2CCCCC21
|
O=S1(=O)CC2CCC=CN21
| 159.21
| 37.7878
| 0.3079
| 2
| 0
| 19
| 37.38
|
C1CC2C1N=C1SC=CN21
|
C1=CN2C(=NC3CCC32)S1
| false
|
C1CC2CC3CCC3C2C1
|
C1=CN2C(=NC3CCC32)S1
| 152.222
| 42.815
| 1.407
| 3
| 0
| 18
| 15.6
|
CC12COCC1S(=O)(=O)N2
|
CC12COCC1S(=O)(=O)N2
| true
|
CC1(C)CC2(C)CCCC12
|
O=S1(=O)NC2COCC21
| 163.198
| 35.0675
| -0.9231
| 3
| 1
| 19
| 55.4
|
NCC1=C2CCN2SC1=O
|
NCc1c2n(sc1=O)CC2
| false
|
CCC1C(C)CC2CCC21
|
O=c1cc2n(s1)CC2
| 156.21
| 40.1744
| -0.0754
| 4
| 1
| 18
| 48.02
|
CC(C)N1CC1S(N)(=O)=O
|
CC(C)N1CC1S(N)(=O)=O
| true
|
CC(C)C1CC1C(C)(C)C
|
C1CN1
| 164.23
| 38.7372
| -0.675
| 3
| 1
| 22
| 63.17
|
C#CC1COC2=NSN=C12
|
C#CC1COc2nsnc21
| false
|
CCC1CCC2CCCC12
|
C1Cc2nsnc2O1
| 152.178
| 36.978
| 0.6473
| 4
| 0
| 14
| 35.01
|
NC(=O)C1=NSC=C1C=C
|
C=Cc1csnc1C(N)=O
| false
|
CCC1CCCC1C(C)C
|
c1cnsc1
| 154.194
| 40.7229
| 0.885
| 3
| 1
| 16
| 55.98
|
CCC(OS(C)(=O)=O)=NN
|
CCC(=NN)OS(C)(=O)=O
| false
|
CCC(CC)CC(C)(C)C
| 166.202
| 37.8422
| -0.3552
| 5
| 1
| 20
| 81.75
|
|
CC1=CC(NCC#C)=NS1
|
C#CCNc1cc(C)sn1
| false
|
CCCCC1CCC(C)C1
|
c1cnsc1
| 152.222
| 44.1737
| 1.49662
| 3
| 1
| 18
| 24.92
|
OCC=CC1=C(Cl)C=CS1
|
OCC=Cc1sccc1Cl
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 174.652
| 45.4488
| 2.407
| 2
| 1
| 17
| 20.23
|
CNC(=S)N1OC2CC1C2
|
CNC(=S)N1OC2CC1C2
| true
|
CCC(C)C1CC2CC1C2
|
C1C2CC1ON2
| 158.226
| 41.3917
| 0.2689
| 2
| 1
| 20
| 24.5
|
CC=CC1=NC(=N)N(O)S1
|
CC=Cc1nc(=N)n(O)s1
| false
|
CCCC1CC(C)C(C)C1
|
N=c1ncs[nH]1
| 157.198
| 37.8512
| 0.69447
| 5
| 2
| 17
| 61.9
|
C=C1C(=O)OC2=C1N=CS2
|
C=C1C(=O)Oc2scnc21
| false
|
CC1CC2CCCC2C1C
|
C=C1C(=O)Oc2scnc21
| 153.162
| 36.783
| 1.0753
| 4
| 0
| 13
| 39.19
|
CNCC#CS(=O)(=O)OC
|
CNCC#CS(=O)(=O)OC
| true
|
CCCCCC(C)(C)CC
| 163.198
| 37.6315
| -0.8571
| 4
| 1
| 19
| 55.4
|
|
CNS(=O)(=O)NN=CC=C
|
C=CC=NNS(=O)(=O)NC
| false
|
CCCCCC(C)(C)CC
| 163.202
| 39.8042
| -0.788
| 3
| 2
| 19
| 70.56
|
|
CNC(=S)N1CC(CN)C1
|
CNC(=S)N1CC(CN)C1
| true
|
CCC1CC(C(C)CC)C1
|
C1CNC1
| 159.258
| 45.7751
| -0.6188
| 2
| 2
| 23
| 41.29
|
ON=CC#CC1=CC=NS1
|
ON=CC#Cc1ccns1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 152.178
| 39.2705
| 0.9546
| 4
| 1
| 14
| 45.48
|
CC1(CO1)C1=CNC(=O)S1
|
CC1(c2c[nH]c(=O)s2)CO1
| false
|
CC1CCC(C2(C)CC2)C1
|
O=c1[nH]cc(C2CO2)s1
| 157.194
| 38.2437
| 0.6818
| 3
| 1
| 17
| 45.39
|
CC(=C)C1=CSC(O1)=NO
|
C=C(C)c1csc(=NO)o1
| false
|
CCC1CCC(C(C)C)C1
|
N=c1occs1
| 157.194
| 38.6425
| 1.6641
| 4
| 1
| 17
| 45.73
|
CN=CNOC1=NSC=C1
|
CN=CNOc1ccsn1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 157.198
| 40.2937
| 0.6846
| 4
| 1
| 17
| 46.51
|
CC1=NS(=O)(=O)C=C1C#N
|
CC1=NS(=O)(=O)C=C1C#N
| true
|
CCC1CC(C)(C)CC1C
|
O=S1(=O)C=CC=N1
| 156.166
| 35.7248
| 0.19818
| 3
| 0
| 14
| 70.29
|
OC(=O)C1=C(C=C)C=CS1
|
C=Cc1ccsc1C(=O)O
| false
|
CCC1CCCC1C(C)C
|
c1ccsc1
| 154.19
| 41.3693
| 2.0893
| 2
| 1
| 16
| 37.3
|
NN=CCOC1=CSN=C1
|
NN=CCOc1cnsc1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 157.198
| 40.2884
| 0.4664
| 5
| 1
| 17
| 60.5
|
CN=C1NCCOS1(=O)=O
|
CN=C1NCCOS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
N=C1NCCOS1(=O)=O
| 164.186
| 36.2335
| -1.0782
| 4
| 1
| 18
| 67.76
|
CC1C(C=C)=COS1(=O)=O
|
C=CC1=COS(=O)(=O)C1C
| false
|
CCC1CCC(C)(C)C1C
|
O=S1(=O)CC=CO1
| 160.194
| 37.7468
| 0.8048
| 3
| 0
| 18
| 43.37
|
CC=CC1=NOC(C)=C1Cl
|
CC=Cc1noc(C)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1cnoc1
| 157.6
| 40.958
| 2.66952
| 2
| 0
| 18
| 26.03
|
NC1CC2=CSC(C=C)=C12
|
C=Cc1scc2c1C(N)C2
| false
|
CCC1CCC2CC(C)C12
|
c1scc2c1CC2
| 151.234
| 45.0424
| 1.947
| 2
| 1
| 19
| 26.02
|
OCS(=O)(=O)C(=O)C1CC1
|
O=C(C1CC1)S(=O)(=O)CO
| false
|
CCC(C)(C)C(C)C1CC1
|
C1CC1
| 164.182
| 33.7366
| -0.7124
| 4
| 1
| 18
| 71.44
|
CCC1=C(C=O)C(Cl)=CS1
|
CCc1scc(Cl)c1C=O
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 174.652
| 44.0945
| 2.7764
| 2
| 0
| 17
| 17.07
|
O=S1(=O)OC2C3CC1OC23
|
O=S1(=O)OC2C3CC1OC32
| false
|
CC1(C)CC2C3CC1CC32
|
O=S1(=O)OC2C3CC1OC32
| 162.166
| 30.5608
| -0.5402
| 4
| 0
| 16
| 52.6
|
C=CC(C=O)C1=CSC=C1
|
C=CC(C=O)c1ccsc1
| false
|
CCC(CC)C1CCCC1
|
c1ccsc1
| 152.218
| 43.321
| 2.2166
| 2
| 0
| 18
| 17.07
|
CNN1C(=S)NCC11CC1
|
CNN1C(=S)NCC12CC2
| false
|
CCC1C(C)CCC12CC2
|
S=C1NCC2(CC2)N1
| 157.242
| 43.4644
| -0.1565
| 2
| 2
| 21
| 27.3
|
C=CC1=C(SN=N1)C1CC1
|
C=Cc1nnsc1C1CC1
| false
|
CCC1CCCC1C1CC1
|
c1nnsc1C1CC1
| 152.222
| 41.975
| 2.0585
| 3
| 0
| 18
| 25.78
|
CS(=O)(=O)C12CC1CCN2
|
CS(=O)(=O)C12CC1CCN2
| true
|
CC(C)(C)C12CCCC1C2
|
C1CC2CC2N1
| 161.226
| 38.3015
| -0.2595
| 3
| 1
| 21
| 46.17
|
NC(=N)CS(=O)(=O)N1CC1
|
N=C(N)CS(=O)(=O)N1CC1
| false
|
CC(C)CC(C)(C)C1CC1
|
C1CN1
| 163.202
| 37.2739
| -1.43223
| 3
| 2
| 19
| 87.02
|
CCC1NC1C1=CN=CS1
|
CCC1NC1c1cncs1
| false
|
CCC1CC1C1CCCC1
|
c1ncc(C2CN2)s1
| 154.238
| 42.0697
| 1.566
| 3
| 1
| 20
| 34.83
|
CC1C(C)C1(C)S(N)(=O)=O
|
CC1C(C)C1(C)S(N)(=O)=O
| true
|
CC1C(C)C1(C)C(C)(C)C
|
C1CC1
| 163.242
| 39.8402
| 0.3194
| 2
| 1
| 23
| 60.16
|
C1C2CC1C1=CSC=C1C2
|
c1scc2c1CC1CC2C1
| false
|
C1CC2CC3CC(C3)C2C1
|
c1scc2c1CC1CC2C1
| 150.246
| 43.488
| 2.7978
| 1
| 0
| 20
| 0
|
CC=C(C)C1=NC=C(N)S1
|
CC=C(C)c1ncc(N)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 154.238
| 45.8514
| 2.1485
| 3
| 1
| 20
| 38.91
|
S=C1NN=CC2CCON12
|
S=C1NN=CC2CCON12
| true
|
CC1CCCC2CCCC12
|
S=C1NN=CC2CCON12
| 157.198
| 40.4217
| -0.1338
| 3
| 1
| 17
| 36.86
|
CC1OC(=O)C1S(C)(=O)=O
|
CC1OC(=O)C1S(C)(=O)=O
| true
|
CC1CC(C)C1C(C)(C)C
|
O=C1CCO1
| 164.182
| 34.1858
| -0.6551
| 4
| 0
| 18
| 60.44
|
OCCS(=O)(=O)C(=C)C#C
|
C#CC(=C)S(=O)(=O)CCO
| false
|
CCCC(C)(C)C(C)CC
| 160.194
| 38.8456
| -0.4596
| 3
| 1
| 18
| 54.37
|
|
CC(O)C1NC1S(C)(=O)=O
|
CC(O)C1NC1S(C)(=O)=O
| true
|
CC(C)C1CC1C(C)(C)C
|
C1CN1
| 165.214
| 37.2363
| -1.2903
| 4
| 2
| 21
| 76.31
|
CN1CC(NC1=S)=CC#N
|
CN1CC(=CC#N)NC1=S
| false
|
CCCC1CC(C)C(C)C1
|
C=C1CNC(=S)N1
| 153.21
| 42.0597
| 0.21378
| 2
| 1
| 17
| 39.06
|
ON=C1C=C(Cl)C=NC=N1
|
ON=c1cc(Cl)cncn1
| false
|
CCC1CCCCC(C)C1
|
N=c1cccncn1
| 157.56
| 34.3915
| 0.4199
| 4
| 1
| 14
| 58.37
|
CC(=C)C1=C(O)C=C(N)S1
|
C=C(C)c1sc(N)cc1O
| false
|
CC1CC(C)C(C(C)C)C1
|
c1ccsc1
| 155.222
| 45.1042
| 2.069
| 3
| 2
| 19
| 46.25
|
CCC1=C2CCCC2=NS1
|
CCc1snc2c1CCC2
| false
|
CCC1CCC2CCCC12
|
c1snc2c1CCC2
| 153.25
| 43.517
| 2.1942
| 2
| 0
| 21
| 12.89
|
CCN1CC=CCS1(=O)=O
|
CCN1CC=CCS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)CC=CCN1
| 161.226
| 40.1738
| 0.2079
| 2
| 0
| 21
| 37.38
|
CCS(=O)(=O)C1CC1OC
|
CCS(=O)(=O)C1CC1OC
| true
|
CCC1CC1C(C)(C)CC
|
C1CC1
| 164.226
| 38.6628
| 0.2084
| 3
| 0
| 22
| 43.37
|
C=CC1=NOC2=C1C=NS2
|
C=Cc1noc2sncc12
| false
|
CCC1CCC2CCCC12
|
c1noc2sncc12
| 152.178
| 39.772
| 1.9273
| 4
| 0
| 14
| 38.92
|
CC1=C(C)C(SN1O)=NN
|
Cc1c(C)n(O)sc1=NN
| false
|
CCC1CC(C)C(C)C1C
|
N=c1cc[nH]s1
| 159.214
| 38.7179
| 0.17814
| 5
| 2
| 19
| 63.54
|
N#CC=CN=C1NN=CS1
|
N#CC=CN=c1[nH]ncs1
| false
|
CCCCCC1CCCC1
|
N=c1[nH]ncs1
| 152.182
| 36.7807
| 0.40918
| 4
| 1
| 14
| 64.83
|
CNS(=O)(=O)C(=C)C(C)=O
|
C=C(C(C)=O)S(=O)(=O)NC
| false
|
CCC(C)(C)C(C)C(C)C
| 163.198
| 37.8005
| -0.3617
| 3
| 1
| 19
| 63.24
|
|
CC1NC2=NSC=C2C1=C
|
C=C1c2csnc2NC1C
| false
|
CC1CC2CCCC2C1C
|
C=C1CNc2nscc21
| 152.222
| 44.2327
| 1.9703
| 3
| 1
| 18
| 24.92
|
CC1C=CCC(=C)S1(=O)=O
|
C=C1CC=CC(C)S1(=O)=O
| false
|
CC1CCCC(C)C1(C)C
|
C=C1CC=CCS1(=O)=O
| 158.222
| 41.2788
| 1.2633
| 2
| 0
| 20
| 34.14
|
CN1C2CNS(=O)(=O)C12C
|
CN1C2CNS(=O)(=O)C21C
| false
|
CC1C2CCC(C)(C)C12C
|
O=S1(=O)NCC2NC21
| 162.214
| 36.8785
| -1.0504
| 3
| 1
| 20
| 49.18
|
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