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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1=C(O)SN=C1NC
|
CCc1c(NC)nsc1O
| false
|
CCC1CCC(C)C1CC
|
c1cnsc1
| 158.226
| 42.7035
| 1.4528
| 4
| 2
| 20
| 45.15
|
CC(N)C1(CO1)S(N)(=O)=O
|
CC(N)C1(S(N)(=O)=O)CO1
| false
|
CC(C)C1(C(C)(C)C)CC1
|
C1CO1
| 166.202
| 35.4396
| -1.6514
| 4
| 2
| 20
| 98.71
|
O=C1NC2=C(S1)C=CCC2
|
O=c1[nH]c2c(s1)C=CCC2
| false
|
CC1CC2CCCCC2C1
|
O=c1[nH]c2c(s1)C=CCC2
| 153.206
| 42.2947
| 1.3958
| 2
| 1
| 17
| 32.86
|
CCNC(=S)NC(C)=NO
|
CCNC(=S)NC(C)=NO
| true
|
CCCC(C)CC(C)CC
| 161.23
| 44.3059
| 0.278
| 3
| 3
| 21
| 56.65
|
|
ClC1=C2CCN2N=CC1=O
|
O=c1cnn2c(c1Cl)CC2
| false
|
CC1CCC2CCC2C1C
|
O=c1cnn2c(c1)CC2
| 156.572
| 37.211
| 0.4528
| 3
| 0
| 15
| 34.89
|
CC(=O)C1CCNS1(=O)=O
|
CC(=O)C1CCNS1(=O)=O
| true
|
CC(C)C1CCCC1(C)C
|
O=S1(=O)CCCN1
| 163.198
| 36.0085
| -0.7329
| 3
| 1
| 19
| 63.24
|
OC1=C(SN=C1C#C)C#C
|
C#Cc1nsc(C#C)c1O
| false
|
CCC1CCC(CC)C1C
|
c1cnsc1
| 149.174
| 39.6488
| 0.8113
| 3
| 1
| 13
| 33.12
|
O=C(CC#N)C1=CSN=C1
|
N#CCC(=O)c1cnsc1
| false
|
CCCC(C)C1CCCC1
|
c1cnsc1
| 152.178
| 36.6745
| 1.23948
| 4
| 0
| 14
| 53.75
|
C1C2CN=C3SC=NN3C12
|
C1=NN2C(=NCC3CC32)S1
| false
|
C1CC2CCC3CC3C2C1
|
C1=NN2C(=NCC3CC32)S1
| 153.21
| 42.119
| 0.7366
| 4
| 0
| 17
| 27.96
|
CNCC1C(O)CS1(=O)=O
|
CNCC1C(O)CS1(=O)=O
| true
|
CCCC1C(C)CC1(C)C
|
O=S1(=O)CCC1
| 165.214
| 37.5083
| -1.6363
| 4
| 2
| 21
| 66.4
|
CCC=CS(=O)(=O)N(C)N
|
CCC=CS(=O)(=O)N(C)N
| true
|
CCCCC(C)(C)C(C)C
| 164.23
| 40.3012
| 0.0454
| 3
| 1
| 22
| 63.4
|
|
CCC1=CC2=C(O1)C=CS2
|
CCc1cc2sccc2o1
| false
|
CCC1CC2CCCC2C1
|
c1cc2sccc2o1
| 152.218
| 43.469
| 3.0567
| 2
| 0
| 18
| 13.14
|
CC1NCC1S(=O)(=O)C=C
|
C=CS(=O)(=O)C1CNC1C
| false
|
CCC(C)(C)C1CCC1C
|
C1CNC1
| 161.226
| 40.3695
| -0.095
| 3
| 1
| 21
| 46.17
|
C=CC1=CCS(=O)(=O)CO1
|
C=CC1=CCS(=O)(=O)CO1
| true
|
CCC1CCC(C)(C)CC1
|
O=S1(=O)CC=COC1
| 160.194
| 38.0188
| 0.4588
| 3
| 0
| 18
| 43.37
|
C1C2CNC3=C(SN=N3)C12
|
C1Nc2nnsc2C2CC12
| false
|
C1CC2CCC3CC3C2C1
|
C1Nc2nnsc2C2CC12
| 153.21
| 39.2467
| 1.0671
| 4
| 1
| 17
| 37.81
|
CC1C2NS(=O)(=O)C(=O)C12
|
CC1C2NS(=O)(=O)C(=O)C12
| true
|
CC1C2CC(C)(C)C(C)C12
|
O=C1C2CC2NS1(=O)=O
| 161.182
| 33.5045
| -0.9195
| 3
| 1
| 17
| 63.24
|
CC(=C)C(=O)CS(N)(=O)=O
|
C=C(C)C(=O)CS(N)(=O)=O
| false
|
CC(C)C(C)CC(C)(C)C
| 163.198
| 37.7952
| -0.5799
| 3
| 1
| 19
| 77.23
|
|
CC1CNN(C=O)S1(=O)=O
|
CC1CNN(C=O)S1(=O)=O
| true
|
CCC1CCC(C)C1(C)C
|
O=S1(=O)CCNN1
| 164.186
| 34.2875
| -1.3187
| 4
| 1
| 18
| 66.48
|
CC1CC(N1)C1=NSC=N1
|
CC1CC(c2ncsn2)N1
| false
|
CC1CC(C2CCCC2)C1
|
c1nc(C2CCN2)ns1
| 155.226
| 39.8647
| 0.961
| 4
| 1
| 19
| 37.81
|
CC(=C)C(=C)NS(C)(=O)=O
|
C=C(C)C(=C)NS(C)(=O)=O
| false
|
CC(C)C(C)CC(C)(C)C
| 161.226
| 41.9335
| 0.6254
| 2
| 1
| 21
| 46.17
|
|
C=C(C=O)C1CNS1(=O)=O
|
C=C(C=O)C1CNS1(=O)=O
| true
|
CCC(C)C1CCC1(C)C
|
O=S1(=O)CCN1
| 161.182
| 35.9145
| -0.9569
| 3
| 1
| 17
| 63.24
|
NC(=S)NC12CC1NCC2
|
NC(=S)NC12CCNC1C2
| false
|
CC(C)CC12CCCC1C2
|
C1CC2CC2N1
| 157.242
| 43.6768
| -0.676
| 2
| 3
| 21
| 50.08
|
NN=C1NC(OC=C)=CS1
|
C=COc1csc(=NN)[nH]1
| false
|
CCCC1CCC(CC)C1
|
N=c1[nH]ccs1
| 157.198
| 39.2451
| 0.3729
| 4
| 2
| 17
| 63.4
|
CC1=C(SC=C1)C(=O)C#C
|
C#CC(=O)c1sccc1C
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 150.202
| 42.2195
| 1.87242
| 2
| 0
| 16
| 17.07
|
CCN1C(=O)CN(C)C1=S
|
CCN1C(=O)CN(C)C1=S
| true
|
CCC1C(C)CC(C)C1C
|
O=C1CNC(=S)N1
| 158.226
| 42.615
| 0.0652
| 2
| 0
| 20
| 23.55
|
CC#CCNS(=O)(=O)NN
|
CC#CCNS(=O)(=O)NN
| true
|
CCCCCC(C)(C)CC
| 163.202
| 37.6956
| -1.6926
| 3
| 3
| 19
| 84.22
|
|
NC1(CC2=CSN=C12)C=C
|
C=CC1(N)Cc2csnc21
| false
|
CCC1(C)CC2CCCC21
|
c1snc2c1CC2
| 152.222
| 41.8804
| 1.0392
| 3
| 1
| 18
| 38.91
|
CC(C)C=CC1=NN=NS1
|
CC(C)C=Cc1nnns1
| false
|
CC(C)CCC1CCCC1
|
c1nnns1
| 155.226
| 41.576
| 1.6023
| 4
| 0
| 19
| 38.67
|
NC1=NC2=C(S1)C=C(O)N2
|
Nc1nc2[nH]c(O)cc2s1
| false
|
CC1CC2CC(C)CC2C1
|
c1cc2scnc2[nH]1
| 155.182
| 40.0479
| 0.9122
| 4
| 3
| 15
| 74.93
|
NC1=C(O)SC=C1CC=O
|
Nc1c(CC=O)csc1O
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 157.194
| 40.1642
| 0.7773
| 4
| 2
| 17
| 63.32
|
C1CC=CC2=CSC=C2O1
|
C1=Cc2cscc2OCC1
| false
|
C1CCC2CCCC2CC1
|
C1=Cc2cscc2OCC1
| 152.218
| 43.465
| 2.5438
| 2
| 0
| 18
| 9.23
|
COC(C)CS(=O)(=O)C=O
|
COC(C)CS(=O)(=O)C=O
| true
|
CCC(C)CC(C)(C)CC
| 166.198
| 37.0083
| -0.3737
| 4
| 0
| 20
| 60.44
|
|
ON1SN=C2C(=C)CN=C12
|
C=C1CN=C2C1=NSN2O
| false
|
CC1CCC2C(C)CCC12
|
C=C1CN=C2NSN=C12
| 155.182
| 40.0935
| 0.6637
| 5
| 1
| 15
| 48.19
|
O=S1(=O)NC2=CNOC2=C1
|
O=S1(=O)C=C2ONC=C2N1
| false
|
CC1(C)CC2CCCC2C1
|
O=S1(=O)C=C2ONC=C2N1
| 160.154
| 32.4422
| -0.863
| 4
| 2
| 14
| 67.43
|
CNC1=NSC(N)=C1C#N
|
CNc1nsc(N)c1C#N
| false
|
CCC1CCC(C)C1CC
|
c1cnsc1
| 154.198
| 40.7881
| 0.63868
| 5
| 2
| 16
| 74.73
|
NC1=C2CNC(=N)C2=CS1
|
N=C1NCc2c1csc2N
| false
|
CC1CCC2C(C)CCC12
|
N=C1NCc2cscc21
| 153.21
| 42.3998
| 0.75887
| 3
| 3
| 17
| 61.9
|
CCOC(=O)S(=O)(=O)CC
|
CCOC(=O)S(=O)(=O)CC
| true
|
CCCC(C)C(C)(C)CC
| 166.198
| 36.4828
| 0.5776
| 4
| 0
| 20
| 60.44
|
|
OCC1=C(SN=C1)[N+]([O-])=O
|
O=[N+]([O-])c1sncc1CO
| false
|
CCC1CCCC1C(C)C
|
c1cnsc1
| 160.154
| 34.6912
| 0.5436
| 5
| 1
| 14
| 76.26
|
CC=CCC1=CSC(=O)S1
|
CC=CCc1csc(=O)s1
| false
|
CCCCC1CCC(C)C1
|
O=c1sccs1
| 172.274
| 46.984
| 2.2884
| 3
| 0
| 18
| 17.07
|
CC1CNCS(=O)(=O)CN1
|
CC1CNCS(=O)(=O)CN1
| true
|
CC1CCCC(C)(C)CC1
|
O=S1(=O)CNCCNC1
| 164.23
| 39.2542
| -1.1025
| 4
| 2
| 22
| 58.2
|
N=CN1CC1S(=O)(=O)C=O
|
N=CN1CC1S(=O)(=O)C=O
| true
|
CCC1CC1C(C)(C)CC
|
C1CN1
| 162.17
| 34.948
| -1.15983
| 4
| 1
| 16
| 78.07
|
CC12CN1S(=O)(=O)NC2=C
|
C=C1NS(=O)(=O)N2CC12C
| false
|
CC1CC(C)(C)C2CC12C
|
C=C1NS(=O)(=O)N2CC12
| 160.198
| 36.3065
| -0.5776
| 2
| 1
| 18
| 49.18
|
CC1CN1CS(=O)(=O)C=O
|
CC1CN1CS(=O)(=O)C=O
| true
|
CCC(C)(C)CC1CC1C
|
C1CN1
| 163.198
| 36.7053
| -0.747
| 4
| 0
| 19
| 54.22
|
CC12CN(C1)C1=CSN=C21
|
CC12CN(C1)c1csnc12
| false
|
CC12CC(C1)C1CCCC12
|
c1snc2c1N1CC2C1
| 152.222
| 41.679
| 1.2344
| 3
| 0
| 18
| 16.13
|
N1C=NC(=C1)C1=CSN=C1
|
c1nc(-c2cnsc2)c[nH]1
| false
|
C1CCC(C2CCCC2)C1
|
c1nc(-c2cnsc2)c[nH]1
| 151.194
| 39.6957
| 1.5332
| 3
| 1
| 15
| 41.57
|
COS(=O)(=O)C1C=CC=C1
|
COS(=O)(=O)C1C=CC=C1
| true
|
CCC(C)(C)C1CCCC1
|
C1=CCC=C1
| 160.194
| 37.9968
| 0.4572
| 3
| 0
| 18
| 43.37
|
CC=C(C#C)C1=CSN=C1
|
C#CC(=CC)c1cnsc1
| false
|
CCC(CC)C1CCCC1
|
c1cnsc1
| 149.218
| 44.598
| 2.1796
| 2
| 0
| 17
| 12.89
|
ON=C1CNC2=NSC=C12
|
ON=C1CNc2nscc21
| false
|
CCC1CCC2CCCC12
|
N=C1CNc2nscc21
| 155.182
| 38.9272
| 0.7469
| 5
| 2
| 15
| 57.51
|
CC1C=COC2=C1SN=N2
|
CC1C=COc2nnsc21
| false
|
CC1CCCC2CCCC12
|
C1=COc2nnsc2C1
| 154.194
| 38.092
| 1.5477
| 4
| 0
| 16
| 35.01
|
CCOC1=C(N)SC(O)=C1
|
CCOc1cc(O)sc1N
| false
|
CCCC1CC(C)CC1C
|
c1ccsc1
| 159.21
| 41.5652
| 1.4346
| 4
| 2
| 19
| 55.48
|
C1CC1C1OC2=CSC=C12
|
c1scc2c1OC2C1CC1
| false
|
C1CC2CC(C3CC3)C2C1
|
c1scc2c1OC2C1CC1
| 152.218
| 40.412
| 2.5916
| 2
| 0
| 18
| 9.23
|
CCCNC(=S)N(O)CC
|
CCCNC(=S)N(O)CC
| true
|
CCCCC(C)C(C)CC
| 162.258
| 45.0582
| 0.982
| 2
| 2
| 24
| 35.5
|
|
ClC1=C(CC2CC2)OC=C1
|
Clc1ccoc1CC1CC1
| false
|
CC1CCCC1CC1CC1
|
c1coc(CC2CC2)c1
| 156.612
| 40.146
| 2.8855
| 1
| 0
| 19
| 13.14
|
OCC1=CS(=O)(=O)OCC1
|
O=S1(=O)C=C(CO)CCO1
| false
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)C=CCCO1
| 164.182
| 34.6576
| -0.3873
| 4
| 1
| 18
| 63.6
|
CCC1CC2=C(N1)C=CS2
|
CCC1Cc2sccc2N1
| false
|
CCC1CC2CCCC2C1
|
c1cc2c(s1)CCN2
| 153.25
| 45.7247
| 2.4947
| 2
| 1
| 21
| 12.03
|
CCC(N)CC1=CN=CS1
|
CCC(N)Cc1cncs1
| false
|
CCC(C)CC1CCCC1
|
c1cscn1
| 156.254
| 44.0844
| 1.4229
| 3
| 1
| 22
| 38.91
|
CCC=C(C)N(O)C(N)=S
|
CCC=C(C)N(O)C(N)=S
| true
|
CCCC(C)C(C)C(C)C
| 160.242
| 44.4589
| 1.235
| 2
| 2
| 22
| 49.49
|
|
CC=CC(CO)S(C)(=O)=O
|
CC=CC(CO)S(C)(=O)=O
| true
|
CCCC(CC)C(C)(C)C
| 164.226
| 40.5316
| -0.032
| 3
| 1
| 22
| 54.37
|
|
NC1=CSC2=C1CC1NC21
|
Nc1csc2c1CC1NC21
| false
|
CC1CCC2C1CC1CC12
|
c1cc2c(s1)C1NC1C2
| 152.222
| 42.1001
| 0.8993
| 3
| 2
| 18
| 47.96
|
OC1(CNC1)C1=CC=CS1
|
OC1(c2cccs2)CNC1
| false
|
CC1(C2CCCC2)CCC1
|
c1csc(C2CNC2)c1
| 155.222
| 41.0855
| 0.5389
| 3
| 2
| 19
| 32.26
|
C=CC1=C2N=CSC2=CS1
|
C=Cc1scc2scnc12
| false
|
CCC1CCC2CCCC12
|
c1nc2cscc2s1
| 167.258
| 47.588
| 3.0008
| 3
| 0
| 15
| 12.89
|
OCC1=NC=C(NC=N)S1
|
N=CNc1cnc(CO)s1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 157.198
| 40.4432
| 0.65437
| 4
| 3
| 17
| 69
|
CC12OC1C(N)=CS2(=O)=O
|
CC12OC1C(N)=CS2(=O)=O
| true
|
CC1CC(C)(C)C2(C)CC12
|
O=S1(=O)C=CC2OC21
| 161.182
| 34.4682
| -0.6701
| 4
| 1
| 17
| 72.69
|
C=C1CC(=O)C2=CSN=C12
|
C=C1CC(=O)c2csnc21
| false
|
CC1CC(C)C2CCCC12
|
C=C1CC(=O)c2csnc21
| 151.19
| 40.0955
| 1.7427
| 3
| 0
| 15
| 29.96
|
CCC1=C(N)COS1(=O)=O
|
CCC1=C(N)COS1(=O)=O
| true
|
CCC1C(C)CCC1(C)C
|
O=S1(=O)C=CCO1
| 163.198
| 36.3762
| -0.0733
| 4
| 1
| 19
| 69.39
|
CCOC1=CC(Cl)=C(C)S1
|
CCOc1cc(Cl)c(C)s1
| false
|
CCCC1CC(C)C(C)C1
|
c1ccsc1
| 176.668
| 45.235
| 3.10862
| 2
| 0
| 19
| 9.23
|
CC(=O)CC1=C(N)C=CS1
|
CC(=O)Cc1sccc1N
| false
|
CC(C)CC1CCCC1C
|
c1ccsc1
| 155.222
| 43.1164
| 1.4618
| 3
| 1
| 19
| 43.09
|
CC(C)=CC1=COC(=O)S1
|
CC(C)=Cc1coc(=O)s1
| false
|
CC(C)CC1CCC(C)C1
|
O=c1occs1
| 156.206
| 42.18
| 2.1245
| 3
| 0
| 18
| 30.21
|
O=C1CS(=O)(=O)OCC=C1
|
O=C1C=CCOS(=O)(=O)C1
| false
|
CC1CCCCC(C)(C)C1
|
O=C1C=CCOS(=O)(=O)C1
| 162.166
| 33.8858
| -0.5283
| 4
| 0
| 16
| 60.44
|
CC1(CCN)CN1C(N)=S
|
CC1(CCN)CN1C(N)=S
| true
|
CCCC1(C)CC1C(C)C
|
C1CN1
| 159.258
| 45.5678
| -0.3469
| 2
| 2
| 23
| 55.05
|
CN=C1CC2=CSN=C2N1
|
CN=C1Cc2csnc2N1
| false
|
CCC1CC2CCCC2C1
|
N=C1Cc2csnc2N1
| 153.21
| 42.7997
| 1.1394
| 3
| 1
| 17
| 37.28
|
CNC(=S)N1CCC(=O)C1
|
CNC(=S)N1CCC(=O)C1
| true
|
CCC(C)C1CCC(C)C1
|
O=C1CCNC1
| 158.226
| 42.8547
| -0.2345
| 2
| 1
| 20
| 32.34
|
O=S1(=O)CCC(=C1)C1CN1
|
O=S1(=O)C=C(C2CN2)CC1
| false
|
CC1(C)CCC(C2CC2)C1
|
O=S1(=O)C=C(C2CN2)CC1
| 159.21
| 38.2775
| -0.3394
| 3
| 1
| 19
| 56.08
|
COCC=CCS(N)(=O)=O
|
COCC=CCS(N)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 165.214
| 38.9902
| -0.5225
| 3
| 1
| 21
| 69.39
|
|
O=S1(=O)CCC2OC12C#N
|
N#CC12OC1CCS2(=O)=O
| false
|
CCC12CC1CCC2(C)C
|
O=S1(=O)CCC2OC21
| 159.166
| 31.6208
| -0.57642
| 4
| 0
| 15
| 70.46
|
C=C1OCS(=O)(=O)C2CC12
|
C=C1OCS(=O)(=O)C2CC12
| true
|
CC1CCC(C)(C)C2CC12
|
C=C1OCS(=O)(=O)C2CC12
| 160.194
| 35.9068
| 0.2911
| 3
| 0
| 18
| 43.37
|
OC1(COCS1(=O)=O)C=C
|
C=CC1(O)COCS1(=O)=O
| false
|
CCC1(C)CCCC1(C)C
|
O=S1(=O)CCOC1
| 164.182
| 34.8856
| -0.7365
| 4
| 1
| 18
| 63.6
|
NC1=C2C=NC=NC2=CS1
|
Nc1scc2ncncc12
| false
|
CC1CCC2CCCCC12
|
c1ncc2cscc2n1
| 151.194
| 41.8274
| 1.2735
| 4
| 1
| 15
| 51.8
|
COC1=CSC=C1[N+]([O-])=O
|
COc1cscc1[N+](=O)[O-]
| false
|
CCC1CCCC1C(C)C
|
c1ccsc1
| 159.166
| 37.5254
| 1.6649
| 4
| 0
| 15
| 52.37
|
CC1(C)CS(=O)(=O)N1C=O
|
CC1(C)CS(=O)(=O)N1C=O
| true
|
CCC1C(C)(C)CC1(C)C
|
O=S1(=O)CCN1
| 163.198
| 35.7688
| -0.4332
| 3
| 0
| 19
| 54.45
|
NCCC1=C(Cl)C=C(N)N1
|
NCCc1[nH]c(N)cc1Cl
| false
|
CCCC1CC(C)CC1C
|
c1cc[nH]c1
| 159.62
| 42.9735
| 0.7515
| 2
| 3
| 20
| 67.83
|
ClC1=C(C=C)C=CNC1=O
|
C=Cc1cc[nH]c(=O)c1Cl
| false
|
CCC1CCCC(C)C1C
|
O=c1cccc[nH]1
| 155.584
| 42.1637
| 1.6713
| 1
| 1
| 16
| 32.86
|
NC1=CC(C=C)=C(S1)C=C
|
C=Cc1cc(N)sc1C=C
| false
|
CCC1CC(C)CC1CC
|
c1ccsc1
| 151.234
| 48.9134
| 2.6163
| 2
| 1
| 19
| 26.02
|
ClC1=CN2CCNN2C1=O
|
O=c1c(Cl)cn2n1NCC2
| false
|
CC1CC2CCCC2C1C
|
O=c1ccn2n1NCC2
| 159.576
| 37.9297
| -0.1397
| 4
| 1
| 16
| 38.96
|
CCC1=NC(=NS1)[N+]([O-])=O
|
CCc1nc([N+](=O)[O-])ns1
| false
|
CCC1CCC(C(C)C)C1
|
c1ncsn1
| 159.17
| 35.9414
| 1.0087
| 5
| 0
| 15
| 68.92
|
C=CC1COS(=O)(=O)OC1
|
C=CC1COS(=O)(=O)OC1
| true
|
CCC1CCC(C)(C)CC1
|
O=S1(=O)OCCCO1
| 164.182
| 34.5108
| 0.0802
| 4
| 0
| 18
| 52.6
|
C=C1NS(=O)(=O)C(=C1)C#N
|
C=C1C=C(C#N)S(=O)(=O)N1
| false
|
CCC1CC(C)CC1(C)C
|
C=C1C=CS(=O)(=O)N1
| 156.166
| 34.8915
| -0.15942
| 3
| 1
| 14
| 69.96
|
C=CC1=CNC2=C1N=NS2
|
C=Cc1c[nH]c2snnc12
| false
|
CCC1CCC2CCCC12
|
c1cc2nnsc2[nH]1
| 151.194
| 41.8567
| 1.6624
| 3
| 1
| 15
| 41.57
|
NC1=C(Cl)C2=C(OC=C2)O1
|
Nc1oc2occc2c1Cl
| false
|
CC1CC2CCCC2C1C
|
c1cc2ccoc2o1
| 157.556
| 37.9024
| 2.2614
| 3
| 1
| 14
| 52.3
|
O=S1(=O)CC2NC2(C1)C#N
|
N#CC12CS(=O)(=O)CC1N2
| false
|
CCC12CC1CC(C)(C)C2
|
O=S1(=O)CC2NC2C1
| 158.182
| 33.9215
| -1.35102
| 4
| 1
| 16
| 79.87
|
COC1CC2=C(C1)C=NS2
|
COC1Cc2cnsc2C1
| false
|
CCC1CC2CCCC2C1
|
c1nsc2c1CCC2
| 155.222
| 40.319
| 1.2567
| 3
| 0
| 19
| 22.12
|
CC#CCN(C=O)C(N)=S
|
CC#CCN(C=O)C(N)=S
| true
|
CCCCC(CC)C(C)C
| 156.21
| 43.0054
| -0.2883
| 2
| 1
| 18
| 46.33
|
|
CC1NS(=O)(=O)C(=C)C=C1
|
C=C1C=CC(C)NS1(=O)=O
| false
|
CC1CCC(C)C(C)(C)C1
|
C=C1C=CCNS1(=O)=O
| 159.21
| 39.7975
| 0.3778
| 2
| 1
| 19
| 46.17
|
CC(OC=C)S(=O)(=O)C#C
|
C#CS(=O)(=O)C(C)OC=C
| false
|
CCCC(C)C(C)(C)CC
| 160.194
| 38.4968
| 0.498
| 3
| 0
| 18
| 43.37
|
|
COCS(=O)(=O)C=CC=O
|
COCS(=O)(=O)C=CC=O
| true
|
CCCCC(C)(C)CCC
| 164.182
| 35.9998
| -0.2823
| 4
| 0
| 18
| 60.44
|
|
CC=COCC1=NN=CS1
|
CC=COCc1nncs1
| false
|
CCCCCC1CCCC1
|
c1nncs1
| 156.21
| 39.512
| 1.5883
| 4
| 0
| 18
| 35.01
|
O=C1NC2=C(C=CS2)C1=O
|
O=C1Nc2sccc2C1=O
| false
|
CC1CC2CCCC2C1C
|
O=C1Nc2sccc2C1=O
| 153.162
| 37.2792
| 0.8829
| 3
| 1
| 13
| 46.17
|
CC1(C)NC(N)=CS1(=O)=O
|
CC1(C)NC(N)=CS1(=O)=O
| true
|
CC1CC(C)(C)C(C)(C)C1
|
O=S1(=O)C=CNC1
| 162.214
| 38.4049
| -0.5019
| 4
| 2
| 20
| 72.19
|
CCC(C)(N)C1=CSN=N1
|
CCC(C)(N)c1csnn1
| false
|
CCC(C)(C)C1CCCC1
|
c1csnn1
| 157.242
| 41.7394
| 1.122
| 4
| 1
| 21
| 51.8
|
CC1C2NC(=S)NC1C2O
|
CC1C2NC(=S)NC1C2O
| true
|
CC1CC2C(C)C(C1)C2C
|
S=C1NC2CC(C2)N1
| 158.226
| 41.6162
| -0.7881
| 2
| 3
| 20
| 44.29
|
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