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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(C#C)C1=NSC=C1Cl
|
C#CC(C)c1nscc1Cl
| false
|
CCC(C)C1CCCC1C
|
c1cnsc1
| 171.652
| 44.372
| 2.5332
| 2
| 0
| 16
| 12.89
|
CCC1=NOC2=CSN=C12
|
CCc1noc2csnc12
| false
|
CCC1CCC2CCCC12
|
c1noc2csnc12
| 154.194
| 39.059
| 1.8467
| 4
| 0
| 16
| 38.92
|
O=C1CCS(=O)(=O)C2OC12
|
O=C1CCS(=O)(=O)C2OC12
| true
|
CC1CCC(C)(C)C2CC12
|
O=C1CCS(=O)(=O)C2OC12
| 162.166
| 32.0718
| -0.9011
| 4
| 0
| 16
| 63.74
|
CC=CC1=CNC(S1)=NN
|
CC=Cc1c[nH]c(=NN)s1
| false
|
CCCC1CCC(CC)C1
|
N=c1[nH]ccs1
| 155.226
| 43.1281
| 0.8837
| 3
| 2
| 19
| 54.17
|
CC(N)C(C)CS(N)(=O)=O
|
CC(N)C(C)CS(N)(=O)=O
| true
|
CC(C)C(C)CC(C)(C)C
| 166.246
| 40.7876
| -0.7418
| 3
| 2
| 24
| 86.18
|
|
ON=C1C(=C)C=CS1(=O)=O
|
C=C1C=CS(=O)(=O)C1=NO
| false
|
CCC1C(C)CCC1(C)C
|
C=C1C=CS(=O)(=O)C1=N
| 159.166
| 36.4213
| 0.2724
| 4
| 1
| 15
| 66.73
|
CC1(C)CS(=O)(=O)C=NO1
|
CC1(C)CS(=O)(=O)C=NO1
| true
|
CC1(C)CCCC(C)(C)C1
|
O=S1(=O)C=NOCC1
| 163.198
| 37.4428
| 0.1533
| 4
| 0
| 19
| 55.73
|
NC(=O)CN1CS(=O)(=O)C1
|
NC(=O)CN1CS(=O)(=O)C1
| true
|
CC(C)CC1CC(C)(C)C1
|
O=S1(=O)CNC1
| 164.186
| 34.5542
| -1.8829
| 4
| 1
| 18
| 80.47
|
CC1NNS(=O)(=O)C1(C)C
|
CC1NNS(=O)(=O)C1(C)C
| true
|
CC1CCC(C)(C)C1(C)C
|
O=S1(=O)CCNN1
| 164.23
| 38.7322
| -0.4089
| 3
| 2
| 22
| 58.2
|
NC1=CC2=C(NC(=O)N2)S1
|
Nc1cc2[nH]c(=O)[nH]c2s1
| false
|
CC1CC2CC(C)CC2C1
|
O=c1[nH]c2ccsc2[nH]1
| 155.182
| 41.2088
| 0.4999
| 3
| 3
| 15
| 74.67
|
CC1=NC(=N)N(CC=O)S1
|
Cc1nc(=N)n(CC=O)s1
| false
|
CCCC1CC(C)CC1C
|
N=c1ncs[nH]1
| 157.198
| 36.7597
| -0.06861
| 5
| 1
| 17
| 58.74
|
NC(=N)C1=C2COC2=CS1
|
N=C(N)c1scc2c1CO2
| false
|
CC(C)C1CCC2CCC21
|
c1scc2c1CO2
| 154.194
| 39.6671
| 0.92457
| 3
| 2
| 16
| 59.1
|
CS(=O)(=O)N1N=COC1=C
|
C=C1OC=NN1S(C)(=O)=O
| false
|
CC1CCCC1C(C)(C)C
|
C=C1NN=CO1
| 162.17
| 35.3998
| -0.3073
| 4
| 0
| 16
| 58.97
|
COC1=C(C=CC)C=CS1
|
CC=Cc1ccsc1OC
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 154.234
| 45.579
| 2.7898
| 2
| 0
| 20
| 9.23
|
CC1=C2C3NC3CC2=CS1
|
Cc1scc2c1C1NC1C2
| false
|
CC1CCC2CC3CC3C12
|
c1scc2c1CC1NC21
| 151.234
| 42.4247
| 1.62552
| 2
| 1
| 19
| 21.94
|
CCC1=C(C)C(Cl)=C(C)S1
|
CCc1sc(C)c(Cl)c1C
| false
|
CCC1CC(C)C(C)C1C
|
c1ccsc1
| 174.696
| 48.181
| 3.58074
| 1
| 0
| 21
| 0
|
CC1=CNC(=S)NC1C=O
|
CC1=CNC(=S)NC1C=O
| true
|
CCC1CC(C)CCC1C
|
S=C1NC=CCN1
| 156.21
| 42.4784
| -0.0646
| 2
| 2
| 18
| 41.13
|
NC1=NSC2=C1OC(=C)C2
|
C=C1Cc2snc(N)c2O1
| false
|
CC1CC2CCC(C)C2C1
|
C=C1Cc2sncc2O1
| 154.194
| 39.9984
| 1.1739
| 4
| 1
| 16
| 48.14
|
CC1N(NCS1(=O)=O)C=N
|
CC1N(C=N)NCS1(=O)=O
| false
|
CCC1CCC(C)(C)C1C
|
O=S1(=O)CNNC1
| 163.202
| 37.0072
| -0.86803
| 4
| 2
| 19
| 73.26
|
CN1C2(C)CC2NS1(=O)=O
|
CN1C2(C)CC2NS1(=O)=O
| true
|
CC1C(C)(C)CC2CC21C
|
O=S1(=O)NC2CC2N1
| 162.214
| 36.6285
| -0.7028
| 2
| 1
| 20
| 49.41
|
NC1=C2SC(O)=CC2=CO1
|
Nc1occ2cc(O)sc12
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2cocc2s1
| 155.178
| 40.1682
| 1.7821
| 4
| 2
| 15
| 59.39
|
NS(=O)(=O)C(=N)N1CCC1
|
N=C(N1CCC1)S(N)(=O)=O
| false
|
CC(C1CCC1)C(C)(C)C
|
C1CNC1
| 163.202
| 37.0239
| -1.08463
| 3
| 2
| 19
| 87.25
|
O=S1(=O)OCCNC1C#C
|
C#CC1NCCOS1(=O)=O
| false
|
CCC1CCCCC1(C)C
|
O=S1(=O)CNCCO1
| 161.182
| 35.4955
| -1.1047
| 4
| 1
| 17
| 55.4
|
CC(C)CN1N=NSC1=O
|
CC(C)Cn1nnsc1=O
| false
|
CC(C)CC1CCCC1C
|
O=c1[nH]nns1
| 159.214
| 39.007
| 0.3558
| 5
| 0
| 19
| 47.78
|
CC1=C(SN=C1NO)C#C
|
C#Cc1snc(NO)c1C
| false
|
CCC1CCC(CC)C1C
|
c1cnsc1
| 154.194
| 40.1952
| 1.23392
| 4
| 2
| 16
| 45.15
|
NCCCOC1=CSC=C1
|
NCCCOc1ccsc1
| false
|
CCCCCC1CCCC1
|
c1ccsc1
| 157.238
| 43.4854
| 1.4757
| 3
| 1
| 21
| 35.25
|
CC1(C)C(N)C1S(O)(=O)=O
|
CC1(C)C(N)C1S(=O)(=O)O
| false
|
CC1C(C(C)(C)C)C1(C)C
|
C1CC1
| 165.214
| 37.093
| -0.3901
| 3
| 2
| 21
| 80.39
|
CCNC(=S)N(C)CCO
|
CCNC(=S)N(C)CCO
| true
|
CCCC(C)C(C)CCC
| 162.258
| 45.9905
| -0.1951
| 2
| 2
| 24
| 35.5
|
|
CC1(CC1)N(O)S(C)(=O)=O
|
CC1(N(O)S(C)(=O)=O)CC1
| false
|
CC(C(C)(C)C)C1(C)CC1
|
C1CC1
| 165.214
| 36.1083
| 0.1897
| 3
| 1
| 21
| 57.61
|
CCC=CN(O)C(=S)NC
|
CCC=CN(O)C(=S)NC
| true
|
CCCCC(C)C(C)CC
| 160.242
| 44.7142
| 1.1056
| 2
| 2
| 22
| 35.5
|
|
CCCN(N)C(=S)NC=C
|
C=CNC(=S)N(N)CCC
| false
|
CCCC(C)C(C)CCC
| 159.258
| 47.1151
| 0.5901
| 2
| 2
| 23
| 41.29
|
|
OS(=O)(=O)C1=CN=CC=N1
|
O=S(=O)(O)c1cnccn1
| false
|
CC(C)(C)C1CCCCC1
|
c1cnccn1
| 160.154
| 31.8466
| -0.2767
| 4
| 1
| 14
| 80.15
|
O=S1(=O)CC2(CC2O1)C#C
|
C#CC12CC1OS(=O)(=O)C2
| false
|
CCC12CC1CC(C)(C)C2
|
O=S1(=O)CC2CC2O1
| 158.178
| 34.5428
| -0.2617
| 3
| 0
| 16
| 43.37
|
NCCOC1=CSC=C1N
|
NCCOc1cscc1N
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 158.226
| 43.2808
| 0.6678
| 4
| 2
| 20
| 61.27
|
CCNC1=CC(=O)SN1C
|
CCNc1cc(=O)sn1C
| false
|
CCCC1CC(C)CC1C
|
O=c1cc[nH]s1
| 158.226
| 43.7237
| 0.8786
| 4
| 1
| 20
| 34.03
|
C=CC=CC1=CSC(=O)O1
|
C=CC=Cc1csc(=O)o1
| false
|
CCCCC1CCC(C)C1
|
O=c1occs1
| 154.19
| 42.086
| 1.9005
| 3
| 0
| 16
| 30.21
|
NCC(C=C)C1=CC=CS1
|
C=CC(CN)c1cccs1
| false
|
CCC(CC)C1CCCC1
|
c1ccsc1
| 153.25
| 46.3114
| 1.9764
| 2
| 1
| 21
| 26.02
|
[O-][N+](=O)C1=NC(C=O)=CS1
|
O=Cc1csc([N+](=O)[O-])n1
| false
|
CCC1CCC(C(C)C)C1
|
c1cscn1
| 158.138
| 34.1559
| 0.8638
| 5
| 0
| 12
| 73.1
|
CCC1=C(N=C(N)S1)C#N
|
CCc1sc(N)nc1C#N
| false
|
CCC1CC(C)CC1CC
|
c1cscn1
| 153.21
| 40.6194
| 1.15938
| 4
| 1
| 17
| 62.7
|
OCC1=C(SC=N1)C1CO1
|
OCc1ncsc1C1CO1
| false
|
CCC1CCCC1C1CC1
|
c1ncc(C2CO2)s1
| 157.194
| 36.7298
| 0.7067
| 4
| 1
| 17
| 45.65
|
CN=C1CN(C=O)C(=S)N1
|
CN=C1CN(C=O)C(=S)N1
| true
|
CCC1CC(C)C(CC)C1
|
N=C1CNC(=S)N1
| 157.198
| 41.8627
| -0.6388
| 3
| 1
| 17
| 44.7
|
OC1C=CC=C1S(O)(=O)=O
|
O=S(=O)(O)C1=CC=CC1O
| false
|
CC1CCCC1C(C)(C)C
|
C1=CCC=C1
| 162.166
| 34.7784
| -0.3112
| 3
| 2
| 16
| 74.6
|
CC1OC1C1=C(C)SC=N1
|
Cc1scnc1C1OC1C
| false
|
CC1CCCC1C1CC1C
|
c1nc(C2CO2)cs1
| 155.222
| 40.139
| 1.91132
| 3
| 0
| 19
| 25.42
|
CC#CC1=CSC(C)=C1N
|
CC#Cc1csc(C)c1N
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 151.234
| 46.0204
| 2.01012
| 2
| 1
| 19
| 26.02
|
O=S(=O)(C#C)C1=CCC=C1
|
C#CS(=O)(=O)C1=CCC=C1
| false
|
CCC(C)(C)C1CCCC1
|
C1=CCC=C1
| 154.19
| 39.5928
| 0.8357
| 2
| 0
| 16
| 34.14
|
CCC1CC(O)CS1(=O)=O
|
CCC1CC(O)CS1(=O)=O
| true
|
CCC1CC(C)CC1(C)C
|
O=S1(=O)CCCC1
| 164.226
| 38.4896
| -0.0556
| 3
| 1
| 22
| 54.37
|
C=COCC1=NC(=N)NS1
|
C=COCc1nc(=N)[nH]s1
| false
|
CCCCC1CCC(C)C1
|
N=c1ncs[nH]1
| 157.198
| 37.3054
| 0.61077
| 4
| 2
| 17
| 61.76
|
CCCC1=CNSC1=NN
|
CCCc1c[nH]sc1=NN
| false
|
CCCC1CCCC1CC
|
N=c1cc[nH]s1
| 157.242
| 42.4151
| 0.8031
| 3
| 2
| 21
| 54.17
|
CC1=C(N)SC(CO)=C1N
|
Cc1c(N)sc(CO)c1N
| false
|
CCC1CC(C)C(C)C1C
|
c1ccsc1
| 158.226
| 43.8036
| 0.71322
| 4
| 3
| 20
| 72.27
|
CC1(N)CNC(=S)NOC1
|
CC1(N)CNC(=S)NOC1
| true
|
CC1CCCC(C)(C)CC1
|
S=C1NCCCON1
| 161.23
| 42.2808
| -0.8869
| 3
| 3
| 21
| 59.31
|
O=CC1OCC2=C1C=NS2
|
O=CC1OCc2sncc21
| false
|
CCC1CCC2CCCC12
|
c1nsc2c1COC2
| 155.178
| 35.708
| 0.9133
| 4
| 0
| 15
| 39.19
|
CC(C)(C)N1C=CSC1=N
|
CC(C)(C)n1ccsc1=N
| false
|
CC1CCCC1C(C)(C)C
|
N=c1[nH]ccs1
| 156.254
| 43.1597
| 1.78407
| 3
| 1
| 22
| 28.78
|
CCN1N=CC2=NSC=C12
|
CCn1ncc2nscc21
| false
|
CCC1CCC2CCCC12
|
c1n[nH]c2csnc12
| 153.21
| 41.079
| 1.5127
| 4
| 0
| 17
| 30.71
|
O=S1(=O)C=CC=C1C1CO1
|
O=S1(=O)C=CC=C1C1CO1
| true
|
CC1(C)CCCC1C1CC1
|
O=S1(=O)C=CC=C1C1CO1
| 158.178
| 35.8828
| 0.2112
| 3
| 0
| 16
| 46.67
|
NCC(O)C1=CC(N)=CS1
|
NCC(O)c1cc(N)cs1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 158.226
| 42.7456
| 0.3224
| 4
| 3
| 20
| 72.27
|
CC(C=C)(C#N)S(C)(=O)=O
|
C=CC(C)(C#N)S(C)(=O)=O
| false
|
CCC(C)(CC)C(C)(C)C
| 159.21
| 39.0588
| 0.49928
| 3
| 0
| 19
| 57.93
|
|
NC1=CSC2=C1C=CN2O
|
Nc1csc2c1ccn2O
| false
|
CC1CCC2C(C)CCC12
|
c1cc2ccsc2[nH]1
| 154.194
| 41.4119
| 1.5223
| 4
| 2
| 16
| 51.18
|
CC1(N)CC1C1=NN=CS1
|
CC1(N)CC1c1nncs1
| false
|
CC1(C)CC1C1CCCC1
|
c1nnc(C2CC2)s1
| 155.226
| 39.8594
| 0.7428
| 4
| 1
| 19
| 51.8
|
CCCC1=C(N)SC=C1C
|
CCCc1c(C)csc1N
| false
|
CCCC1C(C)CCC1C
|
c1ccsc1
| 155.266
| 47.4634
| 2.59122
| 2
| 1
| 23
| 26.02
|
CCOC1=CN(C)C=C1Cl
|
CCOc1cn(C)cc1Cl
| false
|
CCCC1CC(C)CC1C
|
c1cc[nH]c1
| 159.616
| 41.592
| 2.0772
| 2
| 0
| 20
| 14.16
|
CN1SC=C(C2CC2)C1=N
|
Cn1scc(C2CC2)c1=N
| false
|
CC1CCC(C2CC2)C1C
|
N=c1[nH]scc1C1CC1
| 154.238
| 41.1197
| 1.44347
| 3
| 1
| 20
| 28.78
|
CC1CS(=O)(=O)NC(C)=N1
|
CC1=NC(C)CS(=O)(=O)N1
| false
|
CC1CC(C)CC(C)(C)C1
|
O=S1(=O)CCN=CN1
| 162.214
| 39.4935
| -0.2737
| 3
| 1
| 20
| 58.53
|
CC(O)C1=CCOS1(=O)=O
|
CC(O)C1=CCOS1(=O)=O
| true
|
CC(C)C1CCCC1(C)C
|
O=S1(=O)C=CCO1
| 164.182
| 34.6356
| -0.3889
| 4
| 1
| 18
| 63.6
|
CC1C=NN=CCS1(=O)=O
|
CC1C=NN=CCS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
O=S1(=O)CC=NN=CC1
| 160.198
| 40.2328
| -0.1401
| 4
| 0
| 18
| 58.86
|
O=CS(=O)(=O)C1=NN=CC1
|
O=CS(=O)(=O)C1=NN=CC1
| true
|
CCC(C)(C)C1CCCC1
|
C1=NN=CC1
| 160.154
| 36.2143
| -0.6206
| 5
| 0
| 14
| 75.93
|
CC1=NC=CC2=CSN=C12
|
Cc1nccc2csnc12
| false
|
CC1CCCC2CCCC12
|
c1cc2csnc2cn1
| 150.206
| 42.152
| 1.99972
| 3
| 0
| 16
| 25.78
|
OCCCNC(=S)NC=C
|
C=CNC(=S)NCCCO
| false
|
CCCCCC(C)CCC
| 160.242
| 45.6362
| -0.0236
| 2
| 3
| 22
| 44.29
|
|
CC#CS(=O)(=O)C=CC=C
|
C=CC=CS(=O)(=O)C#CC
| false
|
CCCCC(C)(C)CCC
| 156.206
| 41.7068
| 1.0817
| 2
| 0
| 18
| 34.14
|
|
CCC1=C(C)N(C)C=C1Cl
|
CCc1c(Cl)cn(C)c1C
| false
|
CCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 157.644
| 44.538
| 2.54932
| 1
| 0
| 22
| 4.93
|
C=CC1=CC2=C(N1)SN=C2
|
C=Cc1cc2cnsc2[nH]1
| false
|
CCC1CC2CCCC2C1
|
c1cc2cnsc2[nH]1
| 150.206
| 44.0617
| 2.2674
| 2
| 1
| 16
| 28.68
|
NC1=NSC=C1NC1CC1
|
Nc1nscc1NC1CC1
| false
|
CC1CCCC1CC1CC1
|
c1nscc1NC1CC1
| 155.226
| 43.1711
| 1.2996
| 4
| 2
| 19
| 50.94
|
C=C1OCC(C=O)S1(=O)=O
|
C=C1OCC(C=O)S1(=O)=O
| true
|
CCC1CCC(C)C1(C)C
|
C=C1OCCS1(=O)=O
| 162.166
| 33.8638
| -0.5299
| 4
| 0
| 16
| 60.44
|
S=C1NC2CCC(CC2)N1
|
S=C1NC2CCC(CC2)N1
| true
|
CC1CC2CCC(CC2)C1
|
S=C1NC2CCC(CC2)N1
| 156.254
| 44.9134
| 0.7753
| 1
| 2
| 22
| 24.06
|
CN1C(=N)C=CC(Cl)=C1N
|
Cn1c(N)c(Cl)ccc1=N
| false
|
CC1CCC(C)C(C)C1C
|
N=c1cccc[nH]1
| 157.604
| 40.6901
| 0.74017
| 3
| 2
| 18
| 54.8
|
ClC1=CC(=N)OC=C1C#N
|
N#Cc1coc(=N)cc1Cl
| false
|
CCC1CCC(C)CC1C
|
N=c1cccco1
| 154.556
| 34.2877
| 1.28415
| 3
| 1
| 13
| 60.78
|
ClC1=C(SC=C1C=C)C#N
|
C=Cc1csc(C#N)c1Cl
| false
|
CCC1CCC(CC)C1C
|
c1ccsc1
| 169.636
| 44.135
| 2.91618
| 2
| 0
| 14
| 23.79
|
CN1CC(=C)CCNC1=S
|
C=C1CCNC(=S)N(C)C1
| false
|
CC1CCCC(C)C(C)C1
|
C=C1CCNC(=S)NC1
| 156.254
| 46.9877
| 0.7526
| 1
| 1
| 22
| 15.27
|
O=C1NSC(NCC#C)=N1
|
C#CCNc1nc(=O)[nH]s1
| false
|
CCCCC1CCC(C)C1
|
O=c1ncs[nH]1
| 155.182
| 40.0574
| -0.1235
| 4
| 2
| 15
| 57.78
|
CNN(C)C(=S)NCC#N
|
CNN(C)C(=S)NCC#N
| true
|
CCCCC(C)C(C)CC
| 158.23
| 43.0364
| -0.54932
| 3
| 2
| 20
| 51.09
|
|
NN1CC=CC=CS1(=O)=O
|
NN1CC=CC=CS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
O=S1(=O)C=CC=CCN1
| 160.198
| 38.0932
| -0.4246
| 3
| 1
| 18
| 63.4
|
CN(N1CC1C#C)C(N)=S
|
C#CC1CN1N(C)C(N)=S
| false
|
CCC1CC1C(C)C(C)C
|
C1CN1
| 155.226
| 43.8754
| -0.6058
| 2
| 1
| 19
| 32.27
|
CC(C)=C1NC(=S)NC1=N
|
CC(C)=C1NC(=S)NC1=N
| true
|
CC1CC(C)C(C(C)C)C1
|
C=C1NC(=S)NC1=N
| 155.226
| 44.9701
| 0.73527
| 2
| 3
| 19
| 47.91
|
CN1CCC1C1=NC=CS1
|
CN1CCC1c1nccs1
| false
|
CC1CCC1C1CCCC1
|
c1csc(C2CCN2)n1
| 154.238
| 42.102
| 1.5197
| 3
| 0
| 20
| 16.13
|
CC1NC=NC2=C1SN=C2
|
CC1NC=Nc2cnsc21
| false
|
CC1CCCC2CCCC12
|
C1=Nc2cnsc2CN1
| 153.21
| 41.8167
| 1.4671
| 4
| 1
| 17
| 37.28
|
O=CNN=CS(=O)(=O)C#C
|
C#CS(=O)(=O)C=NNC=O
| false
|
CCCCCC(C)(C)CC
| 160.154
| 35.4445
| -1.3188
| 4
| 1
| 14
| 75.6
|
|
CC(C)(O)C1=NC(=N)NS1
|
CC(C)(O)c1nc(=N)[nH]s1
| false
|
CC1CCC(C(C)(C)C)C1
|
N=c1ncs[nH]1
| 159.214
| 37.5642
| 0.17807
| 4
| 3
| 19
| 72.76
|
C=CN1OS(=O)(=O)CC1=N
|
C=CN1OS(=O)(=O)CC1=N
| true
|
CCC1CC(C)(C)CC1C
|
N=C1CS(=O)(=O)ON1
| 162.17
| 34.6345
| -0.31583
| 4
| 1
| 16
| 70.46
|
CN1CS(=O)(=O)COC=N1
|
CN1CS(=O)(=O)COC=N1
| true
|
CC1CCCCC(C)(C)C1
|
O=S1(=O)CNN=COC1
| 164.186
| 35.9938
| -0.7785
| 5
| 0
| 18
| 58.97
|
CC(C)(C)S(=O)(=O)C(N)=O
|
CC(C)(C)S(=O)(=O)C(N)=O
| true
|
CC(C)C(C)(C)C(C)(C)C
| 165.214
| 38.2562
| 0.2784
| 3
| 1
| 21
| 77.23
|
|
C#CCC1=CSN=C1C#C
|
C#CCc1csnc1C#C
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 147.202
| 42.586
| 1.3001
| 2
| 0
| 15
| 12.89
|
CC(=O)C1CNNC(=S)N1
|
CC(=O)C1CNNC(=S)N1
| true
|
CC1CCCC(C(C)C)C1
|
S=C1NCCNN1
| 159.214
| 41.3411
| -1.0737
| 3
| 3
| 19
| 53.16
|
O=S1(=O)CCC2=CNN=C12
|
O=S1(=O)CCc2c[nH]nc21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)CCc2c[nH]nc21
| 158.182
| 34.3445
| -0.2605
| 3
| 1
| 16
| 62.82
|
CC#CS(=O)(=O)NNC=O
|
CC#CS(=O)(=O)NNC=O
| true
|
CCCCC(C)(C)CCC
| 162.17
| 34.7052
| -1.4524
| 3
| 2
| 16
| 75.27
|
|
CN1CC2=C(C1)SC(=O)O2
|
CN1Cc2oc(=O)sc2C1
| false
|
CC1CC2CC(C)CC2C1
|
O=c1oc2c(s1)CNC2
| 157.194
| 38.026
| 0.6467
| 4
| 0
| 17
| 33.45
|
COC1CN(C1)C(=S)NN
|
COC1CN(C(=S)NN)C1
| false
|
CCC1CC(C(C)CC)C1
|
C1CNC1
| 161.23
| 42.2911
| -0.9348
| 3
| 2
| 21
| 50.52
|
CC12CN1C(=S)N(O)CC2
|
CC12CCN(O)C(=S)N1C2
| false
|
CC1CCC2(C)CC2C1C
|
S=C1NCCC2CN12
| 158.226
| 40.8185
| 0.4405
| 2
| 1
| 20
| 26.48
|
CNCCNC1=CSN=C1
|
CNCCNc1cnsc1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 157.242
| 44.5304
| 0.7744
| 4
| 2
| 21
| 36.95
|
CN1C=C(Cl)C(CCO)=N1
|
Cn1cc(Cl)c(CCO)n1
| false
|
CCCC1CC(C)CC1C
|
c1cn[nH]c1
| 160.604
| 39.0078
| 0.6083
| 3
| 1
| 19
| 38.05
|
C=C1CONC(=S)NN=C1
|
C=C1C=NNC(=S)NOC1
| false
|
CC1CCCC(C)CCC1
|
C=C1C=NNC(=S)NOC1
| 157.198
| 42.4534
| -0.0623
| 3
| 2
| 17
| 45.65
|
CC1NCC2=CSC(O)=C12
|
CC1NCc2csc(O)c21
| false
|
CC1CCC2CCC(C)C12
|
c1scc2c1CNC2
| 155.222
| 41.2385
| 1.6179
| 3
| 2
| 19
| 32.26
|
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