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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCCN=C(N)S(O)(=O)=O
|
CCCN=C(N)S(=O)(=O)O
| false
|
CCCCC(C)C(C)(C)C
| 166.202
| 38.329
| -0.4011
| 3
| 2
| 20
| 92.75
|
|
O=CC12CS(=O)(=O)CC1O2
|
O=CC12CS(=O)(=O)CC1O2
| true
|
CCC12CC1CC(C)(C)C2
|
O=S1(=O)CC2OC2C1
| 162.166
| 32.3218
| -1.2487
| 4
| 0
| 16
| 63.74
|
CN1NC(CNC1=S)C#N
|
CN1NC(C#N)CNC1=S
| false
|
CCC1CCC(C)C(C)C1
|
S=C1NCCNN1
| 156.214
| 40.9004
| -0.79692
| 3
| 2
| 18
| 51.09
|
O1C=CC=C1C1=CC=CS1
|
c1coc(-c2cccs2)c1
| false
|
C1CCC(C2CCCC2)C1
|
c1coc(-c2cccs2)c1
| 150.202
| 42.021
| 3.0081
| 2
| 0
| 16
| 13.14
|
CC1CC1NC(=S)NC=C
|
C=CNC(=S)NC1CC1C
| false
|
CCCC(C)CC1CC1C
|
C1CC1
| 156.254
| 46.6354
| 1.0024
| 1
| 2
| 22
| 24.06
|
NNS(=O)(=O)CC#CC#C
|
C#CC#CCS(=O)(=O)NN
| false
|
CCCCCC(C)(C)CC
| 158.182
| 37.7189
| -1.5839
| 3
| 2
| 16
| 72.19
|
|
C=C1CNC2=C(C1)SC=N2
|
C=C1CNc2ncsc2C1
| false
|
CC1CCC2CCCC2C1
|
C=C1CNc2ncsc2C1
| 152.222
| 43.4477
| 1.6673
| 3
| 1
| 18
| 24.92
|
C(C1CCC1)C1=NSC=N1
|
c1nc(CC2CCC2)ns1
| false
|
C1CCC(CC2CCC2)C1
|
c1nc(CC2CCC2)ns1
| 154.238
| 40.954
| 1.8807
| 3
| 0
| 20
| 25.78
|
N#CCN1CC2=CSN=C12
|
N#CCN1Cc2csnc21
| false
|
CCCC1CC2CCCC12
|
c1snc2c1CN2
| 151.194
| 38.777
| 0.98668
| 4
| 0
| 15
| 39.92
|
COC1=CC2=C(C1)N=CS2
|
COC1=Cc2scnc2C1
| false
|
CCC1CC2CCCC2C1
|
C1=Cc2scnc2C1
| 153.206
| 40.804
| 1.6865
| 3
| 0
| 17
| 22.12
|
CN1NC(=O)C2=C1SN=C2
|
Cn1[nH]c(=O)c2cnsc21
| false
|
CC1CC(C)C2CCCC12
|
O=c1[nH][nH]c2sncc12
| 155.182
| 39.2117
| 0.3231
| 4
| 1
| 15
| 50.68
|
CC1C2CC(O)S(=O)(=O)N12
|
CC1C2CC(O)S(=O)(=O)N12
| true
|
CC1C2CC(C)C(C)(C)C12
|
O=S1(=O)CCC2CN21
| 163.198
| 34.6326
| -0.889
| 3
| 1
| 19
| 57.38
|
C1C2C=CC3=C(C=CS3)N12
|
C1=CC2CN2c2ccsc21
| false
|
C1CC2CCC3CC3C2C1
|
C1=CC2CN2c2ccsc21
| 149.218
| 44.487
| 1.9635
| 2
| 0
| 17
| 3.01
|
CCC(O)C1=NSC=C1C
|
CCC(O)c1nscc1C
| false
|
CCC(C)C1CCCC1C
|
c1cnsc1
| 157.238
| 42.1018
| 1.89492
| 3
| 1
| 21
| 33.12
|
CC1=NC2=C(S1)C(O)=CN2
|
Cc1nc2[nH]cc(O)c2s1
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2scnc2[nH]1
| 154.194
| 40.3725
| 1.63842
| 3
| 2
| 16
| 48.91
|
CN1C=C2SNC(=O)C2=C1
|
Cn1cc2s[nH]c(=O)c2c1
| false
|
CC1CC2CCC(C)C2C1
|
O=c1[nH]sc2c[nH]cc12
| 154.194
| 41.4167
| 0.9281
| 3
| 1
| 16
| 37.79
|
CNC(=O)C1=CC(C)=NS1
|
CNC(=O)c1cc(C)ns1
| false
|
CCC(C)C1CCC(C)C1
|
c1cnsc1
| 156.21
| 40.2412
| 0.81112
| 3
| 1
| 18
| 41.99
|
NS(=O)(=O)OC1CC=CC1
|
NS(=O)(=O)OC1CC=CC1
| true
|
CC(C)(C)CC1CCCC1
|
C1=CCCC1
| 163.198
| 36.3542
| -0.0749
| 3
| 1
| 19
| 69.39
|
CC1OS(=O)(=O)C=C1CN
|
CC1OS(=O)(=O)C=C1CN
| true
|
CCC1CC(C)(C)CC1C
|
O=S1(=O)C=CCO1
| 163.198
| 36.6042
| -0.4225
| 4
| 1
| 19
| 69.39
|
NC(=O)C#CS(=O)(=O)C=C
|
C=CS(=O)(=O)C#CC(N)=O
| false
|
CCC(C)(C)CCC(C)C
| 159.166
| 36.0872
| -1.0091
| 3
| 1
| 15
| 77.23
|
|
CC1NC(=S)NC=CC1N
|
CC1NC(=S)NC=CC1N
| true
|
CC1CCCC(C)C(C)C1
|
S=C1NC=CCCN1
| 157.242
| 45.4468
| -0.3064
| 2
| 3
| 21
| 50.08
|
CC(C)C=CCS(O)(=O)=O
|
CC(C)C=CCS(=O)(=O)O
| false
|
CC(C)CCCC(C)(C)C
| 164.226
| 40.3936
| 1.0864
| 2
| 1
| 22
| 54.37
|
|
CC(O)CN(N=C)C(N)=S
|
C=NN(CC(C)O)C(N)=S
| false
|
CCC(CC(C)C)C(C)C
| 161.23
| 44.7212
| -0.4716
| 3
| 2
| 21
| 61.85
|
|
COC1=CSC(CC=O)=N1
|
COc1csc(CC=O)n1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 157.194
| 38.434
| 0.8931
| 4
| 0
| 17
| 39.19
|
NS(=O)(=O)NC1C=CC=C1
|
NS(=O)(=O)NC1C=CC=C1
| true
|
CC(C)(C)CC1CCCC1
|
C1=CCC=C1
| 160.198
| 38.3109
| -0.7259
| 2
| 2
| 18
| 72.19
|
CC12CC(C1)C1=C2N=NS1
|
CC12CC(C1)c1snnc12
| false
|
CC12CC(C1)C1CCCC12
|
C1C2CC1c1snnc12
| 152.222
| 39.236
| 1.6868
| 3
| 0
| 18
| 25.78
|
CNN=C1SNC=C1C#C
|
C#Cc1c[nH]sc1=NNC
| false
|
CCCC1CCCC1CC
|
N=c1cc[nH]s1
| 153.21
| 41.2274
| 0.0926
| 3
| 2
| 17
| 40.18
|
COCC#CC1=CSC=N1
|
COCC#Cc1cscn1
| false
|
CCCCCC1CCCC1
|
c1cscn1
| 153.206
| 40.868
| 1.141
| 3
| 0
| 17
| 22.12
|
COC(C)(C)C1=CN=CS1
|
COC(C)(C)c1cncs1
| false
|
CCC(C)(C)C1CCCC1
|
c1cscn1
| 157.238
| 42.149
| 2.0246
| 3
| 0
| 21
| 22.12
|
CC(C)NS(=O)(=O)C1CN1
|
CC(C)NS(=O)(=O)C1CN1
| true
|
CC(C)CC(C)(C)C1CC1
|
C1CN1
| 164.23
| 38.9822
| -0.7565
| 3
| 2
| 22
| 68.11
|
OCC(C#C)S(=O)(=O)C=C
|
C#CC(CO)S(=O)(=O)C=C
| false
|
CCC(CC)C(C)(C)CC
| 160.194
| 38.8236
| -0.4612
| 3
| 1
| 18
| 54.37
|
|
CC(C=O)C1=NSN=C1C
|
Cc1nsnc1C(C)C=O
| false
|
CCC(C)C1CCCC1C
|
c1cnsn1
| 156.21
| 39.125
| 1.14892
| 4
| 0
| 18
| 42.85
|
C=CN1CS(=O)(=O)CC1=N
|
C=CN1CS(=O)(=O)CC1=N
| true
|
CCC1CC(C)(C)CC1C
|
N=C1CS(=O)(=O)CN1
| 160.198
| 38.4165
| -0.20493
| 3
| 1
| 18
| 61.23
|
NC(=S)N1CCC(=O)N=C1
|
NC(=S)N1C=NC(=O)CC1
| false
|
CC1CCC(C(C)C)CC1
|
O=C1CCNC=N1
| 157.198
| 41.6074
| -0.5094
| 2
| 1
| 17
| 58.69
|
C=CC1CC2=CNSC2=N1
|
C=CC1CC2=CNSC2=N1
| true
|
CCC1CC2CCCC2C1
|
C1=C2CCN=C2SN1
| 152.222
| 44.8467
| 1.4785
| 3
| 1
| 18
| 24.39
|
CCN=C1N(N)OC=C1Cl
|
CCN=c1c(Cl)con1N
| false
|
CCCC1C(C)CCC1C
|
N=c1cco[nH]1
| 161.592
| 37.9624
| 0.3689
| 4
| 1
| 18
| 56.45
|
CC(C)S(=O)(=O)C(C)(C)O
|
CC(C)S(=O)(=O)C(C)(C)O
| true
|
CC(C)C(C)(C)C(C)(C)C
| 166.242
| 40.3536
| 0.538
| 3
| 1
| 24
| 54.37
|
|
CCN(C)C1=NNC(=O)S1
|
CCN(C)c1n[nH]c(=O)s1
| false
|
CCC(C)C1CCC(C)C1
|
O=c1[nH]ncs1
| 159.214
| 41.6787
| 0.2875
| 4
| 1
| 19
| 48.99
|
NC=NC1CS(=O)(=O)C1O
|
NC=NC1CS(=O)(=O)C1O
| true
|
CCCC1CC(C)(C)C1C
|
O=S1(=O)CCC1
| 164.186
| 36.261
| -1.9112
| 4
| 2
| 18
| 92.75
|
O=S1(=O)CC=CC2NC2C1
|
O=S1(=O)CC=CC2NC2C1
| true
|
CC1(C)CCCC2CC2C1
|
O=S1(=O)CC=CC2NC2C1
| 159.21
| 38.5055
| -0.6886
| 3
| 1
| 19
| 56.08
|
CC(=O)N=C1C=CSN1N
|
CC(=O)N=c1ccsn1N
| false
|
CC(C)CC1CCCC1C
|
N=c1ccs[nH]1
| 157.198
| 38.7034
| -0.2894
| 4
| 1
| 17
| 60.38
|
O=CCC1CNC(=S)NC1
|
O=CCC1CNC(=S)NC1
| true
|
CCCC1CCC(C)CC1
|
S=C1NCCCN1
| 158.226
| 42.7744
| -0.3307
| 2
| 2
| 20
| 41.13
|
CN1C(N)=CC(Cl)=C1C=C
|
C=Cc1c(Cl)cc(N)n1C
| false
|
CCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 156.616
| 44.9264
| 1.9037
| 2
| 1
| 19
| 30.95
|
C1COC(O1)C1=CN=CS1
|
c1ncc(C2OCCO2)s1
| false
|
C1CCC(C2CCCC2)C1
|
c1ncc(C2OCCO2)s1
| 157.194
| 36.759
| 1.1885
| 4
| 0
| 17
| 31.35
|
CC(O)C1=C(Cl)C(N)=CN1
|
CC(O)c1[nH]cc(N)c1Cl
| false
|
CC(C)C1CCC(C)C1C
|
c1cc[nH]c1
| 160.604
| 40.8489
| 1.3036
| 2
| 3
| 19
| 62.04
|
CCC1=C(C)SC(O)=C1Cl
|
CCc1c(C)sc(O)c1Cl
| false
|
CCC1C(C)CC(C)C1C
|
c1ccsc1
| 176.668
| 45.1088
| 2.97792
| 2
| 1
| 19
| 20.23
|
C=CC(=C)S(=O)(=O)CC#C
|
C#CCS(=O)(=O)C(=C)C=C
| false
|
CCCC(C)(C)C(C)CC
| 156.206
| 41.9568
| 0.7341
| 2
| 0
| 18
| 34.14
|
|
CC12CN1S(=O)(=O)CC=C2
|
CC12C=CCS(=O)(=O)N1C2
| false
|
CC1(C)CCCC2(C)CC12
|
O=S1(=O)CC=CC2CN21
| 159.21
| 38.0378
| -0.0397
| 2
| 0
| 19
| 37.15
|
CNC1=C(Cl)C=C(O1)C#C
|
C#Cc1cc(Cl)c(NC)o1
| false
|
CCC1CC(C)C(CC)C1
|
c1ccoc1
| 155.584
| 41.1997
| 1.956
| 2
| 1
| 16
| 25.17
|
CC=CC1=C(Cl)C(=O)NN1
|
CC=Cc1[nH][nH]c(=O)c1Cl
| false
|
CCCC1CCC(C)C1C
|
O=c1cc[nH][nH]1
| 158.588
| 41.1314
| 1.3895
| 1
| 2
| 17
| 48.65
|
CC1=CN=C(C#N)S1(=O)=O
|
CC1=CN=C(C#N)S1(=O)=O
| true
|
CCC1CCC(C)C1(C)C
|
O=S1(=O)C=CN=C1
| 156.166
| 35.7248
| 0.19818
| 4
| 0
| 14
| 70.29
|
CC(CO)C1=CSC(C)=C1
|
Cc1cc(C(C)CO)cs1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 156.25
| 44.5568
| 2.15232
| 2
| 1
| 22
| 20.23
|
NC1CC11CNS(=O)(=O)N1
|
NC1CC12CNS(=O)(=O)N2
| false
|
CC1CC12CCC(C)(C)C2
|
O=S1(=O)NCC2(CC2)N1
| 163.202
| 35.3816
| -2.1062
| 3
| 3
| 19
| 84.22
|
CCNC(=S)N1CC=CC1
|
CCNC(=S)N1CC=CC1
| true
|
CCCC(C)C1CCCC1
|
C1=CCNC1
| 156.254
| 46.9877
| 0.7526
| 1
| 1
| 22
| 15.27
|
CCNS(=O)(=O)NCCN
|
CCNS(=O)(=O)NCCN
| true
|
CCCCC(C)(C)CCC
| 167.234
| 39.6536
| -1.611
| 3
| 3
| 23
| 84.22
|
|
CCC1(C)CNC(=S)N1C
|
CCC1(C)CNC(=S)N1C
| true
|
CCC1(C)CCC(C)C1C
|
S=C1NCCN1
| 158.27
| 47.0597
| 0.975
| 1
| 1
| 24
| 15.27
|
NC1=C(N)C2=C(OC=C2)S1
|
Nc1sc2occc2c1N
| false
|
CC1CC2CCCC2C1C
|
c1cc2ccsc2o1
| 154.194
| 42.9158
| 1.6587
| 4
| 2
| 16
| 65.18
|
CC(C)NC1=CSC(C)=C1
|
Cc1cc(NC(C)C)cs1
| false
|
CC(C)CC1CCC(C)C1
|
c1ccsc1
| 155.266
| 47.8147
| 2.87682
| 2
| 1
| 23
| 12.03
|
CC1CN1CC1=NC=NS1
|
CC1CN1Cc1ncns1
| false
|
CC1CC1CC1CCCC1
|
c1nsc(CN2CC2)n1
| 155.226
| 39.781
| 0.7422
| 4
| 0
| 19
| 28.79
|
CCN=C1SC=C(C)N1O
|
CCN=c1scc(C)n1O
| false
|
CCCC1CCC(C)C1C
|
N=c1[nH]ccs1
| 158.226
| 40.3345
| 1.01592
| 4
| 1
| 20
| 37.52
|
CN(C=O)C1=CN=C(C)S1
|
Cc1ncc(N(C)C=O)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 156.21
| 41.318
| 1.04412
| 3
| 0
| 18
| 33.2
|
NC1C=CC2=CSC(O)=C12
|
NC1C=Cc2csc(O)c21
| false
|
CC1CCC2CCC(C)C12
|
C1=Cc2cscc2C1
| 153.206
| 41.9462
| 1.4803
| 3
| 2
| 17
| 46.25
|
CC=CCOS(=O)(=O)CO
|
CC=CCOS(=O)(=O)CO
| true
|
CCCCCC(C)(C)CC
| 166.198
| 36.7716
| -0.1413
| 4
| 1
| 20
| 63.6
|
|
N#CC1=C(SC=C1)C1CC1
|
N#Cc1ccsc1C1CC1
| false
|
CCC1CCCC1C1CC1
|
c1csc(C2CC2)c1
| 149.218
| 41.009
| 2.49718
| 2
| 0
| 17
| 23.79
|
CC1=C(C=CCO)C=CS1
|
Cc1sccc1C=CCO
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 154.234
| 45.1758
| 2.06202
| 2
| 1
| 20
| 20.23
|
ClC1=CN=CC(=C1)N1CC1
|
Clc1cncc(N2CC2)c1
| false
|
CC1CCCC(C2CC2)C1
|
c1cncc(N2CC2)c1
| 154.6
| 41.46
| 1.555
| 2
| 0
| 17
| 15.9
|
CNN=CS(=O)(=O)CCO
|
CNN=CS(=O)(=O)CCO
| true
|
CCCCC(C)(C)CCC
| 166.202
| 38.4243
| -1.4438
| 5
| 2
| 20
| 78.76
|
|
C=CC=C1OC=CS1(=O)=O
|
C=CC=C1OC=CS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
C=C1OC=CS1(=O)=O
| 158.178
| 37.4248
| 0.93
| 3
| 0
| 16
| 43.37
|
O=C1NC2=C(S1)N1CC2C1
|
O=c1[nH]c2c(s1)N1CC2C1
| false
|
CC1CC2C3CC(C3)C2C1
|
O=c1[nH]c2c(s1)N1CC2C1
| 154.194
| 39.8937
| 0.3536
| 3
| 1
| 16
| 36.1
|
C1C2CC3=C(NC12)SC=C3
|
c1cc2c(s1)NC1CC1C2
| false
|
C1CC2CC3CC3CC2C1
|
c1cc2c(s1)NC1CC1C2
| 151.234
| 43.5407
| 2.1046
| 2
| 1
| 19
| 12.03
|
NC1C(=N)NC2=C1C=CS2
|
N=C1Nc2sccc2C1N
| false
|
CC1CC2CCCC2C1C
|
N=C1Cc2ccsc2N1
| 153.21
| 42.5968
| 1.15067
| 3
| 3
| 17
| 61.9
|
CCOC1=NSC(C=C)=N1
|
C=Cc1nc(OCC)ns1
| false
|
CCCC1CCC(CC)C1
|
c1ncsn1
| 156.21
| 41.169
| 1.5798
| 4
| 0
| 18
| 35.01
|
COC1=NSN=C1C(C)N
|
COc1nsnc1C(C)N
| false
|
CCC1CCCC1C(C)C
|
c1cnsn1
| 159.214
| 39.0634
| 0.5664
| 5
| 1
| 19
| 61.03
|
O=C1NC(=S)NC=CC=C1
|
O=C1C=CC=CNC(=S)N1
| false
|
CC1CCCCCC(C)C1
|
O=C1C=CC=CNC(=S)N1
| 154.194
| 42.1564
| 0.0606
| 2
| 2
| 16
| 41.13
|
C1CC2=C(C=CO1)N=NS2
|
C1=Cc2nnsc2CCO1
| false
|
C1CCC2CCCC2CC1
|
C1=Cc2nnsc2CCO1
| 154.194
| 38.599
| 1.0815
| 4
| 0
| 16
| 35.01
|
CNC1=C(Cl)C=C(CO)N1
|
CNc1[nH]c(CO)cc1Cl
| false
|
CCC1CC(C)C(CC)C1
|
c1cc[nH]c1
| 160.604
| 41.2722
| 1.2021
| 2
| 3
| 19
| 48.05
|
N1C=NC(=N1)C1=CSC=C1
|
c1nc(-c2ccsc2)n[nH]1
| false
|
C1CCC(C2CCCC2)C1
|
c1nc(-c2ccsc2)n[nH]1
| 151.194
| 39.6957
| 1.5332
| 3
| 1
| 15
| 41.57
|
NCCCOC1=CN=NS1
|
NCCCOc1cnns1
| false
|
CCCCCC1CCCC1
|
c1csnn1
| 159.214
| 39.0754
| 0.2657
| 5
| 1
| 19
| 61.03
|
C(CC1=CC=NS1)C1CC1
|
c1cc(CCC2CC2)sn1
| false
|
C1CCC(CCC2CC2)C1
|
c1cc(CCC2CC2)sn1
| 153.25
| 43.159
| 2.4857
| 2
| 0
| 21
| 12.89
|
CCC(C(C)O)S(O)(=O)=O
|
CCC(C(C)O)S(=O)(=O)O
| false
|
CCC(C(C)C)C(C)(C)C
| 168.214
| 37.3084
| 0.0336
| 3
| 2
| 22
| 74.6
|
|
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
| 164.226
| 39.5338
| 0.2545
| 3
| 0
| 22
| 51.21
|
|
CCC1=C(SC=C1)C(N)=N
|
CCc1ccsc1C(=N)N
| false
|
CCC1CCCC1C(C)C
|
c1ccsc1
| 154.238
| 44.7131
| 1.59457
| 2
| 2
| 20
| 49.87
|
ClC1=C2COC(=C)N2N=C1
|
C=C1OCc2c(Cl)cnn21
| false
|
CC1CCC2C(C)CCC12
|
C=C1OCc2ccnn21
| 156.572
| 37.356
| 1.4949
| 3
| 0
| 15
| 27.05
|
CCON=CCNC(N)=S
|
CCON=CCNC(N)=S
| true
|
CCCCCCCC(C)C
| 161.23
| 44.9061
| -0.1581
| 3
| 2
| 21
| 59.64
|
|
CNS(=O)(=O)N(N)C(C)=C
|
C=C(C)N(N)S(=O)(=O)NC
| false
|
CCC(C)(C)C(C)C(C)C
| 165.218
| 38.8199
| -0.8401
| 3
| 2
| 21
| 75.43
|
|
OCC1=CNC2=CSC=C12
|
OCc1c[nH]c2cscc12
| false
|
CCC1CCC2CCCC12
|
c1cc2cscc2[nH]1
| 153.206
| 42.0985
| 1.7217
| 2
| 2
| 17
| 36.02
|
CC(O)CN1SC(=O)C=C1
|
CC(O)Cn1ccc(=O)s1
| false
|
CC(C)CC1CCC(C)C1
|
O=c1cc[nH]s1
| 159.21
| 40.2598
| 0.2906
| 4
| 1
| 19
| 42.23
|
ClC1=C2OCC=NN2C=C1
|
Clc1ccn2c1OCC=N2
| false
|
CC1CCC2CCCCC12
|
C1=Nn2cccc2OC1
| 156.572
| 38.827
| 1.3678
| 3
| 0
| 15
| 26.52
|
OCC12CC1NNS2(=O)=O
|
O=S1(=O)NNC2CC21CO
| false
|
CCC12CC1CCC2(C)C
|
O=S1(=O)NNC2CC21
| 164.186
| 33.413
| -2.0726
| 4
| 3
| 18
| 78.43
|
NCC1CC2=C(O1)N=NS2
|
NCC1Cc2snnc2O1
| false
|
CCC1CC2CCCC2C1
|
C1Cc2snnc2O1
| 157.198
| 37.0834
| -0.1997
| 5
| 1
| 17
| 61.03
|
NC=NCS(=O)(=O)CCO
|
NC=NCS(=O)(=O)CCO
| true
|
CCCCC(C)(C)CCC
| 166.202
| 38.419
| -1.662
| 4
| 2
| 20
| 92.75
|
|
O=S1(=O)CCC2C=COC12
|
O=S1(=O)CCC2C=COC21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)CCC2C=COC21
| 160.194
| 35.9068
| 0.2911
| 3
| 0
| 18
| 43.37
|
NC1=NSC(=N1)C1CCO1
|
Nc1nsc(C2CCO2)n1
| false
|
CC1CCC(C2CCC2)C1
|
c1nsc(C2CCO2)n1
| 157.198
| 37.6314
| 0.5817
| 5
| 1
| 17
| 61.03
|
COCCS(=O)(=O)COC
|
COCCS(=O)(=O)COC
| true
|
CCCCC(C)(C)CCC
| 168.214
| 37.5388
| -0.3485
| 4
| 0
| 22
| 52.6
|
|
CN1CC1(C)S(=O)(=O)C=C
|
C=CS(=O)(=O)C1(C)CN1C
| false
|
CCC(C)(C)C1(C)CC1C
|
C1CN1
| 161.226
| 40.1518
| 0.2063
| 3
| 0
| 21
| 37.15
|
CC12CC1S(=O)(=O)C=CN2
|
CC12CC1S(=O)(=O)C=CN2
| true
|
CC1(C)CCCC2(C)CC12
|
O=S1(=O)C=CNC2CC21
| 159.21
| 38.0055
| 0.0066
| 3
| 1
| 19
| 46.17
|
NCCOCC1=CSC=C1
|
NCCOCc1ccsc1
| false
|
CCCCCC1CCCC1
|
c1ccsc1
| 157.238
| 43.0294
| 1.2234
| 3
| 1
| 21
| 35.25
|
CC(=N)NN1SC(=O)C=C1
|
CC(=N)Nn1ccc(=O)s1
| false
|
CC(C)CC1CCC(C)C1
|
O=c1cc[nH]s1
| 157.198
| 41.3404
| 0.45047
| 4
| 2
| 17
| 57.88
|
NN1C2CC2C(=O)NC1=S
|
NN1C(=S)NC(=O)C2CC21
| false
|
CC1CC(C)C2CC2C1C
|
O=C1NC(=S)NC2CC12
| 157.198
| 38.6621
| -1.0347
| 3
| 2
| 17
| 58.36
|
CC#CC1CONS1(=O)=O
|
CC#CC1CONS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)CCON1
| 161.182
| 35.2455
| -0.7571
| 3
| 1
| 17
| 55.4
|
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