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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1C(=O)NC2=C1SN=N2
|
CC1C(=O)Nc2nnsc21
| false
|
CC1CC2CCCC2C1C
|
O=C1Cc2snnc2N1
| 155.182
| 36.9537
| 0.5937
| 4
| 1
| 15
| 54.88
|
NC(=S)N1CCCC(O)C1
|
NC(=S)N1CCCC(O)C1
| true
|
CC1CCCC(C(C)C)C1
|
C1CCNCC1
| 160.242
| 43.5992
| -0.3133
| 2
| 2
| 22
| 49.49
|
CC1OC1CC1=CC=CS1
|
CC1OC1Cc1cccs1
| false
|
CC1CC1CC1CCCC1
|
c1csc(CC2CO2)c1
| 154.234
| 42.358
| 2.0779
| 2
| 0
| 20
| 12.53
|
CCC1CN(C1)S(C)(=O)=O
|
CCC1CN(S(C)(=O)=O)C1
| false
|
CCC1CC(C(C)(C)C)C1
|
C1CNC1
| 163.242
| 40.1978
| 0.2878
| 2
| 0
| 23
| 37.38
|
OC1COC1C1=NSC=C1
|
OC1COC1c1ccsn1
| false
|
CC1CCC1C1CCCC1
|
c1cc(C2CCO2)ns1
| 157.194
| 36.8138
| 0.5753
| 4
| 1
| 17
| 42.35
|
CC(CN)CC1=NSC=C1
|
CC(CN)Cc1ccsn1
| false
|
CCC(C)CC1CCCC1
|
c1cnsc1
| 156.254
| 44.0364
| 1.2804
| 3
| 1
| 22
| 38.91
|
C=CC=CC1=NC(=O)NS1
|
C=CC=Cc1nc(=O)[nH]s1
| false
|
CCCCC1CCC(C)C1
|
O=c1ncs[nH]1
| 154.194
| 41.9657
| 1.0306
| 3
| 1
| 16
| 45.75
|
CNC(C)C1=NSC=C1C
|
CNC(C)c1nscc1C
| false
|
CCC(C)C1CCCC1C
|
c1cnsc1
| 156.254
| 44.3257
| 1.73192
| 3
| 1
| 22
| 24.92
|
NCC1=C(O)SC(C=C)=N1
|
C=Cc1nc(CN)c(O)s1
| false
|
CCC1CC(C)C(CC)C1
|
c1cscn1
| 156.21
| 41.7612
| 0.9504
| 4
| 2
| 18
| 59.14
|
CC(N)C1=C(O)C(O)=CS1
|
CC(N)c1scc(O)c1O
| false
|
CC(C)C1CCC(C)C1C
|
c1ccsc1
| 159.21
| 40.251
| 1.179
| 4
| 3
| 19
| 66.48
|
CC1CCC1S(=O)(=O)C=O
|
CC1CCC1S(=O)(=O)C=O
| true
|
CCC(C)(C)C1CCC1C
|
C1CCC1
| 162.21
| 37.8563
| 0.3899
| 3
| 0
| 20
| 51.21
|
CC1=C(Cl)C2=C(N1)N=NS2
|
Cc1[nH]c2nnsc2c1Cl
| false
|
CC1CC2CCCC2C1C
|
c1cc2snnc2[nH]1
| 173.628
| 41.5127
| 1.98122
| 3
| 1
| 14
| 41.57
|
CN(C)C(=S)NOCCN
|
CN(C)C(=S)NOCCN
| true
|
CCCCCC(C)C(C)C
| 163.246
| 44.4271
| -0.6872
| 3
| 2
| 23
| 50.52
|
|
CC1=C(OS(=O)(=O)C1)C=O
|
CC1=C(C=O)OS(=O)(=O)C1
| false
|
CCC1CC(C)(C)CC1C
|
O=S1(=O)CC=CO1
| 162.166
| 33.6358
| -0.1807
| 4
| 0
| 16
| 60.44
|
OCC1=CCNS(=O)(=O)N1
|
O=S1(=O)NCC=C(CO)N1
| false
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)NC=CCN1
| 164.186
| 35.227
| -1.6998
| 3
| 3
| 18
| 78.43
|
CCNCC1=C(O)N=CS1
|
CCNCc1scnc1O
| false
|
CCCCC1CCCC1C
|
c1cscn1
| 158.226
| 41.1595
| 0.9582
| 4
| 2
| 20
| 45.15
|
CC(=O)CCS(=O)(=O)C=O
|
CC(=O)CCS(=O)(=O)C=O
| true
|
CCC(C)(C)CCC(C)C
| 164.182
| 35.8353
| -0.4295
| 4
| 0
| 18
| 68.28
|
|
COS(=O)(=O)CC(C)(C)N
|
COS(=O)(=O)CC(C)(C)N
| true
|
CCC(C)(C)CC(C)(C)C
| 167.23
| 39.0622
| -0.3001
| 4
| 1
| 23
| 69.39
|
|
CC(C)C1=C(C)C(O)=CS1
|
Cc1c(O)csc1C(C)C
| false
|
CC(C)C1CCC(C)C1C
|
c1ccsc1
| 156.25
| 44.8098
| 2.88552
| 2
| 1
| 22
| 20.23
|
CC1CC(=O)N1S(N)(=O)=O
|
CC1CC(=O)N1S(N)(=O)=O
| true
|
CC1CC(C)C1C(C)(C)C
|
O=C1CCN1
| 164.186
| 34.0322
| -1.1893
| 3
| 1
| 18
| 80.47
|
S=C1NC=NC(N1)=CC#N
|
N#CC=C1N=CNC(=S)N1
| false
|
CCCC1CCCC(C)C1
|
C=C1N=CNC(=S)N1
| 152.182
| 41.0574
| -0.14262
| 3
| 2
| 14
| 60.21
|
CNC1=CC=C(S1)C(C)O
|
CNc1ccc(C(C)O)s1
| false
|
CCC1CCC(C(C)C)C1
|
c1ccsc1
| 157.238
| 44.4995
| 1.8431
| 3
| 2
| 21
| 32.26
|
CC(C)C1CN(N)S1(=O)=O
|
CC(C)C1CN(N)S1(=O)=O
| true
|
CC(C)C1CC(C)C1(C)C
|
O=S1(=O)CCN1
| 164.23
| 38.4392
| -0.4699
| 3
| 1
| 22
| 63.4
|
O=CCC1=C(C=O)C=NS1
|
O=CCc1sncc1C=O
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 155.178
| 37.2695
| 0.697
| 4
| 0
| 15
| 47.03
|
OC1C2NC2C2=C1N=NS2
|
OC1c2nnsc2C2NC12
| false
|
CC1C2CCCC2C2CC12
|
C1c2nnsc2C2NC12
| 155.182
| 34.5335
| -0.402
| 5
| 2
| 15
| 67.95
|
COS(=O)(=O)C1CC1C#N
|
COS(=O)(=O)C1CC1C#N
| true
|
CCC1CC1C(C)(C)CC
|
C1CC1
| 161.182
| 33.4368
| -0.12532
| 4
| 0
| 17
| 67.16
|
COCCC1=NSC=C1N
|
COCCc1nscc1N
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 158.226
| 42.1064
| 0.9142
| 4
| 1
| 20
| 48.14
|
NN=CCCC1=CSN=C1
|
NN=CCCc1cnsc1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 155.226
| 43.1144
| 1.0202
| 4
| 1
| 19
| 51.27
|
C=CC1CC1C1=CSN=C1
|
C=CC1CC1c1cnsc1
| false
|
CCC1CC1C1CCCC1
|
c1nscc1C1CC1
| 151.234
| 43.159
| 2.4326
| 2
| 0
| 19
| 12.89
|
CC1NNS(=O)(=O)C2CC12
|
CC1NNS(=O)(=O)C2CC12
| true
|
CC1CCC(C)(C)C2CC12
|
O=S1(=O)NNCC2CC21
| 162.214
| 36.5482
| -0.799
| 3
| 2
| 20
| 58.2
|
CCC1=CS(=O)(=O)COC1
|
CCC1=CS(=O)(=O)COC1
| true
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)C=CCOC1
| 162.21
| 38.1128
| 0.6828
| 3
| 0
| 20
| 43.37
|
CC1=C2N=CN(O)C2=NS1
|
Cc1snc2c1ncn2O
| false
|
CC1CCC2C(C)CCC12
|
c1nc2csnc2[nH]1
| 155.182
| 37.3265
| 1.03852
| 5
| 1
| 15
| 50.94
|
CC1(CO)CCN1C(N)=S
|
CC1(CO)CCN1C(N)=S
| true
|
CCC1(C)CCC1C(C)C
|
C1CNC1
| 160.242
| 43.5992
| -0.3133
| 2
| 2
| 22
| 49.49
|
C#CCNCC1=NC=CS1
|
C#CCNCc1nccs1
| false
|
CCCCCC1CCCC1
|
c1cscn1
| 152.222
| 42.6537
| 0.8659
| 3
| 1
| 18
| 24.92
|
O=C1CCS(=O)(=O)C2CC12
|
O=C1CCS(=O)(=O)C2CC12
| true
|
CC1CCC(C)(C)C2CC12
|
O=C1CCS(=O)(=O)C2CC12
| 160.194
| 35.3058
| -0.2375
| 3
| 0
| 18
| 51.21
|
O=S1(=O)OC2CC(O1)C=C2
|
O=S1(=O)OC2C=CC(C2)O1
| false
|
CC1(C)CC2CCC(C2)C1
|
O=S1(=O)OC2C=CC(C2)O1
| 162.166
| 32.4228
| -0.0249
| 4
| 0
| 16
| 52.6
|
CCC(C)(C)CNC(N)=S
|
CCC(C)(C)CNC(N)=S
| true
|
CCC(C)(C)CCC(C)C
| 160.286
| 48.8601
| 1.2558
| 1
| 2
| 26
| 38.05
|
|
CC1(CCS(=O)(=O)N1)C#N
|
CC1(C#N)CCS(=O)(=O)N1
| false
|
CCC1(C)CCC(C)(C)C1
|
O=S1(=O)CCCN1
| 160.198
| 35.5575
| -0.40822
| 3
| 1
| 18
| 69.96
|
CN(C)C(=S)NNCC=C
|
C=CCNNC(=S)N(C)C
| false
|
CCCCCC(C)C(C)C
| 159.258
| 47.6204
| 0.1131
| 2
| 2
| 23
| 27.3
|
|
CON(C=C)S(=O)(=O)C#C
|
C#CS(=O)(=O)N(C=C)OC
| false
|
CCC(CC)C(C)(C)CC
| 161.182
| 36.7978
| -0.0862
| 3
| 0
| 17
| 46.61
|
|
CC(CS(=O)(=O)C#N)C=C
|
C=CC(C)CS(=O)(=O)C#N
| false
|
CCC(C)CC(C)(C)CC
| 159.21
| 38.7608
| 0.70438
| 3
| 0
| 19
| 57.93
|
|
CC1=C(N)C2=C(O1)C=NS2
|
Cc1oc2cnsc2c1N
| false
|
CC1CC2CCCC2C1C
|
c1cc2sncc2o1
| 154.194
| 41.0354
| 1.77992
| 4
| 1
| 16
| 52.05
|
OC(C#C)C1=C(O)N=CS1
|
C#CC(O)c1scnc1O
| false
|
CCC(C)C1CCCC1C
|
c1cscn1
| 155.178
| 37.5716
| 0.5153
| 4
| 2
| 15
| 53.35
|
NC(=S)N1CC(C1)C1CC1
|
NC(=S)N1CC(C2CC2)C1
| false
|
CC(C)C1CC(C2CC2)C1
|
C1CC1C1CNC1
| 156.254
| 44.5724
| 0.5718
| 1
| 1
| 22
| 29.26
|
C=C1NS(=O)(=O)NCC=C1
|
C=C1C=CCNS(=O)(=O)N1
| false
|
CC1CCCCC(C)(C)C1
|
C=C1C=CCNS(=O)(=O)N1
| 160.198
| 38.3382
| -0.5061
| 2
| 2
| 18
| 58.2
|
CC(N)C1=CC(Cl)=C(C)N1
|
Cc1[nH]c(C(C)N)cc1Cl
| false
|
CC(C)C1CC(C)C(C)C1
|
c1cc[nH]c1
| 158.632
| 43.1421
| 1.99622
| 1
| 2
| 21
| 41.81
|
CC1=CC(=C)CN1C(N)=S
|
C=C1C=C(C)N(C(N)=S)C1
| false
|
CC1CC(C)C(C(C)C)C1
|
C=C1C=CNC1
| 154.238
| 46.3884
| 1.0056
| 1
| 1
| 20
| 29.26
|
CC1C(C1(C)O)S(O)(=O)=O
|
CC1C(S(=O)(=O)O)C1(C)O
| false
|
CC1C(C(C)(C)C)C1(C)C
|
C1CC1
| 166.198
| 35.1244
| -0.3565
| 3
| 2
| 20
| 74.6
|
CNC(=S)NC(=O)C=CC
|
CC=CC(=O)NC(=S)NC
| false
|
CCCC(C)CC(C)CC
| 158.226
| 44.6144
| 0.183
| 2
| 2
| 20
| 41.13
|
|
OCC=CC1CNS1(=O)=O
|
O=S1(=O)NCC1C=CCO
| false
|
CCCCC1CCC1(C)C
|
O=S1(=O)CCN1
| 163.198
| 36.9363
| -1.1635
| 3
| 2
| 19
| 66.4
|
ON1C=C(Cl)C(Cl)=C1C=C
|
C=Cc1c(Cl)c(Cl)cn1O
| false
|
CCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 178.018
| 41.7275
| 2.6752
| 2
| 1
| 15
| 25.16
|
CCC(N)C1=CSC(=O)N1
|
CCC(N)c1csc(=O)[nH]1
| false
|
CCC(C)C1CCC(C)C1
|
O=c1[nH]ccs1
| 158.226
| 42.1591
| 0.8462
| 3
| 2
| 20
| 58.88
|
OC1=C(NSC1=N)C1CC1
|
N=c1s[nH]c(C2CC2)c1O
| false
|
CC1CCC(C2CC2)C1C
|
N=c1cc(C2CC2)[nH]s1
| 156.21
| 38.1642
| 1.13867
| 3
| 3
| 18
| 59.87
|
OCC=CCC1=CSN=N1
|
OCC=CCc1csnn1
| false
|
CCCCCC1CCCC1
|
c1csnn1
| 156.21
| 39.8388
| 0.6291
| 4
| 1
| 18
| 46.01
|
COCC1=CSC(CO)=C1
|
COCc1csc(CO)c1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 158.222
| 40.9548
| 1.3868
| 3
| 1
| 20
| 29.46
|
CC1=CN(N)C(=S)NC=C1
|
CC1=CN(N)C(=S)NC=C1
| true
|
CC1CCCC(C)C(C)C1
|
S=C1NC=CC=CN1
| 155.226
| 44.6571
| 0.4677
| 2
| 2
| 19
| 41.29
|
CC(NC=N)C1=CSC=N1
|
CC(NC=N)c1cscn1
| false
|
CCCC(C)C1CCCC1
|
c1cscn1
| 155.226
| 42.4484
| 1.40077
| 3
| 2
| 19
| 48.77
|
O=C1NC(CCC#C)=NS1
|
C#CCCc1nsc(=O)[nH]1
| false
|
CCCCC1CCC(C)C1
|
O=c1[nH]cns1
| 154.194
| 39.8887
| 0.3972
| 3
| 1
| 16
| 45.75
|
CNC(=S)NN=C(C)C=C
|
C=CC(C)=NNC(=S)NC
| false
|
CCC(C)CCC(C)CC
| 157.242
| 48.0994
| 0.6422
| 2
| 2
| 21
| 36.42
|
|
C=CC1=CC2=C(SC=C2)S1
|
C=Cc1cc2ccsc2s1
| false
|
CCC1CC2CCCC2C1
|
c1cc2ccsc2s1
| 166.27
| 49.793
| 3.6058
| 2
| 0
| 16
| 0
|
CCS(=O)(=O)C1CON=C1
|
CCS(=O)(=O)C1C=NOC1
| false
|
CCC(C)(C)C1CCCC1
|
C1=NOCC1
| 163.198
| 37.6928
| -0.1943
| 4
| 0
| 19
| 55.73
|
OCC1CC2=NSN=C2N1
|
OCC1Cc2nsnc2N1
| false
|
CCC1CC2CCCC2C1
|
C1Cc2nsnc2N1
| 157.198
| 38.1095
| -0.133
| 5
| 2
| 17
| 58.04
|
O=S1(=O)C=NC(=C1)C1CC1
|
O=S1(=O)C=NC(C2CC2)=C1
| false
|
CC1(C)CCC(C2CC2)C1
|
O=S1(=O)C=NC(C2CC2)=C1
| 157.194
| 38.2188
| 0.6945
| 3
| 0
| 17
| 46.5
|
CC1=C(Cl)C(O)=CN1N=C
|
C=Nn1cc(O)c(Cl)c1C
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 158.588
| 40.7908
| 1.61922
| 3
| 1
| 17
| 37.52
|
CC1=CC2=C(S1)C(Cl)=CS2
|
Cc1cc2scc(Cl)c2s1
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2sccc2s1
| 188.704
| 49.449
| 3.92462
| 2
| 0
| 15
| 0
|
CC1=CCNS(=O)(=O)OC1
|
CC1=CCNS(=O)(=O)OC1
| true
|
CC1CCCC(C)(C)CC1
|
O=S1(=O)NCC=CCO1
| 163.198
| 36.6315
| -0.2027
| 3
| 1
| 19
| 55.4
|
NC(=N)CCS(=O)(=O)C#N
|
N#CS(=O)(=O)CCC(=N)N
| false
|
CCC(C)(C)CCC(C)C
| 161.186
| 35.9309
| -0.79165
| 4
| 2
| 17
| 107.8
|
|
O=S1(=O)COCC2(CO2)C1
|
O=S1(=O)COCC2(CO2)C1
| true
|
CC1(C)CCCC2(CC2)C1
|
O=S1(=O)COCC2(CO2)C1
| 164.182
| 33.2888
| -0.8421
| 4
| 0
| 18
| 55.9
|
CNC1=C(Cl)C=CC(=O)O1
|
CNc1oc(=O)ccc1Cl
| false
|
CCC1CC(C)CCC1C
|
O=c1cccco1
| 159.572
| 39.5347
| 1.3349
| 3
| 1
| 16
| 42.24
|
CC1(C)CC2=C(O1)C=CS2
|
CC1(C)Cc2sccc2O1
| false
|
CC1(C)CC2CCCC2C1
|
c1cc2c(s1)CCO2
| 154.234
| 42.73
| 2.4616
| 2
| 0
| 20
| 9.23
|
C#CC1=NC2=C(N1)C=CS2
|
C#Cc1nc2sccc2[nH]1
| false
|
CCC1CC2CCCC2C1
|
c1nc2sccc2[nH]1
| 148.19
| 41.9057
| 1.6057
| 2
| 1
| 14
| 28.68
|
O=CC1=CN2C=NN=C2S1
|
O=Cc1cn2cnnc2s1
| false
|
CCC1CC2CCCC2C1
|
c1cn2cnnc2s1
| 153.166
| 36.2515
| 0.6033
| 5
| 0
| 13
| 47.26
|
ON1SN=C(C2CC2)C1=N
|
N=c1c(C2CC2)nsn1O
| false
|
CC1CCC(C2CC2)C1C
|
N=c1[nH]snc1C1CC1
| 157.198
| 35.1182
| 0.53877
| 5
| 2
| 17
| 61.9
|
C1OC2=C(CC=C1)SN=N2
|
C1=CCc2snnc2OC1
| false
|
C1CCC2CCCC2CC1
|
C1=CCc2snnc2OC1
| 154.194
| 38.248
| 1.0292
| 4
| 0
| 16
| 35.01
|
C1ON=C2SC=CN2C=C1
|
C1=CN2C=CSC2=NOC1
| false
|
C1CCC2CCCC2CC1
|
C1=CN2C=CSC2=NOC1
| 154.194
| 41.097
| 1.3213
| 4
| 0
| 16
| 24.83
|
CCOC1=CSC(CC)=N1
|
CCOc1csc(CC)n1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 157.238
| 42.661
| 2.1042
| 3
| 0
| 21
| 22.12
|
C=CC1=NC=CNC(=S)N1
|
C=CC1=NC=CNC(=S)N1
| true
|
CCC1CCCCC(C)C1
|
S=C1NC=CN=CN1
| 153.21
| 45.6414
| 0.5198
| 2
| 2
| 17
| 36.42
|
O=C1SN(NC2CC2)C=N1
|
O=c1ncn(NC2CC2)s1
| false
|
CC1CCC(CC2CC2)C1
|
O=c1ncn(NC2CC2)s1
| 157.198
| 38.7567
| 0.0107
| 5
| 1
| 17
| 46.92
|
CNC1=COC(OC)=C1Cl
|
CNc1coc(OC)c1Cl
| false
|
CCC1CCC(CC)C1C
|
c1ccoc1
| 161.588
| 39.8167
| 1.9833
| 3
| 1
| 18
| 34.4
|
CC1=CN=C(NNC=O)S1
|
Cc1cnc(NNC=O)s1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 157.198
| 39.6734
| 0.52442
| 4
| 2
| 17
| 54.02
|
COC1=C(N=CS1)C1CC1
|
COc1scnc1C1CC1
| false
|
CCC1CCCC1C1CC1
|
c1nc(C2CC2)cs1
| 155.222
| 40.641
| 2.0291
| 3
| 0
| 19
| 22.12
|
CN1N=CN2CC2S1(=O)=O
|
CN1N=CN2CC2S1(=O)=O
| true
|
CC1CCC2CC2C1(C)C
|
O=S1(=O)NN=CN2CC21
| 161.186
| 35.6688
| -1.1534
| 4
| 0
| 17
| 52.75
|
NC1COC2=C1C(Cl)=CS2
|
NC1COc2scc(Cl)c21
| false
|
CC1CCC2CCC(C)C12
|
c1cc2c(s1)OCC2
| 175.64
| 41.7524
| 1.7937
| 3
| 1
| 16
| 35.25
|
NC1=C(Cl)C(=CO1)C1CC1
|
Nc1occ(C2CC2)c1Cl
| false
|
CC1CCC(C2CC2)C1C
|
c1cc(C2CC2)co1
| 157.6
| 40.1054
| 2.3926
| 2
| 1
| 18
| 39.16
|
CC(=C)C#CC1=NN=NS1
|
C=C(C)C#Cc1nnns1
| false
|
CC(C)CCC1CCCC1
|
c1nnns1
| 151.194
| 39.396
| 0.8607
| 4
| 0
| 15
| 38.67
|
CN1CS(=O)(=O)C(=C)C1=O
|
C=C1C(=O)N(C)CS1(=O)=O
| false
|
CC1CC(C)(C)C(C)C1C
|
C=C1C(=O)NCS1(=O)=O
| 161.182
| 35.6968
| -0.6556
| 3
| 0
| 17
| 54.45
|
CC(CN)NC(=S)N1CC1
|
CC(CN)NC(=S)N1CC1
| true
|
CCC(C)CC(C)C1CC1
|
C1CN1
| 159.258
| 45.8231
| -0.4763
| 2
| 2
| 23
| 41.06
|
ON=CCC1=CNSC1=N
|
N=c1s[nH]cc1CC=NO
| false
|
CCCCC1CCCC1C
|
N=c1cc[nH]s1
| 157.198
| 38.5069
| 0.55817
| 4
| 3
| 17
| 72.23
|
NC1=CC(=CN1)S(O)(=O)=O
|
Nc1cc(S(=O)(=O)O)c[nH]1
| false
|
CC1CCC(C(C)(C)C)C1
|
c1cc[nH]c1
| 162.17
| 35.0197
| -0.1564
| 3
| 3
| 16
| 96.18
|
CC1=CSC(C(N)=O)=C1C
|
Cc1csc(C(N)=O)c1C
| false
|
CC(C)C1CCC(C)C1C
|
c1ccsc1
| 155.222
| 42.3109
| 1.46384
| 2
| 1
| 19
| 43.09
|
CC1=C(CCN)OC(=O)S1
|
Cc1sc(=O)oc1CCN
| false
|
CCCC1CC(C)CC1C
|
O=c1occs1
| 159.21
| 40.3504
| 0.51092
| 4
| 1
| 19
| 56.23
|
CC(CN)C1=CNSC1=O
|
CC(CN)c1c[nH]sc1=O
| false
|
CCC(C)C1CCCC1C
|
O=c1cc[nH]s1
| 158.226
| 42.4091
| 0.4986
| 3
| 2
| 20
| 58.88
|
CC#CS(=O)(=O)C(O)C=O
|
CC#CS(=O)(=O)C(O)C=O
| true
|
CCCC(C)(C)C(C)CC
| 162.166
| 34.4406
| -1.1007
| 4
| 1
| 16
| 71.44
|
|
C#CC1=COC2=C1SC=N2
|
C#Cc1coc2ncsc12
| false
|
CCC1CCC2CCCC12
|
c1cc2scnc2o1
| 149.174
| 39.821
| 1.8706
| 3
| 0
| 13
| 26.03
|
COC(=O)C1=CC(N)=CS1
|
COC(=O)c1cc(N)cs1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 157.194
| 40.0709
| 1.1169
| 4
| 1
| 17
| 52.32
|
CN=C1NS(=O)(=O)C(C)=N1
|
CN=C1N=C(C)S(=O)(=O)N1
| false
|
CCC1CC(C)C(C)(C)C1
|
N=C1N=CS(=O)(=O)N1
| 161.186
| 38.5235
| -0.6764
| 3
| 1
| 17
| 70.89
|
CC1(COS1(=O)=O)C1CN1
|
CC1(C2CN2)COS1(=O)=O
| false
|
CC1(C)CCC1(C)C1CC1
|
O=S1(=O)OCC1C1CN1
| 163.198
| 35.0675
| -0.9231
| 4
| 1
| 19
| 65.31
|
NC1=C(CS(=O)(=O)C1)C#N
|
N#CC1=C(N)CS(=O)(=O)C1
| false
|
CCC1CC(C)(C)CC1C
|
O=S1(=O)CC=CC1
| 158.182
| 35.4802
| -0.84882
| 4
| 1
| 16
| 83.95
|
O=S1(=O)CCC2=C1N=CN2
|
O=S1(=O)CCc2[nH]cnc21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)CCc2[nH]cnc21
| 158.182
| 34.3445
| -0.2605
| 3
| 1
| 16
| 62.82
|
O=S1(=O)NC(CC=C1)C#N
|
N#CC1CC=CS(=O)(=O)N1
| false
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)C=CCCN1
| 158.182
| 35.2135
| -0.28462
| 3
| 1
| 16
| 69.96
|
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