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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1=CSC2=C1C=NC2=N
|
N=C1N=Cc2c(O)csc21
| false
|
CC1CCC2C(C)CCC12
|
N=C1N=Cc2ccsc21
| 152.178
| 40.4065
| 1.21157
| 3
| 2
| 14
| 56.44
|
CNN=C1OC=C(Cl)C=C1
|
CNN=c1ccc(Cl)co1
| false
|
CCCC1CCC(C)CC1
|
N=c1cccco1
| 158.588
| 38.3407
| 0.9681
| 3
| 1
| 17
| 37.53
|
CC=NN=C1OC=C(N)S1
|
CC=NN=c1occ(N)s1
| false
|
CCCCC1CCC(C)C1
|
N=c1occs1
| 157.198
| 40.7264
| 0.8297
| 5
| 1
| 17
| 63.88
|
NCCNC1=CC=C(N)S1
|
NCCNc1ccc(N)s1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 157.242
| 46.2755
| 0.7009
| 4
| 3
| 21
| 64.07
|
CNCC1=C(Cl)C(Cl)=CS1
|
CNCc1scc(Cl)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 196.102
| 47.1027
| 2.7743
| 2
| 1
| 17
| 12.03
|
CNC1=C(OC(=O)S1)C=C
|
C=Cc1oc(=O)sc1NC
| false
|
CCC1CC(C)CC1CC
|
O=c1occs1
| 157.194
| 42.4927
| 1.386
| 4
| 1
| 17
| 42.24
|
CCC(C)C1=CSC=C1N
|
CCC(C)c1cscc1N
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 155.266
| 47.4374
| 2.8438
| 2
| 1
| 23
| 26.02
|
NS(=O)(=O)C1C2NC1C=C2
|
NS(=O)(=O)C1C2C=CC1N2
| false
|
CC(C)(C)C1C2CCC1C2
|
C1=CC2CC1N2
| 160.198
| 36.7469
| -1.4463
| 3
| 2
| 18
| 72.19
|
CC(C)S(=O)(=O)C1CNC1
|
CC(C)S(=O)(=O)C1CNC1
| true
|
CC(C)C(C)(C)C1CCC1
|
C1CNC1
| 163.242
| 40.7135
| -0.2186
| 3
| 1
| 23
| 46.17
|
ClC1=C2CC(=O)NN2N=C1
|
O=C1Cc2c(Cl)cnn2N1
| false
|
CC1CC2CCC(C)C2C1
|
O=C1Cc2ccnn2N1
| 157.56
| 35.3087
| 0.1627
| 3
| 1
| 14
| 46.92
|
OC1=C(CC2CO2)N=CS1
|
Oc1scnc1CC1CO1
| false
|
CC1CCCC1CC1CC1
|
c1nc(CC2CO2)cs1
| 157.194
| 37.2228
| 0.79
| 4
| 1
| 17
| 45.65
|
CC(C)C1=C(C)SN=C1N
|
Cc1snc(N)c1C(C)C
| false
|
CC(C)C1C(C)CCC1C
|
c1cnsc1
| 156.254
| 45.3524
| 2.15712
| 3
| 1
| 22
| 38.91
|
ClC1=CC=NC=C1N1CC1
|
Clc1ccncc1N1CC1
| false
|
CC1CCCCC1C1CC1
|
c1cncc(N2CC2)c1
| 154.6
| 41.46
| 1.555
| 2
| 0
| 17
| 15.9
|
O=C1NC=C(S1)C1CCN1
|
O=c1[nH]cc(C2CCN2)s1
| false
|
CC1CCC(C2CCC2)C1
|
O=c1[nH]cc(C2CCN2)s1
| 156.21
| 40.3004
| 0.4708
| 3
| 2
| 18
| 44.89
|
NC(C=C)(C=C)S(N)(=O)=O
|
C=CC(N)(C=C)S(N)(=O)=O
| false
|
CCC(C)(CC)C(C)(C)C
| 162.214
| 40.4196
| -0.6981
| 3
| 2
| 20
| 86.18
|
|
CC1=C(SC(N1)=NN)C=C
|
C=Cc1sc(=NN)[nH]c1C
| false
|
CCC1CC(C)C(CC)C1
|
N=c1[nH]ccs1
| 155.226
| 43.2481
| 0.80202
| 3
| 2
| 19
| 54.17
|
CNC1CC1NC(=S)NC
|
CNC(=S)NC1CC1NC
| false
|
CCC(C)CC1CC1CC
|
C1CC1
| 159.258
| 46.0461
| -0.5594
| 2
| 3
| 23
| 36.09
|
CCN1CC(C)=CS1(=O)=O
|
CCN1CC(C)=CS1(=O)=O
| true
|
CCC1CC(C)CC1(C)C
|
O=S1(=O)C=CCN1
| 161.226
| 39.9238
| 0.5555
| 2
| 0
| 21
| 37.38
|
CCCN=C1SC=CN1O
|
CCCN=c1sccn1O
| false
|
CCCCC1CCCC1C
|
N=c1[nH]ccs1
| 158.226
| 40.2145
| 1.0976
| 4
| 1
| 20
| 37.52
|
CC=C(C)NC(=S)N(C)O
|
CC=C(C)NC(=S)N(C)O
| true
|
CCC(C)CC(C)C(C)C
| 160.242
| 44.7142
| 1.1056
| 2
| 2
| 22
| 35.5
|
|
C=C1NC(=S)NC11CNC1
|
C=C1NC(=S)NC12CNC2
| false
|
CC1CC(C)C2(CCC2)C1
|
C=C1NC(=S)NC12CNC2
| 155.226
| 43.6101
| -0.6802
| 2
| 3
| 19
| 36.09
|
CN1CCC(=N1)S(N)(=O)=O
|
CN1CCC(S(N)(=O)=O)=N1
| false
|
CC1CCC(C(C)(C)C)C1
|
C1=NNCC1
| 163.202
| 37.7892
| -1.0761
| 4
| 1
| 19
| 75.76
|
C=CC(=O)N1C=CSC1=N
|
C=CC(=O)n1ccsc1=N
| false
|
CCC(C)C1CCCC1C
|
N=c1[nH]ccs1
| 154.194
| 38.9872
| 0.85527
| 4
| 1
| 16
| 45.85
|
CC1=NC2=C(S1)N=CC2=O
|
Cc1nc2c(s1)N=CC2=O
| false
|
CC1CC2CCC(C)C2C1
|
O=C1C=Nc2scnc21
| 152.178
| 39.3335
| 1.35012
| 4
| 0
| 14
| 42.32
|
CNCCCS(=O)(=O)CO
|
CNCCCS(=O)(=O)CO
| true
|
CCCCCC(C)(C)CC
| 167.23
| 39.4163
| -1.0395
| 4
| 2
| 23
| 66.4
|
|
C=CCC(=O)S(=O)(=O)C=C
|
C=CCC(=O)S(=O)(=O)C=C
| true
|
CCCC(C)C(C)(C)CC
| 160.194
| 38.9378
| 0.6474
| 3
| 0
| 18
| 51.21
|
|
COC(C)CC1=CSN=N1
|
COC(C)Cc1csnn1
| false
|
CCC(C)CC1CCCC1
|
c1csnn1
| 158.226
| 40.084
| 1.1155
| 4
| 0
| 20
| 35.01
|
CC1CS(=O)(=O)NC1C#C
|
C#CC1NS(=O)(=O)CC1C
| false
|
CCC1CC(C)(C)CC1C
|
O=S1(=O)CCCN1
| 159.21
| 38.7075
| -0.4427
| 2
| 1
| 19
| 46.17
|
NC(=N)S(=O)(=O)COC=C
|
C=COCS(=O)(=O)C(=N)N
| false
|
CCCCC(C)(C)C(C)C
| 164.186
| 36.9829
| -0.58773
| 4
| 2
| 18
| 93.24
|
|
CC1=C(Cl)C(CCO)=CO1
|
Cc1occ(CCO)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1ccoc1
| 160.6
| 39.2448
| 1.77622
| 2
| 1
| 19
| 33.37
|
CCC1=NS(=O)(=O)C(=O)N1
|
CCC1=NS(=O)(=O)C(=O)N1
| true
|
CCC1CC(C)C(C)(C)C1
|
O=C1NC=NS1(=O)=O
| 162.17
| 35.1775
| -0.1521
| 3
| 1
| 16
| 75.6
|
NN=CC=CC1=NC=CS1
|
NN=CC=Cc1nccs1
| false
|
CCCCCC1CCCC1
|
c1cscn1
| 153.21
| 43.8274
| 1.1008
| 4
| 1
| 17
| 51.27
|
CC1=C(N=C(CO)S1)C#C
|
C#Cc1nc(CO)sc1C
| false
|
CCC1CC(C)C(CC)C1
|
c1cscn1
| 153.206
| 40.7088
| 0.92512
| 3
| 1
| 17
| 33.12
|
CN=CN1C(C)CS1(=O)=O
|
CN=CN1C(C)CS1(=O)=O
| true
|
CCCC1C(C)CC1(C)C
|
O=S1(=O)CCN1
| 162.214
| 39.5038
| -0.3216
| 3
| 0
| 20
| 49.74
|
CC1CN1C(=S)NCCO
|
CC1CN1C(=S)NCCO
| true
|
CCCCC(C)C1CC1C
|
C1CN1
| 160.242
| 43.8545
| -0.4427
| 2
| 2
| 22
| 35.27
|
CC(=CN)S(=O)(=O)NC=N
|
CC(=CN)S(=O)(=O)NC=N
| true
|
CCCC(C)(C)C(C)CC
| 163.202
| 38.7836
| -0.66713
| 4
| 3
| 19
| 96.04
|
|
NC(=N)CC1=CC(N)=CS1
|
N=C(N)Cc1cc(N)cs1
| false
|
CC(C)CC1CCC(C)C1
|
c1ccsc1
| 155.226
| 44.3495
| 0.80877
| 3
| 3
| 19
| 75.89
|
NCS(=O)(=O)N1NCC=C1
|
NCS(=O)(=O)N1C=CCN1
| false
|
CCC(C)(C)C1CCCC1
|
C1=CNNC1
| 163.202
| 36.9559
| -1.4337
| 4
| 2
| 19
| 75.43
|
CC#CC=CC1=CSN=C1
|
CC#CC=Cc1cnsc1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 149.218
| 44.598
| 2.1796
| 2
| 0
| 17
| 12.89
|
C=C1CN(C=O)S(=O)(=O)C1
|
C=C1CN(C=O)S(=O)(=O)C1
| true
|
CCC1CC(C)CC1(C)C
|
C=C1CNS(=O)(=O)C1
| 161.182
| 35.6968
| -0.6556
| 3
| 0
| 17
| 54.45
|
CCOC1=CN=CS1(=O)=O
|
CCOC1=CN=CS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)C=CN=C1
| 161.182
| 37.1208
| 0.2785
| 4
| 0
| 17
| 55.73
|
CC1(CCC1)C1=NSN=C1
|
CC1(c2cnsn2)CCC1
| false
|
CC1(C2CCCC2)CCC1
|
c1nsnc1C1CCC1
| 154.238
| 41.112
| 1.9797
| 3
| 0
| 20
| 25.78
|
NCC1=CN=C(N)C(Cl)=C1
|
NCc1cnc(N)c(Cl)c1
| false
|
CCC1CCC(C)C(C)C1
|
c1ccncc1
| 157.604
| 41.5508
| 0.7759
| 3
| 2
| 18
| 64.93
|
COC1=C2N=COC2=CS1
|
COc1scc2ocnc12
| false
|
CCC1CCC2CCCC12
|
c1nc2cscc2o1
| 155.178
| 38.438
| 1.8979
| 4
| 0
| 15
| 35.26
|
CCCC(=O)NC(=S)NC
|
CCCC(=O)NC(=S)NC
| true
|
CCCC(C)CC(C)CC
| 160.242
| 44.7084
| 0.407
| 2
| 2
| 22
| 41.13
|
|
OC1=CSC(N2CC2)=C1Cl
|
Oc1csc(N2CC2)c1Cl
| false
|
CC1CCC(C2CC2)C1C
|
c1csc(N2CC2)c1
| 175.64
| 43.2068
| 1.9271
| 3
| 1
| 16
| 23.24
|
ON1SC(CC=C)=NC1=N
|
C=CCc1nc(=N)n(O)s1
| false
|
CCCC1CC(C)C(C)C1
|
N=c1ncs[nH]1
| 157.198
| 37.0442
| 0.38987
| 5
| 2
| 17
| 61.9
|
NC(CCS(N)(=O)=O)C#C
|
C#CC(N)CCS(N)(=O)=O
| false
|
CCC(C)CCC(C)(C)C
| 162.214
| 39.3996
| -1.3745
| 3
| 2
| 20
| 86.18
|
|
CS(=O)(=O)NC(=C)CCO
|
C=C(CCO)NS(C)(=O)=O
| false
|
CCCC(C)CC(C)(C)C
| 165.214
| 38.8223
| -0.5683
| 3
| 2
| 21
| 66.4
|
|
CC1(C)N=CN(N)S1(=O)=O
|
CC1(C)N=CN(N)S1(=O)=O
| true
|
CC1CCC(C)(C)C1(C)C
|
O=S1(=O)CN=CN1
| 163.202
| 37.5172
| -0.7301
| 4
| 1
| 19
| 75.76
|
CC1=CC(C=CC#N)=CS1
|
Cc1cc(C=CC#N)cs1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 149.218
| 43.703
| 2.5933
| 2
| 0
| 17
| 23.79
|
N=CN1C(=N)SC=C1C#C
|
C#Cc1csc(=N)n1C=N
| false
|
CCC1CCC(C)C1CC
|
N=c1[nH]ccs1
| 151.194
| 40.2804
| 0.46554
| 4
| 2
| 15
| 52.63
|
CCC1=C(N)SC(=O)N1C
|
CCc1c(N)sc(=O)n1C
| false
|
CCC1C(C)CC(C)C1C
|
O=c1[nH]ccs1
| 158.226
| 43.3504
| 0.5914
| 4
| 1
| 20
| 48.02
|
OC12COC1CS(=O)(=O)C2
|
O=S1(=O)CC2OCC2(O)C1
| false
|
CC1(C)CC2CCC2(C)C1
|
O=S1(=O)CC2COC2C1
| 164.182
| 33.3436
| -1.4553
| 4
| 1
| 18
| 63.6
|
S1C=CC=C1C1=NSN=C1
|
c1csc(-c2cnsn2)c1
| false
|
C1CCC(C2CCCC2)C1
|
c1csc(-c2cnsn2)c1
| 168.246
| 43.222
| 2.2666
| 4
| 0
| 14
| 25.78
|
NC(=N)CCC1=CSN=C1
|
N=C(N)CCc1cnsc1
| false
|
CC(C)CCC1CCCC1
|
c1cnsc1
| 155.226
| 42.3491
| 1.01167
| 3
| 2
| 19
| 62.76
|
CNS(=O)(=O)N1CC1(C)C
|
CNS(=O)(=O)N1CC1(C)C
| true
|
CCC(C)(C)C1CC1(C)C
|
C1CN1
| 164.23
| 38.7645
| -0.4552
| 2
| 1
| 22
| 49.18
|
CCN1SC(C)=C(O)C1=O
|
CCn1sc(C)c(O)c1=O
| false
|
CCC1CC(C)C(C)C1C
|
O=c1ccs[nH]1
| 159.21
| 40.6548
| 0.94372
| 4
| 1
| 19
| 42.23
|
CC1=C(SN=C1)C(O)C=C
|
C=CC(O)c1sncc1C
| false
|
CCC(C)C1CCCC1C
|
c1cnsc1
| 155.222
| 42.0078
| 1.67092
| 3
| 1
| 19
| 33.12
|
CCOC1CC(C)S1(=O)=O
|
CCOC1CC(C)S1(=O)=O
| true
|
CCCC1CC(C)C1(C)C
|
O=S1(=O)CCC1
| 164.226
| 38.4128
| 0.556
| 3
| 0
| 22
| 43.37
|
CCC(=C)CC1=CN=NS1
|
C=C(CC)Cc1cnns1
| false
|
CCC(C)CC1CCCC1
|
c1csnn1
| 154.238
| 43.044
| 2.0468
| 3
| 0
| 20
| 25.78
|
CC1CC2CN(O)C(=S)N12
|
CC1CC2CN(O)C(=S)N12
| true
|
CC1CC2CC(C)C2C1C
|
S=C1NCC2CCN12
| 158.226
| 40.7965
| 0.4389
| 2
| 1
| 20
| 26.71
|
CNC1=NSC2=C1N=CO2
|
CNc1nsc2ocnc12
| false
|
CCC1CCC2CCCC12
|
c1nc2cnsc2o1
| 155.182
| 39.2277
| 1.326
| 5
| 1
| 15
| 50.95
|
NC1=C(C#N)S(=O)(=O)C=N1
|
N#CC1=C(N)N=CS1(=O)=O
| false
|
CCC1C(C)CCC1(C)C
|
O=S1(=O)C=CN=C1
| 157.154
| 34.2382
| -0.90552
| 5
| 1
| 13
| 96.31
|
CC1=NC2=C(S1)C1CC2C1
|
Cc1nc2c(s1)C1CC2C1
| false
|
CC1CC2C3CC(C3)C2C1
|
c1nc2c(s1)C1CC2C1
| 151.234
| 41.567
| 2.42612
| 2
| 0
| 19
| 12.89
|
NN1N2CCC2=C(Cl)C1=O
|
Nn1c(=O)c(Cl)c2n1CC2
| false
|
CC1C(C)C2CCC2C1C
|
O=c1cc2n([nH]1)CC2
| 159.576
| 37.5564
| -0.4269
| 4
| 1
| 16
| 52.95
|
CC1=C(SC=C1C=O)C=C
|
C=Cc1scc(C=O)c1C
| false
|
CCC1CCC(CC)C1C
|
c1ccsc1
| 152.218
| 44.5345
| 2.51202
| 2
| 0
| 18
| 17.07
|
CC1NC(=S)N(C=C)C1=N
|
C=CN1C(=N)C(C)NC1=S
| false
|
CCC1C(C)CC(C)C1C
|
N=C1CNC(=S)N1
| 155.226
| 44.9584
| 0.68577
| 2
| 2
| 19
| 39.12
|
CC=CN1C=C(Cl)C(C)=N1
|
CC=Cn1cc(Cl)c(C)n1
| false
|
CCCC1CC(C)C(C)C1
|
c1cn[nH]c1
| 156.616
| 42.978
| 2.33552
| 2
| 0
| 19
| 17.82
|
O=S1(=O)NC=NNC2CC12
|
O=S1(=O)NC=NNC2CC21
| false
|
CC1(C)CCCCC2CC21
|
O=S1(=O)NC=NNC2CC21
| 161.186
| 35.8762
| -1.4068
| 4
| 2
| 17
| 70.56
|
COC1=NSC=C1C(C)O
|
COc1nscc1C(C)O
| false
|
CCC1CCCC1C(C)C
|
c1cnsc1
| 159.21
| 39.2998
| 1.205
| 4
| 1
| 19
| 42.35
|
CC1C2NC2C(=O)S1(=O)=O
|
CC1C2NC2C(=O)S1(=O)=O
| true
|
CC1C2CC2C(C)C1(C)C
|
O=C1C2NC2CS1(=O)=O
| 161.182
| 34.1005
| -1.3297
| 4
| 1
| 17
| 73.15
|
CC1=CN2SC(=O)OC2=C1
|
Cc1cc2oc(=O)sn2c1
| false
|
CC1CC2CC(C)CC2C1
|
O=c1oc2cccn2s1
| 155.178
| 38.547
| 1.26242
| 4
| 0
| 15
| 34.62
|
C=CS(=O)(=O)C1=COCC1
|
C=CS(=O)(=O)C1=COCC1
| true
|
CCC(C)(C)C1CCCC1
|
C1=COCC1
| 160.194
| 37.7688
| 0.8064
| 3
| 0
| 18
| 43.37
|
COCC1=NSC=C1OC
|
COCc1nscc1OC
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 159.21
| 39.379
| 1.2981
| 4
| 0
| 19
| 31.35
|
S=C1N2CC2C2=CC=CN12
|
S=C1N2CC2c2cccn21
| false
|
CC1C2CCCC2C2CC12
|
S=C1N2CC2c2cccn21
| 150.206
| 41.875
| 0.9914
| 2
| 0
| 16
| 7.94
|
O=S1(=O)OC2(CCC2)C=C1
|
O=S1(=O)C=CC2(CCC2)O1
| false
|
CC1(C)CCC2(CCC2)C1
|
O=S1(=O)C=CC2(CCC2)O1
| 160.194
| 35.7268
| 0.7828
| 3
| 0
| 18
| 43.37
|
C#CCNCC1=NSN=C1
|
C#CCNCc1cnsn1
| false
|
CCCCCC1CCCC1
|
c1cnsn1
| 153.21
| 40.4487
| 0.2609
| 4
| 1
| 17
| 37.81
|
N=CNC1=C2COC2=CS1
|
N=CNc1scc2c1CO2
| false
|
CCCC1CCC2CCC12
|
c1scc2c1CO2
| 154.194
| 41.0574
| 1.65947
| 3
| 2
| 16
| 45.11
|
NC1=C(Cl)C=C(O1)C1CN1
|
Nc1oc(C2CN2)cc1Cl
| false
|
CC1CC(C2CC2)CC1C
|
c1coc(C2CN2)c1
| 158.588
| 38.8741
| 1.1595
| 3
| 2
| 17
| 61.1
|
CN=C1C=CSN1CC#C
|
C#CCn1sccc1=NC
| false
|
CCCC1CCCC1CC
|
N=c1ccs[nH]1
| 152.222
| 42.629
| 0.7133
| 3
| 0
| 18
| 17.29
|
NC1=C(COC=C)SN=N1
|
C=COCc1snnc1N
| false
|
CCCCC1CCCC1C
|
c1csnn1
| 157.198
| 39.3074
| 0.7804
| 5
| 1
| 17
| 61.03
|
O=CNS(=O)(=O)C1CCC1
|
O=CNS(=O)(=O)C1CCC1
| true
|
CCCC(C)(C)C1CCC1
|
C1CCC1
| 163.198
| 35.7585
| -0.3853
| 3
| 1
| 19
| 63.24
|
CC1C(=C)OC2=C1N=NS2
|
C=C1Oc2snnc2C1C
| false
|
CC1CC2CCCC2C1C
|
C=C1Cc2nnsc2O1
| 154.194
| 38.092
| 1.5477
| 4
| 0
| 16
| 35.01
|
NC1=CSC2=C1C(=O)N=C2
|
Nc1csc2c1C(=O)N=C2
| false
|
CC1CCC2CCC(C)C12
|
O=C1N=Cc2sccc21
| 152.178
| 40.6559
| 0.903
| 3
| 1
| 14
| 55.45
|
CC1(C)CN(N)C(=S)N1O
|
CC1(C)CN(N)C(=S)N1O
| true
|
CC1CC(C)(C)C(C)C1C
|
S=C1NCCN1
| 161.23
| 41.1959
| -0.0696
| 3
| 2
| 21
| 52.73
|
CS(=O)(=O)N(CC#N)C=C
|
C=CN(CC#N)S(C)(=O)=O
| false
|
CCCC(CC)C(C)(C)C
| 160.198
| 37.3598
| -0.08492
| 3
| 0
| 18
| 61.17
|
|
NC1CCNC(=S)NC=C1
|
NC1C=CNC(=S)NCC1
| false
|
CC1CCCC(C)CCC1
|
S=C1NC=CCCCN1
| 157.242
| 45.4688
| -0.3048
| 2
| 3
| 21
| 50.08
|
CC1CC(O)C1S(C)(=O)=O
|
CC1CC(O)C1S(C)(=O)=O
| true
|
CC1CC(C)C1C(C)(C)C
|
C1CCC1
| 164.226
| 38.4196
| -0.1997
| 3
| 1
| 22
| 54.37
|
CCCC1=NC(=O)SN1N
|
CCCc1nc(=O)sn1N
| false
|
CCCC1CC(C)CC1C
|
O=c1nc[nH]s1
| 159.214
| 40.5194
| -0.0289
| 5
| 1
| 19
| 60.91
|
CC(CS(=O)(=O)C#C)=NO
|
C#CS(=O)(=O)CC(C)=NO
| false
|
CCC(C)CC(C)(C)CC
| 161.182
| 37.5153
| -0.158
| 4
| 1
| 17
| 66.73
|
|
C=CN1SN=C(C=C)C1=O
|
C=Cc1nsn(C=C)c1=O
| false
|
CCC1CCC(CC)C1C
|
O=c1cns[nH]1
| 154.194
| 42.852
| 1.0483
| 4
| 0
| 16
| 34.89
|
NNC1=NSC(O)=C1C=C
|
C=Cc1c(NN)nsc1O
| false
|
CCC1CCC(C)C1CC
|
c1cnsc1
| 157.198
| 41.6799
| 0.7773
| 5
| 3
| 17
| 71.17
|
COCS(=O)(=O)C(=O)C=C
|
C=CC(=O)S(=O)(=O)COC
| false
|
CCCC(C)(C)C(C)CC
| 164.182
| 35.9998
| -0.2823
| 4
| 0
| 18
| 60.44
|
|
CC(C)=COS(=O)(=O)C#C
|
C#CS(=O)(=O)OC=C(C)C
| false
|
CCC(C)(C)CCC(C)C
| 160.194
| 38.2688
| 0.8472
| 3
| 0
| 18
| 43.37
|
|
CC(=C)C1=NN=C(S1)C=O
|
C=C(C)c1nnc(C=O)s1
| false
|
CCC1CCC(C(C)C)C1
|
c1nncs1
| 154.194
| 40.0045
| 1.3837
| 4
| 0
| 16
| 42.85
|
C=CC1=C(CC=O)SC=N1
|
C=Cc1ncsc1CC=O
| false
|
CCCC1CCCC1CC
|
c1cscn1
| 153.206
| 41.973
| 1.5275
| 3
| 0
| 17
| 29.96
|
NC1=NC(CO)CS1(=O)=O
|
NC1=NC(CO)CS1(=O)=O
| true
|
CCC1CC(C)C(C)(C)C1
|
O=S1(=O)C=NCC1
| 164.186
| 36.283
| -1.9096
| 5
| 2
| 18
| 92.75
|
CC(O)C1=C(C=C)N=CS1
|
C=Cc1ncsc1C(C)O
| false
|
CCC1CCCC1C(C)C
|
c1cscn1
| 155.222
| 42.8388
| 1.8394
| 3
| 1
| 19
| 33.12
|
CN(CCCN)S(C)(=O)=O
|
CN(CCCN)S(C)(=O)=O
| true
|
CCCCC(C)C(C)(C)C
| 166.246
| 41.1452
| -0.7734
| 3
| 1
| 24
| 63.4
|
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