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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=C(Cl)C(=N)N(O1)N=C
|
C=Nn1oc(C)c(Cl)c1=N
| false
|
CCC1CC(C)C(C)C1C
|
N=c1cco[nH]1
| 159.576
| 37.2467
| 0.98609
| 4
| 1
| 16
| 54.28
|
CN=C1SC=C2C=NON12
|
CN=c1scc2cnon12
| false
|
CCC1CCC2CCCC12
|
N=c1scc2cnon12
| 155.182
| 36.822
| 0.5193
| 5
| 0
| 15
| 42.8
|
N=C1NCCC2=CSN=C12
|
N=C1NCCc2csnc21
| false
|
CC1CCCC2CCCC12
|
N=C1NCCc2csnc21
| 153.21
| 40.6494
| 0.61417
| 3
| 2
| 17
| 48.77
|
CC1=NSC(CO)=C1CN
|
Cc1nsc(CO)c1CN
| false
|
CCC1CCC(C)C1CC
|
c1cnsc1
| 158.226
| 40.6652
| 0.40252
| 4
| 2
| 20
| 59.14
|
N=CNC1=CC(C=O)=NS1
|
N=CNc1cc(C=O)ns1
| false
|
CCCC1CCC(CC)C1
|
c1cnsc1
| 155.182
| 39.9079
| 0.97457
| 4
| 2
| 15
| 65.84
|
OCC1=NNS(=O)(=O)C1=C
|
C=C1C(CO)=NNS1(=O)=O
| false
|
CCC1CCC(C)(C)C1C
|
C=C1C=NNS1(=O)=O
| 162.17
| 35.7163
| -1.2186
| 4
| 2
| 16
| 78.76
|
CC1=C(C)N(N=C)C(=O)S1
|
C=Nn1c(C)c(C)sc1=O
| false
|
CCC1C(C)CC(C)C1C
|
O=c1[nH]ccs1
| 156.21
| 43
| 0.99034
| 4
| 0
| 18
| 34.36
|
CN1C=C(C)OCS1(=O)=O
|
CC1=CN(C)S(=O)(=O)CO1
| false
|
CC1CCC(C)(C)C(C)C1
|
O=S1(=O)COC=CN1
| 163.198
| 36.3918
| 0.097
| 3
| 0
| 19
| 46.61
|
C=CC1OS(=O)(=O)NC=C1
|
C=CC1C=CNS(=O)(=O)O1
| false
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)NC=CCO1
| 161.182
| 36.2655
| -0.0807
| 3
| 1
| 17
| 55.4
|
O=S1(=O)CC2C3NC3CC12
|
O=S1(=O)CC2C3NC3CC21
| false
|
CC1(C)CC2C3CC3CC21
|
O=S1(=O)CC2C3NC3CC21
| 159.21
| 36.3935
| -0.8563
| 3
| 1
| 19
| 56.08
|
CC1=NSC2=C1COC=C2
|
Cc1nsc2c1COC=C2
| false
|
CC1CCC2CCCCC12
|
C1=Cc2sncc2CO1
| 153.206
| 40.674
| 1.95242
| 3
| 0
| 17
| 22.12
|
CC1COCS(=O)(=O)CN1
|
CC1COCS(=O)(=O)CN1
| true
|
CC1CCCC(C)(C)CC1
|
O=S1(=O)CNCCOC1
| 165.214
| 37.2035
| -0.6755
| 4
| 1
| 21
| 55.4
|
CON=C(C)S(=O)(=O)C=C
|
C=CS(=O)(=O)C(C)=NOC
| false
|
CCCC(C)C(C)(C)CC
| 163.198
| 39.2348
| 0.5245
| 4
| 0
| 19
| 55.73
|
|
C=CC1=NSC(=C1)C1CN1
|
C=Cc1cc(C2CN2)sn1
| false
|
CCC1CCC(C2CC2)C1
|
c1cc(C2CN2)sn1
| 152.222
| 42.9487
| 1.4304
| 3
| 1
| 18
| 34.83
|
CC1=CNC(C(N)=O)=C1Cl
|
Cc1c[nH]c(C(N)=O)c1Cl
| false
|
CC(C)C1CCC(C)C1C
|
c1cc[nH]c1
| 158.588
| 39.0576
| 1.07542
| 1
| 2
| 17
| 58.88
|
C=CC=C1CNS(=O)(=O)N1
|
C=CC=C1CNS(=O)(=O)N1
| true
|
CCCC1CCC(C)(C)C1
|
C=C1CNS(=O)(=O)N1
| 160.198
| 38.3382
| -0.5061
| 2
| 2
| 18
| 58.2
|
OCC1CNNC(=S)NC1
|
OCC1CNNC(=S)NC1
| true
|
CCC1CCCC(C)CC1
|
S=C1NCCCNN1
| 161.23
| 42.3149
| -1.4228
| 3
| 4
| 21
| 56.32
|
O=S1(=O)CC2CC(CN2)N1
|
O=S1(=O)CC2CC(CN2)N1
| true
|
CC1(C)CC2CCC(C2)C1
|
O=S1(=O)CC2CC(CN2)N1
| 162.214
| 37.1182
| -1.3501
| 3
| 2
| 20
| 58.2
|
NC=C(C#N)C1=NN=CS1
|
N#CC(=CN)c1nncs1
| false
|
CCC(CC)C1CCCC1
|
c1nncs1
| 152.182
| 37.6864
| 0.36128
| 5
| 1
| 14
| 75.59
|
NC1=C(NC(=S)NC1)C=O
|
NC1=C(C=O)NC(=S)NC1
| false
|
CCC1CC(C)CCC1C
|
S=C1NC=CCN1
| 157.198
| 41.0138
| -1.1667
| 3
| 3
| 17
| 67.15
|
NC(=O)C1CNCS1(=O)=O
|
NC(=O)C1CNCS1(=O)=O
| true
|
CC(C)C1CCCC1(C)C
|
O=S1(=O)CCNC1
| 164.186
| 34.7719
| -2.1842
| 4
| 2
| 18
| 89.26
|
NC1=C2OCOCC2=CS1
|
Nc1scc2c1OCOC2
| false
|
CC1CCC2CCCCC12
|
c1scc2c1COCO2
| 157.194
| 39.0154
| 1.1968
| 4
| 1
| 17
| 44.48
|
N=C(C#N)N1C=CSC1=N
|
N#CC(=N)n1ccsc1=N
| false
|
CCC(C)C1CCCC1C
|
N=c1[nH]ccs1
| 152.182
| 36.9014
| 0.37802
| 5
| 2
| 14
| 76.42
|
CC1CN1NC1=NSC=C1
|
CC1CN1Nc1ccsn1
| false
|
CC1CC1CC1CCCC1
|
c1cc(NN2CC2)ns1
| 155.226
| 41.9047
| 1.1741
| 4
| 1
| 19
| 27.93
|
C1C2CC3=C(CN12)SN=C3
|
c1nsc2c1CC1CN1C2
| false
|
C1CC2CC3CC3CC2C1
|
c1nsc2c1CC1CN1C2
| 152.222
| 40.016
| 0.8834
| 3
| 0
| 18
| 15.9
|
CNC1=C(Cl)C(O)=C(C)O1
|
CNc1oc(C)c(O)c1Cl
| false
|
CCC1CC(C)C(C)C1C
|
c1ccoc1
| 161.588
| 39.6665
| 1.98872
| 3
| 2
| 18
| 45.4
|
OCC=NN1C=CSC1=N
|
N=c1sccn1N=CCO
| false
|
CCCCC1CCCC1C
|
N=c1[nH]ccs1
| 157.198
| 39.1395
| -0.14473
| 5
| 2
| 17
| 61.37
|
CN(C=O)C1=C(C)N=CS1
|
Cc1ncsc1N(C)C=O
| false
|
CCC(C)C1CCCC1C
|
c1cscn1
| 156.21
| 41.318
| 1.04412
| 3
| 0
| 18
| 33.2
|
C1CC11CCC2=CSN=C12
|
c1snc2c1CCC21CC1
| false
|
C1CC2CCC3(CC3)C2C1
|
c1snc2c1CCC21CC1
| 151.234
| 41.347
| 2.1209
| 2
| 0
| 19
| 12.89
|
O=S1(=O)COCC(C1)C#N
|
N#CC1COCS(=O)(=O)C1
| false
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)CCCOC1
| 161.182
| 33.7088
| -0.47132
| 4
| 0
| 17
| 67.16
|
O=S1(=O)CC2OCC=CC12
|
O=S1(=O)CC2OCC=CC21
| false
|
CC1(C)CC2CCCCC21
|
O=S1(=O)CC2OCC=CC21
| 160.194
| 36.4548
| -0.2616
| 3
| 0
| 18
| 43.37
|
NN=CC1=C(C=CS1)C#C
|
C#Cc1ccsc1C=NN
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 150.206
| 44.0354
| 1.022
| 3
| 1
| 16
| 38.38
|
CC(CONC(N)=S)C=C
|
C=CC(C)CONC(N)=S
| false
|
CCC(C)CCCC(C)C
| 160.242
| 45.2341
| 0.5733
| 2
| 2
| 22
| 47.28
|
|
CC1ONC(=S)N(N)C1C
|
CC1ONC(=S)N(N)C1C
| true
|
CC1CCC(C)C(C)C1C
|
S=C1NCCON1
| 161.23
| 41.7691
| -0.2412
| 3
| 2
| 21
| 50.52
|
CC1C2CN2NC(=S)N1O
|
CC1C2CN2NC(=S)N1O
| true
|
CC1CC2CC2C(C)C1C
|
S=C1NCC2CN2N1
| 159.214
| 39.3152
| -0.4466
| 3
| 2
| 19
| 38.51
|
CC(CNC(N)=S)=CCN
|
CC(=CCN)CNC(N)=S
| false
|
CCCC(C)CCC(C)C
| 159.258
| 47.5995
| -0.2754
| 2
| 3
| 23
| 64.07
|
|
O=S1(=O)CC2OC=COC12
|
O=S1(=O)CC2OC=COC21
| false
|
CC1(C)CC2CCCCC21
|
O=S1(=O)CC2OC=COC21
| 162.166
| 32.6728
| -0.3725
| 4
| 0
| 16
| 52.6
|
COC1(CS(=O)(=O)C1)C=C
|
C=CC1(OC)CS(=O)(=O)C1
| false
|
CCC1(CC)CC(C)(C)C1
|
O=S1(=O)CCC1
| 162.21
| 38.5908
| -0.014
| 3
| 0
| 20
| 43.37
|
CC(C#C)C1=C(C)N=CS1
|
C#CC(C)c1scnc1C
| false
|
CCC(C)C1CCCC1C
|
c1cscn1
| 151.234
| 44.099
| 2.18822
| 2
| 0
| 19
| 12.89
|
CC1OS(=O)(=O)C(=C)C1N
|
C=C1C(N)C(C)OS1(=O)=O
| false
|
CC1CC(C)(C)C(C)C1C
|
C=C1CCOS1(=O)=O
| 163.198
| 36.5822
| -0.4241
| 4
| 1
| 19
| 69.39
|
CC1=CC=C(S1)C1COC1
|
Cc1ccc(C2COC2)s1
| false
|
CC1CCC(C2CCC2)C1
|
c1csc(C2COC2)c1
| 154.234
| 42.616
| 2.17032
| 2
| 0
| 20
| 9.23
|
CCC1=C(N)C(O)=C(C)S1
|
CCc1sc(C)c(O)c1N
| false
|
CCC1CC(C)C(C)C1C
|
c1ccsc1
| 157.238
| 44.5112
| 1.90672
| 3
| 2
| 21
| 46.25
|
CC(C)=CN1C=C(Cl)C=N1
|
CC(C)=Cn1cc(Cl)cn1
| false
|
CC(C)CC1CCC(C)C1
|
c1cn[nH]c1
| 156.616
| 42.858
| 2.4172
| 2
| 0
| 19
| 17.82
|
CC1CCCC=CS1(=O)=O
|
CC1CCCC=CS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
O=S1(=O)C=CCCCC1
| 160.238
| 41.3728
| 1.4873
| 2
| 0
| 22
| 34.14
|
NCC1CN=C2SNC=C12
|
NCC1CN=C2SNC=C21
| false
|
CCC1CCC2CCCC12
|
C1=C2CCN=C2SN1
| 155.226
| 43.6561
| 0.1087
| 4
| 2
| 19
| 50.41
|
COC1=CC(=NC)N(C)S1
|
CN=c1cc(OC)sn1C
| false
|
CCC1CC(C)C(CC)C1
|
N=c1ccs[nH]1
| 158.226
| 41.329
| 0.6257
| 4
| 0
| 20
| 26.52
|
C#CC#CCC1=NN=CS1
|
C#CC#CCc1nncs1
| false
|
CCCCCC1CCCC1
|
c1nncs1
| 148.19
| 40.222
| 0.7172
| 3
| 0
| 14
| 25.78
|
CC1=C(N)C(Cl)=C(S1)C=C
|
C=Cc1sc(C)c(N)c1Cl
| false
|
CCC1CC(C)C(C)C1C
|
c1ccsc1
| 173.668
| 48.5694
| 2.93512
| 2
| 1
| 18
| 26.02
|
CC1CS(=O)(=O)C2CCC12
|
CC1CS(=O)(=O)C2CCC12
| true
|
CC1CC(C)(C)C2CCC12
|
O=S1(=O)CCC2CCC21
| 160.238
| 39.4628
| 0.8295
| 2
| 0
| 22
| 34.14
|
O=S1(=O)C2CNC1C=CC2
|
O=S1(=O)C2CC=CC1NC2
| false
|
CC1(C)C2CCCC1CC2
|
O=S1(=O)C2CC=CC1NC2
| 159.21
| 38.2555
| -0.341
| 3
| 1
| 19
| 46.17
|
CC1=C(Cl)C(=O)N=CC=N1
|
Cc1nccnc(=O)c1Cl
| false
|
CC1CCCCC(C)C1C
|
O=c1ccnccn1
| 156.572
| 38.049
| 0.79862
| 3
| 0
| 15
| 42.85
|
NC(=S)NC(=C)C#CC#C
|
C#CC#CC(=C)NC(N)=S
| false
|
CCCCC(C)CC(C)C
| 150.206
| 45.6701
| -0.0301
| 1
| 2
| 16
| 38.05
|
|
NC1=CC2=C(O1)C(=N)SN2
|
N=c1s[nH]c2cc(N)oc12
| false
|
CC1CC2CCC(C)C2C1
|
N=c1s[nH]c2ccoc12
| 155.182
| 38.7088
| 0.88407
| 4
| 3
| 15
| 78.8
|
CC(C)=CCC1=NC=CS1
|
CC(C)=CCc1nccs1
| false
|
CC(C)CCC1CCCC1
|
c1cscn1
| 153.25
| 45.249
| 2.6518
| 2
| 0
| 21
| 12.89
|
OC1C(=C)CC2=C1N=NS2
|
C=C1Cc2snnc2C1O
| false
|
CC1CC2CCCC2C1C
|
C=C1Cc2nnsc2C1
| 154.194
| 37.7128
| 0.6838
| 4
| 1
| 16
| 46.01
|
CC1CC2OC2S(=O)(=O)C1
|
CC1CC2OC2S(=O)(=O)C1
| true
|
CC1CC2CC2C(C)(C)C1
|
O=S1(=O)CCCC2OC21
| 162.21
| 36.2288
| 0.1659
| 3
| 0
| 20
| 46.67
|
CC1=CC2NC2S(=O)(=O)O1
|
CC1=CC2NC2S(=O)(=O)O1
| true
|
CC1CC2CC2C(C)(C)C1
|
O=S1(=O)OC=CC2NC21
| 161.182
| 34.4735
| -0.4519
| 4
| 1
| 17
| 65.31
|
COC(=C)CC1=NC=NS1
|
C=C(Cc1ncns1)OC
| false
|
CCC(C)CC1CCCC1
|
c1ncsn1
| 156.21
| 39.762
| 1.2407
| 4
| 0
| 18
| 35.01
|
CC(C=C)N(C)NC(N)=S
|
C=CC(C)N(C)NC(N)=S
| false
|
CCC(C)C(C)CC(C)C
| 159.258
| 47.3431
| 0.2409
| 2
| 2
| 23
| 41.29
|
|
CNCC1COS(=O)(=O)N1
|
CNCC1COS(=O)(=O)N1
| true
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)NCCO1
| 166.202
| 35.7222
| -1.561
| 4
| 2
| 20
| 67.43
|
OC1=CC(CC#C)=C(O)S1
|
C#CCc1cc(O)sc1O
| false
|
CCCC1CC(C)CC1C
|
c1ccsc1
| 154.19
| 40.1856
| 1.335
| 3
| 2
| 16
| 40.46
|
CNC(CS(O)(=O)=O)C=C
|
C=CC(CS(=O)(=O)O)NC
| false
|
CCC(CC)CC(C)(C)C
| 165.214
| 39.4603
| -0.3518
| 3
| 2
| 21
| 66.4
|
|
C=CC1CC2=NSC=C2O1
|
C=CC1Cc2nscc2O1
| false
|
CCC1CC2CCCC2C1
|
c1snc2c1OCC2
| 153.206
| 40.431
| 1.6326
| 3
| 0
| 17
| 22.12
|
CCC(=N)NOS(C)(=O)=O
|
CCC(=N)NOS(C)(=O)=O
| true
|
CCC(C)CCC(C)(C)C
| 166.202
| 37.0822
| -0.14553
| 4
| 2
| 20
| 79.25
|
|
CC1OC2=C(CN)SN=C12
|
CC1Oc2c1nsc2CN
| false
|
CCC1CCC2C(C)CC12
|
c1snc2c1OC2
| 156.21
| 39.0484
| 1.0552
| 4
| 1
| 18
| 48.14
|
COC1=NC(=CS1)N1CC1
|
COc1nc(N2CC2)cs1
| false
|
CCC1CCC(C2CC2)C1
|
c1nc(N2CC2)cs1
| 156.21
| 40.879
| 0.9717
| 4
| 0
| 18
| 25.13
|
O=S1(=O)OCCC2CCC12
|
O=S1(=O)OCCC2CCC21
| false
|
CC1(C)CCCC2CCC21
|
O=S1(=O)OCCC2CCC21
| 162.21
| 36.0008
| 0.5151
| 3
| 0
| 20
| 43.37
|
CCS(=O)(=O)COC(C)C
|
CCS(=O)(=O)COC(C)C
| true
|
CCC(C)(C)CCC(C)C
| 166.242
| 40.5488
| 0.8036
| 3
| 0
| 24
| 43.37
|
|
ClC1=COC2=C1CC1NC21
|
Clc1coc2c1CC1NC21
| false
|
CC1CCC2C1CC1CC12
|
c1cc2c(o1)C1NC1C2
| 155.584
| 37.0867
| 1.502
| 2
| 1
| 16
| 35.08
|
O=S1(=O)OC2CC1CC=C2
|
O=S1(=O)OC2C=CCC1C2
| false
|
CC1(C)CC2CCCC1C2
|
O=S1(=O)OC2C=CCC1C2
| 160.194
| 35.9548
| 0.4336
| 3
| 0
| 18
| 43.37
|
C1C=NNC1C1=CC=NS1
|
C1=NNC(c2ccns2)C1
| false
|
C1CCC(C2CCCC2)C1
|
C1=NNC(c2ccns2)C1
| 153.21
| 41.0997
| 1.1633
| 4
| 1
| 17
| 37.28
|
ON=CNS(=O)(=O)CC=C
|
C=CCS(=O)(=O)NC=NO
| false
|
CCCCC(C)(C)CCC
| 164.186
| 37.398
| -0.4907
| 4
| 2
| 18
| 78.76
|
|
O=S1(=O)NC2(CC1C2)C#N
|
N#CC12CC(C1)S(=O)(=O)N2
| false
|
CCC12CC(C1)C(C)(C)C2
|
O=S1(=O)NC2CC1C2
| 158.182
| 33.4215
| -0.65582
| 3
| 1
| 16
| 69.96
|
CCNC1=CC=C(S1)C=C
|
C=Cc1ccc(NCC)s1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 153.25
| 48.5737
| 2.8229
| 2
| 1
| 21
| 12.03
|
OS(=O)(=O)C1C=CCC=C1
|
O=S(=O)(O)C1C=CCC=C1
| false
|
CC(C)(C)C1CCCCC1
|
C1=CCC=CC1
| 160.194
| 38.2336
| 0.7589
| 2
| 1
| 18
| 54.37
|
CCOCS(=O)(=O)C(C)=O
|
CCOCS(=O)(=O)C(C)=O
| true
|
CCCCC(C)(C)C(C)C
| 166.198
| 36.0938
| -0.0583
| 4
| 0
| 20
| 60.44
|
|
C=CC1CC1C1=CC=NS1
|
C=CC1CC1c1ccns1
| false
|
CCC1CC1C1CCCC1
|
c1cc(C2CC2)sn1
| 151.234
| 43.159
| 2.4326
| 2
| 0
| 19
| 12.89
|
OCCC1=CC(CO)=CS1
|
OCCc1cc(CO)cs1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 158.222
| 41.0316
| 0.7752
| 3
| 2
| 20
| 40.46
|
CS(=O)(=O)CC(N)=CC=O
|
CS(=O)(=O)CC(N)=CC=O
| true
|
CCCC(C)CC(C)(C)C
| 163.198
| 38.0452
| -0.9275
| 4
| 1
| 19
| 77.23
|
|
CNC(C)(C)S(=O)(=O)NO
|
CNC(C)(C)S(=O)(=O)NO
| true
|
CCC(C)(C)C(C)(C)CC
| 168.218
| 36.9807
| -0.7495
| 4
| 3
| 22
| 78.43
|
|
OC1(CC1C=C)S(O)(=O)=O
|
C=CC1CC1(O)S(=O)(=O)O
| false
|
CCC1CC1(C)C(C)(C)C
|
C1CC1
| 164.182
| 34.8024
| -0.2313
| 3
| 2
| 18
| 74.6
|
CC(O)C1=NSC(=N)N1C
|
CC(O)c1nsc(=N)n1C
| false
|
CC(C)C1CCC(C)C1C
|
N=c1[nH]cns1
| 159.214
| 37.5735
| 0.01437
| 5
| 2
| 19
| 61.9
|
C=CC(=O)NC1=CN=NS1
|
C=CC(=O)Nc1cnns1
| false
|
CCC(C)CC1CCCC1
|
c1csnn1
| 155.182
| 38.7357
| 0.6626
| 4
| 1
| 15
| 54.88
|
S=C1NN=CC=C(N1)C#N
|
N#CC1=CC=NNC(=S)N1
| false
|
CCC1CCCCC(C)C1
|
S=C1NC=CC=NN1
| 152.182
| 41.0574
| -0.14262
| 3
| 2
| 14
| 60.21
|
O=CCN1CS(=O)(=O)N=C1
|
O=CCN1C=NS(=O)(=O)C1
| false
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)CNC=N1
| 162.17
| 35.0488
| -1.1835
| 4
| 0
| 16
| 66.81
|
NC(=S)NNCC1COC1
|
NC(=S)NNCC1COC1
| true
|
CC(C)CCCC1CCC1
|
C1COC1
| 161.23
| 42.2328
| -1.0294
| 3
| 3
| 21
| 59.31
|
CC#CCOC1=NSN=N1
|
CC#CCOc1nnsn1
| false
|
CCCCCC1CCCC1
|
c1nnsn1
| 155.182
| 36.649
| 0.3352
| 5
| 0
| 15
| 47.9
|
S=C1NOCCN1N1CC1
|
S=C1NOCCN1N1CC1
| true
|
CC1CCCCC1C1CC1
|
S=C1NOCCN1N1CC1
| 159.214
| 39.9647
| -0.6613
| 3
| 1
| 19
| 27.51
|
CCC1=C2SN=CN2C=C1
|
CCc1ccn2cnsc12
| false
|
CCC1CCC2CCCC12
|
c1cc2sncn2c1
| 152.222
| 42.447
| 1.9582
| 3
| 0
| 18
| 17.3
|
OC1=C(Cl)C=CC=CC1=O
|
O=c1ccccc(Cl)c1O
| false
|
CC1CCCCC(C)C1C
|
O=c1cccccc1
| 156.568
| 39.3868
| 1.4058
| 2
| 1
| 15
| 37.3
|
NN1CC(=C)N(C=O)C1=S
|
C=C1CN(N)C(=S)N1C=O
| false
|
CCC1C(C)CC(C)C1C
|
C=C1CNC(=S)N1
| 157.198
| 40.5344
| -0.5673
| 3
| 1
| 17
| 49.57
|
CC(=CCC=O)S(N)(=O)=O
|
CC(=CCC=O)S(N)(=O)=O
| true
|
CCCCC(C)C(C)(C)C
| 163.198
| 37.5452
| -0.2323
| 3
| 1
| 19
| 77.23
|
|
N=C1SNC=C1CC1CO1
|
N=c1s[nH]cc1CC1CO1
| false
|
CC1CCCC1CC1CC1
|
N=c1s[nH]cc1CC1CO1
| 156.21
| 37.9684
| 0.49697
| 3
| 2
| 18
| 52.17
|
NC(C1CO1)C1=NSN=C1
|
NC(c1cnsn1)C1CO1
| false
|
CC(C1CCCC1)C1CC1
|
c1nsnc1CC1CO1
| 157.198
| 36.5774
| -0.0633
| 5
| 1
| 17
| 64.33
|
OCS(=O)(=O)CC#CC#C
|
C#CC#CCS(=O)(=O)CO
| false
|
CCCCCC(C)(C)CC
| 158.178
| 37.4816
| -1.0124
| 3
| 1
| 16
| 54.37
|
|
CCC(=N)N(C)S(N)(=O)=O
|
CCC(=N)N(C)S(N)(=O)=O
| true
|
CCC(C)C(C)C(C)(C)C
| 165.218
| 38.8879
| -0.49103
| 3
| 2
| 21
| 87.25
|
|
COCC(C#N)S(C)(=O)=O
|
COCC(C#N)S(C)(=O)=O
| true
|
CCCC(CC)C(C)(C)C
| 163.198
| 36.1208
| -0.43042
| 4
| 0
| 19
| 67.16
|
|
CC1C2C=NN(C12)C(N)=S
|
CC1C2C=NN(C(N)=S)C12
| false
|
CC(C)C1CCC2C(C)C12
|
C1=NNC2CC12
| 155.226
| 43.5584
| 0.1659
| 2
| 1
| 19
| 41.62
|
OS(=O)(=O)CC(C=C)C#N
|
C=CC(C#N)CS(=O)(=O)O
| false
|
CCC(CC)CC(C)(C)C
| 161.182
| 35.7156
| 0.19998
| 3
| 1
| 17
| 78.16
|
|
CC(=C)S(=O)(=O)COC=C
|
C=COCS(=O)(=O)C(=C)C
| false
|
CCCCC(C)(C)C(C)C
| 162.21
| 39.8828
| 1.0524
| 3
| 0
| 20
| 43.37
|
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