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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1C(N)C1S(N)(=O)=O
|
CCC1C(N)C1S(N)(=O)=O
| true
|
CCC1C(C)C1C(C)(C)C
|
C1CC1
| 164.23
| 38.6516
| -0.9894
| 3
| 2
| 22
| 86.18
|
NC(=C)C1=C(O)C=C(N)S1
|
C=C(N)c1sc(N)cc1O
| false
|
CC1CC(C)C(C(C)C)C1
|
c1ccsc1
| 156.21
| 43.6176
| 0.9653
| 4
| 3
| 18
| 72.27
|
CC1(CN)C=NNS1(=O)=O
|
CC1(CN)C=NNS1(=O)=O
| true
|
CCC1(C)CCCC1(C)C
|
O=S1(=O)CC=NN1
| 163.202
| 38.0069
| -1.3774
| 4
| 2
| 19
| 84.55
|
NC(=S)NC(=N)C(=O)C=C
|
C=CC(=O)C(=N)NC(N)=S
| false
|
CCC(C)C(C)CC(C)C
| 157.198
| 42.8518
| -0.44803
| 3
| 3
| 17
| 78.97
|
|
CS(=O)(=O)C1CCN1C=N
|
CS(=O)(=O)C1CCN1C=N
| true
|
CCC1CCC1C(C)(C)C
|
C1CNC1
| 162.214
| 38.7385
| -0.33013
| 3
| 1
| 20
| 61.23
|
CS(=O)(=O)N1CC1C1CC1
|
CS(=O)(=O)N1CC1C1CC1
| true
|
CC(C)(C)C1CC1C1CC1
|
C1CC1C1CN1
| 161.226
| 38.0618
| 0.0402
| 2
| 0
| 21
| 37.15
|
CC1(CS(=O)(=O)O1)C(N)=N
|
CC1(C(=N)N)CS(=O)(=O)O1
| false
|
CC(C)C1(C)CC(C)(C)C1
|
O=S1(=O)CCO1
| 164.186
| 35.1909
| -0.95893
| 4
| 2
| 18
| 93.24
|
CCN=C1SNC(C=C)=C1
|
C=Cc1cc(=NCC)s[nH]1
| false
|
CCCC1CCC(CC)C1
|
N=c1cc[nH]s1
| 154.238
| 44.8647
| 1.6398
| 2
| 1
| 20
| 28.15
|
S=C1NCC2(CC2)C=NN1
|
S=C1NCC2(C=NN1)CC2
| false
|
CC1CCCC2(CC1)CC2
|
S=C1NCC2(C=NN1)CC2
| 155.226
| 43.8954
| 0.2301
| 2
| 2
| 19
| 36.42
|
C=C1C=CC2C1OS2(=O)=O
|
C=C1C=CC2C1OS2(=O)=O
| true
|
CC1CCC2C1CC2(C)C
|
C=C1C=CC2C1OS2(=O)=O
| 158.178
| 35.8608
| 0.2096
| 3
| 0
| 16
| 43.37
|
NC(=S)NCC(C=C)C#N
|
C=CC(C#N)CNC(N)=S
| false
|
CCC(CC)CCC(C)C
| 155.226
| 44.0881
| 0.14538
| 2
| 2
| 19
| 61.84
|
|
C1NCC2=C(SN=N2)C=C1
|
C1=Cc2snnc2CNC1
| false
|
C1CCC2CCCC2CC1
|
C1=Cc2snnc2CNC1
| 153.21
| 40.6497
| 0.6545
| 4
| 1
| 17
| 37.81
|
CC1NN=C2N(C)SC=C12
|
CC1NN=C2C1=CSN2C
| false
|
CC1CCC2C(C)CCC12
|
C1=C2CNN=C2NS1
| 155.226
| 43.4697
| 0.7691
| 4
| 1
| 19
| 27.63
|
CCCS(=O)(=O)N(C)OC
|
CCCS(=O)(=O)N(C)OC
| true
|
CCCC(C)(C)C(C)CC
| 167.23
| 38.8498
| 0.2194
| 3
| 0
| 23
| 46.61
|
|
C1C2CN1C1=C(C2)SC=C1
|
c1cc2c(s1)CC1CN2C1
| false
|
C1CC2CC3CC(C3)C2C1
|
c1cc2c(s1)CC1CN2C1
| 151.234
| 43.726
| 1.7404
| 2
| 0
| 19
| 3.24
|
NN1C2CCC=C2NC1=S
|
NN1C(=S)NC2=CCCC21
| false
|
CC1CC2CCCC2C1C
|
S=C1NC2=CCCC2N1
| 155.226
| 42.8651
| 0.0965
| 2
| 2
| 19
| 41.29
|
O=CC1=COC2=CSC=C12
|
O=Cc1coc2cscc12
| false
|
CCC1CCC2CCCC12
|
c1cc2cscc2o1
| 152.174
| 39.4785
| 2.3068
| 3
| 0
| 14
| 30.21
|
NCCN1SC(=O)C=C1N
|
NCCn1sc(=O)cc1N
| false
|
CCCC1CC(C)CC1C
|
O=c1cc[nH]s1
| 159.214
| 42.0458
| -0.5493
| 5
| 2
| 19
| 74.04
|
COCOC1=CC=C(C)S1
|
COCOc1ccc(C)s1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 158.222
| 41.56
| 2.03922
| 3
| 0
| 20
| 18.46
|
CCCC(NC)S(C)(=O)=O
|
CCCC(NC)S(C)(=O)=O
| true
|
CCCC(CC)C(C)(C)C
| 165.258
| 42.5995
| 0.3766
| 3
| 1
| 25
| 46.17
|
|
CC(=C)CNS(=O)(=O)C#N
|
C=C(C)CNS(=O)(=O)C#N
| false
|
CCC(C)(C)CCC(C)C
| 160.198
| 37.3495
| -0.03702
| 3
| 1
| 18
| 69.96
|
|
CCC1=C(N)SC(=N)N1C
|
CCc1c(N)sc(=N)n1C
| false
|
CCC1C(C)CC(C)C1C
|
N=c1[nH]ccs1
| 157.242
| 42.9351
| 0.71067
| 4
| 2
| 21
| 54.8
|
NN1C(=N)SC=C1C1CO1
|
N=c1scc(C2CO2)n1N
| false
|
CC1CCC(C2CC2)C1C
|
N=c1[nH]c(C2CO2)cs1
| 157.198
| 37.0071
| -0.18583
| 5
| 2
| 17
| 67.33
|
CC1NCC1ONC(N)=S
|
CC1NCC1ONC(N)=S
| true
|
CC(C)CCC1CCC1C
|
C1CNC1
| 161.23
| 42.2588
| -0.8885
| 3
| 3
| 21
| 59.31
|
CC1=C(OC(N)=C1Cl)C=C
|
C=Cc1oc(N)c(Cl)c1C
| false
|
CCC1CC(C)C(C)C1C
|
c1ccoc1
| 157.6
| 42.9584
| 2.46662
| 2
| 1
| 18
| 39.16
|
CC1NS(=O)(=O)NC2CC12
|
CC1NS(=O)(=O)NC2CC12
| true
|
CC1CC(C)(C)CC2CC12
|
O=S1(=O)NCC2CC2N1
| 162.214
| 36.5482
| -0.799
| 2
| 2
| 20
| 58.2
|
CCN(C)N=C1ON=CS1
|
CCN(C)N=c1oncs1
| false
|
CCC(C)CC1CCCC1
|
N=c1oncs1
| 159.214
| 38.247
| 0.5035
| 5
| 0
| 19
| 41.63
|
OC1=CC2=C(S1)C(=O)NC2
|
O=C1NCc2cc(O)sc21
| false
|
CC1CC2CCC(C)C2C1
|
O=C1NCc2ccsc21
| 155.178
| 37.154
| 0.6971
| 3
| 2
| 15
| 49.33
|
CC1CS(=O)(=O)CC11CN1
|
CC1CS(=O)(=O)CC12CN2
| false
|
CC1CC(C)(C)CC12CC2
|
O=S1(=O)CCC2(CN2)C1
| 161.226
| 38.5515
| -0.6071
| 3
| 1
| 21
| 56.08
|
CC(C)(O)C1=NC(N)=NS1
|
CC(C)(O)c1nc(N)ns1
| false
|
CC1CCC(C(C)(C)C)C1
|
c1ncsn1
| 159.214
| 39.5662
| 0.3477
| 5
| 2
| 19
| 72.03
|
CCS(=O)(=O)C(C=C)=NO
|
C=CC(=NO)S(=O)(=O)CC
| false
|
CCC(CC)C(C)(C)CC
| 163.198
| 38.8793
| 0.3948
| 4
| 1
| 19
| 66.73
|
|
CC1NC(=S)N2N=CCC12
|
CC1NC(=S)N2N=CCC12
| true
|
CC1CC(C)C2CCCC12
|
S=C1NCC2CC=NN12
| 155.226
| 43.9317
| 0.3231
| 2
| 1
| 19
| 27.63
|
CNN(C(N)=S)C(=C)C#C
|
C#CC(=C)N(NC)C(N)=S
| false
|
CCC(C)C(CC)C(C)C
| 155.226
| 45.6571
| -0.1867
| 2
| 2
| 19
| 41.29
|
|
CC(O)C1=C(O)SC(C)=N1
|
Cc1nc(C(C)O)c(O)s1
| false
|
CC1CC(C)C(C(C)C)C1
|
c1cscn1
| 159.21
| 39.1496
| 1.21042
| 4
| 2
| 19
| 53.35
|
CC(O)C(=C)C1=CC=NS1
|
C=C(c1ccns1)C(C)O
| false
|
CC(C)C(C)C1CCCC1
|
c1cnsc1
| 155.222
| 42.8288
| 1.5371
| 3
| 1
| 19
| 33.12
|
O=S1(=O)CNCC(C1)C#N
|
N#CC1CNCS(=O)(=O)C1
| false
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)CCCNC1
| 160.198
| 35.7595
| -0.89832
| 4
| 1
| 18
| 69.96
|
CNC(C)CC1=CN=NS1
|
CNC(C)Cc1cnns1
| false
|
CCC(C)CC1CCCC1
|
c1csnn1
| 157.242
| 42.1347
| 0.6885
| 4
| 1
| 21
| 37.81
|
CC1=C(C)N=C(CCO)S1
|
Cc1nc(CCO)sc1C
| false
|
CCCC1CC(C)C(C)C1
|
c1cscn1
| 157.238
| 42.3778
| 1.29474
| 3
| 1
| 21
| 33.12
|
NS(=O)(=O)CC(=C)C1CC1
|
C=C(CS(N)(=O)=O)C1CC1
| false
|
CC(CC(C)(C)C)C1CC1
|
C1CC1
| 161.226
| 39.8382
| 0.2411
| 2
| 1
| 21
| 60.16
|
CCN(C=C)S(=O)(=O)C#N
|
C=CN(CC)S(=O)(=O)C#N
| false
|
CCC(CC)C(C)(C)CC
| 160.198
| 37.1098
| 0.26268
| 3
| 0
| 18
| 61.17
|
|
CNS(=O)(=O)C(C)=NN=C
|
C=NN=C(C)S(=O)(=O)NC
| false
|
CCCC(C)C(C)(C)CC
| 163.202
| 40.6375
| -0.4304
| 4
| 1
| 19
| 70.89
|
|
CN1C(=O)NC=CNC1=S
|
CN1C(=O)NC=CNC1=S
| true
|
CC1CCCCC(C)C1C
|
O=C1NC=CNC(=S)N1
| 157.198
| 41.1684
| -0.0129
| 2
| 2
| 17
| 44.37
|
CC(=O)NC1=CNSC1=N
|
CC(=O)Nc1c[nH]sc1=N
| false
|
CC(C)CC1CCCC1C
|
N=c1cc[nH]s1
| 157.198
| 38.8281
| 0.51407
| 3
| 3
| 17
| 68.74
|
O=S1(=O)COC2=NNC=C12
|
O=S1(=O)COc2n[nH]cc21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)COc2n[nH]cc21
| 160.154
| 31.2685
| -0.4667
| 4
| 1
| 14
| 72.05
|
CC1(C)OC(C)(C)S1(=O)=O
|
CC1(C)OC(C)(C)S1(=O)=O
| true
|
CC1(C)CC(C)(C)C1(C)C
|
O=S1(=O)COC1
| 164.226
| 38.1628
| 0.9036
| 3
| 0
| 22
| 43.37
|
CCOS(=O)(=O)C(C)CN
|
CCOS(=O)(=O)C(C)CN
| true
|
CCCC(C)(C)C(C)CC
| 167.23
| 39.0622
| -0.3001
| 4
| 1
| 23
| 69.39
|
|
NS(=O)(=O)C1NCCC1O
|
NS(=O)(=O)C1NCCC1O
| true
|
CC1CCCC1C(C)(C)C
|
C1CCNC1
| 166.202
| 35.5217
| -2.0448
| 4
| 3
| 20
| 92.42
|
CC#CCC1=CSN=C1N
|
CC#CCc1csnc1N
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 152.222
| 43.6804
| 1.2911
| 3
| 1
| 18
| 38.91
|
CCC12NC(=S)NC1C2O
|
CCC12NC(=S)NC1C2O
| true
|
CCC12CC(C)CC1C2C
|
S=C1NC2CC2N1
| 158.226
| 41.6862
| -0.644
| 2
| 3
| 20
| 44.29
|
CC#CS(=O)(=O)C=CCO
|
CC#CS(=O)(=O)C=CCO
| true
|
CCCCC(C)(C)CCC
| 160.194
| 38.5956
| -0.112
| 3
| 1
| 18
| 54.37
|
|
COC=C1CNNS1(=O)=O
|
COC=C1CNNS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
C=C1CNNS1(=O)=O
| 164.186
| 35.1502
| -1.0882
| 4
| 2
| 18
| 67.43
|
OS(=O)(=O)C#CC(=C)C=C
|
C=CC(=C)C#CS(=O)(=O)O
| false
|
CCC(C)CCC(C)(C)C
| 158.178
| 38.6616
| 0.5773
| 2
| 1
| 16
| 54.37
|
|
CC1=C(Cl)C=CN=C1C=O
|
Cc1c(Cl)ccnc1C=O
| false
|
CCC1CCCC(C)C1C
|
c1ccncc1
| 155.584
| 39.3715
| 1.85592
| 2
| 0
| 16
| 29.96
|
CC#CCC(=C)NC(N)=S
|
C=C(CC#CC)NC(N)=S
| false
|
CCCCC(C)CC(C)C
| 154.238
| 47.1281
| 0.7467
| 1
| 2
| 20
| 38.05
|
|
CNC(=O)CC1=CC=NS1
|
CNC(=O)Cc1ccns1
| false
|
CCC(C)CC1CCCC1
|
c1cnsc1
| 156.21
| 39.8847
| 0.4316
| 3
| 1
| 18
| 41.99
|
CC1(CC1)ONC(=S)NN
|
CC1(ONC(=S)NN)CC1
| false
|
CCC(C)CCC1(C)CC1
|
C1CC1
| 161.23
| 41.7808
| -0.1917
| 3
| 3
| 21
| 59.31
|
CC(C#C)C1=C(O)N=CS1
|
C#CC(C)c1scnc1O
| false
|
CCC(C)C1CCCC1C
|
c1cscn1
| 153.206
| 41.0268
| 1.5854
| 3
| 1
| 17
| 33.12
|
C=C1C=CC2(CO2)S1(=O)=O
|
C=C1C=CC2(CO2)S1(=O)=O
| true
|
CC1CCC2(CC2)C1(C)C
|
C=C1C=CC2(CO2)S1(=O)=O
| 158.178
| 35.8828
| 0.2112
| 3
| 0
| 16
| 46.67
|
C1C2CNC3=C(N=CS3)C12
|
c1nc2c(s1)NCC1CC21
| false
|
C1CC2CCC3CC3C2C1
|
c1nc2c(s1)NCC1CC21
| 152.222
| 41.4517
| 1.6721
| 3
| 1
| 18
| 24.92
|
C=CC1=CC2=C(NC=C2)S1
|
C=Cc1cc2cc[nH]c2s1
| false
|
CCC1CC2CCCC2C1
|
c1cc2ccsc2[nH]1
| 149.218
| 46.2667
| 2.8724
| 1
| 1
| 17
| 15.79
|
CC(=O)NN1C=CC(Cl)=C1
|
CC(=O)Nn1ccc(Cl)c1
| false
|
CC(C)CC1CCC(C)C1
|
c1cc[nH]c1
| 158.588
| 39.4837
| 1.2315
| 2
| 1
| 17
| 34.03
|
NC(=S)NN1CCC(=O)C1
|
NC(=S)NN1CCC(=O)C1
| true
|
CC(C)CC1CCC(C)C1
|
O=C1CCNC1
| 159.214
| 41.1181
| -0.9906
| 3
| 2
| 19
| 58.36
|
CC12CC1S(=O)(=O)C(=C)C2
|
C=C1CC2(C)CC2S1(=O)=O
| false
|
CC1CC2(C)CC2C1(C)C
|
C=C1CC2CC2S1(=O)=O
| 158.222
| 39.1888
| 1.0972
| 2
| 0
| 20
| 34.14
|
CNC1=CC(=NC)N(O)S1
|
CN=c1cc(NC)sn1O
| false
|
CCC1CC(C)C(CC)C1
|
N=c1ccs[nH]1
| 159.214
| 40.5272
| 0.3591
| 5
| 2
| 19
| 49.55
|
CCC1=C(N)N=C(S1)C#N
|
CCc1sc(C#N)nc1N
| false
|
CCC1CC(C)C(CC)C1
|
c1cscn1
| 153.21
| 40.6194
| 1.15938
| 4
| 1
| 17
| 62.7
|
CC(O)CNS(=O)(=O)C#C
|
C#CS(=O)(=O)NCC(C)O
| false
|
CCC(C)(C)CCC(C)C
| 163.198
| 37.4363
| -1.1227
| 3
| 2
| 19
| 66.4
|
|
OC1=C(O)C=C(S1)C1CN1
|
Oc1cc(C2CN2)sc1O
| false
|
CC1CC(C2CC2)CC1C
|
c1csc(C2CN2)c1
| 157.194
| 38.3923
| 0.8036
| 4
| 3
| 17
| 62.4
|
OC1CCC(=O)S(=O)(=O)C1
|
O=C1CCC(O)CS1(=O)=O
| false
|
CC1CCC(C)C(C)(C)C1
|
O=C1CCCCS1(=O)=O
| 164.182
| 34.0346
| -0.9175
| 4
| 1
| 18
| 71.44
|
OC1=C2CCC=CC2=NS1
|
Oc1snc2c1CCC=C2
| false
|
CC1CCC2CCCCC12
|
C1=Cc2nscc2CC1
| 153.206
| 41.1338
| 1.8081
| 3
| 1
| 17
| 33.12
|
CCON=CCS(N)(=O)=O
|
CCON=CCS(N)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 166.202
| 38.0922
| -0.7028
| 4
| 1
| 20
| 81.75
|
|
CNC(C)C1CS(=O)(=O)N1
|
CNC(C)C1CS(=O)(=O)N1
| true
|
CCC(C)C1CC(C)(C)C1
|
O=S1(=O)CCN1
| 164.23
| 39.2322
| -1.1041
| 3
| 2
| 22
| 58.2
|
CC(O)CC1CS(=O)(=O)N1
|
CC(O)CC1CS(=O)(=O)N1
| true
|
CC(C)CC1CC(C)(C)C1
|
O=S1(=O)CCN1
| 165.214
| 37.0083
| -0.9411
| 3
| 2
| 21
| 66.4
|
O=CC(C=O)C1=CN=CS1
|
O=CC(C=O)c1cncs1
| false
|
CCC(CC)C1CCCC1
|
c1cscn1
| 155.178
| 36.983
| 0.6245
| 4
| 0
| 15
| 47.03
|
CCC(=CC)N(C)C(N)=S
|
CC=C(CC)N(C)C(N)=S
| false
|
CCC(CC)C(C)C(C)C
| 158.27
| 48.5964
| 1.4756
| 1
| 1
| 24
| 29.26
|
|
NN(C1CC1)C(=S)N1CC1
|
NN(C(=S)N1CC1)C1CC1
| false
|
CC(C1CC1)C(C)C1CC1
|
S=C(NC1CC1)N1CC1
| 157.242
| 43.2194
| -0.075
| 2
| 1
| 21
| 32.27
|
CCCN(O)C(=S)N(C)C
|
CCCN(O)C(=S)N(C)C
| true
|
CCCC(C)C(C)C(C)C
| 162.258
| 45.0685
| 0.9341
| 2
| 1
| 24
| 26.71
|
|
CC1=CC(=C)N(O)S1(=O)=O
|
C=C1C=C(C)S(=O)(=O)N1O
| false
|
CC1CC(C)C(C)(C)C1C
|
C=C1C=CS(=O)(=O)N1
| 161.182
| 35.4423
| 0.4385
| 3
| 1
| 17
| 57.61
|
CCC(O)C1=C(N)C=NS1
|
CCC(O)c1sncc1N
| false
|
CCC(C)C1CCCC1C
|
c1cnsc1
| 158.226
| 41.7772
| 1.1687
| 4
| 2
| 20
| 59.14
|
CNC1(CNS1(=O)=O)C#N
|
CNC1(C#N)CNS1(=O)=O
| false
|
CCC1(CC)CCC1(C)C
|
O=S1(=O)CCN1
| 161.186
| 34.3262
| -1.64132
| 4
| 2
| 17
| 81.99
|
CNN1CC=C(C)NC1=S
|
CNN1CC=C(C)NC1=S
| true
|
CCC1CCC(C)CC1C
|
S=C1NC=CCN1
| 157.242
| 45.2564
| 0.2147
| 2
| 2
| 21
| 27.3
|
CCC12NC1CNS2(=O)=O
|
CCC12NC1CNS2(=O)=O
| true
|
CCC12CC1CCC2(C)C
|
O=S1(=O)NCC2NC21
| 162.214
| 36.8682
| -1.0025
| 3
| 2
| 20
| 68.11
|
CCC1=C(OC)N=C(C)S1
|
CCc1sc(C)nc1OC
| false
|
CCC1CC(C)CC1CC
|
c1cscn1
| 157.238
| 42.781
| 2.02252
| 3
| 0
| 21
| 22.12
|
CC=CC1NC(=S)N2CC12
|
CC=CC1NC(=S)N2CC12
| true
|
CCCC1CC(C)C2CC12
|
S=C1NCC2CN12
| 154.238
| 44.8297
| 0.5034
| 1
| 1
| 20
| 15.04
|
CCC1NCC2=C1SN=N2
|
CCC1NCc2nnsc21
| false
|
CCC1CCC2CCCC12
|
C1NCc2snnc21
| 155.226
| 39.7807
| 1.0924
| 4
| 1
| 19
| 37.81
|
CC1C=CN2SC(=O)C=C12
|
CC1C=Cn2sc(=O)cc21
| false
|
CC1CC2CCC(C)C2C1
|
O=c1cc2n(s1)C=CC2
| 153.206
| 42.324
| 1.4976
| 3
| 0
| 17
| 22
|
COCC=CC1=NSN=C1
|
COCC=Cc1cnsn1
| false
|
CCCCCC1CCCC1
|
c1cnsn1
| 156.21
| 40.819
| 1.1977
| 4
| 0
| 18
| 35.01
|
C=CNC(=S)NC1CCC1
|
C=CNC(=S)NC1CCC1
| true
|
CCCC(C)CC1CCC1
|
C1CCC1
| 156.254
| 46.7054
| 1.1465
| 1
| 2
| 22
| 24.06
|
CC1=C2C(CO)NC2=NS1
|
Cc1snc2c1C(CO)N2
| false
|
CCC1CC2CCC(C)C12
|
c1snc2c1CN2
| 156.21
| 40.3005
| 0.91042
| 4
| 2
| 18
| 45.15
|
COC1=C(Cl)C(=N)N(C)N1
|
COc1[nH]n(C)c(=N)c1Cl
| false
|
CCC1CC(C)C(C)C1C
|
N=c1cc[nH][nH]1
| 161.592
| 37.1804
| 0.49467
| 3
| 2
| 18
| 53.8
|
OC1=CC(=CS1)C(=C)C#C
|
C#CC(=C)c1csc(O)c1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 150.202
| 43.8508
| 2.1001
| 2
| 1
| 16
| 20.23
|
C=C1COCC2=CSN=C12
|
C=C1COCc2csnc21
| false
|
CC1CCCC2CCCC12
|
C=C1COCc2csnc21
| 153.206
| 40.804
| 1.6865
| 3
| 0
| 17
| 22.12
|
CC=C1C(=C)C=NS1(=O)=O
|
C=C1C=NS(=O)(=O)C1=CC
| false
|
CCC1C(C)CCC1(C)C
|
C=C1C=NS(=O)(=O)C1=C
| 157.194
| 40.3088
| 0.8606
| 2
| 0
| 17
| 46.5
|
NC(CC1=CSC=C1)C=C
|
C=CC(N)Cc1ccsc1
| false
|
CCC(C)CC1CCCC1
|
c1ccsc1
| 153.25
| 46.1954
| 1.8039
| 2
| 1
| 21
| 26.02
|
N=CN1CS(=O)(=O)CC=N1
|
N=CN1CS(=O)(=O)CC=N1
| true
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)CC=NNC1
| 161.186
| 37.7685
| -0.73283
| 4
| 1
| 17
| 73.59
|
CC1(C)CNC1S(O)(=O)=O
|
CC1(C)CNC1S(=O)(=O)O
| false
|
CC(C)(C)C1CCC1(C)C
|
C1CNC1
| 165.214
| 37.1203
| -0.1703
| 3
| 2
| 21
| 66.4
|
CC1CC=C(C)OS1(=O)=O
|
CC1=CCC(C)S(=O)(=O)O1
| false
|
CC1CCC(C)C(C)(C)C1
|
O=S1(=O)CCC=CO1
| 162.21
| 37.8408
| 1.0288
| 3
| 0
| 20
| 43.37
|
NC(=S)N1CC2CC1CN2
|
NC(=S)N1CC2CC1CN2
| true
|
CC(C)C1CC2CCC1C2
|
C1NC2CNC1C2
| 157.242
| 43.6871
| -0.7239
| 2
| 2
| 21
| 41.29
|
CC12CN1C(=S)N1CCC21
|
CC12CN1C(=S)N1CCC12
| false
|
CC1C2CCC2C2(C)CC12
|
S=C1N2CCC2C2CN12
| 154.238
| 42.82
| 0.4335
| 1
| 0
| 20
| 6.25
|
CCC1=CN=CC(N)=C1Cl
|
CCc1cncc(N)c1Cl
| false
|
CCC1CCCC(C)C1C
|
c1ccncc1
| 156.616
| 43.0374
| 1.8796
| 2
| 1
| 19
| 38.91
|
CNC(=S)N(O)C=CC=C
|
C=CC=CN(O)C(=S)NC
| false
|
CCCCC(C)C(C)CC
| 158.226
| 44.6202
| 0.8816
| 2
| 2
| 20
| 35.5
|
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