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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCNC1=CSC(O)=C1Cl
|
CCNc1csc(O)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 177.656
| 45.1575
| 2.5389
| 3
| 2
| 18
| 32.26
|
N#CC1=NN2N=CSC2=C1
|
N#Cc1cc2scnn2n1
| false
|
CCC1CC2CCCC2C1
|
c1cc2scnn2n1
| 150.166
| 35.579
| 0.66248
| 5
| 0
| 12
| 53.98
|
OC1CS(=O)(=O)C2CCC12
|
O=S1(=O)CC(O)C2CCC21
| false
|
CC1CC(C)(C)C2CCC12
|
O=S1(=O)CCC2CCC21
| 162.21
| 36.3056
| -0.4457
| 3
| 1
| 20
| 54.37
|
CC1C(N)CC2=C1N=CS2
|
CC1c2ncsc2CC1N
| false
|
CC1CC2CCCC2C1C
|
c1nc2c(s1)CCC2
| 154.238
| 42.2084
| 1.13
| 3
| 1
| 20
| 38.91
|
CCCNC1=CC(=O)SN1
|
CCCNc1cc(=O)s[nH]1
| false
|
CCCCC1CCC(C)C1
|
O=c1cc[nH]s1
| 158.226
| 43.7204
| 1.2583
| 3
| 2
| 20
| 44.89
|
CC1=NC(=N)SN1CC#C
|
C#CCn1sc(=N)nc1C
| false
|
CCCC1CC(C)CC1C
|
N=c1nc[nH]s1
| 153.21
| 39.5287
| 0.36569
| 4
| 1
| 17
| 41.67
|
CC1C(C)C1C1=CSN=N1
|
CC1C(C)C1c1csnn1
| false
|
CC1C(C)C1C1CCCC1
|
c1snnc1C1CC1
| 154.238
| 40.978
| 1.9075
| 3
| 0
| 20
| 25.78
|
CC1(CN1)C1=C(Cl)C=CO1
|
CC1(c2occc2Cl)CN1
| false
|
CC1CCCC1C1(C)CC1
|
c1coc(C2CN2)c1
| 157.6
| 39.0727
| 1.7514
| 2
| 1
| 18
| 35.08
|
NS(=O)(=O)C1=CN=CC1=O
|
NS(=O)(=O)C1=CN=CC1=O
| true
|
CC1CCCC1C(C)(C)C
|
O=C1C=CN=C1
| 160.154
| 34.6892
| -1.2302
| 4
| 1
| 14
| 89.59
|
NC12CC(OS1(=O)=O)C=C2
|
NC12C=CC(C1)OS2(=O)=O
| false
|
CC1(C)CC2CCC1(C)C2
|
O=S1(=O)OC2C=CC1C2
| 161.182
| 34.4682
| -0.6701
| 4
| 1
| 17
| 69.39
|
CN1NC(=O)C(=C)NC1=S
|
C=C1NC(=S)N(C)NC1=O
| false
|
CC1CC(C)C(C)CC1C
|
C=C1NC(=S)NNC1=O
| 157.198
| 40.7794
| -0.6488
| 2
| 2
| 17
| 44.37
|
CC1=C(NN=C)NC=C1Cl
|
C=NNc1[nH]cc(Cl)c1C
| false
|
CCCC1CCC(C)C1C
|
c1cc[nH]c1
| 157.604
| 43.7114
| 2.00402
| 2
| 2
| 18
| 40.18
|
O=S1(=O)CC2=C(C1)N=NN2
|
O=S1(=O)Cc2nn[nH]c2C1
| false
|
CC1(C)CC2CCCC2C1
|
O=S1(=O)Cc2nn[nH]c2C1
| 159.17
| 32.7105
| -0.7669
| 4
| 1
| 15
| 75.71
|
NCC1=CC=C(NC=N)S1
|
N=CNc1ccc(CN)s1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 155.226
| 44.6168
| 1.22577
| 3
| 3
| 19
| 61.9
|
COC(=O)C1=C(C)SC=N1
|
COC(=O)c1ncsc1C
| false
|
CCC(C)C1CCCC1C
|
c1cscn1
| 157.194
| 38.1905
| 1.23812
| 4
| 0
| 17
| 39.19
|
ClC1=C(ON=C1C=O)C#C
|
C#Cc1onc(C=O)c1Cl
| false
|
CCC1CCC(CC)C1C
|
c1cnoc1
| 155.54
| 34.8355
| 1.1218
| 3
| 0
| 12
| 43.1
|
CC1OS(=O)(=O)NC2CC12
|
CC1OS(=O)(=O)NC2CC21
| false
|
CC1CC(C)(C)CC2CC12
|
O=S1(=O)NC2CC2CO1
| 163.198
| 34.4975
| -0.372
| 3
| 1
| 19
| 55.4
|
CC1=NC=NC2=C1SC=N2
|
Cc1ncnc2ncsc12
| false
|
CC1CCCC2CCCC12
|
c1ncc2scnc2n1
| 151.194
| 39.947
| 1.39472
| 4
| 0
| 15
| 38.67
|
CN1CC(CO)NS1(=O)=O
|
CN1CC(CO)NS1(=O)=O
| true
|
CCC1CC(C)C(C)(C)C1
|
O=S1(=O)NCCN1
| 166.202
| 35.5593
| -1.8729
| 3
| 2
| 20
| 69.64
|
CCC1(C)CC2=CSC=C12
|
CCC1(C)Cc2cscc21
| false
|
CCC1(C)CC2CCCC21
|
c1scc2c1CC2
| 152.262
| 45.666
| 2.9719
| 1
| 0
| 22
| 0
|
O=CC1=CCC2=NSC=C12
|
O=CC1=CCc2nscc21
| false
|
CCC1CCC2CCCC12
|
C1=Cc2csnc2C1
| 151.19
| 39.859
| 1.2815
| 3
| 0
| 15
| 29.96
|
O=CC1CC2=NSC=C2O1
|
O=CC1Cc2nscc2O1
| false
|
CCC1CC2CCCC2C1
|
c1snc2c1OCC2
| 155.178
| 36.298
| 0.6455
| 4
| 0
| 15
| 39.19
|
OC1=CC2=C(S1)C(=N)NC2
|
N=C1NCc2cc(O)sc21
| false
|
CC1CC2CCC(C)C2C1
|
N=C1NCc2ccsc21
| 154.194
| 39.6522
| 0.88227
| 3
| 3
| 16
| 56.11
|
CCOC1=C(NC)C=CS1
|
CCOc1sccc1NC
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 157.238
| 45.0347
| 2.1885
| 3
| 1
| 21
| 21.26
|
CC(=O)C1=CNC(N)=C1Cl
|
CC(=O)c1c[nH]c(N)c1Cl
| false
|
CC(C)C1CCC(C)C1C
|
c1cc[nH]c1
| 158.588
| 40.2196
| 1.4529
| 2
| 2
| 17
| 58.88
|
O=S1(=O)OCC(=C1)N1CC1
|
O=S1(=O)C=C(N2CC2)CO1
| false
|
CC1(C)CCC(C2CC2)C1
|
O=S1(=O)C=C(N2CC2)CO1
| 161.182
| 34.5278
| -0.4966
| 4
| 0
| 17
| 46.38
|
CC1N=C(NS1(=O)=O)C#N
|
CC1N=C(C#N)NS1(=O)=O
| false
|
CCC1CC(C)C(C)(C)C1
|
O=S1(=O)CN=CN1
| 159.17
| 34.5655
| -0.81252
| 4
| 1
| 15
| 82.32
|
C=CC1=C(SC(=N)N1)N=O
|
C=Cc1[nH]c(=N)sc1N=O
| false
|
CCC1CC(C)CC1CC
|
N=c1[nH]ccs1
| 155.182
| 40.0704
| 1.59657
| 4
| 2
| 15
| 69.07
|
OC1=CSC2=C1CCCO2
|
Oc1csc2c1CCCO2
| false
|
CC1CCC2CCCCC12
|
c1cc2c(s1)OCCC2
| 156.206
| 39.7998
| 1.7787
| 3
| 1
| 18
| 29.46
|
CS(=O)(=O)C#CCCC=C
|
C=CCCC#CS(C)(=O)=O
| false
|
CCCCCCC(C)(C)C
| 158.222
| 42.0508
| 0.9581
| 2
| 0
| 20
| 34.14
|
|
CC1=NC(NN)=CC=C1Cl
|
Cc1nc(NN)ccc1Cl
| false
|
CCC1CCC(C)C(C)C1
|
c1ccncc1
| 157.604
| 41.7941
| 1.32902
| 3
| 2
| 18
| 50.94
|
CC(C)(N)C1=C(O)SN=N1
|
CC(C)(N)c1nnsc1O
| false
|
CC1CCCC1C(C)(C)C
|
c1csnn1
| 159.214
| 38.7872
| 0.4375
| 5
| 2
| 19
| 72.03
|
CN1CC(N)S(=O)(=O)N=C1
|
CN1C=NS(=O)(=O)C(N)C1
| false
|
CC1CCC(C)(C)C(C)C1
|
O=S1(=O)CCNC=N1
| 163.202
| 38.0172
| -1.4253
| 4
| 1
| 19
| 75.76
|
CN(C1CN(C)C1)C(N)=S
|
CN1CC(N(C)C(N)=S)C1
| false
|
CC1CC(C(C)C(C)C)C1
|
C1CNC1
| 159.258
| 45.8334
| -0.5242
| 2
| 1
| 23
| 32.5
|
CS(=O)(=O)C1=CN=NN=C1
|
CS(=O)(=O)c1cnnnc1
| false
|
CC(C)(C)C1CCCCC1
|
c1cnnnc1
| 159.17
| 32.9368
| -0.7249
| 5
| 0
| 15
| 72.81
|
C=CC12COS(=O)(=O)C1N2
|
C=CC12COS(=O)(=O)C1N2
| true
|
CCC12CCC(C)(C)C1C2
|
O=S1(=O)OCC2NC21
| 161.182
| 34.7235
| -0.7995
| 4
| 1
| 17
| 65.31
|
O=CC12OC1C=CS2(=O)=O
|
O=CC12OC1C=CS2(=O)=O
| true
|
CCC12CC1CCC2(C)C
|
O=S1(=O)C=CC2OC21
| 160.15
| 31.7278
| -0.7775
| 4
| 0
| 14
| 63.74
|
NC(=N)C1=CSN=C1C=O
|
N=C(N)c1csnc1C=O
| false
|
CCC1CCCC1C(C)C
|
c1cnsc1
| 155.182
| 38.5176
| 0.23967
| 4
| 2
| 15
| 79.83
|
CC(C)C1=C(C)C=C(O)S1
|
Cc1cc(O)sc1C(C)C
| false
|
CC1CC(C)C(C(C)C)C1
|
c1ccsc1
| 156.25
| 44.8098
| 2.88552
| 2
| 1
| 22
| 20.23
|
CNN1CC(=C)CS1(=O)=O
|
C=C1CN(NC)S(=O)(=O)C1
| false
|
CCC1CC(C)CC1(C)C
|
C=C1CNS(=O)(=O)C1
| 162.214
| 38.6925
| -0.6776
| 3
| 1
| 20
| 49.41
|
CC1CC2CN2C(=S)NN1
|
CC1CC2CN2C(=S)NN1
| true
|
CC1CCC(C)C2CC2C1
|
S=C1NNCCC2CN12
| 157.242
| 43.4424
| -0.1581
| 2
| 2
| 21
| 27.07
|
CC1C2CN(O)C(=S)NC12
|
CC1C2CN(O)C(=S)NC12
| true
|
CC1CC2C(C)C2CC1C
|
S=C1NCC2CC2N1
| 158.226
| 40.6682
| 0.2002
| 2
| 2
| 20
| 35.5
|
OC1CC2CNC1S2(=O)=O
|
O=S1(=O)C2CNC1C(O)C2
| false
|
CC1CC2CCC1C2(C)C
|
O=S1(=O)C2CCC1NC2
| 163.198
| 35.1223
| -1.5363
| 4
| 2
| 19
| 66.4
|
CCN1SC(=NO)C(N)=C1
|
CCn1cc(N)c(=NO)s1
| false
|
CCC1CC(C)C(CC)C1
|
N=c1cc[nH]s1
| 159.214
| 39.7449
| 0.4416
| 5
| 2
| 19
| 63.54
|
OC1CC2COC1S2(=O)=O
|
O=S1(=O)C2COC1C(O)C2
| false
|
CC1CC2CCC1C2(C)C
|
O=S1(=O)C2CCC1OC2
| 164.182
| 33.0716
| -1.1093
| 4
| 1
| 18
| 63.6
|
CC(OS(C)(=O)=O)=CC#N
|
CC(=CC#N)OS(C)(=O)=O
| false
|
CCCC(C)CC(C)(C)C
| 161.182
| 35.2988
| 0.38998
| 4
| 0
| 17
| 67.16
|
|
OCC1=CS(=O)(=O)C(=O)C1
|
O=C1CC(CO)=CS1(=O)=O
| false
|
CCC1CC(C)C(C)(C)C1
|
O=C1CC=CS1(=O)=O
| 162.166
| 33.7126
| -0.7923
| 4
| 1
| 16
| 71.44
|
OC(CS(=O)(=O)C=C)C#N
|
C=CS(=O)(=O)CC(O)C#N
| false
|
CCC(C)CC(C)(C)CC
| 161.182
| 35.6036
| -0.57082
| 4
| 1
| 17
| 78.16
|
|
COCC(=O)C1=CN=CS1
|
COCC(=O)c1cncs1
| false
|
CCCC(C)C1CCCC1
|
c1cscn1
| 157.194
| 38.3205
| 0.9722
| 4
| 0
| 17
| 39.19
|
ClC1=COC(CNC=N)=C1
|
N=CNCc1cc(Cl)co1
| false
|
CCCCC1CCC(C)C1
|
c1ccoc1
| 158.588
| 39.3414
| 1.62967
| 2
| 2
| 17
| 49.02
|
ON1SC(=O)C=C1C1CC1
|
O=c1cc(C2CC2)n(O)s1
| false
|
CC1CC(C)C(C2CC2)C1
|
O=c1cc(C2CC2)[nH]s1
| 157.194
| 37.7385
| 1.0245
| 4
| 1
| 17
| 42.23
|
CNN(C=CC=C)C(N)=S
|
C=CC=CN(NC)C(N)=S
| false
|
CCCCC(CC)C(C)C
| 157.242
| 47.0211
| 0.3661
| 2
| 2
| 21
| 41.29
|
|
NC(=S)N(CC=C)N1CC1
|
C=CCN(C(N)=S)N1CC1
| false
|
CCCC(C(C)C)C1CC1
|
C1CN1
| 157.242
| 45.2614
| -0.0514
| 2
| 1
| 21
| 32.27
|
NC(=N)CC1=CNC(=O)S1
|
N=C(N)Cc1c[nH]c(=O)s1
| false
|
CC(C)CC1CCC(C)C1
|
O=c1[nH]ccs1
| 157.198
| 40.5578
| -0.08513
| 3
| 3
| 17
| 82.73
|
CNCC(C)N(C)C(N)=S
|
CNCC(C)N(C)C(N)=S
| true
|
CCCC(C)C(C)C(C)C
| 161.274
| 47.9371
| -0.2303
| 2
| 2
| 25
| 41.29
|
|
CNNS(=O)(=O)C1(N)CC1
|
CNNS(=O)(=O)C1(N)CC1
| true
|
CCCC(C)(C)C1(C)CC1
|
C1CC1
| 165.218
| 37.2676
| -1.511
| 4
| 3
| 21
| 84.22
|
CN1C2CC(C2N)S1(=O)=O
|
CN1C2CC(C2N)S1(=O)=O
| true
|
CC1C2CC1C(C)(C)C2C
|
O=S1(=O)NC2CC1C2
| 162.214
| 36.8512
| -1.2702
| 3
| 1
| 20
| 63.4
|
CC1(C)C2CC(O2)S1(=O)=O
|
CC1(C)C2CC(O2)S1(=O)=O
| true
|
CC1(C)C2CC(C2)C1(C)C
|
O=S1(=O)CC2CC1O2
| 162.21
| 36.2768
| 0.3084
| 3
| 0
| 20
| 43.37
|
CCNCC1=CC(C)=CS1
|
CCNCc1cc(C)cs1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 155.266
| 46.4367
| 2.16602
| 2
| 1
| 23
| 12.03
|
CCC1=NSC2=C1N=CS2
|
CCc1nsc2scnc12
| false
|
CCC1CCC2CCCC12
|
c1nc2cnsc2s1
| 170.262
| 44.67
| 2.3152
| 4
| 0
| 16
| 25.78
|
CNCCC1=CC(=O)NS1
|
CNCCc1cc(=O)[nH]s1
| false
|
CCCCC1CCC(C)C1
|
O=c1ccs[nH]1
| 158.226
| 42.5704
| 0.1983
| 3
| 2
| 20
| 44.89
|
CN1N2CC2C=CNC1=S
|
CN1C(=S)NC=CC2CN21
| false
|
CC1CCCC2CC2C1C
|
S=C1NC=CC2CN2N1
| 155.226
| 43.1307
| -0.0808
| 2
| 1
| 19
| 18.28
|
O=CC1CN1C1=CN=NS1
|
O=CC1CN1c1cnns1
| false
|
CCC1CC1C1CCCC1
|
c1nnsc1N1CC1
| 155.182
| 37.107
| -0.0744
| 5
| 0
| 15
| 45.86
|
NC1=CN(C=C)C(O)=C1Cl
|
C=Cn1cc(N)c(Cl)c1O
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 158.588
| 41.9062
| 1.5298
| 3
| 2
| 17
| 51.18
|
NC(=S)NCC1=COCC1
|
NC(=S)NCC1=COCC1
| true
|
CC(C)CCC1CCCC1
|
C1=COCC1
| 158.226
| 43.4401
| 0.1238
| 2
| 2
| 20
| 47.28
|
CC1(CC1)NS(=O)(=O)CO
|
CC1(NS(=O)(=O)CO)CC1
| false
|
CCC(C)(C)CC1(C)CC1
|
C1CC1
| 165.214
| 36.7803
| -0.5919
| 3
| 2
| 21
| 66.4
|
CC(O)C1=NC(=N)N(C)S1
|
CC(O)c1nc(=N)n(C)s1
| false
|
CC(C)C1CC(C)C(C)C1
|
N=c1ncs[nH]1
| 159.214
| 37.5735
| 0.01437
| 5
| 2
| 19
| 61.9
|
CN(CC=O)C(=S)NN=C
|
C=NNC(=S)N(C)CC=O
| false
|
CCCC(C)C(C)CCC
| 159.214
| 43.9767
| -0.3928
| 3
| 1
| 19
| 44.7
|
|
ON=CC1=NC=C(S1)C=C
|
C=Cc1cnc(C=NO)s1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 154.194
| 41.5855
| 1.5942
| 4
| 1
| 16
| 45.48
|
OC1=CC(Cl)=C2SC=CN12
|
Oc1cc(Cl)c2sccn12
| false
|
CC1CC(C)C2CCCC12
|
c1cc2sccn2c1
| 173.624
| 41.9488
| 2.3598
| 3
| 1
| 14
| 24.64
|
NC1=CS(=O)(=O)C(C1)C=O
|
NC1=CS(=O)(=O)C(C=O)C1
| false
|
CCC1CC(C)CC1(C)C
|
O=S1(=O)C=CCC1
| 161.182
| 35.6592
| -0.8275
| 4
| 1
| 17
| 77.23
|
CC=C(CN)C1=NSN=C1
|
CC=C(CN)c1cnsn1
| false
|
CCC(CC)C1CCCC1
|
c1cnsn1
| 155.226
| 42.6144
| 0.9001
| 4
| 1
| 19
| 51.8
|
O=S1(=O)NC2=CC=CN2O1
|
O=S1(=O)Nc2cccn2O1
| false
|
CC1(C)CC2CCCC2C1
|
O=S1(=O)Nc2cccn2O1
| 160.154
| 33.5545
| -0.413
| 4
| 1
| 14
| 60.33
|
O=C1CC2COC2S1(=O)=O
|
O=C1CC2COC2S1(=O)=O
| true
|
CC1CC2CCC2C1(C)C
|
O=C1CC2COC2S1(=O)=O
| 162.166
| 31.7738
| -0.696
| 4
| 0
| 16
| 60.44
|
NN1C(COS1(=O)=O)C#C
|
C#CC1COS(=O)(=O)N1N
| false
|
CCC1CCC(C)(C)C1C
|
O=S1(=O)NCCO1
| 162.17
| 33.5192
| -1.5611
| 4
| 1
| 16
| 72.63
|
CCC#CC1=CC(=O)SN1
|
CCC#Cc1cc(=O)s[nH]1
| false
|
CCCCC1CCC(C)C1
|
O=c1cc[nH]s1
| 153.206
| 42.1087
| 1.1979
| 2
| 1
| 17
| 32.86
|
S=C1NCC2(CCO2)CN1
|
S=C1NCC2(CCO2)CN1
| true
|
CC1CCC2(CCC2)CC1
|
S=C1NCC2(CCO2)CN1
| 158.226
| 41.9034
| -0.3768
| 2
| 2
| 20
| 33.29
|
C=COCOC1=CSC=C1
|
C=COCOc1ccsc1
| false
|
CCCCCC1CCCC1
|
c1ccsc1
| 156.206
| 41.096
| 2.2445
| 3
| 0
| 18
| 18.46
|
C=CC1=CCCS(=O)(=O)N1
|
C=CC1=CCCS(=O)(=O)N1
| true
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)CCC=CN1
| 159.21
| 39.8195
| 0.3794
| 2
| 1
| 19
| 46.17
|
CCC(=O)C1=NC(N)=NS1
|
CCC(=O)c1nc(N)ns1
| false
|
CCC(C)C1CCC(C)C1
|
c1ncsn1
| 157.198
| 38.9429
| 0.713
| 5
| 1
| 17
| 68.87
|
CNC(=S)NN=C(C)C=O
|
CNC(=S)NN=C(C)C=O
| true
|
CCC(C)CCC(C)CC
| 159.214
| 43.9664
| -0.3449
| 3
| 2
| 19
| 53.49
|
|
CCS(=O)(=O)NC(=O)CN
|
CCS(=O)(=O)NC(=O)CN
| true
|
CCC(C)CC(C)(C)CC
| 166.202
| 36.6579
| -1.589
| 4
| 2
| 20
| 89.26
|
|
C1C=NNC1C1=NC=CS1
|
C1=NNC(c2nccs2)C1
| false
|
C1CCC(C2CCCC2)C1
|
C1=NNC(c2nccs2)C1
| 153.21
| 41.0997
| 1.1633
| 4
| 1
| 17
| 37.28
|
CCC(=C)C1=NC(=N)NS1
|
C=C(CC)c1nc(=N)[nH]s1
| false
|
CCC(C)C1CCC(C)C1
|
N=c1ncs[nH]1
| 155.226
| 41.6444
| 1.37387
| 3
| 2
| 19
| 52.53
|
CS(=O)(=O)OCCC(N)=N
|
CS(=O)(=O)OCCC(=N)N
| false
|
CC(C)CCCC(C)(C)C
| 166.202
| 37.3269
| -0.71133
| 4
| 2
| 20
| 93.24
|
|
CCC1=C2C=CSC2=NS1
|
CCc1snc2sccc12
| false
|
CCC1CCC2CCCC12
|
c1cc2csnc2s1
| 169.274
| 46.875
| 2.9202
| 3
| 0
| 17
| 12.89
|
CCCNC1=C(O)N=NS1
|
CCCNc1snnc1O
| false
|
CCCCC1CCCC1C
|
c1csnn1
| 159.214
| 40.3545
| 1.0656
| 5
| 2
| 19
| 58.04
|
O=NC1=C2NNCC2=CS1
|
O=Nc1scc2c1NNC2
| false
|
CCC1CCC2CCCC12
|
c1scc2c1CNN2
| 155.182
| 40.2364
| 1.5761
| 5
| 2
| 15
| 53.49
|
CN(CC1CO1)NC(N)=S
|
CN(CC1CO1)NC(N)=S
| true
|
CC(C)CC(C)CC1CC1
|
C1CO1
| 161.23
| 42.2911
| -0.9348
| 3
| 2
| 21
| 53.82
|
CN(C)C1=C(C)SN=C1N
|
Cc1snc(N)c1N(C)C
| false
|
CC(C)C1C(C)CCC1C
|
c1cnsc1
| 157.242
| 45.5904
| 1.09972
| 4
| 1
| 21
| 42.15
|
CNC1=CSC=C1CCN
|
CNc1cscc1CCN
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 156.254
| 46.6241
| 1.291
| 3
| 2
| 22
| 38.05
|
CC1=C(O)SC=C1CC#N
|
Cc1c(CC#N)csc1O
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 153.206
| 40.0378
| 1.8282
| 3
| 1
| 17
| 44.02
|
CC1OC1S(=O)(=O)CC=C
|
C=CCS(=O)(=O)C1OC1C
| false
|
CCCC(C)(C)C1CC1C
|
C1CO1
| 162.21
| 38.3188
| 0.332
| 3
| 0
| 20
| 46.67
|
O=C1NC(CCC#C)=CS1
|
C#CCCc1csc(=O)[nH]1
| false
|
CCCCC1CCC(C)C1
|
O=c1[nH]ccs1
| 153.206
| 42.0937
| 1.0022
| 2
| 1
| 17
| 32.86
|
CC(NN)=CC1=CSN=C1
|
CC(=Cc1cnsc1)NN
| false
|
CCC(C)CC1CCCC1
|
c1cnsc1
| 155.226
| 43.0881
| 0.9672
| 4
| 2
| 19
| 50.94
|
C=CC1=NC=C2SC=NN12
|
C=Cc1ncc2scnn12
| false
|
CCC1CCC2CCCC12
|
c1nn2cncc2s1
| 151.194
| 40.955
| 1.4338
| 4
| 0
| 15
| 30.19
|
CN(C)C1(C)CCS1(=O)=O
|
CN(C)C1(C)CCS1(=O)=O
| true
|
CC(C)C1(C)CCC1(C)C
|
O=S1(=O)CCC1
| 163.242
| 40.4958
| 0.0827
| 3
| 0
| 23
| 37.38
|
CC(C)C1=C(C)C(=N)SN1
|
Cc1c(C(C)C)[nH]sc1=N
| false
|
CC(C)C1CCC(C)C1C
|
N=c1cc[nH]s1
| 156.254
| 43.3504
| 1.98749
| 2
| 2
| 22
| 39.64
|
O=C1C=CC2=NSNC2=N1
|
O=c1ccc2ns[nH]c-2n1
| false
|
CC1CCC2CCCC2C1
|
O=c1ccc2ns[nH]c-2n1
| 153.166
| 37.1517
| 0.3312
| 4
| 1
| 13
| 58.64
|
C=C1CC2=NSC=C2C1=C
|
C=C1Cc2nscc2C1=C
| false
|
CC1CC2CCCC2C1C
|
C=C1Cc2nscc2C1=C
| 149.218
| 43.992
| 2.2686
| 2
| 0
| 17
| 12.89
|
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