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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
C=CC#CC1NC(=S)N2C=CCC12
|
C=CC#CC1NC(=S)N2C=CCC12
| true
|
CCCCC1CC(C)C2CCCC12
|
S=C1NCC2CC=CN12
| 190.271
| 56.8787
| 1.0205
| 1
| 1
| 23
| 15.27
|
NS(=O)(=O)C1CC2(CC2)CC1C#C
|
C#CC1CC2(CC2)CC1S(N)(=O)=O
| false
|
CCC1CC2(CC2)CC1C(C)(C)C
|
C1CCC2(C1)CC2
| 199.275
| 50.1192
| 0.4669
| 2
| 1
| 26
| 60.16
|
CC(CC(N)C=C)=CC1=CN=CS1
|
C=CC(N)CC(C)=Cc1cncs1
| false
|
CCC(C)CC(C)CC1CCCC1
|
c1cscn1
| 194.303
| 58.5544
| 2.4498
| 3
| 1
| 27
| 38.91
|
C=NNCC1=NOCC2=C1SC=C2
|
C=NNCC1=NOCc2ccsc21
| false
|
CCCCC1CCCC2CCCC12
|
C1=NOCc2ccsc21
| 195.247
| 53.1967
| 1.1876
| 5
| 1
| 22
| 45.98
|
COC(C)C(CN)C1=C(Cl)C=CO1
|
COC(C)C(CN)c1occc1Cl
| false
|
CCC(C)C(CC)C1CCCC1C
|
c1ccoc1
| 203.669
| 51.9844
| 2.0102
| 3
| 1
| 27
| 48.39
|
NC(=N)C1=CC=C(CC#C)C=C1Cl
|
C#CCc1ccc(C(=N)N)c(Cl)c1
| false
|
CCCC1CCC(C(C)C)C(C)C1
|
c1ccccc1
| 192.649
| 55.0051
| 1.79977
| 1
| 2
| 22
| 49.87
|
ON=C(N=C1NC=C(S1)C#C)C#N
|
C#Cc1c[nH]c(=NC(C#N)=NO)s1
| false
|
CCC(CC)CC1CCC(CC)C1
|
N=c1[nH]ccs1
| 192.203
| 47.0022
| 0.26948
| 4
| 2
| 17
| 84.53
|
CC12COS(=O)(=O)C(N)(C1)C=NN2
|
CC12COS(=O)(=O)C(N)(C=NN1)C2
| false
|
CC12CCCC(C)(C1)C(C)(C)CC2
|
O=S1(=O)OCC2CC1C=NN2
| 205.239
| 46.4399
| -1.2608
| 6
| 2
| 24
| 93.78
|
COCC(COC)CC1=CSC=N1
|
COCC(COC)Cc1cscn1
| false
|
CCCC(CCC)CC1CCCC1
|
c1cscn1
| 201.291
| 53.06
| 1.5946
| 4
| 0
| 28
| 31.35
|
CC1=C2NC3=C(SN=C3)C2=C(N)N1
|
Cc1[nH]c(N)c2c1[nH]c1cnsc12
| false
|
CC1CC(C)C2C1CC1CCCC12
|
c1[nH]cc2c1[nH]c1cnsc12
| 192.247
| 54.9768
| 1.99632
| 3
| 3
| 21
| 70.49
|
CC1=CC(Cl)=C2N(N)C(=O)NC2=C1
|
Cc1cc(Cl)c2c(c1)[nH]c(=O)n2N
| false
|
CC1CC(C)C2C(C1)CC(C)C2C
|
O=c1[nH]c2ccccc2[nH]1
| 197.625
| 52.4561
| 1.00522
| 3
| 2
| 21
| 63.81
|
CC1(N)C(N)CC1(N)C1=NC=CS1
|
CC1(N)C(N)CC1(N)c1nccs1
| false
|
CC1CC(C)(C2CCCC2)C1(C)C
|
c1csc(C2CCC2)n1
| 198.295
| 53.1642
| -0.2545
| 5
| 3
| 27
| 90.95
|
CC1OC1C=C1C=NC2=C1N=NS2
|
CC1OC1C=C1C=Nc2snnc21
| false
|
CC1CC1CC1CCC2CCCC21
|
C1=Nc2snnc2C1=CC1CO1
| 193.231
| 50.373
| 1.4247
| 5
| 0
| 20
| 50.67
|
COC(C)C(C#C)C1=NSC=C1C
|
C#CC(c1nscc1C)C(C)OC
| false
|
CCC(C)C(CC)C1CCCC1C
|
c1cnsc1
| 195.287
| 54.896
| 2.20322
| 3
| 0
| 26
| 22.12
|
O=C1SC=C2CC3=NOCCC3N12
|
O=c1scc2n1C1CCON=C1C2
| false
|
CC1CCC2CC3CCCCC3C12
|
O=c1scc2n1C1CCON=C1C2
| 196.231
| 49.324
| 0.7833
| 5
| 0
| 21
| 43.59
|
CN1C(=O)SN=C1OC=CC(C)=O
|
CC(=O)C=COc1nsc(=O)n1C
| false
|
CC(C)CCCC1CCC(C)C1C
|
O=c1[nH]cns1
| 200.219
| 47.804
| 0.3233
| 6
| 0
| 21
| 61.19
|
CCC12CCNC3C(O1)S(=O)(=O)C23
|
CCC12CCNC3C(O1)S(=O)(=O)C32
| false
|
CCC12CCCC3C(C1)C(C)(C)C32
|
O=S1(=O)C2OC3CCNC2C31
| 203.263
| 47.0105
| -0.3496
| 4
| 1
| 26
| 55.4
|
CC1CCC1CN(O)C(=S)N1CC1
|
CC1CCC1CN(O)C(=S)N1CC1
| true
|
CC1CCC1CC(C)C(C)C1CC1
|
S=C(NCC1CCC1)N1CC1
| 200.307
| 54.5515
| 1.3242
| 2
| 1
| 29
| 26.48
|
CC(=O)COCC1=CSC(C=C)=N1
|
C=Cc1nc(COCC(C)=O)cs1
| false
|
CCC1CCC(CCCC(C)C)C1
|
c1cscn1
| 197.259
| 52.542
| 1.8917
| 4
| 0
| 24
| 39.19
|
ON=CCCCC1=C(Cl)C(=O)ON1
|
O=c1o[nH]c(CCCC=NO)c1Cl
| false
|
CCCCCCC1CCC(C)C1C
|
O=c1cc[nH]o1
| 204.613
| 47.5552
| 1.404
| 4
| 2
| 22
| 78.59
|
C1CC2=C(N1)C(=NN2)C1=CC=NS1
|
c1cc(-c2n[nH]c3c2NCC3)sn1
| false
|
C1CCC(C2CCC3CCCC32)C1
|
c1cc(-c2n[nH]c3c2NCC3)sn1
| 192.247
| 51.8894
| 1.5012
| 4
| 2
| 21
| 53.6
|
CNC(=O)N1C2CC3=NSC=C3C12
|
CNC(=O)N1C2Cc3nscc3C21
| false
|
CCC(C)C1C2CC3CCCC3C21
|
c1snc2c1C1NC1C2
| 195.247
| 48.6417
| 0.7639
| 3
| 1
| 22
| 45
|
CN1OC(CN)=CC1=NS(C)(=O)=O
|
Cn1oc(CN)cc1=NS(C)(=O)=O
| false
|
CCC1CC(C)C(CC(C)(C)C)C1
|
N=c1cco[nH]1
| 205.239
| 45.9772
| -1.0629
| 5
| 1
| 24
| 90.59
|
ClC1=CSC2=C1C1C3CC(O2)C1N3
|
Clc1csc2c1C1C3CC(O2)C1N3
| false
|
CC1CCC2CC3CC4CC3C4C12
|
c1cc2c(s1)OC1CC3NC1C23
| 213.689
| 51.8147
| 1.9902
| 3
| 1
| 21
| 21.26
|
CCC1(C#N)C2OC2C=CS1(=O)=O
|
CCC1(C#N)C2OC2C=CS1(=O)=O
| true
|
CCC1(CC)C2CC2CCC1(C)C
|
O=S1(=O)C=CC2OC2C1
| 199.231
| 45.3558
| 0.36828
| 4
| 0
| 22
| 70.46
|
OC1=CSC(N2CC2)=C1CNN=C
|
C=NNCc1c(O)csc1N1CC1
| false
|
CCCCC1C(C)CCC1C1CC1
|
c1csc(N2CC2)c1
| 197.263
| 54.5855
| 0.9789
| 5
| 2
| 24
| 47.63
|
CC(=CCCNN=C)C1=CN=CS1
|
C=NNCCC=C(C)c1cncs1
| false
|
CCCCCCC(C)C1CCCC1
|
c1cscn1
| 195.291
| 57.9337
| 2.1417
| 4
| 1
| 26
| 37.28
|
CNC1C2CC1OC1=NSC=C1O2
|
CNC1C2CC1Oc1nscc1O2
| false
|
CCC1C2CC3CCCC3CC1C2
|
c1snc2c1OC1CC(C1)O2
| 198.247
| 48.4107
| 0.6432
| 5
| 1
| 23
| 43.38
|
CC1(C)NC11C(O)S(=O)(=O)OC1=C
|
C=C1OS(=O)(=O)C(O)C12NC2(C)C
| false
|
CC1CC(C)(C)C(C)C12CC2(C)C
|
C=C1OS(=O)(=O)CC12CN2
| 205.235
| 45.0973
| -0.7009
| 5
| 2
| 24
| 85.54
|
C=CC(=C)C1NS(=O)(=O)CC1C#N
|
C=CC(=C)C1NS(=O)(=O)CC1C#N
| true
|
CCC(C)C1CC(C)(C)CC1CC
|
O=S1(=O)CCCN1
| 198.247
| 49.1505
| 0.16998
| 3
| 1
| 23
| 69.96
|
OC1=C2CCC(C3=NN=NN23)=C1Cl
|
Oc1c(Cl)c2c3nnnn3c1CC2
| false
|
CC1C(C)C2CCC1C1CCCC21
|
c1cc2n3nnnc3c1CC2
| 196.597
| 44.8648
| 0.5819
| 5
| 1
| 18
| 63.31
|
O=CC1COC2=C(N=NS2)C1C#C
|
C#CC1c2nnsc2OCC1C=O
| false
|
CCC1CCC2CCCC2C1CC
|
C1COc2snnc2C1
| 194.215
| 46.532
| 0.4624
| 5
| 0
| 19
| 52.08
|
CC(=C)C12NN=CC1OCS2(=O)=O
|
C=C(C)C12NN=CC1OCS2(=O)=O
| false
|
CC(C)C12CCCC1CCC2(C)C
|
O=S1(=O)COC2C=NNC21
| 202.235
| 47.8325
| -0.3811
| 5
| 1
| 23
| 67.76
|
CNC12C(O)C1CNC2S(C)(=O)=O
|
CNC12C(O)C1CNC2S(C)(=O)=O
| true
|
CCC12C(C)C1CCC2C(C)(C)C
|
C1NCC2CC12
| 206.267
| 47.922
| -2.0908
| 5
| 3
| 27
| 78.43
|
CCCNC(=N)NC1=C(O)C=CS1
|
CCCNC(=N)Nc1sccc1O
| false
|
CCCCC(C)CC1CCCC1C
|
c1ccsc1
| 199.279
| 55.6269
| 1.79997
| 3
| 4
| 26
| 68.14
|
ON=C1CCC2=C(NSC2=N)C1O
|
N=c1s[nH]c2c1CCC(=NO)C2O
| false
|
CCC1CCC2C(C)CCC2C1C
|
N=C1CCc2c([nH]sc2=N)C1
| 199.235
| 47.0267
| 0.36547
| 5
| 4
| 22
| 92.46
|
CC(C)(CC1=CC=CS1)NCC=C
|
C=CCNC(C)(C)Cc1cccs1
| false
|
CCCCC(C)(C)CC1CCCC1
|
c1ccsc1
| 195.331
| 60.3017
| 2.8448
| 2
| 1
| 30
| 12.03
|
NN=CC1=C(N)C2CN2S(=O)(=O)C1
|
NN=CC1=C(N)C2CN2S(=O)(=O)C1
| true
|
CCCC1CC(C)(C)C2CC2C1C
|
O=S1(=O)CC=CC2CN21
| 202.239
| 48.1736
| -1.8287
| 5
| 2
| 23
| 101.55
|
CCC1C2(O)CC2C(CO)S1(=O)=O
|
CCC1C2(O)CC2C(CO)S1(=O)=O
| true
|
CCC1C2CC2(C)C(CC)C1(C)C
|
O=S1(=O)CC2CC2C1
| 206.263
| 46.9294
| -0.6947
| 4
| 2
| 27
| 74.6
|
CC(C)(CC1=C2COC2=CS1)C#C
|
C#CC(C)(C)Cc1scc2c1CO2
| false
|
CCC(C)(C)CC1CCC2CCC21
|
c1scc2c1CO2
| 192.283
| 54.969
| 2.8424
| 2
| 0
| 25
| 9.23
|
NC(=O)CC1=CC(Cl)=C(N1)N1CC1
|
NC(=O)Cc1cc(Cl)c(N2CC2)[nH]1
| false
|
CC(C)CC1CC(C)C(C2CC2)C1
|
c1c[nH]c(N2CC2)c1
| 199.641
| 50.9141
| 0.5159
| 2
| 2
| 23
| 61.89
|
NS(=O)(=O)C=CC(NCC#N)=NO
|
N#CCNC(C=CS(N)(=O)=O)=NO
| false
|
CCCCC(CC)CCC(C)(C)C
| 204.211
| 45.0844
| -1.31052
| 5
| 3
| 21
| 128.57
|
|
CCS(=O)(=O)C1NC2CC1(O)C=C2
|
CCS(=O)(=O)C1NC2C=CC1(O)C2
| false
|
CCC(C)(C)C1CC2CCC1(C)C2
|
C1=CC2CC1CN2
| 203.263
| 48.8793
| -0.59
| 4
| 2
| 26
| 66.4
|
CC1(CCN2C(=N)SC=C2O)CN1
|
CC1(CCn2c(O)csc2=N)CN1
| false
|
CC1CCC(C)C1CCC1(C)CC1
|
N=c1sccn1CCC1CN1
| 199.279
| 50.8532
| 0.48667
| 5
| 3
| 26
| 70.95
|
CN1SC(=O)C2=C1CC1=COC=C21
|
Cn1sc(=O)c2c1Cc1cocc1-2
| false
|
CC1CC(C)C2C1CC1CCCC12
|
O=c1s[nH]c2c1-c1cocc1C2
| 193.227
| 50.068
| 1.611
| 4
| 0
| 20
| 35.14
|
CCC(=C)N1CS(=O)(=O)N=C1C=O
|
C=C(CC)N1CS(=O)(=O)N=C1C=O
| false
|
CCC(C)C1CC(C)(C)CC1CC
|
O=S1(=O)CNC=N1
| 202.235
| 48.5558
| 0.1104
| 4
| 0
| 23
| 66.81
|
CNC1CC1OS(=O)(=O)NC(C)C
|
CNC1CC1OS(=O)(=O)NC(C)C
| true
|
CCC1CC1CC(C)(C)CC(C)C
|
C1CC1
| 208.283
| 49.5292
| -0.3939
| 4
| 2
| 29
| 67.43
|
CCCC(OC1=CSC=C1)C=NO
|
CCCC(C=NO)Oc1ccsc1
| false
|
CCCC(CCC)CC1CCCC1
|
c1ccsc1
| 199.275
| 53.9215
| 2.7556
| 4
| 1
| 26
| 41.82
|
OCC(=C)C12NC1C(=C)OS2(=O)=O
|
C=C1OS(=O)(=O)C2(C(=C)CO)NC12
| false
|
CCC(C)C12CC1C(C)CC2(C)C
|
C=C1OS(=O)(=O)C2NC12
| 203.219
| 45.0253
| -0.9233
| 5
| 2
| 22
| 85.54
|
CC12CC3(C)NN=CC1C3S2(=O)=O
|
CC12CC3(C)C(C=NN1)C2S3(=O)=O
| false
|
CC12CCCC3C1C(C)(C)C3(C)C2
|
O=S1(=O)C2CC3NN=CC2C31
| 200.263
| 49.2525
| -0.0903
| 4
| 1
| 25
| 58.53
|
NC(=S)NNC1CC(=O)CC2OC12
|
NC(=S)NNC1CC(=O)CC2OC12
| true
|
CC(C)CCC1CC(C)CC2CC12
|
O=C1CCC2OC2C1
| 201.251
| 49.7468
| -1.1769
| 4
| 3
| 24
| 79.68
|
COC(=O)C1=CC(Cl)=C(N)C=C1Cl
|
COC(=O)c1cc(Cl)c(N)cc1Cl
| false
|
CCC(C)C1CC(C)C(C)CC1C
|
c1ccccc1
| 220.055
| 52.2139
| 2.3622
| 3
| 1
| 20
| 52.32
|
NC1=CC(SN1)=NNC1CC1C=C
|
C=CC1CC1NN=c1cc(N)[nH]s1
| false
|
CCC1CC1CCC1CCC(C)C1
|
c1cc(=NNC2CC2)s[nH]1
| 196.279
| 53.8728
| 0.6382
| 4
| 3
| 25
| 66.2
|
NC(=S)NC1CC(=O)OC1CCO
|
NC(=S)NC1CC(=O)OC1CCO
| true
|
CCCC1CC(C)CC1CC(C)C
|
O=C1CCCO1
| 204.251
| 49.9089
| -1.1139
| 4
| 3
| 25
| 84.58
|
OCC12CCN(C1)C1=CSN=C1N2
|
OCC12CCN(C1)c1csnc1N2
| false
|
CCC12CCC(C1)C1CCCC1C2
|
c1snc2c1N1CCC(C1)N2
| 197.263
| 52.3835
| 0.5098
| 5
| 2
| 24
| 48.39
|
CC1CC(O)(CO1)C1=NSC(N)=N1
|
CC1CC(O)(c2nsc(N)n2)CO1
| false
|
CC1CCC(C2(C)CCC(C)C2)C1
|
c1nc(C2CCOC2)ns1
| 201.251
| 48.2492
| 0.1167
| 6
| 2
| 24
| 81.26
|
CNCC1=C2NCCN(C)C2=NS1
|
CNCc1snc2c1NCCN2C
| false
|
CCCC1CCC2C(C)CCCC12
|
c1snc2c1NCCN2
| 198.295
| 56.6374
| 0.7242
| 5
| 2
| 27
| 40.19
|
NC1CCCN(C=O)C1S(O)(=O)=O
|
NC1CCCN(C=O)C1S(=O)(=O)O
| false
|
CCC1CCCC(C)C1C(C)(C)C
|
C1CCNCC1
| 208.239
| 45.316
| -1.2202
| 4
| 2
| 25
| 100.7
|
COC12CC(OC1)C2(O)S(C)(=O)=O
|
COC12COC(C1)C2(O)S(C)(=O)=O
| false
|
CCC12CCC(C1)C2(C)C(C)(C)C
|
C1OC2CC1C2
| 208.235
| 43.8906
| -1.0927
| 5
| 1
| 25
| 72.83
|
NC=C1C(=O)C(C#C)C2=C1C=CS2
|
C#CC1C(=O)C(=CN)c2ccsc21
| false
|
CCC1C(C)C(CC)C2CCCC12
|
C=C1C(=O)Cc2sccc21
| 189.239
| 53.0644
| 1.3472
| 3
| 1
| 20
| 43.09
|
CC1=NC(=CS1)C1OC(=O)C1C#N
|
Cc1nc(C2OC(=O)C2C#N)cs1
| false
|
CCC1C(C)CC1C1CCC(C)C1
|
O=C1CC(c2cscn2)O1
| 194.215
| 44.787
| 1.1892
| 5
| 0
| 19
| 62.98
|
CCC1CN(NC2=CSN=C12)C=O
|
CCC1CN(C=O)Nc2csnc21
| false
|
CCC1CC(CC)C2CCCC2C1
|
c1snc2c1NNCC2
| 197.263
| 51.5387
| 1.4356
| 4
| 1
| 24
| 45.23
|
CCC(CO)C1=C(CC=C)C=CS1
|
C=CCc1ccsc1C(CC)CO
| false
|
CCCC1CCCC1C(CC)CC
|
c1ccsc1
| 196.315
| 58.3378
| 2.9625
| 2
| 1
| 29
| 20.23
|
NC1C(=O)NC2=CNC(=O)C(Cl)=C12
|
NC1C(=O)Nc2c[nH]c(=O)c(Cl)c21
| false
|
CC1CCC2CC(C)C(C)C2C1C
|
O=C1Cc2cc(=O)[nH]cc2N1
| 199.597
| 47.6308
| -0.0198
| 3
| 3
| 19
| 87.98
|
CN1CCN(OC2OCC=C2)C1=S
|
CN1CCN(OC2C=CCO2)C1=S
| false
|
CC1CCC(CC2CCCC2)C1C
|
S=C1NCCN1OC1C=CCO1
| 200.263
| 51.899
| 0.3628
| 3
| 0
| 25
| 24.94
|
CS(=O)(=O)CC1CC11COC(=O)C1
|
CS(=O)(=O)CC1CC12COC(=O)C2
| false
|
CC1CCC2(C1)CC2CC(C)(C)C
|
O=C1CC2(CC2)CO1
| 204.247
| 45.8268
| -0.0158
| 4
| 0
| 25
| 60.44
|
NC1COC2C=NN3C(=S)NCC123
|
NC1COC2C=NN3C(=S)NCC123
| true
|
CC1CCC23C(C)CCC2CCC13
|
S=C1NCC23CCOC2C=NN13
| 198.251
| 51.3781
| -1.3592
| 4
| 2
| 23
| 62.88
|
CC(N)C1=C(Cl)C=CC=C1C1CN1
|
CC(N)c1c(Cl)cccc1C1CN1
| false
|
CC(C)C1C(C)CCCC1C1CC1
|
c1ccc(C2CN2)cc1
| 196.681
| 54.7981
| 2.004
| 2
| 2
| 26
| 47.96
|
OC1=CN=C(S1)C1C2CN3CC3C12
|
Oc1cnc(C2C3CN4CC4C32)s1
| false
|
CC1CCC(C2C3CC4CC4C32)C1
|
c1csc(C2C3CN4CC4C32)n1
| 194.259
| 48.8608
| 0.8761
| 4
| 1
| 23
| 36.13
|
S=C1NCC2C(OC=NN12)C1CN1
|
S=C1NCC2C(C3CN3)OC=NN12
| false
|
CC1CCC2C1CCCC2C1CC1
|
S=C1NCC2C(C3CN3)OC=NN12
| 198.251
| 51.3834
| -1.141
| 4
| 2
| 23
| 58.8
|
ClC1=CN2C=C(CC2=C1C=O)C=O
|
O=CC1=Cn2cc(Cl)c(C=O)c2C1
| false
|
CCC1CC2CC(C)C(CC)C2C1
|
C1=Cn2cccc2C1
| 195.605
| 48.8705
| 1.5499
| 3
| 0
| 19
| 39.07
|
O=S1(=O)CC2(CC2C2CC2)ON=C1
|
O=S1(=O)C=NOC2(CC2C2CC2)C1
| false
|
CC1(C)CCCC2(CC2C2CC2)C1
|
O=S1(=O)C=NOC2(CC2C2CC2)C1
| 201.247
| 46.9258
| 0.5434
| 4
| 0
| 24
| 55.73
|
CC1C=CC(O)C2=CSC(C#N)=C12
|
CC1C=CC(O)c2csc(C#N)c21
| false
|
CCC1CCC2C(C)CCC(C)C12
|
C1=CCc2cscc2C1
| 191.255
| 51.5488
| 2.32648
| 3
| 1
| 22
| 44.02
|
CC1OC1C#CCN1N=NSC1=O
|
CC1OC1C#CCn1nnsc1=O
| false
|
CC1CCCC1CCCC1CC1C
|
O=c1snnn1CC#CC1CO1
| 197.219
| 46.28
| -0.5095
| 6
| 0
| 20
| 60.31
|
CCC1=C(SC=C1)C(C)C(C)=NO
|
CCc1ccsc1C(C)C(C)=NO
| false
|
CCC(C)C(C)C1CCCC1CC
|
c1ccsc1
| 197.303
| 57.0075
| 3.2641
| 3
| 1
| 28
| 32.59
|
OC12CC(=O)C1OC1=NSC=C1C2
|
O=C1CC2(O)Cc3csnc3OC12
| false
|
CC1CC2(C)CC3CCCC3CC12
|
O=C1CC2Cc3csnc3OC12
| 197.215
| 44.8078
| 0.1505
| 5
| 1
| 20
| 59.42
|
ON=C1OC=C(OCC=CC=C)S1
|
C=CC=CCOc1coc(=NO)s1
| false
|
CCCCCCC1CCC(CC)C1
|
N=c1occs1
| 199.231
| 48.7665
| 1.752
| 5
| 1
| 22
| 54.96
|
OS(=O)(=O)C1C=CCC2NCCC12
|
O=S(=O)(O)C1C=CCC2NCCC21
| false
|
CC(C)(C)C1CCCC2CCCC21
|
C1=CCC2NCCC2C1
| 203.263
| 48.9913
| 0.1808
| 3
| 2
| 26
| 66.4
|
CC1NC2CC3CN3C(=S)NNC12
|
CC1NC2CC3CN3C(=S)NNC12
| true
|
CC1CC2CC3CC3C(C)CCC12
|
S=C1NNC2CNC2CC2CN12
| 198.295
| 54.1541
| -0.8177
| 3
| 3
| 27
| 39.1
|
O=S1(=O)N2C=CC1=CC=COC=N2
|
O=S1(=O)C2=CC=COC=NN1C=C2
| false
|
CC1(C)C2CCCCCCC1CC2
|
O=S1(=O)C2=CC=COC=NN1C=C2
| 198.203
| 46.6988
| 0.5166
| 4
| 0
| 19
| 58.97
|
CC1OCC(C)(O1)C1=NSNC1=O
|
CC1OCC(C)(c2ns[nH]c2=O)O1
| false
|
CC1CCC(C)(C2CCCC2C)C1
|
O=c1[nH]snc1C1COCO1
| 202.235
| 46.5857
| 0.4394
| 5
| 1
| 23
| 64.21
|
CC1OC=C2NC(=S)N(C12)C(C)=C
|
C=C(C)N1C(=S)NC2=COC(C)C21
| false
|
CC(C)C1C(C)CC2CCC(C)C21
|
S=C1NC2=COCC2N1
| 196.275
| 54.8047
| 1.3388
| 2
| 1
| 25
| 24.5
|
CCC(CO)S(=O)(=O)N=CN(C)C
|
CCC(CO)S(=O)(=O)N=CN(C)C
| true
|
CCC(CC)C(C)(C)CCC(C)C
| 208.283
| 52.2636
| -0.323
| 3
| 1
| 29
| 69.97
|
|
ON=CCC1=C(SC=N1)C(=O)C#C
|
C#CC(=O)c1scnc1CC=NO
| false
|
CCCCC1CCCC1C(C)CC
|
c1cscn1
| 194.215
| 49.26
| 0.9615
| 5
| 1
| 19
| 62.55
|
CC1C(C)(CC(C)=O)C(O)S1(=O)=O
|
CC(=O)CC1(C)C(C)S(=O)(=O)C1O
| false
|
CC(C)CC1(C)C(C)C(C)(C)C1C
|
O=S1(=O)CCC1
| 206.263
| 47.7936
| 0.1071
| 4
| 1
| 27
| 71.44
|
CC12CC(N1)C(CO)C2S(C)(=O)=O
|
CC12CC(N1)C(CO)C2S(C)(=O)=O
| true
|
CCC1C2CC(C)(C2)C1C(C)(C)C
|
C1CC2CC1N2
| 205.279
| 49.1533
| -0.8577
| 4
| 2
| 28
| 66.4
|
CC1(N)CC(C1)OCC1=NSC=C1
|
CC1(N)CC(OCc2ccsn2)C1
| false
|
CC1(C)CC(CCC2CCCC2)C1
|
c1cc(COC2CCC2)ns1
| 198.291
| 52.5174
| 1.5395
| 4
| 1
| 27
| 48.14
|
O=S1(=O)OC2CC2C(O1)C#CC#C
|
C#CC#CC1OS(=O)(=O)OC2CC12
| false
|
CCCCC1CC(C)(C)CC2CC12
|
O=S1(=O)OCC2CC2O1
| 198.199
| 43.3818
| -0.3283
| 4
| 0
| 19
| 52.6
|
OC1=COC2=C1SC(C#C)=C2C=O
|
C#Cc1sc2c(O)coc2c1C=O
| false
|
CCC1CC2C(C)CCC2C1CC
|
c1cc2sccc2o1
| 192.195
| 49.0783
| 1.9937
| 4
| 1
| 17
| 50.44
|
COC1=C2C(O)C=NOCC2=NS1
|
COc1snc2c1C(O)C=NOC2
| false
|
CCC1CCC2CCCCC(C)C12
|
C1=NOCc2nscc2C1
| 200.219
| 46.9068
| 0.7011
| 6
| 1
| 21
| 63.94
|
CC(=O)C(=C)N1C=C2C=NSC2=N1
|
C=C(C(C)=O)n1cc2cnsc2n1
| false
|
CC(C)C(C)C1CC2CCCC2C1
|
c1nsc2n[nH]cc12
| 193.231
| 51.416
| 1.5525
| 5
| 0
| 20
| 47.78
|
C1CC2C=C(N=C2N1)C1=NC=NS1
|
C1=C(c2ncns2)N=C2NCCC12
| false
|
C1CCC(C2CC3CCCC3C2)C1
|
C1=C(c2ncns2)N=C2NCCC12
| 192.247
| 51.4307
| 0.9006
| 5
| 1
| 21
| 50.17
|
CC1C2N1C1(C)CC2(C)CS1(=O)=O
|
CC1C2N1C1(C)CC2(C)CS1(=O)=O
| true
|
CC1C2C1C1(C)CC2(C)CC1(C)C
|
O=S1(=O)CC2CC1N1CC21
| 201.291
| 50.0048
| 0.6137
| 3
| 0
| 28
| 37.15
|
CN(O)C=NC1CC1C1=NC=NS1
|
CN(O)C=NC1CC1c1ncns1
| false
|
CC(C)CCC1CC1C1CCCC1
|
c1nsc(C2CC2)n1
| 198.251
| 49.0965
| 0.7433
| 5
| 1
| 23
| 61.61
|
CC1NC1C1=C(CC#N)SC(C)=N1
|
Cc1nc(C2NC2C)c(CC#N)s1
| false
|
CCCC1CC(C)CC1C1CC1C
|
c1nc(C2CN2)cs1
| 193.275
| 51.5067
| 1.5504
| 4
| 1
| 24
| 58.62
|
O=S1(=O)C2OC34CC(C=NO3)C2C14
|
O=S1(=O)C2OC34CC(C=NO3)C2C41
| false
|
CC1(C)C2CC34CCCC(C3)C2C41
|
O=S1(=O)C2OC34CC(C=NO3)C2C41
| 201.203
| 41.4858
| -0.5119
| 5
| 0
| 20
| 64.96
|
O=C1N=CSN1CC12CC1C=CC2
|
O=c1ncsn1CC12CC=CC1C2
| false
|
CC1CCCC1CC12CCCC1C2
|
O=c1ncsn1CC12CC=CC1C2
| 194.259
| 50.671
| 1.271
| 4
| 0
| 23
| 34.89
|
NNC1=NCC(=C)C(O)S(=O)(=O)O1
|
C=C1CN=C(NN)OS(=O)(=O)C1O
| false
|
CCC1CCC(C)C(C)C(C)(C)C1
|
C=C1CN=COS(=O)(=O)C1
| 207.211
| 44.7767
| -1.9597
| 7
| 3
| 22
| 114.01
|
CC1CCN1NS(=O)(=O)NN1CC1
|
CC1CCN1NS(=O)(=O)NN1CC1
| true
|
CC1CCC1CC(C)(C)CC1CC1
|
O=S(=O)(NN1CCC1)NN1CC1
| 206.271
| 47.5492
| -1.3498
| 4
| 2
| 27
| 64.45
|
CCN1CC(=CC1=N)C1=CSN=N1
|
CCN1CC(c2csnn2)=CC1=N
| false
|
CCC1CC(C2CCCC2)CC1C
|
N=C1C=C(c2csnn2)CN1
| 194.263
| 52.8597
| 1.23427
| 4
| 1
| 23
| 52.87
|
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