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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC=C1C(C)CC=CNC(=S)N1C
|
CC=C1C(C)CC=CNC(=S)N1C
| true
|
CCC1C(C)CCCCC(C)C1C
|
C=C1CCC=CNC(=S)N1
| 196.319
| 60.1747
| 2.25
| 1
| 1
| 29
| 15.27
|
CC(CO)CCCS(=O)(=O)CC=C
|
C=CCS(=O)(=O)CCCC(C)CO
| false
|
CCCC(C)(C)CCCC(C)CC
| 206.307
| 54.3346
| 0.9958
| 3
| 1
| 31
| 54.37
|
|
CC(N)C1=C(C)C(=O)N(S1)N1CC1
|
Cc1c(C(C)N)sn(N2CC2)c1=O
| false
|
CC(C)C1CC(C2CC2)C(C)C1C
|
O=c1ccsn1N1CC1
| 199.279
| 53.8694
| 0.18952
| 5
| 1
| 26
| 51.03
|
COC1=CSC=C1C(C)C(O)C#N
|
COc1cscc1C(C)C(O)C#N
| false
|
CCC(C)C(C)C1CCCC1CC
|
c1ccsc1
| 197.259
| 50.9058
| 1.74468
| 4
| 1
| 24
| 53.25
|
C=C1ON2C(=N)SN=C2OC2CC12
|
C=C1On2c(nsc2=N)OC2CC12
| false
|
CC1CCC2CC3CC3C(C)CC12
|
C=C1On2c(nsc2=N)OC2CC12
| 197.219
| 44.2017
| 0.14727
| 6
| 1
| 20
| 60.13
|
CC#CC1NC(=S)NC2CC12C=C
|
C=CC12CC1NC(=S)NC2C#CC
| false
|
CCCC1CC(C)CC2CC12CC
|
S=C1NCC2CC2N1
| 192.287
| 57.1424
| 0.8007
| 1
| 2
| 25
| 24.06
|
CC(C)C1CC2CC2(C)NC(=S)N1
|
CC(C)C1CC2CC2(C)NC(=S)N1
| true
|
CC1CC(C(C)C)CC2CC2(C)C1
|
S=C1NCCC2CC2N1
| 198.335
| 58.6244
| 1.6574
| 1
| 2
| 31
| 24.06
|
CC(=O)C(=O)C(=C)CC1=NC=NS1
|
C=C(Cc1ncns1)C(=O)C(C)=O
| false
|
CC(C)C(C)C(C)CC1CCCC1
|
c1ncsn1
| 196.231
| 48.441
| 0.7949
| 5
| 0
| 21
| 59.92
|
CC1CC2NC3CN1CS(=O)(=O)C23
|
CC1CC2NC3CN1CS(=O)(=O)C23
| true
|
CC1CC2CC3CC1CC(C)(C)C23
|
O=S1(=O)CN2CCC3NC(C2)C31
| 202.279
| 49.0715
| -0.8245
| 4
| 1
| 27
| 49.41
|
NN1CC2C(CNC1=S)OCC2=C
|
C=C1COC2CNC(=S)N(N)CC12
| false
|
CC1CCC2CCC(C)C2CC1C
|
C=C1COC2CNC(=S)NCC12
| 199.279
| 53.8641
| -0.3786
| 3
| 2
| 26
| 50.52
|
C=CC1=C2CNC2=C(ONC=N)S1
|
C=Cc1sc(ONC=N)c2c1CN2
| false
|
CCCCC1CC(CC)C2CCC12
|
c1scc2c1CN2
| 195.247
| 54.2841
| 1.80707
| 4
| 3
| 22
| 57.14
|
CC1=CC(C2(N)CCC2)S(=O)(=O)N1
|
CC1=CC(C2(N)CCC2)S(=O)(=O)N1
| true
|
CC1CC(C2(C)CCC2)C(C)(C)C1
|
O=S1(=O)NC=CC1C1CCC1
| 202.279
| 50.3699
| 0.0732
| 3
| 2
| 27
| 72.19
|
CC1CC(=N)N=C(N1)S(=O)(=O)C=O
|
CC1CC(=N)N=C(S(=O)(=O)C=O)N1
| false
|
CCC(C)(C)C1CC(C)CC(C)C1
|
N=C1CCNC=N1
| 203.223
| 48.0467
| -0.69353
| 5
| 2
| 22
| 99.45
|
CC12CC11NS(=O)(=O)NC1=CCO2
|
CC12CC13NS(=O)(=O)NC3=CCO2
| false
|
CC1(C)CC2CCCC3(C)CC23C1
|
O=S1(=O)NC2=CCOC3CC23N1
| 202.235
| 44.9792
| -0.7607
| 3
| 2
| 23
| 67.43
|
CC(=O)C12OC(C=C1)C1=C2SC=N1
|
CC(=O)C12C=CC(O1)c1ncsc12
| false
|
CC(C)C12CCC(C1)C1CCCC12
|
C1=CC2OC1c1ncsc12
| 193.227
| 47.439
| 1.5685
| 4
| 0
| 20
| 39.19
|
CCC(CN)(CN)C1=C(C)SC=C1
|
CCC(CN)(CN)c1ccsc1C
| false
|
CCC(CC)(CC)C1CCCC1C
|
c1ccsc1
| 198.335
| 59.1338
| 1.62172
| 3
| 2
| 31
| 52.04
|
NC(=S)N1CC=NOC2CC2C1=C
|
C=C1C2CC2ON=CCN1C(N)=S
| false
|
CC(C)C1CCCCC2CC2C1C
|
C=C1NCC=NOC2CC12
| 197.263
| 54.1034
| 0.4502
| 3
| 1
| 24
| 50.85
|
CC1(C)C(N)CC(=N)N1C(=S)NO
|
CC1(C)C(N)CC(=N)N1C(=S)NO
| true
|
CCC(C)C1C(C)CC(C)C1(C)C
|
N=C1CCCN1
| 202.283
| 53.7573
| 0.03897
| 4
| 4
| 27
| 85.37
|
CN1CC2CONS(=O)(=O)C12C#C
|
C#CC12C(CONS1(=O)=O)CN2C
| false
|
CCC12C(C)CC1CCCC2(C)C
|
O=S1(=O)NOCC2CNC21
| 202.235
| 45.6915
| -1.2579
| 4
| 1
| 23
| 58.64
|
CC1(CC(=O)CC1S(N)(=O)=O)C#C
|
C#CC1(C)CC(=O)CC1S(N)(=O)=O
| false
|
CCC1(C)CC(C)CC1C(C)(C)C
|
O=C1CCCC1
| 201.247
| 48.0762
| -0.3541
| 3
| 1
| 24
| 77.23
|
CS(=O)(=O)C1CNC1C#CCC#C
|
C#CCC#CC1NCC1S(C)(=O)=O
| false
|
CCCCCC1CCC1C(C)(C)C
|
C1CNC1
| 197.259
| 51.6485
| -0.6019
| 3
| 1
| 24
| 46.17
|
CCC1C(N)C2NC(=S)NC12C=C
|
C=CC12NC(=S)NC1C(N)C2CC
| false
|
CCC1C(C)C2CC(C)CC12CC
|
S=C1NC2CCC2N1
| 197.307
| 57.3418
| 0.1246
| 2
| 3
| 28
| 50.08
|
CC1(C)C2OC2C2=C(O)C(=O)SN12
|
CC1(C)C2OC2c2c(O)c(=O)sn21
| false
|
CC1CC2C(C1C)C1CC1C2(C)C
|
O=c1cc2n(s1)CC1OC21
| 199.231
| 47.1798
| 0.804
| 5
| 1
| 22
| 54.76
|
C=CC(C1=CC=CS1)C1=CNC=N1
|
C=CC(c1c[nH]cn1)c1cccs1
| false
|
CCC(C1CCCC1)C1CCCC1
|
c1csc(Cc2c[nH]cn2)c1
| 190.271
| 54.9467
| 2.7891
| 2
| 1
| 23
| 28.68
|
C#CC1=CSC2=NC(ON12)=CC#N
|
C#CC1=CSC2=NC(=CC#N)ON12
| false
|
CCCC1CC2CCC(CC)C2C1
|
C=C1N=C2SC=CN2O1
| 189.199
| 48.562
| 1.17598
| 5
| 0
| 16
| 48.62
|
CC1NCC(N)C1C1=NC(O)=CS1
|
CC1NCC(N)C1c1nc(O)cs1
| false
|
CC1CCC(C2C(C)CCC2C)C1
|
c1csc(C2CCNC2)n1
| 199.279
| 51.9599
| 0.2513
| 5
| 3
| 26
| 71.17
|
CC1=NN2C(N)=C(Cl)C(CO)=C2C1
|
CC1=Nn2c(N)c(Cl)c(CO)c2C1
| false
|
CCC1C(C)C(C)C2CC(C)CC12
|
C1=Nn2cccc2C1
| 199.641
| 51.9882
| 0.9961
| 4
| 2
| 23
| 63.54
|
CC1C2C1C(=C)CNC(=S)N2C=O
|
C=C1CNC(=S)N(C=O)C2C(C)C12
| false
|
CCC1C(C)CCC(C)C2C(C)C12
|
C=C1CNC(=S)NC2CC12
| 196.275
| 54.0857
| 0.5236
| 2
| 1
| 25
| 32.34
|
CC#CCC1=CSC(CN2CC2)=N1
|
CC#CCc1csc(CN2CC2)n1
| false
|
CCCCC1CCC(CC2CC2)C1
|
c1csc(CN2CC2)n1
| 192.287
| 54.545
| 1.5245
| 3
| 0
| 25
| 15.9
|
O=S(=O)(CC1=CN=CO1)OCC#C
|
C#CCOS(=O)(=O)Cc1cnco1
| false
|
CCCCC(C)(C)CC1CCCC1
|
c1cocn1
| 201.203
| 43.9118
| 0.1542
| 5
| 0
| 20
| 69.4
|
O=CC1=CSC2=C1C1=C(OCC1)S2
|
O=Cc1csc2sc3c(c12)CCO3
| false
|
CCC1CCC2CC3CCCC3C12
|
c1cc2c3c(sc2s1)OCC3
| 210.279
| 54.2885
| 2.7102
| 4
| 0
| 19
| 26.3
|
ONC=C1N=C2ONC=C2S1(=O)=O
|
O=S1(=O)C(=CNO)N=C2ONC=C21
| false
|
CCCC1CC2CCCC2C1(C)C
|
C=C1N=C2ONC=C2S1(=O)=O
| 203.179
| 41.6637
| -1.0328
| 7
| 3
| 18
| 100.02
|
COC(CN(C=C)C(N)=S)C#CC
|
C=CN(CC(C#CC)OC)C(N)=S
| false
|
CCCC(CC)CC(CC)C(C)C
| 198.291
| 57.9354
| 0.7138
| 2
| 1
| 27
| 38.49
|
|
CC1=CSC(OC(=C)C=NN)=C1C
|
C=C(C=NN)Oc1scc(C)c1C
| false
|
CCCC(C)CC1CCC(C)C1C
|
c1ccsc1
| 196.275
| 56.2404
| 2.20194
| 4
| 1
| 25
| 47.61
|
CC12CC(N)CN1CCNS2(=O)=O
|
CC12CC(N)CN1CCNS2(=O)=O
| true
|
CC1CC2CCCC(C)(C)C2(C)C1
|
O=S1(=O)NCCN2CCCC21
| 205.283
| 49.4929
| -1.3314
| 4
| 2
| 28
| 75.43
|
CC(=C)C1=C(Cl)C=C(OC1=N)C#N
|
C=C(C)c1c(Cl)cc(C#N)oc1=N
| false
|
CCC1CC(C)C(C(C)C)C(C)C1
|
N=c1cccco1
| 194.621
| 48.9957
| 2.31725
| 3
| 1
| 20
| 60.78
|
CCC12OC(ON=C1)C1=CSC=C21
|
CCC12C=NOC(O1)c1cscc12
| false
|
CCC12CCCC(C1)C1CCCC12
|
C1=NOC2OC1c1cscc12
| 195.243
| 49.691
| 2.3982
| 4
| 0
| 22
| 30.82
|
CCON(C(N)=S)C1(COC)CC1
|
CCON(C(N)=S)C1(COC)CC1
| true
|
CCCC(C(C)C)C1(CCC)CC1
|
C1CC1
| 204.295
| 54.0914
| 0.6625
| 3
| 1
| 29
| 47.72
|
CC(C(C)N1C=NSC1=O)C1CO1
|
CC(C1CO1)C(C)n1cnsc1=O
| false
|
CC1CCCC1C(C)C(C)C1CC1
|
O=c1sncn1CCC1CO1
| 200.263
| 49.989
| 0.9007
| 5
| 0
| 25
| 47.42
|
CC1NC2C1C(C)S(=O)(=O)C=C2C
|
CC1=CS(=O)(=O)C(C)C2C(C)NC12
| false
|
CC1CC(C)(C)C(C)C2C(C)CC12
|
O=S1(=O)C=CC2NCC2C1
| 201.291
| 52.0145
| 0.6836
| 3
| 1
| 28
| 46.17
|
CCC(COC1=CC=CS1)=CCN
|
CCC(=CCN)COc1cccs1
| false
|
CCCC(CC)CCC1CCCC1
|
c1ccsc1
| 197.303
| 57.2424
| 2.422
| 3
| 1
| 28
| 35.25
|
CNC(=S)NC1(C)CC(C)C1CO
|
CNC(=S)NC1(C)CC(C)C1CO
| true
|
CCC(C)CC1(C)CC(C)C1CC
|
C1CCC1
| 202.323
| 57.5552
| 0.4873
| 2
| 3
| 31
| 44.29
|
CC1(C)CC(CCNC(N)=S)=NN1
|
CC1(C)CC(CCNC(N)=S)=NN1
| true
|
CC(C)CCCC1CCC(C)(C)C1
|
C1=NNCC1
| 200.311
| 58.6718
| 0.3376
| 3
| 3
| 29
| 62.44
|
CCOC(=O)C1(CN1C(N)=S)C#N
|
CCOC(=O)C1(C#N)CN1C(N)=S
| false
|
CCCC(C)C1(CC)CC1C(C)C
|
C1CN1
| 199.235
| 48.4684
| -0.62892
| 4
| 1
| 22
| 79.12
|
ClC1=CN(CCC2=CNC=N2)C=C1
|
Clc1ccn(CCc2c[nH]cn2)c1
| false
|
CC1CCC(CCC2CCCC2)C1
|
c1ccn(CCc2c[nH]cn2)c1
| 195.653
| 51.7337
| 2.1073
| 2
| 1
| 23
| 33.61
|
CCNN1C(=S)NC2CC1(C2)C=O
|
CCNN1C(=S)NC2CC1(C=O)C2
| false
|
CCCC1C(C)CC2CC1(CC)C2
|
S=C1NC2CC(C2)N1
| 199.279
| 53.0664
| -0.1989
| 3
| 2
| 26
| 44.37
|
CCC(=NOS(=O)(=O)C#C)C(C)=C
|
C#CS(=O)(=O)ON=C(CC)C(=C)C
| false
|
CCC(CCC(C)(C)CC)C(C)C
| 201.247
| 51.3778
| 1.2656
| 4
| 0
| 24
| 55.73
|
|
CC=C(OCC=C)N1C=CC(Cl)=C1
|
C=CCOC(=CC)n1ccc(Cl)c1
| false
|
CCCCC(CC)C1CCC(C)C1
|
c1cc[nH]c1
| 197.665
| 55.538
| 3.1624
| 2
| 0
| 25
| 14.16
|
ON=C1SN=C2CCC(C3CO3)N12
|
ON=c1snc2n1C(C1CO1)CC2
| false
|
CCC1CCC2CCC(C3CC3)C12
|
N=c1snc2n1C(C1CO1)CC2
| 199.235
| 44.5515
| 0.1206
| 6
| 1
| 22
| 62.94
|
O=CC1OCC1C1=NC=NS1(=O)=O
|
O=CC1OCC1C1=NC=NS1(=O)=O
| true
|
CCC1CCC1C1CCCC1(C)C
|
O=S1(=O)N=CN=C1C1COC1
| 202.191
| 44.1408
| -1.0295
| 5
| 0
| 19
| 85.16
|
CC#CC(C)(OCCO)S(C)(=O)=O
|
CC#CC(C)(OCCO)S(C)(=O)=O
| true
|
CCCCC(C)(CCC)C(C)(C)C
| 206.263
| 49.7366
| -0.2206
| 4
| 1
| 27
| 63.6
|
|
CC1OC2C3COC2(C)C3S1(=O)=O
|
CC1OC2C3COC2(C)C3S1(=O)=O
| true
|
CC1CC2C3CCC2(C)C3C1(C)C
|
O=S1(=O)COC2C3COC2C31
| 204.247
| 44.8898
| -0.0667
| 4
| 0
| 25
| 52.6
|
CC1CC(O)C(O1)(C#C)S(N)(=O)=O
|
C#CC1(S(N)(=O)=O)OC(C)CC1O
| false
|
CCC1(C(C)(C)C)CC(C)CC1C
|
C1CCOC1
| 205.235
| 45.842
| -1.2259
| 4
| 2
| 24
| 89.62
|
CC12C3NC4=C1S(=O)(=O)CN2C3C4
|
CC12C3=C4CC(C1N4)N2CS3(=O)=O
| false
|
CC1(C)CC2C3CC4CC3C2(C)C41
|
O=S1(=O)CN2C3CC4=C1C2C3N4
| 198.247
| 46.3855
| -0.5977
| 4
| 1
| 23
| 49.41
|
CN1OCC(=NO)C(C)=CNC1=S
|
CC1=CNC(=S)N(C)OCC1=NO
| false
|
CCC1CCC(C)C(C)CCC1C
|
N=C1C=CNC(=S)NOC1
| 201.251
| 52.4272
| 0.4719
| 4
| 2
| 24
| 57.09
|
CC1=CNS(=O)(=O)C=CC(N)C#C1
|
CC1=CNS(=O)(=O)C=CC(N)C#C1
| true
|
CC1CCC(C)CCC(C)(C)CC1
|
O=S1(=O)C=CCC#CC=CN1
| 198.247
| 50.7039
| -0.3324
| 3
| 2
| 23
| 72.19
|
COC(C)=C(CO)NS(=O)(=O)NN
|
COC(C)=C(CO)NS(=O)(=O)NN
| true
|
CCC(C)C(CC)CC(C)(C)CC
| 211.243
| 46.1734
| -1.8457
| 5
| 4
| 26
| 113.68
|
|
NC(=S)N1CC2C1C1CC(=C)C2O1
|
C=C1CC2OC1C1CN(C(N)=S)C21
| false
|
CC(C)C1CC2C3CC(CC3C)C12
|
C=C1CC2OC1C1CNC21
| 196.275
| 53.1874
| 0.2577
| 2
| 1
| 25
| 38.49
|
C=CC1CCC2CC(O1)S(=O)(=O)N2
|
C=CC1CCC2CC(O1)S(=O)(=O)N2
| true
|
CCC1CCC2CC(C1)C(C)(C)C2
|
O=S1(=O)NC2CCCOC1C2
| 203.263
| 48.5525
| 0.3692
| 3
| 1
| 26
| 55.4
|
OC1=CC=C(OC2=NSC=C2)N=C1
|
Oc1ccc(Oc2ccsn2)nc1
| false
|
CC1CCC(CC2CCCC2)CC1
|
c1ccc(Oc2ccsn2)nc1
| 194.215
| 48.0898
| 2.036
| 5
| 1
| 19
| 55.24
|
CNC(=S)N1C=CC(=N1)C(=C)CO
|
C=C(CO)c1ccn(C(=S)NC)n1
| false
|
CCC(C)C1CCC(C(C)CC)C1
|
c1cn[nH]c1
| 197.263
| 55.4025
| 0.241
| 4
| 2
| 24
| 50.08
|
NN=C1COC(C#C)C2=CSC=C12
|
C#CC1OCC(=NN)c2cscc21
| false
|
CCC1CCC(CC)C2CCCC12
|
N=C1COCc2cscc21
| 192.243
| 52.5694
| 1.1154
| 4
| 1
| 21
| 47.61
|
CC1(C)NS(=O)(=O)C11CNC2CC12
|
CC1(C)NS(=O)(=O)C12CNC1CC12
| false
|
CC1(C)CC(C)(C)C12CCC1CC12
|
O=S1(=O)NCC12CNC1CC12
| 202.279
| 48.7632
| -0.5715
| 3
| 2
| 27
| 58.2
|
COC=NN=CC1=C(OC)SN=C1
|
COC=NN=Cc1cnsc1OC
| false
|
CCCCCCC1CCCC1CC
|
c1cnsc1
| 199.235
| 51.761
| 1.1603
| 6
| 0
| 22
| 56.07
|
O=CCN1C=CS(=O)(=O)ONC=N1
|
O=CCN1C=CS(=O)(=O)ONC=N1
| true
|
CCCC1CCCCC(C)(C)CC1
|
O=S1(=O)C=CNN=CNO1
| 205.195
| 43.5425
| -1.2336
| 7
| 1
| 20
| 88.07
|
NCC1NC2CC2C=COS1(=O)=O
|
NCC1NC2CC2C=COS1(=O)=O
| true
|
CCC1CC2CC2CCCC1(C)C
|
O=S1(=O)CNC2CC2C=CO1
| 204.251
| 47.0179
| -0.877
| 5
| 2
| 25
| 81.42
|
CC1(O)C2C(=C)NS(=O)(=O)C12CN
|
C=C1NS(=O)(=O)C2(CN)C1C2(C)O
| false
|
CCC12C(C(C)CC1(C)C)C2(C)C
|
C=C1NS(=O)(=O)C2CC12
| 204.251
| 47.0947
| -1.4886
| 4
| 3
| 25
| 92.42
|
CNC(C)C1(C)N(N)C(=S)NC1=O
|
CNC(C)C1(C)C(=O)NC(=S)N1N
| false
|
CCC(C)C1(C)C(C)CC(C)C1C
|
O=C1CNC(=S)N1
| 202.283
| 53.6938
| -1.0566
| 4
| 3
| 27
| 70.39
|
CC1=CC2C=NOS(=O)(=O)C2=CC1
|
CC1=CC2C=NOS(=O)(=O)C2=CC1
| true
|
CC1CCC2C(CCCC2(C)C)C1
|
O=S1(=O)ON=CC2C=CCC=C21
| 199.231
| 48.4438
| 1.1823
| 4
| 0
| 22
| 55.73
|
NCCN1C(=N)CC2=C1SC(=O)O2
|
N=C1Cc2oc(=O)sc2N1CCN
| false
|
CCCC1C(C)CC2CC(C)CC21
|
N=C1Cc2oc(=O)sc2N1
| 199.235
| 50.6861
| -0.00023
| 5
| 2
| 22
| 83.32
|
CC=CC1CCCCC2=C1C=CS2
|
CC=CC1CCCCc2sccc21
| false
|
CCCC1CCCCC2CCCC12
|
c1cc2c(s1)CCCCC2
| 192.327
| 59.429
| 4.1342
| 1
| 0
| 29
| 0
|
CN1C(=C)C=C(N(O)C1=S)C(N)=N
|
C=C1C=C(C(=N)N)N(O)C(=S)N1C
| false
|
CC(C)C1CC(C)C(C)C(C)C1C
|
C=C1C=CNC(=S)N1
| 198.251
| 53.1236
| 0.24147
| 3
| 3
| 23
| 76.58
|
CCC12CCOS(=O)(=O)C1C=CO2
|
CCC12CCOS(=O)(=O)C1C=CO2
| true
|
CCC12CCCC1C(C)(C)CCC2
|
O=S1(=O)OCCC2OC=CC21
| 204.247
| 46.5238
| 0.7978
| 4
| 0
| 25
| 52.6
|
CC1N(O)C(=N)C=C1C1=CSC=C1
|
CC1C(c2ccsc2)=CC(=N)N1O
| false
|
CC1CC(C2CCCC2)C(C)C1C
|
N=C1C=C(c2ccsc2)CN1
| 194.259
| 53.1102
| 2.20207
| 3
| 2
| 23
| 47.32
|
CCC(C)C12CN1C(=S)NCC2N
|
CCC(C)C12CN1C(=S)NCC2N
| true
|
CCC(C)C12CC1C(C)CCC2C
|
S=C1NCCC2CN12
| 199.323
| 57.4681
| 0.3023
| 2
| 2
| 30
| 41.06
|
CC=C1C=CCC2=CSC(C#N)=C12
|
CC=C1C=CCc2csc(C#N)c21
| false
|
CCC1CCCC2CCC(CC)C12
|
C=C1C=CCc2cscc21
| 187.267
| 55.529
| 3.13538
| 2
| 0
| 22
| 23.79
|
COC1=C(C)N2SC(C=C)=NC2=N1
|
C=Cc1nc2nc(OC)c(C)n2s1
| false
|
CCC1CC2CC(CC)C(C)C2C1
|
c1cn2scnc2n1
| 195.247
| 52.244
| 1.75082
| 5
| 0
| 22
| 39.42
|
CCC1NC(=S)NOCCC1CN
|
CCC1NC(=S)NOCCC1CN
| true
|
CCC1CCCCC(C)CC1CC
|
S=C1NCCCCON1
| 203.311
| 56.0618
| 0.1393
| 3
| 3
| 30
| 59.31
|
CCC1CC2(N)CC2COS1(=O)=O
|
CCC1CC2(N)CC2COS1(=O)=O
| true
|
CCC1CC2(C)CC2CCC1(C)C
|
O=S1(=O)CCC2CC2CO1
| 205.279
| 48.5932
| 0.2325
| 4
| 1
| 28
| 69.39
|
COC1CCN(C1)N=C1NN=CS1
|
COC1CCN(N=c2[nH]ncs2)C1
| false
|
CCC1CCC(CC2CCCC2)C1
|
c1n[nH]c(=NN2CCCC2)s1
| 200.267
| 49.0147
| 0.0076
| 5
| 1
| 25
| 53.51
|
CC1N(C=O)N=CN2C=C(Cl)C=C12
|
CC1c2cc(Cl)cn2C=NN1C=O
| false
|
CCC1CCC2CC(C)CC2C1C
|
C1=NNCc2cccn21
| 197.625
| 49.65
| 1.4659
| 3
| 0
| 21
| 37.6
|
CN(C)C(=S)N(CC=C)C(=O)C=C
|
C=CCN(C(=O)C=C)C(=S)N(C)C
| false
|
CCCC(C(C)CC)C(C)C(C)C
| 198.291
| 58.392
| 1.0335
| 2
| 0
| 27
| 23.55
|
|
CC1=NN(N)C=C1CC1=CC=CS1
|
Cc1nn(N)cc1Cc1cccs1
| false
|
CC1CC(C)C(CC2CCCC2)C1
|
c1csc(Cc2cn[nH]c2)c1
| 193.275
| 54.2394
| 1.55762
| 4
| 1
| 24
| 43.84
|
CC1(CN1)C(=CC=O)C1=NN=CS1
|
CC1(C(=CC=O)c2nncs2)CN1
| false
|
CCCC(C1CCCC1)C1(C)CC1
|
C=C(c1nncs1)C1CN1
| 195.247
| 50.3577
| 0.4823
| 5
| 1
| 22
| 64.79
|
NC(=S)N(C=C)C(=O)C1=NC=CO1
|
C=CN(C(=O)c1ncco1)C(N)=S
| false
|
CCC(C(C)C)C(C)C1CCCC1
|
c1cocn1
| 197.219
| 49.6549
| 0.5039
| 4
| 1
| 20
| 72.36
|
CC(C)(O)C(CO)(C=C)S(O)(=O)=O
|
C=CC(CO)(C(C)(C)O)S(=O)(=O)O
| false
|
CCC(CC)(C(C)(C)C)C(C)(C)C
| 210.251
| 47.8602
| -0.4378
| 4
| 3
| 27
| 94.83
|
|
CC1(C)C2CC=CC2N1C(=S)NN
|
CC1(C)C2CC=CC2N1C(=S)NN
| true
|
CCC(C)C1C2CCCC2C1(C)C
|
C1=CC2NCC2C1
| 197.307
| 56.8741
| 0.7735
| 2
| 2
| 28
| 41.29
|
CN=CN1CC2=C(N1)SC(=O)N2C
|
CN=CN1Cc2c(sc(=O)n2C)N1
| false
|
CCCC1CC2CC(C)C(C)C2C1
|
O=c1[nH]c2c(s1)NNC2
| 198.251
| 53.1417
| 0.2474
| 5
| 1
| 23
| 49.63
|
CCC12CCC3C1CN2CS3(=O)=O
|
CCC12CCC3C1CN2CS3(=O)=O
| true
|
CCC12CCC3C1CC2CC3(C)C
|
O=S1(=O)CN2CC3C2CCC31
| 201.291
| 50.0268
| 0.6153
| 3
| 0
| 28
| 37.38
|
ON=CC(CC=C)NS(=O)(=O)C=O
|
C=CCC(C=NO)NS(=O)(=O)C=O
| false
|
CCCC(CCC)CC(C)(C)CC
| 206.223
| 47.6865
| -0.4993
| 5
| 2
| 23
| 95.83
|
|
O=C1C=NN2C1C2S(=O)(=O)CC#N
|
N#CCS(=O)(=O)C1C2C(=O)C=NN21
| false
|
CCCC(C)(C)C1C2CCC(C)C21
|
O=C1C=NN2CC12
| 199.191
| 42.3138
| -1.49642
| 6
| 0
| 18
| 90.37
|
N=C1NC(=S)NCC2CC3OC2C13
|
N=C1NC(=S)NCC2CC3OC2C13
| true
|
CC1CCC2CC3CC2C3C(C)C1
|
N=C1NC(=S)NCC2CC3OC2C13
| 197.263
| 51.7211
| -0.15513
| 3
| 3
| 24
| 57.14
|
CN(C)N1C(=N)SC(C=C)=C1C#C
|
C#Cc1c(C=C)sc(=N)n1N(C)C
| false
|
CCC1CC(C)C(C(C)C)C1CC
|
N=c1[nH]ccs1
| 193.275
| 56.2547
| 0.85097
| 4
| 1
| 24
| 32.02
|
ON1C=CC=C(Cl)C1=NC1COC1
|
On1cccc(Cl)c1=NC1COC1
| false
|
CC1CCCC(C)C1CC1CCC1
|
c1ccc(=NC2COC2)[nH]c1
| 200.625
| 46.7965
| 0.6783
| 4
| 1
| 22
| 46.75
|
OCC1C2CC(C2)(OC=C)S1(=O)=O
|
C=COC12CC(C1)C(CO)S2(=O)=O
| false
|
CCCC12CC(C1)C(CC)C2(C)C
|
O=S1(=O)CC2CC1C2
| 204.247
| 46.5306
| 0.0421
| 4
| 1
| 25
| 63.6
|
CC1CC(=O)C(=O)C2NC1S2(=O)=O
|
CC1CC(=O)C(=O)C2NC1S2(=O)=O
| true
|
CC1CC(C)C2CC(C1C)C2(C)C
|
O=C1CCC2NC(C1=O)S2(=O)=O
| 203.219
| 43.4265
| -1.1654
| 5
| 1
| 22
| 80.31
|
C=CC1(CCS1(=O)=O)C1CC(=O)N1
|
C=CC1(C2CC(=O)N2)CCS1(=O)=O
| false
|
CCC1(C2CC(C)C2)CCC1(C)C
|
O=C1CC(C2CCS2(=O)=O)N1
| 201.247
| 47.8795
| -0.3818
| 3
| 1
| 24
| 63.24
|
O=CC12CC3CCC1C3NC(=S)N2
|
O=CC12CC3CCC1C3NC(=S)N2
| true
|
CCC12CC(C)CC3C(CCC31)C2
|
S=C1NC2CC3CCC2C3N1
| 196.275
| 52.2834
| 0.2003
| 2
| 2
| 25
| 41.13
|
CCC1=C(NNC=N)C(=O)SN1C
|
CCc1c(NNC=N)c(=O)sn1C
| false
|
CCCCC1C(C)CC(C)C1CC
|
O=c1cc[nH]s1
| 200.267
| 54.4801
| 0.53277
| 5
| 3
| 25
| 69.91
|
COC(=N)N(CCN(C)C)C(N)=S
|
COC(=N)N(CCN(C)C)C(N)=S
| true
|
CCC(C)C(CCC(C)C)C(C)C
| 204.299
| 56.7811
| -0.32523
| 4
| 2
| 29
| 65.58
|
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