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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
O1C=NC2=CN3SN=CC3=C2N=C1
|
C1=Nc2cn3sncc3c2N=CO1
| false
|
C1CCC2CC3CCCC3C2CC1
|
C1=Nc2cn3sncc3c2N=CO1
| 192.203
| 50.458
| 1.7456
| 6
| 0
| 17
| 51.25
|
OCC1=C2CCS(=O)(=O)C2CCC1
|
O=S1(=O)CCC2=C(CO)CCCC21
| false
|
CCC1CCCC2C1CCC2(C)C
|
O=S1(=O)CCC2=CCCCC21
| 202.275
| 50.1546
| 0.6463
| 3
| 1
| 27
| 54.37
|
CCC1OC(=O)CC(=CC)S1(=O)=O
|
CC=C1CC(=O)OC(CC)S1(=O)=O
| false
|
CCC1CC(C)CC(CC)C1(C)C
|
C=C1CC(=O)OCS1(=O)=O
| 204.247
| 47.4648
| 0.988
| 4
| 0
| 25
| 60.44
|
CC1C2N3C(=CC(Cl)=C3C)C1C2=O
|
Cc1c(Cl)cc2n1C1C(=O)C2C1C
| false
|
CC1CC2C3C(C)C(C3C)C2C1C
|
O=C1C2CC1n1cccc12
| 195.649
| 50.128
| 2.30702
| 2
| 0
| 23
| 22
|
CNC(=S)N1CCCCC(CO)=C1
|
CNC(=S)N1C=C(CO)CCCC1
| false
|
CCC1CCCCC(C(C)CC)C1
|
C1=CNCCCC1
| 200.307
| 57.3835
| 0.8528
| 2
| 2
| 29
| 35.5
|
O=CCC1=CC=C2NC(=S)N3CC123
|
O=CCC1=CC=C2NC(=S)N3CC123
| true
|
CCCC1CCC2CC(C)C3CC123
|
S=C1NC2=CC=CC23CN13
| 192.243
| 52.0177
| 0.3418
| 2
| 1
| 21
| 32.11
|
C=C1CN2CC2CS(=O)(=O)N1C=N
|
C=C1CN2CC2CS(=O)(=O)N1C=N
| true
|
CCC1C(C)CC2CC2CC1(C)C
|
C=C1CN2CC2CS(=O)(=O)N1
| 201.251
| 48.9105
| -0.56323
| 4
| 1
| 24
| 64.24
|
CC12CC(N)C(CO1)CNS2(=O)=O
|
CC12CC(N)C(CNS1(=O)=O)CO2
| false
|
CC1CC2(C)CCC1CCC2(C)C
|
O=S1(=O)NCC2CCC1OC2
| 206.267
| 47.3619
| -1.0006
| 4
| 2
| 27
| 81.42
|
C=C1C#CCC2CC2C2=CC=C1S2
|
C=C1C#CCC2CC2c2ccc1s2
| false
|
CC1CCCC2CC2C2CCC1C2
|
C=C1C#CCC2CC2c2ccc1s2
| 186.279
| 56.594
| 3.2719
| 1
| 0
| 23
| 0
|
C=NN=C1NC2=C(CC=NOC2)S1
|
C=NN=c1[nH]c2c(s1)CC=NOC2
| false
|
CCCC1CC2CCCCCC2C1
|
N=c1[nH]c2c(s1)CC=NOC2
| 196.235
| 50.7667
| 0.651
| 5
| 1
| 21
| 62.1
|
CCC1=CC2=CCC3OC23S1(=O)=O
|
CCC1=CC2=CCC3OC23S1(=O)=O
| true
|
CCC1CC2CCC3CC23C1(C)C
|
O=S1(=O)C=CC2=CCC3OC231
| 198.243
| 47.5978
| 1.1339
| 3
| 0
| 23
| 46.67
|
O=CCC1=CCC=CS(=O)(=O)CO1
|
O=CCC1=CCC=CS(=O)(=O)CO1
| true
|
CCCC1CCCCC(C)(C)CC1
|
O=S1(=O)C=CCC=COC1
| 202.231
| 47.3928
| 0.7656
| 4
| 0
| 23
| 60.44
|
C=C1N2N3SC=CC3=CC2=NC1=O
|
C=C1C(=O)N=C2C=C3C=CSN3N12
| false
|
CC1CC2CC3CCCC3C2C1C
|
C=C1C(=O)N=C2C=C3C=CSN3N12
| 191.215
| 50.074
| 1.0308
| 4
| 0
| 18
| 35.91
|
CC=C(C)C(C)S(=O)(=O)N(C)C=N
|
CC=C(C)C(C)S(=O)(=O)N(C)C=N
| true
|
CCC(C)C(C)C(C)(C)C(C)CC
| 204.295
| 54.3595
| 1.20977
| 3
| 1
| 29
| 61.23
|
|
CC1=C2C(CO1)NNC(=S)N2C=N
|
CC1=C2C(CO1)NNC(=S)N2C=N
| true
|
CCC1C(C)CCC2CCC(C)C21
|
S=C1NNC2COC=C2N1
| 198.251
| 51.9321
| -0.08153
| 4
| 3
| 23
| 60.38
|
CNN(CC1=NOCC1=C)C(N)=S
|
C=C1CON=C1CN(NC)C(N)=S
| false
|
CCC(CC1CCCC1C)C(C)C
|
C=C1C=NOC1
| 200.267
| 55.0781
| -0.3912
| 4
| 2
| 25
| 62.88
|
CCC12CC3OC(C1)S(=O)(=O)NC23
|
CCC12CC3OC(C1)S(=O)(=O)NC32
| false
|
CCC12CC3CC(C1)C(C)(C)CC32
|
O=S1(=O)NC2C3CC2OC1C3
| 203.263
| 46.4625
| 0.2031
| 3
| 1
| 26
| 55.4
|
CC(C)=C1CC2CN2C2=C1SN=N2
|
CC(C)=C1CC2CN2c2nnsc21
| false
|
CC(C)C1CC2CC2C2CCCC12
|
C=C1CC2CN2c2nnsc21
| 193.275
| 53.928
| 1.9238
| 4
| 0
| 24
| 28.79
|
CCC1=CSN2N=CC3CC3N=C12
|
CCC1=CSN2N=CC3CC3N=C12
| true
|
CCC1CCC2CCC3CC3CC12
|
C1=CC2=NC3CC3C=NN2S1
| 193.275
| 55.626
| 2.0305
| 4
| 0
| 24
| 27.96
|
NC1=NC2=C(S1)C=C(O2)C1CCN1
|
Nc1nc2oc(C3CCN3)cc2s1
| false
|
CC1CC2CC(C3CCC3)CC2C1
|
c1nc2oc(C3CCN3)cc2s1
| 195.247
| 51.6591
| 1.5059
| 5
| 2
| 22
| 64.08
|
CN1C2C(CNS2(=O)=O)C1(C)C=O
|
CN1C2C(CNS2(=O)=O)C1(C)C=O
| true
|
CCC1(C)C(C)C2C1CCC2(C)C
|
O=S1(=O)NCC2CNC21
| 204.251
| 46.4325
| -1.2353
| 4
| 1
| 25
| 66.48
|
CC1CNN2C1C=C(C)CNC2=S
|
CC1=CC2C(C)CNN2C(=S)NC1
| false
|
CC1CCC(C)C2CCC(C)C2C1
|
S=C1NCC=CC2CCNN12
| 197.307
| 57.1514
| 0.6457
| 2
| 2
| 28
| 27.3
|
NC(C1C=CC=C1)C1=C(N)N=NS1
|
Nc1nnsc1C(N)C1C=CC=C1
| false
|
CC1CCCC1C(C)C1CCCC1
|
C1=CC(Cc2cnns2)C=C1
| 194.263
| 53.0198
| 0.8623
| 5
| 2
| 23
| 77.82
|
OC1CN2N3C=CC(Cl)=C3C(O)=C12
|
Oc1c2n(n3ccc(Cl)c13)CC2O
| false
|
CC1CCC2C3CC(C)C3C(C)C12
|
c1cc2cc3n(n2c1)CC3
| 198.609
| 47.0216
| 1.1468
| 4
| 2
| 20
| 49.8
|
NC(=N)C=CC1CC2NC2S1(=O)=O
|
N=C(N)C=CC1CC2NC2S1(=O)=O
| false
|
CC(C)CCC1CC2CC2C1(C)C
|
O=S1(=O)CCC2NC21
| 201.251
| 49.0906
| -1.03643
| 4
| 3
| 24
| 105.95
|
CNNC(=O)C(C)N1SC=CC1=N
|
CNNC(=O)C(C)n1sccc1=N
| false
|
CCCC(C)C(C)C1CCCC1C
|
N=c1ccs[nH]1
| 200.267
| 50.0771
| -0.15933
| 5
| 3
| 25
| 69.91
|
CCC1OC2=C(C(C)=CS2)C1(C)C
|
CCC1Oc2scc(C)c2C1(C)C
| false
|
CCC1CC2CCC(C)C2C1(C)C
|
c1cc2c(s1)OCC2
| 196.315
| 56.789
| 3.50512
| 2
| 0
| 29
| 9.23
|
CCOC1=CC(C)NC2=C1N=CS2
|
CCOC1=CC(C)Nc2scnc21
| false
|
CCCC1CC(C)CC2CCCC12
|
C1=Cc2ncsc2NC1
| 196.275
| 54.8017
| 2.3345
| 4
| 1
| 25
| 34.15
|
O=S1(=O)OCC=C(O1)C#CC1CO1
|
O=S1(=O)OCC=C(C#CC2CO2)O1
| false
|
CC1(C)CCCC(CCC2CC2)C1
|
O=S1(=O)OCC=C(C#CC2CO2)O1
| 202.187
| 41.5558
| -0.4359
| 5
| 0
| 19
| 65.13
|
CC1=CC(C)=C2N1C=CC(O)=C2Cl
|
Cc1cc(C)n2ccc(O)c(Cl)c12
| false
|
CC1CCC2C(C)CC(C)C2C1C
|
c1ccn2cccc2c1
| 195.649
| 53.5458
| 2.91514
| 2
| 1
| 23
| 24.64
|
CCS(=O)(=O)CC(C#C)C(C)(C)O
|
C#CC(CS(=O)(=O)CC)C(C)(C)O
| false
|
CCC(CC(C)(C)CC)C(C)(C)C
| 204.291
| 52.9486
| 0.4414
| 3
| 1
| 29
| 54.37
|
|
CN(CC(=C)C#N)N=C1NSC=N1
|
C=C(C#N)CN(C)N=c1ncs[nH]1
| false
|
CCC(C)CC(C)CC1CCCC1
|
N=c1ncs[nH]1
| 195.251
| 49.4107
| 0.29848
| 5
| 1
| 22
| 68.07
|
CC1=C(C(O)C=C)N2SC=NC2=N1
|
C=CC(O)c1c(C)nc2ncsn12
| false
|
CCC(C)C1C(C)CC2CCCC21
|
c1cn2scnc2n1
| 195.247
| 50.7578
| 1.31862
| 5
| 1
| 22
| 50.42
|
CNCC1(CC(C)O1)C1=CSN=C1
|
CNCC1(c2cnsc2)CC(C)O1
| false
|
CCCC1(C2CCCC2)CC(C)C1
|
c1nscc1C1CCO1
| 198.291
| 52.8827
| 1.3666
| 4
| 1
| 27
| 34.15
|
CC(C)C1=CNS(=O)(=O)CC1C=O
|
CC(C)C1=CNS(=O)(=O)CC1C=O
| true
|
CCC1CC(C)(C)CCC1C(C)C
|
O=S1(=O)CCC=CN1
| 203.263
| 49.3975
| 0.2744
| 3
| 1
| 26
| 63.24
|
CON=CNC(=S)N1C=CC2CN12
|
CON=CNC(=S)N1C=CC2CN21
| false
|
CCCCCC(C)C1CCC2CC21
|
C1=CC2CN2N1
| 198.251
| 52.7077
| -0.1209
| 4
| 1
| 23
| 39.87
|
CC12OCC=CC1N1C2CNC1=S
|
CC12OCC=CC1N1C(=S)NCC12
| false
|
CC1CCC2C1C1CCCCC12C
|
S=C1NCC2C3OCC=CC3N12
| 196.275
| 53.5127
| 0.2724
| 2
| 1
| 25
| 24.5
|
CN=C1SC=CN1C1=CC=C(C)S1
|
CN=c1sccn1-c1ccc(C)s1
| false
|
CCC1CCCC1C1CCC(C)C1
|
N=c1sccn1-c1cccs1
| 210.327
| 57.747
| 2.43922
| 4
| 0
| 23
| 17.29
|
CN(C(=S)NO)C1=NOC2(CC2)C1
|
CN(C(=S)NO)C1=NOC2(CC2)C1
| true
|
CCC(C)C(C)C1CCC2(CC2)C1
|
C1=NOC2(C1)CC2
| 201.251
| 50.3852
| 0.4483
| 4
| 2
| 24
| 57.09
|
CC1C2=CC(=NS2)C#CCNC1=N
|
CC1C(=N)NCC#Cc2cc1sn2
| false
|
CC1CCCCC2CCC(C2)C1C
|
N=C1Cc2cc(ns2)C#CCN1
| 191.259
| 53.1364
| 1.17857
| 3
| 2
| 22
| 48.77
|
CC(C=CC1=NOC=C1)S(O)(=O)=O
|
CC(C=Cc1ccon1)S(=O)(=O)O
| false
|
CC(CCC1CCCC1)C(C)(C)C
|
c1cnoc1
| 203.219
| 46.5476
| 0.9641
| 4
| 1
| 22
| 80.4
|
O=S1(=O)C=COC2COCC=CC12
|
O=S1(=O)C=COC2COCC=CC21
| false
|
CC1(C)CCCC2CCCCCC21
|
O=S1(=O)C=COC2COCC=CC21
| 202.231
| 46.6798
| 0.2262
| 4
| 0
| 23
| 52.6
|
CCC(C)(CC)NN(C)S(C)(=O)=O
|
CCC(C)(CC)NN(C)S(C)(=O)=O
| true
|
CCC(C)(CC)CC(C)C(C)(C)C
| 208.327
| 54.7295
| 0.9611
| 3
| 1
| 33
| 49.41
|
|
NC1COC(C2NC12)C1=NC=CS1
|
NC1COC(c2nccs2)C2NC12
| false
|
CC1CCC(C2CCCC2)C2CC12
|
c1csc(C2OCCC3NC32)n1
| 197.263
| 49.4941
| -0.1179
| 5
| 2
| 24
| 70.08
|
CCC1CC2(C)NC(=S)NC(=N)C12
|
CCC1CC2(C)NC(=S)NC(=N)C12
| true
|
CCC1CC2(C)CC(C)CC(C)C12
|
N=C1NC(=S)NC2CCC12
| 197.307
| 56.8891
| 1.24617
| 2
| 3
| 28
| 47.91
|
NCC(O)CC=C1OC=NS1(=O)=O
|
NCC(O)CC=C1OC=NS1(=O)=O
| true
|
CCC(C)CCC1CCCC1(C)C
|
C=C1OC=NS1(=O)=O
| 206.223
| 46.258
| -1.0742
| 5
| 2
| 23
| 101.98
|
CC#CC1=C(NSC1=O)C(C)(C)C
|
CC#Cc1c(C(C)(C)C)[nH]sc1=O
| false
|
CCCC1C(C)CCC1C(C)(C)C
|
O=c1cc[nH]s1
| 195.287
| 56.1917
| 2.1053
| 2
| 1
| 26
| 32.86
|
CCC1=NOCC(C)CS(=O)(=O)O1
|
CCC1=NOCC(C)CS(=O)(=O)O1
| true
|
CCC1CCCC(C)CC(C)(C)C1
|
O=S1(=O)CCCON=CO1
| 207.251
| 47.7138
| 0.7226
| 5
| 0
| 26
| 64.96
|
NC1CC1CC1CCN(O)C(=S)N1
|
NC1CC1CC1CCN(O)C(=S)N1
| true
|
CC1CCC(CC2CC2C)CC1C
|
S=C1NCCC(CC2CC2)N1
| 201.295
| 53.3306
| 0.0617
| 3
| 3
| 28
| 61.52
|
CCC1CCOC1(C)C1=NC=NS1
|
CCC1CCOC1(C)c1ncns1
| false
|
CCC1CCCC1(C)C1CCCC1
|
c1nsc(C2CCCO2)n1
| 198.291
| 51.611
| 2.1998
| 4
| 0
| 27
| 35.01
|
CC(C#N)C1(C)NC(=S)NC1(C)C
|
CC(C#N)C1(C)NC(=S)NC1(C)C
| true
|
CCC(C)C1(C)CC(C)CC1(C)C
|
S=C1NCCN1
| 197.307
| 56.1304
| 1.16108
| 2
| 2
| 28
| 47.85
|
CC1NC(=S)NC=CC11NCC1N
|
CC1NC(=S)NC=CC12NCC2N
| false
|
CC1CCCC2(CCC2C)C(C)C1
|
S=C1NC=CC2(CCN2)CN1
| 198.295
| 56.1805
| -0.9644
| 3
| 4
| 27
| 62.11
|
ON1C=C(O)C2=C(CC=C)SC=C12
|
C=CCc1scc2c1c(O)cn2O
| false
|
CCCC1CCC2C(C)CC(C)C12
|
c1cc2cscc2[nH]1
| 195.243
| 52.5653
| 2.3742
| 4
| 2
| 22
| 45.39
|
CC1COC2=C1C1NC(C2)S1(=O)=O
|
CC1COC2=C1C1NC(C2)S1(=O)=O
| true
|
CC1CCC2CC3CC(C12)C3(C)C
|
O=S1(=O)C2CC3=C(CCO3)C1N2
| 201.247
| 46.3905
| -0.0193
| 4
| 1
| 24
| 55.4
|
OC1=C(Cl)C(=CC2=C1OC=N2)C#C
|
C#Cc1cc2ncoc2c(O)c1Cl
| false
|
CCC1CC2CCCC2C(C)C1C
|
c1ccc2ocnc2c1
| 193.589
| 48.6188
| 2.1681
| 3
| 1
| 17
| 46.26
|
CNC(=O)C(=C)NC1=NNC=C1Cl
|
C=C(Nc1n[nH]cc1Cl)C(=O)NC
| false
|
CCC(C)C(C)CC1CCCC1C
|
c1cn[nH]c1
| 200.629
| 50.4271
| 0.7347
| 3
| 3
| 22
| 69.81
|
CN1C2C(C)(C)CC2(NC1=S)C#N
|
CN1C(=S)NC2(C#N)CC(C)(C)C12
| false
|
CCC12CC(C)C(C)C1C(C)(C)C2
|
S=C1NC2CCC2N1
| 195.291
| 54.0267
| 0.86718
| 2
| 1
| 26
| 39.06
|
CC1=C(NC=CC#N)N=C(S1)C#C
|
C#Cc1nc(NC=CC#N)c(C)s1
| false
|
CCCCCC1CC(CC)CC1C
|
c1cscn1
| 189.243
| 53.1617
| 1.882
| 4
| 1
| 20
| 48.71
|
COC1=C(SN=C1)C=NNCC=C
|
C=CCNN=Cc1sncc1OC
| false
|
CCCCCCC1CCCC1CC
|
c1cnsc1
| 197.263
| 54.4597
| 1.2612
| 5
| 1
| 24
| 46.51
|
OC1=C2NC(=C1Cl)C13OC1CCC23
|
Oc1c2[nH]c(c1Cl)C13OC1CCC23
| false
|
CC1C(C)C2CC1C1CCC3CC321
|
c1cc2[nH]c1C1CCC3OC231
| 197.621
| 45.9935
| 1.8588
| 2
| 2
| 21
| 48.55
|
CC1=C2ON=C(C(O)CO)C2=NS1
|
Cc1snc2c(C(O)CO)noc12
| false
|
CCC(C)C1CCC2C(C)CCC12
|
c1noc2csnc12
| 200.219
| 46.4636
| 0.61842
| 6
| 2
| 21
| 79.38
|
CCN1C(SC2=C1C=CO2)=NNC
|
CCn1c(=NNC)sc2occc21
| false
|
CCCC1CC2CCCC2C1CC
|
N=c1[nH]c2ccoc2s1
| 197.263
| 52.3777
| 1.3508
| 5
| 1
| 24
| 42.46
|
OCC1(O)CON=C2C=CSN2C1
|
OCC1(O)CON=C2C=CSN2C1
| true
|
CCC1(C)CCCC2CCCC2C1
|
C1=CC2=NOCCCN2S1
| 202.235
| 48.8596
| -0.469
| 6
| 2
| 23
| 65.29
|
CC(=O)S(=O)(=O)C1CC(O)C2OC12
|
CC(=O)S(=O)(=O)C1CC(O)C2OC21
| false
|
CC1CC(C(C)(C)C(C)C)C2CC12
|
C1CC2OC2C1
| 206.219
| 42.6736
| -1.1517
| 5
| 1
| 23
| 83.97
|
CC(OCC(O)C=C)C1=CC=CS1
|
C=CC(O)COC(C)c1cccs1
| false
|
CCC(C)CCC(C)C1CCCC1
|
c1ccsc1
| 198.287
| 54.8898
| 2.3726
| 3
| 1
| 27
| 29.46
|
CC12CC=CN1C(=S)NC1(CC1)C2
|
CC12CC=CN1C(=S)NC1(CC1)C2
| true
|
CC1CC2(CC2)CC2(C)CCCC12
|
S=C1NC2(CC2)CC2CC=CN12
| 194.303
| 56.3167
| 1.7753
| 1
| 1
| 27
| 15.27
|
CN=C1NN=C(S1)C1(C)NC1CO
|
CN=c1[nH]nc(C2(C)NC2CO)s1
| false
|
CCC1CCC(C2(C)CC2CC)C1
|
N=c1[nH]nc(C2CN2)s1
| 200.267
| 49.3132
| -0.819
| 5
| 3
| 25
| 83.21
|
O=CC=C(COC1=NSC=C1)C#N
|
N#CC(=CC=O)COc1ccsn1
| false
|
CCCC(CC)CCC1CCCC1
|
c1cnsc1
| 194.215
| 47.369
| 1.17078
| 5
| 0
| 19
| 62.98
|
CC1=C2SC(=N1)C(O)COCC#C2
|
Cc1nc2sc1C#CCOCC2O
| false
|
CC1CC2CC1CCCCCC2C
|
C1#Cc2cnc(s2)CCOC1
| 195.243
| 49.5078
| 0.86662
| 4
| 1
| 22
| 42.35
|
CN(C)C1=NC2=C(O1)SC=C2C=C
|
C=Cc1csc2oc(N(C)C)nc12
| false
|
CCC1CCC2CC(C(C)C)CC12
|
c1nc2ccsc2o1
| 194.259
| 56.304
| 2.5983
| 4
| 0
| 23
| 29.27
|
CN1C(=S)NC(=C)CN=C1OC=O
|
C=C1CN=C(OC=O)N(C)C(=S)N1
| false
|
CCCC1CCC(C)CC(C)C1C
|
C=C1CN=CNC(=S)N1
| 199.235
| 52.0877
| -0.151
| 4
| 1
| 22
| 53.93
|
OC1C2C=C(C#N)C1C(=C)S2(=O)=O
|
C=C1C2C(C#N)=CC(C2O)S1(=O)=O
| false
|
CCC1CC2C(C)C1C(C)C2(C)C
|
C=C1C2C=CC(C2)S1(=O)=O
| 197.215
| 45.0406
| -0.26222
| 4
| 1
| 20
| 78.16
|
NCC1CN1S(=O)(=O)C(=C)N=CN
|
C=C(N=CN)S(=O)(=O)N1CC1CN
| false
|
CCCC(C)C(C)(C)C1CC1CC
|
C1CN1
| 204.255
| 50.2876
| -1.5827
| 4
| 2
| 25
| 101.55
|
CNCC1=CC2=C(NC(=O)S2)N=N1
|
CNCc1cc2sc(=O)[nH]c2nn1
| false
|
CCCC1CCC2CC(C)CC2C1
|
O=c1[nH]c2nnccc2s1
| 196.235
| 50.7994
| 0.099
| 5
| 2
| 21
| 70.67
|
NC1=CC2=C(COC3CC3C2=O)S1
|
Nc1cc2c(s1)COC1CC1C2=O
| false
|
CC1CC2CCC3CC3C(C)C2C1
|
O=C1c2ccsc2COC2CC12
| 195.243
| 49.7459
| 1.4317
| 4
| 1
| 22
| 52.32
|
CC=C(C)C(=N)N(O)C1=CSC=C1
|
CC=C(C)C(=N)N(O)c1ccsc1
| false
|
CCC(C)C(C)C(C)C1CCCC1
|
c1ccsc1
| 196.275
| 55.7422
| 2.88717
| 3
| 2
| 25
| 47.32
|
C=CC1C=CN(C=N1)C(=S)NC=O
|
C=CC1C=CN(C(=S)NC=O)C=N1
| false
|
CCCC(C)C1CCC(CC)CC1
|
C1=CNC=NC1
| 195.247
| 55.2537
| 0.4295
| 3
| 1
| 22
| 44.7
|
CC1OC(CN)C=CC2=NSC=C12
|
CC1OC(CN)C=Cc2nscc21
| false
|
CCC1CCC2CCCC2C(C)C1
|
C1=Cc2nscc2COC1
| 196.275
| 53.4904
| 1.5748
| 4
| 1
| 25
| 48.14
|
O=S1(=O)CNN=CN(CCC#C)O1
|
C#CCCN1C=NNCS(=O)(=O)O1
| false
|
CCCCC1CCCCC(C)(C)C1
|
O=S1(=O)CNN=CNO1
| 203.223
| 46.6555
| -0.9229
| 6
| 1
| 22
| 71
|
CCNC(=O)C1=C(C=C)C(N)=CS1
|
C=Cc1c(N)csc1C(=O)NCC
| false
|
CCCC(C)C1CCC(C)C1CC
|
c1ccsc1
| 196.275
| 56.8296
| 1.723
| 3
| 2
| 25
| 55.12
|
ClC1=CN=NN=C1CCC1CCO1
|
Clc1cnnnc1CCC1CCO1
| false
|
CC1CCCCC1CCC1CCC1
|
c1cc(CCC2CCO2)nnn1
| 199.641
| 47.515
| 1.2465
| 4
| 0
| 23
| 47.9
|
CCC(N1OC(=O)SC1=O)C(C)=C
|
C=C(C)C(CC)n1oc(=O)sc1=O
| false
|
CCC(C(C)C)C1CC(C)CC1C
|
O=c1[nH]oc(=O)s1
| 201.247
| 51.257
| 1.3902
| 5
| 0
| 24
| 52.21
|
NC(CS(O)(=O)=O)C(CO)C(N)=N
|
N=C(N)C(CO)C(N)CS(=O)(=O)O
| false
|
CCC(C(C)C)C(C)CC(C)(C)C
| 211.243
| 46.8809
| -2.25403
| 5
| 5
| 26
| 150.49
|
|
COCC1(O)C2CN2C(=S)NC1=C
|
C=C1NC(=S)N2CC2C1(O)COC
| false
|
CCCC1(C)C(C)CC(C)C2CC21
|
C=C1CC2CN2C(=S)N1
| 200.263
| 52.1935
| -0.5501
| 3
| 2
| 25
| 44.5
|
CC=C1CC(O)C2CNC(=S)N2C1
|
CC=C1CC(O)C2CNC(=S)N2C1
| true
|
CCC1CC(C)C2CCC(C)C2C1
|
C=C1CCC2CNC(=S)N2C1
| 198.291
| 55.4755
| 0.256
| 2
| 2
| 27
| 35.5
|
CC1CC(O)C2CNS(=O)(=O)C1N2
|
CC1CC(O)C2CNS(=O)(=O)C1N2
| true
|
CC1CC(C)C2CC1CCC2(C)C
|
O=S1(=O)NCC2CCCC1N2
| 206.267
| 47.422
| -1.3956
| 4
| 3
| 27
| 78.43
|
CCNC1CN(C)N(C=N)S1(=O)=O
|
CCNC1CN(C)N(C=N)S1(=O)=O
| true
|
CCCC1CC(C)C(CC)C1(C)C
|
O=S1(=O)CCNN1
| 206.271
| 49.6372
| -0.97873
| 5
| 2
| 27
| 76.5
|
CC1C(O)C1N(C)CC1=NN=CS1
|
CC1C(O)C1N(C)Cc1nncs1
| false
|
CC(CC1CCCC1)C1C(C)C1C
|
c1nnc(CNC2CC2)s1
| 199.279
| 50.3348
| 0.3491
| 5
| 1
| 26
| 49.25
|
NC1=NC(OC2CC2)=C(Cl)C=C1O
|
Nc1nc(OC2CC2)c(Cl)cc1O
| false
|
CC1CC(C)C(CC2CC2)CC1C
|
c1ccc(OC2CC2)nc1
| 200.625
| 48.9742
| 1.564
| 4
| 2
| 22
| 68.37
|
CC1=C2OCC(CO)N=C2N(O)S1
|
CC1=C2OCC(CO)N=C2N(O)S1
| true
|
CCC1CCC2C(C)CC(C)C2C1
|
C1=C2OCCN=C2NS1
| 202.235
| 48.1773
| 0.3605
| 6
| 2
| 23
| 65.29
|
CN(C(=N)CC#C)C(=S)N1CCC1
|
C#CCC(=N)N(C)C(=S)N1CCC1
| false
|
CCCC(C)C(C)C(C)C1CCC1
|
C1CNC1
| 195.291
| 57.7277
| 0.90937
| 2
| 1
| 26
| 30.33
|
CC1=C(CNCC=O)C(=CS1)C#C
|
C#Cc1csc(C)c1CNCC=O
| false
|
CCCCCC1C(C)CCC1CC
|
c1ccsc1
| 193.271
| 54.7617
| 1.32632
| 3
| 1
| 24
| 29.1
|
CC12CC1CCCC(=C)NS2(=O)=O
|
C=C1CCCC2CC2(C)S(=O)(=O)N1
| false
|
CC1CCCC2CC2(C)C(C)(C)C1
|
C=C1CCCC2CC2S(=O)(=O)N1
| 201.291
| 51.5585
| 1.382
| 2
| 1
| 28
| 46.17
|
NCC1CC2CC3=C(N=NS3)C2C1
|
NCC1CC2Cc3snnc3C2C1
| false
|
CCC1CC2CC3CCCC3C2C1
|
C1CC2Cc3snnc3C2C1
| 195.291
| 51.6224
| 1.1627
| 4
| 1
| 26
| 51.8
|
CC1C=CC2OS(=O)(=O)C12CC#C
|
C#CCC12C(C)C=CC1OS2(=O)=O
| false
|
CCCC12C(C)CCC1CC2(C)C
|
O=S1(=O)OC2C=CCC21
| 198.243
| 48.2778
| 0.683
| 3
| 0
| 23
| 43.37
|
CC#CC1=CSN(OC(N)=N)C1=O
|
CC#Cc1csn(OC(=N)N)c1=O
| false
|
CCCC1CCC(CC(C)C)C1C
|
O=c1ccs[nH]1
| 197.219
| 49.6251
| -0.39673
| 5
| 2
| 20
| 81.1
|
NCC1NC2=CC(=O)SN2C2CC12
|
NCC1Nc2cc(=O)sn2C2CC12
| false
|
CCC1CC2CC(C)CC2C2CC12
|
O=c1cc2n(s1)C1CC1CN2
| 197.263
| 52.1881
| 0.2236
| 5
| 2
| 24
| 60.05
|
CC=CCCC1=NNS(=O)(=O)CC1
|
CC=CCCC1=NNS(=O)(=O)CC1
| true
|
CCCCCC1CCC(C)(C)CC1
|
O=S1(=O)CCC=NN1
| 202.279
| 53.0225
| 1.0218
| 3
| 1
| 27
| 58.53
|
CCC(C)N1C(=N)SC(NC)=C1N
|
CCC(C)n1c(N)c(NC)sc1=N
| false
|
CCC(C)C1C(C)CC(CC)C1C
|
N=c1[nH]ccs1
| 200.311
| 57.1248
| 1.62397
| 5
| 3
| 29
| 66.83
|
CNC(=S)NC1CC(C=C)C=C1C
|
C=CC1C=C(C)C(NC(=S)NC)C1
| false
|
CCC(C)CC1CC(CC)CC1C
|
C1=CCCC1
| 196.319
| 60.6424
| 1.6011
| 1
| 2
| 29
| 24.06
|
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