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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
ClC1=CN2CC3(CC3)N=C2NC1=O
|
O=C1NC2=NC3(CC3)CN2C=C1Cl
| false
|
CC1CC2CC3(CC3)CC2CC1C
|
O=C1C=CN2CC3(CC3)N=C2N1
| 197.625
| 48.1847
| 0.4006
| 3
| 1
| 21
| 44.7
|
CC1ON2C(=S)N(N)CC22C(O)C12
|
CC1ON2C(=S)N(N)CC23C(O)C13
| false
|
CC1CC23C(C)C2C(C)CC3C1C
|
S=C1NCC23CC2CON13
| 201.251
| 48.1052
| -1.1742
| 4
| 2
| 24
| 61.96
|
CC(C)N1CCN2C(CS2(=O)=O)C1
|
CC(C)N1CCN2C(C1)CS2(=O)=O
| false
|
CC(C)C1CCC2C(C1)CC2(C)C
|
O=S1(=O)CC2CNCCN21
| 204.295
| 50.9898
| -0.2756
| 3
| 0
| 29
| 40.62
|
CC1CC2C(CCOS2(=O)=O)C1N
|
CC1CC2C(CCOS2(=O)=O)C1N
| true
|
CC1CC2C(CCCC2(C)C)C1C
|
O=S1(=O)OCCC2CCCC21
| 205.279
| 48.5232
| 0.0884
| 4
| 1
| 28
| 69.39
|
CC(O)CNC1=C(Cl)C=NC(=N)N1
|
CC(O)CNc1[nH]c(=N)ncc1Cl
| false
|
CC(C)CCC1CC(C)CCC1C
|
N=c1nccc[nH]1
| 202.645
| 49.6229
| 0.33527
| 4
| 4
| 24
| 84.79
|
COCC1=CC2CC(C1)N2C(N)=S
|
COCC1=CC2CC(C1)N2C(N)=S
| true
|
CCCC1CC2CC(C1)C2C(C)C
|
C1=CC2CC(C1)N2
| 198.291
| 55.3934
| 0.6494
| 2
| 1
| 27
| 38.49
|
O=S1(=O)CC=COC=C2COC1O2
|
O=S1(=O)CC=COC=C2COC1O2
| true
|
CC1(C)CCCCCC2CCC1C2
|
O=S1(=O)CC=COC=C2COC1O2
| 204.203
| 42.9198
| 0.1169
| 5
| 0
| 21
| 61.83
|
CC(=C)C1ONS(=O)(=O)NN2CC12
|
C=C(C)C1ONS(=O)(=O)NN2CC12
| false
|
CC(C)C1CCC(C)(C)CC2CC21
|
O=S1(=O)NOCC2CN2N1
| 205.239
| 45.3722
| -1.1005
| 4
| 2
| 24
| 70.44
|
CCC1OC(CN)(C1C)S(O)(=O)=O
|
CCC1OC(CN)(S(=O)(=O)O)C1C
| false
|
CCC1CC(CC)(C(C)(C)C)C1C
|
C1COC1
| 209.267
| 47.662
| -0.0259
| 4
| 2
| 28
| 89.62
|
OCCCNCCCS(=O)(=O)C#C
|
C#CS(=O)(=O)CCCNCCCO
| false
|
CCCCCCCCC(C)(C)CC
| 205.279
| 51.8093
| -0.646
| 4
| 2
| 28
| 66.4
|
|
CCC#CC(C)OC1=C(O)C=NS1
|
CCC#CC(C)Oc1sncc1O
| false
|
CCCCC(C)CC1CCCC1C
|
c1cnsc1
| 197.259
| 51.9358
| 2.0294
| 4
| 1
| 24
| 42.35
|
CC12CNNS(=O)(=O)C(=NO)C1O2
|
CC12CNNS(=O)(=O)C(=NO)C1O2
| true
|
CCC1C2CC2(C)CCCC1(C)C
|
N=C1C2OC2CNNS1(=O)=O
| 207.211
| 42.5577
| -1.6308
| 6
| 3
| 22
| 103.32
|
NC(=S)NCC=CCNN=CCO
|
NC(=S)NCC=CCNN=CCO
| true
|
CCCCCCCCCCC(C)C
| 202.283
| 57.5086
| -1.0565
| 4
| 4
| 27
| 82.67
|
|
CCC1C2=CSN=C2C(=O)C11CC1
|
CCC1c2csnc2C(=O)C12CC2
| false
|
CCC1C2CCCC2C(C)C12CC2
|
O=C1c2nscc2CC12CC2
| 193.271
| 51.1435
| 2.6132
| 3
| 0
| 24
| 29.96
|
CC1C(N)CC1(CN)OS(N)(=O)=O
|
CC1C(N)CC1(CN)OS(N)(=O)=O
| true
|
CCC1(CC(C)(C)C)CC(C)C1C
|
C1CCC1
| 209.271
| 47.734
| -1.7289
| 5
| 3
| 28
| 121.43
|
COC=C(C)NC=NC1=CSC=C1
|
COC=C(C)NC=Nc1ccsc1
| false
|
CCCC(C)CCCC1CCCC1
|
c1ccsc1
| 196.275
| 56.3727
| 2.5052
| 3
| 1
| 25
| 33.62
|
NS(=O)(=O)OC12CC1OCC(=C)C2
|
C=C1COC2CC2(OS(N)(=O)=O)C1
| false
|
CC1CCC2CC2(CC(C)(C)C)C1
|
C=C1COC2CC2C1
| 205.235
| 45.0372
| -0.3059
| 4
| 1
| 24
| 78.62
|
CCC1=CC2CC(=O)S(=O)(=O)C2=C1
|
CCC1=CC2CC(=O)S(=O)(=O)C2=C1
| true
|
CCC1CC2CC(C)C(C)(C)C2C1
|
O=C1CC2C=CC=C2S1(=O)=O
| 198.243
| 48.4908
| 1.1816
| 3
| 0
| 23
| 51.21
|
CN1CC(CN)=CC2CCN2C1=S
|
CN1CC(CN)=CC2CCN2C1=S
| true
|
CCC1CC(C)C(C)C2CCC2C1
|
S=C1NCC=CC2CCN12
| 197.307
| 57.4764
| 0.1761
| 2
| 1
| 28
| 32.5
|
CC1=C(C#C)C(Cl)=CN1C=CC=C
|
C#Cc1c(Cl)cn(C=CC=C)c1C
| false
|
CCCCC1CC(C)C(CC)C1C
|
c1cc[nH]c1
| 191.661
| 57.641
| 3.08792
| 1
| 0
| 23
| 4.93
|
NC(=O)C(OCC1=NSN=C1)C#C
|
C#CC(OCc1cnsn1)C(N)=O
| false
|
CCC(CCC1CCCC1)C(C)C
|
c1cnsn1
| 197.219
| 46.5134
| -0.4582
| 5
| 1
| 20
| 78.1
|
CC12CC(=C)C3(CN=C1N3)S2(=O)=O
|
C=C1CC2(C)C3=NCC1(N3)S2(=O)=O
| false
|
CC1CC2(C)C3CCC1(C3)C2(C)C
|
C=C1CC2C3=NCC1(N3)S2(=O)=O
| 198.247
| 49.2505
| -0.1686
| 4
| 1
| 23
| 58.53
|
CC(C)NN=C1CNS(=O)(=O)C1=O
|
CC(C)NN=C1CNS(=O)(=O)C1=O
| true
|
CC(C)CCC1CCC(C)(C)C1C
|
N=C1CNS(=O)(=O)C1=O
| 205.239
| 47.6362
| -1.2
| 5
| 2
| 24
| 87.63
|
CC=CCC1=C(C=C)C(NN)=NS1
|
C=Cc1c(NN)nsc1CC=CC
| false
|
CCCCC1CCC(CC)C1CC
|
c1cnsc1
| 195.291
| 58.5331
| 2.1903
| 4
| 2
| 26
| 50.94
|
NN=C1NC2=C(O1)C=CC(O)=C2Cl
|
NN=c1[nH]c2c(Cl)c(O)ccc2o1
| false
|
CCC1CC2CCC(C)C(C)C2C1
|
N=c1[nH]c2ccccc2o1
| 199.597
| 46.9899
| 0.8943
| 4
| 3
| 19
| 87.54
|
O=S1(=O)NC2C3COC4C(N1)C4C23
|
O=S1(=O)NC2C3COC4C(N1)C4C32
| false
|
CC1(C)CC2C3CCC4C(C1)C4C32
|
O=S1(=O)NC2C3COC4C(N1)C4C32
| 202.235
| 42.9772
| -1.5642
| 3
| 2
| 23
| 67.43
|
NC=CS(=O)(=O)C1=C(N)C2CC2O1
|
NC=CS(=O)(=O)C1=C(N)C2CC2O1
| true
|
CCCC(C)(C)C1CC2CC2C1C
|
C1=CC2CC2O1
| 202.235
| 46.4406
| -0.6224
| 5
| 2
| 23
| 95.41
|
CC(C=NNCC#N)C1=NC=CS1
|
CC(C=NNCC#N)c1nccs1
| false
|
CCCCCCC(C)C1CCCC1
|
c1cscn1
| 194.263
| 52.6367
| 1.34558
| 5
| 1
| 23
| 61.07
|
O=S1(=O)OC2C3OCC4C1CN4C23
|
O=S1(=O)OC2C3OCC4C1CN4C32
| false
|
CC1(C)CC2C3CCC4C(CC41)C32
|
O=S1(=O)OC2C3OCC4C1CN4C32
| 203.219
| 41.6028
| -1.4512
| 5
| 0
| 22
| 55.84
|
O=S1(=O)OC2CC3CC4C(O3)C1C24
|
O=S1(=O)OC2CC3CC4C(O3)C1C24
| true
|
CC1(C)CC2CC3CC4C(C3)C1C24
|
O=S1(=O)OC2CC3CC4C(O3)C1C24
| 202.231
| 42.4558
| -0.1092
| 4
| 0
| 23
| 52.6
|
NCCN1CC1C1=NC=C(S1)C=C
|
C=Cc1cnc(C2CN2CCN)s1
| false
|
CCCC1CC1C1CCC(CC)C1
|
c1csc(C2CN2)n1
| 195.291
| 55.5734
| 1.1015
| 4
| 1
| 26
| 41.92
|
C=NN1C2C1(CNCS2(=O)=O)C=O
|
C=NN1C2C1(C=O)CNCS2(=O)=O
| false
|
CCC1C2C(C)(C)CCCC12CC
|
O=S1(=O)CNCC2NC21
| 203.223
| 45.7605
| -1.8431
| 6
| 1
| 22
| 78.61
|
CNCCC(C#C)C1=CSC(=O)N1
|
C#CC(CCNC)c1csc(=O)[nH]1
| false
|
CCCCC(CC)C1CCC(C)C1
|
O=c1[nH]ccs1
| 196.275
| 55.0574
| 0.7627
| 3
| 2
| 25
| 44.89
|
CCC(CS(C)(=O)=O)C1CC(C)N1
|
CCC(CS(C)(=O)=O)C1CC(C)N1
| true
|
CCC(CC(C)(C)C)C1CC(C)C1
|
C1CNC1
| 205.323
| 54.4945
| 0.8076
| 3
| 1
| 32
| 46.17
|
NC1=C(CCCO)SC(=N)N1C=C
|
C=Cn1c(N)c(CCCO)sc1=N
| false
|
CCCCC1CC(C)C(CC)C1C
|
N=c1[nH]ccs1
| 199.279
| 54.3699
| 0.63667
| 5
| 3
| 26
| 75.03
|
CCN1C(=S)NC23C=CCC12C3C
|
CCN1C(=S)NC23C=CCC12C3C
| true
|
CCC1C(C)CC23CCCC12C3C
|
S=C1NC23C=CCC2(C3)N1
| 194.303
| 56.4967
| 1.2836
| 1
| 1
| 27
| 15.27
|
C=C1CS(=O)(=O)CNNC=C1C=N
|
C=C1CS(=O)(=O)CNNC=C1C=N
| true
|
CCC1CCCCC(C)(C)CC1C
|
C=C1C=CNNCS(=O)(=O)C1
| 201.251
| 50.9319
| -0.44383
| 5
| 3
| 24
| 82.05
|
CC(=N)N1C2CNC=CS(=O)(=O)C12
|
CC(=N)N1C2CNC=CS(=O)(=O)C21
| false
|
CC(C)C1C2CCCCC(C)(C)C21
|
O=S1(=O)C=CNCC2NC21
| 201.251
| 48.8782
| -0.51693
| 4
| 2
| 24
| 73.03
|
OC1CC1C1=NC=CC(Cl)=C1C#C
|
C#Cc1c(Cl)ccnc1C1CC1O
| false
|
CCC1C(C)CCCC1C1CC1C
|
c1ccc(C2CC2)nc1
| 193.633
| 50.5468
| 1.5645
| 2
| 1
| 21
| 33.12
|
CC1C(CCN)NC(=S)N(C)C1=N
|
CC1C(=N)N(C)C(=S)NC1CCN
| false
|
CCCC1CC(C)C(C)C(C)C1C
|
N=C1CCNC(=S)N1
| 200.311
| 57.8468
| 0.13707
| 3
| 3
| 29
| 65.14
|
COC1C2C=CC3=CSC(C)=C3C12
|
COC1C2C=Cc3csc(C)c3C21
| false
|
CCC1C2CCC3CCC(C)C3C12
|
C1=CC2CC2c2cscc21
| 192.283
| 55.118
| 2.81172
| 2
| 0
| 25
| 9.23
|
CN(N)S(=O)(=O)CCOC=CC=C
|
C=CC=COCCS(=O)(=O)N(C)N
| false
|
CCCCCCCC(C)(C)C(C)C
| 206.267
| 51.0262
| -0.162
| 4
| 1
| 27
| 72.63
|
|
O=CN=CN1CC2NC(=S)NC2C1
|
O=CN=CN1CC2NC(=S)NC2C1
| true
|
CCCCC1CC2CC(C)CC2C1
|
S=C1NC2CNCC2N1
| 198.251
| 52.5744
| -1.2984
| 2
| 2
| 23
| 56.73
|
CCNC1(C)CNS(=O)(=O)C2CC12
|
CCNC1(C)CNS(=O)(=O)C2CC21
| false
|
CCCC1(C)CCC(C)(C)C2CC21
|
O=S1(=O)NCCC2CC21
| 204.295
| 50.8992
| -0.3239
| 3
| 2
| 29
| 58.2
|
CCC1=NSC(OC2=CSN=C2)=N1
|
CCc1nsc(Oc2cnsc2)n1
| false
|
CCC1CCC(CC2CCCC2)C1
|
c1nsc(Oc2cnsc2)n1
| 213.287
| 51.475
| 2.3493
| 6
| 0
| 20
| 47.9
|
CC1NC1(C=O)S(=O)(=O)C(=C)C=C
|
C=CC(=C)S(=O)(=O)C1(C=O)NC1C
| false
|
CCC(C)C(C)(C)C1(CC)CC1C
|
C1CN1
| 201.247
| 49.6495
| -0.0122
| 4
| 1
| 24
| 73.15
|
NC1COC(=O)NC11CNS1(=O)=O
|
NC1COC(=O)NC12CNS2(=O)=O
| false
|
CC1CCC(C)C2(CCC2(C)C)C1
|
O=C1NC2(CCO1)CNS2(=O)=O
| 207.211
| 42.1126
| -2.3172
| 5
| 3
| 22
| 110.52
|
OC=C1CCC2=C(C(=O)SN2)C1=C
|
C=C1C(=CO)CCc2[nH]sc(=O)c21
| false
|
CCC1CCC2CCC(C)C2C1C
|
C=C1CCc2[nH]sc(=O)c2C1=C
| 195.243
| 53.0065
| 1.8377
| 3
| 2
| 22
| 53.09
|
CCN1N=C2NC(C)C2=C(Cl)C1=N
|
CCn1nc2c(c(Cl)c1=N)C(C)N2
| false
|
CCC1CC2CC(C)C2C(C)C1C
|
N=c1cc2c(n[nH]1)NC2
| 198.657
| 50.8034
| 1.52237
| 4
| 2
| 24
| 53.7
|
COC1=C2COC=CCN2C(=O)S1
|
COc1sc(=O)n2c1COC=CC2
| false
|
CCC1CC(C)C2CCCCCC12
|
O=c1scc2n1CC=COC2
| 199.231
| 49.06
| 0.9623
| 5
| 0
| 22
| 40.46
|
CC(CC=C)C(=O)C1=CSC(N)=N1
|
C=CCC(C)C(=O)c1csc(N)n1
| false
|
CCCC(C)C(C)C1CCC(C)C1
|
c1cscn1
| 196.275
| 54.8349
| 2.1202
| 4
| 1
| 25
| 55.98
|
CC(N)C1=C(CCOS1(=O)=O)C#C
|
C#CC1=C(C(C)N)S(=O)(=O)OCC1
| false
|
CCC1CCCC(C)(C)C1C(C)C
|
O=S1(=O)C=CCCO1
| 201.247
| 48.9972
| -0.029
| 4
| 1
| 24
| 69.39
|
NC(=O)NC(=C)C1=CSC(=N1)C#C
|
C#Cc1nc(C(=C)NC(N)=O)cs1
| false
|
CCC1CCC(C(C)CC(C)C)C1
|
c1cscn1
| 193.231
| 51.8021
| 0.7634
| 3
| 2
| 20
| 68.01
|
OCCS(=O)(=O)NC1=CC(=C)OC1
|
C=C1C=C(NS(=O)(=O)CCO)CO1
| false
|
CCCC(C)(C)CC1CCC(C)C1
|
C=C1C=CCO1
| 205.235
| 47.1833
| -0.6741
| 4
| 2
| 24
| 75.63
|
COS(=O)(=O)NOCCC(C)(C)C
|
COS(=O)(=O)NOCCC(C)(C)C
| true
|
CCC(C)(C)CCCCC(C)(C)C
| 211.283
| 49.0885
| 0.835
| 4
| 1
| 30
| 64.63
|
|
OCCCC1CN1C(=S)NOC=O
|
O=CONC(=S)N1CC1CCCO
| false
|
CCCCC(C)C1CC1CCCC
|
C1CN1
| 204.251
| 49.6965
| -0.5944
| 4
| 2
| 25
| 61.57
|
NC=NC1=NC2=C(C(N)=CS2)C1=O
|
NC=NC1=Nc2scc(N)c2C1=O
| false
|
CCCC1CC2CCC(C)C2C1C
|
O=C1C=Nc2sccc21
| 194.219
| 52.8363
| 0.5436
| 5
| 2
| 19
| 93.83
|
CC(=O)C1=NSC=C1N=C(N)CO
|
CC(=O)c1nscc1N=C(N)CO
| false
|
CCC(C)CC1CCCC1C(C)C
|
c1cnsc1
| 199.235
| 50.4867
| 0.3267
| 5
| 2
| 22
| 88.57
|
CC1N2C=C(Cl)C=C2C1(O)C=NN
|
CC1n2cc(Cl)cc2C1(O)C=NN
| false
|
CCCC1(C)C(C)C2CC(C)CC21
|
c1cc2n(c1)CC2
| 199.641
| 50.7292
| 0.8482
| 4
| 2
| 23
| 63.54
|
ClC1=C(CC#C)C(=O)C=NOC1=O
|
C#CCc1c(Cl)c(=O)oncc1=O
| false
|
CCCC1C(C)CCCC(C)C1C
|
O=c1ccc(=O)onc1
| 197.577
| 46.59
| 0.2241
| 4
| 0
| 17
| 60.17
|
CC=CC=C(C#CC)C1=NN=CS1
|
CC#CC(=CC=CC)c1nncs1
| false
|
CCCCC(CCC)C1CCCC1
|
c1nncs1
| 190.271
| 56.15
| 2.5209
| 3
| 0
| 23
| 25.78
|
COC1=NC(OC2=NC=CS2)=CS1
|
COc1nc(Oc2nccs2)cs1
| false
|
CCC1CCC(CC2CCCC2)C1
|
c1csc(Oc2cscn2)n1
| 214.271
| 50.854
| 2.4005
| 6
| 0
| 19
| 44.24
|
OC1CC2=C(OC1C1CC1)C=CS2
|
OC1Cc2sccc2OC1C1CC1
| false
|
CC1CC2CCCC2CC1C1CC1
|
c1cc2c(s1)CCC(C1CC1)O2
| 196.271
| 51.1698
| 1.8225
| 3
| 1
| 25
| 29.46
|
CC=C(C#N)C1=C(Cl)C=CN=C1N
|
CC=C(C#N)c1c(Cl)ccnc1N
| false
|
CCC(CC)C1C(C)CCCC1C
|
c1ccncc1
| 193.637
| 52.9234
| 2.24408
| 3
| 1
| 21
| 62.7
|
CC1=C2C=COCC=C2S(=O)(=O)N1
|
CC1=C2C=COCC=C2S(=O)(=O)N1
| true
|
CC1CC(C)(C)C2CCCCCC12
|
O=S1(=O)NC=C2C=COCC=C21
| 199.231
| 47.9305
| 0.6212
| 3
| 1
| 22
| 55.4
|
CC1C(CC=O)S(=O)(=O)C1(C)C#C
|
C#CC1(C)C(C)C(CC=O)S1(=O)=O
| false
|
CCCC1C(C)C(C)(CC)C1(C)C
|
O=S1(=O)CCC1
| 200.259
| 49.7908
| 0.4004
| 3
| 0
| 25
| 51.21
|
ON=C1NC(C=O)C2=C(Cl)C=CN12
|
O=CC1NC(=NO)n2ccc(Cl)c21
| false
|
CCC1CC(CC)C2C(C)CCC12
|
N=C1NCc2cccn21
| 199.597
| 46.0022
| 0.578
| 4
| 2
| 19
| 66.62
|
CC=CCC(CO)CS(=O)(=O)C=C
|
C=CS(=O)(=O)CC(CO)CC=CC
| false
|
CCCCC(CC)CC(C)(C)CC
| 204.291
| 53.9906
| 1.1194
| 3
| 1
| 29
| 54.37
|
|
CCC(O)CN(C(C)C#C)C(N)=S
|
C#CC(C)N(CC(O)CC)C(N)=S
| false
|
CCC(C)CC(C(C)C)C(C)CC
| 200.307
| 58.0842
| 0.3246
| 2
| 2
| 29
| 49.49
|
|
CC12CC(=O)CC(C)(C1)NC(=S)N2
|
CC12CC(=O)CC(C)(C1)NC(=S)N2
| true
|
CC1CC2(C)CC(C)CC(C)(C1)C2
|
O=C1CC2CC(C1)NC(=S)N2
| 198.291
| 54.5374
| 0.7345
| 2
| 2
| 27
| 41.13
|
CC(CNC(N)=S)C(C)S(O)(=O)=O
|
CC(CNC(N)=S)C(C)S(=O)(=O)O
| false
|
CC(C)CCC(C)C(C)C(C)(C)C
| 226.323
| 54.9627
| -0.268
| 3
| 3
| 27
| 92.42
|
|
CCC1(C)N(CS1(=O)=O)C(=S)NC
|
CCC1(C)N(C(=S)NC)CS1(=O)=O
| false
|
CCC(C)C1CC(C)(C)C1(C)CC
|
O=S1(=O)CNC1
| 222.335
| 55.9795
| 0.3048
| 3
| 1
| 27
| 49.41
|
C1NCC(CON=C1)C1=CN=CS1
|
C1=NOCC(c2cncs2)CNC1
| false
|
C1CCCC(C2CCCC2)CCC1
|
C1=NOCC(c2cncs2)CNC1
| 197.263
| 52.1687
| 0.8323
| 5
| 1
| 24
| 46.51
|
CCC1CCC2=NSN=C2C=NO1
|
CCC1CCc2nsnc2C=NO1
| false
|
CCC1CCCC2CCCC2CC1
|
C1=NOCCCc2nsnc21
| 197.263
| 50.988
| 1.6134
| 5
| 0
| 24
| 47.37
|
OC(C=O)C1=CNC2=C1SC(=N)N2
|
N=c1[nH]c2[nH]cc(C(O)C=O)c2s1
| false
|
CCC(C)C1CCC2CC(C)CC21
|
N=c1[nH]c2[nH]ccc2s1
| 197.219
| 47.4049
| 0.26927
| 4
| 4
| 20
| 92.73
|
CC1=CC(=CS1)C1=CC(=CN1)N=N
|
Cc1cc(-c2cc(N=N)c[nH]2)cs1
| false
|
CCC1CCC(C2CCC(C)C2)C1
|
c1c[nH]c(-c2ccsc2)c1
| 191.259
| 53.6504
| 3.71409
| 3
| 2
| 22
| 52
|
CN=CNC1CN(C)S(=O)(=O)C1O
|
CN=CNC1CN(C)S(=O)(=O)C1O
| true
|
CCCCC1CC(C)C(C)(C)C1C
|
O=S1(=O)CCCN1
| 207.255
| 48.8963
| -1.8037
| 4
| 2
| 26
| 82
|
CN(NCC=C)C(=S)NCC(N)=O
|
C=CCNN(C)C(=S)NCC(N)=O
| false
|
CCCCC(C)C(C)CCC(C)C
| 202.283
| 55.7578
| -1.0314
| 3
| 3
| 27
| 70.39
|
|
NCC(=C)N1N=C(CNC1=S)C#C
|
C#CC1=NN(C(=C)CN)C(=S)NC1
| false
|
CCC1CCC(C)C(C(C)CC)C1
|
S=C1NCC=NN1
| 194.263
| 56.9021
| -0.3619
| 3
| 2
| 23
| 53.65
|
CC1CC(O)S(=O)(=O)CN2CC1C2
|
CC1CC(O)S(=O)(=O)CN2CC1C2
| true
|
CC1CC(C)C(C)(C)CC2CC1C2
|
O=S1(=O)CCCC2CN(C2)C1
| 205.279
| 48.6376
| -0.3513
| 4
| 1
| 28
| 57.61
|
OCC1(O)CN2C1=NC1=C2SC=N1
|
OCC1(O)Cn2c1nc1ncsc12
| false
|
CCC1(C)CC2C3CCCC3CC21
|
c1nc2nc3n(c2s1)CC3
| 197.219
| 46.3876
| -0.3137
| 6
| 2
| 20
| 71.17
|
CCC12CC1N=CN(O2)S(C)(=O)=O
|
CCC12CC1N=CN(S(C)(=O)=O)O2
| false
|
CCC12CC(C(C)(C)C)CCC1C2
|
C1=NC2CC2ON1
| 204.251
| 47.6868
| 0.1426
| 4
| 0
| 25
| 58.97
|
NC1CC2CC1(CO2)NS(N)(=O)=O
|
NC1CC2CC1(NS(N)(=O)=O)CO2
| false
|
CC1CC2CCC1(CC(C)(C)C)C2
|
C1CC2CC1CO2
| 207.255
| 45.9233
| -1.9618
| 4
| 3
| 26
| 107.44
|
CON=C(NC1=NSC=C1)C=CN
|
CON=C(C=CN)Nc1ccsn1
| false
|
CCCC(CCC)CC1CCCC1
|
c1cnsc1
| 198.251
| 53.5081
| 0.9873
| 5
| 2
| 23
| 72.53
|
NNC(=O)C1=CC(=N)N(CC=C)S1
|
C=CCn1sc(C(=O)NN)cc1=N
| false
|
CCCC1CC(C(C)CC)CC1C
|
N=c1ccs[nH]1
| 198.251
| 50.0143
| -0.18143
| 5
| 3
| 23
| 83.9
|
CC12CC(OS1(=O)=O)C(=O)C=CO2
|
CC12CC(OS1(=O)=O)C(=O)C=CO2
| true
|
CC1CCCC2(C)CC1CC2(C)C
|
O=C1C=COC2CC1OS2(=O)=O
| 204.203
| 42.0468
| -0.0657
| 5
| 0
| 21
| 69.67
|
COC(C)=C1COC=C1NC(N)=S
|
COC(C)=C1COC=C1NC(N)=S
| true
|
CCC(C)C1CCCC1CC(C)C
|
C=C1C=COC1
| 200.263
| 53.6651
| 0.6116
| 3
| 2
| 25
| 56.51
|
CCC12C3CCC1C3CN2C(N)=S
|
CCC12C3CCC1C3CN2C(N)=S
| true
|
CCC12C(C(C)C)CC3C1CCC32
|
C1NC2C3CCC2C13
| 196.319
| 56.2174
| 1.3504
| 1
| 1
| 29
| 29.26
|
CCOC(=CC1CO1)S(=O)(=O)C=C
|
C=CS(=O)(=O)C(=CC1CO1)OCC
| false
|
CCCC(CC1CC1)C(C)(C)CC
|
C1CO1
| 204.247
| 48.5658
| 0.8214
| 4
| 0
| 25
| 55.9
|
CCC12C(O)C1N(C=N)C(=S)N2N
|
CCC12C(O)C1N(C=N)C(=S)N2N
| true
|
CCC1C(C)C(C)C2(CC)C(C)C12
|
S=C1NC2CC2N1
| 200.267
| 52.0639
| -0.73843
| 4
| 3
| 25
| 76.58
|
NCC1=C2NC=C(C3CO3)C2=CS1
|
NCc1scc2c(C3CO3)c[nH]c12
| false
|
CCC1CCC2C1CCC2C1CC1
|
c1[nH]c2cscc2c1C1CO1
| 194.259
| 52.7601
| 1.7594
| 3
| 2
| 23
| 54.34
|
CC1N(C)C2(CC2O)C(O)S1(=O)=O
|
CC1N(C)C2(CC2O)C(O)S1(=O)=O
| true
|
CC1C(C)C2(CC2C)C(C)C1(C)C
|
O=S1(=O)CNC2(CC2)C1
| 207.251
| 45.5064
| -1.4856
| 5
| 2
| 26
| 77.84
|
NC1CC(=C)OC1C1=C(O)C=NS1
|
C=C1CC(N)C(c2sncc2O)O1
| false
|
CC1CC(C)C(C2CCCC2C)C1
|
C=C1CCC(c2ccns2)O1
| 198.247
| 49.3372
| 1.1511
| 5
| 2
| 23
| 68.37
|
C=CC(CC=O)=NN=C1SNN=C1
|
C=CC(CC=O)=NN=c1cn[nH]s1
| false
|
CCCC(CC)CCC1CCCC1
|
N=c1cn[nH]s1
| 196.235
| 50.3407
| 0.5029
| 5
| 1
| 21
| 70.47
|
CCOC=CC#CC1=CSC=C1N
|
CCOC=CC#Cc1cscc1N
| false
|
CCCCCCCC1CCCC1C
|
c1ccsc1
| 193.271
| 56.3754
| 2.232
| 3
| 1
| 24
| 35.25
|
CC(=O)N1C(=O)C(Cl)=CC(C)=C1N
|
CC(=O)n1c(N)c(C)cc(Cl)c1=O
| false
|
CC(C)C1C(C)C(C)CC(C)C1C
|
O=c1cccc[nH]1
| 200.625
| 51.1619
| 1.05242
| 4
| 1
| 22
| 65.09
|
CNS(=O)(=O)C(C#N)C1CCC1C
|
CNS(=O)(=O)C(C#N)C1CCC1C
| true
|
CCC(C1CCC1C)C(C)(C)CC
|
C1CCC1
| 202.279
| 49.2685
| 0.47388
| 3
| 1
| 27
| 69.96
|
CCC1=NN(C=CCNC)C(=O)S1
|
CCc1nn(C=CCNC)c(=O)s1
| false
|
CCCCCC1CC(CC)CC1C
|
O=c1[nH]ncs1
| 199.279
| 55.0087
| 0.5573
| 5
| 1
| 26
| 46.92
|
CC1=CC(=CN1)N=C1NC=C(N)S1
|
Cc1cc(N=c2[nH]cc(N)s2)c[nH]1
| false
|
CC1CCC(CC2CCC(C)C2)C1
|
c1cc(N=c2[nH]ccs2)c[nH]1
| 194.263
| 53.8348
| 1.52732
| 3
| 3
| 23
| 69.96
|
C=CC1OCC2=C1N1N=CSC1=C2
|
C=CC1OCc2cc3scnn3c21
| false
|
CCC1CCC2CC3CCCC3C12
|
c1nn2c3c(cc2s1)COC3
| 192.243
| 50.796
| 2.1531
| 4
| 0
| 21
| 26.53
|
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