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=NNC(C#C)S(=O)(=O)C(=C)C#N
|
C#CC(NN=C)S(=O)(=O)C(=C)C#N
| false
|
CCCC(CC)C(C)(C)C(C)CC
| 197.219
| 48.9785
| -0.39702
| 5
| 1
| 20
| 82.32
|
|
OC1CCC1CC=CS(=O)(=O)C=C
|
C=CS(=O)(=O)C=CCC1CCC1O
| false
|
CCC(C)(C)CCCC1CCC1C
|
C1CCC1
| 202.275
| 51.6046
| 1.2194
| 3
| 1
| 27
| 54.37
|
ClC1=COC(=C1)N1C(=N)COC1=O
|
N=C1COC(=O)N1c1cc(Cl)co1
| false
|
CC1CCC(C2C(C)CCC2C)C1
|
N=C1COC(=O)N1c1ccco1
| 200.581
| 45.2717
| 1.86687
| 4
| 1
| 18
| 66.53
|
CC1C=CS(=O)(=O)N(C(C)=C)C1=C
|
C=C(C)N1C(=C)C(C)C=CS1(=O)=O
| false
|
CC(C)C1C(C)C(C)CCC1(C)C
|
C=C1CC=CS(=O)(=O)N1
| 199.275
| 53.0168
| 1.8289
| 2
| 0
| 26
| 37.38
|
CCOCC1N=CN(O)CS1(=O)=O
|
CCOCC1N=CN(O)CS1(=O)=O
| true
|
CCCCC1CCC(C)CC1(C)C
|
O=S1(=O)CN=CNC1
| 208.239
| 46.1853
| -0.5456
| 6
| 1
| 25
| 79.2
|
NC1=NN=C(CC(CCO)C#C)S1
|
C#CC(CCO)Cc1nnc(N)s1
| false
|
CCCC(CC)CC1CCC(C)C1
|
c1nncs1
| 197.263
| 52.0512
| 0.2946
| 5
| 2
| 24
| 72.03
|
CCC1(CCC1)OCC1=CSC=C1
|
CCC1(OCc2ccsc2)CCC1
| false
|
CCC1(CCC2CCCC2)CCC1
|
c1cc(COC2CCC2)cs1
| 196.315
| 55.981
| 3.5974
| 2
| 0
| 29
| 9.23
|
OCC(O)C1=NC=C(Cl)C(=O)N=C1
|
O=c1ncc(C(O)CO)ncc1Cl
| false
|
CCC(C)C1CCC(C)C(C)CC1
|
O=c1ccnccn1
| 202.597
| 45.3576
| -0.4841
| 5
| 2
| 20
| 83.31
|
C=C1CS(=O)(=O)N=C2C=CN=NN12
|
C=C1CS(=O)(=O)N=C2C=CN=NN12
| true
|
CC1CC(C)(C)CC2CCCCC12
|
C=C1CS(=O)(=O)N=C2C=CN=NN12
| 198.207
| 46.1968
| 0.4385
| 5
| 0
| 19
| 74.46
|
COC1C(=O)NC(=S)NCC1(C)C
|
COC1C(=O)NC(=S)NCC1(C)C
| true
|
CCC1C(C)CC(C)CCC1(C)C
|
O=C1CCCNC(=S)N1
| 202.279
| 53.3214
| 0.0319
| 3
| 2
| 27
| 50.36
|
CS(=O)(=O)NC1=NC2=C(CCO2)C1
|
CS(=O)(=O)NC1=NC2=C(CCO2)C1
| true
|
CC(C)(C)CC1CC2CCCC2C1
|
C1=NC2=C(C1)CCO2
| 202.235
| 47.6265
| -0.0303
| 4
| 1
| 23
| 67.76
|
CCC1CC(C1)C=CS(=O)(=O)NC
|
CCC1CC(C=CS(=O)(=O)NC)C1
| false
|
CCC1CC(CCC(C)(C)CC)C1
|
C1CCC1
| 203.307
| 53.6245
| 1.4855
| 2
| 1
| 30
| 46.17
|
O=S(=O)(COCC#N)C1=NNCC1
|
N#CCOCS(=O)(=O)C1=NNCC1
| false
|
CCCCCC(C)(C)C1CCCC1
|
C1=NNCC1
| 203.223
| 45.4065
| -0.79432
| 6
| 1
| 22
| 91.55
|
O=S(=O)(C(OC1CC1)C#C)C1CO1
|
C#CC(OC1CC1)S(=O)(=O)C1CO1
| false
|
CCC(CC1CC1)C(C)(C)C1CC1
|
O=S(=O)(COC1CC1)C1CO1
| 202.231
| 45.3878
| -0.1042
| 4
| 0
| 23
| 55.9
|
O=C1OC2CC1NNS(=O)(=O)NC2
|
O=C1OC2CNS(=O)(=O)NNC1C2
| false
|
CC1CC2CCC(C)(C)CCC1C2
|
O=C1OC2CNS(=O)(=O)NNC1C2
| 207.211
| 41.4789
| -2.3873
| 5
| 3
| 22
| 96.53
|
OCC1CNC=CS(=O)(=O)C=CC1
|
O=S1(=O)C=CCC(CO)CNC=C1
| false
|
CCC1CCCCC(C)(C)CCC1
|
O=S1(=O)C=CCCCNC=C1
| 203.263
| 50.3953
| -0.0121
| 4
| 2
| 26
| 66.4
|
CC(C)C(=O)C1=CC2=C(C1)C=CS2
|
CC(C)C(=O)C1=Cc2sccc2C1
| false
|
CC(C)C(C)C1CC2CCCC2C1
|
C1=Cc2sccc2C1
| 192.283
| 55.845
| 2.9127
| 2
| 0
| 25
| 17.07
|
OC1C(C2=NOC=C12)C1=CN=CS1
|
OC1c2conc2C1c1cncs1
| false
|
CC1C2CCCC2C1C1CCCC1
|
c1ncc(C2Cc3conc32)s1
| 194.215
| 45.4198
| 1.31
| 5
| 1
| 19
| 59.15
|
C=CC1=CC(SN1C=N)=NOC=O
|
C=Cc1cc(=NOC=O)sn1C=N
| false
|
CCCCC1CC(CC)C(CC)C1
|
N=c1cc[nH]s1
| 197.219
| 49.2937
| 0.63647
| 6
| 1
| 20
| 67.44
|
NC(=O)NCC1=NSC2=C1COC2
|
NC(=O)NCc1nsc2c1COC2
| false
|
CC(C)CCC1CCC2CCCC21
|
c1nsc2c1COC2
| 199.235
| 47.0301
| 0.3416
| 4
| 2
| 22
| 77.24
|
NS(=O)(=O)C(CC1CO1)C(=C)C#C
|
C#CC(=C)C(CC1CO1)S(N)(=O)=O
| false
|
CCC(C)C(CC1CC1)C(C)(C)C
|
C1CO1
| 201.247
| 49.2252
| -0.3782
| 3
| 1
| 24
| 72.69
|
CS(=O)(=O)C1CC2OC(C1)C1OC21
|
CS(=O)(=O)C1CC2OC(C1)C1OC21
| true
|
CC(C)(C)C1CC2CC(C1)C1CC21
|
C1CC2OC(C1)C1OC21
| 204.247
| 45.1878
| -0.2718
| 4
| 0
| 25
| 55.9
|
CON(C)C(=NN)C1=C(Cl)C=CS1
|
CON(C)C(=NN)c1sccc1Cl
| false
|
CCC(C)C(CC)C1CCCC1C
|
c1ccsc1
| 219.697
| 54.8254
| 1.515
| 4
| 1
| 23
| 50.85
|
OC12C(=O)CN=C1N=CNS2(=O)=O
|
O=C1CN=C2N=CNS(=O)(=O)C12O
| false
|
CC1CCC2CCCC(C)(C)C12C
|
O=C1CN=C2N=CNS(=O)(=O)C12
| 203.179
| 42.8063
| -2.3825
| 6
| 2
| 18
| 108.19
|
CC1=CC(C=CS(C)(=O)=O)=C(C)N1
|
Cc1cc(C=CS(C)(=O)=O)c(C)[nH]1
| false
|
CC1CC(C)C(CCC(C)(C)C)C1
|
c1cc[nH]c1
| 199.275
| 54.1445
| 1.64684
| 2
| 1
| 26
| 49.93
|
CNC1C2C=CC(C)N(C12)C(N)=S
|
CNC1C2C=CC(C)N(C(N)=S)C21
| false
|
CCC1C2CCC(C)C(C(C)C)C12
|
C1=CC2CC2NC1
| 197.307
| 57.3521
| 0.0767
| 2
| 2
| 28
| 41.29
|
CCC1=C(C)C(=NN)C(Cl)=C(O)N1
|
CCc1[nH]c(O)c(Cl)c(=NN)c1C
| false
|
CCC1CC(C)C(C)C(CC)C1C
|
N=c1cc[nH]cc1
| 201.657
| 51.3329
| 1.01892
| 3
| 3
| 25
| 74.4
|
CC1CCCN=C2N(O)SC=C2C1
|
CC1CCCN=C2C(=CSN2O)C1
| false
|
CC1CCCCC2C(C)CCC2C1
|
C1=C2CCCCCN=C2NS1
| 198.291
| 54.6165
| 2.4418
| 4
| 1
| 27
| 35.83
|
CC(=C)C1(N)CC1C1=NSN=C1C
|
C=C(C)C1(N)CC1c1nsnc1C
| false
|
CC1CCCC1C1CC1(C)C(C)C
|
c1nsnc1C1CC1
| 195.291
| 53.7364
| 1.60742
| 4
| 1
| 26
| 51.8
|
CC(C)(CN)C1C2CNC(=S)NN12
|
CC(C)(CN)C1C2CNC(=S)NN21
| false
|
CCC(C)(C)C1C2CCC(C)CC21
|
S=C1NCC2CN2N1
| 200.311
| 55.9868
| -0.5832
| 3
| 3
| 29
| 53.09
|
CC(=C)C1(C)CNC2=C1C(O)=CS2
|
C=C(C)C1(C)CNc2scc(O)c21
| false
|
CC1CCC2CCC(C)(C(C)C)C12
|
c1cc2c(s1)NCC2
| 195.287
| 56.6395
| 2.713
| 3
| 2
| 26
| 32.26
|
NC(N)=CC=NN1C=CC(Cl)=C1O
|
NC(N)=CC=Nn1ccc(Cl)c1O
| false
|
CC(C)CCCC1CCC(C)C1C
|
c1cc[nH]c1
| 200.629
| 51.4546
| 0.4398
| 5
| 3
| 22
| 89.56
|
CC(=C)C=C(CCC=O)NC(N)=S
|
C=C(C)C=C(CCC=O)NC(N)=S
| false
|
CCCCC(CC(C)C)CC(C)C
| 198.291
| 58.1161
| 1.2587
| 2
| 2
| 27
| 55.12
|
|
OCC12NCC1C1CNC2S1(=O)=O
|
O=S1(=O)C2CNC1C1(CO)NCC21
| false
|
CCC12CCC1C1CCC2C1(C)C
|
O=S1(=O)C2CNC1C1NCC12
| 204.251
| 45.808
| -2.3368
| 5
| 3
| 25
| 78.43
|
NC1=NC=C2C3OC(C12O)S3(=O)=O
|
NC1=NC=C2C3OC(C21O)S3(=O)=O
| false
|
CC1CCC2C3CC(C3(C)C)C12C
|
O=S1(=O)C2OC1C1C=NC=C12
| 202.191
| 42.236
| -1.917
| 6
| 2
| 19
| 101.98
|
COC12CC(C=C1)C1=C2C(N)=NS1
|
COC12C=CC(C1)c1snc(N)c12
| false
|
CCC12CCC(C1)C1CCC(C)C12
|
C1=CC2CC1c1cnsc12
| 194.259
| 51.7114
| 1.6241
| 4
| 1
| 23
| 48.14
|
O=C1CNCC11CCONC(=S)N1
|
O=C1CNCC12CCONC(=S)N2
| false
|
CC1CCCCC2(CCCC2C)C1
|
O=C1CNCC12CCONC(=S)N2
| 201.251
| 50.0461
| -1.3031
| 4
| 3
| 24
| 62.39
|
N#CC=NN=CCOC1=NC=CS1
|
N#CC=NN=CCOc1nccs1
| false
|
CCCCCCCCC1CCCC1
|
c1cscn1
| 194.219
| 50.206
| 1.10208
| 6
| 0
| 19
| 70.63
|
CC1=NC2=C(NC2=O)C2=C1N=CS2
|
Cc1nc2c(c3scnc13)NC2=O
| false
|
CC1CC2C(C)CC2C2CCCC12
|
O=C1Nc2c1ncc1ncsc21
| 191.215
| 50.1052
| 1.56542
| 4
| 1
| 18
| 54.88
|
CC(C)N1C(=S)NC(C#C)C1(C)C
|
C#CC1NC(=S)N(C(C)C)C1(C)C
| false
|
CCC1CC(C)C(C(C)C)C1(C)C
|
S=C1NCCN1
| 196.319
| 59.4087
| 1.3653
| 1
| 1
| 29
| 15.27
|
OC1CC=CS(=O)(=O)C=CC2NC12
|
O=S1(=O)C=CCC(O)C2NC2C=C1
| false
|
CC1CCCC(C)(C)CCC2CC12
|
O=S1(=O)C=CCCC2NC2C=C1
| 201.247
| 48.5353
| -0.4664
| 4
| 2
| 24
| 76.31
|
N=C1N2CC2C23CC12S(=O)(=O)CO3
|
N=C1N2CC2C23CC12S(=O)(=O)CO3
| true
|
CC1C2CC2C23CCC(C)(C)C12C3
|
N=C1N2CC2C23CC12S(=O)(=O)CO3
| 200.219
| 43.1715
| -1.05473
| 4
| 1
| 21
| 70.23
|
CN(C=N)C(=N)C1=C(C=CS1)C#C
|
C#Cc1ccsc1C(=N)N(C)C=N
| false
|
CCC(C)C(C)C1CCCC1CC
|
c1ccsc1
| 191.259
| 55.6294
| 1.59364
| 3
| 2
| 22
| 50.94
|
C=NOC1=NC2=NSC=C2C=CN1
|
C=NOC1=Nc2nscc2C=CN1
| false
|
CCCC1CCCC2CCCC2C1
|
C1=Cc2csnc2N=CN1
| 194.219
| 52.0127
| 1.3367
| 6
| 1
| 19
| 58.87
|
CC(CO)NN1C=C2N=CSC2=N1
|
CC(CO)Nn1cc2ncsc2n1
| false
|
CCC(C)CC1CC2CCCC2C1
|
c1nc2c[nH]nc2s1
| 198.251
| 51.3135
| 0.4171
| 6
| 2
| 23
| 62.97
|
O=C1SNC2=C1NC1CC(C#N)C21
|
N#CC1CC2Nc3c([nH]sc3=O)C12
| false
|
CCC1CC2CC3C(C)CCC3C12
|
O=c1s[nH]c2c1NC1CCC21
| 193.231
| 48.8114
| 0.85758
| 4
| 2
| 20
| 68.68
|
CC1=CNN=C1C1=C2COC2=NS1
|
Cc1c[nH]nc1-c1snc2c1CO2
| false
|
CC1CCCC1C1CCC2CCC21
|
c1cc(-c2snc3c2CO3)n[nH]1
| 193.231
| 48.7647
| 1.73402
| 4
| 1
| 20
| 50.8
|
C=C1CC2CC1CCCS(=O)(=O)C2
|
C=C1CC2CC1CCCS(=O)(=O)C2
| true
|
CC1CC2CC1CCCC(C)(C)C2
|
C=C1CC2CC1CCCS(=O)(=O)C2
| 200.303
| 53.2418
| 1.7774
| 2
| 0
| 29
| 34.14
|
C=C1CS(=O)(=O)NC2=C1C(=O)N=C2
|
C=C1CS(=O)(=O)NC2=C1C(=O)N=C2
| true
|
CC1CCC2CC(C)(C)CC(C)C12
|
C=C1CS(=O)(=O)NC2=C1C(=O)N=C2
| 198.203
| 46.5875
| -0.6593
| 3
| 1
| 19
| 75.6
|
CC1C(N)C2=CC(=O)SN2C1C#C
|
C#CC1C(C)C(N)c2cc(=O)sn21
| false
|
CCC1C(C)C(C)C2CC(C)CC12
|
O=c1cc2n(s1)CCC2
| 194.259
| 52.5414
| 0.7336
| 4
| 1
| 23
| 48.02
|
CC=C1CS(=O)(=O)CC=NN=C1C
|
CC=C1CS(=O)(=O)CC=NN=C1C
| true
|
CCC1CC(C)(C)CCCCC1C
|
C=C1C=NN=CCS(=O)(=O)C1
| 200.263
| 54.0118
| 0.8078
| 4
| 0
| 25
| 58.86
|
CN1C(=O)NC(N)=C1C1=NSC=C1
|
Cn1c(-c2ccsn2)c(N)[nH]c1=O
| false
|
CC1CC(C)C(C2CCCC2)C1C
|
O=c1[nH]cc(-c2ccsn2)[nH]1
| 196.235
| 51.5541
| 0.4191
| 5
| 2
| 21
| 76.7
|
CC1CC2C1CNC1=NSC(=N)N21
|
CC1CC2C1CNc1nsc(=N)n12
| false
|
CC1CC2C1CCC1CCC(C)C12
|
N=c1snc2n1C1CCC1CN2
| 196.279
| 50.7564
| 1.04667
| 5
| 2
| 25
| 53.7
|
CCC1C(O)C2=CSC(C)=C2C1O
|
CCC1C(O)c2csc(C)c2C1O
| false
|
CCC1C(C)C2CCC(C)C2C1C
|
c1scc2c1CCC2
| 198.287
| 52.7566
| 2.16312
| 3
| 2
| 27
| 40.46
|
O=S1(=O)OC2CC3OC2C=CC3O1
|
O=S1(=O)OC2C=CC3OC2CC3O1
| false
|
CC1(C)CC2CCC3CC2CC3C1
|
O=S1(=O)OC2C=CC3OC2CC3O1
| 204.203
| 41.0838
| -0.2575
| 5
| 0
| 21
| 61.83
|
CC1=CSC2=C1N1C=C(O)N=C1C2
|
Cc1csc2c1-n1cc(O)nc1C2
| false
|
CC1CC2CC3CCC(C)C3C2C1
|
c1cn2c(n1)Cc1sccc1-2
| 192.243
| 50.6488
| 1.85202
| 4
| 1
| 21
| 38.05
|
CC1=CC(C(=C)O1)C1=COC=C1Cl
|
C=C1OC(C)=CC1c1cocc1Cl
| false
|
CC1CC(C)C(C2CCCC2C)C1
|
C=C1OC=CC1c1ccoc1
| 196.633
| 50.441
| 3.4643
| 2
| 0
| 22
| 22.37
|
CCOS(=O)(=O)NC(=CC)C(C)C
|
CC=C(NS(=O)(=O)OCC)C(C)C
| false
|
CCCC(C)(C)CC(CC)C(C)C
| 207.295
| 52.2765
| 1.4171
| 3
| 1
| 30
| 55.4
|
|
CC1CNC(=O)NOC2=CSC1=C2
|
CC1CNC(=O)NOc2csc1c2
| false
|
CC1CCC2CCC(C2)C(C)CC1
|
O=C1NCCc2cc(cs2)ON1
| 198.247
| 49.8964
| 1.4582
| 3
| 2
| 23
| 50.36
|
ON1N=CC=C1C1=C(N=CS1)C#C
|
C#Cc1ncsc1-c1ccnn1O
| false
|
CCC1CCCC1C1CCCC1C
|
c1cc(-c2cncs2)[nH]n1
| 191.215
| 48.4545
| 1.2252
| 5
| 1
| 18
| 50.94
|
CC1CC2(C1)N(O)S(=O)(=O)NC2=N
|
CC1CC2(C1)C(=N)NS(=O)(=O)N2O
| false
|
CC1CC2(C1)C(C)CC(C)(C)C2C
|
N=C1NS(=O)(=O)NC12CCC2
| 205.239
| 44.5367
| -0.32843
| 4
| 3
| 24
| 93.49
|
CN1CCC2=C1SC(=C2)C(=N)NO
|
CN1CCc2cc(C(=N)NO)sc21
| false
|
CCC(C)C1CC2CCC(C)C2C1
|
c1cc2c(s1)NCC2
| 197.263
| 53.0439
| 1.04457
| 4
| 3
| 24
| 59.35
|
CC(=C)CC1=COC2=C1C(O)=CS2
|
C=C(C)Cc1coc2scc(O)c12
| false
|
CC(C)CC1CCC2CCC(C)C21
|
c1cc2ccsc2o1
| 194.255
| 54.2738
| 3.3185
| 3
| 1
| 23
| 33.37
|
NC1(CS(=O)(=O)OC1=C)C1COC1
|
C=C1OS(=O)(=O)CC1(N)C1COC1
| false
|
CC1CC(C)(C)CC1(C)C1CCC1
|
C=C1OS(=O)(=O)CC1C1COC1
| 205.235
| 45.2392
| -0.796
| 5
| 1
| 24
| 78.62
|
CC1=COCCC1CN(O)C(N)=S
|
CC1=COCCC1CN(O)C(N)=S
| true
|
CC(C)C(C)CC1CCCCC1C
|
C1=COCCC1
| 202.279
| 53.0939
| 0.8615
| 3
| 2
| 27
| 58.72
|
CC1C(=C)C2OCC1(C#C)S2(=O)=O
|
C#CC12COC(C(=C)C1C)S2(=O)=O
| false
|
CCC12CCC(C(C)C1C)C2(C)C
|
C=C1CC2COC1S2(=O)=O
| 198.243
| 48.5278
| 0.3354
| 3
| 0
| 23
| 43.37
|
CCC1=CC(O)C(C)=C1S(O)(=O)=O
|
CCC1=CC(O)C(C)=C1S(=O)(=O)O
| false
|
CCC1CC(C)C(C)C1C(C)(C)C
|
C1=CCC=C1
| 204.247
| 48.6294
| 0.8591
| 3
| 2
| 25
| 74.6
|
COC(=O)C1=CC=CC2=C1C=NS2
|
COC(=O)c1cccc2sncc12
| false
|
CCC(C)C1CCCC2CCCC21
|
c1ccc2sncc2c1
| 193.227
| 50.9595
| 2.0829
| 4
| 0
| 20
| 39.19
|
CN1C2C1C(=CC2N)C1=CN=NS1
|
CN1C2C(c3cnns3)=CC(N)C21
| false
|
CC1CC(C2CCCC2)C2C(C)C12
|
C1=C(c2cnns2)C2NC2C1
| 194.263
| 51.2004
| -0.055
| 5
| 1
| 23
| 54.81
|
CN1N=C2SN3CCOC3=C2C1=O
|
Cn1nc2sn3c(c-2c1=O)OCC3
| false
|
CC1CC2CC3CCCC3C2C1C
|
O=c1[nH]nc2sn3c(c1-2)OCC3
| 197.219
| 47.462
| 0.1405
| 6
| 0
| 20
| 49.05
|
CC1CNNC(=S)N1N=CC(C)=C
|
C=C(C)C=NN1C(=S)NNCC1C
| false
|
CC(C)CCC1C(C)CCCC1C
|
S=C1NCCNN1
| 198.295
| 58.3434
| 0.6315
| 3
| 2
| 27
| 39.66
|
CN1C(CS(=O)(=O)N1C(N)=O)C=C
|
C=CC1CS(=O)(=O)N(C(N)=O)N1C
| false
|
CCC1CC(C)(C)C(C(C)C)C1C
|
O=S1(=O)CCNN1
| 205.239
| 46.9572
| -0.8881
| 4
| 1
| 24
| 83.71
|
CNC1CN2C1=C(CO)C(Cl)=C2O
|
CNC1Cn2c(O)c(Cl)c(CO)c21
| false
|
CCC1CC2C(C)C(C)C(CC)C12
|
c1cc2n(c1)CC2
| 202.641
| 48.8303
| 0.6135
| 4
| 3
| 24
| 57.42
|
CC1CC(=C)C2(C)CS(=O)(=O)N2O1
|
C=C1CC(C)ON2C1(C)CS2(=O)=O
| false
|
CC1CC(C)C2(C)CC(C)(C)C2C1
|
C=C1CCON2C1CS2(=O)=O
| 203.263
| 48.3348
| 0.6705
| 3
| 0
| 26
| 46.61
|
CNN1CC2=C(SC(=N)N2C)C1=O
|
CNN1Cc2c(sc(=N)n2C)C1=O
| false
|
CCC1CC2C(C)C(C)CC2C1C
|
N=c1[nH]c2c(s1)C(=O)NC2
| 198.251
| 48.0779
| -0.34373
| 5
| 2
| 23
| 61.12
|
CN1CC(C1)C1=C(N)OC(O)=C1Cl
|
CN1CC(c2c(N)oc(O)c2Cl)C1
| false
|
CC1CC(C2C(C)CC(C)C2C)C1
|
c1cc(C2CNC2)co1
| 202.641
| 50.0332
| 1.2498
| 4
| 2
| 24
| 62.63
|
CC1=C(CC2=C(Cl)C=NS2)SC=N1
|
Cc1ncsc1Cc1sncc1Cl
| false
|
CC1CCCC1CC1CCCC1C
|
c1cc(Cc2cncs2)sn1
| 230.745
| 56.781
| 3.15222
| 4
| 0
| 20
| 25.78
|
CC1=C(C)S(=O)(=O)CC2OCC=C12
|
CC1=C(C)S(=O)(=O)CC2OCC=C12
| true
|
CC1C2CCCC2CC(C)(C)C1C
|
O=S1(=O)C=CC2=CCOC2C1
| 200.259
| 49.9838
| 1.0339
| 3
| 0
| 25
| 43.37
|
CC1=COC2=C1S(=O)(=O)CC1OC21
|
Cc1coc2c1S(=O)(=O)CC1OC21
| false
|
CC1CCC2C3CC3CC(C)(C)C12
|
O=S1(=O)CC2OC2c2occc21
| 200.215
| 43.1118
| 0.81522
| 4
| 0
| 21
| 59.81
|
CC1CC1(C)OC1=CC=C(CN)S1
|
CC1CC1(C)Oc1ccc(CN)s1
| false
|
CCC1CCC(CC2(C)CC2C)C1
|
c1csc(OC2CC2)c1
| 197.303
| 55.0244
| 2.3841
| 3
| 1
| 28
| 35.25
|
O=CC1=C(SN=C1)C(CC#C)C#C
|
C#CCC(C#C)c1sncc1C=O
| false
|
CCCC(CC)C1CCCC1CC
|
c1cnsc1
| 189.239
| 52.5255
| 1.6957
| 3
| 0
| 20
| 29.96
|
NC(=S)N1C=C2OC(CC#C)C2=N1
|
C#CCC1Oc2cn(C(N)=S)nc21
| false
|
CCCC1CC2CC(C(C)C)CC12
|
c1[nH]nc2c1OC2
| 193.231
| 51.2294
| 0.4316
| 4
| 1
| 20
| 53.07
|
CCC(CC1=CSC=N1)C1CCN1
|
CCC(Cc1cscn1)C1CCN1
| false
|
CCC(CC1CCCC1)C1CCC1
|
c1nc(CCC2CCN2)cs1
| 196.319
| 56.0067
| 2.0737
| 3
| 1
| 29
| 24.92
|
O=C(N=C1NC(=S)NC1C#C)C#N
|
C#CC1NC(=S)NC1=NC(=O)C#N
| false
|
CCC(C)CC1CC(C)CC1CC
|
N=C1CNC(=S)N1
| 192.203
| 49.5454
| -1.08542
| 3
| 2
| 17
| 77.28
|
CC(C)CS(=O)(=O)OCC(=O)CO
|
CC(C)CS(=O)(=O)OCC(=O)CO
| true
|
CCC(C)CCC(C)(C)CC(C)C
| 210.251
| 46.6696
| -0.4498
| 5
| 1
| 27
| 80.67
|
|
CC1=CC(=N)NC2=NSC(N)=C2O1
|
CC1=CC(=N)Nc2nsc(N)c2O1
| false
|
CC1CC(C)CC2C(C)CCC2C1
|
N=C1C=COc2csnc2N1
| 196.235
| 52.2608
| 1.41067
| 5
| 3
| 21
| 84.02
|
CC(=N)NC1=NC(N)=C(CC=C)S1
|
C=CCc1sc(NC(C)=N)nc1N
| false
|
CCCC1CC(CC(C)C)CC1C
|
c1cscn1
| 196.279
| 57.4508
| 1.86287
| 4
| 3
| 25
| 74.79
|
CN1OC(=O)C2=CC(O)CN2C1=S
|
CN1OC(=O)C2=CC(O)CN2C1=S
| true
|
CC1CC2C(C)CC(C)C(C)C2C1
|
O=C1ONC(=S)N2CCC=C12
| 200.219
| 47.2488
| -0.7647
| 4
| 1
| 21
| 53.01
|
C=CCCCON1CCNNC1=S
|
C=CCCCON1CCNNC1=S
| true
|
CCCCCCC1CCCCC1C
|
S=C1NCCNN1
| 201.295
| 55.8254
| 0.5789
| 3
| 2
| 28
| 36.53
|
S=C1NC2CC=CC2C2=NC=CN12
|
S=C1NC2CC=CC2c2nccn21
| false
|
CC1CC2CCCC2C2CCCC12
|
S=C1NC2CC=CC2c2nccn21
| 191.259
| 53.6447
| 1.0314
| 3
| 1
| 22
| 29.85
|
NN1C(CCS1(=O)=O)(C=C)C1CC1
|
C=CC1(C2CC2)CCS(=O)(=O)N1N
| false
|
CCC1(C2CC2)CCC(C)(C)C1C
|
O=S1(=O)CCC(C2CC2)N1
| 202.279
| 50.0822
| 0.2304
| 3
| 1
| 27
| 63.4
|
CN1CCC2(C)CN2C2=NSC=C12
|
CN1CCC2(C)CN2c2nscc21
| false
|
CC1CCC2(C)CC2C2CCCC12
|
c1snc2c1NCCC1CN21
| 195.291
| 55.752
| 1.5617
| 4
| 0
| 26
| 19.14
|
C=C1CS(=O)(=O)CNCC2CC1N2
|
C=C1CS(=O)(=O)CNCC2CC1N2
| true
|
CC1CC(C)(C)CCCC2CC1C2
|
C=C1CS(=O)(=O)CNCC2CC1N2
| 202.279
| 51.1252
| -0.7514
| 4
| 2
| 27
| 58.2
|
CNC1=CC(=CS1)C1=CCCC1C
|
CNc1cc(C2=CCCC2C)cs1
| false
|
CCC1CCC(C2CCCC2C)C1
|
C1=C(c2ccsc2)CCC1
| 193.315
| 60.2407
| 3.6031
| 2
| 1
| 28
| 12.03
|
C#CC1=C2C3CCOC3OC2=NS1
|
C#Cc1snc2c1C1CCOC1O2
| false
|
CCC1CCC2CC3CCCC3C12
|
c1snc2c1C1CCOC1O2
| 193.227
| 47.775
| 1.3468
| 4
| 0
| 20
| 31.35
|
CC(C)N(C1CC1)C1=CSC(N)=N1
|
CC(C)N(c1csc(N)n1)C1CC1
| false
|
CC1CCC(C(C(C)C)C2CC2)C1
|
c1nc(NC2CC2)cs1
| 197.307
| 57.1634
| 2.1025
| 4
| 1
| 28
| 42.15
|
CC(O)C(=N)NNC1=CSN=C1C
|
Cc1nscc1NNC(=N)C(C)O
| false
|
CC(C)C(C)CCC1CCCC1C
|
c1cnsc1
| 200.267
| 53.0169
| 0.72609
| 5
| 4
| 25
| 81.03
|
CC12NS(=O)(=O)NC1C(C#C)C2=O
|
C#CC1C(=O)C2(C)NS(=O)(=O)NC12
| false
|
CCC1C(C)C2(C)CC(C)(C)CC12
|
O=C1CC2NS(=O)(=O)NC12
| 200.219
| 44.7142
| -1.6166
| 3
| 2
| 21
| 75.27
|
OC1=CSC=C1C1(CC(=O)O1)C#C
|
C#CC1(c2cscc2O)CC(=O)O1
| false
|
CCC1(C2CCCC2C)CC(C)C1
|
O=C1CC(c2ccsc2)O1
| 194.211
| 47.2038
| 1.2291
| 4
| 1
| 19
| 46.53
|
C#CC#CCN=C1NC(=NS1)C#C
|
C#CC#CCN=c1[nH]c(C#C)ns1
| false
|
CCCCCCC1CCC(CC)C1
|
N=c1[nH]cns1
| 187.227
| 51.4387
| -0.0102
| 3
| 1
| 18
| 41.04
|
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