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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
O=S1(=O)CCNCC2(OC12)C1CO1
|
O=S1(=O)CCNCC2(C3CO3)OC21
| false
|
CC1(C)CCCCC2(C3CC3)CC12
|
O=S1(=O)CCNCC2(C3CO3)OC21
| 205.235
| 44.0005
| -1.5017
| 5
| 1
| 24
| 71.23
|
NC(=N)CCC1=C(OC(=O)S1)C=O
|
N=C(N)CCc1sc(=O)oc1C=O
| false
|
CCC1CC(C)CC1CCC(C)C
|
O=c1occs1
| 200.219
| 48.4776
| 0.38237
| 5
| 2
| 21
| 97.15
|
NC(=S)N1C=C(CNC=N1)OC=C
|
C=COC1=CN(C(N)=S)N=CNC1
| false
|
CCCC1CCCCC(C(C)C)C1
|
C1=CNN=CNC1
| 198.251
| 54.4841
| 0.08
| 4
| 2
| 23
| 62.88
|
CCCCC(=O)C(=C)C1=CSN=N1
|
C=C(C(=O)CCCC)c1csnn1
| false
|
CCCCC(C)C(C)C1CCCC1
|
c1csnn1
| 196.275
| 53.475
| 2.3106
| 4
| 0
| 25
| 42.85
|
CC1COCOC2=NC(=N)N(C1)S2
|
CC1COCOc2nc(=N)n(s2)C1
| false
|
CC1CCCCC2CC(C)C(C1)C2
|
N=c1nc2sn1CCCOCO2
| 201.251
| 46.5697
| 0.42667
| 6
| 1
| 24
| 60.13
|
CC1CCS(=O)(=O)C(C)NC(=S)N1
|
CC1CCS(=O)(=O)C(C)NC(=S)N1
| true
|
CC1CCC(C)(C)C(C)CC(C)C1
|
O=S1(=O)CCCNC(=S)NC1
| 222.335
| 56.1972
| 0.0035
| 3
| 2
| 27
| 58.2
|
CC(C)N=C1N=NSN1C(=C)C#N
|
C=C(C#N)n1snnc1=NC(C)C
| false
|
CCC(C)C1CCCC1CC(C)C
|
N=c1nns[nH]1
| 195.251
| 49.541
| 0.64298
| 6
| 0
| 22
| 66.86
|
CNC1(CN)CCC1C1=CC=NS1
|
CNC1(CN)CCC1c1ccns1
| false
|
CCC1(CC)CCC1C1CCCC1
|
c1cc(C2CCC2)sn1
| 197.307
| 54.9341
| 0.9374
| 4
| 2
| 28
| 50.94
|
O=S1(=O)CNCC11C2CCN1CC2
|
O=S1(=O)CNCC12C1CCN2CC1
| false
|
CC1(C)CCCC12C1CCC2CC1
|
O=S1(=O)CNCC12C1CCN2CC1
| 202.279
| 48.8175
| -0.6162
| 4
| 1
| 27
| 49.41
|
CC(O)C1=C(N2CC2)C(SN1)=NO
|
CC(O)c1[nH]sc(=NO)c1N1CC1
| false
|
CCC1CCC(C(C)C)C1C1CC1
|
N=c1s[nH]cc1N1CC1
| 201.251
| 48.866
| 0.2394
| 5
| 3
| 24
| 71.62
|
COS(=O)(=O)C=C(C)CC#CCO
|
COS(=O)(=O)C=C(C)CC#CCO
| true
|
CCCCCC(C)CC(C)(C)CC
| 204.247
| 49.1646
| 0.2522
| 4
| 1
| 25
| 63.6
|
|
NCC1NC1(C=C)C1=CSC(=N)N1
|
C=CC1(c2csc(=N)[nH]2)NC1CN
| false
|
CCC1CC1(CC)C1CCC(C)C1
|
N=c1[nH]c(C2CN2)cs1
| 196.279
| 52.3775
| -0.13253
| 4
| 4
| 25
| 87.6
|
CN1C(C)=C(C)C(Cl)=C1C(O)=CO
|
Cc1c(Cl)c(C(O)=CO)n(C)c1C
| false
|
CCC(C)C1C(C)C(C)C(C)C1C
|
c1cc[nH]c1
| 201.653
| 53.1316
| 2.70974
| 3
| 2
| 25
| 45.39
|
COCC(C)(O)C1NS(=O)(=O)C1C
|
COCC(C)(O)C1NS(=O)(=O)C1C
| true
|
CCCC(C)(C)C1CC(C)(C)C1C
|
O=S1(=O)CCN1
| 209.267
| 47.8053
| -0.9261
| 4
| 2
| 28
| 75.63
|
CC12CC(C1)CN=C1N2SC=C1N
|
CC12CC(CN=C3C(N)=CSN31)C2
| false
|
CC1CCC2C1CCC1CC2(C)C1
|
C1=CC2=NCC3CC(C3)N2S1
| 195.291
| 55.1314
| 1.3311
| 4
| 1
| 26
| 41.62
|
CNC(C)CC1CCNS(=O)(=O)C1
|
CNC(C)CC1CCNS(=O)(=O)C1
| true
|
CCC(C)CC1CCCC(C)(C)C1
|
O=S1(=O)CCCCN1
| 206.311
| 53.0352
| -0.0763
| 3
| 2
| 31
| 58.2
|
CC(CO)C1=C(C=CS1)C(=O)NN
|
CC(CO)c1sccc1C(=O)NN
| false
|
CCC(C)C1CCCC1C(C)CC
|
c1ccsc1
| 200.263
| 51.4734
| 0.4474
| 4
| 3
| 25
| 75.35
|
NC1CC2=C(SC=C2C1O)C1CC1
|
NC1Cc2c(csc2C2CC2)C1O
| false
|
CC1CC2C(C3CC3)CCC2C1C
|
c1sc(C2CC2)c2c1CCC2
| 195.287
| 52.9332
| 1.5423
| 3
| 2
| 26
| 46.25
|
O=C(C=CC1=NN=NS1)C1CCC1
|
O=C(C=Cc1nnns1)C1CCC1
| false
|
CC(CCC1CCCC1)C1CCC1
|
O=C(C=Cc1nnns1)C1CCC1
| 195.247
| 49.086
| 1.3155
| 5
| 0
| 22
| 55.74
|
CC1OC2C3CC3C1(O)CS2(=O)=O
|
CC1OC2C3CC3C1(O)CS2(=O)=O
| true
|
CC1CC2C3CC3C1(C)CC2(C)C
|
O=S1(=O)CC2COC1C1CC21
| 204.247
| 44.6686
| -0.4732
| 4
| 1
| 25
| 63.6
|
OC12C=CC=C1C1CC2S(=O)(=O)C1
|
O=S1(=O)CC2CC1C1(O)C=CC=C21
| false
|
CC1(C)CC2CC1C1(C)CCCC21
|
O=S1(=O)CC2CC1C1C=CC=C21
| 198.243
| 47.8546
| 0.0306
| 3
| 1
| 23
| 54.37
|
CCONS(=O)(=O)N=C1NC=CO1
|
CCONS(=O)(=O)N=c1[nH]cco1
| false
|
CCCCC(C)(C)CC1CCCC1
|
N=c1[nH]cco1
| 207.211
| 42.3032
| -0.7057
| 4
| 2
| 22
| 96.69
|
CC=CC1=C2OC(OC2=NS1)=NO
|
CC=Cc1snc2oc(=NO)oc12
| false
|
CCCC1CCC2CC(CC)CC12
|
N=c1oc2csnc2o1
| 198.203
| 46.2095
| 1.8053
| 6
| 1
| 19
| 71.76
|
ClC1=CON(CC(C=C)C=O)C1=N
|
C=CC(C=O)Cn1occ(Cl)c1=N
| false
|
CCC(CC)CC1CCC(C)C1C
|
N=c1cco[nH]1
| 200.625
| 47.3137
| 1.21507
| 4
| 1
| 22
| 58.99
|
CC(N)C1=C(Cl)C=NC=C1C1CO1
|
CC(N)c1c(Cl)cncc1C1CO1
| false
|
CC(C)C1C(C)CCCC1C1CC1
|
c1cncc(C2CO2)c1
| 198.653
| 50.5424
| 1.826
| 3
| 1
| 24
| 51.44
|
CC1C2NC2CCS(=O)(=O)C11CO1
|
CC1C2NC2CCS(=O)(=O)C12CO2
| false
|
CC1C2CC2CCC(C)(C)C12CC2
|
O=S1(=O)CCC2NC2CC12CO2
| 203.263
| 46.9625
| -0.4921
| 4
| 1
| 26
| 68.61
|
CC1=C(C2CN2)C(Cl)=C(S1)N1CC1
|
Cc1sc(N2CC2)c(Cl)c1C1CN1
| false
|
CC1CC(C2CC2)C(C)C1C1CC1
|
c1sc(N2CC2)cc1C1CN1
| 214.721
| 57.0227
| 2.17422
| 3
| 1
| 24
| 24.95
|
CC1CCN(CCC(C)C1)C(N)=S
|
CC1CCN(C(N)=S)CCC(C)C1
| false
|
CC1CCC(C(C)C)CCC(C)C1
|
C1CCCNCCC1
| 200.351
| 60.5374
| 1.9881
| 1
| 1
| 33
| 29.26
|
CC1CC11CS(=O)(=O)C(=O)C2NC12
|
CC1CC12CS(=O)(=O)C(=O)C1NC12
| false
|
CC1C2CC2C2(CC2C)CC1(C)C
|
O=C1C2NC2C2(CC2)CS1(=O)=O
| 201.247
| 45.7195
| -0.692
| 4
| 1
| 24
| 73.15
|
OCC(=O)C=CC#CCS(O)(=O)=O
|
O=C(C=CC#CCS(=O)(=O)O)CO
| false
|
CCC(C)CCCCCC(C)(C)C
| 204.203
| 45.4244
| -1.0048
| 4
| 2
| 21
| 91.67
|
|
CN=C1NC(=S)NCCCNC1C
|
CN=C1NC(=S)NCCCNC1C
| true
|
CCC1CC(C)CCCCCC1C
|
N=C1CNCCCNC(=S)N1
| 200.311
| 59.1771
| -0.1394
| 3
| 3
| 29
| 48.45
|
CC1C=CC(=N)N=CN1S(C)(=O)=O
|
CC1C=CC(=N)N=CN1S(C)(=O)=O
| true
|
CC1CCC(C)C(C(C)(C)C)CC1
|
N=C1C=CCNC=N1
| 201.251
| 51.5035
| 0.21187
| 3
| 1
| 24
| 73.59
|
CCCCC12CC1CNNC(=S)N2
|
CCCCC12CC1CNNC(=S)N2
| true
|
CCCCC12CC(C)CCCC1C2
|
S=C1NNCC2CC2N1
| 199.323
| 57.2351
| 0.9176
| 2
| 3
| 30
| 36.09
|
CC1=C2C(O)COC2S(=O)(=O)NC1
|
CC1=C2C(O)COC2S(=O)(=O)NC1
| true
|
CC1CCC2C1C(C)CCC2(C)C
|
O=S1(=O)NCC=C2CCOC21
| 205.235
| 45.3693
| -1.0469
| 4
| 2
| 24
| 75.63
|
OC1=CC2=C(S1)C=CC(OC2)C#C
|
C#CC1C=Cc2sc(O)cc2CO1
| false
|
CCC1CCC2CC(C)CC2CC1
|
C1=Cc2sccc2COC1
| 192.239
| 52.4278
| 1.9989
| 3
| 1
| 21
| 29.46
|
CC(=N)N1C=CC(O)=C(Cl)C1=NN
|
CC(=N)n1ccc(O)c(Cl)c1=NN
| false
|
CCC1C(C)C(C)CCC1C(C)C
|
N=c1cccc[nH]1
| 200.629
| 49.6559
| 0.46677
| 5
| 3
| 22
| 87.39
|
CCCC12NC1CON(C)S2(=O)=O
|
CCCC12NC1CON(C)S2(=O)=O
| true
|
CCCC12CC1CCC(C)C2(C)C
|
O=S1(=O)NOCC2NC21
| 206.267
| 47.1975
| -0.3386
| 4
| 1
| 27
| 68.55
|
C=C1COC2=C1C1NC2CS1(=O)=O
|
C=C1COC2=C1C1NC2CS1(=O)=O
| true
|
CC1CCC2C3CC(C12)C(C)(C)C3
|
C=C1COC2=C1C1NC2CS1(=O)=O
| 199.231
| 46.6165
| -0.4468
| 4
| 1
| 22
| 55.4
|
CNC1=NC2=C(N=CS2)N1C(C)=C
|
C=C(C)n1c(NC)nc2scnc21
| false
|
CCC1CC2CCCC2C1C(C)C
|
c1nc2scnc2[nH]1
| 194.263
| 55.9557
| 2.0251
| 5
| 1
| 23
| 42.74
|
NC(=N)CC=CC(=C)C1=CN=NS1
|
C=C(C=CCC(=N)N)c1cnns1
| false
|
CC(C)CCCC(C)C1CCCC1
|
c1csnn1
| 194.263
| 54.6141
| 1.43357
| 4
| 2
| 23
| 75.65
|
CN1C2CC(C(C)=C2)C2=C1SN=C2
|
CC1=CC2CC1c1cnsc1N2C
| false
|
CC1CC2CC1C1CCCC1C2C
|
C1=CC2CC1Nc1sncc12
| 192.287
| 55.42
| 2.3951
| 3
| 0
| 25
| 16.13
|
CC(C)C1=C(O)C=NN1S(N)(=O)=O
|
CC(C)c1c(O)cnn1S(N)(=O)=O
| false
|
CC(C)C1C(C)CCC1C(C)(C)C
|
c1cn[nH]c1
| 205.239
| 46.486
| -0.2363
| 5
| 2
| 24
| 98.21
|
CN=C1C=CN2SC(=O)C(=NC)N12
|
CN=c1ccn2sc(=O)c(=NC)n12
| false
|
CCC1CCC2CC(C)C(CC)C12
|
N=c1ccn2sc(=O)c(=N)n12
| 196.235
| 49.153
| -1.0407
| 6
| 0
| 21
| 50.61
|
OC1CC=CC#CC(=O)NS1(=O)=O
|
O=C1C#CC=CCC(O)S(=O)(=O)N1
| false
|
CC1CCCCCC(C)C(C)(C)C1
|
O=C1C#CC=CCCS(=O)(=O)N1
| 201.203
| 44.6023
| -1.2859
| 4
| 2
| 20
| 83.47
|
OC1(COC2=CC=NS2)CCC1=O
|
O=C1CCC1(O)COc1ccns1
| false
|
CC1CCC1(C)CCC1CCCC1
|
O=C1CCC1COc1ccns1
| 199.231
| 46.7998
| 0.6159
| 5
| 1
| 22
| 59.42
|
CC#CC#CC1=NC(SN1)=NN=C
|
C=NN=c1nc(C#CC#CC)[nH]s1
| false
|
CCCCCC1CCC(CCC)C1
|
N=c1nc[nH]s1
| 190.231
| 51.9047
| 0.3623
| 4
| 1
| 19
| 53.4
|
OCC=COS(=O)(=O)C1CC1C=C
|
C=CC1CC1S(=O)(=O)OC=CCO
| false
|
CCCCCC(C)(C)C1CC1CC
|
C1CC1
| 204.247
| 48.3226
| 0.4133
| 4
| 1
| 25
| 63.6
|
NC(=S)NC1=C(O)C(=O)C=CN=C1
|
NC(=S)Nc1cnccc(=O)c1O
| false
|
CC(C)CC1CCCCC(C)C1C
|
O=c1cccncc1
| 197.219
| 52.5799
| -0.1971
| 4
| 3
| 20
| 88.24
|
CC1CNC(=S)NC(C2CN2)C1=O
|
CC1CNC(=S)NC(C2CN2)C1=O
| true
|
CC1CCC(C)C(C)C(C2CC2)C1
|
O=C1CCNC(=S)NC1C1CN1
| 199.279
| 53.4861
| -0.9903
| 3
| 3
| 26
| 63.07
|
CN1C2C(NC1=S)C(=C)C(C)=C2C
|
C=C1C(C)=C(C)C2C1NC(=S)N2C
| false
|
CC1CC2C(C)C(C)C(C)C2C1C
|
C=C1C=CC2NC(=S)NC12
| 194.303
| 58.5867
| 1.4497
| 1
| 1
| 27
| 15.27
|
OCCCOC1CC(C=O)S1(=O)=O
|
O=CC1CC(OCCCO)S1(=O)=O
| false
|
CCCCCC1CC(CC)C1(C)C
|
O=S1(=O)CCC1
| 208.235
| 44.8316
| -0.9025
| 5
| 1
| 25
| 80.67
|
O=S1(=O)CNC2COC=CC2OC1
|
O=S1(=O)CNC2COC=CC2OC1
| true
|
CC1(C)CCC2CCCCC2CC1
|
O=S1(=O)CNC2COC=CC2OC1
| 205.235
| 45.5425
| -0.7829
| 5
| 1
| 24
| 64.63
|
O=S1(=O)NCC1N1CC2(CO2)C=N1
|
O=S1(=O)NCC1N1CC2(C=N1)CO2
| false
|
CC1(C)CCC1C1CCC2(CC2)C1
|
O=S1(=O)NCC1N1CC2(C=N1)CO2
| 203.223
| 44.5915
| -1.6841
| 5
| 1
| 22
| 74.3
|
CC(N(C)C)C1=CCOCS1(=O)=O
|
CC(C1=CCOCS1(=O)=O)N(C)C
| false
|
CC(C)C(C)C1CCCCC1(C)C
|
O=S1(=O)C=CCOC1
| 205.279
| 50.9708
| 0.2229
| 4
| 0
| 28
| 46.61
|
COC1(C)C2CS(=O)(=O)C1OCO2
|
COC1(C)C2CS(=O)(=O)C1OCO2
| true
|
CCC1(C)C2CCCC1C(C)(C)C2
|
O=S1(=O)CC2CC1OCO2
| 208.235
| 43.8138
| -0.4811
| 5
| 0
| 25
| 61.83
|
CNN1C2CC(C)C(C)(C2)S1(=O)=O
|
CNN1C2CC(C)C(C)(C2)S1(=O)=O
| true
|
CCC1C2CC(C)C(C)(C2)C1(C)C
|
O=S1(=O)NC2CCC1C2
| 204.295
| 50.4095
| 0.3234
| 3
| 1
| 29
| 49.41
|
CC1C(C)C11OS(=O)(=O)C(C)C1N
|
CC1C(C)C12OS(=O)(=O)C(C)C2N
| false
|
CC1C(C)C2(CC1(C)C)C(C)C2C
|
O=S1(=O)CCC2(CC2)O1
| 205.279
| 48.5012
| 0.0868
| 4
| 1
| 28
| 69.39
|
CC1(CN)C2N=C3C=C(N)SN3C12
|
CC1(CN)C2N=C3C=C(N)SN3C21
| false
|
CCC1(C)C2CC3CC(C)CC3C21
|
C1=CC2=NC3CC3N2S1
| 196.279
| 53.8728
| -0.1218
| 5
| 2
| 25
| 67.64
|
CC12CCCCC1CNN2C(N)=S
|
CC12CCCCC1CNN2C(N)=S
| true
|
CC(C)C1CCC2CCCCC21C
|
C1CCC2NNCC2C1
| 199.323
| 56.9901
| 0.9991
| 2
| 2
| 30
| 41.29
|
CC1CC(C)(C)NCC2=C1C=NS2
|
CC1CC(C)(C)NCc2sncc21
| false
|
CC1CC(C)(C)CCC2CCCC12
|
c1nsc2c1CCCNC2
| 196.319
| 56.0647
| 2.5185
| 3
| 1
| 29
| 24.92
|
ONC(=S)NC1CCOC1C1CO1
|
ONC(=S)NC1CCOC1C1CO1
| true
|
CCC(C)CC1CCCC1C1CC1
|
C1COC(C2CO2)C1
| 204.251
| 48.5409
| -0.604
| 4
| 3
| 25
| 66.05
|
CC1=C(C)C(CC2=NSC=N2)CO1
|
CC1=C(C)C(Cc2ncsn2)CO1
| false
|
CC1CCC(CC2CCCC2)C1C
|
C1=CC(Cc2ncsn2)CO1
| 196.275
| 51.429
| 2.0209
| 4
| 0
| 25
| 35.01
|
CC=C(C=O)C=CN1N=NSC1=O
|
CC=C(C=O)C=Cn1nnsc1=O
| false
|
CCC(CC)CCC1CCCC1C
|
O=c1[nH]nns1
| 197.219
| 49.32
| 0.3157
| 6
| 0
| 20
| 64.85
|
NC1COC2=C1SC1=C2SNC1=O
|
NC1COc2c1sc1c(=O)[nH]sc21
| false
|
CC1CCC2C1CC1C(C)CCC12
|
O=c1[nH]sc2c3c(sc12)CCO3
| 214.271
| 52.7461
| 1.0433
| 5
| 2
| 19
| 68.11
|
CC=COC1=NSC(=O)N1C(C)C
|
CC=COc1nsc(=O)n1C(C)C
| false
|
CCCCC1CCC(C)C1C(C)C
|
O=c1[nH]cns1
| 200.263
| 52.201
| 1.7981
| 5
| 0
| 25
| 44.12
|
ON=C1NC2(CCC2O)S(=O)(=O)N1
|
O=S1(=O)NC(=NO)NC12CCC2O
| false
|
CCC1CC(C)(C)C2(CCC2C)C1
|
N=C1NC2(CCC2)S(=O)(=O)N1
| 207.211
| 42.3845
| -1.8948
| 5
| 4
| 22
| 111.02
|
N1C2C1C1C3NC2C1C1=C3SC=N1
|
c1nc2c(s1)C1NC3C4NC4C1C23
| false
|
C1CC2C(C1)C1C3CC2C1C1CC13
|
c1nc2c(s1)C1NC3C4NC4C1C23
| 191.259
| 48.7214
| 0.2234
| 4
| 2
| 22
| 46.86
|
CC(C)=CC(=C)N1SC(=NO)N=C1
|
C=C(C=C(C)C)n1cnc(=NO)s1
| false
|
CCC1CCC(C(C)CC(C)C)C1
|
N=c1nc[nH]s1
| 197.263
| 52.2145
| 1.6714
| 5
| 1
| 24
| 50.41
|
O=S1(=O)CC2(CC3NC3C2)CC=C1
|
O=S1(=O)C=CCC2(CC3NC3C2)C1
| false
|
CC1(C)CCCC2(CC3CC3C2)C1
|
O=S1(=O)C=CCC2(CC3NC3C2)C1
| 199.275
| 49.9225
| 0.4392
| 3
| 1
| 26
| 56.08
|
C=CCCOC1=COS(=O)(=O)C1=O
|
C=CCCOC1=COS(=O)(=O)C1=O
| true
|
CCCCCC1CCC(C)(C)C1C
|
O=C1C=COS1(=O)=O
| 204.203
| 43.8608
| 0.3071
| 5
| 0
| 21
| 69.67
|
CC1=C(C)C(=N)N(S1)C(=O)OC=C
|
C=COC(=O)n1sc(C)c(C)c1=N
| false
|
CCCC(C)C1CC(C)C(C)C1C
|
N=c1ccs[nH]1
| 198.247
| 49.7137
| 1.77411
| 5
| 1
| 23
| 55.08
|
CC(O)CC1=CSN2CC=NN=C12
|
CC(O)CC1=CSN2CC=NN=C12
| true
|
CC(C)CC1CCC2CCCCC21
|
C1=CC2=NN=CCN2S1
| 197.263
| 54.6048
| 1.0029
| 5
| 1
| 24
| 48.19
|
CC1N=CN=C2N=CSN2C1C#N
|
CC1N=CN=C2N=CSN2C1C#N
| true
|
CCC1C(C)CCCC2CCCC21
|
C1=NCCN2SC=NC2=N1
| 193.235
| 52.712
| 0.65708
| 6
| 0
| 20
| 64.11
|
NC1=C2OCCC(N3CC3)C2=CS1
|
Nc1scc2c1OCCC2N1CC1
| false
|
CC1CCC2C1CCCC2C1CC1
|
c1scc2c1OCCC2N1CC1
| 196.275
| 53.1574
| 1.4695
| 4
| 1
| 25
| 38.26
|
CC1=NNC2=CSC(=C2)C(=O)ON1
|
CC1=NNc2csc(c2)C(=O)ON1
| false
|
CC1CCC2CCC(C2)C(C)CC1
|
O=C1ONC=NNc2csc1c2
| 197.219
| 49.6019
| 1.1684
| 6
| 2
| 20
| 62.72
|
CC1CNN=C(OC1)C1=NC=CS1
|
CC1CNN=C(c2nccs2)OC1
| false
|
CC1CCCC(C2CCCC2)CC1
|
c1csc(C2=NNCCCO2)n1
| 197.263
| 51.7697
| 1.0606
| 5
| 1
| 24
| 46.51
|
CC1(N)CCC(CC1=C)S(N)(=O)=O
|
C=C1CC(S(N)(=O)=O)CCC1(C)N
| false
|
CC1CC(C(C)(C)C)CCC1(C)C
|
C=C1CCCCC1
| 204.295
| 52.4786
| 0.101
| 3
| 2
| 29
| 86.18
|
NC1=C(SC2=C1C(O)=C(O)O2)C=C
|
C=Cc1sc2oc(O)c(O)c2c1N
| false
|
CCC1CC2CC(C)C(C)C2C1C
|
c1cc2ccsc2o1
| 197.215
| 51.924
| 2.1307
| 5
| 3
| 20
| 79.62
|
CC(O)C(C)C1=NC(CO)=C(N)S1
|
CC(O)C(C)c1nc(CO)c(N)s1
| false
|
CCC1CC(C(C)C(C)C)CC1C
|
c1cscn1
| 202.279
| 52.545
| 0.7019
| 5
| 3
| 27
| 79.37
|
CCN1C=NC2C=C(C)C1S2(=O)=O
|
CCN1C=NC2C=C(C)C1S2(=O)=O
| true
|
CCC1CCC2CC(C)C1C2(C)C
|
O=S1(=O)C2C=CC1NC=N2
| 200.263
| 51.1248
| 0.3771
| 4
| 0
| 25
| 49.74
|
NN1C2C=CCC2ON=CS1(=O)=O
|
NN1C2C=CCC2ON=CS1(=O)=O
| true
|
CC1C2CCCC2CCCC1(C)C
|
O=S1(=O)C=NOC2CC=CC2N1
| 203.223
| 45.8562
| -0.8375
| 5
| 1
| 22
| 84.99
|
O=S1(=O)CCC2=NSC(C3CN3)=C12
|
O=S1(=O)CCc2nsc(C3CN3)c21
| false
|
CC1(C)CCC2CCC(C3CC3)C21
|
O=S1(=O)CCc2nsc(C3CN3)c21
| 216.287
| 48.6145
| 0.1172
| 5
| 1
| 21
| 68.97
|
N#CC1COCC(=C1)C1=CN=CS1
|
N#CC1C=C(c2cncs2)COC1
| false
|
CCC1CCCC(C2CCCC2)C1
|
C1=C(c2cncs2)COCC1
| 192.243
| 50.013
| 1.69648
| 4
| 0
| 21
| 45.91
|
C=CC(=C)N=CNN1CS(=O)(=O)C1
|
C=CC(=C)N=CNN1CS(=O)(=O)C1
| true
|
CCC(C)CCCC1CC(C)(C)C1
|
O=S1(=O)CNC1
| 201.251
| 51.4575
| -0.1356
| 4
| 1
| 24
| 61.77
|
CS(=O)(=O)N1CC2(CC2)C=CCO1
|
CS(=O)(=O)N1CC2(C=CCO1)CC2
| false
|
CC(C)(C)C1CCCCC2(CC2)C1
|
C1=CC2(CC2)CNOC1
| 203.263
| 48.3088
| 0.5296
| 3
| 0
| 26
| 46.61
|
NCCC(C(O)CN)C1=CSN=N1
|
NCCC(c1csnn1)C(O)CN
| false
|
CCCC(C(C)CC)C1CCCC1
|
c1csnn1
| 202.283
| 51.3826
| -0.7099
| 6
| 3
| 27
| 98.05
|
CC1(C)N2C=NC=C(Cl)C2=NC1=O
|
CC1(C)C(=O)N=C2C(Cl)=CN=CN21
| false
|
CC1CCCC2C1CC(C)C2(C)C
|
O=C1CN2C=NC=CC2=N1
| 197.625
| 50.788
| 1.1278
| 3
| 0
| 21
| 45.03
|
CN(NC(=S)NN)C(=O)C=CC=C
|
C=CC=CC(=O)N(C)NC(=S)NN
| false
|
CCCCC(C)C(C)CC(C)CC
| 200.267
| 55.1638
| -0.5602
| 3
| 3
| 25
| 70.39
|
|
CC1N=C2SC=CN2CC1(C)CO
|
CC1N=C2SC=CN2CC1(C)CO
| true
|
CCC1(C)CC2CCCC2CC1C
|
C1=CN2CCCN=C2S1
| 198.291
| 55.5268
| 1.2631
| 4
| 1
| 27
| 35.83
|
NN1C(=S)NC2(CC=C)COC=C12
|
C=CCC12COC=C1N(N)C(=S)N2
| false
|
CCCC12CCCC1C(C)C(C)C2
|
S=C1NC2=COCC2N1
| 197.263
| 53.3401
| 0.2367
| 3
| 2
| 24
| 50.52
|
CC=CC1C(CO)S(=O)(=O)CC1=C
|
C=C1CS(=O)(=O)C(CO)C1C=CC
| false
|
CCCC1C(C)CC(C)(C)C1CC
|
C=C1CCS(=O)(=O)C1
| 202.275
| 52.1046
| 0.5242
| 3
| 1
| 27
| 54.37
|
NC1=NSC2=C1C=C(N)C(N)=C2O
|
Nc1cc2c(N)nsc2c(O)c1N
| false
|
CC1CC2C(C)CCC2C(C)C1C
|
c1ccc2sncc2c1
| 196.235
| 54.522
| 0.7485
| 6
| 4
| 21
| 111.18
|
CNN(C=O)C(=CC#C)S(C)(=O)=O
|
C#CC=C(N(C=O)NC)S(C)(=O)=O
| false
|
CCCC(C(CC)CC)C(C)(C)C
| 202.235
| 48.7225
| -0.9016
| 4
| 1
| 23
| 66.48
|
|
C#CC=CCC1=NC2=NSC=C2O1
|
C#CC=CCc1nc2nscc2o1
| false
|
CCCCCC1CC2CCCC2C1
|
c1nc2nscc2o1
| 190.227
| 51.358
| 2.0162
| 4
| 0
| 19
| 38.92
|
CCCC1(C(N)C1C#C)S(N)(=O)=O
|
C#CC1C(N)C1(CCC)S(N)(=O)=O
| false
|
CCCC1(C(C)(C)C)C(C)C1CC
|
C1CC1
| 202.279
| 51.0446
| -0.5959
| 3
| 2
| 27
| 86.18
|
CCC1OC(CN2CCC2)S1(=O)=O
|
CCC1OC(CN2CCC2)S1(=O)=O
| true
|
CCC1CC(CC2CCC2)C1(C)C
|
O=S1(=O)COC1CN1CCC1
| 205.279
| 48.9288
| 0.1993
| 4
| 0
| 28
| 46.61
|
CC(N)C1(CC1)OS(=O)(=O)C=NO
|
CC(N)C1(OS(=O)(=O)C=NO)CC1
| false
|
CCCC(C)(C)CC1(C(C)C)CC1
|
C1CC1
| 208.239
| 45.8977
| -0.3699
| 6
| 2
| 25
| 101.98
|
CCC1CC2=C(N1)SC(CCO)=C2
|
CCC1Cc2cc(CCO)sc2N1
| false
|
CCCC1CC2CC(CC)CC2C1
|
c1cc2c(s1)NCC2
| 197.303
| 56.5145
| 2.0295
| 3
| 2
| 28
| 32.26
|
CCC(=C)ON1N=CC2=C1C=CS2
|
C=C(CC)On1ncc2sccc21
| false
|
CCC(C)CC1CCC2CCCC21
|
c1cc2[nH]ncc2s1
| 194.259
| 53.621
| 2.4501
| 4
| 0
| 23
| 27.05
|
CNC1=C(O)C(=CS1)C(O)COC
|
CNc1scc(C(O)COC)c1O
| false
|
CCCC(C)C1CCC(CC)C1C
|
c1ccsc1
| 203.263
| 52.3663
| 1.1752
| 5
| 3
| 26
| 61.72
|
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