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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OCC1=C2OCCC=COC2=CS1
|
OCc1scc2c1OCCC=CO2
| false
|
CCC1CCC2CCCCCCC12
|
C1=COc2cscc2OCC1
| 198.243
| 50.1218
| 1.9154
| 4
| 1
| 23
| 38.69
|
CN1N=CC2=CSN=C2C1=NC=O
|
Cn1ncc2csnc2c1=NC=O
| false
|
CCCC1C(C)CCC2CCCC21
|
N=c1[nH]ncc2csnc12
| 194.219
| 48.013
| 0.0869
| 5
| 0
| 19
| 60.14
|
CS(=O)(=O)C(O)(C=O)C1CCC1O
|
CS(=O)(=O)C(O)(C=O)C1CCC1O
| true
|
CCC(C)(C1CCC1C)C(C)(C)C
|
C1CCC1
| 208.235
| 44.5884
| -1.3106
| 5
| 2
| 25
| 91.67
|
O=C1SC=C2NC3=C(C=CCN3)N12
|
O=c1scc2[nH]c3c(n12)C=CCN3
| false
|
CC1CCC2CC3CCCCC3C12
|
O=c1scc2[nH]c3c(n12)C=CCN3
| 193.231
| 53.4184
| 1.1278
| 4
| 2
| 20
| 49.3
|
C1CC2C(CCN2C1)C1=NSC=C1
|
c1cc(C2CCN3CCCC23)ns1
| false
|
C1CCC(C2CCC3CCCC32)C1
|
c1cc(C2CCN3CCCC23)ns1
| 194.303
| 54.067
| 2.0948
| 3
| 0
| 27
| 16.13
|
CCN1C(=N)OC2=C1NC(C)=C2Cl
|
CCn1c(=N)oc2c(Cl)c(C)[nH]c21
| false
|
CCC1C(C)CC2C(C)C(C)CC12
|
N=c1[nH]c2[nH]ccc2o1
| 199.641
| 49.8304
| 2.02359
| 3
| 2
| 23
| 57.71
|
CN1N(C=C)C(=NC=N)C(Cl)=C1O
|
C=Cn1c(=NC=N)c(Cl)c(O)n1C
| false
|
CCCC1C(C)C(C)C(C)C1CC
|
N=c1cc[nH][nH]1
| 200.629
| 50.8115
| 0.79387
| 4
| 2
| 22
| 66.3
|
O=S(=O)(C1CO1)C1NN=CC1C#C
|
C#CC1C=NNC1S(=O)(=O)C1CO1
| false
|
CCC1CCCC1C(C)(C)C1CC1
|
O=S(=O)(C1CC=NN1)C1CO1
| 200.219
| 46.3985
| -1.078
| 5
| 1
| 21
| 71.06
|
C=CCC1=C(C=CC2CC2)C=CS1
|
C=CCc1sccc1C=CC1CC1
| false
|
CCCC1CCCC1CCC1CC1
|
C(=CC1CC1)c1ccsc1
| 190.311
| 59.978
| 3.8998
| 1
| 0
| 27
| 0
|
COCC1=NSC2=C1CC=CC=C2
|
COCc1nsc2c1CC=CC=C2
| false
|
CCCC1CCC2CCCCCC12
|
C1=CCc2cnsc2C=C1
| 193.271
| 54.705
| 2.415
| 3
| 0
| 24
| 22.12
|
CC=C1NC(=S)N(OCCO)C1C
|
CC=C1NC(=S)N(OCCO)C1C
| true
|
CCCCC1C(C)CC(CC)C1C
|
C=C1CNC(=S)N1
| 202.279
| 53.8295
| 0.3927
| 3
| 2
| 27
| 44.73
|
NC(=N)C1(O)CC(O)C2=C1SC=N2
|
N=C(N)C1(O)CC(O)c2ncsc21
| false
|
CC1CC(C)(C(C)C)C2CCCC12
|
c1nc2c(s1)CCC2
| 199.235
| 47.5017
| -0.29623
| 5
| 4
| 22
| 103.22
|
O=S1(=O)COC23CC2C=COCC13
|
O=S1(=O)COC23CC2C=COCC31
| false
|
CC1(C)CCC23CC2CCCCC13
|
O=S1(=O)COC23CC2C=COCC31
| 202.231
| 44.5898
| 0.0601
| 4
| 0
| 23
| 52.6
|
CC#CC1=C(CC(O)=O)SN=C1C
|
CC#Cc1c(C)nsc1CC(=O)O
| false
|
CCCC1C(C)CCC1CC(C)C
|
c1cnsc1
| 195.243
| 50.7428
| 1.45002
| 3
| 1
| 22
| 50.19
|
C=CC(=C)S(=O)(=O)C1CC2NC2C1
|
C=CC(=C)S(=O)(=O)C1CC2NC2C1
| true
|
CCC(C)C(C)(C)C1CC2CC2C1
|
C1CC2NC2C1
| 199.275
| 51.9905
| 0.6037
| 3
| 1
| 26
| 56.08
|
CCC(CNC)C(C)C1=NN=NS1
|
CCC(CNC)C(C)c1nnns1
| false
|
CCCC(CC)C(C)C1CCCC1
|
c1nnns1
| 200.311
| 53.8267
| 1.2822
| 5
| 1
| 29
| 50.7
|
CC(CC(N)C#CC=C)NC(N)=S
|
C=CC#CC(N)CC(C)NC(N)=S
| false
|
CCCCC(C)CC(C)CC(C)C
| 197.307
| 59.9485
| 0.1149
| 2
| 3
| 28
| 64.07
|
|
NC1C(O)C11C(=C)OC2=CSN=C12
|
C=C1Oc2csnc2C12C(N)C2O
| false
|
CC1CC2CCCC2C12C(C)C2C
|
C=C1Oc2csnc2C12CC2
| 196.231
| 47.5422
| -0.0112
| 5
| 2
| 21
| 68.37
|
CNC(C#N)S(=O)(=O)C1=NCCN1
|
CNC(C#N)S(=O)(=O)C1=NCCN1
| true
|
CCC(CC)C(C)(C)C1CCCC1
|
C1=NCCN1
| 202.239
| 47.6852
| -1.57052
| 6
| 2
| 23
| 94.35
|
CC1=CC2CC2NCC2=NSC1=N2
|
CC1=CC2CC2NCc2nsc1n2
| false
|
CC1CC2CC2CCC2CCC1C2
|
C1=CC2CC2NCc2nsc1n2
| 193.275
| 52.2947
| 1.4331
| 4
| 1
| 24
| 37.81
|
C1ON=CC=COC2=CC(O1)=NS2
|
C1=COc2cc(ns2)OCON=C1
| false
|
C1CCCCC2CCC(CCC1)C2
|
C1=COc2cc(ns2)OCON=C1
| 198.203
| 46.954
| 1.3879
| 6
| 0
| 19
| 52.94
|
CCC(C(C)O)(C1CO1)S(C)(=O)=O
|
CCC(C(C)O)(C1CO1)S(C)(=O)=O
| true
|
CCC(C(C)C)(C1CC1)C(C)(C)C
|
C1CO1
| 208.279
| 49.2866
| -0.0406
| 4
| 1
| 29
| 66.9
|
CNS(=O)(=O)C1(CC1CN)C1CC1
|
CNS(=O)(=O)C1(C2CC2)CC1CN
| false
|
CCC1CC1(C1CC1)C(C)(C)CC
|
C1CC1C1CC1
| 204.295
| 50.5959
| -0.337
| 3
| 2
| 29
| 72.19
|
CCCCCN1NSC(=NO)C1=N
|
CCCCCn1[nH]sc(=NO)c1=N
| false
|
CCCCCC1CCC(CC)C1C
|
N=c1[nH][nH]sc1=N
| 202.283
| 49.3889
| 0.83727
| 5
| 3
| 27
| 77.16
|
CC=CN(C(N)=S)C(=O)C=CC=C
|
C=CC=CC(=O)N(C=CC)C(N)=S
| false
|
CCCCC(C)C(CCC)C(C)C
| 196.275
| 57.7824
| 1.3344
| 2
| 1
| 25
| 46.33
|
|
CC#CC1(C)C(=C)C=COS1(=O)=O
|
C=C1C=COS(=O)(=O)C1(C)C#CC
| false
|
CCCC1(C)C(C)CCCC1(C)C
|
C=C1C=COS(=O)(=O)C1
| 198.243
| 50.1398
| 1.1983
| 3
| 0
| 23
| 43.37
|
CC(C1=C(C=O)N=NO1)S(C)(=O)=O
|
CC(c1onnc1C=O)S(C)(=O)=O
| false
|
CCC1CCCC1C(C)C(C)(C)C
|
c1conn1
| 204.207
| 42.9443
| -0.0123
| 6
| 0
| 21
| 90.13
|
CNC1=NCCC(O)S(=O)(=O)CN1
|
CNC1=NCCC(O)S(=O)(=O)CN1
| true
|
CCC1CCCC(C)C(C)(C)CC1
|
O=S1(=O)CCCN=CNC1
| 207.255
| 48.908
| -1.7542
| 6
| 3
| 26
| 90.79
|
CCC(C=O)=C1NC(=S)NOC=N1
|
CCC(C=O)=C1N=CONC(=S)N1
| false
|
CCC(CC)C1CCCCC(C)C1
|
C=C1N=CONC(=S)N1
| 199.235
| 51.8274
| 0.2445
| 4
| 2
| 22
| 62.72
|
CON(C(N)=S)C(=CC=O)C1CO1
|
CON(C(N)=S)C(=CC=O)C1CO1
| true
|
CCCC(C1CC1)C(CC)C(C)C
|
C1CO1
| 202.235
| 49.5204
| -0.425
| 4
| 1
| 23
| 68.09
|
OCC(=C)CON1C=C(O)C(Cl)=C1
|
C=C(CO)COn1cc(O)c(Cl)c1
| false
|
CCC(C)CCC1CC(C)C(C)C1
|
c1cc[nH]c1
| 203.625
| 48.7796
| 0.8242
| 4
| 2
| 23
| 54.62
|
CC1CC=NN=C2SNC(=N2)C1C
|
CC1CC=NN=C2N=C(NS2)C1C
| false
|
CC1CCCCC2CCC(C2)C1C
|
C1=NN=C2N=C(CCC1)NS2
| 196.279
| 57.0337
| 1.654
| 5
| 1
| 25
| 49.11
|
C1CC2=C(O1)SN=C2C1C=NN=C1
|
C1=NN=CC1c1nsc2c1CCO2
| false
|
C1CCC(C2CCC3CCCC32)C1
|
C1=NN=CC1c1nsc2c1CCO2
| 193.231
| 51.038
| 1.2318
| 5
| 0
| 20
| 46.84
|
C=C1CN(C(=S)N2CC2)C(=N)C=C1
|
C=C1C=CC(=N)N(C(=S)N2CC2)C1
| false
|
CC1CCC(C)C(C(C)C2CC2)C1
|
C=C1C=CC(=N)N(C(=S)N2CC2)C1
| 193.275
| 56.8837
| 0.99217
| 2
| 1
| 24
| 30.1
|
CC(=C(CCC=O)C#C)S(N)(=O)=O
|
C#CC(CCC=O)=C(C)S(N)(=O)=O
| false
|
CCCCC(CC)C(C)C(C)(C)C
| 201.247
| 49.9382
| 0.1612
| 3
| 1
| 24
| 77.23
|
|
CC(N)CC1=C(OC=NO)SC=N1
|
CC(N)Cc1ncsc1OC=NO
| false
|
CCCCC1CCCC1CC(C)C
|
c1cscn1
| 201.251
| 50.3739
| 0.8291
| 6
| 2
| 24
| 80.73
|
CCCC1(C)CCC2CNC(=S)N12
|
CCCC1(C)CCC2CNC(=S)N21
| false
|
CCCC1(C)CCC2CCC(C)C21
|
S=C1NCC2CCCN12
| 198.335
| 58.7747
| 1.8977
| 1
| 1
| 31
| 15.27
|
CC(O)C=C(CO)S(=O)(=O)N(C)N
|
CC(O)C=C(CO)S(=O)(=O)N(C)N
| true
|
CCC(CC(C)C)C(C)(C)C(C)C
| 210.255
| 47.7198
| -1.6213
| 5
| 3
| 27
| 103.86
|
|
N=CN1OC2C3CCCC23NC1=S
|
N=CN1OC2C3CCCC32NC1=S
| false
|
CCC1CC2C3CCCC32CC1C
|
S=C1NOC2C3CCCC32N1
| 197.263
| 51.3014
| 0.63627
| 3
| 2
| 24
| 48.35
|
CS(=O)(=O)C(CC1CN1)(C=O)C=O
|
CS(=O)(=O)C(C=O)(C=O)CC1CN1
| false
|
CCC(CC)(CC1CC1)C(C)(C)C
|
C1CN1
| 205.235
| 46.1105
| -1.4705
| 5
| 1
| 24
| 90.22
|
CN1C2C(=C)CNC(C1=O)S2(=O)=O
|
C=C1CNC2C(=O)N(C)C1S2(=O)=O
| false
|
CC1CCC2C(C)C(C)C1C2(C)C
|
C=C1CNC2C(=O)NC1S2(=O)=O
| 202.235
| 46.4085
| -1.3152
| 4
| 1
| 23
| 66.48
|
NCC(=C)C1=C(N)C(C=C)=C(N)S1
|
C=Cc1c(N)sc(C(=C)CN)c1N
| false
|
CCC(C)C1CC(C)C(CC)C1C
|
c1ccsc1
| 195.291
| 61.3232
| 1.5274
| 4
| 3
| 26
| 78.06
|
OCC12CC1CN=C1C=CSN1C2
|
OCC12CC1CN=C1C=CSN1C2
| true
|
CCC12CC3CCCC3CCC1C2
|
C1=CC2=NCC3CC3CN2S1
| 196.275
| 53.3648
| 0.8746
| 4
| 1
| 25
| 35.83
|
O=CCCC1=C2C=NC=NC2=CS1
|
O=CCCc1scc2ncncc12
| false
|
CCCCC1CCC2CCCCC12
|
c1ncc2cscc2n1
| 192.243
| 51.8
| 1.8228
| 4
| 0
| 21
| 42.85
|
NC1C2CNC(=O)C(C12)S(O)(=O)=O
|
NC1C2CNC(=O)C(S(=O)(=O)O)C12
| false
|
CC1CCC2C(C)C2C1C(C)(C)C
|
O=C1CC2CC2CN1
| 206.223
| 43.3017
| -2.0541
| 4
| 3
| 23
| 109.49
|
OCC1=CCNC(=S)N(O)C(=C)C1
|
C=C1CC(CO)=CCNC(=S)N1O
| false
|
CCC1CCCC(C)C(C)C(C)C1
|
C=C1CC=CCNC(=S)N1
| 200.263
| 53.152
| 0.3882
| 3
| 3
| 25
| 55.73
|
CC1N2C=NCC22C(O)C2S1(=O)=O
|
CC1N2C=NCC23C(O)C3S1(=O)=O
| false
|
CC1C2CCCC23C(C)C3C1(C)C
|
O=S1(=O)CN2C=NCC23CC31
| 202.235
| 46.1056
| -1.4134
| 5
| 1
| 23
| 69.97
|
CC(C)(NCC=C)C1=C(O)N=CS1
|
C=CCNC(C)(C)c1scnc1O
| false
|
CCCCC(C)(C)C1CCCC1C
|
c1cscn1
| 198.291
| 55.0045
| 1.8594
| 4
| 2
| 27
| 45.15
|
O=C1C2CN2N2C11CC1OS2(=O)=O
|
O=C1C2CN2N2C13CC3OS2(=O)=O
| false
|
CC1C2CC2C2C(C)(C)CC3CC312
|
O=C1C2CN2N2C13CC3OS2(=O)=O
| 202.191
| 38.4808
| -1.7436
| 5
| 0
| 19
| 66.69
|
OCC(CN=C1NC=CS1)NC=N
|
N=CNC(CO)CN=c1[nH]ccs1
| false
|
CCCC(CC)CCC1CCCC1
|
N=c1[nH]ccs1
| 200.267
| 51.8929
| -0.46553
| 4
| 4
| 25
| 84.26
|
CC12CC1NS(=O)(=O)C=CC(=N)N2
|
CC12CC1NS(=O)(=O)C=CC(=N)N2
| true
|
CC1CCC(C)(C)CC2CC2(C)C1
|
N=C1C=CS(=O)(=O)NC2CC2N1
| 201.251
| 48.8679
| -0.46903
| 3
| 3
| 24
| 82.05
|
CNCC1C2CC(C=C2)N1C(N)=S
|
CNCC1C2C=CC(C2)N1C(N)=S
| false
|
CCCC1C2CCC(C2)C1C(C)C
|
C1=CC2CC1CN2
| 197.307
| 57.3741
| 0.0783
| 2
| 2
| 28
| 41.29
|
NCC(CC1=CC(=N)N(O)S1)C#C
|
C#CC(CN)Cc1cc(=N)n(O)s1
| false
|
CCC(CC)CC1CC(C)C(C)C1
|
N=c1ccs[nH]1
| 197.263
| 50.4296
| 0.01697
| 5
| 3
| 24
| 75.03
|
CC(=COC=CNC(N)=S)C1CN1
|
CC(=COC=CNC(N)=S)C1CN1
| true
|
CC(C)CCCCCC(C)C1CC1
|
C1CN1
| 199.279
| 55.6938
| 0.183
| 3
| 3
| 26
| 69.22
|
CN1CCC2=CSC(CC3CC3)=C12
|
CN1CCc2csc(CC3CC3)c21
| false
|
CC1CCC2CCC(CC3CC3)C12
|
c1sc(CC2CC2)c2c1CCN2
| 193.315
| 57.721
| 2.6929
| 2
| 0
| 28
| 3.24
|
CCC(C(C#C)=C(C)C)S(N)(=O)=O
|
C#CC(=C(C)C)C(CC)S(N)(=O)=O
| false
|
CCC(C(C)C)C(CC)C(C)(C)C
| 201.291
| 54.3932
| 1.0231
| 2
| 1
| 28
| 60.16
|
|
CC1C2OC3(CC2N(C)C3)S1(=O)=O
|
CC1C2OC3(CC2N(C)C3)S1(=O)=O
| true
|
CC1CC23CC1C(C2)C(C)C3(C)C
|
O=S1(=O)CC2OC13CNC2C3
| 203.263
| 47.0208
| -0.3975
| 4
| 0
| 26
| 46.61
|
NC(=O)C1=C(N)C(=O)C(Cl)=CC=N1
|
NC(=O)c1nccc(Cl)c(=O)c1N
| false
|
CC(C)C1CCCC(C)C(C)C1C
|
O=c1cccncc1
| 199.597
| 48.4473
| -0.2237
| 4
| 2
| 19
| 99.07
|
CC(C#N)C1=CC(C)OS(=O)(=O)C1
|
CC1C=C(C(C)C#N)CS(=O)(=O)O1
| false
|
CCC(C)C1CC(C)CC(C)(C)C1
|
O=S1(=O)CC=CCO1
| 201.247
| 47.1938
| 0.82098
| 4
| 0
| 24
| 67.16
|
CCS(=O)(=O)OCC(C=C)C1CO1
|
C=CC(COS(=O)(=O)CC)C1CO1
| false
|
CCC(CCC(C)(C)CC)C1CC1
|
C1CO1
| 206.263
| 48.8398
| 0.5537
| 4
| 0
| 27
| 55.9
|
O=CC1(CC2=C(N=CS2)C1=O)C#N
|
N#CC1(C=O)Cc2scnc2C1=O
| false
|
CCC1(CC)CC2CCCC2C1C
|
O=C1CCc2scnc21
| 192.199
| 44.2585
| 0.59078
| 5
| 0
| 17
| 70.82
|
O=C1CC2CS(=O)(=O)CC1S2(=O)=O
|
O=C1CC2CS(=O)(=O)CC1S2(=O)=O
| true
|
CC1CC2CC(C)(C)CC1C2(C)C
|
O=C1CC2CS(=O)(=O)CC1S2(=O)=O
| 224.259
| 44.7736
| -1.4604
| 5
| 0
| 21
| 85.35
|
COC1=CC2(C)COC1S(=O)(=O)O2
|
COC1=CC2(C)COC1S(=O)(=O)O2
| true
|
CCC1CC2(C)CCC1C(C)(C)C2
|
O=S1(=O)OC2C=CC1OC2
| 206.219
| 43.2418
| -0.0083
| 5
| 0
| 23
| 61.83
|
CC1CC1CC(=CS(O)(=O)=O)C#N
|
CC1CC1CC(C#N)=CS(=O)(=O)O
| false
|
CCC(CC1CC1C)CC(C)(C)C
|
C1CC1
| 201.247
| 47.1326
| 1.32778
| 3
| 1
| 24
| 78.16
|
CNC1(CC(=C)C2=CSC=C12)C=O
|
C=C1CC(C=O)(NC)c2cscc21
| false
|
CCC1(CC)CC(C)C2CCCC21
|
C=C1CCc2cscc21
| 193.271
| 54.7717
| 1.7786
| 3
| 1
| 24
| 29.1
|
CN1C=C(Cl)C(CC(N)CC#C)=C1
|
C#CCC(N)Cc1cn(C)cc1Cl
| false
|
CCCC(C)CC1CC(C)CC1C
|
c1cc[nH]c1
| 196.681
| 55.5524
| 1.5716
| 2
| 1
| 26
| 30.95
|
CCN1SC(=O)C(=C1)C1CC(C)O1
|
CCn1cc(C2CC(C)O2)c(=O)s1
| false
|
CCC1CC(C)C(C2CC(C)C2)C1
|
O=c1s[nH]cc1C1CCO1
| 199.275
| 52.158
| 1.7796
| 4
| 0
| 26
| 31.23
|
CONC(=S)NCCN(C)CC#C
|
C#CCN(C)CCNC(=S)NOC
| false
|
CCCC(C)CCCC(C)CCC
| 201.295
| 57.0754
| -0.4231
| 3
| 2
| 28
| 36.53
|
|
CC(OCCN(N=C)C(N)=S)C#N
|
C=NN(CCOC(C)C#N)C(N)=S
| false
|
CCC(C)CCCC(CC)C(C)C
| 200.267
| 54.0674
| 0.07628
| 4
| 1
| 25
| 74.64
|
|
O=S1(=O)C2CC3NC1CC3(C2)C#C
|
C#CC12CC3CC1NC(C2)S3(=O)=O
| false
|
CCC12CC3CC1CC(C2)C3(C)C
|
O=S1(=O)C2CC3CC1NC3C2
| 197.259
| 48.5365
| -0.1152
| 3
| 1
| 24
| 46.17
|
NNC(=O)CN=C1SNC(=C1)C#C
|
C#Cc1cc(=NCC(=O)NN)s[nH]1
| false
|
CCC(C)CCC1CCC(CC)C1
|
N=c1cc[nH]s1
| 196.235
| 49.3648
| -1.0519
| 4
| 3
| 21
| 83.27
|
CCN1CCNC2=C1SN=C2C=O
|
CCN1CCNc2c(C=O)nsc21
| false
|
CCC1CCC2C(CC)CCCC12
|
c1nsc2c1NCCN2
| 197.263
| 53.8782
| 1.2074
| 5
| 1
| 24
| 45.23
|
CC1(C)C(O)CC1S(=O)(=O)ON=C
|
C=NOS(=O)(=O)C1CC(O)C1(C)C
| false
|
CCCC(C)(C)C1CC(C)C1(C)C
|
C1CCC1
| 207.251
| 47.7466
| 0.1078
| 5
| 1
| 26
| 75.96
|
O=C1OC2=CSC(C=CC3CN13)=N2
|
O=C1Oc2csc(n2)C=CC2CN12
| false
|
CC1CC2CCC(CCC3CC13)C2
|
O=C1Oc2csc(n2)C=CC2CN12
| 194.215
| 47.666
| 1.3529
| 4
| 0
| 19
| 42.2
|
CC12CC(N)CC(C1)NNC(=S)N2
|
CC12CC(N)CC(C1)NNC(=S)N2
| true
|
CC1CCC2CC(C)CC(C)(C1)C2
|
S=C1NNC2CCCC(C2)N1
| 200.311
| 56.0245
| -0.3928
| 3
| 4
| 29
| 62.11
|
CC1CC(CC(=O)C2=NN=CS2)N1
|
CC1CC(CC(=O)c2nncs2)N1
| false
|
CC1CC(CC(C)C2CCCC2)C1
|
O=C(CC1CCN1)c1nncs1
| 197.263
| 49.8592
| 0.8613
| 5
| 1
| 24
| 54.88
|
CC1C2C(CC=NO)NNC(=S)N12
|
CC1C2C(CC=NO)NNC(=S)N12
| true
|
CCCCC1CCC(C)C2C(C)C12
|
S=C1NNCC2CN12
| 200.267
| 52.6419
| -0.3295
| 4
| 3
| 25
| 59.66
|
COC1CNC2C(=C)S(=O)(=O)C=C12
|
C=C1C2NCC(OC)C2=CS1(=O)=O
| false
|
CCC1CCC2C1CC(C)(C)C2C
|
C=C1C2NCCC2=CS1(=O)=O
| 201.247
| 48.7305
| -0.2008
| 4
| 1
| 24
| 55.4
|
C=C1CC2=C(CCO1)SC=C2C=O
|
C=C1Cc2c(C=O)csc2CCO1
| false
|
CCC1CCC2CCCC(C)CC12
|
C=C1Cc2ccsc2CCO1
| 194.255
| 52.2065
| 2.1895
| 3
| 0
| 23
| 26.3
|
OC1CC(C=C1C#C)S(=O)(=O)C=C
|
C#CC1=CC(S(=O)(=O)C=C)CC1O
| false
|
CCC1CC(C(C)(C)CC)CC1C
|
C1=CCCC1
| 198.243
| 50.4446
| 0.2375
| 3
| 1
| 23
| 54.37
|
C=CC1=C(C#C)C(=O)SN1CC=O
|
C#Cc1c(C=C)n(CC=O)sc1=O
| false
|
CCCC1CC(C)C(CC)C1CC
|
O=c1cc[nH]s1
| 193.227
| 52.669
| 0.733
| 4
| 0
| 20
| 39.07
|
CNC1C=CC(C)OS(=O)(=O)C1O
|
CNC1C=CC(C)OS(=O)(=O)C1O
| true
|
CCC1CCC(C)CC(C)(C)C1C
|
O=S1(=O)CCC=CCO1
| 207.251
| 47.4613
| -0.8025
| 5
| 2
| 26
| 75.63
|
OS(=O)(=O)C1CC2=CC=NC=C2O1
|
O=S(=O)(O)C1Cc2ccncc2O1
| false
|
CC(C)(C)C1CC2CCCCC2C1
|
c1cc2c(cn1)OCC2
| 201.203
| 43.9056
| 0.2304
| 4
| 1
| 20
| 76.49
|
CNC(C)C(=O)COC1=CC=CS1
|
CNC(C)C(=O)COc1cccs1
| false
|
CCC(C)C(C)CCC1CCCC1
|
c1ccsc1
| 199.275
| 53.3427
| 1.3039
| 4
| 1
| 26
| 38.33
|
NC1=CSC(=C1)C(=O)CCCC=O
|
Nc1csc(C(=O)CCCC=O)c1
| false
|
CCCCCC(C)C1CCC(C)C1
|
c1ccsc1
| 197.259
| 52.9769
| 1.8822
| 4
| 1
| 24
| 60.16
|
CC1C(C#N)C2NC3=NSN=C3C12
|
CC1C(C#N)C2Nc3nsnc3C12
| false
|
CCC1C(C)C2C3CCCC3CC12
|
C1CC2c3nsnc3NC12
| 192.247
| 48.3277
| 1.20528
| 5
| 1
| 21
| 61.6
|
CCCC(=N)N1CCC2=C1SN=N2
|
CCCC(=N)N1CCc2nnsc21
| false
|
CCCC(C)C1CCC2CCCC21
|
C1Cc2nnsc2N1
| 196.279
| 53.5937
| 1.67797
| 4
| 1
| 25
| 52.87
|
CN(C)C1=C(Cl)C(O)=C(NC=O)S1
|
CN(C)c1sc(NC=O)c(O)c1Cl
| false
|
CCCC1CC(C(C)C)C(C)C1C
|
c1ccsc1
| 220.681
| 55.0075
| 1.7414
| 4
| 2
| 22
| 52.57
|
O=S1(=O)ON=C2NCC3CCC12C3
|
O=S1(=O)ON=C2NCC3CCC21C3
| false
|
CC1(C)CCC2CCC3CCC21C3
|
O=S1(=O)ON=C2NCC3CCC21C3
| 202.235
| 45.5145
| -0.198
| 5
| 1
| 23
| 67.76
|
CC=CC(=CC=C)C1=CSC=C1O
|
C=CC=C(C=CC)c1cscc1O
| false
|
CCCC(CCC)C1CCCC1C
|
c1ccsc1
| 192.283
| 58.9718
| 3.5992
| 2
| 1
| 25
| 20.23
|
CC(N)C1=C2C3C(CC2=CS1)N3C
|
CC(N)c1scc2c1C1C(C2)N1C
| false
|
CC(C)C1CCC2CC3C(C)C3C21
|
c1scc2c1CC1NC21
| 194.303
| 54.9174
| 1.679
| 3
| 1
| 27
| 29.03
|
OC12CCC3(NS(=O)(=O)C1C23)C#C
|
C#CC12CCC3(O)C1C3S(=O)(=O)N2
| false
|
CCC12CCC3(C)C(C13)C(C)(C)C2
|
O=S1(=O)NC2CCC3C2C31
| 199.231
| 45.0813
| -1.1853
| 3
| 2
| 22
| 66.4
|
OC1=CSN=C1CCC(=C)C1CN1
|
C=C(CCc1nscc1O)C1CN1
| false
|
CC1CCCC1CCC(C)C1CC1
|
C=C(CCc1ccsn1)C1CN1
| 196.275
| 53.0305
| 1.3093
| 4
| 2
| 25
| 55.06
|
CCC(O)(C=C)C1NC1S(N)(=O)=O
|
C=CC(O)(CC)C1NC1S(N)(=O)=O
| false
|
CCC(C)(CC)C1CC1C(C)(C)C
|
C1CN1
| 206.267
| 49.2567
| -1.1001
| 4
| 3
| 27
| 102.33
|
CC(O)C(C)N1NC(=O)C(Cl)=C1O
|
CC(O)C(C)n1[nH]c(=O)c(Cl)c1O
| false
|
CC(C)C(C)C1CC(C)C(C)C1C
|
O=c1cc[nH][nH]1
| 206.629
| 48.1193
| 0.4772
| 4
| 3
| 24
| 78.25
|
CCC1C2OC3CC2C1S(=O)(=O)C3
|
CCC1C2OC3CC2C1S(=O)(=O)C3
| true
|
CCC1C2CC3CC2C1C(C)(C)C3
|
O=S1(=O)CC2CC3C(CC31)O2
| 202.275
| 48.1238
| 0.5969
| 3
| 0
| 27
| 43.37
|
CCC=C(N1C=CSC1=N)C(O)=O
|
CCC=C(C(=O)O)n1ccsc1=N
| false
|
CCCC(C(C)C)C1CCCC1C
|
N=c1[nH]ccs1
| 198.247
| 50.3635
| 1.36457
| 4
| 2
| 23
| 66.08
|
NC1=CC=C(S1)C1CC1(N)C(O)=O
|
Nc1ccc(C2CC2(N)C(=O)O)s1
| false
|
CC1CCC(C2CC2(C)C(C)C)C1
|
c1csc(C2CC2)c1
| 198.247
| 50.6436
| 0.5997
| 4
| 3
| 23
| 89.34
|
CC1C=CC2=NSN=C2C1C1CC1
|
CC1C=Cc2nsnc2C1C1CC1
| false
|
CC1CCC2CCCC2C1C1CC1
|
C1=Cc2nsnc2C(C2CC2)C1
| 192.287
| 53.572
| 2.6946
| 3
| 0
| 25
| 25.78
|
CC(O)(CN1SC(=O)OC1=N)C#C
|
C#CC(C)(O)Cn1sc(=O)oc1=N
| false
|
CCC(C)(C)CC1CC(C)CC1C
|
N=c1[nH]sc(=O)o1
| 200.219
| 46.1565
| -0.63353
| 6
| 2
| 21
| 79.22
|
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