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=CSC2=C1CC(=O)NCCC2
|
O=C1Cc2c(Cl)csc2CCCN1
| false
|
CC1CCCCC2CCC(C)C2C1
|
O=C1Cc2ccsc2CCCN1
| 215.705
| 54.3637
| 2.0064
| 2
| 1
| 23
| 29.1
|
CC1(CC2CCS2(=O)=O)COC1=O
|
CC1(CC2CCS2(=O)=O)COC1=O
| true
|
CC1CCC1(C)CC1CCC1(C)C
|
O=C1OCC1CC1CCS1(=O)=O
| 204.247
| 45.8748
| 0.1267
| 4
| 0
| 25
| 60.44
|
O=S1(=O)NCC2(CC2)N1CC1CC1
|
O=S1(=O)NCC2(CC2)N1CC1CC1
| true
|
CC1(C)CCC2(CC2)C1CC1CC1
|
O=S1(=O)NCC2(CC2)N1CC1CC1
| 202.279
| 48.3175
| 0.079
| 2
| 1
| 27
| 49.41
|
N=C1SNC2=C1CCC=C2C1CC1
|
N=c1s[nH]c2c1CCC=C2C1CC1
| false
|
CC1CCC2C1CCCC2C1CC1
|
N=c1s[nH]c2c1CCC=C2C1CC1
| 192.287
| 53.5464
| 2.29527
| 2
| 2
| 25
| 39.64
|
ON=C1N2CC2S(=O)(=O)CNC1=O
|
O=C1NCS(=O)(=O)C2CN2C1=NO
| false
|
CCC1C(C)CCC(C)(C)C2CC12
|
N=C1C(=O)NCS(=O)(=O)C2CN12
| 205.195
| 41.645
| -2.0821
| 5
| 2
| 20
| 98.84
|
CC1CNC2CC12COS(C)(=O)=O
|
CC1CNC2CC12COS(C)(=O)=O
| true
|
CC1CCC2CC12CCC(C)(C)C
|
C1CC2CC2N1
| 205.279
| 48.8005
| -0.0394
| 4
| 1
| 28
| 55.4
|
CC1CC(CCC=C)COS1(=O)=O
|
C=CCCC1COS(=O)(=O)C(C)C1
| false
|
CCCCC1CCC(C)(C)C(C)C1
|
O=S1(=O)CCCCO1
| 204.291
| 51.8718
| 1.7074
| 3
| 0
| 29
| 43.37
|
O=S1(=O)CCC2CC11OC(O2)C=C1
|
O=S1(=O)CCC2CC13C=CC(O2)O3
| false
|
CC1(C)CCC2CC3CCC1(C2)C3
|
O=S1(=O)CCC2CC13C=CC(O2)O3
| 202.231
| 44.6378
| 0.2026
| 4
| 0
| 23
| 52.6
|
CC1=CSC2=C1NCCC(=C)CC2
|
C=C1CCNc2c(C)csc2CC1
| false
|
CC1CCCC2C(C)CCC2CC1
|
C=C1CCNc2ccsc2CC1
| 193.315
| 59.6237
| 3.36092
| 2
| 1
| 28
| 12.03
|
CNCC1=CON2C(=O)SC(O)=C12
|
CNCc1con2c(=O)sc(O)c12
| false
|
CCCC1CCC2C(C)CC(C)C12
|
O=c1scc2ccon12
| 200.219
| 48.2385
| 0.379
| 6
| 2
| 21
| 66.88
|
O=C1SN=C2N1OC=CC2=CC#C
|
C#CC=C1C=COn2c1nsc2=O
| false
|
CCCC1CCCC2C(C)CCC12
|
C=C1C=COn2c1nsc2=O
| 192.199
| 48.904
| 0.2773
| 5
| 0
| 17
| 44.12
|
COC1C(CN)OC2=C1C(=O)NS2
|
COC1c2c(s[nH]c2=O)OC1CN
| false
|
CCC1CC2CCC(C)C2C1CC
|
O=c1[nH]sc2c1CCO2
| 202.235
| 48.1601
| -0.1564
| 5
| 2
| 23
| 77.34
|
NC12C3OC(C3C3=C1N=NS3)C2=C
|
C=C1C2OC3C2c2snnc2C13N
| false
|
CC1C2CC3C2C2CCCC2C13C
|
C=C1C2OC3C1c1nnsc1C23
| 193.231
| 46.3164
| 0.1265
| 5
| 1
| 20
| 61.03
|
COC=C(CO)C1=NC(C=O)=CS1
|
COC=C(CO)c1nc(C=O)cs1
| false
|
CCCC(CC)C1CCC(CC)C1
|
c1cscn1
| 199.231
| 49.5733
| 0.9352
| 5
| 1
| 22
| 59.42
|
CNN=C1SC(O)=C2C(CN12)OC
|
CNN=c1sc(O)c2n1CC2OC
| false
|
CCCC1CC(C)C2C(CC)CC12
|
N=c1scc2n1CC2
| 201.251
| 48.3465
| -0.0086
| 6
| 2
| 24
| 58.78
|
CC=CCC1=CC2=C(CC(=O)C2)S1
|
CC=CCc1cc2c(s1)CC(=O)C2
| false
|
CCCCC1CC2CC(C)CC2C1
|
O=C1Cc2ccsc2C1
| 192.283
| 55.252
| 2.5344
| 2
| 0
| 25
| 17.07
|
CCC(NC(=S)N(C)C=NO)C=C
|
C=CC(CC)NC(=S)N(C)C=NO
| false
|
CCCC(C)C(C)CC(CC)CC
| 201.295
| 58.0512
| 1.1748
| 3
| 2
| 28
| 47.86
|
|
NC1CC(C1)C1=CC=NNC(=S)N1
|
NC1CC(C2=CC=NNC(=S)N2)C1
| false
|
CC1CCCCC(C2CC(C)C2)C1
|
S=C1NN=CC=C(C2CCC2)N1
| 196.279
| 56.1438
| 0.0711
| 3
| 3
| 25
| 62.44
|
CC1=CNC(=S)NC(C)(CO)CO1
|
CC1=CNC(=S)NC(C)(CO)CO1
| true
|
CCC1(C)CCC(C)CCC(C)C1
|
S=C1NC=COCCN1
| 202.279
| 54.0692
| 0.093
| 3
| 3
| 27
| 53.52
|
C=CC1CCC2OC3=C(SN=C3)C12
|
C=CC1CCC2Oc3cnsc3C12
| false
|
CCC1CCC2CC3CCCC3C12
|
c1nsc2c1OC1CCCC21
| 193.271
| 52.192
| 2.5837
| 3
| 0
| 24
| 22.12
|
CC#CC1(CNC(=S)NC=N)CN1
|
CC#CC1(CNC(=S)NC=N)CN1
| true
|
CCCC(C)CCC1(CCC)CC1
|
C1CN1
| 196.279
| 56.7038
| -0.57713
| 3
| 4
| 25
| 69.85
|
CC1CC1OCOC1=C(O)SN=C1
|
CC1CC1OCOc1cnsc1O
| false
|
CC1CCCC1CCCC1CC1C
|
c1nscc1OCOC1CC1
| 201.247
| 47.9278
| 1.61
| 5
| 1
| 24
| 51.58
|
CCC1CCNCS(=O)(=O)C(=C)O1
|
C=C1OC(CC)CCNCS1(=O)=O
| false
|
CCC1CCCCC(C)(C)C(C)C1
|
C=C1OCCCNCS1(=O)=O
| 205.279
| 50.7105
| 0.6184
| 4
| 1
| 28
| 55.4
|
CC(CN)CC1=CCNC(=S)N1C
|
CC(CN)CC1=CCNC(=S)N1C
| true
|
CCC(C)CC1CCCC(C)C1C
|
S=C1NC=CCN1
| 199.323
| 59.2821
| 0.6751
| 2
| 2
| 30
| 41.29
|
NC(=N)COC12CC1NCS2(=O)=O
|
N=C(N)COC12CC1NCS2(=O)=O
| false
|
CC(C)CCC12CC1CCC2(C)C
|
O=S1(=O)CNC2CC21
| 205.239
| 45.9246
| -1.61693
| 5
| 3
| 24
| 105.27
|
CN1CC2C3OCCC3NN2C1=S
|
CN1CC2C3OCCC3NN2C1=S
| true
|
CC1CC2C3CCCC3CC2C1C
|
S=C1NCC2C3OCCC3NN12
| 199.279
| 52.1357
| -0.437
| 3
| 1
| 26
| 27.74
|
CC(NC=O)=C1CCS(=O)(=O)C1O
|
CC(NC=O)=C1CCS(=O)(=O)C1O
| true
|
CCCC(C)C1CCC(C)(C)C1C
|
C=C1CCS(=O)(=O)C1
| 205.235
| 46.3103
| -0.8567
| 4
| 2
| 24
| 83.47
|
CC12C(CC(CO)C1O)N2C(N)=S
|
CC12C(O)C(CO)CC1N2C(N)=S
| false
|
CCC1CC2C(C(C)C)C2(C)C1C
|
C1CC2NC2C1
| 202.279
| 52.017
| -0.954
| 3
| 3
| 27
| 69.49
|
COC(C)=CC1=NSC(C)=C1CN
|
COC(C)=Cc1nsc(C)c1CN
| false
|
CCC(C)CC1CCC(C)C1CC
|
c1cnsc1
| 198.291
| 55.4024
| 1.91742
| 4
| 1
| 27
| 48.14
|
CC1(NS(=O)(=O)N(O)C1C#N)C#C
|
C#CC1(C)NS(=O)(=O)N(O)C1C#N
| false
|
CCC1C(C)C(C)(C)CC1(C)CC
|
O=S1(=O)NCCN1
| 201.207
| 42.32
| -1.19032
| 4
| 2
| 20
| 93.43
|
CC1=CC(CO)C2=C1C(N)=C(C)S2
|
CC1=CC(CO)c2sc(C)c(N)c21
| false
|
CCC1CC(C)C2C(C)C(C)CC12
|
C1=Cc2ccsc2C1
| 195.287
| 56.9462
| 2.13152
| 3
| 2
| 26
| 46.25
|
NC(=N)S(=O)(=O)CC1=CC(=N)NC1
|
N=C1C=C(CS(=O)(=O)C(=N)N)CN1
| false
|
CC1CCC(CC(C)(C)C(C)C)C1
|
N=C1C=CCN1
| 202.239
| 49.5133
| -1.19846
| 4
| 4
| 23
| 119.89
|
CCC1CN(CC)NC(=S)N2CC12
|
CCC1CN(CC)NC(=S)N2CC12
| true
|
CCC1CC(C)C2CC2C(CC)C1
|
S=C1NNCCC2CN12
| 199.323
| 57.2557
| 0.8218
| 2
| 1
| 30
| 18.28
|
N=CN1N=CCC1CS(=O)(=O)C#C
|
C#CS(=O)(=O)CC1CC=NN1C=N
| false
|
CCC1CCCC1CC(C)(C)CC
|
C1=NNCC1
| 199.235
| 50.1395
| -0.34093
| 4
| 1
| 22
| 73.59
|
CC1(CC=CO1)S(=O)(=O)C#CC=C
|
C=CC#CS(=O)(=O)C1(C)CC=CO1
| false
|
CCCCC(C)(C)C1(C)CCCC1
|
C1=COCC1
| 198.243
| 50.1398
| 1.1983
| 3
| 0
| 23
| 43.37
|
CCC1=CN(N)C=C(Cl)C1=NN=C
|
C=NN=c1c(Cl)cn(N)cc1CC
| false
|
CCCC1C(C)CC(C)CC1CC
|
N=c1cc[nH]cc1
| 198.657
| 54.0824
| 0.934
| 4
| 1
| 24
| 55.67
|
CN1CCC=CCOC2=CSC=C12
|
CN1CCC=CCOc2cscc21
| false
|
CC1CCCCCCC2CCCC12
|
C1=CCOc2cscc2NCC1
| 195.287
| 56.841
| 2.523
| 3
| 0
| 26
| 12.47
|
CCC1N2CC(C)C2C2=C1N=CS2
|
CCC1c2ncsc2C2C(C)CN12
| false
|
CCC1C2CCCC2C2C(C)CC12
|
c1nc2c(s1)C1CCN1C2
| 194.303
| 53.757
| 2.6006
| 3
| 0
| 27
| 16.13
|
NC1=C2C(C=O)C=CN2C(S1)=NO
|
Nc1sc(=NO)n2c1C(C=O)C=C2
| false
|
CCC1CC(C)C2C(CC)CCC12
|
N=c1scc2n1C=CC2
| 197.219
| 48.2059
| 0.1885
| 6
| 2
| 20
| 80.61
|
CC1NS(=O)(=O)CCC1C#CC#N
|
CC1NS(=O)(=O)CCC1C#CC#N
| true
|
CCCCC1CCC(C)(C)CC1C
|
O=S1(=O)CCCCN1
| 198.247
| 47.8805
| -0.15882
| 3
| 1
| 23
| 69.96
|
CC1=CC(C=O)C2=C1SC(O)=C2Cl
|
CC1=CC(C=O)c2c1sc(O)c2Cl
| false
|
CCC1CC(C)C2CC(C)C(C)C12
|
C1=Cc2sccc2C1
| 214.673
| 53.4498
| 2.8065
| 3
| 1
| 20
| 37.3
|
CC1CC2OC(C3(O)CC23)S1(=O)=O
|
CC1CC2OC(C3(O)CC23)S1(=O)=O
| true
|
CC1CC2CC(C1(C)C)C1(C)CC21
|
O=S1(=O)CCC2OC1C1CC21
| 204.247
| 44.7166
| -0.3307
| 4
| 1
| 25
| 63.6
|
O=S1(=O)C2C3NC4C3C(C#C)N2C14
|
C#CC1C2C3NC2C2N1C3S2(=O)=O
| false
|
CCC1C2C3CC2C2C1C3C2(C)C
|
O=S1(=O)C2C3NC4C3CN2C41
| 196.231
| 45.1575
| -1.6454
| 4
| 1
| 21
| 49.41
|
CC1C=CS(=O)(=O)CN1C(=N)C#N
|
CC1C=CS(=O)(=O)CN1C(=N)C#N
| true
|
CCC(C)C1CC(C)(C)CCC1C
|
O=S1(=O)C=CCNC1
| 199.235
| 47.5675
| 0.07735
| 4
| 1
| 22
| 85.02
|
NC(C1C=NN=C1)C1=CC(Cl)=CS1
|
NC(c1cc(Cl)cs1)C1C=NN=C1
| false
|
CC1CCC(C(C)C2CCCC2)C1
|
C1=NN=CC1Cc1cccs1
| 213.693
| 56.7314
| 2.0877
| 4
| 1
| 21
| 50.74
|
CN=C(C(O)CO)N1CCS1(=O)=O
|
CN=C(C(O)CO)N1CCS1(=O)=O
| true
|
CCC(C)C(CC)C1CCC1(C)C
|
O=S1(=O)CCN1
| 208.239
| 46.9444
| -1.9867
| 5
| 2
| 25
| 90.2
|
CN=C1CS(=O)(=O)CC2CC2ON1
|
CN=C1CS(=O)(=O)CC2CC2ON1
| true
|
CCC1CCC2CC2CC(C)(C)C1
|
N=C1CS(=O)(=O)CC2CC2ON1
| 204.251
| 48.1285
| -0.6472
| 4
| 1
| 25
| 67.76
|
CNC1=NC(C(C)N)=C(C)C=C1Cl
|
CNc1nc(C(C)N)c(C)cc1Cl
| false
|
CCC1CC(C(C)C)C(C)CC1C
|
c1ccncc1
| 199.685
| 56.1331
| 2.10482
| 3
| 2
| 27
| 50.94
|
NC1CCC2=C(SN=C2)C=C1C#C
|
C#CC1=Cc2sncc2CCC1N
| false
|
CCC1CC2CCCC2CCC1C
|
C1=Cc2sncc2CCC1
| 190.271
| 55.2204
| 1.4332
| 3
| 1
| 23
| 38.91
|
CNC1=C(C)SC(OC)=C1CCN
|
CNc1c(C)sc(OC)c1CCN
| false
|
CCCC1C(CC)CC(C)C1CC
|
c1ccsc1
| 200.307
| 57.9131
| 1.60802
| 4
| 2
| 29
| 47.28
|
CC1=C2SC=CN2C2=C1C=NN2N
|
Cc1c2cnn(N)c2n2ccsc12
| false
|
CC1CCC2C(C)C3CCCC3C12
|
c1cn2c(cc3cn[nH]c32)s1
| 192.247
| 53.4524
| 1.37272
| 5
| 1
| 21
| 48.25
|
CC(=O)OC(=C)C1=C(N)SC(=O)N1
|
C=C(OC(C)=O)c1[nH]c(=O)sc1N
| false
|
CC(C)CC(C)C1CC(C)CC1C
|
O=c1[nH]ccs1
| 200.219
| 50.1521
| 0.5524
| 5
| 2
| 21
| 85.18
|
CC1(NC2CCC(=O)C12)S(C)(=O)=O
|
CC1(S(C)(=O)=O)NC2CCC(=O)C21
| false
|
CC1CCC2CC(C)(C(C)(C)C)C12
|
O=C1CCC2NCC12
| 203.263
| 47.9035
| -0.3019
| 4
| 1
| 26
| 63.24
|
CNN1C(=S)NOCC(C=O)=C1C
|
CNN1C(=S)NOCC(C=O)=C1C
| true
|
CCC1CCCC(C)C(CC)C1C
|
S=C1NC=CCON1
| 201.251
| 51.3484
| -0.2846
| 4
| 2
| 24
| 53.6
|
O1N2C=CC=C2C=C1C1=NC=NS1
|
c1cc2cc(-c3ncns3)on2c1
| false
|
C1CCC(C2CC3CCCC3C2)C1
|
c1cc2cc(-c3ncns3)on2c1
| 191.215
| 48.566
| 2.0508
| 5
| 0
| 18
| 43.33
|
C=C1OC2C(=O)NC=NC1S2(=O)=O
|
C=C1OC2C(=O)NC=NC1S2(=O)=O
| true
|
CC1CC2C(C)CCCC1C2(C)C
|
C=C1OC2C(=O)NC=NC1S2(=O)=O
| 202.191
| 43.3555
| -1.2446
| 5
| 1
| 19
| 84.83
|
CC1=COCC1N1OC=NNC1=S
|
CC1=COCC1N1OC=NNC1=S
| true
|
CC1CCCCC1C1CCCC1C
|
S=C1NN=CON1C1C=COC1
| 199.235
| 50.6467
| 0.354
| 4
| 1
| 22
| 46.09
|
CCCS(=O)(=O)C1C(C)C(=O)N1C
|
CCCS(=O)(=O)C1C(C)C(=O)N1C
| true
|
CCCC(C)(C)C1C(C)C(C)C1C
|
O=C1CCN1
| 205.279
| 49.7998
| 0.2454
| 3
| 0
| 28
| 54.45
|
NC12C(CNNC1=O)=COS2(=O)=O
|
NC12C(=O)NNCC1=COS2(=O)=O
| false
|
CC1CCCC2CCC(C)(C)C12C
|
O=C1NNCC2=COS(=O)(=O)C12
| 205.195
| 41.1516
| -2.4803
| 6
| 3
| 20
| 110.52
|
CC1(C)C(CN)N1C1=CSNC1=O
|
CC1(C)C(CN)N1c1cs[nH]c1=O
| false
|
CCC1C(C2CCCC2C)C1(C)C
|
O=c1[nH]scc1N1CC1
| 199.279
| 54.3401
| 0.3623
| 4
| 2
| 26
| 61.89
|
CNC(=S)N(C)C1C=CCON=C1
|
CNC(=S)N(C)C1C=CCON=C1
| true
|
CCC(C)C(C)C1CCCCCC1
|
C1=CCON=CC1
| 199.279
| 56.7927
| 0.3633
| 3
| 1
| 26
| 36.86
|
CC(=C)C1=C(O)C2=C(OCCO2)S1
|
C=C(C)c1sc2c(c1O)OCCO2
| false
|
CC(C)C1CC2CCCCC2C1C
|
c1cc2c(s1)OCCO2
| 198.243
| 51.6818
| 2.258
| 4
| 1
| 23
| 38.69
|
OC1=CC(=CN1)C1=C(C=NS1)C#C
|
C#Cc1cnsc1-c1c[nH]c(O)c1
| false
|
CCC1CCCC1C1CCC(C)C1
|
c1cc(-c2cc[nH]c2)sn1
| 190.227
| 51.5005
| 1.8251
| 3
| 2
| 19
| 48.91
|
O=S1(=O)CC#CCC2=CC=C(N1)O2
|
O=S1(=O)CC#CCc2ccc(o2)N1
| false
|
CC1(C)CCCCC2CCC(C2)C1
|
O=S1(=O)CC#CCc2ccc(o2)N1
| 197.215
| 47.5975
| 0.5808
| 3
| 1
| 20
| 59.31
|
O=S1(=O)COC2(CC#N)CC12C#N
|
N#CCC12CC1(C#N)S(=O)(=O)CO2
| false
|
CCCC12CCC(C)(C)C1(CC)C2
|
O=S1(=O)COC2CC21
| 198.203
| 40.7938
| -0.29254
| 5
| 0
| 19
| 90.95
|
CC1(O)COS(=O)(=O)CNN=C1N
|
CC1(O)COS(=O)(=O)CNN=C1N
| true
|
CC1CCCC(C)(C)CCC1(C)C
|
O=S1(=O)CNN=CCCO1
| 209.227
| 45.1207
| -2.0833
| 7
| 3
| 24
| 114.01
|
CNC12CC1S(=O)(=O)C1=C2N=NN1
|
CNC12CC1S(=O)(=O)c1[nH]nnc12
| false
|
CCC12CC1C(C)(C)C1CCCC12
|
O=S1(=O)c2[nH]nnc2C2CC21
| 200.223
| 42.7112
| -1.221
| 5
| 2
| 21
| 87.74
|
CC1(CS(=O)(=O)N1N)C1=CNC=N1
|
CC1(c2c[nH]cn2)CS(=O)(=O)N1N
| false
|
CC1C(C)(C)CC1(C)C1CCCC1
|
O=S1(=O)CC(c2c[nH]cn2)N1
| 202.239
| 45.7529
| -0.856
| 4
| 2
| 23
| 92.08
|
CC(C)=C1C2(CC2)C2OC2S1(=O)=O
|
CC(C)=C1C2(CC2)C2OC2S1(=O)=O
| true
|
CC(C)C1C(C)(C)C2CC2C12CC2
|
C=C1C2(CC2)C2OC2S1(=O)=O
| 200.259
| 47.6218
| 1.2138
| 3
| 0
| 25
| 46.67
|
CN(C)C(=N)CC1=CC(Cl)=C(N)N1
|
CN(C)C(=N)Cc1cc(Cl)c(N)[nH]1
| false
|
CC(C)C(C)CC1CC(C)C(C)C1
|
c1cc[nH]c1
| 200.673
| 55.3328
| 1.33167
| 2
| 3
| 26
| 68.9
|
COC1=C2CN(C)C(C=O)C2=NS1
|
COc1snc2c1CN(C)C2C=O
| false
|
CCC1CCC2C(CC)C(C)CC12
|
c1snc2c1CNC2
| 198.247
| 48.938
| 0.8371
| 5
| 0
| 23
| 42.43
|
NN=C1CCNC1C1=NSC(O)=C1
|
NN=C1CCNC1c1cc(O)sn1
| false
|
CCC1CCCC1C1CCC(C)C1
|
N=C1CCNC1c1ccsn1
| 198.251
| 50.7619
| 0.1978
| 6
| 3
| 23
| 83.53
|
COC(C(O)CN)C1=NC(C)=NS1
|
COC(c1nc(C)ns1)C(O)CN
| false
|
CCC(C)C(CC)C1CCC(C)C1
|
c1ncsn1
| 203.267
| 49.4572
| -0.14638
| 6
| 2
| 26
| 81.26
|
NCC1=CSC2=C1C(O)S(=O)(=O)N2
|
NCc1csc2c1C(O)S(=O)(=O)N2
| false
|
CCC1CCC2CC(C)(C)C(C)C12
|
O=S1(=O)Cc2ccsc2N1
| 220.275
| 49.7127
| -0.047
| 5
| 3
| 21
| 92.42
|
CON=C1NC2=COC=C(Cl)C2=N1
|
CON=c1nc2c(Cl)cocc-2[nH]1
| false
|
CCCC1CC2CCCC(C)C2C1
|
N=c1nc2ccocc-2[nH]1
| 199.597
| 45.0577
| 1.223
| 4
| 1
| 19
| 63.41
|
NC1C(N)C1C1=CC=C(Cl)C(O)=C1
|
NC1C(N)C1c1ccc(Cl)c(O)c1
| false
|
CC1CCC(C2C(C)C2C)CC1C
|
c1ccc(C2CC2)cc1
| 198.653
| 51.8086
| 0.7974
| 3
| 3
| 24
| 72.27
|
O=S1(=O)OC2C3NCC(C2C#N)C13
|
N#CC1C2CNC3C1OS(=O)(=O)C23
| false
|
CCC1C2CC(C)(C)C3C1CCC23
|
O=S1(=O)OC2CC3CNC2C31
| 200.219
| 41.9645
| -1.17502
| 5
| 1
| 21
| 79.19
|
CNC1=CC2=C(CC(=C)C2)C=C1Cl
|
C=C1Cc2cc(Cl)c(NC)cc2C1
| false
|
CCC1CC2CC(C)CC2CC1C
|
C=C1Cc2ccccc2C1
| 193.677
| 57.5467
| 3.0365
| 1
| 1
| 25
| 12.03
|
CNN(C=C)C=NC1=CC=C(O)S1
|
C=CN(C=Nc1ccc(O)s1)NC
| false
|
CCC(CC)CCC1CCC(C)C1
|
c1ccsc1
| 197.263
| 55.2315
| 1.6934
| 4
| 2
| 24
| 47.86
|
CN(CC(N)C1(C)CO1)S(C)(=O)=O
|
CN(CC(N)C1(C)CO1)S(C)(=O)=O
| true
|
CC(CC(C)C1(C)CC1)C(C)(C)C
|
C1CO1
| 208.283
| 49.8062
| -1.006
| 4
| 1
| 29
| 75.93
|
COC(C)CC1CN1C1=CN=NS1
|
COC(C)CC1CN1c1cnns1
| false
|
CCC(C)CC1CC1C1CCCC1
|
c1nnsc1N1CC1
| 199.279
| 52.131
| 1.1517
| 5
| 0
| 26
| 38.02
|
CC(C1C(C)C1C=C)S(=O)(=O)C=O
|
C=CC1C(C)C1C(C)S(=O)(=O)C=O
| false
|
CCC1C(C)C1C(C)C(C)(C)CC
|
C1CC1
| 202.275
| 51.4733
| 1.048
| 3
| 0
| 27
| 51.21
|
NN=C1C=CC=C(C=C1Cl)N1CC1
|
NN=c1cccc(N2CC2)cc1Cl
| false
|
CCC1CCCC(C2CC2)CC1C
|
N=c1cccc(N2CC2)cc1
| 195.653
| 53.4154
| 0.9344
| 3
| 1
| 23
| 41.39
|
CC(OC1=CN=CS1)S(=O)(=O)C=C
|
C=CS(=O)(=O)C(C)Oc1cncs1
| false
|
CCC(C)(C)C(C)CC1CCCC1
|
c1cscn1
| 219.287
| 51.3208
| 1.4262
| 5
| 0
| 22
| 56.26
|
CC1(C)C2(O)CC2C(C#N)S1(=O)=O
|
CC1(C)C2(O)CC2C(C#N)S1(=O)=O
| true
|
CCC1C2CC2(C)C(C)(C)C1(C)C
|
O=S1(=O)CC2CC2C1
| 201.247
| 45.4566
| -0.16342
| 4
| 1
| 24
| 78.16
|
CC(=N)N1C(=C)C(O)C=CS1(=O)=O
|
C=C1C(O)C=CS(=O)(=O)N1C(C)=N
| false
|
CC(C)C1C(C)C(C)CCC1(C)C
|
C=C1CC=CS(=O)(=O)N1
| 202.235
| 48.4463
| 0.01727
| 4
| 2
| 23
| 81.46
|
CC12CC11C(CO)C=NN1C(=S)N2
|
CC12CC13C(CO)C=NN3C(=S)N2
| false
|
CCC1CCC2C(C)CC3(C)CC123
|
S=C1NC2CC23CC=NN13
| 197.263
| 52.3935
| -0.3144
| 3
| 2
| 24
| 47.86
|
CC1NC(=O)C2=C1C(Cl)=C(C)N2N
|
Cc1c(Cl)c2c(n1N)C(=O)NC2C
| false
|
CC1CC(C)C2C(C)C(C)C(C)C12
|
O=C1NCc2cc[nH]c21
| 199.641
| 50.2106
| 0.96812
| 3
| 2
| 23
| 60.05
|
CN1C2C1(C)C(=CS2(=O)=O)C(N)=N
|
CN1C2C1(C)C(C(=N)N)=CS2(=O)=O
| false
|
CC(C)C1CC(C)(C)C2C(C)C12C
|
O=S1(=O)C=CC2NC21
| 201.251
| 48.8729
| -0.73513
| 4
| 2
| 24
| 87.02
|
OC12C(CCOC1=C)C1=CSN=C21
|
C=C1OCCC2c3csnc3C12O
| false
|
CC1CCCC2C3CCCC3C12C
|
C=C1OCCC2c3csnc3C12
| 195.243
| 48.4608
| 1.3619
| 4
| 1
| 22
| 42.35
|
COC1CC(CO)(CS(C)(=O)=O)C1
|
COC1CC(CO)(CS(C)(=O)=O)C1
| true
|
CCC1CC(CC)(CC(C)(C)C)C1
|
C1CCC1
| 208.279
| 49.2606
| -0.1815
| 4
| 1
| 29
| 63.6
|
O=S1(=O)C2CC3C4NC2COC1C34
|
O=S1(=O)C2CC3C4NC2COC1C34
| true
|
CC1(C)C2CC3C4CC2CCC1C43
|
O=S1(=O)C2CC3C4NC2COC1C34
| 201.247
| 44.7565
| -0.8838
| 4
| 1
| 24
| 55.4
|
OC12CC1N=CNN=COS2(=O)=O
|
O=S1(=O)OC=NNC=NC2CC21O
| false
|
CC1(C)CCCCCCC2CC21C
|
O=S1(=O)OC=NNC=NC2CC21
| 205.195
| 43.4793
| -1.6315
| 7
| 2
| 20
| 100.35
|
CN1CC2(CC2N(C=N)C1=S)C=C
|
C=CC12CC1N(C=N)C(=S)N(C)C2
| false
|
CCC1C(C)C(C)CC2(CC)CC12
|
S=C1NCC2CC2N1
| 195.291
| 56.8857
| 1.07047
| 2
| 1
| 26
| 30.33
|
CCC1=CC2C(C)C2S(=O)(=O)OC1
|
CCC1=CC2C(C)C2S(=O)(=O)OC1
| true
|
CCC1CCC(C)(C)C2C(C)C2C1
|
O=S1(=O)OCC=CC2CC21
| 202.275
| 49.6878
| 1.3173
| 3
| 0
| 27
| 43.37
|
ON=C1NCC2=CS(=O)(=O)C(=O)C12
|
O=C1C2C(=CS1(=O)=O)CNC2=NO
| false
|
CCC1CCC2CC(C)(C)C(C)C12
|
N=C1NCC2=CS(=O)(=O)C(=O)C12
| 202.191
| 42.724
| -1.1676
| 5
| 2
| 19
| 95.83
|
CCC(CC)ON(C)S(=O)(=O)C#N
|
CCC(CC)ON(C)S(=O)(=O)C#N
| true
|
CCC(CC)CC(C)C(C)(C)CC
| 206.267
| 47.7508
| 0.84928
| 4
| 0
| 27
| 70.4
|
|
NN=CC1=C(C2CN2)S(=O)(=O)N=C1
|
NN=CC1=C(C2CN2)S(=O)(=O)N=C1
| true
|
CCCC1CCC(C)(C)C1C1CC1
|
O=S1(=O)N=CC=C1C1CN1
| 200.223
| 48.9079
| -1.429
| 5
| 2
| 21
| 106.82
|
ON=CCC1CCN=C2SNC=C12
|
ON=CCC1CCN=C2SNC=C21
| false
|
CCCCC1CCCC2CCCC12
|
C1=C2CCCN=C2SN1
| 197.263
| 54.1142
| 1.3902
| 5
| 2
| 24
| 56.98
|
CNCC1(C)OC(C)C2=C1N=CS2
|
CNCC1(C)OC(C)c2scnc21
| false
|
CCCC1(C)CC(C)C2CCCC21
|
c1nc2c(s1)COC2
| 198.291
| 52.8927
| 1.6689
| 4
| 1
| 27
| 34.15
|
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