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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(O)C1C2COS(=O)(=O)C1C2N
|
CC(O)C1C2COS(=O)(=O)C1C2N
| true
|
CC(C)C1C2CCC(C)(C)C1C2C
|
O=S1(=O)OCC2CC1C2
| 207.251
| 45.296
| -1.3309
| 5
| 2
| 26
| 89.62
|
CN1CC2NC(=N)CC2N(C)C1=S
|
CN1CC2NC(=N)CC2N(C)C1=S
| true
|
CC1CC2CC(C)C(C)C(C)C2C1
|
N=C1CC2NC(=S)NCC2N1
| 198.295
| 56.0464
| -0.14373
| 2
| 2
| 27
| 42.36
|
CCC1CC2ONC(=S)NC1C2=O
|
CCC1CC2ONC(=S)NC1C2=O
| true
|
CCC1CC2CCC(C)CC1C2C
|
O=C1C2CCC1ONC(=S)N2
| 200.263
| 50.9354
| 0.1319
| 3
| 2
| 25
| 50.36
|
CC1CC2=C(C1)C(N(C)C)=C(O)S2
|
CC1Cc2sc(O)c(N(C)C)c2C1
| false
|
CC1CC2CC(C)C(C(C)C)C2C1
|
c1cc2c(s1)CCC2
| 197.303
| 56.8828
| 2.2544
| 3
| 1
| 28
| 23.47
|
COC1CC2CC22NC(=S)NOC12
|
COC1CC2CC23NC(=S)NOC13
| false
|
CCC1CC2CC23CC(C)CCC13
|
S=C1NOC2CCC3CC32N1
| 200.263
| 49.9944
| -0.0583
| 3
| 2
| 25
| 42.52
|
OCC(=NN1CCCS1(=O)=O)C#C
|
C#CC(CO)=NN1CCCS1(=O)=O
| false
|
CCC(CC)CC1CCCC1(C)C
|
O=S1(=O)CCCN1
| 202.235
| 48.4636
| -0.9966
| 4
| 1
| 23
| 69.97
|
OCC=CC1CON2SC=NC2=N1
|
OCC=CC1CON2SC=NC2=N1
| true
|
CCCCC1CCC2CCCC2C1
|
C1=NC2=NCCON2S1
| 199.235
| 51.3228
| 0.1968
| 6
| 1
| 22
| 57.42
|
CC1=NOC(O1)C1=CN(O)C=C1Cl
|
CC1=NOC(c2cn(O)cc2Cl)O1
| false
|
CC1CCC(C2CC(C)CC2C)C1
|
C1=NOC(c2cc[nH]c2)O1
| 202.597
| 44.6465
| 1.7576
| 5
| 1
| 20
| 55.98
|
COC=CC(=C)N1C=C(Cl)C=C1N
|
C=C(C=COC)n1cc(Cl)cc1N
| false
|
CCCCC(C)C1CC(C)CC1C
|
c1cc[nH]c1
| 198.653
| 55.3334
| 2.3545
| 3
| 1
| 24
| 40.18
|
CCOC1=C(N)SC=C1N(C)C=O
|
CCOc1c(N(C)C=O)csc1N
| false
|
CCCC1C(C)CCC1C(C)CC
|
c1ccsc1
| 200.263
| 54.3674
| 1.3216
| 4
| 1
| 25
| 55.56
|
COC1C2CCC(NC2=O)S1(=O)=O
|
COC1C2CCC(NC2=O)S1(=O)=O
| true
|
CCC1C2CCC(CC2C)C1(C)C
|
O=C1NC2CCC1CS2(=O)=O
| 205.235
| 44.3715
| -0.7604
| 4
| 1
| 24
| 72.47
|
CN(C=N)C1=CC(C=CNO)=CS1
|
CN(C=N)c1cc(C=CNO)cs1
| false
|
CCCCC1CCC(C(C)CC)C1
|
c1ccsc1
| 197.263
| 55.4619
| 1.74087
| 4
| 3
| 24
| 59.35
|
C=C1CCS(=O)(=O)C2C1N2NC=N
|
C=C1CCS(=O)(=O)C2C1N2NC=N
| true
|
CCCC1C2C(C)CCC(C)(C)C12
|
C=C1CCS(=O)(=O)C2NC12
| 201.251
| 48.8782
| -0.51693
| 4
| 2
| 24
| 73.03
|
CN1SC(O)=C(C2C=NN=C2)C1=N
|
Cn1sc(O)c(C2C=NN=C2)c1=N
| false
|
CC1CC(C)C(C2CCCC2)C1C
|
N=c1[nH]scc1C1C=NN=C1
| 196.235
| 50.5345
| 0.42547
| 6
| 2
| 21
| 73.73
|
CC1CN1C1=C(CC=O)C=C(O)S1
|
CC1CN1c1sc(O)cc1CC=O
| false
|
CCCC1CC(C)CC1C1CC1C
|
c1csc(N2CC2)c1
| 197.259
| 52.5598
| 1.4036
| 4
| 1
| 24
| 40.31
|
CC(NN=C1ONC(C)=C1Cl)C=O
|
Cc1[nH]oc(=NNC(C)C=O)c1Cl
| false
|
CCC(C)CCC1CCC(C)C1C
|
N=c1cc[nH]o1
| 203.629
| 47.0304
| 0.56222
| 4
| 2
| 23
| 70.39
|
NC(=O)C1=CC2=C(SC=N2)C(O)C1
|
NC(=O)C1=Cc2ncsc2C(O)C1
| false
|
CC(C)C1CC(C)C2CCCC2C1
|
C1=Cc2ncsc2CC1
| 196.231
| 48.8622
| 0.4489
| 4
| 2
| 21
| 76.21
|
COS(=O)(=O)CCC1C2ON=CC12
|
COS(=O)(=O)CCC1C2C=NOC21
| false
|
CCC(C)(C)CCC1C2CCCC21
|
C1=NOC2CC12
| 205.235
| 45.7578
| -0.0167
| 5
| 0
| 24
| 64.96
|
C=CC(C#C)=C1CCOS(=O)(=O)N1
|
C#CC(C=C)=C1CCOS(=O)(=O)N1
| false
|
CCC(CC)C1CCCC(C)(C)C1
|
C=C1CCOS(=O)(=O)N1
| 199.231
| 48.6805
| 0.3144
| 3
| 1
| 22
| 55.4
|
CCC1=C(CC2=COCO2)N=NS1
|
CCc1snnc1CC1=COCO1
| false
|
CCC1CCCC1CC1CCCC1
|
C1=C(Cc2csnn2)OCO1
| 198.247
| 48.111
| 1.4887
| 5
| 0
| 23
| 44.24
|
CC1C2C=CC(COS1(=O)=O)C2N
|
CC1C2C=CC(COS1(=O)=O)C2N
| true
|
CC1C2CCC1C(C)C(C)(C)CC2
|
O=S1(=O)CC2C=CC(CO1)C2
| 203.263
| 48.4292
| -0.1356
| 4
| 1
| 26
| 69.39
|
CC1(CC2(O)COS(=O)(=O)C12)C#N
|
CC1(C#N)CC2(O)COS(=O)(=O)C12
| false
|
CCC1(C)CC2(C)CCC(C)(C)C12
|
O=S1(=O)OCC2CCC21
| 203.219
| 41.9466
| -0.62032
| 5
| 1
| 22
| 87.39
|
CC1=CN(C(N)=S)C(=CCO)C1N
|
CC1=CN(C(N)=S)C(=CCO)C1N
| true
|
CCCC1C(C)C(C)CC1C(C)C
|
C=C1CC=CN1
| 199.279
| 55.5256
| -0.3471
| 3
| 3
| 26
| 75.51
|
CC1=NSC=C1CCC1=CCNC1
|
Cc1nscc1CCC1=CCNC1
| false
|
CC1CCCC1CCC1CCCC1
|
C1=C(CCc2cnsc2)CNC1
| 194.303
| 56.1247
| 1.91372
| 3
| 1
| 27
| 24.92
|
CC(CO)N1CS(=O)(=O)C1(C)CO
|
CC(CO)N1CS(=O)(=O)C1(C)CO
| true
|
CCC(C)C1CC(C)(C)C1(C)CC
|
O=S1(=O)CNC1
| 209.267
| 47.6644
| -1.2364
| 5
| 2
| 28
| 77.84
|
CN1CC2(C)CS(=O)(=O)C(=C)CC12
|
C=C1CC2N(C)CC2(C)CS1(=O)=O
| false
|
CC1CC2(C)CC(C)(C)C(C)CC12
|
C=C1CC2NCC2CS1(=O)=O
| 201.291
| 52.0688
| 0.6389
| 3
| 0
| 28
| 37.38
|
O=C1SN2OC3COC4CC34C2=N1
|
O=c1nc2n(s1)OC1COC3CC231
| false
|
CC1CC2CC3CCC4CC34C2C1
|
O=c1nc2n(s1)OC1COC3CC231
| 198.203
| 42.777
| -0.8441
| 6
| 0
| 19
| 53.35
|
CC1=C(Cl)C(=CN1S(C)(=O)=O)C#N
|
Cc1c(Cl)c(C#N)cn1S(C)(=O)=O
| false
|
CCC1CC(C(C)(C)C)C(C)C1C
|
c1cc[nH]c1
| 218.665
| 49.1358
| 1.1293
| 4
| 0
| 20
| 62.86
|
CC(=O)C1CC(CO)NC(=S)NN1
|
CC(=O)C1CC(CO)NC(=S)NN1
| true
|
CCC1CC(C)CCC(C(C)C)C1
|
S=C1NCCCNN1
| 203.267
| 51.9649
| -1.3227
| 4
| 4
| 26
| 73.39
|
CCC1C(CC1=O)OC1=NC=NS1
|
CCC1C(=O)CC1Oc1ncns1
| false
|
CCC1C(C)CC1CC1CCCC1
|
O=C1CC(Oc2ncns2)C1
| 198.247
| 47.73
| 1.2845
| 5
| 0
| 23
| 52.08
|
CC(=N)NCCCCNC(=S)NO
|
CC(=N)NCCCCNC(=S)NO
| true
|
CCC(C)CCCCCCC(C)C
| 204.299
| 56.1603
| 0.20667
| 3
| 5
| 29
| 80.17
|
|
CNC1=NCC2(C)CNC(=S)N2O1
|
CNC1=NCC2(C)CNC(=S)N2O1
| true
|
CCC1CCC2(C)CCC(C)C2C1
|
S=C1NCC2CN=CON12
| 200.267
| 53.2914
| -0.5442
| 4
| 2
| 25
| 48.89
|
CCC1CC2C3C1C3S(=O)(=O)C2O
|
CCC1CC2C3C1C3S(=O)(=O)C2O
| true
|
CCC1CC2C3C1C3C(C)(C)C2C
|
O=S1(=O)CC2CCC3C2C31
| 202.275
| 47.5826
| 0.3939
| 3
| 1
| 27
| 54.37
|
CC(=C)C1=NC(=CN)S(=O)(=O)NN1
|
C=C(C)C1=NC(=CN)S(=O)(=O)NN1
| false
|
CCC1CC(C(C)C)CCC1(C)C
|
C=C1N=CNNS1(=O)=O
| 202.239
| 49.7106
| -0.8438
| 5
| 3
| 23
| 96.58
|
OC1CC=CC(CS(=O)(=O)C#C)=C1
|
C#CS(=O)(=O)CC1=CC(O)CC=C1
| false
|
CCC(C)(C)CC1CCCC(C)C1
|
C1=CCCC=C1
| 198.243
| 50.4666
| 0.2391
| 3
| 1
| 23
| 54.37
|
CC1=CC2OC2(CN)C2=CSN=C12
|
CC1=CC2OC2(CN)c2csnc21
| false
|
CCC12CC1CC(C)C1CCCC12
|
C1=CC2OC2c2csnc21
| 194.259
| 51.3704
| 1.1128
| 4
| 1
| 23
| 51.44
|
ON(CC=O)S(=O)(=O)C1=CNC=C1
|
O=CCN(O)S(=O)(=O)c1cc[nH]c1
| false
|
CCCC(C)C(C)(C)C1CCCC1
|
c1cc[nH]c1
| 204.207
| 42.535
| -0.4065
| 4
| 2
| 21
| 90.47
|
CC(=CCC1CC1)N1SC(=O)N=C1
|
CC(=CCC1CC1)n1cnc(=O)s1
| false
|
CC1CCC(C(C)CCC2CC2)C1
|
O=c1ncn(C=CCC2CC2)s1
| 196.275
| 53.662
| 1.9657
| 4
| 0
| 25
| 34.89
|
CCCN(C)C1=NC(=NS1)C1CN1
|
CCCN(C)c1nc(C2CN2)ns1
| false
|
CCCC(C)C1CCC(C2CC2)C1
|
c1nc(C2CN2)ns1
| 198.295
| 54.2137
| 1.0286
| 5
| 1
| 27
| 50.96
|
ON=C1CS(=O)(=O)CCCN1C=C
|
C=CN1CCCS(=O)(=O)CC1=NO
| false
|
CCC1CCCC(C)(C)CC1CC
|
N=C1CS(=O)(=O)CCCN1
| 204.251
| 49.3953
| 0.0381
| 4
| 1
| 25
| 69.97
|
CN1C(=C)CNC2CC2(O)S1(=O)=O
|
C=C1CNC2CC2(O)S(=O)(=O)N1C
| false
|
CC1CCC2CC2(C)C(C)(C)C1C
|
C=C1CNC2CC2S(=O)(=O)N1
| 204.251
| 47.1803
| -1.1742
| 4
| 2
| 25
| 69.64
|
COC1=NN=C(S1)C(N)C1CC1O
|
COc1nnc(C(N)C2CC2O)s1
| false
|
CCC1CCC(C(C)C2CC2C)C1
|
c1nnc(CC2CC2)s1
| 201.251
| 47.5032
| -0.0727
| 6
| 2
| 24
| 81.26
|
CCC1=CSC=C1C(NO)=C(C)O
|
CCc1cscc1C(NO)=C(C)O
| false
|
CCC1CCCC1C(CC)C(C)C
|
c1ccsc1
| 199.275
| 53.842
| 2.5358
| 4
| 3
| 26
| 52.49
|
CCN(C)S(=O)(=O)CC1CC1C=C
|
C=CC1CC1CS(=O)(=O)N(C)CC
| false
|
CCC1CC1CC(C)(C)C(C)CC
|
C1CC1
| 203.307
| 53.8848
| 1.09
| 2
| 0
| 30
| 37.38
|
CCC(=O)C(=C)C=CC1=CC=CS1
|
C=C(C=Cc1cccs1)C(=O)CC
| false
|
CCC(C)C(C)CCC1CCCC1
|
c1ccsc1
| 192.283
| 57.791
| 3.2966
| 2
| 0
| 25
| 17.07
|
C=CC1=CC=NC(=O)C2=C1SN=N2
|
C=Cc1ccnc(=O)c2nnsc12
| false
|
CCC1CCCC(C)C2CCCC12
|
O=c1ncccc2snnc12
| 191.215
| 51.571
| 1.0895
| 5
| 0
| 18
| 55.74
|
CC1CNC1C=CC1=CN=C(C)S1
|
Cc1ncc(C=CC2NCC2C)s1
| false
|
CC1CCC(CCC2CCC2C)C1
|
C(=CC1CCN1)c1cncs1
| 194.303
| 56.8397
| 2.07262
| 3
| 1
| 27
| 24.92
|
CC(OC1=CC=NS1)C1CNN=C1
|
CC(Oc1ccns1)C1C=NNC1
| false
|
CC(CC1CCCC1)C1CCCC1
|
C1=NNCC1COc1ccns1
| 197.263
| 52.1887
| 1.1156
| 5
| 1
| 24
| 46.51
|
N=C1CNC2=C(N1)SC1=C2N=CS1
|
N=C1CNc2c(sc3scnc23)N1
| false
|
CC1CCC2C(C1)CC1CCCC12
|
N=C1CNc2c(sc3scnc23)N1
| 210.287
| 57.3361
| 2.17247
| 5
| 3
| 19
| 60.8
|
NC(=O)C1=C2CC3CC3CC2=CS1
|
NC(=O)c1scc2c1CC1CC1C2
| false
|
CC(C)C1CCC2CC3CC3CC21
|
c1scc2c1CC1CC1C2
| 193.271
| 51.8419
| 1.5817
| 2
| 1
| 24
| 43.09
|
NC1C(N)C1NCC1=CC(N)=CS1
|
Nc1csc(CNC2C(N)C2N)c1
| false
|
CC1CCC(CCC2C(C)C2C)C1
|
c1csc(CNC2CC2)c1
| 198.295
| 55.3099
| -0.5433
| 5
| 4
| 27
| 90.09
|
CC1=C(N)S(=O)(=O)C(CO)=NC1=N
|
CC1=C(N)S(=O)(=O)C(CO)=NC1=N
| true
|
CCC1CC(C)C(C)C(C)C1(C)C
|
N=C1C=CS(=O)(=O)C=N1
| 203.223
| 48.0547
| -1.02693
| 5
| 3
| 22
| 116.6
|
CC(N=C1SNC=C1)C1(C)CCC1
|
CC(N=c1cc[nH]s1)C1(C)CCC1
| false
|
CC(CC1CCCC1)C1(C)CCC1
|
c1cc(=NCC2CCC2)s[nH]1
| 196.319
| 55.6527
| 2.5556
| 2
| 1
| 29
| 28.15
|
CC1N(C)NC(=S)N(C)CC1=NO
|
CC1C(=NO)CN(C)C(=S)NN1C
| false
|
CCC1CC(C)C(C)CC(C)C1C
|
N=C1CNNC(=S)NC1
| 202.283
| 54.8102
| -0.1282
| 4
| 2
| 27
| 51.1
|
CC1C(C)(C#N)C11CS(=O)(=O)CN1
|
CC1C(C)(C#N)C12CS(=O)(=O)CN2
| false
|
CCC1(C)C(C)C12CCC(C)(C)C2
|
O=S1(=O)CNC2(CC2)C1
| 200.263
| 47.4045
| -0.11972
| 4
| 1
| 25
| 69.96
|
NC12CC1N=C1C=C(Cl)C=NN1C2
|
NC12CC1N=C1C=C(Cl)C=NN1C2
| true
|
CC1CCC2CC3(C)CC3CC2C1
|
C1=CC2=NC3CC3CN2N=C1
| 196.641
| 51.8924
| 0.2924
| 4
| 1
| 22
| 53.98
|
CNC1=CSC(C)=C1OC(=O)CO
|
CNc1csc(C)c1OC(=O)CO
| false
|
CCC(C)CC1C(C)CCC1CC
|
c1ccsc1
| 201.247
| 51.3235
| 0.99592
| 5
| 2
| 24
| 58.56
|
NCC(C1CC1)C1=NC=NS1(=O)=O
|
NCC(C1=NC=NS1(=O)=O)C1CC1
| false
|
CCC(C1CC1)C1CCCC1(C)C
|
O=S1(=O)N=CN=C1CC1CC1
| 201.251
| 50.1152
| -0.2585
| 4
| 1
| 24
| 84.88
|
CC(C=CC(=C)C1=CSC=C1)=NO
|
C=C(C=CC(C)=NO)c1ccsc1
| false
|
CCC(C)CCC(C)C1CCCC1
|
c1ccsc1
| 193.271
| 57.3885
| 3.1676
| 3
| 1
| 24
| 32.59
|
NC1CCON=CC2CN2S1(=O)=O
|
NC1CCON=CC2CN2S1(=O)=O
| true
|
CC1CCCCCC2CC2C1(C)C
|
O=S1(=O)CCCON=CC2CN21
| 205.239
| 46.4502
| -1.3087
| 5
| 1
| 24
| 84.76
|
S=C1NNCC=C2CNCC=C2N1
|
S=C1NNCC=C2CNCC=C2N1
| true
|
CC1CCCCC2CCCCC2C1
|
S=C1NNCC=C2CNCC=C2N1
| 196.279
| 55.9078
| -0.6178
| 3
| 4
| 25
| 48.12
|
N=C1CC2C(CS2(=O)=O)OC=CN1
|
N=C1CC2C(CS2(=O)=O)OC=CN1
| true
|
CC1CCCCC2CC(C)(C)C2C1
|
N=C1CC2C(CS2(=O)=O)OC=CN1
| 202.235
| 47.0672
| -0.38963
| 4
| 2
| 23
| 79.25
|
CN1C=CC2NCC2N(C)S1(=O)=O
|
CN1C=CC2NCC2N(C)S1(=O)=O
| true
|
CC1CCC2CCC2C(C)C1(C)C
|
O=S1(=O)NC=CC2NCC2N1
| 203.267
| 49.1645
| -1.0375
| 3
| 1
| 26
| 52.65
|
CC(C)N(C)C(=S)NOCC1CN1
|
CC(C)N(C)C(=S)NOCC1CN1
| true
|
CC(C)C(C)C(C)CCCC1CC1
|
C1CN1
| 203.311
| 56.3754
| 0.1045
| 3
| 2
| 30
| 46.44
|
CON=C(C)S(=O)(=O)N1NCC=C1
|
CON=C(C)S(=O)(=O)N1C=CCN1
| false
|
CCCC(C)C(C)(C)C1CCCC1
|
C1=CNNC1
| 205.239
| 48.0195
| -0.3701
| 5
| 1
| 24
| 71
|
CNC(=S)N(C=N)C(C)(C=C)C=C
|
C=CC(C)(C=C)N(C=N)C(=S)NC
| false
|
CCC(C)C(CC)C(C)(CC)CC
| 197.307
| 61.0794
| 1.53047
| 2
| 2
| 28
| 39.12
|
|
C=CCNS(=O)(=O)OC1=NN=CC1
|
C=CCNS(=O)(=O)OC1=NN=CC1
| true
|
CCCCC(C)(C)CC1CCCC1
|
C1=NN=CC1
| 203.223
| 48.7485
| -0.1886
| 5
| 1
| 22
| 80.12
|
CC1N(C(=C)COC1=C)S(C)(=O)=O
|
C=C1OCC(=C)N(S(C)(=O)=O)C1C
| false
|
CC1CCC(C)C(C(C)(C)C)C1C
|
C=C1COC(=C)CN1
| 203.263
| 50.3768
| 0.6941
| 3
| 0
| 26
| 46.61
|
CC1CC(C1)C#CC1CS(=O)(=O)N1
|
CC1CC(C#CC2CS(=O)(=O)N2)C1
| false
|
CC1CC(CCC2CC(C)(C)C2)C1
|
O=S1(=O)CC(C#CC2CCC2)N1
| 199.275
| 50.3745
| 0.3375
| 2
| 1
| 26
| 46.17
|
COC1COC(=C)C2CC2S1(=O)=O
|
C=C1OCC(OC)S(=O)(=O)C2CC12
| false
|
CCC1CCC(C)C2CC2C1(C)C
|
C=C1OCCS(=O)(=O)C2CC12
| 204.247
| 46.7038
| 0.3061
| 4
| 0
| 25
| 52.6
|
CN1OC2C(C=C)S(=O)(=O)C2N=C1
|
C=CC1C2ON(C)C=NC2S1(=O)=O
| false
|
CCC1C2CC(C)CCC2C1(C)C
|
O=S1(=O)CC2ONC=NC21
| 202.235
| 47.8208
| -0.4306
| 5
| 0
| 23
| 58.97
|
O=S1(=O)CC2NC3C2C1=CS3(=O)=O
|
O=S1(=O)CC2NC3C2C1=CS3(=O)=O
| true
|
CC1(C)CC2CC3C2C1CC3(C)C
|
O=S1(=O)CC2NC3C2C1=CS3(=O)=O
| 221.259
| 44.9913
| -1.4013
| 5
| 1
| 20
| 80.31
|
C=C1CCNC(=S)NCC=CC#C1
|
C=C1C#CC=CCNC(=S)NCC1
| false
|
CC1CCCCCCC(C)CCC1
|
C=C1C#CC=CCNC(=S)NCC1
| 192.287
| 59.2764
| 0.97
| 1
| 2
| 25
| 24.06
|
CC1=NCCS(=O)(=O)N1CCCO
|
CC1=NCCS(=O)(=O)N1CCCO
| true
|
CCCCC1C(C)CCCC1(C)C
|
O=S1(=O)CCN=CN1
| 206.267
| 50.1716
| -0.5674
| 4
| 1
| 27
| 69.97
|
CC(=C)CC1N=CN2C(=O)SN=C12
|
C=C(C)CC1N=Cn2c1nsc2=O
| false
|
CC(C)CC1CCC2C(C)CCC12
|
O=c1snc2n1C=NC2
| 195.247
| 52.436
| 1.2021
| 5
| 0
| 22
| 47.25
|
CC=COCCN(C=N)S(C)(=O)=O
|
CC=COCCN(C=N)S(C)(=O)=O
| true
|
CCCCCCC(CC)C(C)(C)C
| 206.267
| 51.0995
| 0.40527
| 4
| 1
| 27
| 70.46
|
|
NC12CC1CNCS(=O)(=O)NOC2
|
NC12CONS(=O)(=O)CNCC1C2
| false
|
CC1(C)CCCC2CC2(C)CCC1
|
O=S1(=O)CNCC2CC2CON1
| 207.255
| 45.9026
| -1.8845
| 5
| 3
| 26
| 93.45
|
ClC1=C2CCCCC(=C)CC1=NO2
|
C=C1CCCCc2onc(c2Cl)C1
| false
|
CC1CCCCC2CCC(C1)C2C
|
C=C1CCCCc2cc(no2)C1
| 197.665
| 51.912
| 3.1531
| 2
| 0
| 25
| 26.03
|
CN1C2CC(C(N)C2(C)O)S1(=O)=O
|
CN1C2CC(C(N)C2(C)O)S1(=O)=O
| true
|
CC1C2CC(C(C)C2(C)C)C1(C)C
|
O=S1(=O)NC2CCC1C2
| 206.267
| 47.475
| -1.5192
| 4
| 2
| 27
| 83.63
|
CONC(=N)C1CC2=NSC=C2O1
|
CONC(=N)C1Cc2nscc2O1
| false
|
CCCC(C)C1CC2CCCC2C1
|
c1snc2c1OCC2
| 199.235
| 48.1054
| 0.57487
| 5
| 2
| 22
| 67.23
|
NC1=C(Cl)C2=C(N1)C1(O)CC(C1)N2
|
Nc1[nH]c2c(c1Cl)NC1CC2(O)C1
| false
|
CC1CC2C(CC3CC2(C)C3)C1C
|
c1cc2c([nH]1)C1CC(C1)N2
| 199.641
| 50.7566
| 1.0258
| 3
| 4
| 23
| 74.07
|
ON=C1NS(=O)(=O)CN2C(C=O)C12
|
O=CC1C2C(=NO)NS(=O)(=O)CN12
| false
|
CCC1CC(C)(C)CC2C(CC)C12
|
N=C1NS(=O)(=O)CN2CC12
| 205.195
| 41.623
| -2.0837
| 6
| 2
| 20
| 98.84
|
CNC=NNCC1=NC(OC)=CS1
|
CNC=NNCc1nc(OC)cs1
| false
|
CCCCCCC1CCC(CC)C1
|
c1cscn1
| 200.267
| 53.0574
| 0.404
| 5
| 2
| 25
| 58.54
|
CNC1=CS(=O)(=O)C(=N)NCCN1
|
CNC1=CS(=O)(=O)C(=N)NCCN1
| true
|
CCC1CCCCC(C)C(C)(C)C1
|
N=C1NCCNC=CS1(=O)=O
| 204.255
| 49.7946
| -1.45293
| 5
| 4
| 25
| 94.08
|
CCC1N(C)C(CO)C2=C1N=NS2
|
CCC1c2nnsc2C(CO)N1C
| false
|
CCC1C(C)C(CC)C2CCCC12
|
C1NCc2snnc21
| 199.279
| 50.5308
| 0.968
| 5
| 1
| 26
| 49.25
|
O=S1(=O)C2CNC1CCC=NN=C2
|
O=S1(=O)C2C=NN=CCCC1NC2
| false
|
CC1(C)C2CCCCCCC1CC2
|
O=S1(=O)C2C=NN=CCCC1NC2
| 201.251
| 50.7165
| -0.4505
| 5
| 1
| 24
| 70.89
|
CC1CN(C=C)C(=N)N(O)S1(=O)=O
|
C=CN1CC(C)S(=O)(=O)N(O)C1=N
| false
|
CCC1CC(C)C(C)(C)C(C)C1C
|
N=C1NCCS(=O)(=O)N1
| 205.239
| 46.637
| -0.21023
| 4
| 2
| 24
| 84.7
|
CC1(C)C2CS(=O)(=O)C11CC2=NN1
|
CC1(C)C2CS(=O)(=O)C13CC2=NN3
| false
|
CC1(C)CC2C3CCC1(C3)C2(C)C
|
O=S1(=O)CC2CC13CC2=NN3
| 200.263
| 48.9765
| 0.1164
| 4
| 1
| 25
| 58.53
|
CCC1OC1C1=C(OC=C)SC=N1
|
C=COc1scnc1C1OC1CC
| false
|
CCCC1CCCC1C1CC1CC
|
c1nc(C2CO2)cs1
| 197.259
| 50.844
| 2.5153
| 4
| 0
| 24
| 34.65
|
CCC(C)NC1=C(CC)SC(C)=C1
|
CCc1sc(C)cc1NC(C)CC
| false
|
CCC(C)CC1CC(C)CC1CC
|
c1ccsc1
| 197.347
| 61.8097
| 3.82932
| 2
| 1
| 32
| 12.03
|
CC=C(C(O)C=O)C1COS1(=O)=O
|
CC=C(C(O)C=O)C1COS1(=O)=O
| true
|
CCC(C)C(CC)C1CCC1(C)C
|
O=S1(=O)CCO1
| 206.219
| 44.4876
| -0.7789
| 5
| 1
| 23
| 80.67
|
COC=C(C(=C)CO)C1=CSN=C1
|
C=C(CO)C(=COC)c1cnsc1
| false
|
CCCC(C(C)CC)C1CCCC1
|
c1cnsc1
| 197.259
| 53.3258
| 1.6789
| 4
| 1
| 24
| 42.35
|
CC1OC=C2C3=C(N=C12)C(=O)SN3
|
CC1OC=C2C1=Nc1c2[nH]sc1=O
| false
|
CC1CCC2C1CC1C(C)CCC12
|
O=c1s[nH]c2c1N=C1COC=C12
| 194.215
| 50.5587
| 1.2821
| 4
| 1
| 19
| 54.45
|
CC(=O)CNC(=S)NOCCC=O
|
CC(=O)CNC(=S)NOCCC=O
| true
|
CCCCCCC(C)CCC(C)C
| 204.251
| 51.0504
| -0.4399
| 4
| 2
| 25
| 67.43
|
|
CC(CO)(C=C)C1=C(Cl)C=NN1O
|
C=CC(C)(CO)c1c(Cl)cnn1O
| false
|
CCC(C)(CC)C1C(C)CCC1C
|
c1cn[nH]c1
| 202.641
| 49.0563
| 1.2098
| 4
| 2
| 24
| 58.28
|
CN1CC1C1=C(C=CO)C(C)=NS1
|
Cc1nsc(C2CN2C)c1C=CO
| false
|
CCCC1C(C)CCC1C1CC1C
|
c1cc(C2CN2)sn1
| 196.275
| 53.8848
| 1.96672
| 4
| 1
| 25
| 36.13
|
NCC(NC1=CN=C(S1)C#C)C=C
|
C#Cc1ncc(NC(C=C)CN)s1
| false
|
CCC(CC)CC1CCC(CC)C1
|
c1cscn1
| 193.275
| 56.7111
| 1.0496
| 4
| 2
| 24
| 50.94
|
O=S1(=O)C=CC2COC3C(C2)OC13
|
O=S1(=O)C=CC2COC3C(C2)OC31
| false
|
CC1(C)CCC2CCC3C(C2)CC31
|
O=S1(=O)C=CC2COC3C(C2)OC31
| 202.231
| 44.5678
| 0.0585
| 4
| 0
| 23
| 52.6
|
CCC(NC(N)=S)=C(CNC)C=C
|
C=CC(CNC)=C(CC)NC(N)=S
| false
|
CCCC(CC)C(CC)CC(C)C
| 199.323
| 61.3618
| 0.8891
| 2
| 3
| 30
| 50.08
|
|
NC1C2CC(=CC3=NSC=N3)C1O2
|
NC1C2CC(=Cc3ncsn3)C1O2
| false
|
CC1C2CC(CC3CCCC3)C1C2
|
C(=C1CC2CC1O2)c1ncsn1
| 195.247
| 49.1394
| 0.4199
| 5
| 1
| 22
| 61.03
|
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