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#CC1OCCC1S(=O)(=O)C=C
|
C=CS(=O)(=O)C1CCOC1C#CC
| false
|
CCCC1CCCC1C(C)(C)CC
|
C1CCOC1
| 200.259
| 50.7118
| 0.7255
| 3
| 0
| 25
| 43.37
|
COC(C(N)=N)C1=CS(=O)(=O)N=C1
|
COC(C(=N)N)C1=CS(=O)(=O)N=C1
| false
|
CCC(C(C)C)C1CCC(C)(C)C1
|
O=S1(=O)C=CC=N1
| 203.223
| 48.2059
| -0.76453
| 4
| 2
| 22
| 105.6
|
CNC(=S)N1CC1C1CC1C1CN1
|
CNC(=S)N1CC1C1CC1C1CN1
| true
|
CCC(C)C1CC1C1CC1C1CC1
|
C1NC1C1CC1C1CN1
| 197.307
| 55.5394
| -0.2172
| 2
| 2
| 28
| 36.98
|
CN1C(NCC#C)=NC2=C1SC=C2
|
C#CCNc1nc2ccsc2n1C
| false
|
CCCCC1CC2CCCC2C1C
|
c1nc2ccsc2[nH]1
| 191.259
| 55.9137
| 1.6799
| 4
| 1
| 22
| 29.85
|
CC=NN=CN(C=C)C(=S)N(C)C
|
C=CN(C=NN=CC)C(=S)N(C)C
| false
|
CCCCCC(CC)C(C)C(C)C
| 198.295
| 60.979
| 1.3124
| 3
| 0
| 27
| 31.2
|
|
CC=CC1(CCOCC1)S(C)(=O)=O
|
CC=CC1(S(C)(=O)=O)CCOCC1
| false
|
CCCC1(C(C)(C)C)CCCCC1
|
C1CCOCC1
| 204.291
| 52.4418
| 1.1563
| 3
| 0
| 29
| 43.37
|
CNC1=C(C)SC(CCCCN)=C1
|
CNc1cc(CCCCN)sc1C
| false
|
CCCCCC1CC(C)C(CC)C1
|
c1ccsc1
| 198.335
| 60.5951
| 2.37962
| 3
| 2
| 31
| 38.05
|
CCCNCC(C)=CC1=NSC=C1
|
CCCNCC(C)=Cc1ccsn1
| false
|
CCCCCC(C)CC1CCCC1
|
c1cnsc1
| 196.319
| 58.9257
| 2.546
| 3
| 1
| 29
| 24.92
|
NC1=CC(Cl)=C(CC2CN2)NC1=O
|
Nc1cc(Cl)c(CC2CN2)[nH]c1=O
| false
|
CC1CC(C)C(CC2CC2)CC1C
|
O=c1cccc(CC2CN2)[nH]1
| 199.641
| 51.9798
| 0.1248
| 3
| 3
| 23
| 80.82
|
CN(C)C(=S)NC1=CC=CCCO1
|
CN(C)C(=S)NC1=CC=CCCO1
| true
|
CC(C)C(C)CC1CCCCCC1
|
C1=CCCOC=C1
| 198.291
| 57.2127
| 1.2404
| 2
| 1
| 27
| 24.5
|
NC1C2OC22CC=CC2NS1(=O)=O
|
NC1C2OC23CC=CC3NS1(=O)=O
| false
|
CC1C2CC23CCCC3CC1(C)C
|
O=S1(=O)CC2OC23CC=CC3N1
| 202.235
| 45.1799
| -1.3297
| 4
| 2
| 23
| 84.72
|
CC(C1CN1)C(=C)C1=C(C)SC=N1
|
C=C(c1ncsc1C)C(C)C1CN1
| false
|
CC1CCCC1C(C)C(C)C1CC1
|
C=C(CC1CN1)c1cscn1
| 194.303
| 56.8397
| 2.07262
| 3
| 1
| 27
| 34.83
|
CC(C)OC1=CC(=NS1)N(O)C=N
|
CC(C)Oc1cc(N(O)C=N)ns1
| false
|
CCC(C)C1CCC(CC(C)C)C1
|
c1cnsc1
| 201.251
| 50.9272
| 1.73297
| 5
| 2
| 24
| 69.44
|
CC1C2OS(=O)(=O)C3OCC1(N)C23
|
CC1C2OS(=O)(=O)C3OCC1(N)C23
| true
|
CC1C2CC(C)(C)C3CCC1(C)C23
|
O=S1(=O)OC2CC3COC1C32
| 205.235
| 43.1052
| -0.9653
| 5
| 1
| 24
| 78.62
|
CC1(C)CC2=C(O1)C1CC1S2(=O)=O
|
CC1(C)CC2=C(O1)C1CC1S2(=O)=O
| true
|
CC1(C)CC2C3CC3C(C)(C)C2C1
|
O=S1(=O)C2=C(OCC2)C2CC21
| 200.259
| 47.6218
| 1.2138
| 3
| 0
| 25
| 43.37
|
CCCC1=C(C=C)C(=NC)N(O)S1
|
C=Cc1c(CCC)sn(O)c1=NC
| false
|
CCCC1CC(C)C(CC)C1CC
|
N=c1ccs[nH]1
| 198.291
| 55.0665
| 1.9129
| 4
| 1
| 27
| 37.52
|
CC1CC2=C(Cl)C=C(C=NN)N=C12
|
CC1Cc2c(Cl)cc(C=NN)nc21
| false
|
CCCC1CC(C)C2CC(C)C2C1
|
c1cnc2c(c1)CC2
| 195.653
| 53.1474
| 1.6872
| 3
| 1
| 23
| 51.27
|
CC12C3CC(N=CNNC13)S2(=O)=O
|
CC12C3CC(N=CNNC31)S2(=O)=O
| false
|
CC1(C)C2CCCCC3C(C2)C31C
|
O=S1(=O)C2CC3C(NNC=N2)C31
| 201.251
| 47.7712
| -0.9758
| 5
| 2
| 24
| 70.56
|
CC12CCC3(N1)C=C2C(=O)S3(=O)=O
|
CC12CCC3(C=C1C(=O)S3(=O)=O)N2
| false
|
CC1C2CC3(CCC2(C)C3)C1(C)C
|
O=C1C2=CC3(CCC2N3)S1(=O)=O
| 199.231
| 45.5155
| -0.2802
| 4
| 1
| 22
| 63.24
|
O=S1(=O)COC2=C(CON1)N=CN2
|
O=S1(=O)COc2[nH]cnc2CON1
| false
|
CC1(C)CCCC2CCCC2CC1
|
O=S1(=O)COc2[nH]cnc2CON1
| 205.195
| 40.9272
| -0.8894
| 5
| 2
| 20
| 93.31
|
CC1(O)CC(OC=CCO)S1(=O)=O
|
CC1(O)CC(OC=CCO)S1(=O)=O
| true
|
CCCCCC1CC(C)(C)C1(C)C
|
O=S1(=O)CCC1
| 208.235
| 45.2594
| -0.6379
| 5
| 2
| 25
| 83.83
|
ON=C1C(=O)CC2=C(C=CS2)C1=C
|
C=C1C(=NO)C(=O)Cc2sccc21
| false
|
CCC1C(C)CC2CCCC2C1C
|
C=C1C(=N)C(=O)Cc2sccc21
| 193.227
| 51.2855
| 1.7167
| 4
| 1
| 20
| 49.66
|
CC1=CC2OC3(C)C2NS(=O)(=O)C13
|
CC1=CC2OC3(C)C2NS(=O)(=O)C13
| true
|
CC1CC2CC3(C)C2CC(C)(C)C13
|
O=S1(=O)NC2C3C=CC1C2O3
| 201.247
| 46.6665
| -0.226
| 3
| 1
| 24
| 55.4
|
CCC1=C(NC)NC(=O)N1C(N)=S
|
CCc1c(NC)[nH]c(=O)n1C(N)=S
| false
|
CCC1CC(C)C(C(C)C)C1CC
|
O=c1[nH]cc[nH]1
| 200.267
| 56.1608
| -0.1278
| 4
| 3
| 25
| 75.84
|
CC=C1C2N(C)C2(CS1(=O)=O)C=C
|
C=CC12CS(=O)(=O)C(=CC)C1N2C
| false
|
CCC1C2C(C)C2(CC)CC1(C)C
|
C=C1C2NC2CS1(=O)=O
| 199.275
| 52.0228
| 0.5574
| 3
| 0
| 26
| 37.15
|
CC1=NSN=C1C1NN=CC1C#C
|
C#CC1C=NNC1c1nsnc1C
| false
|
CCC1CCCC1C1CCCC1C
|
C1=NNC(c2cnsn2)C1
| 192.247
| 51.3377
| 0.72602
| 5
| 1
| 21
| 50.17
|
CC=C1C(=O)N(C)CC(O)S1(=O)=O
|
CC=C1C(=O)N(C)CC(O)S1(=O)=O
| true
|
CCC1C(C)C(C)CC(C)C1(C)C
|
C=C1C(=O)NCCS1(=O)=O
| 205.235
| 46.3206
| -0.9046
| 4
| 1
| 24
| 74.68
|
CONC1=CC=C2CCCC1=C2Cl
|
CONc1ccc2c(Cl)c1CCC2
| false
|
CCCC1CCC2CCCC1C2C
|
c1cc2cc(c1)CCC2
| 197.665
| 54.1087
| 2.802
| 2
| 1
| 25
| 21.26
|
O=S1(=O)C2OC3C4C5CC(C5C13)C24
|
O=S1(=O)C2OC3C4C5CC(C42)C5C31
| false
|
CC1(C)C2CC3C4C5CC(C42)C5C31
|
O=S1(=O)C2OC3C4C5CC(C42)C5C31
| 198.243
| 43.4358
| 0.0202
| 3
| 0
| 23
| 43.37
|
CCC(CCNC=O)N(C)C(N)=S
|
CCC(CCNC=O)N(C)C(N)=S
| true
|
CCCCCC(CC)C(C)C(C)C
| 203.311
| 57.3111
| 0.0765
| 2
| 2
| 30
| 58.36
|
|
S=C1N2CC2C23CCC(CC2)NN13
|
S=C1N2CC2C23CCC(CC2)NN13
| true
|
CC1C2CC2C23CCC(CC2)CC13
|
S=C1N2CC2C23CCC(CC2)NN13
| 195.291
| 53.0537
| 0.4707
| 2
| 1
| 26
| 18.28
|
COC(=C)CCC1(O)CNS1(=O)=O
|
C=C(CCC1(O)CNS1(=O)=O)OC
| false
|
CCC(C)CCC1(C)CCC1(C)C
|
O=S1(=O)CCN1
| 207.251
| 47.2553
| -0.4517
| 4
| 2
| 26
| 75.63
|
O=CC1C(NS1(=O)=O)C1=COC=N1
|
O=CC1C(c2cocn2)NS1(=O)=O
| false
|
CCC1C(C2CCCC2)CC1(C)C
|
O=S1(=O)CC(c2cocn2)N1
| 202.191
| 41.1515
| -0.7838
| 5
| 1
| 19
| 89.27
|
OCC1C(O)C2CC2CCS1(=O)=O
|
O=S1(=O)CCC2CC2C(O)C1CO
| false
|
CCC1C(C)C2CC2CCC1(C)C
|
O=S1(=O)CCC2CC2CC1
| 206.263
| 46.8814
| -0.8372
| 4
| 2
| 27
| 74.6
|
COCC1OS(=O)(=O)N(C)C1=NN
|
COCC1OS(=O)(=O)N(C)C1=NN
| true
|
CCCC1CC(C)(C)C(C)C1CC
|
N=C1COS(=O)(=O)N1
| 209.227
| 45.0542
| -1.5196
| 6
| 1
| 24
| 94.22
|
CC(CCN)C1=CC=C(Cl)C(O)=C1
|
CC(CCN)c1ccc(Cl)c(O)c1
| false
|
CCCC(C)C1CCC(C)C(C)C1
|
c1ccccc1
| 199.681
| 55.2032
| 2.4979
| 2
| 2
| 27
| 46.25
|
CNCC1=C(C(C)C#C)C(=O)NS1
|
C#CC(C)c1c(CNC)s[nH]c1=O
| false
|
CCCC1CCC(C)C1C(C)CC
|
O=c1ccs[nH]1
| 196.275
| 54.9514
| 0.8925
| 3
| 2
| 25
| 44.89
|
CCC(O)C1=CC(Cl)=CN1N=CC
|
CC=Nn1cc(Cl)cc1C(O)CC
| false
|
CCCC1CC(C)CC1C(C)CC
|
c1cc[nH]c1
| 200.669
| 54.2568
| 2.4387
| 3
| 1
| 26
| 37.52
|
CC1=CC=C2C=C(C)NC(=S)NN12
|
CC1=Cc2ccc(C)n2NC(=S)N1
| false
|
CC1CC(C)CC2C(C)CCC2C1
|
S=C1NC=Cc2cccn2N1
| 193.275
| 57.9144
| 1.58892
| 2
| 2
| 24
| 28.99
|
CC1N(O)S(=O)(=O)C11CC2CC1C2
|
CC1N(O)S(=O)(=O)C12CC1CC2C1
| false
|
CC1C(C)C2(CC3CC2C3)C1(C)C
|
O=S1(=O)NCC12CC1CC2C1
| 203.263
| 45.5693
| 0.5782
| 3
| 1
| 26
| 57.61
|
CC1=CN=C(OC2C(O)C2C=O)S1
|
Cc1cnc(OC2C(O)C2C=O)s1
| false
|
CCC1C(C)C1CC1CCC(C)C1
|
c1csc(OC2CC2)n1
| 199.231
| 46.8278
| 0.38852
| 5
| 1
| 22
| 59.42
|
CC(C)CC1=C(OC(N)=O)C=CS1
|
CC(C)Cc1sccc1OC(N)=O
| false
|
CC(C)CC1CCCC1CC(C)C
|
c1ccsc1
| 199.275
| 53.0724
| 2.4041
| 3
| 1
| 26
| 52.32
|
OCC1CC=CC2=C(SC=C2)C=C1
|
OCC1C=Cc2sccc2C=CC1
| false
|
CCC1CCCC2CCCC2CC1
|
C1=Cc2ccsc2C=CCC1
| 192.283
| 57.5798
| 2.7867
| 2
| 1
| 25
| 20.23
|
C=C1NC(=S)NC(=O)NN=C1C#C
|
C#CC1=NNC(=O)NC(=S)NC1=C
| false
|
CCC1CCC(C)CC(C)CC1C
|
C=C1C=NNC(=O)NC(=S)N1
| 194.219
| 52.8091
| -0.3234
| 3
| 3
| 19
| 65.52
|
CON1C(N)=C(Cl)C(Cl)=C1CC=O
|
COn1c(N)c(Cl)c(Cl)c1CC=O
| false
|
CCCC1C(C)C(C)C(C)C1CC
|
c1cc[nH]c1
| 223.059
| 51.1364
| 1.1769
| 4
| 1
| 21
| 57.25
|
NCCN1CS(=O)(=O)ON=C1C#C
|
C#CC1=NOS(=O)(=O)CN1CCN
| false
|
CCCC1CC(C)(C)CCC1CC
|
O=S1(=O)CNC=NO1
| 203.223
| 46.9002
| -1.4887
| 6
| 1
| 22
| 84.99
|
CC1C2OC3(CC3C12)S(=O)(=O)C#N
|
CC1C2OC3(S(=O)(=O)C#N)CC3C12
| false
|
CCC(C)(C)C12CC3C(C)C3C1C2
|
C1C2OC3CC3C12
| 199.231
| 42.8978
| 0.26318
| 4
| 0
| 22
| 67.16
|
CNC1=CN=C(S1)C(C)(C=C)C#N
|
C=CC(C)(C#N)c1ncc(NC)s1
| false
|
CCC1CCC(C(C)(CC)CC)C1
|
c1cscn1
| 193.275
| 54.8227
| 2.15208
| 4
| 1
| 24
| 48.71
|
NC1=C(CCO)SC=C1COC=C
|
C=COCc1csc(CCO)c1N
| false
|
CCCCC1CCC(CCC)C1C
|
c1ccsc1
| 199.275
| 54.5072
| 1.5252
| 4
| 2
| 26
| 55.48
|
CC(C)=C1OS(=O)(=O)C(CCN)=C1
|
CC(C)=C1C=C(CCN)S(=O)(=O)O1
| false
|
CCCC1CC(C(C)C)CC1(C)C
|
C=C1C=CS(=O)(=O)O1
| 203.263
| 50.1332
| 0.873
| 4
| 1
| 26
| 69.39
|
CC12CN1S(=O)(=O)CN(OC2)C=N
|
CC12CON(C=N)CS(=O)(=O)N1C2
| false
|
CCC1CCC2(C)CC2C(C)(C)C1
|
O=S1(=O)CNOCC2CN21
| 205.239
| 45.4725
| -0.79773
| 4
| 1
| 24
| 73.47
|
N=C1SN=C2C3COC3C3CC3N12
|
N=c1snc2n1C1CC1C1OCC21
| false
|
CC1CCC2C3CCC3C3CC3C12
|
N=c1snc2n1C1CC1C1OCC21
| 195.247
| 45.5837
| 0.48107
| 5
| 1
| 22
| 50.9
|
OC1C=CNC(=O)S(=O)(=O)C1C=C
|
C=CC1C(O)C=CNC(=O)S1(=O)=O
| false
|
CCC1C(C)CCCC(C)C1(C)C
|
O=C1NC=CCCS1(=O)=O
| 203.219
| 46.5833
| -0.4464
| 4
| 2
| 22
| 83.47
|
CC(C)(C=O)C1=CC=CC(Cl)=C1N
|
CC(C)(C=O)c1cccc(Cl)c1N
| false
|
CCC(C)(C)C1CCCC(C)C1C
|
c1ccccc1
| 197.665
| 54.9544
| 2.3987
| 2
| 1
| 25
| 43.09
|
C=CC1N=C2NC(=S)NC22COC12
|
C=CC1N=C2NC(=S)NC23COC13
| false
|
CCC1CC2CC(C)CC23CCC13
|
S=C1NC2=NCC3OCC23N1
| 195.247
| 52.7604
| -0.4316
| 3
| 2
| 22
| 45.65
|
CN1CC2(NC3=C(O)SC=C23)C=N1
|
CN1CC2(C=N1)Nc1c2csc1O
| false
|
CC1CCC2(C1)CC1C(C)CCC12
|
C1=NNCC12Nc1cscc12
| 195.247
| 52.4065
| 1.0057
| 5
| 2
| 22
| 47.86
|
CC1CC11CC(CNC(=S)N1)=NO
|
CC1CC12CC(=NO)CNC(=S)N2
| false
|
CCC1CCC(C)CC2(C1)CC2C
|
N=C1CNC(=S)NC2(CC2)C1
| 199.279
| 54.0869
| 0.463
| 3
| 3
| 26
| 56.65
|
COC=C1NC(=S)NC=CC1(C)C
|
COC=C1NC(=S)NC=CC1(C)C
| true
|
CCCC1CC(C)CCCC1(C)C
|
C=C1CC=CNC(=S)N1
| 198.291
| 56.8824
| 1.4918
| 2
| 2
| 27
| 33.29
|
CCOC=NN1CC(N)=CS1(=O)=O
|
CCOC=NN1CC(N)=CS1(=O)=O
| true
|
CCCCCC1CC(C)CC1(C)C
|
O=S1(=O)C=CCN1
| 205.239
| 48.0142
| -0.5883
| 5
| 1
| 24
| 84.99
|
NC=C1CCC(C=C)N(N)S1(=O)=O
|
C=CC1CCC(=CN)S(=O)(=O)N1N
| false
|
CCC1CCC(CC)C(C)(C)C1C
|
C=C1CCCNS1(=O)=O
| 203.267
| 50.4356
| -0.3596
| 4
| 2
| 26
| 89.42
|
NN(C=C)C(=S)N1NCC(CO)=C1
|
C=CN(N)C(=S)N1C=C(CO)CN1
| false
|
CCC1CCC(C(C)C(C)CC)C1
|
C1=CNNC1
| 200.267
| 53.8319
| -0.7131
| 4
| 3
| 25
| 64.76
|
ONC(=S)NC=CC1CC=CC1O
|
ONC(=S)NC=CC1CC=CC1O
| true
|
CCC(C)CCCC1CCCC1C
|
C1=CCCC1
| 200.263
| 53.0497
| 0.2904
| 3
| 4
| 25
| 64.52
|
CC1C2CCOS(=O)(=O)NC1C=C2
|
CC1C2C=CC1NS(=O)(=O)OCC2
| false
|
CC1C2CCCC(C)(C)CC1CC2
|
O=S1(=O)NC2C=CC(CCO1)C2
| 203.263
| 48.2065
| 0.4318
| 3
| 1
| 26
| 55.4
|
CNC(=S)NNCC(C=O)C1CN1
|
CNC(=S)NNCC(C=O)C1CN1
| true
|
CCC(C)CCCC(CC)C1CC1
|
C1CN1
| 202.283
| 54.1408
| -1.6282
| 4
| 4
| 27
| 75.1
|
CC=NNC(C=O)C1=CNC(=O)S1
|
CC=NNC(C=O)c1c[nH]c(=O)s1
| false
|
CCCCC(CC)C1CCC(C)C1
|
O=c1[nH]ccs1
| 199.235
| 51.0464
| 0.2717
| 5
| 2
| 22
| 74.32
|
CNCC(C)C=NNCS(C)(=O)=O
|
CNCC(C)C=NNCS(C)(=O)=O
| true
|
CCCC(C)CCCCC(C)(C)C
| 207.299
| 54.4292
| -0.5806
| 5
| 2
| 30
| 70.56
|
|
CC12CCC(=C)C1C(N2)S(O)(=O)=O
|
C=C1CCC2(C)NC(S(=O)(=O)O)C12
| false
|
CC1CCC2(C)CC(C(C)(C)C)C12
|
C=C1CCC2NCC12
| 203.263
| 48.7413
| 0.5284
| 3
| 2
| 26
| 66.4
|
CC(CO)C(N)C1=CN(O)C(=N)S1
|
CC(CO)C(N)c1cn(O)c(=N)s1
| false
|
CCC(C)C(C)C1CC(C)C(C)C1
|
N=c1[nH]ccs1
| 203.267
| 48.5264
| -0.10543
| 6
| 4
| 26
| 95.26
|
CC1C#CCCOC2=CC(=O)N1S2
|
CC1C#CCCOc2cc(=O)n1s2
| false
|
CC1CCCCCC2CC(C)C1C2
|
O=c1cc2sn1CC#CCCO2
| 195.243
| 51.178
| 1.2567
| 4
| 0
| 22
| 31.23
|
O=S1(=O)C2OC2C2C3COC2C1C3
|
O=S1(=O)C2CC3COC2C3C2OC21
| false
|
CC1(C)C2CC3CCC2C3C2CC21
|
O=S1(=O)C2CC3COC2C3C2OC21
| 202.231
| 42.7058
| -0.4568
| 4
| 0
| 23
| 55.9
|
S=C1NCC2COCCC3C(N1)C23
|
S=C1NCC2COCCC3C(N1)C23
| true
|
CC1CCC2CCCCC3C(C1)C23
|
S=C1NCC2COCCC3C(N1)C23
| 198.291
| 53.4304
| 0.1152
| 2
| 2
| 27
| 33.29
|
OC12CCNCC3C1CC3S2(=O)=O
|
O=S1(=O)C2CC3C2CNCCC31O
| false
|
CC1(C)C2CC3C2CCCCC31C
|
O=S1(=O)C2CCNCC3C2CC31
| 203.263
| 46.7413
| -0.8986
| 4
| 2
| 26
| 66.4
|
CC#CC1=CC(=O)NNC(=S)N1O
|
CC#CC1=CC(=O)NNC(=S)N1O
| true
|
CCCC1CC(C)CCC(C)C1C
|
O=C1C=CNC(=S)NN1
| 197.219
| 49.0349
| -0.4959
| 3
| 3
| 20
| 64.6
|
N=C1COCC(ON1)C1=CC=NS1
|
N=C1COCC(c2ccns2)ON1
| false
|
CC1CCCC(C2CCCC2)CC1
|
N=C1COCC(c2ccns2)ON1
| 199.235
| 47.6214
| 0.71287
| 5
| 2
| 22
| 67.23
|
CC(C)C1=NCS(=O)(=O)N(N1)C=N
|
CC(C)C1=NCS(=O)(=O)N(C=N)N1
| false
|
CCC1CC(C(C)C)CCC1(C)C
|
O=S1(=O)CN=CNN1
| 204.255
| 49.8182
| -0.24453
| 5
| 2
| 25
| 85.62
|
NC(=S)NCC1CN2OCCC2=N1
|
NC(=S)NCC1CN2OCCC2=N1
| true
|
CC(C)CCC1CC2CCCC2C1
|
C1CN2OCCC2=N1
| 200.267
| 53.2861
| -0.7624
| 4
| 2
| 25
| 62.88
|
CN=C1N(NC(N)=S)SC=C1C#C
|
C#Cc1csn(NC(N)=S)c1=NC
| false
|
CCC1CCC(CC(C)C)C1CC
|
N=c1ccs[nH]1
| 212.303
| 57.8771
| -0.1515
| 4
| 2
| 21
| 55.34
|
CC=C1CN2CCS(=O)(=O)C1C2C
|
CC=C1CN2CCS(=O)(=O)C1C2C
| true
|
CCC1CC2CCC(C)(C)C1C2C
|
C=C1CN2CCS(=O)(=O)C1C2
| 201.291
| 52.3668
| 0.4338
| 3
| 0
| 28
| 37.38
|
OC1=CC(Cl)=C(O1)C1CC(C1)C#N
|
N#CC1CC(c2oc(O)cc2Cl)C1
| false
|
CCC1CC(C2CC(C)CC2C)C1
|
c1coc(C2CCC2)c1
| 197.621
| 46.4608
| 2.65578
| 3
| 1
| 21
| 57.16
|
CCN=C1N(O)C(OS1(=O)=O)=CC
|
CC=C1OS(=O)(=O)C(=NCC)N1O
| false
|
CCCC1C(C)C(CC)CC1(C)C
|
C=C1NC(=N)S(=O)(=O)O1
| 206.223
| 45.3633
| 0.2748
| 5
| 1
| 23
| 79.2
|
CNC1CCC2C1=C(C)OS2(=O)=O
|
CNC1CCC2C1=C(C)OS2(=O)=O
| true
|
CCC1CCC2C1C(C)CC2(C)C
|
O=S1(=O)OC=C2CCCC21
| 203.263
| 48.5745
| 0.3708
| 4
| 1
| 26
| 55.4
|
CC1=NSC2=C1C(=O)C=CCNC2
|
Cc1nsc2c1C(=O)C=CCNC2
| false
|
CC1CCCCCC2CCC(C)C12
|
O=C1C=CCNCc2sncc21
| 194.259
| 52.0282
| 1.29362
| 4
| 1
| 23
| 41.99
|
CC1=C(Cl)C=CC(N)=C1CNC=O
|
Cc1c(Cl)ccc(N)c1CNC=O
| false
|
CCCCC1C(C)CCC(C)C1C
|
c1ccccc1
| 198.653
| 53.5051
| 1.47662
| 2
| 2
| 24
| 55.12
|
OC(C#CC1=CC=CS1)C(=O)C#N
|
N#CC(=O)C(O)C#Cc1cccs1
| false
|
CCC(C)C(C)CCC1CCCC1
|
c1ccsc1
| 191.211
| 47.8238
| 0.55318
| 4
| 1
| 18
| 61.09
|
CC(N)C1=C(N(O)C=C1)S(N)(=O)=O
|
CC(N)c1ccn(O)c1S(N)(=O)=O
| false
|
CC(C)C1CCC(C)C1C(C)(C)C
|
c1cc[nH]c1
| 205.239
| 45.5921
| -0.6075
| 5
| 3
| 24
| 111.34
|
CC1C=C(CS(=O)(=O)C1(C)O)C#N
|
CC1C=C(C#N)CS(=O)(=O)C1(C)O
| false
|
CCC1CC(C)C(C)(C)C(C)(C)C1
|
O=S1(=O)CC=CCC1
| 201.247
| 47.2706
| 0.20938
| 4
| 1
| 24
| 78.16
|
CC1CN(OS(C)(=O)=O)C(=N)N1O
|
CC1CN(OS(C)(=O)=O)C(=N)N1O
| true
|
CC1CC(CC(C)(C)C)C(C)C1C
|
N=C1NCCN1
| 209.227
| 43.449
| -0.79233
| 5
| 2
| 24
| 93.93
|
CC1NC1C1=C(C=O)N=C(S1)C#C
|
C#Cc1nc(C=O)c(C2NC2C)s1
| false
|
CCC1CC(CC)C(C2CC2C)C1
|
c1ncc(C2CN2)s1
| 192.243
| 50.7752
| 0.9697
| 4
| 1
| 21
| 51.9
|
NC1=NC2=C(NC3C4CCC3C24)S1
|
Nc1nc2c(s1)NC1C3CCC1C23
| false
|
CC1CC2CC3C4CCC3C4C2C1
|
c1nc2c(s1)NC1C3CCC1C23
| 193.275
| 52.8921
| 1.6428
| 4
| 2
| 24
| 50.94
|
CNC(=S)N(CC(C)=CC#N)C=C
|
C=CN(CC(C)=CC#N)C(=S)NC
| false
|
CCCC(C)CC(CC)C(C)CC
| 195.291
| 57.9307
| 1.40608
| 2
| 1
| 26
| 39.06
|
|
CC1=CNS(=O)(=O)N(C1)N=CC#N
|
CC1=CNS(=O)(=O)N(N=CC#N)C1
| false
|
CCCCC1CC(C)CCC1(C)C
|
O=S1(=O)NC=CCN1
| 200.223
| 46.6235
| -0.45042
| 4
| 1
| 21
| 85.56
|
NS(=O)(=O)C=CCC=CC1CCC1
|
NS(=O)(=O)C=CCC=CC1CCC1
| true
|
CC(C)(C)CCCCCC1CCC1
|
C1CCC1
| 201.291
| 53.3452
| 1.535
| 2
| 1
| 28
| 60.16
|
CS(=O)(=O)N(O)CC12CNCC1N2
|
CS(=O)(=O)N(O)CC12CNCC1N2
| true
|
CC(CC12CCCC1C2)C(C)(C)C
|
C1NCC2NC12
| 207.255
| 45.8607
| -2.049
| 5
| 3
| 26
| 91.58
|
CC(=N)N=C(N)S(=O)(=O)C1(O)CC1
|
CC(=N)N=C(N)S(=O)(=O)C1(O)CC1
| true
|
CC(C)CC(C)C(C)(C)C1(C)CC1
|
C1CC1
| 205.239
| 48.1267
| -0.80453
| 4
| 3
| 24
| 116.6
|
CC(CN)C1C2NC(=S)NC(=C)C12
|
C=C1NC(=S)NC2C1C2C(C)CN
| false
|
CCC(C)C1C2CC(C)CC(C)C21
|
C=C1NC(=S)NC2CC12
| 197.307
| 56.9958
| 0.1872
| 2
| 3
| 28
| 50.08
|
CN(C)C(CNC1=NSC=N1)C=O
|
CN(C)C(C=O)CNc1ncsn1
| false
|
CCC(CCC1CCCC1)C(C)C
|
c1ncsn1
| 200.267
| 51.9377
| 0.0791
| 6
| 1
| 25
| 58.12
|
CC(C=C)S(=O)(=O)N(N)CC1CO1
|
C=CC(C)S(=O)(=O)N(N)CC1CO1
| false
|
CCC(C)C(C)(C)C(C)CC1CC1
|
C1CO1
| 206.267
| 49.2122
| -0.5348
| 4
| 1
| 27
| 75.93
|
CC1=NC(O)=C(S1)C(C=C)C1CO1
|
C=CC(c1sc(C)nc1O)C1CO1
| false
|
CCC(C1CC1)C1CC(C)CC1C
|
c1ncc(CC2CO2)s1
| 197.259
| 51.1938
| 1.82552
| 4
| 1
| 24
| 45.65
|
CNC1=CSC(C=CC(C)N)=C1C
|
CNc1csc(C=CC(C)N)c1C
| false
|
CCC1CCC(CCC(C)C)C1C
|
c1ccsc1
| 196.319
| 61.2861
| 2.45862
| 3
| 2
| 29
| 38.05
|
NCCNS(=O)(=O)CCOC=NO
|
NCCNS(=O)(=O)CCOC=NO
| true
|
CCCCCCC(C)(C)CCCC
| 211.243
| 47.0744
| -1.7014
| 6
| 3
| 26
| 114.01
|
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