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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
ONC1=NNC=C1C1=CC(Cl)=CN1
|
ONc1n[nH]cc1-c1cc(Cl)c[nH]1
| false
|
CCC1CCCC1C1CCC(C)C1
|
c1c[nH]c(-c2cn[nH]c2)c1
| 198.613
| 48.7936
| 1.8593
| 3
| 4
| 20
| 76.73
|
CCN1C2=C(ON(C)C1=S)C=NO2
|
CCN1C(=S)N(C)Oc2cnoc21
| false
|
CCC1C(C)C(C)CC2CCCC21
|
S=C1NOc2cnoc2N1
| 199.235
| 50.512
| 1.025
| 4
| 0
| 22
| 41.74
|
COC1=CN=C(S1)C#CCC1CN1
|
COc1cnc(C#CCC2CN2)s1
| false
|
CCC1CCC(CCCC2CC2)C1
|
C(#Cc1nccs1)CC1CN1
| 194.259
| 51.9517
| 0.8651
| 4
| 1
| 23
| 44.06
|
CN1C(CNC(C)=CS1(=O)=O)=NO
|
CC1=CS(=O)(=O)N(C)C(=NO)CN1
| false
|
CCC1CCC(C)CC(C)(C)C1C
|
N=C1CNC=CS(=O)(=O)N1
| 205.239
| 47.664
| -0.4998
| 5
| 2
| 24
| 82
|
COCCC1(CO)C2CNC(=S)N12
|
COCCC1(CO)C2CNC(=S)N21
| false
|
CCCCC1(CC)C2CCC(C)C21
|
S=C1NCC2CN12
| 202.279
| 52.5375
| -0.6737
| 3
| 2
| 27
| 44.5
|
CC(=CC1=NSN=C1)C(C)(C)C#N
|
CC(=Cc1cnsn1)C(C)(C)C#N
| false
|
CCC(C)(C)C(C)CC1CCCC1
|
c1cnsn1
| 193.275
| 52.954
| 2.49118
| 4
| 0
| 24
| 49.57
|
NCC=CCNCC1=C(O)SC=N1
|
NCC=CCNCc1ncsc1O
| false
|
CCCCCCCC1CCCC1C
|
c1cscn1
| 199.279
| 53.6799
| 0.4532
| 5
| 3
| 26
| 71.17
|
O=S1(=O)C2NCCC22CC2C11CO1
|
O=S1(=O)C2NCCC23CC3C12CO2
| false
|
CC1(C)C2CCCC23CC3C12CC2
|
O=S1(=O)C2NCCC23CC3C12CO2
| 201.247
| 44.5505
| -0.533
| 4
| 1
| 24
| 58.7
|
CC1=NN=C(S1)N1CCC1(C)C=O
|
Cc1nnc(N2CCC2(C)C=O)s1
| false
|
CCC1(C)CCC1C1CCC(C)C1
|
c1nnc(N2CCC2)s1
| 197.263
| 51.078
| 1.01422
| 5
| 0
| 24
| 46.09
|
CC(CO)NC1=C(Cl)C(N)=C(N)O1
|
CC(CO)Nc1oc(N)c(N)c1Cl
| false
|
CCC(C)CC1CC(C)C(C)C1C
|
c1ccoc1
| 205.645
| 52.7133
| 0.8901
| 5
| 4
| 25
| 97.44
|
CC1CC(C1)C(C#N)C1=CC=CS1
|
CC1CC(C(C#N)c2cccs2)C1
| false
|
CCC(C1CCCC1)C1CC(C)C1
|
c1csc(CC2CCC2)c1
| 191.299
| 54.561
| 3.40138
| 2
| 0
| 26
| 23.79
|
CC1=CC(=NS(=O)(=O)ON=C)N=C1
|
C=NOS(=O)(=O)N=C1C=C(C)C=N1
| false
|
CCCC(C)(C)CC1CCC(C)C1
|
N=C1C=CC=N1
| 201.207
| 49.2378
| 0.2926
| 4
| 0
| 20
| 80.45
|
CCNC1(CC)C(C)C2=NSN=C12
|
CCNC1(CC)c2nsnc2C1C
| false
|
CCCC1(CC)C(C)C2CCCC21
|
C1Cc2nsnc21
| 197.307
| 53.9697
| 1.87
| 4
| 1
| 28
| 37.81
|
NC1=C(C#C)C(=O)C=C1S(N)(=O)=O
|
C#CC1=C(N)C(S(N)(=O)=O)=CC1=O
| false
|
CCC1C(C)CC(C(C)(C)C)C1C
|
O=C1C=CC=C1
| 198.203
| 46.2436
| -1.4125
| 4
| 2
| 19
| 103.25
|
CCN(NC(N)=S)C1=NC(=O)CC1
|
CCN(NC(N)=S)C1=NC(=O)CC1
| true
|
CCC(CC(C)C)C1CCC(C)C1
|
O=C1CCC=N1
| 200.267
| 53.9771
| -0.2246
| 3
| 2
| 25
| 70.72
|
OC1C(=C)CC2(OCS2(=O)=O)C1=C
|
C=C1CC2(OCS2(=O)=O)C(=C)C1O
| false
|
CC1CC2(CCC2(C)C)C(C)C1C
|
C=C1CC(=C)C2(C1)OCS2(=O)=O
| 202.231
| 46.5066
| -0.0378
| 4
| 1
| 23
| 63.6
|
OC1=CC2=C(CCC2(O)CC#N)S1
|
N#CCC1(O)CCc2sc(O)cc21
| false
|
CCCC1(C)CCC2CC(C)CC21
|
c1cc2c(s1)CCC2
| 195.243
| 48.4316
| 1.50118
| 4
| 2
| 22
| 64.25
|
CON(CC1(N)CNC1)S(C)(=O)=O
|
CON(CC1(N)CNC1)S(C)(=O)=O
| true
|
CCC(CC1(C)CCC1)C(C)(C)C
|
C1CNC1
| 209.271
| 48.3469
| -1.8899
| 5
| 2
| 28
| 84.66
|
OS(=O)(=O)CC12CN1C(=O)NNC2
|
O=C1NNCC2(CS(=O)(=O)O)CN12
| false
|
CC1CCCC2(CC(C)(C)C)CC12
|
O=C1NNCC2CN12
| 207.211
| 42.387
| -1.8436
| 4
| 3
| 22
| 98.51
|
CC(=N)NS(=O)(=O)C(O)CN1CC1
|
CC(=N)NS(=O)(=O)C(O)CN1CC1
| true
|
CC(C)CC(C)(C)C(C)CC1CC1
|
C1CN1
| 207.255
| 47.903
| -1.46303
| 5
| 3
| 26
| 93.26
|
NCC1=C(N)C(N)=C(N)C(O)=C1Cl
|
NCc1c(N)c(N)c(N)c(O)c1Cl
| false
|
CCC1C(C)C(C)C(C)C(C)C1C
|
c1ccccc1
| 202.645
| 54.2454
| 0.2509
| 5
| 5
| 24
| 124.31
|
CCCCC1=CN=C2SC(=N)NN12
|
CCCCc1cnc2sc(=N)[nH]n12
| false
|
CCCCC1CCC2CC(C)CC12
|
N=c1[nH]n2ccnc2s1
| 196.279
| 51.8864
| 1.54597
| 4
| 2
| 25
| 56.94
|
CC1CN1NS(=O)(=O)C=C(N)C#C
|
C#CC(N)=CS(=O)(=O)NN1CC1C
| false
|
CCC(C)CC(C)(C)CC1CC1C
|
C1CN1
| 201.251
| 49.3269
| -1.0418
| 4
| 2
| 24
| 75.2
|
CC1OCC(O1)S(=O)(=O)NN=CN
|
CC1OCC(S(=O)(=O)NN=CN)O1
| false
|
CCCCC(C)(C)C1CCC(C)C1
|
C1COCO1
| 209.227
| 45.0219
| -1.4733
| 5
| 2
| 24
| 103.01
|
CN1CC1C1=COC(=C)S(=O)(=O)C1
|
C=C1OC=C(C2CN2C)CS1(=O)=O
| false
|
CC1CC1C1CCC(C)C(C)(C)C1
|
C=C1OC=C(C2CN2)CS1(=O)=O
| 201.247
| 48.5128
| 0.1005
| 4
| 0
| 24
| 46.38
|
NC1CC(OC(=O)C1)C1=NC=NS1
|
NC1CC(=O)OC(c2ncns2)C1
| false
|
CC1CC(C)CC(C2CCCC2)C1
|
O=C1CCCC(c2ncns2)O1
| 199.235
| 45.9514
| 0.2435
| 6
| 1
| 22
| 78.1
|
CN(C)S(=O)(=O)C1CCOCCN1
|
CN(C)S(=O)(=O)C1CCOCCN1
| true
|
CC(C)C(C)(C)C1CCCCCC1
|
C1CNCCOC1
| 208.283
| 49.8335
| -0.7862
| 4
| 1
| 29
| 58.64
|
CC(OC1=CC(N)=CC=C1Cl)=NN
|
CC(=NN)Oc1cc(N)ccc1Cl
| false
|
CCC(C)CC1CC(C)CCC1C
|
c1ccccc1
| 199.641
| 53.7888
| 1.5931
| 4
| 2
| 23
| 73.63
|
CCOS(=O)(=O)C1CN2CC2C=C1
|
CCOS(=O)(=O)C1C=CC2CN2C1
| false
|
CCCC(C)(C)C1CCC2CC2C1
|
C1=CC2CN2CC1
| 203.263
| 48.8348
| -0.0247
| 4
| 0
| 26
| 46.38
|
COC1=C(NC(=O)S1)C(=O)N1CC1
|
COc1sc(=O)[nH]c1C(=O)N1CC1
| false
|
CCC1CC(C)CC1C(C)C1CC1
|
O=C(c1csc(=O)[nH]1)N1CC1
| 200.219
| 47.3952
| -0.0992
| 4
| 1
| 21
| 62.17
|
CC1(N)CS(=O)(=O)N(O)C1=CCN
|
CC1(N)CS(=O)(=O)N(O)C1=CCN
| true
|
CCCC1C(C)C(C)(C)CC1(C)C
|
C=C1CCS(=O)(=O)N1
| 207.255
| 47.1421
| -1.419
| 5
| 3
| 26
| 109.65
|
O=S(=O)(NN=CC#N)C1=CNCC1
|
N#CC=NNS(=O)(=O)C1=CNCC1
| false
|
CCCCCC(C)(C)C1CCCC1
|
C1=CNCC1
| 200.223
| 46.8632
| -0.75012
| 5
| 2
| 21
| 94.35
|
CC#CC1=C(C)SC2=C1NC(=O)N2
|
CC#Cc1c(C)sc2[nH]c(=O)[nH]c12
| false
|
CCCC1C(C)CC2CC(C)CC21
|
O=c1[nH]c2ccsc2[nH]1
| 192.243
| 54.0854
| 1.59752
| 2
| 2
| 21
| 48.65
|
OC1=C(NCC#CCC=C)SC=N1
|
C=CCC#CCNc1scnc1O
| false
|
CCCCCCCC1CCCC1C
|
c1cscn1
| 194.259
| 54.8585
| 1.8401
| 4
| 2
| 23
| 45.15
|
CC(C)C1CC1C1CN1C(=S)NN
|
CC(C)C1CC1C1CN1C(=S)NN
| true
|
CCC(C)C1CC1C1CC1C(C)C
|
C1CC1C1CN1
| 199.323
| 56.8501
| 0.7109
| 2
| 2
| 30
| 41.06
|
CC1=CC(OCO1)C1=NC(=O)SN1
|
CC1=CC(c2nc(=O)s[nH]2)OCO1
| false
|
CC1CCCC(C2CCC(C)C2)C1
|
O=c1nc(C2C=COCO2)[nH]s1
| 200.219
| 46.2697
| 0.7806
| 5
| 1
| 21
| 64.21
|
CC1=CC(CC#CC(O)=O)=C(O)S1
|
Cc1cc(CC#CC(=O)O)c(O)s1
| false
|
CC(C)CCCC1CC(C)CC1C
|
c1ccsc1
| 196.227
| 49.8366
| 1.39262
| 3
| 2
| 21
| 57.53
|
OC1=CC2=C(OC1=CC#C)SN=C2
|
C#CC=C1Oc2sncc2C=C1O
| false
|
CCCC1CC2CCCC2CC1C
|
C=C1C=Cc2cnsc2O1
| 191.211
| 50.2638
| 1.9515
| 4
| 1
| 18
| 42.35
|
NC1(CC2=CC=NS2)CC2OC2C1
|
NC1(Cc2ccns2)CC2OC2C1
| false
|
CC1(CC2CCCC2)CC2CC2C1
|
c1cc(CC2CC3OC3C2)sn1
| 196.275
| 50.6314
| 0.9443
| 4
| 1
| 25
| 51.44
|
CC(CO)C1CCCC2=C1SN=N2
|
CC(CO)C1CCCc2nnsc21
| false
|
CCC(C)C1CCCC2CCCC21
|
C1CCc2snnc2C1
| 198.291
| 51.8378
| 1.5864
| 4
| 1
| 27
| 46.01
|
OCC1=C(C=C)C2CCC2S1(=O)=O
|
C=CC1=C(CO)S(=O)(=O)C2CCC12
| false
|
CCC1C2CCC2C(C)(C)C1CC
|
O=S1(=O)C=CC2CCC21
| 200.259
| 49.7406
| 0.6258
| 3
| 1
| 25
| 54.37
|
O=S1(=O)OC2(CCC3OC23)C2CC12
|
O=S1(=O)OC2(CCC3OC32)C2CC21
| false
|
CC1(C)CC2(CCC3CC32)C2CC21
|
O=S1(=O)OC2(CCC3OC32)C2CC21
| 202.231
| 42.5258
| 0.0349
| 4
| 0
| 23
| 55.9
|
CC(C)OS(=O)(=O)C(C)NC1CC1
|
CC(C)OS(=O)(=O)C(C)NC1CC1
| true
|
CC(C)CC(C)(C)C(C)CC1CC1
|
C1CC1
| 207.295
| 50.7605
| 0.8392
| 4
| 1
| 30
| 55.4
|
OCC1(C=O)C2OC1C1=C2SN=C1
|
O=CC1(CO)C2OC1c1sncc12
| false
|
CCC1(CC)C2CC1C1CCCC12
|
c1nsc2c1C1CC2O1
| 197.215
| 44.2638
| 0.4467
| 5
| 1
| 20
| 59.42
|
NC(N)=C1CC2NC2C=CS1(=O)=O
|
NC(N)=C1CC2NC2C=CS1(=O)=O
| true
|
CC(C)C1CC2CC2CCC1(C)C
|
C=C1CC2NC2C=CS1(=O)=O
| 201.251
| 48.7893
| -1.2545
| 5
| 3
| 24
| 108.12
|
N=CN1NCC2OC(C2=O)S1(=O)=O
|
N=CN1NCC2OC(C2=O)S1(=O)=O
| true
|
CCC1CCC2CC(C2C)C1(C)C
|
O=C1C2CNNS(=O)(=O)C1O2
| 205.195
| 41.2132
| -1.96253
| 6
| 2
| 20
| 99.56
|
O=S1(=O)CC=CC11CNC2CC2O1
|
O=S1(=O)CC=CC12CNC1CC1O2
| false
|
CC1(C)CCCC12CCC1CC1C2
|
O=S1(=O)CC=CC12CNC1CC1O2
| 201.247
| 46.9385
| -0.572
| 4
| 1
| 24
| 55.4
|
ON1SC=C2C3CC4OC3C4N=C12
|
ON1SC=C2C1=NC1C3CC2C1O3
| false
|
CC1CCC2C1CC1C3CC1C2C3
|
C1=C2C(=NC3C4CC2C3O4)NS1
| 196.231
| 47.2905
| 0.7913
| 5
| 1
| 21
| 45.06
|
CN1CCC(C#N)=C(N)NS1(=O)=O
|
CN1CCC(C#N)=C(N)NS1(=O)=O
| true
|
CCC1CCC(C)C(C)(C)CC1C
|
O=S1(=O)NC=CCCN1
| 202.239
| 46.1289
| -1.14982
| 4
| 2
| 23
| 99.22
|
CCCS(=O)(=O)C(=C)C(C)OC=O
|
C=C(C(C)OC=O)S(=O)(=O)CCC
| false
|
CCCC(C)C(C)C(C)(C)CCC
| 206.263
| 49.8288
| 0.8864
| 4
| 0
| 27
| 60.44
|
|
OCCC=CN1N=C(SC1=O)C=O
|
O=Cc1nn(C=CCCO)c(=O)s1
| false
|
CCCCCC1CC(CC)CC1C
|
O=c1[nH]ncs1
| 200.219
| 48.7943
| -0.0296
| 6
| 1
| 21
| 72.19
|
OC1C2C3CC3S(=O)(=O)C=CC12O
|
O=S1(=O)C=CC2(O)C(O)C2C2CC21
| false
|
CC1C2C3CC3C(C)(C)CCC12C
|
O=S1(=O)C=CC2CC2C2CC21
| 202.231
| 44.4014
| -0.9612
| 4
| 2
| 23
| 74.6
|
C=NOCC1=NSC2=C1N=CC2=C
|
C=NOCc1nsc2c1N=CC2=C
| false
|
CCCCC1CCC2C(C)CCC12
|
C=C1C=Nc2cnsc21
| 193.231
| 53.638
| 2.0044
| 5
| 0
| 20
| 46.84
|
ClC1=CC=C2N3CC(=O)CC3C2=C1
|
O=C1CC2c3cc(Cl)ccc3N2C1
| false
|
CC1CCC2C(C1)C1CC(C)CC21
|
O=C1CC2c3ccccc3N2C1
| 193.633
| 51.163
| 2.1739
| 2
| 0
| 21
| 20.31
|
CC1C(CS(=O)(=O)C1(O)C=O)C#N
|
CC1C(C#N)CS(=O)(=O)C1(O)C=O
| false
|
CCC1CC(C)(C)C(C)(CC)C1C
|
O=S1(=O)CCCC1
| 203.219
| 43.0676
| -0.92182
| 5
| 1
| 22
| 95.23
|
CN1C=CC(N)C2OC2CNC1=S
|
CN1C=CC(N)C2OC2CNC1=S
| true
|
CC1CCC(C)C2CC2CCC1C
|
S=C1NC=CCC2OC2CN1
| 199.279
| 54.1401
| -0.5853
| 3
| 2
| 26
| 53.82
|
CCN=C1C=C(SN1O)C=NNC
|
CCN=c1cc(C=NNC)sn1O
| false
|
CCCCC1CC(C)C(CCC)C1
|
N=c1ccs[nH]1
| 200.267
| 52.2512
| 0.2608
| 6
| 2
| 25
| 61.91
|
CC1=CC(=C)S(=O)(=O)C1CN1CC1
|
C=C1C=C(C)C(CN2CC2)S1(=O)=O
| false
|
CC1CC(C)C(C)(C)C1CC1CC1
|
C=C1C=CC(CN2CC2)S1(=O)=O
| 199.275
| 52.0448
| 0.559
| 3
| 0
| 26
| 37.15
|
NC(=N)CC1=CSC2=C1ONC=N2
|
N=C(N)Cc1csc2c1ONC=N2
| false
|
CC(C)CC1CCC2CCCCC21
|
C1=Nc2sccc2ON1
| 196.235
| 51.8528
| 0.78337
| 5
| 3
| 21
| 83.49
|
COC1=CC2(NCS2(=O)=O)C(C)=C1
|
COC1=CC2(NCS2(=O)=O)C(C)=C1
| true
|
CCC1CC(C)C2(CCC2(C)C)C1
|
O=S1(=O)CNC12C=CC=C2
| 201.247
| 48.5025
| 0.1484
| 4
| 1
| 24
| 55.4
|
CNC1CC1(NC(N)=S)C=CC#C
|
C#CC=CC1(NC(N)=S)CC1NC
| false
|
CCCCC1(CC(C)C)CC1CC
|
C1CC1
| 195.291
| 58.0898
| -0.2605
| 2
| 3
| 26
| 50.08
|
OC1CC2=C(SN=N2)C2C=COC12
|
OC1Cc2nnsc2C2C=COC12
| false
|
CC1CC2CCCC2C2CCCC12
|
C1=CC2c3snnc3CCC2O1
| 196.231
| 46.3738
| 0.4512
| 5
| 1
| 21
| 55.24
|
NC1C(CO)CC1(CO)NC(N)=S
|
NC(=S)NC1(CO)CC(CO)C1N
| false
|
CCC1CC(CC)(CC(C)C)C1C
|
C1CCC1
| 205.283
| 52.9061
| -2.1098
| 4
| 5
| 28
| 104.53
|
NNS(=O)(=O)C1=CC2C3OC1OC23
|
NNS(=O)(=O)C1=CC2C3OC1OC23
| true
|
CCC(C)(C)C1CC2C3CC1CC32
|
C1=CC2C3OC1OC23
| 204.207
| 41.3499
| -1.5831
| 5
| 2
| 21
| 90.65
|
NC(CO)C1OC1C1=CNC(=O)S1
|
NC(CO)C1OC1c1c[nH]c(=O)s1
| false
|
CCC(C)C1CC1C1CCC(C)C1
|
O=c1[nH]cc(C2CO2)s1
| 202.235
| 47.6149
| -0.8041
| 5
| 3
| 23
| 91.64
|
CC1=C(O)C(Cl)=C2N1CC=C2CN
|
Cc1c(O)c(Cl)c2n1CC=C2CN
| false
|
CCC1CCC2C(C)C(C)C(C)C12
|
C1=Cc2cccn2C1
| 198.653
| 52.8752
| 1.51122
| 3
| 2
| 24
| 51.18
|
CC(N)CC1=CC(O)=C(S1)N(C)C
|
CC(N)Cc1cc(O)c(N(C)C)s1
| false
|
CC(C)CC1CC(C)C(C(C)C)C1
|
c1ccsc1
| 200.307
| 57.6642
| 1.4094
| 4
| 2
| 29
| 49.49
|
CCS(=O)(=O)C1OC2C1COC2=O
|
CCS(=O)(=O)C1OC2C(=O)OCC21
| false
|
CCC(C)(C)C1CC2C(C)CCC21
|
O=C1OCC2COC12
| 206.219
| 42.5708
| -0.681
| 5
| 0
| 23
| 69.67
|
CN1C(CO)S(=O)(=O)C2=NOC=C12
|
CN1c2conc2S(=O)(=O)C1CO
| false
|
CCC1C(C)C2CCCC2C1(C)C
|
O=S1(=O)CNc2conc21
| 204.207
| 42.9656
| -0.7835
| 6
| 1
| 21
| 83.64
|
CC1C2CC1N=C1SC=C(C)N1O2
|
CC1=CSC2=NC3CC(ON12)C3C
| false
|
CC1CCC2CC3CC(CC12)C3C
|
C1=CN2OC3CC(C3)N=C2S1
| 196.275
| 53.064
| 1.9747
| 4
| 0
| 25
| 24.83
|
CC(C)(C)OC1=NC(N)=C(S1)C=O
|
CC(C)(C)Oc1nc(N)c(C=O)s1
| false
|
CCC1CC(CC(C)(C)C)CC1C
|
c1cscn1
| 200.263
| 52.2949
| 1.7151
| 5
| 1
| 25
| 65.21
|
OC12CC3(CCC1N3)C1=NSC=C21
|
OC12CC3(CCC1N3)c1nscc12
| false
|
CC12CC3(CCC1C3)C1CCCC12
|
c1snc2c1C1CC23CCC1N3
| 194.259
| 48.4635
| 0.6953
| 4
| 2
| 23
| 45.15
|
NC(=S)NC=CC1(CCCC1)C#N
|
N#CC1(C=CNC(N)=S)CCCC1
| false
|
CCC1(CCCC(C)C)CCCC1
|
C1CCCC1
| 195.291
| 55.5751
| 1.41728
| 2
| 2
| 26
| 61.84
|
CC1N(C=N)C(=O)COCS1(=O)=O
|
CC1N(C=N)C(=O)COCS1(=O)=O
| true
|
CCC1C(C)CCCC(C)(C)C1C
|
O=C1COCS(=O)(=O)CN1
| 206.223
| 44.8305
| -0.82943
| 5
| 1
| 23
| 87.53
|
CN1OS(=O)(=O)C(=CC=O)N=C1C
|
CC1=NC(=CC=O)S(=O)(=O)ON1C
| false
|
CCCC1CC(C)C(C)CC1(C)C
|
C=C1N=CNOS1(=O)=O
| 204.207
| 45.0238
| -0.3481
| 6
| 0
| 21
| 76.04
|
CC(N)C=CC1NCC2=C1SC=C2
|
CC(N)C=CC1NCc2ccsc21
| false
|
CC(C)CCC1CCC2CCCC21
|
c1cc2c(s1)CNC2
| 194.303
| 56.6891
| 1.7958
| 3
| 2
| 27
| 38.05
|
CCCC(N=CNO)C1=CSC=C1
|
CCCC(N=CNO)c1ccsc1
| false
|
CCCCC(CCC)C1CCCC1
|
c1ccsc1
| 198.291
| 55.3822
| 2.5964
| 3
| 2
| 27
| 44.62
|
CCCC1=C(N)SC(=NO)N1CC
|
CCCc1c(N)sc(=NO)n1CC
| false
|
CCCC1C(C)CC(CC)C1CC
|
N=c1[nH]ccs1
| 201.295
| 53.7399
| 1.3941
| 5
| 2
| 28
| 63.54
|
COC(CCN)CCNNC(N)=S
|
COC(CCN)CCNNC(N)=S
| true
|
CCCC(CC)CCCCC(C)C
| 206.315
| 57.0092
| -0.9219
| 4
| 4
| 31
| 85.33
|
|
NC(=O)C#CC1=CSC2=C1ON=N2
|
NC(=O)C#Cc1csc2nnoc12
| false
|
CC(C)CCC1CCC2CCCC21
|
c1cc2onnc2s1
| 193.187
| 45.7534
| 0.1211
| 5
| 1
| 16
| 82.01
|
S=C1NC2C3CCC(N1)C3C2C#N
|
N#CC1C2NC(=S)NC3CCC2C31
| false
|
CCC1C2CC(C)CC3CCC2C31
|
S=C1NC2CC3C(CCC23)N1
| 193.275
| 51.7624
| 0.38088
| 2
| 2
| 24
| 47.85
|
CC=CCON1C(=N)SC(C)=C1C
|
CC=CCOn1c(C)c(C)sc1=N
| false
|
CCCCCC1C(C)CC(C)C1C
|
N=c1[nH]ccs1
| 198.291
| 53.8987
| 1.65061
| 4
| 1
| 27
| 38.01
|
C1CN1C1C=NOC1C1=CC=NS1
|
C1=NOC(c2ccns2)C1N1CC1
| false
|
C1CCC(C2CCCC2C2CC2)C1
|
C1=NOC(c2ccns2)C1N1CC1
| 195.247
| 49.793
| 0.8844
| 5
| 0
| 22
| 37.49
|
CN(C)C(C#N)C1=CSN=C1NO
|
CN(C)C(C#N)c1csnc1NO
| false
|
CCC1CCCC1C(CC)C(C)C
|
c1cnsc1
| 198.251
| 49.5642
| 1.07048
| 6
| 2
| 23
| 72.18
|
O=S1(=O)C2C3CC3C11NCC3C2C13
|
O=S1(=O)C2C3CC3C13NCC1C2C13
| false
|
CC1(C)C2C3CC3C13CCC1C2C13
|
O=S1(=O)C2C3CC3C13NCC1C2C13
| 197.259
| 45.5085
| -0.4052
| 3
| 1
| 24
| 46.17
|
NCC1(CNC1)OC1=C(N)SC=N1
|
NCC1(Oc2ncsc2N)CNC1
| false
|
CCC1(CC2CCCC2C)CCC1
|
c1nc(OC2CNC2)cs1
| 200.267
| 51.8095
| -0.5952
| 6
| 3
| 25
| 86.19
|
CNS(=O)(=O)OC1=NCCCCN1
|
CNS(=O)(=O)OC1=NCCCCN1
| true
|
CCC(C)(C)CC1CCCCCC1
|
C1=NCCCCN1
| 207.255
| 48.6032
| -0.7934
| 5
| 2
| 26
| 79.79
|
CC1COC(=CNC(N)=S)C1C=O
|
CC1COC(=CNC(N)=S)C1C=O
| true
|
CCC1C(C)CCC1CCC(C)C
|
C=C1CCCO1
| 200.263
| 52.6741
| 0.1424
| 3
| 2
| 25
| 64.35
|
NC1=C(NCCCNC=O)C=CS1
|
Nc1sccc1NCCCNC=O
| false
|
CCCCCCCC1CCCC1C
|
c1ccsc1
| 199.279
| 55.9048
| 0.8783
| 4
| 3
| 26
| 67.15
|
CC(C)OCC1C2C=CS(=O)(=O)N12
|
CC(C)OCC1C2C=CS(=O)(=O)N21
| false
|
CC(C)CCC1C2CCC(C)(C)C12
|
O=S1(=O)C=CC2CN21
| 203.263
| 48.5628
| 0.3213
| 3
| 0
| 26
| 46.38
|
CC1(OCC1O)C1=CN=CC(Cl)=C1
|
CC1(c2cncc(Cl)c2)OCC1O
| false
|
CC1CCCC(C2(C)CCC2C)C1
|
c1cncc(C2CCO2)c1
| 199.637
| 48.5578
| 1.3413
| 3
| 1
| 23
| 42.35
|
CS(=O)(=O)OCC(N)C(=O)NN=C
|
C=NNC(=O)C(N)COS(C)(=O)=O
| false
|
CCCC(C)C(C)CCC(C)(C)C
| 209.227
| 46.4629
| -1.9783
| 6
| 2
| 24
| 110.85
|
|
NCC1(CC#C)N(O)C(=S)NC1=C
|
C#CCC1(CN)C(=C)NC(=S)N1O
| false
|
CCCC1(CC)C(C)CC(C)C1C
|
C=C1CNC(=S)N1
| 197.263
| 53.7346
| -0.1998
| 3
| 3
| 24
| 61.52
|
CC1(CCONC(N)=S)CN1C=O
|
CC1(CCONC(N)=S)CN1C=O
| true
|
CCC1CC1(C)CCCCC(C)C
|
C1CN1
| 203.267
| 51.6651
| -0.628
| 3
| 2
| 26
| 67.36
|
CC12NC1C=CC2=CNS(N)(=O)=O
|
CC12NC1C=CC2=CNS(N)(=O)=O
| true
|
CC(C)(C)CCC1CCC2CC12C
|
C=C1C=CC2NC12
| 201.251
| 48.7946
| -1.0363
| 3
| 3
| 24
| 94.13
|
CC1OC1C=C(CS(N)(=O)=O)C#C
|
C#CC(=CC1OC1C)CS(N)(=O)=O
| false
|
CCC(CC1CC1C)CC(C)(C)C
|
C1CO1
| 201.247
| 49.2252
| -0.3782
| 3
| 1
| 24
| 72.69
|
CCCC1(C(C)C1(C)O)S(N)(=O)=O
|
CCCC1(S(N)(=O)=O)C(C)C1(C)O
| false
|
CCCC1(C(C)(C)C)C(C)C1(C)C
|
C1CC1
| 207.295
| 50.534
| 0.2145
| 3
| 2
| 30
| 80.39
|
OC1=CSC(N=CNOC2CC2)=N1
|
Oc1csc(N=CNOC2CC2)n1
| false
|
CC1CCC(CCCCC2CC2)C1
|
C(=Nc1nccs1)NOC1CC1
| 199.235
| 49.1735
| 1.1921
| 5
| 2
| 22
| 66.74
|
CC#CC=C(C=CC#C)S(O)(=O)=O
|
C#CC=CC(=CC#CC)S(=O)(=O)O
| false
|
CCCCC(CCCC)C(C)(C)C
| 196.227
| 51.0546
| 0.9708
| 2
| 1
| 21
| 54.37
|
|
CC1(CN=CN2C(=O)SN=C12)C=C
|
C=CC1(C)CN=Cn2c1nsc2=O
| false
|
CCC1(C)CCCC2C(C)CCC21
|
O=c1snc2n1C=NCC2
| 195.247
| 52.68
| 0.6385
| 5
| 0
| 22
| 47.25
|
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