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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CC1C1CCON1S(C)(=O)=O
|
CC1CC1C1CCON1S(C)(=O)=O
| true
|
CC1CC1C1CCCC1C(C)(C)C
|
C1CC(C2CC2)NO1
| 205.279
| 48.3108
| 0.6079
| 3
| 0
| 28
| 46.61
|
O=CCC#CC(=O)C1CNS1(=O)=O
|
O=CCC#CC(=O)C1CNS1(=O)=O
| true
|
CCCCCC(C)C1CCC1(C)C
|
O=S1(=O)CCN1
| 201.203
| 44.1745
| -1.5505
| 4
| 1
| 20
| 80.31
|
CC1=C(N=CO1)C1=C(Cl)C(C)=NO1
|
Cc1noc(-c2ncoc2C)c1Cl
| false
|
CC1CCC(C2CCCC2C)C1C
|
c1cc(-c2cocn2)on1
| 198.609
| 46.484
| 2.59984
| 4
| 0
| 20
| 52.06
|
O=S1(=O)NC2CC3CC1(OC23)C#C
|
C#CC12CC3CC(NS1(=O)=O)C3O2
| false
|
CCC12CC3CC(CC1(C)C)C3C2
|
O=S1(=O)NC2CC3CC1OC32
| 199.231
| 45.0045
| -0.5737
| 3
| 1
| 22
| 55.4
|
NC=NCCS(=O)(=O)C1CCC1O
|
NC=NCCS(=O)(=O)C1CCC1O
| true
|
CCCCCC(C)(C)C1CCC1C
|
C1CCC1
| 206.267
| 50.362
| -1.0885
| 4
| 2
| 27
| 92.75
|
CC1COS(=O)(=O)C1C(O)CC=C
|
C=CCC(O)C1C(C)COS1(=O)=O
| false
|
CCCC(C)C1C(C)CCC1(C)C
|
O=S1(=O)CCCO1
| 206.263
| 48.6446
| 0.2881
| 4
| 1
| 27
| 63.6
|
CNN=C(C)C1=C(C)CNC(=S)N1
|
CNN=C(C)C1=C(C)CNC(=S)N1
| true
|
CCCC(C)C1CC(C)CCC1C
|
S=C1NC=CCN1
| 198.295
| 58.6051
| 0.3334
| 3
| 3
| 27
| 48.45
|
CC(CNN=C1OC=CS1)N(C)C
|
CC(CNN=c1occs1)N(C)C
| false
|
CC(C)C(C)CCCC1CCCC1
|
N=c1occs1
| 201.295
| 53.2997
| 0.6965
| 5
| 1
| 28
| 40.77
|
CC1=NN=CC2C1S(=O)(=O)CC2=C
|
C=C1CS(=O)(=O)C2C(C)=NN=CC12
| false
|
CC1CC(C)(C)C2C(C)CCCC12
|
C=C1CS(=O)(=O)C2C=NN=CC12
| 198.247
| 51.8058
| 0.4161
| 4
| 0
| 23
| 58.86
|
CC1NC1C1OC2=C(SN=N2)C=C1
|
CC1NC1C1C=Cc2snnc2O1
| false
|
CC1CC1C1CCC2CCCC2C1
|
C1=CC(C2CN2)Oc2nnsc21
| 195.247
| 49.7447
| 0.6726
| 5
| 1
| 22
| 56.95
|
CC=CC1(CC#C)CN1NC(N)=S
|
C#CCC1(C=CC)CN1NC(N)=S
| false
|
CCCC1(CCC)CC1CC(C)C
|
C1CN1
| 195.291
| 57.6221
| 0.3884
| 2
| 2
| 26
| 41.06
|
NC(=S)N1CCC(O)C2CC12C=C
|
C=CC12CC1C(O)CCN2C(N)=S
| false
|
CCC12CC1C(C)CCC2C(C)C
|
C1CNC2CC2C1
| 198.291
| 55.1502
| 0.2413
| 2
| 2
| 27
| 49.49
|
CC(=C)C1(CS(C)(=O)=O)NC1C#C
|
C#CC1NC1(CS(C)(=O)=O)C(=C)C
| false
|
CCC1CC1(CC(C)(C)C)C(C)C
|
C1CN1
| 199.275
| 53.0125
| -0.0491
| 3
| 1
| 26
| 56.08
|
OCCC#CC1=CC(NC=N)=CS1
|
N=CNc1csc(C#CCCO)c1
| false
|
CCCCCC1CCC(CCC)C1
|
c1ccsc1
| 194.259
| 55.3062
| 1.50097
| 3
| 3
| 23
| 56.11
|
CC1C=CC2=C1N1SC(C)=NC1=N2
|
Cc1nc2nc3c(n2s1)C(C)C=C3
| false
|
CC1CC2CC3CCC(C)C3C2C1
|
C1=Cc2nc3ncsn3c2C1
| 191.259
| 53.05
| 2.22952
| 4
| 0
| 22
| 30.19
|
ON1C=CC(=C1)C(=C)C1=NC=NS1
|
C=C(c1ccn(O)c1)c1ncns1
| false
|
CC1CCC(C(C)C2CCCC2)C1
|
C=C(c1cc[nH]c1)c1ncns1
| 193.231
| 49.6615
| 1.6384
| 5
| 1
| 20
| 50.94
|
NC1CC(N)C1OCC1=CSN=N1
|
NC1CC(N)C1OCc1csnn1
| false
|
CC1CC(C)C1CCC1CCCC1
|
c1snnc1COC1CCC1
| 200.267
| 49.0538
| -0.5184
| 6
| 2
| 25
| 87.05
|
CC1=NCC2(C)C(O)C2S(=O)(=O)N1
|
CC1=NCC2(C)C(O)C2S(=O)(=O)N1
| true
|
CC1CCC2(C)C(C)C2C(C)(C)C1
|
O=S1(=O)NC=NCC2CC21
| 204.251
| 47.9333
| -0.9128
| 4
| 2
| 25
| 78.76
|
CCC(=C)C1OS(=O)(=O)N2CC12C
|
C=C(CC)C1OS(=O)(=O)N2CC12C
| false
|
CCC(C)C1CC(C)(C)C2CC12C
|
O=S1(=O)OCC2CN21
| 203.263
| 48.3348
| 0.6705
| 3
| 0
| 26
| 46.38
|
COCCS(=O)(=O)N(C=C)C(N)=S
|
C=CN(C(N)=S)S(=O)(=O)CCOC
| false
|
CCCCC(C)(C)C(CC)C(C)C
| 224.307
| 54.4842
| -0.3483
| 4
| 1
| 25
| 72.63
|
|
CC1NC11C2CN3C2CS(=O)(=O)C13
|
CC1NC12C1CN3C1CS(=O)(=O)C32
| false
|
CC1CC12C1CC3C1CC(C)(C)C32
|
O=S1(=O)CC2C3CN2C1C31CN1
| 200.263
| 46.8875
| -1.2146
| 4
| 1
| 25
| 59.32
|
NN1C(=NC(=N)C(Cl)=C1O)C1CC1
|
N=c1nc(C2CC2)n(N)c(O)c1Cl
| false
|
CC1CC(C2CC2)C(C)C(C)C1C
|
N=c1cc[nH]c(C2CC2)n1
| 200.629
| 46.8819
| 0.31277
| 5
| 3
| 22
| 87.92
|
CC12CC(C1)C1=C(Cl)C(Cl)=C(C2)O1
|
CC12Cc3oc(c(Cl)c3Cl)C(C1)C2
| false
|
CC1C2CC(C3CC(C)(C2)C3)C1C
|
c1cc2oc1CC1CC2C1
| 217.095
| 52.514
| 4.0262
| 1
| 0
| 23
| 13.14
|
NCCC(=C)N1OC=NOS1(=O)=O
|
C=C(CCN)N1OC=NOS1(=O)=O
| false
|
CCCC(C)C1CCCCC1(C)C
|
O=S1(=O)NOC=NO1
| 207.211
| 44.2322
| -0.6992
| 6
| 1
| 22
| 94.22
|
NC1CNC1C1=C(Cl)C=NC(=N)O1
|
N=c1ncc(Cl)c(C2NCC2N)o1
| false
|
CC1CCC(C)C(C2CCC2C)C1
|
N=c1nccc(C2CCN2)o1
| 200.629
| 46.0868
| -0.22093
| 5
| 3
| 22
| 87.93
|
CC(=CN1N=CCCS1(=O)=O)C#N
|
CC(C#N)=CN1N=CCCS1(=O)=O
| false
|
CCC(C)CC1CCCCC1(C)C
|
O=S1(=O)CCC=NN1
| 199.235
| 48.1048
| 0.43508
| 4
| 0
| 22
| 73.53
|
CC1=CC2C3(CC13)N=CNS2(=O)=O
|
CC1=CC2C3(CC13)N=CNS2(=O)=O
| true
|
CC1CC2C(C)(C)CCCC23CC13
|
O=S1(=O)NC=NC23CC2C=CC31
| 198.247
| 48.9305
| 0.0349
| 3
| 1
| 23
| 58.53
|
NC(=S)NC1CC(O)C(C1)C(O)=O
|
NC(=S)NC1CC(O)C(C(=O)O)C1
| false
|
CC(C)CC1CC(C)C(C(C)C)C1
|
C1CCCC1
| 204.251
| 50.0757
| -0.9563
| 3
| 4
| 25
| 95.58
|
CC1OC2=C(SC(CN)=N2)C1(C)N
|
CC1Oc2nc(CN)sc2C1(C)N
| false
|
CCC1CC2CC(C)C(C)(C)C2C1
|
c1nc2c(s1)CCO2
| 199.279
| 51.6348
| 0.5566
| 5
| 2
| 26
| 74.16
|
CC1(C)C2CC(C(=O)C=C2)S1(=O)=O
|
CC1(C)C2C=CC(=O)C(C2)S1(=O)=O
| false
|
CC1CCC2CC1C(C)(C)C2(C)C
|
O=C1C=CC2CC1S(=O)(=O)C2
| 200.259
| 49.0408
| 0.7072
| 3
| 0
| 25
| 51.21
|
CC(O)C(N)C1=C(CO)SC=C1C
|
Cc1csc(CO)c1C(N)C(C)O
| false
|
CCC1CCC(C)C1C(C)C(C)C
|
c1ccsc1
| 201.291
| 53.588
| 0.92942
| 4
| 3
| 28
| 66.48
|
CC12OC(C=C1C#N)C1=C2SC=N1
|
CC12OC(C=C1C#N)c1ncsc12
| false
|
CCC1CC2CC1(C)C1CCCC21
|
C1=CC2OC1c1ncsc12
| 190.227
| 46.988
| 1.89318
| 4
| 0
| 19
| 45.91
|
CC12C(O)C(=O)N1NS(=O)(=O)C2N
|
CC12C(O)C(=O)N1NS(=O)(=O)C2N
| true
|
CC1C(C)C2(C)C1CC(C)(C)C2C
|
O=C1CC2CS(=O)(=O)NN12
| 207.211
| 41.2887
| -2.919
| 5
| 3
| 22
| 112.73
|
CNN1CCC2(NC2C=O)S1(=O)=O
|
CNN1CCC2(NC2C=O)S1(=O)=O
| true
|
CCC1CCC2(CC2CC)C1(C)C
|
O=S1(=O)NCCC12CN2
| 205.239
| 45.0212
| -1.9767
| 5
| 2
| 24
| 88.42
|
CC(=C)C1=CC2=NC3CC3ON2S1
|
C=C(C)C1=CC2=NC3CC3ON2S1
| false
|
CC(C)C1CC2CC3CC3CC2C1
|
C1=CC2=NC3CC3ON2S1
| 194.259
| 53.04
| 1.8948
| 4
| 0
| 23
| 24.83
|
OCC1=NC2=C(S1)C(O)CCC2O
|
OCc1nc2c(s1)C(O)CCC2O
| false
|
CCC1CC2C(C)CCC(C)C2C1
|
c1nc2c(s1)CCCC2
| 201.247
| 47.1904
| 0.496
| 5
| 3
| 24
| 73.58
|
NCC1=NOS(=O)(=O)C=CC1CO
|
NCC1=NOS(=O)(=O)C=CC1CO
| true
|
CCC1CCC(C)(C)CCC1CC
|
O=S1(=O)C=CCC=NO1
| 206.223
| 46.21
| -1.2167
| 6
| 2
| 23
| 101.98
|
ClC1=C2C3OC4CN=C(C34)N2N=C1
|
Clc1cnn2c1C1OC3CN=C2C31
| false
|
CC1CCC2C3CCC4CC(C12)C43
|
c1cc2n(n1)C1=NCC3OC2C13
| 195.609
| 46.041
| 0.8664
| 4
| 0
| 19
| 39.41
|
CC1CS(=O)(=O)OC2=CC=CCC12
|
CC1CS(=O)(=O)OC2=CC=CCC21
| false
|
CC1CC(C)(C)CC2CCCCC12
|
O=S1(=O)CCC2CC=CC=C2O1
| 200.259
| 49.3658
| 1.4425
| 3
| 0
| 25
| 43.37
|
CC(N)C(C)(NC=O)C1=CSN=N1
|
CC(N)C(C)(NC=O)c1csnn1
| false
|
CCCC(C)(C(C)C)C1CCCC1
|
c1csnn1
| 200.267
| 50.1101
| -0.1535
| 5
| 2
| 25
| 80.9
|
O=C1N=COC2=C1SN=C2CC#C
|
C#CCc1nsc2c(=O)ncoc12
| false
|
CCCC1CCC2C(C)CCCC12
|
O=c1ncoc2cnsc12
| 192.199
| 48.488
| 0.8202
| 5
| 0
| 17
| 55.99
|
CC1C(O)C(C1O)C1=CSC(=N)N1
|
CC1C(O)C(c2csc(=N)[nH]2)C1O
| false
|
CC1CCC(C2C(C)C(C)C2C)C1
|
N=c1[nH]c(C2CCC2)cs1
| 200.263
| 48.443
| 0.01077
| 4
| 4
| 25
| 80.1
|
CC(C#CCO)C(=C)C1=CC=NS1
|
C=C(c1ccns1)C(C)C#CCO
| false
|
CCCCC(C)C(C)C1CCCC1
|
c1cnsc1
| 193.271
| 55.1738
| 1.7881
| 3
| 1
| 24
| 33.12
|
CS(=O)(=O)CC1OC2C(O)C2C1O
|
CS(=O)(=O)CC1OC2C(O)C2C1O
| true
|
CC1C(CC(C)(C)C)CC2C(C)C12
|
C1CC2CC2O1
| 208.235
| 43.8754
| -1.85
| 5
| 2
| 25
| 83.83
|
CCC(=CC#CC)S(=O)(=O)N(C)O
|
CC#CC=C(CC)S(=O)(=O)N(C)O
| false
|
CCCCC(CC)C(C)(C)C(C)C
| 203.263
| 50.2933
| 0.9544
| 3
| 1
| 26
| 57.61
|
|
CC#CC1=C(CO)N(C)SC1=NO
|
CC#Cc1c(CO)n(C)sc1=NO
| false
|
CCCC1C(CC)CC(C)C1CC
|
N=c1cc[nH]s1
| 198.247
| 49.1143
| 0.2402
| 5
| 2
| 23
| 57.75
|
CCC1CCN1C1=C(SN=N1)C=C
|
C=Cc1snnc1N1CCC1CC
| false
|
CCC1CCCC1C1CCC1CC
|
c1snnc1N1CCC1
| 195.291
| 56.042
| 2.1698
| 4
| 0
| 26
| 29.02
|
CC1(CC(C=C)C(O)S1(=O)=O)C#N
|
C=CC1CC(C)(C#N)S(=O)(=O)C1O
| false
|
CCC1CC(C)(CC)C(C)(C)C1C
|
O=S1(=O)CCCC1
| 201.247
| 47.2486
| 0.20778
| 4
| 1
| 24
| 78.16
|
NCC=C(OCS(N)(=O)=O)C1CC1
|
NCC=C(OCS(N)(=O)=O)C1CC1
| true
|
CCCC(CCC(C)(C)C)C1CC1
|
C1CC1
| 206.267
| 48.9206
| -0.4984
| 4
| 2
| 27
| 95.41
|
CCC1=C(N)C2=C(N1)C(O)=C(N)S2
|
CCc1[nH]c2c(O)c(N)sc2c1N
| false
|
CCC1CC2C(C)C(C)CC2C1C
|
c1cc2sccc2[nH]1
| 197.263
| 56.0433
| 1.6618
| 4
| 4
| 24
| 88.06
|
C=CC(=C)C12CC1N=C1N=NSN21
|
C=CC(=C)C12CC1N=C1N=NSN12
| false
|
CCC(C)C12CC1CC1CCCC12
|
C1C2N=C3N=NSN3C12
| 192.247
| 52.194
| 1.9403
| 5
| 0
| 21
| 40.32
|
NC1=CC=C(C=C1Cl)C(C=C)C#N
|
C=CC(C#N)c1ccc(N)c(Cl)c1
| false
|
CCC(CC)C1CCC(C)C(C)C1
|
c1ccccc1
| 192.649
| 54.4154
| 2.71538
| 2
| 1
| 22
| 49.81
|
CC1=CC2(C)CC1N2S(=O)(=O)C=O
|
CC1=CC2(C)CC1N2S(=O)(=O)C=O
| true
|
CCC(C)(C)C1C2CC1(C)CC2C
|
C1=CC2CC1N2
| 201.247
| 48.0763
| 0.2993
| 3
| 0
| 24
| 54.45
|
CNC1(C=CCS1(=O)=O)C(=O)C=C
|
C=CC(=O)C1(NC)C=CCS1(=O)=O
| false
|
CCC(C)C1(CC)CCCC1(C)C
|
O=S1(=O)CC=CC1
| 201.247
| 49.9215
| -0.3582
| 4
| 1
| 24
| 63.24
|
CN1CC(NS1(=O)=O)C(C=C)C#C
|
C#CC(C=C)C1CN(C)S(=O)(=O)N1
| false
|
CCC(CC)C1CC(C)C(C)(C)C1
|
O=S1(=O)NCCN1
| 200.263
| 50.9935
| -0.4298
| 2
| 1
| 25
| 49.41
|
COC1COC2C(CS2(=O)=O)CO1
|
COC1COC2C(CO1)CS2(=O)=O
| false
|
CCC1CCC2CC(C)(C)C2CC1
|
O=S1(=O)CC2COCCOC21
| 208.235
| 43.7658
| -0.6236
| 5
| 0
| 25
| 61.83
|
NCCC(O)C1=NC2=C(O1)SC=C2
|
NCCC(O)c1nc2ccsc2o1
| false
|
CCCC(C)C1CC2CCCC2C1
|
c1nc2ccsc2o1
| 198.247
| 50.5172
| 1.2715
| 5
| 2
| 23
| 72.28
|
CN1N=NC2=C1S(=O)(=O)C1CC2O1
|
Cn1nnc2c1S(=O)(=O)C1CC2O1
| false
|
CC1CCC2C3CC(C3)C(C)(C)C12
|
O=S1(=O)c2[nH]nnc2C2CC1O2
| 201.207
| 40.4198
| -0.6101
| 6
| 0
| 20
| 74.08
|
NN1C(=N)C2OC2C2(CC2)S1(=O)=O
|
N=C1C2OC2C2(CC2)S(=O)(=O)N1N
| false
|
CC1C2CC2C2(CC2)C(C)(C)C1C
|
N=C1NS(=O)(=O)C2(CC2)C2OC12
| 203.223
| 43.2989
| -1.21723
| 5
| 2
| 22
| 99.78
|
CONC(=S)N(C)C1CC1CC=C
|
C=CCC1CC1N(C)C(=S)NOC
| false
|
CCCC(C)C(C)C1CC1CCC
|
C1CC1
| 200.307
| 57.2147
| 1.3187
| 2
| 1
| 29
| 24.5
|
NC(=S)N1NC2C(=C)CC3C1C23N
|
C=C1CC2C3N(C(N)=S)NC1C23N
| false
|
CC(C)C1CC2C(C)CC3C1C23C
|
C=C1CC2C3NNC1C23
| 196.279
| 53.5015
| -0.9254
| 3
| 3
| 25
| 67.31
|
CC1C2N3CS(=O)(=O)C1C3C2(C)O
|
CC1C2N3CS(=O)(=O)C1C3C2(C)O
| true
|
CC1C2C3C(CC2(C)C)C1C3(C)C
|
O=S1(=O)CN2C3CC2C1C3
| 203.263
| 46.7776
| -0.8056
| 4
| 1
| 26
| 57.61
|
O=S1(=O)C2OC3ON=CC1C3C=C2
|
O=S1(=O)C2C=CC3C(ON=CC31)O2
| false
|
CC1(C)C2CCC3C(CCCC31)C2
|
O=S1(=O)C2C=CC3C(ON=CC31)O2
| 201.203
| 43.5758
| -0.3458
| 5
| 0
| 20
| 64.96
|
CCS(=O)(=O)OCC(N)(CN)C#C
|
C#CC(N)(CN)COS(=O)(=O)CC
| false
|
CCC(C)(C)CCC(C)(CC)CC
| 206.267
| 50.2186
| -1.3579
| 5
| 2
| 27
| 95.41
|
|
CC(N1SC(=O)N=C1)C(C)(O)C#N
|
CC(n1cnc(=O)s1)C(C)(O)C#N
| false
|
CCC(C)(C)C(C)C1CCC(C)C1
|
O=c1nc[nH]s1
| 199.235
| 47.3218
| 0.14038
| 6
| 1
| 22
| 78.91
|
CC1N=CC2=C1NS(=O)(=O)C(=C)O2
|
C=C1OC2=C(NS1(=O)=O)C(C)N=C2
| false
|
CC1CCC2CC(C)C(C)(C)CC12
|
C=C1OC2=C(CN=C2)NS1(=O)=O
| 200.219
| 47.2605
| 0.0917
| 4
| 1
| 21
| 67.76
|
OC12CCC3NC1S(=O)(=O)C3CC2
|
O=S1(=O)C2CCC3(O)CCC2NC31
| false
|
CC12CCC3CC1C(C)(C)C3CC2
|
O=S1(=O)C2CCC3CCC2NC31
| 203.263
| 46.8373
| -0.6136
| 4
| 2
| 26
| 66.4
|
CCC=C(CCNC(N)=S)CC#C
|
C#CCC(=CCC)CCNC(N)=S
| false
|
CCCC(CCC)CCCC(C)C
| 196.319
| 61.2291
| 1.5694
| 1
| 2
| 29
| 38.05
|
|
CC(=O)N1CC2(CCC2)N(N)C1=S
|
CC(=O)N1CC2(CCC2)N(N)C1=S
| true
|
CC(C)C1CC2(CCC2)C(C)C1C
|
S=C1NCC2(CCC2)N1
| 199.279
| 52.5934
| 0.2318
| 3
| 1
| 26
| 49.57
|
NS(=O)(=O)N1CC1C1CC(O)CO1
|
NS(=O)(=O)N1CC1C1CC(O)CO1
| true
|
CC1CCC(C2CC2C(C)(C)C)C1
|
C1COC(C2CN2)C1
| 208.239
| 43.965
| -1.9761
| 4
| 2
| 25
| 92.63
|
O=S1(=O)CC2OC3CC1NC1C3C21
|
O=S1(=O)CC2OC3CC1NC1C3C21
| true
|
CC1(C)CC2CC3CC1CC1C3C21
|
O=S1(=O)CC2OC3CC1NC1C3C21
| 201.247
| 44.7565
| -0.8838
| 4
| 1
| 24
| 55.4
|
CCC1=CC2=C(CO)SN=C2OC1
|
CCC1=Cc2c(nsc2CO)OC1
| false
|
CCC1CCC2CCC(CC)C2C1
|
C1=Cc2csnc2OC1
| 197.259
| 51.7998
| 1.8212
| 4
| 1
| 24
| 42.35
|
CC1C2=C(C=NS2)C(C#N)=C1C#C
|
C#CC1=C(C#N)c2cnsc2C1C
| false
|
CCC1C(C)C2CCCC2C1CC
|
C1=Cc2cnsc2C1
| 186.239
| 51.895
| 2.17058
| 3
| 0
| 19
| 36.68
|
CCN(C)C(=S)NN=CCC(C)=C
|
C=C(C)CC=NNC(=S)N(C)CC
| false
|
CCC(C)C(C)CCCCC(C)C
| 199.323
| 61.9607
| 1.7646
| 2
| 1
| 30
| 27.63
|
|
NC1CC11CCC=NNC(=S)NC1
|
NC1CC12CCC=NNC(=S)NC2
| false
|
CC1CCCCCC2(CC1)CC2C
|
S=C1NCC2(CCC=NN1)CC2
| 198.295
| 56.4878
| -0.0525
| 3
| 3
| 27
| 62.44
|
NS(=O)(=O)C(C=C)C12CC1COC2
|
C=CC(C12COCC1C2)S(N)(=O)=O
| false
|
CCC(C(C)(C)C)C12CCCC1C2
|
C1OCC2CC12
| 203.263
| 48.4512
| -0.134
| 3
| 1
| 26
| 69.39
|
CC1=CN=C(N1)OCC1=CSN=C1
|
Cc1cnc(OCc2cnsc2)[nH]1
| false
|
CC1CCC(CCC2CCCC2)C1
|
c1c[nH]c(OCc2cnsc2)n1
| 195.247
| 49.7707
| 1.75362
| 4
| 1
| 22
| 50.8
|
NC(CCC1CCO1)C1=CSN=C1
|
NC(CCC1CCO1)c1cnsc1
| false
|
CC(CCC1CCC1)C1CCCC1
|
c1nscc1CCCC1CCO1
| 198.291
| 52.6334
| 1.712
| 4
| 1
| 27
| 48.14
|
CC1=C(SN=C1C1CC(O)C1)C=C
|
C=Cc1snc(C2CC(O)C2)c1C
| false
|
CCC1CCC(C2CC(C)C2)C1C
|
c1cc(C2CCC2)ns1
| 195.287
| 54.9238
| 2.33282
| 3
| 1
| 26
| 33.12
|
CC1=C(CCC1O)S(=O)(=O)OC=C
|
C=COS(=O)(=O)C1=C(C)C(O)CC1
| false
|
CCCC(C)(C)C1CCC(C)C1C
|
C1=CCCC1
| 204.247
| 48.1426
| 0.905
| 4
| 1
| 25
| 63.6
|
CC1=CC2CC3C1(O2)C=CS3(=O)=O
|
CC1=CC2CC3C1(C=CS3(=O)=O)O2
| false
|
CC1CC2CC3C(C)(C)CCC13C2
|
O=S1(=O)C=CC23C=CC(CC21)O3
| 198.243
| 47.8258
| 0.7847
| 3
| 0
| 23
| 43.37
|
O=S(=O)(C=CC1=CC2CC1C2)C#N
|
N#CS(=O)(=O)C=CC1=CC2CC1C2
| false
|
CCC(C)(C)CCC1CC2CC1C2
|
C1=CC2CC1C2
| 195.243
| 47.9698
| 1.36218
| 3
| 0
| 22
| 57.93
|
CCC(=O)C(C)=CS(=O)(=O)COC
|
CCC(=O)C(C)=CS(=O)(=O)COC
| true
|
CCCC(C)(C)CC(C)C(C)CC
| 206.263
| 49.8508
| 0.888
| 4
| 0
| 27
| 60.44
|
|
CCC(C=CS(=O)(=O)OC)=CC#N
|
CCC(C=CS(=O)(=O)OC)=CC#N
| true
|
CCCC(CC)CCC(C)(C)CC
| 201.247
| 49.0558
| 1.33628
| 4
| 0
| 24
| 67.16
|
|
CCC12CC(C)(C1)C=C(C)S2(=O)=O
|
CCC12CC(C)(C=C(C)S1(=O)=O)C2
| false
|
CCC12CC(C)(CC(C)C1(C)C)C2
|
O=S1(=O)C=CC2CC1C2
| 200.303
| 53.0398
| 2.2675
| 2
| 0
| 29
| 34.14
|
NC1=C2C=NNC(CC=C)C2=CS1
|
C=CCC1NN=Cc2c1csc2N
| false
|
CCCC1CCCC2C(C)CCC12
|
C1=NNCc2cscc21
| 193.275
| 57.0161
| 1.8846
| 4
| 2
| 24
| 50.41
|
CNCC1COS(=O)(=O)C1C1CN1
|
CNCC1COS(=O)(=O)C1C1CN1
| true
|
CCCC1CCC(C)(C)C1C1CC1
|
O=S1(=O)OCCC1C1CN1
| 206.267
| 47.8672
| -1.4776
| 5
| 2
| 27
| 77.34
|
CN(OS(=O)(=O)C(C)=CCO)C=N
|
CC(=CCO)S(=O)(=O)ON(C)C=N
| false
|
CCCC(C)C(C)(C)CC(C)CC
| 208.239
| 47.3943
| -0.31723
| 5
| 2
| 25
| 90.69
|
|
CC(O)CC1(CC1)N1SC=CC1=N
|
CC(O)CC1(n2sccc2=N)CC1
| false
|
CC(C)CC1(C2CCCC2C)CC1
|
N=c1ccsn1C1CC1
| 198.291
| 51.6695
| 1.28907
| 4
| 2
| 27
| 49.01
|
ON(C=N)C1=CC(O)=C(Cl)C(O)=C1
|
N=CN(O)c1cc(O)c(Cl)c(O)c1
| false
|
CCC(C)C1CC(C)C(C)C(C)C1
|
c1ccccc1
| 202.597
| 47.8308
| 1.55387
| 4
| 4
| 20
| 87.78
|
CC1=CS(=O)(=O)CCC11CC=CC1
|
CC1=CS(=O)(=O)CCC12CC=CC2
| false
|
CC1CC(C)(C)CCC12CCCC2
|
O=S1(=O)C=CC2(CC=CC2)CC1
| 198.287
| 52.9678
| 2.0451
| 2
| 0
| 27
| 34.14
|
CC1NS(=O)(=O)C2(NC=O)C(O)C12
|
CC1NS(=O)(=O)C2(NC=O)C(O)C12
| true
|
CCCC12C(C)C1C(C)CC2(C)C
|
O=S1(=O)NCC2CC21
| 206.223
| 42.945
| -2.2591
| 4
| 3
| 23
| 95.5
|
OC1C2CC(C1C#N)S(=O)(=O)NN2
|
N#CC1C(O)C2CC1S(=O)(=O)NN2
| false
|
CCC1C(C)C2CCC(C)(C)C1C2
|
O=S1(=O)NNC2CCC1C2
| 203.223
| 42.494
| -1.93442
| 5
| 3
| 22
| 102.22
|
CC1NC(=S)NC2CC3CCC1C23
|
CC1NC(=S)NC2CC3CCC1C32
| false
|
CC1CC(C)C2CCC3CC(C1)C32
|
S=C1NCC2CCC3CC(N1)C23
| 196.319
| 56.4404
| 1.2673
| 1
| 2
| 29
| 24.06
|
CNCS(=O)(=O)C(C)C1CC(=O)O1
|
CNCS(=O)(=O)C(C)C1CC(=O)O1
| true
|
CCCC(C)(C)C(C)C1CC(C)C1
|
O=C1CCO1
| 207.251
| 46.8055
| -0.7179
| 5
| 1
| 26
| 72.47
|
CCC(=O)NC1=NSC2=C1NCC2
|
CCC(=O)Nc1nsc2c1NCC2
| false
|
CCC(C)CC1CCC2CCCC21
|
c1nsc2c1NCC2
| 197.263
| 53.2284
| 1.4596
| 4
| 2
| 24
| 54.02
|
CC12COC(=O)S(=O)(=O)C(=C)C1O2
|
C=C1C2OC2(C)COC(=O)S1(=O)=O
| false
|
CC1CCC2(C)CC2C(C)C1(C)C
|
C=C1C2OC2COC(=O)S1(=O)=O
| 204.203
| 42.6858
| 0.2226
| 5
| 0
| 21
| 72.97
|
CC#CC(C)(CC(C)=O)S(N)(=O)=O
|
CC#CC(C)(CC(C)=O)S(N)(=O)=O
| true
|
CCCC(C)(CC(C)C)C(C)(C)C
| 203.263
| 50.2602
| 0.036
| 3
| 1
| 26
| 77.23
|
|
CNC1C2COC11CCC2S1(=O)=O
|
CNC1C2COC13CCC2S3(=O)=O
| false
|
CCC1C2CCC13CCC2C3(C)C
|
O=S1(=O)C2CCC13CC2CO3
| 203.263
| 46.9625
| -0.4921
| 4
| 1
| 26
| 55.4
|
CNN1C(C)=C(O)C(=O)C(Cl)=C1C
|
CNn1c(C)c(O)c(=O)c(Cl)c1C
| false
|
CCC1C(C)C(C)C(C)C(C)C1C
|
O=c1cc[nH]cc1
| 202.641
| 52.1355
| 0.99744
| 4
| 2
| 24
| 54.26
|
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