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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CCC2=C3C(CNN=C13)=CS2
|
CC1CCc2scc3c2C1=NNC3
| false
|
CC1CCC2CCC3CCCC1C32
|
c1sc2c3c1CNN=C3CCC2
| 192.287
| 55.1807
| 2.1377
| 3
| 1
| 25
| 24.39
|
C1C2CNCC3C1C1=C(SC=C1)N23
|
c1cc2c(s1)N1C3CNCC1C2C3
| false
|
C1CC2C3CC4CCCC3C4C2C1
|
c1cc2c(s1)N1C3CNCC1C2C3
| 192.287
| 54.6017
| 1.3958
| 3
| 1
| 25
| 15.27
|
CC(C)N1CC(C2CNC2)S1(=O)=O
|
CC(C)N1CC(C2CNC2)S1(=O)=O
| true
|
CC(C)C1CC(C2CCC2)C1(C)C
|
O=S1(=O)NCC1C1CNC1
| 204.295
| 50.9095
| -0.3718
| 3
| 1
| 29
| 49.41
|
CC1=C(Cl)C=C2OC(C=C)C=CN12
|
C=CC1C=Cn2c(cc(Cl)c2C)O1
| false
|
CCC1CCC2C(C1)CC(C)C2C
|
C1=Cn2cccc2OC1
| 195.649
| 54.122
| 2.86762
| 2
| 0
| 23
| 14.16
|
CC(CN)NC1=C(C)NC(O)=C1Cl
|
Cc1[nH]c(O)c(Cl)c1NC(C)CN
| false
|
CCC(C)CC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 203.673
| 54.3436
| 1.44122
| 3
| 4
| 27
| 74.07
|
CCC1=NS(=O)(=O)C(C)N1CC#N
|
CCC1=NS(=O)(=O)C(C)N1CC#N
| true
|
CCCC1C(CC)CC(C)(C)C1C
|
O=S1(=O)CNC=N1
| 201.251
| 48.4268
| 0.30988
| 4
| 0
| 24
| 73.53
|
C=CC1CCC2CC(=C)NC(=S)N12
|
C=CC1CCC2CC(=C)NC(=S)N12
| true
|
CCC1CCC2CC(C)CC(C)C12
|
C=C1CC2CCCN2C(=S)N1
| 194.303
| 58.3367
| 1.7973
| 1
| 1
| 27
| 15.27
|
CCC#CC1C2C=NNC(=S)NN12
|
CCC#CC1C2C=NNC(=S)NN12
| true
|
CCCCC1C2CCCC(C)CC12
|
S=C1NN=CC2CN2N1
| 194.263
| 54.8434
| -0.1689
| 3
| 2
| 23
| 39.43
|
CCS(=O)(=O)C(C)N(C)CCC#C
|
C#CCCN(C)C(C)S(=O)(=O)CC
| false
|
CCCCC(C)C(C)C(C)(C)CC
| 203.307
| 55.0028
| 0.7222
| 3
| 0
| 30
| 37.38
|
|
COC1=CC(Cl)=C(CN)C(CO)=C1
|
COc1cc(Cl)c(CN)c(CO)c1
| false
|
CCC1CC(C)C(CC)C(CC)C1
|
c1ccccc1
| 201.653
| 51.8182
| 1.2996
| 3
| 2
| 25
| 55.48
|
CC12CNC(CN1)S(=O)(=O)C2C#N
|
CC12CNC(CN1)S(=O)(=O)C2C#N
| true
|
CCC1C2(C)CCC(CC2)C1(C)C
|
O=S1(=O)CC2CNC1CN2
| 201.251
| 46.5192
| -1.41542
| 5
| 2
| 24
| 81.99
|
CCC1=C(C)C=C(NOC)C=C1Cl
|
CCc1c(C)cc(NOC)cc1Cl
| false
|
CCCC1CC(C)C(CC)C(C)C1
|
c1ccccc1
| 199.681
| 56.1987
| 3.18412
| 2
| 1
| 27
| 21.26
|
N=C1SN2C=C3OCC=CC3C2=N1
|
N=c1nc2n(s1)C=C1OCC=CC12
| false
|
CC1CC2CC3CCCCC3C2C1
|
N=c1nc2n(s1)C=C1OCC=CC12
| 193.231
| 48.0647
| 0.90607
| 5
| 1
| 20
| 50.9
|
CC1OC1CNC1=NSC(N)=C1C
|
Cc1c(NCC2OC2C)nsc1N
| false
|
CC1CC1CCC1CCC(C)C1C
|
c1cc(NCC2CO2)ns1
| 199.279
| 54.0881
| 1.23292
| 5
| 2
| 26
| 63.47
|
CCNC1=CSC(OC=NN=C)=N1
|
C=NN=COc1nc(NCC)cs1
| false
|
CCCCCC1CCC(CCC)C1
|
c1cscn1
| 198.251
| 54.9467
| 1.5976
| 6
| 1
| 23
| 58.87
|
CCN1C2C(N(C=C)C1=S)C2(C)O
|
C=CN1C(=S)N(CC)C2C1C2(C)O
| false
|
CCC1C(C)C(CC)C2C1C2(C)C
|
S=C1NC2CC2N1
| 198.291
| 55.2138
| 0.5541
| 2
| 1
| 27
| 26.71
|
ClC1=C2COC(CN2SC1=O)C=C
|
C=CC1Cn2sc(=O)c(Cl)c2CO1
| false
|
CCC1CCC2C(C1)CC(C)C2C
|
O=c1cc2n(s1)CCOC2
| 217.677
| 52.363
| 1.648
| 4
| 0
| 21
| 31.23
|
CC1=CC2=NOCCCN2S1(=O)=O
|
CC1=CC2=NOCCCN2S1(=O)=O
| true
|
CC1CC2CCCCCC2C1(C)C
|
O=S1(=O)C=CC2=NOCCCN21
| 202.235
| 47.3868
| 0.2694
| 4
| 0
| 23
| 58.97
|
CC1(CN)CCC11CNS(=O)(=O)N1
|
CC1(CN)CCC12CNS(=O)(=O)N2
| false
|
CCC1(C)CCC12CCC(C)(C)C2
|
O=S1(=O)NCC2(CCC2)N1
| 205.283
| 49.1846
| -1.0784
| 3
| 3
| 28
| 84.22
|
ON=C1CC(=C)S(=O)(=O)CNC=C1
|
C=C1CC(=NO)C=CNCS1(=O)=O
| false
|
CCC1CCCCC(C)(C)C(C)C1
|
C=C1CC(=N)C=CNCS1(=O)=O
| 202.235
| 49.041
| 0.2096
| 5
| 2
| 23
| 78.76
|
COC1C2=C(NNC1=N)C=C(O)S2
|
COC1C(=N)NNc2cc(O)sc21
| false
|
CCC1C(C)CCC2CC(C)CC21
|
N=C1Cc2sccc2NN1
| 199.235
| 50.2189
| 1.04857
| 5
| 4
| 22
| 77.37
|
CC(=C)C1NCC(=O)COS1(=O)=O
|
C=C(C)C1NCC(=O)COS1(=O)=O
| false
|
CC1CCC(C(C)C)C(C)(C)CC1
|
O=C1CNCS(=O)(=O)OC1
| 205.235
| 46.4835
| -0.5927
| 5
| 1
| 24
| 72.47
|
CC1(C)C2CC2(COS1(=O)=O)C=O
|
CC1(C)C2CC2(C=O)COS1(=O)=O
| false
|
CCC12CCC(C)(C)C(C)(C)C1C2
|
O=S1(=O)CC2CC2CO1
| 204.247
| 45.5548
| 0.3302
| 4
| 0
| 25
| 60.44
|
CC1=CCOC1C1=C(C)OC(=O)S1
|
CC1=CCOC1c1sc(=O)oc1C
| false
|
CC1CC(C)C(C2CCCC2C)C1
|
O=c1occ(C2C=CCO2)s1
| 198.243
| 50.042
| 2.02732
| 4
| 0
| 23
| 39.44
|
CCS(=O)(=O)N(NCC#C)C(C)C
|
C#CCNN(C(C)C)S(=O)(=O)CC
| false
|
CCCCC(C(C)C)C(C)(C)CC
| 204.295
| 53.2715
| 0.1843
| 3
| 1
| 29
| 49.41
|
|
CC1CN(C(N)=S)C2=C1CNC2=O
|
CC1CN(C(N)=S)C2=C1CNC2=O
| true
|
CC(C)C1CC(C)C2CCC(C)C12
|
O=C1NCC2=C1NCC2
| 197.263
| 52.6911
| -0.4344
| 2
| 2
| 24
| 58.36
|
CC(C)C1=CC(NC(N)=S)=C(C)N1
|
Cc1[nH]c(C(C)C)cc1NC(N)=S
| false
|
CC(C)CC1CC(C(C)C)CC1C
|
c1cc[nH]c1
| 197.307
| 60.0268
| 2.10202
| 1
| 3
| 28
| 53.84
|
CNC(C)(C)C1=C(CC#C)SC=C1
|
C#CCc1sccc1C(C)(C)NC
| false
|
CCCC1CCCC1C(C)(C)CC
|
c1ccsc1
| 193.315
| 58.9417
| 2.3783
| 2
| 1
| 28
| 12.03
|
CCS(=O)(=O)N(O)CC(C=C)C=O
|
C=CC(C=O)CN(O)S(=O)(=O)CC
| false
|
CCC(CC)CC(C)C(C)(C)CC
| 207.251
| 47.7043
| 0.0284
| 4
| 1
| 26
| 74.68
|
|
CC1C(CNCC1=C)C1=CSC=C1
|
C=C1CNCC(c2ccsc2)C1C
| false
|
CC1CCCC(C2CCCC2)C1C
|
C=C1CNCC(c2ccsc2)C1
| 193.315
| 58.2337
| 2.6272
| 2
| 1
| 28
| 12.03
|
OS(=O)(=O)CC(=O)N1CC2NC2C1
|
O=C(CS(=O)(=O)O)N1CC2NC2C1
| false
|
CC(CC(C)(C)C)C1CC2CC2C1
|
C1NCC2NC12
| 206.223
| 43.7073
| -1.9432
| 4
| 2
| 23
| 96.62
|
CN1N=C2CS(=O)(=O)C2=C1C1CO1
|
Cn1nc2c(c1C1CO1)S(=O)(=O)C2
| false
|
CC1CC2CC(C)(C)C2C1C1CC1
|
O=S1(=O)Cc2n[nH]c(C3CO3)c21
| 200.219
| 42.7908
| -0.2213
| 5
| 0
| 21
| 64.49
|
CC1=CON2SC(=O)N=C2CC1=C
|
C=C1Cc2nc(=O)sn2OC=C1C
| false
|
CC1CC2CCC(C)C(C)CC2C1
|
C=C1C=COn2sc(=O)nc2C1
| 196.231
| 49.555
| 0.7495
| 5
| 0
| 21
| 44.12
|
C#CC#CC1=NN=C(NCC#N)S1
|
C#CC#Cc1nnc(NCC#N)s1
| false
|
CCCCC1CCC(CCCC)C1
|
c1nncs1
| 188.215
| 49.7227
| 0.45828
| 5
| 1
| 17
| 61.6
|
CN=CN(CC1=CN=CS1)NC=O
|
CN=CN(Cc1cncs1)NC=O
| false
|
CCCC(CCC)CC1CCCC1
|
c1cscn1
| 198.251
| 51.2727
| 0.2642
| 4
| 1
| 23
| 57.59
|
CC1=CC2=NSC=C2NCC2CC12
|
CC1=Cc2nscc2NCC2CC12
| false
|
CC1CC2CCCC2CCC2CC12
|
C1=CC2CC2CNc2csnc21
| 192.287
| 55.8517
| 2.608
| 3
| 1
| 25
| 24.92
|
COC1C(CS(N)(=O)=O)N(N)C1=O
|
COC1C(=O)N(N)C1CS(N)(=O)=O
| false
|
CCC1C(C)C(C)C1CC(C)(C)C
|
O=C1CCN1
| 209.227
| 43.5926
| -2.6256
| 5
| 2
| 24
| 115.72
|
O=S1(=O)COC=NN=C2CNC1=C2
|
O=S1(=O)COC=NN=C2C=C1NC2
| false
|
CC1(C)CCCCCC2CCC1C2
|
O=S1(=O)COC=NN=C2C=C1NC2
| 201.207
| 46.8845
| -0.7822
| 6
| 1
| 20
| 80.12
|
CC1=CC2CCC(C2)NNC(=S)N1
|
CC1=CC2CCC(C2)NNC(=S)N1
| true
|
CC1CCC2CCC(CC(C)C1)C2
|
S=C1NC=CC2CCC(C2)NN1
| 197.307
| 56.8911
| 1.0412
| 2
| 3
| 28
| 36.09
|
CC1CCCNCC(C1)S(O)(=O)=O
|
CC1CCCNCC(S(=O)(=O)O)C1
| false
|
CC1CCCCCC(C(C)(C)C)C1
|
C1CCCNCCC1
| 207.295
| 51.2213
| 0.6524
| 3
| 2
| 30
| 66.4
|
CCC1CC=CC1C(C)S(N)(=O)=O
|
CCC1CC=CC1C(C)S(N)(=O)=O
| true
|
CCC1CCCC1C(C)C(C)(C)C
|
C1=CCCC1
| 203.307
| 53.5972
| 1.2657
| 2
| 1
| 30
| 60.16
|
CN(NC1=C(N)C(Cl)=CO1)C(C)=O
|
CC(=O)N(C)Nc1occ(Cl)c1N
| false
|
CC(C)C(C)CC1CCC(C)C1C
|
c1ccoc1
| 203.629
| 50.1971
| 1.3204
| 4
| 2
| 23
| 71.5
|
O=CCCCOCCC1=NSC=C1
|
O=CCCCOCCc1ccsn1
| false
|
CCCCCCCCC1CCCC1
|
c1cnsc1
| 199.275
| 51.935
| 1.6813
| 4
| 0
| 26
| 39.19
|
CC1=CC(=NS1)C1NCCC11CN1
|
Cc1cc(C2NCCC23CN3)ns1
| false
|
CC1CCC(C2CCCC23CC3)C1
|
c1cc(C2NCCC23CN3)ns1
| 195.291
| 52.9454
| 0.82792
| 4
| 2
| 26
| 46.86
|
NC1CC2(CC1OC=C2)S(N)(=O)=O
|
NC1CC2(S(N)(=O)=O)C=COC1C2
| false
|
CC1CC2(C(C)(C)C)CCCC1C2
|
C1=CC2CCC(C2)O1
| 204.251
| 47.0606
| -0.9527
| 4
| 2
| 25
| 95.41
|
CC1C=C(CC#C)N2SC(=O)N=C12
|
C#CCC1=CC(C)c2nc(=O)sn21
| false
|
CCCC1CC(C)C2CC(C)CC12
|
O=c1nc2n(s1)C=CC2
| 192.243
| 52.512
| 1.2861
| 4
| 0
| 21
| 34.89
|
N=CN=C1CS(=O)(=O)C2=CC=NN12
|
N=CN=C1CS(=O)(=O)c2ccnn21
| false
|
CCCC1CC(C)(C)C2CCCC12
|
N=C1CS(=O)(=O)c2ccnn21
| 198.207
| 45.8965
| -0.47593
| 5
| 1
| 19
| 88.17
|
CNC(OCC(=C)S(N)(=O)=O)=NC
|
C=C(COC(=NC)NC)S(N)(=O)=O
| false
|
CCC(CC)CCC(C)C(C)(C)C
| 207.255
| 50.6179
| -0.9896
| 4
| 2
| 26
| 93.78
|
|
CCS(=O)(=O)N1C=C(NC1=O)C=O
|
CCS(=O)(=O)n1cc(C=O)[nH]c1=O
| false
|
CCC1CC(C)C(C(C)(C)CC)C1
|
O=c1[nH]cc[nH]1
| 204.207
| 45.299
| -0.8133
| 5
| 1
| 21
| 89
|
CN(O)C(=S)NNCC(=O)CC=C
|
C=CCC(=O)CNNC(=S)N(C)O
| false
|
CCCC(C)CCCC(C)C(C)C
| 203.267
| 53.1069
| -0.1683
| 4
| 3
| 26
| 64.6
|
|
CC=NN=C1SC2=C(S1)C1OC1C2
|
CC=NN=c1sc2c(s1)C1OC1C2
| false
|
CCCCC1CC2CC3CC3C2C1
|
N=c1sc2c(s1)C1OC1C2
| 212.299
| 53.243
| 1.712
| 5
| 0
| 21
| 37.25
|
CC1(CO)NS(=O)(=O)CC1(N)C#C
|
C#CC1(N)CS(=O)(=O)NC1(C)CO
| false
|
CCC1(C)CC(C)(C)CC1(C)CC
|
O=S1(=O)CCCN1
| 204.251
| 48.1647
| -1.9989
| 4
| 3
| 25
| 92.42
|
CCCOS(=O)(=O)OC(C)C(C)C
|
CCCOS(=O)(=O)OC(C)C(C)C
| true
|
CCCCC(C)(C)CC(C)C(C)C
| 210.295
| 50.5478
| 1.7189
| 4
| 0
| 31
| 52.6
|
|
CC1=C2CCON2C(=S)NC(=C)O1
|
C=C1NC(=S)N2OCCC2=C(C)O1
| false
|
CC1CC(C)C2CCCC2C(C)C1
|
C=C1NC(=S)N2OCCC2=CO1
| 198.247
| 51.0667
| 1.2311
| 3
| 1
| 23
| 33.73
|
NS(=O)(=O)N(CC#C)C(=NO)C#N
|
C#CCN(C(C#N)=NO)S(N)(=O)=O
| false
|
CCCC(C(CC)CC)C(C)(C)C
| 202.195
| 43.4807
| -1.56362
| 5
| 2
| 19
| 119.78
|
|
CCNC1=C(C)C(Cl)=CC=C1NC
|
CCNc1c(NC)ccc(Cl)c1C
| false
|
CCCC1C(CC)CCC(C)C1C
|
c1ccccc1
| 198.697
| 59.8994
| 3.12192
| 2
| 2
| 28
| 24.06
|
CC(C)N(CCN)N1CCNC1=S
|
CC(C)N(CCN)N1CCNC1=S
| true
|
CCCC(C(C)C)C1CCCC1C
|
S=C1NCCN1
| 202.327
| 58.2031
| -0.2394
| 3
| 2
| 31
| 44.53
|
CC1ONC(=N)C2=C(SN=C12)C#N
|
CC1ONC(=N)c2c1nsc2C#N
| false
|
CCC1CCC2C(C)CCC(C)C12
|
N=C1NOCc2nscc21
| 194.219
| 46.2934
| 0.93595
| 5
| 2
| 19
| 81.79
|
O=C1SN=NN1C1=CC2NCC2C1
|
O=c1snnn1C1=CC2NCC2C1
| false
|
CC1CCCC1C1CC2CCC2C1
|
O=c1snnn1C1=CC2NCC2C1
| 196.235
| 48.3397
| -0.4676
| 6
| 1
| 21
| 59.81
|
S=C1NC=CCCC2(CN2)C=NN1
|
S=C1NC=CCCC2(C=NN1)CN2
| false
|
CC1CCCCCC2(CCC1)CC2
|
S=C1NC=CCCC2(C=NN1)CN2
| 196.279
| 56.4691
| 0.0858
| 3
| 3
| 25
| 58.36
|
CNC1CC(C=C)C1CS(O)(=O)=O
|
C=CC1CC(NC)C1CS(=O)(=O)O
| false
|
CCC1CC(CC)C1CC(C)(C)C
|
C1CCC1
| 205.279
| 51.0573
| 0.2843
| 3
| 2
| 28
| 66.4
|
NC1=CS(=O)(=O)C(CCO1)=CC#N
|
N#CC=C1CCOC(N)=CS1(=O)=O
| false
|
CCCC1CCCC(C)CC1(C)C
|
C=C1CCOC=CS1(=O)=O
| 200.219
| 45.4552
| -0.01342
| 5
| 1
| 21
| 93.18
|
CN=C1NC(C#N)S(=O)(=O)C11CN1
|
CN=C1NC(C#N)S(=O)(=O)C12CN2
| false
|
CCC1CC(CC)C2(CC2)C1(C)C
|
N=C1NCS(=O)(=O)C12CN2
| 200.223
| 45.5492
| -1.81812
| 5
| 2
| 21
| 104.26
|
CCC(=COC)N1NC(=O)C(=O)S1
|
CCC(=COC)n1[nH]c(=O)c(=O)s1
| false
|
CCCC(CC)C1CC(C)C(C)C1
|
O=c1[nH][nH]sc1=O
| 202.235
| 50.7727
| 0.4529
| 5
| 1
| 23
| 64.09
|
CC1C2CCC(N2)S(=O)(=O)C1(C)O
|
CC1C2CCC(N2)S(=O)(=O)C1(C)O
| true
|
CC1C2CCC(C2)C(C)(C)C1(C)C
|
O=S1(=O)CCC2CCC1N2
| 205.279
| 48.6533
| -0.1625
| 4
| 2
| 28
| 66.4
|
CC1C=CC(C1C)C1=NSC(N)=N1
|
CC1C=CC(c2nsc(N)n2)C1C
| false
|
CC1CCC(C2CCC(C)C2C)C1
|
C1=CC(c2ncsn2)CC1
| 195.291
| 54.5304
| 2.0459
| 4
| 1
| 26
| 51.8
|
CS(=O)(=O)C1CC(C1)NCCC#N
|
CS(=O)(=O)C1CC(NCCC#N)C1
| false
|
CCCCCC1CC(C(C)(C)C)C1
|
C1CCC1
| 202.279
| 49.8865
| 0.06528
| 4
| 1
| 27
| 69.96
|
CN1N(CC(C)=C)CC(=C)NC1=S
|
C=C(C)CN1CC(=C)NC(=S)N1C
| false
|
CC(C)CC1CC(C)CC(C)C1C
|
C=C1CNNC(=S)N1
| 197.307
| 59.0237
| 1.1131
| 2
| 1
| 28
| 18.51
|
ClC1=CN2OC3(CNC3)CN2C1=O
|
O=c1c(Cl)cn2n1CC1(CNC1)O2
| false
|
CC1CC2CC3(CCC3)CC2C1C
|
O=c1ccn2n1CC1(CNC1)O2
| 201.613
| 45.8827
| -0.9126
| 5
| 1
| 21
| 48.19
|
CC1(NCC(=C)NC1=O)S(C)(=O)=O
|
C=C1CNC(C)(S(C)(=O)=O)C(=O)N1
| false
|
CC1CCC(C)(C(C)(C)C)C(C)C1
|
C=C1CNCC(=O)N1
| 204.251
| 48.5342
| -1.0197
| 4
| 2
| 25
| 75.27
|
C1C2CC1(OC1=NSC=N1)C1OC21
|
c1nc(OC23CC(C2)C2OC23)ns1
| false
|
C1CCC(CC23CC(C2)C2CC23)C1
|
c1nc(OC23CC(C2)C2OC23)ns1
| 196.231
| 44.653
| 0.8467
| 5
| 0
| 21
| 47.54
|
COC(C)=CS(=O)(=O)COC1CC1
|
COC(C)=CS(=O)(=O)COC1CC1
| true
|
CCC(C)CC(C)(C)CCC1CC1
|
C1CC1
| 206.263
| 48.6598
| 1.0454
| 4
| 0
| 27
| 52.6
|
NCC(=C)C(C=C)C(=O)NC(N)=S
|
C=CC(C(=C)CN)C(=O)NC(N)=S
| false
|
CCC(C)C(CC)C(C)CC(C)C
| 199.279
| 56.8095
| -0.3367
| 3
| 3
| 26
| 81.14
|
|
NC(=S)N1C2CC(=C)C(=C)C(=O)C12
|
C=C1CC2C(C(=O)C1=C)N2C(N)=S
| false
|
CC(C)C1C2CC(C)C(C)C(C)C21
|
C=C1CC2NC2C(=O)C1=C
| 194.259
| 54.1044
| 0.368
| 2
| 1
| 23
| 46.1
|
CC(CO)C1NS(=O)(=O)C=CC1C
|
CC1C=CS(=O)(=O)NC1C(C)CO
| false
|
CCC(C)C1CC(C)(C)CCC1C
|
O=S1(=O)C=CCCN1
| 205.279
| 50.3973
| 0.0662
| 3
| 2
| 28
| 66.4
|
OC1CC1C1=NOC2=C1SC=C2Cl
|
OC1CC1c1noc2c(Cl)csc12
| false
|
CC1CCC2C1CCC2C1CC1C
|
c1cc2onc(C3CC3)c2s1
| 215.661
| 50.2608
| 2.3909
| 4
| 1
| 19
| 46.26
|
OC1C2CN(C2)C1S(=O)(=O)ON=C
|
C=NOS(=O)(=O)C1C(O)C2CN1C2
| false
|
CCCC(C)(C)C1C2CC(C2)C1C
|
C1CN2CC1C2
| 206.223
| 44.4116
| -1.4192
| 6
| 1
| 23
| 79.2
|
CC1=CC=CC(CC#CC=O)=C1Cl
|
Cc1cccc(CC#CC=O)c1Cl
| false
|
CCCCCC1CCCC(C)C1C
|
c1ccccc1
| 192.645
| 53.733
| 2.39322
| 1
| 0
| 22
| 17.07
|
CS(=O)(=O)OCCC(C=O)=NN=C
|
C=NN=C(C=O)CCOS(C)(=O)=O
| false
|
CCCC(CC)CCCC(C)(C)C
| 206.223
| 48.4608
| -0.3918
| 6
| 0
| 23
| 85.16
|
|
CC(=O)C(C)=CCC1=COC(=O)S1
|
CC(=O)C(C)=CCc1coc(=O)s1
| false
|
CC1CCC(CCC(C)C(C)C)C1
|
O=c1occs1
| 198.243
| 50.997
| 1.7791
| 4
| 0
| 23
| 47.28
|
OC1CC2COS(=O)(=O)OC=CC12
|
O=S1(=O)OC=CC2C(O)CC2CO1
| false
|
CC1CC2CCC(C)(C)CCCC12
|
O=S1(=O)OC=CC2CCC2CO1
| 206.219
| 42.7006
| -0.2113
| 5
| 1
| 23
| 72.83
|
CC1ON=CS(=O)(=O)C11CCNC1
|
CC1ON=CS(=O)(=O)C12CCNC2
| false
|
CC1CCCC(C)(C)C12CCCC2
|
O=S1(=O)C=NOCC12CCNC2
| 204.251
| 48.1765
| -0.5047
| 5
| 1
| 25
| 67.76
|
NC1(COCC2CC12)C1=CN=NS1
|
NC1(c2cnns2)COCC2CC21
| false
|
CC1(C2CCCC2)CCCC2CC21
|
c1nnsc1C1COCC2CC21
| 197.263
| 48.1904
| 0.3584
| 5
| 1
| 24
| 61.03
|
CC=C1OCC(=C1N)S(=O)(=O)NO
|
CC=C1OCC(S(=O)(=O)NO)=C1N
| false
|
CCC1CCC(C(C)(C)CC)C1C
|
C=C1C=CCO1
| 206.223
| 44.7644
| -0.6007
| 5
| 3
| 23
| 101.65
|
OC1=C2COC=CCON1C=C2Cl
|
Oc1c2c(Cl)cn1OCC=COC2
| false
|
CC1CC2CCCCCCC1C2C
|
C1=COCc2ccn(c2)OC1
| 201.609
| 46.4828
| 1.3196
| 4
| 1
| 21
| 43.62
|
NC1CC2=C(SC(=O)S2)C1C1CC1
|
NC1Cc2sc(=O)sc2C1C1CC1
| false
|
CC1CC2CC(C)C(C3CC3)C2C1
|
O=c1sc2c(s1)C(C1CC1)CC2
| 213.327
| 55.6104
| 1.5468
| 4
| 1
| 24
| 43.09
|
OC1=C(C=C)C(=NS1)C1=NNC=N1
|
C=Cc1c(-c2nc[nH]n2)nsc1O
| false
|
CCC1C(C)CCC1C1CCCC1
|
c1nc(-c2ccsn2)n[nH]1
| 194.219
| 49.2465
| 1.2768
| 5
| 2
| 19
| 74.69
|
CN(CCOCC#C)NC(=S)NN
|
C#CCOCCN(C)NC(=S)NN
| false
|
CCCCCCC(C)CC(C)CC
| 202.283
| 55.3388
| -1.1792
| 4
| 3
| 27
| 62.55
|
|
CCC(=O)C1CON=C1S(N)(=O)=O
|
CCC(=O)C1CON=C1S(N)(=O)=O
| true
|
CCC(C)C1CCCC1C(C)(C)C
|
C1=NOCC1
| 206.223
| 45.2822
| -0.7861
| 5
| 1
| 23
| 98.82
|
CC(N)C1=CC2CC1N(O)S2(=O)=O
|
CC(N)C1=CC2CC1N(O)S2(=O)=O
| true
|
CC(C)C1CC2CC1C(C)C2(C)C
|
O=S1(=O)NC2C=CC1C2
| 204.251
| 46.4707
| -0.5645
| 4
| 2
| 25
| 83.63
|
CN1C=C(Cl)C2=NCC3CC(C3)N12
|
CN1C=C(Cl)C2=NCC3CC(C3)N21
| false
|
CC1CC(C)C2C3CC(CCC12)C3
|
C1=CC2=NCC3CC(C3)N2N1
| 197.669
| 52.352
| 1.4197
| 3
| 0
| 25
| 18.84
|
CC1N=CNC(=S)NC=CCC#C1
|
CC1C#CCC=CNC(=S)NC=N1
| false
|
CC1CCCCCCC(C)CCC1
|
S=C1NC=CCC#CCN=CN1
| 193.275
| 58.3564
| 0.7881
| 2
| 2
| 24
| 36.42
|
CN=C1SC(ON1C1CC1C)=NO
|
CN=c1sc(=NO)on1C1CC1C
| false
|
CCC1CC(CC)C(C2CC2C)C1
|
N=c1on(C2CC2)c(=N)s1
| 201.251
| 46.2295
| 0.5439
| 6
| 1
| 24
| 63.02
|
CC(=N)NC=C(NS(N)(=O)=O)C#C
|
C#CC(=CNC(C)=N)NS(N)(=O)=O
| false
|
CCC(CCC(C)C)CC(C)(C)C
| 202.239
| 49.6953
| -1.15913
| 3
| 4
| 23
| 108.07
|
|
NC(=N)C(OCC#C)S(=O)(=O)C#C
|
C#CCOC(C(=N)N)S(=O)(=O)C#C
| false
|
CCCCC(C(C)C)C(C)(C)CC
| 200.219
| 48.2399
| -1.09623
| 4
| 2
| 21
| 93.24
|
|
CC1=CC2(C)C(N2C1=O)S(O)(=O)=O
|
CC1=CC2(C)C(S(=O)(=O)O)N2C1=O
| false
|
CC1CC2(C)C(C1C)C2C(C)(C)C
|
O=C1C=CC2CN12
| 203.219
| 44.3446
| -0.2389
| 3
| 1
| 22
| 74.45
|
CC(=CCC1CO1)C1=NC(=N)NS1
|
CC(=CCC1CO1)c1nc(=N)[nH]s1
| false
|
CC1CCC(C(C)CCC2CC2)C1
|
N=c1nc(C=CCC2CO2)s[nH]1
| 197.263
| 50.3274
| 1.14287
| 4
| 2
| 24
| 65.06
|
O=C1COC(C#N)C2=C(C1)SN=N2
|
N#CC1OCC(=O)Cc2snnc21
| false
|
CCC1CCC(C)CC2CCCC12
|
O=C1COCc2nnsc2C1
| 195.203
| 42.926
| 0.24458
| 6
| 0
| 18
| 75.87
|
CS(=O)(=O)N1CC2C3C1C(=C)CN23
|
C=C1CN2C3CN(S(C)(=O)=O)C1C32
| false
|
CC1CC2C3CC(C(C)(C)C)C1C23
|
C=C1CN2C3CNC1C32
| 200.263
| 48.7598
| -0.7472
| 3
| 0
| 25
| 40.39
|
CCNC(C#C)S(=O)(=O)N(C)C=C
|
C#CC(NCC)S(=O)(=O)N(C)C=C
| false
|
CCCC(CC)C(C)(C)C(C)CC
| 202.279
| 53.1775
| -0.0397
| 3
| 1
| 27
| 49.41
|
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