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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1=C2SC=C(O)C2=CN1
|
Nc1[nH]cc2c(O)csc12
| false
|
CC1CCC2C(C)CCC12
|
c1cc2c[nH]cc2s1
| 154.194
| 42.2529
| 1.5172
| 3
| 3
| 16
| 62.04
|
CON(C)C(=S)NN1CC1
|
CON(C)C(=S)NN1CC1
| true
|
CCC(C)C(C)CC1CC1
|
C1CN1
| 161.23
| 42.0787
| -0.4153
| 3
| 1
| 21
| 27.51
|
CC(C)(C)C1=NSC=C1Cl
|
CC(C)(C)c1nscc1Cl
| false
|
CC1CCCC1C(C)(C)C
|
c1cnsc1
| 175.684
| 45.824
| 3.094
| 2
| 0
| 20
| 12.89
|
C=C1CNC(=S)NN=CO1
|
C=C1CNC(=S)NN=CO1
| true
|
CC1CCCCC(C)CC1
|
C=C1CNC(=S)NN=CO1
| 157.198
| 42.4534
| -0.0623
| 3
| 2
| 17
| 45.65
|
CC1C(=C)C=CCS1(=O)=O
|
C=C1C=CCS(=O)(=O)C1C
| false
|
CC1CCCC(C)(C)C1C
|
C=C1C=CCS(=O)(=O)C1
| 158.222
| 41.5288
| 0.9157
| 2
| 0
| 20
| 34.14
|
OC(CC#N)C1=CSC=N1
|
N#CCC(O)c1cscn1
| false
|
CCCC(C)C1CCCC1
|
c1cscn1
| 154.194
| 37.3038
| 1.09018
| 4
| 1
| 16
| 56.91
|
CN(C)C(=S)N1CC1CO
|
CN(C)C(=S)N1CC1CO
| true
|
CCC1CC1C(C)C(C)C
|
C1CN1
| 160.242
| 43.8648
| -0.4906
| 2
| 1
| 22
| 26.48
|
CC1=C(NC(=O)S1)N1CC1
|
Cc1sc(=O)[nH]c1N1CC1
| false
|
CC1CC(C)C(C2CC2)C1
|
O=c1[nH]c(N2CC2)cs1
| 156.21
| 41.8897
| 0.56482
| 3
| 1
| 18
| 35.87
|
CNCC1=C(C)C=C(N)S1
|
CNCc1sc(N)cc1C
| false
|
CCCC1CC(C)CC1C
|
c1ccsc1
| 156.254
| 46.2321
| 1.35812
| 3
| 2
| 22
| 38.05
|
OC1=CN2N=CCC2=C1Cl
|
Oc1cn2c(c1Cl)CC=N2
| false
|
CC1CC2CCCC2C1C
|
C1=Nn2cccc2C1
| 156.572
| 38.7008
| 1.2371
| 3
| 1
| 15
| 37.52
|
NN(C=O)C1=C(N)SC=C1
|
Nc1sccc1N(N)C=O
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 157.198
| 41.4618
| 0.1668
| 4
| 2
| 17
| 72.35
|
CC=CCN(N=C)C(N)=S
|
C=NN(CC=CC)C(N)=S
| false
|
CCCCC(CC)C(C)C
| 157.242
| 47.8544
| 0.7237
| 2
| 1
| 21
| 41.62
|
|
NCCC1=CC=CC=C1Cl
|
NCCc1ccccc1Cl
| false
|
CCCC1CCCCC1C
|
c1ccccc1
| 155.628
| 44.2104
| 1.8412
| 1
| 1
| 20
| 26.02
|
CNCC1=C(OC)SN=C1
|
CNCc1cnsc1OC
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 158.226
| 41.4297
| 0.8711
| 4
| 1
| 20
| 34.15
|
CC1OC1C1=C(O)SC=C1
|
CC1OC1c1ccsc1O
| false
|
CC1CCCC1C1CC1C
|
c1cc(C2CO2)cs1
| 156.206
| 39.2718
| 1.9135
| 3
| 1
| 18
| 32.76
|
CC1NC2CS(=O)(=O)CC12
|
CC1NC2CS(=O)(=O)CC12
| true
|
CC1CC2CC(C)(C)CC12
|
O=S1(=O)CC2CNC2C1
| 161.226
| 38.5295
| -0.6087
| 3
| 1
| 21
| 46.17
|
CNNS(=O)(=O)C=CC#N
|
CNNS(=O)(=O)C=CC#N
| true
|
CCCCC(C)(C)CCC
| 161.186
| 35.8682
| -0.92252
| 4
| 2
| 17
| 81.99
|
|
CN1CC(=O)C2=NSC=C12
|
CN1CC(=O)c2nscc21
| false
|
CC1CC(C)C2CCCC12
|
O=C1CNc2csnc21
| 154.194
| 39.7145
| 0.7756
| 4
| 0
| 16
| 33.2
|
O=CC1=CN2C=NSC2=C1
|
O=Cc1cc2sncn2c1
| false
|
CCC1CC2CCCC2C1
|
c1cc2sncn2c1
| 152.178
| 38.4565
| 1.2083
| 4
| 0
| 14
| 34.37
|
C=C1CC2=C(SN=C2)C1=C
|
C=C1Cc2cnsc2C1=C
| false
|
CC1CC2CCCC2C1C
|
C=C1Cc2cnsc2C1=C
| 149.218
| 43.992
| 2.2686
| 2
| 0
| 17
| 12.89
|
C=C1C=COC2=C1SN=N2
|
C=C1C=COc2nnsc21
| false
|
CC1CCCC2CCCC12
|
C=C1C=COc2nnsc21
| 152.178
| 38.711
| 1.4574
| 4
| 0
| 14
| 35.01
|
S=C1NCC2C(C#N)N2N1
|
N#CC1C2CNC(=S)NN12
| false
|
CCC1C2CCC(C)CC12
|
S=C1NCC2CN2N1
| 154.198
| 38.7644
| -1.04452
| 3
| 2
| 16
| 50.86
|
C=CC(=O)NC1=CSN=C1
|
C=CC(=O)Nc1cnsc1
| false
|
CCC(C)CC1CCCC1
|
c1cnsc1
| 154.194
| 40.9407
| 1.2676
| 3
| 1
| 16
| 41.99
|
C1OC2=CSN=C2C2NC12
|
c1snc2c1OCC1NC21
| false
|
C1CC2CCC3CC3C2C1
|
c1snc2c1OCC1NC21
| 154.194
| 37.2737
| 0.5484
| 4
| 1
| 16
| 44.06
|
CC1=CN2SC=CC2=C1N
|
Cc1cn2sccc2c1N
| false
|
CC1CC2CCCC2C1C
|
c1cc2ccsn2c1
| 152.222
| 44.4234
| 1.89142
| 3
| 1
| 18
| 30.43
|
CN=C1SNC=C1C(C)=C
|
C=C(C)c1c[nH]sc1=NC
| false
|
CCC1CCCC1C(C)C
|
N=c1cc[nH]s1
| 154.238
| 44.8647
| 1.6398
| 2
| 1
| 20
| 28.15
|
OC(C=C)C1=CSC(=O)N1
|
C=CC(O)c1csc(=O)[nH]1
| false
|
CCC(C)C1CCC(C)C1
|
O=c1[nH]ccs1
| 157.194
| 40.0965
| 0.6558
| 3
| 2
| 17
| 53.09
|
CONC(=S)N(C=C)N=C
|
C=CN(N=C)C(=S)NOC
| false
|
CCCC(C)C(CC)CC
| 159.214
| 44.3277
| 0.4834
| 3
| 1
| 19
| 36.86
|
|
CC1=CC(O)=CC(Cl)=C1Cl
|
Cc1cc(O)cc(Cl)c1Cl
| false
|
CC1CC(C)C(C)C(C)C1
|
c1ccccc1
| 177.03
| 42.8638
| 3.00742
| 1
| 1
| 16
| 20.23
|
NCC1=C(C=NS1)C1CN1
|
NCc1sncc1C1CN1
| false
|
CCC1CCCC1C1CC1
|
c1nscc1C1CN1
| 155.226
| 40.7491
| 0.2461
| 4
| 2
| 19
| 60.85
|
CC(=C)S(=O)(=O)CNN=C
|
C=NNCS(=O)(=O)C(=C)C
| false
|
CCCCC(C)(C)C(C)C
| 162.214
| 41.2855
| 0.0975
| 4
| 1
| 20
| 58.53
|
|
C=C1C2CC2C(=C)S1(=O)=O
|
C=C1C2CC2C(=C)S1(=O)=O
| true
|
CC1C2CC2C(C)C1(C)C
|
C=C1C2CC2C(=C)S1(=O)=O
| 156.206
| 38.7968
| 1.0783
| 2
| 0
| 18
| 34.14
|
NC1=CC=C(O)C(Cl)=C1Cl
|
Nc1ccc(O)c(Cl)c1Cl
| false
|
CC1CCC(C)C(C)C1C
|
c1ccccc1
| 178.018
| 42.5392
| 2.2812
| 2
| 2
| 15
| 46.25
|
CC1=NC(NC2CC2)=NS1
|
Cc1nc(NC2CC2)ns1
| false
|
CC1CCC(CC2CC2)C1
|
c1nc(NC2CC2)ns1
| 155.226
| 41.2907
| 1.42082
| 4
| 1
| 19
| 37.81
|
CNC(=S)N1N=CC=C1O
|
CNC(=S)n1nccc1O
| false
|
CCC(C)C1CCCC1C
|
c1cn[nH]c1
| 157.198
| 40.9475
| -0.0589
| 4
| 2
| 17
| 50.08
|
NCC1=CCCOS1(=O)=O
|
NCC1=CCCOS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)C=CCCO1
| 163.198
| 36.6262
| -0.4209
| 4
| 1
| 19
| 69.39
|
NCCC1=NC(N)=C(O)S1
|
NCCc1nc(N)c(O)s1
| false
|
CCCC1CC(C)C(C)C1
|
c1cscn1
| 159.214
| 40.9496
| -0.0679
| 5
| 3
| 19
| 85.16
|
COCC1=C(CO)C=NS1
|
COCc1sncc1CO
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 159.21
| 38.7498
| 0.7818
| 4
| 1
| 19
| 42.35
|
CNS(=O)(=O)C1OC1CN
|
CNS(=O)(=O)C1OC1CN
| true
|
CCC1CC1C(C)(C)CC
|
C1CO1
| 166.202
| 35.6949
| -1.7808
| 4
| 2
| 20
| 84.72
|
CC12CC1N1SC=NC1=N2
|
CC12CC1N1SC=NC1=N2
| true
|
CC12CC3CCCC3C1C2
|
C1=NC2=NC3CC3N2S1
| 153.21
| 42.167
| 0.8791
| 4
| 0
| 17
| 27.96
|
CC1C2NC2CNS1(=O)=O
|
CC1C2NC2CNS1(=O)=O
| true
|
CC1C2CC2CCC1(C)C
|
O=S1(=O)CC2NC2CN1
| 162.214
| 37.0962
| -1.3517
| 3
| 2
| 20
| 68.11
|
OC1CC2NC(=S)NCC12
|
OC1CC2NC(=S)NCC12
| true
|
CC1CCC2C(C)CC2C1
|
S=C1NCC2CCC2N1
| 158.226
| 41.6382
| -0.7865
| 2
| 3
| 20
| 44.29
|
CC=CC1=C(O)SC(N)=C1
|
CC=Cc1cc(N)sc1O
| false
|
CCCC1CC(C)CC1C
|
c1ccsc1
| 155.222
| 45.1042
| 2.069
| 3
| 2
| 19
| 46.25
|
CN1C(CNC1=S)C(C)=O
|
CC(=O)C1CNC(=S)N1C
| false
|
CC(C)C1CCC(C)C1C
|
S=C1NCCN1
| 158.226
| 42.8327
| -0.2361
| 2
| 1
| 20
| 32.34
|
CONC(=S)N1CCC=N1
|
CONC(=S)N1CCC=N1
| true
|
CCCC(C)C1CCCC1
|
C1=NNCC1
| 159.214
| 42.5577
| 0.1138
| 3
| 1
| 19
| 36.86
|
NC1=CSC2=C1NC(=N)O2
|
N=c1[nH]c2c(N)csc2o1
| false
|
CC1CC2CCC(C)C2C1
|
N=c1[nH]c2ccsc2o1
| 155.182
| 38.7088
| 0.88407
| 4
| 3
| 15
| 78.8
|
NCC#CC1=C(Cl)C=CS1
|
NCC#Cc1sccc1Cl
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 171.652
| 45.2614
| 1.7117
| 2
| 1
| 16
| 26.02
|
C=C1CCS(=O)(=O)C(=O)N1
|
C=C1CCS(=O)(=O)C(=O)N1
| true
|
CC1CCC(C)(C)C(C)C1
|
C=C1CCS(=O)(=O)C(=O)N1
| 161.182
| 36.0755
| 0.0282
| 3
| 1
| 17
| 63.24
|
CC1NC(=O)C(C)S1(=O)=O
|
CC1NC(=O)C(C)S1(=O)=O
| true
|
CC1CC(C)C(C)(C)C1C
|
O=C1CS(=O)(=O)CN1
| 163.198
| 35.9865
| -0.7345
| 3
| 1
| 19
| 63.24
|
CC1=CS(=O)(=O)NC2CC12
|
CC1=CS(=O)(=O)NC2CC12
| true
|
CC1CC(C)(C)CC2CC12
|
O=S1(=O)C=CC2CC2N1
| 159.21
| 37.7075
| 0.2117
| 2
| 1
| 19
| 46.17
|
CC1=C(O)C(=O)C(Cl)=CN1
|
Cc1[nH]cc(Cl)c(=O)c1O
| false
|
CC1CCC(C)C(C)C1C
|
O=c1cc[nH]cc1
| 159.572
| 38.4745
| 1.04232
| 2
| 2
| 16
| 53.09
|
OCC1=C2C=CSC2=NS1
|
OCc1snc2sccc12
| false
|
CCC1CCC2CCCC12
|
c1cc2csnc2s1
| 171.246
| 43.4198
| 1.8501
| 4
| 1
| 15
| 33.12
|
ON=C1C=CC=CS1(=O)=O
|
O=S1(=O)C=CC=CC1=NO
| false
|
CCC1CCCCC1(C)C
|
N=C1C=CC=CS1(=O)=O
| 159.166
| 36.4213
| 0.2724
| 4
| 1
| 15
| 66.73
|
CN1CCC1CNC(N)=S
|
CN1CCC1CNC(N)=S
| true
|
CC(C)CCC1CCC1C
|
C1CNC1
| 159.258
| 45.8231
| -0.4763
| 2
| 2
| 23
| 41.29
|
CC1CNC(=S)N(C)N=C1
|
CC1C=NN(C)C(=S)NC1
| false
|
CC1CCC(C)C(C)CC1
|
S=C1NCCC=NN1
| 157.242
| 46.0197
| 0.4282
| 2
| 1
| 21
| 27.63
|
COC1C(NS1(=O)=O)C#C
|
C#CC1NS(=O)(=O)C1OC
| false
|
CCC1CC(C)(C)C1CC
|
O=S1(=O)CCN1
| 161.182
| 35.4735
| -1.1063
| 3
| 1
| 17
| 55.4
|
O=S1(=O)NC2=CN=NC=C12
|
O=S1(=O)Nc2cnncc21
| false
|
CC1(C)CC2CCCCC21
|
O=S1(=O)Nc2cnncc21
| 157.154
| 32.8405
| -0.4092
| 4
| 1
| 13
| 71.95
|
O=CC1=CS(=O)(=O)NCC1
|
O=CC1=CS(=O)(=O)NCC1
| true
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)C=CCCN1
| 161.182
| 35.6865
| -0.6077
| 3
| 1
| 17
| 63.24
|
CC(O)(CN)C1=CC=NS1
|
CC(O)(CN)c1ccns1
| false
|
CCC(C)(C)C1CCCC1
|
c1cnsc1
| 158.226
| 40.7392
| 0.3093
| 4
| 2
| 20
| 59.14
|
C(OC1=CC=CS1)C1CN1
|
c1csc(OCC2CN2)c1
| false
|
C1CCC(CCC2CC2)C1
|
c1csc(OCC2CN2)c1
| 155.222
| 41.6047
| 1.0987
| 3
| 1
| 19
| 31.17
|
NCC1=C2C=NOC2=NS1
|
NCc1snc2oncc12
| false
|
CCC1CCC2CCCC12
|
c1noc2nscc12
| 155.182
| 37.5724
| 0.743
| 5
| 1
| 15
| 64.94
|
O=CC12CN1N=CS2(=O)=O
|
O=CC12CN1N=CS2(=O)=O
| true
|
CCC12CC1CCC2(C)C
|
O=S1(=O)C=NN2CC21
| 160.154
| 32.9128
| -1.4311
| 5
| 0
| 14
| 66.58
|
O=S1(=O)NN=C2C=COC12
|
O=S1(=O)NN=C2C=COC21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)NN=C2C=COC21
| 160.154
| 33.5035
| -0.8546
| 4
| 1
| 14
| 67.76
|
CC(C)C1=C(CO)SN=N1
|
CC(C)c1nnsc1CO
| false
|
CCC1CCCC1C(C)C
|
c1csnn1
| 158.226
| 39.9208
| 1.1538
| 4
| 1
| 20
| 46.01
|
CC12CN1C(=O)NS2(=O)=O
|
CC12CN1C(=O)NS2(=O)=O
| true
|
CC1CC(C)(C)C2(C)CC12
|
O=C1NS(=O)(=O)C2CN12
| 162.17
| 32.5625
| -0.9288
| 3
| 1
| 16
| 66.25
|
C=C1CS(=O)(=O)CC2CC12
|
C=C1CS(=O)(=O)CC2CC12
| true
|
CC1CC(C)(C)CC2CC12
|
C=C1CS(=O)(=O)CC2CC12
| 158.222
| 39.3908
| 0.6071
| 2
| 0
| 20
| 34.14
|
CC#CC1(C)CNS1(=O)=O
|
CC#CC1(C)CNS1(=O)=O
| true
|
CCCC1(C)CCC1(C)C
|
O=S1(=O)CCN1
| 159.21
| 38.7775
| -0.2986
| 2
| 1
| 19
| 46.17
|
C=NN=CC1=CC(=O)NS1
|
C=NN=Cc1cc(=O)[nH]s1
| false
|
CCCCC1CCC(C)C1
|
O=c1ccs[nH]1
| 155.182
| 42.0827
| 0.4709
| 4
| 1
| 15
| 57.58
|
CNS(=O)(=O)N(C)C(C)C
|
CNS(=O)(=O)N(C)C(C)C
| true
|
CCC(C)(C)C(C)C(C)C
| 166.246
| 40.8785
| -0.2092
| 2
| 1
| 24
| 49.41
|
|
O=S(=O)(C#N)C1=NNC=C1
|
N#CS(=O)(=O)c1cc[nH]n1
| false
|
CCC(C)(C)C1CCCC1
|
c1cn[nH]c1
| 157.154
| 31.3865
| -0.33552
| 4
| 1
| 13
| 86.61
|
CNN1C=C(C)CNC1=S
|
CNN1C=C(C)CNC1=S
| true
|
CCC1CC(C)CCC1C
|
S=C1NC=CCN1
| 157.242
| 45.2564
| 0.2147
| 2
| 2
| 21
| 27.3
|
CC(C)C1COS(=O)(=O)C1
|
CC(C)C1COS(=O)(=O)C1
| true
|
CC(C)C1CCC(C)(C)C1
|
O=S1(=O)CCCO1
| 164.226
| 38.0668
| 0.6186
| 3
| 0
| 22
| 43.37
|
CN(C=CCN)S(N)(=O)=O
|
CN(C=CCN)S(N)(=O)=O
| true
|
CCCCC(C)C(C)(C)C
| 165.218
| 39.0646
| -1.4059
| 3
| 2
| 21
| 89.42
|
|
CNC1=NOC2=NSC=C12
|
CNc1noc2nscc12
| false
|
CCC1CCC2CCCC12
|
c1noc2nscc12
| 155.182
| 39.2277
| 1.326
| 5
| 1
| 15
| 50.95
|
CC1=NN2CC(O)C2=C1Cl
|
Cc1nn2c(c1Cl)C(O)C2
| false
|
CC1CC2CC(C)C2C1C
|
c1cc2n(n1)CC2
| 158.588
| 36.9338
| 0.89192
| 3
| 1
| 17
| 38.05
|
CCC1OCS(=O)(=O)C1C
|
CCC1OCS(=O)(=O)C1C
| true
|
CCC1CCC(C)(C)C1C
|
O=S1(=O)CCOC1
| 164.226
| 38.4128
| 0.556
| 3
| 0
| 22
| 43.37
|
S1C=C(N=N1)C1C=CC=C1
|
C1=CC(c2csnn2)C=C1
| false
|
C1CCC(C2CCCC2)C1
|
C1=CC(c2csnn2)C=C1
| 150.206
| 40.93
| 1.7477
| 3
| 0
| 16
| 25.78
|
N#CC1=CN=C2SN=CN12
|
N#Cc1cnc2sncn12
| false
|
CCC1CCC2CCCC12
|
c1cn2cnsc2n1
| 150.166
| 35.579
| 0.66248
| 5
| 0
| 12
| 53.98
|
CC1=C(Cl)C(O)=C(N1)C#C
|
C#Cc1[nH]c(C)c(Cl)c1O
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 155.584
| 40.1395
| 1.66342
| 1
| 2
| 16
| 36.02
|
NC(=S)NCCC(O)C#C
|
C#CC(O)CCNC(N)=S
| false
|
CCC(C)CCCC(C)C
| 158.226
| 44.2449
| -0.7962
| 2
| 3
| 20
| 58.28
|
|
ON=CN1CC2=NSC=C12
|
ON=CN1Cc2nscc21
| false
|
CCCC1CC2CCCC12
|
c1snc2c1NC2
| 155.182
| 38.5755
| 0.8806
| 4
| 1
| 15
| 48.72
|
CON=C1SN(C)C=C1N
|
CON=c1sn(C)cc1N
| false
|
CCCC1CC(C)CC1C
|
N=c1cc[nH]s1
| 159.214
| 40.2744
| 0.1309
| 5
| 1
| 19
| 52.54
|
CS(=O)(=O)N1CC=CC1=N
|
CS(=O)(=O)N1CC=CC1=N
| true
|
CC1CCCC1C(C)(C)C
|
N=C1C=CCN1
| 160.198
| 38.4165
| -0.20493
| 3
| 1
| 18
| 61.23
|
CC1=C(Cl)C=C(NC=O)S1
|
Cc1sc(NC=O)cc1Cl
| false
|
CCCC1CC(C)C(C)C1
|
c1ccsc1
| 175.64
| 43.7527
| 2.27822
| 2
| 1
| 16
| 29.1
|
N=CN1OCC=CS1(=O)=O
|
N=CN1OCC=CS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)C=CCON1
| 162.17
| 34.6345
| -0.31583
| 4
| 1
| 16
| 70.46
|
N#CC1=C2C=NSN2C=N1
|
N#Cc1ncn2sncc12
| false
|
CCC1CCC2CCCC12
|
c1ncn2sncc12
| 150.166
| 35.579
| 0.66248
| 5
| 0
| 12
| 53.98
|
CC#CCOCS(N)(=O)=O
|
CC#CCOCS(N)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 163.198
| 37.3762
| -0.7277
| 3
| 1
| 19
| 69.39
|
|
CCC1(N)C=NNS1(=O)=O
|
CCC1(N)C=NNS1(=O)=O
| true
|
CCC1(C)CCCC1(C)C
|
O=S1(=O)CC=NN1
| 163.202
| 37.7569
| -1.0298
| 4
| 2
| 19
| 84.55
|
CC#CS(=O)(=O)OCCN
|
CC#CS(=O)(=O)OCCN
| true
|
CCCCC(C)(C)CCC
| 163.198
| 37.3762
| -0.7277
| 4
| 1
| 19
| 69.39
|
|
CC(O)C1=CS(=O)(=O)OC1
|
CC(O)C1=CS(=O)(=O)OC1
| true
|
CC(C)C1CCC(C)(C)C1
|
O=S1(=O)C=CCO1
| 164.182
| 34.6356
| -0.3889
| 4
| 1
| 18
| 63.6
|
COC(C#CC)S(O)(=O)=O
|
CC#CC(OC)S(=O)(=O)O
| false
|
CCCC(CC)C(C)(C)C
| 164.182
| 35.7956
| -0.13
| 3
| 1
| 18
| 63.6
|
|
O=S1(=O)C=NN2C=CN=C12
|
O=S1(=O)C=Nn2ccnc21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)C=Nn2ccnc21
| 157.154
| 33.3028
| -0.5382
| 5
| 0
| 13
| 64.32
|
ClC1=CN(N=C1)C(=C)C#N
|
C=C(C#N)n1cc(Cl)cn1
| false
|
CCC(C)C1CCC(C)C1
|
c1cn[nH]c1
| 153.572
| 38.18
| 1.53078
| 3
| 0
| 14
| 41.61
|
NCC1=NSC(C=C)=C1N
|
C=Cc1snc(CN)c1N
| false
|
CCC1CCC(CC)C1C
|
c1cnsc1
| 155.226
| 44.5088
| 0.827
| 4
| 2
| 19
| 64.93
|
CS(=O)(=O)C1=CC=CC=N1
|
CS(=O)(=O)c1ccccn1
| false
|
CC(C)(C)C1CCCCC1
|
c1ccncc1
| 157.194
| 37.3468
| 0.4851
| 3
| 0
| 17
| 47.03
|
CCNS(=O)(=O)CN1CC1
|
CCNS(=O)(=O)CN1CC1
| true
|
CCCC(C)(C)CC1CC1
|
C1CN1
| 164.23
| 39.0365
| -0.8012
| 3
| 1
| 22
| 49.18
|
N=C1SNC(=N1)C1CCC1
|
N=c1nc(C2CCC2)[nH]s1
| false
|
CC1CCC(C2CCC2)C1
|
N=c1nc(C2CCC2)[nH]s1
| 155.226
| 38.9114
| 1.21817
| 3
| 2
| 19
| 52.53
|
CCCC1=NNC(=S)NC1
|
CCCC1=NNC(=S)NC1
| true
|
CCCC1CCC(C)CC1
|
S=C1NCC=NN1
| 157.242
| 46.0794
| 0.6202
| 2
| 2
| 21
| 36.42
|
NC1CC1N1C=CSC1=O
|
NC1CC1n1ccsc1=O
| false
|
CC1CCCC1C1CC1C
|
O=c1sccn1C1CC1
| 156.21
| 40.2084
| 0.1819
| 4
| 1
| 18
| 48.02
|
CC1(CC2=NSN=C12)C=C
|
C=CC1(C)Cc2nsnc21
| false
|
CCC1(C)CC2CCCC21
|
C1Cc2nsnc21
| 152.222
| 41.162
| 1.5379
| 3
| 0
| 18
| 25.78
|
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