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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CON=CC1=CSC=C1Cl
|
CON=Cc1cscc1Cl
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 175.64
| 43.932
| 2.3818
| 3
| 0
| 16
| 21.59
|
CC(C)CCS(=O)(=O)NO
|
CC(C)CCS(=O)(=O)NO
| true
|
CCC(C)(C)CCC(C)C
| 167.23
| 38.164
| 0.3411
| 3
| 2
| 23
| 66.4
|
|
ClC1=CSN2C(=C)CN=C12
|
C=C1CN=C2C(Cl)=CSN12
| false
|
CC1CCC2C(C)CCC12
|
C=C1CN=C2C=CSN12
| 172.64
| 44.808
| 1.9562
| 3
| 0
| 15
| 15.6
|
CNC1=C(CN)OC=C1Cl
|
CNc1c(Cl)coc1CN
| false
|
CCC1CCC(C)C1CC
|
c1ccoc1
| 160.604
| 41.1561
| 1.4334
| 3
| 2
| 19
| 51.19
|
N=C1CC2=CSC(=O)N2N1
|
N=C1Cc2csc(=O)n2N1
| false
|
CC1CC2CCC(C)C2C1
|
N=C1Cc2csc(=O)n2N1
| 155.182
| 39.3704
| -0.01333
| 4
| 2
| 15
| 57.88
|
C=C1CC(=O)C2=C1N=CS2
|
C=C1CC(=O)c2scnc21
| false
|
CC1CC(C)C2CCCC12
|
C=C1CC(=O)c2scnc21
| 151.19
| 40.0955
| 1.7427
| 3
| 0
| 15
| 29.96
|
O=CC1=CS(=O)(=O)CNC1
|
O=CC1=CS(=O)(=O)CNC1
| true
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)C=CCNC1
| 161.182
| 35.9365
| -0.9553
| 4
| 1
| 17
| 63.24
|
O=CC1OC(C#C)S1(=O)=O
|
C#CC1OC(C=O)S1(=O)=O
| false
|
CCC1CC(CC)C1(C)C
|
O=S1(=O)COC1
| 160.15
| 32.4778
| -1.0843
| 4
| 0
| 14
| 60.44
|
OC1=C(Cl)C=C(NC=N)N1
|
N=CNc1cc(Cl)c(O)[nH]1
| false
|
CCCC1CC(C)C(C)C1
|
c1cc[nH]c1
| 159.576
| 39.8739
| 1.39267
| 2
| 4
| 16
| 71.9
|
COS(=O)(=O)C=CN1CC1
|
COS(=O)(=O)C=CN1CC1
| true
|
CCC(C)(C)CCC1CC1
|
C1CN1
| 163.198
| 36.6418
| -0.2506
| 4
| 0
| 19
| 46.38
|
CN1NC2=C(SC=C2)N=C1
|
CN1C=Nc2sccc2N1
| false
|
CC1CCC2CCCC2C1
|
C1=Nc2sccc2NN1
| 153.21
| 43.8567
| 1.6802
| 4
| 1
| 17
| 27.63
|
CCNNC(=S)NC=CC
|
CC=CNC(=S)NNCC
| false
|
CCCCC(C)CCCC
| 159.258
| 47.3601
| 0.5086
| 2
| 3
| 23
| 36.09
|
|
CN1CCNC(=S)N1C=C
|
C=CN1C(=S)NCCN1C
| false
|
CCC1C(C)CCCC1C
|
S=C1NCCNN1
| 157.242
| 45.2667
| 0.1668
| 2
| 1
| 21
| 18.51
|
CC(C)NN=C1OC=CS1
|
CC(C)NN=c1occs1
| false
|
CC(C)CCC1CCCC1
|
N=c1occs1
| 158.226
| 40.4197
| 1.1548
| 4
| 1
| 20
| 37.53
|
C1OC=CC2=C(O1)C=CS2
|
C1=Cc2sccc2OCO1
| false
|
C1CCC2CCCC2CC1
|
C1=Cc2sccc2OCO1
| 154.19
| 39.933
| 2.0853
| 3
| 0
| 16
| 18.46
|
NC(=S)NCC=COC=C
|
C=COC=CCNC(N)=S
| false
|
CCCCCCCC(C)C
| 158.226
| 45.2101
| 0.4934
| 2
| 2
| 20
| 47.28
|
|
NC1=CC=C2N1SC=C2Cl
|
Nc1ccc2c(Cl)csn12
| false
|
CC1CCC2C(C)CCC12
|
c1cc2ccsn2c1
| 172.64
| 44.6964
| 2.2364
| 3
| 1
| 15
| 30.43
|
CC=C(NS(N)(=O)=O)C=C
|
C=CC(=CC)NS(N)(=O)=O
| false
|
CCC(CC)CC(C)(C)C
| 162.214
| 40.1969
| -0.1307
| 2
| 2
| 20
| 72.19
|
|
CC=CC1=CCNS1(=O)=O
|
CC=CC1=CCNS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)C=CCN1
| 159.21
| 39.8195
| 0.3794
| 2
| 1
| 19
| 46.17
|
CC(O)S(=O)(=O)C1CN1C
|
CC(O)S(=O)(=O)C1CN1C
| true
|
CC1CC1C(C)(C)C(C)C
|
C1CN1
| 165.214
| 37.0186
| -0.989
| 4
| 1
| 21
| 57.38
|
O=S1(=O)NC2CC2C11CO1
|
O=S1(=O)NC2CC2C12CO2
| false
|
CC1(C)CC2CC2C12CC2
|
O=S1(=O)NC2CC2C12CO2
| 161.182
| 32.6335
| -0.9656
| 3
| 1
| 17
| 58.7
|
CC1=NC=C(S1)C(O)CO
|
Cc1ncc(C(O)CO)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 159.21
| 38.8966
| 0.47722
| 4
| 2
| 19
| 53.35
|
C#CC1=C2C=NSN2C=N1
|
C#Cc1ncn2sncc12
| false
|
CCC1CCC2CCCC12
|
c1ncn2sncc12
| 149.178
| 38.799
| 0.7721
| 4
| 0
| 13
| 30.19
|
CN(CC1=CSC=C1)C=N
|
CN(C=N)Cc1ccsc1
| false
|
CCC(C)CC1CCCC1
|
c1ccsc1
| 154.238
| 44.5697
| 1.78697
| 2
| 1
| 20
| 27.09
|
CN(C=NC=O)S(C)(=O)=O
|
CN(C=NC=O)S(C)(=O)=O
| true
|
CCCCC(C)C(C)(C)C
| 164.186
| 37.1628
| -0.9375
| 3
| 0
| 18
| 66.81
|
|
CC1CNCCN1C(N)=S
|
CC1CNCCN1C(N)=S
| true
|
CC(C)C1CCCCC1C
|
C1CNCCN1
| 159.258
| 45.8231
| -0.4763
| 2
| 2
| 23
| 41.29
|
CC1=C(C)NC(=S)NNC1
|
CC1=C(C)NC(=S)NNC1
| true
|
CC1CCCC(C)C(C)C1
|
S=C1NC=CCNN1
| 157.242
| 45.2461
| 0.2626
| 2
| 3
| 21
| 36.09
|
CC(C=C)=C(C)S(N)(=O)=O
|
C=CC(C)=C(C)S(N)(=O)=O
| false
|
CCC(C)C(C)C(C)(C)C
| 161.226
| 41.6782
| 0.7548
| 2
| 1
| 21
| 60.16
|
|
CC=C1CC2=CSC=C2C1
|
CC=C1Cc2cscc2C1
| false
|
CCC1CC2CCCC2C1
|
C=C1Cc2cscc2C1
| 150.246
| 45.484
| 2.793
| 1
| 0
| 20
| 0
|
NCC1=NC2=C(O1)C=NS2
|
NCc1nc2sncc2o1
| false
|
CCC1CC2CCCC2C1
|
c1nc2sncc2o1
| 155.182
| 37.5724
| 0.743
| 5
| 1
| 15
| 64.94
|
OCC1CC1C1=CN=NS1
|
OCC1CC1c1cnns1
| false
|
CCC1CC1C1CCCC1
|
c1nnsc1C1CC1
| 156.21
| 37.8428
| 0.6339
| 4
| 1
| 18
| 46.01
|
CCC1=C2CCOC2=CS1
|
CCc1scc2c1CCO2
| false
|
CCC1CCC2CCCC12
|
c1scc2c1CCO2
| 154.234
| 42.896
| 2.2454
| 2
| 0
| 20
| 9.23
|
CCNC1=C(C)SC(N)=C1
|
CCNc1cc(N)sc1C
| false
|
CCCC1CC(C)CC1C
|
c1ccsc1
| 156.254
| 47.6321
| 2.07052
| 3
| 2
| 22
| 38.05
|
CC1=NOC(OC=C)=C1Cl
|
C=COc1onc(C)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1cnoc1
| 159.572
| 37.075
| 2.15872
| 3
| 0
| 16
| 35.26
|
CC(C=C)C1=C(N)N=NS1
|
C=CC(C)c1snnc1N
| false
|
CCC(C)C1CCCC1C
|
c1csnn1
| 155.226
| 42.9334
| 1.4098
| 4
| 1
| 19
| 51.8
|
C1OC2=C(SN=C2)C2NC12
|
c1nsc2c1OCC1NC21
| false
|
C1CC2CCC3CC3C2C1
|
c1nsc2c1OCC1NC21
| 154.194
| 37.2737
| 0.5484
| 4
| 1
| 16
| 44.06
|
O=S1(=O)CC2CCCC2N1
|
O=S1(=O)CC2CCCC2N1
| true
|
CC1(C)CC2CCCC2C1
|
O=S1(=O)CC2CCCC2N1
| 161.226
| 38.0515
| 0.0881
| 2
| 1
| 21
| 46.17
|
NC1CC1C1=CNC(=N)S1
|
N=c1[nH]cc(C2CC2N)s1
| false
|
CC1CCC(C2CC2C)C1
|
N=c1[nH]cc(C2CC2)s1
| 155.226
| 39.8578
| 0.37027
| 3
| 3
| 19
| 65.66
|
OCCCNC1=CSN=N1
|
OCCCNc1csnn1
| false
|
CCCCCC1CCCC1
|
c1csnn1
| 159.214
| 40.1015
| 0.3324
| 5
| 2
| 19
| 58.04
|
C=C1C2CS(=O)(=O)C1CO2
|
C=C1C2CS(=O)(=O)C1CO2
| true
|
CC1C2CCC1C(C)(C)C2
|
C=C1C2CS(=O)(=O)C1CO2
| 160.194
| 36.4548
| -0.2616
| 3
| 0
| 18
| 43.37
|
NC1=CC(C=CC=O)=CS1
|
Nc1cc(C=CC=O)cs1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 153.206
| 43.8294
| 1.5424
| 3
| 1
| 17
| 43.09
|
NCC(NS(N)(=O)=O)C=C
|
C=CC(CN)NS(N)(=O)=O
| false
|
CCC(CC)CC(C)(C)C
| 165.218
| 39.2823
| -1.7072
| 3
| 3
| 21
| 98.21
|
|
OC1C2CC=NN2S1(=O)=O
|
O=S1(=O)C(O)C2CC=NN21
| false
|
CC1C2CCCC2C1(C)C
|
O=S1(=O)CC2CC=NN21
| 162.17
| 33.6626
| -1.2917
| 4
| 1
| 16
| 69.97
|
O=S1(=O)C2C3C4CN2C1C34
|
O=S1(=O)C2C3C4CN2C1C43
| false
|
CC1(C)C2C3CC4C2C4C31
|
O=S1(=O)C2C3C4CN2C1C43
| 157.194
| 33.6718
| -0.7416
| 3
| 0
| 17
| 37.38
|
OCC1=NN2CC2S1(=O)=O
|
O=S1(=O)C(CO)=NN2CC21
| false
|
CCC1CC2CC2C1(C)C
|
O=S1(=O)C=NN2CC21
| 162.17
| 33.9346
| -1.6377
| 5
| 1
| 16
| 69.74
|
O=CC=C1C=CNS1(=O)=O
|
O=CC=C1C=CNS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
C=C1C=CNS1(=O)=O
| 159.166
| 35.3425
| -0.4841
| 3
| 1
| 15
| 63.24
|
CC(=O)C(=O)C1=CSN=C1
|
CC(=O)C(=O)c1cnsc1
| false
|
CC(C)C(C)C1CCCC1
|
c1cnsc1
| 155.178
| 37.1255
| 0.9148
| 4
| 0
| 15
| 47.03
|
CCC1=C(O)NC(O)=C1Cl
|
CCc1c(O)[nH]c(O)c1Cl
| false
|
CCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 161.588
| 38.5103
| 1.6417
| 2
| 3
| 18
| 56.25
|
CC1=NSC2=C1C=CCC2
|
Cc1nsc2c1C=CCC2
| false
|
CC1CCC2CCCCC12
|
C1=Cc2cnsc2CC1
| 151.234
| 44.206
| 2.41092
| 2
| 0
| 19
| 12.89
|
C#CC1CC2=CNSC2=N1
|
C#CC1CC2=CNSC2=N1
| true
|
CCC1CC2CCCC2C1
|
C1=C2CCN=C2SN1
| 150.206
| 43.4827
| 0.9257
| 3
| 1
| 16
| 24.39
|
CC1C2CN(C=C)C(=S)N12
|
C=CN1CC2C(C)N2C1=S
| false
|
CCC1CC2C(C)C2C1C
|
S=C1NCC2CN12
| 154.238
| 44.59
| 0.8031
| 1
| 0
| 20
| 6.25
|
NC(=C)C1=C(Cl)C(O)=CS1
|
C=C(N)c1scc(O)c1Cl
| false
|
CC(C)C1CCC(C)C1C
|
c1ccsc1
| 175.64
| 44.2152
| 2.0365
| 3
| 2
| 16
| 46.25
|
CC(O)C1NC2=CSN=C12
|
CC(O)C1Nc2csnc21
| false
|
CC(C)C1CC2CCCC21
|
c1snc2c1NC2
| 156.21
| 40.1585
| 0.9905
| 4
| 2
| 18
| 45.15
|
CC12CN1C1=CSN=C1C2
|
CC12Cc3nscc3N1C2
| false
|
CC12CC3CCCC3C1C2
|
c1snc2c1N1CC1C2
| 152.222
| 41.569
| 1.2779
| 3
| 0
| 18
| 15.9
|
CCON(CC)S(N)(=O)=O
|
CCON(CC)S(N)(=O)=O
| true
|
CCCC(CC)C(C)(C)C
| 168.218
| 37.1132
| -0.5367
| 3
| 1
| 22
| 72.63
|
|
OC12CCC1NS(=O)(=O)C2
|
O=S1(=O)CC2(O)CCC2N1
| false
|
CC1(C)CC2CCC2(C)C1
|
O=S1(=O)CC2CCC2N1
| 163.198
| 34.8943
| -1.1871
| 3
| 2
| 19
| 66.4
|
CC=NN=CC1=CSN=C1
|
CC=NN=Cc1cnsc1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 153.21
| 43.874
| 1.5677
| 4
| 0
| 17
| 37.61
|
CCOCC1=C(C)SN=N1
|
CCOCc1nnsc1C
| false
|
CCCCC1CCCC1C
|
c1csnn1
| 158.226
| 39.976
| 1.38302
| 4
| 0
| 20
| 35.01
|
C1CN1C1=C2OCC2=NS1
|
C1Oc2c1nsc2N1CC1
| false
|
C1CC1C1CCC2CCC21
|
C1Oc2c1nsc2N1CC1
| 154.194
| 38.659
| 0.8555
| 4
| 0
| 16
| 25.13
|
CN1CC(N)CCNC1=S
|
CN1CC(N)CCNC1=S
| true
|
CC1CCCC(C)C(C)C1
|
S=C1NCCCCN1
| 159.258
| 45.8231
| -0.4763
| 2
| 2
| 23
| 41.29
|
CON=CC1CNC(=S)N1
|
CON=CC1CNC(=S)N1
| true
|
CCCCC1CCC(C)C1
|
S=C1NCCN1
| 159.214
| 43.0254
| -0.5351
| 3
| 2
| 19
| 45.65
|
C=C1COC2=C(C1)SC=N2
|
C=C1COc2ncsc2C1
| false
|
CC1CCC2CCCC2C1
|
C=C1COc2ncsc2C1
| 153.206
| 40.453
| 1.6342
| 3
| 0
| 17
| 22.12
|
CN1C(=C)C(=C)N(N)C1=S
|
C=c1c(=C)n(N)c(=S)n1C
| false
|
CC1C(C)C(C)C(C)C1C
|
C=c1[nH]c(=S)[nH]c1=C
| 155.226
| 44.6814
| -0.90951
| 4
| 1
| 19
| 35.88
|
CC1(C)CCS(=O)(=O)OC1
|
CC1(C)CCS(=O)(=O)OC1
| true
|
CC1(C)CCC(C)(C)CC1
|
O=S1(=O)CCCCO1
| 164.226
| 38.1368
| 0.7627
| 3
| 0
| 22
| 43.37
|
COC1=C(SC(=O)N1)C=C
|
C=Cc1sc(=O)[nH]c1OC
| false
|
CCC1CC(C)CC1CC
|
O=c1[nH]ccs1
| 157.194
| 41.5827
| 1.088
| 3
| 1
| 17
| 42.09
|
CNC(C)CN(O)C(N)=S
|
CNC(C)CN(O)C(N)=S
| true
|
CCC(C)CC(C)C(C)C
| 163.246
| 43.7996
| -0.4709
| 3
| 3
| 23
| 61.52
|
|
CC(C)C1NC2=CSN=C12
|
CC(C)C1Nc2csnc21
| false
|
CC(C)C1CC2CCCC21
|
c1snc2c1NC2
| 154.238
| 43.3157
| 2.2657
| 3
| 1
| 20
| 24.92
|
CC1(C=C)C=NNS1(=O)=O
|
C=CC1(C)C=NNS1(=O)=O
| false
|
CCC1(C)CCCC1(C)C
|
O=S1(=O)CC=NN1
| 160.198
| 39.1495
| -0.1501
| 3
| 1
| 18
| 58.53
|
CNC(=S)NCC1CCC1
|
CNC(=S)NCC1CCC1
| true
|
CCC(C)CCC1CCC1
|
C1CCC1
| 158.27
| 47.0014
| 0.8804
| 1
| 2
| 24
| 24.06
|
N#CC1=CCC2=C1C=CS2
|
N#CC1=CCc2sccc21
| false
|
CCC1CCC2CCCC12
|
C1=Cc2ccsc2C1
| 147.202
| 41.613
| 2.21118
| 2
| 0
| 15
| 23.79
|
CC1(CS(C)(=O)=O)CC1O
|
CC1(CS(C)(=O)=O)CC1O
| true
|
CC1CC1(C)CC(C)(C)C
|
C1CC1
| 164.226
| 38.4416
| -0.1981
| 3
| 1
| 22
| 54.37
|
O=S1(=O)CCN2CC=CC12
|
O=S1(=O)CCN2CC=CC21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)CCN2CC=CC21
| 159.21
| 38.2878
| -0.3873
| 3
| 0
| 19
| 37.38
|
CCC(C)=CS(=O)(=O)CO
|
CCC(C)=CS(=O)(=O)CO
| true
|
CCC(C)CC(C)(C)CC
| 164.226
| 40.0536
| 0.6648
| 3
| 1
| 22
| 54.37
|
|
CCCCC1=CNC=C1Cl
|
CCCCc1c[nH]cc1Cl
| false
|
CCCCC1CCCC1C
|
c1cc[nH]c1
| 157.644
| 44.4147
| 3.0107
| 0
| 1
| 22
| 15.79
|
C=CC1=C(NSC1=N)C#C
|
C#Cc1[nH]sc(=N)c1C=C
| false
|
CCC1CCC(C)C1CC
|
N=c1cc[nH]s1
| 150.206
| 42.5504
| 1.17997
| 2
| 2
| 16
| 39.64
|
C=C(OC1=CC=NS1)C=O
|
C=C(C=O)Oc1ccns1
| false
|
CCC(C)CC1CCCC1
|
c1cnsc1
| 155.178
| 37.946
| 1.2345
| 4
| 0
| 15
| 39.19
|
OC1=C(CCC=C)C=NS1
|
C=CCCc1cnsc1O
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 155.222
| 42.2968
| 1.9673
| 3
| 1
| 19
| 33.12
|
CNC(=S)N1C=NCC1C
|
CNC(=S)N1C=NCC1C
| true
|
CCC(C)C1CCCC1C
|
C1=NCCN1
| 157.242
| 46.3177
| 0.2231
| 2
| 1
| 21
| 27.63
|
OCCN1C=NCS1(=O)=O
|
O=S1(=O)CN=CN1CCO
| false
|
CCCC1CCCC1(C)C
|
O=S1(=O)CN=CN1
| 164.186
| 36.0706
| -1.3901
| 4
| 1
| 18
| 69.97
|
C#CCCNC1=NSC=N1
|
C#CCCNc1ncsn1
| false
|
CCCCCC1CCCC1
|
c1ncsn1
| 153.21
| 41.8487
| 0.9733
| 4
| 1
| 17
| 37.81
|
C=C(C1CN1)C1=CSN=N1
|
C=C(c1csnn1)C1CN1
| false
|
CC(C1CCCC1)C1CC1
|
C=C(c1csnn1)C1CN1
| 153.21
| 40.7337
| 0.5231
| 4
| 1
| 17
| 47.72
|
CCC(C)(NC)S(C)(=O)=O
|
CCC(C)(NC)S(C)(=O)=O
| true
|
CCC(C)(CC)C(C)(C)C
| 165.258
| 42.5995
| 0.3766
| 3
| 1
| 25
| 46.17
|
|
CN=C1SNC(CC#N)=N1
|
CN=c1nc(CC#N)[nH]s1
| false
|
CCCC1CCC(CC)C1
|
N=c1nc[nH]s1
| 154.198
| 37.2687
| 0.06778
| 4
| 1
| 16
| 64.83
|
CCC=C(NC(N)=S)OC
|
CCC=C(NC(N)=S)OC
| true
|
CCCC(CC)CC(C)C
| 160.242
| 45.3041
| 0.7174
| 2
| 2
| 22
| 47.28
|
|
CCN=C1N(O)SC=C1C
|
CCN=c1c(C)csn1O
| false
|
CCCC1C(C)CCC1C
|
N=c1ccs[nH]1
| 158.226
| 40.3345
| 1.01592
| 4
| 1
| 20
| 37.52
|
CN=C1NC(=NS1)C(C)=O
|
CN=c1[nH]c(C(C)=O)ns1
| false
|
CCC1CCC(C(C)C)C1
|
N=c1[nH]cns1
| 157.198
| 37.9562
| 0.2043
| 4
| 1
| 17
| 58.11
|
CC#CC1=C(O)NC=C1Cl
|
CC#Cc1c(Cl)c[nH]c1O
| false
|
CCCC1C(C)CCC1C
|
c1cc[nH]c1
| 155.584
| 40.0195
| 1.7451
| 1
| 2
| 16
| 36.02
|
NC1COC2=C1SC(O)=C2
|
NC1COc2cc(O)sc21
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2c(s1)CCO2
| 157.194
| 38.4072
| 0.8459
| 4
| 2
| 17
| 55.48
|
CN1C2CC2CN(N)C1=S
|
CN1C(=S)N(N)CC2CC21
| false
|
CC1CC2CC2C(C)C1C
|
S=C1NCC2CC2N1
| 157.242
| 43.1494
| -0.2191
| 2
| 1
| 21
| 32.5
|
CC=CC(O)C1=CSC=C1
|
CC=CC(O)c1ccsc1
| false
|
CCCC(C)C1CCCC1
|
c1ccsc1
| 154.234
| 44.0928
| 2.3576
| 2
| 1
| 20
| 20.23
|
NS(=O)(=O)C1=CC=CC=N1
|
NS(=O)(=O)c1ccccn1
| false
|
CC(C)(C)C1CCCCC1
|
c1ccncc1
| 158.182
| 35.6102
| -0.271
| 3
| 1
| 16
| 73.05
|
CNC(=S)N1CC=CC1=C
|
C=C1C=CCN1C(=S)NC
| false
|
CCC(C)C1CCCC1C
|
C=C1C=CCN1
| 154.238
| 46.6437
| 0.8762
| 1
| 1
| 20
| 15.27
|
CC1NC1(C)S(=O)(=O)C#N
|
CC1NC1(C)S(=O)(=O)C#N
| true
|
CCC(C)(C)C1(C)CC1C
|
C1CN1
| 160.198
| 35.5355
| -0.40982
| 4
| 1
| 18
| 79.87
|
CC(=O)NNC1=CSN=C1
|
CC(=O)NNc1cnsc1
| false
|
CC(C)CCC1CCCC1
|
c1cnsc1
| 157.198
| 39.5534
| 0.6061
| 4
| 2
| 17
| 54.02
|
O=S1(=O)OCC=CC2OC12
|
O=S1(=O)OCC=CC2OC21
| false
|
CC1(C)CCCCC2CC21
|
O=S1(=O)OCC=CC2OC21
| 162.166
| 32.6728
| -0.3725
| 4
| 0
| 16
| 55.9
|
CC#CC1C(C)CS1(=O)=O
|
CC#CC1C(C)CS1(=O)=O
| true
|
CCCC1C(C)CC1(C)C
|
O=S1(=O)CCC1
| 158.222
| 40.1888
| 0.4428
| 2
| 0
| 20
| 34.14
|
OC(CC1=CSC=N1)C#C
|
C#CC(O)Cc1cscn1
| false
|
CCC(C)CC1CCCC1
|
c1cscn1
| 153.206
| 40.6578
| 0.6797
| 3
| 1
| 17
| 33.12
|
CC1=C(COC=O)C=CS1
|
Cc1sccc1COC=O
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 156.206
| 39.909
| 1.72952
| 3
| 0
| 18
| 26.3
|
O=C1C=CSN1NCC#C
|
C#CCNn1sccc1=O
| false
|
CCCCC1CCCC1C
|
O=c1ccs[nH]1
| 154.194
| 41.6397
| 0.0865
| 4
| 1
| 16
| 34.03
|
CC(CCO)OS(C)(=O)=O
|
CC(CCO)OS(C)(=O)=O
| true
|
CCCC(C)CC(C)(C)C
| 168.214
| 37.0936
| -0.2665
| 4
| 1
| 22
| 63.6
|
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