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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CNC1=C(Cl)C=CN1OC
|
CNc1c(Cl)ccn1OC
| false
|
CCC1CCC(C)C1CC
|
c1cc[nH]c1
| 160.604
| 41.4927
| 1.2416
| 3
| 1
| 19
| 26.19
|
CC1C2NC2C(C)S1(=O)=O
|
CC1C2NC2C(C)S1(=O)=O
| true
|
CC1C2CC2C(C)C1(C)C
|
O=S1(=O)CC2NC2C1
| 161.226
| 38.5555
| -0.4678
| 3
| 1
| 21
| 56.08
|
CC12NS(=O)(=O)C1ON=C2
|
CC12C=NOC1S(=O)(=O)N2
| false
|
CC1(C)CC2(C)CCCC12
|
O=S1(=O)NC2C=NOC21
| 162.17
| 33.8255
| -0.9798
| 4
| 1
| 16
| 67.76
|
CC1=CSN(CC=O)C1=O
|
Cc1csn(CC=O)c1=O
| false
|
CCCC1CCC(C)C1C
|
O=c1ccs[nH]1
| 157.194
| 39.38
| 0.41712
| 4
| 0
| 17
| 39.07
|
ClC1=CSC=C1NCC#C
|
C#CCNc1cscc1Cl
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 171.652
| 46.6517
| 2.4466
| 2
| 1
| 16
| 12.03
|
CN(C)C1=NC(CN)=CS1
|
CN(C)c1nc(CN)cs1
| false
|
CCC1CCC(C(C)C)C1
|
c1cscn1
| 157.242
| 44.3324
| 0.6678
| 4
| 1
| 21
| 42.15
|
CC1=C(Cl)C(=N)N(N1)C=C
|
C=Cn1[nH]c(C)c(Cl)c1=N
| false
|
CCC1CC(C)C(C)C1C
|
N=c1cc[nH][nH]1
| 157.604
| 40.7714
| 1.35799
| 2
| 2
| 18
| 44.57
|
NC1CNCC2=C1SC=C2
|
NC1CNCc2ccsc21
| false
|
CC1CCCC2CCCC12
|
c1cc2c(s1)CCNC2
| 154.238
| 42.9541
| 0.8511
| 3
| 2
| 20
| 38.05
|
CC(C=C)C1=CNC=C1Cl
|
C=CC(C)c1c[nH]cc1Cl
| false
|
CCC(C)C1CCCC1C
|
c1cc[nH]c1
| 155.628
| 44.4147
| 2.9576
| 0
| 1
| 20
| 15.79
|
CNC(C)C1=NSC(C)=N1
|
CNC(C)c1nsc(C)n1
| false
|
CCC(C)C1CCC(C)C1
|
c1ncsn1
| 157.242
| 42.1207
| 1.12692
| 4
| 1
| 21
| 37.81
|
CC(C)OC1CCS1(=O)=O
|
CC(C)OC1CCS1(=O)=O
| true
|
CC(C)CC1CCC1(C)C
|
O=S1(=O)CCC1
| 164.226
| 38.4128
| 0.556
| 3
| 0
| 22
| 43.37
|
CCCNC1=C(O)SN=N1
|
CCCNc1nnsc1O
| false
|
CCCCC1CCCC1C
|
c1csnn1
| 159.214
| 40.3545
| 1.0656
| 5
| 2
| 19
| 58.04
|
CC(N)C1=C(C)NC(=O)S1
|
Cc1[nH]c(=O)sc1C(C)N
| false
|
CC1CC(C)C(C(C)C)C1
|
O=c1[nH]ccs1
| 158.226
| 42.2791
| 0.76452
| 3
| 2
| 20
| 58.88
|
CC(=C)C(O)C1=NSN=N1
|
C=C(C)C(O)c1nnsn1
| false
|
CC(C)C(C)C1CCCC1
|
c1nnsn1
| 157.198
| 37.4778
| 0.5426
| 5
| 1
| 17
| 58.9
|
CC(=O)NCCNC(N)=S
|
CC(=O)NCCNC(N)=S
| true
|
CC(C)CCCCC(C)C
| 161.23
| 43.4718
| -1.0443
| 2
| 3
| 21
| 67.15
|
|
NC1=CSC(CC#N)=C1O
|
N#CCc1scc(N)c1O
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 154.194
| 39.7132
| 1.10198
| 4
| 2
| 16
| 70.04
|
CNN1C(CNC1=S)C#C
|
C#CC1CNC(=S)N1NC
| false
|
CCC1CCC(C)C1CC
|
S=C1NCCN1
| 155.226
| 44.1204
| -0.6873
| 2
| 2
| 19
| 27.3
|
CC1=NSC(C(O)=O)=C1C
|
Cc1nsc(C(=O)O)c1C
| false
|
CC(C)C1CCC(C)C1C
|
c1cnsc1
| 157.194
| 38.5473
| 1.45814
| 3
| 1
| 17
| 50.19
|
CC(C)(N)C1=CSC=C1N
|
CC(C)(N)c1cscc1N
| false
|
CC1CCCC1C(C)(C)C
|
c1ccsc1
| 156.254
| 45.9448
| 1.5241
| 3
| 2
| 22
| 52.04
|
OS(=O)(=O)C1CC1OC=C
|
C=COC1CC1S(=O)(=O)O
| false
|
CCCC1CC1C(C)(C)C
|
C1CC1
| 164.182
| 35.0236
| 0.1752
| 3
| 1
| 18
| 63.6
|
CS(=O)(=O)C(CC=O)C#C
|
C#CC(CC=O)S(C)(=O)=O
| false
|
CCCC(CC)C(C)(C)C
| 160.194
| 38.1458
| -0.3782
| 3
| 0
| 18
| 51.21
|
|
O=S1(=O)C2CC3OC1OC23
|
O=S1(=O)C2OC3CC1C3O2
| false
|
CC1(C)C2CC3CC1C3C2
|
O=S1(=O)C2OC3CC1C3O2
| 162.166
| 30.8588
| -0.7453
| 4
| 0
| 16
| 52.6
|
NCC1CN1C1=CSC=N1
|
NCC1CN1c1cscn1
| false
|
CCC1CC1C1CCCC1
|
c1nc(N2CC2)cs1
| 155.226
| 42.3024
| 0.2904
| 4
| 1
| 19
| 41.92
|
CCN(C=O)C1=NSC=N1
|
CCN(C=O)c1ncsn1
| false
|
CCC(CC)C1CCCC1
|
c1ncsn1
| 157.198
| 38.993
| 0.5208
| 4
| 0
| 17
| 46.09
|
CS(=O)(=O)C(=CC=O)C#C
|
C#CC(=CC=O)S(C)(=O)=O
| false
|
CCCC(CC)C(C)(C)C
| 158.178
| 37.8238
| -0.253
| 3
| 0
| 16
| 51.21
|
|
O=C1SN(C=N1)N=CC#C
|
C#CC=Nn1cnc(=O)s1
| false
|
CCCCC1CCC(C)C1
|
O=c1nc[nH]s1
| 153.166
| 39.097
| -0.2281
| 5
| 0
| 13
| 47.25
|
ON1C(=O)SC2=C1CCC2
|
O=c1sc2c(n1O)CCC2
| false
|
CC1CC2CCCC2C1C
|
O=c1[nH]c2c(s1)CCC2
| 157.194
| 37.7885
| 0.6358
| 4
| 1
| 17
| 42.23
|
OS(=O)(=O)CC(=C)CC#N
|
C=C(CC#N)CS(=O)(=O)O
| false
|
CCCC(C)CC(C)(C)C
| 161.182
| 35.7856
| 0.34408
| 3
| 1
| 17
| 78.16
|
|
CN=C1OC=C(Cl)C(Cl)=C1
|
CN=c1cc(Cl)c(Cl)co1
| false
|
CCC1CCC(C)C(C)C1
|
N=c1cccco1
| 178.018
| 40.215
| 2.1169
| 2
| 0
| 15
| 25.5
|
NN1C(=C)CC=CS1(=O)=O
|
C=C1CC=CS(=O)(=O)N1N
| false
|
CC1CCCC(C)(C)C1C
|
C=C1CC=CS(=O)(=O)N1
| 160.198
| 37.8432
| -0.077
| 3
| 1
| 18
| 63.4
|
CC1C=CC(=CN)S1(=O)=O
|
CC1C=CC(=CN)S1(=O)=O
| true
|
CCC1CCC(C)C1(C)C
|
C=C1C=CCS1(=O)=O
| 159.21
| 39.7922
| 0.1596
| 3
| 1
| 19
| 60.16
|
O=S1(=O)C2C3C2N2CC3C12
|
O=S1(=O)C2C3C4CN(C32)C41
| false
|
CC1(C)C2C3CC2C2C3C21
|
O=S1(=O)C2C3C4CN(C32)C41
| 157.194
| 33.9698
| -0.9467
| 3
| 0
| 17
| 37.38
|
CS(=O)(=O)C#CC(O)C#C
|
C#CC(O)C#CS(C)(=O)=O
| false
|
CCC(C)CCC(C)(C)C
| 158.178
| 37.4596
| -1.014
| 3
| 1
| 16
| 54.37
|
|
CC1=NNC(=S)NC1CO
|
CC1=NNC(=S)NC1CO
| true
|
CCC1CC(C)CCC1C
|
S=C1NCC=NN1
| 159.214
| 42.8522
| -0.7991
| 3
| 3
| 19
| 56.65
|
CC1=NC(C2CN2)=C(C)S1
|
Cc1nc(C2CN2)c(C)s1
| false
|
CC1CC(C)C(C2CC2)C1
|
c1nc(C2CN2)cs1
| 154.238
| 42.3317
| 1.40424
| 3
| 1
| 20
| 34.83
|
ClC1=CNC2=C1C(=C)CC2
|
C=C1CCc2[nH]cc(Cl)c21
| false
|
CC1CCC2CCC(C)C12
|
C=C1CCc2[nH]ccc21
| 153.612
| 43.1577
| 2.6275
| 0
| 1
| 18
| 15.79
|
CN1OC2CC2NNC1=S
|
CN1OC2CC2NNC1=S
| true
|
CC1CCC2CC2CC1C
|
S=C1NNC2CC2ON1
| 159.214
| 39.9104
| -0.6166
| 3
| 2
| 19
| 36.53
|
CN1C(=N)N=C(C)S1(=O)=O
|
CC1=NC(=N)N(C)S1(=O)=O
| false
|
CC1CC(C)C(C)(C)C1C
|
N=C1N=CS(=O)(=O)N1
| 161.186
| 37.5185
| -0.38523
| 3
| 1
| 17
| 73.59
|
OS(=O)(=O)CCC=CC#C
|
C#CC=CCCS(=O)(=O)O
| false
|
CCCCCCC(C)(C)C
| 160.194
| 39.0056
| 0.4537
| 2
| 1
| 18
| 54.37
|
|
N=C1SN2CC(C#N)C2=N1
|
N#CC1Cn2sc(=N)nc21
| false
|
CCC1CC2CC(C)CC12
|
N=c1nc2n(s1)CC2
| 152.182
| 34.3127
| 0.04485
| 5
| 1
| 14
| 65.46
|
CC1=CC(=N)C=CC(Cl)=C1
|
Cc1cc(Cl)ccc(=N)c1
| false
|
CC1CCC(C)CC(C)C1
|
N=c1cccccc1
| 153.612
| 42.0437
| 2.12789
| 1
| 1
| 18
| 23.85
|
ON=CC1CC2=CSC=C12
|
ON=CC1Cc2cscc21
| false
|
CCCC1CC2CCCC12
|
c1scc2c1CC2
| 153.206
| 41.0425
| 1.8478
| 3
| 1
| 17
| 32.59
|
C#CCCOC1=NSC=N1
|
C#CCCOc1ncsn1
| false
|
CCCCCC1CCCC1
|
c1ncsn1
| 154.194
| 38.854
| 0.9402
| 4
| 0
| 16
| 35.01
|
OC1CCOC2=NSC=C12
|
OC1CCOc2nscc21
| false
|
CC1CCCC2CCCC12
|
c1snc2c1CCCO2
| 157.194
| 37.1858
| 0.959
| 4
| 1
| 17
| 42.35
|
CN1NC=C(NC1=S)C#N
|
CN1NC=C(C#N)NC1=S
| false
|
CCC1CCC(C)C(C)C1
|
S=C1NC=CNN1
| 154.198
| 40.3284
| -0.32412
| 3
| 2
| 16
| 51.09
|
C=C1COS(=O)(=O)C1C#C
|
C#CC1C(=C)COS1(=O)=O
| false
|
CCC1C(C)CCC1(C)C
|
C=C1COS(=O)(=O)C1
| 158.178
| 36.6328
| -0.0956
| 3
| 0
| 16
| 43.37
|
CCN(CC)C1=CC=NS1
|
CCN(CC)c1ccns1
| false
|
CCC(CC)C1CCCC1
|
c1cnsc1
| 156.254
| 45.675
| 1.9893
| 3
| 0
| 22
| 16.13
|
CCN1C(=C)C(=N)NC1=S
|
C=C1C(=N)NC(=S)N1CC
| false
|
CCC1C(C)CC(C)C1C
|
C=C1NC(=S)NC1=N
| 155.226
| 44.9804
| 0.68737
| 2
| 2
| 19
| 39.12
|
O=CC1=NC2=C(S1)C=CN2
|
O=Cc1nc2[nH]ccc2s1
| false
|
CCC1CC2CCCC2C1
|
c1cc2scnc2[nH]1
| 152.178
| 39.3582
| 1.4369
| 3
| 1
| 14
| 45.75
|
O=S1(=O)OC=NNC11CC1
|
O=S1(=O)OC=NNC12CC2
| false
|
CC1(C)CCCCC12CC2
|
O=S1(=O)OC=NNC12CC2
| 162.17
| 33.5975
| -0.6306
| 5
| 1
| 16
| 67.76
|
NC1(CC1)C1=CSC(=O)S1
|
NC1(c2csc(=O)s2)CC1
| false
|
CC1CCC(C2(C)CC2)C1
|
O=c1scc(C2CC2)s1
| 173.262
| 43.5654
| 1.1176
| 4
| 1
| 17
| 43.09
|
O=S1(=O)NNCCC11CC1
|
O=S1(=O)NNCCC12CC2
| false
|
CC1(C)CCCCC12CC2
|
O=S1(=O)NNCCC12CC2
| 162.214
| 36.6402
| -0.6533
| 3
| 2
| 20
| 58.2
|
CC1=CC2=NSN=C2C1=C
|
C=C1C(C)=Cc2nsnc21
| false
|
CC1CC2CCCC2C1C
|
C=C1C=Cc2nsnc21
| 150.206
| 42.594
| 1.9682
| 3
| 0
| 16
| 25.78
|
CC1C2CCC(C2)S1(=O)=O
|
CC1C2CCC(C2)S1(=O)=O
| true
|
CC1C2CCC(C2)C1(C)C
|
O=S1(=O)CC2CCC1C2
| 160.238
| 39.5108
| 0.972
| 2
| 0
| 22
| 34.14
|
NC1=NSC(NCC#C)=C1
|
C#CCNc1cc(N)ns1
| false
|
CCCCC1CCC(C)C1
|
c1cnsc1
| 153.21
| 43.8491
| 0.7704
| 4
| 2
| 17
| 50.94
|
C=CC=CC1=CC(=O)SN1
|
C=CC=Cc1cc(=O)s[nH]1
| false
|
CCCCC1CCC(C)C1
|
O=c1cc[nH]s1
| 153.206
| 44.1707
| 1.6356
| 2
| 1
| 17
| 32.86
|
O1N=CC(=N1)C1=CC=NS1
|
c1cc(-c2cnon2)sn1
| false
|
C1CCC(C2CCCC2)C1
|
c1cc(-c2cnon2)sn1
| 153.166
| 35.406
| 1.1931
| 5
| 0
| 13
| 51.81
|
CCC1=NSC2=C1N=NO2
|
CCc1nsc2onnc12
| false
|
CCC1CCC2CCCC12
|
c1nsc2onnc12
| 155.182
| 36.854
| 1.2417
| 5
| 0
| 15
| 51.81
|
O=C1NSC2=C1CC1NC21
|
O=c1[nH]sc2c1CC1NC21
| false
|
CC1CCC2C1CC1CC12
|
O=c1[nH]sc2c1CC1NC21
| 154.194
| 38.3084
| 0.0054
| 3
| 2
| 16
| 54.8
|
NC1=CSN(C=C)C1=NO
|
C=Cn1scc(N)c1=NO
| false
|
CCC1CCC(C)C1CC
|
N=c1ccs[nH]1
| 157.198
| 40.4579
| 0.5222
| 5
| 2
| 17
| 63.54
|
CC1=C2SC=NC2=C(N)O1
|
Cc1oc(N)c2ncsc12
| false
|
CC1CC(C)C2CCCC12
|
c1nc2cocc2s1
| 154.194
| 41.0354
| 1.77992
| 4
| 1
| 16
| 52.05
|
CNC(=S)N(C)NCC=O
|
CNC(=S)N(C)NCC=O
| true
|
CCCCC(C)C(C)CC
| 161.23
| 43.4874
| -0.874
| 3
| 2
| 21
| 44.37
|
|
C#CC1C=CC2=CSN=C12
|
C#CC1C=Cc2csnc21
| false
|
CCC1CCC2CCCC12
|
C1=Cc2csnc2C1
| 147.202
| 42.722
| 1.8867
| 2
| 0
| 15
| 12.89
|
CC1=CC(C#N)=C(S1)C=O
|
Cc1cc(C#N)c(C=O)s1
| false
|
CCC1CC(C)CC1CC
|
c1ccsc1
| 151.19
| 39.1585
| 1.7407
| 3
| 0
| 15
| 40.86
|
C1C=CCN2SC=NC2=N1
|
C1=CCN2SC=NC2=NC1
| false
|
C1CCC2CCCC2CC1
|
C1=CCN2SC=NC2=NC1
| 153.21
| 44.231
| 0.9043
| 4
| 0
| 17
| 27.96
|
N#CC1CC1C1=CN=CS1
|
N#CC1CC1c1cncs1
| false
|
CCC1CC1C1CCCC1
|
c1ncc(C2CC2)s1
| 150.206
| 38.575
| 1.77018
| 3
| 0
| 16
| 36.68
|
ClC1=CN2SC=CN2C1=N
|
N=c1c(Cl)cn2sccn12
| false
|
CC1CC2CCCC2C1C
|
N=c1ccn2sccn12
| 173.628
| 39.5877
| 1.23317
| 4
| 1
| 14
| 32.67
|
CN=C1C=C(Cl)C=CC=N1
|
CN=c1cc(Cl)cccn1
| false
|
CCC1CCCCC(C)C1
|
N=c1cccccn1
| 154.6
| 40.734
| 1.2655
| 2
| 0
| 17
| 25.25
|
CC1=C(NCC#C)N=CS1
|
C#CCNc1ncsc1C
| false
|
CCCCC1CCCC1C
|
c1cscn1
| 152.222
| 44.1737
| 1.49662
| 3
| 1
| 18
| 24.92
|
COS(=O)(=O)N(C)N=CC
|
CC=NN(C)S(=O)(=O)OC
| false
|
CCCC(C)C(C)(C)CC
| 166.202
| 37.8578
| -0.1849
| 4
| 0
| 20
| 58.97
|
|
CC=CCNS(=O)(=O)CN
|
CC=CCNS(=O)(=O)CN
| true
|
CCCCCC(C)(C)CC
| 164.23
| 40.7909
| -0.6019
| 3
| 2
| 22
| 72.19
|
|
CNN1SC(=NC1=O)C#C
|
C#Cc1nc(=O)n(NC)s1
| false
|
CCC1CC(C)C(CC)C1
|
O=c1ncs[nH]1
| 155.182
| 39.5937
| -0.5406
| 5
| 1
| 15
| 46.92
|
CC1CCC2=C(O1)SN=C2
|
CC1CCc2cnsc2O1
| false
|
CC1CCC2CCCC2C1
|
c1nsc2c1CCCO2
| 155.222
| 40.525
| 1.8566
| 3
| 0
| 19
| 22.12
|
O=S1(=O)COC2OCCC12
|
O=S1(=O)COC2OCCC21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)COC2OCCC21
| 164.182
| 33.0168
| -0.4961
| 4
| 0
| 18
| 52.6
|
CCC1N=C(N)CS1(=O)=O
|
CCC1N=C(N)CS1(=O)=O
| true
|
CCC1CC(C)CC1(C)C
|
O=S1(=O)CC=NC1
| 162.214
| 39.4882
| -0.4919
| 4
| 1
| 20
| 72.52
|
CC1=NC2=C(CC3CC23)S1
|
Cc1nc2c(s1)CC1CC21
| false
|
CC1CC2CC3CC3C2C1
|
c1nc2c(s1)CC1CC21
| 151.234
| 41.403
| 2.11112
| 2
| 0
| 19
| 12.89
|
N=C1NSC(=N1)C(=O)C#C
|
C#CC(=O)c1nc(=N)[nH]s1
| false
|
CCC(C)C1CCC(C)C1
|
N=c1ncs[nH]1
| 153.166
| 35.4829
| -0.23343
| 4
| 2
| 13
| 69.6
|
CC1=C(CO)SN=C1C#C
|
C#Cc1nsc(CO)c1C
| false
|
CCC1CCC(CC)C1C
|
c1cnsc1
| 153.206
| 40.7088
| 0.92512
| 3
| 1
| 17
| 33.12
|
CC(C)N1SC=C(C)C1=N
|
Cc1csn(C(C)C)c1=N
| false
|
CC(C)C1CCC(C)C1C
|
N=c1ccs[nH]1
| 156.254
| 43.2857
| 1.91839
| 3
| 1
| 22
| 28.78
|
CN(C)S(=O)(=O)C=C(C)C
|
CC(C)=CS(=O)(=O)N(C)C
| false
|
CC(C)CC(C)(C)C(C)C
| 163.242
| 42.0378
| 0.8015
| 2
| 0
| 23
| 37.38
|
|
COC=CC1=CSN=C1C
|
COC=Cc1csnc1C
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 155.222
| 42.894
| 2.06862
| 3
| 0
| 19
| 22.12
|
O=S1(=O)OCC11CCC=C1
|
O=S1(=O)OCC12C=CCC2
| false
|
CC1(C)CCC12CCCC2
|
O=S1(=O)OCC12C=CCC2
| 160.194
| 35.9768
| 0.4352
| 3
| 0
| 18
| 43.37
|
OC1(CC1)S(=O)(=O)OC=C
|
C=COS(=O)(=O)C1(O)CC1
| false
|
CCCC(C)(C)C1(C)CC1
|
C1CC1
| 164.182
| 34.3856
| -0.0413
| 4
| 1
| 18
| 63.6
|
CN(N=C)C1CNS1(=O)=O
|
C=NN(C)C1CNS1(=O)=O
| false
|
CCC(C)C1CCC1(C)C
|
O=S1(=O)CCN1
| 163.202
| 38.0225
| -1.2071
| 4
| 1
| 19
| 61.77
|
COCS(=O)(=O)C1NC1C
|
COCS(=O)(=O)C1NC1C
| true
|
CCCC(C)(C)C1CC1C
|
C1CN1
| 165.214
| 37.1815
| -0.6771
| 4
| 1
| 21
| 65.31
|
CC=C1C(=C)CCS1(=O)=O
|
C=C1CCS(=O)(=O)C1=CC
| false
|
CCC1C(C)CCC1(C)C
|
C=C1CCS(=O)(=O)C1=C
| 158.222
| 41.3008
| 1.2649
| 2
| 0
| 20
| 34.14
|
N=C1NC2=C(S1)C1CC2C1
|
N=c1[nH]c2c(s1)C1CC2C1
| false
|
CC1CC2C3CC(C3)C2C1
|
N=c1[nH]c2c(s1)C1CC2C1
| 152.222
| 39.2404
| 1.53027
| 2
| 2
| 18
| 39.64
|
CC(C)OC1=C(Cl)C=NN1
|
CC(C)Oc1[nH]ncc1Cl
| false
|
CC(C)CC1CCCC1C
|
c1cn[nH]c1
| 160.604
| 39.3617
| 1.8503
| 2
| 1
| 19
| 37.91
|
CC1N=C(CN)NS1(=O)=O
|
CC1N=C(CN)NS1(=O)=O
| true
|
CCC1CC(C)C(C)(C)C1
|
O=S1(=O)CN=CN1
| 163.202
| 38.0069
| -1.3774
| 4
| 2
| 19
| 84.55
|
CC=CC1CCS(=O)(=O)N1
|
CC=CC1CCS(=O)(=O)N1
| true
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)CCCN1
| 161.226
| 40.1415
| 0.2542
| 2
| 1
| 21
| 46.17
|
NN1C2CC(C=C2)S1(=O)=O
|
NN1C2C=CC(C2)S1(=O)=O
| false
|
CC1C2CCC(C2)C1(C)C
|
O=S1(=O)NC2C=CC1C2
| 160.198
| 36.2792
| -0.7974
| 3
| 1
| 18
| 63.4
|
CCCNC(=S)NN(C)C
|
CCCNC(=S)NN(C)C
| true
|
CCCCC(C)CC(C)C
| 161.274
| 47.7144
| 0.3371
| 2
| 2
| 25
| 27.3
|
|
CNC1=NC=C(S1)C1CC1
|
CNc1ncc(C2CC2)s1
| false
|
CCC1CCC(C2CC2)C1
|
c1ncc(C2CC2)s1
| 154.238
| 43.6357
| 2.0622
| 3
| 1
| 20
| 24.92
|
O=CC=CC1CNS1(=O)=O
|
O=CC=CC1CNS1(=O)=O
| true
|
CCCCC1CCC1(C)C
|
O=S1(=O)CCN1
| 161.182
| 35.9145
| -0.9569
| 3
| 1
| 17
| 63.24
|
CC1CC1N(C)S(N)(=O)=O
|
CC1CC1N(C)S(N)(=O)=O
| true
|
CC1CC1C(C)C(C)(C)C
|
C1CC1
| 164.23
| 38.4392
| -0.4699
| 2
| 1
| 22
| 63.4
|
CC1ONC(=S)N(N)C1=C
|
C=C1C(C)ONC(=S)N1N
| false
|
CC1CCC(C)C(C)C1C
|
C=C1CONC(=S)N1
| 159.214
| 41.4471
| -0.116
| 3
| 2
| 19
| 50.52
|
CC(=O)C1=CC(N)=C(O)S1
|
CC(=O)c1cc(N)c(O)s1
| false
|
CC(C)C1CC(C)C(C)C1
|
c1ccsc1
| 157.194
| 40.4007
| 1.2385
| 4
| 2
| 17
| 63.32
|
NCCC(N)C1=CC=CS1
|
NCCC(N)c1cccs1
| false
|
CCCC(C)C1CCCC1
|
c1ccsc1
| 156.254
| 44.9188
| 1.0967
| 3
| 2
| 22
| 52.04
|
CN1CC1C1=CNC(=O)S1
|
CN1CC1c1c[nH]c(=O)s1
| false
|
CC1CCC(C2CC2C)C1
|
O=c1[nH]cc(C2CN2)s1
| 156.21
| 40.3107
| 0.4229
| 3
| 1
| 18
| 35.87
|
CC1N(CC=C)CS1(=O)=O
|
C=CCN1CS(=O)(=O)C1C
| false
|
CCCC1CC(C)(C)C1C
|
O=S1(=O)CNC1
| 161.226
| 40.1518
| 0.2063
| 3
| 0
| 21
| 37.38
|
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