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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
C=C1C=NC(=O)NS1(=O)=O
|
C=C1C=NC(=O)NS1(=O)=O
| true
|
CC1CCC(C)C(C)(C)C1
|
C=C1C=NC(=O)NS1(=O)=O
| 160.154
| 35.0835
| -0.3761
| 3
| 1
| 14
| 75.6
|
CCC(=C)NS(=O)(=O)CC
|
C=C(CC)NS(=O)(=O)CC
| false
|
CCC(C)CC(C)(C)CC
| 163.242
| 42.0275
| 0.8494
| 2
| 1
| 23
| 46.17
|
|
NC(C=C)C1=C(N)SC=N1
|
C=CC(N)c1ncsc1N
| false
|
CCC(C)C1CCCC1C
|
c1cscn1
| 155.226
| 43.6518
| 0.9111
| 4
| 2
| 19
| 64.93
|
CC(=NO)C1=CSC(=N)N1
|
CC(=NO)c1csc(=N)[nH]1
| false
|
CCC(C)C1CCC(C)C1
|
N=c1[nH]ccs1
| 157.198
| 38.5219
| 0.75387
| 4
| 3
| 17
| 72.23
|
CC1CC2=C(N)SC(O)=C12
|
CC1Cc2c(N)sc(O)c21
| false
|
CC1CC(C)C2C(C)CC12
|
c1scc2c1CC2
| 155.222
| 42.5152
| 1.6955
| 3
| 2
| 19
| 46.25
|
C#CC1=NC2=NCCN2S1
|
C#CC1=NC2=NCCN2S1
| true
|
CCC1CC2CCCC2C1
|
C1=NC2=NCCN2S1
| 151.194
| 42.867
| 0.3515
| 4
| 0
| 15
| 27.96
|
CN=C1NC2=C(CNC2)S1
|
CN=c1[nH]c2c(s1)CNC2
| false
|
CCC1CC2CCCC2C1
|
N=c1[nH]c2c(s1)CNC2
| 155.226
| 40.7004
| 0.2099
| 3
| 2
| 19
| 40.18
|
CCC=C1CNC(=S)NC1
|
CCC=C1CNC(=S)NC1
| true
|
CCCC1CCC(C)CC1
|
C=C1CNC(=S)NC1
| 156.254
| 46.9774
| 0.8005
| 1
| 2
| 22
| 24.06
|
CC1=CC(Cl)=CC(=O)C=C1
|
Cc1ccc(=O)cc(Cl)c1
| false
|
CC1CCC(C)CC(C)C1
|
O=c1cccccc1
| 154.596
| 42.459
| 2.00862
| 1
| 0
| 17
| 17.07
|
CN1CC=CCN(N)C1=S
|
CN1CC=CCN(N)C1=S
| true
|
CC1CCCCC(C)C1C
|
S=C1NCC=CCN1
| 157.242
| 45.2614
| -0.0514
| 2
| 1
| 21
| 32.5
|
CNC(=S)N(C)CC=CC
|
CC=CCN(C)C(=S)NC
| false
|
CCCCC(C)C(C)CC
| 158.27
| 49.1017
| 0.9986
| 1
| 1
| 24
| 15.27
|
|
CN1CCS(=O)(=O)C11CC1
|
CN1CCS(=O)(=O)C12CC2
| false
|
CC1CCC(C)(C)C12CC2
|
O=S1(=O)CCNC12CC2
| 161.226
| 38.3818
| -0.1633
| 3
| 0
| 21
| 37.38
|
NC1=C(CC2CO2)SC=N1
|
Nc1ncsc1CC1CO1
| false
|
CC1CCCC1CC1CC1
|
c1ncc(CC2CO2)s1
| 156.21
| 39.9704
| 0.6666
| 4
| 1
| 18
| 51.44
|
CC1C(N)C1NC(=S)NO
|
CC1C(N)C1NC(=S)NO
| true
|
CCC(C)CC1C(C)C1C
|
C1CC1
| 161.23
| 41.5833
| -0.8147
| 3
| 4
| 21
| 70.31
|
OCCCOS(=O)(=O)C#C
|
C#CS(=O)(=O)OCCCO
| false
|
CCCCCC(C)(C)CC
| 164.182
| 35.4076
| -0.6941
| 4
| 1
| 18
| 63.6
|
|
CCC1=C(Cl)C(SN1)=NC
|
CCc1[nH]sc(=NC)c1Cl
| false
|
CCC1CCC(CC)C1C
|
N=c1cc[nH]s1
| 176.672
| 44.5447
| 1.8225
| 2
| 1
| 19
| 28.15
|
OCC1=C(C#C)C(O)=CS1
|
C#Cc1c(O)csc1CO
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 154.19
| 39.8416
| 0.9273
| 3
| 2
| 16
| 40.46
|
CC1=CC=C(Cl)C(C)=C1Cl
|
Cc1ccc(Cl)c(C)c1Cl
| false
|
CC1CCC(C)C(C)C1C
|
c1ccccc1
| 175.058
| 45.936
| 3.61024
| 0
| 0
| 18
| 0
|
COS(=O)(=O)C(C)C1CC1
|
COS(=O)(=O)C(C)C1CC1
| true
|
CCC(C)(C)C(C)C1CC1
|
C1CC1
| 164.226
| 38.1148
| 0.7611
| 3
| 0
| 22
| 43.37
|
CCC(C)C1=CSC(N)=N1
|
CCC(C)c1csc(N)n1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 156.254
| 45.2324
| 2.2388
| 3
| 1
| 22
| 38.91
|
O=CCNCS(=O)(=O)C#C
|
C#CS(=O)(=O)CNCC=O
| false
|
CCCCCC(C)(C)CC
| 161.182
| 36.6865
| -1.2621
| 4
| 1
| 17
| 63.24
|
|
CC(NCC=C)S(N)(=O)=O
|
C=CCNC(C)S(N)(=O)=O
| false
|
CCCCC(C)C(C)(C)C
| 164.23
| 40.7689
| -0.6035
| 3
| 2
| 22
| 72.19
|
|
CCCN(C)C(=S)N(C)N
|
CCCN(C)C(=S)N(C)N
| true
|
CCCC(C)C(C)C(C)C
| 161.274
| 47.4694
| 0.4186
| 2
| 1
| 25
| 32.5
|
|
COC(C)C1=CNC(=O)S1
|
COC(C)c1c[nH]c(=O)s1
| false
|
CCC(C)C1CCC(C)C1
|
O=c1[nH]ccs1
| 159.21
| 40.3637
| 1.1438
| 3
| 1
| 19
| 42.09
|
NS(=O)(=O)C=NNCC#C
|
C#CCNN=CS(N)(=O)=O
| false
|
CCCCCCC(C)(C)C
| 161.186
| 38.4349
| -1.559
| 4
| 2
| 17
| 84.55
|
|
CC=C(C)C1CS(=O)(=O)O1
|
CC=C(C)C1CS(=O)(=O)O1
| true
|
CCC(C)C1CC(C)(C)C1
|
O=S1(=O)CCO1
| 162.21
| 38.0908
| 0.6812
| 3
| 0
| 20
| 43.37
|
CC(C)C(N)C1=NSC=C1
|
CC(C)C(N)c1ccsn1
| false
|
CC(C)C(C)C1CCCC1
|
c1cnsc1
| 156.254
| 43.8804
| 1.7989
| 3
| 1
| 22
| 38.91
|
CC1=CCNNC(=S)NC1
|
CC1=CCNNC(=S)NC1
| true
|
CC1CCCCC(C)CC1
|
S=C1NCC=CCNN1
| 157.242
| 45.4961
| -0.085
| 2
| 3
| 21
| 36.09
|
OCC(=C)C1CS(=O)(=O)O1
|
C=C(CO)C1CS(=O)(=O)O1
| false
|
CCC(C)C1CC(C)(C)C1
|
O=S1(=O)CCO1
| 164.182
| 34.8856
| -0.7365
| 4
| 1
| 18
| 63.6
|
CC(=C)OS(=O)(=O)C=CN
|
C=C(C)OS(=O)(=O)C=CN
| false
|
CCCC(C)(C)CC(C)C
| 163.198
| 38.1462
| 0.2963
| 4
| 1
| 19
| 69.39
|
|
OCC1CNC(=S)N1N=C
|
C=NN1C(=S)NCC1CO
| false
|
CCC1CCC(C)C1CC
|
S=C1NCCN1
| 159.214
| 42.8625
| -0.847
| 3
| 2
| 19
| 47.86
|
CC=C(C)S(=O)(=O)C(N)=O
|
CC=C(C)S(=O)(=O)C(N)=O
| true
|
CCC(C)C(C)(C)C(C)C
| 163.198
| 37.9342
| 0.4036
| 3
| 1
| 19
| 77.23
|
|
COC1C(C)N(C)S1(=O)=O
|
COC1C(C)N(C)S1(=O)=O
| true
|
CCC1C(C)C(C)C1(C)C
|
O=S1(=O)CCN1
| 165.214
| 36.9418
| -0.3774
| 3
| 0
| 21
| 46.61
|
C#CC(C#C)C1=CN=NS1
|
C#CC(C#C)c1cnns1
| false
|
CCC(CC)C1CCCC1
|
c1csnn1
| 148.19
| 40.316
| 0.8881
| 3
| 0
| 14
| 25.78
|
S=C1NCC(C=CN1)C#C
|
C#CC1C=CNC(=S)NC1
| false
|
CCC1CCCC(C)CC1
|
S=C1NC=CCCN1
| 152.222
| 45.1994
| 0.2272
| 1
| 2
| 18
| 24.06
|
S=C1NC2CC=CC(C2)N1
|
S=C1NC2C=CCC(C2)N1
| false
|
CC1CC2CCCC(C1)C2
|
S=C1NC2C=CCC(C2)N1
| 154.238
| 44.8194
| 0.5513
| 1
| 2
| 20
| 24.06
|
COC1=CC(SN1)=NN=C
|
C=NN=c1cc(OC)[nH]s1
| false
|
CCCC1CCC(CC)C1
|
N=c1cc[nH]s1
| 157.198
| 40.3337
| 0.6011
| 4
| 1
| 17
| 49.74
|
CC1CNC2=NSC(N)=C12
|
CC1CNc2nsc(N)c21
| false
|
CC1CCC2CCC(C)C12
|
c1snc2c1CCN2
| 155.226
| 43.4311
| 1.2543
| 4
| 2
| 19
| 50.94
|
NN1C(=O)SC2=C1CC=C2
|
Nn1c2c(sc1=O)C=CC2
| false
|
CC1CC2CCCC2C1C
|
O=c1[nH]c2c(s1)C=CC2
| 154.194
| 41.4674
| 0.1929
| 4
| 1
| 16
| 48.02
|
CS(=O)(=O)OC1=CCNC1
|
CS(=O)(=O)OC1=CCNC1
| true
|
CC(C)(C)CC1CCCC1
|
C1=CCNC1
| 163.198
| 36.8815
| -0.5503
| 4
| 1
| 19
| 55.4
|
CCC1=CC(O)=C(CO)S1
|
CCc1cc(O)c(CO)s1
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 158.222
| 41.2846
| 1.5084
| 3
| 2
| 20
| 40.46
|
COC1=C(Cl)C(C)=CN1N
|
COc1c(Cl)c(C)cn1N
| false
|
CCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 160.604
| 40.8814
| 1.17232
| 3
| 1
| 19
| 40.18
|
ONC(=S)N1C2CC1CC2
|
ONC(=S)N1C2CCC1C2
| false
|
CCC(C)C1C2CCC1C2
|
C1CC2CC1N2
| 158.226
| 40.7862
| 0.4868
| 2
| 2
| 20
| 35.5
|
O=C1SN(CC2CC2)C=C1
|
O=c1ccn(CC2CC2)s1
| false
|
CC1CCC(CC2CC2)C1
|
O=c1ccn(CC2CC2)s1
| 155.222
| 41.303
| 1.3198
| 3
| 0
| 19
| 22
|
CC(CN)OC1=CC=CS1
|
CC(CN)Oc1cccs1
| false
|
CCC(C)CC1CCCC1
|
c1ccsc1
| 157.238
| 43.4634
| 1.4741
| 3
| 1
| 21
| 35.25
|
O=S1(=O)CC=CCC2CC12
|
O=S1(=O)CC=CCC2CC21
| false
|
CC1(C)CCCCC2CC21
|
O=S1(=O)CC=CCC2CC21
| 158.222
| 39.4388
| 0.7496
| 2
| 0
| 20
| 34.14
|
CC1CNCC2=C1C=CS2
|
CC1CNCc2sccc21
| false
|
CC1CCCC2CCCC12
|
c1cc2c(s1)CNCC2
| 153.25
| 44.4407
| 1.9548
| 2
| 1
| 21
| 12.03
|
C=C1NS(=O)(=O)NC2CC12
|
C=C1NS(=O)(=O)NC2CC12
| true
|
CC1CC(C)(C)CC2CC12
|
C=C1NS(=O)(=O)NC2CC12
| 160.198
| 36.2262
| -0.6738
| 2
| 2
| 18
| 58.2
|
CC12CC(C(=O)O1)S2(=O)=O
|
CC12CC(C(=O)O1)S2(=O)=O
| true
|
CC1CC2(C)CC1C2(C)C
|
O=C1OC2CC1S2(=O)=O
| 162.166
| 31.8218
| -0.5535
| 4
| 0
| 16
| 60.44
|
CC1=NC2=C(NC=C2N)S1
|
Cc1nc2c(N)c[nH]c2s1
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2ncsc2[nH]1
| 153.21
| 43.1201
| 1.51502
| 3
| 2
| 17
| 54.7
|
CC=CC1NC(=S)NC=C1
|
CC=CC1C=CNC(=S)N1
| false
|
CCCC1CCCC(C)C1
|
S=C1NC=CCN1
| 154.238
| 46.6114
| 0.9225
| 1
| 2
| 20
| 24.06
|
C=CC1C2CCC1S2(=O)=O
|
C=CC1C2CCC1S2(=O)=O
| true
|
CCC1C2CCC1C2(C)C
|
O=S1(=O)C2CCC1C2
| 158.222
| 39.4168
| 0.748
| 2
| 0
| 20
| 34.14
|
NC1=CS(=O)(=O)NC1CO
|
NC1=CS(=O)(=O)NC1CO
| true
|
CCC1CC(C)(C)CC1C
|
O=S1(=O)C=CCN1
| 164.186
| 35.1997
| -1.9196
| 4
| 3
| 18
| 92.42
|
CCC(=CN)S(=O)(=O)NN
|
CCC(=CN)S(=O)(=O)NN
| true
|
CCC(CC)C(C)(C)CC
| 165.218
| 38.8043
| -1.0104
| 4
| 3
| 21
| 98.21
|
|
CC1=CCN2C=C(Cl)C=C12
|
CC1=CCn2cc(Cl)cc21
| false
|
CC1CC2CCC(C)C2C1
|
C1=Cc2cccn2C1
| 153.612
| 43.093
| 2.5584
| 1
| 0
| 18
| 4.93
|
O=C(N1CC1)C1=CSC=N1
|
O=C(c1cscn1)N1CC1
| false
|
CC(C1CCCC1)C1CC1
|
O=C(c1cscn1)N1CC1
| 154.194
| 38.0175
| 0.5989
| 3
| 0
| 16
| 32.97
|
OC1=CC=C(S1)C=CC#C
|
C#CC=Cc1ccc(O)s1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 150.202
| 43.8508
| 2.1001
| 2
| 1
| 16
| 20.23
|
CN(CC1CC1)S(N)(=O)=O
|
CN(CC1CC1)S(N)(=O)=O
| true
|
CC(CC1CC1)C(C)(C)C
|
C1CC1
| 164.23
| 38.4612
| -0.4683
| 2
| 1
| 22
| 63.4
|
NCC#CC1=C(O)C=CS1
|
NCC#Cc1sccc1O
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 153.206
| 41.9162
| 0.7639
| 3
| 2
| 17
| 46.25
|
CC1=NSC=C1NCCO
|
Cc1nscc1NCCO
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 158.226
| 42.4265
| 0.85572
| 4
| 2
| 20
| 45.15
|
CCNC=CS(=O)(=O)NO
|
CCNC=CS(=O)(=O)NO
| true
|
CCCCCC(C)(C)CC
| 166.202
| 36.6587
| -0.6243
| 4
| 3
| 20
| 78.43
|
|
NC(=O)NC1CCS1(=O)=O
|
NC(=O)NC1CCS1(=O)=O
| true
|
CC(C)CC1CCC1(C)C
|
O=S1(=O)CCC1
| 164.186
| 34.9109
| -1.2007
| 3
| 2
| 18
| 89.26
|
ClC1=C(COC=C)NC=C1
|
C=COCc1[nH]ccc1Cl
| false
|
CCCCC1CCCC1C
|
c1cc[nH]c1
| 157.6
| 40.7887
| 2.3282
| 1
| 1
| 18
| 25.02
|
CC(C)(CS(O)(=O)=O)C=O
|
CC(C)(C=O)CS(=O)(=O)O
| false
|
CCC(C)(C)CC(C)(C)C
| 166.198
| 36.2606
| 0.0993
| 3
| 1
| 20
| 71.44
|
|
CC=COCC1=NC=NS1
|
CC=COCc1ncns1
| false
|
CCCCCC1CCCC1
|
c1ncsn1
| 156.21
| 39.512
| 1.5883
| 4
| 0
| 18
| 35.01
|
CS(=O)(=O)OC1=NN=CC1
|
CS(=O)(=O)OC1=NN=CC1
| true
|
CC(C)(C)CC1CCCC1
|
C1=NN=CC1
| 162.17
| 36.4728
| -0.2494
| 5
| 0
| 16
| 68.09
|
CC(=NO)C1=CC(C)=NS1
|
CC(=NO)c1cc(C)ns1
| false
|
CCC(C)C1CCC(C)C1
|
c1cnsc1
| 156.21
| 40.8485
| 1.64972
| 4
| 1
| 18
| 45.48
|
CN1SC=C2CCCN=C12
|
CN1SC=C2CCCN=C21
| false
|
CC1CCC2CCCCC12
|
C1=C2CCCN=C2NS1
| 154.238
| 44.973
| 1.6562
| 3
| 0
| 20
| 15.6
|
NC(=O)C1NC2=CSC=C12
|
NC(=O)C1Nc2cscc21
| false
|
CC(C)C1CC2CCCC21
|
c1scc2c1CN2
| 154.194
| 39.8771
| 0.7
| 3
| 2
| 16
| 55.12
|
CC1N2NS(=O)(=O)CC12C
|
CC1N2NS(=O)(=O)CC12C
| true
|
CC1C2CC(C)(C)CC12C
|
O=S1(=O)CC2CN2N1
| 162.214
| 36.6285
| -0.7028
| 3
| 1
| 20
| 49.18
|
O=S1(=O)OCC1C=CC#N
|
N#CC=CC1COS1(=O)=O
| false
|
CCCCC1CCC1(C)C
|
O=S1(=O)CCO1
| 159.166
| 33.4128
| -0.20522
| 4
| 0
| 15
| 67.16
|
NC1=CC2=C(S1)C=CCC2
|
Nc1cc2c(s1)C=CCC2
| false
|
CC1CC2CCCCC2C1
|
C1=Cc2sccc2CC1
| 151.234
| 46.0864
| 2.2897
| 2
| 1
| 19
| 26.02
|
CCC1=CC(Cl)=C(NC)O1
|
CCc1cc(Cl)c(NC)o1
| false
|
CCC1CC(C)C(CC)C1
|
c1ccoc1
| 159.616
| 42.6427
| 2.5371
| 2
| 1
| 20
| 25.17
|
OC1=CC2=NC3CC3N2S1
|
OC1=CC2=NC3CC3N2S1
| true
|
CC1CC2CC3CC3C2C1
|
C1=CC2=NC3CC3N2S1
| 154.194
| 39.7698
| 0.9026
| 4
| 1
| 16
| 35.83
|
C1C2NC2CC2=C1SN=C2
|
c1nsc2c1CC1NC1C2
| false
|
C1CC2CC3CC3CC2C1
|
c1nsc2c1CC1NC1C2
| 152.222
| 40.2337
| 0.5821
| 3
| 1
| 18
| 34.83
|
NN1CCC2CN2S1(=O)=O
|
NN1CCC2CN2S1(=O)=O
| true
|
CC1CCC2CC2C1(C)C
|
O=S1(=O)NCCC2CN21
| 163.202
| 34.9242
| -1.5052
| 3
| 1
| 19
| 66.41
|
CS(=O)(=O)COC=CC#C
|
C#CC=COCS(C)(=O)=O
| false
|
CCCCCCC(C)(C)C
| 160.194
| 38.7688
| 0.152
| 3
| 0
| 18
| 43.37
|
|
O=S1(=O)C=CNC11COC1
|
O=S1(=O)C=CNC12COC2
| false
|
CC1(C)CCCC12CCC2
|
O=S1(=O)C=CNC12COC2
| 161.182
| 34.7455
| -0.7979
| 4
| 1
| 17
| 55.4
|
C#CCC1=C2NCC2=CS1
|
C#CCc1scc2c1NC2
| false
|
CCCC1CCC2CCC12
|
c1scc2c1CN2
| 149.218
| 44.1827
| 1.8493
| 2
| 1
| 17
| 12.03
|
CC1=C(O)C2=C(O1)SN=C2
|
Cc1oc2sncc2c1O
| false
|
CC1CC2CCCC2C1C
|
c1cc2cnsc2o1
| 155.178
| 38.2878
| 1.90332
| 4
| 1
| 15
| 46.26
|
S=C1NCC2CCN=CN12
|
S=C1NCC2CCN=CN12
| true
|
CC1CCC2CCCCC12
|
S=C1NCC2CCN=CN12
| 155.226
| 44.2037
| -0.0229
| 2
| 1
| 19
| 27.63
|
CC1COC1(C)S(N)(=O)=O
|
CC1COC1(C)S(N)(=O)=O
| true
|
CC1CCC1(C)C(C)(C)C
|
C1COC1
| 165.214
| 36.6282
| -0.3426
| 3
| 1
| 21
| 69.39
|
NC1COCC2=C1SN=C2
|
NC1COCc2cnsc21
| false
|
CC1CCCC2CCCC12
|
c1nsc2c1COCC2
| 156.21
| 38.6984
| 0.6731
| 4
| 1
| 18
| 48.14
|
CC1=CC2=C(OC(C)=N2)S1
|
Cc1nc2cc(C)sc2o1
| false
|
CC1CC2CC(C)CC2C1
|
c1nc2ccsc2o1
| 153.206
| 41.36
| 2.50614
| 3
| 0
| 17
| 26.03
|
O=S1(=O)CC=CC2CC2O1
|
O=S1(=O)CC=CC2CC2O1
| true
|
CC1(C)CCCC2CC2C1
|
O=S1(=O)CC=CC2CC2O1
| 160.194
| 35.9068
| 0.2911
| 3
| 0
| 18
| 43.37
|
CN1CC=CS(=O)(=O)C=N1
|
CN1CC=CS(=O)(=O)C=N1
| true
|
CC1CCCC(C)(C)CC1
|
O=S1(=O)C=CCNN=C1
| 160.198
| 39.1818
| -0.1964
| 4
| 0
| 18
| 49.74
|
CC12CC(O)C(N1)S2(=O)=O
|
CC12CC(O)C(N1)S2(=O)=O
| true
|
CC1CC2(C)CC1C2(C)C
|
O=S1(=O)C2CCC1N2
| 163.198
| 34.8723
| -1.1887
| 4
| 2
| 19
| 66.4
|
OC1=C2OCCN2C=C1Cl
|
Oc1c(Cl)cn2c1OCC2
| false
|
CC1CC2CCCC2C1C
|
c1cc2n(c1)CCO2
| 159.572
| 36.6018
| 1.2395
| 3
| 1
| 16
| 34.39
|
CCCC1=NSN(C)C1=O
|
CCCc1nsn(C)c1=O
| false
|
CCCC1CCC(C)C1C
|
O=c1cns[nH]1
| 158.226
| 41.35
| 0.7943
| 4
| 0
| 20
| 34.89
|
CC(=C)C1CS(=O)(=O)NO1
|
C=C(C)C1CS(=O)(=O)NO1
| false
|
CC(C)C1CCC(C)(C)C1
|
O=S1(=O)CCON1
| 163.198
| 36.6095
| -0.2043
| 3
| 1
| 19
| 55.4
|
O=C1SN=C2NC3CC3N12
|
O=c1snc2n1C1CC1N2
| false
|
CC1CCC2CC3CC3C12
|
O=c1snc2n1C1CC1N2
| 155.182
| 37.4387
| 0.0437
| 5
| 1
| 15
| 46.92
|
CNS(=O)(=O)NCC(C)=C
|
C=C(C)CNS(=O)(=O)NC
| false
|
CCC(C)(C)CCC(C)C
| 164.23
| 40.7962
| -0.3837
| 2
| 2
| 22
| 58.2
|
|
CC(=C)S(=O)(=O)C1CC1O
|
C=C(C)S(=O)(=O)C1CC1O
| false
|
CC1CC1C(C)(C)C(C)C
|
C1CC1
| 162.21
| 38.1456
| 0.068
| 3
| 1
| 20
| 54.37
|
CN1CCN(C=O)S1(=O)=O
|
CN1CCN(C=O)S1(=O)=O
| true
|
CCC1CCC(C)C1(C)C
|
O=S1(=O)NCCN1
| 164.186
| 34.3198
| -1.365
| 3
| 0
| 18
| 57.69
|
COC(C)C1=CSN=C1C
|
COC(C)c1csnc1C
| false
|
CCC(C)C1CCCC1C
|
c1cnsc1
| 157.238
| 42.275
| 2.15892
| 3
| 0
| 21
| 22.12
|
NC1=C(CC=C)SC=C1O
|
C=CCc1scc(O)c1N
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 155.222
| 44.2972
| 1.7644
| 3
| 2
| 19
| 46.25
|
CC(=C)C1=CSC(C)=C1O
|
C=C(C)c1csc(C)c1O
| false
|
CC(C)C1CCC(C)C1C
|
c1ccsc1
| 154.234
| 45.4288
| 2.79522
| 2
| 1
| 20
| 20.23
|
CCS(=O)(=O)C1=COC=C1
|
CCS(=O)(=O)c1ccoc1
| false
|
CCC(C)(C)C1CCCC1
|
c1ccoc1
| 160.194
| 36.4348
| 1.0732
| 3
| 0
| 18
| 47.28
|
C=C1CCNC2=CSN=C12
|
C=C1CCNc2csnc21
| false
|
CC1CCCC2CCCC12
|
C=C1CCNc2csnc21
| 152.222
| 44.2547
| 1.9719
| 3
| 1
| 18
| 24.92
|
C=CC1CS(=O)(=O)C=CN1
|
C=CC1CS(=O)(=O)C=CN1
| true
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)C=CNCC1
| 159.21
| 40.0475
| 0.0302
| 3
| 1
| 19
| 46.17
|
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