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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
O=S1(=O)CN2CC(C2)ON1
|
O=S1(=O)CN2CC(C2)ON1
| true
|
CC1(C)CCC2CC(C2)C1
|
O=S1(=O)CN2CC(C2)ON1
| 164.186
| 33.3685
| -1.5073
| 4
| 1
| 18
| 58.64
|
CN1CC(O)C2CN2C1=S
|
CN1CC(O)C2CN2C1=S
| true
|
CC1CC(C)C2CC2C1C
|
S=C1NCCC2CN12
| 158.226
| 41.7288
| -0.7382
| 2
| 1
| 20
| 26.48
|
CCS(=O)(=O)NCCC=O
|
CCS(=O)(=O)NCCC=O
| true
|
CCCCCC(C)(C)CC
| 165.214
| 38.1445
| -0.4853
| 3
| 1
| 21
| 63.24
|
|
CC(=C)COCS(C)(=O)=O
|
C=C(C)COCS(C)(=O)=O
| false
|
CC(C)CCCC(C)(C)C
| 164.226
| 40.4768
| 0.5812
| 3
| 0
| 22
| 43.37
|
|
NC1CC2=C(SN=N2)C1=C
|
C=C1c2snnc2CC1N
| false
|
CC1CC2CCCC2C1C
|
C=C1CCc2nnsc21
| 153.21
| 40.6224
| 0.4347
| 4
| 1
| 17
| 51.8
|
CC1=NN=C(S1)C(C)(C)O
|
Cc1nnc(C(C)(C)O)s1
| false
|
CC1CCC(C(C)(C)C)C1
|
c1nncs1
| 158.226
| 39.8908
| 1.07392
| 4
| 1
| 20
| 46.01
|
CC1CC(C1)S(=O)(=O)C#C
|
C#CS(=O)(=O)C1CC(C)C1
| false
|
CCC(C)(C)C1CC(C)C1
|
C1CCC1
| 158.222
| 39.9388
| 0.7904
| 2
| 0
| 20
| 34.14
|
CC(=O)C=CCS(N)(=O)=O
|
CC(=O)C=CCS(N)(=O)=O
| true
|
CC(C)CCCC(C)(C)C
| 163.198
| 37.7952
| -0.5799
| 3
| 1
| 19
| 77.23
|
|
NCC1=NSC2=C1OCC2
|
NCc1nsc2c1OCC2
| false
|
CCC1CCC2CCCC12
|
c1nsc2c1OCC2
| 156.21
| 39.2044
| 0.5367
| 4
| 1
| 18
| 48.14
|
CC1=C(NC(=O)S1)C1CN1
|
Cc1sc(=O)[nH]c1C1CN1
| false
|
CC1CC(C)C(C2CC2)C1
|
O=c1[nH]c(C2CN2)cs1
| 156.21
| 40.4204
| 0.38912
| 3
| 2
| 18
| 54.8
|
CNC(CN)C1=CSN=C1
|
CNC(CN)c1cnsc1
| false
|
CCC(CC)C1CCCC1
|
c1cnsc1
| 157.242
| 42.9691
| 0.3623
| 4
| 2
| 21
| 50.94
|
CC1=CN=NC2=C1C=CS2
|
Cc1cnnc2sccc12
| false
|
CC1CCCC2CCCC12
|
c1cc2ccsc2nn1
| 150.206
| 42.152
| 1.99972
| 3
| 0
| 16
| 25.78
|
O=S1(=O)CC=C(O1)C1CC1
|
O=S1(=O)CC=C(C2CC2)O1
| false
|
CC1(C)CCC(C2CC2)C1
|
O=S1(=O)CC=C(C2CC2)O1
| 160.194
| 35.6788
| 0.6403
| 3
| 0
| 18
| 43.37
|
CNNC(=O)C1=CN=CS1
|
CNNC(=O)c1cncs1
| false
|
CCCC(C)C1CCCC1
|
c1cscn1
| 157.198
| 38.6399
| 0.0073
| 4
| 2
| 17
| 54.02
|
CC#CS(=O)(=O)CCC#C
|
C#CCCS(=O)(=O)C#CC
| false
|
CCCCC(C)(C)CCC
| 156.206
| 40.6868
| 0.4053
| 2
| 0
| 18
| 34.14
|
|
ON=C1SC=C2CC=CN12
|
ON=c1scc2n1C=CC2
| false
|
CCC1CCC2CCCC12
|
N=c1scc2n1C=CC2
| 154.194
| 38.6925
| 0.8663
| 4
| 1
| 16
| 37.52
|
NC(=CC=O)C1=CN=CS1
|
NC(=CC=O)c1cncs1
| false
|
CCCC(C)C1CCCC1
|
c1cscn1
| 154.194
| 40.3424
| 0.6416
| 4
| 1
| 16
| 55.98
|
CCC1=C(NC)NC(=O)S1
|
CCc1sc(=O)[nH]c1NC
| false
|
CCC1CC(C)CC1CC
|
O=c1[nH]ccs1
| 158.226
| 43.8644
| 1.0405
| 3
| 2
| 20
| 44.89
|
CC(C(N)=O)C1=CN=CS1
|
CC(C(N)=O)c1cncs1
| false
|
CC(C)C(C)C1CCCC1
|
c1cscn1
| 156.21
| 39.7234
| 0.7319
| 3
| 1
| 18
| 55.98
|
O=C1NC2=C(CN3CC23)S1
|
O=c1[nH]c2c(s1)CN1CC21
| false
|
CC1CC2CC3CC3C2C1
|
O=c1[nH]c2c(s1)CN1CC21
| 154.194
| 38.0907
| 0.3067
| 3
| 1
| 16
| 35.87
|
CC(C=C)S(=O)(=O)CC#C
|
C#CCS(=O)(=O)C(C)C=C
| false
|
CCCC(C)(C)C(C)CC
| 158.222
| 42.2788
| 0.6089
| 2
| 0
| 20
| 34.14
|
|
N=C1NN=C(S1)C=CC=O
|
N=c1[nH]nc(C=CC=O)s1
| false
|
CCCCC1CCC(C)C1
|
N=c1[nH]ncs1
| 155.182
| 37.4174
| 0.16277
| 4
| 2
| 15
| 69.6
|
CC1=CC2=C(NC(N)=C2)S1
|
Cc1cc2cc(N)[nH]c2s1
| false
|
CC1CC2CC(C)CC2C1
|
c1cc2ccsc2[nH]1
| 152.222
| 45.3251
| 2.12002
| 2
| 2
| 18
| 41.81
|
O=S1(=O)CC(CNN1)C#C
|
C#CC1CNNS(=O)(=O)C1
| false
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)CCCNN1
| 160.198
| 37.2482
| -1.3266
| 3
| 2
| 18
| 58.2
|
O=S1(=O)N=CC2=C1OCC2
|
O=S1(=O)N=CC2=C1OCC2
| true
|
CC1(C)CCC2CCCC21
|
O=S1(=O)N=CC2=C1OCC2
| 159.166
| 35.0068
| 0.0325
| 3
| 0
| 15
| 55.73
|
CCCOS(=O)(=O)NC=N
|
CCCOS(=O)(=O)NC=N
| true
|
CCCCC(C)(C)CCC
| 166.202
| 37.0822
| -0.14553
| 4
| 2
| 20
| 79.25
|
|
C=CC=CN1SC=CC1=O
|
C=CC=Cn1sccc1=O
| false
|
CCCCC1CCCC1C
|
O=c1ccs[nH]1
| 153.206
| 44.106
| 1.5665
| 3
| 0
| 17
| 22
|
O=S1(=O)C2CC2CC11CO1
|
O=S1(=O)C2CC2CC12CO2
| false
|
CC1(C)C2CC2CC12CC2
|
O=S1(=O)C2CC2CC12CO2
| 160.194
| 34.1148
| -0.0801
| 3
| 0
| 18
| 46.67
|
C=NNC(=S)NCC1CO1
|
C=NNC(=S)NCC1CO1
| true
|
CCCC(C)CCC1CC1
|
C1CO1
| 159.214
| 43.0254
| -0.5351
| 3
| 2
| 19
| 48.95
|
CCN1N=C(C)C(Cl)=C1N
|
CCn1nc(C)c(Cl)c1N
| false
|
CCC1CC(C)C(C)C1C
|
c1cn[nH]c1
| 159.62
| 42.0604
| 1.44702
| 3
| 1
| 20
| 43.84
|
OC(=O)C1=NSC(C=C)=C1
|
C=Cc1cc(C(=O)O)ns1
| false
|
CCC1CCC(C(C)C)C1
|
c1cnsc1
| 155.178
| 39.1643
| 1.4843
| 3
| 1
| 15
| 50.19
|
CCON1C=C(C)SC1=N
|
CCOn1cc(C)sc1=N
| false
|
CCCC1CC(C)CC1C
|
N=c1[nH]ccs1
| 158.226
| 40.0217
| 0.78599
| 4
| 1
| 20
| 38.01
|
CC=C(C)CCS(C)(=O)=O
|
CC=C(C)CCS(C)(=O)=O
| true
|
CCC(C)CCC(C)(C)C
| 162.254
| 43.7588
| 1.3873
| 2
| 0
| 24
| 34.14
|
|
NC(C1CO1)C1=CSC=N1
|
NC(c1cscn1)C1CO1
| false
|
CC(C1CCCC1)C1CC1
|
c1nc(CC2CO2)cs1
| 156.21
| 38.7824
| 0.5417
| 4
| 1
| 18
| 51.44
|
O=S1(=O)CC2OC2C2NC12
|
O=S1(=O)CC2OC2C2NC21
| false
|
CC1(C)CC2CC2C2CC21
|
O=S1(=O)CC2OC2C2NC21
| 161.182
| 33.1595
| -1.5199
| 4
| 1
| 17
| 68.61
|
O=S1(=O)CN2CC2CCO1
|
O=S1(=O)CN2CC2CCO1
| true
|
CC1(C)CCCC2CC2C1
|
O=S1(=O)CN2CC2CCO1
| 163.198
| 34.8498
| -0.6218
| 4
| 0
| 19
| 46.38
|
CC(C)=CC1=NSC(O)=C1
|
CC(C)=Cc1cc(O)sn1
| false
|
CC(C)CC1CCC(C)C1
|
c1cnsc1
| 155.222
| 43.1038
| 2.2719
| 3
| 1
| 19
| 33.12
|
NC(=S)NOC(C=C)C#C
|
C#CC(C=C)ONC(N)=S
| false
|
CCC(CC)CCC(C)C
| 156.21
| 43.8241
| -0.061
| 2
| 2
| 18
| 47.28
|
|
NC1=C2N(CC2=CS1)C=O
|
Nc1scc2c1N(C=O)C2
| false
|
CCC1CC2CCC(C)C12
|
c1scc2c1CN2
| 154.194
| 40.9784
| 0.8067
| 3
| 1
| 16
| 46.33
|
CC1=CC(Cl)=C(O1)C1CN1
|
Cc1cc(Cl)c(C2CN2)o1
| false
|
CC1CC(C)C(C2CC2)C1
|
c1coc(C2CN2)c1
| 157.6
| 39.1987
| 1.88572
| 2
| 1
| 18
| 35.08
|
CC1NC(=S)NC=C1C#N
|
CC1NC(=S)NC=C1C#N
| true
|
CCC1CCC(C)CC1C
|
S=C1NC=CCN1
| 153.21
| 42.0274
| 0.26008
| 2
| 2
| 17
| 47.85
|
CCCC=NOS(N)(=O)=O
|
CCCC=NOS(N)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 166.202
| 37.5922
| -0.0076
| 4
| 1
| 20
| 81.75
|
|
CC1NC(=S)NC1(C)C=C
|
C=CC1(C)NC(=S)NC1C
| false
|
CCC1(C)CC(C)CC1C
|
S=C1NCCN1
| 156.254
| 46.9334
| 0.7973
| 1
| 2
| 22
| 24.06
|
NCC=COC1=NC=NS1
|
NCC=COc1ncns1
| false
|
CCCCCC1CCCC1
|
c1ncsn1
| 157.198
| 38.7314
| 0.3893
| 5
| 1
| 17
| 61.03
|
NCC(=C)C1=CSC=C1Cl
|
C=C(CN)c1cscc1Cl
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 173.668
| 47.4174
| 2.3734
| 2
| 1
| 18
| 26.02
|
NC(C=C)C1=CC(=N)SN1
|
C=CC(N)c1cc(=N)s[nH]1
| false
|
CCC(C)C1CCC(C)C1
|
N=c1cc[nH]s1
| 155.226
| 41.6498
| 0.74147
| 3
| 3
| 19
| 65.66
|
CC1=CSC=C1C(=O)C#N
|
Cc1cscc1C(=O)C#N
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 151.19
| 38.9995
| 1.7628
| 3
| 0
| 15
| 40.86
|
CCN=C1SC(N)=CN1C
|
CCN=c1sc(N)cn1C
| false
|
CCCC1CC(C)CC1C
|
N=c1[nH]ccs1
| 157.242
| 43.8064
| 0.5894
| 4
| 1
| 21
| 43.31
|
O=S1(=O)NN=CCCCO1
|
O=S1(=O)NN=CCCCO1
| true
|
CC1(C)CCCCCCC1
|
O=S1(=O)NN=CCCCO1
| 164.186
| 35.7335
| -0.383
| 4
| 1
| 18
| 67.76
|
CC#CC1=C(C)SC(N)=C1
|
CC#Cc1cc(N)sc1C
| false
|
CCCC1CC(C)CC1C
|
c1ccsc1
| 151.234
| 46.0204
| 2.01012
| 2
| 1
| 19
| 26.02
|
CCC1=C(Cl)C=CN1N=C
|
C=Nn1ccc(Cl)c1CC
| false
|
CCC1CCC(C)C1CC
|
c1cc[nH]c1
| 156.616
| 43.767
| 2.1676
| 2
| 0
| 19
| 17.29
|
C1CC2C1OC1=C2C=NS1
|
c1nsc2c1C1CCC1O2
| false
|
C1CC2CC3CCC3C2C1
|
c1nsc2c1C1CCC1O2
| 153.206
| 38.505
| 1.7815
| 3
| 0
| 17
| 22.12
|
CCC1=C(N)SC(=C1)C#C
|
C#Cc1cc(CC)c(N)s1
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 151.234
| 46.0444
| 1.874
| 2
| 1
| 19
| 26.02
|
CC=CC=NNC(=S)NO
|
CC=CC=NNC(=S)NO
| true
|
CCCCCCC(C)CC
| 159.214
| 43.9619
| 0.4016
| 3
| 3
| 19
| 56.65
|
|
CCC1=C(N)C=C(CN)S1
|
CCc1sc(CN)cc1N
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 156.254
| 46.0008
| 1.3514
| 3
| 2
| 22
| 52.04
|
OC1=CC(Cl)=CC2=C1NC2
|
Oc1cc(Cl)cc2c1NC2
| false
|
CC1CC(C)C2CCC2C1
|
c1ccc2c(c1)CN2
| 155.584
| 40.4435
| 1.9711
| 2
| 2
| 16
| 32.26
|
CN1CC(=NNC1=S)C#C
|
C#CC1=NNC(=S)N(C)C1
| false
|
CCC1CCC(C)C(C)C1
|
S=C1NCC=NN1
| 153.21
| 44.6317
| -0.2045
| 2
| 1
| 17
| 27.63
|
NC1(CNC1)C1=CC=CS1
|
NC1(c2cccs2)CNC1
| false
|
CC1(C2CCCC2)CCC1
|
c1csc(C2CNC2)c1
| 154.238
| 43.0541
| 0.5053
| 3
| 2
| 20
| 38.05
|
CCC(C)(N)S(=O)(=O)NC
|
CCC(C)(N)S(=O)(=O)NC
| true
|
CCC(C)(C)C(C)(C)CC
| 166.246
| 40.8629
| -0.3795
| 3
| 2
| 24
| 72.19
|
|
O=CN1CCC=CS1(=O)=O
|
O=CN1CCC=CS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)C=CCCN1
| 161.182
| 35.4468
| -0.308
| 3
| 0
| 17
| 54.45
|
CCN(C(C)=C)C(=S)NO
|
C=C(C)N(CC)C(=S)NO
| false
|
CCC(C)C(CC)C(C)C
| 160.242
| 44.7142
| 1.1056
| 2
| 2
| 22
| 35.5
|
|
CC1=C2C=C(O)SN2C=C1
|
Cc1ccn2sc(O)cc12
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2ccsn2c1
| 153.206
| 41.6758
| 2.01482
| 3
| 1
| 17
| 24.64
|
CN(C(=O)CN)S(C)(=O)=O
|
CN(C(=O)CN)S(C)(=O)=O
| true
|
CCC(C)C(C)C(C)(C)C
| 166.202
| 36.6682
| -1.6369
| 4
| 1
| 20
| 80.47
|
|
O=CCCS(=O)(=O)C1CO1
|
O=CCCS(=O)(=O)C1CO1
| true
|
CCCCC(C)(C)C1CC1
|
C1CO1
| 164.182
| 34.2078
| -0.6535
| 4
| 0
| 18
| 63.74
|
C=CNS(=O)(=O)OC1CC1
|
C=CNS(=O)(=O)OC1CC1
| true
|
CCCC(C)(C)CC1CC1
|
C1CC1
| 163.198
| 36.3595
| 0.1433
| 3
| 1
| 19
| 55.4
|
C=CN1OS(=O)(=O)CN=C1
|
C=CN1C=NCS(=O)(=O)O1
| false
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)CN=CNO1
| 162.17
| 35.3998
| -0.3073
| 5
| 0
| 16
| 58.97
|
CC(N)CC=CS(N)(=O)=O
|
CC(N)CC=CS(N)(=O)=O
| true
|
CC(C)CCCC(C)(C)C
| 164.23
| 40.5136
| -0.4741
| 3
| 2
| 22
| 86.18
|
|
C=NN1CS(=O)(=O)C1C#C
|
C#CC1N(N=C)CS1(=O)=O
| false
|
CCC1CC(C)(C)C1CC
|
O=S1(=O)CNC1
| 158.182
| 37.7958
| -0.7508
| 4
| 0
| 16
| 49.74
|
O=S1(=O)CC2=C(C1)OCC2
|
O=S1(=O)CC2=C(C1)OCC2
| true
|
CC1(C)CC2CCCC2C1
|
O=S1(=O)CC2=C(C1)OCC2
| 160.194
| 36.2488
| 0.0892
| 3
| 0
| 18
| 43.37
|
CC12CCN1C(=S)N1CC21
|
CC12CCN1C(=S)N1CC12
| false
|
CC1C2CC2C2(C)CCC12
|
S=C1N2CCC2C2CN12
| 154.238
| 42.82
| 0.4335
| 1
| 0
| 20
| 6.25
|
O=C1NC(=NS1)C1CCN1
|
O=c1[nH]c(C2CCN2)ns1
| false
|
CC1CCC(C2CCC2)C1
|
O=c1[nH]c(C2CCN2)ns1
| 157.198
| 38.0954
| -0.1342
| 4
| 2
| 17
| 57.78
|
CS(=O)(=O)C1=COC(=O)C1
|
CS(=O)(=O)C1=COC(=O)C1
| true
|
CC1CCC(C(C)(C)C)C1
|
O=C1CC=CO1
| 162.166
| 33.6358
| -0.1807
| 4
| 0
| 16
| 60.44
|
C=CC1=COC2=NSN=C12
|
C=Cc1coc2nsnc12
| false
|
CCC1CCC2CCCC12
|
c1cc2nsnc2o1
| 152.178
| 39.772
| 1.9273
| 4
| 0
| 14
| 38.92
|
C=NN1CS(=O)(=O)C1C=O
|
C=NN1CS(=O)(=O)C1C=O
| true
|
CCC1CC(C)(C)C1CC
|
O=S1(=O)CNC1
| 162.17
| 35.0268
| -1.1851
| 5
| 0
| 16
| 66.81
|
C=C1C(=O)NC2=C1SN=C2
|
C=C1C(=O)Nc2cnsc21
| false
|
CC1CC2CCCC2C1C
|
C=C1C(=O)Nc2cnsc21
| 152.178
| 39.7777
| 1.1084
| 3
| 1
| 14
| 41.99
|
NS(=O)(=O)CC#CCC#N
|
N#CCC#CCS(N)(=O)=O
| false
|
CCCCCCC(C)(C)C
| 158.182
| 35.9802
| -0.80802
| 3
| 1
| 16
| 83.95
|
|
OC(C=O)=CC1=CSN=C1
|
O=CC(O)=Cc1cnsc1
| false
|
CCC(C)CC1CCCC1
|
c1cnsc1
| 155.178
| 38.7838
| 1.2409
| 4
| 1
| 15
| 50.19
|
CCC=C(C)C1=NN=CS1
|
CCC=C(C)c1nncs1
| false
|
CCCC(C)C1CCCC1
|
c1nncs1
| 154.238
| 43.851
| 2.3514
| 3
| 0
| 20
| 25.78
|
NCS(=O)(=O)OC(=C)C#C
|
C#CC(=C)OS(=O)(=O)CN
| false
|
CCC(C)CC(C)(C)CC
| 161.182
| 37.0322
| -0.6041
| 4
| 1
| 17
| 69.39
|
|
O=CC#CS(=O)(=O)C1CO1
|
O=CC#CS(=O)(=O)C1CO1
| true
|
CCCCC(C)(C)C1CC1
|
C1CO1
| 160.15
| 32.4998
| -1.0827
| 4
| 0
| 14
| 63.74
|
O=CNC1=CN=C(S1)C#C
|
C#Cc1ncc(NC=O)s1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 152.178
| 39.7357
| 0.6927
| 3
| 1
| 14
| 41.99
|
CC1CNC(C1)S(C)(=O)=O
|
CC1CNC(S(C)(=O)=O)C1
| false
|
CC1CCC(C(C)(C)C)C1
|
C1CCNC1
| 163.242
| 40.4155
| -0.0135
| 3
| 1
| 23
| 46.17
|
CC1=NC(=CS1)C(=O)C#C
|
C#CC(=O)c1csc(C)n1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 151.19
| 40.0145
| 1.26742
| 3
| 0
| 15
| 29.96
|
NN=C(C#C)C1=NSC=C1
|
C#CC(=NN)c1ccsn1
| false
|
CCC(CC)C1CCCC1
|
c1cnsc1
| 151.194
| 41.6714
| 0.4391
| 4
| 1
| 15
| 51.27
|
NCC(N)C1=CSC=C1O
|
NCC(N)c1cscc1O
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 158.226
| 41.9666
| 0.4122
| 4
| 3
| 20
| 72.27
|
CC12CC1NS(=O)(=O)OC2
|
CC12COS(=O)(=O)NC1C2
| false
|
CC1(C)CCC2(C)CC2C1
|
O=S1(=O)NC2CC2CO1
| 163.198
| 34.5195
| -0.3704
| 3
| 1
| 19
| 55.4
|
NC1=C(N)C=C(CCO)S1
|
Nc1cc(CCO)sc1N
| false
|
CCCC1CC(C)C(C)C1
|
c1ccsc1
| 158.226
| 43.9336
| 0.4473
| 4
| 3
| 20
| 72.27
|
O=C1NSC2=C1CCCC2
|
O=c1[nH]sc2c1CCCC2
| false
|
CC1CCC2CCCCC12
|
O=c1[nH]sc2c1CCCC2
| 155.222
| 41.5817
| 1.3152
| 2
| 1
| 19
| 32.86
|
CCNC1=C2COC2=CS1
|
CCNc1scc2c1CO2
| false
|
CCCC1CCC2CCC12
|
c1scc2c1CO2
| 155.222
| 42.8147
| 2.0723
| 3
| 1
| 19
| 21.26
|
NCC1ONC2=NSC=C12
|
NCC1ONc2nscc21
| false
|
CCC1CCC2CCCC12
|
c1snc2c1CON2
| 157.198
| 38.6171
| 0.5
| 5
| 2
| 17
| 60.17
|
NC1=CC2=C(S1)C(=O)C=C2
|
Nc1cc2c(s1)C(=O)C=C2
| false
|
CC1CC2CCC(C)C2C1
|
O=C1C=Cc2ccsc21
| 151.19
| 42.0959
| 1.5398
| 3
| 1
| 15
| 43.09
|
CC1CC2=CSC(O)=C2N1
|
CC1Cc2csc(O)c2N1
| false
|
CC1CC2CCC(C)C2C1
|
c1scc2c1CCN2
| 155.222
| 42.7725
| 1.8102
| 3
| 2
| 19
| 32.26
|
CC(N=C(C)N)S(C)(=O)=O
|
CC(N)=NC(C)S(C)(=O)=O
| false
|
CC(C)CC(C)C(C)(C)C
| 164.23
| 41.6022
| -0.2459
| 3
| 1
| 22
| 72.52
|
|
CC1=NC2=C(N1)SC=C2O
|
Cc1nc2c(O)csc2[nH]1
| false
|
CC1CC2CCC(C)C2C1
|
c1nc2ccsc2[nH]1
| 154.194
| 40.3725
| 1.63842
| 3
| 2
| 16
| 48.91
|
NC(=S)N(N=C)C(=C)C#C
|
C#CC(=C)N(N=C)C(N)=S
| false
|
CCC(C)C(CC)C(C)C
| 153.21
| 46.1464
| 0.2945
| 2
| 1
| 17
| 41.62
|
|
CON1SC(C)=NC1=NC
|
CN=c1nc(C)sn1OC
| false
|
CCC1CC(C)CC1CC
|
N=c1ncs[nH]1
| 159.214
| 38.832
| -0.15808
| 5
| 0
| 19
| 39.41
|
CC1(C=CNS1(=O)=O)C#C
|
C#CC1(C)C=CNS1(=O)=O
| false
|
CCC1(C)CCCC1(C)C
|
O=S1(=O)CC=CN1
| 157.194
| 38.4335
| -0.175
| 2
| 1
| 17
| 46.17
|
CCC(C)(O)C1=CSN=C1
|
CCC(C)(O)c1cnsc1
| false
|
CCC(C)(C)C1CCCC1
|
c1cnsc1
| 157.238
| 41.9758
| 1.7606
| 3
| 1
| 21
| 33.12
|
S=C1NC2=CC=CC22CN12
|
S=C1NC2=CC=CC23CN13
| false
|
CC1CC2CCCC23CC13
|
S=C1NC2=CC=CC23CN13
| 150.206
| 42.3937
| 0.3826
| 1
| 1
| 16
| 15.04
|
CN1CCC2CNC(=S)N12
|
CN1CCC2CNC(=S)N21
| false
|
CC1CCC2CCC(C)C12
|
S=C1NCC2CCNN12
| 157.242
| 43.4747
| -0.2044
| 2
| 1
| 21
| 18.51
|
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