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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
N=C1NS(=O)(=O)C2CC1N2
|
N=C1NS(=O)(=O)C2CC1N2
| true
|
CC1CC(C)(C)C2CC1C2
|
N=C1NS(=O)(=O)C2CC1N2
| 161.186
| 35.1109
| -1.41533
| 4
| 3
| 17
| 82.05
|
CN1SC(=O)C(Cl)=C1C#C
|
C#Cc1c(Cl)c(=O)sn1C
| false
|
CCC1C(C)CC(C)C1C
|
O=c1cc[nH]s1
| 173.624
| 42.505
| 1.0815
| 3
| 0
| 14
| 22
|
CNC1=CSC(=N1)C1CN1
|
CNc1csc(C2CN2)n1
| false
|
CCC1CCC(C2CC2)C1
|
c1csc(C2CN2)n1
| 155.226
| 42.4044
| 0.8291
| 4
| 2
| 19
| 46.86
|
CC1=CC2=C(C1)C(=O)SN2
|
CC1=Cc2[nH]sc(=O)c2C1
| false
|
CC1CC2CCC(C)C2C1
|
O=c1s[nH]c2c1CC=C2
| 153.206
| 42.2947
| 1.3958
| 2
| 1
| 17
| 32.86
|
CC1(CO)NC(=S)NN=C1
|
CC1(CO)C=NNC(=S)N1
| false
|
CCC1(C)CCCC(C)C1
|
S=C1NCC=NN1
| 159.214
| 42.8522
| -0.7991
| 3
| 3
| 19
| 56.65
|
CC1(CN1)S(=O)(=O)CC#N
|
CC1(S(=O)(=O)CC#N)CN1
| false
|
CCCC(C)(C)C1(C)CC1
|
C1CN1
| 160.198
| 35.8075
| -0.75582
| 4
| 1
| 18
| 79.87
|
NCC1=NSC(O)=C1CN
|
NCc1nsc(O)c1CN
| false
|
CCC1CCC(C)C1CC
|
c1cnsc1
| 159.214
| 39.5616
| -0.2339
| 5
| 3
| 19
| 85.16
|
CCC1=C(C=NO)N=CS1
|
CCc1scnc1C=NO
| false
|
CCCC1CCCC1CC
|
c1cscn1
| 156.21
| 40.8725
| 1.5136
| 4
| 1
| 18
| 45.48
|
CC1(CN1)C1=CSC(=O)S1
|
CC1(c2csc(=O)s2)CN1
| false
|
CC1CCC(C2(C)CC2)C1
|
O=c1scc(C2CN2)s1
| 173.262
| 43.8207
| 0.9882
| 4
| 1
| 17
| 39.01
|
NC1=NC2=C(NC(O)=C2)S1
|
Nc1nc2cc(O)[nH]c2s1
| false
|
CC1CC2CC(C)CC2C1
|
c1cc2ncsc2[nH]1
| 155.182
| 40.0479
| 0.9122
| 4
| 3
| 15
| 74.93
|
CC1C=CC2=C1C=C(N)S2
|
CC1C=Cc2sc(N)cc21
| false
|
CC1CC2CCC(C)C2C1
|
C1=Cc2sccc2C1
| 151.234
| 46.1804
| 2.4606
| 2
| 1
| 19
| 26.02
|
CC1=C2C=NSN2C(=O)N1
|
Cc1[nH]c(=O)n2sncc12
| false
|
CC1CC(C)C2CCCC12
|
O=c1[nH]cc2cnsn12
| 155.182
| 38.4267
| 0.39252
| 4
| 1
| 15
| 50.16
|
CCC(C)C1=CC=C(N)S1
|
CCC(C)c1ccc(N)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 155.266
| 47.4374
| 2.8438
| 2
| 1
| 23
| 26.02
|
CCC(C)C1CS(=O)(=O)O1
|
CCC(C)C1CS(=O)(=O)O1
| true
|
CCC(C)C1CC(C)(C)C1
|
O=S1(=O)CCO1
| 164.226
| 38.1148
| 0.7611
| 3
| 0
| 22
| 43.37
|
O=S1(=O)C=CCCNC=C1
|
O=S1(=O)C=CCCNC=C1
| true
|
CC1(C)CCCCCCC1
|
O=S1(=O)C=CCCNC=C1
| 159.21
| 39.8195
| 0.3794
| 3
| 1
| 19
| 46.17
|
ClC1=CNC(NCC=O)=C1
|
O=CCNc1cc(Cl)c[nH]1
| false
|
CCCCC1CCC(C)C1
|
c1cc[nH]c1
| 158.588
| 40.3564
| 1.2789
| 2
| 2
| 17
| 44.89
|
CNC(C)C1=NC=C(O)S1
|
CNC(C)c1ncc(O)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 158.226
| 41.2535
| 1.1291
| 4
| 2
| 20
| 45.15
|
O=S1(=O)C=NOC2CNC12
|
O=S1(=O)C=NOC2CNC21
| false
|
CC1(C)CCCC2CCC21
|
O=S1(=O)C=NOC2CNC21
| 162.17
| 34.0755
| -1.3274
| 5
| 1
| 16
| 67.76
|
CC=C1CC2CN2S1(=O)=O
|
CC=C1CC2CN2S1(=O)=O
| true
|
CCC1CC2CC2C1(C)C
|
C=C1CC2CN2S1(=O)=O
| 159.21
| 37.7878
| 0.3079
| 2
| 0
| 19
| 37.15
|
O=S(=O)(OCC1CO1)C#C
|
C#CS(=O)(=O)OCC1CO1
| false
|
CCC(C)(C)CCC1CC1
|
C1CO1
| 162.166
| 33.4448
| -0.6777
| 4
| 0
| 16
| 55.9
|
CCCCS(=O)(=O)CC#C
|
C#CCS(=O)(=O)CCCC
| false
|
CCCCC(C)(C)CCC
| 160.238
| 42.3948
| 0.8345
| 2
| 0
| 22
| 34.14
|
|
CC1CC11CONC(=S)N1
|
CC1CC12CONC(=S)N2
| false
|
CC1CCCC2(C1)CC2C
|
S=C1NOCC2(CC2)N1
| 158.226
| 41.3334
| 0.1743
| 2
| 2
| 20
| 33.29
|
CC1CNC2=C1NC(=O)S2
|
CC1CNc2sc(=O)[nH]c21
| false
|
CC1CC2CCC(C)C2C1
|
O=c1[nH]c2c(s1)NCC2
| 156.21
| 41.8444
| 0.9654
| 3
| 2
| 18
| 44.89
|
CCC=CCC1=CSN=C1
|
CCC=CCc1cnsc1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 153.25
| 45.249
| 2.6518
| 2
| 0
| 21
| 12.89
|
COCC(=C)S(=O)(=O)C#N
|
C=C(COC)S(=O)(=O)C#N
| false
|
CCCC(C)C(C)(C)CC
| 161.182
| 35.5488
| 0.04238
| 4
| 0
| 17
| 67.16
|
|
C(NC1=NC=NS1)C1CC1
|
c1nsc(NCC2CC2)n1
| false
|
C1CCC(CCC2CC2)C1
|
c1nsc(NCC2CC2)n1
| 155.226
| 41.1227
| 1.36
| 4
| 1
| 19
| 37.81
|
CC1=NC(=NS1)C(N)C=C
|
C=CC(N)c1nsc(C)n1
| false
|
CCC(C)C1CCC(C)C1
|
c1ncsn1
| 155.226
| 41.7714
| 1.03232
| 4
| 1
| 19
| 51.8
|
CC1(N)CC2NC(=S)NC12
|
CC1(N)CC2NC(=S)NC21
| false
|
CC1CC2CC(C)(C)C2C1
|
S=C1NC2CCC2N1
| 157.242
| 43.6548
| -0.6776
| 2
| 3
| 21
| 50.08
|
CN1NS(=O)(=O)CC1C#N
|
CN1NS(=O)(=O)CC1C#N
| true
|
CCC1CC(C)(C)CC1C
|
O=S1(=O)CCNN1
| 161.186
| 34.0865
| -1.34162
| 4
| 1
| 17
| 73.2
|
CN1C(SC=C1C#C)=NN
|
C#Cc1csc(=NN)n1C
| false
|
CCC1CCC(CC)C1C
|
N=c1[nH]ccs1
| 153.21
| 40.9754
| -0.1577
| 4
| 1
| 17
| 43.31
|
CC1=CSN=C1CCCN
|
Cc1csnc1CCCN
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 156.254
| 44.2264
| 1.34282
| 3
| 1
| 22
| 38.91
|
CC1OC1C1CCS1(=O)=O
|
CC1OC1C1CCS1(=O)=O
| true
|
CC1CC1C1CCC1(C)C
|
O=S1(=O)CCC1C1CO1
| 162.21
| 36.5268
| -0.0392
| 3
| 0
| 20
| 46.67
|
NC1=CS(=O)(=O)NC(=C)N1
|
C=C1NC(N)=CS(=O)(=O)N1
| false
|
CC1CC(C)CC(C)(C)C1
|
C=C1NC=CS(=O)(=O)N1
| 161.186
| 36.6016
| -1.2622
| 4
| 3
| 17
| 84.22
|
CNC1=C(OC=C)N=CS1
|
C=COc1ncsc1NC
| false
|
CCCC1CCCC1CC
|
c1cscn1
| 156.21
| 42.4857
| 1.7071
| 4
| 1
| 18
| 34.15
|
ON1C=CC2=C1C(=N)SN2
|
N=c1s[nH]c2ccn(O)c12
| false
|
CC1CCC2CCC(C)C12
|
N=c1s[nH]c2cc[nH]c12
| 155.182
| 37.2049
| 0.74767
| 4
| 3
| 15
| 64.8
|
NC(=O)C1=CC=C(S1)C#N
|
N#Cc1ccc(C(N)=O)s1
| false
|
CCC1CCC(C(C)C)C1
|
c1ccsc1
| 152.178
| 37.5519
| 0.71868
| 3
| 1
| 14
| 66.88
|
NC1=CC=C(C#N)C(Cl)=C1
|
N#Cc1ccc(N)cc1Cl
| false
|
CCC1CCC(C)CC1C
|
c1ccccc1
| 152.584
| 40.5794
| 1.79388
| 2
| 1
| 15
| 49.81
|
NC1=CC=C(Cl)C(NO)=C1
|
Nc1ccc(Cl)c(NO)c1
| false
|
CCC1CC(C)CCC1C
|
c1ccccc1
| 158.588
| 41.2736
| 1.7233
| 3
| 3
| 17
| 58.28
|
CN(C)C1=CC=C(S1)C=C
|
C=Cc1ccc(N(C)C)s1
| false
|
CCC1CCC(C(C)C)C1
|
c1ccsc1
| 153.25
| 48.737
| 2.4571
| 2
| 0
| 21
| 3.24
|
OCC1(CS(=O)(=O)N1)C=C
|
C=CC1(CO)CS(=O)(=O)N1
| false
|
CCC1(CC)CC(C)(C)C1
|
O=S1(=O)CCN1
| 163.198
| 36.9363
| -1.1635
| 3
| 2
| 19
| 66.4
|
CS(=O)(=O)C1=COCCC1
|
CS(=O)(=O)C1=COCCC1
| true
|
CC(C)(C)C1CCCCC1
|
C1=COCCC1
| 162.21
| 38.1128
| 0.6828
| 3
| 0
| 20
| 43.37
|
CCN1SC(O)=C(C)C1=N
|
CCn1sc(O)c(C)c1=N
| false
|
CCC1CC(C)C(C)C1C
|
N=c1ccs[nH]1
| 158.226
| 40.2395
| 1.06299
| 4
| 2
| 20
| 49.01
|
NC(=N)OC1CS(=O)(=O)C1
|
N=C(N)OC1CS(=O)(=O)C1
| false
|
CC(C)CC1CC(C)(C)C1
|
O=S1(=O)CCC1
| 164.186
| 35.4409
| -1.30653
| 4
| 2
| 18
| 93.24
|
CC=C(CN)OS(C)(=O)=O
|
CC=C(CN)OS(C)(=O)=O
| true
|
CCC(CC)CC(C)(C)C
| 165.214
| 38.7402
| -0.1749
| 4
| 1
| 21
| 69.39
|
|
CC1CC2CN1CS2(=O)=O
|
CC1CC2CN1CS2(=O)=O
| true
|
CC1CC2CC1CC2(C)C
|
O=S1(=O)CN2CCC1C2
| 161.226
| 38.3598
| -0.1649
| 3
| 0
| 21
| 37.38
|
OC1=C(Cl)C2=C(NC=N2)N1
|
Oc1[nH]c2[nH]cnc2c1Cl
| false
|
CC1CC2CCCC2C1C
|
c1cc2nc[nH]c2[nH]1
| 157.56
| 37.1192
| 1.25
| 2
| 3
| 14
| 64.7
|
CC1=NS(=O)(=O)C(=C)C1=C
|
C=C1C(=C)S(=O)(=O)N=C1C
| false
|
CC1CC(C)(C)C(C)C1C
|
C=C1C=NS(=O)(=O)C1=C
| 157.194
| 40.3088
| 0.8606
| 2
| 0
| 17
| 46.5
|
NC(=S)N(C=C)C=CC#C
|
C#CC=CN(C=C)C(N)=S
| false
|
CCCCC(CC)C(C)C
| 152.222
| 46.7944
| 0.8224
| 1
| 1
| 18
| 29.26
|
|
NC1C=CC2=C1OC(=O)S2
|
NC1C=Cc2sc(=O)oc21
| false
|
CC1CC2CCC(C)C2C1
|
O=c1oc2c(s1)C=CC2
| 155.178
| 38.8174
| 0.7279
| 4
| 1
| 15
| 56.23
|
O=S1(=O)CCN1CC1CO1
|
O=S1(=O)CCN1CC1CO1
| true
|
CC1(C)CCC1CC1CC1
|
O=S1(=O)CCN1CC1CO1
| 163.198
| 35.0998
| -0.9694
| 3
| 0
| 19
| 49.91
|
C1OC=CCC2=C1SC=C2
|
C1=COCc2sccc2C1
| false
|
C1CCC2CCCC2CC1
|
C1=COCc2sccc2C1
| 152.218
| 41.952
| 2.3345
| 2
| 0
| 18
| 9.23
|
COCC(=C)CS(C)(=O)=O
|
C=C(COC)CS(C)(=O)=O
| false
|
CCCC(C)CC(C)(C)C
| 164.226
| 40.7268
| 0.2336
| 3
| 0
| 22
| 43.37
|
|
CC1=CC(Cl)=C(N)N1C=O
|
Cc1cc(Cl)c(N)n1C=O
| false
|
CCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 158.588
| 40.7399
| 1.07042
| 3
| 1
| 17
| 48.02
|
CCC12CN1C(=S)NCC2
|
CCC12CCNC(=S)N1C2
| false
|
CCC12CCCC(C)C1C2
|
S=C1NCCC2CN12
| 156.254
| 44.9457
| 0.729
| 1
| 1
| 22
| 15.04
|
CCC1=C(O)C=C(S1)C=O
|
CCc1sc(C=O)cc1O
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 156.206
| 40.7493
| 1.8286
| 3
| 1
| 18
| 37.3
|
NN1C(=S)NC2CC12C=C
|
C=CC12CC1NC(=S)N2N
| false
|
CCC12CC1CC(C)C2C
|
S=C1NC2CC2N1
| 155.226
| 43.0931
| -0.2527
| 2
| 2
| 19
| 41.29
|
CC1(CO)CC2=CSN=C12
|
CC1(CO)Cc2csnc21
| false
|
CCC1(C)CC2CCCC21
|
c1snc2c1CC2
| 155.222
| 40.2558
| 0.9492
| 3
| 1
| 19
| 33.12
|
CC(=N)N1C=CC(Cl)=C1N
|
CC(=N)n1ccc(Cl)c1N
| false
|
CC(C)C1CCC(C)C1C
|
c1cc[nH]c1
| 157.604
| 42.6531
| 1.56897
| 3
| 2
| 18
| 54.8
|
O=C1CC2CN2S(=O)(=O)N1
|
O=C1CC2CN2S(=O)(=O)N1
| true
|
CC1CC2CC2C(C)(C)C1
|
O=C1CC2CN2S(=O)(=O)N1
| 162.17
| 32.1735
| -1.5647
| 3
| 1
| 16
| 66.25
|
CN1C(=N)N2CC2S1(=O)=O
|
CN1C(=N)N2CC2S1(=O)=O
| true
|
CC1C2CC2C(C)(C)C1C
|
N=C1NS(=O)(=O)C2CN12
| 161.186
| 34.9035
| -1.16193
| 3
| 1
| 17
| 64.24
|
C=CCCCC1=NSC=N1
|
C=CCCCc1ncsn1
| false
|
CCCCCC1CCCC1
|
c1ncsn1
| 154.238
| 43.044
| 2.0468
| 3
| 0
| 20
| 25.78
|
NCCNC(=S)NC1CC1
|
NCCNC(=S)NC1CC1
| true
|
CCCCC(C)CC1CC1
|
C1CC1
| 159.258
| 45.8128
| -0.4284
| 2
| 3
| 23
| 50.08
|
CC1CC2CS(=O)(=O)CC12
|
CC1CC2CS(=O)(=O)CC12
| true
|
CC1CC2CC(C)(C)CC12
|
O=S1(=O)CC2CCC2C1
| 160.238
| 39.4148
| 0.687
| 2
| 0
| 22
| 34.14
|
OC1=CNC2=C(O)SC=C12
|
Oc1c[nH]c2c(O)scc12
| false
|
CC1CCC2C(C)CCC12
|
c1cc2cscc2[nH]1
| 155.178
| 39.5053
| 1.6406
| 3
| 3
| 15
| 56.25
|
NS(=O)(=O)N1NCCC=C1
|
NS(=O)(=O)N1C=CCCN1
| false
|
CC(C)(C)C1CCCCC1
|
C1=CNNCC1
| 163.202
| 36.7059
| -1.0861
| 3
| 2
| 19
| 75.43
|
NC(=S)NC(=C)CC1CO1
|
C=C(CC1CO1)NC(N)=S
| false
|
CC(C)CC(C)CC1CC1
|
C1CO1
| 158.226
| 43.4181
| 0.1222
| 2
| 2
| 20
| 50.58
|
CCC=COS(=O)(=O)C=O
|
CCC=COS(=O)(=O)C=O
| true
|
CCCCCC(C)(C)CC
| 164.182
| 36.1863
| 0.4467
| 4
| 0
| 18
| 60.44
|
|
CC12CCC1NC(=S)NC2
|
CC12CCC1NC(=S)NC2
| true
|
CC1CCC2(C)CCC2C1
|
S=C1NCC2CCC2N1
| 156.254
| 44.8654
| 0.6328
| 1
| 2
| 22
| 24.06
|
O=CC=CS(=O)(=O)C1CC1
|
O=CC=CS(=O)(=O)C1CC1
| true
|
CCCCC(C)(C)C1CC1
|
C1CC1
| 160.194
| 37.1458
| 0.2762
| 3
| 0
| 18
| 51.21
|
CN1CCC(NC1=S)=NO
|
CN1CCC(=NO)NC1=S
| false
|
CCC1CCC(C)C(C)C1
|
N=C1CCNC(=S)N1
| 159.214
| 42.2022
| -0.0159
| 3
| 2
| 19
| 47.86
|
CCC#CCCS(C)(=O)=O
|
CCC#CCCS(C)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 160.238
| 42.3948
| 0.8345
| 2
| 0
| 22
| 34.14
|
|
C=CCOS(=O)(=O)C1CO1
|
C=CCOS(=O)(=O)C1CO1
| true
|
CCCCC(C)(C)C1CC1
|
C1CO1
| 164.182
| 34.8088
| -0.1249
| 4
| 0
| 18
| 55.9
|
S1C=NC(=C1)C1=CC=NS1
|
c1cc(-c2cscn2)sn1
| false
|
C1CCC(C2CCCC2)C1
|
c1cc(-c2cscn2)sn1
| 168.246
| 43.222
| 2.2666
| 4
| 0
| 14
| 25.78
|
CN=C1NN=C(S1)C(C)C
|
CN=c1[nH]nc(C(C)C)s1
| false
|
CCC1CCC(C(C)C)C1
|
N=c1[nH]ncs1
| 157.242
| 42.0407
| 1.1251
| 3
| 1
| 21
| 41.04
|
NC(=S)N1OC(C=C)C=C1
|
C=CC1C=CN(C(N)=S)O1
| false
|
CCC1CCC(C(C)C)C1
|
C1=CNOC1
| 156.21
| 42.8344
| 0.5455
| 2
| 1
| 18
| 38.49
|
CC1=CC(=N)N(O)S1(=O)=O
|
CC1=CC(=N)N(O)S1(=O)=O
| true
|
CC1CC(C)C(C)(C)C1C
|
N=C1C=CS(=O)(=O)N1
| 162.17
| 34.029
| -0.09793
| 4
| 2
| 16
| 81.46
|
ClC1=CN=CC(OC=C)=C1
|
C=COc1cncc(Cl)c1
| false
|
CCCC1CCCC(C)C1
|
c1ccncc1
| 155.584
| 40.072
| 2.2573
| 2
| 0
| 16
| 22.12
|
CC1CCS(=O)(=O)C1(C)C
|
CC1CCS(=O)(=O)C1(C)C
| true
|
CC1CCC(C)(C)C1(C)C
|
O=S1(=O)CCCC1
| 162.254
| 41.6468
| 1.2196
| 2
| 0
| 24
| 34.14
|
CCC#CC1=NC(=N)SN1
|
CCC#Cc1nc(=N)s[nH]1
| false
|
CCCCC1CCC(C)C1
|
N=c1nc[nH]s1
| 153.21
| 39.4884
| 0.71217
| 3
| 2
| 17
| 52.53
|
CC1OCC2=C1SC(=O)N2
|
CC1OCc2[nH]c(=O)sc21
| false
|
CC1CC2CCC(C)C2C1
|
O=c1[nH]c2c(s1)COC2
| 157.194
| 38.1437
| 1.0276
| 3
| 1
| 17
| 42.09
|
CC1=NOC(=C1Cl)[N+]([O-])=O
|
Cc1noc([N+](=O)[O-])c1Cl
| false
|
CC(C)C1CCC(C)C1C
|
c1cnoc1
| 162.532
| 32.9044
| 1.54462
| 4
| 0
| 13
| 69.17
|
ClC1=CN(C=C)N=CC1=O
|
C=Cn1cc(Cl)c(=O)cn1
| false
|
CCC1CCC(C)C(C)C1
|
O=c1cc[nH]nc1
| 156.572
| 39.894
| 0.9972
| 3
| 0
| 15
| 34.89
|
CNNC1=NSC=C1C#C
|
C#Cc1csnc1NNC
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 153.21
| 42.7314
| 0.6707
| 4
| 2
| 17
| 36.95
|
NC1=CS(=O)(=O)C=CCO1
|
NC1=CS(=O)(=O)C=CCO1
| true
|
CC1CCCCC(C)(C)C1
|
O=S1(=O)C=CCOC=C1
| 161.182
| 36.2822
| -0.2973
| 4
| 1
| 17
| 69.39
|
NC(=N)C(=C)S(=O)(=O)C#C
|
C#CS(=O)(=O)C(=C)C(=N)N
| false
|
CCC(C)(C)C(C)C(C)C
| 158.182
| 38.8069
| -0.55843
| 3
| 2
| 16
| 84.01
|
|
CC1CN(C)N(C)S1(=O)=O
|
CC1CN(C)N(C)S1(=O)=O
| true
|
CC1CC(C)C(C)(C)C1C
|
O=S1(=O)CCNN1
| 164.23
| 38.7748
| -0.5031
| 3
| 0
| 22
| 40.62
|
CCN1SC(=O)C(=C1)C#N
|
CCn1cc(C#N)c(=O)s1
| false
|
CCC1CC(C)C(CC)C1
|
O=c1cc[nH]s1
| 154.194
| 38.968
| 0.80138
| 4
| 0
| 16
| 45.79
|
CNN=C1NC(C=O)=CS1
|
CNN=c1[nH]c(C=O)cs1
| false
|
CCCC1CCC(CC)C1
|
N=c1[nH]ccs1
| 157.198
| 38.6799
| -0.0762
| 4
| 2
| 17
| 57.25
|
CN=C1N(N)SC=C1C=C
|
C=Cc1csn(N)c1=NC
| false
|
CCC1CCC(C)C1CC
|
N=c1ccs[nH]1
| 155.226
| 44.0374
| 0.4369
| 4
| 1
| 19
| 43.31
|
CCON(C=N)S(C)(=O)=O
|
CCON(C=N)S(C)(=O)=O
| true
|
CCCC(CC)C(C)(C)C
| 166.202
| 37.0925
| -0.19343
| 4
| 1
| 20
| 70.46
|
|
C=C1COC2=CC(=O)SN12
|
C=C1COc2cc(=O)sn21
| false
|
CC1CC2CCC(C)C2C1
|
C=C1COc2cc(=O)sn21
| 155.178
| 39.404
| 0.7729
| 4
| 0
| 15
| 31.23
|
COC1=NS(=O)(=O)C=C1N
|
COC1=NS(=O)(=O)C=C1N
| true
|
CCC1CC(C)(C)CC1C
|
O=S1(=O)C=CC=N1
| 162.17
| 35.6342
| -0.8252
| 4
| 1
| 16
| 81.75
|
CCC1=CC(=C)S(=O)(=O)O1
|
C=C1C=C(CC)OS1(=O)=O
| false
|
CCC1CC(C)C(C)(C)C1
|
C=C1C=COS1(=O)=O
| 160.194
| 37.5188
| 1.154
| 3
| 0
| 18
| 43.37
|
CC1CCN=C2SC=CN12
|
CC1CCN=C2SC=CN21
| false
|
CC1CCCC2CCCC12
|
C1=CN2CCCN=C2S1
| 154.238
| 44.951
| 1.6546
| 3
| 0
| 20
| 15.6
|
S=C1NCCC2=CCNN12
|
S=C1NCCC2=CCNN12
| true
|
CC1CCCC2CCCC12
|
S=C1NCCC2=CCNN12
| 155.226
| 43.1424
| -0.0313
| 2
| 2
| 19
| 27.3
|
S=C1NC2C(N1)C2C1CO1
|
S=C1NC2C(N1)C2C1CO1
| true
|
CC1CC2C(C1)C2C1CC1
|
S=C1NC2C(N1)C2C1CO1
| 156.21
| 39.6754
| -0.7701
| 2
| 2
| 18
| 36.59
|
C=CC(C#C)S(=O)(=O)C=O
|
C#CC(C=C)S(=O)(=O)C=O
| false
|
CCC(CC)C(C)(C)CC
| 158.178
| 38.4883
| -0.2208
| 3
| 0
| 16
| 51.21
|
|
O=CCC1=CSC=C1C#C
|
C#Cc1cscc1CC=O
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 150.202
| 42.022
| 1.4708
| 2
| 0
| 16
| 17.07
|
NCC(O)CC1=NN=CS1
|
NCC(O)Cc1nncs1
| false
|
CCC(C)CC1CCCC1
|
c1nncs1
| 159.214
| 38.6742
| -0.5998
| 5
| 2
| 19
| 72.03
|
N#CCCOC1=CC=CS1
|
N#CCCOc1cccs1
| false
|
CCCCCC1CCCC1
|
c1ccsc1
| 153.206
| 40.044
| 2.04058
| 3
| 0
| 17
| 33.02
|
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