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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CNS(=O)(=O)NC(=C)OC
|
C=C(NS(=O)(=O)NC)OC
| false
|
CCC(C)CC(C)(C)CC
| 166.202
| 37.2642
| -0.8422
| 3
| 2
| 20
| 67.43
|
|
NC=C1COC(=C)S1(=O)=O
|
C=C1OCC(=CN)S1(=O)=O
| false
|
CCC1CCC(C)C1(C)C
|
C=C1COC(=C)S1(=O)=O
| 161.182
| 36.2822
| -0.2973
| 4
| 1
| 17
| 69.39
|
N=C1SNC(CCC#C)=N1
|
C#CCCc1nc(=N)s[nH]1
| false
|
CCCCC1CCC(C)C1
|
N=c1nc[nH]s1
| 153.21
| 39.4734
| 0.51647
| 3
| 2
| 17
| 52.53
|
CC1=C(O)SC(N1)=NN=C
|
C=NN=c1[nH]c(C)c(O)s1
| false
|
CCCC1CC(C)C(C)C1
|
N=c1[nH]ccs1
| 157.198
| 40.1835
| 0.60652
| 4
| 2
| 17
| 60.74
|
N=C1N=NOC2=CSC=C12
|
N=c1nnoc2cscc12
| false
|
CC1CCCC2CCCC12
|
N=c1nnoc2cscc12
| 153.166
| 35.5357
| 0.76377
| 5
| 1
| 13
| 62.77
|
CC(CC1CN1)S(C)(=O)=O
|
CC(CC1CN1)S(C)(=O)=O
| true
|
CC(CC1CC1)C(C)(C)C
|
C1CN1
| 163.242
| 40.7135
| -0.2186
| 3
| 1
| 23
| 56.08
|
CCCC1=NSC(C)=C1N
|
CCCc1nsc(C)c1N
| false
|
CCCC1CCC(C)C1C
|
c1cnsc1
| 156.254
| 45.2584
| 1.98622
| 3
| 1
| 22
| 38.91
|
CC1=NC2=C(S1)C=NNC2
|
Cc1nc2c(s1)C=NNC2
| false
|
CC1CC2CCCCC2C1
|
C1=NNCc2ncsc21
| 153.21
| 41.2847
| 0.88862
| 4
| 1
| 17
| 37.28
|
CC1COC=CNS1(=O)=O
|
CC1COC=CNS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
O=S1(=O)CCOC=CN1
| 163.198
| 36.6095
| -0.2043
| 3
| 1
| 19
| 55.4
|
NC1CC(C1)S(=O)(=O)NO
|
NC1CC(S(=O)(=O)NO)C1
| false
|
CCC(C)(C)C1CC(C)C1
|
C1CCC1
| 166.202
| 34.8394
| -1.2153
| 4
| 3
| 20
| 92.42
|
CC(C)CCC1=CC=NS1
|
CC(C)CCc1ccns1
| false
|
CC(C)CCC1CCCC1
|
c1cnsc1
| 155.266
| 45.273
| 2.7317
| 2
| 0
| 23
| 12.89
|
OC(=O)C1=C(C=NS1)C#C
|
C#Cc1cnsc1C(=O)O
| false
|
CCC1CCCC1C(C)C
|
c1cnsc1
| 153.162
| 37.0083
| 0.8226
| 3
| 1
| 13
| 50.19
|
NC1=NSC=C1CCC=O
|
Nc1nscc1CCC=O
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 156.21
| 40.9114
| 0.8568
| 4
| 1
| 18
| 55.98
|
CCN(C=NN)S(C)(=O)=O
|
CCN(C=NN)S(C)(=O)=O
| true
|
CCCC(CC)C(C)(C)C
| 165.218
| 39.9032
| -0.8301
| 4
| 1
| 21
| 75.76
|
|
CN(C)C(=N)C1=CN=CS1
|
CN(C)C(=N)c1cncs1
| false
|
CC(C)C(C)C1CCCC1
|
c1cscn1
| 155.226
| 42.6297
| 1.03007
| 3
| 1
| 19
| 39.98
|
CC(C)C1=NSC(C=O)=N1
|
CC(C)c1nsc(C=O)n1
| false
|
CCC1CCC(C(C)C)C1
|
c1ncsn1
| 156.21
| 39.3855
| 1.474
| 4
| 0
| 18
| 42.85
|
CCCNC1=CSC(O)=C1
|
CCCNc1csc(O)c1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 157.238
| 44.7645
| 2.2756
| 3
| 2
| 21
| 32.26
|
CCS(=O)(=O)NN=C(C)N
|
CCS(=O)(=O)NN=C(C)N
| true
|
CCC(C)(C)CCC(C)C
| 165.218
| 39.8929
| -0.7822
| 3
| 2
| 21
| 84.55
|
|
CC(O)C1=C(N)C(Cl)=CS1
|
CC(O)c1scc(Cl)c1N
| false
|
CC(C)C1CCC(C)C1C
|
c1ccsc1
| 177.656
| 44.3752
| 2.037
| 3
| 2
| 18
| 46.25
|
CC1CCOS(=O)(=O)N1N
|
CC1CCOS(=O)(=O)N1N
| true
|
CC1CCCC(C)(C)C1C
|
O=S1(=O)NCCCO1
| 166.202
| 34.9772
| -0.7843
| 4
| 1
| 20
| 72.63
|
CN=C1SN2NC=CC2=C1
|
CN=c1cc2cc[nH]n2s1
| false
|
CCC1CC2CCCC2C1
|
N=c1cc2cc[nH]n2s1
| 153.21
| 41.1117
| 0.8594
| 3
| 1
| 17
| 32.56
|
CC1(C)CS(=O)(=O)NN=C1
|
CC1(C)C=NNS(=O)(=O)C1
| false
|
CC1(C)CCCC(C)(C)C1
|
O=S1(=O)CCC=NN1
| 162.214
| 39.1955
| -0.0686
| 3
| 1
| 20
| 58.53
|
CC1=NC(=O)C2=CSN=C12
|
CC1=NC(=O)c2csnc21
| false
|
CC1CC(C)C2CCCC12
|
O=C1N=Cc2nscc21
| 152.178
| 38.6555
| 1.1059
| 3
| 0
| 14
| 42.32
|
C=CC12CN1C(=S)NNC2
|
C=CC12CNNC(=S)N1C2
| false
|
CCC12CCCC(C)C1C2
|
S=C1NNCC2CN12
| 155.226
| 43.3704
| -0.3805
| 2
| 2
| 19
| 27.07
|
CN1C=NC2=C1SC=C2O
|
Cn1cnc2c(O)csc21
| false
|
CC1CCC2C(C)CCC12
|
c1nc2ccsc2[nH]1
| 154.194
| 40.2558
| 1.3404
| 4
| 1
| 16
| 38.05
|
OCC1CCS(=O)(=O)CC1
|
O=S1(=O)CCC(CO)CC1
| false
|
CCC1CCC(C)(C)CC1
|
O=S1(=O)CCCCC1
| 164.226
| 38.4636
| -0.1965
| 3
| 1
| 22
| 54.37
|
CN=C1OCS(=O)(=O)N1C
|
CN=C1OCS(=O)(=O)N1C
| true
|
CCC1CCC(C)(C)C1C
|
N=C1NS(=O)(=O)CO1
| 164.186
| 35.9938
| -0.7785
| 4
| 0
| 18
| 58.97
|
CC1NCC2=C1SC(=N)N2
|
CC1NCc2[nH]c(=N)sc21
| false
|
CC1CC2CCC(C)C2C1
|
N=c1[nH]c2c(s1)CNC2
| 155.226
| 39.7791
| 0.71987
| 3
| 3
| 19
| 51.67
|
CC1=C(O)N2SC=NC2=N1
|
Cc1nc2ncsn2c1O
| false
|
CC1CC2CCCC2C1C
|
c1cn2scnc2n1
| 155.182
| 37.2658
| 0.80482
| 5
| 1
| 15
| 50.42
|
CCNNS(=O)(=O)C1CC1
|
CCNNS(=O)(=O)C1CC1
| true
|
CCCCC(C)(C)C1CC1
|
C1CC1
| 164.23
| 38.7542
| -0.4073
| 3
| 2
| 22
| 58.2
|
CC1=NC(=N)SN1CC=C
|
C=CCn1sc(=N)nc1C
| false
|
CCCC1CC(C)CC1C
|
N=c1nc[nH]s1
| 155.226
| 40.8927
| 0.91849
| 4
| 1
| 19
| 41.67
|
O=CC1C=CC2=C1N=NS2
|
O=CC1C=Cc2snnc21
| false
|
CCC1CCC2CCCC12
|
C1=Cc2snnc2C1
| 152.178
| 37.748
| 0.8474
| 4
| 0
| 14
| 42.85
|
CC1=CSC(CC(N)=N)=N1
|
Cc1csc(CC(=N)N)n1
| false
|
CC(C)CC1CCC(C)C1
|
c1cscn1
| 155.226
| 42.4691
| 0.92999
| 3
| 2
| 19
| 62.76
|
NC(=S)NCC1NC1CO
|
NC(=S)NCC1NC1CO
| true
|
CCC1CC1CCC(C)C
|
C1CN1
| 161.23
| 42.5856
| -1.8477
| 3
| 4
| 21
| 80.22
|
O=S1(=O)CC2CC(N1)C=C2
|
O=S1(=O)CC2C=CC(C2)N1
| false
|
CC1(C)CC2CCC(C2)C1
|
O=S1(=O)CC2C=CC(C2)N1
| 159.21
| 37.9575
| -0.1359
| 2
| 1
| 19
| 46.17
|
C=C1C2CC(C=C2)S1(=O)=O
|
C=C1C2C=CC(C2)S1(=O)=O
| false
|
CC1C2CCC(C2)C1(C)C
|
C=C1C2C=CC(C2)S1(=O)=O
| 156.206
| 39.0948
| 0.8732
| 2
| 0
| 18
| 34.14
|
O=S1(=O)CCC1C1CCN1
|
O=S1(=O)CCC1C1CCN1
| true
|
CC1(C)CCC1C1CCC1
|
O=S1(=O)CCC1C1CCN1
| 161.226
| 38.5995
| -0.4646
| 3
| 1
| 21
| 46.17
|
O=C1CC2CC2S(=O)(=O)C1
|
O=C1CC2CC2S(=O)(=O)C1
| true
|
CC1CC2CC2C(C)(C)C1
|
O=C1CC2CC2S(=O)(=O)C1
| 160.194
| 35.3058
| -0.2375
| 3
| 0
| 18
| 51.21
|
OC1=C(CC=C)SC(=O)N1
|
C=CCc1sc(=O)[nH]c1O
| false
|
CCCC1CC(C)CC1C
|
O=c1[nH]ccs1
| 157.194
| 40.5055
| 0.8705
| 3
| 2
| 17
| 53.09
|
CC=CN(N)S(=O)(=O)CO
|
CC=CN(N)S(=O)(=O)CO
| true
|
CCCC(C)C(C)(C)CC
| 166.202
| 36.846
| -1.0247
| 4
| 2
| 20
| 83.63
|
|
CC(=C)OC1=CC(C)=CS1
|
C=C(C)Oc1cc(C)cs1
| false
|
CC(C)CC1CCC(C)C1
|
c1ccsc1
| 154.234
| 44.498
| 2.96892
| 2
| 0
| 20
| 9.23
|
OC1=CN2C=CSC2=C1Cl
|
Oc1cn2ccsc2c1Cl
| false
|
CC1CC2CCCC2C1C
|
c1cc2sccn2c1
| 173.624
| 41.9488
| 2.3598
| 3
| 1
| 14
| 24.64
|
C1C=CC(=C1)C1=NC=CS1
|
C1=CC(c2nccs2)=CC1
| false
|
C1CCC(C2CCCC2)C1
|
C1=CC(c2nccs2)=CC1
| 149.218
| 43.848
| 2.4864
| 2
| 0
| 17
| 12.89
|
O=S1(=O)NC2C=CC=C2N1
|
O=S1(=O)NC2=CC=CC2N1
| false
|
CC1(C)CC2CCCC2C1
|
O=S1(=O)NC2=CC=CC2N1
| 158.182
| 36.2022
| -0.7537
| 2
| 2
| 16
| 58.2
|
CC1=CSN=C1C#CCO
|
Cc1csnc1C#CCO
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 153.206
| 40.8148
| 0.79532
| 3
| 1
| 17
| 33.12
|
NS(=O)(=O)C1(CC#C)CO1
|
C#CCC1(S(N)(=O)=O)CO1
| false
|
CCCC1(C(C)(C)C)CC1
|
C1CO1
| 161.182
| 35.2402
| -0.9753
| 3
| 1
| 17
| 72.69
|
CCNC1=C(SN=N1)C=O
|
CCNc1nnsc1C=O
| false
|
CCCC1CCCC1CC
|
c1csnn1
| 157.198
| 39.4602
| 0.7824
| 5
| 1
| 17
| 54.88
|
C1CC(=NO1)C1=CSN=N1
|
c1snnc1C1=NOCC1
| false
|
C1CCC(C2CCCC2)C1
|
c1snnc1C1=NOCC1
| 155.182
| 37.015
| 0.6625
| 5
| 0
| 15
| 47.37
|
CNN1C(C)C(=O)NC1=S
|
CNN1C(=S)NC(=O)C1C
| false
|
CCC1C(C)CC(C)C1C
|
O=C1CNC(=S)N1
| 159.214
| 41.1014
| -0.774
| 3
| 2
| 19
| 44.37
|
CCC=NNS(=O)(=O)C#C
|
C#CS(=O)(=O)NN=CCC
| false
|
CCCCCC(C)(C)CC
| 160.198
| 39.6715
| -0.1077
| 3
| 1
| 18
| 58.53
|
|
NS(=O)(=O)C(CC#C)C#N
|
C#CCC(C#N)S(N)(=O)=O
| false
|
CCCC(CC)C(C)(C)C
| 158.182
| 35.9582
| -0.80962
| 3
| 1
| 16
| 83.95
|
|
CON(C)S(=O)(=O)C(C)C
|
CON(C)S(=O)(=O)C(C)C
| true
|
CCC(C)C(C)(C)C(C)C
| 167.23
| 38.8278
| 0.2178
| 3
| 0
| 23
| 46.61
|
|
CNCC1=CC=CC=C1Cl
|
CNCc1ccccc1Cl
| false
|
CCCC1CCCCC1C
|
c1ccccc1
| 155.628
| 44.2157
| 2.0594
| 1
| 1
| 20
| 12.03
|
CC1=NS(=O)(=O)NC1=CN
|
CC1=NS(=O)(=O)NC1=CN
| true
|
CCC1CC(C)(C)CC1C
|
C=C1C=NS(=O)(=O)N1
| 161.186
| 37.4349
| -0.9046
| 3
| 2
| 17
| 84.55
|
CC1=C(C=C(O)S1)C1CO1
|
Cc1sc(O)cc1C1CO1
| false
|
CC1CC(C)C(C2CC2)C1
|
c1cc(C2CO2)cs1
| 156.206
| 39.4138
| 1.83342
| 3
| 1
| 18
| 32.76
|
CCC#CS(=O)(=O)C(O)=O
|
CCC#CS(=O)(=O)C(=O)O
| false
|
CCCCC(C)(C)C(C)C
| 162.166
| 35.0116
| 0.4501
| 3
| 1
| 16
| 71.44
|
|
CC1=CC2=C(CN2)C=C1Cl
|
Cc1cc2c(cc1Cl)CN2
| false
|
CC1CC2CCC2CC1C
|
c1ccc2c(c1)CN2
| 153.612
| 43.5157
| 2.57392
| 1
| 1
| 18
| 12.03
|
CC(O)C1C(C)N1C(N)=S
|
CC(O)C1C(C)N1C(N)=S
| true
|
CC(C)C1C(C)C1C(C)C
|
C1CN1
| 160.242
| 43.5552
| -0.3165
| 2
| 2
| 22
| 49.26
|
NC=CS(=O)(=O)CN=CN
|
NC=CS(=O)(=O)CN=CN
| true
|
CCCCC(C)(C)CCC
| 163.202
| 39.7936
| -1.2244
| 4
| 2
| 19
| 98.54
|
|
CC1=C(CCCO)C=NS1
|
Cc1sncc1CCCO
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 157.238
| 42.2578
| 1.37642
| 3
| 1
| 21
| 33.12
|
CC1CCC1(N)S(N)(=O)=O
|
CC1CCC1(N)S(N)(=O)=O
| true
|
CC1CCC1(C)C(C)(C)C
|
C1CCC1
| 164.23
| 38.4236
| -0.6402
| 3
| 2
| 22
| 86.18
|
ONC(=S)N1CC=CCN1
|
ONC(=S)N1CC=CCN1
| true
|
CCC(C)C1CCCCC1
|
C1=CCNNC1
| 159.214
| 41.3689
| -0.3735
| 3
| 3
| 19
| 47.53
|
NN=C1CC(=C)S(=O)(=O)N1
|
C=C1CC(=NN)NS1(=O)=O
| false
|
CCC1CC(C)C(C)(C)C1
|
C=C1CC(=N)NS1(=O)=O
| 161.186
| 37.4349
| -0.9046
| 4
| 2
| 17
| 84.55
|
C(OC1=NSC=C1)C1CO1
|
c1cc(OCC2CO2)ns1
| false
|
C1CCC(CCC2CC2)C1
|
c1cc(OCC2CO2)ns1
| 157.194
| 37.349
| 0.9207
| 4
| 0
| 17
| 34.65
|
CC1=CSC=C1N(N)C=N
|
Cc1cscc1N(N)C=N
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 155.226
| 44.5061
| 1.34369
| 3
| 2
| 19
| 53.11
|
CC1=NSC(C=CC#N)=N1
|
Cc1nsc(C=CC#N)n1
| false
|
CCCCC1CCC(C)C1
|
c1ncsn1
| 151.194
| 39.293
| 1.3833
| 4
| 0
| 15
| 49.57
|
O=C1NC2=CSC=C2CO1
|
O=C1Nc2cscc2CO1
| false
|
CC1CCC2CCCC2C1
|
O=C1Nc2cscc2CO1
| 155.178
| 38.1267
| 1.8102
| 3
| 1
| 15
| 38.33
|
C1CCC2=C(OC1)SN=C2
|
c1nsc2c1CCCCO2
| false
|
C1CCC2CCCC2CC1
|
c1nsc2c1CCCCO2
| 155.222
| 40.547
| 1.8582
| 3
| 0
| 19
| 22.12
|
CS(=O)(=O)N1CCC(O)C1
|
CS(=O)(=O)N1CCC(O)C1
| true
|
CC1CCC(C(C)(C)C)C1
|
C1CCNC1
| 165.214
| 37.0406
| -0.9874
| 3
| 1
| 21
| 57.61
|
CC12CCC1CCS2(=O)=O
|
CC12CCC1CCS2(=O)=O
| true
|
CC1(C)CCC2CCC21C
|
O=S1(=O)CCC2CCC21
| 160.238
| 39.5328
| 0.9736
| 2
| 0
| 22
| 34.14
|
OCC1=NC=C(Cl)C=C1Cl
|
OCc1ncc(Cl)cc1Cl
| false
|
CCC1CCC(C)CC1C
|
c1ccncc1
| 178.018
| 40.1798
| 1.8807
| 2
| 1
| 15
| 33.12
|
CNC1=C(C)SC=C1OC
|
CNc1c(OC)csc1C
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 157.238
| 45.1547
| 2.10682
| 3
| 1
| 21
| 21.26
|
NCC#CC1=NNSC1=O
|
NCC#Cc1n[nH]sc1=O
| false
|
CCCCC1CCCC1C
|
O=c1cn[nH]s1
| 155.182
| 38.6671
| -0.8584
| 4
| 2
| 15
| 71.77
|
CC(N)CN(C)C(=S)NO
|
CC(N)CN(C)C(=S)NO
| true
|
CCC(C)C(C)CC(C)C
| 163.246
| 43.7996
| -0.4709
| 3
| 3
| 23
| 61.52
|
|
CN=C1CCOS(=O)(=O)N1
|
CN=C1CCOS(=O)(=O)N1
| true
|
CCC1CCCC(C)(C)C1
|
N=C1CCOS(=O)(=O)N1
| 164.186
| 35.9835
| -0.7306
| 4
| 1
| 18
| 67.76
|
NCC1=C(N)SC(N)=C1Cl
|
NCc1c(N)sc(N)c1Cl
| false
|
CCC1C(C)CC(C)C1C
|
c1ccsc1
| 177.66
| 46.0452
| 1.0246
| 4
| 3
| 18
| 78.06
|
ClC1=CN=C2CCNC2=C1
|
Clc1cnc2c(c1)NCC2
| false
|
CC1CCC2CCCC2C1
|
c1cnc2c(c1)NCC2
| 154.6
| 41.4407
| 1.703
| 2
| 1
| 17
| 24.92
|
CC=CC1=C(CN)SC=N1
|
CC=Cc1ncsc1CN
| false
|
CCCC1CCCC1CC
|
c1cscn1
| 154.238
| 44.7134
| 1.6349
| 3
| 1
| 20
| 38.91
|
COC1=C(C)SN=C1CN
|
COc1c(CN)nsc1C
| false
|
CCC1CCC(C)C1CC
|
c1cnsc1
| 158.226
| 41.2944
| 0.91882
| 4
| 1
| 20
| 48.14
|
CN1CCC=CN(O)C1=S
|
CN1CCC=CN(O)C1=S
| true
|
CC1CCCCC(C)C1C
|
S=C1NC=CCCN1
| 158.226
| 42.6105
| 0.8117
| 2
| 1
| 20
| 26.71
|
CC1CC2=CNSC2=NO1
|
CC1CC2=CNSC2=NO1
| true
|
CC1CCC2CCCC2C1
|
C1=C2CCON=C2SN1
| 156.21
| 41.4087
| 1.244
| 4
| 1
| 18
| 33.62
|
NC(C1(O)CC1)S(N)(=O)=O
|
NC(C1(O)CC1)S(N)(=O)=O
| true
|
CC(C(C)(C)C)C1(C)CC1
|
C1CC1
| 166.202
| 35.2664
| -1.9154
| 4
| 3
| 20
| 106.41
|
NCCC1=C(N)SC=C1N
|
NCCc1c(N)csc1N
| false
|
CCCC1C(C)CCC1C
|
c1ccsc1
| 157.242
| 45.9022
| 0.4137
| 4
| 3
| 21
| 78.06
|
C=CC1CC2=CSC(=O)N12
|
C=CC1Cc2csc(=O)n21
| false
|
CCC1CC2CCC(C)C12
|
O=c1scc2n1CC2
| 153.206
| 41.517
| 1.193
| 3
| 0
| 17
| 22
|
ClC1=C2CCN2C=C1C=O
|
O=Cc1cn2c(c1Cl)CC2
| false
|
CCC1CC2CCC2C1C
|
c1cc2n(c1)CC2
| 155.584
| 38.5335
| 1.5101
| 2
| 0
| 16
| 22
|
C=CS(=O)(=O)C1=NC=CN1
|
C=CS(=O)(=O)c1ncc[nH]1
| false
|
CCC(C)(C)C1CCCC1
|
c1c[nH]cn1
| 158.182
| 35.9705
| 0.3269
| 3
| 1
| 16
| 62.82
|
ClC1=CNC(ONC=N)=C1
|
N=CNOc1cc(Cl)c[nH]1
| false
|
CCCCC1CCC(C)C1
|
c1cc[nH]c1
| 159.576
| 38.3501
| 1.15857
| 2
| 3
| 16
| 60.9
|
S=C1NC2C(N1)C2N1CC1
|
S=C1NC2C(N1)C2N1CC1
| true
|
CC1CC2C(C1)C2C1CC1
|
S=C1NC2C(N1)C2N1CC1
| 155.226
| 41.8064
| -1.1009
| 2
| 2
| 19
| 27.07
|
COCC(O)C1=CSN=C1
|
COCC(O)c1cnsc1
| false
|
CCCC(C)C1CCCC1
|
c1cnsc1
| 159.21
| 38.9498
| 0.8229
| 4
| 1
| 19
| 42.35
|
NC1CNS(=O)(=O)C=CC1
|
NC1CC=CS(=O)(=O)NC1
| false
|
CC1CCCC(C)(C)CC1
|
O=S1(=O)C=CCCCN1
| 162.214
| 38.6549
| -0.8495
| 3
| 2
| 20
| 72.19
|
N#CC1NC1C1=NSC=N1
|
N#CC1NC1c1ncsn1
| false
|
CCC1CC1C1CCCC1
|
c1nc(C2CN2)ns1
| 152.182
| 35.1867
| 0.07458
| 5
| 1
| 14
| 71.51
|
CN1C(CONC1=S)C#C
|
C#CC1CONC(=S)N1C
| false
|
CCC1CCCC(C)C1C
|
S=C1NCCON1
| 156.21
| 42.0697
| -0.2603
| 2
| 1
| 18
| 24.5
|
CN=C1SN=CN1CC=C
|
C=CCn1cnsc1=NC
| false
|
CCCC1CCCC1CC
|
N=c1[nH]cns1
| 155.226
| 41.788
| 0.6611
| 4
| 0
| 19
| 30.18
|
OC1=C(SN=C1)C1CCN1
|
Oc1cnsc1C1CCN1
| false
|
CC1CCCC1C1CCC1
|
c1cc(C2CCN2)sn1
| 156.21
| 39.1395
| 0.8831
| 4
| 2
| 18
| 45.15
|
CCN(C(N)=S)C(=N)CO
|
CCN(C(=N)CO)C(N)=S
| false
|
CCC(C)C(CC)C(C)C
| 161.23
| 43.9779
| -0.47853
| 3
| 3
| 21
| 73.34
|
|
O=S1(=O)CCC2(CCO2)C1
|
O=S1(=O)CCC2(CCO2)C1
| true
|
CC1(C)CCC2(CCC2)C1
|
O=S1(=O)CCC2(CCO2)C1
| 162.21
| 36.5708
| -0.036
| 3
| 0
| 20
| 43.37
|
CC1=NN=CC(Cl)=C1C#N
|
Cc1nncc(Cl)c1C#N
| false
|
CCC1C(C)CCCC1C
|
c1ccnnc1
| 153.572
| 36.494
| 1.3101
| 3
| 0
| 14
| 49.57
|
CCNC1=NC(C=O)=CS1
|
CCNc1nc(C=O)cs1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 156.21
| 41.6652
| 1.3874
| 4
| 1
| 18
| 41.99
|
CCC1=C(C)C=C(S1)C=C
|
C=Cc1cc(C)c(CC)s1
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 152.262
| 48.525
| 3.26192
| 1
| 0
| 22
| 0
|
NCC#CCONC(N)=S
|
NCC#CCONC(N)=S
| true
|
CCCCCCCC(C)C
| 159.214
| 42.7035
| -1.2867
| 3
| 3
| 19
| 73.3
|
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