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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=C(N)NC(=O)S1(=O)=O
|
CC1=C(N)NC(=O)S1(=O)=O
| true
|
CC1CC(C)C(C)(C)C1C
|
O=C1NC=CS1(=O)=O
| 162.17
| 34.3389
| -0.7279
| 4
| 2
| 16
| 89.26
|
C=C(C=O)N1SC=CC1=O
|
C=C(C=O)n1sccc1=O
| false
|
CCC(C)C1CCCC1C
|
O=c1ccs[nH]1
| 155.178
| 39.973
| 0.5794
| 4
| 0
| 15
| 39.07
|
NC(=S)NCC1=CCOC1
|
NC(=S)NCC1=CCOC1
| true
|
CC(C)CCC1CCCC1
|
C1=CCOC1
| 158.226
| 43.6901
| -0.2238
| 2
| 2
| 20
| 47.28
|
CC(C)NC1=CSN=C1C
|
Cc1nscc1NC(C)C
| false
|
CC(C)CC1CCCC1C
|
c1cnsc1
| 156.254
| 45.6097
| 2.27182
| 3
| 1
| 22
| 24.92
|
CCC1(C)COS(=O)(=O)C1
|
CCC1(C)COS(=O)(=O)C1
| true
|
CCC1(C)CCC(C)(C)C1
|
O=S1(=O)CCCO1
| 164.226
| 38.1368
| 0.7627
| 3
| 0
| 22
| 43.37
|
CC1=C(C#C)C(Cl)=CN1N
|
C#Cc1c(Cl)cn(N)c1C
| false
|
CCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 154.6
| 42.2644
| 1.14502
| 2
| 1
| 17
| 30.95
|
CC1CC2=C(C1)N=C(C)S2
|
Cc1nc2c(s1)CC(C)C2
| false
|
CC1CC2CC(C)CC2C1
|
c1nc2c(s1)CCC2
| 153.25
| 43.423
| 2.18622
| 2
| 0
| 21
| 12.89
|
NC(=O)C1=C(N)C(N)=CS1
|
NC(=O)c1scc(N)c1N
| false
|
CC(C)C1CCC(C)C1C
|
c1ccsc1
| 157.198
| 41.6617
| 0.0114
| 4
| 3
| 17
| 95.13
|
C=CC1=CN=C2SC=NN12
|
C=Cc1cnc2scnn12
| false
|
CCC1CCC2CCCC12
|
c1cn2ncsc2n1
| 151.194
| 40.955
| 1.4338
| 4
| 0
| 15
| 30.19
|
CC(=C)C1=NC(=NS1)C#N
|
C=C(C)c1nc(C#N)ns1
| false
|
CCC1CCC(C(C)C)C1
|
c1ncsn1
| 151.194
| 39.332
| 1.44288
| 4
| 0
| 15
| 49.57
|
CC1=CC(COC=O)=NS1
|
Cc1cc(COC=O)ns1
| false
|
CCCCC1CCC(C)C1
|
c1cnsc1
| 157.194
| 37.704
| 1.12452
| 4
| 0
| 17
| 39.19
|
CC12CC1S(=O)(=O)NNC2
|
CC12CNNS(=O)(=O)C1C2
| false
|
CC1(C)CCCC2(C)CC12
|
O=S1(=O)NNCC2CC21
| 162.214
| 36.5702
| -0.7974
| 3
| 2
| 20
| 58.2
|
NC(=N)C1=C2OCC2=CS1
|
N=C(N)c1scc2c1OC2
| false
|
CC(C)C1CCC2CCC21
|
c1scc2c1CO2
| 154.194
| 39.6671
| 0.92457
| 3
| 2
| 16
| 59.1
|
NC1=CS(=O)(=O)C(C=C)=N1
|
C=CC1=NC(N)=CS1(=O)=O
| false
|
CCC1CC(C)CC1(C)C
|
O=S1(=O)C=CN=C1
| 158.182
| 38.8222
| -0.2431
| 4
| 1
| 16
| 72.52
|
CC1CNC(=S)NN=C1C
|
CC1=NNC(=S)NCC1C
| false
|
CC1CCC(C)C(C)CC1
|
S=C1NCCC=NN1
| 157.242
| 46.0094
| 0.4761
| 2
| 2
| 21
| 36.42
|
CC1=C(C#C)C(NO)=NS1
|
C#Cc1c(NO)nsc1C
| false
|
CCC1CCC(C)C1CC
|
c1cnsc1
| 154.194
| 40.1952
| 1.23392
| 4
| 2
| 16
| 45.15
|
NCS(=O)(=O)OCC1CN1
|
NCS(=O)(=O)OCC1CN1
| true
|
CCC(C)(C)CCC1CC1
|
C1CN1
| 166.202
| 35.7169
| -1.7792
| 5
| 2
| 20
| 91.33
|
CCC=CC1=NC=C(O)S1
|
CCC=Cc1ncc(O)s1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 155.222
| 43.1038
| 2.2719
| 3
| 1
| 19
| 33.12
|
C=NNS(=O)(=O)C1CCC1
|
C=NNS(=O)(=O)C1CCC1
| true
|
CCCC(C)(C)C1CCC1
|
C1CCC1
| 162.214
| 39.2435
| 0.0739
| 3
| 1
| 20
| 58.53
|
OS(=O)(=O)C1CN(C1)C=N
|
N=CN1CC(S(=O)(=O)O)C1
| false
|
CCC1CC(C(C)(C)C)C1
|
C1CNC1
| 164.186
| 35.6933
| -0.83453
| 3
| 2
| 18
| 81.46
|
CCS(=O)(=O)COC=CC
|
CC=COCS(=O)(=O)CC
| false
|
CCCCCC(C)(C)CC
| 164.226
| 40.2268
| 0.9288
| 3
| 0
| 22
| 43.37
|
|
OC1=C(O)C(=CS1)C1CN1
|
Oc1scc(C2CN2)c1O
| false
|
CC1CCC(C2CC2)C1C
|
c1cc(C2CN2)cs1
| 157.194
| 38.3923
| 0.8036
| 4
| 3
| 17
| 62.4
|
NC(=S)N1C=CC2CCN12
|
NC(=S)N1C=CC2CCN21
| false
|
CC(C)C1CCC2CCC21
|
C1=CC2CCN2N1
| 155.226
| 42.8754
| 0.0486
| 2
| 1
| 19
| 32.5
|
CCC1=C(Cl)C=NC=C1Cl
|
CCc1c(Cl)cncc1Cl
| false
|
CCC1C(C)CCCC1C
|
c1ccncc1
| 176.046
| 43.635
| 2.9508
| 1
| 0
| 17
| 12.89
|
O=S1(=O)CC2CNC2CO1
|
O=S1(=O)CC2CNC2CO1
| true
|
CC1(C)CCC2CCC2C1
|
O=S1(=O)CC2CNC2CO1
| 163.198
| 35.0195
| -1.0656
| 4
| 1
| 19
| 55.4
|
C=CC1=NC(=CS1)N1CC1
|
C=Cc1nc(N2CC2)cs1
| false
|
CCC1CCC(C2CC2)C1
|
c1nc(N2CC2)cs1
| 152.222
| 44.418
| 1.6061
| 3
| 0
| 18
| 15.9
|
N=C1SNC2=C1NC2C#N
|
N#CC1Nc2c1[nH]sc2=N
| false
|
CCC1CC2C(C)CCC12
|
N=c1s[nH]c2c1NC2
| 152.182
| 36.5011
| 0.54585
| 4
| 3
| 14
| 75.46
|
CC1CNCC2=C1C=NS2
|
CC1CNCc2sncc21
| false
|
CC1CCCC2CCCC12
|
c1nsc2c1CCNC2
| 154.238
| 42.2357
| 1.3498
| 3
| 1
| 20
| 24.92
|
CNS(=O)(=O)C=CC=CC
|
CC=CC=CS(=O)(=O)NC
| false
|
CCCCCC(C)(C)CC
| 161.226
| 41.9335
| 0.6254
| 2
| 1
| 21
| 46.17
|
|
CN1N=C(CS1(=O)=O)C#C
|
C#CC1=NN(C)S(=O)(=O)C1
| false
|
CCC1CC(C)C(C)(C)C1
|
O=S1(=O)CC=NN1
| 158.182
| 37.8178
| -0.7492
| 3
| 0
| 16
| 49.74
|
N=C1SN2OC3CC3C2=N1
|
N=c1nc2n(s1)OC1CC21
| false
|
CC1CC2CC3CC3C2C1
|
N=c1nc2n(s1)OC1CC21
| 155.182
| 33.6847
| -0.27783
| 5
| 1
| 15
| 50.9
|
OC1=C(N=CS1)C(=C)C#N
|
C=C(C#N)c1ncsc1O
| false
|
CCC(C)C1CCCC1C
|
c1cscn1
| 152.178
| 38.4258
| 1.38548
| 4
| 1
| 14
| 56.91
|
S=C1NOC2CC2C=CN1
|
S=C1NC=CC2CC2ON1
| false
|
CC1CCCC2CC2CC1
|
S=C1NC=CC2CC2ON1
| 156.21
| 40.9894
| 0.2979
| 2
| 2
| 18
| 33.29
|
OS(=O)(=O)C=C1CC=CO1
|
O=S(=O)(O)C=C1CC=CO1
| false
|
CC(C)(C)CC1CCCC1
|
C=C1CC=CO1
| 162.166
| 34.4736
| 0.6496
| 3
| 1
| 16
| 63.6
|
O=C1C2CC1S(=O)(=O)C2=O
|
O=C1C2CC1S(=O)(=O)C2=O
| true
|
CC1C2CC1C(C)(C)C2C
|
O=C1C2CC1S(=O)(=O)C2=O
| 160.15
| 30.8288
| -1.101
| 4
| 0
| 14
| 68.28
|
N=C1SC(C=O)=C2CCN12
|
N=c1sc(C=O)c2n1CC2
| false
|
CCC1CC(C)C2CCC12
|
N=c1scc2n1CC2
| 154.194
| 37.2552
| 0.39767
| 4
| 1
| 16
| 45.85
|
CC1CN(C(N)=S)C(=O)C1
|
CC1CC(=O)N(C(N)=S)C1
| false
|
CC1CC(C)C(C(C)C)C1
|
O=C1CCCN1
| 158.226
| 42.2794
| 0.0984
| 2
| 1
| 20
| 46.33
|
ClC1=CNC(C=C)=CC1=O
|
C=Cc1cc(=O)c(Cl)c[nH]1
| false
|
CCC1CCC(C)C(C)C1
|
O=c1cc[nH]cc1
| 155.584
| 42.1637
| 1.6713
| 1
| 1
| 16
| 32.86
|
CC(C)=C1OC=NS1(=O)=O
|
CC(C)=C1OC=NS1(=O)=O
| true
|
CC(C)C1CCCC1(C)C
|
C=C1OC=NS1(=O)=O
| 161.182
| 36.8708
| 0.6261
| 3
| 0
| 17
| 55.73
|
OC1=C(Cl)C(=O)C=NC=C1
|
O=c1cnccc(O)c1Cl
| false
|
CC1CCCCC(C)C1C
|
O=c1ccccnc1
| 157.556
| 37.1818
| 0.8008
| 3
| 1
| 14
| 50.19
|
CC1=CC(Cl)=C(O)C(N)=N1
|
Cc1cc(Cl)c(O)c(N)n1
| false
|
CC1CC(C)C(C)C(C)C1
|
c1ccncc1
| 158.588
| 40.0612
| 1.33122
| 3
| 2
| 17
| 59.14
|
CCNC(=S)NNCC=O
|
CCNC(=S)NNCC=O
| true
|
CCCCCC(C)CCC
| 161.23
| 43.4771
| -0.8261
| 3
| 3
| 21
| 53.16
|
|
CCNS(=O)(=O)CCOC
|
CCNS(=O)(=O)CCOC
| true
|
CCCCC(C)(C)CCC
| 167.23
| 39.3395
| -0.4279
| 3
| 1
| 23
| 55.4
|
|
OCC1=CC(=O)NC=C1Cl
|
O=c1cc(CO)c(Cl)c[nH]1
| false
|
CCC1CC(C)CCC1C
|
O=c1cccc[nH]1
| 159.572
| 37.9955
| 0.5206
| 2
| 2
| 16
| 53.09
|
NCC12NC1CNS2(=O)=O
|
NCC12NC1CNS2(=O)=O
| true
|
CCC12CC1CCC2(C)C
|
O=S1(=O)NCC2NC21
| 163.202
| 35.6316
| -2.4538
| 4
| 3
| 19
| 94.13
|
C=CC=C1N=CNS1(=O)=O
|
C=CC=C1N=CNS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
C=C1N=CNS1(=O)=O
| 158.182
| 38.8275
| -0.0249
| 3
| 1
| 16
| 58.53
|
OCC1=C(SC(=N)N1)C#C
|
C#Cc1sc(=N)[nH]c1CO
| false
|
CCC1CC(C)CC1CC
|
N=c1[nH]ccs1
| 154.194
| 38.3822
| 0.02927
| 3
| 3
| 16
| 59.87
|
NS(=O)(=O)C#CC(O)C=C
|
C=CC(O)C#CS(N)(=O)=O
| false
|
CCC(C)CCC(C)(C)C
| 161.182
| 37.087
| -1.2173
| 3
| 2
| 17
| 80.39
|
|
CNN1C(=C)C=CNC1=S
|
C=C1C=CNC(=S)N1NC
| false
|
CCC1C(C)CCCC1C
|
C=C1C=CNC(=S)N1
| 155.226
| 44.9124
| 0.3383
| 2
| 2
| 19
| 27.3
|
CN1C=C(Cl)C(C)=NC1=O
|
Cc1nc(=O)n(C)cc1Cl
| false
|
CC1CC(C)C(C)CC1C
|
O=c1nccc[nH]1
| 158.588
| 39.225
| 0.74212
| 3
| 0
| 17
| 34.89
|
C=CC1=NN(N=C)C(=O)S1
|
C=Cc1nn(N=C)c(=O)s1
| false
|
CCC1CC(C)C(CC)C1
|
O=c1[nH]ncs1
| 155.182
| 41.412
| 0.4115
| 5
| 0
| 15
| 47.25
|
CNC(C#C)S(=O)(=O)NO
|
C#CC(NC)S(=O)(=O)NO
| false
|
CCC(CC)C(C)(C)CC
| 164.186
| 35.5227
| -1.5263
| 4
| 3
| 18
| 78.43
|
|
CCON=C1N=CSN1C
|
CCON=c1ncsn1C
| false
|
CCCCC1CCCC1C
|
N=c1ncs[nH]1
| 159.214
| 38.274
| 0.3338
| 5
| 0
| 19
| 39.41
|
CCC1CCC1S(O)(=O)=O
|
CCC1CCC1S(=O)(=O)O
| false
|
CCC1CCC1C(C)(C)C
|
C1CCC1
| 164.226
| 38.3516
| 1.0628
| 2
| 1
| 22
| 54.37
|
C=C1NC(=S)NCCCO1
|
C=C1NC(=S)NCCCO1
| true
|
CC1CCCCCC(C)C1
|
C=C1NC(=S)NCCCO1
| 158.226
| 43.4454
| 0.342
| 2
| 2
| 20
| 33.29
|
CCC(=C)C1CS(=O)(=O)O1
|
C=C(CC)C1CS(=O)(=O)O1
| false
|
CCC(C)C1CC(C)(C)C1
|
O=S1(=O)CCO1
| 162.21
| 38.0908
| 0.6812
| 3
| 0
| 20
| 43.37
|
OS(=O)(=O)C=C1CCOC1
|
O=S(=O)(O)C=C1CCOC1
| false
|
CC(C)(C)CC1CCCC1
|
C=C1CCOC1
| 164.182
| 35.0676
| 0.1784
| 3
| 1
| 18
| 63.6
|
CCCNC1=C(C)N=CS1
|
CCCNc1scnc1C
| false
|
CCCCC1CCCC1C
|
c1cscn1
| 156.254
| 45.6317
| 2.27342
| 3
| 1
| 22
| 24.92
|
OCC=C1CCS(=O)(=O)N1
|
O=S1(=O)CCC(=CCO)N1
| false
|
CCCC1CCC(C)(C)C1
|
C=C1CCS(=O)(=O)N1
| 163.198
| 36.7083
| -0.8143
| 3
| 2
| 19
| 66.4
|
NC1=C2C(CO)NC2=CS1
|
Nc1scc2c1C(CO)N2
| false
|
CCC1CC2CCC(C)C12
|
c1scc2c1CN2
| 156.21
| 42.1809
| 0.7892
| 4
| 3
| 18
| 58.28
|
O=C1SNC2=C1C1NC1C2
|
O=c1s[nH]c2c1C1NC1C2
| false
|
CC1CCC2CC3CC3C12
|
O=c1s[nH]c2c1C1NC1C2
| 154.194
| 38.3084
| 0.0054
| 3
| 2
| 16
| 54.8
|
CNC(C)=NC1=CSC=C1
|
CNC(C)=Nc1ccsc1
| false
|
CCC(C)CC1CCCC1
|
c1ccsc1
| 154.238
| 46.1477
| 2.0174
| 2
| 1
| 20
| 24.39
|
CC(=O)CC1=CNC(=O)S1
|
CC(=O)Cc1c[nH]c(=O)s1
| false
|
CC(C)CC1CCC(C)C1
|
O=c1[nH]ccs1
| 157.194
| 39.3247
| 0.5679
| 3
| 1
| 17
| 49.93
|
CC(N)(CO)C1=CSC=C1
|
CC(N)(CO)c1ccsc1
| false
|
CCC(C)(C)C1CCCC1
|
c1ccsc1
| 157.238
| 42.9442
| 0.9143
| 3
| 2
| 21
| 46.25
|
CCC(C=O)N(C)C(N)=S
|
CCC(C=O)N(C)C(N)=S
| true
|
CCC(CC)C(C)C(C)C
| 160.242
| 44.6914
| 0.1393
| 2
| 1
| 22
| 46.33
|
|
CC1(CC1)N1C=CC(Cl)=C1
|
CC1(n2ccc(Cl)c2)CC1
| false
|
CC1CCC(C2(C)CC2)C1
|
c1ccn(C2CC2)c1
| 155.628
| 42.324
| 2.6505
| 1
| 0
| 20
| 4.93
|
CCC1=CSC(CC#C)=N1
|
C#CCc1nc(CC)cs1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 151.234
| 44.029
| 1.8812
| 2
| 0
| 19
| 12.89
|
OCC1=NSC(NC=N)=C1
|
N=CNc1cc(CO)ns1
| false
|
CCCC1CCC(CC)C1
|
c1cnsc1
| 157.198
| 40.4432
| 0.65437
| 4
| 3
| 17
| 69
|
C=CC1C(=O)CNS1(=O)=O
|
C=CC1C(=O)CNS1(=O)=O
| true
|
CCC1C(C)CCC1(C)C
|
O=C1CNS(=O)(=O)C1
| 161.182
| 35.9145
| -0.9569
| 3
| 1
| 17
| 63.24
|
C=C(CC#N)C1=NSN=N1
|
C=C(CC#N)c1nnsn1
| false
|
CCCC(C)C1CCCC1
|
c1nnsn1
| 152.182
| 36.968
| 0.85998
| 5
| 0
| 14
| 62.46
|
NC(=S)NC(=N)C=CC=O
|
N=C(C=CC=O)NC(N)=S
| false
|
CCCCC(C)CC(C)C
| 157.198
| 42.8518
| -0.44803
| 3
| 3
| 17
| 78.97
|
|
CCN1C2C(O)C2NC1=S
|
CCN1C(=S)NC2C(O)C21
| false
|
CCC1C(C)CC2C(C)C12
|
S=C1NC2CC2N1
| 158.226
| 41.6965
| -0.6919
| 2
| 2
| 20
| 35.5
|
CCC(C)C1=CSC=C1Cl
|
CCC(C)c1cscc1Cl
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 174.696
| 48.035
| 3.915
| 1
| 0
| 21
| 0
|
CCC(=CC)S(=O)(=O)OC
|
CC=C(CC)S(=O)(=O)OC
| false
|
CCC(CC)C(C)(C)CC
| 164.226
| 39.9768
| 1.2764
| 3
| 0
| 22
| 43.37
|
|
CCCCOC1=CSC=N1
|
CCCCOc1cscn1
| false
|
CCCCCC1CCCC1
|
c1cscn1
| 157.238
| 42.517
| 2.322
| 3
| 0
| 21
| 22.12
|
C=C1CCC2NS(=O)(=O)C12
|
C=C1CCC2NS(=O)(=O)C12
| true
|
CC1CCC2CC(C)(C)C12
|
C=C1CCC2NS(=O)(=O)C12
| 159.21
| 38.0055
| 0.0066
| 2
| 1
| 19
| 46.17
|
CC1=CC(=CS1)C#CCN
|
Cc1cc(C#CCN)cs1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 151.234
| 44.9884
| 1.36672
| 2
| 1
| 19
| 26.02
|
CC=C1CCOS(=O)(=O)N1
|
CC=C1CCOS(=O)(=O)N1
| true
|
CCC1CCCC(C)(C)C1
|
C=C1CCOS(=O)(=O)N1
| 163.198
| 36.3815
| 0.1449
| 3
| 1
| 19
| 55.4
|
CNN1C(CS1(=O)=O)C=C
|
C=CC1CS(=O)(=O)N1NC
| false
|
CCC1CC(C)(C)C1CC
|
O=S1(=O)CCN1
| 162.214
| 38.6705
| -0.6792
| 3
| 1
| 20
| 49.41
|
CON1SC2=NN=CC2=C1
|
COn1cc2cnnc-2s1
| false
|
CCC1CC2CCCC2C1
|
c1nnc2s[nH]cc1-2
| 155.182
| 37.025
| 0.5028
| 5
| 0
| 15
| 39.94
|
O=S1(=O)C2CC(C#N)C1O2
|
N#CC1CC2OC1S2(=O)=O
| false
|
CCC1CC2CC1C2(C)C
|
O=S1(=O)C2CCC1O2
| 159.166
| 31.3008
| -0.37292
| 4
| 0
| 15
| 67.16
|
CCCCN1CS(=O)(=O)C1
|
CCCCN1CS(=O)(=O)C1
| true
|
CCCCC1CC(C)(C)C1
|
O=S1(=O)CNC1
| 163.242
| 40.2678
| 0.4319
| 3
| 0
| 23
| 37.38
|
C(NC1=NC=CS1)C1CC1
|
c1csc(NCC2CC2)n1
| false
|
C1CCC(CCC2CC2)C1
|
c1csc(NCC2CC2)n1
| 154.238
| 43.3277
| 1.965
| 3
| 1
| 20
| 24.92
|
NC(=O)NC1=CC(N)=CS1
|
NC(=O)Nc1cc(N)cs1
| false
|
CC(C)CC1CCC(C)C1
|
c1ccsc1
| 157.198
| 41.9375
| 0.8209
| 3
| 3
| 17
| 81.14
|
OCC#CC1=CC(=O)SN1
|
O=c1cc(C#CCO)[nH]s1
| false
|
CCCCC1CCC(C)C1
|
O=c1cc[nH]s1
| 155.178
| 38.9035
| -0.2198
| 3
| 2
| 15
| 53.09
|
O=C(C#C)N1SC(=O)C=C1
|
C#CC(=O)n1ccc(=O)s1
| false
|
CCC(C)C1CCC(C)C1
|
O=c1cc[nH]s1
| 153.162
| 38.0385
| 0.1832
| 4
| 0
| 13
| 39.07
|
CON1C(CS1(=O)=O)C#C
|
C#CC1CS(=O)(=O)N1OC
| false
|
CCC1CC(C)(C)C1CC
|
O=S1(=O)CCN1
| 161.182
| 35.2558
| -0.805
| 3
| 0
| 17
| 46.61
|
N=NC1=C2C=CSC2=CN1
|
N=Nc1[nH]cc2sccc12
| false
|
CCC1CCC2CCCC12
|
c1cc2c[nH]cc2s1
| 151.194
| 40.9834
| 2.89187
| 3
| 2
| 15
| 52
|
OCC#CS(=O)(=O)CC#N
|
N#CCS(=O)(=O)C#CCO
| false
|
CCCCC(C)(C)CCC
| 159.166
| 34.2616
| -1.12202
| 4
| 1
| 15
| 78.16
|
|
O=S1(=O)CCC(ON1)C#C
|
C#CC1CCS(=O)(=O)NO1
| false
|
CCC1CCC(C)(C)CC1
|
O=S1(=O)CCCON1
| 161.182
| 35.2455
| -0.7571
| 3
| 1
| 17
| 55.4
|
NC(=NCC=C)S(O)(=O)=O
|
C=CCN=C(N)S(=O)(=O)O
| false
|
CCCCC(C)C(C)(C)C
| 164.186
| 38.235
| -0.6251
| 3
| 2
| 18
| 92.75
|
|
CCOC1=C(N)C=C(C)S1
|
CCOc1sc(C)cc1N
| false
|
CCCC1CC(C)CC1C
|
c1ccsc1
| 157.238
| 44.6374
| 2.03742
| 3
| 1
| 21
| 35.25
|
CC1NC1CC1=CC=CS1
|
CC1NC1Cc1cccs1
| false
|
CC1CC1CC1CCCC1
|
c1csc(CC2CN2)c1
| 153.25
| 44.4087
| 1.6509
| 2
| 1
| 21
| 21.94
|
CN1N=C(C=C)C(Cl)=C1N
|
C=Cc1nn(C)c(N)c1Cl
| false
|
CCC1CC(C)C(C)C1C
|
c1cn[nH]c1
| 157.604
| 42.7214
| 1.2987
| 3
| 1
| 18
| 43.84
|
CC(NC(=S)NN)=CCO
|
CC(=CCO)NC(=S)NN
| false
|
CCCC(C)CC(C)CC
| 161.23
| 43.8996
| -0.7797
| 3
| 4
| 21
| 70.31
|
|
CC(CS(N)(=O)=O)N=CN
|
CC(CS(N)(=O)=O)N=CN
| true
|
CCCC(C)CC(C)(C)C
| 165.218
| 40.1156
| -1.3496
| 3
| 2
| 21
| 98.54
|
|
CC1=C(OC=C1Cl)C1CO1
|
Cc1c(Cl)coc1C1CO1
| false
|
CC1CCC(C2CC2)C1C
|
c1coc(C2CO2)c1
| 158.584
| 37.148
| 2.31272
| 2
| 0
| 17
| 25.67
|
ON=CC=CC1=CN=NS1
|
ON=CC=Cc1cnns1
| false
|
CCCCCC1CCCC1
|
c1csnn1
| 155.182
| 39.2215
| 1.0113
| 5
| 1
| 15
| 58.37
|
CC1=NSC(=C1)C(N)CN
|
Cc1cc(C(N)CN)sn1
| false
|
CCC(C)C1CCC(C)C1
|
c1cnsc1
| 157.242
| 42.8338
| 0.41002
| 4
| 2
| 21
| 64.93
|
CC1=CC(Cl)=C(Cl)C(=O)N1
|
Cc1cc(Cl)c(Cl)c(=O)[nH]1
| false
|
CC1CC(C)C(C)C(C)C1
|
O=c1cccc[nH]1
| 178.018
| 41.8197
| 1.99012
| 1
| 1
| 15
| 32.86
|
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