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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OCS(=O)(=O)C1CNN=C1
|
O=S(=O)(CO)C1C=NNC1
| false
|
CCC(C)(C)C1CCCC1
|
C1=NNCC1
| 164.186
| 36.2883
| -1.6914
| 5
| 2
| 18
| 78.76
|
OC1C2NC2C2=C1C=NS2
|
OC1c2cnsc2C2NC12
| false
|
CC1C2CCCC2C2CC12
|
c1nsc2c1CC1NC21
| 154.194
| 36.7385
| 0.203
| 4
| 2
| 16
| 55.06
|
O=CS(=O)(=O)N=CN1CC1
|
O=CS(=O)(=O)N=CN1CC1
| true
|
CCC(C)(C)CCC1CC1
|
C1CN1
| 162.17
| 35.7353
| -1.1497
| 3
| 0
| 16
| 66.58
|
CNC1=C(SC=C1C)C=C
|
C=Cc1scc(C)c1NC
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 153.25
| 48.6937
| 2.74122
| 2
| 1
| 21
| 12.03
|
OC1CC2=CSC(O)=C2C1
|
Oc1scc2c1CC(O)C2
| false
|
CC1CC2CCC(C)C2C1
|
c1scc2c1CCC2
| 156.206
| 39.3986
| 0.9132
| 3
| 2
| 18
| 40.46
|
O=S1(=O)C2OC2CC1C#N
|
N#CC1CC2OC2S1(=O)=O
| false
|
CCC1CC2CC2C1(C)C
|
O=S1(=O)CCC2OC21
| 159.166
| 31.5988
| -0.57802
| 4
| 0
| 15
| 70.46
|
CC=CCC(C)S(C)(=O)=O
|
CC=CCC(C)S(C)(=O)=O
| true
|
CCCCC(C)C(C)(C)C
| 162.254
| 43.7368
| 1.3857
| 2
| 0
| 24
| 34.14
|
|
CNCC1=CC(=CS1)C#N
|
CNCc1cc(C#N)cs1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 152.222
| 41.7977
| 1.33918
| 3
| 1
| 18
| 35.82
|
N1N=CC=C1C1=CC=NS1
|
c1cc(-c2ccns2)[nH]n1
| false
|
C1CCC(C2CCCC2)C1
|
c1cc(-c2ccns2)[nH]n1
| 151.194
| 39.6957
| 1.5332
| 3
| 1
| 15
| 41.57
|
CNC1=NSC(CC=O)=C1
|
CNc1cc(CC=O)sn1
| false
|
CCCC1CCC(CC)C1
|
c1cnsc1
| 156.21
| 41.4287
| 0.9262
| 4
| 1
| 18
| 41.99
|
CC=CCS(=O)(=O)C=CC
|
CC=CCS(=O)(=O)C=CC
| true
|
CCCCC(C)(C)CCC
| 160.238
| 43.4148
| 1.5109
| 2
| 0
| 22
| 34.14
|
|
COCS(=O)(=O)NCC#C
|
C#CCNS(=O)(=O)COC
| false
|
CCCCC(C)(C)CCC
| 163.198
| 37.6315
| -0.8571
| 3
| 1
| 19
| 55.4
|
|
O=CN1C=NCCNC1=S
|
O=CN1C=NCCNC1=S
| true
|
CCC1CCCCCC1C
|
S=C1NC=NCCN1
| 157.198
| 41.8627
| -0.6388
| 3
| 1
| 17
| 44.7
|
CC(C)C1=CSC(CO)=C1
|
CC(C)c1csc(CO)c1
| false
|
CCC1CCC(C(C)C)C1
|
c1ccsc1
| 156.25
| 44.3308
| 2.3638
| 2
| 1
| 22
| 20.23
|
CC(C)OC1=NC(C)=NS1
|
Cc1nsc(OC(C)C)n1
| false
|
CC(C)CC1CCC(C)C1
|
c1ncsn1
| 158.226
| 40.41
| 1.63372
| 4
| 0
| 20
| 35.01
|
CN1CC2=NSC(CO)=C12
|
CN1Cc2nsc(CO)c21
| false
|
CCC1CCC2CC(C)C12
|
c1snc2c1NC2
| 156.21
| 40.1438
| 0.5852
| 4
| 1
| 18
| 36.36
|
CCC1=CCCN1C(N)=S
|
CCC1=CCCN1C(N)=S
| true
|
CCC1CCCC1C(C)C
|
C1=CNCC1
| 156.254
| 46.4824
| 1.2296
| 1
| 1
| 22
| 29.26
|
CNS(=O)(=O)C(C)C(C)=C
|
C=C(C)C(C)S(=O)(=O)NC
| false
|
CCC(C)(C)C(C)C(C)C
| 163.242
| 42.2555
| 0.5002
| 2
| 1
| 23
| 46.17
|
|
CN=C1C=CSN1CCN
|
CN=c1ccsn1CCN
| false
|
CCCC1CCCC1CC
|
N=c1ccs[nH]1
| 157.242
| 42.8504
| 0.0388
| 4
| 1
| 21
| 43.31
|
CC1CS(=O)(=O)N1C(C)=O
|
CC(=O)N1C(C)CS1(=O)=O
| false
|
CC(C)C1C(C)CC1(C)C
|
O=S1(=O)CCN1
| 163.198
| 35.7688
| -0.4332
| 3
| 0
| 19
| 54.45
|
C=C1C=CC2=C1SC(=O)S2
|
C=C1C=Cc2sc(=O)sc21
| false
|
CC1CC2CCC(C)C2C1
|
C=C1C=Cc2sc(=O)sc21
| 168.242
| 46.534
| 2.2098
| 3
| 0
| 14
| 17.07
|
CN1CCN(N2CC2)C1=S
|
CN1CCN(N2CC2)C1=S
| true
|
CC1CCC(C2CC2)C1C
|
S=C1NCCN1N1CC1
| 157.242
| 43.507
| -0.2507
| 2
| 0
| 21
| 9.49
|
O=CC1NS(=O)(=O)C2CC12
|
O=CC1NS(=O)(=O)C2CC12
| true
|
CCC1CC(C)(C)C2CC12
|
O=S1(=O)NCC2CC21
| 161.182
| 33.8025
| -1.1246
| 3
| 1
| 17
| 63.24
|
OCCCCS(=O)(=O)C#N
|
N#CS(=O)(=O)CCCCO
| false
|
CCCCCC(C)(C)CC
| 163.198
| 35.7196
| -0.34522
| 4
| 1
| 19
| 78.16
|
|
CC1ONS(=O)(=O)C1C=C
|
C=CC1C(C)ONS1(=O)=O
| false
|
CCC1C(C)CCC1(C)C
|
O=S1(=O)CCON1
| 163.198
| 36.5875
| -0.2059
| 3
| 1
| 19
| 55.4
|
CS(=O)(=O)C1OCC=CO1
|
CS(=O)(=O)C1OC=CCO1
| false
|
CC(C)(C)C1CCCCC1
|
C1=COCOC1
| 164.182
| 34.8088
| -0.1249
| 4
| 0
| 18
| 52.6
|
CCC1C2NNC(=S)NC12
|
CCC1C2NNC(=S)NC12
| true
|
CCC1C2CCC(C)CC12
|
S=C1NNC2CC2N1
| 157.242
| 43.3621
| -0.2543
| 2
| 3
| 21
| 36.09
|
NNC(=S)NC1CC1C=C
|
C=CC1CC1NC(=S)NN
| false
|
CCC(C)CC1CC1CC
|
C1CC1
| 157.242
| 45.1488
| -0.1013
| 2
| 3
| 21
| 50.08
|
OC1=CC(Cl)=CC(=O)C=C1
|
O=c1ccc(O)cc(Cl)c1
| false
|
CC1CCC(C)CC(C)C1
|
O=c1cccccc1
| 156.568
| 39.3868
| 1.4058
| 2
| 1
| 15
| 37.3
|
CC1=C(N)C=C(OC=C)S1
|
C=COc1cc(N)c(C)s1
| false
|
CCCC1CC(C)C(C)C1
|
c1ccsc1
| 155.222
| 44.2934
| 2.16102
| 3
| 1
| 19
| 35.25
|
ClC1=C(SN=C1C=C)C=C
|
C=Cc1nsc(C=C)c1Cl
| false
|
CCC1CCC(CC)C1C
|
c1cnsc1
| 171.652
| 47.306
| 3.0825
| 2
| 0
| 16
| 12.89
|
CCC1CC1(O)S(O)(=O)=O
|
CCC1CC1(O)S(=O)(=O)O
| false
|
CCC1CC1(C)C(C)(C)C
|
C1CC1
| 166.198
| 34.8964
| -0.0073
| 3
| 2
| 20
| 74.6
|
CC1=NC(C#C)=C(S1)C#C
|
C#Cc1nc(C)sc1C#C
| false
|
CCC1CC(C)CC1CC
|
c1cscn1
| 147.202
| 42.721
| 1.41412
| 2
| 0
| 15
| 12.89
|
CC12OS(=O)(=O)C1OC=C2
|
CC12C=COC1S(=O)(=O)O2
| false
|
CC1(C)CC2(C)CCCC12
|
O=S1(=O)OC2C=COC21
| 162.166
| 32.4228
| -0.0249
| 4
| 0
| 16
| 52.6
|
NC1=C2C=CON2C=C1Cl
|
Nc1c(Cl)cn2occc12
| false
|
CC1CC2CCCC2C1C
|
c1cc2ccon2c1
| 156.572
| 39.0854
| 1.7679
| 3
| 1
| 15
| 43.57
|
CCCN1CCOS1(=O)=O
|
CCCN1CCOS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)NCCO1
| 165.214
| 36.7358
| -0.0266
| 3
| 0
| 21
| 46.61
|
CC(NC1=NSN=C1)C#N
|
CC(C#N)Nc1cnsn1
| false
|
CCC(C)CC1CCCC1
|
c1cnsn1
| 154.198
| 38.6067
| 0.86208
| 5
| 1
| 16
| 61.6
|
CS(=O)(=O)C1NCC2CC12
|
CS(=O)(=O)C1NCC2CC21
| false
|
CC(C)(C)C1CCC2CC21
|
C1NCC2CC12
| 161.226
| 38.2315
| -0.4036
| 3
| 1
| 21
| 46.17
|
ClC1=CSC2=C1C=NC2=N
|
N=C1N=Cc2c(Cl)csc21
| false
|
CC1CCC2C(C)CCC12
|
N=C1N=Cc2ccsc21
| 170.624
| 43.7517
| 2.15937
| 2
| 1
| 13
| 36.21
|
O=CCS(=O)(=O)NCC#C
|
C#CCNS(=O)(=O)CC=O
| false
|
CCCCC(C)(C)CCC
| 161.182
| 36.6865
| -1.2621
| 3
| 1
| 17
| 63.24
|
|
OC1=C2CNC(C=C2)=C1Cl
|
Oc1c2ccc(c1Cl)NC2
| false
|
CC1C2CCC(CC2)C1C
|
c1cc2ccc1CN2
| 155.584
| 40.4435
| 1.9711
| 2
| 2
| 16
| 32.26
|
CN(NC1=CSC=N1)C=O
|
CN(C=O)Nc1cscn1
| false
|
CCC(C)CC1CCCC1
|
c1cscn1
| 157.198
| 39.5637
| 0.5582
| 4
| 1
| 17
| 45.23
|
COC1=CNC2=NSC=C12
|
COc1c[nH]c2nscc12
| false
|
CCC1CCC2CCCC12
|
c1cc2csnc2[nH]1
| 154.194
| 40.5227
| 1.633
| 3
| 1
| 16
| 37.91
|
CC1=CSC=C1CNC=O
|
Cc1cscc1CNC=O
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 155.222
| 41.9597
| 1.30252
| 2
| 1
| 19
| 29.1
|
CC(C)OC1=C(N)SC=N1
|
CC(C)Oc1ncsc1N
| false
|
CC(C)CC1CCCC1C
|
c1cscn1
| 158.226
| 42.2904
| 1.5125
| 4
| 1
| 20
| 48.14
|
C=CC1OCS(=O)(=O)CO1
|
C=CC1OCS(=O)(=O)CO1
| true
|
CCC1CCC(C)(C)CC1
|
O=S1(=O)COCOC1
| 164.182
| 34.8088
| -0.1249
| 4
| 0
| 18
| 52.6
|
NC1C(=O)NC2=C1C=CS2
|
NC1C(=O)Nc2sccc21
| false
|
CC1CC2CCCC2C1C
|
O=C1Cc2ccsc2N1
| 154.194
| 39.8771
| 0.7
| 3
| 2
| 16
| 55.12
|
OC1=CN=NC(=N)C=C1Cl
|
N=c1cc(Cl)c(O)cnn1
| false
|
CC1CCCC(C)C(C)C1
|
N=c1ccccnn1
| 157.56
| 34.5615
| 0.31507
| 4
| 2
| 14
| 69.86
|
C1CC1C=CC1=NN=NS1
|
C(=CC1CC1)c1nnns1
| false
|
C1CCC(CCC2CC2)C1
|
C(=CC1CC1)c1nnns1
| 153.21
| 39.462
| 1.3563
| 4
| 0
| 17
| 38.67
|
O=C1C2(CC2)CCS1(=O)=O
|
O=C1C2(CC2)CCS1(=O)=O
| true
|
CC1C(C)(C)CCC12CC2
|
O=C1C2(CC2)CCS1(=O)=O
| 160.194
| 35.0778
| 0.1117
| 3
| 0
| 18
| 51.21
|
O=C1NSC(C=CC#C)=N1
|
C#CC=Cc1nc(=O)[nH]s1
| false
|
CCCCC1CCC(C)C1
|
O=c1ncs[nH]1
| 152.178
| 40.6017
| 0.4778
| 3
| 1
| 14
| 45.75
|
CC#CC1=C(N)SC(=N)N1
|
CC#Cc1[nH]c(=N)sc1N
| false
|
CCCC1CC(C)CC1C
|
N=c1[nH]ccs1
| 153.21
| 41.4888
| 0.50927
| 3
| 3
| 17
| 65.66
|
O=C1NC(=S)NN2CCC12
|
O=C1NC(=S)NN2CCC12
| true
|
CC1CC(C)C2CCC2C1
|
O=C1NC(=S)NN2CCC12
| 157.198
| 38.9874
| -1.02
| 3
| 2
| 17
| 44.37
|
COS(=O)(=O)C(=C)C(C)N
|
C=C(C(C)N)S(=O)(=O)OC
| false
|
CCC(C)(C)C(C)C(C)C
| 165.214
| 38.7182
| -0.1765
| 4
| 1
| 21
| 69.39
|
|
CN1CC2(CO2)S(=O)(=O)C1
|
CN1CC2(CO2)S(=O)(=O)C1
| true
|
CC1CC(C)(C)C2(CC2)C1
|
O=S1(=O)CNCC12CO2
| 163.198
| 35.0998
| -0.9694
| 4
| 0
| 19
| 49.91
|
O=CC1OC1C1=NC=CS1
|
O=CC1OC1c1nccs1
| false
|
CCC1CC1C1CCCC1
|
c1csc(C2CO2)n1
| 155.178
| 35.792
| 0.7819
| 4
| 0
| 15
| 42.49
|
COS(=O)(=O)C=CCC#C
|
C#CCC=CS(=O)(=O)OC
| false
|
CCCCCC(C)(C)CC
| 160.194
| 38.5188
| 0.4996
| 3
| 0
| 18
| 43.37
|
|
CN(C=C)C(=S)NCC=C
|
C=CCNC(=S)N(C)C=C
| false
|
CCCCC(C)C(C)CC
| 156.254
| 48.7577
| 1.1222
| 1
| 1
| 22
| 15.27
|
|
NS(=O)(=O)C1(CC=C)CO1
|
C=CCC1(S(N)(=O)=O)CO1
| false
|
CCCC1(C(C)(C)C)CC1
|
C1CO1
| 163.198
| 36.6042
| -0.4225
| 3
| 1
| 19
| 72.69
|
OC1C=CN2C1CNC2=S
|
OC1C=CN2C(=S)NCC12
| false
|
CC1CCC2C(C)CCC12
|
S=C1NCC2CC=CN12
| 156.21
| 41.3745
| -0.5667
| 2
| 2
| 18
| 35.5
|
OCC1CC2=NSC=C2O1
|
OCC1Cc2nscc2O1
| false
|
CCC1CC2CCCC2C1
|
c1snc2c1OCC2
| 157.194
| 37.3198
| 0.4389
| 4
| 1
| 17
| 42.35
|
CNCC1=NN(C)C(=O)S1
|
CNCc1nn(C)c(=O)s1
| false
|
CCCC1CC(C)C(C)C1
|
O=c1[nH]ncs1
| 159.214
| 40.1187
| -0.4388
| 5
| 1
| 19
| 46.92
|
CNC(=S)N1C=COC=C1
|
CNC(=S)N1C=COC=C1
| true
|
CCC(C)C1CCCCC1
|
C1=COC=CN1
| 156.21
| 42.8617
| 0.7653
| 2
| 1
| 18
| 24.5
|
O=CC1=CNC(=S)NC=N1
|
O=CC1=CNC(=S)NC=N1
| true
|
CCC1CCCC(C)CC1
|
S=C1NC=CN=CN1
| 155.182
| 41.5084
| -0.4673
| 3
| 2
| 15
| 53.49
|
OC1=CSN=C1C(=C)C=O
|
C=C(C=O)c1nscc1O
| false
|
CCC(C)C1CCCC1C
|
c1cnsc1
| 155.178
| 38.8768
| 1.0608
| 4
| 1
| 15
| 50.19
|
CC=NN=CS(=O)(=O)C=C
|
C=CS(=O)(=O)C=NN=CC
| false
|
CCCCCC(C)(C)CC
| 160.198
| 41.7748
| 0.5787
| 4
| 0
| 18
| 58.86
|
|
CC(NC(N)=S)C1CC1N
|
CC(NC(N)=S)C1CC1N
| true
|
CC(C)CC(C)C1CC1C
|
C1CC1
| 159.258
| 45.4655
| -0.4447
| 2
| 3
| 23
| 64.07
|
COC1CC2=NSC(C)=C12
|
COC1Cc2nsc(C)c21
| false
|
CCC1CC2CCC(C)C12
|
c1snc2c1CC2
| 155.222
| 40.305
| 1.69512
| 3
| 0
| 19
| 22.12
|
CCC1CC(=O)N1C(N)=S
|
CCC1CC(=O)N1C(N)=S
| true
|
CCC1CC(C)C1C(C)C
|
O=C1CCN1
| 158.226
| 42.3274
| 0.2409
| 2
| 1
| 20
| 46.33
|
S=C1NCCCCC=NN1
|
S=C1NCCCCC=NN1
| true
|
CC1CCCCCCCC1
|
S=C1NCCCCC=NN1
| 157.242
| 46.0794
| 0.6202
| 2
| 2
| 21
| 36.42
|
CC1=NOC2=C1SC(=N)N2
|
Cc1noc2[nH]c(=N)sc12
| false
|
CC1CC2CCC(C)C2C1
|
N=c1[nH]c2oncc2s1
| 155.182
| 36.8284
| 1.00529
| 4
| 2
| 15
| 65.67
|
CNC1C(C)(C)NS1(=O)=O
|
CNC1C(C)(C)NS1(=O)=O
| true
|
CCC1C(C)(C)CC1(C)C
|
O=S1(=O)CCN1
| 164.23
| 38.9822
| -0.7565
| 3
| 2
| 22
| 58.2
|
CCCS(=O)(=O)C=C(C)N
|
CCCS(=O)(=O)C=C(C)N
| true
|
CCCC(C)(C)CC(C)C
| 163.242
| 42.0222
| 0.6312
| 3
| 1
| 23
| 60.16
|
|
CC1(O)CCC2=NSC=C12
|
CC1(O)CCc2nscc21
| false
|
CC1(C)CCC2CCCC21
|
c1snc2c1CCC2
| 155.222
| 40.0058
| 1.2968
| 3
| 1
| 19
| 33.12
|
NC1=C(OC=C1Cl)C1CC1
|
Nc1c(Cl)coc1C1CC1
| false
|
CC1CCC(C2CC2)C1C
|
c1coc(C2CC2)c1
| 157.6
| 40.1054
| 2.3926
| 2
| 1
| 18
| 39.16
|
CC1(C)OS(=O)(=O)C1C#N
|
CC1(C)OS(=O)(=O)C1C#N
| true
|
CCC1C(C)(C)CC1(C)C
|
O=S1(=O)CCO1
| 161.182
| 33.4848
| 0.01718
| 4
| 0
| 17
| 67.16
|
CC1=CC2=C(NC=C2Cl)S1
|
Cc1cc2c(Cl)c[nH]c2s1
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2ccsc2[nH]1
| 171.652
| 45.9227
| 3.19122
| 1
| 1
| 16
| 15.79
|
N=CNC1=NSC(C=O)=C1
|
N=CNc1cc(C=O)sn1
| false
|
CCCC1CCC(CC)C1
|
c1cnsc1
| 155.182
| 39.9079
| 0.97457
| 4
| 2
| 15
| 65.84
|
CC1OS(=O)(=O)C1N(C)C
|
CC1OS(=O)(=O)C1N(C)C
| true
|
CC(C)C1C(C)CC1(C)C
|
O=S1(=O)CCO1
| 165.214
| 36.9418
| -0.3774
| 4
| 0
| 21
| 46.61
|
N=C1NC2=C(NCCO2)S1
|
N=c1[nH]c2c(s1)NCCO2
| false
|
CC1CC2CCCCC2C1
|
N=c1[nH]c2c(s1)NCCO2
| 157.198
| 38.5091
| 0.35997
| 4
| 3
| 17
| 60.9
|
CC1OC(C(C)=O)S1(=O)=O
|
CC(=O)C1OC(C)S1(=O)=O
| false
|
CC(C)C1CC(C)C1(C)C
|
O=S1(=O)COC1
| 164.182
| 33.9358
| -0.3075
| 4
| 0
| 18
| 60.44
|
CC1NC2=NSC(C=C)=C12
|
C=Cc1snc2c1C(C)N2
| false
|
CCC1CCC2CC(C)C12
|
c1snc2c1CN2
| 152.222
| 44.2427
| 2.2726
| 3
| 1
| 18
| 24.92
|
NS(=O)(=O)C1=NCC2CN12
|
NS(=O)(=O)C1=NCC2CN12
| true
|
CC(C)(C)C1CCC2CC21
|
C1=NCC2CN12
| 161.186
| 35.9032
| -1.6713
| 4
| 1
| 17
| 75.53
|
CC(=C)NS(=O)(=O)C1CN1
|
C=C(C)NS(=O)(=O)C1CN1
| false
|
CC(C)CC(C)(C)C1CC1
|
C1CN1
| 162.214
| 38.6602
| -0.6313
| 3
| 2
| 20
| 68.11
|
CC1C2CC3=C(N=CS3)C12
|
CC1C2Cc3scnc3C12
| false
|
CC1C2CC3CCCC3C12
|
c1nc2c(s1)CC1CC21
| 151.234
| 41.213
| 2.0487
| 2
| 0
| 19
| 12.89
|
NCC(NC(=S)NO)C=C
|
C=CC(CN)NC(=S)NO
| false
|
CCC(C)CC(CC)CC
| 161.23
| 43.6953
| -0.647
| 3
| 4
| 21
| 70.31
|
|
CN1NC(C)(C)CS1(=O)=O
|
CN1NC(C)(C)CS1(=O)=O
| true
|
CC1CC(C)(C)CC1(C)C
|
O=S1(=O)CCNN1
| 164.23
| 38.7645
| -0.4552
| 3
| 1
| 22
| 49.41
|
CC1CN1C1=CNC(=O)S1
|
CC1CN1c1c[nH]c(=O)s1
| false
|
CC1CCC(C2CC2C)C1
|
O=c1[nH]cc(N2CC2)s1
| 156.21
| 41.7477
| 0.6449
| 3
| 1
| 18
| 35.87
|
O=S1(=O)NC2CC1NN=C2
|
O=S1(=O)NC2C=NNC1C2
| false
|
CC1(C)CC2CCCC1C2
|
O=S1(=O)NC2C=NNC1C2
| 161.186
| 35.8762
| -1.4068
| 4
| 2
| 17
| 70.56
|
NC(=CC=O)C1=CN=NS1
|
NC(=CC=O)c1cnns1
| false
|
CCCC(C)C1CCCC1
|
c1csnn1
| 155.182
| 38.1374
| 0.0366
| 5
| 1
| 15
| 68.87
|
NC(=S)NOC(C=C)C=C
|
C=CC(C=C)ONC(N)=S
| false
|
CCC(CC)CCC(C)C
| 158.226
| 45.1881
| 0.4918
| 2
| 2
| 20
| 47.28
|
|
C=CC1=NSC2=C1C=NS2
|
C=Cc1nsc2sncc12
| false
|
CCC1CCC2CCCC12
|
c1nsc2sncc12
| 168.246
| 45.383
| 2.3958
| 4
| 0
| 14
| 25.78
|
S=C1NCC2=CC=CCN12
|
S=C1NCC2=CC=CCN12
| true
|
CC1CCC2CCCCC12
|
S=C1NCC2=CC=CCN12
| 152.222
| 44.5297
| 0.6302
| 1
| 1
| 18
| 15.27
|
CN1NC(C)(C)CNC1=S
|
CN1NC(C)(C)CNC1=S
| true
|
CC1CCC(C)(C)CC1C
|
S=C1NCCNN1
| 159.258
| 45.5784
| 0.0895
| 2
| 2
| 23
| 27.3
|
N#CC1=NN=C(S1)C1CN1
|
N#Cc1nnc(C2CN2)s1
| false
|
CCC1CCC(C2CC2)C1
|
c1nnc(C2CN2)s1
| 152.182
| 35.3677
| 0.05408
| 5
| 1
| 14
| 71.51
|
OS(=O)(=O)C1=CNCC1=C
|
C=C1CNC=C1S(=O)(=O)O
| false
|
CC1CCCC1C(C)(C)C
|
C=C1C=CNC1
| 161.182
| 36.7743
| -0.125
| 3
| 2
| 17
| 66.4
|
CC1=CCN(C=O)C(=S)N1
|
CC1=CCN(C=O)C(=S)N1
| true
|
CCC1CCC(C)CC1C
|
S=C1NC=CCN1
| 156.21
| 42.2607
| 0.2367
| 2
| 1
| 18
| 32.34
|
CC=C(C)C1COS1(=O)=O
|
CC=C(C)C1COS1(=O)=O
| true
|
CCC(C)C1CCC1(C)C
|
O=S1(=O)CCO1
| 162.21
| 38.0908
| 0.6812
| 3
| 0
| 20
| 43.37
|
CC1OC11CNNS1(=O)=O
|
CC1OC12CNNS2(=O)=O
| false
|
CC1CC12CCCC2(C)C
|
O=S1(=O)NNCC12CO2
| 164.186
| 33.3362
| -1.461
| 4
| 2
| 18
| 70.73
|
COC=C1NC(=S)NC1=N
|
COC=C1NC(=S)NC1=N
| true
|
CCCC1CC(C)CC1C
|
C=C1NC(=S)NC1=N
| 157.198
| 41.6881
| -0.07083
| 3
| 3
| 17
| 57.14
|
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