Dataset Viewer (First 5GB)
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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
ClC1=C(C=C)N(C=C)N=C1
|
C=Cc1c(Cl)cnn1C=C
| false
|
CCC1CCC(C)C1CC
|
c1cn[nH]c1
| 154.6
| 43.715
| 2.28
| 2
| 0
| 17
| 17.82
|
O=S1(=O)CNC(C1)C1CN1
|
O=S1(=O)CNC(C2CN2)C1
| false
|
CC1(C)CCC(C2CC2)C1
|
O=S1(=O)CNC(C2CN2)C1
| 162.214
| 37.3682
| -1.6977
| 4
| 2
| 20
| 68.11
|
CC1C2OS(=O)(=O)N(C)C12
|
CC1C2OS(=O)(=O)N(C)C12
| true
|
CC1C2CC(C)(C)C(C)C12
|
O=S1(=O)NC2CC2O1
| 163.198
| 34.5078
| -0.4199
| 3
| 0
| 19
| 46.61
|
ON1C=C(Cl)C2=C1N=CN2
|
On1cc(Cl)c2[nH]cnc21
| false
|
CC1CC(C)C2CCCC12
|
c1nc2[nH]ccc2[nH]1
| 157.56
| 36.2782
| 1.2551
| 3
| 2
| 14
| 53.84
|
ClC1=C(NSC1=N)C1CC1
|
N=c1s[nH]c(C2CC2)c1Cl
| false
|
CC1CCC(C2CC2)C1C
|
N=c1cc(C2CC2)[nH]s1
| 174.656
| 41.5094
| 2.08647
| 2
| 2
| 17
| 39.64
|
C=NNC(=S)NC(=O)C#C
|
C#CC(=O)NC(=S)NN=C
| false
|
CCCC(C)CC(C)CC
| 155.182
| 42.2584
| -0.7741
| 3
| 2
| 15
| 53.49
|
|
CC1=C2CCC(O)C2=CS1
|
Cc1scc2c1CCC2O
| false
|
CC1CCC2C(C)CCC12
|
c1scc2c1CCC2
| 154.234
| 42.3368
| 2.03612
| 2
| 1
| 20
| 20.23
|
CC1CC2=NSN=C2C1=C
|
C=C1c2nsnc2CC1C
| false
|
CC1CC2CCCC2C1C
|
C=C1CCc2nsnc21
| 152.222
| 41.811
| 1.7435
| 3
| 0
| 18
| 25.78
|
OC1=C2C=NN=CC2=NS1
|
Oc1snc2cnncc12
| false
|
CC1CCC2CCCCC12
|
c1nncc2nscc12
| 153.166
| 36.8748
| 0.7919
| 5
| 1
| 13
| 58.9
|
CN(C=C)C(=S)N(N)C=C
|
C=CN(C)C(=S)N(N)C=C
| false
|
CCC(C)C(C)C(C)CC
| 157.242
| 46.7814
| 0.6658
| 2
| 1
| 21
| 32.5
|
|
CN(N1CCCC1)C(N)=S
|
CN(C(N)=S)N1CCCC1
| false
|
CC(C)C(C)C1CCCC1
|
C1CCNC1
| 159.258
| 45.3554
| 0.1726
| 2
| 1
| 23
| 32.5
|
CN(N)C(=S)NC1(C)CC1
|
CN(N)C(=S)NC1(C)CC1
| true
|
CC(C)C(C)CC1(C)CC1
|
C1CC1
| 159.258
| 45.3231
| 0.2189
| 2
| 2
| 23
| 41.29
|
CNC(=S)NC(C)(C)C=C
|
C=CC(C)(C)NC(=S)NC
| false
|
CCC(C)CC(C)(C)CC
| 158.27
| 49.0694
| 1.0449
| 1
| 2
| 24
| 24.06
|
|
CC(=N)N1CC(N)S1(=O)=O
|
CC(=N)N1CC(N)S1(=O)=O
| true
|
CC(C)C1CC(C)C1(C)C
|
O=S1(=O)CCN1
| 163.202
| 37.0019
| -1.08623
| 4
| 2
| 19
| 87.25
|
CC1=CSC(OC2CC2)=C1
|
Cc1csc(OC2CC2)c1
| false
|
CC1CCC(CC2CC2)C1
|
c1csc(OC2CC2)c1
| 154.234
| 42.706
| 2.59772
| 2
| 0
| 20
| 9.23
|
ClC1=CC=NC=C1CC#C
|
C#CCc1cnccc1Cl
| false
|
CCCC1CCCCC1C
|
c1ccncc1
| 151.596
| 41.784
| 1.9107
| 1
| 0
| 16
| 12.89
|
NN=C1NC=C(S1)C1CO1
|
NN=c1[nH]cc(C2CO2)s1
| false
|
CCC1CCC(C2CC2)C1
|
N=c1[nH]cc(C2CO2)s1
| 157.198
| 37.1131
| -0.0781
| 4
| 2
| 17
| 66.7
|
CN1C=C2SNC(=O)C2=N1
|
Cn1cc2s[nH]c(=O)c2n1
| false
|
CC1CC2CCC(C)C2C1
|
O=c1[nH]sc2c[nH]nc12
| 155.182
| 39.2117
| 0.3231
| 4
| 1
| 15
| 50.68
|
CC=CC(C)=CS(O)(=O)=O
|
CC=CC(C)=CS(=O)(=O)O
| false
|
CCCC(C)CC(C)(C)C
| 162.21
| 40.1196
| 1.3541
| 2
| 1
| 20
| 54.37
|
|
ClC1=COC2=C1NC(=N)C2
|
N=C1Cc2occ(Cl)c2N1
| false
|
CC1CC2CCC(C)C2C1
|
N=C1Cc2occc2N1
| 156.572
| 38.7714
| 1.87827
| 2
| 2
| 15
| 49.02
|
C=CC(C#N)C1=CN=CS1
|
C=CC(C#N)c1cncs1
| false
|
CCC(CC)C1CCCC1
|
c1cscn1
| 150.206
| 40.665
| 1.93628
| 3
| 0
| 16
| 36.68
|
C(CC1=NC=CS1)N1CC1
|
c1csc(CCN2CC2)n1
| false
|
C1CCC(CCC2CC2)C1
|
c1csc(CCN2CC2)n1
| 154.238
| 42.258
| 1.0012
| 3
| 0
| 20
| 15.9
|
CCCS(=O)(=O)C1CCC1
|
CCCS(=O)(=O)C1CCC1
| true
|
CCCC(C)(C)C1CCC1
|
C1CCC1
| 162.254
| 41.7168
| 1.3637
| 2
| 0
| 24
| 34.14
|
CC=CC1=CC=C(S1)C#C
|
C#Cc1ccc(C=CC)s1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 148.23
| 46.962
| 2.7625
| 1
| 0
| 18
| 0
|
NCCCC1CN1C(N)=S
|
NCCCC1CN1C(N)=S
| true
|
CCCCC1CC1C(C)C
|
C1CN1
| 159.258
| 45.5678
| -0.3469
| 2
| 2
| 23
| 55.05
|
CC1=CC(CC=C)=C(O)S1
|
C=CCc1cc(C)sc1O
| false
|
CCCC1CC(C)CC1C
|
c1ccsc1
| 154.234
| 44.6218
| 2.49062
| 2
| 1
| 20
| 20.23
|
CN1CCN(C=C)C(=S)N1
|
C=CN1CCN(C)NC1=S
| false
|
CCC1CCC(C)CC1C
|
S=C1NCCNN1
| 157.242
| 45.2667
| 0.1668
| 2
| 1
| 21
| 18.51
|
CCOCOC1=CSC=N1
|
CCOCOc1cscn1
| false
|
CCCCCC1CCCC1
|
c1cscn1
| 159.21
| 39.235
| 1.5159
| 4
| 0
| 19
| 31.35
|
C=C1C=CCC2=CSN=C12
|
C=C1C=CCc2csnc21
| false
|
CC1CCCC2CCCC12
|
C=C1C=CCc2csnc21
| 149.218
| 43.992
| 2.2686
| 2
| 0
| 17
| 12.89
|
CC(=C)C1NC1S(N)(=O)=O
|
C=C(C)C1NC1S(N)(=O)=O
| false
|
CC(C)C1CC1C(C)(C)C
|
C1CN1
| 162.214
| 38.6329
| -0.8511
| 3
| 2
| 20
| 82.1
|
OC1=CSC(CNN=C)=C1
|
C=NNCc1cc(O)cs1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 156.21
| 42.3725
| 1.1589
| 4
| 2
| 18
| 44.62
|
CC(=C)CC1=C(Cl)C=NN1
|
C=C(C)Cc1[nH]ncc1Cl
| false
|
CC(C)CC1CCCC1C
|
c1cn[nH]c1
| 156.616
| 42.1157
| 2.1817
| 1
| 1
| 19
| 28.68
|
ClC1=CN2CS(=O)(=O)C2=C1
|
O=S1(=O)Cn2cc(Cl)cc21
| false
|
CC1CC2CC(C)(C)C2C1
|
O=S1(=O)Cn2cccc21
| 177.612
| 36.6278
| 0.8863
| 3
| 0
| 14
| 39.07
|
CC(=C)N1NC(=N)SC1=O
|
C=C(C)n1[nH]c(=N)sc1=O
| false
|
CC1CC(C)C(C(C)C)C1
|
N=c1[nH][nH]c(=O)s1
| 157.198
| 39.7884
| 0.20797
| 4
| 2
| 17
| 61.64
|
C=CC=C1CCCS1(=O)=O
|
C=CC=C1CCCS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
C=C1CCCS1(=O)=O
| 158.222
| 41.3008
| 1.2649
| 2
| 0
| 20
| 34.14
|
CC1=CC(CN2CC2)=CS1
|
Cc1cc(CN2CC2)cs1
| false
|
CC1CCC(CC2CC2)C1
|
c1cc(CN2CC2)cs1
| 153.25
| 44.333
| 1.87212
| 2
| 0
| 21
| 3.01
|
CC(O)C1=CSN(N)C1=N
|
CC(O)c1csn(N)c1=N
| false
|
CC(C)C1CCC(C)C1C
|
N=c1ccs[nH]1
| 159.214
| 38.9479
| -0.20383
| 5
| 3
| 19
| 75.03
|
CC(=C)N(C=NO)C(N)=S
|
C=C(C)N(C=NO)C(N)=S
| false
|
CCCC(C(C)C)C(C)C
| 159.214
| 43.7169
| 0.4831
| 3
| 2
| 19
| 61.85
|
|
C=C1COS(=O)(=O)NN=C1
|
C=C1C=NNS(=O)(=O)OC1
| false
|
CC1CCCC(C)(C)CC1
|
C=C1C=NNS(=O)(=O)OC1
| 162.17
| 35.6395
| -0.607
| 4
| 1
| 16
| 67.76
|
NC(=S)N1CC2CC1C2O
|
NC(=S)N1CC2CC1C2O
| true
|
CC(C)C1CC2CC1C2C
|
C1NC2CC1C2
| 158.226
| 41.3932
| -0.705
| 2
| 2
| 20
| 49.49
|
O=CCS(=O)(=O)C1CNC1
|
O=CCS(=O)(=O)C1CNC1
| true
|
CCCC(C)(C)C1CCC1
|
C1CNC1
| 163.198
| 36.5085
| -1.4281
| 4
| 1
| 19
| 63.24
|
CCN(C)C(=S)NC(C)=C
|
C=C(C)NC(=S)N(C)CC
| false
|
CCC(C)C(C)CC(C)C
| 158.27
| 48.8517
| 1.3462
| 1
| 1
| 24
| 15.27
|
|
C=CC1=COC2=C1SC=C2
|
C=Cc1coc2ccsc12
| false
|
CCC1CCC2CCCC12
|
c1cc2sccc2o1
| 150.202
| 44.182
| 3.1373
| 2
| 0
| 16
| 13.14
|
CC1=CSC2=C1CC(=C)O2
|
C=C1Cc2c(C)csc2O1
| false
|
CC1CC2CCC(C)C2C1
|
C=C1Cc2ccsc2O1
| 152.218
| 42.528
| 2.50512
| 2
| 0
| 18
| 9.23
|
O=CNC1=NC(=CS1)C#C
|
C#Cc1csc(NC=O)n1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 152.178
| 39.7357
| 0.6927
| 3
| 1
| 14
| 41.99
|
O=CC1=NSC(CC#C)=N1
|
C#CCc1nc(C=O)ns1
| false
|
CCCC1CCC(CC)C1
|
c1ncsn1
| 152.178
| 37.8335
| 0.5263
| 4
| 0
| 14
| 42.85
|
CC1=C(CCN)C=C(N)S1
|
Cc1sc(N)cc1CCN
| false
|
CCCC1CC(C)CC1C
|
c1ccsc1
| 156.254
| 46.2268
| 1.13992
| 3
| 2
| 22
| 52.04
|
NC(=O)C(=C)C1=CSN=N1
|
C=C(C(N)=O)c1csnn1
| false
|
CC(C)C(C)C1CCCC1
|
c1csnn1
| 155.182
| 38.1374
| 0.0366
| 4
| 1
| 15
| 68.87
|
CCC(C=C)=CS(C)(=O)=O
|
C=CC(=CS(C)(=O)=O)CC
| false
|
CCC(CC)CC(C)(C)C
| 160.238
| 43.4148
| 1.5109
| 2
| 0
| 22
| 34.14
|
|
CCC(=O)CNS(C)(=O)=O
|
CCC(=O)CNS(C)(=O)=O
| true
|
CCC(C)CCC(C)(C)C
| 165.214
| 38.1445
| -0.4853
| 3
| 1
| 21
| 63.24
|
|
CCN(O)S(=O)(=O)C=CN
|
CCN(O)S(=O)(=O)C=CN
| true
|
CCCC(C)(C)C(C)CC
| 166.202
| 36.4137
| -0.5428
| 4
| 2
| 20
| 83.63
|
|
CC1(CNS1(=O)=O)NN=C
|
C=NNC1(C)CNS1(=O)=O
| false
|
CCCC1(C)CCC1(C)C
|
O=S1(=O)CCN1
| 163.202
| 38.0122
| -1.1592
| 4
| 2
| 19
| 70.56
|
CN1N=CC=C1S(O)(=O)=O
|
Cn1nccc1S(=O)(=O)O
| false
|
CC1CCCC1C(C)(C)C
|
c1cn[nH]c1
| 162.17
| 33.0226
| -0.3332
| 4
| 1
| 16
| 72.19
|
CCCC1C(C)N1C(N)=S
|
CCCC1C(C)N1C(N)=S
| true
|
CCCC1C(C)C1C(C)C
|
C1CN1
| 158.27
| 46.7824
| 1.1028
| 1
| 1
| 24
| 29.03
|
CC1=C(Cl)C2=C(N1)C=CC2
|
Cc1[nH]c2c(c1Cl)CC=C2
| false
|
CC1CC2CCCC2C1C
|
C1=Cc2[nH]ccc2C1
| 153.612
| 43.2777
| 2.54582
| 0
| 1
| 18
| 15.79
|
ClC1=CN=NN=C1CC#N
|
N#CCc1nnncc1Cl
| false
|
CCCC1CCCCC1C
|
c1cnnnc1
| 154.56
| 34.154
| 0.59108
| 4
| 0
| 13
| 62.46
|
O=C(CC1=CC=NS1)C#N
|
N#CC(=O)Cc1ccns1
| false
|
CCC(C)CC1CCCC1
|
c1cnsc1
| 152.178
| 36.438
| 0.77828
| 4
| 0
| 14
| 53.75
|
CN1OC2CC2(C)NC1=S
|
CN1OC2CC2(C)NC1=S
| true
|
CC1CC2CC2(C)CC1C
|
S=C1NOC2CC2N1
| 158.226
| 41.3917
| 0.2689
| 2
| 1
| 20
| 24.5
|
CC1(C)CC2=C(Cl)C=NN12
|
CC1(C)Cc2c(Cl)cnn21
| false
|
CC1CCC2C1CC2(C)C
|
c1cc2n(n1)CC2
| 156.616
| 40.263
| 1.8277
| 2
| 0
| 19
| 17.82
|
COC1OCCCS1(=O)=O
|
COC1OCCCS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)CCCOC1
| 166.198
| 35.1528
| -0.2485
| 4
| 0
| 20
| 52.6
|
OC1=C(SC(=C1)C#C)C=C
|
C#Cc1cc(O)c(C=C)s1
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 150.202
| 44.0098
| 2.078
| 2
| 1
| 16
| 20.23
|
CC1=C(Cl)C2=C(S1)N=NN2
|
Cc1sc2nn[nH]c2c1Cl
| false
|
CC1CC2CCCC2C1C
|
c1cc2[nH]nnc2s1
| 173.628
| 41.5127
| 1.98122
| 3
| 1
| 14
| 41.57
|
NCC(=C)C1=CSC=C1O
|
C=C(CN)c1cscc1O
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 155.222
| 44.0722
| 1.4256
| 3
| 2
| 19
| 46.25
|
CCNCS(=O)(=O)COC
|
CCNCS(=O)(=O)COC
| true
|
CCCCC(C)(C)CCC
| 167.23
| 39.3395
| -0.4279
| 4
| 1
| 23
| 55.4
|
|
CC(O)=CC1=CSN=C1N
|
CC(O)=Cc1csnc1N
| false
|
CC(C)CC1CCCC1C
|
c1cnsc1
| 156.21
| 42.8062
| 1.6441
| 4
| 2
| 18
| 59.14
|
CCN=C1SC=NN1C=O
|
CCN=c1scnn1C=O
| false
|
CCCC1CCCC1CC
|
N=c1[nH]ncs1
| 157.198
| 38.3565
| -0.0965
| 5
| 0
| 17
| 47.25
|
NC1=C(C=C(S1)C=C)C#C
|
C#Cc1cc(C=C)sc1N
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 149.218
| 46.7574
| 1.9546
| 2
| 1
| 17
| 26.02
|
O=CNC1=C2COC2=CS1
|
O=CNc1scc2c1CO2
| false
|
CCCC1CCC2CCC12
|
c1scc2c1CO2
| 155.178
| 38.3377
| 1.2088
| 3
| 1
| 15
| 38.33
|
CC1=CC2NCC1S2(=O)=O
|
CC1=CC2NCC1S2(=O)=O
| true
|
CC1CC2CCC1C2(C)C
|
O=S1(=O)C2C=CC1NC2
| 159.21
| 38.2555
| -0.341
| 3
| 1
| 19
| 46.17
|
NC(C#C)C(=C)S(O)(=O)=O
|
C#CC(N)C(=C)S(=O)(=O)O
| false
|
CCC(C)C(C)C(C)(C)C
| 161.182
| 37.497
| -0.6516
| 3
| 2
| 17
| 80.39
|
|
CC1=CC(CO)CS1(=O)=O
|
CC1=CC(CO)CS1(=O)=O
| true
|
CCC1CC(C)C(C)(C)C1
|
O=S1(=O)C=CCC1
| 162.21
| 38.1196
| -0.0729
| 3
| 1
| 20
| 54.37
|
CC1=C(CC=NN)SC=N1
|
Cc1ncsc1CC=NN
| false
|
CCCCC1CCCC1C
|
c1cscn1
| 155.226
| 43.2344
| 0.93852
| 4
| 1
| 19
| 51.27
|
CC=CN(CC=O)C(N)=S
|
CC=CN(CC=O)C(N)=S
| true
|
CCCC(CCC)C(C)C
| 158.226
| 44.3694
| 0.2645
| 2
| 1
| 20
| 46.33
|
|
CNN1C=CC2=C1SN=C2
|
CNn1ccc2cnsc21
| false
|
CCC1CCC2CCCC12
|
c1cc2cnsc2[nH]1
| 153.21
| 42.8947
| 1.2711
| 4
| 1
| 17
| 29.85
|
NCC(=C)C1=COC=C1Cl
|
C=C(CN)c1cocc1Cl
| false
|
CCC(C)C1CCCC1C
|
c1ccoc1
| 157.6
| 41.8064
| 1.9049
| 2
| 1
| 18
| 39.16
|
NCC1(CC1)ONC(N)=S
|
NCC1(ONC(N)=S)CC1
| false
|
CCC1(CCC(C)C)CC1
|
C1CC1
| 161.23
| 42.0255
| -0.7575
| 3
| 3
| 21
| 73.3
|
COC1CN(C1)NC(N)=S
|
COC1CN(NC(N)=S)C1
| false
|
CCC1CC(CC(C)C)C1
|
C1CNC1
| 161.23
| 42.2911
| -0.9348
| 3
| 2
| 21
| 50.52
|
O=C1COS(=O)(=O)C=CC1
|
O=C1CC=CS(=O)(=O)OC1
| false
|
CC1CCCC(C)(C)CC1
|
O=C1CC=CS(=O)(=O)OC1
| 162.166
| 33.6358
| -0.1807
| 4
| 0
| 16
| 60.44
|
CON1SC(C=C)=CC1=N
|
C=Cc1cc(=N)n(OC)s1
| false
|
CCC1CC(C)C(CC)C1
|
N=c1ccs[nH]1
| 156.21
| 40.7587
| 0.73047
| 4
| 1
| 18
| 38.01
|
NCCNC1=C(O)N=CS1
|
NCCNc1scnc1O
| false
|
CCCCC1CCCC1C
|
c1cscn1
| 159.214
| 41.3229
| 0.2193
| 5
| 3
| 19
| 71.17
|
CN=C1N(C)SC(C)=C1N
|
CN=c1c(N)c(C)sn1C
| false
|
CCC1C(C)CC(C)C1C
|
N=c1ccs[nH]1
| 157.242
| 43.9264
| 0.50772
| 4
| 1
| 21
| 43.31
|
OC1C2OC2C2=NSC=C12
|
OC1c2csnc2C2OC12
| false
|
CC1C2CCCC2C2CC12
|
c1snc2c1CC1OC21
| 155.178
| 34.6878
| 0.63
| 4
| 1
| 15
| 45.65
|
CC#CC1=NNC(S1)=NO
|
CC#Cc1n[nH]c(=NO)s1
| false
|
CCCC1CCC(CC)C1
|
N=c1[nH]ncs1
| 155.182
| 36.3662
| 0.1325
| 4
| 2
| 15
| 61.27
|
OCC1COC2=C1SN=C2
|
OCC1COc2cnsc21
| false
|
CCC1CCC2CCCC12
|
c1nsc2c1OCC2
| 157.194
| 37.4358
| 0.6114
| 4
| 1
| 17
| 42.35
|
N=C1NCC(C#N)S1(=O)=O
|
N#CC1CNC(=N)S1(=O)=O
| false
|
CCC1CCC(C)C1(C)C
|
N=C1NCCS1(=O)=O
| 159.17
| 34.0502
| -1.16865
| 4
| 2
| 15
| 93.81
|
NC1=C(CCC1)S(N)(=O)=O
|
NC1=C(S(N)(=O)=O)CCC1
| false
|
CC1CCCC1C(C)(C)C
|
C1=CCCC1
| 162.214
| 38.1716
| -0.3709
| 3
| 2
| 20
| 86.18
|
CON1SC=C(C#C)C1=N
|
C#Cc1csn(OC)c1=N
| false
|
CCC1CCC(CC)C1C
|
N=c1ccs[nH]1
| 154.194
| 38.6027
| 0.06877
| 4
| 1
| 16
| 38.01
|
OC1=CC(Cl)=CC(=C1)C#N
|
N#Cc1cc(O)cc(Cl)c1
| false
|
CCC1CC(C)CC(C)C1
|
c1ccccc1
| 153.568
| 37.8318
| 1.91728
| 2
| 1
| 14
| 44.02
|
NC1=C(O)C=C(S1)C1CC1
|
Nc1sc(C2CC2)cc1O
| false
|
CC1CC(C2CC2)CC1C
|
c1csc(C2CC2)c1
| 155.222
| 42.3712
| 1.9133
| 3
| 2
| 19
| 46.25
|
COC1=C(C)C(CN)=NS1
|
COc1snc(CN)c1C
| false
|
CCC1CCC(CC)C1C
|
c1cnsc1
| 158.226
| 41.2944
| 0.91882
| 4
| 1
| 20
| 48.14
|
COC1=C(C)C=C(S1)C#C
|
C#Cc1cc(C)c(OC)s1
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 152.218
| 43.543
| 2.04642
| 2
| 0
| 18
| 9.23
|
COC(C(C)C)S(C)(=O)=O
|
COC(C(C)C)S(C)(=O)=O
| true
|
CCC(C(C)C)C(C)(C)C
| 166.242
| 40.4788
| 0.6595
| 3
| 0
| 24
| 43.37
|
|
ClC1=C2CNN=C2ON=C1
|
ClC1=C2CNN=C2ON=C1
| true
|
CC1CCCC2CCCC12
|
C1=NOC2=NNCC2=C1
| 157.56
| 37.8937
| 0.412
| 4
| 1
| 14
| 45.98
|
NCCS(=O)(=O)NCC#C
|
C#CCNS(=O)(=O)CCN
| false
|
CCCCC(C)(C)CCC
| 162.214
| 39.6769
| -1.5023
| 3
| 2
| 20
| 72.19
|
|
OCC1=NSN=C1C1CC1
|
OCc1nsnc1C1CC1
| false
|
CCC1CCCC1C1CC1
|
c1nsnc1C1CC1
| 156.21
| 37.8068
| 0.9078
| 4
| 1
| 18
| 46.01
|
COC1(C)CC1NC(N)=S
|
COC1(C)CC1NC(N)=S
| true
|
CCC1(C)CC1CC(C)C
|
C1CC1
| 160.242
| 43.7401
| -0.003
| 2
| 2
| 22
| 47.28
|
CCC1=C(N)N=C(S1)C#C
|
C#Cc1nc(N)c(CC)s1
| false
|
CCC1CC(C)C(CC)C1
|
c1cscn1
| 152.222
| 43.8394
| 1.269
| 3
| 1
| 18
| 38.91
|
CC=NN1C=CC(Cl)=C1O
|
CC=Nn1ccc(Cl)c1O
| false
|
CCCC1CCC(C)C1C
|
c1cc[nH]c1
| 158.588
| 40.6708
| 1.7009
| 3
| 1
| 17
| 37.52
|
CC1=C2NCC2=C(CO)S1
|
Cc1sc(CO)c2c1NC2
| false
|
CCC1CC(C)C2CCC12
|
c1scc2c1CN2
| 155.222
| 42.3055
| 1.47432
| 3
| 2
| 19
| 32.26
|
CC=CC1=C(N)SC=C1N
|
CC=Cc1c(N)csc1N
| false
|
CCCC1C(C)CCC1C
|
c1ccsc1
| 154.238
| 47.8518
| 1.9456
| 3
| 2
| 20
| 52.04
|
End of preview. Expand
in Data Studio
YAML Metadata
Warning:
The task_categories "text2text-generation" is not in the official list: text-classification, token-classification, table-question-answering, question-answering, zero-shot-classification, translation, summarization, feature-extraction, text-generation, fill-mask, sentence-similarity, text-to-speech, text-to-audio, automatic-speech-recognition, audio-to-audio, audio-classification, audio-text-to-text, voice-activity-detection, depth-estimation, image-classification, object-detection, image-segmentation, text-to-image, image-to-text, image-to-image, image-to-video, unconditional-image-generation, video-classification, reinforcement-learning, robotics, tabular-classification, tabular-regression, tabular-to-text, table-to-text, multiple-choice, text-ranking, text-retrieval, time-series-forecasting, text-to-video, image-text-to-text, visual-question-answering, document-question-answering, zero-shot-image-classification, graph-ml, mask-generation, zero-shot-object-detection, text-to-3d, image-to-3d, image-feature-extraction, video-text-to-text, keypoint-detection, visual-document-retrieval, any-to-any, video-to-video, other
GDB13
Info
dataset com aproximadamente 2 bilhões de moleculas de 13 atomos com 7 por heuristica com rdkit usado para testes de geração condicional baseada nas propriedades ou predição destas.
Foi retirado as informações de posição atomica (grafos) e mantido apenas smiles como informação estrutural
Colunas
- smiles: smiles presente no dataset original
- canonsmiles: smiles canonizado no rdkit
- isSmilesEqual: se smiles riginal é canonico
- scaffold: scaffold baseado nas regras de Murck
- generic_scaffold: scaffold mantendo apenas lig simples e padronizando todos atomos para carbono
- rdkit_WT: massa molar (obtida com rdkit)
- rdkit_MR: refratividade molar (obtida com rdkit)
- rdkit_LogP: logP (obtida com rdkit)
- rdkit_HA: numero de aceptores de Hidrogenio (obtida com rdkit)
- rdkit_HD: numero de doadores de Hidrogenio (obtida com rdkit)
- rdkit_NumAtoms: numero de atomos na molecula (obtida com rdkit)
- rdkit_TPSA: topological polar surface area (obtida com rdkit)
- Downloads last month
- 109