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
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)
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