Datasets:
amirhallaji
/
ADME-Property-Prediction-Bioavailability_Ma

Dataset card Data Studio Files
xet
 Community
Drug_ID
string
Drug
string
Y
int64
Azathioprine
Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12
1
Diclofenac
O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
1
Eflornithine
NCCCC(N)(C(=O)O)C(F)F
1
Nortriptyline
CNCCC=C1c2ccccc2CCc2ccccc21
1
Moclobemide
O=C(NCCN1CCOCC1)c1ccc(Cl)cc1
1
Cocaine
COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
1
Bevantolol
COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC
1
Telithromycin
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
1
Artemether
CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3
1
Griseofulvin
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O
1
Oxytetracycline
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12
1
Acitretin
COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C
1
Erlotinib
C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
1
Gefitinib
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
1
Cimetidine
CN/C(=N/C#N)NCCSCc1nc[nH]c1C
1
Ondansetron
Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O
1
Fluoxetine
CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
1
Granisetron
CN1[C@H]2CCC[C@@H]1C[C@H](NC(=O)c1nn(C)c3ccccc13)C2
1
Olanzapine
Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
1
Oxycodone
COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
1
Haloperidol
O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
1
Ziprasidone
O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1
1
Repaglinide
CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
1
Cerivastatin
COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1
1
Bepridil
CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
1
Calcitriol
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O
1
Trimazosin
COc1cc2c(N)nc(N3CCN(C(=O)OCC(C)(C)O)CC3)nc2c(OC)c1OC
1
Doxazosin
COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC
1
Almitrine
C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1
1
Chlorthalidone
NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl
1
Doxapram
CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O
1
Prazosin
COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
1
Montelukast
CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
1
Levamisole
c1ccc([C@H]2CN3CCSC3=N2)cc1
1
Zidovudine
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
1
Buflomedil
COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1
1
Risperidone
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
1
Mizolastine
CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
1
Cabergoline
C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
1
Allopurinol
Oc1ncnc2[nH]ncc12
1
Tropisetron
CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1c[nH]c3ccccc13)C2
1
Furosemide
NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
1
Perindopril
CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC
1
Demeclocycline
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12
1
Piritrexim
COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
1
Baclofen
NCC(CC(=O)O)c1ccc(Cl)cc1
1
Carbamazepine
NC(=O)N1c2ccccc2C=Cc2ccccc21
1
Bupropion
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
1
Busulfan
CS(=O)(=O)OCCCCOS(C)(=O)=O
1
Ciprofloxacin
O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
1
Almotriptan
CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12
1
Fludarabine
Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
1
Melphalan
N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
1
Sobrerol
CC1=CC[C@@H](C(C)(C)O)C[C@@H]1O
1
Phencyclidine
c1ccc(C2(N3CCCCC3)CCCCC2)cc1
1
Tertatolol
CC(C)(C)NCC(O)COc1cccc2c1SCCC2
1
Betamethasone
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
1
Nateglinide
CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1
1
Xipamide
Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O
1
Cyclophosphamide
O=P1(N(CCCl)CCCl)NCCCO1
1
Lumiracoxib
Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1
1
Hydroxychloroquine
CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12
1
Rolipram
COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1
1
Procyclidine
OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1
1
Quinidine
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
1
Lormetazepam
CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
1
Trazodone
O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12
1
Mibefradil
COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C
1
Ethambutol
CC[C@@H](CO)NCCN[C@@H](CC)CO
1
Famciclovir
CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O
1
Ambroxol
Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1
1
Pantoprazole
COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC
1
Fenbufen
O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1
1
Nitrazepam
O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
1
Urapidil
COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1
1
Tetracycline
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
1
Hydroxyurea
NC(=O)NO
1
Atomoxetine
CNCC[C@@H](Oc1ccccc1C)c1ccccc1
1
Methadone
CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
1
Quinine
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
1
Mefloquine
OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
1
Misoprostol
CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
1
Zopiclone
CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
1
Aprepitant
C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
1
Stavudine
Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O
1
Terodiline
CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C
1
Procainamide
CCN(CC)CCNC(=O)c1ccc(N)cc1
1
Abacavir
Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1
1
Fluocortolone
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO
1
Saccharin
O=C1NS(=O)(=O)c2ccccc21
1
Alizapride
C=CCN1CCCC1CNC(=O)c1cc2n[nH]nc2cc1OC
1
Acetaminophen
CC(=O)Nc1ccc(O)cc1
1
Propylthiouracil
CCCc1cc(=O)[nH]c(=S)[nH]1
1
Lamivudine
Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
1
Indobufen
CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
1
Flunitrazepam
CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21
1
Oxyfedrine
COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1
1
Methylprednisolone
C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12
1
Flecainide
O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
1
Cibenzoline
c1ccc(C2(c3ccccc3)CC2C2=NCCN2)cc1
1