title
stringlengths 4
320
| canonical_smiles
stringlengths 1
253
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|---|---|
4-Aminosalicylic acid | C1=CC(=C(C=C1N)O)C(=O)O |
1,4-Benzoquinone | C1=CC(=O)C=CC1=O |
Fenclonine | C1=CC(=CC=C1CC(C(=O)O)N)Cl |
4-Fluorophenylalanine | C1=CC(=CC=C1CC(C(=O)O)N)F |
Pholedrine | CC(CC1=CC=C(C=C1)O)NC |
4-Methoxyphenethylamine | COC1=CC=C(C=C1)CCN |
4-Nitrophenylacetic acid | C1=CC(=CC=C1CC(=O)O)[N+](=O)[O-] |
7-Epi Paclitaxel | CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C |
(3-Carboxy-2-pentadecanoyloxypropyl)-trimethylazanium | CCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C |
1,1,1-Trifluoroheptadecan-2-one | CCCCCCCCCCCCCCCC(=O)C(F)(F)F |
Palmitoylethanolamide | CCCCCCCCCCCCCCCC(=O)NCCO |
Pamidronic Acid | C(CN)C(O)(P(=O)(O)O)P(=O)(O)O |
Bis(N-pantothenylamidoethyl) disulfide | CC(C)(CO)C(C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(C(C)(C)CO)O)O |
Pantoprazole | COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC |
Papaverine | COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC |
4-Chlorophenol | C1=CC(=CC=C1O)Cl |
1,4-Dichlorobenzene | C1=CC(=CC=C1Cl)Cl |
Paraxanthine | CN1C=NC2=C1C(=O)N(C(=O)N2)C |
Pargyline | CN(CC#C)CC1=CC=CC=C1 |
Methazole | CN1C(=O)N(OC1=O)C2=CC(=C(C=C2)Cl)Cl |
3-(1,3-Benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine | C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4 |
Patulin | C1C=C2C(=CC(=O)O2)C(O1)O |
Ptemc | CC1C(=C(NC(=C1C(=O)OCCSC2=CC=CC=C2)C)C)C(=O)OC |
1-[[4-(dimethylamino)-3-methylphenyl]methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid | CC1=C(C=CC(=C1)CN2C=NC3=C2CC(N(C3)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)O)N(C)C |
N-(3-bromophenyl)-6,7-dimethoxyquinazolin-4-amine | COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Br)OC |
N4-(3-bromophenyl)-N6-methylpyrido[3,4-d]pyrimidine-4,6-diamine | CNC1=NC=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Br |
4-[(3-Bromophenyl)amino]-6-acrylamidoquinazoline | C=CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=CC=C3)Br |
4-(4-Fluorophenyl)-2-(4-nitrophenyl)-5-(4-pyridyl)-1H-imidazole | C1=CC(=CC=C1C2=NC(=C(N2)C3=CC=NC=C3)C4=CC=C(C=C4)F)[N+](=O)[O-] |
2-(2-Amino-3-methoxyphenyl)-4H-1-benzopyran-4-one | COC1=CC=CC(=C1N)C2=CC(=O)C3=CC=CC=C3O2 |
Pemoline | C1=CC=C(C=C1)C2C(=O)N=C(O2)N |
DL-Penicillamine | CC(C)(C(C(=O)O)N)S |
5-Hydroxy-4-methoxy-5-(1-methylethenyl)-2-furanone | CC(=C)C1(C(=CC(=O)O1)OC)O |
3,3-Dimethyl-7-oxo-6-[(phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid | CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C |
Pentamidine | C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N |
Talwin | CC1C2CC3=C(C1(CCN2CC=C(C)C)C)C=C(C=C3)O |
Pentobarbital | CCCC(C)C1(C(=O)NC(=O)NC1=O)CC |
Pentoxifylline | CC(=O)CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C |
Perazine | CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=CC=CC=C42 |
Perhexiline | C1CCC(CC1)C(CC2CCCCN2)C3CCCCC3 |
Periciazine | C1CN(CCC1O)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C#N |
Perphenazine | C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO |
Phenacemide | C1=CC=C(C=C1)CC(=O)NC(=O)N |
Phenacetin | CCOC1=CC=C(C=C1)NC(=O)C |
Phenazopyridine | C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N |
Phenazine | C1=CC=C2C(=C1)N=C3C=CC=CC3=N2 |
Phenindione | C1=CC=C(C=C1)C2C(=O)C3=CC=CC=C3C2=O |
Pheniramine | CN(C)CCC(C1=CC=CC=C1)C2=CC=CC=N2 |
Phenmetrazine | CC1C(OCCN1)C2=CC=CC=C2 |
Phenobarbital | CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2 |
Phenolphthalein | C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O |
4-Hydroxybenzenesulfonic acid | C1=CC(=CC=C1O)S(=O)(=O)O |
Phenol red | C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O |
Phenothrin | CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C |
Phenoxybenzamine | CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2 |
Phenprobamate | C1=CC=C(C=C1)CCCOC(=O)N |
Phentermine | CC(C)(CC1=CC=CC=C1)N |
Phenylbutyric acid | C1=CC=C(C=C1)CCCC(=O)O |
Phenylarsine oxide | C1=CC=C(C=C1)[As]=O |
1-Phenylbiguanide | C1=CC=C(C=C1)N=C(N)N=C(N)N |
Phenylbutazone | CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 |
3-[1-Hydroxy-2-(methylamino)ethyl]phenol | CNCC(C1=CC(=CC=C1)O)O |
Phenyliodoundecynoate | C1=CC=C(C=C1)OC(=O)CCCCCCCCC#CI |
Phenylmethylsulfonyl fluoride | C1=CC=C(C=C1)CS(=O)(=O)F |
Phloretin | C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O |
1-[2,4-Dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one | C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O |
Phorate | CCOP(=S)(OCC)SCSCC |
Phorbol myristate acetate | CCCCCCCCCCCCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)C)O)C |
Phosalone | CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O |
Glufosinate | CP(=O)(CCC(C(=O)O)N)O |
Phosphoglycolohydroxamic Acid | C(C(=O)NO)OP(=O)(O)O |
Phthalylsulfathiazole | C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CS3)C(=O)O |
o-Phthalaldehyde | C1=CC=C(C(=C1)C=O)C=O |
Moxonidine | CC1=NC(=C(C(=N1)Cl)NC2=NCCN2)OC |
1,3a,8-Trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl methylcarbamate | CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C |
Picotamide | COC1=C(C=C(C=C1)C(=O)NCC2=CN=CC=C2)C(=O)NCC3=CN=CC=C3 |
Picrotin, analytical standard | CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O |
Pifithrin | CC1=CC=C(C=C1)C(=O)CN2C3=C(CCCC3)SC2=N |
2(3H)-Furanone, 3-ethyldihydro-4-[(1-methyl-1H-imidazol-5-yl)methyl]-, (3S-cis)- | CCC1C(COC1=O)CC2=CN=CN2C |
Pilsicainide | CC1=C(C(=CC=C1)C)NC(=O)CC23CCCN2CCC3 |
Pimethixene | CN1CCC(=C2C3=CC=CC=C3SC4=CC=CC=C42)CC1 |
Pimobendan | CC1CC(=O)NN=C1C2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)OC |
Pimpinellin | COC1=C(C2=C(C=CO2)C3=C1C=CC(=O)O3)OC |
Pinacidil | CC(C(C)(C)C)N=C(NC#N)NC1=CC=NC=C1 |
Pindolol | CC(C)NCC(COC1=CC=CC2=C1C=CN2)O |
Pioglitazone | CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 |
Pipamperone | C1CCN(CC1)C2(CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C(=O)N |
Pipemidic acid | CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCNCC3)C(=O)O |
Pipenzolate | CC[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C |
Piperazine | C1CNCCN1 |
Piperidolate | CCN1CCCC(C1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3 |
Pipobroman | C1CN(CCN1C(=O)CCBr)C(=O)CCBr |
Piracetam | C1CC(=O)N(C1)CC(=O)N |
Pirbuterol | CC(C)(C)NCC(C1=NC(=C(C=C1)O)CO)O |
Pirenoxine | C1=CC=C2C(=C1)N=C3C(=CC(=O)C4=C3C(=O)C=C(N4)C(=O)O)O2 |
Pirenperone | CC1=C(C(=O)N2C=CC=CC2=N1)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F |
Pirenzepine | CN1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4 |
Piretanide | C1CCN(C1)C2=C(C(=CC(=C2)C(=O)O)S(=O)(=O)N)OC3=CC=CC=C3 |
Piribedil | C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=CC=N4 |
Piroheptine | CCN1CCC(=C2C3=CC=CC=C3CCC4=CC=CC=C42)C1C |
Piromidic acid | CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCCC3)C(=O)O |