title
stringlengths 4
320
| canonical_smiles
stringlengths 1
253
|
---|---|
N~2~,N~2~-Dimethyl-N~1~-(6-oxo-5,6-dihydrophenanthridin-2-YL)glycinamide | CN(C)CC(=O)NC1=CC2=C(C=C1)NC(=O)C3=CC=CC=C32 |
5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one | COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O |
Nonaethylene glycol | C(COCCOCCOCCOCCOCCOCCOCCOCCO)O |
Polythiazide | CN1C(NC2=CC(=C(C=C2S1(=O)=O)S(=O)(=O)N)Cl)CSCC(F)(F)F |
Pomiferin | CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=CC(=C(C=C4)O)O)C=CC(O2)(C)C)C |
17-Hydroxy-3-oxo-17alpha-pregna-4,6-diene-21-carboxylic acid | CC12CCC(=O)C=C1C=CC3C2CCC4(C3CCC4(CCC(=O)O)O)C |
Potassium Chloride | [Cl-].[K+] |
4-Hydroxy-3-methoxybenzenesulfonic acid | COC1=C(C=CC(=C1)S(=O)(=O)O)O |
Potassium Iodide | [K+].[I-] |
4-Aminobenzoate | C1=CC(=CC=C1C(=O)[O-])N |
1-(tert-Butyl)-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | CC(C)(C)N1C2=NC=NC(=C2C(=N1)C3=CC=CC4=CC=CC=C43)N |
1-tert-butyl-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | CC(C)(C)N1C2=NC=NC(=C2C(=N1)C3=CC=C(C=C3)Cl)N |
1-Phenyl-1h-pyrazolo[3,4-d]pyrimidin-4-amine | C1=CC=C(C=C1)N2C3=NC=NC(=C3C=N2)N |
Ppads | CC1=C(C(=C(C(=N1)N=NC2=C(C=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)COP(=O)(O)O)C=O)O |
N-(1,4-dioxonaphthalen-2-yl)benzamide | C1=CC=C(C=C1)C(=O)NC2=CC(=O)C3=CC=CC=C3C2=O |
Practolol | CC(C)NCC(COC1=CC=C(C=C1)NC(=O)C)O |
N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine | CCCNC1CCC2=C(C1)SC(=N2)N |
Pramoxine | CCCCOC1=CC=C(C=C1)OCCCN2CCOCC2 |
Pranlukast | C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5 |
Pranoprofen | CC(C1=CC2=C(C=C1)OC3=C(C2)C=CC=N3)C(=O)O |
3,5-Dihydroxy-7-[6-hydroxy-2-methyl-8-(2-methyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid | CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O |
Prazepam | C1CC1CN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4 |
Praziquantel | C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2 |
Prazosin | COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC=CO4)N)OC |
11,17,21-Trihydroxypregna-1,4-diene-3,20-dione | CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O |
Pregnane-3,20-diol | CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O |
Pridinol | C1CCN(CC1)CCC(C2=CC=CC=C2)(C3=CC=CC=C3)O |
Prilocaine | CCCNC(C)C(=O)NC1=CC=CC=C1C |
Primaquine | CC(CCCN)NC1=C2C(=CC(=C1)OC)C=CC=N2 |
Primidone | CCC1(C(=O)NCNC1=O)C2=CC=CC=C2 |
Proadifen | CCCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(CC)CC |
Probenecid | CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O |
Probucol | CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C |
Procainamide | CCN(CC)CCNC(=O)C1=CC=C(C=C1)N |
Procaine | CCN(CC)CCOC(=O)C1=CC=C(C=C1)N |
Procarbazine | CC(C)NC(=O)C1=CC=C(C=C1)CNNC |
Procaterol | CCC(C(C1=C2C=CC(=O)NC2=C(C=C1)O)O)NC(C)C |
Prochlorperazine | CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl |
Procyclidine | C1CCC(CC1)C(CCN2CCCC2)(C3=CC=CC=C3)O |
17-Acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one | CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C |
Proglumetacin | CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CC1)CCOC(=O)CC2=C(N(C3=C2C=C(C=C3)OC)C(=O)C4=CC=C(C=C4)Cl)C)NC(=O)C5=CC=CC=C5 |
Proglumide | CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)C1=CC=CC=C1 |
Promazine | CN(C)CCCN1C2=CC=CC=C2SC3=CC=CC=C31 |
Promethazine | CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C |
Prometon | CC(C)NC1=NC(=NC(=N1)OC)NC(C)C |
Prometryn | CC(C)NC1=NC(=NC(=N1)SC)NC(C)C |
Pronetalol | CC(C)NCC(C1=CC2=CC=CC=C2C=C1)O |
Propachlor | CC(C)N(C1=CC=CC=C1)C(=O)CCl |
Propafenone | CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O |
Propanil | CCC(=O)NC1=CC(=C(C=C1)Cl)Cl |
Propantheline | CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13)C(C)C |
Proparacaine | CCCOC1=C(C=C(C=C1)C(=O)OCCN(CC)CC)N |
Propargite | CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2OS(=O)OCC#C |
Propazine | CC(C)NC1=NC(=NC(=N1)Cl)NC(C)C |
Propentofylline | CCCN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(=O)C |
Propidium | CC[N+](C)(CC)CCC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N |
Propiomazine | CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CC(C)N(C)C |
Propiverine | CCCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OC3CCN(CC3)C |
Propofol | CC(C)C1=C(C(=CC=C1)C(C)C)O |
Propoxur | CC(C)OC1=CC=CC=C1OC(=O)NC |
Benzeneethanol, alpha-[2-(dimethylamino)-1-methylethyl]-alpha-phenyl- | CC(CN(C)C)C(CC1=CC=CC=C1)(C2=CC=CC=C2)O |
Propranolol | CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O |
Propyl gallate | CCCOC(=O)C1=CC(=C(C(=C1)O)O)O |
Propyliodone | CCCOC(=O)CN1C=C(C(=O)C(=C1)I)I |
7-[2-(3-Hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]heptanoic acid | CCCCCC(C=CC1C=CC(=O)C1CCCCCCC(=O)O)O |
prostaglandin F1a | CCCCCC(C=CC1C(CC(C1CCCCCCC(=O)O)O)O)O |
Protokylol | CC(CC1=CC2=C(C=C1)OCO2)NCC(C3=CC(=C(C=C3)O)O)O |
Protopine | CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3 |
protoporphyrin IX | CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C=C |
protoheme IX | CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe+2] |
Protriptyline | CNCCCC1C2=CC=CC=C2C=CC3=CC=CC=C13 |
Proxyphylline | CC(CN1C=NC2=C1C(=O)N(C(=O)N2C)C)O |
Pseudohypericin | CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C2C1=C6C(=CC(=O)C7=C(C8=C(C=C(C4=C8C5=C67)O)O)O)CO)O)O)O |
Psilocin | CN(C)CCC1=CNC2=C1C(=CC=C2)O |
2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide | CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)NC(=O)C(CC4=CC=C(C=C4)OC)N)O |
Purvalanola | CC(C)C(CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC(=CC=C3)Cl |
Pyricarbate | CNC(=O)OCC1=NC(=CC=C1)COC(=O)NC |
Pyridostigmine | C[N+]1=CC=CC(=C1)OC(=O)N(C)C |
Pyrilamine | CN(C)CCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2 |
Pyrimethamine | CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl |
Pyrithyldione | CCC1(C(=O)C=CNC1=O)CC |
Pyrophosphate 2- | OP(=O)([O-])OP(=O)(O)[O-] |
Pyroxamide | C1=CC(=CN=C1)NC(=O)CCCCCCC(=O)NO |
Quazepam | C1C(=S)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CC(F)(F)F |
Quetiapine | C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42 |
Quinalizarin | C1=CC(=C(C2=C1C(=O)C3=C(C=CC(=C3C2=O)O)O)O)O |
Quipazine | C1CN(CCN1)C2=NC3=CC=CC=C3C=C2 |
6-Nitroquipazine | C1CN(CCN1)C2=NC3=C(C=C2)C=C(C=C3)[N+](=O)[O-] |
N-methylquipazine | CN1CCN(CC1)C2=NC3=CC=CC=C3C=C2 |
2-[(2,6-Dimethylphenyl)amino]-n,n,n-trimethyl-2-oxoethanaminium | CC1=C(C(=CC=C1)C)NC(=O)C[N+](C)(C)C |
7-Chloro-3-methyl-1-phenyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol | CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Cl |
(R)-(Phenylisopropyl)adenosine | CC(CC1=CC=CC=C1)NC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O |
Rabeprazole | CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCCCOC |
Raloxifene | C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O |
Ramifenazone | CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(C)C |
Rebamipide | C1=CC=C2C(=C1)C(=CC(=O)N2)CC(C(=O)O)NC(=O)C3=CC=C(C=C3)Cl |
Repirinast | CC1=C(C2=C(C=C1)C3=C(C(=O)C=C(O3)C(=O)OCCC(C)C)C(=O)N2)C |
Isoreserpin | COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC |
Resmethrin | CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C |
Resorcinol | C1=CC(=CC(=C1)O)O |