mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1(=CC=C2C(=C1)C(=C3C(=N2)C=4N(C3)C(C5=C(C4)[C@](C(OC5)=O)(CC)O)=O)CC)OC(=O)N6CCC(CC6)N7CCCCC7.Cl.O.O.O</smiles> is A hydrate that is the trihydrate form of irinotecan hydrochloride. Onivyde is used in combination with fluorouracil and leucovorin, for the treatment of patients with metastatic adenocarcinoma of the pancreas after disease progression following gemcitabine-based therapy. It is converted via hydrolysis of the carbamate linkage to its active metabolite, SN-38, which is ~1000 times more active. It has the role of antineoplastic agent. It has the role of prodrug. It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor. It has the role of apoptosis inducer. It is also related to or classified as hydrate.
The molecule <smiles>C1(=C(C(NC(N1)=O)=O)Cl)CN2C(CCC2)=N</smiles> is A member of the class of pyrimidones that is uracil substituted by chloro and (2-iminopyrrolidin-1-yl)methyl groups at positions 5 and 6 respectively. Used (as the hydrochloride salt) in combination with trifluridine, a nucleoside metabolic inhibitor, for treatment of advanced/relapsed unresectable colorectal cancer. It has the role of antineoplastic agent. It has the role of EC 2.4.2.4 (thymidine phosphorylase) inhibitor. Its functional parent is uracil. It is also related to or classified as carboxamidine . It is also related to or classified as organochlorine compound . It is also related to or classified as pyrrolidines, pyrimidone.
The molecule <smiles>C([C@@H]1[C@H](COC1=O)CC2=CC=C3OCOC3=C2)C4=CC=C(O)C(=C4)OC</smiles> is A butan-4-olide that is dihydrofuran-2(3H)-one which is substituted by a vanillyl group at position 3 and by a 3,4-methylenedioxybenzyl group at position 4 (the R,R stereoisomer). It has the role of plant metabolite.  It is also related to or classified as lignan . It is also related to or classified as phenols . It is also related to or classified as butan-4-olide, aromatic ether, benzodioxoles.
The molecule <smiles>N1C(=CC(=C1C(=O)O)C2=CNC3=C2C=CC=C3)C4=CNC5=C4C=C(C=C5)O</smiles> is A pyrrolecarboxylic acid that is pyrrole-2-carboxylic acid which is substituted at position 3 by a 1H-indol-3-yl group at at position 5 by a 5-hydroxy-1H-indol-3-yl group. It is a conjugate acid of protoviolaceinate. It is also related to or classified as pyrrolecarboxylic acid, hydroxyindoles, monocarboxylic acid.
The molecule <smiles>C([C@@H]1[C@H](COC1=O)CC2=CC=C3OCOC3=C2)C4=CC(=C(C(=C4)O)OC)OC</smiles> is A butan-4-olide that is (-)-bursehernin bearing an additional hydroxy substituent at position 5 (adjacent to the two methoxy groups). It has the role of plant metabolite. Its functional parent is (-)-bursehernin.  It is also related to or classified as lignan . It is also related to or classified as phenols . It is also related to or classified as butan-4-olide, benzodioxoles, dimethoxybenzene.
The molecule <smiles>C12=C(C(N3[C@H](C=4N1C(C5=C(N4)C=CC=C5)=O)C[C@]6([C@@]3(NC=7C=CC=CC67)[H])O)=O)C=CC=C2</smiles> is A member of the class of asperlicins that is asperlicin C in which the lactam nitrogen of the benzodiazepineone moiety has undergone addition to the 2-position of the 2-3 double bond of the indole moeity, and in which the hydrogen at the 3-position of the indole moiety has been replaced by a hydroxy group. It is a cholecystokinin antagonist. It has the role of cholecystokinin antagonist. It has the role of Aspergillus metabolite. It is also related to or classified as tertiary alcohol . It is also related to or classified as aminal . It is also related to or classified as organic heteroheptacyclic compound, asperlicins.
The molecule <smiles>OC=1NC=2C(C1C=3C=C(NC3C(=O)[O-])C=4C=5C(NC4)=CC=C(O)C5)=CC=CC2</smiles> is A monocarboxylic acid anion that is the conjugate base of violaceinic acid, resulting from the removal of the proton from the carboxy group. Major structure at pH 7.3. It has the role of bacterial metabolite. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1=CC2=C(C=C1)[N+](=C(C(C2=O)(C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O)C)[O-]</smiles> is A member of the class of quinoline N-oxides that is 3-hydroxy-2-methyl-1-oxo-1lambda(5)-quinolin-4-one carrying an additional (2E,6E)-farnesyl group at position 3. It has the role of bacterial metabolite. It is also related to or classified as tertiary alpha-hydroxy ketone .    It is also related to or classified as tertiary alcohol . It is also related to or classified as quinolone, quinoline N-oxide, olefinic compound.
The molecule <smiles>C=1C=CC2=C(C1)C(N3C=4C=CC=CC4C(N[C@H](C3=N2)CC=5C=6C=CC=CC6NC5)=O)=O</smiles> is A member of the class of asperlicins in which the core 6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione skeleton is substituted at the 7 pro-S position by an indol-3-ylmethyl group. It is a cholecystokinin antagonist. It has the role of cholecystokinin antagonist. It has the role of Aspergillus metabolite. It is also related to or classified as indoles, organic heterotetracyclic compound, asperlicins.
The molecule <smiles>OC=1NC=2C(C1C=3C=C(NC3C(=O)O)C=4C=5C(NC4)=CC=C(O)C5)=CC=CC2</smiles> is A pyrrolecarboxylic acid that is pyrrole-2-carboxylic acid which is substituted at position 3 by a 3-hydroxyindol-3-yl group at at position 5 by a 5-hydroxyindol-3-yl group. It has the role of bacterial metabolite. It is a conjugate acid of violaceinate. It is also related to or classified as pyrrolecarboxylic acid, hydroxyindoles, monocarboxylic acid.
The molecule <smiles>C1=CC2=C(C=C1)N(C(=C(C2=O)C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)C)O</smiles> is A C-type aurachin that is quinolin-4-one which is substituted by a hydroxy group at positions 1, a methyl group at position 2, and a triprenyl group at position 3. It has the role of antibacterial agent. It has the role of bacterial metabolite. It has the role of EC 1.8.5.4 (sulfide:quinone reductase) inhibitor. It is also related to or classified as quinolone, hydroxylamines, organic heterobicyclic compound, C-type aurachin.
The molecule <smiles>N1C(=CC(=C1C(=O)[O-])C2=CNC3=C2C=CC=C3)C4=CNC5=C4C=CC=C5</smiles> is A monocarboxylic acid anion that is the conjugate base of protodeoxyviolaceinic acid, resulting from the removal of the proton from the carboxy group. Major structure at pH 7.3. It has the role of bacterial metabolite. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C(CCN1CCCCC1)(NC2=CC/3=C(NC(\C3=C/C4=CNC5=C4C=C(C=C5)OC)=O)C=C2)=O</smiles> is an oxindole that is 5-amino-oxindole in which the 5-amino group has undergone formal condensation with the carboxy group of 3-(piperidin-1-yl)propanoic acid to give the corresponding carboxamide and in which the hydrogens at position 3 have been replaced by a (5-methoxy-1H-indol-3-yl)methylene group (Z configuration). It is an inhibitor of extracellular signal-regulated kinase (ERK) dimerisation. It has the role of antineoplastic agent. It has the role of ERK dimerisation inhibitor. It is also related to or classified as secondary carboxamide .   It is also related to or classified as enamide . It is also related to or classified as piperidines, oxindoles.
The molecule <smiles>C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)[C@H](OC[C@@]2(NC[C@]3(CC2)CCC(N3)=O)C4=CC=CC=C4)C.O.Cl</smiles> is A hydrate that is the monohydrate form of rolapitant hydrochloride. Used for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy. It has the role of antiemetic. It has the role of neurokinin-1 receptor antagonist. It is also related to or classified as hydrate.
The molecule <smiles>OC=1NC=2C(C1C=3C=C(NC3C(=O)[O-])C=4C=5C(NC4)=CC=CC5)=CC=CC2</smiles> is A monocarboxylic acid anion that is the conjugate base of deoxyviolaceinic acid, resulting from the removal of the proton from the carboxy group. Major structure at pH 7.3. It has the role of bacterial metabolite. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1(=CC=C(C=C1NC(/C=C/C=C/C=C/C2CCCCC2)=O)/C=C/C=C/C=C/C(NC=3C(CCC3O)=O)=O)O</smiles> is A polyketide that is (all-E)-7-(3-amino-4-hydroxyphenyl)hepta-2,4,6-trienoic acid in which the amino group has been acylated by an (all-E)-7-cyclohexylhepta-2,4,6-trienoyl group and in which the carboxy group has undergone formal condensation with the amino group of 2-amino-3-hydroxycyclopent-2-en-1-one to give the corresponding carboxamide. Protoasukamycin is an intermediate in the biosynthesis of asukamycin. It has the role of bacterial metabolite. It is also related to or classified as secondary carboxamide . It is also related to or classified as polyketide . It is also related to or classified as enol . It is also related to or classified as phenols .  It is also related to or classified as enone . It is also related to or classified as enamide . It is also related to or classified as cyclic ketone.
The molecule <smiles>N1C(=CC(=C1C(=O)[O-])C2=CNC3=C2C=CC=C3)C4=CNC5=C4C=C(C=C5)O</smiles> is A monocarboxylic acid anion that is the conjugate base of protoviolaceinic acid, resulting from the removal of the proton from the carboxy group. Major structure at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N1CCC[C@H]1C(N[C@H](C(=O)N[C@H](C(O)=O)C(O)C)CCCNC(=N)N)=O)=O)CC=2C=CC(=CC2)O)=O)CC(C)C)=O)CCCCN)=O)C(O)C)=O)CC=3C=CC=CC3)=O)CC4=CNC5=C4C=CC=C5)([C@@H](NC(=O)[C@H]6N(CCC6)C([C@H](CC7=CC=CC=C7)N)=O)C)=O</smiles> is A twelve-membered polypeptide comprising the sequence Phe-Pro-Ala-Trp-Phe-Thr-Lys-Leu-Tyr-Pro-Arg-Thr. It is also related to or classified as polypeptide .
The molecule <smiles>C([C@@H]1[C@H](COC1=O)CC2=CC=C3OCOC3=C2)C4=CC=C(OC)C(=C4)OC</smiles> is A butan-4-olide that is (-)-pluviatolide in which the phenolic hydroxy group has been converted to the corresponding methyl ether. It has the role of plant metabolite. Its functional parent is (-)-pluviatolide.  It is also related to or classified as lignan . It is also related to or classified as butan-4-olide, aromatic ether, benzodioxoles.
The molecule <smiles>OC=1NC=2C(C1C=3C=C(NC3C(=O)O)C=4C=5C(NC4)=CC=CC5)=CC=CC2</smiles> is A pyrrolecarboxylic acid that is pyrrole-2-carboxylic acid which is substituted at position 3 by a 3-hydroxyindol-3-yl group at at position 5 by an indol-3-yl group. It has the role of bacterial metabolite. It is a conjugate acid of deoxyviolaceinate. It is also related to or classified as pyrrolecarboxylic acid, hydroxyindoles, monocarboxylic acid.
The molecule <smiles>C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)[C@H](OC[C@@]2(NC[C@]3(CC2)CCC(N3)=O)C4=CC=CC=C4)C</smiles> is an azaspiro compound that is 1,7-diazaspiro[4.5]decan-2-one carrying additional phenyl and 1-{[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl substituents at position 8. Used (in the form of the hydrochloride hydrate) for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy. It has the role of antiemetic. It has the role of neurokinin-1 receptor antagonist. It is also related to or classified as ether .   It is also related to or classified as organofluorine compound . It is also related to or classified as pyrrolidin-2-ones . It is also related to or classified as piperidines, azaspiro compound.
The molecule <smiles>[C@@H]1(N2C(NC(=O)C=C2)=O)O[C@H](COC(=O)C)[C@H]([C@H]1OC(=O)C)OC(=O)C</smiles> is an acetate ester that is uracil in which the three hydroxy hydrogens are replaced by acetate group. A prodrug for uridine, it is used for the treatment of hereditary orotic aciduria  and for management of fluorouracil toxicity. It has the role of prodrug. It has the role of neuroprotective agent. It has the role of orphan drug.  It is also related to or classified as acetate ester . It is also related to or classified as uridines.
The molecule <smiles>C(N[C@H](C(N[C@@H](CC(=O)N)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(O)=O)CC=1C=CC=CC1)=O)CC2=CNC=N2)=O)C(O)C)=O)CCCCN)=O)CC=3C=4C=CC=CC4NC3)=O)CC=5C=6C=CC=CC6NC5)=O)CCCCN)=O)C)=O)C(O)C)=O)=O)C(CC)C)([C@H](CCC(=O)N)N)=O</smiles> is A twelve-membered polypeptide comprising the sequence Gln-Ile-Asn-Thr-Ala-Lys-Trp-Trp-Lys-Thr-His-Phe. It is also related to or classified as polypeptide .
The molecule <smiles>C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)[C@H](OC[C@@]2(NC[C@]3(CC2)CCC(N3)=O)C4=CC=CC=C4)C.Cl</smiles> is A hydrochloride obtained by combining irinotecan with one molar equivalent of hydrochloric acid. Used (in the form of the hydrate) for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy. It has the role of antiemetic. It has the role of neurokinin-1 receptor antagonist. It is also related to or classified as hydrochloride.
The molecule <smiles>C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)[C@H](OC[C@@]2([NH2+]C[C@]3(CC2)CCC(N3)=O)C4=CC=CC=C4)C</smiles> is an organic cation obtained by protonation of the secondary amino group of rolapitant. It is a conjugate acid of rolapitant. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>N1C(=CC(=C1C(=O)O)C2=CNC3=C2C=CC=C3)C4=CNC5=C4C=CC=C5</smiles> is A pyrrolecarboxylic acid that is pyrrole-2-carboxylic acid which is substituted at position 3 and 5 by indol-3-yl groups. It has the role of bacterial metabolite. It is a conjugate acid of protodeoxyviolaceinate. It is also related to or classified as indoles, pyrrolecarboxylic acid, monocarboxylic acid.
The molecule <smiles>N1=CN=C2C(=C1N)N=CN2C[C@H](OC[P@](N[C@H](C(OC(C)C)=O)C)(=O)OC3=CC=CC=C3)C</smiles> is an L-alanine derivative that is isopropyl L-alaninate in which one of the amino hydrogens is replaced by an (S)-({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(phenoxy)phosphoryl group. A prodrug for tenofovir, it is used (as the fumarate salt) in combination therapy for the treatment of HIV-1 infection. It has the role of antiviral drug. It has the role of prodrug. It has the role of HIV-1 reverse transcriptase inhibitor. Its functional parent is adenine. It is also related to or classified as 6-aminopurines . It is also related to or classified as ether .  It is also related to or classified as isopropyl ester . It is also related to or classified as phosphoramidate ester, L-alanine derivative.
The molecule <smiles>N1=CN=C2C(=C1[NH3+])N=CN2C[C@H](OC[P@](N[C@H](C(OC(C)C)=O)C)(=O)OC3=CC=CC=C3)C</smiles> is an organic cation obtained by protonation of the exocyclic amino group of tenofovir alafenamide. It is a conjugate acid of tenofovir alafenamide. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C1[C@H](CC[C@@H](C1)CCN2CCN(CC2)C=3C(=C(C=CC3)Cl)Cl)NC(N(C)C)=O</smiles> is an N-alkylpiperazine that is N,N-dimethyl-N'-{trans-4-[2-(piperazin-1-yl)ethyl]cyclohexyl}urea substituted at position 4 on the piperazine ring by a 2,3-dichlorophenyl group. Used (as the hydrochloride salt) for treatment of schizophrenia and bipolar disorder. It has the role of serotonergic antagonist. It has the role of dopamine agonist. It has the role of second generation antipsychotic. It is also related to or classified as dichlorobenzene . It is also related to or classified as N-alkylpiperazine, N-arylpiperazine, ureas.
The molecule <smiles>C1OCCN(C1)C2CCN(CC2)C3=CC4=C(C=C3CC)C(C5=C(C4(C)C)NC=6C5=CC=C(C6)C#N)=O</smiles> is an organic heterotetracyclic compound that is 6,6-dimethyl-5,6-dihydro-11H-benzo[b]carbazol-11-one carrying additional cyano, 4-(morpholin-4-yl)piperidin-1-yl and ethyl substituents at positions 3, 8 and 9 respectively. Used (as the hydrochloride salt) for the treatment of patients with anaplastic lymphoma kinase-positive, metastatic non-small cell lung cancer. It has the role of antineoplastic agent. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is also related to or classified as nitrile . It is also related to or classified as piperidines, organic heterotetracyclic compound, morpholines, aromatic ketone.
The molecule <smiles>C=1(C=C2C(=CC1)CCC(N2COC(CCCCCCCCCCC)=O)=O)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl</smiles> is A dodecanoate ester obtained by formal condensation of the carboxy group of dodecanoic acid with the hydroxy group of 7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-2-oxo-3,4-dihydroquinolin-1(2H)-yl]methanol. A prodrug for aripiprazole, it is used for treatment of schizophrenia. It has the role of serotonergic agonist. It has the role of H1-receptor antagonist. It has the role of prodrug. It has the role of second generation antipsychotic. It is also related to or classified as dichlorobenzene .     It is also related to or classified as delta-lactam . It is also related to or classified as dodecanoate ester . It is also related to or classified as quinolone, aromatic ether, N-alkylpiperazine, N-arylpiperazine.
The molecule <smiles>[C@@H](CC(O)(C(F)(F)F)C(F)(F)F)(O)[C@@]1([C@]2(CC[C@@]3([C@]4(CC[C@@H](CC4=CC[C@]3([C@@]2(CC1)[H])[H])O)C)[H])C)[H]</smiles> is A 3beta-hydroxy steroid that is androst-5-en-3beta-ol in which the 17beta-hydrogen has been replaced by a 1,3-dihydroxy-3,3-bis(trifluoromethyl)propyl group. NCS172285 (also known as acts as NSC12) has been used as an extracellular fibroblast growth factor (FGF) trap with implications in cancer therapy. The stereochemistry shown is that of the most active stereoisomer, as determined by Mattia Anselmi (PhD thesis, University of Parma, 2015). It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 20-hydroxy steroid, fluorinated steroid.
The molecule <smiles>C1=CC=2C(C=C1)=[N+](C(=C3C2C[C@@](O3)([C@](CC/C=C(/CCC=C(C)C)\C)(O)C)[H])C)[O-]</smiles> is an A-type aurichin that is 1,2-dihydrofuro[2,3-c]quinoline 5-oxide which is substituted at position 2 by a (6E)-10-hydroxy-2,6-dimethylundeca-2,6-dien-10-yl group and at position 4 by a methyl group (relative configuration shown). Found in the myxobacterium Stigmatella aurantiaca strain Sg a15. It has the role of antibacterial agent. It has the role of bacterial metabolite.  It is also related to or classified as tertiary alcohol . It is also related to or classified as quinoline N-oxide, furoquinoline, A-type aurachin.
The molecule <smiles>C(NCC(=O)N[C@@H](CC(C)C)B(O)O)(C1=CC(=CC=C1Cl)Cl)=O</smiles> is A glycine derivative that is the amide obtained by formal condensation of the carboxy group of N-(2,5-dichlorobenzoyl)glycine with the amino group of [(1R)-1-amino-3-methylbutyl]boronic acid. The active metabolite of ixazomib citrate, it is used in combination therapy for treatment of multiple myeloma. It has the role of antineoplastic agent. It has the role of drug metabolite. It has the role of proteasome inhibitor. It has the role of apoptosis inducer. It has the role of orphan drug.  It is also related to or classified as dichlorobenzene .  It is also related to or classified as boronic acids . It is also related to or classified as benzamides, glycine derivative.
The molecule <smiles>CN1C=2C(C(C3=NC(NC4=C(OC)C=C(C(=C4)NC(C=C)=O)N(CCN(C)C)C)=NC=C3)=C1)=CC=CC2</smiles> is A member of the class of aminopyrimidines that is 4-(1-methylindol-3-yl)pyrimidin-2-amine in which one of the amino hydrogens is replaced by a 2-methoxy-4-[2-(dimethylamino)ethyl](methyl)amino-5-acrylamidophenyl group. Used (as the mesylate salt) for treatment of EGFR T790M mutation positive non-small cell lung cancer. It has the role of antineoplastic agent. It has the role of epidermal growth factor receptor antagonist. It is also related to or classified as secondary carboxamide . It is also related to or classified as acrylamides, indoles, monomethoxybenzene, aminopyrimidine, substituted aniline, secondary amino compound, tertiary amino compound, biaryl.
The molecule <smiles>Cl.C1[C@H](CC[C@@H](C1)CCN2CCN(CC2)C=3C(=C(C=CC3)Cl)Cl)NC(N(C)C)=O</smiles> is A hydrochloride obtained by combining cariprazine with one molar equivalent of hydrochloric acid. Used for treatment of schizophrenia and bipolar disorder. It has the role of serotonergic antagonist. It has the role of dopamine agonist. It has the role of second generation antipsychotic. It is also related to or classified as hydrochloride.
The molecule <smiles>C1[C@H](CC[C@@H](C1)CCN2CCN(CC2)C=3C(=C(C=CC3)Cl)Cl)NC(N(C)C)=O.[H+]</smiles> is an organic cation obtained by protonation of cariprazine. It is a conjugate acid of cariprazine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CN1C=2C(C(C3=NC(NC4=C(OC)C=C(C(=C4)NC(C=C)=O)N(CCN(C)C)C)=NC=C3)=C1)=CC=CC2.CS(O)(=O)=O</smiles> is A methanesulfonate (mesylate) salt prepared from equimolar amounts of osimertinib and methanesulfonic acid. It is used for treatment of EGFR T790M mutation positive non-small cell lung cancer. It has the role of antineoplastic agent. It has the role of epidermal growth factor receptor antagonist. It is also related to or classified as methanesulfonate salt.
The molecule <smiles>O=C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(=O)N[C@H](C(N1[C@H](C(=O)O)CCC1)=O)CCSC)=O)CO)=O)CO)=O)CCCNC(=N)N)=O)CCCCN)=O)C)=O)CCCCN)=O)CO)=O)C)[C@@H](N)CC(O)=O</smiles> is A twelve-membered polypeptide comprising the sequence Asp-Ala-Ser-Lys-Ala-Lys-Arg-Ser-Ser-Gly-Met-Pro. It is also related to or classified as polypeptide .
The molecule <smiles>C(NCC(N[C@@H](CC(C)C)B1OC(C(O1)(CC(=O)O)CC(=O)O)=O)=O)(C2=CC(=CC=C2Cl)Cl)=O</smiles> is A glycine derivative that is the amide obtained by formal condensation of the carboxy group of N-(2,5-dichlorobenzoyl)glycine with the amino group of 2,2'-{2-[(1R)-1-amino-3-methylbutyl]-5-oxo-1,3,2-dioxaborolane-4,4-diyl}diacetic acid. A prodrug for ixazomib that is used in combination therapy for treatment of multiple myeloma. It has the role of antineoplastic agent. It has the role of prodrug. It has the role of proteasome inhibitor. It has the role of apoptosis inducer. It has the role of orphan drug. Its functional parent is ixazomib.  It is also related to or classified as dichlorobenzene . It is also related to or classified as benzamides, glycine derivative, oxo dicarboxylic acid, 1,3,2-dioxaborolane.
The molecule <smiles>C1(C(NC2=CC=C(C(=N2)C3=CC(=CC=C3)C(O)=O)C)=O)(C4=CC5=C(C=C4)OC(O5)(F)F)CC1</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid with the aromatic amino group of 3-(6-amino-3-methylpyridin-2-yl)benzoic acid. Used for the treatment of cystic fibrosis. It has the role of CFTR potentiator. It has the role of orphan drug.   It is also related to or classified as organofluorine compound . It is also related to or classified as benzoic acids, pyridines, benzodioxoles, cyclopropanes, aromatic amide.
The molecule <smiles>[C@]12(CC[C@](C[C@@H]1O)(C(C)C)O2)C</smiles> is A cineole in which the 1,4-cineole skeleton is substituted at C-2 with a hydroxy group oriented exo (S configuration). It has the role of human xenobiotic metabolite. It has the role of rat metabolite. It is also related to or classified as cineole.
The molecule <smiles>CN1C=2C(C(C3=NC(NC4=C(OC)C=C(C(=C4)NC(C=C)=O)N(CCN(C)C)C)=NC=C3)=C1)=CC=CC2.[H+]</smiles> is an organic cation obtained by protonation of osimertinib. It is a conjugate acid of osimertinib. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C=1C=C(C2=C(C1N3C(=NN=C3Br)SCC(O)=O)C=CC=C2)C4CC4</smiles> is A member of the class of triazoles that is [(3-bromo-1,2,4-triazol-5-yl)sulfanyl]acetic acid substituted at position 1 of the triazole ring by a 4-cyclopropylnaphthalen-1-yl group. Used for treatment of gout. It has the role of uricosuric drug.     It is also related to or classified as organobromine compound . It is also related to or classified as monocarboxylic acid, naphthalenes, aryl sulfide, triazoles, cyclopropanes.