mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COc1ccc(CCN(C)CCC[C@@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC</smiles> is A 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile that has R configuration. It competitively inhibits the multidrug resistance efflux pump P-glycoprotein (MDR-1, EC 3.6.3.44), thereby potentially increasing the effectiveness of a wide range of antineoplastic drugs which are inactivated by MDR-1 mechanisms. Dexverapamil exhibits lower calcium antagonistic activity and toxicity than racemic verapamil. It has the role of EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor. It is also related to or classified as 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile .
The molecule <smiles>CC(C)(C)c1[nH]c2c(cc(cc2c1C[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCc1ccccc1)C(C)(C)C)C(C)(C)C</smiles> is A tripeptide that is the 2-phenylethyl amide of L-arginyl-2,5,7-tri-tert-butyl-L-tryptophyl-L-arginine. It has the role of antimicrobial agent. It has the role of peptidomimetic. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as tripeptide .
The molecule <smiles>[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C\C(CCCCCCCC)OO</smiles> is is_a_ CHEBI:64517 in which 1 and 2-acyl groups are specified as hexadecanoyl and 10-hydroperoxy 8E-octadecenoyl respectively. It is also related to or classified as organic molecular entity.
The molecule <smiles>c1[nH+][nH]c2ccccc12.Cl[Ru-3](Cl)(Cl)(Cl)([n+]1cc2ccccc2[nH]1)[n+]1cc2ccccc2[nH]1</smiles> is A ruthenium coordination entity that is the indazolium salt of tetrachloro[bis(1H-indazole-kappaN(2))]ruthenate. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It is also related to or classified as ruthenium coordination entity.
The molecule <smiles>COc1ccc(CC[NH+](C)CCC[C@@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of dexverapamil. It is a conjugate acid of dexverapamil. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CO[C@H]1CC\C=C(\C)/C=C/C[C@H](OC)\C=C(/C)\C=C\[C@@H](C)\C=C\C(=O)O[C@@H]([C@@H](C)\C=C\C=C\1)C(\C)=C\C=C(/C)CNC(=O)[C@H](CO)NC=O</smiles> is A macrolide that is isolated from the marine tunicate Eudistoma cf. rigida and exhibits potent in vitro cytotoxic activity. It has the role of antineoplastic agent. It has the role of marine metabolite. Its functional parent is L-serine.  It is also related to or classified as macrolide . It is also related to or classified as ether . It is also related to or classified as formamides.
The molecule <smiles>CO[C@H]1CC\C=C(\C)/C=C/C[C@H](OC)\C=C(/C)\C=C\[C@@H](C)\C=C(C)\C(=O)O[C@@H]([C@@H](C)\C=C\C=C\1)C(\C)=C\C=C(/C)CNC(=O)[C@H](CO)NC=O</smiles> is A macrolide that is isolated from the marine tunicate Eudistoma cf. rigida and exhibits potent in vitro cytotoxic activity. It has the role of antineoplastic agent. It has the role of marine metabolite. Its functional parent is L-serine.  It is also related to or classified as macrolide . It is also related to or classified as ether . It is also related to or classified as formamides.
The molecule <smiles>O=C1CCCCN1</smiles> is A delta-lactam that is piperidine which is substituted by an oxo group at position 2. It has the role of EC 1.2.1.88 (L-glutamate gamma-semialdehyde dehydrogenase) inhibitor.  It is also related to or classified as delta-lactam . It is also related to or classified as piperidones.
The molecule <smiles>COc1ccc(CCN(C)CCC[C@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC</smiles> is A 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile that has S configuration. It is also related to or classified as 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile .
The molecule <smiles>[Na+].[Na+].[O-][Se]([O-])(=O)=O</smiles> is an inorganic sodium salt having selenate as the counterion. It has the role of fertilizer. It has the role of EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It has the role of anticonvulsant. It is also related to or classified as inorganic sodium salt.
The molecule <smiles>[H][C@@]1(C[C@H](C)[C@]2(CC[C@]3(C)C[C@@]4([H])[C@]([H])(C(=O)C[C@@]4(C)O)\C(C=O)=C/C[C@@]23[H])O1)C=C(C)C</smiles> is A sesterterpenoid that is ophiobolane with a hydroxy group at position 3, oxo groups at positions 5 and 25, double bonds at positions 7-8 and 19-20, and an oxygen link between positions 14 and 18.  It is also related to or classified as tertiary alcohol .   It is also related to or classified as enal . It is also related to or classified as sesterterpenoid, oxaspiro compound, cyclic ketone.
The molecule <smiles>CCCCCCCCC(OO)\C=C\CCCCCCC(O)=O</smiles> is A hydroperoxy fatty acid that is 10-hydroperoxy derivative of (8E)-octadecenoic acid. Its functional parent is oleic acid. It is a conjugate acid of 10-hydroperoxy-8E-octadecenoate. It is also related to or classified as hydroperoxyoctadecenoic acid.
The molecule <smiles>COc1ccc(C(=O)Nc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(nc12)C(F)(F)F</smiles> is an aromatic amide resulting from the formal condensation of the carboxy group of 8-methoxy-2-(trifluoromethyl)quinoline-5-carboxylic acid with the primary amino group of 3,5-dichloropyridin-4-amine 1-oxide. It is a potent inhibitor of phosphodiesterase IV (PDE4). It has the role of phosphodiesterase IV inhibitor.  It is also related to or classified as monocarboxylic acid amide .  It is also related to or classified as organofluorine compound . It is also related to or classified as quinolines, aromatic ether, pyridine N-oxides, chloropyridine, aromatic amide.
The molecule <smiles>CCN(CC)C(=O)SCc1ccccc1Cl</smiles> is A monothiocarbamic ester that is carbamothioic S-acid substituted by two ethyl groups at the nitrogen atom and a 2-chlorobenzyl group at the the sulfur atom. It has the role of herbicide. It has the role of xenobiotic. It has the role of environmental contaminant. It is also related to or classified as monothiocarbamic ester, monochlorobenzenes.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(OO)\C=C\CCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which 1 and 2-acyl groups are specified as palmitoyl (hexadecanoyl) and (10E)-9-hydroperoxyoctadecenoyl respectively. Its functional parent is hexadecanoic acid. Its functional parent is 9-hydroperoxy-10E-octadecenoic acid. It is also related to or classified as oxidized glycerophosphocholine zwitterion . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CCCCCCC\C=C\C(CCCCCCCC([O-])=O)OO</smiles> is A hydroperoxy fatty acid anion resulting from the deprotonation of the carboxy group of 9-hydroperoxy-10E-octadecenoic acid. The major species at pH 7.3. It is also related to or classified as hydroperoxyoctadecenoate.
The molecule <smiles>CS(O)(=O)=O.C1CCC(CC1)c1ccc2n3CCNC4CCCc(c34)c2c1</smiles> is A racemate composed of equimolar amounts of (R)- and (S)-tetrindole mesylate. It has the role of antidepressant. It has the role of serotonergic agonist. It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor. It is also related to or classified as racemate.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@@H]([NH3+])CO</smiles> is an organic cation obtained by protonation of the amino group of 1-hexadecyl-2-amino-2-deoxy-sn-glycerol; major species at pH 7.3. It is also related to or classified as primary ammonium ion . It is also related to or classified as organic cation.
The molecule <smiles>Nc1ccc(cc1)S(=O)(=O)Nc1ccnn1-c1ccccc1</smiles> is A sulfonamide that is sulfanilamide in which the sulfonamide nitrogen is substituted by a 1-phenyl-1H-pyrazol-5-yl group. It is a selective inhibitor of cytochrome P450 (CYP) 2C9 isozyme, and antibacterial agent. It has the role of antibacterial drug. It has the role of P450 inhibitor. It has the role of EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor. It has the role of EC 1.14.13.67 (quinine 3-monooxygenase) inhibitor.     It is also related to or classified as sulfonamide . It is also related to or classified as pyrazoles, substituted aniline, primary amino compound, sulfonamide antibiotic.
The molecule <smiles>CCCCCCCCC[C@@H](O)CC(=O)N[C@H]1COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)\C(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CO)NC1=O)=C\C)[C@H](O)C(O)=O)[C@H](O)CCl</smiles> is A member of the class of syringomycins that has 3-hydroxydodecanoyl as the fatty acyl tail group. It is isolated from Pseudomonas syringae pv. syringae and exhibits phytotoxic and antifungal properties. It has the role of antifungal agent. It has the role of phytotoxin. It is also related to or classified as lipopeptide antibiotic, syringomycin.
The molecule <smiles>CS(O)(=O)=O.C1CCC(CC1)c1ccc2n3CCN[C@@H]4CCCc(c34)c2c1</smiles> is A methanesulfonate (mesylate) salt prepared from equimolar amounts of (R)-tetrindole and methanesulfonic acid. It is also related to or classified as methanesulfonate salt.
The molecule <smiles>Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1</smiles> is A member of the class of imidazoles that is 1-ethyl-1H-imidazole in which one of the hydrogens of the methyl group is replaced by a (4-chlorobenzyl)sulfanediyl group while a second is replaced by a 2,4-dichlorophenyl group. It is also related to or classified as organic sulfide . It is also related to or classified as dichlorobenzene . It is also related to or classified as imidazoles, monochlorobenzenes.
The molecule <smiles>Cl.C1CCC(CC1)c1ccc2n3CCNC4CCCc(c34)c2c1</smiles> is A racemate composed of equimolar amounts of (R)- and (S)-tetrindole hydrochloride. It has the role of antidepressant. It has the role of serotonergic agonist. It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor. It is also related to or classified as racemate.
The molecule <smiles>Cl.C1CCC(CC1)c1ccc2n3CCN[C@@H]4CCCc(c34)c2c1</smiles> is A hydrochloride prepared from equimolar amounts of (R)-tetrindole and hydrochloric acid. It is also related to or classified as hydrochloride.
The molecule <smiles>CS(O)(=O)=O.C1CCC(CC1)c1ccc2n3CCN[C@H]4CCCc(c34)c2c1</smiles> is A methanesulfonate (mesylate) salt prepared from equimolar amounts of (S)-tetrindole and methanesulfonic acid. It is also related to or classified as methanesulfonate salt.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCCCCCCC(O)=O</smiles> is A long-chain omega-3 fatty acid that is docosanoic acid having three double bonds located at positions 13, 16 and 19 (the (13Z,16Z,19Z-geoisomer). It is a conjugate acid of (13Z,16Z,19Z)-docosatrienoate. It is also related to or classified as omega-3 fatty acid, docosatrienoic acid.
The molecule <smiles>C[C@H]1CN(CCN1)c1cc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F</smiles> is 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid that has S configuration. It has the role of antiinfective agent. It has the role of antibacterial drug. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is also related to or classified as 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid .
The molecule <smiles>CC1CN(CCN1)c1cc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F</smiles> is A quinolone that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted at positions 1, 6, and 7 by 2,4-difluorophenyl, fluorine, and 3-methylpiperazin-1-yl groups, respectively.    It is also related to or classified as organofluorine compound . It is also related to or classified as quinolone, monocarboxylic acid, amino acid, N-arylpiperazine, secondary amino compound, quinolone antibiotic, tertiary amino compound.
The molecule <smiles>C1CCC(CC1)c1ccc2n3CC[NH2+][C@H]4CCCc(c34)c2c1</smiles> is (S)-tetrindole(1+). It is a conjugate acid of (S)-tetrindole. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@@H]([NH3+])COP([O-])([O-])=O</smiles> is an anionic phospholipid that is the conjugate base of 1-O-palmityl-2-desoxy-2-amino-sn-glycero-3-phosphate. Its functional parent is 1-hexadecyl-2-ammonio-2-deoxy-sn-glycerol. It is also related to or classified as anionic phospholipid.
The molecule <smiles>C1CCC(CC1)c1ccc2n3CC[NH2+][C@@H]4CCCc(c34)c2c1</smiles> is an organic cation obtained by protonation of the secondary amino group of (R)-tetrindole. It is a conjugate acid of (R)-tetrindole. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is 6-Deoxy-D-glucos-6-yl corynomycolate in which the configurations at the 2- and 3-positions of the corynomycolate moiety are both R. It is also related to or classified as 6-deoxy-D-glucos-6-yl corynomycolate .
The molecule <smiles>Cl.C1CCC(CC1)c1ccc2n3CCN[C@H]4CCCc(c34)c2c1</smiles> is A hydrochloride obtained by combining equimolar amounts of (S)-tetrindole and hydrochloric acid. It is also related to or classified as hydrochloride.
The molecule <smiles>C1CCC(CC1)c1ccc2n3CCN[C@@H]4CCCc(c34)c2c1</smiles> is an 8-cyclohexyl-2,3,3a,4,5,6-hexahydropyrazino[3,2,1-jk]carbazole that is the (R)-enantiomer of tetrindole. It is also related to or classified as 8-cyclohexyl-2,3,3a,4,5,6-hexahydropyrazino[3,2,1-jk]carbazole .
The molecule <smiles>[O-]C(=O)CCCCCCCC=O</smiles> is an aldehydic acid anion that is the conjugate base of 9-oxononanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is also related to or classified as medium-chain fatty acid anion .  It is also related to or classified as omega-oxo fatty acid anion . It is also related to or classified as aldehydic acid anion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A mycolate ester formed by esterification of (2R,3R,20Z,35Z)-3-hydroxy-2-tetracosanylhexapentaconta-20,35-dienoic acid with the 6-OH of D-glucose. (C80 is the average tail length of a reported naturally occurring range of 72-86 carbon atoms.). Its functional parent is D-glucopyranose. It is also related to or classified as mycolate ester.
The molecule <smiles>CCOC(=O)C1(CCC=CC1N(C)C)c1ccccc1</smiles> is an amino acid ester that is the ethyl ester of cyclohex-3-ene-1-carboxylic acid in which the cyclohexane ring is substituted at positions 1 and 2 by phenyl and dimethylamino groups, respectively. It has four possible diastereoisomers; the opioid analgesic drug tilidine is a racemate comprising the two trans diastereoisomers. Its functional parent is ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate. It is also related to or classified as ethyl ester . It is also related to or classified as amino-acid ester, tertiary amino compound.
The molecule <smiles>C1CCC(CC1)c1ccc2n3CCNC4CCCc(c34)c2c1</smiles> is an organic heterotetracyclic compound that is 2,3,3a,4,5,6-hexahydropyrazino[3,2,1-jk]carbazole carrying a cyclohexyl substituent at position 8. It is also related to or classified as organic heterotetracyclic compound.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O</smiles> is A 2-acyl-sn-glycero-3-phosphoserine(1-) in which the 2-acyl group is specified as arachidonoyl. It is also related to or classified as 2-acyl-sn-glycero-3-phosphoserine(1-) .
The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCCCCCCC([O-])=O</smiles> is A long-chain polyunsaturated fatty acid anion that is the conjugate base of (13Z,16Z,19Z)-docosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as docosatrienoate . It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as polyunsaturated fatty acid anion.
The molecule <smiles>CCCC(S)CCOC(C)=O</smiles> is an acetate ester obtained by formal O-acetylation of 3-mercaptohexanol. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is 3-mercaptohexanol. It is also related to or classified as acetate ester . It is also related to or classified as alkanethiol .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as palmitoyl and butanoyl respectively. Its functional parent is hexadecanoic acid. Its functional parent is butyric acid. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as palmitoyl and valeroyl respectively. Its functional parent is hexadecanoic acid. Its functional parent is valeric acid. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CCOC(=O)[C@@]1(CCC=C[C@H]1N(C)C)c1ccccc1</smiles> is an ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate that has S configuration at the carbon bearing the phenyl group and R configuration at the carbon bearing the dimethylamino group. The opioid analgesic tilidine is the racemate comprising equimolar amounts of dextilidine and its enantiomer, ent-dextilidine. A prodrug, tilidine is converted by the liver to the active analgesic, nortilidine; virtually all of the opioid activity resides in the (1S,2R) isomer (i.e. the isomer derived from dextilidine). It has the role of opioid analgesic. It has the role of prodrug. It is also related to or classified as ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate .
The molecule <smiles>C1CCC(CC1)c1ccc2n3CCN[C@H]4CCCc(c34)c2c1</smiles> is an 8-cyclohexyl-2,3,3a,4,5,6-hexahydropyrazino[3,2,1-jk]carbazole that is the (S)-enantiomer of tetrindole. It is also related to or classified as 8-cyclohexyl-2,3,3a,4,5,6-hexahydropyrazino[3,2,1-jk]carbazole .
The molecule <smiles>C[C@@H]1CN(CCN1)c1cc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F</smiles> is 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid that has R configuration. It has the role of antiinfective agent. It has the role of antibacterial drug. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is also related to or classified as 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid .
The molecule <smiles>CCOC(=O)[C@]1(CCC=C[C@@H]1N(C)C)c1ccccc1</smiles> is an ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate that has R configuration at the carbon bearing the phenyl group and S configuration at the carbon bearing the dimethylamino group. It is the enantiomer of dextilidine; the opioid analgesic tilidine is the racemate comprising equimolar amounts of dextilidine and ent-dextilidine. It is also related to or classified as ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate .
The molecule <smiles>CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CNCCCC[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CSC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSC4C)C(=O)N[C@@H](CS[C@H]2C)C(=O)N3)NC1=O)[C@@H](O)C(O)=O)C(O)=O</smiles> is A 19-membered heterodetic cyclic peptide that is isolated from Streptoverticillium cinnamoneus. It exhibits antiproliferative properties and induces apoptosis in tumour cells and has been used for treatment of cystic fibrosis. It has the role of antimicrobial agent. It has the role of apoptosis inducer. It has the role of bacterial metabolite.  It is also related to or classified as macrocycle . It is also related to or classified as heterodetic cyclic peptide.
The molecule <smiles>N[C@H](Cc1cccs1)C(O)=O</smiles> is an alanine derivative that is D-alanine in which one of the methyl hydrogens is replaced by a 2-thienyl group. Its functional parent is D-alanine. It is also related to or classified as D-alpha-amino acid . It is also related to or classified as thiophenes.
The molecule <smiles>OC(CCl)C(O)=O</smiles> is A 2-hydroxy monocarboxylic acid that is lactic acid in which one of the methyl hydrogens is replaced by a chloro group. Its functional parent is rac-lactic acid. It is also related to or classified as organochlorine compound . It is also related to or classified as 2-hydroxy monocarboxylic acid.
The molecule <smiles>CCOC(=O)C1(CCC=CC1NC)c1ccccc1</smiles> is an amino acid ester that is the ethyl ester of cyclohex-3-ene-1-carboxylic acid in which the cyclohexane ring is substituted at positions 1 and 2 by phenyl and methylamino groups, respectively. It is also related to or classified as ethyl ester . It is also related to or classified as secondary amino compound, beta-amino acid ester.
The molecule <smiles>CCOC(=O)[C@]1(CCC=C[C@@H]1NC)c1ccccc1</smiles> is an ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate that is ent-dextilidine in which one of the methyl groups attached to the nitrogen is replaced by hydrogen. ent-Dextilidine is metabolised to (1R,2S)-nortilidine by the liver. It has the role of drug metabolite. It has the role of NMDA receptor antagonist. It is also related to or classified as ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate .
The molecule <smiles>CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(N)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A 3beta-sterol that is cholesterol substituted at position 7 by an amino group. It has the role of antibacterial agent. Its functional parent is cholesterol. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 3beta-sterol . It is also related to or classified as cholestanoid, primary amino compound.
The molecule <smiles>NC(Cc1c[nH]c2ccc(F)cc12)C(O)=O</smiles> is A non-proteinogenic alpha-amino acid that is tryptophan in which the hydrogen at position 5 on the indole ring is replaced by a fluoro group.  It is also related to or classified as organofluorine compound . It is also related to or classified as tryptophan derivative, non-proteinogenic alpha-amino acid.
The molecule <smiles>[Br-].[Br-].C[N+]1(CCCCCCCCCCCCCCCC[N+]2(C)CCCC2)CCCC1</smiles> is A quaternary ammonium salt that is the dibromide salt of 1,1'-hexadecane-1,16-diylbis(1-methylpyrrolidinium). It is also related to or classified as quaternary ammonium salt, organic bromide salt.
The molecule <smiles>CCOC(=O)[C@@]1(CCC=C[C@H]1NC)c1ccccc1</smiles> is A ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate that is dextilidine in which one of the methyl groups attached to the nitrogen is replaced by hydrogen. Dextilidine is a prodrug for  (1S,2R)-nortilidine, being metabolised to it by the liver. It has the role of opioid analgesic. It has the role of drug metabolite. It is also related to or classified as ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate .
The molecule <smiles>Brc1ccc2[nH]c(=O)oc2c1</smiles> is A member of the class of benzoxazoles that is 2-benzoxazolinone substituted at position 6 by a bromo group. It is also related to or classified as organobromine compound . It is also related to or classified as benzoxazole.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino pentasaccharide consisting of a di-N-acetylated lactosediamine to which is linked (1->3) an alpha-L-fucosyl residue and which is in turn linked (1->3) to the galectose residue of a second lactose moiety. Saccharide portion of the antigen lacdiNAc fucopentaose-BSA. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.