mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>Nc1c(CC(O)=O)cccc1C(=O)c1ccc(Br)cc1</smiles> is amfenac in which the the hydrogen at the 4 position of the benzoyl group is substituted by bromine. It is used for the management of ocular pain and treatment of postoperative inflammation in patients who have undergone cataract extraction. It was withdrawn from the US market in 1998, following concerns over off-label abuse and hepatic failure. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. Its functional parent is amfenac. It is a conjugate acid of bromfenac(1-).   It is also related to or classified as organobromine compound . It is also related to or classified as benzophenones, aromatic amino acid, substituted aniline.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 4-(dimethylamino)-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C</smiles> is (5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-14-[[oxo-(propan-2-ylamino)methyl]amino]-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(O)=O</smiles> is A dipeptide formed from L-histidine and L-proline residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>O=C1N2[C@H](C(=O)O[C@H]([C@@H](C[C@H]3C[C@@H](O)[C@H](O)CC3)C)CC[C@@H](C=CCCC=CC([C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](CC4)C)C)=O)C)CCCC2</smiles> is Antascomicin A. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C=O)NC(=O)C.CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C=O)NC(=O)C.OS(=O)(=O)O</smiles> is a peptide sulfate salt obtained by combining leupeptin with 0.5 molar equivalents of sulfuric acid. It has a role as a calpain inhibitor, a cathepsin B inhibitor, an EC 3.4.21.4 (trypsin) inhibitor and a serine protease inhibitor.
The molecule <smiles>CC1=CC(=NN1CC(=O)N2CCC(CC2)C3=NC(=CS3)C4=NO[C@@H](C4)C5=C(C=CC=C5F)F)C(F)(F)F</smiles> is a 1-(4-{4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl}piperidin-1-yl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanone that has S configuration at position 5 of the 4,5-dihydro-1,2-oxazole ring. It is an enantiomer of a (R)-oxathiapiprolin.
The molecule <smiles>CC(C)(N)Cc1ccccc1</smiles> is phentermine. It has the role of central nervous system stimulant. It has the role of central nervous system drug. It has the role of sympathomimetic agent. It has the role of adrenergic agent. It has the role of dopaminergic agent. It has the role of appetite depressant. It is also related to or classified as primary amine .
The molecule <smiles>C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H]([NH3+])C(O)=O</smiles> is an alpha-amino-acid cation that is the conjugate acid of L-pyrrolysine, obtained by deprotonation of the alpha-amino group. It is a conjugate acid of L-pyrrolysine. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>S(CC[C@H]1NC(=O)[C@H]2CCCN2C1=O)C</smiles> is Cyclo-(L-Pro-L-Met). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)O</smiles> is an aminodisaccharide that is 2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranose in which the hydroxy group at position 3 has been glycosylated by an alpha-L-threo-hex-4-enopyranosiduronic acid group. It is an amino disaccharide and an oligosaccharide sulfate.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+]</smiles> is a phosphatidylserine 36:1 that is the conjugate base of 1-oleoyl-2-stearoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is a conjugate base of a 1-oleoyl-2-stearoyl-sn-glycero-3-phospho-L-serine.
The molecule <smiles>CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC</smiles> is Di-n-decyl phthalate.  It is also related to or classified as diester . It is also related to or classified as phthalate ester.
The molecule <smiles>O=C1C2=C(OC(=C1)C)C3=C(OC)C=C(OC)C=C3C(=C2O)C4=C5OC(=CC(C5=C(O)C=6C4=CC(OC)=CC6OC)=O)C</smiles> is Isonigerone. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(C)C12CCC(O1)(CC2)C</smiles> is an oxabicycloalkane consisting of p-menthane with an epoxy bridge across positions 1 and 4. It has a role as a plant metabolite, a fumigant insecticide and a central nervous system depressant. It is a cineole and an oxabicycloalkane.
The molecule <smiles>CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O</smiles> is an anthocyanin cation that is delphinidin substituted at position 3 by a 6-O-acetyl-beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-D-glucoside and an anthocyanin cation. It derives from a delphinidin.
The molecule <smiles>CC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a short-chain (3S)-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxypentanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxypentanoyl-CoA.
The molecule <smiles>C=1C(=C2C(C3=C(C=C(O)C(C([O-])=O)=C3C)C(C2=CC1O)=O)=O)O</smiles> is A monocarboxylic acid that is the conjugate base of  laccaic acid D, obtained from the deprotonation of the carboxy group. Major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(3-methoxyphenyl)-3-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(NC1=C(O)C=CC(=C1)COCC2=CC(NC(=O)C)=C(O)C=C2)C</smiles> is Venezueline F. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>OP1(=O)OP(=O)(OP(=O)(O1)O)O</smiles> is the cyclic anhydride of triphosphoric acid. It is a phosphorus oxoacid, an inorganic heterocyclic compound and a cyclic phosphorus acid anhydride. It is a conjugate acid of a cyclotriphosphate(3-).
The molecule <smiles>[C@]12(CCC(=CC1)C)[C@H](CC[C@H]2C)C(=C)C</smiles> is A spiro compound that is 1,8-dimethyl-4-(prop-1-en-2-yl)spiro[4.5]decane that has been dehydrogenated to introduce a double bond at position 8-9 (the 1R,4R,5S isomer).  It is also related to or classified as sesquiterpene . It is also related to or classified as spiro compound.
The molecule <smiles>COC1=CC=C(C=C1)C=O</smiles> is a member of the class of benzaldehydes consisting of benzaldehyde itself carrying a methoxy substituent at position 4. It has a role as an insect repellent, a human urinary metabolite, a plant metabolite and a bacterial metabolite.
The molecule <smiles>CC(=O)c1ccc2Sc3ccccc3N(CCCN3CCN(CCO)CC3)c2c1</smiles> is A member of the class of  phenothiazines that is 10H-phenothiazine substituted by a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at the nitogen atom and an acetyl group at position 2. It has the role of phenothiazine antipsychotic drug. Its functional parent is 10H-phenothiazine. It is also related to or classified as phenothiazines, N-(2-hydroxyethyl)piperazine, N-alkylpiperazine.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=NC=C4</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN=C=O</smiles> is the isocyanate that is methane modified by a single isocyanato substituent. It has a role as an apoptosis inducer and an allergen.
The molecule <smiles>O=C1C=2OC([C@H]3C[C@H](OC(=O)C)[C@@H](C[C@H]3C2C(=O)C=4C1=C(O)C(=C(O)C4)C(C=C)(CO)C)C)(C)C</smiles> is JBIR-79. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>COC(=O)C1=CC(=C(C(=C1)O)O)O</smiles> is a gallate ester obtained by the formal condensation of gallic acid with methanol. It exhibits anti-oxidant, anti-tumor, anti-microbial and anti-inflammatory properties. It has a role as a plant metabolite, an anti-inflammatory agent and an antioxidant.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)OC)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogens at positions 3 and 5 are substituted by a methoxy and a decaprenyl group. It has a role as a human metabolite. It is a methoxybenzoic acid, a monohydroxybenzoic acid and a member of phenols. It derives from a 3-decaprenyl-4,5-dihydroxybenzoic acid. It is a conjugate acid of a 3-decaprenyl-4-hydroxy-5-methoxybenzoate.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CC3</smiles> is N-[(4R,7S,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are docosanoyl and (11Z)-eicosenoyl respectively. It derives from a docosanoic acid and an (11Z)-icos-11-enoic acid.
The molecule <smiles>C(CC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O)[C@@H](C(=O)O)N</smiles> is an S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a hydroxymethyl group. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a S-(hydroxymethyl)glutathione(1-).
The molecule <smiles>BrC1=C(O)C(O)=C(Br)C2=C1OC=3C(O)=C(C4=CC(Br)=C(O)C=C4)C(=C(C23)OC(=O)C)OC(=O)C</smiles> is Boletopsin 13. It is also related to or classified as organobromine compound . It is also related to or classified as dibenzofurans.
The molecule <smiles>OC(=O)c1cc(O)c2cccc(O)c2n1</smiles> is A quinolinemonocarboxylic acid that is quinoline-2-carboxylic acid substituted by hydroxy groups at C-4 and C-8. It has the role of iron chelator. It has the role of metabotropic glutamate receptor agonist. It has the role of vesicular glutamate transport inhibitor. It has the role of animal metabolite. It is a conjugate acid of xanthurenate. It is also related to or classified as dihydroxyquinoline, quinolinemonocarboxylic acid.
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)[O-])O)[O-]</smiles> is a flavonoid oxoanion arising from deprotonation of the 7-hydroxy and sufo groups of quercetin 3-sulfate; major species at pH 7.3. It is a flavonoid oxoanion and an aryl sulfate oxoanion. It is a conjugate base of a quercetin 3-sulfate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCCCCC)O)O</smiles> is a neoglycosphingolipid that is a synthesized C-glycosyl analogue of myelin-derived galactosylceramide (Mye-GalCer). It is a C-glycosyl compound and a neoglycosphingolipid.
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CS(=O)(=O)[O-])O)O)O)O)O</smiles> is trianion of UDP-6-sulfoquinovose arising from deprotonation of diphosphate and sulfonate OH groups; major species at pH 7.3. It derives from a quinovose. It is a conjugate base of an UDP-6-sulfoquinovose.
The molecule <smiles>ClC1=C(O)C=C(C)C2=C1OC=3C=C(O)C=C(C23)C</smiles> is 4-chloro-3,7-dihydroxy-1,9-dimethyldibenzofuran. It is also related to or classified as organochlorine compound . It is also related to or classified as dibenzofurans.
The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H]2[C@@H](C=C[C@@H]1C)C[C@@H](CO)C[C@H]2C</smiles> is Tanzawaic acid M. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>CCC1=CSC(=N1)N2[C@H]([C@@H]([C@@H]2C#N)C3=CC=C(C=C3)C=CC)CO</smiles> is LSM-12098. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COc1cccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)c1</smiles> is A nitrile that acts as an L-type calcium channel blocker. It has the role of vasodilator agent. It has the role of anti-arrhythmia drug. It has the role of calcium channel blocker. It is also related to or classified as nitrile . It is also related to or classified as aromatic ether, tertiary amino compound.
The molecule <smiles>CC1=CC(=C(C(=C1CC2=NCCN2)C)O)C(C)(C)C.Cl</smiles> is a hydrochloride salt resulting from the reaction of equimolar quantities of oxymetazoline and hydrogen chloride. A direct-acting sympathomimetic with marked alpha-adrenergic activity, it is a vasoconstrictor that is used to relieve nasal congestion. It has a role as an alpha-adrenergic agonist, a nasal decongestant, a sympathomimetic agent and a vasoconstrictor agent. It contains an oxymetazoline(1+).
The molecule <smiles>C1C[C@@H](NC1)C(=O)O</smiles> is the D-enantiomer of proline. It has a role as a mouse metabolite. It is a D-alpha-amino acid and a proline. It is a conjugate base of a D-prolinium. It is a conjugate acid of a D-prolinate. It is an enantiomer of a L-proline. It is a tautomer of a D-proline zwitterion.
The molecule <smiles>C1=CC=C2C(C3=C(C(C2=C1)O)C(=CC(=C3N)S(=O)(=O)[O-])NC4=CC(=C(C=C4)S(=O)(=O)[O-])NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)[O-])Cl)O</smiles> is the organosulfonate oxoanion that is the trianion of Reactive Blue 5 quinol form, obtained by loss of a proton from each of the sulfo groups; major species at pH 7.3. It is a conjugate base of a Reactive Blue 5 quinol form.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CNC</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)c1cc(O)c(CCC=O)c(=O)[nH]1</smiles> is A pyridinemonocarboxylic acid that is 1,6-dihydropyridine-2-carboxylic acid substituted by a hydroxy group at position 4, a 2'-formylethyl group at position 5 and an oxo group at position 6 respectively. Its functional parent is picolinic acid. It is a conjugate acid of 5-(2'-formylethyl)-4,6-dihydroxypicolinate. It is also related to or classified as aldehyde . It is also related to or classified as pyridinemonocarboxylic acid, hydroxy monocarboxylic acid, dioxo monocarboxylic acid.
The molecule <smiles>NCCP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> is CMP-2-aminoethylphosphonate. Its functional parent is (2-aminoethyl)phosphonic acid. It is a conjugate acid of CMP-(2-aminoethyl)phosphonate(1-). It is also related to or classified as nucleotide 2-aminoethylphosphonate.
The molecule <smiles>C1=CC=C(C(=C1)C2=CC(=C(C=C2)F)F)NC(=O)C3=NC=CN=C3C(F)(F)F</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of pyrazine-2-carboxylic acid with the amino function of 3',4'-difluoro[1,1'-biphenyl]-2-amine. It has a role as an antifungal agrochemical. It is a monocarboxylic acid amide, an aromatic amide, a member of pyrazines, a member of biphenyls, a difluorobenzene and an organofluorine pesticide.
The molecule <smiles>CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC</smiles> is A diester resulting from the formal condensation of the carboxy groups of adipic acid with 2-ethylhexan-1-ol. It is used as a plasticiser in the preparation of various polymers. It has the role of plasticiser. Its functional parent is 2-ethylhexan-1-ol. Its functional parent is adipic acid.  It is also related to or classified as carboxylic ester . It is also related to or classified as diester . It is also related to or classified as dicarboxylic acids and O-substituted derivatives.
The molecule <smiles>C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(O)[O-]</smiles> is a phosphorus oxoanion resulting from the removal of one proton from the phosphonic acid group of tenofovir. The major microspecies at pH 7.3. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is a conjugate base of a tenofovir (anhydrous).
The molecule <smiles>COc1cc(cc(OC)c1O)\C=C\C(=O)OC(C(O)=O)C(O)=O</smiles> is the ester obtained from formal condensation of sinapic acid and hydroxymalonic acid. Its functional parent is trans-sinapic acid. It is a conjugate acid of sinapoyltartronate(2-). It is also related to or classified as carboxylic ester . It is also related to or classified as dicarboxylic acid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is 1-[(5R,6R,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)[C@@H]4[C@H]([C@@H]3C=C[C@@H](O)CCC[C@@H](C1)O)O4)CC(C)C</smiles> is Xylarisin. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>COC1=CC2=C(C=C1)NC(=O)C(O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a beta-D-glucoside derived from 2-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazine. It has a role as a mouse metabolite and a rat metabolite. It is a beta-D-glucoside, a benzoxazine, an aromatic ether and a monosaccharide derivative. It derives from a HBOA.
The molecule <smiles>CCCCCOC(=O)c1ccccc1C(=O)OCCCCC</smiles> is A  phthalate ester that is the dipentyl ester of benzene-1,2-dicarboxylic acid. It has the role of plasticiser. Its functional parent is pentan-1-ol.  It is also related to or classified as diester . It is also related to or classified as phthalate ester.
The molecule <smiles>C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SC3CN4C=NC=[N+]4C3)C(=O)[O-])[C@@H](C)O</smiles> is a carbapenem antibiotic in which the azetidine and pyrroline rings carry 1-hydroxymethyl and pyrazolo[1,2-a][1,2,4]triazolium-6-ylthio substituents respectively. It has a role as an antibacterial drug. It is a member of carbapenems, a pyrazolotriazole and an organic sulfide.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups specified at position 1 and 2 are palmitoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an all-cis-docosa-7,10,13,16-tetraenoic acid.
The molecule <smiles>O(C1=C(O)C(=CC(=C1)OC)CCCCCCCCCCCCCCC)C</smiles> is Hierridin B. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC</smiles> is the diheptyl ester of benzene-1,2-dicarboxylic acid.  It is also related to or classified as diester . It is also related to or classified as phthalate ester.
The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkenyl and acyl groups are specified asas (1Z)-octadecenyl and linoleoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid. It is a tautomer of a 1-(1Z-octadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>CC1=C(C2=CC3=C(C(=C([N-]3)C=C4[C@@](C(=O)C(=N4)C=C5[C@@](C(=O)C(=N5)C=C1[N-]2)(C)CC(=O)[O-])(C)CC(=O)[O-])C)/C=C/C(=O)[O-])CCC(=O)[O-].[Fe]</smiles> is a cyclic tetrapyrrole anion arising from deprotonation of the four carboxy groups of ferroheme d1; major species at pH 7.3. It is a cyclic tetrapyrrole anion and a tetracarboxylic acid anion. It is a conjugate base of a ferroheme d1.
The molecule <smiles>C1COCCN1C(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=CC(=CC=C3)F</smiles> is 3-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>O=C1C2=C(C(=O)[C@H]3[C@@]1(O3)C/C=C(/C(=O)O)\C)C4O[C@H]([C@@H]2[C@@H]5[C@H](OC=C6[C@@]45C(=O)[C@]7(O[C@H]7C6=O)C/C=C(/C(=O)O)\C)CCCCC)CCCCC</smiles> is Torreyanic acid. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC</smiles> is Di-n-octyl phthalate.  It is also related to or classified as diester . It is also related to or classified as phthalate ester.
The molecule <smiles>CCCCCCCCCOC1=CC2=C(C=C1)NC=C2CCN.C(=O)(C(=O)O)O</smiles> is an oxalate salt obtained by reaction of 5-nonyloxytryptamine with one equivalent of oxalic acid. 5-HT1B selective agonist, several times more potent than sumatriptan and inactive as a 5-HT1A agonist (Ki at 5-HT1B = 1 nM, selectivity over 5-HT1A > 300-fold). It has a role as a serotonergic agonist. It contains a 5-nonyloxytryptaminium(1+).
The molecule <smiles>CC/C=C\\C[C@@H](C/C=C/1\\[C@H](C=CC1=O)C/C=C\\CCCC(=O)[O-])O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of Delta(12)-prostaglandin J3. obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a Delta(12)-prostaglandin J3.
The molecule <smiles>CCN(N=O)C(N)=O</smiles> is A member of the class of N-nitrosoureas that is urea in which one of the nitrogens is substituted by ethyl and nitroso groups. It has the role of alkylating agent. It has the role of mutagen. It has the role of genotoxin. It has the role of carcinogenic agent. Its functional parent is urea. It is also related to or classified as N-nitrosoureas.
The molecule <smiles>C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O</smiles> is a naphthoquinone compound having a 4-(4-chlorophenyl)cyclohexyl group at the 2-position and a hydroxy substituent at the 3-position. It has a role as an antimalarial, an antifungal agent, an EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor, an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor and an EC 1.10.2.2 (quinol--cytochrome-c reductase) inhibitor. It is a member of monochlorobenzenes and a hydroxy-1,4-naphthoquinone.
The molecule <smiles>O=C1N[C@H](C(=O)N2[C@]1(O)CCC2)CC3=CC=CC=C3</smiles> is Cyclo(L-6-Hyp-L-Phe). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.