mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1O</smiles> is an organophosphate oxoanion arising from deprotonation of the six diphosphate OH groups of guanosine 3',5'-bis(diphosphate); major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
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)CC3=CN=CC=C3</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-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>C(CCCCCCCC(=O)OC(CCCCCCCC(=O)[O-])CCCCCCCCC)CCCCCCCCC</smiles> is A monocarboxylic acid anion that is the conjugate base of 9-(octadecanoyloxy)octadecanoic acid, obtained by 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](CCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (7R)-7-hydroxyoctanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is (7R)-7-hydroxyoctanoic acid. It is a conjugate acid of ascr#14(1-). It is also related to or classified as monocarboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>C1(C(C(C2C(C1O)O2)O)O)O</smiles> is an epoxide resulting from the epoxidation of the double bond of a conduritol. It is a cyclitol, an epoxide and a tetrol. It derives from a conduritol.
The molecule <smiles>C1(=CNC2=C1C=CC=C2)C[C@@H](C(=O)[O-])[NH+](C)C</smiles> is major microspecies at pH 7.3. Its functional parent is N(alpha)-methyl-L-tryptophan zwitterion. It is also related to or classified as N-methyl-amino acid, amino-acid zwitterion.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(5R,6S,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]-3-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=3OC(=CC(=O)C3C(O)=C2)C4=CC=CC=C4)CO</smiles> is Wogonin 7-O-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A quadruply-charged organic cation arising from protonation of the four amino groups of kanamycin A; major species at pH 7.3. It has the role of bacterial metabolite. It is a conjugate acid of kanamycin A. It is also related to or classified as organic cation.
The molecule <smiles>CN1C=C(C(=N1)C(=O)NC2C3CC4CC2CC(C3)C4)Br</smiles> is N-(2-adamantyl)-4-bromo-1-methyl-3-pyrazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O</smiles> is A dTDP-sugar having 4-dehydro-6-deoxy-L-mannose as the sugar portion. Its functional parent is dTDP-L-mannose. It is a conjugate acid of dTDP-4-dehydro-6-deoxy-L-mannose(2-). It is also related to or classified as dTDP-sugar .
The molecule <smiles>CCCCCC\C=C\CCCCCCCCCC(O)=O</smiles> is the trans- isomer of vaccenic acid. It is a conjugate acid of trans-vaccenate(1-). It is also related to or classified as vaccenic acid .
The molecule <smiles>CCCCC\C=C/C[C@H](O)\C=C\C=C/C\C=C/CCCC(O)=O</smiles> is A HETE having a (12S)-hydroxy group and (5Z)-, (8Z)-, (10E)- and (14Z)-double bonds. It has the role of pro-angiogenic agent. It has the role of human metabolite. It is a conjugate acid of 12(S)-HETE(1-). It is also related to or classified as (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid . It is also related to or classified as HETE.
The molecule <smiles>C[C@H](CCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is A monocarboxylic acid anion that is conjugate base of ascr#14 resulting 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>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O)O</smiles> is a mannosylinositol phosphorylceramide compound having a hexacosanoyl group amide-linked to a C18 phytosphingosine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(t18:0/2-OH-26:0). It is a conjugate acid of a Man-1-2-Ins-1-P-Cer(t18:0/2-OH-26:0)(1-).
The molecule <smiles>O(C=1C(C2=C(O)C3=C(C(=O)C2=O)C(O)=CC=C3)=C(C=C(C1)C)C(O)=O)C</smiles> is 2-(1,5-Dihydroxy-3,4-dioxonaphthalen-2-yl)-3-methoxy-5-methylbenzoic acid. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>N1(CCC(CC1)OC(N[C@H](C(N[C@H](C=O)C[C@H]2C(NCC2)=O)=O)CC(C)C)=O)C(=O)OC(C)(C)C</smiles> is Tert-butyl 4-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]piperidine-1-carboxylate. It has the role of anticoronaviral agent. It is also related to or classified as leucine derivative.
The molecule <smiles>O1C(C=CC2=C1C3=C(NC2=O)C=CC(OC)=C3)(C)C</smiles> is 9-Methoxy-2,2-dimethyl-6H-pyrano[3,2-c]quinolin-5-one. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>C[C@H](CCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of ascr#13-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O)NC(=O)C)NC(=O)C</smiles> is a polyprenyl glycosyl phosphate consisting of the trisaccharide alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac linked via a diphospho group to tritrans,heptacis-undecaprenol. It is a conjugate acid of an alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-).
The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccccc1)c1ccccc1)C(O)=O</smiles> is carfecillin. Its functional parent is carbenicillin. It is a conjugate acid of carfecillin(1-). It is also related to or classified as penicillin .
The molecule <smiles>O[N+]([O-])=O</smiles> is A nitrogen oxoacid of formula HNO3 in which the nitrogen atom is bonded to a hydroxy group and by equivalent bonds to the remaining two oxygen atoms. It has the role of reagent. It has the role of protic solvent. It is a conjugate acid of nitrate. It is also related to or classified as nitrogen oxoacid.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COP(O)(O)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is A disaccharide phosphate that is N-acetyl-6-O-phospho-beta-D-glucosamine having a beta-D-galactosyl residue attached at O-4. It is also related to or classified as amino disaccharide, glucosamine oligosaccharide, disaccharide phosphate.
The molecule <smiles>C[C@H](CCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#13. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(=CCC1=C(C2=C(C=C1O)OC(=C(C2=O)CC=C(C)C)C3=C(C=C(C=C3)O)O)O)C</smiles> is a tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7, 2' and 4' and prenyl groups at positions 3 and 6. Isolated from Morus nigra, it exhibits antibacterial and cytotoxic activities. It has a role as an antibacterial agent, an antineoplastic agent and a plant metabolite.
The molecule <smiles>N12[C@@]3([C@](C[C@H]1C(N([C@H](C2=O)C)[C@@H](C(=O)[O-])CCC4=CC=CC=C4)=O)(CCC3)[H])[H]</smiles> is minor metabolite of ramipril; species at pH 7.3. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)NC(C)C)C</smiles> is (4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(1-oxopropylamino)-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H]C(=O)C1=C/C[C@@]2([H])[C@]([H])(CC[C@]2(C)C[C@@]2([H])[C@]\1([H])C(=O)C[C@@]2(C)O)[C@@H](C)CCC=C(C)C</smiles> is A sesterterpenoid that is ophiobolane with a hydroxy group at position 3, oxo group at positions 5, formyl group at position 7, and double bonds at positions 7-8 and 19-20. It has the role of nematicide. It has the role of antineoplastic agent. It has the role of chemokine receptor 5 antagonist. It has the role of apoptosis inducer. It has the role of fungal metabolite. 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 enal . It is also related to or classified as sesterterpenoid, carbotricyclic compound, cyclic ketone, olefinic compound.
The molecule <smiles>CCC(=O)N1C(CSC1C2=CC=C(C=C2)OC)C(=O)N3CCCC3</smiles> is 1-[2-(4-methoxyphenyl)-4-[oxo(1-pyrrolidinyl)methyl]-3-thiazolidinyl]-1-propanone. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCC1=NC2=C(C(=C(S2)C)C)C(=N1)SCC(=O)N3C(CC4=CC=CC=C43)C</smiles> is 2-[(5,6-dimethyl-2-propyl-4-thieno[2,3-d]pyrimidinyl)thio]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone. It is also related to or classified as thienopyrimidine . It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>O(C(CCCCCCCCC/C=C/CCCCCC)=O)[C@H](C[N+](C)(C)C)CC([O-])=O</smiles> is an O-acyl-D-carnitine in which the acyl group is specified as (11E)-octadecenoyl. It has the role of human xenobiotic metabolite. Its functional parent is trans-vaccenic acid. It is also related to or classified as O-acyl-D-carnitine . It is also related to or classified as O-octadecenoylcarnitine .
The molecule <smiles>O=C1N[C@H](C(=O)N2C1=CC=3C4=C(C=CC=C4)NC3C(C=C2)(C)C)CC5(O)C(=O)N(C(C=C)(C)C)C6=C5C=CC=C6</smiles> is Okaramine R. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H](CCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,6R)-6-hydroxyhept-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of  the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is (2E,7R)-7-hydroxyoct-2-enoic acid. It is a conjugate acid of ascr#13(1-). It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>COC1=CC=C(C=C1)C2=CC(=C3C4=CC(=C(C=C4OC3=C2OC)O)O)OC</smiles> is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by methoxy groups at positions 6 and 9, hydroxy groups at positions 2 and 3 and a 4-methoxyphenyl group at position 7. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is an aromatic ether, a member of catechols and a member of dibenzofurans.
The molecule <smiles>CCOC(=O)CN1C(=O)C(=CC2=C(C(=CC=C2)[N+](=O)[O-])O)SC1=O</smiles> is 2-[5-[(2-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-3-thiazolidinyl]acetic acid ethyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>[Ba++]</smiles> is barium(2+). It has the role of cofactor. It is also related to or classified as monoatomic dication . It is also related to or classified as barium cation, divalent metal cation.
The molecule <smiles>C=12C=CC=CC1NC=C2C[C@]3(C(=O)/C(=C(\C)/[O-])/C(N3)=O)[H]</smiles> is cyclo-acetoacetyl-L-tryptophan(1-). Its functional parent is L-tryptophan. It is also related to or classified as cyclic ketone.
The molecule <smiles>[C@@H](COCCCCCCCCCC/C=C\CCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])O</smiles> is A 1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as (11Z)-octadecenyl. It has the role of human xenobiotic metabolite. It is also related to or classified as 1-alkyl-sn-glycero-3-phosphocholine . It is also related to or classified as lysophosphatidylcholine O-18:1 .
The molecule <smiles>C[C@H](CCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#13. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1CC[NH2+][C@@H](C1)C(=O)[O-]</smiles> is the zwitterion of L-pipecolic acid formed by proton transfer from the carboxy group to nitrogen; major species at pH 7.3. It is a tautomer of a L-pipecolic acid.
The molecule <smiles>C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(O)=O</smiles> is A dipeptide that is the active metabolite of ramipril. An angiotensin-converting enzyme (ACE) inhibitor, used to treat high blood pressure and congestive heart failure. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It has the role of drug metabolite. It has the role of matrix metalloproteinase inhibitor. It has the role of cardioprotective agent. It has the role of bradykinin receptor B2 agonist. It is a conjugate acid of ramiprilat(1-).    It is also related to or classified as dipeptide . It is also related to or classified as dicarboxylic acid, azabicycloalkane, cyclopentapyrrole.
The molecule <smiles>O=C1OC2=C(C3=C(C(=O)O[C@@H]3O)C(=C2COC(=O)/C=C/C(=O)O)O)OC4=C1C(=CC(=C4C=O)O)C</smiles> is Quaesitic acid. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C=12N([C@@H]3O[C@H](COP([O-])([O-])=O)[C@H](C3)O)C=NC1C(=NC(=N2)N)OC</smiles> is major microspecies at pH 7.3. Its functional parent is 2'-deoxyguanosine 5'-monophosphate(2-). It is also related to or classified as 2'-deoxynucleoside 5'-monophosphate(2-) .
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C</smiles> is 1-[(4S,7R,8S)-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]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CCCCCCCCCC)CCC(CCCC(O)=O)O</smiles> is A hydroxyoctadecanoic acid that is octadecanoic acid (stearic acid) in which one of the hydrogens at position 5 has been replaced by a hydroxy group. It is a conjugate acid of 5-hydroxyoctadecanoate. It is also related to or classified as hydroxyoctadecanoic acid.
The molecule <smiles>O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C=C1C3=CC(O)=C(O)C=C3</smiles> is 5,7,3',4'-Tetrahydroxy-6,8-dimethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CCCC(OC4OC(C)C(O)CC4O)C</smiles> is conjugate base of ascr#12-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>C/C(=C/C(=O)O)/C(=O)O</smiles> is a dicarboxylic acid consisting of maleic acid having a methyl substituent at the 2-position. It has a role as a human metabolite. It derives from a maleic acid. It is a conjugate acid of a citraconate(2-).
The molecule <smiles>S1C(NC(C)SC1C)C(CC)C</smiles> is Dihydro-2,4-dimethyl-6-(1-methylpropyl)-4H-1,3,5-dithiazine. It is also related to or classified as organic heteromonocyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>COC1=CC=C(C[C@H]([NH3+])C([O-])=O)C=C1OC</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 3,4-dimethoxy-L-phenylalanine; major species at pH 7.3. Its functional parent is L-dopa zwitterion. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>O=C(O)N1CCC(N)CC1</smiles> is 4-Amino-1-piperidinecarboxylic acid.  It is also related to or classified as carboxylic acid . It is also related to or classified as piperidines.
The molecule <smiles>N1(CCC(CC1)(OC(N[C@H](C(N[C@H](C=O)C[C@H]2C(NCC2)=O)=O)CC(C)C)=O)CC=3C=CC=CC3)S(C)(=O)=O</smiles> is (4-Benzyl-1-methylsulfonylpiperidin-4-yl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate. It has the role of anticoronaviral agent. It is also related to or classified as leucine derivative.
The molecule <smiles>COC1=C(C=C(C=C1)C(=O)COC(=O)CN2CC(=O)OC3=CC=CC=C32)Br</smiles> is 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetic acid [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>C(CCCCCCCCCC)CCC(CCCC([O-])=O)O</smiles> is an hydroxy saturated fatty acid anion that is the conjugate base of 5-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy saturated fatty acid anion.
The molecule <smiles>C\C=C(\CCCCCCC\C=C/C=C/C=C\CC1=CC(O)=CC(O)=C1)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of soppiline C, arising from the deprotonation of the carboxy group. Major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C[C@H](CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#12. It is also related to or classified as organic molecular entity.
The molecule <smiles>C(CSC[C@@H](C(=O)O)N)N</smiles> is a cysteine derivative that is the S-(2-aminoethyl) analogue of L-cysteine; reported to have cytotoxic effects. It has a role as a protein synthesis inhibitor, a metabolite and an EC 5.4.3.2 (lysine 2,3-aminomutase) inhibitor. It is a non-proteinogenic L-alpha-amino acid and a L-cysteine thioether.
The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O</smiles> is A macrolide antibiotic that is biosynthesised by Streptomyces venezuelae. It has the role of bacterial metabolite. Its functional parent is narbonolide.  It is also related to or classified as enone . It is also related to or classified as macrolide antibiotic, monosaccharide derivative.
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)c1ccccc1</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of benzoylacetic acid. It has the role of metabolite. It has the role of mouse metabolite. Its functional parent is 3-oxo-3-phenylpropionic acid. It is also related to or classified as acyl-CoA .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3</smiles> is 2-methoxy-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-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>Cl([O-])(=O)(=O)=O.[Cu+].C(#N)C.C(#N)C.C(#N)C.C(#N)C</smiles> is Cu(MeCN)4ClO4. It has the role of NMR chemical shift reference compound. It is also related to or classified as organic copper salt.
The molecule <smiles>C1(=CN(C(NC1=O)=O)C/C=C/CP(N[C@H](C(OCC2=CC=CC=C2)=O)C)(=O)OC3=CC=CC=C3)Cl</smiles> is Benzyl (2S)-2-[[[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-phenoxyphosphoryl]amino]propanoate. It has the role of anticoronaviral agent. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>Oc1ccc2C(=O)CC(Oc2c1)c1ccccc1</smiles> is A monohydroxyflavanone that is flavanone substituted by a hydroxy group at position 7. It is also related to or classified as monohydroxyflavanone.
The molecule <smiles>C[C@H](CCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (5R)-5-hydroxyhexanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematodes Caenorhabditis elegans and Pristionchus pacificus. It has the role of Caenorhabditis elegans metabolite. Its functional parent is (5R)-5-hydroxyhexanoic acid. It is a conjugate acid of ascr#12(1-). It is also related to or classified as monocarboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>C/C(=C/C(=O)O)/C=C/[C@@]1([C@@]2(C[C@H](C[C@]1(OC2)C)O)C)O</smiles> is a cyclic ether that is phaseic acid in which the keto group has been reduced to the corresponding alcohol such that the two hydroxy groups are on the same side of the 6-membered ring. It is a cyclic ether, a tertiary alcohol, a secondary alcohol, a 6-hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a phaseic acid.
The molecule <smiles>C(CCCC(CCCC(=O)O)OC(CCCCCCC/C=C\CCCCCC)=O)CCCCCCCCC</smiles> is A fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the hydroxy group of 5-hydroxyoctadecanoic acid. Its functional parent is 5-hydroxyoctadecanoic acid. Its functional parent is palmitoleic acid. It is a conjugate acid of 5-[(9Z)-hexadecenoyloxy]octadecanoate.  It is also related to or classified as fatty acid ester . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>OC(=O)C1CN([C@]2(C(C3=C4C(C2)=CNC4=CC=C3)=C1)[H])C</smiles> is 6-Methyl-9,10-didehydroergoline-8-carboxylic acid. Its functional parent is lysergic acid. It is also related to or classified as ergoline alkaloid.
The molecule <smiles>C[C@H](CCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is A monocarboxylic acid anion that is conjugate base of ascr#12 resulting 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>CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7.Cl</smiles> is a hydrochloride obtained by combining irinotecan with one molar equivalent of hydrochloric acid. Used (in the form of its trihydrate) 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 a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent, an apoptosis inducer and a prodrug. It contains an irinotecan(1+).
The molecule <smiles>O=C1OC(=O)C=2C=CC=C3C2C1=C(C4=CC=CC=C4)C=C3</smiles> is 4-Phenyl-1H,3H-naphtho[1,8-cd]pyran-1,3-dione. It is also related to or classified as benzenes, naphthalenes, ring assembly.