mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H](C=C(O4)C(=O)[O-])O)O)O)O</smiles> is a carbohydrate acid anion that results from the deprotonation of the carboxylic acid group of beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp. The major species at pH 7.3. It is a conjugate base of a beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp.
The molecule <smiles>C([C@H](C(=O)[O-])[NH3+])OP(=O)([O-])[O-]</smiles> is an O-phosphonatooxyserine(2-) that is the dianion of O-phospho-D-serine. It has a role as a human metabolite. It is a conjugate base of an O-phospho-D-serine.
The molecule <smiles>O(C1=C2C=3C(=NC=CC3C(OC)=C1OC)C4=C(C2=O)C=C(OC)C=C4)C</smiles> is an isoquinoline alkaloid that is dibenzo[de,h]quinolin-7-one carrying four methoxy substituents at positions 4, 5, 6 and 9. It has the role of antineoplastic agent. It has the role of platelet aggregation inhibitor. It has the role of plant metabolite.     It is also related to or classified as polyether . It is also related to or classified as isoquinoline alkaloid, aromatic ether, organic heterotetracyclic compound, cyclic ketone, aromatic ketone.
The molecule <smiles>C1=CC(=CN=C1)CNC(=O)C2=NOC(=C2)C3=CC=CO3</smiles> is 5-(2-furanyl)-N-(3-pyridinylmethyl)-3-isoxazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)c1cc(N)c(C)c3oc4c(C)c(=O)c(N)c(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]6([H])CCCN6C(=O)[C@H](NC5=O)C(C)C)c4nc13)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C</smiles> is 7-aminoactinomycin D. It has the role of fluorochrome. It is also related to or classified as chromopeptide.
The molecule <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)COC)OC[C@@H]1C)C)OC)C</smiles> is 2-methoxy-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-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=1C(=CC=C(C1Cl)CN2C(C(CO2)(C)C)=O)Cl</smiles> is an isoxazolidinone that is 1,2-oxazolidin-3-one substituted by a 2,4-dichlorobenzyl group at position 2 and two methyl groups at position 4. It is a herbicide used for the control of annual ryegrass (including herbicide resistant biotypes) and regionally specific broadleaf weeds. It has the role of carotenoid biosynthesis inhibitor. It has the role of herbicide. It has the role of agrochemical. It is also related to or classified as dichlorobenzene . It is also related to or classified as isoxazolidinone.
The molecule <smiles>CCCCCC1=CC(=C(C(=C1C(=O)O)[O-])C/C=C(\\C)/CCC=C(C)C)O</smiles> is a dihydroxybenzoate that is the conjugate base of cannabigerolic acid, obtained by deprotonation of the carboxy group. It derives from an olivetolate. It is a conjugate base of a cannabigerolic acid.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]2[C@@H](O)C[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3OC[C@H](O)[C@H](O)[C@@]3([H])O[C@@H]3O[C@@H](C)[C@]([H])(O[C@@H]4OC[C@@H](O)[C@]([H])(O[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@H]4O)[C@@H](O)[C@H]3OC(C)=O)[C@@]2(C)CO)[C@@H]1O</smiles> is 2''O-acetylpolygalacin D2. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>CC1=[N+](C2=CC=CC=C2C(C1=O)(C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)[O-]</smiles> is a member of the class of quinoline N-oxides that is 4-hydroxy-2-methyl-3-oxo-3,4-dihydroquinoline-1-oxide carrying an additional (2E,6E)-farnesyl group at position 4. It has a role as a bacterial metabolite. It is a quinoline N-oxide, an olefinic compound, a tertiary alcohol, a cyclic ketone and a tertiary alpha-hydroxy ketone.
The molecule <smiles>C1=CC=CC=C1CC[C@@H](C#N)O</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Hevea brasiliensis (https://doi.org/10.1016/0040-4020(96)00354-7). It is also related to or classified as cyanohydrin .
The molecule <smiles>[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](O)(O)(O)S1)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2</smiles> is an organophosphate oxoanion arising from deprotonation of the two diphosphate OH groups of Mo(V)-molybdopterin cytosine dinucleotide; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)O)O</smiles> is dianion of maltose 6'-phosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of an alpha-maltose 6'-phosphate.
The molecule <smiles>OC(=O)CC(O)(CC(O)=O)C([O-])=O</smiles> is A citrate(1-) that is the conjugate acid of 2-(carboxymethyl)-2-hydroxysuccinate. It is a conjugate acid of 2-(carboxymethyl)-2-hydroxysuccinate. It is also related to or classified as citrate(1-).
The molecule <smiles>OC(=O)CC(O)(CC([O-])=O)C([O-])=O</smiles> is A citrate(2-) that is the conjugate base of 3,4-dicarboxy-3-hydroxybutanoate. It is also related to or classified as citrate(2-).
The molecule <smiles>CC([NH3+])C(=O)CCCCCC([O-])=O</smiles> is zwitterionic form of 8-amino-7-oxononanoic acid having an anionic carboxy group and a protonated nitrogen. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)COS(=O)(=O)O)O)O)O)O</smiles> is a glycosylglucose derivative that consists of 6-sulfated beta-D-glucose with a beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is a glycosylglucose derivative and an oligosaccharide sulfate.
The molecule <smiles>C1(=CC=CC=C1)C[C@H](O)C#N</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Hevea brasiliensis (https://doi.org/10.1016/0040-4020(96)00354-7). It is also related to or classified as cyanohydrin .
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC(C)C)N</smiles> is a tripeptide composed of L-leucine L-alanine, and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-alanine and a L-aspartic acid.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]2[C@@H](O)C[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3OC[C@H](O)[C@H](O)[C@@]3([H])O[C@@H]3O[C@@H](C)[C@]([H])(O[C@@H]4OC[C@@H](O)[C@]([H])(O[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@H]4O)[C@@H](OC(C)=O)[C@H]3O)[C@@]2(C)CO)[C@@H]1O</smiles> is 3''O-acetylpolygalacin D2. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[W]4(=O)(SC5=C(S4)[C@]4([H])NC6=C(N[C@]4([H])O[C@@H]5COP([O-])(=O)OP([O-])(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N4C=NC5=C4N=C(N)NC5=O)N=C(N)NC6=O)S1)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC4=C1N=C(N)NC4=O)O2)C(=O)NC(N)=N3</smiles> is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of oxotungsten-bis(molybdopterin guanine dinucleotide); major species at pH 7.3. It is also related to or classified as organophosphate oxoanion, W-molybdopterin cofactor.
The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)(C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O</smiles> is a triterpenoid saponin with gypsogenic acid as the aglycone species. It is isolated from the roots of Gypsophila oldhamiana and exhibits inhibitory activity against pancreatic lipase. It has a role as an EC 3.1.1.3 (triacylglycerol lipase) inhibitor and a plant metabolite. It is a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a gypsogenic acid. It derives from a hydride of an oleanane.
The molecule <smiles>C[C@H](CCCC(C)C)COS(=O)(=O)[O-]</smiles> is the (R)-enantiomer of 2,6-dimethylheptyl sulfate. It has been isolated from Daphnia pulex. It is a conjugate base of a (2R)-2,6-dimethylheptyl hydrogen sulfate. It is an enantiomer of a (2S)-2,6-dimethylheptyl sulfate.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCC(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#18, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#18.
The molecule <smiles>[H][C@@]12CCC[C@@]1(C)C[C@@H](CC[C@@H]2C)C(C)C</smiles> is ambrosane. It is also related to or classified as sesquiterpene . It is also related to or classified as terpenoid fundamental parent.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=C(C=C4)I)=O)[O-])[C@@H](O)[C@H]3O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 4-iodobenzoyl-AMP; major microspecies at pH 7.3. Its functional parent is 4-iodobenzoate. Its functional parent is adenosine 5'-monophosphate(2-). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O</smiles> is an N-acetyl-D-galactosamine having beta-configuration at the anomeric centre. It has the role of epitope. It is also related to or classified as N-acetyl-D-galactosamine .
The molecule <smiles>CCCCCCCCCCCC(CC(=O)O[C@H]1[C@@H]([C@H](OC([C@@H]1[NH3+])OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O</smiles> is a nucleotide-sugar oxoanion that is the conjugate base of UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine, having an anionic diphosphate function and a protonated primary amino group. It is a conjugate base of an UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]2[C@@H](O)C[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3OC[C@H](O)[C@H](O)[C@@]3([H])O[C@@H]3O[C@@H](C)[C@]([H])(O[C@@H]4OC[C@@H](O)[C@]([H])(O[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@H]4O)[C@@H](O)[C@H]3O)[C@@]2(C)CO)[C@@H]1O</smiles> is polygalacin D2. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C(/C=C\\CCCCCCC(=O)O)OO</smiles> is a hydroperoxyicosatrienoic acid that is (8Z,11Z,14Z)-icosatrienoic acid in which the hydroperoxy substituent is located at position 10. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of an (8Z,11Z,14Z)-10-hydroperoxyicosatrienoate.
The molecule <smiles>C\C=C/CCCCCCCCCCCCC(O)=O</smiles> is A hexadecenoic acid in which the double bond is located at position 14 and has cis-configuration. It has the role of human metabolite. It is also related to or classified as hexadecenoic acid.
The molecule <smiles>COc1cc(\C=C\c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O</smiles> is Isorhapontin. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc(O)c(CC=C(C)C)cc21</smiles> is A member of the class of pterocarpans that is (6aS,11aS)-3,6a,9-trihydroxypterocarpan in which the hydrogen atom at position 2 is substituted by a 3-methylbut-2-en-1-yl group. Its functional parent is 3,6,9-trihydroxypterocarpan. It is also related to or classified as pterocarpans . It is also related to or classified as tertiary alcohol . It is also related to or classified as phenols .
The molecule <smiles>COC1=C(C(=C2C(=C1)C=C(N2)C(=O)NC3=C(C4=CC=CC=C4C(=C3)N)CCCl)OC)OC</smiles> is an indolecarboxamide obtained by the formal condensation of the carboxy group of 5,6,7-trimethoxyindole-2-carboxylic acid with the 2-amino group of 1-(2-chloroethyl)-2,4-diaminonaphthalene. It has a role as an antineoplastic agent. It is an indolecarboxamide, an aromatic amine, an aromatic ether and an organochlorine compound.
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)CN(C)C</smiles> is N-[(4R,7R,8R)-5-[2-(dimethylamino)-1-oxoethyl]-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>CC1C(CC(C(O1)OC(C)CCCCCCCCCCCCCC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (15R)-15-hydroxypalmitic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (15R)-15-hydroxypalmitic acid. It is a conjugate acid of an ascr#28(1-).
The molecule <smiles>OC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12</smiles> is A member of the class of indazoles that is 1H-indazole that is substituted at positions 1 and 3 by 2,4-dichlorobenzyl and carboxy groups, respectively. It has the role of antispermatogenic agent. It has the role of geroprotector. It has the role of antineoplastic agent. It has the role of EC 2.7.1.1 (hexokinase) inhibitor. It is also related to or classified as dichlorobenzene . It is also related to or classified as monocarboxylic acid, indazoles.
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1[C@]2(C[C@@]3([C@]1([C@H](C4=C5[C@H](C(=O)O[C@H]([C@@]5(CC[C@@H]4[C@@]3([C@H]2CC(=O)OC)C)C)C6=COC=C6)OC(=O)C(C)(C)O)OC(=O)C)O)O)C</smiles> is a limonoid that is the 30-acetyl derivative of trichagmalin F. It has been isolated from Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from a trichagmalin F, a 2-hydroxyisobutyric acid and a tiglic acid.
The molecule <smiles>O=C([O-])C([NH3+])CCCNC(NC)=[NH+]C</smiles> is N(omega),N('omega)-dimethyl-L-argininium(1+). It is a conjugate acid of N(omega),N'(omega)-dimethyl-L-arginine. It is also related to or classified as dimethylargininium(1+).
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)C[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4([C@H](O)C[C@@]32C)C(=O)O[C@@H]2OC[C@H](O)[C@H](O)[C@@]2([H])O[C@@H]2O[C@@H](C)[C@]([H])(O[C@@H]3OC[C@@H](O)[C@]([H])(O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@@H](O)[C@H]2OC(C)=O)[C@@]1(C)CO</smiles> is 2''O-acetylpolygalacin D. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](CO)CN2C)c34</smiles> is an alkaloid of the ergoline family that occurs as a minor constituent in some species of fungi and in the morning glory family of plants. Its structure is that of ergoline with a methyl group at N-6 and a beta-hydroxymethyl substituent at C-8. It is also related to or classified as ergoline alkaloid.
The molecule <smiles>CCC(=O)C</smiles> is a dialkyl ketone that is a four-carbon ketone carrying a single keto- group at position C-2. It has a role as a polar aprotic solvent and a bacterial metabolite. It is a dialkyl ketone, a methyl ketone, a volatile organic compound and a butanone.
The molecule <smiles>C=1C(=CC=CC1)C(C=O)C</smiles> is A member of the class of phenylacetaldehydes that is phenylacetaldehyde in which a hydrogen alpha to the aldehyde carbonyl group has been replaced by a methyl group. The major species at pH 7.3. It is also related to or classified as phenylacetaldehydes.
The molecule <smiles>C1=CC2=C(C(=C1)Cl)SC=C2CO[C@@H](CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl.[N+](=O)(O)[O-]</smiles> is an organic nitrate salt obtained by reaction of equimolar amounts of arasertaconazole and nitric acid. The active R-enantiomer of sertaconazole nitrate that is used for treatment of vulvovaginal candidiasis. The racemate itself is also used as a broad-spectrum antifungal drug. It is an organic nitrate salt, a conazole antifungal drug and an imidazole antifungal drug. It contains an arasertaconazole(1+). It is an enantiomer of a (S)-sertaconazole nitrate.
The molecule <smiles>OC(=O)CC(O)(CC([O-])=O)C(O)=O</smiles> is A citrate(1-) that is the conjugate acid of 2-(carboxymethyl)-2-hydroxysuccinate. It is a conjugate acid of 2-(carboxymethyl)-2-hydroxysuccinate. It is a conjugate acid of 3-carboxy-3-hydroxypentanedioate. It is also related to or classified as citrate(1-).
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=CC=CC=C3F)C)OC)C</smiles> is N-[(5S,6R,9S)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=NC2=C(NC(=O)NC2=O)N(C1=O)C[C@@H]([C@@H]([C@@H](CO)O)O)O</smiles> is the pteridine that is lumazine substituted with a methyl group at C-6, a hydroxy group at C-7 and a 1-D-ribityl group at N-8. It has a role as an EC 2.5.1.9 (riboflavin synthase) inhibitor. It derives from a lumazine and a ribitol.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)C[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4([C@H](O)C[C@@]32C)C(=O)O[C@@H]2OC[C@H](O)[C@H](O)[C@@]2([H])O[C@@H]2O[C@@H](C)[C@]([H])(O[C@@H]3OC[C@@H](O)[C@]([H])(O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@@H](OC(C)=O)[C@H]2O)[C@@]1(C)CO</smiles> is 3''O-acetylpolygalacin D. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>CC1=CC(=C(C=C1)C2=NC(C(=O)N2)(C)C(C)C)C(=O)OC</smiles> is a methyl ester resulting from the formal condensation of the carboxy group of 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid with methanol. It is a methyl ester and an imidazolone. It derives from a 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid.
The molecule <smiles>CCCCCCC(O)CCCCCCCO</smiles> is A tetradecanediol that is tetradecane carrying hydroxy groups at positions 1 and 8. It is also related to or classified as tetradecanediol.
The molecule <smiles>[I-].[I-].[I-].[I-].[H]C(=Cc1cc[n+](CCCC(CCCC(CCC[n+]2ccc(C([H])=CC([H])=C3Sc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12)C([H])=C1Sc2ccccc2N1C</smiles> is ToTo-3. It has the role of fluorochrome. It is also related to or classified as cyanine dye, organic iodide salt.
The molecule <smiles>C1C[C@@H]2C[C@H]1[C@H]([C@]2(C(=O)C3=CC=CC=C3)N)C4=CC=CC=C4</smiles> is an aromatic ketone that is norbornane with 2-endo-amino, 2-exo-benzoyl and 3-exo-phenyl substituents. It has a role as an epitope. It is a primary amino compound and an aromatic ketone. It derives from a hydride of a norbornane.
The molecule <smiles>N#Cc1c2ccccc2c(C#N)c2ccccc12</smiles> is an anthracenedinitrile carrying cyano groups at positions 9 and 10.  It is also related to or classified as anthracenedinitrile . It is also related to or classified as acene-9,10-dinitrile.
The molecule <smiles>C(CCCCCC([C@H](C)[NH3+])=O)(=O)[O-]</smiles> is (8S)-8-amino-7-oxononanoic acid zwitterion. It is also related to or classified as 8-amino-7-oxononanoic acid zwitterion .
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)NC(C)=O)O)O)NC(C)=O)O[C@H]8[C@@H]([C@H]([C@@H](O[C@@H]8CO)O)O)O)O)NC(C)=O</smiles> is A branched amino octasaccharide in which a beta-D-galactosyl-(1->)-beta-D-glucose disaccharide carries beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl and beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl units via (1->3) and (1->6) linkages respectively. It is also related to or classified as glucosamine oligosaccharide, amino octasaccharide.
The molecule <smiles>COC1=C(C=CC(=C1)O)C(=O)CC(=O)C2=CC=C(C=C2)[O-]</smiles> is a phenolate anion that is the conjugate base of 2'-O-methyllicodione, obtained by deprotonation of the phenolic hydroxy group at position 4; major species at pH 7.3. It is a conjugate base of a 2'-O-methyllicodione.
The molecule <smiles>CC1=C(C(CCC1)(C)C)CC/C(=C/OC=O)/C</smiles> is an apo carotenoid sesquiterpenoid that consists of a cylohexene ring substituted by methyl groups at positions 2, 6 and 6 and a (1E)-1-(formyloxy)-2-methylbut-1-en-4-yl group at position 2. It has a role as an animal metabolite and a luciferin. It is an apo carotenoid sesquiterpenoid and a formate ester.
The molecule <smiles>CCCCCCCCC(O)CCCCCO</smiles> is A tetradecanediol that is tetradecane carrying hydroxy groups at positions 1 and 6. It is also related to or classified as tetradecanediol.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)C[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4([C@H](O)C[C@@]32C)C(=O)O[C@@H]2OC[C@H](O)[C@H](O)[C@@]2([H])O[C@@H]2O[C@@H](C)[C@]([H])(O[C@@H]3OC[C@@H](O)[C@]([H])(O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@]1(C)CO</smiles> is polygalacin D. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>O[Fe]1S[Fe](O[Fe])[S]1[Fe]</smiles> is A hybrid iron-sulfur-oxygen cluster in which four iron atoms are linked by two sulfur and two oxygen bridging ligands. It has the role of cofactor. It is also related to or classified as metal-sulfur-oxygen cluster.
The molecule <smiles>COC1=CC(=CC(=C1OC)OC)O</smiles> is a member of the class of phenols that is phenol substituted by methoxy groups at positions 3, 4 and 5. It has a role as a plant metabolite. It is a member of phenols and a member of methoxybenzenes.
The molecule <smiles>CC1=C(SC2=NC=NC(=C12)NNC3=C4C=CC=CC4=NC3=O)C</smiles> is 3-[(5,6-dimethyl-4-thieno[2,3-d]pyrimidinyl)hydrazo]-2-indolone. Its functional parent is alpha-amino acid. It is also related to or classified as thienopyrimidine . It is also related to or classified as organooxygen compound, organonitrogen compound.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCC(=O)CC(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 5-hydroxy-3-oxopentanoic acid with ascarylopyranose (the alpha anomer). It is an omega-hydroxy fatty acid ascaroside and a 3-oxo monocarboxylic acid. It is a conjugate acid of a bkos#9(1-).
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</smiles> is 1-[(5S,6R,9S)-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-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1CCN(CC1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)CCF)F</smiles> is a fluoroquinolone antibiotic that is 4-oxo-1,4-dihydroquinoline which is substituted at positions 1, 3, 6, 7 and 8 by 2-fluoroethyl, carboxy, fluoro, 4-methylpiperazin-1-yl and fluoro groups, respectively. It is active against many Gram-positive and Gram-negative bacteria. It has a role as a topoisomerase IV inhibitor, an antibacterial drug and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a member of quinolines, a fluoroquinolone antibiotic, a difluorobenzene, a N-alkylpiperazine and a monocarboxylic acid.