mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O1[C@@H](CCC2=C1C(=C(OC)C=C2)C)C3=CC=C(O)C=C3</smiles> is 4'-Hydroxy-7-methoxy-8-methylflavan. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>COC1=C2C(=C3[C@@H]4CCO[C@@H]4OC3=C1)OC5=CC=CC(=C5C2=O)O</smiles> is a sterigmatocystin whose skeleton comprises a xanthone ring system ortho-fused to a dihydrofuranofuran moiety. It has a role as a metabolite and a carcinogenic agent. It is a member of sterigmatocystins and a cyclic acetal.
The molecule <smiles>O=C/1N[C@H](C(=O)N\C1=C/C(=O)C2=C(NC(=O)C(C=C)(C)C)C=CC=C2)C</smiles> is Golmaenone. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(=C/C=C/[C@H](CCCCC)OO)/C=C/[C@H](C/C=C\CCCC([O-])=O)OO</smiles> is an icosanoid anion that is the conjugate base of 8(S),15(S)-DiHPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is arachidonate.  It is also related to or classified as hydroperoxy polyunsaturated fatty acid anion . It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as bis(hydroperoxy)icosatetraenoate, icosanoid anion.
The molecule <smiles>C([C@H]([C@H]([C@@H](C(=O)[O-])O)O)O)O</smiles> is conjugate base of D-arabinonic acid. It is a conjugate base of a D-arabinonic acid. It is an enantiomer of a L-arabinonate.
The molecule <smiles>O(C1=C(C2C(C(CC(=C2)C)C3=C(O)C=C(O)C=C3)C(=O)C4=C(O)C5=C(OC(C=C5)(C)C)C=C4)C(O)=C(C=C1)C(=O)/C=C/C6=C(O)C=C(O)C=C6)C7OC(C(O)C(O)C7O)C(O)=O</smiles> is 6-{2-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethyl-2H-chromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-4-[(2E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> is N-[(3S,9S,10R)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(Cc1ccc(O)c(O)c1)C(O)=O</smiles> is 3-(3,4-dihydroxyphenyl)lactic acid. Its functional parent is rac-lactic acid. It is a conjugate acid of 3-(3,4-dihydroxyphenyl)lactate. It is also related to or classified as catechols . It is also related to or classified as 2-hydroxy monocarboxylic acid.
The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@H](CC(=O)N)N)C(=O)O</smiles> is a dipeptide composed of L-asparagine and L-proline joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a L-proline.
The molecule <smiles>ClC1=C(/C=C/C)[C@@H](O)[C@@H]([C@H]1O)Cl</smiles> is Cyclohelminthol IV. It is also related to or classified as alcohol . It is also related to or classified as organochlorine compound .
The molecule <smiles>[H][O+]([H])[H]</smiles> is oxonium. It is a conjugate acid of water. It is also related to or classified as oxygen hydride, onium cation.
The molecule <smiles>CC(C)c1ccc(cc1)C([O-])=O</smiles> is A cumate that is the conjugate base of p-cumic acid. It has the role of plant metabolite. It is also related to or classified as cumate .
The molecule <smiles>N1C(=C(C(=C1C(=O)O)C=2C3=CC=CC=C3NC2)C=4C5=CC=CC=C5NC4)C(O)=O</smiles> is A pyrroledicarboxylic acid that is pyrrole-2,5-dicarboxylic acid in which the hydrogens at positions 3 and 4 have been replaced by indol-3-yl groups. It has the role of bacterial metabolite. It is a conjugate acid of chromopyrrolate(2-). It is also related to or classified as indoles, pyrroledicarboxylic acid.
The molecule <smiles>C[C@H](CC/C=C(\\C)/C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a C27 bile acid that is 5beta-cholest-24-en-26-oic acid substituted by hydroxy groups at positions 3alpha and 7beta. It has a role as a metabolite. It is a cholestanoid, a 3alpha-hydroxy steroid, a dihydroxy monocarboxylic acid, a bile acid, a 7beta-hydroxy steroid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a hydride of a 5beta-cholestane.
The molecule <smiles>C(=C1C[N@+]2(C)[C@@](CC1)(CCCC2)[H])(C3=CC=CS3)C4=CC=CS4.[Br-]</smiles> is A organic bromide salt of tiquizium. It is an antispasmodic drug used for the treatment of convulsion and hypermobility in gastritis, gastric ulcer, duodenal ulcer, enteritis, irritable bowel syndrome, gallbladder disease, biliary tract disease and urolithiasis. It has the role of muscarinic antagonist. It has the role of anti-ulcer drug. It has the role of antispasmodic drug. It is also related to or classified as quaternary ammonium salt, organic bromide salt.
The molecule <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=CC3=O)C4=CC=C(O)C=C4)=C2)C</smiles> is Hispidulin 7-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>Oc1ccccc1CCC([O-])=O</smiles> is A monocarboxylic acid anion that is obtained by removal of a proton from the carbosylic acid group of 3-(2-hydroxyphenyl)propanoic acid. It has the role of plant metabolite. It has the role of human xenobiotic metabolite. It has the role of fungal xenobiotic metabolite. It has the role of bacterial xenobiotic metabolite. Its functional parent is propionate. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C=1C=C(C=NC1)C(OCC2=CC=CC=C2)=O</smiles> is A benzyl ester resulting from the formal condensation of the carboxy group of nicotinic acid with benzyl alcohol. It has been used as a rubefacient. It has the role of vasodilator agent. Its functional parent is nicotinic acid. It is also related to or classified as benzyl ester.
The molecule <smiles>O[C@@H]([C@H](O)[C@@H](O)C=O)[C@@H](O)CO</smiles> is the open chain form of L-idose. It is also related to or classified as L-idose .
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCCC(=O)NCCCCC(C(=O)N)NC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CCCCCNC(=O)C3=CC=C(O3)[N+](=O)[O-])N)N</smiles> is a tripeptide that consists of N(6)-lysyl-lysyl-lysinamide where the two side-chain amino functions are acylated by 4-(indol-3-yl)butanoyl and 6-[(5-nitro-2-furoyl)amino]hexanoyl groups. It is a tripeptide, a C-nitro compound, a member of furans and a member of indoles.
The molecule <smiles>Cc1c2ccccc2c(CBr)c2ccc3ccccc3c12</smiles> is A member of the class of tetraphenes that is tetraphene in which the hydrogens at positions 7 and 12 are replaced by bromomethyl and methyl groups, respectively. It has the role of mutagen. It is also related to or classified as organobromine compound . It is also related to or classified as tetraphenes.
The molecule <smiles>CC1COC2(N1CC(=O)Nc1ccc(Cl)cc21)c1ccccc1Cl</smiles> is mexazolam. It is also related to or classified as hemiaminal ether . It is also related to or classified as oxazolobenzodiazepine.
The molecule <smiles>N1C(=C(C(=C1C(=O)[O-])C=2C3=CC=CC=C3NC2)C=4C5=CC=CC=C5NC4)C([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of chromopyrrolic acid; major microspecies at pH 7.3. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl</smiles> is a tetrachlorobiphenyl that is biphenyl in which the hydrogens at position 3 and 4 on each phenyl group are replaced by chlorines. It is a tetrachlorobiphenyl and a dichlorobenzene.
The molecule <smiles>O1[C@@H]([C@H](O)CC2=C1C(=C(OC)C=C2)C)C3=CC=C(O)C=C3</smiles> is Tupichinol A. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylmethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O</smiles> is an amino disaccharide consisting of N-acetyl-beta-D-glucosamine having a 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl residue attached at the 3-position. It has the role of human metabolite. It is a conjugate acid of beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GlcpNAc(1-). It is also related to or classified as beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-D-GlcpNAc .
The molecule <smiles>C=1(C(=C(Cl)C=CC1)C2N(C(C(C)S2)=O)CC=3OC=CC3)Cl</smiles> is 2-(2,6-Dichlorophenyl)-3-(2-furylmethyl)-5-methyl-thiazolidin-4-one. It has the role of anticoronaviral agent. It is also related to or classified as dichlorobenzene .
The molecule <smiles>Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H]1COP(O)(=O)O1</smiles> is the 2',3'-cyclic phosphate derivative of 7,8-dihydro-D-neopterin. Its functional parent is 7,8-dihydroneopterin. It is a conjugate acid of 7,8-dihydro-D-neopterin 2',3'-cyclic phosphate(1-). It is also related to or classified as neopterins, pterin phosphate, dihydropterin.
The molecule <smiles>CCCCC/C=C\\CC1C(O1)C/C=C\\C/C=C\\CCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of 11,12-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion and an EET(1-). It derives from an arachidonate. It is a conjugate base of an 11,12-EET.
The molecule <smiles>O=C1N(C(=O)C(=CC2=CC=CC=C2)NC1=O)C</smiles> is Lansai F. 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]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is A linear amino trisaccharide consisting of sialyl, beta-D-galactosyl and (at the reducing end) N-acetyl-D-glucosamine residues linked in sequence (1->6) and (1->4). It is also related to or classified as neuraminic acids, amino trisaccharide.
The molecule <smiles>C1CCC(CC1)N2C=NC(=C2C3=NC(=NC=C3)N)C4=CC=C(C=C4)F.Cl.Cl</smiles> is a hydrochloride salt resulting from the formal reaction of 3-[(3-chlorophenoxy)methyl]-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine with 2 mol eq. of hydrogen chloride. It is a selective inhibitor of the delta- and epsilon-isoforms of casein kinase 1 (CK1delta and CK1epsilon). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It contains a PF-670462 free base(2+).
The molecule <smiles>NC(=O)CN(CC(O)=O)CC(O)=O</smiles> is A  tricarboxylic acid amide that is a Good's buffer substance, pKa = 6.6 at 20 degreeC. Its functional parent is nitrilotriacetic acid. It is a conjugate acid of 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(1-). It is also related to or classified as dicarboxylic acid, ADA, tricarboxylic acid amide.
The molecule <smiles>Cl[Fe-](Cl)(Cl)Cl</smiles> is tetrachloroferrate(1-). It is also related to or classified as iron coordination entity, perchlorometallate anion.
The molecule <smiles>CCOP(=O)(OCC)Oc1ccc(cc1)[N+]([O-])=O</smiles> is an aryl dialkyl phosphate where both the alkyl groups are ethyl and the aryl group is 4-nitrophenyl. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of mouse metabolite.  It is also related to or classified as aryl dialkyl phosphate . It is also related to or classified as organophosphate insecticide.
The molecule <smiles>CC1(C2CCC(=C)C1C2)C</smiles> is an isomer of pinene with an exocyclic double bond. It is a component of essential oils from many plants. It has a role as a plant metabolite.
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\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H](CO)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and diphosphate functions of 4-O-[di(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a 4-O-[di(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate.
The molecule <smiles>O=C1N(C(C(=O)NC1=O)=CC(C)C)C</smiles> is Lansai E. 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]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CNC</smiles> is 4,4,4-trifluoro-N-[(3S,9R,10R)-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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Clc1cccc2ccc(=O)[nH]c12</smiles> is 8-chloroquinolin-2(1H)-one.  It is also related to or classified as organochlorine compound . It is also related to or classified as quinolone.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CC1C(O1)CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 5,6-epoxy-(8Z,11Z,14Z)-icosatrienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a 5,6-EET. It is a conjugate acid of a 5,6-epoxy-(8Z,11Z,14Z)-icosatrienoyl-CoA(4-).
The molecule <smiles>CP(O)(O)=O</smiles> is A one-carbon compound that is phosphonic acid in which the hydrogen attached to the phosphorus is substituted by a methyl group. Its functional parent is phosphonic acid. It is a conjugate acid of methylphosphonate(1-). It is also related to or classified as phosphonic acids, one-carbon compound.
The molecule <smiles>O=C(CCCCCCCCC(O)=O)CCC</smiles> is 10-keto tridecanoic acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>OC(=O)c1ccc(O)c(O)c1C(O)=O</smiles> is 3,4-dihydroxyphthalic acid. Its functional parent is phthalic acid. It is a conjugate acid of 3,4-dihydroxyphthalate(2-). It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>C/C/1=C\\C[C@@H](/C(=C/C[C@H]([C@]2([C@@H](O2)[C@@H]3[C@@H]([C@@H](C1)OC(=O)C)[C@@H](C(=O)O3)COC)C)OC(=O)C)/C)OC(=O)C</smiles> is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, an epoxide, a macrocycle and a cembrane diterpenoid.
The molecule <smiles>O=C1OC[C@@]23O[C@@H]2[C@H]4OC([C@@]5(C4[C@@](C3=C1)([C@H](O)CC5)C)C)=O</smiles> is (1S,2R,4R,10S,11R,14S)-11-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2NC(=O)C)O)OP(OC[C@@H](COP(OC[C@@H]([C@@H]([C@@H](CO)O)O)O)(O)=O)O)(O)=O)CO)CO)(O)=O)(O)=O)C/C=C(/C)\CC/C=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(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> is A polyprenyl glycosyl diphosphate having eleven prenyl units and with 4-O-[1-D-ribitylphosphono-(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl as the glycosyl component. It is a conjugate acid of 4-O-[1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate(4-). It is also related to or classified as polyprenyl phospho oligosaccharide.
The molecule <smiles>CCCCCCCCCCCC/C=C/C(=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</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-2-pentadecenoic acid. It is a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA, a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a trans-2-pentadecenoyl-CoA(4-).
The molecule <smiles>Oc1ccc(CC(=O)C([O-])=O)cc1</smiles> is A 2-oxo monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of 3-(4-hydroxyphenyl)pyruvic acid. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. Its functional parent is pyruvate. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456(C)N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O</smiles> is methylcobalamin. It has the role of cofactor. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as R-cob(III)alamin . It is also related to or classified as cobalamins.
The molecule <smiles>CC(=CC/C=C(\\C)/C1CC2=C(O1)C(=CC(=C2)C(=O)O)CC=C(C)C)C</smiles> is a member of the class of benzofurans that is 2,3-dihydro-1-benzofuran substituted by a carboxy group at position 5, a prenyl group at position 7 and a 6-methylhepta-2,5-dien-2-yl group at position 2. Isolated from Myrsine seguinii, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and an EC 4.4.1.11 (methionine gamma-lyase) inhibitor. It is a member of 1-benzofurans and a monocarboxylic acid.
The molecule <smiles>[O-]C(=O)C1CCCN1</smiles> is an alpha-amino-acid anion that is the conjugate base of proline, arising from deprotonation of the carboxy group. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>ClCC[C@H]1C(=O)N[C@@]2([C@]1(OC2=O)C)CC3C=CCCC3</smiles> is Salinosporamide J. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2NC(=O)C)O)OP(OC[C@@H](COP(OC[C@H]([C@H]([C@H](CO)O)O)O)([O-])=O)O)([O-])=O)CO)CO)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=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(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and diphosphate functions of 4-O-[1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
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=CC=C3)[C@@H](C)CO)C)CNC</smiles> is N-[(3R,9R,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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC1=CN(CCC1)CCC2=C(NC3=CC=CC=C32)C(=C)C(=O)OC</smiles> is a methyl ester that is 1H-indole substituted by a 3-methoxy-3-oxoprop-1-en-2-yl group at position 2 and a 2-(5-ethyl-3,4-dihydropyridin-1(2H)-yl)ethyl groups at position 3. It is a transient intermediate in the synthesis of indole alkaloids such as vindoline and vincadifformine. It is an enamine, a methyl ester, a monoterpenoid indole alkaloid, an enoate ester, a tetrahydropyridine, a tertiary amino compound, a secondary amino compound and an olefinic compound. It is a conjugate base of a secodine(1+).
The molecule <smiles>Cc1cccc2cccnc12</smiles> is A methylquinoline carrying a methyl substituent at position 8. It is also related to or classified as methylquinoline.
The molecule <smiles>C1C(=O)NCC(=O)N1</smiles> is a cyclic peptide that is piperazine in which the hydrogens at positions 2 and 5 are replaced by oxo groups. It is a member of 2,5-diketopiperazines and a cyclic peptide.
The molecule <smiles>ClC1=C(/C=C/C)C(O)C(C1O)O</smiles> is Cryptotriol. It is also related to or classified as alcohol . It is also related to or classified as organochlorine compound .
The molecule <smiles>CCC/C=C\1/C=2CCCCC2C(=O)O1</smiles> is A member of the class of 2-benzofurans that is 4,5,6,7-tetrahydro-2-benzofuran-1(3H)-one carrying an additional butylidene substituent at position 3. It is also related to or classified as gamma-lactone . It is also related to or classified as 2-benzofurans, olefinic compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)OC56C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC6=O)O)O)O)NC(=O)C)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotetraosylceramide consisting of a linear pentasaccharide made up from one lactamized sialyl residue, two galactose residues, one N-acetyl-6-sulfoglucosamine residue and one glucose residue, which at the reducing end is attached to a d18:1/18:0 ceramide moiety via a beta-linkage. It is a sialotetraosylceramide and an oligosaccharide sulfate. It contains a delta-lactam ring.
The molecule <smiles>[H]C(CCCCCCCCCC)=C([H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene. It has the role of nonionic surfactant. It is also related to or classified as fluorohydrocarbon.
The molecule <smiles>Cl.Cl.ClC1=CC=C2CCC3=CC=CC=C3N(CCCN3CCC4(CC3)N3CCCCC3NC4=O)C2=C1</smiles> is mosapramine dihydrochloride. It has the role of dopaminergic antagonist. It has the role of second generation antipsychotic. It is also related to or classified as racemate.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino heptasaccharide in which N-acetyl-beta-D-glucosamine carries two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl trisaccharide units via (1->3) and (1->6) glycosidic linkages. It is also related to or classified as neuraminic acids, amino heptasaccharide.
The molecule <smiles>O1C([C@@H](OC(=O)/C=C/C2=CC=C(OC)C=C2)[C@H](O)C(O)[C@@H]1OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC=C(O)C=C5)CO[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C</smiles> is Apigenin 7-rhamnosyl-(1->6)-(4''-E-p-methoxycinnamoylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(CCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)[O-])/O2)O)O)O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of 19-hydroxyprostaglandin I2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a prostaglandin I2(1-). It is a conjugate base of a 19-hydroxyprostaglandin I2.
The molecule <smiles>ClC1=C(/C=C/C)C(O)[C@@H]([C@@H]1O)Cl</smiles> is Cryptodiol. It is also related to or classified as alcohol . It is also related to or classified as organochlorine compound .