mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[NH+]1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@H](C3=C(C=CC=C3)F)C(=O)C4CC4</smiles> is an organic cation resulting from the protonation of the amino group of (R)-prasugrel. It is a conjugate acid of (R)-prasugrel. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/C=C/CCCCCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (2E,4E)-tetradecadienoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) . It is also related to or classified as 6-saturated-trans,trans-2,4-dienoyl-CoA(4-) .
The molecule <smiles>N1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@H](C3=C(C=CC=C3)F)C(=O)C4CC4</smiles> is an 5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate that is the (R)-enantiomer of prasugrel (the racemate is a cardiovascular drug). It is also related to or classified as 5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate .
The molecule <smiles>N1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@@H](C3=C(C=CC=C3)F)C(=O)C4CC4</smiles> is an 5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate that is the (S)-enantiomer of prasugrel (the racemate is a cardiovascular drug). It is also related to or classified as 5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate .
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C[C@H](CCC/C=C\CCCCCCCC)O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(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 (3S,7Z)-3-hydroxyhexadecenoic acid. It is a conjugate acid of (3S,7Z)-3-hydroxyhexadecenoyl-CoA(4-). It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA . It is also related to or classified as unsaturated fatty acyl-CoA.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CC(CCC/C=C\CCCCCCCC)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z)-3-oxohexadecenoic acid. It is a conjugate acid of (7Z)-3-oxohexadecenoyl-CoA(4-).  It is also related to or classified as 3-oxo-fatty acyl-CoA . It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as monounsaturated fatty acyl-CoA.
The molecule <smiles>Cl.N1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@@H](C3=C(C=CC=C3)F)C(=O)C4CC4</smiles> is A hydrochloride obtained by reaction of (S)-prasugrel with one equivalent of hydrochloric acid (the racemic salt is a cardiovascular drug). It is also related to or classified as hydrochloride.
The molecule <smiles>[C@@]12(C(CC=C[C@@]2(O[C@H](CC1)C)C)(C)C)[H]</smiles> is an organic heterobicyclic compound that is 3,4,4a,5,6,8a-hexahydro-2H-1-benzopyran substituted by methyl groups at positions  2, 5, 5 and 8a respectively. It has the role of metabolite. It is also related to or classified as organic heterobicyclic compound, oxacycle.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/CCC/C=C\CCCCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(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 (2E,7Z)-hexadecadienoic acid. It is a conjugate acid of (2E,7Z)-hexadecadienoyl-CoA(4-). It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as unsaturated fatty acyl-CoA.
The molecule <smiles>C1=2C3=C(C4=CC=CC=C4C1=O)NN=C3C(=CC2)S(=O)(O)=O</smiles> is an arenesulfonic acid that is 1,6-dihydrodibenzo[cd,g]indazole-3-sulfonic acid substituted by an oxo group at position 6. It has the role of metabolite. It is also related to or classified as arenesulfonic acid, organonitrogen heterocyclic compound, organic heterotetracyclic compound, cyclic ketone.
The molecule <smiles>C(/C=C/CCC)([O-])=O</smiles> is A monounsaturated fatty acid anion that is the  conjugate base of (2E)-hexenoic acid. It has the role of metabolite. It is also related to or classified as monounsaturated fatty acid anion .
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/CCC/C=C\CCCCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (2E,7Z)-hexadecadienoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) . It is also related to or classified as 4,5-saturated-trans-2-enoyl-CoA(4-) .
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C[C@H](CCC/C=C\CCCCCCCC)O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A 3-hydroxy fatty acyl CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (3S,7Z)-3-hydroxyhexadecenoyl-CoA; major species at pH 7.3. It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA(4-) . It is also related to or classified as hexadecenoyl-CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA(4-) .
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])C</smiles> is A 3-oxo steroid that is chenodeoxycholic acid in which the hydroxy group at position 3 has undergone formal oxidation to the corresponding ketone. It has the role of human metabolite. It is a conjugate acid of 7alpha-hydroxy-3-oxo-5beta-cholan-24-oate. It is also related to or classified as 3-oxo-5beta-steroid .   It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as bile acid, monohydroxy-5beta-cholanic acid.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C</smiles> is A bile acid anion that is the conjugate base of 7alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as bile acid anion.
The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(CC(C1)=O)[H])[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)O)[H])C</smiles> is A bile acid anion that is the conjugate base of 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as bile acid anion.
The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)O)[H])C</smiles> is A dihydroxy-5beta-cholanic acid in which the two hydroxy groups are located at positions 3beta and 12alpha. The 3beta-hydroxy epimer of deoxycholic acid. It has the role of human metabolite. It is a conjugate acid of 3beta,12alpha-dihydroxy-5beta-cholan-24-oate.   It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as dihydroxy-5beta-cholanic acid, bile acid, 12alpha-hydroxy steroid.
The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)O)[H])C</smiles> is A bile acid anion that is the conjugate base of 3beta,12alpha-dihydroxy-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group. The 3beta-hydroxy epimer of deoxycholate. It is the major microspecies at pH 7.3. It is also related to or classified as bile acid anion.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C</smiles> is A bile acid anion that is the conjugate base of 3beta,7alpha-dihydroxy-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group. The 3beta-hydroxy epimer of chenodeoxycholate. It is the major microspecies at pH 7.3. It is also related to or classified as bile acid anion.
The molecule <smiles>[C@H]1([C@H](O1)C(C)C)C(C)C</smiles> is an epoxide that is oxirane substituted by propan-2-yl groups at positions 2 and 3 respectively (the 2R,3R-stereoisomer). It has the role of metabolite. It is also related to or classified as epoxide .
The molecule <smiles>C=12N=C(NC(C1[N+]=3C=4C(N2C[C@@H]([C@@H]([C@@H](COP([O-])([O-])=O)O)O)O)=CC(=C(C4C(C)(CC3)C)C)C)=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of prenyl-FMN; major species at pH 7.3. It is an essential cofactor for the decarboxylase enzymes UbiD (Fdc1). It has the role of cofactor. Its functional parent is FMN(3-). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>N1(CCC2=C(C1)C=C(S2)OC(C)=O)C(C3=C(C=CC=C3)F)C(=O)C4CC4</smiles> is A member of the class of thienopyridines that is 2-acetoxy-4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the amino hydrogen is replaced by a 2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl group. It is also related to or classified as ketone .  It is also related to or classified as acetate ester .   It is also related to or classified as monofluorobenzenes . It is also related to or classified as thienopyridine, tertiary amino compound, cyclopropanes.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](CC2=CC(C1)=O)O)[H])(CC[C@@]4([C@@H](CCC(=O)O)C)[H])[H])C)[H])C</smiles> is A 3-oxo Delta(4)-steroid that is 3-oxochol-4-en-24-oic acid carrying an additional 7alpha-hydroxy substituent. It has the role of human urinary metabolite. Its functional parent is 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid. It is a conjugate acid of 7alpha-hydroxy-3-oxochol-4-en-24-oate.  It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as bile acid, cholenoic acid.
The molecule <smiles>C1=CC=CC2=C1C(=C(C(O2)=O)C(CC(C)=O)C3=CC=CC=C3)O</smiles> is A member of the class of coumarins that is 4-hydroxycoumarin which is substituted at position 3 by a 1-phenyl-3-oxo-1-butyl group. It is also related to or classified as benzenes, hydroxycoumarin, methyl ketone.
The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)O)[H])C</smiles> is A bile acid anion that is the conjugate base of 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as bile acid anion.
The molecule <smiles>C=12N=C(NC(C1[N+]=3C=4C(N2C[C@@H]([C@@H]([C@@H](COP(O)(O)=O)O)O)O)=CC(=C(C4C(C)(CC3)C)C)C)=O)[O-]</smiles> is A flavin mononucleotide resulting from the formal dehydrogenation of prenyl-FMNH2. It is an essential cofactor for the decarboxylase enzymes UbiD (Fdc1). It has the role of cofactor. Its functional parent is D-ribitol 5-phosphate. Its functional parent is FMN. It is a conjugate acid of prenyl-FMN(2-).  It is also related to or classified as zwitterion . It is also related to or classified as flavin mononucleotide, organic heterotetracyclic compound.
The molecule <smiles>O([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[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[C@@]4(C[C@@H]([C@H]([C@@](O4)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)O)O)NC(C)=O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO[C@@]7(C[C@@H]([C@H]([C@@](O7)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)O)O)NC(C)=O)C[C@H]8O[C@H]([C@H]([C@H]([C@@H]8O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)NC(C)=O)O[C@@H]%10[C@H]([C@H]([C@@H]([C@H](O%10)CO)O)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O[C@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO[C@@]%13(C[C@@H]([C@H]([C@@](O%13)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)O)O)NC(C)=O)O)O[C@H]%14[C@@H]([C@H]([C@@H](O[C@@H]%14CO)O[C@H]%15[C@@H]([C@H]([C@@H](O[C@@H]%15CO)O)NC(C)=O)O)NC(C)=O)O</smiles> is A branched amino oligosaccharide that is a pentadecasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->6)], and an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannopyranosyl linear tetrasaccharide unit [linked (1->3)]. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C=CC2=CC(C1)=O)[H])(CC[C@@]4([C@@H](CCC(=O)[O-])C)[H])[H])C)[H])C</smiles> is A steroid acid anion that is the conjugate base of 3-oxochola-4,6-dien-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as steroid acid anion.
The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)O)[H])C</smiles> is A trihydroxy-5beta-cholanic acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3, 7 and 12 (the 3beta,7alpha,12alpha stereoisomer). It has the role of human metabolite. It is a conjugate acid of 3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate.   It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as trihydroxy-5beta-cholanic acid, bile acid, 12alpha-hydroxy steroid.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H](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@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino oligosaccharide that is a tetradecasaccharide derivative comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the N-acetyl-beta-D-glucosamine residue at the reduciong end is linked (1->6) an L-fucosyl residue, and to the beta-D-mannose residue of which are linked N-acetyl-beta-D-glucosaminyl-(1->2)-[alpha-L-fucosyl-(1->3)]-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)]-alpha-D-mannosyl and alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched pentasaccharide units via (1->6) and (1->3) linkages respectively. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C=CC2=CC(C1)=O)[H])(CC[C@@]4([C@@H](CCC(=O)O)C)[H])[H])C)[H])C</smiles> is A 3-oxo Delta(4)-steroid that is the 3-oxo derivative of chola-4,6-dien-24-oic acid. It has the role of human metabolite. Its functional parent is chola-4,6-dien-24-oic acid. It is a conjugate acid of 3-oxochola-4,6-dien-24-oate.  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as bile acid.
The molecule <smiles>O([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[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)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@](O4)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)NC(C)=O)O)O)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@@]7(C[C@@H]([C@H]([C@@](O7)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)NC(C)=O)C[C@H]8O[C@H]([C@H]([C@H]([C@@H]8O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]%10[C@@H]([C@H]([C@@H]([C@H](O%10)CO)O)O[C@H]%11[C@@H]([C@H]([C@H]([C@H](O%11)CO)O)O[C@@]%12(C[C@@H]([C@H]([C@@](O%12)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)NC(C)=O)O)O[C@H]%13[C@@H]([C@H]([C@@H](O[C@@H]%13CO)O[C@H]%14[C@@H]([C@H]([C@@H](O[C@@H]%14CO)O)NC(C)=O)O)NC(C)=O)O</smiles> is A branched amino oligosaccharide that is a tetradecasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->6)], and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear tetrasaccharide unit [linked (1->3)]. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>C12=C3C4=CC=C1C=CC=C2C=CC3=C5C(=C4)C(C(C=C5)=O)=O</smiles> is an o-quinone resulting from the formal oxidation of both of the hydroxy groups of benzo[a]pyrene-cis-7,8-dihydrodiol. Benzo[a]pyrene-7,8-dione is a metabolite of the widespread carcinogen benzo[a]pyrene. It has the role of genotoxin. It has the role of xenobiotic metabolite. Its functional parent is benzo[a]pyrene-cis-7,8-dihydrodiol. It is also related to or classified as orthoquinones, pyrenes.
The molecule <smiles>O([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)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)CO)O)O)O)NC(C)=O)C[C@H]4O[C@H]([C@H]([C@H]([C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(C)=O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)NC(C)=O)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9CO)O[C@H]%10[C@@H]([C@H]([C@@H](O[C@@H]%10CO)O)NC(C)=O)O)NC(C)=O)O</smiles> is A branched amino decasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which is (1->4)-linked an N-acetyl-beta-D-glucosaminyl residue, together with two beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl trisaccharide units linked (1->3) and (1->6). It is also related to or classified as glucosamine oligosaccharide, amino decasaccharide.
The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)O)[H])C</smiles> is A bile acid anion that is the conjugate base of 3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group. The 3beta-hydroxy epimer of cholate. It is the major microspecies at pH 7.3. It is also related to or classified as bile acid anion.
The molecule <smiles>CN\C(NCCSCc1ccc(CN(C)C)o1)=C/[N+]([O-])=O</smiles> is A member of the class of  furans used to treat  peptic ulcer disease (PUD) and gastroesophageal reflux disease. It has the role of xenobiotic. It has the role of H2-receptor antagonist. It has the role of anti-ulcer drug. It has the role of environmental contaminant. It has the role of drug allergen. It is also related to or classified as organic sulfide . It is also related to or classified as furans, C-nitro compound, tertiary amino compound.
The molecule <smiles>C(C(C)C)(C(C)C)=O</smiles> is A pentanone that is  pentan-3-one substituted by methyl groups at positions 2 and 4 respectively. It has the role of metabolite. Its functional parent is pentan-3-one. It is also related to or classified as pentanone.
The molecule <smiles>C1=CC=CC(=C1)CCOC(C2=NC(C(OCC(C)C)=O)=CC=C2)=O</smiles> is A member of the class of pyridines that is pyridine substituted by a (2-methylpropoxy)carbonyl and a (2-phenylethoxy)carbonyl group at positions 2 and 6 respectively. It has the role of metabolite.   It is also related to or classified as diester . It is also related to or classified as dicarboxylic acids and O-substituted derivatives, pyridines.
The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)O)NC(C)=O)O</smiles> is A linear amino tetrasaccharide consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and beta-D-mannose residues linked sequentially (2->3), (1->4) and (1->2). It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>OC(=O)CNC(O)=O</smiles> is A glycine derivative in which one of the hydrogens attached to the amino group bas been replaced by a carboxy group. It is also related to or classified as glycine derivative.
The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)O)NC(C)=O)C[C@H]4O[C@@H]([C@@H]([C@H]([C@H]4O)O)NC(C)=O)O</smiles> is A linear amino tetrasaccharide consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3), (1->4) and (1->6). It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>CCC/C=C/C=C/C(CC(O)=O)O</smiles> is A hydroxy monocarboxylic acid that is deca-4,6-dienoic acid substituted by a hydroxy group at position 3 (the 4E,6E-stereoisomer). It has the role of metabolite. It is a conjugate acid of (4E,6E)-3-hydroxydeca-4,6-dienoate. It is also related to or classified as hydroxy monocarboxylic acid.
The molecule <smiles>C(CCCCCCCCCC)CCCCCCCC(OC)=O</smiles> is A fatty acid methyl ester resulting from the formal condensation of the carboxy group of nonadecanoic acid with methanol. Its functional parent is nonadecanoic acid. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C(CCC=1N=CNC1C)(=O)C2=CN(C3=C2C=CC=C3)C</smiles> is A member of the class of methylindoles that is 1-methylindole substituted at position 3 by a 3-(4-methylimidazol-5-yl)propanoyl group.  It is also related to or classified as methylindole . It is also related to or classified as imidazoles, aromatic ketone.
The molecule <smiles>CCC/C=C/C=C/C(CC([O-])=O)O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of (4E,6E)-3-hydroxydeca-4,6-dienoic acid. It has the role of metabolite. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>[H+].[Cl-].CN\C(NCCSCc1ccc(CN(C)C)o1)=C/[N+]([O-])=O</smiles> is ranitidine hydrochloride. It has the role of drug allergen. It is also related to or classified as hydrochloride.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(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 (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid. Its functional parent is (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid. It is a conjugate acid of (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA(4-). It is also related to or classified as ultra-long-chain fatty acyl-CoA, unsaturated fatty acyl-CoA.