mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC</smiles> is an anthracycline antibiotic that is produced by Streptomyces galilaeus and also has potent antineoplastic activity. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It has the role of apoptosis inducer. It has the role of bacterial metabolite. Its functional parent is aklavinone. It is also related to or classified as methyl ester . It is also related to or classified as phenols .  It is also related to or classified as anthracycline .   It is also related to or classified as polyketide . It is also related to or classified as aminoglycoside, tetracenequinones, trisaccharide derivative.
The molecule <smiles>CCCCCCCCC\C=C/CCCCC(=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)n1cnc2c(N)ncnc12</smiles> is A hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z)-hexadecenoic acid. Its functional parent is sapienic acid. It is a conjugate acid of (6Z)-hexadecenoyl-CoA(4-).  It is also related to or classified as sapienoyl bioconjugate . It is also related to or classified as 11,12-saturated fatty acyl-CoA . It is also related to or classified as hexadecenoyl-CoA.
The molecule <smiles>CO[C@@H]1[C@@H](COP(C)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(NCC=C(C)C)ncnc12</smiles> is A nucleotide residue derived from N(6)-dimethylallyladenine 5'-monophosphate with linkages at the 3'- and 5'-positions. It is a conjugate acid of N(6)-dimethylallyladenine 5'-monophosphate(1-) residue. It is also related to or classified as nucleotide residue.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](NC(=O)C[C@H](NC)C(=O)OC)O[C@@H]3CO)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an N(4)-glycosylated L-asparagine residue in which the glycosyl element is a branched undecasaccharide comprising a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosaminyl chain, to the mannosyl residue of which are linked (1->3) and (1->6) two alpha-sialyl-(1->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl units. It is also related to or classified as N(4)-glycosylated L-asparagine residue.
The molecule <smiles>[NH3+]CCSP([O-])([O-])=O</smiles> is an organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group. It is also related to or classified as organic phosphorothioate anion.
The molecule <smiles>CC(C)=CCNc1nc(S)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A purine ribonucleoside 5'-monophosphate that is AMP substituted at C-2 by a thio group and at N-6 by a dimethylallyl group. Its functional parent is adenosine 5'-monophosphate.  It is also related to or classified as aryl thiol . It is also related to or classified as purine ribonucleoside 5'-monophosphate.
The molecule <smiles>C[C@@H](O)[C@H](NC(=O)Nc1nc(S)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(O)=O</smiles> is A nucleotide-amino acid that is the N(6)-L-threonylcarbamoyl derivative of 2-thioadenine 5'-monophosphate. Its functional parent is adenosine 5'-monophosphate.   It is also related to or classified as aryl thiol . It is also related to or classified as ureas, nucleotide-amino acid, L-threonine derivative.
The molecule <smiles>N(C1=NC(=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)SC)CC=C(C)C</smiles> is A purine ribonucleoside 5'-monophosphate that is AMP substituted at C-2 by a methylthio group and at N-6 by a dimethylallyl group. Its functional parent is adenosine 5'-monophosphate. It is also related to or classified as aryl sulfide, purine ribonucleoside 5'-monophosphate.
The molecule <smiles>C[C@@H](O)[C@H](NC(=O)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(O)=O</smiles> is A nucleotide-amino acid that is the N(6)-L-threonylcarbamoyl derivative of adenine 5'-monophosphate. Its functional parent is adenosine 5'-monophosphate. It is also related to or classified as ureas, nucleotide-amino acid, L-threonine derivative.
The molecule <smiles>CC(=O)n1c(C)nc2Oc3c(c(=O)oc4ccc(F)cc34)[C@]3(C(=O)N(CC=C)c4c(F)cccc34)c2c1=O</smiles> is an organic heterohexacyclic compound and spirooxindole-type pyranopyrimidine spiro compound in which the shared atom of the spiro system is the carbon at position 3 of 1-allyl-7-fluoro-1,3-dihydro-2H-indol-2-one. It has the role of antineoplastic agent.  It is also related to or classified as organofluorine compound . It is also related to or classified as spiro compound, oxindoles, organic heterohexacyclic compound.
The molecule <smiles>N(C1=NC(=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)SC)C(N[C@H](C(O)=O)[C@H](O)C)=O</smiles> is A nucleotide-amino acid that is the N(6)-L-threonylcarbamoyl derivative of 2-methylthioadenine 5'-monophosphate. Its functional parent is adenosine 5'-monophosphate. It is also related to or classified as aryl sulfide, ureas, nucleotide-amino acid, L-threonine derivative.
The molecule <smiles>O=C1NC(=O)C(=O)N1</smiles> is an imidazolidinone that is imidazolidine which is substituted by oxo groups at positions 2, 4 and 5. It has the role of human metabolite. It is also related to or classified as hydracid . It is also related to or classified as imidazolidinone.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=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)n1cnc2c(N)ncnc12</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 (10Z,13Z,16Z)-docosatrienoic acid. It is a conjugate acid of (10Z,13Z,16Z)-docosatrienoyl-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>CN(C)c1nc2n(c[n+](C)c2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A guanosine 5'-phosphate that is the N(2),N(2),N(7)-trimethyl derivative of guanosine 5'-triphosphate. Its functional parent is GTP. It is also related to or classified as organic cation, guanosine 5'-phosphate.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)CC(=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)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (11Z,14Z,17Z,20Z,23Z)-3-oxohexacosapentaenoyl-CoA. It is also related to or classified as very long-chain fatty acyl-CoA(4-) . It is also related to or classified as 3-oxo-fatty acyl-CoA(4-) . It is also related to or classified as very long-chain 3-oxoacyl-CoA(4-) .
The molecule <smiles>[H][C@]12CCC(=O)C=C1CC[C@]1([H])[C@]2([H])CC[C@]2(C)[C@@H](O)CC[C@@]12[H]</smiles> is A 3-oxo Delta(4)-steroid that is estr-4-en-3-one substituted by a beta-hydroxy group at position 17. It has the role of human metabolite. It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as anabolic androgenic steroid.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)CC(=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)n1cnc2c(N)ncnc12</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 (10Z,13Z,16Z)-3-oxodocosatrienoic acid. It is a conjugate acid of (10Z,13Z,16Z)-3-oxodocosatrienoyl-CoA(4-). It is also related to or classified as 3-oxo-fatty acyl-CoA . It is also related to or classified as unsaturated fatty acyl-CoA, very long-chain fatty acyl-CoA.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A phosphatidylcholine 34:1 in which the two acyl substituents at positions 1 and 2 are specified as oleoyl and palmitoyl respectively. Its functional parent is oleic acid. It is also related to or classified as phosphatidylcholine 34:1 . It is also related to or classified as 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=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)n1cnc2c(N)ncnc12</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 (10Z,13Z,16Z,19Z)-docosatetraenoic acid. It is a conjugate acid of (10Z,13Z,16Z,19Z)-docosatetraenoyl-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>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC(=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)n1cnc2c(N)ncnc12</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 (12Z,15Z,18Z,21Z)-tetracosatetraenoic acid. It is a conjugate acid of (12Z,15Z,18Z,21Z)-tetracosatetraenoyl-CoA(4-). It is also related to or classified as unsaturated fatty acyl-CoA, very long-chain fatty acyl-CoA.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)CC(=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)n1cnc2c(N)ncnc12</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 (12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoic acid. It is a conjugate acid of (12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoyl-CoA(4-). It is also related to or classified as 3-oxo-fatty acyl-CoA . It is also related to or classified as unsaturated fatty acyl-CoA, very long-chain fatty acyl-CoA.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A  phosphatidylcholine 36:3 in which the two acyl substituents at positions 1 and 2 are specified as oleoyl and linoleoyl respectively. It has the role of mouse metabolite. Its functional parent is oleic acid. It is also related to or classified as 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine betaine . It is also related to or classified as phosphatidylcholine 36:3 .
The molecule <smiles>CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(C)(O)=O)[C@@H](OC)[C@H]1O</smiles> is A nucleotide residue derived from N(6)-methyladenosine 5'-monophosphate. It is a conjugate acid of N(6)-methyladenosine 5'-monophosphate(1-) residue. It is also related to or classified as nucleotide residue.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A phosphatidylcholine 38:5 in which the two acyl substituents at positions 1 and 2 are specified as oleoyl and arachidonoyl respectively. It has the role of mouse metabolite. Its functional parent is oleic acid. It is also related to or classified as phosphatidylcholine 38:5 . It is also related to or classified as 1-acyl-2-arachidonoyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CN(C)c1nc2n(c[n+](C)c2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]1O</smiles> is A guanosine 5'-phosphate that is the N(2),N(2),N(7)-trimethyl derivative of guanosine 5'-monophosphate. Its functional parent is guanosine 5'-monophosphate. It is a conjugate acid of N(2),N(2),N(7)-trimethylguanosine 5'-phosphate(1-). It is also related to or classified as ammonium betaine, guanosine 5'-phosphate.
The molecule <smiles>[H][C@]12CCC(=O)C=C1CC[C@]1([H])[C@]2([H])CC[C@]2(C)[C@H](CC[C@@]12[H])OC(=O)CCc1ccccc1</smiles> is nandrolone phenpropionate. It has the role of anabolic agent. It has the role of androgen. Its functional parent is nandrolone. It is also related to or classified as 3-phenylpropionate ester.
The molecule <smiles>NCc1cn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O</smiles> is A pyrimidine ribonucleoside 5'-monophosphate having 5-aminomethyl-2-thiouracil as the nucleobase. Its functional parent is uridine 5'-monophosphate. It is also related to or classified as pyrimidine ribonucleoside 5'-monophosphate.
The molecule <smiles>CNCc1cn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O</smiles> is A pyrimidine ribonucleoside 5'-monophosphate having 5-methylaminomethyl-2-thiouracil as the nucleobase. Its functional parent is uridine 5'-monophosphate. It is also related to or classified as pyrimidine ribonucleoside 5'-monophosphate.
The molecule <smiles>CCc1cc(ccn1)C(O)=O</smiles> is A  pyridinemonocarboxylic acid that is isonicotinic acid with an ethyl substituent at position 2 on the ring. It has the role of metabolite. Its functional parent is isonicotinic acid. It is also related to or classified as pyridinemonocarboxylic acid.
The molecule <smiles>Oc1cc2CCNc2cc1O</smiles> is A member of the class of indoles that is indoline with hydroxy substituents at positions 5 and 6. It has the role of metabolite.  It is also related to or classified as catechols . It is also related to or classified as indoles.
The molecule <smiles>CO[C@@H]1[C@@H](COP(C)(O)=O)O[C@H]([C@@H]1OC)n1ccc(=O)[nH]c1=O</smiles> is A nucleotide residue derived from 2'-O-methyluridine 5'-monophosphate. It is a conjugate acid of 2'-O-methyluridine 5'-monophosphate(1-) residue. It is also related to or classified as nucleotide residue.
The molecule <smiles>CC(=O)NCCO</smiles> is A member of the class of ethanolamines that is 2-aminoethanol in which one of the hydrogens of the amino group is replaced by an acetyl group. It has the role of metabolite.   It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as acetamides, ethanolamines.
The molecule <smiles>CC(O)C(O)c1cnc2c(n1)[nH]c(N)nc2=O</smiles> is A member of the class of biopterins that consists of pterin bearing amino, oxo and 1,2-dihydroxypropyl substituents at positions 2, 4 and 7 respectively. It has the role of metabolite. It is also related to or classified as biopterins.
The molecule <smiles>C[C@H](O)[C@@H](O)c1cnc2[nH]c(N)nc(=O)c2n1</smiles> is A biopterin that consists of pterin bearing amino, oxo and 1,2-dihydroxypropyl substituents at positions 2, 4 and 6. It has the role of metabolite. It is also related to or classified as biopterins.
The molecule <smiles>CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COc1cccc(c1)C(F)(F)F</smiles> is the isopropyl ester of prostaglandin F2alpha in which the pentyl group is replaced by a 3-(trifluoromethyl)phenoxymethyl group. A synthetic analogue of prostaglandin F2alpha, ophthalmic solutions of travoprost are used as a topical medication for controlling the progression of open-angle glaucoma and ocular hypertension, by reducing intraocular pressure. It is a pro-drug; the isopropyl ester group is hydrolysed by esterases in the cornea to the biologically active free acid, fluprostenol. It has the role of antihypertensive agent. It has the role of antiglaucoma drug. It has the role of prodrug. It has the role of prostaglandin receptor agonist. It has the role of ophthalmology drug. Its functional parent is fluprostenol. It is also related to or classified as isopropyl ester . It is also related to or classified as prostaglandins Falpha . It is also related to or classified as (trifluoromethyl)benzenes.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC\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)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-tetracosenoyl-CoA. It is also related to or classified as 2,3-trans-enoyl CoA(4-) .
The molecule <smiles>CCCCCCCCCCCCCCCCC\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)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-icosenoyl-CoA. It is also related to or classified as 2,3-trans-enoyl CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCC)(COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphate. It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate(2-) .
The molecule <smiles>[H][C@@](O)(COC(=O)CCCCCCC\C=C/CCCCCC)COP([O-])([O-])=O</smiles> is A 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-palmitoleoyl-sn-glycerol 3-phosphate. It is also related to or classified as 1-acyl-sn-glycerol 3-phosphate(2-) .
The molecule <smiles>[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-octadecanoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate. It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate(2-) .
The molecule <smiles>CSCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O</smiles> is A dipeptide formed from L-methionine and L-arginine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CCCCCCCCCCCCCCCCCCC\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)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-docosenoyl-CoA. It is also related to or classified as 2,3-trans-enoyl CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>CSCC[C@H](N)C(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> is A dipeptide formed from L-methionine and L-aspartic acid residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CSCC[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A dipeptide formed from L-methionine and L-glutamic acid residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>N[C@@H](Cc1c(O)[nH]c2ccccc12)C(O)=O</smiles> is an optically active form of 2-hydroxytryptophan having L-configuration.  It is also related to or classified as 2-hydroxytryptophan . It is also related to or classified as L-tryptophan derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-(9Z)-octadecenoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate. It is also related to or classified as 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-) . It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate(2-) .
The molecule <smiles>CSCC[C@H](N)C(=O)N[C@@H](CCCCN)C(O)=O</smiles> is A dipeptide formed from L-methionine and L-lysine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(O)=O</smiles> is A dipeptide formed from L-methionine and L-leucine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CSCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> is A dipeptide formed from L-methionine and L-phenylalanine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>Nc1ccc2cc3ccc(N)cc3[nH+]c2c1</smiles> is an acridinium ion resulting from the protonation of the endocyclic nitrogen of 3,6-diaminoacridine. It is a conjugate acid of 3,6-diaminoacridine. It is also related to or classified as acridinium ion.
The molecule <smiles>CSCC[C@H](N)C(=O)NCCC(O)=O</smiles> is A dipeptide formed from L-methionine and beta-alanine residues. It is also related to or classified as dipeptide .
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCSC)C(O)=O</smiles> is A dipeptide formed from L-methionine and L-isoleucine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>N[C@@H](Cc1ccccc1)C(=O)NCCC(O)=O</smiles> is A dipeptide formed from L-phenylalanine and beta-alanine residues. It is also related to or classified as dipeptide .
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O</smiles> is A dipeptide formed from L-phenylalanine and L-isoleucine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CSCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O</smiles> is A dipeptide formed from L-methionine and L-histidine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>Nc1ccc2cc3ccc([NH3+])cc3[nH+]c2c1</smiles> is an acridinium ion resulting from the protonation of the endocyclic nitrogen and one of the amino groups of 3,6-diaminoacridine. It is a conjugate acid of 3,6-diaminoacridine(1+). It is also related to or classified as acridinium ion.
The molecule <smiles>CSCC[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O</smiles> is A dipeptide formed from L-methionine and L-glutamine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CSCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> is A dipeptide formed from L-methionine and L-tryptophan residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A dipeptide formed from L-phenylalanine and L-glutamic acid residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(O)=O</smiles> is A tripeptide composed of one L-phenylalanine and two glycine residues joined in sequence. It has the role of metabolite. It is also related to or classified as tripeptide .
The molecule <smiles>Cn1c(=O)cc[nH]c1=O</smiles> is A pyrimidone that is uracil with a methyl group at position 3. It has the role of metabolite. Its functional parent is uracil. It is also related to or classified as pyrimidone, nucleobase analogue.
The molecule <smiles>Cl.Nc1ccc2cc3ccc(N)cc3nc2c1</smiles> is A hydrochloride resulting from the reaction of equimolar amounts of 3,6-diaminoacridine and hydrogen chloride. It has the role of intercalator. It has the role of antibacterial agent. It has the role of antiseptic drug. It has the role of carcinogenic agent. It is also related to or classified as hydrochloride.
The molecule <smiles>Cl.Cl.Nc1ccc2cc3ccc(N)cc3nc2c1</smiles> is A hydrochloride resulting from the reaction of 3,6-diaminoacridine with 2 mol eq. of hydrogen chloride. It has the role of intercalator. It has the role of antibacterial agent. It has the role of antiseptic drug. It has the role of carcinogenic agent. It is also related to or classified as hydrochloride.
The molecule <smiles>Cn1ccc(n1)C(O)=O</smiles> is A member of the class of pyrazoles that is  N-methylpyrazole substituted by a carboxy group at position 3. It has the role of metabolite. Its functional parent is N-methylpyrazole. It is also related to or classified as monocarboxylic acid, pyrazoles.