mingxuzhang/ChEBI-Augmented huggingface dataset:
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)NC(C)C</smiles> is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-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>C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7[C@H]8CC(=O)OC8)O)C)C)C)C)O)O</smiles> is a cardanolide glycoside that is the 20,22-dihydro derivative of digitoxin. It is a cardanolide glycoside, a 14beta-hydroxy steroid and a 3beta-hydroxy steroid.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(4-methoxyphenyl)-3-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1(CC(C(=O)O1)COS(=O)(=O)C2=CC=C(C=C2)OC)C</smiles> is a butan-4-olide having a (4-methoxyphenylsulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and an arenesulfonate ester.
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)C3=CC=C(C=C3)Cl</smiles> is 4-chloro-N-[[(3S,9S,10S)-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-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@](C)(CC\C=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)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> is (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA. It has the role of bile acid metabolite. It is a conjugate acid of (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA(4-). It is also related to or classified as 3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA .
The molecule <smiles>CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C</smiles> is a nucleoside analogue in which adenosine has been modified by substitution at the 6-amino nitrogen by a Delta(2)-isopentenyl group. It has a role as an antineoplastic agent, a plant growth regulator and a plant metabolite. It is a nucleoside analogue and a N-ribosyl-N(6)-isopentenyladenine. It derives from an adenosine.
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)C3=CC=C(C=C3)Cl</smiles> is 4-chloro-N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-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-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CO/C(=N/S(=O)(=O)C1=CC=C(C=C1)N)/[O-]</smiles> is an organic nitrogen anion resulting from the deprotonation of the N-acylsulfonamide moiety of asulam. The conjugate base of asulam. It is a conjugate base of an asulam.
The molecule <smiles>C[As]([O-])[O-]</smiles> is an arsenic oxoanion obtained deprotonation of both arsenite OH groups of methylarsonous acid. Its functional parent is arsonite(2-). It is also related to or classified as arsenic oxoanion.
The molecule <smiles>C1=CC(=C(C=C1O)C(=O)CCN)N</smiles> is a hydroxykynurenamine where the hydroxy group is located at the 5-position. It has a role as a mouse metabolite. It is a conjugate base of a 5-hydroxykynurenaminium(1+).
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]1O</smiles> is A guanosine 3'-phosphate compound with a monophosphate group at the 3'-position. It has the role of Escherichia coli metabolite. It is a conjugate acid of guanosine 3'-monophosphate(2-). It is also related to or classified as purine ribonucleoside 3'-monophosphate, guanosine 3'-phosphate.
The molecule <smiles>C=1(C(=CC(=CC1)CCN)O)OS(O)(=O)=O</smiles> is an aryl sulfate that is dopamine in which the phenolic hydrogen at position 4 has been replaced by a sulfo group. It has the role of human urinary metabolite. It has the role of human blood serum metabolite. Its functional parent is dopamine. It is also related to or classified as phenols . It is also related to or classified as aryl sulfate, primary amino compound.
The molecule <smiles>C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)(F)F</smiles> is A fluorocarbon that is pentane in which all of the hydrogens have been replaced by fluorines. It has the role of ultrasound contrast agent. It has the role of radioopaque medium. It is also related to or classified as fluoroalkane . It is also related to or classified as fluorocarbon .
The molecule <smiles>O(C1=C(O)C(O)=C(OC)C=C1C)C</smiles> is 3,6-Dimethoxy-5-methylbenzene-1,2-diol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC3=C(C2=O)C(OC)=CC(OC)=C3)C4=CC(OC)=C(OC)C=C4)CO</smiles> is Quercetin 5,7,3',4'-tetramethyl ether 3-galactoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cyclohexane-1-carboxylic acid. Its functional parent is cyclohexanecarboxylic acid. It is a conjugate acid of cyclohexane-1-carbonyl-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>C=1(C(=CC(=CC1)CC[NH3+])O)OS([O-])(=O)=O</smiles> is A zwitterion obtained by transfer of a proton from the sulfonyl to the amino group of dopamine 4-O-sulfate; major species at pH 7.3. It has the role of human urinary metabolite. It has the role of human blood serum metabolite. It is also related to or classified as zwitterion .
The molecule <smiles>O=C1C2=C(O)C3=C(OC)C=C(OC)C=C3C=C2OC(=C1C)C</smiles> is 5-hydroxy-6,8-dimethoxy-2,3-dimethyl-4H-naphtho[2,3-b]pyran-4-one. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>c1nnn[nH]1</smiles> is A tetrazole tautomer where the proton is located on the 1st position. It is also related to or classified as tetrazole . It is also related to or classified as one-carbon compound.
The molecule <smiles>OC(=O)C(F)(F)C(F)(F)C(F)(F)F</smiles> is A monocarboxylic acid that is perfluorinated butyric acid. It has the role of xenobiotic. It has the role of chromatographic reagent. It has the role of environmental contaminant. Its functional parent is butyric acid. It is also related to or classified as fluoroalkanoic acid.
The molecule <smiles>O=C1N2[C@H](C(=O)O[C@@H](C(CC3C[C@@H](OC)[C@H](O)CC3)C)CC(=O)[C@@H](C=C([C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@@H](C=CC=CC=C([C@H](C[C@@H]4O[C@](C1=O)(O)[C@@H](CC4)CC)OC)C)C)C)C)CCCC2</smiles> is Homorapamycin A. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)C(O)=O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is gypsogenin 3-O-rhamnosylglucosiduronic acid. Its functional parent is gypsogenin.  It is also related to or classified as rhamnosylglucoside . It is also related to or classified as glucosiduronic acid, disaccharide derivative.
The molecule <smiles>O=C(O)C(NC(CC1=CNC2=CC=CC=C12)=O)CC=3C=CC=CC3</smiles> is an indoleacetic acid amide conjugate obtained by formal condensation of the carboxy group of indole-3-acetic acid with the amino group of phenylalanine. It has the role of plant metabolite. Its functional parent is indole-3-acetic acid. It is also related to or classified as phenylalanine derivative, indoleacetic acid amide conjugate.
The molecule <smiles>OC(=O)c1ccc(C=O)cc1O</smiles> is A hydroxybenzoic acid that is salicylic acid in which the hydrogen at position 4 is substituted by a formyl group. Its functional parent is salicylic acid. It is also related to or classified as aldehyde .  It is also related to or classified as phenols . It is also related to or classified as monohydroxybenzoic acid.
The molecule <smiles>[C-]#N.[K+]</smiles> is A cyanide salt containing equal numbers of potassium cations and cyanide anions. It has the role of EC 1.15.1.1 (superoxide dismutase) inhibitor. It has the role of EC 1.9.3.1 (cytochrome c oxidase) inhibitor. It has the role of neurotoxin. It is also related to or classified as potassium salt, cyanide salt, one-carbon compound.
The molecule <smiles>[As](=O)(C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=O)(C)C</smiles> is 22-dimethylarsinoyl-(5Z,8Z, 11Z,14Z,17Z,20Z)-docosahexaenoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>COc1ccc2c3CCN=C(C)c3[nH]c2c1</smiles> is A harmala alkaloid in which the harman skeleton is methoxy-substituted at C-7 and has been reduced across the 3,4 bond. It has the role of oneirogen. It is also related to or classified as harmala alkaloid.
The molecule <smiles>O=C1OC[C@]2([C@H]3[C@@](C(C(=C)CC3)CO[C@@H](C(=O)OC[C@]4([C@H]5[C@@]([C@@H](CO[C@@H]1C(C(=O)OC)CC(=O)OC)C(=C)CC5)(CCC4)C)C)C(C(=O)OC)CC(=O)O)(CCC2)C)C</smiles> is Porialbocin A. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>[H][C@]12C[C@@H](OC(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1cc(OC)ccc31)C2</smiles> is an alkaloid found in the roots of Rauwolfia serpentina and R. vomitoria. It has the role of adrenergic uptake inhibitor. It has the role of antihypertensive agent. It has the role of xenobiotic. It has the role of first generation antipsychotic. It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It has the role of plant metabolite. It has the role of environmental contaminant. Its functional parent is reserpic acid. It is also related to or classified as methyl ester . It is also related to or classified as yohimban alkaloid, alkaloid ester.
The molecule <smiles>c1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1</smiles> is an acene that consists of five ortho-fused benzene rings in a rectilinear arrangement. It is also related to or classified as acene . It is also related to or classified as pentacenes.
The molecule <smiles>OC(=O)c1ccc(F)cc1</smiles> is A fluorobenzoic acid carrying a fluoro substituent at position 4. It has the role of bacterial xenobiotic metabolite. It is a conjugate acid of 4-fluorobenzoate. It is also related to or classified as fluorobenzoic acid.
The molecule <smiles>O1C([C@H](OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)[C@H](OC(=O)C3=CC=C(O)C=C3)[C@@H]1OC4=C(OC=5C(C4=O)=C(O)C=C(O)C5)C6=CC(O)=C(O)C=C6)C</smiles> is Quercetin 3-(2''-p-hydroxybenzoyl-4''-p-coumarylrhamnoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H]N=C(C#N)C#N</smiles> is iminomalononitrile. Its functional parent is malononitrile. It is also related to or classified as ketimine .
The molecule <smiles>S1S[C@]23N([C@@H]4[C@@H](O)C=C[C@@H]([C@H]4C2)O)C([C@]15N([C@@H]6[C@@H](O)[C@@H](O)CC([C@@H]6C5)=O)C3=O)=O</smiles> is Brocazine C.  It is also related to or classified as organic disulfide .  It is also related to or classified as 2,5-diketopiperazines . It is also related to or classified as indoles, organic heteropentacyclic compound.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])([C@H](O)C[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)CC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is rhodexin A. Its functional parent is sarmentogenin. It is also related to or classified as alpha-L-rhamnoside .
The molecule <smiles>OS(OC1=C(C=CC(=C1)CCN)O)(=O)=O</smiles> is an aryl sulfate that is dopamine in which the phenolic hydrogen at position 3 has been replaced by a sulfo group. It has the role of human urinary metabolite. It has the role of human blood serum metabolite. Its functional parent is dopamine. It is also related to or classified as phenols . It is also related to or classified as aryl sulfate, primary amino compound.
The molecule <smiles>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is A fluoroalkane that is hexane in which all of the hydrogens have been replaced by fluorines. It has the role of radioopaque medium. It has the role of non-polar solvent.  It is also related to or classified as fluoroalkane . It is also related to or classified as fluorocarbon . It is also related to or classified as volatile organic compound.
The molecule <smiles>O=C1[C@@]2(O)C=3OC=C4C3[C@](CC[C@@H]4OC(=O)C)(C)CC[C@]2(C)[C@H]([C@H]1OC(=O)C)C(C)C</smiles> is Heptemerone D. It is also related to or classified as ketone . It is also related to or classified as carboxylic ester .
The molecule <smiles>Oc1ccc(cc1)\C=C\C=O</smiles> is A cinnamaldehyde that is (E)-cinnamaldehyde substituted at position 4 on the phenyl ring by a hydroxy group. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It has the role of apoptosis inducer. It has the role of plant metabolite. Its functional parent is (E)-cinnamaldehyde. It is also related to or classified as cinnamaldehydes.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCC(C2OC3=C(C2)C=4OC5C(C(=O)C4C=C3)C=6C(OC5)=CC(OC)=C(OC)C6)=C)CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O</smiles> is Amorphigenin O-vicianoside. It is also related to or classified as glycoside . It is also related to or classified as rotenoid.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosylmannose that is D-mannopyranose attached to a beta-D-mannopyranosyl group at position 4 via a glycosidic linkage. It has the role of plant metabolite. It is also related to or classified as glycosylmannose.
The molecule <smiles>[O-]S(OC1=C(C=CC(=C1)CC[NH3+])O)(=O)=O</smiles> is A zwitterion obtained by transfer of a proton from the sulfonyl to the amino group of dopamine 3-O-sulfate; major species at pH 7.3. It has the role of human urinary metabolite. It has the role of human blood serum metabolite. It is also related to or classified as zwitterion .
The molecule <smiles>O=C1OC(C2=CC[C@]3(C4(C2=C1)[C@@]5(O[C@@]6(O)[C@@](C4)(C)C7(C38C(=O)O[C@H](C86O5)C)OC7)C)C)(C)C</smiles> is Dhilirolide B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C(NCCCC(O)=O)CCCCCCC/C=C\CCCCCCCC</smiles> is N-Oleoyl GABA. Its functional parent is gamma-amino acid. It is a conjugate acid of N-oleoyl-gamma-aminobutyrate. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H](CC(O)=O)C(O)=O)ncnc12</smiles> is an aspartic acid derivative that is L-aspartic acid in which one of the amine hydrogens is substituted by a 9-beta-D-ribofuranosyl-9H-purin-6-yl group. It has the role of metabolite. Its functional parent is succinic acid. Its functional parent is adenosine. It is a conjugate acid of succinyladenosine anion. It is also related to or classified as adenosines, amino dicarboxylic acid, L-aspartic acid derivative.
The molecule <smiles>O=C1O[C@@H](CC(=O)O[C@@H](CC(=O)O[C@@H](CC=2C=C(O)C=C(C2C(O[C@@H](CC(O[C@@H](CC=3C1=C(O)C=C(O)C3)C)=O)C)=O)O)C)C)C</smiles> is BK223 C. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O=C(N[C@@H](C)C(O)=O)CCCCCCC/C=C\CCCCCCCC</smiles> is N-Oleoyl alanine. It is a conjugate acid of N-oleoyl-L-alaninate. It is also related to or classified as N-acyl-L-amino acid.
The molecule <smiles>[Mn+4]</smiles> is A manganese cation that is monoatomic and has a formal charge of +4.  It is also related to or classified as monoatomic tetracation . It is also related to or classified as manganese cation.
The molecule <smiles>O=C1O[C@@H]2[C@@H](C(=O)N3[C@@]2([C@@H]1CC3)O)C(=O)[C@H]4[C@@H]5[C@](C=C([C@H]4C)C)(C[C@@H](C)CC5)C</smiles> is CJ-16,264. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, cyclic ketone.
The molecule <smiles>c1nn[nH]n1</smiles> is A tetrazole tautomer where the proton is located on the 2 position. It is also related to or classified as tetrazole . It is also related to or classified as one-carbon compound.
The molecule <smiles>O=C(O)C(NC(CC1=CNC2=CC=CC=C12)=O)CC(C)C</smiles> is an indoleacetic acid amide conjugate obtained by formal condensation of the carboxy group of indole-3-acetic acid with the amino group of leucine. It has the role of plant metabolite. Its functional parent is indole-3-acetic acid. It is also related to or classified as leucine derivative, indoleacetic acid amide conjugate.
The molecule <smiles>O=C1/C(=C\C)/C23OC2CCNC3=C1</smiles> is Streptazone A.  It is also related to or classified as epoxide . It is also related to or classified as piperidines.
The molecule <smiles>[H][C@@]1(CC2=C3O[C@]4([H])COC5=C(C=C(OC)C(OC)=C5)[C@]4([H])C(=O)C3=CC=C2O1)C(C)=C</smiles> is A member of the class of rotenones that consists of 1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6aH)-one substituted at position 2 by a prop-1-en-2-yl group and at positions 8 and 9 by methoxy groups (the 2R,6aS,12aS-isomer). A non-systemic insecticide, it is the principal insecticidal constituent of derris (the dried rhizome and root of Derris elliptica). It has the role of piscicide. It has the role of phytogenic insecticide. It has the role of metabolite. It has the role of toxin. It has the role of antineoplastic agent. It has the role of mitochondrial NADH:ubiquinone reductase inhibitor.  It is also related to or classified as rotenones . It is also related to or classified as organic heteropentacyclic compound.
The molecule <smiles>C[C@H](NC(C)=O)C(O)=O</smiles> is an N-acetyl-L-amino acid that is L-alanine in which one of the hydrogens attached to the nitrogen is replaced by an acetyl group. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is a conjugate acid of N-acetyl-L-alaninate. It is also related to or classified as N-acetyl-L-amino acid, L-alanine derivative.
The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CC=2C3=C(C=CC=C3)N(C2)CC=C(C)C)C</smiles> is 3-methyl-6-[[1-(3-methyl-2-butenyl)-1H-indol-3-yl]methyl]-2,5-piperazinedione. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>N#CCC#N</smiles> is A dinitrile that is methane substituted by two cyano groups. It is also related to or classified as dinitrile . It is also related to or classified as aliphatic nitrile .
The molecule <smiles>FC(F)(F)C(=O)C(F)(F)F</smiles> is A  ketone that is acetone in which all the methyl hydrogens are replaced by fluoro groups.  It is also related to or classified as ketone . It is also related to or classified as perfluorinated compound.
The molecule <smiles>O=C([O-])[C@@H](NC(=O)C)C</smiles> is A monocarboxylic acid anion that is the conjugate base of N-acetyl-L-alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>O=C(O)C1N=C(C2=C(O)C=CC=C2)OC1C</smiles> is Vulnibactin 2. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>ClC(CCCCCCCCCCCCCC)CO</smiles> is 2-Chlorohexadecanol. It is also related to or classified as alcohol . It is also related to or classified as organochlorine compound .
The molecule <smiles>C\C(CC(O)=O)=C/C(O)=O</smiles> is A dicarboxylic acid comprising (E)-glutaconic acid carrying a 3-methyl substituent. Its functional parent is (E)-glutaconic acid. It is a conjugate acid of (E)-3-methylglutaconate anion. It is also related to or classified as dicarboxylic acid.
The molecule <smiles>O=C1C2=C(O)C3=C4OC5(OC6OC(C(O)(C(=O)C)C(C6)O)C)C(O)([C@@](O)(C(OC)OC)O[C@H]5C(C4=C(C)C=C3C(=C2C(OC7OC(C(OC(=O)C)C(C7)(O)C)C)CC1O)OC)O)CO</smiles> is Trioxacarcin F. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H][C@]1(O[C@@H]2O[C@@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@H](O)[C@H]2O[C@H]2C[C@H](OC)[C@H](CO2)NCC)C#C\C=C/C#C[C@]2(O)CC(=O)C(NC(=O)OC)=C1/C2=C\CSSSC</smiles> is A calcheamicin in which contains 3-O-methyl-alpha-L-rhamnosyl, 2,6-dideoxy-4-thio-beta-D-ribo-hexopyranosyl, and 4-amino-4,6-dideoxy-2-O-[2,4-dideoxy-4-(ethylamino)-3-O-methyl-alpha-L-threo-pentopyranosyl]-alpha-L-idopyranose units and in which the aromatic ring contains an iodo substituent. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as organoiodine compound . It is also related to or classified as calicheamicin, enediyne antibiotic.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO</smiles> is A geranylgeraniol in which all four double bonds have E- (trans-) geometry. It is also related to or classified as geranylgeraniol .
The molecule <smiles>CNC(=O)Oc1ccc(N(C)C)c(C)c1</smiles> is A carbamate ester that is phenyl methylcarbamate substituted by a dimethylamino group at position 4 and a methyl group at position 3. It has the role of acaricide. It has the role of agrochemical. It has the role of molluscicide. It has the role of carbamate insecticide. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. Its functional parent is methylcarbamic acid. It is also related to or classified as carbamate ester, toluenes.
The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@@H]2[C@@]3([C@]([C@]4([C@](CC3)([C@@]5([C@](C[C@@H](CC5)O)(CC4)[H])C)[H])[H])(CC2)[H])C)O)O)O)C([O-])=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 5alpha-androstane-3alpha,17beta-diol 17-glucosiduronic acid. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>O=C(O[C@H]1[C@]2(O[C@@]([C@@H]1O)(O[C@@H]([C@@]2(O)C(=O)O)C(=O)O)CCC(=C)C(NC(=O)C)C(CC3=CC=CC=C3)C)C(=O)O)/C=C/[C@H](C[C@H](CC)C)C</smiles> is Squalestatin S4. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>ClC\C=C\Cl</smiles> is A 1,3-dichloropropene with a (E)-configuration. It has the role of fumigant. It is also related to or classified as 1,3-dichloropropene, chloroalkene.
The molecule <smiles>CCC1(CCC(=O)NC1=O)c1ccc(N)cc1</smiles> is A dicarboximide that is a six-membered cyclic compound having ethyl and 4-aminophenyl substituents at the 3-position. It has the role of antineoplastic agent. It has the role of anticonvulsant. It has the role of adrenergic agent. It has the role of EC 1.14.14.14 (aromatase) inhibitor. Its functional parent is piperidine-2,6-dione. It is also related to or classified as dicarboximide . It is also related to or classified as piperidones, substituted aniline.
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2</smiles> is the 5alpha-stereoisomer of androstane-3alpha,17beta-diol. It has the role of human metabolite. It has the role of Daphnia magna metabolite. It is also related to or classified as androstane-3alpha,17beta-diol .