mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CS[C@@H]1[C@@H]([C@H](C(C1)=O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)O)C(=O)NCC(=O)O)C(=O)O</smiles> is A glutathione conjugate obtained by formal 1,4-addition of the thiol function of glutathione to the enone function of prostaglandin J2 (where the newly formed stereocentre at position 9 has S-configuration). Its functional parent is prostaglandin J2. It is a conjugate acid of (S)-PGJ2-S-glutathione conjugate(2-). It is also related to or classified as organic sulfide .  It is also related to or classified as prostanoid . It is also related to or classified as glutathione conjugate.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCC(=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 (21Z,24Z,27Z,30Z)-hexatriacontatetraenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (21Z,24Z,27Z,30Z)-hexatriacontatetraenoyl-CoA(4-).
The molecule <smiles>CCCCC/C=C\\C/C=C\\[C@@H]([C@H](CCCCCC(=O)O)O)O</smiles> is a dihydroxy monocarboxylic acid that is the 7(S),8(S)-dihydroxy derivative of linoleic acid. It is an octadecanoid and a dihydroxy monocarboxylic acid. It derives from a linoleic acid. It is a conjugate acid of a 7(S),8(S)-DiHODE(1-).
The molecule <smiles>[Mo+5]</smiles> is molybdenum(5+). It is also related to or classified as monoatomic pentacation . It is also related to or classified as molybdenum cation.
The molecule <smiles>P(OC[C@@H]([C@@H](CO)O)O)([O-])(=O)[O-]</smiles> is an organophosphate oxoanion resulting from the deprotonation of the phosphate OH groups of D-erythritol 1-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(C)[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.[Br-]</smiles> is the anhydrous form of the bromide salt of ipratropium. An anticholinergic drug, ipratropium bromide blocks the muscarinic cholinergic receptors in the smooth muscles of the bronchi in the lungs. This opens the bronchi, so providing relief in chronic obstructive pulmonary disease and acute asthma. It has a role as a bronchodilator agent, a muscarinic antagonist and an antispasmodic drug. It contains an ipratropium.
The molecule <smiles>F[W--](F)(F)(F)(F)(F)(F)F</smiles> is octafluorotungstate(2-). It is also related to or classified as tungsten coordination entity, perfluorometallate anion.
The molecule <smiles>CC(C)(Oc1ccc(cc1)C1CC1(Cl)Cl)C(O)=O</smiles> is ciprofibrate. It has the role of antilipemic drug.  It is also related to or classified as organochlorine compound . It is also related to or classified as monocarboxylic acid, cyclopropanes.
The molecule <smiles>OC(=O)CCCCCCCCC1=CC=CC=C1</smiles> is 9-phenyl nonanoic acid. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>[H]C(=O)CCCCCCCCCCCCCCC</smiles> is hexadecanal. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as long-chain fatty aldehyde . It is also related to or classified as 2,3-saturated fatty aldehyde .
The molecule <smiles>O=C1N[C@H](C(=O)N2C1=CC=C2)C(O)C</smiles> is Macrophominol. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>FC1=CC=C(C(=O)C2CC[NH+](CC2)CCN3C(=O)C(C=4C3=CC=CC4)(C)C)C=C1</smiles> is an ammonium ion resulting from the protonation of the piperidinyl nitrogen of LY-310762. It is a conjugate acid of LY-310762. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C1=CC(=C2C(=C1)SC(N2CC(=O)[O-])=O)Cl.[K+]</smiles> is the potassium salt of benazolin. It is used as a post-emergence herbicide for the control of annual weeds in crops. It has the role of herbicide. It has the role of synthetic auxin. It has the role of agrochemical. It is also related to or classified as potassium salt.
The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CS[C@@H]1[C@@H]([C@H](C(C1)=O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]</smiles> is A prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (S)-PGJ2-S-glutathione conjugate; major species at pH 7.3. Its functional parent is prostaglandin J2(1-). Its functional parent is glutathionate(1-). It is also related to or classified as prostanoid anion.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O)NC(=O)C)C)O)C)O)O)O)O)O</smiles> is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat. It has a role as an antigen.
The molecule <smiles>COC1=CC(=CC(=C1)O)[C@H]2[C@H]3[C@@H](CO2)[C@@H](OC3=O)C4=CC(=C(C(=C4)OC)OC)O</smiles> is a lignan that is tetrahydro-1H,3H-furo[3,4-c]furan-1-one substituted by a 3-hydroxy-4,5-dimethoxyphenyl at position 3 and a 3-hydroxy-4,5-dimethoxyphenyl group at position 5. Isolated from the rhizomes of Imperata cylindrica, it exhibits vasodilative activity. It has a role as a metabolite and a vasodilator agent. It is a lignan, a gamma-lactone, a member of methoxybenzenes and a member of phenols.
The molecule <smiles>NC(=N)NCCCCNC(=O)\C=C\c1ccc2O[C@@H]([C@@H](C(=O)NCCCCNC(N)=N)c2c1)c1ccc(O)cc1</smiles> is A member of the calss of benzofurans that is a homodimer of para-coumarylagmatine where a hydroxy group of one molecule has reacted across the other molecule's ethene double bond to combine the two molecules and form a furan ring. It has the role of metabolite. It has the role of adrenergic antagonist. Its functional parent is p-coumaroylagmatine.  It is also related to or classified as phenols . It is also related to or classified as guanidines, benzofurans, aromatic ether, dicarboxylic acid diamide.
The molecule <smiles>[Mo+4]</smiles> is molybdenum(4+). It is also related to or classified as monoatomic tetracation . It is also related to or classified as molybdenum cation.
The molecule <smiles>Cl[C@@]12C(=O)C3=C(O)C4=C(O)C=C3C([C@@]1(OC(C)(C)[C@@H](C2)Cl)CC=C(CCC=C(C4)C)C)=O</smiles> is Napyradiomycin C1. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C([C@H]([C@@H]1[C@H]2[C@@H](O[Sb](O2)(O1)O[Sb]34O[C@@H]([C@H](O3)[C@@H](CO)O)[C@@H](O4)C(=O)[O-])C(=O)[O-])O)O.O.O.O.O.O.O.O.O.O.O.[OH-].[Na+].[Na+].[Na+]</smiles> is a D-gluconate adduct of indefinite composition containing between 30 and 34% of antimony(V), calculated with reference to dried and methanol-free substance. It is used as a treatment for leishmaniasis. It has a role as an antineoplastic agent and an antileishmanial agent.
The molecule <smiles>S(O[C@H]1C[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(=O)NCCS(O)(=O)=O)C)[H])([C@@H](O)C3)C)[H])([C@H](O)C2)[H])[H])(CC1)C)[H])(O)(=O)=O</smiles> is Taurocholic acid 3-sulfate. It is also related to or classified as bile acid taurine conjugate.
The molecule <smiles>C(=CC[C@@H](COP([O-])(=O)OP(=O)([O-])[O-])C(C)=C)(C)C</smiles> is trianion of (R)-lavandulyl diphosphate; major species at pH 7.3. It is also related to or classified as lavandulyl diphosphate(3-) .
The molecule <smiles>O=C1C2=C(O)C=3C(=O)C=C(NC)C(C3C=C2C(=O)C4=C1C5=C(C(=O)OC5)C(=C4)OC)=O</smiles> is Paramagnetoquinone A. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>FC1=CC=C(C(=O)C2CCN(CC2)CCN3C(=O)C(C=4C3=CC=CC4)(C)C)C=C1</smiles> is A member of the class of oxindoles that is 1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-one in which the ethyl group has been substituted at position 2 by a 4-(p-fluorobenzoyl)piperidin-1-yl group.  It is a potent and selective antagonist for the 5-hydroxytryptamine 1D (5-HT1D) receptor. It has the role of serotonergic antagonist. It has the role of receptor modulator.     It is also related to or classified as monofluorobenzenes . It is also related to or classified as piperidines, oxindoles, tertiary amino compound, aromatic ketone.
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CS[C@H]1[C@@H]([C@H](C(C1)=O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)O)C(=O)NCC(=O)O)C(=O)O</smiles> is A glutathione conjugate obtained by formal 1,4-addition of the thiol function of glutathione to the enone function of prostaglandin J2 (where the newly formed stereocentre at position 9 has R-configuration). Its functional parent is prostaglandin J2. It is a conjugate acid of (R)-PGJ2-S-glutathione conjugate(2-). It is also related to or classified as organic sulfide .  It is also related to or classified as prostanoid . It is also related to or classified as glutathione conjugate.
The molecule <smiles>C1=CC=C(C=C1)C2=C(C=CC=C2Cl)Cl</smiles> is a dichlorobiphenyl that is 1,3-dichlorobenzene in which the hydrogen at position 2 is replaced by a phenyl group. It is a dichlorobiphenyl and a dichlorobenzene.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z-octadecenoyl (oleoyl) respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an oleic acid. It is a tautomer of a 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>CC(=O)N(O)CCCC[C@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of N(6)-acetyl-N(6)-hydroxy-L-lysine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C=1(C=CC2=C(C1)NC=C2/C=C/C=3C=NC=CC3)F</smiles> is A fluoroindole that is 6-fluoroindole in which the hydrogen at position 3 has been replaced by a 2-(pyridin-3-yl)vinyl group (trans configuration). It is a selective inhibitor of tryptophan 2,3-dioxygenase (TDO), which directs the conversion of trypophan to kynurenin. It has the role of EC 1.13.11.11 (tryptophan 2,3-dioxygenase) inhibitor. It is also related to or classified as fluoroindole, pyridines, olefinic compound.
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)C(=O)NC3=C(ON=C3C)C</smiles> is 1-[[(3R,9S,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]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])Cc1cccc(OCC(O)=O)c1C2</smiles> is treprostinil. It has the role of cardiovascular drug. It has the role of vasodilator agent. It has the role of antihypertensive agent. It has the role of platelet aggregation inhibitor. It has the role of vitamin K antagonist. It has the role of human blood serum metabolite. It is also related to or classified as carboxylic acid . It is also related to or classified as carbotricyclic compound.
The molecule <smiles>C/C(=C/CC(=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)/[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC=C7[C@@]6(CC[C@@H](C7)O)C)C</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3beta-hydroxychola-5,20(22)-dien-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxychola-5,20(22)-dien-24-oyl-CoA.
The molecule <smiles>CC(C)CC([NH3+])C(O)=O</smiles> is an alpha-amino-acid cation that is the conjugate acid of leucine, arising from protonation of the amino group. It is a conjugate acid of leucine. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>CC[C@@]12C[C@@](O)([C@@H]3Nc4cc(OC)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC</smiles> is an indole alkaloid cation that is the conjugate acid of 3-hydroxy-16-methoxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino function; major species at pH 7.3. It is a conjugate acid of 3-hydroxy-16-methoxy-2,3-dihydrotabersonine. It is also related to or classified as indole alkaloid cation.
The molecule <smiles>NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is dianion of NADH arising from deprotonation of the two diphosphate OH groups; major species at pH 7.3. It has the role of cofactor. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as hydrogen donor . It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>O=C(O)CNC(=O)CC=1C=2C=CC=CC2NC1</smiles> is an N-acylglycine in which the N-acyl group is specified as indol-3-ylacetyl. It is also related to or classified as N-acylglycine . It is also related to or classified as indoleacetic acid amide conjugate.
The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CS[C@H]1[C@@H]([C@H](C(C1)=O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]</smiles> is A prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (R)-PGJ2-S-glutathione conjugate; major species at pH 7.3. Its functional parent is prostaglandin J2(1-). Its functional parent is glutathionate(1-). It is also related to or classified as prostanoid anion.
The molecule <smiles>CC1=C[C@H]2[C@@]3(CC[C@@H](C([C@H]3CC[C@@]2([C@]4([C@@]1(C(=C(C4=O)C)[O-])C)C(=O)OC)C)(C)C)O)C</smiles> is an enolate anion resulting from the deprotonation of the enol group of andrastin F. Major species at pH 7.3. Published in http://dx.doi.org/10.1016/j.tet.2013.07.029 It is a conjugate base of an andrastin F.
The molecule <smiles>CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\\OC)/C4=CSC(=N4)N)SC2)C(=O)O)CC(=O)O</smiles> is a cephalosporin compound having 5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. It has a role as an antibacterial drug and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a cephalosporin, a member of 1,3-thiazoles and an oxime O-ether.
The molecule <smiles>CC(=CCCC(C)(C=C)C1=C(C2=C(C=C(C=C2O)O)C(=O)C1=O)[O-])C</smiles> is an organic anion that is the conjugate base of 3-linalylflaviolin, obtained by deprotonation of the 2-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a 3-linalylflaviolin.
The molecule <smiles>CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-].[Na+]</smiles> is an organic sodium salt of antipyrine substituted at C-4 by a methyl(sulfonatomethyl)amino group, commonly used as a powerful analgesic and antipyretic. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antirheumatic drug, a peripheral nervous system drug, an antipyretic, a prodrug and a cyclooxygenase 3 inhibitor. It contains a metamizole(1-).
The molecule <smiles>C1C[NH2+]C[C@H](C2=C1C=C(C(=C2)O)O)C3=CC=CC=C3</smiles> is an organic cation obtained by protonation of the secondary amino function of (S)-SKF 38393. It is a conjugate acid of (S)-SKF 38393. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC</smiles> is an organic cation that is the conjugate acid of macrocin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of macrocin. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>Cl[C@@]12C(=O)C3=C(O)C(=C(O)C=C3C([C@@]1(OC(C)(C)[C@@H](C2)Cl)C[C@@H]4C(=C)CC[C@@H](C4(C)C)Cl)=O)C</smiles> is Napyradiomycin B1. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O</smiles> is A leukotriene that is (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid substituted by a hydroxy group at position 5 (5S) and a L-cysteinylglycinyl group at position 6 (6R). It has the role of bronchoconstrictor agent. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is icosa-7,9,11,14-tetraenoic acid. It is a conjugate acid of leukotriene D4(1-). It is also related to or classified as organic sulfide . It is also related to or classified as leukotriene . It is also related to or classified as dipeptide .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCS(=N)(=O)CCC(C(=O)O)N</smiles> is a sulfoximide that is the sulfoximine derivative of an analogue of DL-methionine in which the S-methyl group is replaced by S-butyl. It has a role as an EC 6.3.2.2 (glutamate--cysteine ligase) inhibitor. It is a sulfoximide, a non-proteinogenic alpha-amino acid and a member of homocysteines.
The molecule <smiles>COC1=CC(=NC2=C(O)C=CC=C12)C(O)=O</smiles> is A quinolinemonocarboxylic acid that is xanthurenic acid in which the hydroxy group at position 4 is replaced by a methoxy group. It is a siderophore isolated from Pseudomonas fluorescens ATCC 17400. It has the role of siderophore. It has the role of bacterial metabolite. Its functional parent is xanthurenic acid.  It is also related to or classified as phenols . It is also related to or classified as quinolinemonocarboxylic acid, aromatic ether, monohydroxyquinoline.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)N</smiles> is an 8 amino acid oligopeptide fragment of kinetensin lacking the C-terminal L-leucine residue. It has a role as a histamine releasing agent and a human metabolite. It is a conjugate base of a kinetensin (1-8)(2+).
The molecule <smiles>FC1=CC=C(C(=O)C2CCN(CC2)CCN3C(=O)C(C=4C3=CC=CC4)(C)C)C=C1.Cl</smiles> is A hydrochloride resulting from the formal reation of equimolar amount of LY-310762 with hydrogen chloride. A potent and selective antagonist for the 5-hydroxytryptamine 1D (5-HT1D) receptor. It has the role of serotonergic antagonist. It has the role of receptor modulator. It is also related to or classified as hydrochloride.
The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O</smiles> is A penicillin in which the substituent at position 6 of the penam ring is a 2-amino-2-(4-hydroxyphenyl)acetamido group. It has the role of antibacterial drug. It is a conjugate acid of amoxicillin(1-).  It is also related to or classified as penicillin . It is also related to or classified as penicillin allergen.
The molecule <smiles>C1=CC(=C2C(=C1)SC(N2CC(=O)[O-])=O)Cl.C[NH2+]C</smiles> is an organoammonium salt resulting from the formal reaction of equimolar amounts of benazolin and dimethylamine.  It is used as a post-emergence herbicide for the control of annual weeds in crops. It has the role of herbicide. It has the role of synthetic auxin. It has the role of agrochemical. It is also related to or classified as organoammonium salt.
The molecule <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCCC=2C(=O)OC(C2C)=O)C</smiles> is Skeletocutin E. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCC[C@H](C[C@@H]([C@H](C)N)O)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O</smiles> is a diester that results from the condensation of the 1-carboxy groups of two molecules of propane-1,2,3-tricarboxylic acid with hydroxy groups at positions 14 and 15 of (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol. It has a role as a metabolite and a carcinogenic agent. It is a fumonisin, a primary amino compound, a diester and a triol. It derives from a (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol. It is a conjugate acid of a fumonisin B1(3-).
The molecule <smiles>CC(C)(C)C1=CN=C(O1)CSC2=CN=C(S2)NC(=O)C3=CC(=NC=C3)N4CCN(CC4)C</smiles> is a secondary carboxamide resulting from the formal condensation of the carboxy group of 2-(4-methylpiperazin-1-yl)pyridine-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. A CDKL2 inhibitor (Kd = 63nM). It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 1,3-oxazoles, a member of 1,3-thiazoles, an organic sulfide, a secondary carboxamide, a member of pyridines and a N-methylpiperazine.
The molecule <smiles>ClC1=C2[C@]([C@@]3([C@]([C@]4([C@@]([C@@](O)(CC4)C)(CC3)C)[H])(CC2)[H])[H])(C)C=CC1=O</smiles> is 4-Chloromethandienone. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
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</smiles> is N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-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-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>C1(=C(C)C(=C([O-])C(=C1[O-])C(C2=C(C=C(C=C2C(=O)OC)O)OC)=O)Cl)Cl</smiles> is A phenolate anion obtained by deprotonation of the two phenolic hydroxy groups at positions 2 and 6 of dihydrogeodin. It is the major species at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)O)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O</smiles> is an anthracycline antibiotic that is 13-deoxydaunorubicin substituted at position 10 by a carboxy group. It is an aminoglycoside, an anthracycline antibiotic, a deoxy hexoside, a monosaccharide derivative, a hydroxy monocarboxylic acid and a member of p-quinones. It derives from a daunorubicin. It is a tautomer of a 10-carboxy-13-deoxydaunorubicin zwitterion.
The molecule <smiles>COc1ccc(cc1O)[C@@H]1CCc2ccc(O)c(C)c2O1</smiles> is A hydroxyflavan that is (2S)-flavan substituted by hydroxy groups at positions 7 and 3', a methoxy group at position 4' and a methyl group at position 8. It has the role of plant metabolite. It is also related to or classified as hydroxyflavan, methoxyflavan.
The molecule <smiles>[H]C(C([H])=C(O)C([O-])=O)=C(C)C(=O)CC[C@]1([H])C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid. It is also related to or classified as 6-oxo monocarboxylic acid anion, hydroxy monocarboxylic acid anion.
The molecule <smiles>N[C@@H](CCC(=O)NN1CCC[C@@H]1C(O)=O)C(O)=O</smiles> is linatine. It is also related to or classified as carbohydrazide . It is also related to or classified as pyrrolidinemonocarboxylic acid, D-proline derivative.
The molecule <smiles>O=C1C=2OC([C@H]3C[C@H](OC(=O)C(C)C)[C@@H](C[C@H]3C2C(=O)C4=C1C=5O[C@@H]6[C@H](OC[C@@]6(C5C(=C4)O)C)O)C)(C)C</smiles> is Naphthablin C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.