mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C([C@](CP(=O)(O)O)(C(O)=O)O)C(O)=O</smiles> is A dicarboxylic acid that is succinic acid in which the methylene hydrogens at position 2 have been replaced by phosphonomethyl and hydroxy groups (the R-enantiomer). Its functional parent is succinic acid. It is a conjugate acid of (R)-2-(phosphonomethyl)malate(3-).   It is also related to or classified as tertiary alcohol . It is also related to or classified as hydroxy carboxylic acid, phosphonic acids, dicarboxylic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> is N-[(3R,9S,10R)-9-[[[cyclohexyl(oxo)methyl]-methylamino]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>C=1(COC)SC=2C(NC(=O)C3=C(SC(C(NC(=O)C4=CSC(=N4)C=5C=CC(C=6SC=C(N6)C=7OCC(C(N8C(CCC8)C(N)=O)=O)N7)=NC5C=9N=C(SC9)C=%10N=C(C(NC(CNC(C1N2)=O)=O)C(C%11=CC=CC=C%11)O)SC%10)CC(NC)=O)=N3)C)C(C)C</smiles> is GE2270A. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1NC(C2C31C(C=C(C2C)C)C=C(CCCC(O)C(OC)CC3=O)C)CC(C)C</smiles> is (9E)-5-Hydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#24-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=C(NC=[NH+]1)C[C@H](C(=O)[O-])[NH3+]</smiles> is the D-enantiomer of histidinium(1+). It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-histidinium(2+). It is a conjugate acid of a D-histidine. It is an enantiomer of a L-histidinium(1+).
The molecule <smiles>CCCCCCOC(=O)/N=C(\\C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)/N.CS(=O)(=O)O</smiles> is a methanesulfonate salt obtained by reaction of dabigatran etexilate with one equivalent of dabigatran etexilate. A prodrug for dabigatran, a thrombin inhibitor and anticoagulant which is used for the prevention of stroke and systemic embolism. It has a role as an EC 3.4.21.5 (thrombin) inhibitor, an anticoagulant and a prodrug. It contains a dabigatran etexilate(1+).
The molecule <smiles>C[C@]12CCC(=O)C(=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O</smiles> is a 17-oxo steroid that is androst-4-ene-3,17-dione in which the hydrogen at position 4 is replaced by a hydroxy group. Formestane was the first selective, type I steroidal aromatase inhibitor, suppressing oestrogen production from anabolic steroids or prohormones. It was formerly used in the treatment of oestrogen-receptor positive breast cancer in post-meopausal women. As it has poor oral bioavailability, it had to be administered by (fortnightly) intramuscular injection. It fell out of use with the subsequent development of cheaper, orally active aromatase inhibitors. Formestane is listed by the World Anti-Doping Agency as a substance prohibited from use by athletes. It has a role as an EC 1.14.14.14 (aromatase) inhibitor and an antineoplastic agent. It is a 3-oxo-Delta(4) steroid, a 17-oxo steroid, a hydroxy steroid and an enol. It derives from a hydride of an androstane.
The molecule <smiles>CNC(CC1=CC=C(O)C(O)=C1)C(O)=O</smiles> is A tyrosine derivative that is dopa in which one of the hydrogens of the amino group is replaced by a methyl group. Its functional parent is dopa. It is also related to or classified as hydroxyphenylalanine, tyrosine derivative, non-proteinogenic alpha-amino acid.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@](CP(=O)(O)[O-])(C([O-])=O)O)C([O-])=O</smiles> is A dicarboxylic acid anion obtained by deprotonation of the two carboxy and one of the phosphonate OH groups of (R)-2-(phosphonomethyl)malic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as dicarboxylic acid anion, organophosphonate oxoanion.
The molecule <smiles>CC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O</smiles> is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of 2,2',2''-[10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetic acid (HP-DO3A). It is a conjugate base of a H3HP-DO3A.
The molecule <smiles>O=C1c2ccccc2Cc2ccccc12</smiles> is A member of the class of anthracenes that is  9,10-dihydroanthracene carrying an oxo group at C-9. It has the role of radical scavenger. It is also related to or classified as anthracenone.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bhos#24. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC1CCC(=O)C(C(=O)OC[C@]23[C@@H]([C@@H]([C@@H]4[C@H]([C@]25[C@@]([C@H]([C@@H]([C@@H]3OC(=O)C)OC(=O)C)OC(=O)C(C(C6=C(C=NC=C6)C(=O)OC[C@@]4(O5)C)C)(C)O)(C)O)OC(=O)C)OC1=O)OC(=O)C)CC(=O)OC</smiles> is a sesquiterpene alkaloid with anti-HIV activity isolated from Tripterygium hypoglaucum. It has a role as an anti-HIV agent and a plant metabolite. It is a terpene lactone, an acetate ester, a macrocyclic lactone, a member of pyridines, a sesquiterpene alkaloid and a methyl ester.
The molecule <smiles>COC1=CC=CC=C1O</smiles> is a monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position. It has a role as an expectorant, a disinfectant, a plant metabolite and an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor. It derives from a catechol.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-])O</smiles> is an N-acylsphingosine that is sphingosine with the amino nitrogen converted into a 6-{[N-(7-nitrobenzo-2,1,3-oxadiazol-4-yl)amino]}hexananamido group. It has a role as a fluorescent probe.
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)CCCCCCC/C=C\CCCCCCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (9Z)-icos-9-enoyl-CoA(4-). Its functional parent is gadoleate. It is also related to or classified as monounsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain 3-substituted propanoyl-CoA(4-) .
The molecule <smiles>Nc1nc2n(cnc2c(=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 trianion of GTP arising from deprotonation of three of the four phosphate OH groups. It has the role of Saccharomyces cerevisiae metabolite. It is a conjugate acid of GTP(4-). It is also related to or classified as guanosine 5'-phosphate, organophosphate oxoanion.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=C(C=C3)C4=CC=CC=N4</smiles> is 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Cc1cc(O)c2C(=O)c3c(O)cc([O-])cc3C(=O)c2c1</smiles> is A phenolate anion that is the conjugate base of emodin, obtained by deprotonation of the phenolic hydroxy group at position 2; major species at pH 7.3 (according to Marvin v 6.2.0.). It has the role of antineoplastic agent. It has the role of tyrosine kinase inhibitor. It has the role of laxative. It has the role of plant metabolite. It is also related to or classified as phenolate anion.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>NNc1ccccc1</smiles> is A phenylhydrazine that is the monophenyl derivative of hydrazine. It has the role of xenobiotic. It is also related to or classified as phenylhydrazines.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#24. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC</smiles> is a phosphatidylcholine 38:6 in which the acyl groups at C-1 and C-2 are specified as palmitoyl and (4E,7E,10E,13E,16E,19E)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
The molecule <smiles>C1=CC(=C(C(=C1)O)N)C(=O)C[C@@H](C(=O)[O-])[NH3+]</smiles> is zwitterionic form of 3-hydroxy-L-kynurenine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3 It is an enantiomer of a 3-hydroxy-D-kynurenine zwitterion. It is a tautomer of a 3-hydroxy-L-kynurenine.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCC[C@H](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)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,15Z)-3-hydroxytetracosenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,15Z)-3-hydroxytetracosenoyl-CoA.
The molecule <smiles>O1C2C3[C@@]([C@H](C(OC(=O)C)C3=O)C(C)C)(CC[C@]4(C2=C([C@@H](O)CC4)C1)C)C</smiles> is [(5R,6R,9R,12S)-12-hydroxy-6,9-dimethyl-3-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-4-yl] acetate. It is also related to or classified as ketone . It is also related to or classified as carboxylic ester .
The molecule <smiles>OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> is A myo-inositol pentakisphosphate that consists of 1D-myo-inositol having the five phospho groups located at positions 1, 2, 3, 4 and 6 as well as a diphospho group at position 5. It has the role of human metabolite. Its functional parent is myo-inositol. It is a conjugate acid of 5-diphospho-1D-myo-inositol pentakisphosphate(13-). It is also related to or classified as myo-inositol pentakisphosphate.
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)CNC</smiles> is (3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[NH3+]C(CC([O-])=O)c1ccc(O)cc1</smiles> is zwitterionic form of 3-amino-3-(4-hydroxyphenyl)propanoic acid arising from migration of a proton fron the carboxy to the amino group; major species at pH 7.3. It has the role of bacterial metabolite. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C=1(C=CC=CC1)NN.Cl</smiles> is A hydrochloride resulting from the reaction of equimolar amounts of phenylhydrazine and hydrogen chloride. It is also related to or classified as hydrochloride.
The molecule <smiles>[H][C@]12CCC[C@@]3([H])c4ccccc4CN(CC1)[C@]23[H]</smiles> is galanthan. It is also related to or classified as indolizidine alkaloid, indolizine alkaloid fundamental parent.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#22-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>CSCC[C@@H](C(=O)[O-])[NH3+]</smiles> is zwitterionic form of L-methionine having a anionic carboxy group and a cationic amino group; major species at pH 7.3. It is a tautomer of a L-methionine.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCC(=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 (17Z,20Z,23Z,26Z)-dotriacontatetraenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (17Z,20Z,23Z,26Z)-dotriacontatetraenoic acid. It is a conjugate acid of a (17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-CoA(4-).
The molecule <smiles>C/C=C/C=C/C=C/C=O</smiles> is a polyunsaturated fatty aldehyde that is octanal which has 3 double bonds at positions 2, 4 and 6. The configuration of the double bonds is unknown. It is a medium-chain fatty aldehyde, a polyunsaturated fatty aldehyde and an enal.
The molecule <smiles>[H][C@@](C)(CCC[C@@H](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])CC[C@]12C</smiles> is (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA. Its functional parent is (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid. It is a conjugate acid of (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA(4-). It is also related to or classified as 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA .
The molecule <smiles>C=1C=C2C(SC3=C(N=CC=C3)N2CC(N(C)C)C)=CC1.Cl</smiles> is Isothipendyl hydrochloride. It is also related to or classified as aromatic amine, tertiary amino compound.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> is 1-[(4R,7S,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S(CC(N)C(O)=O)CCC</smiles> is S-propylcysteine. It is also related to or classified as organic sulfide . It is also related to or classified as cysteine derivative.
The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1OC(=O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O</smiles> is A thromboxane obtained by formal oxidation of the hemiacetal hydroxy function of thromboxane B2. It has the role of human metabolite. Its functional parent is thromboxane B2. It is a conjugate acid of 11-dehydro-thromboxane B2(1-). It is also related to or classified as thromboxane .
The molecule <smiles>O1[C@]23[C@@]4(N(C[C@]5([C@]([C@]4([C@]6([C@]7([C@]2(OC1)C[C@H](OC)[C@@](C6)([C@@H]7OC)[H])[H])[H])[C@@H](OC)CC5)([C@@H]3O)[H])COC)CC)[H]</smiles> is (1S,2R,3R,4S,5R,6S,8R,12S,13R,16S,19S,20R,21S)-14-Ethyl-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-ol. Its functional parent is aconitane. It is also related to or classified as diterpene alkaloid.
The molecule <smiles>O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC5=C4C=C(C(=C5)CC=C(C)C)CC=C(C)C)[H])C)(CC[C@@]6(O[C@@](C(=O)C=C26)(C(O)(C)C)[H])[H])C</smiles> is 21,22-Diprenylpaxilline. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bhos#22. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)O)[O-])/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a 3,4-dihydroxy-5-polyprenylbenzoate in which the polyprenyl chain contains 9 prenyl units; major species at pH 7.3. It is a conjugate base of a 3-nonaprenyl-4,5-dihydroxybenzoic acid.
The molecule <smiles>C1=COC=C1C(=O)O</smiles> is a furoic acid carrying the carboxy group at position 3. It has a role as a human metabolite. It is a conjugate acid of a 3-furoate.
The molecule <smiles>C1=C(C=C(C(=C1O)[O-])O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is a flavonol oxoanion that is the conjugate base of myricetin, arising from selective deprotonation of the 3-hydroxy group; major species at pH 7.3. It is a conjugate base of a myricetin.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosyloxyisoflavone that is  daidzein attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is used in the treatment of alcohol dependency (antidipsotropic). It has the role of plant metabolite. Its functional parent is daidzein. It is also related to or classified as 7-hydroxyisoflavones 7-O-beta-D-glucoside . It is also related to or classified as hydroxyisoflavone, monosaccharide derivative.
The molecule <smiles>CC(CC(N)C(O)=O)C(O)=O</smiles> is A glutamic acid derivative that is glutamic acid substituted by a methyl group at position 4. It is also related to or classified as glutamic acid derivative, amino dicarboxylic acid.
The molecule <smiles>[I-].CCN(CC)c1ccc(cc1)\C=C\c1cc[n+](C)cc1</smiles> is an organic iodide salt consisting of pyridinium iodide having a methyl substituent at the 1-position and a 4-diethylaminostyryl substituent at the 4-position. It has the role of fluorochrome. It is also related to or classified as pyridinium salt, organic iodide salt.
The molecule <smiles>CC(C)(CO)[C@@H](O)C(O)=O</smiles> is (R)-pantoic acid. It is a conjugate acid of (R)-pantoate. It is also related to or classified as pantoic acid .
The molecule <smiles>C1[C@@H]([C@@H]([C@H](OC1=O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-])O</smiles> is A thromboxane anion that is the conjugate base of 11-dehydro-thromboxane B2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as thromboxane anion.
The molecule <smiles>[H]C(=O)N1C(CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12</smiles> is A formyltetrahydrofolic acid in which the formyl group is located at position 5. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of 5-formyltetrahydrofolate(2-). It is also related to or classified as formyltetrahydrofolic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(O)=O</smiles> is A C19 straight-chain fatty acid of plant or bacterial origin. An intermediate in the biodegradation of n-icosane, it has been shown to inhibit cancer growth. It has the role of fungal metabolite. It is a conjugate acid of nonadecanoate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as straight-chain saturated fatty acid.
The molecule <smiles>NC(=N)NCCCC(=O)C([O-])=O</smiles> is 5-guanidino-2-oxopentanoate. Its functional parent is valerate. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>N#Cc1ccccn1</smiles> is A cyanopyridine carrying the cyano group at position 2. It is also related to or classified as cyanopyridine.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#22. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCOC(=O)C#C</smiles> is the ethyl ester of prop-2-ynoic acid. It is a ynoate ester, a terminal acetylenic compound and an ethyl ester.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O</smiles> is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 4 and 6 have each been converted into the corresponding alpha-D-glucopyranosyl derivative. It derives from an isomaltose and a maltose.
The molecule <smiles>CC1=CC[C@@]2(CC[C@H]([C@H]2CC1)/C(=C\\CC=C(C)C)/C)C</smiles> is a bicyclic diterpene that is 1,2,3,3a,4,5,8,8a-octahydroazulene carrying two methyl substituents at positions 6 and 8a as well as a 6-methylhepta-2,5-dien-2-yl at position 3. The relative stereochemistry has been assigned tentatively. It has a role as a plant metabolite. It is a diterpene, a carbobicyclic compound and a polycyclic olefin.
The molecule <smiles>CCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)COC(C)=O</smiles> is Difluprednate.  It is also related to or classified as butyrate ester . It is also related to or classified as corticosteroid hormone.
The molecule <smiles>C1[NH+]2[C@](CCC1)([H])C(CC2)=O</smiles> is (8aS)-octahydroindolizin-1-one(1+). It is a conjugate acid of 1-Indolizidinone. It is also related to or classified as indolizidine alkaloid.
The molecule <smiles>NC(=N)NC(=O)c1nc(Cl)c(N)nc1N</smiles> is A member of the class of pyrazines resulting from the formal monoacylation of guanidine with the carboxy group of 3,5-diamino-6-chloropyrazine-2-carboxylic acid. It has the role of diuretic. It has the role of sodium channel blocker.   It is also related to or classified as organochlorine compound . It is also related to or classified as guanidines, aromatic amine, pyrazines.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#20-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H](C(=O)[O-])OS(=O)(=O)[O-]</smiles> is dianion of (R)-2-O-sulfolactic acid arising from deprotonation of carboxylic acid and sulfate functions. It is a monocarboxylic acid anion and an organosulfate oxoanion. It is a conjugate base of a (R)-2-O-sulfolactic acid.
The molecule <smiles>CCC(C)CC(C)C</smiles> is an alkane that is hexane carrying a methyl group at positions 2 and 4. It has a role as a human metabolite. It is an alkane and a volatile organic compound. It derives from a hydride of a hexane.
The molecule <smiles>C1CCC(C1)(C(C2=CC=CC=C2)C(=O)O)O</smiles> is (1-hydroxycyclopentyl)acetic acid in which one of the hydrogens alpha to the carboxylic acid group is substituted by a phenyl group. It is a tertiary alcohol and a monocarboxylic acid.
The molecule <smiles>[C@@]12([C@]([C@@]3([C@@]([C@@H](C1)OC(=O)C)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])(C)[C@H](CC(OC2(C)C)=O)OC(C)=O)[H]</smiles> is (1S)-1,7-diacetoxy-luvungin A. It is also related to or classified as epoxide . It is also related to or classified as acetate ester . It is also related to or classified as organic heterohexacyclic compound.