anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N2CCC[C@H]2C(=O)N)NC(=O)/C=N/OCCO[C@@H]3[C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O is a glycopeptide consisting of the Ara6 epitope attached to a Thr-Thr-Tyr-Val-Val-Asn-Pro-NH2 heptapeptide via a [(2-hydroxyethoxy)imino]acetyl linker. It contains a beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)]-alpha-D-Araf-(1->5)-alpha-D-Araf-yl group.
The molecule CC(C)CC/C=C(\\C)/[C@@H]1[C@H](CCC(=O)[C@H]1OC)C(=O)C(F)(F)F is an alicyclic ketone that is cyclohexanone in which the pro-S hydrogens at positions 2, 3, and 4 are substituted by methoxy, (2E)-6-methylhept-2-en-2-yl, and trifluoroacetyl groups, respectively. It has a role as an angiogenesis inhibitor. It is an organofluorine compound and an alicyclic ketone. It derives from a fumagalone.
The molecule C[C@H](N)C(=O)c1nnc(o1)C(C)(C)C C[C@H](N)C(=O)c1nnc(o1)C(C)(C)C is 2-L-alanyl-5-tert-butyl-1,3,4-oxadiazole. Its functional parent is L-alanine . It is also related to or classified as 1,3,4-oxadiazoles .
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)[O-])O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)O)O is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of myricetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside]. The major species at pH 7.3. It is a conjugate base of a myricetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside].
The molecule CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)N5CCN(CC5)C CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)N5CCN(CC5)C is 4-[3-[(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6-[(4-methyl-1-piperazinyl)-oxomethyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .
The molecule C=1C=CC=C2C1C(=C3CCCCC3=[NH+]2)N C=1C=CC=C2C1C(=C3CCCCC3=[NH+]2)N is tacrine(1+). It is a conjugate acid of tacrine . It is also related to or classified as iminium ion .
The molecule COC1=CC=CC=C1NC(=O)N2CCCCN3[C@@H](C2)[C@@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N COC1=CC=CC=C1NC(=O)N2CCCCN3[C@@H](C2)[C@@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N is (8R,9S,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CCOCC3 C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CCOCC3 is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1=CC=C(C=C1)/C(=C\\CN2CCCC2)/C3=CC=CC=N3.Cl is a hydrochloride resulting from the formal reaction of equimolar amounts of triprolidine and hydrogen chloride. Its monohydrate is used for the symptomatic relief of uticaria, rhinitis, and various pruritic skin disorders. It has a role as a H1-receptor antagonist. It contains a triprolidine(1+).
The molecule C=C(C[C@@H](C(=O)[O-])[NH3+])Cl is an L-alpha-amino acid zwitterion obtained from L-2-amino-4-chloropent-4-enoic acid by transfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a L-2-amino-4-chloropent-4-enoic acid.
The molecule CC(=CCC/C(=C(\\C)/COP(=O)([O-])OP(=O)([O-])[O-])/C)C is an organophosphate oxoanion resulting from deprotonation of the three diphosphate OH groups of (E)-2-methylgeranyl diphosphate. It is a conjugate base of an (E)-2-methylgeranyl diphosphate.
The molecule C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O is a stilbenol that is stilbene in which the phenyl groups are substituted at positions 3, 5, and 4' by hydroxy groups. It has a role as a phytoalexin, an antioxidant and a glioma-associated oncogene inhibitor. It is a stilbenol, a polyphenol and a member of resorcinols.
The molecule CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=NC=CN=C3)C)OC)C CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=NC=CN=C3)C)OC)C is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[N@+]1(CCC[C@H]1C2=CN=CC=C2)[O-] is an (S)-nicotine N(1')-oxide in which the N(1')-methyl group is on the same side of the pyrrolidine ring as the pyridine substituent. The major species at pH 7.3.
The molecule C12=C(OC(=C(C1=O)O)C=3C=C(C(=CC3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C=C(C=C2O)[O-] C12=C(OC(=C(C1=O)O)C=3C=C(C(=CC3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C=C(C=C2O)[O-] is A flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of the flavone moiety of quercetin. The major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .
The molecule CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@]34CO4)O2)O)C)COC(=O)C is a trichothecene mycotoxin that is deoxynivalenol acetylated on the oxygen at C-15. A skin and eye irritant, along with its 3-acetyl regioisomer and its parent deoxynivalenol it is considered among the most commonly and widely distributed cereal contaminants. It has a role as an epitope and a mycotoxin. It derives from a deoxynivalenol.
The molecule N1C(=CC2=C1C=CC=C2OCC(C[NH2+]C(C)(C)C)O)C#N N1C(=CC2=C1C=CC=C2OCC(C[NH2+]C(C)(C)C)O)C#N is cyanopindolol(1+). It is also related to or classified as nitrile  . It is also related to or classified as indoles , ammonium ion derivative .
The molecule C(=N)(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)N[C@H](C(N[C@H](C(O)=O)CCCNC(=N)N)=O)CC=4C=CC=CC4)CCC3)CO)=O)CC=5C=CC=CC5)=O)C[C@H](C2)O)=O)CCC1)N)N C(=N)(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)N[C@H](C(N[C@H](C(O)=O)CCCNC(=N)N)=O)CC=4C=CC=CC4)CCC3)CO)=O)CC=5C=CC=CC5)=O)C[C@H](C2)O)=O)CCC1)N)N is an oligopeptide that is an analogue of bradykinin in which the third amino acid, proline, is replaced with hydroxyproline. It has the role of bradykinin receptor agonist . It has the role of human urinary metabolite . Its functional parent is bradykinin . It is also related to or classified as oligopeptide  . It is also related to or classified as peptide hormone .
The molecule C(C[C@H](C(=O)[O-])[NH3+])C[C@@H](C(=O)[O-])[NH3+] is dizwitterionic form of meso-2,6-diaminopimelic acid arising from migration of protons from both carboxy groups to the amino groups; major species at pH 7.3. It has a role as a human metabolite and an Escherichia coli metabolite. It is a conjugate acid of a meso-2,6-diaminopimelate(2-). It is a tautomer of a meso-2,6-diaminopimelic acid.
The molecule C1[C@H](OC2=C(C1=O)C(=CC(=C2[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)O is a glycosyloxyflavone and a flavone C-glycoside that is (S)-naringenin substituted by a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage and a alpha-L-arabinopyranosyl residue at position 8. It has been isolated from the roots and leaves of Petrorhagia velutina. It has a role as a plant metabolite. It is a glycosyloxyflavone, a flavone C-glycoside, a dihydroxyflavone and a (2S)-flavan-4-one. It derives from a (S)-naringenin.
The molecule CC1=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)[C@H](C1)O)OC(=O)C)C)O is a taxane diterpenoid that is taxa-4(20),11-diene in which the 5alpha hydrogen has been replaced by an acetoxy group and the 10beta and 14beta hydrogens by hydroxy groups.
The molecule CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)C3=CN=CC=C3)C)OC)C CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)C3=CN=CC=C3)C)OC)C is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(3-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H](C(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O is a dicarboxylic acid resulting from the hydrolysis of the ethyl ester group of quinapril to give the corresponding dicarboxylic acid. The active angiotensin-converting enzyme inhibitor (ACE inhibitor) of the prodrug quinapril. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, an antihypertensive agent and a vasodilator agent. It is a dicarboxylic acid, a member of isoquinolines and a tertiary carboxamide.
The molecule COCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4CCCC4 COCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4CCCC4 is (8R,9S,10R)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule O(S(O)(=O)=O)[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NS(O)(=O)=O)[C@H](O[C@@H]2COS(O)(=O)=O)O[C@H]3[C@H](O)[C@@H](OS(O)(=O)=O)C(O[C@H]3C(O)=O)O)O[C@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4NS(O)(=O)=O)CO)[C@@H]1O)C(O)=O O(S(O)(=O)=O)[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NS(O)(=O)=O)[C@H](O[C@@H]2COS(O)(=O)=O)O[C@H]3[C@H](O)[C@@H](OS(O)(=O)=O)C(O[C@H]3C(O)=O)O)O[C@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4NS(O)(=O)=O)CO)[C@@H]1O)C(O)=O is an oligosaccharide sulfate consisting of 2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 6-O-sulfo-2-sulfoamino-alpha-D-glucopyranosyl and 2-O-sulfo-L-idopyranuronic acid residues joined in sequence by (1->4) glycosidic bonds. It is also related to or classified as sulfamic acids , oligosaccharide sulfate .
The molecule CCN1CCCC2=CC3=C(C=C21)OC4=CC5=[N+](CCCC5=CC4=C3C6=C(C=C(C=C6)C(=O)O)C(=O)O)CC is the meta-isomer of ATTO 565 cation. It has a role as a fluorochrome. It is a dicarboxylic acid, a xanthene dye and an organic heteropentacyclic compound.
The molecule C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3 C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3 is N-[(4S,7R,8R)-5-(2-cyclopropyl-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]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(=O)C1=CC(=C(C=C1)O)OC is an aromatic ketone that is 1-phenylethanone substituted by a hydroxy group at position 4 and a methoxy group at position 3. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, an antirheumatic drug, a peripheral nervous system drug, an EC 1.6.3.1. [NAD(P)H oxidase (H2O2-forming)] inhibitor and a plant metabolite. It is a member of acetophenones, a methyl ketone and an aromatic ketone.
The molecule C1=CC(=CC=C1CC2=CC=C(C=C2)Cl)Cl is a chlorophenylmethane that is methane in which two of the hydrogens have been replaced by p-chlorophenyl groups. It is a member of monochlorobenzenes and a chlorophenylmethane. It derives from a hydride of a diphenylmethane.
The molecule C=1(C(=CC(=CC1O)CCC(CC)O)O)[C@H]2[C@](CCC(=C2)C)([H])C(C)=C C=1(C(=CC(=CC1O)CCC(CC)O)O)[C@H]2[C@](CCC(=C2)C)([H])C(C)=C is A hydroxy-cannabidiol that is cannabidiol in which one of the two hydrogens at position 3 of the pentyl chain has been replaced by a hydroxy group. It is a metabolite of cannabidiol by human liver microsomes. It has the role of human xenobiotic metabolite .   It is also related to or classified as secondary alcohol  . It is also related to or classified as hydroxy-cannabidiol , resorcinols , olefinic compound .
The molecule C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)N=N2)[C@@H](C)CO C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)N=N2)[C@@H](C)CO is (8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C)N=N2)[C@@H](C)CO C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C)N=N2)[C@@H](C)CO is (8S,9S)-9-[(dimethylamino)methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC/C=C/C(=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 is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA(4-).
The molecule CC(C[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)[NH2+]C)C=O is a cationic ergot alkaloid that is the conjugate acid of dihydrochanoclavine-I aldehyde, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an ergot alkaloid, an organic cation and an ammonium ion derivative. It is a conjugate acid of a dihydrochanoclavine-I aldehyde.
The molecule C1=CC(=CC(=C1)[O-])C(=O)O is a monohydroxybenzoate that is the conjugate base of 3-hydroxybenzoic acid. It has a role as a bacterial metabolite and a plant metabolite. It derives from a benzoate. It is a conjugate base of a 3-hydroxybenzoic acid.
The molecule C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CNC)[C@@H](C)CO C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CNC)[C@@H](C)CO is N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CC(C)C(C(=O)O)N is a branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isopropyl group. It has a role as a plant metabolite and a Daphnia magna metabolite. It is a branched-chain amino acid and an alpha-amino acid. It contains an isopropyl group. It is a conjugate base of a valinium. It is a conjugate acid of a valinate.
The molecule C1=CC=C(C=C1)O[C@@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O is a ribose derivative that is the 5-phospho derivative of phenyl alpha-D-ribofuranoside. It is a ribose monophosphate, a pentoside and a ribose derivative. It derives from an alpha-D-ribose.
The molecule C1CC2=CC=CC=C2N(C3=C1C=CC(=C3)NC(=O)CCN4CCOCC4)C(=O)CN5CCOCC5 C1CC2=CC=CC=C2N(C3=C1C=CC(=C3)NC(=O)CCN4CCOCC4)C(=O)CN5CCOCC5 is 3-(4-morpholinyl)-N-[11-[2-(4-morpholinyl)-1-oxoethyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]propanamide.  It is also related to or classified as dibenzoazepine  . It is also related to or classified as morpholines .
The molecule C1=CC=C2C(=C1)C(=C[NH+]2)CC(C(=O)O)N is an alpha-amino-acid radical cation. It derives from a tryptophan. It is a conjugate acid of a tryptophanyl radical.
The molecule CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)([O-])OCC(COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)O)O is a 2-monolysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of 1,1'-dilinoleoyl-2-oleoyl monolysocardiolipin; major species at pH 7.3. It is a conjugate base of a 1,1'-dilinoleoyl-2-oleoyl monolysocardiolipin.
The molecule C([C@H]([C@H]([C@@H]([C@H]([13CH2]O)O)O)O)O)O is a glucitol that is D-glucitol in which the carbon at position 1 is the (13)C isotope. It is a glucitol and a (13)C-modified compound.
The molecule COC1=CC(=CC(=C1OC)O)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O is a glycosyloxyisoflavone that is irigenin substituted by a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a hydroxyisoflavone, a monosaccharide derivative, a member of 4'-methoxyisoflavones and a 7-hydroxyisoflavones 7-O-beta-D-glucoside. It derives from an irigenin.
The molecule [Cl-].CC(CCc1ccc(O)cc1)[NH2+]CCc1ccc(O)c(O)c1 [Cl-].CC(CCc1ccc(O)cc1)[NH2+]CCc1ccc(O)c(O)c1 is the hydrochloride salt of dobutamine.  A beta1-adrenergic receptor agonist that has cardiac stimulant action without evoking vasoconstriction or tachycardia, it is used to increase the contractility of the heart in the management of acute heart failure. It has the role of beta-adrenergic agonist . It has the role of sympathomimetic agent . It has the role of cardiotonic drug . It is also related to or classified as hydrochloride .
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=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 is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), an (11Z)-Delta(11)-fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoyl-CoA.
The molecule [O-]C(=O)Cc1ccc([O-])c(c1)[N+]([O-])=O [O-]C(=O)Cc1ccc([O-])c(c1)[N+]([O-])=O is the dianion obtained by deprotonation of the phenol and carboxy functions of  (4-hydroxy-3-nitrophenyl)acetic acid. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as phenolate anion .
The molecule C[C@H]([C@H]1C(=O)N[C@H](C2=NC(=CO2)C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C(=O)N1)C(C)C)C(C)C)C(C)C)O is a homodetic cyclic peptide that consists of L-valine and L-threonine as the amino acid residues. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide, a macrocycle, a member of 1,3-thiazoles, an organic heterotricyclic compound, a member of 1,3-oxazoles and a secondary carboxamide.
The molecule Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1S([O-])(=O)=O Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1S([O-])(=O)=O is an organosulfonate oxoanion that is the conjugate base of 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid, obtained by deprotonation of the sulfo group. It is also related to or classified as organosulfonate oxoanion  .
The molecule C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O is a quercetin O-glucoside that is quercetin with a beta-D-glucosyl residue attached at position 3. Isolated from Lepisorus contortus, it exhibits antineoplastic activityand has been found to decrease the rate of polymerization and sickling of red blood cells It has a role as an antineoplastic agent, a plant metabolite, a bone density conservation agent, an osteogenesis regulator, an antioxidant, a histamine antagonist and an antipruritic drug. It is a quercetin O-glucoside, a tetrahydroxyflavone, a beta-D-glucoside and a monosaccharide derivative. It derives from a beta-D-glucose. It is a conjugate acid of a quercetin 3-O-beta-D-glucopyranoside(1-).
The molecule [O-]C(=O)c1ccccc1C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34 [O-]C(=O)c1ccccc1C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34 is rhodamine 101. It has the role of fluorochrome . It is also related to or classified as iminium betaine , organic heteroheptacyclic compound .
The molecule O=[13C]([13C]([13C]([H])([H])[H])([2H])[2H])[13C](O)=O O=[13C]([13C]([13C]([H])([H])[H])([2H])[2H])[13C](O)=O is 2-oxobutyric acid-(13)C4,3,3-d2. It is also related to or classified as (13)C-modified compound , deuterated compound .
The molecule CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C=C/C4=CC5=C(C=C4)OCO5)O is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of (E,E)-piperonyl-CoA; major species at pH 7.3. It is an acyl-CoA(4-) and a member of benzodioxoles. It is a conjugate base of an (E,E)-piperonyl-CoA.
The molecule CCCCCCCCCCCC(=O)OCCCCCC(C)C is a dodecanoate ester resulting from the formal condensation of the carboxy group of dodecanoic acid with the hydroxy group of 6-methylheptan-1-ol. It derives from a 6-methylheptan-1-ol.
The molecule CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)(C)O)C)C)C)CC(C)(C)O)C)C(C)C)CC(C)C)C)C is a cyclosporin A derivative that is cyclosporin A in which residues 6 and 9 (both N-methylleucine) have undergone oxidation so a to introduce a hydroxy group at position 4 (the carbon bearing the two methyl groups) in each case. It has a role as a drug metabolite. It is a cyclosporin A derivative and a tertiary alcohol. It derives from a cyclosporin A metabolite M1.
The molecule CC/C=C\\C[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)[O-])O)O is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin E3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin E3.
The molecule CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(CNc1ccccc1)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(CNc1ccccc1)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC is A  carboxylic ester that is a modified acyl glycerol with linolenyl and linoleyl entities at C-1 and C-2, respectively; and an anilino moiety at C-3. Its functional parent is linoleic acid . Its functional parent is alpha-linolenic acid . Its functional parent is PAP . It is also related to or classified as carboxylic ester  .
The molecule Oc1ccc(CC([O-])=O)cc1[N+]([O-])=O Oc1ccc(CC([O-])=O)cc1[N+]([O-])=O is A monocarboxylic acid anion that is the conjugate base of (4-hydroxy-3-nitrophenyl)acetic acid, obtained by deprotonation of the carboxy group. It is a conjugate acid of (3-nitro-4-oxidophenyl)acetate . It is also related to or classified as monocarboxylic acid anion  .
The molecule C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)NC5=CC=CC=C5 C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)NC5=CC=CC=C5 is (6S,7R,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-phenyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CO[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]1O CO[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]1O is methyl 6-O-acetyl-beta-D-galactoside. It is also related to or classified as 6-O-acetyl-beta-D-galactoside  . It is also related to or classified as monosaccharide derivative .
The molecule CC(C)CCCCCCCCCCCCC(=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 is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of isopalmitic acid It is a methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of an isopalmitoyl-CoA(4-).