mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=C(C(=C(O1)C)[O-])O</smiles> is an organic anion that is the conjugate base of 4-hydroxy-2,5-dimethyl-3-furanone, obtained by deprotonation of the hydroxy group with concomitant keto/enol-type tautomerisation. It is thought to be a major microspecies at pH 7.3. It is a conjugate base of a 4-hydroxy-2,5-dimethylfuran-3-one.
The molecule <smiles>COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)O</smiles> is a 4'-methoxyisoflavone that is isoflavone substituted by methoxy groups at positions 6 and 4' and a hydroxy group at position 7. It has a role as a plant metabolite. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It derives from an isoflavone.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C</smiles> is 2-methoxy-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-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>C1=CC=C(C(=C1)C(=O)[O-])I</smiles> is an iodobenzoate with a single iodo substituent placed at the 2-position. It is an iodobenzoate and a 2-halobenzoate. It is a conjugate base of a 2-iodobenzoic acid.
The molecule <smiles>COc1cc2c(c(OC)c1OC)-c1c(cc3OCOc3c1OC)[C@@H](OC(C)=O)[C@@H](C)[C@H](C)C2=O</smiles> is A lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as lignan .    It is also related to or classified as acetate ester . It is also related to or classified as aromatic ether, oxacycle, organic heterotetracyclic compound.
The molecule <smiles>O=C(O)CN1C(=CC=C1CO)COC</smiles> is 2-[2-formyl-5-(methoxymethyl)-1H-pyrrol-1-yl]acetic acid. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(O)C1=C2C=C3C(C)=C(C)C4=[N+]3[Mg--]35N6C(=C4)C(C)=C4C(=O)CC(=C64)C4=[N+]3C([C@@H](C)[C@@H]4CCC(=O)OC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C(N25)=C1C</smiles> is A chlorophyll of photosynthetic bacteria, for example green sulfur bacteria. It is also related to or classified as bacteriochlorophyll .
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)[O-])O)O</smiles> is a monocarboxylic acid anion resulting from deprotonation of the carboxy group of N-acetyl-beta-neuraminic acid. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a N-acetyl-beta-neuraminic acid.
The molecule <smiles>C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@H]4[C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)O</smiles> is a steroid lactone that has been used in the treatment of preeclampsia. A synthetic bufadienolide it is an antagonist of marinobufagenin (MBG) and differs from it by replacement of its 5beta-OH and 13beta-Me groups by hydrogen. It is a steroid lactone and an epoxy steroid. It derives from a bufanolide.
The molecule <smiles>C=C(C(=O)O)OP(=O)(C(=O)O)O</smiles> is an organic phosphonate having O-1-carboxyvinyl and C-carboxy substituents. It is an organic phosphonate and a phosphonic ester. It is a conjugate acid of a 1-carboxylatovinyl carboxylatophosphonate(3-).
The molecule <smiles>[I-].[I-].[I-].[I-].[H]C(=CC([H])=C1Oc2ccccc2N1C)c1cc[n+](CCC(CCCC(CC[n+]2ccc(C([H])=CC([H])=C3Oc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12</smiles> is YoYo-3. It has the role of fluorochrome. It is also related to or classified as cyanine dye, organic iodide salt.
The molecule <smiles>OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O</smiles> is the L-enantiomer of gulonate. It has the role of mammalian metabolite. It has the role of human metabolite. It is also related to or classified as gulonate.
The molecule <smiles>CN1C(=NN(C1=O)C(=O)[N-]S(=O)(=O)C2=CC=CC=C2OC(F)(F)F)OC.[Na+]</smiles> is an organic sodium salt resulting from the formal reaction of the sulfonamide amino group of flucarbazone with 1 mol eq. of sodium hydride. An acetolactate synthase inhibitor, it is used as a herbicide to control grass weeds in cereal crops. Not approved for use within the European Union. It has a role as an EC 2.2.1.6 (acetolactate synthase) inhibitor, a herbicide and an agrochemical. It contains a flucarbazone(1-).
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CCC(=C)[C@@H](C)[C@]21[H]</smiles> is taraxasterol acetate. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>Nc1nc2n(cc(CN[C@H]3C=C[C@H](O)[C@@H]3O)c2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A nucleoside found in tRNA that has an additional cyclopentenyl ring added via an NH group to the methyl group of 7-methyl-7-deazaguanosine. The cyclopentenyl ring may carry other substituents. It is also related to or classified as 7-deazaguanine ribonucleoside.
The molecule <smiles>C1=CC=C(C=C1)[C@@H]([C@@H](C(=O)[O-])[NH3+])O</smiles> is zwitterionic form of L-threo-3-phenylserine arising from transfer of a proton from the carboxy to the alpha-amino group; major species at pH 7.3. It is a tautomer of a L-threo-3-phenylserine.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC/C=C\\CC(C(/C=C/C=CC=CC=CC(CCCCCC(=O)[O-])O)O)O</smiles> is a docosanoid anion that is the conjugate base of 7,16,17-trihydroxy-(14E,19Z)-docosa-8,10,12,14,19-pentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 7,16,17-trihydroxy-(14E,19Z)-docosa-8,10,12,14,19-pentaenoic acid.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#27. It derives from an oscr#27. It is a conjugate acid of an oscr#27-CoA(4-).
The molecule <smiles>Oc1ccc(cc1)\N=N\c1ccccc1C(O)=O</smiles> is an azo compound that is azobenzene in which one phenyl group is substituted at position 4 by a hydroxy group, while the other phenyl group is substituted at position 2 by a carboxy group. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry. It has the role of MALDI matrix material. Its functional parent is azobenzene.  It is also related to or classified as phenols . It is also related to or classified as monocarboxylic acid, monoazo compound.
The molecule <smiles>OC(=O)Cc1ccc(O)c(O)c1</smiles> is A dihydroxyphenylacetic acid having the two hydroxy substituents located at the 3- and 4-positions. It is a metabolite of dopamine. It has the role of human metabolite. Its functional parent is phenylacetic acid. It is a conjugate acid of (3,4-dihydroxyphenyl)acetate. It is also related to or classified as catechols . It is also related to or classified as dihydroxyphenylacetic acid.
The molecule <smiles>OC(=O)C(\C#N)=C\c1ccc(O)cc1</smiles> is A monohydroxycinnamic acid that is 4-hydroxycinnamic acid in which the hydrogen alpha- to the carboxy group is replaced by a cyano group. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry for the analysis of peptides and oligonucleotides. It has the role of MALDI matrix material. It is also related to or classified as nitrile .  It is also related to or classified as phenols . It is also related to or classified as monohydroxycinnamic acid.
The molecule <smiles>[Cl-].CCN1CC(CC[NH+]2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1</smiles> is the hydrochloride salt of doxapram. A central and respiratory stimulant with a brief duration of action, both doxapram hydrochloride and its hydrate are used as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. It has the role of central nervous system stimulant. It is also related to or classified as hydrochloride.
The molecule <smiles>O1C23[C@@]4(O)[C@@]([C@@]5([C@@](CC4)(CC6=C5NC7=C6C(=C(C=C7)CC=C(C)C)CC=C(C)C)[H])C)(CCC3O[C@]8(C(OC(OC8(C)C)C=C(C)C)C12)[H])C</smiles> is 20,21-Diprenylterpendole C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)C</smiles> is an acyclic carotene having the structure of psi,psi-carotene shortened by the formal removal of a prenyl group from each end of the molecule. It is also related to or classified as acyclic carotene.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(CNCC(O)=O)c(=O)[nH]c1=O</smiles> is A derivative of uridine, bearing an additional carboxymethylaminomethyl substituent at position 5 on the uracil ring. It is also related to or classified as glycine derivative, uridines.
The molecule <smiles>OC(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CC)O)=O</smiles> is A hydroxydocosahexaenoic acid that consists of 4Z,7Z,10Z,13Z,15E,19Z-docosahexaenoic acid bearing an additional 17-hydroxy substituent. It has the role of human xenobiotic metabolite. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of (4Z,7Z,10Z,13Z,15E,19Z)-17-hydroxydocosahexaenoate. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as hydroxydocosahexaenoic acid.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(CNCC(O)=O)c(=O)[nH]c1=S</smiles> is A thiouridine that is 2-thiouridine bearing an additional carboxymethylaminomethyl substituent at position 5 on the thiouracil ring. It has the role of Mycoplasma genitalium metabolite. It is also related to or classified as glycine derivative, thiouridine.
The molecule <smiles>O([C@@H]1[C@@H](N)C[C@@H](N)[C@H](O)[C@H]1O)[C@H]2O[C@@H]([C@@H](O)C[C@H]2N)CO</smiles> is Lividamine. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>O=[I]=O</smiles> is iodine dioxide. It is also related to or classified as inorganic radical, iodine oxide.
The molecule <smiles>CCCCC\C=C/CC(O)C(O)C\C=C/C\C=C/CCCC(O)=O</smiles> is A DHET obtained by formal dihydroxylation across the 11,12-double bond of arachidonic acid. It has the role of mouse metabolite. It is a conjugate acid of (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoate. It is also related to or classified as DHET.
The molecule <smiles>NCCCNCCCCNC(N)=N</smiles> is A guanidine that consists of agmatine having a 3-aminopropyl group attached to the N-1 position. Its functional parent is agmatine. It is also related to or classified as guanidines.
The molecule <smiles>C(CCCCCCCCC#CC#CCCCCC)(=O)O</smiles> is an octadecadiynoic acid having its triple bonds at positions 10 and 12. It is also related to or classified as octadecadiynoic acid.
The molecule <smiles>CCCCCC(O)C(O)C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is A DHET obtained by formal dihydroxylation across the 14,15-double bond of arachidonic acid. It has the role of mouse metabolite. It is a conjugate acid of (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoate. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as diol . It is also related to or classified as DHET.
The molecule <smiles>OP(O)([SeH])=O</smiles> is A phosphoric acid derivative in which one of the OH groups of phosphoric acid is replaced by SeH. It is also related to or classified as phosphoric acid derivative.
The molecule <smiles>O1[C@](C(O)[C@@H](O)[C@H](O)C1CO)(C2=C(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)COC(=O)/C=C/C4=CC(O)=C(O)C=C4)C=C5OC(=CC(=O)C5=C2O)C6=CC=C(O)C=C6)[H]</smiles> is Isovitexin 7-O-(6'''-caffeoyl)-beta-D-glucopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C</smiles> is A tetracyclic triterpenoid that is lanosta-8,24-diene substituted by a beta-hydroxy group at the 3beta position. It is the compound from which all steroids are derived. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of bacterial metabolite. It has the role of human metabolite. It is also related to or classified as 14alpha-methyl steroid .  It is also related to or classified as 3beta-sterol . It is also related to or classified as tetracyclic triterpenoid.
The molecule <smiles>COC(=O)N[C@@H](C(Cc1c(C)nc2n(C)c3n(cnc3c(=O)n12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)OO)C(=O)OC</smiles> is A nucleoside analogue obtained by formal hydroperoxidation at the beta-position on the side chain of wybutosine. Its functional parent is guanosine.  It is also related to or classified as methyl ester . It is also related to or classified as peroxol . It is also related to or classified as carbamate ester, nucleoside analogue.
The molecule <smiles>ClC1=C2C=3[C@]4(O)[C@@](C(O[C@]5([C@]6([C@@]([C@@]7([C@](O)([C@@]89O[C@@]8([C@@H](O)[C@H](O[C@]9(CC7)[H])C(C)=C)[H])CC6)C)(C=%10NC(C3C5%10)=C1)C)[H])[H])(C)C)(C[C@@]4(C(C2)=C)[H])[H]</smiles> is Penitrem A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoyl and (8Z,11Z,14Z-eicosatrienoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an all-cis-icosa-8,11,14-trienoic acid.
The molecule <smiles>NC(=N)NCCCCNc1nc(=N)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is cytidine in which the 2-keto group on the cytosine ring is substituted by the amino group of agmatine. Its functional parent is agmatine. It is also related to or classified as cytidines.
The molecule <smiles>[C@]12([C@@]3([C@H]4[NH+](CC3)C\C(\[C@@]([C@@]1([H])C=O)(C4)[H])=C\C)C5=CC=CC=C5N2)[H]</smiles> is major microspecies at pH 7.3. It is also related to or classified as aldehyde . It is also related to or classified as ammonium ion derivative, organic heteropentacyclic compound, monoterpenoid indole alkaloid.
The molecule <smiles>CC(C)=CCCC(=C)CC(C)=O</smiles> is an olefinic compound that is 8-methylnon-7-en-2-one substituted by a methylidene group at position 4. It has the role of flavouring agent. It is also related to or classified as methyl ketone, olefinic compound.
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(CC(CC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A 3-hydroxy fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxypentanoyl-CoA; major species at pH 7.3.  It is also related to or classified as 3-hydroxy fatty acyl-CoA(4-) . It is also related to or classified as short-chain fatty acyl-CoA.
The molecule <smiles>N[C@@H](CCCCNc1nc(=N)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(O)=O</smiles> is cytidine in which the 2-keto group on the cytosine ring is substituted by an epsilon-Llysyl residue. It is also related to or classified as cytidines, L-lysine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>[H]OS(=O)(=O)O[O]</smiles> is (dioxido)hydroxidodioxidosulfur(.). Its functional parent is peroxysulfuric acid. It is also related to or classified as sulfur oxoacid, inorganic radical.
The molecule <smiles>O1C23C4(C(CC1(O)CC4)CC=C2C56OCCN(CC5(CC3O)C(=CC6)C(O)C)C)C</smiles> is Batrachotoxinin A.  It is also related to or classified as gitoxigenin . It is also related to or classified as organonitrogen heterocyclic compound.
The molecule <smiles>O[P][O-]</smiles> is hydroxidooxidophosphate(.1-). It is also related to or classified as phosphorus oxoanion, inorganic radical anion, monovalent inorganic anion.
The molecule <smiles>CCCCC\C=C/C\C=C/CC(O)C(O)C\C=C/CCCC(O)=O</smiles> is A DHET obtained by formal dihydroxylation across the 8,9-double bond of arachidonic acid. It has the role of mouse metabolite. It is a conjugate acid of (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoate. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as diol . It is also related to or classified as DHET.
The molecule <smiles>NC(=[NH2+])NCCCCNc1[nH+]c(=N)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A guanidinium ion obtained by protonation of the guanidino group and cytidine ring of agmatidine. Nucleotide used in tRNA Ile2 at position 34 in Archaea. Ensures the tRNA only charges Ile and not Met. It is also related to or classified as guanidinium ion .
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2</smiles> is gitoxigenin. It is also related to or classified as 16beta-hydroxy steroid . It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 14beta-hydroxy steroid.
The molecule <smiles>[H][C@@]12C[C@]3([H])N([C@H]4C[C@@]5([C@H](OC(C)=O)C14)c1ccccc1N=C35)[C@H](O)\C2=C\C</smiles> is an indole alkaloid that is vinorine bearing a hydroxy substituent at position 21. Its functional parent is vinorine.  It is also related to or classified as hemiaminal . It is also related to or classified as indole alkaloid.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H](O)[C@H](O1)CO)O)NC(C)=O)OP(OC[C@@H]2[C@H]([C@@H]([C@H](O)[C@H](O2)O)O)O)(O)=O</smiles> is A mannose phosphate that is D-mannose phosphorylated at position 6 by a N-acetyl-D-glucosaminyl-1-phosphono group. Found in the milk of giant pandas. It has the role of mammalian metabolite. It is also related to or classified as mannose phosphate, N-acyl-D-glucosamine 1-phosphate.
The molecule <smiles>N[C@@H](CCCCNc1[nH+]c(=N)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C([O-])=O</smiles> is A zwitterion obtained by transfer of a proton from the carboxy group to the cytidine ring of lysidine. Nucleoside used in tRNA Ile2 at position 34. Ensures the tRNA only charges Ile and not Met. It is also related to or classified as zwitterion .
The molecule <smiles>[O-][As]([O-])[O-]</smiles> is an arsenite ion resulting from the removal of all three protons from the hydroxy groups of arsenous acid. It is also related to or classified as arsenite ion, trivalent inorganic anion.
The molecule <smiles>Cl.CC12CC3CC(C)(C1)CC(N)(C3)C2</smiles> is A hydrochloride obtained by reaction of memantine with one equivalent of hydrochloric acid. A low to moderate affinity uncompetitive (open-channel); NMDA receptor antagonist which binds preferentially to the NMDA receptor-operated cation channels. It has the role of antidepressant. It has the role of antiparkinson drug. It has the role of dopaminergic agent. It has the role of NMDA receptor antagonist. It has the role of neuroprotective agent. It is also related to or classified as hydrochloride.
The molecule <smiles>O1[C@]23[C@]4([C@@]([C@@]5([C@@](CC4)(CC6=C5NC=7C6=CC=CC7)[H])C)(CC[C@@]3(O[C@@](C[C@@]12[H])(C(O)(C)C)[H])[H])C)[H]</smiles> is Terpendole B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[O-][As](=O)([O-])[O-]</smiles> is an arsenate ion resulting from the removal of three protons from arsenic acid. It is also related to or classified as arsenate ion.
The molecule <smiles>C[C@@H](O[C@H]1OCCN(Cc2nn(c(=O)[nH]2)P(O)(O)=O)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F</smiles> is A morpholine derivative that is the (1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl ether of (3-{[(2R,3S)-3-(4-fluorophenyl)-2-hydroxymorpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid. It has the role of prodrug. It has the role of antiemetic. It has the role of neurokinin-1 receptor antagonist. It is a conjugate acid of fosaprepitant(2-). It is also related to or classified as phosphoramide, triazoles, morpholines, cyclic acetal, (trifluoromethyl)benzenes.
The molecule <smiles>O[C@@H]([C@H](O)C(O)=O)C(O)=O.Oc1ccc2C[C@H]3N(CC[C@@]4(CCCC[C@@]34O)c2c1)CC1CCC1</smiles> is the (S,S)-tartaric acid salt of butorphanol. It is used for relief or moderate to severe pain. It has the role of opioid analgesic. It has the role of mu-opioid receptor agonist. It has the role of kappa-opioid receptor agonist. It is also related to or classified as morphinane alkaloid, tartrate salt.
The molecule <smiles>CCCCCCCCCC\C=C/CCCCCCCC(O)=O</smiles> is an icosenoic acid having a cis- double bond at position 9. It has the role of algal metabolite. It is a conjugate acid of gadoleate. It is also related to or classified as icosenoic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 4-(dimethylamino)-N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CN2C[C@H](N=C2S1)c1ccccc1</smiles> is A 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole that has R configuration. It has the role of antidepressant. It is also related to or classified as 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole .
The molecule <smiles>NCCC1=CC(I)=C(OC2=CC=C(O)C=C2)C=C1</smiles> is an organoiodine compound that is benzene substituted by 4-hydroxyphenoxy, iodo, and 2-aminoethyl groups at positions 1, 2, and 4, respectively. It is a thyroid hormone metabolite and a potent agonist of trace amine-associated receptor 1. It has the role of trace amine-associated receptor 1 agonist. It has the role of neuroprotective agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inhibitor. It has the role of anti-obesity agent. It has the role of cardioprotective agent. It has the role of human blood serum metabolite. It is also related to or classified as phenols .  It is also related to or classified as organoiodine compound . It is also related to or classified as aromatic ether, primary amino compound.
The molecule <smiles>C1C(CC(CC1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1</smiles> is A member of the class of benzenes that is cyclohexane in which a hydrogen at positions 1, 3 and 5 is replaced by a phenyl group. It is present as an impurity in polystyrene food containers. It is also related to or classified as benzenes.
The molecule <smiles>C1CN2CC(N=C2S1)c1ccccc1</smiles> is an imidazothiazole that is imidazo[2,1-b][1,3]thiazole in which the double bonds at the 2-3 and 5-6 positions have been reduced to single bonds and in which one of the hydrogens at position 6 is replaced by a phenyl group. It has the role of xenobiotic. It has the role of environmental contaminant. It is also related to or classified as imidazothiazole.
The molecule <smiles>[C@@]1([NH2+]CCC2=C1C=C(O)C(=C2)OC)(C[C@]3([C@]([C@@H](OC=C3C(OC)=O)O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)(C=C)[H])[H])[H]</smiles> is an organic cation that is the conjugate acid of 6-O-methyldeacetylisoipecoside, arising from protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of 6-O-Methyldeacetylisoipecoside. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C=12[C@@]3([C@H]4[NH+](CC3)C\C(\[C@@](C1C=O)(C4)[H])=C\CO)C5=CC=CC=C5N2</smiles> is major microspecies at pH 7.3. It is also related to or classified as aldehyde . It is also related to or classified as ammonium ion derivative, organic heteropentacyclic compound, monoterpenoid indole alkaloid.