mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O</smiles> is a furofuran that is tetrahydro-1H,3H-furo[3,4-c]furan which is substituted at positions 1 and 4 by 4-hydroxy-3-methoxyphenyl and 1,3-benzodioxol-5-yl groups, respectively (the 1S,3aR,4S,6aR stereoisomer). The biosynthetic precursor of (+)-sesamin. It has a role as a plant metabolite. It is a furofuran, a lignan, a member of benzodioxoles, an aromatic ether and a member of phenols.
The molecule <smiles>C1C=C(N2[C@H]1CC2=O)C(=O)O</smiles> is a carbapenemcarboxylic acid that is the 3-carboxy derivative of 2,3-didehydro-1-carbapenam. It is a carbapenemcarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a (5R)-carbapenem-3-carboxylate.
The molecule <smiles>O=C1N2[C@H](C(=O)N3[C@@]1(O)[C@@H](O)[C@@]4(C(=O)NC5=C4C=CC(=C5)OC)[C@@H]3C=C(C)C)CCC2</smiles> is Spirotryprostatin F. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> is ditrans,polycis-decaprenyl diphosphate. It is a conjugate acid of ditrans,polycis-decaprenyl diphosphate(3-). It is also related to or classified as decaprenyl diphosphate .
The molecule <smiles>C[C@H]1C(=O)N(CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-39659. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=NC=CS3</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-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 <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=N3</smiles> is 2-methoxy-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-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>CCCC/C=C\\CCCCCCCCCCCCO</smiles> is a long-chain fatty alcohol that is stearyl alcohol which has been dehydrogenated to introduce a cis double bond between positions 13 and 14.
The molecule <smiles>C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@@]4([C@]3([C@@H](C[C@]12C)O)O)C</smiles> is an ergostanoid that is ergosta-4,6,8(14),22-tetraene substituted by hydroxy groups at positions 9 and 11 and an oxo group at position 3. Isolated from a myxobacterial strain Sorangiineae, it exhibits activity against colon adinocarcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is a 9-hydroxy steroid, an 11alpha-hydroxy steroid, an ergostanoid and a 3-oxo-Delta(4) steroid.
The molecule <smiles>OC(=O)C(=C)OP(O)(=O)C(O)=O</smiles> is an organic phosphonate having O-1-carboxyvinyl and C-carboxy substituents. It is a conjugate acid of 1-carboxylatovinyl carboxylatophosphonate(3-). It is also related to or classified as organic phosphonate, phosphonic ester.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. It is a N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine and a 15-methylhexadecaphytosphingosine.
The molecule <smiles>CC1=CC2=C(C=C1)C(OC3=C(C4=C(C(=O)C5C([C@H]6C[C@H]7[C@]5(O4)[C@@](C6=O)(OC7(C)C)C/C=C(\\C)/C(=O)O)OC)C(=C23)O)C(C)(C)C=C)(C)C</smiles> is an organic heteroheptacyclic compound isolated from the bark of Indonesian Garcinia gaudichaudii and exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a bridged compound, a cyclic ether, a cyclic ketone, an organic heteroheptacyclic compound and an oxo monocarboxylic acid.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3CC3)[C@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@@H](CO)OP(O)(=O)OCCN)C(O)=O)[C@H]1O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO</smiles> is A derivative of Kdo2-lipid A having a phosphoethanolamine at position 7 of one of the Kdo residues. Its functional parent is (Kdo)2-lipid A (E. coli). It is a conjugate acid of phosphoethanolamine-Kdo2-lipid A(6-).  It is also related to or classified as dodecanoate ester . It is also related to or classified as tetradecanoate ester . It is also related to or classified as lipid As.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@@H]([C@@H](CN(C2=O)C)OC)C)C</smiles> is 1-[(4S,7S,8S)-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-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O</smiles> is a rebaudioside that is stevioside in which the hydroxy group at position 2 of the glucosyl ester moiety has been converted into the corresponding beta-D-glucoside. It is a tetracyclic diterpenoid, a rebaudioside and a sophoroside. It derives from a stevioside.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC=C2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C</smiles> is a cholestanoid that is 5alpha-cholesta-8,14-dien-3beta-ol bearing two additional methyl substituents at position 4. It is a 3beta-sterol, a cholestanoid and a tetracyclic triterpenoid.
The molecule <smiles>C[C@@H]([C@@H](C1=NC2=C(NC1)N=C(NC2=O)N)O)O</smiles> is a 7,8-dihydrobiopterin in which the 1,2-dihydroxypropyl group has (1R,2S)-configuration; naturally occurring form. It is an enantiomer of a D-erythro-7,8-dihydrobiopterin.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC(=CC=C3)F)C</smiles> is N-[(4S,7S,8S)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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 <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)C(=O)C3=CC=C(C=C3)F</smiles> is N-[(4R,7S,8S)-5-[(4-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-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@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O1)C(C)C)CC3=CC=C(C=C3)O)C)CC4=CC=CC=C4)O)CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]5CCCN5C(=O)C</smiles> is a 19-membered cyclodepsipeptide isolated from Floridian marine cyanobacterium Lyngbya sp. It exhibits inhibitory activity towards the enzymes elastase and chymotrypsin. It has a role as a metabolite, a serine protease inhibitor and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a cyclodepsipeptide and a macrocycle.
The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCC/C=C\\CCCCCC)O</smiles> is an N-octadecenoylsphinganine-1-phosphocholine obtained by formal condensation of the carboxy group of (11Z)-octadecenoic acid with the amino group of sphinganine-1-phosphocholine. It has a role as a mouse metabolite and a rat metabolite. It derives from a cis-vaccenic acid.
The molecule <smiles>CC[C@H](C)CCCCCO</smiles> is an alkyl alcohol that is 6-methyloctane carrying a hydroxy group at position 1 (the S-stereoisomer). It has a role as a Daphnia pulex metabolite. It is an alkyl alcohol and a primary alcohol.
The molecule <smiles>C1CCN2[C@H](CN(C1)CC3=CC=CC=C3F)[C@@H]([C@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is 3-[4-[(8S,9S,10S)-6-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)CC3=CC=CC=C3)N=N2)[C@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CCC(C1)NC(=O)C(C2=CC=C(C=C2)F)N(CC3=CC=C(C=C3)F)C(=O)C4=CC=NN4</smiles> is N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=CC=C4</smiles> is N-[3-(4-methyl-1-piperidinyl)-1,4-dioxo-2-naphthalenyl]benzenesulfonamide.   It is also related to or classified as sulfonamide . It is also related to or classified as 1,4-naphthoquinones, piperidines.
The molecule <smiles>CC[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 resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxypentanoic acid. It is a short-chain fatty acyl-CoA and a 3-hydroxy fatty acyl-CoA. It derives from a (R)-3-hydroxypentanoic acid. It is a conjugate acid of a (R)-3-hydroxypentanoyl-CoA(4-).
The molecule <smiles>C[NH+](C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]</smiles> is the hydrochloride salt of diphenhydramine. It has a role as a H1-receptor antagonist, an antiemetic, a sedative, an anti-allergic agent, a muscarinic antagonist, an antiparkinson drug, an antipruritic drug and a local anaesthetic. It is a hydrochloride and an organoammonium salt. It contains a diphenhydramine.
The molecule <smiles>C1=CC(=CC2=C1C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O</smiles> is a naphthalenesulfonic acid in which the sulfo groups are attached to positions 2 and 7 of the naphthalene ring. It has a role as an environmental contaminant and a xenobiotic.
The molecule <smiles>Cc1c2[nH]c3ccccc3c2c(C)c2cnccc12</smiles> is A organic heterotetracyclic compound that is pyrido[4,3-b]carbazole carrying two methyl substituents at positions 5 and 11. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as organonitrogen heterocyclic compound, organic heterotetracyclic compound, polycyclic heteroarene, indole alkaloid.
The molecule <smiles>ClCC(=O)N(NC(=O)NC1=CC=CC=C1)C2=CC=CC=C2</smiles> is 2-(Chloroacetyl)-N,2-diphenylhydrazinecarboxamide. It has the role of anticoronaviral agent. It is also related to or classified as ureas.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)NC(C)C)C</smiles> is (4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(1-oxopropylamino)-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(5S,6R,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CCC(C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@H]3CO)S(=O)(=O)C5=CC=CC=C5</smiles> is [(8S,9R,10R)-6-(benzenesulfonyl)-9-[4-(2-cyclopentylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@H]([C@@H](CN(C2=O)C)OC)C)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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 <smiles>C1CC[NH+](CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O</smiles> is an ammonium ion resulting from the protonation of the piperidine nitrogen of raloxifene. The major species at pH 7.3. It is a conjugate acid of a raloxifene.
The molecule <smiles>COC(=O)/C(=C/C(=O)[O-])/CC(=O)[O-]</smiles> is dianion of (2E)-3-(methoxycarbonyl)pent-2-enedioic acid arising from deprotonation of both carboxylic acid functions. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (2E)-3-(methoxycarbonyl)pent-2-enedioic acid.
The molecule <smiles>CN\\1C2=CC=CC=C2S/C1=C\\C3=CC(=[N+](C4=CC=CC=C43)C5=CC=CC=C5)Cl.[I-]</smiles> is halogenated cyanine compound that binds nucleic acids. It has a role as a fluorochrome. It is an organic iodide salt and a cyanine dye.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is A phosphatidylethanolamine in which the phosphatidyl acyl group at C-1 and C-2 is stearoyl. Its functional parent is octadecanoic acid. It is also related to or classified as phosphatidylethanolamine .
The molecule <smiles>S(CC(=O)NC1=NON=C1[N+]([O-])=O)C=2N=CC=CC2</smiles> is N-(4-Nitro-1,2,5-oxadiazol-3-yl)-2-pyridin-2-ylsulfanylacetamide. It has the role of anticoronaviral agent. It is also related to or classified as aromatic amide.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3=CC=CC=C3)C)OC)C</smiles> is 1-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC=C(C=C1)NC(=O)N2C[C@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CCCC5</smiles> is (6R,7S,8S)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-N-(4-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> is 1-[(5S,6S,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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>CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(=O)O1)O)C/C=C\\CCCC(=O)O)O</smiles> is a thromboxane obtained by formal oxidation of the hemiacetal hydroxy function of thromboxane B2. It has a role as a human metabolite. It derives from a thromboxane B2. It is a conjugate acid of an 11-dehydro-thromboxane B2(1-).
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)OC3=C(C=C(C=C3O)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)/C=C/C8=CC(=C(C=C8)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is myricetin in which the hydroxy groups at the 3 and 4' positions have been glycosylated by an alpha-L-rhamnopyranosyl-(1->2)-6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl group and a 4-O-(alpha-L-rhamnopyranosyl)-beta-D-xylopyranose group, respectively. It derives from a myricetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](1-). It is a conjugate acid of a montbretin A(1-).
The molecule <smiles>BrC1=CC=C(C(=O)CN2N=NC=3C2=CC=CC3)C=C1</smiles> is 2-(Benzotriazol-1-yl)-1-(4-bromophenyl)ethanone. It has the role of anticoronaviral agent. It is also related to or classified as aromatic ketone.
The molecule <smiles>C1=CC(=CC=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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O</smiles> is a sophoroside that is kaempferol attached to a beta-D-sophorosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a trihydroxyflavone and a sophoroside.
The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)O)O)O)OC(=O)CCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 3-phosphate in which both phosphatidyl acyl groups are specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol 3-phosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-3'-phosphate)(3-).
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)[C@@H](C)CO</smiles> is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4</smiles> is 1-[(4R,7S,8R)-5-[cyclopropyl(oxo)methyl]-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-(3-fluorophenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O</smiles> is a straight-chain, fourteen-carbon, long-chain saturated fatty acid mostly found in milk fat. It has a role as a human metabolite, an EC 3.1.1.1 (carboxylesterase) inhibitor, a Daphnia magna metabolite and an algal metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a tetradecanoate.
The molecule <smiles>C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3C[C@H](C(=O)[O-])O</smiles> is the conjugate base of (R)-3-(5-benzyloxyindol-3-yl)lactic acid. It derives from a propionate. It is a conjugate base of a (R)-3-(5-benzyloxyindol-3-yl)lactic acid.
The molecule <smiles>C1=CC(=CC=C1/C=C\\2/C(=C(C(=O)O2)C3=CC=C(C=C3)O)[O-])O</smiles> is an organic anion that is the conjugate base of aspulvinone E, arising from selective deprotonation of the butenolide OH group; major species at pH 7.3. It is a conjugate base of an aspulvinone E.
The molecule <smiles>Oc1c(Cl)c(Cl)cc(Cl)c1Cl</smiles> is the 2,3,5,6-isomer of tetrachlorophenol. It is a conjugate acid of 2,3,5,6-tetrachlorophenolate. It is also related to or classified as tetrachlorophenol.
The molecule <smiles>CCCCCCCC\C=C\CCCCCCCC(O)=O</smiles> is A 9-octadecenoic acid and the trans-isomer of oleic acid. It has the role of food component. It is a conjugate acid of Octadec-9-enoic acid anion. It is a conjugate acid of elaidate. It is also related to or classified as octadec-9-enoic acid .
The molecule <smiles>COc1cc2c(Oc3c(Cl)c(O)c(OC)cc3C22OC(=O)c3ccc(cc23)C(O)=O)c(Cl)c1O</smiles> is A fluorescein compound having chloro substituents in the 4'- and 5'-positions, methoxy substituents in the 2'- and 7'-positions and a carboxy substituent at the 6-position. It has the role of fluorochrome. Its functional parent is fluorescein (lactone form). It is also related to or classified as xanthenes.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@H](C)CO</smiles> is N-[[(2S,3S)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OCC(C)C)[C@@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 2-methylpropyl ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CC(=C[NH+]([C@H]1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N</smiles> is the anion of (6S)-6-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide arising from deprotonation of both OH groups of the diphosphate moiety. It is a conjugate base of a (S)-NADHX. It is a conjugate acid of a (S)-NADHX(2-).
The molecule <smiles>CCCCCCCCCCC(=O)[O-]</smiles> is a medium-chain fatty acid anion that is the conjugate base of undecanoic acid; used in tandem with testosterone cation in the treatment of male hypogonadism. Major species at pH 7.3. It has a role as a human metabolite. It is a medium-chain fatty acid anion and a straight-chain saturated fatty acid anion. It is a conjugate base of an undecanoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)C</smiles> is a 2-acyl-1-alkyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and acetyl respectively; major species at pH 7.3. It is a tautomer of a 1-hexadecyl-2-acetyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H]2[C@H](O)[C@@H](O)[C@@H](OC2)O</smiles> is A disaccharide that is beta-D-xylose in which the hydroxy group at position 4 has been converted into the corresponding alpha-D-glucopyranoside. Its functional parent is beta-D-xylose. It is also related to or classified as alpha-D-glucoside .  It is also related to or classified as glycoside . It is also related to or classified as glycosylxylose.
The molecule <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)OC[C@H]1C)C)OC)C</smiles> is 3-fluoro-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC1(CC2=C(CO1)SC3=NC(=NC(=C23)NCCN(C)C)SC)C</smiles> is N-[6-ethyl-6-methyl-2-(methylthio)-5,8-dihydropyrano[4,5]thieno[1,2-c]pyrimidin-4-yl]-N',N'-dimethylethane-1,2-diamine. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CC/C=C\\C[C@H]1[C@H](CC[C@@H]1O)CC(=O)O</smiles> is a hydroxy monocarboxylic acid. It has a role as a member of jasmonates. It derives from a jasmonic acid.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC(=C3)C(F)(F)F)[C@H](C)CO</smiles> is 1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/[C@@H]1[C@H]([C@]1(C)CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)C</smiles> is trianin of (1R,2R,3R)-prephytoene diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a (1R,2R,3R)-prephytoene diphosphate.