anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CCCCCCC(O)C\C=C/CCCCCCCC(O)=O CCCCCCC(O)C\C=C/CCCCCCCC(O)=O is A hydroxy fatty acid that is (9Z)-octadec-9-enoic (oleic) acid carrying a hydroxy substituent at position 12. Its functional parent is oleic acid . It is a conjugate acid of (9Z)-12-hydroxyoctadec-9-enoate .  It is also related to or classified as homoallylic alcohol  . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as secondary alcohol  . It is also related to or classified as hydroxy monounsaturated fatty acid , hydroxy fatty acid .
The molecule C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)N)C)C=N1 is a steroid alkaloid isolated from Wrightia javanica and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a steroid alkaloid, an organic heteropentacyclic compound, a primary amino compound and an organonitrogen heterocyclic compound.
The molecule CC1=CC(=C(C=C1NC(=O)C2=C(C(=CC(=C2)I)I)O)Cl)C(C#N)C3=CC=C(C=C3)Cl is an aromatic amide resulting from the formal condensation of the carboxy group of 3,5-diiodosalicylic acid with the amino group of aniline substituted at positions 2, 4, and 5 by methyl, (4-chlorophenyl)(cyano)methyl, and methyl groups respectively. It is a nitrile, a member of phenols, an organoiodine compound, a monocarboxylic acid amide, an aromatic amide and a member of monochlorobenzenes.
The molecule C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)[C@H]5O)O)C(=O)O)OC2=O is a C19-gibberellin, initially identified in Helianthus annuus. It differs from gibberellin A1 in the absence of an OH group at C-2 and the presence of a beta-OH at C-9 (all gibbane numbering). It has a role as a plant metabolite. It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.
The molecule C=CCC=1C=CC=C(\C(\[H])=N\N=C(\CN2CCN(CC2)CC3=CC=CC=C3)/O)C1O C=CCC=1C=CC=C(\C(\[H])=N\N=C(\CN2CCN(CC2)CC3=CC=CC=C3)/O)C1O is procaspase Activating Compound-1 VO-100 is an orally bioavailable procaspase activating compound-1 (PAC-1), with potential proapoptotic and antineoplastic activities. Upon administration, VO-100 binds to and forms a chelating complex with zinc (Zn) ions inside cells, which prevents the binding of Zn ions to procaspase-3 (PC3) and abrogates the Zn-mediated inhibition of PC3. This allows for the proteolytic autoactivation of PC3 into the active form caspase-3. This results in the selective caspase-3-mediated induction of apoptosis and cell death in cancer cells. In addition, VO-100 is able to cross the blood-brain-barrier (BBB). PC3, a Zn-inhibited proenzyme, is upregulated in a variety of cancer cell types, while its expression is minimal in normal healthy cells. It is also related to or classified as organic molecular entity .
The molecule O1C(C(O)C(O)C(O)C1OC2=C(OC)C=3OC(=CC(=O)C3C(O)=C2)C4=CC(OC)=C(O)C=C4)CO O1C(C(O)C(O)C(O)C1OC2=C(OC)C=3OC(=CC(=O)C3C(O)=C2)C4=CC(OC)=C(O)C=C4)CO is 3',8-Dimethoxyapigenin 7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CC1=C(SC(=N1)NC(=O)C=CC2=CC=CC=C2)C(=O)N(C)C CC1=C(SC(=N1)NC(=O)C=CC2=CC=CC=C2)C(=O)N(C)C is N,N,4-trimethyl-2-[(1-oxo-3-phenylprop-2-enyl)amino]-5-thiazolecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as cinnamamides .
The molecule Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O is A dTDP-sugar having alpha-D-glucopyranose as the sugar portion. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of dTDP-alpha-D-glucose(2-) . It is also related to or classified as dTDP-sugar  .
The molecule CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 24 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
The molecule C[N+]1=CC=CC=C1/C=N/O.[Cl-] is a pyridinium salt and an organic chloride salt. It has a role as a cholinesterase reactivator and a cholinergic drug. It contains a pralidoxime.
The molecule CC(=CC[C@@]12C(=O)[C@@H]3C[C@@H]([C@@]14C(=C3)C(=O)C5=C(C=C(C=C5O4)O)O)C(O2)(C)C)C is a polycyclic cage xanthone isolated from the stems of Cratoxylum cochinchinense and has been shown to exhibit cytotoxic activity against human colon cancer cell line. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is an organic heteropentacyclic compound, a cyclic ketone, a polycyclic cage, a cyclic ether and a member of phenols.
The molecule CCCNC(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4 CCCNC(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4 is (6S,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule Oc1cccc2Cc3cccc(O)c3C(=O)c12 Oc1cccc2Cc3cccc(O)c3C(=O)c12 is an anthracene compound derived by the substitution of -OH groups for hydrogen at C-1 and C-8, and with an oxo group at C-9. It has the role of antipsoriatic . Its functional parent is anthrone . It is also related to or classified as anthracenes .
The molecule C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CN=CC=C3 C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CN=CC=C3 is N-[(5S,6R,9S)-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]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [As] [As] is arsenic atom. It has the role of micronutrient .  It is also related to or classified as pnictogen  . It is also related to or classified as metalloid atom .
The molecule CCOC(=O)C=CC1=CN(N=C1)C2=CC=CC=C2 CCOC(=O)C=CC1=CN(N=C1)C2=CC=CC=C2 is 3-(1-phenyl-4-pyrazolyl)-2-propenoic acid ethyl ester. It is also related to or classified as pyrazoles , ring assembly .
The molecule [C-]#[N+]S is a hydracid and a one-carbon compound. It is a conjugate acid of a thiofulminate. It is a tautomer of a thiofulminic acid.
The molecule P(OC[C@@H](CO)OC(CCCCCCC/C=C\CC(CCCCCC)O)=O)(=O)(OCC[N+](C)(C)C)[O-] P(OC[C@@H](CO)OC(CCCCCCC/C=C\CC(CCCCCC)O)=O)(=O)(OCC[N+](C)(C)C)[O-] is A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (9Z)-12-hydroxyoctadec-9-enoyl. Its functional parent is (9Z)-12-hydroxyoctadec-9-enoic acid . It is also related to or classified as ricinoleoyl-sn-glycero-3-phosphocholine  . It is also related to or classified as 2-acyl-sn-glycero-3-phosphocholine  .
The molecule C[C@H](C(=O)O)NC(=O)CCCP(=O)(O)OC1=CC=C(C=C1)[N+](=O)[O-] is an N-[4-(4-nitrophenylphospho)butanoyl]alanine that has R at the chiral carbon. It has a role as an epitope. It is a N-[4-(4-nitrophenylphospho)butanoyl]alanine and a D-alanine derivative. It is an enantiomer of a N-[4-(4-nitrophenylphospho)butanoyl]-L-alanine.
The molecule CCCCC/C=C\\C/C=C\\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/C=C\\C/C=C\\CCCCC is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which both phosphatidyl acyl groups are specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-).
The molecule C[C@@H]1C(C2=C(O1)C=C(C3=C2OC(=C(C3=O)CC=C(C)C)C4=C(C=C(C=C4)O)O)O)(C)C is a furochromene that is 8,9-dihydro-4H-furo[2,3-h]chromen-4-one substituted by a 2,4-dihydroxyphenyl group at position 2, a hydroxy group at position 5, methyl groups at positions 8, 9 and 9 and a prenyl group at position 3. It has been isolated from the twigs of Morus nigra and has been found to promote adipogenesis. It has a role as a plant metabolite. It is an extended flavonoid, a trihydroxyflavone and a furochromene.
The molecule COc1cc(O)c2c(c1)oc1ccc(O)c(O)c1c2=O COc1cc(O)c2c(c1)oc1ccc(O)c(O)c1c2=O is A member of the class of  xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 2 and 8 and a methoxy group at position 6. It has been isolated from various species of the genus Swertia and has been found to exhibit antioxidant activities. It has the role of antioxidant . It has the role of plant metabolite . It is also related to or classified as polyphenol , aromatic ether , xanthones .
The molecule C\C=C(/NC(=O)c1csc(n1)-c1csc(n1)-c1ccc2-c3nc(cs3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N\C(=C/C)c3nc(cs3)C(=O)N[C@H](C(C)C)c3nc(cs3)C(=O)N[C@@H](C(C)C)c3nc(cs3)-c2n1)C(=O)NC[C@H](C)O C\C=C(/NC(=O)c1csc(n1)-c1csc(n1)-c1ccc2-c3nc(cs3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N\C(=C/C)c3nc(cs3)C(=O)N[C@H](C(C)C)c3nc(cs3)C(=O)N[C@@H](C(C)C)c3nc(cs3)-c2n1)C(=O)NC[C@H](C)O is Thiocillin. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O is A L-fucopyranose with a beta-configuration at the anomeric position. It is also related to or classified as L-fucopyranose  .
The molecule CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)CC)C CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)CC)C is 1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-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 S(C(CCCCCCC/C=C\C[C@@H](CCCCCC)O)=O)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O S(C(CCCCCCC/C=C\C[C@@H](CCCCCC)O)=O)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)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 (9Z,12R)-12-hydroxyoctadec-9-enoic (ricinoleic) acid. Its functional parent is ricinoleic acid . It is a conjugate acid of (9Z,12R)-12-hydroxyoctadec-9-enoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA , hydroxy fatty acyl-CoA .
The molecule C[C@@H]1CCC[C@H](/C=C/C(=O)O[C@]23[C@@H](/C=C/C1)[C@@H](C(=C)[C@H]([C@H]2[C@@H](NC3=O)CC4=CC=CC=C4)C)O)O is an organic heterotricyclic compound, that is a mycotoxin which is cell permeable an an inhibitor of cytoplasmic division by blocking the formation of contractile microfilaments. It has a role as a metabolite, a platelet aggregation inhibitor and a mycotoxin. It is a cytochalasin, an organic heterotricyclic compound, a lactam and a lactone.
The molecule CCCC(C)CC(C)CC is an alkane that is octane substituted by methyl groups at positions 3 and 5. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of an octane.
The molecule C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC=C(C)C)C is a 3beta-sterol that is zymosterol substituted by a 4alpha-methyl group. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a 3beta-sterol and a cholestanoid. It derives from a zymosterol.
The molecule [Se]C#N [Se]C#N is nitridoselenidocarbon(.). Its functional parent is selenocyanic acid . It is also related to or classified as organic radical .
The molecule COC1=CC=C(\C=C\C([O-])=O)C=C1OC COC1=CC=C(\C=C\C([O-])=O)C=C1OC is A cinnamate that is the conjugate base of 3,4-dimethoxycinnamic acid resulting from the deprotonation of the carboxy group; Major microspecies at pH 7.3. It is also related to or classified as cinnamates .
The molecule CCCCCCCC\C=C/CCCCCC(O)=O CCCCCCCC\C=C/CCCCCC(O)=O is A C16 fatty acid having a (Z)-double bond at the 7-position; marker of early life stage mortality in trout and of physiologically active autotrophic bacteria in complex microbial communities. It is a conjugate acid of (7Z)-hexadecenoate . It is also related to or classified as hexadecenoic acid .
The molecule C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC is LSM-39562. 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@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C is (5R,6S,9R)-14-[[anilino(oxo)methyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule S(C(CCCCCCC/C=C\C[C@@H](CCCCCC)O)=O)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O S(C(CCCCCCC/C=C\C[C@@H](CCCCCC)O)=O)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O is A monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12R)-12-hydroxyoctadec-9-enoyl-CoA; major species at pH 7.3. It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .
The molecule C(CO)CO is the simplest member of the class of propane-1,3-diols, consisting of propane in which one hydrogen from each methyl group is substituted by a hydroxy group. A colourless, viscous, water-miscible liquid with a high (210℃) boiling point, it is used in the synthesis of certain polymers and as a solvent and antifreeze. It has a role as a protic solvent and a metabolite.
The molecule C[C@@H](C(=O)NCCCC[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)[NH3+] is trianion of UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alanine having anionic diphosphate and carboxy groups and a cationic amino group. It is a peptide anion and a nucleotide-sugar oxoanion.
The molecule C1=CC=C2C=C(C=CC2=C1)CO is a naphthylmethanol that is methanol in which one of the methyl hydrogens has been replaced by a (2-naphthyl) group. It has a role as a xenobiotic metabolite and a mouse metabolite.
The molecule CCCNC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3=CN=CC=C3)C4=CC=CC=C4)CO CCCNC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3=CN=CC=C3)C4=CC=CC=C4)CO is (2R,3R)-2-(hydroxymethyl)-6-[oxo(3-pyridinyl)methyl]-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(O)=O Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(O)=O is A purine nucleoside having adenine as the nucleobase and a carboxy group at C-5'. Its functional parent is adenine . It is a conjugate acid of adenin-9-yl riburonosate(1-) . It is also related to or classified as purine nucleoside .
The molecule O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)[n+]1cccc(c1)C(O)=O O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)[n+]1cccc(c1)C(O)=O is A D-ribonucleotide having nicotinic acid as the nucleobase. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of nicotinate D-ribonucleotide(2-) . It is also related to or classified as nicotinic acid mononucleotide .
The molecule C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H](CO)C([O-])=O C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H](CO)C([O-])=O is A dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of L-threonyl-L-serine; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion  .
The molecule C1=CC=C(C=C1)CC(CC(=O)O)C(=O)O is a dicarboxylic acid consisting of succinic acid carrying a 2-benzyl substituent. It has a role as a bacterial xenobiotic metabolite. It derives from a succinic acid. It is a conjugate acid of a 2-benzylsuccinate(2-) and a (R)-2-benzylsuccinate.
The molecule C12=C(N=C(N=C1N(C(=C2C)C)C=3C(=CC(=CC3C)C)C)C)N(CCCC)CC C12=C(N=C(N=C1N(C(=C2C)C)C=3C(=CC(=CC3C)C)C)C)N(CCCC)CC is A pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidin-4-amine which is substituted by methyl groups at positions 2, 5, and 6, by a mesityl group at position 7, and in which the amino substituent at position 4 has been substituted by ethyl and butyl groups. It is an antagonist of corticotropin-releasing factor 1 (CRF-1) receptors (Ki = 1 nM). It has the role of corticotropin-releasing factor receptor antagonist . It is also related to or classified as pyrrolopyrimidine , tertiary amino compound .
The molecule C1CC2=CC=CC=C2[C@H]1NC3=C4C=CN(C4=NC=N3)[C@@H]5C[C@H]([C@H](C5)O)COS(=O)(=O)N is a pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidine which is substituted by a (1S)-2,3-dihydro-1H-inden-1-ylnitrilo group at position 4 and by a (1S,3S,4S)-3-hydroxy-4-[(sulfamoyloxy)methyl]cyclopentyl group at position 7. It is a potent and selective NEDD8-activating enzyme inhibitor with an IC50 of 4.7 nM, and currently under clinical investigation for the treatment of acute myeloid leukemia (AML) and myelodysplastic syndromes. It has a role as an apoptosis inducer and an antineoplastic agent. It is a pyrrolopyrimidine, a secondary amino compound, a member of cyclopentanols, a sulfamidate and a member of indanes.
The molecule CC(=CCCN)C is an alkylamine that is pent-3-en-1-amine substituted by a methyl group ay position 4. It has a role as a metabolite. It is an alkylamine and an olefinic compound.
The molecule C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O is a D-glucopyranose 1-phosphate in which the anomeric centre has alpha-configuration. It derives from an alpha-D-glucose. It is a conjugate acid of an alpha-D-glucose 1-phosphate(2-).
The molecule S(CC(=O)N[C@]1(C(=O)[O-])[C@]2([C@](C(C(=O)N)=CN(C2)C)(C[C@@H]1O)[H])[H])(N)(=O)=O S(CC(=O)N[C@]1(C(=O)[O-])[C@]2([C@](C(C(=O)N)=CN(C2)C)(C[C@@H]1O)[H])[H])(N)(=O)=O is major species at pH 7.3. It is also related to or classified as N-acyl-L-amino acid .
The molecule CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC(=C4)F CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC(=C4)F is (6R,7R,8R)-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@@H]1OC)C)C)CC4=C(C=CC(=C4)F)F C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@@H]1OC)C)C)CC4=C(C=CC(=C4)F)F is N-[(4R,7S,8R)-5-[(2,5-difluorophenyl)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-fluorobenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C=1C=C(C=CC1C[C@](O)(C([O-])=O)[C@H](OC(/C=C/C=2C=CC(=C(C2)OC)O)=O)C([O-])=O)O C=1C=C(C=CC1C[C@](O)(C([O-])=O)[C@H](OC(/C=C/C=2C=CC(=C(C2)OC)O)=O)C([O-])=O)O is conjugate base of cimicifugic acid E; major microspecies at pH 7.3. Its functional parent is (2R,3S)-piscidate .  It is also related to or classified as carboxylic acid anion  . It is also related to or classified as benzenes .
The molecule C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H]([C@@H](C)O)C([O-])=O C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H]([C@@H](C)O)C([O-])=O is A dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of L-threonyl-L-threonine; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion  .
The molecule CCOC(=O)C1=C(N(C(=NC(=O)C2=CC=C(S2)Cl)S1)C)C CCOC(=O)C1=C(N(C(=NC(=O)C2=CC=C(S2)Cl)S1)C)C is 2-[(5-chloro-2-thiophenyl)-oxomethyl]imino-3,4-dimethyl-5-thiazolecarboxylic acid ethyl ester. It is also related to or classified as aromatic carboxylic acid , thiazoles .
The molecule CC(=O)OC1=CC2=C(S1)CC[NH+](C2)[C@@H](C3=CC=CC=C3F)C(=O)C4CC4 is an organic cation resulting from the protonation of the amino group of (S)-prasugrel. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-prasugrel. It is an enantiomer of a (R)-prasugrel(1+).
The molecule C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O)O[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N is a butirosin that consists of neamine in which is substituted at position 2 by a beta-D-ribofuranosyl and at position 4 by an (S)-2-hydroxy-4-aminobutyryl group. It has a role as an antimicrobial agent. It derives from a neamine. It is a conjugate base of a butirosin B(4+).
The molecule CCCN(CCC)C(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=CC=C1 is the (R)-enantiomer of the racemic drug proglumide. It is a N(2)-benzoyl-N,N-dipropyl-alpha-glutamine and a D-glutamic acid derivative. It is an enantiomer of a (S)-proglumide.
The molecule O[C@@H]1[C@@]2([C@@]([C@@](C1)([H])[C@@H](C[C@@H](/C=C(/C(=O)O)\C)O)C)(CC(=O)C3=C2CC[C@@]4([C@@]3(CCC(=O)C4(C)C)C)[H])C)C O[C@@H]1[C@@]2([C@@]([C@@](C1)([H])[C@@H](C[C@@H](/C=C(/C(=O)O)\C)O)C)(CC(=O)C3=C2CC[C@@]4([C@@]3(CCC(=O)C4(C)C)C)[H])C)C is A tetracyclic triterpenoid isolated from the spores of Ganoderma lucidum. It has the role of fungal metabolite . It is also related to or classified as 3-oxo-5alpha-steroid  .    It is also related to or classified as 11-oxo steroid  .   It is also related to or classified as 15alpha-hydroxy steroid  . It is also related to or classified as tetracyclic triterpenoid , dihydroxy monocarboxylic acid , 23-hydroxy steroid , steroid acid , alpha,beta-unsaturated monocarboxylic acid .
The molecule O1[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)[C@H]1CO O1[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)[C@H]1CO is an alpha-D-Manp-(1->6)-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc in which the dimannopyranosyl group is attached to the diacetylchitobiose moiety by beta-(1->4) glycosidic bond. Its functional parent is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc . It is also related to or classified as alpha-D-Manp-(1->6)-?D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc  .
The molecule C[C@@H](NC(=O)OCCCc1cccc(c1)C(F)(F)F)c1cccc2ccccc12 C[C@@H](NC(=O)OCCCc1cccc(c1)C(F)(F)F)c1cccc2ccccc12 is cinacalcet carbamate. Its functional parent is cinacalcet . Its functional parent is 3-[3-(trifluoromethyl)phenyl]propan-1-ol . It is also related to or classified as carbamate ester , (trifluoromethyl)benzenes .
The molecule CC(C(O)=O)c1ccc(NCC(C)=C)cc1 CC(C(O)=O)c1ccc(NCC(C)=C)cc1 is A substituted aniline that is ibuprofen in which the isobutyl group is replaced by a (2-methylprop-2-en-1-yl)amino group. A non-steroidal anti-inflammatory drug, it is used for treatment of inflammatory and rheumatic disorders. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of antirheumatic drug . It has the role of EC 3.1.1.4 (phospholipase A2) inhibitor . It has the role of cyclooxygenase 2 inhibitor . It has the role of EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor . It is also related to or classified as monocarboxylic acid , amino acid , substituted aniline , secondary amino compound .