anonymous041/ChEBI-Augmented huggingface dataset:
The molecule O=C1[C@@]2([C@@]([C@@]3([C@@](C1)(CC(=O)CC3)[H])C)(CC[C@]4([C@]2(CCC4)[H])C)[H])[H] O=C1[C@@]2([C@@]([C@@]3([C@@](C1)(CC(=O)CC3)[H])C)(CC[C@]4([C@]2(CCC4)[H])C)[H])[H] is 5alpha-Androstan-3,7-Dione. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .
The molecule O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(OC5OC(C(O)C(O)C5O)C)C=C4)CO O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(OC5OC(C(O)C(O)C5O)C)C=C4)CO is Isorhamnetin 3-glucoside 4'-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C1C(=CCCC(=CCCC(=CC[C@@](C1)(C(C)C)O)C)C)C C1C(=CCCC(=CCCC(=CC[C@@](C1)(C(C)C)O)C)C)C is A cembrane diterpenoid obtained by regio- and stereoselective hydration of the exocyclic double bond of cembrene C. It has the role of TRPV channel modulator . It has the role of antiprotozoal drug . It has the role of plant metabolite . Its functional parent is cembrene C . It is also related to or classified as tertiary alcohol  . It is also related to or classified as macrocycle  . It is also related to or classified as cembrane diterpenoid , olefinic compound .
The molecule CC1=CC=C(C=C1)N(C(C2=CC=CS2)C(=O)NC3CCCCC3)C(=O)C(F)(F)F CC1=CC=C(C=C1)N(C(C2=CC=CS2)C(=O)NC3CCCCC3)C(=O)C(F)(F)F is N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide. Its functional parent is alpha-amino acid . 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 trifluoroacetamide , thiophenes .
The molecule C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)[C@H](CO)O)O)O)O)OP(=O)(O)OCCN)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)C(=O)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)N)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@@H](CO)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)O)[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H](CO1)N)O)O)O)(C(=O)O)O)[C@@H](CO)O)O)O is an oligosaccharide derivative that is a dodecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 26 lipopolysaccharide (LPS) core region.
The molecule COC1=C(C=CC(=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O is an O-acyl carbohydrate that is beta-D-glucose bearing a vanilloyl substituent at position 1. It derives from a vanillic acid and a 1-(3,4-dihydroxybenzoyl)-beta-D-glucopyranose.
The molecule C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C(OC5=CC(=CC(=C5C4=O)[O-])O)C6=CC(=C(C=C6)[O-])O)CO)O)O)O)O)O)O)O is a flavonoid oxoanion resulting from the deprotonation of the hydroxy groups at positions 5 and 7 of the flavonoid moiety of quercetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-beta-D-glucoside]. Identified in Fig. S20, peak 1 It is a conjugate base of a quercetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-beta-D-glucoside].
The molecule [H][C@@]1(CC(CC)=C(C)C(=O)O1)[C@](C)(O)[C@@]1([H])CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC(=O)[C@]12C [H][C@@]1(CC(CC)=C(C)C(=O)O1)[C@](C)(O)[C@@]1([H])CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC(=O)[C@]12C is ajugalactone.   It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as phytoecdysteroid , steroid lactone , 20-hydroxy steroid , 2beta-hydroxy steroid , 14alpha-hydroxy steroid , 6-oxo steroid , 12-oxo steroid .
The molecule OCO OCO is the simplest member of the class of methanediols that is methane in which two of the hydrogens have been substituted by hydroxy groups.  It is also related to or classified as aldehyde hydrate  . It is also related to or classified as methanediols , one-carbon compound .
The molecule CN(CCCC(=O)c1cccnc1)N=O CN(CCCC(=O)c1cccnc1)N=O is 4-(N-nitrosomethylamino)-1-(3-pyridyl)butan-1-one.  It is also related to or classified as nitrosamine  . It is also related to or classified as pyridines .
The molecule [H][C@]12SC(C)(C)[C@@]([H])(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OC(C)OC(=O)OCC [H][C@]12SC(C)(C)[C@@]([H])(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OC(C)OC(=O)OCC is A penicillanic acid ester that is the 1-ethoxycarbonyloxyethyl ester of ampicillin. It is a semi-synthetic, microbiologically inactive prodrug of ampicillin. It has the role of prodrug . Its functional parent is ampicillin . It is also related to or classified as penicillanic acid ester .
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=CC=CC=C3F 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=CC=CC=C3F is N-[(5S,6S,9S)-8-[(2-fluorophenyl)-oxomethyl]-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 C1=CC=C2C(=C1)C(=CN2)C3=C(NC(=C3C4=CNC5=CC=CC=C54)C(=O)[O-])C(=O)[O-] is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of chromopyrrolic acid; major microspecies at pH 7.3. It is a conjugate base of a chromopyrrolic acid.
The molecule CCCCC1=NC(=C(N1CC2=CC3=C(C=C2)OC(=C3Br)C4=CC=CC=C4C5=NNN=N5)C(=O)O)Cl is a member of the class of 1-benzofurans that is 3-bromo-1-benzofuran which is substituted by a 2-(1H-tetrazol-5-yl)phenyl group at position 2 and by a (2-butyl-5-carboxy-4-chloro-1H-imidazol-1-yl)methyl group at position 5. It is an angiotensin II receptor type 1 (AT1) antagonist and was in clinical trials for the treatment of hypertension (now discontinued). It has a role as an angiotensin receptor antagonist and an antihypertensive agent. It is a member of tetrazoles, an imidazolyl carboxylic acid, a member of 1-benzofurans, an organochlorine compound, an organobromine compound, a monocarboxylic acid and a biaryl. It is a conjugate acid of a zolasartan(2-).
The molecule CC(C)CCCCCCCC=O is a saturated fatty aldehyde resulting from the formal oxidation of the hydroxy group of 9-methyldecan-1-ol to the corresponding aldehyde.
The molecule [Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O [Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O is sodium sulfate decahydrate. It has the role of cathartic . It is also related to or classified as hydrate .
The molecule N=C1SC=2C=CC=3C=CC=CC3C2N1 N=C1SC=2C=CC=3C=CC=CC3C2N1 is SKA-31. It has the role of antihypertensive agent . It has the role of potassium channel modulator . It is also related to or classified as naphthothiazole .
The molecule [Na+].O=S(=O)(C([C@H](C[C@H]1C(NCC1)=O)NC([C@H](CC(C)C)NC(=O)OC2(CCN(CC2)C(=O)OC(C)(C)C)CC=3C=CC=CC3)=O)O)[O-] [Na+].O=S(=O)(C([C@H](C[C@H]1C(NCC1)=O)NC([C@H](CC(C)C)NC(=O)OC2(CCN(CC2)C(=O)OC(C)(C)C)CC=3C=CC=CC3)=O)O)[O-] is Sodium;(2S)-2-[[(2S)-2-[[4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate. It has the role of anticoronaviral agent . It is also related to or classified as leucine derivative .
The molecule C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4 C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4 is N-[[(3S,9S,10S)-16-benzamido-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCCCCCCCCCCCCCCCC(O)=O CCCCCCCCCCCCCCCCCCCCCC(O)=O is A straight-chain, C22, long-chain saturated fatty acid. It has the role of plant metabolite . It is a conjugate acid of behenate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid .
The molecule C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@]1(O)CO C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@]1(O)CO is A dTDP-sugar having dihydrostreptose as the sugar component. It is a conjugate acid of dTDP-L-dihydrostreptose(2-) . It is also related to or classified as dTDP-sugar  .
The molecule [H][C@@]12C[C@@]3(C)CCCC(=C)[C@]3([H])C[C@]1([H])C(=C)C(=O)O2 [H][C@@]12C[C@@]3(C)CCCC(=C)[C@]3([H])C[C@]1([H])C(=C)C(=O)O2 is A sesquiterpene lactone of the eudesmanolide group. It has been isolated from Inula helenium. It has the role of antifungal agent . It has the role of apoptosis inducer . It has the role of plant metabolite . It is also related to or classified as sesquiterpene lactone , eudesmane sesquiterpenoid .
The molecule C=1(CCNC(CC[NH3+])=O)C=CC(=C(C1)O)O C=1(CCNC(CC[NH3+])=O)C=CC(=C(C1)O)O is conjugate acid of beta-alanyl-dopamine; major microspecies at pH 7.3. It is also related to or classified as beta-alanine derivative .
The molecule CC1=CC(=NO1)C(=O)NC2=NOC(=C2)C CC1=CC(=NO1)C(=O)NC2=NOC(=C2)C is 5-methyl-N-(5-methyl-3-isoxazolyl)-3-isoxazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .
The molecule NC[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(=O)OCc2ccccc2)cc1 NC[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(=O)OCc2ccccc2)cc1 is the benzyl ester of cetraxate. It is also related to or classified as cetraxates , benzyl ester .
The molecule CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O is a beta-D-glucosylceramide where the ceramide N-acyl group is specified as hexacosanoyl. It has a role as a mouse metabolite. It derives from a hexacosanoic acid.
The molecule CN(C)C/C=C/C(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)O[C@H]4CCOC4 is a quinazoline compound having a 3-chloro-4-fluoroanilino group at the 4-position, a 4-dimethylamino-trans-but-2-enamido group at the 6-position, and an (S)-tetrahydrofuran-3-yloxy group at the 7-position. Used (as its dimaleate salt) for the first-line treatment of patients with metastatic non-small cell lung cancer. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of quinazolines, a member of furans, an organofluorine compound, an enamide, an aromatic ether, a tertiary amino compound, a member of monochlorobenzenes and a secondary carboxamide.
The molecule C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O is a heparin disaccharide that is 6-O-sulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by 2-O-sulfo-alpha-L-idopyranuronic acid. Sequence: IdoA(2-OSO3)-GlcN(6-OSO3). It is a heparin disaccharide, an oligosaccharide sulfate and an amino disaccharide.
The molecule O=C(C=1C=NN(C1C)C(C)C(C)C)N(C=2C=NN=CC2)CC O=C(C=1C=NN(C1C)C(C)C(C)C)N(C=2C=NN=CC2)CC is dimpropyridaz. It has the role of insecticide . It is also related to or classified as organic molecular entity .
The molecule NC(=[NH2+])NCCC[C@@H]([NH3+])C(O)=O NC(=[NH2+])NCCC[C@@H]([NH3+])C(O)=O is D-argininium(2+). It is a conjugate acid of D-argininium(1+) . It is also related to or classified as argininium(2+)  .
The molecule OC[C@@H](O)CS([O-])(=O)=O OC[C@@H](O)CS([O-])(=O)=O is an organosulfonate oxoanion resulting from the removal of a proton from the sulfonic acid group of (2R)-3-sulfopropanediol. It is also related to or classified as 3-sulfopropanediol(1-)  .
The molecule CC1=C(SC2=C1C(=NC(=N2)C)SC3CCOC3=O)C CC1=C(SC2=C1C(=NC(=N2)C)SC3CCOC3=O)C is 3-[(2,5,6-trimethyl-4-thieno[2,3-d]pyrimidinyl)thio]-2-oxolanone. It is also related to or classified as thienopyrimidine  . It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .
The molecule C(=C1C(N=C(S1)NC=2C=C(C(=CC2)Cl)C(=O)O)=O)(C=3OC(=CC3)C4=CC(=C(C=C4[N+]([O-])=O)C)C)[H] C(=C1C(N=C(S1)NC=2C=C(C(=CC2)Cl)C(=O)O)=O)(C=3OC(=CC3)C4=CC(=C(C=C4[N+]([O-])=O)C)C)[H] is A member of the class of furans that in which the furan ring is substituted by a (2-amino-4-oxo-1,3-thiazol-5(4H)-ylidene)methyl group at position 2 and a 4,5-dimethyl-2-nitrophenyl group at position 5, and i which the amino substituent of the thiazolone has been substituted by a 3-carboxy-4-chlorophenyl group. It is a direct activator of the alpha-subunit of AMP-activated protein kinase (5' adenosine monophosphate-activated protein kinase, AMPK). It has the role of protein kinase agonist . It is also related to or classified as aminobenzoic acid , furans , C-nitro compound , 1,3-thiazoles , biaryl , monochlorobenzenes .
The molecule C1=CC=C(C=C1)C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=CC=C5.C1=CC=C(C=C1)C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=CC=C5.C1=CC=C(C=C1)C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=CC=C5.[Ru+2] is a ruthenium coordination entity consisting of ruthenium(II) bound to three 4,7-diphenyl-1,10-phenanthroline units. It has a role as a fluorochrome.
The molecule CCCCOC1=CC=C(C=C1)C(=O)CCN2CCCCC2 is n-Ethylpiperidine in which one of the hydrogens attached to the methyl group is substituted by a 4-butoxybenzoyl group. It has a role as a topical anaesthetic. It is a member of piperidines and an aromatic ketone.
The molecule C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O is an oxonium betaine that is the conjugate base of cyanidin 3-O-beta-D-galactoside, arising from regioselective deprotonation of the 5-hydroxy group. Major structure at pH 7.3 It derives from a cyanidin cation. It is a conjugate base of a cyanidin 3-O-beta-D-galactoside. It is a conjugate acid of a cyanidin 3-O-beta-D-galactoside(1-).
The molecule C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4 C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4 is N-[(3S,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]-2-phenylacetamide. 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)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN3CCOCC3 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)CN3CCOCC3 is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-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 [H]C(=O)CCS(O)(=O)=O [H]C(=O)CCS(O)(=O)=O is an organosulfonic acid that is propanal substituted by a sulfo group at position 3. It has the role of bacterial metabolite . It is a conjugate acid of 3-oxopropane-1-sulfonate . It is also related to or classified as organosulfonic acid  . It is also related to or classified as alpha-CH2-containing aldehyde  .
The molecule C1=CC=C(C=C1)COCC2=CC=CC=C2 is a benzyl ether in which the oxygen atom is connected to two benzyl groups. It has a role as a metabolite.
The molecule CC(CCCC(=O)O)O is a medium-chain fatty acid that is hexanoic acid substituted at position 5 by a hydroxy group. It has a role as a human urinary metabolite. It is an (omega-1)-hydroxy fatty acid and a medium-chain fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 5-hydroxyhexanoate.
The molecule CCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O is a N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 15 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
The molecule C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC[C@@H]4C(=C([C@H]5[C@@H](O4)NC6=C(N5)C(=O)NC(=N6)N)S)[S-])O)O)N is an organophosphate oxoanion that is molybdopterin adenine dinucleotide protonated to pH 7.3. It is a conjugate base of a molybdopterin adenine dinucleotide.
The molecule CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)OC[C@H]1C)C)OC)C CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)OC[C@H]1C)C)OC)C is 1-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5 CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5 is (6R,7S,8R)-4-[1,3-benzodioxol-5-yl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methylbut-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(N1C=2C(=NC3=C1C=C(C(=C3)C)C(=O)O)C(NC(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)O C(N1C=2C(=NC3=C1C=C(C(=C3)C)C(=O)O)C(NC(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)O is A flavin mononucleotide that is FMN in which the 8-methyl group has been oxidised to the corresponding carboxylic acid. Its functional parent is FMN . It is a conjugate acid of 8-carboxy-8-demethylriboflavin 5'-phosphate(4-) . It is also related to or classified as flavin mononucleotide , ribitol phosphate , aromatic carboxylic acid .
The molecule C(/C(=C/C(=O)C(=O)[O-])/C(=O)[O-])C(=O)[O-] is a tricarboxylic acid trianion resulting from the deprotonation of all three carboxy groups of(2Z)-4-oxobut-2-ene-1,2,4-tricarboxylate, The major species at pH 7.3. It is a conjugate base of a (2Z)-4-oxobut-2-ene-1,2,4-tricarboxylic acid.
The molecule CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)[NH+](C)C)O)(C)O)C)C)O)C is an erythromycin cation that is the conjugate acid of erythromycin B, arising from protonation of the tertiary amino group on the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue; major species at pH 7.3.
The molecule COC1=C(C(=C(C2=C1C(=O)CC(O2)C3=CC=C(C=C3)O)OC)OC)OC is a methoxyflavanone that is flavanone substituted by methoxy groups at positions 5, 6, 7 and 8 and a hydroxy group at position 4'. It is a methoxyflavanone, a monohydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a flavanone.
The molecule CCCCCCCCCCCC(O)CC(=O)O[C@@H]1[C@@H](N)C(O[C@H](CO)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O CCCCCCCCCCCC(O)CC(=O)O[C@@H]1[C@@H](N)C(O[C@H](CO)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O is A UDP-amino sugar having 3-O-(3-hydroxytetradecanoyl)-D-glucosamine as the amino sugar component. Its functional parent is UDP-D-glucosamine . It is a conjugate acid of UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine(1-) . It is also related to or classified as UDP-amino sugar .
The molecule N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O is 3,3'-diiodo-L-thyronine. It has the role of human metabolite . It is also related to or classified as 3,3'-diiodothyronine  .
The molecule [Na+].O=S(=O)(C([C@H](C[C@H]1C(NCC1)=O)NC([C@H](CC(C)C)NC(=O)OC2CCN(CC2)C(=O)OC(C)(C)C)=O)O)[O-] [Na+].O=S(=O)(C([C@H](C[C@H]1C(NCC1)=O)NC([C@H](CC(C)C)NC(=O)OC2CCN(CC2)C(=O)OC(C)(C)C)=O)O)[O-] is Sodium;(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate. It has the role of anticoronaviral agent . It is also related to or classified as leucine derivative .
The molecule C1=CC=C(C=C1)CNC2=NC(=NC3=CC=CC=C32)NCC4=CC=CC=C4 C1=CC=C(C=C1)CNC2=NC(=NC3=CC=CC=C32)NCC4=CC=CC=C4 is dBeQ is a selective, potent, reversible, and ATP-competitive p97 inhibitor (Selleckchem). It is also related to or classified as organic molecular entity .
The molecule OC[C@]1(O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O)OP(O)(O)=O OC[C@]1(O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O)OP(O)(O)=O is A D-fructofuranose 2,6-bisphosphate with a beta-configuration at the anomeric centre. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is beta-D-fructofuranose . It is a conjugate acid of beta-D-fructofuranose 2,6-bisphosphate(4-) . It is also related to or classified as D-fructofuranose 2,6-bisphosphate  .
The molecule CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=NC=CN=C3)C CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=NC=CN=C3)C is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-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 C/C(=C\\C=C\\C=C(\\C=C\\C=C(\\C=C\\C=C(\\C(=O)[O-])/C)/C)/C)/C=C/C=C(/C=C/C=C(/C(=O)[O-])\\C)\\C is a dicarboxylic acid dianion derived from 4,4'-diapolycopen-4,4'-dioic acid. Major structure at pH 7.3, It is a conjugate base of a 4,4'-diapolycopenedioic acid.
The molecule CCCCC[C@@H](/C=C/[C@@H]1[C@H](C=CC1=O)C/C=C\\CCCC(=O)[O-])O is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin J2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin J2.
The molecule C[C@H]1C[C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O)O)O is an amino trisaccharide consisting of 4,6-dideoxy-alpha-L-xylo-hexopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc.
The molecule S([C@]1(NC(=O)[C@](O)(C(C)C)NC1=O)CC=2C3=C(C=CC=C3)NC2)C S([C@]1(NC(=O)[C@](O)(C(C)C)NC1=O)CC=2C3=C(C=CC=C3)NC2)C is Polanrazine D. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule OCC(O)CS([O-])(=O)=O OCC(O)CS([O-])(=O)=O is an organosulfonate oxoanion that is the conjugate base of 3-sulfolactaldehyde, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as alkanesulfonate oxoanion  .
The molecule [H][C@]12CC[C@@H](C)[C@@]1([H])[C@H](O)OC=C2C [H][C@]12CC[C@@H](C)[C@@]1([H])[C@H](O)OC=C2C is A lactol that is (+)-iridodial lactol in which the configuration of the carbon at position 7 is inverted from S to R.  It is also related to or classified as lactol  . It is also related to or classified as monoterpenoid .
The molecule C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CCCCC3 C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CCCCC3 is N-[(4S,7R,8S)-5-(cyclohexylmethyl)-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 C1=CC=C2C(=C1)C(=C(C(=O)C2=O)CCO)[O-] is an organic anion that is the monoanion obtained by the deprotonation of the 2-hydroxy group of 2-hydroxy-3-(2-hydroxyethyl)naphthalene-1,4-dione. It is a conjugate base of a 2-hydroxy-3-(2-hydroxyethyl)naphthalene-1,4-dione.
The molecule C(N1C=2C(=NC3=C1C=C(C(=C3)C)C(=O)[O-])C([N-]C(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)[O-] C(N1C=2C(=NC3=C1C=C(C(=C3)C)C(=O)[O-])C([N-]C(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)[O-] is an organophosphate oxoanion obtained by deprotonation of the phosphate, carboxy and 3-imido groups of 8-formyl-8-demethylriboflavin 5'-phosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).  It is also related to or classified as aromatic carboxylate  . It is also related to or classified as organophosphate oxoanion .