mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1CC2=C(C(=CC(=C2C(=N1)C)OC)OC)C3=C4C=C(C=C(C4=C(C=C3)OC)OC)C</smiles> is an isoquinoline alkaloid that is (3S)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline substituted by a 4,5-dimethoxy-7-methylnaphthalen-1-yl group at position 5. It is isolated from the leaves of Ancistrocladus tanzaniensis and exhibits antiplasmodial, antileishmanial and antitrypanocidal activities. It has a role as a metabolite, an antileishmanial agent, an antiplasmodial drug and a trypanocidal drug. It is an aromatic ether, an isoquinoline alkaloid, a methoxynaphthalene, a member of methylnaphthalenes, a biaryl and a member of isoquinolines.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC4=CC=CC=C4C=C3)[C@@H](C)CO</smiles> is N-[[(8S,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-naphthalenyl ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCN(C[C@@H]1[C@H]([C@H](N1)CO)C2=CC=C(C=C2)C=CC)C(=O)CN3CCOCC3</smiles> is LSM-41007. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)(C)C1=NC2=C(N1)C3=C(C=C(C=C3)F)C4=C2C=CNC4=O</smiles> is an organic heterotetracyclic compound that is 1,6-dihydrobenzo[h]imidazo[4,5-f]isoquinolin-7-one bearing additional tert-butyl and fluoro substituents at positions 2 and 9 respectively. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is an organic heterotetracyclic compound and an organofluorine compound.
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)CC3=CC=NC=C3)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-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>C([C@@H](C(=O)O)N)C(C(=O)O)O</smiles> is an amino dicarboxylic acid that is L-glutamic acid substituted by a hydroxy group at position 4. It is an amino dicarboxylic acid, a secondary alcohol, a non-proteinogenic L-alpha-amino acid and a hydroxy-L-glutamic acid. It is a conjugate acid of a 4-hydroxy-L-glutamate(1-).
The molecule <smiles>O1C(C(O)C(O)C(O)C1CO)C2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C(=C(O)C=C2O)C(=O)CCC4=CC(O)=CC=C4</smiles> is 6-{3,5-dihydroxy-2-[3-(3-hydroxyphenyl)propanoyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(C)[C@@H](C(=O)NC(CC(=O)OC)C1=CC=C(C=C1)Cl)NC(=O)OC(C)C</smiles> is a diastereoisomeric mixture of L-(R)- and L-(S)-valifenalate. An anti-peronosporic fungicide, it is used to control mildew in many crops including grapes, potatoes and tomatoes. It has a role as an antifungal agrochemical. It is a diastereoisomeric mixture and an acylamino acid fungicide. It contains a L-(R)-valifenalate and a L-(S)-valifenalate.
The molecule <smiles>CCC(C)C(=O)O[C@@]12C[C@H]([C@]3([C@H]([C@@H]1C2(C)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)COC(=O)C)O)C</smiles> is a phorbol ester that is 12-deoxyphorbol in which the hydroxy groups at positions 13 and 20 have been converted to their respective 2-methylbutanoate and acetate esters. It has a role as a plant metabolite. It is a phorbol ester, a butyrate ester, an acetate ester and a tertiary alpha-hydroxy ketone.
The molecule <smiles>O[As](O)(=O)c1ccc(cc1)[N+]#N</smiles> is the aromatic diazonium ion corresponding to (p-aminophenyl)arsonic acid (arsanilic acid). It is also related to or classified as organoarsenic compound, aromatic diazonium ion.
The molecule <smiles>C([C@H]([C@@H]([C@H](C=O)O)O)O)OP(=O)(O)O</smiles> is a xylose phosphate that is D-xylose carrying a phosphate group at position 5. It has a role as a bacterial metabolite. It derives from an aldehydo-D-xylose.
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=O)/C)/C)C</smiles> is an apo carotenoid triterpenoid that is 4,4'-diapolycopene in which one of the terminal methyl groups has been replaced by a formyl group. It has a role as a bacterial metabolite. It is an enal and an apo carotenoid triterpenoid. It derives from a hydride of a 4,4'-diapolycopene.
The molecule <smiles>CN1CC[C@@]23[C@@H]4NC5=CC=CC=C5[C@@]2([C@@H]1NC6=CC=CC=C36)CCN4C</smiles> is the principal alkaloid of the plant family Calycanthaceae. It is a calycanthaceous alkaloid, an aminal and an organonitrogen heterocyclic compound. It derives from a hydride of a calycanine.
The molecule <smiles>CCNC1=NC(=O)NC(=N1)NC(C)C</smiles> is a monohydroxy-1,3,5-triazine that is atrazine in which the chloro group has been replaced by a hydroxy group. It has a role as a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a monohydroxy-1,3,5-triazine. It derives from an atrazine.
The molecule <smiles>C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N</smiles> is a 1-ribosylimidazolecarboxamide in which the carboxamide group is situated at position 4 of the imidazole ring, which is further substituted at position 5 by an amino group. A purine nucleoside analogue and activator of AMP-activated protein kinase, it is is used for the treatment of acute lymphoblastic leukemia and is reported to have cardioprotective effects. It has a role as a platelet aggregation inhibitor and an antineoplastic agent. It is an aminoimidazole, a nucleoside analogue and a 1-ribosylimidazolecarboxamide.
The molecule <smiles>C1=CC(=C[N+](=C1)[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)OP(=O)([O-])[O-])O)O)O)C(=O)N</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of alpha-NADP(+); major species at pH 7.3. It is a conjugate base of an alpha-NADP(+).
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=CC=C4)=O)[O-])[C@@H](O)[C@H]3O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of benzoyl-AMP; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>COC(=O)[C@@H](N)CC(C)C</smiles> is the methyl ester of L-leucine.  It is also related to or classified as methyl ester . It is also related to or classified as alpha-amino acid ester . It is also related to or classified as L-leucine derivative.
The molecule <smiles>CC/C(=C(\\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3</smiles> is a tertiary amino compound and a stilbenoid. It has a role as an estrogen receptor antagonist, a bone density conservation agent, an estrogen receptor modulator, an estrogen antagonist, an angiogenesis inhibitor, an EC 2.7.11.13 (protein kinase C) inhibitor, an EC 1.2.3.1 (aldehyde oxidase) inhibitor and an antineoplastic agent. It derives from a hydride of a stilbene.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)N=N2)[C@@H](C)CO</smiles> is (8R,9S)-9-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C=C1)[C@H](CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-amino-1,3-thiazol-4-ylacetic acid with the anilino group of (1R)-2-{[2-(4-aminophenyl)ethyl]amino}-1-phenylethanol. Used for the treatment of overactive bladder syndrome. It has a role as a beta-adrenergic agonist. It is a member of 1,3-thiazoles, an aromatic amide, a member of ethanolamines and a monocarboxylic acid amide.
The molecule <smiles>C(C[NH3+])CCC[NH2+]CC([C@@H](CO)OP([O-])([O-])=O)=O</smiles> is N-(3-O-phospho-D-erythrulosyl)-cadaverine. Its functional parent is cadaverine(2+). It is also related to or classified as zwitterion .
The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)C4=CC=CC=C4N)O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 2-aminobenzoylacetyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-aminobenzoylacetyl-CoA.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-beta1-2-Ins-1-P-Cer(d18:0/24:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d18:0/24:0)(2-).
The molecule <smiles>CCCCCC/C=C/C=C\\CCCCCCCC(=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</smiles> is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,11E)-octadecadienoic acid. It derives from a 9-cis,11-trans-octadecadienoic acid. It is a conjugate acid of a (9Z,11E)-octadecadienoyl-CoA(4-).
The molecule <smiles>C1[C@H]2[C@H]([C@H](N2C(=O)CN1S(=O)(=O)CC3=CC=CC=C3)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5</smiles> is (6R,7R,8S)-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-4-(phenylmethyl)sulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC</smiles> is a phthalate ester that is the dipentyl ester of benzene-1,2-dicarboxylic acid. It has a role as a plasticiser. It is a phthalate ester and a diester. It derives from a pentan-1-ol.
The molecule <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)CCCN2C(=CN=N2)CO1)[C@@H](C)CO)C</smiles> is (8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(propyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C[NH3+])CCC[NH2+]CC([C@@H](CO)O)=O</smiles> is N-(D-erythrulosyl)-cadaverine(2+). Its functional parent is D-erythrulose. Its functional parent is cadaverine(2+). It is also related to or classified as secondary ammonium ion . It is also related to or classified as primary ammonium ion .
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is GTP. It has the role of uncoupling protein inhibitor. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of GTP(3-). It is also related to or classified as purine ribonucleoside 5'-triphosphate, guanosine 5'-phosphate.
The molecule <smiles>CCCCNC(=O)[C@H](CS)NC(=O)/C(=N\\OC)/C1=CC=CO1</smiles> is a monocarboxylic acid amide obtained by formal condensation between N-butyl-L-cysteinamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid. It is a member of furans, an oxime O-ether, a monocarboxylic acid amide and a L-cysteine derivative.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> is 1-[(3R,9S,10S)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[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)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is an ionic phospholipid obtained by deprotonation of the phosphate OH groups of 1-archaetidyl-1D-myo-inositol 3-phosphate. It is a conjugate base of a 1-archaetidyl-1D-myo-inositol 3-phosphate.
The molecule <smiles>C1=CC(=C2C(=C1)N=NS2)C(=O)S</smiles> is a benzothiadiazole that is 1,2,3-benzothiadiazole in which the hydrogen at position 7 is replaced by a sulfanylcarbonyl group. It is used (particularly as its S-methyl thioester) as a fungicide and plant activator. It has a role as a plant activator and an antifungal agrochemical.
The molecule <smiles>O1C(C(O)C(O)C(O)C1CO)C2=C(O)C(=C(O)C=C2O)C(=O)CCC3=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=CC=C3</smiles> is 3,4,5-trihydroxy-6-[3-(3-oxo-3-{2,4,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}propyl)phenoxy]oxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=CN=C4)=O)[O-])[C@@H](O)[C@H]3O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of nicotinyl-AMP; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>O=C(OC)[C@@H]([C@@H](OC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(COC(=O)C)C)C)C(=O)O)CC(=O)O</smiles> is Cryptoporic acid P. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CC1=CC(=O)CC(C1(/C=C/C(C)O)O)(C)C</smiles> is a fenchane monoterpenoid that is 3,5,5-trimethylcyclohex-2-en-1-one substituted by a hydroxy and a (1E)-3-hydroxybut-1-en-1-yl group at position 4. It has a role as a plant metabolite.
The molecule <smiles>C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)N[C@H](C([O-])=O)CC1=CC=CC=C1</smiles> is N-DHA-L-phenylalanine(1-). Its functional parent is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is also related to or classified as N-(fatty acyl)-L-phenylalanine(1-) .
The molecule <smiles>C1[C@@H]([C@H](OC2=C1C=CC(=C2)O)C3=CC(=C(C=C3)O)O)O</smiles> is a tetrahydroxyflavan that is (2S)-flavan substituted by hydroxy groups at positions 3, 7, 3' and 4'. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a plant metabolite. It is a tetrahydroxyflavan and a catechin. It derives from a hydride of a (2S)-flavan.
The molecule <smiles>C([C@@H](C([O-])=O)[NH3+])CCC[NH2+]CC([C@@H](CO)OP([O-])([O-])=O)=O</smiles> is N(6)-(3-O-phospho-D-erythrulosyl)-L-lysinium zwitterion. Its functional parent is L-lysinium(1+). It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>C[C@H]([C@H]1C(=O)N[C@H](C2=NC(=CS2)C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C(=O)N1)C(C)C)C(C)C)C(C)C)O</smiles> is a homodetic cyclic peptide that consists of L-valine and L-threonine as the amino acid residues. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle.
The molecule <smiles>C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)Br</smiles> is a pyrimidine ribonucleoside 5'-monophosphate having 5-bromouracil as the pyrimidine component. It is a pyrimidine ribonucleoside 5'-monophosphate and an organobromine compound. It derives from a uridine 5'-monophosphate.
The molecule <smiles>[H][C@](O)(C([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)C([O-])=O</smiles> is A mannarate(2-) that is the dianion obtained by the deprotonation of the carboxy groups of L-mannaric acid. It is also related to or classified as mannarate(2-) .
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@H]34</smiles> is a 3-oxo Delta(4)-steroid that is estr-4-en-3-one substituted by a beta-hydroxy group at position 17. It has a role as a human metabolite. It is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and an anabolic androgenic steroid. It derives from a hydride of an estrane.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N</smiles> is a sixteen membered polypeptide consisting of Ala, Leu, Trp, Lys, Asn, Met, Leu, Lys, Gly, Ile, Gly, Lys, Leu, Ala, Gly and Lys-NH2 residues joined in sequence. A fragment of the amphibian skin peptide dermaseptin s3 It is a polypeptide and a peptidyl amide.
The molecule <smiles>C([C@@H](C([O-])=O)[NH3+])CCC[NH2+]CC([C@@H](CO)O)=O</smiles> is N(6)-(D-erythrulosyl)-L-lysinium zwitterion. Its functional parent is D-erythrulose. Its functional parent is L-lysinium(1+). It is also related to or classified as amino-acid cation.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a phosphatidylcholine 32:2 in which both phosphatidyl acyl groups are specified as palmitoleoyl. It has a role as a mouse metabolite. It derives from a palmitoleic acid.
The molecule <smiles>C(CC(=O)O)C(=O)CC(=O)O</smiles> is an oxo dicarboxylic acid consisting of adipic acid having a single oxo group at the 3-position. It has a role as a bacterial xenobiotic metabolite and a human metabolite. It derives from an adipic acid. It is a conjugate acid of a 3-oxoadipate(2-).
The molecule <smiles>C1=C(C=C(C(=C1I)O)I)C#N</smiles> is a nitrile that is benzonitrile substituted by a hydroxy group at position 4 and iodo groups at positions 3 and 5. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a nitrile and an iodophenol.
The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=CC=C4F</smiles> is (8R,9R,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-N-(2-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[NH+]1C[C@H]2[C@H](C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24</smiles> is an organic cation that is the conjugate acid of (S,S)-asenapine, obtained by protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S,S)-asenapine. It is an enantiomer of a (R,R)-asenapine(1+).
The molecule <smiles>[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45</smiles> is A morphinane alkaloid that is a highly potent opiate analgesic psychoactive drug. Morphine acts directly on the central nervous system (CNS) to relieve pain but has a high potential for addiction, with tolerance and both physical and psychological dependence developing rapidly. Morphine is the most abundant opiate found in Papaver somniferum (the opium poppy). It has the role of geroprotector. It has the role of opioid analgesic. It has the role of vasodilator agent. It has the role of xenobiotic. It has the role of anaesthetic. It has the role of mu-opioid receptor agonist. It has the role of plant metabolite. It has the role of environmental contaminant. It has the role of drug allergen. It is also related to or classified as morphinane alkaloid, organic heteropentacyclic compound, tertiary amino compound.
The molecule <smiles>CC(N)Cc1c[nH]c2ccccc12</smiles> is A tryptamine derivative having a methyl substituent at the alpha-position. It is also related to or classified as tryptamines.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a CDP-diacylglycerol in which both phosphatidyl acyl groups are specified as arachidonoyl. It is a CDP-diacylglycerol and an arachidonic acid. It is a conjugate acid of a CDP-1,2-diarachidonoyl-sn-glycerol(2-).
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N</smiles> is a guanosine bisphosphate having a diphosphate at the 3'-position and a triphosphate at the 5'-position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a guanosine bisphosphate and a guanosine 5'-phosphate. It is a conjugate acid of a guanosine 3'-diphosphate 5'-triphosphate hexaanion.
The molecule <smiles>CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)CO</smiles> is an alkaloid of the ergoline family that occurs as a minor constituent in some species of fungi and in the morning glory family of plants. Its structure is that of ergoline with a methyl group at N-6 and a beta-hydroxymethyl substituent at C-8.
The molecule <smiles>[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C</smiles> is fludrocortisone. It has the role of anti-inflammatory drug. It has the role of adrenergic agent.    It is also related to or classified as 11beta-hydroxy steroid .  It is also related to or classified as 3-oxo-Delta(4) steroid .  It is also related to or classified as C21-steroid . It is also related to or classified as mineralocorticoid, 17alpha-hydroxy steroid, 21-hydroxy steroid, 20-oxo steroid, fluorinated steroid.
The molecule <smiles>NC(CSCC(N)C(O)=O)C(O)=O</smiles> is an alanine derivative in which two alanine residues are linked on their beta-carbons by a thioether linkage. It has the role of bacterial metabolite. It is also related to or classified as organic sulfide . It is also related to or classified as alanine derivative, non-proteinogenic alpha-amino acid.
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)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4O[C@H]5[C@@H]([C@H](O[C@H]([C@H]5O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)CO[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)CO)O)O)CO)O)O)O)O</smiles> is a branched amino octasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-glucosamine residues linked respectively (2->6), (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannosyl residue of which is also linked (1->6) a further alpha-D-mannosyl residue. It has a role as an epitope. It is an amino octasaccharide and a glucosamine oligosaccharide.
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-[(5R,6S,9R)-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>CCC(C)C/C=C/C(C)C</smiles> is an alkene that is (3E)-oct-3-ene substituted by methyl groups at positions 2 and 6. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
The molecule <smiles>C(C[NH3+])CCC[NH2+]CC([C@@H]([C@@H](CO)O)OP([O-])([O-])=O)=O</smiles> is N-(3-O-phospho-D-ribulosyl)-cadaverine. Its functional parent is cadaverine(2+). It is also related to or classified as zwitterion .
The molecule <smiles>CCC(C(C)O)C(=O)O</smiles> is a 3-hydroxy monocarboxylic acid that is butyric acid substituted at positions 2 and 3 by ethyl and hydroxy groups respectively. It is a 3-hydroxy monocarboxylic acid and a secondary alcohol.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3R,9S,10R)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2R)-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]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.