mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@]4(OC[C@@]13[C@@]4([H])[C@@H](OC(=O)CC(C)C)C(=O)O2)C(=O)OC</smiles> is A quassinoid consisting of a heteropentacyclic skeleton containing a delta-lactone moiety which is substituted at the alpha-carbon by a 3-methylbutanoyloxy group. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as delta-lactone . It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as methyl ester .    It is also related to or classified as enone . It is also related to or classified as enoate ester . It is also related to or classified as triol, cyclic ether, organic heteropentacyclic compound, quassinoid.
The molecule <smiles>C1C(CN(C1=O)CCC2=CC=CC=C2)C(=O)O</smiles> is 5-oxo-1-(2-phenylethyl)-3-pyrrolidinecarboxylic acid.  It is also related to or classified as carboxylic acid . It is also related to or classified as pyrrolidinecarboxylic acid.
The molecule <smiles>CC1=CC[C@@H](C=C1)[C@@H](C)CCC=C(C)C</smiles> is 2-Methylcyclohexa-1,3-diene in which a hydrogen at the 5 position is substituted (R configuration) by a 6-methyl-hept-5-en-2-yl group (S configuration). It is a sesquiterpene found in the dried rhizomes of Indonesian ginger, Zingiber officinale. It is a sesquiterpene and a cyclohexadiene. It is an enantiomer of an ent-zingiberene.
The molecule <smiles>N1=C2C(C=C(C=C2)C3=CN=CC=C3)=C4C(=C1)N(C(N4C5=CC=C(C=C5)N6C=CC=C6)=O)C</smiles> is an imidazoquinoline that is 1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one which is substituted at positions 1, 3, and 8 by by p-(pyrrol-1-yl)phenyl, methyl, and pyridin-3-yl group, respectively. A potent and specific inhibitor of Target Of Rapamycin Complex 2 (TORC2). It has the role of protein kinase inhibitor. It is also related to or classified as phenylureas, pyridines, pyrroles, imidazoquinoline.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO</smiles> is 3-cyclohexyl-1-[[(8R,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>CC1=CC=CC=C1S(=O)(=O)N2[C@H]([C@@H]([C@H]2C#N)C3=CC=C(C=C3)C#CC4CC4)CO</smiles> is (2S,3R,4R)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CN(CC1=CC=CC=C1)C(=O)CN2C(=O)C3=CC=CC=C3S2</smiles> is a monocarboxylic acid amide obtained by the formal condensation of the carboxy group of 2-(3-oxo-1,2-benzothiazol-2-yl)acetic acid with the amino group of N-methylbenzylamine It has a role as an antifungal agent. It is a 1,2-benzisothiazole, a lactam and a monocarboxylic acid amide.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)CCCCCCC(=O)O)O</smiles> is a prostaglandins D. It has a role as a human metabolite. It is a conjugate acid of a prostaglandin D1(1-).
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=C(C=C(C=C3)OC)OC)[C@@H](C)CO</smiles> is 3-(2,4-dimethoxyphenyl)-1-[[(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]-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(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO</smiles> is N-[[(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]-N-methylmethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C(=O)N(N1)C2=CC(=C(C=C2Cl)S(=O)(=O)[O-])Cl)N=NC3=CC=C(C=C3)S(=O)(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of 2,5-dichloro-4-{5-hydroxy-3-methyl-4-[(4-sulfophenyl)diazenyl]pyrazol-1-yl}benzene-1-sulfonic acid. It is used as the erythrocyte stain in Garvey's method for elastic, fibrin and collagen as well as a substitute for martius yellow in Lendrum's MSB. It has a role as a histological dye, a food colouring and an allergen. It contains a lissamine fast yellow(2-).
The molecule <smiles>CN1C(=CC(=O)N(C1=O)C)CNC(=O)CCNC(=O)C2=CC(=CC=C2)OC</smiles> is N-[3-[(1,3-dimethyl-2,6-dioxo-4-pyrimidinyl)methylamino]-3-oxopropyl]-3-methoxybenzamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCC[C@@H](C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)C2=NC(=CO2)C(=O)N(C)C)C3=CC=CC=C3)NC(=O)[C@@H]4CC5=CC=CC=C5CN4C(=O)[C@H](C6CCN(CC6)C(=N)N)NC(=O)[C@H](CC7CCCCC7)NC(=O)C</smiles> is a synthetic six-membered oligopeptide composed of the non-natural Ac-Cha, Gpg, Tic, Nle, betaPhPro and [S(oxaz)L]-NMe2 residues coupled in sequence.
The molecule <smiles>O1C=2C(C(=CC1=O)C)=CC=C(OC(=O)C=3OC=CC3)C2</smiles> is (4-Methyl-2-oxochromen-7-yl) furan-2-carboxylate. It has the role of anticoronaviral agent. It is also related to or classified as coumarins.
The molecule <smiles>[C@@H]1([C@H]([C@@H](C=C([C@@H]1Cl)Cl)Cl)Cl)Cl</smiles> is A chlorocyclohexene that is cyclohexene which carries 5 chlorines at positions 1,3,4,5 and 6, respectively. It has (3R,4S,5S,6R) configuration. It is also related to or classified as chlorocyclohexene.
The molecule <smiles>BrCc1ccccc1</smiles> is A member of the class of benzyl bromides that is toluene substituted on the alpha-carbon with bromine. It has the role of lachrymator. It is also related to or classified as benzyl bromides.
The molecule <smiles>OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.CCOCCn1c(nc2ccccc12)N1CCCN(C)CC1</smiles> is the fumaric acid salt of emedastine containing two molecules of fumaric acid for each molecule of emedastine. A relatively selective histamine H1 antagonist, it is used for allergic rhinitis, urticaria, and pruritic skin disorders, and in eyedrops for the symptomatic relief of allergic conjuntivitis. It has the role of H1-receptor antagonist. It has the role of anti-allergic agent. It has the role of antipruritic drug. It is also related to or classified as fumarate salt.
The molecule <smiles>ClCC(=O)N1N=C(CC1C=2C=C(OC)C(OC(F)F)=CC2)C=3SC=CC3</smiles> is 1-(Chloroacetyl)-5-[4-(difluoromethoxy)-3-methoxyphenyl]-3-thien-2-yl-4,5-dihydro-1H-pyrazole. It has the role of anticoronaviral agent. It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)NC(=O)C)O</smiles> is a pentasaccharide derivative that is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc in which the mannosyl group has been glycosylated by alpha-D-mannopyranosyl groups at positions 3 and 6. It is an amino sugar and a pentasaccharide derivative. It derives from a beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc.
The molecule <smiles>CC(C)C1=CCC(C)=CC1</smiles> is one of three isomeric monoterpenes differing in the positions of their two double bonds (alpha- and beta-terpinene being the others). In gamma-terpinene the double bonds are at the 1- and 4-positions of the p-menthane skeleton. It has the role of antioxidant. It has the role of volatile oil component. It has the role of plant metabolite. It has the role of human xenobiotic metabolite. It is also related to or classified as monoterpene . It is also related to or classified as cyclohexadiene .
The molecule <smiles>CC1=C2CC(=O)O[C@H]([C@@]2(CC[C@@H]1[C@@]3([C@H](C(O[C@H]3CC(=O)O)(C)C)CC(=O)O)CO)C)C4=COC=C4</smiles> is a limonoid, a lactone, a dicarboxylic acid, a member of furans and a primary alcohol. It is a conjugate acid of a deoxylimononate D-ring-lactone(2-).
The molecule <smiles>CCOC(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)COC(=O)CNS(=O)(=O)C3=CC=C(C=C3)NC(=O)C</smiles> is 2-[(4-acetamidophenyl)sulfonylamino]acetic acid [7-(ethoxycarbonylamino)-2-oxo-1-benzopyran-4-yl]methyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>[H][C@]1(OC(=O)CCCCCCCCCCCCC)C=C[C@@]2([H])[C@H]3Cc4ccc(OCc5ccccc5)c5O[C@]1([H])[C@]2(CCN3C)c45</smiles> is the 3-O-benzyl and 6-myristyl derivative of morphine, for which it is a prodrug. Myrophine is almost invariably used as the hydrochloride. It has the role of opioid analgesic. It has the role of prodrug. Its functional parent is morphine.  It is also related to or classified as tetradecanoate ester . It is also related to or classified as benzyl ether.
The molecule <smiles>BrC=1C=C(C(OC(=O)C=2OC=CC2)=CC1)C(=O)/C=C/C=3C(F)=CC=CC3</smiles> is 4-Bromo-2-[3-(2-fluorophenyl)acryloyl]phenyl 2-furoate. It has the role of anticoronaviral agent. It is also related to or classified as aromatic compound.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=NC6=C5N=C(NC6=O)N)O</smiles> is a single-stranded DNA oligonucleotide comprising two 2'-deoxyguanosine residues connected by a 3'->5 linkage and with a phosphoric group at the 5'-terminus. It has a role as a Mycoplasma genitalium metabolite. It is a single-stranded DNA oligonucleotide and a 5'-phospho-(3'->5')-dinucleotide.
The molecule <smiles>[H][C@@]1(O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> is an amino tetrasaccharide and epitope consisting of L-glycero-alpha-D-manno-heptopyranose having a lactosyl moiety attached at the 3-position via an alpha-linkage and an alpha-N-acetylglucosaminyl residue at the 2-position. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
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 (4S,7S,8S)-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@@H]([C@@H](/C=C/CCCCCCCC/C=C\CCC)O)(COP(OCC[N+](C)(C)C)(=O)[O-])NC(=O)CCCCCCC/C=C\CCCCCCCC</smiles> is A sphingomyelin 36:3 in which the fatty acyl and sphingoid portions are specified as oleoyl and (4E,14Z)-sphingadienine respectively. Its functional parent is oleic acid. Its functional parent is sphinga-4E,14Z-dienine. It is also related to or classified as sphingomyelin 36:3 .
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)[O-])OC)CO)O)O)O)O)O</smiles> is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 7-O-methylvitexin 2''-O-beta-L-rhamnoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a plant metabolite. It is a conjugate base of a 7-O-methylvitexin 2''-O-beta-L-rhamnoside.
The molecule <smiles>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</smiles> is N-[(4S,7R,8S)-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 <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CCC3=CC=CC=C3)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-phenylethyl)-11-oxa-3,8-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>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OCC(C(=O)[O-])O)O)O)N</smiles> is trianion of 3-ADP-glyceric acid arising from deprotonation of phosphate and carboxy groups; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 3-ADP-glyceric acid.
The molecule <smiles>C/C(=C\\C=O)/CC/C=C(\\C)/C=O</smiles> is a monoterpenoid that is geranial bearing an oxo substituent at position 8. It is a monoterpenoid, a dialdehyde and an enal.
The molecule <smiles>CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O</smiles> is A member of the class of 1,4-benzoquinones that is 2,3-dimethoxybenzoquinone which has been substituted at positions 5 and 6 by decyl and methyl groups. It has the role of cofactor. Its functional parent is 6-decylubiquinol. It is also related to or classified as 1,4-benzoquinones .
The molecule <smiles>C(N1[C@H](C(N[C@H](C(N2[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC(=O)O)C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N3[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)O)CCC(=O)N)=O)CC(C)C)=O)CC4=CC=C(O)C=C4)=O)CCC(=O)O)=O)CCC(=O)O)=O)CCC3)=O)[C@H](CC)C)=O)CCC(=O)O)=O)CCC(=O)O)=O)CC=5C=CC=CC5)=O)CC(=O)O)=O)=O)=O)CC(=O)N)=O)CC=6N=CNC6)=O)CO)=O)CCC(=O)N)=O)CCC2)=O)CCCCN)=O)CCC1)([C@@H](NC(=O)CNC([C@@H](NC(=O)CNC([C@@H](NC([C@@H](NC([C@H]7NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC(CNC([C@@H](NC([C@@H](NC(CNC([C@@H](NC([C@@H](NC([C@H]8NC([C@@H](NC([C@@H](NC(CNC([C@@H](NC(CNC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC(CNC([C@@H](NC([C@@H](NC([C@@H](NC([C@H]9NC([C@@H](NC([C@@H](NC([C@@H](NC(CNC([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CSSC9)NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC(C)C)N)=O)[C@H](O)C)=O)CC%10=CC=C(C=C%10)O)=O)[C@H](O)C)=O)CC(=O)O)=O)=O)[C@H](O)C)=O)CCC(=O)O)=O)CO)=O)=O)CCC(=O)N)=O)CC(=O)N)=O)CC(C)C)=O)=O)CC(C)C)=O)CSSC8)=O)CCC(=O)O)=O)=O)CO)=O)CC(=O)N)=O)C(C)C)=O)CSSC7)=O)=O)CCC(=O)N)=O)=O)CC(=O)N)=O)CCCCN)=O)=O)[C@H](CC)C)=O)CC(C)C)=O)=O)CO)=O)CC(=O)O)=O)=O)CCC(=O)O)=O)CCCCN)=O)CC(=O)N)=O)CCC(=O)N)=O)=O)C(C)C)=O)[C@H](O)C)=O)CCC(=O)O)=O)[C@H](O)C)=O</smiles> is A heterodetic cyclic peptide composed of 65 amino acids joined in sequence and cyclised by three disulfide bridges between cysteine residues 6-14, 16-28 and 22-39. It is a highly specific inhibitor of thrombin and used as an anticoagulant in patients with heparin-induced thrombocytopenia. It has the role of anticoagulant. It has the role of EC 3.4.21.5 (thrombin) inhibitor. It is also related to or classified as polypeptide .  It is also related to or classified as organic disulfide . It is also related to or classified as heterodetic cyclic peptide.
The molecule <smiles>CCCCCCCCCCc1c(C)c(O)c(OC)c(OC)c1O</smiles> is A member of the class of hydroquinones that is 2,3-dimethoxyhydroquinone in which the hydrogens at positions 5 and 6 have been replaced by a methyl group and a decyl group. It is also related to or classified as hydroquinones . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)C2=C</smiles> is an organic heterotricyclic compound and guaianolide sesquiterpene lactone that is acrylic acid which is substituted at position 2 by a 4-hydroxy-3,8-bis(methylene)decahydoazulen-5-yl group and in which the hydroxy group and the carboxy group have undergone formal condensation to afford the corresponding gamma-lactone. It has a role as a metabolite, a trypanocidal drug, an antineoplastic agent, a cyclooxygenase 2 inhibitor, an antimycobacterial drug and an apoptosis inducer. It is a sesquiterpene lactone, a guaiane sesquiterpenoid, an organic heterotricyclic compound and a gamma-lactone.
The molecule <smiles>C/C(=C\\[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)[NH2+]C)/C=O</smiles> is an indole alkaloid cation that is the conjugate acid of chanoclavine-I aldehyde obtained by protonation of the secondary amino group. Major species at pH 7.3 It is a conjugate acid of a chanoclavine-I aldehyde.
The molecule <smiles>COc1cc(CCNC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O</smiles> is N-trans-feruloyl-3-methoxytyramine. It has the role of metabolite. It is also related to or classified as hydroxycinnamic acid.
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=CC=CC=N3</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-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>CN1C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-14529. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1C(=O)NCC(=O)[O-])N</smiles> is a hippurate that is the conjugate base of p-aminohippuric acid, arising from deprotonation of the carboxy group. It is a conjugate base of a p-aminohippuric acid.
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)CC3=CC=CC=C3F</smiles> is N-[(5R,6R,9S)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. 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)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(2-fluorophenyl)-3-[(5R,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1C=CN=C5)C)OC(=O)C6=CC=CC=C6)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C</smiles> is a sesquiterpene alkaloid that is isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an acetate ester, a benzoate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid.
The molecule <smiles>C1(C(O)C(CO)OC(C1O)OC=2C=CC(/C=C/C(=O)NCCC3=CC(=C(C=C3)O)OC)=CC2OC)O</smiles> is feruloyl-3-methoxytyramine glycoside. Its functional parent is N-trans-feruloyl-3-methoxytyramine. It is also related to or classified as glycoside . It is also related to or classified as hydroxycinnamic acid.
The molecule <smiles>O=C/1N[C@@H](C(=O)N(\C1=C/C2=CC=CC=C2)C)CC3=C(O)C=CC=C3</smiles> is (+)-5-hydroxydiphenylalazine A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>FC=1C=C2C(N(C(=O)C2NC(=O)C)CCN3CCOCC3)=CC1.Cl</smiles> is N-[5-Fluoro-1-(2-morpholin-4-ylethyl)-2-oxo-3H-indol-3-yl]acetamide;hydron;chloride. It has the role of anticoronaviral agent. It is also related to or classified as N-acyl-amino acid.
The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@@H]([C@@H]4O)O)C</smiles> is an androstanoid that is testosterone substituted by a beta-hydroxy group at position 16. A natural product found in Daphnia magna exposed to the biocide tributyltin. It has a role as an androgen and a Daphnia magna metabolite. It is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, an androstanoid and a 16beta-hydroxy steroid. It derives from a testosterone.
The molecule <smiles>C1(=CC=C2NC(C(C2=C1)=O)=O)I</smiles> is 5-Iodoisatin. It has the role of anticoronaviral agent. It is also related to or classified as indoles.
The molecule <smiles>CCCCCCC[C@H]1CCC(=O)O1</smiles> is gamma-undecanolactone. Its functional parent is undecanoic acid. It is also related to or classified as butan-4-olide.
The molecule <smiles>C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/[C@@]([C@@H](/C(=C/C4=C(C(=C(N4)CC5=C(C(=C1N5)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)/N3)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O</smiles> is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which three methyl groups have been introduced at positions 2, 7 and 20 of the tetrapyrrole framework. It is a conjugate acid of a precorrin-3A(7-).
The molecule <smiles>C1(NC2=CC=C(C=C2C1=O)Cl)=O</smiles> is 5-Chloro-1H-indole-2,3-dione. It has the role of anticoronaviral agent. It is also related to or classified as indoles.
The molecule <smiles>C(N1N=C(C2=C1N=CC=C2)C=3N=C(C(=CN3)C4CC4)N)C=5C=CC=CC5F</smiles> is A pyrazolopyridine that is 1H-pyrazolo[3,4-b]pyridine which is substituted by a 2-fluorobenzyl group at position 1 and by a 4-amino-5-cyclopropylpyrimidin-2-yl group at position 3. It is an activator of soluble guanylate cyclase. It has the role of vasodilator agent. It has the role of antihypertensive agent. It has the role of platelet aggregation inhibitor. It has the role of soluble guanylate cyclase activator.    It is also related to or classified as monofluorobenzenes . It is also related to or classified as aminopyrimidine, pyrazolopyridine, cyclopropanes.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C)N=N2)[C@H](C)CO</smiles> is N-[[(8R,9R)-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-methylmethanesulfonamide. 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)NS(=O)(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4R,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]-1-phenylmethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C/C(=C\\C[C@@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C)/C=C</smiles> is a diterpene derived from labdane by dehydrogenation across the C(8)-C(17), C(12)-C(13) and C(14)-C(15) bonds. It derives from a hydride of a labdane.
The molecule <smiles>CCC(C)C(=O)O[C@H]1CC[C@@H]2[C@@]([C@@H](C[C@@H]([C@]2([C@@]13CO3)COC(=O)C)OC(=O)C)C)(C)[C@@H]4C[C@H]5CC(O[C@H]5O4)O</smiles> is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as an antifeedant and a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.
The molecule <smiles>[H]C(=O)CC#C</smiles> is A butynal which has a monosubstituted triple bond. It has the role of mouse metabolite.  It is also related to or classified as alpha-CH2-containing aldehyde . It is also related to or classified as terminal acetylenic compound . It is also related to or classified as butynal.
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=NC=CS3)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-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>CSCCC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of any L-polyhomomethionine; major species at pH 7.3. It is a L-alpha-amino acid zwitterion and a sulfur-containing amino-acid anion. It is a tautomer of a L-polyhomomethionine.
The molecule <smiles>C(CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O)C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O</smiles> is a leukotriene anion obtained by deprotonation of the carboxylic acid functions of 20-hydroxy-20-oxoleukotriene B4-20-(beta-D-glucuronide); major species at pH 7.3. It is a leukotriene anion, a dicarboxylic acid dianion and a carbohydrate acid derivative anion. It is a conjugate base of a 20-hydroxy-20-oxoleukotriene B4-20-(beta-D-glucuronide).