anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C1C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)C(=O)O1 is a member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one in which all or the hydrogens attached to the benzene ring are replaced by chlorines. A fungicide used for the control of rice blast, it is not approved for use within the European Union. It has a role as a melanin synthesis inhibitor and an antifungal agrochemical. It is a propan-1-ol, a gamma-lactone, a tetrachlorobenzene and an organic heterobicyclic compound. It derives from a 2-benzofuran-1(3H)-one.
The molecule O=C1C2=C(O)C=CC=C2[C@@]3(O)CC(C[C@]14C3=C[C@@H](CC(=O)O)O[C@@H]4CCC)=O O=C1C2=C(O)C=CC=C2[C@@]3(O)CC(C[C@]14C3=C[C@@H](CC(=O)O)O[C@@H]4CCC)=O is Ruthmycin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule BrC1=CC=C(\C=C\CNCCNS(=O)(=O)C2=CC=CC3=C2C=CN=C3)C=C1 BrC1=CC=C(\C=C\CNCCNS(=O)(=O)C2=CC=CC3=C2C=CN=C3)C=C1 is A N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide in which the double bond adopts a trans-configuration. It is also related to or classified as N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide  .
The molecule C1(=CC=CC(Cl)=C1C2SCC(N2C3=NC(=CC(=N3)C4=CC=CC=C4)C)=O)Cl C1(=CC=CC(Cl)=C1C2SCC(N2C3=NC(=CC(=N3)C4=CC=CC=C4)C)=O)Cl is 2-(2,6-Dichlorophenyl)-3-(4-methyl-6-phenyl-pyrimidin-2-yl)thiazolidin-4-one. It has the role of anticoronaviral agent . It is also related to or classified as pyrimidines .
The molecule C/C=C\\1/C[N+]2=CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(C=O)C(=O)OC is a four-electron reduction will result in CHEBI:9260 It is an organic heterotetracyclic compound, a monoterpenoid indole alkaloid and a methyl ester.
The molecule C=1(/C=C/2\NC(=O)C(=C2C)C=C)NC(=C(C1C)CCC(=O)O)CC=3NC(/C=C/4\NC(C(=C4C)C=C)=O)=C(C3CCC(=O)O)C C=1(/C=C/2\NC(=O)C(=C2C)C=C)NC(=C(C1C)CCC(=O)O)CC=3NC(/C=C/4\NC(C(=C4C)C=C)=O)=C(C3CCC(=O)O)C is A biladiene that is a linear tetrapyrrole and a regioisomer of bilirubin IXalpha, in which the dipyrroles are of exovinyl type only. It is also related to or classified as dicarboxylic acid , biladienes .
The molecule CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)Cl)CC(=O)OC CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)Cl)CC(=O)OC is 2-[(2R,4aR,12aS)-8-[[(3-chlorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule [O-][N+](=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl [O-][N+](=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl is A C-nitro compound that is nitrobenzene in which every hydrogen has been replaced by a chlorine. A fungicide used on a variety of crops, including cotton, rice and seed grains, it is no longer approved for use within the European Union. It has the role of antifungal agrochemical . It is also related to or classified as C-nitro compound , pentachlorobenzenes , aromatic fungicide .
The molecule CC1=CC=C(C=C1)N2C(=O)C3C4C=CC(C3C2=O)(O4)CNC(=S)NC5=CC=C(C=C5)F CC1=CC=C(C=C1)N2C(=O)C3C4C=CC(C3C2=O)(O4)CNC(=S)NC5=CC=C(C=C5)F is 1-(4-fluorophenyl)-3-[[2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-octahydro-1H-4,7-epoxyisoindol-4-yl]methyl]thiourea. Its functional parent is delta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CC(C)C/C(=N\\O)/C(=O)O is a monocarboxylic acid that is 4-methylpentanoic acid in which both methylene hydrogens at positions 2 have been replaced by a hydroxyimino (the E-geoisomer). It is a ketoxime and a monocarboxylic acid. It derives from an isocaproic acid.
The molecule C1C2CC3CC1CC(C2)(C3)[NH3+] is an ammonium ion derivative and a member of adamantanes. It is a conjugate acid of an amantadine. It derives from a hydride of an adamantane.
The molecule C1C[C@H](C[C@@]2([C@@]1([C@@]([C@@](C=C2)(/C=C/C)[H])(\C(\O)=C/3\C(N([C@H](C3=O)CO)C)=O)C)[H])[H])C C1C[C@H](C[C@@]2([C@@]1([C@@]([C@@](C=C2)(/C=C/C)[H])(\C(\O)=C/3\C(N([C@H](C3=O)CO)C)=O)C)[H])[H])C is A member of the class of tetramic acids that is trichosetin in which the hydrogen attached to the lactam nitrogen has been replaced by a methyl group. It is produced by the filamentous fungus Fusarium heterosporum. It has the role of quorum sensing inhibitor . It has the role of antibacterial agent . It has the role of HIV-1 integrase inhibitor . It has the role of fungal metabolite . Its functional parent is trichosetin . It is a conjugate acid of equisetin(1-) .   It is also related to or classified as primary alcohol  . It is also related to or classified as enol  . It is also related to or classified as octahydronaphthalenes , tetramic acids .
The molecule CC1=C(C=CC=C1Cl)NC2=CC=CC=C2C(=O)O is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 3-chloro-2-methylphenyl group. Tolfenamic acid is used specifically for relieving the pain of migraine. It also shows anticancer activity. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an EC 2.7.1.33 (pantothenate kinase) inhibitor. It is an aminobenzoic acid, an organochlorine compound and a secondary amino compound. It derives from an anthranilic acid.
The molecule C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CNCC(=O)N4[C@@H]3CO C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CNCC(=O)N4[C@@H]3CO is (6R,7S,8S)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-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)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=NC=C3 C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=NC=C3 is 2-methoxy-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-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 CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)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)C3=NOC(=C3)C)OC[C@H]1C)C)OC)C is N-[(5R,6R,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]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CCC=CCC=CCC O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CCC=CCC=CCC is (4Z,7Z)-decadienoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as medium-chain 3-substituted propanoyl-CoA(4-)  .
The molecule CC1=NC2=CC=CC=C2C3=C(C4=CC=CC=C4N13)N CC1=NC2=CC=CC=C2C3=C(C4=CC=CC=C4N13)N is 6-methyl-12-indolo[1,2-c]quinazolinamine. It is also related to or classified as organonitrogen heterocyclic compound , organic heterotetracyclic compound .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CN3CCOCC3 C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CN3CCOCC3 is 2-methoxy-N-[(5S,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 C1=C(NC(=C1Br)Br)C(=O)NC[C@@H]2[C@H]([C@@H]([C@@]34[C@H]2[C@]5([C@H](N=C(N5)N)O[C@@H]3N=C(N4)N)O)O)CNC(=O)C6=CC(=C(N6)Br)Br is an alkaloid isolated from Stylissa massa. It has a role as an EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor, an animal metabolite and a marine metabolite. It is a member of guanidines, an alkaloid, a pyrrolecarboxamide and an organobromine compound. It is a conjugate base of a massadine(2+).
The molecule C[As](O)O is a one-carbon compound that is arsonous acid in which the hydrogen attached to arsenic is replaced by a methyl group. It has a role as a carcinogenic agent, a poison and a human xenobiotic metabolite. It is a member of arsonous acids and a one-carbon compound. It derives from an arsonous acid. It is a conjugate acid of a methylarsonite.
The molecule CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O is A beta-D-galactopyranoside having a methyl substituent at the anomeric position.  It is also related to or classified as beta-D-galactoside  . It is also related to or classified as methyl D-galactoside , monosaccharide derivative .
The molecule CC1(C[C@H]2C=C([C@H]3[C@]2(C1)C(=C)C(=O)OC3)C(=O)O)C is a sesquiterpene lactone obtained by formal dehydrogenation of the 4-methyl position of pentalenolactone D. It has a role as a bacterial metabolite. It is a sesquiterpene lactone, an organic heterotricyclic compound and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a pentalenolactone E(1-).
The molecule C=1(/C(/N=C(/C(=C/2\N(C(C(=C2C=C)C)=O)[H])/[H])C1C)=N\NC=3C=CC=CC3)CCC(O)=O C=1(/C(/N=C(/C(=C/2\N(C(C(=C2C=C)C)=O)[H])/[H])C1C)=N\NC=3C=CC=CC3)CCC(O)=O is A hydrazone that is a tautomer of 8-(2-carboxyethyl)-2,7-dimethyl-3-vinyl-9-(phenyldiazenyl)dipyrrin-1(10H)-one. It is also related to or classified as dipyrrins  . It is also related to or classified as hydrazone  .
The molecule O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CCCC=CCC O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CCCC=CCC is (5Z)-octenoyl-CoA(4-). It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  . It is also related to or classified as medium-chain 3-substituted propanoyl-CoA(4-)  .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C4=CC=C(C=C4)Cl C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C4=CC=C(C=C4)Cl is N-[(4R,7R,8S)-5-(4-chlorophenyl)sulfonyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(=CCC/C(=C/CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)/C)C is a trihydroxyflavanone that is (S)-naringenin substituted by a geranyl group at position 8. Isolated from Macaranga bicolor, it exhibits antibacterial and antineoplastic activities. It has a role as a metabolite, an antineoplastic agent and an antibacterial agent. It is a trihydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin.
The molecule C=CCCCCCCCCC(=O)[O-] is an undecenoate that is the conjugate base of 10-undecenoic acid. It has a role as a plant metabolite. It is a conjugate base of a 10-undecenoic acid.
The molecule [H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@](O)(CO)CCCC(C)(C)O [H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@](O)(CO)CCCC(C)(C)O is 22-deoxy-20,21-dihydroxyecdysone. Its functional parent is ecdysone . It is also related to or classified as 21-hydroxy steroid , 20-hydroxy steroid .
The molecule 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)C)[C@@H](C)CO)C)CN(C)CC4CCCCC4 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)C)[C@@H](C)CO)C)CN(C)CC4CCCCC4 is N-[(3R,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O1[C@@](CC2=CC=C(O)C=C2)(C(=C(O)C1=O)C3=CC=C(O)C=C3)C(OC)=O O1[C@@](CC2=CC=C(O)C=C2)(C(=C(O)C1=O)C3=CC=C(O)C=C3)C(OC)=O is major microspecies at pH 7.3. It is also related to or classified as butenolide  .
The molecule OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@]3(O[C@@]([C@@H]([C@H](C3)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O)NC(=O)C OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@]3(O[C@@]([C@@H]([C@H](C3)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O)NC(=O)C is N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine(1-).  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as glucosamine oligosaccharide .
The molecule C[N+]1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=[N+](C=C7)C)C8=CC=[N+](C=C8)C)C=C4)C9=CC=[N+](C=C9)C)N3 is an organic cation that is porphyrin bearing four 1-methylpyridinium-4-yl groups at the 5-, 10-, 15- and 20-positions. It has a role as a photosensitizing agent, an angiogenesis inhibitor, an antineoplastic agent and an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. It derives from a hydride of a porphyrin.
The molecule C1C[C@H](C[C@@]2([C@@]1([C@@]([C@@](C=C2)(/C=C/C)[H])(\C(\O)=C/3\C(N[C@H](C3=O)CO)=O)C)[H])[H])C C1C[C@H](C[C@@]2([C@@]1([C@@]([C@@](C=C2)(/C=C/C)[H])(\C(\O)=C/3\C(N[C@H](C3=O)CO)=O)C)[H])[H])C is A member of the class of octahydronaphthalenes that is (2R,4aS,5R,6R,8aS)-2,5-dimethyl-6-[(1E)-prop-1-en-1-yl]-1,2,3,4,4a,5,6,8a-octahydronaphthalene in which the hydrogen at position 5 has been replaced by a (Z)-hydroxy[(5S)-5-(hydroxymethyl)-2,4-dioxopyrrolidin-3-ylidene]methyl group. Produced by the dual culture of Trichoderma harzianum and Catharanthus roseus callus, it exhibits significant antimicrobial activity against Gram-positive bacteria such as Staphylococcus aureus and Bacillus subtilis. It has the role of antibacterial agent . It has the role of phytotoxin . It is a conjugate acid of trichosetin(1-) .   It is also related to or classified as primary alcohol  . It is also related to or classified as enol  . It is also related to or classified as octahydronaphthalenes , tetramic acids .
The molecule CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3=CN=CN=C3)C)OC)C CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3=CN=CN=C3)C)OC)C is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(5-pyrimidinylmethyl)-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 C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1I)O)I)I)I)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)O is a xanthene dye that is fluorescein bearing bromine substituents at positions 2', 4', 5' and 7' (on the xanthene ring) and iodine substituents at position 2, 3, 4, and 5 (on the phenyl ring). The dipotassium salt is the biological stain 'rose bengal'. It has a role as a fluorochrome. It is a member of benzoic acids, a tetrachlorobenzene, a xanthene dye, a member of phenols and an organoiodine compound. It derives from a fluorescin. It is a conjugate acid of a rose bengal(2-).
The molecule CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)CC=C(C)C)O)C is a member of the class of 7-hydroxyisoflavones that is genistein substituted by prenyl groups at positions 6 and 8. It has been isolated from Derris scandens and Glycyrrhiza uralensis. It has a role as a plant metabolite and an antibacterial agent. It derives from a genistein.
The molecule O=C(NCCC(=N)N)C1CC(N)CC1 O=C(NCCC(=N)N)C1CC(N)CC1 is 3-amino-N-(3-amino-3-iminopropyl)cyclopentane-1-carboxamide. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CC(C)NC(=O)N1[C@@H]([C@H]([C@@H]1CO)C2=CC=CC=C2)CN(C(C)C)C(=O)COC CC(C)NC(=O)N1[C@@H]([C@H]([C@@H]1CO)C2=CC=CC=C2)CN(C(C)C)C(=O)COC is (2R,3R,4S)-2-(hydroxymethyl)-4-[[(2-methoxy-1-oxoethyl)-propan-2-ylamino]methyl]-3-phenyl-N-propan-2-yl-1-azetidinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CNC C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CNC is N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@]1([C@@H](C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5[C@@]([C@@H](C(=N5)C=C1[N-]2)CCC(=O)O)(C)CC(=O)N)CC(=O)O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)N.[Ni] is a metalloporphyrin that is sirohydrochlorin a,c-diamide in which the four nitrogen atoms are bound to a central nickel atom. It is a metalloporphyrin and a nickel coordination entity. It derives from a sirohydrochlorin. It is a conjugate acid of a nickel-sirohydrochlorin a,c-diamide(6-).
The molecule C1(=C(NC(/C(=C/2\NC(C(=C2C=C)C)=O)/[H])=C1C)N=NC=3C=CC(=CC3)S(=O)(=O)O)CCC(O)=O C1(=C(NC(/C(=C/2\NC(C(=C2C=C)C)=O)/[H])=C1C)N=NC=3C=CC(=CC3)S(=O)(=O)O)CCC(O)=O is A synthetic dipyrrin derived from rings A and D of bilirubin IXalpha in which C-9 carries a 2-(4-sulfophenyl)diazenyl substituent. It is also related to or classified as dipyrrins  . It is also related to or classified as monoazo compound .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C(=O)C C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C(=O)C is N-[(4R,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=CC(=CC=C1C[C@@H](C(=O)[O-])N)O is an optically active form of tyrosinate having L-configuration. It has a role as a fundamental metabolite. It is a tyrosinate(1-) and a L-alpha-amino acid anion. It is a conjugate base of a L-tyrosine and a L-tyrosine zwitterion. It is a conjugate acid of a L-tyrosinate(2-). It is an enantiomer of a D-tyrosinate(1-).
The molecule C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(O)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(O)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C is Oranabol. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .
The molecule CC1=C(C(=NO1)C)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2CC=C CC1=C(C(=NO1)C)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2CC=C is 2-[(3,5-dimethyl-4-isoxazolyl)methylthio]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O is an anthocyanin cation that is cyanidin in which the hydroxyl hydrogens at positions 3 and 5 are replaced by rutinosyl and glucosyl residues respectively. It is a rutinoside, an anthocyanin cation, a disaccharide derivative and a 5-hydroxyanthocyanin O-beta-D-glucoside. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-rutinoside 5-O-beta-D-glucoside betaine.
The molecule CCCCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@@H]3[C@@H]([C@@H]2OC(=O)CCCCCCCCC[C@@H](O[C@H]4[C@H](O3)[C@H]([C@H]([C@H](O4)C)O)O)CCCCC)O)C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)[C@@H](C)CC)O)OC(=O)/C=C/C6=CC=CC=C6)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative, a resin glycoside and a dodecanoate ester. It derives from a (S)-2-methylbutyric acid, a trans-cinnamic acid, a jalapinolic acid and a dodecanoic acid.
The molecule C1[C@]2([C@](/C(=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](C)/C=C/[C@@H](C(C)C)C)[H])[H])C C1[C@]2([C@](/C(=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](C)/C=C/[C@@H](C(C)C)C)[H])[H])C is A hydroxy seco-steroid and synthetic vitamin D2 analogue that undergoes metabolic activation in vivo to form 1alpha,25-dihydroxyvitamin D2 (1alpha,25-(OH)2D2), a naturally occurring, biologically active form of vitamin D2. It is used to treat secondary hyperparathyroidism, a condition in which the body produces excess parathyroid hormone (PTH; a natural substance needed to control the amount of calcium in the blood) in certain people with chronic kidney disease. It has the role of provitamin . It has the role of bone density conservation agent . It has the role of prohormone . It is also related to or classified as vitamin D , hydroxy seco-steroid .
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)CNC 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)CNC is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,23Z,26Z,29Z,32Z)-3-hydroxyoctatriacontatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,23Z,26Z,29Z,32Z)-3-hydroxyoctatriacontatetraenoyl-CoA.
The molecule C1(=C(NC(/C(=C/2\NC(C(=C2C=C)C)=O)/[H])=C1C)N=NC=3C=CC=CC3C(=O)OCC)CCC(O)=O C1(=C(NC(/C(=C/2\NC(C(=C2C=C)C)=O)/[H])=C1C)N=NC=3C=CC=CC3C(=O)OCC)CCC(O)=O is A synthetic dipyrrin derived from rings A and D of bilirubin IXalpha in which C-9 carries a 2-[2-(ethoxycarbonyl)phenyl]diazenyl substituent. It is also related to or classified as dipyrrins  . It is also related to or classified as monoazo compound .
The molecule C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C is 1-(3-chlorophenyl)-3-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-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 CC1CCC2=C(C1)SC3=NC=NC(=C23)N4CCOCC4 CC1CCC2=C(C1)SC3=NC=NC(=C23)N4CCOCC4 is 4-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)morpholine. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .
The molecule CC(C)COC1=CC=C(C=C1)CNC(=O)N(CC2=CC=C(C=C2)F)C3CC[NH+](CC3)C is a piperidinium ion obtained by protonation of the piperidine nitrogen of pimavanserin. It is a conjugate acid of a pimavanserin.
The molecule CC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](C/C=C\\CCC(=O)[O-])OO)OO is a docosanoid anion that is the conjugate base of (7S,17S)-bis(hydroperoxy)-(4Z,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It is a conjugate base of a (7S,17S)-bis(hydroperoxy)-(4Z,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid.