anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC1=NN(C=C1NC(=O)C[C@H]2CC[C@@H]3[C@H](O2)COC4=C(C=C(C=C4)NC(=O)C5=CC(=CC=C5)F)C(=O)N3C)C CC1=NN(C=C1NC(=O)C[C@H]2CC[C@@H]3[C@H](O2)COC4=C(C=C(C=C4)NC(=O)C5=CC(=CC=C5)F)C(=O)N3C)C is N-[(2R,4aR,12aS)-2-[2-[(1,3-dimethyl-4-pyrazolyl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule CCN(CC)C(=O)N1C=NC(=N1)S(=O)(=O)C2=C(C=C(C=C2C)C)C is a member of benzenes, a sulfone and a member of triazoles. It has a role as an antimitotic, a herbicide and an agrochemical.
The molecule C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)C)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O is an organosulfonate oxoanion that is the tetraanionic form of trypan blue. It is a conjugate base of a trypan blue sulfonic acid.
The molecule CC(C)OP(=O)(C)F is a phosphinic ester that is the isopropyl ester of methylphosphonofluoridic acid. It is a phosphinic ester and a fluorine molecular entity.
The molecule CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=O)C4)C)C)O is a C21-steroid that is pregnane which contains a double bond between positions 5 and 6 and is substituted by oxo groups at positions 3 and 20 as well as a hydroxy group at position 17. It is a 20-oxo steroid, a 3-oxo-Delta(5)-steroid, a C21-steroid, a 17alpha-hydroxy steroid, a 17alpha-hydroxy-C21-steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
The molecule CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O is a lipid A comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying an additional palmitoleoyl group. It is a conjugate acid of a (KDO)2-(palmitoleoyl)-lipid IVA(6-).
The molecule CC/C=C\\C/C=C\\C/C=C\\C=C\\C(C/C=C\\C/C=C\\CCC(=O)O)OO is a docosanoid that is (4Z,7Z,11E,13Z,16Z,19Z)-docosahexaenoic acid carrying a hydroperoxy substituent at position 10. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,11E,13Z,16Z,19Z)-10-hydroperoxydocosahexaenoate.
The molecule OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C(C([2H])([2H])[2H])([2H])[2H] OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C(C([2H])([2H])[2H])([2H])[2H] is EPA (d5). It is also related to or classified as long-chain fatty acid  . It is also related to or classified as deuterated fatty acid .
The molecule S(SC=1C(=CC=C2C=CC=CC12)O)C=3C(=CC=C4C=CC=CC34)O S(SC=1C(=CC=C2C=CC=CC12)O)C=3C(=CC=C4C=CC=CC34)O is an organic disulfide obtained by oxidative dimerisation of 1-sulfanylnaphthalen-2-ol. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor .  It is also related to or classified as organic disulfide  . It is also related to or classified as naphthols .
The molecule CCC(=O)N(C1CCN(CC1)C)C2=CC=CC=C2 is the monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 1-methyl-N-phenylpiperidin-4-amine with propanoic acid. It is a member of piperidines and a monocarboxylic acid amide.
The molecule CCOC(=O)C1=C(N(N=C1)C2=CC=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(F)(F)F is the ethyl ester of 1-[4-(4-chlorobenzenesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid. It is a member of pyrazoles, an organofluorine compound, a sulfonamide, a member of monochlorobenzenes and an ethyl ester.
The molecule C1=CC=C2C(=C1)C(=CN2)C3=C(NC(=C3)C4=CNC5=C4C=C(C=C5)[O-])C(=O)O is a monocarboxylic acid anion that is the conjugate base of protoviolaceinic acid, resulting from the removal of the proton from the carboxy group. Major structure at pH 7.3. It is a conjugate base of a protoviolaceinic acid.
The molecule C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)F)O)O is an organofluorine compound that is beta-L-fucose in which the hydroxy group at position 2 is replaced by fluorine. It derives from a beta-L-fucose.
The molecule C(C(C(=O)O)O)C(=O)O is a 2-hydroxydicarboxylic acid that is succinic acid in which one of the hydrogens attached to a carbon is replaced by a hydroxy group. It has a role as a food acidity regulator and a fundamental metabolite. It is a 2-hydroxydicarboxylic acid and a C4-dicarboxylic acid. It derives from a succinic acid. It is a conjugate acid of a malate(2-) and a malate.
The molecule C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O is a C19-gibberellin, initially identified in Gibberella fujikuroi and differing from gibberellin A1 by the substitution of the OH at C-7 (gibbane numbering) by H. It has a role as a plant metabolite. It is a lactone, a gibberellin monocarboxylic acid and a C19-gibberellin. It is a conjugate acid of a gibberellin A4(1-).
The molecule CC1=CC(=C2C=CC3=C(C=C(N=C3C2=N1)C)C4=CC=C(C=C4)S(=O)(=O)O)C5=CC=C(C=C5)S(=O)(=O)O is a phenanthroline that consists of 1,10-phenanthroline bearing two methyl groups at position 2 and 9 as well as two 4-sulfophenyl groups at positions 4 and 7. It has a role as a chelator. It is a member of phenanthrolines and an arenesulfonic acid. It derives from a hydride of a 1,10-phenanthroline.
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCCCCCCC(=O)C)O)O is a hydroxy ketone ascaroside obtained by obtained by formal condensation of the 23-hydroxy group of (23R)-23-hydroxytetracosan-2-one with ascarylopyranose (the alpha-anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a hydroxy ketone ascaroside and a methyl ketone.
The molecule Cn1ccnc1 Cn1ccnc1 is A 1H-imidazole having a methyl substituent at the N-1 position. It is also related to or classified as imidazoles .
The molecule C[C@@]12[C@@H]3[C@@H]([C@@H]4[C@]5(O4)[C@H](OC(=O)C=C5[C@]3([C@H]6[C@@H]([C@@H]1O)O6)C)C=C)OC2=O is a diterpene lactone isolated from Podocarpus latifolius and has been shown to exhibit inhibitory activity against activator protein 1 (AP-1). It has a role as a metabolite and an AP-1 antagonist. It is a gamma-lactone, a delta-lactone, a diterpene lactone, an epoxide and an organic heterohexacyclic compound.
The molecule OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2OC)[C@H](O)[C@@H](O)[C@H]1O OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2OC)[C@H](O)[C@@H](O)[C@H]1O is A cyclitol ether that is D-myo-inositol carrying methyl and alpha-D-galactosyl substituents at positions 4 and 3 respectively. Its functional parent is myo-inositol . It is also related to or classified as alpha-D-galactoside  . It is also related to or classified as cyclitol ether , monosaccharide derivative .
The molecule CCCCCCCC(=O)O[C@H](CO)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O is a glycoglycerolipid that consists of 3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-sn-glycerol in which the glycerol portion is acylated at position 2 by an octanoyl group. It is a glycoglycerolipid and a disaccharide derivative.
The molecule C1=C(C=C(C(=C1C(=O)O)NCCCCCC(=O)N[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)[N+](=O)[O-])[N+](=O)[O-] is an N-acyl-beta-D-glucosamine where the N-acyl group is specified as 6-[(2-carboxy-4,6-dinitrophenyl)amino]hexanoyl. It is a N-acyl-beta-D-glucosamine, a C-nitro compound and a member of benzoic acids.
The molecule ClC1=CC=C([C@@H](CC(O)=O)CN)C=C1 ClC1=CC=C([C@@H](CC(O)=O)CN)C=C1 is Arbaclofen. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3=CN=CC=C3)C)OC)C CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3=CN=CC=C3)C)OC)C is 1-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O=C1OC(=C2O[C@@]3([C@@]4([C@]2([C@]1(C(=C)[C@@H](OC(=O)C)[C@H]4[C@]5([C@@]6(C(C(=O)C[C@H]56)(C)C)C3=O)C)C)C(=O)OC)C)O)C O=C1OC(=C2O[C@@]3([C@@]4([C@]2([C@]1(C(=C)[C@@H](OC(=O)C)[C@H]4[C@]5([C@@]6(C(C(=O)C[C@H]56)(C)C)C3=O)C)C)C(=O)OC)C)O)C is Aspermeroterpene A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=NC=C4 CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=NC=C4 is LSM-41114. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C1CN(CCC1C(=O)N2CCC(CC2)C(=O)N3CCC(CC3)C(=O)N4CCC(CC4)C(=O)NCCOCCOCCC(=O)NC(CCCCNC(=O)C5=CC=C(O5)[N+](=O)[O-])C(=O)NCCOCCOCCOCCOCCOCCC(=O)N)C(=O)CCOCCOCCNC(=O)CCCC6=CNC7=CC=CC=C76 is a tetrapeptide that consists of four piperidine-4-carboxylic acid units (connected via amide linkages) where the amino terminus is acylated by a 3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl group and the carboxy terminus is formally condensed with the amino group of 3-[2-(2-aminoethoxy)ethoxy]propanoic acid, the carboxy group of which is in turn formally condensed with the alpha-amino group of N(6)-5-nitrofuroyllysine bearing a polyether moiety at its carboxy terminus. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and a tetrapeptide.
The molecule CC1=CC[C@@H](CC1)[C@@H](C)C(=O)O is a monocarboxylic acid that is propionic acid which is substituted at position 2 by a 4-methylcyclohex-3-en-1-yl group (the R,R stereoisomer). A secondary metabolite with antifungal activity obtained from the endophytic fungus Pestalotiopsis foedan, obtained from the branch of the upriver orange mangrove, Bruguiera sexangula. It has a role as an antifungal agent and a fungal metabolite. It is a monocarboxylic acid and a monoterpenoid.
The molecule CCCCCCCCCCCCCC(CCCC(=O)[O-])OC(=O)CCCCCCC/C=C\\CCCCCCCC is a monocarboxylic acid anion that is the conjugate base of 5-[(9Z)-octadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5-[(9Z)-octadecenoyloxy]octadecanoic acid.
The molecule CC1=CC(=CC=C1)CC(=O)O is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 3-methylphenyl group. It has a role as a fungal xenobiotic metabolite. It is a monocarboxylic acid and a member of benzenes. It derives from an acetic acid.
The molecule C[C@@H](C[NH3+])C(=O)[O-] is an amino acid zwitterion obtained by transder of a proton from the carboxy to the amino group of (S)-3-aminoisobutyric acid; major species at pH 7.3. It is a tautomer of a (S)-3-aminoisobutyric acid.
The molecule CC(=CCC/C(=C\\1/CC[C@]2([C@H]1CC[C@@H]3[C@@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)/C)C is a 3beta-hydroxy steroid having an ent-dammarane skeleton with a double bond at C-24 and a Z-double bond at C-17(20). It has a role as a metabolite. It is a 3beta-hydroxy steroid, a tetracyclic triterpenoid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a protostane.
The molecule C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)OP(=O)(O)O is the pyranose form of D-mannose 6-phosphate. It is a D-mannose 6-phosphate and a D-hexopyranose 6-phosphate. It is a conjugate acid of a D-mannopyranose 6-phosphate(2-).
The molecule CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)N is a tetrapeptide composed of L-tryptophan, L-methione, L-aspartic acid and L-phenylalaninamide residues joined in sequence. It has a role as an anxiogenic and a human metabolite. It is a tetrapeptide and a peptidyl amide.
The molecule C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)N is an amino cyclitol glycoside that is 4alpha,6alpha-diaminocyclohexane-1beta,2alpha,3beta-triol (2-deoxystreptamine) in which the pro-R hydroxy group is substituted by an alpha-D-glucosyl residue. It derives from a 2-deoxystreptamine. It is a conjugate base of a 2'-deamino-2'-hydroxyparomamine(2+).
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)OC4[C@H]([C@H]([C@@H]([C@H](O4)[C@@H](CO)O)O)O)O)O)O)N is an ADP-glycero-D-manno-heptose. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an ADP-D-glycero-D-manno-heptose(2-).
The molecule CN(C)CCC(C1=CC=CC=C1)(C2=CC=CC=C2Cl)O is a diarylmethane that is 2-chlorophenyl(phenyl)methane substituted on the methane carbon by a 2-(dimethylamino)ethyl group. Used in the treatment of dry cough, it suppresses the cough reflex by a direct effect on the cough centre in the medulla of the brain. It has a role as an antitussive. It is a diarylmethane and a tertiary amino compound.
The molecule COC1=CC(=O)[C@@]2(C[C@]1([C@H](C3=CC(=C(C=C32)OC)O)C=C)OC)O is an organic heterotricyclic compound found in Pterocarpus santalinus. It has a role as a metabolite and a plant metabolite. It is an organic heterotricyclic compound, an aromatic ether, a cyclic ketone, a member of phenols, a tertiary alcohol and a tertiary alpha-hydroxy ketone.
The molecule CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 20 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
The molecule C[C@@H](CCCC(=C)C)CCOC(=O)CC1=CC=CC=C1 is a carboxylic ester resulting from the formal condensation of phenylacetic acid with (3S)-3,7-dimethyloct-7-en-1-ol. It has a role as a flavouring agent. It is a carboxylic ester and an olefinic compound. It derives from a phenylacetic acid.
The molecule C1=CC2=C(C(=C1)O)C(=CN2)C=O is a heteroarenecarbaldehyde that is 4-hydroxyindole in which the hydrogen at position 3 has been replaced by a formyl group. It has a role as a plant metabolite. It is a member of hydroxyindoles and a heteroarenecarbaldehyde.
The molecule C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OCC3=CC=CC=C3)[C@H](C)CO C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OCC3=CC=CC=C3)[C@H](C)CO 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-methylcarbamic acid (phenylmethyl) ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)CO)O)O is an amino disaccharide comprising N-acetyl-beta-D-glucosamine linked (1->3) to a beta-D-galactose residue. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide.
The molecule C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C)C)C)OC1 is a steroid saponin that consists of (25R)-5alpha-spirostan-3beta-ol substituted by an oxo group at position 12 and a beta-D-galactopyranosyl moiety at position 3 via a glycosidic linkage. It is a monosaccharide derivative, a steroid saponin and an oxaspiro compound. It derives from a hydride of a (25R)-5alpha-spirostan.
The molecule C[C@@H]([C@H](C(=O)O)[NH3+])O is the D-enantiomer of threoninium. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a D-threonine. It is an enantiomer of a L-threoninium.
The molecule C1CCC(CC1)/C=C/C=C/C=C/C(=O)NC2=C[C@]([C@H]3[C@@H](C2=O)O3)(/C=C/C=C/C=C/C(=O)NC4=C(CCC4=O)O)O is a polyketide that is a member of the manumycin family of antibiotics and exhibits strong antibacterial, antifungal, and antineoplastic activities. Isolated from from the actinomycete bacterium Streptomyces nodosus subsp. asukaensis. It has a role as an antibacterial agent, an antifungal agent, an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is an enamide, an epoxide, an organic heterobicyclic compound, a polyketide, a tertiary alcohol and a secondary carboxamide. It derives from a 4-hydroxyprotoasukamycin.
The molecule CCCCCC(=O)CC(=O)CCc1ccc(O)c(OC)c1 CCCCCC(=O)CC(=O)CCc1ccc(O)c(OC)c1 is [6]-Gingerdione.  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene , beta-diketone .
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)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 is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z,14Z,17Z,20Z)-3-oxohexacosatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of an (11Z,14Z,17Z,20Z)-3-oxohexacosatetraenoyl-CoA(4-).
The molecule [H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CCCS([O-])(=O)=O)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCC(O)=O)c2ccc(cc2C1(C)CCCS([O-])(=O)=O)S([O-])(=O)=O [H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CCCS([O-])(=O)=O)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCC(O)=O)c2ccc(cc2C1(C)CCCS([O-])(=O)=O)S([O-])(=O)=O is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of 7-[bis(3-sulfopropyl)amino]-2-tert-butyl-4-{3-[1-(3-carboxypropyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)-1,3-dihydro-2H-indol-2-ylidene]prop-1-en-1-yl}chromenium. It is also related to or classified as organosulfonate oxoanion  .
The molecule [O-]S(=O)(=O)[O-].[Fe+2] is a compound of iron and sulfate in which the ratio of iron(2+) to sulfate ions is 1:1. Various hydrates occur naturally - most commonly the heptahydrate, which loses water to form the tetrahydrate at 57℃ and the monohydrate at 65℃. It has a role as a reducing agent. It is a metal sulfate and an iron molecular entity. It contains an iron(2+).
The molecule CN1C=NC2=C1C(=O)NC(=O)N2 is an oxopurine that is xanthine in which the hydrogen attached to the nitrogen at position 7 is replaced by a methyl group. It is an intermediate metabolite in the synthesis of caffeine. It has a role as a plant metabolite, a human xenobiotic metabolite and a mouse metabolite. It is an oxopurine and a purine alkaloid. It derives from a 7H-xanthine.
The molecule CO/N=C(/C1=NSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=C5C=CC=NN5C=C4)C(=O)[O-] is a fourth-generation cephalosporin antibiotic having imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. It is a cephalosporin, a member of thiadiazoles and an imidazopyridazine.
The molecule CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)[O-])C)CCC(=O)[O-])C)CCC(=O)[O-])CCC(=O)[O-] is a cyclic tetrapyrrole anion obtained by deprotonation of the four carboxy groups of coproporphyrin III; major species at pH 7.3. It is a conjugate base of a coproporphyrin III.
The molecule CC(C)[C@@H](/C=C(\C)/C(=O)[O-])N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(N)=[NH2+] CC(C)[C@@H](/C=C(\C)/C(=O)[O-])N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(N)=[NH2+] is cryptomaldamide zwitterion. It is also related to or classified as tripeptide  . It is also related to or classified as peptide zwitterion .
The molecule C1OC2=C(O1)C=C(C=C2)C(=O)N3[C@H]([C@H]([C@H]3C#N)C4=CC=CC=C4)CO C1OC2=C(O1)C=C(C=C2)C(=O)N3[C@H]([C@H]([C@H]3C#N)C4=CC=CC=C4)CO is (2S,3S,4R)-1-[1,3-benzodioxol-5-yl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NN=N[N-]4)CO)Cl is an organic anion that is the conjugate base of losartan, obtained from the deprotonation of the tetrazole NH group. Major species at pH 7.3. It is a conjugate base of a losartan.
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,7S,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 C[C@H](/C=C/[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C is a 3-hydroxy steroid that is (22E,24S)-24-methyl-19-norcholesta-1,3,5(10),22-tetraene substituted by a hydroxy group at position 3. It is isolated from Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite.
The molecule O(CCCC(C)(C)C(O)=O)C=1C(=CC(O)=C(C1)C)C O(CCCC(C)(C)C(O)=O)C=1C(=CC(O)=C(C1)C)C is 5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethyl-Pentanoic acid. It is also related to or classified as phenols  . It is also related to or classified as aromatic ether .
The molecule C(C(C(C(C(F)(F)Br)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F is a haloalkane that is perfluorooctane in which a fluorine attached to one of the terminal carbons has been replaced by a bromine. It has a role as a radioopaque medium and a blood substitute. It is a perfluorinated compound, an organobromine compound and a haloalkane. It derives from a hydride of an octane.
The molecule COC(=O)c1ccc(O)c(OC)c1 COC(=O)c1ccc(O)c(OC)c1 is A benzoate ester that is the methyl ester of  vanillic acid. It has the role of antioxidant . It has the role of plant metabolite . Its functional parent is vanillic acid . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , benzoate ester .
The molecule C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC(=CC=C3)C(F)(F)F)N=N2)[C@@H](C)CO C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC(=CC=C3)C(F)(F)F)N=N2)[C@@H](C)CO is (8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]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 CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC[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,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosapentaenoyl-CoA.
The molecule CCCCC[C@H]1[C@@H](O1)/C=C/C=C/C=C\\C/C=C\\CCCC(=O)[O-] is a polyunsaturated fatty acid anion that is the conjugate base of eoxin A4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an EpETE(1-), a long-chain fatty acid anion and a leukotriene anion. It is a conjugate base of an eoxin A4.