anonymous041/ChEBI-Augmented huggingface dataset:
The molecule COC1=C(NC2=NC(NC3=CC=CC=C3S(=O)(=O)C(C)C)=NC=N2)C=CC(=C1)N1CCC(CC1)N1CCN(C)CC1 COC1=C(NC2=NC(NC3=CC=CC=C3S(=O)(=O)C(C)C)=NC=N2)C=CC(=C1)N1CCC(CC1)N1CCN(C)CC1 is A member of the class of diamino-1,3,5-triazines that is 1,3,5-triazine-2,4-diamine in which the amino groups at positions 2 and 4 are respectively carrying 2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl and 2-(propan-2-ylsulfonyl)phenyl substituents. It is a potent inhibitor of anaplastic lymphoma kinase (ALK), Ack and ROS1 activity (IC50 values are 3.5, 5.8 and 8.9 nM respectively) and exhibits anti-cancer properties. It has the role of EC 6.1.1.6 (lysine--tRNA ligase) inhibitor . It has the role of antineoplastic agent . It has the role of antimalarial . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of apoptosis inducer .    It is also related to or classified as sulfone  . It is also related to or classified as monomethoxybenzene , piperidines , aromatic amine , diamino-1,3,5-triazine , N-methylpiperazine , secondary amino compound .
The molecule CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=NC=CN=C3)C CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=NC=CN=C3)C is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C(=C\[C@H](C/C=C\CCCCC)O)/C=C\C/C=C\CCCC(=O)[O-] C(=C\[C@H](C/C=C\CCCCC)O)/C=C\C/C=C\CCCC(=O)[O-] is an icosanoid anion that is the conjugate base of 12(S)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as hydroxy polyunsaturated fatty acid anion  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as HETE anion , icosanoid anion .
The molecule O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1 is A catechin derivative having (2R,3R)-configuration. It has the role of plant metabolite . It is also related to or classified as catechin  .
The molecule NC(=O)N1c2ccccc2C2OC2c2ccccc12 NC(=O)N1c2ccccc2C2OC2c2ccccc12 is an  epoxide and metabolite of carbamazepine. It has the role of drug metabolite . It has the role of allergen . It has the role of marine xenobiotic metabolite . Its functional parent is carbamazepine . It is also related to or classified as epoxide  . It is also related to or classified as dibenzoazepine  . It is also related to or classified as ureas .
The molecule [C@@]12([C@]([C@@]3([C@@]([C@@H](C1)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])(C)[C@H](CC(OC2(C)C)=O)O)[H] [C@@]12([C@]([C@@]3([C@@]([C@@H](C1)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])(C)[C@H](CC(OC2(C)C)=O)O)[H] is (1S)-1-hydroxy-luvungin A. It is also related to or classified as epoxide  . It is also related to or classified as acetate ester  . It is also related to or classified as organic heterohexacyclic compound .
The molecule C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O is conjugate base of bhos#34-CoA. It is also related to or classified as organic molecular entity .
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCC/C=C/C(=O)O)O)O is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-13-hydroxytridec-2-enoic acid 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 an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-13-hydroxytridec-2-enoic acid. It is a conjugate acid of an oscr#21(1-).
The molecule CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC is a 1,2-diglyceride with palmitoyl and oleoyl as the two acyl groups. It derives from an oleic acid and a hexadecanoic acid.
The molecule CC(C)C[C@@H](C(=O)NCC(=O)O)N is a dipeptide formed from L-leucine and glycine residues. It has a role as a metabolite. It is a tautomer of a Leu-Gly zwitterion.
The molecule O(C/C(=C/C)/C(O)=O)C(=O)/C(/C)=C\C O(C/C(=C/C)/C(O)=O)C(=O)/C(/C)=C\C is 2-Butenoic acid, 2-methyl-, 2-carboxy-2-butenyl ester, (Z,Z)-. It is also related to or classified as fatty acid ester  .
The molecule OC(=O)CC(=CC=C(O)C(O)=O)C(O)=O OC(=O)CC(=CC=C(O)C(O)=O)C(O)=O is 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid. It is a conjugate acid of 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) . It is also related to or classified as tricarboxylic acid .
The molecule [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)C=CC[C@@]21OC3=O [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)C=CC[C@@]21OC3=O is A C19-gibberellin initially identified in Gibberella fujikuroi and differing from gibberellin A1 by the absence of the OH at C-2 and the presence of a double bond between C-3 and C-3 (gibbane numbering). It has the role of mouse metabolite . It has the role of plant metabolite .  It is also related to or classified as lactone  . It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .
The molecule CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O is A macrolide antibiotic that is tylonolide having 6-deoxy-beta-D-allopyranosyl and  beta-D-mycaminosyl residues attached to two of its hydroxy groups.. Its functional parent is tylactone . It is also related to or classified as aldehyde  .  It is also related to or classified as enone  . It is also related to or classified as macrolide antibiotic , monosaccharide derivative .
The molecule Nc1cncn1C1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O Nc1cncn1C1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O is 5-amino-1-(5-phospho-D-ribosyl)imidazole. It is a conjugate acid of 5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium . It is also related to or classified as aminoimidazole , 1-(phosphoribosyl)imidazole .
The molecule C1(=CC=2O[C@@H]([C@@H](CC2C(=C1)O)OC(C3=CC(=C(C(=C3)O)O)O)=O)C4=CC=C(C=C4)O)O C1(=CC=2O[C@@H]([C@@H](CC2C(=C1)O)OC(C3=CC(=C(C(=C3)O)O)O)=O)C4=CC=C(C=C4)O)O is A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of epiafzelechin. It has the role of Camellia sinensis metabolite . Its functional parent is (-)-epiafzelechin .   It is also related to or classified as flavans  . It is also related to or classified as polyphenol , gallate ester .
The molecule O[C@H]1CN[C@H](C1)C(O)=O O[C@H]1CN[C@H](C1)C(O)=O is A 4-hydroxy-D-proline in which the hydroxy group at position 4 has R-configuration. It has the role of metabolite . It has the role of mouse metabolite . It is also related to or classified as 4-hydroxy-D-proline  .
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)OCCCCCN)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O is a linear trisaccharide derivative consisting of N-acetyl-alpha-D-glucosamine, alpha-L-rhamnose and N-acetyl-beta-D-galactosamine residues linked sequentially (1->2) and (1->4) with the N-acetylgalactosamine residue linked glycosidically to a 5-aminopentyl group. It is a trisaccharide derivative and a glycoside.
The molecule OCC=Cc1ccc(O)cc1 OCC=Cc1ccc(O)cc1 is A primary alcohol being cinnamyl alcohol hydroxylated at C-4 of the phenyl ring. It has the role of plant metabolite . Its functional parent is cinnamyl alcohol . It is also related to or classified as primary alcohol  .
The molecule C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O is coA ester of bhos#34. It is also related to or classified as organic molecular entity .
The molecule 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)O)CO)O)O)CO)O)O)O)O is a linear amino heptasaccharide 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). It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide.
The molecule CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@H]2[C@@H](CC(O2)CCO)C)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C is a cyclosporin A derivative that is cyclosporin A metabolite M17 in which the hydroxy group at position 3 of residue 1 [(2S,3R,4R,6E)-3,8-dihydroxy-4-methyl-2-(methylamino)oct-6-enamide] has undergone addition to the double bond at position 6 to afford the corresponding dioxolane ring. It has a role as a drug metabolite. It is a cyclosporin A derivative and a member of oxolanes. It derives from a cyclosporin A metabolite M17.
The molecule CCOC/C=C/C1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a member of benzofurans, a neolignan and a member of guaiacols.
The molecule CCC1=C(C)\C2=C\C3=C(CC)C(C)=C(\C=C4/N=C(/C=C5\N\C(=C/C1=N2)C(C)=C5CCC([O-])=O)C(CCC([O-])=O)=C4C)N3C CCC1=C(C)\C2=C\C3=C(CC)C(C)=C(\C=C4/N=C(/C=C5\N\C(=C/C1=N2)C(C)=C5CCC([O-])=O)C(CCC([O-])=O)=C4C)N3C is N-methylmesoporphyrin(2-). It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as mesoporphyrins .
The molecule [H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O [H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O is A lysophosphatidylcholine in which the acyl group contains 20 carbons with 3 double bonds. If R1 is an acyl group and R2 is a hydrogen then the molecule is a 1-acyl-sn-glycero-3-phosphocholine. If R1 is a hydrogen and R2 is an acyl group then the molecule is a 2-acyl-sn-glycero-3-phosphocholine. It is also related to or classified as lysophosphatidylcholine  .
The molecule CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O is A linear amino trisaccharide comprising of 2-acetamido-2-deoxy-beta-D-glucopyranosyl residue (1->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->4) to D-glucose. It has the role of human metabolite . It is also related to or classified as amino trisaccharide .
The molecule C(CCC)C/C=C\C[C@@H]1[C@H](C/C=C\C/C=C\CCCC(O)=O)O1 C(CCC)C/C=C\C[C@@H]1[C@H](C/C=C\C/C=C\CCCC(O)=O)O1 is an 11,12-EET in which the epoxy moiety has 11S,12R-configuration. It has the role of human xenobiotic metabolite . It is a conjugate acid of (11S,12R)-EET(1-) . It is also related to or classified as 11,12-EET  .
The molecule O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2CCC(C)(C=C)OC2(C)C)CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2CCC(C)(C=C)OC2(C)C)CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O is 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside derived from linalool 3,7-oxide. It has the role of Camellia sinensis metabolite . It is also related to or classified as 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside  .
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)CN(C)C(=O)C4=CC=NC=C4 C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4 is N-[[(3R,9R,10S)-16-[[cyclohexyl(oxo)methyl]amino]-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]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O is conjugate base of bhos#34. It is also related to or classified as organic molecular entity .
The molecule CCCCC/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCCC(=O)[O-])O is an 11-HETE(1-) that is the conjugate base of 11(R)-HETE(1-), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11(R)-HETE. It is an enantiomer of an 11(S)-HETE(1-).
The molecule CCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O)O is a 2-(2-hydroxyacyl)sphingosine in which the ceramide N-acyl group is specified as 2-hydroxypalmitoyl. It has a role as a mouse metabolite. It derives from a 2-hydroxyhexadecanoic acid.
The molecule CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[NH3+])OO2)O is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-[(9S,11R)-epidioxy-(15S)-hydroxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 2-[(9S,11R)-epidioxy-(15S)-hydroxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine.
The molecule CCCC1=C(C(O)=O)C(CO)=CO1 CCCC1=C(C(O)=O)C(CO)=CO1 is A member of the class of furans that is furan substituted by propyl, carboxy and hydroxymethyl groups at positions 2, 3 and 4, respectively. It is an inducer of antibiotic biosynthesis in Streptomyces species. It has the role of bacterial metabolite .   It is also related to or classified as aromatic primary alcohol  . It is also related to or classified as furans , monocarboxylic acid .
The molecule C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O is dianion of dTDP-6-deoxy-beta-L-mannose arising from deprotonation of both free OH groups of the diphosphate. It is also related to or classified as nucleotide-sugar oxoanion .
The molecule N[C@@H](CC(=O)c1ccccc1N)C([O-])=O N[C@@H](CC(=O)c1ccccc1N)C([O-])=O is A L-alpha-amino acid anion obtained by the deprotonation of the carboxy group of L-kynurenine . It has the role of human metabolite . It is also related to or classified as L-alpha-amino acid anion  . It is also related to or classified as kynureninate  .
The molecule OCCc1ccccc1 OCCc1ccccc1 is A primary alcohol that is ethanol substituted by a phenyl group at position 2. It has the role of plant growth retardant . It has the role of fragrance . It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Aspergillus metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as benzenes .
The molecule C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4 C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4 is N-[(3S,9R,10R)-9-[[benzoyl(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-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N/C=N\\[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C(=O)N is a 1-(phosphoribosyl)imidazolecarboxamide that is the 5-(5-phospho-beta-D-ribosylamino)methylidene derivative of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide. It has a role as a metabolite and an Escherichia coli metabolite. It is a conjugate acid of a 1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide(4-).
The molecule C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O is conjugate base of bhos#32-CoA. It is also related to or classified as organic molecular entity .
The molecule C/C(=C\\C=C\\C=O)/C=C/C=O is a 1,8-dialdehyde compound having double bonds in the 2-, 4- and 6-positions and a methyl substituent at the 4-position. It is an enal, a dialdehyde and an apo carotenoid.
The molecule CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)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](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O[C@H]6[C@H]([C@@H]([C@H](O[C@@H]6OC[C@@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)O[C@@H]8[C@H](O[C@H]([C@@H]([C@H]8O)NC(=O)C)O[C@@H]9[C@H](O[C@H]([C@@H]([C@H]9O)NC(=O)C)O)CO)CO)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)CO)O)O)CO)CO)O)CO)CO)O)O is a branched amino oligosaccharide that is a pentadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear hexasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule C1C[C@H](N2C[C@@H]1N(C2=O)OS(=O)(=O)[O-])C(=O)N.[Na+] is an organic sodium salt that is the monosodium salt of avibactam. Used in combination with ceftazidime pentahydrate for the treatment of complicated urinary tract infections including pyelonephritis. It has a role as an EC 3.5.2.6 (beta-lactamase) inhibitor, an antibacterial drug and an antimicrobial agent. It contains an avibactam(1-).
The molecule CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC is A sulfonated xanthene dye of absorption wavelength 573 nm and emission wavelength 591 nm. It has the role of fluorochrome . It is also related to or classified as xanthene dye .
The molecule OC(=O)c1ccc2ccccc2c1O OC(=O)c1ccc2ccccc2c1O is A naphthoic acid with the carboxy group at position 2 and carrying a hydroxy substituent at the 1-position. It is a  xenobiotic metabolite produced by the biodegradation of phenanthrene by microorganisms. It has the role of fungal xenobiotic metabolite . It has the role of bacterial xenobiotic metabolite . Its functional parent is 2-naphthoic acid . It is a conjugate acid of 1-hydroxy-2-naphthoate . It is also related to or classified as naphthols , naphthoic acid , hydroxy monocarboxylic acid .
The molecule CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 is A thioxanthen-9-one compound having a hydroxymethyl substituent at the 1-position and a 2-[(diethylamino)ethyl]amino substituent at the 4-position. It was formerly used (particularly as the monomethanesulfonic acid salt) as a schistosomicide for individual or mass treatement of infection with Schistosoma haematobium and S. mansoni, but due to its toxicity and concern about possible carcinogenicity, it has been replaced by other drugs such as praziquantel. It has the role of mutagen . It has the role of schistosomicide drug . Its functional parent is lucanthone . It is also related to or classified as thioxanthenes .
The molecule O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCC=2C=CC=CC2)CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCC=2C=CC=CC2)CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O is A 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside in which the anomeric substituent is specified as 2-phenylethyl. It has the role of Camellia sinensis metabolite . Its functional parent is 2-phenylethanol . It is also related to or classified as 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside  .
The molecule CCCN(CCN1CCN(CC1)C2=CC=C(C=C2)C=3C=CC(=C(C3)O)O)[C@@]4(CCC5=C(C=CC=C5O)C4)[H] CCCN(CCN1CCN(CC1)C2=CC=C(C=C2)C=3C=CC(=C(C3)O)O)[C@@]4(CCC5=C(C=CC=C5O)C4)[H] is D-520. It has the role of dopamine agonist . It is also related to or classified as organic molecular entity .
The molecule C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O is coA ester of bhos#32. It is also related to or classified as organic molecular entity .
The molecule C1=CC(=CC=C1C(=O)[O-])N is an aromatic amino-acid anion that is the conjugate base of 4-aminobenzoic acid. It has a role as an Escherichia coli metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is an aromatic amino-acid anion and an aminobenzoate. It derives from a benzoate. It is a conjugate base of a 4-aminobenzoic acid.
The molecule CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)O)C(=O)N)N)O)O is a member of the class of tetracyclines that is anhydrotetracycline in which the two methyl groups attached to the nitrogen have both been replaced by hydrogen. It is a tertiary alpha-hydroxy ketone and a member of tetracyclines. It is a tautomer of a 4-amino-4-de(dimethylamino)anhydrotetracycline zwitterion.
The molecule CCCCCCCCC1=CC=CO1 is a member of the class of furans that is furan substituted by an octyl group at position 2. It has a role as a metabolite. It derives from a hydride of a furan.
The molecule [C@H](OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(COP(OCC(COP(OC[C@H](OC(CCCCCCC/C=C\CCCCCC)=O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)([O-])=O)O)([O-])=O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC [C@H](OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(COP(OCC(COP(OC[C@H](OC(CCCCCCC/C=C\CCCCCC)=O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)([O-])=O)O)([O-])=O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC is 1,1',2-trilinoleoyl-2'-palmitoleoyl-cardiolipin(2-). Its functional parent is linoleate . Its functional parent is palmitoleate . It is also related to or classified as cardiolipin 70:7(2-)  .