anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)CO)O[C@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)OCCCCCN)CO)NC(=O)C)NC(=O)C)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)O is a linear tetrasaccharide derivative consisting of N-acetyl-alpha-D-mannosaminyl, N-acetyl-alpha-L-fucosaminyl, N-acetyl-alpha-D-galactosaminyl and alpha-D-galactosyl residues linked sequentially (1->3), (1->3) and (1->4), and at the reducing end linked glycosidically to a 5-aminopentyl group. It is a tetrasaccharide derivative and a glycoside.
The molecule CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)CCC CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)CCC is [(8S,9R,10R)-9-(4-pent-1-ynylphenyl)-6-propyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule [NH3+][C@@H](C([O-])=O)CCCNC(C[C@](CC([O-])=O)(C(=O)[O-])O)=O [NH3+][C@@H](C([O-])=O)CCCNC(C[C@](CC([O-])=O)(C(=O)[O-])O)=O is N(5)-[(S)-citryl]-D-ornithine(2-). Its functional parent is staphyloferrin A . It is also related to or classified as organic molecular entity .
The molecule C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2([C@@H](O)[C@@H]1O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)C)[H])[H])[H] C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2([C@@H](O)[C@@H]1O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)C)[H])[H])[H] is A steroid glucuronide anion that is the conjugate base of estriol 16-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.   It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion , estrane conjugate .
The molecule C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C is N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC[C@]12C[C@@]([C@H]3[C@@]4([C@H]1[NH+](CC4)CC=C2)C5=CC=CC=C5N3)(C(=O)OC)O is an indole alkaloid cation that is the conjugate acid of (3R)-3-hydroxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino group. Major species at pH 7.3. It is a conjugate acid of a (3R)-3-hydroxy-2,3-dihydrotabersonine.
The molecule C1=CC=C(C=C1)CC2CC(COC3=CC=CC=C3[N+]([O-])=O)OC2=O C1=CC=C(C=C1)CC2CC(COC3=CC=CC=C3[N+]([O-])=O)OC2=O is 3BDO. It has the role of autophagy inhibitor . It is also related to or classified as organic molecular entity .
The molecule C[C@H](C[C@@H](CC(C)(C)O)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C is a hydroxycalciol that consists of vitamin D3 (calciol) bearing additional hydroxy substituents at positions 1, 23 and 25 (with 1alpha,23S-configuration). An intermediate in the degradation pathway of 1alpha,25-(OH)2D3. It has a role as a human metabolite. It is a hydroxycalciol, a tetrol, a member of D3 vitamins and a hydroxy seco-steroid. It derives from a calciol.
The molecule C1C[C@H](C=C[C@@H]1CC(=O)C(=O)O)O is a tetrahydro-4-hydroxyphenylpyruvic acid with (1S,4R)-stereochemistry. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvate.
The molecule CCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO CCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO is A hydroxypiperidine that is duvoglustat in which the amino hydrogen is replaced by an ethyl group. It is an inhibitor of alpha-glucosidase, an agonist of the glucose sensor SGLT3 and exhibits anti-HIV activity. It has the role of anti-HIV agent . It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . Its functional parent is duvoglustat . It is also related to or classified as hydroxypiperidine , tertiary amino compound .
The molecule OC=1C2=CC(=CC1)[C@@]3(C(=O)N[C@](C(N[C@H](C=4C=C(C=C(C42)O)O)C(O)=O)=O)([H])[C@@](O[C@H]5[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@@H](CO)O5)([H])C=6C=C(Cl)C(=CC6)OC7=CC8=CC(=C7O)OC9=CC=C(C=C9Cl)C[C@]%10(NC(C(C%11=CC=C(O)C(OC%12=CC(O)=CC([C@@](NC%10=O)([H])C(=O)N[C@@]8([H])C(O)N3)=C%12)=C%11)N%13N=NC(CN%14C(=O)C(SCCCCCC)=C(SCCCCCC)C%14=O)=C%13)=O)[H])[H] OC=1C2=CC(=CC1)[C@@]3(C(=O)N[C@](C(N[C@H](C=4C=C(C=C(C42)O)O)C(O)=O)=O)([H])[C@@](O[C@H]5[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@@H](CO)O5)([H])C=6C=C(Cl)C(=CC6)OC7=CC8=CC(=C7O)OC9=CC=C(C=C9Cl)C[C@]%10(NC(C(C%11=CC=C(O)C(OC%12=CC(O)=CC([C@@](NC%10=O)([H])C(=O)N[C@@]8([H])C(O)N3)=C%12)=C%11)N%13N=NC(CN%14C(=O)C(SCCCCCC)=C(SCCCCCC)C%14=O)=C%13)=O)[H])[H] is (1R,2R,19R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[4-[[3,4-bis(hexylsulfanyl)-2,5-dioxopyrrol-1-yl]methyl]triazol-1-yl]-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid. It has the role of anticoronaviral agent . It is also related to or classified as oligopeptide  .
The molecule C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C is N-[(5R,6S,9R)-8-acetyl-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-pyrazinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O=C(NCC[NH3+])C[C@](CC(=O)NC[C@@H](C([O-])=O)[NH3+])(C([O-])=O)O O=C(NCC[NH3+])C[C@](CC(=O)NC[C@@H](C([O-])=O)[NH3+])(C([O-])=O)O is the stereoconfiguration is based on CHEBI:134612, pmid:20810662. Its functional parent is staphyloferrin B(2-) . It is also related to or classified as organic molecular entity .
The molecule [H][C@]12CC[C@]3(C)[C@@H](O)[C@H](O)C[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21 [H][C@]12CC[C@]3(C)[C@@H](O)[C@H](O)C[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21 is A  steroid glucosiduronic acid that is the 3-beta-D-glucuronide of estriol; a steroid hormone ligand recognised by the monoclonal antibody 4155. It has the role of estrogen . It has the role of epitope . Its functional parent is estriol . It is a conjugate acid of estriol 3-O-(beta-D-glucuronide)(1-) . It is also related to or classified as 16alpha-hydroxy steroid  .  It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as steroid glucosiduronic acid .
The molecule CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@H](C)CO CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@H](C)CO is LSM-39135. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule C[C@@H]1C(=O)[C@@H](CC(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O is a dTDP-sugar having 4-dehydro-2,6-dideoxy-D-glucose as the sugar component. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It derives from a dTDP-D-glucose.
The molecule CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C is a phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and tetracosanoyl respectively. It derives from a tetracosanoic acid and an oleic acid.
The molecule C=1C=C(C=CC1N)/N=N/C2=CC=C(C=C2)N(CCO)CCO C=1C=C(C=CC1N)/N=N/C2=CC=C(C=C2)N(CCO)CCO is Disperse Black 9. It has the role of dye . It is also related to or classified as organic molecular entity .
The molecule CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1 CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1 is A benzamide obtained by the formal condensation of the carboxy group of 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid with the anilino group of 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline. It is a multi-target tyrosine kinase inhibitor that targets ABL, SRC, FGFR, and others and was designed to overcome the resistance of BCR-ABL mutation to imatinib, in particular the gatekeeper mutation ABL(T315I). It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor .    It is also related to or classified as acetylenic compound  . It is also related to or classified as benzamides , N-methylpiperazine , imidazopyridazine , (trifluoromethyl)benzenes .
The molecule C1(=C(C=C2C(=C1)CC(C2=O)(CC3CCN(CC3)CC4=CC=CC=C4)[H])OC)OC C1(=C(C=C2C(=C1)CC(C2=O)(CC3CCN(CC3)CC4=CC=CC=C4)[H])OC)OC is A member of the class of indanones that is 5,6-dimethoxyindan-1-one which is substituted at position 2 by an (N-benzylpiperidin-4-yl)methyl group. It is also related to or classified as indanones , piperidines , aromatic ether .
The molecule C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4CC4 C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4CC4 is 1-cyclohexyl-3-[(3R,9R,10R)-9-[[cyclopropylmethyl(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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O=C(NCC[NH3+])C[C@](CC(=O)[O-])(C([O-])=O)O O=C(NCC[NH3+])C[C@](CC(=O)[O-])(C([O-])=O)O is the stereoconfiguration is based on CHEBI:134612, pmid:20810662. It is also related to or classified as organic molecular entity .
The molecule O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C([O-])=O)O)O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](O)[C@@H](C5)O)(CC4)C)[H])(CC3)[H])[H])C=C2 O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C([O-])=O)O)O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](O)[C@@H](C5)O)(CC4)C)[H])(CC3)[H])[H])C=C2 is A steroid glucuronide anion that is the conjugate base of estriol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .
The molecule 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 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 is N-[(5R,6S,9R)-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 O(C1(C(O)C(OC2=C(C(O)=C(C(=C2)C)C(OC)=O)C)=C(C(=O)C1O)C)C)C O(C1(C(O)C(OC2=C(C(O)=C(C(=C2)C)C(OC)=O)C)=C(C(=O)C1O)C)C)C is Methyl 4-(4,6-dihydroxy-5-methoxy-2,5-dimethyl-3-oxocyclohexen-1-yl)oxy-2-hydroxy-3,6-dimethylbenzoate. Its functional parent is salicylic acid . It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .
The molecule C/C=C/C1=CC2=C(C=C1)O[C@@H]([C@H]2C)C3=CC=C(C=C3)O is a member of the class of benzofurans that is 2,3-dihydro-1-benzofuran substituted by a methyl group at position 3, a prop-1-en-1-yl group at position 5 and a 4-hydroxyphenyl group at position 2. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is a member of benzofurans and a member of phenols.
The molecule CC1=CN(C(=O)NC1=O)[C@H]2C[C@H]3[C@H](O2)COP(=O)(O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O[C@H]7C[C@H](N8C=C(C(=O)N(C8=O)CCSSCCN9C(=O)C(=CN(C9=O)[C@H]1C[C@@H]([C@H](O1)COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@H](N2C=C(C(=O)N(C2=O)CCSSCCN2C(=O)C(=CN(C2=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O[C@H]2C[C@@H](O[C@@H]2COP(=O)(O[C@H]2C[C@@H](O[C@@H]2COP(=O)(O[C@H]2C[C@@H](O[C@@H]2COP(=O)(O[C@H]2C[C@@H](O[C@@H]2COP(=O)(O[C@H]2C[C@@H](O[C@@H]2COP(=O)(O[C@H]2C[C@@H](O[C@@H]2COP(=O)(O3)O)N2C=C(C(=O)NC2=O)C)O)N2C=NC3=C(N=CN=C32)N)O)N2C=NC3=C(N=CN=C32)N)O)N2C=NC3=C2N=C(NC3=O)N)O)N2C=CC(=NC2=O)N)O)N2C=NC3=C2N=C(NC3=O)N)O)O)C)C)O[C@@H]1CO)O)N1C=CC(=NC1=O)N)O)N1C=NC2=C1N=C(NC2=O)N)O)N1C=CC(=NC1=O)N)O)N1C=C(C(=O)NC1=O)C)O)N1C=C(C(=O)NC1=O)C)O)N1C=NC2=C(N=CN=C21)N)O)N1C=NC2=C(N=CN=C21)N)O)N1C=NC2=C1N=C(NC2=O)N)O)N1C=CC(=NC1=O)N)O)N1C=NC2=C1N=C(NC2=O)N)O)O)C)C)O[C@@H]7CO)O)N1C=CC(=NC1=O)N)O)N1C=NC2=C1N=C(NC2=O)N)O)N1C=CC(=NC1=O)N)O is a cyclic oligonucleotide consisting of TGCGAATTCGCT and TGCGAATTCGCT strands of DNA linked by hydrogen bonding between the base pairs and also covalently via two disulfanediyldiethane-1,2-diyl linkages between the N-3 atoms of the terminal thymidine residues.
The molecule O=C(NC[C@H]([NH3+])C(=O)[O-])C[C@](CC(=O)[O-])(C([O-])=O)O O=C(NC[C@H]([NH3+])C(=O)[O-])C[C@](CC(=O)[O-])(C([O-])=O)O is the stereoconfiguration is based on CHEBI:134612, pmid:20810662. Its functional parent is 3-amino-L-alanine . Its functional parent is citric acid . It is also related to or classified as organic molecular entity .
The molecule C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2([C@H](O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)C1)C)[H])[H])[H] C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2([C@H](O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)C1)C)[H])[H])[H] is A steroid glucosiduronic acid that is 17alpha-estradiol in which the hydroxy hydrogen at position 17 has been replaced by a beta-D-glucuronyl residue. Its functional parent is 17alpha-estradiol . It is a conjugate acid of 17alpha-estradiol 17-O-(beta-D-glucuronide)(1-) .   It is also related to or classified as phenols  . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid , 3-hydroxy steroid .
The molecule C[C@@H](CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O is a HETE having a (19S)-hydroxy group and all-cis double bonds at positions 5, 8, 11 and 14. It has a role as a mouse metabolite. It derives from an icosa-5,8,11,14-tetraenoic acid and an arachidonic acid.
The molecule C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O is a maltose phosphate having a single monophosphate group placed at position 6'. It is a conjugate acid of a maltose 6'-phosphate(2-).
The molecule C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=C(C=C3)F C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=C(C=C3)F is N-[(4S,7R,8R)-5-[(4-fluorophenyl)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]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C=1(N=CNC1)C[C@H](C(=O)[O-])[NH3+] C=1(N=CNC1)C[C@H](C(=O)[O-])[NH3+] is A polar amino acid zwitterion restulting from the transfer of a proton from the carboxy group to the alpha-amino group of D-histidine. The major species at pH 7.3. It is also related to or classified as polar amino acid zwitterion  .
The molecule C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3 C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3 is 4-(dimethylamino)-N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2([C@H](O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)C1)C)[H])[H])[H] C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2([C@H](O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)C1)C)[H])[H])[H] is A steroid glucuronide anion that is the conjugate base of 17alpha-estradiol 7-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .
The molecule C1(=CC=C(C=C1)O)CCCCCCCCCCCCCCCCCCC(=O)O C1(=CC=C(C=C1)O)CCCCCCCCCCCCCCCCCCC(=O)O is A monocarboxylic acid that is nonadecanoic acid in which one of the terminal methyl hydrogens is replaced by a 4-hydroxyphenyl group. It is a conjugate acid of 19-(4-hydroxyphenyl)nonadecanoate .  It is also related to or classified as phenols  . It is also related to or classified as monocarboxylic acid .
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)OC)[C@H](C)CO)C)CNC 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)OC)[C@H](C)CO)C)CNC is N-[(3R,9S,10S)-12-[(2R)-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]-4-methoxybenzenesulfonamide. 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]1C(O)O[C@H](COP(O)(=O)OCC[N+](C)(C)C)[C@H](O)[C@@H]1O CC(=O)N[C@H]1C(O)O[C@H](COP(O)(=O)OCC[N+](C)(C)C)[C@H](O)[C@@H]1O is A galactose phosphate consisting of N-acetyl-D-galactosamine having a choline phosphate group at the 6-position. Its functional parent is N-acetyl-D-galactosamine . It is also related to or classified as galactose phosphate , phosphocholines .
The molecule C1=CC(=CC=C1CC(C(=O)O)N)[O] is an alpha-amino-acid radical. It derives from a tyrosine. It is a conjugate base of a tyrosinyl radical cation.
The molecule C([C@H]([C@H]([C@@H](C(=O)CNCC(=O)[O-])O)O)O)O is a glyco-amino-acid anion formed by loss of a proton from the carboxy group of fructosylglycine. It is a conjugate base of a fructosylglycine.
The molecule COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4CCCC4 COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4CCCC4 is (8S,9R,10R)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(O)=O)O)O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](O)CC5)(CC4)C)[H])(CC3)[H])[H])C=C2 O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(O)=O)O)O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](O)CC5)(CC4)C)[H])(CC3)[H])[H])C=C2 is A steroid glucosiduronic acid that consists of 17beta-estradiol having a beta-glucuronyl residue attached at position 3 via a glycosidic linkage. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is 17beta-estradiol . It is a conjugate acid of 17beta-estradiol 3-O-(beta-D-glucuronide)(1-) .   It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid .
The molecule [Cl-].C[NH+](C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1 [Cl-].C[NH+](C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1 is the hydrochloride salt of (S)-bromazine. It is also related to or classified as bromazine hydrochloride  .
The molecule O=C1C(C2=CC=C(O)C=C2)=COC3=C1C=CC(=C3)O[C@H]4O[C@H](CO)[C@H]([C@@H]4O)O O=C1C(C2=CC=C(O)C=C2)=COC3=C1C=CC(=C3)O[C@H]4O[C@H](CO)[C@H]([C@@H]4O)O is 7-O-alpha-D-arabinofuranosyl daidzein. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .
The molecule CCCCCC(/C=C/C=C/C/C=C/CCCC(=O)O)O is a trienoic fatty acid that consists of heptadeca-5,8,10-trienoic acid bearing an additional 12-hydroxy substituent. It has a role as a metabolite. It is a long-chain fatty acid, a trienoic fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a heptadecanoic acid.
The molecule C1=CC(=C(C(=C1)Cl)N=C2C=CC(=O)C=C2CC(=O)O)Cl is a quinone imine that is a metabolite of diclofenac arising from 5-hydroxylation followed by oxidation. It has a role as a drug metabolite. It is a quinone imine, a dichlorobenzene and a monocarboxylic acid. It derives from a diclofenac.
The molecule C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3 C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3 is N-[(4R,7R,8R)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-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 O=C1N(C(C(=O)O)C(OC(=O)CC(OC(=O)CC(CC(=O)OC2OC(C(OC)C(C2OC)OC(=O)CCC(=O)O)CC)C)CCCC=CCCCCCC)CN(C1C(O[C@@H]3O[C@H](CN)[C@H](C3)O)[C@H]4O[C@@H](N5C(=O)NC(=O)C=C5)C[C@@H]4O)C)C O=C1N(C(C(=O)O)C(OC(=O)CC(OC(=O)CC(CC(=O)OC2OC(C(OC)C(C2OC)OC(=O)CCC(=O)O)CC)C)CCCC=CCCCCCC)CN(C1C(O[C@@H]3O[C@H](CN)[C@H](C3)O)[C@H]4O[C@@H](N5C(=O)NC(=O)C=C5)C[C@@H]4O)C)C is Muraminomicin A. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .
The molecule O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C([O-])=O)O)O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](O)CC5)(CC4)C)[H])(CC3)[H])[H])C=C2 O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C([O-])=O)O)O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](O)CC5)(CC4)C)[H])(CC3)[H])[H])C=C2 is A steroid glucuronide anion that is the conjugate base of 17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.   It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion , estrane conjugate .
The molecule [Cl-].C[NH+](C)CCO[C@H](c1ccccc1)c1ccc(Br)cc1 [Cl-].C[NH+](C)CCO[C@H](c1ccccc1)c1ccc(Br)cc1 is the hydrochloride salt of (R)-bromazine. It is also related to or classified as bromazine hydrochloride  .
The molecule C(C(=O)[C@H]([C@H]([C@@H](C(=O)[O-])O)O)O)O is conjugate base of D-tagaturonic acid. It has a role as an Escherichia coli metabolite. It is a conjugate base of a D-tagaturonic acid.
The molecule CCCCCCCCCCC(=O)NCC(=O)O is an N-acylglycine with an acyl group that is undecanoyl. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from a glycine and an undecanoic acid.
The molecule O=C(O)/C=C/C=C/[C@H]1[C@H](C(=C[C@@H]2[C@@H]1[C@@H](CC[C@H]2O)C)C)/C(=C/C)/C O=C(O)/C=C/C=C/[C@H]1[C@H](C(=C[C@@H]2[C@@H]1[C@@H](CC[C@H]2O)C)C)/C(=C/C)/C is Carneic acid A. It is also related to or classified as medium-chain fatty acid  .
The molecule [H]C(=NC1=CC=CC=C1NS(=O)(=O)C1=CC=C(C)C=C1)C1=CC=CC=C1NS(=O)(=O)C1=CC=C(C)C=C1 [H]C(=NC1=CC=CC=C1NS(=O)(=O)C1=CC=C(C)C=C1)C1=CC=CC=C1NS(=O)(=O)C1=CC=C(C)C=C1 is A sulfonamide that consists of two moieties of 4-methyl-N-phenylbenzenesulfonamide connected to each other at position 2 by an aldimine linker. It is a ATP-competitive inhibitor of sphingosine kinase that targets both SK1 and SK2 (Ki values of 27 muM and 6.9 muM, respectively) and exhibits anti-cancer properties. It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of apoptosis inducer . It has the role of EC 2.7.1.91 (sphingosine kinase) inhibitor .  It is also related to or classified as aldimine  . It is also related to or classified as sulfonamide  . It is also related to or classified as toluenes .