anonymous041/ChEBI-Augmented huggingface dataset:
The molecule OC(=O)C\C=C\C=C/C=C=CC#CC#C OC(=O)C\C=C\C=C/C=C=CC#CC#C is A straight-chain polyunsaturated fatty acid comprising tridecanoic acid having (E)- and (Z)-double bonds at positions 3 and 5 respectively, an allenic system at positions 7-9 and triple bonds at positions 10 and 12. It is also related to or classified as long-chain fatty acid  .    It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as allenic fatty acid , acetylenic fatty acid , straight-chain fatty acid , polyunsaturated fatty acid .
The molecule O=S(=O)(N1CC2=C(C=CC(=C2)C#N)N(CC2=CN=CN2)C[C@H]1CC1=CC=CC=C1)C1=CC=CS1 O=S(=O)(N1CC2=C(C=CC(=C2)C#N)N(CC2=CN=CN2)C[C@H]1CC1=CC=CC=C1)C1=CC=CS1 is A member of the class of benzodiazepines that is 2,3,4,5-tetrahydro-1H-1,4-benzodiazepine substituted by (1H-imidazol-5-yl)methyl, benzyl, (thiophen-2-yl)sulfonyl, and cyano groups at positions 1, 3R, 4 and 7, respectively. It is a potent inhibitor of farnesyltransferase (IC50 = 1.35nM) which was under clinical development for the treatment of solid tumors. It has the role of antineoplastic agent . It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor . It has the role of apoptosis inducer . It is also related to or classified as nitrile  .     It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes , benzodiazepine , imidazoles , thiophenes .
The molecule C[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O C[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O is A 5-deoxyribose phosphate consisting of 5-deoxy-alpha-D-ribose having the phospho group located at the 1-position. Its functional parent is 5-deoxy-alpha-D-ribofuranose . Its functional parent is alpha-D-ribose 1-phosphate . It is a conjugate acid of 5-deoxy-alpha-D-ribose 1-phosphate(2-) . It is also related to or classified as 5-deoxyribose phosphate .
The molecule C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3F C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3F is N-[(5R,6S,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-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 ON=C1C2=C(C=CC(=C2)S(=O)(=O)NC2CCCCC2)C2=C1C=C(C=C2)S(=O)(=O)NC1CCCCC1 ON=C1C2=C(C=CC(=C2)S(=O)(=O)NC2CCCCC2)C2=C1C=C(C=C2)S(=O)(=O)NC1CCCCC1 is A fluorene that is N-9H-fluoren-9-ylidenehydroxylamine substituted by N-cyclohexylsulfonyl groups at positions 2 and 7. It induces ferroptosis via degradation of GPX4 and also binds and activates squalene synthase. It has the role of ferroptosis inducer . It has the role of EC 1.11.1.9 (glutathione peroxidase) inhibitor . Its functional parent is 9-hydroxyiminofluorene-2,7-disulfonamide .  It is also related to or classified as ketoxime  . It is also related to or classified as sulfonamide  . It is also related to or classified as fluorenes .
The molecule C12=C(N[C@@](C(C(C)O)O)(CN1)[H])C(NC(=N2)N)=O C12=C(N[C@@](C(C(C)O)O)(CN1)[H])C(NC(=N2)N)=O is A 5,6,7,8-tetrahydrobiopterin in which the stereocentre at position 6 has R-configuration. It is also related to or classified as 5,6,7,8-tetrahydrobiopterin  .
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)CC4=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)CC4=CC=NC=C4 is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-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@H](CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O C[C@H](CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O is coA ester of bkas#16. It is also related to or classified as organic molecular entity .
The molecule C/C(=N/O)/C(=O)O is an oxime obtained via formal condensation of pyruvic acid with hydroxylamine. It is a conjugate acid of a pyruvate oxime.
The molecule C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C is a bile acid anion that is the conjugate base of 3alpha,7alpha,12beta-trihydroxy-5beta-cholanic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite. It is a conjugate base of a 3alpha,7alpha,12beta-trihydroxy-5beta-cholanic acid.
The molecule C[N+](C)(C)CC(=O)[O-] is the amino acid betaine derived from glycine. It has a role as a fundamental metabolite. It is an amino-acid betaine and a glycine derivative. It is a conjugate base of a N,N,N-trimethylglycinium.
The molecule [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C is A polyprenol diphosphate compound having nine prenyl units with undefined stereochemistry about the double bonds. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as polyprenyl diphosphate .
The molecule [H]C(=O)C(O)C1=CC=C(O)C(OC)=C1 [H]C(=O)C(O)C1=CC=C(O)C(OC)=C1 is A member of the class of glycolaldehydes that is 3,4-dihydroxymandelaldehyde in which the hydroxy group at position 4 is replaced by a methoxy group. It has the role of mouse metabolite . Its functional parent is 3,4-dihydroxymandelaldehyde .   It is also related to or classified as phenols  . It is also related to or classified as glycolaldehydes , monomethoxybenzene .
The molecule C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)C1=O C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)C1=O is dianion of GDP-4-dehydro-6-deoxy-alpha-D-mannose arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as nucleotide-sugar oxoanion .
The molecule [NH3+][C@@H](Cc1c[nH]cn1)C([O-])=O [NH3+][C@@H](Cc1c[nH]cn1)C([O-])=O is zwitterionic form of L-histidine having an anionic carboxy group and a protonated alpha-amino group. It is also related to or classified as polar amino acid zwitterion  . It is also related to or classified as amino-acid zwitterion .
The molecule [C@@]12([C@]3([C@](CC[C@@]1([C@@]4(C(C[C@H](CC4)OS(O)(=O)=O)=CC2)C)[H])([C@](CC3)([C@H](C)CC[C@@H](C(C)C)OS(O)(=O)=O)[H])C)[H])[H] [C@@]12([C@]3([C@](CC[C@@]1([C@@]4(C(C[C@H](CC4)OS(O)(=O)=O)=CC2)C)[H])([C@](CC3)([C@H](C)CC[C@@H](C(C)C)OS(O)(=O)=O)[H])C)[H])[H] is A steroid sulfate that is (24S)-24-hydroxycholesterol in which both hydroxy hydrogens have been replaced by sulfo groups. Its functional parent is (24S)-24-hydroxycholesterol . It is a conjugate acid of (24S)-hydroxycholesterol 3,24-disulfate(2-) . It is also related to or classified as steroid sulfate .
The molecule CCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC([O-])=O CCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC([O-])=O is A polyunsaturated fatty acid anion that is the conjugate base of 11,12-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is arachidonate .   It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as EET(1-) , polyunsaturated fatty acid anion .
The molecule NCC(=O)CCC(O)=O NCC(=O)CCC(O)=O is the simplest delta-amino acid in which the hydrogens at the gamma position are replaced by an oxo group. It is metabolised to protoporphyrin IX, a photoactive compound which accumulates in the skin. Used (in the form of the hydrochloride salt)in combination with blue light illumination for the treatment of minimally to moderately thick actinic keratosis of the face or scalp. It has the role of antineoplastic agent . It has the role of photosensitizing agent . It has the role of dermatologic drug . It has the role of prodrug . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is 4-oxopentanoic acid . It is a conjugate acid of 5-aminolevulinate . It is also related to or classified as delta-amino acid , 4-oxo monocarboxylic acid .
The molecule [H][C@]1(C\C=C(C)/CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1)C(\C)=C\C1=CSC(C)=N1 [H][C@]1(C\C=C(C)/CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1)C(\C)=C\C1=CSC(C)=N1 is an epithilone that is epithilone C in which the hydrogen at position 13 of the oxacyclohexadec-13-ene-2,6-dione macrocycle has been replaced by a methyl group. It has the role of microtubule-stabilising agent . It is also related to or classified as epothilone .
The molecule [Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]S([O-])(=O)=O.[OH-].[OH-].[OH-].[OH-].[OH-].[OH-] [Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]S([O-])(=O)=O.[OH-].[OH-].[OH-].[OH-].[OH-].[OH-] is tetracopper hexahydroxide sulphate. It has the role of fungicide . It is also related to or classified as organic molecular entity .
The molecule C[C@H](CCCCCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O C[C@H](CCCCCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O is conjugate base of bkas#16. It is also related to or classified as organic molecular entity .
The molecule CCNC1=NC(=NC(=N1)Cl)NCC is a diamino-1,3,5-triazine that is N,N'-diethyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine.
The molecule CCCCCCCCCCCCCCCCC[C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)NC(=O)[C@@H](CCCCCCCCCCCCCCCCC)O)O is a glycosylceramide in which alpha-D-glucuronic acid is linked glycosidically to a 3-hydroxy-2-{[(2R)-2-hydroxynonadecanoyl]amino}icosyl moiety. Present in the cell walls of Sphingomonas bacteria.
The molecule C[C@H]1[C@@H]2[C@@H](C(=O)[C@]3([C@H]([C@]2(C=CC1=O)C)CC[C@@H]\\4[C@@]3(C[C@@H](/C4=C(/CCCC(C)(C)O)\\C(=O)O)OC(=O)C)C)C)OC(=O)C is a tetracyclic triterpenoid that is 29-nordammara-1,17(20)-diene substituted by acetoxy groups at positions 6 and 16, a carboxy group at position 21, a hydroxy group at position 25 and oxo groups at positions 3 and 7 respectively. It is isolated from the marine-derived fungal strain Aspergillus sydowii PFW1-13 and exhibits antibacterial activity. It has a role as an antibacterial agent and an Aspergillus metabolite. It is a tetracyclic triterpenoid, an acetate ester, a tertiary alcohol, an oxo monocarboxylic acid, a cyclic ketone, a 3-oxo-Delta(1) steroid and an alpha,beta-unsaturated monocarboxylic acid.
The molecule CCCCC\C=C/CCCCCCCC([O-])=O CCCCC\C=C/CCCCCCCC([O-])=O is A monounsaturated fatty acid anion that is the conjugate base of (9Z)-pentadecenoic acid resulting from the deprotonation of the carboxy group; Major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  .  It is also related to or classified as monounsaturated fatty acid anion  . It is also related to or classified as straight-chain fatty acid anion .
The molecule OC(=O)C[C@@H](N)C1=NC=C(O)C=C1 OC(=O)C[C@@H](N)C1=NC=C(O)C=C1 is (3R)-3-Amino-3-(5-hydroxy-2-pyridinyl)propanoic acid. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule [H][C@]1(CC2=CC(=O)C(=O)C=C2N1)C([O-])=O [H][C@]1(CC2=CC(=O)C(=O)C=C2N1)C([O-])=O is conjugate base of L-dopachrome. It has the role of human metabolite . It is also related to or classified as alpha-amino-acid anion .
The molecule C[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O C[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O is an organophosphate oxoanion resulting from the removal of two protons from the phosphate group of 5-deoxy-alpha-D-ribose 1-phosphate. It is also related to or classified as organophosphate oxoanion .
The molecule OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1 is conjugate base of vitexin arising from deprotonation of the 7-hydroxy group; major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .
The molecule C(CCC)C[C@@H]1[C@H](C/C=C\C/C=C\C/C=C\CCCC(O)=O)O1 C(CCC)C[C@@H]1[C@H](C/C=C\C/C=C\C/C=C\CCCC(O)=O)O1 is A 14,15-EET in which the epoxy moiety has 14S,15R-configuration. It is a conjugate acid of (14S,15R)-EET(1-) . It is also related to or classified as 14,15-EET  .
The molecule C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)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=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C is N-[(4S,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]-4-fluorobenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [C@@]12([C@]3([C@](CC[C@@]1([C@@]4(C(C[C@H](CC4)OS([O-])(=O)=O)=CC2)C)[H])([C@](CC3)([C@H](C)CC[C@@H](C(C)C)OS([O-])(=O)=O)[H])C)[H])[H] [C@@]12([C@]3([C@](CC[C@@]1([C@@]4(C(C[C@H](CC4)OS([O-])(=O)=O)=CC2)C)[H])([C@](CC3)([C@H](C)CC[C@@H](C(C)C)OS([O-])(=O)=O)[H])C)[H])[H] is A steroid sulfate oxoanion obtained by deprotonation of the sulfo groups of (24S)-hydroxycholesterol 3,24-disulfate. It is also related to or classified as cholestane conjugate , steroid sulfate oxoanion .
The molecule C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C is N-[(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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1=CC2=CC=CC=C2C=N1 CC1=CC2=CC=CC=C2C=N1 is an isoquinoline substituted by a methyl group at position 3. It has the role of bacterial xenobiotic metabolite . It is also related to or classified as isoquinolines .
The molecule C[C@H](CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O C[C@H](CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O is conjugate base of bkas#14-CoA. It is also related to or classified as organic molecular entity .
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of arachidonic acid with methanol. It has a role as a human blood serum metabolite. It derives from an arachidonic acid.
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC[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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoic acid. It is a 3-hydroxy fatty acyl-CoA, a (S)-3-hydroxyacyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-CoA(4-).
The molecule C1=C(C=C(C(=C1C(=O)O)N)O)O is a dihydroxybenzoic acid that is 3,5-dihydroxybenzoic acid substituted by an amino group at position 2. It is a dihydroxybenzoic acid and a substituted aniline. It derives from an anthranilic acid.
The molecule O1C(C(O)C(O)C(O)C1OC=2C3=C(O/C(/C3=O)=C\C4=CC(O)=C(O)C(O)=C4)C=C(O)C2)CO O1C(C(O)C(O)C(O)C1OC=2C3=C(O/C(/C3=O)=C\C4=CC(O)=C(O)C(O)=C4)C=C(O)C2)CO is Bractein. It is also related to or classified as glycoside  . It is also related to or classified as aurones  .
The molecule C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C is 1-(2-fluorophenyl)-3-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@@H](O)[C@@H](O)C[C@@]31OC2=O [H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@@H](O)[C@@H](O)C[C@@]31OC2=O is gibberellin A34. It is a conjugate acid of gibberellin A34(1-) .  It is also related to or classified as lactone  . It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .
The molecule OC[C@@H]1CC=C(O)C(=O)[C@H]1O OC[C@@H]1CC=C(O)C(=O)[C@H]1O is A cyclic ketone comprising cyclohexen-2-one having hydroxy groups at the 2- and 6-positions and a hydroxymethyl group at the 5-position. Its functional parent is cyclohex-2-enone . It is a conjugate acid of (4S,5S)-5-hydroxy-4-(hydroxymethyl)-6-oxocyclohex-1-en-1-olate . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as cyclic ketone .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=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=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C is N-[(5R,6R,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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@@H](O)CC[C@@]31COC2=O [H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@@H](O)CC[C@@]31COC2=O is gibberellin A37.  It is also related to or classified as lactone  . It is also related to or classified as C20-gibberellin , gibberellin monocarboxylic acid .
The molecule [C@@]12([C@]3([C@](CC[C@@]1([C@@]4(C(C[C@H](CC4)OS(O)(=O)=O)=CC2)C)[H])([C@](CC3)([C@H](C)CC[C@@H](C(C)C)O)[H])C)[H])[H] [C@@]12([C@]3([C@](CC[C@@]1([C@@]4(C(C[C@H](CC4)OS(O)(=O)=O)=CC2)C)[H])([C@](CC3)([C@H](C)CC[C@@H](C(C)C)O)[H])C)[H])[H] is A steroid sulfate that is (24S)-24-hydroxycholesterol carrying a single sulfo substituent at the O-3 position. Its functional parent is (24S)-24-hydroxycholesterol . It is a conjugate acid of (24S)-hydroxycholesterol 3-sulfate(1-) . It is also related to or classified as steroid sulfate , 24-hydroxy steroid .
The molecule C1CCN(CC1)CC(CONC(C=2C=CC=NC2)=N)O.Cl.Cl C1CCN(CC1)CC(CONC(C=2C=CC=NC2)=N)O.Cl.Cl is BGP-15. It has the role of cardioprotective agent . It is also related to or classified as organic molecular entity .
The molecule C[C@H](COC1=CN2N=CN=C(OC3=C(F)C4=C(NC(C)=C4)C=C3)C2=C1C)OC(=O)[C@H](C)N C[C@H](COC1=CN2N=CN=C(OC3=C(F)C4=C(NC(C)=C4)C=C3)C2=C1C)OC(=O)[C@H](C)N is A carboxylic ester resulting from the formal condensation of the carboxy group of L-alanine with the hydroxy group of brivanib. It is a prodrug of brivanib (BMS-540215), a potent oral dual inhibitor of VEGFR-2 and FGFR-1 (IC50 of 25 nM and 148 nM, respectively) and was in development for the treatment of hepatocellular and colon carcinomas. It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of prodrug . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of fibroblast growth factor receptor antagonist . It has the role of apoptosis inducer . Its functional parent is brivanib .  It is also related to or classified as carboxylic ester  . It is also related to or classified as fluoroindole , aromatic ether , diether , L-alanine derivative , pyrrolotriazine .
The molecule C[C@H](CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O C[C@H](CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O is coA ester of bkas#14. It is also related to or classified as organic molecular entity .
The molecule C[C@@H]1CCC=C2[C@]1(C[C@@H](CC2)C(C)(C)O)C is a member of the class of octahydronaphthalenes that is 1,2,3,4,6,7,8,8a-octahydronaphthalene which is substituted by methyl groups at the 8 and 8a positions, and by a 2-hydroxypropan-2-yl group at position 2 (the 2R,8R,8aS stereoisomer). It has a role as a plant metabolite. It is a germacrane sesquiterpenoid, a tertiary alcohol, a member of octahydronaphthalenes and an eremophilane sesquiterpenoid.
The molecule CN1C=NC2=C(C1=O)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O is inosine carrying a methyl substituent at position 1 on the hypoxanthine ring. It has a role as a metabolite. It derives from an inosine.
The molecule C1=CC=C(C=C1)C2=C(N3C=CC=CC3=N2)N=O is a member of the class of imidazopyridines that is imidazo[1,2-a]pyridine substituted at positions 2 and 3 by phenyl and nitroso groups respectively. It is a nitroso compound and an imidazopyridine.
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)CC3CCCCC3 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)CC3CCCCC3 is N-[(3S,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]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]-4-(dimethylamino)butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [C@@]12([C@]3([C@](CC[C@@]1([C@@]4(C(C[C@H](CC4)OS([O-])(=O)=O)=CC2)C)[H])([C@](CC3)([C@H](C)CC[C@@H](C(C)C)O)[H])C)[H])[H] [C@@]12([C@]3([C@](CC[C@@]1([C@@]4(C(C[C@H](CC4)OS([O-])(=O)=O)=CC2)C)[H])([C@](CC3)([C@H](C)CC[C@@H](C(C)C)O)[H])C)[H])[H] is A steroid sulfate oxoanion obtained by deprotonation of the sulfo group of (24S)-hydroxycholesterol 3-sulfate. It is also related to or classified as cholestane conjugate , steroid sulfate oxoanion .
The molecule C[C@H](CCCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O C[C@H](CCCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O is conjugate base of bkas#14. It is also related to or classified as organic molecular entity .
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)OO 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-15(S)-hydroperoxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 2-[(9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine.
The molecule CC1=C2C(=CC(=C1C(=O)OC)O)C(=O)C3=C(C2=O)C(=C(C=C3)C4(C5=C(C(=CC=C5)O)C(=O)C6=C(C(=C(C=C64)O)C(=O)OC)C)O)O is a member of the class of hydroxyanthraquinones isolated from the bark of Scutia myrtina. It has been shown to exhibit antiproliferative and antimalarial activities. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a ring assembly, a dihydroxyanthraquinone and a methyl ester.
The molecule CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O is a linear amino trisaccharide comprised of two beta(1->4)-linked galactose residues linked beta(1->3) to N-acetyl-alpha-D-galactosamine. It is an amino trisaccharide and a galactosamine oligosaccharide.