anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC(C)(C)[C@H]1CC[C@]2(CC(C)(CCO)OO2)CC1 CC(C)(C)[C@H]1CC[C@]2(CC(C)(CCO)OO2)CC1 is an oxaspiro compound that is 1,2-dioxaspiro[4.5]decane substituted by methyl, 2-hydroxyethyl and tert-butyl groups at positions 3, 3 and 8, respectivey (the 5s,8s-stereoisomer). It induces ferroptosis in cancer cells by indirectly inhibiting glutathione peroxidase 4 (GPX4) enzymatic function and directly oxidizes iron leading to widespread lipid peroxidation. It has the role of ferroptosis inducer . It has the role of antineoplastic agent . It is also related to or classified as primary alcohol  . It is also related to or classified as organic peroxide , organic heterobicyclic compound , oxaspiro compound .
The molecule CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=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=CC=CC=C3)C)OC)C is 1-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-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 CC(C[C@@H](CC(=O)[O-])O)=O CC(C[C@@H](CC(=O)[O-])O)=O is major microspecies at pH 7.3. It is also related to or classified as 3-hydroxy-5-oxohexanoate  .
The molecule O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O)CO)[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O)CO)[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C is an alpha-L-Fucp-(1->2)-D-Glcp in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is alpha-D-glucose . Its functional parent is alpha-L-fucose . It is also related to or classified as alpha-L-Fucp-(1->2)-D-Glcp  .
The molecule C(=CCCCCCCCC(O)=O)C=CC(CCCCC)=O C(=CCCCCCCCC(O)=O)C=CC(CCCCC)=O is an oxooctadecadienoic acid that is 9,11-octadecadienoic acid in which the oxo group is located at position 13. It is also related to or classified as enone  . It is also related to or classified as oxooctadecadienoic acid .
The molecule C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C is N-[(4S,7R,8S)-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-methylbenzenesulfonamide. 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](OCCCCC[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](OCCCCC[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#14-CoA. It is also related to or classified as organic molecular entity .
The molecule C1=C(NC(=C1)O)C(=O)O is a pyrrolecarboxylic acid having the carboxy group at the 2-position as well as a hydroxy group at the 5-position. It is a conjugate acid of a 5-hydroxypyrrole-2-carboxylate.
The molecule C[C@@H](CO)NC(=O)CC[C@@H](C(=O)[O-])[NH3+] is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N-(gamma-L-glutamyl)-L-alaninol; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a N-(gamma-L-glutamyl)-L-alaninol.
The molecule CCC/C=C/C=C/C1C[C@H]([C@H](C(=O)[C@H]1C=O)O)O is an antibiotic produced by Penicillium frequentans Westling. It has a role as a Penicillium metabolite. It is a carbocyclic antibiotic and a hydroxycyclohexanone.
The molecule C[NH+]1CCc2ccccc2C1Cc1ccccc1 C[NH+]1CCc2ccccc2C1Cc1ccccc1 is conjugate acid of 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline arising from protonation of the tertiary amino group. It is a conjugate acid of 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline . It is also related to or classified as ammonium ion derivative .
The molecule CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@H](CCCCO1)C)[C@@H](C)CO)C CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@H](CCCCO1)C)[C@@H](C)CO)C is 4-chloro-N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(C)C[C@H](NC(=O)CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 CC(C)C[C@H](NC(=O)CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 is A tetrapeptide compound with a succinyl group at the N-terminal and a 7-amino-4-methylcoumarin group at the C-terminal. It has the role of fluorochrome . It is also related to or classified as tetrapeptide  . It is also related to or classified as 7-aminocoumarins .
The molecule O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3OC)C4=CC=C(O)C=C4)CO)[C@@H]5OC([C@@H](O)C(O)[C@H]5O)CO O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3OC)C4=CC=C(O)C=C4)CO)[C@@H]5OC([C@@H](O)C(O)[C@H]5O)CO is Sexangularetin 3-sophoroside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C(C(O)=O)C/C=C\C/C=C\C/C=C\C=C\[C@@H](C/C=C\C/C=C\CCO)O C(C(O)=O)C/C=C\C/C=C\C/C=C\C=C\[C@@H](C/C=C\C/C=C\CCO)O is A dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14R- and 22-positions. It has the role of anti-inflammatory agent . It has the role of human xenobiotic metabolite . It is a conjugate acid of (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoate . It is also related to or classified as secondary allylic alcohol  .  It is also related to or classified as omega-hydroxy-long-chain fatty acid  . It is also related to or classified as dihydroxydocosahexaenoic acid .
The molecule C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[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)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)C is 1-[(3R,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]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H](CCC1=CC=CC=C1)NC[C@@H](O)C1=CC(C(N)=O)=C(O)C=C1 C[C@@H](CCC1=CC=CC=C1)NC[C@@H](O)C1=CC(C(N)=O)=C(O)C=C1 is A 2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide that has 1S,2S-configuration. It is also related to or classified as 2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide  .
The molecule C[C@@H]1O[C@@H](OCCCCC[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](OCCCCC[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#14. It is also related to or classified as organic molecular entity .
The molecule C[C@@H]1[C@H](CC[C@]2([C@H]1CC=C3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C)O is a 3beta-hydroxy steroid. It has a role as a mouse metabolite. It derives from a hydride of a stigmastane.
The molecule CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(CCCC1(C)C)C is a fatty acid ester formed between linoleic acid and all-trans-retinol. It derives from an all-trans-retinol and a linoleic acid.
The molecule CC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CCC(=O)C(=O)[O-] is a dicarboxylic acid dianion resulting from the deprotonation of both of the carboxy groups of N-(4-carboxy-4-oxobutanoyl)-L-ethylglycylglycine. The major species at pH 7.3. It is a conjugate base of a N-(4-carboxy-4-oxobutanoyl)-L-ethylglycylglycine.
The molecule CCC1=C(C)C(=O)NC1Cc1[nH]c(Cc2[nH]c(CC3NC(=O)C(CC)=C3C)c(C)c2CCC(O)=O)c(CCC(O)=O)c1C CCC1=C(C)C(=O)NC1Cc1[nH]c(Cc2[nH]c(CC3NC(=O)C(CC)=C3C)c(C)c2CCC(O)=O)c(CCC(O)=O)c1C is A member of the class of bilanes that is a colourless product formed in the intestine by the reduction of bilirubin. It has the role of human metabolite . It is a conjugate acid of urobilinogen(2-) . It is also related to or classified as bilanes .
The molecule S=c1[nH]cnc2nc[nH]c12 S=c1[nH]cnc2nc[nH]c12 is A member of the class of purines that is 6,7-dihydro-1H-purine carrying a thione group at position 6. An adenine analogue, it is used in the treatment of acute lymphocytic leukemia (ALL), chronic myeloid leukemia (CML), Crohn's disease, and ulcerative colitis. It has the role of anticoronaviral agent . It has the role of antimetabolite . It has the role of antineoplastic agent . It is also related to or classified as purines .
The molecule [H][C@]12CC=C(C)[C@@]([H])(CCC(C)=CCC\C(C)=C\C1)C2(C)C [H][C@]12CC=C(C)[C@@]([H])(CCC(C)=CCC\C(C)=C\C1)C2(C)C is A diterpene that is produced by a diterpene synthase from Cephalotaxus sinensis. It has the role of plant metabolite . It is also related to or classified as diterpene  . It is also related to or classified as polycyclic olefin , carbobicyclic compound .
The molecule C[C@H]1OC(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]1[NH3+] C[C@H]1OC(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]1[NH3+] is conjugate base of dTDP-4-amino-4,6-dideoxy-D-galactose having both the OH groups of the diphosphate deprotonated and a cationic amino group on the sugar ring. It is also related to or classified as nucleotide-sugar oxoanion .
The molecule [O-]C(CCC[C@@H](/C=C/C=C\CCCCCCCCCCC)OO)=O [O-]C(CCC[C@@H](/C=C/C=C\CCCCCCCCCCC)OO)=O is (5S)-hydroperoxy-(6E,8Z)-icosadienoate(1-). Its functional parent is (5Z,8Z)-icosadienoate(1-) . It is also related to or classified as organic molecular entity .
The molecule C(C([O-])=O)C/C=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\CCO)O C(C([O-])=O)C/C=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\CCO)O is A dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as omega-hydroxy-long-chain fatty acid anion  . It is also related to or classified as dihydroxydocosahexaenoate .
The molecule [H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP(O)(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)n4c[n+](c5cc(O)ccc45)[Co-4]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O [H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP(O)(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)n4c[n+](c5cc(O)ccc45)[Co-4]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O is cobamide in which 5-hydroxy-1H-benzimidazole is attached by a glycosyl link from its N-1 to the C-1 of the ribose moiety. It has the role of cofactor . It is a conjugate acid of 5-hydroxybenzimidazolylcob(I)amide(1-) . It is also related to or classified as cobamides .
The molecule C[C@@H]1O[C@@H](OCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O C[C@@H]1O[C@@H](OCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O is conjugate base of bhos#14. It is also related to or classified as organic molecular entity .
The molecule C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)OP(=O)(O)O is a D-glucopyranose 6-phosphate in which the anomeric centre has beta-configuration. It has a role as an epitope and a mouse metabolite. It derives from a beta-D-glucose. It is a conjugate acid of a beta-D-glucose 6-phosphate(2-).
The molecule C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CC2=CNC3=CC=CC=C32)/C=C/C(=C/[C@H](C)[C@H](CC4=CC=CC=C4)OC)/C is a microcystin consisting of D-alanyl, L-leucyl, (3S)-3-methyl-D-beta-aspartyl, L-tryptophanyl, (2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. It has a role as a bacterial metabolite, an environmental contaminant and a xenobiotic.
The molecule CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O is a beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is hexacosanoyl. It has a role as a mouse metabolite. It derives from a hexacosanoic acid.
The molecule O=C1O[C@@H](C(O)(C)C)CCC(=CCCC(C)=CCOC2=C(C=3CN([C@H]1CCC(=O)OC)C(=O)C3C=C2O)O)C O=C1O[C@@H](C(O)(C)C)CCC(=CCCC(C)=CCOC2=C(C=3CN([C@H]1CCC(=O)OC)C(=O)C3C=C2O)O)C is Emericellolide C. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .
The molecule Oc1c2ccoc2cc2oc(=O)ccc12 Oc1c2ccoc2cc2oc(=O)ccc12 is bergaptol. It is a conjugate acid of bergaptol(1-) .  It is also related to or classified as 5-hydroxyfurocoumarin  . It is also related to or classified as psoralens .
The molecule [NH3+][C@@H](CC#N)C([O-])=O [NH3+][C@@H](CC#N)C([O-])=O is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-cyano-L-alanine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of 3-cyano-L-alaninate . It is also related to or classified as L-alpha-amino acid zwitterion  .
The molecule C(C(O)=O)C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\CCO)O C(C(O)=O)C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\CCO)O is A dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14S- and 22-positions. It has the role of anti-inflammatory agent . It has the role of human xenobiotic metabolite . It is a conjugate acid of (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoate . It is also related to or classified as secondary allylic alcohol  .  It is also related to or classified as omega-hydroxy-long-chain fatty acid  . It is also related to or classified as dihydroxydocosahexaenoic acid .
The molecule C[C@@H]1O[C@@H](OCCC[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](OCCC[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#12-CoA. It is also related to or classified as organic molecular entity .
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[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)O)O)CO)CO)CO)O)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O is a linear amino pentasaccharide comprising D-glucose at the reducing end with a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety at the 4-position. It has a role as an epitope. It is an amino pentasaccharide and a galactosamine oligosaccharide.
The molecule C[C@H](C(=O)NCC(=O)NCC(=O)O)N is a tripeptide composed of one D-alanine and two glycine residues joined in sequence. It has a role as a metabolite.
The molecule CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)O is a single-strand DNA oligonucleotide comprised of four deoxyadenosine, eight deoxycytidine, four thymidine and two deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence C-C-G-T-C-C-A-T-A-A-T-C-A-C-T-C-G-C.
The molecule [O-]C(=O)CCCCCCCC=C [O-]C(=O)CCCCCCCC=C is A medium-chain, unsaturated, straight-chain fatty acid anion and the conjugate base of  dec-9-enoic acid (caproleic acid), arising from deprotonation of the carboxylic acid group.   It is also related to or classified as medium-chain fatty acid anion  . It is also related to or classified as unsaturated fatty acid anion , straight-chain fatty acid anion .
The molecule C[C@@H](CCC1=CC=CC=C1)NC[C@H](O)C1=CC(C(N)=O)=C(O)C=C1 C[C@@H](CCC1=CC=CC=C1)NC[C@H](O)C1=CC(C(N)=O)=C(O)C=C1 is A 2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide that has 1R,2S-configuration. It is also related to or classified as 2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide  .
The molecule C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F is 1-[[(3S,9S,10R)-16-(dimethylamino)-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]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
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,8R)-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([O-])=O)C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\CCO)O C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\CCO)O is A dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as omega-hydroxy-long-chain fatty acid anion  . It is also related to or classified as dihydroxydocosahexaenoate .
The molecule CCC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC6=CNC=N6)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)N is a linear 27-membered polypeptide comprising the sequence Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Glu-Asn-Pro-Val-Val-His-Phe-Phe-Tyr-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the lysyl residue at position 91 replaced by tyrosyl [MBP83-99(Y(91))] and with an (L-lysylglycyl)5 [(KG5)] linker attached to the glutamine(83) (E(83)) residue.
The molecule CCOC(N1CCN(CC1)\[N+](=N\OC=2C=CC(=CC2[N+]([O-])=O)[N+]([O-])=O)\[O-])=O CCOC(N1CCN(CC1)\[N+](=N\OC=2C=CC(=CC2[N+]([O-])=O)[N+]([O-])=O)\[O-])=O is JS-K. It has the role of antineoplastic agent . It is also related to or classified as organic molecular entity .
The molecule C[C@@H]1O[C@@H](OCCC[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](OCCC[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#12. It is also related to or classified as organic molecular entity .
The molecule CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC3[C@@H]([C@H]([C@H]([C@H](O3)C(=O)O)O)O)O)O is a dTDP-sugar where the sugar component is D-galacturonic acid. It is a member of galacturonic acids and a dTDP-sugar. It derives from a D-galactopyranuronic acid. It is a conjugate acid of a dTDP-D-galacturonate(3-).
The molecule C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O)N6C=NC7=C(N=CN=C76)N)N8C=NC9=C(N=CN=C98)N)O is a polynucleotide comprised of 2'-deoxyadenosine units connected via 3'->5' phosphodiester linkages. It is sometimes attached to eukaryotic messenger RNA and stabilizes the molecule before transport from the nucleus into the cytoplasm. It contains a 2'-deoxyadenosine 5'-monophosphate residue, a dAMP 3'-end residue and a dAMP 5'-end residue.
The molecule CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C(/C(F)(F)F)\\Cl)C is a carboxylic ester obtained by formal condensation between 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid and cyano(3-phenoxyphenyl)methanol. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It is an aromatic ether, a nitrile, an organochlorine compound, an organofluorine compound and a cyclopropanecarboxylate ester. It derives from a 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid.
The molecule CCN(CCCOC1=CC2=C(C=C1)C(NC1=NNC(CC(=O)NC3=CC(F)=CC=C3)=C1)=NC=N2)CCOP(O)(O)=O CCN(CCCOC1=CC2=C(C=C1)C(NC1=NNC(CC(=O)NC3=CC(F)=CC=C3)=C1)=NC=N2)CCOP(O)(O)=O is A dihydrogen phosphate prodrug of a pyrazoloquinazoline aurora kinase inhibitor AZD1152-hydroxyquinazoline pyrazol anilide(HQPA) and is converted rapidly to the active AZD1152-HQPA in plasma. It has the role of antineoplastic agent . It has the role of prodrug . It has the role of Aurora kinase inhibitor . Its functional parent is AZD-1152 . It is also related to or classified as anilide  . It is also related to or classified as secondary carboxamide  .      It is also related to or classified as monofluorobenzenes  . It is also related to or classified as monoalkyl phosphate , pyrazoles , quinazolines , secondary amino compound , tertiary amino compound .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C is (5S,6R,9R)-14-[(4-chlorophenyl)sulfonylamino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [C@H]1(SC(=NO)CC=2C3=CC=CC=C3NC2)[C@H](O)[C@H]([C@@H]([C@H](O1)CO)O)O [C@H]1(SC(=NO)CC=2C3=CC=CC=C3NC2)[C@H](O)[C@H]([C@@H]([C@H](O1)CO)O)O is A desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxy(indol-3-yl)ethanethioamide with beta-D-glucopyranose. It is also related to or classified as desulfoglucosinolic acid  .
The molecule C1=C(C=C(C(=C1[N+](=O)[O-])O)Br)CC(=O)O is a member of the class of phenylacetic acids in which the phenyl group is substituted by bromo, hydroxy, and nitro groups at position 3, 4, and 5 respectively. It is a member of 2-nitrophenols, a member of bromobenzenes and a member of phenylacetic acids.
The molecule C[C@@H]1O[C@@H](OCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O C[C@@H]1O[C@@H](OCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O is conjugate base of bhos#12. It is also related to or classified as organic molecular entity .