anonymous041/ChEBI-Augmented huggingface dataset:
The molecule O=CC[C@@]1([C@@]2([C@@](CC[C@H]1C)(C(=CCC2)C)C)[H])C O=CC[C@@]1([C@@]2([C@@](CC[C@H]1C)(C(=CCC2)C)C)[H])C is callicarpenal.  It is also related to or classified as aldehyde  . It is also related to or classified as octahydronaphthalenes , sesquiterpenoid .
The molecule [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(C(O)=O)c1ccsc1)C(O)=O [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(C(O)=O)c1ccsc1)C(O)=O is A penicillin compound having a 6beta-[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino side-group. It has the role of antibacterial drug . It is a conjugate acid of ticarcillin(2-) .  It is also related to or classified as penicillin  . It is also related to or classified as penicillin allergen .
The molecule C(#N)SCSC#N C(#N)SCSC#N is A member of the class of thiocyanates that is methane in which two of the hycrogens have been replaced by thiocyanato groups. Used as a biocide for the control of various pathogens and algae in industrial water systems and as a fungicide for the control of surface moulds and sapstain fungi on wood. It has the role of fungicide . It has the role of antibacterial agent . It is also related to or classified as thiocyanates  .
The molecule OC(=O)\C=C(Cl)\C=C(/Cl)C(O)=O OC(=O)\C=C(Cl)\C=C(/Cl)C(O)=O is 2,4-dichloro-trans,trans-muconic acid. Its functional parent is trans,trans-muconic acid . It is also related to or classified as 2,4-dichloromuconic acid  .
The molecule C1=C2NC(=O)N2C1C3C(C(=NC(=O)N3)N)N is a member of the class of azabicycloalkanes that is 1,3-diazabicyclo[2.2.0]hex-4-en-2-one substituted at position 6 by a 5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl group. It has a role as a Mycoplasma genitalium metabolite. It is an aminopyrimidine, an azabicycloalkane and a pyrimidone.
The molecule O=C(NNC(=O)c1ccccc1)c1ccccc1 O=C(NNC(=O)c1ccccc1)c1ccccc1 is 1,2-dibenzoylhydrazine. Its functional parent is benzohydrazide . It is also related to or classified as carbohydrazide  .
The molecule C1=CC=C(C=C1)[C@H]2[C@H](N([C@@H]2C#N)S(=O)(=O)C3=CC=C(C=C3)F)CO C1=CC=C(C=C1)[C@H]2[C@H](N([C@@H]2C#N)S(=O)(=O)C3=CC=C(C=C3)F)CO is (2S,3R,4S)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule O=C(NCCNC(CCC(C([O-])=O)=O)=O)C[C@](CC(=O)NC[C@@H](C([O-])=O)[NH3+])(C([O-])=O)O O=C(NCCNC(CCC(C([O-])=O)=O)=O)C[C@](CC(=O)NC[C@@H](C([O-])=O)[NH3+])(C([O-])=O)O is A tricarboxylic acid dianion obtained by deprotonation of the three carboxy groups and protonation of the amino group of staphyloferrin B; major species at pH 7.3. It is also related to or classified as tricarboxylic acid dianion .
The molecule C[C@H](C1=CN=C2C(=N1)C(=O)NC(=N2)N)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)O)O)O)O)O is a pterin derivative that is an aspartyl derivative of sarcinapterin with a 7-proton instead of a 7-methyl group in the methanopterin moiety. It derives from a sarcinapterin. It is a conjugate acid of a tatiopterin(5-).
The molecule C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)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)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C is N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O=C(NCCNC(CCC(C(O)=O)=O)=O)C[C@](CC(=O)NC[C@@H](C(O)=O)N)(C(O)=O)O O=C(NCCNC(CCC(C(O)=O)=O)=O)C[C@](CC(=O)NC[C@@H](C(O)=O)N)(C(O)=O)O is A siderophore composed from L-2,3-diaminopropionic acid, citric acid, 1,2-diaminoethane and alpha-ketoglutaric acid units. It has the role of siderophore . It has the role of bacterial metabolite . Its functional parent is citric acid . It is a conjugate acid of staphyloferrin B(2-) .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as oxo carboxylic acid , tricarboxylic acid , tricarboxylic acid amide .
The molecule CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=C(C=C4)Cl)O is tetraanion of 4-chlorobenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 4-chlorobenzoyl-CoA.
The molecule C12=NC(=NC(=C1C=CC(=N2)C=3C=C(CO)C(=CC3)OC)N4[C@H](COCC4)C)N5[C@H](COCC5)C C12=NC(=NC(=C1C=CC(=N2)C=3C=C(CO)C(=CC3)OC)N4[C@H](COCC4)C)N5[C@H](COCC5)C is A pyridopyrimidine that is pyrido[2,3-d]pyrimidine which is substituted at positions 2 and 4 by (3S)-3-methylmorpholin-4-yl groups and at position 5 by a 3-(hydroxymethyl)-4-methoxyphenyl group. It is an mTOR complex 1/2 (mTORC1/2) dual inhibitor [mTOR = mammalian target of rapamycin]. It has the role of antineoplastic agent . It has the role of mTOR inhibitor . It has the role of apoptosis inducer .   It is also related to or classified as pyridopyrimidine  . It is also related to or classified as benzyl alcohols , morpholines , tertiary amino compound .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC is N-[(4R,7R,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)C=O)O)O)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)CO)O)O)O is a cardenolide glycoside that is 3,5,11,14-tetrahydroxy-19-oxocard-20(22)-enolide glycosylated at position 3 by a beta-allosyl-(1->4)-beta-6-deoxyallosyl group. Isolated from Elaeodendron alluaudianum, it exhibits antiproliferative activity against human ovarian cancer and human histiocytic lymphoma cell lines. It has a role as a metabolite and an antineoplastic agent. It is a cardenolide glycoside, a hydroxy steroid, a steroid lactone and a steroid aldehyde.
The molecule [O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(O)=O)c2cc1C [O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(O)=O)c2cc1C is ATTO 520-2. It has the role of fluorochrome . It is also related to or classified as monocarboxylic acid , xanthene dye , organic perchlorate salt .
The molecule NC(=O)C(O)=O NC(=O)C(O)=O is A dicarboxylic acid monoamide resulting from the formal condensation of one of the carboxy groups of oxalic acid with ammonia. It has the role of Escherichia coli metabolite . It is a conjugate acid of oxamate . It is also related to or classified as dicarboxylic acid monoamide .
The molecule O=C(O)[C@@H](NC[C@@H](C(O)=O)N)CCC(=O)O O=C(O)[C@@H](NC[C@@H](C(O)=O)N)CCC(=O)O is an L-glutamic acid derivative obtained by replacement of one of the amino hydrogens of L-glutamic acid has been replaced by a (2S)-2-amino-2-carboxyethyl group. It has the role of bacterial metabolite . It is a conjugate acid of N-[(2S)-2-amino-2-carboxyethyl]-L-glutamate(2-) . It is also related to or classified as tricarboxylic acid , L-glutamic acid derivative .
The molecule [NH3+]CCc1c[nH]cn1 [NH3+]CCc1c[nH]cn1 is an ammonium ion that is the conjugate acid of histamine protonated on the side-chain nitrogen. It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of histamine . It is also related to or classified as ammonium ion derivative .
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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)OS(=O)(=O)O)O)CO)O)O)O)O)O is beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp with beta configuration at the glucose anomeric centre. A trisaccharide derivative that consists of beta-D-glucose having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4.
The molecule CCc1ccc(cc1)C(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C CCc1ccc(cc1)C(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C is A carbohydrazide that is hydrazine in which the amino hydrogens have been replaced by tert-butyl, 3,5-dimethylbenzoyl and 4-ethylbenzoyl groups respectively. It is an insecticide used widely against caterpillars. It has the role of xenobiotic . It has the role of ecdysone agonist . It has the role of environmental contaminant . Its functional parent is N'-benzoyl-N-(tert-butyl)benzohydrazide . It is also related to or classified as carbohydrazide  .
The molecule O=C([O-])[C@@H]([NH2+]C[C@@H](C([O-])=O)N)CCC(=O)[O-] O=C([O-])[C@@H]([NH2+]C[C@@H](C([O-])=O)N)CCC(=O)[O-] is A tricarboxylic acid dianion obtained by deprotonation of the three carboxy groups and protonation of the secondary amino group of N-[(2S)-2-amino-2-carboxyethyl]-L-glutamic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as tricarboxylic acid dianion .
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=CC=C3OC 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=CC=C3OC is N-[(4R,7S,8S)-8-methoxy-5-[(2-methoxyphenyl)methyl]-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[C@@H]1C[C@]2(C(=CC1=O)CC[C@@H]3[C@@]2(C(=O)C[C@]4([C@H]3CC[C@@H]4C(=O)C)C)F)C is a fluorinated steroid that is pregn-4-ene substituted by a fluoro group at position 2, a methyl group at position 2 and oxo groups at positions 3, 11 and 20. It is a 3-oxo-Delta(4) steroid, an 11-oxo steroid, a 20-oxo steroid and a fluorinated steroid. It derives from a progesterone. It derives from a hydride of a pregnane.
The molecule C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(O)=O C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(O)=O is UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid. Its functional parent is UDP-N-acetylmuramoyl-L-alanine . It is a conjugate acid of UDP-N-acetylmuramoyl-L-alanyl-D-glutamate(4-) . It is also related to or classified as UDP-glycopeptide .
The molecule O=C1C(=C(OC)C2=C3OC(=CC(=C3C(=CC2=C1)O)O)C)C4=C5OC(=CC(C5=C(O)C=6C4=CC(OC)=CC6OC)=O)C O=C1C(=C(OC)C2=C3OC(=CC(=C3C(=CC2=C1)O)O)C)C4=C5OC(=CC(C5=C(O)C=6C4=CC(OC)=CC6OC)=O)C is (aS)-asperpyrone A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C=CCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O is an alkenylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose having a 5-[(sulfooxy)imino]pent-1-en-5-yl group attached to the anomeric sulfur. It is a conjugate acid of a gluconapin(1-).
The molecule N(N=O)(CC(C)=O)CC(C)=O N(N=O)(CC(C)=O)CC(C)=O is A nitrosamine that is iminodiacetone that is substituted by a nitroso group at the N-atom. It induces pancreatic ductal adenocarcinomas in Syrian golden hamsters (other rodents are not susceptible). It has the role of carcinogenic agent . It is also related to or classified as ketone  . It is also related to or classified as nitrosamine  .
The molecule C([C@@H]1[C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H](C(O5)O)O)O)O)O)O)O[C@@H]6[C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@H]([C@@H]([C@H](O7)CO)O)O)CO)O)O)O)O is a branched heptasaccharide comprising seven D-arabinofuranose units, in an assembly consisting of three arabinose residues linked alpha(1->5) with alpha-arabinosyl-(1->2)-alpha-arabinosyl disaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue.
The molecule [O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)NCCN3C(=O)C=CC3=O)c2c1 [O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)NCCN3C(=O)C=CC3=O)c2c1 is ATTO 465-4. Its functional parent is ATTO 465-2 . It is also related to or classified as dicarboximide  .
The molecule CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1 CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1 is halofenozide. Its functional parent is N'-benzoyl-N-(tert-butyl)benzohydrazide . It is also related to or classified as bisacylhydrazine insecticide , monochlorobenzenes .
The molecule CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)OC[C@H]1C)C)OC)C CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)OC[C@H]1C)C)OC)C is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1(=O)C(C)=C(C(=O)C2=CC=CC=C12)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C C1(=O)C(C)=C(C(=O)C2=CC=CC=C12)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C is A menaquinone whose side-chain contains 9 isoprene units in an all-trans-configuration. It has the role of Escherichia coli metabolite . It is also related to or classified as menaquinone  .
The molecule CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc1ccc(cc1)[N+]([O-])=O CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc1ccc(cc1)[N+]([O-])=O is an N-acetyl-beta-D-galactosaminide having a 4-nitrophenyl substituent at the anomeric position. It is also related to or classified as N-acetyl-beta-D-galactosaminide  .
The molecule COC1=CC=C(C=C1)C(C2CC2)(C3=CN=CN=C3)O is a tertiary alcohol that is methanol in which the hydrogens attached to the carbon are replaced by cyclopropyl, p-methoxyphenyl and pyrimidin-5-yl groups. By inhibiting gibberellin biosynthesis, ancymidol reduces plant growth, resulting in reduced internode elongation and thus more compact plants. It is used in the commercial production of a wide variety of container-grown bedding and foliage plants, including chrysanthemums, Easter lilies and poinsettias. It has a role as a plant growth retardant, a cellulose synthesis inhibitor and a gibberellin biosynthesis inhibitor. It is a tertiary alcohol and a member of pyrimidines.
The molecule C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=N4 C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=N4 is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)NCCCCCNC(=O)CCCCC3SCC4NC(=O)NC34)c2c1 [O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)NCCCCCNC(=O)CCCCC3SCC4NC(=O)NC34)c2c1 is ATTO 465-7. Its functional parent is ATTO 465-2 . It is also related to or classified as thiabicycloalkane .
The molecule C1(=O)C(C)=C(C(=O)C2=CC=CC=C12)C/C=C(\C)/CCCC(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C C1(=O)C(C)=C(C(=O)C2=CC=CC=C12)C/C=C(\C)/CCCC(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C is A member of the class of menaquinones that is menaquinone-9 in which the double bond that is second nearest to the naphthoquinone moiety has been dihydrogenated. It has the role of bacterial metabolite . Its functional parent is menaquinone-9 . It is also related to or classified as menaquinones .
The molecule O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O is an organophosphate oxoanion that is the dianion of 1D-myo-inositol 1-phosphate. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as monosaccharide 1-phosphate(2-)  . It is also related to or classified as myo-inositol phosphate(2-) , inositol phosphate oxoanion .
The molecule CCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule N1=CN=C2C(=C1N)C(=CN2[C@H]3[C@H](O)[C@H](O)[C@H](O3)CO)C#N N1=CN=C2C(=C1N)C(=CN2[C@H]3[C@H](O)[C@H](O)[C@H](O3)CO)C#N is an N-glycosylpyrrolopyrimidine that is tubercidin in which the hydrogen at position 5 of the pyrrolopyrimidine moiety has been replaced by a cyano group. It has the role of antimetabolite . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of bacterial metabolite . It is also related to or classified as ribonucleoside  . It is also related to or classified as nitrile  . It is also related to or classified as N-glycosylpyrrolopyrimidine , antibiotic antifungal agent .
The molecule OC(=O)C(\Cl)=C\C=C(/Cl)C(O)=O OC(=O)C(\Cl)=C\C=C(/Cl)C(O)=O is 2,5-dichloro-trans,trans-muconic acid. Its functional parent is trans,trans-muconic acid . It is also related to or classified as 2,5-dichloromuconic acid  .
The molecule O=c1ccc2cc3ccoc3cc2o1 O=c1ccc2cc3ccoc3cc2o1 is the simplest member of the class of psoralens that is 7H-furo[3,2-g]chromene having a keto group at position 7. It has been found in plants like  Psoralea corylifolia and Ficus salicifolia. It has the role of plant metabolite . It is also related to or classified as psoralens .
The molecule C[C@@]1(C[C@@]2([C@@H](CC(=O)O2)OO1)C)CCCCCCCCCCCCC3=CC=C(C=C3)O is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone, an organic heterobicyclic compound and a member of phenols.
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)CC3CC3 C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CC3 is N-[(5S,6S,9R)-8-(cyclopropylmethyl)-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 CNC(=O)ON=C(C)C(C)S(C)(=O)=O CNC(=O)ON=C(C)C(C)S(C)(=O)=O is butoxycarboxim. It has the role of agrochemical . It has the role of carbamate insecticide . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as carbamate ester .
The molecule C1=C[N+](=CN1CCCC[C@@H](C(=O)O)N)CCCC[C@@H](C(=O)O)N is an imidazolium ion formed via cyclo-dimerisation of L-lysine and glyoxal. It has a role as an epitope. It is an imidazolium ion, a L-lysine derivative and a non-proteinogenic L-alpha-amino acid.
The molecule CC1=C(SC(=N1)N2[C@H]([C@@H]([C@@H]2C#N)C3=CC=CC=C3)CO)C CC1=C(SC(=N1)N2[C@H]([C@@H]([C@@H]2C#N)C3=CC=CC=C3)CO)C is (2R,3R,4R)-1-(4,5-dimethyl-2-thiazolyl)-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule [C@H]1([C@H](C([C@H]([C@H](C1O)O)O)OP(=O)([O-])[O-])O)O is dianion of 1D-myo-inositol 4-phosphate. It has a role as a human metabolite. It is an inositol phosphate oxoanion and a myo-inositol phosphate(2-). It is a conjugate base of a 1D-myo-inositol 4-phosphate.
The molecule C1C[C@H](C[C@]2(C[C@H]([C@@]3([C@](C[C@@H]([C@]4([C@]3(CC[C@@]4([C@@](CC(CC(C)C)O)(C)[H])[H])[H])C)O)([C@@]12C)[H])[H])O)[H])O C1C[C@H](C[C@]2(C[C@H]([C@@]3([C@](C[C@@H]([C@]4([C@]3(CC[C@@]4([C@@](CC(CC(C)C)O)(C)[H])[H])[H])C)O)([C@@]12C)[H])[H])O)[H])O is 5b-Cholestane-3a,7a,12a,23-tetrol. It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as 12alpha-hydroxy steroid , 23-hydroxy steroid .
The molecule C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC is A 1-acyl-2-alkyl-sn-glycero-3-phosphocholine in which the acyl and alkyl groups at positions 1 and 2 are specified as hexadecanoyl and hexadecyl respectively. It has the role of Papio hamadryas metabolite . Its functional parent is hexadecanoic acid . It is also related to or classified as 1-acyl-2-alkyl-sn-glycero-3-phosphocholine  . It is also related to or classified as phosphatidylcholine O-32:0  .
The molecule CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1 CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1 is N'-benzoyl-N-(tert-butyl)benzohydrazide. Its functional parent is 1,2-dibenzoylhydrazine . It is also related to or classified as bisacylhydrazine insecticide .
The molecule CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@H]5[C@H]([C@H]([C@H]6[C@H](O5)COC(O6)(C)C(=O)O)O)O)O)O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C is an oligosaccharide phosphate that is beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol in which the terminal mannosyl group has been converted to its 4,6-O-1-carboxyethylidene derivative. It derives from a beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol. It is a conjugate acid of a 4,6-Me(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(4-).
The molecule OC(=O)\C=C/C([O-])=O OC(=O)\C=C/C([O-])=O is A hydrogen butenedioate that is the  conjugate base of maleic acid. It is a conjugate acid of maleate(2-) .  It is also related to or classified as hydrogen butenedioate  . It is also related to or classified as maleate .
The molecule C(O)(CC(CCCCCCCCCCC(CC(O)=O)(C)C)(C)C)=O C(O)(CC(CCCCCCCCCCC(CC(O)=O)(C)C)(C)C)=O is an alpha,omega-dicarboxylic acid that is hexadecanedioic acid carrying methyl groups at positions 3 and 14. It is a free fatty acid 1 (FFA1/GPR40) receptor agonist and an ATP citrate lyase inhibitor, and exhibits hypolipidemic and antidiabetogenic properties. It has the role of EC 2.3.3.8 (ATP citrate synthase) inhibitor . It has the role of hypoglycemic agent . It has the role of antilipemic drug . It has the role of EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor . It has the role of G-protein-coupled receptor agonist . It is also related to or classified as alpha,omega-dicarboxylic acid .
The molecule O=C(NCCN1CCOCC1)[C@@H]2N[C@@H]([C@@]3(C4=CC=C(C=C4NC3=O)Cl)[C@]2(C=5C(=C(C=CC5)Cl)F)[H])CC(C)(C)C O=C(NCCN1CCOCC1)[C@@H]2N[C@@H]([C@@]3(C4=CC=C(C=C4NC3=O)Cl)[C@]2(C=5C(=C(C=CC5)Cl)F)[H])CC(C)(C)C is an azaspiro compound resulting from the formal fusion of position 3 of 6-chloro-oxindole with position 3 of (2R,3SS5S)-3-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[2-(morpholin-4-yl)ethyl]pyrrolidine-2-carboxamide. It is a potent inhibitor of the MDM2-p53 interaction. It has the role of apoptosis inducer . 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 azaspiro compound , pyrrolidines , oxindoles , morpholines , monochlorobenzenes .