anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC1=CC=C(C=C1)S(=O)(=O)NCCC(=O)NC2CCCC2 CC1=CC=C(C=C1)S(=O)(=O)NCCC(=O)NC2CCCC2 is N-cyclopentyl-3-[(4-methylphenyl)sulfonylamino]propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C([C@H](C(=O)O)[NH3+])[Se] is a selenocysteinium that has D configuration. It is a conjugate acid of a D-selenocysteine. It is an enantiomer of a L-selenocysteinium.
The molecule CC is an alkane comprising of two carbon atoms. It has a role as a refrigerant and a plant metabolite. It is a gas molecular entity and an alkane.
The molecule O(O)\C(\C=C\C=C\CCCCCCCCCCC)=C/C=C/C(O)=O O(O)\C(\C=C\C=C\CCCCCCCCCCC)=C/C=C/C(O)=O is 5-Hydroperoxyeicosatetraenoic acid. It is also related to or classified as hydroperoxy polyunsaturated fatty acid  .
The molecule OC(CN1C=NC=C1)C(O)=O OC(CN1C=NC=C1)C(O)=O is an imidazolyl carboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by an imidazol-1-yl group. It has the role of metabolite . Its functional parent is rac-lactic acid . It is also related to or classified as imidazolyl carboxylic acid , 2-hydroxy monocarboxylic acid .
The molecule OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O is A glycosylglucose consisting of galactose and glucose units linked through a 1-6 glycosidic linkage. It has the role of Escherichia coli metabolite . It is also related to or classified as glycosylglucose .
The molecule O1[C@H]([C@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO O1[C@H]([C@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO is A D-talotyranose that has beta- configuration at the anomeric centre. It is also related to or classified as D-talofuranose  .
The molecule CC1=C2CC[C@@]2([C@H]3CC(C[C@H]3C1)(C)C)C is a tricyclic sesquiterpene that is 2,4,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]indene bearing four methyl substituents at positions 3, 6, 6 and 7b. It has a role as a fungal metabolite. It is a sesquiterpene and a carbotricyclic compound.
The molecule C([C@@H]1[C@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](O2)OC[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@H](O5)O[C@H]6[C@H]([C@@H]([C@H](O[C@@H]6OC[C@@H]7[C@H]([C@@H]([C@@H]([C@H](O7)OC[C@@H]8[C@H]([C@@H]([C@@H](C(O8)O)O)O)O)O)O)O)CO)O)O)O)O)O)O)O)O)O)O)O)O)O is a linear octasaccharide consisting of a chain of five D-arabinofuranose and three D-mannopyranose residues linked sequentially alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->2), alpha(1->6) and alpha(1->6).
The molecule O=CCCCC=O O=CCCCC=O is A dialdehyde comprised of pentane with aldehyde functions at C-1 and C-5. It has the role of disinfectant . It has the role of cross-linking reagent . It has the role of fixative . It is also related to or classified as dialdehyde .
The molecule [H][C@@]12CC(C)(C)C[C@@]11C(=C)C(=O)OC[C@@]1([H])C(=C2)C(O)=O [H][C@@]12CC(C)(C)C[C@@]11C(=C)C(=O)OC[C@@]1([H])C(=C2)C(O)=O is A sesquiterpene lactone obtained by formal dehydrogenation of the 4-methyl position of pentalenolactone D. It has the role of bacterial metabolite . It is a conjugate acid of pentalenolactone E(1-) . It is also related to or classified as organic heterotricyclic compound , sesquiterpene lactone , alpha,beta-unsaturated monocarboxylic acid .
The molecule C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O is a pyrimidine nucleoside in which cytosine is attached to D-arabinofuranose via a beta-N(1)-glycosidic bond. Used mainly in the treatment of leukaemia, especially acute non-lymphoblastic leukaemia, cytarabine is an antimetabolite antineoplastic agent that inhibits the synthesis of DNA. It also has antiviral and immunosuppressant properties. It has a role as an antineoplastic agent, an antimetabolite, an antiviral agent and an immunosuppressive agent. It is a beta-D-arabinoside, a pyrimidine nucleoside and a monosaccharide derivative. It derives from a cytosine.
The molecule C(CC(=O)O)/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCO is a HDoHE obtained by hydroxylation at position 2 of all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a hydroxydocosahexaenoic acid and a homoallylic alcohol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19Z)-22-hydroxydocosahexaenoate.
The molecule CCCCCCCCC[C@H](CC(=O)N[C@H]1COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)/C(=C/C)/NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)CO)CCN)CCN)CCCN=C(N)N)CC2=CC=CC=C2)[C@@H](C(=O)O)O)[C@@H](CCl)O)O is a member of the class of syringomycins that has 3-hydroxydodecanoyl as the fatty acyl tail group. It is isolated from Pseudomonas syringae pv. syringae and exhibits phytotoxic and antifungal properties. It has a role as a phytotoxin and an antifungal agent. It is a syringomycin and a lipopeptide antibiotic.
The molecule C=1NC(=NC1)CC(O)=O C=1NC(=NC1)CC(O)=O is A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by an imidazol-2-yl group. It has the role of metabolite . Its functional parent is acetic acid . It is also related to or classified as imidazoles , monocarboxylic acid .
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=CC4=CC=CC=C43 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=CC4=CC=CC=C43 is 1-[[(3R,9S,10S)-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-(1-naphthalenyl)urea. 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]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)COS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O is an amino trisaccharide consisting of N-acetylglucosamine having an alpha-L-fucosyl residue attached at the 3-position and a beta-D-galactosyl residue attached at the 4-position. It is an oligosaccharide sulfate, a trisaccharide derivative and a glucosamine oligosaccharide.
The molecule N[C@H](CCCNC(N)=N)C(O)=O N[C@H](CCCNC(N)=N)C(O)=O is A D-alpha-amino acid that is the D-isomer of arginine. It has the role of EC 4.1.1.19 (arginine decarboxylase) inhibitor . It has the role of mouse metabolite . It is a conjugate acid of D-argininate . It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as arginine  .
The molecule CC(C)CC/C=C(\\C)/[C@@H]1[C@H](CCC(=O)[C@H]1OC)C=O is a cyclic ketone and a ketoaldehyde. It has a role as an angiogenesis inhibitor. It derives from a cyclohexanone and a fumagalone.
The molecule [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)O [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)O is (20S)-20-hydroxypregn-4-en-3-one. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as 20-hydroxypregn-4-en-3-one  .
The molecule C1=CC(=CC=C1CONC=NC2=C3C=CSC3=NC=N2)Cl C1=CC(=CC=C1CONC=NC2=C3C=CSC3=NC=N2)Cl is N-[(4-chlorophenyl)methoxy]-N'-(4-thieno[2,3-d]pyrimidinyl)methanimidamide. It is also related to or classified as thienopyrimidine  . It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .
The molecule [H][C@@]12CC(C)(C)C[C@@]11[C@H](C)C(=O)OC[C@@]1([H])C(=C2)C(O)=O [H][C@@]12CC(C)(C)C[C@@]11[C@H](C)C(=O)OC[C@@]1([H])C(=C2)C(O)=O is A sesquiterpene lactone obtained by regioselective Bayer-Villiger oxidation of 1-deoxy-11-oxopentalenic acid. It has the role of bacterial metabolite . It is a conjugate acid of pentalenolactone D(1-) . It is also related to or classified as organic heterotricyclic compound , sesquiterpene lactone , alpha,beta-unsaturated monocarboxylic acid .
The molecule CCCC1CCCCC1CC is a cycloalkane that is cyclohexane substituted by an ethyl and a propyl group at positions 1 and 2 respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a cyclohexane.
The molecule CNCC([O-])=O CNCC([O-])=O is an alpha-amino-acid anion that is the conjugate base of sarcosine, arising from deprotonation of the carboxy group. It has the role of human metabolite . It is also related to or classified as alpha-amino-acid anion .
The molecule CC[C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC(=C(C=C5NC4=C(C2)C(=O)OC)OC)O is an indole alkaloid that is the 14-15-dihydro derivative of jerantinine A. Isolated from Tabernaemontana corymbosa, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid ester, an indole alkaloid, an aromatic ether, a member of phenols, a methyl ester and an organic heteropentacyclic compound. It derives from a jerantinine A.
The molecule CC1=C(C=C(O1)C(C)(C)C)C(=O)NC2=CC(=C(C=C2C(=O)OC)OC)OC CC1=C(C=C(O1)C(C)(C)C)C(=O)NC2=CC(=C(C=C2C(=O)OC)OC)OC is 2-[[(5-tert-butyl-2-methyl-3-furanyl)-oxomethyl]amino]-4,5-dimethoxybenzoic acid methyl ester. It is also related to or classified as furans , aromatic amide .
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)n2ccc(N)nc2=O)[C@H](O)C[C@@H]1O C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@@H]1O is A CDP-3,6-dideoxy-D-glucose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of CDP-3,6-dideoxy-alpha-D-glucose(2-) . It is also related to or classified as CDP-3,6-dideoxy-D-glucose  .
The molecule CC1=C(C(=NN1CC2=CC=C(C=C2)F)C)NC(=O)C3=NOC(=C3)C4=CC=CO4 CC1=C(C(=NN1CC2=CC=C(C=C2)F)C)NC(=O)C3=NOC(=C3)C4=CC=CO4 is N-[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-pyrazolyl]-5-(2-furanyl)-3-isoxazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .
The molecule C[N+](=C(N)N)CC(=O)[O-] is zwitterionic form of creatine arising from transfer of a proton from the carboxy to the guanidino group; major species at pH 7.3. It is a conjugate acid of a creatinate. It is a tautomer of a creatine.
The molecule S(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O)(O)(=O)=O S(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O)(O)(=O)=O is [(2R,3S,4R,5R,6R)-5-Acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-3,6-dihydroxy-4-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .
The molecule C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O is a trisaccharide consisting of beta-D-galactopyranose, beta-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by (1->4) glycosidic linkages. It derives from an alpha-lactose.
The molecule C(CCCOC1=CC=C(C=C1)C(N)=N)COC2=CC=C(C=C2)C(N)=N C(CCCOC1=CC=C(C=C1)C(N)=N)COC2=CC=C(C=C2)C(N)=N is A diether consisting of pentane-1,5-diol in which both hydroxyl hydrogens have been replaced by 4-amidinophenyl groups. A  trypanocidal drug that is used for treatment of cutaneous leishmaniasis and Chagas disease. It has the role of calmodulin antagonist . It has the role of S100 calcium-binding protein B inhibitor . It has the role of xenobiotic . It has the role of antifungal agent . It has the role of trypanocidal drug . It has the role of NMDA receptor antagonist . It has the role of chemokine receptor 5 antagonist . It has the role of anti-inflammatory agent . It has the role of EC 2.3.1.48 (histone acetyltransferase) inhibitor . It is also related to or classified as carboxamidine  . It is also related to or classified as aromatic ether , diether .
The molecule CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 is A biphenylyltetrazole where a 1,1'-biphenyl group is attached at the 5-position and has an additional trisubstituted imidazol-1-ylmethyl group at the 4'-position. It has the role of antihypertensive agent . It has the role of anti-arrhythmia drug . It has the role of endothelin receptor antagonist . It has the role of angiotensin receptor antagonist . It is a conjugate acid of losartan(1-) . It is also related to or classified as imidazoles , biphenylyltetrazole .
The molecule C1=CN(CC(=O)O)C=N1 C1=CN(CC(=O)O)C=N1 is an imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by an imidazol-1-yl group. It has the role of metabolite . Its functional parent is acetic acid . It is also related to or classified as imidazolyl carboxylic acid .
The molecule COC(=O)C1=C(SC2=C1CCCCC2)NC(=S)NC3=C(C=C(C=C3)F)[N+](=O)[O-] COC(=O)C1=C(SC2=C1CCCCC2)NC(=S)NC3=C(C=C(C=C3)F)[N+](=O)[O-] is 2-[[(4-fluoro-2-nitroanilino)-sulfanylidenemethyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid methyl ester. It is also related to or classified as organosulfur heterocyclic compound .
The molecule CC(C)CCCCCCOS(=O)(=O)O is an alkyl sulfate that is 7-methyloctyl ester of sulfuric acid. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate acid of a 7-methyloctyl sulfate.
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC is a 1,2-diacyl-sn-glycerol in which the acyl groups positions 1 and 2 are specified as alpha-linolenoyl and (8Z,11Z,14Z)-icosatrienoyl respectively. It has a role as a human blood serum metabolite. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 38:6. It derives from an alpha-linolenic acid and an all-cis-icosa-8,11,14-trienoic acid.
The molecule COCCN(C1=NN=C(S1)C2=CN=CC=C2)C(=O)C=CC3=CC=CC=C3 COCCN(C1=NN=C(S1)C2=CN=CC=C2)C(=O)C=CC3=CC=CC=C3 is N-(2-methoxyethyl)-3-phenyl-N-[5-(3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2-propenamide. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .
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)n2ccc(N)nc2=O)[C@H](O)CC1=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)n2ccc(N)nc2=O)[C@H](O)CC1=O is A CDP-4-dehydro-3,6-dideoxy-D-glucose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of CDP-4-dehydro-3,6-dideoxy-alpha-D-glucose(2-) . It is also related to or classified as CDP-4-dehydro-3,6-dideoxy-D-glucose  .
The molecule CCOC(=O)N1CCN(CC1)C(=O)CSC2=NC(=O)C3=CNN(C3=N2)C4=CC=C(C=C4)Cl CCOC(=O)N1CCN(CC1)C(=O)CSC2=NC(=O)C3=CNN(C3=N2)C4=CC=C(C=C4)Cl is 4-[2-[[1-(4-chlorophenyl)-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl]thio]-1-oxoethyl]-1-piperazinecarboxylic acid ethyl ester. It is also related to or classified as pyrazoles , ring assembly .
The molecule CC(C)CC(C(=O)O)N is a branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isobutyl group. It has a role as a Daphnia magna metabolite. It is a branched-chain amino acid and an alpha-amino acid. It contains an isobutyl group. It is a conjugate base of a leucinium. It is a conjugate acid of a leucinate.
The molecule [H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O [H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O is aldehydo-D-galacturonic acid. It is a conjugate acid of aldehydo-D-galacturonate . It is also related to or classified as D-galacturonic acid .
The molecule CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC is an alkylglycerol that is 1-palmityl-2-methyl-sn-glycerol carrying an additional oleoyl substituent at position 3. It is an alkylglycerol and a monoacylglycerol. It derives from an oleic acid.
The molecule NC(=[NH2+])c1ccc(OCCCCCOc2ccc(cc2)C(N)=[NH2+])cc1 NC(=[NH2+])c1ccc(OCCCCCOc2ccc(cc2)C(N)=[NH2+])cc1 is A carboxamidinium ion obtained by protonation of both amindino groups of pentamidine. It is a conjugate acid of pentamidine . It is also related to or classified as carboxamidinium ion .
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)n2ccc(N)nc2=O)[C@H](O)C[C@H]1O C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@H]1O is A CDP-D-abequose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of CDP-alpha-D-abequose(2-) . It is also related to or classified as CDP-abequose  .
The molecule CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 26 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecaphytosphingosine and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a 15-methylhexadecaphytosphingosine.
The molecule O[C@@H]([C@H](O)[C@@H](O)C([O-])=O)[C@H](O)C([O-])=O O[C@@H]([C@H](O)[C@@H](O)C([O-])=O)[C@H](O)C([O-])=O is dicarboxylate anion of D-glucaric acid; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as glucarate(2-)  .
The molecule CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)[O-] is a unsaturated fatty acid anion that is the conjugate base of erucic acid, formed by deprotonation of the carboxylic acid group. It is an unsaturated fatty acid anion, a long-chain fatty acid anion and a docosenoate. It is a conjugate base of an erucic acid.
The molecule Nc1nc2[nH]cc(C#N)c2c(=O)[nH]1 Nc1nc2[nH]cc(C#N)c2c(=O)[nH]1 is A pyrrolopyrimidine that is 7-deazaguanine substituted at position 7 by a cyano group. It has the role of Escherichia coli metabolite . Its functional parent is 7-carboxy-7-deazaguanine . It is also related to or classified as nitrile  . It is also related to or classified as pyrrolopyrimidine .
The molecule [H][C@@]12CC(C)(C)C[C@@]11[C@H](C)C(=O)C[C@@]1([H])C(=C2)C(O)=O [H][C@@]12CC(C)(C)C[C@@]11[C@H](C)C(=O)C[C@@]1([H])C(=C2)C(O)=O is A tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid and a keto group is located at position 11. It has the role of metabolite . Its functional parent is pentalenene . It is a conjugate acid of 1-deoxy-11-oxopentalenate . It is also related to or classified as sesquiterpenoid , 5-oxo monocarboxylic acid , carbotricyclic compound , alpha,beta-unsaturated monocarboxylic acid .
The molecule C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3 C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3 is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-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 C1=CC=C(C(=C1)C2=C3C=CC(=[NH2+])C=C3OC4=C2C=CC(=C4)N)C(=O)O.[Cl-] is an organic chloride salt and a xanthene dye. It has a role as a fluorochrome. It contains a rhodamine 110(1+).
The molecule C1=C(C=C(C(=C1Cl)O)Cl)Cl is a trichlorophenol with phenolic substituents on positions 2, 4 and 6. It has a role as a carcinogenic agent. It is a conjugate acid of a 2,4,6-trichlorophenolate.
The molecule [H][C@@]1(OC(=O)[C@H](O)[C@H]1O)[C@H](O)CO [H][C@@]1(OC(=O)[C@H](O)[C@H]1O)[C@H](O)CO is A gluconolactone derived form  D-gluconic acid. Its functional parent is D-gluconic acid . It is also related to or classified as gluconolactone .
The molecule [H][C@@]12CC(C)(C)C[C@@]11[C@H](C)[C@H](O)C[C@@]1([H])C(=C2)C(O)=O [H][C@@]12CC(C)(C)C[C@@]11[C@H](C)[C@H](O)C[C@@]1([H])C(=C2)C(O)=O is A tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid and a hydroxy substituent is located at position 11. It has the role of metabolite . Its functional parent is pentalenene . It is a conjugate acid of 1-deoxy-11beta-hydroxypentalenate . It is also related to or classified as sesquiterpenoid , 5-hydroxy monocarboxylic acid , carbotricyclic compound .
The molecule [H+].[H+].C1CCCN(CCC1)CCN=C(N)N.C1CCCN(CCC1)CCN=C(N)N.[O-]S(=O)(=O)[O-] is a organic sulfate salt composed of two molecules of guanethidine and one of sulfuric acid. It has a role as an antihypertensive agent. It contains a guanethidine monosulfate.
The molecule C([C@H]([C@H](C=O)O)O)OP(=O)([O-])[O-] is an erythrose phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a D-erythrose. It is a conjugate base of a D-erythrose 4-phosphate.
The molecule CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O is A glycosylgalactose derivative consisting of D-galactose having a beta-D-N-acetylgalactosaminyl residue attached at the 3-position. It is also related to or classified as amino disaccharide , glycosylgalactose derivative .
The molecule [H][C@@]12[C@H](CC([O-])=O)[C@@](C)(CCC([O-])=O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC([O-])=O)[C@@H]8CCC([O-])=O)[Co--]57N23)[C@@](C)(CC(N)=O)[C@@H]6CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O [H][C@@]12[C@H](CC([O-])=O)[C@@](C)(CCC([O-])=O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC([O-])=O)[C@@H]8CCC([O-])=O)[Co--]57N23)[C@@](C)(CC(N)=O)[C@@H]6CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O is A precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cob(II)yrinic acid c monoamide. It is also related to or classified as precorrin carboxylic acid anion .
The molecule CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)C(=O)C3CCOCC3)C)OC)C CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)C(=O)C3CCOCC3)C)OC)C is 1-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-8-[4-oxanyl(oxo)methyl]-2-oxo-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 C[C@H](/C=C/[C@H](C)C(C)(C)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 is vitamin D2 bearing additional hydroxy substituents at positions 1alpha and 25. It has a role as a bone density conservation agent, a human xenobiotic metabolite and a nutraceutical. It is a hydroxycalciol, a seco-ergostane and a vitamin D. It derives from a vitamin D2.
The molecule CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCCCC/C=C\\CCCCCCCC)O is an N-acylsphingosine 1-phosphate in which the N-acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a N-oleoylsphingosine 1-phosphate(2-).
The molecule [H][C@@]12COC(=O)[C@]3(CO3)[C@@]11C=C(C)[C@@H](C)[C@@]1([H])C=C2C([O-])=O [H][C@@]12COC(=O)[C@]3(CO3)[C@@]11C=C(C)[C@@H](C)[C@@]1([H])C=C2C([O-])=O is A monocarboxylic acid anion that is the conjugate base of pentalenolactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .
The molecule C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4 C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4 is N-[(4S,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .