The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O)O)O)O)O)O</smiles> is a glycosyl glycoside derivative that is alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranose in which the anomeric hydroxy group has been glycosylated by an alpha-D-glucopyranosyl group. It is a trisaccharide and a glycosyl glycoside.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)C(=O)NC4CCCCC4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)C(=O)NC4CCCCC4</smiles> is 3-cyclohexyl-1-[[(3S,9S,10S)-16-[(3,5-dimethyl-4-isoxazolyl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F</smiles> is 1-[[(3S,9S,10S)-16-(benzenesulfonamido)-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]-3-(4-fluorophenyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN1CCN(CC1)C2CCN(CC2)C(=O)C3=CC(=C(C=C3)NC4=NC=C5C(=N4)N(C6=CC=CC=C6C(=O)N5C)C)OC</smiles> is a member of the class of pyrimidobenzodiazepines that is 5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one carrying at C-2 on the pyrimidine ring a 4-[(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-methoxyanilino substituent. It is an inhibitor of the Parkinson's disease kinase LRRK2. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an antineoplastic agent. It is a N-acylpiperidine, a N-alkylpiperazine, an aromatic ether, a pyrimidobenzodiazepine, an aromatic amine, a secondary amino compound and a tertiary amino compound.


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OCC(CO)O</smiles> is a 1-monoglyceride that has octadecadienoyl (linoleoyl) as the acyl group. It has a role as a plant metabolite and an antiviral agent. It derives from a linoleic acid.


The molecule <smiles>CC/C=C\\CC(/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O</smiles> is a hydroxydocosahexaenoic acid that consists of 4Z,7Z,10Z,13Z,15E,19Z-docosahexaenoic acid bearing an additional 17-hydroxy substituent. It has a role as a human xenobiotic metabolite. It is a hydroxydocosahexaenoic acid and a secondary allylic 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,15E,19Z)-17-hydroxydocosahexaenoate.


The molecule <smiles>CC(=CCCC(CC(=O)[O-])(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)C</smiles> is pentaanion of 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo(pyridin-4-yl)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)COP(=O)(O)O</smiles> is a cyclitol phosphate that is validoxylamine A carrying a single monophosphate substituent at position 7'. It has a role as a bacterial metabolite. It is an amino cyclitol, a cyclitol phosphate and a secondary amino compound. It is a conjugate acid of a validoxylamine A 7'-phosphate(1-).


The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CN=CC=C4</smiles> <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CN=CC=C4</smiles> is (6R,7S,8R)-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C(CCC=O)C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O</smiles> is a leukotriene anion that is the conjugate base of 20-oxoleukotriene B4 arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-oxo fatty acid anion, a leukotriene anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 20-oxoleukotriene B4.


The molecule <smiles>C1CC2COCC3=CN(CC[C@@H](C(=O)N2C1)CC4=CC=CC=C4)N=N3</smiles> <smiles>C1CC2COCC3=CN(CC[C@@H](C(=O)N2C1)CC4=CC=CC=C4)N=N3</smiles> is LSM-37278. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCc1ccc(C)cc1O</smiles> <smiles>CCCCCc1ccc(C)cc1O</smiles> is A phenol having the structure of m-cresol substituted at the 6-position with an amyl group. It has the role of antiseptic drug . Its functional parent is m-cresol . It is also related to or classified as phenols  .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C2=CC=C(C=C2)Br)NC(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 4-bromobenzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.


The molecule <smiles>CC(C)[C@H]([NH2+]C)C(=O)N[C@@H](CC=1C=2C=CC=CC2NC1)CO</smiles> <smiles>CC(C)[C@H]([NH2+]C)C(=O)N[C@@H](CC=1C=2C=CC=CC2NC1)CO</smiles> is major microspecies at pH 7.3. It is also related to or classified as dipeptide  .


The molecule <smiles>C[C@@H]([C@@H]([C@H]([C@H](C(=O)[O-])O)O)O)O</smiles> is a carbohydrate acid anion that is the conjugate base of L-rhamnonic acid; major species at pH 7.3. It is a carbohydrate acid anion and a monocarboxylic acid anion. It is a conjugate base of a L-rhamnonic acid.


The molecule <smiles>CCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as lauroyl (dodecanoyl). It is an O-dodecanoylcarnitine, a dodecanoate ester and a saturated fatty acyl-L-carnitine.


The molecule <smiles>C1[C@]2([C@](CC=C(C1)C)(C(CC2)=C(C)C)[H])C</smiles> <smiles>C1[C@]2([C@](CC=C(C1)C)(C(CC2)=C(C)C)[H])C</smiles> is A carbobicylic compound that is (8aS)-1,2,3,3a,4,5,8,8a-octahydroazulene substituted by a propan-2-ylidene, methyl and methyl groups at positions 1, 3aR and 6, respectively. It has the role of Aspergillus metabolite . It is also related to or classified as sesquiterpene  . It is also related to or classified as polycyclic olefin , carbocyclic compound .


The molecule <smiles>C[C@H](/C=C/[C@H](C1CC1)O)[C@H]2CC[C@@H]\\3[C@@]2(CCC/C3=C\\C=C/4\\C[C@H](C[C@@H](C4=C)O)O)C.O</smiles> is a hydrate that is the monohydrate form of calcipotriol. It is used in combination with betamethasone dipropionate, a corticosteroid, for the topical treatment of plaque psoriasis in adult patients. It has a role as an antipsoriatic. It contains a calcipotriol.


The molecule <smiles>C[C@H]1C[C@@]2([C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@H]5CC[C@]4([C@@]3(CC[C@H]2C(C1)(C)C)C)C)C(C)(C)O)C)C</smiles> is a hopanoid that consists of hopan-22-ol carrying an additional methyl substituent at the 2beta-position. It has a role as a bacterial metabolite. It is a hopanoid, a tertiary alcohol and a pentacyclic triterpenoid. It derives from a hopan-22-ol.


The molecule <smiles>C[C@@H]1C[C@@H](OC(C)=O)[C@H](O)[C@]2(O1)O[C@H](CC(O)=O)CC1=C2C(=O)c2c(O)cccc2C1=O</smiles> <smiles>C[C@@H]1C[C@@H](OC(C)=O)[C@H](O)[C@]2(O1)O[C@H](CC(O)=O)CC1=C2C(=O)c2c(O)cccc2C1=O</smiles> is griseusin B. It has the role of metabolite .  It is also related to or classified as benzoisochromanequinone  . It is also related to or classified as p-quinones .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)OS(=O)(=O)[O-])O</smiles> is trianion of UDP-N-acetyl-D-galactosamine 4-sulfate arising from deprotonation of the sulfate and phosphate OH groups; major species at pH 7.3. It is a nucleotide-sugar oxoanion and an organosulfate oxoanion. It is a conjugate base of an UDP-N-acetyl-D-galactosamine 4-sulfate.


The molecule <smiles>O(C(C)(C)C)C(=O)N[C@@H](CC#N)C(O)=O</smiles> <smiles>O(C(C)(C)C)C(=O)N[C@@H](CC#N)C(O)=O</smiles> is Boc-beta-cyano-L-alanine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1(CC2=C(C(C(=C(O2)N)C#N)C3CCC=CC3)C(=O)C1)C</smiles> is a member of the class of chromenes that is 7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrochromene carrying additional amino, cyano and 3-cyclohexen-1-yl substituents at positions 2, 3 and 4 respectively. It is an enone, an enamine, an aliphatic nitrile, a cyclic ketone and a member of chromenes.


The molecule <smiles>CC1(C)[C@](CC[C@@]2(C)[C@@]3(CC[C@]4(CC=5C6=CC=CC=C6NC5[C@]4(C)[C@@]3(C)CC[C@]2([H])O)[H])[H])([H])O1</smiles> <smiles>CC1(C)[C@](CC[C@@]2(C)[C@@]3(CC[C@]4(CC=5C6=CC=CC=C6NC5[C@]4(C)[C@@]3(C)CC[C@]2([H])O)[H])[H])([H])O1</smiles> is 14,15-epoxyemindole-SB. It has the role of fungal metabolite . It is also related to or classified as terpenoid indole alkaloid .


The molecule <smiles>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](OC([C@@H]([C@H]3O)O)O)CO)CO)O)CO)O)O</smiles> is an amino trisaccharide consisting of 2-acetamido-beta-D-galactopyranose, alpha-D-galactopyranose and D-galactopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is a member of acetamides and an amino trisaccharide. It derives from an alpha-D-Gal-(1->4)-D-Gal.


The molecule <smiles>C1=CC=C(C=C1)COC(=O)CN2C3=C(C(=O)N(C2=O)CCC(=O)NCC4=CC=CO4)SC=C3</smiles> <smiles>C1=CC=C(C=C1)COC(=O)CN2C3=C(C(=O)N(C2=O)CCC(=O)NCC4=CC=CO4)SC=C3</smiles> is 2-[3-[3-(2-furanylmethylamino)-3-oxopropyl]-2,4-dioxo-1-thieno[3,2-d]pyrimidinyl]acetic acid (phenylmethyl) ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>CCN1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> <smiles>CCN1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> is (6R,7S,8S)-7-(4-bromophenyl)-4-ethyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)CO)OP(=O)(O)O</smiles> is a deoxyguanosine phosphate having a monophosphate group located at the 3'-position. It is a purine 2'-deoxyribonucleoside 3'-monophosphate and a deoxyguanosine phosphate.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CNC</smiles> is N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CC2COCC3=CN(CCCC(=O)N2C1)N=N3</smiles> <smiles>C1CC2COCC3=CN(CCCC(=O)N2C1)N=N3</smiles> is LSM-37279. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl</smiles> is an N-sulfonylurea that is N-carbamoyl-2-chlorobenzenesulfonamide in which one of the hydrogens attached to the non-sulfonylated nitrogen has been replaced by a 4-methoxy-6-methyl-1,3,5-triazin-2-yl group. A herbicide used for the control of broadleaf weeds in wheat, barley and oats. It has a role as an agrochemical, a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a N-sulfonylurea, a member of monochlorobenzenes and a methoxy-1,3,5-triazine.


The molecule <smiles>N(C(=O)C)[C@@H](CC([O-])=O)C(=O)[O-]</smiles> <smiles>N(C(=O)C)[C@@H](CC([O-])=O)C(=O)[O-]</smiles> is A doubly-charged N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-acetyl-L-aspartic acid. It has the role of antioxidant . It has the role of mouse metabolite . It has the role of human metabolite . It has the role of rat metabolite . Its functional parent is L-aspartate(2-) . It is also related to or classified as N-acetyl-L-alpha-amino acid anion  . It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>[Na+].Cc1ccc(cc1)S(=O)(=O)[N-]Cl</smiles> <smiles>[Na+].Cc1ccc(cc1)S(=O)(=O)[N-]Cl</smiles> is an  organic sodium salt derivative of toluene-4-sulfonamide with a chloro substituent in place of an amino hydrogen. It has the role of disinfectant . It has the role of allergen . It has the role of antifouling biocide . It is also related to or classified as organic sodium salt .


The molecule <smiles>C1=CC(=C(C(=C1)O)O)CCC(=O)O</smiles> is a monocarboxylic acid that is propionic acid carrying a 2,3-dihydroxyphenyl substituent at C-3; a microbial metabolite of quinoline. It has a role as a metabolite. It is a monocarboxylic acid and a (dihydroxyphenyl)propanoic acid. It derives from a propionic acid. It is a conjugate acid of a 3-(2,3-dihydroxyphenyl)propanoate.


The molecule <smiles>[C@H]1([C@]2([C@](CC=C(C1)C)(C(=CC2=O)CC)[H])C)O</smiles> <smiles>[C@H]1([C@]2([C@](CC=C(C1)C)(C(=CC2=O)CC)[H])C)O</smiles> is A sesquiterpenoid that is (3aR)-4,7,8,8a-tetrahydroazulen-1(3aH)-one substituted by an ethyl, methyl, hydroxy and methyl groups at positions 3, 6, 8S, and 8aR, respectively. It is a fungal metabolite isolated from Penicillium sp. SCS-KFD08 and Aspergillus aculeatus. It has the role of marine metabolite . It has the role of Aspergillus metabolite . It has the role of Penicillium metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as sesquiterpenoid , carbobicyclic compound .


The molecule <smiles>[C@H]1([C@H](C([C@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O</smiles> is a myo-inositol pentakisphosphate that consists of myo-inositol having the five phospho groups located at positions 1, 2, 3, 4 and 6 as well as a triphospho group at position 5. It derives from a myo-inositol.


The molecule <smiles>C(=O)[O-].[K+]</smiles> is the potassium salt of formic acid. It has a role as a buffer. It is a potassium salt and a one-carbon compound. It derives from a formic acid.


The molecule <smiles>CCCCCCCCCCCCCCC(C)C(=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</smiles> is a long-chain fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-methylhexadecanoyl-CoA; major species at pH 7.3 It is a long-chain fatty acyl-CoA(4-) and a saturated fatty acyl-CoA(4-). It is a conjugate base of a 2-methylhexadecanoyl-CoA.


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H]4CNCC(=O)N4[C@H]3CO</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H]4CNCC(=O)N4[C@H]3CO</smiles> is (6S,7R,8R)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as pentadecanoyl. It has a role as a rat metabolite and a human xenobiotic metabolite. It is a lysophosphatidylcholine 15:0 and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a pentadecanoic acid.


The molecule <smiles>OP(=O)(O)O</smiles> is a phosphorus oxoacid that consists of one oxo and three hydroxy groups joined covalently to a central phosphorus atom. It has a role as a solvent, a human metabolite, an algal metabolite and a fertilizer. It is a conjugate acid of a dihydrogenphosphate and a phosphate ion.


The molecule <smiles>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)CC3CC3</smiles> <smiles>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)CC3CC3</smiles> is (3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC(=CC=C1)C2C[NH+](CCC3=C(C(=C(C=C23)O)O)Cl)CC=C</smiles> is an organic cation obtained by protonation of the tertiary amino function of N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol.


The molecule <smiles>C(C([O-])=O)C[C@@H](C([O-])=O)NC(=O)C</smiles> <smiles>C(C([O-])=O)C[C@@H](C([O-])=O)NC(=O)C</smiles> is an N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-acetyl-L-glutamic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is L-glutamate(2-) . It is also related to or classified as N-acetyl-L-alpha-amino acid anion  . It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>CC1=C(N2C(=O)C3=C(N(C2=N1)C)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)CC([C@@H](C(=O)OC)NC(=O)OC)O</smiles> is a ribonucleotide that is the 5'-monophosphate derivative of beta-hydroxywybutosine. It is a ribonucleotide, a methyl ester and a carbamate ester. It derives from a guanosine 5'-monophosphate and a wybutosine 5'-monophosphate.


The molecule <smiles>[O-]C(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC([O-])=O)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O</smiles> <smiles>[O-]C(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC([O-])=O)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O</smiles> is an octacarboxylic acid anion obtained by deprotonation of all eight carboxy groups of uroporphyrinogen III. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as cyclic tetrapyrrole anion , octacarboxylic acid anion .


The molecule <smiles>CC(C)[C@](CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC</smiles> is a 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile that has S configuration. It is a conjugate base of a (S)-verapamil(1+). It is an enantiomer of a dexverapamil.


The molecule <smiles>C1CCN2[C@H](CN(C1)CC3=CC=CC=N3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)Br</smiles> <smiles>C1CCN2[C@H](CN(C1)CC3=CC=CC=N3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)Br</smiles> is [(8S,9R,10R)-9-(4-bromophenyl)-6-(2-pyridinylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[C@H]1([C@]2([C@](CC=C(C1)C)(\C(\CC2)=C(/C)\C(=O)[O-])[H])C)O</smiles> <smiles>[C@H]1([C@]2([C@](CC=C(C1)C)(\C(\CC2)=C(/C)\C(=O)[O-])[H])C)O</smiles> is asperaculane E(1-). It is also related to or classified as sesquiterpene  . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)c2nccnc12)c1ccc(Cl)cn1</smiles> <smiles>CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)c2nccnc12)c1ccc(Cl)cn1</smiles> is the (5S)- (active) enantiomer of zopiclone. Unlike almost all other hypnotic sedatives, which are approved only for the relief of short-term (6-8 weeks) insomnia, eszopiclone is approved by the U.S. Food and Drug Administration for long-term use. It has the role of central nervous system depressant . It has the role of sedative . It is also related to or classified as zopiclone  .


The molecule <smiles>C[C@H](CC/C=C(\\C)/C(=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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxocholesta-4,24-dien-26-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxocholesta-4,24-dien-26-oyl-CoA.


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCC</smiles> is a phosphatidylethanolamine 34:0 zwitterion in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. It is a tautomer of a 1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>C1=CC(=CC=C1N=NC2=C(C=C(C=C2)N)N)S(=O)(=O)N</smiles> is a diphenyldiazene compound having two amino substituents at the 2- and 4-positions and an aminosulphonyl substituent at the 4'-position. It was the first antibacterial drug, (introduced 1935) and the first of the sulfonamide antibiotics. It has a role as an antimicrobial agent and an antibacterial drug. It is a member of azobenzenes and a sulfonamide. It derives from a sulfanilamide.


The molecule <smiles>C[C@H]1[C@H](O1)P(=O)(O)O</smiles> is a phosphonic acid having an (R,S)-1,2-epoxypropyl group attached to phosphorus. It has a role as an antimicrobial agent and an EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor. It is an epoxide and a member of phosphonic acids. It derives from a phosphonic acid. It is a conjugate acid of a (1R,2S)-epoxypropylphosphonate(1-).


The molecule <smiles>CC(=O)Nc1ccccc1</smiles> <smiles>CC(=O)Nc1ccccc1</smiles> is A member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen is substituted by a phenyl group. It has the role of analgesic . Its functional parent is acetic acid . It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F</smiles> is a 1,4-benzodiazepinone, an organochlorine compound and an organofluorine compound. It has a role as an anxiolytic drug. It derives from a monofluorobenzene and a diazepam.


The molecule <smiles>O1CCN(CC1)CC(=O)NC2=NOC(=C2)C</smiles> <smiles>O1CCN(CC1)CC(=O)NC2=NOC(=C2)C</smiles> is N1-(5-methylisoxazol-3-yl)-2-morpholinoacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(CCCN)CCN.C(CCCN)CCN.N.N.N.N.N.N.Cl[Pt+].Cl[Pt+].[Pt+2]</smiles> is a platinum coordination entity that is the cationic portion of triplatin tetranitrate. It has a role as an antineoplastic agent. It is a platinum coordination entity and an organic cation.


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO</smiles> is N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1=CC2=C(C=C1N)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O</smiles> is a flavin mononucleotide that is 8-amino-8-demethylriboflavin in which the hydroxy hydrogen at position 5' of the ribitol fragment has been replaced by a phosphono group. It is a flavin mononucleotide and a ribitol phosphate. It derives from an 8-amino-8-demethylriboflavin. It is a conjugate acid of an 8-amino-8-demethylriboflavin 5'-phosphate(3-).


The molecule <smiles>CC(=O)CC(N)=O</smiles> <smiles>CC(=O)CC(N)=O</smiles> is A monocarboxylic acid amide of acetoacetic acid. Its functional parent is acetoacetic acid . It is also related to or classified as monocarboxylic acid amide  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3S,9S,10S)-9-[[cyclopropylmethyl(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]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1([C@H]2CC[C@@]1(C(=O)C2)CS(=O)(=O)[O-])C</smiles> is the R enantiomer of camphorsulfonate. It is a conjugate base of a (R)-camphorsulfonic acid. It is an enantiomer of a (S)-camphorsulfonate.


The molecule <smiles>C1CC1CC(=O)N2[C@H]([C@H](C23CN(C3)C(=O)C4=CC=NC=C4)C5=CC=CC=C5)CO</smiles> <smiles>C1CC1CC(=O)N2[C@H]([C@H](C23CN(C3)C(=O)C4=CC=NC=C4)C5=CC=CC=C5)CO</smiles> is 2-cyclopropyl-1-[(2R,3R)-2-(hydroxymethyl)-6-[oxo(pyridin-4-yl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>OCc1ccc(Cl)cc1Cl</smiles> <smiles>OCc1ccc(Cl)cc1Cl</smiles> is A member of the class of benzyl alcohols that is benzyl alcohol in which the hydrogens at positions 2 and 4 are replaced by chlorines. It has the role of antiseptic drug .  It is also related to or classified as dichlorobenzene  . It is also related to or classified as benzyl alcohols .


The molecule <smiles>CC(=O)N[C@@H](CS)C(=O)O</smiles> is an N-acetyl-L-amino acid that is the N-acetylated derivative of the natural amino acid L-cysteine. It has a role as an antiinfective agent, an antioxidant, an antiviral drug, an antidote to paracetamol poisoning, a vulnerary, a mucolytic, a human metabolite and a radical scavenger. It is a L-cysteine derivative, an acetylcysteine and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-L-cysteinate.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F</smiles> is 1-[[(3S,9R,10S)-16-(benzenesulfonamido)-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]-3-(4-fluorophenyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)S(=O)(=O)C5=CC=CC(=C5)F</smiles> <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)S(=O)(=O)C5=CC=CC(=C5)F</smiles> is (6S,7R,8R)-7-[4-(1-cyclopentenyl)phenyl]-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCN[C@H]1CCC2=C(C1)SC(=N2)N</smiles> is a member of the class of benzothiazoles that is 4,5,6,7-tetrahydro-1,3-benzothiazole in which the hydrogens at the 2 and 6-pro-S-positions are substituted by amino and propylamino groups, respectively. It has a role as an antiparkinson drug, a dopamine agonist, an antidyskinesia agent and a radical scavenger. It is a member of benzothiazoles and a diamine. It is a conjugate base of a pramipexole(2+).


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)COP(=O)(O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a UDP-amino sugar that is UDP-N-acetyl-alpha-D-glucosamine having an alpha-D-galactose-1-phospho moiety attached at position 6. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-N-acetyl-6-(alpha-D-galactose-1-phosphonato)-alpha-D-glucosamine(3-).


The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](CC(C)C)C(=O)N5CCC[C@@]25[H])C1=O)c34</smiles> <smiles>[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](CC(C)C)C(=O)N5CCC[C@@]25[H])C1=O)c34</smiles> is an  ergot alkaloid isolated from the fungus Epichloe typhina. It has the role of fungal metabolite . It is also related to or classified as ergot alkaloid .


The molecule <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O</smiles> <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O</smiles> is 1,3-benzodioxol-5-yl-[(8S,9R,10S)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=CC2=C(C=C1C=O)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O</smiles> is a flavin mononucleotide that is FMN in which the 8-methyl group has been oxidised to the corresponding aldehyde. It is a flavin mononucleotide, a ribitol phosphate and an arenecarbaldehyde. It derives from a FMN. It is a conjugate acid of an 8-formyl-8-demethylriboflavin 5'-phosphate(3-).


The molecule <smiles>[H]C(C)=NO</smiles> <smiles>[H]C(C)=NO</smiles> is an aldoxime derived from acetaldehyde. It has the role of plant metabolite . It is also related to or classified as aliphatic aldoxime  .


The molecule <smiles>C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)[C@@H](C)C=O</smiles> is a sesquiterpenoid aldehyde, an intermedediate and reduction product from artemisinic aldehyde in the biosynthesis of artemisinin from artemisinic alcohol in Artemisia annua. It is a sesquiterpenoid, an aldehyde and a member of octahydronaphthalenes. It derives from an artemisinic aldehyde.


The molecule <smiles>COC1=CC(=C(C=C1)C2=CC3=C(O2)C=CC(=C3)CCCO)O</smiles> is a member of the class of benzofurans that is 1-benzofuran substituted by a 2-hydroxy-4-methoxyphenyl group at position 2 and a 3-hydroxypropyl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a plant metabolite and a NF-kappaB inhibitor. It is a member of benzofurans, a monomethoxybenzene, a member of phenols and a primary alcohol.


The molecule <smiles>C=CC(C)(C)[C@]12C[C@]3([H])C(=[NH+]C4=CC=CC=C4C(N3[C@@]1([H])NC5=CC=CC=C52)=O)[O-]</smiles> <smiles>C=CC(C)(C)[C@]12C[C@]3([H])C(=[NH+]C4=CC=CC=C4C(N3[C@@]1([H])NC5=CC=CC=C52)=O)[O-]</smiles> is major microspecies at pH 7.3. Its functional parent is (3R)-3-(1H-Indol-3-ylmethyl)-3H-1,4-benzodiazepine-2,5-diol .  It is also related to or classified as zwitterion  . It is also related to or classified as benzodiazepine .


The molecule <smiles>CS(=O)(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> <smiles>CS(=O)(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> is (6S,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1=CC=C(C=C1)C(=O)[O-].[Na+]</smiles> is a mixture of caffeine and sodium benzoate. It is used for the treatment of acute respiratory depression associated with overdosage of CNS depressant drugs and also used in combination with ergotamine to prevent vascular headaches. It contains a caffeine and a sodium benzoate.


The molecule <smiles>O1C(C(O)(C(C1C2=CC(OC)=C(O)C=C2)C)C)C3=CC(OC)=C(O)C=C3</smiles> <smiles>O1C(C(O)(C(C1C2=CC(OC)=C(O)C=C2)C)C)C3=CC(OC)=C(O)C=C3</smiles> is 2,5-bis(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-3-ol. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>CC(=O)N1CC2(C1)[C@@H]([C@H](N2CC3=CC=CC=C3F)CO)C4=CC=CC=C4</smiles> <smiles>CC(=O)N1CC2(C1)[C@@H]([C@H](N2CC3=CC=CC=C3F)CO)C4=CC=CC=C4</smiles> is 1-[(2S,3R)-1-[(2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=NC=C(C(=C1O)CO)COP(=O)([O-])[O-]</smiles> is dianion of pyridoxine 5'-phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a pyridoxine 5'-phosphate.


The molecule <smiles>CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1</smiles> <smiles>CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1</smiles> is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens is replaced by a p-acetylphenylsulfonyl group, while a hydrogen attached to the other nitrogen is replaced by a cyclohexyl group. It has the role of hypoglycemic agent . It has the role of insulin secretagogue .  It is also related to or classified as N-sulfonylurea  . It is also related to or classified as acetophenones .


The molecule <smiles>COC(=O)/C=C/C1=CC(=CC=C1)O</smiles> is a cinnamate ester that is the methyl ester of (E)-3-hydroxycinnamic acid It is a cinnamate ester, a member of phenols and a methyl ester. It derives from a trans-3-coumaric acid.


The molecule <smiles>C12=NC(=O)N=C1N=C(NC2=O)N</smiles> is an oxopurine that is guanine which is substituted by an oxo group at position 8. It is an oxopurine and a member of 2-aminopurines. It derives from a guanine.


The molecule <smiles>CC(=CC(=O)NCC(C1=CC(=O)C2=NC=CC3=C2C1=NC4=CC=CC=C34)OC)C</smiles> is an alkaloid that is an enamide obtained by the formal condensation of 3-methylbut-2-enoic acid with 6-(2-amino-1-methoxyethyl)-4H-pyrido[2,3,4-kl]acridin-4-one. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid, an enone, an enamide, an organic heterotetracyclic compound, an ether and a secondary carboxamide. It derives from a 3-methylbut-2-enoic acid.


The molecule <smiles>CC(C)[C@H]1C(N[C@H](CO)CC=2C=3C(N1C)=CC=CC3NC2)=O</smiles> <smiles>CC(C)[C@H]1C(N[C@H](CO)CC=2C=3C(N1C)=CC=CC3NC2)=O</smiles> is A 9-membered ring that is a potent protein kinase C activator. It is also related to or classified as indoles .


The molecule <smiles>C1CC1CC(=O)N2CC3(C2)[C@@H]([C@H](N3CC4=CC=CC=N4)CO)C5=CC=CC=C5</smiles> <smiles>C1CC1CC(=O)N2CC3(C2)[C@@H]([C@H](N3CC4=CC=CC=N4)CO)C5=CC=CC=C5</smiles> is 2-cyclopropyl-1-[(2S,3R)-2-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCOC(=O)CN1C2=C(C=CC=C2Cl)SC1=O</smiles> is the ethyl ester of benazolin. It is used as a post-emergence herbicide used (generally as a salt or ester) for the control of annual weeds in wheat and oilseed rape. It is not approved for use with the European Union. It has a role as a proherbicide and a synthetic auxin. It is a member of benzothiazoles, an organochlorine pesticide and an ethyl ester. It derives from a benazolin.


The molecule <smiles>[H][C@@]12CC(=O)O[C@]1([H])C1=C([C@@H](CCC)O2)C(=O)c2c(O)cccc2C1=O</smiles> <smiles>[H][C@@]12CC(=O)O[C@]1([H])C1=C([C@@H](CCC)O2)C(=O)c2c(O)cccc2C1=O</smiles> is frenolicin B. It has the role of metabolite .  It is also related to or classified as benzoisochromanequinone  . It is also related to or classified as p-quinones .


The molecule <smiles>Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C</smiles> <smiles>Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C</smiles> is tetracarboxylate anion of coproporphyrinogen III. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>CC(=O)CC(=O)CCC1=CC=C(C=C1)NC(=O)CCCC(=O)O</smiles> is a carbamoyl derivative of butyric acid which includes a 1,3-diketone functionality. It has a role as a hapten. It derives from a butyric acid.


The molecule <smiles>CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C=C(C(=C3C)CC=C(C)C)O)C=O)O</smiles> is a member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by hydroxy groups at position 3 and 7, methyl group at positions 1 and 9, a prenyl group at position 8, an oxo group at position 11 and a formyl group at position 4. Isolated from Chaetomium brasiliense it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, a member of depsidones, an organic heterotricyclic compound and a polyphenol.


The molecule <smiles>[C@@H]1(C(CC[C@]2(C(CCC[C@]12C)(C)C)[H])=C)CO</smiles> <smiles>[C@@H]1(C(CC[C@]2(C(CCC[C@]12C)(C)C)[H])=C)CO</smiles> is A drimane-type sesquiterpenoid orginally isolated from the liverwort Diplophyllum albicans. It exhibits fish antifeedant, antifungal and antineoplastic activities. It has the role of antifeedant . It has the role of antineoplastic agent . It has the role of antifungal agent . It has the role of mammalian metabolite . It has the role of marine metabolite . It has the role of plant metabolite . It has the role of fungal metabolite . It is also related to or classified as homoallylic alcohol  . It is also related to or classified as primary alcohol  . It is also related to or classified as sesquiterpenoid , carbobicyclic compound .


The molecule <smiles>C1=CC(=C(C=C1NC(=S)NCCCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCCCC[C@@H](C(=O)N)NC(=O)CCOCCOCC(=O)NC[C@@H](C(=O)O)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])N)C(=O)O)C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O</smiles> is an L-lysyl-L-glutamine dipetide in which the N(6) of the lysyl residue is linked to an acid-form fluorescein derivative and the glutamine residue carries an N-(2,4-dinitrophenyl)-L-alanine-containing substituent. It is used as a fluorescently labelled hapten. It has a role as an epitope and a hapten. It contains a 2,4-dinitrophenyl group.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC\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(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC\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(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is A polyprenyl glycosyl diphosphate having N-acetyl-D-glucosamine as the glycosyl fragment. It has the role of Escherichia coli metabolite . It is a conjugate acid of N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-) . It is also related to or classified as N-acyl-D-glucosamine 1-phosphate , polyprenyl glycosyl phosphate .


The molecule <smiles>C1=CC=C2C(=C1)C=CC=C2N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)[O-])S(=O)(=O)[O-])O</smiles> is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 7-hydroxy-8-[(naphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid. It is a conjugate base of a 7-hydroxy-8-[(naphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid.


The molecule <smiles>C(P(=O)(O)[O-])(P(=O)(O)[O-])(Cl)Cl.[Na+].[Na+]</smiles> is the disodium salt of clodronic acid. It inhibits bone resorption and soft tissue calcification, and is used (generally as the tetrahydrate) as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases. It has a role as a bone density conservation agent. It is an organic sodium salt and a one-carbon compound. It contains a clondronate(2-).


The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4C</smiles> <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4C</smiles> is (6S,7S,8R)-8-(hydroxymethyl)-4-(2-methylphenyl)sulfonyl-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-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 <smiles>CCC(C)CCCCCCCC/C=C/[C@H]([C@H](CO)N)O</smiles> is a sphingoid that is hexadecasphingosine substituted at position 14 by a methyl group. It is an aminodiol and a sphingoid. It is a conjugate base of a 14-methylhexadecasphingosine(1+).


The molecule <smiles>C(C[C@H](C(=O)[O-])NC(=O)CC(CC(=O)[O-])(C(=O)[O-])O)CNC(=O)CC(CC(=O)[O-])(C(=O)[O-])O</smiles> is the structure is based on pmid:19138128. There is not evidence supporting the stereoconfiguration of the (R)-citryl group on N(2), so if you find evidence supporting it being (S) you are welcome to change the structure. It is a conjugate base of a staphyloferrin A.


The molecule <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)O</smiles> <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)O</smiles> is aldehydo-D-fucose. It is also related to or classified as D-fucose  . It is also related to or classified as aldehydo-fucose  .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC(=O)[O-]</smiles> is an anionic phospholipid obtained by deprotonation of the free carboxy group of 1-hexadecyl-2-succinyl-sn-glycero-3-phosphocholine; major species at pH 7.3. It is an anionic phospholipid and a monocarboxylic acid anion. It is a conjugate base of a 1-hexadecyl-2-succinyl-sn-glycero-3-phosphocholine.


The molecule <smiles>C1=CC(=C(C=C1C(=O)C(CC2(C(O2)O)C3=CC(=C(C=C3)O)O)O)O)O</smiles> is a norlignan that is 3-deoxypentodialdo-5,4-oxirose substituted at positions 1 and 4 by 3,4-dihydroxyphenyl groups. It is isolated from the rhizomes of Curculigo crassifolia and exhibits strong radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a member of catechols, an epoxide, a tertiary alcohol, a secondary alcohol, a norlignan, an aromatic ketone and a secondary alpha-hydroxy ketone.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> is N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C2C=C(C(=CC2=C1)C(=O)N/N=C/C3=CC(=C(C=C3)O)O)O</smiles> is a carbohydrazide resulting from the formal condensation of the hydrazone moiety of 3,4-dihydroxybenzaldehyde hydrazone with the carboxy group of 3-hydroxy-2-naphthoic acid. It is a cell-permeable, reversible noncompetitive inhibitor of the GTPase activity of dynamin 1 and 2 and Drp1 (mitochondrial), while exhibiting no significant effect against two other small GTPases, MxA and Cdc42. It has a role as an EC 3.6.5.5 (dynamin GTPase) inhibitor. It is a member of catechols, a member of naphthols, a hydrazide and a hydrazone. It derives from a 3-Hydroxy-2-naphthoate.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of arachidonic acid with the hydroxy group of ethanol. It has a role as a human xenobiotic metabolite and a human blood serum metabolite. It derives from an arachidonic acid.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]([C@H](CO)O)[C@H]([C@@H](CO)O)O)CO)O)O</smiles> is a disaccharide that is D-galactitol in which the hydroxy group at position 3 has been converted to the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranoside. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-glucosamine and a galactitol.


The molecule <smiles>C([C@@H](C(=O)O)NC(=O)N)S</smiles> is a cysteine derivative that is the N-carbamoyl derivative of L-cysteine. It has a role as an antifungal agent and a cosmetic. It is a conjugate acid of a N-carbamoyl-L-cysteinate(1-).


The molecule <smiles>C=CC(C)(C)[C@]12C[C@]3([H])C(=[NH+]C4=CC=CC=C4C(N3[C@@]1([H])N(C(C)=O)C5=CC=CC=C52)=O)[O-]</smiles> <smiles>C=CC(C)(C)[C@]12C[C@]3([H])C(=[NH+]C4=CC=CC=C4C(N3[C@@]1([H])N(C(C)=O)C5=CC=CC=C52)=O)[O-]</smiles> is major microspecies at pH 7.3. Its functional parent is (2R,3S,11R)-aszonalenin zwitterion .  It is also related to or classified as zwitterion  . It is also related to or classified as benzodiazepine .


The molecule <smiles>C[N+](C)(C)[C@@H](CCC1=NC=C(N1)C[C@@H](C(=O)[O-])[NH3+])C(=O)N</smiles> is a zwitterionic tautomer of diphthamide having an anionic carboxy group and a protonated primary amino group. It is a tautomer of a diphthamide.


The molecule <smiles>CC(=O)NO</smiles> is a member of the class of acetohydroxamic acids that is acetamide in which one of the amino hydrogens has been replaced by a hydroxy group. It has a role as an EC 3.5.1.5 (urease) inhibitor and an algal metabolite. It derives from an acetamide. It is a tautomer of a N-hydroxyacetimidic acid.


The molecule <smiles>C(=C\\C(=O)[O-])\\C(=C/C(=O)C(=O)[O-])\\N</smiles> is a polyunsaturated dicarboxylic acid dianion resulting from the deprotonation of both of the carboxy groups of (2Z,4E)-4-amino-6-oxohepta-2,4-dienedioic acid. The major species at pH 7.3. It is a polyunsaturated dicarboxylic acid dianion and an oxo dicarboxylic acid dianion. It is a conjugate base of a (2Z,4E)-4-amino-6-oxohepta-2,4-dienedioic acid.


The molecule <smiles>C(C(OC(F)F)(F)F)(F)Cl</smiles> is an ether in which the oxygen atom is connected to 2-chloro-1,1,2-trifluoroethyl and difluoromethyl groups. It has a role as an anaesthetic. It is an organofluorine compound, an organochlorine compound and an ether. It derives from a methoxyethane.


The molecule <smiles>CC(C)=CCC[C@@]1(C)[C@@]2(CC[C@]3(CC=4C5=CC=CC=C5NC4[C@]3(C)[C@@]2(C)CC[C@]1([H])O)[H])[H]</smiles> <smiles>CC(C)=CCC[C@@]1(C)[C@@]2(CC[C@]3(CC=4C5=CC=CC=C5NC4[C@]3(C)[C@@]2(C)CC[C@]1([H])O)[H])[H]</smiles> is emindole SB. It has the role of marine metabolite . It has the role of Aspergillus metabolite . It has the role of Penicillium metabolite . It is also related to or classified as terpenoid indole alkaloid .


The molecule <smiles>CCCCNC(=O)[C@H](CO)NC(=O)CC1=CC=CS1</smiles> is a L-serine derivative obtained by formal condensation between N-butyl-L-serinamide and 2-thienylacetic acid. It is a member of thiophenes, a monocarboxylic acid amide and a L-serine derivative.


The molecule <smiles>CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](CC1)(C)C</smiles> is a phospholipid consisting of 1,1-dimethylpiperidinium-4-yl hydrogen phosphate in which the hydrogen is replaced by a stearyl (octadecyl) group. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a phospholipid and an ammonium betaine. It derives from an octadecan-1-ol.


The molecule <smiles>C[C@H]1CC[C@H]2[C@@H]1C(OC=C2C)O</smiles> is a cyclopentapyran that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by a hydroxy group and at positions 4 and 7 by methyl groups (the 4aS,7S,7aR-diastereomer) It is a cyclopentapyran and a lactol.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@H]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NS(=O)(=O)O)O[C@H]4[C@@H]([C@H](C(O[C@H]4C(=O)O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)O</smiles> is an oligosaccharide sulfate consisting of 2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 6-O-sulfo-2-sulfoamino-alpha-D-glucopyranosyl and 2-O-sulfo-L-idopyranuronic acid residues joined in sequence by (1->4) glycosidic bonds. It is an oligosaccharide sulfate and a member of sulfamic acids.


The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(N)=O)c34</smiles> <smiles>[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(N)=O)c34</smiles> is an ergoline alkaloid comprising ergoline lacking hydrogens at positions 9 and 10 and also having a methyl group attached to the piperidine nitrogen. It is also related to or classified as ergoline alkaloid .


The molecule <smiles>COC1=CC=CC=C1NS(=O)(=O)C2=CC=C(C=C2)NC(=O)CCNC(=O)C3=CC=CO3</smiles> <smiles>COC1=CC=CC=C1NS(=O)(=O)C2=CC=C(C=C2)NC(=O)CCNC(=O)C3=CC=CO3</smiles> is N-[3-[4-[(2-methoxyphenyl)sulfamoyl]anilino]-3-oxopropyl]-2-furancarboxamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>COC1=CC=CC2=C1C(=CN2)C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is an indolylmethylglucosinolic acid that is glucobrassicin bearing a methoxy substituent at position 4 on the indole ring. It is an indolyl carbohydrate and an indolylmethylglucosinolic acid. It derives from a glucobrassicin. It is a conjugate acid of a 4-methoxyglucobrassicin(1-).


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(C(=O)[O-])O</smiles> is a 2-hydroxy carboxylate that is the conjugate base of 3-(indol-3-yl)lactic acid. It has a role as a human metabolite. It derives from a lactate. It is a conjugate base of a 3-(indol-3-yl)lactic acid.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC1OC1(C)C</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC1OC1(C)C</smiles> is A squalene triterpenoid obtained by formal epoxidation across the 2,3 C=C bond of squalene.  It is also related to or classified as epoxide  . It is also related to or classified as squalene triterpenoid .


The molecule <smiles>CC(C)CCCCCCCCCCCCCC(=O)O</smiles> is a branched-chain saturated fatty acid comprising hexadecanoic (palmitic) acid substituted at position 15 by a methyl group. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It is a conjugate acid of an isoheptadecanoate.


The molecule <smiles>CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(SC=C2)C(=O)OC</smiles> is a methyl ester resulting from the formal condensation of the carboxy group of thifensulfuron with methanol. It is used as a post-emergence herbicide for the control of grass and broad-leaved weeds. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical. It is a N-sulfonylurea, a member of thiophenes, a member of 1,3,5-triazines and a methyl ester. It derives from a thifensulfuron.


The molecule <smiles>C[C@@H]1CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C</smiles> <smiles>C[C@@H]1CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C</smiles> is LSM-37282. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1NCNN1</smiles> is a triazolidine that is cyclopentane in which the methylene groups at positions 1, 2 and 4 are replaced by NH groups It is a triazolidine and a member of 1,2,4-triazolidines.


The molecule <smiles>C[C@H]1C(=O)C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)O</smiles> is a pentacyclic triterpenoid that is friedelin substituted by a beta-hydroxy group at position 1. It has been isolated from the leaves of Garcia parviflora. It has a role as a plant metabolite. It is a cyclic terpene ketone and a pentacyclic triterpenoid. It derives from a friedelin.


The molecule <smiles>C[C@]12[C@](CC[C@@]1([C@@H](/C=C/[C@H](C(C)C)C)C)[H])([H])[C@]3([C@@]([C@@]4(C(=CC3)C[C@H](CC4)O)C)(CC2)[H])[H]</smiles> <smiles>C[C@]12[C@](CC[C@@]1([C@@H](/C=C/[C@H](C(C)C)C)C)[H])([H])[C@]3([C@@]([C@@]4(C(=CC3)C[C@H](CC4)O)C)(CC2)[H])[H]</smiles> is A 3beta-sterol that is campesterol in which position 22 has been dehydrogenated to introduce a double bond. It is a phytosterol found in marine algae, mussels, crinoids, mites and plants. It has the role of biomarker . It has the role of animal metabolite . It has the role of marine metabolite . It has the role of plant metabolite . It has the role of algal metabolite . Its functional parent is campesterol . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as phytosterols , ergostanoid .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4</smiles> is LSM-37341. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1COCCN1N=O</smiles> is a nitrosamine that is morpholine in which the hydrogen attached to the nitrogen is replaced by a nitroso group. A carcinogen and mutagen, it is found in snuff tobacco. It has a role as a carcinogenic agent and a mutagen.


The molecule <smiles>C[C@H]1C(=O)N(C[C@@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> <smiles>C[C@H]1C(=O)N(C[C@@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-37345. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C/C(=C/N)/C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (Z)-3-amino-2-methylacrylic acid. The major species at pH 7.3. It is a conjugate base of a (Z)-3-amino-2-methylacrylic acid.


The molecule <smiles>C([C@H](C(=O)[O-])[NH3+])Cl</smiles> is zwitterionic form of 3-chloro-D-alanine having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It is an amino acid zwitterion and an organochlorine compound. It is a tautomer of a 3-chloro-D-alanine.


The molecule <smiles>C[C@@H]1CC[C@@H]2[C@@H]1C=C(CCC2=C)C(C)C</smiles> is a sesquiterpene that is 1,2,3,3a,4,5,6,8a-octahydroazulene carrying methyl, methylidene and isopropyl substituents at positions 1, 4 and 7 respectively. It is a sesquiterpene, a polycyclic olefin and a carbobicyclic compound.


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O)[C@@H](CO)O)(C(=O)O)OC[C@H]([C@@H]3[C@@H]([C@@H](C[C@@](O3)(C(=O)O)O[C@@H]4C[C@@](O[C@@H]([C@@H]4O)[C@@H](CO)O)(C(=O)O)O)O)O)O)[C@@H](CO)O)O)O</smiles> is a tetrasaccharide consisting of four 3-deoxy-D-manno-oct-2-ulose residues in a linear sequence, joined via alpha-linkages. It has a role as an epitope.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> is 1-[(3S,9R,10R)-9-[[(4-chlorophenyl)sulfonyl-methylamino]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-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=CCC1=C2C=C(C=C(C2=C(C3=C1CC4(C/C(=C/C(=O)C)/OC4C3=O)O)O)O)O)C</smiles> is an anthrafuran and meroterpenoid that is 2,3,11,11a-tetrahydroanthra[2,3-b]furan which is substituted by a 2-oxopropylidene group at position 2, a 3-methylbut-2-en-1-yl group at position 5, an oxo group at position 11, and hydroxy groups at positions 3a, 7, 9, and 10. It is one of the 'cryptic' secondary metabolites (i.e. expressed at very low levels in the absence of specific triggers and/or conditions) of Aspergillus fumogatus, obtained following the induction of the fungus with the actinomycete Streptomyces rapamycinicus. It has a role as a metabolite. It is a polyphenol, a meroterpenoid, an anthrafuran, an enone, a tertiary alcohol and an aromatic ketone.


The molecule <smiles>S(O)(=O)(=O)C1=CC=C(N2N=C(CC2=O)C)C=C1</smiles> <smiles>S(O)(=O)(=O)C1=CC=C(N2N=C(CC2=O)C)C=C1</smiles> is 4-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid. It is also related to or classified as organosulfur compound , sulfonic acid derivative .


The molecule <smiles>O1C(CC(=O)C2=C1C=C(O)C=C2OC)C3=CC=CC=C3</smiles> <smiles>O1C(CC(=O)C2=C1C=C(O)C=C2OC)C3=CC=CC=C3</smiles> is 7-hydroxy-5-methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1(C)C2CC3OC3(C)C1C2</smiles> <smiles>CC1(C)C2CC3OC3(C)C1C2</smiles> is an epoxide of alpha-pinene. It has the role of fragrance . It has the role of bacterial xenobiotic metabolite . It has the role of human metabolite .  It is also related to or classified as epoxide  . It is also related to or classified as pinane monoterpenoid .


The molecule <smiles>CN1CCO[C@H](C2=CC=CC=C2C1)C3=CC=CC=C3.Cl</smiles> is a hydrochloride obtained by reaction of (S)-nefopam with one equivalent of hydrochloric acid (the racemic salt is an analgesic drug). It contains a (S)-nefopam(1+). It is an enantiomer of a (R)-nefopam hydrochloride.


The molecule <smiles>C1CCC(C1)C(=O)NC[C@H]2[C@@H]([C@@H](N2)CO)C3=CC=CC=C3</smiles> <smiles>C1CCC(C1)C(=O)NC[C@H]2[C@@H]([C@@H](N2)CO)C3=CC=CC=C3</smiles> is N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]cyclopentanecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(=O)OC3[C@H]([C@H](C([C@H]([C@@H]3O)O)O)O)O</smiles> is a cyclitol ester that is 1L-myo-inositol bearing a indol-3-acetyl substituent at position 1. It is a member of indoles and a cyclitol ester. It derives from a myo-inositol.


The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)CC4CC4</smiles> <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)CC4CC4</smiles> is [(8R,9R,10S)-6-(cyclopropylmethyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCCCC(C)C(=O)CC1=CC(=CC(=O)O1)O</smiles> is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 3-methyl-2-oxoheptadecyl group.


The molecule <smiles>C[C@@H]([C@@H](C(=O)O)N)O</smiles> is the L-enantiomer of allothreonine. It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is an enantiomer of a D-allothreonine. It is a tautomer of a L-allothreonine zwitterion.


The molecule <smiles>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(C(=O)NCCC(=O)NCCSC(=O)CC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of feruloylacetic acid. It is a conjugate acid of a feruloylacetyl-CoA(4-) and a trans-feruloylacetyl-CoA(4-).


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=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</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from an (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoic acid. It is a conjugate acid of an (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA(4-).


The molecule <smiles>CC(=O)N[C@@H](CC1=CC(=C(C=C1)O)N=NC2=CC=CC=C2)C(=O)NCC(=O)NCC(=O)O</smiles> is a tripeptide consisting of AcTyrGlyGly with a phenyldiazenyl substituent at the 3-position on the tyrosine phenyl ring. It is a tripeptide and a monoazo compound.


The molecule <smiles>Br\C=C\C(O)=O</smiles> <smiles>Br\C=C\C(O)=O</smiles> is 3-bromo-2E-acrylic acid. Its functional parent is acrylic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O</smiles> <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O</smiles> is A disaccharide that is alpha-D-arabinopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-D-glucoside. Its functional parent is alpha-L-arabinopyranose .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as glycosylarabinose .


The molecule <smiles>OC[C@@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>OC[C@@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A L-galactose 1-phosphate compound having beta-configuration about the anomeric centre. Its functional parent is beta-L-galactose . It is a conjugate acid of beta-L-galactose 1-phosphate(2-) . It is also related to or classified as L-galactose 1-phosphate  .


The molecule <smiles>CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O</smiles> is an N-acetylamino acid that is the N-acetyl derivative of tryptophan. It has a role as a metabolite. It is a N-acetyl-amino acid and a tryptophan derivative. It is a conjugate acid of a N-acetyltryptophanate.


The molecule <smiles>C(CCCCCCCCCCCCCCC(=O)[O-])CCCCCCCCCCCCCCO</smiles> is a hydroxy fatty acid anion that is the conjugate base of omega-hydroxytriacontanoic acid, obtained by deprotonation of the carboxy group. It is an ultra-long-chain fatty acid anion and an omega-hydroxy-ultra-long-chain fatty acid anion. It is a conjugate base of an omega-hydroxytriacontanoic acid.


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSCC(=O)Nc1ccc(cc1)[As](O)O)C(=O)NCC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CSCC(=O)Nc1ccc(cc1)[As](O)O)C(=O)NCC(O)=O)C(O)=O</smiles> is S-{2-[4-(dihydroxyarsino)phenylamino]-2-oxoethyl}-glutathione. Its functional parent is p-aminophenylarsonous acid . It is also related to or classified as glutathione derivative .


The molecule <smiles>[C@@]12(C([C@@]3(C[C@@](CO)(C)CC[C@@]3(CC1)C(=O)O)[H])=CC[C@@]4([C@]5(CC[C@@H](C([C@@]5(CC[C@@]24C)[H])(C)C)O)C)[H])C</smiles> <smiles>[C@@]12(C([C@@]3(C[C@@](CO)(C)CC[C@@]3(CC1)C(=O)O)[H])=CC[C@@]4([C@]5(CC[C@@H](C([C@@]5(CC[C@@]24C)[H])(C)C)O)C)[H])C</smiles> is A pentacyclic triterpenoid with formula C30H48O4, originally isolated from Akebia quinata and Stauntonia hexaphylla. It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .


The molecule <smiles>COC1=CC=C(C=C1)NC2=NC(=O)C(=CC3=CC(=C(C=C3)O)OC)S2</smiles> <smiles>COC1=CC=C(C=C1)NC2=NC(=O)C(=CC3=CC(=C(C=C3)O)OC)S2</smiles> is 5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methoxyanilino)-4-thiazolone. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>OC(=O)[C@H]1C[C@H](N)CC1</smiles> <smiles>OC(=O)[C@H]1C[C@H](N)CC1</smiles> is trans-3-Aminocyclopentane-1-carboxylic acid. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OP=O</smiles> <smiles>OP=O</smiles> is hydroxyphosphanone. It is a conjugate acid of dioxidophosphate(1-) . It is also related to or classified as phosphorus oxoacid .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)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[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)CO)[C@@H]3O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)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[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)CO)[C@@H]3O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O)CO</smiles> is A high-mannose oligosaccharide that is beta-D-mannopyranose in which the hydrogens of hydroxy groups are replaced by an alpha-D-mannopyranosyl-group at position 6, an alpha-D-mannopyranosyl-(1right2)-alpha-D-mannopyranosyl-(1right2)-alpha-D-mannopyranosyl group at position 3, and a chitobiose group at position 1. It is also related to or classified as acetamide  . It is also related to or classified as amino sugar , high-mannose oligosaccharide , amino heptasaccharide .


The molecule <smiles>C1C(=O)N(C(=O)S1)CC(=O)NC2=C(C(=C(C=C2)F)F)F</smiles> <smiles>C1C(=O)N(C(=O)S1)CC(=O)NC2=C(C(=C(C=C2)F)F)F</smiles> is 2-(2,4-dioxo-3-thiazolidinyl)-N-(2,3,4-trifluorophenyl)acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OS(=O)(=O)c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>OS(=O)(=O)c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is the arenesulfonic acid that is benzenesulfonic acid with two nitro substituents in the 2- and 4-positions. It is a conjugate acid of 2,4-dinitrobenzenesulfonate . It is also related to or classified as arenesulfonic acid , C-nitro compound .


The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2[O-])O)O)O</smiles> is a phenolate anion that is the conjugate base of 2',4,4',6'-tetrahydroxychalcone, obtained by deprotonation of the phenolic hydroxy group at position 2'; major species at pH 7.3. It has a role as an anti-allergic agent, an anti-inflammatory agent and a metabolite. It is a phenolate anion, a 2',4,4',6'-tetrahydroxychalcone and a 2-acyl-4-prenylphloroglucinol(1-).


The molecule <smiles>CC(=O)N[C@H](C=O)[C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O</smiles> is an organophosphate oxoanion resulting from the removal of both protons from the phosphate group of N-acetyl-D-mannosamine 6-phosphate. It has a role as a human metabolite. It is a conjugate base of an aldehydo-N-acetyl-D-mannosamine 6-phosphate.


The molecule <smiles>C1=CC=NC=C1C2=CC=C(O2)CN</smiles> <smiles>C1=CC=NC=C1C2=CC=C(O2)CN</smiles> is A member of the class of furans that is furan which is substituted by aminomethyl and pyridy-3-yl groups at positions 2 and 5 respectively. It is also related to or classified as furans , pyridines .


The molecule <smiles>[C@H]1([C@H](C(O[C@@H]([C@@H]1OS([O-])(=O)=O)CO)O)NC(C)=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C([O-])=O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)OS([O-])(=O)=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C([O-])=O)O)O)O)NC(C)=O)O)O</smiles> <smiles>[C@H]1([C@H](C(O[C@@H]([C@@H]1OS([O-])(=O)=O)CO)O)NC(C)=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C([O-])=O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)OS([O-])(=O)=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C([O-])=O)O)O)O)NC(C)=O)O)O</smiles> is alpha-L-iduronyl-(1->3)-N-acetyl-beta-D-4-sulfogalactosaminyl-(1->4)-alpha-L-iduronyl-(1->3)-N-acetyl-D-4-sulfogalactosamine(4-). It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2=CC3=[N+]4C(=Cc5c(CCC([O-])=O)c(C)c6C=C7C(C=C)=C(C)C8=[N+]7[Fe--]4(n56)n2c1=C8)C(CCC([O-])=O)=C3C</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2=CC3=[N+]4C(=Cc5c(CCC([O-])=O)c(C)c6C=C7C(C=C)=C(C)C8=[N+]7[Fe--]4(n56)n2c1=C8)C(CCC([O-])=O)=C3C</smiles> is the cyclic tetrapyrrole anion that is ferroheme o protonated to pH 7.3. It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@H]2[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO)[C@H](O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O)[C@@H]2O)CO)O[C@@H]([C@H]1O)CO)[C@@H]5O[C@@H]([C@H](O[C@@H]6O[C@@H]([C@H](O)[C@H](O)[C@H]6NC(=O)C)CO)[C@H](O[C@]7(O[C@H]([C@H](NC(=O)C)[C@@H](O)C7)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)CO</smiles> <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@H]2[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO)[C@H](O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O)[C@@H]2O)CO)O[C@@H]([C@H]1O)CO)[C@@H]5O[C@@H]([C@H](O[C@@H]6O[C@@H]([C@H](O)[C@H](O)[C@H]6NC(=O)C)CO)[C@H](O[C@]7(O[C@H]([C@H](NC(=O)C)[C@@H](O)C7)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)CO</smiles> is A member of the class of neuraminic acids that is neuraminic acid attached in sequence to beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl, and beta-D-glucopyranosyl, residues by (2->3), (1->3), (1->3) and (1->4) glycosidic linkages. The galactosyl residue attached to the neuraminic acid is glycosylated at position 4 by a beta-D-acetamidogalactosyl residue, while the other galactosyl residue has been glycosylated at position 4 by a 2-acetamido-beta-D-galactopyranosyl residue. It is also related to or classified as neuraminic acids , heptasaccharide derivative .


The molecule <smiles>CC(C(=O)O)NC(C)C(=O)O</smiles> is an amino dicarboxylic acid that is 2,2'-iminodiacetic acid substituted by methyl groups at positions 2 and 2'. It is an amino dicarboxylic acid and an amino acid opine. It derives from a propionic acid. It is a conjugate acid of a 2,2'-iminodipropanoate and a 2,2'-iminodipropanoate(1-).


The molecule <smiles>[O-][N+](=O)c1ccc(c(c1)[N+]([O-])=O)S([O-])(=O)=O</smiles> <smiles>[O-][N+](=O)c1ccc(c(c1)[N+]([O-])=O)S([O-])(=O)=O</smiles> is the arenesulfonate oxoanion that is benzenesulfonate anion with two nitro substituents in the 2- and 4-positions. It is also related to or classified as arenesulfonate oxoanion , C-nitro compound .


The molecule <smiles>OC[C@@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>OC[C@@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A L-galactose 1-phosphate(2-) in which the anomeric center has beta-configuration. It has the role of fundamental metabolite . It is also related to or classified as L-galactose 1-phosphate(2-)  .


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)N)OP(=O)(O)O</smiles> is a non-proteinogenic L-alpha-amino acid that is L-tyrosine phosphorylated at the phenolic hydroxy group. It has a role as an Escherichia coli metabolite and an immunogen. It is a L-tyrosine derivative, an O(4)-phosphotyrosine and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of an O(4)-phosphonato-L-tyrosine(2-). It is an enantiomer of an O(4)-phospho-D-tyrosine.


The molecule <smiles>C1=CC=C2C(=C1)N=C3C=CC=CC3=N2</smiles> is an azaarene that is anthracene in which the carbon atoms at positions 9 and 10 are replaced by nitrogen atoms. It is a mancude organic heterotricyclic parent, a heteranthrene, a polycyclic heteroarene, a member of phenazines and an azaarene.


The molecule <smiles>[C@@]123[C@@](N(C4=C1C=CC(=C4)O)C)([C@]([C@@H]([C@]5([C@@]2([NH+](CC=C5)CC3)[H])CC)O)(C(=O)OC)O)[H]</smiles> <smiles>[C@@]123[C@@](N(C4=C1C=CC(=C4)O)C)([C@]([C@@H]([C@]5([C@@]2([NH+](CC=C5)CC3)[H])CC)O)(C(=O)OC)O)[H]</smiles> is the conjugate acid of 11-O-demethyl-17-O-deacetylvindoline arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of 11-O-demethyl-17-O-deacetylvindoline . It is also related to or classified as vinca alkaloid cation .


The molecule <smiles>NCCCCNCCCNC(CC(O)=O)=O</smiles> <smiles>NCCCCNCCCNC(CC(O)=O)=O</smiles> is iUPAC name: 3-((3-((4-aminobutyl)amino)propyl)amino)-3-oxopropanoic acid; SMID (https://www.smid-db.org/): maspid#8. It is also related to or classified as organic molecular entity .


The molecule <smiles>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</smiles> <smiles>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</smiles> is an apigenin flavone glycoside, which is found in the passion flower, bamboo leaves and pearl millet. It has the role of antineoplastic agent . It has the role of platelet aggregation inhibitor . It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . It has the role of plant metabolite . Its functional parent is apigenin . It is a conjugate acid of vitexin-7-olate . It is also related to or classified as C-glycosyl compound , trihydroxyflavone .


The molecule <smiles>[C@@]12(CC[C@]3([C@](CCC([C@@H]3C)=O)([H])[C@@]1(CC[C@@]4([C@@]2(CC[C@@]5([C@]4(C[C@](C)(CO)CC5)[H])C)C)C)C)C)[H]</smiles> <smiles>[C@@]12(CC[C@]3([C@](CCC([C@@H]3C)=O)([H])[C@@]1(CC[C@@]4([C@@]2(CC[C@@]5([C@]4(C[C@](C)(CO)CC5)[H])C)C)C)C)C)[H]</smiles> is A pentacyclic triterpenoid with formula C30H50O2, originally isolated from Tripterygium hypoglaucum. It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as pentacyclic triterpenoid , cyclic terpene ketone .


The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@H]2[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]3NC(=O)C)CO)[C@H](O[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@@H]5CO)O)[C@@H]2O)CO)O[C@@H]([C@H]1O)CO)[C@@H]6O[C@@H]([C@H](O[C@@H]7O[C@@H]([C@H](O)[C@H](O)[C@H]7NC(=O)C)CO)[C@H](O[C@]8(O[C@H]([C@H](NC(=O)C)[C@@H](O)C8)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]6O)CO</smiles> <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@H]2[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]3NC(=O)C)CO)[C@H](O[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@@H]5CO)O)[C@@H]2O)CO)O[C@@H]([C@H]1O)CO)[C@@H]6O[C@@H]([C@H](O[C@@H]7O[C@@H]([C@H](O)[C@H](O)[C@H]7NC(=O)C)CO)[C@H](O[C@]8(O[C@H]([C@H](NC(=O)C)[C@@H](O)C8)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]6O)CO</smiles> is A member of the class of neuraminic acids that is neuraminic acid attached in sequence to beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl, and beta-D-glucopyranosyl, residues by (2->3), (1->3), (1->3) and (1->4) glycosidic linkages. The galactosyl residue attached to the neuraminic acid is glycosylated at position 4 by a beta-D-acetamidogalactosyl residue, while the other galactosiyl residue has been glycosylated at position 4 by a beta-D-galactopyranosyl-(1->3)-2-acetamido-beta-D-galactopyranosyl residue. Its functional parent is beta-D-GalpNAc-(1->4)-[beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp . It is also related to or classified as neuraminic acids , octasaccharide derivative .


The molecule <smiles>[H][C@@]1(CC[C@H](C)CN1)[C@@H](C)[C@]1([H])CC[C@]2([H])C(C[C@@]3([H])[C@@]2([H])CC=C2CCCC[C@]32C)=C1C</smiles> <smiles>[H][C@@]1(CC[C@H](C)CN1)[C@@H](C)[C@]1([H])CC[C@]2([H])C(C[C@@]3([H])[C@@]2([H])CC=C2CCCC[C@]32C)=C1C</smiles> is veratraman. It is also related to or classified as piperidine alkaloid , piperidine alkaloid fundamental parent .


The molecule <smiles>O=c1c(-c2ccccc2)c1-c1ccccc1</smiles> <smiles>O=c1c(-c2ccccc2)c1-c1ccccc1</smiles> is A cyclopropenone compound having phenyl substituents at the 2- and 3-positions. It has the role of photosensitizing agent . It has the role of hapten . It has the role of drug allergen . It is also related to or classified as cyclopropenone .


The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O</smiles> is tetraanion of 7,8-dihydroneopterin 3'-triphosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 7,8-dihydroneopterin 3'-triphosphate.


The molecule <smiles>C[C@H](CC[C@@H](C(C)C)OS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)C</smiles> is a steroid sulfate oxoanion obtained by deprotonation of the sulfo groups of (24S)-hydroxycholesterol 3,24-disulfate. It is a conjugate base of a (24S)-hydroxycholesterol 3,24-disulfate.


The molecule <smiles>NCCCNCCCCNC(CC(O)=O)=O</smiles> <smiles>NCCCNCCCCNC(CC(O)=O)=O</smiles> is iUPAC name: 3-((4-((3-aminopropyl)amino)butyl)amino)-3-oxopropanoic acid; SMID (https://www.smid-db.org/):maspid#7. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1CCC(CC1)NC(=O)C(C2=CC=CO2)N(CC3=CC=CO3)C(=O)C4=CC=CO4</smiles> <smiles>C1CCC(CC1)NC(=O)C(C2=CC=CO2)N(CC3=CC=CO3)C(=O)C4=CC=CO4</smiles> is N-[2-(cyclohexylamino)-1-(2-furanyl)-2-oxoethyl]-N-(2-furanylmethyl)-2-furancarboxamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A alpha-D-Gal-(1->4)-D-Gal in which both galactose residues have alpha- configuration at the anomeric centre. It is also related to or classified as alpha-D-Gal-(1->4)-D-Gal  .


The molecule <smiles>[C@@]12(CCC3=C(C=C(C(=C3C)O)O)[C@@]1(CC[C@@]4([C@@]2(CC[C@@]5([C@]4(C[C@@](CC5)(C(O)=O)C)[H])C)C)C)C)[H]</smiles> <smiles>[C@@]12(CCC3=C(C=C(C(=C3C)O)O)[C@@]1(CC[C@@]4([C@@]2(CC[C@@]5([C@]4(C[C@@](CC5)(C(O)=O)C)[H])C)C)C)C)[H]</smiles> is A pentacyclic triterpenoid with formula C29H42O4, originally isolated from Tripterygium sp. It has the role of plant metabolite .  It is also related to or classified as catechols  . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .


The molecule <smiles>[H][C@@]1(OC(=O)C(\C)=C/C)[C@@H](OC(=O)CCCCCCC)[C@@]2([H])C(=C1C)[C@]1([H])OC(=O)[C@@](C)(O)[C@@]1(O)[C@H](C[C@]2(C)OC(C)=O)OC(=O)CCC</smiles> <smiles>[H][C@@]1(OC(=O)C(\C)=C/C)[C@@H](OC(=O)CCCCCCC)[C@@]2([H])C(=C1C)[C@]1([H])OC(=O)[C@@](C)(O)[C@@]1(O)[C@H](C[C@]2(C)OC(C)=O)OC(=O)CCC</smiles> is an organic heterotricyclic compound that is a hexa-oxygenated 6,7-guaianolide isolated fron the roots of Thapsia garganica L., Apiaceae. A potent skin irritant, it is used in traditional medicine as a counter-irritant. Thapsigargin inhibits Ca(2+)-transporting ATPase mediated uptake of calcium ions into sarcoplasmic reticulum and is used in experimentation examining the impacts of increasing cytosolic calcium concentrations. It has the role of calcium channel blocker . It has the role of EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor .   It is also related to or classified as butyrate ester  . It is also related to or classified as organic heterotricyclic compound , sesquiterpene lactone .


The molecule <smiles>C([C@@H]1[C@@]2([C@H]([C@@H](O1)N3[C@@H]2NC4=C3N=C(NC4=O)N)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O</smiles> is a cyclic purine nucleotide obtained by formation of a bond between positions 3' and 8 of guanosine 5'-triphosphate. It is a conjugate acid of an (8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate(4-).


The molecule <smiles>CC(=CCC[C@]\\1(C/C=C(\\C(=O)/C=C/[C@@]([C@@H](/C=C1)OC(=O)C=C(C)C)(C)O)/CO)C)C</smiles> is a vibsane diterpenoid that is (2Z,6E,10E)-cycloundeca-2,6,10-trien-1-one which is substituted at positions 2, 5, 5, 8, 9, and 9 by hydroxymethyl, methyl, 2-methylpent-2-en-5-yl, 3-methylbut-2-enoyloxy, hydroxy, and methyl groups, respectively (the 5S,8R,9R stereoisomer). It has been found to inhibit root growth in rice seedlings (IC50 0.14 mM). It has a role as a plant metabolite and a plant growth retardant. It is a vibsane diterpenoid, an enone, a cyclic terpene ketone and a tertiary alcohol. It derives from a 3-methylbut-2-enoic acid.


The molecule <smiles>[H]C(=C([H])c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S(O)(=O)=O)c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S(O)(=O)=O</smiles> <smiles>[H]C(=C([H])c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S(O)(=O)=O)c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S(O)(=O)=O</smiles> is an organosulfonic acid comprising stilbene having 4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino groups at the 4 and 4'-positions and sulfo groups at the 2- and 2'-positions. It has the role of fluorochrome . It is a conjugate acid of 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonate .  It is also related to or classified as organosulfonic acid  . It is also related to or classified as 1,3,5-triazines .


The molecule <smiles>NCCCCNCCCNC(CCC(O)=O)=O</smiles> <smiles>NCCCCNCCCNC(CCC(O)=O)=O</smiles> is iUPAC name: 4-((3-((4-aminobutyl)amino)propyl)amino)-4-oxobutanoic acid; SMID (https://www.smid-db.org/): maspid#6. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine. Its functional parent is beta-D-glucosaminyl-(1->4)-alpha-D-glucosamine . It is also related to or classified as N,N'-diacetylchitobiose  .


The molecule <smiles>CN(C1CCS(=O)(=O)C1)C(=O)COC(=O)C2=C(N=CC=C2)NC3=CC=CC=C3F</smiles> <smiles>CN(C1CCS(=O)(=O)C1)C(=O)COC(=O)C2=C(N=CC=C2)NC3=CC=CC=C3F</smiles> is 2-(2-fluoroanilino)-3-pyridinecarboxylic acid [2-[(1,1-dioxo-3-thiolanyl)-methylamino]-2-oxoethyl] ester. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>CCCCCCC/C=C/C12O[C@@H]3C4C5C(O5)(C(C6(CC(=CC6C4(O1)C(C([C@@]3(O2)C(=C)C)OC(=O)/C=C/C7=CC=CC=C7)C)C)O)O)CO</smiles> is a diterpenoid isolated from the leaves of Daphne mucronata and exhibits anti-tumour and anti-metastatic activities. It has a role as a metabolite, an antineoplastic agent and an apoptosis inducer. It is a diterpenoid, an organic heterohexacyclic compound, an epoxide, a cinnamate ester, a triol and a bridged compound. It derives from a trans-cinnamic acid.


The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC</smiles> is a 1-acyl-2-dodecanoyl-sn-glycerol-3-phosphate in which the 1-acyl group is also dodecanoyl (lauroyl). It is a 1-acyl-2-dodecanoyl-sn-glycero-3-phosphate and a dodecanoate ester. It is a conjugate acid of a 1,2-dilauroyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>C(CCN)CC=O</smiles> is an omega-aminoaldehyde that is pentanal which is substituted at position 5 by an amino group. It is an intermediate in the biosynthesis of L-lysine derived alkaloids. It has a role as a plant metabolite. It is a conjugate base of a 5-ammoniopentanal.


The molecule <smiles>NCCCNCCCCNC(CCC(O)=O)=O</smiles> <smiles>NCCCNCCCCNC(CCC(O)=O)=O</smiles> is iUPAC name: 4-((4-((3-aminopropyl)amino)butyl)amino)-4-oxobutanoic acid; SMID (https://www.smid-db.org/): maspid#5. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1</smiles> <smiles>CC\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1</smiles> is tamoxifen. It has the role of antineoplastic agent . It has the role of EC 2.7.11.13 (protein kinase C) inhibitor . It has the role of angiogenesis inhibitor . It has the role of bone density conservation agent . It has the role of estrogen receptor modulator . It has the role of estrogen receptor antagonist . It has the role of estrogen antagonist . It has the role of EC 1.2.3.1 (aldehyde oxidase) inhibitor . It is also related to or classified as stilbenoid , tertiary amino compound .


The molecule <smiles>[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].Cl[Sr]Cl</smiles> <smiles>[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].Cl[Sr]Cl</smiles> is strontium dichloride hexahydrate. It is also related to or classified as hydrate , strontium salt .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)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)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)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)CO</smiles> is an amino tetrasaccharide consisting of alpha-D-mannose, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-glucosamine joined together in sequence by (1->3), (1->4) and (1->4) glycosidic linkages. Its functional parent is N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine . It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)C5=CC=C(C=C5)O)O)O)O)O</smiles> is a glycosyloxyflavone that is kaempferol attached to a beta-D-apiofuranosyl group at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via a glycosidic linkage. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase II. It has a role as a metabolite, a plant metabolite and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a dihydroxyflavone, a glycosyloxyflavone and an alpha-L-rhamnoside. It derives from a kaempferol.


The molecule <smiles>Cc1cn([C@H]2C[C@H](OP(O)(O)=O)[C@@H](CO)O2)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@H]2C[C@H](OP(O)(O)=O)[C@@H](CO)O2)c(=O)[nH]c1=O</smiles> is A pyrimidine 2'-deoxyribonucleoside 3'-monophosphate having thymine as the nucleobase. It is a conjugate acid of thymidine 3'-monophosphate(2-) . It is also related to or classified as thymidine phosphate , pyrimidine 2'-deoxyribonucleoside 3'-monophosphate .


The molecule <smiles>CC1=CC(=CC=C1)N=NC2=CC=C(C=C2)N(C)C</smiles> is a member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at position 3 by a methyl group, while the other is substituted at position 4 by a dimethylamino group. It is a potent liver carcinogen. It has a role as a carcinogenic agent. It is a member of azobenzenes and a tertiary amino compound.


The molecule <smiles>CC(C)[C@@]1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C</smiles> is a 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid that has R configuration. It is a conjugate acid of a (R)-imazapyr(1-). It is an enantiomer of a (S)-imazapyr.


The molecule <smiles>[C@@]12(CC[C@]3([C@](C[C@H](C([C@@H]3C)=O)O)([H])[C@@]1(CC[C@@]4([C@@]2(CC[C@@]5([C@]4(C[C@@](CC5)(C(O)=O)C)[H])C)C)C)C)C)[H]</smiles> <smiles>[C@@]12(CC[C@]3([C@](C[C@H](C([C@@H]3C)=O)O)([H])[C@@]1(CC[C@@]4([C@@]2(CC[C@@]5([C@]4(C[C@@](CC5)(C(O)=O)C)[H])C)C)C)C)C)[H]</smiles> is A pentacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium doianum. It has the role of plant metabolite . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid , cyclic terpene ketone .


The molecule <smiles>NCCCCNCCCNC(CCCC(O)=O)=O</smiles> <smiles>NCCCCNCCCNC(CCCC(O)=O)=O</smiles> is iUPAC name: 5-((3-((4-aminobutyl)amino)propyl)amino)-5-oxopentanoic acid; SMID (https://www.smid-db.org/): maspid#4. It is also related to or classified as organic molecular entity .


The molecule <smiles>S(Sc1ccncc1)c1ccncc1</smiles> <smiles>S(Sc1ccncc1)c1ccncc1</smiles> is an organic disulfide obtained by formal oxidative dimerisation of 4-thiopyridine.  It is also related to or classified as organic disulfide  . It is also related to or classified as pyridines .


The molecule <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@@H]1O)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@@H]1O)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose that is D-glucopyranose in which the hydroxy groups at positions 3 and 6 have each been converted into the corresponding beta-D-glucopyranosyl derivative. Its functional parent is laminarabiose . Its functional parent is gentiobiose . It is also related to or classified as glucotriose .


The molecule <smiles>C(C(CC(=O)O)O)C(=O)O</smiles> is a 3 hydroxy carboxylic acid that is glutaric acid which is substituted by a hydroxy group at position 3. It is a diagnostic marker for glutaric aciduria type I. It has a role as a human urinary metabolite and a human blood serum metabolite. It is a 3-hydroxy carboxylic acid and an alpha,omega-dicarboxylic acid. It derives from a glutaric acid.


The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N(C)C)O</smiles> is an anthracycline that is aklavinone having an alpha-L-rhodosaminyl residue attached at position 4 via a glycosidic linkage. It has a role as an antimicrobial agent, an antineoplastic agent and a metabolite. It is an anthracycline, an aminoglycoside, a deoxy hexoside, a monosaccharide derivative, a member of tetracenequinones, a methyl ester, a polyketide, a member of phenols and a tertiary alcohol. It derives from an aklavinone. It is a conjugate base of an aclacinomycin T(1+). It is a tautomer of an aclacinomycin T zwitterion.


The molecule <smiles>[H+].CCCCCCOC(=O)/N=C(\\C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)/N</smiles> is an organic cation that is the conjugate acid of dabigatran etexilate. It is a conjugate acid of a dabigatran etexilate.


The molecule <smiles>NCCCNCCCCNC(CCCC(O)=O)=O</smiles> <smiles>NCCCNCCCCNC(CCCC(O)=O)=O</smiles> is iUPAC name: 5-((4-((3-aminopropyl)amino)butyl)amino)-5-oxopentanoic acid; SMID (https://www.smid-db.org/): maspid#3. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC[NH+](CC)CC</smiles> <smiles>CC[NH+](CC)CC</smiles> is an organoammonium cation having three ethyl substituents on the nitrogen atom. It is also related to or classified as ammonium ion derivative .


The molecule <smiles>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)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>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)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A beta-D-Glcp-(1->3)-[beta-D-Glcp-(1->6)]-D-Glcp which has beta- configuration at the anomeric carbon of the non-terminal glucopyranose ring. It is also related to or classified as beta-D-Glcp-(1->3)-[beta-D-Glcp-(1->6)]-D-Glcp  .


The molecule <smiles>C12=C3C(=CC=C1C=CC4=C2C(=CC=C4)O)C=CC=C3</smiles> <smiles>C12=C3C(=CC=C1C=CC4=C2C(=CC=C4)O)C=CC=C3</smiles> is A hydroxybenzo[c]phenanthrene that is benzo[c]phenanthrene in which the hydrogen at position 1 has been replaced by a hydroxy group. A metabolite of benzo[c]phenanthrene. It has the role of xenobiotic metabolite . It is also related to or classified as hydroxybenzo[c]phenanthrene .


The molecule <smiles>O=C(NC1=CC=C(C=C1)CCN2CCC(N(C=3C=CC=CC3)C(=O)CC)CC2)CCS</smiles> <smiles>O=C(NC1=CC=C(C=C1)CCN2CCC(N(C=3C=CC=CC3)C(=O)CC)CC2)CCS</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-{4-[2-(4-anilinopiperidin-1-yl)ethyl]phenyl}-3-sulfanylpropanamide with propanoic acid. It is synthetic analogue of fentanyl that is used as a hapten in the development of a fentanyl vaccine. It has the role of hapten . 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 thiol  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as piperidines , tertiary amino compound .


The molecule <smiles>C(CCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)[O-])[NH3+])C[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an organic cation that is the conjugate acid of trypanothione, arising from deprotonation of the carboxy groups and protonation of the primary and secondary amino groups; major species at pH 7.3. It is a conjugate acid of a trypanothione.


The molecule <smiles>C1C[C@@H](CC(=O)C1)CC(=O)O</smiles> is an oxo monocarboxylic acid that is acetic acid in with one of the methyl hydrogens is replaced by a 3-oxocyclohexyl group (the S-enantiomer). It has a role as a bacterial xenobiotic metabolite. It is an oxo monocarboxylic acid and an alicyclic ketone.


The molecule <smiles>C1=CC=C(C=C1)COC2=CC=C(C=C2)OC(=O)CSC3=NNC(=C4C=CC=CC4=O)O3</smiles> <smiles>C1=CC=C(C=C1)COC2=CC=C(C=C2)OC(=O)CSC3=NNC(=C4C=CC=CC4=O)O3</smiles> is 2-[[2-(6-oxo-1-cyclohexa-2,4-dienylidene)-3H-1,3,4-oxadiazol-5-yl]thio]acetic acid (4-phenylmethoxyphenyl) ester. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>CC(NCCCCNCCCNC(CC(O)=O)=O)=O</smiles> <smiles>CC(NCCCCNCCCNC(CC(O)=O)=O)=O</smiles> is iUPAC name: 3-((3-((4-acetamidobutyl)amino)propyl)amino)-3-oxopropanoic acid; SMID (https://www.smid-db.org/): daspid#8. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=CC=C(C=C1)[C@H](C(=O)[O-])O</smiles> is a mandelate that is the conjugate base of (R)-mandelic acid. It is a conjugate base of a (R)-mandelic acid.


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)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[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)CO)[C@@H]3O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O)CO)CO)[C@@H]7O)CO[C@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@@H]%10O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)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[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)CO)[C@@H]3O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O)CO)CO)[C@@H]7O)CO[C@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@@H]%10O)CO</smiles> is A high mannose oligosaccharide consisting of three alpha-D-mannopyranose residues, a beta-D-mannopyranose residue, a 2-acetamido-beta-D-glucopyranosyl residue and a 2-acetamido-alpha-D-glucopyranosyl residues joined in sequence by (1->2), (1->2), (1->3), (1->4), and (1->4) glycosidic linkages, and in which the second mannosyl group from the chitobiose moiety is substituted at position 6 by a alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-alpha-D-mannopyranosyl group. It is also related to or classified as high-mannose oligosaccharide , amino decasaccharide .


The molecule <smiles>Clc1c(Cl)c(C#N)c(Cl)c(C#N)c1Cl</smiles> <smiles>Clc1c(Cl)c(C#N)c(Cl)c(C#N)c1Cl</smiles> is A dinitrile that is benzene-1,3-dicarbonitrile substituted by four chloro groups. A non-systemic fungicide first introduced in the 1960s, it is used to control a range of diseases in a wide variety of crops. It has the role of antifungal agrochemical . Its functional parent is isophthalonitrile . It is also related to or classified as tetrachlorobenzene  . It is also related to or classified as dinitrile  . It is also related to or classified as aromatic fungicide .


The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OCOC(=O)C(C)(C)C)C</smiles> is a penicillanic acid ester that is the pivaloyloxymethyl ester of ampicillin. It is a prodrug of ampicillin. It has a role as a prodrug. It is a penicillanic acid ester and a pivaloyloxymethyl ester. It derives from an ampicillin.


The molecule <smiles>CC(C)C[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21</smiles> is an N-acyl-L-amino acid that is the N-indole-3-acetyl derivative of L-leucine. It is a N-acyl-L-amino acid, a L-leucine derivative and a N-(indole-3-acetyl)leucine.


The molecule <smiles>CC(C)=CCc1c(O)cc2oc(cc(=O)c2c1O)-c1ccccc1</smiles> <smiles>CC(C)=CCc1c(O)cc2oc(cc(=O)c2c1O)-c1ccccc1</smiles> is A dihydroxyflavone that is  chrysin substituted by a prenyl group at position 6. Its functional parent is chrysin .  It is also related to or classified as 7-hydroxyflavonol  . It is also related to or classified as dihydroxyflavone .


The molecule <smiles>CC(NCCCNCCCCNC(CC(O)=O)=O)=O</smiles> <smiles>CC(NCCCNCCCCNC(CC(O)=O)=O)=O</smiles> is iUPAC name: 3-((4-((3-acetamidopropyl)amino)butyl)amino)-3-oxopropanoic acid; SMID (https://www.smid-db.org/): daspid#7. It is also related to or classified as organic molecular entity .


The molecule <smiles>S(O)(N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O[C@@H]1O)CO)(=O)=O</smiles> <smiles>S(O)(N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O[C@@H]1O)CO)(=O)=O</smiles> is an amino disaccharide consisting of beta-D-glucopyranuronic acid residue joined by a (1->4) glycosidic linkage to a 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl residue. It is also related to or classified as amino disaccharide , glucosiduronic acid , sulfamic acids .


The molecule <smiles>CC(=C)C1CCC(OC(=O)C1)(C)O</smiles> is a terpene lactone that is oxepan-2-one bearing an isopropenyl substituent at position 4 as well as hydroxy and methyl substituents at position 7. It is an epsilon-lactone, a monoterpenoid and a terpene lactone.


The molecule <smiles>CC(=O)OCCC1=CC=CC=C1</smiles> is the acetate ester of 2-phenylethanol. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It derives from a 2-phenylethanol.