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</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</smiles> is an alpha-D-Glcp-(1->3)-D-Galp in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is alpha-D-galactose . It is also related to or classified as alpha-D-Glcp-(1->3)-D-Galp  .


The molecule <smiles>C=1(C2=C(N=CN1)N(C)C=C2C=3C(=C4C(=CC3)N(CC4)C(CC5=CC=CC(=N5)C)=O)F)N</smiles> <smiles>C=1(C2=C(N=CN1)N(C)C=C2C=3C(=C4C(=CC3)N(CC4)C(CC5=CC=CC(=N5)C)=O)F)N</smiles> is A pyrrolopyrimidine that is 7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine which has been substituted at position 5 by a 4-fluoro-2,3-dihydro-1H-indol-5-yl group, the nitrogen of which has been acylated by a (6-methylpyridin-2-yl)acetyl group. An orally bioavailable PERK inhibitor. It has the role of PERK inhibitor . It has the role of EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor . It has the role of antineoplastic agent . It is also related to or classified as tertiary carboxamide  .   It is also related to or classified as organofluorine compound  . It is also related to or classified as indoles , methylpyridines , pyrrolopyrimidine , biaryl .


The molecule <smiles>[NH4+].[O-]C(=O)CS</smiles> <smiles>[NH4+].[O-]C(=O)CS</smiles> is an organic ammonium salt having thioglycolate(1-) as the counterion. Also known as perm salt, it has use in perming hair. It has the role of allergen . It has the role of reducing agent . It is also related to or classified as organic ammonium salt .


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-[[(3R,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>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC(=O)O</smiles> is a very long-chain omega-3 fatty acid that is triacontahexaenoic acid having six double bonds located at positions 12, 15, 18, 21, 24 and 27 (the 12Z,15Z,18Z,21Z,24Z,27Z-isomer). It is an omega-3 fatty acid and a triacontahexaenoic acid. It is a conjugate acid of a (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoate.


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C)C</smiles> is 1-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OCC)O</smiles> is a cinchona alkaloid consisting of 10,11-dihydrocinchonan bearing hydroxy and ethoxy substituents at positions 9 and 6' respectively. It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor. It is a cinchona alkaloid and an aromatic ether. It derives from a cinchonan.


The molecule <smiles>C1[C@H]2[C@@H]([C@H](O[C@@H]1C2)/C=C/[C@H](CCC(CC)O)O)C/C=C\CCCC(O)=O</smiles> <smiles>C1[C@H]2[C@@H]([C@H](O[C@@H]1C2)/C=C/[C@H](CCC(CC)O)O)C/C=C\CCCC(O)=O</smiles> is A member of the class of thromboxanes that is carbocyclic thromboxane A2 carrying an additional hydroxy substituent at position 18. Its functional parent is carbocyclic thromboxane A2 . It is a conjugate acid of 18-hydroxycarbocyclic thromboxane A2(1-) . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as diol  . It is also related to or classified as thromboxane  . It is also related to or classified as hydroxy monocarboxylic acid , bridged compound , cyclic ether .


The molecule <smiles>S(=O)(=O)(O)C1=C(O)C(O)=CC=C1C(=O)NCCCNCCCCNC(=O)C[C@@](O)(C(=O)O)CC(=O)NCCCNCCCNC(=O)C2=CC(O)=C(O)C=C2</smiles> <smiles>S(=O)(=O)(O)C1=C(O)C(O)=CC=C1C(=O)NCCCNCCCCNC(=O)C[C@@](O)(C(=O)O)CC(=O)NCCCNCCCNC(=O)C2=CC(O)=C(O)C=C2</smiles> is Petrobactin sulfonate. It is also related to or classified as organosulfur compound , sulfonic acid derivative .


The molecule <smiles>O1[C@@H](OC=2C=3C[C@@H](O)[C@@H](OC3C=C(O)C2)C4=CC(O)=C(O)C=C4)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O</smiles> <smiles>O1[C@@H](OC=2C=3C[C@@H](O)[C@@H](OC3C=C(O)C2)C4=CC(O)=C(O)C=C4)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O</smiles> is catechin 5-glucuronide. Its functional parent is (-)-catechin . It is also related to or classified as beta-D-glucosiduronic acid , hydroxyflavonoid .


The molecule <smiles>CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCCC(O)C2=CC(Cl)=CC=C12</smiles> <smiles>CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCCC(O)C2=CC(Cl)=CC=C12</smiles> is A member of the class of benzazepines that is 2,3,4,5-tetrahydro-1H-1-benzazepine substituted by 2-methyl-4-(2-methylbenzamido)benzoyl, hydroxy, and chloro groups at positions 1, 5, and 7, respectively. It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  .   It is also related to or classified as benzazepine  . It is also related to or classified as secondary alcohol  . It is also related to or classified as organochlorine compound  . It is also related to or classified as benzamides , toluenes .


The molecule <smiles>C[C@H]1[C@@H]2[C@H](N(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C[C@@H]([C@@H]([C@@H](CO[C@@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O)C</smiles> is a tetrahydromethanopterin having a methanylylidene joined to the nitrogens at the 5- and 10-positions. It is a conjugate acid of a 5,10-(methanylylidene)tetrahydromethanopterin(2-).


The molecule <smiles>O([C@H]1[C@@H](O)[C@@H](O[C@H]([C@@H]1O)C)OC[C@H]2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)[C@H](O)[C@@H](O)[C@H]2O)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO</smiles> <smiles>O([C@H]1[C@@H](O)[C@@H](O[C@H]([C@@H]1O)C)OC[C@H]2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)[C@H](O)[C@@H](O)[C@H]2O)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO</smiles> is Faralateroside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=C(C(=CC(=C1O)O)O)CC(=O)O</smiles> is a benzenetriol that is phenylacetic acid carrying three hydroxy substituents at positions 2, 4 and 5. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a benzenetriol and a member of phenylacetic acids. It is a conjugate acid of a 2,4,5-trihydroxyphenylacetate.


The molecule <smiles>CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)OC</smiles> <smiles>CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)OC</smiles> is 2-[(2S,4aR,12aR)-8-[[(2-fluorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C1CNC(=O)[C@@H]1C[C@@H](C=O)NC(=O)[C@H](CC2=CC(=CC=C2)F)NC(=O)C3=CC4=CC=CC=C4N3</smiles> is a secondary carboxamide resulting from the formal condensation of the carboxy group of 1H-indole-2-carboxylic acid with the primary amino group of 3-fluoro-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide. It is an inhibitor of SARS coronavirus main proteinase and inhibits SARS-CoV-2 replication in cell culture (EC50 = 0.72 muM). It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is a secondary carboxamide, a member of pyrrolidin-2-ones, an oligopeptide, an indolecarboxamide, an aldehyde and a member of monofluorobenzenes.


The molecule <smiles>NC(=N)NCCCCC(O)=O</smiles> <smiles>NC(=N)NCCCCC(O)=O</smiles> is delta-Guanidinovaleric acid. Its functional parent is delta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1[C@H]2[C@@H]([C@H](O[C@@H]1C2)/C=C/[C@H](CCCC(C)O)O)C/C=C\CCCC(=O)O</smiles> <smiles>C1[C@H]2[C@@H]([C@H](O[C@@H]1C2)/C=C/[C@H](CCCC(C)O)O)C/C=C\CCCC(=O)O</smiles> is A member of the class of thromboxanes that is carbocyclic thromboxane A2 carrying an additional hydroxy substituent at position 19. Its functional parent is carbocyclic thromboxane A2 . It is a conjugate acid of 19-hydroxycarbocyclic thromboxane A2(1-) . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as diol  . It is also related to or classified as thromboxane  . It is also related to or classified as hydroxy monocarboxylic acid , bridged compound , cyclic ether .


The molecule <smiles>[H]C(Cl)(Cl)Cl</smiles> <smiles>[H]C(Cl)(Cl)Cl</smiles> is A one-carbon compound that is methane in which three of the hydrogens are replaced by chlorines. It has the role of central nervous system drug . It has the role of inhalation anaesthetic . It has the role of non-polar solvent . It has the role of carcinogenic agent . It has the role of refrigerant . It is also related to or classified as chloromethanes , one-carbon compound .


The molecule <smiles>C/C(=C/N)/C(=O)OO</smiles> is the peracid of aminoacrylic acid where the acidic -OH group has been replaced by an -OOH group. It is a peroxy acid and a primary amino compound. It derives from a (Z)-3-amino-2-methylacrylic acid.


The molecule <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1c(cc(=O)[nH]c1=O)C(O)=O</smiles> <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1c(cc(=O)[nH]c1=O)C(O)=O</smiles> is A pyrimidine ribonucleoside 5'-monophosphate having 6-carboxyuracil as the nucleobase. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of orotidine 5'-phosphate(3-) . It is also related to or classified as pyrimidine ribonucleoside 5'-monophosphate .


The molecule <smiles>COCCOCCOCCOCCO[Si](C)(C)C</smiles> is a polyether that is tetraethylene glycol in which the terminal hydroxy hydrogens are replaced by methyl and trimethylsilyl groups. It is a silyl ether and a polyether. It derives from a tetraethylene glycol.


The molecule <smiles>C1[C@H]2[C@@H]([C@H](O[C@@H]1C2)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)O</smiles> <smiles>C1[C@H]2[C@@H]([C@H](O[C@@H]1C2)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)O</smiles> is A member of the class of thromboxanes that is thromboxane A2 in which the bridging oxygen has been replaced by a methylene group. It has the role of thromboxane A2 agonist . It has the role of vasoconstrictor agent . Its functional parent is thromboxane A2 . It is a conjugate acid of carbocyclic thromboxane A2(1-) . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as thromboxane  . It is also related to or classified as hydroxy monocarboxylic acid , bridged compound , cyclic ether .


The molecule <smiles>NC(=N)S\C=C/C(O)=O</smiles> <smiles>NC(=N)S\C=C/C(O)=O</smiles> is an imidothiocarbamic ester that is (2Z)-prop-2-enoic acid with a carbamimidoylsulfanyl group at position 3. It has the role of metabolite . It is also related to or classified as monocarboxylic acid , imidothiocarbamic ester .


The molecule <smiles>O=C1C(C(CC1)CC(O)=O)CCCCC</smiles> <smiles>O=C1C(C(CC1)CC(O)=O)CCCCC</smiles> is 9,10-Dihydrojasmonic acid. Its functional parent is jasmonic acid . It is also related to or classified as Jasmonate derivatives .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4CCOCC4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4CCOCC4</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-8-(4-oxanylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12C[C@@]1(C[C@H](O)[C@H]2CO)n1cc(C)c(=O)[nH]c1=O</smiles> <smiles>[H][C@@]12C[C@@]1(C[C@H](O)[C@H]2CO)n1cc(C)c(=O)[nH]c1=O</smiles> is A carbobicyclic compound that is bicyclo[3.1.0]hexane which is substituted at the 1-pro-S, 3-pro-S, and 4-pro-R positions by thymin-1-yl, hydroxy, and hydroxymethyl groups, respectively. Its functional parent is thymine . It is also related to or classified as primary alcohol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as carbobicyclic compound , C-glycosyl pyrimidine , pyrimidone .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC(=O)C=CC3C=C2)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC(=O)C=CC3C=C2)CO</smiles> is skimmin.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


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@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCC/C=C\\CCCCCCCCO)O</smiles> is an omega-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 18-hydroxyoleic acid. It is an omega-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an oleic acid. It is a conjugate acid of a 18-hydroxyoleoyl-CoA(4-).


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(2-fluorophenyl)-3-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4</smiles> is a member of the class of oxazolidinones that is 1,3-oxazolidine-2,4-dione in which the hydrogen attached to the nitrogen is substituted by a phenylamino group and the hydrogens at position 5 are substituted by methyl and 4-phenoxyphenyl groups. It is an aromatic ether, a carbohydrazide and an oxazolidinone.


The molecule <smiles>C1CC2=C(CC1)C(N(C2=O)C3=C(C=C(C(=C3)O[C@@H](C)C#C)Cl)F)=O</smiles> <smiles>C1CC2=C(CC1)C(N(C2=O)C3=C(C=C(C(=C3)O[C@@H](C)C#C)Cl)F)=O</smiles> is A 2-[5-(but-3-yn-2-yloxy)-4-chloro-2-fluorophenyl]-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione that has S configuration. It is also related to or classified as 2-[5-(but-3-yn-2-yloxy)-4-chloro-2-fluorophenyl]-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione  .


The molecule <smiles>COc1cc(CCCO)ccc1O</smiles> <smiles>COc1cc(CCCO)ccc1O</smiles> is A member of class of phenols that is 2-methoxyphenol substituted by a 3-hydroxypropyl group at position 4. 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 eugenol  .


The molecule <smiles>O=C(O)[C@@]1(O)[C@@]2(O[C@](CCCC(OC(=O)C)C(C/C=C/C3=CC=CC=C3)C)(O[C@@H]1C(=O)O)[C@@H]([C@H]2OC(=O)CCCCCCCCC)O)C(=O)O</smiles> <smiles>O=C(O)[C@@]1(O)[C@@]2(O[C@](CCCC(OC(=O)C)C(C/C=C/C3=CC=CC=C3)C)(O[C@@H]1C(=O)O)[C@@H]([C@H]2OC(=O)CCCCCCCCC)O)C(=O)O</smiles> is Zaragozic acid D2. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2</smiles> <smiles>[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2</smiles> is an indole alkaloid with alpha2-adrenoceptor antagonist activity. It is produced by Corynanthe johimbe and Rauwolfia serpentina. It has the role of dopamine receptor D2 antagonist . It has the role of alpha-adrenergic antagonist . It has the role of serotonergic antagonist . Its functional parent is yohimbic acid . It is also related to or classified as methyl 17-hydroxy-20xi-yohimban-16-carboxylate  .


The molecule <smiles>O(C1=CC(=CC(OC)=C1)C(=O)NCC(O)=O)C</smiles> <smiles>O(C1=CC(=CC(OC)=C1)C(=O)NCC(O)=O)C</smiles> is 2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid. Its functional parent is N-benzoylglycine . It is also related to or classified as N-acylglycine  .


The molecule <smiles>COC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)OC)O</smiles> is a monosaccharide derivative that is beta-D-glucose in which the hydroxy groups at C-3 and C-6 are methylated. It derives from a beta-D-glucose.


The molecule <smiles>[O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(=O)NCCN3C(=O)C=CC3=O)c2cc1C</smiles> <smiles>[O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(=O)NCCN3C(=O)C=CC3=O)c2cc1C</smiles> is ATTO 520-4. Its functional parent is ATTO 520-2 . It is also related to or classified as dicarboximide  .


The molecule <smiles>CCOC(=O)N1C=CN(C1=S)C</smiles> is a member of the class of imidazoles that is methimazole in which the nitrogen bearing a hydrogen is converted into its ethoxycarbonyl derivative. A prodrug for methimazol, carbimazole is used for the treatment of hyperthyroidism. It has a role as a prodrug and an antithyroid drug. It is a carbamate ester and a member of 1,3-dihydroimidazole-2-thiones.


The molecule <smiles>C1CC2=C(CC1)C(N(C2=O)C3=C(C=C(C(=C3)O[C@H](C)C#C)Cl)F)=O</smiles> <smiles>C1CC2=C(CC1)C(N(C2=O)C3=C(C=C(C(=C3)O[C@H](C)C#C)Cl)F)=O</smiles> is A 2-[5-(but-3-yn-2-yloxy)-4-chloro-2-fluorophenyl]-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione that has R configuration. It is also related to or classified as 2-[5-(but-3-yn-2-yloxy)-4-chloro-2-fluorophenyl]-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione  .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(3-fluorophenyl)-3-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[Si](c1ccccc1)(c1ccccc1)c1ccccc1</smiles> <smiles>O[Si](c1ccccc1)(c1ccccc1)c1ccccc1</smiles> is an organosilanol in which silicon is bonded to a single hydroxy function and to three phenyl groups. It is also related to or classified as organosilanol .


The molecule <smiles>CC(C)NC[C@H]1[C@H]([C@H](N1C(=O)NC(C)C)CO)C2=CC=C(C=C2)C3=CCCCC3</smiles> <smiles>CC(C)NC[C@H]1[C@H]([C@H](N1C(=O)NC(C)C)CO)C2=CC=C(C=C2)C3=CCCCC3</smiles> is (2S,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-2-(hydroxymethyl)-N-propan-2-yl-4-[(propan-2-ylamino)methyl]-1-azetidinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[Al+3]</smiles> <smiles>[Al+3]</smiles> is an aluminium cation that has a charge of +3. It is also related to or classified as monoatomic trication  . It is also related to or classified as monoatomic aluminium , aluminium cation .


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 (6R,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>C1=CC(=CC(=C1)OS(=O)(=O)O)CCC(=O)O</smiles> is a monocarboxylic acid that is propionic acid carrying a 3-sulfooxyphenyl substituent at C-3. It has a role as a metabolite. It is an aryl sulfate and a monocarboxylic acid. It derives from a propionic acid. It is a conjugate acid of a 3-(3-sulfooxyphenyl)propanoic acid anion and a 3-(3-sulfooxyphenyl)propanoate(2-).


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(=O)CCCCCC=CCC=CCC=CCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(=O)CCCCCC=CCC=CCC=CCC</smiles> is 3-oxo-(9Z,12Z,15Z)-octadecatrienoyl-CoA(4-). It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>CC/C=C/CC(CC)C=C</smiles> is an alkadiene that is 1,5-octadiene substituted by an ethyl group at position 3. It has a role as a metabolite.


The molecule <smiles>C1CC2=C(CC1)C(N(C2=O)C3=C(C=C(C(=C3)OC(C)C#C)Cl)F)=O</smiles> <smiles>C1CC2=C(CC1)C(N(C2=O)C3=C(C=C(C(=C3)OC(C)C#C)Cl)F)=O</smiles> is A dicarboximide that is 4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione in which the nitrogen has been substituted by a 5-(but-3-yn-2-yloxy)-4-chloro-2-fluorophenyl group. It is also related to or classified as pyrroline  . It is also related to or classified as dicarboximide  .  It is also related to or classified as terminal acetylenic compound  .  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as aromatic ether , monochlorobenzenes .


The molecule <smiles>[V+3]</smiles> <smiles>[V+3]</smiles> is vanadium(3+). It is also related to or classified as monoatomic trication  . It is also related to or classified as vanadium cation .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C)C</smiles> is N-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. 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=C(C=C3)C)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3R,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)=CCC/C(/C)=C/CCC([C@@]1([C@]2([C@H](CC[C@]2([C@@]3(CC[C@]13[H])C)[H])C)[H])[H])=C</smiles> <smiles>CC(C)=CCC/C(/C)=C/CCC([C@@]1([C@]2([C@H](CC[C@]2([C@@]3(CC[C@]13[H])C)[H])C)[H])[H])=C</smiles> is A sesterterpene that is produced by a multifunctional terpene synthase from Streptomyces xinghaiensis. It has the role of bacterial metabolite . It is also related to or classified as sesterterpene  . It is also related to or classified as organic tricyclic compound .


The molecule <smiles>C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4CCO[C@H]4O3)CC[C@@H]([C@]25CO5)OC(=O)C(C)C)COC(=O)C)OC(=O)C</smiles> is a diterpenoid isolated from the aerial parts of Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has a role as a plant metabolite and an antifeedant. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.


The molecule <smiles>C=C(C=O)[C@H]1C[C@@H]([C@@]2([C@H]1[C@H](OC2)O)O)OC(=O)/C=C\\C3=CC=C(C=C3)O</smiles> is an iridoid monoterpenoid that is hexahydro-1H-cyclopenta[c]furan substituted by hydroxy groups at positions 1 and 3a, a 3-oxopropen-2yl group at position 6 and a cis-4-coumaroyloxy moiety at position 4 (the 1S,3aS,4S,6S,6aS stereoisomer). Isolated from the leaves of Viburnum luzonicum, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an aldehyde, a cinnamate ester, a cyclic ether, an iridoid monoterpenoid, an organic heterobicyclic compound, a secondary alcohol, a tertiary alcohol and a member of phenols. It derives from a cis-4-coumaric acid.


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 (6R,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>C(\C=1N=CNC1)=C/C(=O)O</smiles> <smiles>C(\C=1N=CNC1)=C/C(=O)O</smiles> is A urocanic acid in which the double bond of the carboxyethene moiety has E configuration. It has the role of human metabolite . It is a conjugate acid of trans-urocanate . It is also related to or classified as urocanic acid  .


The molecule <smiles>CC(C1CC=C([C@]12CCC3(C4CCC(C4C23)C)C)C)C</smiles> <smiles>CC(C1CC=C([C@]12CCC3(C4CCC(C4C23)C)C)C)C</smiles> is A diterpene that is produced as a minor product by a diterpene synthase from Aspergillus luchuensis. It has the role of fungal metabolite . It is also related to or classified as diterpene  . It is also related to or classified as polycyclic olefin , tetracyclic diterpenoid .


The molecule <smiles>C1=NC(=C(N1C=O)N)C#N</smiles> is an aminoimidazole that is 5-amino-1H-imidazole which is substituted at positions 1 and 4 by formyl and cyano groups, respectively. It is a N-acylimidazole, an aminoimidazole, a nitrile and a primary amino compound.


The molecule <smiles>CC(C)C(=O)OCCC1=CC=CC=C1</smiles> is a carboxylic ester obtained by the formal condensation of 2-phenylethanol with isobutyric acid. It has a role as a metabolite. It derives from a 2-phenylethanol and an isobutyric acid.


The molecule <smiles>CCN1c2cc3Oc4cc5=[N+](CC)C(C)(C)C=C(C)c5cc4=C(c3cc2C(C)=CC1(C)C)c1ccc(cc1C(O)=O)C(O)=O</smiles> <smiles>CCN1c2cc3Oc4cc5=[N+](CC)C(C)(C)C=C(C)c5cc4=C(c3cc2C(C)=CC1(C)C)c1ccc(cc1C(O)=O)C(O)=O</smiles> is the meta-isomer of ATTO 590 cation. It has the role of fluorochrome . It is also related to or classified as organic cation , dicarboxylic acid , xanthene dye , organic heteropentacyclic compound .


The molecule <smiles>C(CCCCCCCC[C@H]([C@H]([C@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)[O-])NC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)O)O)O)CCCCC</smiles> <smiles>C(CCCCCCCC[C@H]([C@H]([C@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)[O-])NC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)O)O)O)CCCCC</smiles> is an inositol-1-phospho-N-(2-hydroxyhexacosanoyl)phytosphingoid(1-) in which the sphingoid base portion contains 18 carbons. It is also related to or classified as inositol-1-phospho-N-(2-hydroxyhexacosanoyl)phytosphingoid(1-)  .


The molecule <smiles>ClC1=C2OC(=O)C(NC(=O)C3=CC(OC)=C(O)C=C3)=C(C2=CC=C1OC4OC(C(OC)C(C4O)OC(=O)C=5NC(C)=CC5)(C)C)O</smiles> <smiles>ClC1=C2OC(=O)C(NC(=O)C3=CC(OC)=C(O)C=C3)=C(C2=CC=C1OC4OC(C(OC)C(C4O)OC(=O)C=5NC(C)=CC5)(C)C)O</smiles> is Vanillobiocin.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>[H]C(=C([H])c1c[nH]cn1)C([O-])=O</smiles> <smiles>[H]C(=C([H])c1c[nH]cn1)C([O-])=O</smiles> is an monocarboxylic acid anion that is the conjugate base of urocanic acid. It has the role of human metabolite . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C</smiles> is (5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-14-[[oxo-(propan-2-ylamino)methyl]amino]-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>ClC(CCCCCCC)C(O)CC#CC#CC(O)C=C</smiles> <smiles>ClC(CCCCCCC)C(O)CC#CC#CC(O)C=C</smiles> is 10-Chloro-1-heptadecene-4,6-diyne-3,9-diol. It is also related to or classified as alcohol  . It is also related to or classified as organochlorine compound  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O[C@H]8[C@H]([C@@H]([C@H](O[C@@H]8OC[C@@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)NC(=O)C)O[C@@H]1[C@H](OC([C@@H]([C@H]1O)NC(=O)C)O)CO)CO)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)CO)O)O)CO)CO)O)CO)CO)O)CO)CO)O)O</smiles> is a branched amino oligosaccharide that is an nonadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked linked (1->3) and (1->6) two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear octasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC(C)CCOC(=O)C(C)C</smiles> is a fatty acid ester obtained by the formal condensation of isoamylol with isobutyric acid. It has a role as a metabolite. It derives from an isoamylol and an isobutyric acid.


The molecule <smiles>COc1cc(Cc2c(N)nc(N)nc2Cl)cc(OC)c1OC</smiles> <smiles>COc1cc(Cc2c(N)nc(N)nc2Cl)cc(OC)c1OC</smiles> is an aminopyrimidine, the structure of which is that of trimethoprim (pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge) carrying a 6-chloro substituent. Its functional parent is trimethoprim . It is also related to or classified as organochlorine compound  . It is also related to or classified as aminopyrimidine .


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](C(C)O)NC(=O)[C@H](CCCCN)N</smiles> is an oligopeptide composed of L-lysine, L-threonine, L-tryptophan, glycine, L-asparagine, L-leucine, L-valine and L-valine joined in sequence by peptide linkages; synthetic variant K9V of the yellow fever specific peptide epitope K9F.


The molecule <smiles>O=C1NC(=C2N=C3OC=CC=C[C@@]43[C@@]5(N2[C@H]1CC6=CC=CC=C6)OC(C)(C)[C@H](O5)CO4)C(C)C</smiles> <smiles>O=C1NC(=C2N=C3OC=CC=C[C@@]43[C@@]5(N2[C@H]1CC6=CC=CC=C6)OC(C)(C)[C@H](O5)CO4)C(C)C</smiles> is Varioxepine A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C=1(C=C(C2=C(C1)[C@]3(C=CC[C@]3(C(C4=CN=CC=C4)N2)[H])[H])F)F</smiles> <smiles>C=1(C=C(C2=C(C1)[C@]3(C=CC[C@]3(C(C4=CN=CC=C4)N2)[H])[H])F)F</smiles> is A diastereoisomeric mixture comprising racemic cis- and racemic trans-goglioside A in a 10:1 ratio. It is a potent and rapidly reversible GBF1 (Golgi-specific brefeldin A-resistance guanine nucleotide exchange factor 1) inhibitor. The (3aS,4R,9bR) isomer is the most active (see Bioorg. Med. Chem. Lett., 2012, 22, 5177-5181). It has the role of cis-Golgi ArfGEF GBF inhibitor . It is also related to or classified as diastereoisomeric mixture .


The molecule <smiles>[Zr](Cl)(C1C=CC=C1)(C2C=CC=C2)Cl</smiles> <smiles>[Zr](Cl)(C1C=CC=C1)(C2C=CC=C2)Cl</smiles> is Zirconocene dichloride. It has the role of NMR chemical shift reference compound . It is also related to or classified as organochlorine compound  . It is also related to or classified as zirconium coordination entity .


The molecule <smiles>CC(C)[C@H]1CCC2=CC34[C@@H](C)CC[C@@]5([H])[C@@H](C)CCC5(C3C)[C@]4([H])C[C@@]21C</smiles> <smiles>CC(C)[C@H]1CCC2=CC34[C@@H](C)CC[C@@]5([H])[C@@H](C)CCC5(C3C)[C@]4([H])C[C@@]21C</smiles> is A sesterterpene that is produced by a sesterterpene synthase from Kitasatospora viridis. It has the role of bacterial metabolite .  It is also related to or classified as sesterterpene  . It is also related to or classified as carbopentacyclic compound , polycyclic olefin .


The molecule <smiles>CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@H](C(=O)C4)C)C)C</smiles> is a steroid ester and a 3-oxo-5alpha-steroid. It has a role as an antineoplastic agent. It derives from a metholone.


The molecule <smiles>CCN1CCCc2cc3c(Oc4cc5=[N+](CC)CCCc5cc4=C3c3cc(ccc3C(O)=O)C(O)=O)cc12</smiles> <smiles>CCN1CCCc2cc3c(Oc4cc5=[N+](CC)CCCc5cc4=C3c3cc(ccc3C(O)=O)C(O)=O)cc12</smiles> is the para-isomer of ATTO 565 cation. It has the role of fluorochrome . It is also related to or classified as organic cation , dicarboxylic acid , xanthene dye , organic heteropentacyclic compound .


The molecule <smiles>[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[N-]=O.[Na+].[Na+].[Fe+4]</smiles> is an organic sodium salt that is the disodium salt of nitroprusside. It has a role as a nitric oxide donor and a vasodilator agent. It contains a nitroprusside.


The molecule <smiles>[C@H]1([C@@H](CC2=CC3=C(OCO3)C=C2)COC1=O)CC4=CC(=C(OC)C(=C4)OC)OC</smiles> <smiles>[C@H]1([C@@H](CC2=CC3=C(OCO3)C=C2)COC1=O)CC4=CC(=C(OC)C(=C4)OC)OC</smiles> is A member of the class of butan-4-olides carrying 3,4,5-trimethoxybenzyl and (1,3-benzodioxol-5-yl)methyl substituents at positions 3 and 4 respectively. It has the role of plant metabolite .  It is also related to or classified as lignan  . It is also related to or classified as butan-4-olide , benzodioxoles , methoxybenzenes .


The molecule <smiles>S1C(=N[C@@H](C1)C(=O)O)C2=NC3=C(S2)C=C(C=C3)O</smiles> <smiles>S1C(=N[C@@H](C1)C(=O)O)C2=NC3=C(S2)C=C(C=C3)O</smiles> is A 1,3-thiazolemonocarboxylic acid consisting of 3,5-dihydrothiophene-4-carboxylic acid having a 6-hydroxybenzothiazol-2-yl group at the 2-position. It has the role of luciferin . It has the role of animal metabolite . It is a conjugate acid of ent-Photinus luciferin(1-) .   It is also related to or classified as imidothioate  . It is also related to or classified as benzothiazoles , 1,3-thiazolemonocarboxylic acid .


The molecule <smiles>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</smiles> is an acyl-CoA having acetyl as its S-acetyl component. It has a role as an effector, a coenzyme, an acyl donor and a fundamental metabolite. It derives from an acetic acid and a coenzyme A. It is a conjugate acid of an acetyl-CoA(4-).


The molecule <smiles>[O-]C(=O)CCC(=O)C(C([O-])=O)Cl</smiles> <smiles>[O-]C(=O)CCC(=O)C(C([O-])=O)Cl</smiles> is an oxo dicarboxylic acid dianion resulting from the deprotonation of the two carboxy groups of 2-chloro-3-oxoadipic acid. Major species at pH 7.3. It is also related to or classified as oxo dicarboxylic acid dianion .


The molecule <smiles>C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCNCC=CC3=CC=C(C=C3)Br</smiles> is a member of the class of isoquinolines that is the sulfonamide obtained by formal condensation of the sulfo group of isoquinoline-5-sulfonic acid with the primary amino group of N(1)-[3-(4-bromophenyl)prop-2-en-1-yl]ethane-1,2-diamine. It has a role as an EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor. It is a member of isoquinolines, a sulfonamide, a member of bromobenzenes, an olefinic compound and a secondary amino compound. It is a conjugate base of a N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide(2+).


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@H]4N=C(SC4)C5=NC6=C(S5)C=C(C=C6)O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@H]4N=C(SC4)C5=NC6=C(S5)C=C(C=C6)O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of L-firefly luciferin. Its functional parent is ent-Photinus luciferin . It is a conjugate acid of L-firefly luciferyl-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)C(=O)C)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)C(=O)C)C)OC)C</smiles> is N-[(5S,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=C7C8=CC(OC(C8C(C7=CC6C5C[C@@H]4CC3)O)(C)C)(C)C)C)(CC[C@@]29O[C@@H]1C(O9)(C)C)C</smiles> <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=C7C8=CC(OC(C8C(C7=CC6C5C[C@@H]4CC3)O)(C)C)(C)C)C)(CC[C@@]29O[C@@H]1C(O9)(C)C)C</smiles> is Shearinine E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>N1=C(C=CC=C1C=2NC(=NC2C3=CC=4OCOC4C=C3)C(C)(C)C)C</smiles> <smiles>N1=C(C=CC=C1C=2NC(=NC2C3=CC=4OCOC4C=C3)C(C)(C)C)C</smiles> is A member of the class of imidazoles carrying tert-butyl, 1,3-benzodioxol-5-yl and 6-methylpyridin-2-yl substituents at positions 2, 4 and 5 respectively. It has the role of TGFbeta receptor antagonist .   It is also related to or classified as benzodioxole  . It is also related to or classified as imidazoles , methylpyridines .


The molecule <smiles>Oc1ccc(O)c(Cl)c1</smiles> <smiles>Oc1ccc(O)c(Cl)c1</smiles> is A benzenediol that consists of hydroquinone bearing a single chloro substituent. It has the role of metabolite . It is also related to or classified as chlorohydroquinones , monochlorobenzenes .


The molecule <smiles>C(CCCCCCCCCCCC(=O)[O-])CCCCCCCCCCCO</smiles> is an omega-hydroxy fatty acid anion that is the conjugate base of omega-hydroxytetracosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a very long-chain fatty acid anion. It derives from a tetracosanoate. It is a conjugate acid of an omega-hydroxytetracosanoic acid.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCC(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 17-hydroxyheptadecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 17-hydroxymargaric acid. It is a conjugate acid of an oscr#30(1-).


The molecule <smiles>O=C(N)C(NC(=O)C=1C=2C(N(CCCCC(O)=O)C1)=CC=CC2)C(C)(C)C</smiles> <smiles>O=C(N)C(NC(=O)C=1C=2C(N(CCCCC(O)=O)C1)=CC=CC2)C(C)(C)C</smiles> is ADBICA N-pentanoic acid metabolite. It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>[C@]1(CC/C(/C)=C/COP(OP(=O)(O)O)(=O)O)([C@@H](C)CC[C@]2([C@@]1([H])CCC=C2C)C)C</smiles> <smiles>[C@]1(CC/C(/C)=C/COP(OP(=O)(O)O)(=O)O)([C@@H](C)CC[C@]2([C@@]1([H])CCC=C2C)C)C</smiles> is A diterpenyl phosphate that is the O-diphospho derivative of (+)-kolavenol. It is a conjugate acid of (+)-kolavenyl diphosphate(3-) . It is also related to or classified as octahydronaphthalenes , diterpenyl phosphate .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=NC=C3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=NC=C3</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C([C@H]1[C@@H](C(=O)NC1=O)C)[C@@H](NC(=O)C[C@H](NC(=O)/C=C/C=C/C)C2=CC=CC=C2)C(C)C</smiles> <smiles>O=C([C@H]1[C@@H](C(=O)NC1=O)C)[C@@H](NC(=O)C[C@H](NC(=O)/C=C/C=C/C)C2=CC=CC=C2)C(C)C</smiles> is moiramide B. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=C(C=CC(=C4)F)F</smiles> <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=C(C=CC(=C4)F)F</smiles> is (6S,7S,8R)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[C@H]4[C@H](N3C1=O)[C@@H](O)C=C[C@@H]4O)[C@@H]5[C@@H](O)C=C[C@@H]([C@H]5C2)O)C</smiles> <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[C@H]4[C@H](N3C1=O)[C@@H](O)C=C[C@@H]4O)[C@@H]5[C@@H](O)C=C[C@@H]([C@H]5C2)O)C</smiles> is Penicibrocazine C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1(C=C(C2=C(N1C)C=CC(=C2)[C@](C=3C=CC(=CC3)Cl)(C4=CN=CN4C)N)C=5C=C(C=CC5)Cl)=O</smiles> <smiles>C1(C=C(C2=C(N1C)C=CC(=C2)[C@](C=3C=CC(=CC3)Cl)(C4=CN=CN4C)N)C=5C=C(C=CC5)Cl)=O</smiles> is A quinolone that is 1-methylquinolin-2-one which carries a 3-chlorophenyl and an amino(4-chlorophenyl)(1-methyl-imidazol-5-yl)methyl groups at the 4 and 6 positions, respectively (the R-isomer). It has the role of antineoplastic agent . It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor . It has the role of apoptosis inducer . It is also related to or classified as quinolone , imidazoles , primary amino compound , monochlorobenzenes .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=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</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxotetracosanoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-oxotetracosanoyl-CoA.


The molecule <smiles>CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC</smiles> <smiles>CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC</smiles> is A trialkyl phosphate in which the alkyl group specified is 2-butoxyethyl. It has the role of environmental contaminant . It has the role of flame retardant . It is also related to or classified as trialkyl phosphate .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3</smiles> is N-[(4R,7S,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN1C2=C(C(=O)N(C1=O)C)NC=N2</smiles> is a dimethylxanthine having the two methyl groups located at positions 1 and 3. It is structurally similar to caffeine and is found in green and black tea. It has a role as a vasodilator agent, a bronchodilator agent, a muscle relaxant, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an anti-asthmatic drug, an anti-inflammatory agent, an immunomodulator, an adenosine receptor antagonist, a drug metabolite, a fungal metabolite and a human blood serum metabolite.


The molecule <smiles>O=C1C(C2=CC(OC)=C(O)C=C2)=CC([C@]1(C3=CC(OC)=C(O)C=C3)C)=O</smiles> <smiles>O=C1C(C2=CC(OC)=C(O)C=C2)=CC([C@]1(C3=CC(OC)=C(O)C=C3)C)=O</smiles> is Preubetaidone. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>[C@@]1(CC/C(/C)=C/COP(OP(=O)(O)O)(=O)O)([C@H](C)CC[C@@]2([C@]1([H])CCC=C2C)C)C</smiles> <smiles>[C@@]1(CC/C(/C)=C/COP(OP(=O)(O)O)(=O)O)([C@H](C)CC[C@@]2([C@]1([H])CCC=C2C)C)C</smiles> is A diterpenyl phosphate that is the O-diphospho derivative of (-)-kolavenol. It has the role of plant metabolite . It is a conjugate acid of (-)-kolavenyl diphosphate(3-) . It is also related to or classified as octahydronaphthalenes , diterpenyl phosphate .


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>S(OC1=C(OC)C=C(CC(=O)C(O)=O)C=C1)(O)(=O)=O</smiles> <smiles>S(OC1=C(OC)C=C(CC(=O)C(O)=O)C=C1)(O)(=O)=O</smiles> is 3-[3-methoxy-4-(sulfooxy)phenyl]-2-oxopropanoic acid. Its functional parent is pyruvic acid . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>OC(=O)c1ccccc1I</smiles> <smiles>OC(=O)c1ccccc1I</smiles> is an iodobenzoic acid with a single iodo substituent placed at the 2-position. It is a conjugate acid of 2-iodobenzoate .  It is also related to or classified as 2-halobenzoic acid  . It is also related to or classified as iodobenzoic acid .


The molecule <smiles>C1=CC=C2C(=C1)[C@]34CCN5CC6=CCO[C@H]([C@]([C@]6(C[C@@]35[H])[H])([C@@]4(N2)[H])[H])O</smiles> <smiles>C1=CC=C2C(=C1)[C@]34CCN5CC6=CCO[C@H]([C@]([C@]6(C[C@@]35[H])[H])([C@@]4(N2)[H])[H])O</smiles> is A monoterpenoid indole alkaloid with formula C19H22N2O2, isolated from several species of Strychnos. 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 tertiary amino compound , organic heterohexacyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>C[C@]12CC[C@@H](C[C@@H]1C(=C)C[C@H]([C@@H]2O)O)C(C)(CO)O</smiles> is an sesquiterpenoid that is decahydronaphthalene substituted by hydroxy groups at positions 1 and 2, a methyl group at position 8a, a methylidene group at position 4 and a 1,2-dihydroxypropan-2-yl at position 6 (the 1R,2R,4aR,6S,8aS stereoisomer). Isolated from Solanum lyratum, it exhibits cytotoxicity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a tetrol, a secondary alcohol, a carbobicyclic compound, a primary alcohol and a sesquiterpenoid.


The molecule <smiles>CC(=O)[C@@H](O)[C@H](O)CC(=O)C([O-])=O</smiles> <smiles>CC(=O)[C@@H](O)[C@H](O)CC(=O)C([O-])=O</smiles> is conjugate base of 3,7-dideoxy-D-threo-hepto-2,6-diuolosonic acid. It is also related to or classified as dioxo monocarboxylic acid anion .


The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)NCCS(=O)(=O)O)OO</smiles> is a fatty acid-taurine conjugate derived from N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)]-icosatetraenoic acid. It has a role as a mouse metabolite. It derives from a (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid. It is a conjugate acid of a N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]taurine(1-).


The molecule <smiles>N\C(=C/C=C/C([O-])=O)C([O-])=O</smiles> <smiles>N\C(=C/C=C/C([O-])=O)C([O-])=O</smiles> is dicarboxylate anion of 2-aminomuconic acid; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as 2-aminomuconate  .


The molecule <smiles>Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C(O)=O)c(O)c1</smiles> <smiles>Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C(O)=O)c(O)c1</smiles> is o-orsellinate depside. Its functional parent is o-orsellinic acid . It is a conjugate acid of o-orsellinate depsidate(1-) . It is also related to or classified as benzoate ester .


The molecule <smiles>O(C/C=C(\CC/C=C(/C)\CC/C=C(\CCC=C(C)C)/C)/C)P(OP(=O)([O-])[O-])(=O)[O-]</smiles> <smiles>O(C/C=C(\CC/C=C(/C)\CC/C=C(\CCC=C(C)C)/C)/C)P(OP(=O)([O-])[O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of nerylneryl diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>Oc1nc(O)c2[nH]c(O)nc2n1</smiles> <smiles>Oc1nc(O)c2[nH]c(O)nc2n1</smiles> is 7H-purine-2,6,8-triol. It is a conjugate acid of 2,6,8-trihydroxypurin-7-ide . It is also related to or classified as uric acid .


The molecule <smiles>Oc1nc2nc(O)[nH]c(O)c2n1</smiles> <smiles>Oc1nc2nc(O)[nH]c(O)c2n1</smiles> is 1H-purine-2,6,8-triol. It is a conjugate acid of 2,8-dihydroxy-1H-purin-6-olate . It is also related to or classified as uric acid .


The molecule <smiles>C1CCN2[C@H](CN(C1)C(=O)CN3CCOCC3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)Br</smiles> <smiles>C1CCN2[C@H](CN(C1)C(=O)CN3CCOCC3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)Br</smiles> is 1-[(8S,9R,10R)-9-(4-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-morpholinyl)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[C@]1([C@]2(N3[C@@](C[C@]1(/C(/C3)=C\C)[H])(C4=C(C2)C5=C(N4C)C=CC=C5)[H])[H])(C(OC)=O)CO</smiles> <smiles>[C@]1([C@]2(N3[C@@](C[C@]1(/C(/C3)=C\C)[H])(C4=C(C2)C5=C(N4C)C=CC=C5)[H])[H])(C(OC)=O)CO</smiles> is A monoterpenoid indole alkaloid with formula C22H26N2O3, isolated from several Tabernaemontana species. It is also related to or classified as primary alcohol  . It is also related to or classified as methyl ester  . It is also related to or classified as organic heteropentacyclic compound , tertiary amino compound , monoterpenoid indole alkaloid .


The molecule <smiles>COC1=C2C3=C(C(=O)OC3)C(=O)OC2=C(C(=C1)O)C(C=O)C(C=O)O</smiles> is a 1,4-dialdehyde compound having a hydroxy substituent at the 2-position and a 7-hydroxy-9-methoxy-3,4-dioxo-1,4-dihydro-3H-furo[3,4-c]chromen-6-yl group at the 3-position. It is a dialdehyde and a furochromene. It is a conjugate acid of an aflatoxin B1 dialdehyde(1-).


The molecule <smiles>C1CCN(CC1)CCC(C2CC3CC2C=C3)(C4=CC=CC=C4)O</smiles> is a member of the class of piperidines that is N-propylpiperidine in which the methyl hydrogens have been replaced by hydroxy, phenyl, and 5-norbornen-2-yl groups. A muscarinic antagonist affecting both the central and peripheral nervous systems, it is used in the treatment of all forms of Parkinson's disease. It has a role as a muscarinic antagonist, a parasympatholytic, an antiparkinson drug, an antidyskinesia agent and an antidote to sarin poisoning. It is a member of piperidines, a tertiary amino compound and a tertiary alcohol.


The molecule <smiles>NC(=O)NC(=O)C(O)=O</smiles> <smiles>NC(=O)NC(=O)C(O)=O</smiles> is A 2-oxo monocarboxylic acid that is amino(oxo)acetic acid substituted by a carbamoylamino group at the nitrogen atom. It has the role of Escherichia coli metabolite . It is a conjugate acid of oxalurate . It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as ureas .


The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C([C@@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](C)[C@@]4(CC[C@](O4)(C(C)(C)O)[H])[H])[H])[H])C</smiles> <smiles>C1[C@]2([C@](/C(=C/C=C/3\C([C@@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](C)[C@@]4(CC[C@](O4)(C(C)(C)O)[H])[H])[H])[H])C</smiles> is A hydroxycalciol that is a synthetic analogue of vitamin D3 which contains an oxolane ring and exhibits weak vitamin D receptor agonist activity. It has the role of vitamin D receptor agonist .  It is also related to or classified as hydroxycalciol  . It is also related to or classified as oxolanes , D3 vitamins .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=C(C=C4)F</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=C(C=C4)F</smiles> is LSM-41952. It is also related to or classified as benzenes , ring assembly , azetidines .


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(C)c3CCC([O-])=O</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(C)c3CCC([O-])=O</smiles> is the cyclic tetrapyrrole anion formed by loss of a proton from each of the four carboxy groups of coproporphyrinogen I. It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>[Cr-]</smiles> <smiles>[Cr-]</smiles> is chromide(1-). It is also related to or classified as monoatomic monoanion  . It is also related to or classified as chromium ion .


The molecule <smiles>CC[C@H]1C[C@]2(C[C@]3(C4=C(CCN(C2)[C@@]13[H])C=5C=C(C=CC5N4)OC)C(=O)OC)[H]</smiles> <smiles>CC[C@H]1C[C@]2(C[C@]3(C4=C(CCN(C2)[C@@]13[H])C=5C=C(C=CC5N4)OC)C(=O)OC)[H]</smiles> is A monoterpenoid indole alkaloid with formula C22H28N2O3, isolated from several plant species. It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of plant metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as organic heteropentacyclic compound , alkaloid ester , tertiary amino compound , monoterpenoid indole alkaloid .


The molecule <smiles>CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is the conjugate base of tetradecyl sulfonic acid, obtained by deprotonation of the O-sulfo group. It is a conjugate acid of a tetradecyl sulfonic acid.


The molecule <smiles>CC(CN(CC(C)O)[N+](=O)[O-])O</smiles> is a nitramine that is N,N-bis(2-hydroxypropyl)nitrosamine in which the nitroso group has undergone formal oxidation to the corresponding nitro group. A potent pancreatic carcinogen. It has a role as a carcinogenic agent. It is a diol, a secondary alcohol and a nitramine. It derives from a N,N-bis(2-hydroxypropyl)nitrosamine.


The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C2=C(O)C(C(O)=C(C2=O)C(=O)/C=C/C3=CC=C(O)C=C3)(O)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO</smiles> <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C2=C(O)C(C(O)=C(C2=O)C(=O)/C=C/C3=CC=C(O)C=C3)(O)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO</smiles> is A C-glycosyl compound that is 3,4,5-trihydroxycyclohexa-2,5-dien-1-one which is substituted by beta-D-glucosyl groups at positions 2 and 4, and by a p-hydroxycinnamoyl group at position 6. It is the main bioactive compound of a traditional Chinese medicine obtained from safflower (Carthamus tinctorius). It has the role of antioxidant . It has the role of antineoplastic agent . It has the role of radical scavenger . It has the role of platelet aggregation inhibitor . It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . It has the role of EC 3.2.1.48 (sucrose alpha-glucosidase) inhibitor . It has the role of plant metabolite .  It is also related to or classified as enol  . It is also related to or classified as phenols  . It is also related to or classified as enone  . It is also related to or classified as C-glycosyl compound .


The molecule <smiles>O=C1C2=C(O)C3=C(C(=O)[C@](O)(C)[C@H]([C@@H]3OC[C@@H]4OC([C@H](OC(=O)CCC=5C(=O)OC(C5C)=O)[C@@H](C4OC)O)C)OC)C=C2C(=O)C=6C1=C(O)C=CC6</smiles> <smiles>O=C1C2=C(O)C3=C(C(=O)[C@](O)(C)[C@H]([C@@H]3OC[C@@H]4OC([C@H](OC(=O)CCC=5C(=O)OC(C5C)=O)[C@@H](C4OC)O)C)OC)C=C2C(=O)C=6C1=C(O)C=CC6</smiles> is Aranciamycin anhydride. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 3-fluoro-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1O[C@H](O)[C@@]23O[C@@H]2[C@H]4OC([C@@]5([C@H]4[C@@](C3=C1)(CC[C@H]5O)C)C)=O</smiles> <smiles>O=C1O[C@H](O)[C@@]23O[C@@H]2[C@H]4OC([C@@]5([C@H]4[C@@](C3=C1)(CC[C@H]5O)C)C)=O</smiles> is Oidiolactone G. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H][C@]1(NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC</smiles> <smiles>[H][C@]1(NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC</smiles> is oxytocin in which the hydrogen on the phenolic hydroxy group is substituted by methyl, the amino group on the cysteine residue is substituted by hydrogen, and the sulfur of the cysteine residue is replaced by a methylene group. A synthetic carba-analogue of oxytocin, it is used to control bleeding after giving birth. Like oxytocin, it causes contraction of the uterus. It has the role of oxytocic . It is also related to or classified as heterodetic cyclic peptide .


The molecule <smiles>C12=CC=CC=C1N[C@@]34[C@@]25[C@@]6([C@](C[C@H]3C(=O)OC)(C=CCN6CC5)[C@@]4([H])C)[H]</smiles> <smiles>C12=CC=CC=C1N[C@@]34[C@@]25[C@@]6([C@](C[C@H]3C(=O)OC)(C=CCN6CC5)[C@@]4([H])C)[H]</smiles> is A monoterpenoid indole alkaloid with formula C21H24N2O2, isolated from several plant species. It has the role of plant metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as organic heteropentacyclic compound , tertiary amino compound , monoterpenoid indole alkaloid .


The molecule <smiles>COC1=C(C=CC(=C1)CC/C=C/C(=O)CCC2=CC=CC=C2)O</smiles> is an enone that is 4E-heptene-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 7 and a phenyl group at position 1. Isolated from Alpinia officinarum, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is an enone and a member of guaiacols.


The molecule <smiles>C(C=O)P(=O)(O)[O-]</smiles> is an organophosphonate oxoanion that is the conjugate base of phosphonoacetaldehyde, arising from deprotonation of one of the two phosphonate OH groups; major species at pH 7.3. It is a conjugate base of a phosphonoacetaldehyde.


The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C([C@@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](C)[C@@]4(CC[C@@](O4)(C(C)(C)O)[H])[H])[H])[H])C</smiles> <smiles>C1[C@]2([C@](/C(=C/C=C/3\C([C@@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](C)[C@@]4(CC[C@@](O4)(C(C)(C)O)[H])[H])[H])[H])C</smiles> is A hydroxycalciol that is a synthetic analogue of vitamin D3 which contains an oxolane ring and exhibits weak vitamin D receptor agonist activity. It has the role of vitamin D receptor agonist .  It is also related to or classified as hydroxycalciol  . It is also related to or classified as oxolanes , D3 vitamins .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2/C(/[C@](C(=CO2)C(=O)OC)([H])CC(=O)OCCC=3C=CC(=CC3)O)=C/C</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2/C(/[C@](C(=CO2)C(=O)OC)([H])CC(=O)OCCC=3C=CC(=CC3)O)=C/C</smiles> is A secoiridoid glycoside that is the methyl ester of 3,4-dihydro-2H-pyran-5-carboxylic acid which is substituted at positions 2, 3, and 4 by hydroxy, ethylidene, and carboxymethyl groups, respectively and in which the anomeric hydroxy group at position 2 has been converted into its beta-D-glucoside and the carboxylic acid moiety of the carboxymethyl substituent has been converted to the corresponding 4-hydroxyphenethyl ester (the 2S,3E,4S stereoisomer). An important phenolic compound present in olive cultivars. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as methyl ester  .  It is also related to or classified as phenols  .  It is also related to or classified as diester  . It is also related to or classified as pyrans , secoiridoid glycoside .


The molecule <smiles>CCN(CC)CC</smiles> <smiles>CCN(CC)CC</smiles> is A tertiary amine that is ammonia in which each hydrogen atom is substituted by an ethyl group. It is also related to or classified as tertiary amine  .


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CN5CCOCC5</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CN5CCOCC5</smiles> is (6S,7S,8R)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-4-[2-(4-morpholinyl)-1-oxoethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>OC[C@H]1[C@@]2(N(C=3C([C@@]42[C@H]5N(CC4)C\C(\[C@@]1(C5)[H])=C\C)=CC=CC3)C(=O)C)[H]</smiles> <smiles>OC[C@H]1[C@@]2(N(C=3C([C@@]42[C@H]5N(CC4)C\C(\[C@@]1(C5)[H])=C\C)=CC=CC3)C(=O)C)[H]</smiles> is A monoterpenoid indole alkaloid with formula C21H26N2O2. It is also related to or classified as primary alcohol  . It is also related to or classified as acetamide  . It is also related to or classified as organic heteropentacyclic compound , tertiary amino compound , monoterpenoid indole alkaloid .


The molecule <smiles>C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N</smiles> is an N-acyl-amino acid that is a form of the water-soluble vitamin B9. Its biologically active forms (tetrahydrofolate and others) are essential for nucleotide biosynthesis and homocysteine remethylation. It has a role as a B vitamin, a human metabolite, a nutrient and a mouse metabolite. It is a member of folic acids and a N-acyl-amino acid. It derives from a pteroic acid. It is a conjugate acid of a folate(2-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)O</smiles> is a C80 mycolic acid having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a hydroxy fatty acid and a mycolic acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate.


The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C([C@@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](C)[C@]4(CC[C@](O4)(C(C)(C)O)[H])[H])[H])[H])C</smiles> <smiles>C1[C@]2([C@](/C(=C/C=C/3\C([C@@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](C)[C@]4(CC[C@](O4)(C(C)(C)O)[H])[H])[H])[H])C</smiles> is A hydroxycalciol that is a synthetic analogue of vitamin D3 which contains an oxolane ring and exhibits weak vitamin D receptor agonist activity. It has the role of vitamin D receptor agonist .  It is also related to or classified as hydroxycalciol  . It is also related to or classified as oxolanes , D3 vitamins .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O</smiles> is A methyluridine having a single methyl substituent at the 5-position on the uracil ring. It has the role of antigen . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as methyluridine .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N([C@@H]2CO)C(=O)C)CN(C)C(=O)C3=CC=CC=N3</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N([C@@H]2CO)C(=O)C)CN(C)C(=O)C3=CC=CC=N3</smiles> is LSM-41951. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O1C2=C(C(O)=C3C(C(=O)C(OC)=C(C=4C(=O)C=5C(C(=O)C4OC)=CC=6OC(=CC(=O)C6C5O)C)C3=O)=C2)C(=O)C=C1C</smiles> <smiles>O1C2=C(C(O)=C3C(C(=O)C(OC)=C(C=4C(=O)C=5C(C(=O)C4OC)=CC=6OC(=CC(=O)C6C5O)C)C3=O)=C2)C(=O)C=C1C</smiles> is aurofusarin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O1[C@@H](OC2=C(OC)C=C3C(OC=C(C3=O)C4=CC=C(O)C=C4)=C2)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O</smiles> <smiles>O1[C@@H](OC2=C(OC)C=C3C(OC=C(C3=O)C4=CC=C(O)C=C4)=C2)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O</smiles> is Glycitein 7-O-glucuronide. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>CC[C@H]1CN(C)[C@]2(CC=3C4=CC=CC=C4NC3C(C[C@@]1([C@@H]2C(=O)OC)[H])=O)[H]</smiles> <smiles>CC[C@H]1CN(C)[C@]2(CC=3C4=CC=CC=C4NC3C(C[C@@]1([C@@H]2C(=O)OC)[H])=O)[H]</smiles> is A monoterpenoid indole alkaloid with formula C21H26N2O3, isolated from several species of Tabernaemontana. It has the role of plant metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as organic heterotetracyclic compound , alkaloid ester , tertiary amino compound , monoterpenoid indole alkaloid .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylserine 36:4 that is the conjugate base of 1-palmitoyl-2-arachidonoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic.


The molecule <smiles>ClCCOP(=O)(OCCCl)OCCCl</smiles> <smiles>ClCCOP(=O)(OCCCl)OCCCl</smiles> is A trialkyl phosphate that is the tris(2-chloroethyl) ester of phosphoric acid. It is also related to or classified as organochlorine compound  . It is also related to or classified as trialkyl phosphate .


The molecule <smiles>CC(C)CC/C=C(\\C)/C1=C(C=C(C=C1)CO)O</smiles> is a sesquiterpenoid that is phenol substituted by a hydroxymethyl group at position 5 and a (2E)-6-methylhept-2-en-2-yl group at position 2. An Aspergillus metabolite isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a sesquiterpenoid, a member of phenols and a member of benzyl alcohols.


The molecule <smiles>C\1([C@H](C[C@@H](C/C1=C/C=C/2\CCC[C@]3([C@]2(CC[C@@]3([C@]4(C)C[C@H](CO4)CC(O)(C)C)[H])[H])C)O)O)=C</smiles> <smiles>C\1([C@H](C[C@@H](C/C1=C/C=C/2\CCC[C@]3([C@]2(CC[C@@]3([C@]4(C)C[C@H](CO4)CC(O)(C)C)[H])[H])C)O)O)=C</smiles> is A hydroxycalciol that is calcitriol which has undergone formal oxidative coupling at positions 20 and 23 to the hydroxy group and methyl group, respectively, of methanol to afford the corresponding oxolane ring (the 20S,23R stereoisomer). It is less calcemic towards the vitamin D nuclear receptor than 1alpha,25-dihydroxyvitamin D3 in vivo. Its functional parent is calcitriol .  It is also related to or classified as hydroxycalciol  . It is also related to or classified as oxolanes .


The molecule <smiles>O1[C@@]2(OC(C)(C)[C@H]([C@H]2O)C)[C@H]([C@@H]3[C@@]4([C@@]1(C5=C(C(=C6C[C@@H](O)CCC6=C5)C)C=C4)CC3)C)C</smiles> <smiles>O1[C@@]2(OC(C)(C)[C@H]([C@H]2O)C)[C@H]([C@@H]3[C@@]4([C@@]1(C5=C(C(=C6C[C@@H](O)CCC6=C5)C)C=C4)CC3)C)C</smiles> is Blazeispirol X. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\C(=C\C)[C@@H]1CC(O)=O</smiles> <smiles>COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\C(=C\C)[C@@H]1CC(O)=O</smiles> is A secoiridoid glycoside that is [(2R,3E,4S)-3-ethylidene-2-hydroxy-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetic acid in which the anometric hydroxy group has been converted to the corresponding beta-D-glucoside. It has been isolated from several plant species including Olea europaea. It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as methyl ester  .    It is also related to or classified as enoate ester  . It is also related to or classified as pyrans , dicarboxylic acid monoester , secoiridoid glycoside , monosaccharide derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C)O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C)O</smiles> is A secondary fatty alcohol that is hexacosane substituted by a hydroxy group at position 2. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as hexacosanol .


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 (6S,7R,8S)-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[C@H]1[C@@]2(CN3CCC=4C5=CC=CC=C5NC4[C@]3(C[C@@]2(C(=CO1)C(=O)OC)[H])[H])[H]</smiles> <smiles>C[C@H]1[C@@]2(CN3CCC=4C5=CC=CC=C5NC4[C@]3(C[C@@]2(C(=CO1)C(=O)OC)[H])[H])[H]</smiles> is A monoterpenoid indole alkaloid with formula C21H24N2O3, isolated from Vinca sardoa and Uncaria rhynchophylla. It has the role of plant metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as organic heteropentacyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>COC(=O)C(CC1=CC2=C(C=C1)N=C(C=C2)C3=C(C=CC=C3Cl)Cl)N</smiles> is an alpha-amino acid ester that is methyl alaninate substituted by a 2-(2,6-dichlorophenyl)quinolin-6-yl group at position 3. It is a member of quinolines, an alpha-amino acid ester, a dichlorobenzene, a methyl ester, a primary amino compound and a non-proteinogenic amino acid derivative.


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)O)N</smiles> is a tetrapeptide composed of L-alanine, L-leucine, L-valine, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine, a L-valine and a L-serine.


The molecule <smiles>OC1=CC(OC(=O)C2=CC=CC=C2)=CC=C1</smiles> <smiles>OC1=CC(OC(=O)C2=CC=CC=C2)=CC=C1</smiles> is A benzoate ester resulting from the formal condensation of benzoic acid with resorcinol. It has the role of allergen . Its functional parent is resorcinol . It is also related to or classified as benzoate ester .


The molecule <smiles>C\1([C@H](C[C@@H](C/C1=C/C=C/2\CCC[C@]3([C@]2(CC[C@@]3([C@]4(C)C[C@@H](CO4)CC(O)(C)C)[H])[H])C)O)O)=C</smiles> <smiles>C\1([C@H](C[C@@H](C/C1=C/C=C/2\CCC[C@]3([C@]2(CC[C@@]3([C@]4(C)C[C@@H](CO4)CC(O)(C)C)[H])[H])C)O)O)=C</smiles> is A hydroxycalciol that is calcitriol which has undergone formal oxidative coupling at positions 20 and 23 to the hydroxy group and methyl group, respectively, of methanol to afford the corresponding oxolane ring (the 20S,23S stereoisomer). It is a superagonist of the vitamin D nuclear receptor in vitro, but is as calcemic in vivo as the natural ligand. It has the role of agonist . Its functional parent is calcitriol .  It is also related to or classified as hydroxycalciol  . It is also related to or classified as oxolanes .


The molecule <smiles>[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(OC(=O)N(CCCl)CCCl)ccc21</smiles> <smiles>[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(OC(=O)N(CCCl)CCCl)ccc21</smiles> is A carbamate ester obtained by the formal condensation of the hydroxy group of 17beta-estradiol with the carboxy group of bis(2-chloroethyl)carbamic acid. It has the role of alkylating agent . It has the role of antineoplastic agent . It has the role of radiation protective agent . Its functional parent is 17beta-estradiol .  It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as organochlorine compound  . It is also related to or classified as carbamate ester .


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H](C(C[C@H]1CC(=O)C)=O)O)C)C)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H](C(C[C@H]1CC(=O)C)=O)O)C)C)CC(C)C</smiles> is Aspochalasin O. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CCC(F)(F)F)C)OC)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CCC(F)(F)F)C)OC)C</smiles> is 1-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1C([C@H](O)C(OC(=O)C)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)C</smiles> <smiles>O1C([C@H](O)C(OC(=O)C)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)C</smiles> is Quercetin 3-(3'',6''-diacetylgalactoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCC(=O)N1[C@H]([C@H]([C@@H]1CO)C2=CC=CC=C2)CN(C)C(=O)CN3CCOCC3</smiles> <smiles>CCC(=O)N1[C@H]([C@H]([C@@H]1CO)C2=CC=CC=C2)CN(C)C(=O)CN3CCOCC3</smiles> is N-[[(2R,3R,4R)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-methyl-2-(4-morpholinyl)acetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1</smiles> <smiles>[H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1</smiles> is A cardanolide glycoside that is the 20,22-dihydro derivative of digitoxin. It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 14beta-hydroxy steroid , cardanolide glycoside .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@H]3[C@H]([C@@H]([C@H](OC3O)CO)O)O)NC(=O)C)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranosyl, 2-acetamido-beta-D-glucosyl and D-mannopyranosyl residues linked in sequence by (1->3) and (1->2) glycosidic linkeages. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->3)-beta-D-GlcpNAc.


The molecule <smiles>CCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are both myristoleoyl groups. It has a role as a mouse metabolite. It derives from a myristoleic acid.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCCCCCCCC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCCCCCCCC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxytetradecanoic acid. It is a conjugate acid of 2-hydroxytetradecanoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as hydroxy fatty acyl-CoA .


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(O)CCCCCC=CCC=CCC=CCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(O)CCCCCC=CCC=CCC=CCC</smiles> is (3S,9Z,12Z,15Z)-3-hydroxyoctadecatrienoyl-CoA(4-). It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA(4-)  . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C</smiles> is (4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-14-(2,2,2-trifluoroethylsulfonylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>S(OC/C(=C/C)/C(O)=O)(O)(=O)=O</smiles> <smiles>S(OC/C(=C/C)/C(O)=O)(O)(=O)=O</smiles> is (2Z)-2-[(sulfooxy)methyl]but-2-enoic acid. It is also related to or classified as alkyl sulfate , fatty acid derivative .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCC/C=C/C(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#31, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#31.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3=CC=NC=C3)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3=CC=NC=C3)C)OC)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CC[C@@H]2[C@H](C[C@H]([C@]3(C2=C1C(=O)[C@@]3(C)O)O)C=C(C)C)C</smiles> is a cyclic terpene ketone that is 2a,3,4,5,5a,6,7,8-octahydroacenaphthylen-1(2H)-one substituted by hydroxy groups at positions 2 and 2a, methyl groups at positions 2, 5 and 8 and a 2-methylprop-1-en-1-yl group at position 3. It is isolated from the the West Indian gorgonian octocoral Pseudopterogorgia elisabethae and exhibits antitubercular and antimalarial activity. It has a role as a metabolite and an antimalarial. It is a cyclic terpene ketone, a carbotricyclic compound, a diol, a tertiary alcohol, an enone and a tertiary alpha-hydroxy ketone.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCCCCCC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCCCCCC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxydodecanoic acid. Its functional parent is 2-hydroxydodecanoic acid . It is a conjugate acid of 2-hydroxydodecanoyl-CoA(4-) . It is also related to or classified as hydroxy fatty acyl-CoA , medium-chain fatty acyl-CoA .


The molecule <smiles>O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@@H]4[C@@]5([C@H](C([C@@H](O)CC5)(C)C)CC[C@]4(O3)C)C</smiles> <smiles>O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@@H]4[C@@]5([C@H](C([C@@H](O)CC5)(C)C)CC[C@]4(O3)C)C</smiles> is Arisugacin F. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC1=CC=CC(=C1)N1CC(CO)OC1=O</smiles> <smiles>CC1=CC=CC(=C1)N1CC(CO)OC1=O</smiles> is A member of the class of oxazolidinones that is 5-(hydroxymethyl)-1,3-oxazolidin-2-one substituted by a 3-methylphenyl group at position 3. It is also related to or classified as primary alcohol  . It is also related to or classified as toluenes , oxazolidinone .


The molecule <smiles>C1(C([O-])=O)=CC[C@@](C=2CC(CCC2)(C)C)(CC1)[H]</smiles> <smiles>C1(C([O-])=O)=CC[C@@](C=2CC(CCC2)(C)C)(CC1)[H]</smiles> is A monocarboxylic acid anion resulting forom the deprotonation of the carboxy group of zealexin A1. The major speciess at pH 7.3. It has the role of phytoalexin . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)O</smiles> is a dipeptide composed of L-tyrosine and L-arginine joined by a peptide linkage. It is a conjugate base of a L-tyrosiniumyl-L-arginine(1+).


The molecule <smiles>Cl[Sn](c1ccccc1)(c1ccccc1)c1ccccc1</smiles> <smiles>Cl[Sn](c1ccccc1)(c1ccccc1)c1ccccc1</smiles> is an organotin compound that is triphenylstannane in which the hydrogen attached to tin is replaced by a chloro group.  A fungicide used to control blights on potatoes, leaf spot diseases on sugar beet and anthracnose on beans. It has the role of immunosuppressive agent . It has the role of antifungal agrochemical . Its functional parent is triphenylstannane . It is also related to or classified as chlorine molecular entity , organotin compound .


The molecule <smiles>C1=CC(=C(C=C1[C@@H]2[C@H](CC3=C(C=C(C=C3O2)O)O)OS(O)(=O)=O)O)O</smiles> <smiles>C1=CC(=C(C=C1[C@@H]2[C@H](CC3=C(C=C(C=C3O2)O)O)OS(O)(=O)=O)O)O</smiles> is catechin 3-sulfate. Its functional parent is catechin . It is also related to or classified as hydroxyflavan .


The molecule <smiles>C[C@@](CCO)(CC(=O)[O-])OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of (R)-3-phosphomevalonic acid; major species at pH 7.3. It is an organophosphate oxoanion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a (R)-3-phosphomevalonic acid.


The molecule <smiles>OC(=O)C(=O)Cc1ccc(O)c(O)c1</smiles> <smiles>OC(=O)C(=O)Cc1ccc(O)c(O)c1</smiles> is A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3,4-dihydroxyphenyl group. It has the role of metabolite . Its functional parent is pyruvic acid . It is a conjugate acid of 3,4-dihydroxyphenylpyruvate . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCCCCCCCCCCCCCC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCCCCCCCCCCCCCC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyicosanoic acid. Its functional parent is 2-hydroxyarachidic acid . It is a conjugate acid of 2-hydroxyicosanoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as hydroxy fatty acyl-CoA .


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)[C@@]2(C)CO</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)[C@@]2(C)CO</smiles> is A pentacyclic triterpenoid that is ursane substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3 and 23 (the 2alpha,3beta stereoisomer). It is isolated from Symplocos lancifolia and Vateria indica and exhibits anti-angiogenic activity. It has the role of metabolite . It has the role of angiogenesis modulating agent . It is also related to or classified as monocarboxylic acid , pentacyclic triterpenoid , triol .


The molecule <smiles>CN(C)CCOC(c1ccccc1)c1ccccc1C</smiles> <smiles>CN(C)CCOC(c1ccccc1)c1ccccc1C</smiles> is A tertiary amino compound which is the phenyl-o-tolylmethyl ether of 2-(dimethylamino)ethanol. It has the role of H1-receptor antagonist . It has the role of antiparkinson drug . It has the role of muscarinic antagonist . It has the role of parasympatholytic . It has the role of muscle relaxant . It has the role of NMDA receptor antagonist . It has the role of antidyskinesia agent . It is also related to or classified as ether  . It is also related to or classified as tertiary amino compound .


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)C(F)(F)F)[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)C(F)(F)F)[C@H](C)CO</smiles> is N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]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>C1(C=O)=CC[C@@](C=2CC(CCC2)(C)C)(CC1)[H]</smiles> <smiles>C1(C=O)=CC[C@@](C=2CC(CCC2)(C)C)(CC1)[H]</smiles> is A sesquiterpenoid that is (S)-beta-macrocarpen-15-ol in which the hydroxy group has been oxidised to an aldehyde group. The second step in the biosynthesis of the sesquiterpene phytoalexin zealexin A1 from (S)-beta-macrocarpene in maize. Its functional parent is (S)-beta-macrocarpen-15-ol . It is also related to or classified as aldehyde  . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CCCCC/C=C\\C[C@H]([C@@H](C/C=C\\C/C=C\\CCCC(=O)O)O)O</smiles> is a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid in which the two stereocentres at positions 11 and 12 both have R-configuration. It derives from an arachidonic acid. It is a conjugate acid of a (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoate. It is an enantiomer of a (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoic acid.


The molecule <smiles>[O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(=O)ON3C(=O)CCC3=O)c2cc1C</smiles> <smiles>[O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(=O)ON3C(=O)CCC3=O)c2cc1C</smiles> is ATTO 520-3. Its functional parent is ATTO 520-2 . It is also related to or classified as pyrrolidinone .


The molecule <smiles>CCCCC\C=C/C[C@H](O)[C@H](O)\C=C\C(O)C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C[C@H](O)[C@H](O)\C=C\C(O)C\C=C/CCCC(O)=O</smiles> is A trioxilin having (5Z,9E,14Z) double bond configuration; and 8-, (11R)- and (12S)-hydroxy substituents. Its functional parent is (5Z,9E,14Z)-icosa-5,9,14-trienoic acid . It is a conjugate acid of trioxilin A3(1-) . It is also related to or classified as trioxilin .


The molecule <smiles>C([C@@H](C(=O)O)N)OC(=O)C=[N+]=[N-]</smiles> is a carboxylic ester resulting from the formal condensation of the carboxy group of diazoacetic acid with the alcoholic hydroxy group of L-serine. An antibiotic produced by a Streptomyces species. It has a role as an antimicrobial agent, an antineoplastic agent, an antifungal agent, an antimetabolite, an immunosuppressive agent, a metabolite and a glutamine antagonist. It is a diazo compound, a carboxylic ester, a L-serine derivative and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>[H]O[Mn]([O-])(=O)O[H]</smiles> <smiles>[H]O[Mn]([O-])(=O)O[H]</smiles> is A manganese oxoanion that consists of hypomanganic acid where one of the three OH groups has been deprotonated. It is a conjugate acid of hydroxidotrioxidomanganate(2-) . It is also related to or classified as manganese oxoanion , monovalent inorganic anion .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCCCCCCCCCCC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCCCCCCCCCCC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyheptadecanoic acid. Its functional parent is 2-hydroxyheptadecanoic acid . It is a conjugate acid of 2-hydroxyheptadecanoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as hydroxy fatty acyl-CoA .


The molecule <smiles>CCN1CCCc2cc3c(Oc4cc5=[N+](CC)CCCc5cc4=C3c3ccc(cc3C(O)=O)C(O)=O)cc12</smiles> <smiles>CCN1CCCc2cc3c(Oc4cc5=[N+](CC)CCCc5cc4=C3c3ccc(cc3C(O)=O)C(O)=O)cc12</smiles> is the meta-isomer of ATTO 565 cation. It has the role of fluorochrome . It is also related to or classified as dicarboxylic acid , xanthene dye , organic heteropentacyclic compound .


The molecule <smiles>ONC(=O)c1ccccc1O</smiles> <smiles>ONC(=O)c1ccccc1O</smiles> is A hydroxamic acid that is N-hydroxybenzamide carrying a phenolic hydroxy group at position 2. It has the role of antibacterial drug . It has the role of trypanocidal drug . It has the role of EC 3.5.1.5 (urease) inhibitor . It has the role of EC 1.11.2.2 (myeloperoxidase) inhibitor .  It is also related to or classified as phenols  . It is also related to or classified as hydroxamic acid .


The molecule <smiles>[NH3+][C@@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCCO)[C@@H](O)CCCC([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCCO)[C@@H](O)CCCC([O-])=O)C([O-])=O</smiles> is conjugate base of 20-hydroxy-leukotriene E4. It has the role of human metabolite . It is also related to or classified as dicarboxylic acid anion .


The molecule <smiles>C1(CO)=CC[C@@](C=2CC(CCC2)(C)C)(CC1)[H]</smiles> <smiles>C1(CO)=CC[C@@](C=2CC(CCC2)(C)C)(CC1)[H]</smiles> is A sesquiterpenoid that is (S)-beta-macrocarpene in which a hydrogen of the methyl group that is attached to a double bond has been replaced by a hydroxy group. The first step in the biosynthesis of the sesquiterpene phytoalexin zealexin A1 from (S)-beta-macrocarpene in maize. Its functional parent is (S)-beta-macrocarpene . It is also related to or classified as primary allylic alcohol  . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CCCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C</smiles> is the (S)-(-)-enantiomer of bupivacaine. It has a role as a local anaesthetic, an adrenergic antagonist, an amphiphile, an EC 3.1.1.8 (cholinesterase) inhibitor and an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor. It is a conjugate base of a levobupivacaine(1+). It is an enantiomer of a dextrobupivacaine.


The molecule <smiles>CCC(C)c1ccccc1</smiles> <smiles>CCC(C)c1ccccc1</smiles> is an alkylbenzene that is benzene substituted by a butan-2-yl group. It is also related to or classified as alkylbenzene  .


The molecule <smiles>CC1=C(C(=CC=C1)/C=C/C(=O)C(=O)O)O</smiles> is an 2-oxo monocarboxylic acid consisting of pyruvic acid having a 2-hydroxy-3-methylbenzylidene group at the 3-position. It derives from a pyruvic acid.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=NC=C4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=NC=C4</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1C(C(=O)N)=CN(CCO)C(=C1)CC2=CC=CC=C2</smiles> <smiles>O=C1C(C(=O)N)=CN(CCO)C(=C1)CC2=CC=CC=C2</smiles> is Pestalamide C. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>C[C@@H]1C(=O)[C@@H]([C@H]([C@@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O</smiles> is a UDP-amino sugar compound having 2-acetamido-2,6-dideoxy-beta-D-xylo-hexopyranosyl-4-ulose as the sugar residue. It is an UDP-amino sugar and a secondary alpha-hydroxy ketone. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose(2-).


The molecule <smiles>CC(C1CCC([C@]12CCC3(C4CCC(C4C23)C)C)=C)C</smiles> <smiles>CC(C1CCC([C@]12CCC3(C4CCC(C4C23)C)C)=C)C</smiles> is A diterpene that is produced by a diterpene synthase from Aspergillus luchuensis. It has the role of fungal metabolite .  It is also related to or classified as diterpene  . It is also related to or classified as organic tetracyclic compound , polycyclic olefin .


The molecule <smiles>C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])N</smiles> is a dicarboxylic acid dianion which results from the removal of a proton from each of the carboxylic acid groups of N-(4-aminobenzoyl)-L-glutamic acid. It is a conjugate base of a N-(4-aminobenzoyl)-L-glutamic acid.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(5S,6R,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCC(=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</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 3-oxooctadecanoyl-CoA; major species at pH 7.3. It is an 11,12-saturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxooctadecanoyl-CoA.


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(O)CCC=CCC=CCC=CCCCCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(O)CCC=CCC=CCC=CCCCCC</smiles> is (3S,6Z,9Z,12Z)-3-hydroxyoctadecatrienoyl-CoA(4-). It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA(4-)  . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>OC(=O)C1=CC=C(N1)C(=O)NC1=C(O)C2=CC=C(O)C=C2OC1=O</smiles> <smiles>OC(=O)C1=CC=C(N1)C(=O)NC1=C(O)C2=CC=C(O)C=C2OC1=O</smiles> is an aminocoumarin resulting from the formal condensation of one of the carboxy groups of pyrrole-2,5-dicarboxylic acid with the amino group of 3-amino-4,7-dihydroxycoumarin. It is a natural product isolated from Catenulispora acidiphila that doesn't exhibit an antimicrobial activity contrary to most aminocoumarins. It has the role of bacterial metabolite . Its functional parent is 3-amino-4,7-dihydroxycoumarin . Its functional parent is pyrrole-2,5-dicarboxylic acid . It is also related to or classified as diol  . It is also related to or classified as pyrrolecarboxylic acid , dicarboxylic acid monoamide , hydroxycoumarin , pyrrolecarboxamide , aminocoumarin , monocarboxylic acid .


The molecule <smiles>C1C2(CN1C(=O)C3=CC(=CC=C3)F)[C@@H]([C@H](N2CC4=CC=CC=N4)CO)C5=CC=CC=C5</smiles> <smiles>C1C2(CN1C(=O)C3=CC(=CC=C3)F)[C@@H]([C@H](N2CC4=CC=CC=N4)CO)C5=CC=CC=C5</smiles> is (3-fluorophenyl)-[(2S,3R)-2-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H](CC1=NC2=C(C=NN2C2=CC=CC=C2Cl)C(=O)N1)C(F)(F)F</smiles> <smiles>C[C@H](CC1=NC2=C(C=NN2C2=CC=CC=C2Cl)C(=O)N1)C(F)(F)F</smiles> is A member of the class of pyrazolopyrimidines that is 4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidine substituted by 2-chlorophenyl, oxo, and (2R)-3,3,3-trifluoro-2-methylpropyl groups at positions 1, 4 and 6, respectively. It is a potent and selective inhibitor of phosphodiesterase 9 (PDE9), currently in pre-clinical development for the treatment of Alzheimer's disease. It has the role of EC 3.1.4.* (phosphoric diester hydrolase) inhibitor . It has the role of neuroprotective agent . It has the role of nootropic agent . It has the role of apoptosis inducer . It is also related to or classified as organofluorine compound  . It is also related to or classified as pyrazolopyrimidine , monochlorobenzenes .


The molecule <smiles>CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl</smiles> is 1,3-Dimethylxanthine in which the hydrogen at position 8 is substituted by chlorine. It has a role as a central nervous system stimulant. It is a member of purines and an organochlorine compound. It is a conjugate acid of an 8-chlorotheophylline(1-).


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CCCCCCC=CCC=CCC=CCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CCCCCCC=CCC=CCC=CCC</smiles> is (2E,9Z,12Z,15Z)-octadecatetraenoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain 2,3-trans-enoyl CoA(4-)  .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)CN(C)C)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)CN(C)C)C)OC)C</smiles> is N-[(5R,6S,9R)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=CCC1=C(C=CC2=C1OC[C@@]3([C@H]2OC4=C3C=CC(=C4)O)O)O)C</smiles> is a member of the class of pterocarpans that is (6aS,11aS)-3,6a,9-trihydroxypterocarpan in which the hydrogen atom at position 4 is substituted by a 3-methylbut-2-en-1-yl group. It is a member of pterocarpans, a member of phenols and a tertiary alcohol. It derives from a 3,6,9-trihydroxypterocarpan.


The molecule <smiles>CCN1c2cc3Oc4cc5=[N+](CC)C(C)(C)C=Cc5cc4=C(c3cc2C(C)=CC1(C)C)c1cc(ccc1C(O)=O)C(O)=O</smiles> <smiles>CCN1c2cc3Oc4cc5=[N+](CC)C(C)(C)C=Cc5cc4=C(c3cc2C(C)=CC1(C)C)c1cc(ccc1C(O)=O)C(O)=O</smiles> is the para-isomer of ATTO 590 cation. It has the role of fluorochrome . It is also related to or classified as organic cation , dicarboxylic acid , xanthene dye , organic heteropentacyclic compound .


The molecule <smiles>C1(CN(C1)C(C=2OC(=NN2)C3=CC=C(C=C3)OC)=O)OC4=CC=C(C=C4)CN5CC(C5)(CO)CO</smiles> <smiles>C1(CN(C1)C(C=2OC(=NN2)C3=CC=C(C=C3)OC)=O)OC4=CC=C(C=C4)CN5CC(C5)(CO)CO</smiles> is A diol resulting from hydrolysis of the oxetane ring of AZD1979. Its functional parent is AZD1979 . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as diol  . It is also related to or classified as aromatic ether , oxadiazole , N-acylazetidine .


The molecule <smiles>[H][Si]([H])([H])O</smiles> <smiles>[H][Si]([H])([H])O</smiles> is the simplest silanol, consisting of a single silicon atom covalently bouund to three hydrogens and a hydroxy group. It is also related to or classified as silanols  .


The molecule <smiles>S1C(C(NC(=O)[C@@H](N)C)C1(C)C)(C)C</smiles> <smiles>S1C(C(NC(=O)[C@@H](N)C)C1(C)C)(C)C</smiles> is N-(2,2,4,4-Tetramethyl-3-thietanyl)alaninamide. It is also related to or classified as saturated organic heteromonocyclic parent , organosulfur heterocyclic compound .