introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2E,17Z,20Z,23Z,26Z,29Z)-dotriaconta-2,17,20,23,26,29-hexaenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C53H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,32-33,40-42,46-48,52,63-64H,4,7,10,13,16,19-31,34-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/b6-5-,9-8-,12-11-,15-14-,18-17-,33-32+/t42-,46-,47-,48+,52-/m1/s1
Topological polar surface area: 389.0
XLogP: 6.6
The molecule is a sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a 4,6-dimethoxy-pyrimidin-2-yl group at the nitrogen atom. It is a metabolite of the sulfonamide antibiotic sulfadimethoxine. It has a role as a marine xenobiotic metabolite. It is a sulfonamide, a member of acetamides and a member of pyrimidines.
IUPAC name: N-[4-[(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]phenyl]acetamide
SMILES: COc1cc(OC)nc(NS(=O)(=O)c2ccc(N=C(C)O)cc2)n1
SELFIES: [C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18)
Topological polar surface area: 128.0
XLogP: 1.5
The molecule is a member of the class of thienotriazolodiazepines that is the tert-butyl ester of [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid. An inhibitor of bromodomain-containing protein 4 that exhibits anti-cancer and cardioprotective properties. It has a role as a bromodomain-containing protein 4 inhibitor, a cardioprotective agent, an antineoplastic agent, an anti-inflammatory agent, an angiogenesis inhibitor and an apoptosis inducer. It is a thienotriazolodiazepine, an organochlorine compound, a carboxylic ester and a tert-butyl ester.
IUPAC name: tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
SELFIES: [C][C][S][C][=C][Branch1][Branch1][C][=Ring1][Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C@@H1][Branch1][#C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][Ring2][Ring1][N]
InChI: InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1
Topological polar surface area: 97.6
XLogP: 4.9
The molecule is a straight chain alkane consisting of 14 carbon atoms. It has a role as a plant metabolite and a volatile oil component.
IUPAC name: tetradecane
SMILES: CCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3
Topological polar surface area: 0.0
XLogP: 7.2
The molecule is the sulfonamide resulting from formal condensation of the sulfo group of 4-ethoxy-3-(5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one-2-yl)benzenesulfonic acid and the secondary amino group of 4-ethylpiperazine. It has a role as a vasodilator agent and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It is a N-alkylpiperazine, an imidazotriazine and a N-sulfonylpiperazine.
IUPAC name: 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILES: CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12
SELFIES: [C][C][C][C][=N][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][=C][Branch2][Ring2][C][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][Ring1][C][C][C][C][Ring1][Branch2][=C][C][=C][Ring1][P][O][C][C][NH1][N][Ring2][Ring1][#C][Ring2][Ring1][O]
InChI: InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
Topological polar surface area: 118.0
XLogP: 2.5
The molecule is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a plant metabolite. It is a lignan, an organic heterotetracyclic compound, an oxacycle, an aromatic ether and a diol.
IUPAC name: (8S,9S,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene-8,11-diol
SMILES: COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](O)[C@H](C)[C@H](C)[C@@H]2O
SELFIES: [C][O][C][=C][C][=C][Branch1][O][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=C][Branch1][S][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][O][C][O][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][Branch1][C][C][C@H1][Branch1][C][C][C@@H1][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C23H28O8/c1-10-11(2)19(25)13-8-15-21(31-9-30-15)23(29-6)17(13)16-12(18(10)24)7-14(26-3)20(27-4)22(16)28-5/h7-8,10-11,18-19,24-25H,9H2,1-6H3/t10-,11+,18-,19+/m0/s1
Topological polar surface area: 95.8
XLogP: 2.9
The molecule is a hydrate that is the monohydrate form of (S)-tosufloxacin tosylate. It contains a (S)-tosufloxacin tosylate. It is an enantiomer of a (R)-tosufloxacin tosylate hydrate.
IUPAC name: 7-[(3S)-3-aminopyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;4-methylbenzenesulfonic acid;hydrate
SMILES: Cc1ccc(S(=O)(=O)O)cc1.N[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1.O
SELFIES: [C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2].[N][C@H1][C][C][N][Branch2][Ring2][Branch2][C][=N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][N].[O]
InChI: InChI=1S/C19H15F3N4O3.C7H8O3S.H2O/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25;1-6-2-4-7(5-3-6)11(8,9)10;/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29);2-5H,1H3,(H,8,9,10);1H2/t10-;;/m0../s1
Topological polar surface area: 164.0
The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as hexadecanoyl and 9,10-epoxyoctadecanoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and a 9,10-epoxyoctadecanoic acid.
IUPAC name: [(2R)-3-hexadecanoyloxy-2-[8-(3-octyloxiran-2-yl)octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC1OC1CCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][O][C][Ring1][Ring1][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C42H82NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-24-28-32-41(44)48-36-38(37-50-53(46,47)49-35-34-43(3,4)5)51-42(45)33-29-25-21-23-27-31-40-39(52-40)30-26-22-13-11-9-7-2/h38-40H,6-37H2,1-5H3/t38-,39?,40?/m1/s1
Topological polar surface area: 124.0
XLogP: 12.5
The molecule is an N-acyl-amino acid that is lysine in which one of the amino nitrogens at position N6 is replaced by a 3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl group. It is a lysine derivative, a N-acyl-amino acid, a pyrroline and a secondary carboxamide.
IUPAC name: 2-amino-6-[(3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]hexanoic acid
SMILES: CC1CC=NC1C(O)=NCCCCC(N)C(=O)O
SELFIES: [C][C][C][C][=N][C][Ring1][Branch1][C][Branch1][C][O][=N][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)
Topological polar surface area: 105.0
XLogP: -2.8
The molecule is a dipeptide formed from L-methionine and L-threonine residues. It has a role as a metabolite. It derives from a L-methionine and a L-threonine.
IUPAC name: (2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
SMILES: CSCC[C@H](N)C(O)=N[C@H](C(=O)O)[C@@H](C)O
SELFIES: [C][S][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C9H18N2O4S/c1-5(12)7(9(14)15)11-8(13)6(10)3-4-16-2/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t5-,6+,7+/m1/s1
Topological polar surface area: 138.0
XLogP: -4.1
The molecule is a C-glycosylated naphthoisochromene derivative obtained from Streptomyces ravidus; exhibits antibiotic and anticancer properties. It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is a naphthoisochromene, an aromatic ether, a member of phenols, an olefinic compound, a C-glycosyl compound, a tertiary amine and an acetate ester.
IUPAC name: [(2R,3R,4R,5R)-4-(dimethylamino)-6-(8-ethenyl-1-hydroxy-10,12-dimethoxy-6-oxonaphtho[1,2-c]isochromen-4-yl)-5-hydroxy-2-methyloxan-3-yl] acetate
SMILES: C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc(C3O[C@H](C)[C@H](OC(C)=O)[C@H](N(C)C)[C@H]3O)c21
SELFIES: [C][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][=C][Ring1][Branch2][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][N][C][O][C@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][=C][O][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][N]
InChI: InChI=1S/C31H33NO9/c1-8-16-11-19-23(21(12-16)37-6)18-13-22(38-7)25-20(34)10-9-17(24(25)29(18)41-31(19)36)30-27(35)26(32(4)5)28(14(2)39-30)40-15(3)33/h8-14,26-28,30,34-35H,1H2,2-7H3/t14-,26-,27-,28+,30?/m1/s1
Topological polar surface area: 124.0
XLogP: 4.0
The molecule is a member of the class of indoles that is 1H-indole substituted by a [(8aS)-1-oxo-1,2,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl group at position 3. It is a member of indoles and a pyrrolopyrazine.
IUPAC name: (8aS)-3-(1H-indol-3-ylmethyl)-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILES: OC1=NC(Cc2c[nH]c3ccccc23)=CN2CCC[C@@H]12
SELFIES: [O][C][=N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][N][C][C][C][C@@H1][Ring2][Ring1][Ring1][Ring1][Branch1]
InChI: InChI=1S/C16H17N3O/c20-16-15-6-3-7-19(15)10-12(18-16)8-11-9-17-14-5-2-1-4-13(11)14/h1-2,4-5,9-10,15,17H,3,6-8H2,(H,18,20)/t15-/m0/s1
Topological polar surface area: 48.1
XLogP: 2.2
The molecule is a quinoxaline derivative in which the quinoxaline (1,4-naphthyridine) skeleton is substituted with a methyl group at each of positions C-2 and C-3.
IUPAC name: 2,3-dimethylquinoxaline
SMILES: Cc1nc2ccccc2nc1C
SELFIES: [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C]
InChI: InChI=1S/C10H10N2/c1-7-8(2)12-10-6-4-3-5-9(10)11-7/h3-6H,1-2H3
Topological polar surface area: 25.8
XLogP: 2.0
The molecule is a tirucallane triterpenoid found in Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a cyclic terpene ketone, an epoxide and a tirucallane triterpenoid.
IUPAC name: 4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxo-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
SMILES: CC1(C)O[C@H]1C(=O)CC(C(=O)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
SELFIES: [C][C][Branch1][C][C][O][C@H1][Ring1][Ring2][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][C][C][C@][Branch1][C][C][C][=C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C30H44O5/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)32)11-15-29(6)18(10-14-30(20,29)7)17(25(33)34)16-21(31)24-27(3,4)35-24/h8,17-19,22,24H,9-16H2,1-7H3,(H,33,34)/t17?,18-,19-,22-,24-,28+,29-,30+/m0/s1
Topological polar surface area: 84.0
XLogP: 5.1
The molecule is a trihydroxyflavanone that is aromadendrin 3-O-acetate substituted by a methoxy group at position 6. It is an acetate ester, a monomethoxyflavanone, a trihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (+)-dihydrokaempferol.
IUPAC name: [(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
SMILES: COc1c(O)cc2c(c1O)C(=O)[C@H](OC(C)=O)[C@@H](c1ccc(O)cc1)O2
SELFIES: [C][O][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring2][Ring1][Ring2]
InChI: InChI=1S/C18H16O8/c1-8(19)25-18-15(23)13-12(7-11(21)17(24-2)14(13)22)26-16(18)9-3-5-10(20)6-4-9/h3-7,16,18,20-22H,1-2H3/t16-,18+/m1/s1
Topological polar surface area: 123.0
XLogP: 2.4
The molecule is a tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2 and 8 and a farnesyl chain at position 2. It has a role as a plant metabolite and a NF-kappaB inhibitor. It is a tocotrienol and a vitamin E.
IUPAC name: (2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][C@][Branch1][C][C][C][C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][C][=C][Ring1][Branch2][O][Ring1][=N]
InChI: InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1
Topological polar surface area: 29.5
XLogP: 8.6
The molecule is a thiazolidine-containing homodetic cyclic peptide that is isolated from human nasal bacteria. Exhibits bactericidal activity against many major pathogens including methicillin-resistant Staphylococcus aureus (MRSA). It has a role as a rat metabolite and a human metabolite. It is a homodetic cyclic peptide, a macrocycle, a member of thiazolidines, a member of indoles and a peptide antibiotic.
IUPAC name: (1R,4R,7S,10R,13S,16R,19S)-7-(1H-indol-3-ylmethyl)-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone
SMILES: CC(C)C[C@H]1N=C(O)[C@H](Cc2c[nH]c3ccccc23)N=C(O)[C@@H](C(C)C)N=C(O)[C@@H]2CSC(N2)[C@H](C(C)C)N=C(O)[C@@H](C(C)C)N=C(O)[C@H](C(C)C)N=C1O
SELFIES: [C][C][Branch1][C][C][C][C@H1][N][=C][Branch1][C][O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@@H1][C][S][C][Branch1][Ring2][N][Ring1][Branch1][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring2][Branch1][C][O]
InChI: InChI=1S/C40H62N8O6S/c1-19(2)15-27-35(50)45-31(21(5)6)38(53)47-32(22(7)8)39(54)48-33(23(9)10)40-44-29(18-55-40)36(51)46-30(20(3)4)37(52)43-28(34(49)42-27)16-24-17-41-26-14-12-11-13-25(24)26/h11-14,17,19-23,27-33,40-41,44H,15-16,18H2,1-10H3,(H,42,49)(H,43,52)(H,45,50)(H,46,51)(H,47,53)(H,48,54)/t27-,28+,29+,30-,31+,32-,33+,40?/m1/s1
Topological polar surface area: 228.0
XLogP: 5.6
The molecule is an organic cation resulting from the protonation of the primary amino group of 4-hydroxytryptamine. The major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 4-hydroxytryptamine.
IUPAC name: 2-(4-hydroxy-1H-indol-3-yl)ethylazanium
SMILES: [NH3+]CCc1c[nH]c2cccc(O)c12
SELFIES: [NH3+1][C][C][C][=C][NH1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch2][Ring1][#Branch1]
InChI: InChI=1S/C10H12N2O/c11-5-4-7-6-12-8-2-1-3-9(13)10(7)8/h1-3,6,12-13H,4-5,11H2/p+1
Topological polar surface area: 63.7
XLogP: 1.1
The molecule is a cyclopropanecarboxylate ester and an organofluorine compound. It has a role as a pyrethroid ester insecticide and a pyrethroid ester acaricide. It derives from a diphenyl ether.
IUPAC name: [(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILES: CC1(C)[C@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F
SELFIES: [C][C][Branch1][C][C][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C@@H1][Ring2][Ring1][#Branch1][/C][=C][\C][=Branch1][C][=O][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1
Topological polar surface area: 85.6
XLogP: 6.8
The molecule is a bisabolene that is cyclohexene substituted by a methyl group at position 1 and a 6-methylhepta-1,5-dien-2-yl group at position 4. It has a role as a plant metabolite.
IUPAC name: 1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohexene
SMILES: C=C(CCC=C(C)C)C1CC=C(C)CC1
SELFIES: [C][=C][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][C][C][C][=C][Branch1][C][C][C][C][Ring1][#Branch1]
InChI: InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3
Topological polar surface area: 0.0
XLogP: 5.2
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#16-CoA; major species at pH 7.3. It is a conjugate base of an oscr#16-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydecanoylsulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][#Branch1][P][O][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch1][C][O][C][C@H1][Ring2][=Branch1][Ring1][O]
InChI: InChI=1S/C37H64N7O21P3S/c1-22-23(45)17-24(46)36(62-22)59-15-10-8-6-4-5-7-9-11-27(48)69-16-14-39-26(47)12-13-40-34(51)31(50)37(2,3)19-61-68(57,58)65-67(55,56)60-18-25-30(64-66(52,53)54)29(49)35(63-25)44-21-43-28-32(38)41-20-42-33(28)44/h20-25,29-31,35-36,45-46,49-50H,4-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-4/t22-,23+,24+,25+,29+,30+,31-,35+,36+/m0/s1
Topological polar surface area: 459.0
XLogP: -3.6
The molecule is an epoxy steroid that is 3beta-hydroxypregnenolone 3-beta-D-glucoside in which the hydrogens at the 16alpha and 17alpha positions have been replaced by the oxygen of the epoxide ring. It is a sterol 3-beta-D-glucoside, a monosaccharide derivative, an epoxy steroid, a 20-oxo steroid and a methyl ketone. It derives from a 3beta-hydroxy-16alpha,17alpha-epoxypregnenolone.
IUPAC name: 1-[(1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
SMILES: CC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]12C
SELFIES: [C][C][=Branch1][C][=O][C@@][O][C@@H1][Ring1][Ring1][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@@][Ring2][Ring1][O][Ring2][Ring1][#C][C]
InChI: InChI=1S/C27H40O8/c1-13(29)27-20(35-27)11-18-16-5-4-14-10-15(6-8-25(14,2)17(16)7-9-26(18,27)3)33-24-23(32)22(31)21(30)19(12-28)34-24/h4,15-24,28,30-32H,5-12H2,1-3H3/t15-,16+,17-,18-,19+,20+,21+,22-,23+,24+,25-,26-,27+/m0/s1
Topological polar surface area: 129.0
XLogP: 1.3
The molecule is dianion of UDP-4-amino-UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose arising from deprotonation of the diphosphate; major species at pH 7.3. It is a conjugate base of an UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose.
IUPAC name: [(2R,3R,4S,5R,6S)-3,5-diacetamido-4-hydroxy-6-methyloxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: CC([O-])=N[C@@H]1[C@H](O)[C@@H](N=C(C)[O-])[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H]1C
SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O-1][C@@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C@H1][Ring2][Ring2][Ring2][C]
InChI: InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/p-2/t7-,10+,12-,13+,14+,15-,16+,17+,18+/m0/s1
Topological polar surface area: 295.0
XLogP: -6.3
The molecule is an organic sodium salt having 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonate as the counterion. It has a role as a dye and an environmental contaminant. It contains a 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonate.
IUPAC name: sodium;4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonate
SMILES: COc1ccccc1N=Nc1cc(S(=O)(=O)O)c2ccccc2c1[O-].[Na+]
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=C][O-1].[Na+1]
InChI: InChI=1S/C17H14N2O5S.Na/c1-24-15-9-5-4-8-13(15)18-19-14-10-16(25(21,22)23)11-6-2-3-7-12(11)17(14)20;/h2-10,20H,1H3,(H,21,22,23);/q;+1/p-1
Topological polar surface area: 120.0