introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 15-HETE(1-) that is the conjugate base of 15(R)-HETE(1-), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 15(R)-HETE.
IUPAC name: (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate
SMILES: CCCCC[C@@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C@@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m1/s1
Topological polar surface area: 60.4
XLogP: 5.7
The molecule is an icosanoid anion that is the conjugate base of (18S)-resolvin E2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (18S)-resolvin E2.
IUPAC name: (5S,6E,8Z,11Z,14Z,16E,18S)-5,18-dihydroxyicosa-6,8,11,14,16-pentaenoate
SMILES: CC[C@H](O)/C=C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)[O-]
SELFIES: [C][C][C@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][=C][\C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H30O4/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(22)16-13-17-20(23)24/h3-4,7-12,14-15,18-19,21-22H,2,5-6,13,16-17H2,1H3,(H,23,24)/p-1/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19+/m0/s1
Topological polar surface area: 80.6
XLogP: 4.2
The molecule is a hydroxynitrile that is butyronitirle in which a hydrogen at position 3 has been replaced by a hydroxy group.
IUPAC name: 3-hydroxybutanenitrile
SMILES: CC(O)CC#N
SELFIES: [C][C][Branch1][C][O][C][C][#N]
InChI: InChI=1S/C4H7NO/c1-4(6)2-3-5/h4,6H,2H2,1H3
Topological polar surface area: 44.0
XLogP: -0.3
The molecule is an anthocyanin cation consisting of malvidin having a beta-D-glucosyl residue attached at the 3-hydroxy position. It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation and an aromatic ether. It derives from a malvidin. It is a conjugate acid of a malvidin 3-O-beta-D-glucoside betaine.
IUPAC name: (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][=Branch2][C][=O+1][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring1][N][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][Branch1][Ring1][O][C][=C][Ring2][Ring1][S][O]
InChI: InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19-,20+,21-,23-/m1/s1
Topological polar surface area: 180.0
The molecule is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->4) linkage of an alpha-D-glucosyl group to the GlcNAc residue. It has a role as an antigen.
IUPAC name: N-[(2R,3R,4R,5S,6R)-4-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Branch1][#Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][=Branch1][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@H1][Ring2][Ring1][=N][O][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@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Branch1][Ring1][O]
InChI: InChI=1S/C32H55NO23/c1-7-14(37)18(41)21(44)29(48-7)56-27-20(43)15(38)8(2)50-32(27)55-26-16(39)9(3)49-31(23(26)46)54-25-13(33-10(4)36)28(47)51-12(6-35)24(25)53-30-22(45)19(42)17(40)11(5-34)52-30/h7-9,11-32,34-35,37-47H,5-6H2,1-4H3,(H,33,36)/t7-,8-,9-,11+,12+,13+,14-,15-,16-,17+,18+,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30+,31-,32-/m0/s1
Topological polar surface area: 375.0
XLogP: -8.0
The molecule is a pentacyclic triterpenoid with formula C32H54O2, originally isolated from the root bark of Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, an ether and a secondary alcohol. It derives from a hydride of an ursane.
IUPAC name: (3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14R,14aR,14bS)-14-ethoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol
SMILES: CCO[C@@H]1C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@@]2(C)[C@]2(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@@H]12
SELFIES: [C][C][O][C@@H1][C][=C][C@@H1][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][C][C][C@][Ring1][Branch2][Branch1][C][C][C][C][C@@][Ring1][=N][Branch1][C][C][C@][Branch1][C][C][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][=Branch2][Branch1][C][C][C@@H1][Ring2][Ring1][#C][Ring1][#C]
InChI: InChI=1S/C32H54O2/c1-10-34-23-19-22-26-21(3)20(2)11-14-29(26,6)17-18-31(22,8)32(9)16-12-24-28(4,5)25(33)13-15-30(24,7)27(23)32/h19-21,23-27,33H,10-18H2,1-9H3/t20-,21+,23-,24+,25+,26+,27-,29-,30+,31-,32-/m1/s1
Topological polar surface area: 29.5
XLogP: 8.8
The molecule is an arsenic hydride that consists of two arsenic atoms joined by a double bond with each carrying a single hydrogen. It is an arsenic hydride and a member of diarsenes.
IUPAC name: lambda1-arsanylarsenic
SMILES: [As]#[As]
SELFIES: [As][#As]
InChI: InChI=1S/As2/c1-2
Topological polar surface area: 0.0
The molecule is a fatty acid ethyl ester of 3-hexenoic acid. It has a role as a metabolite. It derives from a 3-hexenoic acid.
IUPAC name: ethyl (E)-hex-3-enoate
SMILES: CC/C=C/CC(=O)OCC
SELFIES: [C][C][/C][=C][/C][C][=Branch1][C][=O][O][C][C]
InChI: InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3/b6-5+
Topological polar surface area: 26.3
XLogP: 1.9
The molecule is a member of the class of phenols carrying an isopropyl group at position 2. It derives from a hydride of a cumene.
IUPAC name: 2-propan-2-ylphenol
SMILES: CC(C)c1ccccc1O
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3
Topological polar surface area: 20.2
XLogP: 2.9
The molecule is a benzamide obtained by formal condensation of the carboxy group of 4-aminobenzoic acid with the primary amino group of 1-(2-aminoethyl)-2-cyano-3-{3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}guanidine. It has a role as a H2-receptor antagonist. It is a member of guanidines, a member of benzamides, a substituted aniline, a nitrile, an aromatic ether and a member of piperidines.
IUPAC name: 4-amino-N-[2-[[N-cyano-N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]carbamimidoyl]amino]ethyl]benzamide
SMILES: N#CNC(=NCCCOc1cccc(CN2CCCCC2)c1)NCCNC(=O)c1ccc(N)cc1
SELFIES: [N][#C][N][C][=Branch2][Ring1][=Branch2][=N][C][C][C][O][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=N][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C26H35N7O2/c27-20-32-26(31-14-13-29-25(34)22-8-10-23(28)11-9-22)30-12-5-17-35-24-7-4-6-21(18-24)19-33-15-2-1-3-16-33/h4,6-11,18H,1-3,5,12-17,19,28H2,(H,29,34)(H2,30,31,32)
Topological polar surface area: 128.0
XLogP: 2.5
The molecule is a phenylalanine derivative comprising L-phenylalanine having [bis(2-chloroethyl)amino group at the 4-position on the phenyl ring. It has a role as an antineoplastic agent, a carcinogenic agent, an alkylating agent, an immunosuppressive agent and a drug allergen. It is an organochlorine compound, a nitrogen mustard, a L-phenylalanine derivative and a non-proteinogenic L-alpha-amino acid.
IUPAC name: (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
SMILES: N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][N][Branch1][Ring2][C][C][Cl][C][C][Cl][C][=C][Ring1][=N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1
Topological polar surface area: 66.6
XLogP: -0.5
The molecule is puromycin monoprotonated at the amino nitrogen. It is the predominant species at pH 7.3. It is a conjugate acid of a puromycin.
IUPAC name: [(2S)-1-[[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]azanium
SMILES: COc1ccc(C[C@H]([NH3+])C(O)=N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][#C][C][C@H1][Branch1][C][NH3+1][C][Branch1][C][O][=N][C@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][N][=C][Ring1][=Branch2][Ring1][N][O][C@@H1][Ring2][Ring1][C][C][O][C][=C][Ring2][Ring1][S]
InChI: InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/p+1/t14-,15+,16+,18+,22+/m0/s1
Topological polar surface area: 163.0
XLogP: 0.0
The molecule is a steroid sulfate that is 17-hydroxypregnenolone in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group. It has a role as a human blood serum metabolite. It is a steroid sulfate, a 17alpha-hydroxy steroid, a 20-oxo steroid and a tertiary alpha-hydroxy ketone. It derives from a 17alpha-hydroxypregnenolone. It is a conjugate acid of a 17-hydroxypregnenolone 3-sulfate(1-).
IUPAC name: [(3S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C
SELFIES: [C][C][=Branch1][C][=O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@@][Ring2][Ring1][Ring2][Ring2][Ring1][Branch2][C]
InChI: InChI=1S/C21H32O6S/c1-13(22)21(23)11-8-18-16-5-4-14-12-15(27-28(24,25)26)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23H,5-12H2,1-3H3,(H,24,25,26)/t15-,16+,17-,18-,19-,20-,21-/m0/s1
Topological polar surface area: 109.0
XLogP: 2.5
The molecule is polyoxin C in which the primary amino group has been condensed with D-tryptophan to form a peptide bond.
IUPAC name: (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
SMILES: N[C@H](Cc1c[nH]c2ccccc12)C(O)=N[C@H](C(=O)O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@H](O)[C@@H]1O
SELFIES: [N][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][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]
InChI: InChI=1S/C21H23N5O8/c22-11(7-9-8-23-12-4-2-1-3-10(9)12)18(30)25-14(20(31)32)17-15(28)16(29)19(34-17)26-6-5-13(27)24-21(26)33/h1-6,8,11,14-17,19,23,28-29H,7,22H2,(H,25,30)(H,31,32)(H,24,27,33)/t11-,14+,15+,16-,17-,19-/m1/s1
Topological polar surface area: 207.0
XLogP: -3.7
The molecule is a fatty acid-taurine conjugate derived from icosanoic acid. It has a role as a mouse metabolite. It derives from an icosanoic acid. It is a conjugate acid of a N-icosanoyltaurine(1-).
IUPAC name: 2-(icosanoylamino)ethanesulfonic acid
SMILES: CCCCCCCCCCCCCCCCCCCC(O)=NCCS(=O)(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C22H45NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28(25,26)27/h2-21H2,1H3,(H,23,24)(H,25,26,27)
Topological polar surface area: 91.8
XLogP: 7.9
The molecule is a hydroxybenzoate that is the conjugate base of 3-hydroxyanthranilic acid. It has a role as a human metabolite, a mouse metabolite and a Saccharomyces cerevisiae metabolite. It is a hydroxybenzoate, an aminobenzoate and an aromatic amino-acid anion. It derives from an anthranilate. It is a conjugate base of a 3-hydroxyanthranilic acid. It is a tautomer of a 2,3-dihydro-3-oxoanthranilate.
IUPAC name: 2-amino-3-carboxyphenolate
SMILES: Nc1c([O-])cccc1C(=O)O
SELFIES: [N][C][=C][Branch1][C][O-1][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)/p-1
Topological polar surface area: 86.4
XLogP: 1.6
The molecule is a diol resulting from hydrolysis of the oxetane ring of AZD1979. It is a diol, a N-acylazetidine, an aromatic ether, an oxadiazole and a tertiary carboxamide. It derives from an AZD1979.
IUPAC name: [3-[4-[[3,3-bis(hydroxymethyl)azetidin-1-yl]methyl]phenoxy]azetidin-1-yl]-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanone
SMILES: COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC(CO)(CO)C5)cc4)C3)o2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Branch1][Ring2][C][=N][N][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][O][O][C][=C][C][=C][Branch1][S][C][N][C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][Ring1][Branch2][C][=C][Ring1][#C][C][Ring2][Ring1][Ring2][O][Ring2][Ring1][O][C][=C][Ring2][Ring1][P]
InChI: InChI=1S/C25H28N4O6/c1-33-19-8-4-18(5-9-19)22-26-27-23(35-22)24(32)29-11-21(12-29)34-20-6-2-17(3-7-20)10-28-13-25(14-28,15-30)16-31/h2-9,21,30-31H,10-16H2,1H3
Topological polar surface area: 121.0
XLogP: 1.0
The molecule is a labdane diterpenoid isolated from the Indian Coleus plant. It has a role as a plant metabolite, an anti-HIV agent, a protein kinase A agonist, an adenylate cyclase agonist, an antihypertensive agent and a platelet aggregation inhibitor. It is a labdane diterpenoid, an acetate ester, an organic heterotricyclic compound, a triol, a cyclic ketone and a tertiary alpha-hydroxy ketone.
IUPAC name: [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate
SMILES: C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1
SELFIES: [C][=C][C@@][Branch1][C][C][C][C][=Branch1][C][=O][C@][Branch1][C][O][C@@][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C@H1][Branch1][C][O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][Ring2][Branch1][C][C][O][Ring2][Ring1][O]
InChI: InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1
Topological polar surface area: 113.0
XLogP: 1.0
The molecule is a member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one substituted by hydroxy groups at positions 5 and 6, a methoxy group at position 3, a methyl group at position 7 and a propyl group at position 3. It has been isolated from Penicillium purpurogenum. It has a role as a metabolite, an antiviral agent and a Penicillium metabolite. It is a member of 2-benzofurans, a gamma-lactone, a member of catechols and an ether.
IUPAC name: (3S)-5,6-dihydroxy-3-methoxy-7-methyl-3-propyl-2-benzofuran-1-one
SMILES: CCC[C@]1(OC)OC(=O)c2c1cc(O)c(O)c2C
SELFIES: [C][C][C][C@][Branch1][Ring1][O][C][O][C][=Branch1][C][=O][C][=C][Ring1][Branch2][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C]
InChI: InChI=1S/C13H16O5/c1-4-5-13(17-3)8-6-9(14)11(15)7(2)10(8)12(16)18-13/h6,14-15H,4-5H2,1-3H3/t13-/m0/s1
Topological polar surface area: 76.0
XLogP: 2.1
The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-chloro-L-lysine It is a conjugate base of a 4-chloro-L-lysinium. It is a tautomer of a 4-chloro-L-lysine.
IUPAC name: (2S)-6-amino-2-azaniumyl-4-chlorohexanoate
SMILES: NCCC(Cl)C[C@H](N)C(=O)O
SELFIES: [N][C][C][C][Branch1][C][Cl][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H13ClN2O2/c7-4(1-2-8)3-5(9)6(10)11/h4-5H,1-3,8-9H2,(H,10,11)/t4?,5-/m0/s1
Topological polar surface area: 93.8
XLogP: -2.3
The molecule is an aromatic amino-acid anion that is the conjugate base of phenylalanine, arising from deprotonation of the carboxy group. It is an alpha-amino-acid anion and an aromatic amino-acid anion. It is a conjugate base of a phenylalanine.
IUPAC name: 2-amino-3-phenylpropanoate
SMILES: NC(Cc1ccccc1)C(=O)[O-]
SELFIES: [N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p-1
Topological polar surface area: 66.2
XLogP: -0.9
The molecule is an organic sodium salt having 8-bromoguanosine 3',5'-cyclic phosphate as the counterion. A membrane permeable cGMP analogue that activates protein kinase G (PKG). It is 4.3-fold more potent than cGMP in activating PKG1alpha and promotes relaxation of tracheal and vascular smooth muscle tissue in vitro. It has a role as a protein kinase G agonist and a muscle relaxant. It contains an 8-bromo-3',5'-cyclic GMP(1-).
IUPAC name: sodium;9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-1H-purin-6-one
SMILES: N=c1nc([O-])c2nc(Br)n([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1.[Na+]
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][N][=C][Branch1][C][Br][N][Branch2][Ring1][Branch1][C@@H1][O][C@@H1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][Branch2][C@H1][Ring1][O][O][C][=Ring2][Ring1][C][NH1][Ring2][Ring1][#Branch1].[Na+1]
InChI: InChI=1S/C10H11BrN5O7P.Na/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5;/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18);/q;+1/p-1/t2-,4-,5-,8-;/m1./s1
Topological polar surface area: 173.0
The molecule is an enone that is cyclopentanone having a C=C double bond at position 2. It has a role as a Hsp70 inducer. It is an enone and an alicyclic ketone.
IUPAC name: cyclopent-2-en-1-one
SMILES: O=C1C=CCC1
SELFIES: [O][=C][C][=C][C][C][Ring1][Branch1]
InChI: InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1,3H,2,4H2
Topological polar surface area: 17.1
XLogP: 0.5
The molecule is a 1-alkyl-2-acyl-sn-glycero-3-phosphserine in which the alkyl and acyl groups are specified as (1Z)-octadecenyl and oleoyl respectively. It derives from an oleic acid. It is a conjugate acid of a 1-(1Z-octadecenyl)-2-oleoyl-sn-glycero-3-phosphoserine(1-).
IUPAC name: (2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-octadec-1-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch1][C][O][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C42H80NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-36-39(37-50-53(47,48)51-38-40(43)42(45)46)52-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,33,35,39-40H,3-17,19,21-32,34,36-38,43H2,1-2H3,(H,45,46)(H,47,48)/b20-18-,35-33-/t39-,40+/m1/s1
Topological polar surface area: 155.0
XLogP: 11.7
The molecule is an aprotoxin having the common aprotoxin cyclodepsipeptide skeleton where the isoleucyl residue carries an N-methyl substituent and the side-chain adjacent to the lactone is tert-butyl. It has a role as a metabolite and an antineoplastic agent. It is an apratoxin and a member of 1,3-thiazoles.
IUPAC name: (2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),25-diene-9,15,18,21,24-pentone
SMILES: CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)(C)C)C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@@H](/C=C(\C)C(O)=N[C@@H](Cc3ccc(OC)cc3)C(=O)N(C)[C@@H](C)C(=O)N1C)CS2
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][C][=N][C@@H1][Branch2][Ring2][S][/C][=C][Branch1][C][\C][C][Branch1][C][O][=N][C@@H1][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Branch1][Ring2][C][C][S][Ring2][Ring1][#C]
InChI: InChI=1S/C45H69N5O8S/c1-13-27(3)38-43(55)50-20-14-15-35(50)44(56)58-37(45(7,8)9)22-26(2)21-36(51)29(5)40-46-32(25-59-40)23-28(4)39(52)47-34(24-31-16-18-33(57-12)19-17-31)42(54)48(10)30(6)41(53)49(38)11/h16-19,23,26-27,29-30,32,34-38,51H,13-15,20-22,24-25H2,1-12H3,(H,47,52)/b28-23+/t26-,27-,29-,30-,32-,34-,35-,36-,37-,38-/m0/s1
Topological polar surface area: 183.0
XLogP: 6.6
The molecule is a hydrochloride resulting from the reaction of equimolar amounts of bromhexine and hydrogen chloride. It is used as a mucolytic for the treatment of respiratory disorders associated with productive cough (i.e. a cough characterised by the production of sputum). It has a role as a mucolytic. It contains a bromhexine(1+).
IUPAC name: 2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]aniline;hydrochloride
SMILES: CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1.Cl
SELFIES: [C][N][Branch1][P][C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][Br][=C][Ring1][Branch2][N][C][C][C][C][C][C][Ring1][=Branch1].[Cl]
InChI: InChI=1S/C14H20Br2N2.ClH/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17;/h7-8,12H,2-6,9,17H2,1H3;1H
Topological polar surface area: 29.3
The molecule is a branched, short-chain fatty acid composed of propanoic acid having two methyl substituents at the 2-position. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a short-chain fatty acid. It is a conjugate acid of a pivalate.
IUPAC name: 2,2-dimethylpropanoic acid
SMILES: CC(C)(C)C(=O)O
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)
Topological polar surface area: 37.3
XLogP: 1.5