introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a cyclodepsipeptide antibiotic that is isolated from Streptomyces sp. SNA15896 and also exhibits antitumour activity. It has a role as a bacterial metabolite. It is a cyclodepsipeptide, a dithioacetal, a heterodetic cyclic peptide, a hydroxyquinoline and a peptide antibiotic.
SMILES: CCC(C)S[C@@H]1SC[C@H]2C(=O)N(C)[C@]3(C[C@@H]3C)C(=O)OC[C@@H](NC(=O)c3nc4ccccc4cc3O)C(O)=N[C@@H](C)C(=O)N(C)[C@@H]1C(=O)N(C)[C@]1(C[C@@H]1C)C(=O)OC[C@@H](NC(=O)c1nc3ccccc3cc1O)C(O)=N[C@@H](C)C(=O)N2C
SELFIES: [C][C][C][Branch1][C][C][S][C@@H1][S][C][C@H1][C][=Branch1][C][=O][N][Branch1][C][C][C@][Branch1][=Branch1][C][C@@H1][Ring1][Ring1][C][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Ring2][Ring2][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C@][Branch1][=Branch1][C][C@@H1][Ring1][Ring1][C][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][=Branch1][=Branch2][C]
InChI: InChI=1S/C56H68N10O14S2/c1-11-29(4)82-52-43-51(76)66(10)56(23-28(56)3)54(78)80-25-36(61-46(71)41-39(67)20-32-16-12-14-18-34(32)59-41)44(69)57-30(5)48(73)63(7)38(26-81-52)50(75)65(9)55(22-27(55)2)53(77)79-24-37(45(70)58-31(6)49(74)64(43)8)62-47(72)42-40(68)21-33-17-13-15-19-35(33)60-42/h12-21,27-31,36-38,43,52,67-68H,11,22-26H2,1-10H3,(H,57,69)(H,58,70)(H,61,71)(H,62,72)/t27-,28-,29?,30-,31-,36+,37+,38-,43+,52-,55-,56-/m0/s1
Topological polar surface area: 367.0
XLogP: 5.3
The molecule is a thioselenide in which a selenium atom is attached to the sulfur atoms of two molecules of glutathione. It is an initial metabolite of selenite, SeO3(2-). It has a role as a metabolite and an Escherichia coli metabolite. It is a thioselenide and a glutathione derivative. It derives from a glutathioselenol. It is a conjugate acid of a selenodiglutathione(2-).
IUPAC name: (2S)-2-amino-5-[[(2R)-3-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylselanylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILES: N[C@@H](CCC(O)=N[C@@H](CS[Se]SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)C(O)=NCC(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Branch1][#Branch2][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring2][Ring2][C][S][Se][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32N6O12S2Se/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-41-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
Topological polar surface area: 368.0
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of pentadecanoyl-CoA. It is a saturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a pentadecanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-pentadecanoylsulfanylethylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCCCCC(=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][=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]
InChI: InChI=1S/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h23-25,29-31,35,46-47H,4-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-4/t25-,29-,30-,31+,35-/m1/s1
Topological polar surface area: 400.0
XLogP: 0.8
The molecule is a monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of difluoroacetic acid. It is a monocarboxylic acid anion and an organofluorine compound. It derives from an acetate. It is a conjugate base of a difluoroacetic acid.
IUPAC name: 2,2-difluoroacetate
SMILES: O=C([O-])C(F)F
SELFIES: [O][=C][Branch1][C][O-1][C][Branch1][C][F][F]
InChI: InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1
Topological polar surface area: 40.1
XLogP: 1.3
The molecule is a member of the class of phenols that is 4-methylphenol substituted by tert-butyl groups at positions 2 and 6. It has a role as an antioxidant and a food additive. It derives from a phenol.
IUPAC name: 2,6-ditert-butyl-4-methylphenol
SMILES: Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
SELFIES: [C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C]
InChI: InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3
Topological polar surface area: 20.2
XLogP: 5.3
The molecule is a glucosylglycerol phosphate consisting of sn-glycerol 3-phosphate having a beta-D-glucosyl residue attached at position 2. It is a conjugate acid of a 2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate(2-).
IUPAC name: [(2R)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@@H](CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@@H1][Branch1][Ring1][C][O][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]
InChI: InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/t4-,5-,6-,7+,8-,9-/m1/s1
Topological polar surface area: 186.0
XLogP: -4.4
The molecule is a furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively. It is a member of furans, a methyl ketone and an aromatic ketone.
IUPAC name: 1-(5-methylfuran-2-yl)ethanone
SMILES: CC(=O)c1ccc(C)o1
SELFIES: [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1]
InChI: InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3
Topological polar surface area: 30.2
XLogP: 1.4
The molecule is a phenothiazine derivative in which 10H-phenothiazine has a chloro subsitituent at the 2-position and a 3-[4-(2-acetoxyethyl)piperazin-1-yl]propyl group at N-10. It has a role as a phenothiazine antipsychotic drug and a dopaminergic antagonist. It is a member of phenothiazines, a N-alkylpiperazine, an acetate ester and an organochlorine compound.
IUPAC name: 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl acetate
SMILES: CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
SELFIES: [C][C][=Branch1][C][=O][O][C][C][N][C][C][N][Branch2][Ring1][O][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3
Topological polar surface area: 61.3
XLogP: 4.8
The molecule is a member of the class of furans obtained by reduction of the 5-nitro group of nitrofurazone to the corresponding hydroxylamine. It is a member of hydroxylamines, a semicarbazone and a member of furans.
IUPAC name: [(E)-[5-(hydroxyamino)furan-2-yl]methylideneamino]urea
SMILES: N=C(O)N/N=C/c1ccc(NO)o1
SELFIES: [N][=C][Branch1][C][O][N][/N][=C][/C][=C][C][=C][Branch1][Ring1][N][O][O][Ring1][#Branch1]
InChI: InChI=1S/C6H8N4O3/c7-6(11)9-8-3-4-1-2-5(10-12)13-4/h1-3,10,12H,(H3,7,9,11)/b8-3+
Topological polar surface area: 113.0
XLogP: -0.1
The molecule is an amino disaccharide that is 2-acetamido-3-O-sulfo-D-galactopyranose in which the hydroxy group at position 6 has been converted into the corresponding 2-acetamido-beta-D-glucopyranoside. It is an amino disaccharide, a member of acetamides and an oligosaccharide sulfate. It derives from a beta-D-GlcpNAc-(1->6)-D-GalpNAc.
IUPAC name: [(2R,3S,4R,5R)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dihydroxyoxan-4-yl] hydrogen sulfate
SMILES: CC(O)=N[C@H]1[C@H](OC[C@H]2OC(O)[C@H](N=C(C)O)[C@@H](OS(=O)(=O)O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring2][C][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Ring1][S][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][N][O]
InChI: InChI=1S/C16H28N2O14S/c1-5(20)17-9-13(24)11(22)7(3-19)31-16(9)29-4-8-12(23)14(32-33(26,27)28)10(15(25)30-8)18-6(2)21/h7-16,19,22-25H,3-4H2,1-2H3,(H,17,20)(H,18,21)(H,26,27,28)/t7-,8-,9-,10-,11-,12+,13-,14-,15?,16-/m1/s1
Topological polar surface area: 259.0
XLogP: -5.1
The molecule is an anthracycline antibiotic that is produced by Streptomyces galilaeus and also has potent antineoplastic activity. It has a role as an antimicrobial agent, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an apoptosis inducer, an antineoplastic agent and a bacterial metabolite. It is an anthracycline, an aminoglycoside, a trisaccharide derivative, a polyketide, a member of phenols, a methyl ester and a member of tetracenequinones. It derives from an aklavinone. It is a conjugate base of an aclacinomycin A(1+). It is a tautomer of an aclacinomycin A zwitterion.
IUPAC name: methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC
SELFIES: [C][C][C@@][Branch1][C][O][C][C@H1][Branch2][Branch1][Branch2][O][C@H1][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Branch2][Ring1][P][O][C@H1][C][C@H1][Branch1][C][O][C@H1][Branch1][S][O][C@H1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][Ring1][Branch2][C@H1][Branch1][C][C][O][Ring1][P][C@H1][Branch1][C][C][O][Ring2][Ring1][N][C][=C][Branch2][Ring1][=N][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring1][=C][=O][C@H1][Ring2][Branch1][Ring2][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1
Topological polar surface area: 217.0
XLogP: 3.8
The molecule is a double-stranded DNA polynucleotide consisting of in one strand a repeating unit of thymidine and deoxycytidine residues, with in a complementary strand a repeating unit of deoxyguanosine and deoxyadenosine residues, all residues in each strand beiing connected by 3'->5' phosphodiester linkages. It contains a poly[d(GA)] and a poly[d(TC)].
IUPAC name: [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=N)nc4O)C[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1O.N=c1nc(O)c2ncn([C@H]3C[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2[nH]1
SELFIES: [C][C][=C][N][Branch2][Branch1][Branch2][C@H1][C][C@H1][Branch2][Ring1][P][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C][C@@H1][Ring1][=N][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring2][Ring1][#C][C][=Branch1][C][=O][N][=C][Ring2][Ring2][=Branch1][O].[N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch2][Branch1][N][C@H1][C][C@H1][Branch2][Ring2][Branch1][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][C@@H1][Ring1][#C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring2][Ring1][P][C][=Ring2][Ring2][=Branch1][NH1][Ring2][Ring2][O]
InChI: InChI=1S/C20H26N10O12P2.C19H27N5O14P2/c21-16-14-17(24-5-23-16)29(6-25-14)12-1-8(31)10(40-12)3-39-44(36,37)42-9-2-13(41-11(9)4-38-43(33,34)35)30-7-26-15-18(30)27-20(22)28-19(15)32;1-9-6-24(19(28)22-17(9)26)16-5-11(13(37-16)8-34-39(29,30)31)38-40(32,33)35-7-12-10(25)4-15(36-12)23-3-2-14(20)21-18(23)27/h5-13,31H,1-4H2,(H,36,37)(H2,21,23,24)(H2,33,34,35)(H3,22,27,28,32);2-3,6,10-13,15-16,25H,4-5,7-8H2,1H3,(H,32,33)(H2,20,21,27)(H,22,26,28)(H2,29,30,31)/t8-,9-,10+,11+,12+,13+;10-,11-,12+,13+,15+,16+/m00/s1
Topological polar surface area: 585.0
The molecule is a primary alcohol that is isopentane substituted by a hydroxy group at position 1. It has a role as a Saccharomyces cerevisiae metabolite. It is an alkyl alcohol and a primary alcohol. It derives from a hydride of an isopentane.
IUPAC name: 2-methylbutan-1-ol
SMILES: CCC(C)CO
SELFIES: [C][C][C][Branch1][C][C][C][O]
InChI: InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3
Topological polar surface area: 20.2
XLogP: 1.2
The molecule is a non-proteinogenic L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens is replaced by a 5-tert-butyl-3-hydroxy-isooxazol-4-yl group. It has a role as a metabolite. It is a member of isoxazoles and a non-proteinogenic L-alpha-amino acid.
IUPAC name: (2S)-2-amino-3-(5-tert-butyl-3-oxo-1,2-oxazol-4-yl)propanoic acid
SMILES: CC(C)(C)c1onc(O)c1C[C@H](N)C(=O)O
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][O][N][=C][Branch1][C][O][C][=Ring1][=Branch1][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/t6-/m0/s1
Topological polar surface area: 102.0
XLogP: -1.9
The molecule is a sphingomyelin d18:1 in which the acyl group specified is tridecanoyl. It has a role as a mouse metabolite. It derives from a tridecanoic acid.
IUPAC name: [(E,2S,3R)-3-hydroxy-2-(tridecanoylamino)octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)N=C(O)CCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][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][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C36H73N2O6P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-35(39)34(33-44-45(41,42)43-32-31-38(3,4)5)37-36(40)30-28-26-24-22-17-15-13-11-9-7-2/h27,29,34-35,39H,6-26,28,30-33H2,1-5H3,(H-,37,40,41,42)/b29-27+/t34-,35+/m0/s1
Topological polar surface area: 108.0
XLogP: 10.7
The molecule is an amino acid amide resulting from the formal condensation of the carboxy group of L-glutamine with ammonia. It is an amino acid amide, a L-glutamine derivative and a dicarboxylic acid diamide.
IUPAC name: (2S)-2-aminopentanediamide
SMILES: N=C(O)CC[C@H](N)C(=N)O
SELFIES: [N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=N][O]
InChI: InChI=1S/C5H11N3O2/c6-3(5(8)10)1-2-4(7)9/h3H,1-2,6H2,(H2,7,9)(H2,8,10)/t3-/m0/s1
Topological polar surface area: 112.0
XLogP: -1.5
The molecule is a carboxybiphenyl that is [biphenyl]-3-carboxylic acid carrying a (2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}ethyl)nitrilo group at the 3' position. A selective beta3-adrenergic receptor agonist currently in clinical development for the treatment of overactive bladder and irritable bowel syndrome. It has a role as a beta-adrenergic agonist. It is a secondary alcohol, a substituted aniline, a member of monochlorobenzenes, a secondary amino compound and a carboxybiphenyl.
IUPAC name: 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid
SMILES: O=C(O)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][Branch2][Ring1][P][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C23H23ClN2O3/c24-20-8-2-6-18(13-20)22(27)15-25-10-11-26-21-9-3-5-17(14-21)16-4-1-7-19(12-16)23(28)29/h1-9,12-14,22,25-27H,10-11,15H2,(H,28,29)/t22-/m0/s1
Topological polar surface area: 81.6
XLogP: 1.8
The molecule is an azetidinecarboxylic acid that is the parent of the class of mugineic acids. It is a conjugate acid of a mugineate(2-) and a mugineate(1-).
IUPAC name: (2S)-1-[(2S,3S)-3-carboxy-3-[[(3S)-3-carboxy-3-hydroxypropyl]amino]-2-hydroxypropyl]azetidine-2-carboxylic acid
SMILES: O=C(O)[C@@H](NCC[C@H](O)C(=O)O)[C@@H](O)CN1CC[C@H]1C(=O)O
SELFIES: [O][=C][Branch1][C][O][C@@H1][Branch1][=N][N][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][N][C][C][C@H1][Ring1][Ring2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/t6-,7-,8-,9-/m0/s1
Topological polar surface area: 168.0
XLogP: -6.7
The molecule is an amino heptasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups. It is a glucosamine oligosaccharide and an amino heptasaccharide.
IUPAC name: N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)O)[C@@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][O][C@@H1][Ring1][N][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch2][=C][O][C@@H1][O][C@H1][Branch2][Ring2][=C][C][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][=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@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@@H1][Ring2][Branch1][N][O][C@@H1][Ring2][#Branch1][Branch1][O]
InChI: InChI=1S/C50H84N4O36/c1-12(61)51-23-34(72)39(20(9-59)79-44(23)77)86-47-26(54-15(4)64)35(73)40(21(10-60)84-47)87-48-38(76)41(88-50-43(37(75)30(68)19(8-58)83-50)90-46-25(53-14(3)63)33(71)28(66)17(6-56)81-46)31(69)22(85-48)11-78-49-42(36(74)29(67)18(7-57)82-49)89-45-24(52-13(2)62)32(70)27(65)16(5-55)80-45/h16-50,55-60,65-77H,5-11H2,1-4H3,(H,51,61)(H,52,62)(H,53,63)(H,54,64)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44?,45+,46+,47+,48+,49+,50-/m1/s1
Topological polar surface area: 621.0
XLogP: -13.8
The molecule is a phenylpropanoid that is an analogue of eugenol in which an isopropoxy group replaces the methoxy group. It derives from a catechol.
IUPAC name: 2-propan-2-yloxy-4-prop-2-enylphenol
SMILES: C=CCc1ccc(O)c(OC(C)C)c1
SELFIES: [C][=C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring1][O]
InChI: InChI=1S/C12H16O2/c1-4-5-10-6-7-11(13)12(8-10)14-9(2)3/h4,6-9,13H,1,5H2,2-3H3
Topological polar surface area: 29.5
XLogP: 2.8
The molecule is a C76 mycolic acid having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C24 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid and a hydroxy fatty acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]tetracosanoate.
IUPAC name: (2R)-2-[(1R)-1-hydroxy-18-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]octadecyl]tetracosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C76H148O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-28-32-36-40-48-54-60-66-74(76(78)79)75(77)67-61-55-49-41-37-33-29-25-27-31-35-39-45-51-57-63-71-69-73(71)65-59-53-47-43-42-46-52-58-64-72-68-70(72)62-56-50-44-38-34-30-26-20-18-16-14-12-10-8-6-4-2/h70-75,77H,3-69H2,1-2H3,(H,78,79)/t70?,71?,72?,73?,74-,75-/m1/s1
Topological polar surface area: 57.5
XLogP: 36.5
The molecule is a galloyl-beta-D-glucose compound having two galloyl groups in the 1- and 6-positions. It has a role as a metabolite. It is a gallate ester and a galloyl beta-D-glucose.
IUPAC name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES: O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1
SELFIES: [O][=C][Branch2][Ring2][N][O][C][C@H1][O][C@@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2]
InChI: InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16+,17-,20+/m1/s1
Topological polar surface area: 244.0
XLogP: -0.8