introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a withanolide saponin that consists of withaferin A attached to a alpha-L-rhamnopyranosyl(1->4)-beta-D-glucopyranosyl residue via a glycosidic linkage. Isolated from the aerial parts of Physalis longifolia, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a withanolide saponin, a 4-hydroxy steroid, a disaccharide derivative, a delta-lactone, an ergostanoid and an epoxy steroid. It derives from a withaferin A.
IUPAC name: (1S,2R,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-5-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
SMILES: CC1=C(CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
SELFIES: [C][C][=C][Branch2][Ring2][#Branch2][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Ring2][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][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring2][=N][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C@H1][O][C@][Ring1][Ring1][C@@H1][Branch1][C][O][C][=C][C][=Branch1][C][=O][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C][C][Ring2][Branch1][=Branch1]
InChI: InChI=1S/C40H58O15/c1-16-12-24(17(2)21-6-7-22-19-13-28-40(55-28)27(43)9-8-26(42)39(40,5)23(19)10-11-38(21,22)4)52-35(49)20(16)15-50-36-33(48)31(46)34(25(14-41)53-36)54-37-32(47)30(45)29(44)18(3)51-37/h8-9,17-19,21-25,27-34,36-37,41,43-48H,6-7,10-15H2,1-5H3/t17-,18-,19-,21+,22-,23-,24+,25+,27-,28+,29-,30+,31+,32+,33+,34+,36+,37-,38+,39-,40+/m0/s1
Topological polar surface area: 234.0
XLogP: 0.0
The molecule is an organic anion that is the conjugate base of (4S)-2,3-dehydroleucopelargonidin, obtained by deprotonation of the 3-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (4S)-2,3-dehydroleucopelargonidin.
IUPAC name: (4S)-3,4,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-5-olate
SMILES: [O-]c1ccc(C2=C(O)[C@@H](O)c3c(O)cc(O)cc3O2)cc1
SELFIES: [O-1][C][=C][C][=C][Branch2][Ring1][O][C][=C][Branch1][C][O][C@@H1][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][Ring1][=C][C][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13,16-20H/p-1/t13-/m0/s1
Topological polar surface area: 113.0
XLogP: 1.8
The molecule is zwitterionic form of 3-aminoisobutyric acid arising from migration of a proton from the carboxy group to the amino group; major species at pH 7.3. It is a conjugate acid of a 3-aminoisobutyrate. It is a tautomer of a 3-aminoisobutyric acid.
IUPAC name: 3-azaniumyl-2-methylpropanoate
SMILES: CC(CN)C(=O)O
SELFIES: [C][C][Branch1][Ring1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
Topological polar surface area: 67.8
XLogP: -2.3
The molecule is an amino disaccharide consisting of N-acetylgalactosamine having an alpha-D-galactosyl residue at the 3-position It is an amino disaccharide and a D-Galp-(1->3)-D-GalpNAc.
IUPAC name: N-[(3R,4R,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][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][O]
InChI: InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13?,14-/m1/s1
Topological polar surface area: 198.0
XLogP: -4.2
The molecule is a monoterpene glycoside with formula C30H32O13, originally isolated from Paeonia suffruticosa. It has a role as a plant metabolite and a radical scavenger. It is a 4-hydroxybenzoate ester, a bridged compound, a cyclic acetal, a lactol, a monoterpene glycoside, an O-acyl carbohydrate and an alpha-D-glucoside.
IUPAC name: [(1R,2S,3R,5R,6R,8S)-3-[(2R,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate
SMILES: C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@][C][C@@][Branch1][C][O][O][C@@H1][Branch1][Ring2][O][Ring1][#Branch1][C@][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Ring2][Ring1][C][C][C@@][Ring1][#C][Ring2][Ring1][=Branch1][O][C@H1][O][C@H1][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C30H32O13/c1-27-13-29(37)19-11-30(27,28(19,26(42-27)43-29)14-39-24(36)16-7-9-17(31)10-8-16)41-25-22(34)21(33)20(32)18(40-25)12-38-23(35)15-5-3-2-4-6-15/h2-10,18-22,25-26,31-34,37H,11-14H2,1H3/t18-,19-,20-,21+,22-,25-,26-,27+,28+,29-,30+/m1/s1
Topological polar surface area: 191.0
XLogP: 0.3
The molecule is a cyclohexanecarboxylate ester that consists of 4-(2-carboxyethyl)phenyl cyclohexanecarboxylate bearing an aminomethyl substituent at the 4-position. It has a role as an anti-ulcer drug. It is a tautomer of a cetraxate zwitterion.
IUPAC name: 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid
SMILES: NCC1CCC(C(=O)Oc2ccc(CCC(=O)O)cc2)CC1
SELFIES: [N][C][C][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][O][C][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)
Topological polar surface area: 89.6
XLogP: -0.4
The molecule is a member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted by an amino group at position 2 and by a phenyl group at position 5. A central nervous system stimulant, it was used to treat hyperactivity disorders in children, but withdrawn from use following reports of serious hepatotoxicity. It has a role as a central nervous system stimulant.
IUPAC name: 2-amino-5-phenyl-1,3-oxazol-4-one
SMILES: N=C1N=C(O)C(c2ccccc2)O1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N]
InChI: InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)
Topological polar surface area: 64.7
XLogP: 0.9
The molecule is an inorganic sodium salt of formula Na3VO4 containing the tetrahedral VO4(3-) It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It contains a vanadate(3-).
IUPAC name: trisodium;trioxido(oxo)vanadium
SMILES: [Na+].[Na+].[Na+].[O-].[O-].[O-].[O].[V]
SELFIES: [Na+1].[Na+1].[Na+1].[O-1].[O-1].[O-1].[OH0].[V]
InChI: InChI=1S/3Na.4O.V/q3*+1;;3*-1;
Topological polar surface area: 86.2
The molecule is a proanthocyanidin isolated form Ephedra sinica. It has a role as a plant metabolite. It is a proanthocyanidin and a hydroxyflavan.
IUPAC name: (1S,5R,6R,13S)-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19-tetrol
SMILES: Oc1ccc([C@H]2Oc3c(c(O)cc4c3[C@H]3C[C@](c5ccc(O)cc5)(Oc5cc(O)cc(O)c53)O4)C[C@H]2O)cc1
SELFIES: [O][C][=C][C][=C][Branch2][Branch1][S][C@H1][O][C][=C][Branch2][Branch1][Ring1][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@H1][C][C@][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Branch2][Ring1][Ring1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][Ring2][Ring1][Ring1][O][Ring2][Ring1][=Branch1][C][C@H1][Ring2][Ring1][#C][O][C][=C][Ring2][Ring2][=Branch1]
InChI: InChI=1S/C30H24O9/c31-16-5-1-14(2-6-16)28-23(36)11-19-21(34)12-25-27(29(19)37-28)20-13-30(39-25,15-3-7-17(32)8-4-15)38-24-10-18(33)9-22(35)26(20)24/h1-10,12,20,23,28,31-36H,11,13H2/t20-,23+,28+,30-/m0/s1
Topological polar surface area: 149.0
XLogP: 4.1
The molecule is an N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group. It has a role as a metabolite. It derives from a glycine.
IUPAC name: 2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid
SMILES: C/C=C(\C)C(O)=NCC(=O)O
SELFIES: [C][/C][=C][Branch1][C][\C][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
Topological polar surface area: 66.4
XLogP: 0.3
The molecule is an organochlorine insecticide, an organochlorine acaricide, an organofluorine insecticide, an organofluorine acaricide, a member of monochlorobenzenes, a nitrile, a member of (trifluoromethyl)benzenes and an aromatic ether. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It derives from a valine.
IUPAC name: [cyano-(3-phenoxyphenyl)methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
SMILES: CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
SELFIES: [C][C][Branch1][C][C][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N]
InChI: InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3
Topological polar surface area: 71.4
XLogP: 7.7
The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of 15alpha-stemmadenine. The major species at pH 7.3. It is a conjugate acid of a 15alpha-stemmadenine.
IUPAC name: methyl (1S,2S,16E)-16-ethylidene-2-(hydroxymethyl)-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
SMILES: C/C=C1/CN2CCC3=C([NH2+]c4ccccc43)[C@@](CO)(C(=O)OC)[C@H]1CC2
SELFIES: [C][/C][=C][/C][N][C][C][C][=C][Branch1][N][NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C@@][Branch1][Ring1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C21H26N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,17,22,24H,8-13H2,1-2H3/p+1/b14-3-/t17-,21-/m0/s1
Topological polar surface area: 66.8
XLogP: 1.8
The molecule is a 2-carboxyacyl CoA(5-) arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 2-carboxylauroyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-carboxylauroyl-CoA.
IUPAC name: 2-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanylcarbonyl]dodecanoate
SMILES: CCCCCCCCCCC(C(=O)[O-])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][Branch1][=Branch1][C][=Branch1][C][=O][O-1][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/C34H58N7O19P3S/c1-4-5-6-7-8-9-10-11-12-21(32(46)47)33(48)64-16-15-36-23(42)13-14-37-30(45)27(44)34(2,3)18-57-63(54,55)60-62(52,53)56-17-22-26(59-61(49,50)51)25(43)31(58-22)41-20-40-24-28(35)38-19-39-29(24)41/h19-22,25-27,31,43-44H,4-18H2,1-3H3,(H,36,42)(H,37,45)(H,46,47)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/p-5/t21?,22-,25-,26-,27+,31-/m1/s1
Topological polar surface area: 440.0
XLogP: -0.4
The molecule is a member of the class of 1,2,4-triazines that is 1,2,4-triazin-5(4H)-one substituted by an amino group at position 4, a methyl group at position 3 and a phenyl group at position 6. It has a role as an environmental contaminant, a xenobiotic and a herbicide.
IUPAC name: 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one
SMILES: Cc1nnc(-c2ccccc2)c(=O)n1N
SELFIES: [C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N][N]
InChI: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
Topological polar surface area: 71.0
XLogP: 0.7
The molecule is a member of the class of pyrazoles that is 1,3-dimethylpyrazole which is substituted at positions 4 and 5 by 2,4-dichlorobenzoyl and 2-oxo-2-phenylethoxy groups, respectively. A pro-herbicide (for the corresponding 5-hydroxypyrazole), it is used as a pre- or post-emergence herbicide for the control of annual and perennial weeds in rice. It has a role as a proherbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a member of acetophenones, a member of pyrazoles and a dichlorobenzene.
IUPAC name: 2-[4-(2,4-dichlorobenzoyl)-2,5-dimethylpyrazol-3-yl]oxy-1-phenylethanone
SMILES: Cc1nn(C)c(OCC(=O)c2ccccc2)c1C(=O)c1ccc(Cl)cc1Cl
SELFIES: [C][C][=N][N][Branch1][C][C][C][Branch1][#C][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C20H16Cl2N2O3/c1-12-18(19(26)15-9-8-14(21)10-16(15)22)20(24(2)23-12)27-11-17(25)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
Topological polar surface area: 61.2
XLogP: 3.7
The molecule is the furanose form of D-ribose 5-phosphate. It derives from a D-ribofuranose. It is a conjugate acid of a D-ribofuranose 5-phosphate(2-).
IUPAC name: [(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O]
InChI: InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1
Topological polar surface area: 137.0
XLogP: -3.6
The molecule is a hydrochloride salt that is obtained by reaction of vanoxerine with two equivalents of hydrogen chloride. Potent, competitive inhibitor of dopamine uptake (Ki = 1 nM for inhibition of striatal dopamine uptake). Has > 100-fold lower affinity for the noradrenalin and 5-HT uptake carriers. Also a potent sigma ligand (IC50 = 48 nM). Centrally active following systemic administration. It has a role as a dopamine uptake inhibitor. It contains a vanoxerine(2+).
IUPAC name: 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;dihydrochloride
SMILES: Cl.Cl.Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
SELFIES: [Cl].[Cl].[F][C][=C][C][=C][Branch2][Ring2][Branch2][C][Branch2][Ring1][=Branch2][O][C][C][N][C][C][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][S]
InChI: InChI=1S/C28H32F2N2O.2ClH/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23;;/h1-3,5-6,8-15,28H,4,7,16-22H2;2*1H
Topological polar surface area: 15.7
The molecule is a straight-chain saturated fatty acid anion that is the conjugate base of margaric acid, obtained by deprotonation of the carboxy group. It has a role as a mammalian metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion and a fatty acid anion 17:0. It is a conjugate base of a heptadecanoic acid.
IUPAC name: heptadecanoate
SMILES: CCCCCCCCCCCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)/p-1
Topological polar surface area: 40.1
XLogP: 7.6
The molecule is a cobyrinic acid a,c diamide. It has a role as a mouse metabolite. It is a conjugate acid of a cob(I)yrinate a,c diamide(5-).
IUPAC name: 3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-2,7-bis(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxyethyl)-18-(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoic acid;cobalt
SMILES: CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(=O)O)[C@H]5CC(=O)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=O)O)[C@@](C)(CC([NH-])=O)[C@@H]3CCC(=O)O)C(C)(C)[C@@H]2CCC(=O)O.[Co]
SELFIES: [C][C][=C][N][=C][Branch2][#Branch1][=C][C][=C][N][=C][Branch2][Branch1][S][C][Branch1][C][C][=C][N][C@@][Branch1][C][C][Branch2][Ring1][N][C@@H1][N][=C][Ring1][P][C@][Branch1][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][Ring1][O][C][C][=Branch1][C][=O][O][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C@@H1][Ring2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][O][C@@][Branch1][C][C][Branch1][#Branch1][C][C][Branch1][C][NH1-1][=O][C@@H1][Ring2][Ring2][O][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][Branch1][Branch2][C][C][C][=Branch1][C][=O][O].[Co]
InChI: InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1
Topological polar surface area: 311.0
The molecule is a boron-containing macrolide antibiotic that is isolated from Streptomyces antibioticus. It has a role as an antibacterial agent, an anti-HIV agent and a bacterial metabolite. It is a zwitterion, an organoboron compound, a macrolide antibiotic, an oxaspiro compound and a macrodiolide.
IUPAC name: [(2R)-1-[(1R)-1-[(1R,2R,5S,7Z,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethoxy]-3-methyl-1-oxobutan-2-yl]azanium
SMILES: CC(C)[C@@H]([NH3+])C(=O)O[C@H](C)[C@@H]1C/C=C\CC[C@H](O)C(C)(C)[C@@H]2CC[C@@H](C)[C@]3(O2)O[B-]24O[C@@H](C(=O)O1)[C@@]1(O[C@@H](CC[C@H]1C)C(C)(C)[C@H](O)CCC[C@@H]1C[C@H](OC(=O)[C@@H]3O2)[C@@H](C)O1)O4
SELFIES: [C][C][Branch1][C][C][C@@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C@@H1][C][/C][=C][\C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][C@@H1][Branch1][C][C][C@][Branch1][Ring2][O][Ring1][#Branch1][O][B-1][O][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring1][=Branch2][C@@][Branch2][Branch1][C][O][C@@H1][Branch1][#Branch1][C][C][C@H1][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][O][C][C][C][C@@H1][C][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C@@H1][Ring2][Ring1][#C][O][Ring2][Ring1][=N][C@@H1][Branch1][C][C][O][Ring1][O][O][Ring2][Ring1][P]
InChI: InChI=1S/C45H73BNO15/c1-24(2)36(47)39(50)54-27(5)30-16-12-11-13-17-32(48)42(7,8)34-21-19-26(4)45(57-34)38-41(52)56-31-23-29(53-28(31)6)15-14-18-33(49)43(9,10)35-22-20-25(3)44(58-35)37(40(51)55-30)59-46(60-38,61-44)62-45/h11-12,24-38,48-49H,13-23,47H2,1-10H3/q-1/p+1/b12-11-/t25-,26-,27-,28-,29-,30+,31+,32+,33-,34+,35+,36-,37+,38+,44+,45+,46?/m1/s1
Topological polar surface area: 212.0
The molecule is the (R)-enantiomer of 2,6-dimethylheptyl hydrogen sulfate. It is a conjugate acid of a (2R)-2,6-dimethylheptyl sulfate. It is an enantiomer of a (2S)-2,6-dimethylheptyl hydrogen sulfate.
IUPAC name: [(2R)-2,6-dimethylheptyl] hydrogen sulfate
SMILES: CC(C)CCC[C@@H](C)COS(=O)(=O)O
SELFIES: [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C9H20O4S/c1-8(2)5-4-6-9(3)7-13-14(10,11)12/h8-9H,4-7H2,1-3H3,(H,10,11,12)/t9-/m1/s1
Topological polar surface area: 72.0
XLogP: 2.7
The molecule is an organic heterotetracyclic compound consisting of a benzo[a]pyrimido[2,1,6-cd]pyrrolizine ring system having amino substituents at the 2- and 9-positions, trimethylsilyl substituents at the 5- and 7-positions and cyano substituents at the 3-, 4- and 8-postions.
IUPAC name: 3,13-diamino-5,9-bis(trimethylsilyl)-14,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene-4,10,12-tricarbonitrile
SMILES: C[Si](C)(C)c1cc2c(c(N)c1C#N)c1nc(N)c(C#N)c3c(C#N)c([Si](C)(C)C)c2n31
SELFIES: [C][Si][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][N][=C][Ring1][#Branch1][C][#N][C][=N][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][Si][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch2][N][Ring1][O][Ring2][Ring1][C]
InChI: InChI=1S/C22H23N7Si2/c1-30(2,3)15-7-11-16(17(26)12(15)8-23)22-28-21(27)14(10-25)18-13(9-24)20(31(4,5)6)19(11)29(18)22/h7H,26H2,1-6H3,(H2,27,28)
Topological polar surface area: 141.0
The molecule is the O-phospho derivative of L-histidinol. It has a role as an Escherichia coli metabolite. It derives from a L-histidinol. It is a conjugate acid of a L-histidinol phosphate(1-).
IUPAC name: [(2S)-2-amino-3-(1H-imidazol-5-yl)propyl] dihydrogen phosphate
SMILES: N[C@H](COP(=O)(O)O)Cc1cnc[nH]1
SELFIES: [N][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][=C][N][=C][NH1][Ring1][Branch1]
InChI: InChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/t5-/m0/s1
Topological polar surface area: 122.0
XLogP: -4.6
The molecule is an N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide in which both of the stereocentres have S configuration. It is a conjugate base of a (S,S)-formoterol(1+). It is an enantiomer of an arformoterol.
IUPAC name: N-[2-hydroxy-5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide
SMILES: COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(N=CO)c2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C@H1][Branch1][C][C][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring2][N][=C][O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m0/s1
Topological polar surface area: 90.8
XLogP: 1.8