introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a C-glycosyl compound consisting of a beta-glucosyl residue having a (4-chloro-3-{4-[(3S)-tetrahydrofuran-3-yloxy]benzyl}phenyl group at the anomeric centre. A sodium-glucose co-transporter 2 inhibitor used as an adjunct to diet and exercise to improve glycemic control in adults with type 2 diabetes mellitus. It has a role as a sodium-glucose transport protein subtype 2 inhibitor and a hypoglycemic agent. It is a C-glycosyl compound, an aromatic ether, a tetrahydrofuryl ether and a member of monochlorobenzenes.
IUPAC name: (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring2][Ring1][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][O][C@H1][C][C][O][C][Ring1][Branch1][C][=C][Ring1][N][=C][Ring2][Ring1][Ring2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][N][O]
InChI: InChI=1S/C23H27ClO7/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25-28H,7-9,11-12H2/t17-,19+,20+,21-,22+,23-/m0/s1
Topological polar surface area: 109.0
XLogP: 2.0
The molecule is a polyazaalkane that is spermidine in which the amino hydrogen at postion 4 is replaced by a 3-aminopropyl group It has a role as a bacterial metabolite. It is a polyazaalkane, a primary amino compound and a tertiary amino compound. It derives from a spermidine. It is a conjugate acid of a N(4)-aminopropylspermidine(4+).
IUPAC name: N',N'-bis(3-aminopropyl)butane-1,4-diamine
SMILES: NCCCCN(CCCN)CCCN
SELFIES: [N][C][C][C][C][N][Branch1][Branch1][C][C][C][N][C][C][C][N]
InChI: InChI=1S/C10H26N4/c11-5-1-2-8-14(9-3-6-12)10-4-7-13/h1-13H2
Topological polar surface area: 81.3
XLogP: -1.1
The molecule is a hexatriacontapentaenoate that is the conjugate base of (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoic acid.
IUPAC name: (21Z,24Z,27Z,30Z,33Z)-hexatriaconta-21,24,27,30,33-pentaenoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=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][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C36H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-35H2,1H3,(H,37,38)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 40.1
XLogP: 14.9
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 6-azauridine 5'-monophosphate. Major species at pH 7.3. It has a role as an antineoplastic agent and an EC 4.1.1.23 (orotidine-5'-phosphate decarboxylase) inhibitor. It is a conjugate base of a 6-azauridine 5'-monophosphate.
IUPAC name: [(2R,3S,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: O=c1nc([O-])cnn1[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
SELFIES: [O][=C][N][=C][Branch1][C][O-1][C][=N][N][Ring1][#Branch1][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O]
InChI: InChI=1S/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/p-2/t3-,5-,6-,7-/m1/s1
Topological polar surface area: 184.0
XLogP: -3.9
The molecule is a silyl ester obtained by replacing the hydrogen of the carboxy group of nonanoic acid by a trimethylsilyl group. It derives from a nonanoic acid.
IUPAC name: trimethylsilyl nonanoate
SMILES: CCCCCCCCC(=O)O[Si](C)(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][Si][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C12H26O2Si/c1-5-6-7-8-9-10-11-12(13)14-15(2,3)4/h5-11H2,1-4H3
Topological polar surface area: 26.3
The molecule is a disaccharide derivative isolated from the stems of Albizia julibrissin that exhibits antioxidant activity. It has a role as a metabolite and a radical scavenger. It is a disaccharide derivative, a beta-D-glucoside, a benzoate ester and a member of methoxybenzenes. It derives from a 3,4,5-trimethoxyphenol.
IUPAC name: [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trimethoxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
SMILES: COc1cc(C(=O)OC[C@@]2(O)CO[C@@H](O[C@H]3[C@H](Oc4cc(OC)c(OC)c(OC)c4)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch2][Branch1][S][C][=Branch1][C][=O][O][C][C@@][Branch1][C][O][C][O][C@@H1][Branch2][Ring2][O][O][C@H1][C@H1][Branch2][Ring1][=Branch1][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch1][O][C@@H1][Ring2][Ring1][=C][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][O][O]
InChI: InChI=1S/C29H38O17/c1-37-15-6-13(7-16(38-2)20(15)31)26(35)42-11-29(36)12-43-28(25(29)34)46-24-22(33)21(32)19(10-30)45-27(24)44-14-8-17(39-3)23(41-5)18(9-14)40-4/h6-9,19,21-22,24-25,27-28,30-34,36H,10-12H2,1-5H3/t19-,21-,22+,24-,25+,27-,28+,29-/m1/s1
Topological polar surface area: 231.0
XLogP: -0.3
The molecule is a retinoid glucuronide anion that is the conjugate base of 1-O-(5,6-epoxyretinoyl)-beta-D-glucuronic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a 1-O-(5,6-epoxyretinoyl)-beta-D-glucuronic acid.
IUPAC name: (2S,3S,4S,5R,6S)-6-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: CC(/C=C/C12OC1(C)CCCC2(C)C)=C\C=C\C(C)=C\C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch2][Ring1][Branch1][/C][=C][/C][O][C][Ring1][Ring1][Branch1][C][C][C][C][C][C][Ring1][Branch2][Branch1][C][C][C][=C][\C][=C][\C][Branch1][C][C][=C][\C][=Branch1][C][=O][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O]
InChI: InChI=1S/C26H36O9/c1-15(10-13-26-24(3,4)11-7-12-25(26,5)35-26)8-6-9-16(2)14-17(27)33-23-20(30)18(28)19(29)21(34-23)22(31)32/h6,8-10,13-14,18-21,23,28-30H,7,11-12H2,1-5H3,(H,31,32)/p-1/b9-6+,13-10+,15-8+,16-14+/t18-,19-,20+,21-,23+,25?,26?/m0/s1
Topological polar surface area: 149.0
XLogP: 4.1
The molecule is a glucopyranose having D-configuration. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a D-glucose and a glucopyranose.
IUPAC name: (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILES: OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1
Topological polar surface area: 110.0
XLogP: -2.6
The molecule is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
IUPAC name: 2-hydroxy-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]henicosanamide
SMILES: CCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCC(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][=Branch1][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][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C44H85NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-26-29-32-38(48)43(52)45-36(34-53-44-42(51)41(50)40(49)39(33-46)54-44)37(47)31-28-25-22-20-17-18-21-24-27-30-35(2)3/h28,31,35-42,44,46-51H,4-27,29-30,32-34H2,1-3H3,(H,45,52)/b31-28+/t36-,37+,38?,39+,40+,41-,42+,44+/m0/s1
Topological polar surface area: 169.0
XLogP: 12.4
The molecule is a flavonoid oxoanion obtained by deprotonation of the hydroxy group at position 7 of calycosin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antioxidant and a metabolite. It is a conjugate base of a calycosin.
IUPAC name: 5-(7-hydroxy-4-oxochromen-3-yl)-2-methoxyphenolate
SMILES: COc1ccc(-c2coc3cc([O-])ccc3c2=O)cc1O
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][O][C][=C][C][Branch1][C][O-1][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][C][O]
InChI: InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3/p-1
Topological polar surface area: 78.8
XLogP: 3.1
The molecule is a polyprenyl glycosyl phosphate consisting of beta-D-arabinofuranose attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of a trans,octacis-decaprenylphospho-beta-D-arabinofuranose(1-).
IUPAC name: [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
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][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][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O]
InChI: InChI=1S/C55H91O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-58H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54+,55+/m1/s1
Topological polar surface area: 126.0
XLogP: 15.7
The molecule is a 1,2,4-triazine compound having oxo-substituents at the 3- and 5-positions. It has a role as an antimetabolite. It is a member of 1,2,4-triazines and a nucleobase analogue.
IUPAC name: 2H-1,2,4-triazine-3,5-dione
SMILES: Oc1cnnc(O)n1
SELFIES: [O][C][=C][N][=N][C][Branch1][C][O][=N][Ring1][#Branch1]
InChI: InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)
Topological polar surface area: 70.6
XLogP: -0.6
The molecule is a member of the class of oxanes isolated from the Mediterranean bryozoan Myriapora truncata and has been shown to exhibit inhibitory activity against murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is a member of oxanes, a secondary alcohol, an epoxide, a primary alcohol, a beta-hydroxy ketone and a lactol. It derives from a polyketide.
IUPAC name: (2R,3S)-1-[(3R,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]propan-1-one
SMILES: C/C=C\[C@H](C)[C@H]1O[C@]1(C)[C@@H](O)[C@@H](CO)C(=O)[C@@H]1COC(O)(CC)C[C@@H]1O
SELFIES: [C][/C][=C][\C@H1][Branch1][C][C][C@H1][O][C@][Ring1][Ring1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][C@@H1][C][O][C][Branch1][C][O][Branch1][Ring1][C][C][C][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C19H32O7/c1-5-7-11(3)17-18(4,26-17)16(23)12(9-20)15(22)13-10-25-19(24,6-2)8-14(13)21/h5,7,11-14,16-17,20-21,23-24H,6,8-10H2,1-4H3/b7-5-/t11-,12-,13+,14-,16-,17+,18+,19?/m0/s1
Topological polar surface area: 120.0
XLogP: 0.3
The molecule is an amino disaccharide consisting of N-acetyl-beta-D-glucosamine with an N-acetyl-beta-D-galactosaminyl residue atached at the 3-position. It is an amino disaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)O)[C@H](O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][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][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)11(23)7(3-19)28-16(9)29-14-10(18-6(2)22)15(26)27-8(4-20)12(14)24/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12-,13-,14-,15-,16+/m1/s1
Topological polar surface area: 207.0
XLogP: -4.2
The molecule is a tetradecanoate ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of 2-naphthol. It has a role as a chromogenic compound. It is a tetradecanoate ester, a member of naphthalenes and an aromatic ester. It derives from a 2-naphthol.
IUPAC name: naphthalen-2-yl tetradecanoate
SMILES: CCCCCCCCCCCCCC(=O)Oc1ccc2ccccc2c1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C24H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-17-24(25)26-23-19-18-21-15-13-14-16-22(21)20-23/h13-16,18-20H,2-12,17H2,1H3
Topological polar surface area: 26.3
XLogP: 9.0
The molecule is a 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate in which both stereocentres have R configuration. It is a cGMP-activated K+ channel blocker. It has a role as a potassium channel blocker. It is a conjugate base of an ent-diltiazem(1+). It is an enantiomer of a diltiazem.
IUPAC name: [(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
SMILES: COc1ccc([C@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][C][C@H1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][C@H1][Ring1][P][O][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][O]
InChI: InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m0/s1
Topological polar surface area: 84.4
XLogP: 3.1
The molecule is a hydroxydocosapentaenoic acid that is (4Z,7Z,10Z,13Z,15E)-docosapentaenoic acid in which the hydroxy group is located at the 17S-position. The 17S-oxygenated product of omega-6-DPA which possesses anti-inflammatory activity. It has a role as a human xenobiotic metabolite. It is a hydroxydocosapentaenoic acid and a secondary allylic alcohol.
IUPAC name: (4Z,7Z,10Z,13Z,15E,17S)-17-hydroxydocosa-4,7,10,13,15-pentaenoic acid
SMILES: CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCC(=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][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H34O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h5-8,11-14,16,19,21,23H,2-4,9-10,15,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,19-16+/t21-/m0/s1
Topological polar surface area: 57.5
XLogP: 5.6
The molecule is a chondramide that is chondramide C in which the pro-S hydrogen at position 2 of the beta-tyrosine residue is replaced by a methoxy group. It is produced by strains of the myxobacterium, Chondromyces crocatus. It has a role as a bacterial metabolite and an antineoplastic agent. It is a chondramide, a member of indoles and a member of phenols.
IUPAC name: (3S,4S,7R,10S,13S,15E,17R,18R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone
SMILES: CO[C@@H]1C(=O)O[C@H](C)[C@H](C)/C=C(\C)C[C@H](C)C(O)=N[C@@H](C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(O)=N[C@H]1c1ccc(O)cc1
SELFIES: [C][O][C@@H1][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C@H1][Branch1][C][C][/C][=C][Branch1][C][\C][C][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][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][Ring2][Ring2][=Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C36H46N4O7/c1-20-16-21(2)24(5)47-36(45)32(46-7)31(25-12-14-27(41)15-13-25)39-34(43)30(18-26-19-37-29-11-9-8-10-28(26)29)40(6)35(44)23(4)38-33(42)22(3)17-20/h8-16,19,21-24,30-32,37,41H,17-18H2,1-7H3,(H,38,42)(H,39,43)/b20-16+/t21-,22+,23+,24-,30-,31+,32+/m1/s1
Topological polar surface area: 150.0
XLogP: 4.3
The molecule is a dipeptide comprising in sequence alpha-aspartyl and beta-alanyl residues, to the nitrogen of the aspartyl residue of which are linked both a methyl group and a 7-nitro-2,1,3-benzoxadiazol-4-yl moiety. It has a role as a peptide probe.
IUPAC name: (3S)-4-(2-carboxyethylamino)-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid
SMILES: CN(c1ccc([N+](=O)[O-])c2nonc12)[C@@H](CC(=O)O)C(O)=NCCC(=O)O
SELFIES: [C][N][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][O][N][=C][Ring1][N][Ring1][Branch1][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H15N5O8/c1-18(9(6-11(22)23)14(24)15-5-4-10(20)21)7-2-3-8(19(25)26)13-12(7)16-27-17-13/h2-3,9H,4-6H2,1H3,(H,15,24)(H,20,21)(H,22,23)/t9-/m0/s1
Topological polar surface area: 192.0
XLogP: -0.5
The molecule is an organophosphate insecticide, a dialkyl phosphate and a dichlorobenzene. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical.
IUPAC name: [(E)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] dimethyl phosphate
SMILES: COP(=O)(OC)O/C(=C/Cl)c1ccc(Cl)cc1Cl
SELFIES: [C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][/C][=Branch1][Ring1][=C][/Cl][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C10H10Cl3O4P/c1-15-18(14,16-2)17-10(6-11)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3/b10-6+
Topological polar surface area: 44.8
XLogP: 2.4
The molecule is a member of the class of isoxazoles that is L-alanine in which one of the methyl hydrogens is replaced by a 5-oxoisoxazolin-4-yl group. It has a role as a plant metabolite. It is a member of isoxazoles, a non-proteinogenic L-alpha-amino acid and a L-alanine derivative. It is a tautomer of a 3-(5-oxoisoxazolin-4-yl)-L-alanine zwitterion.
IUPAC name: (2S)-2-amino-3-(5-oxo-2H-1,2-oxazol-4-yl)propanoic acid
SMILES: N[C@@H](Cc1c[nH]oc1=O)C(=O)O
SELFIES: [N][C@@H1][Branch1][#Branch2][C][C][=C][NH1][O][C][Ring1][Branch1][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H8N2O4/c7-4(5(9)10)1-3-2-8-12-6(3)11/h2,4,8H,1,7H2,(H,9,10)/t4-/m0/s1
Topological polar surface area: 102.0
XLogP: -3.0
The molecule is a member of the class of lipid As in which the 4' phosphate group of lipid A is replaced by 2-aminoethyl diphosphate. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a lipid A 4'-(2-aminoethyl diphosphate)(3-).
IUPAC name: [(2R,3S,4R,5R,6R)-2-[[(2R,3R,4R,5S,6R)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-phosphonooxyoxan-4-yl] (3R)-3-hydroxytetradecanoate
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](N=C(O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](N=C(O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(=O)(O)OP(=O)(O)OCCN
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch2][Ring2][Branch1][N][=C][Branch1][C][O][C][C@@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch2][=Branch1][Branch2][O][C][C@H1][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Ring2][Ring2][=N][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][#Branch1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C96H184N3O28P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(106)120-80(66-60-54-48-42-35-29-23-17-11-5)74-88(108)124-94-90(99-84(104)73-79(65-59-53-47-41-34-28-22-16-10-4)119-85(105)67-61-55-49-43-36-30-24-18-12-6)95(121-81(75-100)92(94)125-130(115,116)127-129(113,114)118-70-69-97)117-76-82-91(109)93(123-87(107)72-78(102)64-58-52-46-40-33-27-21-15-9-3)89(96(122-82)126-128(110,111)112)98-83(103)71-77(101)63-57-51-45-39-32-26-20-14-8-2/h77-82,89-96,100-102,109H,7-76,97H2,1-6H3,(H,98,103)(H,99,104)(H,113,114)(H,115,116)(H2,110,111,112)/t77-,78-,79-,80-,81-,82-,89-,90-,91-,92-,93-,94-,95-,96-/m1/s1
Topological polar surface area: 467.0
XLogP: 22.6
The molecule is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA; major species at pH 7.3. It is a conjugate base of a (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(2S,6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: C[C@H](CCC[C@H](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-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
SELFIES: [C][C@H1][Branch2][#Branch1][=C][C][C][C][C@H1][Branch1][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][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1
Topological polar surface area: 461.0
XLogP: -0.5