introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is the R enantiomer of camphorsulfonate. It is a conjugate base of a (R)-camphorsulfonic acid. It is an enantiomer of a (S)-camphorsulfonate.
IUPAC name: [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
SMILES: CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)[O-])C(=O)C2
SELFIES: [C][C][Branch1][C][C][C@H1][C][C][C@][Ring1][=Branch1][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C][Ring1][N]
InChI: InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/p-1/t7-,10-/m0/s1
Topological polar surface area: 82.6
XLogP: 0.5
The molecule is a flavin mononucleotide that is 8-amino-8-demethylriboflavin in which the hydroxy hydrogen at position 5' of the ribitol fragment has been replaced by a phosphono group. It is a flavin mononucleotide and a ribitol phosphate. It derives from an 8-amino-8-demethylriboflavin. It is a conjugate acid of an 8-amino-8-demethylriboflavin 5'-phosphate(3-).
IUPAC name: [(2R,3S,4S)-5-(8-amino-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate
SMILES: Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1N
SELFIES: [C][C][=C][C][N][=C][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][=C][Ring1][Branch2][N][Branch2][Ring1][Branch2][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][N]
InChI: InChI=1S/C16H20N5O9P/c1-6-2-8-9(3-7(6)17)21(14-12(18-8)15(25)20-16(26)19-14)4-10(22)13(24)11(23)5-30-31(27,28)29/h2-3,10-11,13,22-24H,4-5,17H2,1H3,(H,20,25,26)(H2,27,28,29)/t10-,11+,13-/m0/s1
Topological polar surface area: 228.0
XLogP: -3.6
The molecule is a platinum coordination entity that is the cationic portion of triplatin tetranitrate. It has a role as an antineoplastic agent. It is a platinum coordination entity and an organic cation.
IUPAC name: azane;chloroplatinum(1+);hexane-1,6-diamine;platinum(2+)
SMILES: N.N.N.N.N.N.NCCCCCCN.NCCCCCCN.[Cl-].[Cl-].[Pt+2].[Pt+2].[Pt+2]
SELFIES: [N].[N].[N].[N].[N].[N].[N][C][C][C][C][C][C][N].[N][C][C][C][C][C][C][N].[Cl-1].[Cl-1].[Pt+2].[Pt+2].[Pt+2]
InChI: InChI=1S/2C6H16N2.2ClH.6H3N.3Pt/c2*7-5-3-1-2-4-6-8;;;;;;;;;;;/h2*1-8H2;2*1H;6*1H3;;;/q;;;;;;;;;;3*+2/p-2
Topological polar surface area: 110.0
The molecule is a 1,4-benzodiazepinone, an organochlorine compound and an organofluorine compound. It has a role as an anxiolytic drug. It derives from a monofluorobenzene and a diazepam.
IUPAC name: 7-chloro-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILES: CN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
SELFIES: [C][N][C][=Branch1][C][=O][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring2]
InChI: InChI=1S/C16H12ClFN2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3
Topological polar surface area: 32.7
XLogP: 2.8
The molecule is a diphenyldiazene compound having two amino substituents at the 2- and 4-positions and an aminosulphonyl substituent at the 4'-position. It was the first antibacterial drug, (introduced 1935) and the first of the sulfonamide antibiotics. It has a role as an antimicrobial agent and an antibacterial drug. It is a member of azobenzenes and a sulfonamide. It derives from a sulfanilamide.
IUPAC name: 4-[(2,4-diaminophenyl)diazenyl]benzenesulfonamide
SMILES: Nc1ccc(N=Nc2ccc(S(N)(=O)=O)cc2)c(N)c1
SELFIES: [N][C][=C][C][=C][Branch2][Ring1][Branch1][N][=N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][Branch1][C][N][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C12H13N5O2S/c13-8-1-6-12(11(14)7-8)17-16-9-2-4-10(5-3-9)20(15,18)19/h1-7H,13-14H2,(H2,15,18,19)
Topological polar surface area: 145.0
XLogP: 0.9
The molecule is a phosphatidylethanolamine 34:0 zwitterion in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. It is a tautomer of a 1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: 2-azaniumylethyl [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate
SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44)/t37-/m1/s1
Topological polar surface area: 139.0
XLogP: 13.5
The molecule is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxocholesta-4,24-dien-26-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxocholesta-4,24-dien-26-oyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(E,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: C/C(=C\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)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][=Branch2][Ring2][=Branch2][=C][\C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][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/C48H74N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h9,22,25-27,31-35,38-40,44,58-59H,7-8,10-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-4/b28-9+/t27-,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1
Topological polar surface area: 417.0
XLogP: 1.0
The molecule is a 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile that has S configuration. It is a conjugate base of a (S)-verapamil(1+). It is an enantiomer of a dexverapamil.
IUPAC name: (2S)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
SMILES: COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][N][Branch1][C][C][C][C][C][C@@][Branch1][Ring1][C][#N][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=N][O][C]
InChI: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m0/s1
Topological polar surface area: 64.0
XLogP: 3.8
The molecule is a ribonucleotide that is the 5'-monophosphate derivative of beta-hydroxywybutosine. It is a ribonucleotide, a methyl ester and a carbamate ester. It derives from a guanosine 5'-monophosphate and a wybutosine 5'-monophosphate.
IUPAC name: methyl (2S)-4-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4,6-dimethyl-9-oxoimidazo[1,2-a]purin-7-yl]-3-hydroxy-2-(methoxycarbonylamino)butanoate
SMILES: COC(=O)[C@@H](N=C(O)OC)C(O)Cc1c(C)nc2n(C)c3c(ncn3[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)n12
SELFIES: [C][O][C][=Branch1][C][=O][C@@H1][Branch1][Branch2][N][=C][Branch1][C][O][O][C][C][Branch1][C][O][C][C][=C][Branch1][C][C][N][=C][N][Branch1][C][C][C][=C][Branch2][Ring1][=N][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][=Branch1][C][=O][N][Ring2][Ring1][N][Ring2][Ring1][Branch2]
InChI: InChI=1S/C21H29N6O13P/c1-8-9(5-10(28)12(19(32)37-3)24-21(33)38-4)27-17(31)13-16(25(2)20(27)23-8)26(7-22-13)18-15(30)14(29)11(40-18)6-39-41(34,35)36/h7,10-12,14-15,18,28-30H,5-6H2,1-4H3,(H,24,33)(H2,34,35,36)/t10?,11-,12+,14-,15-,18-/m1/s1
Topological polar surface area: 257.0
XLogP: -3.1
The molecule is an organic cation obtained by protonation of the tertiary amino function of N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol.
IUPAC name: 9-chloro-5-(3-methylphenyl)-3-prop-2-enyl-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-7,8-diol
SMILES: C=CC[NH+]1CCc2c(cc(O)c(O)c2Cl)C(c2cccc(C)c2)C1
SELFIES: [C][=C][C][NH1+1][C][C][C][=C][Branch1][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Cl][C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C20H22ClNO2/c1-3-8-22-9-7-15-16(11-18(23)20(24)19(15)21)17(12-22)14-6-4-5-13(2)10-14/h3-6,10-11,17,23-24H,1,7-9,12H2,2H3/p+1
Topological polar surface area: 44.9
XLogP: 4.2
The molecule is a phosphorus oxoacid that consists of one oxo and three hydroxy groups joined covalently to a central phosphorus atom. It has a role as a solvent, a human metabolite, an algal metabolite and a fertilizer. It is a conjugate acid of a dihydrogenphosphate and a phosphate ion.
IUPAC name: phosphoric acid
SMILES: O=P(O)(O)O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O]
InChI: InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)
Topological polar surface area: 77.8
XLogP: -2.1
The molecule is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as pentadecanoyl. It has a role as a rat metabolite and a human xenobiotic metabolite. It is a lysophosphatidylcholine 15:0 and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a pentadecanoic acid.
IUPAC name: [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C23H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24(2,3)4/h22,25H,5-21H2,1-4H3/t22-/m1/s1
Topological polar surface area: 105.0
XLogP: 5.0
The molecule is a long-chain fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-methylhexadecanoyl-CoA; major species at pH 7.3 It is a long-chain fatty acyl-CoA(4-) and a saturated fatty acyl-CoA(4-). It is a conjugate base of a 2-methylhexadecanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-(2-methylhexadecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCCCCC(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][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]
InChI: InChI=1S/C38H68N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-26(2)37(50)66-21-20-40-28(46)18-19-41-35(49)32(48)38(3,4)23-59-65(56,57)62-64(54,55)58-22-27-31(61-63(51,52)53)30(47)36(60-27)45-25-44-29-33(39)42-24-43-34(29)45/h24-27,30-32,36,47-48H,5-23H2,1-4H3,(H,40,46)(H,41,49)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-4/t26?,27-,30-,31-,32+,36-/m1/s1
Topological polar surface area: 400.0
XLogP: 1.9
The molecule is a monocarboxylic acid that is propionic acid carrying a 2,3-dihydroxyphenyl substituent at C-3; a microbial metabolite of quinoline. It has a role as a metabolite. It is a monocarboxylic acid and a (dihydroxyphenyl)propanoic acid. It derives from a propionic acid. It is a conjugate acid of a 3-(2,3-dihydroxyphenyl)propanoate.
IUPAC name: 3-(2,3-dihydroxyphenyl)propanoic acid
SMILES: O=C(O)CCc1cccc(O)c1O
SELFIES: [O][=C][Branch1][C][O][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12)
Topological polar surface area: 77.8
XLogP: 1.0
The molecule is an N-sulfonylurea that is N-carbamoyl-2-chlorobenzenesulfonamide in which one of the hydrogens attached to the non-sulfonylated nitrogen has been replaced by a 4-methoxy-6-methyl-1,3,5-triazin-2-yl group. A herbicide used for the control of broadleaf weeds in wheat, barley and oats. It has a role as an agrochemical, a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a N-sulfonylurea, a member of monochlorobenzenes and a methoxy-1,3,5-triazine.
IUPAC name: 1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
SMILES: COc1nc(C)nc(=NC(O)=NS(=O)(=O)c2ccccc2Cl)[nH]1
SELFIES: [C][O][C][=N][C][Branch1][C][C][=N][C][=Branch2][Ring1][#Branch1][=N][C][Branch1][C][O][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][NH1][Ring2][Ring1][Branch1]
InChI: InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)
Topological polar surface area: 132.0
XLogP: 2.3
The molecule is a deoxyguanosine phosphate having a monophosphate group located at the 3'-position. It is a purine 2'-deoxyribonucleoside 3'-monophosphate and a deoxyguanosine phosphate.
IUPAC name: [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILES: N=c1nc(O)c2ncn([C@H]3C[C@H](OP(=O)(O)O)[C@@H](CO)O3)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch2][Ring1][#Branch1][C@H1][C][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][N][C][=Ring1][P][NH1][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(5(2-16)21-6)22-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
Topological polar surface area: 182.0
XLogP: -3.0
The molecule is an amino trisaccharide consisting of 2-acetamido-beta-D-galactopyranose, alpha-D-galactopyranose and D-galactopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is a member of acetamides and an amino trisaccharide. It derives from an alpha-D-Gal-(1->4)-D-Gal.
IUPAC name: N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4,5-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](CO)O[C@H](O[C@@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[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][#Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@@H1][Ring2][Ring1][Branch1][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)10(26)6(2-22)34-19(9)37-17-11(27)7(3-23)35-20(15(17)31)36-16-8(4-24)33-18(32)14(30)13(16)29/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15-,16+,17+,18?,19+,20-/m1/s1
Topological polar surface area: 278.0
XLogP: -6.3
The molecule is a member of the class of chromenes that is 7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrochromene carrying additional amino, cyano and 3-cyclohexen-1-yl substituents at positions 2, 3 and 4 respectively. It is an enone, an enamine, an aliphatic nitrile, a cyclic ketone and a member of chromenes.
IUPAC name: 2-amino-4-cyclohex-3-en-1-yl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILES: CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2C1CC=CCC1
SELFIES: [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][C][Ring1][Branch2][O][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C][Ring1][#Branch2][C][C][C][=C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C18H22N2O2/c1-18(2)8-13(21)16-14(9-18)22-17(20)12(10-19)15(16)11-6-4-3-5-7-11/h3-4,11,15H,5-9,20H2,1-2H3
Topological polar surface area: 76.1
XLogP: 3.1
The molecule is a hopanoid that consists of hopan-22-ol carrying an additional methyl substituent at the 2beta-position. It has a role as a bacterial metabolite. It is a hopanoid, a tertiary alcohol and a pentacyclic triterpenoid. It derives from a hopan-22-ol.
IUPAC name: 2-[(3S,3aS,5aR,5bR,7aS,10R,11aS,11bR,13aR,13bS)-5a,5b,8,8,10,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-2-ol
SMILES: C[C@@H]1CC(C)(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](C(C)(C)O)[C@@H]5CC[C@]43C)[C@@]2(C)C1
SELFIES: [C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][C@][Branch1][C][C][C@H1][Branch2][Ring1][P][C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Ring1][#Branch2][C][C][C@][Ring1][=C][Ring2][Ring1][Ring1][C][C@@][Ring2][Ring1][Branch2][Branch1][C][C][C][Ring2][Ring1][#C]
InChI: InChI=1S/C31H54O/c1-20-18-26(2,3)23-14-17-31(9)25(29(23,7)19-20)11-10-24-28(6)15-12-21(27(4,5)32)22(28)13-16-30(24,31)8/h20-25,32H,10-19H2,1-9H3/t20-,21+,22+,23+,24-,25-,28+,29+,30-,31-/m1/s1
Topological polar surface area: 20.2
XLogP: 10.1
The molecule is an O-acyl-L-carnitine in which the acyl group is specified as lauroyl (dodecanoyl). It is an O-dodecanoylcarnitine, a dodecanoate ester and a saturated fatty acyl-L-carnitine.
IUPAC name: (3R)-3-dodecanoyloxy-4-(trimethylazaniumyl)butanoate
SMILES: CCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3/t17-/m1/s1
Topological polar surface area: 66.4
XLogP: 5.5
The molecule is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 4-bromobenzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-6-[(4-bromobenzoyl)amino]hexanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
SMILES: CC[C@H](C)[C@H](N=C(O)[C@@H](N=C(O)[C@H](C)N=C(O)[C@H](CCCCNC(=O)c1ccc(Br)cc1)N=C(O)[C@H](CC(=O)O)N=C(C)O)[C@@H](C)O)C(O)=NCC(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(O)=N[C@@H](CCC(=N)O)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=O)O)C(=O)O)C(C)C
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][=Branch1][=Branch2][N][=C][Branch1][C][O][C@@H1][Branch2][Branch1][O][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][C][O][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch2][Branch1][Ring1][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
InChI: InChI=1S/C68H97BrN14O25/c1-8-34(4)55(82-67(106)56(36(6)84)83-57(96)35(5)73-59(98)41(76-64(103)47(31-53(94)95)74-37(7)85)16-12-13-29-71-58(97)39-17-19-40(69)20-18-39)65(104)72-32-49(87)75-46(30-38-14-10-9-11-15-38)63(102)78-44(23-27-51(90)91)62(101)81-54(33(2)3)66(105)79-42(21-25-48(70)86)60(99)77-43(22-26-50(88)89)61(100)80-45(68(107)108)24-28-52(92)93/h9-11,14-15,17-20,33-36,41-47,54-56,84H,8,12-13,16,21-32H2,1-7H3,(H2,70,86)(H,71,97)(H,72,104)(H,73,98)(H,74,85)(H,75,87)(H,76,103)(H,77,99)(H,78,102)(H,79,105)(H,80,100)(H,81,101)(H,82,106)(H,83,96)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,107,108)/t34-,35-,36+,41-,42-,43-,44-,45-,46-,47-,54-,55-,56-/m0/s1
Topological polar surface area: 628.0
XLogP: -1.6
The molecule is a leukotriene anion that is the conjugate base of 20-oxoleukotriene B4 arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-oxo fatty acid anion, a leukotriene anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 20-oxoleukotriene B4.
IUPAC name: (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-20-oxoicosa-6,8,10,14-tetraenoate
SMILES: O=CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)[O-]
SELFIES: [O][=C][C][C][C][C][/C][=C][\C][C@@H1][Branch1][C][O][/C][=C][/C][=C][/C][=C][\C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H30O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,17-19,22-23H,1-2,6,10-12,15-16H2,(H,24,25)/p-1/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1
Topological polar surface area: 97.7
XLogP: 2.9
The molecule is a cyclitol phosphate that is validoxylamine A carrying a single monophosphate substituent at position 7'. It has a role as a bacterial metabolite. It is an amino cyclitol, a cyclitol phosphate and a secondary amino compound. It is a conjugate acid of a validoxylamine A 7'-phosphate(1-).
IUPAC name: [(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]methyl dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H]1C[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][C][C@H1][Branch2][Ring1][Branch1][N][C@H1][C][=C][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@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C14H26NO11P/c16-3-5-1-7(11(19)13(21)9(5)17)15-8-2-6(4-26-27(23,24)25)10(18)14(22)12(8)20/h1,6-22H,2-4H2,(H2,23,24,25)/t6-,7+,8+,9-,10-,11+,12+,13+,14+/m1/s1
Topological polar surface area: 220.0
XLogP: -8.1