introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a steroid alkaloid that is pregn-4,14-diene substituted by N-dimethylamino groups at positions 3 and 20 (the 3beta,20S stereoisomer). Isolated from Sarcococca hookeriana, it exhibits antileishmanial and antibacterial activities. It has a role as a metabolite, an antibacterial agent, an antileishmanial agent and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a steroid alkaloid and a tertiary amino compound. It derives from a hydride of a pregnane.
IUPAC name: (3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,N,10,13-tetramethyl-2,3,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILES: C[C@@H]([C@H]1CC=C2[C@@H]3CCC4=C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)N(C)C
SELFIES: [C][C@@H1][Branch2][Ring2][#Branch1][C@H1][C][C][=C][C@@H1][C][C][C][=C][C@@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@@][Ring2][Ring1][C][Ring2][Ring1][Branch1][C][N][Branch1][C][C][C]
InChI: InChI=1S/C25H42N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h11,16-17,19-21,23H,8-10,12-15H2,1-7H3/t17-,19-,20-,21+,23-,24-,25+/m0/s1
Topological polar surface area: 6.5
XLogP: 5.1
The molecule is a kaempferol O-glucoside that is the hepta acetate ester derivative of astragalin. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a metabolite, a trypanocidal drug and a plant metabolite. It is a beta-D-glucoside, an acetate ester, a kaempferol O-glucoside and a monosaccharide derivative. It derives from a kaempferol 3-O-beta-D-glucoside.
IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methyl acetate
SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccc(OC(C)=O)cc3)oc3cc(OC(C)=O)cc(OC(C)=O)c3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][Branch1][Ring2][O][C][=C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][O][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][Ring1][=C][C][Ring2][Ring1][N][=O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Ring2][N][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C35H34O18/c1-15(36)44-14-27-31(48-19(5)40)33(49-20(6)41)34(50-21(7)42)35(52-27)53-32-29(43)28-25(47-18(4)39)12-24(46-17(3)38)13-26(28)51-30(32)22-8-10-23(11-9-22)45-16(2)37/h8-13,27,31,33-35H,14H2,1-7H3/t27-,31-,33+,34-,35+/m1/s1
Topological polar surface area: 229.0
XLogP: 2.2
The molecule is fully deprotonated form of 5-diphospho-1D-myo-inositol 1,3,4,6-tetrakisphosphate; major species at pH 7.3 It is an inositol phosphate oxoanion and a myo-inositol polyphosphate. It is a conjugate base of a 5-diphospho-myo-inositol 1,3,4,6-tetrakisphosphate.
IUPAC name: [(1R,3S,4R,6S)-2-hydroxy-5-[oxido(phosphonatooxy)phosphoryl]oxy-3,4,6-triphosphonatooxycyclohexyl] phosphate
SMILES: O=P([O-])([O-])O[C@@H]1C(O)[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])C(OP(=O)([O-])OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C@@H1][C][Branch1][C][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][Branch2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Ring2][Ring1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C6H18O24P6/c7-1-2(25-31(8,9)10)4(27-33(14,15)16)6(29-36(23,24)30-35(20,21)22)5(28-34(17,18)19)3(1)26-32(11,12)13/h1-7H,(H,23,24)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-11/t1?,2-,3+,4+,5-,6?
Topological polar surface area: 432.0
XLogP: -11.2
The molecule is a member of the class of aldehydes that is glycolaldehyde in which the hydroxy hydrogen has been replaced by a triphosphate group. It is an organic triphosphate and an aldehyde. It derives from a glycolaldehyde. It is a conjugate acid of a glycolaldehyde triphosphate(4-).
IUPAC name: [hydroxy(2-oxoethoxy)phosphoryl] phosphono hydrogen phosphate
SMILES: O=CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O
SELFIES: [O][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C2H7O11P3/c3-1-2-11-15(7,8)13-16(9,10)12-14(4,5)6/h1H,2H2,(H,7,8)(H,9,10)(H2,4,5,6)
Topological polar surface area: 177.0
XLogP: -4.2
The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonic acid with the amino group of 2-amino-3-chlorobenzoic acid. The methyl ester of cloransulam, generally known as cloransulam-methyl, is used as a herbicide for the control of post-emergence control of broad-leaved weeds in soybeans. It has a role as a herbicide. It is a monocarboxylic acid, a sulfonamide, an aromatic ether, an organofluorine compound, a member of monochlorobenzenes and a member of triazolopyrimidines.
IUPAC name: 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoic acid
SMILES: CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3C(=O)O)nn12
SELFIES: [C][C][O][C][=N][C][Branch1][C][F][=C][C][=N][C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][=N][N][Ring2][Ring1][Branch2][Ring2][Ring1][Ring1]
InChI: InChI=1S/C14H11ClFN5O5S/c1-2-26-14-17-9(16)6-10-18-13(19-21(10)14)27(24,25)20-11-7(12(22)23)4-3-5-8(11)15/h3-6,20H,2H2,1H3,(H,22,23)
Topological polar surface area: 144.0
XLogP: 2.8
The molecule is a single-stranded RNA polynucleotide consisting of a repeating unit of deoxyguanosine and 5-methyldeoxyadenosine residues, with all residues connected by 3'-5' phosphodiester linkages.
IUPAC name: [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILES: N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)C(O)[C@@H]4O)C3O)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch2][Branch1][S][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch2][Ring2][Branch2][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][Branch1][C][O][C@@H1][Ring1][S][O][C][Ring2][Ring2][C][O][C][=Ring2][Ring2][Branch2][NH1][Ring2][Ring2][=N]
InChI: InChI=1S/C20H26N10O14P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)10(31)6(42-18)1-41-46(38,39)44-13-7(2-40-45(35,36)37)43-19(12(13)33)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H,38,39)(H2,21,23,24)(H2,35,36,37)(H3,22,27,28,34)/t6-,7-,10-,11?,12?,13-,18-,19-/m1/s1
Topological polar surface area: 357.0
XLogP: -6.9
The molecule is a monocarboxylic acid amide, a tetrahydrofuranol and a member of quinazolines. It has a role as an antineoplastic agent, an antihypertensive agent and an alpha-adrenergic antagonist.
IUPAC name: N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]oxolane-2-carboxamide
SMILES: COc1cc2nc(N(C)CCCN=C(O)C3CCCO3)[nH]c(=N)c2cc1OC
SELFIES: [C][O][C][=C][C][N][=C][Branch2][Ring1][Ring2][N][Branch1][C][C][C][C][C][N][=C][Branch1][C][O][C][C][C][C][O][Ring1][Branch1][NH1][C][=Branch1][C][=N][C][=Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][O][C]
InChI: InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23)
Topological polar surface area: 112.0
XLogP: 1.7
The molecule is a pentol consisting of 1-iminohexane with four hydroxy substituents placed at positions 2, 3, 4, 5 and 6. It is an aldimine and a pentol.
IUPAC name: 6-iminohexane-1,2,3,4,5-pentol
SMILES: N=CC(O)C(O)C(O)C(O)CO
SELFIES: [N][=C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O]
InChI: InChI=1S/C6H13NO5/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-12H,2H2
Topological polar surface area: 125.0
XLogP: -2.8
The molecule is an oxo dicarboxylic acid that is 2-ketosuccinic acid (oxalacetic acid) in which the 3-pro-S hydrogen is substituted by an isopropyl group. It derives from a succinic acid. It is a conjugate acid of a (2S)-2-isopropyl-3-oxosuccinate(2-).
IUPAC name: (3S)-2-oxo-3-propan-2-ylbutanedioic acid
SMILES: CC(C)[C@H](C(=O)O)C(=O)C(=O)O
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/t4-/m0/s1
Topological polar surface area: 91.7
XLogP: 0.7
The molecule is an organic chloride salt composed of 1-carboxy-7-(dimethylamino)-3,4-dihydroxyphenoxazin-5-ium and chloride ions in a 1:1 ratio. A histological dye used in solution with an iron alum mordant as a hematoxylin substitute in the H&E stain. It has a role as a fluorochrome and a histological dye. It contains a gallocyanin(1+).
IUPAC name: 7-(dimethylamino)-4-hydroxy-3-oxophenoxazin-10-ium-1-carboxylic acid;chloride
SMILES: CN(C)c1ccc2nc3c(C(=O)O)cc(=O)c(O)c-3oc2c1.Cl
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][N][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring1][O][O][C][Ring1][#C][=C][Ring2][Ring1][Ring1].[Cl]
InChI: InChI=1S/C15H12N2O5.ClH/c1-17(2)7-3-4-9-11(5-7)22-14-12(16-9)8(15(20)21)6-10(18)13(14)19;/h3-6,19H,1-2H3,(H,20,21);1H
Topological polar surface area: 101.0
The molecule is a member of the class of cohibins in which the long-chain dihydroxyalkyl group at position 3 is specified as 15,16-dihydroxydotriacont-19-en-1-yl. NB The absolute configuration of the stereocentre at position 5 on the furanone ring is known to be S, but only the relative configuration of the diol moiety has been assigned as threo. It has not yet been established whether it is the (R,R)-diol (as shown here) or the (S,S)-diol. It has a role as a mouse metabolite and a rat metabolite.
IUPAC name: (2S)-4-[(Z,15R,16R)-15,16-dihydroxydotriacont-19-enyl]-2-methyl-2H-furan-5-one
SMILES: CCCCCCCCCCCC/C=C\CC[C@@H](O)[C@H](O)CCCCCCCCCCCCCCC1=C[C@H](C)OC1=O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][\C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C@H1][Branch1][C][C][O][C][Ring1][=Branch1][=O]
InChI: InChI=1S/C37H68O4/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-27-30-35(38)36(39)31-28-25-22-19-16-13-12-14-17-20-23-26-29-34-32-33(2)41-37(34)40/h21,24,32-33,35-36,38-39H,3-20,22-23,25-31H2,1-2H3/b24-21-/t33-,35+,36+/m0/s1
Topological polar surface area: 66.8
XLogP: 13.9
The molecule is an N-acylglycine in which the acyl group is specified as isovaleryl. It has a role as a human urinary metabolite. It is a conjugate acid of a N-isovalerylglycinate.
IUPAC name: 2-(3-methylbutanoylamino)acetic acid
SMILES: CC(C)CC(O)=NCC(=O)O
SELFIES: [C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
Topological polar surface area: 66.4
XLogP: 1.5
The molecule is a member of the class of tetracyclines with formula C21H18O9, originally isolated from Penicillium claviforme. It has a role as a fungal metabolite, a neurokinin-1 receptor antagonist and a neuropeptide Y receptor antagonist. It is an aromatic ether, a cyclic ketone, an enol, an enone, a methyl ketone, a member of phenols, a member of tetracyclines and a tertiary alpha-hydroxy ketone. It is a conjugate acid of a TAN-1612(1-). It is a tautomer of a BMS-192548.
IUPAC name: 3-acetyl-4,4a,6,7,12a-pentahydroxy-9-methoxy-1,12-dihydrotetracene-2,5-dione
SMILES: COc1cc(O)c2c(O)c3c(cc2c1)CC1(O)CC(=O)C(C(C)=O)=C(O)C1(O)C3=O
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][C][=Branch1][Branch2][=C][C][Ring1][#Branch1][=C][Ring1][N][C][C][Branch1][C][O][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Branch1][C][O][C][Ring1][N][Branch1][C][O][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C21H18O9/c1-8(22)14-13(24)7-20(28)6-10-3-9-4-11(30-2)5-12(23)15(9)17(25)16(10)19(27)21(20,29)18(14)26/h3-5,23,25-26,28-29H,6-7H2,1-2H3
Topological polar surface area: 162.0
XLogP: 1.0
The molecule is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
IUPAC name: (1R,7E,9S,11E,13R,14S,17R,18S)-14-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,15-triene-2,5,6,20-tetrone
SMILES: CC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)N=C(O)[C@]23C(=O)CCC(=O)C(=O)/C(C)=C/[C@@H](C)C/C=C/[C@H]3[C@@H]1O
SELFIES: [C][C][=C][Branch1][C][C][C@H1][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@][Ring1][S][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][/C][Branch1][C][C][=C][/C@@H1][Branch1][C][C][C][/C][=C][/C@H1][Ring2][Ring1][C][C@@H1][Ring2][Ring2][Branch1][O]
InChI: InChI=1S/C32H36N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,23,25,28,30,33,38H,8,12-13,15H2,1-4H3,(H,34,39)/b10-7+,18-14+/t17-,23-,25-,28-,30+,32+/m0/s1
Topological polar surface area: 116.0
XLogP: 2.6
The molecule is an organic cation obtained by protonation of the primary amino groups of kanamycin C. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a kanamycin C.
IUPAC name: [(1S,2R,3S,4S,5R)-5-azaniumyl-2-[(2S,3R,4R,5S,6R)-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5S,6R)-4-azaniumyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]azanium
SMILES: [NH3+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])O[C@H](CO)[C@H]1O
SELFIES: [NH3+1][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][=Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][NH3+1][C@@H1][Branch1][C][NH3+1][C][C@H1][Ring2][Ring1][Ring2][NH3+1][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h4-18,23-29H,1-3,19-22H2/p+4/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1
Topological polar surface area: 289.0
XLogP: -6.9
The molecule is a quinolinemonocarboxylate that is the conjugate base of kynurenic acid It has a role as a human metabolite. It is a conjugate base of a kynurenic acid.
IUPAC name: 4-oxo-1H-quinoline-2-carboxylate
SMILES: O=C([O-])c1cc(=O)c2ccccc2[nH]1
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O]
InChI: InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)/p-1
Topological polar surface area: 69.2
XLogP: 1.9
The molecule is a pentacyclic triterpenoid that is oleanan-3-ol lacking the methyl group at position 8, which has a double bond between positions 8 and 9, and which is substituted by an alpha-methyl group at position 13. It is a pentacyclic triterpenoid and a secondary alcohol.
IUPAC name: (3S,4aR,6aS,6bS,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol
SMILES: CC1(C)CC[C@]2(C)CC[C@]3(C)C4=C(CC[C@@]3(C)[C@@H]2C1)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC4
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch1][C][C][C][C][C@][Branch1][C][C][C][=C][Branch1][S][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C@@H1][Ring1][=N][C][Ring2][Ring1][C][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h22-24,31H,9-19H2,1-8H3/t22-,23+,24-,27+,28+,29+,30-/m0/s1
Topological polar surface area: 20.2
XLogP: 8.9
The molecule is a pentacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a diol, a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.
IUPAC name: (2R,4R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
SMILES: CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)O)C[C@@H](O)[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
SELFIES: [C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@][Branch1][C][C][C@H1][C][C][=C][C@@H1][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@][Ring1][O][Branch1][C][C][C][C][C@@][Ring1][S][Branch1][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][P][Ring2][Ring1][O]
InChI: InChI=1S/C30H48O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23+,26+,27+,28-,29+,30+/m0/s1
Topological polar surface area: 77.8
XLogP: 6.1
The molecule is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2,6-dimethylphenyl)(1H-pyrazol-1-ylmethyl)amino group at position 2. It is metabolite of the herbicide metazachlor. It has a role as a marine xenobiotic metabolite. It is an aromatic amide, a member of pyrazoles and an organosulfonic acid.
IUPAC name: 2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethanesulfonic acid
SMILES: Cc1cccc(C)c1N(Cn1cccn1)C(=O)CS(=O)(=O)O
SELFIES: [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21)
Topological polar surface area: 101.0
XLogP: 1.0
The molecule is a gamma-lactone that is oxolan-2-one substituted by a butyl group at position 5. It is a volatile compound found in peaches, mangoes, beef and ham. It has a role as a fungal metabolite, a mouse metabolite, a mammalian metabolite, an insect attractant, a plant metabolite and a flavouring agent. It is a gamma-lactone, a tetrahydrofuranone and a volatile organic compound.
IUPAC name: 5-butyloxolan-2-one
SMILES: CCCCC1CCC(=O)O1
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1]
InChI: InChI=1S/C8H14O2/c1-2-3-4-7-5-6-8(9)10-7/h7H,2-6H2,1H3
Topological polar surface area: 26.3
XLogP: 1.6
The molecule is a member of the class of dithiocarbamate anions resulting from the removal of the proton from the dithiocarbamic acid moiety of dibutyldithiocarbamic acid. It is a conjugate base of a dibutyldithiocarbamic acid.
SMILES: CCCCN(CCCC)[C+]([S-])[S-]
SELFIES: [C][C][C][C][N][Branch1][Branch1][C][C][C][C][C+1][Branch1][C][S-1][S-1]
InChI: InChI=1S/C9H18NS2/c1-3-5-7-10(9(11)12)8-6-4-2/h3-8H2,1-2H3/q-1
Topological polar surface area: 5.2
XLogP: 3.6
The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid. It is a conjugate base of a 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid.
IUPAC name: 5-acetamido-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate
SMILES: CC([O-])=Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c([O-])c12
SELFIES: [C][C][Branch1][C][O-1][=N][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O-1][=C][Ring2][Ring1][O][Ring2][Ring1][Ring1]
InChI: InChI=1S/C18H15N3O8S2/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29)/p-2
Topological polar surface area: 205.0
XLogP: 1.7
The molecule is a branched-chain saturated fatty acid anion that is the conjugate base of 17-methyloctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a branched-chain saturated fatty acid anion, a long-chain fatty acid anion and a methyl-branched fatty acid anion. It is a conjugate base of a 17-methyloctadecanoic acid.
IUPAC name: 17-methyloctadecanoate
SMILES: CC(C)CCCCCCCCCCCCCCCC(=O)[O-]
SELFIES: [C][C][Branch1][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/C19H38O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/p-1
Topological polar surface area: 40.1
XLogP: 9.1
The molecule is a linear tetrapyrrole anion obtained by deprotonation of the two carboxy groups of biliverdin beta; major species at pH 7.3. It is a dicarboxylic acid dianion and a linear tetrapyrrole anion. It is a conjugate base of a biliverdin beta.
IUPAC name: 3-[(2Z)-2-[[3-(2-carboxylatoethyl)-5-[(Z)-[(5Z)-4-ethenyl-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-3-methylpyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoate
SMILES: C=CC1=C(C)C(/C=c2\[nH]/c(=C\c3[nH]c(/C=C4\N=C(O)C(C)=C4CCC(=O)[O-])c(CCC(=O)[O-])c3C)c(C)c2C=C)=NC1=O
SELFIES: [C][=C][C][=C][Branch1][C][C][C][Branch2][Branch1][=N][/C][=C][\NH1][/C][=Branch2][Ring2][N][=C][\C][NH1][C][Branch2][Ring1][=Branch1][/C][=C][\N][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][O-1][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring2][Ring1][#Branch1][C][C][Branch1][C][C][=C][Ring2][Ring1][#C][C][=C][=N][C][Ring2][Ring2][Branch2][=O]
InChI: InChI=1S/C33H34N4O6/c1-7-20-16(3)24(34-27(20)14-26-17(4)21(8-2)33(43)36-26)13-25-18(5)22(9-11-30(38)39)28(35-25)15-29-23(10-12-31(40)41)19(6)32(42)37-29/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/p-2/b24-13-,27-14-,29-15-
Topological polar surface area: 167.0
XLogP: 3.8
The molecule is the hydrochloride and hydrate of the trypanocidal drug eflornithine. It is a hydrochloride and a hydrate. It contains an eflornithine.
IUPAC name: 2,5-diamino-2-(difluoromethyl)pentanoic acid;hydrate;hydrochloride
SMILES: Cl.NCCCC(N)(C(=O)O)C(F)F.O
SELFIES: [Cl].[N][C][C][C][C][Branch1][C][N][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][F][F].[O]
InChI: InChI=1S/C6H12F2N2O2.ClH.H2O/c7-4(8)6(10,5(11)12)2-1-3-9;;/h4H,1-3,9-10H2,(H,11,12);1H;1H2
Topological polar surface area: 90.3
The molecule is a member of the class of pyrrolidines that is (2R,4R)-N(1)-(p-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide in which the nitrogen of the 2-carbamoyl group has been substituted by a 2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl group. It is a synthetic organic anticoagulant compound that targets activated factor Xa in the coagulation cascade. It has a role as an anticoagulant, an EC 3.4.21.6 (coagulation factor Xa) inhibitor and a serine protease inhibitor. It is a pyridone, a secondary carboxamide, a member of ureas, a member of monochlorobenzenes, a member of pyrrolidines and a member of monofluorobenzenes.
IUPAC name: (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
SMILES: CO[C@@H]1C[C@H](C(O)=Nc2ccc(-n3ccccc3=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1
SELFIES: [C][O][C@@H1][C][C@H1][Branch2][Ring1][#Branch2][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][F][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][S]
InChI: InChI=1S/C24H22ClFN4O4/c1-34-18-13-21(30(14-18)24(33)27-16-7-5-15(25)6-8-16)23(32)28-20-10-9-17(12-19(20)26)29-11-3-2-4-22(29)31/h2-12,18,21H,13-14H2,1H3,(H,27,33)(H,28,32)/t18-,21-/m1/s1
Topological polar surface area: 91.0
XLogP: 2.9