introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organic cation obtained by deprotonation of the tertiary amino group of festuclavine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a festuclavine.
IUPAC name: (6aR,9R,10aR)-7,9-dimethyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-7-ium
SMILES: C[C@@H]1C[C@@H]2c3cccc4c3C(=C[NH2+]4)C[C@H]2N(C)C1
SELFIES: [C][C@@H1][C][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][NH2+1][Ring1][Branch1][C][C@H1][Ring1][N][N][Branch1][C][C][C][Ring1][P]
InChI: InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3/p+1/t10-,13-,15-/m1/s1
Topological polar surface area: 20.2
XLogP: 3.2
The molecule is a polyanionic polymer derived from oxidised coenzyme F420-(gamma-Glu)n. Major microspecies at pH 7.3 It has a role as a coenzyme. It is a dialkyl phosphate anion, a carboxylic acid anion and a polyanionic polymer. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin(1-).
IUPAC name: (2S)-2-[[(2S)-2-[oxido-[(2R,3S,4S)-2,3,4-trihydroxy-5-(2-oxido-4,8-dioxo-3H-pyrimido[4,5-b]quinolin-10-yl)pentoxy]phosphoryl]oxypropanoyl]amino]pentanedioate
SMILES: C[C@H](OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(=O)ccc-2cc2c([O-])nc(O)nc21)C([O-])=N[C@@H](CCC(=O)[O-])C(=O)[O-]
SELFIES: [C][C@H1][Branch2][Branch1][Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][N][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][C][=C][Branch1][C][O-1][N][=C][Branch1][C][O][N][=C][Ring1][Branch2][Ring1][P][C][Branch1][C][O-1][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,30-31,34H,4-5,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H2,26,27,36,39)/p-4/t10-,14-,16-,17+,19-/m0/s1
Topological polar surface area: 314.0
XLogP: -2.1
The molecule is an optically active 1,2-diacylglycerol 3-diphosphate compound having a 1-hexadecanoyl substituent at the O-1 position and a (Z)-octadec-9-enoyl substituent at the O-2 position. It derives from a glycerol.
IUPAC name: [(2R)-1-hexadecanoyloxy-3-[hydroxy(phosphonooxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OP(=O)(O)O
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C37H72O11P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)47-35(34-46-50(43,44)48-49(40,41)42)33-45-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H,43,44)(H2,40,41,42)/b18-17-/t35-/m1/s1
Topological polar surface area: 166.0
XLogP: 12.0
The molecule is an acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of lauroyl-CoA; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a lauroyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-(2-dodecanoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCC(=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][=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/C33H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,43-44H,4-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/t22-,26-,27-,28+,32-/m1/s1
Topological polar surface area: 400.0
XLogP: -0.8
The molecule is a member of the class of chalcones that is chalcone substituted by hydroxy groups at positions 2', 3, 4, 4', and 6'. It derives from a chalcone. It is a conjugate acid of a 2',3,4,4',6'-pentahydroxychalcone(1-).
IUPAC name: (E)-3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
SMILES: O=C(/C=C/c1ccc(O)c(O)c1)c1c(O)cc(O)cc1O
SELFIES: [O][=C][Branch1][P][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O]
InChI: InChI=1S/C15H12O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1-7,16-17,19-21H/b4-2+
Topological polar surface area: 118.0
XLogP: 2.9
The molecule is a penicillin compound having a 6beta-(phenoxyacetyl)amino side-chain. It is a penicillin allergen and a penicillin. It is a conjugate acid of a phenoxymethylpenicillin(1-).
IUPAC name: (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: CC1(C)S[C@@H]2[C@H](N=C(O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O
SELFIES: [C][C][Branch1][C][C][S][C@@H1][C@H1][Branch1][S][N][=C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][S][C@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
Topological polar surface area: 121.0
XLogP: 2.1
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-2,14,17,20,23,26,29-heptaenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC/C=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][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][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][O]
InChI: InChI=1S/C53H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,20-21,32-33,40-42,46-48,52,63-64H,4,7,10,13,16,19,22-31,34-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,33-32+/t42-,46-,47-,48+,52-/m1/s1
Topological polar surface area: 389.0
XLogP: 5.9
The molecule is a phosphatidylinositol 36:4(1-) obtained by deprotonation of the phosphate OH group of 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol; major species at pH 7.3. It is a conjugate base of a 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol.
IUPAC name: [(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C]
InChI: InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40-45,48-52H,3-10,15-16,21-36H2,1-2H3,(H,53,54)/p-1/b13-11-,14-12-,19-17-,20-18-/t37-,40?,41-,42+,43-,44-,45?/m1/s1
Topological polar surface area: 212.0
XLogP: 9.1
The molecule is a 1-[(Z)-alk-1-enyl]-sn-glycero-3-phospho-(N-acyl)ethanolamine in which the alk-1-enyl and N-acyl groups are specified as 1Z-octadecenyl and hexadecanoyl respectively. It derives from a hexadecanoic acid. It is a conjugate acid of a 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-hexadecanoyl)ethanolamine(1-).
IUPAC name: 2-(hexadecanoylamino)ethyl [(2R)-2-hydroxy-3-[(Z)-octadec-1-enoxy]propyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(O)OCCN=C(O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][\O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C39H78NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-45-36-38(41)37-47-48(43,44)46-35-33-40-39(42)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h31,34,38,41H,3-30,32-33,35-37H2,1-2H3,(H,40,42)(H,43,44)/b34-31-/t38-/m1/s1
Topological polar surface area: 114.0
XLogP: 13.9
The molecule is a steroid saponin isolated from Ornithogalum thyrsoides and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester, a benzoate ester, a cholestanoid and a steroid saponin. It derives from a 3,4-dimethoxybenzoic acid.
IUPAC name: [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-3-oxoheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 3,4-dimethoxybenzoate
SMILES: COc1ccc(C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](OC(C)=O)[C@H](O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@@]4(O)[C@@H](C)C(=O)CCC(C)C)OC[C@@H]3O)OC[C@@H](O)[C@@H]2O)cc1OC
SELFIES: [C][O][C][=C][C][=C][Branch2][#Branch2][=C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch2][=Branch2][=Branch2][O][C@@H1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch2][Branch2][Ring1][O][C@H1][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][O][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@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C][C][C@][Ring2][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring2][C][C][C][C@][Ring2][Ring2][=Branch1][Branch1][C][C][C@@][Ring2][Ring2][#Branch2][Branch1][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][O][C][C@@H1][Ring2][Branch1][#C][O][O][C][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][Branch2][O][C][=C][Ring2][#Branch1][C][O][C]
InChI: InChI=1S/C60H90O26/c1-26(2)9-13-35(63)27(3)60(74)42(84-57-52(80-28(4)62)50(37(65)24-78-57)86-56-51(43(66)36(64)23-77-56)85-53(73)29-10-14-38(75-7)39(19-29)76-8)21-34-32-12-11-30-20-31(15-17-58(30,5)33(32)16-18-59(34,60)6)81-55-49(72)47(70)45(68)41(83-55)25-79-54-48(71)46(69)44(67)40(22-61)82-54/h10-11,14,19,26-27,31-34,36-37,40-52,54-57,61,64-72,74H,9,12-13,15-18,20-25H2,1-8H3/t27-,31-,32+,33-,34-,36+,37-,40+,41+,42-,43-,44+,45+,46-,47-,48+,49+,50-,51+,52+,54+,55+,56-,57-,58-,59-,60+/m0/s1
Topological polar surface area: 385.0
XLogP: 0.6
The molecule is a member of the class of benzamides resulting from the formal condensation of the carboxy group of 4-amino-5-(ethylsulfonyl)-2-methoxybenzoic acid with the primary amino group of 2-(aminomethyl)-1-ethylpyrrolidine. It is a potent, selective dopamine D2 and D3 receptor antagonist. It is an atypical antipsychotic/antischizophrenic agent with limited extrapyrimidal side effects. It has a role as a second generation antipsychotic, a xenobiotic and an environmental contaminant. It is a member of pyrrolidines, an aromatic amine, a sulfone, a member of benzamides and an aromatic amide.
IUPAC name: 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
SMILES: CCN1CCCC1CN=C(O)c1cc(S(=O)(=O)CC)c(N)cc1OC
SELFIES: [C][C][N][C][C][C][C][Ring1][Branch1][C][N][=C][Branch1][C][O][C][=C][C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][C][N][C][=C][Ring1][N][O][C]
InChI: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
Topological polar surface area: 110.0
XLogP: 1.5
The molecule is an acetate ester obtained by formal condensation of the carboxy group of acetic acid with the hydroxy group of 5-bromo-4-chloroindoxyl. It has a role as a chromogenic compound. It is a bromoindole, a chloroindole and an acetate ester. It derives from an indoxyl.
IUPAC name: (5-bromo-4-chloro-1H-indol-3-yl) acetate
SMILES: CC(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12
SELFIES: [C][C][=Branch1][C][=O][O][C][=C][NH1][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][O][Ring1][Branch2]
InChI: InChI=1S/C10H7BrClNO2/c1-5(14)15-8-4-13-7-3-2-6(11)10(12)9(7)8/h2-4,13H,1H3
Topological polar surface area: 42.1
XLogP: 3.1
The molecule is a very long-chain omega-3 fatty acid that is dotriacontapentaenoic acid having five double bonds located at positions 17, 20, 23, 26 and 29 (the 17Z,20Z,23Z,26Z,29Z-isomer). It is an omega-3 fatty acid and a dotriacontapentaenoic acid. It is a conjugate acid of a (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoate.
IUPAC name: (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoic acid
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCC(=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][=Branch1][C][=O][O]
InChI: InChI=1S/C32H54O2/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/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-31H2,1H3,(H,33,34)/b4-3-,7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 37.3
XLogP: 12.1
The molecule is a 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one that has S configuration. It is a conjugate base of a (S)-donepezil(1+). It is an enantiomer of a (R)-donepezil.
IUPAC name: (2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILES: COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(Cc3ccccc3)CC1)C2
SELFIES: [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Branch1][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m0/s1
Topological polar surface area: 38.8
XLogP: 4.3
The molecule is a quaternary ammonium ion consisting of L-histidine with a 3-(trimethylammonio)-3-carboxypropyl group at the 2-position of the the imidazole ring. It is a conjugate acid of a diphthinate.
IUPAC name: [(1S)-3-[5-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-2-yl]-1-carboxypropyl]-trimethylazanium
SMILES: C[N+](C)(C)[C@@H](CCc1ncc(C[C@H](N)C(=O)O)[nH]1)C(=O)O
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch1][C][C][C][=N][C][=C][Branch1][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][NH1][Ring1][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H22N4O4/c1-17(2,3)10(13(20)21)4-5-11-15-7-8(16-11)6-9(14)12(18)19/h7,9-10H,4-6,14H2,1-3H3,(H2-,15,16,18,19,20,21)/p+1/t9-,10-/m0/s1
Topological polar surface area: 129.0
XLogP: -2.9
The molecule is a diterpenoid isolated from Sesquicillium candelabrum and has been shown to act as a blocker of the voltage-gated potassium channel Kv1.3. It has a role as a metabolite and a potassium channel blocker. It is a cyclic ether, a diterpenoid, an organic heterotricyclic compound, a tertiary alcohol, a member of 4-pyranones and a ketene acetal.
IUPAC name: 3-[[(3R,4aR,6aR,7R,10aR,10bS)-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-8-methylidene-1,2,3,4a,5,6,7,9,10,10a-decahydrobenzo[f]chromen-7-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one
SMILES: C=C1CC[C@@H]2[C@](C)(CC[C@H]3O[C@@H](C(C)(C)O)CC[C@@]23C)[C@@H]1Cc1c(OC)oc(C)c(C)c1=O
SELFIES: [C][=C][C][C][C@@H1][C@][Branch1][C][C][Branch2][Ring1][Branch2][C][C][C@H1][O][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][C][C@@][Ring1][#C][Ring1][#Branch2][C][C@@H1][Ring2][Ring1][Ring2][C][C][=C][Branch1][Ring1][O][C][O][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][#Branch2][=O]
InChI: InChI=1S/C28H42O5/c1-16-9-10-21-27(6,13-12-23-28(21,7)14-11-22(33-23)26(4,5)30)20(16)15-19-24(29)17(2)18(3)32-25(19)31-8/h20-23,30H,1,9-15H2,2-8H3/t20-,21-,22-,23-,27-,28+/m1/s1
Topological polar surface area: 65.0
XLogP: 4.9
The molecule is a glycosyloxyflavone that is myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside] in which the hydroxy group at position 6 of the glucosyl group has been acylated by a caffeoyl [(1E)-1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-3-yl] group. It derives from a myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside]. It is a conjugate acid of a myricetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](1-).
IUPAC name: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES: C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][N][O][C][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring2][Ring1][Branch1][=O][C@H1][Branch2][Ring2][O][O][C@@H1][O][C@H1][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][=Branch1][O]
InChI: InChI=1S/C36H36O20/c1-12-25(44)30(49)34(56-35-31(50)29(48)27(46)22(54-35)11-51-23(43)5-3-13-2-4-16(38)17(39)6-13)36(52-12)55-33-28(47)24-18(40)9-15(37)10-21(24)53-32(33)14-7-19(41)26(45)20(42)8-14/h2-10,12,22,25,27,29-31,34-42,44-46,48-50H,11H2,1H3/b5-3+/t12-,22+,25-,27+,29-,30+,31+,34+,35-,36-/m0/s1
Topological polar surface area: 332.0
XLogP: 0.3
The molecule is an organic anion that is the conjugate base of 3-amino-4,7-dihydroxycoumarin, obtained by selective deprotonation of the 7-hydroxy group It is a conjugate base of a 3-amino-4,7-dihydroxycoumarin.
IUPAC name: 3-amino-7-hydroxy-2-oxochromen-4-olate
SMILES: Nc1c(O)c2ccc([O-])cc2oc1=O
SELFIES: [N][C][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][O][C][Ring1][N][=O]
InChI: InChI=1S/C9H7NO4/c10-7-8(12)5-2-1-4(11)3-6(5)14-9(7)13/h1-3,11-12H,10H2/p-1
Topological polar surface area: 95.6
XLogP: 1.1
The molecule is the iminium cation of malachite green isothiocyanate. It has a role as a fluorochrome. It is a tertiary amine and an iminium ion.
IUPAC name: [4-[[4-(dimethylamino)phenyl]-(4-isothiocyanatophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILES: CN(C)c1ccc(C(=C2C=CC(=[N+]=C=S)C=C2)c2ccc(N(C)C)cc2)cc1
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][=C][=C][C][=C][C][=Branch1][Ring2][=N+1][=C][=S][C][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C24H24N3S/c1-26(2)22-13-7-19(8-14-22)24(18-5-11-21(12-6-18)25-17-28)20-9-15-23(16-10-20)27(3)4/h5-16H,1-4H3/q+1
Topological polar surface area: 50.7
XLogP: 6.2
The molecule is an aromatic amino acid consisting of anthranilic acid carrying an N-(trifluoromethyl)phenyl substituent. An analgesic and anti-inflammatory, it is used in rheumatic disorders. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an antipyretic. It is an aromatic amino acid and an organofluorine compound. It derives from a diphenylamine, an anthranilic acid and a (trifluoromethyl)benzene. It is a conjugate acid of a flufenamate.
IUPAC name: 2-[3-(trifluoromethyl)anilino]benzoic acid
SMILES: O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2]
InChI: InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
Topological polar surface area: 49.3
XLogP: 5.2
The molecule is a hydroxy saturated fatty acid anion that is the conjugate base of 12-hydroxyoctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy saturated fatty acid anion. It is a conjugate base of a 12-hydroxyoctadecanoic acid.
IUPAC name: 12-hydroxyoctadecanoate
SMILES: CCCCCCC(O)CCCCCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H36O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1
Topological polar surface area: 60.4
XLogP: 7.0
The molecule is a scyllo-inositol phosphate having the phosphate at the 4-position and a guanidino group in place of the hydroxyl at position 1. It is a conjugate acid of a 1-guanidino-1-deoxy-scyllo-inositol 4-phosphate(1-).
IUPAC name: [(2R,3S,5R,6S)-4-(diaminomethylideneamino)-2,3,5,6-tetrahydroxycyclohexyl] dihydrogen phosphate
SMILES: N=C(N)NC1[C@@H](O)[C@H](O)C(OP(=O)(O)O)[C@H](O)[C@H]1O
SELFIES: [N][=C][Branch1][C][N][N][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][O]
InChI: InChI=1S/C7H16N3O8P/c8-7(9)10-1-2(11)4(13)6(5(14)3(1)12)18-19(15,16)17/h1-6,11-14H,(H4,8,9,10)(H2,15,16,17)/t1?,2-,3+,4+,5-,6?
Topological polar surface area: 212.0
XLogP: -5.7
The molecule is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate groups of phosphoenolpyruvic acid. It has a role as a fundamental metabolite. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a phosphoenolpyruvic acid.
IUPAC name: 2-phosphonatooxyprop-2-enoate
SMILES: C=C(OP(=O)([O-])[O-])C(=O)[O-]
SELFIES: [C][=C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-3
Topological polar surface area: 113.0
XLogP: -0.6