introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 2,2-dimethylazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.
IUPAC name: [(1S,4R)-4-[2-amino-6-(2,2-dimethylazetidin-1-yl)purin-9-yl]cyclopent-2-en-1-yl]methanol
SMILES: CC1(C)CCN1c1nc(=N)[nH]c2c1ncn2[C@H]1C=C[C@@H](CO)C1
SELFIES: [C][C][Branch1][C][C][C][C][N][Ring1][Branch1][C][=N][C][=Branch1][C][=N][NH1][C][=C][Ring1][#Branch1][N][=C][N][Ring1][Branch1][C@H1][C][=C][C@@H1][Branch1][Ring1][C][O][C][Ring1][#Branch1]
InChI: InChI=1S/C16H22N6O/c1-16(2)5-6-22(16)14-12-13(19-15(17)20-14)21(9-18-12)11-4-3-10(7-11)8-23/h3-4,9-11,23H,5-8H2,1-2H3,(H2,17,19,20)/t10-,11+/m1/s1
Topological polar surface area: 93.1
XLogP: 1.2
The molecule is a monoterpenoid that is (2E)-oct-2-enoic acid substituted by hydroxy group at position 8 and methyl groups at positions 2 and 6 respectively (the 6R stereoisomer). Isolated from the Chinese herb Cistanche salsa, It exhibits anti-osteoporotic activity. It has a role as a metabolite and a bone density conservation agent. It is a monoterpenoid and a hydroxy monocarboxylic acid.
IUPAC name: (E,6R)-8-hydroxy-2,6-dimethyloct-2-enoic acid
SMILES: C/C(=C\CC[C@@H](C)CCO)C(=O)O
SELFIES: [C][/C][=Branch1][O][=C][\C][C][C@@H1][Branch1][C][C][C][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H18O3/c1-8(6-7-11)4-3-5-9(2)10(12)13/h5,8,11H,3-4,6-7H2,1-2H3,(H,12,13)/b9-5+/t8-/m1/s1
Topological polar surface area: 57.5
XLogP: 1.9
The molecule is a hydroxyaurone that is aurone substituted by hydroxy groups at positions 6 and 4' respectively. It has a role as a plant metabolite. It derives from an aurone.
IUPAC name: (2Z)-6-hydroxy-2-[(4-hydroxyphenyl)methylidene]-1-benzofuran-3-one
SMILES: O=C1/C(=C/c2ccc(O)cc2)Oc2cc(O)ccc21
SELFIES: [O][=C][/C][=Branch1][=N][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][C]
InChI: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)7-14-15(18)12-6-5-11(17)8-13(12)19-14/h1-8,16-17H/b14-7-
Topological polar surface area: 66.8
XLogP: 2.9
The molecule is an organic thiophosphate that is O,O-dimethyl hydrogen phosphorothioate in which the hydrogen atom of the hydroxy group is replaced by a 3-methyl-4-(methylsulfanyl)phenyl group. It exhibits acaricidal and insecticidal activities. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical, an avicide, an EC 3.1.1.8 (cholinesterase) inhibitor and an insecticide. It derives from a 4-(methylsulfanyl)-m-cresol.
IUPAC name: dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-lambda5-phosphane
SMILES: COP(=S)(OC)Oc1ccc(SC)c(C)c1
SELFIES: [C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][=C][Branch1][Ring1][S][C][C][Branch1][C][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3
Topological polar surface area: 85.1
XLogP: 4.1
The molecule is an organic heteropentacyclic compound that is a mycotoxic indole alkaloid, consisting of fumitremorgin C lacking the 9-methoxy substituent. It has a role as a mycotoxin. It is an indole alkaloid and an organic heteropentacyclic compound.
IUPAC name: (1S,12S,15S)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione
SMILES: CC(C)=C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21
SELFIES: [C][C][Branch1][C][C][=C][C@H1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C@H1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][O][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C21H23N3O2/c1-12(2)10-17-19-14(13-6-3-4-7-15(13)22-19)11-18-20(25)23-9-5-8-16(23)21(26)24(17)18/h3-4,6-7,10,16-18,22H,5,8-9,11H2,1-2H3/t16-,17-,18-/m0/s1
Topological polar surface area: 56.4
XLogP: 3.0
The molecule is a BODIPY dye and a methyl ester. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.
IUPAC name: methyl 2-[4-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)phenoxy]acetate
SMILES: COC(=O)C[O+]=C1C=CC(=c2ccc3n2[B-](F)(F)n2c(ccc2-c2cccs2)C=3)C=C1
SELFIES: [C][O][C][=Branch1][C][=O][C][O+1][=C][C][=C][C][=Branch2][Ring2][C][=C][C][=C][C][N][Ring1][Branch1][B-1][Branch1][C][F][Branch1][C][F][N][C][=Branch1][=N][=C][C][=C][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][C][=Ring1][S][C][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C22H17BF2N2O3S/c1-29-22(28)14-30-18-8-4-15(5-9-18)19-10-6-16-13-17-7-11-20(21-3-2-12-31-21)27(17)23(24,25)26(16)19/h2-13H,14H2,1H3
Topological polar surface area: 71.7
The molecule is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of 5-phospho-L-arabinonic acid. Major microspecies at pH 7.3. It is a 4-hydroxy monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 5-phospho-L-arabinonic acid.
IUPAC name: (2R,3S,4S)-2,3,4-trihydroxy-5-phosphonatooxypentanoate
SMILES: O=C([O-])[C@H](O)[C@@H](O)[C@@H](O)COP(=O)([O-])[O-]
SELFIES: [O][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C5H11O9P/c6-2(1-14-15(11,12)13)3(7)4(8)5(9)10/h2-4,6-8H,1H2,(H,9,10)(H2,11,12,13)/p-3/t2-,3-,4+/m0/s1
Topological polar surface area: 173.0
XLogP: -3.4
The molecule is a member of the class of dihydroflavonols that is the 2,3-dihydro derivative of gossypetin. It is a hexahydroxyflavanone, a member of 3'-hydroxyflavanones, a member of dihydroflavonols, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a gossypetin.
IUPAC name: (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxy-2,3-dihydrochromen-4-one
SMILES: O=C1c2c(O)cc(O)c(O)c2O[C@H](c2ccc(O)c(O)c2)[C@H]1O
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C15H12O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,13-14,16-20,22H/t13-,14+/m0/s1
Topological polar surface area: 148.0
XLogP: 1.1
The molecule is a beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is (17Z)-hexacosenoyl. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.
IUPAC name: (Z)-N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacos-17-enamide
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
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][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][C][C][C]
InChI: InChI=1S/C50H97NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h17-18,43-45,47-50,52-53,55-57H,3-16,19-42H2,1-2H3,(H,51,54)/b18-17-/t43-,44+,45+,47+,48-,49+,50+/m0/s1
Topological polar surface area: 149.0
XLogP: 16.3
The molecule is an aminobenzoic acid that is anthranilic acid substituted by a hydroxy group at position 3 and a methyl group at position 4. It has a role as a bacterial metabolite. It is a monohydroxybenzoic acid and an aminobenzoic acid. It derives from an anthranilic acid. It is a conjugate acid of a 3-hydroxy-4-methylanthranilate.
IUPAC name: 2-amino-3-hydroxy-4-methylbenzoic acid
SMILES: Cc1ccc(C(=O)O)c(N)c1O
SELFIES: [C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][N][=C][Ring1][#Branch2][O]
InChI: InChI=1S/C8H9NO3/c1-4-2-3-5(8(11)12)6(9)7(4)10/h2-3,10H,9H2,1H3,(H,11,12)
Topological polar surface area: 83.6
XLogP: 1.3
The molecule is dianion of barbituric acid arising from deprotonation at the N-1 and C-5 positions. It is a conjugate base of a barbituric acid.
IUPAC name: 6-oxo-1H-pyrimidine-2,4-diolate
SMILES: [O-]c1cc([O-])nc(O)n1
SELFIES: [O-1][C][=C][C][Branch1][C][O-1][=N][C][Branch1][C][O][=N][Ring1][Branch2]
InChI: InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)/p-2
Topological polar surface area: 87.6
XLogP: 0.5
The molecule is an aminobenzoic acid that is benzoic acid substutited by a hydroxyamino group at position 2. It has a role as a bacterial metabolite. It is an aminobenzoic acid and a member of hydroxylamines.
IUPAC name: 2-(hydroxyamino)benzoic acid
SMILES: O=C(O)c1ccccc1NO
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][O]
InChI: InChI=1S/C7H7NO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4,8,11H,(H,9,10)
Topological polar surface area: 69.6
XLogP: 1.5
The molecule is an oxazinane alkaloid that is methyl (4S)-1,3-oxazinane-4-carboxylate substituted by a (1H-pyrrol-2-yl group at position 2 and a 2-methylheptyl group at position 5. Isolated from Celastrus angulatus, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of pyrroles, an alkaloid, an oxazinane and a methyl ester.
IUPAC name: methyl (2R,4S,5R)-5-(2-methylheptyl)-2-(1H-pyrrol-2-yl)-1,3-oxazinane-4-carboxylate
SMILES: CCCCCC(C)C[C@H]1CO[C@H](c2ccc[nH]2)N[C@@H]1C(=O)OC
SELFIES: [C][C][C][C][C][C][Branch1][C][C][C][C@H1][C][O][C@H1][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][N][C@@H1][Ring1][O][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C18H30N2O3/c1-4-5-6-8-13(2)11-14-12-23-17(15-9-7-10-19-15)20-16(14)18(21)22-3/h7,9-10,13-14,16-17,19-20H,4-6,8,11-12H2,1-3H3/t13?,14-,16-,17+/m0/s1
Topological polar surface area: 63.4
XLogP: 3.9
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxopalmitoyl-CoA. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an 11,12-saturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxopalmitoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxohexadecanoylsulfanyl)ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCCCC(=O)CC(=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][=Branch1][C][=O][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/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/t26-,30-,31-,32+,36-/m1/s1
Topological polar surface area: 417.0
XLogP: 0.1
The molecule is an organic cation obtained by protonation of the secondary amino function of N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine.
IUPAC name: 2,3-dihydro-1,4-benzodioxin-3-ylmethyl-[2-(2,6-dimethoxyphenoxy)ethyl]azanium
SMILES: COc1cccc(OC)c1OCC[NH2+]CC1COc2ccccc2O1
SELFIES: [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][NH2+1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2]
InChI: InChI=1S/C19H23NO5/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14/h3-9,14,20H,10-13H2,1-2H3/p+1
Topological polar surface area: 62.8
XLogP: 2.9
The molecule is zwitterionic form of L-threonine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a L-threonine.
IUPAC name: (2S,3R)-2-azaniumyl-3-hydroxybutanoate
SMILES: C[C@@H](O)[C@H](N)C(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
Topological polar surface area: 88.0
XLogP: -2.3
The molecule is the dianion of Alexa Fluor 488 para-isomer. It has a role as a fluorochrome. It is an organosulfonate oxoanion and a xanthene dye.
IUPAC name: 3-amino-9-(2,5-dicarboxyphenyl)-6-iminoxanthene-4,5-disulfonate
SMILES: N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)[O-])c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
SELFIES: [N][=C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][C][N][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][O][O][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C21H14N2O11S2/c22-13-5-3-10-15(12-7-8(20(24)25)1-2-9(12)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30/h1-7,22H,23H2,(H,24,25)(H,26,27)(H,28,29,30)(H,31,32,33)/p-2
Topological polar surface area: 265.0
XLogP: -0.2
The molecule is tetraanion of (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It is a conjugate base of a (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(E,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]hept-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: C/C(=C\CC[C@@H](C)[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)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][S][=C][\C][C][C@@H1][Branch1][C][C][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][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/C48H78N7O20P3S/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/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/b26-9+/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1
Topological polar surface area: 461.0
XLogP: -0.8
The molecule is a semisynthetic echinocandin anti-fungal drug. It is active against Aspergillus and Candida species and is used for the treatment of invasive candidiasis. It is an azamacrocycle, a heterodetic cyclic peptide, a semisynthetic derivative, an echinocandin and an antibiotic antifungal drug.
IUPAC name: N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
SMILES: CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)N=C(O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)N=C(O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)N=C(O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)N=C4O)cc3)cc2)cc1
SELFIES: [C][C][C][C][C][O][C][=C][C][=C][Branch2][#Branch2][Ring1][C][=C][C][=C][Branch2][=Branch2][#Branch1][C][=C][C][=C][Branch2][Branch2][O][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][N][=C][Branch1][C][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][=C][Branch1][C][O][C@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@@H1][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][=C][Ring2][Branch1][=Branch1][O][C][=C][Ring2][Branch1][S][C][=C][Ring2][=Branch1][=Branch1][C][=C][Ring2][=Branch1][N]
InChI: InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1
Topological polar surface area: 377.0
XLogP: 2.3
The molecule is a rose oxide in which both of the stereocentres have R configuration. It is also known as (-)-trans-rose oxide. It is an enantiomer of a (2S,4S)-rose oxide.
IUPAC name: (2R,4R)-4-methyl-2-(2-methylprop-1-enyl)oxane
SMILES: CC(C)=C[C@H]1C[C@H](C)CCO1
SELFIES: [C][C][Branch1][C][C][=C][C@H1][C][C@H1][Branch1][C][C][C][C][O][Ring1][#Branch1]
InChI: InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3/t9-,10+/m1/s1
Topological polar surface area: 9.2
XLogP: 2.9
The molecule is an N-acylglycinate resulting from the deprotonation of the carboxy group of N-oleoylglycine. It is believed to be an intermediate in oleamide biosynthesis. The major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-oleoylglycine.
IUPAC name: 2-[[(Z)-octadec-9-enoyl]amino]acetate
SMILES: CCCCCCCC/C=C\CCCCCCCC([O-])=NCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][Branch1][C][O-1][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h9-10H,2-8,11-18H2,1H3,(H,21,22)(H,23,24)/p-1/b10-9-
Topological polar surface area: 69.2
XLogP: 7.3
The molecule is a benzenesulfonate resulting from the deprotonation of both the carboxy group and the sulfo group of 4-carboxy-4'-sulfoazobenzene; the major species at pH 7.3. It is a member of benzenesulfonates, a monocarboxylic acid anion and a member of azobenzenes. It is a conjugate base of a 4-carboxy-4'-sulfoazobenzene.
IUPAC name: 4-[(4-sulfonatophenyl)diazenyl]benzoate
SMILES: O=C([O-])c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][Branch1][N][=N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C13H10N2O5S/c16-13(17)9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)21(18,19)20/h1-8H,(H,16,17)(H,18,19,20)/p-2
Topological polar surface area: 130.0
XLogP: 2.5
The molecule is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and myristoyl. It is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol and a tetradecanoate ester. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol.
IUPAC name: [(2R)-2-acetyloxy-3-hexadecoxypropyl] tetradecanoate
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCCCC)OC(C)=O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C@H1][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C35H68O5/c1-4-6-8-10-12-14-16-17-18-20-22-24-26-28-30-38-31-34(40-33(3)36)32-39-35(37)29-27-25-23-21-19-15-13-11-9-7-5-2/h34H,4-32H2,1-3H3/t34-/m1/s1
Topological polar surface area: 61.8
XLogP: 13.9
The molecule is a organic heterotetracyclic compound that is pyrido[4,3-b]carbazole carrying two methyl substituents at positions 5 and 11. It has a role as an antineoplastic agent and a plant metabolite. It is an organic heterotetracyclic compound, an organonitrogen heterocyclic compound, a polycyclic heteroarene and an indole alkaloid.
IUPAC name: 5,11-dimethyl-6H-pyrido[4,3-b]carbazole
SMILES: Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12
SELFIES: [C][C][=C][C][=C][N][=C][C][Ring1][=Branch1][=C][Branch1][C][C][C][=C][Ring1][O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]
InChI: InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3
Topological polar surface area: 28.7
XLogP: 4.8
The molecule is a N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 22 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
IUPAC name: N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]docosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
SELFIES: [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][=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@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C45H89NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-40(49)46-37(35-54-45-44(53)43(52)42(51)39(34-47)55-45)41(50)38(48)32-29-26-23-21-20-22-25-28-31-36(2)3/h36-39,41-45,47-48,50-53H,4-35H2,1-3H3,(H,46,49)/t37-,38+,39+,41-,42+,43-,44+,45+/m0/s1
Topological polar surface area: 169.0
XLogP: 13.0