introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a cyclodepsipeptide antibiotic that is isolated from Streptomyces sp. SNA15896 and also exhibits antitumour activity. It has a role as a bacterial metabolite. It is a peptide antibiotic, a hydroxyquinoline, a heterodetic cyclic peptide, a dithioacetal and a cyclodepsipeptide.
SMILES: CC(C)S[C@@H]1SC[C@H]2C(=O)N(C)[C@]3(C[C@@H]3C)C(=O)OC[C@@H](NC(=O)c3nc4ccccc4cc3O)C(O)=N[C@@H](C)C(=O)N(C)[C@@H]1C(=O)N(C)[C@]1(C[C@@H]1C)C(=O)OC[C@@H](NC(=O)c1nc3ccccc3cc1O)C(O)=N[C@@H](C)C(=O)N2C
SELFIES: [C][C][Branch1][C][C][S][C@@H1][S][C][C@H1][C][=Branch1][C][=O][N][Branch1][C][C][C@][Branch1][=Branch1][C][C@@H1][Ring1][Ring1][C][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Ring2][Ring2][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C@][Branch1][=Branch1][C][C@@H1][Ring1][Ring1][C][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][=Branch1][=Branch2][C]
InChI: InChI=1S/C55H66N10O14S2/c1-26(2)81-51-42-50(75)65(10)55(22-28(55)4)53(77)79-24-35(60-45(70)40-38(66)19-31-15-11-13-17-33(31)58-40)43(68)56-29(5)47(72)62(7)37(25-80-51)49(74)64(9)54(21-27(54)3)52(76)78-23-36(44(69)57-30(6)48(73)63(42)8)61-46(71)41-39(67)20-32-16-12-14-18-34(32)59-41/h11-20,26-30,35-37,42,51,66-67H,21-25H2,1-10H3,(H,56,68)(H,57,69)(H,60,70)(H,61,71)/t27-,28-,29-,30-,35+,36+,37-,42+,51-,54-,55-/m0/s1
Topological polar surface area: 367.0
XLogP: 4.7
The molecule is a zwtterion obtained by transfer of a proton from the 2-hydroxy to the primary amino group of 4-amino-4-de(dimethylamino)anhydrotetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a 4-amino-4-de(dimethylamino)anhydrotetracycline.
IUPAC name: (4S,4aS,12aR)-4-azaniumyl-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate
SMILES: Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(O)=C(C(=N)O)C(=O)[C@@H](N)[C@@H]1C2
SELFIES: [C][C][=C][C][=Branch2][Ring1][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][N][Ring1][#Branch1][C][=Branch1][C][=O][C@][Branch1][C][O][C][Branch1][C][O][=C][Branch1][=Branch1][C][=Branch1][C][=N][O][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C@@H1][Ring1][=N][C][Ring2][Ring1][O]
InChI: InChI=1S/C20H18N2O7/c1-6-7-3-2-4-10(23)11(7)15(24)12-8(6)5-9-14(21)16(25)13(19(22)28)18(27)20(9,29)17(12)26/h2-4,9,14,23-24,27,29H,5,21H2,1H3,(H2,22,28)/t9-,14-,20-/m0/s1
Topological polar surface area: 189.0
XLogP: 1.5
The molecule is an icosanoid anion that is the conjugate base of (5Z,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3 It is a long-chain fatty acid anion and a hydroperoxyicosapentaenoate. It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a (5Z,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoic acid.
IUPAC name: (5Z,9E,11Z,14Z,17Z)-8-hydroperoxyicosa-5,9,11,14,17-pentaenoate
SMILES: CC/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CCCC(=O)[O-])OO
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][=C][\C][Branch1][N][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h3-4,6-7,9-11,13-14,16,19,23H,2,5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,14-11-,16-13+
Topological polar surface area: 69.6
XLogP: 5.2
The molecule is a hexadienedioic acid with unsaturation at positions 2 and 4. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 5-carboxypenta-2,4-dienoate.
IUPAC name: (2E,4E)-hexa-2,4-dienedioic acid
SMILES: O=C(O)/C=C/C=C/C(=O)O
SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1+,4-2+
Topological polar surface area: 74.6
XLogP: 0.2
The molecule is a member of 1,3-benzoxazoles, an organic perchlorate salt and a Cy3 dye. It has a role as a fluorochrome. It contains a diOC18(3)(1+).
IUPAC name: (2Z)-3-octadecyl-2-[(E)-3-(3-octadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;perchlorate
SMILES: CCCCCCCCCCCCCCCCCCN1C(=CC=Cc2[o+]c3ccccc3n2CCCCCCCCCCCCCCCCCC)Oc2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N][C][=Branch2][Ring2][Ring1][=C][C][=C][C][=O+1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][#Branch1].[O-1][Cl+3][Branch1][C][O-1][Branch1][C][O-1][O-1]
InChI: InChI=1S/C53H85N2O2.ClHO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-46-54-48-40-33-35-42-50(48)56-52(54)44-39-45-53-55(49-41-34-36-43-51(49)57-53)47-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2-1(3,4)5/h33-36,39-45H,3-32,37-38,46-47H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
Topological polar surface area: 104.0
The molecule is a beta-D-glucosiduronic acid having a 4-nitrophenyl substituent at the anomeric position. It has a role as a chromogenic compound. It is a beta-D-glucosiduronic acid and a C-nitro compound. It derives from a 4-nitrophenol.
IUPAC name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxane-2-carboxylic acid
SMILES: O=C(O)[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@@H1][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-3-1-5(2-4-6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1
Topological polar surface area: 162.0
XLogP: -0.2
The molecule is a tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid and a hydroxy substituent is located at position 11. It has a role as a metabolite. It is a sesquiterpenoid, a carbotricyclic compound and a 5-hydroxy monocarboxylic acid. It derives from a pentalenene. It is a conjugate acid of a 1-deoxy-11beta-hydroxypentalenate.
IUPAC name: (1R,2S,3R,5R,8S)-3-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid
SMILES: C[C@@H]1[C@H](O)C[C@H]2C(C(=O)O)=C[C@@H]3CC(C)(C)C[C@]312
SELFIES: [C][C@@H1][C@H1][Branch1][C][O][C][C@H1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][C@][Ring1][#Branch1][Ring1][P][Ring1][=N]
InChI: InChI=1S/C15H22O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11-12,16H,5-7H2,1-3H3,(H,17,18)/t8-,9-,11+,12-,15-/m1/s1
Topological polar surface area: 57.5
XLogP: 2.7
The molecule is a multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,4,4-trimethylhepta-2,5-dienoic acid. It is an unsaturated fatty acyl-CoA and a multi-methyl-branched fatty acyl-CoA. It derives from a coenzyme A.
IUPAC name: (2E,5E)-7-[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]ethylsulfanyl]-4,4,5-trimethyl-7-oxohepta-2,5-dienoic acid
SMILES: C/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)C(C)(C)/C=C/C(=O)O
SELFIES: [C][/C][=Branch2][#Branch1][Branch2][=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][C][Branch1][C][C][Branch1][C][C][/C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C31H48N7O19P3S/c1-17(30(2,3)8-6-20(40)41)12-21(42)61-11-10-33-19(39)7-9-34-28(45)25(44)31(4,5)14-54-60(51,52)57-59(49,50)53-13-18-24(56-58(46,47)48)23(43)29(55-18)38-16-37-22-26(32)35-15-36-27(22)38/h6,8,12,15-16,18,23-25,29,43-44H,7,9-11,13-14H2,1-5H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/b8-6+,17-12+/t18-,23-,24-,25+,29-/m1/s1
Topological polar surface area: 426.0
XLogP: -3.4
The molecule is a quassinoid that is picras-2-ene substituted by hydroxy groups at positions 11, 13 and 16, methoxy groups at positions 2 and 12 and an oxo group at position 1 (the 11alpha,12beta stereoisomer). It has a role as an antifeedant. It is a quassinoid, a lactol and an organic heterotetracyclic compound. It derives from a hydride of a picrasane.
IUPAC name: (1S,2S,6S,7S,9R,13R,14S,15R,16S,17R)-11,14,16-trihydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one
SMILES: COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(O)C[C@H]4[C@](C)(O)[C@H](OC)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C
SELFIES: [C][O][C][=C][C@@H1][Branch1][C][C][C@@H1][C][C@H1][O][C][Branch1][C][O][C][C@H1][C@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][=N][C@@][Ring2][Ring1][C][Branch1][C][C][C][Ring2][Ring1][Branch2][=O][C@@][Ring2][Ring1][Ring2][Ring1][#C][C]
InChI: InChI=1S/C22H34O7/c1-10-7-12(27-5)18(25)20(2)11(10)8-14-21(3)13(9-15(23)29-14)22(4,26)19(28-6)16(24)17(20)21/h7,10-11,13-17,19,23-24,26H,8-9H2,1-6H3/t10-,11+,13-,14-,15?,16+,17-,19-,20+,21-,22+/m1/s1
Topological polar surface area: 105.0
XLogP: 1.2
The molecule is an indolocarbazole compound having methoxy groups at positions 3 and 9 and an additional fused pyrrolidine-2,5-dione ring. It is an inhibitor of BRSK2 kinase, PDGF-dependent receptor autophosphorylation and cell proliferation. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an organic heterohexacyclic compound, an indolocarbazole and an aromatic ether.
IUPAC name: 7,19-dimethoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
SMILES: COc1ccc2[nH]c3c4[nH]c5ccc(OC)cc5c4c4c(c3c2c1)C(=O)N=C4O
SELFIES: [C][O][C][=C][C][=C][NH1][C][=C][NH1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][O][=C][C][=Branch1][N][=C][Ring1][#C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][N][=C][Ring1][=Branch2][O]
InChI: InChI=1S/C22H15N3O4/c1-28-9-3-5-13-11(7-9)15-17-18(22(27)25-21(17)26)16-12-8-10(29-2)4-6-14(12)24-20(16)19(15)23-13/h3-8,23-24H,1-2H3,(H,25,26,27)
Topological polar surface area: 96.2
XLogP: 3.6
The molecule is the amide obtained by formal condensation of the carboxylic acid group of F420-0 with the amino group of L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid. It has a role as a coenzyme. It is a member of pyrimidoquinolines and a ribitol phosphate. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin. It is a conjugate acid of a coenzyme alpha-F420-3(5-).
IUPAC name: (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(2S)-2-[hydroxy-[(2R,3S,4S)-2,3,4-trihydroxy-5-(2,4,8-trioxo-1H-pyrimido[4,5-b]quinolin-10-yl)pentoxy]phosphoryl]oxypropanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
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)=N[C@@H](CCC(O)=N[C@@H](CCC(=O)O)C(=O)O)C(=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][N][=C][Branch1][C][O][N][=C][Ring1][Branch2][Ring1][P][C][Branch1][C][O][=N][C@@H1][Branch2][Ring2][#Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][#Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C34H43N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,10-11,14,18-20,22-23,27,42-43,48H,4-9,12-13H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,46,47)(H,51,52)(H,53,54)(H,55,56)(H,58,59)(H2,38,39,50,57)/t14-,18-,19-,20-,22-,23+,27-/m0/s1
Topological polar surface area: 432.0
XLogP: -5.8
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,11Z,14Z,17Z,20Z)-hexacosapentaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-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,11Z,14Z,17Z,20Z)-hexacosa-2,11,14,17,20-pentaenethioate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC/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][=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/C47H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h8-9,11-12,14-15,17-18,26-27,34-36,40-42,46,57-58H,4-7,10,13,16,19-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/b9-8-,12-11-,15-14-,18-17-,27-26+/t36-,40-,41-,42+,46-/m1/s1
Topological polar surface area: 389.0
XLogP: 4.0
The molecule is pentaanion of methylmalonyl-CoA arising from deprotonation of carboxy, phosphate and diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a methylmalonyl-CoA.
IUPAC name: 3-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-methyl-3-oxopropanoate
SMILES: CC(C(=O)[O-])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][Branch1][=Branch1][C][=Branch1][C][=O][O-1][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/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t12?,13-,16-,17-,18+,22-/m1/s1
Topological polar surface area: 440.0
XLogP: -5.0
The molecule is a 5alpha-chloestane compound having a 3alpha-hydroxy substituent. It has a role as a human metabolite. It is a 3alpha-sterol and a 5alpha-cholestane.
IUPAC name: (3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-/m1/s1
Topological polar surface area: 20.2
XLogP: 9.4
The molecule is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by a hydroxy group at position 3, a methoxy group at position 9 and a prenyl group at position 10. Isolated from Erythrina glauca and Erythrina stricta, it exhibits anti-HIV-1 activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a member of pterocarpans, a member of phenols and an aromatic ether.
IUPAC name: (6aR,11aR)-9-methoxy-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
SMILES: COc1ccc2c(c1CC=C(C)C)O[C@H]1c3ccc(O)cc3OC[C@@H]21
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][O][=C][Ring1][=Branch1][C][C][=C][Branch1][C][C][C][O][C@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][C@@H1][Ring2][Ring1][Ring2][Ring1][O]
InChI: InChI=1S/C21H22O4/c1-12(2)4-6-15-18(23-3)9-8-14-17-11-24-19-10-13(22)5-7-16(19)21(17)25-20(14)15/h4-5,7-10,17,21-22H,6,11H2,1-3H3/t17-,21-/m0/s1
Topological polar surface area: 47.9
XLogP: 4.5
The molecule is an organic anion that is the conjugate base of 2-O,3-dimethylflaviolin, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2-O,3-dimethylflaviolin.
IUPAC name: 3-hydroxy-6-methoxy-7-methyl-5,8-dioxonaphthalen-1-olate
SMILES: COC1=C(C)C(=O)c2c(O)cc([O-])cc2C1=O
SELFIES: [C][O][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O-1][C][=C][Ring1][Branch2][C][Ring1][=C][=O]
InChI: InChI=1S/C12H10O5/c1-5-10(15)9-7(11(16)12(5)17-2)3-6(13)4-8(9)14/h3-4,13-14H,1-2H3/p-1
Topological polar surface area: 86.7
XLogP: 1.9
The molecule is a monovalent inorganic anion obtained by deprotonation of perbromic acid. It is a bromine oxoanion and a monovalent inorganic anion. It is a conjugate base of a perbromic acid.
IUPAC name: perbromate
SMILES: [O-][Br+3]([O-])([O-])[O-]
SELFIES: [O-1][Br+3][Branch1][C][O-1][Branch1][C][O-1][O-1]
InChI: InChI=1S/BrHO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1
Topological polar surface area: 74.3
XLogP: -1.3
The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxodotriacontanoyl-CoA (3-oxolacceroyl-CoA); major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It is a conjugate base of a 3-oxodotriacontanoyl-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-oxodotriacontanoylsulfanyl)ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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][C][C][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/C53H96N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h39-40,42,46-48,52,64-65H,4-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-4/t42-,46-,47-,48+,52-/m1/s1
Topological polar surface area: 417.0
XLogP: 8.8
The molecule is a penicillanic acid compound having a (6R)-amino substituent. The active nucleus common to all penicillins, it may be substituted at the 6-amino position to form the semisynthetic penicillins, resulting in a variety of antibacterial and pharmacologic characteristics. It has a role as an allergen. It derives from a penicillanic acid. It is a conjugate base of a 6-aminopenicillanate. It is a tautomer of a 6-aminopenicillanic acid zwitterion.
IUPAC name: (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O
SELFIES: [C][C][Branch1][C][C][S][C@@H1][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1
Topological polar surface area: 109.0
XLogP: -2.1
The molecule is an organofluorine compound that is 4-benzoylpyrazole in which the phenyl is substituted at position 3 by a (2,3-dihydroxypropyl)oxy group and in which the pyrazole moiety is substituted at positions 1 and 5 by a 4-fluorophenyl group and an amino group, respectively. It has a role as a protein kinase inhibitor. It is a benzoylpyrazole, an organofluorine compound, a primary amino compound and a member of propane-1,2-diols. It derives from a monofluorobenzene and a 4-benzoylpyrazole.
IUPAC name: [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]methanone
SMILES: Nc1c(C(=O)c2cccc(OC[C@@H](O)CO)c2)cnn1-c1ccc(F)cc1
SELFIES: [N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][O][C][C@@H1][Branch1][C][O][C][O][=C][Ring1][N][C][=N][N][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C19H18FN3O4/c20-13-4-6-14(7-5-13)23-19(21)17(9-22-23)18(26)12-2-1-3-16(8-12)27-11-15(25)10-24/h1-9,15,24-25H,10-11,21H2/t15-/m0/s1
Topological polar surface area: 111.0
XLogP: 2.2
The molecule is a seco-androstane that is 9,10-secoandrostane which is substituted by hydroxy groups at position 3, 4 and 17 and an oxo group at position 9 and in which the A-ring is aromatic. It has a role as a bacterial metabolite. It is a seco-androstane, a cyclic ketone and a member of catechols.
IUPAC name: (3aS,7aS)-4-[2-(2,3-dihydroxy-6-methylphenyl)ethyl]-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILES: Cc1ccc(O)c(O)c1CCC1C(=O)CC[C@]2(C)C(O)CC[C@@H]12
SELFIES: [C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C][C][=Branch1][C][=O][C][C][C@][Branch1][C][C][C][Branch1][C][O][C][C][C@@H1][Ring1][N][Ring1][#Branch1]
InChI: InChI=1S/C19H26O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,17,21-23H,4-6,8-10H2,1-2H3/t13?,14-,17?,19-/m0/s1
Topological polar surface area: 77.8
XLogP: 2.8
The molecule is an oxo dicarboxylic acid that is derived from 4-deoxy-D-glucaric acid by oxidation of the hydroxy group at position 5 to give the corresponding ketone. It is a 2-hydroxydicarboxylic acid, an oxo dicarboxylic acid, a 2-hydroxy carboxylic acid and a 3-hydroxy carboxylic acid. It derives from a D-glucaric acid. It is a conjugate acid of a 5-dehydro-4-deoxy-D-glucarate(1-).
IUPAC name: (2R,3S)-2,3-dihydroxy-5-oxohexanedioic acid
SMILES: O=C(O)C(=O)C[C@H](O)[C@@H](O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/t2-,4+/m0/s1
Topological polar surface area: 132.0
XLogP: -2.1