introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a phenylindole that is 1H-indole which is substituted on the nitrogen by a p-chlorophenyl group, at position 5 by chlorine, and at position 3 by a piperidin-4-yl group, which is itself substituted on the nitrogen by a 2-(2-oxoimidazolidin-1-yl)ethyl group. It has a role as a serotonergic antagonist, an alpha-adrenergic antagonist, a H1-receptor antagonist and a second generation antipsychotic. It is a phenylindole, an organofluorine compound, an organochlorine compound, a heteroarylpiperidine and an imidazolidinone.
IUPAC name: 1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]imidazolidin-2-one
SMILES: OC1=NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
SELFIES: [O][C][=N][C][C][N][Ring1][Branch1][C][C][N][C][C][C][Branch2][Ring1][=C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][P][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)
Topological polar surface area: 40.5
XLogP: 4.1
The molecule is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of L-alanyl-L-phenylalanyl-L-proline with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a tripeptide.
IUPAC name: (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide
SMILES: C[C@H](N)C(O)=N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(O)=Nc1ccc2ccccc2c1
SELFIES: [C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C27H30N4O3/c1-18(28)25(32)30-23(16-19-8-3-2-4-9-19)27(34)31-15-7-12-24(31)26(33)29-22-14-13-20-10-5-6-11-21(20)17-22/h2-6,8-11,13-14,17-18,23-24H,7,12,15-16,28H2,1H3,(H,29,33)(H,30,32)/t18-,23-,24-/m0/s1
Topological polar surface area: 105.0
XLogP: 3.2
The molecule is a labdane diterpenoid that is labda-8(17),14-diene substituted by a (R)-hydroxy group at position 13 and an alpha-hydroperoxy group at position 7. Isolated from the aerial parts of Aster spathulifolius, it exhibits moderate cytotoxicity against human cancer cells. It has a role as a metabolite and an antineoplastic agent. It is a labdane diterpenoid, a peroxol and a tertiary alcohol.
IUPAC name: (3R)-5-[(1R,3R,4aS,8aS)-3-hydroperoxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
SMILES: C=C[C@](C)(O)CC[C@H]1C(=C)[C@H](OO)C[C@H]2C(C)(C)CCC[C@]12C
SELFIES: [C][=C][C@][Branch1][C][C][Branch1][C][O][C][C][C@H1][C][=Branch1][C][=C][C@H1][Branch1][Ring1][O][O][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@][Ring1][#C][Ring1][Branch2][C]
InChI: InChI=1S/C20H34O3/c1-7-19(5,21)12-9-15-14(2)16(23-22)13-17-18(3,4)10-8-11-20(15,17)6/h7,15-17,21-22H,1-2,8-13H2,3-6H3/t15-,16+,17-,19-,20+/m0/s1
Topological polar surface area: 49.7
XLogP: 4.5
The molecule is a 3-hydroxy steroid that is 17beta-estradiol substituted by a beta-hydroxy group at position 16. It has a role as a human xenobiotic metabolite and an anti-inflammatory drug. It is a 16beta-hydroxy steroid, a 17beta-hydroxy steroid, a 3-hydroxy steroid and a member of phenols. It derives from a 17beta-estradiol. It derives from a hydride of an estrane.
IUPAC name: (8R,9S,13S,14S,16S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](O)[C@@H]2O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17+,18+/m1/s1
Topological polar surface area: 60.7
XLogP: 2.5
The molecule is the 5'-selenonooxyphosphate ester of adenosine. It has a role as a mouse metabolite. It contains a selenono group. It derives from an adenosine.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl selenono hydrogen phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][Se][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Ring1][S][O]
InChI: InChI=1S/C10H14N5O10PSe/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 229.0
The molecule is a fructopyranose having D-configuration. It has a role as a sweetening agent. It is a fructopyranose, a D-fructose and a cyclic hemiketal.
IUPAC name: (3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILES: OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1
Topological polar surface area: 110.0
XLogP: -2.8
The molecule is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and 8-carboxyoctanoyl respectively. It has a role as a PPARgamma agonist. It derives from a nonanedioic acid. It is a conjugate acid of a 1-O-hexadecyl-2-(8-carboxyoctanoyl)-sn-glycero-3-phosphocholine(1-).
IUPAC name: [(2R)-2-(8-carboxyoctanoyloxy)-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C33H66NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-40-29-31(30-42-44(38,39)41-28-26-34(2,3)4)43-33(37)25-22-19-17-18-21-24-32(35)36/h31H,5-30H2,1-4H3,(H-,35,36,38,39)/t31-/m1/s1
Topological polar surface area: 131.0
XLogP: 8.3
The molecule is a hydroxydocosahexaenoic acid that consists of 4Z,7Z,11E,13Z,16Z,19Z-docosahexaenoic acid bearing an additional 10-hydroxy substituent. It has a role as a metabolite.
IUPAC name: (4Z,7Z,11E,13Z,16Z,19Z)-10-hydroxydocosa-4,7,11,13,16,19-hexaenoic acid
SMILES: CC/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][=C][\C][Branch1][C][O][C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-21(23)19-16-13-10-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18,21,23H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+
Topological polar surface area: 57.5
XLogP: 5.1
The molecule is a naphthoate ester obtained by formal condensation of the carboxy group of 2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid with the 5-hydroxy group of (1aS,5R,6R,6aE,9aR)-5-hydroxy-1a-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-6-yl 2,6-dideoxy-2-(methylamino)-alpha-D-galactopyranoside. The chromophoric part of neocarzinostatin, it is tightly and non-covelently bound to a 113-membered apoprotein, which serves to protect it and release it to the target DNA. It has a role as an antineoplastic agent. It is a monosaccharide derivative, a cyclopentacyclononaoxirene, a D-galactosaminide, a dioxolane and a naphthoate ester.
IUPAC name: [(4S,6R,9E,11R,12R)-11-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy-4-[(4R)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.04,6]trideca-1(13),9-dien-2,7-diyn-12-yl] 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate
SMILES: CN[C@H]1[C@@H](O[C@@H]2/C3=C/C#C[C@H]4O[C@@]4([C@H]4COC(=O)O4)C#CC3=C[C@H]2OC(=O)c2c(O)ccc3c(C)cc(OC)cc23)O[C@H](C)[C@H](O)[C@@H]1O
SELFIES: [C][N][C@H1][C@@H1][Branch2][Branch1][#C][O][C@@H1][/C][=C][/C][#C][C@H1][O][C@@][Ring1][Ring1][Branch1][O][C@H1][C][O][C][=Branch1][C][=O][O][Ring1][=Branch1][C][#C][C][Ring1][S][=C][C@H1][Ring2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][Ring1][=Branch2][O][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=N][O]
InChI: InChI=1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/b21-6+/t17-,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1
Topological polar surface area: 175.0
XLogP: 2.0
The molecule is a 2-methylbutanoyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of (S)-2-methylbutanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (S)-2-methylbutanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(2S)-2-methylbutanoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC[C@H](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@H1][Branch1][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t14-,15+,18+,19+,20-,24+/m0/s1
Topological polar surface area: 400.0
XLogP: -4.6
The molecule is a diastereoisomeric mixture of aloin A (barbaloin) and aloin B (isobarbaloin), which have similar properties. It is a bitter-tasting, yellow-brown colored compound found in the exudate of at least 68 Aloe species at levels of up to 6.6% of leaf dry weight (making between 3% and 35% of the total exudate), and in another 17 species at indeterminate levels. It is used as a stimulant-laxative, treating constipation by inducing bowel movements. It has a role as a laxative and an EC 1.14.18.1 (tyrosinase) inhibitor. It contains an aloin A and an aloin B.
IUPAC name: 1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
SMILES: O=C1c2c(O)cccc2C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Ring2][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][=C][C][Branch1][Ring1][C][O][=C][C][Branch1][C][O][=C][Ring1][=Branch2][Ring2][Ring1][=N]
InChI: InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14?,17-,19+,20-,21+/m1/s1
Topological polar surface area: 168.0
XLogP: -0.1
The molecule is a nucleobase analogue that is uracil in which the oxo group at C-2 is replaced by a thioxo group. It has a role as an antithyroid drug and a metabolite. It is a thiocarbonyl compound and a nucleobase analogue. It derives from a uracil.
IUPAC name: 2-sulfanylidene-1H-pyrimidin-4-one
SMILES: Oc1ccnc(S)n1
SELFIES: [O][C][=C][C][=N][C][Branch1][C][S][=N][Ring1][#Branch1]
InChI: InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
Topological polar surface area: 73.2
XLogP: -0.3
The molecule is a phenolate anion obtained by deprotonation of the 5-hydroxy group of norrubrofusarin. It is the major microspecies at pH 7.3. It is a conjugate base of a norrubrofusarin.
IUPAC name: 4,6-dihydroxy-2-methyl-8-oxobenzo[g]chromen-5-olate
SMILES: Cc1cc([O-])c2c(O)c3c(O)cc(=O)cc3cc2o1
SELFIES: [C][C][=C][C][Branch1][C][O-1][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Ring1][Branch2][C][=C][Ring1][=N][O][Ring2][Ring1][C]
InChI: InChI=1S/C14H10O5/c1-6-2-9(16)13-11(19-6)4-7-3-8(15)5-10(17)12(7)14(13)18/h2-5,16-18H,1H3/p-1
Topological polar surface area: 89.8
XLogP: 1.0
The molecule is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a nonyl group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of a nonylsulfamate.
IUPAC name: nonylsulfamic acid
SMILES: CCCCCCCCCNS(=O)(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C9H21NO3S/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h10H,2-9H2,1H3,(H,11,12,13)
Topological polar surface area: 74.8
XLogP: 2.8
The molecule is a mannosylinositol phosphorylceramide(1-) having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the C18 sphingoid base, and hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of a Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0).
IUPAC name: [(2S,3S)-2-(2,3-dihydroxyhexacosanoylamino)-3,4-dihydroxyoctadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C([O-])=N[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC
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][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O-1][=N][C@@H1][Branch2][Branch1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][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][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C56H110NO19P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-42(60)45(62)55(70)57-40(44(61)41(59)36-34-32-30-28-26-16-14-12-10-8-6-4-2)39-73-77(71,72)76-54-51(68)49(66)48(65)50(67)53(54)75-56-52(69)47(64)46(63)43(38-58)74-56/h40-54,56,58-69H,3-39H2,1-2H3,(H,57,70)(H,71,72)/p-1/t40-,41?,42?,43+,44-,45?,46+,47-,48+,49+,50-,51+,52-,53+,54+,56?/m0/s1
Topological polar surface area: 349.0
XLogP: 10.3
The molecule is a C-glycosyl compound that is isovitexin with the hydroxy group at position 7 replaced with a glucopyranosyl entity which in turn is substituted at position 6 by an isoferuloyl moiety. It has a role as a metabolite. It is a dihydroxyflavone, a cinnamate ester and a C-glycosyl compound. It derives from an isovitexin and an isoferulic acid.
IUPAC name: [(3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
SMILES: COc1ccc(/C=C/C(=O)OCC2OC(Oc3cc4oc(-c5ccc(O)cc5)cc(=O)c4c(O)c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc1O
SELFIES: [C][O][C][=C][C][=C][Branch2][#Branch1][C][/C][=C][/C][=Branch1][C][=O][O][C][C][O][C][Branch2][Branch1][#Branch1][O][C][=C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][C][=Branch1][C][=O][C][=Ring1][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][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][Ring2][#Branch1][O][C][=C][Ring2][Branch1][Ring2][O]
InChI: InChI=1S/C37H38O18/c1-50-20-8-2-15(10-18(20)40)3-9-26(42)51-14-25-30(44)33(47)35(49)37(55-25)54-23-12-22-27(19(41)11-21(52-22)16-4-6-17(39)7-5-16)31(45)28(23)36-34(48)32(46)29(43)24(13-38)53-36/h2-12,24-25,29-30,32-40,43-49H,13-14H2,1H3/b9-3+/t24-,25?,29-,30-,32+,33+,34-,35-,36+,37?/m1/s1
Topological polar surface area: 292.0
XLogP: 0.1
The molecule is a pyrimidine 2'-deoxyribonucleoside that is uridine in which the hydroxy group at position 2' has been replaced by two fluoro substituents. It is a metabolite of the drug gemcitabine. It has a role as a marine xenobiotic metabolite. It is a pyrimidine 2'-deoxyribonucleoside and an organofluorine compound.
IUPAC name: 1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILES: O=c1nc(O)ccn1C1O[C@H](CO)[C@@H](O)C1(F)F
SELFIES: [O][=C][N][=C][Branch1][C][O][C][=C][N][Ring1][#Branch1][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][Ring1][Branch2][Branch1][C][F][F]
InChI: InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7?/m1/s1
Topological polar surface area: 99.1
XLogP: -1.3
The molecule is an azaspiro compound that is 8-azaspiro[4.5]decane-7,9-dione substituted at the nitrogen atom by a 4-(piperazin-1-yl)butyl group which in turn is substituted by a pyrimidin-2-yl group at the N(4) position. It has a role as an anxiolytic drug, a sedative, a serotonergic agonist and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is an azaspiro compound, a member of pyrimidines, a N-arylpiperazine, a N-alkylpiperazine, a member of piperidones and an organic heteropolycyclic compound. It is a conjugate base of a buspirone(1+).
IUPAC name: 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILES: O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
SELFIES: [O][=C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring1][O][C][C][C][C][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N]
InChI: InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
Topological polar surface area: 69.6
XLogP: 2.6
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxylic acid group of pravastatin. It is a conjugate base of a pravastatin.
IUPAC name: (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21
SELFIES: [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C@H1][Branch1][C][O][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][C][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O-1][C@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/p-1/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1
Topological polar surface area: 127.0
XLogP: 2.3
The molecule is a benzoate ester in which 4-N-butylbenzoic acid and 2-(dimethylamino)ethanol have combined to form the ester bond; a local ester anaesthetic (ester caine) used for surface and spinal anaesthesia. It has a role as a local anaesthetic. It is a benzoate ester and a tertiary amino compound.
IUPAC name: 2-(dimethylamino)ethyl 4-(butylamino)benzoate
SMILES: CCCCNc1ccc(C(=O)OCCN(C)C)cc1
SELFIES: [C][C][C][C][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][O][C][C][N][Branch1][C][C][C][C][=C][Ring1][=C]
InChI: InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3
Topological polar surface area: 41.6
XLogP: 3.7
The molecule is a monosaccharide derivative that is the 3-O-methyl derivative of alpha-L-rhamnopyranose. An epitope identified from the glycolipids isolated from Mycobacterium peregrinum. It has a role as an epitope. It derives from an alpha-L-rhamnopyranose.
IUPAC name: (2R,3R,4R,5S,6S)-4-methoxy-6-methyloxane-2,3,5-triol
SMILES: CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]1O
SELFIES: [C][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C7H14O5/c1-3-4(8)6(11-2)5(9)7(10)12-3/h3-10H,1-2H3/t3-,4-,5+,6+,7+/m0/s1
Topological polar surface area: 79.2
XLogP: -1.6
The molecule is a nucleotide-sugar having ADP as the nucleotide fragment and 2-O-succinyl-D-ribofuranos-5-yl as the sugar component. It is a nucleotide-sugar and a hemisuccinate. It derives from an ADP-D-ribose. It is a conjugate acid of a 2''-O-succinyl-ADP-D-ribose(3-).
IUPAC name: 4-[(3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl]oxy-4-oxobutanoic acid
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2OC(O)[C@H](OC(=O)CCC(=O)O)[C@@H]2O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][=N][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][=N][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C@@H1][Ring1][=C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C19H27N5O17P2/c20-16-11-17(22-5-21-16)24(6-23-11)18-14(30)12(28)7(38-18)3-36-42(32,33)41-43(34,35)37-4-8-13(29)15(19(31)39-8)40-10(27)2-1-9(25)26/h5-8,12-15,18-19,28-31H,1-4H2,(H,25,26)(H,32,33)(H,34,35)(H2,20,21,22)/t7-,8-,12-,13-,14-,15-,18-,19?/m1/s1
Topological polar surface area: 335.0
XLogP: -6.1
The molecule is the (S)-enantiomer of sarin; the less active enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a neurotoxin. It is an enantiomer of a (S)-sarin.
IUPAC name: 2-[fluoro(methyl)phosphoryl]oxypropane
SMILES: CC(C)O[P@@](C)(=O)F
SELFIES: [C][C][Branch1][C][C][O][P@@][Branch1][C][C][=Branch1][C][=O][F]
InChI: InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1
Topological polar surface area: 26.3
XLogP: 0.8
The molecule is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 10-hydroxystearic acid. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 10-PAHSA(1-).
IUPAC name: 10-hexadecanoyloxyoctadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][=Branch2][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/C34H66O4/c1-3-5-7-9-11-12-13-14-15-16-17-23-27-31-34(37)38-32(28-24-20-10-8-6-4-2)29-25-21-18-19-22-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)/p-1
Topological polar surface area: 66.4
XLogP: 14.9