introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 24 carbons and 0 double bonds and is 2-hydroxylated. 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]-2-hydroxytetracosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(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][C][Branch1][C][O][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/C47H93NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-40(51)46(56)48-38(36-57-47-45(55)44(54)43(53)41(35-49)58-47)42(52)39(50)33-30-27-24-22-21-23-26-29-32-37(2)3/h37-45,47,49-55H,4-36H2,1-3H3,(H,48,56)/t38-,39+,40?,41+,42-,43+,44-,45+,47+/m0/s1
Topological polar surface area: 189.0
XLogP: 13.4
The molecule is a member of the class of oxazolidinones that is oxazolidin-2-one substituted at positions 3, 4 and 5 by (naphthalen-1-yl)acetyl, methyl and 3,5-bis(trifluoromethyl)phenyl groups respectively. An inhibitor of teichoic acid biosynthesis. It has a role as a teichoic acid biosynthesis inhibitor. It is an oxazolidinone, a carbamate ester, a member of naphthalenes, a member of (trifluoromethyl)benzenes and a dicarboximide. It derives from an oxazolidin-2-one.
IUPAC name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(2-naphthalen-1-ylacetyl)-1,3-oxazolidin-2-one
SMILES: C[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)Cc1cccc2ccccc12
SELFIES: [C][C@H1][C@@H1][Branch2][Ring1][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][O][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
InChI: InChI=1S/C24H17F6NO3/c1-13-21(16-9-17(23(25,26)27)12-18(10-16)24(28,29)30)34-22(33)31(13)20(32)11-15-7-4-6-14-5-2-3-8-19(14)15/h2-10,12-13,21H,11H2,1H3/t13-,21-/m0/s1
Topological polar surface area: 46.6
XLogP: 6.3
The molecule is a carbohydrate acid comprising 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid (Kdo) having a 5-deoxy-4-epi-2,3-dehydro-Kdo moiety attached via an unusual (4->8) non-glycosidic linkage. It derives from a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid.
IUPAC name: (2R,4R,5R,6R)-6-[(1R)-2-[[(2S,4R)-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydro-2H-pyran-4-yl]oxy]-1-hydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(O)C1=C[C@H](OC[C@@H](O)[C@H]2O[C@@](O)(C(=O)O)C[C@@H](O)[C@H]2O)C[C@@H]([C@H](O)CO)O1
SELFIES: [O][=C][Branch1][C][O][C][=C][C@H1][Branch2][Ring1][=N][O][C][C@@H1][Branch1][C][O][C@H1][O][C@@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@H1][Ring1][O][O][C][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C16H24O13/c17-4-8(19)10-1-6(2-11(28-10)14(22)23)27-5-9(20)13-12(21)7(18)3-16(26,29-13)15(24)25/h2,6-10,12-13,17-21,26H,1,3-5H2,(H,22,23)(H,24,25)/t6-,7-,8-,9-,10+,12-,13-,16-/m1/s1
Topological polar surface area: 224.0
XLogP: -3.3
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,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosaheptaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosaheptaenoyl-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,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-2,8,11,14,17,20,23-heptaenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC/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/C47H72N7O17P3S/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/h5-6,8-9,11-12,14-15,17-18,20-21,26-27,34-36,40-42,46,57-58H,4,7,10,13,16,19,22-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,27-26+/t36-,40-,41-,42+,46-/m1/s1
Topological polar surface area: 389.0
XLogP: 2.6
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of quinclorac. The major species at pH 7.3. It is a conjugate base of a quinclorac.
IUPAC name: 3,7-dichloroquinoline-8-carboxylate
SMILES: O=C([O-])c1c(Cl)ccc2cc(Cl)cnc12
SELFIES: [O][=C][Branch1][C][O-1][C][=C][Branch1][C][Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][N][=C][Ring1][N][Ring1][#Branch1]
InChI: InChI=1S/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15)/p-1
Topological polar surface area: 53.0
XLogP: 3.6
The molecule is a hydroperoxyoctadecatrienoate that is the conjugate base of (9Z,11E,13R,15Z)-13-hydroperoxyoctadecatrienoic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3. It is a conjugate base of a (9Z,11E,13R,15Z)-13-hydroperoxyoctadecatrienoic acid.
IUPAC name: (9Z,11E,13R,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoate
SMILES: CC/C=C\C[C@H](/C=C/C=C\CCCCCCCC(=O)[O-])OO
SELFIES: [C][C][/C][=C][\C][C@H1][Branch1][P][/C][=C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,11-3-,15-12+/t17-/m1/s1
Topological polar surface area: 69.6
XLogP: 5.5
The molecule is an NADP obtained by formal reduction of the 1,6-position in the pyridine ring of beta-NAD. It is a NAD and a NAD(P)H. It is a conjugate acid of a 6-hydro-beta-NAD(2-).
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(5-carbamoyl-2H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILES: N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)CC=C1
SELFIES: [N][=C][Branch1][C][O][C][=C][N][Branch2][Branch1][S][C@@H1][O][C@H1][Branch2][Ring2][P][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][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][C][O][C][C][=C][Ring2][Ring2][=Branch2]
InChI: InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-2,4,7-8,10-11,13-16,20-21,29-32H,3,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
Topological polar surface area: 318.0
XLogP: -5.8
The molecule is an O-acyl-L-carnitine in which the acyl group is specified as fumaryl. It has a role as a metabolite. It is an O-acyl-L-carnitine and an O-fumarylcarnitine. It derives from a fumaric acid.
IUPAC name: (3R)-3-[(E)-3-carboxyprop-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILES: C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)/C=C/C(=O)O
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][O][C][=Branch1][C][=O][/C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H17NO6/c1-12(2,3)7-8(6-10(15)16)18-11(17)5-4-9(13)14/h4-5,8H,6-7H2,1-3H3,(H-,13,14,15,16)/b5-4+/t8-/m1/s1
Topological polar surface area: 104.0
XLogP: 0.1
The molecule is a pyrazolopyrazole that is 6,7-dihydro-1H,5H-pyrazolo[1,2-a]pyrazole-3-carboxylic acid which has been substituted at positions 2, 5 and 6 by methylsulfonyl, oxo, and amino groups, respectively, and in which the amino group has been condensed with the carboxy group of (2-amino-1,3-thiazol-4-yl)(oxo)acetic acid, the oxo group of which has been converted to the corresponding oxime O-allyl ether. It is a pyrazolopyrazole, an oxime O-ether, a member of 1,3-thiazoles, a sulfone, an amino acid and a monocarboxylic acid amide.
IUPAC name: (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-6-methylsulfonyl-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
SMILES: C=CCO/N=C(\C(O)=N[C@H]1CN2CC(S(C)(=O)=O)=C(C(=O)O)N2C1=O)c1csc(=N)[nH]1
SELFIES: [C][=C][C][O][/N][=C][Branch2][Ring2][Ring2][\C][Branch1][C][O][=N][C@H1][C][N][C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][N][C][Ring1][#C][=O][C][=C][S][C][=Branch1][C][=N][NH1][Ring1][=Branch1]
InChI: InChI=1S/C16H18N6O7S2/c1-3-4-29-20-11(9-7-30-16(17)19-9)13(23)18-8-5-21-6-10(31(2,27)28)12(15(25)26)22(21)14(8)24/h3,7-8H,1,4-6H2,2H3,(H2,17,19)(H,18,23)(H,25,26)/b20-11-/t8-/m0/s1
Topological polar surface area: 221.0
XLogP: -2.7
The molecule is a member of the class of acetophenones that is acetophenone which is substituted by a methyl group at position 2. It has a role as a fungal metabolite, an acaricide and a flavouring agent. It is a member of acetophenones and a member of toluenes.
IUPAC name: 1-(2-methylphenyl)ethanone
SMILES: CC(=O)c1ccccc1C
SELFIES: [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C]
InChI: InChI=1S/C9H10O/c1-7-5-3-4-6-9(7)8(2)10/h3-6H,1-2H3
Topological polar surface area: 17.1
XLogP: 2.0
The molecule is a member of the class of oxazolidines that is 2,3-dimethyl-1,2-oxazolidine carrying additional 3-pyridyl and 4-chlorophenyl substituents at positions 3 and 5 respectively. It is a member of pyridines, a member of oxazolidines and a member of monochlorobenzenes.
IUPAC name: 5-(4-chlorophenyl)-2,3-dimethyl-3-pyridin-3-yl-1,2-oxazolidine
SMILES: CN1OC(c2ccc(Cl)cc2)CC1(C)c1cccnc1
SELFIES: [C][N][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][N][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1]
InChI: InChI=1S/C16H17ClN2O/c1-16(13-4-3-9-18-11-13)10-15(20-19(16)2)12-5-7-14(17)8-6-12/h3-9,11,15H,10H2,1-2H3
Topological polar surface area: 25.4
XLogP: 3.2
The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
IUPAC name: N-[(E,2S,3R)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]-2-hydroxynonadecanamide
SMILES: CCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCC(C)C
SELFIES: [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][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C36H71NO4/c1-4-5-6-7-8-9-10-11-12-13-14-17-21-24-27-30-35(40)36(41)37-33(31-38)34(39)29-26-23-20-18-15-16-19-22-25-28-32(2)3/h26,29,32-35,38-40H,4-25,27-28,30-31H2,1-3H3,(H,37,41)/b29-26+/t33-,34+,35?/m0/s1
Topological polar surface area: 89.8
XLogP: 12.9
The molecule is the L-enantiomer of argininium(1+). It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a L-argininium(2+). It is a conjugate acid of a L-arginine. It is an enantiomer of a D-argininium(1+).
IUPAC name: (2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate
SMILES: N=C(N)NCCC[C@H]([NH3+])C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1
Topological polar surface area: 134.0
XLogP: -3.5
The molecule is a dihydroxydocosapentaenoic acid (DiHDPE) that is (8Z,15E,19Z)-docosa-8,10,13,15,19-pentaenoic acid carrying two hydroxy substituents at positions 7 and 17. An intermediate of specialized proresolving mediators It has a role as a specialised pro-resolving mediator and a human xenobiotic metabolite. It is a conjugate acid of a 7,17-dihydroxy-(8Z,15E,19Z)-docosa-8,10,13,15,19-pentaenoate.
IUPAC name: (8Z,15E,19Z)-7,17-dihydroxydocosa-8,10,13,15,19-pentaenoic acid
SMILES: CC/C=C\CC(O)/C=C/C=CCC=C/C=C\C(O)CCCCCC(=O)O
SELFIES: [C][C][/C][=C][\C][C][Branch1][C][O][/C][=C][/C][=C][C][C][=C][/C][=C][\C][Branch1][C][O][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H34O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-8,10-12,16-17,20-21,23-24H,2,4,9,13-15,18-19H2,1H3,(H,25,26)/b7-5?,8-6?,10-3-,16-11+,17-12-
Topological polar surface area: 77.8
XLogP: 4.3
The molecule is an 5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate that is the (R)-enantiomer of prasugrel (the racemate is a cardiovascular drug). It is a conjugate base of a (R)-prasugrel(1+). It is an enantiomer of a (S)-prasugrel.
IUPAC name: [5-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate
SMILES: CC(=O)Oc1cc2c(s1)CCN([C@@H](C(=O)C1CC1)c1ccccc1F)C2
SELFIES: [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][N][Branch2][Ring1][=Branch1][C@@H1][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3/t19-/m1/s1
Topological polar surface area: 74.8
XLogP: 3.6
The molecule is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of oleic acid. The monounsaturated analogue of the endocannabinoid anandamide It has a role as a PPARalpha agonist and an EC 3.5.1.23 (ceramidase) inhibitor. It is a N-(long-chain-acyl)ethanolamine, an endocannabinoid and a N-acylethanolamine 18:1. It derives from an oleic acid.
IUPAC name: (Z)-N-(2-hydroxyethyl)octadec-9-enamide
SMILES: CCCCCCCC/C=C\CCCCCCCC(O)=NCCO
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][Branch1][C][O][=N][C][C][O]
InChI: InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-
Topological polar surface area: 49.3
XLogP: 6.3
The molecule is a 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) arising from deprotonation of the phosphate OH groups of 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-myo-inositol-5'-phosphate); major species at pH 7.3. It is a 1-phosphatidyl-1D-myo-inositol 3-phosphate(3-) and a 1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate)(3-).
IUPAC name: [(1R,2R,3S,4R,5S,6S)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4,5,6-tetrahydroxycyclohexyl] phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring2][Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/p-3/t33-,36+,37+,38-,39-,40-,41+/m1/s1
Topological polar surface area: 265.0
XLogP: 8.9
The molecule is an N-acyl-amino acid obtained by formal condensation of the carboxy group of (2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoic acid with the amino group of N-methyl-L-tryptophanamide. A cell permeable broad-spectrum matrix metalloproteinase (MMP) inhibitor It has a role as an EC 3.4.24.24 (gelatinase A) inhibitor, a neuroprotective agent, an anti-inflammatory agent, an antibacterial agent and an antineoplastic agent. It is a L-tryptophan derivative, a hydroxamic acid and a N-acyl-amino acid.
IUPAC name: (2R)-N'-hydroxy-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide
SMILES: CN=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)[C@@H](CC(O)=NO)CC(C)C
SELFIES: [C][N][=C][Branch1][C][O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][Branch1][Branch2][C][C][Branch1][C][O][=N][O][C][C][Branch1][C][C][C]
InChI: InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
Topological polar surface area: 123.0
XLogP: 0.9
The molecule is an aromatic ether that is bisphenol F where the hydrogens of both hydroxy groups have been replaced by a oxiran-2-ylmethyl group. It is an aromatic ether, an epoxide and a diarylmethane. It derives from a bisphenol F.
IUPAC name: 2-[[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane
SMILES: c1cc(OCC2CO2)ccc1Cc1ccc(OCC2CO2)cc1
SELFIES: [C][=C][C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][=C][C][=C][Ring1][O][C][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O]
InChI: InChI=1S/C19H20O4/c1-5-16(20-10-18-12-22-18)6-2-14(1)9-15-3-7-17(8-4-15)21-11-19-13-23-19/h1-8,18-19H,9-13H2
Topological polar surface area: 43.5
XLogP: 3.2
The molecule is an organic cation that is the conjugate acid of SB 224289, arising from protonation of the tertiary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a SB 224289.
IUPAC name: [4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-(1'-methylspiro[6,7-dihydro-2H-furo[2,3-f]indole-3,4'-piperidin-1-ium]-5-yl)methanone
SMILES: Cc1[nH+]c(-c2ccc(-c3ccc(C(=O)N4CCc5cc6c(cc54)C4(CCN(C)CC4)CO6)cc3)c(C)c2)no1
SELFIES: [C][C][=NH1+1][C][Branch2][Branch1][S][C][=C][C][=C][Branch2][Ring2][P][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Branch1][O][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][O][Ring1][=N][C][=C][Ring2][Ring1][#Branch2][C][Branch1][C][C][=C][Ring2][Ring1][P][=N][O][Ring2][Ring2][=Branch1]
InChI: InChI=1S/C32H32N4O3/c1-20-16-25(30-33-21(2)39-34-30)8-9-26(20)22-4-6-23(7-5-22)31(37)36-13-10-24-17-29-27(18-28(24)36)32(19-38-29)11-14-35(3)15-12-32/h4-9,16-18H,10-15,19H2,1-3H3/p+1
Topological polar surface area: 72.9
XLogP: 5.6
The molecule is a monocarboxylic acid that is butanoic acid substituted by an amino group at position 4 and a 4-chlorophenyl group at position 3. It acts as a central nervous system depressant, GABA agonist and muscle relaxant. It has a role as a muscle relaxant, a central nervous system depressant and a GABA agonist. It is a monocarboxylic acid, a primary amino compound, a member of monochlorobenzenes and a gamma-amino acid.
IUPAC name: 4-amino-3-(4-chlorophenyl)butanoic acid
SMILES: NCC(CC(=O)O)c1ccc(Cl)cc1
SELFIES: [N][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
Topological polar surface area: 63.3
XLogP: -1.0
The molecule is an analogue of futalosine lacking the hypoxanthine moiety. It derives from a futalosine. It is a conjugate acid of a dehypoxanthine futalosinate.
IUPAC name: 3-[3-[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]propanoyl]benzoic acid
SMILES: O=C(O)c1cccc(C(=O)CC[C@H]2OC(O)[C@H](O)[C@@H]2O)c1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O][=C][Ring2][Ring1][C]
InChI: InChI=1S/C14H16O7/c15-9(7-2-1-3-8(6-7)13(18)19)4-5-10-11(16)12(17)14(20)21-10/h1-3,6,10-12,14,16-17,20H,4-5H2,(H,18,19)/t10-,11-,12-,14?/m1/s1
Topological polar surface area: 124.0
XLogP: -0.6
The molecule is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate base of a (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoic acid.
IUPAC name: (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate
SMILES: CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][C][O][C][Ring1][Ring1][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H32O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,11-15,20-21H,2,4,9-10,16-19H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,13-11-,14-3-,15-12-
Topological polar surface area: 52.7
XLogP: 6.0
The molecule is a dipeptide consisting of N-butyl-L-alaninamide having an (R)-2-amino-2-phenylacetyl residue attached to its alpha-amino nitrogen. It is a dipeptide and a L-alanine derivative.
IUPAC name: (2S)-2-[[(2R)-2-amino-2-phenylacetyl]amino]-N-butylpropanamide
SMILES: CCCCN=C(O)[C@H](C)N=C(O)[C@H](N)c1ccccc1
SELFIES: [C][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C15H23N3O2/c1-3-4-10-17-14(19)11(2)18-15(20)13(16)12-8-6-5-7-9-12/h5-9,11,13H,3-4,10,16H2,1-2H3,(H,17,19)(H,18,20)/t11-,13+/m0/s1
Topological polar surface area: 84.2
XLogP: 1.3
The molecule is a member of boric acids. It has a role as an astringent. It is a conjugate acid of a dihydrogenborate.
IUPAC name: boric acid
SMILES: OB(O)O
SELFIES: [O][B][Branch1][C][O][O]
InChI: InChI=1S/BH3O3/c2-1(3)4/h2-4H
Topological polar surface area: 60.7
The molecule is the 1-phospho derivative of alpha-D-ribose. It has a role as an Escherichia coli metabolite. It derives from an alpha-D-ribose. It is a conjugate acid of an alpha-D-ribose 1-phosphate(2-).
IUPAC name: [(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
SMILES: O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1
Topological polar surface area: 137.0
XLogP: -3.1
The molecule is a silyl ether that is 2,6-dihydroxypurine carrying three trimethylsilyl substituents at positions O-2, O-6 and N-7. It is a silyl ether, a member of purines and a N-silyl compound.
IUPAC name: trimethyl-(7-trimethylsilyl-2-trimethylsilyloxypurin-6-yl)oxysilane
SMILES: C[Si](C)(C)Oc1nc(O[Si](C)(C)C)c2c(ncn2[Si](C)(C)C)n1
SELFIES: [C][Si][Branch1][C][C][Branch1][C][C][O][C][=N][C][Branch1][#Branch2][O][Si][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=C][N][=C][N][Ring1][Branch1][Si][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][C]
InChI: InChI=1S/C14H28N4O2Si3/c1-21(2,3)18-10-15-12-11(18)13(19-22(4,5)6)17-14(16-12)20-23(7,8)9/h10H,1-9H3
Topological polar surface area: 62.1