introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a carbapenemcarboxylic acid having a 2-(acetamidovinyl)sulfanyl group at the 2-position and an (S)-1-hydroxyethyl group at the 6-position. It has a role as an antibacterial drug and a drug allergen. It is a carbapenemcarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid.
IUPAC name: (5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES: CC(O)=N/C=C/SC1=C(C(=O)O)N2C(=O)[C@H]([C@H](C)O)[C@H]2C1
SELFIES: [C][C][Branch1][C][O][=N][/C][=C][/S][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@H1][Branch1][C][C][O][C@H1][Ring1][Branch2][C][Ring1][=C]
InChI: InChI=1S/C13H16N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h3-4,6,8,10,16H,5H2,1-2H3,(H,14,17)(H,19,20)/b4-3+/t6-,8+,10+/m0/s1
Topological polar surface area: 132.0
XLogP: -0.4
The molecule is an anthracycline antibiotic that is produced by Streptomyces galilaeus and also exhibits antineoplastic activity. It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is an aminoglycoside, an anthracycline, a member of phenols, a polyketide, a disaccharide derivative, a member of tetracenequinones and a methyl ester. It derives from an aklavinone. It is a tautomer of an aclacinomycin S zwitterion.
IUPAC name: methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC
SELFIES: [C][C][C@@][Branch1][C][O][C][C@H1][Branch2][Ring2][#Branch2][O][C@H1][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Branch2][Ring1][Ring1][O][C@H1][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][=Branch2][C@H1][Branch1][C][C][O][Ring2][Ring1][Ring2][C][=C][Branch2][Ring1][=N][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring1][=C][=O][C@H1][Ring2][Ring2][N][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C36H45NO13/c1-7-36(45)14-23(49-24-12-20(37(4)5)34(16(3)48-24)50-25-13-22(39)30(40)15(2)47-25)27-18(29(36)35(44)46-6)11-19-28(33(27)43)32(42)26-17(31(19)41)9-8-10-21(26)38/h8-11,15-16,20,22-25,29-30,34,38-40,43,45H,7,12-14H2,1-6H3/t15-,16-,20-,22-,23-,24-,25-,29-,30+,34+,36+/m0/s1
Topological polar surface area: 202.0
XLogP: 2.9
The molecule is the 3-dehydro-2-deoxy derivative of D-gluconic acid. It is a ketoaldonic acid and a hexonic acid. It derives from a D-gluconic acid. It is a conjugate acid of a 3-dehydro-2-deoxy-D-gluconate.
IUPAC name: (4R,5R)-4,5,6-trihydroxy-3-oxohexanoic acid
SMILES: O=C(O)CC(=O)[C@H](O)[C@H](O)CO
SELFIES: [O][=C][Branch1][C][O][C][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h4,6-7,9,12H,1-2H2,(H,10,11)/t4-,6+/m1/s1
Topological polar surface area: 115.0
XLogP: -2.3
The molecule is a phosphonic ester, an organic phosphonate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and a nematicide.
IUPAC name: 3-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-1,3-thiazolidin-2-one
SMILES: CCOP(=O)(SC(C)CC)N1CCSC1=O
SELFIES: [C][C][O][P][=Branch1][C][=O][Branch1][Branch2][S][C][Branch1][C][C][C][C][N][C][C][S][C][Ring1][Branch1][=O]
InChI: InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3
Topological polar surface area: 97.2
XLogP: 2.0
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoic acid.
IUPAC name: (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=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][=Branch1][C][=O][O-1]
InChI: InChI=1S/C28H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-27H2,1H3,(H,29,30)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 40.1
XLogP: 10.6
The molecule is a carbotricyclic compound that is funalenone in which the methoxy group at position 2 has been demethylated to the corresponding hydroxy derivative. It is a carbotricyclic compound, a member of phenols and an enone. It is a conjugate acid of a 2,3,4,7,9-pentahydroxy-6-methyl-1H-phenalen-1-one(1-). It derives from a hydride of a phenalene.
IUPAC name: 4,6,7,8,9-pentahydroxy-3-methylphenalen-1-one
SMILES: CC1=CC(=O)c2c(O)c(O)c(O)c3c(O)cc(O)c1c23
SELFIES: [C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Ring2][Ring1][C][=C][Ring1][#C][Ring1][Branch2]
InChI: InChI=1S/C14H10O6/c1-4-2-5(15)9-11-8(4)6(16)3-7(17)10(11)13(19)14(20)12(9)18/h2-3,16-20H,1H3
Topological polar surface area: 118.0
XLogP: 2.4
The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of (16R)-deshydroxymethyl-stemmadenine. It is a conjugate acid of a (16R)-deshydroxymethyl-stemmadenine.
IUPAC name: methyl (1R,2R,16E)-16-ethylidene-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
SMILES: C/C=C1/CN2CCC3=C([NH2+]c4ccccc43)[C@H](C(=O)OC)[C@H]1CC2
SELFIES: [C][/C][=C][/C][N][C][C][C][=C][Branch1][N][NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C20H24N2O2/c1-3-13-12-22-10-8-14(13)18(20(23)24-2)19-16(9-11-22)15-6-4-5-7-17(15)21-19/h3-7,14,18,21H,8-12H2,1-2H3/p+1/b13-3-/t14-,18+/m0/s1
Topological polar surface area: 46.5
XLogP: 2.7
The molecule is an anionic C5 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinolinium substituents at either end. It has a role as a fluorochrome.
IUPAC name: 2-[(1E,3E,5E)-5-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
SMILES: CCN1c2cc3c(cc2C(C)=CC1(C)C)C(=CC=CC=CC1=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc2C1(C)CCCC(=O)[O-])C=C(C(C)(C)C)O3
SELFIES: [C][C][N][C][=C][C][=C][Branch1][P][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][C][Ring1][O][Branch1][C][C][C][C][=Branch2][Branch1][=Branch1][=C][C][=C][C][=C][C][=N+1][Branch1][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][Branch1][C][C][C][C][C][C][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring2][Branch1][C]
InChI: InChI=1S/C42H52N2O9S2/c1-9-44-35-26-36-32(25-31(35)28(2)27-41(44,6)7)29(23-38(53-36)40(3,4)5)15-11-10-12-16-37-42(8,20-13-17-39(45)46)33-24-30(55(50,51)52)18-19-34(33)43(37)21-14-22-54(47,48)49/h10-12,15-16,18-19,23-27H,9,13-14,17,20-22H2,1-8H3,(H2-,45,46,47,48,49,50,51,52)/p-1
Topological polar surface area: 184.0
XLogP: 5.8
The molecule is an optically active form of glutamine having L-configuration. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor, a nutraceutical, a micronutrient, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a glutamine family amino acid, a proteinogenic amino acid, a glutamine and a L-alpha-amino acid. It is a conjugate base of a L-glutaminium. It is a conjugate acid of a L-glutaminate. It is an enantiomer of a D-glutamine. It is a tautomer of a L-glutamine zwitterion.
IUPAC name: (2S)-2,5-diamino-5-oxopentanoic acid
SMILES: N=C(O)CC[C@H](N)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
Topological polar surface area: 106.0
XLogP: -3.1
The molecule is prostaglandin F2alpha in which the hydrogen at position 15 is substituted by methyl (S configuration). It is used as an abortifacient agent that is effective in both the first and second trimesters of pregnancy. It has a role as an oxytocic and an abortifacient. It derives from a prostaglandin F2alpha. It is a conjugate acid of a carboprost(1-).
IUPAC name: (Z)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
SMILES: CCCCC[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@@H]1O
SELFIES: [C][C][C][C][C][C@][Branch1][C][C][Branch1][C][O][/C][=C][/C@@H1][C@@H1][Branch1][N][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C@@H1][Ring1][#C][O]
InChI: InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19+,21+/m1/s1
Topological polar surface area: 98.0
XLogP: 2.9
The molecule is a tetracyclic triterpenoid isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is an epoxide, a cyclic terpene ketone, a tetracyclic triterpenoid and a methyl ester.
IUPAC name: methyl 4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxo-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoate
SMILES: COC(=O)C(CC(=O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
SELFIES: [C][O][C][=Branch1][C][=O][C][Branch1][#C][C][C][=Branch1][C][=O][C@@H1][O][C][Ring1][Ring1][Branch1][C][C][C][C@@H1][C][C][C@][Branch1][C][C][C][=C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C31H46O5/c1-27(2)23-10-9-21-20(29(23,5)14-13-24(27)33)12-16-30(6)19(11-15-31(21,30)7)18(26(34)35-8)17-22(32)25-28(3,4)36-25/h9,18-20,23,25H,10-17H2,1-8H3/t18?,19-,20-,23-,25-,29+,30-,31+/m0/s1
Topological polar surface area: 73.0
XLogP: 5.4
The molecule is a bromoamino acid comprising an L-tyrosine core with a bromo- substituent ortho to the hydroxy group on the benzene ring. It is a bromoamino acid, a L-tyrosine derivative, a member of bromobenzenes and a non-proteinogenic L-alpha-amino acid.
IUPAC name: (2S)-2-amino-3-(3-bromo-4-hydroxyphenyl)propanoic acid
SMILES: N[C@@H](Cc1ccc(O)c(Br)c1)C(=O)O
SELFIES: [N][C@@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H10BrNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
Topological polar surface area: 83.6
XLogP: -1.7
The molecule is a sesquiterpenoid that is benzoic acid substituted by a hydroxy group at position 3 and a (2S)-2-hydroxy-6-methylheptan-2-yl group at position 4. It has been isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a sesquiterpenoid, a monohydroxybenzoic acid and an aromatic alcohol.
IUPAC name: 3-hydroxy-4-[(2S)-2-hydroxy-6-methylheptan-2-yl]benzoic acid
SMILES: CC(C)CCC[C@](C)(O)c1ccc(C(=O)O)cc1O
SELFIES: [C][C][Branch1][C][C][C][C][C][C@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][O]
InChI: InChI=1S/C15H22O4/c1-10(2)5-4-8-15(3,19)12-7-6-11(14(17)18)9-13(12)16/h6-7,9-10,16,19H,4-5,8H2,1-3H3,(H,17,18)/t15-/m0/s1
Topological polar surface area: 77.8
XLogP: 3.6
The molecule is the conjugate base of loracarbef. It has a role as an allergen. It is a conjugate base of a loracarbef.
IUPAC name: (6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES: N[C@@H](C([O-])=N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1
SELFIES: [N][C@@H1][Branch2][Ring1][#C][C][Branch1][C][O-1][=N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][Cl][C][C][C@H1][Ring1][=N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/p-1/t10-,11-,12+/m1/s1
Topological polar surface area: 116.0
XLogP: -1.1
The molecule is an organic cation that is the conjugate acid of vancomycin, obtained by deprotonation of the carboxy group and protonation of the two amino functions; major species at pH 7.3. It is a conjugate acid of a vancomycin.
IUPAC name: (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-azaniumyl-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylazaniumyl)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate
SMILES: CN[C@H](CC(C)C)C(O)=N[C@H]1C(O)=N[C@@H](CC(=[NH2+])O)C(O)=N[C@H]2C(O)=N[C@H]3C(O)=N[C@H](C(O)=N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
SELFIES: [C][N][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=NH2+1][O][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][=N][C@H1][Branch2][Ring2][Branch2][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][C][Ring2][Ring1][#Branch1][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][=C][C][Ring2][Ring2][N][=C][C][=Branch2][Ring2][N][=C][Ring1][=Branch1][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][C][C@][Branch1][C][C][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][#Branch2][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C@H1][Ring2][#Branch1][#Branch2][O]
InChI: InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p+1/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1
Topological polar surface area: 540.0
XLogP: -2.0
The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine 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: [(E,2S,3R)-3-hydroxy-2-(2-hydroxynonadecanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[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][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][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C41H83N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-20-24-27-30-33-40(45)41(46)42-38(36-50-51(47,48)49-35-34-43(4,5)6)39(44)32-29-26-23-21-18-19-22-25-28-31-37(2)3/h29,32,37-40,44-45H,7-28,30-31,33-36H2,1-6H3,(H-,42,46,47,48)/b32-29+/t38-,39+,40?/m0/s1
Topological polar surface area: 128.0
XLogP: 12.3
The molecule is a 2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate that has (S)-configuration. It is a blocker of L- and T-type Ca(2+) channels. It has a role as a calcium channel blocker. It is an enantiomer of a (R)-efonidipine.
IUPAC name: 2-(N-benzylanilino)ethyl (4S)-5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILES: CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1
SELFIES: [C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][Branch2][Ring1][C][P][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=Branch2][=C][Branch1][C][C][N][Ring2][Ring2][N]
InChI: InChI=1S/C34H38N3O7P/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45/h5-17,20,31,35H,18-19,21-23H2,1-4H3/t31-/m0/s1
Topological polar surface area: 123.0
XLogP: 5.9
The molecule is a cyclodepsipeptide that is (together with pristinamycin IIA) a component of pristinamycin, an oral streptogramin antibiotic produced by Streptomyces pristinaespiralis. Pristinamycin exhibits bactericidal activity against Gram positive organisms including methicillin-resistant Staphylococcus aureus. It has a role as an antibacterial drug, an antimicrobial agent and a bacterial metabolite.
IUPAC name: N-[(3S,6S,12R,15S,16R,19S,22S)-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.06,10]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide
SMILES: CC[C@H]1N=C(O)[C@@H](N=C(O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)N=C(O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O
SELFIES: [C][C][C@H1][N][=C][Branch1][C][O][C@@H1][Branch1][#C][N][=C][Branch1][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][C][C][=Branch1][C][=O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][Ring2][Branch1][N][=O]
InChI: InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)/t26-,31-,32+,33+,34+,36+,37+/m1/s1
Topological polar surface area: 228.0
XLogP: 2.8
The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoyl-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] (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosa-7,10,13,16-tetraenethioate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@@H](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@@H1][Branch1][C][O][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/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,17-18,29-32,36-38,42,51,54-55H,4-7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b9-8-,12-11-,15-14-,18-17-/t31-,32-,36-,37-,38+,42-/m1/s1
Topological polar surface area: 409.0
XLogP: 0.6
The molecule is dianion of 2-oxoadipic acid arising from deprotonation of both carboxylic acid groups. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a dicarboxylic acid dianion and an oxo carboxylic acid anion. It is a conjugate base of a 2-oxoadipic acid.
IUPAC name: 2-oxohexanedioate
SMILES: O=C([O-])CCCC(=O)C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2
Topological polar surface area: 97.3
XLogP: 0.8
The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#22, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#22.
IUPAC name: 13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridecanoate
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCC(=O)[O-])[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][Ring1][O][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C19H36O6/c1-15-16(20)14-17(21)19(25-15)24-13-11-9-7-5-3-2-4-6-8-10-12-18(22)23/h15-17,19-21H,2-14H2,1H3,(H,22,23)/p-1/t15-,16+,17+,19+/m0/s1
Topological polar surface area: 99.0
XLogP: 4.4
The molecule is a furanocoumarin that is 8,9-dihydro-2H-furo[2,3-h][1]benzopyran-2-one carrying a prop-1-en-2-yl substituent at position 8. It has a role as a plant metabolite. It is a furanocoumarin and an olefinic compound.
IUPAC name: (8S)-8-prop-1-en-2-yl-8,9-dihydrofuro[2,3-h]chromen-2-one
SMILES: C=C(C)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][=C][Branch1][S][C][=C][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][O][=Ring1][#Branch1][O][Ring1][=C]
InChI: InChI=1S/C14H12O3/c1-8(2)12-7-10-11(16-12)5-3-9-4-6-13(15)17-14(9)10/h3-6,12H,1,7H2,2H3/t12-/m0/s1
Topological polar surface area: 35.5
XLogP: 3.2
The molecule is a meroterpenoid produced by Aspergillus nidulans. It has an oxygen-bridged pentacyclic structure which incorporates three lactone functionalities and a spiro union.
IUPAC name: (1R,2S,5S,7S,8S,9R,12S,13S)-8-hydroxy-2,6',6',9,13-pentamethyl-6,16-dimethylidenespiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,5'-pyran]-2',11,15-trione
SMILES: C=C1[C@]23C(=O)O[C@@H](C)[C@@]24O[C@]2(C(=C)[C@@]5(C=CC(=O)OC5(C)C)CC[C@@]32C)[C@@H](O)[C@]1(C)OC4=O
SELFIES: [C][=C][C@][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C@@][Ring1][#Branch1][O][C@][Branch2][Ring1][#C][C][=Branch1][C][=C][C@@][Branch1][#C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][Branch1][C][C][C][C][C][C@@][Ring2][Ring1][#Branch1][Ring1][#C][C][C@@H1][Branch1][C][O][C@][Ring2][Ring1][N][Branch1][C][C][O][C][Ring2][Ring1][Branch2][=O]
InChI: InChI=1S/C25H28O8/c1-12-21(7)16(27)24-13(2)22(9-8-15(26)31-19(22,4)5)11-10-20(24,6)23(12)17(28)30-14(3)25(23,33-24)18(29)32-21/h8-9,14,16,27H,1-2,10-11H2,3-7H3/t14-,16-,20-,21+,22+,23+,24+,25-/m0/s1
Topological polar surface area: 108.0
XLogP: 1.0