introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a hydroxyether that is ethanol substituted by a methoxy group at position 2. It has a role as a protic solvent and a solvent.
IUPAC name: 2-methoxyethanol
SMILES: COCCO
SELFIES: [C][O][C][C][O]
InChI: InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3
Topological polar surface area: 29.5
XLogP: -0.8
The molecule is a 1,3-thiazole that is substituted at positions 2 and 4 by isopropyl and methyl groups, respectively. A fruit flavour intensifier, it has a peach flavour with distinct vegetable and tropical notes. Also used in apricot, nectarine, durian, mango, pear and blackcurrant flavours. Present in Indonesian durian fruit (Durio zibethinus), red tomatoes, yeast extract, coriander seed oil, and roast meats. It has a role as a flavouring agent and a Maillard reaction product.
IUPAC name: 4-methyl-2-propan-2-yl-1,3-thiazole
SMILES: Cc1csc(C(C)C)n1
SELFIES: [C][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2]
InChI: InChI=1S/C7H11NS/c1-5(2)7-8-6(3)4-9-7/h4-5H,1-3H3
Topological polar surface area: 41.1
XLogP: 2.5
The molecule is a biaryl that is 5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,2'-bixanthene substituted by acetyloxy groups at C-5 and C-5', (acetyloxy)methyl group at C-10a and C-10a', hydroxy groups at C-1, C-1', C-8 and C-8', methyl groups at C-6 and C-6' and oxo groups at C-9 and C-9' respectively. A dimeric tetrahydroxanthone derivative isolated from Phomopsis longicolla, it exhibits antibacterial and cytotoxic activities. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is an acetate ester, a biaryl, a polyphenol and a member of xanthones.
IUPAC name: [(3R,4R,4aR)-7-[(5R,6R,10aR)-5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4-acetyloxy-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate
SMILES: CC(=O)OC[C@]12Oc3ccc(-c4ccc5c(c4O)C(O)=C4C(=O)C[C@@H](C)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)O5)c(O)c3C(O)=C1C(=O)C[C@@H](C)[C@H]2OC(C)=O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@][O][C][=C][C][=C][Branch2][Branch1][Ring1][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring1][N][Branch1][Branch2][C][O][C][Branch1][C][C][=O][O][Ring2][Ring1][Branch2][C][Branch1][C][O][=C][Ring2][Ring2][C][C][Branch1][C][O][=C][Ring2][Ring2][#Branch1][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C@H1][Ring2][Ring2][=N][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C38H38O16/c1-15-11-23(43)29-33(47)27-25(53-37(29,13-49-17(3)39)35(15)51-19(5)41)9-7-21(31(27)45)22-8-10-26-28(32(22)46)34(48)30-24(44)12-16(2)36(52-20(6)42)38(30,54-26)14-50-18(4)40/h7-10,15-16,35-36,45-48H,11-14H2,1-6H3/t15-,16-,35-,36-,37+,38+/m1/s1
Topological polar surface area: 239.0
XLogP: 2.7
The molecule is a withanolide that is withaferin A substituted by a hydroxy group at position 19. Isolated from Physalis longifolia, it exhibits antineoplastic activitiy. It has a role as an antineoplastic agent and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, an enone, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide, a 19-hydroxy steroid and an epoxy steroid. It derives from a withaferin A.
IUPAC name: (1S,2S,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-2-(hydroxymethyl)-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
SMILES: CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(CO)[C@H]4CC[C@]23C)C1
SELFIES: [C][C][=C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring2][=C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C@H1][O][C@][Ring1][Ring1][C@@H1][Branch1][C][O][C][=C][C][=Branch1][C][=O][C@][Ring1][Branch2][Branch1][Ring1][C][O][C@H1][Ring1][#C][C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C][C][Ring2][Ring2][C]
InChI: InChI=1S/C28H38O7/c1-14-10-21(34-25(33)17(14)12-29)15(2)18-4-5-19-16-11-24-28(35-24)23(32)7-6-22(31)27(28,13-30)20(16)8-9-26(18,19)3/h6-7,15-16,18-21,23-24,29-30,32H,4-5,8-13H2,1-3H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1
Topological polar surface area: 117.0
XLogP: 3.2
The molecule is an amino dicarboxylic acid that is heptanedioic acid in which a hydrogen at position 2 is replaced by an amino group. It is a component of the cell wall peptidoglycan of bacteria. It has a role as a bacterial metabolite. It is an amino dicarboxylic acid and a non-proteinogenic alpha-amino acid.
IUPAC name: 2-aminoheptanedioic acid
SMILES: NC(CCCCC(=O)O)C(=O)O
SELFIES: [N][C][Branch1][#Branch2][C][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H13NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)
Topological polar surface area: 101.0
XLogP: -2.6
The molecule is an amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a 6-O-sulfo-beta-D-glucosyl residue attached at the 3-position. It is an amino disaccharide and an oligosaccharide sulfate. It is a conjugate acid of a 2-acetamido-2-deoxy-3-O-(6-O-sulfonato-beta-D-glucosyl)-beta-D-galactose.
IUPAC name: [(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring1][=N][O][C@@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C14H25NO14S/c1-4(17)15-7-12(9(19)5(2-16)27-13(7)22)29-14-11(21)10(20)8(18)6(28-14)3-26-30(23,24)25/h5-14,16,18-22H,2-3H2,1H3,(H,15,17)(H,23,24,25)/t5-,6-,7-,8-,9+,10+,11-,12-,13-,14+/m1/s1
Topological polar surface area: 250.0
XLogP: -5.1
The molecule is a methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 3', 4' and 5'. It has a role as a plant metabolite. It derives from a flavone.
IUPAC name: 5,6,7,8-tetramethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
SMILES: COc1cc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc(OC)c1OC
SELFIES: [C][O][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][=C][O][Ring2][Ring1][Ring1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O][O][C]
InChI: InChI=1S/C22H24O9/c1-24-14-8-11(9-15(25-2)17(14)26-3)13-10-12(23)16-18(27-4)20(28-5)22(30-7)21(29-6)19(16)31-13/h8-10H,1-7H3
Topological polar surface area: 90.9
XLogP: 3.0
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of 20-hydroxyprostaglandin E1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a prostaglandin E1(1-). It is a conjugate base of a 20-hydroxyprostaglandin E1.
IUPAC name: 7-[(1R,2R,3R)-2-[(E,3S)-3,8-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoate
SMILES: O=C([O-])CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCCO
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][C][C][C@H1][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][/C][=C][/C@@H1][Branch1][C][O][C][C][C][C][C][O]
InChI: InChI=1S/C20H34O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h11-12,15-17,19,21-22,24H,1-10,13-14H2,(H,25,26)/p-1/b12-11+/t15-,16+,17+,19+/m0/s1
Topological polar surface area: 118.0
XLogP: 2.3
The molecule is a monocarboxylic acid that is propanoic acid substituted at position 2 by a chloro group (the S-enantiomer). It has a role as a neurotoxin. It is a monocarboxylic acid and a chlorocarboxylic acid. It derives from a propionic acid. It is a conjugate acid of a (S)-2-chloropropanoate.
IUPAC name: (2S)-2-chloropropanoic acid
SMILES: C[C@H](Cl)C(=O)O
SELFIES: [C][C@H1][Branch1][C][Cl][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/t2-/m0/s1
Topological polar surface area: 37.3
XLogP: 0.8
The molecule is dizwitterionic form of Ile(5)-angiotensin II (1-7) having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated. It is a tautomer of an Ile(5)-angiotensin II (1-7).
IUPAC name: (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-3-carboxylatopropanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate
SMILES: CC[C@H](C)[C@H](N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@@H](N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H](N)CC(=O)O)C(C)C)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][=Branch1][Ring1][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][P][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/t22-,26-,27-,28-,29-,30-,32-,33-/m0/s1
Topological polar surface area: 389.0
XLogP: -1.7
The molecule is a member of the class of hydroxyindoles that is indoxyl carrying additional chloro and bromo substituents at positions 4 and 5 respectively. It has a role as a chromogenic compound. It is a bromoindole, a member of hydroxyindoles, a chloroindole and a heteroaryl hydroxy compound. It derives from an indoxyl.
IUPAC name: 5-bromo-4-chloro-1H-indol-3-ol
SMILES: Oc1c[nH]c2ccc(Br)c(Cl)c12
SELFIES: [O][C][=C][NH1][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][O][Ring1][Branch2]
InChI: InChI=1S/C8H5BrClNO/c9-4-1-2-5-7(8(4)10)6(12)3-11-5/h1-3,11-12H
Topological polar surface area: 36.0
XLogP: 3.0
The molecule is a fifteen-membered glycopeptide comprising glycyl, 2-aminoindane-2-formyl, alanyl, glycyl, cyclohexylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
IUPAC name: (4S)-4-[[2-[[(2S,5R)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]-1,3-dihydroindene-2-carbonyl]amino]propanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
SMILES: C[C@H](N=C(O)C1(N=C(O)CN)Cc2ccccc2C1)C(O)=NCC(O)=N[C@@H](CC1CCCCC1)C(O)=N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=N)O)C(O)=NCC(=O)N1CCC[C@H]1C(O)=N[C@@H](CCCCN)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(=O)O)[C@@H](C)O
SELFIES: [C][C@H1][Branch2][Ring1][N][N][=C][Branch1][C][O][C][Branch1][Branch2][N][=C][Branch1][C][O][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][N][C][C][C@H1][Branch1][Ring1][C][N][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][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C74H116N18O28/c1-37(83-73(118)74(91-52(96)31-77)28-40-13-6-7-14-41(40)29-74)63(108)79-32-55(99)86-48(27-39-11-4-3-5-12-39)69(114)88-44(18-17-42(30-76)119-72-62(107)61(106)60(105)50(36-93)120-72)65(110)81-34-53(97)84-46(20-23-57(101)102)67(112)87-45(19-22-51(78)95)66(111)82-35-56(100)92-26-10-16-49(92)70(115)89-43(15-8-9-25-75)64(109)80-33-54(98)85-47(21-24-58(103)104)68(113)90-59(38(2)94)71(116)117/h6-7,13-14,37-39,42-50,59-62,72,93-94,105-107H,3-5,8-12,15-36,75-77H2,1-2H3,(H2,78,95)(H,79,108)(H,80,109)(H,81,110)(H,82,111)(H,83,118)(H,84,97)(H,85,98)(H,86,99)(H,87,112)(H,88,114)(H,89,115)(H,90,113)(H,91,96)(H,101,102)(H,103,104)(H,116,117)/t37-,38+,42+,43-,44-,45-,46-,47-,48-,49-,50+,59-,60-,61-,62+,72+/m0/s1
Topological polar surface area: 751.0
XLogP: -14.5
The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-canaline; major species at pH 7.3. It derives from a L-homoserine zwitterion. It is a tautomer of a L-canaline.
IUPAC name: (2S)-4-aminooxy-2-azaniumylbutanoate
SMILES: NOCC[C@H](N)C(=O)O
SELFIES: [N][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1
Topological polar surface area: 103.0
XLogP: -3.3
The molecule is a member of the class of purines that is purine substituted at C-2 by a 1-naphthyloxy group, at C-4 by a 4-morpholinophenylamino group, and at N-9 by a cyclohexyl group. It has a role as an osteogenesis regulator and a SMO receptor agonist. It is a member of purines, a member of morpholines, an aromatic ether and a secondary amino compound. It derives from a hydride of a 9H-purine.
IUPAC name: 9-cyclohexyl-N-(4-morpholin-4-ylphenyl)-2-naphthalen-1-yloxypurin-6-amine
SMILES: c1ccc2c(Oc3nc(Nc4ccc(N5CCOCC5)cc4)c4ncn(C5CCCCC5)c4n3)cccc2c1
SELFIES: [C][=C][C][=C][C][Branch2][Ring2][S][O][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][=C][N][=C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O][=N][Ring2][Ring1][N][=C][C][=C][C][Ring2][Ring2][Ring1][=C][Ring2][Ring2][#Branch1]
InChI: InChI=1S/C31H32N6O2/c1-2-9-25(10-3-1)37-21-32-28-29(33-23-13-15-24(16-14-23)36-17-19-38-20-18-36)34-31(35-30(28)37)39-27-12-6-8-22-7-4-5-11-26(22)27/h4-8,11-16,21,25H,1-3,9-10,17-20H2,(H,33,34,35)
Topological polar surface area: 77.3
XLogP: 6.5
The molecule is the L-enantiomer of iditol. It has a role as a fungal metabolite and a human metabolite. It is an enantiomer of a D-iditol.
IUPAC name: (2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
SMILES: OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
SELFIES: [O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1
Topological polar surface area: 121.0
XLogP: -3.1
The molecule is a triacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl while that at position 3 is specifed as lauroyl. It is a triacyl-sn-glycerol and a dodecanoate ester. It derives from an oleic acid and a dodecanoic acid.
IUPAC name: [(2S)-3-dodecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
InChI: InChI=1S/C51H94O6/c1-4-7-10-13-16-19-21-23-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-28-26-24-22-20-17-14-11-8-5-2/h23-26,48H,4-22,27-47H2,1-3H3/b25-23-,26-24-/t48-/m0/s1
Topological polar surface area: 78.9
XLogP: 20.1
The molecule is an indolyl alcohol carrying a hydroxymethyl group at position 3. It is a constituent of the cruciferous vegetables and had anticancer activity. It has a role as a plant metabolite and an antineoplastic agent.
IUPAC name: 1H-indol-3-ylmethanol
SMILES: OCc1c[nH]c2ccccc12
SELFIES: [O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2
Topological polar surface area: 36.0
XLogP: 1.1
The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of N-[(S)-{[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(phenoxy)phosphoryl]-L-alanine with the hydroxy group of 2-ethylbutan-1-ol. A broad-spectrum antiviral prodrug with potent in vitro antiviral activity against a diverse panel of RNA viruses such as Ebola virus, MERS-CoV and SARS-CoV. It is currently in Phase III clinical trials for the treatment of Covid-19 in adults. It has a role as an antiviral drug, a prodrug and an anticoronaviral agent. It is a carboxylic ester, a pyrrolotriazine, a nitrile, a phosphoramidate ester, a C-nucleoside and an aromatic amine. It derives from a GS-441524.
IUPAC name: 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILES: CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1
SELFIES: [C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][P@][=Branch1][C][=O][Branch2][Ring2][Branch1][O][C][C@H1][O][C@@][Branch1][Ring1][C][#N][Branch1][P][C][=C][C][=C][C][Branch1][C][N][=N][C][=N][N][Ring1][#Branch2][Ring1][#Branch1][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)/t17-,21+,23+,24+,27-,42-/m0/s1
Topological polar surface area: 204.0
XLogP: 1.9
The molecule is a peptide and carboxamide that is L-leucyl-L-phenylalaninamide, L-Leu-L-Phe-NH2, which has been acylated on the N-terminus by a Phe-Phe hydroxyethylene dipeptide isotere, 2R-benzyl-5S-tert-butoxycarbonylamino-4R-hydroxy-6-phenylhexanoic acid. Compounds based on the structure of L-685,458 are potent inhibitors of gamma-secretase, which mediates the final catalytic step that generates the amyloid beta-peptide (Abeta), which assembles into the neurotoxic aggregates in the brains of sufferers of Alzheimer's disease. It has a role as a peptidomimetic and an EC 3.4.23.46 (memapsin 2) inhibitor. It is a secondary alcohol, a peptide, a carbamate ester and a monocarboxylic acid amide. It contains a tert-butoxycarbonyl group.
IUPAC name: tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
SMILES: CC(C)C[C@H](N=C(O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)N=C(O)OC(C)(C)C)C(O)=N[C@@H](Cc1ccccc1)C(=N)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch2][Ring2][P][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=N][O]
InChI: InChI=1S/C39H52N4O6/c1-26(2)21-33(37(47)41-32(35(40)45)24-29-19-13-8-14-20-29)42-36(46)30(22-27-15-9-6-10-16-27)25-34(44)31(23-28-17-11-7-12-18-28)43-38(48)49-39(3,4)5/h6-20,26,30-34,44H,21-25H2,1-5H3,(H2,40,45)(H,41,47)(H,42,46)(H,43,48)/t30-,31+,32+,33+,34-/m1/s1
Topological polar surface area: 160.0
XLogP: 5.9
The molecule is an amino acid zwitterion obtained by transfer of protons from the amino to the carboxy groups of 2-[3-carboxy-3-(dimethylamino)propyl]-L-histidine. It is a tautomer of a 2-[3-carboxy-3-(dimethylamino)propyl]-L-histidine.
IUPAC name: 4-[5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl]-2-(dimethylazaniumyl)butanoate
SMILES: CN(C)C(CCc1ncc(C[C@H](N)C(=O)O)[nH]1)C(=O)O
SELFIES: [C][N][Branch1][C][C][C][Branch2][Ring1][=Branch1][C][C][C][=N][C][=C][Branch1][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][NH1][Ring1][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H20N4O4/c1-16(2)9(12(19)20)3-4-10-14-6-7(15-10)5-8(13)11(17)18/h6,8-9H,3-5,13H2,1-2H3,(H,14,15)(H,17,18)(H,19,20)/t8-,9?/m0/s1
Topological polar surface area: 141.0
XLogP: -3.9
The molecule is a 6-oxo monocarboxylic acid and a 2-hydroxy monocarboxylic acid. It derives from a sorbic acid. It is a conjugate acid of a 2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoate.
IUPAC name: (2E,4Z)-2-hydroxy-6-(2-hydroxyphenoxy)-6-oxohexa-2,4-dienoic acid
SMILES: O=C(/C=C\C=C(\O)C(=O)O)Oc1ccccc1O
SELFIES: [O][=C][Branch1][=N][/C][=C][\C][=C][Branch1][C][\O][C][=Branch1][C][=O][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C12H10O6/c13-8-4-1-2-6-10(8)18-11(15)7-3-5-9(14)12(16)17/h1-7,13-14H,(H,16,17)/b7-3-,9-5+
Topological polar surface area: 104.0
XLogP: 1.6
The molecule is morpholine substituted at nitrogen by a 2-nitrobutyl group. It has a role as an antimicrobial agent and an allergen.
IUPAC name: 4-(2-nitrobutyl)morpholine
SMILES: CCC(CN1CCOCC1)[N+](=O)[O-]
SELFIES: [C][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C8H16N2O3/c1-2-8(10(11)12)7-9-3-5-13-6-4-9/h8H,2-7H2,1H3
Topological polar surface area: 58.3
XLogP: 0.6