introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a pyridoisoquinoline comprising emetam having methoxy substituents at the 6'-, 7'-, 10- and 11-positions. It is an antiprotozoal agent and emetic. It inhibits SARS-CoV2, Zika and Ebola virus replication and displays antimalarial, antineoplastic and antiamoebic properties. It has a role as an antiprotozoal drug, a plant metabolite, an antiviral agent, an emetic, a protein synthesis inhibitor, an antimalarial, an antineoplastic agent, an autophagy inhibitor, an antiinfective agent, an expectorant and an anticoronaviral agent. It is a pyridoisoquinoline and an isoquinoline alkaloid. It derives from a cephaeline. It is a conjugate base of an emetine(2+). It derives from a hydride of an emetan.
IUPAC name: (2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
SMILES: CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21
SELFIES: [C][C][C@H1][C][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C@@H1][Ring1][=C][C][C@@H1][Ring2][Ring1][C][C][C@H1][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][Ring1][=C]
InChI: InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1
Topological polar surface area: 52.2
XLogP: 4.7
The molecule is a trimeric branched amino oligosaccharide consisting of three repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc joined by (1->3)-linkages. It has a role as an epitope.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5N=C(C)O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3N=C(C)O)[C@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch2][O][=Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][#Branch2][Ring2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][#Branch1][#Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][=Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][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][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Ring2][Ring1][#C][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring2][=N][O][C@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Ring2][=Branch1][C][N][=C][Branch1][C][C][O][C@H1][Ring2][=Branch1][S][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Branch2][Branch1][O]
InChI: InChI=1S/C60H101N3O43/c1-13-28(73)34(79)38(83)55(90-13)102-47-25(61-16(4)70)52(89)93-22(10-67)44(47)100-59-42(87)50(32(77)20(8-65)95-59)105-54-27(63-18(6)72)49(104-57-40(85)36(81)30(75)15(3)92-57)46(24(12-69)98-54)101-60-43(88)51(33(78)21(9-66)96-60)106-53-26(62-17(5)71)48(103-56-39(84)35(80)29(74)14(2)91-56)45(23(11-68)97-53)99-58-41(86)37(82)31(76)19(7-64)94-58/h13-15,19-60,64-69,73-89H,7-12H2,1-6H3,(H,61,70)(H,62,71)(H,63,72)/t13-,14-,15-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,47+,48+,49+,50-,51-,52+,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
Topological polar surface area: 710.0
XLogP: -15.5
The molecule is lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a (KDO)2-lipid IVA(6-).
IUPAC name: (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-3-phosphonooxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H](N=C(O)C[C@H](O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](N=C(O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@]2(C(=O)O)C[C@@H](O[C@]3(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@H]1OP(=O)(O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch2][=Branch1][Branch2][O][C][C@H1][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Ring2][Ring2][=N][O][O][C@H1][Branch2][Branch1][#C][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Ring1][#C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring1][#C][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][=C][C@H1][Ring2][Branch2][#Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C84H154N2O37P2/c1-5-9-13-17-21-25-29-33-37-41-55(89)45-65(96)85-69-77(117-67(98)47-57(91)43-39-35-31-27-23-19-15-11-7-3)73(102)63(115-80(69)123-125(110,111)112)53-113-79-70(86-66(97)46-56(90)42-38-34-30-26-22-18-14-10-6-2)78(118-68(99)48-58(92)44-40-36-32-28-24-20-16-12-8-4)76(122-124(107,108)109)64(116-79)54-114-83(81(103)104)50-62(72(101)75(120-83)61(95)52-88)119-84(82(105)106)49-59(93)71(100)74(121-84)60(94)51-87/h55-64,69-80,87-95,100-102H,5-54H2,1-4H3,(H,85,96)(H,86,97)(H,103,104)(H,105,106)(H2,107,108,109)(H2,110,111,112)/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-/m1/s1
Topological polar surface area: 626.0
XLogP: 10.7
The molecule is a para-terphenyl that is 6'-O-desmethylterphenyllin substituted by a hydroxy group at position 3. Isolated from Penicillium chermesinum, it exhibits inhibitory activity against alpha-glucosidase. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a Penicillium metabolite. It is a para-terphenyl, a member of benzenediols and a member of guaiacols. It derives from a terphenyllin.
IUPAC name: 2-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)-4-methoxybenzene-1,3-diol
SMILES: COc1c(-c2ccc(O)cc2)cc(O)c(-c2ccc(O)c(O)c2)c1O
SELFIES: [C][O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Branch1][C][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C19H16O6/c1-25-19-13(10-2-5-12(20)6-3-10)9-16(23)17(18(19)24)11-4-7-14(21)15(22)8-11/h2-9,20-24H,1H3
Topological polar surface area: 110.0
XLogP: 3.4
The molecule is the tricarboxylate anion of 2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid.
IUPAC name: 2-hydroxy-4-oxobutane-1,2,4-tricarboxylate
SMILES: O=C([O-])CC(O)(CC(=O)C(=O)[O-])C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][C][Branch1][C][O][Branch1][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)/p-3
Topological polar surface area: 158.0
XLogP: -0.2
The molecule is an N-methylamino acid that is the N-methyl derivative of valine. It is a valine derivative and a N-methyl-amino acid.
IUPAC name: 3-methyl-2-(methylamino)butanoic acid
SMILES: CNC(C(=O)O)C(C)C
SELFIES: [C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
InChI: InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)
Topological polar surface area: 49.3
XLogP: -1.5
The molecule is a linear amino trisaccharide comprising an alpha-N-glycoloylneuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->3) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
IUPAC name: (2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(O)CO)[C@H]([C@H](O)[C@H](O)CO)O3)[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][Branch1][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][#Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][Branch2][N][=C][Branch1][C][O][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Branch1][C@H1][Ring2][Ring1][#C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring2][#Branch2][O]
InChI: InChI=1S/C25H42N2O20/c1-7(32)26-14-19(16(37)10(4-29)43-22(14)40)45-23-18(39)21(17(38)11(5-30)44-23)47-25(24(41)42)2-8(33)13(27-12(35)6-31)20(46-25)15(36)9(34)3-28/h8-11,13-23,28-31,33-34,36-40H,2-6H2,1H3,(H,26,32)(H,27,35)(H,41,42)/t8-,9+,10+,11+,13+,14+,15+,16+,17-,18+,19+,20+,21-,22+,23-,25-/m0/s1
Topological polar surface area: 364.0
XLogP: -7.3
The molecule is an elemental molecule consisting of two trivalently-bonded nitrogen atoms. It has a role as a member of food packaging gas and a food propellant. It is a diatomic nitrogen, a gas molecular entity and an elemental molecule. It is a conjugate base of a diazynium.
IUPAC name: molecular nitrogen
SMILES: N#N
SELFIES: [N][#N]
InChI: InChI=1S/N2/c1-2
Topological polar surface area: 47.6
XLogP: 0.1
The molecule is an organofluorine compound that is 1-methyl-6-(trifluoromethyl)pyrimidine-2,4(1H,3H)-dione substituted by a 4-chloro-3-({[2-methyl-1-oxo-1-(prop-2-en-1-yloxy)propan-2-yl]oxy}carbonyl)phenyl group at position 3. It is a herbicide which inhibits the protoporphyrinogen-oxidase enzyme in plant chloroplasts, resulting in rapid knockdown of various broadleaf and grass weeds. It has a role as a herbicide and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a member of monochlorobenzenes, a benzoate ester, an organofluorine compound, a diester and an olefinic compound. It derives from a uracil.
IUPAC name: (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
SMILES: C=CCOC(=O)C(C)(C)OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl
SELFIES: [C][=C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Branch1][C][C][C][Ring1][N][=O][=C][C][=C][Ring2][Ring1][Ring1][Cl]
InChI: InChI=1S/C20H18ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10H,1,8H2,2-4H3
Topological polar surface area: 93.2
XLogP: 3.5
The molecule is a glucocorticoid that is prednisone in which the oxo group at position 11 has been reduced to the corresponding beta-hydroxy group. It is a drug metabolite of prednisone. It has a role as an adrenergic agent, an anti-inflammatory drug, an antineoplastic agent, an immunosuppressive agent, a drug metabolite, an environmental contaminant and a xenobiotic. It is a glucocorticoid, an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a Delta(1)-progesterone.
IUPAC name: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
SELFIES: [C][C@][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C@@H1][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O]
InChI: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
Topological polar surface area: 94.8
XLogP: 1.6
The molecule is a mycolate ester formed by esterification of keto-meromycolic acid with the 6-OH of D-glucose. It has a role as an antigen. It derives from a keto-meromycolic acid and a D-glucopyranose.
IUPAC name: [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-[1-hydroxy-15-[2-(19-methyl-18-oxooctatriacontyl)cyclopropyl]pentadecyl]tetracosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O)C(O)CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C87H168O9/c1-4-6-8-10-12-14-16-18-20-22-23-24-26-30-34-41-47-53-59-65-71-79(86(93)95-75-82-83(90)84(91)85(92)87(94)96-82)81(89)73-67-61-55-49-43-37-36-40-46-52-58-64-70-78-74-77(78)69-63-57-51-45-39-33-29-27-31-35-42-48-54-60-66-72-80(88)76(3)68-62-56-50-44-38-32-28-25-21-19-17-15-13-11-9-7-5-2/h76-79,81-85,87,89-92,94H,4-75H2,1-3H3/t76?,77?,78?,79?,81?,82-,83-,84+,85-,87?/m1/s1
Topological polar surface area: 154.0
XLogP: 35.3
The molecule is a 5alpha-pregnane-3,20beta-diol disulfate anion obtained by deprotonation of both sulfo groups of 5alpha-pregnane-3,20beta-diol disulfate. It is a conjugate base of a 5alpha-pregnane-3,20beta-diol disulfate.
IUPAC name: [(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-sulfonatooxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
SMILES: C[C@@H](OS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][C][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]
InChI: InChI=1S/C21H36O8S2/c1-13(28-30(22,23)24)17-6-7-18-16-5-4-14-12-15(29-31(25,26)27)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19H,4-12H2,1-3H3,(H,22,23,24)(H,25,26,27)/p-2/t13-,14+,15?,16+,17-,18+,19+,20+,21-/m1/s1
Topological polar surface area: 150.0
XLogP: 4.2
The molecule is a 2,3-dehydroamino acid that is alanine which has been dehydrogenated to introduce a double bond between positions 2 and 3. It has a role as an alkylating agent, a human metabolite and a mouse metabolite. It is an enamine, an alpha,beta-unsaturated monocarboxylic acid, a non-proteinogenic alpha-amino acid and a 2,3-dehydroamino acid. It is a conjugate acid of a 2-aminoacrylate. It is a tautomer of a 2-ammonioprop-2-enoate, a 2-iminopropionic acid and a 2-iminiopropionate.
IUPAC name: 2-aminoprop-2-enoic acid
SMILES: C=C(N)C(=O)O
SELFIES: [C][=C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)
Topological polar surface area: 63.3
XLogP: -0.1
The molecule is a pyrazoloquinoline that is 2,5-dihydropyrazolo[4,3-c]quinolin-3-one which is substituted at position 2 by a 5-butyl-2-thienyl group. It is a pyrazoloquinoline and a member of thiophenes.
IUPAC name: 2-(5-butylthiophen-2-yl)-1H-pyrazolo[4,3-c]quinolin-3-one
SMILES: CCCCc1ccc(-n2[nH]c3c(cnc4ccccc43)c2=O)s1
SELFIES: [C][C][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][NH1][C][=C][Branch1][=N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring1][=N][=O][S][Ring2][Ring1][Ring1]
InChI: InChI=1S/C18H17N3OS/c1-2-3-6-12-9-10-16(23-12)21-18(22)14-11-19-15-8-5-4-7-13(15)17(14)20-21/h4-5,7-11,20H,2-3,6H2,1H3
Topological polar surface area: 73.5
XLogP: 4.9
The molecule is an N-hydroxy-alpha-amino-acid anion obtained by deprotonation of the carboxy group of any N-hydroxy-L-polyhomomethionine; major species at pH 7.3. It is a conjugate base of a N-hydroxy-L-polyhomomethionine.
IUPAC name: (2S)-2-(hydroxyamino)-5-methylsulfanylpentanoate
SMILES: CSCCC[C@H](NO)C(=O)[O-]
SELFIES: [C][S][C][C][C][C@H1][Branch1][Ring1][N][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H13NO3S/c1-11-4-2-3-5(7-10)6(8)9/h5,7,10H,2-4H2,1H3,(H,8,9)/p-1/t5-/m0/s1
Topological polar surface area: 97.7
XLogP: -1.3
The molecule is trianion of 5,10-methylenetetrahydromethanopterin arising from deprotonation of phosphate and carboxy groups; major species at pH 7.3. It is an organophosphate oxoanion and a dicarboxylic acid dianion. It is a conjugate base of a 5,10-methylenetetrahydromethanopterin.
IUPAC name: (2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[(6S,6aR,7R)-3-amino-6,7-dimethyl-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl]phenyl]-2,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxypentanedioate
SMILES: C[C@@H]1Nc2[nH]c(=N)nc([O-])c2N2CN(c3ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]4O[C@H](COP(=O)(O)O[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]4O)cc3)[C@H](C)[C@@H]12
SELFIES: [C][C@@H1][N][C][NH1][C][=Branch1][C][=N][N][=C][Branch1][C][O-1][C][=Ring1][Branch2][N][C][N][Branch2][=Branch1][Ring2][C][=C][C][=C][Branch2][Branch1][Branch2][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@H1][O][C@H1][Branch2][Ring1][#Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C][=C][Ring2][Ring2][Branch1][C@H1][Branch1][C][C][C@@H1][Ring2][Branch1][Branch1][Ring2][Ring2][O]
InChI: InChI=1S/C31H45N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,33,34,35,45)/p-3/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1
Topological polar surface area: 344.0
XLogP: -2.0
The molecule is a member of the class of aurones that is aurone with a furan ring fused across positions C-6, and -7. It has a role as a metabolite. It is a member of aurones and a cyclic ketone. It derives from an aurone.
IUPAC name: (2Z)-2-benzylidenefuro[2,3-e][1]benzofuran-3-one
SMILES: O=C1/C(=C/c2ccccc2)Oc2c1ccc1occc21
SELFIES: [O][=C][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][N][C][=C][C][O][C][=C][C][Ring1][=Branch2][=Ring1][Branch1]
InChI: InChI=1S/C17H10O3/c18-16-13-6-7-14-12(8-9-19-14)17(13)20-15(16)10-11-4-2-1-3-5-11/h1-10H/b15-10-
Topological polar surface area: 39.4
XLogP: 4.0
The molecule is an organic heterohexacyclic compound that is a mycotoxic indole alkaloid isolated from Penicillium and Aspergillus species. It has a role as a mycotoxin, a potassium channel blocker, a GABA modulator, an Aspergillus metabolite and a Penicillium metabolite. It is an indole alkaloid, a diol, an aromatic ether, an organic peroxide and an organic heterohexacyclic compound.
IUPAC name: (9R,14S,17S,23R,24S)-23,24-dihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-enyl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.02,7.08,25.015,23.017,21]pentacosa-1(25),2(7),3,5-tetraene-16,22-dione
SMILES: COc1ccc2c3c4n(c2c1)[C@@H](C=C(C)C)OOC(C)(C)C[C@@H]4N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3O
SELFIES: [C][O][C][=C][C][=C][C][=C][N][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C@@H1][Branch1][#Branch1][C][=C][Branch1][C][C][C][O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Ring1][S][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@][Ring1][O][Branch1][C][O][C@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3/t17-,19-,20+,23-,27+/m0/s1
Topological polar surface area: 114.0
XLogP: 1.8
The molecule is an organic heterotricyclic compound found in Hypericum chinense. It has a role as a plant metabolite. It is a member of benzodioxoles, an organic heterotricyclic compound, a member of phenols, a monomethoxybenzene and an aromatic ketone.
IUPAC name: 1-[(2S,3aS)-2,9a-bis(1,3-benzodioxol-5-yl)-7-hydroxy-5-methoxy-6-methyl-2,3,3a,4-tetrahydrofuro[2,3-b]chromen-8-yl]-3-methylbutan-1-one
SMILES: COc1c(C)c(O)c(C(=O)CC(C)C)c2c1C[C@H]1C[C@@H](c3ccc4c(c3)OCO4)OC1(c1ccc3c(c1)OCO3)O2
SELFIES: [C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Branch1][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][=C][Ring1][=C][C][C@H1][C][C@@H1][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][O][C][Ring1][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][O][Ring2][Ring1][O]
InChI: InChI=1S/C32H32O9/c1-16(2)9-22(33)28-29(34)17(3)30(35-4)21-11-20-13-25(18-5-7-23-26(10-18)38-14-36-23)40-32(20,41-31(21)28)19-6-8-24-27(12-19)39-15-37-24/h5-8,10,12,16,20,25,34H,9,11,13-15H2,1-4H3/t20-,25-,32?/m0/s1
Topological polar surface area: 102.0
XLogP: 6.3
The molecule is an alkanesulfonic acid in which the sulfonic acid group is attached to a propan-2-yl group. It is a conjugate acid of a propane-2-sulfonate.
IUPAC name: propane-2-sulfonic acid
SMILES: CC(C)S(=O)(=O)O
SELFIES: [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C3H8O3S/c1-3(2)7(4,5)6/h3H,1-2H3,(H,4,5,6)
Topological polar surface area: 62.8
XLogP: -0.1
The molecule is a pyranoxanthene that is 2,3-dihydropyrano[3,2-a]xanthen-12(1H)-one bearing hydroxy substituents at positions 1 and 11 as well as a prop-1-en-2-yl group at position 2, a methyl substituent at position 5 and a 3,3-dimethylallyl group at position 8. A secondary metabolite produced by Aspergillus nidulans. It has a role as a metabolite. It is a member of phenols, a cyclic ketone and a pyranoxanthene.
IUPAC name: (1R,2S)-1,11-dihydroxy-5-methyl-8-(3-methylbut-2-enyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
SMILES: C=C(C)[C@H]1COc2c(C)cc3oc4c(CC=C(C)C)ccc(O)c4c(=O)c3c2[C@@H]1O
SELFIES: [C][=C][Branch1][C][C][C@H1][C][O][C][=C][Branch1][C][C][C][=C][O][C][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][=C][C][Branch1][C][O][=C][Ring1][N][C][=Branch1][C][=O][C][Ring1][P][=C][Ring2][Ring1][=Branch1][C@@H1][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C25H26O5/c1-12(2)6-7-15-8-9-17(26)19-23(28)20-18(30-25(15)19)10-14(5)24-21(20)22(27)16(11-29-24)13(3)4/h6,8-10,16,22,26-27H,3,7,11H2,1-2,4-5H3/t16-,22-/m1/s1
Topological polar surface area: 76.0
XLogP: 5.9