introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone having four methoxy substituents at the 2'-, 4'-, 5'- and 6-positions. It is a 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone and a member of 4'-methoxyisoflavones.
IUPAC name: 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one
SMILES: COc1cc(OC)c(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3c2=O)cc1OC
SELFIES: [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Branch1][=C][C][=C][O][C][=C][C][Branch2][Ring2][=Branch1][O][C@@H1][O][C@H1][Branch2][Ring1][C][C][O][C@@H1][O][C][C@][Branch1][C][O][Branch1][Ring1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring1][O][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][=N][C][Ring2][Ring1][P][=O][C][=C][Ring2][Ring2][#Branch2][O][C]
InChI: InChI=1S/C30H36O16/c1-38-16-7-20(41-4)18(39-2)5-13(16)15-9-42-17-8-21(19(40-3)6-14(17)23(15)32)45-28-26(35)25(34)24(33)22(46-28)10-43-29-27(36)30(37,11-31)12-44-29/h5-9,22,24-29,31,33-37H,10-12H2,1-4H3/t22-,24-,25+,26-,27+,28-,29-,30-/m1/s1
Topological polar surface area: 222.0
XLogP: -0.9
The molecule is a terpene lactone that is a bisnortriterpenoid possessing an aromatic ring. It is isolated from the leaves and stems of Schisandra rubriflora and has been shown to exhibit anti-HIV-1 activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a hexacyclic triterpenoid, a terpene lactone, a cyclic ether and a gamma-lactone.
IUPAC name: (3R,7R,10S,16R,18S,19S,20S)-9,9,19-trimethyl-18-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,17-trioxahexacyclo[11.10.0.03,7.03,10.014,21.016,20]tricosa-1(13),11,14(21),22-tetraen-5-one
SMILES: CC1=C[C@@H]([C@H]2O[C@@H]3Cc4c(ccc5c4C=C[C@H]4C(C)(C)O[C@@H]6CC(=O)O[C@@]64C5)[C@@H]3[C@@H]2C)OC1=O
SELFIES: [C][C][=C][C@@H1][Branch2][Branch1][Ring1][C@H1][O][C@@H1][C][C][=C][Branch2][Ring1][P][C][=C][C][=C][Ring1][=Branch1][C][=C][C@H1][C][Branch1][C][C][Branch1][C][C][O][C@@H1][C][C][=Branch1][C][=O][O][C@@][Ring1][=Branch1][Ring1][O][C][Ring1][S][C@@H1][Ring2][Ring1][#Branch1][C@@H1][Ring2][Ring1][#Branch2][C][O][C][Ring2][Ring1][S][=O]
InChI: InChI=1S/C28H30O6/c1-13-9-20(32-26(13)30)25-14(2)24-17-6-5-15-12-28-21(8-7-16(15)18(17)10-19(24)31-25)27(3,4)33-22(28)11-23(29)34-28/h5-9,14,19-22,24-25H,10-12H2,1-4H3/t14-,19+,20-,21-,22+,24-,25-,28+/m0/s1
Topological polar surface area: 71.1
XLogP: 3.6
The molecule is the N-glycosyl compound formed from the deoxy trisaccharide 4-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an acetylamino group. It is a N-glycosyl compound and a deoxy oligosaccharide derivative.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
SMILES: CC(O)=N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)C[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@H1][Ring2][Ring1][Ring2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C20H35NO15/c1-6(25)21-18-14(30)13(29)16(10(5-24)33-18)35-20-15(31)17(12(28)9(4-23)34-20)36-19-11(27)8(26)2-7(3-22)32-19/h7-20,22-24,26-31H,2-5H2,1H3,(H,21,25)/t7-,8-,9+,10+,11+,12-,13+,14+,15+,16+,17-,18+,19+,20-/m0/s1
Topological polar surface area: 257.0
XLogP: -5.9
The molecule is a single-stranded DNA polynucleotide consisting of a repeating sequence of one deoxyguanosine residue and two deoxycytosine residues, with all residues connected by 3'->5' phosphodiester linkages.
IUPAC name: [(2R,3S,5R)-5-(6-amino-1,4-dihydropurin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILES: N=c1nc(O)c2ncn([C@H]3C[C@H](OP(=O)(O)OC[C@H]4O[C@@H](N5C=NC6=C(N)N=CNC65)C[C@@H]4OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch2][#Branch1][#C][C@H1][C][C@H1][Branch2][=Branch1][Branch2][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][C@@H1][Ring1][#C][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][C@@H1][Ring1][#C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring2][Branch1][=Branch1][C][=Ring2][Branch1][O][NH1][Ring2][Branch1][S]
InChI: InChI=1S/C30H40N15O17P3/c31-24-21-26(36-7-34-24)43(9-38-21)18-1-12(46)15(58-18)4-56-64(51,52)62-14-2-19(44-10-39-22-25(32)35-8-37-27(22)44)60-17(14)6-57-65(53,54)61-13-3-20(59-16(13)5-55-63(48,49)50)45-11-40-23-28(45)41-30(33)42-29(23)47/h7-20,27,46H,1-6,32H2,(H,35,37)(H,51,52)(H,53,54)(H2,31,34,36)(H2,48,49,50)(H3,33,41,42,47)/t12-,13-,14-,15+,16+,17+,18+,19+,20+,27?/m0/s1
Topological polar surface area: 447.0
XLogP: -7.9
The molecule is an indoleacetic acid amide conjugate obtained by formal condensation of the carboxy group of indole-3-acetic acid with the amino group of phenylalanine. It has a role as a plant metabolite. It is an indoleacetic acid amide conjugate and a phenylalanine derivative. It derives from an indole-3-acetic acid.
IUPAC name: 2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoic acid
SMILES: O=C(O)C(Cc1ccccc1)N=C(O)Cc1c[nH]c2ccccc12
SELFIES: [O][=C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C19H18N2O3/c22-18(11-14-12-20-16-9-5-4-8-15(14)16)21-17(19(23)24)10-13-6-2-1-3-7-13/h1-9,12,17,20H,10-11H2,(H,21,22)(H,23,24)
Topological polar surface area: 82.2
XLogP: 2.0
The molecule is a teicoplanin A2 that has 9-methyldecanoyl as the variable N-acyl group. It has a role as a bacterial metabolite.
IUPAC name: (1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-amino-5,15-dichloro-64-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(9-methyldecanoylamino)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(O)CCCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3N=C(O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](N=C3O)C(O)=N[C@H]4C(O)=N[C@H]3C(O)=N[C@@H]2C(O)=N[C@H](C(=O)O)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][=C][#C][O][C@@H1][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=Branch2][Ring2][Branch2][=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][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C][C@H1][N][=C][Branch1][C][O][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C@H1][Branch1][#Branch1][N][=C][Ring2][Ring1][Branch2][O][C][Branch1][C][O][=N][C@H1][Ring2][=Branch1][C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][=N][C@@H1][Ring2][#Branch1][Branch1][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][C][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][Ring2][Ring1][Ring1][C][=C][C][Ring2][Ring2][C][=C][C][=C][Ring1][=Branch1][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch2][S][O]
InChI: InChI=1S/C89H99Cl2N9O33/c1-34(2)9-7-5-4-6-8-10-61(109)95-69-75(114)72(111)59(32-102)130-88(69)133-79-56-26-41-27-57(79)127-53-18-14-39(24-48(53)91)78(132-87-68(93-35(3)104)74(113)71(110)58(31-101)129-87)70-85(122)99-67(86(123)124)46-29-43(106)30-55(128-89-77(116)76(115)73(112)60(33-103)131-89)62(46)45-23-38(13-15-50(45)107)64(82(119)100-70)97-84(121)66(41)98-83(120)65-40-21-42(105)28-44(22-40)125-54-25-37(12-16-51(54)108)63(92)81(118)94-49(80(117)96-65)20-36-11-17-52(126-56)47(90)19-36/h11-19,21-30,34,49,58-60,63-78,87-89,101-103,105-108,110-116H,4-10,20,31-33,92H2,1-3H3,(H,93,104)(H,94,118)(H,95,109)(H,96,117)(H,97,121)(H,98,120)(H,99,122)(H,100,119)(H,123,124)/t49-,58-,59-,60-,63-,64-,65+,66-,67+,68-,69-,70+,71-,72-,73-,74-,75-,76+,77+,78-,87+,88+,89+/m1/s1
Topological polar surface area: 662.0
XLogP: 0.8
The molecule is the (R)-enantiomer of mandelic acid. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (R)-mandelate. It is an enantiomer of a (S)-mandelic acid.
IUPAC name: (2R)-2-hydroxy-2-phenylacetic acid
SMILES: O=C(O)[C@H](O)c1ccccc1
SELFIES: [O][=C][Branch1][C][O][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1
Topological polar surface area: 57.5
XLogP: 0.6
The molecule is an ammonium ion resulting from the protonation of the nitrogen of (S)-benproperine. It is a conjugate acid of a (S)-benproperine. It is an enantiomer of a (R)-benproperine(1+).
IUPAC name: 1-[(2S)-1-(2-benzylphenoxy)propan-2-yl]piperidin-1-ium
SMILES: C[C@@H](COc1ccccc1Cc1ccccc1)[NH+]1CCCCC1
SELFIES: [C][C@@H1][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][C][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3/p+1/t18-/m0/s1
Topological polar surface area: 13.7
XLogP: 5.1
The molecule is a butan-4-olide that is dihydrofuran-2-one substituted at C-3 and C-4 by hydroxy groups (the 3R,4S-diastereomer). It has a role as a metabolite. It is a butan-4-olide and a diol. It is an enantiomer of a D-threonolactone.
IUPAC name: (3R,4S)-3,4-dihydroxyoxolan-2-one
SMILES: O=C1OC[C@H](O)[C@H]1O
SELFIES: [O][=C][O][C][C@H1][Branch1][C][O][C@H1][Ring1][=Branch1][O]
InChI: InChI=1S/C4H6O4/c5-2-1-8-4(7)3(2)6/h2-3,5-6H,1H2/t2-,3+/m0/s1
Topological polar surface area: 66.8
XLogP: -1.3
The molecule is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-7,24-diene substituted by a beta-hydroxy group at position 3 and a methoxy group at position 23. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is an ether, a tirucallane triterpenoid and a secondary alcohol.
IUPAC name: (3S,5R,9R,10R,13S,14S,17S)-17-[(2S,4R)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: CO[C@@H](C=C(C)C)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
SELFIES: [C][O][C@@H1][Branch1][#Branch1][C][=C][Branch1][C][C][C][C][C@H1][Branch1][C][C][C@@H1][C][C][C@][Branch1][C][C][C][=C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][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/C31H52O2/c1-20(2)18-22(33-9)19-21(3)23-12-16-31(8)25-10-11-26-28(4,5)27(32)14-15-29(26,6)24(25)13-17-30(23,31)7/h10,18,21-24,26-27,32H,11-17,19H2,1-9H3/t21-,22-,23-,24-,26-,27-,29+,30-,31+/m0/s1
Topological polar surface area: 29.5
XLogP: 8.5
The molecule is an abietane diterpenoid that is ent-abieta-2(3),13(15)-diene-16,12-olide substituted by beta-acetoxy groups at positions 1 and 7 and a beta-epoxy group across positions 8 and 14. Isolated from the leaves of Gelonium aequoreum, it exhibits moderate cytotoxicity against lung (A549), breast (MDAMB-231 and MCF7), and liver (HepG2) cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, an abietane diterpenoid, an acetate ester, an epoxide and an organic heteropentacyclic compound.
IUPAC name: [(1R,3R,8R,10S,11R,12R,16R,18S)-12-acetyloxy-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,13-dien-18-yl] acetate
SMILES: CC(=O)O[C@H]1C[C@@H]2C(C)(C)C=C[C@@H](OC(C)=O)[C@@]2(C)[C@@H]2C[C@H]3OC(=O)C(C)=C3[C@H]3O[C@]132
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][C][Branch1][C][C][Branch1][C][C][C][=C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring1][N][Branch1][C][C][C@@H1][C][C@H1][O][C][=Branch1][C][=O][C][Branch1][C][C][=C][Ring1][#Branch1][C@H1][O][C@][Ring2][Ring1][O][Ring1][Ring1][Ring1][N]
InChI: InChI=1S/C24H30O7/c1-11-19-14(30-21(11)27)9-16-23(6)15(22(4,5)8-7-17(23)28-12(2)25)10-18(29-13(3)26)24(16)20(19)31-24/h7-8,14-18,20H,9-10H2,1-6H3/t14-,15-,16+,17-,18+,20-,23-,24-/m1/s1
Topological polar surface area: 91.4
XLogP: 2.4
The molecule is a tripeptide composed of two L-glutamic acid and one L-arginine residues joined in sequence. It derives from a L-glutamic acid and a L-arginine.
IUPAC name: (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILES: N=C(N)NCCC[C@H](N=C(O)[C@H](CCC(=O)O)N=C(O)[C@@H](N)CCC(=O)O)C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch2][Ring1][S][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H28N6O8/c17-8(3-5-11(23)24)13(27)21-9(4-6-12(25)26)14(28)22-10(15(29)30)2-1-7-20-16(18)19/h8-10H,1-7,17H2,(H,21,27)(H,22,28)(H,23,24)(H,25,26)(H,29,30)(H4,18,19,20)/t8-,9-,10-/m0/s1
Topological polar surface area: 261.0
XLogP: -5.7
The molecule is the (Z)-3-ureido derivative of acrylic acid. It derives from an acrylic acid. It is a conjugate acid of a ureidoacrylate.
IUPAC name: (Z)-3-(carbamoylamino)prop-2-enoic acid
SMILES: N=C(O)N/C=C\C(=O)O
SELFIES: [N][=C][Branch1][C][O][N][/C][=C][\C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H6N2O3/c5-4(9)6-2-1-3(7)8/h1-2H,(H,7,8)(H3,5,6,9)/b2-1-
Topological polar surface area: 92.4
XLogP: -0.8
The molecule is a notoamide that is 7,7-dimethyl-1,7-dihydropyrano[2,3-g]indol-2(3H)-one which is substituted at position 3 by 3-methylbut-1-en-3-yl and [(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-3-yl]methyl groups (the all-S stereoisomer). Isolated from a mussel-derived Aspergillus species. It has a role as an antifouling biocide, an Aspergillus metabolite and a mycotoxin. It is a dipeptide, an indole alkaloid, a pyrrolopyrazine, a notoamide and an organic heterotricyclic compound.
IUPAC name: (3S,8aS)-3-[[(3S)-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-pyrano[2,3-g]indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES: C=CC(C)(C)[C@]1(C[C@@H]2N=C(O)[C@@H]3CCCN3C2=O)C(O)=Nc2c1ccc1c2C=CC(C)(C)O1
SELFIES: [C][=C][C][Branch1][C][C][Branch1][C][C][C@][Branch2][Ring1][Ring1][C][C@@H1][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][Ring1][#Branch2][=O][C][Branch1][C][O][=N][C][=C][Ring2][Ring1][C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][C][Branch1][C][C][O][Ring1][Branch2]
InChI: InChI=1S/C26H31N3O4/c1-6-24(2,3)26(14-17-22(31)29-13-7-8-18(29)21(30)27-17)16-9-10-19-15(20(16)28-23(26)32)11-12-25(4,5)33-19/h6,9-12,17-18H,1,7-8,13-14H2,2-5H3,(H,27,30)(H,28,32)/t17-,18-,26-/m0/s1
Topological polar surface area: 87.7
XLogP: 3.1
The molecule is a sulfonamide that is sulfanilamide in which the sulfonamide nitrogen is substituted by a 1-phenyl-1H-pyrazol-5-yl group. It is a selective inhibitor of cytochrome P450 (CYP) 2C9 isozyme, and antibacterial agent. It has a role as an antibacterial drug, an EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor, an EC 1.14.13.67 (quinine 3-monooxygenase) inhibitor and a P450 inhibitor. It is a substituted aniline, a sulfonamide, a member of pyrazoles, a primary amino compound and a sulfonamide antibiotic.
IUPAC name: 4-amino-N-(2-phenylpyrazol-3-yl)benzenesulfonamide
SMILES: Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1
SELFIES: [N][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2
Topological polar surface area: 98.4
XLogP: 1.5
The molecule is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as octadecanoyl; major species at pH 7.3. It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 36:0(1-). It derives from a N-octodecanoylsphinganine.
IUPAC name: [(2S,3R)-3-hydroxy-2-(octadecanoylamino)octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES: CCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C42H84NO11P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(45)43-34(35(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)33-53-55(51,52)54-42-40(49)38(47)37(46)39(48)41(42)50/h34-35,37-42,44,46-50H,3-33H2,1-2H3,(H,43,45)(H,51,52)/p-1/t34-,35+,37?,38-,39+,40+,41+,42?/m0/s1
Topological polar surface area: 209.0
XLogP: 10.6
The molecule is a member of the class of furans carrying two formyl substituents at positions 2 and 5. It is a member of furans, an arenecarbaldehyde and a dialdehyde.
IUPAC name: furan-2,5-dicarbaldehyde
SMILES: O=Cc1ccc(C=O)o1
SELFIES: [O][=C][C][=C][C][=C][Branch1][Ring1][C][=O][O][Ring1][#Branch1]
InChI: InChI=1S/C6H4O3/c7-3-5-1-2-6(4-8)9-5/h1-4H
Topological polar surface area: 47.3
XLogP: 0.6
The molecule is a organic sulfate salt obtained from guanethidine and sulfuric acid in a 2:1 ratio. It has a role as an antimalarial. It contains a quinine and a quinine(1+).
IUPAC name: (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydron;sulfate
SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O=S(=O)(O)O
SELFIES: [C][=C][C@H1][C][N][C][C][C@H1][Ring1][=Branch1][C][C@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C][=C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2].[C][=C][C@H1][C][N][C][C][C@H1][Ring1][=Branch1][C][C@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C][=C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2].[O][=S][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/2C20H24N2O2.H2O4S/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4)/t2*13-,14-,19-,20+;/m00./s1
Topological polar surface area: 180.0
The molecule is a 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvic acid having 1Z,4R stereochemistry. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-[(1Z,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvate.
IUPAC name: (3Z)-3-[(4R)-4-hydroxycyclohex-2-en-1-ylidene]-2-oxopropanoic acid
SMILES: O=C(O)C(=O)/C=C1\C=C[C@H](O)CC1
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][/C][=C][\C][=C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1]
InChI: InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,5,7,10H,2,4H2,(H,12,13)/b6-5+/t7-/m0/s1
Topological polar surface area: 74.6
XLogP: 0.1
The molecule is a pyrrolizine that is the N-oxido derivative of symphytine. Isolated from extracts of comfrey root. It has a role as a metabolite. It is a member of pyrrolizines, a but-2-enoate ester and a tertiary amine oxide. It derives from a symphytine.
IUPAC name: [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
SMILES: C/C=C(\C)C(=O)O[C@@H]1CC[N+]2([O-])CC=C(COC(=O)[C@](O)(C(C)C)[C@H](C)O)[C@H]12
SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@@H1][C][C][N+1][Branch1][C][O-1][C][C][=C][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C@][Branch1][C][O][Branch1][=Branch1][C][Branch1][C][C][C][C@H1][Branch1][C][C][O][C@H1][Ring2][Ring1][Branch1][Ring2][Ring1][C]
InChI: InChI=1S/C20H31NO7/c1-6-13(4)18(23)28-16-8-10-21(26)9-7-15(17(16)21)11-27-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16+,17+,20-,21?/m0/s1
Topological polar surface area: 111.0
XLogP: 0.8
The molecule is a benzoate ester that is ethyl 4-hydroxybenzoate in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate, a benzoate ester and an ethyl ester. It derives from a 4-hydroxybenzoic acid. It is a conjugate acid of an ethyl 4-hydroxybenzoate sulfate(1-).
IUPAC name: ethyl 4-sulfooxybenzoate
SMILES: CCOC(=O)c1ccc(OS(=O)(=O)O)cc1
SELFIES: [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O]
InChI: InChI=1S/C9H10O6S/c1-2-14-9(10)7-3-5-8(6-4-7)15-16(11,12)13/h3-6H,2H2,1H3,(H,11,12,13)
Topological polar surface area: 98.3
XLogP: 1.9
The molecule is a dicarboxylic acid dianion arising from deprotonation of both carboxylic acid groups of (6S)-5-formyltetrahydrofolic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (6S)-5-formyltetrahydrofolic acid.
IUPAC name: (2S)-2-[[4-[[(6S)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate
SMILES: N=c1nc([O-])c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)N2C=O
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][C@H1][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][N][Ring2][Ring1][O][C][=O]
InChI: InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/p-2/t12-,13-/m0/s1
Topological polar surface area: 221.0
XLogP: 0.1