introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 19-membered macrocyle that is geldanamycin in which the methoxy group attached to the benzoquinone moiety has been replaced by a 2-(N,N-dimethylamino)ethylamino group. It has a role as a Hsp90 inhibitor. It is a secondary amino compound, a tertiary amino compound, an ansamycin, a member of 1,4-benzoquinones and a carbamate ester. It derives from a geldanamycin.
IUPAC name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
SMILES: CO[C@H]1/C=C\C=C(/C)C(O)=NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(=N)O)C2=O
SELFIES: [C][O][C@H1][/C][=C][\C][=C][Branch1][C][/C][C][Branch1][C][O][=N][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch2][N][C][C][N][Branch1][C][C][C][=C][Branch2][Ring2][Ring1][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][Ring1][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][/C][=C][Branch1][C][\C][C@@H1][Ring2][Ring2][Ring2][O][C][=Branch1][C][=N][O][C][Ring2][Ring1][S][=O]
InChI: InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1
Topological polar surface area: 170.0
XLogP: 2.0
The molecule is a polyprenyl glycosyl phosphate consisting of beta-D-galactofuranosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-N-acetyl-alpha-D-glucosamine attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of a beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-).
IUPAC name: [(2R,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenoxy]-hydroxyphosphoryl] hydrogen phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H]([C@H](O)CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H]1N=C(C)O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][=Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C@H1][Ring2][Ring1][#C][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C70H117NO21P2/c1-45(2)23-14-24-46(3)25-15-26-47(4)27-16-28-48(5)29-17-30-49(6)31-18-32-50(7)33-19-34-51(8)35-20-36-52(9)37-21-38-53(10)39-22-40-54(11)41-42-85-93(81,82)92-94(83,84)91-68-59(71-56(13)74)67(60(76)58(44-73)87-68)90-69-63(79)61(77)65(55(12)86-69)88-70-64(80)62(78)66(89-70)57(75)43-72/h23,25,27,29,31,33,35,37,39,41,55,57-70,72-73,75-80H,14-22,24,26,28,30,32,34,36,38,40,42-44H2,1-13H3,(H,71,74)(H,81,82)(H,83,84)/b46-25+,47-27-,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-/t55-,57+,58+,59+,60+,61-,62+,63+,64+,65-,66-,67+,68+,69-,70+/m0/s1
Topological polar surface area: 339.0
XLogP: 11.3
The molecule is a member of the class of adamantanes that is used as an antiviral and antiparkinson drug. It has a role as an antiviral drug, an antiparkinson drug, a dopaminergic agent, an analgesic, a NMDA receptor antagonist and a non-narcotic analgesic. It is a primary aliphatic amine and a member of adamantanes. It is a conjugate base of an adamantan-1-aminium. It derives from a hydride of an adamantane.
IUPAC name: adamantan-1-amine
SMILES: NC12CC3CC(CC(C3)C1)C2
SELFIES: [N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]
InChI: InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
Topological polar surface area: 26.0
XLogP: 2.4
The molecule is a carbamate ester obtained by the formal condensation of the hydroxy group of 17beta-estradiol with the carboxy group of bis(2-chloroethyl)carbamic acid. It has a role as an antineoplastic agent, an alkylating agent and a radiation protective agent. It is a carbamate ester, a 17beta-hydroxy steroid and an organochlorine compound. It derives from a 17beta-estradiol.
IUPAC name: [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate
SMILES: C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][#C][O][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][Cl][C][C][Cl][C][=C][Ring1][S][C][C][C@H1][Ring2][Ring1][Ring2][C@@H1][Ring2][Ring1][Branch2][C][C][C@@H1][Ring2][Ring1][O][O]
InChI: InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1
Topological polar surface area: 49.8
XLogP: 4.0
The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol. It is a conjugate base of an alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol.
IUPAC name: [[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenoxy]-oxidophosphoryl] [(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)([O-])OP(=O)([O-])O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H]1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][=Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][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][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C68H114O21P2/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-82-90(78,79)89-91(80,81)88-68-63(77)65(58(72)56(43-70)85-68)87-66-62(76)60(74)64(54(12)83-66)86-67-61(75)59(73)57(71)55(42-69)84-67/h22,24,26,28,30,32,34,36,38,40,54-77H,13-21,23,25,27,29,31,33,35,37,39,41-43H2,1-12H3,(H,78,79)(H,80,81)/p-2/b45-24+,46-26-,47-28-,48-30-,49-32-,50-34-,51-36-,52-38-,53-40-/t54-,55+,56+,57+,58-,59-,60-,61-,62+,63+,64-,65-,66-,67+,68-/m0/s1
Topological polar surface area: 336.0
XLogP: 11.1
The molecule is an N-acyl-(2S)-hydroxyglycinate that is the conjugate base of N-(9Z-octadecenoyl)-(2S)-hydroxyglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-(9Z-octadecenoyl)-(2S)-hydroxyglycine.
IUPAC name: (2S)-2-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]acetate
SMILES: CCCCCCCC/C=C\CCCCCCCC([O-])=N[C@@H](O)C(=O)O
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][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(22)21-19(23)20(24)25/h9-10,19,23H,2-8,11-17H2,1H3,(H,21,22)(H,24,25)/p-1/b10-9-/t19-/m0/s1
Topological polar surface area: 89.5
XLogP: 6.7
The molecule is a member of the class of acetophenones that is acetophenone substituted at the para-position by a nitro group. It is a C-nitro compound and a member of acetophenones.
IUPAC name: 1-(4-nitrophenyl)ethanone
SMILES: CC(=O)c1ccc([N+](=O)[O-])cc1
SELFIES: [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C8H7NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3
Topological polar surface area: 62.9
XLogP: 1.5
The molecule is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'R)-hydroxy group of procyanidin B2. It has a role as a metabolite and an antioxidant. It is a proanthocyanidin, a gallate ester, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B2.
IUPAC name: [(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
SMILES: O=C(O[C@@H]1Cc2c(O)cc(O)c([C@H]3c4c(O)cc(O)cc4O[C@H](c4ccc(O)c(O)c4)[C@@H]3O)c2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
SELFIES: [O][=C][Branch2][=Branch1][#C][O][C@@H1][C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch2][Ring2][#Branch1][C@H1][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Ring2][Ring1][Ring2][O][=C][Ring2][Ring1][=N][O][C@@H1][Ring2][Ring1][P][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2]
InChI: InChI=1S/C37H30O16/c38-16-9-23(44)29-27(10-16)51-35(14-2-4-19(40)22(43)6-14)33(49)31(29)30-24(45)12-20(41)17-11-28(52-37(50)15-7-25(46)32(48)26(47)8-15)34(53-36(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,28,31,33-35,38-49H,11H2/t28-,31-,33-,34-,35-/m1/s1
Topological polar surface area: 288.0
XLogP: 3.5
The molecule is a monocarboxylic acid anion that is the conjugate base of 5-oxo-2,5-dihydro-2-furylacetic acid, formed via deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5-oxo-2,5-dihydro-2-furylacetic acid.
IUPAC name: 2-(5-oxo-2H-furan-2-yl)acetate
SMILES: O=C([O-])CC1C=CC(=O)O1
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][=C][C][=Branch1][C][=O][O][Ring1][=Branch1]
InChI: InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/p-1
Topological polar surface area: 66.4
XLogP: 0.4
The molecule is a trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-4-O-acetyl-6-deoxy-2-O-methyl-alpha-L-talosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.
IUPAC name: [(2S,3R,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-2-(5-aminopentoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-methoxy-2-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
SMILES: CO[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](OCCCCCN)O[C@H](CO)[C@H]2O)O[C@@H](C)[C@@H](OC(C)=O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][O][C@H1][C@H1][Branch2][Ring1][O][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][Branch2][O][C][C][C][C][C][N][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][S][O][O][C@@H1][Branch1][C][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Ring2][Ring1][=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]
InChI: InChI=1S/C26H47NO16/c1-11-20(39-12(2)30)22(43-25-18(34)17(33)15(31)13(9-28)41-25)23(36-3)26(38-11)42-21-16(32)14(10-29)40-24(19(21)35)37-8-6-4-5-7-27/h11,13-26,28-29,31-35H,4-10,27H2,1-3H3/t11-,13+,14+,15+,16+,17-,18+,19+,20+,21-,22+,23+,24+,25-,26-/m0/s1
Topological polar surface area: 259.0
XLogP: -3.5
The molecule is a lignan that is 2,3-dimethylbutyl acetate substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 4. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a dimethoxybenzene, a member of phenols and an acetate ester.
IUPAC name: [(2S,3R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methylbutyl] acetate
SMILES: COc1cc(C[C@H](COC(C)=O)[C@H](C)Cc2cc(OC)c(O)c(OC)c2)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][Ring2][C][C@H1][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@H1][Branch1][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][O][=C][C][=C][Ring2][Ring1][O][O]
InChI: InChI=1S/C23H30O7/c1-14(8-17-11-21(28-4)23(26)22(12-17)29-5)18(13-30-15(2)24)9-16-6-7-19(25)20(10-16)27-3/h6-7,10-12,14,18,25-26H,8-9,13H2,1-5H3/t14-,18-/m1/s1
Topological polar surface area: 94.4
XLogP: 4.3
The molecule is a trisaccharide consisting of two D-rhamnose units, each linked to a third alpha-D-rhamnose by an alpha-(1->2)- and an (1->3)- linkage, respectively.
IUPAC name: (2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2,5-dihydroxy-6-methyl-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILES: C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](C)O[C@H](O)[C@H]2O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][C@H1][O][C@H1][Branch2][Ring2][=Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][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][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C18H32O13/c1-4-7(19)10(22)12(24)17(28-4)30-14-9(21)6(3)27-16(26)15(14)31-18-13(25)11(23)8(20)5(2)29-18/h4-26H,1-3H3/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17-,18-/m1/s1
Topological polar surface area: 208.0
XLogP: -4.3
The molecule is an oligopeptide composed of L-lysine, L-threonine, L-tryptophan, glycine, L-asparagine, L-leucine, L-valine and L-phenylalanine joined in sequence by peptide linkages; corresponds to the sequence in the yellow feverspecific peptide epitope K9F. It has a role as an epitope.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
SMILES: CC(C)C[C@H](N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CCCCN)N=C(O)CN=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)[C@@H](N=C(O)[C@@H](N)CCCCN)C(C)O)C(O)=N[C@H](C(O)=N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch2][#Branch1][Ring1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][Branch1][#C][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][C][N][C][Branch1][C][C][O][C][Branch1][C][O][=N][C@H1][Branch2][Ring1][#Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
InChI: InChI=1S/C53H81N13O12/c1-29(2)23-38(50(74)65-44(30(3)4)51(75)64-41(53(77)78)24-32-15-7-6-8-16-32)61-49(73)40(26-42(57)68)62-48(72)37(20-12-14-22-55)60-43(69)28-59-47(71)39(25-33-27-58-36-19-10-9-17-34(33)36)63-52(76)45(31(5)67)66-46(70)35(56)18-11-13-21-54/h6-10,15-17,19,27,29-31,35,37-41,44-45,58,67H,11-14,18,20-26,28,54-56H2,1-5H3,(H2,57,68)(H,59,71)(H,60,69)(H,61,73)(H,62,72)(H,63,76)(H,64,75)(H,65,74)(H,66,70)(H,77,78)/t31?,35-,37-,38-,39-,40-,41-,44-,45-/m0/s1
Topological polar surface area: 427.0
XLogP: -2.4
The molecule is a cationic fluorescent dye derived from benzo[a]phenoxazin-7-ium. It has a role as a fluorochrome. It is an organic heterotetracyclic compound and an organic cation.
IUPAC name: ethyl-[5-(ethylamino)-10-methylbenzo[a]phenoxazin-9-ylidene]-methylazanium
SMILES: CC[NH+]=c1cc2oc3cc(N(C)CC)c(C)cc3nc-2c2ccccc12
SELFIES: [C][C][NH1+1][=C][C][=C][O][C][=C][C][Branch1][#Branch1][N][Branch1][C][C][C][C][=C][Branch1][C][C][C][=C][Ring1][O][N][=C][Ring1][#C][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1]
InChI: InChI=1S/C22H23N3O/c1-5-23-17-12-21-22(16-10-8-7-9-15(16)17)24-18-11-14(3)19(25(4)6-2)13-20(18)26-21/h7-13H,5-6H2,1-4H3/p+1
Topological polar surface area: 36.6
XLogP: 3.9
The molecule is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of glutathione; major species at pH 7.3. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a glutathione.
IUPAC name: (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate
SMILES: N[C@@H](CCC([O-])=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][Branch2][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][Ring1][C][S][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1
Topological polar surface area: 167.0
XLogP: -3.2
The molecule is a fluorescent dye having an absorption wavelength of 580 nm and an emission wavelength of 601 nm, derived from a xanthene-based heteroheptacycle. It has a role as a fluorochrome. It is an organic bromide salt and an organic heteroheptacyclic compound. It contains a X-rhod-1(1+). It derives from a hydride of a 2,3,6,7,12,13,16,17-octahydropyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium.
IUPAC name: acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenoxy]ethoxy]-4-methylanilino]acetate;bromide
SMILES: CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc(-c2c3cc4c5c(c3[o+]c3c6c7c(cc23)CCCN7CCC6)CCCN5CCC4)ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O.[Br-]
SELFIES: [C][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][N][Branch1][=C][C][C][=Branch1][C][=O][O][C][O][C][Branch1][C][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][C][O][C][=C][C][Branch2][Branch1][C][C][=C][C][=C][C][=C][Branch2][Ring1][N][C][Ring1][=Branch1][=O+1][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=C][Ring1][=Branch1][C][C][C][N][Ring1][Branch2][C][C][C][Ring1][N][C][C][C][N][Ring2][Ring1][Branch1][C][C][C][Ring2][Ring1][=Branch2][=C][C][=C][Ring2][Ring2][C][N][Branch1][=C][C][C][=Branch1][C][=O][O][C][O][C][Branch1][C][C][=O][C][C][=Branch1][C][=O][O][C][O][C][Branch1][C][C][=O].[Br-1]
InChI: InChI=1S/C60H67N4O19.BrH/c1-36-14-16-48(63(28-52(69)79-32-75-37(2)65)29-53(70)80-33-76-38(3)66)50(24-36)73-22-23-74-51-27-41(15-17-49(51)64(30-54(71)81-34-77-39(4)67)31-55(72)82-35-78-40(5)68)56-46-25-42-10-6-18-61-20-8-12-44(57(42)61)59(46)83-60-45-13-9-21-62-19-7-11-43(58(45)62)26-47(56)60;/h14-17,24-27H,6-13,18-23,28-35H2,1-5H3;1H/q+1;/p-1
Topological polar surface area: 251.0
The molecule is a D-glucopyranuronic acid in which the anomeric centre has beta-configuration. It has a role as a metabolite. It is a conjugate acid of a beta-D-glucuronate.
IUPAC name: (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6+/m0/s1
Topological polar surface area: 127.0
XLogP: -2.3
The molecule is a 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying an additional hydroxymethyl substituent at position 4alpha. It has a role as a human metabolite. It is a 3beta-sterol and a cholestanoid.
IUPAC name: (3S,4R,5S,10S,13R,14R,17R)-4-(hydroxymethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](CO)[C@@H]1CC3
SELFIES: [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][Branch1][=Branch2][C][C][C@][Ring1][=Branch2][Ring1][=Branch1][C][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Ring1][#Branch2][C][C][Ring2][Ring1][C]
InChI: InChI=1S/C28H48O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h18-19,21-24,26,29-30H,6-17H2,1-5H3/t19-,21+,22-,23+,24+,26+,27-,28+/m1/s1
Topological polar surface area: 40.5
XLogP: 7.8
The molecule is a UDP-amino sugar having 3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine as the sugar component. It derives from an UDP-alpha-D-glucosamine. It is a conjugate acid of an UDP-3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine(2-).
IUPAC name: [(2S,3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxytetradecanoate
SMILES: CCCCCCCCCCCC(O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@@H]1N=C(C)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@@H1][Ring2][Ring2][C][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)/t19?,20-,21-,24-,25-,26-,27-,28-,29-,30+/m1/s1
Topological polar surface area: 327.0
XLogP: -1.2
The molecule is a member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a dodecyl group. The configuration at positions 2 and 6 is unknown or unspecified. It has a role as an antifungal agrochemical. It is a member of morpholines and a tertiary amino compound. It contains a dodecyl group.
IUPAC name: 4-dodecyl-2,6-dimethylmorpholine
SMILES: CCCCCCCCCCCCN1CC(C)OC(C)C1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2]
InChI: InChI=1S/C18H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-19-15-17(2)20-18(3)16-19/h17-18H,4-16H2,1-3H3
Topological polar surface area: 12.5
XLogP: 6.3
The molecule is a glycosylgalactose consisting of alpha-D-mannopyranose and beta-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-galactose and an alpha-D-mannose.
IUPAC name: (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
SMILES: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][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][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10+,11-,12-/m1/s1
Topological polar surface area: 190.0
XLogP: -4.2