introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a dihydroxyflavone that is tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether in which the hydroxy hydrogen at position 9'' has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, a dihydroxyflavone, a dimethoxyflavone, a monosaccharide derivative and a polyphenol. It derives from a (-)-(7R,8S)-guaiacylglycerol and a 3',5'-di-O-methyltricetin.
IUPAC name: 5,7-dihydroxy-2-[4-[(1R,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxy-3,5-dimethoxyphenyl]chromen-4-one
SMILES: COc1cc([C@@H](O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2c(OC)cc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2OC)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][=Branch1][Branch2][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=Branch1][C][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][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch2][Ring1][Branch2][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][Ring1][=N][C][=C][Ring2][Ring1][Branch1][O][C][=C][C][=C][Ring2][Ring2][=C][O]
InChI: InChI=1S/C33H36O16/c1-43-21-6-14(4-5-17(21)36)28(39)26(13-46-33-31(42)30(41)29(40)25(12-34)49-33)48-32-23(44-2)7-15(8-24(32)45-3)20-11-19(38)27-18(37)9-16(35)10-22(27)47-20/h4-11,25-26,28-31,33-37,39-42H,12-13H2,1-3H3/t25-,26+,28-,29-,30+,31-,33-/m1/s1
Topological polar surface area: 244.0
XLogP: 1.2
The molecule is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z)-hexadec-11-enoyl-CoA; major species at pH 7.3. It is a conjugate base of an (11Z)-hexadec-11-enoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(Z)-hexadec-11-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: CCCC/C=C\CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
SELFIES: [C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h7-8,24-26,30-32,36,47-48H,4-6,9-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b8-7-/t26-,30-,31-,32+,36-/m1/s1
Topological polar surface area: 400.0
XLogP: 0.4
The molecule is a tetracarboxylic acid that is an optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-nitrobenzyl group at the 2-position. It has a role as an epitope. It is an azamacrocycle, a tetracarboxylic acid and a C-nitro compound. It derives from a DOTA.
IUPAC name: 2-[(6S)-4,7,10-tris(carboxymethyl)-6-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)CN(CC(=O)O)CC1
SELFIES: [O][=C][Branch1][C][O][C][N][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C@@H1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring2][Ring2][C]
InChI: InChI=1S/C23H33N5O10/c29-20(30)13-24-5-6-25(14-21(31)32)9-10-27(16-23(35)36)19(12-26(8-7-24)15-22(33)34)11-17-1-3-18(4-2-17)28(37)38/h1-4,19H,5-16H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)/t19-/m0/s1
Topological polar surface area: 208.0
XLogP: -8.7
The molecule is an organoammonium salt resulting from the mixture of equimolar amounts of ketorolac and tromethamine (tris). It has potent non-sedating analgesic and moderate anti-inflammatory effects. It is used in the short-term management of post-operative pain, and in eye drops to relieve the ocular itching associated with seasonal allergic conjunctivitis. It has a role as an analgesic, a cyclooxygenase 2 inhibitor and a cyclooxygenase 1 inhibitor. It contains a ketorolac(1-) and a member of Htris.
IUPAC name: 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate;[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium
SMILES: NC(CO)(CO)CO.O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O
SELFIES: [N][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O].[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H13NO3.C4H11NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13;5-4(1-6,2-7)3-8/h1-7,11H,8-9H2,(H,18,19);6-8H,1-3,5H2
Topological polar surface area: 151.0
The molecule is a steroid glycoside isolated from the roots of Cynanchum auriculatum and has been shown to exhibit cytotoxicity against human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a 17beta-hydroxy steroid, a cinnamate ester, a steroid ester, a deoxy oligosaccharide derivative, a methyl ketone, a steroid saponin and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
IUPAC name: [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
SMILES: CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@]4(C)[C@]5(O)CC[C@@]4(O)C(C)=O)C3)O[C@@H]2C)O[C@@H](C)[C@H]1O
SELFIES: [C][O][C@H1][C][C@H1][Branch2][#Branch1][#Branch1][O][C@H1][C@@H1][Branch1][Ring1][O][C][C][C@H1][Branch2][=Branch1][Branch1][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Branch1][Branch1][=C][C][C@][Branch1][C][O][C@@H1][Ring1][Branch2][C][C@@H1][Branch1][S][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Branch1][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][O][C][C][C@@][Ring1][#Branch1][Branch1][C][O][C][Branch1][C][C][=O][C][Ring2][Ring2][Ring2][O][C@@H1][Ring2][Ring2][=N][C][O][C@@H1][Branch1][C][C][C@H1][Ring2][Branch1][=Branch1][O]
InChI: InChI=1S/C44H62O13/c1-25-38(47)31(51-6)22-37(53-25)57-39-26(2)54-36(23-32(39)52-7)55-30-16-17-40(4)29(21-30)15-18-43(49)33(40)24-34(56-35(46)14-13-28-11-9-8-10-12-28)41(5)42(48,27(3)45)19-20-44(41,43)50/h8-15,25-26,30-34,36-39,47-50H,16-24H2,1-7H3/b14-13+/t25-,26+,30-,31-,32-,33+,34+,36-,37-,38+,39+,40-,41+,42+,43-,44+/m0/s1
Topological polar surface area: 180.0
XLogP: 3.1
The molecule is a L-arginine derivative. It has a role as an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It derives from an ADP-D-ribose. It is a conjugate acid of a N(omega)-(ADP-D-ribosyl)-L-arginine(1-).
IUPAC name: (2S)-2-amino-5-[[amino-[[(2S,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]amino]methylidene]amino]pentanoic acid
SMILES: N=C(NCCC[C@H](N)C(=O)O)N[C@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
SELFIES: [N][=C][Branch1][=C][N][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][N][C@H1][O][C@H1][Branch2][Ring2][P][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][C][O]
InChI: InChI=1S/C21H35N9O15P2/c22-8(20(35)36)2-1-3-25-21(24)29-18-14(33)12(31)9(43-18)4-41-46(37,38)45-47(39,40)42-5-10-13(32)15(34)19(44-10)30-7-28-11-16(23)26-6-27-17(11)30/h6-10,12-15,18-19,31-34H,1-5,22H2,(H,35,36)(H,37,38)(H,39,40)(H2,23,26,27)(H3,24,25,29)/t8-,9+,10+,12+,13+,14+,15+,18-,19+/m0/s1
Topological polar surface area: 385.0
XLogP: -9.5
The molecule is a methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8S,11S,12S,16R-configuration. It is the enantiomer of the pharmacologically active diastereoisomeric component of misoprostol. It is an enantiomer of an (11R,16S)-misoprostol.
IUPAC name: methyl 7-[(1S,2S,3S)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
SMILES: CCCC[C@@](C)(O)C/C=C/[C@H]1[C@H](CCCCCCC(=O)OC)C(=O)C[C@@H]1O
SELFIES: [C][C][C][C][C@@][Branch1][C][C][Branch1][C][O][C][/C][=C][/C@H1][C@H1][Branch1][=N][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][C@@H1][Ring1][S][O]
InChI: InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22+/m0/s1
Topological polar surface area: 83.8
XLogP: 3.7
The molecule is a racemate comprising equal amounts of (R)- and (S)-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester. A fluorescent substrate used to study lipase activity in vitro. It has a role as a fluorescent probe. It contains a (R)-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester and a (S)-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester.
IUPAC name: 1-O-(2,3-didodecoxypropyl) 5-O-(4-methyl-7-oxophenoxazin-3-yl) pentanedioate
SMILES: CCCCCCCCCCCCOCC(COC(=O)CCCC(=O)Oc1ccc2nc3ccc(=O)cc-3oc2c1C)OCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][O][C][C][Branch2][Ring2][#Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][N][=C][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][O][C][Ring1][O][=C][Ring1][#C][C][O][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C45H69NO8/c1-4-6-8-10-12-14-16-18-20-22-31-50-34-38(51-32-23-21-19-17-15-13-11-9-7-5-2)35-52-43(48)25-24-26-44(49)53-41-30-29-40-45(36(41)3)54-42-33-37(47)27-28-39(42)46-40/h27-30,33,38H,4-26,31-32,34-35H2,1-3H3
Topological polar surface area: 110.0
XLogP: 12.7
The molecule is a heptenone that is hept-5-en-2-one substituted by a methyl group at position 6. It is a volatile oil component of citronella oil, lemon-grass oil and palmarosa oil. It has a role as an alarm pheromone, a volatile oil component and a plant metabolite. It is a methyl ketone and a heptenone.
IUPAC name: 6-methylhept-5-en-2-one
SMILES: CC(=O)CCC=C(C)C
SELFIES: [C][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
Topological polar surface area: 17.1
XLogP: 1.9
The molecule is an N-acyl-(2S)-hydroxyglycinate that is the conjugate base of N-(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl-(2S)-hydroxyglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl-(2S)-hydroxyglycine.
IUPAC name: (2S)-2-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]acetate
SMILES: CC/C=C\C/C=C\C/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/C20H33NO4/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/h3-4,6-7,9-10,19,23H,2,5,8,11-17H2,1H3,(H,21,22)(H,24,25)/p-1/b4-3-,7-6-,10-9-/t19-/m0/s1
Topological polar surface area: 89.5
XLogP: 5.3
The molecule is a linear amino heptasaccharide comprising N-acetyl-beta-D-glucosamine at the reducing end with an N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide.
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-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[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]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7N=C(C)O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5N=C(C)O)[C@H]4O)[C@H](O)[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][Branch1][C][O][C@H1][Branch2][#Branch2][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][=Branch2][Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][#Branch1][=C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][=Branch1][=Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring1][#Branch2][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][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring1][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring2][P][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][N][N][=C][Branch1][C][C][O][C@H1][Ring2][=Branch1][#Branch2][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][#Branch1][Branch1][O]
InChI: InChI=1S/C50H84N4O36/c1-12(62)51-23-31(70)38(19(8-58)78-44(23)77)87-49-36(75)42(28(67)17(6-56)80-49)89-47-26(54-15(4)65)33(72)40(21(10-60)83-47)88-50-37(76)43(29(68)18(7-57)81-50)90-46-25(53-14(3)64)32(71)39(20(9-59)82-46)86-48-35(74)34(73)41(22(11-61)84-48)85-45-24(52-13(2)63)30(69)27(66)16(5-55)79-45/h16-50,55-61,66-77H,5-11H2,1-4H3,(H,51,62)(H,52,63)(H,53,64)(H,54,65)/t16-,17-,18-,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+/m1/s1
Topological polar surface area: 621.0
XLogP: -14.4
The molecule is a carboxamidine that is N,N-diethylethanimidamide in which the hydrogen attached to the imino nitrogen has been replaced by a fluoro(methoxy)phosphoryl group. A toxic nerve agent developed by the former Soviet Union. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a neurotoxin. It is an organic phosphoramidate, a fluorine molecular entity and a carboxamidine.
IUPAC name: N,N-diethyl-N'-[fluoro(methoxy)phosphoryl]ethanimidamide
SMILES: CCN(CC)/C(C)=N/P(=O)(F)OC
SELFIES: [C][C][N][Branch1][Ring1][C][C][/C][Branch1][C][C][=N][/P][=Branch1][C][=O][Branch1][C][F][O][C]
InChI: InChI=1S/C7H16FN2O2P/c1-5-10(6-2)7(3)9-13(8,11)12-4/h5-6H2,1-4H3/b9-7+
Topological polar surface area: 41.9
XLogP: 0.7
The molecule is a polyamino carboxylic acid in which bis(carboxymethyl)nitrilo groups are bonded to C-2 and C-2' of 1,1'-[ethane-1,2-diylbis(oxy)]dibenzene. It has a role as a chelator. It is a polyamino carboxylic acid and a tetracarboxylic acid.
IUPAC name: 2-[2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid
SMILES: O=C(O)CN(CC(=O)O)c1ccccc1OCCOc1ccccc1N(CC(=O)O)CC(=O)O
SELFIES: [O][=C][Branch1][C][O][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H24N2O10/c25-19(26)11-23(12-20(27)28)15-5-1-3-7-17(15)33-9-10-34-18-8-4-2-6-16(18)24(13-21(29)30)14-22(31)32/h1-8H,9-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
Topological polar surface area: 174.0
XLogP: 2.2
The molecule is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-arachidonoyl-L-alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a N-(fatty acyl)-L-alpha-amino acid anion. It derives from an arachidonate. It is a conjugate base of a N-arachidonoyl-L-alanine.
IUPAC name: (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC([O-])=N[C@@H](C)C(=O)O
SELFIES: [C][C][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][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)24-21(2)23(26)27/h7-8,10-11,13-14,16-17,21H,3-6,9,12,15,18-20H2,1-2H3,(H,24,25)(H,26,27)/p-1/b8-7-,11-10-,14-13-,17-16-/t21-/m0/s1
Topological polar surface area: 69.2
XLogP: 6.7
The molecule is a linear amino tetrasaccharide comprising the unique bacterial sugar anthrose at the non-reducing end and three L-rhamnopyranose units joined by sequential (1->3)-, (1->3)- and (1->2)-linkages.
IUPAC name: N-[(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5S,6S)-2-[(2S,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[(3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4-hydroxy-5-methoxy-2-methyloxan-3-yl]-3-hydroxy-3-methylbutanamide
SMILES: CO[C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@H](O[C@H]4C(O)O[C@@H](C)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2O)O[C@H](C)[C@@H](N=C(O)CC(C)(C)O)[C@@H]1O
SELFIES: [C][O][C@H1][C@@H1][Branch2][Branch1][N][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C@H1][Branch2][Ring2][Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C@H1][Branch2][Ring1][Ring2][O][C@H1][C][Branch1][C][O][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@@H1][Ring2][Ring1][Ring1][O][C@@H1][Ring2][Ring1][=N][O][O][C@H1][Branch1][C][C][C@@H1][Branch1][#C][N][=C][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Ring2][Ring2][=C][O]
InChI: InChI=1S/C30H53NO18/c1-9-14(31-13(32)8-30(5,6)41)18(36)25(42-7)29(44-9)48-23-17(35)12(4)45-27(21(23)39)47-22-16(34)11(3)46-28(20(22)38)49-24-19(37)15(33)10(2)43-26(24)40/h9-12,14-29,33-41H,8H2,1-7H3,(H,31,32)/t9-,10+,11+,12+,14-,15+,16+,17+,18+,19-,20-,21-,22-,23-,24-,25-,26?,27-,28-,29-/m1/s1
Topological polar surface area: 285.0
XLogP: -4.4
The molecule is a sulfonamide consisting of 6-ethoxypyridazine with a 4-aminobenzenesulfonamido group at the 3-position. Generally licensed for veterinary use only against bacterial infections, such as fowl cholera and salmonella infection. It has a role as an antibacterial agent.
IUPAC name: 4-amino-N-(6-ethoxypyridazin-3-yl)benzenesulfonamide
SMILES: CCOc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1
SELFIES: [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][=N][Ring1][P]
InChI: InChI=1S/C12H14N4O3S/c1-2-19-12-8-7-11(14-15-12)16-20(17,18)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,16)
Topological polar surface area: 116.0
XLogP: 0.7
The molecule is a biaryl that is 2,3-dihydro-4H,4'H-9,9'-bibenzo[g]chromene-4,4'-dione substituted by hydroxy groups at positions 5, 5', 6, 6', 8 and 8' and methyl groups at positions 2, 2', 3 and 3'. It has been isolated from Chaetomium gracile. It has a role as a Chaetomium metabolite. It is a benzochromenone, a biaryl and a member of phenols.
IUPAC name: 4,5,6-trihydroxy-2,3-dimethyl-9-[(2S,3S)-5,6,8-trihydroxy-2,3-dimethyl-4-oxo-2,3-dihydrobenzo[g]chromen-9-yl]benzo[g]chromen-8-one
SMILES: Cc1oc2cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)O[C@@H](C)[C@H](C)C6=O)c(=O)cc(O)c3c(O)c2c(O)c1C
SELFIES: [C][C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][#Branch1][C][=C][Ring1][=N][Ring1][#Branch1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch2][=O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Ring2][Ring1][N][=C][Branch1][C][O][C][Ring2][Ring1][P][=C][Branch1][C][O][C][=Ring2][Ring2][=Branch1][C]
InChI: InChI=1S/C30H24O10/c1-9-11(3)39-19-5-13-21(15(31)7-17(33)23(13)29(37)25(19)27(9)35)22-14-6-20-26(28(36)10(2)12(4)40-20)30(38)24(14)18(34)8-16(22)32/h5-9,11,31,33-34,36-38H,1-4H3/t9-,11-/m0/s1
Topological polar surface area: 174.0
XLogP: 3.1
The molecule is a quinazoline that is 7-[(1-methylpiperidin-4-yl)methoxy]quinazoline bearing additional methoxy and 4-bromo-2-fluorophenylamino substituents at positions 6 and 4 respectively. Used for the treatment of symptomatic or progressive medullary thyroid cancer in patients with unresectable locally advanced or metastatic disease. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is an aromatic ether, a secondary amine, a member of quinazolines, a member of piperidines, an organobromine compound and an organofluorine compound.
IUPAC name: N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
SMILES: COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1
SELFIES: [C][O][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][N][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1]
InChI: InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)
Topological polar surface area: 59.5
XLogP: 4.9
The molecule is a cyclodepsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a member of indoles and an organobromine compound.
IUPAC name: (4R,7R,10S,13S,15E,17R,19S)-7-[(2,6-dibromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
SMILES: C/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)N=C(O)[C@@H](Cc2c(Br)[nH]c3cc(Br)ccc23)N(C)C(=O)[C@H](C)N=C(O)[C@@H](C)C1
SELFIES: [C][/C][=C][\C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][C][C][=C][Branch1][C][Br][NH1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][O][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][C][C][C][Ring2][Ring2][#C]
InChI: InChI=1S/C36H44Br2N4O6/c1-19-13-20(2)15-22(4)48-32(44)18-29(24-7-10-26(43)11-8-24)41-35(46)31(42(6)36(47)23(5)39-34(45)21(3)14-19)17-28-27-12-9-25(37)16-30(27)40-33(28)38/h7-13,16,20-23,29,31,40,43H,14-15,17-18H2,1-6H3,(H,39,45)(H,41,46)/b19-13+/t20-,21-,22-,23-,29+,31+/m0/s1
Topological polar surface area: 141.0
XLogP: 6.3
The molecule is a beta-D-glucosiduronic acid that is the glucuronide conjugate of salicyclic acid. It has a role as a metabolite. It is a beta-D-glucosiduronic acid and a member of benzoic acids. It derives from a salicylic acid.
IUPAC name: (2S,3S,4S,5R,6S)-6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(O)c1ccccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O]
InChI: InChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-4-2-1-3-5(6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)/t7-,8-,9+,10-,13+/m0/s1
Topological polar surface area: 154.0
XLogP: -0.5