introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of indole-3-acetic acids that is indole-3-acetic acid in which the indole ring is substituted at positions 1, 2 and 5 by p-chlorobenzoyl, methyl, and methoxy groups, respectively. A non-steroidal anti-inflammatory drug, it is used in the treatment of musculoskeletal and joint disorders including osteoarthritis, rheumatoid arthritis, gout, bursitis and tendinitis. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an analgesic, a gout suppressant, a drug metabolite, a xenobiotic metabolite, a xenobiotic, an environmental contaminant and a non-steroidal anti-inflammatory drug. It is a N-acylindole, a member of monochlorobenzenes, an aromatic ether and a member of indole-3-acetic acids.
IUPAC name: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
SMILES: COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Branch1][C][C][N][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
Topological polar surface area: 68.5
XLogP: 4.3
The molecule is an L-alpha-amino acid zwitterion formed from ovothiol B by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It derives from a L-histidine zwitterion. It is a tautomer of an ovothiol B.
IUPAC name: (2S)-2-(methylazaniumyl)-3-(3-methyl-5-sulfanylimidazol-4-yl)propanoate
SMILES: CN[C@@H](Cc1c(S)ncn1C)C(=O)O
SELFIES: [C][N][C@@H1][Branch1][=N][C][C][=C][Branch1][C][S][N][=C][N][Ring1][=Branch1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H13N3O2S/c1-9-5(8(12)13)3-6-7(14)10-4-11(6)2/h4-5,9,14H,3H2,1-2H3,(H,12,13)/t5-/m0/s1
Topological polar surface area: 75.6
XLogP: -1.6
The molecule is an omega-hydroxy fatty acid comprising heptanoic acid which is substituted by a hydroxy group at position 7. It is an omega-hydroxy fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a heptanoic acid.
IUPAC name: 7-hydroxyheptanoic acid
SMILES: O=C(O)CCCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][O]
InChI: InChI=1S/C7H14O3/c8-6-4-2-1-3-5-7(9)10/h8H,1-6H2,(H,9,10)
Topological polar surface area: 57.5
XLogP: -0.5
The molecule is dianion of CDP-ribitol arising from deprotonation of both free diphosphate OH groups. It is a conjugate base of a CDP-ribitol.
IUPAC name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl] phosphate
SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@@H](O)[C@H]2O)c([O-])n1
SELFIES: [N][=C][C][=C][N][Branch2][Ring2][P][C@@H1][O][C@H1][Branch2][Ring2][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch2][O][C][Branch1][C][O-1][=N][Ring2][Ring1][P]
InChI: InChI=1S/C14H25N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,6-8,10-13,18-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/p-2/t6-,7+,8+,10-,11+,12+,13+/m0/s1
Topological polar surface area: 297.0
XLogP: -6.7
The molecule is the hydrochloride salt of atomoxetine. It has a role as an antidepressant and an adrenergic uptake inhibitor. It contains an atomoxetine.
IUPAC name: (3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;hydrochloride
SMILES: CNCC[C@@H](Oc1ccccc1C)c1ccccc1.Cl
SELFIES: [C][N][C][C][C@@H1][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1].[Cl]
InChI: InChI=1S/C17H21NO.ClH/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15;/h3-11,17-18H,12-13H2,1-2H3;1H/t17-;/m1./s1
Topological polar surface area: 21.3
The molecule is a trisaccharide consisting of alpha-D-galactopyranose, beta-D-galactopyranose and L-fucopyranose residues joined in sequence by (1->4) glycosidic bonds. It derives from an alpha-D-Galp-(1->4)-beta-D-Galp and a L-fucopyranose.
IUPAC name: (3S,4S,5S,6S)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxane-2,3,4-triol
SMILES: C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][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][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C18H32O15/c1-4-14(9(23)11(25)16(28)29-4)32-18-13(27)10(24)15(6(3-20)31-18)33-17-12(26)8(22)7(21)5(2-19)30-17/h4-28H,2-3H2,1H3/t4-,5+,6+,7-,8-,9-,10+,11-,12+,13+,14+,15-,16?,17+,18-/m0/s1
Topological polar surface area: 248.0
XLogP: -5.8
The molecule is a member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, leucyl, lysyl, alanyl, isoleucyl, alanyl, alanyl, phenylalanyl, alanyl, lysyl, lysyl, leucyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa ducalis and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has a role as an antibacterial agent. It is a member of mastoparans and a peptidyl amide.
IUPAC name: (2S)-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]butanediamide
SMILES: CC[C@H](C)[C@H](N)C(O)=N[C@@H](CC(=N)O)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](CCCCN)C(O)=N[C@@H](C)C(O)=N[C@H](C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](C)C(O)=N[C@@H](CCCCN)C(O)=N[C@@H](CCCCN)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](CC(C)C)C(=N)O)[C@@H](C)CC
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Branch2][Branch2][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=N][O][C@@H1][Branch1][C][C][C][C]
InChI: InChI=1S/C73H129N19O15/c1-15-42(9)58(78)72(106)91-56(38-57(77)93)71(105)90-53(35-40(5)6)69(103)86-49(28-20-23-31-74)65(99)81-47(14)64(98)92-59(43(10)16-2)73(107)83-44(11)61(95)80-45(12)63(97)88-55(37-48-26-18-17-19-27-48)68(102)82-46(13)62(96)84-50(29-21-24-32-75)66(100)85-51(30-22-25-33-76)67(101)89-54(36-41(7)8)70(104)87-52(60(79)94)34-39(3)4/h17-19,26-27,39-47,49-56,58-59H,15-16,20-25,28-38,74-76,78H2,1-14H3,(H2,77,93)(H2,79,94)(H,80,95)(H,81,99)(H,82,102)(H,83,107)(H,84,96)(H,85,100)(H,86,103)(H,87,104)(H,88,97)(H,89,101)(H,90,105)(H,91,106)(H,92,98)/t42-,43-,44-,45-,46-,47-,49-,50-,51-,52-,53-,54-,55-,56-,58-,59-/m0/s1
Topological polar surface area: 569.0
XLogP: 1.3
The molecule is an organic peroxide, which is the 3-alpha-D-galactopyranosyl substituted derivative of the dimer obtained by oxidation at the 10-hydroxy position of (10S)-3,8,10-trihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid. It is isolated from the fermentation broth of Streptomyces. It has a role as a metabolite and an antimicrobial agent. It is an organic peroxide, a member of anthracenes, an alpha-D-galactoside, a dicarboxylic acid, a member of phenols and a monosaccharide derivative.
IUPAC name: (10S)-10-[(9S)-3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-yl]peroxy-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid
SMILES: Cc1ccc2c(c1O)C(=O)c1c(cc(O)c(C(=O)O)c1C)[C@]2(C)OO[C@@]1(C)c2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(C(=O)O)c(C)c2C(=O)c2c1ccc(C)c2O
SELFIES: [C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][C][C@][Ring2][Ring1][C][Branch1][C][C][O][O][C@@][Branch1][C][C][C][=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][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Ring2][Ring1][N][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C42H40O17/c1-14-7-9-18-29(31(14)45)34(48)25-16(3)27(38(52)53)22(44)11-20(25)41(18,5)58-59-42(6)19-10-8-15(2)32(46)30(19)35(49)26-17(4)28(39(54)55)23(12-21(26)42)56-40-37(51)36(50)33(47)24(13-43)57-40/h7-12,24,33,36-37,40,43-47,50-51H,13H2,1-6H3,(H,52,53)(H,54,55)/t24-,33+,36+,37-,40+,41-,42-/m1/s1
Topological polar surface area: 287.0
XLogP: 4.8
The molecule is a guanosine 5'-phosphate that is the N(7)-methyl derivative of guanosine 5'-monophosphate. It is an ammonium betaine and a guanosine 5'-phosphate. It derives from a guanosine 5'-monophosphate. It is a conjugate base of a 7-methylguanosine 5'-phosphate(1+). It is a conjugate acid of a 7-methylguanosine 5'-phosphate(1-).
IUPAC name: [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILES: C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c2[nH]c(=N)nc(O)c21
SELFIES: [C][N+1][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][NH1][C][=Branch1][C][=N][N][=C][Branch1][C][O][C][=Ring1][Branch2][Ring2][Ring1][Branch2]
InChI: InChI=1S/C11H16N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H4-,12,13,14,19,20,21,22)/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 196.0
XLogP: -3.5
The molecule is conjugate base of 2-oxopropyl-coenzyme M arising from deprotonation of the sulfonate function. It is a conjugate base of a 2-oxopropyl-CoM.
IUPAC name: 2-(2-oxopropylsulfanyl)ethanesulfonate
SMILES: CC(=O)CSCCS(=O)(=O)[O-]
SELFIES: [C][C][=Branch1][C][=O][C][S][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)/p-1
Topological polar surface area: 108.0
XLogP: -0.6
The molecule is an anthocyanin cation found in the leaves and stems of Arabidopsis thaliana. It has a role as a metabolite. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)(1-).
IUPAC name: 3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
SMILES: O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)c(O)c4)c(O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc5)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][=Branch2][Ring1][O][C][=C][C][Branch1][C][O][=C][C][=O+1][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Branch2][=Branch1][N][O][C@@H1][O][C@H1][Branch2][Ring2][=Branch2][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][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][=C][Ring2][Ring1][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=C][Ring2][Branch1][=C][Ring2][Branch1][=Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][#Branch1][O]
InChI: InChI=1S/C50H56O30/c51-14-29-36(61)39(64)43(68)48(77-29)73-21-5-1-18(2-6-21)3-8-33(58)70-16-31-38(63)41(66)46(80-47-42(67)35(60)25(55)15-72-47)50(79-31)76-28-12-22-26(74-45(28)19-4-7-23(53)24(54)9-19)10-20(52)11-27(22)75-49-44(69)40(65)37(62)30(78-49)17-71-34(59)13-32(56)57/h1-12,25,29-31,35-44,46-51,55,60-69H,13-17H2,(H3-,52,53,54,56,57)/p+1/b8-3+/t25-,29-,30-,31-,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,46-,47+,48-,49-,50-/m1/s1
Topological polar surface area: 468.0
The molecule is a nucleoside analogue found in Bacillus megaterium in which an adenine moiety is attached to position 2 of a of an oxetane ring which is substituted at positions 3 and 4 by hydroxymethyl groups. It has a role as a bacterial metabolite, an antibacterial agent and an anti-HIV agent. It is a member of oxetanes, a nucleoside analogue, a primary alcohol and a diol. It derives from an adenine.
IUPAC name: [(2R,3R,4S)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)oxetan-3-yl]methanol
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]1CO
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][=Branch1][C][O]
InChI: InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-5(1-16)6(2-17)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6-,10-/m1/s1
Topological polar surface area: 119.0
XLogP: -1.4
The molecule is a member of the class of benzotriazines that is 1,2,4-benzotriazine 1-oxide which is substituted by chlorine at position 7 and by a 1H-imidazol-1-yl group at position 3. A fungicide, it is used as a seed treatment for control of seed-borne Pyrenophora graminea and Pyrenophora teres in barley. It has a role as an antifungal agrochemical. It is a member of benzotriazines, a N-oxide, an organochlorine compound, a member of imidazoles and an imidazole fungicide.
IUPAC name: 7-chloro-3-imidazol-1-yl-1-oxido-1,2,4-benzotriazin-1-ium
SMILES: [O-][n+]1nc(-n2ccnc2)nc2ccc(Cl)cc21
SELFIES: [O-1][N+1][=N][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][S]
InChI: InChI=1S/C10H6ClN5O/c11-7-1-2-8-9(5-7)16(17)14-10(13-8)15-4-3-12-6-15/h1-6H
Topological polar surface area: 69.1
XLogP: 0.9
The molecule is a perillyl alcohol in which the chiral centre has S configuration. It is an enantiomer of a (R)-(+)-perillyl alcohol.
IUPAC name: [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol
SMILES: C=C(C)[C@@H]1CC=C(CO)CC1
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][=C][Branch1][Ring1][C][O][C][C][Ring1][Branch2]
InChI: InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1
Topological polar surface area: 20.2
XLogP: 2.1
The molecule is a steroid acid, a monocarboxylic acid and a 3-oxo-Delta(4) steroid. It is a conjugate acid of a canrenoate.
IUPAC name: 3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
SMILES: C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)O
SELFIES: [C][C@][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][=C][C@@H1][C@@H1][Ring1][O][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][C@@][Ring1][=Branch1][Branch1][C][O][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/t16-,17+,18+,20+,21+,22-/m1/s1
Topological polar surface area: 74.6
XLogP: 1.9
The molecule is an alpha-amino-acid cation obtained by protonation of both amino groups of lysine. It is a conjugate acid of a lysinium(1+).
IUPAC name: (5-azaniumyl-1-carboxypentyl)azanium
SMILES: [NH3+]CCCCC([NH3+])C(=O)O
SELFIES: [NH3+1][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2
Topological polar surface area: 92.6
XLogP: -3.0
The molecule is a monoterpenoid indole alkaloid with formula C21H24N2O3, isolated from several Rauvolfia and Catharanthus species. It is a selective alpha1-adrenoceptor antagonist used for the treatment of high blood pressure. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist and a vasodilator agent. It is a monoterpenoid indole alkaloid, a methyl ester and an organic heteropentacyclic compound. It is a conjugate base of an ajmalicine(1+).
IUPAC name: methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
SMILES: COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][O][C@@H1][Branch1][C][C][C@H1][C][N][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][Ring1][=N][C][C@H1][Ring2][Ring1][=Branch1][Ring1][P]
InChI: InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
Topological polar surface area: 54.6
XLogP: 2.7
The molecule is an acyl-CoA oxoanion that is the pentaanion of pimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a pimeloyl-CoA.
IUPAC name: 7-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxoheptanoate
SMILES: CC(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-])[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCC(=O)[O-]
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C28H46N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h14-16,21-23,27,40-41H,3-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t16-,21-,22-,23+,27-/m1/s1
Topological polar surface area: 440.0
XLogP: -4.6
The molecule is a retinoid that is all-trans-retinoic acid which has been hydroxylated at the 4-pro-S position and at the 16 position. It is a retinoid, a monocarboxylic acid, a primary alcohol and a secondary allylic alcohol. It derives from an all-trans-4-hydroxyretinoic acid. It is a conjugate acid of a (4S)-4,16-dihydroxyretinoate.
IUPAC name: (2E,4E,6E,8E)-9-[(3S,6S)-3-hydroxy-6-(hydroxymethyl)-2,6-dimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)[C@@](C)(CO)CC[C@@H]1O
SELFIES: [C][C][=C][Branch2][Ring1][Ring2][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O][C@@][Branch1][C][C][Branch1][Ring1][C][O][C][C][C@@H1][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C20H28O4/c1-14(6-5-7-15(2)12-19(23)24)8-9-17-16(3)18(22)10-11-20(17,4)13-21/h5-9,12,18,21-22H,10-11,13H2,1-4H3,(H,23,24)/b7-5+,9-8+,14-6+,15-12+/t18-,20+/m0/s1
Topological polar surface area: 77.8
XLogP: 3.2
The molecule is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (2S)-ethylmalonyl-CoA. It is a carboxylic acid anion and an omega-carboxyacyl-CoA(5-). It is a conjugate base of a (S)-ethylmalonyl-CoA.
IUPAC name: (2S)-2-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanylcarbonyl]butanoate
SMILES: CC[C@@H](C(=O)[O-])C(=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@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][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/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t13-,14+,17+,18+,19-,23+/m0/s1
Topological polar surface area: 440.0
XLogP: -4.7
The molecule is a bis(azo) compound that is 2-naphthol substituted at position 1 by a 4-{[(2-methylphenyl)diazenyl]phenyl}diazenyl group. A fat-soluble dye predominantly used for demonstrating triglycerides in frozen sections, but which may also stain some protein bound lipids in paraffin sections. It has a role as a fluorochrome, a histological dye and a carcinogenic agent. It is a member of azobenzenes, a bis(azo) compound and a member of naphthols. It derives from a 2-naphthol.
IUPAC name: 1-[(4-phenyldiazenylphenyl)diazenyl]naphthalen-2-ol
SMILES: Oc1ccc2ccccc2c1N=Nc1ccc(N=Nc2ccccc2)cc1
SELFIES: [O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][=N][C][=C][C][=C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C]
InChI: InChI=1S/C22H16N4O/c27-21-15-10-16-6-4-5-9-20(16)22(21)26-25-19-13-11-18(12-14-19)24-23-17-7-2-1-3-8-17/h1-15,27H
Topological polar surface area: 69.7
XLogP: 5.9
The molecule is a member of the class of coumestans that is coumestan with hydroxy substituents as positions 1, 8 and 9 and a methoxy substituent at position 3. It has a role as an antineoplastic agent, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an apoptosis inducer, a hepatoprotective agent and a metabolite. It is a member of coumestans, a delta-lactone, an aromatic ether and a polyphenol. It derives from a coumestan.
IUPAC name: 1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one
SMILES: COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][Ring1][P][=Ring1][O]
InChI: InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3
Topological polar surface area: 109.0
XLogP: 2.4