introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a hexapeptide consisting of N-{[3-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]carbonyl}glycine, D-arginine, glycine, D-alpha-aspartic acid, D-alpha-aspartic acid, and D-alpha-aspartic 1-amide residues coupled in sequence. An angiotensin II type 2 receptor agonist. It has a role as an angiotensin receptor agonist. It is a biaryl, an oligopeptide, a member of benzamides, a member of 1,3-thiazoles and a member of pyrazoles.
IUPAC name: (3R)-4-amino-3-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
SMILES: Cc1nc(N=C(O)c2ccccc2)sc1-c1cc(C(=O)NCC(O)=N[C@H](CCCNC(=N)N)C(O)=NCC(O)=N[C@H](CC(=O)O)C(O)=N[C@H](CC(=O)O)C(O)=N[C@H](CC(=O)O)C(=N)O)n[nH]1
SELFIES: [C][C][N][=C][Branch1][=C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][=C][C][=C][C][Branch2][=Branch1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][=N][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=N][O][=N][NH1][Ring2][Branch1][Ring1]
InChI: InChI=1S/C37H46N14O14S/c1-16-29(66-37(44-16)49-31(61)17-6-3-2-4-7-17)19-10-23(51-50-19)33(63)43-14-24(52)45-18(8-5-9-41-36(39)40)32(62)42-15-25(53)46-21(12-27(56)57)34(64)48-22(13-28(58)59)35(65)47-20(30(38)60)11-26(54)55/h2-4,6-7,10,18,20-22H,5,8-9,11-15H2,1H3,(H2,38,60)(H,42,62)(H,43,63)(H,45,52)(H,46,53)(H,47,65)(H,48,64)(H,50,51)(H,54,55)(H,56,57)(H,58,59)(H4,39,40,41)(H,44,49,61)/t18-,20-,21-,22-/m1/s1
Topological polar surface area: 493.0
XLogP: -4.4
The molecule is a trifluorinated corticosteroid that consists of 6alpha,9-difluoro-11beta,17alpha-dihydroxy-17beta-{[(fluoromethyl)sulfanyl]carbonyl}-16-methyl-3-oxoandrosta-1,4-diene bearing a 2-furoyl substituent at position 17. Used in combination with vilanterol trifenate for treatment of bronchospasm associated with chronic obstructive pulmonary disease. It has a role as an anti-allergic agent, a prodrug and an anti-asthmatic drug. It is an 11beta-hydroxy steroid, a corticosteroid, a fluorinated steroid, a steroid ester, a 2-furoate ester, a thioester and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a fluticasone. It derives from a hydride of an androstane.
IUPAC name: [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
SMILES: C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF
SELFIES: [C][C@@H1][C][C@H1][C@@H1][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][=N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@@][Ring2][Ring1][#Branch1][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][S][C][F]
InChI: InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1
Topological polar surface area: 119.0
XLogP: 4.8
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenoic acid metabolism. It has a role as a mouse metabolite. It is an unsaturated fatty acyl-CoA, a very long-chain fatty acyl-CoA and a 3-hydroxy fatty acyl-CoA.
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosa-6,9,12,15,18,21-hexaenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(O)CC(=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][\C][/C][=C][\C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][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][O]
InChI: InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t33?,34-,38-,39-,40+,44-/m1/s1
Topological polar surface area: 409.0
XLogP: 0.5
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, an icosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoic acid.
IUPAC name: (5Z,8Z,11Z)-14,15-dihydroxyicosa-5,8,11-trienoate
SMILES: CCCCCC(O)C(O)C/C=C\C/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/p-1/b6-4-,9-7-,13-10-
Topological polar surface area: 80.6
XLogP: 4.9
The molecule is a member of the class of 1-benzofurans that is egonol in which the methoxy group at position 7 is replaced by a hydrogen. It has been isolated from the fruits of Styrax agrestis. It has a role as a metabolite and a plant metabolite. It is a member of 1-benzofurans, a member of benzodioxoles and a primary alcohol. It derives from an egonol. It derives from a hydride of a 1-benzofuran.
IUPAC name: 3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propan-1-ol
SMILES: OCCCc1ccc2oc(-c3ccc4c(c3)OCO4)cc2c1
SELFIES: [O][C][C][C][C][=C][C][=C][O][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][C][Ring1][=C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C18H16O4/c19-7-1-2-12-3-5-15-14(8-12)10-17(22-15)13-4-6-16-18(9-13)21-11-20-16/h3-6,8-10,19H,1-2,7,11H2
Topological polar surface area: 51.8
XLogP: 3.7
The molecule is a zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin S. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is a tautomer of an aclacinomycin S.
IUPAC name: (1R,2R,4S)-4-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-(dimethylazaniumyl)-6-methyloxan-2-yl]oxy-2-ethyl-2,7-dihydroxy-1-methoxycarbonyl-6,11-dioxo-3,4-dihydro-1H-tetracen-5-olate
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC
SELFIES: [C][C][C@@][Branch1][C][O][C][C@H1][Branch2][Ring2][#Branch2][O][C@H1][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Branch2][Ring1][Ring1][O][C@H1][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][=Branch2][C@H1][Branch1][C][C][O][Ring2][Ring1][Ring2][C][=C][Branch2][Ring1][=N][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring1][=C][=O][C@H1][Ring2][Ring2][N][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C36H45NO13/c1-7-36(45)14-23(49-24-12-20(37(4)5)34(16(3)48-24)50-25-13-22(39)30(40)15(2)47-25)27-18(29(36)35(44)46-6)11-19-28(33(27)43)32(42)26-17(31(19)41)9-8-10-21(26)38/h8-11,15-16,20,22-25,29-30,34,38-40,43,45H,7,12-14H2,1-6H3/t15-,16-,20-,22-,23-,24-,25-,29-,30+,34+,36+/m0/s1
Topological polar surface area: 206.0
XLogP: 3.6
The molecule is a member of the class of furans that is furan-3(2H)-one which is substituted at positions 2, 4, and 5 by phenyl, m-(trifluoromethyl)phenyl, and methylamino groups, respectively. It is a member of furans, a cyclic ketone, a secondary amino compound and a member of (trifluoromethyl)benzenes.
IUPAC name: 5-(methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]furan-3-one
SMILES: CNC1=C(c2cccc(C(F)(F)F)c2)C(=O)C(c2ccccc2)O1
SELFIES: [C][N][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3
Topological polar surface area: 38.3
XLogP: 4.5
The molecule is a p-menthadiene with double bonds at positions 1 and 4(8). It has a role as a sedative, an insect repellent, a plant metabolite and a volatile oil component.
IUPAC name: 1-methyl-4-propan-2-ylidenecyclohexene
SMILES: CC1=CCC(=C(C)C)CC1
SELFIES: [C][C][=C][C][C][=Branch1][=Branch1][=C][Branch1][C][C][C][C][C][Ring1][=Branch2]
InChI: InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3
Topological polar surface area: 0.0
XLogP: 2.8
The molecule is a polycyclic indole alkaloid that is obtained from the root bark of Voacanga africana. It has a role as a plant metabolite. It is an indole alkaloid, an organic heteropolycyclic compound, an aromatic ether, a spiro compound, a bridged compound and a methyl ester.
IUPAC name: methyl (1R,2R,6R,17R,21R,23R,31R,37S,41R,43S,46S,47R)-26-methoxy-3,22,38-trioxa-10,20,24,34-tetrazatetradecacyclo[22.20.1.16,17.131,34.01,21.02,6.09,17.011,16.023,31.023,43.025,30.037,41.020,47.041,46]heptatetraconta-8,11,13,15,25(30),26,28-heptaene-8-carboxylate
SMILES: COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2[C@@H]4O[C@@]56[C@@H]7C[C@@]4(CN5c4c(OC)cccc4[C@@]64CCN5CC[C@@H]6OCC[C@]6(C7)[C@H]54)[C@@H]4OCC[C@]4(C1)[C@H]23
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][=Branch2][C][C][N][C@@H1][O][C@@][C@@H1][C][C@@][Ring1][=Branch1][Branch2][Ring2][O][C][N][Ring1][=Branch1][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][C@@][Ring1][#C][C][C][N][C][C][C@@H1][O][C][C][C@][Ring1][Branch1][Branch1][Branch1][C][Ring2][Ring1][=Branch2][C@H1][Ring1][#Branch2][Ring1][=N][C@@H1][O][C][C][C@][Ring1][Branch1][Branch1][Branch1][C][Ring2][Ring2][S][C@H1][Ring2][Ring2][Branch1][Ring2][Ring2][Branch2]
InChI: InChI=1S/C43H48N4O6/c1-49-29-9-5-7-27-31(29)47-23-40-21-24-20-38-13-18-51-30(38)10-15-45-16-12-42(27,35(38)45)43(24,47)53-37(40)46-17-11-41-26-6-3-4-8-28(26)44-32(41)25(33(48)50-2)22-39(34(41)46)14-19-52-36(39)40/h3-9,24,30,34-37,44H,10-23H2,1-2H3/t24-,30-,34-,35-,36+,37+,38+,39-,40+,41-,42+,43+/m0/s1
Topological polar surface area: 85.0
XLogP: 4.5
The molecule is uridine bearing an additional carboxy(hydroxy)methyl substituent at position 5. It is a member of uridines and a 2-hydroxy monocarboxylic acid.
IUPAC name: 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-hydroxyacetic acid
SMILES: O=C(O)C(O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1O
SELFIES: [O][=C][Branch1][C][O][C][Branch1][C][O][C][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=Branch1][C][=O][N][=C][Ring1][S][O]
InChI: InChI=1S/C11H14N2O9/c14-2-4-6(16)7(17)9(22-4)13-1-3(5(15)10(19)20)8(18)12-11(13)21/h1,4-7,9,14-17H,2H2,(H,19,20)(H,12,18,21)/t4-,5?,6-,7-,9-/m1/s1
Topological polar surface area: 177.0
XLogP: -2.5
The molecule is a 2-oxo monocarboxylic acid that is glyoxylic acid in which the aldehydic hydrogen is replaced by a 2-aminophenyl group. It has a role as a bacterial xenobiotic metabolite. It is a 2-oxo monocarboxylic acid and a substituted aniline. It derives from a glyoxylic acid. It is a conjugate acid of a 2-aminophenylglyoxylate.
IUPAC name: 2-(2-aminophenyl)-2-oxoacetic acid
SMILES: Nc1ccccc1C(=O)C(=O)O
SELFIES: [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)
Topological polar surface area: 80.4
XLogP: 1.1
The molecule is a silsesquioxane cage consisting of two ten-membered rings of alternating silicon and oxygen atoms, with each silicon atom in one ring joined to a silicon in the second ring by a bridging oxygen atom and with a hydrogen atom attached to all ten silicon atoms.
IUPAC name: 2,4,6,8,10,12,14,16,18,20,21,22,23,24,25-pentadecaoxa-1,3,5,7,9,11,13,15,17,19-decasilahexacyclo[9.9.1.13,9.15,17.17,15.113,19]pentacosane
SMILES: O1[SiH]2O[SiH]3O[SiH]4O[SiH]1O[SiH]1O[SiH](O2)O[SiH]2O[SiH](O1)O[SiH](O[SiH](O3)O2)O4
SELFIES: [O][SiH1][O][SiH1][O][SiH1][O][SiH1][Ring1][Branch2][O][SiH1][O][SiH1][Branch1][Ring2][O][Ring1][N][O][SiH1][O][SiH1][Branch1][Ring2][O][Ring1][=Branch2][O][SiH1][Branch1][N][O][SiH1][Branch1][Branch1][O][Ring2][Ring1][Ring2][O][Ring1][#Branch2][O][Ring2][Ring1][Ring2]
InChI: InChI=1S/H10O15Si10/c1-16-6-18-2-19-7-17(1)9-21-3-20(8-16)12-24-5-25(13-21)15-23(11-19)4-22(10-18)14-24/h16-25H
Topological polar surface area: 138.0
The molecule is a cembrane diterpenoid isolated from Lobophytum michaelae and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a cembrane diterpenoid, a gamma-lactone, an epoxide, a macrocycle and an acetate ester.
IUPAC name: [(1S,2S,4S,5R,7E,9S,11E,14R,15R)-5,14-diacetyloxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-9-yl] acetate
SMILES: C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(C)=O)C/C(C)=C/C[C@H](OC(C)=O)/C(C)=C/C[C@@H](OC(C)=O)[C@]1(C)O[C@@H]21
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@H1][C@H1][Ring1][=Branch1][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][/C][Branch1][C][C][=C][/C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][/C][Branch1][C][C][=C][/C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][C][C][O][C@@H1][Ring2][Ring1][=C][Ring1][Ring2]
InChI: InChI=1S/C26H34O9/c1-13-8-10-19(31-16(4)27)14(2)9-11-21(33-18(6)29)26(7)24(35-26)23-22(15(3)25(30)34-23)20(12-13)32-17(5)28/h8-9,19-24H,3,10-12H2,1-2,4-7H3/b13-8+,14-9+/t19-,20+,21+,22+,23-,24-,26-/m0/s1
Topological polar surface area: 118.0
XLogP: 2.3
The molecule is a member of the class of butan-4-olides that is 3-methylidenebutan-4-olide carrying an additional hydroxy substituent at position 4 (the 4R-enantiomer) It has a role as a plant metabolite, an antifungal agent and an antibacterial agent. It is a butan-4-olide, an enoate ester and a secondary alcohol.
IUPAC name: (4R)-4-hydroxy-3-methylideneoxolan-2-one
SMILES: C=C1C(=O)OC[C@@H]1O
SELFIES: [C][=C][C][=Branch1][C][=O][O][C][C@@H1][Ring1][=Branch1][O]
InChI: InChI=1S/C5H6O3/c1-3-4(6)2-8-5(3)7/h4,6H,1-2H2/t4-/m0/s1
Topological polar surface area: 46.5
XLogP: -0.4
The molecule is a glycosylglycerol that is 1-O-(alpha-D-glucosyl)glycerol in which the hydroxy group at position 2 of the glucose ring has been converted to the corresponding alpha-D-galactopyranoside. It derives from a 1-O-(alpha-D-glucosyl)glycerol.
IUPAC name: (2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [O][C][C][Branch1][C][O][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][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/C15H28O13/c16-1-5(19)4-25-15-13(11(23)9(21)7(3-18)27-15)28-14-12(24)10(22)8(20)6(2-17)26-14/h5-24H,1-4H2/t5?,6-,7-,8+,9-,10+,11+,12-,13-,14-,15+/m1/s1
Topological polar surface area: 219.0
XLogP: -4.9
The molecule is a 3beta-sterol that is 5alpha-cholestane-3beta-ol having double bonds at the 8,9- and 14,15- positions. It derives from a hydride of a 5alpha-cholestane.
IUPAC name: (3S,5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3
SELFIES: [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][=C][C][=C][Branch1][=Branch2][C][C][C@@][Ring1][=Branch1][Ring1][=Branch2][C][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][C@@H1][Ring1][Branch2][C][C][Ring1][S]
InChI: InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h12,18-21,23,28H,6-11,13-17H2,1-5H3/t19-,20+,21+,23-,26+,27-/m1/s1
Topological polar surface area: 20.2
XLogP: 7.4
The molecule is a tripeptide that is glutathione in which the side-chain thiol group of the cysteine residue is substituted by a 4-methoxyindol-3-ylmethyl group. It has a role as a metabolite. It is a S-conjugate, a member of indoles, a glutathione derivative and a tripeptide. It derives from an indole-3-methanol.
IUPAC name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(4-methoxy-1H-indol-3-yl)methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILES: COc1cccc2[nH]cc(CSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)c12
SELFIES: [C][O][C][=C][C][=C][C][NH1][C][=C][Branch2][Ring2][C][C][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][Ring2][Ring1][=C][=Ring2][Ring1][#Branch2]
InChI: InChI=1S/C20H26N4O7S/c1-31-15-4-2-3-13-18(15)11(7-22-13)9-32-10-14(19(28)23-8-17(26)27)24-16(25)6-5-12(21)20(29)30/h2-4,7,12,14,22H,5-6,8-10,21H2,1H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t12-,14-/m0/s1
Topological polar surface area: 209.0
XLogP: -2.5
The molecule is a polyene antibiotic obtained from Bacillus subtilis 168 that is active against a broad spectrum of bacteria. It is notoriously unstable. It has a role as an antimicrobial agent, an antibacterial agent and a bacterial metabolite. It is an enamine, a secondary alcohol, a polyketide, a polyene antibiotic and a monocarboxylic acid amide.
IUPAC name: (3E,5E,7Z)-8-[[(4Z,6Z,8E,10E,12Z,14E)-3-hydroxy-16-[(2-hydroxy-4-methylpentanoyl)amino]-4,9-dimethylhexadeca-4,6,8,10,12,14-hexaenoyl]amino]-2-methylnona-3,5,7-trienoic acid
SMILES: C/C(=C/C=C/C=C/C(C)C(=O)O)N=C(O)CC(O)/C(C)=C\C=C/C=C(C)/C=C/C=C\C=C\CN=C(O)C(O)CC(C)C
SELFIES: [C][/C][=Branch1][#C][=C][/C][=C][/C][=C][/C][Branch1][C][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C][C][Branch1][C][O][/C][Branch1][C][C][=C][\C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][\C][=C][\C][N][=C][Branch1][C][O][C][Branch1][C][O][C][C][Branch1][C][C][C]
InChI: InChI=1S/C34H48N2O6/c1-25(2)23-31(38)33(40)35-22-16-9-7-8-11-17-26(3)18-14-15-19-27(4)30(37)24-32(39)36-29(6)21-13-10-12-20-28(5)34(41)42/h7-21,25,28,30-31,37-38H,22-24H2,1-6H3,(H,35,40)(H,36,39)(H,41,42)/b8-7-,13-10+,15-14-,16-9+,17-11+,20-12+,26-18+,27-19-,29-21-
Topological polar surface area: 136.0
XLogP: 6.0
The molecule is a N-arylpiperazine, a N-alkylpiperazine and a member of pyridines. It has a role as an alpha-adrenergic antagonist, a miotic, an ophthalmology drug and an antipsychotic agent.
IUPAC name: 3-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILES: Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1
SELFIES: [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][S][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][C][Ring1][P]
InChI: InChI=1S/C19H27N5/c1-16-6-2-3-7-17(16)23-14-12-22(13-15-23)11-9-19-21-20-18-8-4-5-10-24(18)19/h2-3,6-7H,4-5,8-15H2,1H3
Topological polar surface area: 37.2
XLogP: 2.4
The molecule is a glycophytoceramide having a 4-O-[3-(3,4-dichlorophenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
IUPAC name: N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-5-[3-(3,4-dichlorophenyl)propoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCCCc2ccc(Cl)c(Cl)c2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring2][=Branch2][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring1][Ring1][O][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C59H107Cl2NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-41-54(65)62-51(55(66)52(64)40-36-34-32-30-28-16-14-12-10-8-6-4-2)47-70-59-57(68)56(67)58(53(46-63)71-59)69-44-38-39-48-42-43-49(60)50(61)45-48/h42-43,45,51-53,55-59,63-64,66-68H,3-41,44,46-47H2,1-2H3,(H,62,65)/t51-,52+,53+,55-,56+,57+,58-,59-/m0/s1
Topological polar surface area: 158.0
XLogP: 19.6
The molecule is the L-enantiomer of alaninate. It has a role as a fundamental metabolite. It is an alaninate and a L-alpha-amino acid anion. It is a conjugate base of a L-alanine. It is an enantiomer of a D-alaninate.
IUPAC name: (2S)-2-aminopropanoate
SMILES: C[C@H](N)C(=O)[O-]
SELFIES: [C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p-1/t2-/m0/s1
Topological polar surface area: 66.2
XLogP: -2.4
The molecule is an organic heteroheptacyclic compound isolated from the bark of Indonesian Garcinia gaudichaudii and exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a bridged compound, a cyclic ether, a cyclic ketone, an organic heteroheptacyclic compound and an oxo monocarboxylic acid.
IUPAC name: (E)-4-[(1R,2R,21R,23S)-20-ethoxy-16-hydroxy-8,8,12,25,25-pentamethyl-5-(2-methylbut-3-en-2-yl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.02,19.02,23.04,17.06,15.09,14]hexacosa-4(17),5,9(14),10,12,15-hexaen-23-yl]-2-methylbut-2-enoic acid
SMILES: C=CC(C)(C)c1c2c(c(O)c3c1OC(C)(C)c1ccc(C)cc1-3)C(=O)C1C(OCC)[C@H]3C[C@@H]4C(C)(C)O[C@](C/C=C(\C)C(=O)O)(C3=O)[C@]14O2
SELFIES: [C][=C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Branch2][Ring1][=C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Ring1][=N][C][=Branch1][C][=O][C][C][Branch1][Ring2][O][C][C][C@H1][C][C@@H1][C][Branch1][C][C][Branch1][C][C][O][C@][Branch1][N][C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][Branch1][Branch1][C][Ring1][S][=O][C@][Ring2][Ring1][#Branch1][Ring1][S][O][Ring2][Ring2][O]
InChI: InChI=1S/C40H46O9/c1-11-36(5,6)28-32-25(21-17-19(3)13-14-23(21)37(7,8)47-32)29(41)26-30(42)27-31(46-12-2)22-18-24-38(9,10)49-39(34(22)43,16-15-20(4)35(44)45)40(24,27)48-33(26)28/h11,13-15,17,22,24,27,31,41H,1,12,16,18H2,2-10H3,(H,44,45)/b20-15+/t22-,24-,27?,31?,39-,40-/m1/s1
Topological polar surface area: 129.0
XLogP: 6.6
The molecule is a hexenal that is (3E)-hex-3-enal substituted by methyl groups at positions 2, 3 and 6. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
IUPAC name: (E)-2,3,4-trimethylhex-3-enal
SMILES: CC/C(C)=C(\C)C(C)C=O
SELFIES: [C][C][/C][Branch1][C][C][=C][Branch1][C][\C][C][Branch1][C][C][C][=O]
InChI: InChI=1S/C9H16O/c1-5-7(2)9(4)8(3)6-10/h6,8H,5H2,1-4H3/b9-7+
Topological polar surface area: 17.1
XLogP: 3.0