introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a cyclic pentapyrrole where the five pyrrole units are joined at their 2- and 5-positions via four methine linkages and one direct 2-5'-linkage.
IUPAC name: 25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaene
SMILES: C1=Cc2nc1cc1ccc(cc3ccc(cc4ccc(cc5nc2C=C5)[nH]4)[nH]3)[nH]1
SELFIES: [C][=C][C][=N][C][Ring1][Branch1][=C][C][=C][C][=C][Branch2][Ring1][P][C][=C][C][=C][C][=Branch2][Ring1][=Branch1][=C][C][=C][C][=C][Branch1][N][C][=C][N][=C][Ring2][Ring1][=Branch1][C][=C][Ring1][Branch1][NH1][Ring1][O][NH1][Ring1][P][NH1][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C24H17N5/c1-2-16-12-18-4-6-20(27-18)14-22-8-10-24(29-22)23-9-7-21(28-23)13-19-5-3-17(26-19)11-15(1)25-16/h1-14,25-27H
Topological polar surface area: 73.2
XLogP: 4.8
The molecule is an oxo dicarboxylic acid that is adipic acid which is substituted by a chloro group at position 2 and by an oxo group at position 3. It has a role as a bacterial metabolite. It is an organochlorine compound and an oxo dicarboxylic acid. It derives from an adipic acid. It is a conjugate acid of a 2-chloro-3-oxoadipate.
IUPAC name: 2-chloro-3-oxohexanedioic acid
SMILES: O=C(O)CCC(=O)C(Cl)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][C][Branch1][C][Cl][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H7ClO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2H2,(H,9,10)(H,11,12)
Topological polar surface area: 91.7
XLogP: -0.2
The molecule is an alklaoid isolated from Glechoma hederaceae. It has a role as a metabolite. It is an alkaloid, a monocarboxylic acid and a tertiary alcohol.
IUPAC name: (2Z)-2-[(1S,2S,5R,6S,8R)-5-amino-8-hydroxy-2,6,11-trimethyl-11-azatricyclo[6.2.1.02,6]undecan-9-ylidene]propanoic acid
SMILES: C/C(C(=O)O)=C1\C[C@@H]2N(C)[C@@]1(O)C[C@]1(C)[C@H](N)CC[C@]21C
SELFIES: [C][/C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][\C][C@@H1][N][Branch1][C][C][C@@][Ring1][=Branch1][Branch1][C][O][C][C@][Branch1][C][C][C@H1][Branch1][C][N][C][C][C@][Ring1][=N][Ring1][#Branch1][C]
InChI: InChI=1S/C16H26N2O3/c1-9(13(19)20)10-7-12-14(2)6-5-11(17)15(14,3)8-16(10,21)18(12)4/h11-12,21H,5-8,17H2,1-4H3,(H,19,20)/b10-9-/t11-,12+,14-,15-,16-/m1/s1
Topological polar surface area: 86.8
XLogP: -1.8
The molecule is an acyl-CoA oxoanion that is the pentaanion of (S)-3-hydroxytetradecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (3S)-hydroxytetradecanedioyl-CoA.
IUPAC name: (12S)-14-[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]-12-hydroxy-14-oxotetradecanoate
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)C[C@@H](O)CCCCCCCCCCC(=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@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C35H60N7O20P3S/c1-35(2,30(49)33(50)38-14-13-24(44)37-15-16-66-26(47)17-22(43)11-9-7-5-3-4-6-8-10-12-25(45)46)19-59-65(56,57)62-64(54,55)58-18-23-29(61-63(51,52)53)28(48)34(60-23)42-21-41-27-31(36)39-20-40-32(27)42/h20-23,28-30,34,43,48-49H,3-19H2,1-2H3,(H,37,44)(H,38,50)(H,45,46)(H,54,55)(H,56,57)(H2,36,39,40)(H2,51,52,53)/p-5/t22-,23+,28+,29+,30-,34+/m0/s1
Topological polar surface area: 461.0
XLogP: -2.2
The molecule is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of undecanoic acid. It derives from an undecanoic acid. It is a conjugate base of an undecanoyl-CoA(4-).
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] undecanethioate
SMILES: CCCCCCCCCCC(=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][=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/C32H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h19-21,25-27,31,42-43H,4-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t21-,25-,26-,27+,31-/m1/s1
Topological polar surface area: 389.0
XLogP: -1.0
The molecule is a carbohydrate acid derivative anion resulting from the removal of a proton from the carboxy group of catechol beta-D-glucuronide. It has a role as a mouse metabolite. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a catechol beta-D-glucuronide.
IUPAC name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxane-2-carboxylate
SMILES: O=C(O)[C@H]1O[C@@H](Oc2ccccc2[O-])[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@@H1][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O-1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][S][O]
InChI: InChI=1S/C12H14O8/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)/p-1/t7-,8-,9+,10-,12+/m0/s1
Topological polar surface area: 140.0
XLogP: 0.3
The molecule is an organic phosphoramidate anion obtained by removal of the proton from the phosphoramidate OH group of N(epsilon)-(5'-guanylyl)-N(alpha)-acetyl-L-lysine methyl ester; major species at pH 7.3. It derives from a guanosine 5'-monophosphate. It is a conjugate base of a N(epsilon)-GMP-N(alpha)-acetyl-L-lysine methyl ester.
IUPAC name: [[(5S)-5-acetamido-6-methoxy-6-oxohexyl]amino]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate
SMILES: COC(=O)[C@H](CCCCNP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)nc(=N)[nH]c32)[C@H](O)[C@@H]1O)N=C(C)[O-]
SELFIES: [C][O][C][=Branch1][C][=O][C@H1][Branch2][Ring2][S][C][C][C][C][N][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O][N][=C][Branch1][C][C][O-1]
InChI: InChI=1S/C19H30N7O10P/c1-9(27)23-10(18(31)34-2)5-3-4-6-22-37(32,33)35-7-11-13(28)14(29)17(36-11)26-8-21-12-15(26)24-19(20)25-16(12)30/h8,10-11,13-14,17,28-29H,3-7H2,1-2H3,(H,23,27)(H2,22,32,33)(H3,20,24,25,30)/p-1/t10-,11+,13+,14+,17+/m0/s1
Topological polar surface area: 252.0
XLogP: -3.0
The molecule is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite and an antineoplastic agent. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
IUPAC name: (1S,3Z,5S,6R,7E,9S,11E,13S,16S,17R,18S)-5,6-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,20-dione
SMILES: CC1=C[C@@H]2/C=C/C[C@H](C)/C=C(\C)[C@@H](O)[C@@H](O)/C=C\C(=O)[C@]23C(O)=N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C
SELFIES: [C][C][=C][C@@H1][/C][=C][/C][C@H1][Branch1][C][C][/C][=C][Branch1][C][\C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][C@][Ring2][Ring1][C][C][Branch1][C][O][=N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][Ring1][S][C@@H1][Ring2][Ring2][Ring2][C]
InChI: InChI=1S/C32H38N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-15,17-18,21,23,26-27,29-30,33,35,37H,8,16H2,1-4H3,(H,34,38)/b9-7+,13-12-,20-14+/t18-,21+,23-,26-,27-,29-,30+,32+/m0/s1
Topological polar surface area: 102.0
XLogP: 3.8
The molecule is the 5-isomer of fluorescein isothiocyanate. Acts as a fluorescent probe capable of being conjugated to tissue and proteins; used as a label in fluorescent antibody staining procedures as well as protein- and amino acid-binding techniques.
IUPAC name: 3',6'-dihydroxy-6-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one
SMILES: O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(N=C=S)cc21
SELFIES: [O][=C][O][C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring1][S][C][=C][C][=C][Branch1][Ring2][N][=C][=S][C][=C][Ring1][=Branch2][Ring2][Ring1][O]
InChI: InChI=1S/C21H11NO5S/c23-12-2-5-16-18(8-12)26-19-9-13(24)3-6-17(19)21(16)15-4-1-11(22-10-28)7-14(15)20(25)27-21/h1-9,23-24H
Topological polar surface area: 120.0
XLogP: 4.8
The molecule is a nitrile that is pyridine substituted by a cyano group at position 3. It is a nitrile and a member of pyridines. It derives from a pyridine.
IUPAC name: pyridine-3-carbonitrile
SMILES: N#Cc1cccnc1
SELFIES: [N][#C][C][=C][C][=C][N][=C][Ring1][=Branch1]
InChI: InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H
Topological polar surface area: 36.7
XLogP: 0.2
The molecule is an organic disulfide where the organic group specified is allyl. It has been isolated from garlic and other species of the genus Allium. It has a role as an antineoplastic agent, an antifungal agent and a plant metabolite.
IUPAC name: 3-(prop-2-enyldisulfanyl)prop-1-ene
SMILES: C=CCSSCC=C
SELFIES: [C][=C][C][S][S][C][C][=C]
InChI: InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2
Topological polar surface area: 50.6
XLogP: 2.2
The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of (8R)-hydroxy-(11R,12R)-epoxyicosa-(5Z,9E,14Z)-trienoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of an (8R)-hydroxy-(11R,12R)-epoxyicosa-(5Z,9E,14Z)-trienoic acid.
IUPAC name: (5Z,8R,9E)-8-hydroxy-10-[(2R,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoate
SMILES: CCCCC/C=C\C[C@H]1O[C@@H]1/C=C/[C@H](O)C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][C@H1][O][C@@H1][Ring1][Ring1][/C][=C][/C@H1][Branch1][C][O][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/p-1/b9-7-,10-6-,16-15+/t17-,18-,19-/m1/s1
Topological polar surface area: 72.9
XLogP: 4.7
The molecule is a ginsenoside found in Panax ginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside and alpha-L-arabinopyranosyl-(1->6)-beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite, an antiviral agent and a hypoglycemic agent. It is a 12beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside and a tetracyclic triterpenoid. It derives from a hydride of a dammarane.
IUPAC name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@][Branch1][C][C][Branch2][Ring2][=Branch1][O][C@@H1][O][C@H1][Branch2][Ring1][C][C][O][C@@H1][O][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][Ring1][O][C@H1][C][C][C@][Branch1][C][C][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch2][Ring2][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][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][C][C][Branch1][C][C][C@@H1][Ring2][Ring1][S][C][C][C@][Ring2][Ring2][Ring2][Ring2][Ring2][#Branch2][C]
InChI: InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50-,51+,52+,53-/m0/s1
Topological polar surface area: 357.0
XLogP: 0.3
The molecule is a triterpenoid saponin isolated from Scilla scilloides and has been shown to exhibit anti-tumour activity. It has a role as an antineoplastic agent and a plant metabolite. It is a triterpenoid saponin, a pentasaccharide derivative, an oxaspiro compound, a ketone, a primary alcohol and a pentacyclic triterpenoid.
IUPAC name: 1-[(2'S,3S,4S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one
SMILES: CCC(=O)[C@@H]1C[C@@H](C)[C@]2(CC[C@@]3(C)C4=C(CC[C@@]32C)[C@@]2(C)CC[C@H](O[C@@H]3O[C@H](CO[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]3O)[C@](C)(CO)[C@@H]2CC4)O1
SELFIES: [C][C][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch1][C][C][C@][Branch2][#Branch2][=N][C][C][C@@][Branch1][C][C][C][=C][Branch1][=Branch2][C][C][C@@][Ring1][#Branch1][Ring1][#Branch2][C][C@@][Branch1][C][C][C][C][C@H1][Branch2][#Branch1][S][O][C@@H1][O][C@H1][Branch2][=Branch1][N][C][O][C@@H1][O][C][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][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][Branch1][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][Branch1][Ring1][O][C@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring2][Branch1][#C][C][C][Ring2][=Branch1][#Branch1][O][Ring2][=Branch1][P]
InChI: InChI=1S/C58H94O27/c1-8-27(62)29-17-23(2)58(85-29)16-15-56(6)26-9-10-33-54(4,25(26)11-14-57(56,58)7)13-12-34(55(33,5)22-61)81-50-44(73)42(71)38(67)32(80-50)21-76-52-47(36(65)28(63)20-75-52)83-53-48(84-49-43(72)40(69)35(64)24(3)77-49)46(39(68)31(19-60)79-53)82-51-45(74)41(70)37(66)30(18-59)78-51/h23-24,28-53,59-61,63-74H,8-22H2,1-7H3/t23-,24+,28+,29+,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41+,42+,43-,44-,45-,46+,47-,48-,49+,50+,51+,52+,53+,54-,55-,56+,57+,58+/m1/s1
Topological polar surface area: 422.0
XLogP: -3.5
The molecule is a homodetic cyclic peptide resulting from the formal condensation of the carboxy group of N(2)-(3-phenylpropanoyl)-L-ornithyl-L-prolyl-3-cyclohexyl-D-alanyl-L-tryptophyl-L-arginine with the 5-amino group of the N(2)-acylornithyl residue. It has a role as an antagonist, an anti-inflammatory agent and a C5a receptor antagonist. It is an azamacrocycle and a homodetic cyclic peptide.
IUPAC name: N-[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide
SMILES: N=C(N)NCCC[C@@H]1N=C(O)[C@H](Cc2c[nH]c3ccccc23)N=C(O)[C@@H](CC2CCCCC2)N=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C(O)CCc2ccccc2)CCCN=C1O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@@H1][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][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][S][N][=C][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][=C][Ring2][Branch1][Branch1][O]
InChI: InChI=1S/C45H62N10O6/c46-45(47)49-24-9-18-34-40(57)48-23-10-19-35(51-39(56)22-21-29-12-3-1-4-13-29)44(61)55-25-11-20-38(55)43(60)54-36(26-30-14-5-2-6-15-30)41(58)53-37(42(59)52-34)27-31-28-50-33-17-8-7-16-32(31)33/h1,3-4,7-8,12-13,16-17,28,30,34-38,50H,2,5-6,9-11,14-15,18-27H2,(H,48,57)(H,51,56)(H,52,59)(H,53,58)(H,54,60)(H4,46,47,49)/t34-,35-,36+,37-,38-/m0/s1
Topological polar surface area: 246.0
XLogP: 3.8
The molecule is an amino disaccharide consisting of 2-acetamido-beta-D-glucopyranose and D-mannopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide, a member of acetamides, a glycosylmannose derivative and a glucosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][Branch1][O][C][C@H1][O][C][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H25NO11/c1-4(17)15-7-10(20)8(18)5(2-16)26-14(7)24-3-6-9(19)11(21)12(22)13(23)25-6/h5-14,16,18-23H,2-3H2,1H3,(H,15,17)/t5-,6-,7-,8-,9-,10-,11+,12+,13?,14-/m1/s1
Topological polar surface area: 198.0
XLogP: -4.7
The molecule is an alkane that is heptane in which a hydrogen has been replaced by a methyl group at positions 2 and 4. It has a role as a fungal metabolite. It is an alkane and a volatile organic compound.
IUPAC name: 2,4-dimethylheptane
SMILES: CCCC(C)CC(C)C
SELFIES: [C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C9H20/c1-5-6-9(4)7-8(2)3/h8-9H,5-7H2,1-4H3
Topological polar surface area: 0.0
XLogP: 4.5
The molecule is a long-chain polyunsaturated fatty acid anion that is the conjugate base of (13Z,16Z,19Z)-docosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a docosatrienoate. It is a conjugate base of a (13Z,16Z,19Z)-docosatrienoic acid.
IUPAC name: (13Z,16Z,19Z)-docosa-13,16,19-trienoate
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=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][O-1]
InChI: InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10H,2,5,8,11-21H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-
Topological polar surface area: 40.1
XLogP: 8.7
The molecule is a tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by a oxo groups at positions 3 and 16, an acetoxy group at position 7 and a 2-oxo-2,5-dihydrofuran-3-yl group at position 17. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a limonoid, a tetracyclic triterpenoid and a butenolide.
IUPAC name: [(5R,7R,8R,9R,10R,13R,17R)-4,4,8,10,13-pentamethyl-3,16-dioxo-17-(5-oxo-2H-furan-4-yl)-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate
SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC(=O)[C@H]3C3=CCOC3=O)[C@@]21C
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C][=Branch1][P][=C][C][=Branch1][C][=O][C@H1][Ring1][#Branch1][C][=C][C][O][C][Ring1][Branch1][=O][C@@][Ring1][P][Ring2][Ring1][=N][C]
InChI: InChI=1S/C28H34O6/c1-15(29)34-22-14-19-25(2,3)21(31)8-11-26(19,4)18-7-10-27(5)20(28(18,22)6)13-17(30)23(27)16-9-12-33-24(16)32/h8-9,11,13,18-19,22-23H,7,10,12,14H2,1-6H3/t18-,19+,22-,23-,26-,27+,28-/m1/s1
Topological polar surface area: 86.7
XLogP: 4.1
The molecule is a polyprenol triphosphate where the polyprenol component is farnesol. It is a conjugate acid of a farnesyl triphosphate(3-).
IUPAC name: [hydroxy(phosphonooxy)phosphoryl] [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)OP(=O)(O)O
SELFIES: [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][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C15H29O10P3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-23-27(19,20)25-28(21,22)24-26(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H,21,22)(H2,16,17,18)/b14-9+,15-11+
Topological polar surface area: 160.0
XLogP: 1.5
The molecule is a 1-alkyl-2-acyl-sn-glycero-3-phosphserine in which the alkyl and acyl groups are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a 1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine(1-).
IUPAC name: (2S)-2-amino-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=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][O][C@H1][Branch2][Ring1][Branch1][C][O][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C46H78NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(48)56-43(41-54-57(51,52)55-42-44(47)46(49)50)40-53-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,37,39,43-44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38,40-42,47H2,1-2H3,(H,49,50)(H,51,52)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-,39-37-/t43-,44+/m1/s1
Topological polar surface area: 155.0
XLogP: 10.6
The molecule is an organic cation resulting from the protonation of the tertiary amino group of (S)-nefopam. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-nefopam. It is an enantiomer of a (R)-nefopam(1+).
IUPAC name: (1R)-5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocin-5-ium
SMILES: C[NH+]1CCO[C@H](c2ccccc2)c2ccccc2C1
SELFIES: [C][NH1+1][C][C][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C]
InChI: InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3/p+1/t17-/m1/s1
Topological polar surface area: 13.7
XLogP: 2.9