introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of pivalic acid. It is a conjugate base of a pivalic acid.
IUPAC name: 2,2-dimethylpropanoate
SMILES: CC(C)(C)C(=O)[O-]
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)/p-1
Topological polar surface area: 40.1
XLogP: 1.8
The molecule is an organic sodium salt that is the monosodium salt of globostellatic acid D. Isolated from the marine sponge Stelletta globostellata, it exhibits cytotoxicity against P-388 murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It contains a globostellatate D(1-).
IUPAC name: sodium;(3Z,3aS,5aR,6R,7R,9aR,9bS)-7-hydroxy-3-[(3E,5E,7E)-10-hydroxy-9-methoxy-6,10-dimethylundeca-3,5,7-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate
SMILES: COC(/C=C/C(C)=C/C=C/C(C)=C1\C(=O)C[C@H]2[C@@]3(C)CC[C@@H](O)[C@](C)(C(=O)[O-])[C@@H]3CC[C@]12C)C(C)(C)O.[Na+]
SELFIES: [C][O][C][Branch2][Branch1][=Branch1][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][C][C@H1][C@@][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring2][Ring1][S][C][C][Branch1][C][C][Branch1][C][C][O].[Na+1]
InChI: InChI=1S/C31H46O6.Na/c1-19(12-13-25(37-8)28(3,4)36)10-9-11-20(2)26-21(32)18-23-29(5)17-15-24(33)31(7,27(34)35)22(29)14-16-30(23,26)6;/h9-13,22-25,33,36H,14-18H2,1-8H3,(H,34,35);/q;+1/p-1/b11-9+,13-12+,19-10+,26-20+;/t22-,23+,24-,25?,29+,30+,31-;/m1./s1
Topological polar surface area: 107.0
The molecule is a chromone substituted with a phenyl group at position 8 and a morpholine group at position 2. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an autophagy inhibitor. It is a member of chromones, a member of morpholines and an organochlorine compound.
IUPAC name: 2-morpholin-4-yl-8-phenylchromen-4-one
SMILES: O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
SELFIES: [O][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][N]
InChI: InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2
Topological polar surface area: 38.8
XLogP: 3.1
The molecule is a phosphatidylcholine O-36:3 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (8Z,11Z,14Z)-eicosatrienoyl respectively. It is a phosphatidylcholine O-36:3 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-icosa-8,11,14-trienoic acid.
IUPAC name: [(2R)-3-hexadecoxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [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][Ring1][C][O][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-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,43H,6-13,15,17-19,21,23,26-42H2,1-5H3/b16-14-,22-20-,25-24-/t43-/m1/s1
Topological polar surface area: 94.1
XLogP: 13.7
The molecule is a methoxybenzoic acid and a monohydroxybenzoic acid. It has a role as a mouse metabolite. It derives from a benzoic acid. It is a conjugate acid of a 3-hexaprenyl-4-hydroxy-5-methoxybenzoate.
IUPAC name: 3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-4-hydroxy-5-methoxybenzoic acid
SMILES: COc1cc(C(=O)O)cc(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1O
SELFIES: [C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch2][Ring2][O][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C][=C][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/b29-16+,30-18+,31-20+,32-22+,33-24+
Topological polar surface area: 66.8
XLogP: 12.3
The molecule is an N-sulfonylcarboxamide resulting from the formal condensation of the carboxy group of o-naphthalen-2-ylcinnamic acid with the sulfonamide group of 5-bromo-2-methoxybenzenesulfonamide. It is a selective antagonist for the prostanoid receptor EP3, a prostaglandin receptor for prostaglandin E2 (PGE2). It has a role as a prostaglandin receptor antagonist. It is a N-sulfonylcarboxamide, a member of bromobenzenes and an aromatic ether.
IUPAC name: (E)-N-(5-bromo-2-methoxyphenyl)sulfonyl-3-[2-(naphthalen-2-ylmethyl)phenyl]prop-2-enamide
SMILES: COc1ccc(Br)cc1S(=O)(=O)N=C(O)/C=C/c1ccccc1Cc1ccc2ccccc2c1
SELFIES: [C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C27H22BrNO4S/c1-33-25-14-13-24(28)18-26(25)34(31,32)29-27(30)15-12-21-7-3-5-9-23(21)17-19-10-11-20-6-2-4-8-22(20)16-19/h2-16,18H,17H2,1H3,(H,29,30)/b15-12+
Topological polar surface area: 80.8
XLogP: 6.6
The molecule is a nucleoside 3',5'-cyclic phosphorothioate having 7-deazaadenine as the nucleobase (the Rp-stereoisomer). It is a nucleoside 3',5'-cyclic phosphorothioate and a N-glycosylpyrrolopyrimidine. It derives from a tubercidin.
IUPAC name: (4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
SMILES: Nc1ncnc2c1ccn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]2[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C@@H1][O][C@@H1][C][O][P][Branch1][C][O][=Branch1][C][=S][O][C@H1][Ring1][Branch2][C@H1][Ring1][O][O]
InChI: InChI=1S/C11H13N4O5PS/c12-9-5-1-2-15(10(5)14-4-13-9)11-7(16)8-6(19-11)3-18-21(17,22)20-8/h1-2,4,6-8,11,16H,3H2,(H,17,22)(H2,12,13,14)/t6-,7-,8-,11-,21?/m1/s1
Topological polar surface area: 157.0
XLogP: -0.3
The molecule is a carboxylic ester obtained by formal condensation between the carboxy group of (1R,3R)-2,2-dimethyl-3-[(1Z)-prop-1-en-1-yl]cyclopropane-1-carboxylic acid with the benzylic hydroxy group of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methanol. It has a role as a pyrethroid ester insecticide and an agrochemical. It is a carboxylic ester, a member of cyclopropanes, an organofluorine insecticide, an ether and a tetrafluorobenzene.
IUPAC name: [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate
SMILES: C/C=C\[C@@H]1[C@@H](C(=O)OCc2c(F)c(F)c(COC)c(F)c2F)C1(C)C
SELFIES: [C][/C][=C][\C@@H1][C@@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][O][C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][Ring2][C][O][C][C][Branch1][C][F][=C][Ring1][N][F][C][Ring2][Ring1][Ring2][Branch1][C][C][C]
InChI: InChI=1S/C18H20F4O3/c1-5-6-11-12(18(11,2)3)17(23)25-8-10-15(21)13(19)9(7-24-4)14(20)16(10)22/h5-6,11-12H,7-8H2,1-4H3/b6-5-/t11-,12+/m1/s1
Topological polar surface area: 35.5
XLogP: 3.7
The molecule is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dienoyl-CoA; major species at pH 7.3. It is a conjugate base of a 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(2S)-2-[(8S,9R,10S,13S,14S,17R)-9-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: C[C@H](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-])[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@]12C
SELFIES: [C][C@H1][Branch2][#Branch1][#Branch1][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][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][O][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C43H64N7O19P3S/c1-23(26-8-9-27-28-7-6-24-18-25(51)10-12-42(24,5)43(28,57)14-13-41(26,27)4)39(56)73-17-16-45-30(52)11-15-46-37(55)34(54)40(2,3)20-66-72(63,64)69-71(61,62)65-19-29-33(68-70(58,59)60)32(53)38(67-29)50-22-49-31-35(44)47-21-48-36(31)50/h10,12,18,21-23,26-29,32-34,38,53-54,57H,6-9,11,13-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-4/t23-,26+,27-,28-,29+,32+,33+,34-,38+,41+,42-,43+/m0/s1
Topological polar surface area: 438.0
XLogP: -2.3
The molecule is an alkane that is hexane carrying a methyl group at positions 2 and 4. It has a role as a human metabolite. It is an alkane and a volatile organic compound. It derives from a hydride of a hexane.
IUPAC name: 2,4-dimethylhexane
SMILES: CCC(C)CC(C)C
SELFIES: [C][C][C][Branch1][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C8H18/c1-5-8(4)6-7(2)3/h7-8H,5-6H2,1-4H3
Topological polar surface area: 0.0
XLogP: 4.0
The molecule is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 4 and 6 have each been converted into the corresponding alpha-D-glucopyranosyl derivative. It derives from an isomaltose and a maltose.
IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R)-4,5,6-trihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][Ring2][Branch2][O][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][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][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(21)9(23)13(27)17(32-4)30-3-6-15(11(25)12(26)16(29)31-6)34-18-14(28)10(24)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16?,17+,18-/m1/s1
Topological polar surface area: 269.0
XLogP: -6.3
The molecule is a furoic acid carrying the carboxy group at position 3. It has a role as a human metabolite. It is a conjugate acid of a 3-furoate.
IUPAC name: furan-3-carboxylic acid
SMILES: O=C(O)c1ccoc1
SELFIES: [O][=C][Branch1][C][O][C][C][=C][O][C][=Ring1][Branch1]
InChI: InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
Topological polar surface area: 50.4
XLogP: 1.0
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 (17Z,20Z,23Z,26Z)-dotriacontatetraenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (17Z,20Z,23Z,26Z)-dotriacontatetraenoic acid. It is a conjugate acid of a (17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-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] (17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenethioate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCC(=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][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/C53H90N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h8-9,11-12,14-15,17-18,40-42,46-48,52,63-64H,4-7,10,13,16,19-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/b9-8-,12-11-,15-14-,18-17-/t42-,46-,47-,48+,52-/m1/s1
Topological polar surface area: 389.0
XLogP: 7.4
The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,15Z)-3-hydroxytetracosenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,15Z)-3-hydroxytetracosenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(Z,3R)-3-hydroxytetracos-15-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCCCCC[C@@H](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@@H1][Branch1][C][O][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/C45H80N7O18P3S/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/h11-12,31-34,38-40,44,53,56-57H,4-10,13-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/b12-11-/t33-,34-,38-,39-,40+,44-/m1/s1
Topological polar surface area: 421.0
XLogP: 3.4
The molecule is a monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position. It has a role as an expectorant, a disinfectant, a plant metabolite and an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor. It derives from a catechol.
IUPAC name: 2-methoxyphenol
SMILES: COc1ccccc1O
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3
Topological polar surface area: 29.5
XLogP: 1.3
The molecule is a methanesulfonate salt obtained by reaction of dabigatran etexilate with one equivalent of dabigatran etexilate. A prodrug for dabigatran, a thrombin inhibitor and anticoagulant which is used for the prevention of stroke and systemic embolism. It has a role as an EC 3.4.21.5 (thrombin) inhibitor, an anticoagulant and a prodrug. It contains a dabigatran etexilate(1+).
IUPAC name: ethyl 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;methanesulfonic acid
SMILES: CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.CS(=O)(=O)O
SELFIES: [C][C][C][C][C][C][O][C][=Branch1][C][=O][N][=C][Branch1][C][N][C][=C][C][=C][Branch2][Ring2][=C][N][C][C][=N][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=Branch1][N][Ring2][Ring1][=Branch2][C][C][=C][Ring2][Ring2][C].[C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C34H41N7O5.CH4O3S/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29;1-5(2,3)4/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44);1H3,(H,2,3,4)
Topological polar surface area: 217.0
The molecule is an organic cyclic compound that consists of cyclopentadiene bearing a methylene substituent. The parent of the class of fulvenes.
IUPAC name: fulvene
SMILES: C=C1C=CC=C1
SELFIES: [C][=C][C][=C][C][=C][Ring1][Branch1]
InChI: InChI=1S/C6H6/c1-6-4-2-3-5-6/h2-5H,1H2
Topological polar surface area: 0.0
XLogP: 2.0
The molecule is the conjugate base of methoxymycolic acid type-1 (VI). A class of mycolic acids characterized by the presence of a proximal cis-cyclopropyl group and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain.
IUPAC name: (2R,3R)-2-ethyl-3-hydroxy-4-[2-[(2S,3S)-2-methoxy-3-methylpentyl]cyclopropyl]butanoate
SMILES: CC[C@H](C)[C@H](CC1CC1C[C@@H](O)[C@@H](CC)C(=O)[O-])OC
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][=Branch1][C][C][C][C][Ring1][Ring1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1][O][C]
InChI: InChI=1S/C16H30O4/c1-5-10(3)15(20-4)9-12-7-11(12)8-14(17)13(6-2)16(18)19/h10-15,17H,5-9H2,1-4H3,(H,18,19)/p-1/t10-,11?,12?,13+,14+,15-/m0/s1
Topological polar surface area: 69.6
XLogP: 3.8
The molecule is a trimeric cyclodepsipeptide composed from alternating methylphenylalanyl and hydroxyvaleryl residues. It has a role as a mycotoxin, an antibiotic insecticide, an apoptosis inhibitor, a fungal metabolite, an ionophore, an antifungal agent, a P450 inhibitor and an antineoplastic agent.
IUPAC name: (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILES: CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O
SELFIES: [C][C][Branch1][C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Branch1][Branch1][=O]
InChI: InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1
Topological polar surface area: 140.0
XLogP: 8.4
The molecule is a disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 6 has been converted into the corresponding alpha-L-arabinopyranoside. It derives from a beta-D-glucose and an alpha-L-arabinopyranose.
IUPAC name: (2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
SMILES: O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O
SELFIES: [O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][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][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4+,5-,6+,7-,8+,9+,10+,11-/m0/s1
Topological polar surface area: 169.0
XLogP: -4.7
The molecule is a fatty amide, a member of catechols and a secondary carboxamide. It derives from a dopamine and an arachidonic acid.
IUPAC name: (5Z,8Z,11Z,14Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]icosa-5,8,11,14-tetraenamide
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=NCCc1ccc(O)c(O)c1
SELFIES: [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][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C28H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,15-16,20-21,24,30-31H,2-5,8,11,14,17-19,22-23H2,1H3,(H,29,32)/b7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 69.6
XLogP: 7.3
The molecule is a dihydroagarofuran sesquiterpenoid with formula C36H45NO17 that is isolated from the root bark of Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid, a bridged compound and a sesquiterpene alkaloid.
IUPAC name: [(1S,3R,15S,18S,19R,20R,21S,22S,23R,24R,25R,26S)-20,22,23,25-tetraacetyloxy-19,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate
SMILES: CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][C][O][C@@][Ring1][=Branch2][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][#C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch2][O][C][Branch1][C][C][=O][C@][Ring2][Ring1][=C][Branch1][C][C][O]
InChI: InChI=1S/C36H45NO17/c1-16-11-12-23-22(10-9-13-37-23)32(45)48-14-33(7)24-26(49-18(3)39)30(52-21(6)42)35(15-47-17(2)38)29(51-20(5)41)25(43)28(53-31(16)44)34(8,46)36(35,54-33)27(24)50-19(4)40/h9-10,13,16,24-30,43,46H,11-12,14-15H2,1-8H3/t16-,24+,25-,26+,27+,28-,29-,30+,33-,34-,35-,36-/m0/s1
Topological polar surface area: 247.0
XLogP: -0.1
The molecule is an organic cation obtained by protonation of the imidazole group of (S)-eberconazole. It is a conjugate acid of a (S)-eberconazole. It is an enantiomer of a (R)-eberconazole(1+).
IUPAC name: 1-[(2S)-4,6-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]imidazole;hydron
SMILES: Clc1cc(Cl)c2c(c1)CCc1ccccc1[C@@H]2n1cc[nH+]c1
SELFIES: [Cl][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][N][N][C][=C][NH1+1][=C][Ring1][Branch1]
InChI: InChI=1S/C18H14Cl2N2/c19-14-9-13-6-5-12-3-1-2-4-15(12)18(17(13)16(20)10-14)22-8-7-21-11-22/h1-4,7-11,18H,5-6H2/p+1/t18-/m0/s1
Topological polar surface area: 17.8
The molecule is an orthotellurate ion. It is a conjugate base of an orthotellurate(3-). It is a conjugate acid of an orthotellurate(5-).
SMILES: [O-][Te]([O-])([O-])([O-])(O)O
SELFIES: [O-1][Te][Branch1][C][O-1][Branch1][C][O-1][Branch1][C][O-1][Branch1][C][O][O]
InChI: InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-4
Topological polar surface area: 133.0