 | | VI1 | | Name: | (1R,2R)-2-{[3-(methoxycarbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid | | Formula: | C20 H27 N O5 S | | SMILES: | O=C(O)C1CCCCC1C(=O)Nc1sc2CCCCCCc2c1C(=O)OC | | InChi: | InChI=1S/C20H27NO5S/c1-26-20(25)16-14-10-4-2-3-5-11-15(14)27-18(16)21-17(22)12-8-6-7-9-13(12)19(23)24/h12-13H,2-11H2,1H3,(H,21,22)(H,23,24)/t12-,13-/m1/s1 | | Definition date: | 2023-09-12 | | Last modified: | 2024-04-19 | | Release date: | 2024-04-24 | | Identifier: | (1R,2R)-2-{[3-(methoxycarbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid |
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 | | U2B | | Name: | (1P,1'R)-1-(isoquinolin-4-yl)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione | | Formula: | C20 H15 N3 O2 | | SMILES: | O=C1N(C(=O)NC21CCc1ccccc12)c1cncc2ccccc21 | | InChi: | InChI=1S/C20H15N3O2/c24-18-20(10-9-13-5-2-4-8-16(13)20)22-19(25)23(18)17-12-21-11-14-6-1-3-7-15(14)17/h1-8,11-12H,9-10H2,(H,22,25)/t20-/m1/s1 | | Definition date: | 2022-08-02 | | Last modified: | 2023-06-23 | | Release date: | 2023-06-28 | | Identifier: | (1P,1'R)-1-(isoquinolin-4-yl)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione |
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 | | I7Y | | Name: | (2R)-2-(methoxymethyl)-4-{[(25R)-spirost-5-en-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside | | Formula: | C45 H74 O15 | | SMILES: | OC1C(O)C(O)C(CO)OC1OC1C(O)C(O)C(OC1CO)OCC(COC)CCOC1CC2=CCC3C(CCC4(C)C5C(CC34)OC3(CCC(C)CO3)C5C)C2(C)CC1 | | InChi: | InChI=1S/C45H74O15/c1-23-8-14-45(56-20-23)24(2)34-31(60-45)17-30-28-7-6-26-16-27(9-12-43(26,3)29(28)10-13-44(30,34)4)54-15-11-25(21-53-5)22-55-41-39(52)37(50)40(33(19-47)58-41)59-42-38(51)36(49)35(48)32(18-46)57-42/h6,23-25,27-42,46-52H,7-22H2,1-5H3/t23-,24+,25-,27+,28-,29+,30+,31+,32-,33-,34+,35-,36+,37-,38-,39-,40-,41-,42-,43+,44+,45-/m1/s1 | | Definition date: | 2022-01-21 | | Last modified: | 2022-12-09 | | Release date: | 2022-12-14 | | Identifier: | (2R)-2-(methoxymethyl)-4-{[(25R)-spirost-5-en-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside |
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 | | W3Z | | Name: | ethyl (3S)-1-(methanesulfonyl)piperidine-3-carboxylate | | Formula: | C9 H17 N O4 S | | SMILES: | O=S(C)(=O)N1CCCC(C1)C(=O)OCC | | InChi: | InChI=1S/C9H17NO4S/c1-3-14-9(11)8-5-4-6-10(7-8)15(2,12)13/h8H,3-7H2,1-2H3/t8-/m0/s1 | | Definition date: | 2022-09-02 | | Last modified: | 2022-10-28 | | Release date: | 2022-11-02 | | Identifier: | ethyl (3S)-1-(methanesulfonyl)piperidine-3-carboxylate |
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 | | 4I6 | | Name: | perfluorononanoic acid | | Formula: | C9 H F17 O2 | | SMILES: | OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | | InChi: | InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28) | | Definition date: | 2021-07-27 | | Last modified: | 2022-07-22 | | Release date: | 2022-07-27 | | Identifier: | 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecakis(fluoranyl)nonanoic acid |
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 | | 4EI | | Name: | perfluoroheptanoic acid | | Formula: | C7 H F13 O2 | | SMILES: | OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | | InChi: | InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22) | | Definition date: | 2021-07-27 | | Last modified: | 2022-07-15 | | Release date: | 2022-07-20 | | Identifier: | 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecakis(fluoranyl)heptanoic acid |
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 | | 0BL | | Name: | (2~{S},3~{S})-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide | | Formula: | C22 H21 N3 O2 S | | SMILES: | C[CH]1[CH](Oc2ccccc12)C(=O)NCc3sc(cc3c4ccccc4)C(N)=N | | InChi: | InChI=1S/C22H21N3O2S/c1-13-15-9-5-6-10-17(15)27-20(13)22(26)25-12-19-16(11-18(28-19)21(23)24)14-7-3-2-4-8-14/h2-11,13,20H,12H2,1H3,(H3,23,24)(H,25,26)/t13-,20-/m0/s1 | | Definition date: | 2021-06-04 | | Last modified: | 2022-06-17 | | Release date: | 2022-06-22 | | Identifier: | (2~{S},3~{S})-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide |
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 | | BVI | | Name: | 8-cyclopropyl-N-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]quinazolin-2-amine | | Formula: | C20 H23 N5 O | | SMILES: | Cc1n(ncc1Nc1nc2c(cccc2cn1)C1CC1)C1CCOCC1 | | InChi: | InChI=1S/C20H23N5O/c1-13-18(12-22-25(13)16-7-9-26-10-8-16)23-20-21-11-15-3-2-4-17(14-5-6-14)19(15)24-20/h2-4,11-12,14,16H,5-10H2,1H3,(H,21,23,24) | | Definition date: | 2021-11-18 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | 8-cyclopropyl-N-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]quinazolin-2-amine |
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 | | VQP | | Name: | N-(3,3-dimethylbutyl)-N'-{2-fluoro-5-[(5-fluoro-3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-methylphenyl}urea | | Formula: | C23 H27 F2 N5 O2 | | SMILES: | c1(cc(c(cc1NC(NCCC(C)(C)C)=O)Nc3ccc2c(C(N(C)C=N2)=O)c3F)C)F | | InChi: | InChI=1S/C23H27F2N5O2/c1-13-10-14(24)18(29-22(32)26-9-8-23(2,3)4)11-17(13)28-16-7-6-15-19(20(16)25)21(31)30(5)12-27-15/h6-7,10-12,28H,8-9H2,1-5H3,(H2,26,29,32) | | Definition date: | 2020-09-08 | | Last modified: | 2021-05-21 | | Release date: | 2021-05-26 | | Identifier: | N-(3,3-dimethylbutyl)-N'-{2-fluoro-5-[(5-fluoro-3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-methylphenyl}urea |
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 | | YLV | | Name: | (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-((((perfluorophenyl)methoxy)carbonyl)amino)pentanamido)-3-((R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl)propane-1-sulfonic acid | | Formula: | C21 H24 F5 N3 O8 S | | SMILES: | O=C1NC=CC1CC(NC(=O)C(CC(C)C)NC(=O)OCc1c(F)c(F)c(F)c(F)c1F)C(O)S(=O)(=O)O | | InChi: | InChI=1S/C21H24F5N3O8S/c1-8(2)5-11(29-21(33)37-7-10-13(22)15(24)17(26)16(25)14(10)23)19(31)28-12(20(32)38(34,35)36)6-9-3-4-27-18(9)30/h3-4,8-9,11-12,20,32H,5-7H2,1-2H3,(H,27,30)(H,28,31)(H,29,33)(H,34,35,36)/t9-,11-,12-,20+/m0/s1 | | Definition date: | 2021-03-12 | | Last modified: | 2021-03-19 | | Release date: | 2021-03-24 | | Identifier: | (1R,2S)-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]-2-[(N-{[(pentafluorophenyl)methoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid |
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 | | YM1 | | Name: | (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-((((perfluorophenyl)methoxy)carbonyl)amino)pentanamido)-3-((R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl)propane-1-sulfonic acid | | Formula: | C21 H24 F5 N3 O8 S | | SMILES: | O=C1NC=CC1CC(NC(=O)C(CC(C)C)NC(=O)OCc1c(F)c(F)c(F)c(F)c1F)C(O)S(=O)(=O)O | | InChi: | InChI=1S/C21H24F5N3O8S/c1-8(2)5-11(29-21(33)37-7-10-13(22)15(24)17(26)16(25)14(10)23)19(31)28-12(20(32)38(34,35)36)6-9-3-4-27-18(9)30/h3-4,8-9,11-12,20,32H,5-7H2,1-2H3,(H,27,30)(H,28,31)(H,29,33)(H,34,35,36)/t9-,11-,12-,20-/m0/s1 | | Definition date: | 2021-03-12 | | Last modified: | 2021-03-19 | | Release date: | 2021-03-24 | | Identifier: | (1S,2S)-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]-2-[(N-{[(pentafluorophenyl)methoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid |
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 | | P8S | | Name: | heptadecafluoro-1-octanesulfonic acid | | Formula: | C8 H F17 O3 S | | SMILES: | FC(F)(C(F)(F)S(=O)(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | | InChi: | InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28) | | Synonyms: | perfluorooctane sulfonate | | Definition date: | 2012-03-27 | | Last modified: | 2021-03-01 | | Identifier: | 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid |
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 | | HYF | | Name: | 4-HYDROXY-5-ISOBUTYRYL-6-METHYL-1,3,7-TRIS-(3-METHYL-BUT-2-ENYL)-6-(4-METHYL-PENT-3-ENYL)-BICYCLO[3.3.1]NON-3-ENE-2,9-DIONE | | Formula: | C35 H52 O4 | | SMILES: | O=C1C2(C(O)=C(C(=O)C1(CC(CC=C(/C)C)C2(C)CCC=C(/C)C)CC=C(/C)C)CC=C(/C)C)C(=O)C(C)C | | InChi: | InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/t27-,33-,34-,35+/m1/s1 | | Synonyms: | HYPERFORIN | | Definition date: | 2002-06-25 | | Last modified: | 2021-03-01 | | Identifier: | (1R,5S,6R,7R)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione |
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 | | V0G | | Name: | N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)-4-{[4-(dimethylamino)butanoyl]amino}benzamide | | Formula: | C31 H30 Cl N7 O2 | | SMILES: | c1c(ccc(c1)NC(=O)CCCN(C)C)C(=O)Nc2cccc(c2)Nc3nc(c(Cl)cn3)c4c5c(nc4)cccc5 | | InChi: | InChI=1S/C31H30ClN7O2/c1-39(2)16-6-11-28(40)35-21-14-12-20(13-15-21)30(41)36-22-7-5-8-23(17-22)37-31-34-19-26(32)29(38-31)25-18-33-27-10-4-3-9-24(25)27/h3-5,7-10,12-15,17-19,33H,6,11,16H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38) | | Definition date: | 2020-06-10 | | Last modified: | 2020-09-04 | | Release date: | 2020-09-09 | | Identifier: | N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)-4-{[4-(dimethylamino)butanoyl]amino}benzamide |
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 | | ERF | | Name: | phosphonooxy-[(4-thiophen-3-yl-1,2,3-triazol-1-yl)methyl]borinic acid | | Formula: | C7 H9 B N3 O5 P S | | SMILES: | OB(Cn1cc(nn1)c2cscc2)O[P](O)(O)=O | | InChi: | InChI=1S/C7H9BN3O5PS/c12-8(16-17(13,14)15)5-11-3-7(9-10-11)6-1-2-18-4-6/h1-4,12H,5H2,(H2,13,14,15) | | Definition date: | 2019-08-16 | | Last modified: | 2020-06-19 | | Release date: | 2020-06-24 | | Identifier: | phosphonooxy-[(4-thiophen-3-yl-1,2,3-triazol-1-yl)methyl]borinic acid |
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 | | MGI | | Name: | methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate | | Formula: | C16 H16 O6 | | SMILES: | O=C(OC)c2c(cc(Oc1cc(cc(O)c1O)C)cc2O)C | | InChi: | InChI=1S/C16H16O6/c1-8-4-12(18)15(19)13(5-8)22-10-6-9(2)14(11(17)7-10)16(20)21-3/h4-7,17-19H,1-3H3 | | Synonyms: | methyl-gerfelin | | Definition date: | 2007-09-30 | | Last modified: | 2020-06-17 | | Identifier: | methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate |
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 | | 60C | | Name: | (C_{60}-I_{h})[5,6]fullerene | | Formula: | C60 | | SMILES: | c12c3C4=C5c1c6c7c8c2c9c%10c3C%11=C%12c%10c%13c%14c9c8c%15c%16c7C%17=C6C%18=C5c%19c%20C4=C%11c%21c%20c%22c%23c%19c%18c%24C%17=C%25C%16=C%26c%15c%14C%27=C%13C%28=C%12c%21c%29c%22c%30c%23c%24c%25c%31C%26=C%27c(c%28%29)c%30%31 | | InChi: | InChI=1S/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59 | | Synonyms: | buckminsterfullerene, buckyball | | Definition date: | 2015-11-18 | | Last modified: | 2020-06-17 | | Release date: | 2016-05-04 | | Identifier: | (C_{60}-I_{h})[5,6]fullerene |
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 | | 2HN | | Name: | (1R,2S,4S,5R)-2-(2,3,4,5,6-pentafluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid | | Formula: | C14 H11 F5 O6 | | SMILES: | O=C1C(C(O)(C(=O)O)CC(O)C1O)Cc2c(F)c(F)c(F)c(F)c2F | | InChi: | InChI=1S/C14H11F5O6/c15-6-3(7(16)9(18)10(19)8(6)17)1-4-11(21)12(22)5(20)2-14(4,25)13(23)24/h4-5,12,20,22,25H,1-2H2,(H,23,24)/t4-,5-,12+,14-/m1/s1 | | Synonyms: | (1R,2S,4S,5R)-2-(perfluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid | | Definition date: | 2012-08-14 | | Last modified: | 2020-06-17 | | Release date: | 2012-12-14 | | Identifier: | (1R,2S,4S,5R)-1,4,5-trihydroxy-3-oxo-2-(pentafluorobenzyl)cyclohexanecarboxylic acid |
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 | | GNA | | Name: | 2,4-DEOXY-4-GUANIDINO-5-N-ACETYL-NEURAMINIC ACID | | Formula: | C12 H22 N4 O7 | | SMILES: | O=C(O)C1OC(C(O)C(O)CO)C(NC(=O)C)C(NC(=[N@H])N)C1 | | InChi: | InChI=1S/C12H22N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h5-10,17,19-20H,2-3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,7+,8+,9+,10+/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2020-04-13 | | Identifier: | 5-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-D-erythro-L-manno-nononic acid |
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 | | 2DZ | | Name: | [5-methoxy-2-({[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl}carbamoyl)-1H-indol-1-yl]acetic acid | | Formula: | C19 H14 F3 N3 O8 S | | SMILES: | FC(F)(F)c1ccc(c([N+]([O-])=O)c1)S(=O)(=O)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O | | InChi: | InChI=1S/C19H14F3N3O8S/c1-33-12-3-4-13-10(6-12)7-15(24(13)9-17(26)27)18(28)23-34(31,32)16-5-2-11(19(20,21)22)8-14(16)25(29)30/h2-8H,9H2,1H3,(H,23,28)(H,26,27) | | Definition date: | 2013-09-25 | | Last modified: | 2014-08-22 | | Release date: | 2014-08-27 | | Identifier: | [5-methoxy-2-({[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl}carbamoyl)-1H-indol-1-yl]acetic acid |
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 | | A08 | | Name: | (2S)-(4-chlorophenyl)(6-chloropyridin-2-yl)ethanenitrile | | Formula: | C13 H8 Cl2 N2 | | SMILES: | Clc1nc(ccc1)C(C#N)c2ccc(Cl)cc2 | | InChi: | InChI=1S/C13H8Cl2N2/c14-10-6-4-9(5-7-10)11(8-16)12-2-1-3-13(15)17-12/h1-7,11H/t11-/m0/s1 | | Definition date: | 2013-04-11 | | Last modified: | 2014-06-13 | | Release date: | 2014-06-18 | | Identifier: | (2S)-(4-chlorophenyl)(6-chloropyridin-2-yl)ethanenitrile |
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 | | W75 | | Name: | 5-[2-(3,5-dimethoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid | | Formula: | C15 H16 N2 O6 | | SMILES: | O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cc(OC)cc(OC)c2 | | InChi: | InChI=1S/C15H16N2O6/c1-22-9-5-8(6-10(7-9)23-2)3-4-11-12(14(19)20)16-15(21)17-13(11)18/h5-7H,3-4H2,1-2H3,(H,19,20)(H2,16,17,18,21) | | Definition date: | 2013-03-11 | | Last modified: | 2014-02-28 | | Release date: | 2014-03-05 | | Identifier: | 5-[2-(3,5-dimethoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
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 | | 1SW | | Name: | N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide | | Formula: | C26 H17 F4 N5 O3 S | | SMILES: | FC(F)(F)c1cc(ccc1)NC(=O)Nc5c(F)ccc(Oc2ccc3nc(sc3c2C#N)NC(=O)C4CC4)c5 | | InChi: | InChI=1S/C26H17F4N5O3S/c27-18-7-6-16(11-20(18)33-24(37)32-15-3-1-2-14(10-15)26(28,29)30)38-21-9-8-19-22(17(21)12-31)39-25(34-19)35-23(36)13-4-5-13/h1-3,6-11,13H,4-5H2,(H2,32,33,37)(H,34,35,36) | | Definition date: | 2013-05-23 | | Last modified: | 2013-07-19 | | Release date: | 2013-07-24 | | Identifier: | N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide |
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 | | 0NM | | Name: | cyanic acid | | Formula: | C H N O | | SMILES: | N#CO | | InChi: | InChI=1S/CHNO/c2-1-3/h3H | | Definition date: | 2012-03-21 | | Last modified: | 2013-03-22 | | Release date: | 2013-03-27 | | Identifier: | cyanic acid |
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 | | B04 | | Name: | D-phenylalanyl-N-[(1-methylpyridinium-2-yl)methyl]-L-prolinamide | | Formula: | C21 H27 N4 O2 | | SMILES: | O=C(NCc1[n+](cccc1)C)C3N(C(=O)C(N)Cc2ccccc2)CCC3 | | InChi: | InChI=1S/C21H26N4O2/c1-24-12-6-5-10-17(24)15-23-20(26)19-11-7-13-25(19)21(27)18(22)14-16-8-3-2-4-9-16/h2-6,8-10,12,18-19H,7,11,13-15,22H2,1H3/p+1/t18-,19+/m1/s1 | | Definition date: | 2011-06-22 | | Last modified: | 2012-06-15 | | Identifier: | D-phenylalanyl-N-[(1-methylpyridinium-2-yl)methyl]-L-prolinamide |
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