 | | AJ9 | | Name: | 3,4-dimethyl-7-[[1-(phenylmethyl)piperidin-4-yl]methoxy]chromen-2-one | | Formula: | C24 H27 N O3 | | SMILES: | CC1=C(C)c2ccc(OCC3CCN(CC3)Cc4ccccc4)cc2OC1=O | | InChi: | InChI=1S/C24H27NO3/c1-17-18(2)24(26)28-23-14-21(8-9-22(17)23)27-16-20-10-12-25(13-11-20)15-19-6-4-3-5-7-19/h3-9,14,20H,10-13,15-16H2,1-2H3 | | Synonyms: | 7-[(1-benzylpiperidin-3-yl)methoxy]-3,4-dimethyl-2H-chromen-2-one | | Definition date: | 2021-11-29 | | Last modified: | 2022-08-22 | | Release date: | 2022-04-06 | | Identifier: | 3,4-dimethyl-7-[[1-(phenylmethyl)piperidin-4-yl]methoxy]chromen-2-one |
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 | | AJT | | Name: | ~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-3-[[4-[[(2~{S})-pyrrolidin-2-yl]carbonylamino]piperidin-1-yl]carbonylamino]pyrazine-2-carboxamide | | Formula: | C25 H31 N7 O3 | | SMILES: | O=C(NC1CCN(CC1)C(=O)Nc2nccnc2C(=O)NC3Cc4ccccc4C3)[CH]5CCCN5 | | InChi: | InChI=1S/C25H31N7O3/c33-23(20-6-3-9-26-20)29-18-7-12-32(13-8-18)25(35)31-22-21(27-10-11-28-22)24(34)30-19-14-16-4-1-2-5-17(16)15-19/h1-2,4-5,10-11,18-20,26H,3,6-9,12-15H2,(H,29,33)(H,30,34)(H,28,31,35)/t20-/m0/s1 | | Definition date: | 2021-11-30 | | Last modified: | 2022-08-22 | | Release date: | 2022-05-04 | | Identifier: | ~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-3-[[4-[[(2~{S})-pyrrolidin-2-yl]carbonylamino]piperidin-1-yl]carbonylamino]pyrazine-2-carboxamide |
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 | | 89H | | Name: | 6-(cyclopropylmethoxy)phthalazine-1,4-dione | | Formula: | C12 H10 N2 O3 | | SMILES: | O=C1N=NC(=O)c2cc(OCC3CC3)ccc12 | | InChi: | InChI=1S/C12H10N2O3/c15-11-9-4-3-8(17-6-7-1-2-7)5-10(9)12(16)14-13-11/h3-5,7H,1-2,6H2 | | Definition date: | 2021-10-07 | | Last modified: | 2022-08-22 | | Release date: | 2022-05-11 | | Identifier: | 6-(cyclopropylmethoxy)phthalazine-1,4-dione |
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 | | 89Q | | Name: | 4-(cyclopropylmethoxy)benzamide | | Formula: | C11 H13 N O2 | | SMILES: | NC(=O)c1ccc(OCC2CC2)cc1 | | InChi: | InChI=1S/C11H13NO2/c12-11(13)9-3-5-10(6-4-9)14-7-8-1-2-8/h3-6,8H,1-2,7H2,(H2,12,13) | | Definition date: | 2021-10-07 | | Last modified: | 2022-08-22 | | Release date: | 2022-05-11 | | Identifier: | 4-(cyclopropylmethoxy)benzamide |
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 | | 89Z | | Name: | 6-(cyclopentylmethoxy)phthalazine-1,4-dione | | Formula: | C14 H14 N2 O3 | | SMILES: | O=C1N=NC(=O)c2cc(OCC3CCCC3)ccc12 | | InChi: | InChI=1S/C14H14N2O3/c17-13-11-6-5-10(7-12(11)14(18)16-15-13)19-8-9-3-1-2-4-9/h5-7,9H,1-4,8H2 | | Definition date: | 2021-10-07 | | Last modified: | 2022-08-22 | | Release date: | 2022-05-11 | | Identifier: | 6-(cyclopentylmethoxy)phthalazine-1,4-dione |
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 | | 8A8 | | Name: | 6-(cyclohexylmethoxy)phthalazine-1,4-dione | | Formula: | C15 H16 N2 O3 | | SMILES: | O=C1N=NC(=O)c2cc(OCC3CCCCC3)ccc12 | | InChi: | InChI=1S/C15H16N2O3/c18-14-12-7-6-11(8-13(12)15(19)17-16-14)20-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2 | | Definition date: | 2021-10-07 | | Last modified: | 2022-08-22 | | Release date: | 2022-05-11 | | Identifier: | 6-(cyclohexylmethoxy)phthalazine-1,4-dione |
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 | | 8AE | | Name: | 4-(cyclobutylmethoxy)benzamide | | Formula: | C12 H15 N O2 | | SMILES: | NC(=O)c1ccc(OCC2CCC2)cc1 | | InChi: | InChI=1S/C12H15NO2/c13-12(14)10-4-6-11(7-5-10)15-8-9-2-1-3-9/h4-7,9H,1-3,8H2,(H2,13,14) | | Definition date: | 2021-10-07 | | Last modified: | 2022-08-22 | | Release date: | 2022-05-11 | | Identifier: | 4-(cyclobutylmethoxy)benzamide |
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 | | 8AQ | | Name: | 4-(cyclohexylmethoxy)-2-methoxy-benzamide | | Formula: | C15 H21 N O3 | | SMILES: | COc1cc(OCC2CCCCC2)ccc1C(N)=O | | InChi: | InChI=1S/C15H21NO3/c1-18-14-9-12(7-8-13(14)15(16)17)19-10-11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3,(H2,16,17) | | Definition date: | 2021-10-07 | | Last modified: | 2022-08-22 | | Release date: | 2022-05-11 | | Identifier: | 4-(cyclohexylmethoxy)-2-methoxy-benzamide |
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 | | 8B5 | | Name: | 6-[(3-bromophenyl)methoxy]phthalazine-1,4-dione | | Formula: | C15 H9 Br N2 O3 | | SMILES: | Brc1cccc(COc2ccc3C(=O)N=NC(=O)c3c2)c1 | | InChi: | InChI=1S/C15H9BrN2O3/c16-10-3-1-2-9(6-10)8-21-11-4-5-12-13(7-11)15(20)18-17-14(12)19/h1-7H,8H2 | | Definition date: | 2021-10-07 | | Last modified: | 2022-08-22 | | Release date: | 2022-05-11 | | Identifier: | 6-[(3-bromophenyl)methoxy]phthalazine-1,4-dione |
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 | | 8BE | | Name: | 4-[(3-bromophenyl)methoxy]-2-methoxy-benzamide | | Formula: | C15 H14 Br N O3 | | SMILES: | COc1cc(OCc2cccc(Br)c2)ccc1C(N)=O | | InChi: | InChI=1S/C15H14BrNO3/c1-19-14-8-12(5-6-13(14)15(17)18)20-9-10-3-2-4-11(16)7-10/h2-8H,9H2,1H3,(H2,17,18) | | Definition date: | 2021-10-07 | | Last modified: | 2022-08-22 | | Release date: | 2022-05-11 | | Identifier: | 4-[(3-bromophenyl)methoxy]-2-methoxy-benzamide |
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 | | 8BK | | Name: | 4-(1,3-thiazol-5-ylmethoxy)benzamide | | Formula: | C11 H10 N2 O2 S | | SMILES: | NC(=O)c1ccc(OCc2scnc2)cc1 | | InChi: | InChI=1S/C11H10N2O2S/c12-11(14)8-1-3-9(4-2-8)15-6-10-5-13-7-16-10/h1-5,7H,6H2,(H2,12,14) | | Definition date: | 2021-10-07 | | Last modified: | 2022-08-22 | | Release date: | 2022-05-11 | | Identifier: | 4-(1,3-thiazol-5-ylmethoxy)benzamide |
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 | | 8BW | | Name: | 6-(cyclobutylmethoxy)phthalazine-1,4-dione | | Formula: | C13 H12 N2 O3 | | SMILES: | O=C1N=NC(=O)c2cc(OCC3CCC3)ccc12 | | InChi: | InChI=1S/C13H12N2O3/c16-12-10-5-4-9(18-7-8-2-1-3-8)6-11(10)13(17)15-14-12/h4-6,8H,1-3,7H2 | | Definition date: | 2021-10-07 | | Last modified: | 2022-08-22 | | Release date: | 2022-05-11 | | Identifier: | 6-(cyclobutylmethoxy)phthalazine-1,4-dione |
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 | | 8C7 | | Name: | 4-(cyclohexylmethoxy)benzamide | | Formula: | C14 H19 N O2 | | SMILES: | NC(=O)c1ccc(OCC2CCCCC2)cc1 | | InChi: | InChI=1S/C14H19NO2/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H2,15,16) | | Definition date: | 2021-10-07 | | Last modified: | 2022-08-22 | | Release date: | 2022-05-11 | | Identifier: | 4-(cyclohexylmethoxy)benzamide |
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 | | 8CI | | Name: | 4-(cyclopentylmethoxy)benzamide | | Formula: | C13 H17 N O2 | | SMILES: | NC(=O)c1ccc(OCC2CCCC2)cc1 | | InChi: | InChI=1S/C13H17NO2/c14-13(15)11-5-7-12(8-6-11)16-9-10-3-1-2-4-10/h5-8,10H,1-4,9H2,(H2,14,15) | | Definition date: | 2021-10-07 | | Last modified: | 2022-08-22 | | Release date: | 2022-05-11 | | Identifier: | 4-(cyclopentylmethoxy)benzamide |
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 | | 8D2 | | Name: | 6-[(2-fluorophenyl)methoxy]phthalazine-1,4-dione | | Formula: | C15 H9 F N2 O3 | | SMILES: | Fc1ccccc1COc2ccc3C(=O)N=NC(=O)c3c2 | | InChi: | InChI=1S/C15H9FN2O3/c16-13-4-2-1-3-9(13)8-21-10-5-6-11-12(7-10)15(20)18-17-14(11)19/h1-7H,8H2 | | Definition date: | 2021-10-08 | | Last modified: | 2022-08-22 | | Release date: | 2022-05-11 | | Identifier: | 6-[(2-fluorophenyl)methoxy]phthalazine-1,4-dione |
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 | | 8DB | | Name: | 6-(thiophen-2-ylmethoxy)phthalazine-1,4-dione | | Formula: | C13 H8 N2 O3 S | | SMILES: | O=C1N=NC(=O)c2cc(OCc3sccc3)ccc12 | | InChi: | InChI=1S/C13H8N2O3S/c16-12-10-4-3-8(6-11(10)13(17)15-14-12)18-7-9-2-1-5-19-9/h1-6H,7H2 | | Definition date: | 2021-10-08 | | Last modified: | 2022-08-22 | | Release date: | 2022-05-11 | | Identifier: | 6-(thiophen-2-ylmethoxy)phthalazine-1,4-dione |
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 | | 8DS | | Name: | 4-chloranyl-N-[2-(4-chlorophenyl)ethyl]thieno[2,3-c]pyridine-2-carboxamide | | Formula: | C16 H12 Cl2 N2 O S | | SMILES: | Clc1ccc(CCNC(=O)c2sc3cncc(Cl)c3c2)cc1 | | InChi: | InChI=1S/C16H12Cl2N2OS/c17-11-3-1-10(2-4-11)5-6-20-16(21)14-7-12-13(18)8-19-9-15(12)22-14/h1-4,7-9H,5-6H2,(H,20,21) | | Definition date: | 2021-10-08 | | Last modified: | 2022-08-22 | | Release date: | 2021-10-20 | | Identifier: | 4-chloranyl-~{N}-[2-(4-chlorophenyl)ethyl]thieno[2,3-c]pyridine-2-carboxamide |
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 | | 8E2 | | Name: | Preladenant conjugate PSB-2113 | | Formula: | C38 H52 N10 O9 | | SMILES: | CC(C)(C)OC(=O)COCCOCCOCCOCCNC(=O)COc1ccc(cc1)N2CCN(CC2)CCn3ncc4c3nc(N)n5nc(nc45)c6occc6 | | InChi: | InChI=1S/C38H52N10O9/c1-38(2,3)57-33(50)27-54-24-23-53-22-21-52-20-19-51-18-10-40-32(49)26-56-29-8-6-28(7-9-29)46-14-11-45(12-15-46)13-16-47-35-30(25-41-47)36-42-34(31-5-4-17-55-31)44-48(36)37(39)43-35/h4-9,17,25H,10-16,18-24,26-27H2,1-3H3,(H2,39,43)(H,40,49) | | Synonyms: | ~{tert}-butyl 2-[2-[2-[2-[2-[2-[4-[4-[2-[7-azanyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethanoate | | Definition date: | 2021-10-09 | | Last modified: | 2022-08-22 | | Release date: | 2022-03-02 | | Identifier: | ~{tert}-butyl 2-[2-[2-[2-[2-[2-[4-[4-[2-[7-azanyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethanoate |
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 | | 8EK | | Name: | 2-[3-[(5-cyano-6-oxidanylidene-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]ethanoic acid | | Formula: | C18 H13 N3 O3 S2 | | SMILES: | OC(=O)Cc1cccc(CSC2=NC(=C(C#N)C(=O)N2)c3sccc3)c1 | | InChi: | InChI=1S/C18H13N3O3S2/c19-9-13-16(14-5-2-6-25-14)20-18(21-17(13)24)26-10-12-4-1-3-11(7-12)8-15(22)23/h1-7H,8,10H2,(H,22,23)(H,20,21,24) | | Definition date: | 2021-10-09 | | Last modified: | 2022-08-22 | | Release date: | 2022-04-20 | | Identifier: | 2-[3-[(5-cyano-6-oxidanylidene-4-thiophen-2-yl-1~{H}-pyrimidin-2-yl)sulfanylmethyl]phenyl]ethanoic acid |
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 | | 8GI | | Name: | 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-urea | | Formula: | C20 H24 N2 O5 S | | SMILES: | CC(C)(O)c1coc(c1)[S](=O)(=O)NC(=O)Nc2c3CCCc3cc4CCCc24 | | InChi: | InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23) | | Definition date: | 2021-10-12 | | Last modified: | 2022-08-22 | | Release date: | 2022-01-26 | | Identifier: | 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-urea |
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 | | 8H5 | | Name: | Verruculogen | | Formula: | C27 H33 N3 O7 | | SMILES: | COc1ccc2c(c1)n3[CH](OOC(C)(C)C[CH]4N5C(=O)[CH]6CCCN6C(=O)[C]5(O)[CH](O)c2c34)C=C(C)C | | InChi: | InChI=1S/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3/t17-,19-,20+,23-,27+/m0/s1 | | Definition date: | 2021-10-13 | | Last modified: | 2022-08-22 | | Release date: | 2021-12-15 | | Identifier: | (9~{R},14~{S},17~{S},23~{R},24~{S})-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-enyl)-23,24-bis(oxidanyl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0^{2,7}.0^{8,25}.0^{15,23}.0^{17,21}]pentacosa-1(25),2,4,6-tetraene-16,22-dione |
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 | | 8I2 | | Name: | (3~{S},6~{R},9~{S},12~{R},15~{S},18~{R},21~{S},24~{R})-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone | | Formula: | C60 H90 N6 O14 | | SMILES: | CC(C)C[CH]1N(C)C(=O)[CH](C)OC(=O)[CH](CC(C)C)N(C)C(=O)[CH](Cc2ccc(cc2)N3CCOCC3)OC(=O)[CH](CC(C)C)N(C)C(=O)[CH](C)OC(=O)[CH](CC(C)C)N(C)C(=O)[CH](Cc4ccc(cc4)N5CCOCC5)OC1=O | | InChi: | InChI=1S/C60H90N6O14/c1-37(2)31-47-57(71)77-41(9)53(67)61(11)50(34-40(7)8)60(74)80-52(36-44-17-21-46(22-18-44)66-25-29-76-30-26-66)56(70)64(14)48(32-38(3)4)58(72)78-42(10)54(68)62(12)49(33-39(5)6)59(73)79-51(55(69)63(47)13)35-43-15-19-45(20-16-43)65-23-27-75-28-24-65/h15-22,37-42,47-52H,23-36H2,1-14H3/t41-,42-,47+,48+,49+,50+,51-,52-/m1/s1 | | Definition date: | 2021-10-14 | | Last modified: | 2022-08-22 | | Release date: | 2021-12-15 | | Identifier: | (3~{S},6~{R},9~{S},12~{R},15~{S},18~{R},21~{S},24~{R})-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone |
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 | | 8I4 | | Name: | (2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxylic acid | | Formula: | C7 H12 O7 | | SMILES: | O[CH]1[CH](O)[CH](O)[CH]([CH](O)[CH]1O)C(O)=O | | InChi: | InChI=1S/C7H12O7/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h1-6,8-12H,(H,13,14)/t1-,2-,3?,4+,5+,6-/m1/s1 | | Synonyms: | (2R)-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-[(1R)-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid | | Definition date: | 2021-09-16 | | Last modified: | 2022-08-22 | | Release date: | 2022-08-03 | | Identifier: | (2~{R},3~{S},5~{S},6~{S})-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxylic acid |
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 | | 8IB | | Name: | 2-Hydroxyterephthalic acid | | Formula: | C8 H6 O5 | | SMILES: | OC(=O)c1ccc(C(O)=O)c(O)c1 | | InChi: | InChI=1S/C8H6O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13) | | Synonyms: | 2-oxidanylterephthalic acid | | Definition date: | 2021-10-19 | | Last modified: | 2022-08-22 | | Release date: | 2022-03-30 | | Identifier: | 2-oxidanylterephthalic acid |
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 | | 8IM | | Name: | 2-[2-[2-[2-[2-[2-[4-[4-[2-[7-azanyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-~{N}-[5-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-8-yl]pentyl]ethanamide | | Formula: | C52 H68 B F2 N13 O8 | | SMILES: | Cc1cc(C)c2n1[B-](F)(F)[N+]3=C(C)C=C(C)C3=C2CCCCCNC(=O)COCCOCCOCCOCCNC(=O)COc4ccc(cc4)N5CCN(CC5)CCn6ncc7c6nc(N)n8nc(nc78)c9occc9 | | InChi: | InChI=1S/C52H68BF2N13O8/c1-36-31-38(3)66-47(36)42(48-37(2)32-39(4)67(48)53(66,54)55)9-6-5-7-15-57-45(69)34-74-30-29-73-28-27-72-26-25-71-24-16-58-46(70)35-76-41-13-11-40(12-14-41)64-20-17-63(18-21-64)19-22-65-50-43(33-59-65)51-60-49(44-10-8-23-75-44)62-68(51)52(56)61-50/h8,10-14,23,31-33H,5-7,9,15-22,24-30,34-35H2,1-4H3,(H2,56,61)(H,57,69)(H,58,70) | | Definition date: | 2021-10-20 | | Last modified: | 2022-08-22 | | Release date: | 2022-03-02 | | Identifier: | 2-[2-[2-[2-[2-[2-[4-[4-[2-[7-azanyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-~{N}-[5-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-8-yl]pentyl]ethanamide |
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