 | | 91G | | Name: | N~3~-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide | | Formula: | C30 H33 Cl N6 O3 | | SMILES: | N1(CCN(CC1)C(CC)=O)c5c2c(cc(c(Cl)c2)c3cc(O)cc4c3cccc4)nc(NCCC(=O)N(C)C)n5 | | InChi: | InChI=1S/C30H33ClN6O3/c1-4-27(39)36-11-13-37(14-12-36)29-24-17-25(31)23(22-16-20(38)15-19-7-5-6-8-21(19)22)18-26(24)33-30(34-29)32-10-9-28(40)35(2)3/h5-8,15-18,38H,4,9-14H2,1-3H3,(H,32,33,34) | | Definition date: | 2017-03-27 | | Last modified: | 2024-09-27 | | Release date: | 2017-08-23 | | Identifier: | N~3~-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide |
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 | | A1AQQ | | Name: | [(2-{[(2S)-1-{(2S,4S)-4-[(7-{2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}hept-6-yn-1-yl)oxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl}-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl}-1-benzothiophen-5-yl)di(fluoro)methyl]phosphonic acid | | Formula: | C51 H56 F2 N5 O11 P S | | SMILES: | O=C1NC(=O)CCC1N1Cc2c(cccc2C#CCCCCCOC2CC(C(=O)N3CC(OCC3)c3ccccc3)N(C2)C(=O)C(NC(=O)c2cc3cc(ccc3s2)C(F)(F)P(=O)(O)O)C(C)(C)C)C1=O | | InChi: | InChI=1S/C51H56F2N5O11PS/c1-50(2,3)44(55-46(61)42-26-33-25-34(18-20-41(33)71-42)51(52,53)70(65,66)67)49(64)57-28-35(27-39(57)48(63)56-22-24-69-40(30-56)32-14-9-7-10-15-32)68-23-11-6-4-5-8-13-31-16-12-17-36-37(31)29-58(47(36)62)38-19-21-43(59)54-45(38)60/h7,9-10,12,14-18,20,25-26,35,38-40,44H,4-6,11,19,21-24,27-30H2,1-3H3,(H,55,61)(H,54,59,60)(H2,65,66,67)/t35-,38+,39-,40-,44+/m0/s1 | | Definition date: | 2024-05-01 | | Last modified: | 2024-09-27 | | Release date: | 2024-10-02 | | Identifier: | [(2-{[(2S)-1-{(2S,4S)-4-[(7-{2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}hept-6-yn-1-yl)oxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl}-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl}-1-benzothiophen-5-yl)di(fluoro)methyl]phosphonic acid |
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 | | A1AZ1 | | Name: | 2-methyl-5-(4-methylpiperazin-1-yl)-N-{1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]cyclopropyl}benzamide | | Formula: | C29 H32 N6 O | | SMILES: | Cn1cc(cn1)c1nc2ccccc2c(c1)C1(NC(=O)c2cc(ccc2C)N2CCN(C)CC2)CC1 | | InChi: | InChI=1S/C29H32N6O/c1-20-8-9-22(35-14-12-33(2)13-15-35)16-24(20)28(36)32-29(10-11-29)25-17-27(21-18-30-34(3)19-21)31-26-7-5-4-6-23(25)26/h4-9,16-19H,10-15H2,1-3H3,(H,32,36) | | Definition date: | 2024-07-25 | | Last modified: | 2024-09-27 | | Release date: | 2024-10-02 | | Identifier: | 2-methyl-5-(4-methylpiperazin-1-yl)-N-{1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]cyclopropyl}benzamide |
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 | | A1AZ5 | | Name: | (2E)-N-(4-{[6-(dimethylamino)hexyl]amino}-2-{[5-(dimethylamino)pentyl]amino}quinazolin-6-yl)but-2-enamide | | Formula: | C27 H45 N7 O | | SMILES: | CN(C)CCCCCCNc1nc(nc2ccc(cc21)NC(=O)C=CC)NCCCCCN(C)C | | InChi: | InChI=1S/C27H45N7O/c1-6-14-25(35)30-22-15-16-24-23(21-22)26(28-17-10-7-8-12-19-33(2)3)32-27(31-24)29-18-11-9-13-20-34(4)5/h6,14-16,21H,7-13,17-20H2,1-5H3,(H,30,35)(H2,28,29,31,32)/b14-6+ | | Definition date: | 2024-07-29 | | Last modified: | 2024-09-27 | | Release date: | 2024-10-02 | | Identifier: | (2E)-N-(4-{[6-(dimethylamino)hexyl]amino}-2-{[5-(dimethylamino)pentyl]amino}quinazolin-6-yl)but-2-enamide |
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 | | AI8 | | Name: | Ceftaroline, bound form | | Formula: | C22 H23 N8 O5 S4 | | SMILES: | [O-]C(=O)C=3NC(SCC=3Sc2nc(c1cc[n+](cc1)C)cs2)C(C=O)NC(=O)C(=NOCC)/c4nc(sn4)N | | InChi: | InChI=1S/C22H22N8O5S4/c1-3-35-28-16(17-27-21(23)39-29-17)18(32)24-12(8-31)19-26-15(20(33)34)14(10-36-19)38-22-25-13(9-37-22)11-4-6-30(2)7-5-11/h4-9,12,19,26H,3,10H2,1-2H3,(H3-,23,24,27,29,32,33,34)/t12-,19-/m1/s1 | | Definition date: | 2012-12-13 | | Last modified: | 2024-09-27 | | Release date: | 2013-10-09 | | Identifier: | (2R)-2-[(1R)-1-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(ethoxyimino)acetyl]amino}-2-oxoethyl]-5-{[4-(1-methylpyridinium-4-yl)-1,3-thiazol-2-yl]sulfanyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylate |
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 | | A1ADB | | Name: | N-{3-[(2-amino-6-methylpyrimidin-4-yl)amino]-5-[(4-methylpiperazin-1-yl)methyl]phenyl}-3-[(quinolin-4-yl)amino]benzamide | | Formula: | C33 H35 N9 O | | SMILES: | Cc1cc(nc(N)n1)Nc1cc(cc(NC(=O)c2cccc(Nc3ccnc4ccccc43)c2)c1)CN1CCN(C)CC1 | | InChi: | InChI=1S/C33H35N9O/c1-22-16-31(40-33(34)36-22)38-26-17-23(21-42-14-12-41(2)13-15-42)18-27(20-26)39-32(43)24-6-5-7-25(19-24)37-30-10-11-35-29-9-4-3-8-28(29)30/h3-11,16-20H,12-15,21H2,1-2H3,(H,35,37)(H,39,43)(H3,34,36,38,40) | | Definition date: | 2024-01-19 | | Last modified: | 2024-09-20 | | Release date: | 2024-09-25 | | Identifier: | N-{3-[(2-amino-6-methylpyrimidin-4-yl)amino]-5-[(4-methylpiperazin-1-yl)methyl]phenyl}-3-[(quinolin-4-yl)amino]benzamide |
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 | | A1L26 | | Name: | Pip2(20:4/18:0) | | Formula: | C47 H85 O19 P3 | | SMILES: | CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O | | InChi: | InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)61-37-39(63-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17,19,22-23,27,29,39,42-47,50-52H,3-10,12,14-16,18,20-21,24-26,28,30-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11+,19-17+,23-22+,29-27+/t39-,42-,43+,44-,45+,46+,47+/m1/s1 | | Synonyms: | [(2R)-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate | | Definition date: | 2024-07-24 | | Last modified: | 2024-09-13 | | Release date: | 2024-09-18 | | Identifier: | [(2~{R})-2-octadecanoyloxy-3-[oxidanyl-[(1~{S},2~{R},3~{S},4~{S},5~{S},6~{R})-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] (5~{E},8~{E},11~{E},14~{E})-icosa-5,8,11,14-tetraenoate |
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 | | 4AI | | Name: | (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide | | Formula: | C33 H44 N6 O4 | | SMILES: | NC(=N)NCCC[CH](NC(=O)[CH]1Cc2ccccc2CN1C(=O)CCC(=O)c3ccccc3)C(=O)NCC4CCCCC4 | | InChi: | InChI=1S/C33H44N6O4/c34-33(35)36-19-9-16-27(31(42)37-21-23-10-3-1-4-11-23)38-32(43)28-20-25-14-7-8-15-26(25)22-39(28)30(41)18-17-29(40)24-12-5-2-6-13-24/h2,5-8,12-15,23,27-28H,1,3-4,9-11,16-22H2,(H,37,42)(H,38,43)(H4,34,35,36)/t27-,28-/m0/s1 | | Synonyms: | PS372424 | | Definition date: | 2023-01-05 | | Last modified: | 2024-09-02 | | Release date: | 2023-11-29 | | Identifier: | (3~{S})-~{N}-[(2~{S})-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1~{H}-isoquinoline-3-carboxamide |
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 | | DVY | | Name: | 4-(4-{[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]amino}phenyl)pyridine-2-carboxylic acid | | Formula: | C21 H18 N8 O5 S | | SMILES: | O=C(Nc1ccc(cc1)c1ccnc(c1)C(=O)O)n1nc(Nc2ccc(cc2)S(N)(=O)=O)nc1N | | InChi: | InChI=1S/C21H18N8O5S/c22-19-27-20(25-14-5-7-16(8-6-14)35(23,33)34)28-29(19)21(32)26-15-3-1-12(2-4-15)13-9-10-24-17(11-13)18(30)31/h1-11H,(H,26,32)(H,30,31)(H2,23,33,34)(H3,22,25,27,28) | | Definition date: | 2021-11-30 | | Last modified: | 2024-08-30 | | Release date: | 2024-09-04 | | Identifier: | 4-(4-{[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]amino}phenyl)pyridine-2-carboxylic acid |
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 | | A1AZR | | Name: | 2-(4-butylbenzene-1-sulfonamido)-5-(4-{3-carboxy-4-[4-(2-methoxyethyl)benzene-1-sulfonamido]anilino}-4-oxobutanamido)benzoic acid | | Formula: | C37 H40 N4 O11 S2 | | SMILES: | O=S(=O)(Nc1ccc(NC(=O)CCC(=O)Nc2cc(C(=O)O)c(NS(=O)(=O)c3ccc(CCCC)cc3)cc2)cc1C(=O)O)c1ccc(CCOC)cc1 | | InChi: | InChI=1S/C37H40N4O11S2/c1-3-4-5-24-6-12-28(13-7-24)53(48,49)40-32-16-10-26(22-30(32)36(44)45)38-34(42)18-19-35(43)39-27-11-17-33(31(23-27)37(46)47)41-54(50,51)29-14-8-25(9-15-29)20-21-52-2/h6-17,22-23,40-41H,3-5,18-21H2,1-2H3,(H,38,42)(H,39,43)(H,44,45)(H,46,47) | | Definition date: | 2024-07-24 | | Last modified: | 2024-08-30 | | Release date: | 2024-09-04 | | Identifier: | 2-(4-butylbenzene-1-sulfonamido)-5-(4-{3-carboxy-4-[4-(2-methoxyethyl)benzene-1-sulfonamido]anilino}-4-oxobutanamido)benzoic acid |
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 | | QZS | | Name: | ~{N}-[[3-[3-[4-[2-(8-azanyl-2-methanoyl-quinolin-4-yl)oxyethyl]-1,2,3-triazol-1-yl]propoxy]phenyl]methyl]-4-sulfamoyl-benzamide | | Formula: | C31 H31 N7 O6 S | | SMILES: | Nc1cccc2c(OCCc3cn(CCCOc4cccc(CNC(=O)c5ccc(cc5)[S](N)(=O)=O)c4)nn3)cc(C=O)nc12 | | InChi: | InChI=1S/C31H31N7O6S/c32-28-7-2-6-27-29(17-24(20-39)35-30(27)28)44-15-12-23-19-38(37-36-23)13-3-14-43-25-5-1-4-21(16-25)18-34-31(40)22-8-10-26(11-9-22)45(33,41)42/h1-2,4-11,16-17,19-20H,3,12-15,18,32H2,(H,34,40)(H2,33,41,42) | | Definition date: | 2018-12-04 | | Last modified: | 2024-08-29 | | Release date: | 2019-12-25 | | Identifier: | ~{N}-[[3-[3-[4-[2-(8-azanyl-2-methanoyl-quinolin-4-yl)oxyethyl]-1,2,3-triazol-1-yl]propoxy]phenyl]methyl]-4-sulfamoyl-benzamide |
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 | | IV3 | | Name: | ivosidenib | | Formula: | C28 H22 Cl F3 N6 O3 | | SMILES: | FC1(F)CC(C1)NC(=O)C(c1ccccc1Cl)N(c1cc(F)cnc1)C(=O)C1CCC(=O)N1c1nccc(C#N)c1 | | InChi: | InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1 | | Synonyms: | N-{(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl}-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxo-L-prolinamide | | Definition date: | 2023-07-04 | | Last modified: | 2024-08-23 | | Release date: | 2024-08-28 | | Identifier: | N-{(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl}-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxo-L-prolinamide |
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 | | IXC | | Name: | 3-hydroxy-N-{(3P)-3-[(4P)-2-(methylsulfanyl)-5-{2-[4-(piperazin-1-yl)anilino]pyridin-4-yl}-1H-imidazol-4-yl]phenyl}-2-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzamide | | Formula: | C41 H38 N8 O3 S | | SMILES: | CSc1[NH]c(c2ccnc(Nc3ccc(cc3)N3CCNCC3)c2)c(n1)c1cc(ccc1)NC(=O)c1cccc(O)c1CN1Cc2ccccc2C1=O | | InChi: | InChI=1S/C41H38N8O3S/c1-53-41-46-37(38(47-41)27-16-17-43-36(23-27)44-29-12-14-31(15-13-29)48-20-18-42-19-21-48)26-7-4-8-30(22-26)45-39(51)33-10-5-11-35(50)34(33)25-49-24-28-6-2-3-9-32(28)40(49)52/h2-17,22-23,42,50H,18-21,24-25H2,1H3,(H,43,44)(H,45,51)(H,46,47) | | Definition date: | 2023-08-03 | | Last modified: | 2024-08-23 | | Release date: | 2024-08-28 | | Identifier: | 3-hydroxy-N-{(3P)-3-[(4P)-2-(methylsulfanyl)-5-{2-[4-(piperazin-1-yl)anilino]pyridin-4-yl}-1H-imidazol-4-yl]phenyl}-2-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzamide |
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 | | A1H6O | | Name: | (2S,4R)-1-[(2R)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3-methyl-3-[[cis-4-(morpholin-4-ylmethyl)cyclohexyl]methylsulfanyl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide | | Formula: | C37 H52 F N5 O5 S2 | | SMILES: | Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)C4(F)CC4)C(C)(C)SC[CH]5CC[CH](CC5)CN6CCOCC6)cc2 | | InChi: | InChI=1S/C37H52FN5O5S2/c1-24-31(49-23-40-24)28-10-8-25(9-11-28)19-39-33(45)30-18-29(44)21-43(30)34(46)32(41-35(47)37(38)12-13-37)36(2,3)50-22-27-6-4-26(5-7-27)20-42-14-16-48-17-15-42/h8-11,23,26-27,29-30,32,44H,4-7,12-22H2,1-3H3,(H,39,45)(H,41,47)/t26-,27+,29-,30+,32-/m1/s1 | | Definition date: | 2024-03-26 | | Last modified: | 2024-08-23 | | Release date: | 2024-08-28 | | Identifier: | (2~{S},4~{R})-1-[(2~{R})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3-methyl-3-[[4-(morpholin-4-ylmethyl)cyclohexyl]methylsulfanyl]butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
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 | | A1H9F | | Name: | (2S,4R)-1-[(2R)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3-methyl-3-[[trans-4-(morpholin-4-ylmethyl)cyclohexyl]methylsulfanyl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide | | Formula: | C37 H52 F N5 O5 S2 | | SMILES: | Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)C4(F)CC4)C(C)(C)SC[CH]5CC[CH](CC5)CN6CCOCC6)cc2 | | InChi: | InChI=1S/C37H52FN5O5S2/c1-24-31(49-23-40-24)28-10-8-25(9-11-28)19-39-33(45)30-18-29(44)21-43(30)34(46)32(41-35(47)37(38)12-13-37)36(2,3)50-22-27-6-4-26(5-7-27)20-42-14-16-48-17-15-42/h8-11,23,26-27,29-30,32,44H,4-7,12-22H2,1-3H3,(H,39,45)(H,41,47)/t26-,27-,29-,30+,32-/m1/s1 | | Definition date: | 2024-04-24 | | Last modified: | 2024-08-23 | | Release date: | 2024-08-28 | | Identifier: | (2~{S},4~{R})-1-[(2~{R})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3-methyl-3-[[4-(morpholin-4-ylmethyl)cyclohexyl]methylsulfanyl]butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
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 | | XO8 | | Name: | 2-[(4P)-4-(4-{[(4P)-5-(cyclohexylsulfanyl)-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}-2,5-difluorophenyl)-2H-1,2,3-triazol-2-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one | | Formula: | C30 H34 F2 N8 O3 S | | SMILES: | O=C(Cn1ncc(n1)c1cc(F)c(OCc2nnc(SC3CCCCC3)n2c2cccnc2)cc1F)N1CC(C)OC(C)C1 | | InChi: | InChI=1S/C30H34F2N8O3S/c1-19-15-38(16-20(2)43-19)29(41)17-39-34-14-26(37-39)23-11-25(32)27(12-24(23)31)42-18-28-35-36-30(44-22-8-4-3-5-9-22)40(28)21-7-6-10-33-13-21/h6-7,10-14,19-20,22H,3-5,8-9,15-18H2,1-2H3/t19-,20+ | | Definition date: | 2023-11-06 | | Last modified: | 2024-08-16 | | Release date: | 2024-08-21 | | Identifier: | 2-[(4P)-4-(4-{[(4P)-5-(cyclohexylsulfanyl)-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}-2,5-difluorophenyl)-2H-1,2,3-triazol-2-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one |
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 | | A1AE9 | | Name: | (S)-1-(6-benzyl-3-(4-(1,2,3,4-tetrahydroquinoline-1-carbonyl)phenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)ethan-1-one | | Formula: | C31 H30 N4 O2 | | SMILES: | CC(=O)N1Cc2c(cnn2CC1Cc1ccccc1)c1ccc(cc1)C(=O)N1CCCc2ccccc21 | | InChi: | InChI=1S/C31H30N4O2/c1-22(36)34-21-30-28(19-32-35(30)20-27(34)18-23-8-3-2-4-9-23)24-13-15-26(16-14-24)31(37)33-17-7-11-25-10-5-6-12-29(25)33/h2-6,8-10,12-16,19,27H,7,11,17-18,20-21H2,1H3/t27-/m0/s1 | | Synonyms: | 1-[(6S,8R)-6-benzyl-3-[4-(3,4-dihydroquinoline-1(2H)-carbonyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]ethan-1-one | | Definition date: | 2024-02-22 | | Last modified: | 2024-08-16 | | Release date: | 2024-08-21 | | Identifier: | 1-[(6S,8R)-6-benzyl-3-[4-(3,4-dihydroquinoline-1(2H)-carbonyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]ethan-1-one |
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 | | A1LVJ | | Name: | 5-[4-[[(1~{R})-1-[3-[bis(fluoranyl)methyl]-2-fluoranyl-phenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxidanylidene-pyrido[4,3-d]pyrimidin-8-yl]pyridine-2-carbonitrile | | Formula: | C27 H24 F3 N7 O2 | | SMILES: | C[CH](NC1=NC(=NC2=C(C(=O)N(C=C12)N3CCOCC3)c4ccc(nc4)C#N)C)c5cccc(C(F)F)c5F | | InChi: | InChI=1S/C27H24F3N7O2/c1-15(19-4-3-5-20(23(19)28)25(29)30)33-26-21-14-37(36-8-10-39-11-9-36)27(38)22(24(21)34-16(2)35-26)17-6-7-18(12-31)32-13-17/h3-7,13-15,25H,8-11H2,1-2H3,(H,33,34,35)/t15-/m1/s1 | | Definition date: | 2023-12-22 | | Last modified: | 2024-08-09 | | Release date: | 2024-08-14 | | Identifier: | 5-[4-[[(1~{R})-1-[3-[bis(fluoranyl)methyl]-2-fluoranyl-phenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxidanylidene-pyrido[4,3-d]pyrimidin-8-yl]pyridine-2-carbonitrile |
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 | | A1AEZ | | Name: | 1-cyclopropyl-7-[(4-{[3-({(3aR,4R,7R,8S,9S,10R,11R,13R,14E,15S,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-14-[({3-[5-(methylcarbamoyl)pyridin-3-yl]prop-2-yn-1-yl}oxy)imino]-2,6-dioxododecahydro-2H,4H-[1,3]dioxolo[4,5-c]oxacyclotetradecin-8-yl}oxy)-3-oxopropyl]amino}butyl)amino]-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name) | | Formula: | C61 H84 F N7 O16 | | SMILES: | O=C(O)C1=CN(C2CC2)c2cc(NCCCCNCCC(=O)OC3C(C)C(=O)OC(CC)C4(C)OC(=O)OC4C(C)C(=NOCC#Cc4cc(cnc4)C(=O)NC)C(C)CC(C)(OC)C(OC4OC(C)CC(N(C)C)C4O)C3C)c(F)cc2C1=O | | InChi: | InChI=1S/C61H84FN7O16/c1-13-47-61(8)54(84-59(77)85-61)35(4)49(67-79-24-16-17-38-26-39(31-65-30-38)55(73)63-9)33(2)29-60(7,78-12)53(83-58-51(72)46(68(10)11)25-34(3)80-58)36(5)52(37(6)57(76)81-47)82-48(70)20-23-64-21-14-15-22-66-44-28-45-41(27-43(44)62)50(71)42(56(74)75)32-69(45)40-18-19-40/h26-28,30-37,40,46-47,51-54,58,64,66,72H,13-15,18-25,29H2,1-12H3,(H,63,73)(H,74,75)/b67-49+/t33-,34-,35+,36+,37-,46+,47-,51-,52+,53-,54-,58+,60-,61-/m1/s1 | | Synonyms: | macrolone MCX-66 | | Definition date: | 2024-02-16 | | Last modified: | 2024-08-02 | | Release date: | 2024-08-07 | | Identifier: | 1-cyclopropyl-7-[(4-{[3-({(3aR,4R,7R,8S,9S,10R,11R,13R,14E,15S,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-14-[({3-[5-(methylcarbamoyl)pyridin-3-yl]prop-2-yn-1-yl}oxy)imino]-2,6-dioxododecahydro-2H,4H-[1,3]dioxolo[4,5-c]oxacyclotetradecin-8-yl}oxy)-3-oxopropyl]amino}butyl)amino]-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name) |
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 | | A1AIX | | Name: | 13-(2-{[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino}-2-oxoethyl)-9,10-dimethoxy-5,6-dihydro-2H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium | | Formula: | C31 H30 N3 O9 | | SMILES: | [O-][N+](=O)c1ccc(cc1)C(O)C(CO)NC(=O)Cc1c2ccc(OC)c(OC)c2c[n+]2CCc3cc4OCOc4cc3c12 | | InChi: | InChI=1S/C31H29N3O9/c1-40-25-8-7-20-22(13-28(36)32-24(15-35)30(37)17-3-5-19(6-4-17)34(38)39)29-21-12-27-26(42-16-43-27)11-18(21)9-10-33(29)14-23(20)31(25)41-2/h3-8,11-12,14,24,30,35,37H,9-10,13,15-16H2,1-2H3/p+1/t24-,30-/m1/s1 | | Definition date: | 2024-03-26 | | Last modified: | 2024-08-02 | | Release date: | 2024-08-07 | | Identifier: | 13-(2-{[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino}-2-oxoethyl)-9,10-dimethoxy-5,6-dihydro-2H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium |
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 | | WOF | | Name: | 8-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5-(methylamino)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinoline | | Formula: | C23 H29 N7 O6 S | | SMILES: | O=C(O)C1OC(C(O)C(O)C1O)N1CCN(CC1)c1nnnc2c1sc1nc(NC)c3CCCCc3c12 | | InChi: | InChI=1S/C23H29N7O6S/c1-24-19-11-5-3-2-4-10(11)12-13-18(37-21(12)25-19)20(27-28-26-13)29-6-8-30(9-7-29)22-16(33)14(31)15(32)17(36-22)23(34)35/h14-17,22,31-33H,2-9H2,1H3,(H,24,25)(H,34,35)/t14-,15-,16+,17-,22+/m0/s1 | | Definition date: | 2023-10-09 | | Last modified: | 2024-07-19 | | Release date: | 2024-07-24 | | Identifier: | 8-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5-(methylamino)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinoline |
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 | | WUO | | Name: | acyl-phosphatidyl-myo-inositol dimannoside (AcPIM2) | | Formula: | C72 H135 O24 P | | SMILES: | CCCCCCCCCCCCCCCC(=O)OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH]2O[P](O)(=O)OC[CH](COC(=O)CCCCCCCC[CH](C)CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C72H135O24P/c1-5-8-11-14-17-19-21-23-25-27-29-35-41-46-57(75)89-51-55-60(78)62(80)67(85)72(93-55)95-69-65(83)63(81)64(82)68(94-71-66(84)61(79)59(77)54(48-73)92-71)70(69)96-97(86,87)90-50-53(91-58(76)47-42-37-30-28-26-24-22-20-18-15-12-9-6-2)49-88-56(74)45-40-36-32-31-34-39-44-52(4)43-38-33-16-13-10-7-3/h52-55,59-73,77-85H,5-51H2,1-4H3,(H,86,87)/t52-,53-,54-,55-,59-,60-,61+,62+,63+,64+,65-,66+,67+,68-,69-,70+,71-,72-/m1/s1 | | Synonyms: | [(2R)-2-[(10E,13E)-hexadeca-10,13-dienoyl]oxy-3-[[(1S,2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-6-(hexadecanoyloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4,5-tris(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-propyl] (10R)-10-methyloctadecanoate | | Definition date: | 2023-05-18 | | Last modified: | 2024-07-12 | | Release date: | 2024-07-17 | | Identifier: | [(2~{R})-2-hexadecanoyloxy-3-[[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hexadecanoyloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4,5-tris(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-propyl] (10~{R})-10-methyloctadecanoate |
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 | | A1APA | | Name: | cobicistat | | Formula: | C40 H53 N7 O5 S2 | | SMILES: | CC(C)c1nc(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(Cc2ccccc2)CCC(Cc2ccccc2)NC(=O)OCc2cncs2)cs1 | | InChi: | InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1 | | Synonyms: | (1,3-thiazol-5-yl)methyl {(2R,5R)-5-[(2S)-2-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamamido)-4-(morpholin-4-yl)butanamido]-1,6-diphenylhexan-2-yl}carbamate | | Definition date: | 2024-04-20 | | Last modified: | 2024-06-28 | | Release date: | 2024-07-03 | | Identifier: | (1,3-thiazol-5-yl)methyl {(2R,5R)-5-[(2S)-2-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamamido)-4-(morpholin-4-yl)butanamido]-1,6-diphenylhexan-2-yl}carbamate |
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 | | XMU | | Name: | 7-[(1~{S})-1-[[4-(aminomethyl)phenyl]carbonylamino]ethyl]-3-[6-(morpholin-4-ylmethyl)pyridin-3-yl]-1~{H}-indole-2-carboxylic acid | | Formula: | C29 H31 N5 O4 | | SMILES: | C[CH](NC(=O)c1ccc(CN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(CN5CCOCC5)nc4 | | InChi: | InChI=1S/C29H31N5O4/c1-18(32-28(35)20-7-5-19(15-30)6-8-20)23-3-2-4-24-25(27(29(36)37)33-26(23)24)21-9-10-22(31-16-21)17-34-11-13-38-14-12-34/h2-10,16,18,33H,11-15,17,30H2,1H3,(H,32,35)(H,36,37)/t18-/m0/s1 | | Definition date: | 2023-06-08 | | Last modified: | 2024-06-21 | | Release date: | 2024-06-26 | | Identifier: | 7-[(1~{S})-1-[[4-(aminomethyl)phenyl]carbonylamino]ethyl]-3-[6-(morpholin-4-ylmethyl)pyridin-3-yl]-1~{H}-indole-2-carboxylic acid |
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 | | XNE | | Name: | 7-[(1~{S})-1-[4-(aminomethyl)phenyl]carbonyloxyethyl]-3-[6-(morpholin-4-ylmethyl)pyridin-3-yl]-1~{H}-indole-2-carboxylic acid | | Formula: | C29 H30 N4 O5 | | SMILES: | C[CH](OC(=O)c1ccc(CN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(CN5CCOCC5)nc4 | | InChi: | InChI=1S/C29H30N4O5/c1-18(38-29(36)20-7-5-19(15-30)6-8-20)23-3-2-4-24-25(27(28(34)35)32-26(23)24)21-9-10-22(31-16-21)17-33-11-13-37-14-12-33/h2-10,16,18,32H,11-15,17,30H2,1H3,(H,34,35)/t18-/m0/s1 | | Definition date: | 2023-06-08 | | Last modified: | 2024-06-21 | | Release date: | 2024-06-26 | | Identifier: | 7-[(1~{S})-1-[4-(aminomethyl)phenyl]carbonyloxyethyl]-3-[6-(morpholin-4-ylmethyl)pyridin-3-yl]-1~{H}-indole-2-carboxylic acid |
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