| V9M | Name: | (3R)-N-[(1S)-1-carboxy-2-methylpropyl]-N,3,5,5-tetramethylhexan-1-aminium | Formula: | C15 H32 N O2 | SMILES: | C(C(C(C)C)[NH+](CCC(CC(C)(C)C)C)C)(O)=O | InChi: | InChI=1S/C15H31NO2/c1-11(2)13(14(17)18)16(7)9-8-12(3)10-15(4,5)6/h11-13H,8-10H2,1-7H3,(H,17,18)/p+1/t12-,13-/m0/s1 | Definition date: | 2020-07-21 | Last modified: | 2023-11-03 | Release date: | 2020-09-16 | Identifier: | (3R)-N-[(1S)-1-carboxy-2-methylpropyl]-N,3,5,5-tetramethylhexan-1-aminium |
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| YJF | Name: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-(phenylsulfonyl)-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-oxane-3,4,5-triol | Formula: | C20 H27 N3 O11 S2 | SMILES: | OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)[S](=O)(=O)c4ccccc4)[CH](O)[CH](O)[CH]1O | InChi: | InChI=1S/C20H27N3O11S2/c24-7-10-14(26)13(23-6-12(21-22-23)36(31,32)9-4-2-1-3-5-9)16(28)19(33-10)35-20-18(30)17(29)15(27)11(8-25)34-20/h1-6,10-11,13-20,24-30H,7-8H2/t10-,11-,13+,14+,15-,16-,17+,18-,19+,20+/m1/s1 | Definition date: | 2023-06-19 | Last modified: | 2023-11-03 | Release date: | 2023-11-08 | Identifier: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-(phenylsulfonyl)-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-oxane-3,4,5-triol |
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| YJO | Name: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[oxidanyl(phenyl)-$l^{3}-sulfanyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-oxane-3,4,5-triol | Formula: | C20 H28 N3 O10 S2 | SMILES: | OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)[S+](O)c4ccccc4)[CH](O)[CH](O)[CH]1O | InChi: | InChI=1S/C20H28N3O10S2/c24-7-10-14(26)13(23-6-12(21-22-23)35(31)9-4-2-1-3-5-9)16(28)19(32-10)34-20-18(30)17(29)15(27)11(8-25)33-20/h1-6,10-11,13-20,24-31H,7-8H2/q+1/t10-,11-,13+,14+,15-,16-,17+,18-,19+,20+,35-/m1/s1 | Definition date: | 2023-06-19 | Last modified: | 2023-11-03 | Release date: | 2023-11-08 | Identifier: | [1-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-3,5-bis(oxidanyl)oxan-4-yl]-1,2,3-triazol-4-yl]-oxidanyl-phenyl-sulfanium |
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| VOU | Name: | (4S)-8-{2-[3-oxo-3-(pyrrolidin-1-yl)propoxy]phenoxy}indolizine-2-carbonitrile | Formula: | C22 H21 N3 O3 | SMILES: | O=C(CCOc1ccccc1Oc1cccn2cc(C#N)cc21)N1CCCC1 | InChi: | InChI=1S/C22H21N3O3/c23-15-17-14-18-19(8-5-12-25(18)16-17)28-21-7-2-1-6-20(21)27-13-9-22(26)24-10-3-4-11-24/h1-2,5-8,12,14,16H,3-4,9-11,13H2 | Definition date: | 2023-09-14 | Last modified: | 2023-11-03 | Release date: | 2023-11-08 | Identifier: | (4S)-8-{2-[3-oxo-3-(pyrrolidin-1-yl)propoxy]phenoxy}indolizine-2-carbonitrile |
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| VP2 | Name: | 3-(2-{[(4R)-2-cyanoindolizin-8-yl]oxy}phenoxy)-N-(2,2-difluoroethyl)propanamide | Formula: | C20 H17 F2 N3 O3 | SMILES: | FC(F)CNC(=O)CCOc1ccccc1Oc1cccn2cc(cc12)C#N | InChi: | InChI=1S/C20H17F2N3O3/c21-19(22)12-24-20(26)7-9-27-17-4-1-2-5-18(17)28-16-6-3-8-25-13-14(11-23)10-15(16)25/h1-6,8,10,13,19H,7,9,12H2,(H,24,26) | Definition date: | 2023-09-14 | Last modified: | 2023-11-03 | Release date: | 2023-11-08 | Identifier: | 3-(2-{[(4R)-2-cyanoindolizin-8-yl]oxy}phenoxy)-N-(2,2-difluoroethyl)propanamide |
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| RZF | Name: | 2-[(3'S)-6-chloro-1'-(6-chloroisoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide | Formula: | C24 H20 Cl2 N4 O3 | SMILES: | Clc1cc2c(cc1)cncc2N1CCC2(CN(CC(=O)NC)C(=O)c3ccc(Cl)cc32)C1=O | InChi: | InChI=1S/C24H20Cl2N4O3/c1-27-21(31)12-29-13-24(19-9-16(26)4-5-17(19)22(29)32)6-7-30(23(24)33)20-11-28-10-14-2-3-15(25)8-18(14)20/h2-5,8-11H,6-7,12-13H2,1H3,(H,27,31)/t24-/m1/s1 | Definition date: | 2023-08-22 | Last modified: | 2023-11-03 | Release date: | 2023-11-08 | Identifier: | 2-[(3'S)-6-chloro-1'-(6-chloroisoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide |
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| Z3E | Name: | O-benzyl-L-threonine | Formula: | C11 H15 N O3 | SMILES: | O=C(O)C(N)C(OCc1ccccc1)C | InChi: | InChI=1S/C11H15NO3/c1-8(10(12)11(13)14)15-7-9-5-3-2-4-6-9/h2-6,8,10H,7,12H2,1H3,(H,13,14)/t8-,10+/m1/s1 | Definition date: | 2010-10-27 | Last modified: | 2023-11-03 | Identifier: | O-benzyl-L-threonine |
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| VPB | Name: | (4S)-8-{2-[3-(morpholin-4-yl)-3-oxopropoxy]phenoxy}indolizine-2-carbonitrile | Formula: | C22 H21 N3 O4 | SMILES: | O=C(CCOc1ccccc1Oc1cccn2cc(C#N)cc21)N1CCOCC1 | InChi: | InChI=1S/C22H21N3O4/c23-15-17-14-18-19(6-3-8-25(18)16-17)29-21-5-2-1-4-20(21)28-11-7-22(26)24-9-12-27-13-10-24/h1-6,8,14,16H,7,9-13H2 | Definition date: | 2023-09-14 | Last modified: | 2023-11-03 | Release date: | 2023-11-08 | Identifier: | (4S)-8-{2-[3-(morpholin-4-yl)-3-oxopropoxy]phenoxy}indolizine-2-carbonitrile |
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| HAO | Name: | {[3-(hydrazinocarbonyl)-4-methoxyphenyl]amino}(oxo)acetic acid | Formula: | C10 H11 N3 O5 | SMILES: | O=C(O)C(=O)Nc1ccc(OC)c(C(=O)NN)c1 | InChi: | InChI=1S/C10H11N3O5/c1-18-7-3-2-5(12-9(15)10(16)17)4-6(7)8(14)13-11/h2-4H,11H2,1H3,(H,12,15)(H,13,14)(H,16,17) | Definition date: | 2010-07-01 | Last modified: | 2023-11-03 | Identifier: | {[3-(hydrazinylcarbonyl)-4-methoxyphenyl]amino}(oxo)acetic acid |
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| UU4 | Name: | (2S)-2-amino-4-(L-serylamino)butanoic acid | Formula: | C7 H15 N3 O4 | SMILES: | O=C(NCCC(C(=O)O)N)C(N)CO | InChi: | InChI=1S/C7H15N3O4/c8-4(7(13)14)1-2-10-6(12)5(9)3-11/h4-5,11H,1-3,8-9H2,(H,10,12)(H,13,14)/t4-,5-/m0/s1 | Definition date: | 2012-11-14 | Last modified: | 2023-11-03 | Release date: | 2013-08-21 | Identifier: | (2S)-2-amino-4-(L-serylamino)butanoic acid |
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| Y1Y | Name: | 3-amino-2,3-dideoxy-5-O-(5-methylthiophene-2-carbonyl)-D-erythro-pentonic acid | Formula: | C11 H15 N O5 S | SMILES: | Cc1sc(cc1)C(=O)OCC(C(N)CC(O)=O)O | InChi: | InChI=1S/C11H15NO5S/c1-6-2-3-9(18-6)11(16)17-5-8(13)7(12)4-10(14)15/h2-3,7-8,13H,4-5,12H2,1H3,(H,14,15)/t7-,8+/m0/s1 | Definition date: | 2020-06-02 | Last modified: | 2023-11-03 | Release date: | 2021-06-02 | Identifier: | 3-amino-2,3-dideoxy-5-O-(5-methylthiophene-2-carbonyl)-D-erythro-pentonic acid |
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| RZU | Name: | 1-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylcyclopropane-1-carboxamide | Formula: | C26 H23 Cl N4 O3 | SMILES: | CNC(=O)C1(CC1)N1CC2(CCN(C2=O)c2cncc3ccccc32)c2cc(Cl)ccc2C1=O | InChi: | InChI=1S/C26H23ClN4O3/c1-28-23(33)26(8-9-26)31-15-25(20-12-17(27)6-7-19(20)22(31)32)10-11-30(24(25)34)21-14-29-13-16-4-2-3-5-18(16)21/h2-7,12-14H,8-11,15H2,1H3,(H,28,33)/t25-/m1/s1 | Definition date: | 2023-08-22 | Last modified: | 2023-11-03 | Release date: | 2023-11-08 | Identifier: | 1-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylcyclopropane-1-carboxamide |
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| VQ0 | Name: | 3-chloro-5-{4-chloro-2-[2-(5-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}benzonitrile | Formula: | C19 H12 Cl3 N3 O4 | SMILES: | N#Cc1cc(cc(Cl)c1)Oc1ccc(Cl)cc1OCCN1C=C(Cl)C(=O)NC1=O | InChi: | InChI=1S/C19H12Cl3N3O4/c20-12-1-2-16(29-14-6-11(9-23)5-13(21)7-14)17(8-12)28-4-3-25-10-15(22)18(26)24-19(25)27/h1-2,5-8,10H,3-4H2,(H,24,26,27) | Definition date: | 2023-09-15 | Last modified: | 2023-11-03 | Release date: | 2023-11-08 | Identifier: | 3-chloro-5-{4-chloro-2-[2-(5-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}benzonitrile |
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| WPA | Name: | (betaR)-beta-methoxy-L-phenylalanine | Formula: | C10 H13 N O3 | SMILES: | O=C(O)C(N)C(OC)c1ccccc1 | InChi: | InChI=1S/C10H13NO3/c1-14-9(8(11)10(12)13)7-5-3-2-4-6-7/h2-6,8-9H,11H2,1H3,(H,12,13)/t8-,9+/m0/s1 | Definition date: | 2013-06-18 | Last modified: | 2023-11-03 | Release date: | 2013-09-18 | Identifier: | (betaR)-beta-methoxy-L-phenylalanine |
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| VQK | Name: | N-(3-{2-[5-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}phenyl)prop-2-enamide | Formula: | C24 H18 Cl2 N2 O3 | SMILES: | Clc1cc(OCCc2cccc(NC(=O)C=C)c2)c(Oc2cc(C#N)cc(Cl)c2)cc1 | InChi: | InChI=1S/C24H18Cl2N2O3/c1-2-24(29)28-20-5-3-4-16(11-20)8-9-30-23-14-18(25)6-7-22(23)31-21-12-17(15-27)10-19(26)13-21/h2-7,10-14H,1,8-9H2,(H,28,29) | Definition date: | 2023-09-15 | Last modified: | 2023-11-03 | Release date: | 2023-11-08 | Identifier: | N-(3-{2-[5-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}phenyl)prop-2-enamide |
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| S0X | Name: | 2-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-(cyclopropylmethyl)acetamide | Formula: | C27 H27 Cl N4 O2 | SMILES: | Clc1ccc2CN(CC3(CCN(C3=O)c3cncc4ccccc43)c2c1)CC(=O)NCC1CC1 | InChi: | InChI=1S/C27H27ClN4O2/c28-21-8-7-20-15-31(16-25(33)30-12-18-5-6-18)17-27(23(20)11-21)9-10-32(26(27)34)24-14-29-13-19-3-1-2-4-22(19)24/h1-4,7-8,11,13-14,18H,5-6,9-10,12,15-17H2,(H,30,33)/t27-/m1/s1 | Definition date: | 2023-08-22 | Last modified: | 2023-11-03 | Release date: | 2023-11-08 | Identifier: | 2-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-(cyclopropylmethyl)acetamide |
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| VQT | Name: | (4M)-4-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine | Formula: | C29 H29 Cl F3 N7 O S | SMILES: | FC1CC2(CCCN2C1)COc1nc2c(F)c(c3ccc(F)c4sc(N)nc34)c(Cl)cc2c(n1)N1CC2CCC(N2)C1 | InChi: | InChI=1S/C29H29ClF3N7OS/c30-19-8-18-23(22(33)21(19)17-4-5-20(32)25-24(17)36-27(34)42-25)37-28(38-26(18)39-11-15-2-3-16(12-39)35-15)41-13-29-6-1-7-40(29)10-14(31)9-29/h4-5,8,14-16,35H,1-3,6-7,9-13H2,(H2,34,36)/t14-,15-,16+,29+/m1/s1 | Definition date: | 2023-09-15 | Last modified: | 2023-11-03 | Release date: | 2023-11-08 | Identifier: | (4M)-4-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine |
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| VR0 | Name: | N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithine | Formula: | C8 H17 N5 O3 | SMILES: | O=C(O)C(N)CCCNC(=[N@H])NC(=O)NC | InChi: | InChI=1S/C8H17N5O3/c1-11-8(16)13-7(10)12-4-2-3-5(9)6(14)15/h5H,2-4,9H2,1H3,(H,14,15)(H4,10,11,12,13,16)/t5-/m0/s1 | Definition date: | 2010-11-01 | Last modified: | 2023-11-03 | Identifier: | N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithine |
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| VR5 | Name: | (4P)-2-amino-4-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-6-(trifluoromethyl)quinazolin-7-yl}-7-fluoro-1-benzothiophene-3-carbonitrile | Formula: | C32 H29 F6 N7 O S | SMILES: | FC(F)(F)c1cc2c(nc(OCC34CCCN4CC(F)C3)nc2c(F)c1c1ccc(F)c2sc(N)c(C#N)c12)N1CC2CCC(N2)C1 | InChi: | InChI=1S/C32H29F6N7OS/c33-15-9-31(6-1-7-45(31)11-15)14-46-30-42-26-19(29(43-30)44-12-16-2-3-17(13-44)41-16)8-21(32(36,37)38)24(25(26)35)18-4-5-22(34)27-23(18)20(10-39)28(40)47-27/h4-5,8,15-17,41H,1-3,6-7,9,11-14,40H2/t15-,16-,17+,31+/m1/s1 | Definition date: | 2023-09-15 | Last modified: | 2023-11-03 | Release date: | 2023-11-08 | Identifier: | (4P)-2-amino-4-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-6-(trifluoromethyl)quinazolin-7-yl}-7-fluoro-1-benzothiophene-3-carbonitrile |
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| VR9 | Name: | N-[2-(5-chloro-2-{[(4R)-2-cyanoindolizin-8-yl]oxy}phenoxy)ethyl]-N-methylpropanamide | Formula: | C21 H20 Cl N3 O3 | SMILES: | CCC(=O)N(C)CCOc1cc(Cl)ccc1Oc1cccn2cc(cc12)C#N | InChi: | InChI=1S/C21H20ClN3O3/c1-3-21(26)24(2)9-10-27-20-12-16(22)6-7-19(20)28-18-5-4-8-25-14-15(13-23)11-17(18)25/h4-8,11-12,14H,3,9-10H2,1-2H3 | Definition date: | 2023-09-15 | Last modified: | 2023-11-03 | Release date: | 2023-11-08 | Identifier: | N-[2-(5-chloro-2-{[(4R)-2-cyanoindolizin-8-yl]oxy}phenoxy)ethyl]-N-methylpropanamide |
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| VRF | Name: | N-(2-{2-[(6-cyanonaphthalen-1-yl)oxy]phenoxy}ethyl)-N-methylprop-2-enamide | Formula: | C23 H20 N2 O3 | SMILES: | C=CC(=O)N(C)CCOc1ccccc1Oc1cccc2cc(C#N)ccc21 | InChi: | InChI=1S/C23H20N2O3/c1-3-23(26)25(2)13-14-27-21-8-4-5-9-22(21)28-20-10-6-7-18-15-17(16-24)11-12-19(18)20/h3-12,15H,1,13-14H2,2H3 | Definition date: | 2023-09-15 | Last modified: | 2023-11-03 | Release date: | 2023-11-08 | Identifier: | N-(2-{2-[(6-cyanonaphthalen-1-yl)oxy]phenoxy}ethyl)-N-methylprop-2-enamide |
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| S1L | Name: | (4S)-6-chloro-N-(isoquinolin-4-yl)-2-{2-[3-(morpholin-4-yl)anilino]-2-oxoethyl}-1,2,3,4-tetrahydroisoquinoline-4-carboxamide | Formula: | C31 H30 Cl N5 O3 | SMILES: | Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc43)c2c1)CC(=O)Nc1cc(ccc1)N1CCOCC1 | InChi: | InChI=1S/C31H30ClN5O3/c32-23-9-8-22-18-36(20-30(38)34-24-5-3-6-25(15-24)37-10-12-40-13-11-37)19-28(27(22)14-23)31(39)35-29-17-33-16-21-4-1-2-7-26(21)29/h1-9,14-17,28H,10-13,18-20H2,(H,34,38)(H,35,39)/t28-/m1/s1 | Definition date: | 2023-08-22 | Last modified: | 2023-11-03 | Release date: | 2023-11-08 | Identifier: | (4S)-6-chloro-N-(isoquinolin-4-yl)-2-{2-[3-(morpholin-4-yl)anilino]-2-oxoethyl}-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
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| HCL | Name: | (2S)-2-azanyl-2-[2-chloranyl-3,5-bis(oxidanyl)phenyl]ethanoic acid | Formula: | C8 H8 Cl N O4 | SMILES: | N[CH](C(O)=O)c1cc(O)cc(O)c1Cl | InChi: | InChI=1S/C8H8ClNO4/c9-6-4(7(10)8(13)14)1-3(11)2-5(6)12/h1-2,7,11-12H,10H2,(H,13,14)/t7-/m0/s1 | Definition date: | 2012-03-05 | Last modified: | 2023-11-03 | Identifier: | (2S)-2-azanyl-2-[2-chloranyl-3,5-bis(oxidanyl)phenyl]ethanoic acid |
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| Z7Z | Name: | biphenyl-4-carboxylic acid | Formula: | C13 H10 O2 | SMILES: | O=C(O)c2ccc(c1ccccc1)cc2 | InChi: | InChI=1S/C13H10O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,14,15) | Definition date: | 2012-12-17 | Last modified: | 2023-11-03 | Release date: | 2021-09-01 | Identifier: | biphenyl-4-carboxylic acid |
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| S1U | Name: | (4S)-6-chloro-2-{2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl}-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide | Formula: | C33 H35 Cl N6 O2 | SMILES: | CCN1CCN(CC1)c1ccc(NC(=O)CN2Cc3ccc(Cl)cc3C(C2)C(=O)Nc2cncc3ccccc32)cc1 | InChi: | InChI=1S/C33H35ClN6O2/c1-2-38-13-15-40(16-14-38)27-11-9-26(10-12-27)36-32(41)22-39-20-24-7-8-25(34)17-29(24)30(21-39)33(42)37-31-19-35-18-23-5-3-4-6-28(23)31/h3-12,17-19,30H,2,13-16,20-22H2,1H3,(H,36,41)(H,37,42)/t30-/m1/s1 | Definition date: | 2023-08-22 | Last modified: | 2023-11-03 | Release date: | 2023-11-08 | Identifier: | (4S)-6-chloro-2-{2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl}-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
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