 | | BUR | | Name: | 1-[2-(2-tert-butylphenoxy)pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea | | Formula: | C23 H22 F3 N3 O3 | | SMILES: | FC(F)(F)Oc1ccc(cc1)NC(=O)Nc3cccnc3Oc2c(cccc2)C(C)(C)C | | InChi: | InChI=1S/C23H22F3N3O3/c1-22(2,3)17-7-4-5-9-19(17)31-20-18(8-6-14-27-20)29-21(30)28-15-10-12-16(13-11-15)32-23(24,25)26/h4-14H,1-3H3,(H2,28,29,30) | | Definition date: | 2015-01-22 | | Last modified: | 2015-03-27 | | Release date: | 2015-04-01 | | Identifier: | 1-[2-(2-tert-butylphenoxy)pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea |
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 | | SI5 | | Name: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine | | Formula: | C17 H18 F2 N4 O S | | SMILES: | Fc1ccc(c(F)c1)C42N=C(SCC4CC(OC2)c3cn(nc3)C)N | | InChi: | InChI=1S/C17H18F2N4OS/c1-23-7-10(6-21-23)15-4-11-8-25-16(20)22-17(11,9-24-15)13-3-2-12(18)5-14(13)19/h2-3,5-7,11,15H,4,8-9H2,1H3,(H2,20,22)/t11-,15+,17-/m0/s1 | | Definition date: | 2015-01-26 | | Last modified: | 2015-03-27 | | Release date: | 2015-04-01 | | Identifier: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine |
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 | | T6K | | Name: | (2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxotetrahydro-2H-pyran-2-yl {(2R,3S,5R)-3-hydroxy-5-[(5R)-5-methyl-2,4-dioxotetrahydropyrimidin-1(2H)-yl]tetrahydrofuran-2-yl}methyl dihydrogen diphosphate | | Formula: | C16 H26 N2 O15 P2 | | SMILES: | C3(C(OC(OP(O)(OP(OCC1OC(CC1O)N2C(NC(C(C2)C)=O)=O)(=O)O)=O)C(O)C3O)C)=O | | InChi: | InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h6-10,12-13,15,19,21-22H,3-5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t6-,7-,8+,9-,10-,12+,13-,15-/m1/s1 | | Definition date: | 2015-03-18 | | Last modified: | 2015-03-27 | | Release date: | 2015-04-01 | | Identifier: | (2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxotetrahydro-2H-pyran-2-yl {(2R,3S,5R)-3-hydroxy-5-[(5R)-5-methyl-2,4-dioxotetrahydropyrimidin-1(2H)-yl]tetrahydrofuran-2-yl}methyl dihydrogen diphosphate (non-preferred name) |
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 | | 2ID | | Name: | [(1R,2S,4S,5S)-4-[2-iodo-6-(methylamino)-9H-purin-9-yl]-2-(phosphonooxy)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate | | Formula: | C13 H18 I N5 O8 P2 | | SMILES: | O=P(O)(O)OC3CC(n1c2nc(I)nc(c2nc1)NC)C4CC34COP(=O)(O)O | | InChi: | InChI=1S/C13H18IN5O8P2/c1-15-10-9-11(18-12(14)17-10)19(5-16-9)7-2-8(27-29(23,24)25)13(3-6(7)13)4-26-28(20,21)22/h5-8H,2-4H2,1H3,(H,15,17,18)(H2,20,21,22)(H2,23,24,25)/t6-,7+,8+,13+/m1/s1 | | Definition date: | 2015-01-22 | | Last modified: | 2015-03-27 | | Release date: | 2015-04-01 | | Identifier: | [(1R,2S,4S,5S)-4-[2-iodo-6-(methylamino)-9H-purin-9-yl]-2-(phosphonooxy)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate |
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 | | 2K6 | | Name: | (3R)-3-(4-methoxyphenyl)-5-oxohexanenitrile | | Formula: | C13 H15 N O2 | | SMILES: | O=C(C)CC(c1ccc(OC)cc1)CC#N | | InChi: | InChI=1S/C13H15NO2/c1-10(15)9-12(7-8-14)11-3-5-13(16-2)6-4-11/h3-6,12H,7,9H2,1-2H3/t12-/m1/s1 | | Definition date: | 2014-04-08 | | Last modified: | 2015-03-27 | | Release date: | 2015-04-01 | | Identifier: | (3R)-3-(4-methoxyphenyl)-5-oxohexanenitrile |
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 | | 1FS | | Name: | 2,2'-[(4-chlorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile) | | Formula: | C20 H9 Cl N4 O6 | | SMILES: | Clc3cc(Oc1ccc([N+]([O-])=O)cc1C#N)c(Oc2ccc([N+]([O-])=O)cc2C#N)cc3 | | InChi: | InChI=1S/C20H9ClN4O6/c21-14-1-4-19(30-17-5-2-15(24(26)27)7-12(17)10-22)20(9-14)31-18-6-3-16(25(28)29)8-13(18)11-23/h1-9H | | Definition date: | 2013-01-17 | | Last modified: | 2015-03-27 | | Release date: | 2015-04-01 | | Identifier: | 2,2'-[(4-chlorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile) |
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 | | LA4 | | Name: | beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose | | Formula: | C24 H42 O21 | | SMILES: | C1(C(C(O)C(OC1OC2C(C(OC(C2O)CO)OC3C(C(OC(C3O)CO)OC4C(C(OC(C4O)CO)O)O)O)O)CO)O)O | | InChi: | InChI=1S/C24H42O21/c25-1-5-9(29)13(33)14(34)22(40-5)44-19-11(31)7(3-27)42-24(16(19)36)45-20-12(32)8(4-28)41-23(17(20)37)43-18-10(30)6(2-26)39-21(38)15(18)35/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14-,15-,16-,17-,18+,19+,20+,21-,22+,23+,24+/m1/s1 | | Definition date: | 2014-07-14 | | Last modified: | 2015-03-25 | | Release date: | 2015-03-18 | | Identifier: | beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose |
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 | | LA5 | | Name: | beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose | | Formula: | C30 H52 O26 | | SMILES: | C1(C(C(C(C(O1)CO)O)O)O)OC5C(C(OC(OC2C(C(OC(C2O)OC4C(C(OC(OC3C(C(OC(O)C3O)CO)O)C4O)CO)O)CO)O)C5O)CO)O | | InChi: | InChI=1S/C30H52O26/c31-1-6-11(36)16(41)17(42)27(49-6)54-23-13(38)8(3-33)51-29(19(23)44)56-25-15(40)10(5-35)52-30(21(25)46)55-24-14(39)9(4-34)50-28(20(24)45)53-22-12(37)7(2-32)48-26(47)18(22)43/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20-,21-,22+,23+,24+,25+,26-,27+,28+,29+,30+/m1/s1 | | Definition date: | 2014-07-17 | | Last modified: | 2015-03-25 | | Release date: | 2015-03-18 | | Identifier: | beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose |
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 | | 39N | | Name: | beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose | | Formula: | C18 H32 O16 | | SMILES: | C1(C(C(O)C(CO)OC1OC2C(C(OC(C2O)CO)OC3C(C(OC(C3O)CO)O)O)O)O)O | | InChi: | InChI=1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16-,17+,18+/m1/s1 | | Definition date: | 2014-07-11 | | Last modified: | 2015-03-25 | | Release date: | 2015-03-18 | | Identifier: | beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose |
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 | | 3B7 | | Name: | beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose | | Formula: | C36 H62 O31 | | SMILES: | O(C1C(O)C(O)C(C(O1)CO)O)C6C(C(OC(OC5C(C(OC(OC4C(C(OC(OC3C(C(OC(OC2C(C(OC(O)C2O)CO)O)C3O)CO)O)C4O)CO)O)C5O)CO)O)C6O)CO)O | | InChi: | InChI=1S/C36H62O31/c37-1-7-13(43)19(49)20(50)32(58-7)64-27-15(45)9(3-39)60-34(22(27)52)66-29-17(47)11(5-41)62-36(24(29)54)67-30-18(48)12(6-42)61-35(25(30)55)65-28-16(46)10(4-40)59-33(23(28)53)63-26-14(44)8(2-38)57-31(56)21(26)51/h7-56H,1-6H2/t7-,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+,34+,35+,36+/m1/s1 | | Definition date: | 2014-07-17 | | Last modified: | 2015-03-25 | | Release date: | 2015-03-18 | | Identifier: | beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose |
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 | | XX9 | | Name: | N-benzyl-N-(3-tert-butyl-4-hydroxyphenyl)-2,6-dichloro-4-(dimethylamino)benzamide | | Formula: | C26 H28 Cl2 N2 O2 | | SMILES: | O=C(c1c(Cl)cc(cc1Cl)N(C)C)N(c2cc(c(O)cc2)C(C)(C)C)Cc3ccccc3 | | InChi: | InChI=1S/C26H28Cl2N2O2/c1-26(2,3)20-13-18(11-12-23(20)31)30(16-17-9-7-6-8-10-17)25(32)24-21(27)14-19(29(4)5)15-22(24)28/h6-15,31H,16H2,1-5H3 | | Definition date: | 2014-01-24 | | Last modified: | 2015-03-20 | | Release date: | 2015-03-25 | | Identifier: | N-benzyl-N-(3-tert-butyl-4-hydroxyphenyl)-2,6-dichloro-4-(dimethylamino)benzamide |
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 | | LDU | | Name: | DIDEOXY-IMINO-LYXITOL | | Formula: | C5 H11 N O3 | | SMILES: | OC[CH]1NC[CH](O)[CH]1O | | InChi: | InChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4-,5+/m1/s1 | | Definition date: | 2015-03-17 | | Last modified: | 2015-03-20 | | Release date: | 2015-03-25 | | Identifier: | (2R,3S,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol |
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 | | M40 | | Name: | (1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | | Formula: | C24 H35 N3 O8 S | | SMILES: | O=C(OCc1ccccc1)NC(C(=O)NC(CC2C(=O)NCC2)C(O)S(=O)(=O)O)CC3CCCCC3 | | InChi: | InChI=1S/C24H35N3O8S/c28-21-18(11-12-25-21)14-20(23(30)36(32,33)34)26-22(29)19(13-16-7-3-1-4-8-16)27-24(31)35-15-17-9-5-2-6-10-17/h2,5-6,9-10,16,18-20,23,30H,1,3-4,7-8,11-15H2,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t18-,19?,20?,23?/m0/s1 | | Definition date: | 2014-12-18 | | Last modified: | 2015-03-20 | | Release date: | 2015-03-25 | | Identifier: | (1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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 | | MRZ | | Name: | piperidine-1-carboximidamide | | Formula: | C6 H13 N3 | | SMILES: | [N@H]=C(N)N1CCCCC1 | | InChi: | InChI=1S/C6H13N3/c7-6(8)9-4-2-1-3-5-9/h1-5H2,(H3,7,8) | | Definition date: | 2014-12-08 | | Last modified: | 2015-03-20 | | Release date: | 2015-03-25 | | Identifier: | piperidine-1-carboximidamide |
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 | | 3WD | | Name: | 2-methyl-L-alanyl-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino}propyl]pyrrolidin-1-yl}-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide | | Formula: | C39 H62 N6 O6 S | | SMILES: | O=C(NC(c1nccs1)Cc2ccccc2)C(C)C(OC)C3N(C(=O)CC(OC)C(N(C(=O)C(NC(=O)C(N)(C)C)C(C)C)C)C(C)CC)CCC3 | | InChi: | InChI=1S/C39H62N6O6S/c1-11-25(4)33(44(8)37(48)32(24(2)3)43-38(49)39(6,7)40)30(50-9)23-31(46)45-20-15-18-29(45)34(51-10)26(5)35(47)42-28(36-41-19-21-52-36)22-27-16-13-12-14-17-27/h12-14,16-17,19,21,24-26,28-30,32-34H,11,15,18,20,22-23,40H2,1-10H3,(H,42,47)(H,43,49)/t25-,26+,28-,29-,30+,32-,33-,34+/m0/s1 | | Definition date: | 2014-12-01 | | Last modified: | 2015-03-20 | | Release date: | 2015-03-25 | | Identifier: | 2-methyl-L-alanyl-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino}propyl]pyrrolidin-1-yl}-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide |
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 | | 3WV | | Name: | N,2-dimethyl-L-alanyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide | | Formula: | C38 H63 N5 O8 | | SMILES: | O=C(N2C(C(OC)C(C(=O)NC(C(=O)O)Cc1ccccc1)C)CCC2)CC(OC)C(N(C(=O)C(NC(=O)C(NC)(C)C)C(C)C)C)C(C)CC | | InChi: | InChI=1S/C38H63N5O8/c1-12-24(4)32(42(9)35(46)31(23(2)3)41-37(49)38(6,7)39-8)29(50-10)22-30(44)43-20-16-19-28(43)33(51-11)25(5)34(45)40-27(36(47)48)21-26-17-14-13-15-18-26/h13-15,17-18,23-25,27-29,31-33,39H,12,16,19-22H2,1-11H3,(H,40,45)(H,41,49)(H,47,48)/t24-,25+,27-,28-,29+,31-,32-,33+/m0/s1 | | Definition date: | 2014-12-01 | | Last modified: | 2015-03-20 | | Release date: | 2015-03-25 | | Identifier: | N,2-dimethyl-L-alanyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide |
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 | | 3WW | | Name: | (1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethanamine | | Formula: | C11 H12 N2 S | | SMILES: | n1ccsc1C(N)Cc2ccccc2 | | InChi: | InChI=1S/C11H12N2S/c12-10(11-13-6-7-14-11)8-9-4-2-1-3-5-9/h1-7,10H,8,12H2/t10-/m0/s1 | | Definition date: | 2014-12-01 | | Last modified: | 2015-03-20 | | Release date: | 2015-03-25 | | Identifier: | (1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethanamine |
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 | | 3WY | | Name: | 2-methyl-L-prolyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide | | Formula: | C39 H63 N5 O8 | | SMILES: | O=C(N2C(C(OC)C(C(=O)NC(C(=O)O)Cc1ccccc1)C)CCC2)CC(OC)C(N(C(=O)C(NC(=O)C3(NCCC3)C)C(C)C)C)C(C)CC | | InChi: | InChI=1S/C39H63N5O8/c1-10-25(4)33(43(7)36(47)32(24(2)3)42-38(50)39(6)19-15-20-40-39)30(51-8)23-31(45)44-21-14-18-29(44)34(52-9)26(5)35(46)41-28(37(48)49)22-27-16-12-11-13-17-27/h11-13,16-17,24-26,28-30,32-34,40H,10,14-15,18-23H2,1-9H3,(H,41,46)(H,42,50)(H,48,49)/t25-,26+,28-,29-,30+,32-,33-,34+,39-/m0/s1 | | Definition date: | 2014-12-01 | | Last modified: | 2015-03-20 | | Release date: | 2015-03-25 | | Identifier: | 2-methyl-L-prolyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide |
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 | | 3WZ | | Name: | 2-methyl-L-alanyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide | | Formula: | C37 H61 N5 O8 | | SMILES: | O=C(N2C(C(OC)C(C(=O)NC(C(=O)O)Cc1ccccc1)C)CCC2)CC(OC)C(N(C(=O)C(NC(=O)C(N)(C)C)C(C)C)C)C(C)CC | | InChi: | InChI=1S/C37H61N5O8/c1-11-23(4)31(41(8)34(45)30(22(2)3)40-36(48)37(6,7)38)28(49-9)21-29(43)42-19-15-18-27(42)32(50-10)24(5)33(44)39-26(35(46)47)20-25-16-13-12-14-17-25/h12-14,16-17,22-24,26-28,30-32H,11,15,18-21,38H2,1-10H3,(H,39,44)(H,40,48)(H,46,47)/t23-,24+,26-,27-,28+,30-,31-,32+/m0/s1 | | Definition date: | 2014-12-01 | | Last modified: | 2015-03-20 | | Release date: | 2015-03-25 | | Identifier: | 2-methyl-L-alanyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide |
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 | | 3Z7 | | Name: | 4-bromo-2-methoxyphenol | | Formula: | C7 H7 Br O2 | | SMILES: | Brc1cc(OC)c(O)cc1 | | InChi: | InChI=1S/C7H7BrO2/c1-10-7-4-5(8)2-3-6(7)9/h2-4,9H,1H3 | | Definition date: | 2014-12-11 | | Last modified: | 2015-03-20 | | Release date: | 2015-03-25 | | Identifier: | 4-bromo-2-methoxyphenol |
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 | | 3Z8 | | Name: | 7-chloro-3,4-dihydroisoquinolin-1(2H)-one | | Formula: | C9 H8 Cl N O | | SMILES: | Clc2ccc1c(C(=O)NCC1)c2 | | InChi: | InChI=1S/C9H8ClNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-2,5H,3-4H2,(H,11,12) | | Definition date: | 2014-12-11 | | Last modified: | 2015-03-20 | | Release date: | 2015-03-25 | | Identifier: | 7-chloro-3,4-dihydroisoquinolin-1(2H)-one |
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 | | 3Z9 | | Name: | methyl {3-[(2R)-1-{(2R)-2-(3,4-dimethoxyphenyl)-2-[(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]acetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}carbamate | | Formula: | C34 H40 N4 O8 S | | SMILES: | O=C(N2C(c1c(ccc(NC(=O)OC)c1)S(=O)(=O)C(C)C)CCC2)C(c3ccc(OC)c(OC)c3)Nc5cc4C(=O)NCCc4cc5 | | InChi: | InChI=1S/C34H40N4O8S/c1-20(2)47(42,43)30-13-11-24(37-34(41)46-5)19-26(30)27-7-6-16-38(27)33(40)31(22-9-12-28(44-3)29(17-22)45-4)36-23-10-8-21-14-15-35-32(39)25(21)18-23/h8-13,17-20,27,31,36H,6-7,14-16H2,1-5H3,(H,35,39)(H,37,41)/t27-,31-/m1/s1 | | Definition date: | 2014-12-11 | | Last modified: | 2015-03-20 | | Release date: | 2015-03-25 | | Identifier: | methyl {3-[(2R)-1-{(2R)-2-(3,4-dimethoxyphenyl)-2-[(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]acetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}carbamate |
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 | | 3ZB | | Name: | 5-chloro-1H-indole-2-carboxylic acid | | Formula: | C9 H6 Cl N O2 | | SMILES: | O=C(O)c2cc1cc(Cl)ccc1n2 | | InChi: | InChI=1S/C9H6ClNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13) | | Definition date: | 2014-12-11 | | Last modified: | 2015-03-20 | | Release date: | 2015-03-25 | | Identifier: | 5-chloro-1H-indole-2-carboxylic acid |
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 | | 3ZJ | | Name: | N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide | | Formula: | C27 H39 N3 O6 S | | SMILES: | O=S(=O)(NC2C(CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C)CNC2)Cc3ccccc3 | | InChi: | InChI=1S/C27H39N3O6S/c1-20(2)30(27(31)22-11-12-25(35-4)26(15-22)36-14-8-13-34-3)18-23-16-28-17-24(23)29-37(32,33)19-21-9-6-5-7-10-21/h5-7,9-12,15,20,23-24,28-29H,8,13-14,16-19H2,1-4H3/t23-,24+/m0/s1 | | Definition date: | 2014-12-17 | | Last modified: | 2015-03-20 | | Release date: | 2015-03-25 | | Identifier: | N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide |
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 | | 3ZK | | Name: | 4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide | | Formula: | C27 H39 N3 O6 S | | SMILES: | O=S(=O)(NC2C(CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C)CNC2)c3ccc(cc3)C | | InChi: | InChI=1S/C27H39N3O6S/c1-19(2)30(27(31)21-9-12-25(35-5)26(15-21)36-14-6-13-34-4)18-22-16-28-17-24(22)29-37(32,33)23-10-7-20(3)8-11-23/h7-12,15,19,22,24,28-29H,6,13-14,16-18H2,1-5H3/t22-,24+/m0/s1 | | Definition date: | 2014-12-17 | | Last modified: | 2015-03-20 | | Release date: | 2015-03-25 | | Identifier: | 4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide |
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