 | | 5RO | | Name: | 1-(7-methyl-1~{H}-indol-3-yl)ethanone | | Formula: | C11 H11 N O | | SMILES: | CC(=O)c1c[nH]c2c(C)cccc12 | | InChi: | InChI=1S/C11H11NO/c1-7-4-3-5-9-10(8(2)13)6-12-11(7)9/h3-6,12H,1-2H3 | | Definition date: | 2015-11-18 | | Last modified: | 2016-05-20 | | Release date: | 2016-05-25 | | Identifier: | 1-(7-methyl-1~{H}-indol-3-yl)ethanone |
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 | | 5SH | | Name: | 4-phenylpyridine | | Formula: | C11 H9 N | | SMILES: | c1ccc(cc1)c2ccncc2 | | InChi: | InChI=1S/C11H9N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-9H | | Definition date: | 2015-11-21 | | Last modified: | 2016-05-20 | | Release date: | 2016-05-25 | | Identifier: | 4-phenylpyridine |
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 | | 5SJ | | Name: | ethyl (2~{R})-2-methyl-3-oxidanylidene-2,4-dihydro-1~{H}-quinoxaline-6-carboxylate | | Formula: | C12 H14 N2 O3 | | SMILES: | CCOC(=O)c1ccc2N[CH](C)C(=O)Nc2c1 | | InChi: | InChI=1S/C12H14N2O3/c1-3-17-12(16)8-4-5-9-10(6-8)14-11(15)7(2)13-9/h4-7,13H,3H2,1-2H3,(H,14,15)/t7-/m1/s1 | | Definition date: | 2015-11-21 | | Last modified: | 2016-05-20 | | Release date: | 2016-05-25 | | Identifier: | ethyl (2~{R})-2-methyl-3-oxidanylidene-2,4-dihydro-1~{H}-quinoxaline-6-carboxylate |
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 | | 5UY | | Name: | methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(2~{R})-morpholin-2-yl]methylamino]pyridine-3-carboxylate | | Formula: | C17 H19 N7 O3 | | SMILES: | COC(=O)c1cnc(Nc2cnc(cn2)C#N)cc1NC[CH]3CNCCO3 | | InChi: | InChI=1S/C17H19N7O3/c1-26-17(25)13-9-23-15(24-16-10-20-11(5-18)6-22-16)4-14(13)21-8-12-7-19-2-3-27-12/h4,6,9-10,12,19H,2-3,7-8H2,1H3,(H2,21,22,23,24)/t12-/m1/s1 | | Definition date: | 2015-12-04 | | Last modified: | 2016-05-20 | | Release date: | 2016-05-25 | | Identifier: | methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(2~{R})-morpholin-2-yl]methylamino]pyridine-3-carboxylate |
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 | | G3N | | Name: | (2R,3R,4S,5S)-5-amino-3,4-dihydroxytetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate | | Formula: | C14 H23 N3 O15 P2 | | SMILES: | OP(OP(OCC1C(O)C(C(O1)N2C(NC(C=C2)=O)=O)O)(O)=O)(=O)OC3C(C(C(CO3)N)O)O | | InChi: | InChI=1S/C14H23N3O15P2/c15-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)17-2-1-7(18)16-14(17)23/h1-2,5-6,8-13,19-22H,3-4,15H2,(H,24,25)(H,26,27)(H,16,18,23)/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1 | | Definition date: | 2016-04-06 | | Last modified: | 2016-05-20 | | Release date: | 2016-05-25 | | Identifier: | (2R,3R,4S,5S)-5-amino-3,4-dihydroxytetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
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 | | 34Y | | Name: | 4-[(4-methylpiperazin-1-yl)methyl]-N-{3-[3-methyl-4-({[5-(propan-2-yl)-1,2-oxazol-3-yl]carbamoyl}amino)phenyl]-1H-pyrazol-5-yl}benzamide | | Formula: | C30 H36 N8 O3 | | SMILES: | C(c5onc(NC(Nc1ccc(cc1C)c4cc(NC(=O)c2ccc(cc2)CN3CCN(CC3)C)nn4)=O)c5)(C)C | | InChi: | InChI=1S/C30H36N8O3/c1-19(2)26-17-28(36-41-26)33-30(40)31-24-10-9-23(15-20(24)3)25-16-27(35-34-25)32-29(39)22-7-5-21(6-8-22)18-38-13-11-37(4)12-14-38/h5-10,15-17,19H,11-14,18H2,1-4H3,(H2,31,33,36,40)(H2,32,34,35,39) | | Definition date: | 2016-03-24 | | Last modified: | 2016-05-13 | | Release date: | 2016-05-18 | | Identifier: | 4-[(4-methylpiperazin-1-yl)methyl]-N-{3-[3-methyl-4-({[5-(propan-2-yl)-1,2-oxazol-3-yl]carbamoyl}amino)phenyl]-1H-pyrazol-5-yl}benzamide |
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 | | 64N | | Name: | 5'-[2,6-dichloro-4-(propanoylamino)phenoxy]-2'-hydroxybiphenyl-4-carboxamide | | Formula: | C22 H18 Cl2 N2 O4 | | SMILES: | c3c(ccc(c1cc(ccc1O)Oc2c(cc(NC(=O)CC)cc2Cl)Cl)c3)C(N)=O | | InChi: | InChI=1S/C22H18Cl2N2O4/c1-2-20(28)26-14-9-17(23)21(18(24)10-14)30-15-7-8-19(27)16(11-15)12-3-5-13(6-4-12)22(25)29/h3-11,27H,2H2,1H3,(H2,25,29)(H,26,28) | | Definition date: | 2016-01-25 | | Last modified: | 2016-05-13 | | Release date: | 2016-05-18 | | Identifier: | 5'-[2,6-dichloro-4-(propanoylamino)phenoxy]-2'-hydroxybiphenyl-4-carboxamide |
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 | | 64O | | Name: | N-(4-{[4'-(carbamoylamino)-6-hydroxybiphenyl-3-yl]oxy}-3,5-dichlorophenyl)propanamide | | Formula: | C22 H19 Cl2 N3 O4 | | SMILES: | O=C(N)Nc3ccc(c2cc(Oc1c(cc(NC(=O)CC)cc1Cl)Cl)ccc2O)cc3 | | InChi: | InChI=1S/C22H19Cl2N3O4/c1-2-20(29)26-14-9-17(23)21(18(24)10-14)31-15-7-8-19(28)16(11-15)12-3-5-13(6-4-12)27-22(25)30/h3-11,28H,2H2,1H3,(H,26,29)(H3,25,27,30) | | Definition date: | 2016-01-25 | | Last modified: | 2016-05-13 | | Release date: | 2016-05-18 | | Identifier: | N-(4-{[4'-(carbamoylamino)-6-hydroxybiphenyl-3-yl]oxy}-3,5-dichlorophenyl)propanamide |
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 | | 6EE | | Name: | (betaS)-4-chloro-beta-(3,5-difluorophenyl)-N-(5-fluoro-4-{2-[(2R,5S)-5-({[(2,2,2-trifluoroethyl)carbamoyl]oxy}methyl)morpholin-2-yl]ethyl}pyridin-3-yl)-L-phenylalaninamide | | Formula: | C30 H30 Cl F6 N5 O4 | | SMILES: | C1NC(COC1CCc2c(cncc2NC(=O)C(C(c3ccc(cc3)Cl)c4cc(cc(c4)F)F)N)F)COC(=O)NCC(F)(F)F | | InChi: | InChI=1S/C30H30ClF6N5O4/c31-18-3-1-16(2-4-18)26(17-7-19(32)9-20(33)8-17)27(38)28(43)42-25-12-39-11-24(34)23(25)6-5-22-10-40-21(13-45-22)14-46-29(44)41-15-30(35,36)37/h1-4,7-9,11-12,21-22,26-27,40H,5-6,10,13-15,38H2,(H,41,44)(H,42,43)/t21-,22+,26-,27-/m0/s1 | | Definition date: | 2016-03-22 | | Last modified: | 2016-05-13 | | Release date: | 2016-05-18 | | Identifier: | (betaS)-4-chloro-beta-(3,5-difluorophenyl)-N-(5-fluoro-4-{2-[(2R,5S)-5-({[(2,2,2-trifluoroethyl)carbamoyl]oxy}methyl)morpholin-2-yl]ethyl}pyridin-3-yl)-L-phenylalaninamide |
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 | | 6EF | | Name: | N-(2-{2-[(2R,5S)-5-{[(benzylcarbamoyl)oxy]methyl}morpholin-2-yl]ethyl}phenyl)-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide | | Formula: | C38 H42 N4 O6 | | SMILES: | C(OC)(NC(C(=O)Nc3c(CCC1CNC(CO1)COC(=O)NCc2ccccc2)cccc3)C(c4ccccc4)c5ccccc5)=O | | InChi: | InChI=1S/C38H42N4O6/c1-46-38(45)42-35(34(29-16-7-3-8-17-29)30-18-9-4-10-19-30)36(43)41-33-20-12-11-15-28(33)21-22-32-24-39-31(25-47-32)26-48-37(44)40-23-27-13-5-2-6-14-27/h2-20,31-32,34-35,39H,21-26H2,1H3,(H,40,44)(H,41,43)(H,42,45)/t31-,32+,35-/m0/s1 | | Definition date: | 2016-03-22 | | Last modified: | 2016-05-13 | | Release date: | 2016-05-18 | | Identifier: | N-(2-{2-[(2R,5S)-5-{[(benzylcarbamoyl)oxy]methyl}morpholin-2-yl]ethyl}phenyl)-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide |
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 | | 6EG | | Name: | N-{2-[(3S)-3-{[(4-aminophenyl)methyl]amino}-4-hydroxybutyl]phenyl}-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide | | Formula: | C34 H38 N4 O4 | | SMILES: | C(CC(NCc1ccc(cc1)N)CO)c2ccccc2NC(=O)C(NC(=O)OC)C(c3ccccc3)c4ccccc4 | | InChi: | InChI=1S/C34H38N4O4/c1-42-34(41)38-32(31(26-11-4-2-5-12-26)27-13-6-3-7-14-27)33(40)37-30-15-9-8-10-25(30)18-21-29(23-39)36-22-24-16-19-28(35)20-17-24/h2-17,19-20,29,31-32,36,39H,18,21-23,35H2,1H3,(H,37,40)(H,38,41)/t29-,32-/m0/s1 | | Definition date: | 2016-03-22 | | Last modified: | 2016-05-13 | | Release date: | 2016-05-18 | | Identifier: | N-{2-[(3S)-3-{[(4-aminophenyl)methyl]amino}-4-hydroxybutyl]phenyl}-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide |
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 | | 6EH | | Name: | Nalpha-(methoxycarbonyl)-N-{3-[(2R)-morpholin-2-yl]propyl}-beta-phenyl-L-phenylalaninamide | | Formula: | C24 H31 N3 O4 | | SMILES: | C3NCC(CCCNC(=O)C(C(c1ccccc1)c2ccccc2)NC(OC)=O)OC3 | | InChi: | InChI=1S/C24H31N3O4/c1-30-24(29)27-22(23(28)26-14-8-13-20-17-25-15-16-31-20)21(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12,20-22,25H,8,13-17H2,1H3,(H,26,28)(H,27,29)/t20-,22+/m1/s1 | | Definition date: | 2016-03-22 | | Last modified: | 2016-05-13 | | Release date: | 2016-05-18 | | Identifier: | Nalpha-(methoxycarbonyl)-N-{3-[(2R)-morpholin-2-yl]propyl}-beta-phenyl-L-phenylalaninamide |
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 | | 6EM | | Name: | (2S)-1-amino-N,N,N-trimethyl-1-oxobutan-2-aminium | | Formula: | C7 H17 N2 O | | SMILES: | CCC(C(=O)N)[N+](C)(C)C | | InChi: | InChI=1S/C7H16N2O/c1-5-6(7(8)10)9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1/t6-/m0/s1 | | Definition date: | 2016-03-23 | | Last modified: | 2016-05-13 | | Release date: | 2016-05-18 | | Identifier: | (2S)-1-amino-N,N,N-trimethyl-1-oxobutan-2-aminium |
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 | | 729 | | Name: | N-[3-(4-{[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]amino}-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide | | Formula: | C31 H38 N8 O3 | | SMILES: | c4(c(cc(c3nnc(NC(c2ccc(CN1CCN(CC1)C)cc2)=O)c3)cc4)C)NC(Nc5noc(c5)C(C)(C)C)=O | | InChi: | InChI=1S/C31H38N8O3/c1-20-16-23(10-11-24(20)32-30(41)34-28-18-26(42-37-28)31(2,3)4)25-17-27(36-35-25)33-29(40)22-8-6-21(7-9-22)19-39-14-12-38(5)13-15-39/h6-11,16-18H,12-15,19H2,1-5H3,(H2,32,34,37,41)(H2,33,35,36,40) | | Definition date: | 2016-03-24 | | Last modified: | 2016-05-13 | | Release date: | 2016-05-18 | | Identifier: | N-[3-(4-{[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]amino}-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide |
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 | | 45Q | | Name: | N-[3-(4-amino-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide | | Formula: | C23 H28 N6 O | | SMILES: | c2(nnc(c1cc(c(N)cc1)C)c2)NC(c3ccc(cc3)CN4CCN(CC4)C)=O | | InChi: | InChI=1S/C23H28N6O/c1-16-13-19(7-8-20(16)24)21-14-22(27-26-21)25-23(30)18-5-3-17(4-6-18)15-29-11-9-28(2)10-12-29/h3-8,13-14H,9-12,15,24H2,1-2H3,(H2,25,26,27,30) | | Definition date: | 2016-03-24 | | Last modified: | 2016-05-13 | | Release date: | 2016-05-18 | | Identifier: | N-[3-(4-amino-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide |
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 | | 4UD | | Name: | (2S)-amino[(5S)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid | | Formula: | C5 H8 N2 O3 | | SMILES: | C1=NOC(C(C(O)=O)N)C1 | | InChi: | InChI=1S/C5H8N2O3/c6-4(5(8)9)3-1-2-7-10-3/h2-4H,1,6H2,(H,8,9)/t3-,4-/m0/s1 | | Definition date: | 2015-05-28 | | Last modified: | 2016-05-13 | | Release date: | 2016-05-18 | | Identifier: | (2S)-amino[(5S)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid |
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 | | 4VK | | Name: | N-{[3'-(hydroxymethyl)biphenyl-4-yl]methyl}benzenesulfonamide | | Formula: | C20 H19 N O3 S | | SMILES: | c3cc(S(=O)(=O)NCc2ccc(c1cc(ccc1)CO)cc2)ccc3 | | InChi: | InChI=1S/C20H19NO3S/c22-15-17-5-4-6-19(13-17)18-11-9-16(10-12-18)14-21-25(23,24)20-7-2-1-3-8-20/h1-13,21-22H,14-15H2 | | Definition date: | 2015-06-05 | | Last modified: | 2016-05-13 | | Release date: | 2016-05-18 | | Identifier: | N-{[3'-(hydroxymethyl)biphenyl-4-yl]methyl}benzenesulfonamide |
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 | | 4VL | | Name: | 1-{5-[2-fluoro-5-(hydroxymethyl)phenyl]pyridin-2-yl}piperidine-4-carboxylic acid | | Formula: | C18 H19 F N2 O3 | | SMILES: | c3c(F)c(c2ccc(N1CCC(C(O)=O)CC1)nc2)cc(c3)CO | | InChi: | InChI=1S/C18H19FN2O3/c19-16-3-1-12(11-22)9-15(16)14-2-4-17(20-10-14)21-7-5-13(6-8-21)18(23)24/h1-4,9-10,13,22H,5-8,11H2,(H,23,24) | | Definition date: | 2015-06-05 | | Last modified: | 2016-05-13 | | Release date: | 2016-05-18 | | Identifier: | 1-{5-[2-fluoro-5-(hydroxymethyl)phenyl]pyridin-2-yl}piperidine-4-carboxylic acid |
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 | | 4VM | | Name: | 1-{5-[2-fluoro-5-(hydroxymethyl)phenyl]pyridin-2-yl}-N-(quinolin-6-ylmethyl)piperidine-4-carboxamide | | Formula: | C28 H27 F N4 O2 | | SMILES: | c1ccnc5c1cc(CNC(C2CCN(CC2)c4ccc(c3c(F)ccc(c3)CO)cn4)=O)cc5 | | InChi: | InChI=1S/C28H27FN4O2/c29-25-6-3-20(18-34)15-24(25)23-5-8-27(31-17-23)33-12-9-21(10-13-33)28(35)32-16-19-4-7-26-22(14-19)2-1-11-30-26/h1-8,11,14-15,17,21,34H,9-10,12-13,16,18H2,(H,32,35) | | Definition date: | 2015-06-05 | | Last modified: | 2016-05-13 | | Release date: | 2016-05-18 | | Identifier: | 1-{5-[2-fluoro-5-(hydroxymethyl)phenyl]pyridin-2-yl}-N-(quinolin-6-ylmethyl)piperidine-4-carboxamide |
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 | | 4VN | | Name: | 1-{5-[2-chloro-5-(hydroxymethyl)phenyl]pyridin-2-yl}piperidine-4-carboxylic acid | | Formula: | C18 H19 Cl N2 O3 | | SMILES: | c3c(Cl)c(c1cnc(cc1)N2CCC(CC2)C(O)=O)cc(c3)CO | | InChi: | InChI=1S/C18H19ClN2O3/c19-16-3-1-12(11-22)9-15(16)14-2-4-17(20-10-14)21-7-5-13(6-8-21)18(23)24/h1-4,9-10,13,22H,5-8,11H2,(H,23,24) | | Definition date: | 2015-06-05 | | Last modified: | 2016-05-13 | | Release date: | 2016-05-18 | | Identifier: | 1-{5-[2-chloro-5-(hydroxymethyl)phenyl]pyridin-2-yl}piperidine-4-carboxylic acid |
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 | | 50P | | Name: | 7-oxo-5-phenyl-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile | | Formula: | C16 H14 N4 O | | SMILES: | C2(C(C)C)=C(c1ccccc1)Nc3n(C2=O)ncc3C#N | | InChi: | InChI=1S/C16H14N4O/c1-10(2)13-14(11-6-4-3-5-7-11)19-15-12(8-17)9-18-20(15)16(13)21/h3-7,9-10,19H,1-2H3 | | Definition date: | 2015-07-08 | | Last modified: | 2016-05-13 | | Release date: | 2016-05-18 | | Identifier: | 7-oxo-5-phenyl-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile |
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 | | 6GD | | Name: | 6-(tert-butylsulfonyl)-N-(5-fluoro-2H-indazol-3-yl)quinolin-4-amine | | Formula: | C20 H19 F N4 O2 S | | SMILES: | c3cc(cc4c(Nc1c2c(nn1)ccc(F)c2)ccnc34)S(C(C)(C)C)(=O)=O | | InChi: | InChI=1S/C20H19FN4O2S/c1-20(2,3)28(26,27)13-5-7-16-14(11-13)17(8-9-22-16)23-19-15-10-12(21)4-6-18(15)24-25-19/h4-11H,1-3H3,(H2,22,23,24,25) | | Definition date: | 2016-04-06 | | Last modified: | 2016-05-13 | | Release date: | 2016-05-18 | | Identifier: | 6-(tert-butylsulfonyl)-N-(5-fluoro-2H-indazol-3-yl)quinolin-4-amine |
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 | | 6GE | | Name: | 4-methyl-3-{[6-(methylsulfonyl)quinolin-4-yl]amino}phenol | | Formula: | C17 H16 N2 O3 S | | SMILES: | N(c2c1cc(ccc1ncc2)S(C)(=O)=O)c3cc(ccc3C)O | | InChi: | InChI=1S/C17H16N2O3S/c1-11-3-4-12(20)9-17(11)19-16-7-8-18-15-6-5-13(10-14(15)16)23(2,21)22/h3-10,20H,1-2H3,(H,18,19) | | Definition date: | 2016-04-06 | | Last modified: | 2016-05-13 | | Release date: | 2016-05-18 | | Identifier: | 4-methyl-3-{[6-(methylsulfonyl)quinolin-4-yl]amino}phenol |
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 | | 6LP | | Name: | N~1~-(4-{2-[(3-chlorophenyl)amino]pyrimidin-4-yl}pyridin-2-yl)ethane-1,2-diamine | | Formula: | C17 H17 Cl N6 | | SMILES: | c1(nc(ncc1)Nc2cc(ccc2)Cl)c3cc(ncc3)NCCN | | InChi: | InChI=1S/C17H17ClN6/c18-13-2-1-3-14(11-13)23-17-22-8-5-15(24-17)12-4-7-20-16(10-12)21-9-6-19/h1-5,7-8,10-11H,6,9,19H2,(H,20,21)(H,22,23,24) | | Definition date: | 2016-05-02 | | Last modified: | 2016-05-13 | | Release date: | 2016-05-18 | | Identifier: | N~1~-(4-{2-[(3-chlorophenyl)amino]pyrimidin-4-yl}pyridin-2-yl)ethane-1,2-diamine |
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 | | 4Q2 | | Name: | (2S,3R)-N~1~-(8-tert-butyl-4,5-dihydro[1,3]thiazolo[4,5-h]quinazolin-2-yl)-3-methylpyrrolidine-1,2-dicarboxamide | | Formula: | C20 H26 N6 O2 S | | SMILES: | C2Cc1nc(sc1c3c2cnc(n3)C(C)(C)C)NC(N4C(C(C)CC4)C(N)=O)=O | | InChi: | InChI=1S/C20H26N6O2S/c1-10-7-8-26(14(10)16(21)27)19(28)25-18-23-12-6-5-11-9-22-17(20(2,3)4)24-13(11)15(12)29-18/h9-10,14H,5-8H2,1-4H3,(H2,21,27)(H,23,25,28)/t10-,14+/m1/s1 | | Definition date: | 2015-05-07 | | Last modified: | 2016-05-13 | | Release date: | 2016-05-18 | | Identifier: | (2S,3R)-N~1~-(8-tert-butyl-4,5-dihydro[1,3]thiazolo[4,5-h]quinazolin-2-yl)-3-methylpyrrolidine-1,2-dicarboxamide |
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