70239876 -OEChem-05092410392D 67 71 0 1 0 0 0 0 0999 V2000 8.1301 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5932 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5976 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3947 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0742 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4728 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9181 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5196 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4728 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0742 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3991 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4822 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2422 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4592 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2221 -5.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8421 -6.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2651 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2651 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 30 1 0 0 0 0 2 32 1 0 0 0 0 3 29 1 0 0 0 0 3 35 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 5 48 1 0 0 0 0 6 18 1 0 0 0 0 6 19 2 0 0 0 0 7 18 2 0 0 0 0 7 21 1 0 0 0 0 8 19 1 0 0 0 0 8 23 1 0 0 0 0 8 52 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 1 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 15 16 3 0 0 0 0 16 18 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 53 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 28 31 2 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 36 1 0 0 0 0 33 60 1 0 0 0 0 34 37 2 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 38 2 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > 70239876 > 1 > 836 > 6 > 2 > 6 > AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx9AAAHgAQAAAADQzBnwYz9vfIFADoEyZidAiCiCkhIqAJmKA+7JiNLuLE+duGPCru1hvK6Cew0AMOAEAAAgACQAAAgAAEAASAAAAAAAAAAA== > (3S)-3-[2-[4-(3-methoxy-4-phenoxy-anilino)quinazolin-2-yl]ethynyl]-N-methyl-piperidine-1-carboxamide > (3S)-3-[2-[4-(3-methoxy-4-phenoxyanilino)-2-quinazolinyl]ethynyl]-N-methyl-1-piperidinecarboxamide > (3S)-3-[2-[4-(3-methoxy-4-phenoxyanilino)quinazolin-2-yl]ethynyl]-N-methylpiperidine-1-carboxamide > (3S)-3-[2-[4-(3-methoxy-4-phenoxyanilino)quinazolin-2-yl]ethynyl]-N-methylpiperidine-1-carboxamide > (3S)-3-[2-[4-[(3-methoxy-4-phenoxy-phenyl)amino]quinazolin-2-yl]ethynyl]-N-methyl-piperidine-1-carboxamide > (3S)-3-[2-[4-(3-methoxy-4-phenoxy-anilino)quinazolin-2-yl]ethynyl]-N-methyl-piperidine-1-carboxamide > InChI=1S/C30H29N5O3/c1-31-30(36)35-18-8-9-21(20-35)14-17-28-33-25-13-7-6-12-24(25)29(34-28)32-22-15-16-26(27(19-22)37-2)38-23-10-4-3-5-11-23/h3-7,10-13,15-16,19,21H,8-9,18,20H2,1-2H3,(H,31,36)(H,32,33,34)/t21-/m0/s1 > QBPAKSOCRVQROH-NRFANRHFSA-N > 5.2 > 507.22703980 > C30H29N5O3 > 507.6 > CNC(=O)N1CCCC(C1)C#CC2=NC3=CC=CC=C3C(=N2)NC4=CC(=C(C=C4)OC5=CC=CC=C5)OC > CNC(=O)N1CCC[C@H](C1)C#CC2=NC3=CC=CC=C3C(=N2)NC4=CC(=C(C=C4)OC5=CC=CC=C5)OC > 88.6 > 507.22703980 > 0 > 38 > 1 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 19 20 8 20 21 8 20 22 8 21 24 8 22 25 8 23 27 8 23 28 8 24 26 8 25 26 8 27 29 8 28 31 8 29 30 8 30 31 8 32 33 8 32 34 8 33 36 8 34 37 8 36 38 8 37 38 8 6 18 8 6 19 8 7 18 8 7 21 8 9 15 5 $$$$