70508867 -OEChem-05052415532D 68 72 0 1 0 0 0 0 0999 V2000 10.7282 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 0.5242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4602 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4602 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4602 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4602 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -1.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 1.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9233 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9836 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3822 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8588 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0617 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5383 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9369 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9369 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5383 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3947 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5976 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0742 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4728 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9181 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5195 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5976 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3947 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8632 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0573 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8632 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0573 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4602 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 1.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -2.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8611 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4918 1.5218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 2.1441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2518 1.5265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -0.4894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -0.7196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 32 1 0 0 0 0 2 34 1 0 0 0 0 3 33 1 0 0 0 0 3 35 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 23 1 0 0 0 0 6 23 2 0 0 0 0 6 27 1 0 0 0 0 7 23 1 0 0 0 0 7 28 2 0 0 0 0 8 28 1 0 0 0 0 8 61 1 0 0 0 0 8 62 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 1 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 6 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 24 1 0 0 0 0 21 54 1 0 0 0 0 22 25 2 0 0 0 0 22 55 1 0 0 0 0 24 26 2 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 29 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 59 1 0 0 0 0 31 33 1 0 0 0 0 31 60 1 0 0 0 0 32 33 2 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 M END > 70508867 > 1 > 696 > 7 > 1 > 5 > AAADcfB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx9AAAHgAQAAAADQzBngYz9vdIFACoAydydACCiCkhIqAJmCE+7JiNbrLE+duUNCpuxhvK6Ce42NOOoEABAgACQABAgAYEAASAAAAAAAAAAA== > [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-[(1S,3S)-3-phenylcyclohexyl]methanone > [4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-[(1S,3S)-3-phenylcyclohexyl]methanone > [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(1S,3S)-3-phenylcyclohexyl]methanone > [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(1S,3S)-3-phenylcyclohexyl]methanone > [4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-[(1S,3S)-3-phenylcyclohexyl]methanone > [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazino]-[(1S,3S)-3-phenylcyclohexyl]methanone > InChI=1S/C27H33N5O3/c1-34-23-16-21-22(17-24(23)35-2)29-27(30-25(21)28)32-13-11-31(12-14-32)26(33)20-10-6-9-19(15-20)18-7-4-3-5-8-18/h3-5,7-8,16-17,19-20H,6,9-15H2,1-2H3,(H2,28,29,30)/t19-,20-/m0/s1 > PYVPPDSVPJSEKM-PMACEKPBSA-N > 4.3 > 475.25833993 > C27H33N5O3 > 475.6 > COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CCCC(C4)C5=CC=CC=C5)N)OC > COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)[C@H]4CCC[C@@H](C4)C5=CC=CC=C5)N)OC > 93.8 > 475.25833993 > 0 > 35 > 2 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 10 16 6 16 21 8 16 22 8 21 24 8 22 25 8 24 26 8 25 26 8 27 29 8 27 30 8 28 29 8 29 31 8 30 32 8 31 33 8 32 33 8 6 23 8 6 27 8 7 23 8 7 28 8 9 15 5 $$$$