124111565 -OEChem-01182414163D 59 63 0 1 0 0 0 0 0999 V2000 -1.2559 1.8336 -0.4918 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2573 0.1998 2.1805 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1932 2.0113 0.4116 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1564 -0.3476 -0.5112 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5509 1.0779 0.1450 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0879 -0.1304 -0.1752 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 -3.8756 0.1205 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8587 -2.5563 0.3953 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5540 -0.0817 -0.7456 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7572 0.6226 -2.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1443 0.7479 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2307 0.9573 -2.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8043 1.7560 -1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6123 -1.6293 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1212 0.6210 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2417 -1.5043 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5015 0.7698 1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2473 -2.8528 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4768 -2.6455 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3868 0.4146 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4316 -3.9461 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9025 1.1562 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6564 1.2991 1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3963 0.0670 -0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9355 1.8355 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6755 0.6034 -0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9449 1.4876 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8828 0.4156 1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2706 1.1498 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2470 -0.0910 0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3795 1.5231 -0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3324 -0.9586 0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4649 0.6555 -0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4413 -0.5853 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1104 -1.0241 -0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4005 -0.0154 -2.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1755 1.5502 -2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0347 0.2087 1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6200 1.7029 0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7971 0.0244 -2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3516 1.5230 -3.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3290 2.7422 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8681 1.9145 -1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3064 -2.9834 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 -4.9510 -0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1362 2.0508 0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8797 1.5756 1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1981 -0.6036 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 -1.7889 0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3347 -3.4400 0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1399 2.5229 1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4351 0.3355 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9181 0.6986 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6982 -0.4806 1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4056 -0.3982 1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 2.4883 -0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3164 -1.9227 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3283 0.9461 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2868 -1.2604 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 17 2 0 0 0 0 3 27 1 0 0 0 0 3 29 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 20 1 0 0 0 0 7 19 2 0 0 0 0 7 21 1 0 0 0 0 8 19 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 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 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 17 22 1 0 0 0 0 18 21 2 0 0 0 0 18 44 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 45 1 0 0 0 0 22 28 2 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 55 1 0 0 0 0 31 33 2 0 0 0 0 31 56 1 0 0 0 0 32 34 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > DB18715 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KOEUOFPEZFUWRF-LJQANCHMSA-N/SDF?record_type=3d > NC1=C2N(C(=O)N([C@@H]3CCCN(C3)C(=O)C=C)C2=CC=N1)C1=CC=C(OC2=CC=CC=C2)C=C1 > InChI=1S/C26H25N5O3/c1-2-23(32)29-16-6-7-19(17-29)30-22-14-15-28-25(27)24(22)31(26(30)33)18-10-12-21(13-11-18)34-20-8-4-3-5-9-20/h2-5,8-15,19H,1,6-7,16-17H2,(H2,27,28)/t19-/m1/s1 > KOEUOFPEZFUWRF-LJQANCHMSA-N > C26H25N5O3 > 455.518 > 455.195739685 $$$$