16046126 -OEChem-10051720523D 51 56 0 1 0 0 0 0 0999 V2000 -2.1231 1.4876 0.9231 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9386 0.9538 -0.2353 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3057 -4.2004 -0.6991 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0448 2.7341 -0.4998 N 0 0 1 0 0 0 0 0 0 0 0 0 2.6500 1.1651 -0.7738 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5471 0.3428 -0.6350 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8371 -0.8662 0.3835 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2997 -3.0563 -0.5396 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 3.6635 0.6389 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1911 2.7085 0.1685 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4986 3.7987 0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3052 2.6558 -1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0641 3.0089 -1.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7668 3.1023 1.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4829 2.5681 -1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8751 0.4509 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 -0.8576 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7995 0.5334 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3758 -0.8038 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2204 -0.7687 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2723 -1.9757 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2569 0.5565 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2039 -1.9642 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9638 -1.8569 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0833 -1.8473 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9588 -3.0522 0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9337 -3.1923 -0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9859 -0.5464 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 -2.9869 1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 -1.7551 -0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3929 4.6547 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2234 2.9959 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8523 4.7802 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7036 3.7087 2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4340 1.7323 -1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5114 3.5155 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 4.0719 -1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 2.4614 -2.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4105 2.1036 2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8387 3.0308 1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6422 3.7530 2.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1665 2.7622 -1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8661 3.1660 -0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7646 0.3997 -1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7832 1.4793 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1512 -1.7906 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4306 -3.9414 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8669 -3.8318 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0602 -0.4644 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8439 -3.8444 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9204 -2.6045 -0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 18 2 0 0 0 0 3 27 2 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 6 17 1 0 0 0 0 6 44 1 0 0 0 0 7 20 1 0 0 0 0 7 23 2 0 0 0 0 8 24 1 0 0 0 0 8 27 1 0 0 0 0 8 50 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 20 1 0 0 0 0 16 22 2 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 25 1 0 0 0 0 20 24 2 0 0 0 0 21 23 1 0 0 0 0 21 26 2 0 0 0 0 22 28 1 0 0 0 0 22 45 1 0 0 0 0 23 27 1 0 0 0 0 24 30 1 0 0 0 0 25 29 2 0 0 0 0 25 46 1 0 0 0 0 26 29 1 0 0 0 0 26 47 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 48 1 0 0 0 0 30 51 1 0 0 0 0 M END > DB06888 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KBLPHMRCKHFBJB-OLZOCXBDSA-N/SDF?record_type=3d > [H][C@]12CN(CCN3NC4=C(C=CC=C4C3=O)C3=NC4=C(NC3=O)C=CC=C4O1)[C@]([H])(C)C2 > InChI=1S/C22H21N5O3/c1-12-10-13-11-26(12)8-9-27-22(29)15-5-2-4-14(18(15)25-27)19-21(28)23-16-6-3-7-17(30-13)20(16)24-19/h2-7,12-13,25H,8-11H2,1H3,(H,23,28)/t12-,13+/m1/s1 > KBLPHMRCKHFBJB-OLZOCXBDSA-N > C22H21N5O3 > 403.4338 > 403.164439563 > 6 > 51 > 0.8159506172864084 > 42.01348029720955 > 1 > 2 > 0 > 1 > (13R,15S)-13-methyl-16-oxa-8,9,12,22,24-pentaazahexacyclo[15.6.2.1^{6,9}.1^{12,15}.0^{2,7}.0^{21,25}]heptacosa-1(24),2(7),3,5,17,19,21(25)-heptaene-23,27-dione > 1.86 > 2.1445661170160126 > -3.08 > 0 > 1 > 6 > 1 > 11.2096741634051 > 8.565987204020823 > 7.9014977824194155 > 86.26999999999998 > 116.31699999999996 > 0 > 1 > 3.35e-01 g/l > biotin > 0 $$$$