68029831 -OEChem-05201911323D 63 68 0 0 0 0 0 0 0999 V2000 -6.8870 -1.1145 0.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4018 -0.2305 -0.1389 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0970 -2.4548 -0.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 1.3093 -0.0581 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1869 3.6426 0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8071 0.1660 -0.0438 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1370 -1.4762 0.1394 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0692 3.0251 0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2041 0.9414 -0.0479 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7441 -1.5614 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4610 -1.6025 -1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3781 -1.9291 1.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7568 -2.5791 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5821 -3.2292 1.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7007 -2.9261 -0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3526 -3.2417 0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7811 -0.1058 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8308 1.0210 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6918 -1.2264 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8592 1.9579 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0787 1.2431 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4939 3.3034 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2896 2.6357 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8424 -1.1362 -0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7308 0.3223 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1428 -0.1156 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2832 -1.5279 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6214 0.9091 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2687 2.2913 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4975 -1.9042 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6471 2.2988 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3853 0.2838 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4526 3.0106 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 -0.8204 -0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7086 -1.4063 -2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2806 -2.0015 1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7786 -1.1196 1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8582 -2.4152 -1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4517 -3.6191 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2681 -3.3605 2.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2217 -4.0866 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2877 -3.7443 -1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2227 -2.8634 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 -4.2204 0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3712 -2.5035 0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6773 -3.2865 -0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0737 1.6647 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2075 4.1173 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7801 1.3625 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3714 -0.2795 1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3930 -1.9016 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2707 -1.1047 -1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2745 -2.5445 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6707 -0.8619 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5575 0.5961 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7769 -0.0762 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1814 4.0339 0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1253 -1.9002 0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9677 -1.2607 -0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4969 -2.9327 -0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5872 2.8437 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2796 -0.7961 -0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4681 4.0953 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 13 1 0 0 0 0 3 19 1 0 0 0 0 3 46 1 0 0 0 0 4 18 2 0 0 0 0 4 23 1 0 0 0 0 5 22 1 0 0 0 0 5 23 2 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 28 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 30 1 0 0 0 0 8 23 1 0 0 0 0 8 29 1 0 0 0 0 8 57 1 0 0 0 0 9 29 2 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 33 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 33 2 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > DB15442 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PDGKHKMBHVFCMG-UHFFFAOYSA-N/SDF?record_type=3d > CN1CCN(CC1)C1=CN=C(NC2=NC3=C(C=C4N3C3(CCCCC3)CNC4=O)C=N2)C=C1 > InChI=1S/C24H30N8O/c1-30-9-11-31(12-10-30)18-5-6-20(25-15-18)28-23-26-14-17-13-19-22(33)27-16-24(7-3-2-4-8-24)32(19)21(17)29-23/h5-6,13-15H,2-4,7-12,16H2,1H3,(H,27,33)(H,25,26,28,29) > PDGKHKMBHVFCMG-UHFFFAOYSA-N > C24H30N8O > 446.559 > 446.254257618 > 7 > 63 > 50.52166041799177 > 1 > 2 > 0 > 1 > 12'-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-2',5',11',13'-tetraazaspiro[cyclohexane-1,3'-tricyclo[7.4.0.0^{2,7}]tridecane]-1'(9'),7',10',12'-tetraen-6'-one > 2.85 > 2.736127693333334 > -3.23 > 0 > 6 > 1 > 15.653298850430364 > 11.588110376225146 > 7.647871298193525 > 91.21 > 128.51299999999995 > 3 > 1 > 2.60e-01 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$