24780387 -OEChem-05201910323D 57 62 0 0 0 0 0 0 0999 V2000 1.1902 -3.3731 0.8060 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8471 1.2293 1.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5409 3.0414 0.7141 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4075 -1.0435 1.0441 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 -0.1166 0.5467 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0453 0.1725 -0.5522 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8639 0.4991 -1.0493 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6302 -2.6452 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8499 -2.0332 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5795 -1.8624 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7304 -4.1308 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8803 -3.0682 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9694 -0.6377 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7003 -0.4737 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9894 -4.2797 -1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9004 0.1886 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7751 -2.2304 0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7826 -0.9409 1.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5889 0.0534 0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3842 1.5408 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7659 0.3907 1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8433 -0.8725 -0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7211 1.4917 -0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5550 1.2537 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6313 -0.0090 -1.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8288 2.8122 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5178 2.6336 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6130 1.3248 -1.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6125 3.9638 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9386 3.8737 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4219 3.2474 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8757 -4.5786 0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 -4.5766 -0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4815 -2.7787 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5290 -3.2595 0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6998 -4.2550 -2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5040 -5.2304 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7373 -0.4435 2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2223 -1.9349 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9531 -0.1560 -0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5195 1.0100 2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3949 -0.4373 1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4187 -1.7785 -0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9205 -1.1936 -1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9827 2.1616 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4861 1.5713 0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8794 -0.6250 -2.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9993 0.8177 -2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5529 2.5605 -0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0462 2.2062 -2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5536 1.6644 -1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8805 0.7440 -2.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1878 4.9442 0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5316 4.7778 -0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4348 2.4228 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1906 4.1739 -0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4133 3.3745 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 19 2 0 0 0 0 3 26 1 0 0 0 0 3 31 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 18 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 6 40 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 20 23 2 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 27 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 29 2 0 0 0 0 27 30 2 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > DB14882 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CTLOSZHDGZLOQE-UHFFFAOYSA-N/SDF?record_type=3d > COC1=CC=CC2=C1C1=C(N2)C2=C(CCC2)C2=C1C(=O)N(CN1CCN(C)CC1)C2=O > InChI=1S/C24H26N4O3/c1-26-9-11-27(12-10-26)13-28-23(29)18-14-5-3-6-15(14)22-20(21(18)24(28)30)19-16(25-22)7-4-8-17(19)31-2/h4,7-8,25H,3,5-6,9-13H2,1-2H3 > CTLOSZHDGZLOQE-UHFFFAOYSA-N > C24H26N4O3 > 418.497 > 418.200490713 > 5 > 57 > 46.64388715418373 > 1 > 1 > 0 > 1 > 14-methoxy-9-[(4-methylpiperazin-1-yl)methyl]-9,19-diazapentacyclo[10.7.0.0^{2,6}.0^{7,11}.0^{13,18}]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione > 2.60 > 2.8606182963333335 > -3.66 > 0 > 6 > 1 > 13.664708358939349 > 7.404171780526383 > 68.88000000000001 > 119.84879999999994 > 3 > 1 > 9.05e-02 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 $$$$