11442891 -OEChem-10051722343D 65 69 0 1 0 0 0 0 0999 V2000 6.2150 -0.2714 1.7027 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1423 1.7322 0.5538 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2937 -3.5972 -0.5226 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7831 0.8463 0.0165 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5324 -0.4666 0.1774 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9824 2.6370 0.3576 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9513 -3.6449 -0.3953 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5975 -3.5558 -0.4448 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9204 -1.7108 -0.2262 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9552 1.9803 -0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4204 0.9876 1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0597 -0.1802 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4292 2.3853 -0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8792 1.4234 1.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5270 -1.5223 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8739 -1.9137 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5222 -2.4439 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 -2.2465 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6380 0.0476 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4505 0.5520 0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3745 3.0748 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8977 0.1303 0.3844 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4362 0.6007 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6980 -1.3014 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3543 -1.5441 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1371 -2.3921 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2944 -0.1951 -0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5561 -2.0971 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7869 1.2564 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0945 1.4092 -1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3053 2.1487 0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3549 -1.1239 1.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9204 2.4544 -1.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1312 3.1940 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4387 3.3468 -0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6188 1.7193 -1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3590 2.8339 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4041 0.0476 1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8657 1.7279 1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7684 0.2445 1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8517 0.5239 -0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9980 1.5976 -1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5021 3.2916 -1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2883 1.6111 2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4620 0.6047 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4043 -2.2924 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4680 -2.0187 -0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3839 -4.5527 -0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7759 3.2975 1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0162 2.3209 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4471 4.0005 -0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0486 -0.7072 -0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9324 -0.7124 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3516 1.6482 -0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6279 -1.7541 0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3905 0.2702 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6239 -3.1451 0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6953 0.7220 -2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0718 2.0606 1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1567 -2.0497 1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2431 -0.6297 1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5526 -1.3824 2.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1593 2.5739 -2.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5325 3.8909 1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0810 4.1612 -1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 32 1 0 0 0 0 2 20 2 0 0 0 0 3 26 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 48 1 0 0 0 0 8 18 2 0 0 0 0 9 18 1 0 0 0 0 9 26 1 0 0 0 0 9 53 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 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 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 29 1 0 0 0 0 22 52 1 0 0 0 0 23 27 1 0 0 0 0 23 54 1 0 0 0 0 24 28 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 33 1 0 0 0 0 30 58 1 0 0 0 0 31 34 2 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 35 2 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 M END > DB11778 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XKFTZKGMDDZMJI-HSZRJFAPSA-N/SDF?record_type=3d > CO[C@@H](C(=O)N1CC2=C(C1)C(NC(=O)C1=CC=C(C=C1)N1CCN(C)CC1)=NN2)C1=CC=CC=C1 > InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1 > XKFTZKGMDDZMJI-HSZRJFAPSA-N > C26H30N6O3 > 474.565 > 474.23793885 > 6 > 65 > 53.20386264555698 > 1 > 2 > 0 > 0 > N-{5-[(2R)-2-methoxy-2-phenylacetyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-3-yl}-4-(4-methylpiperazin-1-yl)benzamide > 2.61 > 2.5207629736666664 > -4.17 > 1 > 5 > 1 > 14.17140617892954 > 12.160206405118252 > 7.7377380583942985 > 93.8 > 138.1284 > 6 > 1 > 3.23e-02 g/l > danusertib > 0 $$$$