5329103 -OEChem-02082021363D 56 58 0 0 0 0 0 0 0999 V2000 7.5438 -2.1826 2.1701 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1821 1.8187 -0.7659 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1485 1.3132 -1.7831 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8610 -0.7498 -0.0816 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6671 1.7472 1.0181 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1550 -0.4348 -0.2788 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 0.7035 -1.8680 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5063 -0.5142 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1963 0.9234 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1917 -0.0744 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9223 0.4724 0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5038 -0.6919 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6377 2.0393 0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8348 -0.5434 0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9870 -2.1030 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 0.8346 -0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2673 0.1078 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2484 -0.0217 0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6418 -0.3585 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3414 -1.4397 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3035 0.0292 -1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2087 3.3654 1.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1475 0.7976 -1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7224 0.8556 1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3764 -2.3391 -1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3119 -1.0427 1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6392 -0.2451 -1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6660 -1.3311 0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3230 -0.9360 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3834 0.5126 0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2524 -1.1804 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4585 -1.7184 -1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7334 -0.0270 -1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3221 2.3828 1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8563 -0.6218 0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7244 -1.2847 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3201 -2.2520 -1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7519 -2.8721 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4016 -0.5395 1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6757 -1.2049 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 -2.1132 0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6319 -1.8595 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9501 -1.4506 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 3.9548 1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3757 3.9328 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1664 3.2639 1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6031 1.0661 2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6852 1.6212 0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8525 0.9693 2.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1292 -2.4813 -0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6928 -1.5200 -1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3767 -3.2555 -1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7047 1.0704 -2.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8029 -1.3462 2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1438 0.0596 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3762 -1.1660 -0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 16 2 0 0 0 0 3 23 2 0 0 0 0 4 8 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 34 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 40 1 0 0 0 0 7 21 1 0 0 0 0 7 23 1 0 0 0 0 7 53 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 20 1 0 0 0 0 11 18 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 22 1 0 0 0 0 14 24 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 25 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 26 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 27 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 56 1 0 0 0 0 M END > DB08009 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XPLJEFSRINKZLC-ATVHPVEESA-N/SDF?record_type=3d > CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(Cl)C=C3)=C1C > InChI=1S/C22H27ClN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12- > XPLJEFSRINKZLC-ATVHPVEESA-N > C22H27ClN4O2 > 414.928 > 414.182253835 > 3 > 56 > 0.9909439665141884 > 47.2289102077241 > 1 > 3 > 0 > 1 > 5-{[(3Z)-5-chloro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide > 3.64 > 3.388719553666666 > -4.28 > 1 > 1 > 3 > 1 > 14.821905018309575 > 11.268056894425841 > 9.04174504812807 > 77.23 > 120.8547 > 7 > 1 > 2.20e-02 g/l > (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-5H-pyrrole-1-carboxamide > 0 $$$$