140830653 -OEChem-12082313353D 49 52 0 0 0 0 0 0 0999 V2000 -7.4944 -1.9220 0.1706 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8950 -1.8428 -1.9122 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5564 -2.7034 -0.4306 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1602 -0.5461 2.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5753 1.1137 0.5721 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8825 0.1032 0.6703 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7551 0.8982 -1.4076 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5892 0.7423 -0.5966 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 1.3043 1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 2.2208 0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5683 0.1390 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7488 1.2983 0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6040 0.1984 1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9158 0.9893 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8321 -0.9185 1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4609 0.9651 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 -0.6554 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8459 0.4179 -0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4691 -0.2694 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6978 2.1247 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2679 -1.3001 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2443 -0.8375 -0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7984 -0.3382 -0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9435 0.2473 -1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0168 1.9488 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5435 -2.4535 1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4252 -1.6727 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9858 0.7481 -2.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6128 1.4669 2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4521 2.5422 -0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0080 3.0691 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2918 -0.4135 -0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8198 -0.5495 1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2359 2.2589 0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6920 1.1676 -0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4058 -1.9078 0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0073 -0.7785 2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4752 2.0009 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8745 0.8698 -1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8777 -1.1689 0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3083 3.1255 0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2218 -1.3087 -0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6689 2.8021 -0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 -2.1532 2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8473 -3.2728 1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5590 -2.8410 1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2738 -0.0410 -3.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 1.5980 -2.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8719 1.0783 -1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 13 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 18 1 0 0 0 0 7 24 2 0 0 0 0 8 23 2 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 19 23 1 0 0 0 0 19 40 1 0 0 0 0 20 25 2 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > DB18706 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DTCZNKWBDTXEBS-UHFFFAOYSA-N/SDF?record_type=3d > CC1=CC(C)=C2CN(CC2=N1)C(=O)CC1CN(C1)C1=CC=NC(=C1)C(F)(F)F > InChI=1S/C20H21F3N4O/c1-12-5-13(2)25-17-11-27(10-16(12)17)19(28)6-14-8-26(9-14)15-3-4-24-18(7-15)20(21,22)23/h3-5,7,14H,6,8-11H2,1-2H3 > DTCZNKWBDTXEBS-UHFFFAOYSA-N > C20H21F3N4O > 390.41 > 390.166745801 > 4 > 49 > 2.995791365197948 > 39.90105228399382 > 1 > 0 > 0 > 1 > 1-{2,4-dimethyl-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}-2-{1-[2-(trifluoromethyl)pyridin-4-yl]azetidin-3-yl}ethan-1-one > 2.2441022680000016 > 0 > 0 > 4 > 0 > 5.53529429575895 > 49.330000000000005 > 99.24700000000001 > 4 > 1 > 1-{2,4-dimethyl-5H,7H-pyrrolo[3,4-b]pyridin-6-yl}-2-{1-[2-(trifluoromethyl)pyridin-4-yl]azetidin-3-yl}ethanone > 0 $$$$