11516136 -OEChem-10051721193D 50 53 0 1 0 0 0 0 0999 V2000 -5.2431 2.7786 -0.2816 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7525 1.9861 1.0800 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1022 -1.6943 -1.5195 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0183 -0.7972 0.2508 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0985 -2.5893 0.7911 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4234 -0.1267 -0.4529 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7571 0.0031 0.1187 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4018 1.6746 0.3955 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9378 -0.4107 -0.6869 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -1.2753 0.8931 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3716 -0.3087 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6033 -1.2136 0.7495 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7319 -2.5536 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4498 0.4733 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0901 -1.7932 0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3899 -1.0445 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6944 1.0161 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3569 -1.3261 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7997 0.6869 0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2785 0.1568 -1.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8382 1.6451 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4660 0.9000 -1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 0.4365 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6805 2.0601 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1999 0.0389 -0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6324 1.2772 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0115 -1.4558 1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3097 0.2916 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4002 0.3803 1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2238 -1.0647 1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7272 -2.5185 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1892 -3.4465 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6832 -3.2351 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6621 0.3475 1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 1.2416 0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8038 -2.7448 -0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3212 -1.9944 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4513 1.3098 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0047 1.9210 0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1410 -2.0672 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1905 -1.2964 -1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9235 1.2043 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2232 0.0277 1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5603 -0.7654 -2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7094 0.7896 -2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9369 1.5648 -1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2203 0.1947 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9268 3.0493 0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8768 -0.6468 -1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6513 1.6120 -0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 16 2 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 33 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 23 1 0 0 0 0 8 23 2 0 0 0 0 8 24 1 0 0 0 0 9 23 1 0 0 0 0 9 25 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > DB08382 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QWEWGXUTRTXFRF-KBPBESRZSA-N/SDF?record_type=3d > [H][C@]1(CN[C@@]([H])(C1)C(=O)N1CCC(F)(F)C1)N1CCN(CC1)C1=NC=CC=N1 > InChI=1S/C17H24F2N6O/c18-17(19)2-5-25(12-17)15(26)14-10-13(11-22-14)23-6-8-24(9-7-23)16-20-3-1-4-21-16/h1,3-4,13-14,22H,2,5-12H2/t13-,14-/m0/s1 > QWEWGXUTRTXFRF-KBPBESRZSA-N > C17H24F2N6O > 366.4089 > 366.19796583 > 6 > 50 > 0.9974635374834654 > 36.625443094236346 > 1 > 1 > 0 > 1 > 2-{4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl}pyrimidine > 0.17 > 0.3972533720000003 > -2.44 > 0 > 1 > 4 > 1 > 9.376867081513847 > 64.60000000000001 > 93.0343 > 3 > 1 > 1.33e+00 g/l > tetrahydrofolic acid > 0 $$$$