11387605 -OEChem-11201922113D 73 77 0 1 0 0 0 0 0999 V2000 -2.2687 -2.9125 0.7584 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8406 -2.3244 2.1322 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1215 -2.0721 -0.0094 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5045 0.1126 1.0561 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6389 0.4729 0.2049 N 0 0 1 0 0 0 0 0 0 0 0 0 -9.0188 0.2705 -1.0814 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 2.2973 0.2771 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9329 1.4648 0.1198 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9421 -0.6284 -0.2308 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2752 -0.4414 0.3426 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5781 -4.7132 -0.3948 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7906 -2.8694 -1.7318 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5703 0.3733 -1.0416 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0724 1.8139 -1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9766 -0.1189 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8311 1.8556 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9259 0.3871 1.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4395 0.5428 1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5495 0.8779 -2.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4432 -1.1291 -0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6243 -0.5660 1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8798 1.8190 1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2495 -0.3985 0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5051 1.9866 1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2007 -1.9419 0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6899 0.8778 0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 1.0536 0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4623 2.7432 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5506 1.8961 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6658 4.0299 -0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8423 2.3357 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0457 3.6224 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9575 4.4695 -0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4184 4.1190 -0.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0560 0.0639 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0959 -1.9684 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2910 -2.6096 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3574 -1.7872 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9040 -2.7139 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 -3.9876 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9158 -2.2004 -1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 -4.1022 -1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1228 -0.1970 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8390 2.0880 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8049 2.5335 -0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9211 -1.2113 0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5401 0.2538 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0157 2.5478 0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9625 2.2154 -0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2913 1.1335 2.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1429 -0.5646 1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3661 1.9562 -2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1299 0.4202 -3.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6393 0.7638 -2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0150 -1.7465 -1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1746 -1.5678 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5353 -1.2019 -1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4998 2.6913 1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6145 -1.2617 0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1128 2.9944 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4351 2.9792 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4308 0.9254 0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8268 4.7004 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0980 5.4753 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8280 1.9237 0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0135 4.2107 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9234 3.4426 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3929 5.1061 -1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4274 -3.6826 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3384 -2.1996 0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3701 -4.4952 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9840 -1.2114 -1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7935 -4.6617 -1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 27 2 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 61 1 0 0 0 0 8 31 1 0 0 0 0 8 35 1 0 0 0 0 8 65 1 0 0 0 0 9 35 1 0 0 0 0 9 36 2 0 0 0 0 10 35 2 0 0 0 0 10 38 1 0 0 0 0 11 40 2 0 0 0 0 11 42 1 0 0 0 0 12 41 1 0 0 0 0 12 42 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 22 24 2 0 0 0 0 22 58 1 0 0 0 0 23 26 2 0 0 0 0 23 59 1 0 0 0 0 24 26 1 0 0 0 0 24 60 1 0 0 0 0 26 27 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 62 1 0 0 0 0 30 33 2 0 0 0 0 30 63 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 64 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 36 37 1 0 0 0 0 36 39 1 0 0 0 0 37 38 2 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 40 71 1 0 0 0 0 41 72 1 0 0 0 0 42 73 1 0 0 0 0 M END > DB11851 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZGBAJMQHJDFTQJ-DEOSSOPVSA-N/SDF?record_type=3d > CN(C)[C@H]1CCN(CC2=C(C=C(C=C2)C(=O)NC2=CC=C(C)C(NC3=NC=CC(=N3)C3=CN=CN=C3)=C2)C(F)(F)F)C1 > InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1 > ZGBAJMQHJDFTQJ-DEOSSOPVSA-N > C30H31F3N8O > 576.6153 > 576.257292269 > 8 > 73 > 59.07368234265948 > 1 > 2 > 0 > 0 > N-[3-({[4,5'-bipyrimidin]-2-yl}amino)-4-methylphenyl]-4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl}-3-(trifluoromethyl)benzamide > 3.52 > 4.669410412666668 > -4.85 > 1 > 5 > 1 > 15.712888343314084 > 12.65505605863446 > 9.06869340434784 > 99.17000000000002 > 158.25980000000007 > 9 > 0 > 8.21e-03 g/l > 4-{[2-amino-2-({2-carboxy-1-[(1-carboxy-2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}-2-[(4-{[(4-oxo-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]butanoic acid > 0 $$$$