59534142 -OEChem-05201910553D 82 85 0 1 0 0 0 0 0999 V2000 -0.3798 -3.9405 -2.0280 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5237 5.7557 0.4256 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8641 -1.7065 2.2328 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1614 0.9120 0.2404 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3847 -3.2303 -3.0649 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7709 -5.4992 -2.1098 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0738 1.0326 2.5216 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1006 0.7060 -0.6479 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0631 -3.6138 -2.1786 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4173 2.9212 -0.6754 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9276 -1.2965 1.2490 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1918 0.3970 1.3161 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3611 -1.4922 -0.0658 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8248 0.6785 -0.1093 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9724 -0.8542 0.0565 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5025 5.2655 -0.9108 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8654 4.6855 -1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5645 4.0618 -1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8278 3.2954 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5965 -1.0329 2.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8055 -1.2195 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3224 0.3080 2.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5376 0.1201 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9443 1.6501 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9868 -1.9733 -0.1187 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5795 -1.6496 1.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0682 -3.4526 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5822 1.4496 -0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1487 0.1646 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5230 0.8000 1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4798 6.6917 0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7031 -0.1698 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2785 -0.5316 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1877 -1.5936 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5328 1.3223 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0743 1.3917 -1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5327 1.8400 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8845 -2.9104 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3718 -1.3060 1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7653 -3.9396 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2527 -2.3350 1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0567 1.9495 -2.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9494 -3.6519 1.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2337 6.0678 -1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7014 5.2774 -0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9688 4.5880 -2.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 4.1615 -0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2003 3.9514 -2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4676 2.6010 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1612 3.3337 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3108 -1.8493 2.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3095 -1.3932 -0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5361 -2.0306 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8821 -1.0498 3.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8266 0.9359 -0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2567 0.1218 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8950 0.4516 3.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6005 1.1300 2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4447 -1.4014 -0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5394 -4.0296 0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1135 -3.7822 -0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8737 2.2222 -0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0939 -2.1374 0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5253 7.0052 1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 6.2507 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6172 7.5773 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5978 2.3072 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1073 0.5963 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4548 2.0796 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9691 0.4100 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 -3.3173 -4.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4871 -6.0234 -2.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6324 2.8137 -0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1510 1.1280 -0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9744 -3.1664 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6326 -0.2916 1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5304 -4.9648 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1739 -2.1117 2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9995 0.9848 -3.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1031 2.2704 -2.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4799 2.6807 -3.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6352 -4.4532 1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 9 2 0 0 0 0 1 27 1 0 0 0 0 2 16 1 0 0 0 0 2 31 1 0 0 0 0 3 26 2 0 0 0 0 4 30 1 0 0 0 0 4 35 1 0 0 0 0 5 71 1 0 0 0 0 6 72 1 0 0 0 0 7 30 2 0 0 0 0 8 32 2 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 24 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 26 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 30 1 0 0 0 0 13 25 1 0 0 0 0 13 32 1 0 0 0 0 13 63 1 0 0 0 0 14 24 2 0 0 0 0 14 33 1 0 0 0 0 15 29 1 0 0 0 0 15 33 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 54 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 29 2 0 0 0 0 28 62 1 0 0 0 0 29 32 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 33 34 1 0 0 0 0 34 38 2 0 0 0 0 34 39 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 36 37 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 37 42 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 38 40 1 0 0 0 0 38 75 1 0 0 0 0 39 41 2 0 0 0 0 39 76 1 0 0 0 0 40 43 2 0 0 0 0 40 77 1 0 0 0 0 41 43 1 0 0 0 0 41 78 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 43 82 1 0 0 0 0 M END > DB15163 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FYXHWMQPCJOJCH-GMAHTHKFSA-N/SDF?record_type=3d > CCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CP(O)(O)=O)NC(=O)C1=CC(=NC(=N1)C1=CC=CC=C1)N1CC[C@@H](C1)OC > InChI=1S/C28H39N6O8P/c1-3-4-16-42-28(37)33-14-12-32(13-15-33)27(36)23(19-43(38,39)40)30-26(35)22-17-24(34-11-10-21(18-34)41-2)31-25(29-22)20-8-6-5-7-9-20/h5-9,17,21,23H,3-4,10-16,18-19H2,1-2H3,(H,30,35)(H2,38,39,40)/t21-,23-/m0/s1 > FYXHWMQPCJOJCH-GMAHTHKFSA-N > C28H39N6O8P > 618.628 > 618.256699238 > 10 > 82 > 63.931239731510814 > 0 > 3 > 0 > 0 > [(2R)-3-[4-(butoxycarbonyl)piperazin-1-yl]-2-({6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidin-4-yl}formamido)-3-oxopropyl]phosphonic acid > 1.37 > -0.5226933000696473 > -3.30 > 1 > 4 > -1 > 8.263947498920295 > 1.7690897959717746 > 3.6807340057019005 > 174.73 > 168.68549999999996 > 12 > 0 > 3.09e-01 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$