45275554 -OEChem-10051722533D 64 66 0 1 0 0 0 0 0999 V2000 -7.1570 2.4535 0.6294 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7796 3.1950 3.5161 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 0.5842 -2.0596 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1275 -1.7038 1.9630 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 0.1559 -0.8347 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0178 -0.1803 -3.2699 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 -2.2492 0.3538 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8306 -2.1293 0.0865 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7016 1.0313 -4.2616 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0815 3.7661 -1.1672 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8926 -3.5286 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3648 -2.5495 1.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2244 -3.2460 -0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3003 -3.2274 -0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1646 -2.5535 1.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4124 -3.4472 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1966 -2.2061 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 -1.4639 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2790 -0.0079 -0.8774 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6811 0.8498 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6683 -1.3493 0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0311 -0.0137 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8454 0.9429 1.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8879 1.5490 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0835 0.4223 -3.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2165 1.7349 2.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2589 2.3411 1.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1560 0.6827 -0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2639 0.5441 0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4233 2.4341 2.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5139 1.9368 -0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6218 1.7981 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7467 2.4945 -0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1179 0.9392 -1.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6283 -4.5491 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5184 -4.0112 -1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5413 -2.2807 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6980 -1.5253 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 -2.8161 2.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4818 -1.8029 2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5190 -3.5279 2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6569 -4.2350 -0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6965 -2.9833 -1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8774 -3.7438 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7752 -4.1329 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6201 -3.2184 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5353 -1.7108 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8597 -1.4687 -0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5576 -1.9944 -1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1835 0.0264 -0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5766 -1.7964 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8914 0.4261 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5648 1.4838 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5637 1.8116 3.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1997 2.8832 1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9513 0.0026 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8760 2.5250 -1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5844 1.5188 -4.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 1.0126 -5.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9710 4.1850 -0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4349 4.2580 -1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5771 1.0879 -2.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8210 1.8812 -1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 0.3658 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 30 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 21 2 0 0 0 0 5 28 1 0 0 0 0 5 34 1 0 0 0 0 6 25 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 16 1 0 0 0 0 8 21 1 0 0 0 0 8 51 1 0 0 0 0 9 25 1 0 0 0 0 9 58 1 0 0 0 0 9 59 1 0 0 0 0 10 33 1 0 0 0 0 10 60 1 0 0 0 0 10 61 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 28 1 0 0 0 0 22 29 2 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 24 27 2 0 0 0 0 24 53 1 0 0 0 0 26 30 2 0 0 0 0 26 54 1 0 0 0 0 27 30 1 0 0 0 0 27 55 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 29 56 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 M END > DB12798 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KGMMSPVVHZGPHL-NRFANRHFSA-N/SDF?record_type=3d > COC1=CC(N)=C(Cl)C=C1C(=O)NCC1CCN(CC[C@H](OC(N)=O)C2=CC=C(F)C=C2)CC1 > InChI=1S/C24H30ClFN4O4/c1-33-22-13-20(27)19(25)12-18(22)23(31)29-14-15-6-9-30(10-7-15)11-8-21(34-24(28)32)16-2-4-17(26)5-3-16/h2-5,12-13,15,21H,6-11,14,27H2,1H3,(H2,28,32)(H,29,31)/t21-/m0/s1 > KGMMSPVVHZGPHL-NRFANRHFSA-N > C24H30ClFN4O4 > 492.98 > 492.1939613 > 5 > 64 > 50.95851176772027 > 1 > 3 > 0 > 0 > (1S)-3-(4-{[(4-amino-5-chloro-2-methoxyphenyl)formamido]methyl}piperidin-1-yl)-1-(4-fluorophenyl)propyl carbamate > 3.57 > 2.5567962356666665 > -4.84 > 1 > 3 > 1 > 15.235051708676274 > 14.415185881902492 > 8.71554724043135 > 119.91 > 129.7557 > 10 > 1 > 7.13e-03 g/l > (1S)-3-(4-{[(4-amino-5-chloro-2-methoxyphenyl)formamido]methyl}piperidin-1-yl)-1-(4-fluorophenyl)propyl carbamate > 0 $$$$