117947705 -OEChem-09272312423D 66 70 0 1 0 0 0 0 0999 V2000 -1.7865 5.4096 0.1445 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0719 -1.7157 1.9781 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7420 0.1068 0.9931 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7269 0.2251 2.9189 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3819 1.4768 -2.5177 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3754 2.8869 -0.7268 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4129 -0.9858 1.7564 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8235 0.8995 1.0127 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1879 -1.4335 0.6770 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5721 -2.7914 -0.3957 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7573 -2.5460 0.1708 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0651 -4.1162 -1.4299 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9826 -0.5949 0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5584 -0.4797 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8030 0.3799 1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5071 -2.0151 1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2001 -0.2038 1.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7107 0.5193 -0.4023 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5263 -0.0326 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2541 -2.4173 0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4747 1.7629 -1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8534 -1.8194 0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1029 -1.1727 1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4046 -1.5814 1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7340 -3.1006 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4209 -0.3211 1.0035 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0090 1.1111 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7460 -0.4265 1.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7809 1.5936 -0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 1.9576 1.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9318 0.7346 -1.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4018 2.9222 -0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4788 3.2863 1.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 3.7687 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 0.0022 -2.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1662 0.6403 -2.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9874 -0.8246 -3.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3113 -0.1864 -3.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2218 -0.9188 -3.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8035 -0.1913 -1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9688 -1.4465 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0647 1.4011 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5806 0.4215 2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2905 -2.0730 2.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3009 -2.7466 1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9315 0.1068 2.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9165 -1.0305 1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6563 0.0732 -0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6445 0.1007 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 0.6534 0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4752 -2.5089 -0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9363 -3.4052 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2776 1.7441 1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1335 -0.4044 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2244 2.2812 -3.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5858 -0.8647 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3313 -4.5606 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0329 -4.3805 -1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9894 1.6057 2.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2232 3.3027 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3570 3.9324 2.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 0.0725 -1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0259 1.2035 -1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1386 -1.3933 -3.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2726 -0.2603 -3.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3347 -1.5625 -4.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 21 1 0 0 0 0 5 55 1 0 0 0 0 6 21 2 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 53 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 22 1 0 0 0 0 10 22 1 0 0 0 0 10 25 2 0 0 0 0 11 24 2 0 0 0 0 11 25 1 0 0 0 0 12 25 1 0 0 0 0 12 57 1 0 0 0 0 12 58 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 21 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 51 1 0 0 0 0 20 52 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 2 0 0 0 0 30 59 1 0 0 0 0 31 35 2 0 0 0 0 31 36 1 0 0 0 0 32 34 2 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 35 37 1 0 0 0 0 35 62 1 0 0 0 0 36 38 2 0 0 0 0 36 63 1 0 0 0 0 37 39 2 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > DB18478 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZNSPHKJFQDEABI-NZQKXSOJSA-N/SDF?record_type=3d > NC1=NC(O[C@H](C2=CC=C(Cl)C=C2C2=CC=CC=C2)C(F)(F)F)=CC(=N1)N1CCC2(CN[C@@H](C2)C(O)=O)CC1 > InChI=1S/C27H27ClF3N5O3/c28-17-6-7-18(19(12-17)16-4-2-1-3-5-16)23(27(29,30)31)39-22-13-21(34-25(32)35-22)36-10-8-26(9-11-36)14-20(24(37)38)33-15-26/h1-7,12-13,20,23,33H,8-11,14-15H2,(H,37,38)(H2,32,34,35)/t20-,23+/m0/s1 > ZNSPHKJFQDEABI-NZQKXSOJSA-N > C27H27ClF3N5O3 > 561.99 > 561.1754519 > 8 > 66 > 2.0395779010384496 > 54.401296719949016 > 1 > 3 > 0 > 0 > (3S)-8-{2-amino-6-[(1R)-1-{5-chloro-[1,1'-biphenyl]-2-yl}-2,2,2-trifluoroethoxy]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid > 3.2523151230076683 > 1 > 0 > 5 > 0 > 16.325333388116217 > 1.2064154915710799 > 10.364836074789196 > 113.6 > 142.03220000000005 > 7 > 0 > (3S)-8-{2-amino-6-[(1R)-1-{5-chloro-[1,1'-biphenyl]-2-yl}-2,2,2-trifluoroethoxy]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid > 0 $$$$