9852175 -OEChem-10051722463D 79 83 0 1 0 0 0 0 0999 V2000 2.4622 -4.4191 -0.4312 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8388 3.6233 -2.2942 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6552 2.4396 -2.3530 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9288 1.8356 -3.5290 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5836 -2.6654 1.2003 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7539 -2.7954 -0.9579 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4686 -2.1817 0.2301 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.6271 0.9993 -1.1223 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7373 0.6867 3.5677 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8880 0.1165 0.5704 N 0 0 2 0 0 0 0 0 0 0 0 0 -7.4568 0.2732 -0.5862 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8776 0.4551 1.9303 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 1.6737 1.5328 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5013 0.4944 0.8425 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4966 -0.6613 -1.1237 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0623 -0.2054 -0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5369 -0.5832 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3052 0.7711 2.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8044 1.2014 0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 -0.1306 0.5747 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2641 0.8030 0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8739 -0.7149 -2.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9702 0.2598 2.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3855 -0.4911 -2.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6041 0.3771 -1.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1225 -1.2799 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3549 0.9338 2.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3789 -1.4911 -0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2498 -2.1287 1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5473 1.9077 1.8654 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2527 -2.5510 -1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 -0.5951 -2.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1234 -3.1886 1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6006 2.5208 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6249 -3.3998 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4715 1.2969 0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7963 3.4013 2.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8548 -0.0396 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9401 2.0706 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7069 -0.6023 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7920 1.5079 -1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1754 0.1714 -1.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2938 2.3354 -2.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1170 -2.0313 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2645 1.4211 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6886 -1.6308 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8060 0.6616 -1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4530 -1.0518 -1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7375 -1.5341 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6248 -0.7794 -0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3750 1.8532 2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0878 0.3067 2.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5882 2.1102 0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7083 1.4618 2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8834 0.6672 -0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5580 0.0154 1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9361 1.6537 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5928 -1.6594 -3.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3949 0.0988 -3.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7433 0.7637 3.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0330 -0.8124 3.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7294 0.0128 -3.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9270 -1.4322 -2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1331 -2.0070 2.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7855 1.4288 2.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6546 -2.7294 -2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0882 -0.5614 -2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3823 0.4159 -1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4172 -0.9503 -3.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4115 -3.8518 1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8290 3.5749 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4911 2.5000 0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9863 2.2004 -0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6892 4.0400 1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1184 3.7979 2.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8175 3.5616 2.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4841 -0.6376 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6413 3.1042 -0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8395 -0.2675 -1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 43 1 0 0 0 0 3 43 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 0 0 0 0 6 44 1 0 0 0 0 7 44 1 0 0 0 0 8 25 2 0 0 0 0 9 27 2 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 11 25 1 0 0 0 0 12 20 1 0 0 0 0 12 23 1 0 0 0 0 12 27 1 0 0 0 0 13 27 1 0 0 0 0 13 30 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 23 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 21 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 26 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 24 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 2 0 0 0 0 29 64 1 0 0 0 0 30 36 1 0 0 0 0 30 37 1 0 0 0 0 30 65 1 0 0 0 0 31 35 2 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 33 35 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 40 1 0 0 0 0 38 77 1 0 0 0 0 39 41 2 0 0 0 0 39 78 1 0 0 0 0 40 42 2 0 0 0 0 40 44 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 42 79 1 0 0 0 0 M END > DB12427 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XWNBGDJPEXZSQM-VZOBGQTKSA-N/SDF?record_type=3d > C[C@@H](N(C)C(=O)N1CC[C@@H](C[C@@H]1C1=CC=C(F)C=C1C)N1CCN2[C@@H](CCC2=O)C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F > InChI=1S/C31H35F7N4O2/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3/t19-,24+,25+,27-/m1/s1 > XWNBGDJPEXZSQM-VZOBGQTKSA-N > C31H35F7N4O2 > 628.636 > 628.264823524 > 3 > 79 > 58.90367517714632 > 0 > 0 > 0 > 0 > (2R,4S)-4-[(8aS)-6-oxo-octahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide > 4.65 > 5.255569097000001 > -5.16 > 1 > 5 > 1 > 7.696126780579726 > 47.10000000000001 > 151.58650000000003 > 6 > 0 > 4.39e-03 g/l > (2R,4S)-4-[(8aS)-6-oxo-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide > 0 $$$$