49871007 -OEChem-10051722563D 80 84 0 1 0 0 0 0 0999 V2000 -7.6908 -3.0493 1.2894 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.8003 -1.3798 0.4470 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.7966 -2.7840 -0.8661 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0875 3.2877 0.2733 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9609 -2.1610 1.5613 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 -0.5244 -0.5651 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.7974 0.5031 -0.2872 N 0 0 2 0 0 0 0 0 0 0 0 0 4.2791 -0.9620 0.4643 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8825 1.7666 0.9824 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3160 0.5123 -1.0292 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9394 -1.2507 -1.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6851 1.4096 -0.6252 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4082 0.6111 -1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9198 1.1737 0.3601 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2364 -1.4177 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0998 -0.2827 -1.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4583 -2.3943 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 -0.6658 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5162 2.2692 -0.5539 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3545 -1.8238 -2.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8358 0.1884 -0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2123 -1.8808 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0997 0.2506 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6226 1.6115 -1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0887 2.1822 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0587 0.5006 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -0.7579 1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2151 -0.2572 -0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 -1.1982 0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4120 -1.2709 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4551 -1.5189 1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3011 4.4825 -0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6253 -0.2317 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6501 -2.1023 0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9046 5.5231 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 0.8598 1.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3552 -0.3559 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2136 1.0995 2.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1111 -1.4976 -1.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5249 1.5352 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0032 2.1528 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0302 0.3078 -2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1953 1.3374 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6623 1.5771 1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0528 -2.2182 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6973 -1.8746 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7016 -3.1282 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8279 -0.8397 -2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8330 0.5631 -2.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1778 -2.9791 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0367 -0.3883 1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1423 -1.4182 0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7984 2.7602 -1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1591 -2.3405 -3.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5947 -2.5968 -2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9878 -1.0808 -3.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5429 -1.3416 1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1849 0.7998 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6762 0.8197 -0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6239 -2.7292 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4639 2.2680 -1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2116 1.1813 -2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8204 2.8668 1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7588 2.7940 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2766 1.5186 1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5698 -0.9416 2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9477 -0.0650 -1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6085 -2.3037 2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3458 4.8605 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9762 4.3191 -1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0725 6.4644 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2461 5.7123 1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8591 5.1714 0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3456 0.2533 3.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6004 1.9919 3.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1457 1.2588 2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0930 -1.4670 -1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7976 -1.4579 -2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2740 -2.4535 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2911 2.2478 -0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 34 1 0 0 0 0 3 34 1 0 0 0 0 4 19 1 0 0 0 0 4 32 1 0 0 0 0 5 29 2 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 29 1 0 0 0 0 9 36 2 0 0 0 0 9 40 1 0 0 0 0 10 37 1 0 0 0 0 10 40 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 19 1 0 0 0 0 14 23 1 0 0 0 0 14 44 1 0 0 0 0 15 18 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 21 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 22 1 0 0 0 0 17 47 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 24 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 57 1 0 0 0 0 22 60 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 28 1 0 0 0 0 27 31 2 0 0 0 0 27 66 1 0 0 0 0 28 30 2 0 0 0 0 28 67 1 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 30 34 1 0 0 0 0 31 68 1 0 0 0 0 32 35 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 36 1 0 0 0 0 33 37 2 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 40 80 1 0 0 0 0 M END > DB12960 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZMCJFJZOSKEMOM-DNKZPPIMSA-N/SDF?record_type=3d > CCO[C@@H]1CC2=CC(=CC=C2[C@H]1N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)C1=C(C)N=CN=C1C)C(F)(F)F > InChI=1S/C30H40F3N5O2/c1-6-40-25-16-22-15-23(30(31,32)33)7-8-24(22)27(25)38-14-13-37(17-19(38)2)29(5)9-11-36(12-10-29)28(39)26-20(3)34-18-35-21(26)4/h7-8,15,18-19,25,27H,6,9-14,16-17H2,1-5H3/t19-,25+,27+/m0/s1 > ZMCJFJZOSKEMOM-DNKZPPIMSA-N > C30H40F3N5O2 > 559.678 > 559.313410037 > 6 > 80 > 59.242519979305825 > 1 > 0 > 0 > 0 > 5-{4-[(3S)-4-[(1R,2R)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carbonyl}-4,6-dimethylpyrimidine > 3.90 > 3.253122310333333 > -4.29 > 1 > 5 > 1 > 8.418430600276837 > 61.800000000000004 > 150.36369999999997 > 6 > 0 > 2.87e-02 g/l > 5-{4-[(3S)-4-[(1R,2R)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carbonyl}-4,6-dimethylpyrimidine > 0 $$$$