59534386 -OEChem-05201911063D 70 73 0 1 0 0 0 0 0999 V2000 9.9522 0.4083 0.2896 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4508 -2.5780 -2.2096 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0903 -0.9487 -1.0931 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5788 1.3672 -2.1628 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1616 -2.1270 -0.2917 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2501 0.7141 0.2736 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1483 -1.5973 0.9061 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1670 -0.9312 1.9713 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4310 3.1066 -1.1041 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 -1.0645 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0128 0.1475 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3299 -1.5461 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 -2.5967 0.2818 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9097 1.2367 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1840 -0.4012 1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2937 -3.9377 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5947 -3.7915 -1.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4929 -2.7793 -1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1106 1.7786 0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1554 -1.6151 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5701 1.4344 0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1099 1.1630 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3827 1.3868 1.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3171 -0.7998 0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4620 0.8444 -0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7349 1.0681 1.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2745 0.7969 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5169 0.0719 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0019 0.5614 -2.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6627 0.8596 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2698 -0.1493 1.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5611 0.7529 0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9208 1.7912 -1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2114 -0.2904 3.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6578 3.5641 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6616 4.1003 -2.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 -0.7593 1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0144 0.5644 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4049 -0.1320 -1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 -1.9804 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2636 -2.3448 1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9629 -2.7115 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7737 -0.0690 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1849 -0.8028 1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9807 2.0494 -0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 1.6518 0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7935 -4.7263 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3459 -4.2183 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2704 -3.3894 -2.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1704 -4.7393 -2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8522 2.0353 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9650 2.7016 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0575 -2.2208 1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4749 1.2068 -1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9755 1.5947 2.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3546 1.0352 2.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8594 0.2003 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7879 1.2785 -2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4039 -0.4558 -2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2270 0.6405 -2.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4619 1.3580 0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1971 -0.6102 2.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8503 -1.0368 3.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3120 0.6627 3.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1885 4.4039 0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4970 2.8011 0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6817 3.9087 -0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6961 4.4419 -2.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2452 3.6798 -2.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2075 4.9440 -1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 18 2 0 0 0 0 3 20 2 0 0 0 0 4 33 2 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 18 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 24 1 0 0 0 0 7 53 1 0 0 0 0 8 24 2 0 0 0 0 8 31 1 0 0 0 0 9 33 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 13 42 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 19 21 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 54 1 0 0 0 0 23 26 2 0 0 0 0 23 55 1 0 0 0 0 24 28 1 0 0 0 0 25 27 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 61 1 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 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 M END > DB15269 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DWKNOLCXIFYNFV-HSZRJFAPSA-N/SDF?record_type=3d > CN(C)C(=O)C1=CC(NC(=O)[C@H]2CCC(=O)N2C2CCN(CC3=CC=C(Cl)C(C)=C3)CC2)=NC(C)=C1 > InChI=1S/C27H34ClN5O3/c1-17-13-19(5-6-22(17)28)16-32-11-9-21(10-12-32)33-23(7-8-25(33)34)26(35)30-24-15-20(14-18(2)29-24)27(36)31(3)4/h5-6,13-15,21,23H,7-12,16H2,1-4H3,(H,29,30,35)/t23-/m1/s1 > DWKNOLCXIFYNFV-HSZRJFAPSA-N > C27H34ClN5O3 > 512.05 > 511.2350177 > 5 > 70 > 54.47852308138295 > 1 > 1 > 0 > 0 > 2-[(2R)-1-{1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl}-5-oxopyrrolidine-2-amido]-N,N,6-trimethylpyridine-4-carboxamide > 2.94 > 2.4432012686666673 > -3.69 > 1 > 4 > 1 > 11.68989020677119 > 7.714601775236012 > 85.85 > 142.79139999999995 > 6 > 0 > 1.04e-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 $$$$