70872689 -OEChem-01292017023D 80 84 0 0 0 0 0 0 0999 V2000 0.4425 -7.2061 0.7070 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3156 3.2727 1.8989 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4596 -0.5562 -2.5844 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6011 3.9151 0.3163 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6015 -3.7065 0.6636 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6035 2.0408 -0.0124 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1206 1.2870 -1.2156 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4479 3.5429 1.6242 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5639 -4.3634 1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3633 -5.0395 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1405 -5.3798 2.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6889 -6.3174 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4502 -6.6442 1.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5353 -2.4576 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6835 -1.8624 -0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6988 -1.8191 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8521 2.0359 -1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1193 3.1015 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0406 2.2135 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 -0.5854 -0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5978 -0.6288 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5328 1.3535 -1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0646 0.0767 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8017 2.2272 1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9262 3.0954 2.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3636 0.0097 -1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0078 -2.5480 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 -0.0393 -1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3624 2.1080 -1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2351 -0.6776 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1283 1.4696 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8028 0.0296 -1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2617 2.0348 -1.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1577 2.2778 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3298 1.6588 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6564 3.3151 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0803 1.9786 1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6336 2.8942 1.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9867 0.6243 -1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3559 3.2685 3.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1899 -3.6367 1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0337 -5.6657 2.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5722 -4.9396 2.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5472 -4.3793 -0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3445 -5.3105 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2522 -6.1042 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3449 -6.8342 -1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6126 -7.3942 2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4202 -6.4511 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4628 -4.2343 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5939 -2.2485 0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4106 1.4874 -2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7374 3.0496 -1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0652 2.9519 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2172 4.0831 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2207 3.1542 -0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4220 1.3911 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7813 2.1650 2.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6076 3.9232 2.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8644 2.4151 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7204 1.2670 1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3232 0.9524 -1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1107 -3.3224 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1247 -3.0038 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8577 -1.8641 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3735 -0.6382 -1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3985 3.1940 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2344 -1.7642 -0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2476 2.0993 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5118 1.6988 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9004 2.9855 -2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7706 1.5305 -2.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0157 1.4565 1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1375 4.2335 2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9293 1.0097 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2052 -0.2803 -0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3704 0.3099 -1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6086 4.3340 3.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2879 2.7057 3.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7311 3.0664 4.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 32 2 0 0 0 0 4 36 2 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 50 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 7 70 1 0 0 0 0 8 36 1 0 0 0 0 8 38 1 0 0 0 0 8 74 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 41 1 0 0 0 0 10 12 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 13 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 21 2 0 0 0 0 15 27 1 0 0 0 0 16 20 1 0 0 0 0 16 51 1 0 0 0 0 17 22 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 25 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 24 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 23 1 0 0 0 0 20 26 2 0 0 0 0 21 26 1 0 0 0 0 21 32 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 30 2 0 0 0 0 23 31 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 30 1 0 0 0 0 28 66 1 0 0 0 0 29 31 2 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 33 34 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 39 1 0 0 0 0 37 38 2 0 0 0 0 37 73 1 0 0 0 0 38 40 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 M END > DBMET02978 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HKMWGEDYIRAFJN-UHFFFAOYSA-N/SDF?record_type=3d > CC1=CC(C)=C(CNC(=O)C2=CC(=CC(NC3CCOCC3)=C2C)C2=CC=C(CN3CCOCC3)C=C2)C(=O)N1 > InChI=1S/C32H40N4O4/c1-21-16-22(2)34-32(38)29(21)19-33-31(37)28-17-26(18-30(23(28)3)35-27-8-12-39-13-9-27)25-6-4-24(5-7-25)20-36-10-14-40-15-11-36/h4-7,16-18,27,35H,8-15,19-20H2,1-3H3,(H,33,37)(H,34,38) > HKMWGEDYIRAFJN-UHFFFAOYSA-N > C32H40N4O4 > 544.696 > 544.304955784 > 6 > 80 > 2.049234476365269 > 62.09560115648222 > 1 > 3 > 0 > 0 > N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-4-methyl-4'-[(morpholin-4-yl)methyl]-5-[(oxan-4-yl)amino]-[1,1'-biphenyl]-3-carboxamide > 3.62 > 2.4607217506666674 > -4.77 > 1 > 1 > 5 > 1 > 15.538236180584967 > 11.635872218612045 > 7.191454521028765 > 91.93 > 162.5139 > 8 > 0 > 9.27e-03 g/l > N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-4'-(morpholin-4-ylmethyl)-5-(oxan-4-ylamino)-[1,1'-biphenyl]-3-carboxamide > 0 $$$$