6420159 -OEChem-10051721103D 64 67 0 1 0 0 0 0 0999 V2000 -1.2295 -2.6884 -1.2231 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0827 1.8314 -0.9426 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7374 0.7019 -0.6078 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 0.1751 -0.6907 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0887 -2.6578 1.0911 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0136 0.6654 0.9996 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5624 -2.9318 -0.0683 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6063 0.1100 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7915 0.5471 0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9629 -0.1465 -1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7178 1.7558 1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8871 1.0633 -1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7202 -1.1315 -0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0619 1.5002 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3381 -0.9057 -0.0134 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4972 -2.1689 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 0.8574 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2906 -3.8541 1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 -3.5569 1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9421 2.3286 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9813 1.6128 0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8092 3.3628 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9565 1.9361 1.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6029 -2.0269 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 3.6727 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8503 2.9751 1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6321 -1.9617 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6579 -1.1476 -1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6788 -1.0498 0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7048 -0.2357 -1.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7154 -0.1868 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 1.5545 -1.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1280 0.9341 -1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8392 0.8349 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1993 -0.2810 1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8176 -0.3884 -2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4487 -1.0162 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8770 2.0007 2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2380 2.6279 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4748 1.8950 -1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8648 0.8230 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2067 -1.9778 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6151 -1.4255 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6739 2.4082 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6050 0.7231 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4466 -0.6662 1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9448 0.3926 -1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3397 -2.1676 1.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5567 -4.3226 2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5607 -4.5491 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 -2.8976 2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7708 -4.4829 1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9501 -3.0570 -0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7442 3.8952 -1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0242 1.4009 2.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4865 4.4716 0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6161 3.2422 2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6487 -2.6288 1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8754 -1.1711 -2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4652 -1.0183 1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6699 0.4064 -2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7921 0.9817 -2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5972 2.1971 -1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8380 2.2136 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 4 47 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 5 48 1 0 0 0 0 6 17 2 0 0 0 0 6 21 1 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 7 53 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 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 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 25 1 0 0 0 0 22 54 1 0 0 0 0 23 26 1 0 0 0 0 23 55 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 26 2 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 29 1 0 0 0 0 27 58 1 0 0 0 0 28 30 2 0 0 0 0 28 59 1 0 0 0 0 29 31 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 M END > DB07839 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VFNWTXUFNNOQHD-QFIPXVFZSA-N/SDF?record_type=3d > [H][C@@](CC1CCCCC1)(NC1=NC2=CC=CC=C2O1)C(=O)NCCNC1=CC=C(OC)C=C1 > InChI=1S/C25H32N4O3/c1-31-20-13-11-19(12-14-20)26-15-16-27-24(30)22(17-18-7-3-2-4-8-18)29-25-28-21-9-5-6-10-23(21)32-25/h5-6,9-14,18,22,26H,2-4,7-8,15-17H2,1H3,(H,27,30)(H,28,29)/t22-/m0/s1 > VFNWTXUFNNOQHD-QFIPXVFZSA-N > C25H32N4O3 > 436.5466 > 436.24744091 > 5 > 64 > 0.012709571365319606 > 50.0336140777298 > 1 > 3 > 0 > 1 > (2S)-2-[(1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}propanamide > 5.12 > 4.181292524666668 > -4.12 > 1 > 0 > 4 > 0 > 15.561285312019598 > 8.80142346717313 > 5.4637544991394265 > 88.42 > 126.108 > 10 > 1 > 3.34e-02 g/l > biotin > 0 $$$$