9843750 -OEChem-10051722463D 53 54 0 1 0 0 0 0 0999 V2000 -2.9174 -2.1112 -1.3454 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3279 0.9597 -1.1807 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -0.8034 1.4697 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8878 0.0858 -1.7874 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2084 -1.2606 0.3808 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6615 -1.2700 -0.3171 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 -1.5123 -0.1006 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8378 -0.6149 0.2135 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9409 0.8689 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3067 1.1255 0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0648 1.6406 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3307 -0.3147 1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0188 -1.4153 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6035 -2.0988 -0.3892 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8720 1.5299 -0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0854 3.0204 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5439 -1.3080 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7720 0.4603 1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8089 -0.0467 -0.3256 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4235 -1.9383 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 2.8951 -1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0235 3.6421 -0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4285 -0.4601 -0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 -3.5682 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8543 1.6756 1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1827 0.8187 1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7683 -0.7332 1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1526 1.2669 0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4872 1.7709 1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2781 -0.5054 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5419 -0.4932 2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7204 -1.6943 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -2.0072 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0217 0.9945 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9486 3.6238 0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3968 -0.3342 1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4705 -0.9189 -0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2274 -2.6325 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1451 -1.1870 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8358 -2.4958 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4038 -1.8829 0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0764 3.3690 -1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0647 4.7040 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5943 -4.0124 -0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7356 -3.6984 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3413 -4.1326 -0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8517 2.0089 2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8204 1.4367 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1797 2.5185 0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8561 -0.0389 1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1699 1.1076 2.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6053 1.6533 1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4485 0.5631 -2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 19 1 0 0 0 0 2 53 1 0 0 0 0 3 17 2 0 0 0 0 4 23 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 32 1 0 0 0 0 7 14 1 0 0 0 0 7 23 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 16 2 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 14 33 1 0 0 0 0 15 21 1 0 0 0 0 15 34 1 0 0 0 0 16 22 1 0 0 0 0 16 35 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 18 36 1 0 0 0 0 19 23 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > DB12463 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PKXWXXPNHIWQHW-RCBQFDQVSA-N/SDF?record_type=3d > CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@H]1C2=CC=CC=C2CCN(C)C1=O > InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/t12-,15-,16-/m0/s1 > PKXWXXPNHIWQHW-RCBQFDQVSA-N > C19H27N3O4 > 361.442 > 361.200156361 > 4 > 53 > 38.39456682994377 > 1 > 3 > 0 > 1 > (2S)-2-hydroxy-3-methyl-N-[(1S)-1-{[(1S)-3-methyl-2-oxo-2,3,4,5-tetrahydro-1H-3-benzazepin-1-yl]carbamoyl}ethyl]butanamide > 0.44 > 0.39059089533333335 > -2.49 > 0 > 2 > 0 > 12.779624454385292 > 11.907400721496273 > -3.694045861698041 > 98.74000000000001 > 97.21940000000001 > 5 > 1 > 1.16e+00 g/l > semagacestat > 0 $$$$