6540428 -OEChem-10051719103D 53 56 0 1 0 0 0 0 0999 V2000 2.5722 -1.0039 -1.2604 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5430 0.9410 1.2188 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0890 2.4444 -0.0464 N 0 0 1 0 0 0 0 0 0 0 0 0 -5.3548 -0.0621 0.2320 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9989 0.1571 0.1663 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0556 1.5448 -0.3647 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7707 0.0513 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3584 2.0967 0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6413 0.5579 0.2859 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3613 1.8513 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4606 1.1006 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9138 -0.8886 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1604 -0.2666 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4639 -0.3674 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3440 -0.9858 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8287 1.2067 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0613 3.7709 -0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7681 -0.1827 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9064 -2.2806 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3542 -2.3736 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1076 -3.0041 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2424 -0.4325 -0.2748 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7689 -0.3653 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5635 -1.6996 0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3734 0.5886 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8281 -2.3984 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2243 1.5630 -1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6871 3.0218 -0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1564 2.3248 1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8985 0.7874 1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1887 2.5463 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3566 1.6749 -1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 -1.3959 0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4692 2.0679 0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8103 4.3974 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 4.3067 -0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1716 3.7158 -1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9725 -2.8229 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2753 -2.9453 -0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0737 -4.0848 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0381 0.8135 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1308 -0.7000 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3387 0.5585 0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0485 -0.8463 -0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9502 -1.0334 1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6405 -1.4874 1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7260 -2.4021 0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3247 0.2294 -0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1155 1.5049 -0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7272 -1.8237 0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7979 -2.5700 -1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9251 -3.3717 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0435 0.2272 1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 25 1 0 0 0 0 2 53 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 23 1 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 7 12 1 0 0 0 0 7 14 2 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 14 33 1 0 0 0 0 15 20 2 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 24 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 > DB00247 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KPJZHOPZRAFDTN-NQUBZZJWSA-N/SDF?record_type=3d > [H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO > InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15?,19-/m1/s1 > KPJZHOPZRAFDTN-NQUBZZJWSA-N > C21H27N3O2 > 353.458 > 353.210327123 > 3 > 53 > 0.8718918495502624 > 40.405601429215466 > 1 > 2 > 0 > 1 > (4R,7R)-N-(1-hydroxybutan-2-yl)-6,11-dimethyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),2,9,12(16),13-pentaene-4-carboxamide > 2.22 > 1.816894446333333 > -3.20 > 0 > 1 > 4 > 1 > 15.989506580539974 > 15.003900581055497 > 7.8328858616464 > 57.5 > 104.4726 > 4 > 1 > 2.24e-01 g/l > biotin > 0 $$$$