24768527 -OEChem-10051720543D 65 67 0 1 0 0 0 0 0999 V2000 -4.4523 -1.0953 1.4495 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0846 -1.6294 -0.6369 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4265 -3.2852 0.2223 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2839 -0.6692 2.1979 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4289 -1.9754 2.0632 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6507 -1.9046 -0.5182 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6775 -0.2046 -1.3292 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9563 -1.7368 -0.0748 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.0841 3.0468 -0.6042 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3713 3.4245 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9186 2.7064 -1.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 3.6728 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4674 1.4636 -2.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 4.1808 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 2.4097 0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3973 -1.1330 -0.4337 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5114 -0.2070 0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2565 0.5335 1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 0.2021 -1.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8764 1.7222 0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9345 1.8986 1.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2531 -0.3608 -1.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2960 -0.4930 -1.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2776 -2.1641 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4530 0.0368 2.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3252 -1.6426 -0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3001 0.7159 2.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9149 -2.4505 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6843 -1.3268 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5546 -2.0716 -0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0221 -2.0468 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3090 0.3827 0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0823 2.1688 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3509 4.3375 -1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8169 2.6458 -1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9103 3.5655 -2.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9662 2.5644 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2157 4.1639 -0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8751 4.3849 0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1484 1.3141 -3.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4786 1.6293 -3.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7720 5.1120 -0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3150 4.3703 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8322 3.9243 0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8412 -0.7951 1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3101 0.5317 0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4932 2.1201 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 2.4155 2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0914 0.3292 -1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3305 0.2262 -1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2226 -1.0453 -2.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6364 -0.1346 -2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7211 -0.8848 2.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6859 0.3228 3.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8743 -2.8358 0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9766 -3.2826 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 -2.5558 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -2.4668 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6229 -2.9684 0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8920 -2.4877 -0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6485 -2.7820 -1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3273 -1.1451 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1830 0.1136 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6273 1.0223 0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6324 0.9028 1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 32 1 0 0 0 0 2 24 1 0 0 0 0 2 28 1 0 0 0 0 3 24 2 0 0 0 0 6 16 1 0 0 0 0 6 57 1 0 0 0 0 6 58 1 0 0 0 0 7 19 2 0 0 0 0 7 29 1 0 0 0 0 8 29 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 19 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 18 25 2 0 0 0 0 19 23 1 0 0 0 0 20 47 1 0 0 0 0 21 27 2 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 26 2 0 0 0 0 23 52 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 M END > DB07019 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QWDOKZPZLWNULU-MZNJEOGPSA-N/SDF?record_type=3d > [H][C@@]1(C)CCC2=CC(C[C@@](C)(N)C(=O)OCC3=CC(CC1)=NC(=C3)N(C)S(C)(=O)=O)=CC=C2 > InChI=1S/C24H33N3O4S/c1-17-8-10-18-6-5-7-19(12-18)15-24(2,25)23(28)31-16-20-13-21(11-9-17)26-22(14-20)27(3)32(4,29)30/h5-7,12-14,17H,8-11,15-16,25H2,1-4H3/t17-,24-/m1/s1 > QWDOKZPZLWNULU-MZNJEOGPSA-N > C24H33N3O4S > 459.602 > 459.219177249 > 5 > 65 > 0.6257435395556067 > 49.714053221862386 > 1 > 1 > 0 > 1 > N-[(5R,14R)-5-amino-5,14-dimethyl-4-oxo-3-oxa-18-azatricyclo[15.3.1.1^{7,11}]docosa-1(21),7,9,11(22),17,19-hexaen-19-yl]-N-methylmethanesulfonamide > 3.57 > 3.412106392333333 > -5.43 > 0 > 1 > 3 > 1 > 7.223226107086818 > 102.58999999999999 > 125.15579999999996 > 1 > 1 > 1.70e-03 g/l > biotin > 0 $$$$