58573469 -OEChem-05201911093D 72 74 0 1 0 0 0 0 0999 V2000 2.6034 0.2456 -4.9149 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -5.4247 2.1202 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6245 -0.5226 -1.8010 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6853 1.7190 1.4091 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0306 -1.7850 -2.2038 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8543 0.7076 -1.8460 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4349 3.1216 2.0731 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1008 4.8740 2.6476 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1358 0.1152 0.7702 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4710 2.5249 0.9736 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2162 0.8605 0.0888 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1344 -0.2475 0.0834 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5614 2.2260 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1508 -0.9388 0.8659 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5414 1.4289 1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7053 -1.0596 2.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2614 -0.7127 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1723 2.6372 2.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1387 3.8744 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3130 0.6155 -0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7272 -1.5564 0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7756 -2.1445 2.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5800 -1.2931 3.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0872 -0.2785 -2.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2422 3.6881 2.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9936 0.5510 -2.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6356 0.4552 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7654 -1.5332 1.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2304 -2.7759 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6115 1.1386 -2.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7988 -0.5834 -4.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9967 0.3263 -3.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6385 0.2305 -1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3066 -2.7292 2.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7715 -3.9720 0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8096 -3.9486 1.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3192 0.1658 -2.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7006 0.9426 1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1077 -0.4511 -0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0619 2.2530 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3235 3.0129 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7582 -1.9169 0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2004 -0.1313 2.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8730 0.1606 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9272 -1.5812 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5772 2.9183 3.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5753 1.6860 2.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4062 4.6651 0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7950 4.2129 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7617 3.7852 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6784 -1.9012 1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0769 -2.2495 3.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4038 -3.1164 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8512 -0.4774 3.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9850 -1.3567 4.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0530 -2.2308 3.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8317 -0.9970 -2.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9676 0.6795 -2.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9054 0.5109 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 -0.6345 1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5186 -2.8407 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5460 1.2720 -3.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8204 1.3683 -1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9006 1.8856 -2.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6903 -0.4188 -4.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4928 -1.6257 -4.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 0.0521 -4.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6685 0.1075 -1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1062 -2.6972 2.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3863 -4.9147 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1113 -0.0098 -3.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1636 3.7782 2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 36 1 0 0 0 0 3 5 2 0 0 0 0 3 6 2 0 0 0 0 3 17 1 0 0 0 0 3 24 1 0 0 0 0 4 15 2 0 0 0 0 7 25 1 0 0 0 0 7 72 1 0 0 0 0 8 25 2 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 38 1 0 0 0 0 12 21 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 25 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 28 2 0 0 0 0 21 29 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 30 1 0 0 0 0 24 31 1 0 0 0 0 24 57 1 0 0 0 0 26 32 1 0 0 0 0 26 58 1 0 0 0 0 27 33 2 0 0 0 0 27 59 1 0 0 0 0 28 34 1 0 0 0 0 28 60 1 0 0 0 0 29 35 2 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 32 37 2 0 0 0 0 33 37 1 0 0 0 0 33 68 1 0 0 0 0 34 36 2 0 0 0 0 34 69 1 0 0 0 0 35 36 1 0 0 0 0 35 70 1 0 0 0 0 37 71 1 0 0 0 0 M END > DB15299 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DRLCSJFKKILATL-YWCVFVGNSA-N/SDF?record_type=3d > CC(C)[C@@H](CS(=O)(=O)C(C)C)N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O)C1=CC=CC(Cl)=C1)C1=CC=C(Cl)C=C1 > InChI=1S/C28H35Cl2NO5S/c1-17(2)24(16-37(35,36)18(3)4)31-26(19-9-11-21(29)12-10-19)23(20-7-6-8-22(30)13-20)14-28(5,27(31)34)15-25(32)33/h6-13,17-18,23-24,26H,14-16H2,1-5H3,(H,32,33)/t23-,24-,26-,28-/m1/s1 > DRLCSJFKKILATL-YWCVFVGNSA-N > C28H35Cl2NO5S > 568.55 > 567.1612998 > 5 > 72 > 58.34891628059319 > 0 > 1 > 0 > 0 > 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-(propane-2-sulfonyl)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid > 4.27 > 5.864593443333332 > -6.32 > 1 > 3 > -1 > 4.192744639065245 > -0.004710756314911721 > 91.75 > 146.03969999999995 > 9 > 0 > 2.74e-04 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$