6439605 -OEChem-03092313313D 62 62 0 1 0 0 0 0 0999 V2000 4.2593 3.3604 0.2872 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3593 -0.0932 -2.6094 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3359 -1.0226 2.6403 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6835 -1.4172 -0.6568 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2904 4.0434 -0.8331 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5953 3.2338 -0.2655 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0242 4.0088 1.5644 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6215 -0.5188 1.1991 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1285 1.2610 -0.6492 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6085 0.9503 -0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2008 0.2463 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8500 0.7591 1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0146 1.2094 -2.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7779 2.6902 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5842 -0.5059 1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9600 -0.3277 1.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8589 0.1527 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7508 -1.5222 1.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2017 -1.0094 -0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1460 -1.1910 -1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -3.6119 -0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1015 -2.7973 0.5578 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9901 -2.8827 -1.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6515 -2.4408 -1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8889 -1.5187 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8883 -3.6374 1.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8887 0.0421 -1.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2685 0.7710 1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4964 1.7682 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9368 0.0326 -0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2591 1.7527 -0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6712 1.6762 1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8934 0.4628 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0153 1.4590 -2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7162 1.9106 -2.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7782 2.7751 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7853 2.9967 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4965 3.4199 -0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3917 1.0929 -0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0040 -1.5417 2.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9248 -2.5273 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6816 -1.2954 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6163 -0.6863 -2.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7124 -1.9420 -0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 -4.5468 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7883 -3.9027 -1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -2.5306 1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5670 -2.0612 -2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8081 -3.5760 -2.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0343 -3.2695 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8681 -3.9220 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3437 -4.5523 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0618 -3.0796 2.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3723 0.5139 -2.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9507 0.7661 -0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9128 -0.1516 -1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9475 -0.6861 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3507 1.1259 2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2867 0.6468 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4437 1.4207 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4774 1.8952 0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4139 3.7186 -1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 29 1 0 0 0 0 2 13 1 0 0 0 0 2 43 1 0 0 0 0 3 16 2 0 0 0 0 4 25 2 0 0 0 0 5 62 1 0 0 0 0 8 25 1 0 0 0 0 8 28 1 0 0 0 0 8 57 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 24 2 0 0 0 0 20 27 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > DBMET03634 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BOVLETMKONPOKL-PVLPBTDDSA-N/SDF?record_type=3d > CC(CC\C=C(/C)\C=C\C1=C(C)C(=O)CCC1(C)CO)C(=O)NCCS(O)(=O)=O > InChI=1S/C21H33NO6S/c1-15(6-5-7-16(2)20(25)22-12-13-29(26,27)28)8-9-18-17(3)19(24)10-11-21(18,4)14-23/h6,8-9,16,23H,5,7,10-14H2,1-4H3,(H,22,25)(H,26,27,28)/b9-8+,15-6+ > BOVLETMKONPOKL-PVLPBTDDSA-N > C21H33NO6S > 427.56 > 427.202858961 > 6 > 62 > -0.9999999746673728 > 46.20151171860738 > 1 > 3 > 0 > 1 > 2-[(5E,7E)-8-[6-(hydroxymethyl)-2,6-dimethyl-3-oxocyclohex-1-en-1-yl]-2,6-dimethylocta-5,7-dienamido]ethane-1-sulfonic acid > 0.8322334738701976 > 0 > -1 > 1 > -1 > 15.424653724094178 > -0.5268149336177531 > -1.016783977178101 > 120.77 > 115.14549999999997 > 10 > 1 > 4-{1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}benzonitrile > 0 $$$$