11583880 -OEChem-09082321243D 79 82 0 1 0 0 0 0 0999 V2000 7.7082 1.3847 -0.0074 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7957 0.4263 -0.9648 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0912 2.3010 -0.0152 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2282 1.1199 -0.5372 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3699 2.7607 -0.3200 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6223 0.9055 1.3597 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6868 -1.3227 0.2274 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9231 -0.2272 0.9977 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5894 -0.4650 1.0488 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1508 -0.5534 -0.4002 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1322 -0.8060 0.4293 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1913 -1.2955 -1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7065 -0.8376 -0.4017 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6925 -0.1028 2.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 -1.5129 -1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1576 -0.3594 1.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 0.6625 1.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2554 -1.7727 0.0830 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5144 -2.7447 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4225 0.0387 0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2616 -0.5062 -1.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7703 0.7058 1.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0084 -2.3181 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9268 0.1412 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7867 -0.4704 -1.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6557 -1.1959 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3757 0.4949 -0.8833 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1363 -2.2458 -1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9868 0.1210 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3757 0.6271 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7899 1.9851 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8931 1.9422 -2.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8624 3.1196 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0703 0.7299 0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7915 -1.4030 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0091 0.4487 -0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2408 0.0968 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4335 -0.3323 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6469 -2.0673 -1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3601 -0.8469 3.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5713 0.8860 2.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -1.3852 -2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5409 -2.5555 -1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5849 -1.1244 2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7572 0.5498 2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8815 1.6395 1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0967 0.5377 2.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1761 -2.6673 0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9348 -2.8323 1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4651 -3.0429 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0027 -3.5017 0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8838 0.4737 -2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8946 -1.2341 -2.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3284 1.3287 2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6557 -2.9915 -0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0815 -2.5103 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5398 -2.6259 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2698 0.9072 1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3894 -0.7982 0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2058 -1.4743 -1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0940 -0.1678 -2.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7596 -1.0493 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4119 -1.9454 0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0605 1.5158 -1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3970 -3.0407 -1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0829 -2.6883 -1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9118 -1.4238 -2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2451 0.8802 -0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9440 -0.0286 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1292 -0.1255 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4262 0.6975 1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5702 1.1422 -2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9200 1.7861 -2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3163 2.8768 -2.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8618 3.0259 -0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2710 4.0918 -0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7666 3.1500 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0288 2.3522 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4755 0.1723 -0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 2 27 1 0 0 0 0 3 31 1 0 0 0 0 3 78 1 0 0 0 0 4 79 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 36 1 0 0 0 0 11 16 1 0 0 0 0 11 18 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 20 1 0 0 0 0 13 21 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 22 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 26 1 0 0 0 0 18 28 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 27 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 27 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 29 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 31 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 M END > DB18079 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PIUZYOCNZPYXOA-ZHHJOTBYSA-N/SDF?record_type=3d > [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCCC(C)(C)O > InChI=1S/C27H46O5S/c1-18(7-6-14-25(2,3)28)22-10-11-23-21-9-8-19-17-20(32-33(29,30)31)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28H,6-7,9-17H2,1-5H3,(H,29,30,31)/t18-,20+,21-,22-,23-,24-,26+,27+/m1/s1 > PIUZYOCNZPYXOA-ZHHJOTBYSA-N > C27H46O5S > 482.72 > 482.306595755 > 4 > 79 > -0.8861476355930284 > 57.37738977598015 > 1 > 2 > 0 > 0 > [(1R,3aS,3bS,7S,9aR,9bS,11aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid > 4.3343375220350095 > 1 > -1 > 4 > -1 > 18.5307684666132 > -1.6132891693622269 > -1.004428515150509 > 83.83 > 132.4444 > 7 > 1 > [(1R,3aS,3bS,7S,9aR,9bS,11aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid > 0 $$$$