170484 -OEChem-12152013033D 65 66 0 1 0 0 0 0 0999 V2000 -1.8791 -1.0438 0.5147 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7120 -1.7149 0.2583 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7037 -0.3283 -1.5861 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 0.3267 0.1655 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8098 -3.7776 -0.4273 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7874 -3.8355 -1.4173 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4265 -0.9332 1.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0828 1.8014 1.0643 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6120 1.8846 -1.6567 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0796 -2.8982 0.9894 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9004 0.3440 -1.2586 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2047 1.6585 2.4677 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6454 1.3946 0.7401 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1976 4.2431 1.5982 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8975 2.0949 -1.5015 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7109 -1.6763 -0.0077 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7588 -3.1688 0.3178 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5195 -1.0228 0.6257 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5747 -3.8443 -0.0042 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7182 -3.0853 0.6776 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0070 -0.9956 -0.3579 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1876 -0.3179 0.3447 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9123 1.1714 0.5506 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4940 1.8323 -0.7670 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3439 1.0514 -1.4174 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6886 1.0872 0.6669 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0856 -3.6616 0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5997 1.5188 -0.4957 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1081 2.2313 1.5111 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9765 1.5960 -2.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9014 2.2433 -0.1275 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3153 3.2563 0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7802 2.5681 -1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6635 -1.5303 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 -3.3088 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4232 -1.0065 1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5601 -4.8927 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5957 -3.1025 1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3163 -2.0144 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0986 -0.4377 -0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1239 1.3016 1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1985 2.8704 -0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4625 1.1087 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2679 0.4481 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1721 -4.7031 0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2923 -3.6063 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0291 2.1470 -1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8997 2.7304 2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6590 -3.5939 -1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0977 1.0677 -3.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7767 1.4302 -3.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7446 2.6643 -2.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1385 -4.4409 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6059 -0.8741 2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8827 2.7471 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3941 2.5078 -2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6864 3.1770 0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9309 3.7651 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5456 2.8099 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9788 -1.9737 0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4435 -0.2368 -0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5274 1.2473 1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3479 3.2836 -2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3983 1.9095 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5620 4.6737 2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 25 1 0 0 0 0 4 18 1 0 0 0 0 4 26 1 0 0 0 0 5 17 1 0 0 0 0 5 49 1 0 0 0 0 6 19 1 0 0 0 0 6 53 1 0 0 0 0 7 22 1 0 0 0 0 7 54 1 0 0 0 0 8 23 1 0 0 0 0 8 55 1 0 0 0 0 9 24 1 0 0 0 0 9 56 1 0 0 0 0 10 27 1 0 0 0 0 10 60 1 0 0 0 0 11 28 1 0 0 0 0 11 61 1 0 0 0 0 12 29 1 0 0 0 0 12 62 1 0 0 0 0 13 31 1 0 0 0 0 13 64 1 0 0 0 0 14 32 1 0 0 0 0 14 65 1 0 0 0 0 15 33 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 27 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 30 1 0 0 0 0 25 43 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 31 1 0 0 0 0 28 47 1 0 0 0 0 29 32 1 0 0 0 0 29 48 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 63 1 0 0 0 0 M END > DB16052 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HWHQUWQCBPAQQH-BWRPKUOHSA-N/SDF?record_type=3d > [H][C@@](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@]1([H])O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)([C@H](O)CO)[C@H](O)[C@@H](O)C=O > InChI=1S/C18H32O15/c1-5-9(24)12(27)14(29)17(30-5)33-16-13(28)11(26)8(4-21)31-18(16)32-15(7(23)3-20)10(25)6(22)2-19/h2,5-18,20-29H,3-4H2,1H3/t5-,6-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17-,18-/m0/s1 > HWHQUWQCBPAQQH-BWRPKUOHSA-N > C18H32O15 > 488.439 > 488.17412033 > 15 > 65 > -2.7118953631609857e-05 > 44.741949631474945 > 0 > 10 > 0 > 0 > (2R,3R,4R,5R)-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal > -2.47 > -6.063121887666666 > -0.31 > 0 > 0 > 2 > 0 > 12.366432451784076 > 11.900764273669076 > -3.5247267843159436 > 256.28999999999996 > 100.62849999999999 > 10 > 0 > 2.40e+02 g/l > 2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate > 0 $$$$