91617971 -OEChem-04221918573D 73 76 0 1 0 0 0 0 0999 V2000 -5.8349 2.7156 1.6756 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2518 -0.5477 -0.6889 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3895 3.1193 -0.5183 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4654 -0.4392 0.0394 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3184 0.0220 1.4493 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6952 1.8340 -1.4304 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3196 -3.3594 -0.4173 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0456 -4.4384 -0.6951 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8581 -3.0067 1.0689 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5014 5.4493 -1.4546 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7067 -0.4656 1.3880 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5986 0.9636 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1038 -3.8267 -0.6182 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9694 0.7447 -0.1494 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4989 0.8097 0.2727 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2857 1.7841 -1.2245 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0783 2.2552 0.5793 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7879 3.1684 -0.8048 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2675 -1.2112 0.0623 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5056 -2.5810 -0.5739 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6776 -3.3037 0.0907 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9004 -2.3932 0.2075 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5125 -1.0409 0.7919 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4101 2.3679 0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9931 4.2014 -1.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 1.9704 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8642 2.8693 2.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6341 -0.0615 0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6946 2.0739 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2332 2.9729 2.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1485 2.5751 1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6424 1.6362 -0.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0329 0.1759 -0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1597 -0.8094 -1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2659 -0.1840 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5197 -2.1544 -1.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6261 -1.5290 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7530 -2.5142 -0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9663 -4.2029 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6808 -5.6397 0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5915 0.9404 0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1127 0.3585 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8259 1.4791 -2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 2.6169 1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3149 3.5217 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9123 -1.3251 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6777 -2.4790 -1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3871 -3.6952 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3770 -2.2744 -0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2239 -1.0940 1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4305 3.9284 -2.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0513 4.3123 -2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8691 0.4023 2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1127 2.0952 -0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9731 1.5956 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 3.1828 2.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 -3.4579 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2887 -4.1251 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4514 -3.1116 1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6378 6.0900 -2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5709 3.3652 3.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1876 1.8084 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5371 2.2705 -0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4555 0.1641 1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1982 -0.5455 -1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9696 0.5686 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8359 -2.9175 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6076 -1.7644 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8004 -3.5867 1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0080 -4.1057 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3334 -5.9657 1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6382 -5.7556 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8297 -6.3034 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 23 1 0 0 0 0 5 15 1 0 0 0 0 5 53 1 0 0 0 0 6 16 1 0 0 0 0 6 54 1 0 0 0 0 7 20 1 0 0 0 0 7 57 1 0 0 0 0 8 21 1 0 0 0 0 8 58 1 0 0 0 0 9 22 1 0 0 0 0 9 59 1 0 0 0 0 10 25 1 0 0 0 0 10 60 1 0 0 0 0 11 28 1 0 0 0 0 11 64 1 0 0 0 0 12 28 2 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 24 1 0 0 0 0 17 44 1 0 0 0 0 18 25 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 28 1 0 0 0 0 23 50 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 29 1 0 0 0 0 26 55 1 0 0 0 0 27 30 2 0 0 0 0 27 56 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 65 1 0 0 0 0 35 37 2 0 0 0 0 35 66 1 0 0 0 0 36 38 2 0 0 0 0 36 67 1 0 0 0 0 37 38 1 0 0 0 0 37 68 1 0 0 0 0 39 40 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 M END > DBMET01372 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZYZULHSUKTZGTR-PTNNFGGUSA-N/SDF?record_type=3d > CCOC1=CC=C(CC2=CC(=CC=C2Cl)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)C=C1 > InChI=1S/C27H33ClO12/c1-2-37-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)28)23-22(34)24(18(30)17(11-29)38-23)39-27-21(33)19(31)20(32)25(40-27)26(35)36/h3-8,10,17-25,27,29-34H,2,9,11H2,1H3,(H,35,36)/t17-,18-,19+,20+,21-,22+,23+,24+,25+,27-/m1/s1 > ZYZULHSUKTZGTR-PTNNFGGUSA-N > C27H33ClO12 > 585.0 > 584.1660542 > 12 > 73 > 57.92711131952215 > 0 > 7 > 0 > 0 > (2S,3S,4S,5R,6R)-6-{[(2S,3S,4R,5R,6R)-2-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 1.24 > 0.6603391956666678 > -3.18 > 1 > 4 > -1 > 12.106964756550035 > 3.1991121711751043 > -2.9791975901745804 > 195.6 > 137.21079999999998 > 9 > 0 > 3.88e-01 g/l > dapagliflozin 3-O-glucuronide > 0 $$$$