444290 -OEChem-04232015573D 74 78 0 1 0 0 0 0 0999 V2000 -0.6092 1.2509 -3.6555 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5423 -1.2703 -3.6702 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5829 1.8357 0.0224 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5860 -1.8327 0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 0.0037 1.9734 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0938 1.1943 0.0031 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 -1.1945 0.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6134 1.4334 -1.2686 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6137 -1.4344 -1.2669 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0406 0.7586 -2.4767 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0549 -0.7630 -2.4699 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0002 0.0013 0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1198 1.1658 -1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1189 -1.1613 -1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5772 2.3855 0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5697 -2.3853 0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0638 2.5478 0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0557 -2.5527 0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 3.2711 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5827 -3.2806 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9159 1.9748 1.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9096 -1.9797 1.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9165 1.7069 0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9195 -1.6995 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9742 3.4214 -0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9633 -3.4357 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 2.1253 1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2903 -2.1349 1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4375 2.3437 1.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4444 -2.3375 1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7491 0.9397 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7481 -0.9270 -0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8261 2.8485 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8171 -2.8627 0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7911 2.2135 1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7978 -2.2030 1.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1026 0.8097 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1014 -0.7927 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6235 1.4465 0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6263 -1.4305 0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 2.5123 -1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5424 -2.5138 -1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0892 1.0648 -2.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1076 -1.0633 -2.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2962 0.0907 -1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6275 1.5458 -2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2909 -0.0855 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6245 -1.5375 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0596 3.2836 0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3204 2.3290 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 -3.2825 0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3131 -2.3248 1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4702 2.2128 -3.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4073 -2.2332 -3.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9397 3.7200 -1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9279 -3.7297 -1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5185 1.4075 2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5140 -1.4089 2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3864 3.9832 -1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3738 -4.0011 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9603 1.6784 2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9549 -1.6878 2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7933 2.9418 2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8033 -2.9399 2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4127 0.4191 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4085 -0.4054 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9016 2.9641 0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8921 -2.9820 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1967 2.7089 2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2064 -2.6992 2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7515 0.2118 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7472 -0.1906 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6772 1.3445 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6798 -1.3251 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 53 1 0 0 0 0 2 11 1 0 0 0 0 2 54 1 0 0 0 0 3 13 1 0 0 0 0 3 23 1 0 0 0 0 4 14 1 0 0 0 0 4 24 1 0 0 0 0 5 12 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 18 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 25 1 0 0 0 0 19 55 1 0 0 0 0 20 26 1 0 0 0 0 20 56 1 0 0 0 0 21 27 2 0 0 0 0 21 57 1 0 0 0 0 22 28 2 0 0 0 0 22 58 1 0 0 0 0 23 29 2 0 0 0 0 23 31 1 0 0 0 0 24 30 2 0 0 0 0 24 32 1 0 0 0 0 25 33 2 0 0 0 0 25 59 1 0 0 0 0 26 34 2 0 0 0 0 26 60 1 0 0 0 0 27 33 1 0 0 0 0 27 61 1 0 0 0 0 28 34 1 0 0 0 0 28 62 1 0 0 0 0 29 35 1 0 0 0 0 29 63 1 0 0 0 0 30 36 1 0 0 0 0 30 64 1 0 0 0 0 31 37 2 0 0 0 0 31 65 1 0 0 0 0 32 38 2 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 35 39 2 0 0 0 0 35 69 1 0 0 0 0 36 40 2 0 0 0 0 36 70 1 0 0 0 0 37 39 1 0 0 0 0 37 71 1 0 0 0 0 38 40 1 0 0 0 0 38 72 1 0 0 0 0 39 73 1 0 0 0 0 40 74 1 0 0 0 0 M END > DB01732 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SQBOSZXDOHQFAA-ZRTHHSRSSA-N/SDF?record_type=3d > O[C@@H]1[C@@H](O)[C@@H](COC2=CC=CC=C2)N(CC2=CC=CC=C2)C(=O)N(CC2=CC=CC=C2)[C@@H]1COC1=CC=CC=C1 > InChI=1S/C33H34N2O5/c36-31-29(23-39-27-17-9-3-10-18-27)34(21-25-13-5-1-6-14-25)33(38)35(22-26-15-7-2-8-16-26)30(32(31)37)24-40-28-19-11-4-12-20-28/h1-20,29-32,36-37H,21-24H2/t29-,30-,31+,32+/m1/s1 > SQBOSZXDOHQFAA-ZRTHHSRSSA-N > C33H34N2O5 > 538.6335 > 538.246772208 > 5 > 74 > 0.022958515927142806 > 58.190970210970114 > 1 > 2 > 0 > 0 > (4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one > 4.05 > 4.955255162333333 > -4.25 > 1 > 0 > 5 > 0 > 14.585931131030991 > 13.162724870408557 > -1.6362947274348556 > 82.47 > 152.35540000000003 > 10 > 0 > 3.05e-02 g/l > (4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one > 0 $$$$