9577221 -OEChem-10061700073D 68 72 0 1 0 0 0 0 0999 V2000 3.3505 -3.1567 -0.1712 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5742 -1.5932 2.0961 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1580 6.3734 1.1349 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8594 -3.7222 -0.7049 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8052 -2.8102 -0.8018 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8924 -1.1650 -0.3789 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1652 0.1838 -1.0717 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3460 -1.7344 -0.2773 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8881 0.9546 -1.4238 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1821 -0.8575 0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1186 -0.1873 -2.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9814 -1.3261 -1.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1027 0.0194 0.8145 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0554 1.2139 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0265 -2.1411 -1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 2.2386 -2.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -1.2080 0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5149 2.4266 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0435 3.1703 -2.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3847 -0.7968 0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3825 3.5349 -0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4015 2.7732 1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6704 -3.6751 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6145 4.8165 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9997 4.1017 1.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6584 -1.8537 1.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2697 -0.4770 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9647 5.1943 0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3029 -1.1416 3.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8272 -2.5973 1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4386 -1.2205 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7173 -2.2806 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9351 -3.0568 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7348 0.8302 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2669 0.3508 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -0.2384 1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0095 -1.7815 1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7379 0.6620 -2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5717 -0.5323 -3.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0145 -0.9783 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9967 -2.1477 -2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2096 0.4380 1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5296 -2.4608 -2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8001 -3.0471 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0718 -1.7121 -1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 1.9843 -3.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0825 2.7575 -1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2554 -0.1138 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2305 -1.5648 0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3122 4.0588 -2.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7876 2.6817 -2.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4375 2.8405 0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4073 2.0148 2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5864 -4.7199 -0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3475 -3.1864 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1150 -3.7021 0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 5.6219 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0108 4.0369 2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7318 4.3754 2.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9947 -2.1032 2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0977 0.3303 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -0.0492 3.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7701 -1.4644 4.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3053 -1.5799 3.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0333 -3.4171 2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1128 -0.9530 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1066 -3.8868 0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4291 -3.4409 -1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 23 1 0 0 0 0 2 17 1 0 0 0 0 2 29 1 0 0 0 0 3 28 2 0 0 0 0 4 5 1 0 0 0 0 4 68 1 0 0 0 0 5 33 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 34 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 42 1 0 0 0 0 14 18 2 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 28 1 0 0 0 0 24 57 1 0 0 0 0 25 28 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 30 1 0 0 0 0 26 60 1 0 0 0 0 27 31 2 0 0 0 0 27 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 32 2 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 31 66 1 0 0 0 0 32 33 1 0 0 0 0 33 67 1 0 0 0 0 M END > DB06680 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GJMNAFGEUJBOCE-MEQIQULJSA-N/SDF?record_type=3d > [H]\C(=N/O)C1=CC=C(C=C1)[C@@]1([H])C[C@@]2(C)[C@@]([H])(CC[C@]2(COC)OC)[C@]2([H])CCC3=CC(=O)CCC3=C12 > InChI=1S/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,16,23-25,31H,8-13,15,17H2,1-3H3/b29-16+/t23-,24+,25-,27-,28+/m0/s1 > GJMNAFGEUJBOCE-MEQIQULJSA-N > C28H35NO4 > 449.5818 > 449.256608613 > 5 > 68 > -0.2915080535394792 > 51.462166756144455 > 1 > 1 > 0 > 0 > (1S,3aS,3bS,10R,11aS)-10-{4-[(E)-(hydroxyimino)methyl]phenyl}-1-methoxy-1-(methoxymethyl)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H,11aH-cyclopenta[a]phenanthren-7-one > 4.28 > 4.278863780333335 > -5.33 > 0 > 0 > 5 > -1 > 18.4625209373762 > 7.386311355595321 > 2.5551800377125735 > 68.12 > 131.27169999999998 > 5 > 1 > 2.11e-03 g/l > biotin > 0 $$$$