9806190 -OEChem-03111912393D 76 80 0 1 0 0 0 0 0999 V2000 3.3375 -1.3785 -0.6210 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7947 0.8537 1.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0211 2.0530 -1.2430 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5014 -1.5983 0.1576 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1552 -4.5487 -1.7173 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0356 5.1959 0.3918 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5013 -0.1872 0.5528 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9438 -1.5208 1.0951 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0133 -0.5454 0.4877 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5615 -1.4819 1.3800 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8006 0.0723 -0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8861 -1.8549 2.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2657 -1.3583 1.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7585 0.0638 -0.7251 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3374 -1.1043 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 1.0122 1.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0165 -2.8155 2.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4748 -1.7616 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9474 0.6222 0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5324 -2.9229 1.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3673 1.4359 -0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0255 -2.8443 0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3494 -1.4334 -1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7843 1.4875 -0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9166 -3.7369 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7272 -2.6885 -2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6237 -1.8373 -0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3212 1.5651 0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 2.5461 -1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3532 -3.7130 -1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8758 2.8157 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5177 3.7968 -0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8184 -2.6958 -1.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4740 3.9315 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8970 2.8735 -2.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1726 6.1825 -0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4954 5.5198 1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1001 -2.3022 0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7754 -0.7070 2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1729 0.9934 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0864 -0.7246 -1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9017 -2.9287 2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5892 -1.3395 3.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7027 -0.7637 2.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8924 -2.2464 1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0358 -0.1166 -1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8801 0.9174 2.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2562 1.1339 1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5907 1.9549 1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6527 -2.8898 3.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5849 -3.6628 1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9746 -2.1104 2.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8297 -3.8641 2.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8963 -0.7264 -2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2627 -0.9468 -1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0683 2.2833 -0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 0.8819 -1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3191 -4.5257 0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8496 -3.1397 -2.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4522 -2.4279 -3.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6648 0.7324 1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2393 2.4639 -1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6256 2.8843 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1786 4.6463 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8493 -3.0604 -1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1452 -3.5556 -1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6349 -2.1074 -2.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8823 3.2835 -2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5490 2.2819 -3.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2089 3.7026 -2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9023 6.9532 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2181 6.6853 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5284 5.7283 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5849 6.6036 1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4815 5.0823 1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7934 5.1653 2.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 27 1 0 0 0 0 2 19 2 0 0 0 0 3 24 1 0 0 0 0 3 35 1 0 0 0 0 4 27 2 0 0 0 0 5 30 2 0 0 0 0 6 34 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 38 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 39 1 0 0 0 0 11 14 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 14 46 1 0 0 0 0 15 18 2 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 20 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 28 2 0 0 0 0 21 29 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 30 1 0 0 0 0 25 58 1 0 0 0 0 26 30 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 33 1 0 0 0 0 28 31 1 0 0 0 0 28 61 1 0 0 0 0 29 32 2 0 0 0 0 29 62 1 0 0 0 0 31 34 2 0 0 0 0 31 63 1 0 0 0 0 32 34 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 M END > DB05253 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JVBGZFRPTRKSBB-MJBQOYBXSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](OC(C)=O)(C(=O)COC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H] > InChI=1S/C31H39NO5/c1-19(33)37-31(28(35)18-36-5)15-14-27-25-12-8-21-16-23(34)11-13-24(21)29(25)26(17-30(27,31)2)20-6-9-22(10-7-20)32(3)4/h6-7,9-10,16,25-27H,8,11-15,17-18H2,1-5H3/t25-,26+,27-,30-,31-/m0/s1 > JVBGZFRPTRKSBB-MJBQOYBXSA-N > C31H39NO5 > 505.655 > 505.28282336 > 5 > 76 > 56.90190295363451 > 1 > 0 > 0 > 0 > (1R,3aS,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-(2-methoxyacetyl)-11a-methyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate > 4.63 > 4.447765647333332 > -4.96 > 1 > 5 > 0 > 19.53268261548453 > 18.423826369353357 > 4.8896325374505905 > 72.91 > 144.89069999999995 > 7 > 0 > 5.56e-03 g/l > nomifensine maleate > 0 $$$$