13559281 -OEChem-10051721293D 67 71 0 1 0 0 0 0 0999 V2000 1.8120 -3.7701 -1.4324 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5994 -2.8612 0.3194 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5249 -0.0589 -1.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0314 5.2377 0.4908 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4942 -1.7678 0.0024 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2366 -2.3921 0.6443 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3022 -3.0623 -0.2978 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7625 -1.3531 1.1648 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0159 -0.9611 -1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 -3.3998 1.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0715 -3.9495 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0816 0.1032 -0.9030 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2036 -0.4166 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3049 -0.8646 0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9380 -2.0560 1.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5080 -0.0656 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7612 -2.8601 -0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0827 -1.0847 2.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4839 1.4756 -0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5505 -0.5438 0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0428 0.8949 -1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1496 -2.6584 -2.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8592 -0.5200 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2812 0.3363 -1.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4535 2.0658 -1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0243 2.1255 0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3252 -0.0571 -0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9682 3.3169 -0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5389 3.3769 0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5108 3.9726 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0968 5.6525 1.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4950 6.1449 -0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2980 -2.9786 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2783 -0.7265 1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5753 -1.6569 -1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8773 -0.5233 -1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 -4.2036 1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -2.9206 2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 -3.9199 1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9239 -5.0025 0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5319 0.2720 -1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 -1.4215 1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1364 -0.3836 0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 -0.0659 1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6060 -2.4653 2.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2932 -2.9049 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7543 -0.2573 2.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8907 -1.6013 2.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0825 -4.3529 -1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3015 1.8366 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3155 1.1587 -1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1127 -3.6106 -2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4999 -1.9265 -2.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1738 -2.2754 -2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6167 -0.8701 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0361 -0.5447 -2.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7065 1.1027 -2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8079 1.5875 -2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7251 1.7057 1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7284 3.7500 -1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1538 3.8648 1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4381 4.8367 2.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1188 6.0016 2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8069 6.4766 2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8130 6.1598 -1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4965 5.8641 -0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 7.1732 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 49 1 0 0 0 0 2 17 2 0 0 0 0 3 27 2 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 33 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 12 41 1 0 0 0 0 13 16 2 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 27 1 0 0 0 0 23 55 1 0 0 0 0 24 27 1 0 0 0 0 24 56 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 26 29 2 0 0 0 0 26 59 1 0 0 0 0 28 30 2 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 M END > DB08867 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HKDLNTKNLJPAIY-WKWWZUSTSA-N/SDF?record_type=3d > CN(C)C1=CC=C(C=C1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(C)=O)[C@@H]2CCC3=CC(=O)CCC3=C12 > InChI=1S/C28H35NO3/c1-17(30)28(32)14-13-25-23-11-7-19-15-21(31)10-12-22(19)26(23)24(16-27(25,28)2)18-5-8-20(9-6-18)29(3)4/h5-6,8-9,15,23-25,32H,7,10-14,16H2,1-4H3/t23-,24+,25-,27-,28-/m0/s1 > HKDLNTKNLJPAIY-WKWWZUSTSA-N > C28H35NO3 > 433.592 > 433.261693991 > 4 > 67 > 49.66339489248065 > 1 > 1 > 0 > 1 > (10S,11S,14R,15S,17R)-14-acetyl-17-[4-(dimethylamino)phenyl]-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-5-one > 4.45 > 4.180761779333334 > -4.66 > 0 > 5 > 0 > 17.596370741148238 > 12.69753535208616 > 4.889632544525982 > 57.61 > 129.2858 > 3 > 1 > 9.43e-03 g/l > (10S,11S,14R,15S,17R)-14-acetyl-17-[4-(dimethylamino)phenyl]-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-5-one > 0 $$$$