164090 -OEChem-12101913563D 72 77 0 1 0 0 0 0 0999 V2000 4.6801 -0.8341 0.0155 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6211 -2.7086 -1.7248 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3754 5.7017 0.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2122 -0.8939 0.2133 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2827 -1.9925 0.7621 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5395 -1.7120 0.0420 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1081 -1.4786 1.1568 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1250 -2.6644 1.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5719 -2.5743 1.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 -0.3361 -1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 0.1412 -0.8919 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7941 -0.8075 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6651 -2.5884 -1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4642 0.2726 1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9346 -2.6251 1.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4576 -1.7199 -2.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1042 -1.0385 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4232 -2.2929 1.8664 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3937 -1.0106 -1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9331 -1.9358 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 1.6272 -0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8923 -0.3659 -1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7219 -1.1914 2.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0888 -2.4609 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6959 -1.3768 -2.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6561 2.5694 -1.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8437 2.0284 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5703 -2.2040 -1.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5440 3.9245 -0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9559 3.3835 0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2622 4.3316 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 6.2237 0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7248 6.6082 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1265 -2.7482 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0017 -0.7142 1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8262 -3.7061 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0314 -2.1464 2.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5221 -1.1317 -1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 0.4345 -1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2142 -2.1234 2.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9727 -3.5779 1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 0.0870 -1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7196 -2.9361 -1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -3.4848 -1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -0.0485 2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0725 1.0549 0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5431 0.7483 1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 -2.8726 2.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 -3.5328 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9859 -2.2862 -2.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8047 -0.9974 -2.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9297 -3.2007 2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2798 -1.6188 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7209 -0.0388 -1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5785 0.3577 -0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2772 0.2105 -2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3456 -1.4739 3.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2690 -0.2329 2.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8023 -1.0312 2.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6923 -3.1211 0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0388 -2.0524 -2.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3375 -0.8452 -2.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2654 2.2811 -2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 1.3334 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0829 4.6384 -1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5808 3.6667 1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6625 7.3105 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 6.0128 2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4843 5.7985 0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7491 6.8949 -0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6872 6.1608 0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6273 7.5273 0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 19 1 0 0 0 0 2 28 2 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 34 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 42 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 18 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 19 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 24 2 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 25 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 28 1 0 0 0 0 24 60 1 0 0 0 0 25 28 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 29 1 0 0 0 0 26 63 1 0 0 0 0 27 30 2 0 0 0 0 27 64 1 0 0 0 0 29 31 2 0 0 0 0 29 65 1 0 0 0 0 30 31 1 0 0 0 0 30 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 M END > DB15585 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HFDGABTZPISMDD-IEVXGSBISA-N/SDF?record_type=3d > [H][C@@]12CC[C@@]3(CCCO3)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3[C@H](C)C[C@@]21[H] > InChI=1S/C30H39NO2/c1-19-16-25-27-12-14-30(13-5-15-33-30)29(27,2)18-26(20-6-8-21(9-7-20)31(3)4)28(25)23-11-10-22(32)17-24(19)23/h6-9,17,19,25-27H,5,10-16,18H2,1-4H3/t19-,25+,26-,27+,29+,30+/m1/s1 > HFDGABTZPISMDD-IEVXGSBISA-N > C30H39NO2 > 445.647 > 445.2980795 > 3 > 72 > 52.9099136744578 > 1 > 0 > 0 > 0 > (1R,3aS,3bS,5R,10R,11aS)-10-[4-(dimethylamino)phenyl]-5,11a-dimethyl-2,3,3a,3b,4,5,7,8,9,10,11,11a-dodecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-7-one > 5.82 > 5.404717579666666 > -5.64 > 0 > 6 > 0 > 18.371362349028743 > 4.8896333859264685 > 29.54 > 136.34069999999997 > 2 > 0 > 1.01e-03 g/l > digoxigenin > 1 $$$$