35805 -OEChem-08052213483D 69 73 0 1 0 0 0 0 0999 V2000 3.9868 -0.9830 1.3005 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5781 1.2757 -0.7970 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9983 -5.4696 0.2025 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7305 -0.4149 0.0843 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6604 0.9336 0.5319 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0855 0.3860 0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9572 0.0765 -0.5659 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2452 -1.4023 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 2.4313 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4639 0.3997 -0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0897 0.4357 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7096 1.1339 2.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2179 -1.8291 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5722 -2.3748 -1.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 2.8804 -1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5835 3.3343 1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4554 -3.1932 0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0741 0.9352 -1.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3376 0.1546 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0401 -0.5335 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0048 0.1378 1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9170 -1.0789 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2385 -0.6347 1.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8219 -3.7348 -0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 -4.1444 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8099 0.4114 -0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4362 1.2307 -1.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6996 0.4500 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 0.9881 -0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5128 4.2495 -1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5294 4.7034 1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4507 0.4720 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 5.1609 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2568 -6.3879 -0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0858 0.7838 1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4057 0.2771 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7382 -0.1225 -1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2915 1.4644 -0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0409 -0.0259 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0355 1.1323 2.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6206 0.6221 2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9883 2.1629 1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 -2.0818 -1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6321 2.2248 -1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5891 2.9971 2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1998 -3.5144 1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 1.1196 -2.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0684 -0.2692 1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4223 0.4418 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0194 -1.2080 -1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1857 -0.0204 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2346 1.2103 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9605 -2.1737 0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9413 -0.6995 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9010 -0.0151 2.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9575 -1.5138 2.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2513 -4.4168 -1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6788 -0.0096 -1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1956 1.4291 -0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8590 1.6472 -2.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2911 0.2690 1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4970 4.6070 -2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5106 5.4131 1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0718 -0.5542 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5164 0.9365 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 6.2270 -0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5746 -7.3961 -0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 -6.3219 -0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4866 -6.2691 -1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 29 1 0 0 0 0 2 32 1 0 0 0 0 3 25 1 0 0 0 0 3 34 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 26 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 35 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 36 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 37 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 12 42 1 0 0 0 0 13 17 1 0 0 0 0 14 24 2 0 0 0 0 14 43 1 0 0 0 0 15 30 1 0 0 0 0 15 44 1 0 0 0 0 16 31 2 0 0 0 0 16 45 1 0 0 0 0 17 25 2 0 0 0 0 17 46 1 0 0 0 0 18 27 1 0 0 0 0 18 47 1 0 0 0 0 19 28 2 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 26 32 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 29 2 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 30 33 2 0 0 0 0 30 62 1 0 0 0 0 31 33 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 M END > DB13310 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XZEUAXYWNKYKPL-WDYNHAJCSA-N/SDF?record_type=3d > [H][C@@]1(C2=CC=C(OCCN3CCCC3)C=C2)C2=C(OC(C)(C)[C@@]1([H])C1=CC=CC=C1)C=C(OC)C=C2 > InChI=1S/C30H35NO3/c1-30(2)29(23-9-5-4-6-10-23)28(26-16-15-25(32-3)21-27(26)34-30)22-11-13-24(14-12-22)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,28-29H,7-8,17-20H2,1-3H3/t28-,29+/m1/s1 > XZEUAXYWNKYKPL-WDYNHAJCSA-N > C30H35NO3 > 457.614 > 457.261693991 > 4 > 69 > 1.0000338293295359 > 53.21125360738263 > 1 > 0 > 0 > 0 > 1-(2-{4-[(3R,4R)-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydro-2H-1-benzopyran-4-yl]phenoxy}ethyl)pyrrolidine > 6.75 > 6.0258827403333335 > -6.65 > 1 > 1 > 5 > 1 > 8.999860106854776 > 30.93 > 137.1855 > 7 > 0 > 1.02e-04 g/l > levormeloxifene > 1 $$$$