9954368 -OEChem-09231821483D 63 67 0 1 0 0 0 0 0999 V2000 -2.7474 -1.9621 0.1753 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8970 -3.3794 -1.7369 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5732 -2.9903 0.4435 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2760 -0.9305 0.4159 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3982 1.9544 0.1771 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2582 0.5891 -0.5679 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7922 1.7478 1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4316 -0.3425 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1387 1.0337 1.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2795 -0.1501 0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 -0.0995 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2141 2.8849 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6582 -1.4383 -1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3355 -1.0491 1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3995 -1.3224 1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7434 -1.1446 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5977 -0.7241 0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1678 -0.6107 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1601 0.2351 -1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7661 -1.0507 0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1323 3.6383 -1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2177 2.9782 0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0654 -1.6816 0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7049 -2.3274 -0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5431 -2.1333 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9140 -1.2129 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3921 -0.3929 -1.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4659 -1.6788 0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5451 -1.3499 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 4.4911 -1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 3.8310 0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9530 4.5873 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2616 2.4717 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3327 0.8203 -1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8581 2.7071 2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0382 1.1487 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9388 1.7450 1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2876 0.7152 2.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0057 -1.5929 -1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0046 -0.8979 1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3048 -0.9296 2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5071 -2.4133 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7538 -2.2090 -1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1553 -0.5986 -1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4886 -1.3501 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8336 0.2709 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2002 0.4390 -1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8276 -1.1805 -1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0518 0.9605 -1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5766 -1.3176 1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9037 3.5698 -1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 2.3952 1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7848 -1.5364 1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2100 -2.7630 0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1207 -1.3866 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7659 -0.1385 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1967 -0.1297 -1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5806 -2.4201 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0203 5.0790 -2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6485 3.9033 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7989 5.2501 -0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2210 -3.3537 -2.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5688 -3.6783 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 29 1 0 0 0 0 2 24 1 0 0 0 0 2 62 1 0 0 0 0 3 25 1 0 0 0 0 3 63 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 33 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 14 2 0 0 0 0 11 19 2 0 0 0 0 11 20 1 0 0 0 0 12 21 2 0 0 0 0 12 22 1 0 0 0 0 13 24 1 0 0 0 0 13 39 1 0 0 0 0 14 25 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 27 1 0 0 0 0 19 49 1 0 0 0 0 20 28 2 0 0 0 0 20 50 1 0 0 0 0 21 30 1 0 0 0 0 21 51 1 0 0 0 0 22 31 2 0 0 0 0 22 52 1 0 0 0 0 23 26 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 2 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 29 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 30 32 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 M END > DBMET01444 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SRFOURLTANIWOZ-YWEHKCAJSA-N/SDF?record_type=3d > [H][C@@]1(CCC2=CC(O)=C(O)C=C2[C@@]1([H])C1=CC=C(OCCN2CCCC2)C=C1)C1=CC=CC=C1 > InChI=1S/C28H31NO3/c30-26-18-22-10-13-24(20-6-2-1-3-7-20)28(25(22)19-27(26)31)21-8-11-23(12-9-21)32-17-16-29-14-4-5-15-29/h1-3,6-9,11-12,18-19,24,28,30-31H,4-5,10,13-17H2/t24-,28+/m1/s1 > SRFOURLTANIWOZ-YWEHKCAJSA-N > C28H31NO3 > 429.56 > 429.230393862 > 4 > 63 > 48.517276730504285 > 1 > 2 > 0 > 1 > (5R,6S)-6-phenyl-5-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,6,7,8-tetrahydronaphthalene-2,3-diol > 5.57 > 5.523758542450962 > -5.29 > 1 > 5 > 1 > 12.975401510766044 > 9.671631453578096 > 8.90051463249462 > 52.93000000000001 > 128.81249999999994 > 6 > 0 > 2.21e-03 g/l > (5R,6S)-6-phenyl-5-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,6,7,8-tetrahydronaphthalene-2,3-diol > 0 $$$$