10137509 -OEChem-09231821493D 63 67 0 1 0 0 0 0 0999 V2000 -2.8316 -1.9785 0.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1905 -1.2254 1.6643 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4548 -3.2361 -0.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3232 -0.8945 0.4687 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 1.8161 0.1048 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2022 0.5150 -0.7348 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8477 1.4897 1.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3630 -0.4605 -0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1796 0.7417 1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2565 -0.3710 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 -0.1581 -0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 2.7856 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5306 -1.4925 -1.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2979 -1.3068 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4232 -1.3257 1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8465 -0.9956 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6330 -0.6502 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2553 -0.4365 -0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 -1.1787 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2461 0.2600 -1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 3.6283 -1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 2.8259 1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1205 -1.6909 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5637 -2.4193 -1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4470 -2.3270 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9918 -1.1820 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5210 -1.7922 0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4850 -0.3536 -1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6225 -1.3798 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0561 4.5173 -1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7922 3.7147 0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9035 4.5605 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2613 2.3479 -0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2411 0.8257 -1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9568 2.4045 2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0998 0.8686 2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9866 1.4530 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3503 0.3477 2.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8502 -1.5793 -2.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2813 -1.0124 2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5544 -2.4153 1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8919 -2.0365 -1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2737 -0.4077 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5336 -1.2643 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8303 0.3171 1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2745 0.6343 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9527 -0.9412 -1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5466 -1.5125 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1509 1.0413 -2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8669 3.6020 -1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3245 2.1739 1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7975 -1.6309 1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2954 -2.7566 0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6670 -3.2065 -2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2421 -1.2712 -1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8120 -0.1271 0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6236 -2.5879 1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3084 -0.0230 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0313 5.1749 -2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5418 3.7459 1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8339 -1.9497 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7382 5.2516 -0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4010 -3.8655 -0.9296 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 14 1 0 0 0 0 2 61 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 2 0 0 0 0 8 13 1 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 1 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 2 0 0 0 0 13 39 1 0 0 0 0 14 25 2 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 27 1 0 0 0 0 19 48 1 0 0 0 0 20 28 2 0 0 0 0 20 49 1 0 0 0 0 21 30 1 0 0 0 0 21 50 1 0 0 0 0 22 31 2 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 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 62 1 0 0 0 0 M END > DBMET01445 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JCTZZYPQTCJQEQ-KCWPFWIISA-N/SDF?record_type=3d > [H][C@@]1(CCC2=C(O)C(O)=CC=C2[C@@]1([H])C1=CC=C(OCCN2CCCC2)C=C1)C1=CC=CC=C1 > InChI=1S/C28H31NO3/c30-26-15-14-24-25(28(26)31)13-12-23(20-6-2-1-3-7-20)27(24)21-8-10-22(11-9-21)32-19-18-29-16-4-5-17-29/h1-3,6-11,14-15,23,27,30-31H,4-5,12-13,16-19H2/t23-,27+/m1/s1 > JCTZZYPQTCJQEQ-KCWPFWIISA-N > C28H31NO3 > 429.56 > 429.230393862 > 4 > 63 > 48.4392251810641 > 1 > 2 > 0 > 1 > (5R,6S)-6-phenyl-5-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,6,7,8-tetrahydronaphthalene-1,2-diol > 5.48 > 5.528912519764154 > -5.23 > 1 > 5 > 1 > 12.990787651110871 > 9.692470166053717 > 8.906109538619734 > 52.93000000000001 > 128.81249999999994 > 6 > 0 > 2.51e-03 g/l > (5R,6S)-6-phenyl-5-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,6,7,8-tetrahydronaphthalene-1,2-diol > 0 $$$$