4369568 -OEChem-10051721053D 64 68 0 1 0 0 0 0 0999 V2000 2.4534 -1.1953 0.7751 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6805 -2.3453 -0.1094 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7929 0.1188 1.2129 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4929 4.6979 0.3813 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7442 -0.4261 0.5988 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 0.0144 -1.3775 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7061 0.1946 -1.5134 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8627 -1.2457 -0.5296 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4361 -0.2023 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4510 1.2786 -0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -0.6283 -2.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7843 -0.8737 0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3760 -1.5407 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2864 0.9461 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1185 -0.4512 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4897 1.7776 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6934 0.8582 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7920 0.1279 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8949 -1.4061 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5301 1.8964 -1.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 1.7913 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4693 -1.1961 1.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 -2.3288 -1.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3551 -1.0218 0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4930 -1.3565 0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4785 -0.2077 1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -0.8695 2.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3492 -2.0812 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6143 -2.5993 -1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7195 -1.2923 0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1251 3.0491 -1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 2.9440 0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 3.5729 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7751 -0.1824 -2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9241 1.2510 -1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3115 -2.1205 -1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7249 -0.3482 -3.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3079 -0.4574 -2.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0967 -1.7035 -2.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4188 1.2130 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0518 1.1390 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1524 -0.4609 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6786 -1.3139 0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4098 2.0787 1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5792 2.6864 0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4246 1.2806 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1945 0.7082 1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3110 0.6588 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3003 -2.4153 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8519 -1.2522 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3068 1.5004 -2.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4465 1.3490 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 -1.7026 2.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3113 -2.7355 -2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1129 -0.4168 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0673 -0.3620 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5194 -1.5579 1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3424 -1.1281 3.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 -3.2134 -2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2471 -0.8950 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8456 3.5293 -1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2914 3.3490 1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0896 0.5731 0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0979 4.9977 -0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 25 1 0 0 0 0 2 28 1 0 0 0 0 3 26 1 0 0 0 0 3 63 1 0 0 0 0 4 33 1 0 0 0 0 4 64 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 35 1 0 0 0 0 8 13 1 0 0 0 0 8 36 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 10 20 2 0 0 0 0 10 21 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 22 1 0 0 0 0 13 23 2 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 26 2 0 0 0 0 18 48 1 0 0 0 0 19 25 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 31 1 0 0 0 0 20 51 1 0 0 0 0 21 32 2 0 0 0 0 21 52 1 0 0 0 0 22 27 2 0 0 0 0 22 53 1 0 0 0 0 23 29 1 0 0 0 0 23 54 1 0 0 0 0 24 30 2 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 33 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 M END > DB07567 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XPVKGTWRXBSJKO-LHXLBICKSA-N/SDF?record_type=3d > [H][C@@]1(C)C2=CC(O)=CC=C2O[C@@]([H])(C2=CC=C(OCCN3CCCC3)C=C2)[C@@]1([H])C1=CC=C(O)C=C1 > InChI=1S/C28H31NO4/c1-19-25-18-23(31)10-13-26(25)33-28(27(19)20-4-8-22(30)9-5-20)21-6-11-24(12-7-21)32-17-16-29-14-2-3-15-29/h4-13,18-19,27-28,30-31H,2-3,14-17H2,1H3/t19-,27-,28+/m1/s1 > XPVKGTWRXBSJKO-LHXLBICKSA-N > C28H31NO4 > 445.55 > 445.225308485 > 5 > 64 > 0.9849978908169619 > 49.86756976366041 > 1 > 2 > 0 > 1 > (2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-3,4-dihydro-2H-1-benzopyran-6-ol > 5.26 > 5.169172443091484 > -5.00 > 1 > 1 > 5 > 1 > 10.364547970275895 > 9.783816096173526 > 8.901761392630677 > 62.160000000000004 > 129.8149 > 6 > 0 > 4.44e-03 g/l > biotin > 0 $$$$