11553430 -OEChem-09082318153D 72 74 0 1 0 0 0 0 0999 V2000 4.5929 1.5611 -2.9735 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6893 -1.9120 2.4844 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 -0.1594 -1.9545 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8795 1.2668 1.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 0.7753 1.2178 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8572 1.6405 -0.0518 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3481 1.9668 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3865 -0.6341 0.5771 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0465 0.4437 -0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9862 2.4634 2.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9011 0.2405 1.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 -0.6470 -0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9527 -1.0268 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9961 0.5315 -2.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1767 -1.6489 1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 -0.7658 -0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1409 -2.0103 0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9066 -1.1271 -1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 -1.7494 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1375 -2.1466 -0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9748 -0.9132 -1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8663 -2.8266 0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1241 -3.1824 -1.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1749 -2.5507 3.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5202 0.0685 -3.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1363 0.2002 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0346 1.3487 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1797 2.4729 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0779 3.5926 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2006 4.7277 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7483 0.8714 2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4743 2.4976 -0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 1.8611 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 2.9542 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7865 -1.3682 1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8053 2.1581 3.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9922 2.8978 2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 3.2796 2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6822 -0.0993 2.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9784 -0.6586 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9064 0.6791 1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4235 -1.5640 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0382 -0.4083 -2.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0030 0.7584 -1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2465 1.5910 -3.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7560 -2.4961 1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3675 -0.9470 -2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9782 -1.2590 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5469 -0.4769 -1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3939 -3.7786 0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9003 -2.2010 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9054 -3.0570 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 -4.0556 -1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7226 -2.7652 -2.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1368 -3.5397 -1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1524 0.6063 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5694 -0.2054 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3971 -2.6803 4.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4646 -3.5534 3.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0374 -1.9231 3.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2566 0.5587 -3.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3262 0.7577 -3.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2457 -0.8712 -3.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6231 1.7612 -1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0273 0.9496 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5993 2.0688 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1889 2.8766 0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0759 3.1966 -0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6703 3.9869 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6339 4.3737 1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2219 5.1679 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8476 5.5164 0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 45 1 0 0 0 0 2 15 1 0 0 0 0 2 24 1 0 0 0 0 3 16 1 0 0 0 0 3 25 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 11 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 35 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 26 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 M END > DB18076 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CFMRIVODIXTERW-BDTNDASRSA-N/SDF?record_type=3d > CCCCCCC(C)(C)C1=CC(OC)=C([C@H]2C=C(CO)[C@H]3C[C@@H]2C3(C)C)C(OC)=C1 > InChI=1S/C27H42O3/c1-8-9-10-11-12-26(2,3)19-14-23(29-6)25(24(15-19)30-7)20-13-18(17-28)21-16-22(20)27(21,4)5/h13-15,20-22,28H,8-12,16-17H2,1-7H3/t20-,21+,22+/m0/s1 > CFMRIVODIXTERW-BDTNDASRSA-N > C27H42O3 > 414.63 > 414.313395212 > 3 > 72 > 0.001877460491051645 > 50.613889740537445 > 1 > 1 > 0 > 0 > [(1S,4S,5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methanol > 6.394270423 > 1 > 0 > 3 > 0 > 15.148779011460073 > -2.733724060387364 > 38.69 > 125.73789999999995 > 10 > 0 > [(1S,4S,5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methanol > 1 $$$$