14687 -OEChem-10061700333D 50 53 0 1 0 0 0 0 0999 V2000 4.7325 -0.7590 -0.7931 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2285 -0.1066 0.3561 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5415 0.7877 0.1120 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3091 -0.3646 -0.5743 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0893 0.8996 -0.3615 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6495 -0.4354 -0.0461 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6031 -1.6867 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7363 -0.1429 0.0122 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4652 1.9899 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1119 -1.6638 -0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 -0.3807 -0.5306 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8900 1.4006 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6413 2.0752 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3643 -0.2400 -2.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8236 0.8704 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0819 2.1691 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8825 -1.6756 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3925 -1.5069 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8881 -0.6372 1.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0417 0.8442 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8728 -0.3975 0.6865 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0116 -1.0398 2.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4988 0.5917 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0679 1.0739 -1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6643 -0.5489 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6574 -1.8838 0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0973 -2.5318 -0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 2.7350 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 2.4884 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 -1.7018 -1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3393 -2.5869 -0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1296 -0.3061 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4538 1.7265 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4327 1.7831 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1304 3.0176 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6286 1.9606 1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8918 -1.0958 -2.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3742 -0.2151 -2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8868 0.6632 -2.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0853 2.4250 -1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5832 2.9934 0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6224 -1.9807 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5762 -2.4924 -0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6818 -1.2886 -1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8968 -2.4464 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4764 1.7664 0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5398 -1.7117 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8496 -0.7426 1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1202 -1.3970 3.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5502 0.5620 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 47 1 0 0 0 0 2 21 1 0 0 0 0 2 50 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 22 3 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 M END > DB13866 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JYILPERKVHXLNF-QMNUTNMBSA-N/SDF?record_type=3d > [H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](O)C=C3CC[C@@]21[H] > InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,14-18,21-22H,4-11H2,2H3/t14-,15-,16+,17+,18-,19-,20-/m0/s1 > JYILPERKVHXLNF-QMNUTNMBSA-N > C20H28O2 > 300.442 > 300.208930142 > 2 > 50 > 35.255823049838774 > 1 > 2 > 0 > 1 > (1S,2R,5S,10R,11S,14R,15S)-14-ethynyl-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-diol > 2.61 > 2.805889449333333 > -4.58 > 0 > 4 > 0 > 17.59493203694474 > 17.524960806331435 > -1.3777798937937855 > 40.46 > 88.3219 > 0 > 1 > 7.85e-03 g/l > (1S,2R,5S,10R,11S,14R,15S)-14-ethynyl-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-diol > 0 $$$$