10025615 -OEChem-10051722593D 79 81 0 1 0 0 0 0 0999 V2000 -8.2249 0.4224 -1.7001 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6091 2.6591 -0.9725 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 -1.3797 0.0216 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0504 -1.1033 0.8796 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2925 -1.2946 1.1242 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6084 0.0275 1.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0694 -0.0116 1.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7447 -2.7897 -0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3283 -0.7730 0.1220 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6662 -1.5406 0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 -0.3135 -1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6544 -3.1229 -1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7809 -2.8823 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4677 -0.4983 1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6633 -1.9084 -0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8529 -0.2390 0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6998 -0.6922 0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9859 1.0280 -0.3782 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0032 -0.9731 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.1416 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5910 2.2933 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0388 -0.1238 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5321 1.4063 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7297 -0.0863 -1.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 3.5849 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3773 -0.4320 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9471 1.1741 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8970 0.7257 -1.2847 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5119 2.3454 0.0889 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8964 2.0360 -0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4474 1.3201 2.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2404 -1.9918 1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1257 -2.1136 1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0224 -0.1321 2.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9376 1.0159 1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3316 0.8829 1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3068 -0.0213 2.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -2.9226 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0119 -3.5417 0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1880 0.1418 -0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 -0.3363 -1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 -0.4654 -1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7717 0.7048 -0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6738 -4.1731 -1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8482 -2.5289 -2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7168 -3.0741 -0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7141 -3.6586 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 0.3278 1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 -1.3758 1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0488 -1.8620 -1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -2.8930 -0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6806 -1.8283 -1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1828 -1.1313 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5529 -0.1425 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4977 0.2629 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2636 0.9291 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1955 -1.9039 -0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3602 1.9911 -1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2238 2.4020 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5640 2.1841 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3774 2.3347 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 1.5066 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6432 0.5889 0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8995 -0.3395 -2.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9665 -0.9631 -1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6063 0.1172 -2.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1982 4.4048 0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0262 3.4892 -1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6391 3.8692 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3397 -1.3398 -1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1005 -0.6551 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2801 0.8277 -2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5817 3.2360 0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6379 1.9750 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2260 2.8496 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4090 2.2981 2.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1093 0.4845 2.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5395 1.1669 -2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9775 3.4182 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 78 1 0 0 0 0 2 29 1 0 0 0 0 2 79 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 32 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 12 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 40 1 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 16 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 18 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 19 1 0 0 0 0 17 55 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 56 1 0 0 0 0 19 22 2 0 0 0 0 19 57 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 58 1 0 0 0 0 21 25 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 28 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 29 1 0 0 0 0 27 31 2 0 0 0 0 28 30 1 0 0 0 0 28 72 1 0 0 0 0 29 30 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 M END > DB13097 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NWFOBODUYTUMNC-VPSCEVSQSA-N/SDF?record_type=3d > CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)C(C)C > InChI=1S/C29H48O2/c1-7-22(19(2)3)11-10-20(4)26-14-15-27-23(9-8-16-29(26,27)6)12-13-24-17-25(30)18-28(31)21(24)5/h12-13,19-20,22,25-28,30-31H,5,7-11,14-18H2,1-4,6H3/b23-12+,24-13-/t20-,22-,25-,26-,27+,28+,29-/m1/s1 > NWFOBODUYTUMNC-VPSCEVSQSA-N > C29H48O2 > 428.701 > 428.365430786 > 2 > 79 > 54.08842146153768 > 1 > 2 > 0 > 0 > (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol > 7.00 > 6.553443443000001 > -5.67 > 1 > 3 > 0 > 15.288747760735944 > 14.392873609845417 > -2.7596614720148134 > 40.46 > 133.846 > 7 > 0 > 9.23e-04 g/l > (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol > 0 $$$$