6419725 -OEChem-11202013353D 96 97 0 1 0 0 0 0 0999 V2000 11.8843 -0.2587 1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0632 0.2343 0.1020 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3911 -0.1847 1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8408 1.2263 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6335 1.4930 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4761 -0.5875 1.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5366 -1.7286 1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6013 0.5823 2.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8807 1.9245 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8891 -1.2128 1.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5960 0.3637 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7863 -0.3839 0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9118 -0.1044 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1752 -0.2786 -0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6868 0.0059 -0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7873 2.2112 -1.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5929 -1.6865 2.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5618 0.6060 2.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6435 -0.3732 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5014 0.2476 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2097 0.4161 -2.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1998 -0.3097 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0118 1.3152 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7184 0.6899 1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6041 1.6809 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3948 -1.1371 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3561 3.1591 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5740 0.8213 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9526 -1.2477 -0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1567 1.1154 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2414 -2.1088 -1.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7943 -2.2577 -1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1317 0.2554 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7007 0.5452 -0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3269 -3.6844 -1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9077 -1.2506 -1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 -0.4409 -0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3911 2.0111 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4643 -1.3638 -1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3501 -0.3048 -0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1743 -0.5412 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0007 -0.5428 1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6040 -0.8593 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8205 1.1649 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9766 1.8354 1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7165 -2.3768 0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4872 -1.8435 1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1489 -2.1046 2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5942 0.4005 3.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6941 1.6571 2.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3026 0.3233 3.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8063 -2.2230 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3683 -1.3320 2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2533 2.8237 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3217 1.1192 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7778 -0.8459 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9374 0.6162 1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7080 0.5093 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3502 -1.2169 -1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9193 2.6792 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3438 3.0025 -2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4376 1.5108 -2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6346 -1.2946 2.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0903 -2.1284 3.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3875 -2.4965 1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5673 1.0015 2.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1489 1.4326 2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0257 0.3079 3.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9637 -1.1072 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8212 -0.4213 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1572 0.1869 -2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7589 -0.1427 -2.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3960 1.4808 -2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6741 2.0291 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6356 0.6955 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1573 0.4756 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9994 1.7067 0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8514 -1.8176 -1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4740 3.3820 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2391 3.6244 -1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1921 3.6571 0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8029 -0.2401 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4328 -0.6122 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9233 2.1739 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7489 -2.7672 -1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3843 -0.8030 -0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1241 -4.3909 -1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5003 -3.9110 -0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0157 -3.9017 -2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 -0.2320 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1555 -1.4653 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8232 2.5916 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 2.2269 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7704 2.3977 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0284 -2.3558 -1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0799 0.6889 -0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 9 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 9 2 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 9 54 1 0 0 0 0 10 12 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 11 19 2 0 0 0 0 11 55 1 0 0 0 0 12 14 1 0 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 15 21 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 17 63 1 0 0 0 0 17 64 1 0 0 0 0 17 65 1 0 0 0 0 18 66 1 0 0 0 0 18 67 1 0 0 0 0 18 68 1 0 0 0 0 19 22 1 0 0 0 0 19 69 1 0 0 0 0 20 23 2 0 0 0 0 20 70 1 0 0 0 0 21 71 1 0 0 0 0 21 72 1 0 0 0 0 21 73 1 0 0 0 0 22 24 1 0 0 0 0 22 26 2 0 0 0 0 23 25 1 0 0 0 0 23 74 1 0 0 0 0 24 75 1 0 0 0 0 24 76 1 0 0 0 0 24 77 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 26 78 1 0 0 0 0 27 79 1 0 0 0 0 27 80 1 0 0 0 0 27 81 1 0 0 0 0 28 30 1 0 0 0 0 28 82 1 0 0 0 0 29 31 2 0 0 0 0 29 83 1 0 0 0 0 30 33 2 0 0 0 0 30 84 1 0 0 0 0 31 32 1 0 0 0 0 31 85 1 0 0 0 0 32 35 1 0 0 0 0 32 36 2 0 0 0 0 33 34 1 0 0 0 0 33 86 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 35 89 1 0 0 0 0 36 39 1 0 0 0 0 36 90 1 0 0 0 0 37 40 1 0 0 0 0 37 91 1 0 0 0 0 38 92 1 0 0 0 0 38 93 1 0 0 0 0 38 94 1 0 0 0 0 39 40 2 0 0 0 0 39 95 1 0 0 0 0 40 96 1 0 0 0 0 M END > DB15909 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ANVAOWXLWRTKGA-NTXLUARGSA-N/SDF?record_type=3d > C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C > InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1 > ANVAOWXLWRTKGA-NTXLUARGSA-N > C40H56 > 536.888 > 536.438201803 > 0 > 96 > 0.0 > 71.14563965767964 > 0 > 0 > 0 > 0 > (6R)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene > 9.79 > 11.167738924666667 > -6.24 > 0 > 0 > 2 > 0 > 0.0 > 191.87840000000014 > 10 > 0 > 3.07e-04 g/l > hi-α > 1 $$$$