259846 -OEChem-10051722493D 81 85 0 1 0 0 0 0 0999 V2000 -5.8132 1.6024 0.9021 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4748 -1.0328 0.2422 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0209 -1.0594 -0.4060 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0743 0.4210 0.0655 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9040 0.0418 0.3176 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6277 0.6170 0.3660 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3720 -0.0287 -0.1541 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9892 -1.4153 0.1497 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4214 -0.4969 -0.4021 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7096 -2.4654 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4159 -2.0523 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1606 1.4824 0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2787 1.4379 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2123 -2.4888 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8937 -1.9089 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4203 0.9493 0.4088 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9975 -0.3725 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0651 2.0170 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4046 -1.4451 1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9673 -0.7790 -1.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4246 -1.1865 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7676 0.2385 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9247 0.6213 1.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4525 1.1221 -0.3905 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3835 2.0340 -0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0431 -1.7967 1.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3970 2.3131 -0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5588 -1.0420 -1.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6382 -1.1203 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 2.3733 -1.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2332 3.4194 0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0214 0.6256 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9218 -0.1768 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3703 0.0967 -1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1560 -0.3422 -1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 -3.1953 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6146 -2.8506 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0967 -3.0777 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3633 -1.9467 -1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1364 1.3575 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5480 2.4915 0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3128 1.7966 -0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8470 2.1512 0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -3.4842 -0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3399 -2.3510 -1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4476 -2.6590 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0498 -2.1654 0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2865 1.0305 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3051 2.4178 -0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1255 2.7483 0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3826 -1.5059 2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0126 -2.4470 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1875 -0.7625 2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9551 -0.7878 -2.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4009 -1.5483 -2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5309 0.1881 -2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4693 -1.2221 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 -1.9246 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3340 0.1822 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4337 0.7325 -0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8692 1.1146 2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0047 -0.3779 2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1685 1.1684 2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3618 1.2159 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7480 3.0684 -1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1908 1.7440 -2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0530 -1.8808 2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5358 -2.7685 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 -1.0784 2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6531 -0.9787 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2994 -2.1036 -1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1760 -0.5544 -2.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4599 -2.1995 0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7260 -0.9807 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2615 -0.7738 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1037 2.5253 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4318 1.8135 -2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6739 2.0022 -2.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7089 3.4073 -2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2154 4.4045 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 3.3677 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 76 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 33 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 34 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 0 0 0 0 8 26 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 22 1 0 0 0 0 16 27 1 0 0 0 0 16 48 1 0 0 0 0 17 24 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 25 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 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 25 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 30 1 0 0 0 0 27 31 2 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 M END > DB12622 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MQYXUWHLBZFQQO-QGTGJCAVSA-N/SDF?record_type=3d > [H][C@]12[C@@H](CC[C@]1(C)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C > InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1 > MQYXUWHLBZFQQO-QGTGJCAVSA-N > C30H50O > 426.729 > 426.38616623 > 1 > 81 > 53.787462073711126 > 1 > 1 > 0 > 0 > (1R,2R,5R,8R,9R,10R,13R,14R,17S,19R)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-ol > 5.97 > 7.448046480999999 > -6.34 > 0 > 5 > 0 > 19.48943339017772 > -0.8351218351362649 > 20.23 > 130.90829999999997 > 1 > 0 > 1.95e-04 g/l > lupeol > 1 $$$$