73078 -OEChem-06141816373D 88 94 0 1 0 0 0 0 0999 V2000 1.0514 0.3972 -0.7179 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6745 0.5554 -1.6667 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1097 2.8830 -1.3393 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8225 0.3927 1.6454 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6202 -0.8170 -0.8485 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5202 0.9812 -0.1262 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 3.6855 1.3457 N 0 0 2 0 0 0 0 0 0 0 0 0 1.5681 -5.6401 -0.1876 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.3275 2.6597 0.3504 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6846 -4.4648 -0.3922 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1491 2.6923 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1983 5.0136 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8992 3.8715 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3224 5.0664 0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 -3.1621 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1961 2.7798 -0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -5.7127 1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2467 -3.1648 1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8064 -4.4568 1.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6821 -4.7461 0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 1.5596 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9516 -1.9406 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3614 3.2932 2.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2333 3.9139 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4825 -0.7313 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6170 2.3121 -0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7471 -1.9473 1.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0957 1.6247 -1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6511 -5.6985 -1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7655 -3.7333 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8212 2.8029 -0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3518 -0.7357 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9328 0.9575 -0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6258 3.2049 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1779 -2.8428 1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3601 -3.6592 -1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2369 0.4990 -0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9312 2.7507 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6885 -1.7799 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1432 -1.8739 0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3244 -2.6881 -1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2392 1.4010 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5288 0.4694 -3.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1312 2.5298 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0520 0.9211 2.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8737 0.5770 1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 1.6765 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -4.3772 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5163 5.7513 1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6633 5.3517 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 5.1266 1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 5.9822 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7646 2.1774 -1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 3.7998 -1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7223 -6.5872 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2304 -5.9094 1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8547 -4.5207 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7964 -4.4346 2.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5602 -4.8135 1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0581 -5.7288 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2544 -1.9300 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7801 2.3132 2.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8067 3.9989 3.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 3.2902 2.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8156 4.8233 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4584 -1.9482 2.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3283 -4.8395 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2425 -5.7498 -2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2446 -6.6091 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1485 0.2721 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4033 4.2593 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7382 -2.8897 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0633 -4.3486 -2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7051 3.4577 0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4470 -1.1909 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7668 -2.6302 -2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4710 0.4124 -3.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9986 1.3285 -3.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 -0.4422 -3.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1121 3.2025 0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0988 2.6284 -0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0110 1.4927 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9847 0.8891 2.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3841 1.9448 2.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 0.3369 3.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9199 0.2590 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2548 -0.2651 1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7672 1.4133 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 25 1 0 0 0 0 2 28 1 0 0 0 0 2 43 1 0 0 0 0 3 31 1 0 0 0 0 3 44 1 0 0 0 0 4 32 1 0 0 0 0 4 45 1 0 0 0 0 5 37 1 0 0 0 0 5 39 1 0 0 0 0 6 42 1 0 0 0 0 6 46 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 47 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 10 48 1 0 0 0 0 11 13 1 0 0 0 0 11 21 2 0 0 0 0 12 14 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 24 2 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 18 1 0 0 0 0 15 22 2 0 0 0 0 16 26 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 17 56 1 0 0 0 0 18 19 1 0 0 0 0 18 27 2 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 30 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 28 1 0 0 0 0 22 25 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 31 1 0 0 0 0 24 65 1 0 0 0 0 25 32 2 0 0 0 0 26 33 2 0 0 0 0 26 34 1 0 0 0 0 27 32 1 0 0 0 0 27 66 1 0 0 0 0 28 31 2 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 33 37 1 0 0 0 0 33 70 1 0 0 0 0 34 38 2 0 0 0 0 34 71 1 0 0 0 0 35 40 1 0 0 0 0 35 72 1 0 0 0 0 36 41 2 0 0 0 0 36 73 1 0 0 0 0 37 42 2 0 0 0 0 38 42 1 0 0 0 0 38 74 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 40 75 1 0 0 0 0 41 76 1 0 0 0 0 43 77 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 44 80 1 0 0 0 0 44 81 1 0 0 0 0 44 82 1 0 0 0 0 45 83 1 0 0 0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0 46 86 1 0 0 0 0 46 87 1 0 0 0 0 46 88 1 0 0 0 0 M END > DB14066 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WVTKBKWTSCPRNU-KYJUHHDHSA-N/SDF?record_type=3d > COC1=CC=C2C[C@@H]3N(C)CCC4=C3C(OC3=CC5=C(CCN(C)[C@H]5CC5=CC=C(OC1=C2)C=C5)C=C3OC)=C(OC)C(OC)=C4 > InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1 > WVTKBKWTSCPRNU-KYJUHHDHSA-N > C38H42N2O6 > 622.762 > 622.30428708 > 6 > 88 > 68.2988699144208 > 0 > 0 > 0 > 0 > (1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{14,18}.0^{27,31}.0^{22,33}]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24(32),25,27(31),35-dodecaene > 5.55 > 6.478262634666667 > -5.32 > 0 > 7 > 2 > 8.283606505415225 > 61.86 > 180.11459999999994 > 4 > 0 > 2.96e-03 g/l > (1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{14,18}.0^{27,31}.0^{22,33}]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24(32),25,27(31),35-dodecaene > 0 $$$$