66249 -OEChem-10051722573D 77 82 0 1 0 0 0 0 0999 V2000 -4.1519 0.7778 -1.8038 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3199 -1.5494 1.9629 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4584 1.3633 0.3857 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1746 -1.1286 -0.5512 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7413 -3.3937 -0.6901 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2583 -1.3167 -0.1845 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3874 -2.6539 -0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0662 0.5277 0.4132 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9510 1.5395 0.0503 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6243 1.2535 0.7751 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1306 -0.1561 0.3291 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2319 1.1281 -0.4274 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5843 -0.8791 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6287 2.8988 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1042 2.6625 -0.1867 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2029 -1.2571 0.5782 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3286 -0.4426 0.8408 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4422 0.5391 1.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4190 2.3042 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 0.6968 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5887 0.6129 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7515 -1.8956 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5078 3.5348 -1.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 2.0619 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4571 -0.3993 2.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -2.0064 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5498 0.4388 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8196 -0.8705 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9766 -0.8948 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6415 3.2264 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1338 -3.0684 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3916 -0.5421 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5100 -2.4437 -0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4470 0.7633 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4480 -1.0880 -1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9715 -2.5653 -1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5798 1.5373 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5809 -0.3141 -1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6467 0.9985 -0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7423 1.4560 -1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 1.2721 1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0442 -0.1154 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5075 -0.9381 -1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3089 -1.6379 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5821 3.2217 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1449 3.6740 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7198 2.9785 0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8892 -2.1869 0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5807 0.4132 2.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9238 1.4717 2.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1390 -0.2714 2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 3.3373 0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3032 -2.1128 -0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 -2.6567 1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8681 3.3561 -2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5473 3.3481 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4201 4.5952 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4999 -0.5332 2.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1236 0.5519 2.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8858 -1.1968 2.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8711 1.2188 -2.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9736 -2.2622 2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1385 1.2131 -0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5527 -1.3821 0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2093 -1.2492 -1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 3.2308 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1318 4.1905 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0323 3.1862 -1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9514 -4.1243 0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7203 1.1973 0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4217 -2.1032 -1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2041 -2.0111 -1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5596 -2.1879 -0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2232 -3.6180 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6451 2.5492 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4115 -0.7328 -1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5315 1.5988 -1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 61 1 0 0 0 0 2 16 1 0 0 0 0 2 62 1 0 0 0 0 3 21 2 0 0 0 0 4 28 1 0 0 0 0 4 33 1 0 0 0 0 5 33 2 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 6 32 1 0 0 0 0 7 31 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 41 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 42 1 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 23 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 24 2 0 0 0 0 19 52 1 0 0 0 0 20 24 1 0 0 0 0 20 27 2 0 0 0 0 21 28 1 0 0 0 0 22 26 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 30 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 29 2 0 0 0 0 26 31 1 0 0 0 0 27 29 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 34 70 1 0 0 0 0 35 38 2 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 37 39 2 0 0 0 0 37 75 1 0 0 0 0 38 39 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 M END > DB13003 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RKHQGWMMUURILY-UHRZLXHJSA-N/SDF?record_type=3d > C[C@@H]1C[C@H]2[C@@H]3C=C(C)C4=CC5=C(C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O)C=NN5C1=CC=CC=C1 > InChI=1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3/t19-,23+,25+,27+,29-,30+,31+,32+/m1/s1 > RKHQGWMMUURILY-UHRZLXHJSA-N > C32H38N2O5 > 530.665 > 530.278072332 > 5 > 77 > 59.80140885585007 > 1 > 2 > 0 > 0 > 2-[(1S,2R,13S,14S,16R,17R,18S,20S)-17,20-dihydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,9,11-tetraen-17-yl]-2-oxoethyl acetate > 3.48 > 3.628784527333331 > -5.21 > 0 > 6 > 0 > 14.767840073803601 > 12.467162306918546 > 2.0486816998633306 > 101.65 > 149.97700000000003 > 5 > 0 > 3.30e-03 g/l > 2-[(1S,2R,13S,14S,16R,17R,18S,20S)-17,20-dihydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,9,11-tetraen-17-yl]-2-oxoethyl acetate > 0 $$$$