66252 -OEChem-03032023403D 63 67 0 1 0 0 0 0 0999 V2000 -4.9824 -1.6671 -0.0637 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8014 0.5762 1.5293 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0273 -2.8242 0.4998 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7101 -3.0931 -1.0599 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4633 -1.7299 0.7188 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4357 2.4861 -0.8221 N 0 0 1 0 0 0 0 0 0 0 0 0 2.0407 -0.3462 -0.8464 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5324 -0.0681 0.2076 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0407 1.3015 0.7037 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9789 0.0695 -1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6432 -1.1355 0.3462 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0575 1.1950 -1.3761 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9464 2.3690 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3524 1.7203 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9514 -0.7184 -0.3413 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4351 0.6513 0.1492 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4216 0.8715 -0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6062 3.5387 -0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2975 1.7960 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9205 3.2310 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1569 -2.4597 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4879 1.1076 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3003 -0.2337 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2014 -1.3008 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3027 1.8182 1.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7102 1.4897 0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2801 -1.2109 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6973 0.5215 0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4836 -0.8074 0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4541 -4.0747 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1859 -3.0732 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 -0.3602 0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 1.2125 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8007 0.2749 -1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5484 -0.8819 -1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8603 -1.2982 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1898 1.3437 -2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3558 3.3367 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1418 2.1285 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6679 2.7001 0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1699 1.8756 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7980 -0.6882 -1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3053 0.9851 -0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2031 4.5005 -0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8396 3.6824 -1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7950 3.4600 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7208 3.8745 -0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6438 -1.2060 -1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7574 -0.5788 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8213 -2.2008 -0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0519 -0.9330 -1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4896 2.4752 2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9085 1.6132 2.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9478 2.3143 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8914 2.5221 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0552 -2.2265 -0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6399 0.8180 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1559 -4.0379 -0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1642 -4.8888 0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4359 -4.2482 0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0382 -3.1578 -0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3493 -3.4936 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0701 -3.6699 0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 24 1 0 0 0 0 2 16 1 0 0 0 0 2 25 1 0 0 0 0 3 21 1 0 0 0 0 3 30 1 0 0 0 0 4 21 2 0 0 0 0 5 29 1 0 0 0 0 5 31 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 11 36 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 28 2 0 0 0 0 26 55 1 0 0 0 0 27 29 2 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 M END > DB11530 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FPGCYQVKNKEGRQ-SXLQGMKLSA-N/SDF?record_type=3d > [H][C@]12C[C@H](OC)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2 > InChI=1S/C24H32N2O5/c1-28-14-5-6-15-16-7-8-26-12-13-9-20(29-2)23(30-3)21(24(27)31-4)17(13)11-19(26)22(16)25-18(15)10-14/h5-6,10,13,17,19-21,23,25H,7-9,11-12H2,1-4H3/t13-,17+,19-,20+,21+,23+/m1/s1 > FPGCYQVKNKEGRQ-SXLQGMKLSA-N > C24H32N2O5 > 428.529 > 428.231122138 > 5 > 63 > 0.49323899550012257 > 48.28935884369399 > 1 > 1 > 0 > 1 > methyl (1R,15S,17S,18R,19S,20S)-6,17,18-trimethoxy-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate > 2.81 > 2.1523363946666665 > -3.44 > 0 > 1 > 5 > 0 > 16.290112706104356 > 6.988254216945966 > 73.02 > 116.9581 > 5 > 1 > 1.55e-01 g/l > methyl (1R,15S,17S,18R,19S,20S)-6,17,18-trimethoxy-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate > 0 $$$$