76957773 -OEChem-10061700273D 55 60 0 1 0 0 0 0 0999 V2000 -0.3657 -6.0294 0.3603 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1900 -2.2243 -0.3448 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0877 3.4437 -0.0511 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8181 -3.3451 1.3988 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2871 1.9646 -0.7234 N 0 0 2 0 0 0 0 0 0 0 0 0 1.8722 2.2411 0.3464 N 0 0 2 0 0 0 0 0 0 0 0 0 0.8887 0.1135 -0.1797 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4645 -0.4817 -0.2583 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0965 0.6123 -1.3128 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6836 2.0005 0.6491 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3953 0.1833 0.7977 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7362 1.3822 0.7197 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0878 -0.9788 0.2912 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3798 0.4200 -1.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5913 1.2004 1.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4830 1.0430 0.0924 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7581 2.1971 -0.6679 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3782 0.0133 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8993 1.3032 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3887 0.2171 -0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2051 -1.0632 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1749 3.4769 1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2700 1.5144 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0860 -0.8883 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2341 -3.3420 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5836 -0.8476 -0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1111 0.4295 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1382 -4.5555 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9986 -1.3005 -0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6623 0.5068 -2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6450 3.0390 0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8323 -0.5646 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9263 1.0957 1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0616 -1.0953 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5453 -0.4271 -2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8373 1.2992 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2675 1.8847 2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0234 0.6929 2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1231 1.4793 0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1314 2.2743 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1522 0.8788 -1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8455 -0.2107 -1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8074 -2.0482 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2873 4.1118 1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9305 4.0548 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5373 3.2842 2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0529 3.5491 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7011 2.4919 0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3909 -1.6751 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8436 -1.3599 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5925 -0.5014 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2571 -1.6749 -0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1879 0.5761 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 -4.5950 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3696 -4.5269 -1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 13 1 0 0 0 0 2 25 1 0 0 0 0 3 17 1 0 0 0 0 3 47 1 0 0 0 0 4 25 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 26 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 23 48 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 28 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > DB13651 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LAHDERDHXJFFJU-ZWNKPRIXSA-N/SDF?record_type=3d > CC[C@@H]1[C@@H](O)N2[C@H]3C[C@]45[C@H](OC(=O)CCl)[C@H]3[C@H]1C[C@H]2[C@@H]4N(C)C1=CC=CC=C51 > InChI=1S/C22H27ClN2O3/c1-3-11-12-8-15-19-22(13-6-4-5-7-14(13)24(19)2)9-16(25(15)21(11)27)18(12)20(22)28-17(26)10-23/h4-7,11-12,15-16,18-21,27H,3,8-10H2,1-2H3/t11-,12-,15-,16-,18-,19-,20+,21+,22+/m0/s1 > LAHDERDHXJFFJU-ZWNKPRIXSA-N > C22H27ClN2O3 > 402.92 > 402.1710204 > 4 > 55 > 42.62437077516035 > 1 > 1 > 0 > 1 > (1R,9R,10S,12R,13S,14R,16S,17S,18R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{12,17}]nonadeca-2,4,6-trien-18-yl 2-chloroacetate > 2.96 > 2.8292770073333324 > -2.96 > 0 > 6 > 1 > 13.325569705835498 > 7.271037613026218 > 53.01 > 106.47049999999999 > 4 > 1 > 4.38e-01 g/l > (1R,9R,10S,12R,13S,14R,16S,17S,18R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{12,17}]nonadeca-2,4,6-trien-18-yl chloroacetate > 0 $$$$