76959818 -OEChem-10061700253D 60 65 0 1 0 0 0 0 0999 V2000 0.5343 2.9881 1.0799 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4529 -1.7681 -1.2451 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3764 -0.9240 -0.0321 N 0 3 2 0 0 0 0 0 0 0 0 0 1.8434 -1.1253 -1.0756 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.0483 0.1460 1.0409 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2629 1.5465 0.3816 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0182 0.7779 0.1419 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6594 -0.5510 -1.3678 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1742 1.3957 -0.8606 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7991 -0.0899 -1.1394 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4254 0.1062 1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1773 2.0597 0.0587 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4453 0.6333 -1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9419 -0.9151 -0.2170 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4086 0.5323 -0.5226 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9913 -2.3369 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5114 0.7259 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9315 -0.4406 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2616 1.1149 0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3078 -2.5005 1.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4158 1.5596 0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -2.0741 -2.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2764 -0.7800 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7359 2.5142 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9001 -3.8767 2.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7688 1.2212 0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1948 0.0605 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7084 0.0079 1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7344 2.2164 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 -1.4190 -2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4689 2.3791 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0761 0.5207 -2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6259 0.6943 2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8468 -0.8844 1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2623 2.5780 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1634 0.2560 -2.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7973 1.3098 -2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3800 -1.2560 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0531 0.5123 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5330 -3.0542 -0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0764 -2.4796 0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1417 0.4750 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7342 1.1242 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 3.7606 0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7934 -1.7978 2.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3782 -2.3937 2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4235 -1.7294 -1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0954 2.4451 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1355 -2.5573 -2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7470 -2.8731 -1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4945 -1.5815 -3.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6298 -1.6709 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9172 3.2393 0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4666 2.8464 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2225 2.5495 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4206 -4.6652 1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1779 -4.0316 2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 -3.9869 3.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5005 1.8573 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2528 -0.1877 0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 44 1 0 0 0 0 2 14 1 0 0 0 0 2 47 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 28 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 25 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 26 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 27 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 2 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 M CHG 1 3 1 M END > DB13555 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UAUHEPXILIZYCU-ALHOSYKFSA-N/SDF?record_type=3d > CCC[N@@+]12[C@H]3C[C@]45[C@H](O)[C@H]3[C@@H](C[C@H]1[C@@H]4N(C)C1=C5C=CC=C1)[C@H](CC)[C@H]2O > InChI=1S/C23H33N2O2/c1-4-10-25-17-11-14(13(5-2)22(25)27)19-18(25)12-23(21(19)26)15-8-6-7-9-16(15)24(3)20(17)23/h6-9,13-14,17-22,26-27H,4-5,10-12H2,1-3H3/q+1/t13-,14-,17-,18-,19-,20-,21+,22+,23+,25-/m0/s1 > UAUHEPXILIZYCU-ALHOSYKFSA-N > C23H33N2O2 > 369.528 > 369.253654731 > 3 > 60 > 42.73946247740026 > 1 > 2 > 1 > 0 > (1R,9R,10S,12R,13S,14R,15R,16S,17S,18R)-13-ethyl-14,18-dihydroxy-8-methyl-15-propyl-8,15-diazahexacyclo[14.2.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{12,17}]nonadeca-2(7),3,5-trien-15-ium > 2.24 > -1.4321984798050795 > -4.13 > 0 > 6 > 1 > 14.12465919712109 > 12.014542248887361 > -0.5379501856920098 > 43.7 > 117.752 > 3 > 1 > 2.99e-02 g/l > (1R,9R,10S,12R,13S,14R,15R,16S,17S,18R)-13-ethyl-14,18-dihydroxy-8-methyl-15-propyl-8,15-diazahexacyclo[14.2.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{12,17}]nonadeca-2(7),3,5-trien-15-ium > 0 $$$$