34040 -OEChem-01011917503D 57 61 0 1 0 0 0 0 0999 V2000 -4.4666 -3.3234 -1.9295 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2001 0.3760 -1.7363 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8608 1.1987 0.2475 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5286 2.1180 1.5411 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5813 3.0392 -0.5872 N 0 0 1 0 0 0 0 0 0 0 0 0 5.5599 -1.3782 0.3669 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9783 -1.1313 0.5318 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3633 0.5354 -0.3191 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2686 1.8253 -0.0769 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0226 0.7368 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 2.0477 -0.1529 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7201 1.6601 -0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0752 -0.7133 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2828 3.2292 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4764 -0.6963 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3178 0.3654 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9977 2.2751 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2507 -1.7758 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3809 4.2575 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4836 -1.9102 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6110 -0.0813 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6715 -2.9652 0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2683 -3.0069 0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4308 -0.7757 -2.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7240 -2.1916 0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1059 1.2399 0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9094 0.0582 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3649 -0.8898 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1919 -0.0819 0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1432 -1.9841 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4320 -2.0575 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3964 1.9330 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1104 0.7911 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 -0.0953 0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 1.9610 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3706 2.4736 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6812 1.6892 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 4.1315 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4265 3.3902 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4489 3.2139 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8502 2.3298 1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8120 5.1400 -0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2656 4.2388 -1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6981 4.4102 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4028 -2.0149 0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5577 0.4074 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2652 -3.8202 1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7746 -3.9182 1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9815 -1.7081 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2499 -0.7353 -3.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5657 -0.8106 -1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7084 -2.4673 1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6800 -3.0815 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6306 -1.6230 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3525 -0.8164 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6613 0.6416 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0909 -2.8856 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 8 1 0 0 0 0 2 24 1 0 0 0 0 3 17 1 0 0 0 0 3 26 1 0 0 0 0 4 26 2 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 6 25 1 0 0 0 0 7 29 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 21 2 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 23 2 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 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 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 31 57 1 0 0 0 0 M END > DB00699 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YSEXMKHXIOCEJA-FVFQAYNVSA-N/SDF?record_type=3d > [H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CN=CC(Br)=C1)CN2C)OC > InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21-,24+/m1/s1 > YSEXMKHXIOCEJA-FVFQAYNVSA-N > C24H26BrN3O3 > 484.386 > 483.11575436 > 4 > 57 > 48.083143201791515 > 1 > 0 > 0 > 0 > [(2S,4R,7R)-2-methoxy-6,11-dimethyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraen-4-yl]methyl 5-bromopyridine-3-carboxylate > 3.99 > 3.695324943666666 > -4.58 > 0 > 5 > 1 > 8.116983486043328 > 56.59 > 123.29739999999998 > 5 > 1 > 1.27e-02 g/l > [(2S,4R,7R)-2-methoxy-6,11-dimethyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraen-4-yl]methyl 5-bromopyridine-3-carboxylate > 0 $$$$