10993014 -OEChem-10051722053D 51 52 0 1 0 0 0 0 0999 V2000 -3.6661 -3.3268 -1.0319 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1617 1.2280 1.6303 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5672 2.2173 1.1284 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1470 -1.1048 0.2939 N 0 0 2 0 0 0 0 0 0 0 0 0 3.8230 1.6644 -0.6078 N 0 0 1 0 0 0 0 0 0 0 0 0 0.5720 -0.1756 -0.0625 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7379 -1.0227 -0.4226 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9893 0.0698 0.1222 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7725 -1.2102 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3927 1.3155 -0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0744 -0.5262 -0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6242 0.7401 -1.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6489 -2.4048 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0064 3.0366 -1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0284 -2.2747 1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3908 0.4353 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7966 0.0585 0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8116 0.9678 0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0398 -1.2085 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 0.5955 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3533 -1.5808 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3959 -0.6788 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3166 3.2464 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7160 -0.0613 -0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1366 0.2969 1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2567 -2.0361 0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7319 -1.4564 -1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0677 1.2135 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8061 2.1532 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3580 -1.2693 -1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9920 -0.2378 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5445 1.2351 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0884 0.4642 -2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9790 -2.8033 1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6740 -3.1361 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3028 -0.7338 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6928 3.1493 -2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0571 3.3373 -1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4369 3.7451 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8116 -2.1072 0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0643 -1.4691 2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2842 -3.2057 1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 -1.9363 -0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9179 1.3151 0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9029 -1.9931 -0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2014 3.4116 -0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4572 2.9947 -0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0937 4.1694 0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3576 0.5586 -1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0123 0.5835 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6190 -0.5772 -1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 16 2 0 0 0 0 3 18 1 0 0 0 0 3 23 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 36 1 0 0 0 0 7 22 1 0 0 0 0 7 24 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 23 46 1 0 0 0 0 23 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 M END > DB09207 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DALSFUWTAOKVTF-GFCCVEGCSA-N/SDF?record_type=3d > [H]N(C)C1=C(Br)C=C(C(=O)N([H])[C@@H]2CN(C)CCN(CC)C2)C(OC)=C1 > InChI=1S/C17H27BrN4O2/c1-5-22-7-6-21(3)10-12(11-22)20-17(23)13-8-14(18)15(19-2)9-16(13)24-4/h8-9,12,19H,5-7,10-11H2,1-4H3,(H,20,23)/t12-/m1/s1 > DALSFUWTAOKVTF-GFCCVEGCSA-N > C17H27BrN4O2 > 399.333 > 398.131739 > 5 > 51 > 39.04006049574988 > 1 > 2 > 0 > 1 > 5-bromo-N-[(6R)-1-ethyl-4-methyl-1,4-diazepan-6-yl]-2-methoxy-4-(methylamino)benzamide > 2.22 > 1.4137607889999992 > -3.55 > 0 > 2 > 1 > 19.780861120068572 > 14.643108408598899 > 8.316146645468184 > 56.84 > 102.80089999999998 > 5 > 1 > 1.14e-01 g/l > 5-bromo-N-[(6R)-1-ethyl-4-methyl-1,4-diazepan-6-yl]-2-methoxy-4-(methylamino)benzamide > 0 $$$$