216210 -OEChem-12141812323D 60 63 0 0 0 0 0 0 0999 V2000 -4.2923 -1.1120 -2.2319 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8623 4.1590 1.0553 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2957 3.1681 2.3666 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3677 1.4002 -1.2822 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8728 -0.1644 0.2169 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6257 -0.4179 0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1559 -0.1803 -0.4996 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7974 -2.4683 -0.4764 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0993 0.0297 2.0173 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3364 -1.5543 0.3156 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0455 1.0401 -1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8329 0.6591 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2894 0.0597 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2318 0.7279 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5335 -0.0168 -1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5660 -0.4938 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9390 1.5074 -2.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2278 0.9659 -2.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0664 2.3846 -2.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8839 -0.5562 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4025 0.7341 0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4793 -0.3117 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3064 1.9093 0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6117 -1.4209 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9937 0.4461 0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3047 -1.2016 -0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3080 -1.2393 1.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3334 0.3139 1.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6445 -1.3337 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1589 -0.5760 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0798 3.1128 1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2557 -2.1944 1.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7268 -3.3762 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4751 -3.2863 1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5559 -0.7137 0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 0.4853 1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6009 1.7583 0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 -1.2594 0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7227 2.2738 -3.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9933 1.3290 -2.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5705 2.5105 -3.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0899 2.0467 -2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0660 3.3279 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4424 0.4508 1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3750 1.0921 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 -0.7331 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1267 2.2167 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3586 1.6190 0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3909 1.1527 1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 -1.7981 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1993 -0.3992 2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6825 0.9266 2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2596 -2.0358 -1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8274 -2.0859 2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8603 -4.2082 -0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2098 -4.0423 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7187 4.9446 1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0770 -0.0793 2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5733 0.6947 2.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2758 -1.5082 0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 31 1 0 0 0 0 2 57 1 0 0 0 0 3 31 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 24 1 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 7 46 1 0 0 0 0 8 24 1 0 0 0 0 8 33 2 0 0 0 0 9 35 1 0 0 0 0 9 58 1 0 0 0 0 9 59 1 0 0 0 0 10 35 2 0 0 0 0 10 60 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 31 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 25 49 1 0 0 0 0 26 29 2 0 0 0 0 26 50 1 0 0 0 0 27 32 1 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 35 1 0 0 0 0 32 34 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > DB14726 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YBSJFWOBGCMAKL-UHFFFAOYSA-N/SDF?record_type=3d > CN1C(CNC2=CC=C(C=C2)C(N)=N)=NC2=C1C=CC(=C2)C(=O)N(CCC(O)=O)C1=NC=CC=C1 > InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34) > YBSJFWOBGCMAKL-UHFFFAOYSA-N > C25H25N7O3 > 471.521 > 471.201887693 > 8 > 60 > 50.957700203794005 > 1 > 4 > 0 > 0 > 3-[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazol-5-yl)-N-(pyridin-2-yl)formamido]propanoic acid > 2.37 > 0.076821859020851 > -3.68 > 1 > 4 > 0 > 18.15826874847008 > 3.1829166666607263 > 12.521156598616729 > 150.22000000000003 > 143.26109999999997 > 9 > 1 > 9.75e-02 g/l > dabigatran > 0 $$$$