9600423 -OEChem-10051720283D 70 74 0 0 0 0 0 0 0999 V2000 3.8153 1.8332 -0.1426 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0793 5.2615 0.5244 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2061 3.7944 -1.0292 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7304 0.9466 0.4383 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4162 -2.1974 0.3446 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4314 -2.5169 -0.1900 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0676 -0.0193 0.0713 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3142 -0.7805 -0.3451 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.3387 0.6439 1.4935 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5876 0.3072 -0.8056 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7496 -0.5469 -1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8514 0.3056 -2.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 -1.1083 -2.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -1.0332 -0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6749 -0.2362 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 -0.1071 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1863 -2.4032 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5573 -1.3164 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1325 -0.6201 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 -2.8956 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 -1.9792 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4362 -1.0626 1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9603 -1.0022 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2379 -2.1083 1.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0283 -3.4752 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3721 -0.7738 0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2267 -3.5092 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1372 -3.3580 1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9485 3.0904 0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9705 4.0577 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6567 -0.5055 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1740 -0.2017 1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4985 -0.5322 -1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5330 0.0756 1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8575 -0.2551 -1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2051 6.2900 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3749 0.0488 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4470 7.5520 0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7919 0.3373 0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 1.0840 -2.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9607 0.5230 -3.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7928 -1.8210 -3.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4273 -1.2320 -2.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 0.9580 -0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9822 -3.1210 -0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7870 -3.9636 -0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5197 -0.0905 1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9397 -1.9500 2.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0004 -3.6429 1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0601 -3.4693 0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4872 -4.2684 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6824 -1.5065 1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4090 0.2095 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1093 -4.4638 -0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7520 -4.1876 1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7193 2.9811 1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9643 3.4725 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9682 -1.0122 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5587 -0.1711 1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1084 -0.7678 -2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8835 0.3050 2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4850 -0.2846 -2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 6.4795 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1643 5.9692 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 7.3734 1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 7.8753 0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7935 8.3610 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3304 0.8408 1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8020 0.6883 2.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5397 0.5339 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 36 1 0 0 0 0 3 30 2 0 0 0 0 4 15 2 0 0 0 0 5 21 1 0 0 0 0 5 23 1 0 0 0 0 5 25 1 0 0 0 0 6 18 1 0 0 0 0 6 27 2 0 0 0 0 7 19 1 0 0 0 0 7 23 2 0 0 0 0 8 26 1 0 0 0 0 8 31 1 0 0 0 0 8 58 1 0 0 0 0 9 39 1 0 0 0 0 9 68 1 0 0 0 0 9 69 1 0 0 0 0 10 39 2 0 0 0 0 10 70 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 44 1 0 0 0 0 17 20 2 0 0 0 0 17 45 1 0 0 0 0 18 22 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 24 28 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 59 1 0 0 0 0 33 35 2 0 0 0 0 33 60 1 0 0 0 0 34 37 2 0 0 0 0 34 61 1 0 0 0 0 35 37 1 0 0 0 0 35 62 1 0 0 0 0 36 38 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 39 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > DB04107 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RNOYCNIZOAIUSV-LSWMGQQCSA-N/SDF?record_type=3d > CCOC(=O)CO\N=C(\C1=CC=CC=N1)C1(CC1)C1=CC=C2N(C)C(CNC3=CC=C(C=C3)C(N)=N)=NC2=C1 > InChI=1S/C29H31N7O3/c1-3-38-26(37)18-39-35-27(22-6-4-5-15-32-22)29(13-14-29)20-9-12-24-23(16-20)34-25(36(24)2)17-33-21-10-7-19(8-11-21)28(30)31/h4-12,15-16,33H,3,13-14,17-18H2,1-2H3,(H3,30,31)/b35-27- > RNOYCNIZOAIUSV-LSWMGQQCSA-N > C29H31N7O3 > 525.6015 > 525.248837893 > 8 > 70 > 1.0041182418453591 > 58.67147880512758 > 0 > 3 > 0 > 0 > ethyl 2-{[(E)-{[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazol-5-yl)cyclopropyl](pyridin-2-yl)methylidene}amino]oxy}acetate > 4.19 > 3.2376319780000005 > -4.26 > 1 > 1 > 5 > 1 > 18.15826888577202 > 12.521156602822497 > 140.5 > 159.4465 > 12 > 0 > 2.89e-02 g/l > biotin > 0 $$$$