18412517 -OEChem-06242114043D 63 66 0 0 0 0 0 0 0999 V2000 -4.7282 -2.1383 1.1241 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9215 3.4750 1.5194 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2321 4.3516 -0.1646 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4034 -1.1702 1.9768 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8772 -1.3989 -0.1706 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4896 -0.2262 -0.2874 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9475 -0.0794 0.1818 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1631 -1.7496 -1.1527 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1531 -0.6476 -1.5126 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8269 1.6651 -1.5904 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 -1.1664 1.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8761 -1.3110 0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3200 -1.3088 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3208 -1.3668 0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6367 -1.2165 1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6428 -1.3386 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9762 -1.0448 2.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3114 -1.0721 2.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1346 -1.0464 3.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0549 -1.2403 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8805 1.0761 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5558 2.0647 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5962 -0.5235 -1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2655 0.0535 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7966 1.3202 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0686 -1.0783 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9946 0.4806 -2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9152 3.4360 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1308 1.4549 -0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4029 -0.9435 -0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9341 0.3232 -0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0426 0.2087 -2.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1787 -1.9773 -2.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6513 -1.0413 -2.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3253 0.4639 -1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2072 4.7120 1.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8533 -1.8754 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4262 -2.0059 -0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8819 -1.4557 -1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7443 -0.9347 3.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0970 -0.9753 3.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3926 -2.0505 3.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0381 -0.4552 3.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5233 -0.5350 3.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7698 1.4569 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8407 1.0129 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3910 0.7615 0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5546 1.6892 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6134 2.1969 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1818 2.2106 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7006 -2.0837 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5800 1.4782 -2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5127 2.4558 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9832 -1.8548 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3896 0.9707 -3.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6197 -2.9669 -1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4709 -1.2748 -3.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4474 4.6099 2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8877 5.5230 1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 4.9312 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1218 -0.5288 -1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8506 -1.6015 -1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8120 1.5579 -1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 28 1 0 0 0 0 2 36 1 0 0 0 0 3 28 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 23 1 0 0 0 0 7 14 1 0 0 0 0 7 24 1 0 0 0 0 7 47 1 0 0 0 0 8 23 1 0 0 0 0 8 33 2 0 0 0 0 9 35 1 0 0 0 0 9 61 1 0 0 0 0 9 62 1 0 0 0 0 10 35 2 0 0 0 0 10 63 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 37 1 0 0 0 0 14 38 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 39 1 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 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 21 22 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 28 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 27 2 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 29 1 0 0 0 0 25 50 1 0 0 0 0 26 30 2 0 0 0 0 26 51 1 0 0 0 0 27 32 1 0 0 0 0 27 52 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 35 1 0 0 0 0 32 34 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 M END > DBMET03388 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YNXUXWCCKIZGCU-UHFFFAOYSA-N/SDF?record_type=3d > COC(=O)CCN(C(=O)C1=CC2=C(C=C1)N(C)C(CNC1=CC=C(C=C1)C(N)=N)=N2)C1=NC=CC=C1 > InChI=1S/C26H27N7O3/c1-32-21-11-8-18(26(35)33(14-12-24(34)36-2)22-5-3-4-13-29-22)15-20(21)31-23(32)16-30-19-9-6-17(7-10-19)25(27)28/h3-11,13,15,30H,12,14,16H2,1-2H3,(H3,27,28) > YNXUXWCCKIZGCU-UHFFFAOYSA-N > C26H27N7O3 > 485.548 > 485.217537757 > 7 > 63 > 1.0004273700128172 > 53.96235204469623 > 1 > 3 > 0 > 0 > methyl 3-[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazol-5-yl)-N-(pyridin-2-yl)formamido]propanoate > 2.69 > 1.8676923136666663 > -3.89 > 1 > 1 > 4 > 1 > 18.15826874847008 > 12.521156597962115 > 139.22000000000003 > 148.03019999999998 > 10 > 1 > 6.26e-02 g/l > 2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-N-(pyridin-2-yl)-1,3-benzodiazole-5-carboxamide > 0 $$$$