9912771 -OEChem-10051722433D 65 68 0 1 0 0 0 0 0999 V2000 -0.6606 3.9892 0.8702 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6009 4.6061 -0.1806 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1034 -1.5361 0.1141 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7227 -6.0221 0.0845 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8627 1.2188 -0.6742 N 0 0 3 0 0 0 0 0 0 0 0 0 5.0647 -1.4007 0.4577 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.4725 2.0545 -0.1802 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1824 -0.1891 -0.0283 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9823 1.6136 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1563 0.6455 1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1728 0.1242 -1.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3229 -0.8302 0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8580 -1.2502 -0.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5535 1.6353 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9421 -2.8121 0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4950 1.2370 -1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2372 2.4695 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1848 1.6525 -1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9270 2.8849 0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9008 2.4764 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4656 2.9084 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8771 2.2224 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7006 1.1094 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4023 3.5056 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0826 1.2838 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7843 3.6800 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6244 2.5690 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8873 -1.3960 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0472 -2.6222 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5384 -3.7585 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8048 -2.5844 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7508 -4.9098 0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0175 -3.7357 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4904 -4.8984 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5555 -5.9406 -0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8934 2.6464 0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9093 1.6163 -0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3105 0.7374 2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0462 0.9515 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2429 0.1500 -1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6779 0.2489 -2.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6300 -1.3536 1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.9635 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8051 -1.4790 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4471 -1.9952 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7470 -3.4205 0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9822 -3.2200 0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9615 -2.9280 1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6588 0.6063 -2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9901 2.8084 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4218 1.3381 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7252 3.5201 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 1.1284 -0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8051 0.4836 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1719 -0.2415 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2206 4.6753 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7004 2.7063 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5145 -3.7838 1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4147 -1.7166 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1553 5.4050 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 -5.8123 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0527 -3.6606 -1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 -5.2163 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 -6.9218 -0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4638 -5.7419 -1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 24 1 0 0 0 0 2 60 1 0 0 0 0 3 28 2 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 53 1 0 0 0 0 8 23 1 0 0 0 0 8 28 1 0 0 0 0 8 55 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 17 19 2 0 0 0 0 17 50 1 0 0 0 0 18 20 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 33 2 0 0 0 0 31 59 1 0 0 0 0 32 34 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 M END > DB12289 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IJNIQYINMSGIPS-UHFFFAOYSA-N/SDF?record_type=3d > COC1=CC=C(C=C1)C(=O)NC1=C(NC(=O)C2=CC=C(C=C2)N2CCCN(C)CC2)C(O)=CC=C1 > InChI=1S/C27H30N4O4/c1-30-15-4-16-31(18-17-30)21-11-7-19(8-12-21)27(34)29-25-23(5-3-6-24(25)32)28-26(33)20-9-13-22(35-2)14-10-20/h3,5-14,32H,4,15-18H2,1-2H3,(H,28,33)(H,29,34) > IJNIQYINMSGIPS-UHFFFAOYSA-N > C27H30N4O4 > 474.561 > 474.226705462 > 6 > 65 > 52.35726710421517 > 1 > 3 > 0 > 0 > N-[2-hydroxy-6-(4-methoxybenzamido)phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide > 4.03 > 2.9573915869600746 > -4.21 > 1 > 4 > 1 > 13.910782238350485 > 8.32298154961804 > 8.95300491819883 > 94.14 > 140.91319999999996 > 6 > 1 > 2.91e-02 g/l > darexaban > 0 $$$$