4261 -OEChem-10051722353D 48 50 0 0 0 0 0 0 0999 V2000 4.1752 -0.5800 0.2858 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3142 -1.5495 -1.5099 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8486 -1.1359 2.0763 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6731 -2.2294 0.0378 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9270 0.1645 0.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2803 2.4606 1.6826 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4161 2.9031 -1.2673 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2576 -2.5839 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6183 -3.1531 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2626 -1.5325 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 -1.8614 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3287 -2.7864 -1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6674 -1.3338 0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5934 -2.2587 -1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5805 -0.9806 -0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1374 0.8994 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3015 2.0168 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1425 0.4700 -0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1973 -1.3006 0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8126 0.4279 1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5027 2.7239 0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8525 1.1200 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3437 1.1772 -0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5238 2.3042 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1535 0.6499 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5286 2.2344 -0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0953 1.3112 -0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6798 2.4227 -1.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7084 -3.4236 1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 -4.0708 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0457 -1.7095 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 -3.3481 -1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1646 -0.8101 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0368 -2.4202 -2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0408 -2.2555 -0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2186 0.5608 0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0897 -0.3874 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0655 1.1513 1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2777 -0.0326 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6567 3.6041 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1399 0.8516 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4591 2.8548 -0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4487 -0.2260 0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4080 1.9636 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4409 3.2794 2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5225 2.6412 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1221 0.9670 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3758 2.9736 -1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 15 2 0 0 0 0 3 19 2 0 0 0 0 4 9 1 0 0 0 0 4 19 1 0 0 0 0 4 35 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 36 1 0 0 0 0 6 17 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 26 1 0 0 0 0 7 28 2 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 14 2 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 23 1 0 0 0 0 18 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 24 1 0 0 0 0 21 40 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > DB11841 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/INVTYAOGFAGBOE-UHFFFAOYSA-N/SDF?record_type=3d > NC1=CC=CC=C1NC(=O)C1=CC=C(CNC(=O)OCC2=CN=CC=C2)C=C1 > InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26) > INVTYAOGFAGBOE-UHFFFAOYSA-N > C21H20N4O3 > 376.416 > 376.15354052 > 4 > 48 > 39.39024445101273 > 1 > 3 > 0 > 1 > (pyridin-3-yl)methyl N-({4-[(2-aminophenyl)carbamoyl]phenyl}methyl)carbamate > 2.07 > 2.306911533 > -4.82 > 1 > 3 > 0 > 14.252611797900549 > 13.536236037523246 > 4.737803867770191 > 106.34 > 108.28839999999998 > 7 > 1 > 5.74e-03 g/l > entinostat > 0 $$$$