60939 -OEChem-10051720453D 60 63 0 0 0 0 0 0 0999 V2000 11.2377 -1.5345 -1.1432 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3941 -2.9111 1.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2437 1.6942 1.1847 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9130 0.1223 0.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7031 -0.3340 -0.5324 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.3793 0.6485 -1.0127 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7263 -0.5981 1.2242 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3775 0.0357 0.8540 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4402 0.8347 0.6786 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4868 -0.7902 -1.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0931 1.0302 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2711 -0.4047 -0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9885 -0.7154 -1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5948 1.1062 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4742 -0.4641 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9686 -0.5299 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1378 -0.5581 1.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8111 0.7179 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9842 -1.7586 1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9067 0.5207 1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4661 -1.3939 0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5429 0.1920 0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8057 0.8794 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9481 0.9865 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1225 2.2177 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5138 2.2872 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2251 0.3780 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3536 1.1760 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3375 -1.0116 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5945 0.5848 -0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5784 -1.6028 -0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7068 -0.8047 -0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2377 -1.8330 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2543 -0.1918 -2.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5662 1.3543 0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8419 1.7443 -0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0461 -1.3238 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9401 0.4307 -1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2437 -1.4301 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5336 -1.0211 -2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8256 0.5092 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8487 2.1483 0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6684 0.4163 1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7763 -1.3434 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6710 0.3354 -0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7447 -1.4202 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4063 -1.4403 2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3536 0.3340 2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0985 0.0745 0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1063 1.7461 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3931 0.4185 -1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0798 -1.7880 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7539 -1.7473 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6578 -0.9038 0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4410 3.0447 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1105 3.1840 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2987 2.2610 -0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4822 -1.6674 -0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4655 1.2188 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6516 -2.6868 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 19 2 0 0 0 0 3 20 2 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 2 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 21 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 29 31 2 0 0 0 0 29 58 1 0 0 0 0 30 32 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 M END > DB04957 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MREBEPTUUMTTIA-UHFFFAOYSA-N/SDF?record_type=3d > CN1CCN(CCCCN2C(=O)CN(N=CC3=CC=C(O3)C3=CC=C(Cl)C=C3)C2=O)CC1 > InChI=1S/C23H28ClN5O3/c1-26-12-14-27(15-13-26)10-2-3-11-28-22(30)17-29(23(28)31)25-16-20-8-9-21(32-20)18-4-6-19(24)7-5-18/h4-9,16H,2-3,10-15,17H2,1H3 > MREBEPTUUMTTIA-UHFFFAOYSA-N > C23H28ClN5O3 > 457.96 > 457.1880675 > 5 > 60 > 50.14557767867737 > 1 > 0 > 0 > 1 > 1-({[5-(4-chlorophenyl)furan-2-yl]methylidene}amino)-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione > 2.91 > 2.587308548666666 > -3.73 > 1 > 4 > 1 > 11.951168471892236 > 8.696243225308027 > 72.6 > 124.83049999999999 > 8 > 1 > 8.61e-02 g/l > 1-({[5-(4-chlorophenyl)furan-2-yl]methylidene}amino)-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione > 0 $$$$