2247 -OEChem-10051719193D 65 69 0 0 0 0 0 0 0999 V2000 0.1632 4.6534 -0.4452 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2678 1.5113 -0.2725 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5525 -2.3912 0.3812 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0196 -1.7262 0.8237 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7509 -0.1400 0.7080 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8975 -1.8783 -0.6694 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3348 -2.9456 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5615 -2.7285 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3852 -3.3908 1.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6772 -1.8486 -0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8468 -2.4869 1.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7561 -1.5711 0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5697 -1.5717 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1899 -1.3033 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8252 -0.7476 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9083 0.0522 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2369 0.7433 1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9773 -1.0459 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8713 1.0615 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3269 1.7901 1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7916 0.6015 -0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9928 -1.3533 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0646 -1.1603 -1.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9466 0.9316 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0435 -0.1586 -1.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9535 1.3635 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1545 -0.5914 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 3.0001 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9671 1.5315 1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 0.7669 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0151 3.9704 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 2.5018 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6472 3.7213 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4407 0.8389 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0784 -3.7389 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2030 -2.2850 -1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2417 -3.7058 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0534 -4.4174 1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9085 -3.4135 2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1679 -1.8384 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3773 -0.8186 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5134 -2.9248 2.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5611 -1.4944 2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 -1.9766 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4999 -0.5423 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5801 -1.2013 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8329 -2.5989 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0177 -1.1556 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0884 1.2132 2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7365 0.1584 2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8152 1.9027 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8760 1.0765 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0163 -2.4102 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1490 -2.0036 -2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7235 1.6922 -0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8917 -0.2324 -2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9318 2.4214 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0368 -1.1175 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9175 3.2186 0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5333 0.6031 1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4221 4.9213 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9426 2.3096 0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7566 0.0600 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2450 1.5810 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3140 0.4538 1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 30 1 0 0 0 0 2 34 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 46 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 14 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 15 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 19 51 1 0 0 0 0 20 28 2 0 0 0 0 20 29 1 0 0 0 0 21 26 1 0 0 0 0 21 52 1 0 0 0 0 22 27 2 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 30 2 0 0 0 0 26 57 1 0 0 0 0 27 30 1 0 0 0 0 27 58 1 0 0 0 0 28 31 1 0 0 0 0 28 59 1 0 0 0 0 29 32 2 0 0 0 0 29 60 1 0 0 0 0 31 33 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 M END > DB00637 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GXDALQBWZGODGZ-UHFFFAOYSA-N/SDF?record_type=3d > COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1 > InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31) > GXDALQBWZGODGZ-UHFFFAOYSA-N > C28H31FN4O > 458.5703 > 458.248189839 > 4 > 65 > 1.1304998630528744 > 52.07564222481452 > 1 > 1 > 0 > 0 > 1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-1,3-benzodiazol-2-amine > 5.92 > 5.389652434333334 > -5.58 > 1 > 1 > 5 > 1 > 8.73386145170173 > 42.32 > 135.64320000000004 > 8 > 0 > 1.20e-03 g/l > tetrahydrofolic acid > 0 $$$$