12148754 -OEChem-02092015383D 48 50 0 0 0 0 0 0 0999 V2000 -4.8507 1.5381 2.3447 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8609 4.9342 -0.1800 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8061 -2.2343 -2.1340 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.6549 -2.4797 -0.1353 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6355 -4.7903 1.5543 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8318 -4.0404 -0.2352 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4961 3.2748 -0.0739 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2351 2.7973 -0.0131 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9494 -0.5476 -0.0923 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7737 1.2941 -0.0738 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5409 1.1993 -0.0291 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5085 -3.4154 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6474 -2.6699 -1.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0416 -2.4817 1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4485 -1.3711 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8713 -1.2012 1.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1617 0.8359 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7895 -4.0963 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0928 1.7553 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4739 1.3481 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3275 3.1301 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7086 2.7229 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6354 3.6140 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4162 2.0491 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8683 1.6255 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8898 0.5473 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8143 0.4418 1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8687 -0.3365 -1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7550 -0.5873 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8092 -1.3655 -1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7525 -1.4909 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7685 -4.2144 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0975 -3.3108 -2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6393 -2.4195 -1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 -2.2020 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0386 -2.9791 2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3574 -0.8277 -2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 -1.5841 -1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4031 -0.5362 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 -1.4230 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3259 0.6717 -0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5580 3.8877 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7267 3.1001 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6647 0.2831 -0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 -5.2433 1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3591 0.1992 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1441 -0.2474 -1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4966 -0.6996 1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 23 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 5 18 1 0 0 0 0 5 45 1 0 0 0 0 6 18 2 0 0 0 0 7 24 2 0 0 0 0 8 25 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 19 1 0 0 0 0 10 24 1 0 0 0 0 10 44 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 47 1 0 0 0 0 29 31 1 0 0 0 0 29 48 1 0 0 0 0 30 31 2 0 0 0 0 M END > DB07396 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KAJJGOCSAXKXBD-UHFFFAOYSA-N/SDF?record_type=3d > OC(=O)C1CCN(CC1)C1=C(NC(=O)NC(=O)C2=CC(F)=C(F)C=C2Cl)C=C(F)C=C1 > InChI=1S/C20H17ClF3N3O4/c21-13-9-15(24)14(23)8-12(13)18(28)26-20(31)25-16-7-11(22)1-2-17(16)27-5-3-10(4-6-27)19(29)30/h1-2,7-10H,3-6H2,(H,29,30)(H2,25,26,28,31) > KAJJGOCSAXKXBD-UHFFFAOYSA-N > C20H17ClF3N3O4 > 455.815 > 455.085968369 > 5 > 48 > -0.9977070285803098 > 41.06182340252157 > 1 > 3 > 0 > 1 > 1-[2-({[(2-chloro-4,5-difluorophenyl)formamido]carbonyl}amino)-4-fluorophenyl]piperidine-4-carboxylic acid > 3.31 > 3.3763432781353333 > -4.86 > 0 > -1 > 3 > -1 > 9.85718541588652 > 3.254724591379989 > 4.411016700028268 > 98.73999999999998 > 108.09859999999998 > 4 > 1 > 6.35e-03 g/l > mozenavir > 0 $$$$