16048422 -OEChem-05201911363D 64 66 0 1 0 0 0 0 0999 V2000 2.8288 -4.8204 -2.6100 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 0.5510 2.2727 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 1.7427 -1.9373 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5803 3.7930 -1.6342 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3921 3.8784 -2.2315 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5601 0.6123 0.7830 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1405 1.3521 0.2846 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4904 -0.1656 1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 -1.5711 1.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8312 -0.2536 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7164 0.5669 2.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5181 1.7729 0.2016 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2721 0.9080 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6182 -2.4417 0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6487 3.2656 0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9918 3.8824 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6039 -3.2950 0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3659 -2.3921 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 1.3735 -0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3372 -4.0987 -0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0992 -3.1956 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2503 3.8431 -1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0848 -4.0490 -1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1081 0.9337 -0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1485 1.4175 -1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3783 0.0376 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7291 0.1088 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4588 1.0050 -1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6890 -0.3750 0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0885 -0.3191 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8951 0.4001 1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5929 -1.4503 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2058 -0.0120 1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9036 -1.8624 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7100 -1.1431 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9956 -1.5112 2.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6151 -2.1130 2.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8703 0.9582 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7124 -0.6601 -0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5486 -0.8797 1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 0.7409 0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8304 0.5786 3.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0144 1.6092 2.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5145 0.0838 3.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8720 1.5581 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4954 3.4265 1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8492 3.8200 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2160 1.1167 1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8051 3.3661 0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0184 4.9339 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5830 -3.3462 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5818 -1.7441 0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1040 -4.7636 -1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 -3.1589 -1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9587 2.1199 -2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5948 -0.3877 1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2583 1.3925 -1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8819 -1.0795 1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7545 3.7799 -2.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5179 1.2843 1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9778 -2.0225 -1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8339 0.5479 1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2964 -2.7431 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7306 -1.4639 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 13 2 0 0 0 0 3 19 2 0 0 0 0 4 22 1 0 0 0 0 4 59 1 0 0 0 0 5 22 2 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 38 1 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 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 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 45 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 22 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 20 1 0 0 0 0 17 51 1 0 0 0 0 18 21 2 0 0 0 0 18 52 1 0 0 0 0 19 24 1 0 0 0 0 20 23 2 0 0 0 0 20 53 1 0 0 0 0 21 23 1 0 0 0 0 21 54 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 28 1 0 0 0 0 25 55 1 0 0 0 0 26 29 2 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 27 30 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 60 1 0 0 0 0 32 34 2 0 0 0 0 32 61 1 0 0 0 0 33 35 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 M END > DB15460 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JWQMTWCFNZSLNR-DEOSSOPVSA-N/SDF?record_type=3d > CC(C)(CC1=CC=C(F)C=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)C1=CC=C(C=C1)C1=CC=CC=C1 > InChI=1S/C28H29FN2O4/c1-28(2,18-19-8-14-23(29)15-9-19)31-27(35)24(16-17-25(32)33)30-26(34)22-12-10-21(11-13-22)20-6-4-3-5-7-20/h3-15,24H,16-18H2,1-2H3,(H,30,34)(H,31,35)(H,32,33)/t24-/m0/s1 > JWQMTWCFNZSLNR-DEOSSOPVSA-N > C28H29FN2O4 > 476.548 > 476.211135585 > 4 > 64 > 50.96149903812693 > 1 > 3 > 0 > 0 > (4S)-4-({[1,1'-biphenyl]-4-yl}formamido)-4-{[1-(4-fluorophenyl)-2-methylpropan-2-yl]carbamoyl}butanoic acid > 4.05 > 4.658105787333334 > -6.13 > 1 > 3 > -1 > 14.653394216929652 > 4.250581789256006 > -1.1941740601452788 > 95.5 > 131.8981 > 10 > 1 > 3.55e-04 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$