54703360 -OEChem-09072312003D 57 59 0 1 0 0 0 0 0999 V2000 7.2087 -0.2096 0.6538 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3421 -3.2869 -1.1111 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4541 0.1212 2.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2977 -0.7508 -1.2615 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3521 -3.1847 0.6411 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5023 -3.1921 -0.6738 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1553 -0.9228 0.8294 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7156 -0.8370 0.5729 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4949 -1.3574 0.8373 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9187 -0.4400 -0.1205 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0391 1.0713 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1340 -1.1498 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2268 -0.1480 1.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8122 -1.5589 0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8238 -0.7037 1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6126 -2.6360 -0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5136 -1.8664 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2043 -2.4631 -0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9791 1.7610 -1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2066 1.7722 1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4816 -0.9624 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7364 0.9309 0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2546 3.8525 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0868 3.1515 -1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3142 3.1627 1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2588 -2.6008 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0144 -3.6559 -1.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0700 0.9764 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8393 1.9035 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3690 5.3394 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5064 1.9946 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2758 2.9218 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6093 2.9674 -1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 -0.7793 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0542 -0.6535 0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0980 -1.1094 1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7496 -0.9570 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9873 -0.8539 1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8538 0.3343 2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5743 -1.9599 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8481 1.2299 -2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2527 1.2512 2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6600 -1.0593 1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0401 3.6776 -2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4455 3.6975 1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5562 -3.4325 -2.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0996 -3.6793 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7047 -4.6592 -1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7988 1.8963 0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4174 5.6341 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9761 5.7777 0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7949 5.7695 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5424 2.0443 -1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5779 3.6806 -1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5546 -3.1530 -0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9492 3.7605 -1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4456 -4.1218 0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 18 1 0 0 0 0 2 55 1 0 0 0 0 3 15 2 0 0 0 0 4 21 2 0 0 0 0 5 26 1 0 0 0 0 5 57 1 0 0 0 0 6 26 2 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 8 37 1 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 11 19 2 0 0 0 0 11 20 1 0 0 0 0 12 26 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 22 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 17 40 1 0 0 0 0 19 24 1 0 0 0 0 19 41 1 0 0 0 0 20 25 2 0 0 0 0 20 42 1 0 0 0 0 22 28 1 0 0 0 0 22 29 2 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 30 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 33 1 0 0 0 0 31 53 1 0 0 0 0 32 33 2 0 0 0 0 32 54 1 0 0 0 0 33 56 1 0 0 0 0 M END > DB18022 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JRGSXHUFFDTFCN-IBGZPJMESA-N/SDF?record_type=3d > CC1=CC=C(C=C1)[C@H](CC(O)=O)NC(=O)NC1=C(O)C(C)=CN(CC2=CC=CC=C2Cl)C1=O > InChI=1S/C24H24ClN3O5/c1-14-7-9-16(10-8-14)19(11-20(29)30)26-24(33)27-21-22(31)15(2)12-28(23(21)32)13-17-5-3-4-6-18(17)25/h3-10,12,19,31H,11,13H2,1-2H3,(H,29,30)(H2,26,27,33)/t19-/m0/s1 > JRGSXHUFFDTFCN-IBGZPJMESA-N > C24H24ClN3O5 > 469.92 > 469.1404486 > 5 > 57 > 0.8630445644282212 > 48.149579066175676 > 1 > 4 > 0 > 1 > (3S)-3-[({1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-1,2-dihydropyridin-3-yl}carbamoyl)amino]-3-(4-methylphenyl)propanoic acid > 3.2510329639999997 > 1 > -1 > 3 > -1 > 8.736054494205668 > 4.045522367497596 > 0.799778067821929 > 118.97 > 125.28379999999997 > 7 > 1 > (3S)-3-[({1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxopyridin-3-yl}carbamoyl)amino]-3-(4-methylphenyl)propanoic acid > 0 $$$$