11250647 -OEChem-02212014213D 75 78 0 1 0 0 0 0 0999 V2000 3.0766 1.8073 1.4960 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 -1.6408 1.9912 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5938 -6.9052 -0.7039 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 -5.1804 -1.8526 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4363 -6.1548 -0.4936 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 -2.0441 -1.0621 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1247 2.1045 -1.6201 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2703 3.4420 1.6391 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1342 2.1740 0.8397 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3305 2.6839 -1.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 0.0390 -1.3524 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3721 -1.7917 -0.5419 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3660 1.5243 -1.1727 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0431 1.1319 -0.6721 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1913 0.5729 -1.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5046 -0.9726 -0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1221 -1.3230 -0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4491 0.3295 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3793 2.2868 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1658 0.9164 -1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4932 -3.1979 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3490 1.4794 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7254 1.8833 -0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6182 1.2014 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3482 -3.6381 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7859 -1.6126 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5556 2.0369 1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5927 3.5973 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2936 -4.8555 0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7999 1.8503 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8874 1.9145 0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4675 1.3188 -1.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0719 -2.8127 1.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0543 3.0973 1.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9827 4.6577 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1592 4.4076 1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3556 -5.2473 1.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0058 2.7454 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1377 -5.7556 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1338 -3.2047 2.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5858 2.1495 -1.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7757 -4.4220 2.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 2.8629 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1468 2.2724 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4307 4.2721 1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1737 0.3084 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9986 1.3568 -2.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7381 -0.2230 -2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6580 0.8879 -1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 -3.4338 0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5595 -3.7458 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4169 0.4669 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0770 2.1584 0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0178 1.2145 -1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6688 2.8934 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0547 -2.4795 -0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6572 -0.9533 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6853 -1.9105 1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 1.0218 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2125 3.8243 -1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8927 0.8336 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5301 2.5291 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2713 0.7698 -2.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6957 2.9024 2.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1447 5.6779 -0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3171 5.2330 1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8699 -6.1908 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4611 -2.5615 3.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2465 2.2403 -2.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6028 -4.7267 2.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7403 3.4892 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0006 2.4631 0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3465 3.6837 1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 5.0745 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4867 4.7503 2.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 33 1 0 0 0 0 3 39 1 0 0 0 0 4 39 1 0 0 0 0 5 39 1 0 0 0 0 6 17 2 0 0 0 0 7 20 2 0 0 0 0 8 38 1 0 0 0 0 8 45 1 0 0 0 0 9 44 1 0 0 0 0 9 72 1 0 0 0 0 10 44 2 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 19 27 2 0 0 0 0 19 28 1 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 30 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 31 2 0 0 0 0 24 32 1 0 0 0 0 25 29 2 0 0 0 0 25 33 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 34 1 0 0 0 0 27 59 1 0 0 0 0 28 35 2 0 0 0 0 28 60 1 0 0 0 0 29 37 1 0 0 0 0 29 39 1 0 0 0 0 30 44 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 38 1 0 0 0 0 32 41 2 0 0 0 0 32 63 1 0 0 0 0 33 40 2 0 0 0 0 34 36 2 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 37 42 2 0 0 0 0 37 67 1 0 0 0 0 38 43 2 0 0 0 0 40 42 1 0 0 0 0 40 68 1 0 0 0 0 41 43 1 0 0 0 0 41 69 1 0 0 0 0 42 70 1 0 0 0 0 43 71 1 0 0 0 0 45 73 1 0 0 0 0 45 74 1 0 0 0 0 45 75 1 0 0 0 0 M END > DB11979 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HEAUOKZIVMZVQL-VWLOTQADSA-N/SDF?record_type=3d > COC1=CC=CC(=C1F)C1=C(C)N(CC2=C(C=CC=C2F)C(F)(F)F)C(=O)N(C[C@H](NCCCC(O)=O)C2=CC=CC=C2)C1=O > InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/t25-/m0/s1 > HEAUOKZIVMZVQL-VWLOTQADSA-N > C32H30F5N3O5 > 631.6 > 631.210561893 > 6 > 75 > -0.008355721200046129 > 59.44240615432998 > 0 > 2 > 0 > 0 > 4-{[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-4-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl]-1-phenylethyl]amino}butanoic acid > 4.68 > 3.142224604124212 > -5.41 > 1 > 0 > 4 > 0 > 3.864062164342705 > 9.03630162121006 > 99.18 > 156.06239999999994 > 12 > 0 > 2.43e-03 g/l > (5Z,7E)-deca-5,7,9-trien-2-one > 0 $$$$