57920094 -OEChem-05201910523D 59 61 0 1 0 0 0 0 0999 V2000 -3.9067 2.7814 -1.8874 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3160 1.9578 0.9789 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 -0.4854 -1.3118 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0789 1.0498 2.8001 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6441 0.8795 1.2869 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6548 2.5650 0.3086 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4075 -0.0919 1.2180 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7267 -0.8025 0.2495 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9035 -0.2256 -1.0227 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1218 -0.5702 0.0147 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 -1.2118 0.9232 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3443 -2.4480 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4808 -3.6651 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7040 0.1146 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4046 -0.7723 -0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0836 0.9175 2.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3234 -4.8459 -0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3719 -4.0969 1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1128 1.3805 1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2161 1.8653 2.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8910 -0.5116 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3360 -0.1723 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8868 -0.1327 -1.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7865 1.0943 -0.1187 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2126 0.0467 -2.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1165 1.3223 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2526 1.4044 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0297 1.6120 -1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0319 0.3728 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8583 0.9523 -2.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8607 -0.2868 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7739 0.0028 -1.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 -1.4315 1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0401 -2.7362 1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 -2.2049 -0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1915 -3.3897 -0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3620 -0.7179 0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5771 0.2082 -0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9233 -4.5601 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6868 -5.6872 -0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1185 -3.3442 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9217 -5.0159 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2478 -4.2933 2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0065 -5.1926 0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2758 2.7580 2.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9258 -1.0578 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6338 -1.0835 -0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7716 -0.2106 -1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0627 0.0016 -2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1663 1.9604 -0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7058 0.3393 -3.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4077 1.5885 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8977 0.5791 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1073 0.1423 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2222 0.1393 1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8026 1.1667 -3.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5737 -1.0259 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4191 -0.5110 -2.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5895 2.7243 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 24 1 0 0 0 0 5 55 1 0 0 0 0 6 27 1 0 0 0 0 6 59 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 15 1 0 0 0 0 8 21 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 9 25 1 0 0 0 0 10 21 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 36 1 0 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 20 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 44 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 27 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 54 1 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > DB15123 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HMUMWSORCUWQJO-QAPCUYQASA-N/SDF?record_type=3d > CC(C)C[C@H](N1CC(OC2=C(Cl)C=CC=C2)=CC1=O)C(=O)NC1=NN(C[C@@H](O)CO)C=C1 > InChI=1S/C22H27ClN4O5/c1-14(2)9-18(22(31)24-20-7-8-26(25-20)11-15(29)13-28)27-12-16(10-21(27)30)32-19-6-4-3-5-17(19)23/h3-8,10,14-15,18,28-29H,9,11-13H2,1-2H3,(H,24,25,31)/t15-,18+/m1/s1 > HMUMWSORCUWQJO-QAPCUYQASA-N > C22H27ClN4O5 > 462.93 > 462.1669977 > 6 > 59 > 47.39316135100501 > 1 > 3 > 0 > 0 > (2S)-2-[4-(2-chlorophenoxy)-2-oxo-2,5-dihydro-1H-pyrrol-1-yl]-N-{1-[(2R)-2,3-dihydroxypropyl]-1H-pyrazol-3-yl}-4-methylpentanamide > 2.60 > 1.971888237333333 > -3.63 > 1 > 3 > 0 > 11.108655662834142 > 8.706146034320653 > 1.0620333595394729 > 116.92000000000002 > 133.05199999999996 > 10 > 1 > 1.09e-01 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 $$$$