121490217 -OEChem-02262109543D 62 64 0 1 0 0 0 0 0999 V2000 -4.7721 1.9356 -2.2848 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1427 0.6237 -3.1829 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3844 0.7218 2.7924 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6272 2.8276 1.9771 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3739 -3.7025 1.2688 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2797 3.2570 0.3677 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6113 -0.4931 -0.6569 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3124 -0.3328 -0.3832 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0378 -0.2085 -0.0995 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4367 -2.4626 -0.2992 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1929 -2.9269 -0.7572 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3807 -2.4559 1.3222 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3563 -1.9950 -0.8326 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7473 0.9411 -0.8261 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2039 1.3555 -0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3232 1.3159 -2.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7156 1.0034 0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4012 -1.1234 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1486 -0.9805 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8709 1.6295 1.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0497 -2.3479 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0429 1.2102 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2384 -3.0449 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 1.7516 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2028 -3.0480 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3590 1.6155 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8081 2.3902 1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6521 2.1178 -0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1011 2.8927 1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0232 2.7565 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4967 -3.5425 -0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4763 -2.6014 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4979 4.6077 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2751 -1.6057 1.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2207 -1.1588 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2272 -0.9228 1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1034 1.4754 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8729 0.8796 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2962 2.4387 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2802 1.0520 -2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4418 2.3919 -2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7408 -0.0832 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7432 1.3601 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4254 -1.0870 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3399 1.4982 -1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6207 1.6770 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8196 -0.6378 0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8525 0.8943 -4.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2722 -4.1246 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0661 1.1156 -2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1011 2.5009 1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9996 -2.3632 -1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3833 3.3874 2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4284 -4.4661 -0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8184 -3.8008 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8267 1.1426 3.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5600 4.8349 0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2322 4.7549 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9177 5.2890 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2024 -1.4836 2.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9380 -0.6741 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9327 -0.2466 1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 16 1 0 0 0 0 2 48 1 0 0 0 0 3 20 1 0 0 0 0 3 56 1 0 0 0 0 4 20 2 0 0 0 0 5 25 2 0 0 0 0 6 30 1 0 0 0 0 6 33 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 44 1 0 0 0 0 8 18 1 0 0 0 0 8 19 2 0 0 0 0 9 19 1 0 0 0 0 9 22 1 0 0 0 0 9 47 1 0 0 0 0 10 18 2 0 0 0 0 10 23 1 0 0 0 0 11 25 1 0 0 0 0 11 31 1 0 0 0 0 11 52 1 0 0 0 0 12 32 2 0 0 0 0 12 34 1 0 0 0 0 13 32 1 0 0 0 0 13 35 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 19 21 1 0 0 0 0 21 23 2 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 36 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 M END > DBMET03271 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PRFBRQCNRFBCHL-HNNXBMFYSA-N/SDF?record_type=3d > COC1=C(Cl)C=C(CNC2=C(C=NC(N[C@H](CO)CCC(O)=O)=N2)C(=O)NCC2=NC=CC=N2)C=C1 > InChI=1S/C23H26ClN7O5/c1-36-18-5-3-14(9-17(18)24)10-27-21-16(22(35)28-12-19-25-7-2-8-26-19)11-29-23(31-21)30-15(13-32)4-6-20(33)34/h2-3,5,7-9,11,15,32H,4,6,10,12-13H2,1H3,(H,28,35)(H,33,34)(H2,27,29,30,31)/t15-/m0/s1 > PRFBRQCNRFBCHL-HNNXBMFYSA-N > C23H26ClN7O5 > 515.96 > 515.1683947 > 11 > 62 > -0.6513067835614128 > 52.446004205330276 > 0 > 5 > 0 > 0 > (4S)-4-[(4-{[(3-chloro-4-methoxyphenyl)methyl]amino}-5-{[(pyrimidin-2-yl)methyl]carbamoyl}pyrimidin-2-yl)amino]-5-hydroxypentanoic acid > 0.10252760445242609 > 1 > 0 > 3 > -1 > 12.332446922983117 > 3.5170647377375754 > 5.744437812436169 > 171.48 > 135.5142 > 13 > 0 > disodium dexamethasone phosphate(2-) > 0 $$$$