53235510 -OEChem-11201922223D 69 72 0 0 0 0 0 0 0999 V2000 0.6980 -0.7695 2.4879 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 -3.0014 -2.2068 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2756 -4.4613 -1.9920 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6789 -2.5151 2.0979 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5305 -1.9470 2.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0762 0.9845 0.1433 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2995 1.6219 -0.0640 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0019 3.3527 -0.5664 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2630 3.1749 -1.2689 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6647 -0.3020 0.9219 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6081 1.3246 -0.5111 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5659 -1.1993 0.1789 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2440 0.3547 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2771 1.2232 1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0586 1.2487 -1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0938 2.1469 1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2338 0.1456 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9745 2.0542 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0966 -0.0730 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0161 1.2116 -0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 3.3277 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3046 1.6424 -0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2912 3.7586 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 2.9160 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2340 2.6703 -0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3139 1.5140 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5378 0.8767 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4038 2.4623 -1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5578 -1.2124 1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3774 -1.9678 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0127 -0.7063 1.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4343 -1.8503 1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1491 -2.8416 -0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 -3.5979 -0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7369 -2.6068 1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9651 -3.4805 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9741 -3.9392 -3.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7042 -1.5402 1.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9143 0.2764 1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8960 1.7002 2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8012 0.1965 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8780 -0.6242 -0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4877 2.2186 1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4668 3.1500 0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4126 2.1589 -1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4320 0.7069 -1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8492 0.6492 1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9359 -0.8244 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2955 0.8653 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6558 -0.7901 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0649 -0.4877 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2788 0.2139 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3318 4.0191 0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0227 0.9754 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 4.7542 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0747 4.2915 -0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4921 1.1951 0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2468 2.8448 -1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9408 -1.6003 2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6555 -0.9258 0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4286 0.1173 2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9275 -0.9696 -0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8776 -4.0710 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4608 -3.0665 -3.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0161 -4.7174 -3.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9974 -3.6701 -2.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3995 -1.6201 2.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2543 -1.7264 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2833 -0.5310 1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 3 37 1 0 0 0 0 4 35 1 0 0 0 0 4 38 1 0 0 0 0 5 29 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 56 1 0 0 0 0 9 25 1 0 0 0 0 9 28 2 0 0 0 0 10 27 1 0 0 0 0 10 29 1 0 0 0 0 10 31 1 0 0 0 0 11 27 2 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 62 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 22 1 0 0 0 0 20 52 1 0 0 0 0 21 23 2 0 0 0 0 21 53 1 0 0 0 0 22 24 2 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 28 58 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 35 1 0 0 0 0 33 34 2 0 0 0 0 34 36 1 0 0 0 0 35 36 2 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 M END > DB11886 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QADPYRIHXKWUSV-UHFFFAOYSA-N/SDF?record_type=3d > CCN1CCN(CC1)C1=CC=C(NC2=CC(=NC=N2)N(C)C(=O)NC2=C(Cl)C(OC)=CC(OC)=C2Cl)C=C1 > InChI=1S/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31) > QADPYRIHXKWUSV-UHFFFAOYSA-N > C26H31Cl2N7O3 > 560.475 > 559.186543307 > 8 > 69 > 58.50626067764091 > 1 > 2 > 0 > 0 > 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methylurea > 4.68 > 4.781584896933455 > -4.27 > 1 > 4 > 1 > 17.39741846693039 > 9.983893229482073 > 8.234905907327525 > 95.09 > 152.7095 > 8 > 0 > 2.99e-02 g/l > 4-{[2-amino-2-({2-carboxy-1-[(1-carboxy-2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}-2-[(4-{[(4-oxo-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]butanoic acid > 0 $$$$