5287754 -OEChem-10051720033D 55 56 0 1 0 0 0 0 0999 V2000 -0.6409 4.2585 -0.4787 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0211 1.8428 1.3453 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5288 0.9191 -1.8915 O 0 5 0 0 0 0 0 0 0 0 0 0 5.3455 2.3952 -0.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6551 3.8248 -1.0503 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0839 -1.7257 -0.1541 O 0 5 0 0 0 0 0 0 0 0 0 0 7.2537 -3.0874 -0.2471 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3974 -2.5640 -1.2197 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.5815 -3.6030 -0.0801 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5873 -2.4829 1.7578 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6483 -4.6422 -1.9356 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6214 0.2401 0.3715 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1263 -0.1142 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4548 -1.0169 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2526 1.0859 0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7836 0.7039 0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9595 -0.7464 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8579 1.2937 -0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 1.8629 0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4697 0.8323 1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3691 -0.2565 1.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1268 0.8443 1.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8447 -1.9798 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 2.8695 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9714 1.8388 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4202 -1.4609 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1303 2.8573 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5573 -2.5186 0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3592 -1.4954 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5288 -3.5664 -1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6102 3.5915 -2.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9336 0.6526 1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7804 -0.5152 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9821 -0.9102 1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2242 -1.7808 0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1706 -1.4462 -0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 1.8863 0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 1.5165 1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4241 0.2897 0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 -0.0633 1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2415 -0.2998 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2187 -0.0258 -0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1195 -0.5385 2.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3892 0.1424 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 0.0778 2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0177 1.8358 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0886 -0.7249 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0848 -2.6136 -1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 -2.0677 2.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9562 -3.2753 1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6020 3.3245 -2.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9137 4.5102 -2.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3113 2.7953 -2.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3537 -4.6298 -2.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0195 -5.4289 -1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 16 1 0 0 0 0 2 19 1 0 0 0 0 3 18 1 0 0 0 0 4 18 2 0 0 0 0 5 27 1 0 0 0 0 5 31 1 0 0 0 0 6 23 1 0 0 0 0 7 23 2 0 0 0 0 8 29 1 0 0 0 0 8 30 2 0 0 0 0 8 48 1 0 0 0 0 9 28 2 0 0 0 0 9 30 1 0 0 0 0 10 28 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 30 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 23 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 24 27 2 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 29 47 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M CHG 3 3 -1 6 -1 8 1 M END > DB02809 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SZAVCZNFKJSWRN-LBPRGKRZSA-M/SDF?record_type=3d > COC1=CC(CC2=C[NH+]=C(N)N=C2N)=CC(OCCC[C@@H](CCC([O-])=O)C([O-])=O)=C1Br > InChI=1S/C20H25BrN4O6/c1-30-14-8-11(7-13-10-24-20(23)25-18(13)22)9-15(17(14)21)31-6-2-3-12(19(28)29)4-5-16(26)27/h8-10,12H,2-7H2,1H3,(H,26,27)(H,28,29)(H4,22,23,24,25)/p-1/t12-/m0/s1 > SZAVCZNFKJSWRN-LBPRGKRZSA-M > C20H24BrN4O6 > 496.332 > 495.087922167 > 9 > 55 > -1.0645455375997483 > 45.61685729292603 > 1 > 3 > -1 > 0 > 2,4-diamino-5-[(4-bromo-3-{[(4S)-4,6-dicarboxylatohexyl]oxy}-5-methoxyphenyl)methyl]pyrimidin-1-ium > 0.94 > 1.0333047928804284 > -4.85 > 0 > -1 > 2 > -1 > 3.037331013581268 > 3.024067558597183 > 8.156024773713183 > 177.79 > 140.08589999999998 > 12 > 1 > 8.03e-03 g/l > tetrahydrofolic acid > 0 $$$$