132123 -OEChem-03282410392D 37 39 0 0 0 0 0 0 0999 V2000 5.6103 0.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4778 4.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8314 4.8067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.0532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.6626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 0.2603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -0.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 0.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 1.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 1.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 1.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1886 3.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 2.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 2.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4993 4.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -0.4830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -1.0153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -1.5161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5812 -0.9838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6707 -0.2012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9598 0.9556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2928 1.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4631 2.4954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7960 3.3671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6704 4.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 2 0 0 0 0 3 24 1 0 0 0 0 3 37 1 0 0 0 0 4 24 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 6 30 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 31 1 0 0 0 0 9 16 1 0 0 0 0 9 18 2 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 14 29 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 32 1 0 0 0 0 19 22 1 0 0 0 0 19 33 1 0 0 0 0 20 23 2 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > 132123 > 1 > 544 > 5 > 3 > 5 > AAADccBzuAAAAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAEABwAAAHgAQCAAADAjBngQ1+JfMEgCoAyfzfACCgC03EqAJ2IGofMiIbjrA3bGUcYhs1API2eeY2SOeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA== > 4-[3-(6-oxo-3H-purin-9-yl)propanoylamino]benzoic acid > 4-[[1-oxo-3-(6-oxo-3H-purin-9-yl)propyl]amino]benzoic acid > 4-[3-(6-oxo-3H-purin-9-yl)propanoylamino]benzoic acid > 4-[3-(6-oxo-3H-purin-9-yl)propanoylamino]benzoic acid > 4-[3-(6-oxidanylidene-3H-purin-9-yl)propanoylamino]benzoic acid > 4-[3-(6-keto-3H-purin-9-yl)propanoylamino]benzoic acid > InChI=1S/C15H13N5O4/c21-11(19-10-3-1-9(2-4-10)15(23)24)5-6-20-8-18-12-13(20)16-7-17-14(12)22/h1-4,7-8H,5-6H2,(H,19,21)(H,23,24)(H,16,17,22) > JMPOIZCOJJMTHI-UHFFFAOYSA-N > -0.3 > 327.09675391 > C15H13N5O4 > 327.29 > C1=CC(=CC=C1C(=O)O)NC(=O)CCN2C=NC3=C2NC=NC3=O > C1=CC(=CC=C1C(=O)O)NC(=O)CCN2C=NC3=C2NC=NC3=O > 126 > 327.09675391 > 0 > 24 > 0 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 12 13 8 13 16 8 17 19 8 17 20 8 19 22 8 20 23 8 21 22 8 21 23 8 5 12 8 5 14 8 6 12 8 6 18 8 7 13 8 7 14 8 9 16 8 9 18 8 $$$$