Mrv1652309122100012D 28 31 0 0 0 0 999 V2000 -2.8194 -2.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0124 -2.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2054 -2.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -3.9979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2054 0.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4604 1.7103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9083 2.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1014 2.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 1.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1633 3.1080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6112 3.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 3 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 5 19 1 0 0 0 0 19 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > HMDB0259448 > hmdb > COC1=NC=C(C=C1)N1C(=O)N(CC#CC)C2=C1N=CN=C2N1CCNCC1 > InChI=1S/C19H21N7O2/c1-3-4-9-25-16-17(24-10-7-20-8-11-24)22-13-23-18(16)26(19(25)27)14-5-6-15(28-2)21-12-14/h5-6,12-13,20H,7-11H2,1-2H3 > DKHHDEIZLVCHEA-UHFFFAOYSA-N > C19H21N7O2 > 379.424 > 379.175672944 > 7 > 49 > 40.632817194125565 > 1 > 1 > 0 > 1 > 7-(but-2-yn-1-yl)-9-(6-methoxypyridin-3-yl)-6-(piperazin-1-yl)-8,9-dihydro-7H-purin-8-one > 0.84 > 2.014513774666667 > -3.55 > 0 > 4 > 1 > 8.708668206910817 > 86.72000000000001 > 106.18030000000002 > 5 > 1 > 1.07e-01 g/l > 7-(but-2-yn-1-yl)-9-(6-methoxypyridin-3-yl)-6-(piperazin-1-yl)purin-8-one > 0 > HMDB0259448 > 8H-Purin-8-one, 7-(2-butynyl)-7,9-dihydro-9-(6-methoxy-3-pyridinyl)-6-(1-piperazinyl)- $$$$