16229 -OEChem-07102017183D 55 57 0 1 0 0 0 0 0999 V2000 -2.2939 2.4482 0.6169 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2351 5.1529 -0.8804 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2062 -3.8165 -2.5333 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3017 0.2162 0.5965 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5112 -1.6771 0.3885 N 0 0 2 0 0 0 0 0 0 0 0 0 1.6672 2.8989 -0.4971 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8260 0.4917 -0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5422 3.8224 -0.1337 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 -0.4440 1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3227 -0.9983 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1646 1.5354 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9235 -0.3705 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1458 1.6769 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 -1.8083 0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1208 2.5947 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2741 -2.2641 -0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3519 -0.7510 1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8264 4.0395 -0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5807 -2.2623 0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4227 -3.2604 -1.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0702 2.9995 -0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5951 -1.4461 1.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4243 4.9846 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5007 -2.2116 1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9108 -2.7108 -0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8090 -2.6277 1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2191 -3.1270 -1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1682 -3.0855 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0328 0.2945 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2176 -1.2450 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6578 -1.6817 -0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5847 -0.1939 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9092 -2.0485 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4747 -2.4156 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1436 -2.8267 -0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6609 -1.4943 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8361 -0.3947 2.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6410 0.1259 0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 -2.8192 -1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0830 -4.0793 -0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2574 2.3300 -1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3347 4.0188 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6924 2.7030 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3565 -2.4029 2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0719 -0.8153 2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3464 -1.6111 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4452 4.7508 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4388 5.3856 -1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0126 5.7522 0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2293 -1.8546 2.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1779 -2.7441 -1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5481 -2.5947 1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4991 -3.4828 -2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4779 -3.0878 -3.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1871 -3.4092 -0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 18 2 0 0 0 0 3 20 1 0 0 0 0 3 54 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 14 19 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 22 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 55 1 0 0 0 0 M END > DB13203 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VVUYEFBRTFASAH-UHFFFAOYSA-N/SDF?record_type=3d > CCN(CCO)CCN1C(CC2=CC=CC=C2)=NC2=C1C(=O)N(C)C(=O)N2C > InChI=1S/C20H27N5O3/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2/h5-9,26H,4,10-14H2,1-3H3 > VVUYEFBRTFASAH-UHFFFAOYSA-N > C20H27N5O3 > 385.468 > 385.211389749 > 5 > 55 > 0.9802557449180284 > 42.03924906251966 > 1 > 1 > 0 > 1 > 8-benzyl-7-{2-[ethyl(2-hydroxyethyl)amino]ethyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione > 1.71 > 1.0971094236666663 > -2.33 > 1 > 1 > 3 > 1 > 15.593173843032874 > 8.695896237415708 > 81.91 > 108.0538 > 8 > 1 > 1.79e+00 g/l > ergosterol > 0 $$$$