28864 -OEChem-10051719183D 51 54 0 1 0 0 0 0 0999 V2000 -4.1974 -0.0330 -1.6496 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3430 -2.1453 -0.2537 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.3011 0.2091 -0.3714 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0514 -0.1089 1.4016 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4198 0.7179 0.5385 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 -1.5546 -0.3502 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0140 -0.0585 -0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 -1.7971 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3893 -0.2159 -1.4052 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1840 -1.7350 -1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0523 -1.0126 1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 0.6929 -0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1922 0.1340 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 0.5357 -1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4374 0.6946 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3098 -3.6096 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2179 -1.1461 1.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6844 1.8536 -1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8517 1.8515 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9459 2.4180 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6787 0.2724 -0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8699 0.8527 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7826 1.0736 1.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5537 -0.4343 0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4057 2.5450 1.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5744 -2.0802 -1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0286 -2.8596 1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1607 -1.4954 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8150 0.0566 -2.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1647 -2.2245 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7232 -2.0562 -2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1199 1.5873 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1984 -4.0550 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3272 -4.0157 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1828 -3.9545 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5358 -1.8745 2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8850 0.4958 0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0306 2.3311 -2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9778 0.0423 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8251 2.2948 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2329 3.3189 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1822 1.6916 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1698 1.0853 -0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4948 0.8725 2.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9219 0.4373 2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2617 -1.2696 0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2894 -0.7001 1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6410 -0.3236 0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6869 2.7874 1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2834 3.1838 1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9529 2.8002 2.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 9 1 0 0 0 0 3 21 1 0 0 0 0 3 37 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 4 39 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 12 1 0 0 0 0 7 14 2 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 14 32 1 0 0 0 0 15 19 2 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 M END > DB00589 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BKRGVLQUQGGVSM-KBXCAEBGSA-N/SDF?record_type=3d > [H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC > InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1 > BKRGVLQUQGGVSM-KBXCAEBGSA-N > C20H26N4O > 338.4466 > 338.210661474 > 2 > 51 > 0.42907342698712536 > 38.81296111746976 > 1 > 2 > 0 > 1 > 3,3-diethyl-1-[(4S,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaen-4-yl]urea > 2.37 > 2.1692287139999995 > -3.38 > 0 > 1 > 4 > 0 > 17.023161278725247 > 15.356023075539433 > 6.875951361180381 > 51.370000000000005 > 101.81210000000002 > 3 > 1 > 1.40e-01 g/l > biotin > 0 $$$$