21712060 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 20 20 21 22 22 23 23 24 24 25 4 52 7 19 8 19 6 20 6 21 9 10 26 11 12 27 13 28 29 14 30 31 15 32 33 16 34 35 17 36 37 17 38 39 18 40 41 18 42 43 44 45 46 47 21 22 23 24 48 25 49 25 50 51 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 10.2094 3.2087 1.4766 9.8987 9.8987 10.4823 3.2087 1.4766 4.0747 2.3426 0.6106 2.3426 4.0747 2.3426 0.6106 2.3426 3.2087 1.4766 2.3426 8.9525 8.9525 8.0865 8.0865 7.2204 7.2204 2.6717 0.9397 4.2867 4.6853 1.732 2.1306 0.3985 0 2.9532 2.5547 4.6853 4.2867 2.1306 1.732 0 0.3985 2.5547 2.9532 3.6072 2.8101 1.0781 1.8751 8.0865 8.0865 6.6835 6.6835 10.8161 5.5986 4.475 3.475 4.6481 3.0387 3.8434 5.475 2.475 5.975 5.975 1.975 1.975 6.975 6.975 0.9749 0.9749 7.475 0.4749 3.975 4.3434 3.3434 4.8434 2.8434 4.3434 3.3434 5.165 2.7849 5.3923 6.0826 6.0826 5.3923 2.5576 1.8673 1.8673 2.5576 6.8673 7.5576 7.5576 6.8673 1.0826 0.3923 0.3923 1.0826 7.9499 7.9499 0 0 5.4634 2.2234 4.6534 3.0334 5.7265 8 8 8 8 8 8 8 8 8 8 4 4 5 5 20 20 21 22 23 24 6 20 6 21 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.05.07 0 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 332 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0000000000000000000000000000001600000003060C000000000005801F000001C000C0800000828C1160431C0B2100000A201246264008204042012003898203074980860A280919180200060800008C8071000000000000000000000200000000000000040000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H22N2.C6H5N3O/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;10-9-6-4-2-1-3-5(6)7-8-9/h12-13H,1-10H2;1-4,10H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YYTWEEOFRNSTKS-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 341.22156050 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H27N5O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 341.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)N=C=NC2CCCCC2.C1=CC=C2C(=C1)N=NN2O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)N=C=NC2CCCCC2.C1=CC=C2C(=C1)N=NN2O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 75.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 341.22156050 25 0 0 0 0 0 0 0 2 -1