23200826 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 53 54 55 17 16 8 8 7 7 6 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 1 2 2 2 5 5 6 6 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 21 21 22 22 23 23 24 25 26 26 26 2 3 4 20 7 19 8 19 9 10 27 11 12 28 13 29 30 14 31 32 15 33 34 16 35 36 17 37 38 17 39 40 18 41 42 18 43 44 45 46 47 48 22 23 24 25 26 24 49 25 50 51 52 53 54 55 1 2 2 1 1 2 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 2 1 2 1 1 1 1 2 1 1 1 1 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 53 54 55 8.0882 8.0882 9.0882 7.0882 1.4766 3.2087 1.4766 3.2087 0.6106 2.3426 4.0747 2.3426 0.6106 2.3426 4.0747 2.3426 1.4766 3.2087 2.3426 8.0882 8.0882 7.2222 8.9542 7.2222 8.9542 8.0882 2.0135 2.6717 0.3985 0 2.9532 2.5547 4.2867 4.6853 1.732 2.1306 0 0.3985 2.5547 2.9532 4.6853 4.2867 2.1306 1.732 1.0781 1.8751 3.6072 2.8101 6.6853 9.4912 6.6853 9.4912 7.4682 8.0882 8.7082 6.785 5.785 5.785 5.785 3.475 4.475 2.475 5.475 1.975 1.975 5.975 5.975 0.9749 0.9749 6.975 6.975 0.4749 7.475 3.975 4.785 2.7849 4.285 4.285 3.285 3.285 1.785 2.7849 5.165 2.5576 1.8673 1.8673 2.5576 5.3923 6.0826 6.0826 5.3923 1.0826 0.3923 0.3923 1.0826 6.8673 7.5576 7.5576 6.8673 0 0 7.9499 7.9499 4.595 4.595 2.975 2.975 1.785 1.165 1.785 8 8 8 8 8 8 20 20 21 21 22 23 22 23 24 25 24 25 0 Compound Canonicalized 5 2021.10.14 0 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 411 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004400000000000000000000000000000000003060C0000000000000010000001C04000000000C28C15804330182000002A002204224704200002000000888180000880820228091108020002080000888071080000E10000000000000002000000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H22N2.C7H7ClO2S/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;1-6-2-4-7(5-3-6)11(8,9)10/h12-13H,1-10H2;2-5H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NRFSFYCMYDRQHQ-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.1638270 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H29ClN2O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 397.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)S(=O)(=O)Cl.C1CCC(CC1)N=C=NC2CCCCC2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)S(=O)(=O)Cl.C1CCC(CC1)N=C=NC2CCCCC2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 67.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.1638270 26 0 0 0 0 0 0 0 2 -1