11012797 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 27 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 2 3 12 13 6 10 26 7 11 27 7 22 23 24 25 10 12 14 11 13 15 28 29 16 17 18 30 19 31 20 32 21 33 20 34 21 35 36 37 6 6 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 8 12 14 10 4 28 1 1 9 13 15 11 5 29 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 6.4899 6.6899 5.8574 3.7834 2.5955 2.984 2.5553 5.719 3.9407 4.7704 3.0955 6.4117 4.9375 5.9933 3.3358 7.4268 5.3985 7.0027 3.7751 7.7243 4.8134 2.366 3.4642 1.9849 3.1627 3.5404 2 4.8203 2.6484 5.5587 2.7185 7.8511 6.017 7.1729 3.421 8.3268 5.0813 0.4805 -0.4993 1.2551 -2.3373 0.1661 -1.7365 -0.8331 -2.181 1.5666 -2.4977 1.0321 -1.4598 1.6471 -3.1859 2.4146 -1.6935 2.5811 -3.4429 3.3591 -2.6917 3.4429 -1.7864 -1.3444 -0.59 -0.7091 -2.9076 0.3386 -3.1157 1.4616 -3.628 2.3576 -1.2414 2.6239 -4.0391 3.868 -2.8378 4.002 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 529 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000000000100000000000000000000000000000204000000000000000000000001E00100000000C04C18004000002C000008802A05640000000002000000808810800480840000001001000000090000881C20000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cobalt;(6Z)-6-[[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylene]cyclohexa-2,4-dien-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cobalt;(6Z)-6-[[2-[[(Z)-(6-oxo-1-cyclohexa-2,4-dienylidene)methyl]amino]ethylamino]methylidene]-1-cyclohexa-2,4-dienone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cobalt;(6<I>Z</I>)-6-[[2-[[(<I>Z</I>)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cobalt;(6Z)-6-[[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cobalt;(6Z)-6-[[2-[[(Z)-(6-oxidanylidenecyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cobalt;(6Z)-6-[[2-[[(Z)-(6-ketocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylene]cyclohexa-2,4-dien-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H16N2O2.Co/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;/h1-8,11-12,17-18H,9-10H2;/b13-11-,14-12-; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FIONSUNUNBIGCA-MJBGKLQRSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 327.054371 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H16CoN2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 327.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CNCCNC=C2C=CC=CC2=O)C(=O)C=C1.[Co] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C/C(=C/NCCN/C=C/2\C(=O)C=CC=C2)/C(=O)C=C1.[Co] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 58.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 327.054371 21 0 0 0 2 2 0 0 2 6