56642846 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 56 8 8 8 8 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 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 4 -1 9 1 1 1 2 3 4 5 6 6 6 7 7 8 8 9 10 11 11 11 12 13 15 15 16 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24 25 26 27 27 27 28 28 29 29 30 30 31 31 32 32 32 33 33 34 34 35 10 15 14 22 9 9 7 12 14 18 36 12 13 25 28 13 14 17 15 19 37 38 18 20 22 23 39 40 24 41 21 42 26 27 25 24 43 44 26 45 46 47 48 29 32 30 31 33 49 34 50 51 52 53 35 54 35 55 56 1 1 2 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 10 -1 1 28 29 32 1 1 16 20 22 18 7 40 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 56 6.3981 4.666 8.9962 11.5942 10.7282 5.5321 6.3981 4.666 10.7282 7.2641 3.8 5.5321 3.8 4.666 6.3981 8.1301 2.9061 7.2641 2.9061 8.1301 8.9962 8.9962 2 2 9.8622 9.8622 8.9962 7.2641 8.1301 8.9962 8.1301 6.3981 9.8622 8.9962 9.8622 6.3981 6.6101 7.0087 2.9132 7.2641 2.9132 7.5932 1.4643 1.4643 10.3991 8.3762 8.9962 9.6162 8.9962 7.5932 6.7081 5.8612 6.0881 10.3991 8.9962 10.3991 1 -3 -0.5 -2 -0.5 -1.5 -2 -0 -1.5 1.5 -1.5 -0.5 -0.5 -2 -0 -2 -2.0347 -1.5 0.0347 -3 -3.5 -1.5 -1.5208 -0.4792 -2 -3 -4.5 2.5 3 2.5 4 3 3 4.5 4 -2.62 -0.5826 0.1077 -2.6546 -0.88 0.6546 -3.31 -1.8329 -0.1671 -3.31 -4.5 -5.12 -4.5 1.88 4.31 3.5369 3.31 2.4631 2.69 5.12 4.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 8 11 11 11 13 17 19 23 29 29 30 31 33 34 12 14 12 13 13 14 17 19 23 24 24 30 31 33 34 35 35 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1030 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB800000000000000000000000000000000000000306081000000000000814000001E001C0000000C0CE1980633C082724000A903A77677048200012402003BA881B064D80A20BA80DD9184218860840098C9C71888808E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[(E)-(3-methyl-5-nitro-6-oxo-cyclohexa-2,4-dien-1-ylidene)methyl]amino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[(E)-(3-methyl-5-nitro-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]amino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]-4-quinazolinone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[(<I>E</I>)-(3-methyl-5-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-2-[[(<I>E</I>)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[(E)-(3-methyl-5-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[(E)-(3-methyl-5-nitro-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)methyl]amino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[(E)-(6-keto-3-methyl-5-nitro-cyclohexa-2,4-dien-1-ylidene)methyl]amino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H21N5O5/c1-16-12-19(24(31)22(13-16)30(33)34)14-26-29-23(27-21-11-7-6-10-20(21)25(29)32)15-35-28-17(2)18-8-4-3-5-9-18/h3-14,26H,15H2,1-2H3/b19-14+,28-17+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BCHDLLBSMMXSNM-MZIQRCLZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 471.15426879 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H21N5O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 471.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=CNN2C(=NC3=CC=CC=C3C2=O)CON=C(C)C4=CC=CC=C4)C(=O)C(=C1)[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C/C(=C\NN2C(=NC3=CC=CC=C3C2=O)CO/N=C(\C)/C4=CC=CC=C4)/C(=O)C(=C1)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 129 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 471.15426879 35 0 0 0 2 2 0 0 1 -1