4351083 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 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 4 -1 6 -1 11 1 12 1 1 1 2 3 4 5 6 7 8 8 8 9 9 9 10 10 11 12 13 13 14 14 15 16 16 18 18 19 19 20 20 21 21 22 23 23 25 26 26 27 27 28 28 29 29 30 30 15 24 17 25 11 11 12 12 10 13 17 13 14 33 25 34 24 31 15 32 16 18 19 17 20 21 35 23 36 22 37 22 38 39 24 40 26 27 28 29 41 30 42 31 43 31 44 1 1 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 13 8 9 15 32 3 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 6.5026 4.666 5.5321 8.882 7.2997 9.8622 10.7282 5.5321 4.666 6.3981 7.8875 9.8622 5.5321 3.8 6.3981 3.8 4.666 2.9061 7.3116 2.9061 2 2 7.9808 7.4808 6.3981 7.2641 7.2641 8.1301 8.1301 8.9962 8.9962 5.5321 4.666 6.935 2.9132 7.4405 2.9132 1.4643 1.4643 8.5974 6.7272 8.1301 8.1301 9.5331 -2.532 1.4625 1.9625 -3.758 -4.4625 4.4625 2.9625 -0.0375 -1.5375 0.4625 -3.6535 3.4625 -1.0375 -1.0375 -1.5375 -0.0375 0.4625 -1.5722 -1.1308 0.4972 -1.0583 -0.0167 -1.8739 -2.7399 1.4625 1.9625 2.9625 1.4625 3.4625 1.9625 2.9625 -1.6575 -2.1575 0.1525 -2.1921 -0.5243 1.1171 -1.3704 0.2954 -1.8091 3.2725 0.8425 4.0825 1.6525 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 13 14 14 15 16 18 19 20 21 23 26 26 27 28 29 30 15 24 15 16 18 19 20 21 23 22 22 24 27 28 29 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 730 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07BB8000000000000000000000000000001200000003C6080000000000000B1D000001E001C0000000C0CC1980431C482F244408902A55253008208002D22003EA8818E6CCA8E263AC4F5BB8F39A8FCD713D8E9E7BC99029E08000000000200001000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-nitro-N-[2-(5-nitro-2-furyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-nitro-N-[2-(5-nitro-2-furanyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-nitro-<I>N</I>-[2-(5-nitrofuran-2-yl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-nitro-N-[2-(5-nitrofuran-2-yl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-nitro-N-[2-(5-nitrofuran-2-yl)-4-oxidanylidene-1,2-dihydroquinazolin-3-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-keto-2-(5-nitro-2-furyl)-1,2-dihydroquinazolin-3-yl]-4-nitro-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H13N5O7/c25-18(11-5-7-12(8-6-11)23(27)28)21-22-17(15-9-10-16(31-15)24(29)30)20-14-4-2-1-3-13(14)19(22)26/h1-10,17,20H,(H,21,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NKKHNXJKSMMIIF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.08149777 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H13N5O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=O)N(C(N2)C3=CC=C(O3)[N+](=O)[O-])NC(=O)C4=CC=C(C=C4)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=O)N(C(N2)C3=CC=C(O3)[N+](=O)[O-])NC(=O)C4=CC=C(C=C4)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 166 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.08149777 31 1 0 1 0 0 0 0 1 -1