72322 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 8 8 8 8 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 5 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 12 13 13 14 15 15 16 16 17 18 20 20 21 22 23 23 24 24 18 23 19 23 17 24 21 24 6 7 12 8 25 26 9 13 10 27 28 10 15 16 12 14 17 29 14 30 20 18 31 19 32 21 19 22 33 22 34 35 36 37 38 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 1 1 1 1 1 1 2 2 2 1 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 5.574 4.0684 2.995 4.4403 2.918 2.008 3.7841 2 3.8001 2.9021 3.7841 2.918 4.6501 4.6501 4.752 2.8937 3.768 4.7688 3.8334 5.5601 4.666 5.5681 5.142 3.4096 1.8035 1.3964 1.39 1.7864 2.3811 5.187 5.2829 2.3556 6.0934 6.1062 5.018 5.7331 3.5337 2.8186 -3.5278 -4.4125 3.5673 4.4167 0.3368 -0.17 -0.1632 -1.2116 -1.2047 -1.7324 1.8368 1.3368 0.3368 1.3368 -1.7253 -2.8174 2.8783 -2.8102 -3.3599 1.8437 3.4061 2.8853 -4.5161 4.5161 0.4153 -0.2714 -1.1008 -1.7937 1.6468 0.0268 -1.405 -3.1253 1.5275 3.1932 -5.1235 -4.7033 5.1235 4.7033 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 9 9 10 11 11 11 13 14 15 16 17 18 20 21 7 12 13 10 15 16 12 14 17 14 20 18 19 21 19 22 22 1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 502 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A38000000000000000000000000000001224000003C7881000000000048B1F400001E00000000000C0CC19E073C8ED30C1400A0033467440082882031222008D8203EEC981D26E2C4B19BA4302A66C019CEE807B0D0F30EA0000100001840004000020000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.0<SUP>2,10</SUP>.0<SUP>4,8</SUP>.0<SUP>15,23</SUP>.0<SUP>16,20</SUP>]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XYHOBCMEDLZUMP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.09228293 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H14NO4+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C[N+]2=C(C=C3C=CC4=C(C3=C2)OCO4)C5=CC6=C(C=C51)OCO6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C[N+]2=C(C=C3C=CC4=C(C3=C2)OCO4)C5=CC6=C(C=C51)OCO6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 40.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.09228293 24 0 0 0 0 0 0 0 1 -1