15944971 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 35 16 8 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 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 4 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 9 10 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 30 31 31 32 11 17 18 10 11 14 6 8 10 9 12 8 9 13 15 16 18 12 33 19 20 17 23 21 34 22 35 24 25 21 36 22 37 38 39 26 40 27 41 28 29 27 42 43 30 44 31 45 32 46 32 47 48 1 1 2 1 2 1 1 1 2 1 2 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 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 4.2864 3.9342 5.457 4.591 3.725 2.859 2.5271 3.5158 2.122 4.591 3.725 2.859 2.0906 5.328 4.1365 1.1212 4.9229 5.457 2.692 1.0915 3.7219 0.6199 6.3561 5.5178 6.457 6.9705 6.5485 6.957 6.957 7.957 7.957 8.457 2.322 4.7524 0.8031 2.4371 0.7554 4.0878 0 6.6022 5.2586 7.5869 6.9106 6.647 6.647 8.267 8.267 9.077 0 8.9148 4.943 7.443 5.943 6.443 4.8681 4.9712 5.7759 6.443 7.943 7.443 3.9292 8.1101 4.1424 5.7445 9.0179 5.943 3.0863 3.9946 3.1936 4.8778 7.9869 9.8654 5.943 8.8204 9.766 6.809 5.077 6.809 5.077 5.943 7.753 4.2138 6.2766 2.5211 3.4736 2.6931 4.8884 7.4178 10.4286 8.7538 10.2693 7.346 4.54 7.346 4.54 5.943 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 4 5 5 6 7 7 7 8 9 11 13 13 14 14 15 16 17 19 20 23 24 25 25 26 28 29 30 31 11 17 10 11 14 6 10 12 8 9 13 15 16 12 19 20 17 23 21 22 24 21 22 26 27 28 29 27 30 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 703 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A20004010000000000000000000000001E20000003C60C1820000000078C1FE00001E04000000000C0C81DE0030C1F30C1808AC03A472440083F0A0670A3848983DB064D80820F2E095B1842108608000E8C9871888C08E80000200001001000000040000200201000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 phenyl(11-thia-4-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)methanone;bromide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 phenyl(11-thia-4-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)methanone;bromide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 phenyl(11-thia-4-azoniahexacyclo[13.7.1.0<SUP>2,14</SUP>.0<SUP>4,12</SUP>.0<SUP>5,10</SUP>.0<SUP>19,23</SUP>]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)methanone;bromide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 phenyl(11-thia-4-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)methanone;bromide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 phenyl(11-thia-4-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)methanone;bromide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 phenyl(11-thia-4-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)methanone;bromide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H16NOS.BrH/c30-28(18-8-2-1-3-9-18)27-26-20-13-7-11-17-10-6-12-19(25(17)20)21(26)16-24-29(27)22-14-4-5-15-23(22)31-24;/h1-16H;1H/q+1;/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HJFAOSUMJYNIBB-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 493.01360 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H16BrNOS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 494.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(=O)C2=C3C4=CC=CC5=C4C(=CC=C5)C3=CC6=[N+]2C7=CC=CC=C7S6.[Br-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(=O)C2=C3C4=CC=CC5=C4C(=CC=C5)C3=CC6=[N+]2C7=CC=CC=C7S6.[Br-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 493.01360 32 0 0 0 0 0 0 0 2 -1