2762612 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 8 8 8 8 8 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 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 1 1 1 1 1 1 1 1 1 4 -1 6 1 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 26 27 27 27 28 28 29 29 30 31 32 33 33 34 34 35 35 36 36 37 37 38 14 15 39 70 39 40 40 8 18 20 9 19 21 10 12 11 13 14 16 15 17 26 31 27 32 22 23 24 41 42 25 43 44 24 45 46 25 47 48 28 49 50 29 51 52 30 31 30 32 53 54 55 56 28 57 58 29 59 60 61 62 63 64 33 65 66 34 35 37 39 36 67 38 40 38 68 69 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 4.9174 7.9133 6.2789 11.0451 10.1618 2.9787 6.7095 3.9531 6.6934 3.9615 5.8274 4.8928 7.5594 4.9094 5.8274 2.9961 4.9174 2 5.8114 3.0156 7.5866 5.8114 6.6934 2.0087 4.9094 4.8898 8.4189 3.9611 8.4323 6.7095 5.8282 7.5594 7.5812 7.5928 8.4414 9.3132 8.4645 9.3247 7.2617 10.1734 2.6061 3.4043 4.7129 4.3057 1.7864 1.39 5.4141 6.2124 2.8187 2.402 7.2045 7.9992 1.3971 1.8042 4.2993 4.6958 5.5003 5.1051 9.0305 8.6278 4.3661 3.5711 8.657 9.0409 6.3687 8.0964 8.4342 8.4717 9.8652 8.5226 -0.6237 3.603 3.0294 0.8608 -0.6291 2.6034 -3.6721 2.0308 -2.6306 0.9458 -2.1306 2.5733 -2.1306 0.4179 -1.1306 0.3583 -2.6374 2.0383 -4.1998 3.6812 -4.1348 0.9387 -0.6306 0.9082 -3.679 3.6517 -2.6254 4.1998 -3.617 0.4109 2.0236 -1.1306 0.9009 1.9008 0.3909 0.8809 2.3908 1.8808 2.8444 0.3709 -0.1238 -0.1084 -2.0521 -2.7388 2.6204 1.9275 -4.6758 -4.6727 4.2691 3.5919 -4.6231 -4.5976 1.0096 0.3229 -3.5682 -4.2611 3.5432 4.2331 -2.7272 -2.0416 4.6693 4.6818 -4.1948 -3.4985 2.3273 -0.8206 -0.2291 3.0107 2.1846 3.4882 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 12 13 14 15 22 23 33 33 34 35 36 37 10 12 11 13 14 15 31 32 22 23 31 32 34 35 37 36 38 38 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1200 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371E07F38000000000000000000000000000000000000003C7881020000000000B14000001E00000800000C0CC1980430CE83000600A80324F24C008208002520000888012C4CD80C2632C4B59B867928E6C019C8F98798D8F38EE8000202001A0000D000040400340000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-carboxy-3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-carboxy-3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-carboxy-3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.1<SUP>5,9</SUP>.0<SUP>2,17</SUP>.0<SUP>4,15</SUP>.0<SUP>23,27</SUP>.0<SUP>13,28</SUP>]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-carboxy-3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-carboxy-3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-carboxy-3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C33H30N2O5/c36-32(37)20-9-10-21(33(38)39)24(17-20)27-25-15-18-5-1-11-34-13-3-7-22(28(18)34)30(25)40-31-23-8-4-14-35-12-2-6-19(29(23)35)16-26(27)31/h9-10,15-17H,1-8,11-14H2,(H-,36,37,38,39) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WQZIDRAQTRIQDX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 534.21547206 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C33H30N2O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 534.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C6CCC[N+]7=C6C(=CC5=C3C8=C(C=CC(=C8)C(=O)[O-])C(=O)O)CCC7 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C6CCC[N+]7=C6C(=CC5=C3C8=C(C=CC(=C8)C(=O)[O-])C(=O)O)CCC7 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 92.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 534.21547206 40 0 0 0 0 0 0 0 1 -1