14381365 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 19 19 19 20 20 20 21 21 22 24 24 25 25 29 30 30 30 23 29 26 27 29 23 27 45 28 8 9 11 13 10 12 14 10 15 19 16 20 17 24 31 18 24 32 21 23 33 22 23 34 17 25 35 18 25 36 18 37 38 21 26 39 22 26 40 22 41 42 27 43 28 44 30 46 47 48 1 1 2 2 2 1 1 1 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 8 9 11 13 3 1 8 7 10 12 14 3 1 9 7 10 15 19 3 1 10 8 9 16 20 3 1 11 7 17 24 31 3 1 12 8 18 24 32 3 1 13 7 21 23 33 3 1 14 8 22 23 34 3 1 15 9 17 25 35 3 1 16 10 18 25 36 3 1 17 11 15 18 37 3 1 18 12 16 17 38 3 1 19 9 21 26 39 3 1 20 10 22 26 40 3 1 21 13 19 22 41 3 1 22 14 20 21 42 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 45 46 47 48 3.732 10.3151 6.094 2.8696 4.3907 9.8495 6.9602 6.2531 7.6673 6.9602 7.4138 5.3685 7.4368 4.8331 8.5519 6.5066 8.3955 5.5249 9.0872 6.4836 8.9259 4.9945 4.5993 5.2555 8.6648 9.3211 5.3655 9.2572 2.8672 2 7.3216 4.7543 7.3096 4.2223 9.1661 6.5988 8.8339 5.0865 9.6981 6.6108 9.3643 4.5561 4.6355 9.242 3.8979 2.3087 1.4623 1.6913 0.0217 0.4099 -2.1646 -1.4804 -1.4297 2.1646 -0.6854 0.0217 0.0217 0.7288 -1.57 0.4753 -2.1054 0.4983 -0.4319 1.6134 -1.4136 1.457 -0.4549 2.1488 -1.944 1.9874 -0.4762 -0.5098 0.5533 0.5196 -1.4797 1.359 -0.4804 0.0176 -2.1831 0.5594 -2.7122 0.6043 -0.516 2.2265 -1.852 1.8954 -0.5609 2.7556 -2.3824 2.4258 -0.5094 0.3267 -1.806 0.5552 0.3263 -0.5201 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 12 15 16 24 24 23 23 25 25 15 17 26 26 19 21 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1240 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371E07B3800000000000000000000000000600183060C1800000000058B183000000000001E00100000000F0C818000020802C004001804819018000000000000000000010000010080120080000E000004140080000998CDF0DF80000000000000008000040000200001A0000D000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (12-cyano-7,21-dioxo-6-azadodecacyclo[11.9.0.01,16.02,11.02,20.03,9.03,16.04,19.05,17.08,15.010,14.018,22]docosan-5-yl) acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid (12-cyano-7,21-dioxo-6-azadodecacyclo[11.9.0.01,16.02,11.02,20.03,9.03,16.04,19.05,17.08,15.010,14.018,22]docosan-5-yl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (12-cyano-7,21-dioxo-6-azadodecacyclo[11.9.0.0<SUP>1,16</SUP>.0<SUP>2,11</SUP>.0<SUP>2,20</SUP>.0<SUP>3,9</SUP>.0<SUP>3,16</SUP>.0<SUP>4,19</SUP>.0<SUP>5,17</SUP>.0<SUP>8,15</SUP>.0<SUP>10,14</SUP>.0<SUP>18,22</SUP>]docosan-5-yl) acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (12-cyano-7,21-dioxo-6-azadodecacyclo[11.9.0.01,16.02,11.02,20.03,9.03,16.04,19.05,17.08,15.010,14.018,22]docosan-5-yl) acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [12-cyano-7,21-bis(oxidanylidene)-6-azadodecacyclo[11.9.0.01,16.02,11.02,20.03,9.03,16.04,19.05,17.08,15.010,14.018,22]docosan-5-yl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid (12-cyano-7,21-diketo-6-azadodecacyclo[11.9.0.01,16.02,11.02,20.03,9.03,16.04,19.05,17.08,15.010,14.018,22]docosan-5-yl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H18N2O4/c1-3(27)30-24-17-7-8-15-16(28)14(7)20-10-4(2-25)11-6-5(10)12-9(19(29)26-24)13(6)23(18(8)24,21(11,15)20)22(12,17)20/h4-15,17-18H,1H3,(H,26,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PBFLCNYMGYAURF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.12665706 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H18N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OC12C3C4C5C1C67C38C9C1C(C6C9C(=O)N2)C2C73C5C(=O)C4C38C1C2C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OC12C3C4C5C1C67C38C9C1C(C6C9C(=O)N2)C2C73C5C(=O)C4C38C1C2C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 96.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.12665706 30 16 0 16 0 0 0 0 1 -1