60140986 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 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 8 8 7 7 7 7 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 29 -1 32 -1 1 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 23 23 24 24 25 25 26 26 27 28 29 30 30 30 31 31 32 32 33 34 34 35 36 36 37 37 38 38 39 39 40 40 41 42 42 43 43 44 45 46 2 29 32 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 29 39 29 40 27 33 28 35 45 46 30 31 47 48 33 34 35 36 37 38 49 42 43 50 41 51 41 52 45 53 46 54 55 44 56 44 57 58 59 60 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 2 1 2 1 1 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 39 23 53 45 27 59 1 1 40 24 54 46 28 60 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 18.9187 18.276 17.2911 16.6484 15.6636 15.0208 14.036 13.3932 12.4084 11.7656 10.7808 10.138 9.1532 8.5104 7.5256 6.8828 5.898 5.2552 4.2704 3.6276 2.6428 2 18.9187 20.7981 20.3584 19.3584 19.3584 20.3584 19.8584 20.7981 21.2981 18.4187 21.1245 22.2713 18.5924 17.4455 21.912 23.0744 18.4187 21.2981 22.8935 17.8049 16.6425 16.8233 18.5924 21.1245 21.4014 20.8342 22.3719 17.3449 21.7973 23.6562 17.8082 21.9087 23.3669 17.9196 16.0607 16.3499 18.0555 21.6614 2.0787 1.3127 1.4863 0.7203 0.8939 0.1279 0.3015 -0.4645 -0.2909 -1.0569 -0.8833 -1.6493 -1.4757 -2.2417 -2.0681 -2.8341 -2.6605 -3.4265 -3.2529 -4.0189 -3.8453 -4.6113 1.3947 2.0787 -1.099 4.5723 -1.099 4.5723 1.7367 1.3947 0.5286 2.9447 -0.4562 0.8999 3.9295 2.5734 -1.1379 0.2366 0.5286 2.9447 -0.7892 4.6113 3.2368 4.2626 -0.4562 3.9295 1.5376 2.0136 1.5117 1.9616 -1.7472 0.4509 0.6363 2.8371 -1.1896 5.2206 3.0225 4.663 -0.7662 4.2395 8 8 8 8 8 8 8 8 8 8 8 8 31 31 32 32 33 34 35 36 37 38 42 43 33 34 35 36 37 38 42 43 41 41 44 44 -2 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 662 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07BB000000000000200000000000000000000000000304000000000000040010000001E00080000000C08E1980630C880000400820224464000820800200200088800006488182022809191A0200064C00108C807B0C0A00E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(Z)-2-[[(3Z)-7H-5,1,2-benzoxadiazonin-6-id-6-yl]oxy]vinyl]-phenyl-diazene;yttrium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(Z)-2-[[(3Z)-7H-5,1,2-benzoxadiazonin-6-id-6-yl]oxy]ethenyl]-phenyldiazene;yttrium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(<I>Z</I>)-2-[[(3<I>Z</I>)-7<I>H</I>-5,1,2-benzoxadiazonin-6-id-6-yl]oxy]ethenyl]-phenyldiazene;yttrium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(Z)-2-[[(3Z)-7H-5,1,2-benzoxadiazonin-6-id-6-yl]oxy]ethenyl]-phenyldiazene;yttrium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(Z)-2-[[(3Z)-7H-5,1,2-benzoxadiazonin-6-id-6-yl]oxy]ethenyl]-phenyl-diazene;yttrium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(Z)-2-[[(3Z)-7H-5,1,2-benzoxadiazonin-6-id-6-yl]oxy]vinyl]-phenyl-diazene;yttrium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H14N4O2.22Y/c1-2-7-16(8-3-1)21-19-10-12-23-18-14-15-6-4-5-9-17(15)22-20-11-13-24-18;;;;;;;;;;;;;;;;;;;;;;/h1-7,9-13H,14H2;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;;;;;;;;;;;;;;;;;;/b12-10-,13-11-,21-19?,22-20?;;;;;;;;;;;;;;;;;;;;;; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SQXXNICGASXJNE-IBXGFJENSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2274.04012 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H14N4O2Y22-2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2274.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C-](OC=CN=NC2=CC=CC=C21)OC=CN=NC3=CC=CC=[C-]3.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C-](O/C=C\N=NC2=CC=CC=C21)O/C=C\N=NC3=CC=CC=[C-]3.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 67.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2274.04012 46 0 0 0 2 2 0 0 23 -1