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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 6.506 6.3496 7.4937 5.3592 7.6528 6.506 6.506 4.7731 4.8496 8.188 8.188 7.2406 7.9477 4.5484 4.5484 8.4637 8.4637 5.6951 5.6951 7.3169 7.3169 3.6773 3.6773 9.2328 9.2583 6.0218 6.0218 7.0667 7.0157 2.8386 2.8386 10.1249 10.1759 5.4994 5.547 7.5891 7.5347 2 2 11.0425 11.068 6.0218 6.066 7.0667 7.0598 5.7972 7.7752 7.7224 6.9029 8.4677 8.3379 2.8386 2.8386 10.1098 10.191 4.8794 4.9272 8.2091 8.1545 1.4631 1.4631 11.5718 11.6124 5.7118 5.7698 7.3767 7.3835 0.0314 1.0191 -0.125 0.0314 0.0314 -1.1154 1.1782 -1.5741 1.7643 -1.6251 1.7898 1.4731 0.766 -0.7795 0.8423 -0.7795 0.8423 -1.9263 1.9891 -1.9263 1.9891 -0.4528 0.5156 -0.5038 0.5411 -2.6189 2.7072 -2.6189 2.6817 -0.9371 0.9998 -1.0483 1.0414 -3.5238 3.5807 -3.5238 3.5297 -0.4528 0.5156 -0.5479 0.4969 -4.4287 4.4287 -4.4287 4.4032 1.3006 -0.6775 1.8633 1.9931 0.4283 1.2478 -1.5571 1.6198 -1.6681 1.6612 -3.5238 3.5966 -3.5238 3.5138 -0.7628 0.8256 -0.8709 0.7938 -4.9656 4.9734 -4.9656 4.932 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 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 14 15 16 17 22 22 23 24 24 25 26 26 27 27 28 29 30 31 32 33 34 35 36 37 38 40 42 43 14 15 16 17 18 20 19 21 14 18 15 19 16 20 17 21 22 23 24 25 23 30 31 25 32 33 28 34 29 35 36 37 38 39 40 41 42 43 44 45 39 41 44 45 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1030 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371E07FF000000002000000000000000000000162C488103060C182000000005881F400001E00000800000C00A19A0231B0D2081200A002226264008280292100200998202044988930E2C09991842008608002C9C8271080800E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethylene glycol;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;titanium(2+) IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethane-1,2-diol;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;titanium(2+) IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethane-1,2-diol;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.1<SUP>3,10</SUP>.1<SUP>12,19</SUP>.1<SUP>21,28</SUP>.0<SUP>4,9</SUP>.0<SUP>13,18</SUP>.0<SUP>22,27</SUP>.0<SUP>31,36</SUP>]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;titanium(2+) IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethane-1,2-diol;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;titanium(2+) IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethane-1,2-diol;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;titanium(2+) IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethylene glycol;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;titanium(2+) InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H16N8.C2H6O2.Ti/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;3-1-2-4;/h1-16H;3-4H,1-2H2;/q-2;;+2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QEPNQSWENWJKIP-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 622.1345127 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H22N8O2Ti Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 622.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C([N-]5)N=C7C8=CC=CC=C8C(=N7)N=C2[N-]3)C9=CC=CC=C94.C(CO)O.[Ti+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C([N-]5)N=C7C8=CC=CC=C8C(=N7)N=C2[N-]3)C9=CC=CC=C94.C(CO)O.[Ti+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 117 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 622.1345127 45 0 0 0 0 0 0 0 3 -1