76773005 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 82 7 7 7 7 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 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 39 40 41 42 43 8 38 9 39 10 40 11 41 12 42 13 43 9 14 15 11 16 17 13 18 19 20 26 21 27 22 28 23 29 24 30 25 31 21 44 45 23 46 47 25 48 49 32 50 33 51 34 52 35 53 36 54 37 55 38 56 39 57 40 58 41 59 42 60 43 61 62 63 64 65 66 67 1 2 1 2 1 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 10.0815 1.4418 3.1857 9.0178 10.7617 10.7617 9.0178 2.3358 3.2018 9.9117 10.7778 10.7778 9.9117 2.3358 4.0678 9.9117 11.6438 11.6438 9.9117 3.2018 4.0678 10.7778 11.6438 11.6438 10.7778 1.4418 4.9778 9.0178 12.5538 12.5538 9.0178 0.5357 4.9858 8.1117 12.5618 12.5618 8.1117 0.5357 4.0838 8.1117 11.6597 11.6597 8.1117 3.2018 4.6047 10.7778 12.1807 12.1807 10.7778 1.449 5.5111 9.025 13.0871 13.0871 9.025 0 5.524 7.576 13.0999 13.0999 7.576 0 4.0814 7.576 11.6574 11.6574 7.576 0 7.4198 8.4266 12.1502 13.1571 6.2612 5.2543 6.8851 7.3851 11.6156 12.1156 5.2197 4.7197 5.8851 6.8851 10.6156 11.6156 4.7197 3.7197 5.3851 5.8851 10.1156 10.6156 3.7197 3.2197 5.3504 7.392 10.0809 12.1224 5.2265 3.185 5.8643 8.4336 10.5948 13.164 6.2681 3.6988 6.9059 8.9544 11.6364 13.6848 6.7889 4.7405 4.7651 5.5751 9.4956 10.3056 3.4097 2.5997 4.7305 7.0758 9.461 11.8062 4.9103 2.565 5.5522 8.7415 10.2827 13.472 6.576 3.3868 7.218 9.5744 11.9485 14.3048 7.4089 5.0526 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 8 8 8 8 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 22 24 26 27 28 29 30 31 32 33 34 35 36 37 8 38 9 39 10 40 11 41 12 42 13 43 9 14 15 11 16 17 13 18 19 20 26 21 27 22 28 23 29 24 30 25 31 21 23 25 32 33 34 35 36 37 38 39 40 41 42 43 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 183 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07F80000000000000000000400000000000000000003C78F162C000000000B1FE00001C00000000000C08C11E043CC0F2081000A0033467440082802431122008D8203874980860E2C09191942008608000C8C8071080C00E40000040000200208000008000040040000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/3C12H8N2.Pb/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h3*1-8H; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LVAWMWYPNOVRIJ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 748.18290 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C36H24N6Pb Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.08.13 748 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.[Pb] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.[Pb] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 77.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 748.18290 43 0 0 0 0 0 0 0 4 -1