65106 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 7 7 7 7 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 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 22 23 23 24 7 8 11 13 31 12 14 32 21 22 6 7 25 26 8 27 28 9 10 11 29 12 30 15 16 17 19 18 20 17 33 18 34 35 36 21 37 22 38 23 24 24 39 40 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 2 1 2 1 1 1 1 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 5.0052 3.5352 6.5404 5.0387 4.5046 5.5058 4.2032 5.8406 3.2356 6.8083 2.9677 7.108 2.9677 7.1415 2 8.0773 2 8.0773 3.269 6.8418 4.2367 5.8406 4.5381 5.5393 4.5669 3.8971 6.1095 5.4348 2.7971 7.2448 4.1552 5.9208 1.5066 8.5707 1.5066 8.5724 2.8329 7.2716 4.1731 5.9068 1.3527 -0.0167 -0.0167 -1.3862 2.955 2.955 1.9873 2.0208 1.7194 1.7194 0.7517 0.7852 -0.7852 -0.7517 0.4838 0.5173 -0.5173 -0.4838 -1.7194 -1.7194 -2.0208 -1.9873 -2.955 -2.955 3.5718 3.0789 3.096 3.5709 2.1578 2.1597 -0.0167 -0.0383 0.8592 0.8928 -0.8927 -0.8571 -2.16 -2.1662 -3.4562 -3.4543 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 3 3 4 4 7 8 9 10 11 12 13 13 14 14 15 16 19 20 7 8 11 13 12 14 21 22 9 10 11 12 15 16 17 19 18 20 17 18 21 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 403 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B8000000000000000000000000000000162C58B0000000000000000000001FE00001C0010000000080881160030C0B2C99000A001246244008280202102200899203064980820E2C0D1D1842408609000C8C8071080800000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,22,24-tetrahydroporphyrin IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,22,24-tetrahydroporphyrin IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,22,24-tetrahydroporphyrin IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,22,24-tetrahydroporphyrin IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,22,24-tetrahydroporphyrin IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,22,24-tetrahydroporphine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H16N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-6,9-12,22-23H,7-8H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UGADAJMDJZPKQX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 312.137496527 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H16N4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 312.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC2=NC1=CC3=CC=C(N3)C=C4C=CC(=N4)C=C5C=CC(=C2)N5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC2=NC1=CC3=CC=C(N3)C=C4C=CC(=N4)C=C5C=CC(=C2)N5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 57.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 312.137496527 24 0 0 0 0 0 0 0 1 -1