108107 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 17 8 7 7 7 7 7 7 7 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 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 18 18 19 19 20 21 22 16 15 16 27 11 15 14 22 17 21 15 31 32 17 33 34 21 35 36 11 12 13 23 24 18 25 19 26 16 17 20 28 20 29 30 22 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 2 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 6.3301 3.732 5.4641 4.5981 5.4641 3.732 6.3301 2.866 4.5981 3.732 4.5981 2.866 3.732 4.5981 5.4641 4.5981 3.732 2 2.866 2 4.5981 5.4641 5.2087 4.8101 2.866 4.269 6.001 1.4631 2.866 1.4631 6.3301 6.8671 2.3291 2.866 4.0611 5.135 -3.345 0.155 0.155 1.655 -1.845 -2.845 1.655 -1.345 -4.345 3.155 2.655 2.655 4.155 -1.345 1.155 -0.345 -1.845 3.155 4.655 4.155 -3.345 -2.845 2.5473 3.2376 2.035 4.465 -0.155 2.845 5.275 4.465 2.275 1.345 -1.655 -0.725 -4.655 -4.655 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 10 10 12 13 14 18 19 21 14 22 17 21 12 13 18 19 17 20 20 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 413 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073A0000400000000000000000000000000000000003C400000000000000001C000001E02100000000C0AC19E2431B092C81000A8032772740082802D271020099801A054C888606AC0D931D42088608102C888671080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloro-pyrazine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-diamino-N-[amino-(phenylmethyl)iminomethyl]-6-chloro-2-pyrazinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-diamino-<I>N</I>-(<I>N</I>&apos;-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-bis(azanyl)-6-chloranyl-N-[N'-(phenylmethyl)carbamimidoyl]pyrazine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-diamino-N-(N'-benzylamidino)-6-chloro-pyrazinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H14ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KXDROGADUISDGY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.0948358 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H14ClN7O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.75 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CN=C(N)NC(=O)C2=C(N=C(C(=N2)Cl)N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CN=C(N)NC(=O)C2=C(N=C(C(=N2)Cl)N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 145 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.0948358 22 0 0 0 0 0 0 0 1 -1