176408 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 8 7 7 7 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 1 1 1 2 2 2 3 3 3 4 5 5 6 6 7 8 8 8 9 9 9 10 11 11 12 12 12 14 16 16 17 18 18 19 19 20 21 21 22 22 23 23 24 25 25 26 20 26 4 9 10 7 13 15 14 10 15 13 17 17 15 34 35 12 27 28 11 13 14 16 29 30 31 18 19 20 21 32 22 33 23 24 36 24 37 25 38 39 26 40 41 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 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 41 9.3937 4.889 7.5673 4.3054 6.7012 6.9104 8.3043 8.4333 4.5783 5.8352 5.8352 3.5998 6.7012 4.889 7.5673 3.2892 7.8992 2.3107 3.957 8.3992 2 3.6464 7.9924 2.6678 8.7356 9.6016 5.1922 4.5989 2.986 3.5793 4.6964 1.8966 4.5637 8.4333 8.9702 1.3933 4.0604 7.386 2.4752 8.6708 10.168 -3.1902 0.66 -0.6447 -0.1447 0.8553 -2.1166 -1.3118 0.8553 1.6105 0.3553 -0.6447 1.8167 -1.1447 -0.9495 0.3553 2.7673 -2.2196 2.9735 3.5116 -3.0856 3.924 4.4621 -3.9992 4.6683 -4.6683 -4.1683 1.6979 2.2302 1.7294 1.1971 -1.5388 2.512 3.3837 1.4753 0.5453 4.0519 4.9236 -4.1281 5.2576 -5.2849 -4.4205 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 1 1 2 2 3 3 3 4 5 5 6 6 7 10 11 11 16 16 18 19 20 21 22 23 25 20 26 4 10 7 13 15 14 10 15 13 17 17 11 13 14 18 19 21 22 23 24 24 25 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 488 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 1 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 00000371C07BA000000000000000000000000000000162C480003C400000000000005801FE00001E00180000000C04E19B063DB4DE481440AA02BA77E404928C2B27A0A01DD821AE4CD88E2EB2C4FD7B87BD28FCC813D8A9A79891820E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2-furyl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2-furanyl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(furan-2-yl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.0<SUP>2,6</SUP>]dodeca-1(9),2,4,7,11-pentaen-7-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(furan-2-yl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(furan-2-yl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(2-furyl)-10-phenethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H15N7O/c19-18-22-16-13(11-20-24(16)9-8-12-5-2-1-3-6-12)17-21-15(23-25(17)18)14-7-4-10-26-14/h1-7,10-11H,8-9H2,(H2,19,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UTLPKQYUXOEJIL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 345.13380813 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H15N7O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 345.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CCN2C3=C(C=N2)C4=NC(=NN4C(=N3)N)C5=CC=CO5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CCN2C3=C(C=N2)C4=NC(=NN4C(=N3)N)C5=CC=CO5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 100 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 345.13380813 26 0 0 0 0 0 0 0 1 -1