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2.2596 -0.958 4.1944 -4.9648 -5.7374 -5.5138 0.6751 5.7501 3.3934 4.2611 4.1355 3.5625 4.0356 -2.1575 2.6178 -6.7541 -7.3381 -6.684 4.8509 5.6455 1.0277 5.689 -3.9435 -1.3812 -2.2802 2.2238 6.7036 7.3389 6.7345 4.2303 1.5698 2.5798 3 3 3 3 8 8 8 8 8 8 3 8 8 3 8 8 3 3 8 8 8 8 8 8 8 3 8 8 8 3 8 8 8 8 8 8 8 8 8 8 11 12 13 14 17 17 18 18 21 22 23 24 25 26 27 28 29 33 34 34 35 37 41 42 42 44 45 46 47 48 51 52 52 54 57 58 59 61 63 64 15 16 1 2 21 27 22 28 24 25 24 35 37 25 38 40 5 7 41 47 38 40 45 46 51 45 54 57 56 9 59 58 61 56 60 63 60 64 65 65 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1880 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 00000371F07FC000000000000000000000000000000162C58B163060C1830000162C58015400001C00100000000E08C1180433C083C00000800224424000820000210200088880086488882022C09191842008689002C8C8271080C00F80000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-5,8b-bis[3-methyl-5-(3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-5,8b-bis[3-methyl-5-(3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-5,8<I>b</I>-bis[3-methyl-5-(3-methyl-1,2,3<I>a</I>,4-tetrahydropyrrolo[2,3-b]indol-8<I>b</I>-yl)-1,2,3<I>a</I>,4-tetrahydropyrrolo[2,3-b]indol-8<I>b</I>-yl]-1,2,3<I>a</I>,4-tetrahydropyrrolo[2,3-b]indole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-5,8b-bis[3-methyl-5-(3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-5,8b-bis[3-methyl-5-(3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-5,8b-bis[3-methyl-5-(3-methyl-1,2,3a,4-tetrahydropyrrol[2,3-b]indol-8b-yl)-1,2,3a,4-tetrahydropyrrol[2,3-b]indol-8b-yl]-1,2,3a,4-tetrahydropyrrol[2,3-b]indole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C55H62N10/c1-61-28-23-51(33-13-6-8-21-41(33)56-46(51)61)35-15-10-16-36-43(35)58-48-53(36,25-30-63(48)3)38-18-12-20-40-45(38)60-50-55(40,27-32-65(50)5)54-26-31-64(4)49(54)59-44-37(17-11-19-39(44)54)52-24-29-62(2)47(52)57-42-22-9-7-14-34(42)52/h6-22,46-50,56-60H,23-32H2,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DVJSMVZSIBHXAO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 9.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 862.51589202 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C55H62N10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 863.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC2(C1NC3=CC=CC=C32)C4=C5C(=CC=C4)C6(CCN(C6N5)C)C7=C8C(=CC=C7)C9(CCN(C9N8)C)C12CCN(C1NC1=C(C=CC=C21)C12CCN(C1NC1=CC=CC=C21)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC2(C1NC3=CC=CC=C32)C4=C5C(=CC=C4)C6(CCN(C6N5)C)C7=C8C(=CC=C7)C9(CCN(C9N8)C)C12CCN(C1NC1=C(C=CC=C21)C12CCN(C1NC1=CC=CC=C21)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 76.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 862.51589202 65 10 0 10 0 0 0 0 1 -1