PC-Compounds ::= { { id { id cid 44143056 }, atoms { aid { 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 }, element { o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 6, 11, 7, 8, 16, 10, 21, 22, 9, 16, 13, 20, 44, 10, 12, 29, 9, 14, 17, 18, 30, 13, 31, 32, 14, 15, 19, 33, 34, 15, 35, 36, 37, 38, 39, 40, 41, 42, 43, 45, 46, 47, 23, 48, 49, 50, 51, 52, 53, 54, 55, 24, 25, 26, 56, 27, 57, 28, 58, 28, 59, 60 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 10, bottom 12, below 29, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 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 }, conformers { { x { { 3732, 10, -3 }, { 72764, 10, -4 }, { 2866, 10, -3 }, { 72764, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 7587, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 786, 10, -2 }, { 85655, 10, -4 }, { 69192, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 4269, 10, -3 }, { 69803, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 848, 10, -2 }, { 84377, 10, -4 }, { 91722, 10, -4 }, { 86934, 10, -4 }, { 64577, 10, -4 }, { 65051, 10, -4 }, { 73806, 10, -4 }, { 6001, 10, -3 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3422, 10, -3 }, { 4269, 10, -3 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 } }, y { { -175, 10, -2 }, { -15547, 10, -4 }, { -425, 10, -2 }, { 547, 10, -4 }, { 125, 10, -2 }, { -275, 10, -2 }, { -125, 10, -2 }, { -25053, 10, -4 }, { -25, 10, -2 }, { -325, 10, -2 }, { -125, 10, -2 }, { -325, 10, -2 }, { 25, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { -27115, 10, -4 }, { -32496, 10, -4 }, { -425, 10, -2 }, { 175, 10, -2 }, { -475, 10, -2 }, { -475, 10, -2 }, { 275, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { 425, 10, -2 }, { 425, 10, -2 }, { 475, 10, -2 }, { -244, 10, -2 }, { -23774, 10, -4 }, { -26674, 10, -4 }, { -33577, 10, -4 }, { -33577, 10, -4 }, { -26674, 10, -4 }, { -237, 10, -2 }, { 6, 10, -2 }, { -75, 10, -2 }, { -33182, 10, -4 }, { -28393, 10, -4 }, { -21048, 10, -4 }, { -28355, 10, -4 }, { -3711, 10, -3 }, { -36636, 10, -4 }, { 156, 10, -2 }, { -425, 10, -2 }, { -487, 10, -2 }, { -425, 10, -2 }, { 18577, 10, -4 }, { 11674, 10, -4 }, { -42131, 10, -4 }, { -506, 10, -2 }, { -52869, 10, -4 }, { -52869, 10, -4 }, { -506, 10, -2 }, { -42131, 10, -4 }, { 294, 10, -2 }, { 294, 10, -2 }, { 456, 10, -2 }, { 456, 10, -2 }, { 537, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 6, 7, 7, 9, 11, 11, 13, 23, 23, 24, 25, 26, 27 }, aid2 { 7, 16, 9, 16, 12, 9, 14, 13, 14, 15, 15, 24, 25, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 452, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371F07BA0000000000000000000000000000001600000003060 0000000000005801F400001E00100000000C3CE19E0637D6B7CC1400A0032463640082882D3132 A009D8A03E7C988E6EA2C4F9DB973C28EED01BD8E827B0D0030E00400002040000200080000408 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-benzyl-6-[1-[(dimethylamino)methyl]propoxy]-1-isopropyl- benzimidazol-4-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-[1-(dimethylamino)butan-2-yloxy]-N-(phenylmethyl)-1-prop an-2-yl-4-benzimidazolamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-benzyl-6-[1-(dimethylamino)butan-2-yloxy]-1-propa n-2-ylbenzimidazol-4-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-benzyl-6-[1-(dimethylamino)butan-2-yloxy]-1-propan-2-ylb enzimidazol-4-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-[1-(dimethylamino)butan-2-yloxy]-N-(phenylmethyl)-1-prop an-2-yl-benzimidazol-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[7-(benzylamino)-3-isopropyl-benzimidazol-5-yl]oxybutyl- dimethyl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H32N4O/c1-6-19(15-26(4)5)28-20-12-21(24-14-18- 10-8-7-9-11-18)23-22(13-20)27(16-25-23)17(2)3/h7-13,16-17,19,24H,6,14-15H2,1-5 H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YHLSWJLBOMKEOE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 46, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "380.25761166" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H32N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "380.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(CN(C)C)OC1=CC(=C2C(=C1)N(C=N2)C(C)C)NCC3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(CN(C)C)OC1=CC(=C2C(=C1)N(C=N2)C(C)C)NCC3=CC=CC=C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 423, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "380.25761166" } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }