PC-Compounds ::= { { id { id cid 67502169 }, 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, 61 }, element { o, o, n, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32 }, aid2 { 13, 14, 29, 8, 9, 12, 17, 21, 49, 20, 22, 53, 21, 26, 29, 60, 61, 10, 33, 34, 11, 35, 36, 11, 37, 38, 39, 40, 13, 41, 42, 43, 44, 15, 16, 18, 45, 19, 46, 18, 19, 47, 48, 23, 24, 23, 25, 50, 51, 52, 26, 29, 27, 28, 54, 30, 55, 31, 56, 32, 57, 32, 58, 59 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single } }, 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, 61 }, conformers { { x { { 68671, 10, -4 }, { 3403, 10, -3 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 87036, 10, -4 }, { 95127, 10, -4 }, { 96818, 10, -4 }, { 101818, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 80836, 10, -4 }, { 86388, 10, -4 }, { 100142, 10, -4 }, { 92027, 10, -4 }, { 94902, 10, -4 }, { 102482, 10, -4 }, { 106834, 10, -4 }, { 105967, 10, -4 }, { 71225, 10, -4 }, { 7521, 10, -3 }, { 83437, 10, -4 }, { 79451, 10, -4 }, { 827, 10, -2 }, { 54641, 10, -4 }, { 827, 10, -2 }, { 54641, 10, -4 }, { 7404, 10, -3 }, { 62131, 10, -4 }, { 66116, 10, -4 }, { 6538, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 7404, 10, -3 }, { 45981, 10, -4 }, { 7404, 10, -3 }, { 6001, 10, -3 }, { 2, 10, 0 }, { 25369, 10, -4 } }, y { { -36488, 10, -4 }, { 33512, 10, -4 }, { -56488, 10, -4 }, { 3512, 10, -4 }, { 33512, 10, -4 }, { 3512, 10, -4 }, { 18512, 10, -4 }, { -66433, 10, -4 }, { -5242, 10, -3 }, { -68512, 10, -4 }, { -59852, 10, -4 }, { -51488, 10, -4 }, { -41488, 10, -4 }, { -26488, 10, -4 }, { -21488, 10, -4 }, { -21488, 10, -4 }, { -6488, 10, -4 }, { -11488, 10, -4 }, { -11488, 10, -4 }, { 23512, 10, -4 }, { 8512, 10, -4 }, { 38512, 10, -4 }, { 18512, 10, -4 }, { 18512, 10, -4 }, { 48512, 10, -4 }, { 8512, 10, -4 }, { 53512, 10, -4 }, { 53512, 10, -4 }, { 23512, 10, -4 }, { 63512, 10, -4 }, { 63512, 10, -4 }, { 68512, 10, -4 }, { -66433, 10, -4 }, { -72599, 10, -4 }, { -48776, 10, -4 }, { -47051, 10, -4 }, { -74409, 10, -4 }, { -71034, 10, -4 }, { -63496, 10, -4 }, { -55244, 10, -4 }, { -50411, 10, -4 }, { -57314, 10, -4 }, { -42564, 10, -4 }, { -35662, 10, -4 }, { -24588, 10, -4 }, { -24588, 10, -4 }, { -8388, 10, -4 }, { -8388, 10, -4 }, { 6612, 10, -4 }, { 32686, 10, -4 }, { 39589, 10, -4 }, { 21612, 10, -4 }, { 36612, 10, -4 }, { 5412, 10, -4 }, { 50412, 10, -4 }, { 50412, 10, -4 }, { 66612, 10, -4 }, { 66612, 10, -4 }, { 74712, 10, -4 }, { 21612, 10, -4 }, { 12312, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 14, 14, 15, 16, 17, 17, 20, 20, 21, 24, 25, 25, 27, 28, 30, 31 }, aid2 { 21, 26, 15, 16, 18, 19, 18, 19, 23, 24, 23, 26, 27, 28, 30, 31, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 557, 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 "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 10 }, { 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 "2021.10.14" }, value binary '00000371E07BB0000000000000000000000000000001600000003C60 8000000000000001D000001E00100000000C0CE19A063DF693C81400A802377774008288293522 2009D8A13E6CD88E267AC4FDDB873DA8ECD013D8E9E7B8C1000E00400000000000000080000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(benzylamino)-6-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyri dine-3-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(phenylmethyl)amino]-6-[4-[2-(1-pyrrolidinyl)ethoxy]ani lino]-3-pyridinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(benzylamino)-6-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyri dine-3-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(benzylamino)-6-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyri dine-3-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(phenylmethyl)amino]-6-[[4-(2-pyrrolidin-1-ylethoxy)phe nyl]amino]pyridine-3-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(benzylamino)-6-[4-(2-pyrrolidinoethoxy)anilino]nicotina mide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H29N5O2/c26-25(31)22-18-28-24(16-23(22)27-17-1 9-6-2-1-3-7-19)29-20-8-10-21(11-9-20)32-15-14-30-12-4-5-13-30/h1-3,6-11,16,18H ,4-5,12-15,17H2,(H2,26,31)(H2,27,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WZXFTODZKVFYAZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 41, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "431.23212518" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H29N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "431.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCN(C1)CCOC2=CC=C(C=C2)NC3=NC=C(C(=C3)NCC4=CC=CC=C4)C(=O )N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCN(C1)CCOC2=CC=C(C=C2)NC3=NC=C(C(=C3)NCC4=CC=CC=C4)C(=O )N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 925, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "431.23212518" } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }