PC-Compounds ::= { { id { id cid 69872771 }, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, element { o, o, o, o, n, n, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 28, 29, 30, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 40, 40, 40 }, aid2 { 18, 25, 29, 33, 27, 36, 40, 12, 16, 53, 19, 20, 23, 21, 22, 27, 23, 31, 27, 32, 66, 28, 31, 41, 13, 17, 42, 14, 43, 44, 15, 45, 46, 16, 47, 48, 49, 50, 18, 51, 52, 54, 55, 21, 56, 57, 22, 58, 59, 60, 61, 62, 63, 24, 26, 28, 26, 29, 64, 30, 30, 65, 67, 34, 35, 36, 68, 69, 37, 70, 38, 71, 72, 73, 39, 74, 39, 75, 41, 76, 77, 78 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, triple, 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, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 5, top 13, bottom 17, below 42, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { 63301, 10, -4 }, { 63301, 10, -4 }, { 89041, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 98106, 10, -4 }, { 97875, 10, -4 }, { 107282, 10, -4 }, { 106361, 10, -4 }, { 98222, 10, -4 }, { 105783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 89388, 10, -4 }, { 106708, 10, -4 }, { 89273, 10, -4 }, { 106592, 10, -4 }, { 98222, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 97759, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 107282, 10, -4 }, { 106245, 10, -4 }, { 63301, 10, -4 }, { 97528, 10, -4 }, { 114847, 10, -4 }, { 54641, 10, -4 }, { 97412, 10, -4 }, { 114731, 10, -4 }, { 106014, 10, -4 }, { 45981, 10, -4 }, { 105898, 10, -4 }, { 3732, 10, -3 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 2866, 10, -3 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 87335, 10, -4 }, { 8327, 10, -3 }, { 112801, 10, -4 }, { 108895, 10, -4 }, { 8318, 10, -3 }, { 87085, 10, -4 }, { 108645, 10, -4 }, { 11271, 10, -3 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 111766, 10, -4 }, { 112639, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 92194, 10, -4 }, { 120252, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 92007, 10, -4 }, { 120065, 10, -4 }, { 49081, 10, -4 }, { 40611, 10, -4 }, { 42881, 10, -4 } }, y { { 2272, 10, -3 }, { 4272, 10, -3 }, { -22523, 10, -4 }, { 6772, 10, -3 }, { 2272, 10, -3 }, { 12374, 10, -4 }, { -7624, 10, -4 }, { 27512, 10, -4 }, { -22724, 10, -4 }, { 43067, 10, -4 }, { -7272, 10, -3 }, { 2772, 10, -3 }, { 3772, 10, -3 }, { 4272, 10, -3 }, { 3772, 10, -3 }, { 2772, 10, -3 }, { 2272, 10, -3 }, { 2772, 10, -3 }, { 7475, 10, -4 }, { 7274, 10, -4 }, { -2525, 10, -4 }, { -2725, 10, -4 }, { 22374, 10, -4 }, { 2772, 10, -3 }, { 2772, 10, -3 }, { 2272, 10, -3 }, { -17624, 10, -4 }, { 3772, 10, -3 }, { 3772, 10, -3 }, { 4272, 10, -3 }, { 37928, 10, -4 }, { -32723, 10, -4 }, { 5272, 10, -3 }, { -37622, 10, -4 }, { -37823, 10, -4 }, { 5772, 10, -3 }, { -47622, 10, -4 }, { -47822, 10, -4 }, { -52722, 10, -4 }, { 7272, 10, -3 }, { -62721, 10, -4 }, { 2152, 10, -3 }, { 36644, 10, -4 }, { 43546, 10, -4 }, { 4747, 10, -3 }, { 4747, 10, -3 }, { 43546, 10, -4 }, { 36644, 10, -4 }, { 28797, 10, -4 }, { 21894, 10, -4 }, { 17971, 10, -4 }, { 17971, 10, -4 }, { 1652, 10, -3 }, { 3247, 10, -3 }, { 3247, 10, -3 }, { 13325, 10, -4 }, { 6469, 10, -4 }, { 6127, 10, -4 }, { 13076, 10, -4 }, { -1377, 10, -4 }, { -8326, 10, -4 }, { -8575, 10, -4 }, { -1719, 10, -4 }, { 1652, 10, -3 }, { 4892, 10, -3 }, { -19686, 10, -4 }, { 41049, 10, -4 }, { 51644, 10, -4 }, { 58546, 10, -4 }, { -3446, 10, -3 }, { -34785, 10, -4 }, { 58797, 10, -4 }, { 51894, 10, -4 }, { -50659, 10, -4 }, { -50984, 10, -4 }, { 7809, 10, -3 }, { 7582, 10, -3 }, { 67351, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 10, 10, 12, 23, 24, 24, 25, 25, 28, 29, 32, 32, 34, 35, 37, 38 }, aid2 { 23, 31, 28, 31, 17, 24, 26, 28, 26, 29, 30, 30, 34, 35, 37, 38, 39, 39 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 855, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 10 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07BB8000000000000000000000000000000000000003C78 B1020000000000B1F400001E00100000000C2CE19E0637F6F7C81400B80726637400A288293122 A009D8A03EEC988DEEA2C4F9DB963C2AEED61BCAE82FB0D0330E28400102000240005080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-cyanophenyl)-4-[7-(2-methoxyethoxy)-6-[2-(2-piperidyl )ethoxy]quinazolin-4-yl]piperazine-1-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-cyanophenyl)-4-[7-(2-methoxyethoxy)-6-[2-(2-piperidin yl)ethoxy]-4-quinazolinyl]-1-piperazinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-cyanophenyl)-4-[7-(2-methoxyethoxy)-6-(2-piper idin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-cyanophenyl)-4-[7-(2-methoxyethoxy)-6-(2-piperidin-2- ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-cyanophenyl)-4-[7-(2-methoxyethoxy)-6-(2-piperidin-2- ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-cyanophenyl)-4-[7-(2-methoxyethoxy)-6-[2-(2-piperidyl )ethoxy]quinazolin-4-yl]piperazine-1-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C30H37N7O4/c1-39-16-17-41-28-19-26-25(18-27(28)40 -15-9-23-4-2-3-10-32-23)29(34-21-33-26)36-11-13-37(14-12-36)30(38)35-24-7-5-22 (20-31)6-8-24/h5-8,18-19,21,23,32H,2-4,9-17H2,1H3,(H,35,38)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZDMRYVCCQXVOKR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "559.29070269" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C30H37N7O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "559.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COCCOC1=C(C=C2C(=C1)N=CN=C2N3CCN(CC3)C(=O)NC4=CC=C(C=C4)C# N)OCCC5CCCCN5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COCCOC1=C(C=C2C(=C1)N=CN=C2N3CCN(CC3)C(=O)NC4=CC=C(C=C4)C# N)OCCC5CCCCN5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 125, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "559.29070269" } }, count { heavy-atom 41, 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 } } }