PC-Compounds ::= { { id { id cid 69518948 }, 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 }, element { cl, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 26, 27, 27, 28, 29, 30, 30, 31, 32, 32, 33, 34, 34, 36, 37, 37, 37, 38, 38, 39, 39, 39, 40, 40, 40 }, aid2 { 26, 19, 23, 35, 37, 33, 39, 38, 40, 12, 13, 16, 14, 15, 17, 25, 29, 56, 29, 36, 31, 36, 14, 41, 42, 15, 43, 44, 45, 46, 47, 48, 18, 49, 50, 19, 20, 21, 22, 24, 23, 51, 26, 52, 27, 53, 25, 25, 54, 28, 28, 55, 57, 30, 31, 32, 34, 33, 58, 35, 35, 59, 60, 38, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 114672, 10, -4 }, { 106764, 10, -4 }, { 71894, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 123736, 10, -4 }, { 106532, 10, -4 }, { 72125, 10, -4 }, { 81301, 10, -4 }, { 72241, 10, -4 }, { 123852, 10, -4 }, { 115019, 10, -4 }, { 11525, 10, -3 }, { 106417, 10, -4 }, { 132338, 10, -4 }, { 97931, 10, -4 }, { 132222, 10, -4 }, { 98046, 10, -4 }, { 89213, 10, -4 }, { 123505, 10, -4 }, { 140824, 10, -4 }, { 80611, 10, -4 }, { 89444, 10, -4 }, { 80727, 10, -4 }, { 123389, 10, -4 }, { 140709, 10, -4 }, { 131991, 10, -4 }, { 72241, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 81301, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 129945, 10, -4 }, { 12604, 10, -3 }, { 110979, 10, -4 }, { 118949, 10, -4 }, { 11929, 10, -3 }, { 11132, 10, -3 }, { 100324, 10, -4 }, { 104229, 10, -4 }, { 138431, 10, -4 }, { 134526, 10, -4 }, { 89141, 10, -4 }, { 118172, 10, -4 }, { 146229, 10, -4 }, { 89516, 10, -4 }, { 146042, 10, -4 }, { 6672, 10, -3 }, { 131919, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 86659, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -62821, 10, -4 }, { 2275, 10, -4 }, { -17323, 10, -4 }, { 33021, 10, -4 }, { 13021, 10, -4 }, { 58021, 10, -4 }, { -27924, 10, -4 }, { -17724, 10, -4 }, { 2675, 10, -4 }, { 17813, 10, -4 }, { 33368, 10, -4 }, { -17924, 10, -4 }, { -32823, 10, -4 }, { -12824, 10, -4 }, { -27723, 10, -4 }, { -33023, 10, -4 }, { -12624, 10, -4 }, { -43023, 10, -4 }, { -2625, 10, -4 }, { -17524, 10, -4 }, { -47922, 10, -4 }, { -48122, 10, -4 }, { -12424, 10, -4 }, { 2475, 10, -4 }, { -2424, 10, -4 }, { -57922, 10, -4 }, { -58122, 10, -4 }, { -63021, 10, -4 }, { 12675, 10, -4 }, { 18021, 10, -4 }, { 28021, 10, -4 }, { 13021, 10, -4 }, { 18021, 10, -4 }, { 33021, 10, -4 }, { 28021, 10, -4 }, { 28229, 10, -4 }, { 43021, 10, -4 }, { 48021, 10, -4 }, { 3021, 10, -4 }, { 63021, 10, -4 }, { -19071, 10, -4 }, { -12123, 10, -4 }, { -37526, 10, -4 }, { -37618, 10, -4 }, { -8121, 10, -4 }, { -8029, 10, -4 }, { -26576, 10, -4 }, { -33524, 10, -4 }, { -3417, 10, -3 }, { -27222, 10, -4 }, { -23723, 10, -4 }, { -4476, 10, -3 }, { -45085, 10, -4 }, { 8675, 10, -4 }, { -61284, 10, -4 }, { -362, 10, -4 }, { -69221, 10, -4 }, { 6821, 10, -4 }, { 39221, 10, -4 }, { 3135, 10, -3 }, { 41945, 10, -4 }, { 48847, 10, -4 }, { 49098, 10, -4 }, { 42195, 10, -4 }, { 3021, 10, -4 }, { -3179, 10, -4 }, { 3021, 10, -4 }, { 68391, 10, -4 }, { 66121, 10, -4 }, { 57652, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 18, 18, 21, 22, 26, 27, 29, 30, 30, 31, 32, 33, 34 }, aid2 { 29, 36, 31, 36, 21, 22, 26, 27, 28, 28, 30, 31, 32, 34, 33, 35, 35 } } } } } }, 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 { 955, 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 10 }, { 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 1 }, { 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 '00000371E07BB8000400000000000000000000000000000000003C78 81020000000000B1F400001E02100000000C0EE19E2637F6F7C81400A803A67364008288293127 A009D820BEEED88D6EA2C5FBFB963C2AEEC01BCAE9E7B0D0130E20400122000240004080024400 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 "2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-5-[[6-methoxy -7-(2-methoxyethoxy)quinazolin-4-yl]amino]-1,4-benzoquinone" }, { 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 "2-[4-[(3-chlorophenyl)methyl]-1-piperazinyl]-5-[[6-methoxy -7-(2-methoxyethoxy)-4-quinazolinyl]amino]cyclohexa-2,5-diene-1,4-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-5-[[6-methoxy -7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-5-[[6-methoxy -7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-5-[[6-methoxy -7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-(3-chlorobenzyl)piperazino]-5-[[6-methoxy-7-(2-methox yethoxy)quinazolin-4-yl]amino]-p-benzoquinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C29H30ClN5O5/c1-38-10-11-40-28-15-22-21(13-27(28) 39-2)29(32-18-31-22)33-23-14-26(37)24(16-25(23)36)35-8-6-34(7-9-35)17-19-4-3-5 -20(30)12-19/h3-5,12-16,18H,6-11,17H2,1-2H3,(H,31,32,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LZHRVOXGOBKULU-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 { 38, 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 "563.1935468" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C29H30ClN5O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "564.0" }, { 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=C2NC3=CC(=O)C(=CC3=O)N4CCN(CC4)CC 5=CC(=CC=C5)Cl)OC" }, { 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=C2NC3=CC(=O)C(=CC3=O)N4CCN(CC4)CC 5=CC(=CC=C5)Cl)OC" }, { 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 { 106, 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 "563.1935468" } }, count { heavy-atom 40, 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 } } }