PC-Compounds ::= { { id { id cid 69085644 }, 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, 79, 80, 81, 82, 83 }, element { o, o, o, o, 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, 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, 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, 11, 11, 11, 12, 12, 12, 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, 27, 28, 29, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 37, 37, 39, 39, 39, 40, 40, 40, 41, 41, 41 }, aid2 { 18, 25, 28, 35, 26, 38, 39, 13, 16, 53, 19, 20, 23, 21, 22, 26, 23, 31, 26, 32, 68, 27, 31, 12, 13, 14, 42, 15, 43, 44, 45, 46, 17, 47, 48, 16, 49, 50, 51, 52, 18, 54, 55, 56, 57, 21, 58, 59, 22, 60, 61, 62, 63, 64, 65, 24, 27, 29, 28, 30, 30, 29, 66, 67, 69, 33, 34, 36, 70, 37, 71, 72, 73, 74, 38, 75, 38, 76, 40, 41, 77, 78, 79, 80, 81, 82, 83 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 14, 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, 79, 80, 81, 82, 83 }, conformers { { x { { 54641, 10, -4 }, { 54641, 10, -4 }, { 80381, 10, -4 }, { 97238, 10, -4 }, { 2866, 10, -3 }, { 89446, 10, -4 }, { 89214, 10, -4 }, { 98622, 10, -4 }, { 977, 10, -2 }, { 89561, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 80728, 10, -4 }, { 98047, 10, -4 }, { 80612, 10, -4 }, { 97932, 10, -4 }, { 89561, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 89099, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 98622, 10, -4 }, { 97585, 10, -4 }, { 106187, 10, -4 }, { 88867, 10, -4 }, { 45981, 10, -4 }, { 106071, 10, -4 }, { 88752, 10, -4 }, { 97354, 10, -4 }, { 10584, 10, -3 }, { 105724, 10, -4 }, { 114557, 10, -4 }, { 3732, 10, -3 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 2866, 10, -3 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 78675, 10, -4 }, { 7461, 10, -3 }, { 10414, 10, -3 }, { 100235, 10, -4 }, { 7452, 10, -3 }, { 78425, 10, -4 }, { 99985, 10, -4 }, { 10405, 10, -3 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 103105, 10, -4 }, { 103979, 10, -4 }, { 111592, 10, -4 }, { 83534, 10, -4 }, { 49081, 10, -4 }, { 40611, 10, -4 }, { 42881, 10, -4 }, { 111404, 10, -4 }, { 83347, 10, -4 }, { 100435, 10, -4 }, { 99525, 10, -4 }, { 105653, 10, -4 }, { 111924, 10, -4 }, { 117595, 10, -4 }, { 119962, 10, -4 }, { 11152, 10, -3 } }, y { { 3467, 10, -3 }, { 1467, 10, -3 }, { -30573, 10, -4 }, { -70771, 10, -4 }, { 7967, 10, -3 }, { 4324, 10, -4 }, { -15674, 10, -4 }, { 19462, 10, -4 }, { -30774, 10, -4 }, { 35017, 10, -4 }, { 6467, 10, -3 }, { 5967, 10, -3 }, { 7467, 10, -3 }, { 5967, 10, -3 }, { 6467, 10, -3 }, { 7467, 10, -3 }, { 4967, 10, -3 }, { 4467, 10, -3 }, { -575, 10, -4 }, { -776, 10, -4 }, { -10575, 10, -4 }, { -10775, 10, -4 }, { 14324, 10, -4 }, { 1967, 10, -3 }, { 2967, 10, -3 }, { -25674, 10, -4 }, { 2967, 10, -3 }, { 1967, 10, -3 }, { 1467, 10, -3 }, { 3467, 10, -3 }, { 29878, 10, -4 }, { -40773, 10, -4 }, { -45873, 10, -4 }, { -45672, 10, -4 }, { 1967, 10, -3 }, { -55872, 10, -4 }, { -55672, 10, -4 }, { -60772, 10, -4 }, { -75871, 10, -4 }, { -8587, 10, -3 }, { -70971, 10, -4 }, { 5847, 10, -3 }, { 54921, 10, -4 }, { 54921, 10, -4 }, { 73594, 10, -4 }, { 80496, 10, -4 }, { 58594, 10, -4 }, { 65496, 10, -4 }, { 65747, 10, -4 }, { 58844, 10, -4 }, { 80496, 10, -4 }, { 73594, 10, -4 }, { 8587, 10, -3 }, { 50747, 10, -4 }, { 43844, 10, -4 }, { 43594, 10, -4 }, { 50496, 10, -4 }, { 5275, 10, -4 }, { -1581, 10, -4 }, { -1923, 10, -4 }, { 5026, 10, -4 }, { -9428, 10, -4 }, { -16376, 10, -4 }, { -16625, 10, -4 }, { -9769, 10, -4 }, { 847, 10, -3 }, { 4087, 10, -3 }, { -27736, 10, -4 }, { 32999, 10, -4 }, { -42835, 10, -4 }, { -42511, 10, -4 }, { 2504, 10, -3 }, { 2277, 10, -3 }, { 14301, 10, -4 }, { -59034, 10, -4 }, { -5871, 10, -3 }, { -78908, 10, -4 }, { -85798, 10, -4 }, { -9207, 10, -3 }, { -85942, 10, -4 }, { -76376, 10, -4 }, { -67934, 10, -4 }, { -65566, 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, 11, 23, 24, 24, 25, 25, 27, 28, 32, 32, 33, 34, 36, 37 }, aid2 { 23, 31, 27, 31, 14, 24, 27, 29, 28, 30, 30, 29, 33, 34, 36, 37, 38, 38 } } } } } }, 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 { 789, 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 8 }, { 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 B1020000000000B1F400001E00100000000D1CE19E0637F6F7C81400A803266374008288293122 A009D8A03EEC988D6EA2C4F9DB963C2AEED61BCAE827B0D0330E20400102000240004080020400 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-isopropoxyphenyl)-4-[6-methoxy-7-[3-(3-piperidyl)prop oxy]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 "4-[6-methoxy-7-[3-(3-piperidinyl)propoxy]-4-quinazolinyl]- N-(4-propan-2-yloxyphenyl)-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 "4-[6-methoxy-7-(3-piperidin-3-ylpropoxy)quinazolin-4-yl]-< I>N-(4-propan-2-yloxyphenyl)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 "4-[6-methoxy-7-(3-piperidin-3-ylpropoxy)quinazolin-4-yl]-N -(4-propan-2-yloxyphenyl)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 "4-[6-methoxy-7-(3-piperidin-3-ylpropoxy)quinazolin-4-yl]-N -(4-propan-2-yloxyphenyl)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-isopropoxyphenyl)-4-[6-methoxy-7-[3-(3-piperidyl)prop oxy]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/C31H42N6O4/c1-22(2)41-25-10-8-24(9-11-25)35-31(38 )37-15-13-36(14-16-37)30-26-18-28(39-3)29(19-27(26)33-21-34-30)40-17-5-7-23-6- 4-12-32-20-23/h8-11,18-19,21-23,32H,4-7,12-17,20H2,1-3H3,(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 "XXGDYITUXFEQLH-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 { 44, 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 "562.32675384" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C31H42N6O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "562.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)OC1=CC=C(C=C1)NC(=O)N2CCN(CC2)C3=NC=NC4=CC(=C(C=C43)O C)OCCCC5CCCNC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)OC1=CC=C(C=C1)NC(=O)N2CCN(CC2)C3=NC=NC4=CC(=C(C=C43)O C)OCCCC5CCCNC5" }, { 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 { 101, 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 "562.32675384" } }, 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 } } }