PC-Compounds ::= { { id { id cid 1870014 }, 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 }, element { cl, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 25, 25, 27, 27, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 33, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 24, 23, 35, 26, 33, 31, 37, 34, 38, 10, 11, 14, 12, 13, 15, 14, 21, 17, 21, 12, 39, 40, 13, 41, 42, 43, 44, 45, 46, 16, 18, 19, 17, 20, 22, 24, 47, 25, 48, 23, 49, 27, 26, 50, 26, 28, 28, 51, 29, 30, 52, 31, 53, 32, 54, 34, 34, 55, 36, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, order { 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, double, single, single, double, double, single, single, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, double, single, single, single, 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 }, conformers { { x { { 4666, 10, -3 }, { 2868, 10, -3 }, { 2868, 10, -3 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 46381, 10, -4 }, { 72641, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 3732, 10, -3 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 28718, 10, -4 }, { 98622, 10, -4 }, { 2, 10, 0 }, { 20077, 10, -4 }, { 115942, 10, -4 }, { 107282, 10, -4 }, { 532, 10, -2 }, { 49215, 10, -4 }, { 78747, 10, -4 }, { 74762, 10, -4 }, { 49215, 10, -4 }, { 532, 10, -2 }, { 74762, 10, -4 }, { 78747, 10, -4 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 7801, 10, -3 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 75932, 10, -4 }, { 89962, 10, -4 }, { 3482, 10, -3 }, { 30861, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 23198, 10, -4 }, { 1472, 10, -3 }, { 16956, 10, -4 }, { 119042, 10, -4 }, { 121312, 10, -4 }, { 112842, 10, -4 }, { 113482, 10, -4 }, { 107282, 10, -4 }, { 101082, 10, -4 } }, y { { -525, 10, -2 }, { 7258, 10, -4 }, { 27742, 10, -4 }, { 225, 10, -2 }, { 425, 10, -2 }, { -25, 10, -2 }, { -225, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { 75, 10, -2 }, { -325, 10, -2 }, { 125, 10, -2 }, { 225, 10, -2 }, { -375, 10, -2 }, { -375, 10, -2 }, { 7153, 10, -4 }, { 225, 10, -2 }, { 27847, 10, -4 }, { 12292, 10, -4 }, { -475, 10, -2 }, { -475, 10, -2 }, { 22708, 10, -4 }, { 275, 10, -2 }, { -525, 10, -2 }, { 225, 10, -2 }, { 375, 10, -2 }, { 275, 10, -2 }, { 425, 10, -2 }, { 37741, 10, -4 }, { 375, 10, -2 }, { 12225, 10, -4 }, { 42775, 10, -4 }, { 275, 10, -2 }, { 525, 10, -2 }, { -1674, 10, -4 }, { -8577, 10, -4 }, { -8577, 10, -4 }, { -1674, 10, -4 }, { -16423, 10, -4 }, { -23326, 10, -4 }, { -23326, 10, -4 }, { -16423, 10, -4 }, { -344, 10, -2 }, { -344, 10, -2 }, { 954, 10, -4 }, { 34046, 10, -4 }, { -506, 10, -2 }, { -587, 10, -2 }, { 163, 10, -2 }, { 406, 10, -2 }, { 487, 10, -2 }, { 36641, 10, -4 }, { 43559, 10, -4 }, { 17606, 10, -4 }, { 15304, 10, -4 }, { 6844, 10, -4 }, { 48132, 10, -4 }, { 45895, 10, -4 }, { 37417, 10, -4 }, { 22131, 10, -4 }, { 306, 10, -2 }, { 32869, 10, -4 }, { 525, 10, -2 }, { 587, 10, -2 }, { 525, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 14, 15, 15, 16, 16, 17, 18, 19, 20, 22, 23, 24, 25, 27, 27, 29, 30, 31, 32 }, aid2 { 14, 21, 17, 21, 16, 18, 19, 17, 20, 22, 24, 25, 23, 26, 26, 28, 28, 29, 30, 31, 32, 34, 34 } } } } } }, 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 { 729, 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 8 }, { 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 0 }, { 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 8 }, { 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 '00000371E07BB8000400000000000000000000000000000000003C78 C1020000000000B1F400001E02000000000C0EE19F2633F6F7081400A003266264008288292127 A00998203EEE988D6EA2C5FBDB963C2AEEC01BCAE827B0D0130E20400102020240004080020404 048000000000000000'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-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxypheny l)-7-ethoxy-6-methoxy-quinazoline" }, { 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-[4-(3-chlorophenyl)-1-piperazinyl]-2-(3,4-dimethoxypheny l)-7-ethoxy-6-methoxyquinazoline" }, { 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-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxypheny l)-7-ethoxy-6-methoxyquinazoline" }, { 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-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxypheny l)-7-ethoxy-6-methoxyquinazoline" }, { 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-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxypheny l)-7-ethoxy-6-methoxy-quinazoline" }, { 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-[4-(3-chlorophenyl)piperazino]-2-(3,4-dimethoxyphenyl)-7 -ethoxy-6-methoxy-quinazoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C29H31ClN4O4/c1-5-38-27-18-23-22(17-26(27)37-4)29 (32-28(31-23)19-9-10-24(35-2)25(15-19)36-3)34-13-11-33(12-14-34)21-8-6-7-20(30 )16-21/h6-10,15-18H,5,11-14H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZUNKCHVQMNZRCC-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 { 61, 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 "534.2033832" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C29H31ClN4O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "535.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=C(C=C2C(=C1)N=C(N=C2N3CCN(CC3)C4=CC(=CC=C4)Cl)C5=CC( =C(C=C5)OC)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=C(C=C2C(=C1)N=C(N=C2N3CCN(CC3)C4=CC(=CC=C4)Cl)C5=CC( =C(C=C5)OC)OC)OC" }, { 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 { 692, 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 "534.2033832" } }, count { heavy-atom 38, 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 } } }