PC-Compounds ::= { { id { id cid 22692818 }, 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 }, element { cl, 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, 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, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 25, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 24, 16, 27, 23, 28, 26, 29, 9, 10, 13, 11, 12, 14, 13, 24, 18, 24, 11, 30, 31, 12, 32, 33, 34, 35, 36, 37, 15, 16, 17, 18, 19, 20, 21, 38, 22, 23, 39, 25, 40, 25, 41, 26, 42, 26, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, order { 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, double, single, double, double, single, single, double, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 81282, 10, -4 }, { 45799, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63465, 10, -4 }, { 63233, 10, -4 }, { 72641, 10, -4 }, { 6358, 10, -3 }, { 54747, 10, -4 }, { 72067, 10, -4 }, { 54632, 10, -4 }, { 71951, 10, -4 }, { 6358, 10, -3 }, { 63118, 10, -4 }, { 54641, 10, -4 }, { 544, 10, -2 }, { 7172, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54285, 10, -4 }, { 71604, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 72641, 10, -4 }, { 62887, 10, -4 }, { 3732, 10, -3 }, { 37081, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 52694, 10, -4 }, { 4863, 10, -3 }, { 7816, 10, -3 }, { 74254, 10, -4 }, { 48539, 10, -4 }, { 52444, 10, -4 }, { 74004, 10, -4 }, { 78069, 10, -4 }, { 77125, 10, -4 }, { 45981, 10, -4 }, { 4888, 10, -3 }, { 76937, 10, -4 }, { 45981, 10, -4 }, { 62815, 10, -4 }, { 34043, 10, -4 }, { 31676, 10, -4 }, { 40119, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 } }, y { { 35413, 10, -4 }, { -24972, 10, -4 }, { 15171, 10, -4 }, { 35171, 10, -4 }, { 4825, 10, -4 }, { -15173, 10, -4 }, { 19963, 10, -4 }, { 35518, 10, -4 }, { -74, 10, -4 }, { -274, 10, -4 }, { -10074, 10, -4 }, { -10274, 10, -4 }, { 14825, 10, -4 }, { -25173, 10, -4 }, { 20171, 10, -4 }, { -30072, 10, -4 }, { -30272, 10, -4 }, { 30171, 10, -4 }, { 15171, 10, -4 }, { -40072, 10, -4 }, { -40272, 10, -4 }, { 35171, 10, -4 }, { 20171, 10, -4 }, { 3038, 10, -3 }, { -45171, 10, -4 }, { 30171, 10, -4 }, { -29872, 10, -4 }, { 20171, 10, -4 }, { 45171, 10, -4 }, { 5776, 10, -4 }, { -108, 10, -3 }, { -1422, 10, -4 }, { 5527, 10, -4 }, { -8926, 10, -4 }, { -15875, 10, -4 }, { -16124, 10, -4 }, { -9268, 10, -4 }, { -27235, 10, -4 }, { 8971, 10, -4 }, { -43109, 10, -4 }, { -43434, 10, -4 }, { 41371, 10, -4 }, { -51371, 10, -4 }, { -24467, 10, -4 }, { -3291, 10, -3 }, { -35277, 10, -4 }, { 25541, 10, -4 }, { 23271, 10, -4 }, { 14802, 10, -4 }, { 45171, 10, -4 }, { 51371, 10, -4 }, { 45171, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 13, 14, 14, 15, 15, 16, 17, 18, 19, 20, 21, 22, 23 }, aid2 { 13, 24, 18, 24, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 25, 26, 26 } } } } } }, 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 { 522, 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 7 }, { 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 0 }, { 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 5 }, { 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 '00000371E07BB0000400000000000000000000000000000000003C78 81000000000000B1F400001E02000000000C0CC19E0633F6F7081400A003266264008288292122 A00998203FEC988F6EA2C4F9DB95342A6EC01BDAE827B0D0130E20400102000250004080020400 04A000000000000000'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-chloro-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-y l]quinazoline" }, { 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-chloro-6,7-dimethoxy-4-[4-(2-methoxyphenyl)-1-piperaziny l]quinazoline" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-chloro-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-y l]quinazoline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-chloro-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-y l]quinazoline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-chloranyl-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin- 1-yl]quinazoline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-chloro-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazino]qu inazoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C21H23ClN4O3/c1-27-17-7-5-4-6-16(17)25-8-10-26(11 -9-25)20-14-12-18(28-2)19(29-3)13-15(14)23-21(22)24-20/h4-7,12-13H,8-11H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LFOQLGVFUPBYQA-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 { 45, 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 "414.1458683" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H23ClN4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "414.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)Cl" }, { 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 { 6, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "414.1458683" } }, count { heavy-atom 29, 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 } } }