PC-Compounds ::= { { id { id cid 56951737 }, 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 }, element { i, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26, 27 }, aid2 { 24, 15, 7, 8, 11, 9, 10, 12, 13, 15, 18, 13, 16, 9, 28, 29, 10, 30, 31, 32, 33, 34, 35, 13, 36, 37, 14, 38, 39, 40, 41, 42, 17, 17, 19, 20, 21, 22, 23, 43, 24, 44, 25, 45, 26, 46, 24, 47, 27, 48, 27, 49, 50 }, order { single, double, single, single, single, single, 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, double, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 55301, 10, -4 }, { 72622, 10, -4 }, { 72622, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 81282, 10, -4 }, { 63961, 10, -4 }, { 81282, 10, -4 }, { 72622, 10, -4 }, { 72622, 10, -4 }, { 63961, 10, -4 }, { 81282, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 46641, 10, -4 }, { 72622, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 89942, 10, -4 }, { 57856, 10, -4 }, { 61841, 10, -4 }, { 83402, 10, -4 }, { 87388, 10, -4 }, { 61841, 10, -4 }, { 57856, 10, -4 }, { 87388, 10, -4 }, { 83402, 10, -4 }, { 74742, 10, -4 }, { 78728, 10, -4 }, { 70501, 10, -4 }, { 66516, 10, -4 }, { 84382, 10, -4 }, { 86651, 10, -4 }, { 78182, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 67252, 10, -4 }, { 81282, 10, -4 }, { 23284, 10, -4 }, { 81282, 10, -4 }, { 95312, 10, -4 }, { 95312, 10, -4 } }, y { { -25242, 10, -4 }, { -35, 10, -1 }, { 5, 10, -1 }, { 25, 10, -1 }, { -2, 10, 0 }, { -5, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { -5, 10, -1 }, { 35, 10, -1 }, { -1, 10, 0 }, { 4, 10, 0 }, { -25, 10, -1 }, { -1, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { -4653, 10, -4 }, { -25347, 10, -4 }, { -35, 10, -1 }, { -2, 10, 0 }, { -9792, 10, -4 }, { -20208, 10, -4 }, { -4, 10, 0 }, { -25, 10, -1 }, { -35, 10, -1 }, { 11077, 10, -4 }, { 4174, 10, -4 }, { 4174, 10, -4 }, { 11077, 10, -4 }, { 25826, 10, -4 }, { 18923, 10, -4 }, { 18923, 10, -4 }, { 25826, 10, -4 }, { -10826, 10, -4 }, { -3923, 10, -4 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 34631, 10, -4 }, { 431, 10, -2 }, { 45369, 10, -4 }, { 1546, 10, -4 }, { -31546, 10, -4 }, { -381, 10, -2 }, { -138, 10, -2 }, { -6671, 10, -4 }, { -462, 10, -2 }, { -219, 10, -2 }, { -381, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 15, 16, 16, 17, 18, 18, 19, 20, 21, 22, 23, 25, 26 }, aid2 { 13, 15, 13, 16, 17, 17, 19, 20, 21, 22, 23, 24, 25, 26, 24, 27, 27 } } } } } }, 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 { 554, 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 4 }, { 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 4 }, { 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 '00000371E07BA0000002000000000000000000000000000000003C60 81000000000000814000001E00200000000C08C3980433C083000000A802277274008200012502 000988011864C808603AC0DD91942188608400C8C9C71888008E00000000000200000000000000 040000000000000000'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-ethylpiperazin-1-yl)methyl]-6-iodo-3-phenyl-quinazol in-4-one" }, { 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-ethyl-1-piperazinyl)methyl]-6-iodo-3-phenyl-4-quinaz olinone" }, { 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-ethylpiperazin-1-yl)methyl]-6-iodo-3-phenylquinazoli n-4-one" }, { 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-ethylpiperazin-1-yl)methyl]-6-iodo-3-phenylquinazoli n-4-one" }, { 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-ethylpiperazin-1-yl)methyl]-6-iodanyl-3-phenyl-quina zolin-4-one" }, { 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-ethylpiperazino)methyl]-6-iodo-3-phenyl-quinazolin-4 -one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C21H23IN4O/c1-2-24-10-12-25(13-11-24)15-20-23-19- 9-8-16(22)14-18(19)21(27)26(20)17-6-4-3-5-7-17/h3-9,14H,2,10-13,15H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BQXBVEVBDPPZSO-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 { 33, 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 "474.09166" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H23IN4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "474.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN1CCN(CC1)CC2=NC3=C(C=C(C=C3)I)C(=O)N2C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN1CCN(CC1)CC2=NC3=C(C=C(C=C3)I)C(=O)N2C4=CC=CC=C4" }, { 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 { 392, 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 "474.09166" } }, count { heavy-atom 27, 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 } } }