PC-Compounds ::= { { id { id cid 44142450 }, 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 }, element { o, o, o, o, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 29, 29, 30, 31, 31, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 23, 33, 24, 34, 28, 35, 32, 36, 9, 10, 16, 30, 32, 8, 9, 13, 10, 12, 11, 14, 18, 19, 15, 37, 20, 21, 17, 38, 17, 22, 39, 40, 41, 42, 24, 43, 23, 44, 25, 45, 26, 46, 29, 30, 27, 27, 28, 47, 28, 48, 49, 31, 50, 51, 32, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 12592, 10, -3 }, { 12592, 10, -3 }, { 10251, 10, -3 }, { 2866, 10, -3 }, { 90084, 10, -4 }, { 3732, 10, -3 }, { 90084, 10, -4 }, { 80622, 10, -4 }, { 9592, 10, -3 }, { 80622, 10, -4 }, { 10592, 10, -3 }, { 71962, 10, -4 }, { 93191, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 93191, 10, -4 }, { 63301, 10, -4 }, { 11092, 10, -3 }, { 11092, 10, -3 }, { 102976, 10, -4 }, { 86512, 10, -4 }, { 54641, 10, -4 }, { 12092, 10, -3 }, { 12092, 10, -3 }, { 106082, 10, -4 }, { 89619, 10, -4 }, { 12592, 10, -3 }, { 99404, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 13592, 10, -3 }, { 13592, 10, -3 }, { 95832, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 87297, 10, -4 }, { 95117, 10, -4 }, { 99084, 10, -4 }, { 57932, 10, -4 }, { 10782, 10, -3 }, { 10782, 10, -3 }, { 107116, 10, -4 }, { 80445, 10, -4 }, { 112149, 10, -4 }, { 85478, 10, -4 }, { 13212, 10, -3 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 13592, 10, -3 }, { 14212, 10, -3 }, { 13592, 10, -3 }, { 13592, 10, -3 }, { 14212, 10, -3 }, { 13592, 10, -3 }, { 100447, 10, -4 }, { 91691, 10, -4 }, { 91217, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -659, 10, -4 }, { -353, 10, -2 }, { 28089, 10, -4 }, { 7021, 10, -4 }, { -26027, 10, -4 }, { -7979, 10, -4 }, { -9932, 10, -4 }, { -12979, 10, -4 }, { -17979, 10, -4 }, { -22979, 10, -4 }, { -17979, 10, -4 }, { -7979, 10, -4 }, { -427, 10, -4 }, { -27979, 10, -4 }, { -12979, 10, -4 }, { -35532, 10, -4 }, { -22979, 10, -4 }, { -2664, 10, -3 }, { -9319, 10, -4 }, { 1635, 10, -4 }, { 7016, 10, -4 }, { -7979, 10, -4 }, { -9319, 10, -4 }, { -2664, 10, -3 }, { 11141, 10, -4 }, { 16521, 10, -4 }, { -17979, 10, -4 }, { 18584, 10, -4 }, { 2021, 10, -4 }, { -12979, 10, -4 }, { 7021, 10, -4 }, { 2021, 10, -4 }, { -659, 10, -4 }, { -353, 10, -2 }, { 35532, 10, -4 }, { 2021, 10, -4 }, { -1779, 10, -4 }, { -34179, 10, -4 }, { -37458, 10, -4 }, { -41425, 10, -4 }, { -33606, 10, -4 }, { -26079, 10, -4 }, { -32009, 10, -4 }, { -395, 10, -3 }, { -2979, 10, -4 }, { 5738, 10, -4 }, { 12419, 10, -4 }, { 21136, 10, -4 }, { -17979, 10, -4 }, { 5121, 10, -4 }, { -19179, 10, -4 }, { 13221, 10, -4 }, { -6859, 10, -4 }, { -659, 10, -4 }, { 5541, 10, -4 }, { -415, 10, -2 }, { -353, 10, -2 }, { -291, 10, -2 }, { 39672, 10, -4 }, { 40146, 10, -4 }, { 31391, 10, -4 }, { 739, 10, -3 }, { -1079, 10, -4 }, { -3349, 10, -4 } }, 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, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 8, 8, 10, 11, 11, 12, 13, 13, 14, 15, 18, 19, 20, 21, 22, 22, 23, 24, 25, 26, 29, 31 }, aid2 { 9, 10, 30, 32, 8, 9, 10, 12, 14, 18, 19, 15, 20, 21, 17, 17, 24, 23, 25, 26, 29, 30, 27, 27, 28, 28, 31, 32 } } } } } }, 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 { 674, 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 5 }, { 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 7 }, { 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 '00000371E07B38000000000000000000000000000001600000003C60 C100000000005801FC00001E00000000000C0CC19E063EC6F30C1400A003346744008288203122 2008D8203E6C980C27E2C4B19B84302865C015C8E807B0F0FC0EA8000308000200005000061000 040000000000000000'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 "2-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-5-(6-methoxy-3 -pyridyl)-1-methyl-indole" }, { 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 "2-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-5-(6-methoxy-3 -pyridinyl)-1-methylindole" }, { 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 "2-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-5-(6-methoxypy ridin-3-yl)-1-methylindole" }, { 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 "2-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-5-(6-methoxypy ridin-3-yl)-1-methylindole" }, { 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 "2-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-5-(6-methoxypy ridin-3-yl)-1-methyl-indole" }, { 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 "2-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-5-(6-methoxy-3 -pyridyl)-1-methyl-indole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C30H28N2O4/c1-32-27-12-8-20(21-9-13-28(36-5)31-18 -21)16-26(27)29(19-6-10-23(33-2)11-7-19)30(32)22-14-24(34-3)17-25(15-22)35-4/h 6-18H,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IEFSAUKIIDJDJK-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 "480.20490738" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C30H28N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "480.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C2=C(C=C(C=C2)C3=CN=C(C=C3)OC)C(=C1C4=CC(=CC(=C4)OC)OC) C5=CC=C(C=C5)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C2=C(C=C(C=C2)C3=CN=C(C=C3)OC)C(=C1C4=CC(=CC(=C4)OC)OC) C5=CC=C(C=C5)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 { 547, 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 "480.20490738" } }, count { heavy-atom 36, 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 } } }