PC-Compounds ::= { { id { id cid 70002478 }, 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 }, element { o, o, o, 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, 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, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 23, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30, 31, 31, 32, 32, 34, 35, 35, 36, 36, 37 }, aid2 { 14, 16, 17, 30, 33, 12, 13, 15, 19, 29, 22, 33, 58, 26, 33, 60, 22, 29, 10, 11, 14, 38, 12, 39, 40, 13, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 17, 18, 21, 19, 52, 20, 21, 22, 53, 24, 26, 54, 55, 25, 28, 27, 31, 56, 57, 32, 35, 34, 59, 62, 64, 65, 66, 36, 61, 34, 63, 67, 37, 68, 37, 69, 70 }, order { single, single, single, single, double, single, single, single, single, double, 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, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, 70 }, conformers { { x { { 54641, 10, -4 }, { 54641, 10, -4 }, { 106765, 10, -4 }, { 2866, 10, -3 }, { 89561, 10, -4 }, { 89446, 10, -4 }, { 97932, 10, -4 }, { 98622, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89561, 10, -4 }, { 106418, 10, -4 }, { 11502, 10, -3 }, { 114904, 10, -4 }, { 106534, 10, -4 }, { 123506, 10, -4 }, { 123737, 10, -4 }, { 98622, 10, -4 }, { 54641, 10, -4 }, { 105746, 10, -4 }, { 132224, 10, -4 }, { 98047, 10, -4 }, { 132339, 10, -4 }, { 123546, 10, -4 }, { 105545, 10, -4 }, { 114505, 10, -4 }, { 45981, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 100325, 10, -4 }, { 10423, 10, -3 }, { 112627, 10, -4 }, { 108721, 10, -4 }, { 84041, 10, -4 }, { 123809, 10, -4 }, { 92527, 10, -4 }, { 10045, 10, -3 }, { 103979, 10, -4 }, { 137557, 10, -4 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 137744, 10, -4 }, { 128916, 10, -4 }, { 100129, 10, -4 }, { 114458, 10, -4 } }, y { { 33166, 10, -4 }, { 13166, 10, -4 }, { 262, 10, -3 }, { 58166, 10, -4 }, { 33513, 10, -4 }, { 282, 10, -3 }, { -12279, 10, -4 }, { 17958, 10, -4 }, { 48166, 10, -4 }, { 43166, 10, -4 }, { 58166, 10, -4 }, { 48166, 10, -4 }, { 63166, 10, -4 }, { 43166, 10, -4 }, { 63166, 10, -4 }, { 28166, 10, -4 }, { 18166, 10, -4 }, { 33166, 10, -4 }, { 28166, 10, -4 }, { 18166, 10, -4 }, { 13166, 10, -4 }, { 1282, 10, -3 }, { -27378, 10, -4 }, { -32478, 10, -4 }, { -42477, 10, -4 }, { -17378, 10, -4 }, { -47577, 10, -4 }, { -27578, 10, -4 }, { 28374, 10, -4 }, { 3166, 10, -4 }, { -4744, 10, -3 }, { -42677, 10, -4 }, { -2279, 10, -4 }, { -32678, 10, -4 }, { -57993, 10, -4 }, { -57854, 10, -4 }, { -63166, 10, -4 }, { 41966, 10, -4 }, { 38417, 10, -4 }, { 38417, 10, -4 }, { 5709, 10, -3 }, { 63992, 10, -4 }, { 49243, 10, -4 }, { 4234, 10, -3 }, { 67916, 10, -4 }, { 67916, 10, -4 }, { 4209, 10, -3 }, { 48992, 10, -4 }, { 68536, 10, -4 }, { 66266, 10, -4 }, { 57797, 10, -4 }, { 39366, 10, -4 }, { 6966, 10, -4 }, { -26231, 10, -4 }, { -33179, 10, -4 }, { -18526, 10, -4 }, { -11577, 10, -4 }, { -217, 10, -4 }, { -21378, 10, -4 }, { -15316, 10, -4 }, { -44216, 10, -4 }, { 31495, 10, -4 }, { -45839, 10, -4 }, { 3166, 10, -4 }, { -3034, 10, -4 }, { 3166, 10, -4 }, { -2964, 10, -3 }, { -61093, 10, -4 }, { -60871, 10, -4 }, { -69366, 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 }, aid1 { 5, 5, 8, 8, 16, 16, 17, 18, 19, 20, 20, 24, 24, 25, 25, 27, 27, 28, 31, 32, 35, 36 }, aid2 { 19, 29, 22, 29, 17, 18, 21, 19, 20, 21, 22, 25, 28, 27, 31, 32, 35, 34, 36, 34, 37, 37 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 718, 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 "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371F07BB0000000000000000000000000000000000000003C78 C1020000000000F1F400001E00100000000D0CE19E0637F6F7C81400A803266374008288293122 A009D8A03EEC988D2EA2C4F9DB863C2AEED71BCAE827B0D0D30EA0400302001240004080060400 248000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[6-methoxy-7-[(1-methyl-4-piperidyl)methoxy]quinazolin-4 -yl]-3-[2-(1-naphthyl)ethyl]urea" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[6-methoxy-7-[(1-methyl-4-piperidinyl)methoxy]-4-quinazo linyl]-3-[2-(1-naphthalenyl)ethyl]urea" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin -4-yl]-3-(2-naphthalen-1-ylethyl)urea" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin -4-yl]-3-(2-naphthalen-1-ylethyl)urea" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin -4-yl]-3-(2-naphthalen-1-ylethyl)urea" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[6-methoxy-7-[(1-methyl-4-piperidyl)methoxy]quinazolin-4 -yl]-3-[2-(1-naphthyl)ethyl]urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C29H33N5O3/c1-34-14-11-20(12-15-34)18-37-27-17-25 -24(16-26(27)36-2)28(32-19-31-25)33-29(35)30-13-10-22-8-5-7-21-6-3-4-9-23(21)2 2/h3-9,16-17,19-20H,10-15,18H2,1-2H3,(H2,30,31,32,33,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WJHRQWUNMDZLNU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 48, 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 "499.25833993" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H33N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "499.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCC(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC(=O)NCCC4=CC=CC5=CC=C C=C54)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCC(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC(=O)NCCC4=CC=CC5=CC=C C=C54)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 886, 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 "499.25833993" } }, count { heavy-atom 37, 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 } } }