PC-Compound ::= { id { id cid 4516262 }, 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, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94 }, element { 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, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 44, 44, 45, 46, 46, 47, 47, 48, 49, 49, 50 }, aid2 { 9, 17, 16, 17, 37, 86, 45, 10, 11, 12, 14, 15, 18, 44, 45, 90, 48, 50, 10, 13, 51, 52, 53, 14, 54, 55, 15, 56, 57, 16, 58, 59, 62, 63, 60, 61, 19, 64, 20, 65, 21, 66, 67, 22, 23, 24, 25, 28, 29, 26, 68, 27, 69, 31, 70, 32, 71, 30, 72, 30, 73, 34, 74, 35, 75, 37, 33, 36, 33, 76, 77, 38, 78, 38, 79, 39, 40, 80, 81, 82, 41, 83, 42, 84, 43, 44, 43, 85, 87, 88, 89, 46, 47, 48, 49, 91, 92, 50, 93, 94 }, order { single, single, single, single, single, single, double, single, 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, single, single, single, single, double, single, single, double, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 10, bottom 13, below 51, parity any, type tetrahedral }, tetrahedral { center 16, above 2, top 13, bottom 19, below 64, parity any, type tetrahedral }, tetrahedral { center 17, above 1, top 2, bottom 20, below 65, parity any, type tetrahedral } }, 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, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94 }, conformers { { x { { 97942, 10, -4 }, { 106603, 10, -4 }, { 149904, 10, -4 }, { 54641, 10, -4 }, { 115263, 10, -4 }, { 132583, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 132583, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 141244, 10, -4 }, { 123923, 10, -4 }, { 89282, 10, -4 }, { 141244, 10, -4 }, { 123923, 10, -4 }, { 132583, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 132583, 10, -4 }, { 141244, 10, -4 }, { 149904, 10, -4 }, { 132583, 10, -4 }, { 141244, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 149904, 10, -4 }, { 132583, 10, -4 }, { 63301, 10, -4 }, { 149904, 10, -4 }, { 141244, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 101233, 10, -4 }, { 104482, 10, -4 }, { 100497, 10, -4 }, { 119938, 10, -4 }, { 127908, 10, -4 }, { 113142, 10, -4 }, { 109157, 10, -4 }, { 121369, 10, -4 }, { 117383, 10, -4 }, { 127908, 10, -4 }, { 119938, 10, -4 }, { 134704, 10, -4 }, { 138689, 10, -4 }, { 120632, 10, -4 }, { 92573, 10, -4 }, { 143364, 10, -4 }, { 147349, 10, -4 }, { 118554, 10, -4 }, { 132583, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 }, { 132583, 10, -4 }, { 146613, 10, -4 }, { 155273, 10, -4 }, { 127214, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 155273, 10, -4 }, { 127214, 10, -4 }, { 15601, 10, -3 }, { 152024, 10, -4 }, { 141244, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 155273, 10, -4 }, { 40611, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 40611, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -1095, 10, -3 }, { -2595, 10, -3 }, { -5095, 10, -3 }, { 2405, 10, -3 }, { 905, 10, -3 }, { 1905, 10, -3 }, { 905, 10, -3 }, { 3905, 10, -3 }, { -595, 10, -3 }, { 405, 10, -3 }, { 405, 10, -3 }, { 1905, 10, -3 }, { -1095, 10, -3 }, { 905, 10, -3 }, { 2405, 10, -3 }, { -2095, 10, -3 }, { -2095, 10, -3 }, { 2405, 10, -3 }, { -2595, 10, -3 }, { -2595, 10, -3 }, { 3405, 10, -3 }, { -3595, 10, -3 }, { -2095, 10, -3 }, { -2095, 10, -3 }, { -3595, 10, -3 }, { -4095, 10, -3 }, { -2595, 10, -3 }, { 3905, 10, -3 }, { 3905, 10, -3 }, { -3595, 10, -3 }, { -2595, 10, -3 }, { -4095, 10, -3 }, { -3595, 10, -3 }, { 4905, 10, -3 }, { 4905, 10, -3 }, { -2095, 10, -3 }, { -4095, 10, -3 }, { 5405, 10, -3 }, { -1095, 10, -3 }, { -2595, 10, -3 }, { -595, 10, -3 }, { -2095, 10, -3 }, { -1095, 10, -3 }, { 405, 10, -3 }, { 1905, 10, -3 }, { 2405, 10, -3 }, { 1905, 10, -3 }, { 3405, 10, -3 }, { 2405, 10, -3 }, { 3405, 10, -3 }, { -285, 10, -3 }, { 9876, 10, -4 }, { 2973, 10, -4 }, { -699, 10, -4 }, { -699, 10, -4 }, { 24876, 10, -4 }, { 17973, 10, -4 }, { -12027, 10, -4 }, { -5124, 10, -4 }, { 288, 10, -2 }, { 288, 10, -2 }, { 3224, 10, -4 }, { 10127, 10, -4 }, { -1785, 10, -3 }, { -1785, 10, -3 }, { 18224, 10, -4 }, { 25127, 10, -4 }, { -3905, 10, -3 }, { -1475, 10, -3 }, { -1475, 10, -3 }, { -3905, 10, -3 }, { -4715, 10, -3 }, { -2285, 10, -3 }, { 3595, 10, -3 }, { 3595, 10, -3 }, { -4715, 10, -3 }, { -3905, 10, -3 }, { 5215, 10, -3 }, { 5215, 10, -3 }, { -42027, 10, -4 }, { -35124, 10, -4 }, { 6025, 10, -3 }, { -785, 10, -3 }, { -3215, 10, -3 }, { -2405, 10, -3 }, { -5405, 10, -3 }, { -785, 10, -3 }, { 2973, 10, -4 }, { 9876, 10, -4 }, { 595, 10, -3 }, { 1285, 10, -3 }, { 3715, 10, -3 }, { 2095, 10, -3 }, { 3715, 10, -3 } }, style { annotation { aromatic, aromatic, wavy, wavy, wavy, 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 { 8, 8, 9, 16, 17, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 26, 27, 28, 29, 31, 32, 34, 35, 36, 36, 39, 40, 41, 42, 46, 46, 47, 49 }, aid2 { 48, 50, 10, 19, 20, 22, 23, 24, 25, 28, 29, 26, 27, 31, 32, 30, 30, 34, 35, 33, 33, 38, 38, 39, 40, 41, 42, 43, 43, 47, 48, 49, 50 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value fval { 101, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 11 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value binary '00000371F07FB8000000000000000000000000000000000000003C78D1 82000000000001D400001E00100800000C14F19A073C8893C81600A80231775400828020350220 08D8A1386CD81A76FAC0F599B7718865C601DCF9C7B8C1F00EC000020000000000800004000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "N-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxyme thyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(phenylmethyl)-1 -piperazinyl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-pyridinecarboxami de" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "N-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxyme thyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(phenylmethyl)pi perazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxami de" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "N-[3-[3-[4-[(4-benzylpiperazino)methyl]-6-(4-methylolphenyl) -1,3-dioxan-2-yl]phenyl]benzyl]nicotinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "InChI=1S/C42H44N4O4/c47-30-32-14-16-34(17-15-32)40-25-39(29- 46-21-19-45(20-22-46)28-31-7-2-1-3-8-31)49-42(50-40)37-12-5-11-36(24-37)35-10- 4-9-33(23-35)26-44-41(48)38-13-6-18-43-27-38/h1-18,23-24,27,39-40,42,47H,19-22 ,25-26,28-30H2,(H,44,48)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "LNPCWIIILCBPCL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.04.04" }, value fval { 51, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 668336256, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "C42H44N4O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 66882316, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "C1CN(CCN1CC2CC(OC(O2)C3=CC=CC(=C3)C4=CC(=CC=C4)CNC(=O)C5=CN= CC=C5)C6=CC=C(C=C6)CO)CC7=CC=CC=C7" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "C1CN(CCN1CC2CC(OC(O2)C3=CC=CC(=C3)C4=CC(=CC=C4)CNC(=O)C5=CN= CC=C5)C6=CC=C(C=C6)CO)CC7=CC=CC=C7" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value fval { 872, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 668336256, 10, -6 } } }, count { heavy-atom 50, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }