PC-Compound ::= { id { id cid 70694144 }, 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 }, element { 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, 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, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30 }, aid2 { 24, 6, 7, 10, 8, 9, 12, 20, 24, 52, 28, 30, 9, 31, 32, 8, 33, 34, 35, 36, 37, 38, 11, 39, 40, 13, 41, 42, 14, 15, 16, 17, 18, 43, 19, 44, 20, 45, 22, 46, 21, 47, 21, 48, 23, 49, 23, 50, 51, 25, 26, 53, 54, 27, 28, 29, 55, 56, 30, 57, 58 }, order { 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, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 6001, 10, -3 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 } }, y { { 4, 10, 0 }, { -2, 10, 0 }, { -4, 10, 0 }, { 25, 10, -1 }, { 65, 10, -1 }, { -25, 10, -1 }, { -25, 10, -1 }, { -35, 10, -1 }, { -35, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { -5, 10, 0 }, { 5, 10, -1 }, { -55, 10, -1 }, { -55, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { -65, 10, -1 }, { -65, 10, -1 }, { 2, 10, 0 }, { -7, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { 5, 10, 0 }, { 55, 10, -1 }, { 55, 10, -1 }, { 65, 10, -1 }, { 7, 10, 0 }, { -26077, 10, -4 }, { -19174, 10, -4 }, { -19174, 10, -4 }, { -26077, 10, -4 }, { -33923, 10, -4 }, { -40826, 10, -4 }, { -40826, 10, -4 }, { -33923, 10, -4 }, { -4174, 10, -4 }, { -11077, 10, -4 }, { -10826, 10, -4 }, { -3923, 10, -4 }, { -519, 10, -2 }, { -519, 10, -2 }, { 69, 10, -2 }, { 69, 10, -2 }, { -681, 10, -2 }, { -681, 10, -2 }, { -762, 10, -2 }, { 231, 10, -2 }, { 312, 10, -2 }, { 219, 10, -2 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { 519, 10, -2 }, { 519, 10, -2 }, { 681, 10, -2 }, { 762, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 12, 12, 13, 13, 14, 15, 16, 17, 18, 19, 20, 22, 26, 26, 27, 29 }, aid2 { 28, 30, 14, 15, 16, 17, 18, 19, 20, 22, 21, 21, 23, 23, 27, 28, 29, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 513, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07BA0000000000000000000000000000000000000003C7881 00000000000001D000001E00100000000C08C19A043CC093C81000A80235775400828020310220 08D8213864980860F2C09591942008609400C8C8071C88800E0000004000000000000000800000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[3-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]-2-(3-pyridyl)a cetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[3-[2-(4-phenyl-1-piperazinyl)ethyl]phenyl]-2-(3-pyridinyl )acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[3-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]-2-pyridin-3-yl acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[3-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]-2-pyridin-3-yl -ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[3-[2-(4-phenylpiperazino)ethyl]phenyl]-2-(3-pyridyl)aceta mide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C25H28N4O/c30-25(19-22-7-5-12-26-20-22)27-23-8-4-6- 21(18-23)11-13-28-14-16-29(17-15-28)24-9-2-1-3-10-24/h1-10,12,18,20H,11,13-17, 19H2,(H,27,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "KHZXHSDJSMNYBO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 35, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 400226312, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C25H28N4O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40051602, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1CN(CCN1CCC2=CC(=CC=C2)NC(=O)CC3=CN=CC=C3)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1CN(CCN1CCC2=CC(=CC=C2)NC(=O)CC3=CN=CC=C3)C4=CC=CC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 485, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 400226312, 10, -6 } } }, count { heavy-atom 30, 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 3 } }