PC-Compounds ::= { { id { id cid 60250343 }, 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 }, 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, 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, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25 }, aid2 { 18, 9, 10, 11, 6, 12, 35, 13, 18, 41, 23, 25, 7, 8, 26, 9, 27, 28, 10, 29, 30, 31, 32, 33, 34, 36, 37, 38, 13, 14, 15, 16, 39, 17, 40, 17, 42, 43, 19, 20, 44, 45, 21, 46, 47, 22, 23, 24, 48, 49, 25, 50, 51 }, 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, single, double, double, single, single, single, single, double, single, 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 }, conformers { { x { { 63301, 10, -4 }, { 115263, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 92573, 10, -4 }, { 95822, 10, -4 }, { 91836, 10, -4 }, { 102617, 10, -4 }, { 110588, 10, -4 }, { 110588, 10, -4 }, { 102617, 10, -4 }, { 117383, 10, -4 }, { 121369, 10, -4 }, { 83913, 10, -4 }, { 127023, 10, -4 }, { 129292, 10, -4 }, { 120823, 10, -4 }, { 103312, 10, -4 }, { 75252, 10, -4 }, { 71962, 10, -4 }, { 103312, 10, -4 }, { 89282, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { -2, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 25, 10, -1 }, { -5, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { -2, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { 1, 10, 0 }, { 5, 10, -1 }, { 131, 10, -2 }, { 25826, 10, -4 }, { 18923, 10, -4 }, { 251, 10, -4 }, { 251, 10, -4 }, { 2975, 10, -3 }, { 2975, 10, -3 }, { 4174, 10, -4 }, { 11077, 10, -4 }, { 81, 10, -2 }, { 19631, 10, -4 }, { 281, 10, -2 }, { 30369, 10, -4 }, { -69, 10, -2 }, { -231, 10, -2 }, { 12, 10, -2 }, { -231, 10, -2 }, { -312, 10, -2 }, { -251, 10, -4 }, { -251, 10, -4 }, { -1475, 10, -3 }, { -1475, 10, -3 }, { 81, 10, -2 }, { -162, 10, -2 }, { 162, 10, -2 }, { 81, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 12, 12, 13, 14, 15, 16, 21, 21, 22, 24 }, aid2 { 23, 25, 13, 14, 15, 16, 17, 17, 22, 23, 24, 25 } } } } } }, 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 { 409, 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 2 }, { 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 6 }, { 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 '00000371E07BA0000000000000000000000000000000000000003C58 8000000000000001C000001E00100000000C28C19A043EC093C81000A802357754008280203102 2008D8A13874980860F2C0D191942008609400C8C8071889008E00000000000000200000000000 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-[(1-methyl-4-piperidyl)amino]phenyl]-3-(3-pyridyl)pro panamide" }, { 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 "N-[2-[(1-methyl-4-piperidinyl)amino]phenyl]-3-(3-pyridinyl )propanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-[(1-methylpiperidin-4-yl)amino]phenyl]-3-pyrid in-3-ylpropanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-[(1-methylpiperidin-4-yl)amino]phenyl]-3-pyridin-3-yl propanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-[(1-methylpiperidin-4-yl)amino]phenyl]-3-pyridin-3-yl -propanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-[(1-methyl-4-piperidyl)amino]phenyl]-3-(3-pyridyl)pro pionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H26N4O/c1-24-13-10-17(11-14-24)22-18-6-2-3-7-1 9(18)23-20(25)9-8-16-5-4-12-21-15-16/h2-7,12,15,17,22H,8-11,13-14H2,1H3,(H,23, 25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VWJAGKIFPZKSHC-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 { 25, 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 "338.21066147" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H26N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "338.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN1CCC(CC1)NC2=CC=CC=C2NC(=O)CCC3=CN=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN1CCC(CC1)NC2=CC=CC=C2NC(=O)CCC3=CN=CC=C3" }, { 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 { 573, 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 "338.21066147" } }, count { heavy-atom 25, 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 } } }