PC-Compounds ::= { { id { id cid 69246041 }, 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 }, element { cl, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23 }, aid2 { 21, 14, 11, 12, 17, 7, 14, 34, 10, 15, 18, 13, 16, 41, 8, 9, 24, 11, 25, 26, 12, 27, 28, 13, 14, 29, 30, 31, 32, 33, 35, 36, 16, 37, 38, 39, 40, 42, 43, 44, 19, 20, 21, 45, 22, 46, 23, 23, 47, 48 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 13, bottom 14, below 29, 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 }, conformers { { x { { 63301, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 71962, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 54641, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 95388, 10, -4 }, { 91403, 10, -4 }, { 80622, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 66592, 10, -4 }, { 94651, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 } }, y { { -281, 10, -2 }, { -81, 10, -2 }, { -81, 10, -2 }, { 69, 10, -2 }, { 19, 10, -2 }, { 219, 10, -2 }, { 19, 10, -2 }, { 69, 10, -2 }, { -81, 10, -2 }, { 69, 10, -2 }, { 19, 10, -2 }, { -131, 10, -2 }, { 169, 10, -2 }, { 19, 10, -2 }, { 69, 10, -2 }, { 169, 10, -2 }, { -131, 10, -2 }, { -81, 10, -2 }, { -131, 10, -2 }, { -131, 10, -2 }, { -231, 10, -2 }, { -231, 10, -2 }, { -281, 10, -2 }, { 81, 10, -2 }, { 1165, 10, -3 }, { 1165, 10, -3 }, { -13926, 10, -4 }, { -7023, 10, -4 }, { 7, 10, -2 }, { 7726, 10, -4 }, { 823, 10, -4 }, { -1785, 10, -3 }, { -1785, 10, -3 }, { 131, 10, -2 }, { 22726, 10, -4 }, { 15823, 10, -4 }, { 1074, 10, -4 }, { 7977, 10, -4 }, { 15823, 10, -4 }, { 22726, 10, -4 }, { 281, 10, -2 }, { -7731, 10, -4 }, { -162, 10, -2 }, { -18469, 10, -4 }, { -1, 10, 0 }, { -1, 10, 0 }, { -262, 10, -2 }, { -343, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 18, 18, 19, 20, 21, 22 }, aid2 { 14, 19, 20, 21, 22, 23, 23 } } } } } }, 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 { 4, 10, 2 } }, { 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 3 }, { 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 '00000371E07BA0000400000000000000000000000000000000003C58 80000000000000010000001E0210000000082AC1902432C083C000008800255250008200002107 0008888188668808602AC1D3B1942008609600C8C8071000000000000000020000000000000004 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(3-chlorophenyl)-N-(1-methyl-4-piperidyl)piperazine-2-ca rboxamide" }, { 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 "1-(3-chlorophenyl)-N-(1-methyl-4-piperidinyl)-2-piperazine carboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(3-chlorophenyl)-N-(1-methylpiperidin-4-yl)pipera zine-2-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(3-chlorophenyl)-N-(1-methylpiperidin-4-yl)piperazine-2- carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(3-chlorophenyl)-N-(1-methylpiperidin-4-yl)piperazine-2- carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(3-chlorophenyl)-N-(1-methyl-4-piperidyl)piperazine-2-ca rboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H25ClN4O/c1-21-8-5-14(6-9-21)20-17(23)16-12-19 -7-10-22(16)15-4-2-3-13(18)11-15/h2-4,11,14,16,19H,5-10,12H2,1H3,(H,20,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OHIRPXMQOZVSBD-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 { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "336.1716891" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H25ClN4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "336.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN1CCC(CC1)NC(=O)C2CNCCN2C3=CC(=CC=C3)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN1CCC(CC1)NC(=O)C2CNCCN2C3=CC(=CC=C3)Cl" }, { 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 { 476, 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 "336.1716891" } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }