PC-Compounds ::= { { id { id cid 56294821 }, 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 }, element { cl, 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 27 }, aid2 { 26, 12, 18, 28, 12, 14, 15, 18, 19, 43, 20, 21, 22, 23, 28, 53, 10, 11, 12, 29, 11, 30, 31, 32, 33, 14, 16, 18, 34, 35, 36, 17, 37, 38, 17, 39, 40, 41, 42, 24, 25, 23, 44, 45, 26, 27, 28, 46, 47, 48, 49, 26, 50, 27, 51, 52 }, order { single, double, double, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 14, top 16, bottom 18, below 34, 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 }, conformers { { x { { 2, 10, 0 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 58301, 10, -4 }, { 68301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 6929, 10, -3 }, { 52475, 10, -4 }, { 57225, 10, -4 }, { 69378, 10, -4 }, { 74127, 10, -4 }, { 5135, 10, -3 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 31951, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 3732, 10, -3 } }, y { { 2373, 10, -3 }, { -3627, 10, -3 }, { -627, 10, -3 }, { 5373, 10, -3 }, { -3627, 10, -3 }, { -627, 10, -3 }, { 3373, 10, -3 }, { 5373, 10, -3 }, { -5127, 10, -3 }, { -5993, 10, -3 }, { -5993, 10, -3 }, { -4127, 10, -3 }, { -2127, 10, -3 }, { -2627, 10, -3 }, { -4127, 10, -3 }, { -2627, 10, -3 }, { -3627, 10, -3 }, { -1127, 10, -3 }, { 373, 10, -3 }, { 3873, 10, -3 }, { 2373, 10, -3 }, { 3873, 10, -3 }, { 4873, 10, -3 }, { 873, 10, -3 }, { 873, 10, -3 }, { 1873, 10, -3 }, { 1873, 10, -3 }, { 4873, 10, -3 }, { -49665, 10, -4 }, { -5781, 10, -3 }, { -66036, 10, -4 }, { -66036, 10, -4 }, { -5781, 10, -3 }, { -1817, 10, -3 }, { -27346, 10, -4 }, { -20444, 10, -4 }, { -46019, 10, -4 }, { -46019, 10, -4 }, { -20444, 10, -4 }, { -27346, 10, -4 }, { -35193, 10, -4 }, { -42096, 10, -4 }, { -937, 10, -3 }, { 39807, 10, -4 }, { 32904, 10, -4 }, { 32904, 10, -4 }, { 39807, 10, -4 }, { 54556, 10, -4 }, { 47654, 10, -4 }, { 563, 10, -3 }, { 563, 10, -3 }, { 2183, 10, -3 }, { 5993, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 19, 19, 21, 21, 24, 25 }, aid2 { 18, 24, 25, 26, 27, 26, 27 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 627, 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 4 }, { 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 4 }, { 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 '00000371E07BB0000400000000000000000018000000000000003C58 80000000000000010000001E02100000000D0AC1902430C083C000008800255250008200002107 0008888188668808603AC1D3B1D42008609600C8C8071801000C00008000020000100001000004 000020000000000000'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 "N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-1-(cyclopropane carbonyl)piperidine-3-carboxamide" }, { 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 "N-[3-chloro-4-(3-oxo-1-piperazinyl)phenyl]-1-[cyclopropyl( oxo)methyl]-3-piperidinecarboxamide" }, { 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 "N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-1-(cyclo propanecarbonyl)piperidine-3-carboxamide" }, { 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 "N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-1-(cyclopropane carbonyl)piperidine-3-carboxamide" }, { 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 "N-[3-chloranyl-4-(3-oxidanylidenepiperazin-1-yl)phenyl]-1- cyclopropylcarbonyl-piperidine-3-carboxamide" }, { 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 "N-[3-chloro-4-(3-ketopiperazino)phenyl]-1-(cyclopropanecar bonyl)nipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H25ClN4O3/c21-16-10-15(5-6-17(16)24-9-7-22-18( 26)12-24)23-19(27)14-2-1-8-25(11-14)20(28)13-3-4-13/h5-6,10,13-14H,1-4,7-9,11- 12H2,(H,22,26)(H,23,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GIFGASBIXHPZED-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 { 14, 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 "404.1615184" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H25ClN4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "404.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(CN(C1)C(=O)C2CC2)C(=O)NC3=CC(=C(C=C3)N4CCNC(=O)C4)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(CN(C1)C(=O)C2CC2)C(=O)NC3=CC(=C(C=C3)N4CCNC(=O)C4)Cl" }, { 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 { 818, 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 "404.1615184" } }, count { heavy-atom 28, 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 } } }