PC-Compounds ::= { { id { id cid 60813 }, 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 }, element { cl, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 21, 22 }, aid2 { 20, 8, 9, 10, 11, 12, 16, 7, 15, 17, 16, 18, 16, 19, 21, 11, 23, 24, 12, 25, 26, 13, 27, 28, 29, 30, 31, 32, 14, 33, 34, 15, 35, 36, 37, 38, 20, 39, 22, 40, 22, 41, 21, 42, 43 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, 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, 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 }, conformers { { x { { 56859, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 37891, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54071, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 50981, 10, -4 }, { 40981, 10, -4 }, { 2866, 10, -3 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 59967, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 37336, 10, -4 }, { 2866, 10, -3 } }, y { { 56739, 10, -4 }, { -6739, 10, -4 }, { -26739, 10, -4 }, { 33261, 10, -4 }, { -41739, 10, -4 }, { -41739, 10, -4 }, { 39139, 10, -4 }, { -11739, 10, -4 }, { -11739, 10, -4 }, { 3261, 10, -4 }, { -21739, 10, -4 }, { -21739, 10, -4 }, { 8261, 10, -4 }, { 18261, 10, -4 }, { 23261, 10, -4 }, { -36739, 10, -4 }, { 39139, 10, -4 }, { -51739, 10, -4 }, { -51739, 10, -4 }, { 48649, 10, -4 }, { 48649, 10, -4 }, { -56739, 10, -4 }, { -12816, 10, -4 }, { -5913, 10, -4 }, { -5913, 10, -4 }, { -12816, 10, -4 }, { 9087, 10, -4 }, { 2184, 10, -4 }, { -27565, 10, -4 }, { -20663, 10, -4 }, { -20663, 10, -4 }, { -27565, 10, -4 }, { 2435, 10, -4 }, { 9337, 10, -4 }, { 24087, 10, -4 }, { 17184, 10, -4 }, { 17435, 10, -4 }, { 24337, 10, -4 }, { 37223, 10, -4 }, { -54839, 10, -4 }, { -54839, 10, -4 }, { 53665, 10, -4 }, { -62939, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 6, 7, 17, 18, 19, 20 }, aid2 { 7, 17, 16, 18, 16, 19, 21, 20, 22, 22, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 317, 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 "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 6 }, { 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 "2021.10.14" }, value binary '00000371E07380000400000000000000000000000001600000002C58 0000000000000001E000001C02080000000802C112243D9097081000A200306764009084291183 A019502038641080488040C940548408080802C000200000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-1-yl]pyrimid ine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[4-(4-chloro-1-pyrazolyl)butyl]-1-piperazinyl]pyrimid ine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-1-yl]pyrimid ine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-1-yl]pyrimid ine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[4-(4-chloranylpyrazol-1-yl)butyl]piperazin-1-yl]pyri midine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazino]pyrimidine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H21ClN6/c16-14-12-19-22(13-14)7-2-1-6-20-8-10- 21(11-9-20)15-17-4-3-5-18-15/h3-5,12-13H,1-2,6-11H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AHCPKWJUALHOPH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 18, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "320.1516224" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H21ClN6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "320.82" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1CCCCN2C=C(C=N2)Cl)C3=NC=CC=N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1CCCCN2C=C(C=N2)Cl)C3=NC=CC=N3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 501, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "320.1516224" } }, count { heavy-atom 22, 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 } } }