PC-Compounds ::= { { id { id cid 9928470 }, 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 }, element { cl, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 13, 14, 14, 14, 15, 16, 17, 17, 18, 19, 19, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 24, 8, 12, 13, 14, 15, 13, 18, 21, 12, 20, 15, 19, 16, 21, 20, 10, 11, 12, 26, 11, 27, 28, 29, 30, 16, 19, 31, 32, 17, 20, 18, 22, 23, 33, 34, 35, 24, 36, 25, 37, 25, 38 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 77282, 10, -4 }, { 2, 10, 0 }, { 50762, 10, -4 }, { 42102, 10, -4 }, { 35397, 10, -4 }, { 66793, 10, -4 }, { 26804, 10, -4 }, { 20017, 10, -4 }, { 32579, 10, -4 }, { 30483, 10, -4 }, { 39999, 10, -4 }, { 29505, 10, -4 }, { 42102, 10, -4 }, { 52854, 10, -4 }, { 59422, 10, -4 }, { 3264, 10, -3 }, { 59422, 10, -4 }, { 50762, 10, -4 }, { 62742, 10, -4 }, { 29533, 10, -4 }, { 3264, 10, -3 }, { 68522, 10, -4 }, { 50602, 10, -4 }, { 68603, 10, -4 }, { 59582, 10, -4 }, { 37784, 10, -4 }, { 24287, 10, -4 }, { 31335, 10, -4 }, { 429, 10, -2 }, { 44891, 10, -4 }, { 4669, 10, -3 }, { 52863, 10, -4 }, { 61454, 10, -4 }, { 68638, 10, -4 }, { 30714, 10, -4 }, { 73856, 10, -4 }, { 45197, 10, -4 }, { 59558, 10, -4 } }, y { { 39118, 10, -4 }, { -16959, 10, -4 }, { 3667, 10, -4 }, { 18667, 10, -4 }, { -11986, 10, -4 }, { 1996, 10, -4 }, { 13667, 10, -4 }, { -6959, 10, -4 }, { -29582, 10, -4 }, { -3936, 10, -3 }, { -36286, 10, -4 }, { -20066, 10, -4 }, { 8667, 10, -4 }, { -6051, 10, -4 }, { 8667, 10, -4 }, { 562, 10, -3 }, { 18667, 10, -4 }, { 23667, 10, -4 }, { -7082, 10, -4 }, { -3886, 10, -4 }, { 21714, 10, -4 }, { 23736, 10, -4 }, { 34082, 10, -4 }, { 34152, 10, -4 }, { 3936, 10, -3 }, { -26214, 10, -4 }, { -39132, 10, -4 }, { -45501, 10, -4 }, { -41765, 10, -4 }, { -32477, 10, -4 }, { -6712, 10, -4 }, { -12251, 10, -4 }, { -13147, 10, -4 }, { -8999, 10, -4 }, { 27607, 10, -4 }, { 20574, 10, -4 }, { 3712, 10, -3 }, { 4556, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 5, 5, 7, 7, 8, 13, 17, 17, 18, 22, 23, 24 }, aid2 { 8, 12, 13, 21, 12, 20, 16, 21, 20, 16, 18, 22, 23, 24, 25, 25 } } } } } }, 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 { 586, 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 2 }, { 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 '00000371C07BA000040000000000000000001800000162C400003C40 00000000000058B1F000001E02040000000D0AC19F2435F0971C1000A9032773760082802D3117 A029D8213876988868F2C1DB919420086C8502C8C8271080000E00004020000200000000804000 040000000000000000'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 "3-(14-chloro-2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11] hexadeca-1(12),3,5,10,13,15-hexaen-5-yl)-5-cyclopropyl-1,2,4-oxadiazole" }, { 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 "3-(14-chloro-2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11] hexadeca-1(12),3,5,10,13,15-hexaen-5-yl)-5-cyclopropyl-1,2,4-oxadiazole" }, { 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 "3-(14-chloro-2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,10,13,15-hexaen-5-yl)-5-cyclopropyl-1 ,2,4-oxadiazole" }, { 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 "3-(14-chloro-2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11] hexadeca-1(12),3,5,10,13,15-hexaen-5-yl)-5-cyclopropyl-1,2,4-oxadiazole" }, { 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 "3-(14-chloranyl-2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07, 11]hexadeca-1(12),3,5,10,13,15-hexaen-5-yl)-5-cyclopropyl-1,2,4-oxadiazole" }, { 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 "3-(14-chloro-2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11] hexadeca-1(12),3,5,10,13,15-hexaen-5-yl)-5-cyclopropyl-1,2,4-oxadiazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H13ClN6O/c18-10-3-4-12-11(7-10)15-19-5-6-23(15 )17-13(20-8-24(12)17)14-21-16(25-22-14)9-1-2-9/h3-4,7-9H,1-2,5-6H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CLPSAAPUJUVQPP-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 { 19, 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 "352.0839368" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H13ClN6O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "352.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC1C2=NC(=NO2)C3=C4N5CCN=C5C6=C(N4C=N3)C=CC(=C6)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC1C2=NC(=NO2)C3=C4N5CCN=C5C6=C(N4C=N3)C=CC(=C6)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 723, 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 "352.0839368" } }, 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 } } }