PC-Compounds ::= { { id { id cid 52893435 }, 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, 54, 55, 56, 57, 58, 59 }, element { s, o, n, n, n, n, n, c, c, c, c, c, c, c, 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, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 34 }, aid2 { 18, 19, 20, 4, 18, 19, 19, 20, 50, 24, 25, 33, 34, 12, 13, 14, 18, 12, 15, 16, 35, 13, 15, 17, 36, 14, 16, 17, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 21, 22, 23, 24, 26, 25, 51, 27, 28, 29, 52, 30, 53, 31, 32, 30, 54, 55, 33, 56, 34, 57, 58, 59 }, order { single, single, double, single, double, double, single, single, single, single, 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, double, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 70257, 10, -4 }, { 81482, 10, -4 }, { 86437, 10, -4 }, { 83347, 10, -4 }, { 67469, 10, -4 }, { 53903, 10, -4 }, { 2, 10, 0 }, { 78347, 10, -4 }, { 86709, 10, -4 }, { 69985, 10, -4 }, { 71437, 10, -4 }, { 86709, 10, -4 }, { 69985, 10, -4 }, { 71437, 10, -4 }, { 78347, 10, -4 }, { 80493, 10, -4 }, { 61617, 10, -4 }, { 78347, 10, -4 }, { 73347, 10, -4 }, { 71537, 10, -4 }, { 65659, 10, -4 }, { 69726, 10, -4 }, { 55714, 10, -4 }, { 63848, 10, -4 }, { 49836, 10, -4 }, { 80101, 10, -4 }, { 67938, 10, -4 }, { 3989, 10, -3 }, { 84411, 10, -4 }, { 78288, 10, -4 }, { 34012, 10, -4 }, { 35823, 10, -4 }, { 24067, 10, -4 }, { 25878, 10, -4 }, { 92634, 10, -4 }, { 75061, 10, -4 }, { 70095, 10, -4 }, { 92815, 10, -4 }, { 8883, 10, -3 }, { 67865, 10, -4 }, { 63879, 10, -4 }, { 68, 10, -1 }, { 65502, 10, -4 }, { 74648, 10, -4 }, { 82047, 10, -4 }, { 77399, 10, -4 }, { 85745, 10, -4 }, { 56805, 10, -4 }, { 59686, 10, -4 }, { 61303, 10, -4 }, { 53192, 10, -4 }, { 83687, 10, -4 }, { 64236, 10, -4 }, { 90579, 10, -4 }, { 80788, 10, -4 }, { 36534, 10, -4 }, { 39467, 10, -4 }, { 20423, 10, -4 }, { 23356, 10, -4 } }, y { { -1166, 10, -3 }, { 16121, 10, -4 }, { -1166, 10, -3 }, { -215, 10, -3 }, { 594, 10, -3 }, { 39346, 10, -4 }, { 27075, 10, -4 }, { -27538, 10, -4 }, { -42021, 10, -4 }, { -42021, 10, -4 }, { -46372, 10, -4 }, { -32366, 10, -4 }, { -32366, 10, -4 }, { -35919, 10, -4 }, { -45049, 10, -4 }, { -5114, 10, -3 }, { -46849, 10, -4 }, { -17538, 10, -4 }, { -215, 10, -3 }, { 15076, 10, -4 }, { 23166, 10, -4 }, { 32302, 10, -4 }, { 22121, 10, -4 }, { 40392, 10, -4 }, { 30211, 10, -4 }, { 3323, 10, -3 }, { 49972, 10, -4 }, { 29166, 10, -4 }, { 42713, 10, -4 }, { 5114, 10, -3 }, { 37256, 10, -4 }, { 2003, 10, -3 }, { 3621, 10, -3 }, { 18985, 10, -4 }, { -43848, 10, -4 }, { -38461, 10, -4 }, { -52425, 10, -4 }, { -33442, 10, -4 }, { -2654, 10, -3 }, { -2654, 10, -3 }, { -33442, 10, -4 }, { -30759, 10, -4 }, { -37714, 10, -4 }, { -50024, 10, -4 }, { -50024, 10, -4 }, { -56513, 10, -4 }, { -54436, 10, -4 }, { -4294, 10, -3 }, { -5274, 10, -3 }, { 5292, 10, -4 }, { 16457, 10, -4 }, { 28173, 10, -4 }, { 54945, 10, -4 }, { 43338, 10, -4 }, { 56814, 10, -4 }, { 4292, 10, -3 }, { 15014, 10, -4 }, { 41226, 10, -4 }, { 13321, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 4, 6, 6, 7, 7, 21, 21, 22, 22, 23, 24, 26, 27, 28, 28, 29, 31, 32 }, aid2 { 18, 19, 4, 18, 19, 24, 25, 33, 34, 22, 23, 24, 26, 25, 27, 29, 30, 31, 32, 30, 33, 34 } } } } } }, 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 { 731, 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 6 }, { 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 1 }, { 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 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 "2021.10.14" }, value binary '00000371E07BA0004000000000000000000000000001600000003C78 C1830000000000B1FE00001E04180000000F08C1DE043DD0F2C81008AE03357774009280A27502 391DD8213864D88820F2E09D91842108708902C8C9871C88C08F80000000000200000000040000 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 "N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-pyridyl)qui noline-4-carboxamide" }, { 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 "N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-pyridin-4-yl-4 -quinolinecarboxamide" }, { 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 "N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-pyridin -4-ylquinoline-4-carboxamide" }, { 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 "N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-pyridin-4-ylqu inoline-4-carboxamide" }, { 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 "N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-pyridin-4-yl-q uinoline-4-carboxamide" }, { 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 "N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-pyridyl)cin choninamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H25N5OS/c33-24(21-12-23(19-5-7-28-8-6-19)29-22 -4-2-1-3-20(21)22)30-26-32-31-25(34-26)27-13-16-9-17(14-27)11-18(10-16)15-27/h 1-8,12,16-18H,9-11,13-15H2,(H,30,32,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HDHZLTPXIOTFQX-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 { 53, 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 "467.17798161" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H25N5OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "467.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C2CC3CC1CC(C2)(C3)C4=NN=C(S4)NC(=O)C5=CC(=NC6=CC=CC=C65) C7=CC=NC=C7" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C2CC3CC1CC(C2)(C3)C4=NN=C(S4)NC(=O)C5=CC(=NC6=CC=CC=C65) C7=CC=NC=C7" }, { 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 { 109, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "467.17798161" } }, count { heavy-atom 34, 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 } } }