PC-Compounds ::= { { id { id cid 69233076 }, 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, cl, 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, 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, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24, 26, 26, 27 }, aid2 { 47, 48, 25, 26, 13, 14, 10, 11, 12, 17, 19, 19, 20, 41, 20, 22, 25, 27, 13, 28, 29, 14, 30, 31, 15, 32, 33, 34, 35, 36, 37, 16, 17, 18, 38, 39, 19, 40, 21, 23, 42, 24, 25, 24, 43, 44, 27, 45, 46 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 56681, 10, -4 }, { 56681, 10, -4 }, { 110504, 10, -4 }, { 6106, 10, -4 }, { 23426, 10, -4 }, { 49407, 10, -4 }, { 66728, 10, -4 }, { 84048, 10, -4 }, { 102414, 10, -4 }, { 23426, 10, -4 }, { 14766, 10, -4 }, { 32087, 10, -4 }, { 14766, 10, -4 }, { 6106, 10, -4 }, { 40747, 10, -4 }, { 49407, 10, -4 }, { 40747, 10, -4 }, { 58067, 10, -4 }, { 58067, 10, -4 }, { 75388, 10, -4 }, { 75388, 10, -4 }, { 92708, 10, -4 }, { 84048, 10, -4 }, { 92708, 10, -4 }, { 101369, 10, -4 }, { 117195, 10, -4 }, { 112195, 10, -4 }, { 25547, 10, -4 }, { 29532, 10, -4 }, { 18751, 10, -4 }, { 10781, 10, -4 }, { 36072, 10, -4 }, { 28101, 10, -4 }, { 10781, 10, -4 }, { 18751, 10, -4 }, { 3985, 10, -4 }, { 0, 10, 0 }, { 49407, 10, -4 }, { 35378, 10, -4 }, { 63437, 10, -4 }, { 66728, 10, -4 }, { 70018, 10, -4 }, { 84048, 10, -4 }, { 98078, 10, -4 }, { 123361, 10, -4 }, { 114717, 10, -4 }, { 66681, 10, -4 }, { 66681, 10, -4 } }, y { { 25, 10, -1 }, { 0, 10, 0 }, { 71756, 10, -4 }, { 72688, 10, -4 }, { 82688, 10, -4 }, { 67688, 10, -4 }, { 67688, 10, -4 }, { 67688, 10, -4 }, { 57743, 10, -4 }, { 72688, 10, -4 }, { 87688, 10, -4 }, { 87688, 10, -4 }, { 67688, 10, -4 }, { 82688, 10, -4 }, { 82688, 10, -4 }, { 87688, 10, -4 }, { 72688, 10, -4 }, { 82688, 10, -4 }, { 72688, 10, -4 }, { 72688, 10, -4 }, { 82688, 10, -4 }, { 72688, 10, -4 }, { 87688, 10, -4 }, { 82688, 10, -4 }, { 67688, 10, -4 }, { 64324, 10, -4 }, { 55664, 10, -4 }, { 66862, 10, -4 }, { 73765, 10, -4 }, { 92438, 10, -4 }, { 92438, 10, -4 }, { 92438, 10, -4 }, { 92438, 10, -4 }, { 62939, 10, -4 }, { 62939, 10, -4 }, { 88514, 10, -4 }, { 81612, 10, -4 }, { 93888, 10, -4 }, { 69588, 10, -4 }, { 85788, 10, -4 }, { 61488, 10, -4 }, { 85788, 10, -4 }, { 93888, 10, -4 }, { 85788, 10, -4 }, { 64972, 10, -4 }, { 5, 10, 0 }, { 25, 10, -1 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 6, 6, 8, 8, 9, 9, 15, 15, 16, 18, 20, 21, 22, 23, 26 }, aid2 { 25, 26, 17, 19, 20, 22, 25, 27, 16, 17, 18, 19, 21, 23, 24, 24, 27 } } } } } }, 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 { 409, 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 7 }, { 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 3 }, { 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 5 }, { 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 '00000371E07BA0004600000000000000000000000001600000002C58 B000000000000001F800001E04100000000C08E5DE06BDB193C81408A4033667640082F0A9710A 3849D82C3864988A60E2E0D991972008689002F8C8271000000C00000000000000000000000000 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 "N-[5-(morpholinomethyl)-2-pyridyl]-6-thiazol-2-yl-pyridin- 2-amine;dihydrochloride" }, { 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-(4-morpholinylmethyl)-2-pyridinyl]-6-(2-thiazolyl)-2- pyridinamine;dihydrochloride" }, { 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-(morpholin-4-ylmethyl)pyridin-2-yl]-6-(1,3-thi azol-2-yl)pyridin-2-amine;dihydrochloride" }, { 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-(morpholin-4-ylmethyl)pyridin-2-yl]-6-(1,3-thiazol-2- yl)pyridin-2-amine;dihydrochloride" }, { 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-(morpholin-4-ylmethyl)pyridin-2-yl]-6-(1,3-thiazol-2- yl)pyridin-2-amine;dihydrochloride" }, { 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 "[5-(morpholinomethyl)-2-pyridyl]-(6-thiazol-2-yl-2-pyridyl )amine;dihydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H19N5OS.2ClH/c1-2-15(18-19-6-11-25-18)21-17(3- 1)22-16-5-4-14(12-20-16)13-23-7-9-24-10-8-23;;/h1-6,11-12H,7-10,13H2,(H,20,21, 22);2*1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HZIYCYNKWYRPED-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "425.0843869" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H21Cl2N5OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "426.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1COCCN1CC2=CN=C(C=C2)NC3=CC=CC(=N3)C4=NC=CS4.Cl.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1COCCN1CC2=CN=C(C=C2)NC3=CC=CC(=N3)C4=NC=CS4.Cl.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 { 914, 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 "425.0843869" } }, count { heavy-atom 27, 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 3, tautomers -1 } } }