PC-Compounds ::= { { id { id cid 16760569 }, 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, 60, 61 }, element { cl, s, s, na, o, o, o, 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, 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, h }, charge { { aid 4, value 1 }, { aid 6, value -1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 25, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 34, 34 }, aid2 { 35, 10, 12, 10, 17, 6, 20, 33, 33, 20, 29, 30, 24, 26, 11, 36, 13, 16, 14, 37, 38, 15, 39, 20, 40, 41, 18, 21, 19, 42, 22, 43, 44, 19, 45, 46, 23, 47, 33, 48, 49, 24, 50, 27, 26, 28, 31, 32, 28, 51, 52, 53, 54, 55, 56, 57, 58, 34, 59, 35, 60, 35, 61 }, order { single, single, single, single, single, ionic, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 3, bottom 11, below 36, parity any, type tetrahedral }, planar { left 21, ltop 15, lbottom 47, right 23, rtop 50, rbottom 24, parity opposite, type planar } }, 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, 60, 61 }, conformers { { x { { 2, 10, 0 }, { 124583, 10, -4 }, { 115923, 10, -4 }, { 141904, 10, -4 }, { 150564, 10, -4 }, { 133244, 10, -4 }, { 141904, 10, -4 }, { 159224, 10, -4 }, { 55301, 10, -4 }, { 115923, 10, -4 }, { 107263, 10, -4 }, { 133244, 10, -4 }, { 98602, 10, -4 }, { 141904, 10, -4 }, { 89942, 10, -4 }, { 107263, 10, -4 }, { 124583, 10, -4 }, { 89942, 10, -4 }, { 98602, 10, -4 }, { 150564, 10, -4 }, { 81282, 10, -4 }, { 124583, 10, -4 }, { 72622, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 167885, 10, -4 }, { 159224, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 133244, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 115923, 10, -4 }, { 137229, 10, -4 }, { 129258, 10, -4 }, { 98602, 10, -4 }, { 137919, 10, -4 }, { 145889, 10, -4 }, { 112632, 10, -4 }, { 126704, 10, -4 }, { 130689, 10, -4 }, { 84573, 10, -4 }, { 98602, 10, -4 }, { 81282, 10, -4 }, { 122463, 10, -4 }, { 118477, 10, -4 }, { 72622, 10, -4 }, { 69331, 10, -4 }, { 55301, 10, -4 }, { 170985, 10, -4 }, { 173254, 10, -4 }, { 164785, 10, -4 }, { 153024, 10, -4 }, { 159224, 10, -4 }, { 165424, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 23284, 10, -4 } }, y { { -17742, 10, -4 }, { -175, 10, -2 }, { -25, 10, -2 }, { 325, 10, -2 }, { -25, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { 25, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { 2847, 10, -4 }, { -17847, 10, -4 }, { 175, 10, -2 }, { -2292, 10, -4 }, { -12708, 10, -4 }, { -187, 10, -2 }, { -7751, 10, -4 }, { -7751, 10, -4 }, { -63, 10, -2 }, { -2225, 10, -3 }, { -2225, 10, -3 }, { -306, 10, -2 }, { -3326, 10, -4 }, { 3577, 10, -4 }, { -306, 10, -2 }, { -387, 10, -2 }, { -63, 10, -2 }, { 18326, 10, -4 }, { 11423, 10, -4 }, { -237, 10, -2 }, { 6, 10, -2 }, { 87, 10, -2 }, { -17869, 10, -4 }, { -94, 10, -2 }, { -7131, 10, -4 }, { -275, 10, -2 }, { -337, 10, -2 }, { -275, 10, -2 }, { 9046, 10, -4 }, { -24046, 10, -4 }, { 829, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 11, 11, 13, 15, 16, 18, 24, 25, 25, 25, 26, 27, 31, 32, 34 }, aid2 { 24, 26, 3, 13, 16, 15, 18, 19, 19, 27, 26, 28, 31, 32, 28, 34, 35, 35 } } } } } }, 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 { 7, 10, 2 } }, { 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 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 11 }, { 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 '00000371E07B30206400000000000000000000000000000000003C60 80000000000000B1F400001E06000000000C0A85DE24B2C8F3081008A80325F25C008281202107 300898213866980820E2E19391842008608200E8C8071080C00E04000200020200000800040004 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 "sodium;3-[[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-[3- (dimethylamino)-3-oxo-propyl]sulfanyl-methyl]sulfanylpropanoate" }, { 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 "sodium;3-[[[3-[(E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl ]-[[3-(dimethylamino)-3-oxopropyl]thio]methyl]thio]propanoate" }, { 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 "sodium;3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl] phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoate" }, { 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 "sodium;3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl] -[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoate" }, { 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 "sodium;3-[[3-[(E)-2-(7-chloranylquinolin-2-yl)ethenyl]phen yl]-[3-(dimethylamino)-3-oxidanylidene-propyl]sulfanyl-methyl]sulfanylpropanoa te" }, { 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 "sodium;3-[[[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-[[ 3-(dimethylamino)-3-keto-propyl]thio]methyl]thio]propionate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H27ClN2O3S2.Na/c1-29(2)24(30)12-14-33-26(34-15 -13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22;/h3-11 ,16-17,26H,12-15H2,1-2H3,(H,31,32);/q;+1/p-1/b10-6+;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XNAYQOBPAXEYLI-AAGWESIMSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "536.0971070" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H26ClN2NaO3S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "537.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C)C(=O)CCSC(C1=CC=CC(=C1)C=CC2=NC3=C(C=CC(=C3)Cl)C=C2)S CCC(=O)[O-].[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C)C(=O)CCSC(C1=CC=CC(=C1)/C=C/C2=NC3=C(C=CC(=C3)Cl)C=C2 )SCCC(=O)[O-].[Na+]" }, { 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 { 124, 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 "536.0971070" } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers 1 } } }