PC-Compounds ::= { { id { id cid 644662 }, 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, o, 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, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 25, 26, 26, 27, 28, 28, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33, 34 }, aid2 { 16, 27, 14, 15, 17, 29, 10, 11, 14, 12, 13, 15, 18, 21, 46, 19, 21, 27, 34, 12, 35, 36, 13, 37, 38, 39, 40, 41, 42, 16, 17, 43, 44, 20, 19, 24, 25, 28, 45, 26, 23, 24, 32, 25, 33, 47, 48, 30, 34, 31, 29, 49, 50, 31, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, double, double, single, single, single, single, single, single, single, single, 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, single, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 101279, 10, -4 }, { 121279, 10, -4 }, { 131279, 10, -4 }, { 152157, 10, -4 }, { 121279, 10, -4 }, { 131279, 10, -4 }, { 55443, 10, -4 }, { 55443, 10, -4 }, { 86279, 10, -4 }, { 116279, 10, -4 }, { 131279, 10, -4 }, { 121279, 10, -4 }, { 136279, 10, -4 }, { 116279, 10, -4 }, { 136279, 10, -4 }, { 106279, 10, -4 }, { 146279, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 152157, 10, -4 }, { 61279, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 71279, 10, -4 }, { 91279, 10, -4 }, { 161667, 10, -4 }, { 161667, 10, -4 }, { 76279, 10, -4 }, { 86279, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 76279, 10, -4 }, { 11153, 10, -3 }, { 11153, 10, -3 }, { 137105, 10, -4 }, { 130202, 10, -4 }, { 115453, 10, -4 }, { 122356, 10, -4 }, { 141029, 10, -4 }, { 141029, 10, -4 }, { 100453, 10, -4 }, { 107356, 10, -4 }, { 150241, 10, -4 }, { 57369, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 166683, 10, -4 }, { 166683, 10, -4 }, { 73179, 10, -4 }, { 89379, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 73179, 10, -4 } }, y { { 1901, 10, -3 }, { 1901, 10, -3 }, { -32951, 10, -4 }, { -32381, 10, -4 }, { 169, 10, -3 }, { -1563, 10, -3 }, { 27058, 10, -4 }, { 10963, 10, -4 }, { 1035, 10, -3 }, { -697, 10, -3 }, { 169, 10, -3 }, { -1563, 10, -3 }, { -697, 10, -3 }, { 1035, 10, -3 }, { -24291, 10, -4 }, { 1035, 10, -3 }, { -24291, 10, -4 }, { 2401, 10, -3 }, { 1401, 10, -3 }, { -16201, 10, -4 }, { 1901, 10, -3 }, { 2401, 10, -3 }, { 1401, 10, -3 }, { 2901, 10, -3 }, { 901, 10, -3 }, { 1901, 10, -3 }, { 1901, 10, -3 }, { -19291, 10, -4 }, { -29291, 10, -4 }, { 27671, 10, -4 }, { 27671, 10, -4 }, { 2901, 10, -3 }, { 901, 10, -3 }, { 1035, 10, -3 }, { -2985, 10, -4 }, { -10956, 10, -4 }, { 381, 10, -3 }, { 7796, 10, -4 }, { -17751, 10, -4 }, { -21736, 10, -4 }, { -10956, 10, -4 }, { -2985, 10, -4 }, { 823, 10, -3 }, { 4244, 10, -4 }, { -10304, 10, -4 }, { 32951, 10, -4 }, { 3521, 10, -3 }, { 281, 10, -3 }, { -15647, 10, -4 }, { -32935, 10, -4 }, { 3304, 10, -3 }, { 3304, 10, -3 }, { 3438, 10, -3 }, { 3211, 10, -3 }, { 23641, 10, -4 }, { 1438, 10, -3 }, { 591, 10, -3 }, { 3641, 10, -4 }, { 4981, 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 }, aid1 { 4, 4, 7, 7, 8, 8, 9, 9, 17, 18, 18, 19, 20, 22, 22, 23, 26, 26, 27, 28, 30 }, aid2 { 17, 29, 18, 21, 19, 21, 27, 34, 20, 19, 24, 25, 28, 23, 24, 25, 30, 34, 31, 29, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 733, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07BB0004000000000000000000000000001624000003C58 8000000000005801FE00001E04100000000C0CE5DF06BFD5B7C99448A803BF77F40282D82DF53A B009D939FE7CD88E6EF2E4FDBF973928ECD613F8E9A79897820E88000040001000201000008000 200040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridyl]sulfan yl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]thio ]-1-[4-[2-furanyl(oxo)methyl]-1-piperazinyl]ethanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[5-(5,6-dimethyl-1H-benzimidazol-2-yl)pyridin-2-y l]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[5-(5,6-dimethyl-1H-benzimidazol-2-yl)pyridin-2-yl]sulfa nyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[5-(5,6-dimethyl-1H-benzimidazol-2-yl)pyridin-2-yl]sulfa nyl-1-[4-(furan-2-ylcarbonyl)piperazin-1-yl]ethanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridyl]thio]- 1-[4-(2-furoyl)piperazino]ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H25N5O3S/c1-16-12-19-20(13-17(16)2)28-24(27-19 )18-5-6-22(26-14-18)34-15-23(31)29-7-9-30(10-8-29)25(32)21-4-3-11-33-21/h3-6,1 1-14H,7-10,15H2,1-2H3,(H,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XRDOQFVKEXQRKF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 35, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "475.16781085" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H25N5O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "475.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(C=C1C)N=C(N2)C3=CN=C(C=C3)SCC(=O)N4CCN(CC4)C(=O) C5=CC=CO5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(C=C1C)N=C(N2)C3=CN=C(C=C3)SCC(=O)N4CCN(CC4)C(=O) C5=CC=CO5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 121, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "475.16781085" } }, 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 } } }