PC-Compounds ::= { { id { id cid 11430856 }, 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, 62, 63, 64, 65, 66, 67, 68, 69 }, element { s, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 31, 31, 31 }, aid2 { 2, 3, 6, 14, 30, 16, 17, 18, 22, 51, 19, 20, 24, 27, 30, 66, 10, 11, 14, 32, 12, 33, 34, 13, 35, 36, 15, 37, 38, 15, 39, 40, 41, 42, 43, 44, 19, 45, 46, 20, 47, 48, 21, 49, 50, 52, 53, 54, 55, 23, 56, 57, 23, 58, 59, 60, 61, 25, 26, 27, 62, 28, 63, 29, 29, 64, 65, 31, 67, 68, 69 }, order { double, double, single, single, 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, single, single, single, single, single, single, single, 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, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 71962, 10, -4 }, { 66962, 10, -4 }, { 76962, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 75252, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 95388, 10, -4 }, { 91403, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 57932, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 23291, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 375, 10, -2 }, { 4616, 10, -3 }, { 2884, 10, -3 }, { -725, 10, -2 }, { -75, 10, -2 }, { 325, 10, -2 }, { -275, 10, -2 }, { -575, 10, -2 }, { 525, 10, -2 }, { 575, 10, -2 }, { 575, 10, -2 }, { 675, 10, -2 }, { 675, 10, -2 }, { 425, 10, -2 }, { 725, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { 75, 10, -2 }, { 225, 10, -2 }, { 175, 10, -2 }, { -375, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { -525, 10, -2 }, { -525, 10, -2 }, { -575, 10, -2 }, { -675, 10, -2 }, { -725, 10, -2 }, { 494, 10, -2 }, { 51674, 10, -4 }, { 58577, 10, -4 }, { 58577, 10, -4 }, { 51674, 10, -4 }, { 66423, 10, -4 }, { 73326, 10, -4 }, { 73326, 10, -4 }, { 66423, 10, -4 }, { 36674, 10, -4 }, { 43577, 10, -4 }, { 7725, 10, -3 }, { 7725, 10, -3 }, { -6674, 10, -4 }, { -13577, 10, -4 }, { -13577, 10, -4 }, { -6674, 10, -4 }, { 8326, 10, -4 }, { 1423, 10, -4 }, { 356, 10, -2 }, { -21423, 10, -4 }, { -28326, 10, -4 }, { -28326, 10, -4 }, { -21423, 10, -4 }, { 1674, 10, -4 }, { 8577, 10, -4 }, { 16674, 10, -4 }, { 23577, 10, -4 }, { 23326, 10, -4 }, { 16423, 10, -4 }, { -394, 10, -2 }, { -394, 10, -2 }, { -556, 10, -2 }, { -637, 10, -2 }, { -544, 10, -2 }, { -67131, 10, -4 }, { -756, 10, -2 }, { -77869, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 24, 24, 25, 26, 27, 28 }, aid2 { 25, 26, 27, 28, 29, 29 } } } } } }, 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 { 638, 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 2 }, { 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 10 }, { 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 '00000371F07BB0004000000000000000000000000000000000003C60 80000000000000010000001E04104000000D08C5D004B2C083C00002880025525070C200002102 00088880086488086022C0D1D1942008609400C8C8071080000E00000000040000000000000008 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-[3-[4-[4-(cyclohexylmethylsulfonylamino)butyl]piperazin- 1-yl]phenyl]acetamide" }, { 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-[3-[4-[4-(cyclohexylmethylsulfonylamino)butyl]-1-piperaz inyl]phenyl]acetamide" }, { 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-[3-[4-[4-(cyclohexylmethylsulfonylamino)butyl]pip erazin-1-yl]phenyl]acetamide" }, { 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-[3-[4-[4-(cyclohexylmethylsulfonylamino)butyl]piperazin- 1-yl]phenyl]acetamide" }, { 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-[3-[4-[4-(cyclohexylmethylsulfonylamino)butyl]piperazin- 1-yl]phenyl]ethanamide" }, { 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-[3-[4-[4-(cyclohexylmethylsulfonylamino)butyl]piperazino ]phenyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H38N4O3S/c1-20(28)25-22-10-7-11-23(18-22)27-16 -14-26(15-17-27)13-6-5-12-24-31(29,30)19-21-8-3-2-4-9-21/h7,10-11,18,21,24H,2- 6,8-9,12-17,19H2,1H3,(H,25,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SPWZXWDPAWDKQE-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 { 32, 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 "450.26646226" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H38N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "450.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)NC1=CC(=CC=C1)N2CCN(CC2)CCCCNS(=O)(=O)CC3CCCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)NC1=CC(=CC=C1)N2CCN(CC2)CCCCNS(=O)(=O)CC3CCCCC3" }, { 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 { 901, 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 "450.26646226" } }, count { heavy-atom 31, 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 } } }