PC-Compounds ::= { { id { id cid 70458969 }, 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, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79 }, element { s, s, o, o, o, o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 35, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 4, 5, 35, 37, 6, 7, 10, 38, 27, 11, 12, 13, 16, 17, 22, 34, 73, 14, 15, 39, 16, 40, 41, 17, 42, 43, 18, 44, 45, 19, 46, 47, 48, 49, 50, 51, 20, 52, 53, 21, 54, 55, 23, 56, 57, 24, 58, 59, 25, 26, 27, 60, 61, 62, 63, 64, 28, 65, 29, 66, 30, 31, 67, 31, 68, 32, 33, 69, 34, 70, 36, 71, 35, 36, 72, 74, 75, 76, 77, 78, 79 }, order { double, double, single, single, 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, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 14, bottom 15, below 39, parity any, type tetrahedral } }, 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, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79 }, conformers { { x { { 2866, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 49641, 10, -4 }, { 59641, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 115263, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 63301, 10, -4 }, { 132583, 10, -4 }, { 123923, 10, -4 }, { 54641, 10, -4 }, { 132583, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 83176, 10, -4 }, { 87162, 10, -4 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 93957, 10, -4 }, { 101928, 10, -4 }, { 112708, 10, -4 }, { 108723, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 57101, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 }, { 123923, 10, -4 }, { 109893, 10, -4 }, { 137953, 10, -4 }, { 123923, 10, -4 }, { 137953, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 40611, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 66401, 10, -4 }, { 68671, 10, -4 }, { 60201, 10, -4 } }, y { { 3567, 10, -3 }, { 5067, 10, -3 }, { 2067, 10, -3 }, { 2701, 10, -3 }, { 4433, 10, -3 }, { 5933, 10, -3 }, { 4201, 10, -3 }, { -2933, 10, -3 }, { -3933, 10, -3 }, { 4567, 10, -3 }, { -2433, 10, -3 }, { -3933, 10, -3 }, { -2433, 10, -3 }, { -1433, 10, -3 }, { -2933, 10, -3 }, { -4433, 10, -3 }, { -2933, 10, -3 }, { -933, 10, -3 }, { -3933, 10, -3 }, { 67, 10, -3 }, { -4433, 10, -3 }, { -4433, 10, -3 }, { 567, 10, -3 }, { -5433, 10, -3 }, { -3933, 10, -3 }, { -5433, 10, -3 }, { 1567, 10, -3 }, { -4433, 10, -3 }, { -5933, 10, -3 }, { 2067, 10, -3 }, { -5433, 10, -3 }, { 3067, 10, -3 }, { 1567, 10, -3 }, { 3567, 10, -3 }, { 3067, 10, -3 }, { 2067, 10, -3 }, { 4067, 10, -3 }, { 5567, 10, -3 }, { -3053, 10, -3 }, { -38254, 10, -4 }, { -45156, 10, -4 }, { -19581, 10, -4 }, { -19581, 10, -4 }, { -15407, 10, -4 }, { -8504, 10, -4 }, { -23504, 10, -4 }, { -30407, 10, -4 }, { -4908, 10, -3 }, { -4908, 10, -3 }, { -30407, 10, -4 }, { -23504, 10, -4 }, { -8254, 10, -4 }, { -15156, 10, -4 }, { -45156, 10, -4 }, { -38254, 10, -4 }, { -407, 10, -4 }, { 6496, 10, -4 }, { -38504, 10, -4 }, { -45407, 10, -4 }, { 6746, 10, -4 }, { -156, 10, -4 }, { -5433, 10, -3 }, { -6053, 10, -3 }, { -5433, 10, -3 }, { -3313, 10, -3 }, { -5743, 10, -3 }, { -4123, 10, -3 }, { -6553, 10, -3 }, { -5743, 10, -3 }, { 3377, 10, -3 }, { 947, 10, -3 }, { 1757, 10, -3 }, { 4877, 10, -3 }, { 46039, 10, -4 }, { 4377, 10, -3 }, { 353, 10, -2 }, { 503, 10, -2 }, { 5877, 10, -3 }, { 61039, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 22, 22, 25, 26, 28, 29, 30, 30, 32, 33, 34, 35 }, aid2 { 15, 25, 26, 28, 29, 31, 31, 32, 33, 34, 36, 35, 36 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 931, 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 8 }, { 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 14 }, { 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 '00000371F07B38006000000000000000000000000000000000003C60 80000000000000014000001E04104000000C2CC1D804B2C18340000A8802A4524070C20000250A 1008881D0864C8086032E09591942108609000C8C9871C88C08E10000040000001002000008000 000200000000000000'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 "N-[2-methylsulfonyl-5-[6-(4-phenylpiperazin-1-yl)decanoyl] phenyl]methanesulfonamide" }, { 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 "N-[2-methylsulfonyl-5-[1-oxo-6-(4-phenyl-1-piperazinyl)dec yl]phenyl]methanesulfonamide" }, { 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 "N-[2-methylsulfonyl-5-[6-(4-phenylpiperazin-1-yl)de canoyl]phenyl]methanesulfonamide" }, { 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 "N-[2-methylsulfonyl-5-[6-(4-phenylpiperazin-1-yl)decanoyl] phenyl]methanesulfonamide" }, { 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 "N-[2-methylsulfonyl-5-[6-(4-phenylpiperazin-1-yl)decanoyl] phenyl]methanesulfonamide" }, { 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 "N-[2-mesyl-5-[6-(4-phenylpiperazino)decanoyl]phenyl]methan esulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H41N3O5S2/c1-4-5-11-24(30-18-20-31(21-19-30)25 -12-7-6-8-13-25)14-9-10-15-27(32)23-16-17-28(37(2,33)34)26(22-23)29-38(3,35)36 /h6-8,12-13,16-17,22,24,29H,4-5,9-11,14-15,18-21H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DPOYPBLIDBIWPP-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 { 49, 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 "563.24876376" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H41N3O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "563.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCC(CCCCC(=O)C1=CC(=C(C=C1)S(=O)(=O)C)NS(=O)(=O)C)N2CCN( CC2)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCC(CCCCC(=O)C1=CC(=C(C=C1)S(=O)(=O)C)NS(=O)(=O)C)N2CCN( CC2)C3=CC=CC=C3" }, { 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 "563.24876376" } }, count { heavy-atom 38, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }