PC-Compounds ::= { { id { id cid 70458138 }, 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 }, element { s, 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, 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, 2, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 3, 27, 30, 19, 29, 8, 9, 12, 10, 11, 15, 26, 29, 56, 10, 32, 33, 11, 34, 35, 36, 37, 38, 39, 13, 40, 41, 14, 42, 43, 16, 44, 45, 17, 18, 19, 46, 47, 20, 48, 21, 49, 22, 23, 50, 23, 51, 24, 25, 52, 26, 53, 28, 54, 27, 28, 55, 31, 57, 58, 59, 60, 61, 62 }, order { double, single, single, double, 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, double, 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, single } }, stereo { tetrahedral { center 1, above 3, top 27, bottom 30, below -1, 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 }, conformers { { x { { 2866, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 95388, 10, -4 }, { 91403, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 94651, 10, -4 }, { 66592, 10, -4 }, { 94651, 10, -4 }, { 66592, 10, -4 }, { 80622, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 40611, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 60841, 10, -4 }, { 54641, 10, -4 }, { 48441, 10, -4 } }, y { { 425, 10, -2 }, { 275, 10, -2 }, { 525, 10, -2 }, { 525, 10, -2 }, { -175, 10, -2 }, { -375, 10, -2 }, { 525, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -75, 10, -2 }, { -25, 10, -2 }, { 75, 10, -2 }, { -475, 10, -2 }, { 125, 10, -2 }, { -525, 10, -2 }, { -525, 10, -2 }, { 225, 10, -2 }, { -625, 10, -2 }, { -625, 10, -2 }, { 275, 10, -2 }, { -675, 10, -2 }, { 375, 10, -2 }, { 225, 10, -2 }, { 425, 10, -2 }, { 375, 10, -2 }, { 275, 10, -2 }, { 575, 10, -2 }, { 375, 10, -2 }, { 675, 10, -2 }, { -16674, 10, -4 }, { -23577, 10, -4 }, { -23577, 10, -4 }, { -16674, 10, -4 }, { -31423, 10, -4 }, { -38326, 10, -4 }, { -38326, 10, -4 }, { -31423, 10, -4 }, { -8577, 10, -4 }, { -1674, 10, -4 }, { -1423, 10, -4 }, { -8326, 10, -4 }, { 6423, 10, -4 }, { 13326, 10, -4 }, { 13577, 10, -4 }, { 6674, 10, -4 }, { -494, 10, -2 }, { -494, 10, -2 }, { -656, 10, -2 }, { -656, 10, -2 }, { -737, 10, -2 }, { 406, 10, -2 }, { 163, 10, -2 }, { 244, 10, -2 }, { 556, 10, -2 }, { 42869, 10, -4 }, { 344, 10, -2 }, { 32131, 10, -4 }, { 675, 10, -2 }, { 737, 10, -2 }, { 675, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 15, 15, 17, 18, 20, 21, 22, 22, 24, 25, 26, 27 }, aid2 { 30, 17, 18, 20, 21, 23, 23, 24, 25, 26, 28, 27, 28 } } } } } }, 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 { 615, 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 9 }, { 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 '00000371E07B30004000000000000000000000000000000000003C60 80000000000000014000001E04100000000C0CC1D804B2C183C0000A8802A5525040C20000250A 1008881D0864C8086032E09591942108609400C8C9871C89C08E10000040000001002000008000 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-methylsulfinyl-5-[5-(4-phenylpiperazin-1-yl)pentanoyl ]phenyl]acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[2-methylsulfinyl-5-[1-oxo-5-(4-phenyl-1-piperazinyl)pen tyl]phenyl]acetamide" }, { 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-methylsulfinyl-5-[5-(4-phenylpiperazin-1-yl)pe ntanoyl]phenyl]acetamide" }, { 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-methylsulfinyl-5-[5-(4-phenylpiperazin-1-yl)pentanoyl ]phenyl]acetamide" }, { 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-methylsulfinyl-5-[5-(4-phenylpiperazin-1-yl)pentanoyl ]phenyl]ethanamide" }, { 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-methylsulfinyl-5-[5-(4-phenylpiperazino)pentanoyl]phe nyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H31N3O3S/c1-19(28)25-22-18-20(11-12-24(22)31(2 )30)23(29)10-6-7-13-26-14-16-27(17-15-26)21-8-4-3-5-9-21/h3-5,8-9,11-12,18H,6- 7,10,13-17H2,1-2H3,(H,25,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SSNAIKKHXKLJCV-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 { 27, 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 "441.20861303" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H31N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "441.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1=C(C=CC(=C1)C(=O)CCCCN2CCN(CC2)C3=CC=CC=C3)S(=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1=C(C=CC(=C1)C(=O)CCCCN2CCN(CC2)C3=CC=CC=C3)S(=O)C" }, { 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 { 889, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "441.20861303" } }, count { heavy-atom 31, 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 } } }