PC-Compounds ::= { { id { id cid 70458593 }, 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, 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 } }, 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, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 3, 26, 29, 18, 28, 8, 9, 12, 10, 11, 14, 25, 28, 53, 10, 31, 32, 11, 33, 34, 35, 36, 37, 38, 13, 39, 40, 15, 41, 42, 16, 17, 18, 43, 44, 20, 45, 21, 46, 19, 23, 24, 22, 47, 22, 48, 49, 25, 50, 27, 51, 26, 27, 52, 30, 54, 55, 56, 57, 58, 59 }, 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, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 3, top 26, bottom 29, 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 }, conformers { { x { { 2866, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 63301, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 123923, 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 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 104048, 10, -4 }, { 100063, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 115263, 10, -4 }, { 101233, 10, -4 }, { 129292, 10, -4 }, { 115263, 10, -4 }, { 129292, 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 { { 275, 10, -2 }, { 125, 10, -2 }, { 375, 10, -2 }, { 375, 10, -2 }, { -225, 10, -2 }, { -325, 10, -2 }, { 375, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { -375, 10, -2 }, { -225, 10, -2 }, { -175, 10, -2 }, { -75, 10, -2 }, { -375, 10, -2 }, { -25, 10, -2 }, { -325, 10, -2 }, { -475, 10, -2 }, { 75, 10, -2 }, { 125, 10, -2 }, { -375, 10, -2 }, { -525, 10, -2 }, { -475, 10, -2 }, { 225, 10, -2 }, { 75, 10, -2 }, { 275, 10, -2 }, { 225, 10, -2 }, { 125, 10, -2 }, { 425, 10, -2 }, { 225, 10, -2 }, { 525, 10, -2 }, { -31423, 10, -4 }, { -38326, 10, -4 }, { -1275, 10, -3 }, { -1275, 10, -3 }, { -4225, 10, -3 }, { -4225, 10, -3 }, { -23577, 10, -4 }, { -16674, 10, -4 }, { -16423, 10, -4 }, { -23326, 10, -4 }, { -8577, 10, -4 }, { -1674, 10, -4 }, { -1423, 10, -4 }, { -8326, 10, -4 }, { -263, 10, -2 }, { -506, 10, -2 }, { -344, 10, -2 }, { -587, 10, -2 }, { -506, 10, -2 }, { 256, 10, -2 }, { 13, 10, -2 }, { 94, 10, -2 }, { 406, 10, -2 }, { 27869, 10, -4 }, { 194, 10, -2 }, { 17131, 10, -4 }, { 525, 10, -2 }, { 587, 10, -2 }, { 525, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 14, 14, 16, 17, 19, 19, 20, 21, 23, 24, 25, 26 }, aid2 { 29, 16, 17, 20, 21, 23, 24, 22, 22, 25, 27, 26, 27 } } } } } }, 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 { 601, 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 8 }, { 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 1008881D0864C8086032E09591942108609400C8C9871C88808E10000040000001002000008000 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-[4-(4-phenylpiperazin-1-yl)butanoyl] 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-4-(4-phenyl-1-piperazinyl)but yl]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-[4-(4-phenylpiperazin-1-yl)bu tanoyl]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-[4-(4-phenylpiperazin-1-yl)butanoyl] 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-[4-(4-phenylpiperazin-1-yl)butanoyl] 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-[4-(4-phenylpiperazino)butanoyl]phen yl]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/C23H29N3O3S/c1-18(27)24-21-17-19(10-11-23(21)30(2 )29)22(28)9-6-12-25-13-15-26(16-14-25)20-7-4-3-5-8-20/h3-5,7-8,10-11,17H,6,9,1 2-16H2,1-2H3,(H,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FHHVVBCIABOVNB-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 { 24, 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 "427.19296297" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H29N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "427.6" }, { 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)CCCN2CCN(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)CCCN2CCN(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 "427.19296297" } }, count { heavy-atom 30, 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 } } }