PC-Compounds ::= { { id { id cid 70483310 }, 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 }, element { s, 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, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 29, 31, 18, 28, 7, 8, 11, 9, 10, 14, 25, 28, 57, 9, 32, 33, 10, 34, 35, 36, 37, 38, 39, 12, 40, 41, 13, 42, 43, 15, 44, 45, 16, 17, 18, 46, 47, 19, 48, 20, 49, 22, 21, 50, 21, 51, 52, 23, 24, 25, 53, 26, 54, 27, 27, 55, 56, 29, 30, 58, 59, 60, 61, 62, 63, 64 }, order { 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, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 29, above 1, top 28, bottom 30, below 58, 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 }, conformers { { x { { 80622, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 66401, 10, -4 }, { 57932, 10, -4 }, { 60201, 10, -4 }, { 86822, 10, -4 }, { 80622, 10, -4 }, { 74422, 10, -4 } }, y { { 65, 10, -1 }, { 2, 10, 0 }, { 45, 10, -1 }, { -25, 10, -1 }, { -45, 10, -1 }, { 45, 10, -1 }, { -3, 10, 0 }, { -3, 10, 0 }, { -4, 10, 0 }, { -4, 10, 0 }, { -15, 10, -1 }, { -1, 10, 0 }, { 0, 10, 0 }, { -55, 10, -1 }, { 5, 10, -1 }, { -6, 10, 0 }, { -6, 10, 0 }, { 15, 10, -1 }, { -7, 10, 0 }, { -7, 10, 0 }, { -75, 10, -1 }, { 2, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { 35, 10, -1 }, { 2, 10, 0 }, { 3, 10, 0 }, { 5, 10, 0 }, { 6, 10, 0 }, { 65, 10, -1 }, { 75, 10, -1 }, { -24174, 10, -4 }, { -31077, 10, -4 }, { -31077, 10, -4 }, { -24174, 10, -4 }, { -38923, 10, -4 }, { -45826, 10, -4 }, { -45826, 10, -4 }, { -38923, 10, -4 }, { -9174, 10, -4 }, { -16077, 10, -4 }, { -15826, 10, -4 }, { -8923, 10, -4 }, { 5826, 10, -4 }, { -1077, 10, -4 }, { -826, 10, -4 }, { 6077, 10, -4 }, { -569, 10, -2 }, { -569, 10, -2 }, { -731, 10, -2 }, { -731, 10, -2 }, { -812, 10, -2 }, { 331, 10, -2 }, { 88, 10, -2 }, { 169, 10, -2 }, { 331, 10, -2 }, { 481, 10, -2 }, { 662, 10, -2 }, { 70369, 10, -4 }, { 681, 10, -2 }, { 59631, 10, -4 }, { 75, 10, -1 }, { 812, 10, -2 }, { 75, 10, -1 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy }, aid1 { 14, 14, 16, 17, 19, 20, 22, 22, 23, 24, 25, 26, 29 }, aid2 { 16, 17, 19, 20, 21, 21, 23, 24, 25, 26, 27, 27, 30 } } } } } }, 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 { 559, 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 5 }, { 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 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 "2021.05.07" }, value binary '00000371F07B30004000000000000000000000000000000000003C60 80000000000000014000001E04100000000C0CC5D804B2C083C000088802A55250008200002502 100888010864C8086032C09591942108609400C8C9871C89C08E00000040000000000000008000 000000000000000000'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-methylsulfanyl-N-[3-[5-(4-phenylpiperazin-1-yl)pentanoyl ]phenyl]propanamide" }, { 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-(methylthio)-N-[3-[1-oxo-5-(4-phenyl-1-piperazinyl)penty l]phenyl]propanamide" }, { 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-methylsulfanyl-N-[3-[5-(4-phenylpiperazin-1-yl)pe ntanoyl]phenyl]propanamide" }, { 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-methylsulfanyl-N-[3-[5-(4-phenylpiperazin-1-yl)pentanoyl ]phenyl]propanamide" }, { 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-methylsulfanyl-N-[3-[5-(4-phenylpiperazin-1-yl)pentanoyl ]phenyl]propanamide" }, { 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-(methylthio)-N-[3-[5-(4-phenylpiperazino)pentanoyl]pheny l]propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H33N3O2S/c1-20(31-2)25(30)26-22-10-8-9-21(19-2 2)24(29)13-6-7-14-27-15-17-28(18-16-27)23-11-4-3-5-12-23/h3-5,8-12,19-20H,6-7, 13-18H2,1-2H3,(H,26,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DNYNFHQVCZMBFH-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 { 41, 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 "439.22934848" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H33N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "439.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C(=O)NC1=CC=CC(=C1)C(=O)CCCCN2CCN(CC2)C3=CC=CC=C3)SC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C(=O)NC1=CC=CC(=C1)C(=O)CCCCN2CCN(CC2)C3=CC=CC=C3)SC" }, { 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 { 78, 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 "439.22934848" } }, 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 } } }