PC-Compounds ::= { { id { id cid 2803133 }, 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 }, element { s, 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, 1, 2, 3, 3, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31 }, aid2 { 4, 5, 6, 20, 21, 10, 17, 11, 12, 9, 16, 21, 21, 24, 51, 10, 18, 32, 19, 33, 13, 34, 35, 14, 36, 37, 15, 38, 39, 15, 40, 41, 42, 43, 17, 44, 45, 46, 47, 48, 49, 50, 22, 23, 25, 26, 29, 52, 30, 53, 27, 28, 27, 54, 28, 55, 56, 57, 31, 58, 31, 59, 60 }, 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, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 18, below 32, parity any, type tetrahedral }, tetrahedral { center 10, above 3, top 9, bottom 19, below 33, 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 }, conformers { { x { { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 73301, 10, -4 }, { 53301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 3422, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 }, { 68671, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { -3, 10, 0 }, { 1, 10, 0 }, { 45, 10, -1 }, { -3, 10, 0 }, { -3, 10, 0 }, { -4, 10, 0 }, { 25, 10, -1 }, { 1, 10, 0 }, { 3, 10, 0 }, { 4, 10, 0 }, { -45, 10, -1 }, { -45, 10, -1 }, { -55, 10, -1 }, { -55, 10, -1 }, { -6, 10, 0 }, { 3, 10, 0 }, { 4, 10, 0 }, { 25, 10, -1 }, { 45, 10, -1 }, { -2, 10, 0 }, { 15, 10, -1 }, { 4, 10, 0 }, { 55, 10, -1 }, { 0, 10, 0 }, { -15, 10, -1 }, { -15, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { 45, 10, -1 }, { 6, 10, 0 }, { 55, 10, -1 }, { 238, 10, -2 }, { 462, 10, -2 }, { -39174, 10, -4 }, { -46077, 10, -4 }, { -46077, 10, -4 }, { -39174, 10, -4 }, { -53923, 10, -4 }, { -60826, 10, -4 }, { -60826, 10, -4 }, { -53923, 10, -4 }, { -6475, 10, -3 }, { -6475, 10, -3 }, { 24174, 10, -4 }, { 31077, 10, -4 }, { 38923, 10, -4 }, { 45826, 10, -4 }, { 30369, 10, -4 }, { 219, 10, -2 }, { 19631, 10, -4 }, { 131, 10, -2 }, { 338, 10, -2 }, { 581, 10, -2 }, { -181, 10, -2 }, { -181, 10, -2 }, { -19, 10, -2 }, { -19, 10, -2 }, { 419, 10, -2 }, { 662, 10, -2 }, { 581, 10, -2 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 10, 19, 19, 20, 20, 22, 23, 24, 24, 25, 26, 29, 30 }, aid2 { 18, 19, 22, 23, 25, 26, 29, 30, 27, 28, 27, 28, 31, 31 } } } } } }, 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 { 691, 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 4 }, { 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 '00000371E07B30006000000000000000000000000000000000003C78 81000000000000014000001E04104000000C3CE1D80633C183C00402840224424070C200102102 09088818086C888A2622C0B1998730086CD003D8E82790C0A00E00040000000000000008000000 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 "3-methyl-2-phenyl-N-[4-(1-piperidylsulfonyl)phenyl]morphol ine-4-carbothioamide" }, { 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 "3-methyl-2-phenyl-N-[4-(1-piperidinylsulfonyl)phenyl]-4-mo rpholinecarbothioamide" }, { 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 "3-methyl-2-phenyl-N-(4-piperidin-1-ylsulfonylphenyl )morpholine-4-carbothioamide" }, { 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 "3-methyl-2-phenyl-N-(4-piperidin-1-ylsulfonylphenyl)morpho line-4-carbothioamide" }, { 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 "3-methyl-2-phenyl-N-(4-piperidin-1-ylsulfonylphenyl)morpho line-4-carbothioamide" }, { 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 "3-methyl-2-phenyl-N-(4-piperidinosulfonylphenyl)morpholine -4-carbothioamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H29N3O3S2/c1-18-22(19-8-4-2-5-9-19)29-17-16-26 (18)23(30)24-20-10-12-21(13-11-20)31(27,28)25-14-6-3-7-15-25/h2,4-5,8-13,18,22 H,3,6-7,14-17H2,1H3,(H,24,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SBSLEILIJQINBR-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 { 33, 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 "459.16503414" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H29N3O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "459.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C(OCCN1C(=S)NC2=CC=C(C=C2)S(=O)(=O)N3CCCCC3)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C(OCCN1C(=S)NC2=CC=C(C=C2)S(=O)(=O)N3CCCCC3)C4=CC=CC=C4" }, { 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 { 102, 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 "459.16503414" } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }