PC-Compounds ::= { { id { id cid 60607991 }, 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 }, 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, 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, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 3, 4, 6, 14, 14, 16, 21, 9, 10, 17, 21, 48, 26, 29, 30, 11, 31, 32, 12, 33, 34, 13, 35, 36, 13, 37, 38, 39, 40, 15, 18, 41, 18, 20, 19, 23, 42, 45, 22, 43, 44, 21, 46, 47, 24, 25, 49, 50, 51, 27, 52, 28, 53, 27, 28, 54, 55, 56, 57, 58, 59, 60, 61 }, order { double, double, single, single, 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, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 7, top 19, bottom 23, below 42, 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 }, conformers { { x { { 80413, 10, -4 }, { 63776, 10, -4 }, { 81458, 10, -4 }, { 79368, 10, -4 }, { 54641, 10, -4 }, { 90358, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 94426, 10, -4 }, { 96236, 10, -4 }, { 104371, 10, -4 }, { 106181, 10, -4 }, { 110249, 10, -4 }, { 70468, 10, -4 }, { 65468, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 55686, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 8841, 10, -3 }, { 94858, 10, -4 }, { 97945, 10, -4 }, { 90664, 10, -4 }, { 102662, 10, -4 }, { 109943, 10, -4 }, { 112197, 10, -4 }, { 105749, 10, -4 }, { 114556, 10, -4 }, { 115389, 10, -4 }, { 6799, 10, -3 }, { 4269, 10, -3 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 51079, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 31951, 10, -4 }, { 42881, 10, -4 }, { 5135, 10, -3 }, { 49081, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3422, 10, -3 }, { 4269, 10, -3 }, { 4042, 10, -3 } }, y { { 36187, 10, -4 }, { 29801, 10, -4 }, { 46132, 10, -4 }, { 26242, 10, -4 }, { 13868, 10, -4 }, { 35142, 10, -4 }, { 13868, 10, -4 }, { -41132, 10, -4 }, { 26006, 10, -4 }, { 43232, 10, -4 }, { 24961, 10, -4 }, { 42186, 10, -4 }, { 33051, 10, -4 }, { 37232, 10, -4 }, { 45892, 10, -4 }, { 33868, 10, -4 }, { 3868, 10, -4 }, { 43813, 10, -4 }, { -1132, 10, -4 }, { 28868, 10, -4 }, { 18868, 10, -4 }, { -11132, 10, -4 }, { -1132, 10, -4 }, { -16132, 10, -4 }, { -16132, 10, -4 }, { -31132, 10, -4 }, { -26132, 10, -4 }, { -26132, 10, -4 }, { -46132, 10, -4 }, { -46132, 10, -4 }, { 24506, 10, -4 }, { 19821, 10, -4 }, { 49192, 10, -4 }, { 4595, 10, -3 }, { 19001, 10, -4 }, { 22243, 10, -4 }, { 43686, 10, -4 }, { 48371, 10, -4 }, { 28591, 10, -4 }, { 36518, 10, -4 }, { 51556, 10, -4 }, { 6968, 10, -4 }, { 4694, 10, -4 }, { -2209, 10, -4 }, { 47962, 10, -4 }, { 34694, 10, -4 }, { 27791, 10, -4 }, { 16968, 10, -4 }, { -6501, 10, -4 }, { -4232, 10, -4 }, { 4237, 10, -4 }, { -13032, 10, -4 }, { -13032, 10, -4 }, { -29232, 10, -4 }, { -29232, 10, -4 }, { -40763, 10, -4 }, { -49232, 10, -4 }, { -51501, 10, -4 }, { -51501, 10, -4 }, { -49232, 10, -4 }, { -40763, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 14, 15, 16, 17, 22, 22, 24, 25, 26, 26 }, aid2 { 14, 16, 15, 18, 18, 23, 24, 25, 27, 28, 27, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 651, 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 '00000371E07B30006000000000000000000000000001200000003C40 0000000000000001C000001E04104000000C28C1D80432C183C0000A8C0225525070C30190210A 10488899086488082032E09591842008609600E8C8071888800E08000000000000001000000000 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 "N-[2-[4-(dimethylamino)phenyl]-1-methyl-ethyl]-2-[5-(1-pip eridylsulfonyl)-2-thienyl]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-[1-[4-(dimethylamino)phenyl]propan-2-yl]-2-[5-(1-piperid inylsulfonyl)-2-thiophenyl]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-[1-[4-(dimethylamino)phenyl]propan-2-yl]-2-(5-pip eridin-1-ylsulfonylthiophen-2-yl)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-[1-[4-(dimethylamino)phenyl]propan-2-yl]-2-(5-piperidin- 1-ylsulfonylthiophen-2-yl)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-[1-[4-(dimethylamino)phenyl]propan-2-yl]-2-(5-piperidin- 1-ylsulfonylthiophen-2-yl)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-[4-(dimethylamino)phenyl]-1-methyl-ethyl]-2-(5-piperi dinosulfonyl-2-thienyl)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/C22H31N3O3S2/c1-17(15-18-7-9-19(10-8-18)24(2)3)23 -21(26)16-20-11-12-22(29-20)30(27,28)25-13-5-4-6-14-25/h7-12,17H,4-6,13-16H2,1 -3H3,(H,23,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MVOGMMOUDAJXOZ-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 { 37, 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 "449.18068421" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H31N3O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "449.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(CC1=CC=C(C=C1)N(C)C)NC(=O)CC2=CC=C(S2)S(=O)(=O)N3CCCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(CC1=CC=C(C=C1)N(C)C)NC(=O)CC2=CC=C(S2)S(=O)(=O)N3CCCCC3" }, { 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 { 106, 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 "449.18068421" } }, 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 } } }