PC-Compounds ::= { { id { id cid 24983002 }, 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, 65, 66, 67, 68, 69 }, element { s, o, o, o, o, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 21, 22, 22, 22, 24, 24, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 4, 5, 9, 26, 20, 23, 10, 20, 49, 20, 21, 50, 23, 24, 55, 28, 29, 14, 15, 16, 14, 17, 18, 34, 15, 17, 19, 35, 16, 18, 19, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 22, 51, 52, 23, 53, 54, 25, 27, 26, 56, 30, 31, 57, 32, 58, 59, 33, 60, 61, 31, 62, 63, 64, 65, 66, 67, 68, 69 }, order { double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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, 65, 66, 67, 68, 69 }, conformers { { x { { 80031, 10, -4 }, { 5405, 10, -3 }, { 71371, 10, -4 }, { 90031, 10, -4 }, { 70031, 10, -4 }, { 3673, 10, -3 }, { 4539, 10, -3 }, { 62711, 10, -4 }, { 80031, 10, -4 }, { 3673, 10, -3 }, { 45092, 10, -4 }, { 29819, 10, -4 }, { 28368, 10, -4 }, { 45092, 10, -4 }, { 29819, 10, -4 }, { 28368, 10, -4 }, { 38876, 10, -4 }, { 3673, 10, -3 }, { 2, 10, 0 }, { 4539, 10, -3 }, { 5405, 10, -3 }, { 5405, 10, -3 }, { 62711, 10, -4 }, { 71371, 10, -4 }, { 71371, 10, -4 }, { 80031, 10, -4 }, { 80031, 10, -4 }, { 88691, 10, -4 }, { 71371, 10, -4 }, { 88691, 10, -4 }, { 88691, 10, -4 }, { 88691, 10, -4 }, { 71371, 10, -4 }, { 51016, 10, -4 }, { 28478, 10, -4 }, { 33444, 10, -4 }, { 51198, 10, -4 }, { 47212, 10, -4 }, { 26383, 10, -4 }, { 23885, 10, -4 }, { 26247, 10, -4 }, { 22262, 10, -4 }, { 35782, 10, -4 }, { 44127, 10, -4 }, { 3303, 10, -3 }, { 4043, 10, -3 }, { 15188, 10, -4 }, { 18068, 10, -4 }, { 31361, 10, -4 }, { 40021, 10, -4 }, { 56171, 10, -4 }, { 60156, 10, -4 }, { 5193, 10, -3 }, { 47945, 10, -4 }, { 57341, 10, -4 }, { 66001, 10, -4 }, { 80031, 10, -4 }, { 90812, 10, -4 }, { 94797, 10, -4 }, { 65265, 10, -4 }, { 6925, 10, -3 }, { 94061, 10, -4 }, { 94061, 10, -4 }, { 94891, 10, -4 }, { 88691, 10, -4 }, { 82491, 10, -4 }, { 77571, 10, -4 }, { 71371, 10, -4 }, { 65171, 10, -4 } }, y { { 41801, 10, -4 }, { -33199, 10, -4 }, { -3199, 10, -4 }, { 41801, 10, -4 }, { 41801, 10, -4 }, { -33199, 10, -4 }, { -18199, 10, -4 }, { 11801, 10, -4 }, { 51801, 10, -4 }, { -43199, 10, -4 }, { -57682, 10, -4 }, { -62033, 10, -4 }, { -57682, 10, -4 }, { -48027, 10, -4 }, { -5158, 10, -3 }, { -48027, 10, -4 }, { -66801, 10, -4 }, { -6071, 10, -3 }, { -6251, 10, -3 }, { -28199, 10, -4 }, { -13199, 10, -4 }, { -3199, 10, -4 }, { 1801, 10, -4 }, { 16801, 10, -4 }, { 26801, 10, -4 }, { 31801, 10, -4 }, { 11801, 10, -4 }, { 56801, 10, -4 }, { 56801, 10, -4 }, { 26801, 10, -4 }, { 16801, 10, -4 }, { 66801, 10, -4 }, { 66801, 10, -4 }, { -59509, 10, -4 }, { -68086, 10, -4 }, { -54122, 10, -4 }, { -49103, 10, -4 }, { -42201, 10, -4 }, { -4642, 10, -3 }, { -53375, 10, -4 }, { -42201, 10, -4 }, { -49103, 10, -4 }, { -72174, 10, -4 }, { -70097, 10, -4 }, { -65685, 10, -4 }, { -65685, 10, -4 }, { -58601, 10, -4 }, { -68401, 10, -4 }, { -30099, 10, -4 }, { -15099, 10, -4 }, { -19025, 10, -4 }, { -12122, 10, -4 }, { 2627, 10, -4 }, { -4276, 10, -4 }, { 14901, 10, -4 }, { 29901, 10, -4 }, { 5601, 10, -4 }, { 50975, 10, -4 }, { 57878, 10, -4 }, { 57878, 10, -4 }, { 50975, 10, -4 }, { 29901, 10, -4 }, { 13701, 10, -4 }, { 66801, 10, -4 }, { 73001, 10, -4 }, { 66801, 10, -4 }, { 66801, 10, -4 }, { 73001, 10, -4 }, { 66801, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 24, 24, 25, 26, 27, 30 }, aid2 { 25, 27, 26, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 78, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371F07BB8004000000000000000000000000000000000003060 C1830000000000010000001E04104000000D88C1D00433C182C00002880025525070C200102102 0008889908648888202AC0D19184200C689602C8C8071080C00E00000000200000000000048040 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-(1-adamantylcarbamoylamino)-N-[3-(diethylsulfamoyl)pheny l]propanamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[[(1-adamantylamino)-oxomethyl]amino]-N-[3-(diethylsulfa moyl)phenyl]propanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-(1-adamantylcarbamoylamino)-N-[3-(diethylsulfamoy l)phenyl]propanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-(1-adamantylcarbamoylamino)-N-[3-(diethylsulfamoyl)pheny l]propanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-(1-adamantylcarbamoylamino)-N-[3-(diethylsulfamoyl)pheny l]propanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-(1-adamantylcarbamoylamino)-N-[3-(diethylsulfamoyl)pheny l]propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H36N4O4S/c1-3-28(4-2)33(31,32)21-7-5-6-20(13-2 1)26-22(29)8-9-25-23(30)27-24-14-17-10-18(15-24)12-19(11-17)16-24/h5-7,13,17-1 9H,3-4,8-12,14-16H2,1-2H3,(H,26,29)(H2,25,27,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WFMOIHBRJQDRJO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 27, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "476.24572682" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H36N4O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "476.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CC)S(=O)(=O)C1=CC=CC(=C1)NC(=O)CCNC(=O)NC23CC4CC(C2)CC (C4)C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CC)S(=O)(=O)C1=CC=CC(=C1)NC(=O)CCNC(=O)NC23CC4CC(C2)CC (C4)C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 116, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "476.24572682" } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }