PC-Compounds ::= { { id { id cid 60510736 }, 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 }, element { s, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 22, 22, 23, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 31 }, aid2 { 3, 4, 8, 26, 24, 9, 10, 13, 11, 12, 14, 21, 24, 51, 31, 60, 11, 32, 33, 12, 34, 35, 36, 37, 38, 39, 15, 40, 41, 16, 42, 43, 17, 18, 44, 45, 46, 19, 47, 20, 48, 21, 49, 21, 50, 23, 24, 54, 55, 25, 52, 53, 27, 28, 29, 30, 29, 56, 30, 57, 58, 59, 61, 62, 63 }, 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, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 71962, 10, -4 }, { 71962, 10, -4 }, { 81962, 10, -4 }, { 61962, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 49272, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 66592, 10, -4 }, { 83722, 10, -4 }, { 85991, 10, -4 }, { 77522, 10, -4 } }, y { { 575, 10, -2 }, { -25, 10, -2 }, { 575, 10, -2 }, { 575, 10, -2 }, { -475, 10, -2 }, { -575, 10, -2 }, { -25, 10, -2 }, { 675, 10, -2 }, { -425, 10, -2 }, { -575, 10, -2 }, { -475, 10, -2 }, { -625, 10, -2 }, { -425, 10, -2 }, { -625, 10, -2 }, { -325, 10, -2 }, { -725, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { 275, 10, -2 }, { 475, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { 425, 10, -2 }, { 425, 10, -2 }, { 725, 10, -2 }, { -3775, 10, -3 }, { -3775, 10, -3 }, { -63326, 10, -4 }, { -56423, 10, -4 }, { -41674, 10, -4 }, { -48577, 10, -4 }, { -6725, 10, -3 }, { -6725, 10, -3 }, { -48326, 10, -4 }, { -41423, 10, -4 }, { -56674, 10, -4 }, { -63577, 10, -4 }, { -725, 10, -2 }, { -787, 10, -2 }, { -725, 10, -2 }, { -306, 10, -2 }, { -306, 10, -2 }, { -144, 10, -2 }, { -144, 10, -2 }, { 6, 10, -2 }, { 11674, 10, -4 }, { 18577, 10, -4 }, { 18326, 10, -4 }, { 11423, 10, -4 }, { 294, 10, -2 }, { 294, 10, -2 }, { 456, 10, -2 }, { 456, 10, -2 }, { 706, 10, -2 }, { 67131, 10, -4 }, { 756, 10, -2 }, { 77869, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 17, 18, 19, 20, 25, 25, 26, 26, 27, 28 }, aid2 { 17, 18, 19, 20, 21, 21, 27, 28, 29, 30, 29, 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 { 642, 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 2 }, { 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 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 "2021.05.07" }, value binary '00000371F07BB0004000000000000000000000000000000000003C60 80000000000000014000001E04104000000C08C1D80432C183C00002880225525070C200102102 00088899086488086032C09191942008609400C8C8071888808E18000000000000003000000000 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-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-[4-(methylsu lfamoyl)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 "N-[4-[(4-ethyl-1-piperazinyl)methyl]phenyl]-3-[4-(methylsu lfamoyl)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 "N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-[4-(m ethylsulfamoyl)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 "N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-[4-(methylsu lfamoyl)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 "N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-[4-(methylsu lfamoyl)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 "N-[4-[(4-ethylpiperazino)methyl]phenyl]-3-[4-(methylsulfam oyl)phenyl]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/C23H32N4O3S/c1-3-26-14-16-27(17-15-26)18-20-4-9-2 1(10-5-20)25-23(28)13-8-19-6-11-22(12-7-19)31(29,30)24-2/h4-7,9-12,24H,3,8,13- 18H2,1-2H3,(H,25,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BKTAVHAGURGWQT-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 { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "444.21951207" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H32N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "444.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1CCN(CC1)CC2=CC=C(C=C2)NC(=O)CCC3=CC=C(C=C3)S(=O)(=O)NC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1CCN(CC1)CC2=CC=C(C=C2)NC(=O)CCC3=CC=C(C=C3)S(=O)(=O)NC" }, { 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 { 901, 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 "444.21951207" } }, count { heavy-atom 31, 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 } } }