PC-Compounds ::= { { id { id cid 60544678 }, 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 }, element { s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24 }, aid2 { 3, 4, 6, 20, 14, 8, 14, 26, 10, 35, 22, 24, 9, 11, 25, 10, 13, 16, 27, 28, 29, 14, 15, 30, 31, 17, 32, 19, 33, 34, 18, 36, 18, 37, 38, 21, 22, 39, 40, 41, 23, 42, 43, 24, 44, 45 }, order { double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 11, below 25, 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 }, conformers { { x { { 106603, 10, -4 }, { 63301, 10, -4 }, { 101603, 10, -4 }, { 111603, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 115263, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 86822, 10, -4 }, { 80622, 10, -4 }, { 74422, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 83913, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 92573, 10, -4 }, { 111972, 10, -4 }, { 97942, 10, -4 }, { 111972, 10, -4 }, { 118363, 10, -4 }, { 120632, 10, -4 }, { 112163, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 1317, 10, -3 }, { 817, 10, -3 }, { 2183, 10, -3 }, { 451, 10, -3 }, { -683, 10, -3 }, { 817, 10, -3 }, { -2183, 10, -3 }, { -183, 10, -3 }, { -683, 10, -3 }, { -183, 10, -3 }, { 817, 10, -3 }, { -683, 10, -3 }, { -1683, 10, -3 }, { -183, 10, -3 }, { -183, 10, -3 }, { -683, 10, -3 }, { -2183, 10, -3 }, { -1683, 10, -3 }, { -683, 10, -3 }, { 1817, 10, -3 }, { -183, 10, -3 }, { -1683, 10, -3 }, { -683, 10, -3 }, { -1683, 10, -3 }, { -803, 10, -3 }, { -1303, 10, -3 }, { 817, 10, -3 }, { 1437, 10, -3 }, { 817, 10, -3 }, { -1158, 10, -3 }, { -1158, 10, -3 }, { -1993, 10, -3 }, { 2919, 10, -4 }, { 2919, 10, -4 }, { 1127, 10, -3 }, { -373, 10, -3 }, { -2803, 10, -3 }, { -1993, 10, -3 }, { 128, 10, -2 }, { 2127, 10, -3 }, { 23539, 10, -4 }, { 437, 10, -3 }, { -1993, 10, -3 }, { -373, 10, -3 }, { -1993, 10, -3 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 9, 9, 10, 13, 16, 17, 19, 19, 21, 23 }, aid2 { 22, 24, 11, 10, 13, 16, 17, 18, 18, 21, 22, 23, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 504, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B30004000000000000000000000000000000000003C40 0000000000000001C000001E04104000000C28C19A04BEC092C81002A802357754708280203102 2008D8A13864980820F2C0D191842008609600C8C8071889808E00000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[1-[2-(methanesulfonamido)phenyl]ethyl]-3-(3-pyridyl)pro panamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[1-[2-(methanesulfonamido)phenyl]ethyl]-3-(3-pyridinyl)p ropanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[1-[2-(methanesulfonamido)phenyl]ethyl]-3-pyridin -3-ylpropanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[1-[2-(methanesulfonamido)phenyl]ethyl]-3-pyridin-3-ylpr opanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[1-[2-(methylsulfonylamino)phenyl]ethyl]-3-pyridin-3-yl- propanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[1-[2-(methanesulfonamido)phenyl]ethyl]-3-(3-pyridyl)pro pionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H21N3O3S/c1-13(15-7-3-4-8-16(15)20-24(2,22)23) 19-17(21)10-9-14-6-5-11-18-12-14/h3-8,11-13,20H,9-10H2,1-2H3,(H,19,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FOZVXCXCZZKMIZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 12, 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 "347.13036271" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H21N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "347.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C1=CC=CC=C1NS(=O)(=O)C)NC(=O)CCC2=CN=CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C1=CC=CC=C1NS(=O)(=O)C)NC(=O)CCC2=CN=CC=C2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 965, 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 "347.13036271" } }, count { heavy-atom 24, 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 } } }