PC-Compounds ::= { { id { id cid 3816676 }, 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 }, element { br, s, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 5, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 18, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 32, 6, 7, 9, 26, 17, 19, 21, 14, 15, 16, 18, 42, 17, 43, 44, 12, 13, 17, 33, 14, 34, 35, 15, 36, 37, 38, 39, 40, 41, 18, 19, 21, 20, 22, 23, 22, 24, 25, 45, 27, 46, 27, 47, 28, 29, 48, 30, 49, 31, 50, 32, 51, 32, 52 }, order { single, double, double, single, single, double, double, 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, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 54641, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 44641, 10, -4 }, { 64641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 89561, 10, -4 }, { 89561, 10, -4 }, { 98622, 10, -4 }, { 54641, 10, -4 }, { 98622, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 49272, 10, -4 }, { 23291, 10, -4 }, { 3403, 10, -3 }, { 8949, 10, -3 }, { 8949, 10, -3 }, { 103979, 10, -4 }, { 103979, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 } }, y { { -4905, 10, -3 }, { -905, 10, -3 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { -905, 10, -3 }, { -905, 10, -3 }, { -905, 10, -3 }, { 2095, 10, -3 }, { 95, 10, -3 }, { 4595, 10, -3 }, { 3095, 10, -3 }, { 3595, 10, -3 }, { 2095, 10, -3 }, { 3095, 10, -3 }, { 1595, 10, -3 }, { 1595, 10, -3 }, { 3595, 10, -3 }, { 595, 10, -3 }, { 2095, 10, -3 }, { 1595, 10, -3 }, { 95, 10, -3 }, { 595, 10, -3 }, { 21297, 10, -4 }, { 603, 10, -4 }, { 16158, 10, -4 }, { -1905, 10, -3 }, { 5742, 10, -4 }, { -2405, 10, -3 }, { -2405, 10, -3 }, { -3405, 10, -3 }, { -3405, 10, -3 }, { -3905, 10, -3 }, { 3715, 10, -3 }, { 407, 10, -2 }, { 407, 10, -2 }, { 22027, 10, -4 }, { 15124, 10, -4 }, { 29873, 10, -4 }, { 36776, 10, -4 }, { 112, 10, -2 }, { 112, 10, -2 }, { 405, 10, -3 }, { 4905, 10, -3 }, { 4905, 10, -3 }, { 27496, 10, -4 }, { -5596, 10, -4 }, { 19279, 10, -4 }, { 2621, 10, -4 }, { -2095, 10, -3 }, { -2095, 10, -3 }, { -3715, 10, -3 }, { -3715, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 20, 20, 22, 23, 24, 25, 26, 26, 28, 29, 30, 31 }, aid2 { 22, 23, 24, 25, 27, 27, 28, 29, 30, 31, 32, 32 } } } } } }, 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 { 912, 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 "2021.10.14" }, value ival 7 }, { 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 2 }, { 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 5 }, { 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 '00000371E07B38004010000000000000000000000000000000003C60 81000000000000814000001E0450400001AD0CC1D8043001834000028802A55250704200102400 040888198800E8082032809531842100209000888BD71D89808E80010000001000000002000000 200000000000000000'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 "1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxo-2-naphthyl]p iperidine-4-carboxamide" }, { 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 "1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxo-2-naphthalen yl]-4-piperidinecarboxamide" }, { 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 "1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2- yl]piperidine-4-carboxamide" }, { 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 "1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2- yl]piperidine-4-carboxamide" }, { 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 "1-[3-[(4-bromophenyl)sulfonylamino]-1,4-bis(oxidanylidene) naphthalen-2-yl]piperidine-4-carboxamide" }, { 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 "1-[3-(brosylamino)-1,4-diketo-2-naphthyl]isonipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H20BrN3O5S/c23-14-5-7-15(8-6-14)32(30,31)25-18 -19(26-11-9-13(10-12-26)22(24)29)21(28)17-4-2-1-3-16(17)20(18)27/h1-8,13,25H,9 -12H2,(H2,24,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NCBMMENYJHPYPJ-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 { 26, 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 "517.03070" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H20BrN3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "518.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1C(=O)N)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC= C(C=C4)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1C(=O)N)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC= C(C=C4)Br" }, { 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 { 135, 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 "517.03070" } }, count { heavy-atom 32, 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 } } }