PC-Compounds ::= { { id { id cid 60535798 }, 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 }, element { br, s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 7, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 6, 7, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 23, 4, 5, 9, 18, 18, 23, 17, 11, 11, 15, 16, 17, 19, 38, 28, 13, 14, 17, 29, 15, 30, 31, 16, 32, 33, 34, 35, 36, 37, 20, 21, 39, 40, 22, 41, 24, 25, 23, 42, 26, 43, 27, 44, 28, 45, 28, 46 }, order { single, double, double, single, single, single, single, double, single, double, 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, double, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 30878, 10, -4 }, { 22788, 10, -4 }, { 20878, 10, -4 }, { 40878, 10, -4 }, { 22218, 10, -4 }, { 74179, 10, -4 }, { 82839, 10, -4 }, { 30878, 10, -4 }, { 39538, 10, -4 }, { 74179, 10, -4 }, { 30878, 10, -4 }, { 22218, 10, -4 }, { 39538, 10, -4 }, { 22218, 10, -4 }, { 39538, 10, -4 }, { 30878, 10, -4 }, { 30878, 10, -4 }, { 39538, 10, -4 }, { 38968, 10, -4 }, { 48198, 10, -4 }, { 35878, 10, -4 }, { 25878, 10, -4 }, { 56859, 10, -4 }, { 48198, 10, -4 }, { 65519, 10, -4 }, { 56859, 10, -4 }, { 65519, 10, -4 }, { 36247, 10, -4 }, { 20097, 10, -4 }, { 16112, 10, -4 }, { 45644, 10, -4 }, { 41659, 10, -4 }, { 16112, 10, -4 }, { 20097, 10, -4 }, { 41659, 10, -4 }, { 45644, 10, -4 }, { 44908, 10, -4 }, { 37418, 10, -4 }, { 33432, 10, -4 }, { 44865, 10, -4 }, { 39522, 10, -4 }, { 56859, 10, -4 }, { 42829, 10, -4 }, { 70888, 10, -4 }, { 56859, 10, -4 } }, y { { -59239, 10, -4 }, { -25761, 10, -4 }, { -41639, 10, -4 }, { -25761, 10, -4 }, { -25761, 10, -4 }, { 19239, 10, -4 }, { 59239, 10, -4 }, { 44239, 10, -4 }, { -15761, 10, -4 }, { 19239, 10, -4 }, { 49239, 10, -4 }, { 4239, 10, -4 }, { -761, 10, -4 }, { -761, 10, -4 }, { -10761, 10, -4 }, { -10761, 10, -4 }, { 14239, 10, -4 }, { -35761, 10, -4 }, { 29239, 10, -4 }, { -41639, 10, -4 }, { 34239, 10, -4 }, { -51149, 10, -4 }, { -51149, 10, -4 }, { 29239, 10, -4 }, { 44239, 10, -4 }, { 34239, 10, -4 }, { 49239, 10, -4 }, { 44239, 10, -4 }, { 7339, 10, -4 }, { 5065, 10, -4 }, { -1837, 10, -4 }, { -1837, 10, -4 }, { 5065, 10, -4 }, { -9684, 10, -4 }, { -16587, 10, -4 }, { -16587, 10, -4 }, { -9684, 10, -4 }, { 16139, 10, -4 }, { 35065, 10, -4 }, { 28163, 10, -4 }, { -39723, 10, -4 }, { -56165, 10, -4 }, { 23039, 10, -4 }, { 47339, 10, -4 }, { 31139, 10, -4 }, { 55439, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 18, 20, 21, 21, 22, 24, 25, 26, 27 }, aid2 { 18, 23, 20, 22, 24, 25, 23, 26, 27, 28, 28 } } } } } }, 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 { 665, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 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 "2021.05.07" }, value binary '00000371E07B38006010000000000000000000000001200000003C40 0000000000000001C000001E04544000012D08C1D80430C182D0400A8D0225525370C30190200A 146888990864AA082032A09191842008609600A8CA171480000E08000000000000001000000000 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 "1-[(5-bromo-2-thienyl)sulfonyl]-N-[(4-nitrophenyl)methyl]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 "2021.05.07" }, value sval "1-[(5-bromo-2-thiophenyl)sulfonyl]-N-[(4-nitrophenyl)methy l]-4-piperidinecarboxamide" }, { 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 "1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-nitrophenyl) methyl]piperidine-4-carboxamide" }, { 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 "1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-nitrophenyl)methyl] piperidine-4-carboxamide" }, { 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 "1-(5-bromanylthiophen-2-yl)sulfonyl-N-[(4-nitrophenyl)meth yl]piperidine-4-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[(5-bromo-2-thienyl)sulfonyl]-N-(4-nitrobenzyl)isonipeco tamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H18BrN3O5S2/c18-15-5-6-16(27-15)28(25,26)20-9- 7-13(8-10-20)17(22)19-11-12-1-3-14(4-2-12)21(23)24/h1-6,13H,7-11H2,(H,19,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MBXNNSXCWCBGSV-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 { 32, 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 "486.98713" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H18BrN3O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "488.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCC1C(=O)NCC2=CC=C(C=C2)[N+](=O)[O-])S(=O)(=O)C3=CC=C (S3)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCC1C(=O)NCC2=CC=C(C=C2)[N+](=O)[O-])S(=O)(=O)C3=CC=C (S3)Br" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 149, 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 "486.98713" } }, count { heavy-atom 28, 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 } } }