PC-Compounds ::= { { id { id cid 24792193 }, 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 }, element { br, 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, 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 }, charge { { aid 2, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30 }, aid2 { 31, 8, 8, 24, 25, 10, 11, 16, 20, 25, 50, 17, 24, 51, 52, 12, 32, 33, 13, 34, 35, 14, 36, 37, 15, 38, 39, 15, 40, 41, 42, 43, 17, 19, 21, 20, 21, 22, 22, 45, 23, 44, 46, 47, 24, 48, 49, 26, 27, 28, 29, 53, 30, 54, 31, 55, 31, 56 }, order { 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, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 20, above 7, top 18, bottom 23, below 44, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 97942, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 36971, 10, -4 }, { 5499, 10, -3 }, { 34746, 10, -4 }, { 57216, 10, -4 }, { 40981, 10, -4 }, { 50981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 30771, 10, -4 }, { 35591, 10, -4 }, { 5637, 10, -3 }, { 6119, 10, -3 }, { 3088, 10, -3 }, { 2916, 10, -3 }, { 62802, 10, -4 }, { 61081, 10, -4 }, { 4236, 10, -3 }, { 35395, 10, -4 }, { 56567, 10, -4 }, { 49601, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 23291, 10, -4 }, { 66592, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 } }, y { { -37853, 10, -4 }, { 7147, 10, -4 }, { 22147, 10, -4 }, { -37853, 10, -4 }, { -7853, 10, -4 }, { 22147, 10, -4 }, { -22853, 10, -4 }, { 12147, 10, -4 }, { -37853, 10, -4 }, { 26486, 10, -4 }, { 26486, 10, -4 }, { 36235, 10, -4 }, { 36235, 10, -4 }, { 44053, 10, -4 }, { 44053, 10, -4 }, { 12147, 10, -4 }, { 7147, 10, -4 }, { -7853, 10, -4 }, { 7147, 10, -4 }, { -17853, 10, -4 }, { -2853, 10, -4 }, { -2853, 10, -4 }, { -22853, 10, -4 }, { -32853, 10, -4 }, { -17853, 10, -4 }, { -22853, 10, -4 }, { -32853, 10, -4 }, { -17853, 10, -4 }, { -37853, 10, -4 }, { -22853, 10, -4 }, { -32853, 10, -4 }, { 26486, 10, -4 }, { 20441, 10, -4 }, { 20441, 10, -4 }, { 26486, 10, -4 }, { 41082, 10, -4 }, { 33545, 10, -4 }, { 33545, 10, -4 }, { 41082, 10, -4 }, { 50098, 10, -4 }, { 46743, 10, -4 }, { 46743, 10, -4 }, { 50098, 10, -4 }, { -24053, 10, -4 }, { 10247, 10, -4 }, { -5953, 10, -4 }, { -5953, 10, -4 }, { -17027, 10, -4 }, { -2393, 10, -3 }, { -29053, 10, -4 }, { -44053, 10, -4 }, { -34753, 10, -4 }, { -35953, 10, -4 }, { -11653, 10, -4 }, { -44053, 10, -4 }, { -19753, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 16, 17, 18, 18, 19, 20, 26, 26, 27, 28, 29, 30 }, aid2 { 17, 19, 21, 21, 22, 22, 23, 27, 28, 29, 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 { 628, 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 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 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 6 }, { 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 '00000371E07BB8000010000000000000000000000000000000003060 00000580000000014000001E0054000001AC28C1980430C083D040008902255253008200002502 042888810874EA08603AC0D591942108609680C8CB971888808E0A000040000000201400008000 000040000000000000'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 "N-[3-amino-1-[4-(azepan-1-yl)-3-nitro-phenyl]-3-oxo-propyl ]-4-bromo-benzamide" }, { 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 "N-[3-amino-1-[4-(1-azepanyl)-3-nitrophenyl]-3-oxopropyl]-4 -bromobenzamide" }, { 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 "N-[3-amino-1-[4-(azepan-1-yl)-3-nitrophenyl]-3-oxop ropyl]-4-bromobenzamide" }, { 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 "N-[3-amino-1-[4-(azepan-1-yl)-3-nitrophenyl]-3-oxopropyl]- 4-bromobenzamide" }, { 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 "N-[3-azanyl-1-[4-(azepan-1-yl)-3-nitro-phenyl]-3-oxidanyli dene-propyl]-4-bromanyl-benzamide" }, { 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 "N-[3-amino-1-[4-(azepan-1-yl)-3-nitro-phenyl]-3-keto-propy l]-4-bromo-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H25BrN4O4/c23-17-8-5-15(6-9-17)22(29)25-18(14- 21(24)28)16-7-10-19(20(13-16)27(30)31)26-11-3-1-2-4-12-26/h5-10,13,18H,1-4,11- 12,14H2,(H2,24,28)(H,25,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FRKFWQBZGVXPIZ-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 { 34, 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 "488.10592" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H25BrN4O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "489.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCCN(CC1)C2=C(C=C(C=C2)C(CC(=O)N)NC(=O)C3=CC=C(C=C3)Br)[ N+](=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCCN(CC1)C2=C(C=C(C=C2)C(CC(=O)N)NC(=O)C3=CC=C(C=C3)Br)[ N+](=O)[O-]" }, { 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 { 121, 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 "488.10592" } }, count { heavy-atom 31, 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 } } }