PC-Compounds ::= { { id { id cid 24789209 }, 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, 64, 65 }, element { 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, 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 }, charge { { aid 1, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 24, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35 }, aid2 { 7, 7, 23, 25, 9, 10, 15, 18, 23, 54, 16, 25, 61, 62, 11, 36, 37, 12, 38, 39, 13, 40, 41, 14, 42, 43, 14, 44, 45, 46, 47, 16, 19, 20, 18, 20, 21, 22, 48, 21, 49, 50, 51, 25, 52, 53, 24, 26, 55, 56, 27, 29, 28, 30, 31, 33, 32, 57, 34, 58, 32, 59, 60, 35, 63, 35, 64, 65 }, order { 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, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 18, above 6, top 17, bottom 22, below 48, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 77331, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 25369, 10, -4 }, { 4234, 10, -3 }, { 6036, 10, -3 }, { 40115, 10, -4 }, { 62585, 10, -4 }, { 4635, 10, -3 }, { 5635, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 8627, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 8627, 10, -3 }, { 95331, 10, -4 }, { 95331, 10, -4 }, { 40961, 10, -4 }, { 3614, 10, -3 }, { 6656, 10, -3 }, { 61739, 10, -4 }, { 34529, 10, -4 }, { 3625, 10, -3 }, { 66451, 10, -4 }, { 68171, 10, -4 }, { 40764, 10, -4 }, { 4773, 10, -3 }, { 5497, 10, -3 }, { 61936, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 3732, 10, -3 }, { 46675, 10, -4 }, { 38705, 10, -4 }, { 6538, 10, -3 }, { 70791, 10, -4 }, { 74776, 10, -4 }, { 54641, 10, -4 }, { 86199, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 86199, 10, -4 }, { 100688, 10, -4 }, { 100688, 10, -4 } }, y { { -1922, 10, -3 }, { -3422, 10, -3 }, { 2578, 10, -3 }, { -422, 10, -3 }, { -3422, 10, -3 }, { 1078, 10, -3 }, { -2422, 10, -3 }, { 1078, 10, -3 }, { -38559, 10, -4 }, { -38559, 10, -4 }, { -48308, 10, -4 }, { -48308, 10, -4 }, { -56126, 10, -4 }, { -56126, 10, -4 }, { -2422, 10, -3 }, { -1922, 10, -3 }, { -422, 10, -3 }, { 578, 10, -3 }, { -1922, 10, -3 }, { -922, 10, -3 }, { -922, 10, -3 }, { 1078, 10, -3 }, { 2078, 10, -3 }, { 2578, 10, -3 }, { 578, 10, -3 }, { 3578, 10, -3 }, { 4078, 10, -3 }, { 5078, 10, -3 }, { 4078, 10, -3 }, { 35433, 10, -4 }, { 5578, 10, -3 }, { 5078, 10, -3 }, { 56126, 10, -4 }, { 40572, 10, -4 }, { 50988, 10, -4 }, { -32514, 10, -4 }, { -38559, 10, -4 }, { -38559, 10, -4 }, { -32514, 10, -4 }, { -45618, 10, -4 }, { -53156, 10, -4 }, { -53156, 10, -4 }, { -45618, 10, -4 }, { -58817, 10, -4 }, { -62171, 10, -4 }, { -62171, 10, -4 }, { -58817, 10, -4 }, { 1198, 10, -3 }, { -2232, 10, -3 }, { -612, 10, -3 }, { -612, 10, -3 }, { 15529, 10, -4 }, { 15529, 10, -4 }, { 768, 10, -3 }, { 19954, 10, -4 }, { 26856, 10, -4 }, { 3768, 10, -3 }, { 29234, 10, -4 }, { 6198, 10, -3 }, { 5388, 10, -3 }, { 768, 10, -3 }, { 1698, 10, -3 }, { 62326, 10, -4 }, { 37451, 10, -4 }, { 54109, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 16, 17, 17, 18, 19, 26, 26, 27, 27, 28, 28, 29, 30, 31, 33, 34 }, aid2 { 16, 19, 20, 20, 21, 22, 21, 27, 29, 28, 30, 31, 33, 32, 34, 32, 35, 35 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 733, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 7 }, { 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 '00000371E07BB8000000000000000000000000000000000000003060 C0000580000000C15400001E00140000000C28C1980430C0C3D040008902255253008200002102 0028888108748A08603AC0D591942008609680C8C8071888C08E88000240001000201000048000 200040000000000000'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 "3-[4-(azepan-1-yl)-3-nitro-phenyl]-3-[[2-(1-naphthyl)acety l]amino]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 "3-[4-(1-azepanyl)-3-nitrophenyl]-3-[[2-(1-naphthalenyl)-1- oxoethyl]amino]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 "3-[4-(azepan-1-yl)-3-nitrophenyl]-3-[(2-naphthalen-1-ylace tyl)amino]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 "3-[4-(azepan-1-yl)-3-nitrophenyl]-3-[(2-naphthalen-1-ylace tyl)amino]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 "3-[4-(azepan-1-yl)-3-nitro-phenyl]-3-(2-naphthalen-1-yleth anoylamino)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 "3-[4-(azepan-1-yl)-3-nitro-phenyl]-3-[[2-(1-naphthyl)acety l]amino]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/C27H30N4O4/c28-26(32)18-23(29-27(33)17-20-10-7-9- 19-8-3-4-11-22(19)20)21-12-13-24(25(16-21)31(34)35)30-14-5-1-2-6-15-30/h3-4,7- 13,16,23H,1-2,5-6,14-15,17-18H2,(H2,28,32)(H,29,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FTKBPJRLKMTGBE-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 { 39, 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 "474.22670545" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H30N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "474.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCCN(CC1)C2=C(C=C(C=C2)C(CC(=O)N)NC(=O)CC3=CC=CC4=CC=CC= C43)[N+](=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCCN(CC1)C2=C(C=C(C=C2)C(CC(=O)N)NC(=O)CC3=CC=CC4=CC=CC= C43)[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 "2021.05.07" }, value fval { 121, 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 "474.22670545" } }, count { heavy-atom 35, 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 } } }