PC-Compounds ::= { { id { id cid 59530546 }, 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, 66, 67, 68, 69, 70, 71 }, element { 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 25, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 36, 37 }, aid2 { 26, 8, 20, 21, 13, 19, 55, 12, 26, 56, 14, 19, 7, 9, 10, 11, 17, 18, 12, 15, 38, 39, 40, 41, 42, 43, 44, 45, 46, 16, 14, 16, 15, 47, 48, 24, 49, 25, 50, 23, 28, 51, 52, 29, 53, 54, 24, 25, 26, 27, 31, 57, 58, 30, 32, 59, 60, 61, 62, 63, 64, 33, 35, 34, 65, 36, 66, 34, 67, 68, 37, 69, 37, 70, 71 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 7, 10, 0 }, { 35, 10, -1 }, { 53047, 10, -4 }, { 55, 10, -1 }, { 36953, 10, -4 }, { 85, 10, -1 }, { 8, 10, 0 }, { 4, 10, 0 }, { 9, 10, 0 }, { 9366, 10, -3 }, { 7634, 10, -3 }, { 5, 10, 0 }, { 5, 10, 0 }, { 4, 10, 0 }, { 35, 10, -1 }, { 55, 10, -1 }, { 85, 10, -1 }, { 7, 10, 0 }, { 45, 10, -1 }, { 25, 10, -1 }, { 4, 10, 0 }, { 7, 10, 0 }, { 45, 10, -1 }, { 8, 10, 0 }, { 65, 10, -1 }, { 65, 10, -1 }, { 5366, 10, -3 }, { 2, 10, 0 }, { 35, 10, -1 }, { 5366, 10, -3 }, { 3634, 10, -3 }, { 626, 10, -2 }, { 45, 10, -1 }, { 3634, 10, -3 }, { 626, 10, -2 }, { 7166, 10, -3 }, { 7166, 10, -3 }, { 84631, 10, -4 }, { 931, 10, -2 }, { 95369, 10, -4 }, { 9676, 10, -3 }, { 9903, 10, -3 }, { 9056, 10, -3 }, { 7324, 10, -3 }, { 7097, 10, -3 }, { 7944, 10, -3 }, { 288, 10, -2 }, { 612, 10, -2 }, { 912, 10, -2 }, { 669, 10, -2 }, { 26077, 10, -4 }, { 19174, 10, -4 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 5894, 10, -3 }, { 519, 10, -2 }, { 831, 10, -2 }, { 588, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 25369, 10, -4 }, { 29631, 10, -4 }, { 319, 10, -2 }, { 40369, 10, -4 }, { 3097, 10, -3 }, { 62528, 10, -4 }, { 45, 10, -1 }, { 3097, 10, -3 }, { 62528, 10, -4 }, { 77018, 10, -4 }, { 77018, 10, -4 } }, y { { -5502, 10, -4 }, { -14162, 10, -4 }, { 21281, 10, -4 }, { -14162, 10, -4 }, { 21281, 10, -4 }, { -48803, 10, -4 }, { -40143, 10, -4 }, { -5502, 10, -4 }, { -57463, 10, -4 }, { -43803, 10, -4 }, { -53803, 10, -4 }, { -5502, 10, -4 }, { 11819, 10, -4 }, { 11819, 10, -4 }, { 3158, 10, -4 }, { 3158, 10, -4 }, { -31483, 10, -4 }, { -40143, 10, -4 }, { 27117, 10, -4 }, { -14162, 10, -4 }, { -22822, 10, -4 }, { -22822, 10, -4 }, { 37117, 10, -4 }, { -22822, 10, -4 }, { -31483, 10, -4 }, { -14162, 10, -4 }, { 42117, 10, -4 }, { -22822, 10, -4 }, { -31483, 10, -4 }, { 52117, 10, -4 }, { 42117, 10, -4 }, { 3677, 10, -3 }, { 57117, 10, -4 }, { 52117, 10, -4 }, { 57463, 10, -4 }, { 41909, 10, -4 }, { 52325, 10, -4 }, { -60564, 10, -4 }, { -62833, 10, -4 }, { -54364, 10, -4 }, { -49173, 10, -4 }, { -40703, 10, -4 }, { -38434, 10, -4 }, { -48434, 10, -4 }, { -56903, 10, -4 }, { -59173, 10, -4 }, { 3158, 10, -4 }, { 3158, 10, -4 }, { -31483, 10, -4 }, { -45512, 10, -4 }, { -8056, 10, -4 }, { -12042, 10, -4 }, { -26808, 10, -4 }, { -18837, 10, -4 }, { 23207, 10, -4 }, { -19532, 10, -4 }, { -17453, 10, -4 }, { -31483, 10, -4 }, { -19722, 10, -4 }, { -28192, 10, -4 }, { -25922, 10, -4 }, { -28383, 10, -4 }, { -36852, 10, -4 }, { -34583, 10, -4 }, { 39017, 10, -4 }, { 30571, 10, -4 }, { 63317, 10, -4 }, { 55217, 10, -4 }, { 63663, 10, -4 }, { 38788, 10, -4 }, { 55446, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 5, 5, 7, 7, 8, 8, 12, 13, 13, 14, 17, 18, 22, 22, 23, 23, 27, 27, 30, 30, 31, 32, 33, 35, 36 }, aid2 { 13, 19, 14, 19, 17, 18, 12, 15, 16, 14, 16, 15, 24, 25, 24, 25, 27, 31, 30, 32, 33, 35, 34, 36, 34, 37, 37 } } } } } }, 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 { 752, 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 3 }, { 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 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 "2021.10.14" }, value binary '00000371F07FA0000000000000000000000000000001600000003060 C1800000000058C1F400001E00100000000E08C19F0433D0F7C99000A8032772740082802DA512 A00999213874D88868B2C0DDD1942508689402C8C9A71888C08FC0008200041000208001040008 200040000000000000'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 "4-tert-butyl-N-[6-(diethylamino)-2-(1-naphthyl)-3H-benzimi dazol-5-yl]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 "4-tert-butyl-N-[6-(diethylamino)-2-(1-naphthalenyl)-3H-ben zimidazol-5-yl]benzamide" }, { 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 "4-tert-butyl-N-[6-(diethylamino)-2-naphthale n-1-yl-3H-benzimidazol-5-yl]benzamide" }, { 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 "4-tert-butyl-N-[6-(diethylamino)-2-naphthalen-1-yl-3H-benz imidazol-5-yl]benzamide" }, { 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 "4-tert-butyl-N-[6-(diethylamino)-2-naphthalen-1-yl-3H-benz imidazol-5-yl]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 "4-tert-butyl-N-[6-(diethylamino)-2-(1-naphthyl)-3H-benzimi dazol-5-yl]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/C32H34N4O/c1-6-36(7-2)29-20-27-26(33-30(34-27)25- 14-10-12-21-11-8-9-13-24(21)25)19-28(29)35-31(37)22-15-17-23(18-16-22)32(3,4)5 /h8-20H,6-7H2,1-5H3,(H,33,34)(H,35,37)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CBJITDWFQCMAPQ-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 { 78, 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 "490.27326172" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C32H34N4O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "490.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CC)C1=C(C=C2C(=C1)N=C(N2)C3=CC=CC4=CC=CC=C43)NC(=O)C5= CC=C(C=C5)C(C)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CC)C1=C(C=C2C(=C1)N=C(N2)C3=CC=CC4=CC=CC=C43)NC(=O)C5= CC=C(C=C5)C(C)(C)C" }, { 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 { 61, 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 "490.27326172" } }, count { heavy-atom 37, 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 } } }