PC-Compound ::= { id { id cid 4687933 }, 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 }, element { cl, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 15, 15, 15, 16, 17, 18, 18, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 30, 12, 14, 19, 12, 14, 15, 9, 14, 34, 16, 17, 38, 19, 21, 43, 10, 12, 31, 11, 32, 33, 13, 17, 16, 18, 19, 35, 36, 20, 37, 22, 39, 23, 40, 24, 41, 42, 23, 44, 45, 25, 46, 47, 26, 27, 28, 48, 29, 49, 30, 50, 30, 51 }, order { single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 12, below 31, 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 }, conformers { { x { { 152481, 10, -4 }, { 58772, 10, -4 }, { 84892, 10, -4 }, { 93257, 10, -4 }, { 73701, 10, -4 }, { 67094, 10, -4 }, { 46783, 10, -4 }, { 96887, 10, -4 }, { 59674, 10, -4 }, { 49889, 10, -4 }, { 46783, 10, -4 }, { 63758, 10, -4 }, { 3732, 10, -3 }, { 75763, 10, -4 }, { 80405, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 2866, 10, -3 }, { 90183, 10, -4 }, { 2866, 10, -3 }, { 106665, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 113369, 10, -4 }, { 123147, 10, -4 }, { 126221, 10, -4 }, { 129851, 10, -4 }, { 135999, 10, -4 }, { 139629, 10, -4 }, { 142703, 10, -4 }, { 58059, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 66436, 10, -4 }, { 82738, 10, -4 }, { 75153, 10, -4 }, { 58819, 10, -4 }, { 48709, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 104332, 10, -4 }, { 111917, 10, -4 }, { 94981, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 115702, 10, -4 }, { 108117, 10, -4 }, { 122064, 10, -4 }, { 127945, 10, -4 }, { 137904, 10, -4 }, { 143786, 10, -4 } }, y { { 18798, 10, -4 }, { 18846, 10, -4 }, { -4753, 10, -4 }, { 4923, 10, -4 }, { 9115, 10, -4 }, { -5655, 10, -4 }, { -26613, 10, -4 }, { 21859, 10, -4 }, { 1049, 10, -4 }, { -1013, 10, -4 }, { -10518, 10, -4 }, { 10177, 10, -4 }, { -13566, 10, -4 }, { -67, 10, -3 }, { 16535, 10, -4 }, { -23566, 10, -4 }, { -18566, 10, -4 }, { -8566, 10, -4 }, { 14439, 10, -4 }, { -28566, 10, -4 }, { 19763, 10, -4 }, { -13566, 10, -4 }, { -23566, 10, -4 }, { 27182, 10, -4 }, { 25086, 10, -4 }, { 1557, 10, -3 }, { 32506, 10, -4 }, { 13474, 10, -4 }, { 3041, 10, -3 }, { 20894, 10, -4 }, { -4937, 10, -4 }, { 5183, 10, -4 }, { -14, 10, -3 }, { -1182, 10, -3 }, { 22279, 10, -4 }, { 19829, 10, -4 }, { -18566, 10, -4 }, { -32506, 10, -4 }, { -2366, 10, -4 }, { -34766, 10, -4 }, { 14018, 10, -4 }, { 16468, 10, -4 }, { 27758, 10, -4 }, { -10466, 10, -4 }, { -26666, 10, -4 }, { 32927, 10, -4 }, { 30477, 10, -4 }, { 1097, 10, -3 }, { 38406, 10, -4 }, { 7575, 10, -4 }, { 3501, 10, -3 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 11, 11, 13, 13, 16, 18, 20, 22, 25, 25, 26, 27, 28, 29 }, aid2 { 16, 17, 10, 13, 17, 16, 18, 20, 22, 23, 23, 26, 27, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 652, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07BB000040000000000000000000000000162C00000306000 00000000005801F400001E02100000000C2AC19E243DC0F3C99000A80335775400828020310720 08D9A1B866988860F2C193B1942008689722C8C8071889C08E8400000000020000080000000004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[2-(4-chlorophenyl)ethyl]-2-[4-(1H-indol-3-ylmethyl)-2,5-d ioxo-imidazolidin-1-yl]acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[2-(4-chlorophenyl)ethyl]-2-[4-(1H-indol-3-ylmethyl)-2,5-d ioxo-1-imidazolidinyl]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[2-(4-chlorophenyl)ethyl]-2-[4-(1H-indol-3-ylmethyl)-2,5-d ioxoimidazolidin-1-yl]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[2-(4-chlorophenyl)ethyl]-2-[4-(1H-indol-3-ylmethyl)-2,5-b is(oxidanylidene)imidazolidin-1-yl]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[2-(4-chlorophenyl)ethyl]-2-[4-(1H-indol-3-ylmethyl)-2,5-d iketo-imidazolidin-1-yl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C22H21ClN4O3/c23-16-7-5-14(6-8-16)9-10-24-20(28)13- 27-21(29)19(26-22(27)30)11-15-12-25-18-4-2-1-3-17(15)18/h1-8,12,19,25H,9-11,13 H2,(H,24,28)(H,26,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "NZNKIIOSKRQEEY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 32, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 424130218, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C22H21ClN4O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 42488014, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=CC=C2C(=C1)C(=CN2)CC3C(=O)N(C(=O)N3)CC(=O)NCCC4=CC=C(C=C4 )Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=CC=C2C(=C1)C(=CN2)CC3C(=O)N(C(=O)N3)CC(=O)NCCC4=CC=C(C=C4 )Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 943, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 424130218, 10, -6 } } }, count { heavy-atom 30, 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 8 } }