PC-Compounds ::= { { id { id cid 71551141 }, 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 }, 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, 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, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 9, 6, 11, 28, 9, 10, 31, 12, 41, 42, 20, 21, 43, 7, 8, 9, 10, 14, 12, 26, 27, 15, 13, 29, 30, 32, 33, 16, 34, 35, 17, 36, 19, 37, 18, 20, 19, 38, 21, 22, 39, 40, 23, 24, 44, 25, 45, 25, 46, 47 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 2, top 7, bottom 8, below 9, 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 }, conformers { { x { { 62619, 10, -4 }, { 54883, 10, -4 }, { 46783, 10, -4 }, { 30857, 10, -4 }, { 54381, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 43709, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 53855, 10, -4 }, { 33931, 10, -4 }, { 61955, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 60927, 10, -4 }, { 2, 10, 0 }, { 68332, 10, -4 }, { 2, 10, 0 }, { 52322, 10, -4 }, { 64264, 10, -4 }, { 78277, 10, -4 }, { 70142, 10, -4 }, { 84155, 10, -4 }, { 80088, 10, -4 }, { 4985, 10, -3 }, { 43936, 10, -4 }, { 60543, 10, -4 }, { 51147, 10, -4 }, { 47892, 10, -4 }, { 48709, 10, -4 }, { 2779, 10, -3 }, { 33704, 10, -4 }, { 64664, 10, -4 }, { 67918, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 46659, 10, -4 }, { 24795, 10, -4 }, { 35014, 10, -4 }, { 50224, 10, -4 }, { 80799, 10, -4 }, { 67621, 10, -4 }, { 90321, 10, -4 }, { 83732, 10, -4 } }, y { { -24793, 10, -4 }, { -10882, 10, -4 }, { -32841, 10, -4 }, { 4382, 10, -4 }, { 29579, 10, -4 }, { -16746, 10, -4 }, { -19793, 10, -4 }, { -723, 10, -3 }, { -24793, 10, -4 }, { -29793, 10, -4 }, { -935, 10, -4 }, { -5134, 10, -4 }, { 4929, 10, -4 }, { -14793, 10, -4 }, { -34793, 10, -4 }, { 14876, 10, -4 }, { -19793, 10, -4 }, { 21508, 10, -4 }, { -29793, 10, -4 }, { 19854, 10, -4 }, { 30644, 10, -4 }, { 20463, 10, -4 }, { 38734, 10, -4 }, { 28553, 10, -4 }, { 37689, 10, -4 }, { -6378, 10, -4 }, { -1034, 10, -4 }, { -13414, 10, -4 }, { 4642, 10, -4 }, { -2634, 10, -4 }, { -38734, 10, -4 }, { -5986, 10, -4 }, { -1133, 10, -3 }, { -648, 10, -4 }, { 6627, 10, -4 }, { -8593, 10, -4 }, { -40993, 10, -4 }, { -16693, 10, -4 }, { -32893, 10, -4 }, { 17332, 10, -4 }, { 5681, 10, -4 }, { 8982, 10, -4 }, { 34179, 10, -4 }, { 14799, 10, -4 }, { 44398, 10, -4 }, { 27905, 10, -4 }, { 42704, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 7, 7, 10, 14, 15, 16, 16, 17, 18, 18, 21, 22, 23, 24 }, aid2 { 20, 21, 8, 10, 14, 15, 17, 19, 18, 20, 19, 21, 22, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 484, 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 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { 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 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 "2021.05.07" }, value binary '00000371E07BA000000000000000000000000000000162C000003060 0000000000005801F400001E00100000000C88C19E043CC0F2C99000A803357754008280203102 2008D9A1B864980860F2C0D5B1942008609400C8C8071C88C08E80000000000200000000000000 040000000000000000'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-(2-aminoethyl)-3-[2-(1H-indol-3-yl)ethylamino]indolin-2- one" }, { 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-(2-aminoethyl)-3-[2-(1H-indol-3-yl)ethylamino]-1H-indol- 2-one" }, { 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-(2-aminoethyl)-3-[2-(1H-indol-3-yl)ethylamino]-1< I>H-indol-2-one" }, { 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-(2-aminoethyl)-3-[2-(1H-indol-3-yl)ethylamino]-1H-indol- 2-one" }, { 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-(2-azanylethyl)-3-[2-(1H-indol-3-yl)ethylamino]-1H-indol -2-one" }, { 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-(2-aminoethyl)-3-[2-(1H-indol-3-yl)ethylamino]oxindole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H22N4O/c21-11-10-20(16-6-2-4-8-18(16)24-19(20) 25)23-12-9-14-13-22-17-7-3-1-5-15(14)17/h1-8,13,22-23H,9-12,21H2,(H,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZYGNMAYEURJWGU-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 { 23, 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 "334.17936134" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H22N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "334.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)C(=CN2)CCNC3(C4=CC=CC=C4NC3=O)CCN" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)C(=CN2)CCNC3(C4=CC=CC=C4NC3=O)CCN" }, { 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 { 829, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "334.17936134" } }, count { heavy-atom 25, 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 } } }