PC-Compounds ::= { { id { id cid 44051706 }, 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 }, element { 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 17, 18, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 16, 19, 20, 8, 9, 16, 10, 11, 20, 12, 14, 19, 17, 18, 24, 10, 34, 35, 11, 36, 37, 38, 39, 40, 41, 13, 42, 43, 15, 44, 45, 15, 21, 22, 17, 23, 19, 46, 47, 26, 27, 48, 28, 49, 25, 50, 25, 51, 52, 29, 30, 28, 53, 54, 31, 55, 32, 56, 33, 57, 33, 58, 59 }, order { 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, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { 79314, 10, -4 }, { 43211, 10, -4 }, { 118009, 10, -4 }, { 89519, 10, -4 }, { 107804, 10, -4 }, { 46783, 10, -4 }, { 62781, 10, -4 }, { 90582, 10, -4 }, { 97599, 10, -4 }, { 99724, 10, -4 }, { 106742, 10, -4 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 80377, 10, -4 }, { 72297, 10, -4 }, { 59674, 10, -4 }, { 49889, 10, -4 }, { 116947, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 72314, 10, -4 }, { 56917, 10, -4 }, { 62809, 10, -4 }, { 125027, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 123964, 10, -4 }, { 134169, 10, -4 }, { 132044, 10, -4 }, { 142249, 10, -4 }, { 141187, 10, -4 }, { 84396, 10, -4 }, { 89092, 10, -4 }, { 101057, 10, -4 }, { 93132, 10, -4 }, { 96266, 10, -4 }, { 104192, 10, -4 }, { 112927, 10, -4 }, { 108231, 10, -4 }, { 57227, 10, -4 }, { 57227, 10, -4 }, { 52156, 10, -4 }, { 44272, 10, -4 }, { 65812, 10, -4 }, { 5988, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 77336, 10, -4 }, { 50717, 10, -4 }, { 60903, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 118296, 10, -4 }, { 134828, 10, -4 }, { 131386, 10, -4 }, { 147918, 10, -4 }, { 146196, 10, -4 } }, y { { 4867, 10, -4 }, { -377, 10, -3 }, { -31226, 10, -4 }, { -9128, 10, -4 }, { -17231, 10, -4 }, { 13178, 10, -4 }, { -7894, 10, -4 }, { -19071, 10, -4 }, { -3236, 10, -4 }, { -23123, 10, -4 }, { -7287, 10, -4 }, { 21226, 10, -4 }, { 29273, 10, -4 }, { 16226, 10, -4 }, { 26226, 10, -4 }, { -5076, 10, -4 }, { -10968, 10, -4 }, { 1611, 10, -4 }, { 3673, 10, -4 }, { -21282, 10, -4 }, { 11226, 10, -4 }, { 31226, 10, -4 }, { -20968, 10, -4 }, { -15995, 10, -4 }, { -24074, 10, -4 }, { -1539, 10, -3 }, { 16226, 10, -4 }, { 26226, 10, -4 }, { -5447, 10, -4 }, { -19442, 10, -4 }, { 445, 10, -4 }, { -1355, 10, -3 }, { -3607, 10, -4 }, { -18649, 10, -4 }, { -2509, 10, -3 }, { 191, 10, -3 }, { 1063, 10, -4 }, { -28269, 10, -4 }, { -27422, 10, -4 }, { -7709, 10, -4 }, { -1269, 10, -4 }, { 17078, 10, -4 }, { 25373, 10, -4 }, { 32365, 10, -4 }, { 34942, 10, -4 }, { 2484, 10, -4 }, { 7808, 10, -4 }, { 5026, 10, -4 }, { 37426, 10, -4 }, { -24604, 10, -4 }, { -16005, 10, -4 }, { -29974, 10, -4 }, { 13126, 10, -4 }, { 29326, 10, -4 }, { -2935, 10, -4 }, { -25607, 10, -4 }, { 661, 10, -3 }, { -16062, 10, -4 }, { 46, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 14, 14, 15, 17, 21, 22, 23, 24, 26, 26, 27, 29, 30, 31, 32 }, aid2 { 17, 24, 15, 21, 22, 23, 27, 28, 25, 25, 29, 30, 28, 31, 32, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 729, 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 0 }, { 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 4 }, { 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 '00000371E07BB000000000000000000000000000000162C000003C60 8000000000005801D000001E00000000000C08C19E043CC0930C1000A803357754008280203702 2008D821B864D80860F2C095B1942108608600C8C9871889808E00000000000200000000000000 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 "2-[2-(4-benzoylpiperazine-1-carbonyl)pyrrol-1-yl]-1-indoli n-1-yl-ethanone" }, { 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 "2-[2-[(4-benzoyl-1-piperazinyl)-oxomethyl]-1-pyrrolyl]-1-( 2,3-dihydroindol-1-yl)ethanone" }, { 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 "2-[2-(4-benzoylpiperazine-1-carbonyl)pyrrol-1-yl]-1-(2,3-d ihydroindol-1-yl)ethanone" }, { 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 "2-[2-(4-benzoylpiperazine-1-carbonyl)pyrrol-1-yl]-1-(2,3-d ihydroindol-1-yl)ethanone" }, { 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 "1-(2,3-dihydroindol-1-yl)-2-[2-[4-(phenylcarbonyl)piperazi n-1-yl]carbonylpyrrol-1-yl]ethanone" }, { 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 "2-[2-(4-benzoylpiperazine-1-carbonyl)pyrrol-1-yl]-1-indoli n-1-yl-ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H26N4O3/c31-24(30-14-12-20-7-4-5-10-22(20)30)1 9-29-13-6-11-23(29)26(33)28-17-15-27(16-18-28)25(32)21-8-2-1-3-9-21/h1-11,13H, 12,14-19H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZVXVTLBZWMPSTN-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 { 26, 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 "442.20049070" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H26N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "442.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(C2=CC=CC=C21)C(=O)CN3C=CC=C3C(=O)N4CCN(CC4)C(=O)C5=CC =CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(C2=CC=CC=C21)C(=O)CN3C=CC=C3C(=O)N4CCN(CC4)C(=O)C5=CC =CC=C5" }, { 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 { 659, 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 "442.20049070" } }, count { heavy-atom 33, 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 } } }