PC-Compounds ::= { { id { id cid 59026353 }, 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 }, element { o, o, o, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 31, 31, 33, 33, 33, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 30, 33, 32, 35, 34, 36, 13, 14, 15, 16, 17, 18, 7, 21, 25, 22, 9, 27, 28, 11, 12, 13, 37, 12, 38, 39, 40, 41, 42, 43, 16, 44, 45, 17, 46, 47, 48, 49, 50, 51, 19, 20, 21, 22, 23, 52, 24, 53, 24, 54, 55, 26, 27, 28, 29, 56, 31, 30, 57, 32, 32, 58, 34, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, double, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 54641, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 91152, 10, -4 }, { 97584, 10, -4 }, { 89446, 10, -4 }, { 81331, 10, -4 }, { 98622, 10, -4 }, { 89561, 10, -4 }, { 94527, 10, -4 }, { 103996, 10, -4 }, { 96476, 10, -4 }, { 87935, 10, -4 }, { 8456, 10, -3 }, { 10096, 10, -3 }, { 87776, 10, -4 }, { 104176, 10, -4 }, { 1008, 10, -2 }, { 94208, 10, -4 }, { 110609, 10, -4 }, { 97425, 10, -4 }, { 84269, 10, -4 }, { 113825, 10, -4 }, { 107233, 10, -4 }, { 89561, 10, -4 }, { 80622, 10, -4 }, { 98622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 97973, 10, -4 }, { 106979, 10, -4 }, { 10883, 10, -3 }, { 99691, 10, -4 }, { 90697, 10, -4 }, { 84053, 10, -4 }, { 825, 10, -2 }, { 80678, 10, -4 }, { 79124, 10, -4 }, { 107087, 10, -4 }, { 101094, 10, -4 }, { 81648, 10, -4 }, { 87642, 10, -4 }, { 108058, 10, -4 }, { 109611, 10, -4 }, { 114696, 10, -4 }, { 8055, 10, -3 }, { 119906, 10, -4 }, { 109227, 10, -4 }, { 103979, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -29233, 10, -4 }, { -49233, 10, -4 }, { -34233, 10, -4 }, { 32436, 10, -4 }, { 13499, 10, -4 }, { -18887, 10, -4 }, { -13144, 10, -4 }, { -44441, 10, -4 }, { -49579, 10, -4 }, { 49425, 10, -4 }, { 52641, 10, -4 }, { 59233, 10, -4 }, { 41905, 10, -4 }, { 24916, 10, -4 }, { 30487, 10, -4 }, { 15448, 10, -4 }, { 21019, 10, -4 }, { 403, 10, -3 }, { -3489, 10, -4 }, { 2081, 10, -4 }, { -12958, 10, -4 }, { -3647, 10, -4 }, { -7387, 10, -4 }, { -14907, 10, -4 }, { -28886, 10, -4 }, { -34233, 10, -4 }, { -34025, 10, -4 }, { -44233, 10, -4 }, { -29233, 10, -4 }, { -34233, 10, -4 }, { -49233, 10, -4 }, { -44233, 10, -4 }, { -34233, 10, -4 }, { -29233, 10, -4 }, { -59233, 10, -4 }, { -29233, 10, -4 }, { 4427, 10, -3 }, { 47206, 10, -4 }, { 56523, 10, -4 }, { 64534, 10, -4 }, { 61479, 10, -4 }, { 46739, 10, -4 }, { 38922, 10, -4 }, { 29751, 10, -4 }, { 21933, 10, -4 }, { 31432, 10, -4 }, { 36686, 10, -4 }, { 14503, 10, -4 }, { 9249, 10, -4 }, { 16184, 10, -4 }, { 24002, 10, -4 }, { 6744, 10, -4 }, { 1313, 10, -4 }, { -8596, 10, -4 }, { -20778, 10, -4 }, { -30904, 10, -4 }, { -23033, 10, -4 }, { -55433, 10, -4 }, { -38982, 10, -4 }, { -38982, 10, -4 }, { -24483, 10, -4 }, { -24483, 10, -4 }, { -59233, 10, -4 }, { -65433, 10, -4 }, { -59233, 10, -4 }, { -23864, 10, -4 }, { -26133, 10, -4 }, { -34602, 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 }, aid1 { 6, 6, 7, 8, 8, 9, 18, 18, 19, 19, 20, 21, 23, 25, 25, 26, 26, 28, 29, 30, 31 }, aid2 { 7, 21, 22, 9, 27, 28, 19, 20, 21, 22, 23, 24, 24, 26, 27, 28, 29, 31, 30, 32, 32 } } } } } }, 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 { 705, 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 8 }, { 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 9 }, { 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 '00000371F07BB0000000000000000000000018000001600000003C78 81000000000058B1FE00001E00080000000D0CE19E063EC6F3080400A20334674400920C2021B2 001898203EFC980D66E2C4F1DB96BC2AE6C819CAE807B0D0B30E20400102040240004080020408 048000000000000000'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 "4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]indazol-1-yl]-7- methoxy-6-(2-methoxyethoxy)cinnoline" }, { 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 "4-[4-[4-(cyclopropylmethyl)-1-piperazinyl]-1-indazolyl]-7- methoxy-6-(2-methoxyethoxy)cinnoline" }, { 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 "4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]indazol-1-yl]-7- methoxy-6-(2-methoxyethoxy)cinnoline" }, { 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 "4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]indazol-1-yl]-7- methoxy-6-(2-methoxyethoxy)cinnoline" }, { 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 "4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]indazol-1-yl]-7- methoxy-6-(2-methoxyethoxy)cinnoline" }, { 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 "4-[4-[4-(cyclopropylmethyl)piperazino]indazol-1-yl]-7-meth oxy-6-(2-methoxyethoxy)cinnoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H32N6O3/c1-34-12-13-36-27-14-20-22(15-26(27)35 -2)30-28-17-25(20)33-24-5-3-4-23(21(24)16-29-33)32-10-8-31(9-11-32)18-19-6-7-1 9/h3-5,14-17,19H,6-13,18H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MBJBPHOGIBIAHU-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "488.25358890" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H32N6O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "488.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COCCOC1=C(C=C2C(=C1)C(=CN=N2)N3C4=C(C=N3)C(=CC=C4)N5CCN(CC 5)CC6CC6)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COCCOC1=C(C=C2C(=C1)C(=CN=N2)N3C4=C(C=N3)C(=CC=C4)N5CCN(CC 5)CC6CC6)OC" }, { 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 { 778, 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 "488.25358890" } }, count { heavy-atom 36, 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 } } }