PC-Compounds ::= { { id { id cid 22056040 }, 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, 72 }, element { 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, 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, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38 }, aid2 { 30, 32, 8, 11, 12, 13, 14, 18, 21, 24, 23, 24, 7, 25, 61, 27, 62, 9, 10, 39, 13, 40, 41, 14, 42, 43, 15, 44, 45, 16, 46, 47, 48, 49, 50, 51, 17, 52, 53, 17, 54, 55, 56, 57, 19, 20, 21, 58, 22, 59, 23, 23, 60, 25, 26, 27, 28, 29, 30, 63, 31, 64, 31, 65, 33, 66, 67, 34, 35, 36, 68, 37, 69, 38, 70, 38, 71, 72 }, order { single, single, single, single, single, single, single, single, double, single, 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, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 24, ltop 4, lbottom 5, right 25, rtop 26, rbottom 6, parity opposite, type planar } }, 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, 72 }, conformers { { x { { 54641, 10, -4 }, { 90323, 10, -4 }, { 96509, 10, -4 }, { 87354, 10, -4 }, { 102653, 10, -4 }, { 9592, 10, -3 }, { 90084, 10, -4 }, { 92385, 10, -4 }, { 10189, 10, -3 }, { 84942, 10, -4 }, { 97766, 10, -4 }, { 80818, 10, -4 }, { 103952, 10, -4 }, { 87004, 10, -4 }, { 95704, 10, -4 }, { 78755, 10, -4 }, { 86198, 10, -4 }, { 98571, 10, -4 }, { 91128, 10, -4 }, { 108077, 10, -4 }, { 93191, 10, -4 }, { 110139, 10, -4 }, { 102696, 10, -4 }, { 93191, 10, -4 }, { 90084, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 86492, 10, -4 }, { 108087, 10, -4 }, { 102764, 10, -4 }, { 81666, 10, -4 }, { 79189, 10, -4 }, { 101042, 10, -4 }, { 103518, 10, -4 }, { 74621, 10, -4 }, { 79944, 10, -4 }, { 107229, 10, -4 }, { 109705, 10, -4 }, { 80808, 10, -4 }, { 8613, 10, -3 }, { 1019, 10, -2 }, { 96577, 10, -4 }, { 75479, 10, -4 }, { 73003, 10, -4 }, { 89118, 10, -4 }, { 81319, 10, -4 }, { 85235, 10, -4 }, { 112691, 10, -4 }, { 116032, 10, -4 }, { 10212, 10, -3 }, { 9201, 10, -3 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -3744, 10, -3 }, { 41811, 10, -4 }, { 12456, 10, -4 }, { -2184, 10, -3 }, { -2684, 10, -3 }, { -4744, 10, -3 }, { -55488, 10, -4 }, { 32026, 10, -4 }, { 28919, 10, -4 }, { 25347, 10, -4 }, { 48489, 10, -4 }, { 44917, 10, -4 }, { 19134, 10, -4 }, { 15562, 10, -4 }, { 58274, 10, -4 }, { 54702, 10, -4 }, { 61381, 10, -4 }, { 267, 10, -3 }, { -4008, 10, -4 }, { -436, 10, -4 }, { -13793, 10, -4 }, { -10221, 10, -4 }, { -169, 10, -2 }, { -29888, 10, -4 }, { -39393, 10, -4 }, { -4244, 10, -3 }, { -5244, 10, -3 }, { -3744, 10, -3 }, { -5744, 10, -3 }, { -4244, 10, -3 }, { -5244, 10, -3 }, { -4244, 10, -3 }, { -3744, 10, -3 }, { -2744, 10, -3 }, { -4244, 10, -3 }, { -2244, 10, -3 }, { -3744, 10, -3 }, { -2744, 10, -3 }, { 33952, 10, -4 }, { 29125, 10, -4 }, { 35057, 10, -4 }, { 30611, 10, -4 }, { 23035, 10, -4 }, { 43226, 10, -4 }, { 50802, 10, -4 }, { 44712, 10, -4 }, { 38779, 10, -4 }, { 1387, 10, -3 }, { 21446, 10, -4 }, { 15356, 10, -4 }, { 9424, 10, -4 }, { 5848, 10, -3 }, { 64412, 10, -4 }, { 59966, 10, -4 }, { 5239, 10, -3 }, { 6685, 10, -3 }, { 65206, 10, -4 }, { -2082, 10, -4 }, { 3704, 10, -4 }, { -12147, 10, -4 }, { -4744, 10, -3 }, { -61381, 10, -4 }, { -3124, 10, -3 }, { -6364, 10, -3 }, { -5554, 10, -3 }, { -4719, 10, -3 }, { -4719, 10, -3 }, { -2434, 10, -3 }, { -4864, 10, -3 }, { -1624, 10, -3 }, { -4054, 10, -3 }, { -2434, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 18, 19, 20, 21, 22, 26, 26, 27, 28, 29, 30, 33, 33, 34, 35, 36, 37 }, aid2 { 19, 20, 21, 22, 23, 23, 27, 28, 29, 30, 31, 31, 34, 35, 36, 37, 38, 38 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 102, 10, 1 } }, { 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 7 }, { 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 2 }, { 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 5 }, { 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 '00000371F07BA0000000000000000000000000000001620000003C78 81020000000058014000001E00180000000C2CE1980631C683620400A00324624400820C002022 0218A8003E6C980C262284F19B863820E4D01188E807B0C0300E00400100000200000080020000 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 "(2E)-2-(5-benzyloxy-1,2-dihydroindazol-3-ylidene)-5-[4-(1- piperidyl)-1-piperidyl]benzimidazole" }, { 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 "(2E)-2-(5-phenylmethoxy-1,2-dihydroindazol-3-ylidene)-5-[4 -(1-piperidinyl)-1-piperidinyl]benzimidazole" }, { 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 "(2E)-2-(5-phenylmethoxy-1,2-dihydroindazol-3-yliden e)-5-(4-piperidin-1-ylpiperidin-1-yl)benzimidazole" }, { 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 "(2E)-2-(5-phenylmethoxy-1,2-dihydroindazol-3-ylidene)-5-(4 -piperidin-1-ylpiperidin-1-yl)benzimidazole" }, { 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 "(2E)-2-(5-phenylmethoxy-1,2-dihydroindazol-3-ylidene)-5-(4 -piperidin-1-ylpiperidin-1-yl)benzimidazole" }, { 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 "(2E)-2-(5-benzoxyindazolin-3-ylidene)-5-(4-piperidinopiper idino)benzimidazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C31H34N6O/c1-3-7-22(8-4-1)21-38-25-10-12-27-26(20 -25)30(35-34-27)31-32-28-11-9-24(19-29(28)33-31)37-17-13-23(14-18-37)36-15-5-2 -6-16-36/h1,3-4,7-12,19-20,23,34-35H,2,5-6,13-18,21H2/b31-30+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UZSSZEZBAGOTNM-NVQSTNCTSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 48, 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 "506.27940973" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H34N6O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "506.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(CC1)C2CCN(CC2)C3=CC4=NC(=C5C6=C(C=CC(=C6)OCC7=CC=CC= C7)NN5)N=C4C=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(CC1)C2CCN(CC2)C3=CC4=N/C(=C/5\C6=C(C=CC(=C6)OCC7=CC= CC=C7)NN5)/N=C4C=C3" }, { 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 { 645, 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 "506.27940973" } }, count { heavy-atom 38, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }