PC-Compounds ::= { { id { id cid 17366663 }, 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 }, element { br, o, o, o, o, o, 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, 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, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 30, 30, 30, 31 }, aid2 { 27, 21, 30, 31, 57, 32, 58, 31, 32, 10, 11, 14, 12, 13, 15, 19, 20, 46, 12, 33, 34, 13, 35, 36, 37, 38, 39, 40, 16, 41, 42, 17, 43, 44, 18, 19, 21, 22, 20, 23, 45, 24, 26, 27, 47, 25, 48, 28, 49, 28, 50, 29, 51, 29, 52, 53, 54, 55, 56, 32 }, order { 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, single, single, double, double, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 100182, 10, -4 }, { 61042, 10, -4 }, { 63082, 10, -4 }, { 37101, 10, -4 }, { 54421, 10, -4 }, { 45761, 10, -4 }, { 45044, 10, -4 }, { 64614, 10, -4 }, { 32152, 10, -4 }, { 4815, 10, -3 }, { 51722, 10, -4 }, { 57935, 10, -4 }, { 61507, 10, -4 }, { 35259, 10, -4 }, { 74399, 10, -4 }, { 32152, 10, -4 }, { 77506, 10, -4 }, { 2269, 10, -3 }, { 37988, 10, -4 }, { 2269, 10, -3 }, { 70827, 10, -4 }, { 87291, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 73934, 10, -4 }, { 90397, 10, -4 }, { 5369, 10, -4 }, { 83719, 10, -4 }, { 54364, 10, -4 }, { 54421, 10, -4 }, { 45761, 10, -4 }, { 47945, 10, -4 }, { 42012, 10, -4 }, { 46459, 10, -4 }, { 54035, 10, -4 }, { 63199, 10, -4 }, { 55623, 10, -4 }, { 61713, 10, -4 }, { 67645, 10, -4 }, { 35053, 10, -4 }, { 2912, 10, -3 }, { 74605, 10, -4 }, { 80537, 10, -4 }, { 44188, 10, -4 }, { 34078, 10, -4 }, { 91431, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 0, 10, 0 }, { 69793, 10, -4 }, { 0, 10, 0 }, { 85645, 10, -4 }, { 58978, 10, -4 }, { 50223, 10, -4 }, { 49749, 10, -4 }, { 68451, 10, -4 }, { 31731, 10, -4 } }, y { { 65136, 10, -4 }, { 56887, 10, -4 }, { 106396, 10, -4 }, { 111396, 10, -4 }, { 121396, 10, -4 }, { 96396, 10, -4 }, { 35815, 10, -4 }, { 39939, 10, -4 }, { 8153, 10, -4 }, { 4532, 10, -3 }, { 28372, 10, -4 }, { 47382, 10, -4 }, { 30434, 10, -4 }, { 33752, 10, -4 }, { 42001, 10, -4 }, { 24247, 10, -4 }, { 51506, 10, -4 }, { 212, 10, -2 }, { 162, 10, -2 }, { 112, 10, -2 }, { 5895, 10, -3 }, { 53569, 10, -4 }, { 262, 10, -2 }, { 62, 10, -2 }, { 212, 10, -2 }, { 68455, 10, -4 }, { 63074, 10, -4 }, { 112, 10, -2 }, { 70517, 10, -4 }, { 6433, 10, -3 }, { 111396, 10, -4 }, { 106396, 10, -4 }, { 51516, 10, -4 }, { 46193, 10, -4 }, { 25095, 10, -4 }, { 22619, 10, -4 }, { 50658, 10, -4 }, { 53135, 10, -4 }, { 24237, 10, -4 }, { 2956, 10, -3 }, { 39949, 10, -4 }, { 34626, 10, -4 }, { 35805, 10, -4 }, { 41128, 10, -4 }, { 162, 10, -2 }, { 2259, 10, -4 }, { 48954, 10, -4 }, { 324, 10, -2 }, { 0, 10, 0 }, { 243, 10, -2 }, { 73069, 10, -4 }, { 81, 10, -2 }, { 7641, 10, -3 }, { 68471, 10, -4 }, { 68945, 10, -4 }, { 6019, 10, -3 }, { 109496, 10, -4 }, { 108296, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 16, 16, 17, 17, 18, 18, 20, 21, 22, 23, 24, 25, 26, 27 }, aid2 { 19, 20, 18, 19, 21, 22, 20, 23, 24, 26, 27, 25, 28, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 515, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B38000010000000000000000000000001600000003C60 8000000000005801F400001E0050080001AC0CC19E063ECEF3C99600A80334F74C028288203122 2408D9A07E6CB80D66E2C4F19B94302866D011C9EA1790C0E00E80100010000A00000020002000 140000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[[4-[(5-bromo-2-methoxy-phenyl)methyl]piperazin-1-yl]met hyl]-1H-indole;oxalic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[[4-[(5-bromo-2-methoxyphenyl)methyl]-1-piperazinyl]meth yl]-1H-indole;oxalic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]meth yl]-1H-indole;oxalic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]meth yl]-1H-indole;oxalic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[[4-[(5-bromanyl-2-methoxy-phenyl)methyl]piperazin-1-yl] methyl]-1H-indole;ethanedioic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[[4-(5-bromo-2-methoxy-benzyl)piperazino]methyl]-1H-indo le;oxalic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H24BrN3O.C2H2O4/c1-26-21-7-6-18(22)12-16(21)14 -24-8-10-25(11-9-24)15-17-13-23-20-5-3-2-4-19(17)20;3-1(4)2(5)6/h2-7,12-13,23H ,8-11,14-15H2,1H3;(H,3,4)(H,5,6)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MBFNOBVTIXJECG-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "503.10558" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H26BrN3O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "504.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C(C=C1)Br)CN2CCN(CC2)CC3=CNC4=CC=CC=C43.C(=O)(C(= O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C(C=C1)Br)CN2CCN(CC2)CC3=CNC4=CC=CC=C43.C(=O)(C(= O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 106, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "503.10558" } }, count { heavy-atom 32, 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 2, tautomers -1 } } }