PC-Compounds ::= { { id { id cid 69616784 }, 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, 73 }, element { f, f, f, 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, 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, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37, 38 }, aid2 { 37, 38, 39, 21, 62, 25, 31, 34, 11, 15, 16, 19, 20, 25, 24, 26, 63, 11, 13, 14, 40, 21, 41, 17, 18, 22, 42, 19, 43, 44, 20, 45, 46, 17, 47, 48, 18, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 23, 24, 26, 27, 61, 29, 28, 30, 64, 31, 65, 32, 66, 31, 67, 33, 68, 35, 36, 69, 70, 71, 38, 72, 37, 73, 39, 39 }, order { single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double } }, stereo { tetrahedral { center 11, above 7, top 10, bottom 21, below 41, parity any, type tetrahedral }, planar { left 29, ltop 25, lbottom 66, right 32, rtop 33, rbottom 68, parity any, 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, 73 }, conformers { { x { { 121418, 10, -4 }, { 154345, 10, -4 }, { 140988, 10, -4 }, { 72958, 10, -4 }, { 122348, 10, -4 }, { 2866, 10, -3 }, { 73423, 10, -4 }, { 105885, 10, -4 }, { 64103, 10, -4 }, { 86315, 10, -4 }, { 7653, 10, -3 }, { 6721, 10, -3 }, { 89421, 10, -4 }, { 92993, 10, -4 }, { 63638, 10, -4 }, { 80102, 10, -4 }, { 60531, 10, -4 }, { 76995, 10, -4 }, { 99206, 10, -4 }, { 102778, 10, -4 }, { 69851, 10, -4 }, { 64103, 10, -4 }, { 54641, 10, -4 }, { 69939, 10, -4 }, { 11567, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 118777, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 128562, 10, -4 }, { 131668, 10, -4 }, { 2, 10, 0 }, { 141453, 10, -4 }, { 12499, 10, -3 }, { 128096, 10, -4 }, { 14456, 10, -3 }, { 137881, 10, -4 }, { 84389, 10, -4 }, { 70463, 10, -4 }, { 61143, 10, -4 }, { 89216, 10, -4 }, { 83283, 10, -4 }, { 8773, 10, -3 }, { 95306, 10, -4 }, { 63432, 10, -4 }, { 575, 10, -2 }, { 85571, 10, -4 }, { 83927, 10, -4 }, { 55062, 10, -4 }, { 56706, 10, -4 }, { 77201, 10, -4 }, { 83133, 10, -4 }, { 10447, 10, -3 }, { 96894, 10, -4 }, { 102984, 10, -4 }, { 108916, 10, -4 }, { 64382, 10, -4 }, { 66026, 10, -4 }, { 76139, 10, -4 }, { 68817, 10, -4 }, { 66029, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 114636, 10, -4 }, { 31951, 10, -4 }, { 132702, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 145594, 10, -4 }, { 118923, 10, -4 } }, y { { 54798, 10, -4 }, { 44037, 10, -4 }, { 58923, 10, -4 }, { 18034, 10, -4 }, { 1892, 10, -4 }, { -54982, 10, -4 }, { -8419, 10, -4 }, { 7272, 10, -4 }, { -5303, 10, -3 }, { 3148, 10, -4 }, { 1086, 10, -4 }, { -2743, 10, -3 }, { 12653, 10, -4 }, { -4295, 10, -4 }, { -10482, 10, -4 }, { -15862, 10, -4 }, { -19987, 10, -4 }, { -25368, 10, -4 }, { 14715, 10, -4 }, { -2233, 10, -4 }, { 8529, 10, -4 }, { -36935, 10, -4 }, { -39982, 10, -4 }, { -44982, 10, -4 }, { 9335, 10, -4 }, { -49982, 10, -4 }, { -34982, 10, -4 }, { -54982, 10, -4 }, { 1884, 10, -3 }, { -39982, 10, -4 }, { -49982, 10, -4 }, { 20902, 10, -4 }, { 30407, 10, -4 }, { -49982, 10, -4 }, { 32469, 10, -4 }, { 3785, 10, -3 }, { 47355, 10, -4 }, { 41975, 10, -4 }, { 49418, 10, -4 }, { -2745, 10, -4 }, { -193, 10, -4 }, { -28708, 10, -4 }, { 1885, 10, -3 }, { 13527, 10, -4 }, { -7571, 10, -4 }, { -10048, 10, -4 }, { -4285, 10, -4 }, { -9608, 10, -4 }, { -18782, 10, -4 }, { -10983, 10, -4 }, { -17066, 10, -4 }, { -24866, 10, -4 }, { -31564, 10, -4 }, { -26241, 10, -4 }, { 17992, 10, -4 }, { 20468, 10, -4 }, { -8429, 10, -4 }, { -3106, 10, -4 }, { 11449, 10, -4 }, { 365, 10, -3 }, { -44982, 10, -4 }, { 22649, 10, -4 }, { -58923, 10, -4 }, { -28782, 10, -4 }, { -61182, 10, -4 }, { 23454, 10, -4 }, { -36882, 10, -4 }, { 16287, 10, -4 }, { -44613, 10, -4 }, { -46882, 10, -4 }, { -55352, 10, -4 }, { 27855, 10, -4 }, { 36572, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 11, 22, 22, 23, 23, 26, 27, 28, 29, 30, 33, 33, 35, 36, 37, 38 }, aid2 { 24, 26, 21, 23, 24, 26, 27, 28, 30, 31, 32, 31, 35, 36, 38, 37, 39, 39 } } } } } }, 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 { 822, 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 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 7 }, { 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 '00000371F07B31800000000000000000000000000001600000003C78 8100000000005801F400001F00100800000D2CE19E0E3EC6F3C99600A803357754008288203122 2008D9A03E6CD80E36E2C4B19B84702866D619D8E98790D0F30EA0000002000200004000000400 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 "1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)-1-piperidyl ]ethyl]-1-piperidyl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-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 "1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)-1-piperidin yl]ethyl]-1-piperidinyl]-3-(3,4,5-trifluorophenyl)-2-propen-1-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 "1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piper idin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-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 "1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1- yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-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 "1-[4-[1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-oxid anyl-ethyl]piperidin-1-yl]-3-[3,4,5-tris(fluoranyl)phenyl]prop-2-en-1-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 "1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidino]e thyl]piperidino]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C30H34F3N3O3/c1-39-22-3-4-23-24(17-34-27(23)16-22 )20-6-10-35(11-7-20)28(18-37)21-8-12-36(13-9-21)29(38)5-2-19-14-25(31)30(33)26 (32)15-19/h2-5,14-17,20-21,28,34,37H,6-13,18H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GHSCWZUANKDCMT-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 { 46, 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 "541.25522644" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H34F3N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "541.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC2=C(C=C1)C(=CN2)C3CCN(CC3)C(CO)C4CCN(CC4)C(=O)C=CC5 =CC(=C(C(=C5)F)F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC2=C(C=C1)C(=CN2)C3CCN(CC3)C(CO)C4CCN(CC4)C(=O)C=CC5 =CC(=C(C(=C5)F)F)F" }, { 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 { 688, 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 "541.25522644" } }, count { heavy-atom 39, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }