PC-Compounds ::= { { id { id cid 11440648 }, 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 }, element { o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 22, 56, 15, 23, 24, 24, 25, 5, 8, 9, 30, 6, 11, 31, 7, 12, 32, 10, 15, 17, 13, 14, 18, 10, 33, 34, 35, 36, 16, 37, 38, 19, 39, 40, 16, 20, 21, 41, 42, 19, 43, 44, 45, 46, 47, 48, 49, 50, 22, 51, 52, 22, 53, 54, 55, 25, 26, 57, 27, 28, 58, 29, 59, 29, 60, 61 }, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 5, top 8, bottom 9, below 30, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 6, bottom 11, below 31, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 7, bottom 12, below 32, parity any, type tetrahedral }, tetrahedral { center 7, above 6, top 15, bottom 10, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 14, bottom 13, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 1, top 21, bottom 20, below 55, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 25357, 10, -4 }, { 91857, 10, -4 }, { 91857, 10, -4 }, { 61968, 10, -4 }, { 70628, 10, -4 }, { 79288, 10, -4 }, { 79288, 10, -4 }, { 52868, 10, -4 }, { 61968, 10, -4 }, { 70628, 10, -4 }, { 70789, 10, -4 }, { 8875, 10, -3 }, { 52787, 10, -4 }, { 43599, 10, -4 }, { 8875, 10, -3 }, { 61808, 10, -4 }, { 79288, 10, -4 }, { 52945, 10, -4 }, { 94586, 10, -4 }, { 43433, 10, -4 }, { 3412, 10, -3 }, { 34037, 10, -4 }, { 101319, 10, -4 }, { 86021, 10, -4 }, { 101319, 10, -4 }, { 109979, 10, -4 }, { 109979, 10, -4 }, { 11864, 10, -3 }, { 11864, 10, -3 }, { 67337, 10, -4 }, { 76021, 10, -4 }, { 79944, 10, -4 }, { 59847, 10, -4 }, { 55862, 10, -4 }, { 74613, 10, -4 }, { 66643, 10, -4 }, { 72969, 10, -4 }, { 7688, 10, -3 }, { 8624, 10, -3 }, { 94124, 10, -4 }, { 47681, 10, -4 }, { 397, 10, -2 }, { 61832, 10, -4 }, { 85488, 10, -4 }, { 79288, 10, -4 }, { 73088, 10, -4 }, { 59145, 10, -4 }, { 52993, 10, -4 }, { 46745, 10, -4 }, { 100786, 10, -4 }, { 3946, 10, -3 }, { 47443, 10, -4 }, { 32075, 10, -4 }, { 28004, 10, -4 }, { 34025, 10, -4 }, { 2, 10, 0 }, { 79821, 10, -4 }, { 109979, 10, -4 }, { 109979, 10, -4 }, { 124009, 10, -4 }, { 124009, 10, -4 } }, y { { -30332, 10, -4 }, { 12744, 10, -4 }, { 28838, 10, -4 }, { -9809, 10, -4 }, { -14809, 10, -4 }, { -9809, 10, -4 }, { 191, 10, -4 }, { -14877, 10, -4 }, { 191, 10, -4 }, { 5191, 10, -4 }, { -25224, 10, -4 }, { -12856, 10, -4 }, { -25294, 10, -4 }, { -9237, 10, -4 }, { 3238, 10, -4 }, { -30502, 10, -4 }, { 10191, 10, -4 }, { -4878, 10, -4 }, { -4809, 10, -4 }, { -30791, 10, -4 }, { -14516, 10, -4 }, { -25366, 10, -4 }, { 15791, 10, -4 }, { 20791, 10, -4 }, { 25791, 10, -4 }, { 10791, 10, -4 }, { 30791, 10, -4 }, { 15791, 10, -4 }, { 25791, 10, -4 }, { -6709, 10, -4 }, { -17868, 10, -4 }, { -15974, 10, -4 }, { 6017, 10, -4 }, { -886, 10, -4 }, { 994, 10, -3 }, { 994, 10, -3 }, { -31028, 10, -4 }, { -24069, 10, -4 }, { -18526, 10, -4 }, { -15949, 10, -4 }, { -457, 10, -3 }, { -4416, 10, -4 }, { -36702, 10, -4 }, { 10191, 10, -4 }, { 16391, 10, -4 }, { 10191, 10, -4 }, { -4926, 10, -4 }, { 1322, 10, -4 }, { -483, 10, -3 }, { -4809, 10, -4 }, { -3555, 10, -3 }, { -3552, 10, -3 }, { -8663, 10, -4 }, { -1553, 10, -3 }, { -31566, 10, -4 }, { -27212, 10, -4 }, { 20791, 10, -4 }, { 4591, 10, -4 }, { 36991, 10, -4 }, { 12691, 10, -4 }, { 28891, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wedge-up, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 4, 5, 6, 7, 8, 22, 23, 23, 25, 26, 27, 28 }, aid2 { 23, 24, 24, 25, 9, 11, 12, 17, 18, 1, 25, 26, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 743, 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 2 }, { 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 1 }, { 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 1 }, { 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 '00000371F07B20000000000000000000000000000001620000003060 C100000000005881F000001E00000800000F1CA1960637D0B70C1200A0032463640082802D3112 A009D8203874988878A2C099919460086CC002C8C82790C0F00F8000000000000020C000040000 200040000000000000'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 "(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7 ,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol" }, { 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 "(3S,10R,13S)-17-(1-benzimidazolyl)-10,13-dimethyl-2,3,4,7, 8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol" }, { 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 "(3S,10R,13S)-17-(benzimidazol-1-yl)-1 0,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenant hren-3-ol" }, { 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 "(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7 ,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol" }, { 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 "(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7 ,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol" }, { 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 "(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7 ,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9- 10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H ,8-9,11-15H2,1-2H3/t18-,19?,20?,21?,25-,26-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PAFKTGFSEFKSQG-BLYLLKCRSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 52, 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 "388.251463648" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H32N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "388.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC12CCC(CC1=CCC3C2CCC4(C3CC=C4N5C=NC6=CC=CC=C65)C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@]12CC[C@@H](CC1=CCC3C2CC[C@]4(C3CC=C4N5C=NC6=CC=CC=C65 )C)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 38, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "388.251463648" } }, count { heavy-atom 29, atom-chiral 6, atom-chiral-def 3, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }