PC-Compounds ::= { { id { id cid 45272116 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 11, 23, 29, 4, 5, 6, 9, 30, 31, 7, 12, 8, 13, 8, 11, 14, 10, 32, 33, 15, 34, 35, 16, 36, 37, 38, 17, 39, 18, 40, 21, 41, 42, 19, 22, 18, 43, 44, 20, 25, 23, 26, 45, 46, 47, 24, 48, 24, 49, 27, 50, 28, 51, 28, 52, 53, 54, 55, 56 }, order { double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 94706, 10, -4 }, { 86045, 10, -4 }, { 61636, 10, -4 }, { 51695, 10, -4 }, { 68307, 10, -4 }, { 66569, 10, -4 }, { 77385, 10, -4 }, { 76354, 10, -4 }, { 45789, 10, -4 }, { 35847, 10, -4 }, { 86045, 10, -4 }, { 66245, 10, -4 }, { 63463, 10, -4 }, { 83033, 10, -4 }, { 29942, 10, -4 }, { 86045, 10, -4 }, { 70141, 10, -4 }, { 79926, 10, -4 }, { 94706, 10, -4 }, { 94706, 10, -4 }, { 2, 10, 0 }, { 77385, 10, -4 }, { 86045, 10, -4 }, { 77385, 10, -4 }, { 103645, 10, -4 }, { 103645, 10, -4 }, { 112706, 10, -4 }, { 112706, 10, -4 }, { 77385, 10, -4 }, { 53424, 10, -4 }, { 46132, 10, -4 }, { 44059, 10, -4 }, { 51352, 10, -4 }, { 37577, 10, -4 }, { 30284, 10, -4 }, { 72312, 10, -4 }, { 64966, 10, -4 }, { 60178, 10, -4 }, { 57396, 10, -4 }, { 891, 10, -2 }, { 28212, 10, -4 }, { 35505, 10, -4 }, { 68215, 10, -4 }, { 84067, 10, -4 }, { 20669, 10, -4 }, { 13836, 10, -4 }, { 19331, 10, -4 }, { 72016, 10, -4 }, { 72016, 10, -4 }, { 103573, 10, -4 }, { 103573, 10, -4 }, { 118063, 10, -4 }, { 118063, 10, -4 }, { 80485, 10, -4 }, { 72016, 10, -4 }, { 74285, 10, -4 } }, y { { -10551, 10, -4 }, { 34449, 10, -4 }, { -1387, 10, -3 }, { -1279, 10, -3 }, { -65, 10, -2 }, { -22501, 10, -4 }, { -10551, 10, -4 }, { -20438, 10, -4 }, { -2086, 10, -3 }, { -19781, 10, -4 }, { -5551, 10, -4 }, { 3285, 10, -4 }, { -32006, 10, -4 }, { -27881, 10, -4 }, { -2785, 10, -3 }, { 4449, 10, -4 }, { -39449, 10, -4 }, { -37387, 10, -4 }, { 9449, 10, -4 }, { 19449, 10, -4 }, { -26771, 10, -4 }, { 9449, 10, -4 }, { 24449, 10, -4 }, { 19449, 10, -4 }, { 4102, 10, -4 }, { 24795, 10, -4 }, { 9241, 10, -4 }, { 19657, 10, -4 }, { 39449, 10, -4 }, { -6837, 10, -4 }, { -10053, 10, -4 }, { -26814, 10, -4 }, { -23598, 10, -4 }, { -13827, 10, -4 }, { -17043, 10, -4 }, { 4564, 10, -4 }, { 9352, 10, -4 }, { 2006, 10, -4 }, { -33284, 10, -4 }, { -26603, 10, -4 }, { -33804, 10, -4 }, { -30588, 10, -4 }, { -45342, 10, -4 }, { -42001, 10, -4 }, { -20607, 10, -4 }, { -26101, 10, -4 }, { -32934, 10, -4 }, { 6349, 10, -4 }, { 22549, 10, -4 }, { -2097, 10, -4 }, { 30995, 10, -4 }, { 612, 10, -3 }, { 22778, 10, -4 }, { 44818, 10, -4 }, { 42549, 10, -4 }, { 3408, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 5, 6, 6, 7, 8, 13, 14, 16, 16, 17, 19, 19, 20, 20, 22, 23, 25, 26, 27 }, aid2 { 5, 6, 7, 8, 13, 8, 14, 17, 18, 19, 22, 18, 20, 25, 23, 26, 24, 24, 27, 28, 28 } } } } } }, 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 { 549, 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 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07A30000000000000000000000000000001600000003060 C0000000000058C1F400001E00000000000C0CC19E0632C6F30C1400A803A47244008288202522 2008D8213E6CD80C26FAC4B59B8431A864C011C8E9C79CCCF0CEA0000300001A00004000060000 340000000000000000'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 "(4-methoxy-1-naphthyl)-(2-methyl-1-pentyl-indol-3-yl)metha none" }, { 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 "(4-methoxy-1-naphthalenyl)-(2-methyl-1-pentyl-3-indolyl)me thanone" }, { 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 "(4-methoxynaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)me thanone" }, { 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 "(4-methoxynaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)me thanone" }, { 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 "(4-methoxynaphthalen-1-yl)-(2-methyl-1-pentyl-indol-3-yl)m ethanone" }, { 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 "(1-amyl-2-methyl-indol-3-yl)-(4-methoxy-1-naphthyl)methano ne" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H27NO2/c1-4-5-10-17-27-18(2)25(22-13-8-9-14-23 (22)27)26(28)21-15-16-24(29-3)20-12-7-6-11-19(20)21/h6-9,11-16H,4-5,10,17H2,1- 3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CNTCHEBQQFICNR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 67, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "385.204179104" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H27NO2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "385.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCN1C(=C(C2=CC=CC=C21)C(=O)C3=CC=C(C4=CC=CC=C43)OC)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCN1C(=C(C2=CC=CC=C21)C(=O)C3=CC=C(C4=CC=CC=C43)OC)C" }, { 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 { 312, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "385.204179104" } }, count { heavy-atom 29, 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 } } }