PC-Compounds ::= { { id { id cid 69985553 }, 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 }, element { 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 32, 32, 32, 33, 33, 33 }, aid2 { 30, 32, 31, 33, 9, 10, 11, 6, 15, 16, 14, 17, 18, 7, 8, 34, 9, 35, 36, 10, 37, 38, 39, 40, 41, 42, 12, 43, 44, 13, 45, 46, 14, 47, 48, 49, 50, 19, 24, 23, 51, 20, 52, 53, 21, 54, 55, 23, 25, 22, 56, 57, 22, 26, 27, 58, 28, 59, 29, 60, 30, 61, 31, 62, 29, 63, 64, 31, 65, 66, 67, 68, 69, 70 }, order { 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, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 2, 10, 0 }, { 2, 10, 0 }, { 107263, 10, -4 }, { 133185, 10, -4 }, { 63981, 10, -4 }, { 124544, 10, -4 }, { 115865, 10, -4 }, { 124583, 10, -4 }, { 107224, 10, -4 }, { 115942, 10, -4 }, { 98622, 10, -4 }, { 89942, 10, -4 }, { 81301, 10, -4 }, { 72622, 10, -4 }, { 142279, 10, -4 }, { 134178, 10, -4 }, { 63981, 10, -4 }, { 5492, 10, -3 }, { 148928, 10, -4 }, { 5492, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 143888, 10, -4 }, { 145422, 10, -4 }, { 158721, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 155215, 10, -4 }, { 161865, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 129926, 10, -4 }, { 111861, 10, -4 }, { 119832, 10, -4 }, { 130685, 10, -4 }, { 126726, 10, -4 }, { 101122, 10, -4 }, { 105081, 10, -4 }, { 119946, 10, -4 }, { 111975, 10, -4 }, { 102625, 10, -4 }, { 94655, 10, -4 }, { 85939, 10, -4 }, { 93909, 10, -4 }, { 85305, 10, -4 }, { 77334, 10, -4 }, { 68618, 10, -4 }, { 76589, 10, -4 }, { 129547, 10, -4 }, { 70089, 10, -4 }, { 66071, 10, -4 }, { 50874, 10, -4 }, { 58856, 10, -4 }, { 58856, 10, -4 }, { 50874, 10, -4 }, { 146368, 10, -4 }, { 141299, 10, -4 }, { 162844, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 157164, 10, -4 }, { 167936, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 } }, y { { -1252, 10, -4 }, { 18748, 10, -4 }, { -1627, 10, -4 }, { -16727, 10, -4 }, { 354, 10, -3 }, { -11694, 10, -4 }, { -1666, 10, -3 }, { -1694, 10, -4 }, { -11627, 10, -4 }, { 3339, 10, -4 }, { 3406, 10, -4 }, { -156, 10, -3 }, { 3473, 10, -4 }, { -1494, 10, -4 }, { -12711, 10, -4 }, { -26618, 10, -4 }, { 13956, 10, -4 }, { -1599, 10, -4 }, { -2018, 10, -3 }, { 19094, 10, -4 }, { 3748, 10, -4 }, { 13748, 10, -4 }, { -28748, 10, -4 }, { -3218, 10, -4 }, { -18155, 10, -4 }, { -1252, 10, -4 }, { 18748, 10, -4 }, { -1193, 10, -4 }, { -8662, 10, -4 }, { 3748, 10, -4 }, { 13748, 10, -4 }, { -11252, 10, -4 }, { 28748, 10, -4 }, { -8615, 10, -4 }, { -21394, 10, -4 }, { -21425, 10, -4 }, { -2794, 10, -4 }, { 4124, 10, -4 }, { -10527, 10, -4 }, { -17445, 10, -4 }, { 8073, 10, -4 }, { 8104, 10, -4 }, { 814, 10, -3 }, { 8171, 10, -4 }, { -6295, 10, -4 }, { -6325, 10, -4 }, { 8207, 10, -4 }, { 8238, 10, -4 }, { -6228, 10, -4 }, { -6258, 10, -4 }, { -30741, 10, -4 }, { 12895, 10, -4 }, { 19793, 10, -4 }, { -6297, 10, -4 }, { -6389, 10, -4 }, { 23885, 10, -4 }, { 23792, 10, -4 }, { -3443, 10, -3 }, { 1413, 10, -4 }, { -22786, 10, -4 }, { -7452, 10, -4 }, { 24948, 10, -4 }, { 4692, 10, -4 }, { -7407, 10, -4 }, { -11252, 10, -4 }, { -17452, 10, -4 }, { -11252, 10, -4 }, { 28748, 10, -4 }, { 34948, 10, -4 }, { 28748, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 15, 15, 16, 19, 19, 21, 21, 22, 24, 25, 26, 27, 28, 30 }, aid2 { 15, 16, 19, 24, 23, 23, 25, 22, 26, 27, 28, 29, 30, 31, 29, 31 } } } } } }, 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 { 596, 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 4 }, { 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 0 }, { 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 8 }, { 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 '00000371F07B30000000000000000000000000000001600000003C78 81000000000058B1F400001E00000000000C2CC19E063EC6F30C1400A003346744008288203122 2008D8203EEC980D26E2C4F19B84302A64C011CAE807B0D0B20EA0000100001240004000020000 248000000000000000'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 "2-[4-(4-indol-1-yl-1-piperidyl)butyl]-6,7-dimethoxy-3,4-di hydro-1H-isoquinoline" }, { 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 "2-[4-[4-(1-indolyl)-1-piperidinyl]butyl]-6,7-dimethoxy-3,4 -dihydro-1H-isoquinoline" }, { 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 "2-[4-(4-indol-1-ylpiperidin-1-yl)butyl]-6,7-dimethoxy-3,4- dihydro-1H-isoquinoline" }, { 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 "2-[4-(4-indol-1-ylpiperidin-1-yl)butyl]-6,7-dimethoxy-3,4- dihydro-1H-isoquinoline" }, { 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 "2-[4-(4-indol-1-ylpiperidin-1-yl)butyl]-6,7-dimethoxy-3,4- dihydro-1H-isoquinoline" }, { 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 "2-[4-(4-indol-1-ylpiperidino)butyl]-6,7-dimethoxy-3,4-dihy dro-1H-isoquinoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H37N3O2/c1-32-27-19-23-9-15-30(21-24(23)20-28( 27)33-2)14-6-5-13-29-16-11-25(12-17-29)31-18-10-22-7-3-4-8-26(22)31/h3-4,7-8,1 0,18-20,25H,5-6,9,11-17,21H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UAKJBPURZYRPJH-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 { 47, 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 "447.28857743" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H37N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "447.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2CN(CCC2=C1)CCCCN3CCC(CC3)N4C=CC5=CC=CC=C54)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2CN(CCC2=C1)CCCCN3CCC(CC3)N4C=CC5=CC=CC=C54)OC" }, { 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 { 299, 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 "447.28857743" } }, count { heavy-atom 33, 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 } } }