PC-Compounds ::= { { id { id cid 67594130 }, 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, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91 }, element { o, o, n, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 36, 37, 37, 37, 38, 39, 40, 40, 40, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45 }, aid2 { 18, 29, 37, 9, 11, 12, 15, 30, 31, 18, 32, 59, 41, 44, 45, 8, 9, 10, 13, 14, 46, 18, 11, 16, 17, 15, 47, 48, 21, 22, 23, 24, 49, 50, 19, 51, 20, 52, 20, 53, 54, 25, 55, 26, 56, 27, 57, 28, 58, 29, 60, 29, 61, 33, 62, 33, 63, 64, 65, 66, 67, 68, 69, 34, 35, 70, 38, 71, 39, 72, 38, 39, 40, 41, 73, 74, 75, 76, 42, 77, 78, 79, 80, 43, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 8, above 7, top 13, bottom 14, below 46, parity any, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91 }, conformers { { x { { 74247, 10, -4 }, { 27144, 10, -4 }, { 50751, 10, -4 }, { 50286, 10, -4 }, { 71587, 10, -4 }, { 26678, 10, -4 }, { 50751, 10, -4 }, { 53857, 10, -4 }, { 56587, 10, -4 }, { 41288, 10, -4 }, { 41288, 10, -4 }, { 53857, 10, -4 }, { 47179, 10, -4 }, { 62347, 10, -4 }, { 47179, 10, -4 }, { 32628, 10, -4 }, { 32628, 10, -4 }, { 66587, 10, -4 }, { 23968, 10, -4 }, { 23968, 10, -4 }, { 37394, 10, -4 }, { 50286, 10, -4 }, { 62015, 10, -4 }, { 71168, 10, -4 }, { 30715, 10, -4 }, { 43607, 10, -4 }, { 70505, 10, -4 }, { 79658, 10, -4 }, { 33822, 10, -4 }, { 43607, 10, -4 }, { 60071, 10, -4 }, { 81587, 10, -4 }, { 79326, 10, -4 }, { 86587, 10, -4 }, { 86587, 10, -4 }, { 101587, 10, -4 }, { 3025, 10, -3 }, { 96587, 10, -4 }, { 96587, 10, -4 }, { 111587, 10, -4 }, { 23572, 10, -4 }, { 116587, 10, -4 }, { 126587, 10, -4 }, { 2, 10, 0 }, { 36464, 10, -4 }, { 58736, 10, -4 }, { 57683, 10, -4 }, { 59327, 10, -4 }, { 43353, 10, -4 }, { 4171, 10, -3 }, { 32628, 10, -4 }, { 32628, 10, -4 }, { 18599, 10, -4 }, { 18599, 10, -4 }, { 35468, 10, -4 }, { 56352, 10, -4 }, { 56546, 10, -4 }, { 71374, 10, -4 }, { 68487, 10, -4 }, { 24649, 10, -4 }, { 45533, 10, -4 }, { 70299, 10, -4 }, { 85127, 10, -4 }, { 38992, 10, -4 }, { 39466, 10, -4 }, { 48222, 10, -4 }, { 58792, 10, -4 }, { 66137, 10, -4 }, { 61349, 10, -4 }, { 8459, 10, -3 }, { 83487, 10, -4 }, { 83487, 10, -4 }, { 3572, 10, -3 }, { 34076, 10, -4 }, { 99687, 10, -4 }, { 99687, 10, -4 }, { 117413, 10, -4 }, { 11051, 10, -3 }, { 18103, 10, -4 }, { 19746, 10, -4 }, { 110761, 10, -4 }, { 117663, 10, -4 }, { 126587, 10, -4 }, { 132787, 10, -4 }, { 126587, 10, -4 }, { 24615, 10, -4 }, { 15859, 10, -4 }, { 15385, 10, -4 }, { 37742, 10, -4 }, { 4253, 10, -3 }, { 35185, 10, -4 } }, y { { -13211, 10, -4 }, { 27686, 10, -4 }, { -27686, 10, -4 }, { -54139, 10, -4 }, { -28299, 10, -4 }, { 54139, 10, -4 }, { -11591, 10, -4 }, { -2086, 10, -4 }, { -19639, 10, -4 }, { -14639, 10, -4 }, { -24639, 10, -4 }, { -37191, 10, -4 }, { 5357, 10, -4 }, { 3198, 10, -4 }, { -44634, 10, -4 }, { -9639, 10, -4 }, { -29639, 10, -4 }, { -19639, 10, -4 }, { -14639, 10, -4 }, { -24639, 10, -4 }, { 3295, 10, -4 }, { 14862, 10, -4 }, { 13193, 10, -4 }, { -1512, 10, -4 }, { 10738, 10, -4 }, { 22305, 10, -4 }, { 18477, 10, -4 }, { 3773, 10, -4 }, { 20243, 10, -4 }, { -61582, 10, -4 }, { -56202, 10, -4 }, { -28299, 10, -4 }, { 13767, 10, -4 }, { -19639, 10, -4 }, { -36959, 10, -4 }, { -28299, 10, -4 }, { 37191, 10, -4 }, { -19639, 10, -4 }, { -36959, 10, -4 }, { -28299, 10, -4 }, { 44634, 10, -4 }, { -36959, 10, -4 }, { -36959, 10, -4 }, { 61582, 10, -4 }, { 56202, 10, -4 }, { -5912, 10, -4 }, { -4207, 10, -3 }, { -34271, 10, -4 }, { -39755, 10, -4 }, { -47554, 10, -4 }, { -3439, 10, -4 }, { -35839, 10, -4 }, { -11539, 10, -4 }, { -27739, 10, -4 }, { -2599, 10, -4 }, { 16141, 10, -4 }, { 16113, 10, -4 }, { -7708, 10, -4 }, { -33668, 10, -4 }, { 9459, 10, -4 }, { 28198, 10, -4 }, { 24674, 10, -4 }, { 853, 10, -4 }, { -57442, 10, -4 }, { -66197, 10, -4 }, { -65723, 10, -4 }, { -62268, 10, -4 }, { -5748, 10, -3 }, { -50135, 10, -4 }, { 17044, 10, -4 }, { -14269, 10, -4 }, { -42328, 10, -4 }, { 34271, 10, -4 }, { 4207, 10, -3 }, { -14269, 10, -4 }, { -42328, 10, -4 }, { -26178, 10, -4 }, { -22193, 10, -4 }, { 47554, 10, -4 }, { 39755, 10, -4 }, { -3908, 10, -3 }, { -43065, 10, -4 }, { -43159, 10, -4 }, { -36959, 10, -4 }, { -30759, 10, -4 }, { 65723, 10, -4 }, { 66197, 10, -4 }, { 57442, 10, -4 }, { 50135, 10, -4 }, { 5748, 10, -3 }, { 62268, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 7, 7, 8, 10, 10, 11, 13, 13, 14, 14, 16, 17, 19, 21, 22, 23, 24, 25, 26, 27, 28, 32, 32, 34, 35, 36, 36 }, aid2 { 9, 11, 9, 10, 14, 11, 16, 17, 21, 22, 23, 24, 19, 20, 20, 25, 26, 27, 28, 29, 29, 33, 33, 34, 35, 38, 39, 38, 39 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 859, 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 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 14 }, { 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 '00000371F07FB0000000000000000000000000000001600000003060 C180000000005801F400001E00100000000D0CE19E0632C6F3CC1400A803257254008288202722 2008D821BE6CD80E66F2C4B5BB973928E4D411D8E90798C9F09EA8000000000200005000000000 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 "3-[[4-[2-(dimethylamino)ethoxy]phenyl]-phenyl-methyl]-1-[2 -(dimethylamino)ethyl]-N-(4-propylphenyl)indole-2-carboxamide" }, { 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 "3-[[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethyl]-1-[2- (dimethylamino)ethyl]-N-(4-propylphenyl)-2-indolecarboxamide" }, { 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 "3-[[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethyl]-1-[2- (dimethylamino)ethyl]-N-(4-propylphenyl)indole-2-carboxamide" }, { 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 "3-[[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethyl]-1-[2- (dimethylamino)ethyl]-N-(4-propylphenyl)indole-2-carboxamide" }, { 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 "3-[[4-[2-(dimethylamino)ethoxy]phenyl]-phenyl-methyl]-1-[2 -(dimethylamino)ethyl]-N-(4-propylphenyl)indole-2-carboxamide" }, { 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 "3-[[4-[2-(dimethylamino)ethoxy]phenyl]-phenyl-methyl]-1-[2 -(dimethylamino)ethyl]-N-(4-propylphenyl)indole-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C39H46N4O2/c1-6-12-29-17-21-32(22-18-29)40-39(44) 38-37(34-15-10-11-16-35(34)43(38)26-25-41(2)3)36(30-13-8-7-9-14-30)31-19-23-33 (24-20-31)45-28-27-42(4)5/h7-11,13-24,36H,6,12,25-28H2,1-5H3,(H,40,44)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RZWHHRNMDZWRPB-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 { 79, 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 "602.36207672" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C39H46N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "602.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC1=CC=C(C=C1)NC(=O)C2=C(C3=CC=CC=C3N2CCN(C)C)C(C4=CC=CC =C4)C5=CC=C(C=C5)OCCN(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC1=CC=C(C=C1)NC(=O)C2=C(C3=CC=CC=C3N2CCN(C)C)C(C4=CC=CC =C4)C5=CC=C(C=C5)OCCN(C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 497, 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 "602.36207672" } }, count { heavy-atom 45, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }