PC-Compounds ::= { { id { id cid 65914 }, 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 }, element { o, o, o, 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, 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, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 17, 21, 15, 25, 19, 20, 19, 9, 10, 31, 13, 16, 8, 9, 11, 10, 12, 16, 14, 13, 15, 17, 32, 19, 18, 33, 34, 35, 36, 18, 37, 23, 24, 38, 22, 39, 40, 26, 27, 41, 42, 43, 44, 45, 46, 47, 48, 49, 28, 50, 29, 51, 30, 52, 30, 53, 54 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 52904, 10, -4 }, { 96876, 10, -4 }, { 120128, 10, -4 }, { 107212, 10, -4 }, { 81621, 10, -4 }, { 106895, 10, -4 }, { 86621, 10, -4 }, { 76621, 10, -4 }, { 89712, 10, -4 }, { 73531, 10, -4 }, { 93471, 10, -4 }, { 69772, 10, -4 }, { 103676, 10, -4 }, { 63377, 10, -4 }, { 90271, 10, -4 }, { 99866, 10, -4 }, { 59567, 10, -4 }, { 56348, 10, -4 }, { 110339, 10, -4 }, { 126791, 10, -4 }, { 43115, 10, -4 }, { 36452, 10, -4 }, { 13658, 10, -3 }, { 123664, 10, -4 }, { 93676, 10, -4 }, { 39579, 10, -4 }, { 26663, 10, -4 }, { 32916, 10, -4 }, { 2, 10, 0 }, { 23127, 10, -4 }, { 81621, 10, -4 }, { 71756, 10, -4 }, { 6153, 10, -3 }, { 84831, 10, -4 }, { 86398, 10, -4 }, { 101713, 10, -4 }, { 50288, 10, -4 }, { 120721, 10, -4 }, { 45415, 10, -4 }, { 37844, 10, -4 }, { 137846, 10, -4 }, { 14265, 10, -3 }, { 135315, 10, -4 }, { 117775, 10, -4 }, { 121725, 10, -4 }, { 129553, 10, -4 }, { 87802, 10, -4 }, { 91692, 10, -4 }, { 9955, 10, -3 }, { 45648, 10, -4 }, { 24724, 10, -4 }, { 34855, 10, -4 }, { 13931, 10, -4 }, { 18996, 10, -4 } }, y { { -6217, 10, -4 }, { -1783, 10, -3 }, { -4176, 10, -4 }, { -15716, 10, -4 }, { 22389, 10, -4 }, { 11146, 10, -4 }, { 7, 10, -1 }, { 7, 10, -1 }, { 16511, 10, -4 }, { 16511, 10, -4 }, { -847, 10, -4 }, { -847, 10, -4 }, { 124, 10, -3 }, { 18833, 10, -4 }, { -10321, 10, -4 }, { 18833, 10, -4 }, { 124, 10, -3 }, { 11146, 10, -4 }, { -6217, 10, -4 }, { -11633, 10, -4 }, { -4176, 10, -4 }, { -11633, 10, -4 }, { -9592, 10, -4 }, { -21132, 10, -4 }, { -27304, 10, -4 }, { -21132, 10, -4 }, { -9592, 10, -4 }, { -28589, 10, -4 }, { -17049, 10, -4 }, { -26547, 10, -4 }, { 28589, 10, -4 }, { -6721, 10, -4 }, { 24752, 10, -4 }, { -7347, 10, -4 }, { -15163, 10, -4 }, { 24752, 10, -4 }, { 12459, 10, -4 }, { -12899, 10, -4 }, { 1582, 10, -4 }, { -911, 10, -4 }, { -15661, 10, -4 }, { -8326, 10, -4 }, { -3522, 10, -4 }, { -19193, 10, -4 }, { -27021, 10, -4 }, { -2307, 10, -3 }, { -2532, 10, -3 }, { -33178, 10, -4 }, { -29288, 10, -4 }, { -22397, 10, -4 }, { -3702, 10, -4 }, { -34478, 10, -4 }, { -15783, 10, -4 }, { -31171, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 12, 14, 17, 22, 22, 26, 27, 28, 29 }, aid2 { 9, 10, 13, 16, 8, 9, 11, 10, 12, 16, 14, 13, 17, 18, 18, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 565, 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 5 }, { 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 1 }, { 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 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 "2021.10.14" }, value binary '00000371E07B38000000000000000000000000000001600000003C60 8000000000005801FE00001E00100000000C1CE19E063ECEF2C99400A80334F74C048288243732 2008D921BE7CD80E66F2C4B5BB973928E6D011D8E907FAD9F39E80400100000200000080020000 040000000000000000'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 "isopropyl 6-benzyloxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate" }, { 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-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3 -carboxylic acid propan-2-yl ester" }, { 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 "propan-2-yl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate" }, { 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 "propan-2-yl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate" }, { 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 "propan-2-yl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate" }, { 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 "6-benzoxy-4-(methoxymethyl)-9H-beta-carboline-3-carboxylic acid isopropyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H24N2O4/c1-15(2)30-24(27)23-19(14-28-3)22-18-1 1-17(29-13-16-7-5-4-6-8-16)9-10-20(18)26-21(22)12-25-23/h4-12,15,26H,13-14H2,1 -3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RLFKILXOLJVUNF-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 { 44, 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 "404.17360725" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H24N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "404.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)OC(=O)C1=NC=C2C(=C1COC)C3=C(N2)C=CC(=C3)OCC4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)OC(=O)C1=NC=C2C(=C1COC)C3=C(N2)C=CC(=C3)OCC4=CC=CC=C4" }, { 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 { 734, 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 "404.17360725" } }, count { heavy-atom 30, 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 } } }