PC-Compounds ::= { { id { id cid 58285044 }, 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 }, element { o, 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, 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, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 27, 27, 27, 28, 28, 29, 29, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 22, 34, 26, 35, 30, 8, 9, 12, 9, 15, 27, 30, 55, 28, 32, 33, 10, 36, 37, 11, 14, 38, 39, 13, 16, 13, 40, 41, 19, 20, 17, 18, 17, 42, 43, 21, 25, 22, 44, 24, 45, 23, 46, 26, 29, 30, 26, 47, 31, 48, 28, 51, 52, 49, 50, 31, 53, 54, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, double, 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 } }, 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 }, conformers { { x { { 130473, 10, -4 }, { 150043, 10, -4 }, { 63301, 10, -4 }, { 124725, 10, -4 }, { 106603, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 127832, 10, -4 }, { 115263, 10, -4 }, { 137617, 10, -4 }, { 115263, 10, -4 }, { 130561, 10, -4 }, { 124725, 10, -4 }, { 140723, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 134045, 10, -4 }, { 150508, 10, -4 }, { 80622, 10, -4 }, { 137151, 10, -4 }, { 71962, 10, -4 }, { 153615, 10, -4 }, { 89282, 10, -4 }, { 146937, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 13358, 10, -3 }, { 159828, 10, -4 }, { 121693, 10, -4 }, { 127626, 10, -4 }, { 143755, 10, -4 }, { 137822, 10, -4 }, { 136761, 10, -4 }, { 126651, 10, -4 }, { 106603, 10, -4 }, { 92573, 10, -4 }, { 127978, 10, -4 }, { 154649, 10, -4 }, { 80622, 10, -4 }, { 159682, 10, -4 }, { 94651, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 66592, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 127686, 10, -4 }, { 135506, 10, -4 }, { 139473, 10, -4 }, { 15855, 10, -3 }, { 165895, 10, -4 }, { 161107, 10, -4 } }, y { { -27003, 10, -4 }, { -31127, 10, -4 }, { 31508, 10, -4 }, { 18461, 10, -4 }, { 16508, 10, -4 }, { 16508, 10, -4 }, { 21508, 10, -4 }, { 8956, 10, -4 }, { 21508, 10, -4 }, { 6893, 10, -4 }, { 31508, 10, -4 }, { 26508, 10, -4 }, { 34556, 10, -4 }, { -2612, 10, -4 }, { 21508, 10, -4 }, { 36508, 10, -4 }, { 31508, 10, -4 }, { 16508, 10, -4 }, { -10055, 10, -4 }, { -4674, 10, -4 }, { 21508, 10, -4 }, { -1956, 10, -3 }, { 16508, 10, -4 }, { -14179, 10, -4 }, { 6508, 10, -4 }, { -21622, 10, -4 }, { 21508, 10, -4 }, { 16508, 10, -4 }, { 6508, 10, -4 }, { 21508, 10, -4 }, { 1508, 10, -4 }, { 16508, 10, -4 }, { 31508, 10, -4 }, { -36508, 10, -4 }, { -3319, 10, -3 }, { 8082, 10, -4 }, { 2759, 10, -4 }, { 7767, 10, -4 }, { 1309, 10, -3 }, { 26508, 10, -4 }, { 40449, 10, -4 }, { 42708, 10, -4 }, { 34608, 10, -4 }, { -8776, 10, -4 }, { -59, 10, -4 }, { 27708, 10, -4 }, { -15458, 10, -4 }, { 3408, 10, -4 }, { 11759, 10, -4 }, { 11759, 10, -4 }, { 26258, 10, -4 }, { 26258, 10, -4 }, { 3408, 10, -4 }, { -4692, 10, -4 }, { 10308, 10, -4 }, { 21878, 10, -4 }, { 13408, 10, -4 }, { 11139, 10, -4 }, { 31508, 10, -4 }, { 37708, 10, -4 }, { 31508, 10, -4 }, { -38434, 10, -4 }, { -42401, 10, -4 }, { -34582, 10, -4 }, { -39256, 10, -4 }, { -34468, 10, -4 }, { -27123, 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, aromatic }, aid1 { 4, 4, 5, 5, 9, 11, 11, 12, 14, 14, 15, 16, 18, 18, 19, 20, 21, 22, 23, 24, 25, 29 }, aid2 { 9, 12, 9, 15, 11, 13, 16, 13, 19, 20, 17, 17, 21, 25, 22, 24, 23, 26, 29, 26, 31, 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 { 662, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 10 }, { 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 '00000371F07BB0000000000000000000000000000001600000003C60 8000000000005801FC00001E00100000000C0CC19F063FB6DFCC1400A803377774008288293522 A009D8A13EECD88D6EF2C4BD9B94312A6CD613CAE9A798D9F29E20000300000040004000060000 008000000000000000'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-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[2,3-b]pyridin-6 -yl]-N-[2-(dimethylamino)ethyl]benzamide" }, { 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-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6-pyrrolo[2,3-b]pyridi nyl]-N-[2-(dimethylamino)ethyl]benzamide" }, { 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-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[2,3-b]pyridin-6 -yl]-N-[2-(dimethylamino)ethyl]benzamide" }, { 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-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[2,3-b]pyridin-6 -yl]-N-[2-(dimethylamino)ethyl]benzamide" }, { 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-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[2,3-b]pyridin-6 -yl]-N-[2-(dimethylamino)ethyl]benzamide" }, { 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 "N-[2-(dimethylamino)ethyl]-3-(1-homoveratrylpyrrolo[2,3-b] pyridin-6-yl)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H32N4O3/c1-31(2)17-14-29-28(33)23-7-5-6-22(19- 23)24-10-9-21-13-16-32(27(21)30-24)15-12-20-8-11-25(34-3)26(18-20)35-4/h5-11,1 3,16,18-19H,12,14-15,17H2,1-4H3,(H,29,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VCCYWSLRRGOGAE-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 { 41, 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 "472.24744090" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H32N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "472.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)CCNC(=O)C1=CC=CC(=C1)C2=NC3=C(C=C2)C=CN3CCC4=CC(=C(C= C4)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)CCNC(=O)C1=CC=CC(=C1)C2=NC3=C(C=C2)C=CN3CCC4=CC(=C(C= C4)OC)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 { 686, 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 "472.24744090" } }, count { heavy-atom 35, 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 } } }