PC-Compounds ::= { { id { id cid 53299589 }, 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 }, element { o, 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, 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, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 21, 23, 23, 24, 25, 25, 26, 26, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 13, 27, 29, 28, 30, 7, 13, 32, 21, 22, 22, 46, 47, 8, 11, 31, 9, 12, 10, 15, 16, 19, 33, 34, 35, 17, 36, 14, 20, 22, 23, 37, 17, 38, 39, 20, 21, 25, 24, 41, 40, 26, 24, 42, 43, 27, 44, 28, 45, 28, 48, 49, 50, 51, 52, 53 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 11, below 31, 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 }, conformers { { x { { 81282, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72622, 10, -4 }, { 55301, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 89942, 10, -4 }, { 89942, 10, -4 }, { 72622, 10, -4 }, { 72622, 10, -4 }, { 63961, 10, -4 }, { 98882, 10, -4 }, { 81282, 10, -4 }, { 72622, 10, -4 }, { 46641, 10, -4 }, { 98882, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 107942, 10, -4 }, { 107942, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 20038, 10, -4 }, { 20038, 10, -4 }, { 81282, 10, -4 }, { 67252, 10, -4 }, { 86842, 10, -4 }, { 95312, 10, -4 }, { 93042, 10, -4 }, { 67252, 10, -4 }, { 9881, 10, -3 }, { 81282, 10, -4 }, { 67252, 10, -4 }, { 55301, 10, -4 }, { 9881, 10, -3 }, { 1133, 10, -2 }, { 1133, 10, -2 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 72622, 10, -4 }, { 77991, 10, -4 }, { 26238, 10, -4 }, { 20062, 10, -4 }, { 13839, 10, -4 }, { 13839, 10, -4 }, { 20062, 10, -4 }, { 26238, 10, -4 } }, y { { -12553, 10, -4 }, { -7311, 10, -4 }, { -27794, 10, -4 }, { 2447, 10, -4 }, { -27553, 10, -4 }, { -27553, 10, -4 }, { 7447, 10, -4 }, { 17447, 10, -4 }, { 22447, 10, -4 }, { 32447, 10, -4 }, { 2447, 10, -4 }, { 22447, 10, -4 }, { -7553, 10, -4 }, { -12553, 10, -4 }, { 17101, 10, -4 }, { 37447, 10, -4 }, { 32447, 10, -4 }, { -12553, 10, -4 }, { 37794, 10, -4 }, { -7553, 10, -4 }, { -22553, 10, -4 }, { -22553, 10, -4 }, { 22239, 10, -4 }, { 32656, 10, -4 }, { -7206, 10, -4 }, { -27899, 10, -4 }, { -12344, 10, -4 }, { -22761, 10, -4 }, { 2689, 10, -4 }, { -37794, 10, -4 }, { 1247, 10, -4 }, { 5547, 10, -4 }, { -2922, 10, -4 }, { -653, 10, -4 }, { 7817, 10, -4 }, { 19347, 10, -4 }, { 10901, 10, -4 }, { 43647, 10, -4 }, { 35547, 10, -4 }, { -1353, 10, -4 }, { 43994, 10, -4 }, { 19119, 10, -4 }, { 35776, 10, -4 }, { -1006, 10, -4 }, { -34099, 10, -4 }, { -33753, 10, -4 }, { -24453, 10, -4 }, { 2665, 10, -4 }, { 8889, 10, -4 }, { 2713, 10, -4 }, { -37818, 10, -4 }, { -43994, 10, -4 }, { -3777, 10, -3 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 8, 8, 9, 9, 10, 10, 12, 14, 14, 15, 16, 18, 18, 18, 19, 21, 23, 25, 26, 27 }, aid2 { 21, 22, 11, 9, 12, 10, 15, 16, 19, 17, 20, 22, 23, 17, 20, 21, 25, 24, 26, 24, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.06.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 588, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B30000000000000000000000000000000000000003C60 C1000000000000F1F400001E00100000000C2CC19E0633F6F2C81400A803277274008288292522 200898A13EECD88D26FAC4F59B8431AA66D61BCAE9E7B8D9F39EA0400302001240004080060400 248000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-amino-6,7-dimethoxy-N-[1-(1-naphthyl)ethyl]quinoline-3-c arboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-amino-6,7-dimethoxy-N-[1-(1-naphthalenyl)ethyl]-3-quinol inecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-amino-6,7-dimethoxy-N-(1-naphthalen-1-ylethyl)qui noline-3-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-amino-6,7-dimethoxy-N-(1-naphthalen-1-ylethyl)quinoline- 3-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-azanyl-6,7-dimethoxy-N-(1-naphthalen-1-ylethyl)quinoline -3-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-amino-6,7-dimethoxy-N-[1-(1-naphthyl)ethyl]quinoline-3-c arboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C24H23N3O3/c1-14(17-10-6-8-15-7-4-5-9-18(15)17)26 -24(28)19-11-16-12-21(29-2)22(30-3)13-20(16)27-23(19)25/h4-14H,1-3H3,(H2,25,27 )(H,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SMRGDRXOPYCHTR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 48, 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 "401.17394160" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H23N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "401.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C1=CC=CC2=CC=CC=C21)NC(=O)C3=C(N=C4C=C(C(=CC4=C3)OC)OC)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C1=CC=CC2=CC=CC=C21)NC(=O)C3=C(N=C4C=C(C(=CC4=C3)OC)OC)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 865, 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 "401.17394160" } }, count { heavy-atom 30, 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 } } }