PC-Compounds ::= { { id { id cid 25217183 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 29, 29, 29, 30, 31, 31, 32, 32, 33 }, aid2 { 16, 28, 30, 33, 7, 8, 11, 12, 13, 16, 28, 29, 57, 9, 34, 35, 10, 36, 37, 10, 38, 39, 40, 41, 12, 42, 43, 44, 45, 14, 46, 47, 15, 48, 49, 17, 18, 17, 19, 20, 50, 21, 51, 21, 22, 52, 23, 24, 25, 53, 26, 54, 27, 55, 27, 56, 28, 30, 58, 59, 31, 32, 60, 33, 61, 62 }, order { double, 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, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 123063, 10, -4 }, { 61878, 10, -4 }, { 2672, 10, -3 }, { 157704, 10, -4 }, { 131724, 10, -4 }, { 5316, 10, -3 }, { 15875, 10, -3 }, { 16684, 10, -3 }, { 168531, 10, -4 }, { 173531, 10, -4 }, { 149044, 10, -4 }, { 140384, 10, -4 }, { 131724, 10, -4 }, { 123063, 10, -4 }, { 114403, 10, -4 }, { 123063, 10, -4 }, { 114403, 10, -4 }, { 105464, 10, -4 }, { 105464, 10, -4 }, { 96403, 10, -4 }, { 96403, 10, -4 }, { 87762, 10, -4 }, { 79083, 10, -4 }, { 87801, 10, -4 }, { 70442, 10, -4 }, { 7916, 10, -3 }, { 7048, 10, -3 }, { 6184, 10, -3 }, { 44519, 10, -4 }, { 3584, 10, -3 }, { 34756, 10, -4 }, { 24967, 10, -4 }, { 2, 10, 0 }, { 15255, 10, -3 }, { 158102, 10, -4 }, { 171856, 10, -4 }, { 16374, 10, -3 }, { 166615, 10, -4 }, { 174195, 10, -4 }, { 178547, 10, -4 }, { 17768, 10, -3 }, { 15303, 10, -3 }, { 145059, 10, -4 }, { 136399, 10, -4 }, { 144369, 10, -4 }, { 13783, 10, -3 }, { 133844, 10, -4 }, { 127049, 10, -4 }, { 119078, 10, -4 }, { 105535, 10, -4 }, { 105535, 10, -4 }, { 91046, 10, -4 }, { 79059, 10, -4 }, { 93182, 10, -4 }, { 65061, 10, -4 }, { 79184, 10, -4 }, { 53136, 10, -4 }, { 48523, 10, -4 }, { 40552, 10, -4 }, { 39348, 10, -4 }, { 22423, 10, -4 }, { 13836, 10, -4 } }, y { { -26659, 10, -4 }, { 28683, 10, -4 }, { 17886, 10, -4 }, { -16659, 10, -4 }, { -11659, 10, -4 }, { 13716, 10, -4 }, { -26604, 10, -4 }, { -12591, 10, -4 }, { -28683, 10, -4 }, { -20023, 10, -4 }, { -11659, 10, -4 }, { -16659, 10, -4 }, { -1659, 10, -4 }, { 3341, 10, -4 }, { -1659, 10, -4 }, { -16659, 10, -4 }, { -11659, 10, -4 }, { 3688, 10, -4 }, { -17005, 10, -4 }, { -145, 10, -3 }, { -11867, 10, -4 }, { 3583, 10, -4 }, { -1384, 10, -4 }, { 13583, 10, -4 }, { 365, 10, -3 }, { 18616, 10, -4 }, { 1365, 10, -3 }, { 18683, 10, -4 }, { 1875, 10, -3 }, { 13783, 10, -4 }, { 3842, 10, -4 }, { 1801, 10, -4 }, { 1048, 10, -3 }, { -26604, 10, -4 }, { -3277, 10, -3 }, { -8947, 10, -4 }, { -7222, 10, -4 }, { -34579, 10, -4 }, { -31205, 10, -4 }, { -23667, 10, -4 }, { -15415, 10, -4 }, { -6909, 10, -4 }, { -6909, 10, -4 }, { -21408, 10, -4 }, { -21408, 10, -4 }, { -2735, 10, -4 }, { 4168, 10, -4 }, { 8091, 10, -4 }, { 8091, 10, -4 }, { 9888, 10, -4 }, { -23205, 10, -4 }, { -14987, 10, -4 }, { -7584, 10, -4 }, { 16662, 10, -4 }, { 57, 10, -3 }, { 24816, 10, -4 }, { 7516, 10, -4 }, { 23484, 10, -4 }, { 23514, 10, -4 }, { -324, 10, -4 }, { -3854, 10, -4 }, { 11152, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 15, 15, 17, 18, 19, 20, 22, 22, 23, 24, 25, 26, 30, 31, 32 }, aid2 { 30, 33, 17, 18, 19, 20, 21, 21, 23, 24, 25, 26, 27, 27, 31, 32, 33 } } } } } }, 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 { 672, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 7 }, { 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 '00000371E07B30000000000000000000000000000001624000003C60 80000000000000B1D000001E00100000000C04E19806300483C004408802A95290008208002420 000888818E0CC80E663284B53B973928E4C61198A9879899C28EC0000200001000008000040000 200000000000000000'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 "N-(2-furylmethyl)-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4- dihydroisoquinolin-6-yl]benzamide" }, { 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 "N-(2-furanylmethyl)-4-[1-oxo-2-[2-(1-pyrrolidinyl)ethyl]-3 ,4-dihydroisoquinolin-6-yl]benzamide" }, { 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 "N-(furan-2-ylmethyl)-4-[1-oxo-2-(2-pyrrolidin-1-yle thyl)-3,4-dihydroisoquinolin-6-yl]benzamide" }, { 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 "N-(furan-2-ylmethyl)-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3 ,4-dihydroisoquinolin-6-yl]benzamide" }, { 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 "N-(furan-2-ylmethyl)-4-[1-oxidanylidene-2-(2-pyrrolidin-1- ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide" }, { 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 "N-(2-furfuryl)-4-[1-keto-2-(2-pyrrolidinoethyl)-3,4-dihydr oisoquinolin-6-yl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H29N3O3/c31-26(28-19-24-4-3-17-33-24)21-7-5-20 (6-8-21)22-9-10-25-23(18-22)11-14-30(27(25)32)16-15-29-12-1-2-13-29/h3-10,17-1 8H,1-2,11-16,19H2,(H,28,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WYMBHGMKRJYHMY-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 { 34, 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 "443.22089180" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H29N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "443.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCN(C1)CCN2CCC3=C(C2=O)C=CC(=C3)C4=CC=C(C=C4)C(=O)NCC5=C C=CO5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCN(C1)CCN2CCC3=C(C2=O)C=CC(=C3)C4=CC=C(C=C4)C(=O)NCC5=C C=CO5" }, { 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 { 658, 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 "443.22089180" } }, 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 } } }