PC-Compounds ::= { { id { id cid 60188807 }, 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 }, 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, 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, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 32 }, aid2 { 14, 58, 15, 31, 32, 8, 11, 15, 9, 13, 18, 15, 17, 47, 8, 9, 10, 33, 12, 34, 14, 35, 11, 36, 37, 38, 39, 13, 16, 19, 40, 41, 22, 42, 20, 21, 43, 44, 45, 46, 25, 48, 23, 49, 50, 24, 51, 52, 25, 26, 24, 53, 54, 55, 56, 57, 27, 28, 29, 59, 30, 60, 31, 61, 31, 62, 63, 64, 65 }, order { single, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, double, 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, single, single } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 9, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 7, bottom 12, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 14, bottom 7, below 35, parity counterclockwise, 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 }, conformers { { x { { 72314, 10, -4 }, { 49103, 10, -4 }, { 7232, 10, -3 }, { 45531, 10, -4 }, { 72314, 10, -4 }, { 3264, 10, -3 }, { 54994, 10, -4 }, { 54994, 10, -4 }, { 63654, 10, -4 }, { 45531, 10, -4 }, { 39695, 10, -4 }, { 63654, 10, -4 }, { 72314, 10, -4 }, { 63654, 10, -4 }, { 42425, 10, -4 }, { 63493, 10, -4 }, { 29533, 10, -4 }, { 80974, 10, -4 }, { 81414, 10, -4 }, { 35397, 10, -4 }, { 20017, 10, -4 }, { 72474, 10, -4 }, { 29505, 10, -4 }, { 2, 10, 0 }, { 81494, 10, -4 }, { 72435, 10, -4 }, { 81076, 10, -4 }, { 63756, 10, -4 }, { 81038, 10, -4 }, { 63717, 10, -4 }, { 72358, 10, -4 }, { 8096, 10, -3 }, { 54094, 10, -4 }, { 54094, 10, -4 }, { 69023, 10, -4 }, { 40158, 10, -4 }, { 48042, 10, -4 }, { 35087, 10, -4 }, { 35087, 10, -4 }, { 57548, 10, -4 }, { 61533, 10, -4 }, { 58088, 10, -4 }, { 25157, 10, -4 }, { 77874, 10, -4 }, { 86344, 10, -4 }, { 84075, 10, -4 }, { 28499, 10, -4 }, { 86747, 10, -4 }, { 40012, 10, -4 }, { 39997, 10, -4 }, { 1385, 10, -3 }, { 18739, 10, -4 }, { 34869, 10, -4 }, { 26974, 10, -4 }, { 187, 10, -2 }, { 13835, 10, -4 }, { 86876, 10, -4 }, { 72314, 10, -4 }, { 86457, 10, -4 }, { 58398, 10, -4 }, { 86395, 10, -4 }, { 58336, 10, -4 }, { 84081, 10, -4 }, { 86318, 10, -4 }, { 7784, 10, -3 } }, y { { -44763, 10, -4 }, { 5233, 10, -4 }, { 4593, 10, -3 }, { -11716, 10, -4 }, { -24763, 10, -4 }, { -148, 10, -4 }, { -24763, 10, -4 }, { -14763, 10, -4 }, { -29763, 10, -4 }, { -2781, 10, -3 }, { -19763, 10, -4 }, { -9763, 10, -4 }, { -14763, 10, -4 }, { -39763, 10, -4 }, { -221, 10, -3 }, { 652, 10, -4 }, { 9357, 10, -4 }, { -29763, 10, -4 }, { -9694, 10, -4 }, { 17457, 10, -4 }, { 12431, 10, -4 }, { 593, 10, -3 }, { 25537, 10, -4 }, { 22431, 10, -4 }, { 722, 10, -4 }, { 1593, 10, -3 }, { 20963, 10, -4 }, { 20896, 10, -4 }, { 30963, 10, -4 }, { 30896, 10, -4 }, { 3593, 10, -3 }, { 50963, 10, -4 }, { -33215, 10, -4 }, { -6311, 10, -4 }, { -32863, 10, -4 }, { -30902, 10, -4 }, { -33479, 10, -4 }, { -15616, 10, -4 }, { -2391, 10, -3 }, { -38686, 10, -4 }, { -45589, 10, -4 }, { 369, 10, -3 }, { 4965, 10, -4 }, { -35132, 10, -4 }, { -32863, 10, -4 }, { -24394, 10, -4 }, { -4763, 10, -4 }, { -12856, 10, -4 }, { 13317, 10, -4 }, { 21614, 10, -4 }, { 13068, 10, -4 }, { 6364, 10, -4 }, { 28647, 10, -4 }, { 31197, 10, -4 }, { 28493, 10, -4 }, { 21772, 10, -4 }, { 3801, 10, -4 }, { -50963, 10, -4 }, { 17884, 10, -4 }, { 17776, 10, -4 }, { 34084, 10, -4 }, { 33976, 10, -4 }, { 45606, 10, -4 }, { 54084, 10, -4 }, { 5632, 10, -3 } }, style { annotation { wedge-up, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 8, 9, 12, 12, 13, 16, 19, 22, 26, 26, 27, 28, 29, 30 }, aid2 { 33, 34, 14, 13, 16, 19, 22, 25, 25, 27, 28, 29, 30, 31, 31 } } } } } }, 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 { 646, 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 2 }, { 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 4 }, { 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 '00000371F07B30000000000000000000000000000001E20000003C60 80000000000058B14000001E00100800000D2CE1980633C683C006008802244250008208002122 000888800E6C888E3622C4F19B8470286CD613D8E807B0D0F20EA8000200000200005000040000 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 "(3aR,4R,9bS)-N-cyclopentyl-4-(hydroxymethyl)-8-(4-methoxyp henyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide" }, { 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 "(3aR,4R,9bS)-N-cyclopentyl-4-(hydroxymethyl)-8-(4-methoxyp henyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide" }, { 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 "(3aR,4R,9bS)-N-c yclopentyl-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b< /I>-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide" }, { 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 "(3aR,4R,9bS)-N-cyclopentyl-4-(hydroxymethyl)-8-(4-methoxyp henyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide" }, { 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 "(3aR,4R,9bS)-N-cyclopentyl-4-(hydroxymethyl)-8-(4-methoxyp henyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide" }, { 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 "(3aR,4R,9bS)-N-cyclopentyl-8-(4-methoxyphenyl)-5-methyl-4- methylol-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H33N3O3/c1-28-23-12-9-18(17-7-10-20(32-2)11-8- 17)15-22(23)25-21(24(28)16-30)13-14-29(25)26(31)27-19-5-3-4-6-19/h7-12,15,19,2 1,24-25,30H,3-6,13-14,16H2,1-2H3,(H,27,31)/t21-,24-,25-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MWCSMAXBGVLEAN-TUSQITKMSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 36, 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 "435.25219192" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H33N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "435.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C(C2CCN(C2C3=C1C=CC(=C3)C4=CC=C(C=C4)OC)C(=O)NC5CCCC5)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1[C@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C4=CC=C(C=C4)OC)C (=O)NC5CCCC5)CO" }, { 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 { 65, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "435.25219192" } }, count { heavy-atom 32, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }