PC-Compounds ::= { { id { id cid 3045375 }, 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 }, element { cl, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 25, 7, 21, 12, 19, 9, 10, 12, 11, 14, 19, 8, 9, 33, 10, 34, 35, 36, 37, 38, 39, 13, 15, 13, 18, 16, 40, 41, 17, 22, 17, 42, 43, 23, 20, 44, 20, 24, 27, 45, 46, 25, 47, 26, 48, 28, 29, 26, 49, 50, 51, 52, 30, 53, 31, 54, 32, 55, 32, 56, 57 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 8, bottom 9, below 33, parity clockwise, 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 }, conformers { { x { { 8341, 10, -3 }, { 33894, 10, -4 }, { 65862, 10, -4 }, { 57144, 10, -4 }, { 48542, 10, -4 }, { 65968, 10, -4 }, { 37855, 10, -4 }, { 32756, 10, -4 }, { 47612, 10, -4 }, { 3936, 10, -3 }, { 65968, 10, -4 }, { 57144, 10, -4 }, { 57029, 10, -4 }, { 74628, 10, -4 }, { 74628, 10, -4 }, { 83288, 10, -4 }, { 83288, 10, -4 }, { 47968, 10, -4 }, { 57029, 10, -4 }, { 47968, 10, -4 }, { 23962, 10, -4 }, { 74468, 10, -4 }, { 92388, 10, -4 }, { 39327, 10, -4 }, { 83448, 10, -4 }, { 92469, 10, -4 }, { 2, 10, 0 }, { 39366, 10, -4 }, { 30648, 10, -4 }, { 30725, 10, -4 }, { 22007, 10, -4 }, { 22045, 10, -4 }, { 41813, 10, -4 }, { 27782, 10, -4 }, { 28554, 10, -4 }, { 53812, 10, -4 }, { 48332, 10, -4 }, { 34303, 10, -4 }, { 42398, 10, -4 }, { 70643, 10, -4 }, { 78614, 10, -4 }, { 85409, 10, -4 }, { 89394, 10, -4 }, { 42611, 10, -4 }, { 17929, 10, -4 }, { 24322, 10, -4 }, { 69063, 10, -4 }, { 97722, 10, -4 }, { 9785, 10, -3 }, { 25693, 10, -4 }, { 17544, 10, -4 }, { 14307, 10, -4 }, { 44747, 10, -4 }, { 30624, 10, -4 }, { 30748, 10, -4 }, { 16625, 10, -4 }, { 16688, 10, -4 } }, y { { 19771, 10, -4 }, { 30854, 10, -4 }, { 9324, 10, -4 }, { -36268, 10, -4 }, { 9524, 10, -4 }, { -20922, 10, -4 }, { 21673, 10, -4 }, { 13071, 10, -4 }, { 19481, 10, -4 }, { 5562, 10, -4 }, { -10922, 10, -4 }, { 4424, 10, -4 }, { -5575, 10, -4 }, { -25922, 10, -4 }, { -5922, 10, -4 }, { -20922, 10, -4 }, { -10922, 10, -4 }, { -10714, 10, -4 }, { -26268, 10, -4 }, { -2113, 10, -3 }, { 32015, 10, -4 }, { 4493, 10, -4 }, { -5853, 10, -4 }, { -26163, 10, -4 }, { 9771, 10, -4 }, { 4563, 10, -4 }, { 41197, 10, -4 }, { -36163, 10, -4 }, { -21197, 10, -4 }, { -41197, 10, -4 }, { -2623, 10, -3 }, { -3623, 10, -3 }, { 26446, 10, -4 }, { 16773, 10, -4 }, { 8512, 10, -4 }, { 19409, 10, -4 }, { 25639, 10, -4 }, { 1976, 10, -4 }, { 158, 10, -4 }, { -30671, 10, -4 }, { -30671, 10, -4 }, { -26748, 10, -4 }, { -19845, 10, -4 }, { -7593, 10, -4 }, { 30584, 10, -4 }, { 25825, 10, -4 }, { 7531, 10, -4 }, { -9015, 10, -4 }, { 7642, 10, -4 }, { 43653, 10, -4 }, { 46889, 10, -4 }, { 3874, 10, -3 }, { -39242, 10, -4 }, { -14997, 10, -4 }, { -47397, 10, -4 }, { -23151, 10, -4 }, { -39351, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 11, 13, 15, 15, 17, 18, 19, 22, 23, 24, 24, 25, 28, 29, 30, 31 }, aid2 { 11, 19, 2, 13, 18, 17, 22, 23, 20, 20, 25, 26, 28, 29, 26, 30, 31, 32, 32 } } } } } }, 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 { 816, 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 3 }, { 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 0 }, { 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 '00000371E07B30000400000000000000000000000001600000003C60 81000000000000B14000001E02000000000C1EE198263200830004008802255250008200002005 000888010806C80A20328197118720086286009889C71888808E84000020001000000800004000 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 "10-chloro-1-[(3S)-3-ethoxypyrrolidine-1-carbonyl]-3-phenyl -6,7-dihydrobenzo[a]quinolizin-4-one" }, { 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 "10-chloro-1-[[(3S)-3-ethoxy-1-pyrrolidinyl]-oxomethyl]-3-p henyl-6,7-dihydrobenzo[a]quinolizin-4-one" }, { 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 "10-chloro-1-[(3S)-3-ethoxypyrrolidine-1-carbonyl]-3 -phenyl-6,7-dihydrobenzo[a]quinolizin-4-one" }, { 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 "10-chloro-1-[(3S)-3-ethoxypyrrolidine-1-carbonyl]-3-phenyl -6,7-dihydrobenzo[a]quinolizin-4-one" }, { 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 "10-chloranyl-1-[(3S)-3-ethoxypyrrolidin-1-yl]carbonyl-3-ph enyl-6,7-dihydrobenzo[a]quinolizin-4-one" }, { 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 "10-chloro-1-[(3S)-3-ethoxypyrrolidine-1-carbonyl]-3-phenyl -6,7-dihydrobenzo[a]quinolizin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H25ClN2O3/c1-2-32-20-11-12-28(16-20)25(30)23-1 5-22(17-6-4-3-5-7-17)26(31)29-13-10-18-8-9-19(27)14-21(18)24(23)29/h3-9,14-15, 20H,2,10-13,16H2,1H3/t20-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CBSWRAUYCIIUEI-FQEVSTJZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 39, 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 "448.1553704" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H25ClN2O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "448.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1CCN(C1)C(=O)C2=C3C4=C(CCN3C(=O)C(=C2)C5=CC=CC=C5)C=CC (=C4)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCO[C@H]1CCN(C1)C(=O)C2=C3C4=C(CCN3C(=O)C(=C2)C5=CC=CC=C5) C=CC(=C4)Cl" }, { 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 { 498, 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 "448.1553704" } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }