PC-Compounds ::= { { id { id cid 24107 }, 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 }, element { cl, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 22 }, aid2 { 21, 13, 5, 6, 11, 12, 13, 20, 7, 9, 23, 8, 24, 25, 10, 14, 10, 26, 27, 12, 16, 15, 13, 28, 29, 17, 18, 30, 19, 32, 21, 31, 22, 33, 19, 34, 35, 36, 37, 38, 22, 39 }, order { single, double, 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, single, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 7, bottom 9, below 23, 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 }, conformers { { x { { 2, 10, 0 }, { 63155, 10, -4 }, { 62826, 10, -4 }, { 48816, 10, -4 }, { 53816, 10, -4 }, { 71522, 10, -4 }, { 52878, 10, -4 }, { 70824, 10, -4 }, { 44807, 10, -4 }, { 61439, 10, -4 }, { 65051, 10, -4 }, { 42582, 10, -4 }, { 58816, 10, -4 }, { 42996, 10, -4 }, { 60711, 10, -4 }, { 37281, 10, -4 }, { 32676, 10, -4 }, { 42019, 10, -4 }, { 50936, 10, -4 }, { 44478, 10, -4 }, { 27304, 10, -4 }, { 24986, 10, -4 }, { 48423, 10, -4 }, { 77546, 10, -4 }, { 73999, 10, -4 }, { 72518, 10, -4 }, { 7699, 10, -3 }, { 70637, 10, -4 }, { 68917, 10, -4 }, { 37942, 10, -4 }, { 38731, 10, -4 }, { 65848, 10, -4 }, { 31367, 10, -4 }, { 36402, 10, -4 }, { 50449, 10, -4 }, { 50064, 10, -4 }, { 41788, 10, -4 }, { 38892, 10, -4 }, { 19069, 10, -4 } }, y { { -6237, 10, -4 }, { 31379, 10, -4 }, { 4801, 10, -4 }, { 22369, 10, -4 }, { 462, 10, -4 }, { -933, 10, -4 }, { -9912, 10, -4 }, { -11326, 10, -4 }, { 4801, 10, -4 }, { -15845, 10, -4 }, { 14551, 10, -4 }, { 14551, 10, -4 }, { 22369, 10, -4 }, { -14392, 10, -4 }, { -26671, 10, -4 }, { -24, 10, -2 }, { 17774, 10, -4 }, { -25198, 10, -4 }, { -31379, 10, -4 }, { 31379, 10, -4 }, { 593, 10, -4 }, { 10748, 10, -4 }, { -2596, 10, -4 }, { -2401, 10, -4 }, { 4751, 10, -4 }, { -1729, 10, -3 }, { -10677, 10, -4 }, { 1186, 10, -3 }, { 19398, 10, -4 }, { -10801, 10, -4 }, { -8429, 10, -4 }, { -30144, 10, -4 }, { 23834, 10, -4 }, { -27823, 10, -4 }, { -37559, 10, -4 }, { 34069, 10, -4 }, { 36965, 10, -4 }, { 28688, 10, -4 }, { 12598, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 7, 7, 9, 9, 10, 12, 14, 15, 16, 17, 18, 21 }, aid2 { 7, 10, 14, 12, 16, 15, 17, 18, 19, 21, 22, 19, 22 } } } } } }, 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 { 443, 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 2 }, { 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 0 }, { 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 '00000371E07B20000400000000000000000000000000000000003C60 80000580000000B14000001E02000000000C2AC1982432C0830000008802255250008200002107 00088800886688086022C1D3B1942008608600C8C8071080C00E80004020001200000000804000 240000000000000000'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 "2-chloro-5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d] [1,4]benzodiazepin-6-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 "2-chloro-5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d] [1,4]benzodiazepin-6-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 "2-chloro-5-methyl-7,9,10,14b-tetrahydroisoquinolino [2,1-d][1,4]benzodiazepin-6-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 "2-chloro-5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d] [1,4]benzodiazepin-6-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 "2-chloranyl-5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1 -d][1,4]benzodiazepin-6-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 "2-chloro-5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d] [1,4]benzodiazepin-6-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/C18H17ClN2O/c1-20-16-7-6-13(19)10-15(16)18-14-5-3 -2-4-12(14)8-9-21(18)11-17(20)22/h2-7,10,18H,8-9,11H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YAQKGZXXQNKEET-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 { 33, 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 "312.1029409" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H17ClN2O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "312.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C(=O)CN2CCC3=CC=CC=C3C2C4=C1C=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 "CN1C(=O)CN2CCC3=CC=CC=C3C2C4=C1C=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 { 236, 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 "312.1029409" } }, count { heavy-atom 22, 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 } } }