PC-Compounds ::= { { id { id cid 2818 }, 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 }, element { cl, n, n, 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, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23 }, aid2 { 22, 6, 7, 10, 8, 9, 12, 10, 14, 35, 13, 16, 8, 24, 25, 9, 26, 27, 28, 29, 30, 31, 11, 13, 15, 32, 33, 34, 17, 16, 18, 19, 36, 21, 20, 37, 22, 38, 20, 39, 41, 23, 40, 23, 42 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, double, single, 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 }, conformers { { x { { 87204, 10, -4 }, { 39491, 10, -4 }, { 30814, 10, -4 }, { 5383, 10, -3 }, { 4883, 10, -3 }, { 29519, 10, -4 }, { 45125, 10, -4 }, { 2518, 10, -3 }, { 40786, 10, -4 }, { 4383, 10, -3 }, { 37595, 10, -4 }, { 26475, 10, -4 }, { 3982, 10, -3 }, { 60065, 10, -4 }, { 2769, 10, -3 }, { 5784, 10, -3 }, { 32295, 10, -4 }, { 6997, 10, -3 }, { 2, 10, 0 }, { 22318, 10, -4 }, { 65365, 10, -4 }, { 7766, 10, -3 }, { 75342, 10, -4 }, { 23551, 10, -4 }, { 30137, 10, -4 }, { 49563, 10, -4 }, { 50159, 10, -4 }, { 20742, 10, -4 }, { 20146, 10, -4 }, { 46754, 10, -4 }, { 40168, 10, -4 }, { 32061, 10, -4 }, { 23785, 10, -4 }, { 20889, 10, -4 }, { 5652, 10, -3 }, { 2638, 10, -3 }, { 33744, 10, -4 }, { 7128, 10, -3 }, { 14083, 10, -4 }, { 63916, 10, -4 }, { 17789, 10, -4 }, { 79871, 10, -4 } }, y { { -14271, 10, -4 }, { 3375, 10, -4 }, { 21394, 10, -4 }, { -5635, 10, -4 }, { -27541, 10, -4 }, { 4122, 10, -4 }, { 11637, 10, -4 }, { 13132, 10, -4 }, { 20647, 10, -4 }, { -5635, 10, -4 }, { -13453, 10, -4 }, { 30404, 10, -4 }, { -23202, 10, -4 }, { -13453, 10, -4 }, { -1023, 10, -3 }, { -23202, 10, -4 }, { -30404, 10, -4 }, { -1023, 10, -3 }, { -17255, 10, -4 }, { -2741, 10, -3 }, { -30404, 10, -4 }, { -17256, 10, -4 }, { -27411, 10, -4 }, { 2443, 10, -4 }, { -2047, 10, -4 }, { 7308, 10, -4 }, { 15257, 10, -4 }, { 17461, 10, -4 }, { 9513, 10, -4 }, { 22326, 10, -4 }, { 26816, 10, -4 }, { 33094, 10, -4 }, { 3599, 10, -3 }, { 27714, 10, -4 }, { -49, 10, -4 }, { -4169, 10, -4 }, { -36432, 10, -4 }, { -417, 10, -3 }, { -15405, 10, -4 }, { -36432, 10, -4 }, { -31645, 10, -4 }, { -31645, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 13, 14, 14, 15, 16, 17, 18, 19, 21, 22 }, aid2 { 13, 15, 17, 16, 18, 19, 21, 20, 22, 20, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 584, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 1 }, { 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 "2021.05.07" }, value binary '00000371E07B80000400000000000000000000000000000000003C40 80000400000000010000001C02100000000C0AC1102433C083C00000A003246244008200002107 00088800387698886022C19391942008689002C8C8271000000000004000020000200000800004 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-chloro-6-(4-methylpiperazin-1-yl)-5H-benzo[b][1,4]benzod iazepine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-chloro-6-(4-methyl-1-piperazinyl)-5H-benzo[b][1,4]benzod iazepine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-chloro-6-(4-methylpiperazin-1-yl)-5H-benzo[b][1,4 ]benzodiazepine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-chloro-6-(4-methylpiperazin-1-yl)-5H-benzo[b][1,4]benzod iazepine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-chloranyl-6-(4-methylpiperazin-1-yl)-5H-benzo[b][1,4]ben zodiazepine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-chloro-6-(4-methylpiperazino)-5H-benzo[b][1,4]benzodiaze pine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15 (14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZUXABONWMNSFBN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 32, 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 "326.1298243" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H19ClN4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "326.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCN(CC1)C2=C3C=CC=CC3=NC4=C(N2)C=C(C=C4)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCN(CC1)C2=C3C=CC=CC3=NC4=C(N2)C=C(C=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 "2021.05.07" }, value fval { 309, 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 "326.1298243" } }, count { heavy-atom 23, 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 } } }