PC-Compounds ::= { { id { id cid 69067834 }, 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 }, element { cl, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21 }, aid2 { 22, 12, 6, 8, 13, 7, 9, 12, 14, 45, 46, 7, 10, 11, 23, 24, 9, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 14, 16, 17, 15, 35, 18, 19, 36, 20, 37, 21, 38, 39, 40, 41, 42, 43, 44, 22, 47, 22, 48 }, order { 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, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 12, bottom 15, below 35, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 3866, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 2, 10, 0 }, { 25, 10, -1 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 64641, 10, -4 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 2788, 10, -3 }, { 23894, 10, -4 }, { 49441, 10, -4 }, { 53426, 10, -4 }, { 53426, 10, -4 }, { 49441, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 19631, 10, -4 }, { 219, 10, -2 }, { 30369, 10, -4 }, { 41951, 10, -4 }, { 55981, 10, -4 }, { 5269, 10, -3 }, { 24631, 10, -4 }, { 67741, 10, -4 }, { 7001, 10, -3 }, { 61541, 10, -4 }, { 49781, 10, -4 }, { 55981, 10, -4 }, { 62181, 10, -4 }, { 5269, 10, -3 }, { 41951, 10, -4 }, { 5269, 10, -3 }, { 24631, 10, -4 } }, y { { -4405, 10, -3 }, { 3095, 10, -3 }, { -405, 10, -3 }, { 1595, 10, -3 }, { 4095, 10, -3 }, { 95, 10, -3 }, { 1095, 10, -3 }, { 95, 10, -3 }, { 1095, 10, -3 }, { 95, 10, -3 }, { -771, 10, -3 }, { 2595, 10, -3 }, { -1405, 10, -3 }, { 3095, 10, -3 }, { 2595, 10, -3 }, { -1905, 10, -3 }, { -1905, 10, -3 }, { 3095, 10, -3 }, { 1595, 10, -3 }, { -2905, 10, -3 }, { -2905, 10, -3 }, { -3405, 10, -3 }, { 16776, 10, -4 }, { 9873, 10, -4 }, { -4876, 10, -4 }, { 2027, 10, -4 }, { 9873, 10, -4 }, { 16776, 10, -4 }, { 715, 10, -3 }, { 95, 10, -3 }, { -525, 10, -3 }, { -461, 10, -3 }, { -1308, 10, -3 }, { -1081, 10, -3 }, { 3405, 10, -3 }, { 3215, 10, -3 }, { -1595, 10, -3 }, { -1595, 10, -3 }, { 25581, 10, -4 }, { 3405, 10, -3 }, { 36319, 10, -4 }, { 1595, 10, -3 }, { 975, 10, -3 }, { 1595, 10, -3 }, { 4405, 10, -3 }, { 4405, 10, -3 }, { -3215, 10, -3 }, { -3215, 10, -3 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 16, 17, 20, 21 }, aid2 { 16, 17, 5, 20, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 391, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B20000400000000000000000000000000000000003C40 00000000000000010000001E02100000000DAAC1902432C0834000008800255250008200002107 00088881886688086032C19391942008609600C8C8071000000800004000000000000000800000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-amino-1-[4-(4-chlorophenyl)-3,3-dimethyl-piperazin-1-yl] -3-methyl-butan-1-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-amino-1-[4-(4-chlorophenyl)-3,3-dimethyl-1-piperazinyl]- 3-methyl-1-butanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-amino-1-[4-(4-chlorophenyl)-3,3-dimethylpiperazin-1-yl]- 3-methylbutan-1-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-amino-1-[4-(4-chlorophenyl)-3,3-dimethylpiperazin-1-yl]- 3-methylbutan-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-azanyl-1-[4-(4-chlorophenyl)-3,3-dimethyl-piperazin-1-yl ]-3-methyl-butan-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-amino-1-[4-(4-chlorophenyl)-3,3-dimethyl-piperazino]-3-m ethyl-butan-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H26ClN3O/c1-12(2)15(19)16(22)20-9-10-21(17(3,4 )11-20)14-7-5-13(18)6-8-14/h5-8,12,15H,9-11,19H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "AHNZZIJZVLHXOH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "323.1764402" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H26ClN3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "323.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C(C(=O)N1CCN(C(C1)(C)C)C2=CC=C(C=C2)Cl)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C(C(=O)N1CCN(C(C1)(C)C)C2=CC=C(C=C2)Cl)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 496, 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 "323.1764402" } }, 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 } } }