PC-Compounds ::= { { id { id cid 69950485 }, 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 }, element { cl, cl, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 17, 44, 12, 7, 8, 12, 9, 10, 14, 11, 38, 39, 9, 22, 23, 10, 24, 25, 26, 27, 28, 29, 12, 13, 30, 15, 16, 31, 17, 18, 32, 33, 34, 35, 36, 37, 19, 20, 40, 21, 41, 21, 42, 43 }, 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, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 6, top 13, bottom 12, below 30, 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 }, conformers { { x { { 3, 10, 0 }, { 0, 10, 0 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 64641, 10, -4 }, { 4732, 10, -3 }, { 73301, 10, -4 }, { 64641, 10, -4 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 3654, 10, -3 }, { 32554, 10, -4 }, { 62087, 10, -4 }, { 58101, 10, -4 }, { 32554, 10, -4 }, { 3654, 10, -3 }, { 58101, 10, -4 }, { 62087, 10, -4 }, { 50611, 10, -4 }, { 64641, 10, -4 }, { 76401, 10, -4 }, { 78671, 10, -4 }, { 70201, 10, -4 }, { 58441, 10, -4 }, { 64641, 10, -4 }, { 70841, 10, -4 }, { 6135, 10, -3 }, { 50611, 10, -4 }, { 6135, 10, -3 }, { 33291, 10, -4 }, { 6135, 10, -3 }, { 4732, 10, -3 }, { 1, 10, 0 } }, y { { 262, 10, -2 }, { 3965, 10, -3 }, { 712, 10, -2 }, { 562, 10, -2 }, { 362, 10, -2 }, { 812, 10, -2 }, { 512, 10, -2 }, { 512, 10, -2 }, { 412, 10, -2 }, { 412, 10, -2 }, { 712, 10, -2 }, { 662, 10, -2 }, { 662, 10, -2 }, { 262, 10, -2 }, { 712, 10, -2 }, { 562, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 57026, 10, -4 }, { 50123, 10, -4 }, { 50123, 10, -4 }, { 57026, 10, -4 }, { 42277, 10, -4 }, { 35374, 10, -4 }, { 35374, 10, -4 }, { 42277, 10, -4 }, { 743, 10, -2 }, { 724, 10, -2 }, { 65831, 10, -4 }, { 743, 10, -2 }, { 76569, 10, -4 }, { 562, 10, -2 }, { 5, 10, 0 }, { 562, 10, -2 }, { 843, 10, -2 }, { 843, 10, -2 }, { 243, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 3965, 10, -3 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 14, 14, 17, 18, 19, 20 }, aid2 { 6, 17, 18, 19, 20, 21, 21 } } } } } }, 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 { 329, 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 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 3 }, { 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 '00000371E07320000600000000000000000000000000000000003C40 00000000000000010000001E02100000000D2AC1902432C0834000008800255250008200002107 00088881886688086032C19391D42008609600C8C8071000000800000000000000100000000000 000020000000000000'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 "(2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl -butan-1-one;hydrochloride" }, { 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 "(2S)-2-amino-1-[4-(2-chlorophenyl)-1-piperazinyl]-3-methyl -1-butanone;hydrochloride" }, { 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 "(2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]-3 -methylbutan-1-one;hydrochloride" }, { 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 "(2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl butan-1-one;hydrochloride" }, { 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 "(2S)-2-azanyl-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methy l-butan-1-one;hydrochloride" }, { 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 "(2S)-2-amino-1-[4-(2-chlorophenyl)piperazino]-3-methyl-but an-1-one;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H22ClN3O.ClH/c1-11(2)14(17)15(20)19-9-7-18(8-1 0-19)13-6-4-3-5-12(13)16;/h3-6,11,14H,7-10,17H2,1-2H3;1H/t14-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AIGLAEAXRHZVJT-UQKRIMTDSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "331.1218178" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H23Cl2N3O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "332.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)C(C(=O)N1CCN(CC1)C2=CC=CC=C2Cl)N.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)[C@@H](C(=O)N1CCN(CC1)C2=CC=CC=C2Cl)N.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 { 496, 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 "331.1218178" } }, count { heavy-atom 21, 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 2, tautomers -1 } } }