PC-Compounds ::= { { id { id cid 8446030 }, 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 }, element { cl, o, o, 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, h, h, h, h, h, h, h }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 19, 19, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 21, 17, 20, 8, 9, 10, 26, 11, 12, 19, 14, 15, 17, 20, 47, 48, 11, 27, 28, 12, 29, 30, 17, 31, 32, 33, 34, 35, 36, 14, 16, 20, 37, 38, 39, 18, 40, 41, 18, 42, 43, 44, 45, 21, 22, 23, 24, 46, 25, 49, 25, 50, 51 }, order { single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 14, top 20, bottom 16, below 37, 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, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 7852, 10, -3 }, { 712, 10, -2 }, { 262, 10, -2 }, { 612, 10, -2 }, { 612, 10, -2 }, { 562, 10, -2 }, { 262, 10, -2 }, { 6986, 10, -3 }, { 5254, 10, -3 }, { 562, 10, -2 }, { 6986, 10, -3 }, { 5254, 10, -3 }, { 412, 10, -2 }, { 462, 10, -2 }, { 612, 10, -2 }, { 462, 10, -2 }, { 612, 10, -2 }, { 562, 10, -2 }, { 612, 10, -2 }, { 312, 10, -2 }, { 6986, 10, -3 }, { 5254, 10, -3 }, { 6986, 10, -3 }, { 5254, 10, -3 }, { 612, 10, -2 }, { 643, 10, -2 }, { 71981, 10, -4 }, { 75966, 10, -4 }, { 46434, 10, -4 }, { 50419, 10, -4 }, { 5145, 10, -3 }, { 5145, 10, -3 }, { 75966, 10, -4 }, { 71981, 10, -4 }, { 50419, 10, -4 }, { 46434, 10, -4 }, { 381, 10, -2 }, { 47277, 10, -4 }, { 40374, 10, -4 }, { 6595, 10, -3 }, { 6595, 10, -3 }, { 40374, 10, -4 }, { 47277, 10, -4 }, { 55123, 10, -4 }, { 62026, 10, -4 }, { 4717, 10, -3 }, { 2, 10, 0 }, { 293, 10, -2 }, { 7523, 10, -3 }, { 4717, 10, -3 }, { 612, 10, -2 } }, y { { 29335, 10, -4 }, { -17985, 10, -4 }, { -26645, 10, -4 }, { -665, 10, -4 }, { 19335, 10, -4 }, { -26645, 10, -4 }, { -43966, 10, -4 }, { 4335, 10, -4 }, { 4335, 10, -4 }, { -9325, 10, -4 }, { 14335, 10, -4 }, { 14335, 10, -4 }, { -35306, 10, -4 }, { -26645, 10, -4 }, { -35306, 10, -4 }, { -43966, 10, -4 }, { -17985, 10, -4 }, { -43966, 10, -4 }, { 29335, 10, -4 }, { -35306, 10, -4 }, { 34335, 10, -4 }, { 34335, 10, -4 }, { 44335, 10, -4 }, { 44335, 10, -4 }, { 49335, 10, -4 }, { -6034, 10, -4 }, { -1491, 10, -4 }, { 5412, 10, -4 }, { 5412, 10, -4 }, { -1491, 10, -4 }, { -534, 10, -3 }, { -1331, 10, -3 }, { 13259, 10, -4 }, { 20161, 10, -4 }, { 20161, 10, -4 }, { 13259, 10, -4 }, { -40675, 10, -4 }, { -2054, 10, -3 }, { -24525, 10, -4 }, { -39291, 10, -4 }, { -3132, 10, -3 }, { -46086, 10, -4 }, { -50072, 10, -4 }, { -50072, 10, -4 }, { -46086, 10, -4 }, { 31235, 10, -4 }, { -43966, 10, -4 }, { -49335, 10, -4 }, { 47435, 10, -4 }, { 47435, 10, -4 }, { 55535, 10, -4 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 19, 19, 21, 22, 23, 24 }, aid2 { 20, 21, 22, 23, 24, 25, 25 } } } } } }, charge 1, 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 { 482, 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 2 }, { 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 4 }, { 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 '00000371E07BB0000400000000000000000000000000000000003C58 80000000000000010000001E02100000000D0AC1902430C083C000008800255250008200002107 0008888188668808603AC1D3B1D42008609600C8C8071801000C00000000000000100000000000 000020000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3S)-1-[2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]acetyl]p iperidine-3-carboxamide" }, { 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 "(3S)-1-[2-[4-(2-chlorophenyl)-1-piperazin-1-iumyl]-1-oxoet hyl]-3-piperidinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3S)-1-[2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]a cetyl]piperidine-3-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3S)-1-[2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]acetyl]p iperidine-3-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3S)-1-[2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]ethanoyl ]piperidine-3-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3S)-1-[2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]acetyl]n ipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H25ClN4O2/c19-15-5-1-2-6-16(15)22-10-8-21(9-11 -22)13-17(24)23-7-3-4-14(12-23)18(20)25/h1-2,5-6,14H,3-4,7-13H2,(H2,20,25)/p+1 /t14-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RQWIJDPUUBDWMZ-AWEZNQCLSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 14, 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 "365.1744288" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H26ClN4O2+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "365.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CC(CN(C1)C(=O)C[NH+]2CCN(CC2)C3=CC=CC=C3Cl)C(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1C[C@@H](CN(C1)C(=O)C[NH+]2CCN(CC2)C3=CC=CC=C3Cl)C(=O)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 { 711, 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 "365.1744288" } }, count { heavy-atom 25, 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 } } }