PC-Compounds ::= { { id { id cid 69950920 }, 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 }, element { cl, cl, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 23 }, aid2 { 18, 45, 13, 22, 9, 10, 13, 11, 12, 15, 14, 38, 39, 22, 43, 44, 11, 24, 25, 12, 26, 27, 28, 29, 30, 31, 14, 16, 32, 18, 19, 17, 33, 34, 22, 35, 36, 20, 21, 37, 23, 40, 23, 41, 42 }, order { single, 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, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 7, top 16, bottom 13, below 32, 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 }, conformers { { x { { 62087, 10, -4 }, { 0, 10, 0 }, { 36106, 10, -4 }, { 79407, 10, -4 }, { 44766, 10, -4 }, { 44766, 10, -4 }, { 53426, 10, -4 }, { 88067, 10, -4 }, { 53426, 10, -4 }, { 36106, 10, -4 }, { 53426, 10, -4 }, { 36106, 10, -4 }, { 44766, 10, -4 }, { 53426, 10, -4 }, { 44766, 10, -4 }, { 62087, 10, -4 }, { 70747, 10, -4 }, { 53426, 10, -4 }, { 36106, 10, -4 }, { 53426, 10, -4 }, { 36106, 10, -4 }, { 79407, 10, -4 }, { 44766, 10, -4 }, { 59532, 10, -4 }, { 55547, 10, -4 }, { 33985, 10, -4 }, { 3, 10, 0 }, { 55547, 10, -4 }, { 59532, 10, -4 }, { 3, 10, 0 }, { 33985, 10, -4 }, { 58796, 10, -4 }, { 58101, 10, -4 }, { 66072, 10, -4 }, { 74732, 10, -4 }, { 66762, 10, -4 }, { 30737, 10, -4 }, { 58796, 10, -4 }, { 48057, 10, -4 }, { 58796, 10, -4 }, { 30737, 10, -4 }, { 44766, 10, -4 }, { 93437, 10, -4 }, { 88067, 10, -4 }, { 1, 10, 0 } }, y { { 262, 10, -2 }, { 3965, 10, -3 }, { 712, 10, -2 }, { 562, 10, -2 }, { 562, 10, -2 }, { 362, 10, -2 }, { 812, 10, -2 }, { 712, 10, -2 }, { 512, 10, -2 }, { 512, 10, -2 }, { 412, 10, -2 }, { 412, 10, -2 }, { 662, 10, -2 }, { 712, 10, -2 }, { 262, 10, -2 }, { 662, 10, -2 }, { 712, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 662, 10, -2 }, { 62, 10, -2 }, { 50123, 10, -4 }, { 57026, 10, -4 }, { 57026, 10, -4 }, { 50123, 10, -4 }, { 35374, 10, -4 }, { 42277, 10, -4 }, { 42277, 10, -4 }, { 35374, 10, -4 }, { 743, 10, -2 }, { 6145, 10, -3 }, { 6145, 10, -3 }, { 7595, 10, -3 }, { 7595, 10, -3 }, { 243, 10, -2 }, { 843, 10, -2 }, { 843, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 681, 10, -2 }, { 774, 10, -2 }, { 3965, 10, -3 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 15, 15, 18, 19, 20, 21 }, aid2 { 7, 18, 19, 20, 21, 23, 23 } } } } } }, 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 { 399, 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 4 }, { 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 3 }, { 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 5 }, { 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 '00000371E073B0000600000000000000000000000000000000003C40 00000000000000010000001E0210000000082AC1902430C0834000008800255250008200002107 00088881886688086032C19391D42008609600C8C8071C03000000000000000000100000000000 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 "(4S)-4-amino-5-[4-(2-chlorophenyl)piperazin-1-yl]-5-oxo-pe ntanamide;hydrochloride" }, { 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 "(4S)-4-amino-5-[4-(2-chlorophenyl)-1-piperazinyl]-5-oxopen tanamide;hydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4S)-4-amino-5-[4-(2-chlorophenyl)piperazin-1-yl]-5 -oxopentanamide;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4S)-4-amino-5-[4-(2-chlorophenyl)piperazin-1-yl]-5-oxopen tanamide;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4S)-4-azanyl-5-[4-(2-chlorophenyl)piperazin-1-yl]-5-oxida nylidene-pentanamide;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4S)-4-amino-5-[4-(2-chlorophenyl)piperazino]-5-keto-valer amide;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H21ClN4O2.ClH/c16-11-3-1-2-4-13(11)19-7-9-20(1 0-8-19)15(22)12(17)5-6-14(18)21;/h1-4,12H,5-10,17H2,(H2,18,21);1H/t12-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SUHUOHMLOMAIKA-YDALLXLXSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "360.1119813" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H22Cl2N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "361.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CN(CCN1C2=CC=CC=C2Cl)C(=O)C(CCC(=O)N)N.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CN(CCN1C2=CC=CC=C2Cl)C(=O)[C@H](CCC(=O)N)N.Cl" }, { 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 { 927, 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 "360.1119813" } }, count { heavy-atom 23, 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 } } }