PC-Compounds ::= { { id { id cid 52669092 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, element { cl, o, o, o, n, n, n, n, c, c, c, c, 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, 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, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 26, 14, 19, 21, 9, 10, 14, 11, 12, 16, 13, 19, 43, 21, 25, 59, 11, 31, 32, 12, 33, 34, 35, 36, 37, 38, 14, 15, 39, 17, 18, 40, 21, 41, 42, 44, 45, 46, 47, 48, 49, 20, 22, 50, 51, 23, 24, 52, 53, 54, 55, 56, 57, 58, 26, 27, 28, 29, 60, 30, 61, 30, 62, 63 }, order { single, double, 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, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 7, top 15, bottom 14, below 39, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 80622, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 5135, 10, -3 }, { 2556, 10, -3 }, { 23291, 10, -4 }, { 3176, 10, -3 }, { 4352, 10, -3 }, { 3732, 10, -3 }, { 3112, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 57932, 10, -4 }, { 66592, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 } }, y { { 3, 10, 0 }, { -2, 10, 0 }, { -3, 10, 0 }, { 25, 10, -1 }, { -5, 10, -1 }, { 15, 10, -1 }, { -3, 10, 0 }, { 4, 10, 0 }, { -0, 10, 0 }, { -0, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { -2, 10, 0 }, { -15, 10, -1 }, { -15, 10, -1 }, { 25, 10, -1 }, { -2, 10, 0 }, { -5, 10, -1 }, { -35, 10, -1 }, { -45, 10, -1 }, { 3, 10, 0 }, { -5, 10, 0 }, { -6, 10, 0 }, { -45, 10, -1 }, { 45, 10, -1 }, { 4, 10, 0 }, { 55, 10, -1 }, { 45, 10, -1 }, { 6, 10, 0 }, { 55, 10, -1 }, { -5826, 10, -4 }, { 1077, 10, -4 }, { 1077, 10, -4 }, { -5826, 10, -4 }, { 8923, 10, -4 }, { 15826, 10, -4 }, { 15826, 10, -4 }, { 8923, 10, -4 }, { -231, 10, -2 }, { -212, 10, -2 }, { 30826, 10, -4 }, { 23923, 10, -4 }, { -331, 10, -2 }, { -14631, 10, -4 }, { -231, 10, -2 }, { -25369, 10, -4 }, { -5, 10, -1 }, { 12, 10, -2 }, { -5, 10, -1 }, { -50826, 10, -4 }, { -43923, 10, -4 }, { -438, 10, -2 }, { -6, 10, 0 }, { -662, 10, -2 }, { -6, 10, 0 }, { -39631, 10, -4 }, { -419, 10, -2 }, { -50369, 10, -4 }, { 431, 10, -2 }, { 581, 10, -2 }, { 419, 10, -2 }, { 662, 10, -2 }, { 581, 10, -2 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 25, 25, 26, 27, 28, 29 }, aid2 { 7, 26, 27, 28, 29, 30, 30 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 591, 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 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 8 }, { 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 '00000371F07BB0000400000000000000000000000000000000003C40 00000000000000010000001E02100000000D2AC1902432C083C000008800255250008200002107 00088881886688086032C193B1D42008609600C8C8071000000800000000000000100000000000 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 "N-[(1S)-1-[4-[2-(2-chloroanilino)-2-oxo-ethyl]piperazine-1 -carbonyl]-2-methyl-propyl]-3-methyl-butanamide" }, { 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 "N-[(2S)-1-[4-[2-(2-chloroanilino)-2-oxoethyl]-1-piperaziny l]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(2S)-1-[4-[2-(2-chloroanilino)-2-oxoethyl ]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(2S)-1-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-y l]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(2S)-1-[4-[2-[(2-chlorophenyl)amino]-2-oxidanylidene-et hyl]piperazin-1-yl]-3-methyl-1-oxidanylidene-butan-2-yl]-3-methyl-butanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(1S)-1-[4-[2-(2-chloroanilino)-2-keto-ethyl]piperazine- 1-carbonyl]-2-methyl-propyl]-3-methyl-butyramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H33ClN4O3/c1-15(2)13-19(28)25-21(16(3)4)22(30) 27-11-9-26(10-12-27)14-20(29)24-18-8-6-5-7-17(18)23/h5-8,15-16,21H,9-14H2,1-4H 3,(H,24,29)(H,25,28)/t21-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KRJQPYWCQMNFNB-NRFANRHFSA-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 "436.2241186" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H33ClN4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "437.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)CC(=O)NC(C(C)C)C(=O)N1CCN(CC1)CC(=O)NC2=CC=CC=C2Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)CC(=O)N[C@@H](C(C)C)C(=O)N1CCN(CC1)CC(=O)NC2=CC=CC=C2 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 { 818, 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 "436.2241186" } }, count { heavy-atom 30, 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 } } }