PC-Compounds ::= { { id { id cid 56094676 }, 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, 64 }, 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, 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, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 27, 14, 17, 25, 11, 13, 17, 14, 15, 16, 18, 19, 21, 25, 26, 60, 10, 11, 14, 32, 12, 33, 34, 35, 36, 13, 37, 38, 39, 40, 18, 41, 42, 19, 43, 44, 20, 45, 46, 47, 48, 22, 23, 24, 25, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 27, 28, 29, 30, 61, 31, 62, 31, 63, 64 }, 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, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 14, below 32, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 75622, 10, -4 }, { 85622, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 57932, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 86182, 10, -4 }, { 94651, 10, -4 }, { 92382, 10, -4 }, { 70252, 10, -4 }, { 72522, 10, -4 }, { 80991, 10, -4 }, { 90991, 10, -4 }, { 88722, 10, -4 }, { 80252, 10, -4 }, { 5135, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 5933, 10, -3 }, { -2067, 10, -3 }, { -5067, 10, -3 }, { 2433, 10, -3 }, { -3567, 10, -3 }, { -567, 10, -3 }, { 1433, 10, -3 }, { 3933, 10, -3 }, { -2067, 10, -3 }, { -1567, 10, -3 }, { -3067, 10, -3 }, { -2067, 10, -3 }, { -3067, 10, -3 }, { -1567, 10, -3 }, { -67, 10, -3 }, { -67, 10, -3 }, { -4567, 10, -3 }, { 933, 10, -3 }, { 933, 10, -3 }, { -5067, 10, -3 }, { 2433, 10, -3 }, { -5567, 10, -3 }, { -5933, 10, -3 }, { -4201, 10, -3 }, { 2933, 10, -3 }, { 4433, 10, -3 }, { 5433, 10, -3 }, { 3933, 10, -3 }, { 5933, 10, -3 }, { 4433, 10, -3 }, { 5433, 10, -3 }, { -2377, 10, -3 }, { -1092, 10, -3 }, { -1092, 10, -3 }, { -29593, 10, -4 }, { -36496, 10, -4 }, { -21747, 10, -4 }, { -14844, 10, -4 }, { -36496, 10, -4 }, { -29593, 10, -4 }, { 407, 10, -4 }, { -6496, 10, -4 }, { -6496, 10, -4 }, { 407, 10, -4 }, { 15156, 10, -4 }, { 8254, 10, -4 }, { 8254, 10, -4 }, { 15156, 10, -4 }, { 23253, 10, -4 }, { 30156, 10, -4 }, { -61039, 10, -4 }, { -5877, 10, -3 }, { -503, 10, -2 }, { -5623, 10, -3 }, { -647, 10, -2 }, { -6243, 10, -3 }, { -4511, 10, -3 }, { -3664, 10, -3 }, { -3891, 10, -3 }, { 4243, 10, -3 }, { 3313, 10, -3 }, { 6553, 10, -3 }, { 4123, 10, -3 }, { 5743, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 26, 26, 27, 28, 29, 30 }, aid2 { 14, 27, 28, 29, 30, 31, 31 } } } } } }, 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 { 658, 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 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 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 '00000371F07BB0000400000000000000000000000000000000003C58 80000000000000010000001E02100000000F0AC1902432C083C000008800255250008200002107 0008880188668808603AC1D3B1D42008609600C8C8071801000C00000000000000100000000000 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-(2-chlorophenyl)-2-[4-[1-(2,2-dimethylpropanoyl)piperidi ne-3-carbonyl]piperazin-1-yl]acetamide" }, { 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-(2-chlorophenyl)-2-[4-[[1-(2,2-dimethyl-1-oxopropyl)-3-p iperidinyl]-oxomethyl]-1-piperazinyl]acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-chlorophenyl)-2-[4-[1-(2,2-dimethylpropanoyl)p iperidine-3-carbonyl]piperazin-1-yl]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-chlorophenyl)-2-[4-[1-(2,2-dimethylpropanoyl)piperidi ne-3-carbonyl]piperazin-1-yl]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-chlorophenyl)-2-[4-[1-(2,2-dimethylpropanoyl)piperidi n-3-yl]carbonylpiperazin-1-yl]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-chlorophenyl)-2-[4-(1-pivaloylnipecotoyl)piperazino]a cetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C23H33ClN4O3/c1-23(2,3)22(31)28-10-6-7-17(15-28)2 1(30)27-13-11-26(12-14-27)16-20(29)25-19-9-5-4-8-18(19)24/h4-5,8-9,17H,6-7,10- 16H2,1-3H3,(H,25,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KMKNBKYYXYHMJY-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 { 24, 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 "448.2241186" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H33ClN4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "449.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)(C)C(=O)N1CCCC(C1)C(=O)N2CCN(CC2)CC(=O)NC3=CC=CC=C3Cl" }, { 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)N1CCCC(C1)C(=O)N2CCN(CC2)CC(=O)NC3=CC=CC=C3Cl" }, { 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 { 73, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "448.2241186" } }, count { heavy-atom 31, 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 } } }