PC-Compound ::= { id { id cid 4143824 }, 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 }, element { cl, cl, cl, o, o, o, n, n, n, n, 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, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21 }, aid2 { 22, 22, 22, 15, 18, 20, 23, 23, 9, 11, 12, 13, 14, 21, 19, 37, 19, 23, 46, 13, 24, 25, 14, 26, 27, 28, 29, 30, 31, 16, 20, 32, 17, 33, 34, 18, 35, 36, 38, 39, 22, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 4, top 16, bottom 20, below 32, parity any, type tetrahedral }, tetrahedral { center 19, above 9, top 10, bottom 22, below 40, 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 }, conformers { { x { { 79128, 10, -4 }, { 69128, 10, -4 }, { 89128, 10, -4 }, { 26691, 10, -4 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 87788, 10, -4 }, { 87788, 10, -4 }, { 87788, 10, -4 }, { 70468, 10, -4 }, { 79128, 10, -4 }, { 96448, 10, -4 }, { 79128, 10, -4 }, { 96448, 10, -4 }, { 35827, 10, -4 }, { 34782, 10, -4 }, { 25, 10, -1 }, { 2, 10, 0 }, { 79128, 10, -4 }, { 44487, 10, -4 }, { 87788, 10, -4 }, { 79128, 10, -4 }, { 61808, 10, -4 }, { 73022, 10, -4 }, { 77008, 10, -4 }, { 98569, 10, -4 }, { 102554, 10, -4 }, { 77008, 10, -4 }, { 73022, 10, -4 }, { 102554, 10, -4 }, { 98569, 10, -4 }, { 35502, 10, -4 }, { 40982, 10, -4 }, { 3543, 10, -3 }, { 26916, 10, -4 }, { 19336, 10, -4 }, { 93158, 10, -4 }, { 14984, 10, -4 }, { 15851, 10, -4 }, { 79128, 10, -4 }, { 40502, 10, -4 }, { 48472, 10, -4 }, { 93988, 10, -4 }, { 87788, 10, -4 }, { 81588, 10, -4 }, { 70468, 10, -4 } }, y { { -325, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { -11567, 10, -4 }, { -75, 10, -2 }, { -225, 10, -2 }, { 25, 10, -2 }, { 225, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { -75, 10, -2 }, { 2445, 10, -4 }, { 4524, 10, -4 }, { -4136, 10, -4 }, { -125, 10, -2 }, { -125, 10, -2 }, { 325, 10, -2 }, { -225, 10, -2 }, { -125, 10, -2 }, { 8577, 10, -4 }, { 1674, 10, -4 }, { 1674, 10, -4 }, { 8577, 10, -4 }, { 23326, 10, -4 }, { 16423, 10, -4 }, { 16423, 10, -4 }, { 23326, 10, -4 }, { -13692, 10, -4 }, { 2445, 10, -4 }, { 8611, 10, -4 }, { 10421, 10, -4 }, { 7046, 10, -4 }, { -106, 10, -2 }, { -492, 10, -4 }, { -8743, 10, -4 }, { -63, 10, -2 }, { -1725, 10, -3 }, { -1725, 10, -3 }, { 325, 10, -2 }, { 387, 10, -2 }, { 325, 10, -2 }, { -13, 10, -2 } }, style { annotation { wavy, wavy }, aid1 { 15, 19 }, aid2 { 20, 22 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 389, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E073B0000600000000000000000000000001200000002C0000 000000000000000000001E02180000000816E18086030803E20400080000001800000000000000 1420800800018140020000005A0000140700820000802008000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "tetrahydrofuran-2-ylmethyl N-[2,2,2-trichloro-1-[(4-methylpiperazin-1-yl)amino]ethyl]carbamate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[2,2,2-trichloro-1-[(4-methyl-1-piperazinyl)amino]ethyl]ca rbamic acid 2-oxolanylmethyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "oxolan-2-ylmethyl N-[2,2,2-trichloro-1-[(4-methylpiperazin-1-yl)amino]ethyl]carbamate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "oxolan-2-ylmethyl N-[2,2,2-tris(chloranyl)-1-[(4-methylpiperazin-1-yl)amino]ethyl]carbamate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[2,2,2-trichloro-1-[(4-methylpiperazino)amino]ethyl]carbam ic acid tetrahydrofurfuryl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C13H23Cl3N4O3/c1-19-4-6-20(7-5-19)18-11(13(14,15)16 )17-12(21)23-9-10-3-2-8-22-10/h10-11,18H,2-9H2,1H3,(H,17,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "OKLRCCWHHQGQOR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 25, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 388083574, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C13H23Cl3N4O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 38970572, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CN1CCN(CC1)NC(C(Cl)(Cl)Cl)NC(=O)OCC2CCCO2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CN1CCN(CC1)NC(C(Cl)(Cl)Cl)NC(=O)OCC2CCCO2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 661, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 388083574, 10, -6 } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }