PC-Compound ::= { id { id cid 4217405 }, 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 }, element { br, cl, s, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22 }, aid2 { 23, 24, 4, 5, 6, 13, 8, 9, 10, 11, 12, 10, 25, 26, 11, 27, 28, 29, 30, 31, 32, 14, 33, 34, 15, 16, 17, 18, 19, 35, 20, 36, 21, 37, 22, 38, 23, 39, 23, 40, 24, 41, 24, 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, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single } }, 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 }, conformers { { x { { 3, 10, 0 }, { 64641, 10, -4 }, { 3, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 55981, 10, -4 }, { 15234, 10, -4 }, { 19219, 10, -4 }, { 40781, 10, -4 }, { 44766, 10, -4 }, { 19219, 10, -4 }, { 15234, 10, -4 }, { 44766, 10, -4 }, { 40781, 10, -4 }, { 2788, 10, -3 }, { 23894, 10, -4 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 4732, 10, -3 }, { 33291, 10, -4 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 6135, 10, -3 }, { 4732, 10, -3 } }, y { { -5, 10, 0 }, { 5, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { 0, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { 15, 10, -1 }, { 15, 10, -1 }, { 3, 10, 0 }, { -2, 10, 0 }, { 35, 10, -1 }, { -25, 10, -1 }, { -25, 10, -1 }, { 3, 10, 0 }, { 45, 10, -1 }, { -35, 10, -1 }, { -35, 10, -1 }, { 35, 10, -1 }, { 5, 10, 0 }, { -4, 10, 0 }, { 45, 10, -1 }, { 6077, 10, -4 }, { -826, 10, -4 }, { -826, 10, -4 }, { 6077, 10, -4 }, { 20826, 10, -4 }, { 13923, 10, -4 }, { 13923, 10, -4 }, { 20826, 10, -4 }, { 35826, 10, -4 }, { 28923, 10, -4 }, { -219, 10, -2 }, { -219, 10, -2 }, { 238, 10, -2 }, { 481, 10, -2 }, { -381, 10, -2 }, { -381, 10, -2 }, { 319, 10, -2 }, { 562, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, aid2 { 15, 16, 17, 18, 19, 20, 21, 22, 23, 23, 24, 24 } } } } } }, 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 { 489, 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 4 }, { 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 0 }, { 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 4 }, { 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 '00000371E07B30004410000000000000000000000000000000003C6080 000000000000014000001C0640400001AC02C15824300183000002800220420070C20010200504 0888180806A8086022819311942008608000888A171080000E0401000000000000080200000000 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 "1-(4-bromophenyl)sulfonyl-4-[(4-chlorophenyl)methyl]piperazi ne" }, { 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 "1-(4-bromophenyl)sulfonyl-4-[(4-chlorophenyl)methyl]piperazi ne" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-(4-bromophenyl)sulfonyl-4-[(4-chlorophenyl)methyl]piperazi ne" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-(4-bromophenyl)sulfonyl-4-[(4-chlorophenyl)methyl]piperazi ne" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-brosyl-4-(4-chlorobenzyl)piperazine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C17H18BrClN2O2S/c18-15-3-7-17(8-4-15)24(22,23)21-11 -9-20(10-12-21)13-14-1-5-16(19)6-2-14/h1-8H,9-13H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "YENVOWCFRKCRQR-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 { 37, 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 { 427996089, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C17H18BrClN2O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 42975902, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1CN(CCN1CC2=CC=C(C=C2)Cl)S(=O)(=O)C3=CC=C(C=C3)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1CN(CCN1CC2=CC=C(C=C2)Cl)S(=O)(=O)C3=CC=C(C=C3)Br" }, { 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 { 49, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 427996089, 10, -6 } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }