PC-Compound ::= { id { id cid 9613112 }, 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, s, s, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 31, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 33, 4, 5, 6, 17, 29, 30, 13, 14, 28, 30, 9, 30, 59, 31, 11, 12, 15, 38, 14, 41, 42, 13, 39, 40, 43, 44, 45, 46, 16, 47, 48, 18, 19, 20, 21, 22, 49, 23, 50, 24, 51, 25, 52, 26, 53, 26, 54, 27, 55, 27, 56, 57, 28, 29, 58, 32, 60, 33, 34, 35, 36, 61, 37, 62, 37, 63, 64 }, order { single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, 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, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { planar { left 9, ltop -1, lbottom 8, right 31, rtop 32, rbottom 60, parity same, type planar } }, 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 { { 38779, 10, -4 }, { 45981, 10, -4 }, { 40981, 10, -4 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 45981, 10, -4 }, { 54071, 10, -4 }, { 56859, 10, -4 }, { 52791, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 37891, 10, -4 }, { 50981, 10, -4 }, { 58669, 10, -4 }, { 54602, 10, -4 }, { 44656, 10, -4 }, { 6048, 10, -3 }, { 40589, 10, -4 }, { 56412, 10, -4 }, { 46467, 10, -4 }, { 5135, 10, -3 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 14631, 10, -4 }, { 31994, 10, -4 }, { 63025, 10, -4 }, { 64835, 10, -4 }, { 66646, 10, -4 }, { 34423, 10, -4 }, { 60056, 10, -4 }, { 43945, 10, -4 } }, y { { -5874, 10, -3 }, { 24055, 10, -4 }, { -31333, 10, -4 }, { 24055, 10, -4 }, { 24055, 10, -4 }, { 34055, 10, -4 }, { -21823, 10, -4 }, { -39423, 10, -4 }, { -48559, 10, -4 }, { 54055, 10, -4 }, { 49055, 10, -4 }, { 49055, 10, -4 }, { 39055, 10, -4 }, { 39055, 10, -4 }, { 64055, 10, -4 }, { 69055, 10, -4 }, { 14055, 10, -4 }, { 79055, 10, -4 }, { 64055, 10, -4 }, { 9055, 10, -4 }, { 9055, 10, -4 }, { 84055, 10, -4 }, { 69055, 10, -4 }, { -945, 10, -4 }, { -945, 10, -4 }, { 79055, 10, -4 }, { -5945, 10, -4 }, { -15945, 10, -4 }, { -21823, 10, -4 }, { -31333, 10, -4 }, { -56649, 10, -4 }, { -65784, 10, -4 }, { -6683, 10, -3 }, { -73874, 10, -4 }, { -75965, 10, -4 }, { -8301, 10, -3 }, { -84055, 10, -4 }, { 57155, 10, -4 }, { 47979, 10, -4 }, { 54881, 10, -4 }, { 54881, 10, -4 }, { 47979, 10, -4 }, { 33229, 10, -4 }, { 40132, 10, -4 }, { 40132, 10, -4 }, { 33229, 10, -4 }, { 62979, 10, -4 }, { 69881, 10, -4 }, { 82155, 10, -4 }, { 57855, 10, -4 }, { 12155, 10, -4 }, { 12155, 10, -4 }, { 90255, 10, -4 }, { 65955, 10, -4 }, { -4045, 10, -4 }, { -4045, 10, -4 }, { 82155, 10, -4 }, { -19907, 10, -4 }, { -38775, 10, -4 }, { -56001, 10, -4 }, { -73226, 10, -4 }, { -76613, 10, -4 }, { -88026, 10, -4 }, { -89719, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 7, 7, 16, 16, 17, 17, 18, 19, 20, 21, 22, 23, 24, 25, 28, 32, 32, 33, 34, 35, 36 }, aid2 { 29, 30, 28, 30, 18, 19, 20, 21, 22, 23, 24, 25, 26, 26, 27, 27, 29, 33, 34, 35, 36, 37, 37 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 832, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07BB0006400000000000000000000000001600000003C60C1 00000000000001D400001C06184000000D0AC55E24B191926A100AA40334636470D2F0B9610F39 0C883C3826988820A2A193118420086088028888271080C00E1000000000010000200000000002 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "4-[4-[(4-benzyl-1-piperidyl)sulfonyl]phenyl]-N-[(E)-(2-chlor ophenyl)methyleneamino]thiazol-2-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[(E)-(2-chlorophenyl)methylideneamino]-4-[4-[[4-(phenylmet hyl)-1-piperidinyl]sulfonyl]phenyl]-2-thiazolamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-N-[(E)-(2-chlor ophenyl)methylideneamino]-1,3-thiazol-2-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[(E)-(2-chlorophenyl)methylideneamino]-4-[4-[4-(phenylmeth yl)piperidin-1-yl]sulfonylphenyl]-1,3-thiazol-2-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "[4-[4-(4-benzylpiperidino)sulfonylphenyl]thiazol-2-yl]-[(E)- (2-chlorobenzylidene)amino]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C28H27ClN4O2S2/c29-26-9-5-4-8-24(26)19-30-32-28-31- 27(20-36-28)23-10-12-25(13-11-23)37(34,35)33-16-14-22(15-17-33)18-21-6-2-1-3-7 -21/h1-13,19-20,22H,14-18H2,(H,31,32)/b30-19+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "AQZKOWBFAPOLNM-NDZAJKAJSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 7, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 550126396, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C28H27ClN4O2S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 55112258, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1CN(CCC1CC2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)C4=CSC(=N4)NN=CC 5=CC=CC=C5Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1CN(CCC1CC2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)C4=CSC(=N4)N/N=C /C5=CC=CC=C5Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 111, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 550126396, 10, -6 } } }, count { heavy-atom 37, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }