PC-Compound ::= { id { id cid 9562055 }, 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 { s, s, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38 }, aid2 { 11, 19, 12, 20, 5, 13, 47, 6, 14, 48, 19, 20, 9, 19, 10, 20, 27, 28, 12, 39, 40, 41, 42, 15, 16, 17, 18, 21, 43, 22, 44, 23, 45, 24, 46, 25, 49, 25, 50, 26, 51, 26, 52, 53, 54, 29, 30, 31, 32, 33, 55, 34, 56, 35, 57, 36, 58, 37, 59, 37, 60, 38, 61, 38, 62, 63, 64 }, order { single, single, single, single, single, single, single, single, single, single, double, double, double, single, double, 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, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 3, right 19, rtop 1, rbottom 7, parity any, type planar }, planar { left 6, ltop -1, lbottom 4, right 20, rtop 2, rbottom 8, 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 { { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 123923, 10, -4 }, { 2, 10, 0 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 66592, 10, -4 }, { 94651, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 75252, 10, -4 }, { 49272, 10, -4 }, { 66592, 10, -4 }, { 94651, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 115263, 10, -4 }, { 101233, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 129292, 10, -4 }, { 115263, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 129292, 10, -4 }, { 14631, 10, -4 } }, y { { -125, 10, -2 }, { 125, 10, -2 }, { -325, 10, -2 }, { 325, 10, -2 }, { -275, 10, -2 }, { 275, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -425, 10, -2 }, { 425, 10, -2 }, { -475, 10, -2 }, { -475, 10, -2 }, { 475, 10, -2 }, { 475, 10, -2 }, { -175, 10, -2 }, { 175, 10, -2 }, { -575, 10, -2 }, { -575, 10, -2 }, { 575, 10, -2 }, { 575, 10, -2 }, { -625, 10, -2 }, { 625, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { -3577, 10, -4 }, { 3326, 10, -4 }, { 3577, 10, -4 }, { -3326, 10, -4 }, { -444, 10, -2 }, { -444, 10, -2 }, { 444, 10, -2 }, { 444, 10, -2 }, { -294, 10, -2 }, { 294, 10, -2 }, { -606, 10, -2 }, { -606, 10, -2 }, { 606, 10, -2 }, { 606, 10, -2 }, { -687, 10, -2 }, { 687, 10, -2 }, { -87, 10, -2 }, { 156, 10, -2 }, { 237, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { 237, 10, -2 }, { 156, 10, -2 }, { -87, 10, -2 }, { 156, 10, -2 }, { -6, 10, -2 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 13, 13, 14, 14, 15, 16, 17, 18, 21, 22, 23, 24, 27, 27, 28, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, aid2 { 19, 15, 16, 17, 18, 21, 22, 23, 24, 25, 25, 26, 26, 29, 30, 31, 32, 33, 34, 35, 36, 37, 37, 38, 38 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 699, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 13 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E07BC0006000000000000000000000000000000000003060C1 800000000000015400001C04180000000808855000B1C080620008A20024426000920400600210 18880000648808202280919180200060900008C807100000000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3-anilino-2-[2-[(E)-N '-anilino-N-phenylimino-carbamimidoyl]sulfanylethyl]-1-phenylimino-isothiourea" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N'-anilino-N-phenyliminocarbamimidothioic acid 2-[[(E)-phenyldiazenyl-(phenylhydrazinylidene)methyl]thio]ethyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[(E)-N'-anilino-N-phenyliminocarbamimidoyl]sulfanylethyl N '-anilino-N-phenyliminocarbamimidothioate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[(E)-N '-phenylazanyl-N-phenylimino-carbamimidoyl]sulfanylethyl N '-phenylazanyl-N-phenylimino-carbamimidothioate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3-anilino-2-[2-[[(E)-N '-anilino-N-phenylimino-amidino]thio]ethyl]-1-phenylimino-isothiourea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C28H26N8S2/c1-5-13-23(14-6-1)29-33-27(34-30-24-15-7 -2-8-16-24)37-21-22-38-28(35-31-25-17-9-3-10-18-25)36-32-26-19-11-4-12-20-26/h 1-20,29,31H,21-22H2/b33-27+,34-30?,35-28?,36-32?" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "WMUYTEXKCIDHOC-FWJOQYEASA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 98, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 538172185, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C28H26N8S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 53868964, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1=CC=C(C=C1)NN=C(N=NC2=CC=CC=C2)SCCSC(=NNC3=CC=CC=C3)N=NC4= CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1=CC=C(C=C1)NN=C(N=NC2=CC=CC=C2)SCCS/C(=N/NC3=CC=CC=C3)/N=N C4=CC=CC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 149, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 538172185, 10, -6 } } }, count { heavy-atom 38, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 1, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } }