PC-Compounds ::= { { id { id cid 70188070 }, 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 }, element { s, s, o, o, 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, 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, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23, 23, 25, 25, 26, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 10, 14, 24, 25, 20, 27, 27, 24, 26, 7, 8, 32, 33, 9, 34, 35, 10, 36, 37, 11, 38, 39, 40, 41, 12, 13, 15, 42, 16, 43, 18, 19, 17, 44, 17, 45, 46, 21, 47, 22, 48, 21, 22, 51, 52, 24, 27, 49, 50, 26, 28, 29, 30, 53, 31, 54, 31, 55, 56 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 97619, 10, -4 }, { 46783, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 46783, 10, -4 }, { 122619, 10, -4 }, { 127619, 10, -4 }, { 112619, 10, -4 }, { 137619, 10, -4 }, { 107619, 10, -4 }, { 142619, 10, -4 }, { 137619, 10, -4 }, { 152619, 10, -4 }, { 92619, 10, -4 }, { 142619, 10, -4 }, { 157619, 10, -4 }, { 152619, 10, -4 }, { 82619, 10, -4 }, { 97619, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 92619, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 67619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 128445, 10, -4 }, { 121542, 10, -4 }, { 121793, 10, -4 }, { 128695, 10, -4 }, { 106793, 10, -4 }, { 113695, 10, -4 }, { 143445, 10, -4 }, { 136542, 10, -4 }, { 113445, 10, -4 }, { 106542, 10, -4 }, { 131419, 10, -4 }, { 155719, 10, -4 }, { 139519, 10, -4 }, { 163819, 10, -4 }, { 155719, 10, -4 }, { 79519, 10, -4 }, { 103819, 10, -4 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 71419, 10, -4 }, { 95719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -5, 10, -1 }, { 46349, 10, -4 }, { 29641, 10, -4 }, { 20981, 10, -4 }, { 30254, 10, -4 }, { -1366, 10, -3 }, { -2232, 10, -3 }, { -1366, 10, -3 }, { -2232, 10, -3 }, { -5, 10, -1 }, { -30981, 10, -4 }, { -39641, 10, -4 }, { -30981, 10, -4 }, { 366, 10, -3 }, { -48301, 10, -4 }, { -39641, 10, -4 }, { -48301, 10, -4 }, { 366, 10, -3 }, { 1232, 10, -3 }, { 20981, 10, -4 }, { 1232, 10, -3 }, { 20981, 10, -4 }, { 38301, 10, -4 }, { 38301, 10, -4 }, { 43301, 10, -4 }, { 33301, 10, -4 }, { 29641, 10, -4 }, { 48301, 10, -4 }, { 28301, 10, -4 }, { 43301, 10, -4 }, { 33301, 10, -4 }, { -1154, 10, -3 }, { -7554, 10, -4 }, { -24441, 10, -4 }, { -28426, 10, -4 }, { -15781, 10, -4 }, { -19766, 10, -4 }, { -202, 10, -2 }, { -16215, 10, -4 }, { -2879, 10, -4 }, { 1106, 10, -4 }, { -39641, 10, -4 }, { -25611, 10, -4 }, { -53671, 10, -4 }, { -39641, 10, -4 }, { -53671, 10, -4 }, { -1709, 10, -4 }, { 1232, 10, -3 }, { 40422, 10, -4 }, { 44407, 10, -4 }, { 1232, 10, -3 }, { 2635, 10, -3 }, { 54501, 10, -4 }, { 22101, 10, -4 }, { 46401, 10, -4 }, { 30201, 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 }, aid1 { 2, 2, 5, 5, 11, 11, 12, 13, 14, 14, 15, 16, 18, 19, 20, 20, 25, 25, 26, 28, 29, 30 }, aid2 { 24, 25, 24, 26, 12, 13, 15, 16, 18, 19, 17, 17, 21, 22, 21, 22, 26, 28, 29, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 532, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 11 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07A30006000000000000000000000000001600000003060 C000000000005801F400001E04000000000C0C85DE00B0CFB2081408AC0324F24C0083F8A0612A 3848983D366C980C26AAE4B19B863A28E6C011E8E80790C0C00E00800000000001000100000000 000200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[4-(5-phenylpentylsulfanyl)phenyl] 2-(1,3-benzothiazol-2-yl)acetate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(1,3-benzothiazol-2-yl)acetic acid [4-(5-phenylpentylthio)phenyl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[4-(5-phenylpentylsulfanyl)phenyl] 2-(1,3-benzothiazol-2-yl)acetate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[4-(5-phenylpentylsulfanyl)phenyl] 2-(1,3-benzothiazol-2-yl)acetate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[4-(5-phenylpentylsulfanyl)phenyl] 2-(1,3-benzothiazol-2-yl)ethanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(1,3-benzothiazol-2-yl)acetic acid [4-(5-phenylpentylthio)phenyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H25NO2S2/c28-26(19-25-27-23-12-6-7-13-24(23)31 -25)29-21-14-16-22(17-15-21)30-18-8-2-5-11-20-9-3-1-4-10-20/h1,3-4,6-7,9-10,12 -17H,2,5,8,11,18-19H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QMUMUIVUXKPVEK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 75, 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 "447.13267139" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H25NO2S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "447.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)CCCCCSC2=CC=C(C=C2)OC(=O)CC3=NC4=CC=CC=C4S3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)CCCCCSC2=CC=C(C=C2)OC(=O)CC3=NC4=CC=CC=C4S3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 927, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "447.13267139" } }, count { heavy-atom 31, 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 } } }