PC-Compounds ::= { { id { id cid 70160927 }, 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 }, element { s, o, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 21, 22, 10, 13, 5, 6, 10, 21, 23, 7, 28, 29, 8, 30, 31, 9, 32, 33, 9, 34, 35, 36, 37, 11, 38, 12, 39, 40, 41, 42, 43, 14, 15, 16, 44, 17, 45, 18, 46, 18, 47, 19, 20, 48, 21, 49, 23, 24, 25, 26, 50, 27, 51, 27, 52, 53 }, 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, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 2, top 3, bottom 11, below 38, parity any, type tetrahedral }, planar { left 19, ltop 18, lbottom 48, right 20, rtop 49, rbottom 21, parity opposite, 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 }, conformers { { x { { 46783, 10, -4 }, { 107619, 10, -4 }, { 122619, 10, -4 }, { 46783, 10, -4 }, { 127619, 10, -4 }, { 127619, 10, -4 }, { 137619, 10, -4 }, { 137619, 10, -4 }, { 142619, 10, -4 }, { 112619, 10, -4 }, { 107619, 10, -4 }, { 112619, 10, -4 }, { 97619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 121793, 10, -4 }, { 128695, 10, -4 }, { 128695, 10, -4 }, { 121793, 10, -4 }, { 136542, 10, -4 }, { 143445, 10, -4 }, { 143445, 10, -4 }, { 136542, 10, -4 }, { 147368, 10, -4 }, { 147368, 10, -4 }, { 106419, 10, -4 }, { 102869, 10, -4 }, { 102869, 10, -4 }, { 107249, 10, -4 }, { 115719, 10, -4 }, { 117988, 10, -4 }, { 95719, 10, -4 }, { 95719, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 64519, 10, -4 }, { 65719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 20368, 10, -4 }, { 366, 10, -3 }, { -5, 10, -1 }, { 4273, 10, -4 }, { -1366, 10, -3 }, { 366, 10, -3 }, { -1366, 10, -3 }, { 366, 10, -3 }, { -5, 10, -1 }, { -5, 10, -1 }, { -1366, 10, -3 }, { -2232, 10, -3 }, { 366, 10, -3 }, { 1232, 10, -3 }, { -5, 10, -1 }, { 1232, 10, -3 }, { -5, 10, -1 }, { 366, 10, -3 }, { 366, 10, -3 }, { 1232, 10, -3 }, { 1232, 10, -3 }, { 1732, 10, -3 }, { 7321, 10, -4 }, { 2232, 10, -3 }, { 2321, 10, -4 }, { 1732, 10, -3 }, { 7321, 10, -4 }, { -15781, 10, -4 }, { -19766, 10, -4 }, { 9766, 10, -4 }, { 5781, 10, -4 }, { -19766, 10, -4 }, { -15781, 10, -4 }, { 5781, 10, -4 }, { 9766, 10, -4 }, { -8985, 10, -4 }, { -1015, 10, -4 }, { -5, 10, -1 }, { -9675, 10, -4 }, { -17646, 10, -4 }, { -2542, 10, -3 }, { -2769, 10, -3 }, { -1922, 10, -3 }, { 1769, 10, -3 }, { -10369, 10, -4 }, { 1769, 10, -3 }, { -10369, 10, -4 }, { -1709, 10, -4 }, { 1769, 10, -3 }, { 28521, 10, -4 }, { -3879, 10, -4 }, { 2042, 10, -3 }, { 4221, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 10, 13, 13, 14, 15, 16, 17, 22, 22, 23, 24, 25, 26 }, aid2 { 21, 22, 21, 23, 11, 14, 15, 16, 17, 18, 18, 23, 24, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 471, 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 4 }, { 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 6 }, { 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 '00000371E07B20004000000000000000000000000001600000003C60 8000000000005801F400001E04000000000C0CE1DE0632C7B3081408A4032462440083F8A0612A 3848983C3E6C980C26A2E4B19B8E3828E4C011E8E80790C0000E20000000000001004000000000 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 "2-[(E)-2-[4-[1-(1-piperidyl)propoxy]phenyl]vinyl]-1,3-benz othiazole" }, { 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-[(E)-2-[4-[1-(1-piperidinyl)propoxy]phenyl]ethenyl]-1,3- benzothiazole" }, { 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 "2-[(E)-2-[4-(1-piperidin-1-ylpropoxy)phenyl]ethenyl ]-1,3-benzothiazole" }, { 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 "2-[(E)-2-[4-(1-piperidin-1-ylpropoxy)phenyl]ethenyl]-1,3-b enzothiazole" }, { 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 "2-[(E)-2-[4-(1-piperidin-1-ylpropoxy)phenyl]ethenyl]-1,3-b enzothiazole" }, { 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-[(E)-2-[4-(1-piperidinopropoxy)phenyl]vinyl]-1,3-benzoth iazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H26N2OS/c1-2-23(25-16-6-3-7-17-25)26-19-13-10- 18(11-14-19)12-15-22-24-20-8-4-5-9-21(20)27-22/h4-5,8-15,23H,2-3,6-7,16-17H2,1 H3/b15-12+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XJJRGGVPECFGJR-NTCAYCPXSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 66, 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 "378.17658463" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H26N2OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "378.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(N1CCCCC1)OC2=CC=C(C=C2)C=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 "CCC(N1CCCCC1)OC2=CC=C(C=C2)/C=C/C3=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 { 536, 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 "378.17658463" } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }