PC-Compounds ::= { { id { id cid 59170015 }, 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 }, element { s, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 11, 12, 10, 18, 19, 22, 24, 26, 7, 9, 34, 11, 13, 10, 30, 31, 11, 14, 15, 16, 17, 32, 33, 13, 20, 23, 16, 35, 17, 36, 37, 38, 19, 39, 40, 41, 42, 21, 43, 25, 28, 24, 44, 45, 25, 46, 47, 48, 49, 27, 50, 51, 29, 52, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 55443, 10, -4 }, { 121279, 10, -4 }, { 146279, 10, -4 }, { 166279, 10, -4 }, { 101279, 10, -4 }, { 55443, 10, -4 }, { 106279, 10, -4 }, { 71279, 10, -4 }, { 91279, 10, -4 }, { 116279, 10, -4 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 76279, 10, -4 }, { 76279, 10, -4 }, { 86279, 10, -4 }, { 86279, 10, -4 }, { 131279, 10, -4 }, { 136279, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 151279, 10, -4 }, { 3732, 10, -3 }, { 161279, 10, -4 }, { 2866, 10, -3 }, { 176279, 10, -4 }, { 181279, 10, -4 }, { 2, 10, 0 }, { 191279, 10, -4 }, { 100453, 10, -4 }, { 107356, 10, -4 }, { 122105, 10, -4 }, { 115202, 10, -4 }, { 104379, 10, -4 }, { 73179, 10, -4 }, { 73179, 10, -4 }, { 89379, 10, -4 }, { 89379, 10, -4 }, { 137105, 10, -4 }, { 130202, 10, -4 }, { 130453, 10, -4 }, { 137356, 10, -4 }, { 3732, 10, -3 }, { 145453, 10, -4 }, { 152356, 10, -4 }, { 3732, 10, -3 }, { 167105, 10, -4 }, { 160202, 10, -4 }, { 23291, 10, -4 }, { 182105, 10, -4 }, { 175202, 10, -4 }, { 175453, 10, -4 }, { 182356, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 191279, 10, -4 }, { 197479, 10, -4 }, { 191279, 10, -4 } }, y { { 29028, 10, -4 }, { 366, 10, -3 }, { -5, 10, -1 }, { -2232, 10, -3 }, { 20981, 10, -4 }, { 12933, 10, -4 }, { 1232, 10, -3 }, { 20981, 10, -4 }, { 20981, 10, -4 }, { 1232, 10, -3 }, { 20981, 10, -4 }, { 25981, 10, -4 }, { 15981, 10, -4 }, { 1232, 10, -3 }, { 29641, 10, -4 }, { 1232, 10, -3 }, { 29641, 10, -4 }, { 366, 10, -3 }, { -5, 10, -1 }, { 30981, 10, -4 }, { 25981, 10, -4 }, { -1366, 10, -3 }, { 10981, 10, -4 }, { -1366, 10, -3 }, { 15981, 10, -4 }, { -2232, 10, -3 }, { -30981, 10, -4 }, { 30981, 10, -4 }, { -30981, 10, -4 }, { 102, 10, -2 }, { 6215, 10, -4 }, { 14441, 10, -4 }, { 18426, 10, -4 }, { 2635, 10, -3 }, { 6951, 10, -4 }, { 3501, 10, -3 }, { 6951, 10, -4 }, { 3501, 10, -3 }, { 5781, 10, -4 }, { 9766, 10, -4 }, { -7121, 10, -4 }, { -11106, 10, -4 }, { 37181, 10, -4 }, { -15781, 10, -4 }, { -19766, 10, -4 }, { 4781, 10, -4 }, { -1154, 10, -3 }, { -7554, 10, -4 }, { 12881, 10, -4 }, { -202, 10, -2 }, { -16215, 10, -4 }, { -33101, 10, -4 }, { -37087, 10, -4 }, { 3635, 10, -3 }, { 34081, 10, -4 }, { 25611, 10, -4 }, { -37181, 10, -4 }, { -30981, 10, -4 }, { -24781, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 8, 8, 9, 9, 12, 12, 13, 14, 15, 20, 21, 23 }, aid2 { 11, 12, 11, 13, 14, 15, 16, 17, 13, 20, 23, 16, 17, 21, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 434, 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 "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 13 }, { 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 "2021.10.14" }, value binary '00000371E07B30004000000000000000000000000001600000003060 0000000000005801F400001E04100000000C08E1DE0632C1B2C81408A4032462440083F0A0610A 384898BC3864980B20A2E09191872008609000FAC8071080000E08000080000001001000010000 000200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(6-methyl-1,3-benzothiazol-2-yl)-N-[2-[2-(2-propoxyethox y)ethoxy]ethyl]aniline" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(6-methyl-1,3-benzothiazol-2-yl)-N-[2-[2-(2-propoxyethox y)ethoxy]ethyl]aniline" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(6-methyl-1,3-benzothiazol-2-yl)-N-[2-[2-(2-propo xyethoxy)ethoxy]ethyl]aniline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(6-methyl-1,3-benzothiazol-2-yl)-N-[2-[2-(2-propoxyethox y)ethoxy]ethyl]aniline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(6-methyl-1,3-benzothiazol-2-yl)-N-[2-[2-(2-propoxyethox y)ethoxy]ethyl]aniline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-[2-[2-(2-propox yethoxy)ethoxy]ethyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H30N2O3S/c1-3-11-26-13-15-28-16-14-27-12-10-24 -20-7-5-19(6-8-20)23-25-21-9-4-18(2)17-22(21)29-23/h4-9,17,24H,3,10-16H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YTVFMKCULNUWFR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 48, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "414.19771400" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H30N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "414.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCOCCOCCOCCNC1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCOCCOCCOCCNC1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 808, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "414.19771400" } }, count { heavy-atom 29, 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 } } }