PC-Compounds ::= { { id { id cid 17607748 }, 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 }, element { s, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 16, 17, 9, 10, 6, 7, 8, 11, 34, 35, 16, 18, 9, 23, 24, 10, 25, 26, 11, 12, 27, 28, 29, 30, 14, 15, 31, 14, 15, 16, 32, 33, 18, 19, 20, 21, 36, 22, 37, 22, 38, 39 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 46783, 10, -4 }, { 112619, 10, -4 }, { 92619, 10, -4 }, { 82619, 10, -4 }, { 46783, 10, -4 }, { 97619, 10, -4 }, { 97619, 10, -4 }, { 82619, 10, -4 }, { 107619, 10, -4 }, { 107619, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 91793, 10, -4 }, { 98695, 10, -4 }, { 98695, 10, -4 }, { 91793, 10, -4 }, { 106542, 10, -4 }, { 113445, 10, -4 }, { 113445, 10, -4 }, { 106542, 10, -4 }, { 80719, 10, -4 }, { 64519, 10, -4 }, { 64519, 10, -4 }, { 79519, 10, -4 }, { 88819, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 1702, 10, -4 }, { -6345, 10, -4 }, { -6345, 10, -4 }, { 10976, 10, -4 }, { -14392, 10, -4 }, { -15005, 10, -4 }, { 2315, 10, -4 }, { -6345, 10, -4 }, { -15005, 10, -4 }, { 2315, 10, -4 }, { 2315, 10, -4 }, { -15005, 10, -4 }, { -6345, 10, -4 }, { 2315, 10, -4 }, { -15005, 10, -4 }, { -6345, 10, -4 }, { -1345, 10, -4 }, { -11345, 10, -4 }, { 3655, 10, -4 }, { -16345, 10, -4 }, { -1345, 10, -4 }, { -11345, 10, -4 }, { -17126, 10, -4 }, { -21111, 10, -4 }, { 8421, 10, -4 }, { 4436, 10, -4 }, { -21111, 10, -4 }, { -17126, 10, -4 }, { 4436, 10, -4 }, { 8421, 10, -4 }, { -20375, 10, -4 }, { 7685, 10, -4 }, { -20375, 10, -4 }, { 16345, 10, -4 }, { 10976, 10, -4 }, { 9855, 10, -4 }, { -22545, 10, -4 }, { 1755, 10, -4 }, { -14445, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 8, 8, 11, 12, 13, 13, 17, 17, 18, 19, 20, 21 }, aid2 { 16, 17, 16, 18, 11, 12, 14, 15, 14, 15, 18, 19, 20, 21, 22, 22 } } } } } }, 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 { 377, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 2 }, { 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 '00000371E07B20004000000000000000000000000001600000003C60 8000000000005801F400001E04100000000C08E1DE0630C1B3481408A4032462440083F0A0610A 3848983C3874980A60A2E09191972008609000F8C8071080000E08000040000001201000008000 000240000000000000'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 "5-(1,3-benzothiazol-2-yl)-2-morpholino-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 "5-(1,3-benzothiazol-2-yl)-2-(4-morpholinyl)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 "5-(1,3-benzothiazol-2-yl)-2-morpholin-4-ylaniline" }, { 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 "5-(1,3-benzothiazol-2-yl)-2-morpholin-4-ylaniline" }, { 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 "5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-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 "[5-(1,3-benzothiazol-2-yl)-2-morpholino-phenyl]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/C17H17N3OS/c18-13-11-12(5-6-15(13)20-7-9-21-10-8- 20)17-19-14-3-1-2-4-16(14)22-17/h1-6,11H,7-10,18H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NQIHJTWSIMUVQS-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 33, 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 "311.10923335" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H17N3OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "311.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1COCCN1C2=C(C=C(C=C2)C3=NC4=CC=CC=C4S3)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1COCCN1C2=C(C=C(C=C2)C3=NC4=CC=CC=C4S3)N" }, { 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 { 796, 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 "311.10923335" } }, count { heavy-atom 22, 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 } } }