PC-Compounds ::= { { id { id cid 3223531 }, 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 }, element { s, s, o, o, o, 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, 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, 1, 1, 2, 2, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 3, 4, 6, 21, 19, 28, 22, 12, 13, 16, 18, 22, 19, 29, 10, 11, 19, 34, 12, 35, 36, 13, 37, 38, 39, 40, 41, 42, 15, 16, 20, 43, 17, 44, 45, 46, 47, 18, 48, 49, 50, 51, 52, 53, 54, 24, 25, 23, 26, 27, 26, 55, 27, 56, 57, 58, 29, 30, 31, 32, 59, 33, 60, 33, 61, 62 }, order { double, double, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 15, top 16, bottom 20, below 43, parity any, type tetrahedral } }, 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 }, conformers { { x { { 92619, 10, -4 }, { 46783, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 137619, 10, -4 }, { 82619, 10, -4 }, { 137619, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 137619, 10, -4 }, { 147619, 10, -4 }, { 132619, 10, -4 }, { 152619, 10, -4 }, { 147619, 10, -4 }, { 52619, 10, -4 }, { 132619, 10, -4 }, { 102619, 10, -4 }, { 132619, 10, -4 }, { 122619, 10, -4 }, { 107619, 10, -4 }, { 107619, 10, -4 }, { 117619, 10, -4 }, { 117619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 59519, 10, -4 }, { 68695, 10, -4 }, { 61793, 10, -4 }, { 61793, 10, -4 }, { 68695, 10, -4 }, { 83445, 10, -4 }, { 76542, 10, -4 }, { 76542, 10, -4 }, { 83445, 10, -4 }, { 131419, 10, -4 }, { 146542, 10, -4 }, { 153445, 10, -4 }, { 127869, 10, -4 }, { 127869, 10, -4 }, { 157368, 10, -4 }, { 157368, 10, -4 }, { 153445, 10, -4 }, { 146542, 10, -4 }, { 127249, 10, -4 }, { 129519, 10, -4 }, { 137988, 10, -4 }, { 104519, 10, -4 }, { 104519, 10, -4 }, { 120719, 10, -4 }, { 120719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 1232, 10, -3 }, { 20368, 10, -4 }, { 2321, 10, -4 }, { 2232, 10, -3 }, { 20981, 10, -4 }, { 1232, 10, -3 }, { 366, 10, -3 }, { 4273, 10, -4 }, { 1232, 10, -3 }, { 20981, 10, -4 }, { 366, 10, -3 }, { 20981, 10, -4 }, { 366, 10, -3 }, { -1366, 10, -3 }, { -1366, 10, -3 }, { -5, 10, -1 }, { -5, 10, -1 }, { 366, 10, -3 }, { 1232, 10, -3 }, { -2232, 10, -3 }, { 1232, 10, -3 }, { 1232, 10, -3 }, { 1232, 10, -3 }, { 366, 10, -3 }, { 20981, 10, -4 }, { 366, 10, -3 }, { 20981, 10, -4 }, { 1732, 10, -3 }, { 7321, 10, -4 }, { 2232, 10, -3 }, { 2321, 10, -4 }, { 1732, 10, -3 }, { 7321, 10, -4 }, { 1769, 10, -3 }, { 27087, 10, -4 }, { 23101, 10, -4 }, { 154, 10, -3 }, { -2446, 10, -4 }, { 23101, 10, -4 }, { 27087, 10, -4 }, { -2446, 10, -4 }, { 154, 10, -3 }, { -1366, 10, -3 }, { -19766, 10, -4 }, { -15781, 10, -4 }, { -1015, 10, -4 }, { -8985, 10, -4 }, { -8985, 10, -4 }, { -1015, 10, -4 }, { 5781, 10, -4 }, { 9766, 10, -4 }, { -1922, 10, -3 }, { -2769, 10, -3 }, { -2542, 10, -3 }, { -1709, 10, -4 }, { 2635, 10, -3 }, { -1709, 10, -4 }, { 2635, 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 { 2, 2, 8, 8, 14, 21, 21, 23, 23, 24, 25, 28, 28, 29, 30, 31, 32 }, aid2 { 19, 28, 19, 29, 20, 24, 25, 26, 27, 26, 27, 29, 30, 31, 32, 33, 33 } } } } } }, 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 { 785, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 4 }, { 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 '00000371E07B30006000000000000000000000000001600000003C78 8100000000005801F400001E04004000000D08C1DE0432C1B308100AAC0325725470C3F0B0650A 3848983D3864D80820B2E09591842108608600E8C9871888008E10000000000001002000000000 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-[[4-(1,3-benzothiazol-2-yl)-1-piperidyl]sulfonyl]phenyl ]-(3-methyl-1-piperidyl)methanone" }, { 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 "[4-[[4-(1,3-benzothiazol-2-yl)-1-piperidinyl]sulfonyl]phen yl]-(3-methyl-1-piperidinyl)methanone" }, { 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-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl ]-(3-methylpiperidin-1-yl)methanone" }, { 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-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl ]-(3-methylpiperidin-1-yl)methanone" }, { 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-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl ]-(3-methylpiperidin-1-yl)methanone" }, { 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 "[4-[4-(1,3-benzothiazol-2-yl)piperidino]sulfonylphenyl]-(3 -methylpiperidino)methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H29N3O3S2/c1-18-5-4-14-27(17-18)25(29)20-8-10- 21(11-9-20)33(30,31)28-15-12-19(13-16-28)24-26-22-6-2-3-7-23(22)32-24/h2-3,6-1 1,18-19H,4-5,12-17H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JHIIJDCJZKWCAL-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 { 45, 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 "483.16503414" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H29N3O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "483.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCCN(C1)C(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCC(CC3)C4=NC5=CC= CC=C5S4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCCN(C1)C(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCC(CC3)C4=NC5=CC= CC=C5S4" }, { 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 { 107, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "483.16503414" } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }