PC-Compounds ::= { { id { id cid 70680659 }, 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 }, 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, 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, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 23, 24, 25, 26, 27 }, aid2 { 3, 4, 6, 19, 22, 27, 17, 15, 16, 17, 22, 45, 22, 26, 10, 11, 17, 28, 11, 29, 30, 31, 32, 13, 14, 18, 33, 15, 34, 35, 16, 36, 37, 38, 39, 40, 41, 42, 43, 44, 20, 21, 24, 46, 25, 47, 24, 25, 26, 48, 49, 27, 50 }, 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, double, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 3, 10, 0 }, { 25, 10, -1 }, { 4, 10, 0 }, { 2, 10, 0 }, { 26865, 10, -4 }, { 3, 10, 0 }, { 40878, 10, -4 }, { 3809, 10, -3 }, { 42688, 10, -4 }, { 43734, 10, -4 }, { 51824, 10, -4 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3681, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 35, 10, -1 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 2191, 10, -3 }, { 369, 10, -2 }, { 37774, 10, -4 }, { 46452, 10, -4 }, { 56284, 10, -4 }, { 55291, 10, -4 }, { 35369, 10, -4 }, { 44766, 10, -4 }, { 40781, 10, -4 }, { 19219, 10, -4 }, { 15234, 10, -4 }, { 40781, 10, -4 }, { 44766, 10, -4 }, { 15234, 10, -4 }, { 19219, 10, -4 }, { 362, 10, -2 }, { 3, 10, 0 }, { 238, 10, -2 }, { 47044, 10, -4 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 16013, 10, -4 } }, y { { 25325, 10, -4 }, { -30064, 10, -4 }, { 25325, 10, -4 }, { 25325, 10, -4 }, { -48335, 10, -4 }, { 35325, 10, -4 }, { -38154, 10, -4 }, { -20553, 10, -4 }, { -5538, 10, -3 }, { -65325, 10, -4 }, { -59447, 10, -4 }, { 55325, 10, -4 }, { 50325, 10, -4 }, { 50325, 10, -4 }, { 40325, 10, -4 }, { 40325, 10, -4 }, { -47289, 10, -4 }, { 65325, 10, -4 }, { 15325, 10, -4 }, { 10325, 10, -4 }, { 10325, 10, -4 }, { -30064, 10, -4 }, { -4675, 10, -4 }, { 325, 10, -4 }, { 325, 10, -4 }, { -14675, 10, -4 }, { -20553, 10, -4 }, { -57601, 10, -4 }, { -67034, 10, -4 }, { -70897, 10, -4 }, { -63754, 10, -4 }, { -54307, 10, -4 }, { 58425, 10, -4 }, { 49248, 10, -4 }, { 56151, 10, -4 }, { 56151, 10, -4 }, { 49248, 10, -4 }, { 34499, 10, -4 }, { 41401, 10, -4 }, { 41401, 10, -4 }, { 34499, 10, -4 }, { 65325, 10, -4 }, { 71525, 10, -4 }, { 65325, 10, -4 }, { -37506, 10, -4 }, { 13425, 10, -4 }, { 13425, 10, -4 }, { -2775, 10, -4 }, { -2775, 10, -4 }, { -18637, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 8, 8, 19, 19, 20, 21, 23, 23, 26 }, aid2 { 22, 27, 22, 26, 20, 21, 24, 25, 24, 25, 27 } } } } } }, 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 { 631, 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 5 }, { 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 '00000371E07B30006000000000000000000018000001600000003C40 0000000000000001C000001E04104000000D08C5DE04B39192C8100AAC0325727470C2F0B9610A 3909883D3824988820B2A099118420086891028888271080800E10000000000000002000000000 000000000000000000'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 "N-[4-[4-[(4-methyl-1-piperidyl)sulfonyl]phenyl]thiazol-2-y l]cyclopropanecarboxamide" }, { 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 "N-[4-[4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl]-2-thiazo lyl]cyclopropanecarboxamide" }, { 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 "N-[4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3 -thiazol-2-yl]cyclopropanecarboxamide" }, { 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 "N-[4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazo l-2-yl]cyclopropanecarboxamide" }, { 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 "N-[4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazo l-2-yl]cyclopropanecarboxamide" }, { 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 "N-[4-[4-(4-methylpiperidino)sulfonylphenyl]thiazol-2-yl]cy clopropanecarboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H23N3O3S2/c1-13-8-10-22(11-9-13)27(24,25)16-6- 4-14(5-7-16)17-12-26-19(20-17)21-18(23)15-2-3-15/h4-7,12-13,15H,2-3,8-11H2,1H3 ,(H,20,21,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LFUBATTVJLWLEX-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "405.11808395" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H23N3O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "405.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C3=CSC(=N3)NC(=O)C4CC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C3=CSC(=N3)NC(=O)C4CC4" }, { 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 { 116, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "405.11808395" } }, count { heavy-atom 27, 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 } } }