PC-Compounds ::= { { id { id cid 70680668 }, 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, 3, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 23, 23, 23, 24, 25, 26, 27 }, aid2 { 4, 5, 6, 19, 22, 27, 18, 14, 15, 18, 22, 45, 22, 26, 10, 11, 18, 28, 12, 29, 30, 13, 31, 32, 13, 33, 34, 35, 36, 16, 37, 38, 17, 39, 40, 17, 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 }, { 26865, 10, -4 }, { 4, 10, 0 }, { 2, 10, 0 }, { 3, 10, 0 }, { 40878, 10, -4 }, { 3809, 10, -3 }, { 42688, 10, -4 }, { 39598, 10, -4 }, { 52688, 10, -4 }, { 47688, 10, -4 }, { 55778, 10, -4 }, { 3809, 10, -3 }, { 2191, 10, -3 }, { 35, 10, -1 }, { 25, 10, -1 }, { 3681, 10, -3 }, { 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 }, { 36565, 10, -4 }, { 33934, 10, -4 }, { 36498, 10, -4 }, { 58753, 10, -4 }, { 5204, 10, -3 }, { 4354, 10, -3 }, { 51837, 10, -4 }, { 58878, 10, -4 }, { 61443, 10, -4 }, { 4119, 10, -3 }, { 43754, 10, -4 }, { 16246, 10, -4 }, { 1881, 10, -3 }, { 41064, 10, -4 }, { 34352, 10, -4 }, { 25648, 10, -4 }, { 18936, 10, -4 }, { 47044, 10, -4 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 16013, 10, -4 } }, y { { 35352, 10, -4 }, { -20036, 10, -4 }, { -38307, 10, -4 }, { 35352, 10, -4 }, { 35352, 10, -4 }, { 45352, 10, -4 }, { -28126, 10, -4 }, { -10526, 10, -4 }, { -45352, 10, -4 }, { -54863, 10, -4 }, { -45352, 10, -4 }, { -6074, 10, -3 }, { -54863, 10, -4 }, { 5123, 10, -3 }, { 5123, 10, -3 }, { 6074, 10, -3 }, { 6074, 10, -3 }, { -37262, 10, -4 }, { 25352, 10, -4 }, { 20352, 10, -4 }, { 20352, 10, -4 }, { -20036, 10, -4 }, { 5352, 10, -4 }, { 10352, 10, -4 }, { 10352, 10, -4 }, { -4648, 10, -4 }, { -10526, 10, -4 }, { -46322, 10, -4 }, { -52341, 10, -4 }, { -60232, 10, -4 }, { -44063, 10, -4 }, { -39186, 10, -4 }, { -65348, 10, -4 }, { -65348, 10, -4 }, { -60232, 10, -4 }, { -52341, 10, -4 }, { 45861, 10, -4 }, { 53752, 10, -4 }, { 53752, 10, -4 }, { 45861, 10, -4 }, { 6203, 10, -3 }, { 66907, 10, -4 }, { 66907, 10, -4 }, { 6203, 10, -3 }, { -27478, 10, -4 }, { 23452, 10, -4 }, { 23452, 10, -4 }, { 7252, 10, -4 }, { 7252, 10, -4 }, { -861, 10, -3 } }, 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 { 617, 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 '00000371E07B30006000000000000000000000000001E2C400003000 0000000000000001C000001E04104000000D08C5DE04B19192C8100AAC0325727470C2F0B9610A 3909883D3824988820B2A099118420086891028888271888800E10000000000000002000000000 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-pyrrolidin-1-ylsulfonylphenyl)thiazol-2-yl]cyclope ntanecarboxamide" }, { 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-(1-pyrrolidinylsulfonyl)phenyl]-2-thiazolyl]cyclop entanecarboxamide" }, { 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-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol- 2-yl]cyclopentanecarboxamide" }, { 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-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]cy clopentanecarboxamide" }, { 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-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]cy clopentanecarboxamide" }, { 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-pyrrolidinosulfonylphenyl)thiazol-2-yl]cyclopentan ecarboxamide" }, { 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/c23-18(15-5-1-2-6-15)21-19-20-17(13- 26-19)14-7-9-16(10-8-14)27(24,25)22-11-3-4-12-22/h7-10,13,15H,1-6,11-12H2,(H,2 0,21,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VHGCKCZIIOLJGD-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 { 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 "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 "C1CCC(C1)C(=O)NC2=NC(=CS2)C3=CC=C(C=C3)S(=O)(=O)N4CCCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(C1)C(=O)NC2=NC(=CS2)C3=CC=C(C=C3)S(=O)(=O)N4CCCC4" }, { 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 } } }