PC-Compounds ::= { { id { id cid 70789828 }, 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 }, 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, 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, 15, 15, 16, 16, 17, 17, 18, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 26, 26, 26, 27, 27, 27, 29 }, aid2 { 3, 4, 6, 15, 28, 29, 25, 12, 13, 25, 28, 57, 24, 28, 10, 11, 14, 30, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 39, 40, 41, 16, 17, 19, 42, 20, 43, 22, 23, 25, 44, 21, 45, 21, 46, 24, 26, 47, 48, 27, 49, 50, 29, 51, 52, 53, 54, 55, 56, 58 }, order { double, double, 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, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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 }, 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 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 42688, 10, -4 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 38621, 10, -4 }, { 52634, 10, -4 }, { 3, 10, 0 }, { 3681, 10, -3 }, { 44499, 10, -4 }, { 58511, 10, -4 }, { 35, 10, -1 }, { 2191, 10, -3 }, { 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 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 36522, 10, -4 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 33481, 10, -4 }, { 34314, 10, -4 }, { 58206, 10, -4 }, { 50925, 10, -4 }, { 39483, 10, -4 }, { 48143, 10, -4 }, { 49515, 10, -4 }, { 53496, 10, -4 }, { 62156, 10, -4 }, { 63527, 10, -4 }, { 47044, 10, -4 }, { 16013, 10, -4 } }, y { { 28965, 10, -4 }, { -26424, 10, -4 }, { 28965, 10, -4 }, { 28965, 10, -4 }, { -44694, 10, -4 }, { 38965, 10, -4 }, { -34514, 10, -4 }, { -16913, 10, -4 }, { 58965, 10, -4 }, { 53965, 10, -4 }, { 53965, 10, -4 }, { 43965, 10, -4 }, { 43965, 10, -4 }, { 68965, 10, -4 }, { 18965, 10, -4 }, { 13965, 10, -4 }, { 13965, 10, -4 }, { -51739, 10, -4 }, { 3965, 10, -4 }, { 3965, 10, -4 }, { -1035, 10, -4 }, { -60875, 10, -4 }, { -50694, 10, -4 }, { -11035, 10, -4 }, { -43649, 10, -4 }, { -68965, 10, -4 }, { -58784, 10, -4 }, { -26424, 10, -4 }, { -16913, 10, -4 }, { 62065, 10, -4 }, { 52888, 10, -4 }, { 59791, 10, -4 }, { 59791, 10, -4 }, { 52888, 10, -4 }, { 38139, 10, -4 }, { 45042, 10, -4 }, { 45042, 10, -4 }, { 38139, 10, -4 }, { 68965, 10, -4 }, { 75165, 10, -4 }, { 68965, 10, -4 }, { 17065, 10, -4 }, { 17065, 10, -4 }, { -52387, 10, -4 }, { 865, 10, -4 }, { 865, 10, -4 }, { -57408, 10, -4 }, { -65335, 10, -4 }, { -47976, 10, -4 }, { -44734, 10, -4 }, { -72609, 10, -4 }, { -73981, 10, -4 }, { -65321, 10, -4 }, { -62428, 10, -4 }, { -638, 10, -2 }, { -5514, 10, -3 }, { -33866, 10, -4 }, { -14997, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 8, 8, 15, 15, 16, 17, 19, 20, 24 }, aid2 { 28, 29, 24, 28, 16, 17, 19, 20, 21, 21, 29 } } } } } }, 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 { 632, 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 7 }, { 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 '00000371E07B30006000000000000000000000000001600000003C40 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 "2-ethyl-N-[4-[4-[(4-methyl-1-piperidyl)sulfonyl]phenyl]thi azol-2-yl]butanamide" }, { 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 "2-ethyl-N-[4-[4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl]- 2-thiazolyl]butanamide" }, { 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 "2-ethyl-N-[4-[4-(4-methylpiperidin-1-yl)sulfonylphe nyl]-1,3-thiazol-2-yl]butanamide" }, { 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 "2-ethyl-N-[4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1, 3-thiazol-2-yl]butanamide" }, { 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 "2-ethyl-N-[4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1, 3-thiazol-2-yl]butanamide" }, { 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 "2-ethyl-N-[4-[4-(4-methylpiperidino)sulfonylphenyl]thiazol -2-yl]butyramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H29N3O3S2/c1-4-16(5-2)20(25)23-21-22-19(14-28- 21)17-6-8-18(9-7-17)29(26,27)24-12-10-15(3)11-13-24/h6-9,14-16H,4-5,10-13H2,1- 3H3,(H,22,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XEEDELHNGQYSQJ-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 { 43, 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 "435.16503414" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H29N3O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "435.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(CC)C(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N3CCC(CC3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(CC)C(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N3CCC(CC3)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 { 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 "435.16503414" } }, 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 } } }