PC-Compounds ::= { { id { id cid 55684804 }, 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, 63 }, element { s, s, o, 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, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 3, 4, 7, 16, 18, 25, 15, 29, 32, 13, 14, 15, 18, 46, 18, 24, 11, 12, 15, 35, 13, 36, 37, 14, 38, 39, 40, 41, 42, 43, 17, 44, 45, 19, 20, 21, 47, 22, 48, 23, 49, 23, 50, 51, 25, 26, 52, 27, 28, 30, 53, 31, 54, 30, 31, 55, 56, 33, 57, 58, 34, 59, 60, 61, 62, 63 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, double, 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, single, double, single, single, single, double, single, double, single, single, single, single, single, 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, 59, 60, 61, 62, 63 }, conformers { { x { { 45981, 10, -4 }, { 62731, 10, -4 }, { 35981, 10, -4 }, { 55981, 10, -4 }, { 3732, 10, -3 }, { 2613, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 46551, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 49641, 10, -4 }, { 59641, 10, -4 }, { 43763, 10, -4 }, { 33818, 10, -4 }, { 4783, 10, -3 }, { 32008, 10, -4 }, { 2794, 10, -3 }, { 41953, 10, -4 }, { 30197, 10, -4 }, { 24319, 10, -4 }, { 28386, 10, -4 }, { 5135, 10, -3 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 6001, 10, -3 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 63285, 10, -4 }, { 31296, 10, -4 }, { 53997, 10, -4 }, { 21774, 10, -4 }, { 44474, 10, -4 }, { 35337, 10, -4 }, { 34504, 10, -4 }, { 19179, 10, -4 }, { 20012, 10, -4 }, { 3405, 10, -3 }, { 30908, 10, -4 }, { 22722, 10, -4 } }, y { { -49555, 10, -4 }, { 11323, 10, -4 }, { -49555, 10, -4 }, { -49555, 10, -4 }, { -4555, 10, -4 }, { 53194, 10, -4 }, { -39555, 10, -4 }, { -4555, 10, -4 }, { 11323, 10, -4 }, { -19555, 10, -4 }, { -24555, 10, -4 }, { -24555, 10, -4 }, { -34555, 10, -4 }, { -34555, 10, -4 }, { -9555, 10, -4 }, { -59555, 10, -4 }, { -64555, 10, -4 }, { 5445, 10, -4 }, { -59555, 10, -4 }, { -74555, 10, -4 }, { -64555, 10, -4 }, { -79555, 10, -4 }, { -74555, 10, -4 }, { 20833, 10, -4 }, { 20833, 10, -4 }, { 28924, 10, -4 }, { 27878, 10, -4 }, { 38059, 10, -4 }, { 45104, 10, -4 }, { 35968, 10, -4 }, { 46149, 10, -4 }, { 6233, 10, -3 }, { 7042, 10, -3 }, { 79555, 10, -4 }, { -16455, 10, -4 }, { -18729, 10, -4 }, { -25632, 10, -4 }, { -25632, 10, -4 }, { -18729, 10, -4 }, { -33478, 10, -4 }, { -40381, 10, -4 }, { -40381, 10, -4 }, { -33478, 10, -4 }, { -65381, 10, -4 }, { -58478, 10, -4 }, { -7655, 10, -4 }, { -53355, 10, -4 }, { -77655, 10, -4 }, { -61455, 10, -4 }, { -85755, 10, -4 }, { -77655, 10, -4 }, { 25849, 10, -4 }, { 22214, 10, -4 }, { 38707, 10, -4 }, { 3532, 10, -3 }, { 51813, 10, -4 }, { 58863, 10, -4 }, { 66789, 10, -4 }, { 73887, 10, -4 }, { 6596, 10, -3 }, { 77033, 10, -4 }, { 85219, 10, -4 }, { 82077, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 9, 9, 17, 17, 19, 20, 21, 22, 24, 26, 26, 27, 28, 29, 29 }, aid2 { 18, 25, 18, 24, 19, 20, 21, 22, 23, 23, 25, 27, 28, 30, 31, 30, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 738, 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 7 }, { 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 1 }, { 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 9 }, { 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 '00000371E07B38006000000000000000000000000001600000003C60 8000000000000001D000001E04104000000D0CE5DE06B39792C8140AAC0325727470C2F8A9612A 390988353E2C988C26B2A4B91B863828ECD11388A82794D0830E20000000000000004000000000 000000000000000000'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 "1-benzylsulfonyl-N-[4-(4-propoxyphenyl)thiazol-2-yl]piperi dine-4-carboxamide" }, { 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 "1-(phenylmethyl)sulfonyl-N-[4-(4-propoxyphenyl)-2-thiazoly l]-4-piperidinecarboxamide" }, { 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 "1-benzylsulfonyl-N-[4-(4-propoxyphenyl)-1,3-thiazol -2-yl]piperidine-4-carboxamide" }, { 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 "1-benzylsulfonyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]p iperidine-4-carboxamide" }, { 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 "1-(phenylmethyl)sulfonyl-N-[4-(4-propoxyphenyl)-1,3-thiazo l-2-yl]piperidine-4-carboxamide" }, { 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 "1-benzylsulfonyl-N-[4-(4-propoxyphenyl)thiazol-2-yl]isonip ecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H29N3O4S2/c1-2-16-32-22-10-8-20(9-11-22)23-17- 33-25(26-23)27-24(29)21-12-14-28(15-13-21)34(30,31)18-19-6-4-3-5-7-19/h3-11,17 ,21H,2,12-16,18H2,1H3,(H,26,27,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ODXXZVYIUUQAEJ-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 { 42, 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 "499.15994876" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H29N3O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "499.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCOC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3CCN(CC3)S(=O)(=O)CC4=C C=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCOC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3CCN(CC3)S(=O)(=O)CC4=C C=CC=C4" }, { 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 { 125, 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 "499.15994876" } }, count { heavy-atom 34, 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 } } }