PC-Compounds ::= { { id { id cid 57335263 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, element { cl, s, o, o, o, o, o, o, n, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 5, 5, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 33, 33, 34, 34, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41 }, aid2 { 35, 6, 7, 10, 27, 14, 20, 19, 22, 64, 32, 15, 17, 19, 16, 24, 25, 32, 63, 32, 36, 69, 14, 15, 18, 42, 16, 43, 44, 45, 46, 47, 22, 23, 48, 49, 50, 51, 21, 21, 25, 26, 52, 53, 54, 55, 56, 57, 58, 59, 28, 29, 60, 30, 31, 29, 61, 62, 33, 65, 34, 66, 35, 67, 35, 68, 37, 38, 39, 70, 40, 71, 41, 72, 41, 73, 74 }, order { single, double, double, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 13, above 14, top 15, bottom 18, below 42, parity any, type tetrahedral }, tetrahedral { center 14, above 3, top 13, bottom 16, below 43, parity any, type tetrahedral }, tetrahedral { center 17, above 9, top 22, bottom 23, below 48, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { 124035, 10, -4 }, { 84035, 10, -4 }, { 55208, 10, -4 }, { 22904, 10, -4 }, { 25176, 10, -4 }, { 84035, 10, -4 }, { 84035, 10, -4 }, { 50327, 10, -4 }, { 3673, 10, -3 }, { 74035, 10, -4 }, { 5677, 10, -3 }, { 67472, 10, -4 }, { 55208, 10, -4 }, { 59035, 10, -4 }, { 45969, 10, -4 }, { 69035, 10, -4 }, { 29659, 10, -4 }, { 62279, 10, -4 }, { 32904, 10, -4 }, { 45969, 10, -4 }, { 3673, 10, -3 }, { 32247, 10, -4 }, { 2, 10, 0 }, { 69035, 10, -4 }, { 47488, 10, -4 }, { 2837, 10, -3 }, { 94035, 10, -4 }, { 39273, 10, -4 }, { 2965, 10, -3 }, { 99035, 10, -4 }, { 99035, 10, -4 }, { 5819, 10, -3 }, { 109035, 10, -4 }, { 109035, 10, -4 }, { 114035, 10, -4 }, { 68892, 10, -4 }, { 78175, 10, -4 }, { 6103, 10, -3 }, { 79594, 10, -4 }, { 6245, 10, -3 }, { 71732, 10, -4 }, { 53998, 10, -4 }, { 62479, 10, -4 }, { 49743, 10, -4 }, { 42195, 10, -4 }, { 67958, 10, -4 }, { 74861, 10, -4 }, { 28055, 10, -4 }, { 66663, 10, -4 }, { 66663, 10, -4 }, { 57895, 10, -4 }, { 37867, 10, -4 }, { 35804, 10, -4 }, { 18395, 10, -4 }, { 14011, 10, -4 }, { 21605, 10, -4 }, { 74404, 10, -4 }, { 65935, 10, -4 }, { 63665, 10, -4 }, { 2267, 10, -3 }, { 40106, 10, -4 }, { 24716, 10, -4 }, { 61645, 10, -4 }, { 26781, 10, -4 }, { 95935, 10, -4 }, { 95935, 10, -4 }, { 112135, 10, -4 }, { 112135, 10, -4 }, { 72347, 10, -4 }, { 8305, 10, -3 }, { 55275, 10, -4 }, { 8535, 10, -3 }, { 57575, 10, -4 }, { 72612, 10, -4 } }, y { { 24348, 10, -4 }, { 24348, 10, -4 }, { 6449, 10, -4 }, { 15688, 10, -4 }, { 48728, 10, -4 }, { 34348, 10, -4 }, { 14348, 10, -4 }, { -2748, 10, -3 }, { 24927, 10, -4 }, { 24348, 10, -4 }, { -11402, 10, -4 }, { -25021, 10, -4 }, { 24927, 10, -4 }, { 15688, 10, -4 }, { 28754, 10, -4 }, { 15688, 10, -4 }, { 31998, 10, -4 }, { 31998, 10, -4 }, { 15688, 10, -4 }, { 2622, 10, -4 }, { 6449, 10, -4 }, { 41657, 10, -4 }, { 2941, 10, -3 }, { 33008, 10, -4 }, { -7683, 10, -4 }, { 236, 10, -4 }, { 24348, 10, -4 }, { -14087, 10, -4 }, { -10101, 10, -4 }, { 33008, 10, -4 }, { 15688, 10, -4 }, { -21301, 10, -4 }, { 33008, 10, -4 }, { 15688, 10, -4 }, { 24348, 10, -4 }, { -3492, 10, -3 }, { -38639, 10, -4 }, { -41098, 10, -4 }, { -48538, 10, -4 }, { -50997, 10, -4 }, { -54717, 10, -4 }, { 31008, 10, -4 }, { 10533, 10, -4 }, { 33672, 10, -4 }, { 33672, 10, -4 }, { 9582, 10, -4 }, { 13567, 10, -4 }, { 26009, 10, -4 }, { 27614, 10, -4 }, { 36382, 10, -4 }, { 36382, 10, -4 }, { 39037, 10, -4 }, { 46736, 10, -4 }, { 35398, 10, -4 }, { 27805, 10, -4 }, { 23421, 10, -4 }, { 36108, 10, -4 }, { 38378, 10, -4 }, { 29908, 10, -4 }, { 2675, 10, -4 }, { -20231, 10, -4 }, { -13856, 10, -4 }, { -7571, 10, -4 }, { 54717, 10, -4 }, { 38378, 10, -4 }, { 10319, 10, -4 }, { 38378, 10, -4 }, { 10319, 10, -4 }, { -2119, 10, -3 }, { -34808, 10, -4 }, { -38792, 10, -4 }, { -50844, 10, -4 }, { -54828, 10, -4 }, { -60854, 10, -4 } }, style { annotation { wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 14, 17, 20, 20, 21, 25, 26, 27, 27, 28, 30, 31, 33, 34, 36, 36, 37, 38, 39, 40 }, aid2 { 18, 16, 23, 21, 25, 26, 28, 29, 30, 31, 29, 33, 34, 35, 35, 37, 38, 39, 40, 41, 41 } } } } } }, 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 { 982, 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 3 }, { 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 8 }, { 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 '00000371F07BB8004400000000000000000000000000000000003060 C0000000160000015000001E06104800000D3EE1D82633C783C00602880225525070C208102527 000888190D6EC88E3636C5B79B877968EEF613D8E9A79CC8208E00020040000810000004008000 102000000000000000'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-[2-[[(4-chlorophenyl)sulfonyl-methyl-amino]methyl]-5-(2- hydroxy-1-methyl-ethyl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]- 3-phenyl-urea" }, { 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-[2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-(1-h ydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phe nylurea" }, { 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-[2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-(1-h ydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl ]-3-phenylurea" }, { 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-[2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-(1-h ydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phe nylurea" }, { 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-[2-[[(4-chlorophenyl)sulfonyl-methyl-amino]methyl]-3-met hyl-6-oxidanylidene-5-(1-oxidanylpropan-2-yl)-3,4-dihydro-2H-1,5-benzoxazocin- 10-yl]-3-phenyl-urea" }, { 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-[2-[[(4-chlorophenyl)sulfonyl-methyl-amino]methyl]-5-(2- hydroxy-1-methyl-ethyl)-6-keto-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl] -3-phenyl-urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C29H33ClN4O6S/c1-19-16-34(20(2)18-35)28(36)24-10- 7-11-25(32-29(37)31-22-8-5-4-6-9-22)27(24)40-26(19)17-33(3)41(38,39)23-14-12-2 1(30)13-15-23/h4-15,19-20,26,35H,16-18H2,1-3H3,(H2,31,32,37)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PDVAGQQXNQUIFZ-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 { 38, 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 "600.1809337" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H33ClN4O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "601.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)OC1CN(C)S(=O)( =O)C4=CC=C(C=C4)Cl)C(C)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)OC1CN(C)S(=O)( =O)C4=CC=C(C=C4)Cl)C(C)CO" }, { 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 { 137, 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 "600.1809337" } }, count { heavy-atom 41, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }