PC-Compounds ::= { { id { id cid 57335262 }, 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, f, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 4, 5, 6, 6, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 34, 34, 35, 35, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41 }, aid2 { 36, 7, 8, 11, 28, 42, 15, 21, 20, 23, 65, 33, 16, 18, 20, 17, 25, 26, 33, 64, 33, 37, 70, 15, 16, 19, 43, 17, 44, 45, 46, 47, 48, 23, 24, 49, 50, 51, 52, 22, 22, 26, 27, 53, 54, 55, 56, 57, 58, 59, 60, 29, 30, 61, 31, 32, 30, 62, 63, 34, 66, 35, 67, 36, 68, 36, 69, 38, 39, 40, 71, 41, 72, 42, 73, 42, 74 }, order { single, double, double, single, 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 } }, stereo { tetrahedral { center 14, above 15, top 16, bottom 19, below 43, parity any, type tetrahedral }, tetrahedral { center 15, above 4, top 14, bottom 17, below 44, parity any, type tetrahedral }, tetrahedral { center 18, above 10, top 23, bottom 24, below 49, 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 }, { 73152, 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 } }, y { { 29298, 10, -4 }, { 29298, 10, -4 }, { -59666, 10, -4 }, { 11398, 10, -4 }, { 20637, 10, -4 }, { 53678, 10, -4 }, { 39298, 10, -4 }, { 19298, 10, -4 }, { -22531, 10, -4 }, { 29876, 10, -4 }, { 29298, 10, -4 }, { -6453, 10, -4 }, { -20072, 10, -4 }, { 29876, 10, -4 }, { 20637, 10, -4 }, { 33703, 10, -4 }, { 20637, 10, -4 }, { 36947, 10, -4 }, { 36947, 10, -4 }, { 20637, 10, -4 }, { 7572, 10, -4 }, { 11398, 10, -4 }, { 46607, 10, -4 }, { 34359, 10, -4 }, { 37958, 10, -4 }, { -2733, 10, -4 }, { 5186, 10, -4 }, { 29298, 10, -4 }, { -9138, 10, -4 }, { -5152, 10, -4 }, { 37958, 10, -4 }, { 20637, 10, -4 }, { -16352, 10, -4 }, { 37958, 10, -4 }, { 20637, 10, -4 }, { 29298, 10, -4 }, { -2997, 10, -3 }, { -3369, 10, -3 }, { -36149, 10, -4 }, { -43589, 10, -4 }, { -46048, 10, -4 }, { -49768, 10, -4 }, { 35957, 10, -4 }, { 15482, 10, -4 }, { 38622, 10, -4 }, { 38622, 10, -4 }, { 14532, 10, -4 }, { 18517, 10, -4 }, { 30958, 10, -4 }, { 32563, 10, -4 }, { 41331, 10, -4 }, { 41331, 10, -4 }, { 43986, 10, -4 }, { 51685, 10, -4 }, { 40348, 10, -4 }, { 32754, 10, -4 }, { 2837, 10, -3 }, { 41058, 10, -4 }, { 43327, 10, -4 }, { 34858, 10, -4 }, { 7624, 10, -4 }, { -15282, 10, -4 }, { -8907, 10, -4 }, { -2622, 10, -4 }, { 59666, 10, -4 }, { 43327, 10, -4 }, { 15268, 10, -4 }, { 43327, 10, -4 }, { 15268, 10, -4 }, { -1624, 10, -3 }, { -29859, 10, -4 }, { -33843, 10, -4 }, { -45895, 10, -4 }, { -49879, 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 { 14, 15, 18, 21, 21, 22, 26, 27, 28, 28, 29, 31, 32, 34, 35, 37, 37, 38, 39, 40, 41 }, aid2 { 19, 17, 24, 22, 26, 27, 29, 30, 31, 32, 30, 34, 35, 36, 36, 38, 39, 40, 41, 42, 42 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 102, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07BB9004400000000000000000000000000000000003060 C0000000160000015000001F06104800000D3EE1D82E33C783C00602880225525070C208102527 000888190D6EC88E3636C5B79B877968EEF613D8E9A79CC8208E00020040000810000004008000 102000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, 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-(4-fluorophenyl)urea" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, 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-(4- fluorophenyl)urea" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, 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-(4-fluorophenyl)urea" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, 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-(4- fluorophenyl)urea" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, 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-(4-fluorophenyl)urea" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, 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-(4-fluorophenyl)urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C29H32ClFN4O6S/c1-18-15-35(19(2)17-36)28(37)24-5- 4-6-25(33-29(38)32-22-11-9-21(31)10-12-22)27(24)41-26(18)16-34(3)42(39,40)23-1 3-7-20(30)8-14-23/h4-14,18-19,26,36H,15-17H2,1-3H3,(H2,32,33,38)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OZYYCECXSZQYIA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 39, 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 "618.1715118" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C29H32ClFN4O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "619.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)F)OC1CN(C)S(= O)(=O)C4=CC=C(C=C4)Cl)C(C)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)F)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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, 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 "618.1715118" } }, count { heavy-atom 42, 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 } } }