PC-Compounds ::= { { id { id cid 44484769 }, 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 }, 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, 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, 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, 25, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 36, 36, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 35, 6, 7, 10, 27, 14, 20, 19, 22, 60, 34, 15, 17, 19, 16, 24, 28, 34, 63, 34, 36, 66, 14, 15, 18, 39, 16, 40, 41, 42, 43, 44, 22, 23, 45, 46, 47, 48, 21, 21, 26, 25, 49, 50, 51, 52, 53, 54, 55, 56, 28, 57, 29, 58, 30, 31, 29, 59, 32, 61, 33, 62, 35, 64, 35, 65, 37, 38, 67, 68, 69, 70, 71, 72, 73 }, 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, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 14, top 18, bottom 15, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 16, bottom 13, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 9, top 22, bottom 23, below 45, parity clockwise, 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 }, conformers { { x { { 2, 10, 0 }, { 48284, 10, -4 }, { 68259, 10, -4 }, { 97634, 10, -4 }, { 11939, 10, -3 }, { 41213, 10, -4 }, { 55355, 10, -4 }, { 58808, 10, -4 }, { 9439, 10, -3 }, { 55355, 10, -4 }, { 75972, 10, -4 }, { 69405, 10, -4 }, { 81324, 10, -4 }, { 72086, 10, -4 }, { 90563, 10, -4 }, { 65015, 10, -4 }, { 10439, 10, -3 }, { 81324, 10, -4 }, { 90563, 10, -4 }, { 72086, 10, -4 }, { 81324, 10, -4 }, { 10939, 10, -3 }, { 10939, 10, -3 }, { 52767, 10, -4 }, { 82843, 10, -4 }, { 63725, 10, -4 }, { 41213, 10, -4 }, { 74628, 10, -4 }, { 65005, 10, -4 }, { 31554, 10, -4 }, { 43801, 10, -4 }, { 24483, 10, -4 }, { 3673, 10, -3 }, { 68062, 10, -4 }, { 27071, 10, -4 }, { 61495, 10, -4 }, { 62839, 10, -4 }, { 52242, 10, -4 }, { 8648, 10, -3 }, { 66005, 10, -4 }, { 9671, 10, -3 }, { 91372, 10, -4 }, { 70093, 10, -4 }, { 62394, 10, -4 }, { 10129, 10, -3 }, { 87524, 10, -4 }, { 81324, 10, -4 }, { 75124, 10, -4 }, { 110467, 10, -4 }, { 103564, 10, -4 }, { 104021, 10, -4 }, { 11249, 10, -3 }, { 114759, 10, -4 }, { 46778, 10, -4 }, { 51162, 10, -4 }, { 58756, 10, -4 }, { 88598, 10, -4 }, { 58025, 10, -4 }, { 60072, 10, -4 }, { 12249, 10, -3 }, { 29949, 10, -4 }, { 4979, 10, -3 }, { 81709, 10, -4 }, { 18494, 10, -4 }, { 38335, 10, -4 }, { 75142, 10, -4 }, { 60662, 10, -4 }, { 56695, 10, -4 }, { 63672, 10, -4 }, { 68983, 10, -4 }, { 54592, 10, -4 }, { 46505, 10, -4 }, { 49891, 10, -4 } }, y { { 60408, 10, -4 }, { 32124, 10, -4 }, { 11331, 10, -4 }, { -4979, 10, -4 }, { 19992, 10, -4 }, { 25053, 10, -4 }, { 39195, 10, -4 }, { -3068, 10, -3 }, { 11331, 10, -4 }, { 25053, 10, -4 }, { -28353, 10, -4 }, { -44381, 10, -4 }, { 24397, 10, -4 }, { 2057, 10, -3 }, { 2057, 10, -3 }, { 27641, 10, -4 }, { 11331, 10, -4 }, { 34397, 10, -4 }, { 2092, 10, -4 }, { 2092, 10, -4 }, { -1734, 10, -4 }, { 19992, 10, -4 }, { 2671, 10, -4 }, { 15394, 10, -4 }, { -12039, 10, -4 }, { -412, 10, -3 }, { 39195, 10, -4 }, { -18444, 10, -4 }, { -14458, 10, -4 }, { 36607, 10, -4 }, { 48854, 10, -4 }, { 43678, 10, -4 }, { 55925, 10, -4 }, { -34471, 10, -4 }, { 53337, 10, -4 }, { -50499, 10, -4 }, { -60408, 10, -4 }, { -46708, 10, -4 }, { 27841, 10, -4 }, { 1936, 10, -3 }, { 21379, 10, -4 }, { 26717, 10, -4 }, { 31197, 10, -4 }, { 3326, 10, -3 }, { 5962, 10, -4 }, { 34397, 10, -4 }, { 40597, 10, -4 }, { 34397, 10, -4 }, { 26097, 10, -4 }, { 22112, 10, -4 }, { -429, 10, -4 }, { -2698, 10, -4 }, { 5771, 10, -4 }, { 16998, 10, -4 }, { 9405, 10, -4 }, { 13789, 10, -4 }, { -14346, 10, -4 }, { -1682, 10, -4 }, { -18213, 10, -4 }, { 25361, 10, -4 }, { 30618, 10, -4 }, { 50459, 10, -4 }, { -30704, 10, -4 }, { 42073, 10, -4 }, { 61914, 10, -4 }, { -46731, 10, -4 }, { -44355, 10, -4 }, { -61241, 10, -4 }, { -66552, 10, -4 }, { -59575, 10, -4 }, { -40971, 10, -4 }, { -44357, 10, -4 }, { -52445, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-up, 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, 32, 33 }, aid2 { 18, 16, 23, 21, 26, 25, 28, 29, 30, 31, 29, 32, 33, 35, 35 } } } } } }, 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 { 908, 10, 0 } }, { 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 7 }, { 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 '00000371F07BB8004400000000000000000000000000000000003060 00000000160000014000001E06104800000D3EE1D82633C783C00602880225525070C208102527 000888990E6EC88E3636C5B79B877968EEF613D8E9A7BCC8208E00420040000800000084008000 100000000000000000'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-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methyl-amino]methy l]-5-[(1R)-2-hydroxy-1-methyl-ethyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxa zocin-8-yl]-3-isopropyl-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-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl ]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin -8-yl]-3-propan-2-ylurea" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-meth ylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydr o-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl ]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin -8-yl]-3-propan-2-ylurea" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methyl-amino]methy l]-3-methyl-6-oxidanylidene-5-[(2R)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5- benzoxazocin-8-yl]-3-propan-2-yl-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-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methyl-amino]methy l]-5-[(1R)-2-hydroxy-1-methyl-ethyl]-6-keto-3-methyl-3,4-dihydro-2H-1,5-benzox azocin-8-yl]-3-isopropyl-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/C26H35ClN4O6S/c1-16(2)28-26(34)29-20-8-11-23-22(1 2-20)25(33)31(18(4)15-32)13-17(3)24(37-23)14-30(5)38(35,36)21-9-6-19(27)7-10-2 1/h6-12,16-18,24,32H,13-15H2,1-5H3,(H2,28,29,34)/t17-,18+,24-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "NMFHWISFZINRTB-RHGYRFJNSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "566.1965837" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C26H35ClN4O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "567.1" }, { 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)NC(C)C)OC1CN(C)S(=O)(=O)C3= CC=C(C=C3)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 "C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)S(=O )(=O)C3=CC=C(C=C3)Cl)[C@H](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 "566.1965837" } }, count { heavy-atom 38, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }