PC-Compound ::= { id { id cid 64142 }, 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, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94 }, element { s, s, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 4, 4, 5, 6, 6, 7, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 39, 39, 39, 40, 40, 41, 41, 42, 42, 43, 44, 45, 45, 45 }, aid2 { 27, 33, 7, 8, 9, 45, 23, 24, 66, 31, 38, 90, 94, 16, 19, 22, 23, 26, 64, 25, 31, 69, 14, 15, 17, 46, 16, 18, 47, 19, 48, 49, 50, 51, 20, 52, 53, 21, 54, 55, 23, 56, 21, 57, 58, 59, 60, 24, 61, 62, 25, 63, 27, 65, 28, 29, 30, 67, 68, 70, 71, 72, 73, 74, 75, 76, 77, 78, 32, 34, 35, 36, 37, 38, 39, 40, 79, 41, 80, 42, 81, 43, 82, 83, 84, 43, 85, 44, 86, 44, 87, 88, 89, 91, 92, 93 }, order { single, single, single, double, double, 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, 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, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 14, top 17, bottom 15, below 46, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 13, top 16, bottom 18, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 10, top 15, bottom 23, below 56, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 4, top 25, bottom 22, below 63, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 12, top 27, bottom 24, below 65, parity counterclockwise, 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, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94 }, conformers { { x { { 3135, 10, -3 }, { 5371, 10, -3 }, { 48671, 10, -4 }, { 65991, 10, -4 }, { 3135, 10, -3 }, { 57331, 10, -4 }, { 6237, 10, -3 }, { 4871, 10, -3 }, { 5871, 10, -3 }, { 65991, 10, -4 }, { 57331, 10, -4 }, { 48671, 10, -4 }, { 83312, 10, -4 }, { 83312, 10, -4 }, { 74651, 10, -4 }, { 74651, 10, -4 }, { 92251, 10, -4 }, { 92251, 10, -4 }, { 65991, 10, -4 }, { 101312, 10, -4 }, { 101312, 10, -4 }, { 57331, 10, -4 }, { 57331, 10, -4 }, { 57331, 10, -4 }, { 48671, 10, -4 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 53671, 10, -4 }, { 43671, 10, -4 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 57331, 10, -4 }, { 3135, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 4001, 10, -3 }, { 5369, 10, -4 }, { 4505, 10, -3 }, { 83246, 10, -4 }, { 83246, 10, -4 }, { 70666, 10, -4 }, { 78637, 10, -4 }, { 78637, 10, -4 }, { 70666, 10, -4 }, { 88205, 10, -4 }, { 96187, 10, -4 }, { 96187, 10, -4 }, { 88205, 10, -4 }, { 60622, 10, -4 }, { 103402, 10, -4 }, { 10742, 10, -3 }, { 10742, 10, -3 }, { 103402, 10, -4 }, { 51225, 10, -4 }, { 5521, 10, -3 }, { 627, 10, -2 }, { 627, 10, -2 }, { 5404, 10, -3 }, { 65991, 10, -4 }, { 36025, 10, -4 }, { 43996, 10, -4 }, { 5404, 10, -3 }, { 3691, 10, -3 }, { 34641, 10, -4 }, { 4311, 10, -3 }, { 48301, 10, -4 }, { 56771, 10, -4 }, { 5904, 10, -3 }, { 4904, 10, -3 }, { 40571, 10, -4 }, { 38301, 10, -4 }, { 25981, 10, -4 }, { 1403, 10, -3 }, { 28059, 10, -4 }, { 54231, 10, -4 }, { 627, 10, -2 }, { 60431, 10, -4 }, { 25981, 10, -4 }, { 0, 10, 0 }, { 1403, 10, -3 }, { 4001, 10, -3 }, { 0, 10, 0 }, { 57331, 10, -4 }, { 4195, 10, -3 }, { 3968, 10, -3 }, { 4815, 10, -3 }, { 6774, 10, -3 } }, y { { 6403, 10, -3 }, { 145688, 10, -4 }, { 3403, 10, -3 }, { 6403, 10, -3 }, { 7403, 10, -3 }, { 10903, 10, -3 }, { 150688, 10, -4 }, { 154348, 10, -4 }, { 137027, 10, -4 }, { 4403, 10, -3 }, { 1903, 10, -3 }, { 7403, 10, -3 }, { 3403, 10, -3 }, { 4403, 10, -3 }, { 2903, 10, -3 }, { 4903, 10, -3 }, { 28683, 10, -4 }, { 49376, 10, -4 }, { 3403, 10, -3 }, { 33822, 10, -4 }, { 44238, 10, -4 }, { 4903, 10, -3 }, { 2903, 10, -3 }, { 5903, 10, -3 }, { 6403, 10, -3 }, { 1403, 10, -3 }, { 5903, 10, -3 }, { 903, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 7903, 10, -3 }, { 8903, 10, -3 }, { 5903, 10, -3 }, { 9403, 10, -3 }, { 9403, 10, -3 }, { 6403, 10, -3 }, { 4903, 10, -3 }, { 10403, 10, -3 }, { 8903, 10, -3 }, { 10403, 10, -3 }, { 5903, 10, -3 }, { 4403, 10, -3 }, { 10903, 10, -3 }, { 4903, 10, -3 }, { 140688, 10, -4 }, { 2553, 10, -3 }, { 52529, 10, -4 }, { 2428, 10, -3 }, { 2428, 10, -3 }, { 53779, 10, -4 }, { 53779, 10, -4 }, { 23985, 10, -4 }, { 23893, 10, -4 }, { 54166, 10, -4 }, { 54074, 10, -4 }, { 3713, 10, -3 }, { 27984, 10, -4 }, { 34882, 10, -4 }, { 43177, 10, -4 }, { 50075, 10, -4 }, { 50106, 10, -4 }, { 43204, 10, -4 }, { 5593, 10, -3 }, { 1593, 10, -3 }, { 6713, 10, -3 }, { 7023, 10, -3 }, { 5428, 10, -3 }, { 5428, 10, -3 }, { 7713, 10, -3 }, { 14399, 10, -4 }, { 593, 10, -3 }, { 366, 10, -3 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 2579, 10, -3 }, { 28059, 10, -4 }, { 1959, 10, -3 }, { 9093, 10, -3 }, { 7023, 10, -3 }, { 4593, 10, -3 }, { 8366, 10, -3 }, { 8593, 10, -3 }, { 94399, 10, -4 }, { 10713, 10, -3 }, { 6213, 10, -3 }, { 3783, 10, -3 }, { 11523, 10, -3 }, { 4593, 10, -3 }, { 11523, 10, -3 }, { 146057, 10, -4 }, { 137588, 10, -4 }, { 135318, 10, -4 }, { 147588, 10, -4 } }, style { annotation { wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 14, 19, 24, 25, 32, 32, 33, 33, 34, 35, 36, 37, 38, 40, 41, 42 }, aid2 { 46, 47, 23, 4, 12, 34, 35, 36, 37, 38, 40, 41, 42, 43, 43, 44, 44 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 922, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 5 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 10 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F07F38006000000000000000000000000000000000003C60C1 000000000000B14000001E04100800000DBCE5D806B20783C0028A880221521070820000242810 0888998E0CC80A7632A2D53394710864D611B89987BAC8B08E8000010000180000000002000030 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy -2-methyl-benzoyl)amino]-4-phenylsulfanyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1 H-isoquinoline-3-carboxamide;methanesulfonic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[[(3-hydrox y-2-methylphenyl)-oxomethyl]amino]-4-(phenylthio)butyl]-3,4,4a,5,6,7,8,8a-octa hydro-1H-isoquinoline-3-carboxamide;methanesulfonic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy -2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H- isoquinoline-3-carboxamide;methanesulfonic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-3-[(2-methyl-3-oxidanyl -phenyl)carbonylamino]-2-oxidanyl-4-phenylsulfanyl-butyl]-3,4,4a,5,6,7,8,8a-oc tahydro-1H-isoquinoline-3-carboxamide;methanesulfonic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy -2-methyl-benzoyl)amino]-4-(phenylthio)butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-i soquinoline-3-carboxamide;mesylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C32H45N3O4S.CH4O3S/c1-21-25(15-10-16-28(21)36)30(38 )33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(3 9)34-32(2,3)4;1-5(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2, 1-4H3,(H,33,38)(H,34,39);1H3,(H,2,3,4)/t22-,23+,26-,27-,29+;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "NQHXCOAXSHGTIA-SKXNDZRYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 663301193, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C33H49N3O7S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66388806, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)N C(C)(C)C)O.CS(=O)(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4C CCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O.CS(=O)(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 19, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 663301193, 10, -6 } } }, count { heavy-atom 45, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers 12 } }