PC-Compound ::= { id { id cid 60187248 }, 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 }, element { s, 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, 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, 1, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 2, 5, 13, 16, 55, 23, 8, 10, 14, 20, 23, 29, 30, 9, 12, 36, 11, 14, 11, 37, 38, 15, 16, 39, 40, 17, 18, 19, 21, 20, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 23, 22, 24, 25, 53, 26, 54, 27, 28, 27, 56, 57, 31, 32, 61, 62, 63, 58, 59, 60, 33, 64, 34, 65, 35, 66, 35, 67, 68 }, order { double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, 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, double, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 5, bottom 13, below -1, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 9, bottom 12, below 36, 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 }, conformers { { x { { 79939, 10, -4 }, { 84939, 10, -4 }, { 80102, 10, -4 }, { 2, 10, 0 }, { 69939, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 64103, 10, -4 }, { 54641, 10, -4 }, { 64103, 10, -4 }, { 54641, 10, -4 }, { 6721, 10, -3 }, { 84939, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 76995, 10, -4 }, { 89939, 10, -4 }, { 936, 10, -2 }, { 76279, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 70228, 10, -4 }, { 61593, 10, -4 }, { 69477, 10, -4 }, { 67004, 10, -4 }, { 61072, 10, -4 }, { 45981, 10, -4 }, { 77201, 10, -4 }, { 83133, 10, -4 }, { 8457, 10, -3 }, { 93039, 10, -4 }, { 95309, 10, -4 }, { 967, 10, -2 }, { 98969, 10, -4 }, { 905, 10, -2 }, { 73179, 10, -4 }, { 7091, 10, -3 }, { 79379, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 86168, 10, -4 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 3422, 10, -3 }, { 4269, 10, -3 }, { 4042, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 } }, y { { -15, 10, -1 }, { -634, 10, -3 }, { 1412, 10, -3 }, { -2, 10, 0 }, { -15, 10, -1 }, { -1, 10, 0 }, { -35, 10, -1 }, { -6953, 10, -4 }, { -1, 10, 0 }, { -23047, 10, -4 }, { -2, 10, 0 }, { 2553, 10, -4 }, { -2366, 10, -3 }, { -5, 10, -1 }, { -25, 10, -1 }, { 4615, 10, -4 }, { -3232, 10, -3 }, { -1866, 10, -3 }, { -2866, 10, -3 }, { -2, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { -25, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { -4, 10, 0 }, { -4, 10, 0 }, { 2, 10, 0 }, { 35, 10, -1 }, { 25, 10, -1 }, { 4, 10, 0 }, { 35, 10, -1 }, { -5991, 10, -4 }, { -28716, 10, -4 }, { -2614, 10, -3 }, { 8749, 10, -4 }, { 3426, 10, -4 }, { -312, 10, -2 }, { -1582, 10, -4 }, { 3741, 10, -4 }, { -3542, 10, -3 }, { -3769, 10, -3 }, { -2922, 10, -3 }, { -2403, 10, -3 }, { -1556, 10, -3 }, { -13291, 10, -4 }, { -23291, 10, -4 }, { -3176, 10, -3 }, { -3403, 10, -3 }, { 69, 10, -2 }, { 69, 10, -2 }, { 15398, 10, -4 }, { 231, 10, -2 }, { 312, 10, -2 }, { -45369, 10, -4 }, { -431, 10, -2 }, { -34631, 10, -4 }, { -34631, 10, -4 }, { -431, 10, -2 }, { -45369, 10, -4 }, { 138, 10, -2 }, { 381, 10, -2 }, { 219, 10, -2 }, { 462, 10, -2 }, { 381, 10, -2 } }, style { annotation { wedge-down, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 6, 6, 8, 9, 9, 11, 15, 21, 21, 22, 24, 25, 26, 28, 28, 31, 32, 33, 34 }, aid2 { 5, 14, 20, 12, 11, 14, 15, 20, 22, 24, 25, 26, 27, 27, 31, 32, 33, 34, 35, 35 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 748, 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 6 }, { 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 1 }, { 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 7 }, { 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 '00000371F07B30004000000000000000000000000001600000003C6080 00000000005801D000001E04004800000C28E1DE06328093081202A80325725440C28020270220 089821B864D80870F2C0D5B1946108668200C8C98798D9F38E8000020000000000000004000000 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 "(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N,N-dimet hyl-4-(3-phenylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide" }, { 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 "(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N,N-dimet hyl-4-(3-phenylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N,N-dimet hyl-4-(3-phenylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N,N-dimet hyl-4-(3-phenylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N,N-dimet hyl-4-(3-phenylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C28H33N3O3S/c1-28(2,3)35(34)31-18-22-17-23(27(33)30 (4)5)29-26(25(22)24(31)14-15-32)21-13-9-12-20(16-21)19-10-7-6-8-11-19/h6-13,16 -17,24,32H,14-15,18H2,1-5H3/t24-,35-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "MJMVBBQOVWFUNL-CGDLVVIGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 36, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 491224263, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C28H33N3O3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 49164492, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(C)(C)S(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC=CC(=C3)C4=CC=CC=C4) C(=O)N(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=C C=CC=C4)C(=O)N(C)C" }, { 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 { 93, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 491224263, 10, -6 } } }, count { heavy-atom 35, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }