PC-Compound ::= { id { id cid 60189974 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 1, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 36, 37 }, aid2 { 2, 5, 13, 17, 71, 27, 8, 10, 19, 20, 27, 14, 16, 9, 12, 38, 11, 14, 11, 39, 40, 15, 17, 41, 42, 21, 22, 23, 18, 16, 43, 27, 44, 45, 28, 30, 25, 48, 49, 24, 46, 47, 51, 57, 58, 54, 55, 56, 50, 52, 53, 26, 61, 62, 26, 59, 60, 63, 64, 29, 65, 31, 35, 36, 66, 32, 37, 33, 67, 68, 34, 69, 70, 37, 72, 73, 36, 74, 75, 76 }, order { double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 13, bottom 5, below -1, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 12, bottom 9, below 38, 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 }, conformers { { x { { 79939, 10, -4 }, { 84939, 10, -4 }, { 80102, 10, -4 }, { 2, 10, 0 }, { 69939, 10, -4 }, { 2866, 10, -3 }, { 3732, 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 }, { 3732, 10, -3 }, { 76995, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 89939, 10, -4 }, { 936, 10, -2 }, { 76279, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 64347, 10, -4 }, { 74128, 10, -4 }, { 79128, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 72437, 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 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 73179, 10, -4 }, { 8457, 10, -3 }, { 7091, 10, -3 }, { 79379, 10, -4 }, { 967, 10, -2 }, { 98969, 10, -4 }, { 905, 10, -2 }, { 93039, 10, -4 }, { 95309, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 63698, 10, -4 }, { 58147, 10, -4 }, { 79792, 10, -4 }, { 72212, 10, -4 }, { 86168, 10, -4 }, { 83277, 10, -4 }, { 84144, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 73726, 10, -4 } }, y { { -6012, 10, -4 }, { 2648, 10, -4 }, { 23108, 10, -4 }, { -11012, 10, -4 }, { -6012, 10, -4 }, { -26012, 10, -4 }, { -1012, 10, -4 }, { 2035, 10, -4 }, { -1012, 10, -4 }, { -1406, 10, -3 }, { -11012, 10, -4 }, { 1154, 10, -3 }, { -14672, 10, -4 }, { 3988, 10, -4 }, { -16012, 10, -4 }, { -11012, 10, -4 }, { 13602, 10, -4 }, { 13988, 10, -4 }, { -31012, 10, -4 }, { -31012, 10, -4 }, { -23333, 10, -4 }, { -9672, 10, -4 }, { -19672, 10, -4 }, { -41012, 10, -4 }, { -41012, 10, -4 }, { -46012, 10, -4 }, { -16012, 10, -4 }, { 18988, 10, -4 }, { 28988, 10, -4 }, { 18988, 10, -4 }, { 33988, 10, -4 }, { 43933, 10, -4 }, { 46012, 10, -4 }, { 37352, 10, -4 }, { 33988, 10, -4 }, { 28988, 10, -4 }, { 2992, 10, -3 }, { 2997, 10, -4 }, { -19729, 10, -4 }, { -17152, 10, -4 }, { 17737, 10, -4 }, { 12414, 10, -4 }, { -22212, 10, -4 }, { 7406, 10, -4 }, { 12729, 10, -4 }, { -32089, 10, -4 }, { -25186, 10, -4 }, { -25186, 10, -4 }, { -32089, 10, -4 }, { -14303, 10, -4 }, { -26433, 10, -4 }, { -22772, 10, -4 }, { -25042, 10, -4 }, { -15042, 10, -4 }, { -6572, 10, -4 }, { -4303, 10, -4 }, { -28702, 10, -4 }, { -20233, 10, -4 }, { -39936, 10, -4 }, { -46838, 10, -4 }, { -46838, 10, -4 }, { -39936, 10, -4 }, { -50762, 10, -4 }, { -50762, 10, -4 }, { 15888, 10, -4 }, { 15888, 10, -4 }, { 50099, 10, -4 }, { 43933, 10, -4 }, { 48534, 10, -4 }, { 51909, 10, -4 }, { 24386, 10, -4 }, { 32744, 10, -4 }, { 40996, 10, -4 }, { 40188, 10, -4 }, { 32088, 10, -4 }, { 23856, 10, -4 } }, style { annotation { wedge-up, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 7, 7, 8, 9, 9, 11, 15, 18, 18, 28, 29, 30, 35 }, aid2 { 5, 14, 16, 12, 11, 14, 15, 16, 28, 30, 29, 35, 36, 36 } } } } } }, 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 { 865, 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 '00000371F07B30004000000000000000000000000001620000003C5880 00000000005801C000001E04004800000C28E1DE06328093081202A80325725440C28020270220 089821B864D80870F2C0D5B1946108668600C8C98798D9F38E8000020000000000000004000000 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)-2-[(S)-tert-butylsulfinyl]-4-[3-(cyclopenten-1-yl)phen yl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(1-piperidyl)met hanone" }, { 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)-2-[(S)-tert-butylsulfinyl]-4-[3-(1-cyclopentenyl)pheny l]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(1-piperidinyl)me thanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(cyclopenten-1-yl)phen yl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylme thanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(cyclopenten-1-yl)phen yl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-yl-m ethanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(cyclopenten-1-yl)phen yl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidino-metha none" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C30H39N3O3S/c1-30(2,3)37(36)33-20-24-19-25(29(35)32 -15-7-4-8-16-32)31-28(27(24)26(33)14-17-34)23-13-9-12-22(18-23)21-10-5-6-11-21 /h9-10,12-13,18-19,26,34H,4-8,11,14-17,20H2,1-3H3/t26-,37-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "MNADSDKKHYLINU-UGOHAPBYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 521271213, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C30H39N3O3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 52171396, 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=CCCC4)C(= O)N5CCCCC5" }, { 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 CCC4)C(=O)N5CCCCC5" }, { 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 { 521271213, 10, -6 } } }, count { heavy-atom 37, 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 } }