PC-Compound ::= { id { id cid 56835567 }, 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 }, element { s, o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 1, 1, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 35, 36, 37, 37, 38, 38, 38, 39, 39, 39 }, aid2 { 2, 5, 15, 18, 67, 24, 10, 12, 16, 19, 24, 25, 26, 27, 28, 31, 37, 38, 39, 11, 14, 40, 13, 16, 13, 41, 42, 17, 18, 43, 44, 20, 21, 22, 23, 19, 45, 46, 47, 24, 48, 49, 50, 51, 52, 53, 54, 55, 56, 29, 30, 28, 59, 60, 27, 57, 58, 61, 64, 62, 63, 32, 65, 33, 66, 68, 69, 70, 34, 35, 34, 71, 72, 36, 37, 73, 74, 76, 77, 78, 75, 79, 80 }, order { double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, triple, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 5, bottom 15, below -1, parity any, type tetrahedral }, tetrahedral { center 10, above 5, top 11, bottom 14, below 40, 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, 74, 75, 76, 77, 78, 79, 80 }, conformers { { x { { 79939, 10, -4 }, { 84939, 10, -4 }, { 80102, 10, -4 }, { 2, 10, 0 }, { 69939, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 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 }, { 3732, 10, -3 }, { 89939, 10, -4 }, { 936, 10, -2 }, { 76279, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 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 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 39441, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 43426, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 86168, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 75062, 10, -4 }, { 92382, 10, -4 }, { 94651, 10, -4 }, { 86182, 10, -4 }, { 66592, 10, -4 }, { 68862, 10, -4 } }, y { { -75, 10, -2 }, { 116, 10, -3 }, { 2162, 10, -3 }, { -125, 10, -2 }, { -75, 10, -2 }, { -25, 10, -2 }, { -275, 10, -2 }, { -475, 10, -2 }, { 525, 10, -2 }, { 547, 10, -4 }, { -25, 10, -2 }, { -15547, 10, -4 }, { -125, 10, -2 }, { 10052, 10, -4 }, { -1616, 10, -3 }, { 25, 10, -2 }, { -175, 10, -2 }, { 12115, 10, -4 }, { -125, 10, -2 }, { -2482, 10, -3 }, { -1116, 10, -3 }, { -2116, 10, -3 }, { 125, 10, -2 }, { -175, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { -575, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { 375, 10, -2 }, { 425, 10, -2 }, { 575, 10, -2 }, { 575, 10, -2 }, { 1509, 10, -4 }, { -21216, 10, -4 }, { -1864, 10, -3 }, { 16249, 10, -4 }, { 10926, 10, -4 }, { -237, 10, -2 }, { 5918, 10, -4 }, { 11241, 10, -4 }, { -2792, 10, -3 }, { -3019, 10, -3 }, { -2172, 10, -3 }, { -1653, 10, -3 }, { -806, 10, -3 }, { -5791, 10, -4 }, { -15791, 10, -4 }, { -2426, 10, -3 }, { -2653, 10, -3 }, { -33577, 10, -4 }, { -26674, 10, -4 }, { -26674, 10, -4 }, { -33577, 10, -4 }, { -48326, 10, -4 }, { -41423, 10, -4 }, { -48326, 10, -4 }, { -41423, 10, -4 }, { 144, 10, -2 }, { 144, 10, -2 }, { 22898, 10, -4 }, { -575, 10, -2 }, { -637, 10, -2 }, { -575, 10, -2 }, { 306, 10, -2 }, { 387, 10, -2 }, { 36674, 10, -4 }, { 43577, 10, -4 }, { 62869, 10, -4 }, { 52131, 10, -4 }, { 606, 10, -2 }, { 62869, 10, -4 }, { 606, 10, -2 }, { 52131, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 6, 6, 10, 11, 11, 13, 17, 23, 23, 29, 30, 32, 33 }, aid2 { 15, 16, 19, 14, 13, 16, 17, 19, 29, 30, 32, 33, 34, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 932, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371F07BB0004000000000000000000000000001600000003C5880 00000000005801C000001E04004800000C28E1DE06328093081202E81325725448C28020270220 089821B864D80870F2C0D5B1946108668600C8C98798D9F38E8000020000000000000004000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[(3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-yny l]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylp iperazin-1-yl)methanone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[(3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-yny l]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl- 1-piperazinyl)methanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[(3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-yny l]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylp iperazin-1-yl)methanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[(3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-yny l]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylp iperazin-1-yl)methanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[(3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-yny l]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylp iperazino)methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C30H41N5O3S/c1-30(2,3)39(38)35-21-24-20-25(29(37)34 -16-14-33(6)15-17-34)31-28(27(24)26(35)12-18-36)23-11-7-9-22(19-23)10-8-13-32( 4)5/h7,9,11,19-20,26,36H,12-18,21H2,1-6H3/t26-,39?/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "QCNBEPOSGGBTKG-ZFPLWWAGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 551293011, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C30H41N5O3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 55174324, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(C)(C)S(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC=CC(=C3)C#CCN(C)C)C( =O)N4CCN(CC4)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C#CCN(C) C)C(=O)N4CCN(CC4)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 994, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 551293011, 10, -6 } } }, count { heavy-atom 39, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }