PC-Compound ::= { id { id cid 60189697 }, 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, 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 } }, bonds { aid1 { 1, 1, 1, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 38, 38, 38 }, aid2 { 2, 5, 14, 17, 73, 30, 9, 11, 18, 19, 27, 15, 23, 29, 30, 70, 10, 13, 39, 12, 15, 12, 40, 41, 16, 17, 42, 43, 24, 25, 26, 28, 23, 44, 45, 46, 20, 49, 50, 21, 47, 48, 22, 52, 53, 22, 51, 54, 55, 56, 30, 63, 64, 65, 60, 61, 62, 57, 58, 59, 29, 66, 67, 31, 32, 68, 69, 33, 71, 34, 72, 35, 36, 35, 74, 75, 37, 76, 38, 77, 78, 79, 80 }, order { double, single, single, single, single, double, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 5, bottom 14, below -1, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 10, bottom 13, below 39, parity clockwise, type tetrahedral }, planar { left 36, ltop 33, lbottom 76, right 37, rtop 77, rbottom 38, parity opposite, type planar } }, 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 { { 10592, 10, -3 }, { 11092, 10, -3 }, { 106082, 10, -4 }, { 45981, 10, -4 }, { 9592, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 90084, 10, -4 }, { 80622, 10, -4 }, { 90084, 10, -4 }, { 80622, 10, -4 }, { 93191, 10, -4 }, { 11092, 10, -3 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 102976, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 11592, 10, -3 }, { 11958, 10, -3 }, { 10226, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 96209, 10, -4 }, { 87574, 10, -4 }, { 95458, 10, -4 }, { 92985, 10, -4 }, { 87052, 10, -4 }, { 71962, 10, -4 }, { 103181, 10, -4 }, { 109114, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 24675, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 32646, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 9916, 10, -3 }, { 9689, 10, -3 }, { 10536, 10, -3 }, { 12268, 10, -3 }, { 12495, 10, -3 }, { 11648, 10, -3 }, { 110551, 10, -4 }, { 11902, 10, -3 }, { 121289, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 6001, 10, -3 }, { 85991, 10, -4 }, { 57932, 10, -4 }, { 112149, 10, -4 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 94651, 10, -4 }, { 83913, 10, -4 }, { 101042, 10, -4 }, { 103312, 10, -4 }, { 94842, 10, -4 } }, y { { 0, 10, 0 }, { 866, 10, -3 }, { 2912, 10, -3 }, { -5, 10, -1 }, { 0, 10, 0 }, { -4, 10, 0 }, { 5, 10, -1 }, { -2, 10, 0 }, { 8047, 10, -4 }, { 5, 10, -1 }, { -8047, 10, -4 }, { -5, 10, -1 }, { 17552, 10, -4 }, { -866, 10, -3 }, { 1, 10, 0 }, { -1, 10, 0 }, { 19615, 10, -4 }, { -35, 10, -1 }, { -5, 10, 0 }, { -4, 10, 0 }, { -55, 10, -1 }, { -5, 10, 0 }, { -5, 10, -1 }, { -1732, 10, -3 }, { -366, 10, -3 }, { -1366, 10, -3 }, { -35, 10, -1 }, { 2, 10, 0 }, { -25, 10, -1 }, { -1, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { 4, 10, 0 }, { 5, 10, 0 }, { 55, 10, -1 }, { 9009, 10, -4 }, { -13716, 10, -4 }, { -1114, 10, -3 }, { 23749, 10, -4 }, { 18426, 10, -4 }, { -162, 10, -2 }, { 13418, 10, -4 }, { 18741, 10, -4 }, { -55826, 10, -4 }, { -48923, 10, -4 }, { -3025, 10, -3 }, { -3025, 10, -3 }, { -5975, 10, -3 }, { -34174, 10, -4 }, { -41077, 10, -4 }, { -5975, 10, -3 }, { -48923, 10, -4 }, { -55826, 10, -4 }, { -8291, 10, -4 }, { -1676, 10, -3 }, { -1903, 10, -3 }, { -903, 10, -3 }, { -56, 10, -3 }, { 1709, 10, -4 }, { -2042, 10, -3 }, { -2269, 10, -3 }, { -1422, 10, -3 }, { -40826, 10, -4 }, { -33923, 10, -4 }, { -19174, 10, -4 }, { -26077, 10, -4 }, { -231, 10, -2 }, { 219, 10, -2 }, { 219, 10, -2 }, { 30398, 10, -4 }, { 381, 10, -2 }, { 462, 10, -2 }, { 369, 10, -2 }, { 531, 10, -2 }, { 49631, 10, -4 }, { 581, 10, -2 }, { 60369, 10, -4 } }, style { annotation { wedge-down, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 7, 7, 9, 10, 10, 12, 16, 28, 28, 31, 32, 33, 34 }, aid2 { 5, 15, 23, 13, 12, 15, 16, 23, 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 { 825, 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 7 }, { 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 2 }, { 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 '00000371F07BB0004000000000000000000000000001600000003C5880 00000000005801C000001E04104800000C28E1DE06328093C81202A80325725440C28020270220 0898A1B864D80870F2C0D5B1946108669600C8C98798D9F38E8000020000000000000004000000 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-[2-(1-p iperidyl)ethyl]-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin e-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-[2-(1-p iperidinyl)ethyl]-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyrid ine-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-(2-pipe ridin-1-ylethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridi ne-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-(2-pipe ridin-1-ylethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridi ne-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-(2-pipe ridinoethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-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/C30H42N4O3S/c1-5-10-22-11-9-12-23(19-22)28-27-24(21 -34(26(27)13-18-35)38(37)30(2,3)4)20-25(32-28)29(36)31-14-17-33-15-7-6-8-16-33 /h5,9-12,19-20,26,35H,6-8,13-18,21H2,1-4H3,(H,31,36)/b10-5+/t26-,38-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "BCCCQMXSZGHSME-OBEUDPDISA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 37, 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 { 538297762, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C30H42N4O3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 53874448, 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=CC1=CC=CC(=C1)C2=C3C(N(CC3=CC(=N2)C(=O)NCCN4CCCCC4)S(=O)C (C)(C)C)CCO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C/C=C/C1=CC=CC(=C1)C2=C3[C@H](N(CC3=CC(=N2)C(=O)NCCN4CCCCC4) [S@](=O)C(C)(C)C)CCO" }, { 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 { 105, 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 { 538297762, 10, -6 } } }, count { heavy-atom 38, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }