PC-Compounds ::= { { id { id cid 24894028 }, 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, 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, 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, 1, 2, 2, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 3, 4, 7, 30, 19, 20, 29, 9, 10, 13, 12, 18, 25, 26, 29, 15, 16, 34, 11, 35, 36, 12, 17, 14, 14, 37, 38, 39, 40, 19, 41, 42, 20, 43, 44, 18, 22, 27, 45, 46, 47, 48, 23, 24, 32, 49, 28, 50, 25, 51, 52, 26, 53, 54, 55, 56, 57, 58, 31, 59, 29, 31, 33, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, order { double, double, single, single, single, single, double, 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, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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 } }, 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 { { 65169, 10, -4 }, { 23127, 10, -4 }, { 55169, 10, -4 }, { 75169, 10, -4 }, { 9076, 10, -3 }, { 43115, 10, -4 }, { 65169, 10, -4 }, { 103676, 10, -4 }, { 36452, 10, -4 }, { 5332, 10, -3 }, { 60169, 10, -4 }, { 57079, 10, -4 }, { 39896, 10, -4 }, { 46925, 10, -4 }, { 39579, 10, -4 }, { 26663, 10, -4 }, { 70169, 10, -4 }, { 7326, 10, -3 }, { 32916, 10, -4 }, { 2, 10, 0 }, { 123255, 10, -4 }, { 77019, 10, -4 }, { 120128, 10, -4 }, { 116592, 10, -4 }, { 110339, 10, -4 }, { 106803, 10, -4 }, { 83414, 10, -4 }, { 87224, 10, -4 }, { 93887, 10, -4 }, { 65169, 10, -4 }, { 90443, 10, -4 }, { 133044, 10, -4 }, { 56509, 10, -4 }, { 34513, 10, -4 }, { 51056, 10, -4 }, { 58619, 10, -4 }, { 36104, 10, -4 }, { 34414, 10, -4 }, { 49321, 10, -4 }, { 41701, 10, -4 }, { 43415, 10, -4 }, { 45042, 10, -4 }, { 28963, 10, -4 }, { 21392, 10, -4 }, { 30616, 10, -4 }, { 38187, 10, -4 }, { 16164, 10, -4 }, { 14537, 10, -4 }, { 125194, 10, -4 }, { 75035, 10, -4 }, { 120321, 10, -4 }, { 126265, 10, -4 }, { 121863, 10, -4 }, { 114292, 10, -4 }, { 105068, 10, -4 }, { 112639, 10, -4 }, { 106611, 10, -4 }, { 100667, 10, -4 }, { 85261, 10, -4 }, { 71275, 10, -4 }, { 6729, 10, -3 }, { 96502, 10, -4 }, { 13431, 10, -3 }, { 139114, 10, -4 }, { 131779, 10, -4 }, { 59609, 10, -4 }, { 5114, 10, -3 }, { 53409, 10, -4 } }, y { { 20281, 10, -4 }, { -33239, 10, -4 }, { 20281, 10, -4 }, { 20281, 10, -4 }, { -27824, 10, -4 }, { -10868, 10, -4 }, { 10281, 10, -4 }, { -16284, 10, -4 }, { -18325, 10, -4 }, { -12955, 10, -4 }, { -5108, 10, -4 }, { 4403, 10, -4 }, { -961, 10, -4 }, { 6725, 10, -4 }, { -27824, 10, -4 }, { -16284, 10, -4 }, { -5108, 10, -4 }, { 4403, 10, -4 }, { -35281, 10, -4 }, { -23741, 10, -4 }, { -12201, 10, -4 }, { -12955, 10, -4 }, { -217, 10, -2 }, { -4744, 10, -4 }, { -23741, 10, -4 }, { -6785, 10, -4 }, { 6725, 10, -4 }, { -10868, 10, -4 }, { -18325, 10, -4 }, { 30281, 10, -4 }, { -961, 10, -4 }, { -10159, 10, -4 }, { 35281, 10, -4 }, { -12436, 10, -4 }, { -18727, 10, -4 }, { -16173, 10, -4 }, { 3944, 10, -4 }, { -3858, 10, -4 }, { 12444, 10, -4 }, { 10065, 10, -4 }, { -32695, 10, -4 }, { -24892, 10, -4 }, { -10526, 10, -4 }, { -13018, 10, -4 }, { -41038, 10, -4 }, { -38546, 10, -4 }, { -1887, 10, -3 }, { -26673, 10, -4 }, { -6312, 10, -4 }, { -18829, 10, -4 }, { -27896, 10, -4 }, { -22586, 10, -4 }, { -1478, 10, -4 }, { 1014, 10, -4 }, { -27006, 10, -4 }, { -29498, 10, -4 }, { -588, 10, -4 }, { -5899, 10, -4 }, { 12644, 10, -4 }, { 29204, 10, -4 }, { 36107, 10, -4 }, { 351, 10, -4 }, { -16229, 10, -4 }, { -8894, 10, -4 }, { -409, 10, -3 }, { 4065, 10, -3 }, { 38381, 10, -4 }, { 29912, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 11, 11, 17, 17, 18, 22, 27, 28 }, aid2 { 12, 18, 12, 17, 18, 22, 27, 28, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 801, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371F07B38004000000000000000000000000001600000003C58 9100000000005801F000001E04004000000D28E5DE06B2C0F3081402A80325725470C280202502 200898213864D80820F2C0D591862108668600C8C9879889C09E88000200000200001000040000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5-ethylsulfonyl-2-tetrahydropyran-4-yl-3,4-dihydro-1H-pyr ido[4,3-b]indol-8-yl)-(4-methyl-1-piperidyl)methanone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[5-ethylsulfonyl-2-(4-oxanyl)-3,4-dihydro-1H-pyrido[4,3-b] indol-8-yl]-(4-methyl-1-piperidinyl)methanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrid o[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b ]indol-8-yl]-(4-methylpiperidin-1-yl)methanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b ]indol-8-yl]-(4-methylpiperidin-1-yl)methanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5-esyl-2-tetrahydropyran-4-yl-3,4-dihydro-1H-pyrid[4,3-b] indol-8-yl)-(4-methylpiperidino)methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H35N3O4S/c1-3-33(30,31)28-23-5-4-19(25(29)26-1 1-6-18(2)7-12-26)16-21(23)22-17-27(13-8-24(22)28)20-9-14-32-15-10-20/h4-5,16,1 8,20H,3,6-15,17H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UCMNIYFDRVBMFV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 31, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "473.23482778" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H35N3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "473.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCS(=O)(=O)N1C2=C(CN(CC2)C3CCOCC3)C4=C1C=CC(=C4)C(=O)N5CCC (CC5)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCS(=O)(=O)N1C2=C(CN(CC2)C3CCOCC3)C4=C1C=CC(=C4)C(=O)N5CCC (CC5)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 802, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "473.23482778" } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }