PC-Compounds ::= { { id { id cid 54661088 }, 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 }, element { o, o, 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, 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, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35, 35 }, aid2 { 17, 53, 18, 19, 21, 34, 35, 11, 13, 19, 15, 16, 21, 19, 22, 46, 18, 29, 47, 31, 32, 33, 12, 15, 36, 14, 17, 37, 14, 16, 38, 18, 39, 40, 41, 20, 42, 43, 25, 44, 26, 23, 24, 45, 27, 48, 49, 28, 50, 51, 26, 52, 54, 28, 55, 56, 57, 58, 30, 59, 60, 31, 61, 62, 63, 64, 34, 65, 66, 35, 67, 68, 69, 70, 71, 72 }, order { single, single, double, double, 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, 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, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 6, top 15, bottom 12, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 14, bottom 17, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 6, top 14, bottom 16, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 12, top 18, bottom 13, below 39, 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 }, conformers { { x { { 47215, 10, -4 }, { 67124, 10, -4 }, { 100891, 10, -4 }, { 119271, 10, -4 }, { 2124, 10, -4 }, { 85891, 10, -4 }, { 101614, 10, -4 }, { 85891, 10, -4 }, { 52124, 10, -4 }, { 22124, 10, -4 }, { 78525, 10, -4 }, { 64536, 10, -4 }, { 81113, 10, -4 }, { 67124, 10, -4 }, { 98858, 10, -4 }, { 93324, 10, -4 }, { 55876, 10, -4 }, { 62124, 10, -4 }, { 90891, 10, -4 }, { 9389, 10, -3 }, { 111045, 10, -4 }, { 90891, 10, -4 }, { 86824, 10, -4 }, { 100837, 10, -4 }, { 103217, 10, -4 }, { 111852, 10, -4 }, { 94255, 10, -4 }, { 102916, 10, -4 }, { 47124, 10, -4 }, { 37124, 10, -4 }, { 32124, 10, -4 }, { 17124, 10, -4 }, { 17124, 10, -4 }, { 7124, 10, -4 }, { 7124, 10, -4 }, { 76325, 10, -4 }, { 59617, 10, -4 }, { 83313, 10, -4 }, { 71109, 10, -4 }, { 98908, 10, -4 }, { 105001, 10, -4 }, { 5189, 10, -3 }, { 59861, 10, -4 }, { 8871, 10, -3 }, { 847, 10, -2 }, { 79691, 10, -4 }, { 49024, 10, -4 }, { 81455, 10, -4 }, { 8318, 10, -3 }, { 107003, 10, -4 }, { 100837, 10, -4 }, { 103625, 10, -4 }, { 41846, 10, -4 }, { 117435, 10, -4 }, { 89648, 10, -4 }, { 979, 10, -2 }, { 105437, 10, -4 }, { 108812, 10, -4 }, { 5295, 10, -3 }, { 46047, 10, -4 }, { 31298, 10, -4 }, { 38201, 10, -4 }, { 3795, 10, -3 }, { 31047, 10, -4 }, { 16047, 10, -4 }, { 2295, 10, -3 }, { 2295, 10, -3 }, { 16047, 10, -4 }, { 1298, 10, -4 }, { 8201, 10, -4 }, { 8201, 10, -4 }, { 1298, 10, -4 } }, y { { -6211, 10, -4 }, { -33191, 10, -4 }, { 17364, 10, -4 }, { -1258, 10, -3 }, { -41851, 10, -4 }, { 8704, 10, -4 }, { -13846, 10, -4 }, { 26024, 10, -4 }, { -2453, 10, -3 }, { -41851, 10, -4 }, { -1123, 10, -4 }, { -6211, 10, -4 }, { -10782, 10, -4 }, { -1587, 10, -3 }, { -4234, 10, -4 }, { -19438, 10, -4 }, { -1211, 10, -4 }, { -2453, 10, -3 }, { 17364, 10, -4 }, { -29839, 10, -4 }, { -18268, 10, -4 }, { 34684, 10, -4 }, { 4382, 10, -3 }, { 3573, 10, -3 }, { -34478, 10, -4 }, { -28653, 10, -4 }, { 50511, 10, -4 }, { 45511, 10, -4 }, { -33191, 10, -4 }, { -33191, 10, -4 }, { -41851, 10, -4 }, { -33191, 10, -4 }, { -50511, 10, -4 }, { -33191, 10, -4 }, { -50511, 10, -4 }, { 7088, 10, -4 }, { -9985, 10, -4 }, { -18992, 10, -4 }, { -2062, 10, -3 }, { 1966, 10, -4 }, { -3396, 10, -4 }, { 3539, 10, -4 }, { 3539, 10, -4 }, { -33247, 10, -4 }, { 35009, 10, -4 }, { 26024, 10, -4 }, { -19161, 10, -4 }, { 4072, 10, -3 }, { 48836, 10, -4 }, { 35082, 10, -4 }, { 2953, 10, -3 }, { -40664, 10, -4 }, { -3111, 10, -4 }, { -31349, 10, -4 }, { 5466, 10, -3 }, { 55527, 10, -4 }, { 51175, 10, -4 }, { 43595, 10, -4 }, { -35311, 10, -4 }, { -39296, 10, -4 }, { -3107, 10, -3 }, { -27085, 10, -4 }, { -43971, 10, -4 }, { -47957, 10, -4 }, { -27085, 10, -4 }, { -3107, 10, -3 }, { -52632, 10, -4 }, { -56617, 10, -4 }, { -3107, 10, -3 }, { -27085, 10, -4 }, { -56617, 10, -4 }, { -52632, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-up, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 11, 12, 13, 14, 16, 20, 21, 25 }, aid2 { 16, 21, 36, 17, 38, 18, 20, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 88, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { 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 "2021.05.07" }, value binary '00000371F07BB8000000000000000000000000000001E20000002C58 80000580000000800000001E00100800000D28E18006010003C006008800255250008000002002 000808810800488A501A00C1001740000E9602988183BE11020E80000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1S,9R,10R,11R)-N12-cyclopentyl-10-(hydroxymethyl)-N11-(3- morpholinopropyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-d icarboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1S,9R,10R,11R)-N12-cyclopentyl-10-(hydroxymethyl)-N11-[3- (4-morpholinyl)propyl]-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11 ,12-dicarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1S,9R,10R,11R)-12-N-cy clopentyl-10-(hydroxymethyl)-11-N-(3-morpholin-4-ylpropyl)-6-oxo-7,12-d iazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1S,9R,10R,11R)-12-N-cyclopentyl-10-(hydroxymethyl)-11-N-( 3-morpholin-4-ylpropyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-1 1,12-dicarboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1S,9R,10R,11R)-N12-cyclopentyl-10-(hydroxymethyl)-N11-(3- morpholin-4-ylpropyl)-6-oxidanylidene-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4 -diene-11,12-dicarboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1S,9R,10R,11R)-N '-cyclopentyl-6-keto-10-methylol-N-(3-morpholinopropyl)-7,12-diazatricyclo[7.2 .1.02,7]dodeca-2,4-diene-11,12-dicarboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H37N5O5/c31-16-18-20-15-29-19(7-3-8-21(29)32)2 3(30(20)25(34)27-17-5-1-2-6-17)22(18)24(33)26-9-4-10-28-11-13-35-14-12-28/h3,7 -8,17-18,20,22-23,31H,1-2,4-6,9-16H2,(H,26,33)(H,27,34)/t18-,20-,22+,23+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RTKWEIPARALZJI-NEKRIBJYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -7, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "487.27946930" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H37N5O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "487.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(C1)NC(=O)N2C3CN4C(=O)C=CC=C4C2C(C3CO)C(=O)NCCCN5CCOC C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(C1)NC(=O)N2[C@H]3CN4C(=O)C=CC=C4[C@@H]2[C@@H]([C@H]3 CO)C(=O)NCCCN5CCOCC5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 114, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "487.27946930" } }, count { heavy-atom 35, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }