PC-Compounds ::= { { id { id cid 71060268 }, 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 }, element { 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, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 30, 31, 31, 32, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37, 37, 37, 38, 38, 39 }, aid2 { 14, 18, 28, 13, 14, 19, 12, 16, 18, 22, 28, 61, 30, 32, 37, 31, 75, 76, 10, 11, 12, 14, 13, 17, 40, 15, 41, 42, 43, 44, 45, 46, 16, 47, 48, 49, 50, 20, 21, 22, 51, 52, 53, 24, 54, 25, 55, 23, 56, 27, 57, 58, 26, 59, 26, 60, 62, 29, 30, 31, 32, 33, 63, 34, 35, 36, 38, 64, 65, 66, 67, 68, 69, 70, 39, 71, 72, 73, 74, 39, 77, 78 }, order { 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, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 12, below 14, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 13, bottom 17, below 40, parity any, type tetrahedral }, tetrahedral { center 22, above 6, top 18, bottom 23, below 56, 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 }, conformers { { x { { 91156, 10, -4 }, { 73368, 10, -4 }, { 68368, 10, -4 }, { 103756, 10, -4 }, { 73368, 10, -4 }, { 53368, 10, -4 }, { 2807, 10, -3 }, { 48368, 10, -4 }, { 88368, 10, -4 }, { 94246, 10, -4 }, { 83368, 10, -4 }, { 83368, 10, -4 }, { 103756, 10, -4 }, { 94246, 10, -4 }, { 73368, 10, -4 }, { 68368, 10, -4 }, { 91156, 10, -4 }, { 68368, 10, -4 }, { 111847, 10, -4 }, { 81374, 10, -4 }, { 97847, 10, -4 }, { 58368, 10, -4 }, { 53368, 10, -4 }, { 78284, 10, -4 }, { 94757, 10, -4 }, { 84975, 10, -4 }, { 43368, 10, -4 }, { 58368, 10, -4 }, { 37532, 10, -4 }, { 37532, 10, -4 }, { 53368, 10, -4 }, { 28027, 10, -4 }, { 39594, 10, -4 }, { 62028, 10, -4 }, { 44708, 10, -4 }, { 20584, 10, -4 }, { 2, 10, 0 }, { 32151, 10, -4 }, { 22646, 10, -4 }, { 9863, 10, -3 }, { 89194, 10, -4 }, { 82291, 10, -4 }, { 82291, 10, -4 }, { 89194, 10, -4 }, { 109923, 10, -4 }, { 105046, 10, -4 }, { 74445, 10, -4 }, { 67542, 10, -4 }, { 63619, 10, -4 }, { 63619, 10, -4 }, { 108202, 10, -4 }, { 116863, 10, -4 }, { 115491, 10, -4 }, { 77226, 10, -4 }, { 103912, 10, -4 }, { 52168, 10, -4 }, { 59194, 10, -4 }, { 52292, 10, -4 }, { 7222, 10, -3 }, { 98906, 10, -4 }, { 47168, 10, -4 }, { 8306, 10, -3 }, { 39458, 10, -4 }, { 45487, 10, -4 }, { 58928, 10, -4 }, { 67398, 10, -4 }, { 65128, 10, -4 }, { 47808, 10, -4 }, { 39338, 10, -4 }, { 41608, 10, -4 }, { 1469, 10, -3 }, { 16338, 10, -4 }, { 14997, 10, -4 }, { 23662, 10, -4 }, { 51468, 10, -4 }, { 42168, 10, -4 }, { 3343, 10, -3 }, { 18031, 10, -4 } }, y { { -7246, 10, -4 }, { -15626, 10, -4 }, { -24287, 10, -4 }, { 5355, 10, -4 }, { 1694, 10, -4 }, { -15626, 10, -4 }, { -3306, 10, -4 }, { -41607, 10, -4 }, { 10354, 10, -4 }, { 18445, 10, -4 }, { 19015, 10, -4 }, { 1694, 10, -4 }, { 15354, 10, -4 }, { 2264, 10, -4 }, { 19015, 10, -4 }, { 10354, 10, -4 }, { 27955, 10, -4 }, { -6966, 10, -4 }, { -523, 10, -4 }, { 30034, 10, -4 }, { 35387, 10, -4 }, { -6966, 10, -4 }, { 1694, 10, -4 }, { 39545, 10, -4 }, { 44897, 10, -4 }, { 46976, 10, -4 }, { 1694, 10, -4 }, { -24287, 10, -4 }, { 9742, 10, -4 }, { -6353, 10, -4 }, { -32947, 10, -4 }, { 6635, 10, -4 }, { 19527, 10, -4 }, { -37947, 10, -4 }, { -27947, 10, -4 }, { 13313, 10, -4 }, { -9212, 10, -4 }, { 26205, 10, -4 }, { 23098, 10, -4 }, { 22829, 10, -4 }, { 21135, 10, -4 }, { 25121, 10, -4 }, { -4412, 10, -4 }, { -426, 10, -4 }, { 14706, 10, -4 }, { 21419, 10, -4 }, { 25121, 10, -4 }, { 21135, 10, -4 }, { 1434, 10, -3 }, { 6369, 10, -4 }, { -5539, 10, -4 }, { -4168, 10, -4 }, { 4493, 10, -4 }, { 25427, 10, -4 }, { 34098, 10, -4 }, { -6966, 10, -4 }, { 3815, 10, -4 }, { 78, 10, -2 }, { 40834, 10, -4 }, { 49505, 10, -4 }, { -15626, 10, -4 }, { 52873, 10, -4 }, { -12246, 10, -4 }, { 21453, 10, -4 }, { -43316, 10, -4 }, { -41047, 10, -4 }, { -32577, 10, -4 }, { -22577, 10, -4 }, { -24847, 10, -4 }, { -33316, 10, -4 }, { 11387, 10, -4 }, { -4208, 10, -4 }, { -12873, 10, -4 }, { -14215, 10, -4 }, { -46976, 10, -4 }, { -41607, 10, -4 }, { 32272, 10, -4 }, { 27239, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 10, 17, 17, 20, 21, 22, 24, 25, 27, 27, 29, 29, 32, 33, 36, 38 }, aid2 { 30, 32, 11, 17, 20, 21, 24, 25, 6, 26, 26, 29, 30, 32, 33, 36, 38, 39, 39 } } } } } }, 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 { 933, 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 "2021.05.07" }, value ival 4 }, { 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 2 }, { 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 6 }, { 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 '00000371F07BB000000000000000000000000000000162C000003C60 8000000000005801F400001E00100000000FA8C19E043EC0F3CC1000A803357754008280203102 2008D8A1B864980860FAC0D1B1942008609600C8C8071C89C08F80000000000200000000000000 040000000000000000'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 "2-amino-2-methyl-N-[(1R)-1-[(1-methylindol-3-yl)methyl]-2- (2-methyl-1-oxo-4-phenyl-2,9-diazaspiro[4.5]decan-9-yl)-2-oxo-ethyl]propanamide" }, { 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 "2-amino-2-methyl-N-[(2R)-3-(1-methyl-3-indolyl)-1-(2-methy l-1-oxo-4-phenyl-2,9-diazaspiro[4.5]decan-9-yl)-1-oxopropan-2-yl]propanamide" }, { 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 "2-amino-2-methyl-N-[(2R)-3-(1-methylindol-3- yl)-1-(2-methyl-1-oxo-4-phenyl-2,9-diazaspiro[4.5]decan-9-yl)-1-oxopropan-2-yl ]propanamide" }, { 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 "2-amino-2-methyl-N-[(2R)-3-(1-methylindol-3-yl)-1-(2-methy l-1-oxo-4-phenyl-2,9-diazaspiro[4.5]decan-9-yl)-1-oxopropan-2-yl]propanamide" }, { 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 "2-azanyl-2-methyl-N-[(2R)-3-(1-methylindol-3-yl)-1-(2-meth yl-1-oxidanylidene-4-phenyl-2,9-diazaspiro[4.5]decan-9-yl)-1-oxidanylidene-pro pan-2-yl]propanamide" }, { 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 "2-amino-N-[(1R)-2-keto-2-(1-keto-2-methyl-4-phenyl-2,9-dia zaspiro[4.5]decan-9-yl)-1-[(1-methylindol-3-yl)methyl]ethyl]-2-methyl-propiona mide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C31H39N5O3/c1-30(2,32)28(38)33-25(17-22-18-34(3)2 6-14-9-8-13-23(22)26)27(37)36-16-10-15-31(20-36)24(19-35(4)29(31)39)21-11-6-5- 7-12-21/h5-9,11-14,18,24-25H,10,15-17,19-20,32H2,1-4H3,(H,33,38)/t24?,25-,31?/ m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LWRJOZAQMNTELU-JXZUBROBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 21, 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 "529.30529012" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H39N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "529.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C(=O)NC(CC1=CN(C2=CC=CC=C21)C)C(=O)N3CCCC4(C3)C(CN(C 4=O)C)C5=CC=CC=C5)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C(=O)N[C@H](CC1=CN(C2=CC=CC=C21)C)C(=O)N3CCCC4(C3)C( CN(C4=O)C)C5=CC=CC=C5)N" }, { 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 { 101, 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 "529.30529012" } }, count { heavy-atom 39, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }