PC-Compounds ::= { { id { id cid 71489533 }, 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 }, element { o, o, 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, 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, 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, 13, 13, 13, 15, 15, 16, 16, 16, 17, 18, 19, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 25, 25, 26, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33 }, aid2 { 14, 24, 61, 20, 24, 34, 64, 10, 20, 41, 13, 14, 42, 17, 18, 46, 23, 57, 58, 11, 14, 35, 12, 36, 37, 15, 18, 16, 24, 38, 17, 21, 19, 39, 40, 25, 43, 23, 44, 45, 22, 27, 47, 26, 48, 49, 50, 51, 28, 52, 29, 53, 54, 28, 55, 56, 30, 31, 32, 59, 33, 60, 34, 62, 34, 63 }, order { double, single, single, double, double, 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, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 6, top 11, bottom 14, below 35, parity any, type tetrahedral }, tetrahedral { center 13, above 7, top 16, bottom 24, below 38, parity any, 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 }, conformers { { x { { 72566, 10, -4 }, { 55637, 10, -4 }, { 79244, 10, -4 }, { 42746, 10, -4 }, { 119315, 10, -4 }, { 66353, 10, -4 }, { 56103, 10, -4 }, { 46783, 10, -4 }, { 84993, 10, -4 }, { 59674, 10, -4 }, { 49889, 10, -4 }, { 46783, 10, -4 }, { 59209, 10, -4 }, { 62781, 10, -4 }, { 3732, 10, -3 }, { 68994, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 72101, 10, -4 }, { 76138, 10, -4 }, { 2866, 10, -3 }, { 82816, 10, -4 }, { 81886, 10, -4 }, { 52531, 10, -4 }, { 2866, 10, -3 }, { 92601, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 9928, 10, -3 }, { 109065, 10, -4 }, { 96173, 10, -4 }, { 115743, 10, -4 }, { 102852, 10, -4 }, { 112637, 10, -4 }, { 57748, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 6335, 10, -3 }, { 692, 10, -2 }, { 75132, 10, -4 }, { 64427, 10, -4 }, { 50036, 10, -4 }, { 58819, 10, -4 }, { 71895, 10, -4 }, { 65963, 10, -4 }, { 48709, 10, -4 }, { 2866, 10, -3 }, { 77553, 10, -4 }, { 85129, 10, -4 }, { 82092, 10, -4 }, { 88024, 10, -4 }, { 2866, 10, -3 }, { 97865, 10, -4 }, { 90289, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 91059, 10, -4 }, { 80852, 10, -4 }, { 110991, 10, -4 }, { 90106, 10, -4 }, { 51497, 10, -4 }, { 12181, 10, -3 }, { 100926, 10, -4 }, { 125382, 10, -4 } }, y { { 4733, 10, -4 }, { 36567, 10, -4 }, { -271, 10, -3 }, { 25, 10, -1 }, { -47368, 10, -4 }, { -14278, 10, -4 }, { 10114, 10, -4 }, { -34497, 10, -4 }, { 42754, 10, -4 }, { -6835, 10, -4 }, { -8897, 10, -4 }, { -18402, 10, -4 }, { 19619, 10, -4 }, { 2671, 10, -4 }, { -21449, 10, -4 }, { 21681, 10, -4 }, { -31449, 10, -4 }, { -26449, 10, -4 }, { 31186, 10, -4 }, { -12215, 10, -4 }, { -16449, 10, -4 }, { -19658, 10, -4 }, { 33248, 10, -4 }, { 27062, 10, -4 }, { -36449, 10, -4 }, { -17596, 10, -4 }, { -21449, 10, -4 }, { -31449, 10, -4 }, { -25039, 10, -4 }, { -22977, 10, -4 }, { -34544, 10, -4 }, { -3042, 10, -3 }, { -41988, 10, -4 }, { -39925, 10, -4 }, { -12728, 10, -4 }, { -27, 10, -2 }, { -8023, 10, -4 }, { 15004, 10, -4 }, { 15484, 10, -4 }, { 20808, 10, -4 }, { -20171, 10, -4 }, { 8835, 10, -4 }, { -26449, 10, -4 }, { 37383, 10, -4 }, { 3206, 10, -3 }, { -4039, 10, -3 }, { -10249, 10, -4 }, { -22935, 10, -4 }, { -25411, 10, -4 }, { 27052, 10, -4 }, { 32375, 10, -4 }, { -42649, 10, -4 }, { -1432, 10, -3 }, { -11844, 10, -4 }, { -18349, 10, -4 }, { -34549, 10, -4 }, { 44032, 10, -4 }, { 47368, 10, -4 }, { -17084, 10, -4 }, { -35823, 10, -4 }, { 41182, 10, -4 }, { -29141, 10, -4 }, { -47881, 10, -4 }, { -4609, 10, -3 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 10, 12, 12, 13, 15, 15, 17, 21, 25, 27, 29, 29, 30, 31, 32, 33 }, aid2 { 17, 18, 11, 15, 18, 16, 17, 21, 25, 27, 28, 28, 30, 31, 32, 33, 34, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 682, 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 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 6 }, { 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 12 }, { 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 '00000371E07BB8000000000000000000000000000001600000003060 0000000000005801F400001E00100800000C2CC19E043CCEF2C99200A80335F75C008280203122 2008D9A1BE6C980A66F2C291B394700864D611D8D80798D9E08EA0000000000200004000000000 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 "5-amino-2-[[2-[3-(4-hydroxyphenyl)propanoylamino]-3-(1H-in dol-3-yl)propanoyl]amino]pentanoic acid" }, { 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 "5-amino-2-[[2-[[3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-( 1H-indol-3-yl)-1-oxopropyl]amino]pentanoic acid" }, { 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 "5-amino-2-[[2-[3-(4-hydroxyphenyl)propanoylamino]-3-(1H -indol-3-yl)propanoyl]amino]pentanoic acid" }, { 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 "5-amino-2-[[2-[3-(4-hydroxyphenyl)propanoylamino]-3-(1H-in dol-3-yl)propanoyl]amino]pentanoic acid" }, { 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 "5-azanyl-2-[[2-[3-(4-hydroxyphenyl)propanoylamino]-3-(1H-i ndol-3-yl)propanoyl]amino]pentanoic acid" }, { 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 "5-amino-2-[[2-[3-(4-hydroxyphenyl)propanoylamino]-3-(1H-in dol-3-yl)propanoyl]amino]valeric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H30N4O5/c26-13-3-6-21(25(33)34)29-24(32)22(14- 17-15-27-20-5-2-1-4-19(17)20)28-23(31)12-9-16-7-10-18(30)11-8-16/h1-2,4-5,7-8, 10-11,15,21-22,27,30H,3,6,9,12-14,26H2,(H,28,31)(H,29,32)(H,33,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XYIFYFXAOUJKEY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -12, 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 "466.22162007" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H30N4O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "466.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CCCN)C(=O)O)NC(=O)CCC3=CC= C(C=C3)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CCCN)C(=O)O)NC(=O)CCC3=CC= C(C=C3)O" }, { 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 { 158, 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 "466.22162007" } }, count { heavy-atom 34, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }