PC-Compounds ::= { { id { id cid 68694045 }, 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 }, element { o, o, o, o, o, o, o, 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, 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, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 23, 23, 25, 25, 26, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 41, 42, 42, 42 }, aid2 { 22, 67, 22, 28, 32, 24, 70, 24, 31, 35, 41, 9, 12, 13, 10, 17, 11, 14, 13, 16, 15, 43, 44, 45, 18, 21, 19, 46, 47, 22, 48, 49, 20, 50, 20, 51, 24, 52, 53, 54, 23, 55, 25, 56, 29, 30, 27, 28, 57, 58, 31, 59, 60, 61, 62, 33, 63, 34, 64, 65, 66, 33, 34, 68, 69, 36, 37, 38, 71, 39, 72, 40, 41, 40, 73, 74, 42, 75, 76, 77 }, order { single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 21, ltop 14, lbottom 55, right 23, rtop 56, rbottom 25, 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 }, conformers { { x { { 114743, 10, -4 }, { 118314, 10, -4 }, { 71962, 10, -4 }, { 127634, 10, -4 }, { 131206, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 98744, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 98744, 10, -4 }, { 101851, 10, -4 }, { 10458, 10, -3 }, { 80622, 10, -4 }, { 111636, 10, -4 }, { 101851, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 114743, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 111636, 10, -4 }, { 71962, 10, -4 }, { 124528, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 95713, 10, -4 }, { 101645, 10, -4 }, { 11078, 10, -3 }, { 117774, 10, -4 }, { 111842, 10, -4 }, { 101645, 10, -4 }, { 95713, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 108604, 10, -4 }, { 114537, 10, -4 }, { 66592, 10, -4 }, { 85991, 10, -4 }, { 66592, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 120809, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 133701, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 } }, y { { -19897, 10, -4 }, { -36845, 10, -4 }, { 15983, 10, -4 }, { -89704, 10, -4 }, { -72756, 10, -4 }, { 50983, 10, -4 }, { 75983, 10, -4 }, { -57064, 10, -4 }, { -54017, 10, -4 }, { -44017, 10, -4 }, { -4097, 10, -3 }, { -6657, 10, -3 }, { -49017, 10, -4 }, { -39017, 10, -4 }, { -68632, 10, -4 }, { -31465, 10, -4 }, { -59017, 10, -4 }, { -44017, 10, -4 }, { -78137, 10, -4 }, { -54017, 10, -4 }, { -29017, 10, -4 }, { -29402, 10, -4 }, { -24017, 10, -4 }, { -80199, 10, -4 }, { -14017, 10, -4 }, { 30983, 10, -4 }, { 35983, 10, -4 }, { 20983, 10, -4 }, { -9017, 10, -4 }, { -9017, 10, -4 }, { 45983, 10, -4 }, { 5983, 10, -4 }, { 983, 10, -4 }, { 983, 10, -4 }, { 60983, 10, -4 }, { 65983, 10, -4 }, { 65983, 10, -4 }, { 75983, 10, -4 }, { 75983, 10, -4 }, { 80983, 10, -4 }, { 80983, 10, -4 }, { 90983, 10, -4 }, { -67443, 10, -4 }, { -72766, 10, -4 }, { -49017, 10, -4 }, { -67758, 10, -4 }, { -62435, 10, -4 }, { -25268, 10, -4 }, { -30591, 10, -4 }, { -65217, 10, -4 }, { -40917, 10, -4 }, { -7901, 10, -3 }, { -84334, 10, -4 }, { -57117, 10, -4 }, { -25917, 10, -4 }, { -27117, 10, -4 }, { 29906, 10, -4 }, { 36809, 10, -4 }, { 3706, 10, -3 }, { 30157, 10, -4 }, { 2206, 10, -3 }, { 15157, 10, -4 }, { -12117, 10, -4 }, { -12117, 10, -4 }, { 44906, 10, -4 }, { 51809, 10, -4 }, { -18619, 10, -4 }, { 4083, 10, -4 }, { 4083, 10, -4 }, { -90983, 10, -4 }, { 62883, 10, -4 }, { 62883, 10, -4 }, { 79083, 10, -4 }, { 87183, 10, -4 }, { 90983, 10, -4 }, { 97183, 10, -4 }, { 90983, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 10, 11, 14, 17, 18, 25, 25, 29, 30, 32, 32, 35, 35, 36, 37, 38, 39 }, aid2 { 9, 13, 10, 17, 11, 14, 13, 18, 20, 20, 29, 30, 33, 34, 33, 34, 36, 37, 38, 39, 40, 40 } } } } } }, 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 { 898, 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 7 }, { 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 2 }, { 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 16 }, { 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 '00000371F07E38000000000000000000000000000001600000003060 C000000000005801F400001E00000800000C0CE19E063ECEF30C1600A803B4F74C008288203522 2008D8213E6CD80C26F2C4B59B867928E4C011C8E987FED9F39EA0000140001200004000028000 240000000000000000'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 "4-[4-[(E)-2-[4-[4-(3-acetylphenoxy)butoxy]phenyl]vinyl]-3- (carboxymethyl)indol-1-yl]butanoic acid" }, { 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 "4-[4-[(E)-2-[4-[4-(3-acetylphenoxy)butoxy]phenyl]ethenyl]- 3-(carboxymethyl)-1-indolyl]butanoic acid" }, { 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 "4-[4-[(E)-2-[4-[4-(3-acetylphenoxy)butoxy]phenyl]et henyl]-3-(carboxymethyl)indol-1-yl]butanoic acid" }, { 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 "4-[4-[(E)-2-[4-[4-(3-acetylphenoxy)butoxy]phenyl]ethenyl]- 3-(carboxymethyl)indol-1-yl]butanoic acid" }, { 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 "4-[4-[(E)-2-[4-[4-(3-ethanoylphenoxy)butoxy]phenyl]ethenyl ]-3-(2-hydroxy-2-oxoethyl)indol-1-yl]butanoic acid" }, { 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 "4-[4-[(E)-2-[4-[4-(3-acetylphenoxy)butoxy]phenyl]vinyl]-3- (carboxymethyl)indol-1-yl]butyric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C34H35NO7/c1-24(36)27-8-4-9-30(21-27)42-20-3-2-19 -41-29-16-13-25(14-17-29)12-15-26-7-5-10-31-34(26)28(22-33(39)40)23-35(31)18-6 -11-32(37)38/h4-5,7-10,12-17,21,23H,2-3,6,11,18-20,22H2,1H3,(H,37,38)(H,39,40) /b15-12+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "TWRKSVNYSRZOKK-NTCAYCPXSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 56, 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 "569.24135246" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C34H35NO7" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "569.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)C1=CC(=CC=C1)OCCCCOC2=CC=C(C=C2)C=CC3=C4C(=CC=C3)N(C =C4CC(=O)O)CCCC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)C1=CC(=CC=C1)OCCCCOC2=CC=C(C=C2)/C=C/C3=C4C(=CC=C3)N (C=C4CC(=O)O)CCCC(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 115, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "569.24135246" } }, count { heavy-atom 42, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }