PC-Compounds ::= { { id { id cid 117833 }, 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 }, element { s, na, na, o, 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, 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 }, charge { { aid 2, value 1 }, { aid 3, value 1 }, { aid 7, value -1 }, { aid 10, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 10, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 28, 28 }, aid2 { 7, 8, 9, 24, 25, 27, 21, 27, 29, 29, 21, 22, 46, 14, 15, 30, 31, 16, 32, 33, 17, 34, 35, 18, 36, 37, 19, 38, 39, 20, 40, 41, 21, 42, 43, 23, 44, 45, 25, 47, 48, 28, 49, 26, 29, 50, 53, 54, 27, 51, 52, 55, 56 }, order { single, double, double, single, single, single, double, double, 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, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 24, above 1, top 26, bottom 29, below 50, 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 }, conformers { { x { { 97942, 10, -4 }, { 115263, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 102942, 10, -4 }, { 92942, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 57932, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 14631, 10, -4 }, { 89282, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 14631, 10, -4 }, { 25369, 10, -4 } }, y { { 625, 10, -2 }, { 625, 10, -2 }, { 625, 10, -2 }, { 325, 10, -2 }, { -25, 10, -2 }, { 475, 10, -2 }, { 675, 10, -2 }, { 5384, 10, -3 }, { 7116, 10, -3 }, { 575, 10, -2 }, { 725, 10, -2 }, { 125, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { -425, 10, -2 }, { -125, 10, -2 }, { -475, 10, -2 }, { -25, 10, -2 }, { -575, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { -625, 10, -2 }, { 575, 10, -2 }, { 275, 10, -2 }, { 475, 10, -2 }, { 425, 10, -2 }, { -725, 10, -2 }, { 625, 10, -2 }, { -33326, 10, -4 }, { -26423, 10, -4 }, { -26674, 10, -4 }, { -33577, 10, -4 }, { -11674, 10, -4 }, { -18577, 10, -4 }, { -48326, 10, -4 }, { -41423, 10, -4 }, { -18326, 10, -4 }, { -11423, 10, -4 }, { -41674, 10, -4 }, { -48577, 10, -4 }, { 3326, 10, -4 }, { -3577, 10, -4 }, { -63326, 10, -4 }, { -56423, 10, -4 }, { 156, 10, -2 }, { 11674, 10, -4 }, { 18577, 10, -4 }, { -594, 10, -2 }, { 637, 10, -2 }, { 41674, 10, -4 }, { 48577, 10, -4 }, { 33326, 10, -4 }, { 26423, 10, -4 }, { -756, 10, -2 }, { -756, 10, -2 } }, style { annotation { wavy }, aid1 { 24 }, aid2 { 26 } } } } } }, 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 { 563, 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 8 }, { 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 1 }, { 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 15 }, { 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 '00000371E07A3C304000000000000000000000000000000000000000 00000000000000000000001E04100000000800E5C006800802C00402880021D218704000002000 000800810800080200120081000700000496009000015B88808000000000000000000000000000 000000000000000000'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 "disodium;4-oxo-2-sulfonato-4-[2-(undec-10-enoylamino)ethox y]butanoate" }, { 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 "disodium;4-oxo-4-[2-(1-oxoundec-10-enylamino)ethoxy]-2-sul fonatobutanoate" }, { 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 "disodium;4-oxo-2-sulfonato-4-[2-(undec-10-enoylamino)ethox y]butanoate" }, { 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 "disodium;4-oxo-2-sulfonato-4-[2-(undec-10-enoylamino)ethox y]butanoate" }, { 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 "disodium;4-oxidanylidene-2-sulfonato-4-[2-(undec-10-enoyla mino)ethoxy]butanoate" }, { 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 "disodium;4-keto-2-sulfonato-4-[2-(undec-10-enoylamino)etho xy]butyrate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H29NO8S.2Na/c1-2-3-4-5-6-7-8-9-10-15(19)18-11- 12-26-16(20)13-14(17(21)22)27(23,24)25;;/h2,14H,1,3-13H2,(H,18,19)(H,21,22)(H, 23,24,25);;/q;2*+1/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UJANBUQPBCDVSB-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "451.12527656" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H27NNa2O8S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "451.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C=CCCCCCCCCC(=O)NCCOC(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+]. [Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C=CCCCCCCCCC(=O)NCCOC(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+]. [Na+]" }, { 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 { 161, 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 "451.12527656" } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }