PC-Compounds ::= { { id { id cid 70696016 }, 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 }, element { cl, p, p, p, na, na, na, na, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, b, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value 1 }, { aid 6, value 1 }, { aid 7, value 1 }, { aid 8, value 1 }, { aid 16, value -1 }, { aid 18, value -1 }, { aid 19, value -1 }, { aid 36, value -1 } }, radical { { aid 36, type quartet } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 9, 9, 10, 10, 11, 11, 12, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32, 33 }, aid2 { 35, 12, 13, 14, 36, 13, 15, 16, 17, 15, 18, 19, 20, 28, 29, 26, 43, 27, 44, 30, 28, 31, 32, 32, 33, 31, 35, 34, 35, 34, 46, 47, 27, 28, 37, 29, 38, 39, 30, 40, 41, 42, 33, 45, 34 }, order { single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double } }, stereo { tetrahedral { center 2, above 12, top 13, bottom 14, below 36, parity any, type tetrahedral }, tetrahedral { center 26, above 10, top 28, bottom 27, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 11, top 26, bottom 29, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 28, above 9, top 21, bottom 26, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 9, top 27, bottom 30, below 40, 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 }, conformers { { x { { 2, 10, 0 }, { 59134, 10, -4 }, { 62765, 10, -4 }, { 66395, 10, -4 }, { 45829, 10, -4 }, { 70026, 10, -4 }, { 83331, 10, -4 }, { 7607, 10, -3 }, { 52686, 10, -4 }, { 76146, 10, -4 }, { 76183, 10, -4 }, { 62208, 10, -4 }, { 56061, 10, -4 }, { 49618, 10, -4 }, { 69469, 10, -4 }, { 55345, 10, -4 }, { 70185, 10, -4 }, { 63322, 10, -4 }, { 75911, 10, -4 }, { 56879, 10, -4 }, { 55443, 10, -4 }, { 55443, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 68066, 10, -4 }, { 68083, 10, -4 }, { 5855, 10, -3 }, { 58578, 10, -4 }, { 55504, 10, -4 }, { 45981, 10, -4 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 6865, 10, -3 }, { 67085, 10, -4 }, { 73602, 10, -4 }, { 62926, 10, -4 }, { 52456, 10, -4 }, { 51695, 10, -4 }, { 50025, 10, -4 }, { 81814, 10, -4 }, { 81843, 10, -4 }, { 67479, 10, -4 }, { 31951, 10, -4 }, { 4269, 10, -3 } }, y { { -33946, 10, -4 }, { 16239, 10, -4 }, { 33174, 10, -4 }, { 5011, 10, -3 }, { 36805, 10, -4 }, { 67046, 10, -4 }, { 4648, 10, -3 }, { 12608, 10, -4 }, { -18293, 10, -4 }, { -29212, 10, -4 }, { -7456, 10, -4 }, { 6723, 10, -4 }, { 25754, 10, -4 }, { 13165, 10, -4 }, { 40594, 10, -4 }, { 39878, 10, -4 }, { 2647, 10, -3 }, { 59626, 10, -4 }, { 53184, 10, -4 }, { 47036, 10, -4 }, { -35899, 10, -4 }, { -51993, 10, -4 }, { -33946, 10, -4 }, { -48946, 10, -4 }, { -63946, 10, -4 }, { -2332, 10, -3 }, { -1332, 10, -3 }, { -26393, 10, -4 }, { -10213, 10, -4 }, { -697, 10, -4 }, { -38946, 10, -4 }, { -43946, 10, -4 }, { -48946, 10, -4 }, { -53946, 10, -4 }, { -38946, 10, -4 }, { 19312, 10, -4 }, { -29442, 10, -4 }, { -16144, 10, -4 }, { -30785, 10, -4 }, { -9233, 10, -4 }, { 4195, 10, -4 }, { -3598, 10, -4 }, { -267, 10, -2 }, { -9987, 10, -4 }, { -43946, 10, -4 }, { -67046, 10, -4 }, { -67046, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, wedge-down, wedge-down, aromatic, aromatic }, aid1 { 2, 21, 21, 22, 22, 23, 23, 24, 24, 26, 27, 28, 29, 31, 33 }, aid2 { 36, 31, 32, 32, 33, 31, 35, 34, 35, 10, 11, 21, 30, 33, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 822, 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 17 }, { 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 '00000371C273BC330400000000000000000000000001624000002C00 0000000000005801F800011E0210082000081CE1970605F0BF4C1710A0410661648080802D1110 A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C10H14BClN5O12P3.4Na/c11-30(20,28-32(24,25)29-31( 21,22)23)26-1-3-5(18)6(19)9(27-3)17-2-14-4-7(13)15-10(12)16-8(4)17;;;;/h2-3,5- 6,9,18-19H,1H2,(H,24,25)(H2,13,15,16)(H2,21,22,23);;;;/q-1;4*+1/p-3/t3-,5-,6-, 9-,30?;;;;/m1..../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QJFRWUWLHANWFA-YTHFAPLWSA-K" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "623.8989418" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C10H11BClN5Na4O12P3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "624.37" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[B-]P(=O)(OCC1C(C(C(O1)N2C=NC3=C(N=C(N=C32)Cl)N)O)O)OP(=O) ([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[B-]P(=O)(OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C 32)Cl)N)O)O)OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[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 "2021.05.07" }, value fval { 267, 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 "623.8989418" } }, count { heavy-atom 36, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 5, tautomers -1 } } }