PC-Compounds ::= { { id { id cid 70637686 }, 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 }, element { ca, cl, cl, s, o, n, 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 }, charge { { aid 1, value 2 }, { aid 2, value -1 }, { aid 3, value -1 } } }, bonds { aid1 { 4, 4, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17 }, aid2 { 6, 17, 15, 12, 15, 8, 9, 18, 19, 10, 20, 21, 11, 22, 23, 12, 24, 25, 13, 26, 27, 28, 29, 14, 30, 31, 32, 33, 34, 16, 17, 35, 36 }, order { single, 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, double, single, single } }, 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 }, conformers { { x { { 86271, 10, -4 }, { 94932, 10, -4 }, { 77611, 10, -4 }, { 25691, 10, -4 }, { 0, 10, 0 }, { 17601, 10, -4 }, { 34921, 10, -4 }, { 26261, 10, -4 }, { 34921, 10, -4 }, { 26261, 10, -4 }, { 43582, 10, -4 }, { 17601, 10, -4 }, { 43582, 10, -4 }, { 52242, 10, -4 }, { 9511, 10, -4 }, { 12601, 10, -4 }, { 22601, 10, -4 }, { 41027, 10, -4 }, { 37042, 10, -4 }, { 20155, 10, -4 }, { 2414, 10, -3 }, { 28815, 10, -4 }, { 32801, 10, -4 }, { 32367, 10, -4 }, { 28382, 10, -4 }, { 49687, 10, -4 }, { 45702, 10, -4 }, { 11495, 10, -4 }, { 1548, 10, -3 }, { 37476, 10, -4 }, { 41461, 10, -4 }, { 49142, 10, -4 }, { 57611, 10, -4 }, { 55342, 10, -4 }, { 8956, 10, -4 }, { 26245, 10, -4 } }, y { { 40387, 10, -4 }, { 45387, 10, -4 }, { 45387, 10, -4 }, { 71247, 10, -4 }, { 68157, 10, -4 }, { 65369, 10, -4 }, { 35369, 10, -4 }, { 40369, 10, -4 }, { 25369, 10, -4 }, { 50369, 10, -4 }, { 20369, 10, -4 }, { 55369, 10, -4 }, { 10369, 10, -4 }, { 5369, 10, -4 }, { 71247, 10, -4 }, { 80758, 10, -4 }, { 80758, 10, -4 }, { 34293, 10, -4 }, { 41196, 10, -4 }, { 41446, 10, -4 }, { 34543, 10, -4 }, { 26446, 10, -4 }, { 19543, 10, -4 }, { 49293, 10, -4 }, { 56196, 10, -4 }, { 19293, 10, -4 }, { 26196, 10, -4 }, { 56446, 10, -4 }, { 49543, 10, -4 }, { 11446, 10, -4 }, { 4543, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 10739, 10, -4 }, { 85774, 10, -4 }, { 85774, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 6, 15, 16 }, aid2 { 6, 17, 15, 16, 17 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 204, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07220004600080000000000000000000001000000000000 00000000000000000000001E04004000000800C5C0048200020000008800215210008000000000 000800000800400000020080000400000006008000811080800000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "calcium;2-octylisothiazol-3-one;dichloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "calcium;2-octyl-3-isothiazolone;dichloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "calcium;2-octyl-1,2-thiazol-3-one;dichloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "calcium;2-octyl-1,2-thiazol-3-one;dichloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "calcium;2-octyl-1,2-thiazol-3-one;dichloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "calcium;2-octyl-4-isothiazolin-3-one;dichloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C11H19NOS.Ca.2ClH/c1-2-3-4-5-6-7-9-12-11(13)8-10- 14-12;;;/h8,10H,2-7,9H2,1H3;;2*1H/q;+2;;/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SOPRJSJHGNOHMV-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "323.0190316" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C11H19CaCl2NOS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "324.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCN1C(=O)C=CS1.[Cl-].[Cl-].[Ca+2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCN1C(=O)C=CS1.[Cl-].[Cl-].[Ca+2]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 456, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "323.0190316" } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 4, tautomers -1 } } }