PC-Compounds ::= { { id { id cid 73667229 }, 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, 78, 79, 80, 81, 82, 83, 84 }, element { sn, sn, sn, sn, 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, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 29, 15, 16, 30, 17, 18, 31, 19, 20, 32, 21, 22, 33, 23, 24, 34, 25, 26, 35, 27, 28, 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, 78, 79, 80, 81, 82, 83, 84 }, order { 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, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 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, 78, 79, 80, 81, 82, 83, 84 }, conformers { { x { { 8807, 10, -3 }, { 8807, 10, -3 }, { 2269, 10, -3 }, { 8807, 10, -3 }, { 79409, 10, -4 }, { 9673, 10, -3 }, { 79409, 10, -4 }, { 9673, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 79409, 10, -4 }, { 9673, 10, -3 }, { 70749, 10, -4 }, { 79409, 10, -4 }, { 10539, 10, -3 }, { 9673, 10, -3 }, { 70749, 10, -4 }, { 79409, 10, -4 }, { 10539, 10, -3 }, { 9673, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 70749, 10, -4 }, { 79409, 10, -4 }, { 10539, 10, -3 }, { 9673, 10, -3 }, { 7404, 10, -3 }, { 9136, 10, -3 }, { 7404, 10, -3 }, { 9673, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 7404, 10, -3 }, { 9136, 10, -3 }, { 73849, 10, -4 }, { 6538, 10, -3 }, { 67649, 10, -4 }, { 73209, 10, -4 }, { 79409, 10, -4 }, { 85609, 10, -4 }, { 10849, 10, -3 }, { 110759, 10, -4 }, { 10229, 10, -3 }, { 9053, 10, -3 }, { 9673, 10, -3 }, { 10293, 10, -3 }, { 73849, 10, -4 }, { 6538, 10, -3 }, { 67649, 10, -4 }, { 73209, 10, -4 }, { 79409, 10, -4 }, { 85609, 10, -4 }, { 10849, 10, -3 }, { 110759, 10, -4 }, { 10229, 10, -3 }, { 9053, 10, -3 }, { 9673, 10, -3 }, { 10293, 10, -3 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 783, 10, -3 }, { 1403, 10, -3 }, { 2023, 10, -3 }, { 4311, 10, -3 }, { 4538, 10, -3 }, { 3691, 10, -3 }, { 2515, 10, -3 }, { 3135, 10, -3 }, { 3755, 10, -3 }, { 73849, 10, -4 }, { 6538, 10, -3 }, { 67649, 10, -4 }, { 73209, 10, -4 }, { 79409, 10, -4 }, { 85609, 10, -4 }, { 10849, 10, -3 }, { 110759, 10, -4 }, { 10229, 10, -3 }, { 9053, 10, -3 }, { 9673, 10, -3 }, { 10293, 10, -3 } }, y { { 67769, 10, -4 }, { 114339, 10, -4 }, { 67769, 10, -4 }, { 212, 10, -2 }, { 62769, 10, -4 }, { 62769, 10, -4 }, { 109339, 10, -4 }, { 109339, 10, -4 }, { 62769, 10, -4 }, { 62769, 10, -4 }, { 162, 10, -2 }, { 162, 10, -2 }, { 67769, 10, -4 }, { 52769, 10, -4 }, { 67769, 10, -4 }, { 52769, 10, -4 }, { 114339, 10, -4 }, { 99339, 10, -4 }, { 114339, 10, -4 }, { 99339, 10, -4 }, { 67769, 10, -4 }, { 52769, 10, -4 }, { 67769, 10, -4 }, { 52769, 10, -4 }, { 212, 10, -2 }, { 62, 10, -2 }, { 212, 10, -2 }, { 62, 10, -2 }, { 59669, 10, -4 }, { 59669, 10, -4 }, { 106239, 10, -4 }, { 115539, 10, -4 }, { 68969, 10, -4 }, { 68969, 10, -4 }, { 131, 10, -2 }, { 131, 10, -2 }, { 73139, 10, -4 }, { 70869, 10, -4 }, { 624, 10, -2 }, { 52769, 10, -4 }, { 46569, 10, -4 }, { 52769, 10, -4 }, { 624, 10, -2 }, { 70869, 10, -4 }, { 73139, 10, -4 }, { 52769, 10, -4 }, { 46569, 10, -4 }, { 52769, 10, -4 }, { 119708, 10, -4 }, { 117439, 10, -4 }, { 108969, 10, -4 }, { 99339, 10, -4 }, { 93139, 10, -4 }, { 99339, 10, -4 }, { 108969, 10, -4 }, { 117439, 10, -4 }, { 119708, 10, -4 }, { 99339, 10, -4 }, { 93139, 10, -4 }, { 99339, 10, -4 }, { 73139, 10, -4 }, { 70869, 10, -4 }, { 624, 10, -2 }, { 52769, 10, -4 }, { 46569, 10, -4 }, { 52769, 10, -4 }, { 624, 10, -2 }, { 70869, 10, -4 }, { 73139, 10, -4 }, { 52769, 10, -4 }, { 46569, 10, -4 }, { 52769, 10, -4 }, { 26569, 10, -4 }, { 243, 10, -2 }, { 15831, 10, -4 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 15831, 10, -4 }, { 243, 10, -2 }, { 26569, 10, -4 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 } } } } } }, 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 { 334, 10, -1 } }, { 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 0 }, { 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 8 }, { 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 '00000371F07800000000000000008000000000000000000000000000 000000000000000000000018000000000008008000000200000000000000000000000000000000 000000000000000000000000000000000000000000000000000000000000000000000000000000 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 "diisopropyltin" }, { 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 "di(propan-2-yl)tin" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "di(propan-2-yl)tin" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "di(propan-2-yl)tin" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "di(propan-2-yl)tin" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "diisopropyltin" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/8C3H7.4Sn/c8*1-3-2;;;;/h8*3H,1-2H3;;;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HSVZRURNJXSEEL-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "818.04596" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H56Sn4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "819.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)[Sn]C(C)C.CC(C)[Sn]C(C)C.CC(C)[Sn]C(C)C.CC(C)[Sn]C(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)[Sn]C(C)C.CC(C)[Sn]C(C)C.CC(C)[Sn]C(C)C.CC(C)[Sn]C(C)C" }, { 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 { 0, 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 "824.04701" } }, count { heavy-atom 28, 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 } } }