PC-Compounds ::= { { id { id cid 17579278 }, 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 }, element { cl, cl, s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 21, 21, 22, 23, 25, 25, 25, 26, 26, 26 }, aid2 { 23, 24, 4, 5, 8, 18, 19, 25, 20, 26, 10, 11, 22, 24, 12, 15, 27, 13, 28, 29, 14, 16, 14, 30, 31, 17, 32, 33, 34, 19, 35, 20, 36, 21, 22, 20, 23, 37, 38, 24, 39, 40, 41, 42, 43, 44 }, order { single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 12, bottom 15, below 27, 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 }, conformers { { x { { 89942, 10, -4 }, { 107263, 10, -4 }, { 72622, 10, -4 }, { 77622, 10, -4 }, { 67622, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63961, 10, -4 }, { 98602, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 81282, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 89942, 10, -4 }, { 98602, 10, -4 }, { 20038, 10, -4 }, { 20038, 10, -4 }, { 60671, 10, -4 }, { 70067, 10, -4 }, { 66082, 10, -4 }, { 59286, 10, -4 }, { 51316, 10, -4 }, { 49101, 10, -4 }, { 55301, 10, -4 }, { 61501, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 75913, 10, -4 }, { 89942, 10, -4 }, { 13839, 10, -4 }, { 20062, 10, -4 }, { 26238, 10, -4 }, { 26238, 10, -4 }, { 20062, 10, -4 }, { 13839, 10, -4 } }, y { { -30121, 10, -4 }, { -20121, 10, -4 }, { -121, 10, -4 }, { 854, 10, -3 }, { -8781, 10, -4 }, { -362, 10, -4 }, { 20121, 10, -4 }, { 4879, 10, -4 }, { -5121, 10, -4 }, { -121, 10, -4 }, { 14879, 10, -4 }, { 4879, 10, -4 }, { 19879, 10, -4 }, { 14879, 10, -4 }, { -10121, 10, -4 }, { -467, 10, -4 }, { 20226, 10, -4 }, { -5121, 10, -4 }, { 4671, 10, -4 }, { 15087, 10, -4 }, { -15121, 10, -4 }, { -121, 10, -4 }, { -20121, 10, -4 }, { -15121, 10, -4 }, { -10362, 10, -4 }, { 30121, 10, -4 }, { -3221, 10, -4 }, { 13803, 10, -4 }, { 20705, 10, -4 }, { 24629, 10, -4 }, { 24629, 10, -4 }, { -10121, 10, -4 }, { -16321, 10, -4 }, { -10121, 10, -4 }, { -6667, 10, -4 }, { 26426, 10, -4 }, { -18221, 10, -4 }, { 6079, 10, -4 }, { -10386, 10, -4 }, { -16562, 10, -4 }, { -10338, 10, -4 }, { 30097, 10, -4 }, { 36321, 10, -4 }, { 30145, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 12, 12, 14, 16, 17, 18, 18, 19, 21, 23 }, aid2 { 22, 24, 15, 14, 16, 17, 19, 20, 21, 22, 20, 23, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 588, 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 6 }, { 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 4 }, { 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 '00000371E07B38004600000000000000000000000000000000003C58 80000000000000B1C000001E06004000000C2EC1DA263E8792081402A00230674470C288303125 2000DA7C2ECE980D26E2C5B39BC4302A64C011CAE807B0D0B30EA0000100001040004000020000 208000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(5,6-dichloro-3-pyridyl)sulfonyl]-6,7-dimethoxy-1-methy l-3,4-dihydro-1H-isoquinoline" }, { 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 "2-[(5,6-dichloro-3-pyridinyl)sulfonyl]-6,7-dimethoxy-1-met hyl-3,4-dihydro-1H-isoquinoline" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(5,6-dichloropyridin-3-yl)sulfonyl-6,7-dimethoxy-1-methy l-3,4-dihydro-1H-isoquinoline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(5,6-dichloropyridin-3-yl)sulfonyl-6,7-dimethoxy-1-methy l-3,4-dihydro-1H-isoquinoline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[5,6-bis(chloranyl)pyridin-3-yl]sulfonyl-6,7-dimethoxy-1 -methyl-3,4-dihydro-1H-isoquinoline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(5,6-dichloro-3-pyridyl)sulfonyl]-6,7-dimethoxy-1-methy l-3,4-dihydro-1H-isoquinoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H18Cl2N2O4S/c1-10-13-8-16(25-3)15(24-2)6-11(13 )4-5-21(10)26(22,23)12-7-14(18)17(19)20-9-12/h6-10H,4-5H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HDMCBNFAMABHBD-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 35, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "416.0364336" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H18Cl2N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "417.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1C2=CC(=C(C=C2CCN1S(=O)(=O)C3=CC(=C(N=C3)Cl)Cl)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1C2=CC(=C(C=C2CCN1S(=O)(=O)C3=CC(=C(N=C3)Cl)Cl)OC)OC" }, { 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 { 771, 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 "416.0364336" } }, count { heavy-atom 26, 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 1, tautomers -1 } } }