PC-Compounds ::= { { id { id cid 55734055 }, 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 }, element { cl, s, s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 3, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 18, 4, 5, 9, 16, 6, 7, 22, 25, 24, 11, 12, 23, 24, 48, 13, 31, 32, 14, 33, 34, 15, 35, 36, 15, 37, 38, 39, 40, 17, 18, 19, 41, 20, 21, 24, 21, 42, 45, 23, 43, 44, 46, 47, 26, 27, 28, 49, 29, 50, 30, 51, 30, 52, 53 }, order { single, double, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 4732, 10, -3 }, { 2732, 10, -3 }, { 66962, 10, -4 }, { 76962, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 3732, 10, -3 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 49272, 10, -4 }, { 75252, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 103312, 10, -4 }, { 103312, 10, -4 } }, y { { 15, 10, -1 }, { 25, 10, -1 }, { -35, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { -4366, 10, -3 }, { -2634, 10, -3 }, { -0, 10, 0 }, { 35, 10, -1 }, { -15, 10, -1 }, { 4, 10, 0 }, { 4, 10, 0 }, { 5, 10, 0 }, { 5, 10, 0 }, { 55, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -5, 10, -1 }, { -3, 10, 0 }, { -2, 10, 0 }, { -5, 10, -1 }, { -4, 10, 0 }, { -5, 10, 0 }, { -35, 10, -1 }, { -55, 10, -1 }, { -4, 10, 0 }, { -5, 10, 0 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { 41077, 10, -4 }, { 34174, 10, -4 }, { 48923, 10, -4 }, { 55826, 10, -4 }, { 55826, 10, -4 }, { 48923, 10, -4 }, { 5975, 10, -3 }, { 5975, 10, -3 }, { 131, 10, -2 }, { -31, 10, -2 }, { -28923, 10, -4 }, { -35826, 10, -4 }, { -112, 10, -2 }, { -21077, 10, -4 }, { -14174, 10, -4 }, { -181, 10, -2 }, { -531, 10, -2 }, { -288, 10, -2 }, { -612, 10, -2 }, { -369, 10, -2 }, { -531, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 16, 17, 18, 19, 20, 25, 25, 26, 27, 28, 29 }, aid2 { 17, 18, 19, 20, 21, 21, 26, 27, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 779, 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 1 }, { 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 '00000371E07B38006400000000000000000000000000000000003C60 80000000000000014000001E06104000000C02C5D824B00182C0000A880221521070C20010240D 100888990806C8082032A19711842108609600A889871888008E04000080000000800800010000 000100000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(benzenesulfonyl)ethyl]-4-chloro-3-(1-piperidylsulfon yl)benzamide" }, { 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 "N-[2-(benzenesulfonyl)ethyl]-4-chloro-3-(1-piperidinylsulf onyl)benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(benzenesulfonyl)ethyl]-4-chloro-3-piperidin-1 -ylsulfonylbenzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(benzenesulfonyl)ethyl]-4-chloro-3-piperidin-1-ylsulf onylbenzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-chloranyl-N-[2-(phenylsulfonyl)ethyl]-3-piperidin-1-ylsu lfonyl-benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-besylethyl)-4-chloro-3-piperidinosulfonyl-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H23ClN2O5S2/c21-18-10-9-16(15-19(18)30(27,28)2 3-12-5-2-6-13-23)20(24)22-11-14-29(25,26)17-7-3-1-4-8-17/h1,3-4,7-10,15H,2,5-6 ,11-14H2,(H,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XEHXEADZSWZMTB-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 { 28, 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 "470.0736919" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H23ClN2O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "471.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)NCCS(=O)(=O)C3=CC=CC =C3)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)NCCS(=O)(=O)C3=CC=CC =C3)Cl" }, { 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 { 117, 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 "470.0736919" } }, count { heavy-atom 30, 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 1, tautomers -1 } } }