PC-Compounds ::= { { id { id cid 56143236 }, 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 }, 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, 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 } }, 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, 20, 20, 21, 21, 22, 22, 23, 23, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 18, 4, 5, 9, 16, 6, 7, 21, 26, 25, 11, 12, 22, 25, 51, 13, 32, 33, 14, 34, 35, 15, 36, 37, 15, 38, 39, 40, 41, 17, 18, 19, 42, 23, 24, 25, 21, 22, 43, 44, 45, 46, 47, 48, 24, 49, 50, 27, 28, 29, 52, 30, 53, 31, 54, 31, 55, 56 }, 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, single, single, single, single, single, single, single, single, double, 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, 54, 55, 56 }, conformers { { x { { 2, 10, 0 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 4732, 10, -3 }, { 2732, 10, -3 }, { 81962, 10, -4 }, { 61962, 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 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 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 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 49272, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 71962, 10, -4 } }, y { { 25, 10, -1 }, { 35, 10, -1 }, { -35, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { -35, 10, -1 }, { -35, 10, -1 }, { 1, 10, 0 }, { 45, 10, -1 }, { -5, 10, -1 }, { 5, 10, 0 }, { 5, 10, 0 }, { 6, 10, 0 }, { 6, 10, 0 }, { 65, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { 1, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { -1, 10, 0 }, { 1, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { -45, 10, -1 }, { -5, 10, 0 }, { -5, 10, 0 }, { -6, 10, 0 }, { -6, 10, 0 }, { -65, 10, -1 }, { 44174, 10, -4 }, { 51077, 10, -4 }, { 51077, 10, -4 }, { 44174, 10, -4 }, { 58923, 10, -4 }, { 65826, 10, -4 }, { 65826, 10, -4 }, { 58923, 10, -4 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { 231, 10, -2 }, { -18923, 10, -4 }, { -25826, 10, -4 }, { -26077, 10, -4 }, { -19174, 10, -4 }, { -11077, 10, -4 }, { -4174, 10, -4 }, { 69, 10, -2 }, { -12, 10, -2 }, { -81, 10, -2 }, { -469, 10, -2 }, { -469, 10, -2 }, { -631, 10, -2 }, { -631, 10, -2 }, { -712, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 16, 17, 18, 19, 23, 26, 26, 27, 28, 29, 30 }, aid2 { 17, 18, 19, 23, 24, 24, 27, 28, 29, 30, 31, 31 } } } } } }, 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 { 795, 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 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 '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-[3-(benzenesulfonyl)propyl]-4-chloro-3-(1-piperidylsulfo nyl)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-[3-(benzenesulfonyl)propyl]-4-chloro-3-(1-piperidinylsul fonyl)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-[3-(benzenesulfonyl)propyl]-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-[3-(benzenesulfonyl)propyl]-4-chloro-3-piperidin-1-ylsul fonylbenzamide" }, { 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-[3-(phenylsulfonyl)propyl]-3-piperidin-1-yls ulfonyl-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-(3-besylpropyl)-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/C21H25ClN2O5S2/c22-19-11-10-17(16-20(19)31(28,29) 24-13-5-2-6-14-24)21(25)23-12-7-15-30(26,27)18-8-3-1-4-9-18/h1,3-4,8-11,16H,2, 5-7,12-15H2,(H,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MMXAJZILQLMAMX-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 { 31, 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 "484.0893419" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H25ClN2O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "485.0" }, { 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)NCCCS(=O)(=O)C3=CC=C C=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)NCCCS(=O)(=O)C3=CC=C C=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 "484.0893419" } }, count { heavy-atom 31, 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 } } }