PC-Compounds ::= { { id { id cid 20945410 }, 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 }, element { cl, s, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 32, 3, 4, 6, 10, 23, 11, 12, 16, 17, 23, 13, 14, 24, 18, 22, 27, 15, 18, 13, 33, 34, 14, 35, 36, 37, 38, 39, 40, 22, 23, 19, 41, 42, 20, 43, 44, 25, 21, 45, 46, 21, 47, 48, 49, 50, 26, 28, 29, 51, 52, 53, 54, 55, 56, 57, 58, 59, 30, 60, 31, 61, 32, 62, 32, 63 }, order { single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 61974, 10, -4 }, { 61974, 10, -4 }, { 51974, 10, -4 }, { 71974, 10, -4 }, { 42294, 10, -4 }, { 61974, 10, -4 }, { 36942, 10, -4 }, { 61974, 10, -4 }, { 66974, 10, -4 }, { 61974, 10, -4 }, { 53314, 10, -4 }, { 70634, 10, -4 }, { 53314, 10, -4 }, { 70634, 10, -4 }, { 53884, 10, -4 }, { 27431, 10, -4 }, { 39021, 10, -4 }, { 70064, 10, -4 }, { 2, 10, 0 }, { 3159, 10, -3 }, { 22079, 10, -4 }, { 56974, 10, -4 }, { 44374, 10, -4 }, { 61974, 10, -4 }, { 79575, 10, -4 }, { 51096, 10, -4 }, { 72852, 10, -4 }, { 70634, 10, -4 }, { 53314, 10, -4 }, { 70634, 10, -4 }, { 53314, 10, -4 }, { 61974, 10, -4 }, { 47208, 10, -4 }, { 51193, 10, -4 }, { 72755, 10, -4 }, { 7674, 10, -3 }, { 51193, 10, -4 }, { 47208, 10, -4 }, { 7674, 10, -3 }, { 72755, 10, -4 }, { 30342, 10, -4 }, { 22546, 10, -4 }, { 42307, 10, -4 }, { 4477, 10, -3 }, { 16714, 10, -4 }, { 14252, 10, -4 }, { 28679, 10, -4 }, { 36475, 10, -4 }, { 15883, 10, -4 }, { 21216, 10, -4 }, { 81491, 10, -4 }, { 85472, 10, -4 }, { 77659, 10, -4 }, { 4608, 10, -3 }, { 47452, 10, -4 }, { 56112, 10, -4 }, { 67836, 10, -4 }, { 76496, 10, -4 }, { 77868, 10, -4 }, { 76004, 10, -4 }, { 47945, 10, -4 }, { 76004, 10, -4 }, { 47945, 10, -4 } }, y { { 52976, 10, -4 }, { -17024, 10, -4 }, { -17024, 10, -4 }, { -17024, 10, -4 }, { -2003, 10, -3 }, { -7024, 10, -4 }, { -36503, 10, -4 }, { 12976, 10, -4 }, { -42412, 10, -4 }, { -27024, 10, -4 }, { -2024, 10, -4 }, { -2024, 10, -4 }, { 7976, 10, -4 }, { 7976, 10, -4 }, { -32902, 10, -4 }, { -33413, 10, -4 }, { -46285, 10, -4 }, { -32902, 10, -4 }, { -40104, 10, -4 }, { -52976, 10, -4 }, { -49886, 10, -4 }, { -42412, 10, -4 }, { -29812, 10, -4 }, { 22976, 10, -4 }, { -29812, 10, -4 }, { -50503, 10, -4 }, { -50503, 10, -4 }, { 27976, 10, -4 }, { 27976, 10, -4 }, { 37976, 10, -4 }, { 37976, 10, -4 }, { 42976, 10, -4 }, { -947, 10, -4 }, { -785, 10, -3 }, { -785, 10, -3 }, { -947, 10, -4 }, { 13802, 10, -4 }, { 6899, 10, -4 }, { 6899, 10, -4 }, { 13802, 10, -4 }, { -27939, 10, -4 }, { -29596, 10, -4 }, { -51542, 10, -4 }, { -43962, 10, -4 }, { -34846, 10, -4 }, { -42427, 10, -4 }, { -5845, 10, -3 }, { -56793, 10, -4 }, { -50102, 10, -4 }, { -56025, 10, -4 }, { -35708, 10, -4 }, { -27896, 10, -4 }, { -23915, 10, -4 }, { -46858, 10, -4 }, { -55519, 10, -4 }, { -54147, 10, -4 }, { -54147, 10, -4 }, { -55519, 10, -4 }, { -46858, 10, -4 }, { 24876, 10, -4 }, { 24876, 10, -4 }, { 41076, 10, -4 }, { 41076, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 15, 24, 24, 28, 29, 30, 31 }, aid2 { 18, 22, 15, 18, 22, 28, 29, 30, 31, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 754, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07BB0004400000000000000000000000001600000003C58 8000000000000001C000001E06004000000C0AC1DE2432C1930C1002A80325725470C280302507 2008D8353866D808607AC1D79194218C608600C8C9471C00000E00004000000000000000800000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,2,5-trimet hyl-pyrrol-3-yl]-(1-piperidyl)methanone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[4-[[4-(4-chlorophenyl)-1-piperazinyl]sulfonyl]-1,2,5-trim ethyl-3-pyrrolyl]-(1-piperidinyl)methanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,2,5-trimet hylpyrrol-3-yl]-piperidin-1-ylmethanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,2,5-trimet hylpyrrol-3-yl]-piperidin-1-ylmethanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,2,5-trimet hyl-pyrrol-3-yl]-piperidin-1-yl-methanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[4-[4-(4-chlorophenyl)piperazino]sulfonyl-1,2,5-trimethyl- pyrrol-3-yl]-piperidino-methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H31ClN4O3S/c1-17-21(23(29)27-11-5-4-6-12-27)22 (18(2)25(17)3)32(30,31)28-15-13-26(14-16-28)20-9-7-19(24)8-10-20/h7-10H,4-6,11 -16H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WEZHHVJGVBWUCD-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 31, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "478.1805397" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H31ClN4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "479.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C(=C(N1C)C)S(=O)(=O)N2CCN(CC2)C3=CC=C(C=C3)Cl)C(=O)N 4CCCCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C(=C(N1C)C)S(=O)(=O)N2CCN(CC2)C3=CC=C(C=C3)Cl)C(=O)N 4CCCCC4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 742, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "478.1805397" } }, count { heavy-atom 32, 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 } } }