PC-Compounds ::= { { id { id cid 5212 }, 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 { s, o, o, o, o, n, n, 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, 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, 1, 1, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 24, 25, 26, 27, 27, 27, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 2, 3, 6, 16, 23, 32, 28, 12, 13, 14, 15, 17, 21, 22, 48, 10, 26, 30, 25, 21, 28, 14, 34, 35, 15, 36, 37, 38, 39, 40, 41, 18, 20, 42, 43, 44, 19, 45, 21, 23, 24, 46, 25, 26, 24, 47, 27, 28, 29, 49, 50, 31, 51, 52, 53, 54, 55, 56, 57, 58, 33, 59, 60, 61, 62, 63 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, 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, 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 { { 54641, 10, -4 }, { 49641, 10, -4 }, { 59641, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 116065, 10, -4 }, { 121901, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 116065, 10, -4 }, { 106603, 10, -4 }, { 119171, 10, -4 }, { 97942, 10, -4 }, { 128956, 10, -4 }, { 119171, 10, -4 }, { 132063, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 118966, 10, -4 }, { 113033, 10, -4 }, { 129162, 10, -4 }, { 135095, 10, -4 }, { 113278, 10, -4 }, { 121097, 10, -4 }, { 125065, 10, -4 }, { 137956, 10, -4 }, { 133989, 10, -4 }, { 12617, 10, -3 }, { 87162, 10, -4 }, { 83176, 10, -4 }, { 101042, 10, -4 }, { 103312, 10, -4 }, { 94842, 10, -4 } }, y { { -5, 10, -1 }, { 366, 10, -3 }, { -1366, 10, -3 }, { 15, 10, -1 }, { -3, 10, 0 }, { -1, 10, 0 }, { -2, 10, 0 }, { 0, 10, 0 }, { -18047, 10, -4 }, { -1, 10, 0 }, { -15, 10, -1 }, { -5, 10, -1 }, { -2, 10, 0 }, { -1, 10, 0 }, { -25, 10, -1 }, { -0, 10, 0 }, { -25, 10, -1 }, { -5, 10, -1 }, { -0, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { 15, 10, -1 }, { -1953, 10, -4 }, { -15, 10, -1 }, { 7553, 10, -4 }, { -2, 10, 0 }, { 9615, 10, -4 }, { -27553, 10, -4 }, { 1912, 10, -3 }, { 25, 10, -1 }, { 3, 10, 0 }, { -251, 10, -4 }, { -251, 10, -4 }, { -25826, 10, -4 }, { -18923, 10, -4 }, { -4174, 10, -4 }, { -11077, 10, -4 }, { -2975, 10, -3 }, { -2975, 10, -3 }, { -19631, 10, -4 }, { -281, 10, -2 }, { -30369, 10, -4 }, { -112, 10, -2 }, { 131, 10, -2 }, { 212, 10, -2 }, { 62, 10, -2 }, { 13749, 10, -4 }, { 8426, 10, -4 }, { 3418, 10, -4 }, { 8741, 10, -4 }, { -29479, 10, -4 }, { -33446, 10, -4 }, { -25626, 10, -4 }, { 17194, 10, -4 }, { 25013, 10, -4 }, { 21046, 10, -4 }, { 30826, 10, -4 }, { 23923, 10, -4 }, { 24631, 10, -4 }, { 331, 10, -2 }, { 35369, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 11, 11, 16, 16, 18, 19, 20, 22, 22, 23, 26 }, aid2 { 21, 22, 10, 26, 25, 21, 28, 18, 20, 19, 23, 24, 25, 26, 24, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2015.09.10" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 838, 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 "2021.05.07" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { 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 "2021.05.07" }, value binary '00000371E07BB8004000000000000000000000000001600000003C40 8000000000004001C000001E04184000000C0CE1DE0633C793C80402AA0327727470D20C1127B0 0019D839BE5CD80C66BAC4FDFB96BDA8E6C811C8E9479CC8208E00800080000800000100010000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-1-m ethyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[2-ethoxy-5-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]-1- methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-me thyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-me thyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-1-m ethyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[2-ethoxy-5-(4-methylpiperazino)sulfonyl-phenyl]-1-methy l-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-2 1(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7 ,10-13H2,1-4H3,(H,23,24,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BNRNXUUZRGQAQC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 15, 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 "474.20492463" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H30N6O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "474.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C )OCC)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C )OCC)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 118, 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 "474.20492463" } }, count { heavy-atom 33, 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 } } }