PC-Compounds ::= { { id { id cid 40632043 }, 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, 64, 65 }, element { f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35 }, aid2 { 36, 15, 20, 26, 29, 27, 29, 12, 16, 20, 13, 15, 42, 9, 10, 23, 30, 11, 30, 14, 15, 37, 17, 18, 19, 22, 38, 39, 21, 40, 41, 43, 44, 45, 46, 47, 48, 49, 50, 51, 23, 24, 25, 52, 53, 54, 55, 56, 26, 57, 28, 58, 27, 28, 59, 60, 61, 31, 32, 33, 34, 62, 35, 63, 36, 64, 36, 65 }, order { single, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 6, top 15, bottom 14, below 37, parity counterclockwise, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 2613, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 107404, 10, -4 }, { 107404, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 46551, 10, -4 }, { 62731, 10, -4 }, { 59641, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 113241, 10, -4 }, { 49641, 10, -4 }, { 43763, 10, -4 }, { 4783, 10, -3 }, { 33818, 10, -4 }, { 41953, 10, -4 }, { 2794, 10, -3 }, { 32008, 10, -4 }, { 54641, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 3732, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 2903, 10, -3 }, { 2056, 10, -3 }, { 18291, 10, -4 }, { 28291, 10, -4 }, { 3676, 10, -3 }, { 3903, 10, -3 }, { 49081, 10, -4 }, { 40611, 10, -4 }, { 42881, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 89282, 10, -4 }, { 75252, 10, -4 }, { 89282, 10, -4 }, { 117849, 10, -4 }, { 117849, 10, -4 }, { 53997, 10, -4 }, { 31296, 10, -4 }, { 44474, 10, -4 }, { 21774, 10, -4 } }, y { { -46374, 10, -4 }, { 16374, 10, -4 }, { 11374, 10, -4 }, { 29422, 10, -4 }, { 13327, 10, -4 }, { 26374, 10, -4 }, { 31374, 10, -4 }, { 1375, 10, -4 }, { -4503, 10, -4 }, { -4503, 10, -4 }, { -14014, 10, -4 }, { 31374, 10, -4 }, { 26374, 10, -4 }, { 41374, 10, -4 }, { 26374, 10, -4 }, { 31374, 10, -4 }, { 21374, 10, -4 }, { 35035, 10, -4 }, { 17714, 10, -4 }, { 16374, 10, -4 }, { 26374, 10, -4 }, { 46374, 10, -4 }, { 11374, 10, -4 }, { 31374, 10, -4 }, { 16374, 10, -4 }, { 26374, 10, -4 }, { 16374, 10, -4 }, { 11374, 10, -4 }, { 21374, 10, -4 }, { -14014, 10, -4 }, { -22104, 10, -4 }, { -31239, 10, -4 }, { -21059, 10, -4 }, { -3933, 10, -3 }, { -29149, 10, -4 }, { -38284, 10, -4 }, { 25175, 10, -4 }, { 40298, 10, -4 }, { 47201, 10, -4 }, { 36124, 10, -4 }, { 36124, 10, -4 }, { 37574, 10, -4 }, { 26744, 10, -4 }, { 18275, 10, -4 }, { 16005, 10, -4 }, { 38135, 10, -4 }, { 40404, 10, -4 }, { 31935, 10, -4 }, { 14614, 10, -4 }, { 12345, 10, -4 }, { 20814, 10, -4 }, { 51744, 10, -4 }, { 49474, 10, -4 }, { 41005, 10, -4 }, { 17201, 10, -4 }, { 10298, 10, -4 }, { 37574, 10, -4 }, { 13274, 10, -4 }, { 5175, 10, -4 }, { 17227, 10, -4 }, { 25522, 10, -4 }, { -31888, 10, -4 }, { -15395, 10, -4 }, { -44994, 10, -4 }, { -28501, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 10, 11, 12, 21, 21, 24, 25, 26, 27, 31, 31, 32, 33, 34, 35 }, aid2 { 9, 10, 30, 11, 30, 6, 24, 25, 26, 28, 27, 28, 32, 33, 34, 35, 36, 36 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 759, 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 8 }, { 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 9 }, { 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 '00000371E07BB9000000000000000000000000000001624000003060 0000000000004801D000001F00180000000CACC19B0F331E87C00400AA022372300092080220A0 001C8821AE8C981D66B284B13BB4302A64DE118EA807B0D0120E20000100000040004000020000 008000000000000000'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 "(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)t etrazol-2-yl]acetyl]amino]-N-tert-butyl-butanamide" }, { 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 "(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)- 2-tetrazolyl]-1-oxoethyl]amino]-N-tert-butylbutanamide" }, { 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 "(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorop henyl)tetrazol-2-yl]acetyl]amino]-N-tert-butylbutanamide" }, { 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 "(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)t etrazol-2-yl]acetyl]amino]-N-tert-butylbutanamide" }, { 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 "(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)- 1,2,3,4-tetrazol-2-yl]ethanoyl]amino]-N-tert-butyl-butanamide" }, { 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 "(2R)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]a cetyl]-piperonyl-amino]butyramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H29FN6O4/c1-5-19(24(34)27-25(2,3)4)31(13-16-6- 11-20-21(12-16)36-15-35-20)22(33)14-32-29-23(28-30-32)17-7-9-18(26)10-8-17/h6- 12,19H,5,13-15H2,1-4H3,(H,27,34)/t19-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QKVTXNCCRWDNBY-LJQANCHMSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 41, 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 "496.22343159" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H29FN6O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "496.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C(=O)NC(C)(C)C)N(CC1=CC2=C(C=C1)OCO2)C(=O)CN3N=C(N=N3) C4=CC=C(C=C4)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC[C@H](C(=O)NC(C)(C)C)N(CC1=CC2=C(C=C1)OCO2)C(=O)CN3N=C(N =N3)C4=CC=C(C=C4)F" }, { 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 { 112, 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 "496.22343159" } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }