PC-Compounds ::= { { id { id cid 70679964 }, 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, 66, 67, 68, 69 }, element { s, s, f, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 6, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 40, 40, 40, 41, 41, 41 }, aid2 { 4, 5, 9, 19, 7, 8, 11, 26, 33, 17, 13, 15, 12, 17, 18, 14, 47, 13, 14, 42, 43, 44, 45, 46, 16, 20, 17, 21, 22, 23, 27, 28, 24, 48, 25, 49, 29, 50, 30, 51, 25, 52, 53, 35, 36, 31, 54, 32, 55, 33, 56, 33, 57, 34, 58, 34, 59, 40, 37, 60, 38, 61, 39, 62, 39, 63, 41, 64, 65, 66, 67, 68, 69 }, order { double, double, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 10, top 13, bottom 14, below 42, parity any, 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, 66, 67, 68, 69 }, conformers { { x { { 101313, 10, -4 }, { 6, 10, 0 }, { 64399, 10, -4 }, { 91564, 10, -4 }, { 111063, 10, -4 }, { 101313, 10, -4 }, { 6, 10, 0 }, { 6, 10, 0 }, { 99088, 10, -4 }, { 89339, 10, -4 }, { 7, 10, 0 }, { 85, 10, -1 }, { 89339, 10, -4 }, { 75, 10, -1 }, { 106906, 10, -4 }, { 106906, 10, -4 }, { 99088, 10, -4 }, { 83104, 10, -4 }, { 103539, 10, -4 }, { 115846, 10, -4 }, { 115846, 10, -4 }, { 86757, 10, -4 }, { 73216, 10, -4 }, { 124907, 10, -4 }, { 124907, 10, -4 }, { 5, 10, 0 }, { 113094, 10, -4 }, { 96208, 10, -4 }, { 80523, 10, -4 }, { 66981, 10, -4 }, { 115319, 10, -4 }, { 98433, 10, -4 }, { 70634, 10, -4 }, { 107989, 10, -4 }, { 45, 10, -1 }, { 45, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 3, 10, 0 }, { 110214, 10, -4 }, { 2, 10, 0 }, { 81701, 10, -4 }, { 89339, 10, -4 }, { 83294, 10, -4 }, { 69174, 10, -4 }, { 76077, 10, -4 }, { 731, 10, -2 }, { 115774, 10, -4 }, { 115774, 10, -4 }, { 92888, 10, -4 }, { 7095, 10, -3 }, { 130264, 10, -4 }, { 130264, 10, -4 }, { 117639, 10, -4 }, { 90284, 10, -4 }, { 82788, 10, -4 }, { 6085, 10, -3 }, { 121244, 10, -4 }, { 93888, 10, -4 }, { 481, 10, -2 }, { 481, 10, -2 }, { 319, 10, -2 }, { 319, 10, -2 }, { 116259, 10, -4 }, { 111594, 10, -4 }, { 10417, 10, -3 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 } }, y { { 11135, 10, -4 }, { -1189, 10, -4 }, { -50132, 10, -4 }, { 1336, 10, -3 }, { 891, 10, -3 }, { -30833, 10, -4 }, { 8811, 10, -4 }, { -11189, 10, -4 }, { 1386, 10, -4 }, { -18859, 10, -4 }, { -1189, 10, -4 }, { -9849, 10, -4 }, { -839, 10, -4 }, { -9849, 10, -4 }, { -4849, 10, -4 }, { -14849, 10, -4 }, { -21084, 10, -4 }, { -26677, 10, -4 }, { 20884, 10, -4 }, { 497, 10, -4 }, { -20196, 10, -4 }, { -35986, 10, -4 }, { -25187, 10, -4 }, { -4641, 10, -4 }, { -15057, 10, -4 }, { -1189, 10, -4 }, { 23832, 10, -4 }, { 27686, 10, -4 }, { -43804, 10, -4 }, { -33005, 10, -4 }, { 33581, 10, -4 }, { 37435, 10, -4 }, { -42314, 10, -4 }, { 40383, 10, -4 }, { -9849, 10, -4 }, { 7471, 10, -4 }, { -9849, 10, -4 }, { 7471, 10, -4 }, { -1189, 10, -4 }, { 50132, 10, -4 }, { -1189, 10, -4 }, { -15099, 10, -4 }, { 5361, 10, -4 }, { 54, 10, -3 }, { -1197, 10, -3 }, { -15955, 10, -4 }, { 418, 10, -3 }, { 6697, 10, -4 }, { -26395, 10, -4 }, { -3691, 10, -3 }, { -19415, 10, -4 }, { -152, 10, -3 }, { -18178, 10, -4 }, { 19615, 10, -4 }, { 25859, 10, -4 }, { -49576, 10, -4 }, { -32081, 10, -4 }, { 35409, 10, -4 }, { 41652, 10, -4 }, { -15218, 10, -4 }, { 12841, 10, -4 }, { -15218, 10, -4 }, { 12841, 10, -4 }, { 48752, 10, -4 }, { 56177, 10, -4 }, { 51512, 10, -4 }, { 5011, 10, -4 }, { -1189, 10, -4 }, { -7389, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 15, 15, 16, 18, 18, 19, 19, 20, 21, 22, 23, 24, 26, 26, 27, 28, 29, 30, 31, 32, 35, 36, 37, 38 }, aid2 { 14, 16, 20, 21, 22, 23, 27, 28, 24, 25, 29, 30, 25, 35, 36, 31, 32, 33, 33, 34, 34, 37, 38, 39, 39 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 11, 10, 2 } }, { 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 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 '00000371E07B39006000000000000000000000000000000000003060 C1800580000000015400001F04104000000C28C1D80C32C183400002880225525070C200102502 000888990864C808603AC0D591942188609600C8C9C71888008E10000000000200002000000000 040000000000000000'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 "N-[[4-(4-fluorophenyl)-5-oxo-1-(p-tolylsulfonyl)-2,3-dihyd ro-1,4-benzodiazepin-3-yl]methyl]-4-methyl-benzenesulfonamide" }, { 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 "N-[[4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxo-2, 3-dihydro-1,4-benzodiazepin-3-yl]methyl]-4-methylbenzenesulfonamide" }, { 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 "N-[[4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5 -oxo-2,3-dihydro-1,4-benzodiazepin-3-yl]methyl]-4-methylbenzenesulfonamide" }, { 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 "N-[[4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxo-2, 3-dihydro-1,4-benzodiazepin-3-yl]methyl]-4-methylbenzenesulfonamide" }, { 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 "N-[[4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxidan ylidene-2,3-dihydro-1,4-benzodiazepin-3-yl]methyl]-4-methyl-benzenesulfonamide" }, { 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 "N-[[4-(4-fluorophenyl)-5-keto-1-tosyl-2,3-dihydro-1,4-benz odiazepin-3-yl]methyl]-4-methyl-benzenesulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C30H28FN3O5S2/c1-21-7-15-26(16-8-21)40(36,37)32-1 9-25-20-33(41(38,39)27-17-9-22(2)10-18-27)29-6-4-3-5-28(29)30(35)34(25)24-13-1 1-23(31)12-14-24/h3-18,25,32H,19-20H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CULAJOZKMUNLHE-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 { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "593.14544151" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H28FN3O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "593.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)S(=O)(=O)NCC2CN(C3=CC=CC=C3C(=O)N2C4=CC=C(C= C4)F)S(=O)(=O)C5=CC=C(C=C5)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)S(=O)(=O)NCC2CN(C3=CC=CC=C3C(=O)N2C4=CC=C(C= C4)F)S(=O)(=O)C5=CC=C(C=C5)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 { 121, 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 "593.14544151" } }, count { heavy-atom 41, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }