PC-Compounds ::= { { id { id cid 5387 }, 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 }, element { s, 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, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26 }, aid2 { 19, 22, 13, 20, 8, 9, 12, 10, 11, 14, 13, 15, 16, 18, 20, 41, 10, 27, 28, 11, 29, 30, 31, 32, 33, 34, 13, 35, 36, 37, 38, 39, 17, 19, 18, 21, 20, 22, 23, 24, 25, 40, 42, 26, 43, 44, 45, 46, 26, 47, 48 }, order { 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, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 36377, 10, -4 }, { 35698, 10, -4 }, { 53697, 10, -4 }, { 53697, 10, -4 }, { 45037, 10, -4 }, { 50037, 10, -4 }, { 62357, 10, -4 }, { 45037, 10, -4 }, { 62357, 10, -4 }, { 45037, 10, -4 }, { 53697, 10, -4 }, { 45037, 10, -4 }, { 53697, 10, -4 }, { 36027, 10, -4 }, { 54047, 10, -4 }, { 33802, 10, -4 }, { 56272, 10, -4 }, { 2748, 10, -3 }, { 40037, 10, -4 }, { 61572, 10, -4 }, { 23899, 10, -4 }, { 66177, 10, -4 }, { 26567, 10, -4 }, { 71549, 10, -4 }, { 73867, 10, -4 }, { 68463, 10, -4 }, { 64478, 10, -4 }, { 42916, 10, -4 }, { 38931, 10, -4 }, { 64478, 10, -4 }, { 68463, 10, -4 }, { 38931, 10, -4 }, { 42916, 10, -4 }, { 59803, 10, -4 }, { 55818, 10, -4 }, { 47497, 10, -4 }, { 53697, 10, -4 }, { 59897, 10, -4 }, { 60123, 10, -4 }, { 52727, 10, -4 }, { 2071, 10, -3 }, { 67487, 10, -4 }, { 20393, 10, -4 }, { 26, 10, -1 }, { 32741, 10, -4 }, { 76078, 10, -4 }, { 79784, 10, -4 } }, y { { 17851, 10, -4 }, { -2958, 10, -4 }, { 42958, 10, -4 }, { -12958, 10, -4 }, { -32958, 10, -4 }, { 12042, 10, -4 }, { 33948, 10, -4 }, { -17958, 10, -4 }, { -17958, 10, -4 }, { -27958, 10, -4 }, { -27958, 10, -4 }, { -2958, 10, -4 }, { 2042, 10, -4 }, { -42958, 10, -4 }, { 16381, 10, -4 }, { 16381, 10, -4 }, { 2613, 10, -3 }, { 2613, 10, -3 }, { 11304, 10, -4 }, { 33948, 10, -4 }, { 9179, 10, -4 }, { 26996, 10, -4 }, { 29353, 10, -4 }, { 1346, 10, -4 }, { 12172, 10, -4 }, { 22327, 10, -4 }, { -19035, 10, -4 }, { -12132, 10, -4 }, { -12132, 10, -4 }, { -19035, 10, -4 }, { -33784, 10, -4 }, { -26882, 10, -4 }, { -26881, 10, -4 }, { -33784, 10, -4 }, { -4035, 10, -4 }, { 2868, 10, -4 }, { -42958, 10, -4 }, { -49158, 10, -4 }, { -42958, 10, -4 }, { 3151, 10, -4 }, { 39534, 10, -4 }, { 32312, 10, -4 }, { 35413, 10, -4 }, { 1913, 10, -4 }, { -4828, 10, -4 }, { 78, 10, -3 }, { 7938, 10, -4 }, { 24178, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 15, 15, 16, 16, 17, 18, 21, 23, 25 }, aid2 { 19, 22, 17, 19, 18, 21, 22, 23, 25, 26, 26 } } } } } }, 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 { 552, 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 1 }, { 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 2 }, { 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 '00000371E07BB0004000000000000000000000000001200000003C40 00000580000000B1C000001E04100000000C08C5D804B2C183C000088C0225525000830080250A 100888158874C808607AE0D5B194218C609400E8C9C71800000C00000000000000200000000000 000040000000000000'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 "1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3 ,4-b][1,5]benzodiazepin-4-one" }, { 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 "1-methyl-10-[2-(4-methyl-1-piperazinyl)-1-oxoethyl]-5H-thi eno[3,4-b][1,5]benzodiazepin-4-one" }, { 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 "1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-t hieno[3,4-b][1,5]benzodiazepin-4-one" }, { 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 "1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3 ,4-b][1,5]benzodiazepin-4-one" }, { 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 "1-methyl-10-[2-(4-methylpiperazin-1-yl)ethanoyl]-5H-thieno [3,4-b][1,5]benzodiazepin-4-one" }, { 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 "1-methyl-10-[2-(4-methylpiperazino)acetyl]-5H-thieno[3,4-b ][1,5]benzodiazepin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H22N4O2S/c1-13-18-14(12-26-13)19(25)20-15-5-3- 4-6-16(15)23(18)17(24)11-22-9-7-21(2)8-10-22/h3-6,12H,7-11H2,1-2H3,(H,20,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VSWPGAIWKHPTKX-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 { 17, 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 "370.14634713" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H22N4O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "370.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C2C(=CS1)C(=O)NC3=CC=CC=C3N2C(=O)CN4CCN(CC4)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C2C(=CS1)C(=O)NC3=CC=CC=C3N2C(=O)CN4CCN(CC4)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 841, 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 "370.14634713" } }, count { heavy-atom 26, 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 } } }