PC-Compounds ::= { { id { id cid 4585 }, 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 }, element { s, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22 }, aid2 { 13, 17, 6, 7, 10, 8, 9, 12, 10, 14, 34, 13, 16, 8, 23, 24, 9, 25, 26, 27, 28, 29, 30, 11, 13, 15, 31, 32, 33, 16, 18, 17, 35, 19, 20, 21, 36, 22, 37, 38, 39, 40, 22, 41, 42 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, double, 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 }, conformers { { x { { 3723, 10, -3 }, { 45448, 10, -4 }, { 3677, 10, -3 }, { 59786, 10, -4 }, { 54786, 10, -4 }, { 35476, 10, -4 }, { 51081, 10, -4 }, { 31137, 10, -4 }, { 46742, 10, -4 }, { 49786, 10, -4 }, { 43552, 10, -4 }, { 32431, 10, -4 }, { 45777, 10, -4 }, { 66021, 10, -4 }, { 33648, 10, -4 }, { 63796, 10, -4 }, { 29749, 10, -4 }, { 75926, 10, -4 }, { 71322, 10, -4 }, { 2, 10, 0 }, { 83616, 10, -4 }, { 81298, 10, -4 }, { 29507, 10, -4 }, { 36093, 10, -4 }, { 55519, 10, -4 }, { 56115, 10, -4 }, { 26698, 10, -4 }, { 26103, 10, -4 }, { 5271, 10, -3 }, { 46125, 10, -4 }, { 38017, 10, -4 }, { 29741, 10, -4 }, { 26845, 10, -4 }, { 62477, 10, -4 }, { 30459, 10, -4 }, { 77236, 10, -4 }, { 69872, 10, -4 }, { 1862, 10, -3 }, { 13955, 10, -4 }, { 2138, 10, -3 }, { 89534, 10, -4 }, { 85827, 10, -4 } }, y { { -28279, 10, -4 }, { 3375, 10, -4 }, { 21394, 10, -4 }, { -5635, 10, -4 }, { -27541, 10, -4 }, { 4122, 10, -4 }, { 11637, 10, -4 }, { 13132, 10, -4 }, { 20647, 10, -4 }, { -5635, 10, -4 }, { -13453, 10, -4 }, { 30404, 10, -4 }, { -23202, 10, -4 }, { -13453, 10, -4 }, { -12588, 10, -4 }, { -23202, 10, -4 }, { -21732, 10, -4 }, { -1023, 10, -3 }, { -30404, 10, -4 }, { -23957, 10, -4 }, { -17256, 10, -4 }, { -27411, 10, -4 }, { 2443, 10, -4 }, { -2047, 10, -4 }, { 7308, 10, -4 }, { 15257, 10, -4 }, { 17461, 10, -4 }, { 9513, 10, -4 }, { 22326, 10, -4 }, { 26816, 10, -4 }, { 33094, 10, -4 }, { 3599, 10, -3 }, { 27714, 10, -4 }, { -49, 10, -4 }, { -7271, 10, -4 }, { -417, 10, -3 }, { -36432, 10, -4 }, { -17912, 10, -4 }, { -25336, 10, -4 }, { -30001, 10, -4 }, { -15405, 10, -4 }, { -31645, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 11, 11, 14, 14, 15, 16, 18, 19, 21 }, aid2 { 13, 17, 13, 15, 16, 18, 17, 19, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 543, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 1 }, { 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 '00000371E07B80004000000000000000000000000001000000003C40 00000400000000810000001C04100000000C08C1500433C083C00008A002246244008210002102 10088800287498886022E09191942008689002E8C8271000000000000000000000200000000000 000040000000000000'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 "2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[3,2-c][1,5]b enzodiazepine" }, { 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 "2-methyl-4-(4-methyl-1-piperazinyl)-5H-thieno[3,2-c][1,5]b enzodiazepine" }, { 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 "2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[3,2-c ][1,5]benzodiazepine" }, { 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 "2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[3,2-c][1,5]b enzodiazepine" }, { 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 "2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[3,2-c][1,5]b enzodiazepine" }, { 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 "2-methyl-4-(4-methylpiperazino)-5H-thieno[3,2-c][1,5]benzo diazepine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-1 4-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,18H,7-10H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WXPNDRBBWZMPQG-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 { 28, 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 "312.14086783" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H20N4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "312.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(NC3=CC=CC=C3N=C2S1)N4CCN(CC4)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=CC2=C(NC3=CC=CC=C3N=C2S1)N4CCN(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 "2021.05.07" }, value fval { 562, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "312.14086783" } }, count { heavy-atom 22, 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 } } }