PC-Compounds ::= { { id { id cid 1086050 }, 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 }, element { cl, s, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 20, 20, 20, 21, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 22, 18, 21, 19, 7, 8, 11, 9, 10, 12, 17, 19, 42, 9, 27, 28, 10, 29, 30, 31, 32, 33, 34, 13, 14, 35, 36, 37, 15, 38, 16, 39, 17, 40, 17, 41, 19, 22, 21, 22, 23, 24, 25, 43, 26, 44, 26, 45, 46 }, order { single, single, single, double, 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, double, single, double, single, single, single, single, double, single, single, double, double, 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 }, conformers { { x { { 49889, 10, -4 }, { 46783, 10, -4 }, { 67619, 10, -4 }, { 107619, 10, -4 }, { 127619, 10, -4 }, { 67619, 10, -4 }, { 112619, 10, -4 }, { 112619, 10, -4 }, { 122619, 10, -4 }, { 122619, 10, -4 }, { 97619, 10, -4 }, { 137619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 113695, 10, -4 }, { 106793, 10, -4 }, { 106793, 10, -4 }, { 113695, 10, -4 }, { 128445, 10, -4 }, { 121542, 10, -4 }, { 121542, 10, -4 }, { 128445, 10, -4 }, { 137619, 10, -4 }, { 143819, 10, -4 }, { 137619, 10, -4 }, { 95719, 10, -4 }, { 95719, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 64519, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 17436, 10, -4 }, { -8163, 10, -4 }, { 8544, 10, -4 }, { -8776, 10, -4 }, { -8776, 10, -4 }, { -8776, 10, -4 }, { -116, 10, -4 }, { -17436, 10, -4 }, { -116, 10, -4 }, { -17436, 10, -4 }, { -8776, 10, -4 }, { -8776, 10, -4 }, { -116, 10, -4 }, { -17436, 10, -4 }, { -116, 10, -4 }, { -17436, 10, -4 }, { -8776, 10, -4 }, { -116, 10, -4 }, { -116, 10, -4 }, { 4884, 10, -4 }, { -5116, 10, -4 }, { 7931, 10, -4 }, { 9884, 10, -4 }, { -10116, 10, -4 }, { 4884, 10, -4 }, { -5116, 10, -4 }, { 599, 10, -3 }, { 2005, 10, -4 }, { -19557, 10, -4 }, { -23542, 10, -4 }, { 2005, 10, -4 }, { 599, 10, -3 }, { -23542, 10, -4 }, { -19557, 10, -4 }, { -14976, 10, -4 }, { -8776, 10, -4 }, { -2576, 10, -4 }, { 5253, 10, -4 }, { -22806, 10, -4 }, { 5253, 10, -4 }, { -22806, 10, -4 }, { -14146, 10, -4 }, { 16084, 10, -4 }, { -16316, 10, -4 }, { 7984, 10, -4 }, { -8216, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 11, 11, 13, 14, 15, 16, 18, 20, 20, 20, 21, 23, 24, 25 }, aid2 { 18, 21, 13, 14, 15, 16, 17, 17, 22, 21, 22, 23, 24, 25, 26, 26 } } } } } }, 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 { 491, 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 4 }, { 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 3 }, { 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 '00000371E07B20004400000000000000000000000001200000003C60 8000000000004801F400001E06100000000C0AC1D82432C1C3C000088C0225525000830080250E 104888190866C8086032E19791942108609400E8CD071888808E00008000000400000001000000 080000000000000000'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 "3-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzothiophen e-2-carboxamide" }, { 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 "3-chloro-N-[4-(4-methyl-1-piperazinyl)phenyl]-1-benzothiop hene-2-carboxamide" }, { 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 "3-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-ben zothiophene-2-carboxamide" }, { 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 "3-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiop hene-2-carboxamide" }, { 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 "3-chloranyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzoth iophene-2-carboxamide" }, { 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 "3-chloro-N-[4-(4-methylpiperazino)phenyl]benzothiophene-2- carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H20ClN3OS/c1-23-10-12-24(13-11-23)15-8-6-14(7- 9-15)22-20(25)19-18(21)16-4-2-3-5-17(16)26-19/h2-9H,10-13H2,1H3,(H,22,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PQXJTUXHWHJQBX-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 { 47, 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 "385.1015611" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H20ClN3OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "385.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCN(CC1)C2=CC=C(C=C2)NC(=O)C3=C(C4=CC=CC=C4S3)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCN(CC1)C2=CC=C(C=C2)NC(=O)C3=C(C4=CC=CC=C4S3)Cl" }, { 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 { 638, 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 "385.1015611" } }, 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 } } }