PC-Compounds ::= { { id { id cid 68856718 }, 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 }, element { cl, s, o, o, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 28, 28, 29, 29 }, aid2 { 30, 27, 30, 18, 9, 26, 8, 10, 11, 14, 15, 17, 12, 13, 39, 18, 40, 21, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 18, 19, 16, 20, 19, 22, 21, 41, 42, 43, 23, 44, 25, 24, 45, 24, 46, 47, 26, 48, 27, 28, 29, 49, 30, 50 }, order { single, single, single, double, single, single, 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, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, 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, 49, 50 }, conformers { { x { { 2, 10, 0 }, { 37794, 10, -4 }, { 93421, 10, -4 }, { 62458, 10, -4 }, { 88421, 10, -4 }, { 72585, 10, -4 }, { 78421, 10, -4 }, { 93421, 10, -4 }, { 7111, 10, -3 }, { 78421, 10, -4 }, { 93421, 10, -4 }, { 73421, 10, -4 }, { 88421, 10, -4 }, { 78421, 10, -4 }, { 63123, 10, -4 }, { 63123, 10, -4 }, { 75692, 10, -4 }, { 88421, 10, -4 }, { 72585, 10, -4 }, { 54463, 10, -4 }, { 69014, 10, -4 }, { 54463, 10, -4 }, { 45803, 10, -4 }, { 45803, 10, -4 }, { 59066, 10, -4 }, { 55015, 10, -4 }, { 45237, 10, -4 }, { 41186, 10, -4 }, { 31238, 10, -4 }, { 29142, 10, -4 }, { 72595, 10, -4 }, { 79498, 10, -4 }, { 98171, 10, -4 }, { 98171, 10, -4 }, { 68672, 10, -4 }, { 68672, 10, -4 }, { 94248, 10, -4 }, { 87345, 10, -4 }, { 75321, 10, -4 }, { 99621, 10, -4 }, { 79518, 10, -4 }, { 81161, 10, -4 }, { 74511, 10, -4 }, { 54463, 10, -4 }, { 54463, 10, -4 }, { 40433, 10, -4 }, { 40433, 10, -4 }, { 55957, 10, -4 }, { 44295, 10, -4 }, { 27098, 10, -4 } }, y { { -27322, 10, -4 }, { -26358, 10, -4 }, { -6491, 10, -4 }, { -37619, 10, -4 }, { 1949, 10, -3 }, { -5878, 10, -4 }, { 3681, 10, -3 }, { 10829, 10, -4 }, { -32604, 10, -4 }, { 1949, 10, -3 }, { 2815, 10, -3 }, { 2815, 10, -3 }, { 3681, 10, -3 }, { 2169, 10, -4 }, { -2831, 10, -4 }, { 7169, 10, -4 }, { -15384, 10, -4 }, { 2169, 10, -4 }, { 10216, 10, -4 }, { -7831, 10, -4 }, { -22826, 10, -4 }, { 12169, 10, -4 }, { -2831, 10, -4 }, { 7169, 10, -4 }, { -21798, 10, -4 }, { -30941, 10, -4 }, { -33037, 10, -4 }, { -42179, 10, -4 }, { -41151, 10, -4 }, { -31374, 10, -4 }, { 17369, 10, -4 }, { 13384, 10, -4 }, { 24165, 10, -4 }, { 32135, 10, -4 }, { 32135, 10, -4 }, { 24165, 10, -4 }, { 38931, 10, -4 }, { 42916, 10, -4 }, { 42179, 10, -4 }, { 10829, 10, -4 }, { -20262, 10, -4 }, { -12463, 10, -4 }, { 1611, 10, -3 }, { -14031, 10, -4 }, { 18369, 10, -4 }, { -5931, 10, -4 }, { 10269, 10, -4 }, { -16434, 10, -4 }, { -47543, 10, -4 }, { -45766, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 6, 6, 9, 14, 15, 15, 16, 16, 20, 21, 22, 23, 25, 27, 28, 29 }, aid2 { 27, 30, 9, 26, 14, 15, 21, 19, 16, 20, 19, 22, 23, 25, 24, 24, 26, 28, 29, 30 } } } } } }, 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 { 61, 10, 1 } }, { 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 6 }, { 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 2 }, { 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 5 }, { 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 '00000371E07BB000440000000000000000000000000162C480003C40 0000000000005801FE00001E061C0000000C0EC1DE2430C5F3FE1008AD03A57256008380A0272F 307AF8B9BE6EDA0866FAE197B394318866D019E8C9C7BC89809E00000000000200000000000000 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 "1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-N-piperazi n-1-yl-indole-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 "1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-N-(1-pi perazinyl)-2-indolecarboxamide" }, { 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 "1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N -piperazin-1-ylindole-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 "1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-pi perazin-1-ylindole-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 "1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N -piperazin-1-yl-indole-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 "1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-N-piperazi no-indole-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/C21H20ClN5O2S/c22-20-6-5-19(30-20)18-12-15(25-29- 18)13-27-16-4-2-1-3-14(16)11-17(27)21(28)24-26-9-7-23-8-10-26/h1-6,11-12,23H,7 -10,13H2,(H,24,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AYAYHKUTXQHYBS-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 { 36, 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 "441.1026238" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H20ClN5O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "441.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1)NC(=O)C2=CC3=CC=CC=C3N2CC4=NOC(=C4)C5=CC=C(S5)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1)NC(=O)C2=CC3=CC=CC=C3N2CC4=NOC(=C4)C5=CC=C(S5)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 { 104, 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 "441.1026238" } }, count { heavy-atom 30, 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 } } }