PC-Compounds ::= { { id { id cid 20801209 }, 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 }, element { cl, s, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 30, 31, 32, 32, 33, 33 }, aid2 { 34, 31, 34, 17, 20, 10, 30, 14, 15, 16, 11, 17, 44, 18, 19, 23, 20, 52, 53, 26, 12, 13, 35, 14, 36, 37, 15, 38, 39, 40, 41, 42, 43, 20, 45, 46, 18, 21, 22, 24, 22, 47, 25, 26, 48, 49, 27, 50, 28, 51, 29, 28, 54, 55, 30, 56, 31, 32, 33, 57, 34, 58 }, order { single, single, single, double, double, single, 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, single, single, single, single, single, single, double, single, double, single, single, double, 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, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 2, 10, 0 }, { 37794, 10, -4 }, { 93421, 10, -4 }, { 88421, 10, -4 }, { 62458, 10, -4 }, { 78421, 10, -4 }, { 93421, 10, -4 }, { 72585, 10, -4 }, { 73421, 10, -4 }, { 7111, 10, -3 }, { 88421, 10, -4 }, { 93421, 10, -4 }, { 78421, 10, -4 }, { 88421, 10, -4 }, { 73421, 10, -4 }, { 73421, 10, -4 }, { 88421, 10, -4 }, { 78421, 10, -4 }, { 63123, 10, -4 }, { 78421, 10, -4 }, { 72585, 10, -4 }, { 63123, 10, -4 }, { 75692, 10, -4 }, { 54463, 10, -4 }, { 54463, 10, -4 }, { 69014, 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 }, { 94621, 10, -4 }, { 98171, 10, -4 }, { 98171, 10, -4 }, { 72595, 10, -4 }, { 79498, 10, -4 }, { 94248, 10, -4 }, { 87345, 10, -4 }, { 68672, 10, -4 }, { 68672, 10, -4 }, { 99621, 10, -4 }, { 68672, 10, -4 }, { 68672, 10, -4 }, { 74511, 10, -4 }, { 79518, 10, -4 }, { 81161, 10, -4 }, { 54463, 10, -4 }, { 54463, 10, -4 }, { 76521, 10, -4 }, { 67221, 10, -4 }, { 40433, 10, -4 }, { 40433, 10, -4 }, { 55957, 10, -4 }, { 44295, 10, -4 }, { 27098, 10, -4 } }, y { { -40312, 10, -4 }, { -39349, 10, -4 }, { -19482, 10, -4 }, { 4114, 10, -3 }, { -5061, 10, -3 }, { 2382, 10, -3 }, { -2161, 10, -4 }, { -18869, 10, -4 }, { 498, 10, -2 }, { -45595, 10, -4 }, { 6499, 10, -4 }, { 15159, 10, -4 }, { 6499, 10, -4 }, { 2382, 10, -3 }, { 15159, 10, -4 }, { 3248, 10, -3 }, { -10821, 10, -4 }, { -10821, 10, -4 }, { -15821, 10, -4 }, { 4114, 10, -3 }, { -2774, 10, -4 }, { -5821, 10, -4 }, { -28374, 10, -4 }, { -20821, 10, -4 }, { -821, 10, -4 }, { -35817, 10, -4 }, { -15821, 10, -4 }, { -5821, 10, -4 }, { -34789, 10, -4 }, { -43931, 10, -4 }, { -46027, 10, -4 }, { -5517, 10, -3 }, { -54142, 10, -4 }, { -44364, 10, -4 }, { 6499, 10, -4 }, { 11174, 10, -4 }, { 19145, 10, -4 }, { 4379, 10, -4 }, { 393, 10, -4 }, { 2594, 10, -3 }, { 29926, 10, -4 }, { 19145, 10, -4 }, { 11174, 10, -4 }, { -2161, 10, -4 }, { 36465, 10, -4 }, { 28495, 10, -4 }, { 3119, 10, -4 }, { -33253, 10, -4 }, { -25454, 10, -4 }, { -27021, 10, -4 }, { 5379, 10, -4 }, { 5517, 10, -3 }, { 498, 10, -2 }, { -18921, 10, -4 }, { -2721, 10, -4 }, { -29425, 10, -4 }, { -60534, 10, -4 }, { -58756, 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, 5, 5, 8, 8, 10, 18, 19, 19, 21, 22, 24, 25, 26, 27, 29, 31, 32, 33 }, aid2 { 31, 34, 10, 30, 18, 19, 26, 21, 22, 24, 22, 25, 27, 28, 29, 28, 30, 32, 33, 34 } } } } } }, 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 { 739, 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 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 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 '00000371E07BB000440000000000000000000000000162C480003C40 0000000000005801FE00001E06140000000C2EC1DE2430C5F3DC1008AD03A57256008380A0272F 3068D8B9BE6EDA0866FAE1D7B394318866D619E8C9C7BC89809E00000000000200000000000000 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-[1-(2-amino-2-oxo-ethyl)-4-piperidyl]-1-[[5-(5-chloro-2- thienyl)isoxazol-3-yl]methyl]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 "N-[1-(2-amino-2-oxoethyl)-4-piperidinyl]-1-[[5-(5-chloro-2 -thiophenyl)-3-isoxazolyl]methyl]-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 "N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-1-[[5-(5-c hlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-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 "N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-1-[[5-(5-chloroth iophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-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 "N-[1-(2-azanyl-2-oxidanylidene-ethyl)piperidin-4-yl]-1-[[5 -(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]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 "N-[1-(2-amino-2-keto-ethyl)-4-piperidyl]-1-[[5-(5-chloro-2 -thienyl)isoxazol-3-yl]methyl]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/C24H24ClN5O3S/c25-22-6-5-21(34-22)20-12-17(28-33- 20)13-30-18-4-2-1-3-15(18)11-19(30)24(32)27-16-7-9-29(10-8-16)14-23(26)31/h1-6 ,11-12,16H,7-10,13-14H2,(H2,26,31)(H,27,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MQNOHVTZGMISMS-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 "497.1288385" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H24ClN5O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "498.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCC1NC(=O)C2=CC3=CC=CC=C3N2CC4=NOC(=C4)C5=CC=C(S5)Cl) CC(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCC1NC(=O)C2=CC3=CC=CC=C3N2CC4=NOC(=C4)C5=CC=C(S5)Cl) CC(=O)N" }, { 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 { 135, 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 "497.1288385" } }, count { heavy-atom 34, 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 } } }