PC-Compounds ::= { { id { id cid 20801203 }, 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, 59, 60, 61, 62, 63, 64, 65, 66 }, element { cl, s, o, o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 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, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 30, 32, 33, 34, 34, 35, 35, 35, 36, 36 }, aid2 { 37, 33, 37, 19, 10, 32, 31, 35, 31, 14, 15, 16, 11, 19, 48, 20, 21, 24, 27, 12, 13, 38, 14, 39, 40, 15, 41, 42, 43, 44, 45, 46, 17, 18, 47, 49, 50, 51, 52, 53, 54, 20, 22, 23, 25, 23, 55, 26, 27, 56, 57, 29, 58, 28, 59, 30, 29, 31, 60, 32, 61, 33, 34, 36, 62, 64, 65, 66, 37, 63 }, order { single, single, single, double, single, single, single, single, double, 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, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, 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, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 24738, 10, -4 }, { 41364, 10, -4 }, { 936, 10, -2 }, { 62636, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 786, 10, -2 }, { 936, 10, -2 }, { 72764, 10, -4 }, { 71288, 10, -4 }, { 886, 10, -2 }, { 936, 10, -2 }, { 786, 10, -2 }, { 886, 10, -2 }, { 736, 10, -2 }, { 736, 10, -2 }, { 786, 10, -2 }, { 636, 10, -2 }, { 886, 10, -2 }, { 786, 10, -2 }, { 63301, 10, -4 }, { 72764, 10, -4 }, { 63301, 10, -4 }, { 7587, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 69192, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 59245, 10, -4 }, { 3732, 10, -3 }, { 55193, 10, -4 }, { 45415, 10, -4 }, { 37972, 10, -4 }, { 2, 10, 0 }, { 29321, 10, -4 }, { 31417, 10, -4 }, { 948, 10, -2 }, { 98349, 10, -4 }, { 98349, 10, -4 }, { 72774, 10, -4 }, { 79676, 10, -4 }, { 94426, 10, -4 }, { 87523, 10, -4 }, { 6885, 10, -3 }, { 6885, 10, -3 }, { 705, 10, -2 }, { 998, 10, -2 }, { 83969, 10, -4 }, { 817, 10, -2 }, { 7323, 10, -3 }, { 636, 10, -2 }, { 574, 10, -2 }, { 636, 10, -2 }, { 7469, 10, -3 }, { 79696, 10, -4 }, { 81339, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 56135, 10, -4 }, { 3861, 10, -3 }, { 23652, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -51363, 10, -4 }, { -44948, 10, -4 }, { -9259, 10, -4 }, { -40387, 10, -4 }, { 4401, 10, -4 }, { 19401, 10, -4 }, { 34042, 10, -4 }, { 8061, 10, -4 }, { -8646, 10, -4 }, { -35372, 10, -4 }, { 16722, 10, -4 }, { 25382, 10, -4 }, { 16722, 10, -4 }, { 34042, 10, -4 }, { 25382, 10, -4 }, { 42702, 10, -4 }, { 51363, 10, -4 }, { 42702, 10, -4 }, { -599, 10, -4 }, { -599, 10, -4 }, { -5599, 10, -4 }, { 7448, 10, -4 }, { 4401, 10, -4 }, { -18152, 10, -4 }, { -10599, 10, -4 }, { 9401, 10, -4 }, { -25595, 10, -4 }, { 4401, 10, -4 }, { -5599, 10, -4 }, { -24566, 10, -4 }, { 9401, 10, -4 }, { -33709, 10, -4 }, { -35805, 10, -4 }, { -29127, 10, -4 }, { 9401, 10, -4 }, { -34142, 10, -4 }, { -43919, 10, -4 }, { 16722, 10, -4 }, { 21396, 10, -4 }, { 29367, 10, -4 }, { 14601, 10, -4 }, { 10616, 10, -4 }, { 36162, 10, -4 }, { 40148, 10, -4 }, { 29367, 10, -4 }, { 21396, 10, -4 }, { 37333, 10, -4 }, { 8061, 10, -4 }, { 48262, 10, -4 }, { 56732, 10, -4 }, { 54462, 10, -4 }, { 48902, 10, -4 }, { 42702, 10, -4 }, { 36502, 10, -4 }, { 13342, 10, -4 }, { -23031, 10, -4 }, { -15231, 10, -4 }, { -16799, 10, -4 }, { 15601, 10, -4 }, { -8699, 10, -4 }, { -19202, 10, -4 }, { -2296, 10, -3 }, { -3163, 10, -3 }, { 1477, 10, -3 }, { 12501, 10, -4 }, { 4032, 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, 9, 9, 10, 20, 21, 21, 22, 23, 25, 26, 27, 28, 30, 33, 34, 36 }, aid2 { 33, 37, 10, 32, 20, 21, 27, 22, 23, 25, 23, 26, 29, 28, 30, 29, 32, 34, 36, 37 } } } } } }, 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 { 813, 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 7 }, { 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 8 }, { 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 '00000371E07BB800440000000000000000000000000162C480003C40 0000000000005801FE00001E06140000000C2EC1DE2632CDF3DC1408AD03A5F25E008380A0272F 3068D8B9BE6EDA0866FAE1F7BB94318866D619E8E9C7BCD9E39E08000200000200001000040000 040000000000000000'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 "methyl 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isopropyl-4-piperidyl)c arbamoyl]indole-5-carboxylate" }, { 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-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-2-[oxo- [(1-propan-2-yl-4-piperidinyl)amino]methyl]-5-indolecarboxylic acid methyl ester" }, { 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 "methyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperi din-4-yl)carbamoyl]indole-5-carboxylate" }, { 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 "methyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperi din-4-yl)carbamoyl]indole-5-carboxylate" }, { 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 "methyl 1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpip eridin-4-yl)carbamoyl]indole-5-carboxylate" }, { 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-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isop ropyl-4-piperidyl)carbamoyl]indole-5-carboxylic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H29ClN4O4S/c1-16(2)31-10-8-19(9-11-31)29-26(33 )22-13-18-12-17(27(34)35-3)4-5-21(18)32(22)15-20-14-23(36-30-20)24-6-7-25(28)3 7-24/h4-7,12-14,16,19H,8-11,15H2,1-3H3,(H,29,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QJGHUFGKFYHBBN-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 { 53, 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 "540.1598043" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H29ClN4O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "541.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl) C=CC(=C3)C(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl) C=CC(=C3)C(=O)OC" }, { 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 { 118, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "540.1598043" } }, count { heavy-atom 37, 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 } } }