PC-Compounds ::= { { id { id cid 69292070 }, 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, 67, 68, 69, 70 }, 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, 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, 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, 21, 22, 22, 23, 23, 24, 25, 26, 28, 28, 29, 29, 30, 30, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39 }, aid2 { 31, 25, 31, 19, 27, 33, 10, 32, 27, 14, 15, 16, 11, 19, 50, 20, 21, 22, 26, 12, 13, 40, 14, 41, 42, 15, 43, 44, 45, 46, 47, 48, 17, 18, 49, 51, 52, 53, 54, 55, 56, 20, 23, 25, 26, 57, 24, 27, 24, 58, 59, 28, 29, 30, 60, 32, 61, 31, 62, 63, 34, 64, 65, 35, 36, 37, 66, 38, 67, 39, 68, 39, 69, 70 }, 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, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 21, above 9, top 25, bottom 26, below 57, parity any, type tetrahedral } }, 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, 67, 68, 69, 70 }, conformers { { x { { 84597, 10, -4 }, { 72906, 10, -4 }, { 4869, 10, -3 }, { 4084, 10, -3 }, { 79844, 10, -4 }, { 57489, 10, -4 }, { 3137, 10, -3 }, { 3137, 10, -3 }, { 4812, 10, -3 }, { 74844, 10, -4 }, { 3137, 10, -3 }, { 4003, 10, -3 }, { 2271, 10, -3 }, { 4003, 10, -3 }, { 2271, 10, -3 }, { 3137, 10, -3 }, { 2271, 10, -3 }, { 4003, 10, -3 }, { 4003, 10, -3 }, { 4003, 10, -3 }, { 57631, 10, -4 }, { 4503, 10, -3 }, { 3194, 10, -3 }, { 3503, 10, -3 }, { 6293, 10, -3 }, { 65062, 10, -4 }, { 47786, 10, -4 }, { 59184, 10, -4 }, { 64017, 10, -4 }, { 66844, 10, -4 }, { 75325, 10, -4 }, { 73152, 10, -4 }, { 43596, 10, -4 }, { 3665, 10, -3 }, { 26947, 10, -4 }, { 39406, 10, -4 }, { 2, 10, 0 }, { 32459, 10, -4 }, { 22756, 10, -4 }, { 36739, 10, -4 }, { 46136, 10, -4 }, { 4215, 10, -3 }, { 20589, 10, -4 }, { 16604, 10, -4 }, { 4215, 10, -3 }, { 46136, 10, -4 }, { 16604, 10, -4 }, { 20589, 10, -4 }, { 36739, 10, -4 }, { 26, 10, -1 }, { 1961, 10, -3 }, { 1734, 10, -3 }, { 2581, 10, -3 }, { 3693, 10, -3 }, { 45399, 10, -4 }, { 4313, 10, -3 }, { 53814, 10, -4 }, { 26043, 10, -4 }, { 31386, 10, -4 }, { 53168, 10, -4 }, { 58648, 10, -4 }, { 66412, 10, -4 }, { 74441, 10, -4 }, { 49169, 10, -4 }, { 4724, 10, -3 }, { 25238, 10, -4 }, { 45422, 10, -4 }, { 13984, 10, -4 }, { 34168, 10, -4 }, { 1845, 10, -3 } }, y { { -22743, 10, -4 }, { -9294, 10, -4 }, { -17903, 10, -4 }, { 29291, 10, -4 }, { 13157, 10, -4 }, { 24517, 10, -4 }, { -47903, 10, -4 }, { -17903, 10, -4 }, { 2975, 10, -4 }, { 4497, 10, -4 }, { -27903, 10, -4 }, { -32903, 10, -4 }, { -32903, 10, -4 }, { -42903, 10, -4 }, { -42903, 10, -4 }, { -57903, 10, -4 }, { -62903, 10, -4 }, { -62903, 10, -4 }, { -12903, 10, -4 }, { -2903, 10, -4 }, { -116, 10, -4 }, { 12485, 10, -4 }, { 2975, 10, -4 }, { 12485, 10, -4 }, { -8596, 10, -4 }, { 6576, 10, -4 }, { 22098, 10, -4 }, { -17868, 10, -4 }, { 16521, 10, -4 }, { -24296, 10, -4 }, { -18997, 10, -4 }, { 20588, 10, -4 }, { 38904, 10, -4 }, { 46097, 10, -4 }, { 43678, 10, -4 }, { 5571, 10, -3 }, { 50871, 10, -4 }, { 62903, 10, -4 }, { 60484, 10, -4 }, { -24803, 10, -4 }, { -3398, 10, -3 }, { -27077, 10, -4 }, { -27077, 10, -4 }, { -3398, 10, -3 }, { -48729, 10, -4 }, { -41827, 10, -4 }, { -41827, 10, -4 }, { -48729, 10, -4 }, { -54803, 10, -4 }, { -14803, 10, -4 }, { -57534, 10, -4 }, { -66003, 10, -4 }, { -68273, 10, -4 }, { -68273, 10, -4 }, { -66003, 10, -4 }, { -57534, 10, -4 }, { -5001, 10, -4 }, { 1059, 10, -4 }, { 17501, 10, -4 }, { -19368, 10, -4 }, { 19621, 10, -4 }, { -30481, 10, -4 }, { 26653, 10, -4 }, { 36186, 10, -4 }, { 4392, 10, -3 }, { 37718, 10, -4 }, { 5721, 10, -3 }, { 49372, 10, -4 }, { 68863, 10, -4 }, { 64944, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 5, 9, 9, 10, 20, 21, 22, 23, 25, 26, 28, 29, 30, 34, 34, 35, 36, 37, 38 }, aid2 { 25, 31, 10, 32, 20, 22, 26, 23, 26, 24, 24, 28, 29, 30, 32, 31, 35, 36, 37, 38, 39, 39 } } } } } }, 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 { 823, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 10 }, { 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 '00000371E07BB800440000000000000000000000000162C480003C40 0000000000000001FC00001E06140000000C2AE1DE26328D93DC1408AD032DF2DE048380A0272F 3068D8B9BE6EDA0A66FAE1F7BB97318866D619F8E9C7BCD9A39E00000000000000000000000000 000000000000000000'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 "benzyl 1-[(5-chloro-2-thienyl)-isoxazol-3-yl-methyl]-5-[(1-isopropyl-4-piperidyl)car bamoyl]pyrrole-2-carboxylate" }, { 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-chloro-2-thiophenyl)-(3-isoxazolyl)methyl]-5-[oxo-[( 1-propan-2-yl-4-piperidinyl)amino]methyl]-2-pyrrolecarboxylic acid (phenylmethyl) ester" }, { 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 "benzyl 1-[(5-chlorothiophen-2-yl)-(1,2-oxazol-3-yl)methyl]-5-[(1-propan-2-ylpiperidi n-4-yl)carbamoyl]pyrrole-2-carboxylate" }, { 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 "benzyl 1-[(5-chlorothiophen-2-yl)-(1,2-oxazol-3-yl)methyl]-5-[(1-propan-2-ylpiperidi n-4-yl)carbamoyl]pyrrole-2-carboxylate" }, { 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 "(phenylmethyl) 1-[(5-chloranylthiophen-2-yl)-(1,2-oxazol-3-yl)methyl]-5-[(1-propan-2-ylpiper idin-4-yl)carbamoyl]pyrrole-2-carboxylate" }, { 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-chloro-2-thienyl)-isoxazol-3-yl-methyl]-5-[(1-isopro pyl-4-piperidyl)carbamoyl]pyrrole-2-carboxylic acid benzyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C29H31ClN4O4S/c1-19(2)33-15-12-21(13-16-33)31-28( 35)23-8-9-24(29(36)37-18-20-6-4-3-5-7-20)34(23)27(22-14-17-38-32-22)25-10-11-2 6(30)39-25/h3-11,14,17,19,21,27H,12-13,15-16,18H2,1-2H3,(H,31,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RHEDMDTWUNYDDC-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 { 58, 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 "566.1754544" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H31ClN4O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "567.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)N1CCC(CC1)NC(=O)C2=CC=C(N2C(C3=NOC=C3)C4=CC=C(S4)Cl)C (=O)OCC5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)N1CCC(CC1)NC(=O)C2=CC=C(N2C(C3=NOC=C3)C4=CC=C(S4)Cl)C (=O)OCC5=CC=CC=C5" }, { 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 { 118, 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 "566.1754544" } }, count { heavy-atom 39, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }