File: sample_mmps_sym.csv

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rdkit 201809.1%2Bdfsg-6
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file content (24 lines) | stat: -rw-r--r-- 3,368 bytes parent folder | download | duplicates (9) 
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Cc1cccn2cc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)nc12,Cc1cccn2cc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc12,2963575,1156028,[*:1]c1cccc([*:2])c1>>[*:1]c1ccc([*:2])cc1,[*:1]c1cn2cccc(C)c2n1.[*:2]S(=O)(=O)N1CCCCC1
Cc1cccn2cc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc12,Cc1cccn2cc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)nc12,1156028,2963575,[*:1]c1ccc([*:2])cc1>>[*:1]c1cccc([*:2])c1,[*:1]c1cn2cccc(C)c2n1.[*:2]S(=O)(=O)N1CCCCC1
c1cc2c(ncnc2NCc2cccnc2)s1,c1cc2c(ncnc2NCc2ccccc2)s1,2531831,2139597,[*:1]Cc1cccnc1>>[*:1]Cc1ccccc1,[*:1]Nc1ncnc2sccc21
c1cc2c(ncnc2NCc2ccccc2)s1,c1cc2c(ncnc2NCc2cccnc2)s1,2139597,2531831,[*:1]Cc1ccccc1>>[*:1]Cc1cccnc1,[*:1]Nc1ncnc2sccc21
Cc1cc(C)n(Cc2ccc(C(=O)O)o2)n1,Cc1cc(C)n(Cc2ccc(C(=O)O)cc2)n1,658387,615212,[*:1]Cc1ccc(C(=O)O)o1>>[*:1]Cc1ccc(C(=O)O)cc1,[*:1]n1nc(C)cc1C
Cc1cc(C)n(Cc2ccc(C(=O)O)cc2)n1,Cc1cc(C)n(Cc2ccc(C(=O)O)o2)n1,615212,658387,[*:1]Cc1ccc(C(=O)O)cc1>>[*:1]Cc1ccc(C(=O)O)o1,[*:1]n1nc(C)cc1C
O=C(O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1,NC(=O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1,2881039,2787356,[*:1]c1ccc(C(=O)O)cc1>>[*:1]c1ccc(C(N)=O)cc1,[*:1]NC(=O)C1COc2ccccc2O1
NC(=O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1,O=C(O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1,2787356,2881039,[*:1]c1ccc(C(N)=O)cc1>>[*:1]c1ccc(C(=O)O)cc1,[*:1]NC(=O)C1COc2ccccc2O1
O=C(O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1,NC(=O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1,2881039,2787356,[*:1]C(=O)O>>[*:1]C(N)=O,[*:1]c1ccc(NC(=O)C2COc3ccccc3O2)cc1
NC(=O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1,O=C(O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1,2787356,2881039,[*:1]C(N)=O>>[*:1]C(=O)O,[*:1]c1ccc(NC(=O)C2COc3ccccc3O2)cc1
Cc1cc(C)n(Cc2ccc(C(=O)O)o2)n1,Cc1cc(C)n(Cc2ccc(C(=O)O)cc2)n1,658387,615212,[*:1]c1ccc(C(=O)O)o1>>[*:1]c1ccc(C(=O)O)cc1,[*:1]Cn1nc(C)cc1C
Cc1cc(C)n(Cc2ccc(C(=O)O)cc2)n1,Cc1cc(C)n(Cc2ccc(C(=O)O)o2)n1,615212,658387,[*:1]c1ccc(C(=O)O)cc1>>[*:1]c1ccc(C(=O)O)o1,[*:1]Cn1nc(C)cc1C
Nc1ccc(-c2cc3ccccc3oc2=O)cc1,O=c1oc2ccccc2cc1-c1ccc(O)cc1,310860,4055843,[*:1]N>>[*:1]O,[*:1]c1ccc(-c2cc3ccccc3oc2=O)cc1
O=c1oc2ccccc2cc1-c1ccc(O)cc1,Nc1ccc(-c2cc3ccccc3oc2=O)cc1,4055843,310860,[*:1]O>>[*:1]N,[*:1]c1ccc(-c2cc3ccccc3oc2=O)cc1
c1cc2c(ncnc2NCc2cccnc2)s1,c1cc2c(ncnc2NCc2ccccc2)s1,2531831,2139597,[*:1]NCc1cccnc1>>[*:1]NCc1ccccc1,[*:1]c1ncnc2sccc21
c1cc2c(ncnc2NCc2ccccc2)s1,c1cc2c(ncnc2NCc2cccnc2)s1,2139597,2531831,[*:1]NCc1ccccc1>>[*:1]NCc1cccnc1,[*:1]c1ncnc2sccc21
Nc1ccc(-c2cc3ccccc3oc2=O)cc1,O=c1oc2ccccc2cc1-c1ccc(O)cc1,310860,4055843,[*:1]c1ccc(N)cc1>>[*:1]c1ccc(O)cc1,[*:1]c1cc2ccccc2oc1=O
O=c1oc2ccccc2cc1-c1ccc(O)cc1,Nc1ccc(-c2cc3ccccc3oc2=O)cc1,4055843,310860,[*:1]c1ccc(O)cc1>>[*:1]c1ccc(N)cc1,[*:1]c1cc2ccccc2oc1=O
Cc1cc(C)n(Cc2ccc(C(=O)O)o2)n1,Cc1cc(C)n(Cc2ccc(C(=O)O)cc2)n1,658387,615212,[*:1]c1ccc([*:2])o1>>[*:1]c1ccc([*:2])cc1,[*:1]Cn1nc(C)cc1C.[*:2]C(=O)O
Cc1cc(C)n(Cc2ccc(C(=O)O)cc2)n1,Cc1cc(C)n(Cc2ccc(C(=O)O)o2)n1,615212,658387,[*:1]c1ccc([*:2])cc1>>[*:1]c1ccc([*:2])o1,[*:1]Cn1nc(C)cc1C.[*:2]C(=O)O
c1cc2c(ncnc2NCc2cccnc2)s1,c1cc2c(ncnc2NCc2ccccc2)s1,2531831,2139597,[*:1]c1cccnc1>>[*:1]c1ccccc1,[*:1]CNc1ncnc2sccc21
c1cc2c(ncnc2NCc2ccccc2)s1,c1cc2c(ncnc2NCc2cccnc2)s1,2139597,2531831,[*:1]c1ccccc1>>[*:1]c1cccnc1,[*:1]CNc1ncnc2sccc21
Cc1cc(C)n(Cc2ccc(C(=O)O)o2)n1,Cc1cc(C)n(Cc2ccc(C(=O)O)cc2)n1,658387,615212,[*:1]Cc1ccc([*:2])o1>>[*:1]Cc1ccc([*:2])cc1,[*:2]C(=O)O.[*:1]n1nc(C)cc1C
Cc1cc(C)n(Cc2ccc(C(=O)O)cc2)n1,Cc1cc(C)n(Cc2ccc(C(=O)O)o2)n1,615212,658387,[*:1]Cc1ccc([*:2])cc1>>[*:1]Cc1ccc([*:2])o1,[*:2]C(=O)O.[*:1]n1nc(C)cc1C