*** Starting Library Design b1.0 ***
Pool opened : uc.demo
Doing string search for supplier: FLUKA.
Finished Supplier search. hitlist = 25.
Doing molecular weight search.
Removed cpds with mw less than 100.
Removed cpds with mw more than 450. hitlist = 25.
Doing clogP search.
Removed cpds with ClogP less than -2.
Removed cpds with ClogP more than 3. hitlist = 16.
Doing clogP error search.
Removed cpds with ClogP error more than "-57P;Error uncertain for charged
structures."
hitlist = 13.
Doing H-bond Donor search.
Removed cpds with hbd count less than 1.
Removed cpds with hbd count more than 5. hitlist = 9.
Doing H-bond Acceptor search.
Removed cpds with hba count less than 1.
Removed cpds with hba count more than 10. hitlist = 8.
Doing rotatable bond search.
Removed cpds with rotatable bond count less than 0.
Removed cpds with rotatable bond count more than 9. hitlist = 8.
Doing formal charge search.
Removed cpds with formal crg count less than 0.
Removed cpds with formal crg count more than 2. hitlist = 8.
Doing price per gram search.
Removed cpds with price per gram more than $US 101. hitlist = 8.
Removing compounds with phosphoric_acid groups.
Doing SMARTS search for [P;$(P(=O)(O)[O;H1&-0,H0&-1])].
Target not found.
Finished SMARTS search. hitlist = 8.
Removing compounds with phosphoric_ester groups.
Doing SMARTS search for [P;$(P(=O)(O)O*)].
Target not found.
Finished SMARTS search. hitlist = 8.
Removing compounds with acid_halide groups.
Doing SMARTS search for [C;$(C=[O;D1;$(O=C)]);$(C[!#6;$([F,Cl,Br,I])]);$(C[#6,#1])].
Target not found.
Finished SMARTS search. hitlist = 8.
Removing compounds with sulfonic_acid groups.
Doing SMARTS search for [S;$(S(=O)(=O)[O;H1&-0,H0&-1])].
Target not found.
Finished SMARTS search. hitlist = 8.
Removing compounds with sulfonic_ester groups.
Doing SMARTS search for [S;$(S(=O)(=O)O*)].
Target not found.
Finished SMARTS search. hitlist = 8.
Removing compounds with anhydride groups.
Doing SMARTS search for [C;$(C=[O;D1;$(O=C)]);$(CO[C;$(C=[O;D1;$(O=C)])])].
Target not found.
Finished SMARTS search. hitlist = 8.
Removing compounds with peroxide groups.
Doing SMARTS search for [O;$(O[O;H1&-0,H0&-1])].
Target not found.
Finished SMARTS search. hitlist = 8.
Removing compounds with nonstandardatom groups.
Doing SMARTS search for [!#1;!#2;!#3;!#5;!#6;!#7;!#8;!#9;!#11;!#12;!#15;!#16;!#17;!#19;!#20;!#35;!#53].
Target not found.
Finished SMARTS search. hitlist = 8.
Removing compounds with azide groups.
Doing SMARTS search for [N;$(N=[N+]=[N-])].
Target not found.
Finished SMARTS search. hitlist = 8.
Removing compounds with azo groups.
Doing SMARTS search for [N;D2;$(N=[N;D2]);!$(N[!#6;$([N,O,S,[!#6;$([F,Cl,Br,I])],P])]);!$(N=N[!#6;$([N,O,S,[!#6;$([F,Cl,Br,I])],P])])].
Target not found.
Finished SMARTS search. hitlist = 8.
Removing compounds with unbranched_chain groups.
Doing SMARTS search for [R0;D2][R0;D2][R0;D2][R0;D2].
Target not found.
Finished SMARTS search. hitlist = 8.
Removing compounds with four_halides groups.
Doing SMARTS search for [!#6;$([F,Cl,Br,I])].[!#6;$([F,Cl,Br,I])].[!#6;$([F,Cl,Br,I])].[!#6;$([F,Cl,Br,I])].
Target not found.
Finished SMARTS search. hitlist = 8.
Removing compounds with two_charges groups.
Doing SMARTS search for [*&$(*=*)&$(*[O;H1&-0,H0&-1]),C;H1,H2;$(C([C;$(C=[O;D1;$(O=C)])])[C;$(C=[O;D1;$(O=C)])]),n,N&!D3&!$(N*=[!#6])].[*&$(*=*)&$(*[O;H1&-0,H0&-1]),C;H1,H2;$(C([C;$(C=[O;D1;$(O=C)])])[C;$(C=[O;D1;$(O=C)])]),n,N&!D3&!$(N*=[!#6])].
Target not found.
Finished SMARTS search. hitlist = 8.
Removing compounds with long_chain groups.
Doing SMARTS search for [A;R0][A;R0][A;R0][A;R0][A;R0][A;R0][A;R0][A;R0].
Target not found.
Finished SMARTS search. hitlist = 8.
Removing compounds with two_nitros groups.
Doing SMARTS search for [N;+0,+1;$(N(=O)~[O;H0;-0,-1])].[N;+0,+1;$(N(=O)~[O;H0;-0,-1])].
Finished SMARTS search. hitlist = 7.
Removing compounds with dipeptide groups.
Doing SMARTS search for O=CCNC(=O)CN.
Target not found.
Finished SMARTS search. hitlist = 7.
Removing compounds with macrocycle groups.
Doing SMARTS search for [r8,r9,r10,r11,r12,r13,r14,r15,r16,r17,r18].
Target not found.
Finished SMARTS search. hitlist = 7.
Histlist: Previous | Next
$SMI<Nc1ccc(cc1)S(=O)(=O)Nc2cnc3ccccc3n2>
$NAM<2SULFANILAMIDOQUINOXALINE>
$FCD<MFCD00055406>
AMW<300.341>
|
$SMI<COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1>
$NAM<SULFADIMETHOXINE>
$FCD<MFCD00057345>
AMW<310.334>
|
$SMI<O=S(=O)(NS(=O)(=O)c1ccccc1)c2ccccc2>
$NAM<DIBENZENESULFONIMIDE>
$FCD<MFCD00025019>
AMW<297.354>
|
$SMI<OCC1OC(Oc2ccc(cc2)[N+](=O)[O-])C(O)C(O)C1O>
$NAM<MAYBRIDGEBTB11991>
$FCD<MFCD00066002>
AMW<301.255>
|
$SMI<OCC1OC(Oc2ccccc2)C(O)C(O)C1O>
$NAM<MAYBRIDGENRB05164>
$FCD<MFCD00047518>
AMW<256.258>
|
$SMI<Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O>
$NAM<ALIZARIN>
$FCD<MFCD00001201>
AMW<240.217>
|
$SMI<CN(C)c1cccc2c(cccc12)S(=O)(=O)NN>
$NAM<DANSYLHYDRAZINE>
$FCD<MFCD00003986>
AMW<265.336>
|
*** Finished Library Design 0.0 ***