Select File to upload

Please, Upload files* in either ".sdf", or ".mol" format.

*Warning: Uploaded filename should not contain any special character i.e. @%$_^.-~ Files are temporary saved on the server and deleted after processing. Maximum allowed upload size is 10MB (~2000 compounds).

Enable Filtering

Molecular Weight:	< ≤ = ≥ >	ALL VALUES 0123456789101112131415161718192021222324252627282930313233343536373839404142434445464748495051525354555657585960616263646566676869707172737475767778798081828384858687888990919293949596979899100101102103104105106107108109110111112113114115116117118119120121122123124125126127128129130131132133134135136137138139140141142143144145146147148149150151152153154155156157158159160161162163164165166167168169170171172173174175176177178179180181182183184185186187188189190191192193194195196197198199200201202203204205206207208209210211212213214215216217218219220221222223224225226227228229230231232233234235236237238239240241242243244245246247248249250251252253254255256257258259260261262263264265266267268269270271272273274275276277278279280281282283284285286287288289290291292293294295296297298299300301302303304305306307308309310311312313314315316317318319320321322323324325326327328329330331332333334335336337338339340341342343344345346347348349350351352353354355356357358359360361362363364365366367368369370371372373374375376377378379380381382383384385386387388389390391392393394395396397398399400401402403404405406407408409410411412413414415416417418419420421422423424425426427428429430431432433434435436437438439440441442443444445446447448449450451452453454455456457458459460461462463464465466467468469470471472473474475476477478479480481482483484485486487488489490491492493494495496497498499500501502503504505506507508509510511512513514515516517518519520521522523524525526527528529530531532533534535536537538539540541542543544545546547548549550551552553554555556557558559560561562563564565566567568569570571572573574575576577578579580581582583584585586587588589590591592593594595596597598599600601602603604605606607608609610611612613614615616617618619620621622623624625626627628629630631632633634635636637638639640641642643644645646647648649650651652653654655656657658659660661662663664665666667668669670671672673674675676677678679680681682683684685686687688689690691692693694695696697698699700701702703704705706707708709710711712713714715716717718719720721722723724725726727728729730731732733734735736737738739740741742743744745746747748749750751752753754755756757758759760761762763764765766767768769770771772773774775776777778779780781782783784785786787788789790791792793794795796797798799800801802803804805806807808809810811812813814815816817818819820821822823824825826827828829830831832833834835836837838839840841842843844845846847848849850851852853854855856857858859860861862863864865866867868869870871872873874875876877878879880881882883884885886887888889890891892893894895896897898899900901902903904905906907908909910911912913914915916917918919920921922923924925926927928929930931932933934935936937938939940941942943944945946947948949950951952953954955956957958959960961962963964965966967968969970971972973974975976977978979980981982983984985986987988989990991992993994995996997998999
Number of Charges:	< ≤ = ≥ >	ALL VALUES 0123456789
Number of C Atoms:	< ≤ = ≥ >	ALL VALUES 0123456789101112131415161718192021222324252627282930313233343536373839404142434445464748495051525354555657585960616263646566676869707172737475767778798081828384858687888990919293949596979899100101102103104105106107108109110111112113114115116117118119120121122123124125126127128129130131132133134135136137138139140141142143144145146147148149150151152153154155156157158159160161162163164165166167168169170171172173174175176177178179180181182183184185186187188189190191192193194195196197198199200201202203204205206207208209210211212213214215216217218219220221222223224225226227228229230231232233234235236237238239240241242243244245246247248249250251252253254255256257258259260261262263264265266267268269270271272273274275276277278279280281282283284285286287288289290291292293294295296297298299300301302303304305306307308309310311312313314315316317318319320321322323324325326327328329330331332333334335336337338339340341342343344345346347348349350351352353354355356357358359360361362363364365366367368369370371372373374375376377378379380381382383384385386387388389390391392393394395396397398399400401402403404405406407408409410411412413414415416417418419420421422423424425426427428429430431432433434435436437438439440441442443444445446447448449450451452453454455456457458459460461462463464465466467468469470471472473474475476477478479480481482483484485486487488489490491492493494495496497498499500501502503504505506507508509510511512513514515516517518519520521522523524525526527528529530531532533534535536537538539540541542543544545546547548549550551552553554555556557558559560561562563564565566567568569570571572573574575576577578579580581582583584585586587588589590591592593594595596597598599600601602603604605606607608609610611612613614615616617618619620621622623624625626627628629630631632633634635636637638639640641642643644645646647648649650651652653654655656657658659660661662663664665666667668669670671672673674675676677678679680681682683684685686687688689690691692693694695696697698699700701702703704705706707708709710711712713714715716717718719720721722723724725726727728729730731732733734735736737738739740741742743744745746747748749750751752753754755756757758759760761762763764765766767768769770771772773774775776777778779780781782783784785786787788789790791792793794795796797798799800801802803804805806807808809810811812813814815816817818819820821822823824825826827828829830831832833834835836837838839840841842843844845846847848849850851852853854855856857858859860861862863864865866867868869870871872873874875876877878879880881882883884885886887888889890891892893894895896897898899900901902903904905906907908909910911912913914915916917918919920921922923924925926927928929930931932933934935936937938939940941942943944945946947948949950951952953954955956957958959960961962963964965966967968969970971972973974975976977978979980981982983984985986987988989990991992993994995996997998999
Number of RNH2:	< ≤ = ≥ >	ALL VALUES 0123456789
Number of R2NH	< ≤ = ≥ >	ALL VALUES 0123456789
Number of R3N	< ≤ = ≥ >	ALL VALUES 0123456789
Number of ROPO3	< ≤ = ≥ >	ALL VALUES 0123456789
Number of ROH	< ≤ = ≥ >	ALL VALUES 0123456789
Number of RCHO	< ≤ = ≥ >	ALL VALUES 0123456789
Number of RCOR	< ≤ = ≥ >	ALL VALUES 0123456789
Number of RCOOH	< ≤ = ≥ >	ALL VALUES 0123456789
Number of RCOOR	< ≤ = ≥ >	ALL VALUES 0123456789
Number of ROR	< ≤ = ≥ >	ALL VALUES 0123456789
Number of RINGS	< ≤ = ≥ >	ALL VALUES 0123456789
Number of AROMATIC	< ≤ = ≥ >	ALL VALUES 0123456789
Hydrogen Bond Donors	< ≤ = ≥ >	ALL VALUES 012345678910111213141516171819202122232425262728293031323334353637383940414243444546474849505152535455565758596061626364656667686970717273747576777879
Hydrogen Bond Acceptors	< ≤ = ≥ >	ALL VALUES 012345678910111213141516171819202122232425262728293031323334353637383940414243444546474849505152535455565758596061626364656667686970717273747576777879
Partition coefficient log P	< ≤ = ≥ >	ALL VALUES 012345678910111213141516171819202122232425262728293031323334353637383940414243444546474849
Polar surface Area	< ≤ = ≥ >	ALL VALUES 0123456789101112131415161718192021222324252627282930313233343536373839404142434445464748495051525354555657585960616263646566676869707172737475767778798081828384858687888990919293949596979899100101102103104105106107108109110111112113114115116117118119120121122123124125126127128129130131132133134135136137138139140141142143144145146147148149150151152153154155156157158159160161162163164165166167168169170171172173174175176177178179180181182183184185186187188189190191192193194195196197198199200201202203204205206207208209210211212213214215216217218219220221222223224225226227228229230231232233234235236237238239240241242243244245246247248249250251252253254255256257258259260261262263264265266267268269270271272273274275276277278279280281282283284285286287288289290291292293294295296297298299

Enable Substructure Advanced Filtering

*Warning: Uploaded filename should not contain any special character i.e. @%$_^.-~ Files are temporary saved on the server and deleted after processing. Maximum allowed upload size is 10MB (~2000 compounds).

Enable van der Waals Advanced Filtering

van der Waals Energy Threshold:

1 Kcal/mol 2 Kcal/mol 3 Kcal/mol 4 Kcal/mol 5 Kcal/mol 6 Kcal/mol 7 Kcal/mol 8 Kcal/mol 9 Kcal/mol 10 Kcal/mol 11 Kcal/mol 12 Kcal/mol 13 Kcal/mol 14 Kcal/mol 15 Kcal/mol 16 Kcal/mol 17 Kcal/mol 18 Kcal/mol 19 Kcal/mol 20 Kcal/mol 21 Kcal/mol 22 Kcal/mol 23 Kcal/mol 24 Kcal/mol 25 Kcal/mol 26 Kcal/mol 27 Kcal/mol 28 Kcal/mol 29 Kcal/mol 30 Kcal/mol 31 Kcal/mol 32 Kcal/mol 33 Kcal/mol 34 Kcal/mol 35 Kcal/mol 36 Kcal/mol 37 Kcal/mol 38 Kcal/mol 39 Kcal/mol 40 Kcal/mol 41 Kcal/mol 42 Kcal/mol 43 Kcal/mol 44 Kcal/mol 45 Kcal/mol 46 Kcal/mol 47 Kcal/mol 48 Kcal/mol 49 Kcal/mol 50 Kcal/mol 51 Kcal/mol 52 Kcal/mol 53 Kcal/mol 54 Kcal/mol 55 Kcal/mol 56 Kcal/mol 57 Kcal/mol 58 Kcal/mol 59 Kcal/mol 60 Kcal/mol 61 Kcal/mol 62 Kcal/mol 63 Kcal/mol 64 Kcal/mol 65 Kcal/mol 66 Kcal/mol 67 Kcal/mol 68 Kcal/mol 69 Kcal/mol 70 Kcal/mol 71 Kcal/mol 72 Kcal/mol 73 Kcal/mol 74 Kcal/mol 75 Kcal/mol 76 Kcal/mol 77 Kcal/mol 78 Kcal/mol 79 Kcal/mol 80 Kcal/mol 81 Kcal/mol 82 Kcal/mol 83 Kcal/mol 84 Kcal/mol 85 Kcal/mol 86 Kcal/mol 87 Kcal/mol 88 Kcal/mol 89 Kcal/mol 90 Kcal/mol 91 Kcal/mol 92 Kcal/mol 93 Kcal/mol 94 Kcal/mol 95 Kcal/mol 96 Kcal/mol 97 Kcal/mol 98 Kcal/mol 99 Kcal/mol 100 Kcal/mol

van der Waals Radii Tolerance:

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 % 71 % 72 % 73 % 74 % 75 % 76 % 77 % 78 % 79 % 80 % 81 % 82 % 83 % 84 % 85 % 86 % 87 % 88 % 89 % 90 % 91 % 92 % 93 % 94 % 95 % 96 % 97 % 98 % 99 % 100 % 101 % 102 % 103 % 104 % 105 % 106 % 107 % 108 % 109 % 110 % 111 % 112 % 113 % 114 % 115 % 116 % 117 % 118 % 119 % 120 % 121 % 122 % 123 % 124 % 125 % 126 % 127 % 128 % 129 % 130 % 131 % 132 % 133 % 134 % 135 % 136 % 137 % 138 % 139 % 140 %

Enable Toxicity Filtering with Organic Toxic Compounds

1. N#N dinitrogen
2. C(=O)F formyl fluoride-Michael acceptor
3. C(=O)Cl formyl chloride-Michael acceptor
4. C(=O)Br formyl bromide-Michael acceptor
5. O1CC1 oxirane
6. C/N=N/C diazene
7. c1ccc2c(c1)cc1c(c2)cccc1 anthracene
8. C1=CC(=O)C=CC1=O quinone
9. c1cc(ccc1O)O hydroquinone
10. C=CC(=O)C butenone--Michael acceptor
11. CCOOCC O-O heteroatom
12. CCNNCC hydrazine-N-N heteroatom
13. CCNOCC N-O heteroatom
14. C=CCl chloroethane--Michael acceptor
15. C=CF fuoroethane-Michael acceptor
16. C=CBr bromoethane-Michael acceptor
17. C=CC#N acrylonitrile-Michael acceptor
18. C=C[N+](=O)[O-] nitroethene-Michael acceptor
19. CCSSCC disulfane-S-S heteroatom
20. c1ccc2c(c1)OCO2 benzo-dioxane
21. N(C(=S)NC)C thiourea
22. c1(c(ccs1)C(=O)C)N 2-amino-3-carbonyl thiophene
23. c1cc(c(cc1)O)O catechol
24. s1c(ncc1)N aminothiazole
25. S1C(=S)NC(=O)C1 rhodanine

Enable Hierarchical Clustering

Distance Selection:	Select Distances... 1. Soergel (Tanimoto Coefficient) 2. Normalised Hamming (Dice Coefficient) 3. Non metric 1 (Cosine Coefficient) 4. Non metric 2 (Simple Matching Coefficient)
Clustering Linkage Selection:	Select Linkage... 1. Ward 2. Single 3. Complete 4. Average 5. Mcquitty
Clustering Threshold:	Select Clusters... 10.990.980.970.960.950.940.930.920.910.90.890.880.870.860.850.840.830.820.810.80.790.780.770.760.750.740.730.720.710.70.690.680.670.660.650.640.630.620.610.60.590.580.570.560.550.540.530.520.510.50.490.480.470.460.450.440.430.420.410.40.390.380.370.360.350.340.330.320.310.30.290.280.270.260.250.240.230.220.210.20.190.180.170.160.150.140.130.120.11

Enable Graphical representations of molecular properties

In this Step the following graphical represenations are presented:
PCA2 vs PCA1 Principle Component Analysis (PCA) first component (PCA1) against the second component (PCA2), based on the tanimoto coefficient (distance).
PSA vs logPLogarithm of the calculated Partition coefficient (logP) against the Polar Surface Area (PSA).
PSA vs MW Molecular Weight (MW) against the Polar Surface Area (PSA).
logP vs MWMolecular Weight (MW) against Logarithm of the calculated Partition coefficeint (logP).
Plots are created by using the Raphaël javascript library.