Filtrage: proprits physico-chimiques
Chart5
0.275482847929.31535801218.520060982420.849650349718.174157303420.35014824423.141755039423.88255416195.486666666716.040855910228.768278164221.8601788494
0.094835552214.6445497638.45052615928.513986014MW
>50007.885643295617.89864448182.83637400230.00333333332.813661738915.40919732738.5062090438
0.00018252960.01473037020.01041163130.013986014MW
100.01404494380.20670647680.0253932938000.01678499050.07803999980.3258390355
0.00053618080.05571922630.09667943330.0979020979HBdon
>50.13342696630.23176180730.00483681790.00285062710.00666666670.03294831470.04727970790.3367003367
0.02031782975.07429230182.41252370512.6818181818RotBond
>150.66713483152.1161314578.37132250690.36202964650.060.97042111682.72627327673.3072662105
0.00452901650.54374279490.18889673890.6993006993cycles
>60.03511235960.67075207750.40750190450.03135689850.03333333330.19209489110.50355737080.6028022157
0.00420958971.69014986550.68493660060.3041958042SingleChain>70.04213483150.92548127110.03023011160.25655644240.12666666670.11687326710.42209956081.0481155642
0.0110658590.66478801080.34878964790.2727272727ring size
>70.09831460670.30170793840.00120920450.04561003420.30333333330.22846237050.20563824760.5403497339
0.00292047412.04431920070.16063659690.3531468531halogene
>70.03511235960.325197310700.59578107180.050.08361411930.06322948890.3249339271
0.001562910.76726015110.02528539030.041958042CF3CF2CF20.04915730340.126842610800.00570125430.02333333330.02051498840.00854452550.1321458311
0.102376307711.62482387618.40553303839.3216783217Reactive0.035112359611.89032029064.730407864715.801026225812.15666666679.01820238977.003093118213.3965099019
ACD 87657,0000000
Akos Lithuania 156140,0000
Akos Re-synthetic 134465,0000
Akos OWHp 28600,0000
#REF!
Asinex Pre-formated 14240,0000
Asinex Gold 191576,0000
Asinex Platinum 82699,0000
Bionet 35080,0000
Chembridge DVS 30000,0000
Chembridge Express 321716,0000
Chemical Diversity Clab 175551,0000
Chemical Diversity IDC 110484,0000
Chart6
123.691573970720.462563.023807726836.309767993125.572255264435.565044195934.768858030223.8350294591.638089015327.26644322226.299817184623.6958774758
logP
>610.15175950059.272539.199308997318.115684397610.792477093718.81354387718.17184019258.08784145690.766211159811.73374846799.184643510110.8302625518
MW
>5009.70240802778.11539.14396169330.04877159412.40073943162.125571162654.67975089031.39260846281.220526904212.56905194813.76965265082.8385536619
Weight
>6001.78086534621.584.00345501356.14339760242.010126989219.265266802917.47670693830.16068559190.46809835681.68919507652.96983546620.2216720405
MW
100.29221629520.05250.00251578660.0410228360.15672721430.18355311980.0674807720.0535618640.38233987920.15509459610.06946983550.008636573
HBdon
>50.34597306650.5100.00364647430.09885870440.54805576890.07723702820.10712372790.40633183430.13011681470.07038391220.0028788577
RotBond
>152.91664943692.8820.52294816644.74315146542.383861115625.448793886822.66378315091.23192287091.04390527773.20296480463.64625228520.356978351
cycles
>60.62302719540.710.26667337540.49500888830.81658897282.77022013362.529309419700.25370216281.10657380350.29707495430.0287885767
SingleChain>70.87664888561.29255.19677643880.58708236470.35364089370.05858078290.05691149451.49973219070.17049602091.15362497310.44789762340.2533394749
ring size
>70.34045955150.487500.0756643420.221829287900.00569114940.48205677560.10464576130.3520124540.15356489950.043182865
halogene
>70.27843250770.3350.07966657440.0756643420.2274553930.07290052980.09674954060.21424745580.00204186850.21318245980.05210237660.6016812529
CF3CF2CF20.08545948260.1325000.066709532200.005691149400.00255233560.10339639740.0127970750.0057577153
Reactive12.155922204311.377.596836817715.779205980214.659218775111.617220146610.922128815113.6582753082.827987891713.64077303337.300731261415.0708198987
#REF!
ChemStar 72549,0000000
ChemStar Plated 40000,0000
Comgenex 119247,0000
Enamine RS 109695,0000
Enamine S 124420,0000
Evotec Lead Discovery 76817,0000
Evotec Screening 122998,0000
G & J 1867,0000
IBS n 195899,0000
IBS S 172153,0000
IFlab 109400,0000
KeyOrganics 34736,0000
Chart7
13.68342604679.833430742318.010035230113.32003546123.048407027319.881818181810.417899846116.916687448414.350132626129.254958820125.40410841524.7535211268
5.32059301064.20075978969.34130457994.898049645412.30860151517.69090909095.4267787385.95062249424.8275862069logP
>613.58995994919.80486252231.3204225352
2.10002395461.82641729986.11722002781.994680851110.71831515614.66818181825.05741683445.86813481945.3846153846MW
>50017.798271989411.39975026320.088028169
0.31540283730.54792518992.14583110920.22163120574.416268199602.39690619940.97354639450.1856763926Weight
>6004.26179242481.59880518080
00.72326125070.170812426600.01611776720.01363636361.328282230416.94450305970.0265251989MW
100.07962635040.18314031780.088028169
0.16369008010.0730566920.66189815310.17730496450.38145382260.29772727272.30456572350.11509908110HBdon
>50.21392153830.1674705580.088028169
0.80381145030.81823495033.52300629870.33244680854.0348143771.34318181825.6398721441.73032285292.7055702918RotBond
>154.82274223643.36459123962.2007042254
0.07718719220.13150204560.80068324970.02216312060.73604469990.31590909090.80975494260.3059717240.0265251989cycles
>61.58064247770.35942511570
0.29677144610.63559322031.35582363620.17730496452.10605490791.06136363642.75442958050.35680715150.2387267905SingleChain>70.95908156350.68506231186.514084507
0.15570519820.23378141441.62271805270.02216312060.46204265840.55454545451.12465964250.16881198570.0265251989ring
size >70.34940517930.09744631880.088028169
0.41787548910.86206896551.03555033630.28812056740.34384569920.25681818180.32437551790.09591590090.0530503979halogene
>70.10933767510.09989471880
0.00931569560.27030976040.61919504640.13297872340.18804061680.13409090910.11443905130.05754954060CF3CF2CF20.05348038460.06120999930
10.163423917435.359438924623.45468132810.022163120617.1815397846.797727272728.686318614110.240940743211.9098143236Reactive20.750389218411.229341625223.9436619718
Maybridge 75142,0000000
Maybridge Intermediate 13688,0000
MDPI 9367,0000
Menai 4512,0000
Nanosyn Explore 18613,0000
Nanosyn Pharma 44000,0000
NCI DTP 126705,0000
Otava 104258,0000
Peakdale 3770,0000
#REF!
Pharmeks 84143,0000
Princeton 204215,0000
Ryan Intermediate 1136,0000
Chart8
15.93204309798.717280181129.614473400823.606978826720.15383285828.19231282141120.677083333322.747217679241.531124925512.563704005722.2293024852
7.04731989065.627980376713.88470098369.841416563210.714285714311.8572033235logP
>6logP
>66.39583333339.784993418216.78446734222.84502089498.75447282
6.14719492016.818415726116.060018666110.92463676026.42770719910.5172523758MW
>500MW
>5005.27083333339.666320954238.388827386511.4399653459.1564139013
1.60772790224.62451542083.20913202671.71870937922.80442485521.6739240095Weight
>600Weight
>6000.82291666672.078263991410.21033807370.27774946491.6273712073
0.094572229514.84613537340.03589633140.11265490050.39538501430.0011596287MW
100.13541666670.0618293510.119219960800.2842997892
0.99638598984.36378606470.10768899420.2715271960.63736928530.1072656535HBdon
>5HBdon
>50.26041666670.3041605170.3150813250.00382224030.3823341993
3.85381835389.16154928135.4562423724.26066610826.63944343622.3059216439RotBond
>15RotBond
>151.63541666672.722485938813.23341565193.04377739271.7597176609
0.59276522441.32423067690.55998276980.41740084921.27257799670.6360563348cycles
>6cycles
>60.27083333330.74095496431.4136081070.10192640911.1470025979
2.60242510224.60393152422.13224208492.34264421274.22392187360.6951973978SingleChain>7SingleChain>701.08799712790.34914417100.2303808637
0.68564866421.53006964220.76100222560.27441578321.90562613430.5525630693ring
size >7ring size
>70.093750.54948342570.05960998040.03567424320.2401843047
0.12159286660.6586846890.26563285230.21664403940.44939936050.1072656535halogene
>7halogene
>700.33407794490.19586136420.16053409440.0735258076
0.04221974530.34649559160.15794385810.10543343250.04753262470.0365283036CF3CF2CF2CF3CF2CF200.11069448320.10218853790.00254816020.039213764
16.176917620825.944286253415.794385813818.026228371719.533748163511.6820993918ReactiveReactive8.6562512.07966013817.542365664718.030781775614.464977207
Ryan Labo 59214
Sigma Aldrich 58298,0000000
Sigma Aldrich L 13929,0000
Sigma Aldrich R 69238,0000
Sigma Aldrich S 46284,0000
SPECS 172469,0000
#REF!
#REF!
Timtec MaxiVerse 9600,0000
Timtec Stock 100276,0000
Toslab 11743,0000
Tripos 78488,0000
World Molecules 20401,0000
Rules1
0.275482847929.31535801218.520060982420.84965034978.174157303420.35014824423.141755039423.88255416195.486666666716.040855910228.768278164221.8601788494
0.094835552214.6445497638.45052615928.51398601407.885643295617.89864448182.83637400230.00333333332.813661738915.40919732738.5062090438
0.00018252960.01473037020.01041163130.0139860140000.0313568985000.0005696350.0054306506
0.00003422430.09991033690.06767560330.08041958040.01404494380.20670647680.0253932938000.01678499050.07803999980.3258390355
0.00053618080.05571922630.09667943330.09790209790.13342696630.23176180730.00483681790.00285062710.00666666670.03294831470.04727970790.3367003367
0.02031782975.07429230182.41252370512.68181818180.66713483152.1161314578.37132250690.36202964650.060.97042111682.72627327673.3072662105
0.00452901650.54374279490.18889673890.69930069930.03511235960.67075207750.40750190450.03135689850.03333333330.19209489110.50355737080.6028022157
0.00420958971.69014986550.68493660060.30419580420.04213483150.92548127110.03023011160.25655644240.12666666670.11687326710.42209956081.0481155642
0.0110658590.66478801080.34878964790.27272727270.09831460670.30170793840.00120920450.04561003420.30333333330.22846237050.20563824760.5403497339
0.00292047412.04431920070.16063659690.35314685310.03511235960.325197310700.59578107180.050.08361411930.06322948890.3249339271
0.001562910.76726015110.02528539030.0419580420.04915730340.126842610800.00570125430.02333333330.02051498840.00854452550.1321458311
0.102376307711.62482387618.40553303839.32167832170.035112359611.89032029064.730407864715.801026225812.15666666679.01820238977.003093118213.3965099019
ACD 87657,0000000
Akos Lithuania 156140,0000
Akos Re-synthetic 134465,0000
Akos OWHp 28600,0000
Asinex Pre-formated 14240,0000
Asinex Gold 191576,0000
Asinex Platinum 82699,0000
Bionet 35080,0000
Chembridge DVS 30000,0000
Chembridge Express 321716,0000
Chemical Diversity Clab 175551,0000
Chemical Diversity IDC 110484,0000
Filtres
%
Rules2
23.691573970720.462563.023807726836.309767993125.572255264435.565044195934.768858030223.8350294591.638089015327.26644322226.299817184623.6958774758
10.15175950059.272539.199308997318.115684397610.792477093718.81354387718.17184019258.08784145690.766211159811.73374846799.184643510110.8302625518
9.70240802778.11539.14396169330.04877159412.40073943162.125571162654.67975089031.39260846281.220526904212.56905194813.76965265082.8385536619
1.78086534621.584.00345501356.14339760242.010126989219.265266802917.47670693830.16068559190.46809835681.68919507652.96983546620.2216720405
0.024810817510.035000.014467127500000.006970543600.0287885767
0.29221629520.05250.00251578660.0410228360.15672721430.18355311980.0674807720.0535618640.38233987920.15509459610.06946983550.008636573
0.34597306650.5100.00364647430.09885870440.54805576890.07723702820.10712372790.40633183430.13011681470.07038391220.0028788577
2.91664943692.8820.52294816644.74315146542.383861115625.448793886822.66378315091.23192287091.04390527773.20296480463.64625228520.356978351
0.62302719540.710.26667337540.49500888830.81658897282.77022013362.529309419700.25370216281.10657380350.29707495430.0287885767
0.87664888561.29255.19677643880.58708236470.35364089370.05858078290.05691149451.49973219070.17049602091.15362497310.44789762340.2533394749
0.34045955150.487500.0756643420.221829287900.00569114940.48205677560.10464576130.3520124540.15356489950.043182865
0.27843250770.3350.07966657440.0756643420.2274553930.07290052980.09674954060.21424745580.00204186850.21318245980.05210237660.6016812529
0.08545948260.1325000.066709532200.005691149400.00255233560.10339639740.0127970750.0057577153
12.155922204311.377.596836817715.779205980214.659218775111.617220146610.922128815113.6582753082.827987891713.64077303337.300731261415.0708198987
ChemStar 72549,0000000
ChemStar Plated 40000,0000
Comgenex 119247,0000
Enamine RS 109695,0000
Enamine S 124420,0000
Evotec Lead Discovery 76817,0000
Evotec Screening 122998,0000
G & J 1867,0000
IBS n 195899,0000
IBS S 172153,0000
IFlab 109400,0000
KeyOrganics 34736,0000
Druggable Rules
%
Rules3
13.68342604679.833430742318.010035230113.32003546123.048407027319.881818181810.417899846116.916687448414.35013262629.254958820125.40410841524.7535211268
5.32059301064.20075978969.34130457994.898049645412.30860151517.69090909095.4267787385.95062249424.827586206913.58995994919.80486252231.3204225352
2.10002395461.82641729986.11722002781.994680851110.71831515614.66818181825.05741683445.86813481945.384615384617.798271989411.39975026320.088028169
0.31540283730.54792518992.14583110920.22163120574.416268199602.39690619940.97354639450.18567639264.26179242481.59880518080
00.72326125070.170812426600.01611776720.01363636361.328282230416.94450305970.02652519890.0011884530.00636583992.5528169014
0.17566740310.17533606081.088929219600.46741524740.12272727271.51690935640.008632431100.07962635040.18314031780.088028169
0.16369008010.0730566920.66189815310.17730496450.38145382260.29772727272.30456572350.115099081100.21392153830.1674705580.088028169
0.80381145030.81823495033.52300629870.33244680854.0348143771.34318181825.6398721441.73032285292.70557029184.82274223643.36459123962.2007042254
0.07718719220.13150204560.80068324970.02216312060.73604469990.31590909090.80975494260.3059717240.02652519891.58064247770.35942511570
0.29677144610.63559322031.35582363620.17730496452.10605490791.06136363642.75442958050.35680715150.23872679050.95908156350.68506231186.514084507
0.15570519820.23378141441.62271805270.02216312060.46204265840.55454545451.12465964250.16881198570.02652519890.34940517930.09744631880.088028169
0.41787548910.86206896551.03555033630.28812056740.34384569920.25681818180.32437551790.09591590090.05305039790.10933767510.09989471880
0.00931569560.27030976040.61919504640.13297872340.18804061680.13409090910.11443905130.057549540600.05348038460.06120999930
10.163423917435.359438924623.45468132810.022163120617.1815397846.797727272728.686318614110.240940743211.909814323620.750389218411.229341625223.9436619718
Maybridge 75142,0000000
Maybridge Intermediate 13688,0000
MDPI 9367,0000
Menai 4512,0000
Nanosyn Explore 18613,0000
Nanosyn Pharma 44000,0000
NCI DTP 126705,0000
Otava 104258,0000
Peakdale 3770,0000
Pharmeks 84143,0000
Princeton 204215,0000
Ryan Intermediate 1136,0000
Druggable Rules
%
Rules4
15.93204309798.717280181129.614473400823.606978826720.15383285828.192312821420.677083333322.747217679241.531124925512.563704005722.2293024852
7.04731989065.627980376713.88470098369.841416563210.714285714311.85720332356.39583333339.784993418216.78446734222.84502089498.75447282
6.14719492016.818415726116.060018666110.92463676026.42770719910.51725237585.27083333339.666320954238.388827386511.4399653459.1564139013
1.60772790224.62451542083.20913202671.71870937922.80442485521.67392400950.82291666672.078263991410.21033807370.27774946491.6273712073
0.094572229514.84613537340.03589633140.11265490050.39538501430.001159628700.0149587139000.029410323
0.35633465062.91433668390.02153779880.10832201970.23766312330.1333572990.13541666670.0618293510.119219960800.2842997892
0.99638598984.36378606470.10768899420.2715271960.63736928530.10726565350.26041666670.3041605170.3150813250.00382224030.3823341993
3.85381835389.16154928135.4562423724.26066610826.63944343622.30592164391.63541666672.722485938813.23341565193.04377739271.7597176609
0.59276522441.32423067690.55998276980.41740084921.27257799670.63605633480.27083333330.74095496431.4136081070.10192640911.1470025979
2.60242510224.60393152422.13224208492.34264421274.22392187360.695197397801.08799712790.34914417100.2303808637
0.68564866421.53006964220.76100222560.27441578321.90562613430.55256306930.093750.54948342570.05960998040.03567424320.2401843047
0.12159286660.6586846890.26563285230.21664403940.44939936050.107265653500.33407794490.19586136420.16053409440.0735258076
0.04221974530.34649559160.15794385810.10543343250.04753262470.036528303600.11069448320.10218853790.00254816020.039213764
16.176917620825.944286253415.794385813818.026228371719.533748163511.68209939188.6562512.07966013817.542365664718.030781775614.464977207
Ryan Labo 59214
Sigma Aldrich 58298,0000000
Sigma Aldrich L 13929,0000
Sigma Aldrich R 69238,0000
Sigma Aldrich S 46284,0000
SPECS 172469,0000
Timtec MaxiVerse 9600,0000
Timtec Stock 100276,0000
Toslab 11743,0000
Tripos 78488,0000
World Molecules 20401,0000
Druggable Rules
%
Sheet1
Database ScoreACDAkosAkosAkosArrayAsinexDatabase
ScoreACDAkosAkosAkosArrayAsinex
LithuaniaResyntheticOWHpPreformatedLithuaniaResyntheticOWHpPreformated
8765715614013446528600133672142408765715614013446528600133672.000000014240.0000
163910103189951111970310906812294172.966.170.768.981.593751986.3343
0.917323327813078049701768219070.917.818.920.615.611.905111012.0527
0.8537914451655411726652380.84.97.43.93.33.98108800.2135
0.79444563160230026710.70.82.00.80.70.13981990.0049
0.69594740955300.60.10.40.20.10.00134660.0000
0.55189916000.50.00.10.00.00.00000000.0000
0.412000000.40.00.00.00.00.00000000.0000
0.30000000.30.00.00.00.00.00000000.0000
0.20000000.20.00.00.00.00.00000000.0000
0.10000000.10.00.00.00.00.00000000.0000
96.494.996.388.797.621117498.6053
Asinex GoldAsinex
PlatinumBionetChembridgeChembridgeChembridgeDatabase ScoreAsinex
GoldAsinex PlatinumBionetChembridgeChembridgeChembridge
82699DVSExpressCNSDVSExpressCNS
1915763508030000321716191576.082699.035080.030000.0000000321716.0000
11440115941925574260322716991.075.271.872.986.773333384.4531
0.9354501684184043931447630.916.718.321.611.793000012.5224
0.8897457929063744010.83.75.62.10.09866671.0944
0.7228963418107280.70.80.50.40.00000000.1584
0.6636131401140.60.20.00.00.00000000.0213
0.517901090.50.00.00.00.00000000.0014
0.43600020.40.00.00.00.00000000.0002
0.3100000.30.00.00.00.00000000.0000
0.2000000.20.00.00.00.00000000.0000
0.1000000.10.00.00.00.00000000.0000
191576Total Score96.796.396.998.665000098.2512
ChemicalChemicalChemicalChemStarChemStarComgenexChemicalChemicalChemicalChemStarChemStarComgenex
DiversityDiversityDiversityPlatedDiversityDiversityDiversityPlated
CLabIDCAntiGCLabIDCAntiG
1755511104847254940000119247175551.0110484.072549.000000040000.0000119247.0000
0.11267037974355695155926000457771.072.272.277.771.067830065.000038.3884
0.9344472305314871445411138311480.917.718.818.717.930777825.060523.5085
0.812448532021840061989277420.85.73.92.44.41742823.978018.6115
0.717431707301041592114810.70.71.10.31.00442461.03606.7395
0.6188493232722530030.60.10.30.00.27043790.33751.5110
0.51912408552960.50.00.10.00.05858110.06500.0403
0.4339015300.40.00.00.00.00827030.00300.0000
0.30501100.30.00.00.00.00041350.00080.0000
0.20000000.20.00.00.00.00000000.00000.0000
0.10000000.10.00.00.00.00000000.00000.0000
96.396.299.194.758163495.480888.7991
Enamine RSEnamine SEvotecEvotecG & JIBS
nEnamineEnamineEvotecEvotecG & JIBS n
Lead DiscoveryScreeningRSSLead DiscoveryScreening
76817
109695124420122998186718915109695.0124420.076817.0122998.00000001867.000018915.0000
1560598467621930428551492108531.051.168.128.534.842030079.914357.3777
0.93397729746275394026128651650.927.921.532.329.459747313.786824.5757
0.816611772417643268026012440.812.15.018.417.43247862.57105.2614
0.726481863824611392236830.71.71.07.56.48335750.86232.5276
0.63963531419167765870.60.20.21.10.81806210.19281.8620
0.5347401102880.50.00.00.00.00447160.00000.7613
0.4111000880.40.00.00.00.00000000.00000.1861
0.30000070.30.00.00.00.00000000.00000.0111
0.20000000.20.00.00.00.00000000.00000.0000
0.10000000.10.00.00.00.00000000.00000.0000
93.095.887.889.040147097.327392.5630
IBS SIFlabKeyOrganicsMaybridgeMaybridgeMDPIIBS
SIFlabKeyOrganicsMaybridgeMaybridgeMDPI
IntermediateIntermediate
1721531094003473675142136881721531094003473675142.000000013688.0000
111729880819246284484482316104168.173.970.959.679007760.133065.1649
0.94010820302805010722493724120.921.016.720.912.842085732.461323.1750
0.812001700289812613714520.85.65.12.11.34252482.16833.8604
0.729501147178334852020.71.20.70.40.31114420.43471.5096
0.663710315117541450.60.20.10.00.09342310.23670.9288
0.5110261138250.50.00.00.00.00865030.02920.1334
0.428102250.40.00.00.00.00106470.00580.0214
0.314000010.30.00.00.00.00000000.00000.0032
0.27000000.20.00.00.00.00000000.00000.0000
0.10000000.10.00.00.00.00000000.00000.0000
96.196.594.274.277900595.469094.7966
MenaiNanosynNanosynNCIOtavaPeakdaleMenaiNanosynNanosynNCIOtavaPeakdale
ExplorePharmaDTPExplorePharmaDTP
45121861344000126705104258407745121861344000126705.0000000104258.00004077.0000
13510123913613877841663463279177.866.682.161.434828963.636480.4268
0.99074333602337368334916580.918.121.012.326.542914628.910914.5254
0.87912271399596134541300.81.45.32.53.76370312.65032.5509
0.7104103572982748100.70.21.50.61.64744880.50220.1717
0.661767416481350.60.10.60.10.78039540.07770.0000
0.50689562680.50.00.20.00.22177500.03260.0000
0.4070249120.40.00.00.00.07860780.00460.0000
0.30108520.30.00.00.00.02012550.00060.0000
0.2000920.20.00.00.00.00142060.00040.0000
0.1000000.10.00.00.00.00000000.00000.0000
97.595.197.794.491219895.815797.6748
PharmacophorePharmeksPrincetonRyan IntermediateRyan
LaboSigmaPharmacophorePharmeksPrincetonRyan IntermediateRyan
LaboSigma
1136AldrichAldrich
1000084143204215592145829810000841432042151136.000000059214.000058298.0000
19286495881469097544217829017192.958.971.966.373239471.229849.7736
0.9685225914215335112909212710.96.224.218.627.808098619.620532.8380
0.82986401176825282736810.80.28.24.61.76056343.81945.0513
0.7026752752693217700.70.02.20.90.36971831.10182.1253
0.60450557028815210.60.00.30.20.00000000.29181.5654
0.50155650667490.50.00.10.00.00000000.05570.6424
0.4034110132410.40.00.00.00.00000000.00880.1654
0.3010001480.30.00.00.00.00000000.00050.0247
0.20000000.20.00.00.00.00000000.00000.0000
0.10000000.10.00.00.00.00000000.00000.0000
99.394.096.296.311619796.128392.1860
SigmaSigmaSigmaSPECSSynthonesTalonSigmaSigmaSigmaSPECSSynthonesTalon
Aldrich LAldrich RAldrich SAldrich LAldrich RAldrich S
139296923846284172469280325169139296923846284172469.00000002803.000025169.0000
187534609430462122704232619615162.866.665.871.145539282.982577.9332
0.9341116539109043604645543950.922.021.521.218.809989014.609315.7158
0.812014564243110890227660.86.95.34.25.05134260.62792.4347
0.742114271596238702880.72.11.42.40.96881180.00000.8010
0.61035487364120600.60.40.51.00.14333010.00000.1430
0.53462137440310.50.10.00.10.01275590.00000.0616
0.4641720130.40.00.00.00.00046390.00000.0207
0.30011010.30.00.00.00.00017390.00000.0012
0.20000000.20.00.00.00.00000000.00000.0000
0.10000000.10.00.00.00.00000000.00000.0000
94.595.394.896.132406498.219897.1111
TimtecTimtecToslabTriposWorld
MoleculesTimtecTimtecToslabTriposWorld Molecules
MaxiVerseStock20401MaxiVerseStock20401.0000
9600100276117437848896001002761174378488.0000000
178817258657776414614744182.172.449.281.727143072.2710
0.913542038226461914043640.912.718.320.321.947304019.2520
0.82815349230936958880.82.34.315.73.76618083.4822
0.77215079194823270.70.51.15.50.42987461.1220
0.611342894570.60.10.20.50.00305780.1676
0.517120170.50.00.00.00.00000000.0417
0.40361030.40.00.00.00.00000000.0059
0.3030010.30.00.00.00.00000000.0015
0.2000000.20.00.00.00.00000000.0000
0.1000000.10.00.00.00.00000000.0000
960097.796.391.1107.873560396.3438
PhysicoChemical Properties
Table 1
ACDAkosAkosAkosAsinexAsinexAsinex
PlatinumBionetChembridgeChembridgeChemicalChemicalACDAkosAkosAkosAsinexAsinexAsinex
PlatinumBionetChembridgeChembridgeChemicalChemicalACDAkosAkosAkosAsinexAsinexAsinex
PlatinumBionetChembridgeChembridgeChemicalChemical
LithuaniaRe-syntheticOWHpPre-formatedGoldDVSExpressDiversity
ClabDiversity
IDCLithuaniaRe-syntheticOWHpPre-formatedGoldDVSExpressDiversity
ClabDiversity
IDCLithuaniaRe-syntheticOWHpPre-formatedGoldDVSExpressDiversity
ClabDiversity IDC
87657156140134465286001424019157682699350803000032171617555111048487657.0000000156140.0000134465.000028600.000014240.0000191576.000082699.000035080.000030000.0000321716.0000175551.0000110484.000087657.000156140.000134465.00028600.00014240.000191576.00082699.00035080.00030000.000321716.000175551.000110484.000
logP
>524148457732490359631164389861913883781646516065050324152logP
>50.275482829.315418.520120.84978.174220.350123.141823.88265.486716.040928.768321.8602logP
>50.6800.6990.6350.6390.3880.6820.0250.0660.0800.0020.0090.026
MW >5008313228661136324350151071480299519052270519398MW
>5000.094835614.64458.45058.51400.00007.885617.89862.83640.00332.813715.40928.5062MW
>5000.4580.5290.5020.4250.0000.4970.0100.0510.0090.0000.0020.014
MW
100.6670.3330.6670.5650.6670.6120.0000.0000.0000.0000.0000.000
HBdon >54787130281944441210683372HBdon
>50.00053620.05570.09670.09790.13340.23180.00480.00290.00670.03290.04730.3367HBdon
>50.4260.3390.3380.3690.4390.4660.0000.0000.0000.0000.0000.000
RotBond >15178179233244767954054692312718312247863654RotBond
>150.02031785.07432.41252.68180.66712.11618.37130.36200.06000.97042.72633.3073RotBond
>150.5060.5420.5090.5190.4210.5130.0030.0240.0010.0000.0010.002
cycles >6397849254200512853371110618884666cycles
>60.00452900.54370.18890.69930.03510.67080.40750.03140.03330.19210.50360.6028cycles
>60.0050.6100.5730.0080.5000.7090.0010.0010.0000.0000.0000.000
SingleChain>7369263992187617732590383767411158SingleChain>70.00420961.69010.68490.30420.04210.92550.03020.25660.12670.11690.42211.0481SingleChain>70.0000.0000.0000.0000.0000.0000.0010.0000.0010.0000.0000.000
ring size >79701038469781457811691735361597ring size
>70.01106590.66480.34880.27270.09830.30170.00120.04560.30330.22850.20560.5403ring
size
>70.0110.0060.0030.0030.0010.0030.0000.0000.0000.0000.0000.000
halogene >725631922161015623020915269111359halogene
>70.00292052.04430.16060.35310.03510.32520.00000.59580.05000.08360.06320.3249halogene
>70.0050.0190.0030.0060.0010.0050.0000.0000.0020.0000.0000.000
CF3CF2CF21371198341272430276615146CF3CF2CF20.00156290.76730.02530.04200.04920.12680.00000.00570.02330.02050.00850.1321CF3CF2CF20.0020.0060.0010.0000.0000.0010.0000.0000.0000.0000.0000.000
Reactive897418151247492666522779391255433647290131229414801Reactive0.102376311.624818.40559.32170.035111.89034.730415.801012.15679.01827.003113.3965Reactive0.1020.1080.1020.0030.1840.1180.0140.0130.0530.0040.0050.006
N&O72832482186028044056N&O0.00007990.01790.02380.16780.01400.09710.00000.07980.00000.01370.00000.0507
SlogP>50.201s_logP>50.137s2_logP>50.682
Table 3Weight>5000.078s_MW>5000.039s_MW>5000.497
ChemStarChemStarComgenexEnamine RSEnamine SEvotecEvotecG &
JIBS nIBS SIFlabKeyOrganicsChemStarChemStarComgenexEnamine
RSEnamine SEvotecEvotecG & JIBS nIBS
SIFlabKeyOrganicsWeight100.612
72549400001192471096951244207681712299818671958991721531094003473672549.000000040000.0000119247.0000109695.0000124420.000076817.0000122998.00001867.0000195899.0000172153.0000109400.000034736.0000a_don>50.002HBdon>50.001HBdon>50.466
logP
>51718881857515439830318172732042765445320946940287728231logP
>523.691574020.462563.023836.309825.572335.565034.768923.83501.638127.266426.299823.6959b_rotN>100.189RotBond_100.097RotBond_100.513
logP
>6736537094674419872134281445222351151150120200100483762logP
>610.15175959.272539.199318.115710.792518.813518.17188.08780.766211.73379.184610.8303
MW >5007039324646678329621542947723672552623912163815064986MW
>5009.70240808.115039.144030.048812.400762.125654.67981.39261.220512.569113.76972.8386Unacceptable
groups
Weight >6001292632477467392501147992149639172908324977Weight
>6001.78086531.58004.00356.14342.010119.265317.47670.16070.46811.68922.96980.2217===================
MW
100.29221630.05250.00250.04100.15670.18360.06750.05360.38230.15510.06950.0086Single
Chain>70.000Single Chain>70.000Single Chain>70.000
HBdon >525120404123421952796224771HBdon
>50.34597310.51000.00000.00360.09890.54810.07720.10710.40630.13010.07040.0029nbrofringSize
> 70.003nbrofringSize > 70.003nbrofringSize > 70.003
RotBond
>15211611522447352032966195492787623204555143989124RotBond
>152.91664942.880020.52294.74322.383925.448822.66381.23191.04393.20303.64630.3570CF3CF2CF20.001CF3CF2CF20.001CF3CF2CF20.001
cycles >64522843185431016212831110497190532510cycles
>60.62302720.71000.26670.49500.81662.77022.52930.00000.25371.10660.29710.0288nbr_halogene0.005nbr_halogene_70.005nbr_halogene_70.005
SingleChain>76365176197644440457028334198649088SingleChain>70.87664891.29255.19680.58710.35360.05860.05691.49970.17051.15360.44790.2533no
N & O0.001no N & O0.001no N & O0.001
ring size >724719508327607920560616815ring size
>70.34045960.48750.00000.07570.22180.00000.00570.48210.10460.35200.15360.0432Reactive
halogene >72021349583283561194436757209halogene
>70.27843250.33500.07970.07570.22750.07290.09670.21420.00200.21320.05210.60170.118Reactive0.118Reactive0.118
CF3CF2CF2625300830705178142CF3CF2CF20.08545950.13250.00000.00000.06670.00000.00570.00000.00260.10340.01280.0058
Reactive881945489059173091823989241343425555402348379875235Reactive12.155922211.37007.596815.779214.659211.617210.922113.65832.828013.64087.300715.0708
N&O8740770420600027933827N&O0.119919010.19250.00000.00360.16560.00000.00000.00000.01380.05400.03470.0777
Exotics110890012400024303281Exotics0.15162170.22250.00000.00000.09970.00000.00000.00000.01230.17600.02560.0029
Error Atom Type4123001857010124886727Error Atom
Type0.05651350.05750.00000.00001.49250.00000.00080.00000.00610.28350.06120.0777
Table 5
MaybridgeMaybridgeMDPI
19367MenaiNanosynNanosynNCIOtavaPeakdalePharmeksPrincetonRyanMaybridgeMaybridgeMDPIMenaiNanosynNanosynNCIOtavaPeakdalePharmeksPrincetonRyan
IntermediateExplorePharmaDTPIntermediateIntermediateExplorePharmaDTPIntermediate
751421368845121861344000126705104258377084143204215113675142.000000013688.00009367.00004512.000018613.000044000.0000126705.0000104258.00003770.000084143.0000204215.00001136.0000
logP >51028213461687601429087481320017637541246165187954logP
>513.68342609.833418.010013.320023.048419.881810.417916.916714.350129.255025.40414.7535
logP >639985758752212291338468766204182114352002315logP
>65.32059304.20089.34134.898012.30867.69095.42685.95064.827613.59009.80491.3204
MW >500157825057390199520546408611820314976232801MW
>5002.10002401.82646.11721.994710.71834.66825.05745.86815.384617.798311.39980.0880
Weight >60023775201108220303710157358632650Weight
>6000.31540280.54792.14580.22164.41630.00002.39690.97350.18574.26181.59880.0000
MW
100.17566740.17531.08890.00000.46740.12271.51690.00860.00000.07960.18310.0880
HBdon >5123106287113129201201803421HBdon
>50.16369010.07310.66190.17730.38150.29772.30460.11510.00000.21390.16750.0880
RotBond >1560411233015751591714618041024058687125RotBond
>150.80381150.81823.52300.33244.03481.34325.63991.73032.70564.82273.36462.2007
cycles >658187511371391026319113307340cycles
>60.07718720.13150.80070.02220.73600.31590.80980.30600.02651.58060.35940.0000
SingleChain>722387127839246734903729807139974SingleChain>70.29677140.63561.35580.17732.10611.06142.75440.35680.23870.95910.68516.5141
ring size >711732152186244142517612941991ring size
>70.15570520.23381.62270.02220.46200.55451.12470.16880.02650.34940.09740.0880
halogene >73141189713641134111002922040halogene
>70.41787550.86211.03560.28810.34380.25680.32440.09590.05310.10930.09990.0000
CF3CF2CF27375863559145600451250CF3CF2CF20.00931570.27030.61920.13300.18800.13410.11440.05750.00000.05350.06120.0000
Reactive76374840219713198299136347106774491746022932272Reactive10.163423935.359423.45470.022217.18156.797728.686310.240911.909820.750411.229323.9437
N&O211419369610114529917790119687N&O0.28080173.06113.93940.13300.05370.25914.182217.06340.02650.02260.03330.6162
Exotics317196021552062781932230Exotics0.04125520.51871.02490.00000.01070.03414.10880.26660.02650.11050.10920.0000
Error Atom Type2581226715560152815521111203Error Atom
Type0.34334990.89130.71530.02220.29550.13641.20600.14870.05310.13190.05880.2641
Table 7
Ryan LaboSigmaSigmaSigmaSigmaSPECSTimtecTimtecToslabTriposWorld
MoleculesRyan
LaboSigmaSigmaSigmaSigmaSPECSTimtecTimtecToslabTriposWorld
Molecules
AldrichAldrich LAldrich RAldrich SMaxiVerseStockAldrichAldrich
LAldrich RAldrich SMaxiVerseStock
592145829813929692384628417246996001002761174378488204015921458298.000000013929.000069238.000046284.0000172469.00009600.0000100276.000011743.000078488.000020401.0000
logP >594345082412516345932848623198522810487798614535logP
>515.98.717280229.614523.607020.153828.192320.677122.747241.531112.563722.2293
logP >641733281193468144959204506149812197122331786logP
>67.05.627980413.88479.841410.714311.85726.39589.785016.78452.84508.7545
MW >50036403975223775642975181395069693450889791868MW
>5006.16.818415716.060010.92466.427710.51735.27089.666338.388811.44009.1564
Weight >60095226964471190129828877920841199218332Weight
>6001.64.62451543.20911.71872.80441.67390.82292.078310.21030.27771.6274
MW
100.42.91433670.02150.10830.23770.13340.13540.06180.11920.00000.2843
HBdon >55902544151882951852530537378HBdon
>51.04.36378610.10770.27150.63740.10730.26040.30420.31510.00380.3823
RotBond >1522825341760295030733977157273015542389359RotBond
>153.99.16154935.45624.26076.63942.30591.63542.722513.23343.04381.7597
cycles >63517727828958910972674316680234cycles
>60.61.32423070.56000.41741.27260.63610.27080.74101.41360.10191.1470
SingleChain>7154126842971622195511990109141047SingleChain>72.64.60393152.13222.34264.22390.69520.00001.08800.34910.00000.2304
ring size >7406892106190882953955172849ring size
>70.71.53006960.76100.27441.90560.55260.09380.54950.05960.03570.2402
halogene >7723843715020818503352312615halogene
>70.10.65868470.26560.21660.44940.10730.00000.33410.19590.16050.0735
CF3CF2CF2252022273226301111228CF3CF2CF20.00.34649560.15790.10540.04750.03650.00000.11070.10220.00250.0392
Reactive957915125220012481904120148831121132060141522951Reactive16.225.944286315.794418.026219.533711.68218.656312.079717.542418.030814.4650
N&O18393268846027732465862030N&O0.315.99711830.63180.66445.99130.14260.05210.08580.01700.00000.1471
Exotics25778495719419007621328073Exotics0.413.46358370.40920.28024.10510.04410.02080.13160.06810.00000.3578
Error Atom Type1484751316230012302151981923Error Atom
Type0.20.81477920.09330.23400.64820.07130.00000.21440.16181.04350.1127
44000126705.000104258.0003770.00084143.000204215.0001136.00059214.00058298.00013929.00069238.00046284.000172469.000
8765715614013446528600142401915768269935080300003217161755511104847254940000119247109695124420.000000076817.0000122998.00001867.0000195899.0000172153.0000109400.000034736.000075142.000013688.00009367.00004512.0000186139600100276117437848820401
2889819
Sheet2
Sheet3