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How to Select Compound Collections for Screening

The more a researcher understands the underlying molecular and cellular mechanisms concerning a particular therapeutic area, the more specialized and narrow should be the compound selection. A large general diversity library is the most appropriate choice when mechanics of interaction and structural characteristics are unknown or not clear.

TimTec library collections present full line of screening products and are characterized according to the following features that may overlap from collection to collection.

  • General screening collections include drug-like and highly diverse selections of different sizes to accommodate assays of different through-put capacity
  • Targeted, directed libraries ActiTarg Series: GPCR Ligands, Kinase Modulators, Protease Inhibitors, Serpins Inhibitors, Potassium Channel Modulators, Nuclear Receptor Ligands
  • Collections built around individual compounds characteristics: Privileged Structures, ActiCom (compounds with known activates), Fragment Based Library, Activity-Aimed sets
  • Nature Inspired - pure natural material and natural product derivatives; plant extracts are also included
  • Custom Sets are based on your own suggested criteria of selection
  • Compound collections size and formatting. There are collections of 2,000cmpds, 5,000cmpds, 10,000cmpds, 25,000cmpds, 50,000cmpd, or even 75-100,000+ compounds. Sample size per compound could vary from low in volume solution aliquots to milligram/micromole amounts in dry form. Libraries could be delivered in 96 and 384-well plates. We will adapt our custom storage solutions using your formatting guidelines


View all
pre-desined TimTec screening collections.


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Venusil ASB C18The unique Venusil ASB C18 columns from Agela is specifically designed for the separation of polar compounds from extremely low pH (stable at pH=0.8) to medium pH with high temperature tolerance, up to 100°C.

 

 

The stationary phase is end-capped with polar groups, which brings out very strong separation power for polar compounds. High aqueous compatibility makes the Venusil ASB C18 column much better peak shape, retention, and efficiency comparing to other “AQ” columns. The Venusil ASB C18 column also has extremely low bleed and high sensitivity for LC-MS.


Browse dIfferent Venusil columns

“The ASB C18 column outperformed any other column I could get my hands on and I was able to handle the hundreds of COMT compounds I was presented with. ”

McClain Ray T., Ph.D

Merck & Co., Inc

Friday, March 20, 2009

 

“I tested for my compound and found a better Sensitivity for ASB C18 column than regular luna C18 2.1×50 mm, 5um.”

Xiaorong Liang, Ph.D

Staff Scientist

Covance Laboratories Inc.

Thu, Mar 19, 2009

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HILIC flash columnsTimTec's eChemShop carries Agela’s HILIC flash columns with ultrapure silica, which has been washed with acid and DI water with narrow particle size control and water content control.

Unique proprietary technology deactivates the silica media for HILIC flash columns to offer significantly improved performance. There is much less undesirable silica surface activities when compared to regular flash columns.

HILIC flash columns are compatible with polar and aqueous solvents, such as methanol, acetonitrile, and water, which makes the solvent handing much easier compared to that for the normal phase separations.

Above all, these columns are designed to last under frequent use: HILIC flash columns have wide applications for compounds that are not soluble in non- or low polar solvents (hexane, IPA and toluene), for highly polar compounds which have too much retention on silica columns, and for a mixture of compounds with a broad range of polarity (non-polar, semi-polar, and high polar) with alternative selectivity.

More Flash Columns

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Funnels

Funnels are available for purchase at eChemShop

Are made strongerFunnel with temperature retained jacket / 10ml / 21mm DIA TS15/25

Roth cup portion integral molding. Has uniformity at the top.

Easy to clean

If you have a number of holes like a Buchner funnel, and build up this "purse" would be able to part. This is very difficult to wash the internal, invisible while. Kiriyama funnel hole in the center is the one place. Easy cleaning done with a simple structure and internal visibility.

You can connect directly with transparent sliding fit into the suction bell and suction flaskNeck size: TS15/25

Kiriyama funnel transparent sliding all together (for each type of VB SB SU SC) by suction bell, etc. Please use a combination of suction flask. All types are available for the S type rubber stopper. 

The heat-resistant glass
HARIO H Kiriyama funnel is proven in the heat-resistant glass-made of 32.
And excellent heat resistance, coefficient of linear expansion (0 ~ 300 ?) and the expansion 32,0 ? 10-7 / ?, the shrinkage is small, is resistant to heat. Also suitable for filtration GFF glass fiber filter paper using heat. The main component silicon dioxide (80 percent) is less stable chemical properties of extremely alkaline elution.

Funnels


Tough and DurableNeck: Rubber stopper type

A cup part of Kiriyama-rohto is molded in one shot by glass press.
So it has durable, strong, uniform quality.

Easy to wash

Buechner funnel has many holes leads to a drain part whose inside is hard to be seen and washed.
Kiriyama-rohto has only one hole at the center. Because its structure is simple and the inside of it is visible, it can be washed easily.

Direct connection to Bell Jar and Vacuum Flask

Kiriyama-rohto can be connected directly to a bell jar / vacuum flask by grounded glass surface (VB / SB / SU / SC types).
Rubber stopper connection type (S type) is also available.

Made from heat-resistant glass

Kiriyama-rohto is made from well reputed heat-resistant glass, HARIO H-32.
This material has excellent heat-resistant feature because of its small coefficient of the expansion and contraction that is (0-300 ?) 32,0 x 10-7 / ?
It is suitable for high temperature filtration with a glass fiber filter (GFP serious).
Also it is chemically stable and has low alkaline elution because its 80% of the component is silicon dioxide.

Funnels

About Interactive CorporationSepa-rohto (Separate funnel)

Interactive Corporation was founded in October 1993. Since then, we have grown into an international trading company, and are engaged in overseas and domestic trading of various products such as electronic analytical equipment, semi-conductor manufacturing equipment, industrial equipments, steel products, foods , etc. Now we are pleased to announce that we start distributing all products of Kiriyama Glass Works Co., including its famous Kiriyama-rohto (Kiriyama-funnel) to overseas. In Japan, Kiriyama-rohto has a lot of patronage as an industry standard. At this opportunity, we hope you will try their excellent quality in your laboratory also.

TimTec LLC is an official distributor of Interactive Corporation Kiriyama-rohto Funnels.

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ID: ST097994

Formula: C29H18Cl4N2O5

MW: 616.28

LogP: 9.01

LogS: -7.19

Acceptors: 5

Donors: 1

Oil: SOLID

IUPACNAME: 4-{(1E)-2-[(3-methylphenyl)carbonylamino]-2-azavinyl}-3-(2,4-dichlorophenylcar bonyloxy)phenyl 2,4-dichlorobenzoate

Rotation Bonds: 8

Lipinski: 2

N+O: 7

Chiral Centers: 0

Smiles: c1(C(Oc2c(/C=N\NC(c3cc(C)ccc3)=O)ccc(OC(c3c(cc(cc3)Cl)Cl)=O)c2)=O)c(cc(cc1)Cl)Cl

ID: ST097995

Formula: C24H18N4O6S

MW: 490.5

LogP: 3.71

LogS: -5.11

Acceptors: 6

Donors: 3

Oil: SOLID

IUPACNAME: 1-{(1E)-2-[(4-aminophenyl)carbonylamino]-2-azavinyl}-2-naphthyl 4-nitrobenzene sulfonate

Rotation Bonds: 3

Lipinski: 4

N+O: 10

Chiral Centers: 0

Smiles: S(Oc1c(c2ccccc2cc1)/C=N\NC(c1ccc(cc1)N)=O)(c1ccc([N+]([O-])=O)cc1)(=O)=O

ID: ST097996

Formula: C16H15N3O4

MW: 313.31

LogP: 1.31

LogS: -3.36

Acceptors: 4

Donors: 4

Oil: SOLID

IUPACNAME: N-(4-{N-[(1E)-2-(2,4-dihydroxyphenyl)-1-azavinyl]carbamoyl}phenyl)acetamide

Rotation Bonds: 4

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: C(c1ccc(NC(=O)C)cc1)(N\N=C\c1c(cc(cc1)O)O)=O

ID: ST097997

Formula: C19H21N3O4

MW: 355.39

LogP: 2.82

LogS: -4.27

Acceptors: 4

Donors: 2

Oil: SOLID

IUPACNAME: N-(4-{N-[(1Z)-2-(2,4-dimethoxyphenyl)-1-azavinyl]carbamoyl}phenyl)propanamide

Rotation Bonds: 5

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: C(c1ccc(NC(=O)CC)cc1)(N\N=C/c1c(cc(cc1)OC)OC)=O

ID: ST097998

Formula: C21H15Br2N3O3

MW: 517.18

LogP: 5.14

LogS: -5.35

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: 2-[(1E)-2-(3-pyridylcarbonylamino)-2-azavinyl]-4,6-dibromophenyl 3-methylbenzo ate

Rotation Bonds: 5

Lipinski: 3

N+O: 6

Chiral Centers: 0

Smiles: c1(OC(c2cc(C)ccc2)=O)c(cc(cc1Br)Br)/C=N\NC(c1cnccc1)=O

ID: ST097999

Formula: C20H22N2O5

MW: 370.41

LogP: 3.68

LogS: -4.66

Acceptors: 5

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2,3,4-trimethoxyphenyl)-1-azavinyl](4-prop-2-enyloxyphenyl)carboxam ide

Rotation Bonds: 6

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: c1(c(c(/C=N\NC(c2ccc(cc2)OCC=C)=O)ccc1OC)OC)OC

ID: ST098000

Formula: C17H14N2O2

MW: 278.31

LogP: 3.72

LogS: -4.3

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2-prop-2-ynyloxyphenyl)-1-azavinyl]benzamide

Rotation Bonds: 4

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: C(N\N=C\c1c(OCC#C)cccc1)(=O)c1ccccc1

ID: ST098001

Formula: C22H27N3O4

MW: 397.47

LogP: 4.31

LogS: -4.96

Acceptors: 4

Donors: 2

Oil: SOLID

IUPACNAME: N-(4-{N-[(1E)-2-(2,4-dimethoxyphenyl)-1-azavinyl]carbamoyl}phenyl)hexanamide

Rotation Bonds: 8

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: C(c1ccc(NC(=O)CCCCC)cc1)(N\N=C\c1c(cc(cc1)OC)OC)=O

ID: ST098002

Formula: C21H25N3O3

MW: 367.45

LogP: 4.43

LogS: -4.88

Acceptors: 3

Donors: 2

Oil: SOLID

IUPACNAME: N-(4-{N-[(1E)-2-(2-methoxyphenyl)-1-azavinyl]carbamoyl}phenyl)hexanamide

Rotation Bonds: 7

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: C(c1ccc(NC(=O)CCCCC)cc1)(N\N=C\c1c(OC)cccc1)=O

ID: ST098003

Formula: C18H21N3O2

MW: 311.38

LogP: 4.24

LogS: -4.57

Acceptors: 2

Donors: 2

Oil: SOLID

IUPACNAME: N-{(1E)-2-[4-(diethylamino)phenyl]-1-azavinyl}(2-hydroxyphenyl)carboxamide

Rotation Bonds: 5

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: c1(C(N\N=C\c2ccc(cc2)N(CC)CC)=O)c(O)cccc1

ID: ST098004

Formula: C14H12N2O2

MW: 240.26

LogP: 3.06

LogS: -3.8

Acceptors: 2

Donors: 2

Oil: SOLID

IUPACNAME: N-((1E)-2-phenyl-1-azavinyl)(2-hydroxyphenyl)carboxamide

Rotation Bonds: 3

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: c1(C(N\N=C\c2ccccc2)=O)c(O)cccc1

ID: ST098005

Formula: C14H11N3O4

MW: 285.26

LogP: 2.53

LogS: -3.74

Acceptors: 4

Donors: 2

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2-hydroxyphenyl)-1-azavinyl](3-nitrophenyl)carboxamide

Rotation Bonds: 4

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: [N+](c1cc(C(N\N=C\c2c(O)cccc2)=O)ccc1)([O-])=O

ID: ST098006

Formula: C18H13N3O4

MW: 335.32

LogP: 3.74

LogS: -4.42

Acceptors: 4

Donors: 2

Oil: SOLID

IUPACNAME: N-[(1Z)-2-(2-hydroxynaphthyl)-1-azavinyl](3-nitrophenyl)carboxamide

Rotation Bonds: 4

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: [N+](c1cc(C(N\N=C/c2c3c(cccc3)ccc2O)=O)ccc1)([O-])=O

ID: ST098007

Formula: C19H16N2O3

MW: 320.35

LogP: 3.8

LogS: -4.46

Acceptors: 3

Donors: 2

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2-hydroxynaphthyl)-1-azavinyl](4-methoxyphenyl)carboxamide

Rotation Bonds: 2

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: c1(c2c(cccc2)ccc1O)/C=N\NC(c1ccc(cc1)OC)=O

ID: ST098008

Formula: C15H13BrN2O3

MW: 349.18

LogP: 3.4

LogS: -4.14

Acceptors: 3

Donors: 2

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2-methoxyphenyl)-1-azavinyl](5-bromo-2-hydroxyphenyl)carboxamide

Rotation Bonds: 5

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: c1(C(N\N=C\c2c(OC)cccc2)=O)c(ccc(c1)Br)O

ID: ST098009

Formula: C19H16N2O2

MW: 304.35

LogP: 4.3

LogS: -4.54

Acceptors: 2

Donors: 2

Oil: SOLID

IUPACNAME: N-[(1E)-2-(1-hydroxy(2-naphthyl))-1-azaprop-1-enyl]benzamide

Rotation Bonds: 2

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: c1(c(c2ccccc2cc1)O)/C(=N\NC(=O)c1ccccc1)C

ID: ST098010

Formula: C19H15N3O4

MW: 349.35

LogP: 4.04

LogS: -4.56

Acceptors: 4

Donors: 2

Oil: SOLID

IUPACNAME: N-[(1E)-2-(1-hydroxy(2-naphthyl))-1-azaprop-1-enyl](4-nitrophenyl)carboxamide

Rotation Bonds: 3

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: [N+](c1ccc(C(N\N=C(\c2c(c3ccccc3cc2)O)C)=O)cc1)([O-])=O

ID: ST098011

Formula: C25H17ClN2O3

MW: 428.87

LogP: 6.82

LogS: -5.96

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: 1-[(1E)-2-(phenylcarbonylamino)-2-azavinyl]-2-naphthyl 4-chlorobenzoate

Rotation Bonds: 3

Lipinski: 3

N+O: 5

Chiral Centers: 0

Smiles: c1(c(OC(c2ccc(cc2)Cl)=O)ccc2c1cccc2)/C=N\NC(=O)c1ccccc1

ID: ST098012

Formula: C21H19N3O5

MW: 393.4

LogP: 4.39

LogS: -5

Acceptors: 5

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2-ethoxy-5-nitrophenyl)-1-azavinyl](3-methoxy(2-naphthyl))carboxami de

Rotation Bonds: 6

Lipinski: 4

N+O: 8

Chiral Centers: 0

Smiles: c1(cc2ccccc2cc1OC)C(N\N=C\c1cc([N+]([O-])=O)ccc1OCC)=O

ID: ST098013

Formula: C20H23BrN2O2

MW: 403.32

LogP: 6.45

LogS: -5.52

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2-hexyloxyphenyl)-1-azavinyl](4-bromophenyl)carboxamide

Rotation Bonds: 8

Lipinski: 3

N+O: 4

Chiral Centers: 0

Smiles: C(c1ccc(cc1)Br)(N\N=C\c1c(OCCCCCC)cccc1)=O

ID: ST098014

Formula: C23H15ClIN3O2

MW: 527.75

LogP: 6.2

LogS: -5.71

Acceptors: 2

Donors: 3

Oil: SOLID

IUPACNAME: 6-[(1E)-2-(2-iodophenyl)-2-azavinyl]-2-amino-4-(3-chlorophenyl)-7-hydroxy-4H-c hromene-3-carbonitrile

Rotation Bonds: 3

Lipinski: 2

N+O: 5

Chiral Centers: 1

Smiles: C1(=C(Oc2c(C1c1cc(Cl)ccc1)cc(c(O)c2)/C=N\c1c(I)cccc1)N)C#N

ID: ST098015

Formula: C28H22Cl2N2O3

MW: 505.4

LogP: 8.1

LogS: -6.63

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: N-((1E)-2-{2-[(2-chlorophenyl)methoxy]phenyl}-1-azavinyl){4-[(4-chlorophenyl)m ethoxy]phenyl}carboxamide

Rotation Bonds: 6

Lipinski: 2

N+O: 5

Chiral Centers: 0

Smiles: C(c1ccc(OCc2ccc(cc2)Cl)cc1)(N\N=C\c1c(OCc2c(Cl)cccc2)cccc1)=O

ID: ST098016

Formula: C21H16Cl2N2O2

MW: 399.28

LogP: 6.02

LogS: -5.46

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: N-((1E)-2-{2-[(2-chlorophenyl)methoxy]phenyl}-1-azavinyl)(4-chlorophenyl)carbo xamide

Rotation Bonds: 5

Lipinski: 3

N+O: 4

Chiral Centers: 0

Smiles: C(c1ccc(cc1)Cl)(N\N=C\c1c(OCc2c(Cl)cccc2)cccc1)=O

ID: ST098017

Formula: C22H27N3O4

MW: 397.47

LogP: 6.52

LogS: -5.69

Acceptors: 4

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2-octyloxyphenyl)-1-azavinyl](3-nitrophenyl)carboxamide

Rotation Bonds: 11

Lipinski: 3

N+O: 7

Chiral Centers: 0

Smiles: [N+](c1cc(C(N\N=C\c2c(OCCCCCCCC)cccc2)=O)ccc1)([O-])=O

ID: ST098018

Formula: C25H25BrN2O3

MW: 481.39

LogP: 7.53

LogS: -6.22

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2-butoxyphenyl)-1-azavinyl]{4-[(4-bromophenyl)methoxy]phenyl}carbox amide

Rotation Bonds: 7

Lipinski: 3

N+O: 5

Chiral Centers: 0

Smiles: C(c1ccc(OCc2ccc(cc2)Br)cc1)(N\N=C\c1c(OCCCC)cccc1)=O

ID: ST098019

Formula: C22H17ClN2O3

MW: 392.84

LogP: 6.09

LogS: -5.51

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: 2-{(1E)-2-[(3-methylphenyl)carbonylamino]-2-azavinyl}phenyl 4-chlorobenzoate

Rotation Bonds: 4

Lipinski: 3

N+O: 5

Chiral Centers: 0

Smiles: C(Oc1c(/C=N\NC(c2cc(C)ccc2)=O)cccc1)(c1ccc(cc1)Cl)=O

ID: ST098020

Formula: C16H14Br2N2O2

MW: 426.11

LogP: 5.01

LogS: -4.88

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1E)-2-(5-bromo-2-ethoxyphenyl)-1-azavinyl](3-bromophenyl)carboxamide

Rotation Bonds: 5

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: C(c1cc(Br)ccc1)(N\N=C\c1c(ccc(c1)Br)OCC)=O

ID: ST098021

Formula: C15H12Br2N2O3

MW: 428.08

LogP: 4.04

LogS: -4.44

Acceptors: 3

Donors: 2

Oil: SOLID

IUPACNAME: N-[(1E)-2-(5-bromo-2-methoxyphenyl)-1-azavinyl](5-bromo-2-hydroxyphenyl)carbox amide

Rotation Bonds: 5

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: c1(C(N\N=C\c2c(ccc(c2)Br)OC)=O)c(ccc(c1)Br)O

ID: ST098022

Formula: C18H20BrN3O2

MW: 390.28

LogP: 4.76

LogS: -4.84

Acceptors: 2

Donors: 2

Oil: SOLID

IUPACNAME: N-{(1E)-2-[4-(diethylamino)phenyl]-1-azavinyl}(5-bromo-2-hydroxyphenyl)carboxa mide

Rotation Bonds: 5

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: c1(C(N\N=C\c2ccc(cc2)N(CC)CC)=O)c(ccc(c1)Br)O

ID: ST098023

Formula: C19H23N3O2

MW: 325.41

LogP: 4.37

LogS: -4.79

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: N-{(1E)-2-[4-(diethylamino)phenyl]-1-azavinyl}(4-methoxyphenyl)carboxamide

Rotation Bonds: 3

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: C(c1ccc(cc1)OC)(N\N=C\c1ccc(cc1)N(CC)CC)=O

ID: ST098024

Formula: C17H12Cl2N2O

MW: 331.2

LogP: 5.06

LogS: -4.97

Acceptors: 1

Donors: 0

Oil: SOLID

IUPACNAME: 4-[(2,4-dichlorophenyl)methylene]-3-methyl-1-phenyl-1,2-diazolin-5-one

Rotation Bonds: 1

Lipinski: 4

N+O: 3

Chiral Centers: 0

Smiles: C1(/C(N(c2ccccc2)N=C1C)=O)=C\c1c(cc(cc1)Cl)Cl

ID: ST098025

Formula: C16H15ClN2O3

MW: 318.76

LogP: 3.57

LogS: -4.35

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2,5-dimethoxyphenyl)-1-azavinyl](3-chlorophenyl)carboxamide

Rotation Bonds: 5

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: C(c1cc(Cl)ccc1)(N\N=C\c1c(ccc(c1)OC)OC)=O

ID: ST098026

Formula: C20H12Br3N3O3

MW: 582.05

LogP: 5.28

LogS: -5.43

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: 2-[(1E)-2-(4-pyridylcarbonylamino)-2-azavinyl]-4,6-dibromophenyl 3-bromobenzoa te

Rotation Bonds: 4

Lipinski: 3

N+O: 6

Chiral Centers: 0

Smiles: c1(OC(c2cc(Br)ccc2)=O)c(cc(cc1Br)Br)/C=N\NC(=O)c1ccncc1

ID: ST098027

Formula: C18H19N3O4

MW: 341.37

LogP: 1.98

LogS: -3.97

Acceptors: 4

Donors: 2

Oil: SOLID

IUPACNAME: N-(4-{N-[(1E)-2-(2,4-dimethoxyphenyl)-1-azavinyl]carbamoyl}phenyl)acetamide

Rotation Bonds: 4

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: C(c1ccc(NC(=O)C)cc1)(N\N=C\c1c(cc(cc1)OC)OC)=O

ID: ST098028

Formula: C15H12Br2N2O2

MW: 412.08

LogP: 4.43

LogS: -4.62

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1E)-2-(5-bromo-2-methoxyphenyl)-1-azavinyl](3-bromophenyl)carboxamide

Rotation Bonds: 4

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: C(c1cc(Br)ccc1)(N\N=C\c1c(ccc(c1)Br)OC)=O

ID: ST098029

Formula: C15H12Br2N2O2

MW: 412.08

LogP: 4.51

LogS: -4.64

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1E)-2-(5-bromo-2-methoxyphenyl)-1-azavinyl](4-bromophenyl)carboxamide

Rotation Bonds: 2

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: c1(c(ccc(c1)Br)OC)/C=N\NC(c1ccc(cc1)Br)=O

ID: ST098030

Formula: C15H13BrN2O2

MW: 333.18

LogP: 3.88

LogS: -4.35

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1E)-2-(5-bromo-2-methoxyphenyl)-1-azavinyl]benzamide

Rotation Bonds: 2

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: c1(c(ccc(c1)Br)OC)/C=N\NC(=O)c1ccccc1

ID: ST098031

Formula: C15H12BrN3O4

MW: 378.18

LogP: 3.58

LogS: -4.35

Acceptors: 4

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1E)-2-(5-bromo-2-methoxyphenyl)-1-azavinyl](3-nitrophenyl)carboxamide

Rotation Bonds: 4

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: [N+](c1cc(C(N\N=C\c2c(ccc(c2)Br)OC)=O)ccc1)([O-])=O

ID: ST098032

Formula: C15H13N3O4

MW: 299.29

LogP: 2.81

LogS: -4.01

Acceptors: 4

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2-methoxy-5-nitrophenyl)-1-azavinyl]benzamide

Rotation Bonds: 2

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: [N+](c1cc(/C=N\NC(=O)c2ccccc2)c(cc1)OC)([O-])=O

ID: ST098033

Formula: C26H19BrN2O3

MW: 487.35

LogP: 7.52

LogS: -6.28

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: 1-{(1E)-2-[(4-bromophenyl)carbonylamino]-2-azavinyl}-2-naphthyl 2-methylbenzoa te

Rotation Bonds: 4

Lipinski: 3

N+O: 5

Chiral Centers: 0

Smiles: C(Oc1c(c2ccccc2cc1)/C=N\NC(c1ccc(cc1)Br)=O)(c1c(C)cccc1)=O

ID: ST098034

Formula: C17H13ClN2O

MW: 296.76

LogP: 4.52

LogS: -4.72

Acceptors: 1

Donors: 0

Oil: SOLID

IUPACNAME: 4-[(4-chlorophenyl)methylene]-3-methyl-1-phenyl-1,2-diazolin-5-one

Rotation Bonds: 0

Lipinski: 4

N+O: 3

Chiral Centers: 0

Smiles: C1(/C(N(c2ccccc2)N=C1C)=O)=C\c1ccc(cc1)Cl

ID: ST098035

Formula: C16H14Br2N2O2

MW: 426.11

LogP: 5.09

LogS: -4.9

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1E)-2-(5-bromo-2-ethoxyphenyl)-1-azavinyl](4-bromophenyl)carboxamide

Rotation Bonds: 3

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: c1(c(ccc(c1)Br)OCC)/C=N\NC(c1ccc(cc1)Br)=O

ID: ST098036

Formula: C17H16Br2N2O2

MW: 440.13

LogP: 5.59

LogS: -5.13

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1E)-2-(5-bromo-2-propoxyphenyl)-1-azavinyl](4-bromophenyl)carboxamide

Rotation Bonds: 4

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: c1(c(ccc(c1)Br)OCCC)/C=N\NC(c1ccc(cc1)Br)=O

ID: ST098037

Formula: C20H23BrN2O3

MW: 419.32

LogP: 5.9

LogS: -5.39

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2,4-dipropoxyphenyl)-1-azavinyl](4-bromophenyl)carboxamide

Rotation Bonds: 8

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: C(c1ccc(cc1)Br)(N\N=C\c1c(cc(cc1)OCCC)OCCC)=O

ID: ST098038

Formula: C23H21BrN2O4

MW: 469.33

LogP: 5.73

LogS: -5.54

Acceptors: 4

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2,3-dimethoxyphenyl)-1-azavinyl]{4-[(3-bromophenyl)methoxy]phenyl}c arboxamide

Rotation Bonds: 6

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: C(c1ccc(OCc2cc(Br)ccc2)cc1)(N\N=C\c1c(c(OC)ccc1)OC)=O

ID: ST098039

Formula: C19H20N2O4

MW: 340.38

LogP: 3.74

LogS: -4.57

Acceptors: 4

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2,3-dimethoxyphenyl)-1-azavinyl](4-prop-2-enyloxyphenyl)carboxamide

Rotation Bonds: 6

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: C(c1ccc(cc1)OCC=C)(N\N=C\c1c(c(OC)ccc1)OC)=O

ID: ST098040

Formula: C18H20N2O4

MW: 328.37

LogP: 3.24

LogS: -4.35

Acceptors: 4

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2,3-dimethoxyphenyl)-1-azavinyl](4-ethoxyphenyl)carboxamide

Rotation Bonds: 5

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: C(c1ccc(cc1)OCC)(N\N=C\c1c(c(OC)ccc1)OC)=O

ID: ST098041

Formula: C21H14Br2FN3O3

MW: 535.17

LogP: 4.84

LogS: -5.03

Acceptors: 3

Donors: 3

Oil: SOLID

IUPACNAME: N-(3-{N-[(1E)-2-(3,5-dibromo-2-hydroxyphenyl)-1-azavinyl]carbamoyl}phenyl)(4-f luorophenyl)carboxamide

Rotation Bonds: 4

Lipinski: 3

N+O: 6

Chiral Centers: 0

Smiles: C(Nc1cc(C(N\N=C\c2c(c(Br)cc(c2)Br)O)=O)ccc1)(c1ccc(cc1)F)=O

ID: ST098042

Formula: C24H22N4O6

MW: 462.46

LogP: 4.3

LogS: -5.14

Acceptors: 6

Donors: 2

Oil: SOLID

IUPACNAME: N-(3-{N-[(1E)-2-(2-ethoxy-5-nitrophenyl)-1-azavinyl]carbamoyl}phenyl)(4-methox yphenyl)carboxamide

Rotation Bonds: 4

Lipinski: 4

N+O: 10

Chiral Centers: 0

Smiles: [N+](c1cc(/C=N\NC(c2cc(NC(c3ccc(cc3)OC)=O)ccc2)=O)c(cc1)OCC)([O-])=O

ID: ST098043

Formula: C24H23N3O5

MW: 433.46

LogP: 4.03

LogS: -5

Acceptors: 5

Donors: 2

Oil: SOLID

IUPACNAME: N-(3-{N-[(1E)-2-(2,4-dimethoxyphenyl)-1-azavinyl]carbamoyl}phenyl)(4-methoxyph enyl)carboxamide

Rotation Bonds: 5

Lipinski: 4

N+O: 8

Chiral Centers: 0

Smiles: C(Nc1cc(C(N\N=C\c2c(cc(cc2)OC)OC)=O)ccc1)(c1ccc(cc1)OC)=O

ID: ST098044

Formula: C19H21N3O4

MW: 355.39

LogP: 3.09

LogS: -4.2

Acceptors: 4

Donors: 3

Oil: SOLID

IUPACNAME: N-(4-{N-[(1E)-2-(2-hydroxy-3-methoxyphenyl)-1-azavinyl]carbamoyl}phenyl)butana mide

Rotation Bonds: 6

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: C(c1ccc(NC(=O)CCC)cc1)(N\N=C\c1c(c(OC)ccc1)O)=O

ID: ST098045

Formula: C22H18ClN3O4

MW: 423.86

LogP: 4.12

LogS: -4.81

Acceptors: 4

Donors: 3

Oil: SOLID

IUPACNAME: N-(4-{N-[(1E)-2-(2-hydroxy-5-methoxyphenyl)-1-azavinyl]carbamoyl}phenyl)(4-chl orophenyl)carboxamide

Rotation Bonds: 4

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: C(Nc1ccc(C(N\N=C\c2c(ccc(c2)OC)O)=O)cc1)(c1ccc(cc1)Cl)=O

ID: ST098046

Formula: C22H19BrN2O3

MW: 439.31

LogP: 5.77

LogS: -5.45

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1E)-2-(5-bromo-2-methoxyphenyl)-1-azavinyl][4-(phenylmethoxy)phenyl]carbox amide

Rotation Bonds: 3

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: c1(c(ccc(c1)Br)OC)/C=N\NC(c1ccc(OCc2ccccc2)cc1)=O

ID: ST098047

Formula: C22H19N3O6

MW: 421.41

LogP: 4.54

LogS: -5.04

Acceptors: 6

Donors: 2

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2-hydroxy-5-methoxy-3-nitrophenyl)-1-azavinyl][4-(phenylmethoxy)phe nyl]carboxamide

Rotation Bonds: 4

Lipinski: 4

N+O: 9

Chiral Centers: 0

Smiles: c1([N+]([O-])=O)c(c(/C=N\NC(c2ccc(OCc3ccccc3)cc2)=O)cc(c1)OC)O

ID: ST098048

Formula: C22H19N3O3

MW: 373.41

LogP: 4.4

LogS: -4.77

Acceptors: 3

Donors: 3

Oil: SOLID

IUPACNAME: N-(3-{N-[(1E)-2-(2-hydroxyphenyl)-1-azavinyl]carbamoyl}phenyl)(4-methylphenyl) carboxamide

Rotation Bonds: 4

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: C(Nc1cc(C(N\N=C\c2c(O)cccc2)=O)ccc1)(c1ccc(cc1)C)=O

ID: ST098049

Formula: C23H20N4O6

MW: 448.44

LogP: 4.22

LogS: -4.97

Acceptors: 6

Donors: 3

Oil: SOLID

IUPACNAME: N-(3-{N-[(1E)-2-(2-hydroxy-5-methoxy-3-nitrophenyl)-1-azavinyl]carbamoyl}pheny l)(4-methylphenyl)carboxamide

Rotation Bonds: 4

Lipinski: 4

N+O: 10

Chiral Centers: 0

Smiles: c1([N+]([O-])=O)c(c(/C=N\NC(c2cc(NC(c3ccc(cc3)C)=O)ccc2)=O)cc(c1)OC)O

ID: ST098050

Formula: C28H23N3O5

MW: 481.51

LogP: 6.71

LogS: -6.14

Acceptors: 5

Donors: 1

Oil: SOLID

IUPACNAME: N-((1E)-2-{2-[(2-nitrophenyl)methoxy]phenyl}-1-azavinyl)[4-(phenylmethoxy)phen yl]carboxamide

Rotation Bonds: 5

Lipinski: 3

N+O: 8

Chiral Centers: 0

Smiles: [N+](c1c(COc2c(/C=N\NC(c3ccc(OCc4ccccc4)cc3)=O)cccc2)cccc1)([O-])=O

ID: ST098051

Formula: C21H15I2N3O3

MW: 611.18

LogP: 6.69

LogS: -5.77

Acceptors: 3

Donors: 3

Oil: SOLID

IUPACNAME: N-(4-{N-[(1E)-2-(2-hydroxy-3,5-diiodophenyl)-1-azavinyl]carbamoyl}phenyl)benza mide

Rotation Bonds: 3

Lipinski: 2

N+O: 6

Chiral Centers: 0

Smiles: C(Nc1ccc(C(N\N=C\c2c(c(I)cc(c2)I)O)=O)cc1)(=O)c1ccccc1

ID: ST098052

Formula: C24H23N3O4

MW: 417.46

LogP: 4.7

LogS: -5.17

Acceptors: 4

Donors: 2

Oil: SOLID

IUPACNAME: N-(3-{N-[(1E)-2-(2,4-dimethoxyphenyl)-1-azavinyl]carbamoyl}phenyl)(4-methylphe nyl)carboxamide

Rotation Bonds: 5

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: C(Nc1cc(C(N\N=C\c2c(cc(cc2)OC)OC)=O)ccc1)(c1ccc(cc1)C)=O

ID: ST098053

Formula: C25H23N3O3

MW: 413.48

LogP: 5.5

LogS: -5.38

Acceptors: 3

Donors: 3

Oil: SOLID

IUPACNAME: N-(3-{N-[(1E)-2-(2-hydroxy-3-prop-2-enylphenyl)-1-azavinyl]carbamoyl}phenyl)(4 -methylphenyl)carboxamide

Rotation Bonds: 6

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: C(Nc1cc(C(N\N=C\c2c(c(CC=C)ccc2)O)=O)ccc1)(c1ccc(cc1)C)=O

ID: ST098054

Formula: C23H21N3O4

MW: 403.44

LogP: 4.22

LogS: -4.84

Acceptors: 4

Donors: 3

Oil: SOLID

IUPACNAME: N-(3-{N-[(1E)-2-(2-hydroxy-5-methoxyphenyl)-1-azavinyl]carbamoyl}phenyl)(4-met hylphenyl)carboxamide

Rotation Bonds: 5

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: C(Nc1cc(C(N\N=C\c2c(ccc(c2)OC)O)=O)ccc1)(c1ccc(cc1)C)=O

ID: ST098055

Formula: C19H21N3O4

MW: 355.39

LogP: 2.84

LogS: -4.17

Acceptors: 4

Donors: 3

Oil: SOLID

IUPACNAME: N-(4-{N-[(1E)-2-(2-hydroxy-5-methoxyphenyl)-1-azavinyl]carbamoyl}phenyl)butana mide

Rotation Bonds: 5

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: c1(c(ccc(c1)OC)O)/C=N\NC(c1ccc(NC(=O)CCC)cc1)=O

ID: ST098056

Formula: C19H21N3O3

MW: 339.39

LogP: 3.44

LogS: -4.42

Acceptors: 3

Donors: 2

Oil: SOLID

IUPACNAME: N-(4-{N-[(1E)-2-(2-methoxyphenyl)-1-azavinyl]carbamoyl}phenyl)butanamide

Rotation Bonds: 5

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: C(c1ccc(NC(=O)CCC)cc1)(N\N=C\c1c(OC)cccc1)=O

ID: ST098057

Formula: C21H16Br2N2O3

MW: 504.18

LogP: 5.37

LogS: -5.23

Acceptors: 3

Donors: 2

Oil: SOLID

IUPACNAME: N-{(1E)-2-[2-(phenylmethoxy)phenyl]-1-azavinyl}(3,5-dibromo-2-hydroxyphenyl)ca rboxamide

Rotation Bonds: 6

Lipinski: 3

N+O: 5

Chiral Centers: 0

Smiles: c1(c(c(Br)cc(c1)Br)O)C(N\N=C\c1c(OCc2ccccc2)cccc1)=O

ID: ST098058

Formula: C15H16F3N5

MW: 323.32

LogP: 2.64

LogS: -3.9

Acceptors: 0

Donors: 2

Oil: SOLID

IUPACNAME: (2E)-2-(iminopiperidylmethyl)-3-{[3-(trifluoromethyl)phenyl]amino}-3-azaprop-2 -enenitrile

Rotation Bonds: 1

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: C(/C(=N\Nc1cc(C(F)(F)F)ccc1)C#N)(N1CCCCC1)=N

ID: ST098059

Formula: C18H20N4O3

MW: 340.38

LogP: 4.24

LogS: -4.74

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: N-{(1E)-2-[4-(diethylamino)phenyl]-1-azavinyl}(2-nitrophenyl)carboxamide

Rotation Bonds: 4

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: [N+](c1c(C(N\N=C\c2ccc(cc2)N(CC)CC)=O)cccc1)([O-])=O

ID: ST098060

Formula: C34H26Cl2N6O2

MW: 621.53

LogP: 6.81

LogS: -6.83

Acceptors: 2

Donors: 2

Oil: SOLID

IUPACNAME: 1-(4-chlorophenyl)-4-[({4-[4-({[1-(4-chlorophenyl)-3-methyl-5-oxo(1,2-diazolin -4-ylidene)]methyl}amino)phenyl]phenyl}amino)methylene]-3-methyl-1,2-diazolin- 5-one

Rotation Bonds: 0

Lipinski: 2

N+O: 8

Chiral Centers: 0

Smiles: N1(N=C(C)C(/C1=O)=C/Nc1ccc(cc1)c1ccc(N\C=C2\C(N(c3ccc(cc3)Cl)N=C2C)=O)cc1)c1ccc(cc1)Cl

ID: ST098061

Formula: C18H13BrN4S

MW: 397.3

LogP: 5.04

LogS: -5.01

Acceptors: 0

Donors: 1

Oil: SOLID

IUPACNAME: (2E)-2-[4-(4-bromophenyl)(1,3-thiazol-2-yl)]-3-[(4-methylphenyl)amino]-3-azapr op-2-enenitrile

Rotation Bonds: 1

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: n1c(/C(=N\Nc2ccc(cc2)C)C#N)scc1c1ccc(cc1)Br

ID: ST098062

Formula: C24H18N4O5

MW: 442.43

LogP: 4.11

LogS: -4.99

Acceptors: 5

Donors: 3

Oil: SOLID

IUPACNAME: 8-[(1Z)-2-(2-methoxyphenyl)-2-azavinyl]-2-amino-5-hydroxy-4-(3-nitrophenyl)-4H -chromene-3-carbonitrile

Rotation Bonds: 4

Lipinski: 4

N+O: 9

Chiral Centers: 1

Smiles: C=1(C(c2c(ccc(c2OC1N)/C=N/c1c(OC)cccc1)O)c1cc([N+]([O-])=O)ccc1)C#N

ID: ST098063

Formula: C24H18N4O5

MW: 442.43

LogP: 4.26

LogS: -5.04

Acceptors: 5

Donors: 3

Oil: SOLID

IUPACNAME: (4R)-8-[(1Z)-2-(3-methoxyphenyl)-2-azavinyl]-2-amino-5-hydroxy-4-(2-nitropheny l)-4H-chromene-3-carbonitrile

Rotation Bonds: 3

Lipinski: 4

N+O: 9

Chiral Centers: 1

Smiles: C=1([C@@H](c2c(ccc(c2OC1N)/C=N/c1cc(OC)ccc1)O)c1c([N+]([O-])=O)cccc1)C#N

ID: ST098064

Formula: C23H16N4O4

MW: 412.4

LogP: 4.34

LogS: -4.95

Acceptors: 4

Donors: 3

Oil: SOLID

IUPACNAME: (4R)-8-((1Z)-2-phenyl-2-azavinyl)-2-amino-5-hydroxy-4-(2-nitrophenyl)-4H-chrom ene-3-carbonitrile

Rotation Bonds: 2

Lipinski: 4

N+O: 8

Chiral Centers: 1

Smiles: C=1([C@@H](c2c(ccc(c2OC1N)/C=N/c1ccccc1)O)c1c([N+]([O-])=O)cccc1)C#N

ID: ST098065

Formula: C24H18N4O5

MW: 442.43

LogP: 4.06

LogS: -4.99

Acceptors: 5

Donors: 3

Oil: SOLID

IUPACNAME: 8-[(1Z)-2-(4-methoxyphenyl)-2-azavinyl]-2-amino-5-hydroxy-4-(3-nitrophenyl)-4H -chromene-3-carbonitrile

Rotation Bonds: 3

Lipinski: 4

N+O: 9

Chiral Centers: 1

Smiles: C=1(C(c2c(ccc(c2OC1N)/C=N/c1ccc(cc1)OC)O)c1cc([N+]([O-])=O)ccc1)C#N

ID: ST098066

Formula: C22H27BrN2O2

MW: 431.37

LogP: 7.36

LogS: -5.97

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2-octyloxyphenyl)-1-azavinyl](3-bromophenyl)carboxamide

Rotation Bonds: 11

Lipinski: 3

N+O: 4

Chiral Centers: 0

Smiles: C(c1cc(Br)ccc1)(N\N=C\c1c(OCCCCCCCC)cccc1)=O

ID: ST098067

Formula: C22H18ClN3O4

MW: 423.86

LogP: 4.36

LogS: -4.84

Acceptors: 4

Donors: 3

Oil: SOLID

IUPACNAME: N-(4-{N-[(1E)-2-(2-hydroxy-3-methoxyphenyl)-1-azavinyl]carbamoyl}phenyl)(2-chl orophenyl)carboxamide

Rotation Bonds: 5

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: C(c1c(Cl)cccc1)(Nc1ccc(C(N\N=C\c2c(c(OC)ccc2)O)=O)cc1)=O

ID: ST098068

Formula: C21H16BrN3O4

MW: 454.28

LogP: 5.28

LogS: -5.29

Acceptors: 4

Donors: 1

Oil: SOLID

IUPACNAME: N-{(1E)-2-[5-bromo-2-(phenylmethoxy)phenyl]-1-azavinyl}(4-nitrophenyl)carboxam ide

Rotation Bonds: 4

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: [N+](c1ccc(C(N\N=C\c2c(OCc3ccccc3)ccc(c2)Br)=O)cc1)([O-])=O

ID: ST098069

Formula: C22H18N4O7

MW: 450.41

LogP: 4.66

LogS: -5.18

Acceptors: 7

Donors: 1

Oil: SOLID

IUPACNAME: N-{(1E)-2-[3-methoxy-2-(phenylmethoxy)phenyl]-1-azavinyl}(3,5-dinitrophenyl)ca rboxamide

Rotation Bonds: 5

Lipinski: 4

N+O: 11

Chiral Centers: 0

Smiles: [N+](c1cc([N+]([O-])=O)cc(c1)C(N\N=C\c1c(OCc2ccccc2)c(OC)ccc1)=O)([O-])=O

ID: ST098070

Formula: C22H17I2N3O3

MW: 625.2

LogP: 7.2

LogS: -6

Acceptors: 3

Donors: 3

Oil: SOLID

IUPACNAME: N-(3-{N-[(1E)-2-(2-hydroxy-3,5-diiodophenyl)-1-azavinyl]carbamoyl}phenyl)(4-me thylphenyl)carboxamide

Rotation Bonds: 4

Lipinski: 2

N+O: 6

Chiral Centers: 0

Smiles: C(Nc1cc(C(N\N=C\c2c(c(I)cc(c2)I)O)=O)ccc1)(c1ccc(cc1)C)=O

ID: ST098071

Formula: C22H17Br2N3O3

MW: 531.2

LogP: 5.45

LogS: -5.28

Acceptors: 3

Donors: 3

Oil: SOLID

IUPACNAME: N-(3-{N-[(1E)-2-(3,5-dibromo-2-hydroxyphenyl)-1-azavinyl]carbamoyl}phenyl)(4-m ethylphenyl)carboxamide

Rotation Bonds: 4

Lipinski: 3

N+O: 6

Chiral Centers: 0

Smiles: C(Nc1cc(C(N\N=C\c2c(c(Br)cc(c2)Br)O)=O)ccc1)(c1ccc(cc1)C)=O

ID: ST098072

Formula: C22H19N3O4

MW: 389.41

LogP: 3.94

LogS: -4.53

Acceptors: 4

Donors: 4

Oil: SOLID

IUPACNAME: N-(4-{N-[(1E)-2-(2,4-dihydroxyphenyl)-1-azavinyl]carbamoyl}phenyl)(2-methylphe nyl)carboxamide

Rotation Bonds: 5

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: C(Nc1ccc(C(N\N=C\c2c(cc(cc2)O)O)=O)cc1)(c1c(C)cccc1)=O

ID: ST098073

Formula: C23H20N4O7

MW: 464.43

LogP: 5.21

LogS: -5.43

Acceptors: 7

Donors: 1

Oil: SOLID

IUPACNAME: N-((1E)-2-{3-methoxy-2-[(3-methylphenyl)methoxy]phenyl}-1-azavinyl)(3,5-dinitr ophenyl)carboxamide

Rotation Bonds: 6

Lipinski: 4

N+O: 11

Chiral Centers: 0

Smiles: [N+](c1cc([N+]([O-])=O)cc(c1)C(N\N=C\c1c(OCc2cc(C)ccc2)c(OC)ccc1)=O)([O-])=O

ID: ST098074

Formula: C30H26N4O7

MW: 554.56

LogP: 7.54

LogS: -6.64

Acceptors: 7

Donors: 1

Oil: SOLID

IUPACNAME: N-((1E)-2-{2,4-bis[(3-methylphenyl)methoxy]phenyl}-1-azavinyl)(3,5-dinitrophen yl)carboxamide

Rotation Bonds: 8

Lipinski: 2

N+O: 11

Chiral Centers: 0

Smiles: [N+](c1cc([N+]([O-])=O)cc(c1)C(N\N=C\c1c(cc(cc1)OCc1cc(C)ccc1)OCc1cc(C)ccc1)=O)([O-])=O

ID: ST098075

Formula: C16H15N3O5

MW: 329.31

LogP: 2.86

LogS: -4.14

Acceptors: 5

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2,4-dimethoxyphenyl)-1-azavinyl](4-nitrophenyl)carboxamide

Rotation Bonds: 4

Lipinski: 4

N+O: 8

Chiral Centers: 0

Smiles: [N+](c1ccc(C(N\N=C\c2c(cc(cc2)OC)OC)=O)cc1)([O-])=O

ID: ST098076

Formula: C21H14N4O7

MW: 434.36

LogP: 4.73

LogS: -5.12

Acceptors: 7

Donors: 1

Oil: SOLID

IUPACNAME: 2-[(1Z)-2-(phenylcarbonylamino)-2-azavinyl]phenyl 3,5-dinitrobenzoate

Rotation Bonds: 3

Lipinski: 4

N+O: 11

Chiral Centers: 0

Smiles: [N+](c1cc([N+]([O-])=O)cc(C(Oc2c(/C=N/NC(=O)c3ccccc3)cccc2)=O)c1)([O-])=O

ID: ST098077

Formula: C22H16N4O8

MW: 464.39

LogP: 4.49

LogS: -5.16

Acceptors: 8

Donors: 1

Oil: SOLID

IUPACNAME: 2-{(1Z)-2-[(4-methoxyphenyl)carbonylamino]-2-azavinyl}phenyl 3,5-dinitrobenzoa te

Rotation Bonds: 3

Lipinski: 4

N+O: 12

Chiral Centers: 0

Smiles: [N+](c1cc([N+]([O-])=O)cc(C(Oc2c(/C=N/NC(c3ccc(cc3)OC)=O)cccc2)=O)c1)([O-])=O

ID: ST098078

Formula: C24H20N2O3

MW: 384.43

LogP: 5.95

LogS: -5.54

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: 2-{(1E)-2-[(3-methylphenyl)carbonylamino]-2-azavinyl}phenyl (2E)-3-phenylprop- 2-enoate

Rotation Bonds: 6

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: C(c1cc(C)ccc1)(N\N=C\c1c(OC(/C=C\c2ccccc2)=O)cccc1)=O

ID: ST098079

Formula: C18H19FN2O3

MW: 330.36

LogP: 4.02

LogS: -4.57

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2,4-diethoxyphenyl)-1-azavinyl](4-fluorophenyl)carboxamide

Rotation Bonds: 6

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: C(c1ccc(cc1)F)(N\N=C\c1c(cc(cc1)OCC)OCC)=O

ID: ST098080

Formula: C26H36N2O4

MW: 440.58

LogP: 7.38

LogS: -6.24

Acceptors: 4

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2,3-dimethoxyphenyl)-1-azavinyl](4-decyloxyphenyl)carboxamide

Rotation Bonds: 13

Lipinski: 3

N+O: 6

Chiral Centers: 0

Smiles: C(c1ccc(cc1)OCCCCCCCCCC)(N\N=C\c1c(c(OC)ccc1)OC)=O

ID: ST098081

Formula: C21H26N2O2

MW: 338.45

LogP: 6.32

LogS: -5.46

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2-heptyloxyphenyl)-1-azavinyl]benzamide

Rotation Bonds: 9

Lipinski: 3

N+O: 4

Chiral Centers: 0

Smiles: C(N\N=C\c1c(OCCCCCCC)cccc1)(=O)c1ccccc1

ID: ST098082

Formula: C23H31N3O2

MW: 381.52

LogP: 6.59

LogS: -5.79

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2-heptyloxyphenyl)-1-azavinyl][4-(dimethylamino)phenyl]carboxamide

Rotation Bonds: 9

Lipinski: 3

N+O: 5

Chiral Centers: 0

Smiles: C(c1ccc(cc1)N(C)C)(N\N=C\c1c(OCCCCCCC)cccc1)=O

ID: ST098083

Formula: C16H15BrN2O3

MW: 363.21

LogP: 3.6

LogS: -4.38

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2,5-dimethoxyphenyl)-1-azavinyl](3-bromophenyl)carboxamide

Rotation Bonds: 5

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: C(c1cc(Br)ccc1)(N\N=C\c1c(ccc(c1)OC)OC)=O

ID: ST098084

Formula: C19H21BrN2O2

MW: 389.29

LogP: 5.87

LogS: -5.27

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2-pentyloxyphenyl)-1-azavinyl](3-bromophenyl)carboxamide

Rotation Bonds: 8

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: C(c1cc(Br)ccc1)(N\N=C\c1c(OCCCCC)cccc1)=O

ID: ST098085

Formula: C20H12Br3N3O3

MW: 582.05

LogP: 5.29

LogS: -5.43

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: 2-[(1E)-2-(4-pyridylcarbonylamino)-2-azavinyl]-4,6-dibromophenyl 2-bromobenzoa te

Rotation Bonds: 4

Lipinski: 3

N+O: 6

Chiral Centers: 0

Smiles: C(Oc1c(cc(cc1Br)Br)/C=N\NC(=O)c1ccncc1)(c1c(Br)cccc1)=O

ID: ST098086

Formula: C21H14Br2FN3O3

MW: 535.17

LogP: 5.27

LogS: -5.41

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: 2-{(1E)-2-[(6-methyl(3-pyridyl))carbonylamino]-2-azavinyl}-4,6-dibromophenyl 3 -fluorobenzoate

Rotation Bonds: 5

Lipinski: 3

N+O: 6

Chiral Centers: 0

Smiles: c1(OC(c2cc(F)ccc2)=O)c(cc(cc1Br)Br)/C=N\NC(c1cnc(cc1)C)=O

ID: ST098087

Formula: C23H15Br2IN2O5

MW: 686.1

LogP: 7.11

LogS: -6.27

Acceptors: 5

Donors: 1

Oil: SOLID

IUPACNAME: 2-[(1E)-2-(2H,3H-benzo[3,4-e]1,4-dioxan-6-ylcarbonylamino)-2-azavinyl]-4,6-dib romophenyl 2-iodobenzoate

Rotation Bonds: 5

Lipinski: 2

N+O: 7

Chiral Centers: 0

Smiles: C(Oc1c(cc(cc1Br)Br)/C=N\NC(c1cc2OCCOc2cc1)=O)(c1c(I)cccc1)=O

ID: ST098088

Formula: C23H17N3O7

MW: 447.4

LogP: 4.47

LogS: -5.14

Acceptors: 7

Donors: 1

Oil: SOLID

IUPACNAME: 2-[(1E)-2-(2H,3H-benzo[3,4-e]1,4-dioxan-6-ylcarbonylamino)-2-azavinyl]phenyl 4 -nitrobenzoate

Rotation Bonds: 4

Lipinski: 4

N+O: 10

Chiral Centers: 0

Smiles: [N+](c1ccc(C(Oc2c(/C=N\NC(c3cc4OCCOc4cc3)=O)cccc2)=O)cc1)([O-])=O

ID: ST098089

Formula: C24H18Br2N2O5

MW: 574.23

LogP: 6.55

LogS: -5.97

Acceptors: 5

Donors: 1

Oil: SOLID

IUPACNAME: 2-[(1E)-2-(2H,3H-benzo[3,4-e]1,4-dioxan-6-ylcarbonylamino)-2-azavinyl]-4,6-dib romophenyl 3-methylbenzoate

Rotation Bonds: 5

Lipinski: 2

N+O: 7

Chiral Centers: 0

Smiles: c1(OC(c2cc(C)ccc2)=O)c(cc(cc1Br)Br)/C=N\NC(c1cc2OCCOc2cc1)=O

ID: ST098090

Formula: C23H16BrN3O7

MW: 526.3

LogP: 5.11

LogS: -5.44

Acceptors: 7

Donors: 1

Oil: SOLID

IUPACNAME: 2-[(1Z)-2-(2H,3H-benzo[3,4-e]1,4-dioxan-6-ylcarbonylamino)-2-azavinyl]-4-bromo phenyl 4-nitrobenzoate

Rotation Bonds: 4

Lipinski: 3

N+O: 10

Chiral Centers: 0

Smiles: [N+](c1ccc(C(Oc2c(cc(cc2)Br)/C=N/NC(c2cc3OCCOc3cc2)=O)=O)cc1)([O-])=O

ID: ST098091

Formula: C23H15Br3N2O5

MW: 639.09

LogP: 6.63

LogS: -6.02

Acceptors: 5

Donors: 1

Oil: SOLID

IUPACNAME: 2-[(1E)-2-(2H,3H-benzo[3,4-e]1,4-dioxin-6-ylcarbonylamino)-2-azavinyl]-4,6-dib romophenyl 3-bromobenzoate

Rotation Bonds: 5

Lipinski: 2

N+O: 7

Chiral Centers: 0

Smiles: c1(OC(c2cc(Br)ccc2)=O)c(cc(cc1Br)Br)/C=N\NC(c1cc2OCCOc2cc1)=O

ID: ST098092

Formula: C20H11Br3FN3O3

MW: 600.04

LogP: 5.27

LogS: -5.44

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: 2-{(1E)-2-[(5-bromo(3-pyridyl))carbonylamino]-2-azavinyl}-4,6-dibromophenyl 3- fluorobenzoate

Rotation Bonds: 5

Lipinski: 3

N+O: 6

Chiral Centers: 0

Smiles: c1(OC(c2cc(F)ccc2)=O)c(cc(cc1Br)Br)/C=N\NC(c1cc(Br)cnc1)=O

ID: ST098093

Formula: C20H12Br2N4O5

MW: 548.15

LogP: 4.45

LogS: -5.16

Acceptors: 5

Donors: 1

Oil: SOLID

IUPACNAME: 2-{(1E)-2-[(5-bromo(3-pyridyl))carbonylamino]-2-azavinyl}-4-bromophenyl 4-nitr obenzoate

Rotation Bonds: 4

Lipinski: 3

N+O: 9

Chiral Centers: 0

Smiles: [N+](c1ccc(C(Oc2c(cc(cc2)Br)/C=N\NC(c2cc(Br)cnc2)=O)=O)cc1)([O-])=O

ID: ST098094

Formula: C17H18BrN3O5S

MW: 456.32

LogP: 2.71

LogS: -4.4

Acceptors: 5

Donors: 2

Oil: SOLID

IUPACNAME: N-[(1E)-2-(5-bromo-2,3-dimethoxyphenyl)-1-azavinyl]{2-[(methylamino)sulfonyl]p henyl}carboxamide

Rotation Bonds: 6

Lipinski: 4

N+O: 8

Chiral Centers: 0

Smiles: S(c1c(C(N\N=C\c2c(c(OC)cc(c2)Br)OC)=O)cccc1)(=O)(=O)NC

ID: ST098095

Formula: C17H14N4O4

MW: 338.32

LogP: 2.03

LogS: -4.09

Acceptors: 4

Donors: 0

Oil: SOLID

IUPACNAME: 3-[(1E)-2-(2-methoxy-5-nitrophenyl)-1-azavinyl]-2-methyl-3-hydroquinazolin-4-o ne

Rotation Bonds: 3

Lipinski: 4

N+O: 8

Chiral Centers: 0

Smiles: n1(c(c2ccccc2nc1C)=O)\N=C\c1cc([N+]([O-])=O)ccc1OC

ID: ST098096

Formula: C14H12N2O3

MW: 256.26

LogP: 2.47

LogS: -3.56

Acceptors: 3

Donors: 3

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2-hydroxyphenyl)-1-azavinyl](2-hydroxyphenyl)carboxamide

Rotation Bonds: 5

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: c1(C(N\N=C\c2c(O)cccc2)=O)c(O)cccc1

ID: ST098097

Formula: C15H13N3O4S

MW: 331.35

LogP: 4.1

LogS: -4.37

Acceptors: 4

Donors: 2

Oil: SOLID

IUPACNAME: 2-[2-(2-methoxy-5-nitrophenyl)-1,3,4-thiadiazolin-5-yl]phenol

Rotation Bonds: 4

Lipinski: 4

N+O: 7

Chiral Centers: 1

Smiles: C=1(SC(c2cc([N+]([O-])=O)ccc2OC)NN1)c1c(O)cccc1

ID: ST098098

Formula: C21H13F4N3O4

MW: 447.35

LogP: 5.06

LogS: -5.15

Acceptors: 4

Donors: 1

Oil: SOLID

IUPACNAME: N-((1Z)-2-{2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl}-1-azavinyl)(3-fluorop henyl)carboxamide

Rotation Bonds: 4

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: c1([N+]([O-])=O)c(Oc2c(/C=N/NC(c3cc(F)ccc3)=O)cccc2)ccc(C(F)(F)F)c1

ID: ST098099

Formula: C19H16N2O2

MW: 304.35

LogP: 3.64

LogS: -4.39

Acceptors: 2

Donors: 2

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2-hydroxynaphthyl)-1-azavinyl]-2-phenylacetamide

Rotation Bonds: 3

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: c1(c2c(cccc2)ccc1O)/C=N\NC(=O)Cc1ccccc1

ID: ST098100

Formula: C35H23Cl2N3O5

MW: 636.49

LogP: 9.5

LogS: -7.65

Acceptors: 5

Donors: 1

Oil: SOLID

IUPACNAME: 2-{(1E)-2-[4-(N-{(1Z)-2-[2-(4-chlorophenylcarbonyloxy)phenyl]-1-azavinyl}carba moyl)phenyl]-2-azavinyl}phenyl 4-chlorobenzoate

Rotation Bonds: 7

Lipinski: 2

N+O: 8

Chiral Centers: 0

Smiles: C(Oc1c(/C=N\c2ccc(C(N\N=C/c3c(OC(c4ccc(cc4)Cl)=O)cccc3)=O)cc2)cccc1)(c1ccc(cc1)Cl)=O

ID: ST098101

Formula: C22H16Cl2N2O3

MW: 427.29

LogP: 6.45

LogS: -5.7

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: 2-{(1E)-2-[(2,4-dichlorophenyl)carbonylamino]-2-azavinyl}phenyl 3-methylbenzoa te

Rotation Bonds: 6

Lipinski: 3

N+O: 5

Chiral Centers: 0

Smiles: c1(c(cc(cc1)Cl)Cl)C(N\N=C\c1c(OC(c2cc(C)ccc2)=O)cccc1)=O

ID: ST098102

Formula: C13H10N4O5

MW: 302.25

LogP: 0.43

LogS: -2.98

Acceptors: 5

Donors: 3

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2,4-dihydroxy-5-nitrophenyl)-1-azavinyl]-3-pyridylcarboxamide

Rotation Bonds: 4

Lipinski: 4

N+O: 9

Chiral Centers: 0

Smiles: c1([N+]([O-])=O)cc(/C=N\NC(c2cnccc2)=O)c(cc1O)O

ID: ST098103

Formula: C23H16N4O4

MW: 412.4

LogP: 4.24

LogS: -4.92

Acceptors: 4

Donors: 3

Oil: SOLID

IUPACNAME: 8-((1Z)-2-phenyl-2-azavinyl)-2-amino-5-hydroxy-4-(3-nitrophenyl)-4H-chromene-3 -carbonitrile

Rotation Bonds: 3

Lipinski: 4

N+O: 8

Chiral Centers: 1

Smiles: C=1(C(c2c(ccc(c2OC1N)/C=N/c1ccccc1)O)c1cc([N+]([O-])=O)ccc1)C#N

ID: ST098104

Formula: C16H16N2O3

MW: 284.31

LogP: 3.39

LogS: -4.05

Acceptors: 3

Donors: 2

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2-hydroxy-3-methoxyphenyl)-1-azavinyl](3-methylphenyl)carboxamide

Rotation Bonds: 5

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: C(c1cc(C)ccc1)(N\N=C\c1c(c(OC)ccc1)O)=O

ID: ST098105

Formula: C17H13BrN2O4

MW: 389.21

LogP: 0.98

LogS: -3.81

Acceptors: 4

Donors: 0

Oil: SOLID

IUPACNAME: 2-[(1E)-2-(5-bromo-2,4-dimethoxyphenyl)-1-azavinyl]benzo[c]azoline-1,3-dione

Rotation Bonds: 3

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: N1(C(c2ccccc2C1=O)=O)\N=C\c1c(cc(c(c1)Br)OC)OC

ID: ST098106

Formula: C14H13N3O3

MW: 271.28

LogP: 0.9

LogS: -3.13

Acceptors: 3

Donors: 3

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2,4-dihydroxyphenyl)-1-azaprop-1-enyl]-3-pyridylcarboxamide

Rotation Bonds: 4

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: c1(c(cc(cc1)O)O)/C(=N\NC(c1cnccc1)=O)C

ID: ST098107

Formula: C21H25N3O4

MW: 383.45

LogP: 3.83

LogS: -4.74

Acceptors: 4

Donors: 2

Oil: SOLID

IUPACNAME: N-(3-{N-[(1E)-2-(2,4-dimethoxyphenyl)-1-azavinyl]carbamoyl}phenyl)pentanamide

Rotation Bonds: 8

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: C(c1cc(NC(=O)CCCC)ccc1)(N\N=C\c1c(cc(cc1)OC)OC)=O

ID: ST098108

Formula: C19H20BrN3O3

MW: 418.29

LogP: 4.19

LogS: -4.65

Acceptors: 3

Donors: 3

Oil: SOLID

IUPACNAME: N-(3-{N-[(1E)-2-(5-bromo-2-hydroxyphenyl)-1-azavinyl]carbamoyl}phenyl)pentanam ide

Rotation Bonds: 7

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: C(c1cc(NC(=O)CCCC)ccc1)(N\N=C\c1c(ccc(c1)Br)O)=O

ID: ST098109

Formula: C15H12Cl2N2O3

MW: 339.18

LogP: 3.84

LogS: -4.27

Acceptors: 3

Donors: 2

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2-hydroxy-3-methoxyphenyl)-1-azavinyl](3,4-dichlorophenyl)carboxami de

Rotation Bonds: 5

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: C(c1cc(Cl)c(cc1)Cl)(N\N=C\c1c(c(OC)ccc1)O)=O

ID: ST098110

Formula: C15H15N3O3

MW: 285.3

LogP: 1.35

LogS: -3.59

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2,4-dimethoxyphenyl)-1-azavinyl]-3-pyridylcarboxamide

Rotation Bonds: 5

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: C(c1cnccc1)(N\N=C\c1c(cc(cc1)OC)OC)=O

ID: ST098111

Formula: C14H16FN5

MW: 273.31

LogP: 2.11

LogS: -3.66

Acceptors: 0

Donors: 2

Oil: SOLID

IUPACNAME: (2E)-3-[(4-fluorophenyl)amino]-2-(iminopiperidylmethyl)-3-azaprop-2-enenitrile

Rotation Bonds: 1

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: C(/C(=N\Nc1ccc(cc1)F)C#N)(N1CCCCC1)=N

ID: ST098112

Formula: C15H16F3N5

MW: 323.32

LogP: 2.62

LogS: -3.89

Acceptors: 0

Donors: 2

Oil: SOLID

IUPACNAME: (2E)-2-(iminopiperidylmethyl)-3-{[2-(trifluoromethyl)phenyl]amino}-3-azaprop-2 -enenitrile

Rotation Bonds: 1

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: C(/C(=N\Nc1c(C(F)(F)F)cccc1)C#N)(N1CCCCC1)=N

ID: ST098113

Formula: C14H16FN5

MW: 273.31

LogP: 2.02

LogS: -3.62

Acceptors: 0

Donors: 2

Oil: SOLID

IUPACNAME: (2E)-3-[(2-fluorophenyl)amino]-2-(iminopiperidylmethyl)-3-azaprop-2-enenitrile

Rotation Bonds: 1

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: C(/C(=N\Nc1c(F)cccc1)C#N)(N1CCCCC1)=N

ID: ST098114

Formula: C20H14N2O2

MW: 314.34

LogP: 4.12

LogS: -4.52

Acceptors: 2

Donors: 3

Oil: SOLID

IUPACNAME: 3-amino-9-hydroxy-1-phenyl-1H-benzo[f]chromene-2-carbonitrile

Rotation Bonds: 1

Lipinski: 4

N+O: 4

Chiral Centers: 1

Smiles: C1(=C(Oc2c(C1c1ccccc1)c1c(cc2)ccc(c1)O)N)C#N

ID: ST098115

Formula: C20H14N2O2

MW: 314.34

LogP: 3.95

LogS: -4.45

Acceptors: 2

Donors: 3

Oil: SOLID

IUPACNAME: 2-amino-10-hydroxy-4-phenyl-4H-benzo[g]chromene-3-carbonitrile

Rotation Bonds: 1

Lipinski: 4

N+O: 4

Chiral Centers: 1

Smiles: C1(=C(Oc2c(C1c1ccccc1)cc1c(cccc1)c2O)N)C#N

ID: ST098116

Formula: C16H12BrN3O

MW: 342.19

LogP: 3.25

LogS: -4.14

Acceptors: 1

Donors: 4

Oil: SOLID

IUPACNAME: 2,7-diamino-4-(3-bromophenyl)-4H-chromene-3-carbonitrile

Rotation Bonds: 1

Lipinski: 4

N+O: 4

Chiral Centers: 1

Smiles: C1(=C(Oc2c(C1c1cc(Br)ccc1)ccc(N)c2)N)C#N

ID: ST098117

Formula: C24H17ClN2O4S

MW: 464.93

LogP: 6.41

LogS: -5.93

Acceptors: 4

Donors: 1

Oil: SOLID

IUPACNAME: 2-{(1E)-2-[(2-methoxyphenyl)carbonylamino]-2-azavinyl}phenyl 3-chlorobenzo[b]t hiophene-2-carboxylate

Rotation Bonds: 6

Lipinski: 3

N+O: 6

Chiral Centers: 0

Smiles: c1(sc2ccccc2c1Cl)C(Oc1c(/C=N\NC(c2c(OC)cccc2)=O)cccc1)=O

ID: ST098118

Formula: C21H12Br4N2O3

MW: 659.95

LogP: 7.62

LogS: -6.24

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: 2-{(1Z)-2-[(4-bromophenyl)carbonylamino]-2-azavinyl}-4,6-dibromophenyl 2-bromo benzoate

Rotation Bonds: 4

Lipinski: 2

N+O: 5

Chiral Centers: 0

Smiles: C(Oc1c(cc(cc1Br)Br)/C=N/NC(c1ccc(cc1)Br)=O)(c1c(Br)cccc1)=O

ID: ST098119

Formula: C25H27N3O2

MW: 401.51

LogP: 6.09

LogS: -5.74

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: N-{(1E)-2-[4-(diethylamino)phenyl]-1-azavinyl}[2-(phenylmethoxy)phenyl]carboxa mide

Rotation Bonds: 6

Lipinski: 3

N+O: 5

Chiral Centers: 0

Smiles: c1(C(N\N=C\c2ccc(cc2)N(CC)CC)=O)c(OCc2ccccc2)cccc1

ID: ST098120

Formula: C16H13BrCl2N2O3

MW: 432.1

LogP: 4.55

LogS: -4.68

Acceptors: 3

Donors: 2

Oil: SOLID

IUPACNAME: N-[(1E)-2-(5-bromo-3-ethoxy-2-hydroxyphenyl)-1-azavinyl](2,4-dichlorophenyl)ca rboxamide

Rotation Bonds: 6

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: c1(c(cc(cc1)Cl)Cl)C(N\N=C\c1c(c(OCC)cc(c1)Br)O)=O

ID: ST098121

Formula: C15H13FN2O2

MW: 272.28

LogP: 3.21

LogS: -3.99

Acceptors: 2

Donors: 2

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2-hydroxy-3-methylphenyl)-1-azavinyl](3-fluorophenyl)carboxamide

Rotation Bonds: 4

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: C(c1cc(F)ccc1)(N\N=C\c1c(c(C)ccc1)O)=O

ID: ST098122

Formula: C25H25N3O2

MW: 399.49

LogP: 5.47

LogS: -5.51

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2-methoxyphenyl)-1-azavinyl][4-(2-1,2,3,4-tetrahydroisoquinolylmeth yl)phenyl]carboxamide

Rotation Bonds: 4

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: C(c1ccc(CN2Cc3ccccc3CC2)cc1)(N\N=C\c1c(OC)cccc1)=O

ID: ST098123

Formula: C24H23N3O2

MW: 385.47

LogP: 5.06

LogS: -5.2

Acceptors: 2

Donors: 2

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2-hydroxyphenyl)-1-azavinyl][4-(2-1,2,3,4-tetrahydroisoquinolylmeth yl)phenyl]carboxamide

Rotation Bonds: 4

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: C(c1ccc(CN2Cc3ccccc3CC2)cc1)(N\N=C\c1c(O)cccc1)=O

ID: ST098124

Formula: C31H29N3O2

MW: 475.59

LogP: 7.14

LogS: -6.44

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: N-{(1E)-2-[2-(phenylmethoxy)phenyl]-1-azavinyl}[4-(2-1,2,3,4-tetrahydroisoquin olylmethyl)phenyl]carboxamide

Rotation Bonds: 5

Lipinski: 3

N+O: 5

Chiral Centers: 0

Smiles: C(c1ccc(CN2Cc3ccccc3CC2)cc1)(N\N=C\c1c(OCc2ccccc2)cccc1)=O

ID: ST098125

Formula: C16H13N5O4

MW: 339.31

LogP: 2.39

LogS: -3.9

Acceptors: 4

Donors: 3

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2-hydroxy-5-nitrophenyl)-1-azavinyl](2-methylbenzimidazol-6-yl)carb oxamide

Rotation Bonds: 3

Lipinski: 4

N+O: 9

Chiral Centers: 0

Smiles: [N+](c1cc(/C=N\NC(c2cc3[nH]c(C)nc3cc2)=O)c(cc1)O)([O-])=O

ID: ST098126

Formula: C17H20N2O

MW: 268.36

LogP: 4.66

LogS: -4.65

Acceptors: 1

Donors: 1

Oil: SOLID

IUPACNAME: 2-((1E)-2-phenyl-2-azavinyl)-5-(diethylamino)phenol

Rotation Bonds: 4

Lipinski: 4

N+O: 3

Chiral Centers: 0

Smiles: c1c(N(CC)CC)ccc(c1O)/C=N\c1ccccc1

ID: ST098127

Formula: C18H15FN4O2

MW: 338.34

LogP: 3.43

LogS: -4.33

Acceptors: 2

Donors: 2

Oil: SOLID

IUPACNAME: N-[(1E)-2-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)-1-azavinyl](3-fluorophenyl )carboxamide

Rotation Bonds: 3

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: n1(c(c(/C=N\NC(c2cc(F)ccc2)=O)c(n1)C)O)c1ccccc1

ID: ST098128

Formula: C15H13BrN2O3

MW: 349.18

LogP: 3.36

LogS: -4.08

Acceptors: 3

Donors: 2

Oil: SOLID

IUPACNAME: N-[(1E)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-azavinyl]benzamide

Rotation Bonds: 3

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: c1(c(c(OC)cc(c1)Br)O)/C=N\NC(=O)c1ccccc1

ID: ST098129

Formula: C17H18N2O4

MW: 314.34

LogP: 3.14

LogS: -4.1

Acceptors: 4

Donors: 2

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2-hydroxy-3-methoxyphenyl)-1-azavinyl](4-ethoxyphenyl)carboxamide

Rotation Bonds: 5

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: C(c1ccc(cc1)OCC)(N\N=C\c1c(c(OC)ccc1)O)=O

ID: ST098130

Formula: C15H13BrN2O2

MW: 333.18

LogP: 3.94

LogS: -4.26

Acceptors: 2

Donors: 2

Oil: SOLID

IUPACNAME: N-[(1Z)-2-(2-hydroxy-5-methylphenyl)-1-azavinyl](4-bromophenyl)carboxamide

Rotation Bonds: 2

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: c1(c(ccc(c1)C)O)/C=N/NC(c1ccc(cc1)Br)=O

ID: ST098131

Formula: C14H10ClN3O5

MW: 335.7

LogP: 2.94

LogS: -3.91

Acceptors: 5

Donors: 3

Oil: SOLID

IUPACNAME: N-[(1E)-2-(5-chloro-2-hydroxy-3-nitrophenyl)-1-azavinyl](2-hydroxyphenyl)carbo xamide

Rotation Bonds: 4

Lipinski: 4

N+O: 8

Chiral Centers: 0

Smiles: c1([N+]([O-])=O)c(c(/C=N\NC(c2c(O)cccc2)=O)cc(c1)Cl)O

ID: ST098132

Formula: C15H14N2O3

MW: 270.29

LogP: 2.95

LogS: -3.78

Acceptors: 3

Donors: 3

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2-hydroxy-4-methylphenyl)-1-azavinyl](2-hydroxyphenyl)carboxamide

Rotation Bonds: 5

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: c1(C(N\N=C\c2c(cc(cc2)C)O)=O)c(O)cccc1

ID: ST098133

Formula: C30H29N3O5S

MW: 543.64

LogP: 6.19

LogS: -6.35

Acceptors: 5

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2,3-dimethoxyphenyl)-1-azavinyl](2-{[(4-methylphenyl)sulfonyl]benzy lamino}phenyl)carboxamide

Rotation Bonds: 6

Lipinski: 2

N+O: 8

Chiral Centers: 0

Smiles: S(N(c1c(C(N\N=C\c2c(c(OC)ccc2)OC)=O)cccc1)Cc1ccccc1)(c1ccc(cc1)C)(=O)=O

ID: ST098134

Formula: C28H25N3O4S

MW: 499.59

LogP: 6.02

LogS: -6

Acceptors: 4

Donors: 2

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2-hydroxyphenyl)-1-azavinyl](2-{[(4-methylphenyl)sulfonyl]benzylami no}phenyl)carboxamide

Rotation Bonds: 5

Lipinski: 3

N+O: 7

Chiral Centers: 0

Smiles: S(N(c1c(C(N\N=C\c2c(O)cccc2)=O)cccc1)Cc1ccccc1)(c1ccc(cc1)C)(=O)=O

ID: ST098135

Formula: C25H25N3O2

MW: 399.49

LogP: 5.28

LogS: -5.35

Acceptors: 2

Donors: 2

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2-hydroxyphenyl)-1-azaprop-1-enyl][4-(2-1,2,3,4-tetrahydroisoquinol ylmethyl)phenyl]carboxamide

Rotation Bonds: 4

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: N(/NC(c1ccc(CN2Cc3ccccc3CC2)cc1)=O)=C(\c1c(O)cccc1)C

ID: ST098136

Formula: C14H10ClFN2O2

MW: 292.7

LogP: 3.19

LogS: -3.95

Acceptors: 2

Donors: 2

Oil: SOLID

IUPACNAME: N-[(1E)-2-(5-chloro-2-hydroxyphenyl)-1-azavinyl](3-fluorophenyl)carboxamide

Rotation Bonds: 4

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: C(c1cc(F)ccc1)(N\N=C\c1c(ccc(c1)Cl)O)=O

ID: ST098137

Formula: C13H9BrN4O4

MW: 365.14

LogP: 1.13

LogS: -3.39

Acceptors: 4

Donors: 2

Oil: SOLID

IUPACNAME: N-[(1E)-2-(3-bromo-2-hydroxy-5-nitrophenyl)-1-azavinyl]-3-pyridylcarboxamide

Rotation Bonds: 3

Lipinski: 4

N+O: 8

Chiral Centers: 0

Smiles: [N+](c1cc(Br)c(c(c1)/C=N\NC(c1cnccc1)=O)O)([O-])=O

ID: ST098138

Formula: C18H16N2O4

MW: 324.34

LogP: 2.29

LogS: -3.87

Acceptors: 4

Donors: 3

Oil: SOLID

IUPACNAME: 2-amino-4-(3,4-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile

Rotation Bonds: 4

Lipinski: 4

N+O: 6

Chiral Centers: 1

Smiles: C1(=C(Oc2c(C1c1cc(OC)c(cc1)OC)ccc(O)c2)N)C#N

ID: ST098139

Formula: C16H11ClN2O2

MW: 298.73

LogP: 3.23

LogS: -4.01

Acceptors: 2

Donors: 3

Oil: SOLID

IUPACNAME: 2-amino-4-(4-chlorophenyl)-7-hydroxy-4H-chromene-3-carbonitrile

Rotation Bonds: 1

Lipinski: 4

N+O: 4

Chiral Centers: 1

Smiles: C1(=C(Oc2c(C1c1ccc(cc1)Cl)ccc(O)c2)N)C#N

ID: ST098140

Formula: C21H16N2O2

MW: 328.37

LogP: 4.54

LogS: -4.86

Acceptors: 2

Donors: 2

Oil: SOLID

IUPACNAME: 3-amino-1-(4-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile

Rotation Bonds: 0

Lipinski: 4

N+O: 4

Chiral Centers: 1

Smiles: C1(=C(Oc2c(C1c1ccc(cc1)OC)c1c(cc2)cccc1)N)C#N

ID: ST098141

Formula: C17H14N2O3

MW: 294.31

LogP: 2.59

LogS: -3.86

Acceptors: 3

Donors: 3

Oil: SOLID

IUPACNAME: 2-amino-7-hydroxy-4-(4-methoxyphenyl)-4H-chromene-3-carbonitrile

Rotation Bonds: 1

Lipinski: 4

N+O: 5

Chiral Centers: 1

Smiles: C1(=C(Oc2c(C1c1ccc(cc1)OC)ccc(O)c2)N)C#N

ID: ST098142

Formula: C17H14N2O3

MW: 294.31

LogP: 2.71

LogS: -3.89

Acceptors: 3

Donors: 3

Oil: SOLID

IUPACNAME: 2-amino-7-hydroxy-4-(2-methoxyphenyl)-4H-chromene-3-carbonitrile

Rotation Bonds: 3

Lipinski: 4

N+O: 5

Chiral Centers: 1

Smiles: C1(=C(Oc2c(C1c1c(OC)cccc1)ccc(O)c2)N)C#N

ID: ST098143

Formula: C13H14FN5O

MW: 275.29

LogP: 0.32

LogS: -3.08

Acceptors: 1

Donors: 2

Oil: SOLID

IUPACNAME: (2E)-3-[(2-fluorophenyl)amino]-2-(iminomorpholin-4-ylmethyl)-3-azaprop-2-eneni trile

Rotation Bonds: 1

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: C(/C(=N\Nc1c(F)cccc1)C#N)(N1CCOCC1)=N

ID: ST098144

Formula: C14H14F3N5O

MW: 325.29

LogP: 0.93

LogS: -3.36

Acceptors: 1

Donors: 2

Oil: SOLID

IUPACNAME: (2E)-2-(iminomorpholin-4-ylmethyl)-3-{[3-(trifluoromethyl)phenyl]amino}-3-azap rop-2-enenitrile

Rotation Bonds: 1

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: C(/C(=N\Nc1cc(C(F)(F)F)ccc1)C#N)(N1CCOCC1)=N

ID: ST098145

Formula: C14H14F3N5O

MW: 325.29

LogP: 0.91

LogS: -3.35

Acceptors: 1

Donors: 2

Oil: SOLID

IUPACNAME: (2E)-2-(iminomorpholin-4-ylmethyl)-3-{[2-(trifluoromethyl)phenyl]amino}-3-azap rop-2-enenitrile

Rotation Bonds: 1

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: C(/C(=N\Nc1c(C(F)(F)F)cccc1)C#N)(N1CCOCC1)=N

ID: ST098146

Formula: C15H19N5O

MW: 285.35

LogP: 1.96

LogS: -3.7

Acceptors: 1

Donors: 2

Oil: SOLID

IUPACNAME: (2E)-2-(iminopiperidylmethyl)-3-[(2-methoxyphenyl)amino]-3-azaprop-2-enenitril e

Rotation Bonds: 2

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: C(/C(=N\Nc1c(OC)cccc1)C#N)(N1CCCCC1)=N

ID: ST098147

Formula: C15H19N5O

MW: 285.35

LogP: 1.95

LogS: -3.71

Acceptors: 1

Donors: 2

Oil: SOLID

IUPACNAME: (2E)-2-(iminopiperidylmethyl)-3-[(4-methoxyphenyl)amino]-3-azaprop-2-enenitril e

Rotation Bonds: 1

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: C(/C(=N\Nc1ccc(cc1)OC)C#N)(N1CCCCC1)=N

ID: ST098148

Formula: C14H17N5O2

MW: 287.32

LogP: 0.25

LogS: -3.17

Acceptors: 2

Donors: 2

Oil: SOLID

IUPACNAME: (2E)-2-(iminomorpholin-4-ylmethyl)-3-[(2-methoxyphenyl)amino]-3-azaprop-2-enen itrile

Rotation Bonds: 2

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: C(/C(=N\Nc1c(OC)cccc1)C#N)(N1CCOCC1)=N

ID: ST098149

Formula: C24H20F3N3O7

MW: 519.43

LogP: 4.62

LogS: -5.33

Acceptors: 7

Donors: 1

Oil: SOLID

IUPACNAME: N-((1Z)-2-{2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl}-1-azavinyl)(3,4,5-tri methoxyphenyl)carboxamide

Rotation Bonds: 5

Lipinski: 3

N+O: 10

Chiral Centers: 0

Smiles: c1([N+]([O-])=O)c(Oc2c(/C=N/NC(c3cc(OC)c(c(c3)OC)OC)=O)cccc2)ccc(C(F)(F)F)c1

ID: ST098150

Formula: C16H14N4O2

MW: 294.31

LogP: 2.74

LogS: -3.91

Acceptors: 2

Donors: 3

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2-hydroxyphenyl)-1-azavinyl](2-methylbenzimidazol-6-yl)carboxamide

Rotation Bonds: 4

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: n1c([nH]c2c1ccc(C(N\N=C\c1c(O)cccc1)=O)c2)C

ID: ST098151

Formula: C13H14FN5O

MW: 275.29

LogP: 0.4

LogS: -3.12

Acceptors: 1

Donors: 2

Oil: SOLID

IUPACNAME: (2E)-3-[(4-fluorophenyl)amino]-2-(iminomorpholin-4-ylmethyl)-3-azaprop-2-eneni trile

Rotation Bonds: 1

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: C(/C(=N\Nc1ccc(cc1)F)C#N)(N1CCOCC1)=N

ID: ST098152

Formula: C14H16FN5

MW: 273.31

LogP: 2.09

LogS: -3.65

Acceptors: 0

Donors: 2

Oil: SOLID

IUPACNAME: (2E)-3-[(3-fluorophenyl)amino]-2-(iminopiperidylmethyl)-3-azaprop-2-enenitrile

Rotation Bonds: 1

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: C(/C(=N\Nc1cc(F)ccc1)C#N)(N1CCCCC1)=N

ID: ST098153

Formula: C14H16N6O2

MW: 300.32

LogP: 1.89

LogS: -3.67

Acceptors: 2

Donors: 2

Oil: SOLID

IUPACNAME: (2E)-2-(iminopiperidylmethyl)-3-[(2-nitrophenyl)amino]-3-azaprop-2-enenitrile

Rotation Bonds: 2

Lipinski: 4

N+O: 8

Chiral Centers: 0

Smiles: [N+](c1c(N\N=C(\C(N2CCCCC2)=N)C#N)cccc1)([O-])=O

ID: ST098154

Formula: C13H15N5O

MW: 257.3

LogP: 0.44

LogS: -3.11

Acceptors: 1

Donors: 2

Oil: SOLID

IUPACNAME: (2E)-2-(iminomorpholin-4-ylmethyl)-3-(phenylamino)-3-azaprop-2-enenitrile

Rotation Bonds: 1

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: C(/C(=N\Nc1ccccc1)C#N)(N1CCOCC1)=N

ID: ST098155

Formula: C15H20ClN5

MW: 305.81

LogP: 3.33

LogS: -4.21

Acceptors: 0

Donors: 2

Oil: SOLID

IUPACNAME: (2Z)-2-[(dipropylamino)iminomethyl]-3-[(4-chlorophenyl)amino]-3-azaprop-2-enen itrile

Rotation Bonds: 5

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: C(/C(=N)N(CCC)CCC)(=N/Nc1ccc(cc1)Cl)C#N

ID: ST098156

Formula: C15H18ClN5

MW: 303.79

LogP: 3.12

LogS: -4.11

Acceptors: 0

Donors: 2

Oil: SOLID

IUPACNAME: (2E)-2-(azaperhydroepinyliminomethyl)-3-[(4-chlorophenyl)amino]-3-azaprop-2-en enitrile

Rotation Bonds: 1

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: C(/C(=N\Nc1ccc(cc1)Cl)C#N)(N1CCCCCC1)=N

ID: ST098157

Formula: C14H19N5

MW: 257.34

LogP: 2.34

LogS: -3.75

Acceptors: 0

Donors: 2

Oil: SOLID

IUPACNAME: (2Z)-2-[(diethylamino)iminomethyl]-3-[(4-methylphenyl)amino]-3-azaprop-2-eneni trile

Rotation Bonds: 3

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: C(/C(=N)N(CC)CC)(=N/Nc1ccc(cc1)C)C#N

ID: ST098158

Formula: C14H16BrN5

MW: 334.22

LogP: 2.76

LogS: -3.95

Acceptors: 0

Donors: 2

Oil: SOLID

IUPACNAME: (2E)-3-[(4-bromophenyl)amino]-2-(iminopiperidylmethyl)-3-azaprop-2-enenitrile

Rotation Bonds: 1

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: C(/C(=N\Nc1ccc(cc1)Br)C#N)(N1CCCCC1)=N

ID: ST098159

Formula: C13H14BrN5O

MW: 336.19

LogP: 1.06

LogS: -3.41

Acceptors: 1

Donors: 2

Oil: SOLID

IUPACNAME: (2E)-3-[(4-bromophenyl)amino]-2-(iminomorpholin-4-ylmethyl)-3-azaprop-2-enenit rile

Rotation Bonds: 1

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: C(/C(=N\Nc1ccc(cc1)Br)C#N)(N1CCOCC1)=N

ID: ST098160

Formula: C17H11FN4S

MW: 322.37

LogP: 3.9

LogS: -4.48

Acceptors: 0

Donors: 1

Oil: SOLID

IUPACNAME: (2E)-3-[(2-fluorophenyl)amino]-2-(4-phenyl(1,3-thiazol-2-yl))-3-azaprop-2-enen itrile

Rotation Bonds: 1

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: n1c(/C(=N\Nc2c(F)cccc2)C#N)scc1c1ccccc1

ID: ST098161

Formula: C18H11F3N4S

MW: 372.37

LogP: 4.5

LogS: -4.75

Acceptors: 0

Donors: 1

Oil: SOLID

IUPACNAME: (2E)-2-(4-phenyl(1,3-thiazol-2-yl))-3-{[2-(trifluoromethyl)phenyl]amino}-3-aza prop-2-enenitrile

Rotation Bonds: 1

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: n1c(/C(=N\Nc2c(C(F)(F)F)cccc2)C#N)scc1c1ccccc1

ID: ST098162

Formula: C13H14FN5O

MW: 275.29

LogP: 0.38

LogS: -3.11

Acceptors: 1

Donors: 2

Oil: SOLID

IUPACNAME: (2E)-3-[(3-fluorophenyl)amino]-2-(iminomorpholin-4-ylmethyl)-3-azaprop-2-eneni trile

Rotation Bonds: 1

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: C(/C(=N\Nc1cc(F)ccc1)C#N)(N1CCOCC1)=N

ID: ST098163

Formula: C13H14N6O3

MW: 302.29

LogP: -0.06

LogS: -3.06

Acceptors: 3

Donors: 2

Oil: SOLID

IUPACNAME: (2E)-2-(iminomorpholin-4-ylmethyl)-3-[(4-nitrophenyl)amino]-3-azaprop-2-enenit rile

Rotation Bonds: 2

Lipinski: 4

N+O: 9

Chiral Centers: 0

Smiles: [N+](c1ccc(N\N=C(\C(N2CCOCC2)=N)C#N)cc1)([O-])=O

ID: ST098164

Formula: C15H18N6O2

MW: 314.35

LogP: 2.15

LogS: -3.83

Acceptors: 2

Donors: 2

Oil: SOLID

IUPACNAME: (2Z)-2-(azaperhydroepinyliminomethyl)-3-[(4-nitrophenyl)amino]-3-azaprop-2-ene nitrile

Rotation Bonds: 2

Lipinski: 4

N+O: 8

Chiral Centers: 0

Smiles: [N+](c1ccc(N\N=C(/C(N2CCCCCC2)=N)C#N)cc1)([O-])=O

ID: ST098165

Formula: C14H16N6O2

MW: 300.32

LogP: 1.65

LogS: -3.6

Acceptors: 2

Donors: 2

Oil: SOLID

IUPACNAME: (2Z)-2-(iminopiperidylmethyl)-3-[(4-nitrophenyl)amino]-3-azaprop-2-enenitrile

Rotation Bonds: 2

Lipinski: 4

N+O: 8

Chiral Centers: 0

Smiles: [N+](c1ccc(N\N=C(/C(N2CCCCC2)=N)C#N)cc1)([O-])=O

ID: ST098166

Formula: C14H16N6O2

MW: 300.32

LogP: 1.83

LogS: -3.65

Acceptors: 2

Donors: 2

Oil: SOLID

IUPACNAME: (2Z)-2-(iminopiperidylmethyl)-3-[(3-nitrophenyl)amino]-3-azaprop-2-enenitrile

Rotation Bonds: 2

Lipinski: 4

N+O: 8

Chiral Centers: 0

Smiles: [N+](c1cc(N\N=C(/C(N2CCCCC2)=N)C#N)ccc1)([O-])=O

ID: ST098167

Formula: C16H21N5O

MW: 299.38

LogP: 2.45

LogS: -3.94

Acceptors: 1

Donors: 2

Oil: SOLID

IUPACNAME: (2E)-2-(azaperhydroepinyliminomethyl)-3-[(4-methoxyphenyl)amino]-3-azaprop-2-e nenitrile

Rotation Bonds: 1

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: C(/C(=N\Nc1ccc(cc1)OC)C#N)(N1CCCCCC1)=N

ID: ST098168

Formula: C14H17N5O2

MW: 287.32

LogP: 0.25

LogS: -3.17

Acceptors: 2

Donors: 2

Oil: SOLID

IUPACNAME: (2E)-2-(iminomorpholin-4-ylmethyl)-3-[(4-methoxyphenyl)amino]-3-azaprop-2-enen itrile

Rotation Bonds: 1

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: C(/C(=N\Nc1ccc(cc1)OC)C#N)(N1CCOCC1)=N

ID: ST098169

Formula: C21H16N2O2

MW: 328.37

LogP: 4.63

LogS: -4.89

Acceptors: 2

Donors: 2

Oil: SOLID

IUPACNAME: 2-amino-4-(2-methoxyphenyl)-4H-benzo[g]chromene-3-carbonitrile

Rotation Bonds: 2

Lipinski: 4

N+O: 4

Chiral Centers: 1

Smiles: C=1(C(c2cc3ccccc3cc2OC1N)c1c(OC)cccc1)C#N

ID: ST098170

Formula: C20H13FN2O

MW: 316.33

LogP: 4.72

LogS: -4.81

Acceptors: 1

Donors: 2

Oil: SOLID

IUPACNAME: 3-amino-1-(2-fluorophenyl)-1H-benzo[f]chromene-2-carbonitrile

Rotation Bonds: 1

Lipinski: 4

N+O: 3

Chiral Centers: 1

Smiles: C=1(C(c2c3c(cccc3)ccc2OC1N)c1c(F)cccc1)C#N

ID: ST098171

Formula: C17H14N2O3

MW: 294.31

LogP: 2.59

LogS: -3.85

Acceptors: 3

Donors: 3

Oil: SOLID

IUPACNAME: 2-amino-7-hydroxy-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile

Rotation Bonds: 3

Lipinski: 4

N+O: 5

Chiral Centers: 1

Smiles: C1(=C(Oc2c(C1c1cc(OC)ccc1)ccc(O)c2)N)C#N

ID: ST098172

Formula: C21H16N2O2

MW: 328.37

LogP: 4.54

LogS: -4.86

Acceptors: 2

Donors: 2

Oil: SOLID

IUPACNAME: 3-amino-1-(3-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile

Rotation Bonds: 2

Lipinski: 4

N+O: 4

Chiral Centers: 1

Smiles: C=1(C(c2c3c(cccc3)ccc2OC1N)c1cc(OC)ccc1)C#N

ID: ST098173

Formula: C21H16N2O

MW: 312.37

LogP: 5.03

LogS: -4.97

Acceptors: 1

Donors: 2

Oil: SOLID

IUPACNAME: 3-amino-1-(4-methylphenyl)-1H-benzo[f]chromene-2-carbonitrile

Rotation Bonds: 0

Lipinski: 4

N+O: 3

Chiral Centers: 1

Smiles: C1(=C(Oc2c(C1c1ccc(cc1)C)c1c(cc2)cccc1)N)C#N

ID: ST098174

Formula: C18H13N5O2S

MW: 363.4

LogP: 3.93

LogS: -4.66

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: (2E)-2-[4-(4-methylphenyl)(1,3-thiazol-2-yl)]-3-[(4-nitrophenyl)amino]-3-azapr op-2-enenitrile

Rotation Bonds: 1

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: n1c(/C(=N\Nc2ccc([N+]([O-])=O)cc2)C#N)scc1c1ccc(cc1)C

ID: ST098175

Formula: C18H13ClN4S

MW: 352.85

LogP: 4.86

LogS: -4.93

Acceptors: 0

Donors: 1

Oil: SOLID

IUPACNAME: (2E)-2-[4-(4-chlorophenyl)(1,3-thiazol-2-yl)]-3-[(4-methylphenyl)amino]-3-azap rop-2-enenitrile

Rotation Bonds: 1

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: n1c(/C(=N\Nc2ccc(cc2)C)C#N)scc1c1ccc(cc1)Cl

ID: ST098176

Formula: C18H14N4S

MW: 318.4

LogP: 4.51

LogS: -4.74

Acceptors: 0

Donors: 1

Oil: SOLID

IUPACNAME: (2E)-3-[(4-methylphenyl)amino]-2-(4-phenyl(1,3-thiazol-2-yl))-3-azaprop-2-enen itrile

Rotation Bonds: 1

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: n1c(/C(=N\Nc2ccc(cc2)C)C#N)scc1c1ccccc1

ID: ST098177

Formula: C20H18N4S

MW: 346.46

LogP: 5.33

LogS: -5.15

Acceptors: 0

Donors: 1

Oil: SOLID

IUPACNAME: (2E)-2-[4-(2,4-dimethylphenyl)(1,3-thiazol-2-yl)]-3-[(4-methylphenyl)amino]-3- azaprop-2-enenitrile

Rotation Bonds: 2

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: n1c(/C(=N\Nc2ccc(cc2)C)C#N)scc1c1c(cc(cc1)C)C

ID: ST098178

Formula: C18H13FN4S

MW: 336.39

LogP: 4.34

LogS: -4.7

Acceptors: 0

Donors: 1

Oil: SOLID

IUPACNAME: (2E)-2-[4-(4-fluorophenyl)(1,3-thiazol-2-yl)]-3-[(4-methylphenyl)amino]-3-azap rop-2-enenitrile

Rotation Bonds: 1

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: n1c(/C(=N\Nc2ccc(cc2)C)C#N)scc1c1ccc(cc1)F

ID: ST098179

Formula: C18H16N2O4

MW: 324.34

LogP: 2.52

LogS: -3.95

Acceptors: 4

Donors: 3

Oil: SOLID

IUPACNAME: 2-amino-4-(2,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile

Rotation Bonds: 4

Lipinski: 4

N+O: 6

Chiral Centers: 1

Smiles: C=1(C(c2c(ccc(c2)OC)OC)c2ccc(cc2OC1N)O)C#N

ID: ST098180

Formula: C20H13BrN2O

MW: 377.24

LogP: 5.36

LogS: -5.1

Acceptors: 1

Donors: 2

Oil: SOLID

IUPACNAME: 3-amino-1-(4-bromophenyl)-1H-benzo[f]chromene-2-carbonitrile

Rotation Bonds: 0

Lipinski: 4

N+O: 3

Chiral Centers: 1

Smiles: C1(=C(Oc2c(C1c1ccc(cc1)Br)c1c(cc2)cccc1)N)C#N

ID: ST098181

Formula: C16H12FN3O

MW: 281.29

LogP: 2.56

LogS: -3.83

Acceptors: 1

Donors: 4

Oil: SOLID

IUPACNAME: 2,7-diamino-4-(4-fluorophenyl)-4H-chromene-3-carbonitrile

Rotation Bonds: 0

Lipinski: 4

N+O: 4

Chiral Centers: 1

Smiles: C1(=C(Oc2c(C1c1ccc(cc1)F)ccc(N)c2)N)C#N

ID: ST098182

Formula: C17H15N3O2

MW: 293.33

LogP: 2.44

LogS: -3.9

Acceptors: 2

Donors: 4

Oil: SOLID

IUPACNAME: 2,7-diamino-4-(4-methoxyphenyl)-4H-chromene-3-carbonitrile

Rotation Bonds: 0

Lipinski: 4

N+O: 5

Chiral Centers: 1

Smiles: C1(=C(Oc2c(C1c1ccc(cc1)OC)ccc(N)c2)N)C#N

ID: ST098183

Formula: C17H15N3O2

MW: 293.33

LogP: 2.44

LogS: -3.9

Acceptors: 2

Donors: 4

Oil: SOLID

IUPACNAME: 2,7-diamino-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile

Rotation Bonds: 2

Lipinski: 4

N+O: 5

Chiral Centers: 1

Smiles: C1(=C(Oc2c(C1c1cc(OC)ccc1)ccc(N)c2)N)C#N

ID: ST098184

Formula: C18H11F3N4S

MW: 372.37

LogP: 4.52

LogS: -4.76

Acceptors: 0

Donors: 1

Oil: SOLID

IUPACNAME: (2E)-2-(4-phenyl(1,3-thiazol-2-yl))-3-{[3-(trifluoromethyl)phenyl]amino}-3-aza prop-2-enenitrile

Rotation Bonds: 1

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: n1c(/C(=N\Nc2cc(C(F)(F)F)ccc2)C#N)scc1c1ccccc1

ID: ST098185

Formula: C19H16N4S

MW: 332.43

LogP: 4.85

LogS: -4.92

Acceptors: 0

Donors: 1

Oil: SOLID

IUPACNAME: (2E)-2-[4-(2,4-dimethylphenyl)(1,3-thiazol-2-yl)]-3-(phenylamino)-3-azaprop-2- enenitrile

Rotation Bonds: 2

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: n1c(/C(=N\Nc2ccccc2)C#N)scc1c1c(cc(cc1)C)C

ID: ST098186

Formula: C17H11FN4S

MW: 322.37

LogP: 3.86

LogS: -4.48

Acceptors: 0

Donors: 1

Oil: SOLID

IUPACNAME: (2E)-2-[4-(4-fluorophenyl)(1,3-thiazol-2-yl)]-3-(phenylamino)-3-azaprop-2-enen itrile

Rotation Bonds: 1

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: n1c(/C(=N\Nc2ccccc2)C#N)scc1c1ccc(cc1)F

ID: ST098187

Formula: C18H14N4S

MW: 318.4

LogP: 4.43

LogS: -4.72

Acceptors: 0

Donors: 1

Oil: SOLID

IUPACNAME: (2E)-2-[4-(4-methylphenyl)(1,3-thiazol-2-yl)]-3-(phenylamino)-3-azaprop-2-enen itrile

Rotation Bonds: 1

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: n1c(/C(=N\Nc2ccccc2)C#N)scc1c1ccc(cc1)C

ID: ST098188

Formula: C17H11ClN4S

MW: 338.82

LogP: 4.38

LogS: -4.7

Acceptors: 0

Donors: 1

Oil: SOLID

IUPACNAME: (2E)-2-[4-(4-chlorophenyl)(1,3-thiazol-2-yl)]-3-(phenylamino)-3-azaprop-2-enen itrile

Rotation Bonds: 1

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: n1c(/C(=N\Nc2ccccc2)C#N)scc1c1ccc(cc1)Cl

ID: ST098189

Formula: C18H13FN4OS

MW: 352.39

LogP: 3.66

LogS: -4.53

Acceptors: 1

Donors: 1

Oil: SOLID

IUPACNAME: (2E)-2-[4-(4-fluorophenyl)(1,3-thiazol-2-yl)]-3-[(4-methoxyphenyl)amino]-3-aza prop-2-enenitrile

Rotation Bonds: 1

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: n1c(/C(=N\Nc2ccc(cc2)OC)C#N)scc1c1ccc(cc1)F

ID: ST098190

Formula: C20H18N4OS

MW: 362.46

LogP: 4.65

LogS: -4.98

Acceptors: 1

Donors: 1

Oil: SOLID

IUPACNAME: (2E)-2-[4-(2,4-dimethylphenyl)(1,3-thiazol-2-yl)]-3-[(4-methoxyphenyl)amino]-3 -azaprop-2-enenitrile

Rotation Bonds: 2

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: n1c(/C(=N\Nc2ccc(cc2)OC)C#N)scc1c1c(cc(cc1)C)C

ID: ST098191

Formula: C19H16N4OS

MW: 348.43

LogP: 4.24

LogS: -4.78

Acceptors: 1

Donors: 1

Oil: SOLID

IUPACNAME: (2E)-3-[(4-methoxyphenyl)amino]-2-[4-(4-methylphenyl)(1,3-thiazol-2-yl)]-3-aza prop-2-enenitrile

Rotation Bonds: 1

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: n1c(/C(=N\Nc2ccc(cc2)OC)C#N)scc1c1ccc(cc1)C

ID: ST098192

Formula: C18H13ClN4OS

MW: 368.85

LogP: 4.18

LogS: -4.76

Acceptors: 1

Donors: 1

Oil: SOLID

IUPACNAME: (2E)-2-[4-(4-chlorophenyl)(1,3-thiazol-2-yl)]-3-[(4-methoxyphenyl)amino]-3-aza prop-2-enenitrile

Rotation Bonds: 1

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: n1c(/C(=N\Nc2ccc(cc2)OC)C#N)scc1c1ccc(cc1)Cl

ID: ST098193

Formula: C15H18FN5

MW: 287.34

LogP: 2.61

LogS: -3.89

Acceptors: 0

Donors: 2

Oil: SOLID

IUPACNAME: (2E)-2-(azaperhydroepinyliminomethyl)-3-[(4-fluorophenyl)amino]-3-azaprop-2-en enitrile

Rotation Bonds: 1

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: C(/C(=N\Nc1ccc(cc1)F)C#N)(N1CCCCCC1)=N

ID: ST098194

Formula: C16H18F3N5

MW: 337.35

LogP: 3.14

LogS: -4.13

Acceptors: 0

Donors: 2

Oil: SOLID

IUPACNAME: (2E)-2-(azaperhydroepinyliminomethyl)-3-{[3-(trifluoromethyl)phenyl]amino}-3-a zaprop-2-enenitrile

Rotation Bonds: 1

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: C(/C(=N\Nc1cc(C(F)(F)F)ccc1)C#N)(N1CCCCCC1)=N

ID: ST098195

Formula: C15H18FN5

MW: 287.34

LogP: 2.59

LogS: -3.88

Acceptors: 0

Donors: 2

Oil: SOLID

IUPACNAME: (2E)-2-(azaperhydroepinyliminomethyl)-3-[(3-fluorophenyl)amino]-3-azaprop-2-en enitrile

Rotation Bonds: 1

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: C(/C(=N\Nc1cc(F)ccc1)C#N)(N1CCCCCC1)=N

ID: ST098196

Formula: C21H19NOS

MW: 333.45

LogP: 6.2

LogS: -5.34

Acceptors: 1

Donors: 2

Oil: SOLID

IUPACNAME: 2-(triphenylmethylthio)acetamide

Rotation Bonds: 2

Lipinski: 3

N+O: 2

Chiral Centers: 0

Smiles: C(SCC(=O)N)(c1ccccc1)(c1ccccc1)c1ccccc1

ID: ST098197

Formula: C16H12N4O3

MW: 308.3

LogP: 2.28

LogS: -3.83

Acceptors: 3

Donors: 4

Oil: SOLID

IUPACNAME: 2,7-diamino-4-(4-nitrophenyl)-4H-chromene-3-carbonitrile

Rotation Bonds: 0

Lipinski: 4

N+O: 7

Chiral Centers: 1

Smiles: C1(=C(Oc2c(C1c1ccc([N+]([O-])=O)cc1)ccc(N)c2)N)C#N

ID: ST098198

Formula: C16H20N2O4S

MW: 336.41

LogP: 2.44

LogS: -4.19

Acceptors: 4

Donors: 1

Oil: SOLID

IUPACNAME: [(2,5-diethoxyphenyl)sulfonyl](3-pyridylmethyl)amine

Rotation Bonds: 7

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: S(c1cc(OCC)ccc1OCC)(NCc1cnccc1)(=O)=O

ID: ST098199

Formula: C26H18BrNS

MW: 456.41

LogP: 9.83

LogS: -6.97

Acceptors: 0

Donors: 0

Oil: SOLID

IUPACNAME: 10-{4-[(1E)-2-(4-bromophenyl)-1-azavinyl]phenyl}-10H-dibenzo[b,e]thiin

Rotation Bonds: 0

Lipinski: 3

N+O: 1

Chiral Centers: 0

Smiles: S1c2c(cccc2)C(c2c1cccc2)c1ccc(/N=C\c2ccc(cc2)Br)cc1

ID: ST098200

Formula: C23H20N4O7

MW: 464.43

LogP: 2.46

LogS: -4.38

Acceptors: 7

Donors: 3

Oil: SOLID

IUPACNAME: 3-[(1E)-2-(2-hydroxy-3-methoxyphenyl)-1-azavinyl]-2-(2-hydroxy-3-methoxyphenyl )-7-nitro-1,2,3-trihydroquinazolin-4-one

Rotation Bonds: 7

Lipinski: 4

N+O: 11

Chiral Centers: 1

Smiles: N1(C(Nc2c(C1=O)ccc([N+]([O-])=O)c2)c1c(c(OC)ccc1)O)\N=C\c1c(c(OC)ccc1)O

ID: ST098201

Formula: C13H12N4O2S2

MW: 320.4

LogP: 1.59

LogS: -3.86

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: [(5-methylbenzo[c]1,2,5-thiadiazol-4-yl)sulfonyl](4-pyridylmethyl)amine

Rotation Bonds: 2

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: c1(S(NCc2ccncc2)(=O)=O)c2c(nsn2)ccc1C

ID: ST098202

Formula: C24H20N6O3S

MW: 472.53

LogP: 3.98

LogS: -5.26

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: methyl 2-({(1E)-2-[4-(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))(1,3-thiaz ol-2-yl)]-2-cyano-1-azavinyl}amino)benzoate

Rotation Bonds: 4

Lipinski: 4

N+O: 9

Chiral Centers: 0

Smiles: c1(c(n(c2ccccc2)n(c1C)C)=O)c1nc(/C(=N\Nc2c(C(=O)OC)cccc2)C#N)sc1

ID: ST098203

Formula: C13H14N2O2S

MW: 262.33

LogP: 2.11

LogS: -3.78

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: [(4-methylphenyl)sulfonyl](4-pyridylmethyl)amine

Rotation Bonds: 1

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: S(NCc1ccncc1)(c1ccc(cc1)C)(=O)=O

ID: ST098204

Formula: C20H20FN3O

MW: 337.4

LogP: 4.62

LogS: -4.87

Acceptors: 1

Donors: 2

Oil: SOLID

IUPACNAME: 2-amino-7-(diethylamino)-4-(2-fluorophenyl)-4H-chromene-3-carbonitrile

Rotation Bonds: 3

Lipinski: 4

N+O: 4

Chiral Centers: 1

Smiles: C1(=C(Oc2c(C1c1c(F)cccc1)ccc(N(CC)CC)c2)N)C#N

ID: ST098205

Formula: C26H27NO4S

MW: 449.57

LogP: 6.98

LogS: -6.03

Acceptors: 4

Donors: 2

Oil: SOLID

IUPACNAME: 3-[4-(methylethoxy)phenyl]-3-(2-phenyl-2-phenylthioacetylamino)propanoic acid

Rotation Bonds: 7

Lipinski: 3

N+O: 5

Chiral Centers: 2

Smiles: C(NC(CC(=O)O)c1ccc(OC(C)C)cc1)(C(Sc1ccccc1)c1ccccc1)=O

ID: ST098206

Formula: C26H20N3O5P

MW: 485.44

LogP: 4.61

LogS: -5.48

Acceptors: 5

Donors: 1

Oil: SOLID

IUPACNAME: N-{(1E)-2-[2-(diphenylcarbonyloxy)phenyl]-1-azavinyl}(4-nitrophenyl)carboxamid e

Rotation Bonds: 3

Lipinski: 4

N+O: 8

Chiral Centers: 0

Smiles: P(Oc1c(/C=N\NC(c2ccc([N+]([O-])=O)cc2)=O)cccc1)(=O)(c1ccccc1)c1ccccc1

ID: ST098207

Formula: C25H25NO4S

MW: 435.54

LogP: 6.42

LogS: -5.78

Acceptors: 4

Donors: 2

Oil: SOLID

IUPACNAME: 3-(4-ethoxyphenyl)-3-(2-phenyl-2-phenylthioacetylamino)propanoic acid

Rotation Bonds: 7

Lipinski: 3

N+O: 5

Chiral Centers: 2

Smiles: C(NC(CC(=O)O)c1ccc(cc1)OCC)(C(Sc1ccccc1)c1ccccc1)=O

ID: ST098208

Formula: C14H16N2O3S

MW: 292.36

LogP: 2.13

LogS: -3.89

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: [(4-methoxyphenyl)sulfonyl](2-(4-pyridyl)ethyl)amine

Rotation Bonds: 2

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: S(c1ccc(cc1)OC)(=O)(=O)NCCc1ccncc1

ID: ST098209

Formula: C23H16BrClN2O3

MW: 483.75

LogP: 5.66

LogS: -5.39

Acceptors: 3

Donors: 3

Oil: SOLID

IUPACNAME: 2-amino-4-{5-bromo-2-[(4-chlorophenyl)methoxy]phenyl}-7-hydroxy-4H-chromene-3- carbonitrile

Rotation Bonds: 4

Lipinski: 4

N+O: 5

Chiral Centers: 1

Smiles: C=1(C(c2c(OCc3ccc(cc3)Cl)ccc(c2)Br)c2ccc(cc2OC1N)O)C#N

ID: ST098210

Formula: C24H21N3O4

MW: 415.45

LogP: 3.75

LogS: -4.8

Acceptors: 4

Donors: 3

Oil: SOLID

IUPACNAME:

Rotation Bonds: 2

Lipinski: 4

N+O: 7

Chiral Centers: 1

Smiles: N12C(C3(C(=C(N)Oc4c3ccc(O)c4)C#N)c3c2c(C(C)=CC1(C)C)cc(c3)OC)=O

ID: ST098211

Formula: C24H23N3O3

MW: 401.47

LogP: 4.53

LogS: -5.01

Acceptors: 3

Donors: 3

Oil: SOLID

IUPACNAME:

Rotation Bonds: 1

Lipinski: 4

N+O: 6

Chiral Centers: 2

Smiles: N12C(C3(C(=C(N)Oc4c3ccc(O)c4)C#N)c3c2c(C(C)CC1(C)C)ccc3C)=O

ID: ST098212

Formula: C25H25N3O3

MW: 415.49

LogP: 4.97

LogS: -5.23

Acceptors: 3

Donors: 3

Oil: SOLID

IUPACNAME:

Rotation Bonds: 1

Lipinski: 4

N+O: 6

Chiral Centers: 2

Smiles: N12C(C3(C(=C(N)Oc4c3ccc(O)c4)C#N)c3c2c(C(C)CC1(C)C)cc(c3C)C)=O

ID: ST098213

Formula: C20H14N4O4

MW: 374.36

LogP: 3.47

LogS: -4.59

Acceptors: 4

Donors: 2

Oil: SOLID

IUPACNAME: 2-amino-6-methyl-4-(3-nitrophenyl)-5-oxo-6-hydro-4H-pyrano[3,2-c]quinoline-3-c arbonitrile

Rotation Bonds: 1

Lipinski: 4

N+O: 8

Chiral Centers: 1

Smiles: c12c(OC(N)=C(C2c2cc([N+]([O-])=O)ccc2)C#N)c2ccccc2n(c1=O)C

ID: ST098214

Formula: C21H21NO

MW: 303.4

LogP: 6.11

LogS: -5.29

Acceptors: 1

Donors: 3

Oil: SOLID

IUPACNAME: (2-aminophenyl)bis(2-methylphenyl)methan-1-ol

Rotation Bonds: 4

Lipinski: 3

N+O: 2

Chiral Centers: 0

Smiles: C(c1c(N)cccc1)(c1c(C)cccc1)(c1c(C)cccc1)O

ID: ST098215

Formula: C20H11N3O5

MW: 373.32

LogP: 1.58

LogS: -3.96

Acceptors: 5

Donors: 2

Oil: SOLID

IUPACNAME: 2-amino-4-(4-nitrophenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile

Rotation Bonds: 0

Lipinski: 4

N+O: 8

Chiral Centers: 1

Smiles: C1(c2c(cccc2)C(C2=C1OC(=C(C2c1ccc(cc1)[N+]([O-])=O)C#N)N)=O)=O

ID: ST098216

Formula: C20H11N3O5

MW: 373.32

LogP: 1.56

LogS: -3.95

Acceptors: 5

Donors: 2

Oil: SOLID

IUPACNAME: 2-amino-4-(3-nitrophenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile

Rotation Bonds: 1

Lipinski: 4

N+O: 8

Chiral Centers: 1

Smiles: C1(c2c(cccc2)C(C2=C1OC(=C(C2c1cccc(c1)[N+]([O-])=O)C#N)N)=O)=O

ID: ST098217

Formula: C13H13FN2O2S

MW: 280.32

LogP: 2.05

LogS: -3.77

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: [(4-fluoro-3-methylphenyl)sulfonyl](4-pyridylmethyl)amine

Rotation Bonds: 2

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: N(Cc1ccncc1)S(c1cc(c(F)cc1)C)(=O)=O

ID: ST098218

Formula: C13H13FN2O3S

MW: 296.32

LogP: 1.38

LogS: -3.61

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: [(5-fluoro-2-methoxyphenyl)sulfonyl](4-pyridylmethyl)amine

Rotation Bonds: 3

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: N(Cc1ccncc1)S(c1cc(ccc1OC)F)(=O)=O

ID: ST098219

Formula: C8H7N3O2

MW: 177.16

LogP: 0.69

LogS: -2.84

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: N-benzo[2,3-c]1,2,5-oxadiazol-4-ylacetamide

Rotation Bonds: 0

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: c12cccc(c1non2)NC(C)=O

ID: ST098220

Formula: C22H18N2

MW: 310.4

LogP: 6.09

LogS: -5.45

Acceptors: 0

Donors: 0

Oil: SOLID

IUPACNAME: (triphenylmethyl)imidazole

Rotation Bonds: 0

Lipinski: 3

N+O: 2

Chiral Centers: 0

Smiles: c1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1

ID: ST098221

Formula: C22H28N2O3

MW: 368.48

LogP: 6.09

LogS: -5.34

Acceptors: 3

Donors: 3

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2-hydroxyphenyl)-1-azavinyl][3,5-bis(tert-butyl)-2-hydroxyphenyl]ca rboxamide

Rotation Bonds: 5

Lipinski: 3

N+O: 5

Chiral Centers: 0

Smiles: c1(c(c(cc(c1)C(C)(C)C)C(C)(C)C)O)C(N\N=C\c1c(O)cccc1)=O

ID: ST098222

Formula: C13H13BrN2O3S

MW: 357.23

LogP: 2.07

LogS: -3.91

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: [(4-bromo-3-methoxyphenyl)sulfonyl](4-pyridylmethyl)amine

Rotation Bonds: 3

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: S(c1cc(OC)c(cc1)Br)(NCc1ccncc1)(=O)=O

ID: ST098223

Formula: C14H15BrN2O3S

MW: 371.25

LogP: 2.6

LogS: -4.15

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: [(4-bromo-3-ethoxyphenyl)sulfonyl](4-pyridylmethyl)amine

Rotation Bonds: 4

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: S(c1cc(OCC)c(cc1)Br)(NCc1ccncc1)(=O)=O

ID: ST098224

Formula: C19H20N2O3S

MW: 356.45

LogP: 3.98

LogS: -4.85

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: [(4-propoxynaphthyl)sulfonyl](4-pyridylmethyl)amine

Rotation Bonds: 5

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: S(c1c2c(cccc2)c(cc1)OCCC)(NCc1ccncc1)(=O)=O

ID: ST098225

Formula: C15H18N2O3S

MW: 306.39

LogP: 2.55

LogS: -4.1

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: [(4-ethoxy-3-methylphenyl)sulfonyl](4-pyridylmethyl)amine

Rotation Bonds: 4

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: S(c1cc(C)c(cc1)OCC)(NCc1ccncc1)(=O)=O

ID: ST098226

Formula: C16H20N2O3S

MW: 320.41

LogP: 3.04

LogS: -4.34

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: [(5-ethoxy-2,4-dimethylphenyl)sulfonyl](4-pyridylmethyl)amine

Rotation Bonds: 4

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: S(c1cc(OCC)c(cc1C)C)(NCc1ccncc1)(=O)=O

ID: ST098227

Formula: C15H18N2O3S

MW: 306.39

LogP: 2.43

LogS: -4.07

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: [(4-methoxy-2,3-dimethylphenyl)sulfonyl](4-pyridylmethyl)amine

Rotation Bonds: 3

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: S(c1c(c(C)c(cc1)OC)C)(NCc1ccncc1)(=O)=O

ID: ST098228

Formula: C16H20N2O3S

MW: 320.41

LogP: 3.01

LogS: -4.32

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: [(4-ethoxy-2,3-dimethylphenyl)sulfonyl](4-pyridylmethyl)amine

Rotation Bonds: 4

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: S(c1c(c(C)c(cc1)OCC)C)(NCc1ccncc1)(=O)=O

ID: ST098229

Formula: C14H15ClN2O3S

MW: 326.8

LogP: 2.38

LogS: -4.06

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: [(5-chloro-2-methoxy-4-methylphenyl)sulfonyl](4-pyridylmethyl)amine

Rotation Bonds: 3

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: S(c1cc(Cl)c(cc1OC)C)(NCc1ccncc1)(=O)=O

ID: ST098230

Formula: C14H15BrN2O3S

MW: 371.25

LogP: 2.49

LogS: -4.12

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: [(5-bromo-2-methoxy-4-methylphenyl)sulfonyl](4-pyridylmethyl)amine

Rotation Bonds: 3

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: S(c1cc(Br)c(cc1OC)C)(NCc1ccncc1)(=O)=O

ID: ST098231

Formula: C16H20N2O3S

MW: 320.41

LogP: 3.04

LogS: -4.33

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: [(4-ethoxy-2,5-dimethylphenyl)sulfonyl](4-pyridylmethyl)amine

Rotation Bonds: 4

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: S(c1cc(C)c(cc1C)OCC)(NCc1ccncc1)(=O)=O

ID: ST098232

Formula: C14H15ClN2O2S

MW: 310.8

LogP: 3.04

LogS: -4.22

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: [(4-chloro-2,5-dimethylphenyl)sulfonyl](4-pyridylmethyl)amine

Rotation Bonds: 2

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: S(c1cc(C)c(cc1C)Cl)(NCc1ccncc1)(=O)=O

ID: ST098233

Formula: C14H15BrN2O2S

MW: 355.26

LogP: 3.21

LogS: -4.3

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: [(4-bromo-2,5-dimethylphenyl)sulfonyl](4-pyridylmethyl)amine

Rotation Bonds: 2

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: S(c1cc(C)c(cc1C)Br)(NCc1ccncc1)(=O)=O

ID: ST098234

Formula: C13H12Cl2N2O3S

MW: 347.22

LogP: 2.36

LogS: -4.04

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: [(2,5-dichloro-4-methoxyphenyl)sulfonyl](4-pyridylmethyl)amine

Rotation Bonds: 3

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: S(c1cc(Cl)c(cc1Cl)OC)(NCc1ccncc1)(=O)=O

ID: ST098235

Formula: C16H20N2O2S

MW: 304.41

LogP: 3.43

LogS: -4.42

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: (4-pyridylmethyl)[(2,3,4,5-tetramethylphenyl)sulfonyl]amine

Rotation Bonds: 2

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: S(c1c(c(C)c(c(c1)C)C)C)(NCc1ccncc1)(=O)=O

ID: ST098236

Formula: C18H15F2N3O

MW: 327.33

LogP: 3.64

LogS: -4.43

Acceptors: 1

Donors: 2

Oil: SOLID

IUPACNAME: 2-amino-4-(2,6-difluorophenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile

Rotation Bonds: 0

Lipinski: 4

N+O: 4

Chiral Centers: 1

Smiles: c12c(C(C(=C(O1)N)C#N)c1c(cccc1F)F)ccc(c2)N(C)C

ID: ST098237

Formula: C24H25N3O9

MW: 499.48

LogP: 2.75

LogS: -4.69

Acceptors: 9

Donors: 2

Oil: SOLID

IUPACNAME: ethyl 5-[(6-{(1Z)-2-[(2-hydroxyphenyl)carbonylamino]-2-azavinyl}-4,7-dimethoxy -2H-benzo[3,4-d]1,3-dioxolan-5-yl)methyl]-4,5-dihydroisoxazole-3-carboxylate

Rotation Bonds: 10

Lipinski: 4

N+O: 12

Chiral Centers: 1

Smiles: c1(c(c(c2c(c1OC)OCO2)OC)CC1ON=C(C1)C(=O)OCC)/C=N/NC(=O)c1c(cccc1)O

ID: ST098238

Formula: C20H22N2O5

MW: 370.41

LogP: 3.53

LogS: -4.58

Acceptors: 5

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1E)-2-(4,7-dimethoxy-6-propyl(2H-benzo[d]1,3-dioxolan-5-yl))-1-azavinyl]be nzamide

Rotation Bonds: 5

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: c1(c(c(c2c(c1OC)OCO2)OC)CCC)/C=N\NC(=O)c1ccccc1

ID: ST098239

Formula: C24H25N3O9

MW: 499.48

LogP: 2.8

LogS: -4.7

Acceptors: 9

Donors: 2

Oil: SOLID

IUPACNAME: ethyl 5-[(4-{(1Z)-2-[(2-hydroxyphenyl)carbonylamino]-2-azavinyl}-6,7-dimethoxy -2H-benzo[3,4-d]1,3-dioxolan-5-yl)methyl]-4,5-dihydroisoxazole-3-carboxylate

Rotation Bonds: 10

Lipinski: 4

N+O: 12

Chiral Centers: 1

Smiles: c1(c(c(c2c(c1OC)OCO2)/C=N/NC(=O)c1ccccc1O)CC1ON=C(C1)C(=O)OCC)OC

ID: ST098240

Formula: C27H24FN3O7

MW: 521.5

LogP: 4.52

LogS: -5.36

Acceptors: 7

Donors: 2

Oil: SOLID

IUPACNAME: N-[(1E)-2-(6-{[3-(4-fluorophenyl)(4,5-dihydroisoxazol-5-yl)]methyl}-4,7-dimeth oxy(2H-benzo[d]1,3-dioxolen-5-yl))-1-azavinyl](2-hydroxyphenyl)carboxamide

Rotation Bonds: 7

Lipinski: 3

N+O: 10

Chiral Centers: 1

Smiles: c12c(c(OC)c(c(c1OC)CC1ON=C(C1)c1ccc(cc1)F)/C=N\NC(c1c(O)cccc1)=O)OCO2

ID: ST098241

Formula: C20H22N2O6

MW: 386.4

LogP: 3.18

LogS: -4.41

Acceptors: 6

Donors: 2

Oil: SOLID

IUPACNAME: N-[(1E)-2-(4,7-dimethoxy-6-propyl(2H-benzo[3,4-d]1,3-dioxolen-5-yl))-1-azaviny l](2-hydroxyphenyl)carboxamide

Rotation Bonds: 7

Lipinski: 4

N+O: 8

Chiral Centers: 0

Smiles: c12c(c(c(CCC)c(c1OC)/C=N\NC(c1c(O)cccc1)=O)OC)OCO2

ID: ST098242

Formula: C18H15Cl2N3O

MW: 360.24

LogP: 4.67

LogS: -4.88

Acceptors: 1

Donors: 2

Oil: SOLID

IUPACNAME: 2-amino-4-(2,6-dichlorophenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile

Rotation Bonds: 0

Lipinski: 4

N+O: 4

Chiral Centers: 1

Smiles: c12c(C(C(=C(O1)N)C#N)c1c(cccc1Cl)Cl)ccc(c2)N(C)C

ID: ST098243

Formula: C19H13N3O

MW: 299.33

LogP: 2.9

LogS: -4.24

Acceptors: 1

Donors: 2

Oil: SOLID

IUPACNAME: 2-amino-4-(4-pyridyl)-4H-benzo[h]chromene-3-carbonitrile

Rotation Bonds: 0

Lipinski: 4

N+O: 4

Chiral Centers: 1

Smiles: c12c(ccc3c2cccc3)C(C(=C(O1)N)C#N)c1ccncc1

ID: ST098244

Formula: C18H16BrN3O3

MW: 402.25

LogP: 2.94

LogS: -4.26

Acceptors: 3

Donors: 4

Oil: SOLID

IUPACNAME: 2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile

Rotation Bonds: 3

Lipinski: 4

N+O: 6

Chiral Centers: 1

Smiles: COc1c(c(cc(c1)C1c2c(OC(=C1C#N)N)cc(cc2)N)Br)OC

ID: ST098245

Formula: C22H17BrN2O3

MW: 437.29

LogP: 5.1

LogS: -5.24

Acceptors: 3

Donors: 2

Oil: SOLID

IUPACNAME: 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile

Rotation Bonds: 3

Lipinski: 4

N+O: 5

Chiral Centers: 1

Smiles: c12c(ccc3c2cccc3)C(C(=C(O1)N)C#N)c1cc(c(c(c1)Br)OC)OC

ID: ST098246

Formula: C20H20ClN3O

MW: 353.85

LogP: 5.08

LogS: -5.08

Acceptors: 1

Donors: 2

Oil: SOLID

IUPACNAME: 2-amino-7-(diethylamino)-4-(4-chlorophenyl)-4H-chromene-3-carbonitrile

Rotation Bonds: 2

Lipinski: 4

N+O: 4

Chiral Centers: 1

Smiles: c1(ccc(cc1)C1c2c(OC(=C1C#N)N)cc(cc2)N(CC)CC)Cl

ID: ST098247

Formula: C18H16ClN3O

MW: 325.8

LogP: 4.17

LogS: -4.65

Acceptors: 1

Donors: 2

Oil: SOLID

IUPACNAME: 2-amino-7-(dimethylamino)-4-(4-chlorophenyl)-4H-chromene-3-carbonitrile

Rotation Bonds: 0

Lipinski: 4

N+O: 4

Chiral Centers: 1

Smiles: c12c(ccc(c2)N(C)C)C(C(=C(O1)N)C#N)c1ccc(cc1)Cl

ID: ST098248

Formula: C18H16BrN3O

MW: 370.25

LogP: 4.35

LogS: -4.73

Acceptors: 1

Donors: 2

Oil: SOLID

IUPACNAME: 2-amino-7-(dimethylamino)-4-(4-bromophenyl)-4H-chromene-3-carbonitrile

Rotation Bonds: 0

Lipinski: 4

N+O: 4

Chiral Centers: 1

Smiles: c12c(ccc(c2)N(C)C)C(C(=C(O1)N)C#N)c1ccc(cc1)Br

ID: ST098249

Formula: C22H16N2O3

MW: 356.38

LogP: 4.72

LogS: -5.01

Acceptors: 3

Donors: 2

Oil: SOLID

IUPACNAME: methyl 4-(2-amino-3-cyano-4H-benzo[h]chromen-4-yl)benzoate

Rotation Bonds: 1

Lipinski: 4

N+O: 5

Chiral Centers: 1

Smiles: c12c(ccc3c2cccc3)C(C(=C(O1)N)C#N)c1ccc(cc1)C(OC)=O

ID: ST098250

Formula: C21H21N3O5

MW: 395.41

LogP: 2.52

LogS: -4.39

Acceptors: 5

Donors: 2

Oil: SOLID

IUPACNAME: 2-amino-4-(6,7-dimethoxy(2H-benzo[d]1,3-dioxolan-5-yl))-7-(dimethylamino)-4H-c hromene-3-carbonitrile

Rotation Bonds: 3

Lipinski: 4

N+O: 8

Chiral Centers: 1

Smiles: c12c(ccc(c2)N(C)C)C(C(=C(O1)N)C#N)c1cc2c(c(c1OC)OC)OCO2

ID: ST098251

Formula: C20H20BrN3O3

MW: 430.3

LogP: 4.03

LogS: -4.85

Acceptors: 3

Donors: 2

Oil: SOLID

IUPACNAME: 2-amino-7-(dimethylamino)-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbon itrile

Rotation Bonds: 3

Lipinski: 4

N+O: 6

Chiral Centers: 1

Smiles: COc1c(c(cc(c1)C1c2c(OC(=C1C#N)N)cc(cc2)N(C)C)Br)OC

ID: ST098252

Formula: C20H20BrN3O

MW: 398.3

LogP: 5.26

LogS: -5.16

Acceptors: 1

Donors: 2

Oil: SOLID

IUPACNAME: 2-amino-7-(diethylamino)-4-(4-bromophenyl)-4H-chromene-3-carbonitrile

Rotation Bonds: 2

Lipinski: 4

N+O: 4

Chiral Centers: 1

Smiles: c1(ccc(cc1)C1c2c(OC(=C1C#N)N)cc(cc2)N(CC)CC)Br

ID: ST098253

Formula: C20H19Cl2N3O

MW: 388.3

LogP: 5.64

LogS: -5.33

Acceptors: 1

Donors: 2

Oil: SOLID

IUPACNAME: 2-amino-4-(2,3-dichlorophenyl)-7-(diethylamino)-4H-chromene-3-carbonitrile

Rotation Bonds: 3

Lipinski: 4

N+O: 4

Chiral Centers: 1

Smiles: c1ccc(c(c1Cl)Cl)C1c2c(OC(=C1C#N)N)cc(cc2)N(CC)CC

ID: ST098254

Formula: C20H19Cl2N3O

MW: 388.3

LogP: 5.57

LogS: -5.31

Acceptors: 1

Donors: 2

Oil: SOLID

IUPACNAME: 2-amino-4-(2,4-dichlorophenyl)-7-(diethylamino)-4H-chromene-3-carbonitrile

Rotation Bonds: 3

Lipinski: 4

N+O: 4

Chiral Centers: 1

Smiles: c1(ccc(c(c1)Cl)C1c2c(OC(=C1C#N)N)cc(cc2)N(CC)CC)Cl

ID: ST098255

Formula: C18H16FN3O

MW: 309.34

LogP: 3.63

LogS: -4.41

Acceptors: 1

Donors: 2

Oil: SOLID

IUPACNAME: 2-amino-7-(dimethylamino)-4-(3-fluorophenyl)-4H-chromene-3-carbonitrile

Rotation Bonds: 1

Lipinski: 4

N+O: 4

Chiral Centers: 1

Smiles: c12c(ccc(c2)N(C)C)C(C(=C(O1)N)C#N)c1cc(ccc1)F

ID: ST098256

Formula: C21H21N3O5

MW: 395.41

LogP: 2.44

LogS: -4.36

Acceptors: 5

Donors: 2

Oil: SOLID

IUPACNAME: 2-amino-4-(4,7-dimethoxy(2H-benzo[d]1,3-dioxolan-5-yl))-7-(dimethylamino)-4H-c hromene-3-carbonitrile

Rotation Bonds: 3

Lipinski: 4

N+O: 8

Chiral Centers: 1

Smiles: c12c(ccc(c2)N(C)C)C(C(=C(O1)N)C#N)c1c(c2c(c(c1)OC)OCO2)OC

ID: ST098257

Formula: C22H23N3O4

MW: 393.44

LogP: 3.48

LogS: -4.73

Acceptors: 4

Donors: 2

Oil: SOLID

IUPACNAME: 2-amino-7-(diethylamino)-4-(7-methoxy(2H-benzo[d]1,3-dioxolan-5-yl))-4H-chrome ne-3-carbonitrile

Rotation Bonds: 4

Lipinski: 4

N+O: 7

Chiral Centers: 1

Smiles: c12c(ccc(c2)N(CC)CC)C(C(=C(O1)N)C#N)c1cc2c(c(c1)OC)OCO2

ID: ST098258

Formula: C15H11Cl2FN4S

MW: 369.25

LogP: 5.65

LogS: -5.07

Acceptors: 0

Donors: 2

Oil: SOLID

IUPACNAME: 3-[(6-chloro-2-fluorophenyl)methylthio]-5-(4-chlorophenyl)-1,2,4-triazole-4-yl amine

Rotation Bonds: 3

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: n1(c(nnc1SCc1c(F)cccc1Cl)c1ccc(cc1)Cl)N

ID: ST098259

Formula: C15H12Cl2N4S

MW: 351.26

LogP: 5.73

LogS: -5.08

Acceptors: 0

Donors: 2

Oil: SOLID

IUPACNAME: 5-(4-chlorophenyl)-3-[(2-chlorophenyl)methylthio]-1,2,4-triazole-4-ylamine

Rotation Bonds: 3

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: n1(c(nnc1SCc1c(Cl)cccc1)c1ccc(cc1)Cl)N

ID: ST098260

Formula: C15H10Cl3FN4S

MW: 403.69

LogP: 6.12

LogS: -5.29

Acceptors: 0

Donors: 2

Oil: SOLID

IUPACNAME: 3-(2,4-dichlorophenyl)-5-[(6-chloro-2-fluorophenyl)methylthio]-1,2,4-triazole- 4-ylamine

Rotation Bonds: 4

Lipinski: 3

N+O: 4

Chiral Centers: 0

Smiles: c1(n(c(SCc2c(F)cccc2Cl)nn1)N)c1c(cc(cc1)Cl)Cl

ID: ST098261

Formula: C14H9Cl4NO2

MW: 365.04

LogP: 4.79

LogS: -4.72

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: N-(2,4-dichlorophenyl)-2-(2,5-dichlorophenoxy)acetamide

Rotation Bonds: 3

Lipinski: 4

N+O: 3

Chiral Centers: 0

Smiles: N(c1c(cc(cc1)Cl)Cl)C(=O)COc1cc(Cl)ccc1Cl

ID: ST098262

Formula: C19H17Cl2NO4

MW: 394.25

LogP: 3.23

LogS: -4.58

Acceptors: 4

Donors: 1

Oil: SOLID

IUPACNAME: 5-chloro-1-[2-(2-chlorophenoxy)ethyl]-3-hydroxy-3-(2-oxopropyl)indolin-2-one

Rotation Bonds: 7

Lipinski: 4

N+O: 5

Chiral Centers: 1

Smiles: C1(C(c2c(ccc(c2)Cl)N1CCOc1c(Cl)cccc1)(CC(=O)C)O)=O

ID: ST098263

Formula: C11H9ClN2O2S

MW: 268.72

LogP: 4.24

LogS: -4.34

Acceptors: 2

Donors: 0

Oil: SOLID

IUPACNAME: 4-chloro-3-methylphenyl 4-methyl-1,2,3-thiadiazole-5-carboxylate

Rotation Bonds: 3

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: c1(C(Oc2cc(C)c(cc2)Cl)=O)c(nns1)C

ID: ST098264

Formula: C10H7BrN2O2S

MW: 299.15

LogP: 3.75

LogS: -4.14

Acceptors: 2

Donors: 0

Oil: SOLID

IUPACNAME: 4-bromophenyl 4-methyl-1,2,3-thiadiazole-5-carboxylate

Rotation Bonds: 2

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: c1(C(Oc2ccc(cc2)Br)=O)c(nns1)C

ID: ST098265

Formula: C11H7N3O2S

MW: 245.26

LogP: 2.51

LogS: -3.75

Acceptors: 2

Donors: 0

Oil: SOLID

IUPACNAME: 4-cyanophenyl 4-methyl-1,2,3-thiadiazole-5-carboxylate

Rotation Bonds: 2

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: c1(C(Oc2ccc(C#N)cc2)=O)c(nns1)C

ID: ST098266

Formula: C12H12N2O2S

MW: 248.31

LogP: 4.25

LogS: -4.35

Acceptors: 2

Donors: 0

Oil: SOLID

IUPACNAME: 2,3-dimethylphenyl 4-methyl-1,2,3-thiadiazole-5-carboxylate

Rotation Bonds: 3

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: c1(C(Oc2c(c(C)ccc2)C)=O)c(nns1)C

ID: ST098267

Formula: C10H7BrN2O2S

MW: 299.15

LogP: 3.73

LogS: -4.14

Acceptors: 2

Donors: 0

Oil: SOLID

IUPACNAME: 2-bromophenyl 4-methyl-1,2,3-thiadiazole-5-carboxylate

Rotation Bonds: 3

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: c1(C(Oc2c(Br)cccc2)=O)c(nns1)C

ID: ST098268

Formula: C13H10F3N3O3S

MW: 345.3

LogP: 2.65

LogS: -3.95

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: {N-[2-(trifluoromethyl)phenyl]carbamoyl}methyl 4-methyl-1,2,3-thiadiazole-5-ca rboxylate

Rotation Bonds: 4

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: c1(c(nns1)C)C(OCC(Nc1c(C(F)(F)F)cccc1)=O)=O

ID: ST098269

Formula: C13H8ClN3O2

MW: 273.68

LogP: 2.72

LogS: -3.95

Acceptors: 2

Donors: 0

Oil: SOLID

IUPACNAME: 5-(5-chloro-4-hydro-1,2,4-triazolo[4,5-a]pyridin-3-yl)-2H-benzo[d]1,3-dioxolan e

Rotation Bonds: 1

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: n12c(nnc1cccc2Cl)c1cc2OCOc2cc1

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Chem-TCM is the digital database of molecules from plants used in the traditional Chinese medicine
MyriaScreen II – diversity screening library from Sigma-Aldrich and TimTec