Blog

ID: ST097865

Formula: C10H6O3

MW: 174.16

LogP: 0.11

LogS: -2.7

Acceptors: 3

Donors: 1

Name: 2-Hydroxy-1,4-naphthoquinone, 98+%

CAS: 83-72-7

Oil: SOLID

MDL: MFCD00001678

IUPACNAME: 2-hydroxynaphthalene-1,4-dione

Rotation Bonds: 1

Lipinski: 4

N+O: 3

Chiral Centers: 0

Smiles: C1=C(C(c2ccccc2C1=O)=O)O

ID: ST097866

Formula: C15H22O

MW: 218.34

LogP: 4.84

LogS: -4.55

Acceptors: 1

Donors: 0

Name: (+)-Nootkatone, crystalline, 98+% Crystallizing oil

CAS: 4674-50-4

Oil: OIL

MDL: MFCD00036591

IUPACNAME: (4S,6S,4aR)-4,4a-dimethyl-6-(1-methylvinyl)-3,4,5,6,7,8,4a-heptahydronaphthale n-2-one

Rotation Bonds: 0

Lipinski: 4

N+O: 1

Chiral Centers: 3

Smiles: C=12[C](C[C@@H](C(=C)C)CC2)([C@H](CC(=O)C1)C)C

ID: ST098271

Formula: C12H17NO

MW: 191.27

LogP: 2.19

LogS: -3.48

Acceptors: 1

Donors: 2

Name: (1R,2R)-(-)-2-Benzyloxycyclopentylamine, ChiPros® 99+%, ee 98%

CAS: 181657-56-7

Oil: LIQUID

MDL: MFCD01075750

IUPACNAME: (1R,2R)-2-(phenylmethoxy)cyclopentylamine

Rotation Bonds: 1

Lipinski: 4

N+O: 2

Chiral Centers: 2

Smiles: c1(ccccc1)CO[C@H]1[C@@H](CCC1)N

ID: ST098272

Formula: C11H6ClNO2

MW: 219.63

LogP: 0.33

LogS: -3.01

Acceptors: 2

Donors: 0

Name: N-(4-Chloro-2-butynyl)phthalimide, 97%

CAS: 4819-69-6

Oil: SOLID

MDL: MFCD01318120

IUPACNAME: 2-(3-chloroprop-2-ynyl)benzo[c]azolidine-1,3-dione

Rotation Bonds: 0

Lipinski: 4

N+O: 3

Chiral Centers: 0

Smiles: c1cc2C(N(C(c2cc1)=O)CC#CCl)=O

ID: ST097861

Formula: C6H15ClN2O3

MW: 198.65

LogP: -1.98

LogS: -1.74

Acceptors: 3

Donors: 6

Name: 5-Hydroxy-DL-lysine hydrochloride NP-Derivative 98%

CAS: 13204-98-3

Oil: SOLID

IUPACNAME: 2,6-diamino-5-hydroxyhexanoic acid, chloride

Rotation Bonds: 7

Lipinski: 3

N+O: 5

Chiral Centers: 2

Smiles: C(N)C(CCC(C(O)=O)N)O.Cl

ID: ST097863

Formula: C21H20O12

MW: 464.38

LogP: -3.39

LogS: -2.29

Acceptors: 12

Donors: 8

Name: Spiraeoside [20229-56-5] NP Can be isolated from flowers of Filipendula ulmaria (L.) (aka Spiraea ulmaria or meadowsweet) or from the garden onion (Allium cepa)[1].

CAS: 20229-56-5

Oil: SOLID

IUPACNAME: 2-{4-[(2S,5S,3R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydropy ran-2-yloxy)]-3-hydroxyphenyl}-3,5,7-trihydroxychromen-4-one

Rotation Bonds: 8

Lipinski: 2

N+O: 12

Chiral Centers: 5

Smiles: c1(c(oc2cc(O)cc(c2c1=O)O)c1cc(c(OC2O[C@@H]([C@H](C([C@H]2O)O)O)CO)cc1)O)O

ID: ST098270

Formula: C17H22N4O

MW: 298.39

Salt: 2HCl

LogP: 2.36

LogS: -4.1

Acceptors: 1

Donors: 1

Name: Minaprine Dihydrochloride Antidepressant

CAS: 25905-77-5

Oil: SOLID

IUPACNAME: (4-methyl-6-phenylpyridazin-3-yl)(2-morpholin-4-ylethyl)amine

Rotation Bonds: 2

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: Cc1cc(nnc1NCCN1CCOCC1)c1ccccc1

ID: ST097862

Formula: C13H10N2

MW: 194.24

LogP: 4.07

LogS: -4.12

Acceptors: 0

Donors: 1

Name: 2-Phenylbenzimidazole 99%

CAS: 716-79-0

Oil: SOLID

IUPACNAME: 2-phenylbenzimidazole

Rotation Bonds: 0

Lipinski: 4

N+O: 2

Chiral Centers: 0

Smiles: c1ccc2[nH]c(nc2c1)c1ccccc1

ID: ST097860

Formula: C10H17N

MW: 151.25

LogP: 2.83

LogS: -3.49

Acceptors: 0

Donors: 2

Name: 1Adamantylamine 97%

CAS: 768-94-5

Oil: SOLID

IUPACNAME: adamantanylamine

Rotation Bonds: 0

Lipinski: 4

N+O: 1

Chiral Centers: 0

Smiles: C12(CC3CC(C2)CC(C1)C3)N

ID: ST097867

Formula: C6H8Cl2N2O2

MW: 211.05

LogP: -0.06

LogS: -2.76

Acceptors: 2

Donors: 0

Name: 1,3-Dichloro-5-ethyl-5-methylimidazolidine-2,4-dione 97%

CAS: 89415-87-2

Oil: SOLID

IUPACNAME: 1,3-dichloro-5-ethyl-5-methyl-1,3-diazolidine-2,4-dione

Rotation Bonds: 1

Lipinski: 4

N+O: 4

Chiral Centers: 1

Smiles: N1(Cl)C(=O)N(Cl)C(C1=O)(CC)C

ID: ST097864

Formula: C20H14O3

MW: 302.33

LogP: 4.4

LogS: -4.8

Acceptors: 3

Donors: 0

Name: 2'-Methoxy-a-naphthoflavone NP-Derivative

Oil: SOLID

IUPACNAME: 2-(2-methoxyphenyl)benzo[h]chromen-4-one

Rotation Bonds: 2

Lipinski: 4

N+O: 3

Chiral Centers: 0

Smiles: c1(oc2c3c(cccc3)ccc2c(c1)=O)c1c(OC)cccc1

ID: ST097779

Formula: C6H4N8O2

MW: 220.15

Salt: 2H2O

LogP: -2.15

LogS: -1.67

Acceptors: 2

Donors: 4

Oil: SOLID

IUPACNAME: 4,8-di(hydroxyimino)hydro-5H-1,2,3-triazolo[4,5-f]benzotriazole

Rotation Bonds: 2

Lipinski: 4

N+O: 10

Chiral Centers: 0

Smiles: c12c(/c(=N/O)c3c(/c1=N\O)[nH]nn3)[nH]nn2

ID: ST097783

Formula: C6H6N6O6

MW: 258.15

Salt: C2H5OC(O)CH3

LogP: -3.53

LogS: -1.23

Acceptors: 6

Donors: 6

Oil: SOLID

IUPACNAME: 1,2,3,4,5,6-hexa(hydroxyimino)cyclohexane

Rotation Bonds: 6

Lipinski: 3

N+O: 12

Chiral Centers: 0

Smiles: C/1(C(/C(=N/O)C(/C(/C1=N\O)=N/O)=N\O)=N/O)=N/O

ID: ST097927

Formula: C16H24BrNO

MW: 326.28

Salt: HCI

LogP: 5.64

LogS: -4.96

Acceptors: 1

Donors: 1

Oil: SOLID

IUPACNAME: [(5-bromo-2-propoxyphenyl)methyl]cyclohexylamine

Rotation Bonds: 6

Lipinski: 4

N+O: 2

Chiral Centers: 0

Smiles: c1(c(ccc(c1)Br)OCCC)CNC1CCCCC1

ID: ST097928

Formula: C16H22ClNO2

MW: 295.81

Salt: HCI

LogP: 4.58

LogS: -4.62

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: [(5-chloro-3-methoxy-2-prop-2-enyloxyphenyl)methyl]cyclopentylamine

Rotation Bonds: 7

Lipinski: 4

N+O: 3

Chiral Centers: 0

Smiles: c1(c(c(OC)cc(c1)Cl)OCC=C)CNC1CCCC1

ID: ST097948

Formula: C8H15NO

MW: 141.21

Salt: HCl

LogP: 0.78

LogS: -2.82

Acceptors: 1

Donors: 1

Oil: SOLID

IUPACNAME: quinuclidin-3-ylmethan-1-ol

Rotation Bonds: 2

Lipinski: 4

N+O: 2

Chiral Centers: 1

Smiles: C1CN2CCC1C(C2)CO

ID: ST097805

Formula: C9H7NO2PS

MW: 224.2

Salt: K+

LogP: 0.53

LogS: -3.11

Acceptors: 2

Donors: 0

Oil: SOLID

IUPACNAME: phenyl-1,3-thiazol-2-ylphosphinic acid

Rotation Bonds: 0

Lipinski: 4

N+O: 3

Chiral Centers: 0

Smiles: P(c1nccs1)([O-])(=O)c1ccccc1

ID: ST097893

Formula: C9H4N4

MW: 168.16

Salt: Me2NH

LogP: -1.54

LogS: -2.24

Acceptors: 0

Donors: 0

Oil: SOLID

IUPACNAME: (3E)penta-1,3-diene-1,1,5,5-tetracarbonitrile

Rotation Bonds: 2

Lipinski: 4

N+O: 4

Chiral Centers: 0

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

ID: ST097891

Formula: C11H13N3O2S

MW: 251.31

LogP: 3.06

LogS: -3.71

Acceptors: 2

Donors: 3

Oil: SOLID

IUPACNAME: 5-[(4-amino-3,5-dimethylpyrazolyl)methyl]thiophene-2-carboxylic acid

Rotation Bonds: 4

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: c1(n(nc(c1N)C)Cc1sc(cc1)C(O)=O)C

ID: ST097892

Formula: C14H7F4N3O2

MW: 325.22

LogP: 3.09

LogS: -3.95

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: 7-(4-fluorophenyl)-5-(trifluoromethyl)-8-hydropyrazolo[1,5-a]pyrimidine-2-carb oxylic acid

Rotation Bonds: 2

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: c12nc(cc(n1nc(c2)C(O)=O)c1ccc(cc1)F)C(F)(F)F

ID: ST097894

Formula: C15H14ClN3O4S

MW: 367.81

LogP: 1.72

LogS: -3.79

Acceptors: 4

Donors: 3

Oil: SOLID

IUPACNAME: ethyl 4-carbamoyl-5-[(2-chloro(3-pyridyl))carbonylamino]-3-methylthiophene-2-c arboxylate

Rotation Bonds: 5

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: c1(c(c(C)c(s1)C(=O)OCC)C(=O)N)NC(c1c(nccc1)Cl)=O

ID: ST097895

Formula: C14H14N6O

MW: 282.3

LogP: 0.15

LogS: -3.3

Acceptors: 1

Donors: 1

Oil: SOLID

IUPACNAME: (7-methyl(4-hydro-1,2,4-triazolo[1,5-a]pyrimidin-5-yl))-N-(4-pyridylethyl)carb oxamide

Rotation Bonds: 2

Lipinski: 4

N+O: 7

Chiral Centers: 1

Smiles: c1(n2ncnc2nc(c1)C)C(=O)NC(c1ccncc1)C

ID: ST097896

Formula: C15H6BrN3O2

MW: 340.14

LogP: 1.93

LogS: -3.72

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: 2-bromo-11-oxo-10H-dibenzo[b,f]1,4-oxazepine-7,8-dicarbonitrile

Rotation Bonds: 0

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: C1(c2c(Oc3c(N1)cc(C#N)c(c3)C#N)ccc(c2)Br)=O

ID: ST097897

Formula: C24H24N2O4S

MW: 436.53

LogP: 5.16

LogS: -5.31

Acceptors: 4

Donors: 3

Oil: SOLID

IUPACNAME: 2-(2H-benzo[3,4-d]1,3-dioxolan-5-ylcarbonylamino)-4-[4-(tert-butyl)phenyl]-5-m ethylthiophene-3-carboxamide

Rotation Bonds: 2

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: c1(c(sc(c1c1ccc(C(C)(C)C)cc1)C)NC(c1cc2c(OCO2)cc1)=O)C(=O)N

ID: ST097898

Formula: C19H17N7O3

MW: 391.39

LogP: 4.23

LogS: -4.99

Acceptors: 3

Donors: 0

Oil: SOLID

IUPACNAME: 2-[(1Z)-2-(1,3-dimethylpyrazol-4-yl)-1-(3-methyl-4-nitropyrazolyl)vinyl]-5-phe nyl-1,3,4-oxadiazole

Rotation Bonds: 2

Lipinski: 4

N+O: 10

Chiral Centers: 0

Smiles: n1(\C(c2oc(c3ccccc3)nn2)=C/c2c(nn(c2)C)C)cc([N+]([O-])=O)c(n1)C

ID: ST097899

Formula: C17H14N2

MW: 246.31

LogP: 5.2

LogS: -4.63

Acceptors: 0

Donors: 1

Oil: SOLID

IUPACNAME: 3-methyl-4-phenylindeno[3,2-c]pyrazole

Rotation Bonds: 0

Lipinski: 4

N+O: 2

Chiral Centers: 1

Smiles: c12c(n[nH]c2C)c2ccccc2C1c1ccccc1

ID: ST097900

Formula: C15H13ClF2N4OS

MW: 370.81

LogP: 4.89

LogS: -4.93

Acceptors: 1

Donors: 0

Oil: SOLID

IUPACNAME: 2-{[3-(difluoromethyl)-6-methyl(1,2,4-triazolo[3,4-b]1,3,4-thiadiazin-7-yliden e)]methyl}-4-chloro-1-ethoxybenzene

Rotation Bonds: 4

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: n12c(sc(/c(n2)C)=C\c2c(ccc(c2)Cl)OCC)nnc1C(F)F

ID: ST097901

Formula: C16H14BrF3N4OS

MW: 447.28

LogP: 4.02

LogS: -4.69

Acceptors: 1

Donors: 1

Oil: SOLID

IUPACNAME: 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazolyl]-N-(3-cyano-4,5-dimethyl (2-thienyl))acetamide

Rotation Bonds: 3

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: c1(c(sc(c1C)C)NC(Cn1nc(c(c1C1CC1)Br)C(F)(F)F)=O)C#N

ID: ST097902

Formula: C15H17BrN4O3

MW: 381.23

LogP: 4.36

LogS: -4.65

Acceptors: 3

Donors: 2

Oil: SOLID

IUPACNAME: (1Z)-2-amino-3-(4-bromo-3,5-dimethylpyrazolyl)-1-azaprop-1-enyl 4-methoxybenzo ate

Rotation Bonds: 4

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: n1(nc(C)c(c1C)Br)C\C(=N\OC(c1ccc(cc1)OC)=O)N

ID: ST097903

Formula: C18H18BrF3N4O3S

MW: 507.33

LogP: 4.66

LogS: -5.14

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: methylethyl 5-{2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazolyl]propanoylamino }-4-cyano-3-methylthiophene-2-carboxylate

Rotation Bonds: 5

Lipinski: 3

N+O: 7

Chiral Centers: 1

Smiles: c1(c(sc(c1C)C(OC(C)C)=O)NC(C(n1nc(C(F)(F)F)c(c1C)Br)C)=O)C#N

ID: ST097904

Formula: C11H8F3N3O4

MW: 303.2

LogP: 0.41

LogS: -3.06

Acceptors: 4

Donors: 1

Oil: SOLID

IUPACNAME: 5-hydroxy-5-(trifluoromethyl)(2-pyrazolinyl) 4-nitrophenyl ketone

Rotation Bonds: 1

Lipinski: 4

N+O: 7

Chiral Centers: 1

Smiles: N1(C(C(F)(F)F)(CC=N1)O)C(c1ccc([N+]([O-])=O)cc1)=O

ID: ST097905

Formula: C13H15BrN4O

MW: 323.19

LogP: 3.16

LogS: -4.21

Acceptors: 1

Donors: 0

Oil: SOLID

IUPACNAME: (2E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en -1-one

Rotation Bonds: 3

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: c1(c(C)nn(c1C)C)C(=O)/C=C\c1n(C)ncc1Br

ID: ST097906

Formula: C18H19F2N5O2

MW: 375.38

LogP: 1.68

LogS: -4.06

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: 3-[4-(difluoromethyl)-2-(methylethyl)-6-oxo(7-hydropyrazolo[3,4-b]pyridin-7-yl )]-N-(4-pyridyl)propanamide

Rotation Bonds: 5

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: c12c(n(CCC(Nc3ccncc3)=O)c(cc1C(F)F)=O)nn(c2)C(C)C

ID: ST097907

Formula: C18H23NO4S

MW: 349.45

LogP: 4.65

LogS: -4.93

Acceptors: 4

Donors: 1

Oil: SOLID

IUPACNAME: [(3,4-diethoxyphenyl)methyl][(4-methylphenyl)sulfonyl]amine

Rotation Bonds: 6

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: c1(c(ccc(c1)CNS(c1ccc(cc1)C)(=O)=O)OCC)OCC

ID: ST097908

Formula: C22H19N5O2

MW: 385.43

LogP: 4.61

LogS: -5.01

Acceptors: 2

Donors: 2

Oil: SOLID

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

Rotation Bonds: 3

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: c1ccc(n2c(c(/C=N/NC(c3c(n4cccc4)cccc3)=O)c(n2)C)O)cc1

ID: ST097909

Formula: C19H17ClN4O2

MW: 368.82

LogP: 2.86

LogS: -4.39

Acceptors: 2

Donors: 2

Oil: SOLID

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

Rotation Bonds: 0

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: c1ccc(NC(=O)C)cc1N\C=C1/C(N(N=C1C)c1ccc(cc1)Cl)=O

ID: ST097910

Formula: C22H26N4O5

MW: 426.47

LogP: 2.92

LogS: -4.54

Acceptors: 5

Donors: 3

Oil: SOLID

IUPACNAME: N-{(1E)-2-[4-(diethylamino)-2-hydroxyphenyl]-1-azavinyl}-2-(2H,3H-benzo[e]1,4- dioxin-2-ylcarbonylamino)acetamide

Rotation Bonds: 8

Lipinski: 4

N+O: 9

Chiral Centers: 1

Smiles: c1cc2OCC(Oc2cc1)C(NCC(N\N=C\c1c(cc(cc1)N(CC)CC)O)=O)=O

ID: ST097911

Formula: C20H26N4O2

MW: 354.45

LogP: 4

LogS: -4.68

Acceptors: 2

Donors: 3

Oil: SOLID

IUPACNAME: N-{(1Z)-2-[4-(diethylamino)-2-hydroxyphenyl]-1-azavinyl}-2-[(2-methylphenyl)am ino]acetamide

Rotation Bonds: 6

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: c1c(N(CC)CC)ccc(c1O)/C=N/NC(=O)CNc1c(C)cccc1

ID: ST097912

Formula: C16H17N3O3

MW: 299.33

LogP: 2.73

LogS: -3.84

Acceptors: 3

Donors: 3

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2,4-dihydroxyphenyl)-1-azavinyl][4-(dimethylamino)phenyl]carboxamid e

Rotation Bonds: 4

Lipinski: 4

N+O: 6

Chiral Centers: 0

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

ID: ST097913

Formula: C29H42N6O4

MW: 538.69

LogP: 4.37

LogS: -5.56

Acceptors: 4

Donors: 4

Oil: SOLID

IUPACNAME: N-{(1E)-2-[4-(diethylamino)-2-hydroxyphenyl]-1-azavinyl}-N'-{(1E)-2-[4-(diethy lamino)-2-hydroxyphenyl]-1-azavinyl}heptane-1,7-diamide

Rotation Bonds: 15

Lipinski: 3

N+O: 10

Chiral Centers: 0

Smiles: c1c(N(CC)CC)ccc(c1O)/C=N\NC(=O)CCCCCC(N\N=C\c1c(cc(cc1)N(CC)CC)O)=O

ID: ST097914

Formula: C18H27N3O2

MW: 317.43

LogP: 3.7

LogS: -4.45

Acceptors: 2

Donors: 2

Oil: SOLID

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

Rotation Bonds: 5

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: c1c(N(CC)CC)ccc(c1O)/C=N\NC(=O)C1CCCCC1

ID: ST097915

Formula: C19H17ClN4O

MW: 352.82

LogP: 5.25

LogS: -5.09

Acceptors: 1

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-azavinyl](3-chlorophenyl)carbo xamide

Rotation Bonds: 3

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: C(N\N=C\c1c(n(nc1C)c1ccccc1)C)(c1cc(Cl)ccc1)=O

ID: ST097916

Formula: C18H21N3O3

MW: 327.38

LogP: 3.14

LogS: -4.13

Acceptors: 3

Donors: 3

Oil: SOLID

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

Rotation Bonds: 5

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: c1c(N(CC)CC)ccc(c1O)/C=N\NC(c1ccc(cc1)O)=O

ID: ST097917

Formula: C19H18N4O3

MW: 350.38

LogP: 3.42

LogS: -4.42

Acceptors: 3

Donors: 2

Oil: SOLID

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

Rotation Bonds: 4

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: c1ccc(n2c(c(/C=N\NC(c3c(OC)cccc3)=O)c(n2)C)O)cc1

ID: ST097918

Formula: C26H36N6O2

MW: 464.61

LogP: 4.22

LogS: -5.4

Acceptors: 2

Donors: 2

Oil: SOLID

IUPACNAME: N-{(1E)-2-[4-(diethylamino)phenyl]-1-azavinyl}-N'-{(1E)-2-[4-(diethylamino)phe nyl]-1-azavinyl}butane-1,4-diamide

Rotation Bonds: 8

Lipinski: 4

N+O: 8

Chiral Centers: 0

Smiles: CCN(c1ccc(/C=N\NC(=O)CCC(N\N=C\c2ccc(cc2)N(CC)CC)=O)cc1)CC

ID: ST097919

Formula: C19H19F4N3O3

MW: 413.37

LogP: 3.73

LogS: -4.53

Acceptors: 3

Donors: 2

Oil: SOLID

IUPACNAME: N-{(1E)-2-[4-(diethylamino)-2-hydroxyphenyl]-1-azavinyl}-2-(2,3,5,6-tetrafluor ophenoxy)acetamide

Rotation Bonds: 7

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: c1(c(c(F)cc(c1F)F)F)OCC(N\N=C\c1c(cc(cc1)N(CC)CC)O)=O

ID: ST097920

Formula: C28H28N4O2

MW: 452.56

LogP: 6.6

LogS: -6.09

Acceptors: 2

Donors: 2

Oil: SOLID

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

Rotation Bonds: 6

Lipinski: 3

N+O: 6

Chiral Centers: 0

Smiles: c1(cc(c2ccc(cc2)C)nc2c1cccc2)C(N\N=C\c1c(cc(N(CC)CC)cc1)O)=O

ID: ST097921

Formula: C19H17ClN4O2

MW: 368.82

LogP: 2.85

LogS: -4.38

Acceptors: 2

Donors: 2

Oil: SOLID

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

Rotation Bonds: 0

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: c1ccc(N2N=C(C)C(/C2=O)=C/Nc2cc(NC(=O)C)ccc2)cc1Cl

ID: ST097922

Formula: C17H19NOS

MW: 285.41

LogP: 5.35

LogS: -4.92

Acceptors: 1

Donors: 1

Oil: SOLID

IUPACNAME: 2-phenyl-2-phenylthio-N-propylacetamide

Rotation Bonds: 4

Lipinski: 4

N+O: 2

Chiral Centers: 1

Smiles: C(C(Sc1ccccc1)c1ccccc1)(=O)NCCC

ID: ST097923

Formula: C18H21NOS

MW: 299.44

LogP: 5.85

LogS: -5.14

Acceptors: 1

Donors: 1

Oil: SOLID

IUPACNAME: N-(methylpropyl)-2-phenyl-2-phenylthioacetamide

Rotation Bonds: 4

Lipinski: 4

N+O: 2

Chiral Centers: 2

Smiles: C(C(Sc1ccccc1)c1ccccc1)(NC(CC)C)=O

ID: ST097924

Formula: C20H13N3O3

MW: 343.34

LogP: 4.36

LogS: -4.78

Acceptors: 3

Donors: 2

Oil: SOLID

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

Rotation Bonds: 1

Lipinski: 4

N+O: 6

Chiral Centers: 1

Smiles: C=1(C(c2c3c(cccc3)ccc2OC1N)c1cc([N+]([O-])=O)ccc1)C#N

ID: ST097925

Formula: C19H11N3O5

MW: 361.31

LogP: 2.94

LogS: -4.3

Acceptors: 5

Donors: 2

Oil: SOLID

IUPACNAME: 2-amino-4-(3-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

Rotation Bonds: 1

Lipinski: 4

N+O: 8

Chiral Centers: 1

Smiles: c12c(OC(N)=C(C#N)C1c1cc(ccc1)[N+]([O-])=O)c1c(cccc1)oc2=O

ID: ST097926

Formula: C17H13Cl2N3O

MW: 346.22

LogP: 4.02

LogS: -4.64

Acceptors: 1

Donors: 1

Oil: SOLID

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

Rotation Bonds: 0

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: c1ccc(N2N=C(C)C(/C2=O)=C/Nc2c(cc(cc2)Cl)Cl)cc1

ID: ST097929

Formula: C15H14F2N2O3S

MW: 340.35

LogP: 1.92

LogS: -3.69

Acceptors: 3

Donors: 3

Oil: SOLID

IUPACNAME: 2-[2-(2,4-difluorophenoxy)acetylamino]-4,5-dimethylthiophene-3-carboxamide

Rotation Bonds: 4

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: c1(c(c(C)c(s1)C)C(=O)N)NC(=O)COc1c(cc(cc1)F)F

ID: ST097930

Formula: C14H9N3O4

MW: 283.24

LogP: 2.09

LogS: -3.51

Acceptors: 4

Donors: 2

Oil: SOLID

IUPACNAME: 5-phenyl-8-hydropyrazolo[1,5-a]pyrimidine-2,7-dicarboxylic acid

Rotation Bonds: 4

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: c1(cc(nc2cc(C(=O)O)nn12)c1ccccc1)C(O)=O

ID: ST097931

Formula: C19H15N3O3

MW: 333.35

LogP: 2.63

LogS: -4.07

Acceptors: 3

Donors: 3

Oil: SOLID

IUPACNAME: {2-[(2-hydroxyphenyl)carbonylamino]phenyl}-N-(2-pyridyl)carboxamide

Rotation Bonds: 3

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: C(c1c(NC(c2c(O)cccc2)=O)cccc1)(Nc1ncccc1)=O

ID: ST097932

Formula: C11H16N2OS

MW: 224.33

LogP: 1.41

LogS: -3.25

Acceptors: 1

Donors: 3

Oil: SOLID

IUPACNAME: 2-({[(2-phenylethyl)amino]thioxomethyl}amino)ethan-1-ol

Rotation Bonds: 5

Lipinski: 4

N+O: 3

Chiral Centers: 0

Smiles: C(=S)(NCCc1ccccc1)NCCO

ID: ST097933

Formula: C14H13Cl2N3O3

MW: 342.18

LogP: 3.02

LogS: -4.21

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: methyl 4-[(2,4-dichlorophenyl)carbonylamino]-1-ethylpyrazole-3-carboxylate

Rotation Bonds: 4

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: c1(c(nn(c1)CC)C(=O)OC)NC(c1c(cc(cc1)Cl)Cl)=O

ID: ST097934

Formula: C26H21N3O

MW: 391.47

LogP: 7.28

LogS: -6.21

Acceptors: 1

Donors: 0

Oil: SOLID

IUPACNAME: 3-methyl-1-phenyl-4-{[1-benzylindol-3-yl]methylene}-1,2-diazolin-5-one

Rotation Bonds: 2

Lipinski: 3

N+O: 4

Chiral Centers: 0

Smiles: C1(=C\c2cn(Cc3ccccc3)c3c2cccc3)/C(=NN(C1=O)c1ccccc1)C

ID: ST097780

Formula: C6H4N4O2

MW: 164.12

LogP: 0.98

LogS: -2.81

Acceptors: 2

Donors: 0

Oil: SOLID

IUPACNAME: 4,5-dihydro-1,2,5-oxadiazolo[3',4'-3,4]benzo[1,2-c]1,2,5-oxadiazole

Rotation Bonds: 0

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: c12c3nonc3CCc2non1

ID: ST097781

Formula: C10H9N3OS

MW: 219.27

LogP: 2.93

LogS: -3.74

Acceptors: 1

Donors: 1

Oil: SOLID

IUPACNAME: 2-((2E)-3-phenyl-1,2-diazaprop-2-enylidene)-1,3-thiazolidin-4-one

Rotation Bonds: 0

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: c1ccc(/C=N\N=C2/NC(=O)CS2)cc1

ID: ST097782

Formula: C6H8N4O3

MW: 184.15

LogP: 0.02

LogS: -2.46

Acceptors: 3

Donors: 2

Oil: SOLID

IUPACNAME: 1-(hydroxyimino)-1-[4-((hydroxyimino)ethyl)(1,2,5-oxadiazol-3-yl)]ethane

Rotation Bonds: 4

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: c1(c(non1)/C(=N\O)C)/C(=N\O)C

ID: ST097784

Formula: C7H9N5O

MW: 179.18

LogP: -1.33

LogS: -2.13

Acceptors: 1

Donors: 2

Oil: SOLID

IUPACNAME: 3-(2H-1,2,3,4-tetraazol-5-ylamino)cyclohex-2-en-1-one

Rotation Bonds: 0

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: c1(nn[nH]n1)NC1=CC(=O)CCC1

ID: ST097785

Formula: C12H16ClN3O2

MW: 269.73

LogP: 3.85

LogS: -4.19

Acceptors: 2

Donors: 2

Oil: SOLID

IUPACNAME: (1Z)-2-amino-2-(2-chloro-4,6-dimethyl(3-pyridyl))-1-azavinyl butanoate

Rotation Bonds: 5

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: c1(c(nc(cc1C)C)Cl)/C(=N\OC(=O)CCC)N

ID: ST097786

Formula: C4H6N4O2

MW: 142.12

LogP: 0.52

LogS: -2.41

Acceptors: 2

Donors: 3

Oil: SOLID

IUPACNAME: (hydroxyimino)(4-methyl(1,2,5-oxadiazol-3-yl))methylamine

Rotation Bonds: 2

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: c1(nonc1C)/C(N)=N\O

ID: ST097787

Formula: C15H16ClN3O2

MW: 305.76

LogP: 4.97

LogS: -4.72

Acceptors: 2

Donors: 2

Oil: OIL (Gummy)

IUPACNAME: (1E)-2-amino-2-(1,5-dimethylpyrrol-2-yl)-1-azavinyl 2-(4-chlorophenyl)acetate

Rotation Bonds: 4

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: n1(c(/C(N)=N/OC(Cc2ccc(cc2)Cl)=O)ccc1C)C

ID: ST097788

Formula: C22H23ClN2O3

MW: 398.89

LogP: 3.8

LogS: -4.94

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: 5-(4-chlorophenyl)-1-(2-methoxyethyl)-4-{[(4-methylphenyl)amino]ethylidene}azo lidine-2,3-dione

Rotation Bonds: 3

Lipinski: 4

N+O: 5

Chiral Centers: 1

Smiles: C1(/C(C(=O)N(C1c1ccc(cc1)Cl)CCOC)=O)=C(\Nc1ccc(cc1)C)C

ID: ST097789

Formula: C14H10FN3OS

MW: 287.32

LogP: 4.72

LogS: -4.67

Acceptors: 1

Donors: 0

Oil: SOLID

IUPACNAME: 1-(2-fluorophenyl)-2-(8-methyl(4-hydro-1,2,4-thiadiazolino[2,3-a]pyridin-2-yli dene))-2-azaethan-1-one

Rotation Bonds: 1

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: c1ccc(c(C(=O)/N=c2/nc3n(cccc3C)s2)c1)F

ID: ST097790

Formula: C16H14ClF3N2O3S

MW: 406.81

LogP: 3.78

LogS: -4.55

Acceptors: 3

Donors: 2

Oil: SOLID

IUPACNAME: N-(1-{[(4-chlorophenyl)sulfonyl]amino}-2,2,2-trifluoroethyl)(2-methylphenyl)ca rboxamide

Rotation Bonds: 3

Lipinski: 4

N+O: 5

Chiral Centers: 1

Smiles: C(C(NC(=O)c1ccccc1C)NS(=O)(c1ccc(cc1)Cl)=O)(F)(F)F

ID: ST097791

Formula: C2H4N4

MW: 84.08

LogP: -0.05

LogS: -2.12

Acceptors: 0

Donors: 1

Oil: SOLID

IUPACNAME: 5-methyl-1H-1,2,3,4-tetraazole

Rotation Bonds: 0

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: Cc1nnn[nH]1

ID: ST097792

Formula: C17H14BrNO4

MW: 376.21

LogP: 3.14

LogS: -4.29

Acceptors: 4

Donors: 1

Oil: SOLID

IUPACNAME: (6-bromo-4-oxochroman-2-yl)-N-(3-methoxyphenyl)carboxamide

Rotation Bonds: 2

Lipinski: 4

N+O: 5

Chiral Centers: 1

Smiles: c12C(CC(Oc1ccc(c2)Br)C(Nc1cc(OC)ccc1)=O)=O

ID: ST097793

Formula: C20H27N3O2

MW: 341.45

LogP: 5.41

LogS: -5.16

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: 4-[4-(tert-butyl)phenyl]-5-(3-methoxypropyl)-3-methyl-3-pyrrolino[3,4-d]pyrazo l-6-one

Rotation Bonds: 4

Lipinski: 4

N+O: 5

Chiral Centers: 1

Smiles: c1cc(ccc1C1c2c(C(N1CCCOC)=O)[nH]nc2C)C(C)(C)C

ID: ST097794

Formula: C18H12ClN3

MW: 305.77

LogP: 4.51

LogS: -4.75

Acceptors: 0

Donors: 0

Oil: SOLID

IUPACNAME: 2-chloro-8-(phenylmethylene)-5,6,7-trihydroquinoline-3,4-dicarbonitrile

Rotation Bonds: 0

Lipinski: 4

N+O: 3

Chiral Centers: 0

Smiles: C(#N)c1c(c2c(/C(CCC2)=C/c2ccccc2)nc1Cl)C#N

ID: ST097795

Formula: C16H15BrN2O2

MW: 347.21

LogP: 5.89

LogS: -5.14

Acceptors: 2

Donors: 0

Oil: SOLID

IUPACNAME: 4-[4-(tert-butyl)phenoxy]-6-bromobenzo[c]1,2,5-oxadiazole

Rotation Bonds: 1

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: c12c(cc(cc1non2)Br)Oc1ccc(C(C)(C)C)cc1

ID: ST097796

Formula: C7H4N4

MW: 144.14

LogP: 0.45

LogS: -2.62

Acceptors: 0

Donors: 1

Oil: SOLID

IUPACNAME: benzotriazole-5-carbonitrile

Rotation Bonds: 0

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: n1nc2cc(C#N)ccc2[nH]1

ID: ST097797

Formula: C16H19N3O3S

MW: 333.41

LogP: 2.46

LogS: -4.13

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: 2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-ylthio]acetic acid

Rotation Bonds: 4

Lipinski: 4

N+O: 6

Chiral Centers: 2

Smiles: c1(N2CC(C)OC(C2)C)nc2ccccc2nc1SCC(=O)O

ID: ST097798

Formula: C16H20N2O4

MW: 304.35

LogP: 3

LogS: -3.99

Acceptors: 4

Donors: 2

Oil: SOLID

IUPACNAME: 3-[(2-furylcarbonylamino)azamethylene]-4,7,7-trimethylbicyclo[2.2.1]heptanecar boxylic acid

Rotation Bonds: 3

Lipinski: 4

N+O: 6

Chiral Centers: 2

Smiles: C1(C2(C\C(=N/NC(c3occc3)=O)C1(C)CC2)C(=O)O)(C)C

ID: ST097799

Formula: C22H23N3O2

MW: 361.44

LogP: 5.98

LogS: -5.36

Acceptors: 2

Donors: 2

Oil: SOLID

IUPACNAME: (6E)-7-[(4-methylphenyl)amino]-6-(2-quinolyl)-7-azahept-6-enoic acid

Rotation Bonds: 7

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: n1c(/C(=N\Nc2ccc(cc2)C)CCCCC(=O)O)ccc2c1cccc2

ID: ST097800

Formula: C15H14N2O5S2

MW: 366.42

LogP: 2.43

LogS: -4.1

Acceptors: 5

Donors: 1

Oil: SOLID

IUPACNAME: 3-methyl-2-{5-[(4-nitrophenyl)methylene]-2-oxo-4-thioxo(1,3-thiazolidin-3-yl)} butanoic acid

Rotation Bonds: 4

Lipinski: 4

N+O: 7

Chiral Centers: 1

Smiles: N1(C(SC(/C1=S)=C/c1ccc([N+]([O-])=O)cc1)=O)C(C(=O)O)C(C)C

ID: ST097801

Formula: C19H14N2O4S2

MW: 398.46

LogP: 1.87

LogS: -4.09

Acceptors: 4

Donors: 2

Oil: SOLID

IUPACNAME: 4-{[4-oxo-3-(2-phenylacetylamino)-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}be nzoic acid

Rotation Bonds: 3

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: N1(C(/C(=C\c2ccc(C(=O)O)cc2)SC1=S)=O)NC(=O)Cc1ccccc1

ID: ST097802

Formula: C15H11N3O3S2

MW: 345.4

LogP: 2.43

LogS: -4.09

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: 4-{[3-methyl-4-oxo-2-(1,3-thiazol-2-ylazamethylene)-1,3-thiazolidin-5-ylidene] methyl}benzoic acid

Rotation Bonds: 1

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: C1(/N(C(=O)C(/S1)=C/c1ccc(C(=O)O)cc1)C)=N/c1nccs1

ID: ST097803

Formula: C18H20N2O4S2

MW: 392.5

LogP: 2.48

LogS: -4.27

Acceptors: 4

Donors: 2

Oil: SOLID

IUPACNAME: 4-methyl-2-({4-[(3-methyl-4-oxo-2-thioxo(1,3-thiazolidin-5-ylidene))methyl]phe nyl}carbonylamino)pentanoic acid

Rotation Bonds: 5

Lipinski: 4

N+O: 6

Chiral Centers: 1

Smiles: N1(C(SC(/C1=O)=C/c1ccc(C(NC(C(=O)O)CC(C)C)=O)cc1)=S)C

ID: ST097804

Formula: C18H20N2O3

MW: 312.37

LogP: 5.75

LogS: -4.86

Acceptors: 3

Donors: 2

Oil: SOLID

IUPACNAME: 3,6,6-trimethyl-4-[(phenylamino)azamethylene]-5,6,7-trihydrobenzo[1,2-b]furan- 2-carboxylic acid

Rotation Bonds: 2

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: c1/2c(c(C(=O)O)oc1CC(CC2=N/Nc1ccccc1)(C)C)C

ID: ST097806

Formula: C16H12N2O4S

MW: 328.35

LogP: 4.37

LogS: -4.62

Acceptors: 4

Donors: 1

Oil: SOLID

IUPACNAME: 3-benzothiazol-2-yl-3-(4-nitrophenyl)propanoic acid

Rotation Bonds: 4

Lipinski: 4

N+O: 6

Chiral Centers: 1

Smiles: c1(nc2ccccc2s1)C(CC(=O)O)c1ccc([N+]([O-])=O)cc1

ID: ST097807

Formula: C19H20N4O2S

MW: 368.46

LogP: 4.76

LogS: -4.89

Acceptors: 2

Donors: 2

Oil: SOLID

IUPACNAME: 2-{(1E)-1-[(cyclohexylideneazamethyl)amino]-2-phenyl-2-azavinylthio}pyridine-4 -carboxylic acid

Rotation Bonds: 5

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: C(/Sc1nccc(C(=O)O)c1)(=N\c1ccccc1)N\N=C1/CCCCC1

ID: ST097808

Formula: C10H11NO4S2

MW: 273.33

LogP: 0.16

LogS: -3.12

Acceptors: 4

Donors: 1

Oil: SOLID

IUPACNAME: 3-[(phenylamino)sulfonyl]-2,5-dihydrothiophene-1,1-dione

Rotation Bonds: 1

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: S(C=1CS(=O)(=O)CC1)(Nc1ccccc1)(=O)=O

ID: ST097809

Formula: C17H22N2O5

MW: 334.37

LogP: 3.1

LogS: -4.2

Acceptors: 5

Donors: 2

Oil: SOLID

IUPACNAME: 3-(N-{2-[(tert-butyl)oxycarbonyl]isoindolin-5-yl}carbamoyl)propanoic acid

Rotation Bonds: 5

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: N1(C(OC(C)(C)C)=O)Cc2cc(NC(=O)CCC(=O)O)ccc2C1

ID: ST097810

Formula: C14H13NO4

MW: 259.26

LogP: 2.56

LogS: -3.75

Acceptors: 4

Donors: 1

Oil: SOLID

IUPACNAME: (2E)-3-(6-methoxy-1-methyl-2-oxo(3-hydroquinolyl))prop-2-enoic acid

Rotation Bonds: 4

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: n1(c(c(/C=C\C(=O)O)cc2c1ccc(OC)c2)=O)C

ID: ST097811

Formula: C18H15N3O4S

MW: 369.4

LogP: 4.66

LogS: -4.75

Acceptors: 4

Donors: 2

Oil: SOLID

IUPACNAME: (2Z)-3-(N-{[3-(2-furylmethyl)-4-phenyl(1,3-thiazolin-2-ylidene)]azamethyl}carb amoyl)prop-2-enoic acid

Rotation Bonds: 5

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: n1(\c(scc1c1ccccc1)=N\NC(/C=C/C(=O)O)=O)Cc1occc1

ID: ST097812

Formula: C17H11ClN2O3S

MW: 358.8

LogP: 4.54

LogS: -4.67

Acceptors: 3

Donors: 2

Oil: SOLID

IUPACNAME: 4-({5-[(4-chlorophenyl)methylene]-2-oxo-1,3-thiazolidin-4-ylidene}azamethyl)be nzoic acid

Rotation Bonds: 1

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: N1C(/C(=C\c2ccc(cc2)Cl)SC1=O)=N\c1ccc(C(=O)O)cc1

ID: ST097813

Formula: C12H11NO5S

MW: 281.29

LogP: 0

LogS: -3.04

Acceptors: 5

Donors: 1

Oil: SOLID

IUPACNAME: 2-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid

Rotation Bonds: 3

Lipinski: 4

N+O: 6

Chiral Centers: 1

Smiles: N1(C(SC(C1=O)CC(=O)O)=O)c1ccc(cc1)OC

ID: ST097814

Formula: C21H27ClN2O7

MW: 454.91

LogP: 5.51

LogS: -4.83

Acceptors: 7

Donors: 2

Oil: SOLID

IUPACNAME:

Rotation Bonds: 7

Lipinski: 4

N+O: 9

Chiral Centers: 1

Smiles: [n+]1(c(cc(cc1C)c1ccccc1)C)CCCCC(C(=O)O)NC(=O)C.Cl([O-])(=O)(=O)=O

ID: ST097815

Formula: C15H9NO4

MW: 267.24

LogP: 0.8

LogS: -2.7

Acceptors: 4

Donors: 1

Oil: SOLID

IUPACNAME: 1-(3-hydroxy-1-oxoinden-2-yl)pyridine-3-carboxylic acid

Rotation Bonds: 2

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: C1([n+]2cc(C(=O)O)ccc2)=C(c2ccccc2C1=O)[O-]

ID: ST097816

Formula: C12H15KO6S

MW: 326.41

LogP:

LogS:

Acceptors: 6

Donors: 1

Oil: SOLID

IUPACNAME: 4-(2-hydroxy-3-prop-2-enyloxypropoxy)benzenesulfonic acid, potassium salt

Rotation Bonds: 7

Lipinski:

N+O: 6

Chiral Centers: 1

Smiles: S(c1ccc(OCC(O)COCC=C)cc1)([O-])(=O)=O.[K+]

ID: ST097817

Formula: C9H10N6

MW: 202.22

LogP: 1.55

LogS: -3.09

Acceptors: 0

Donors: 2

Oil: SOLID

IUPACNAME: ((1E)-3-phenyl-1-azaprop-1-enyl)-1H-1,2,3,4-tetraazol-5-ylamine

Rotation Bonds: 2

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: c1(nnn[nH]1)N\N=C\Cc1ccccc1

ID: ST097818

Formula: C3H2Cl3N5

MW: 214.44

LogP: 0.56

LogS: -2.69

Acceptors: 0

Donors: 1

Oil: SOLID

IUPACNAME: 5-((1E)-3,3,3-trichloro-1-azaprop-1-enyl)-1H-1,2,3,4-tetraazole

Rotation Bonds: 0

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: c1(nnn[nH]1)/N=C\C(Cl)(Cl)Cl

ID: ST097819

Formula: C20H20NO3P

MW: 353.36

LogP: 4.24

LogS: -4.06

Acceptors: 3

Donors: 3

Oil: SOLID

IUPACNAME: ((1E)-2-phenylvinyl)phenoxyphosphinic acid, phenylamine

Rotation Bonds: 0

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: P(/C=C\c1ccccc1)([O-])(Oc1ccccc1)=O.[NH3+]c1ccccc1

ID: ST097820

Formula: C11H15N5Si

MW: 245.36

LogP:

LogS:

Acceptors: 0

Donors: 1

Oil: SOLID

IUPACNAME: 2-[5-((1E)-2-(2-pyridyl)-2-azavinyl)(1H-1,2,3-triazol-4-yl)]-2-methyl-2-silapr opane

Rotation Bonds: 1

Lipinski:

N+O: 5

Chiral Centers: 0

Smiles: c1(c([nH]nn1)/C=N\c1ncccc1)[Si](C)(C)C

ID: ST097821

Formula: C19H13BrN2O4

MW: 413.23

LogP: 1.89

LogS: -4.07

Acceptors: 4

Donors: 1

Oil: SOLID

IUPACNAME: (2E)-3-{3-[(1-acetyl-5-bromo-2-oxobenzo[d]azolin-3-ylidene)azamethyl]phenyl}pr op-2-enoic acid

Rotation Bonds: 3

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: N1(C(/C(=N/c2cc(/C=C\C(=O)O)ccc2)c2c1ccc(Br)c2)=O)C(=O)C

ID: ST097822

Formula: C16H18N4O3S

MW: 346.41

LogP: 1.95

LogS: -3.84

Acceptors: 3

Donors: 3

Oil: SOLID

IUPACNAME: (2E)-3-[4-({[N-(5-propyl(1,3,4-thiadiazol-2-yl))carbamoyl]methyl}amino)phenyl] prop-2-enoic acid

Rotation Bonds: 6

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: c1(sc(CCC)nn1)NC(=O)CNc1ccc(/C=C\C(=O)O)cc1

ID: ST097823

Formula: C14H18N4

MW: 242.32

LogP: 3.67

LogS: -4.14

Acceptors: 0

Donors: 1

Oil: SOLID

IUPACNAME: 5-((1E)-3-phenyl-2-azaprop-1-enyl)-4-(tert-butyl)-1H-1,2,3-triazole

Rotation Bonds: 2

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: c1(c([nH]nn1)/C=N\Cc1ccccc1)C(C)(C)C

ID: ST097824

Formula: C15H12ClN3O2S

MW: 333.8

LogP: 2.81

LogS: -4.25

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: 3-[(1E)-2-(5-chloro(1,3-thiazol-2-yl))-2-azavinyl]-1-ethyl-4-hydroxyhydroquino lin-2-one

Rotation Bonds: 3

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: c1(c(n(CC)c2c(c1O)cccc2)=O)/C=N\c1sc(Cl)cn1

ID: ST097825

Formula: C11H13NO4S

MW: 255.29

LogP: 2.28

LogS: -3.18

Acceptors: 4

Donors: 0

Oil: SOLID

IUPACNAME: 3-(2-ethyl-4,5-dihydroisoxazol-5-yl)benzenesulfonic acid

Rotation Bonds: 2

Lipinski: 4

N+O: 5

Chiral Centers: 1

Smiles: c1(cc(ccc1)S(=O)(=O)[O-])C1O[N+](=CC1)CC

ID: ST097826

Formula: C18H16N2O5

MW: 340.34

LogP: 2.73

LogS: -3.95

Acceptors: 5

Donors: 3

Oil: SOLID

IUPACNAME: 2,3-dimethoxy-6-[(3-oxo(1,4-dihydroquinoxalin-2-ylidene))methyl]benzoic acid

Rotation Bonds: 5

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: c1ccc2[nH]\c(=C/c3ccc(c(c3C(O)=O)OC)OC)c([nH]c2c1)=O

ID: ST097827

Formula: C13H11NO6S

MW: 309.3

LogP: -0.73

LogS: -2.77

Acceptors: 6

Donors: 2

Oil: SOLID

IUPACNAME: 2-[(1,3-dioxobenzo[c]azolin-2-yl)methylthio]butanedioic acid

Rotation Bonds: 7

Lipinski: 4

N+O: 7

Chiral Centers: 1

Smiles: C(C(O)=O)C(C(=O)O)SCN1C(c2c(C1=O)cccc2)=O

ID: ST097828

Formula: C10H12Cl2N2O4S

MW: 327.19

LogP: 2.24

LogS: -3.75

Acceptors: 4

Donors: 2

Oil: SOLID

IUPACNAME: 3-({[(3,4-dichlorophenyl)amino]sulfonyl}methylamino)propanoic acid

Rotation Bonds: 4

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: N(c1ccc(c(c1)Cl)Cl)S(=O)(=O)N(C)CCC(O)=O

ID: ST097829

Formula: C14H16N2O4S2

MW: 340.42

LogP: 1.18

LogS: -3.83

Acceptors: 4

Donors: 1

Oil: SOLID

IUPACNAME: (methylsulfonyl){4-[(methylsulfonyl)amino]phenyl}phenylamine

Rotation Bonds: 0

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: c1cc(N(c2ccccc2)S(=O)(=O)C)ccc1NS(=O)(=O)C

ID: ST097830

Formula: C13H13N3O2S

MW: 275.33

LogP: 0.79

LogS: -3.32

Acceptors: 2

Donors: 2

Oil: SOLID

IUPACNAME: 3-{[(3-methylquinoxalin-2-yl)thioxomethyl]amino}propanoic acid

Rotation Bonds: 5

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: c1cc2nc(c(C(NCCC(O)=O)=S)nc2cc1)C

ID: ST097831

Formula: C17H16IN3OS

MW: 437.3

LogP: 4.31

LogS: -4.83

Acceptors: 1

Donors: 2

Oil: SOLID

IUPACNAME: 2-imino-5-{[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylene}-1,3-t hiazolidin-4-one

Rotation Bonds: 1

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: n1(c(cc(c1C)/C=C1/C(NC(S1)=N)=O)C)c1cc(C)c(cc1)I

ID: ST097832

Formula: C15H19N3OS

MW: 289.4

LogP: 2.24

LogS: -3.75

Acceptors: 1

Donors: 3

Oil: SOLID

IUPACNAME: 5,5-dimethyl-3-{2-[(phenylamino)thioxomethyl]hydrazino}cyclohex-2-en-1-one

Rotation Bonds: 1

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: C(NNC1=CC(=O)CC(C1)(C)C)(Nc1ccccc1)=S

ID: ST097833

Formula: C10H12ClN3S

MW: 241.74

LogP: 2.49

LogS: -3.6

Acceptors: 0

Donors: 2

Oil: SOLID

IUPACNAME: {[(1E)-2-(2-chloro-5-methylphenyl)-1-azavinyl]amino}(methylamino)methane-1-thi one

Rotation Bonds: 2

Lipinski: 4

N+O: 3

Chiral Centers: 0

Smiles: C(=S)(N\N=C\c1c(ccc(c1)C)Cl)NC

ID: ST097834

Formula: C12H14Br3NO3

MW: 459.96

LogP: 2.86

LogS: -3.39

Acceptors: 3

Donors: 2

Oil: SOLID

IUPACNAME: 1-(3,5-dibromo-2-hydroxyphenyl)-2-morpholin-4-ylethan-1-one, bromide

Rotation Bonds: 4

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: c1(c(c(Br)cc(c1)Br)O)C(C[NH+]1CCOCC1)=O.[Br-]

ID: ST097835

Formula: C16H23N3O2

MW: 289.38

LogP: 2.79

LogS: -4.12

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: 1-(hydroxyimino)-2-[4-(2-methoxyphenyl)piperazinyl]cyclopentane

Rotation Bonds: 2

Lipinski: 4

N+O: 5

Chiral Centers: 1

Smiles: C1C(\C(CC1)=N/O)N1CCN(CC1)c1ccccc1OC

ID: ST097836

Formula: C15H13N3S

MW: 267.35

LogP: 3.28

LogS: -4.1

Acceptors: 0

Donors: 2

Oil: SOLID

IUPACNAME: 3-({[benzylamino]thioxomethyl}amino)benzenecarbonitrile

Rotation Bonds: 1

Lipinski: 4

N+O: 3

Chiral Centers: 0

Smiles: c1(cc(ccc1)NC(NCc1ccccc1)=S)C#N

ID: ST097837

Formula: C19H14N2O4S

MW: 366.4

LogP: 3.62

LogS: -4.62

Acceptors: 4

Donors: 1

Oil: SOLID

IUPACNAME: ethyl 2-((1E)-2-(2-furyl)vinyl)-5-cyano-4-(2-furyl)-6-thioxohydropyridine-3-ca rboxylate

Rotation Bonds: 6

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: c1(c(c(/C=C\c2occc2)[nH]c(c1C#N)=S)C(=O)OCC)c1occc1

ID: ST097838

Formula: C13H10N4O

MW: 238.25

LogP: 1.12

LogS: -3.22

Acceptors: 1

Donors: 2

Oil: SOLID

IUPACNAME: 6-((1E)-2-phenylvinyl)-5-hydropyrazolo[5,4-d]pyrimidin-4-one

Rotation Bonds: 1

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: c12c(c(=O)[nH]c(n1)/C=C\c1ccccc1)cn[nH]2

ID: ST097839

Formula: C21H15BrN2O2

MW: 407.27

LogP: 5.81

LogS: -5.44

Acceptors: 2

Donors: 0

Oil: SOLID

IUPACNAME: (1E)-2-(5-bromo(3-pyridyl))-2-phenyl-1-azavinyl (2E)-3-phenylprop-2-enoate

Rotation Bonds: 4

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: c1(cc(C(/c2ccccc2)=N/OC(/C=C\c2ccccc2)=O)cnc1)Br

ID: ST097840

Formula: C15H10BrN3O2

MW: 344.17

LogP: 2.24

LogS: -3.98

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: (2Z)-2-benzoxazol-2-yl-3-[(5-bromo(2-pyridyl))amino]prop-2-enal

Rotation Bonds: 2

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: c1(nc2ccccc2o1)/C(=C\Nc1ncc(cc1)Br)C=O

ID: ST097841

Formula: C13H16BrN3Si

MW: 322.28

LogP:

LogS:

Acceptors: 0

Donors: 1

Oil: SOLID

IUPACNAME: 2-{5-[(1Z)-2-(4-bromophenyl)-2-azavinyl]pyrazol-4-yl}-2-methyl-2-silapropane

Rotation Bonds: 1

Lipinski:

N+O: 3

Chiral Centers: 0

Smiles: c1(c(cn[nH]1)[Si](C)(C)C)/C=N/c1ccc(cc1)Br

ID: ST097842

Formula: C11H8ClNO2

MW: 221.64

LogP: 3.74

LogS: -3.92

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: (2-chloro-5-phenyl(3-furyl))(hydroxyimino)methane

Rotation Bonds: 2

Lipinski: 4

N+O: 3

Chiral Centers: 0

Smiles: c1(c(oc(c1)c1ccccc1)Cl)/C=N\O

ID: ST097843

Formula: C17H13ClN2O2

MW: 312.76

LogP: 3.94

LogS: -4.55

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: (2E)-2-(5-chlorobenzoxazol-2-yl)-3-[benzylamino]prop-2-enal

Rotation Bonds: 3

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: c1(nc2cc(Cl)ccc2o1)/C(=C/NCc1ccccc1)C=O

ID: ST097844

Formula: C15H14ClN3O3

MW: 319.75

LogP: 2.4

LogS: -4.02

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: 5-(6-chloroimidazo[5,4-b]pyridin-2-yl)-1,2,3-trimethoxybenzene

Rotation Bonds: 2

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: c1([nH]c2ncc(cc2n1)Cl)c1cc(OC)c(c(c1)OC)OC

ID: ST097845

Formula: C14H10Cl2N2S

MW: 309.22

LogP: 5.41

LogS: -4.42

Acceptors: 0

Donors: 0

Oil: SOLID

IUPACNAME: 5-chloro-2,3-diphenyl-1,2,4-thiadiazole, chloride

Rotation Bonds: 0

Lipinski: 4

N+O: 2

Chiral Centers: 0

Smiles: [n+]1(c(nc(s1)Cl)c1ccccc1)c1ccccc1.[Cl-]

ID: ST097846

Formula: C12H11N3O

MW: 213.24

LogP: 1.19

LogS: -3.23

Acceptors: 1

Donors: 1

Oil: SOLID

IUPACNAME: 4-((1E)-2-phenyl-1-azavinyl)-6-methyl-2-hydropyridazin-3-one

Rotation Bonds: 0

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: c1(c(cc(n[nH]1)C)/N=C\c1ccccc1)=O

ID: ST097847

Formula: C17H15BrN4O2

MW: 387.24

LogP: 3.56

LogS: -4.47

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: 5-((1E)-2-(1H-1,2,4-triazol-5-yl)-2-azavinyl)-1-bromo-3-methoxy-2-(phenylmetho xy)benzene

Rotation Bonds: 4

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: n1c([nH]nc1)/N=C\c1cc(Br)c(c(c1)OC)OCc1ccccc1

ID: ST097848

Formula: C20H25Cl2NO2

MW: 382.33

LogP: 7.12

LogS: -5.13

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: 2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-3,3-dimethyl-1,2,3,4-tetrahydroisoqui noline, chloride

Rotation Bonds: 4

Lipinski: 3

N+O: 3

Chiral Centers: 0

Smiles: c1(cc2c(cc1OC)C[NH+](C(C2)(C)C)Cc1ccccc1Cl)OC.[Cl-]

ID: ST097849

Formula: C11H11ClFN5

MW: 267.69

LogP: 2.79

LogS: -3.94

Acceptors: 0

Donors: 0

Oil: SOLID

IUPACNAME: 5-[(1E)-2-(6-chloro-2-fluorophenyl)-1-azavinyl]-1-propyl-1,2,3,4-tetraazole

Rotation Bonds: 3

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: c1(n(nnn1)CCC)/N=C\c1c(F)cccc1Cl

ID: ST097850

Formula: C16H14Cl2N2O4

MW: 369.2

LogP: 6.27

LogS: -4.85

Acceptors: 4

Donors: 0

Oil: SOLID

IUPACNAME:

Rotation Bonds: 0

Lipinski: 3

N+O: 6

Chiral Centers: 0

Smiles: c1cc2[n+](cc1Cl)ccc(n2)c1ccc(cc1)CC.O=Cl([O-])(=O)=O

ID: ST097851

Formula: C14H20ClN3O4S

MW: 361.85

LogP: 6.14

LogS: -4.78

Acceptors: 4

Donors: 0

Oil: SOLID

IUPACNAME:

Rotation Bonds: 3

Lipinski: 3

N+O: 7

Chiral Centers: 1

Smiles: s1c2[n+](nc1CCCC)c1c(cn2)CC(CC1)C.O=Cl([O-])(=O)=O

ID: ST097852

Formula: C14H17IN4

MW: 368.22

LogP: 5.36

LogS: -4.48

Acceptors: 0

Donors: 0

Oil: SOLID

IUPACNAME: 2,4-dimethyl-7H,8H,9H,10H,11H-azaperhydroepino[2',1'-3,4]1,2,4-triazolo[1,5-a] pyridinecarbonitrile, iodide

Rotation Bonds: 0

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: C1Cc2n(CCC1)c1[n+](n2)c(cc(c1C#N)C)C.[I-]

ID: ST097853

Formula: C17H21Br2NO2

MW: 431.17

LogP: 5

LogS: -5.05

Acceptors: 2

Donors: 0

Oil: SOLID

IUPACNAME: 6,8-dibromo-3-methyl-3-[(2-methylpiperidyl)methyl]chroman-4-one

Rotation Bonds: 2

Lipinski: 4

N+O: 3

Chiral Centers: 2

Smiles: c1(cc2c(c(Br)c1)OCC(C)(CN1CCCCC1C)C2=O)Br

ID: ST097854

Formula: C14H17ClN4O

MW: 292.77

LogP: 3.39

LogS: -4.26

Acceptors: 1

Donors: 1

Oil: SOLID

IUPACNAME: N-(4-chlorophenyl)-5,6,7,8-tetrahydro-2H,3H,4H-pyrimidino[1,2-a]1,3-diazaperhy droinylcarboxamide

Rotation Bonds: 0

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: C1CN=C2N(C1)CCCN2C(=O)Nc1ccc(cc1)Cl

ID: ST097855

Formula: C15H14ClNO2S

MW: 307.8

LogP: 3

LogS: -4.27

Acceptors: 2

Donors: 0

Oil: SOLID

IUPACNAME: 4-chlorophenyl 5-morpholin-4-yl(2-thienyl) ketone

Rotation Bonds: 1

Lipinski: 4

N+O: 3

Chiral Centers: 0

Smiles: c1c(C(c2ccc(cc2)Cl)=O)sc(N2CCOCC2)c1

ID: ST097856

Formula: C16H13Cl2NO5S

MW: 402.25

LogP: 7.15

LogS: -5.18

Acceptors: 5

Donors: 0

Oil: SOLID

IUPACNAME:

Rotation Bonds: 0

Lipinski: 3

N+O: 6

Chiral Centers: 0

Smiles: s1c(cc[n+]1c1ccc(OC)cc1)c1ccc(cc1)Cl.O=Cl([O-])(=O)=O

ID: ST097857

Formula: C11H17N3O2S

MW: 255.34

LogP: 0.07

LogS: -3.19

Acceptors: 2

Donors: 0

Oil: SOLID

IUPACNAME: 2,4-dimorpholin-4-yl-1,3-thiazole

Rotation Bonds: 0

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: s1c(N2CCOCC2)nc(c1)N1CCOCC1

ID: ST097858

Formula: C14H13BrN2O2S

MW: 353.24

LogP: 2.12

LogS: -4.02

Acceptors: 2

Donors: 0

Oil: SOLID

IUPACNAME: 4-bromophenyl 2-morpholin-4-yl(1,3-thiazol-5-yl) ketone

Rotation Bonds: 1

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: s1c(C(c2ccc(cc2)Br)=O)cnc1N1CCOCC1

ID: ST097859

Formula: C14H13N3OS

MW: 271.34

LogP: 1.87

LogS: -3.81

Acceptors: 1

Donors: 0

Oil: SOLID

IUPACNAME: 4-(2-morpholin-4-yl-1,3-thiazol-5-yl)benzenecarbonitrile

Rotation Bonds: 0

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: n1cc(c2ccc(cc2)C#N)sc1N1CCOCC1

ID: ST097868

Formula: C14H18N4O2S

MW: 306.39

LogP: 0.99

LogS: -3.49

Acceptors: 2

Donors: 3

Oil: SOLID

IUPACNAME: 4-({[(2-hydroxyethyl)amino]thioxomethyl}amino)-2,3-dimethyl-1-phenyl-3-pyrazol in-5-one

Rotation Bonds: 3

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: c1(c(n(c2ccccc2)n(c1C)C)=O)NC(=S)NCCO

ID: ST097869

Formula: C11H16N2O3S

MW: 256.33

LogP: 0.78

LogS: -3.12

Acceptors: 3

Donors: 3

Oil: SOLID

IUPACNAME: 2-({[(2,5-dimethoxyphenyl)amino]thioxomethyl}amino)ethan-1-ol

Rotation Bonds: 5

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: C(Nc1cc(OC)ccc1OC)(=S)NCCO

ID: ST097870

Formula: C10H12F2N2O2S

MW: 262.28

LogP: 1.05

LogS: -3.1

Acceptors: 2

Donors: 3

Oil: SOLID

IUPACNAME: 2-[({[4-(difluoromethoxy)phenyl]amino}thioxomethyl)amino]ethan-1-ol

Rotation Bonds: 4

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: C(Nc1ccc(OC(F)F)cc1)(=S)NCCO

ID: ST097871

Formula: C15H12N2O2S

MW: 284.34

LogP: 3.92

LogS: -4.38

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: 5-(2-furylmethylene)-4-[(4-methylphenyl)azamethylene]-1,3-thiazolidin-2-one

Rotation Bonds: 1

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: N1C(/C(=C\c2occc2)SC1=O)=N/c1ccc(cc1)C

ID: ST097872

Formula: C18H10ClF3N2OS

MW: 394.8

LogP: 5.48

LogS: -5.19

Acceptors: 1

Donors: 0

Oil: SOLID

IUPACNAME: (2E)-3-{5-[2-chloro-5-(trifluoromethyl)phenyl](2-furyl)}-2-(4-methyl(1,3-thiaz ol-2-yl))prop-2-enenitrile

Rotation Bonds: 3

Lipinski: 4

N+O: 3

Chiral Centers: 0

Smiles: c1(/C(=C\c2oc(c3cc(C(F)(F)F)ccc3Cl)cc2)C#N)nc(C)cs1

ID: ST097873

Formula: C18H11ClFNO3S2

MW: 407.87

LogP: 3.63

LogS: -4.64

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: 2-{5-[(6-chloro-2-fluorophenyl)methylene]-4-oxo-2-thioxo(1,3-thiazolidin-3-yl) }-2-phenylacetic acid

Rotation Bonds: 4

Lipinski: 4

N+O: 4

Chiral Centers: 1

Smiles: N1(C(SC(/C1=O)=C\c1c(F)cccc1Cl)=S)C(C(=O)O)c1ccccc1

ID: ST097874

Formula: C10H9FN2OS

MW: 224.26

LogP: 1.79

LogS: -3.38

Acceptors: 1

Donors: 1

Oil: SOLID

IUPACNAME: 2-[(4-fluorophenyl)azamethylene]-5-methyl-1,3-thiazolidin-4-one

Rotation Bonds: 0

Lipinski: 4

N+O: 3

Chiral Centers: 1

Smiles: C1(/NC(=O)C(S1)C)=N\c1ccc(cc1)F

ID: ST097875

Formula: C14H10ClF3N2O3S

MW: 378.76

LogP: 2.37

LogS: -4.13

Acceptors: 3

Donors: 0

Oil: SOLID

IUPACNAME: 3-acetyl-2-{[4-chloro-3-(trifluoromethyl)phenyl]azamethylene}-1,3-thiazolin-4- yl acetate

Rotation Bonds: 2

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: n1(\c(scc1OC(=O)C)=N\c1cc(C(F)(F)F)c(cc1)Cl)C(=O)C

ID: ST097876

Formula: C15H15BrN2O3S

MW: 383.27

LogP: 3.04

LogS: -4.42

Acceptors: 3

Donors: 0

Oil: SOLID

IUPACNAME: 3-acetyl-2-[(4-bromophenyl)azamethylene]-5-ethyl-1,3-thiazolin-4-yl acetate

Rotation Bonds: 3

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: n\1(c(c(CC)sc1=N\c1ccc(cc1)Br)OC(=O)C)C(=O)C

ID: ST097877

Formula: C13H14ClN3OS2

MW: 327.86

LogP: 3.87

LogS: -4.47

Acceptors: 1

Donors: 1

Oil: SOLID

IUPACNAME: 3-(2-chloro-3-phenylthiopropylthio)-6-methyl-4H-1,2,4-triazin-5-one

Rotation Bonds: 5

Lipinski: 4

N+O: 4

Chiral Centers: 1

Smiles: [nH]1c(c(C)nnc1SCC(CSc1ccccc1)Cl)=O

ID: ST097878

Formula: C16H9ClFN3O2S2

MW: 393.85

LogP: 1.28

LogS: -3.93

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: N-{5-[(2-chloro-6-fluorophenyl)methylene]-4-oxo-2-thioxo(1,3-thiazolidin-3-yl) }-4-pyridylcarboxamide

Rotation Bonds: 2

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: N1(C(/C(=C\c2c(Cl)cccc2F)SC1=S)=O)NC(=O)c1ccncc1

ID: ST097879

Formula: C20H20ClNO4

MW: 373.84

LogP: 3.33

LogS: -4.61

Acceptors: 4

Donors: 1

Oil: SOLID

IUPACNAME: 5-chloro-3-hydroxy-3-(2-oxopropyl)-1-(3-phenoxypropyl)indolin-2-one

Rotation Bonds: 7

Lipinski: 4

N+O: 5

Chiral Centers: 1

Smiles: C1(C(c2c(ccc(c2)Cl)N1CCCOc1ccccc1)(CC(=O)C)O)=O

ID: ST097880

Formula: C14H18N4O3

MW: 290.32

LogP: -0.53

LogS: -3.07

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: 2-(2-methoxyethyl)-4-methyl-6-(3-pyridyl)-2,4,5,6,3a,6a-hexahydro-2,4,5-triaza pentalene-1,3-dione

Rotation Bonds: 4

Lipinski: 4

N+O: 7

Chiral Centers: 3

Smiles: C1(C2C(C(=O)N1CCOC)C(c1cnccc1)NN2C)=O

ID: ST097881

Formula: C11H16N2O3S

MW: 256.33

LogP: 0.89

LogS: -3.16

Acceptors: 3

Donors: 3

Oil: SOLID

IUPACNAME: 2-({[(3,5-dimethoxyphenyl)amino]thioxomethyl}amino)ethan-1-ol

Rotation Bonds: 5

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: C(Nc1cc(OC)cc(c1)OC)(=S)NCCO

ID: ST097882

Formula: C14H13N3O4

MW: 287.28

LogP: 1.15

LogS: -3.48

Acceptors: 4

Donors: 1

Oil: SOLID

IUPACNAME: methyl 4-(3-methyl-4,6-dioxo-3,5,3a,6a-tetrahydro-2,3,5-triazapentalenyl)benzo ate

Rotation Bonds: 1

Lipinski: 4

N+O: 7

Chiral Centers: 2

Smiles: N1=C(C2C(N1C)C(=O)NC2=O)c1ccc(C(=O)OC)cc1

ID: ST097883

Formula: C19H17NO4S

MW: 355.41

LogP: 2.66

LogS: -4.27

Acceptors: 4

Donors: 1

Oil: SOLID

IUPACNAME: 2-[2,5-dioxo-1-(phenylethyl)azolidin-3-ylthio]benzoic acid

Rotation Bonds: 5

Lipinski: 4

N+O: 5

Chiral Centers: 2

Smiles: N1(C(CC(C1=O)Sc1c(C(=O)O)cccc1)=O)C(c1ccccc1)C

ID: ST097884

Formula: C16H9ClN2OS

MW: 312.78

LogP: 4.33

LogS: -4.65

Acceptors: 1

Donors: 0

Oil: SOLID

IUPACNAME: (2E)-3-(4-chlorophenyl)-2-(4-(2-furyl)(1,3-thiazol-2-yl))prop-2-enenitrile

Rotation Bonds: 2

Lipinski: 4

N+O: 3

Chiral Centers: 0

Smiles: n1c(/C(=C\c2ccc(cc2)Cl)C#N)scc1c1occc1

ID: ST097885

Formula: C15H14N2O3S

MW: 302.35

LogP: 2.26

LogS: -3.96

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: 2-(3-pyridylcarbonylamino)ethyl (2E)-3-(2-thienyl)prop-2-enoate

Rotation Bonds: 7

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: C(c1cnccc1)(=O)NCCOC(/C=C\c1sccc1)=O

ID: ST097886

Formula: C21H27NO5S

MW: 405.52

LogP: 6.41

LogS: -5.58

Acceptors: 5

Donors: 2

Oil: SOLID

IUPACNAME: 4-({[5-(tert-butyl)-2-butoxyphenyl]sulfonyl}amino)benzoic acid

Rotation Bonds: 6

Lipinski: 3

N+O: 6

Chiral Centers: 0

Smiles: S(c1cc(C(C)(C)C)ccc1OCCCC)(Nc1ccc(C(=O)O)cc1)(=O)=O

ID: ST097887

Formula: C14H14N2O4S

MW: 306.34

LogP: 1.03

LogS: -3.53

Acceptors: 4

Donors: 1

Oil: SOLID

IUPACNAME: methyl 3-(4,7-dioxospiro[1,3-thiazolidine-2,3'-indoline]-3-yl)propanoate

Rotation Bonds: 4

Lipinski: 4

N+O: 6

Chiral Centers: 1

Smiles: N1(C2(C(Nc3c2cccc3)=O)SCC1=O)CCC(=O)OC

ID: ST097888

Formula: C13H10N4O3S2

MW: 334.38

LogP: -1.79

LogS: -2.82

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: 5-[2-oxo-2-(4-phenyl-5-thioxo(1,2,4-triazolinyl))ethyl]-1,3-thiazolidine-2,4-d ione

Rotation Bonds: 2

Lipinski: 4

N+O: 7

Chiral Centers: 1

Smiles: n1(c(n(c2ccccc2)cn1)=S)C(CC1C(NC(S1)=O)=O)=O

ID: ST097889

Formula: C14H11BrN2O3S

MW: 367.22

LogP: 3.85

LogS: -4.43

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: (7-bromo-3-methyl-1-oxoisochroman-3-yl)-N-(1,3-thiazol-2-yl)carboxamide

Rotation Bonds: 1

Lipinski: 4

N+O: 5

Chiral Centers: 1

Smiles: C1(OC(C(Nc2nccs2)=O)(C)Cc2c1cc(cc2)Br)=O

ID: ST097890

Formula: C14H19ClN2O3S

MW: 330.84

LogP: 2.02

LogS: -4.07

Acceptors: 3

Donors: 0

Oil: SOLID

IUPACNAME: 1-acetyl-4-[(4-chloro-2,5-dimethylphenyl)sulfonyl]piperazine

Rotation Bonds: 1

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: S(c1cc(C)c(cc1C)Cl)(N1CCN(CC1)C(=O)C)(=O)=O

ID: ST097935

Formula: C16H13NO3S

MW: 299.35

LogP: 4.09

LogS: -4.43

Acceptors: 3

Donors: 2

Oil: SOLID

IUPACNAME: (4-hydroxynaphthyl)(phenylsulfonyl)amine

Rotation Bonds: 1

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: S(Nc1c2c(cccc2)c(cc1)O)(=O)(=O)c1ccccc1

ID: ST097936

Formula: C4H6Cl2O

MW: 141

LogP: 1.59

LogS: -2.85

Acceptors: 1

Donors: 1

Oil: OIL

IUPACNAME: (2,2-dichlorocyclopropyl)methan-1-ol

Rotation Bonds: 2

Lipinski: 4

N+O: 1

Chiral Centers: 1

Smiles: C1(C(CO)C1)(Cl)Cl

ID: ST097937

Formula: C14H15ClN4O3S

MW: 354.82

LogP: -0.75

LogS: -3.02

Acceptors: 3

Donors: 3

Oil: SOLID

IUPACNAME: N-[5-(carbamoylmethyl)-3-ethyl-4-oxo-2-thioxo(1,3-diazolidinyl)](4-chloropheny l)carboxamide

Rotation Bonds: 4

Lipinski: 4

N+O: 7

Chiral Centers: 1

Smiles: N1(C(N(CC)C(C1CC(=O)[NH])=O)=S)NC(c1ccc(cc1)Cl)=O

ID: ST097938

Formula: C9H11FN2OS

MW: 214.26

LogP: 1.16

LogS: -3.02

Acceptors: 1

Donors: 3

Oil: SOLID

IUPACNAME: 2-({[(4-fluorophenyl)amino]thioxomethyl}amino)ethan-1-ol

Rotation Bonds: 3

Lipinski: 4

N+O: 3

Chiral Centers: 0

Smiles: C(Nc1ccc(F)cc1)(=S)NCCO

ID: ST097939

Formula: C14H14N4O3

MW: 286.29

LogP: 0.4

LogS: -3.25

Acceptors: 3

Donors: 2

Oil: SOLID

IUPACNAME: N-(2,9-dioxo(1,6,7,8,9a-pentahydro-3,8-diazaquinolizin-4-yl))benzamide

Rotation Bonds: 0

Lipinski: 4

N+O: 7

Chiral Centers: 1

Smiles: C1(=NC(=O)CC2N1CCNC2=O)NC(=O)c1ccccc1

ID: ST097940

Formula: C14H12N2O4

MW: 272.26

LogP: 1.01

LogS: -3.34

Acceptors: 4

Donors: 1

Oil: SOLID

IUPACNAME: 4-oxo-3-(3-pyridyl)-10-oxa-3-azatricyclo[5.2.1.0<1,5>]dec-8-ene-6-carboxylic a cid

Rotation Bonds: 2

Lipinski: 4

N+O: 6

Chiral Centers: 4

Smiles: c1(cccnc1)N1CC23C(C(C(O)=O)C(C=C2)O3)C1=O

ID: ST097941

Formula: C14H13FN4O3

MW: 304.28

LogP: 0.27

LogS: -3.23

Acceptors: 3

Donors: 2

Oil: SOLID

IUPACNAME: N-(2,9-dioxo(1,6,7,8,9a-pentahydro-3,8-diazaquinolizin-4-yl))(4-fluorophenyl)c arboxamide

Rotation Bonds: 0

Lipinski: 4

N+O: 7

Chiral Centers: 1

Smiles: C=1(N2C(C(=O)NCC2)CC(N1)=O)NC(c1ccc(cc1)F)=O

ID: ST097942

Formula: C12H8N2O2

MW: 212.21

LogP: 3.22

LogS: -3.82

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: 5-hydropyridino[1,2-a]benzimidazole-2-carboxylic acid

Rotation Bonds: 2

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: n12c(nc3c1ccc(C(=O)O)c3)cccc2

ID: ST097943

Formula: C25H24N4O4S

MW: 476.56

LogP: 4.68

LogS: -5.31

Acceptors: 4

Donors: 3

Oil: SOLID

IUPACNAME: 4-{5-[(pyrimidin-2-ylamino)sulfonyl]-9-azatetracyclo[10.2.1.0<2,11>.0<3,8>]pen tadeca-3,5,7-trien-10-yl}benzoic acid

Rotation Bonds: 2

Lipinski: 4

N+O: 8

Chiral Centers: 5

Smiles: c1c(cc2c(c1)NC(C1C2C2CCC1C2)c1ccc(cc1)C(O)=O)S(=O)(Nc1ncccn1)=O

ID: ST097944

Formula: C15H14N4OS

MW: 298.37

LogP: 1.05

LogS: -3.58

Acceptors: 1

Donors: 3

Oil: SOLID

IUPACNAME: 2-{[(pyridino[2,3-h]quinolin-6-ylamino)thioxomethyl]amino}ethan-1-ol

Rotation Bonds: 3

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: c1(c2c(cccn2)c2c(c1)cccn2)NC(=S)NCCO

ID: ST097945

Formula: C12H13NO

MW: 187.24

LogP: 3.15

LogS: -3.77

Acceptors: 1

Donors: 2

Oil: SOLID

IUPACNAME: 1,2,3,4,9-pentahydro-4aH-carbazol-1-ol

Rotation Bonds: 1

Lipinski: 4

N+O: 2

Chiral Centers: 1

Smiles: c12ccccc1c1c([nH]2)C(CCC1)O

ID: ST097946

Formula: C13H13NO2

MW: 215.25

LogP: 3.55

LogS: -3.91

Acceptors: 2

Donors: 2

Oil: SOLID

IUPACNAME: 1,2,3,4,9-pentahydro-4aH-carbazolecarboxylic acid

Rotation Bonds: 2

Lipinski: 4

N+O: 3

Chiral Centers: 1

Smiles: c1cccc2c1[nH]c1c2CCCC1C(O)=O

ID: ST097947

Formula: C13H12BrN5

MW: 318.18

LogP: 4.26

LogS: -4.35

Acceptors: 0

Donors: 2

Oil: SOLID

IUPACNAME: 5-(6-bromo-1,2,3,4,9-pentahydro-4aH-carbazolyl)-1H-1,2,3,4-tetraazole

Rotation Bonds: 0

Lipinski: 4

N+O: 5

Chiral Centers: 1

Smiles: c12[nH]c3ccc(cc3c1CCCC2c1nnn[nH]1)Br

ID: ST097949

Formula: C13H12ClN5

MW: 273.72

LogP: 4.13

LogS: -4.28

Acceptors: 0

Donors: 2

Oil: SOLID

IUPACNAME: 5-(6-chloro-1,2,3,4,9-pentahydro-4aH-carbazolyl)-1H-1,2,3,4-tetraazole

Rotation Bonds: 0

Lipinski: 4

N+O: 5

Chiral Centers: 1

Smiles: c12[nH]c3ccc(cc3c1CCCC2c1nnn[nH]1)Cl

ID: ST097950

Formula: C20H19ClN4O2S

MW: 414.92

LogP: 4.53

LogS: -5.02

Acceptors: 2

Donors: 2

Oil: SOLID

IUPACNAME: N-[(1E)-2-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)-1-azavinyl]-2-[(4-chloroph enyl)methylthio]acetamide

Rotation Bonds: 5

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: n1(c(c(/C=N\NC(=O)CSCc2ccc(cc2)Cl)c(n1)C)O)c1ccccc1

ID: ST097951

Formula: C16H12IN3O

MW: 389.2

LogP: 3.86

LogS: -4.42

Acceptors: 1

Donors: 4

Oil: SOLID

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

Rotation Bonds: 1

Lipinski: 4

N+O: 4

Chiral Centers: 1

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

ID: ST097952

Formula: C16H11Cl2N3O

MW: 332.19

LogP: 3.63

LogS: -4.3

Acceptors: 1

Donors: 4

Oil: SOLID

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

Rotation Bonds: 1

Lipinski: 4

N+O: 4

Chiral Centers: 1

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

ID: ST097953

Formula: C16H12IN3O

MW: 389.2

LogP: 3.83

LogS: -4.41

Acceptors: 1

Donors: 4

Oil: SOLID

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

Rotation Bonds: 1

Lipinski: 4

N+O: 4

Chiral Centers: 1

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

ID: ST097954

Formula: C16H11Cl2N3O

MW: 332.19

LogP: 3.57

LogS: -4.29

Acceptors: 1

Donors: 4

Oil: SOLID

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

Rotation Bonds: 1

Lipinski: 4

N+O: 4

Chiral Centers: 1

Smiles: C1(=C(Oc2c(C1c1c(cc(cc1)Cl)Cl)ccc(N)c2)N)C#N

ID: ST097955

Formula: C23H20N2O4

MW: 388.42

LogP: 4.29

LogS: -5

Acceptors: 4

Donors: 2

Oil: SOLID

IUPACNAME: 3-amino-1-(3,4,5-trimethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile

Rotation Bonds: 2

Lipinski: 4

N+O: 6

Chiral Centers: 1

Smiles: C=1(C(c2c3c(cccc3)ccc2OC1N)c1cc(OC)c(c(c1)OC)OC)C#N

ID: ST097956

Formula: C17H15N5O2

MW: 321.34

LogP: 1.83

LogS: -3.82

Acceptors: 2

Donors: 2

Oil: SOLID

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

Rotation Bonds: 2

Lipinski: 4

N+O: 7

Chiral Centers: 0

Smiles: n1(c(c(/C=N\NC(=O)c2ccncc2)c(n1)C)O)c1ccccc1

ID: ST097957

Formula: C18H16N4O2

MW: 320.35

LogP: 2.74

LogS: -4.11

Acceptors: 2

Donors: 2

Oil: SOLID

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

Rotation Bonds: 1

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: N1(N=C(C)C(/C1=O)=C/NNC(=O)c1ccccc1)c1ccccc1

ID: ST097958

Formula: C14H12ClN3O2

MW: 289.72

LogP: 1.89

LogS: -3.72

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1E)-2-(5-chloro-2-methoxyphenyl)-1-azavinyl]-3-pyridylcarboxamide

Rotation Bonds: 4

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: C(c1cnccc1)(N\N=C\c1c(ccc(c1)Cl)OC)=O

ID: ST097959

Formula: C28H22Cl2N2O3

MW: 505.4

LogP: 8.09

LogS: -6.62

Acceptors: 3

Donors: 1

Oil: SOLID

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

Rotation Bonds: 5

Lipinski: 2

N+O: 5

Chiral Centers: 0

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

ID: ST097960

Formula: C16H15BrN2O2

MW: 347.21

LogP: 4.46

LogS: -4.6

Acceptors: 2

Donors: 1

Oil: SOLID

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

Rotation Bonds: 3

Lipinski: 4

N+O: 4

Chiral Centers: 0

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

ID: ST097961

Formula: C16H14N4S

MW: 294.38

LogP: 2.65

LogS: -3.97

Acceptors: 0

Donors: 2

Oil: SOLID

IUPACNAME: (2E)-2-[imino(phenylmethylthio)methyl]-3-(phenylamino)-3-azaprop-2-enenitrile

Rotation Bonds: 3

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: C(/C(SCc1ccccc1)=N)(=N\Nc1ccccc1)C#N

ID: ST097962

Formula: C17H17N3O5

MW: 343.34

LogP: 3.34

LogS: -4.37

Acceptors: 5

Donors: 1

Oil: SOLID

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

Rotation Bonds: 6

Lipinski: 4

N+O: 8

Chiral Centers: 0

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

ID: ST097963

Formula: C20H14N2O

MW: 298.34

LogP: 4.52

LogS: -4.74

Acceptors: 1

Donors: 2

Oil: SOLID

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

Rotation Bonds: 0

Lipinski: 4

N+O: 3

Chiral Centers: 1

Smiles: C1(=C(Oc2c(C1c1ccccc1)c1c(cc2)cccc1)N)C#N

ID: ST097964

Formula: C16H15BrN2O4

MW: 379.21

LogP: 3.21

LogS: -4.2

Acceptors: 4

Donors: 2

Oil: SOLID

IUPACNAME: N-[(1Z)-2-(2,5-dimethoxyphenyl)-1-azavinyl](5-bromo-2-hydroxyphenyl)carboxamid e

Rotation Bonds: 6

Lipinski: 4

N+O: 6

Chiral Centers: 0

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

ID: ST097965

Formula: C17H17N3O5

MW: 343.34

LogP: 3.08

LogS: -4.3

Acceptors: 5

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1Z)-2-(2,4-dimethoxyphenyl)-1-azaprop-1-enyl](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)C)=O)cc1)([O-])=O

ID: ST097966

Formula: C22H27N3O3

MW: 381.47

LogP: 4.93

LogS: -5.11

Acceptors: 3

Donors: 2

Oil: SOLID

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

Rotation Bonds: 8

Lipinski: 4

N+O: 6

Chiral Centers: 0

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

ID: ST097967

Formula: C22H27N3O4

MW: 397.47

LogP: 4.33

LogS: -4.86

Acceptors: 4

Donors: 3

Oil: SOLID

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

Rotation Bonds: 8

Lipinski: 4

N+O: 7

Chiral Centers: 0

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

ID: ST097968

Formula: C21H14Br2ClN3O3

MW: 551.62

LogP: 5.35

LogS: -5.25

Acceptors: 3

Donors: 3

Oil: SOLID

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

Rotation Bonds: 4

Lipinski: 3

N+O: 6

Chiral Centers: 0

Smiles: C(c1c(Cl)cccc1)(Nc1ccc(C(N\N=C\c2c(c(Br)cc(c2)Br)O)=O)cc1)=O

ID: ST097969

Formula: C20H14N2O2

MW: 314.34

LogP: 4.02

LogS: -4.48

Acceptors: 2

Donors: 3

Oil: SOLID

IUPACNAME: 2-amino-7-hydroxy-4-naphthyl-4H-chromene-3-carbonitrile

Rotation Bonds: 2

Lipinski: 4

N+O: 4

Chiral Centers: 1

Smiles: C=1(C(c2c3c(cccc3)ccc2)c2ccc(cc2OC1N)O)C#N

ID: ST097970

Formula: C13H14N6O3

MW: 302.29

LogP: 0.18

LogS: -3.13

Acceptors: 3

Donors: 2

Oil: SOLID

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

Rotation Bonds: 2

Lipinski: 4

N+O: 9

Chiral Centers: 0

Smiles: [N+](c1c(N\N=C(\C(N2CCOCC2)=N)C#N)cccc1)([O-])=O

ID: ST097971

Formula: C17H16N4OS

MW: 324.41

LogP: 2.45

LogS: -4.03

Acceptors: 1

Donors: 2

Oil: SOLID

IUPACNAME: (2E)-2-[imino(phenylmethylthio)methyl]-3-[(4-methoxyphenyl)amino]-3-azaprop-2- enenitrile

Rotation Bonds: 3

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: C(/C(SCc1ccccc1)=N)(=N\Nc1ccc(cc1)OC)C#N

ID: ST097972

Formula: C18H25N5O

MW: 327.43

LogP: 3.64

LogS: -4.46

Acceptors: 1

Donors: 2

Oil: SOLID

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

Rotation Bonds: 5

Lipinski: 4

N+O: 6

Chiral Centers: 0

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

ID: ST097973

Formula: C20H13FN2O

MW: 316.33

LogP: 4.64

LogS: -4.79

Acceptors: 1

Donors: 2

Oil: SOLID

IUPACNAME: 3-amino-1-(3-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)c1cc(F)ccc1)C#N

ID: ST097974

Formula: C21H16BrN3O3

MW: 438.28

LogP: 4.48

LogS: -4.83

Acceptors: 3

Donors: 3

Oil: SOLID

IUPACNAME: N-(4-{N-[(1E)-2-(2-hydroxyphenyl)-1-azavinyl]carbamoyl}phenyl)(2-bromophenyl)c arboxamide

Rotation Bonds: 4

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: C(c1c(Br)cccc1)(Nc1ccc(C(N\N=C\c2c(O)cccc2)=O)cc1)=O

ID: ST097975

Formula: C22H28N2O2

MW: 352.48

LogP: 6.81

LogS: -5.69

Acceptors: 2

Donors: 1

Oil: SOLID

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

Rotation Bonds: 10

Lipinski: 3

N+O: 4

Chiral Centers: 0

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

ID: ST097976

Formula: C13H9N5O6

MW: 331.24

LogP: 0.87

LogS: -3.36

Acceptors: 6

Donors: 2

Oil: SOLID

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

Rotation Bonds: 3

Lipinski: 4

N+O: 11

Chiral Centers: 0

Smiles: c1([N+]([O-])=O)cc([N+]([O-])=O)cc(c1O)/C=N\NC(c1cnccc1)=O

ID: ST097977

Formula: C14H11N5O6

MW: 345.27

LogP: 1.62

LogS: -3.66

Acceptors: 6

Donors: 2

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2-hydroxy-3,5-dinitrophenyl)-1-azavinyl](6-methyl(3-pyridyl))carbox amide

Rotation Bonds: 3

Lipinski: 4

N+O: 11

Chiral Centers: 0

Smiles: c1([N+]([O-])=O)cc([N+]([O-])=O)cc(c1O)/C=N\NC(c1cnc(cc1)C)=O

ID: ST097978

Formula: C19H17N3O3

MW: 335.36

LogP: 2.8

LogS: -4.32

Acceptors: 3

Donors: 1

Oil: SOLID

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

Rotation Bonds: 5

Lipinski: 4

N+O: 6

Chiral Centers: 0

Smiles: n1c(C(N\N=C\c2c(c(OC)ccc2)OC)=O)ccc2c1cccc2

ID: ST097979

Formula: C16H13N3O6

MW: 343.3

LogP: 2.12

LogS: -3.8

Acceptors: 6

Donors: 2

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2-hydroxy-5-nitrophenyl)-1-azavinyl]-2H,3H-benzo[3,4-e]1,4-dioxan-6 -ylcarboxamide

Rotation Bonds: 3

Lipinski: 4

N+O: 9

Chiral Centers: 0

Smiles: [N+](c1cc(/C=N\NC(c2cc3OCCOc3cc2)=O)c(cc1)O)([O-])=O

ID: ST097980

Formula: C27H29ClN2O3

MW: 464.99

LogP: 8.35

LogS: -6.6

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1Z)-2-(2-hexyloxyphenyl)-1-azavinyl]{4-[(4-chlorophenyl)methoxy]phenyl}car boxamide

Rotation Bonds: 9

Lipinski: 3

N+O: 5

Chiral Centers: 0

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

ID: ST097981

Formula: C28H23ClN2O3

MW: 470.95

LogP: 7.29

LogS: -6.31

Acceptors: 3

Donors: 1

Oil: SOLID

IUPACNAME: N-{(1Z)-2-[2,4-bis(phenylmethoxy)phenyl]-1-azavinyl}(4-chlorophenyl)carboxamid e

Rotation Bonds: 6

Lipinski: 3

N+O: 5

Chiral Centers: 0

Smiles: C(c1ccc(cc1)Cl)(N\N=C/c1c(cc(cc1)OCc1ccccc1)OCc1ccccc1)=O

ID: ST097982

Formula: C20H23BrN2O2

MW: 403.32

LogP: 6.37

LogS: -5.5

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: N-[(1Z)-2-(2-hexyloxyphenyl)-1-azavinyl](3-bromophenyl)carboxamide

Rotation Bonds: 9

Lipinski: 3

N+O: 4

Chiral Centers: 0

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

ID: ST097983

Formula: C20H24N2O2

MW: 324.42

LogP: 5.78

LogS: -5.21

Acceptors: 2

Donors: 1

Oil: SOLID

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

Rotation Bonds: 7

Lipinski: 4

N+O: 4

Chiral Centers: 0

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

ID: ST097984

Formula: C36H40N2O4

MW: 564.72

LogP: 10.23

LogS: -7.8

Acceptors: 4

Donors: 1

Oil: SOLID

IUPACNAME: N-{(1Z)-2-[2,4-bis(phenylmethoxy)phenyl]-1-azavinyl}(4-octyloxyphenyl)carboxam ide

Rotation Bonds: 13

Lipinski: 2

N+O: 6

Chiral Centers: 0

Smiles: C(c1ccc(cc1)OCCCCCCCC)(N\N=C/c1c(cc(cc1)OCc1ccccc1)OCc1ccccc1)=O

ID: ST097985

Formula: C25H16BrN3O5

MW: 518.32

LogP: 6.61

LogS: -6.02

Acceptors: 5

Donors: 1

Oil: SOLID

IUPACNAME: 1-{(1E)-2-[(3-bromophenyl)carbonylamino]-2-azavinyl}-2-naphthyl 3-nitrobenzoat e

Rotation Bonds: 5

Lipinski: 2

N+O: 8

Chiral Centers: 0

Smiles: [N+](c1cc(C(Oc2c(c3ccccc3cc2)/C=N\NC(c2cc(Br)ccc2)=O)=O)ccc1)([O-])=O

ID: ST097986

Formula: C22H20N2O3

MW: 360.41

LogP: 5.43

LogS: -5.13

Acceptors: 3

Donors: 2

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2-hydroxyphenyl)-1-azavinyl]{4-[(4-methylphenoxy)methyl]phenyl}carb oxamide

Rotation Bonds: 4

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: C(c1ccc(cc1)COc1ccc(cc1)C)(N\N=C\c1c(O)cccc1)=O

ID: ST097987

Formula: C13H9BrClN3O2

MW: 354.59

LogP: 2.28

LogS: -3.75

Acceptors: 2

Donors: 2

Oil: SOLID

IUPACNAME: N-[(1E)-2-(5-chloro-2-hydroxyphenyl)-1-azavinyl](5-bromo(3-pyridyl))carboxamid e

Rotation Bonds: 4

Lipinski: 4

N+O: 5

Chiral Centers: 0

Smiles: c1(C(N\N=C\c2c(ccc(c2)Cl)O)=O)cc(Br)cnc1

ID: ST097988

Formula: C23H18N2O2

MW: 354.41

LogP: 4.78

LogS: -5.05

Acceptors: 2

Donors: 2

Oil: SOLID

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

Rotation Bonds: 4

Lipinski: 4

N+O: 4

Chiral Centers: 0

Smiles: c1(c2c(cccc2)ccc1O)/C=N\NC(Cc1c2c(cccc2)ccc1)=O

ID: ST097989

Formula: C13H8BrN5O6

MW: 410.14

LogP: 1.62

LogS: -3.69

Acceptors: 6

Donors: 2

Oil: SOLID

IUPACNAME: N-[(1E)-2-(2-hydroxy-3,5-dinitrophenyl)-1-azavinyl](5-bromo(3-pyridyl))carboxa mide

Rotation Bonds: 3

Lipinski: 4

N+O: 11

Chiral Centers: 0

Smiles: c1([N+]([O-])=O)cc([N+]([O-])=O)cc(c1O)/C=N\NC(c1cc(Br)cnc1)=O

ID: ST097990

Formula: C21H16BrClN2O2

MW: 443.73

LogP: 6.11

LogS: -5.52

Acceptors: 2

Donors: 1

Oil: SOLID

IUPACNAME: N-((1E)-2-{2-[(4-chlorophenyl)methoxy]phenyl}-1-azavinyl)(3-bromophenyl)carbox amide

Rotation Bonds: 5

Lipinski: 3

N+O: 4

Chiral Centers: 0

Smiles: C(c1cc(Br)ccc1)(N\N=C\c1c(OCc2ccc(cc2)Cl)cccc1)=O

ID: ST097991

Formula: C26H28N2O4

MW: 432.52

LogP: 6.63

LogS: -5.96

Acceptors: 4

Donors: 1

Oil: SOLID

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

Rotation Bonds: 7

Lipinski: 3

N+O: 6

Chiral Centers: 0

Smiles: C(c1ccc(OCc2ccc(cc2)C)cc1)(N\N=C\c1c(cc(cc1)OCC)OCC)=O

ID: ST097992

Formula: C31H28N4O6

MW: 552.59

LogP: 5.63

LogS: -5.85

Acceptors: 6

Donors: 4

Oil: SOLID

IUPACNAME: N-((1E)-2-{5-[(3-{(1E)-2-[(2-methoxyphenyl)carbonylamino]-2-azavinyl}-4-hydrox yphenyl)methyl]-2-hydroxyphenyl}-1-azavinyl)(2-methoxyphenyl)carboxamide

Rotation Bonds: 11

Lipinski: 3

N+O: 10

Chiral Centers: 0

Smiles: c1(C(N\N=C\c2c(ccc(c2)Cc2cc(/C=N\NC(c3c(OC)cccc3)=O)c(cc2)O)O)=O)c(OC)cccc1

ID: ST097993

Formula: C17H17N3O4

MW: 327.34

LogP: 2.15

LogS: -3.66

Acceptors: 4

Donors: 4

Oil: SOLID

IUPACNAME: N-(4-{N-[(1E)-2-(2,4-dihydroxyphenyl)-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)O)O)=O

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Glass Plates


Glass backed TLC Plates.


The support used most often in TLC is the glass plate due to its chemical resistance and the ease of handling the plate.

Thin Layer Chromatography (TLC) is a part of solid-liquid adsorption chromatography, which is a kind of micro scale, fast and simple chromatography developed in recent years and possessed of both column chromatography and paper chromatography’s advantages.

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