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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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