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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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-] |
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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+] |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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-] |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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-] |
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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 |
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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 |
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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-] |
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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 |
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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 |
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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 |
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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-] |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
