Synthetic organic ligands

Cas#: 26615-21-4        Compound CID:  5736

Formula:  C₁₈H₁₈ClNOS        Molecular Weight: 331.86

IUPAC Name: 2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine

SMILES: CN(C)CCOC1=CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl

InChIKey: HDOZVRUNCMBHFH-UHFFFAOYSA-N

InChI: InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3

Cas#: 924377-85-5       

Formula:  C₂₂H₂₅N₃O₂S        Molecular Weight: 395.52

IUPAC Name: 3-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one

SMILES: C1CCC2=C(CC1)SC(=C2)C(=O)N3CCC(CC3)N4C5=CC=CC=C5NC4=O

InChIKey: AXWRAIIIBRLXBP-UHFFFAOYSA-N

InChI: InChI=1S/C22H25N3O2S/c26-21(20-14-15-6-2-1-3-9-19(15)28-20)24-12-10-16(11-13-24)25-18-8-5-4-7-17(18)23-22(25)27/h4-5,7-8,14,16H,1-3,6,9-13H2,(H,23,27)

Cas#: 1034688-30-6       

Formula:  C₂₂H₂₁ClN₄O₄        Molecular Weight: 440.88

IUPAC Name: 4-[4-[5-(5-chloro-6-propan-2-yloxypyridin-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid

SMILES: CC(C)OC1=C(C=C(C=N1)C2=NC(=NO2)C3=C4C=CN(C4=CC=C3)CCCC(=O)O)Cl

InChIKey: NFIGDBFIDKDNIG-UHFFFAOYSA-N

InChI: InChI=1S/C22H21ClN4O4/c1-13(2)30-22-17(23)11-14(12-24-22)21-25-20(26-31-21)16-5-3-6-18-15(16)8-10-27(18)9-4-7-19(28)29/h3,5-6,8,10-13H,4,7,9H2,1-2H3,(H,28,29)

Cas#: 1221277-90-2       

Formula:  C₂₉H₂₈F₃NO₅S₂        Molecular Weight: 591.66

IUPAC Name: 2,4,6-trimethyl-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide

SMILES: CC1=CC(=C(C(=C1)C)S(=O)(=O)N(CC2=CC=C(C=C2)C3=CC(=CC=C3)S(=O)(=O)C)CC4=CC=C(O4)C(F)(F)F)C

InChIKey: PSOXOVKYGWBTPB-UHFFFAOYSA-N

InChI: InChI=1S/C29H28F3NO5S2/c1-19-14-20(2)28(21(3)15-19)40(36,37)33(18-25-12-13-27(38-25)29(30,31)32)17-22-8-10-23(11-9-22)24-6-5-7-26(16-24)39(4,34)35/h5-16H,17-18H2,1-4H3

Cas#: 300833-95-8       

Formula:  C₂₆H₃₀N₂O₅        Molecular Weight: 450.53

IUPAC Name: propyl 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate

SMILES: CCCCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=C(C=C3)C(=O)OCCC)O

InChIKey: MDLUYYGRCGDKGL-UHFFFAOYSA-N

InChI: InChI=1S/C26H30N2O5/c1-3-5-6-9-16-28-21-11-8-7-10-20(21)23(29)22(25(28)31)24(30)27-19-14-12-18(13-15-19)26(32)33-17-4-2/h7-8,10-15,29H,3-6,9,16-17H2,1-2H3,(H,27,30)

Cas#: 199875-69-9        Compound CID:  5282105

Formula:  C₂₈H₄₁NO₃        Molecular Weight: 439.63

IUPAC Name: (5Z,8Z,11Z,14Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]icosa-5,8,11,14-tetraenamide

SMILES: CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCC1=CC(=C(C=C1)O)O

InChIKey: MVVPIAAVGAWJNQ-DOFZRALJSA-N

InChI: InChI=1S/C28H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,15-16,20-21,24,30-31H,2-5,8,11,14,17-19,22-23H2,1H3,(H,29,32)/b7-6-,10-9-,13-12-,16-15-

Cas#: 847925-91-1        Compound CID:  49867930

Formula:  C₂₂H₂₀F₅N₃O₃        Molecular Weight: 469.4

IUPAC Name: 2,2-dimethyl-N-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide

SMILES: CC(C)(C(=O)NCC(C(F)(F)F)(F)F)C(=O)NC1C2=CC=CC=C2C3=CC=CC=C3NC1=O

InChIKey: OJPLJFIFUQPSJR-INIZCTEOSA-N

InChI: InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1

Cas#: 221529-58-4        Compound CID:  9839644

Formula:  C₁₉H₂₃N₃O        Molecular Weight: 309.4

IUPAC Name: N-[4-[(4-propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine

SMILES: CC(C)OC1=CC=C(C=C1)CC2=CC=C(C=C2)NC3=NCCN3

InChIKey: GYYRMJMXXLJZAB-UHFFFAOYSA-N

InChI: InChI=1S/C19H23N3O/c1-14(2)23-18-9-5-16(6-10-18)13-15-3-7-17(8-4-15)22-19-20-11-12-21-19/h3-10,14H,11-13H2,1-2H3,(H2,20,21,22)

Cas#: 81872-10-8 unlabeled        Compound CID:  92400

Formula:  C₂₂H₁₈D₅NO₄S₂        Molecular Weight: 434.58

IUPAC Name: (2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid

SMILES: CC(CSC(=O)C1=CC=CC=C1)C(=O)N2CC(CC2C(=O)O)SC3=CC=CC=C3

InChIKey: IAIDUHCBNLFXEF-MNEFBYGVSA-N

InChI: InChI=1S/C22H23NO4S2/c1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,25,26)/t15-,18+,19+/m1/s1

Cas#: 778270-11-4       

Formula:  C₁₈H₁₃F₃N₄O₂        Molecular Weight: 374.32

IUPAC Name: 3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide

SMILES: C1=CC(=CC(=C1)C(=O)N)C2=CC(=NC=N2)NC3=CC=C(C=C3)OC(F)(F)F

InChIKey: WEVYNIUIFUYDGI-UHFFFAOYSA-N

InChI: InChI=1S/C18H13F3N4O2/c19-18(20,21)27-14-6-4-13(5-7-14)25-16-9-15(23-10-24-16)11-2-1-3-12(8-11)17(22)26/h1-10H,(H2,22,26)(H,23,24,25)

Cas#: 165800-03-3       

Formula:  C₁₆H₂₀FN₃O₄        Molecular Weight: 337.35

IUPAC Name: N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

SMILES: CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F

InChIKey: TYZROVQLWOKYKF-ZDUSSCGKSA-N

InChI: InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1

Cas#: 1001264-89-6       

Formula:  C₂₄H₃₂ClN₅O₂        Molecular Weight: 458

IUPAC Name: (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one

SMILES: CC1CC(C2=C1C(=NC=N2)N3CCN(CC3)C(=O)C(CNC(C)C)C4=CC=C(C=C4)Cl)O

InChIKey: GRZXWCHAXNAUHY-NSISKUIASA-N

InChI: InChI=1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/t16-,19-,20-/m1/s1