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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 48401 | YJ7 | 2 | C16 H15 N5 O3 | InChI=1S/C16H15N5O3/c1-8- 14-15(17-9(2)18-16(14)24- 20-8)21-7-13(22)19-11-6-1 0(23-3)4-5-12(11)21/h4-6H ,7H2,1-3H3,(H,19,22); ANFWBEUANIPNGV-UHFFFAOYSA-N |
COc1cc2NC(=O)CN(c3nc(C)nc4onc(C)c34)c2cc 1; Cc1c2c(nc(nc2on1)C)N3CC(=O)Nc4c3ccc(c 4)OC; COc1ccc2N(CC(=O)Nc2c1)c3nc(C)nc4on c(C)c34 |
4-(3,6-dimethyl[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one |
| 48402 | YJ8 | 1 | C25 H25 Cl I N3 O4 S | InChI=1S/C25H25ClIN3O4S/c 26-19-3-1-2-4-21(19)35(33 ,34)18-13-20(22(31)29-24( 15-28)9-10-24)30(14-18)23 (32)25(11-12-25)16-5-7-17 (27)8-6-16/h1-8,15,18,20, 28H,9-14H2,(H,29,31)/b28- 15+/t18-,20+/m1/s1; UYNFQDPYPNDGRC-OIRADOGLSA-N |
c1ccc(c(c1)S(=O)(=O)[C@@H]2C[C@H](N(C2)C (=O)C3(CC3)c4ccc(cc4)I)C(=O)NC5(CC5)C=N) Cl; O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[ N@H])CC2)N(C(=O)C4(c3ccc(I)cc3)CC4)C5; C lc1ccccc1[S](=O)(=O)[CH]2C[CH](N(C2)C(=O )C3(CC3)c4ccc(I)cc4)C(=O)NC5(CC5)C=N; c1 ccc(c(c1)S(=O)(=O)C2CC(N(C2)C(=O)C3(CC3) c4ccc(cc4)I)C(=O)NC5(CC5)C=N)Cl; Clc1ccc cc1[S](=O)(=O)[C@@H]2C[C@H](N(C2)C(=O)C3 (CC3)c4ccc(I)cc4)C(=O)NC5(CC5)C=N |
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-iodophenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide |
| 48403 | YJ9 | 2 | C26 H25 Cl F3 N3 O4 S | InChI=1S/C26H25ClF3N3O4S/ c27-19-3-1-2-4-21(19)38(3 6,37)18-13-20(22(34)32-24 (15-31)9-10-24)33(14-18)2 3(35)25(11-12-25)16-5-7-1 7(8-6-16)26(28,29)30/h1-8 ,15,18,20,31H,9-14H2,(H,3 2,34)/b31-15+/t18-,20+/m1 /s1; ACNGWBKPMPBISI-UTGIELOBSA-N |
c1ccc(c(c1)S(=O)(=O)C2CC(N(C2)C(=O)C3(CC 3)c4ccc(cc4)C(F)(F)F)C(=O)NC5(CC5)C=N)Cl ; FC(F)(F)c1ccc(cc1)C2(CC2)C(=O)N3C[C@@H ](C[C@H]3C(=O)NC4(CC4)C=N)[S](=O)(=O)c5c cccc5Cl; FC(F)(F)c1ccc(cc1)C2(CC2)C(=O)N 3C[CH](C[CH]3C(=O)NC4(CC4)C=N)[S](=O)(=O )c5ccccc5Cl; c1ccc(c(c1)S(=O)(=O)[C@@H]2 C[C@H](N(C2)C(=O)C3(CC3)c4ccc(cc4)C(F)(F )F)C(=O)NC5(CC5)C=N)Cl; O=S(=O)(c1ccccc1 Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c 3ccc(cc3)C(F)(F)F)CC4)C5 |
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]carbonyl-pyrrolidine-2-carboxamide |
| 48404 | YJA CHEMBL215152 ZINC000016697102 |
2 | C26 H30 F N7 O3 | InChI=1S/C26H30FN7O3/c1-2 -34(10-11-35)9-4-12-37-21 -7-8-22-23(16-21)28-17-29 -26(22)31-24-14-20(32-33- 24)15-25(36)30-19-6-3-5-1 8(27)13-19/h3,5-8,13-14,1 6-17,35H,2,4,9-12,15H2,1H 3,(H,30,36)(H2,28,29,31,3 2,33); QYZOGCMHVIGURT-UHFFFAOYSA-N |
O=C(Nc1cccc(F)c1)Cc4nnc(Nc3ncnc2c3ccc(OC CCN(CC)CCO)c2)c4; CCN(CCCOc1ccc2c(c1)ncn c2Nc3cc(n[nH]3)CC(=O)Nc4cccc(c4)F)CCO; C CN(CCO)CCCOc1ccc2c(Nc3[nH]nc(CC(=O)Nc4cc cc(F)c4)c3)ncnc2c1 |
2-[5-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-3-yl]-N-(3-fluorophenyl)ethanamide |
| 48405 | YJB | 1 | C19 H10 Cl2 N6 O2 | InChI=1S/C19H10Cl2N6O2/c2 0-12-8-15(21)19(22-9-12)2 8-13-3-1-2-10(6-13)17-14- 7-11(18-23-26-27-24-18)4- 5-16(14)25-29-17/h1-9H,(H ,23,24,26,27); HUCBOYYRZGDAFL-UHFFFAOYSA-N |
Clc1cnc(Oc2cccc(c2)c3onc4ccc(cc34)c5[nH] nnn5)c(Cl)c1; c1cc(cc(c1)Oc2c(cc(cn2)Cl) Cl)c3c4cc(ccc4no3)c5[nH]nnn5; Clc1cc(Cl) cnc1Oc1cccc(c1)c1onc2ccc(cc12)c1nnn[NH]1 |
(3P,5M)-3-{3-[(3,5-dichloropyridin-2-yl)oxy]phenyl}-5-(1H-tetrazol-5-yl)-2,1-benzoxazole |
| 48406 | YJC | 0 | C25 H25 Cl2 N3 O4 S | InChI=1S/C25H25Cl2N3O4S/c 26-17-7-5-16(6-8-17)25(11 -12-25)23(32)30-14-18(35( 33,34)21-4-2-1-3-19(21)27 )13-20(30)22(31)29-24(15- 28)9-10-24/h1-8,15,18,20, 28H,9-14H2,(H,29,31)/b28- 15+/t18-,20+/m1/s1; JSCXGRUVBVSETN-OIRADOGLSA-N |
Clc1ccc(cc1)C2(CC2)C(=O)N3C[CH](C[CH]3C( =O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl; c1 ccc(c(c1)S(=O)(=O)C2CC(N(C2)C(=O)C3(CC3) c4ccc(cc4)Cl)C(=O)NC5(CC5)C=N)Cl; [H]/N= C/C1(CC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C3( CC3)c4ccc(cc4)Cl)S(=O)(=O)c5ccccc5Cl; Cl c1ccc(cc1)C2(CC2)C(=O)N3C[C@@H](C[C@H]3C (=O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl; O =S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H]) CC2)N(C(=O)C4(c3ccc(Cl)cc3)CC4)C5 |
(4R)-1-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-4-[(2-chlorophenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-L-prolinamide |
| 48407 | YJD ZINC000082165218 |
2 | C16 H16 N2 O2 | InChI=1S/C16H16N2O2/c1-11 (2)20-16-17-14-5-3-4-6-15 (14)18(16)12-7-9-13(19)10 -8-12/h3-11,19H,1-2H3; IRWOSCQWORJIQP-UHFFFAOYSA-N |
n2c1ccccc1n(c2OC(C)C)c3ccc(O)cc3; CC(C)O c1nc2ccccc2n1c3ccc(O)cc3; CC(C)Oc1nc2ccc cc2n1c3ccc(cc3)O |
4-(2-PROPAN-2-YLOXYBENZIMIDAZOL-1-YL)PHENOL |
| 48408 | YJE | 1 | C11 H12 O4 | InChI=1S/C11H12O4/c1-7(12 )11(2,15)9-5-3-8(4-6-9)10 (13)14/h3-6,15H,1-2H3,(H, 13,14)/t11-/m1/s1; LAVMJCKGWZJDRH-LLVKDONJSA-N |
CC(=O)[C@](C)(c1ccc(cc1)C(=O)O)O; OC(C)( C(C)=O)c1ccc(cc1)C(=O)O; CC(=O)[C](C)(O) c1ccc(cc1)C(O)=O; CC(=O)C(C)(c1ccc(cc1)C (=O)O)O; CC(=O)[C@@](C)(O)c1ccc(cc1)C(O) =O |
4-[(2S)-2-hydroxy-3-oxobutan-2-yl]benzoic acid |
| 48409 | YJF CHEMBL5432419 |
1 | C20 H27 N3 O11 S2 | InChI=1S/C20H27N3O11S2/c2 4-7-10-14(26)13(23-6-12(2 1-22-23)36(31,32)9-4-2-1- 3-5-9)16(28)19(33-10)35-2 0-18(30)17(29)15(27)11(8- 25)34-20/h1-6,10-11,13-20 ,24-30H,7-8H2/t10-,11-,13 +,14+,15-,16-,17+,18-,19+ ,20+/m1/s1; QYZOKSXMSOLNQR-VTOAZQAJSA-N |
c1ccc(cc1)S(=O)(=O)c2cn(nn2)C3C(C(OC(C3O )SC4C(C(C(C(O4)CO)O)O)O)CO)O; OC[CH]1O[C H](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3c c(nn3)[S](=O)(=O)c4ccccc4)[CH](O)[CH](O) [CH]1O; c1ccc(cc1)S(=O)(=O)c2cn(nn2)[C@H ]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H]4[C@ @H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O; OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H] (O)[C@@H]([C@H]2O)n3cc(nn3)[S](=O)(=O)c4 ccccc4)[C@H](O)[C@@H](O)[C@@H]1O |
(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-(phenylsulfonyl)-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-oxane-3,4,5-triol |
| 48410 | YJG CHEMBL4850835 |
4 | C20 H20 Cl N5 O4 S | InChI=1S/C20H20ClN5O4S/c1 -14-5-6-16(25-19(27)13-26 -20(28)17(21)8-10-23-26)1 2-18(14)31(29,30)24-11-7- 15-4-2-3-9-22-15/h2-6,8-1 0,12,24H,7,11,13H2,1H3,(H ,25,27); QSVMDCQPCZEUCR-UHFFFAOYSA-N |
Cc1ccc(NC(=O)CN2N=CC=C(Cl)C2=O)cc1[S](=O )(=O)NCCc3ccccn3; O=C(CN1N=CC=C(Cl)C1=O) Nc1ccc(C)c(c1)S(=O)(=O)NCCc1ccccn1; Cc1c cc(cc1S(=O)(=O)NCCc2ccccn2)NC(=O)CN3C(=O )C(=CC=N3)Cl |
2-(5-chloro-6-oxopyridazin-1(6H)-yl)-N-(4-methyl-3-{[2-(pyridin-2-yl)ethyl]sulfamoyl}phenyl)acetamide |
| 48411 | YJH | 1 | C23 H24 N6 O | InChI=1S/C23H24N6O/c1-3-1 6(15-9-11-29(12-10-15)19- 5-2-6-19)13-17(4-1)22-20- 14-18(23-24-27-28-25-23)7 -8-21(20)26-30-22/h1,3-4, 7-8,13-15,19H,2,5-6,9-12H 2,(H,24,25,27,28); JZWSGCNSEOEUCD-UHFFFAOYSA-N |
c1cc(cc(c1)C2CCN(CC2)C3CCC3)c4c5cc(ccc5n o4)c6[nH]nnn6; C1CC(C1)N2CCC(CC2)c3cccc( c3)c4onc5ccc(cc45)c6[nH]nnn6; c1c(ccc2no c(c12)c1cccc(c1)C1CCN(CC1)C1CCC1)c1nnn[N H]1 |
(3P,5M)-3-[3-(1-cyclobutylpiperidin-4-yl)phenyl]-5-(1H-tetrazol-5-yl)-2,1-benzoxazole |
| 48412 | YJI | 1 | C13 H27 N2 O8 P S | InChI=1S/C13H27N2O8PS/c1- 13(2,9-23-24(20,21)22)11( 18)12(19)15-4-3-10(17)14- 5-7-25-8-6-16/h11,16,18H, 3-9H2,1-2H3,(H,14,17)(H,1 5,19)(H2,20,21,22)/t11-/m 0/s1; IGYAFBQHDWNTQK-NSHDSACASA-N |
CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCCO )O; CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NC CC(=O)NCCSCCO; CC(C)(CO[P](O)(O)=O)[CH]( O)C(=O)NCCC(=O)NCCSCCO; O=C(NCCSCCO)CCNC (=O)C(O)C(C)(C)COP(=O)(O)O; CC(C)(COP(=O )(O)O)[C@H](C(=O)NCCC(=O)NCCSCCO)O |
N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-beta-alaninamide |
| 48413 | YJJ | 10 | C26 H24 Cl N7 O4 | InChI=1S/C26H24ClN7O4/c1- 15-7-16(8-17(10-28)24(15) 36)18-12-34(25-23(18)26(3 7)32(2)14-30-25)13-22(35) 31-20-9-21(29-11-19(20)27 )33-3-5-38-6-4-33/h7-9,11 -12,14,36H,3-6,13H2,1-2H3 ,(H,29,31,35); WWIDJSKICASXQS-UHFFFAOYSA-N |
Cc1cc(cc(c1O)C#N)c2cn(c3c2C(=O)N(C=N3)C) CC(=O)Nc4cc(ncc4Cl)N5CCOCC5; CN1C=Nc2n(C C(=O)Nc3cc(ncc3Cl)N4CCOCC4)cc(c5cc(C)c(O )c(c5)C#N)c2C1=O; N#Cc1cc(cc(C)c1O)c1cn( CC(=O)Nc2cc(ncc2Cl)N2CCOCC2)c2N=CN(C)C(= O)c12 |
N-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-[5-(3-cyano-4-hydroxy-5-methylphenyl)-3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide |
| 48414 | YJK | 8 | C35 H38 Cl2 F N4 O3 | InChI=1S/C35H38Cl2FN4O3/c 36-31-14-10-28(23-32(31)3 7)25-42(20-4-7-26-5-2-1-3 -6-26)21-18-41(19-22-42)3 5(44)40-24-30-13-15-33(45 -30)34(43)39-17-16-27-8-1 1-29(38)12-9-27/h1-3,5-6, 8-15,23H,4,7,16-22,24-25H 2,(H,39,43)(H,40,44); HKQZNXHCKAHUIF-UHFFFAOYSA-N |
Fc1ccc(CCNC(=O)c2oc(CNC(=O)N3CC[N](CCCc4 ccccc4)(CC3)Cc5ccc(Cl)c(Cl)c5)cc2)cc1; c 1ccc(cc1)CCC[N]2(CCN(CC2)C(=O)NCc3ccc(o3 )C(=O)NCCc4ccc(cc4)F)Cc5ccc(c(c5)Cl)Cl |
4-[(3,4-dichlorophenyl)methyl]-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide |
| 48415 | YJM DB03959 |
0 | C6 H13 N O11 S2 | InChI=1S/C6H13NO11S2/c8-4 -2(1-17-20(14,15)16)18-6( 10)3(5(4)9)7-19(11,12)13/ h2-10H,1H2,(H,11,12,13)(H ,14,15,16)/t2-,3-,4-,5-,6 +/m1/s1; DQTRACMFIGDHSN-UKFBFLRUSA-N |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N S(=O)(=O)O)O)O)OS(=O)(=O)O; O[CH]1O[CH]( CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1N[S](O )(=O)=O; C(C1C(C(C(C(O1)O)NS(=O)(=O)O)O) O)OS(=O)(=O)O; O[C@H]1O[C@H](CO[S](O)(=O )=O)[C@@H](O)[C@H](O)[C@H]1N[S](O)(=O)=O ; C1(O)C(NS(O)(=O)=O)C(O)C(C(O1)COS(=O)( O)=O)O |
2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose; 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucose; 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucose; 2-deoxy-6-O-sulfo-2-(sulfoamino)-glucose |
| 48416 | YJN CHEMBL5429278 |
1 | C21 H16 N2 O4 | InChI=1S/C21H16N2O4/c1-13 -10-18(24)19(25)20(27-13) 21(26)23-12-14-6-8-15(9-7 -14)17-5-3-2-4-16(17)11-2 2/h2-10,25H,12H2,1H3,(H,2 3,26); UUYHLQXDQANMMD-UHFFFAOYSA-N |
OC=1C(=O)C=C(C)OC=1C(=O)NCc1ccc(cc1)c1cc ccc1C#N; CC1=CC(=O)C(=C(O1)C(=O)NCc2ccc( cc2)c3ccccc3C#N)O |
N-[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]-3-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxamide |
| 48417 | YJO | 1 | C20 H28 N3 O10 S2 | InChI=1S/C20H28N3O10S2/c2 4-7-10-14(26)13(23-6-12(2 1-22-23)35(31)9-4-2-1-3-5 -9)16(28)19(32-10)34-20-1 8(30)17(29)15(27)11(8-25) 33-20/h1-6,10-11,13-20,24 -31H,7-8H2/q+1/t10-,11-,1 3+,14+,15-,16-,17+,18-,19 +,20+,35-/m1/s1; CNUXDWRJKZUXTP-HFTUCEKPSA-N |
OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]( [CH]2O)n3cc(nn3)[S+](O)c4ccccc4)[CH](O)[ CH](O)[CH]1O; OC[C@H]1O[C@@H](S[C@@H]2O[ C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3) [S@+](O)c4ccccc4)[C@H](O)[C@@H](O)[C@@H] 1O; c1ccc(cc1)[S+](c2cn(nn2)C3C(C(OC(C3O )SC4C(C(C(C(O4)CO)O)O)O)CO)O)O; c1ccc(cc 1)[S@+](c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H ]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@@H]([C @H](O4)CO)O)O)O)CO)O)O |
(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[oxidanyl(phenyl)-$l^{3}-sulfanyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-oxane-3,4,5-triol |
| 48418 | YJQ | 1 | C18 H14 N6 O2 | InChI=1S/C18H14N6O2/c25-1 8(11-1-2-11)19-13-6-3-10( 4-7-13)16-14-9-12(17-20-2 3-24-21-17)5-8-15(14)22-2 6-16/h3-9,11H,1-2H2,(H,19 ,25)(H,20,21,23,24); AXQAWOHSTLOJBL-UHFFFAOYSA-N |
c1cc(ccc1c2c3cc(ccc3no2)c4[nH]nnn4)NC(=O )C5CC5; O=C(Nc1ccc(cc1)c2onc3ccc(cc23)c4 [nH]nnn4)C5CC5; O=C(Nc1ccc(cc1)c1onc2ccc (cc12)c1nnn[NH]1)C1CC1 |
N-{4-[(5P)-5-(1H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl}cyclopropanecarboxamide |
| 48419 | YJR CHEMBL5441050 |
2 | C24 H18 F2 N4 O2 | InChI=1S/C24H18F2N4O2/c1- 15-10-22(31)23(29-30(15)1 8-8-5-9-27-13-18)24(32)28 -14-19-20(25)11-17(12-21( 19)26)16-6-3-2-4-7-16/h2- 13H,14H2,1H3,(H,28,32); QGRKCWFQYSUFHT-UHFFFAOYSA-N |
Fc1cc(cc(F)c1CNC(=O)C1=NN(c2cnccc2)C(C)= CC1=O)c1ccccc1; CC1=CC(=O)C(=NN1c2cccnc2 )C(=O)NCc3c(cc(cc3F)c4ccccc4)F; CC1=CC(= O)C(=NN1c2cccnc2)C(=O)NCc3c(F)cc(cc3F)c4 ccccc4 |
(1M)-N-[(3,5-difluoro[1,1'-biphenyl]-4-yl)methyl]-6-methyl-4-oxo-1-(pyridin-3-yl)-1,4-dihydropyridazine-3-carboxamide |
| 48420 | YJS CHEMBL5279982 |
1 | C26 H25 Cl2 N7 O5 | InChI=1S/C26H25Cl2N7O5/c1 -13-11-40-4-3-35(13)20-7- 19(18(28)8-30-20)32-21(36 )10-34-9-16(22-25(34)31-1 2-33(2)26(22)39)14-5-15(2 4(29)38)23(37)17(27)6-14/ h5-9,12-13,37H,3-4,10-11H 2,1-2H3,(H2,29,38)(H,30,3 2,36)/t13-/m0/s1; NDRFFOKFYGUOKD-ZDUSSCGKSA-N |
CC1COCCN1c2cc(c(cn2)Cl)NC(=O)Cn3cc(c4c3N =CN(C4=O)C)c5cc(c(c(c5)Cl)O)C(=O)N; C[CH ]1COCCN1c2cc(NC(=O)Cn3cc(c4cc(Cl)c(O)c(c 4)C(N)=O)c5C(=O)N(C)C=Nc35)c(Cl)cn2; C[C @H]1COCCN1c2cc(NC(=O)Cn3cc(c4cc(Cl)c(O)c (c4)C(N)=O)c5C(=O)N(C)C=Nc35)c(Cl)cn2; N C(=O)c1cc(cc(Cl)c1O)c1cn(CC(=O)Nc2cc(ncc 2Cl)N2CCOCC2C)c2N=CN(C)C(=O)c12; C[C@H]1 COCCN1c2cc(c(cn2)Cl)NC(=O)Cn3cc(c4c3N=CN (C4=O)C)c5cc(c(c(c5)Cl)O)C(=O)N |
3-chloro-5-{7-[2-({5-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyridin-4-yl}amino)-2-oxoethyl]-3-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-hydroxybenzamide |
| 48421 | YJT | 1 | C14 H12 F2 N2 O5 Ru2 | InChI=1S/C13H10F2N2.CH2O3 .2H2O.2Ru/c14-10-1-5-12(6 -2-10)16-9-17-13-7-3-11(1 5)4-8-13;2-1(3)4;;;;/h1-8 H,9H2;(H2,2,3,4);2*1H2;;/ q-2;;;;2*+3/p-4; MTQUSIMNYQTHAA-UHFFFAOYSA-J |
O[Ru@]12OC(=O)O[Ru@@]1(O)N(CN2c3ccc(F)cc 3)c4ccc(F)cc4; O[Ru]12OC(=O)O[Ru]1(O)N(C N2c3ccc(F)cc3)c4ccc(F)cc4; c1cc(ccc1N2CN ([Ru]3([Ru]2(OC(=O)O3)O)O)c4ccc(cc4)F)F |
6,8-bis(4-fluorophenyl)-1,5-bis(oxidanyl)-2,4-dioxa-6,8-diaza-1$l^{4},5$l^{4}-diruthenabicyclo[3.3.0]octan-3-one |
| 48422 | YJU CHEMBL5567457 |
4 | C24 H27 F3 N4 O3 | InChI=1S/C24H27F3N4O3/c1- 23(2,34)17-11-19-15(12-31 (30-19)16-8-6-14(13-32)7- 9-16)10-20(17)29-22(33)18 -4-3-5-21(28-18)24(25,26) 27/h3-5,10-12,14,16,32,34 H,6-9,13H2,1-2H3,(H,29,33 )/t14-,16-; JQMIRXOVVPAXPB-KOMQPUFPSA-N |
CC(C)(O)c1cc2nn(cc2cc1NC(=O)c3cccc(n3)C( F)(F)F)[C@H]4CC[C@H](CO)CC4; FC(F)(F)c1c ccc(n1)C(=O)Nc1cc2cn(nc2cc1C(C)(C)O)C1CC C(CO)CC1; CC(C)(O)c1cc2nn(cc2cc1NC(=O)c3 cccc(n3)C(F)(F)F)[CH]4CC[CH](CO)CC4; CC( C)(c1cc2c(cc1NC(=O)c3cccc(n3)C(F)(F)F)cn (n2)C4CCC(CC4)CO)O |
N-{2-[(1r,4r)-4-(hydroxymethyl)cyclohexyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide |
| 48423 | YJV CHEMBL5288879 |
1 | C15 H13 Cl N4 O2 | InChI=1S/C15H13ClN4O2/c1- 19-6-4-13-10(15(19)22)3-7 -20(13)9-14(21)18-12-2-5- 17-8-11(12)16/h2-8H,9H2,1 H3,(H,17,18,21); HIQOPYVKOWIEFP-UHFFFAOYSA-N |
CN1C=Cc2n(CC(=O)Nc3ccncc3Cl)ccc2C1=O; Cl c1cnccc1NC(=O)Cn1ccc2c1C=CN(C)C2=O; CN1C =Cc2c(ccn2CC(=O)Nc3ccncc3Cl)C1=O |
N-(3-chloropyridin-4-yl)-2-(5-methyl-4-oxo-4,5-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)acetamide |
| 48424 | YJW CHEMBL1917723 ZINC000073196871 |
2 | C16 H13 N O3 | InChI=1S/C16H13NO3/c1-10- 15(11-5-3-2-4-6-11)16(17- 20-10)13-8-7-12(18)9-14(1 3)19/h2-9,18-19H,1H3; KARJVPOSIFHKDG-UHFFFAOYSA-N |
Cc1onc(c2ccc(O)cc2O)c1c3ccccc3; Oc3cc(O) c(c1noc(c1c2ccccc2)C)cc3; Cc1c(c(no1)c2c cc(cc2O)O)c3ccccc3 |
4-(5-METHYL-4-PHENYLISOXAZOL-3-YL)BENZENE-1,3-DIOL |
| 48425 | YJX CHEMBL1917724 ZINC000073196872 |
2 | C18 H14 N4 O | InChI=1S/C18H14N4O/c23-18 -12-5-2-1-4-11(12)16-13(6 -3-9-22(16)18)17-20-14-7- 8-19-10-15(14)21-17/h1-2, 4-5,7-8,10H,3,6,9H2,(H,20 ,21); OBSCRMJWHBYWSE-UHFFFAOYSA-N |
O=C2c1ccccc1C=5N2CCCC=5c4nc3ccncc3n4; c1 ccc2c(c1)C3=C(CCCN3C2=O)c4[nH]c5cnccc5n4 ; O=C1N2CCCC(=C2c3ccccc13)c4[nH]c5cnccc5 n4 |
1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydropyrido[2,1-a]isoindol-6(2H)-one |
| 48426 | YJY | 2 | C32 H32 F6 N4 O3 | InChI=1S/C32H32F6N4O3/c1- 17-29(18(2)45-40-17)19-7- 12-26-25(13-19)39-30(42(2 6)22-8-10-24(44-3)11-9-22 )27-5-4-6-28(43)41(27)23- 15-20(31(33,34)35)14-21(1 6-23)32(36,37)38/h7,12-16 ,22,24,27H,4-6,8-11H2,1-3 H3/t22-,24+,27-/m0/s1; YULWSGWLJURFFP-LLGBQNBKSA-N |
CO[C@@H]1CC[C@@H](CC1)n2c(nc3cc(ccc23)c4 c(C)onc4C)[C@@H]5CCCC(=O)N5c6cc(cc(c6)C( F)(F)F)C(F)(F)F; CO[CH]1CC[CH](CC1)n2c(n c3cc(ccc23)c4c(C)onc4C)[CH]5CCCC(=O)N5c6 cc(cc(c6)C(F)(F)F)C(F)(F)F; Cc1c(c(on1)C )c2ccc3c(c2)nc(n3C4CCC(CC4)OC)C5CCCC(=O) N5c6cc(cc(c6)C(F)(F)F)C(F)(F)F; Cc1c(c(o n1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)[C@@H] 5CCCC(=O)N5c6cc(cc(c6)C(F)(F)F)C(F)(F)F; Cc1noc(C)c1c1cc2nc(C3CCCC(=O)N3c3cc(cc( c3)C(F)(F)F)C(F)(F)F)n(C3CCC(OC)CC3)c2cc 1 |
(6S)-1-[3,5-bis(trifluoromethyl)phenyl]-6-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4R)-4-methoxycyclohexyl]-1H-benzimidazol-2-yl}piperidin-2-one |
| 48427 | YJZ | 1 | C24 H26 N4 O5 | InChI=1S/C24H26N4O5/c1-13 (28-12-24(33-23(28)31)9-1 4(10-24)11-25)16-4-3-5-17 -19(21(22(29)30)27-20(16) 17)15-6-7-26-18(8-15)32-2 /h3-8,13-14,27H,9-12,25H2 ,1-2H3,(H,29,30)/t13-,14- ,24-/m0/s1; HDJIGCDFVMJXHP-XACMVJRISA-N |
CC(c1cccc2c1[nH]c(c2c3ccnc(c3)OC)C(=O)O) N4CC5(CC(C5)CN)OC4=O; COc1cc(ccn1)c2c([n H]c3c(cccc23)[CH](C)N4C[C]5(C[CH](CN)C5) OC4=O)C(O)=O; COc1cc(ccn1)c2c([nH]c3c(cc cc23)[C@H](C)N4C[C@@]5(C[C@H](CN)C5)OC4= O)C(O)=O; C[C@@H](c1cccc2c1[nH]c(c2c3ccn c(c3)OC)C(=O)O)N4CC5(CC(C5)CN)OC4=O |
7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(2-methoxypyridin-4-yl)-1~{H}-indole-2-carboxylic acid |
| 48428 | YK0 CHEMBL5562008 |
4 | C24 H21 F3 N4 O3 | InChI=1S/C24H21F3N4O3/c1- 23(2,34)17-11-19-15(12-31 (30-19)16-8-6-14(13-32)7- 9-16)10-20(17)29-22(33)18 -4-3-5-21(28-18)24(25,26) 27/h3-12,32,34H,13H2,1-2H 3,(H,29,33); YTQVSNUZNYHPOL-UHFFFAOYSA-N |
CC(C)(O)c1cc2nn(cc2cc1NC(=O)c3cccc(n3)C( F)(F)F)c4ccc(CO)cc4; CC(C)(c1cc2c(cc1NC( =O)c3cccc(n3)C(F)(F)F)cn(n2)c4ccc(cc4)CO )O; FC(F)(F)c1cccc(n1)C(=O)Nc1cc2cn(nc2c c1C(C)(C)O)c1ccc(CO)cc1 |
N-{2-[4-(hydroxymethyl)phenyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide |
| 48429 | YK1 CHEMBL4878586 |
2 | C23 H22 F4 N6 O2 | InChI=1S/C23H22F4N6O2/c1- 33-7-6-12-9-18(35-2)17(8- 13(12)11-33)30-22-29-10-1 4(20(28)34)21(32-22)31-19 -15(23(25,26)27)4-3-5-16( 19)24/h3-5,8-10H,6-7,11H2 ,1-2H3,(H2,28,34)(H2,29,3 0,31,32); RZLXOEIALAVGKH-UHFFFAOYSA-N |
COc1cc2CCN(C)Cc2cc1Nc3ncc(C(N)=O)c(Nc4c( F)cccc4C(F)(F)F)n3; CN1CCc2cc(c(cc2C1)Nc 3ncc(c(n3)Nc4c(cccc4F)C(F)(F)F)C(=O)N)OC ; FC(F)(F)c1cccc(F)c1Nc1nc(ncc1C(N)=O)Nc 1cc2CN(C)CCc2cc1OC |
4-[2-fluoro-6-(trifluoromethyl)anilino]-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide |
| 48430 | YK2 | 2 | C25 H27 F N8 O S | InChI=1S/C25H27FN8OS/c1-4 -33-9-11-34(12-10-33)23(3 5)17-6-8-21(27-14-17)30-2 4-28-15-18(26)22(31-24)16 -5-7-19-20(13-16)36-25(29 -19)32(2)3/h5-8,13-15H,4, 9-12H2,1-3H3,(H,27,28,30, 31); AWBAKFAKVVKANT-UHFFFAOYSA-N |
CCN1CCN(CC1)C(=O)c2ccc(Nc3ncc(F)c(n3)c4c cc5nc(sc5c4)N(C)C)nc2; CCN1CCN(CC1)C(=O) c2ccc(nc2)Nc3ncc(c(n3)c4ccc5c(c4)sc(n5)N (C)C)F |
[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoranyl-pyrimidin-2-yl]amino]pyridin-3-yl]-(4-ethylpiperazin-1-yl)methanone |
| 48431 | YK3 | 2 | C25 H31 N5 O4 S2 | InChI=1S/C25H31N5O4S2/c1- 8-36(32,33)29-18-11-9-17( 10-12-18)22-21-14(2)15(3) 35-24(21)30-16(4)27-28-23 (30)19(26-22)13-20(31)34- 25(5,6)7/h9-12,19,29H,8,1 3H2,1-7H3/t19-/m0/s1; XORZMCOMRGZMHU-IBGZPJMESA-N |
CCS(=O)(=O)Nc1ccc(cc1)C2=NC(c3nnc(n3-c4c 2c(c(s4)C)C)C)CC(=O)OC(C)(C)C; CC[S](=O) (=O)Nc1ccc(cc1)C2=N[CH](CC(=O)OC(C)(C)C) c3nnc(C)n3c4sc(C)c(C)c24; CCS(=O)(=O)Nc1 ccc(cc1)C2=N[C@H](c3nnc(n3-c4c2c(c(s4)C) C)C)CC(=O)OC(C)(C)C; CC[S](=O)(=O)Nc1ccc (cc1)C2=N[C@@H](CC(=O)OC(C)(C)C)c3nnc(C) n3c4sc(C)c(C)c24; CCS(=O)(=O)Nc1ccc(cc1) C1=NC(CC(=O)OC(C)(C)C)c2nnc(C)n2c2sc(C)c (C)c21 |
tert-butyl [(6S,10P)-4-{4-[(ethanesulfonyl)amino]phenyl}-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate |
| 48432 | YK4 CHEMBL4863492 |
4 | C22 H23 Br N6 O2 | InChI=1S/C22H23BrN6O2/c1- 29-8-7-13-10-19(31-2)18(9 -14(13)12-29)27-22-25-11- 15(20(24)30)21(28-22)26-1 7-6-4-3-5-16(17)23/h3-6,9 -11H,7-8,12H2,1-2H3,(H2,2 4,30)(H2,25,26,27,28); SDKKHBKWXKHEHO-UHFFFAOYSA-N |
COc1cc2CCN(C)Cc2cc1Nc3ncc(C(N)=O)c(Nc4cc ccc4Br)n3; CN1CCc2cc(c(cc2C1)Nc3ncc(c(n3 )Nc4ccccc4Br)C(=O)N)OC; Brc1ccccc1Nc1nc( ncc1C(N)=O)Nc1cc2CN(C)CCc2cc1OC |
4-(2-bromoanilino)-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide |
| 48433 | YK5 | 1 | C24 H26 F N5 O6 S | InChI=1S/C24H26FN5O6S/c1- 12(30-10-15(36-24(30)33)9 -28-23(26)27)16-4-3-5-17- 19(21(22(31)32)29-20(16)1 7)13-6-7-14(18(25)8-13)11 -37(2,34)35/h3-8,12,15,29 H,9-11H2,1-2H3,(H,31,32)( H4,26,27,28)/t12-,15+/m0/ s1; XCNBPRROAQZFCF-SWLSCSKDSA-N |
C[CH](N1C[CH](CNC(N)=N)OC1=O)c2cccc3c2[n H]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4; C[C@H](N1C[C@@H](CNC(N)=N)OC1=O)c2cccc3 c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F )c4; CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS (=O)(=O)C)C(=O)O)N4CC(OC4=O)CNC(=N)N; [H ]/N=C(/N)\NCC1CN(C(=O)O1)[C@@H](C)c2cccc 3c2[nH]c(c3c4ccc(c(c4)F)CS(=O)(=O)C)C(=O )O |
7-[(1~{S})-1-[5-(carbamimidamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid |
| 48434 | YK6 | 1 | C17 H28 O4 | InChI=1S/C17H28O4/c1-12(9 -11-19-13(2)18)6-7-15-17( 5,21-15)10-8-14-16(3,4)20 -14/h9,14-15H,6-8,10-11H2 ,1-5H3/b12-9+/t14-,15+,17 +/m1/s1; JCUWUSJETGUZTN-XAYFXWAJSA-N |
CC(=O)OCC=C(C)CC[CH]1O[C]1(C)CC[CH]2OC2( C)C; CC(=CCOC(=O)C)CCC1C(O1)(C)CCC2C(O2) (C)C; C/C(=C\COC(=O)C)/CC[C@H]1[C@](O1)( C)CC[C@@H]2C(O2)(C)C; CC(=O)OC/C=C(C)/CC [C@@H]1O[C@@]1(C)CC[C@H]2OC2(C)C |
diepoxidized farnesyl acetate; [(~{E})-5-[(2~{S},3~{S})-3-[2-[(2~{R})-3,3-dimethyloxiran-2-yl]ethyl]-3-methyl-oxiran-2-yl]-3-methyl-pent-2-enyl] ethanoate |
| 48435 | YK7 CHEMBL4868487 |
4 | C22 H24 N6 O2 | InChI=1S/C22H24N6O2/c1-28 -9-8-14-11-19(30-2)18(10- 15(14)13-28)26-22-24-12-1 7(20(23)29)21(27-22)25-16 -6-4-3-5-7-16/h3-7,10-12H ,8-9,13H2,1-2H3,(H2,23,29 )(H2,24,25,26,27); GECWYEGIHOUDQU-UHFFFAOYSA-N |
CN1CCc2cc(c(cc2C1)Nc3ncc(c(n3)Nc4ccccc4) C(=O)N)OC; COc1cc2CCN(C)Cc2cc1Nc3ncc(C(N )=O)c(Nc4ccccc4)n3; NC(=O)c1cnc(nc1Nc1cc ccc1)Nc1cc2CN(C)CCc2cc1OC |
4-anilino-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide |
| 48436 | YK8 | 1 | C28 H48 O2 | InChI=1S/C28H48O2/c1-19(2 )8-6-7-15-28(5,30)25-12-1 1-23-22-10-9-20-18-21(29) 13-16-26(20,3)24(22)14-17 -27(23,25)4/h9,19,21-25,2 9-30H,6-8,10-18H2,1-5H3/t 21-,22-,23-,24-,25-,26-,2 7-,28-/m0/s1; SVUJFWOKISPNOQ-VXBMVYAYSA-N |
CC(C)CCCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3 CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ; CC(C)CCCC[C](C)(O)[CH]1CC[CH]2[CH]3CC= C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C; CC(C)C CCC[C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H ]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O; CC(C)CCCCC(C)(C1CCC2C1(CCC3C2CC=C4C3(CC C(C4)O)C)C)O |
20alpha-hydroxy-20-(5-methylhexyl)cholesterol |
| 48437 | YK9 CHEMBL1917725 ZINC000073196873 |
1 | C19 H11 N3 O | InChI=1S/C19H11N3O/c23-18 -12-5-2-1-4-11(12)17-13(1 8)6-3-7-14(17)19-21-15-8- 9-20-10-16(15)22-19/h1-10 H,(H,21,22); MAPDUHHTXROZLC-UHFFFAOYSA-N |
O=C4c3cccc(c2nc1cnccc1n2)c3c5ccccc45; c1 ccc2c(c1)-c3c(cccc3C2=O)c4[nH]c5ccncc5n4 ; O=C1c2ccccc2c3c(cccc13)c4[nH]c5ccncc5n 4 |
4-(1H-IMIDAZO[4,5-C]PYRIDIN-2-YL)FLUOREN-9-ONE |
| 48438 | YKA | 2 | C23 H37 F2 N3 O8 S | InChI=1S/C23H37F2N3O8S/c1 -13(2)11-16(28-21(32)36-2 2(3,4)15-5-8-23(24,25)9-6 -15)19(30)27-17(20(31)37( 33,34)35)12-14-7-10-26-18 (14)29/h10,13-17,20,31H,5 -9,11-12H2,1-4H3,(H,27,30 )(H,28,32)(H,33,34,35)/t1 4-,16-,17-,20+/m0/s1; AFVXFMYQWMALEA-JWWIWJDOSA-N |
CC(C)CC(C(=O)NC(CC1CC=NC1=O)C(O)S(=O)(=O )O)NC(=O)OC(C)(C)C2CCC(CC2)(F)F; CC(C)C[ C@@H](C(=O)N[C@@H](C[C@@H]1CC=NC1=O)C(O) S(=O)(=O)O)NC(=O)OC(C)(C)C2CCC(CC2)(F)F; CC(C)C[C@H](NC(=O)OC(C)(C)C1CCC(F)(F)CC 1)C(=O)N[C@@H](C[C@@H]2CC=NC2=O)[C@H](O) [S](O)(=O)=O; CC(C)C[CH](NC(=O)OC(C)(C)C 1CCC(F)(F)CC1)C(=O)N[CH](C[CH]2CC=NC2=O) [CH](O)[S](O)(=O)=O; O=C1N=CCC1CC(NC(=O) C(CC(C)C)NC(=O)OC(C)(C)C1CCC(F)(F)CC1)C( O)S(=O)(=O)O |
(1R,2S)-2-((S)-2-((((2-(4,4-difluorocyclohexyl)propan-2-yl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid |
| 48439 | YKB ZINC000073196874 |
1 | C23 H19 N5 O2 | InChI=1S/C23H19N5O2/c24-1 9(29)8-9-20(30)28-22-14-5 -2-1-4-13(14)21-15(22)6-3 -7-16(21)23-26-17-10-11-2 5-12-18(17)27-23/h1-7,10- 12,22H,8-9H2,(H2,24,29)(H ,26,27)(H,28,30)/t22-/m1/ s1; ROTVJYWUPWSGIX-JOCHJYFZSA-N |
c1ccc2c(c1)-c3c(cccc3[C@@H]2NC(=O)CCC(=O )N)c4[nH]c5cnccc5n4; c1ccc2c(c1)-c3c(ccc c3C2NC(=O)CCC(=O)N)c4[nH]c5cnccc5n4; NC( =O)CCC(=O)N[CH]1c2ccccc2c3c1cccc3c4[nH]c 5cnccc5n4; NC(=O)CCC(=O)N[C@@H]1c2ccccc2 c3c1cccc3c4[nH]c5cnccc5n4; O=C(N)CCC(=O) NC5c1ccccc1c4c5cccc4c3nc2ccncc2n3 |
N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL]-SUCCINAMIDE |
| 48440 | YKC ZINC000072318452 |
1 | C25 H17 N5 O | InChI=1S/C25H17N5O/c31-25 (15-8-11-26-12-9-15)30-23 -17-5-2-1-4-16(17)22-18(2 3)6-3-7-19(22)24-28-20-10 -13-27-14-21(20)29-24/h1- 14,23H,(H,28,29)(H,30,31) /t23-/m1/s1; NEEVLWIWDHBTEB-HSZRJFAPSA-N |
c1ccc2c(c1)-c3c(cccc3[C@@H]2NC(=O)c4ccnc c4)c5[nH]c6cnccc6n5; O=C(N[CH]1c2ccccc2c 3c1cccc3c4[nH]c5cnccc5n4)c6ccncc6; c1ccc 2c(c1)-c3c(cccc3C2NC(=O)c4ccncc4)c5[nH]c 6cnccc6n5; O=C(N[C@@H]1c2ccccc2c3c1cccc3 c4[nH]c5cnccc5n4)c6ccncc6; O=C(c1ccncc1) NC6c2ccccc2c5c6cccc5c4nc3ccncc3n4 |
N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL-ISONICOTINAMIDE |
| 48441 | YKD | 2 | C23 H37 F2 N3 O8 S | InChI=1S/C23H37F2N3O8S/c1 -13(2)11-16(28-21(32)36-2 2(3,4)15-5-8-23(24,25)9-6 -15)19(30)27-17(20(31)37( 33,34)35)12-14-7-10-26-18 (14)29/h10,13-17,20,31H,5 -9,11-12H2,1-4H3,(H,27,30 )(H,28,32)(H,33,34,35)/t1 4-,16-,17-,20-/m0/s1; AFVXFMYQWMALEA-VERUCKTNSA-N |
CC(C)CC(C(=O)NC(CC1CC=NC1=O)C(O)S(=O)(=O )O)NC(=O)OC(C)(C)C2CCC(CC2)(F)F; CC(C)C[ C@@H](C(=O)N[C@@H](C[C@@H]1CC=NC1=O)C(O) S(=O)(=O)O)NC(=O)OC(C)(C)C2CCC(CC2)(F)F; CC(C)C[C@H](NC(=O)OC(C)(C)C1CCC(F)(F)CC 1)C(=O)N[C@@H](C[C@@H]2CC=NC2=O)[C@@H](O )[S](O)(=O)=O; CC(C)C[CH](NC(=O)OC(C)(C) C1CCC(F)(F)CC1)C(=O)N[CH](C[CH]2CC=NC2=O )[CH](O)[S](O)(=O)=O; O=C1N=CCC1CC(NC(=O )C(CC(C)C)NC(=O)OC(C)(C)C1CCC(F)(F)CC1)C (O)S(=O)(=O)O |
(1S,2S)-2-((S)-2-((((2-(4,4-difluorocyclohexyl)propan-2-yl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid |
| 48442 | YKE ZINC000095920693 |
1 | C29 H19 N5 O | InChI=1S/C29H19N5O/c35-29 (20-8-4-12-23-17(20)11-5- 14-31-23)34-27-19-7-2-1-6 -18(19)26-21(27)9-3-10-22 (26)28-32-24-13-15-30-16- 25(24)33-28/h1-16,22H,(H, 32,33)(H,34,35)/t22-/m1/s 1; YDMHGGAKCRWQBD-JOCHJYFZSA-N |
O=C(NC1=C2C=CC=CC2=C3[CH](C=CC=C13)c4[nH ]c5cnccc5n4)c6cccc7ncccc67; O=C(c2c1cccn c1ccc2)NC=6C5=CC=CC(c4nc3ccncc3n4)C5=C7C =CC=CC=67; c1cc(c2cccnc2c1)C(=O)NC3=C4C= CC=CC4=C5C3=CC=CC5c6[nH]c7cnccc7n6; O=C( NC1=C2C=CC=CC2=C3[C@@H](C=CC=C13)c4[nH]c 5cnccc5n4)c6cccc7ncccc67 |
N-[(4R)-4-(3H-imidazo[4,5-c]pyridin-2-yl)-4H-fluoren-9-yl]quinoline-5-carboxamide |
| 48443 | YKF | 1 | C23 H21 N3 O5 | InChI=1S/C23H21N3O5/c1-16 -13-18(26(15-27)25-23(29) 30-2)11-12-21(16)24-22(28 )17-7-6-10-20(14-17)31-19 -8-4-3-5-9-19/h3-15H,1-2H 3,(H,24,28)(H,25,29); IFPAECUTANEMNN-UHFFFAOYSA-N |
COC(=O)NN(C=O)c1ccc(NC(=O)c2cccc(Oc3cccc c3)c2)c(C)c1; Cc1cc(ccc1NC(=O)c2cccc(c2) Oc3ccccc3)N(C=O)NC(=O)OC; O=C(OC)NN(C=O) c1ccc(NC(=O)c2cc(Oc3ccccc3)ccc2)c(C)c1 |
methyl 2-formyl-2-[3-methyl-4-(3-phenoxybenzamido)phenyl]hydrazine-1-carboxylate |
| 48444 | YKG CHEMBL4519591 ZINC000621485606 |
3 | C11 H10 Br O5 P | InChI=1S/C11H10BrO5P/c1-6 -2-8(12)11-7(5-18(14,15)1 6)4-10(13)17-9(11)3-6/h2- 4H,5H2,1H3,(H2,14,15,16); AVDUOTYJUPESMO-UHFFFAOYSA-N |
Cc1cc2c(c(c1)Br)C(=CC(=O)O2)CP(=O)(O)O; Cc2cc(Br)c1C(CP(=O)(O)O)=CC(=O)Oc1c2; Cc 1cc(Br)c2C(=CC(=O)Oc2c1)C[P](O)(O)=O |
[(5-bromo-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid |
| 48445 | YKH | 1 | C24 H26 N4 O6 | InChI=1S/C24H26N4O6/c1-12 (28-11-24(34-23(28)32)7-1 3(8-24)9-25)15-4-3-5-16-1 8(20(22(30)31)27-19(15)16 )14-6-17(29)21(33-2)26-10 -14/h3-6,10,12-13,27,29H, 7-9,11,25H2,1-2H3,(H,30,3 1)/t12-,13-,24-/m0/s1; QWLRMDNLVJGYPL-ORPWPGRKSA-N |
COc1ncc(cc1O)c2c([nH]c3c(cccc23)[CH](C)N 4C[C]5(C[CH](CN)C5)OC4=O)C(O)=O; COc1ncc (cc1O)c2c([nH]c3c(cccc23)[C@H](C)N4C[C@] 5(C[C@@H](CN)C5)OC4=O)C(O)=O; CC(c1cccc2 c1[nH]c(c2c3cc(c(nc3)OC)O)C(=O)O)N4CC5(C C(C5)CN)OC4=O; C[C@@H](c1cccc2c1[nH]c(c2 c3cc(c(nc3)OC)O)C(=O)O)N4CC5(CC(C5)CN)OC 4=O |
7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(6-methoxy-5-oxidanyl-pyridin-3-yl)-1~{H}-indole-2-carboxylic acid |
| 48446 | YKI CHEMBL1917878 ZINC000072318449 |
1 | C27 H18 N6 O | InChI=1S/C27H18N6O/c34-27 (18-9-13-30-25-17(18)8-12 -29-25)33-24-16-5-2-1-4-1 5(16)23-19(24)6-3-7-20(23 )26-31-21-10-11-28-14-22( 21)32-26/h1-14,24H,(H,29, 30)(H,31,32)(H,33,34)/t24 -/m1/s1; UIRMQSUQFQMQHL-XMMPIXPASA-N |
c1ccc2c(c1)-c3c(cccc3[C@@H]2NC(=O)c4ccnc 5c4cc[nH]5)c6[nH]c7cnccc7n6; O=C(N[C@@H] 1c2ccccc2c3c1cccc3c4[nH]c5cnccc5n4)c6ccn c7[nH]ccc67; c1ccc2c(c1)-c3c(cccc3C2NC(= O)c4ccnc5c4cc[nH]5)c6[nH]c7cnccc7n6; O=C (N[CH]1c2ccccc2c3c1cccc3c4[nH]c5cnccc5n4 )c6ccnc7[nH]ccc67; O=C(c1ccnc2c1ccn2)NC7 c3ccccc3c6c(c4nc5ccncc5n4)cccc67 |
1-H-PYRROLO[2,3-B]PYRIDINE-4-CARBOXYLIC ACID [4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL]-AMIDE |
| 48447 | YKJ ZINC000072318450 |
1 | C25 H18 N6 O | InChI=1S/C25H18N6O/c26-21 -12-14(8-11-28-21)25(32)3 1-23-16-5-2-1-4-15(16)22- 17(23)6-3-7-18(22)24-29-1 9-9-10-27-13-20(19)30-24/ h1-13,23H,(H2,26,28)(H,29 ,30)(H,31,32)/t23-/m1/s1; MLQIPNRXDPWOES-HSZRJFAPSA-N |
Nc1cc(ccn1)C(=O)N[CH]2c3ccccc3c4c2cccc4c 5[nH]c6cnccc6n5; O=C(c1ccnc(N)c1)NC6c2cc ccc2c5c6cccc5c4nc3ccncc3n4; c1ccc2c(c1)- c3c(cccc3C2NC(=O)c4ccnc(c4)N)c5[nH]c6cnc cc6n5; c1ccc2c(c1)-c3c(cccc3[C@@H]2NC(=O )c4ccnc(c4)N)c5[nH]c6cnccc6n5; Nc1cc(ccn 1)C(=O)N[C@@H]2c3ccccc3c4c2cccc4c5[nH]c6 cnccc6n5 |
2-AMINO-N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)--9H-FLUOREN-9-YL]-ISONICOTINAMIDE |
| 48448 | YKK ZINC000005424139 |
1 | C7 H6 O3 | InChI=1S/C7H6O3/c1-4-2-6( 9)7(10)3-5(4)8/h2-3,10H,1 H3; BMBZVGUSOUAIMK-UHFFFAOYSA-N |
CC1=CC(=O)C(=CC1=O)O | 2-methyl-5-oxidanyl-cyclohexa-2,5-diene-1,4-dione |
| 48449 | YKL CHEMBL5410847 |
1 | C46 H59 Cl F N7 O8 S | InChI=1S/C46H59ClFN7O8S/c 1-30-7-12-40(48)46(60-4,2 8-53-15-16-54-17-19-61-25 -35(54)23-53)41-33(13-18- 62-41)22-55-27-45(14-5-6- 31-20-34(47)9-10-37(31)45 )29-63-39-11-8-32(21-38(3 9)55)42(56)50-64(58,26-30 )51-43(57)36-24-52(2)49-4 4(36)59-3/h8-12,20-21,24, 30,33,35,41H,5-7,13-19,22 -23,25-29H2,1-4H3,(H,50,5 1,56,57,58)/b40-12-/t30-, 33-,35-,41+,45-,46+,64-/m 0/s1; ZIQIEGUTYXQCOR-SWIREPECSA-N |
Cn1cc(c(OC)n1)C(=O)NS1(=O)=NC(=O)c2cc3N( CC4(CCCc5cc(Cl)ccc54)COc3cc2)CC2CCOC2C(C N2CC3COCCN3CC2)(OC)C(F)=CCC(C)C1; COc1nn (C)cc1C(=O)N[S]2(=NC(=O)c3ccc4OC[C]5(CCC c6cc(Cl)ccc56)CN(C[CH]7CCO[CH]7[C](CN8CC N9CCOC[CH]9C8)(OC)C(=CC[CH](C)C2)F)c4c3) =O; CC1CC=C(C(C2C(CCO2)CN3CC4(CCCc5c4ccc (c5)Cl)COc6c3cc(cc6)C(=O)N=S(=O)(C1)NC(= O)c7cn(nc7OC)C)(CN8CCN9CCOCC9C8)OC)F; C[ C@H]1C/C=C(/[C@@]([C@H]2[C@@H](CCO2)CN3C [C@@]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(= O)N=S(=O)(C1)NC(=O)c7cn(nc7OC)C)(CN8CCN9 CCOC[C@@H]9C8)OC)\F; COc1nn(C)cc1C(=O)N[ S@]2(=NC(=O)c3ccc4OC[C@]5(CCCc6cc(Cl)ccc 56)CN(C[C@@H]7CCO[C@H]7[C@](CN8CCN9CCOC[ C@@H]9C8)(OC)/C(=C/C[C@H](C)C2)F)c4c3)=O |
N-[(1'S,3aS,5R,15S,17S,19Z,21S,21aR)-6'-chloro-20-fluoro-21-{[(5S,9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]methyl}-21-methoxy-17-methyl-13,15-dioxo-2,3,3',3a,4,4',13,16,17,18,21,21a-dodecahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalen]-15-yl]-3-methoxy-1-methyl-1H-pyrazole-4-carboxamide |
| 48450 | YKM | 2 | C22 H37 F2 N3 O8 S | InChI=1S/C22H37F2N3O8S/c1 -12(2)10-16(27-21(31)35-1 3(3)14-4-7-22(23,24)8-5-1 4)19(29)26-17(20(30)36(32 ,33)34)11-15-6-9-25-18(15 )28/h12-17,20,30H,4-11H2, 1-3H3,(H,25,28)(H,26,29)( H,27,31)(H,32,33,34)/t13- ,15-,16-,17-,20+/m0/s1; YRNJEPAFOLVHMN-GINSCSNVSA-N |
CC(C)C[CH](NC(=O)O[CH](C)C1CCC(F)(F)CC1) C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(= O)=O; CC(C)CC(NC(=O)OC(C)C1CCC(F)(F)CC1) C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O; CC(C) C[C@H](NC(=O)O[C@@H](C)C1CCC(F)(F)CC1)C( =O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O )(=O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O) S(=O)(=O)O)NC(=O)OC(C)C2CCC(CC2)(F)F; C[ C@@H](C1CCC(CC1)(F)F)OC(=O)N[C@@H](CC(C) C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(O)S(=O) (=O)O |
(1R,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)ethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
| 48451 | YKN CHEMBL1923857 ZINC000001862182 |
2 | C13 H9 F2 N3 O S | InChI=1S/C13H9F2N3OS/c1-8 -6-7-16-12(17-8)20-13(14, 15)11-18-9-4-2-3-5-10(9)1 9-11/h2-7H,1H3; VJAIXDQDRKEAAZ-UHFFFAOYSA-N |
Cc1ccnc(n1)SC(c2nc3ccccc3o2)(F)F; FC(F)( Sc1nc(ccn1)C)c2nc3ccccc3o2; Cc1ccnc(SC(F )(F)c2oc3ccccc3n2)n1 |
2-[DIFLUORO-[(4-METHYL-PYRIMIDINYL)-THIO]METHYL]-BENZOXAZOLE |
| 48452 | YKO | 1 | C23 H23 F N4 O5 | InChI=1S/C23H23FN4O5/c1-1 1(28-10-23(33-22(28)32)6- 12(7-23)8-25)14-3-2-4-15- 17(19(21(30)31)27-18(14)1 5)13-5-16(24)20(29)26-9-1 3/h2-5,9,11-12,27H,6-8,10 ,25H2,1H3,(H,26,29)(H,30, 31)/t11-,12-,23-/m0/s1; PWIXGVSRGNKFLQ-RSPIHXBNSA-N |
CC(c1cccc2c1[nH]c(c2C3=CNC(=O)C(=C3)F)C( =O)O)N4CC5(CC(C5)CN)OC4=O; C[C@H](N1C[C@ @]2(C[C@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C( O)=O)c4C5=CNC(=O)C(=C5)F; C[C@@H](c1cccc 2c1[nH]c(c2C3=CNC(=O)C(=C3)F)C(=O)O)N4CC 5(CC(C5)CN)OC4=O; C[CH](N1C[C]2(C[CH](CN )C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4C5=CNC (=O)C(=C5)F |
7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(5-fluoranyl-6-oxidanylidene-1~{H}-pyridin-3-yl)-1~{H}-indole-2-carboxylic acid |
| 48453 | YKP | 2 | C22 H37 F2 N3 O8 S | InChI=1S/C22H37F2N3O8S/c1 -12(2)10-16(27-21(31)35-1 3(3)14-4-7-22(23,24)8-5-1 4)19(29)26-17(20(30)36(32 ,33)34)11-15-6-9-25-18(15 )28/h12-17,20,30H,4-11H2, 1-3H3,(H,25,28)(H,26,29)( H,27,31)(H,32,33,34)/t13- ,15-,16-,17-,20-/m0/s1; YRNJEPAFOLVHMN-ZZKADIETSA-N |
CC(C)C[CH](NC(=O)O[CH](C)C1CCC(F)(F)CC1) C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(= O)=O; CC(C)C[C@H](NC(=O)O[C@@H](C)C1CCC( F)(F)CC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C @@H](O)[S](O)(=O)=O; CC(C)CC(NC(=O)OC(C) C1CCC(F)(F)CC1)C(=O)NC(CC1CCNC1=O)C(O)S( =O)(=O)O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O )S(=O)(=O)O)NC(=O)OC(C)C2CCC(CC2)(F)F; C [C@@H](C1CCC(CC1)(F)F)OC(=O)N[C@@H](CC(C )C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(O)S(=O )(=O)O |
(1S,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)ethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
| 48454 | YKQ CHEMBL4297865 DB15327 ZINC000142081723 |
3 | C26 H26 F N7 O2 | InChI=1S/C26H26FN7O2/c1-3 -23(35)29-17-5-4-6-19(15- 17)36-25-20-9-10-28-24(20 )31-26(32-25)30-18-7-8-22 (21(27)16-18)34-13-11-33( 2)12-14-34/h3-10,15-16H,1 ,11-14H2,2H3,(H,29,35)(H2 ,28,30,31,32); UOFYSRZSLXWIQB-UHFFFAOYSA-N |
CN1CCN(CC1)c2ccc(Nc3nc4[nH]ccc4c(Oc5cccc (NC(=O)C=C)c5)n3)cc2F; CN1CCN(CC1)c2ccc( cc2F)Nc3nc4c(cc[nH]4)c(n3)Oc5cccc(c5)NC( =O)C=C |
Abivertinib; ~{N}-[3-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide |
| 48455 | YKR ZINC000098209643 |
0 | C13 H19 N O5 | InChI=1S/C13H19NO5/c14-10 -11(16)12(9(6-15)19-13(10 )17)18-7-8-4-2-1-3-5-8/h1 -5,9-13,15-17H,6-7,14H2/t 9-,10-,11-,12-,13+/m1/s1; IFOCVXNXLGGVEE-VEGXAWMVSA-N |
c1ccc(cc1)COC2C(OC(C(C2O)N)O)CO; c1ccc(c c1)CO[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O )N)O)CO; OC2C(OCc1ccccc1)C(OC(O)C2N)CO; N[CH]1[CH](O)O[CH](CO)[CH](OCc2ccccc2)[C H]1O; N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O Cc2ccccc2)[C@@H]1O |
2-amino-4-O-benzyl-2-deoxy-alpha-D-glucopyranose; 4-benzyl-alpha-D-glucosamine; 2-amino-4-O-benzyl-2-deoxy-alpha-D-glucose; 2-amino-4-O-benzyl-2-deoxy-D-glucose; 2-amino-4-O-benzyl-2-deoxy-glucose |
| 48456 | YKS | 2 | C28 H41 F2 N3 O8 S | InChI=1S/C28H41F2N3O8S/c1 -17(2)14-21(25(35)32-22(2 6(36)42(38,39)40)16-20-10 -13-31-24(20)34)33-27(37) 41-23(15-18-6-4-3-5-7-18) 19-8-11-28(29,30)12-9-19/ h3-7,17,19-23,26,36H,8-16 H2,1-2H3,(H,31,34)(H,32,3 5)(H,33,37)(H,38,39,40)/t 20-,21-,22-,23-,26+/m0/s1; PDAAZWNVPCMYBL-NRAAZAKSSA-N |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1= O)C(O)S(=O)(=O)O)NC(=O)O[C@@H](Cc2ccccc2 )C3CCC(CC3)(F)F; CC(C)CC(NC(=O)OC(Cc1ccc cc1)C1CCC(F)(F)CC1)C(=O)NC(CC1CCNC1=O)C( O)S(=O)(=O)O; CC(C)C[C@H](NC(=O)O[C@@H]( Cc1ccccc1)C2CCC(F)(F)CC2)C(=O)N[C@@H](C[ C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O; CC(C )C[CH](NC(=O)O[CH](Cc1ccccc1)C2CCC(F)(F) CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S]( O)(=O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O )S(=O)(=O)O)NC(=O)OC(Cc2ccccc2)C3CCC(CC3 )(F)F |
(1R,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)-2-phenylethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
| 48457 | YKT CHEMBL5401256 |
1 | C41 H54 Cl F N4 O7 S | InChI=1S/C41H54ClFN4O7S/c 1-27-6-11-37(43)41(51-3,2 5-45-14-15-46-16-18-52-23 -33(46)22-45)38-31(12-17- 53-38)21-47-24-40(13-4-5- 29-19-32(42)8-9-34(29)40) 26-54-36-10-7-30(20-35(36 )47)39(48)44-55(49,50)28( 27)2/h7-11,19-20,27-28,31 ,33,38H,4-6,12-18,21-26H2 ,1-3H3,(H,44,48)/b37-11-/ t27-,28+,31-,33-,38+,40-, 41-/m0/s1; QEOQESSJCWPPFN-LTZCYWJISA-N |
CO[C]1(CN2CCN3CCOC[CH]3C2)[CH]4OCC[CH]4C N5C[C]6(CCCc7cc(Cl)ccc67)COc8ccc(cc58)C( =O)N[S](=O)(=O)[CH](C)[CH](C)CC=C1F; Clc 1cc2CCCC3(CN4CC5CCOC5C(CN5CC6COCCN6CC5)( OC)C(F)=CCC(C)C(C)S(=O)(=O)NC(=O)c5cc4c( cc5)OC3)c2cc1; C[C@H]1C/C=C(/[C@]([C@H]2 [C@@H](CCO2)CN3C[C@@]4(CCCc5c4ccc(c5)Cl) COc6c3cc(cc6)C(=O)NS(=O)(=O)[C@@H]1C)(CN 7CCN8CCOC[C@@H]8C7)OC)\F; CO[C@]\1(CN2CC N3CCOC[C@@H]3C2)[C@@H]4OCC[C@H]4CN5C[C@@ ]6(CCCc7cc(Cl)ccc67)COc8ccc(cc58)C(=O)N[ S](=O)(=O)[C@H](C)[C@@H](C)C/C=C\1F; CC1 CC=C(C(C2C(CCO2)CN3CC4(CCCc5c4ccc(c5)Cl) COc6c3cc(cc6)C(=O)NS(=O)(=O)C1C)(CN7CCN8 CCOCC8C7)OC)F |
(1'S,3aS,5R,16R,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-{[(5S,9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]methyl}-21-methoxy-16,17-dimethyl-2,3,3',3a,4',16,17,18,21,21a-decahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalene]-13,15,15(4H,14H)-trione |
| 48458 | YKU CHEMBL190270 ZINC000003986698 |
3 | C23 H16 N4 O | InChI=1S/C23H16N4O/c24-16 -17-8-7-11-19(14-17)23(28 )25-22-15-21(18-9-3-1-4-1 0-18)26-27(22)20-12-5-2-6 -13-20/h1-15H,(H,25,28); BKUIZWILNWHFHD-UHFFFAOYSA-N |
N#Cc1cccc(c1)C(=O)Nc1cc(nn1c1ccccc1)c1cc ccc1; O=C(Nc1cc(nn1c2ccccc2)c3ccccc3)c4c ccc(c4)C#N; c1ccc(cc1)c2cc(n(n2)c3ccccc3 )NC(=O)c4cccc(c4)C#N |
3-cyano-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide |
| 48459 | YKV | 2 | C28 H41 F2 N3 O8 S | InChI=1S/C28H41F2N3O8S/c1 -17(2)14-21(25(35)32-22(2 6(36)42(38,39)40)16-20-10 -13-31-24(20)34)33-27(37) 41-23(15-18-6-4-3-5-7-18) 19-8-11-28(29,30)12-9-19/ h3-7,17,19-23,26,36H,8-16 H2,1-2H3,(H,31,34)(H,32,3 5)(H,33,37)(H,38,39,40)/t 20-,21-,22-,23-,26-/m0/s1; PDAAZWNVPCMYBL-KQWWLPFYSA-N |
CC(C)C[C@H](NC(=O)O[C@@H](Cc1ccccc1)C2CC C(F)(F)CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O) [C@@H](O)[S](O)(=O)=O; CC(C)C[C@@H](C(=O )N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O) NC(=O)O[C@@H](Cc2ccccc2)C3CCC(CC3)(F)F; CC(C)CC(NC(=O)OC(Cc1ccccc1)C1CCC(F)(F)CC 1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O; CC( C)C[CH](NC(=O)O[CH](Cc1ccccc1)C2CCC(F)(F )CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S] (O)(=O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C( O)S(=O)(=O)O)NC(=O)OC(Cc2ccccc2)C3CCC(CC 3)(F)F |
(1S,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)-2-phenylethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
| 48460 | YKW ZINC000013010685 |
3 | C18 H20 Cl N7 | InChI=1S/C18H20ClN7/c1-2- 25-9-11-26(12-10-25)18-23 -16-15(20-7-8-21-16)17(24 -18)22-14-5-3-13(19)4-6-1 4/h3-8H,2,9-12H2,1H3,(H,2 1,22,23,24); BZUWWBFNILEVHG-UHFFFAOYSA-N |
CCN1CCN(CC1)c2nc3c(c(n2)Nc4ccc(cc4)Cl)nc cn3; CCN1CCN(CC1)c2nc(Nc3ccc(Cl)cc3)c4nc cnc4n2 |
~{N}-(4-chlorophenyl)-2-(4-ethylpiperazin-1-yl)pteridin-4-amine |
| 48461 | YKX CHEMBL5410775 |
1 | C38 H45 Cl F N5 O7 S | InChI=1S/C38H45ClFN5O7S/c 1-23-7-11-30(40)34(49-3)3 3-26(13-15-51-33)18-45-21 -38(14-5-6-24-16-27(39)9- 10-29(24)38)22-52-32-12-8 -25(17-31(32)45)35(46)42- 53(48,20-23)43-36(47)28-1 9-44(2)41-37(28)50-4/h8-1 2,16-17,19,23,26,33-34H,5 -7,13-15,18,20-22H2,1-4H3 ,(H,42,43,46,47,48)/b30-1 1-/t23-,26-,33+,34-,38-,5 3-/m0/s1; VFFBTCWSTVFCJE-ORYOOTSUSA-N |
CO[C@@H]\1[C@@H]2OCC[C@H]2CN3C[C@@]4(CCC c5cc(Cl)ccc45)COc6ccc(cc36)C(=O)N=[S@@]( =O)(C[C@@H](C)C/C=C\1F)NC(=O)c7cn(C)nc7O C; CC1CC=C(C(C2C(CCO2)CN3CC4(CCCc5c4ccc( c5)Cl)COc6c3cc(cc6)C(=O)N=S(=O)(C1)NC(=O )c7cn(nc7OC)C)OC)F; C[C@H]1C/C=C(/[C@@H] ([C@H]2[C@@H](CCO2)CN3C[C@@]4(CCCc5c4ccc (c5)Cl)COc6c3cc(cc6)C(=O)N=S(=O)(C1)NC(= O)c7cn(nc7OC)C)OC)\F; CO[CH]1[CH]2OCC[CH ]2CN3C[C]4(CCCc5cc(Cl)ccc45)COc6ccc(cc36 )C(=O)N=[S](=O)(C[CH](C)CC=C1F)NC(=O)c7c n(C)nc7OC; Cn1cc(c(OC)n1)C(=O)NS1(=O)=NC (=O)c2cc3N(CC4(CCCc5cc(Cl)ccc54)COc3cc2) CC2CCOC2C(OC)C(F)=CCC(C)C1 |
N-[(1'S,3aS,5R,15S,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-methoxy-17-methyl-13,15-dioxo-2,3,3',3a,4,4',13,16,17,18,21,21a-dodecahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalen]-15-yl]-3-methoxy-1-methyl-1H-pyrazole-4-carboxamide |
| 48462 | YKY | 2 | C21 H28 F N3 O8 S | InChI=1S/C21H28FN3O8S/c1- 12(2)9-16(25-21(29)33-11- 14-5-3-4-6-15(14)22)19(27 )24-17(20(28)34(30,31)32) 10-13-7-8-23-18(13)26/h3- 6,8,12-13,16-17,20,28H,7, 9-11H2,1-2H3,(H,24,27)(H, 25,29)(H,30,31,32)/t13-,1 6-,17-,20+/m0/s1; VAWJCTITNJHIPN-VZYKRBATSA-N |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CC=NC1 =O)C(O)S(=O)(=O)O)NC(=O)OCc2ccccc2F; CC( C)CC(C(=O)NC(CC1CC=NC1=O)C(O)S(=O)(=O)O) NC(=O)OCc2ccccc2F; CC(C)C[CH](NC(=O)OCc1 ccccc1F)C(=O)N[CH](C[CH]2CC=NC2=O)[CH](O )[S](O)(=O)=O; CC(C)C[C@H](NC(=O)OCc1ccc cc1F)C(=O)N[C@@H](C[C@@H]2CC=NC2=O)[C@H] (O)[S](O)(=O)=O; O=C1N=CCC1CC(NC(=O)C(CC (C)C)NC(=O)OCc1ccccc1F)C(O)S(=O)(=O)O |
(1R,2S)-2-((S)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid |
| 48463 | YKZ | 1 | C23 H24 N4 O5 | InChI=1S/C23H24N4O5/c1-12 (27-11-23(32-22(27)31)6-1 3(7-23)8-24)16-3-2-4-17-1 8(14-5-15(28)10-25-9-14)2 0(21(29)30)26-19(16)17/h2 -5,9-10,12-13,26,28H,6-8, 11,24H2,1H3,(H,29,30)/t12 -,13-,23-/m0/s1; SVHSJMJSXMTRQF-XCMOZONUSA-N |
CC(c1cccc2c1[nH]c(c2c3cc(cnc3)O)C(=O)O)N 4CC5(CC(C5)CN)OC4=O; C[C@H](N1C[C@@]2(C[ C@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c 4c5cncc(O)c5; C[C@@H](c1cccc2c1[nH]c(c2c 3cc(cnc3)O)C(=O)O)N4CC5(CC(C5)CN)OC4=O; C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c 3[nH]c(C(O)=O)c4c5cncc(O)c5 |
7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(5-oxidanylpyridin-3-yl)-1~{H}-indole-2-carboxylic acid |
| 48464 | YL0 | 3 | C6 H13 Cl N2 O2 | InChI=1S/C6H13ClN2O2/c7-4 (1-2-8)3-5(9)6(10)11/h4-5 H,1-3,8-9H2,(H,10,11)/t4- ,5+/m1/s1; RARMVOFXKPZWMG-UHNVWZDZSA-N |
C(CN)[C@H](C[C@@H](C(=O)O)N)Cl; ClC(CCN) CC(N)C(=O)O; C(CN)C(CC(C(=O)O)N)Cl; NCC[ CH](Cl)C[CH](N)C(O)=O; NCC[C@@H](Cl)C[C@ H](N)C(O)=O |
(4R)-4-chloro-L-lysine |
| 48465 | YL2 CHEMBL3087937 ZINC000098209644 |
4 | C16 H17 N3 O6 P2 S | InChI=1S/C16H17N3O6P2S/c2 0-26(21,22)16(27(23,24)25 )19-14-12-7-13(28-15(12)1 8-8-17-14)11-5-3-10(4-6-1 1)9-1-2-9/h3-9,16H,1-2H2, (H,17,18,19)(H2,20,21,22) (H2,23,24,25); VIGDNIIDHDWALF-UHFFFAOYSA-N |
O=P(O)(O)C(Nc1ncnc2sc(cc12)c3ccc(cc3)C4C C4)P(=O)(O)O; O[P](O)(=O)C(Nc1ncnc2sc(cc 12)c3ccc(cc3)C4CC4)[P](O)(O)=O; c1cc(ccc 1c2cc3c(ncnc3s2)NC(P(=O)(O)O)P(=O)(O)O)C 4CC4 |
({[6-(4-cyclopropylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methanediyl)bis(phosphonic acid) |
| 48466 | YL3 CHEMBL3299047 ZINC000098209645 |
1 | C14 H14 N3 O3 P S | InChI=1S/C14H14N3O3PS/c1- 9-2-4-10(5-3-9)12-6-11-13 (17-8-21(18,19)20)15-7-16 -14(11)22-12/h2-7H,8H2,1H 3,(H,15,16,17)(H2,18,19,2 0); XFTKJMGEXNVSAO-UHFFFAOYSA-N |
Cc1ccc(cc1)c2sc3ncnc(NC[P](O)(O)=O)c3c2; Cc1ccc(cc1)c2cc3c(ncnc3s2)NCP(=O)(O)O; O=P(O)(O)CNc1ncnc2sc(cc12)c3ccc(cc3)C |
({[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methyl)phosphonic acid |
| 48467 | YL4 | 1 | C22 H20 N3 O4 P S | InChI=1S/C22H20N3O4PS/c1- 13-2-4-14(5-3-13)19-11-17 -20(23-12-24-22(17)31-19) 25-21(30(26,27)28)16-6-7- 18-15(10-16)8-9-29-18/h2- 7,10-12,21H,8-9H2,1H3,(H, 23,24,25)(H2,26,27,28)/t2 1-/m1/s1; ORNKDTLGUAHCGN-OAQYLSRUSA-N |
Cc1ccc(cc1)c2cc3c(ncnc3s2)N[C@@H](c4ccc5 c(c4)CCO5)P(=O)(O)O; Cc1ccc(cc1)c2sc3ncn c(N[CH](c4ccc5OCCc5c4)[P](O)(O)=O)c3c2; Cc1ccc(cc1)c2sc3ncnc(N[C@@H](c4ccc5OCCc5 c4)[P](O)(O)=O)c3c2; c1c(ccc2c1CCO2)C(Nc 3ncnc4sc(cc34)c5ccc(cc5)C)P(O)(O)=O; Cc1 ccc(cc1)c2cc3c(ncnc3s2)NC(c4ccc5c(c4)CCO 5)P(=O)(O)O |
[(R)-(2,3-dihydro-1-benzofuran-5-yl){[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methyl]phosphonic acid |
| 48468 | YL5 CHEMBL4550499 |
3 | C21 H19 F N3 O3 P S | InChI=1S/C21H19FN3O3PS/c1 -13-5-7-15(8-6-13)18-11-1 7-20(23-12-24-21(17)30-18 )25-19(29(26,27)28)10-14- 3-2-4-16(22)9-14/h2-9,11- 12,19H,10H2,1H3,(H,23,24, 25)(H2,26,27,28)/t19-/m1/ s1; ASWGUDOBPNZODI-LJQANCHMSA-N |
Cc1ccc(cc1)c2sc3ncnc(N[C@@H](Cc4cccc(F)c 4)[P](O)(O)=O)c3c2; c1c(cccc1F)CC(P(O)(= O)O)Nc2ncnc3c2cc(s3)c4ccc(cc4)C; Cc1ccc( cc1)c2sc3ncnc(N[CH](Cc4cccc(F)c4)[P](O)( O)=O)c3c2; Cc1ccc(cc1)c2cc3c(ncnc3s2)N[C @@H](Cc4cccc(c4)F)P(=O)(O)O; Cc1ccc(cc1) c2cc3c(ncnc3s2)NC(Cc4cccc(c4)F)P(=O)(O)O |
[(1R)-2-(3-fluorophenyl)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}ethyl]phosphonic acid |
| 48469 | YL6 CHEMBL4515661 |
3 | C21 H18 Cl F N3 O3 P S | InChI=1S/C21H18ClFN3O3PS/ c1-12-5-6-14(9-17(12)22)1 8-10-16-20(24-11-25-21(16 )31-18)26-19(30(27,28)29) 8-13-3-2-4-15(23)7-13/h2- 7,9-11,19H,8H2,1H3,(H,24, 25,26)(H2,27,28,29)/t19-/ m1/s1; ZSPBSSJYWQDARC-LJQANCHMSA-N |
Cc1ccc(cc1Cl)c2cc3c(ncnc3s2)NC(Cc4cccc(c 4)F)P(=O)(O)O; Cc1ccc(cc1Cl)c2sc3ncnc(N[ C@@H](Cc4cccc(F)c4)[P](O)(O)=O)c3c2; c1c (Cl)c(C)ccc1c2cc3c(ncnc3s2)NC(Cc4cc(F)cc c4)P(O)(=O)O; Cc1ccc(cc1Cl)c2cc3c(ncnc3s 2)N[C@@H](Cc4cccc(c4)F)P(=O)(O)O; Cc1ccc (cc1Cl)c2sc3ncnc(N[CH](Cc4cccc(F)c4)[P]( O)(O)=O)c3c2 |
[(1R)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-(3-fluorophenyl)ethyl]phosphonic acid |
| 48470 | YL7 | 2 | C21 H28 F N3 O8 S | InChI=1S/C21H28FN3O8S/c1- 12(2)9-16(25-21(29)33-11- 14-5-3-4-6-15(14)22)19(27 )24-17(20(28)34(30,31)32) 10-13-7-8-23-18(13)26/h3- 6,8,12-13,16-17,20,28H,7, 9-11H2,1-2H3,(H,24,27)(H, 25,29)(H,30,31,32)/t13-,1 6-,17-,20-/m0/s1; VAWJCTITNJHIPN-FDRFZEDHSA-N |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CC=NC1 =O)C(O)S(=O)(=O)O)NC(=O)OCc2ccccc2F; CC( C)C[C@H](NC(=O)OCc1ccccc1F)C(=O)N[C@@H]( C[C@@H]2CC=NC2=O)[C@@H](O)[S](O)(=O)=O; CC(C)CC(C(=O)NC(CC1CC=NC1=O)C(O)S(=O)(=O )O)NC(=O)OCc2ccccc2F; CC(C)C[CH](NC(=O)O Cc1ccccc1F)C(=O)N[CH](C[CH]2CC=NC2=O)[CH ](O)[S](O)(=O)=O; O=C1N=CCC1CC(NC(=O)C(C C(C)C)NC(=O)OCc1ccccc1F)C(O)S(=O)(=O)O |
(1S,2S)-2-((S)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid |
| 48471 | YL8 ZINC000005223887 |
2 | C9 H4 F6 N4 | InChI=1S/C9H4F6N4/c10-8(1 1,12)5-1-4(7-16-18-19-17- 7)2-6(3-5)9(13,14)15/h1-3 H,(H,16,17,18,19); KKJFZIQEWZVVIV-UHFFFAOYSA-N |
c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2n[nH]nn2; FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2n[nH]nn2; FC(F)(F)c1cc(cc(c1)c1n[NH]nn1)C(F)(F)F |
5-[3,5-bis(trifluoromethyl)phenyl]-2H-tetrazole |
| 48472 | YL9 | 1 | C24 H26 F N3 O6 S | InChI=1S/C24H26FN3O6S/c1- 13(28-11-16(8-9-26)34-24( 28)31)17-4-3-5-18-20(22(2 3(29)30)27-21(17)18)14-6- 7-15(19(25)10-14)12-35(2, 32)33/h3-7,10,13,16,27H,8 -9,11-12,26H2,1-2H3,(H,29 ,30)/t13-,16?/m0/s1; UIIWUALQRYLZNH-KNVGNIICSA-N |
C[CH](N1C[CH](CCN)OC1=O)c2cccc3c2[nH]c(C (O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4; C[C@ H](N1C[C@H](CCN)OC1=O)c2cccc3c2[nH]c(C(O )=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4; CC(c1c ccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C (=O)O)N4CC(OC4=O)CCN; C[C@@H](c1cccc2c1[ nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)N 4CC(OC4=O)CCN |
7-[(1~{S})-1-[5-(2-azanylethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid |
| 48473 | YLA | 1 | C20 H28 N7 O10 P | InChI=1S/C20H28N7O10P/c1- 2-7-34-20(31)23-6-4-3-5-1 1(21)19(30)37-38(32,33)35 -8-12-14(28)15(29)18(36-1 2)27-10-26-13-16(22)24-9- 25-17(13)27/h1,9-12,14-15 ,18,28-29H,3-8,21H2,(H,23 ,31)(H,32,33)(H2,22,24,25 )/p-1/t11-,12-,14-,15-,18 -/m1/s1; BXXVGWFYYCXKTG-AJKMGBEJSA-M |
N[CH](CCCCNC(=O)OCC#C)C(=O)O[P](O)(=O)OC [CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc2 3; N[C@H](CCCCNC(=O)OCC#C)C(=O)O[P](O)(= O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3 c(N)ncnc23; O=C(OCC#C)NCCCCC(N)C(=O)OP([ O-])(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O; C#CCOC(=O)NCCCCC(C(=O)OP(=O)(O)OCC1C(C( C(O1)n2cnc3c2ncnc3N)O)O)N; C#CCOC(=O)NCC CC[C@H](C(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@ H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N |
(S)-2-amino-6-(((prop-2-yn-1-yloxy)carbonyl)amino)hexanoic (((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphoric)anhydride |
| 48474 | YLB | 1 | C20 H32 N7 O9 P | InChI=1S/C20H32N7O9P/c1-2 -5-13(28)23-7-4-3-6-11(21 )20(31)36-37(32,33)34-8-1 2-15(29)16(30)19(35-12)27 -10-26-14-17(22)24-9-25-1 8(14)27/h9-12,15-16,19,29 -30H,2-8,21H2,1H3,(H,23,2 8)(H,32,33)(H2,22,24,25)/ p-1/t11-,12-,15-,16-,19-/ m1/s1; OAECZBFMQNITMX-JCQVVMGJSA-M |
O=C(NCCCCC(N)C(=O)OP([O-])(=O)OCC3OC(n2c nc1c(ncnc12)N)C(O)C3O)CCC; CCCC(=O)NCCCC [C@@H](N)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]( [C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; CCCC( =O)NCCCCC(C(=O)OP(=O)(O)OCC1C(C(C(O1)n2c nc3c2ncnc3N)O)O)N; CCCC(=O)NCCCC[CH](N)C (=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1 O)n2cnc3c(N)ncnc23; CCCC(=O)NCCCC[C@H](C (=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H] (O1)n2cnc3c2ncnc3N)O)O)N |
5'-O-({[(2R)-2-amino-6-(butanoylamino)hexanoyl]oxy}phosphinato)adenosine |
| 48475 | YLC | 1 | C20 H30 N7 O9 P | InChI=1S/C20H30N7O9P/c1-2 -5-13(28)23-7-4-3-6-11(21 )20(31)36-37(32,33)34-8-1 2-15(29)16(30)19(35-12)27 -10-26-14-17(22)24-9-25-1 8(14)27/h2,5,9-12,15-16,1 9,29-30H,3-4,6-8,21H2,1H3 ,(H,23,28)(H,32,33)(H2,22 ,24,25)/p-1/b5-2+/t11-,12 -,15-,16-,19-/m1/s1; ILVVVZQSKVIFML-XNGPLBMESA-M |
CC=CC(=O)NCCCC[CH](N)C(=O)O[P](O)(=O)OC[ CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 ; CC=CC(=O)NCCCCC(C(=O)OP(=O)(O)OCC1C(C( C(O1)n2cnc3c2ncnc3N)O)O)N; C\C=C\C(=O)NC CCC[C@@H](N)C(=O)O[P](O)(=O)OC[C@H]1O[C@ H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; O= C(/C=C/C)NCCCCC(N)C(=O)OP([O-])(=O)OCC3O C(n2cnc1c(ncnc12)N)C(O)C3O; C/C=C/C(=O)N CCCC[C@H](C(=O)OP(=O)(O)OC[C@@H]1[C@H]([ C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N |
5'-O-[({(2R)-2-amino-6-[(2E)-but-2-enoylamino]hexanoyl}oxy)phosphinato]adenosine |
| 48476 | YLD ZINC000095594449 |
2 | C21 H30 F N3 O8 S | InChI=1S/C21H30FN3O8S/c1- 12(2)8-16(25-21(29)33-11- 13-4-3-5-15(22)9-13)19(27 )24-17(20(28)34(30,31)32) 10-14-6-7-23-18(14)26/h3- 5,9,12,14,16-17,20,28H,6- 8,10-11H2,1-2H3,(H,23,26) (H,24,27)(H,25,29)(H,30,3 1,32)/t14-,16-,17-,20+/m0 /s1; LNGFVEUFXDACOC-JWWIWJDOSA-N |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O) O)NC(=O)OCc2cccc(c2)F; CC(C)C[CH](NC(=O) OCc1cccc(F)c1)C(=O)N[CH](C[CH]2CCNC2=O)[ CH](O)[S](O)(=O)=O; CC(C)C[C@H](NC(=O)OC c1cccc(F)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O )[C@H](O)[S](O)(=O)=O; CC(C)CC(NC(=O)OCc 1cccc(F)c1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)( =O)O; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1 CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCc2cccc(c2 )F |
(1R,2S)-2-((S)-2-((((3-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
| 48477 | YLE | 2 | C15 H12 N2 O2 | InChI=1S/C15H12N2O2/c18-1 5-14-12(4-6-16-15)11-3-1- 2-10(13(11)17-14)9-5-7-19 -8-9/h1-3,5,7-8,17H,4,6H2 ,(H,16,18); RVVFCLYULJUEDG-UHFFFAOYSA-N |
c1cc2c3c([nH]c2c(c1)c4ccoc4)C(=O)NCC3; O =C1NCCc2c1[nH]c3c2cccc3c4cocc4 |
8-(furan-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one |
| 48478 | YLF CHEMBL5429389 |
1 | C46 H59 Cl F N7 O8 S | InChI=1S/C46H59ClFN7O8S/c 1-30-7-12-40(48)46(60-4,2 8-53-15-16-54-17-19-61-25 -35(54)23-53)41-33(13-18- 62-41)22-55-27-45(14-5-6- 31-20-34(47)9-10-37(31)45 )29-63-39-11-8-32(21-38(3 9)55)42(56)50-64(58,26-30 )51-43(57)36-24-52(2)49-4 4(36)59-3/h8-12,20-21,24, 30,33,35,41H,5-7,13-19,22 -23,25-29H2,1-4H3,(H,50,5 1,56,57,58)/b40-12-/t30-, 33-,35-,41+,45-,46-,64-/m 0/s1; ZIQIEGUTYXQCOR-UCVDBMATSA-N |
Cn1cc(c(OC)n1)C(=O)NS1(=O)=NC(=O)c2cc3N( CC4(CCCc5cc(Cl)ccc54)COc3cc2)CC2CCOC2C(C N2CC3COCCN3CC2)(OC)C(F)=CCC(C)C1; C[C@H] 1C/C=C(/[C@]([C@H]2[C@@H](CCO2)CN3C[C@@] 4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)N=S (=O)(C1)NC(=O)c7cn(nc7OC)C)(CN8CCN9CCOC[ C@@H]9C8)OC)\F; COc1nn(C)cc1C(=O)N[S]2(= NC(=O)c3ccc4OC[C]5(CCCc6cc(Cl)ccc56)CN(C [CH]7CCO[CH]7[C](CN8CCN9CCOC[CH]9C8)(OC) C(=CC[CH](C)C2)F)c4c3)=O; COc1nn(C)cc1C( =O)N[S@]2(=NC(=O)c3ccc4OC[C@]5(CCCc6cc(C l)ccc56)CN(C[C@@H]7CCO[C@H]7[C@@](CN8CCN 9CCOC[C@@H]9C8)(OC)\C(=C\C[C@H](C)C2)F)c 4c3)=O; CC1CC=C(C(C2C(CCO2)CN3CC4(CCCc5c 4ccc(c5)Cl)COc6c3cc(cc6)C(=O)N=S(=O)(C1) NC(=O)c7cn(nc7OC)C)(CN8CCN9CCOCC9C8)OC)F |
N-[(1'S,3aS,5R,15S,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-{[(5S,9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]methyl}-21-methoxy-17-methyl-13,15-dioxo-2,3,3',3a,4,4',13,16,17,18,21,21a-dodecahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalen]-15-yl]-3-methoxy-1-methyl-1H-pyrazole-4-carboxamide |
| 48479 | YLG ZINC000019624605 |
3 | C10 H13 N | InChI=1S/C10H13N/c1-8-10- 5-3-2-4-9(10)6-7-11-8/h2- 5,8,11H,6-7H2,1H3/t8-/m1/ s1; QPILYVQSKNWRDD-MRVPVSSYSA-N |
C[CH]1NCCc2ccccc12; C[C@H]1NCCc2ccccc12; CC1c2ccccc2CCN1; C[C@@H]1c2ccccc2CCN1 |
(1R)-1-methyl-1,2,3,4-tetrahydroisoquinoline |
| 48480 | YLH | 2 | C25 H28 F N3 O6 S | InChI=1S/C25H28FN3O6S/c1- 14(29-12-17(5-4-10-27)35- 25(29)32)18-6-3-7-19-21(2 3(24(30)31)28-22(18)19)15 -8-9-16(20(26)11-15)13-36 (2,33)34/h3,6-9,11,14,17, 28H,4-5,10,12-13,27H2,1-2 H3,(H,30,31)/t14-,17?/m0/ s1; QAHBWVAOQZLFQE-MBIQTGHCSA-N |
C[C@H](N1C[C@@H](CCCN)OC1=O)c2cccc3c2[nH ]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4; CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)( =O)C)C(=O)O)N4CC(OC4=O)CCCN; C[C@@H](c1c ccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C (=O)O)N4CC(OC4=O)CCCN; C[CH](N1C[CH](CCC N)OC1=O)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[ S](C)(=O)=O)c(F)c4 |
7-[(1~{S})-1-[5-(3-azanylpropyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid |
| 48481 | YLI CHEMBL3086472 ZINC000004982757 |
30 | C18 H17 Br N2 O2 S | InChI=1S/C18H17BrN2O2S/c1 9-12-6-4-11(5-7-12)18-15- 3-1-2-14(15)16-10-13(24(2 0,22)23)8-9-17(16)21-18/h 1-2,4-10,14-15,18,21H,3H2 ,(H2,20,22,23)/t14-,15+,1 8+/m0/s1; YNCXHXYZTLIZTO-HDMKZQKVSA-N |
c1cc(ccc1[C@@H]2[C@@H]3CC=C[C@@H]3c4cc(c cc4N2)S(=O)(=O)N)Br; N[S](=O)(=O)c1ccc2N [CH]([CH]3CC=C[CH]3c2c1)c4ccc(Br)cc4; c1 cc(ccc1C2C3CC=CC3c4cc(ccc4N2)S(=O)(=O)N) Br; N[S](=O)(=O)c1ccc2N[C@@H]([C@@H]3CC= C[C@@H]3c2c1)c4ccc(Br)cc4; NS(=O)(=O)c1c cc2NC(C3CC=CC3c2c1)c1ccc(Br)cc1 |
(3aR,4S,9bS)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide |
| 48482 | YLJ ZINC000095594447 |
2 | C21 H30 F N3 O8 S | InChI=1S/C21H30FN3O8S/c1- 12(2)8-16(25-21(29)33-11- 13-4-3-5-15(22)9-13)19(27 )24-17(20(28)34(30,31)32) 10-14-6-7-23-18(14)26/h3- 5,9,12,14,16-17,20,28H,6- 8,10-11H2,1-2H3,(H,23,26) (H,24,27)(H,25,29)(H,30,3 1,32)/t14-,16-,17-,20-/m0 /s1; LNGFVEUFXDACOC-VERUCKTNSA-N |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O) O)NC(=O)OCc2cccc(c2)F; CC(C)C[CH](NC(=O) OCc1cccc(F)c1)C(=O)N[CH](C[CH]2CCNC2=O)[ CH](O)[S](O)(=O)=O; CC(C)C[C@H](NC(=O)OC c1cccc(F)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O )[C@@H](O)[S](O)(=O)=O; CC(C)CC(NC(=O)OC c1cccc(F)c1)C(=O)NC(CC1CCNC1=O)C(O)S(=O) (=O)O; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H] 1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCc2cccc(c 2)F |
(1S,2S)-2-((S)-2-((((3-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
| 48483 | YLK CHEMBL5421600 |
1 | C33 H40 Cl F N2 O6 S | InChI=1S/C33H40ClFN2O6S/c 1-20-6-10-27(35)31(41-3)3 0-24(12-14-42-30)17-37-18 -33(13-4-5-22-15-25(34)8- 9-26(22)33)19-43-29-11-7- 23(16-28(29)37)32(38)36-4 4(39,40)21(20)2/h7-11,15- 16,20-21,24,30-31H,4-6,12 -14,17-19H2,1-3H3,(H,36,3 8)/b27-10-/t20-,21+,24-,3 0+,31-,33-/m0/s1; ILSUSGXGXIBNOR-FBRKDVJZSA-N |
Clc1cc2CCCC3(CN4CC5CCOC5C(OC)C(F)=CCC(C) C(C)S(=O)(=O)NC(=O)c5cc4c(cc5)OC3)c2cc1; C[C@H]1C/C=C(/[C@@H]([C@H]2[C@@H](CCO2) CN3C[C@@]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6 )C(=O)NS(=O)(=O)[C@@H]1C)OC)\F; CC1CC=C( C(C2C(CCO2)CN3CC4(CCCc5c4ccc(c5)Cl)COc6c 3cc(cc6)C(=O)NS(=O)(=O)C1C)OC)F; CO[C@@H ]/1[C@@H]2OCC[C@H]2CN3C[C@@]4(CCCc5cc(Cl )ccc45)COc6ccc(cc36)C(=O)N[S](=O)(=O)[C@ H](C)[C@@H](C)C\C=C/1F; CO[CH]1[CH]2OCC[ CH]2CN3C[C]4(CCCc5cc(Cl)ccc45)COc6ccc(cc 36)C(=O)N[S](=O)(=O)[CH](C)[CH](C)CC=C1F |
(1'S,3aS,5R,16R,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-methoxy-16,17-dimethyl-2,3,3',3a,4',16,17,18,21,21a-decahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-etheno-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalene]-13,15,15(4H,14H)-trione |
| 48484 | YLL | 9 | C7 H14 O6 | InChI=1S/C7H14O6/c8-1-2-3 (9)5(11)7(13)6(12)4(2)10/ h2-13H,1H2/t2-,3-,4-,5+,6 +,7-/m1/s1; QFYQIWDMMSKNFF-NYLBLOMBSA-N |
C(C1C(C(C(C(C1O)O)O)O)O)O; C(C1[C@H]([C@ @H](C([C@H]([C@@H]1O)O)O)O)O)O; OC[CH]1[ CH](O)[CH](O)[CH](O)[CH](O)[CH]1O; OC[C@ @H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[ C@@H]1O; OC1C(C(O)C(O)C(O)C1O)CO |
(1R,2S,3S,4S,5R,6R)-6-(HYDROXYMETHYL)CYCLOHEXANE-1,2,3,4,5-PENTOL |
| 48485 | YLM ZINC000095594640 |
4 | C21 H30 F N3 O8 S | InChI=1S/C21H30FN3O8S/c1- 12(2)9-16(25-21(29)33-11- 13-3-5-15(22)6-4-13)19(27 )24-17(20(28)34(30,31)32) 10-14-7-8-23-18(14)26/h3- 6,12,14,16-17,20,28H,7-11 H2,1-2H3,(H,23,26)(H,24,2 7)(H,25,29)(H,30,31,32)/t 14-,16-,17-,20+/m0/s1; SXLHHGJXSMBQOQ-JWWIWJDOSA-N |
CC(C)C[C@H](NC(=O)OCc1ccc(F)cc1)C(=O)N[C @@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)= O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)( =O)O)NC(=O)OCc2ccc(cc2)F; CC(C)C[C@@H](C (=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O )O)NC(=O)OCc2ccc(cc2)F; CC(C)CC(NC(=O)OC c1ccc(F)cc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O) (=O)O; CC(C)C[CH](NC(=O)OCc1ccc(F)cc1)C( =O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O) =O |
(1R,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
| 48486 | YLN | 2 | C10 H10 B F6 N4 O2 | InChI=1S/C10H10BF6N4O2/c1 -20-7(3-5(18-20)9(12,13)1 4)11(22,23)8-4-6(10(15,16 )17)19-21(8)2/h3-4,22-23H ,1-2H3/q-1; XCHJAGXOPCFIKR-UHFFFAOYSA-N |
Cn1nc(cc1[B-](O)(O)c2cc(nn2C)C(F)(F)F)C( F)(F)F; [B-](c1cc(nn1C)C(F)(F)F)(c2cc(nn 2C)C(F)(F)F)(O)O |
bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-bis(oxidanyl)boranuide |
| 48487 | YLO CHEMBL1738936 ZINC000002058890 |
1 | C24 H24 N2 O2 S | InChI=1S/C24H24N2O2S/c1-1 9-11-13-21(14-12-19)27-16 -15-26-23-10-6-5-9-22(23) 25-24(26)29-18-17-28-20-7 -3-2-4-8-20/h2-14H,15-18H 2,1H3; PNCBJXVNIRRHJP-UHFFFAOYSA-N |
n2c1ccccc1n(c2SCCOc3ccccc3)CCOc4ccc(cc4) C; Cc1ccc(cc1)OCCn2c3ccccc3nc2SCCOc4cccc c4; Cc1ccc(OCCn2c(SCCOc3ccccc3)nc4ccccc2 4)cc1 |
1-[2-(4-METHYLPHENOXY)ETHYL]-2-(2-PHENOXYETHYLSULFANYL)BENZIMIDAZOLE |
| 48488 | YLP | 1 | C19 H30 N7 O9 P | InChI=1S/C19H30N7O9P/c1-2 -12(27)22-6-4-3-5-10(20)1 9(30)35-36(31,32)33-7-11- 14(28)15(29)18(34-11)26-9 -25-13-16(21)23-8-24-17(1 3)26/h8-11,14-15,18,28-29 H,2-7,20H2,1H3,(H,22,27)( H,31,32)(H2,21,23,24)/p-1 /t10-,11+,14+,15+,18+/m0/ s1; DOJLWXPRSAYJFD-MBRXSIFGSA-M |
CCC(=O)NCCCC[C@H](N)C(=O)O[P](O)(=O)OC[C @H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc nc23; CCC(=O)NCCCC[C@@H](C(=O)OP(=O)(O)O C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc nc3N)O)O)N; CCC(=O)NCCCC[CH](N)C(=O)O[P] (O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3 c(N)ncnc23; O=C(NCCCCC(N)C(=O)OP([O-])(= O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CC; CC C(=O)NCCCCC(C(=O)OP(=O)(O)OCC1C(C(C(O1)n 2cnc3c2ncnc3N)O)O)N |
(S)-2-amino-6-propionamidohexanoic(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphoric) anhydride |
| 48489 | YLQ CHEMBL1738937 ZINC000003877300 |
1 | C19 H20 N2 O3 S | InChI=1S/C19H20N2O3S/c1-1 4-6-8-15(9-7-14)24-12-11- 21-17-5-3-2-4-16(17)20-19 (21)25-13-10-18(22)23/h2- 9H,10-13H2,1H3,(H,22,23); KGCGDYADLNUQIH-UHFFFAOYSA-N |
O=C(O)CCSc2nc1ccccc1n2CCOc3ccc(cc3)C; Cc 1ccc(cc1)OCCn2c3ccccc3nc2SCCC(=O)O; Cc1c cc(OCCn2c(SCCC(O)=O)nc3ccccc23)cc1 |
3-[1-[2-(4-METHYLPHENOXY)ETHYL]BENZIMIDAZOL-2-YL]SULFANYLPROPANOIC ACID |
| 48490 | YLR ZINC000004456011 |
10 | C22 H20 N2 O2 S | InChI=1S/C22H20N2O2S/c23- 27(25,26)15-11-12-21-20(1 3-15)17-8-4-10-19(17)22(2 4-21)18-9-3-6-14-5-1-2-7- 16(14)18/h1-9,11-13,17,19 ,22,24H,10H2,(H2,23,25,26 )/t17-,19+,22+/m0/s1; SIZWDJIHABLBSP-LRXVAGHRSA-N |
c1ccc2c(c1)cccc2[C@@H]3[C@@H]4CC=C[C@@H] 4c5cc(ccc5N3)S(=O)(=O)N; N[S](=O)(=O)c1c cc2N[CH]([CH]3CC=C[CH]3c2c1)c4cccc5ccccc 45; N[S](=O)(=O)c1ccc2N[C@@H]([C@@H]3CC= C[C@@H]3c2c1)c4cccc5ccccc45; NS(=O)(=O)c 1ccc2NC(C3CC=CC3c2c1)c1cccc2ccccc21; c1c cc2c(c1)cccc2C3C4CC=CC4c5cc(ccc5N3)S(=O) (=O)N |
(3aR,4S,9bS)-4-(naphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide |
| 48491 | YLS ZINC000095594638 |
4 | C21 H30 F N3 O8 S | InChI=1S/C21H30FN3O8S/c1- 12(2)9-16(25-21(29)33-11- 13-3-5-15(22)6-4-13)19(27 )24-17(20(28)34(30,31)32) 10-14-7-8-23-18(14)26/h3- 6,12,14,16-17,20,28H,7-11 H2,1-2H3,(H,23,26)(H,24,2 7)(H,25,29)(H,30,31,32)/t 14-,16-,17-,20-/m0/s1; SXLHHGJXSMBQOQ-VERUCKTNSA-N |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O) O)NC(=O)OCc2ccc(cc2)F; CC(C)C[C@@H](C(=O )N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)( =O)O)NC(=O)OCc2ccc(cc2)F; CC(C)CC(NC(=O) OCc1ccc(F)cc1)C(=O)NC(CC1CCNC1=O)C(O)S(= O)(=O)O; CC(C)C[CH](NC(=O)OCc1ccc(F)cc1) C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(= O)=O; CC(C)C[C@H](NC(=O)OCc1ccc(F)cc1)C( =O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S]( O)(=O)=O |
(1S,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
| 48492 | YLT CHEMBL5403591 |
1 | C33 H41 Cl N2 O6 S | InChI=1S/C33H41ClN2O6S/c1 -21-6-4-8-30(40-3)31-25(1 3-15-41-31)18-36-19-33(14 -5-7-23-16-26(34)10-11-27 (23)33)20-42-29-12-9-24(1 7-28(29)36)32(37)35-43(38 ,39)22(21)2/h4,8-12,16-17 ,21-22,25,30-31H,5-7,13-1 5,18-20H2,1-3H3,(H,35,37) /b8-4+/t21-,22+,25-,30-,3 1+,33-/m0/s1; LLLAMCJZBPYZRV-WFEBTMLYSA-N |
CC1CC=CC(C2C(CCO2)CN3CC4(CCCc5c4ccc(c5)C l)COc6c3cc(cc6)C(=O)NS(=O)(=O)C1C)OC; C[ C@H]1C/C=C/[C@@H]([C@H]2[C@@H](CCO2)CN3C [C@@]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(= O)NS(=O)(=O)[C@@H]1C)OC; CO[C@H]1/C=C/C[ C@H](C)[C@@H](C)[S](=O)(=O)NC(=O)c2ccc3O C[C@]4(CCCc5cc(Cl)ccc45)CN(C[C@@H]6CCO[C @@H]16)c3c2; Clc1cc2CCCC3(CN4CC5CCOC5C(O C)C=CCC(C)C(C)S(=O)(=O)NC(=O)c5cc4c(cc5) OC3)c2cc1; CO[CH]1C=CC[CH](C)[CH](C)[S]( =O)(=O)NC(=O)c2ccc3OC[C]4(CCCc5cc(Cl)ccc 45)CN(C[CH]6CCO[CH]16)c3c2 |
(1'S,3aS,5R,16R,17S,19E,21S,21aR)-6'-chloro-21-methoxy-16,17-dimethyl-2,3,3',3a,4',16,17,18,21,21a-decahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-etheno-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalene]-13,15,15(4H,14H)-trione |
| 48493 | YLU | 1 | C24 H24 F N7 O | InChI=1S/C24H24FN7O/c1-4- 5-23-29-30-31-32(23)20-10 -17(21-7-6-15(2)8-22(21)2 5)9-18(11-20)24(33)28-14- 19-13-26-16(3)12-27-19/h6 -13H,4-5,14H2,1-3H3,(H,28 ,33); QJONWAZNSSIIHU-UHFFFAOYSA-N |
Cc1ncc(nc1)CNC(=O)c1cc(cc(c1)n1nnnc1CCC) c1ccc(C)cc1F; CCCc1nnnn1c2cc(cc(c2)c3ccc (C)cc3F)C(=O)NCc4cnc(C)cn4; CCCc1nnnn1c2 cc(cc(c2)C(=O)NCc3cnc(cn3)C)c4ccc(cc4F)C |
(1P,5P)-2'-fluoro-4'-methyl-N-[(5-methylpyrazin-2-yl)methyl]-5-(5-propyl-1H-tetrazol-1-yl)[1,1'-biphenyl]-3-carboxamide |
| 48494 | YLV | 2 | C21 H24 F5 N3 O8 S | InChI=1S/C21H24F5N3O8S/c1 -8(2)5-11(29-21(33)37-7-1 0-13(22)15(24)17(26)16(25 )14(10)23)19(31)28-12(20( 32)38(34,35)36)6-9-3-4-27 -18(9)30/h3-4,8-9,11-12,2 0,32H,5-7H2,1-2H3,(H,27,3 0)(H,28,31)(H,29,33)(H,34 ,35,36)/t9-,11-,12-,20+/m 0/s1; VNVWDEQECYLCMA-AYUSFXAWSA-N |
CC(C)CC(C(=O)NC(CC1C=CNC1=O)C(O)S(=O)(=O )O)NC(=O)OCc2c(c(c(c(c2F)F)F)F)F; CC(C)C [C@@H](C(=O)N[C@@H](C[C@@H]1C=CNC1=O)C(O )S(=O)(=O)O)NC(=O)OCc2c(c(c(c(c2F)F)F)F) F; CC(C)C[CH](NC(=O)OCc1c(F)c(F)c(F)c(F) c1F)C(=O)N[CH](C[CH]2C=CNC2=O)[CH](O)[S] (O)(=O)=O; CC(C)C[C@H](NC(=O)OCc1c(F)c(F )c(F)c(F)c1F)C(=O)N[C@@H](C[C@@H]2C=CNC2 =O)[C@H](O)[S](O)(=O)=O; O=C1NC=CC1CC(NC (=O)C(CC(C)C)NC(=O)OCc1c(F)c(F)c(F)c(F)c 1F)C(O)S(=O)(=O)O |
(1R,2S)-1-hydroxy-2-((S)-4-methyl-2-((((perfluorophenyl)methoxy)carbonyl)amino)pentanamido)-3-((R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl)propane-1-sulfonic acid |
| 48495 | YLW ZINC000238580476 |
10 | C6 H2 F2 N2 | InChI=1S/C6H2F2N2/c7-5-1- 4(2-9)6(8)10-3-5/h1,3H; KILHWBMAVSISMG-UHFFFAOYSA-N |
Fc1cnc(F)c(c1)C#N; c1c(cnc(c1C#N)F)F | 2,5-bis(fluoranyl)pyridine-3-carbonitrile |
| 48496 | YLX CHEMBL49 DB00490 ZINC000001530571 |
6 | C21 H31 N5 O2 | InChI=1S/C21H31N5O2/c27-1 8-16-21(6-1-2-7-21)17-19( 28)26(18)11-4-3-10-24-12- 14-25(15-13-24)20-22-8-5- 9-23-20/h5,8-9H,1-4,6-7,1 0-17H2; QWCRAEMEVRGPNT-UHFFFAOYSA-N |
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1nc ccn1; c1cnc(nc1)N2CCN(CC2)CCCCN3C(=O)CC4 (CCCC4)CC3=O; O=C1CC2(CCCC2)CC(=O)N1CCCC N3CCN(CC3)c4ncccn4 |
Buspirone; Buspirone |
| 48497 | YLY ZINC000016052422 |
2 | C22 H35 N8 O9 P | InChI=1S/C22H35N8O9P/c1-1 1-5-7-25-14(11)20(33)26-6 -3-2-4-12(23)22(34)39-40( 35,36)37-8-13-16(31)17(32 )21(38-13)30-10-29-15-18( 24)27-9-28-19(15)30/h9-14 ,16-17,21,25,31-32H,2-8,2 3H2,1H3,(H,26,33)(H,35,36 )(H2,24,27,28)/t11-,12-,1 3+,14+,16+,17-,21-/m1/s1; MLNCIGVKMPQTPJ-CWEHIGOWSA-N |
O=C(NCCCCC(N)C(=O)OP(=O)(O)OCC3OC(n2cnc1 c(ncnc12)N)C(O)C3O)C4NCCC4C; CC1CCNC1C(= O)NCCCCC(C(=O)OP(=O)(O)OCC2C(C(C(O2)n3cn c4c3ncnc4N)O)O)N; C[C@@H]1CCN[C@@H]1C(=O )NCCCC[C@H](C(=O)O[P@](=O)(O)OC[C@H]2[C@ @H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N ; C[C@@H]1CCN[C@@H]1C(=O)NCCCC[C@@H](N)C (=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O )[C@H]2O)n3cnc4c(N)ncnc34; C[CH]1CCN[CH] 1C(=O)NCCCC[CH](N)C(=O)O[P](O)(=O)OC[CH] 2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34 |
(2R)-2-AMINO-6-({[(2S,3R)-3-METHYLPYRROLIDIN-2-YL]CARBONYL}AMINO)HEXANOYL [(2S,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL HYDROGEN (R)-PHOSPHATE |
| 48498 | YLZ | 2 | C8 H12 B F3 N2 O4 | InChI=1S/C8H12BF3N2O4/c1- 14-7(2-6(13-14)8(10,11)12 )9(17)18-4-5(16)3-15/h2,5 ,15-17H,3-4H2,1H3; YSSTVIJJFZPQNG-UHFFFAOYSA-N |
B(c1cc(nn1C)C(F)(F)F)(O)OCC(CO)O; Cn1nc( cc1B(O)OC[CH](O)CO)C(F)(F)F; Cn1nc(cc1B( O)OC[C@H](O)CO)C(F)(F)F; B(c1cc(nn1C)C(F )(F)F)(O)OC[C@@H](CO)O |
[(2~{R})-2,3-bis(oxidanyl)propoxy]-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]borinic acid |
| 48499 | YM0 ZINC000008698500 |
2 | C6 H3 N5 | InChI=1S/C6H3N5/c7-1-4-3- 10-6(9)5(2-8)11-4/h3H,(H2 ,9,10); SVUGJCIZAIHMMN-UHFFFAOYSA-N |
c1c(nc(c(n1)N)C#N)C#N; Nc1ncc(nc1C#N)C#N | 3-azanylpyrazine-2,6-dicarbonitrile |
| 48500 | YM1 | 2 | C21 H24 F5 N3 O8 S | InChI=1S/C21H24F5N3O8S/c1 -8(2)5-11(29-21(33)37-7-1 0-13(22)15(24)17(26)16(25 )14(10)23)19(31)28-12(20( 32)38(34,35)36)6-9-3-4-27 -18(9)30/h3-4,8-9,11-12,2 0,32H,5-7H2,1-2H3,(H,27,3 0)(H,28,31)(H,29,33)(H,34 ,35,36)/t9-,11-,12-,20-/m 0/s1; VNVWDEQECYLCMA-JJDHJZHUSA-N |
CC(C)CC(C(=O)NC(CC1C=CNC1=O)C(O)S(=O)(=O )O)NC(=O)OCc2c(c(c(c(c2F)F)F)F)F; CC(C)C [C@H](NC(=O)OCc1c(F)c(F)c(F)c(F)c1F)C(=O )N[C@@H](C[C@@H]2C=CNC2=O)[C@@H](O)[S](O )(=O)=O; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@ H]1C=CNC1=O)C(O)S(=O)(=O)O)NC(=O)OCc2c(c (c(c(c2F)F)F)F)F; CC(C)C[CH](NC(=O)OCc1c (F)c(F)c(F)c(F)c1F)C(=O)N[CH](C[CH]2C=CN C2=O)[CH](O)[S](O)(=O)=O; O=C1NC=CC1CC(N C(=O)C(CC(C)C)NC(=O)OCc1c(F)c(F)c(F)c(F) c1F)C(O)S(=O)(=O)O |
(1S,2S)-1-hydroxy-2-((S)-4-methyl-2-((((perfluorophenyl)methoxy)carbonyl)amino)pentanamido)-3-((R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl)propane-1-sulfonic acid |
| 48501 | YM2 ZINC000035968648 |
4 | C23 H30 N4 O3 | InChI=1S/C23H30N4O3/c1-3- 30-25-18-20-4-6-22(7-5-20 )29-17-11-19(2)10-14-26-1 5-16-27(23(26)28)21-8-12- 24-13-9-21/h4-9,12-13,18- 19H,3,10-11,14-17H2,1-2H3 /b25-18+/t19-/m0/s1; IRYPPICIQPYQGY-YSRPOPIVSA-N |
CCON=Cc1ccc(cc1)OCCC(C)CCN2CCN(C2=O)c3cc ncc3; CCO/N=C/c1ccc(cc1)OCC[C@@H](C)CCN2 CCN(C2=O)c3ccncc3; CCO\N=C\c1ccc(OCC[C@@ H](C)CCN2CCN(C2=O)c3ccncc3)cc1; CCON=Cc1 ccc(OCC[CH](C)CCN2CCN(C2=O)c3ccncc3)cc1; O=C2N(c1ccncc1)CCN2CCC(CCOc3ccc(\C=N\OC C)cc3)C |
1-[(3S)-5-[4-[(E)-ETHOXYIMINOMETHYL]PHENOXY]-3-METHYL-PENTYL]-3-PYRIDIN-4-YL-IMIDAZOLIDIN-2-ONE |
| 48502 | YM3 ZINC000043079548 |
1 | C14 H19 N5 O3 | InChI=1S/C14H19N5O3/c1-2- 21-14(20)11-6-16-13-10(7- 17-18-13)12(11)19-3-4-22- 9(5-15)8-19/h6-7,9H,2-5,8 ,15H2,1H3,(H,16,17,18)/t9 -/m0/s1; RCMLOOJGYJFCJA-VIFPVBQESA-N |
CCOC(=O)c1cnc2c(c1N3CCOC(C3)CN)cn[nH]2; CCOC(=O)c1cnc2c(c1N3CCO[C@H](C3)CN)cn[nH ]2; CCOC(=O)c1cnc2[nH]ncc2c1N3CCO[C@@H]( CN)C3; O=C(OCC)c1c(c2cnnc2nc1)N3CC(OCC3) CN; CCOC(=O)c1cnc2[nH]ncc2c1N3CCO[CH](CN )C3 |
ETHYL 4-(2-(AMINOMETHYL)MORPHOLINO)-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLATE |
| 48503 | YM4 CHEMBL1236904 ZINC000058661275 |
1 | C26 H31 Br N8 O | InChI=1S/C26H31BrN8O/c1-1 8-15-20(31-36-18)17-33-9- 13-35(14-10-33)24-22(27)1 6-28-26-23(24)29-25(30-26 )19-3-5-21(6-4-19)34-11-7 -32(2)8-12-34/h3-6,15-16H ,7-14,17H2,1-2H3,(H,28,29 ,30); GFLQCBTXTRCREJ-UHFFFAOYSA-N |
Brc4cnc3nc(c2ccc(N1CCN(C)CC1)cc2)nc3c4N6 CCN(Cc5noc(c5)C)CC6; Cc1cc(no1)CN2CCN(CC 2)c3c(cnc4c3[nH]c(n4)c5ccc(cc5)N6CCN(CC6 )C)Br; CN1CCN(CC1)c2ccc(cc2)c3[nH]c4c(nc c(Br)c4N5CCN(CC5)Cc6cc(C)on6)n3 |
6-BROMO-7-{4-[(5-METHYLISOXAZOL-3-YL)METHYL]PIPERAZIN-1-YL}-2-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-IMIDAZO[4,5-B]PYRIDINE |
| 48504 | YM5 ZINC000082155053 |
1 | C18 H21 N5 O2 | InChI=1S/C18H21N5O2/c19-7 -14-9-23(4-5-25-14)18-16- 15(8-20-17(16)21-11-22-18 )13-3-1-2-12(6-13)10-24/h 1-3,6,8,11,14,24H,4-5,7,9 -10,19H2,(H,20,21,22)/t14 -/m0/s1; XYTDDDZEIXYDNO-AWEZNQCLSA-N |
c1cc(cc(c1)c2c[nH]c3c2c(ncn3)N4CCOC(C4)C N)CO; c1cc(cc(c1)c2c[nH]c3c2c(ncn3)N4CCO [C@H](C4)CN)CO; NC[CH]1CN(CCO1)c2ncnc3[n H]cc(c4cccc(CO)c4)c23; n1cnc4c(c1N2CC(OC C2)CN)c(c3cccc(c3)CO)cn4; NC[C@H]1CN(CCO 1)c2ncnc3[nH]cc(c4cccc(CO)c4)c23 |
(3-{4-[(2S)-2-(AMINOMETHYL)MORPHOLIN-4-YL]-7H-PYRROLO[2,3-D]PYRIMIDIN-5-YL}PHENYL)METHANOL |
| 48505 | YM6 ZINC000059127606 |
1 | C14 H16 N6 O | InChI=1S/C14H16N6O/c15-5- 9-7-20(3-4-21-9)14-12-10- 1-2-16-6-11(10)19-13(12)1 7-8-18-14/h1-2,6,8-9H,3-5 ,7,15H2,(H,17,18,19)/t9-/ m1/s1; ZOMFTMSIQWYIQV-SECBINFHSA-N |
NC[C@@H]1CN(CCO1)c2ncnc3[nH]c4cnccc4c23; c1cncc2c1c3c([nH]2)ncnc3N4CCO[C@@H](C4) CN; NC[CH]1CN(CCO1)c2ncnc3[nH]c4cnccc4c2 3; c1cncc2c1c3c([nH]2)ncnc3N4CCOC(C4)CN |
1-[(2R)-4-(9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]methanamine |
| 48506 | YM7 CHEMBL1928689 ZINC000082153556 |
2 | C15 H18 N8 | InChI=1S/C15H18N8/c16-6-1 2-8-20-15(9-18-12)23-14-5 -13(21-10-22-14)19-7-11-1 -3-17-4-2-11/h5,8-11,17H, 1-4,7H2,(H2,19,20,21,22,2 3); LNWARQATROLGJR-UHFFFAOYSA-N |
N#Cc1ncc(nc1)Nc3ncnc(NCC2CCNCC2)c3; c1c( ncnc1Nc2cnc(cn2)C#N)NCC3CCNCC3; N#Cc1cnc (Nc2cc(NCC3CCNCC3)ncn2)cn1 |
5-({6-[(piperidin-4-ylmethyl)amino]pyrimidin-4-yl}amino)pyrazine-2-carbonitrile |
| 48507 | YM8 CHEMBL1928705 ZINC000068207132 |
1 | C19 H19 Cl N6 O | InChI=1S/C19H19ClN6O/c1-1 2(11-26(2)3)27-19-16(8-21 )22-10-18(25-19)24-17-7-1 3-5-4-6-15(20)14(13)9-23- 17/h4-7,9-10,12H,11H2,1-3 H3,(H,23,24,25)/t12-/m1/s 1; SRBJWIBAMIKCMV-GFCCVEGCSA-N |
C[CH](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)c nc1C#N; C[C@H](CN(C)C)Oc1c(ncc(n1)Nc2cc3 cccc(c3cn2)Cl)C#N; Clc2cccc1cc(ncc12)Nc3 nc(OC(CN(C)C)C)c(nc3)C#N; CC(CN(C)C)Oc1c (ncc(n1)Nc2cc3cccc(c3cn2)Cl)C#N; C[C@H]( CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N |
(R)-5-(8-CHLOROISOQUINOLIN-3-YLAMINO)-3-(1-(DIMETHYLAMINO)PROPAN-2-YLOXY)PYRAZINE-2-CARBONITRILE |
| 48508 | YM9 | 3 | C15 H10 Cl F N2 O2 | InChI=1S/C15H10ClFN2O2/c1 -7-2-11(16)9(5-12(7)17)8- 3-10(15(20)21)14-13(4-8)1 8-6-19-14/h2-6H,1H3,(H,18 ,19)(H,20,21); DYYWPYAEACAPSR-UHFFFAOYSA-N |
Cc1cc(Cl)c(cc1F)c2cc3nc[nH]c3c(c2)C(O)=O ; Cc1cc(c(cc1F)c2cc(c3c(c2)nc[nH]3)C(=O) O)Cl; Fc1cc(c2cc3nc[NH]c3c(c2)C(=O)O)c(C l)cc1C |
(5M)-5-(2-chloro-5-fluoro-4-methylphenyl)-1H-benzimidazole-7-carboxylic acid |
| 48509 | YMA DB04229 ZINC000022921413 |
1 | C18 H33 N5 O8 S2 | InChI=1S/C18H33N5O8S2/c24 -14(19-1-7-32)9-22(12-17( 28)29)5-3-21(11-16(26)27) 4-6-23(13-18(30)31)10-15( 25)20-2-8-33/h32-33H,1-13 H2,(H,19,24)(H,20,25)(H,2 6,27)(H,28,29)(H,30,31); MRDWXQKAAKNXSP-UHFFFAOYSA-N |
O=C(NCCS)CN(CCN(CC(=O)O)CCN(CC(=O)NCCS)C C(=O)O)CC(=O)O; C(CS)NC(=O)CN(CCN(CCN(CC (=O)NCCS)CC(=O)O)CC(=O)O)CC(=O)O; OC(=O) CN(CCN(CC(O)=O)CC(=O)NCCS)CCN(CC(O)=O)CC (=O)NCCS |
7,10,13-TRI(CARBOXYMETHYL)-5,15-DIOXO-4,7,10,13,16-PENTAAZA-1,19-DITHIANONADECANE |
| 48510 | YMB | 1 | C26 H29 F N4 O6 S | InChI=1S/C26H29FN4O6S/c1- 14(31-12-18(37-26(31)34)1 1-30-9-17(28)10-30)19-4-3 -5-20-22(24(25(32)33)29-2 3(19)20)15-6-7-16(21(27)8 -15)13-38(2,35)36/h3-8,14 ,17-18,29H,9-13,28H2,1-2H 3,(H,32,33)/t14-,18-/m0/s 1; AELVYVNWNWJKTP-KSSFIOAISA-N |
CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)( =O)C)C(=O)O)N4CC(OC4=O)CN5CC(C5)N; C[CH] (N1C[CH](CN2CC(N)C2)OC1=O)c3cccc4c3[nH]c (C(O)=O)c4c5ccc(C[S](C)(=O)=O)c(F)c5; C[ C@H](N1C[C@H](CN2CC(N)C2)OC1=O)c3cccc4c3 [nH]c(C(O)=O)c4c5ccc(C[S](C)(=O)=O)c(F)c 5; C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F )CS(=O)(=O)C)C(=O)O)N4CC(OC4=O)CN5CC(C5) N |
7-[(1~{S})-1-[5-[(3-azanylazetidin-1-yl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid |
| 48511 | YMC CHEMBL5557454 |
2 | C19 H14 N2 O3 | InChI=1S/C19H14N2O3/c22-1 5-4-1-3-13(11-15)12-7-9-1 4(10-8-12)20-16-5-2-6-17- 18(16)19(23)21-24-17/h1-1 1,20,22H,(H,21,23); YQJXZEDYPMNSBG-UHFFFAOYSA-N |
c1cc(cc(c1)O)c2ccc(cc2)Nc3cccc4c3c(no4)O ; Oc1cccc(c1)c2ccc(Nc3cccc4onc(O)c34)cc2 |
4-[[4-(3-hydroxyphenyl)phenyl]amino]-1,2-benzoxazol-3-ol; 4-[(3'-hydroxy[1,1'-biphenyl]-4-yl)amino]-1,2-benzoxazol-3-ol |
| 48512 | YMD | 2 | C22 H39 N3 O8 S | InChI=1S/C22H39N3O8S/c1-1 3(2)11-16(25-21(29)33-15- 5-8-22(3,4)9-6-15)19(27)2 4-17(20(28)34(30,31)32)12 -14-7-10-23-18(14)26/h13- 17,20,28H,5-12H2,1-4H3,(H ,23,26)(H,24,27)(H,25,29) (H,30,31,32)/t14-,16-,17- ,20+/m0/s1; LGCFVMZACNBZBJ-JWWIWJDOSA-N |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1= O)C(O)S(=O)(=O)O)NC(=O)OC2CCC(CC2)(C)C; CC(C)C[C@H](NC(=O)OC1CCC(C)(C)CC1)C(=O)N [C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O )=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O )(=O)O)NC(=O)OC2CCC(CC2)(C)C; CC(C)CC(NC (=O)OC1CCC(C)(C)CC1)C(=O)NC(CC1CCNC1=O)C (O)S(=O)(=O)O; CC(C)C[CH](NC(=O)OC1CCC(C )(C)CC1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O) [S](O)(=O)=O |
(1R,2S)-2-((S)-2-((((4,4-dimethylcyclohexyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
| 48513 | YME ZINC000002521450 |
2 | C16 H10 Cl N O3 | InChI=1S/C16H10ClNO3/c17- 12-6-3-5-9-11(16(20)21)8- 13(18-15(9)12)10-4-1-2-7- 14(10)19/h1-8,19H,(H,20,2 1); KVFZPSDQSZKXFB-UHFFFAOYSA-N |
O=C(O)c1cc(nc2c(Cl)cccc12)c1ccccc1O; c1c cc(c(c1)c2cc(c3cccc(c3n2)Cl)C(=O)O)O; OC (=O)c1cc(nc2c(Cl)cccc12)c3ccccc3O |
(2P)-8-chloro-2-(2-hydroxyphenyl)quinoline-4-carboxylic acid |
| 48514 | YMF | 1 | C21 H25 N5 O4 | InChI=1S/C21H25N5O4/c1-11 (7-22)6-14-10-26(21(29)30 -14)12(2)15-4-3-5-16-17(1 3-8-23-24-9-13)19(20(27)2 8)25-18(15)16/h3-5,8-9,11 -12,14,25H,6-7,10,22H2,1- 2H3,(H,23,24)(H,27,28)/t1 1-,12+,14-/m1/s1; OJYBICGUZCKJGO-MBNYWOFBSA-N |
CC(CC1CN(C(=O)O1)C(C)c2cccc3c2[nH]c(c3c4 c[nH]nc4)C(=O)O)CN; C[CH](CN)C[CH]1CN([C H](C)c2cccc3c2[nH]c(C(O)=O)c3c4c[nH]nc4) C(=O)O1; C[C@@H](CN)C[C@@H]1CN([C@@H](C) c2cccc3c2[nH]c(C(O)=O)c3c4c[nH]nc4)C(=O) O1; C[C@H](C[C@@H]1CN(C(=O)O1)[C@@H](C)c 2cccc3c2[nH]c(c3c4c[nH]nc4)C(=O)O)CN |
7-[(1~{S})-1-[(5~{R})-5-[(2~{R})-3-azanyl-2-methyl-propyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-(1~{H}-pyrazol-4-yl)-1~{H}-indole-2-carboxylic acid |
| 48515 | YMG | 2 | C22 H39 N3 O8 S | InChI=1S/C22H39N3O8S/c1-1 3(2)11-16(25-21(29)33-15- 5-8-22(3,4)9-6-15)19(27)2 4-17(20(28)34(30,31)32)12 -14-7-10-23-18(14)26/h13- 17,20,28H,5-12H2,1-4H3,(H ,23,26)(H,24,27)(H,25,29) (H,30,31,32)/t14-,16-,17- ,20-/m0/s1; LGCFVMZACNBZBJ-VERUCKTNSA-N |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1= O)C(O)S(=O)(=O)O)NC(=O)OC2CCC(CC2)(C)C; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O) O)NC(=O)OC2CCC(CC2)(C)C; CC(C)CC(NC(=O)O C1CCC(C)(C)CC1)C(=O)NC(CC1CCNC1=O)C(O)S( =O)(=O)O; CC(C)C[CH](NC(=O)OC1CCC(C)(C)C C1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O )(=O)=O; CC(C)C[C@H](NC(=O)OC1CCC(C)(C)C C1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O )[S](O)(=O)=O |
(1S,2S)-2-((S)-2-((((4,4-dimethylcyclohexyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
| 48516 | YMH CHEMBL5183718 |
1 | C23 H22 N4 O3 | InChI=1S/C23H22N4O3/c1-14 (2)17-13-20(30-16-7-9-24- 10-8-16)15(3)12-18(17)25- 22(28)21-19-6-4-5-11-27(1 9)26-23(21)29/h4-14H,1-3H 3,(H,25,28)(H,26,29); IGBISIGCTJJXOY-UHFFFAOYSA-N |
CC(C)c1cc(Oc2ccncc2)c(C)cc1NC(=O)c3c(O)n n4ccccc34; Cc1cc(c(cc1Oc2ccncc2)C(C)C)NC (=O)c3c4ccccn4nc3O |
~{N}-(5-methyl-2-propan-2-yl-4-pyridin-4-yloxy-phenyl)-2-oxidanyl-pyrazolo[1,5-a]pyridine-3-carboxamide |
| 48517 | YMI CHEMBL1322971 ZINC000006677963 |
1 | C11 H9 F N2 O2 | InChI=1S/C11H9FN2O2/c1-14 -10(11(15)16)6-9(13-14)7- 2-4-8(12)5-3-7/h2-6H,1H3, (H,15,16); BHZCZCULAVSPQF-UHFFFAOYSA-N |
Cn1nc(cc1C(O)=O)c2ccc(F)cc2; Cn1c(cc(n1) c2ccc(cc2)F)C(=O)O; Cn1nc(cc1C(=O)O)c1cc c(F)cc1 |
3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid |
| 48518 | YMJ | 1 | C23 H41 N3 O8 S | InChI=1S/C23H41N3O8S/c1-4 -5-15-6-8-17(9-7-15)34-23 (30)26-18(12-14(2)3)21(28 )25-19(22(29)35(31,32)33) 13-16-10-11-24-20(16)27/h 14-19,22,29H,4-13H2,1-3H3 ,(H,24,27)(H,25,28)(H,26, 30)(H,31,32,33)/t15-,16-, 17-,18-,19-,22+/m0/s1; VCQYBHSDNWQLAS-ZXLNZJBRSA-N |
CCCC1CCC(CC1)OC(=O)NC(CC(C)C)C(=O)NC(CC2 CCNC2=O)C(O)S(=O)(=O)O; CCC[C@@H]1CC[C@H ](CC1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]( C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O; CC C[CH]1CC[CH](CC1)OC(=O)N[CH](CC(C)C)C(=O )N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O ; CCCC1CCC(CC1)OC(=O)N[C@@H](CC(C)C)C(=O )N[C@@H](C[C@@H]2CCNC2=O)C(O)S(=O)(=O)O; CC(C)CC(NC(=O)OC1CCC(CCC)CC1)C(=O)NC(CC 1CCNC1=O)C(O)S(=O)(=O)O |
(1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
| 48519 | YMK | 1 | C13 H15 B F6 N4 O3 | InChI=1S/C13H15BF6N4O3/c1 -23-10(3-8(21-23)12(15,16 )17)14(27-6-7(26)5-25)11- 4-9(13(18,19)20)22-24(11) 2/h3-4,7,25-26H,5-6H2,1-2 H3/t7-/m1/s1; ZMDZOWFKTCAOKY-SSDOTTSWSA-N |
B(c1cc(nn1C)C(F)(F)F)(c2cc(nn2C)C(F)(F)F )OCC(CO)O; B(c1cc(nn1C)C(F)(F)F)(c2cc(nn 2C)C(F)(F)F)OC[C@@H](CO)O; Cn1nc(cc1B(OC [CH](O)CO)c2cc(nn2C)C(F)(F)F)C(F)(F)F; C n1nc(cc1B(OC[C@H](O)CO)c2cc(nn2C)C(F)(F) F)C(F)(F)F |
(2~{R})-3-bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]boranyloxypropane-1,2-diol |
| 48520 | YML DB08759 ZINC000053683337 |
1 | C11 H23 O5 P | InChI=1S/C11H23O5P/c1-7(5 -12)4-8(2)11(14)9(3)10(13 )6-17(15)16/h7-9,11-12,14 ,17H,4-6H2,1-3H3,(H,15,16 )/t7-,8+,9+,11+/m1/s1; OMENZZONRIXNPG-HJGDQZAQSA-N |
CC(CC(C)C(C(C)C(=O)CP(=O)O)O)CO; C[C@H]( C[C@H](C)[C@@H]([C@@H](C)C(=O)C[P@H](=O) O)O)CO; O=C(C(C(O)C(C)CC(C)CO)C)CP(=O)O; C[CH](CO)C[CH](C)[CH](O)[CH](C)C(=O)C[P H](O)=O; C[C@@H](CO)C[C@H](C)[C@H](O)[C@ @H](C)C(=O)C[P@@H](O)=O |
[(3R,4S,5S,7R)-4,8-DIHYDROXY-3,5,7-TRIMETHYL-2-OXOOCTYL]PHOSPHONIC ACID |
| 48521 | YMM | 1 | C23 H41 N3 O8 S | InChI=1S/C23H41N3O8S/c1-4 -5-15-6-8-17(9-7-15)34-23 (30)26-18(12-14(2)3)21(28 )25-19(22(29)35(31,32)33) 13-16-10-11-24-20(16)27/h 14-19,22,29H,4-13H2,1-3H3 ,(H,24,27)(H,25,28)(H,26, 30)(H,31,32,33)/t15-,16-, 17-,18-,19-,22-/m0/s1; VCQYBHSDNWQLAS-LXYCOOOUSA-N |
CCCC1CCC(CC1)OC(=O)NC(CC(C)C)C(=O)NC(CC2 CCNC2=O)C(O)S(=O)(=O)O; CCC[C@@H]1CC[C@H ](CC1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]( C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O; C CC[CH]1CC[CH](CC1)OC(=O)N[CH](CC(C)C)C(= O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)= O; CCCC1CCC(CC1)OC(=O)N[C@@H](CC(C)C)C(= O)N[C@@H](C[C@@H]2CCNC2=O)C(O)S(=O)(=O)O ; CC(C)CC(NC(=O)OC1CCC(CCC)CC1)C(=O)NC(C C1CCNC1=O)C(O)S(=O)(=O)O |
(1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
| 48522 | YMN CHEMBL818 DB06704 ZINC000001538318 |
1 | C8 H10 I N3 | InChI=1S/C8H10IN3/c9-7-3- 1-2-6(4-7)5-12-8(10)11/h1 -4H,5H2,(H4,10,11,12); PDWUPXJEEYOOTR-UHFFFAOYSA-N |
[H]/N=C(/N)\NCc1cccc(c1)I; NC(=N)NCc1ccc c(I)c1; c1cc(cc(c1)I)CNC(=N)N |
Iobenguane; 1-[(3-iodanylphenyl)methyl]guanidine |
| 48523 | YMO | 3 | C21 H20 F N5 O | InChI=1S/C21H20FN5O/c1-2- 6-17-12-19(28)27-21(24-17 )25-20(26-27)23-13-16-10- 9-15(11-18(16)22)14-7-4-3 -5-8-14/h3-5,7-12H,2,6,13 H2,1H3,(H2,23,24,25,26); KXQLQLZELJLZEP-UHFFFAOYSA-N |
CCCC1=CC(=O)n2c(nc(n2)NCc3ccc(cc3F)c4ccc cc4)N1; CCCC1=CC(=O)n2nc(NCc3ccc(cc3F)c4 ccccc4)nc2N1; Fc1cc(ccc1CNc1nc2NC(=CC(=O )n2n1)CCC)c1ccccc1 |
(8S)-2-{[(3-fluoro[1,1'-biphenyl]-4-yl)methyl]amino}-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one |
| 48524 | YMP ZINC000036447251 |
1 | C19 H24 N7 O8 P | InChI=1S/C19H24N7O8P/c20- 11(5-9-1-3-10(27)4-2-9)18 (30)25-35(31,32)33-6-12-1 4(28)15(29)19(34-12)26-8- 24-13-16(21)22-7-23-17(13 )26/h1-4,7-8,11-12,14-15, 19,27-29H,5-6,20H2,(H2,21 ,22,23)(H2,25,30,31,32)/t 11-,12+,14+,15+,19+/m0/s1; WJKRKCCMHCWYJU-QTOWJTHWSA-N |
c1cc(ccc1C[C@@H](C(=O)N[P@](=O)(O)OC[C@@ H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N) O)O)N)O; N[C@@H](Cc1ccc(O)cc1)C(=O)N[P@@ ](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O) n3cnc4c(N)ncnc34; N[CH](Cc1ccc(O)cc1)C(= O)N[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O) n3cnc4c(N)ncnc34; c1cc(ccc1CC(C(=O)NP(=O )(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N)O; O=C(NP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C( O)C3O)C(N)Cc4ccc(O)cc4 |
O-(ADENOSINE-5'-O-YL)-N-(L-TYROSYL)PHOSPHORAMIDATE; TYROSYL-ADENYLATE ANALOGUE; TYR-AMP ANALOGUE |
| 48525 | YMQ | 1 | C19 H24 N2 O6 Ru2 | InChI=1S/C15H16N2O2.2C2H4 O2.2Ru/c1-18-14-7-3-12(4- 8-14)16-11-17-13-5-9-15(1 9-2)10-6-13;2*1-2(3)4;;/h 3-10H,11H2,1-2H3;2*2H,1H3 ;;/q3*-2;2*+3; ILDPKHMKTATIQB-UHFFFAOYSA-N |
COc1ccc(cc1)N2CN(c3ccc(OC)cc3)[Ru]45O[CH ](C)O[Ru]24O[CH](C)O5; COc1ccc(cc1)N2CN( c3ccc(OC)cc3)[Ru]45O[C@@H](C)O[Ru]24O[C@ @H](C)O5; CC1O[Ru]23N(CN([Ru]2(O1)OC(O3) C)c4ccc(cc4)OC)c5ccc(cc5)OC |
9,11-bis(4-methoxyphenyl)-3,7-dimethyl-2,4,6,8-tetraoxa-9,11-diaza-1$l^{4},5$l^{4}-diruthenatricyclo[3.3.3.0^{1,5}]undecane |
| 48526 | YMR CHEMBL358225 ZINC000000080829 |
4 | C7 H6 O2 | InChI=1S/C7H6O2/c1-5-4-6( 8)2-3-7(5)9/h2-4H,1H3; VTWDKFNVVLAELH-UHFFFAOYSA-N |
CC1=CC(=O)C=CC1=O | 2-methylcyclohexa-2,5-diene-1,4-dione |
| 48527 | YMS | 1 | C26 H39 N3 O8 S | InChI=1S/C26H39N3O8S/c1-1 6(2)14-21(24(31)28-22(25( 32)38(34,35)36)15-19-12-1 3-27-23(19)30)29-26(33)37 -20-10-8-18(9-11-20)17-6- 4-3-5-7-17/h3-7,16,18-22, 25,32H,8-15H2,1-2H3,(H,27 ,30)(H,28,31)(H,29,33)(H, 34,35,36)/t18-,19-,20-,21 -,22-,25+/m0/s1; GQBZOCZYIKJBAR-JACXQYEBSA-N |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1= O)C(O)S(=O)(=O)O)NC(=O)OC2CCC(CC2)c3cccc c3; CC(C)C[C@H](NC(=O)O[C@@H]1CC[C@H](CC 1)c2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O) [C@H](O)[S](O)(=O)=O; CC(C)CC(C(=O)NC(CC 1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC2CCC(CC2 )c3ccccc3; CC(C)C[CH](NC(=O)O[CH]1CC[CH] (CC1)c2ccccc2)C(=O)N[CH](C[CH]3CCNC3=O)[ CH](O)[S](O)(=O)=O; CC(C)CC(NC(=O)OC1CCC (CC1)c1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(= O)(=O)O |
(1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1r,4S)-4-phenylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
| 48528 | YMT | 1 | C22 H17 Cl N2 O2 | InChI=1S/C22H17ClN2O2/c1- 14-7-8-17(20(23)9-14)16-1 0-18(22(26)27)19-13-25(24 -21(19)11-16)12-15-5-3-2- 4-6-15/h2-11,13H,12H2,1H3 ,(H,26,27); DUZNKLSIWRLVOS-UHFFFAOYSA-N |
Cc1ccc(c(Cl)c1)c2cc3nn(Cc4ccccc4)cc3c(c2 )C(O)=O; O=C(O)c1cc(cc2nn(cc12)Cc1ccccc1 )c1ccc(C)cc1Cl; Cc1ccc(c(c1)Cl)c2cc(c3cn (nc3c2)Cc4ccccc4)C(=O)O |
(6M)-2-benzyl-6-(2-chloro-4-methylphenyl)-2H-indazole-4-carboxylic acid |
| 48529 | YMU | 1 | C18 H19 Cl N4 O3 S | InChI=1S/C18H19ClN4O3S/c1 9-14-2-1-11-4-15(5-12(11) 3-14)21-18-20-6-13-7-23(8 -17(13)22-18)27(24,25)16- 9-26-10-16/h1-3,6,15-16H, 4-5,7-10H2,(H,20,21,22)/t 15-/m0/s1; MGCMXBWEEHFPAH-HNNXBMFYSA-N |
Clc1ccc2C[C@H](Cc2c1)Nc3ncc4CN(Cc4n3)[S] (=O)(=O)C5COC5; c1cc2c(cc1Cl)C[C@@H](C2) Nc3ncc4c(n3)CN(C4)S(=O)(=O)C5COC5; Clc1c cc2C[CH](Cc2c1)Nc3ncc4CN(Cc4n3)[S](=O)(= O)C5COC5; c1cc2c(cc1Cl)CC(C2)Nc3ncc4c(n3 )CN(C4)S(=O)(=O)C5COC5; O=S(=O)(N1Cc2nc( NC3Cc4ccc(Cl)cc4C3)ncc2C1)C1COC1 |
N-[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]-6-(oxetane-3-sulfonyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine |
| 48530 | YMV | 1 | C26 H39 N3 O8 S | InChI=1S/C26H39N3O8S/c1-1 6(2)14-21(24(31)28-22(25( 32)38(34,35)36)15-19-12-1 3-27-23(19)30)29-26(33)37 -20-10-8-18(9-11-20)17-6- 4-3-5-7-17/h3-7,16,18-22, 25,32H,8-15H2,1-2H3,(H,27 ,30)(H,28,31)(H,29,33)(H, 34,35,36)/t18-,19-,20-,21 -,22-,25-/m0/s1; GQBZOCZYIKJBAR-GAJBLSCZSA-N |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1= O)C(O)S(=O)(=O)O)NC(=O)OC2CCC(CC2)c3cccc c3; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O) (=O)O)NC(=O)OC2CCC(CC2)c3ccccc3; CC(C)C[ CH](NC(=O)O[CH]1CC[CH](CC1)c2ccccc2)C(=O )N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O ; CC(C)C[C@H](NC(=O)O[C@@H]1CC[C@H](CC1) c2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C @@H](O)[S](O)(=O)=O; CC(C)CC(NC(=O)OC1CC C(CC1)c1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S( =O)(=O)O |
(1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1r,4S)-4-phenylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
| 48531 | YMW CHEMBL5557849 |
1 | C17 H13 Cl N4 O | InChI=1S/C17H13ClN4O/c1-2 -21-10-14-13-6-5-11(18)8- 15(13)22(17(23)16(14)20-2 1)12-4-3-7-19-9-12/h3-10H ,2H2,1H3; HTOSXLRRHMIOAU-UHFFFAOYSA-N |
CCn1cc2c3ccc(Cl)cc3N(C(=O)c2n1)c4cccnc4; CCn1cc-2c(n1)C(=O)N(c3c2ccc(c3)Cl)c4ccc nc4 |
7-chloranyl-2-ethyl-5-pyridin-3-yl-pyrazolo[3,4-c]quinolin-4-one |
| 48532 | YMX CHEMBL1983268 DB11986 ZINC000043204146 |
2 | C31 H34 F2 N6 O2 | InChI=1S/C31H34F2N6O2/c1- 38-8-10-39(11-9-38)25-3-4 -26(29(19-25)34-24-6-12-4 1-13-7-24)31(40)35-30-27- 17-20(2-5-28(27)36-37-30) 14-21-15-22(32)18-23(33)1 6-21/h2-5,15-19,24,34H,6- 14H2,1H3,(H2,35,36,37,40); HAYYBYPASCDWEQ-UHFFFAOYSA-N |
CN1CCN(CC1)c2ccc(c(c2)NC3CCOCC3)C(=O)Nc4 c5cc(ccc5[nH]n4)Cc6cc(cc(c6)F)F; CN1CCN( CC1)c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc( F)c5)cc34)c(NC6CCOCC6)c2; c6c4N=N\C(=N\C (=O)c2ccc(N1CCN(C)CC1)cc2NC3CCOCC3)c4cc( Cc5cc(F)cc(F)c5)c6 |
Entrectinib |
| 48533 | YMY | 1 | C24 H43 N3 O8 S | InChI=1S/C24H43N3O8S/c1-4 -5-16-6-8-17(9-7-16)14-35 -24(31)27-19(12-15(2)3)22 (29)26-20(23(30)36(32,33) 34)13-18-10-11-25-21(18)2 8/h15-20,23,30H,4-14H2,1- 3H3,(H,25,28)(H,26,29)(H, 27,31)(H,32,33,34)/t16-,1 7-,18-,19-,20-,23+/m0/s1; ZJKUZJJPWZXFHP-LLQGSFPOSA-N |
CC(C)CC(NC(=O)OCC1CCC(CCC)CC1)C(=O)NC(CC 1CCNC1=O)C(O)S(=O)(=O)O; CCCC1CCC(CC1)CO C(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C(O)S( =O)(=O)O; CCC[CH]1CC[CH](CC1)COC(=O)N[CH ](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O )[S](O)(=O)=O; CCCC1CCC(CC1)COC(=O)N[C@@ H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C (O)S(=O)(=O)O; CCC[C@H]1CC[C@@H](CC1)COC (=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2 CCNC2=O)[C@H](O)[S](O)(=O)=O |
(1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)methoxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
| 48534 | YMZ CHEMBL411329 DB05636 ZINC000000897089 |
37 | C17 H16 F6 N2 O | InChI=1S/C17H16F6N2O/c18- 16(19,20)11-5-3-4-9-10(15 (26)12-6-1-2-7-24-12)8-13 (17(21,22)23)25-14(9)11/h 3-5,8,12,15,24,26H,1-2,6- 7H2/t12-,15+/m0/s1; XEEQGYMUWCZPDN-SWLSCSKDSA-N |
c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)C(C3 CCCCN3)O; c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F )(F)F)[C@H]([C@@H]3CCCCN3)O; O[CH]([CH]1 CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F; O[C@@H]([C@@H]1CCCCN1)c2cc(nc3c2cccc3C( F)(F)F)C(F)(F)F |
(11R,12S)- Mefloquine |
| 48535 | YN0 | 1 | C38 H49 N5 O4 | InChI=1S/C38H49N5O4/c1-23 -34(24(2)47-41-23)25-15-2 0-31-30(21-25)40-35(43(31 )28-18-16-27(17-19-28)39- 36(45)46-38(6,7)8)32-13-1 0-14-33(44)42(32)29-12-9- 11-26(22-29)37(3,4)5/h9,1 1-12,15,20-22,27-28,32H,1 0,13-14,16-19H2,1-8H3,(H, 39,45)/t27-,28+,32-/m0/s1; XCKDYTZQUKRVJL-NGKQEFFVSA-N |
Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)N C(=O)OC(C)(C)C)[C@@H]5CCCC(=O)N5c6cccc(c 6)C(C)(C)C; Cc1onc(C)c1c2ccc3n([CH]4CC[C H](CC4)NC(=O)OC(C)(C)C)c(nc3c2)[CH]5CCCC (=O)N5c6cccc(c6)C(C)(C)C; Cc1c(c(on1)C)c 2ccc3c(c2)nc(n3C4CCC(CC4)NC(=O)OC(C)(C)C )C5CCCC(=O)N5c6cccc(c6)C(C)(C)C; Cc1onc( C)c1c2ccc3n([C@@H]4CC[C@@H](CC4)NC(=O)OC (C)(C)C)c(nc3c2)[C@@H]5CCCC(=O)N5c6cccc( c6)C(C)(C)C; Cc1noc(C)c1c1cc2nc(C3CCCC(= O)N3c3cc(ccc3)C(C)(C)C)n(C3CCC(NC(=O)OC( C)(C)C)CC3)c2cc1 |
tert-butyl {(1R,4s)-4-[(5M)-2-[(2S)-1-(3-tert-butylphenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-1-yl]cyclohexyl}carbamate |
| 48536 | YN1 | 1 | C24 H43 N3 O8 S | InChI=1S/C24H43N3O8S/c1-4 -5-16-6-8-17(9-7-16)14-35 -24(31)27-19(12-15(2)3)22 (29)26-20(23(30)36(32,33) 34)13-18-10-11-25-21(18)2 8/h15-20,23,30H,4-14H2,1- 3H3,(H,25,28)(H,26,29)(H, 27,31)(H,32,33,34)/t16-,1 7-,18-,19-,20-,23-/m0/s1; ZJKUZJJPWZXFHP-LZVKGNEYSA-N |
CC(C)CC(NC(=O)OCC1CCC(CCC)CC1)C(=O)NC(CC 1CCNC1=O)C(O)S(=O)(=O)O; CCCC1CCC(CC1)CO C(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C(O)S( =O)(=O)O; CCC[CH]1CC[CH](CC1)COC(=O)N[CH ](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O )[S](O)(=O)=O; CCCC1CCC(CC1)COC(=O)N[C@@ H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C (O)S(=O)(=O)O; CCC[C@H]1CC[C@@H](CC1)COC (=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2 CCNC2=O)[C@@H](O)[S](O)(=O)=O |
(1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)methoxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
| 48537 | YN2 CHEMBL5987659 |
1 | C25 H24 N6 O2 | InChI=1S/C25H24N6O2/c26-1 4-18-3-1-17(2-4-18)5-8-24 (32)30-11-9-20-15-31(16-2 1(20)10-12-30)25(33)19-6- 7-22-23(13-19)28-29-27-22 /h1-8,13,20-21H,9-12,15-1 6H2,(H,27,28,29); FGNLTQZWSNNXOI-UHFFFAOYSA-N |
c1cc(ccc1C=CC(=O)N2CCC3CN(CC3CC2)C(=O)c4 ccc5c(c4)nn[nH]5)C#N; O=C(\C=C\c1ccc(cc1 )C#N)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)c4cc c5[nH]nnc5c4; c1cc(ccc1/C=C/C(=O)N2CC[C@ @H]3CN(C[C@@H]3CC2)C(=O)c4ccc5c(c4)nn[nH ]5)C#N; O=C(C=Cc1ccc(cc1)C#N)N2CC[CH]3CN (C[CH]3CC2)C(=O)c4ccc5[nH]nnc5c4; N#Cc1c cc(cc1)/C=C/C(=O)N1CCC2CN(CC2CC1)C(=O)c1 cc2nn[NH]c2cc1 |
4-{(1E)-3-[(3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1H)-yl]-3-oxoprop-1-en-1-yl}benzonitrile |
| 48538 | YN3 CHEMBL5891963 |
2 | C28 H35 N7 O3 | InChI=1S/C28H35N7O3/c1-6- 23(36)29-20-14-12-19(13-1 5-20)26(37)31-25-21-16-35 (28(2,3)24(21)32-33-25)27 (38)30-22(17-34(4)5)18-10 -8-7-9-11-18/h7-15,22H,6, 16-17H2,1-5H3,(H,29,36)(H ,30,38)(H2,31,32,33,37)/t 22-/m1/s1; VWSDWOYFAZHKHK-JOCHJYFZSA-N |
CCC(=O)Nc1ccc(cc1)C(=O)Nc2n[nH]c3c2CN(C( =O)N[C@H](CN(C)C)c4ccccc4)C3(C)C; CCC(=O )Nc1ccc(cc1)C(=O)Nc2c3c([nH]n2)C(N(C3)C( =O)NC(CN(C)C)c4ccccc4)(C)C; CCC(=O)Nc1cc c(cc1)C(=O)Nc2c3c([nH]n2)C(N(C3)C(=O)N[C @H](CN(C)C)c4ccccc4)(C)C; CCC(=O)Nc1ccc( cc1)C(=O)Nc2n[nH]c3c2CN(C(=O)N[CH](CN(C) C)c4ccccc4)C3(C)C |
~{N}-[(1~{S})-2-(dimethylamino)-1-phenyl-ethyl]-6,6-dimethyl-3-[[4-(propanoylamino)phenyl]carbonylamino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide |
| 48539 | YN4 CHEMBL4172252 ZINC000584905734 |
4 | C25 H27 N5 O3 S | InChI=1S/C25H27N5O3S/c1-2 -32-25(31)21-16-28-22-6-5 -19(14-20(22)24(21)34-13- 3-8-26)33-17-18-4-7-23(29 -15-18)30-11-9-27-10-12-3 0/h4-7,14-16,27H,2-3,9-13 ,17H2,1H3; BOXNSEIJTUHQDY-UHFFFAOYSA-N |
CCOC(=O)c1cnc2ccc(cc2c1SCCC#N)OCc3ccc(nc 3)N4CCNCC4; CCOC(=O)c1cnc2ccc(OCc3ccc(nc 3)N4CCNCC4)cc2c1SCCC#N |
ETHYL 4-[(2-CYANOETHYL)SULFANYL]-6-{[6-(PIPERAZIN-1-YL) |
| 48540 | YN5 | 1 | C32 H36 N4 O5 | InChI=1S/C32H36N4O5/c1-19 -31(20(2)41-34-19)21-7-13 -26-25(17-21)33-32(36(26) 22-8-11-24(38-3)12-9-22)2 7-5-4-6-30(37)35(27)23-10 -14-28-29(18-23)40-16-15- 39-28/h7,10,13-14,17-18,2 2,24,27H,4-6,8-9,11-12,15 -16H2,1-3H3/t22-,24+,27-/ m0/s1; ZVVSHSLAQZHUJM-LLGBQNBKSA-N |
Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)O C)C5CCCC(=O)N5c6ccc7c(c6)OCCO7; CO[C@H]1 CC[C@H](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C) [C@@H]5CCCC(=O)N5c6ccc7OCCOc7c6; Cc1c(c( on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)[C@@H ]5CCCC(=O)N5c6ccc7c(c6)OCCO7; CO[CH]1CC[ CH](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[CH] 5CCCC(=O)N5c6ccc7OCCOc7c6; Cc1noc(C)c1c1 cc2nc(C3CCCC(=O)N3c3ccc4OCCOc4c3)n(C3CCC (OC)CC3)c2cc1 |
(6S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4R)-4-methoxycyclohexyl]-1H-benzimidazol-2-yl}piperidin-2-one |
| 48541 | YN6 | 1 | C12 H12 N4 O3 S | InChI=1S/C12H12N4O3S/c13- 12(18)8-4-5-16(8)10(17)6- 19-9-3-1-2-7-11(9)15-20-1 4-7/h1-3,8H,4-6H2,(H2,13, 18); QZQZTDCEGPSUMN-UHFFFAOYSA-N |
NC(=O)[CH]1CCN1C(=O)COc2cccc3nsnc23; NC( =O)[C@@H]1CCN1C(=O)COc2cccc3nsnc23; c1cc 2c(c(c1)OCC(=O)N3CCC3C(=O)N)nsn2; NC(=O) C1CCN1C(=O)COc1cccc2nsnc12; c1cc2c(c(c1) OCC(=O)N3CC[C@H]3C(=O)N)nsn2 |
(2R)-1-{[(2,1,3-benzothiadiazol-4-yl)oxy]acetyl}azetidine-2-carboxamide |
| 48542 | YN7 CHEMBL5279363 |
4 | C29 H28 Cl F3 N8 O4 | InChI=1S/C29H28ClF3N8O4/c 1-13-10-38(2)6-7-40(13)19 -9-17(22(30)26(33)36-19)3 5-20(42)12-39-11-16(14-8- 15(27(34)44)25(43)24(32)2 3(14)31)21-28(39)37-18-4- 3-5-41(18)29(21)45/h8-9,1 1,13,43H,3-7,10,12H2,1-2H 3,(H2,34,44)(H,35,36,42)/ t13-/m0/s1; LGAFZGSECXDYIR-ZDUSSCGKSA-N |
CN1CC(C)N(CC1)c1nc(F)c(Cl)c(NC(=O)Cn2cc( c3cc(C(N)=O)c(O)c(F)c3F)c3C(=O)N4CCCC4=N c32)c1; C[C@H]1CN(CCN1c2cc(c(c(n2)F)Cl)N C(=O)Cn3cc(c4c3N=C5CCCN5C4=O)c6cc(c(c(c6 F)F)O)C(=O)N)C; C[CH]1CN(C)CCN1c2cc(NC(= O)Cn3cc(c4cc(C(N)=O)c(O)c(F)c4F)c5C(=O)N 6CCCC6=Nc35)c(Cl)c(F)n2; C[C@H]1CN(C)CCN 1c2cc(NC(=O)Cn3cc(c4cc(C(N)=O)c(O)c(F)c4 F)c5C(=O)N6CCCC6=Nc35)c(Cl)c(F)n2; CC1CN (CCN1c2cc(c(c(n2)F)Cl)NC(=O)Cn3cc(c4c3N= C5CCCN5C4=O)c6cc(c(c(c6F)F)O)C(=O)N)C |
5-{(5S)-1-[2-({3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-yl}amino)-2-oxoethyl]-4-oxo-4,6,7,8-tetrahydro-1H-dipyrrolo[1,2-a:2',3'-d]pyrimidin-3-yl}-3,4-difluoro-2-hydroxybenzamide |
| 48543 | YN8 CHEMBL5557761 |
1 | C19 H14 Cl F N4 O | InChI=1S/C19H14ClFN4O/c1- 24-9-12-11-7-14(21)13(20) 8-16(11)25(19(26)18(12)23 -24)15-3-2-6-22-17(15)10- 4-5-10/h2-3,6-10H,4-5H2,1 H3; LJPOSFHRBZRBMV-UHFFFAOYSA-N |
Cn1cc2c3cc(F)c(Cl)cc3N(C(=O)c2n1)c4cccnc 4C5CC5; Cn1cc-2c(n1)C(=O)N(c3c2cc(c(c3)C l)F)c4cccnc4C5CC5 |
7-chloranyl-5-(2-cyclopropylpyridin-3-yl)-8-fluoranyl-2-methyl-pyrazolo[3,4-c]quinolin-4-one |
| 48544 | YN9 CHEMBL2058533 ZINC000081213892 |
7 | C23 H21 F O3 | InChI=1S/C23H21FO3/c1-16- 2-7-18(8-3-16)22-12-9-20( 24)14-19(22)15-27-21-10-4 -17(5-11-21)6-13-23(25)26 /h2-5,7-12,14H,6,13,15H2, 1H3,(H,25,26); LPGBXHWIQNZEJB-UHFFFAOYSA-N |
Cc1ccc(cc1)c2ccc(F)cc2COc3ccc(CCC(O)=O)c c3; Cc1ccc(cc1)c2ccc(cc2COc3ccc(cc3)CCC( =O)O)F; Cc1ccc(cc1)c1ccc(F)cc1COc1ccc(cc 1)CCC(=O)O |
3-{4-[(4-fluoro-4'-methyl[1,1'-biphenyl]-2-yl)methoxy]phenyl}propanoic acid |
| 48545 | YNA CHEMBL5267067 |
1 | C21 H15 Cl N6 O3 | InChI=1S/C21H15ClN6O3/c1- 27-11-25-20-19(21(27)31)1 4(12-2-3-17(29)13(6-12)7- 23)9-28(20)10-18(30)26-16 -4-5-24-8-15(16)22/h2-6,8 -9,11,29H,10H2,1H3,(H,24, 26,30); OMQBAUBAIKPPEO-UHFFFAOYSA-N |
CN1C=Nc2c(c(cn2CC(=O)Nc3ccncc3Cl)c4ccc(c (c4)C#N)O)C1=O; CN1C=Nc2n(CC(=O)Nc3ccncc 3Cl)cc(c4ccc(O)c(c4)C#N)c2C1=O; Clc1cncc c1NC(=O)Cn1cc(c2c1N=CN(C)C2=O)c1ccc(O)c( C#N)c1 |
N-(3-chloropyridin-4-yl)-2-[5-(3-cyano-4-hydroxyphenyl)-3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide |
| 48546 | YNB | 1 | C22 H22 F3 N7 O4 | InChI=1S/C22H22F3N7O4/c1- 13-8-16(36-22(23,24)25)3- 2-14(13)12-35-21(34)31-6- 7-32-15(10-31)9-18(28-32) 20(33)30-5-4-17-19(11-30) 27-29-26-17/h2-3,8-9H,4-7 ,10-12H2,1H3,(H,26,27,29); ADUKTAWVTISOHD-UHFFFAOYSA-N |
Cc1cc(ccc1COC(=O)N2CCn3c(cc(n3)C(=O)N4CC c5c(nn[nH]5)C4)C2)OC(F)(F)F; Cc1cc(OC(F) (F)F)ccc1COC(=O)N2CCn3nc(cc3C2)C(=O)N4CC c5[nH]nnc5C4; FC(F)(F)Oc1ccc(COC(=O)N2Cc 3cc(nn3CC2)C(=O)N2CCc3[NH]nnc3C2)c(C)c1 |
[2-methyl-4-(trifluoromethoxy)phenyl]methyl (8R)-2-(1,4,6,7-tetrahydro-5H-[1,2,3]triazolo[4,5-c]pyridine-5-carbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxylate |
| 48547 | YNC ZINC000205597055 |
15 | C35 H58 N7 O17 P3 S | InChI=1S/C35H58N7O17P3S/c 1-4-5-6-7-8-9-10-11-12-13 -14-15-26(44)63-19-18-37- 25(43)16-17-38-33(47)30(4 6)35(2,3)21-56-62(53,54)5 9-61(51,52)55-20-24-29(58 -60(48,49)50)28(45)34(57- 24)42-23-41-27-31(36)39-2 2-40-32(27)42/h1,22-24,28 -30,34,45-46H,5-21H2,2-3H 3,(H,37,43)(H,38,47)(H,51 ,52)(H,53,54)(H2,36,39,40 )(H2,48,49,50)/t24-,28-,2 9-,30+,34-/m1/s1; YPDKCQHYDROOAS-QSGBVPJFSA-N |
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2 cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O )NCCSC(=O)CCCCCCCCCCCC#C)O; CC(C)(COP(=O )(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H] (O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C( =O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC#C)O; CC (C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]( [CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc2 3)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC CCC#C; O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)C OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12) N)C(O)C3OP(=O)(O)O)CCCCCCCCCCCC#C; CC(C) (CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([ C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncn c23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC CCCCCCC#C |
TETRADEC-13-YNOIC ACID - COA THIOESTER |
| 48548 | YND CHEMBL5266535 |
1 | C14 H12 Cl N5 O2 | InChI=1S/C14H12ClN5O2/c1- 19-8-17-13-9(14(19)22)3-5 -20(13)7-12(21)18-11-2-4- 16-6-10(11)15/h2-6,8H,7H2 ,1H3,(H,16,18,21); KGIZMIOMJSGVEF-UHFFFAOYSA-N |
CN1C=Nc2c(ccn2CC(=O)Nc3ccncc3Cl)C1=O; CN 1C=Nc2n(CC(=O)Nc3ccncc3Cl)ccc2C1=O; Clc1 cnccc1NC(=O)Cn1ccc2c1N=CN(C)C2=O |
N-(3-chloropyridin-4-yl)-2-(3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)acetamide |
| 48549 | YNE CHEMBL3237438 ZINC000095921427 |
3 | C22 H25 N5 O2 S | InChI=1S/C22H25N5O2S/c1-1 3-17(14(2)27(3)26-13)12-1 9-24-25-22(29-19)21-20(28 -15-8-10-23-11-9-15)16-6- 4-5-7-18(16)30-21/h4-7,15 ,23H,8-12H2,1-3H3; XZORQADPEUSNQJ-UHFFFAOYSA-N |
Cc1c(c(n(n1)C)C)Cc2nnc(o2)c3c(c4ccccc4s3 )OC5CCNCC5; n1n(c(c(c1C)Cc2nnc(o2)c5sc3c cccc3c5OC4CCNCC4)C)C; Cn1nc(C)c(Cc2oc(nn 2)c3sc4ccccc4c3OC5CCNCC5)c1C |
2-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,4-oxadiazole |
| 48550 | YNF CHEMBL4451500 |
2 | C17 H25 Cl N2 O3 S2 | InChI=1S/C17H25ClN2O3S2/c 1-2-3-9-20-17(21)13-10-16 (25(19,22)23)14(18)11-15( 13)24-12-7-5-4-6-8-12/h10 -12H,2-9H2,1H3,(H,20,21)( H2,19,22,23); WZHPNNQXMINMAU-UHFFFAOYSA-N |
CCCCNC(=O)c1cc(c(cc1SC2CCCCC2)Cl)S(=O)(= O)N; CCCCNC(=O)c1cc(c(Cl)cc1SC2CCCCC2)[S ](N)(=O)=O |
~{N}-butyl-4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-benzamide |
| 48551 | YNG | 1 | C42 H38 N12 O8 | InChI=1S/C42H38N12O8/c1-1 6-11-45-30-25(55)10-24-27 (26(16)30)17(12-51-15-48- 38(43)31-39(51)47-14-46-3 1)13-54(24)41(59)23-9-20- 18-4-6-52(32(18)34(56)36( 61-2)28(20)50-23)40(58)22 -8-21-19-5-7-53(42(44)60) 33(19)35(57)37(62-3)29(21 )49-22/h8-11,14-15,17,45, 49-50,55-57H,4-7,12-13,43 H2,1-3H3,(H2,44,60)/t17-/ m1/s1; NZVDCTGEHMJZMN-QGZVFWFLSA-N |
COc1c(O)c2N(CCc2c3cc([nH]c13)C(=O)N4CCc5 c6cc([nH]c6c(OC)c(O)c45)C(=O)N7C[C@@H](C n8cnc(N)c9ncnc89)c%10c7cc(O)c%11[nH]cc(C )c%10%11)C(N)=O; Cc1c[nH]c2c1c3c(cc2O)N( CC3Cn4cnc(c-5ncnc45)N)C(=O)c6cc7c8c(c(c( c7[nH]6)OC)O)N(CC8)C(=O)c9cc1c2c(c(c(c1[ nH]9)OC)O)N(CC2)C(=O)N; COc1c(O)c2N(CCc2 c3cc([nH]c13)C(=O)N4CCc5c6cc([nH]c6c(OC) c(O)c45)C(=O)N7C[CH](Cn8cnc(N)c9ncnc89)c %10c7cc(O)c%11[nH]cc(C)c%10%11)C(N)=O; N C=1N=CN(CC2CN(c3cc(O)c4[NH]cc(C)c4c32)C( =O)c2cc3c([NH]2)c(OC)c(O)c2c3CCN2C(=O)c2 [NH]c3c(OC)c(O)c4c(CCN4C(N)=O)c3c2)C2=NC =NC2=1; Cc1c[nH]c2c1c3c(cc2O)N(C[C@H]3Cn 4cnc(c-5ncnc45)N)C(=O)c6cc7c8c(c(c(c7[nH ]6)OC)O)N(CC8)C(=O)c9cc1c2c(c(c(c1[nH]9) OC)O)N(CC2)C(=O)N |
7-{7-[(1R)-1-{[(4P)-6-amino-3H-purin-3-yl]methyl}-5-hydroxy-8-methyl-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carbonyl]-4-hydroxy-5-methoxy-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carbonyl}-4-hydroxy-5-methoxy-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carboxamide |
| 48552 | YNH ZINC000004749089 |
1 | C24 H31 N3 O4 | InChI=1S/C24H31N3O4/c1-5- 26-10-12-27(13-11-26)21-8 -7-19(24(29)30-4)15-20(21 )25-23(28)16-31-22-9-6-17 (2)14-18(22)3/h6-9,14-15H ,5,10-13,16H2,1-4H3,(H,25 ,28); CPGGKKARFZXWMR-UHFFFAOYSA-N |
CCN1CCN(CC1)c2ccc(cc2NC(=O)COc3ccc(C)cc3 C)C(=O)OC; CCN1CCN(CC1)c2ccc(cc2NC(=O)CO c3ccc(cc3C)C)C(=O)OC |
methyl 3-[2-(2,4-dimethylphenoxy)ethanoylamino]-4-(4-ethylpiperazin-1-yl)benzoate |
| 48553 | YNI | 1 | C21 H22 Cl N5 O2 | InChI=1S/C21H22ClN5O2/c1- 21(2,3)14-6-13(9-23)15(22 )7-18(14)29-11-19-24-10-1 7(27(19)4)16-8-20(28-5)26 -12-25-16/h6-8,10,12H,11H 2,1-5H3; MHARPWJFOLFXQR-UHFFFAOYSA-N |
CC(C)(C)c1cc(c(cc1OCc2ncc(n2C)c3cc(ncn3) OC)Cl)C#N; Cn1c(cnc1COc1cc(Cl)c(C#N)cc1C (C)(C)C)c1cc(OC)ncn1; COc1cc(ncn1)c2cnc( COc3cc(Cl)c(cc3C(C)(C)C)C#N)n2C |
5-tert-butyl-2-chloro-4-{[(5M)-5-(6-methoxypyrimidin-4-yl)-1-methyl-1H-imidazol-2-yl]methoxy}benzonitrile |
| 48554 | YNJ | 1 | C25 H34 Cl2 O4 | InChI=1S/C25H34Cl2O4/c1-2 -3-13-25(18-10-7-8-11-18) 16-17-15-19(22(26)23(27)2 1(17)24(25)30)31-14-9-5-4 -6-12-20(28)29/h15,18H,2- 14,16H2,1H3,(H,28,29)/t25 -/m0/s1; FIDRMVPJOHBYQH-VWLOTQADSA-N |
CCCC[C@]1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCCCCCC C(=O)O)C3CCCC3; CCCCC1(Cc2cc(c(c(c2C1=O) Cl)Cl)OCCCCCCC(=O)O)C3CCCC3; CCCC[C]1(Cc 2cc(OCCCCCCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CCC C3; CCCC[C@]1(Cc2cc(OCCCCCCC(O)=O)c(Cl)c (Cl)c2C1=O)C3CCCC3; O=C(O)CCCCCCOc1cc2CC (CCCC)(C(=O)c2c(Cl)c1Cl)C1CCCC1 |
7-{[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl]oxy}heptanoic acid |
| 48555 | YNK CHEMBL5090754 DB17099 |
4 | C23 H26 F3 N6 O P | InChI=1S/C23H26F3N6OP/c1- 22(2)8-7-14(10-30-22)31-2 1-29-12-17(23(24,25)26)18 (32-21)16-11-28-19-15(16) 6-5-13(9-27)20(19)34(3,4) 33/h5-6,11-12,14,28,30H,7 -8,10H2,1-4H3,(H,29,31,32 )/t14-/m0/s1; JDJOUBVVSQDIRC-AWEZNQCLSA-N |
CC1(CC[C@@H](CN1)Nc2ncc(c(n2)c3c[nH]c4c3 ccc(c4P(=O)(C)C)C#N)C(F)(F)F)C; CC1(C)CC [C@@H](CN1)Nc2ncc(c(n2)c3c[nH]c4c3ccc(C# N)c4[P](C)(C)=O)C(F)(F)F; CC1(C)CC[CH](C N1)Nc2ncc(c(n2)c3c[nH]c4c3ccc(C#N)c4[P]( C)(C)=O)C(F)(F)F; CC1(CCC(CN1)Nc2ncc(c(n 2)c3c[nH]c4c3ccc(c4P(=O)(C)C)C#N)C(F)(F) F)C |
7-dimethylphosphoryl-3-[2-[[(3~{S})-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1~{H}-indole-6-carbonitrile |
| 48556 | YNL CHEMBL1201372 ZINC000005846956 |
2 | C17 H15 Cl F N3 O | InChI=1S/C17H15ClFN3O/c18 -11-5-6-15-13(9-11)17(12- 3-1-2-4-14(12)19)21-10-16 (23)22(15)8-7-20/h1-6,9H, 7-8,10,20H2; MVAUDJDXZPBWOW-UHFFFAOYSA-N |
Fc1ccccc1C1=NCC(=O)N(CCN)c2ccc(Cl)cc21; c1ccc(c(c1)C2=NCC(=O)N(c3c2cc(cc3)Cl)CCN )F; NCCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc 13 |
(5M)-1-(2-aminoethyl)-7-chloro-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one |
| 48557 | YNM ZINC000001846559 |
0 | C10 H13 N O3 | InChI=1S/C10H13NO3/c1-11- 9(10(13)14)6-7-2-4-8(12)5 -3-7/h2-5,9,11-12H,6H2,1H 3,(H,13,14)/t9-/m0/s1; AXDLCFOOGCNDST-VIFPVBQESA-N |
O=C(O)C(NC)Cc1ccc(O)cc1; CNC(Cc1ccc(cc1) O)C(=O)O; CN[CH](Cc1ccc(O)cc1)C(O)=O; CN [C@@H](Cc1ccc(cc1)O)C(=O)O; CN[C@@H](Cc1 ccc(O)cc1)C(O)=O |
N-METHYL-L-TYROSINE |
| 48558 | YNN | 1 | C27 H30 O9 | InChI=1S/C27H30O9/c1-4-6- 19-22(10-8-17(15(3)28)25( 19)31)34-13-16(29)14-35-2 3-11-9-18-21(30)12-24(27( 32)33)36-26(18)20(23)7-5- 2/h8-12,16,29,31H,4-7,13- 14H2,1-3H3,(H,32,33); LMQBMWHHGVZWMR-UHFFFAOYSA-N |
CC(=O)c1ccc(OCC(O)COc2ccc3c(OC(=CC3=O)C( =O)O)c2CCC)c(CCC)c1O; CCCc1c(ccc(c1O)C(= O)C)OCC(COc2ccc3c(c2CCC)OC(=CC3=O)C(=O)O )O; CCCc1c(ccc(c1O)C(=O)C)OC[C@H](COc2cc c3c(c2CCC)OC(=CC3=O)C(=O)O)O; CCCc1c(O)c (ccc1OC[CH](O)COc2ccc3C(=O)C=C(Oc3c2CCC) C(O)=O)C(C)=O; CCCc1c(O)c(ccc1OC[C@@H](O )COc2ccc3C(=O)C=C(Oc3c2CCC)C(O)=O)C(C)=O |
7-[(2R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propyl-4H-1-benzopyran-2-carboxylic acid |
| 48559 | YNO | 3 | C18 H16 Br Cl N6 O4 S2 | InChI=1S/C18H16BrClN6O4S2 /c1-29-16-14(26-5-10(24-2 5-26)17-23-13(20)7-31-17) 15(28)11(6-27)30-18(16)32 -12-2-8(19)4-22-9(12)3-21 /h2,4-5,7,11,14-16,18,27- 28H,6H2,1H3/t11-,14+,15+, 16-,18-/m1/s1; MZSZXCMHHUHYMW-PTERYMMESA-N |
COC1C(C(C(OC1Sc2cc(cnc2C#N)Br)CO)O)n3cc( nn3)c4nc(cs4)Cl; CO[C@@H]1[C@H]([C@H]([C @H](O[C@@H]1Sc2cc(cnc2C#N)Br)CO)O)n3cc(n n3)c4nc(cs4)Cl; CO[CH]1[CH](O[CH](CO)[CH ](O)[CH]1n2cc(nn2)c3scc(Cl)n3)Sc4cc(Br)c nc4C#N; CO[C@H]1[C@H](O[C@H](CO)[C@H](O) [C@@H]1n2cc(nn2)c3scc(Cl)n3)Sc4cc(Br)cnc 4C#N |
5-bromanyl-3-[(2~{R},3~{R},4~{S},5~{R},6~{R})-4-[4-(4-chloranyl-1,3-thiazol-2-yl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-oxan-2-yl]sulfanyl-pyridine-2-carbonitrile |
| 48560 | YNP ZINC000161134876 |
34 | C35 H43 Cl N2 O8 | InChI=1S/C35H43ClN2O8/c1- 20(2)16-29-35(42)44-27(22 (4)31-32(46-31)24-10-7-6- 8-11-24)12-9-13-30(39)38- 26(33(40)37-19-21(3)34(41 )45-29)18-23-14-15-28(43- 5)25(36)17-23/h6-11,13-15 ,17,20-22,26-27,29,31-32H ,12,16,18-19H2,1-5H3,(H,3 7,40)(H,38,39)/b13-9+/t21 -,22+,26+,27+,29+,31-,32- /m1/s1; PSNOPSMXOBPNNV-XUMGCJJFSA-N |
C[C@@H]1CNC(=O)[C@@H](NC(=O)/C=C/C[C@H]( OC(=O)[C@@H](OC1=O)CC(C)C)[C@H](C)[C@@H] 2[C@H](O2)c3ccccc3)Cc4ccc(c(c4)Cl)OC; CC 1CNC(=O)C(NC(=O)C=CCC(OC(=O)C(OC1=O)CC(C )C)C(C)C2C(O2)c3ccccc3)Cc4ccc(c(c4)Cl)OC ; COc1ccc(C[CH]2NC(=O)C=CC[CH](OC(=O)[CH ](CC(C)C)OC(=O)[CH](C)CNC2=O)[CH](C)[CH] 3O[CH]3c4ccccc4)cc1Cl; COc1ccc(C[C@@H]2N C(=O)/C=C/C[C@H](OC(=O)[C@H](CC(C)C)OC(= O)[C@H](C)CNC2=O)[C@H](C)[C@H]3O[C@@H]3c 4ccccc4)cc1Cl; COc1ccc(cc1Cl)CC1NC(=O)C= CCC(OC(=O)C(OC(=O)C(C)CNC1=O)CC(C)C)C(C) C1OC1c1ccccc1 |
Cryptophycin 1; (3S,6R,10S,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-{(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl}-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone |
| 48561 | YNQ | 2 | C21 H16 F3 N7 O2 | InChI=1S/C21H16F3N7O2/c22 -21(23,24)20-29-28-15-10- 30(7-8-31(15)20)19(33)12- 4-1-3-11(9-12)18-26-14-6- 2-5-13(17(25)32)16(14)27- 18/h1-6,9H,7-8,10H2,(H2,2 5,32)(H,26,27); YRWQGHRMQBPXQI-UHFFFAOYSA-N |
NC(=O)c1cccc2[NH]c(nc12)c1cccc(c1)C(=O)N 1Cc2nnc(n2CC1)C(F)(F)F; c1cc(cc(c1)C(=O) N2CCn3c(nnc3C(F)(F)F)C2)c4[nH]c5cccc(c5n 4)C(=O)N; NC(=O)c1cccc2[nH]c(nc12)c3cccc (c3)C(=O)N4CCn5c(C4)nnc5C(F)(F)F |
(2P)-2-{3-[(4R)-3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carbonyl]phenyl}-1H-benzimidazole-4-carboxamide |
| 48562 | YNR | 1 | C22 H23 Cl N4 O3 | InChI=1S/C22H23ClN4O3/c1- 22(2,3)15-5-13(8-24)16(23 )6-20(15)29-12-21-25-9-18 (27(21)4)17-7-19(30-26-17 )14-10-28-11-14/h5-7,9,14 H,10-12H2,1-4H3; NIEWVJUNIDJWOX-UHFFFAOYSA-N |
CC(C)(C)c1cc(C#N)c(Cl)cc1OCc1ncc(n1C)c1c c(on1)C1COC1; Cn1c(COc2cc(Cl)c(cc2C(C)(C )C)C#N)ncc1c3cc(on3)C4COC4; CC(C)(C)c1cc (c(cc1OCc2ncc(n2C)c3cc(on3)C4COC4)Cl)C#N |
5-tert-butyl-2-chloro-4-({(5M)-1-methyl-5-[5-(oxetan-3-yl)-1,2-oxazol-3-yl]-1H-imidazol-2-yl}methoxy)benzonitrile |
| 48563 | YNS CHEMBL4527581 |
1 | C22 H28 N8 | InChI=1S/C22H28N8/c1-14-1 1-15(2)13-17(12-14)25-20- 6-4-5-19(26-20)21-16(3)27 -28-30(21)18-7-9-29(10-8- 18)22(23)24/h4-6,11-13,18 H,7-10H2,1-3H3,(H3,23,24) (H,25,26); KEWZHLXKQSXXAR-UHFFFAOYSA-N |
[H]/N=C(\N)/N1CCC(CC1)n2c(c(nn2)C)c3cccc (n3)Nc4cc(cc(c4)C)C; Cc1cc(C)cc(Nc2cccc( n2)c3n(nnc3C)C4CCN(CC4)C(N)=N)c1; Cc1cc( cc(C)c1)Nc1cccc(n1)c1c(C)nnn1C1CCN(CC1)C (=N)N; Cc1cc(cc(c1)Nc2cccc(n2)c3c(nnn3C4 CCN(CC4)C(=N)N)C)C |
4-{5-[6-(3,5-dimethylanilino)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidine-1-carboximidamide |
| 48564 | YNT CHEMBL1172928 DB11790 ZINC000005377133 |
1 | C13 H18 Cl N O2 | InChI=1S/C13H18ClNO2/c1-9 -13(16,17-8-12(2,3)15-9)1 0-5-4-6-11(14)7-10/h4-7,9 ,15-16H,8H2,1-3H3/t9-,13+ /m0/s1; RCOBKSKAZMVBHT-TVQRCGJNSA-N |
C[C@H]1[C@@](OCC(N1)(C)C)(c2cccc(c2)Cl)O ; C[CH]1NC(C)(C)CO[C]1(O)c2cccc(Cl)c2; C [C@@H]1NC(C)(C)CO[C@@]1(O)c2cccc(Cl)c2; CC1C(OCC(N1)(C)C)(c2cccc(c2)Cl)O |
Radafaxine; (2~{S},3~{S})-2-(3-chlorophenyl)-3,5,5-trimethyl-morpholin-2-ol |
| 48565 | YNU CHEMBL1095097 DB00700 ZINC000003985982 |
1 | C24 H30 O6 | InChI=1S/C24H30O6/c1-21-7 -4-14(25)10-13(21)11-15(2 0(27)28-3)19-16-5-8-23(9- 6-18(26)30-23)22(16,2)12- 17-24(19,21)29-17/h10,15- 17,19H,4-9,11-12H2,1-3H3/ t15-,16+,17-,19+,21+,22+, 23-,24-/m1/s1; JUKPWJGBANNWMW-VWBFHTRKSA-N |
C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@]24[C @H](O4)C[C@]5([C@H]3CC[C@@]56CCC(=O)O6)C )C(=O)OC; COC(=O)[CH]1CC2=CC(=O)CC[C]2(C )[C]34O[CH]3C[C]5(C)[CH](CC[C]56CCC(=O)O 6)[CH]14; CC12CCC(=O)C=C1CC(C3C24C(O4)CC 5(C3CCC56CCC(=O)O6)C)C(=O)OC; COC(=O)[C@ @H]1CC2=CC(=O)CC[C@]2(C)[C@@]34O[C@@H]3C [C@@]5(C)[C@@H](CC[C@@]56CCC(=O)O6)[C@H] 14 |
eplerenone |
| 48566 | YNV CHEMBL4863362 |
1 | C42 H60 O4 | InChI=1S/C42H60O4/c1-39-1 7-13-29(43)23-27(39)21-25 (37-31-9-11-35(45)41(31,3 )19-15-33(37)39)7-5-6-8-2 6-22-28-24-30(44)14-18-40 (28,2)34-16-20-42(4)32(38 (26)34)10-12-36(42)46/h5- 6,23-26,31-38,45-46H,7-22 H2,1-4H3/b6-5-/t25-,26-,3 1+,32+,33+,34+,35+,36+,37 +,38+,39+,40+,41+,42+/m1/ s1; FKJMMUCCAVJSJW-HKNCNPFKSA-N |
O=C1CCC2(C)C3CCC4(C)C(O)CCC4C3C(CC2=C1)C \C=C/CC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC3 O)C21; CC12CCC3C(C1CCC2O)C(CC4=CC(=O)CCC 34C)CC=CCC5CC6=CC(=O)CCC6(C7C5C8CCC(C8(C C7)C)O)C; C[C@]12CC[C@H]3[C@H]([C@@H]1CC [C@@H]2O)[C@@H](CC4=CC(=O)CC[C@]34C)C/C= C\C[C@@H]5CC6=CC(=O)CC[C@@]6([C@@H]7[C@@ H]5[C@@H]8CC[C@@H]([C@]8(CC7)C)O)C; C[C] 12CC[CH]3[CH]([CH](CC=CC[CH]4CC5=CC(=O)C C[C]5(C)[CH]6CC[C]7(C)[CH](O)CC[CH]7[CH] 46)CC8=CC(=O)CC[C]38C)[CH]1CC[CH]2O; C[C @]12CC[C@H]3[C@@H]([C@H](C\C=C/C[C@@H]4C C5=CC(=O)CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H ](O)CC[C@H]7[C@H]46)CC8=CC(=O)CC[C@]38C) [C@@H]1CC[C@@H]2O |
17alpha-hydroxy-7alpha-[(2Z)-4-(17beta-hydroxy-3-oxo-8alpha-androst-4-en-7beta-yl)but-2-en-1-yl]-8alpha,10alpha,13alpha,14beta-androst-4-en-3-one |
| 48567 | YNW | 1 | C22 H18 Cl N3 O2 | InChI=1S/C22H18ClN3O2/c1- 13-7-8-16(18(23)9-13)15-1 0-17(21(27)28)20-19(11-15 )25-22(26-20)24-12-14-5-3 -2-4-6-14/h2-11H,12H2,1H3 ,(H,27,28)(H2,24,25,26); MAEATACLGJZGNP-UHFFFAOYSA-N |
Cc1ccc(c(c1)Cl)c2cc(c3c(c2)[nH]c(n3)NCc4 ccccc4)C(=O)O; Cc1ccc(c(Cl)c1)c2cc3[nH]c (NCc4ccccc4)nc3c(c2)C(O)=O; O=C(O)c1cc(c c2[NH]c(nc12)NCc1ccccc1)c1ccc(C)cc1Cl |
(6M)-2-(benzylamino)-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylic acid |
| 48568 | YNX CHEMBL5986312 |
1 | C23 H20 F3 N5 O3 | InChI=1S/C23H20F3N5O3/c24 -23(25,26)34-18-5-1-14(2- 6-18)3-8-21(32)30-10-16-1 2-31(13-17(16)11-30)22(33 )15-4-7-19-20(9-15)28-29- 27-19/h1-9,16-17H,10-13H2 ,(H,27,28,29); UTYYEESWVZZXSP-UHFFFAOYSA-N |
c1cc(ccc1C=CC(=O)N2CC3CN(CC3C2)C(=O)c4cc c5c(c4)nn[nH]5)OC(F)(F)F; FC(F)(F)Oc1ccc (/C=C/C(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)c 4ccc5[nH]nnc5c4)cc1; c1cc(ccc1/C=C/C(=O) N2C[C@@H]3CN(C[C@H]3C2)C(=O)c4ccc5c(c4)n n[nH]5)OC(F)(F)F; FC(F)(F)Oc1ccc(C=CC(=O )N2C[CH]3CN(C[CH]3C2)C(=O)c4ccc5[nH]nnc5 c4)cc1; FC(F)(F)Oc1ccc(cc1)/C=C/C(=O)N1C C2CN(CC2C1)C(=O)c1cc2nn[NH]c2cc1 |
(2E)-1-[(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one |
| 48569 | YNY | 1 | C30 H28 N8 O7 | InChI=1S/C30H28N8O7/c1-42 -20-6-13-5-16(35-22(13)26 (44-3)25(20)43-2)29(40)38 -10-14(9-37-12-34-27(31)2 4-28(37)33-11-32-24)21-15 -7-17(30(41)45-4)36-23(15 )19(39)8-18(21)38/h5-8,11 -12,14,35-36,39H,9-10,31H 2,1-4H3/t14-/m1/s1; AZHBDEJKEVQJNC-CQSZACIVSA-N |
COc1cc2cc([NH]c2c(OC)c1OC)C(=O)N1CC(CN2C =NC(N)=C3N=CN=C32)c2c1cc(O)c1[NH]c(cc12) C(=O)OC; COc1cc2cc([nH]c2c(c1OC)OC)C(=O) N3C[C@H](c4c3cc(c5c4cc([nH]5)C(=O)OC)O)C n6cnc(c-7ncnc67)N; COc1cc2cc([nH]c2c(c1O C)OC)C(=O)N3CC(c4c3cc(c5c4cc([nH]5)C(=O) OC)O)Cn6cnc(c-7ncnc67)N; COC(=O)c1[nH]c2 c(O)cc3N(C[C@@H](Cn4cnc(N)c5ncnc45)c3c2c 1)C(=O)c6[nH]c7c(c6)cc(OC)c(OC)c7OC; COC (=O)c1[nH]c2c(O)cc3N(C[CH](Cn4cnc(N)c5nc nc45)c3c2c1)C(=O)c6[nH]c7c(c6)cc(OC)c(OC )c7OC |
methyl (8R)-8-{[(4P)-6-amino-3H-purin-3-yl]methyl}-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate |
| 48570 | YNZ CHEMBL3218581 ZINC000043206649 |
6 | C17 H23 N5 O2 S2 | InChI=1S/C17H23N5O2S2/c1- 9-12(10-8-25-14(20-10)17( 2,3)4)26-15(19-9)21-16(24 )22-7-5-6-11(22)13(18)23/ h8,11H,5-7H2,1-4H3,(H2,18 ,23)(H,19,21,24)/t11-/m0/ s1; HBPXWEPKNBHKAX-NSHDSACASA-N |
Cc1c(sc(n1)NC(=O)N2CCCC2C(=O)N)c3csc(n3) C(C)(C)C; Cc1c(sc(n1)NC(=O)N2CCC[C@H]2C( =O)N)c3csc(n3)C(C)(C)C; Cc1nc(NC(=O)N2CC C[CH]2C(N)=O)sc1c3csc(n3)C(C)(C)C; Cc1nc (NC(=O)N2CCC[C@H]2C(N)=O)sc1c3csc(n3)C(C )(C)C; CC(C)(C)c1nc(cs1)c1sc(NC(=O)N2CCC C2C(N)=O)nc1C |
(2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide |
| 48571 | YO0 | 1 | C35 H33 N3 O5 | InChI=1S/C35H33N3O5/c1-22 -31(29(37-38(22)2)21-43-2 4-13-4-3-5-14-24)28-17-9- 16-26-27(33(36-32(26)28)3 4(39)35(40)41)18-10-20-42 -30-19-8-12-23-11-6-7-15- 25(23)30/h3-9,11-17,19,35 -36,40-41H,10,18,20-21H2, 1-2H3; WZCPCAOYSVDSOO-UHFFFAOYSA-N |
Cn1nc(COc2ccccc2)c(c1C)c3cccc4c(CCCOc5cc cc6ccccc56)c([nH]c34)C(=O)C(O)O; Cc1c(c( nn1C)COc2ccccc2)c3cccc4c3[nH]c(c4CCCOc5c ccc6c5cccc6)C(=O)C(O)O |
1-[7-[1,5-dimethyl-3-(phenoxymethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indol-2-yl]-2,2-bis(oxidanyl)ethanone |
| 48572 | YO1 CHEMBL4436496 |
1 | C24 H20 N10 O4 S4 | InChI=1S/C24H20N10O4S4/c2 5-19-13-20(26)22(32-30-16 -3-7-18(8-4-16)42(37,38)3 4-24-28-10-12-40-24)14-21 (19)31-29-15-1-5-17(6-2-1 5)41(35,36)33-23-27-9-11- 39-23/h1-14H,25-26H2,(H,2 7,33)(H,28,34)/b31-29+,32 -30+; BZLWMRWTRRMORD-JWTBXLROSA-N |
c1c(ccc(c1)S(=O)(=O)Nc2sccn2)/N=N/c3c(cc (c(c3)/N=N/c4ccc(cc4)S(=O)(=O)Nc5sccn5)N )N; c1cc(ccc1N=Nc2cc(c(cc2N)N)N=Nc3ccc(c c3)S(=O)(=O)Nc4nccs4)S(=O)(=O)Nc5nccs5; Nc1cc(N)c(cc1N=Nc2ccc(cc2)[S](=O)(=O)Nc3 sccn3)N=Nc4ccc(cc4)[S](=O)(=O)Nc5sccn5; O=S(=O)(Nc1nccs1)c1ccc(/N=N/c2cc(/N=N/c3 ccc(cc3)S(=O)(=O)Nc3nccs3)c(N)cc2N)cc1 |
4-(2-{2,4-diamino-5-[2-(4-{[(2E)-1,3-thiazolidin-2-ylidene]sulfamoyl}phenyl)hydrazinyl]phenyl}hydrazinyl)-N-[(2S)-1,3-thiazolidin-2-yl]benzene-1-sulfonamide; NSC86314; NSC-86314 |
| 48573 | YO2 CHEMBL5858837 |
1 | C29 H32 N6 O3 | InChI=1S/C29H32N6O3/c1-4- 33-8-7-19-26(33)10-18(11- 27(19)38-16(2)3)29(37)35- 14-22-20-12-34(13-21(20)2 3(22)15-35)28(36)17-5-6-2 4-25(9-17)31-32-30-24/h5- 11,16,20-23H,4,12-15H2,1- 3H3,(H,30,31,32); ILIIVOLVKCQDFT-UHFFFAOYSA-N |
CC(C)Oc1cc(cc2n(CC)ccc21)C(=O)N1CC2C3CN( CC3C2C1)C(=O)c1cc2nn[NH]c2cc1; CCn1ccc2c 1cc(cc2OC(C)C)C(=O)N3C[C@H]4[C@@H]5CN(C[ C@@H]5[C@H]4C3)C(=O)c6ccc7c(c6)nn[nH]7; CCn1ccc2c1cc(cc2OC(C)C)C(=O)N3CC4C5CN(CC 5C4C3)C(=O)c6ccc7c(c6)nn[nH]7; CCn1ccc2c (OC(C)C)cc(cc12)C(=O)N3C[CH]4[CH]5CN(C[C H]5[CH]4C3)C(=O)c6ccc7[nH]nnc7c6; CCn1cc c2c(OC(C)C)cc(cc12)C(=O)N3C[C@H]4[C@@H]5 CN(C[C@@H]5[C@H]4C3)C(=O)c6ccc7[nH]nnc7c 6 |
[(3aR,3bS,6aR,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl]{1-ethyl-4-[(propan-2-yl)oxy]-1H-indol-6-yl}methanone |
| 48574 | YO3 | 0 | C21 H19 N2 O | InChI=1S/C21H19N2O/c1-22- 15-14-16(17-9-3-4-10-18(1 7)22)8-7-13-21-23(2)19-11 -5-6-12-20(19)24-21/h3-15 H,1-2H3/q+1; VHMUTYCKXYROKA-UHFFFAOYSA-N |
C[n+]1c2ccccc2oc1C=CC=C3C=CN(c4c3cccc4)C ; CN1C=C\C(=C/C=C/c2oc3ccccc3[n+]2C)c4cc ccc14; C[n+]1c2ccccc2oc1/C=C/C=C/3\C=CN( c4c3cccc4)C; CN1C=CC(=CC=Cc2oc3ccccc3[n+ ]2C)c4ccccc14; CN2C=CC(c1c2cccc1)=[C@H][ C@H]=[C@H]c3[n+](c4c(o3)cccc4)C |
YO3-biotin; 3-methyl-2-[(1E,3E)-3-(1-methylquinolin-4(1H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium |
| 48575 | YO4 CHEMBL5419204 |
4 | C27 H32 N2 O4 | InChI=1S/C27H32N2O4/c1-16 -14-20(18(3)28-22-9-7-6-8 -19(22)26(31)32)24-21(15- 16)23(30)17(2)25(33-24)29 -12-10-27(4,5)11-13-29/h6 -9,14-15,18,28H,10-13H2,1 -5H3,(H,31,32)/t18-/m1/s1; WTFFQZJMEWAKGP-GOSISDBHSA-N |
Cc1cc2c(c(c1)[C@@H](C)Nc3ccccc3C(=O)O)OC (=C(C2=O)C)N4CCC(CC4)(C)C; Cc1cc2c(c(c1) C(C)Nc3ccccc3C(=O)O)OC(=C(C2=O)C)N4CCC(C C4)(C)C; C[C@@H](Nc1ccccc1C(O)=O)c2cc(C) cc3C(=O)C(=C(Oc23)N4CCC(C)(C)CC4)C; O=C( O)c1ccccc1NC(C)c1cc(C)cc2c1OC(=C(C)C2=O) N1CCC(C)(C)CC1; C[CH](Nc1ccccc1C(O)=O)c2 cc(C)cc3C(=O)C(=C(Oc23)N4CCC(C)(C)CC4)C |
2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid |
| 48576 | YO5 ZINC000080898227 |
1 | C7 H15 O8 P | InChI=1S/C7H15O8P/c8-1-3- 5(9)7(11)6(10)4(15-3)2-16 (12,13)14/h3-11H,1-2H2,(H 2,12,13,14)/t3-,4+,5-,6+, 7+/m1/s1; XRMRHVWWWWFMKR-UOYQFSTFSA-N |
OC[CH]1O[CH](C[P](O)(O)=O)[CH](O)[CH](O) [CH]1O; C(C1C(C(C(C(O1)CP(=O)(O)O)O)O)O) O; C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1 )CP(=O)(O)O)O)O)O)O; O=P(O)(O)CC1OC(C(O) C(O)C1O)CO; OC[C@H]1O[C@@H](C[P](O)(O)=O )[C@H](O)[C@@H](O)[C@@H]1O |
(1R)-1,5-anhydro-1-(phosphonomethyl)-D-glucitol; Beta-1 phosphonomethylene-D-glucopyranose |
| 48577 | YO6 ZINC000005522185 |
2 | C11 H9 F N2 O2 S | InChI=1S/C11H9FN2O2S/c12- 7-1-3-8(4-2-7)13-11-14-9( 6-17-11)5-10(15)16/h1-4,6 H,5H2,(H,13,14)(H,15,16); DKMOQDZYPOFTDL-UHFFFAOYSA-N |
c1cc(ccc1Nc2nc(cs2)CC(=O)O)F; OC(=O)Cc1c sc(Nc2ccc(F)cc2)n1; O=C(O)Cc1csc(Nc2ccc( F)cc2)n1 |
[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetic acid |
| 48578 | YO7 | 12 | C17 H27 N5 O17 P2 | InChI=1S/C17H27N5O17P2/c1 8-17-20-13-6(14(30)21-17) 19-3-22(13)15-10(28)7(25) 5(36-15)2-35-40(31,32)39- 41(33,34)38-16-11(29)8(26 )9(27)12(37-16)4(24)1-23/ h3-5,7-12,15-16,23-29H,1- 2H2,(H,31,32)(H,33,34)(H3 ,18,20,21,30)/t4-,5-,7-,8 -,9-,10-,11+,12+,15-,16-/ m1/s1; HRUXIQZFNLQZQA-GVGRRHNDSA-N |
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O C4C(C(C(C(O4)C(CO)O)O)O)O)O)O)N=C(NC2=O) N; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO [P](O)(=O)O[P](O)(=O)O[C@H]4O[C@@H]([C@H ](O)CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]( O)[C@H]3O; c1nc2c(n1[C@H]3[C@@H]([C@@H]( [C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@H ]([C@@H]([C@H]([C@@H](O4)[C@@H](CO)O)O)O )O)O)O)N=C(NC2=O)N; NC1=Nc2c(ncn2C2OC(CO P(=O)(O)OP(=O)(O)OC3OC(C(O)C(O)C3O)C(O)C O)C(O)C2O)C(=O)N1; NC1=Nc2n(cnc2C(=O)N1) [CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[CH]4 O[CH]([CH](O)CO)[CH](O)[CH](O)[CH]4O)[CH ](O)[CH]3O |
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4R,5R,6S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl dihydrogen diphosphate (non-preferred name) |
| 48579 | YO8 | 1 | C20 H23 Cl N4 O4 S | InChI=1S/C20H23ClN4O4S/c1 -20(2,3)14-5-12(7-22)15(2 1)6-17(14)29-9-18-23-8-16 (25(18)4)19(26)24-13-10-3 0(27,28)11-13/h5-6,8,13H, 9-11H2,1-4H3,(H,24,26); RPMQOEHYFAZXFQ-UHFFFAOYSA-N |
CC(C)(C)c1cc(c(cc1OCc2ncc(n2C)C(=O)NC3CS (=O)(=O)C3)Cl)C#N; Cn1c(COc2cc(Cl)c(cc2C (C)(C)C)C#N)ncc1C(=O)NC3C[S](=O)(=O)C3; O=C(NC1CS(=O)(=O)C1)c1cnc(COc2cc(Cl)c(C# N)cc2C(C)(C)C)n1C |
2-[(2-tert-butyl-5-chloro-4-cyanophenoxy)methyl]-N-(1,1-dioxo-1lambda~6~-thietan-3-yl)-1-methyl-1H-imidazole-5-carboxamide |
| 48580 | YO9 CHEMBL5432273 |
1 | C23 H17 N7 O | InChI=1S/C23H17N7O/c1-14- 10-17(4-3-9-24)11-15(2)20 (14)30-21-19(28-23(30)31) 13-26-22(29-21)27-18-7-5- 16(12-25)6-8-18/h3-8,10-1 1,13H,1-2H3,(H,28,31)(H,2 6,27,29)/b4-3+; NSCZUKITHKGKLS-ONEGZZNKSA-N |
Cc1cc(cc(c1N2c3c(cnc(n3)Nc4ccc(cc4)C#N)N C2=O)C)C=CC#N; Cc1cc(cc(c1N2c3c(cnc(n3)N c4ccc(cc4)C#N)NC2=O)C)/C=C/C#N; N#Cc1ccc (cc1)Nc1ncc2NC(=O)N(c2n1)c1c(C)cc(\C=C\C #N)cc1C; Cc1cc(/C=C/C#N)cc(C)c1N2C(=O)Nc 3cnc(Nc4ccc(cc4)C#N)nc23; Cc1cc(C=CC#N)c c(C)c1N2C(=O)Nc3cnc(Nc4ccc(cc4)C#N)nc23 |
4-[(9-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}-8-oxo-8,9-dihydro-7H-purin-2-yl)amino]benzonitrile |
| 48581 | YOA | 1 | C25 H44 N9 O12 P S3 | InChI=1S/C25H44N9O12PS3/c 1-25(2,10-45-47(40,41)42) 20(38)23(39)29-4-3-16(35) 28-5-6-49-15(13(26)8-48)9 -50(43,44)33-7-14-18(36)1 9(37)24(46-14)34-12-32-17 -21(27)30-11-31-22(17)34/ h11-15,18-20,24,33,36-38, 48H,3-10,26H2,1-2H3,(H,28 ,35)(H,29,39)(H2,27,30,31 )(H2,40,41,42)/t13-,14+,1 5-,18+,19+,20-,24+/m0/s1; DMSHVJWQIKPFOK-DROAMXOMSA-N |
CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O) NCCS[CH](C[S](=O)(=O)NC[CH]1O[CH]([CH](O )[CH]1O)n2cnc3c(N)ncnc23)[CH](N)CS; CC(C )(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(CS(=O )(=O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)C(C S)N)O; CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC (=O)NCCS[C@@H](CS(=O)(=O)NC[C@@H]1[C@H]( [C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)[C@H] (CS)N)O; CC(C)(CO[P](O)(O)=O)[C@@H](O)C( =O)NCCC(=O)NCCS[C@@H](C[S](=O)(=O)NC[C@H ]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc 23)[C@@H](N)CS; O=P(O)(O)OCC(C)(C)C(O)C( =O)NCCC(=O)NCCSC(CS(=O)(=O)NCC1OC(n2cnc3 c(N)ncnc32)C(O)C1O)C(N)CS |
5'-{[(2R,3S)-3-amino-2-({2-[(N-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-4-sulfanylbutane-1-sulfonyl]amino}-5'-deoxyadenosine |
| 48582 | YOB | 2 | C20 H19 Cl N6 O | InChI=1S/C20H19ClN6O/c1-2 -3-16-11-18(28)27-20(24-1 6)25-19(26-27)23-12-15-10 -14(4-5-17(15)21)13-6-8-2 2-9-7-13/h4-11H,2-3,12H2, 1H3,(H2,23,24,25,26); OUVJXYIQXHPUSJ-UHFFFAOYSA-N |
CCCC1=CC(=O)n2c(nc(n2)NCc3cc(ccc3Cl)c4cc ncc4)N1; CCCC1=CC(=O)n2nc(NCc3cc(ccc3Cl) c4ccncc4)nc2N1; Clc1ccc(cc1CNc1nc2NC(=CC (=O)n2n1)CCC)c1ccncc1 |
(8S)-2-({[2-chloro-5-(pyridin-4-yl)phenyl]methyl}amino)-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one |
| 48583 | YOC CHEMBL5978680 |
1 | C23 H25 F4 N5 O3 | InChI=1S/C23H25F4N5O3/c24 -17-10-16(23(25,26)27)3-1 -15(17)11-35-21(34)31-7-5 -22(6-8-31)12-32(13-22)20 (33)14-2-4-18-19(9-14)29- 30-28-18/h1,3,10,14H,2,4- 9,11-13H2,(H,28,29,30); ZVAPUQBYQNLXGP-UHFFFAOYSA-N |
c1cc(c(cc1C(F)(F)F)F)COC(=O)N2CCC3(CC2)C N(C3)C(=O)C4CCc5c(nn[nH]5)C4; Fc1cc(ccc1 COC(=O)N2CCC3(CC2)CN(C3)C(=O)[C@H]4CCc5[ nH]nnc5C4)C(F)(F)F; c1cc(c(cc1C(F)(F)F)F )COC(=O)N2CCC3(CC2)CN(C3)C(=O)[C@H]4CCc5 c(nn[nH]5)C4; FC(F)(F)c1ccc(COC(=O)N2CCC 3(CC2)CN(C3)C(=O)C2CCc3[NH]nnc3C2)c(F)c1 ; Fc1cc(ccc1COC(=O)N2CCC3(CC2)CN(C3)C(=O )[CH]4CCc5[nH]nnc5C4)C(F)(F)F |
[2-fluoro-4-(trifluoromethyl)phenyl]methyl 2-[(5S)-4,5,6,7-tetrahydro-1H-benzotriazole-5-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate |
| 48584 | YOD | 2 | C25 H36 N2 O S | InChI=1S/C25H36N2OS/c1-29 -17-23-11-18-12-24(14-23, 19-5-3-2-4-6-19)16-25(13- 18,15-23)22(28)27-21-9-7- 20(26)8-10-21/h2-6,18,20- 21H,7-17,26H2,1H3,(H,27,2 8)/t18-,20-,21-,23-,24+,2 5-/m0/s1; DETLZYCOWYAPEH-ONOIFOFISA-N |
CSC[C@@]12C[C@H]3C[C@@](C1)(C[C@](C3)(C2 )C(=O)NC4CCC(CC4)N)c5ccccc5; O=C(NC1CCC( N)CC1)C12CC3CC(CC(CSC)(C3)C1)(C2)c1ccccc 1; CSCC12CC3CC(C1)(CC(C3)(C2)C(=O)NC4CCC (CC4)N)c5ccccc5; CSC[C]12C[CH]3C[C](C1)( C[C](C3)(C2)c4ccccc4)C(=O)N[CH]5CC[CH](N )CC5; CSC[C@]12C[C@@H]3C[C@](C1)(C[C@@]( C3)(C2)c4ccccc4)C(=O)N[C@H]5CC[C@H](N)CC 5 |
(1R,3S,5S,7S)-N-[(1r,4R)-4-aminocyclohexyl]-3-[(methylsulfanyl)methyl]-5-phenyladamantane-1-carboxamide |
| 48585 | YOE | 9 | C20 H23 N O4 | InChI=1S/C20H23NO4/c22-13 -4-3-12-9-15-20(24)6-5-14 (23)18-19(20,16(12)17(13) 25-18)7-8-21(15)10-11-1-2 -11/h3-4,11,15,18,22,24H, 1-2,5-10H2/t15-,18+,19+,2 0+/m0/s1; DQCKKXVULJGBQN-YGWPLHOASA-N |
c1cc(c2c3c1CC4C5(C3(CCN4CC6CC6)C(O2)C(=O )CC5)O)O; O=C1CCC2(O)C3Cc4ccc(O)c5OC1C2( CCN3CC1CC1)c54; Oc1ccc2C[CH]3N(CC[C]45[C H](Oc1c24)C(=O)CC[C]35O)CC6CC6; Oc1ccc2C [C@@H]3N(CC[C@]45[C@H](Oc1c24)C(=O)CC[C@ @]35O)CC6CC6; c1cc(c2c3c1C[C@H]4[C@]5([C @@]3(CCN4CC6CC6)[C@H](O2)C(=O)CC5)O)O |
nalterxone |
| 48586 | YOF CHEMBL1236909 DB04436 ZINC000000119457 |
23 | C9 H10 F N O3 | InChI=1S/C9H10FNO3/c10-6- 3-5(1-2-8(6)12)4-7(11)9(1 3)14/h1-3,7,12H,4,11H2,(H ,13,14)/t7-/m0/s1; VIIAUOZUUGXERI-ZETCQYMHSA-N |
N[CH](Cc1ccc(O)c(F)c1)C(O)=O; c1cc(c(cc1 CC(C(=O)O)N)F)O; N[C@@H](Cc1ccc(O)c(F)c1 )C(O)=O; Fc1cc(ccc1O)CC(C(=O)O)N; c1cc(c (cc1C[C@@H](C(=O)O)N)F)O |
3-FLUOROTYROSINE |
| 48587 | YOG CHEMBL3182200 ZINC000032840817 |
2 | C21 H40 O4 | InChI=1S/C21H40O4/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-16-17-21(24)25-20(18 -22)19-23/h9-10,20,22-23H ,2-8,11-19H2,1H3/b10-9-; UPWGQKDVAURUGE-KTKRTIGZSA-N |
CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO; CCCCC CCCC=CCCCCCCCC(=O)OC(CO)CO; CCCCCCCC\C=C /CCCCCCCC(=O)OC(CO)CO; O(C(CO)CO)C(=O)CC CCCCC[C@H]=CCCCCCCCC |
1,3-dihydroxypropan-2-yl (9Z)-octadec-9-enoate |
| 48588 | YOH | 1 | C25 H44 N6 O2 | InChI=1S/C25H44N6O2/c1-30 (2)16-12-8-7-10-14-26-24- 20-18-22(32-5)23(33-6)19- 21(20)28-25(29-24)27-15-1 1-9-13-17-31(3)4/h18-19H, 7-17H2,1-6H3,(H2,26,27,28 ,29); LJBDNFUYQUHYOX-UHFFFAOYSA-N |
COc1cc2nc(NCCCCCN(C)C)nc(NCCCCCCN(C)C)c2 cc1OC; CN(C)CCCCCCNc1c2cc(c(cc2nc(n1)NCC CCCN(C)C)OC)OC; CN(C)CCCCCCNc1nc(nc2cc(O C)c(cc21)OC)NCCCCCN(C)C |
N~4~-[6-(dimethylamino)hexyl]-N~2~-[5-(dimethylamino)pentyl]-6,7-dimethoxyquinazoline-2,4-diamine |
| 48589 | YOI | 1 | C19 H18 Cl2 N4 O2 | InChI=1S/C19H18Cl2N4O2/c2 0-13-3-11-4-14(6-15(11)16 (21)5-13)24-18-22-7-12(8- 23-18)17(26)25-2-1-19(25) 9-27-10-19/h3,5,7-8,14H,1 -2,4,6,9-10H2,(H,22,23,24 )/t14-/m1/s1; MROQDOXKUSMSRW-CQSZACIVSA-N |
Clc1cc(Cl)c2C[CH](Cc2c1)Nc3ncc(cn3)C(=O) N4CCC45COC5; O=C(N1CCC21COC2)c1cnc(NC2Cc 3cc(Cl)cc(Cl)c3C2)nc1; c1c(cc(c2c1CC(C2) Nc3ncc(cn3)C(=O)N4CCC45COC5)Cl)Cl; c1c(c c(c2c1C[C@@H](C2)Nc3ncc(cn3)C(=O)N4CCC45 COC5)Cl)Cl; Clc1cc(Cl)c2C[C@H](Cc2c1)Nc3 ncc(cn3)C(=O)N4CCC45COC5 |
(2-{[(2R)-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]amino}pyrimidin-5-yl)(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone |
| 48590 | YOJ CHEMBL4850573 |
5 | C33 H25 F2 N7 O7 S2 | InChI=1S/C33H25F2N7O7S2/c 34-23-9-6-19(14-21(23)18- 4-7-20(8-5-18)49-30-29(32 (45)46)38-41-39-30)28-22( 11-17-3-10-27(24(35)12-17 )51(36,47)48)26(13-16-1-2 -16)42(40-28)33-37-25(15- 50-33)31(43)44/h3-10,12,1 4-16H,1-2,11,13H2,(H,43,4 4)(H,45,46)(H2,36,47,48)( H,38,39,41); OLGHHCBVTKMRAO-UHFFFAOYSA-N |
c1cc(ccc1c2cc(ccc2F)c3c(c(n(n3)c4nc(cs4) C(=O)O)CC5CC5)Cc6ccc(c(c6)F)S(=O)(=O)N)O c7c(nn[nH]7)C(=O)O; N[S](=O)(=O)c1ccc(Cc 2c(CC3CC3)n(nc2c4ccc(F)c(c4)c5ccc(Oc6[nH ]nnc6C(O)=O)cc5)c7scc(n7)C(O)=O)cc1F; O= C(O)c1nn[NH]c1Oc1ccc(cc1)c1cc(ccc1F)c1nn (c2nc(cs2)C(=O)O)c(CC2CC2)c1Cc1ccc(c(F)c 1)S(N)(=O)=O |
5-[(5'-{1-(4-carboxy-1,3-thiazol-2-yl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-3-yl}-2'-fluoro[1,1'-biphenyl]-4-yl)oxy]-1H-1,2,3-triazole-4-carboxylic acid |
| 48591 | YOK DB04809 |
2 | C23 H18 Fe N2 O4 | InChI=1S/C23H20N2O4.Fe/c2 6-21-7-3-1-5-17(21)14-24- 19-11-9-16(10-12-23(28)29 )13-20(19)25-15-18-6-2-4- 8-22(18)27;/h1-9,11,13-15 ,26-27H,10,12H2,(H,28,29) ;/q;+4/p-2/b24-14+,25-15+ ;; WYZUQFGBWINJOI-KVUHSHOZSA-L |
OC(=O)CCc1ccc2c(c1)[N+]3=Cc4ccccc4O[Fe]3 5Oc6ccccc6C=[N+]25; c1ccc2c(c1)C=[N+]3c4 ccc(cc4[N+]5=Cc6ccccc6O[Fe]35O2)CCC(=O)O ; c1ccc2c(c1)C=[N+]3c4ccc(cc4[N+]5=Cc6cc ccc6O[Fe@]35O2)CCC(=O)O; O=C(O)CCc6cc1c( [N+]4=Cc5ccccc5O[Fe]24Oc3c(C=[N+]12)cccc 3)cc6 |
[[2,2'-[4-CARBOXYETHYL-1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON; SALOPHEN-10-PROPIONATE IRON CHELATE |
| 48592 | YOL DB04810 |
2 | C21 H14 Fe N2 O4 | InChI=1S/C21H16N2O4.Fe/c2 4-19-7-3-1-5-15(19)12-22- 17-10-9-14(21(26)27)11-18 (17)23-13-16-6-2-4-8-20(1 6)25;/h1-13,24-25H,(H,26, 27);/q;+4/p-2/b22-12+,23- 13+;; AYPNHSRYHHHKFU-HPUGBGFMSA-L |
OC(=O)c1ccc2c(c1)[N+]3=Cc4ccccc4O[Fe]35O c6ccccc6C=[N+]25; O=C(O)c6ccc1c([N+]4=Cc 5ccccc5O[Fe]24Oc3c(C=[N+]12)cccc3)c6; c1 ccc2c(c1)C=[N+]3c4ccc(cc4[N+]5=Cc6ccccc6 O[Fe]35O2)C(=O)O; c1ccc2c(c1)C=[N+]3c4cc c(cc4[N+]5=Cc6ccccc6O[Fe@@]35O2)C(=O)O |
[[2,2'-[4-CARBOXY-1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON; SALOPHEN-10-CARBOXYLATE IRON CHELATE |
| 48593 | YOM DB04811 |
3 | C20 H14 Fe N2 O2 | InChI=1S/C20H16N2O2.Fe/c2 3-19-11-5-1-7-15(19)13-21 -17-9-3-4-10-18(17)22-14- 16-8-2-6-12-20(16)24;/h1- 14,23-24H;/q;+4/p-2/b21-1 3+,22-14+;; BSPYTUHYTMXMCB-JKBLJYNNSA-L |
O1c2ccccc2C=[N+]3c4ccccc4[N+]5=Cc6ccccc6 O[Fe@]135; c1ccc2c(c1)C=[N+]3c4ccccc4[N+ ]5=Cc6ccccc6O[Fe]35O2; O1c2ccccc2C=[N+]3 c4ccccc4[N+]5=Cc6ccccc6O[Fe]135; O1c6c(C =[N+]2c5c([N+]3=Cc4ccccc4O[Fe]123)cccc5) cccc6 |
2,2'-[1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON; SALOPHEN IRON CHELATE |
| 48594 | YOO | 9 | C24 H31 N3 O4 S | InChI=1S/C24H31N3O4S/c1-2 6-13-9-18(10-14-26)19-15- 20(17-22(16-19)31-2)24(28 )25-21-5-7-23(8-6-21)32(2 9,30)27-11-3-4-12-27/h5-8 ,15-18H,3-4,9-14H2,1-2H3, (H,25,28); JTGUXSIYSIXMPK-UHFFFAOYSA-N |
COc1cc(cc(c1)C(=O)Nc2ccc(cc2)[S](=O)(=O) N3CCCC3)C4CCN(C)CC4; O=S(=O)(c1ccc(NC(=O )c2cc(cc(OC)c2)C2CCN(C)CC2)cc1)N1CCCC1; CN1CCC(CC1)c2cc(cc(c2)OC)C(=O)Nc3ccc(cc3 )S(=O)(=O)N4CCCC4 |
3-methoxy-5-(1-methylpiperidin-4-yl)-N-[4-(pyrrolidine-1-sulfonyl)phenyl]benzamide |
| 48595 | YOP | 0 | C8 H12 N2 O2 | InChI=1S/C8H12N2O2/c9-7(5 -11)4-6-2-1-3-10-8(6)12/h 1-3,7,11H,4-5,9H2,(H,10,1 2)/t7-/m0/s1; QZSOIZRKOUQRHW-ZETCQYMHSA-N |
C1=CNC(=O)C(=C1)C[C@@H](CO)N; N[C@H](CO) CC1=CC=CNC1=O; O=C1NC=CC=C1CC(N)CO; C1=C NC(=O)C(=C1)CC(CO)N; N[CH](CO)CC1=CC=CNC 1=O |
3-[(2S)-2-amino-3-hydroxypropyl]pyridin-2(5H)-one |
| 48596 | YOQ CHEMBL5959824 |
1 | C23 H24 Cl N5 O5 S | InChI=1S/C23H24ClN5O5S/c1 -35(32,33)18-9-15(8-17(24 )11-18)12-34-22(31)28-6-4 -23(5-7-28)13-29(14-23)21 (30)16-2-3-19-20(10-16)26 -27-25-19/h2-3,8-11H,4-7, 12-14H2,1H3,(H,25,26,27); KJIYUARBMWVZFP-UHFFFAOYSA-N |
CS(=O)(=O)c1cc(cc(c1)Cl)COC(=O)N2CCC3(CC 2)CN(C3)C(=O)c4ccc5c(c4)nn[nH]5; CS(=O)( =O)c1cc(cc(Cl)c1)COC(=O)N1CCC2(CC1)CN(C2 )C(=O)c1cc2nn[NH]c2cc1; C[S](=O)(=O)c1cc (Cl)cc(COC(=O)N2CCC3(CC2)CN(C3)C(=O)c4cc c5[nH]nnc5c4)c1 |
[3-chloro-5-(methanesulfonyl)phenyl]methyl 2-(1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate |
| 48597 | YOR | 4 | C27 H23 N3 O3 S | InChI=1S/C27H23N3O3S/c1-1 5-6-2-3-7-18(15)25-24-20( 26(31)30-25)10-16(28-17-1 2-33-13-17)11-22(24)29-27 (32)21-14-34-23-9-5-4-8-1 9(21)23/h2-11,14,17,25,28 H,12-13H2,1H3,(H,29,32)(H ,30,31)/t25-/m0/s1; GQTFJOHRQMWEAZ-VWLOTQADSA-N |
Cc1ccccc1[C@@H]2NC(=O)c3cc(NC4COC4)cc(NC (=O)c5csc6ccccc56)c23; Cc1ccccc1C1NC(=O) c2cc(NC3COC3)cc(NC(=O)c3csc4ccccc43)c21; Cc1ccccc1C2c3c(cc(cc3NC(=O)c4csc5c4cccc 5)NC6COC6)C(=O)N2; Cc1ccccc1[C@H]2c3c(cc (cc3NC(=O)c4csc5c4cccc5)NC6COC6)C(=O)N2; Cc1ccccc1[CH]2NC(=O)c3cc(NC4COC4)cc(NC( =O)c5csc6ccccc56)c23 |
N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide |
| 48598 | YOS CHEMBL3668554 |
1 | C27 H30 F N3 O3 | InChI=1S/C27H30FN3O3/c1-3 4-25-7-4-19(28)15-22(25)2 1-8-11-29-27-23(21)16-24( 30-27)18-9-12-31(13-10-18 )20-5-2-17(3-6-20)14-26(3 2)33/h4,7-9,11,15-17,20H, 2-3,5-6,10,12-14H2,1H3,(H ,29,30)(H,32,33)/t17-,20-; DZZGVCFHAAYUAE-IRJFHVNHSA-N |
COc1ccc(F)cc1c2ccnc3[nH]c(cc23)C4=CCN(CC 4)[CH]5CC[CH](CC5)CC(O)=O; COc1ccc(cc1c2 ccnc3c2cc([nH]3)C4=CCN(CC4)C5CCC(CC5)CC( =O)O)F; COc1ccc(F)cc1c2ccnc3[nH]c(cc23)C 4=CCN(CC4)[C@H]5CC[C@@H](CC5)CC(O)=O; Fc 1cc(c(OC)cc1)c1ccnc2[NH]c(cc12)C1=CCN(CC 1)C1CCC(CC(=O)O)CC1 |
[(1r,4r)-4-{4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydropyridin-1(2H)-yl}cyclohexyl]acetic acid |
| 48599 | YOT | 2 | C20 H16 N4 O4 | InChI=1S/C20H16N4O4/c25-1 7-8-7-15(19(26)22-17)24-1 0-11-9-12(5-6-13(11)20(24 )27)21-18-14-3-1-2-4-16(1 4)28-23-18/h1-6,9,15H,7-8 ,10H2,(H,21,23)(H,22,25,2 6)/t15-/m0/s1; AJUZTJBGJWQZFW-HNNXBMFYSA-N |
O=C1CC[C@H](N2Cc3cc(Nc4noc5ccccc45)ccc3C 2=O)C(=O)N1; O=C1CC[CH](N2Cc3cc(Nc4noc5c cccc45)ccc3C2=O)C(=O)N1; c1ccc2c(c1)c(no 2)Nc3ccc4c(c3)CN(C4=O)C5CCC(=O)NC5=O; c1 ccc2c(c1)c(no2)Nc3ccc4c(c3)CN(C4=O)[C@H] 5CCC(=O)NC5=O; O=C1NC(=O)CCC1N1Cc2cc(ccc 2C1=O)Nc1noc2ccccc21 |
(3S)-3-{5-[(1,2-benzoxazol-3-yl)amino]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}piperidine-2,6-dione |
| 48600 | YOV CHEMBL4848138 |
1 | C15 H19 Cl N4 O | InChI=1S/C15H19ClN4O/c1-1 9(2)9-8-11-4-6-12(7-5-11) 18-13-10-17-20(3)15(21)14 (13)16/h4-7,10,18H,8-9H2, 1-3H3; GMOXVZIZCRBKJB-UHFFFAOYSA-N |
CN1C(=O)C(=C(C=N1)Nc2ccc(cc2)CCN(C)C)Cl; CN(C)CCc1ccc(NC2=C(Cl)C(=O)N(C)N=C2)cc1 ; CN1N=CC(Nc2ccc(CCN(C)C)cc2)=C(Cl)C1=O |
4-chloro-5-{4-[2-(dimethylamino)ethyl]anilino}-2-methylpyridazin-3(2H)-one |