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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 48001 | Y7O | 2 | C18 H18 N4 O2 | InChI=1S/C18H18N4O2/c1-21 -16(19-20-18(21)24)12-17( 23)22(15-10-6-3-7-11-15)1 3-14-8-4-2-5-9-14/h2-11H, 12-13H2,1H3,(H,20,24); VRIJCYXVAGJSGQ-UHFFFAOYSA-N |
CN1C(=O)NN=C1CC(=O)N(Cc1ccccc1)c1ccccc1; CN1C(=NNC1=O)CC(=O)N(Cc2ccccc2)c3ccccc3 ; CN1C(=O)NN=C1CC(=O)N(Cc2ccccc2)c3ccccc 3 |
N-benzyl-2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-phenylacetamide |
| 48002 | Y7Q | 1 | C30 H38 N4 O2 S | InChI=1S/C30H38N4O2S/c1-2 2-18-23(2)30(24(3)19-22)3 7(35,36)33-26-15-16-28-27 (20-26)32-29(14-10-5-4-6- 11-17-31)34(28)21-25-12-8 -7-9-13-25/h7-9,12-13,15- 16,18-20,33H,4-6,10-11,14 ,17,21,31H2,1-3H3; WNZAHNXQYIIBNB-UHFFFAOYSA-N |
Cc1cc(C)c(c(C)c1)[S](=O)(=O)Nc2ccc3n(Cc4 ccccc4)c(CCCCCCCN)nc3c2; Cc1cc(c(c(c1)C) S(=O)(=O)Nc2ccc3c(c2)nc(n3Cc4ccccc4)CCCC CCCN)C |
~{N}-[2-(7-azanylheptyl)-1-(phenylmethyl)benzimidazol-5-yl]-2,4,6-trimethyl-benzenesulfonamide |
| 48003 | Y7R CHEMBL3184169 ZINC000001719908 |
2 | C17 H28 O2 | InChI=1S/C17H28O2/c1-14(2 )8-6-9-15(3)10-7-11-16(4) 12-13-19-17(5)18/h8,10,12 H,6-7,9,11,13H2,1-5H3/b15 -10+,16-12+; ZGIGZINMAOQWLX-NCZFFCEISA-N |
CC(=O)OC\C=C(C)\CC/C=C(C)/CCC=C(C)C; CC( =O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C; CC(= CCC/C(=C/CC/C(=C/COC(=O)C)/C)/C)C; CC(=C CCC(=CCCC(=CCOC(=O)C)C)C)C; CC(=O)OCC=C( C)CCC=C(C)CCC=C(C)C |
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate; (2E,6E)-farnesyl acetate |
| 48004 | Y7S | 7 | C15 H21 N2 O7 P | InChI=1S/C15H21N2O7P/c1-8 -3-10(15(19)20)4-13(8)17- 6-12-11(7-24-25(21,22)23) 5-16-9(2)14(12)18/h4-5,8, 10,17-18H,3,6-7H2,1-2H3,( H,19,20)(H2,21,22,23)/t8- ,10+/m0/s1; LZIGREAGJMTTOE-WCBMZHEXSA-N |
C[CH]1C[CH](C=C1NCc2c(O)c(C)ncc2CO[P](O) (O)=O)C(O)=O; C[C@H]1C[C@H](C=C1NCc2c(O) c(C)ncc2CO[P](O)(O)=O)C(O)=O; Cc1c(c(c(c n1)COP(=O)(O)O)CNC2=CC(CC2C)C(=O)O)O; Cc 1c(c(c(cn1)COP(=O)(O)O)CNC2=C[C@@H](C[C@ @H]2C)C(=O)O)O; Oc1c(CNC2=CC(CC2C)C(=O)O )c(cnc1C)COP(=O)(O)O |
(1~{R},3~{S},4~{R})-3-methyl-4-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclopentane-1-carboxylic acid |
| 48005 | Y7T | 1 | C25 H23 F N8 O2 | InChI=1S/C25H23FN8O2/c1-1 7(35)31-6-8-32(9-7-31)21- 4-5-24-22(11-21)25(36)33( 16-28-24)14-20-15-34(30-2 9-20)13-18-2-3-19(12-27)2 3(26)10-18/h2-5,10-11,15- 16H,6-9,13-14H2,1H3; FALMHAHJTTZSNA-UHFFFAOYSA-N |
CC(=O)N1CCN(CC1)c1ccc2N=CN(Cc3cn(Cc4cc(F )c(C#N)cc4)nn3)C(=O)c2c1; CC(=O)N1CCN(CC 1)c2ccc3c(c2)C(=O)N(C=N3)Cc4cn(nn4)Cc5cc c(c(c5)F)C#N; CC(=O)N1CCN(CC1)c2ccc3N=CN (Cc4cn(Cc5ccc(C#N)c(F)c5)nn4)C(=O)c3c2 |
4-[(4-{[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]methyl}-1H-1,2,3-triazol-1-yl)methyl]-2-fluorobenzonitrile |
| 48006 | Y7U CHEMBL3526970 |
2 | C9 H10 F2 N2 O5 | InChI=1S/C9H10F2N2O5/c10- 9(11)6(16)4(3-14)18-7(9)1 3-2-1-5(15)12-8(13)17/h1- 2,4,6-7,14,16H,3H2,(H,12, 15,17); FIRDBEQIJQERSE-UHFFFAOYSA-N |
C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)(F)F; C 1=CN(C(=O)NC1=O)[C@H]2C([C@@H]([C@H](O2) CO)O)(F)F; OC[CH]1O[CH](N2C=CC(=O)NC2=O) C(F)(F)[CH]1O; OC[C@H]1O[C@@H](N2C=CC(=O )NC2=O)C(F)(F)[C@@H]1O |
2',2'-Difluorodeoxyuridine; 1-[(2~{R},4~{R},5~{R})-3,3-bis(fluoranyl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]pyrimidine-2,4-dione |
| 48007 | Y7V ZINC000000407029 |
1 | C6 H4 F I | InChI=1S/C6H4FI/c7-5-2-1- 3-6(8)4-5/h1-4H; VSKSBSORLCDRHS-UHFFFAOYSA-N |
Fc1cccc(I)c1; c1cc(cc(c1)I)F | 1-fluoranyl-3-iodanyl-benzene |
| 48008 | Y7W CHEMBL4650485 DB17472 |
2 | C22 H21 F4 N5 O3 | InChI=1S/C22H21F4N5O3/c1- 11(22(24,25)26)31-19(27)1 7(20(28)32)18(30-31)13-5- 3-12(4-6-13)10-29-21(33)1 5-9-14(23)7-8-16(15)34-2/ h3-9,11H,10,27H2,1-2H3,(H 2,28,32)(H,29,33)/t11-/m0 /s1; FWZAWAUZXYCBKZ-NSHDSACASA-N |
COc1ccc(F)cc1C(=O)NCc2ccc(cc2)c3nn([C@@H ](C)C(F)(F)F)c(N)c3C(N)=O; COc1ccc(F)cc1 C(=O)NCc2ccc(cc2)c3nn([CH](C)C(F)(F)F)c( N)c3C(N)=O; CC(C(F)(F)F)n1c(c(c(n1)c2ccc (cc2)CNC(=O)c3cc(ccc3OC)F)C(=O)N)N; C[C@ @H](C(F)(F)F)n1c(c(c(n1)c2ccc(cc2)CNC(=O )c3cc(ccc3OC)F)C(=O)N)N; FC(F)(F)C(C)n1n c(c2ccc(CNC(=O)c3cc(F)ccc3OC)cc2)c(c1N)C (N)=O |
pirtobrutinib; 5-amino-3-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrazole-4-carboxamide |
| 48009 | Y7X | 1 | C11 H7 Br F3 N3 | InChI=1S/C11H7BrF3N3/c12- 9-10(16)17-5-8(18-9)6-1-3 -7(4-2-6)11(13,14)15/h1-5 H,(H2,16,17); SHQIPPUSGCYKMU-UHFFFAOYSA-N |
Brc1nc(cnc1N)c1ccc(cc1)C(F)(F)F; c1cc(cc c1c2cnc(c(n2)Br)N)C(F)(F)F; Nc1ncc(nc1Br )c2ccc(cc2)C(F)(F)F |
3-bromo-5-[4-(trifluoromethyl)phenyl]pyrazin-2-amine |
| 48010 | Y7Y | 1 | C13 H20 N2 O5 S | InChI=1S/C13H20N2O5S/c1-1 9-10(16)6-4-3-5-9-11-8(7- 21-9)15(12(17)14-11)13(18 )20-2/h8-9,11H,3-7H2,1-2H 3,(H,14,17)/t8-,9-,11-/m0 /s1; BNKOHWLXGAGMAQ-QXEWZRGKSA-N |
COC(=O)CCCCC1C2C(CS1)N(C(=O)N2)C(=O)OC; COC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)N(C(=O )N2)C(=O)OC; COC(=O)CCCC[C@@H]1SC[C@H]2[ C@@H]1NC(=O)N2C(=O)OC; O=C(OC)CCCCC1SCC2 N(C(=O)OC)C(=O)NC12; COC(=O)CCCC[CH]1SC[ CH]2[CH]1NC(=O)N2C(=O)OC |
methyl (3aS,4S,6aR)-4-(5-methoxy-5-oxopentyl)-2-oxohexahydro-1H-thieno[3,4-d]imidazole-1-carboxylate |
| 48011 | Y7Z | 0 | C34 H30 N4 | InChI=1S/C34H30N4/c1-3-10 -33-29(8-1)31-16-18-37(33 )23-27-6-5-7-28(20-27)24- 38-19-17-32(30-9-2-4-11-3 4(30)38)36-22-26-14-12-25 (13-15-26)21-35-31/h1-20, 35-36H,21-24H2; QNQPSDPFYHANOS-UHFFFAOYSA-N |
c1cc2cc(c1)C[N]3=C4C=CC=CC4=C(C=C3)NCc5c cc(cc5)CNC6=C7C=CC=CC7=[N](C2)C=C6; C1Nc 2cc[n](Cc3cccc(C[n]4ccc(NCc5ccc1cc5)c6cc ccc46)c3)c7ccccc27 |
UCL1684 |
| 48012 | Y80 CHEMBL3589468 ZINC000013847054 |
1 | C24 H20 N2 O3 | InChI=1S/C24H20N2O3/c1-29 -19-13-11-17(12-14-19)15- 20(18-7-3-2-4-8-18)24(28) 26-16-23(27)25-21-9-5-6-1 0-22(21)26/h2-15H,16H2,1H 3,(H,25,27)/b20-15+; WQITZMVRSQPEBE-HMMYKYKNSA-N |
O=C1CN(c2c(N1)cccc2)C(=O)C(c3ccccc3)=[C@ H]c4ccc(cc4)OC; COc1ccc(cc1)C=C(C(=O)N2C C(=O)Nc3ccccc23)c4ccccc4; COc1ccc(cc1)\C =C(\C(=O)N2CC(=O)Nc3ccccc23)c4ccccc4; CO c1ccc(cc1)C=C(c2ccccc2)C(=O)N3CC(=O)Nc4c 3cccc4; COc1ccc(cc1)/C=C(\c2ccccc2)/C(=O )N3CC(=O)Nc4c3cccc4 |
4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one |
| 48013 | Y81 CHEMBL3589485 |
1 | C20 H15 N3 O2 | InChI=1S/C20H15N3O2/c24-1 9-13-23(18-9-5-4-8-17(18) 22-19)20(25)16-10-15(11-2 1-12-16)14-6-2-1-3-7-14/h 1-12H,13H2,(H,22,24); JAGBWIHWQBQGAX-UHFFFAOYSA-N |
O=C1CN(C(=O)c2cncc(c2)c3ccccc3)c4ccccc4N 1; c1ccc(cc1)c2cc(cnc2)C(=O)N3CC(=O)Nc4c 3cccc4; O=C(N1CC(Nc2c1cccc2)=O)c3cncc(c3 )c4ccccc4 |
4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one |
| 48014 | Y82 CHEMBL3679408 ZINC000096169941 |
20 | C17 H20 N4 O | InChI=1S/C17H20N4O/c22-17 -12-2-1-3-13-16(12)14(19- 18-13)6-9-21(17)15-10-20- 7-4-11(15)5-8-20/h1-3,11, 15H,4-10H2,(H,18,19)/t15- /m1/s1; WHLXDRXTKZLGFK-OAHLLOKOSA-N |
O=C1c2cccc3[NH]nc(CCN1C1CN4CCC1CC4)c23; c1cc2c3c(c1)[nH]nc3CCN(C2=O)[C@@H]4CN5CC C4CC5; O=C1N(CCc2n[nH]c3cccc1c23)[CH]4CN 5CCC4CC5; O=C1N(CCc2n[nH]c3cccc1c23)[C@@ H]4CN5CCC4CC5; c1cc2c3c(c1)[nH]nc3CCN(C2 =O)C4CN5CCC4CC5 |
5-[(1R,3S,4R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indazol-6-one |
| 48015 | Y83 | 1 | C31 H37 N5 O3 S | InChI=1S/C31H37N5O3S/c1-3 1(2,3)39-30(38)36-25(16-2 3-19-33-27-14-8-7-13-26(2 3)27)20-40-21-28(35-24-11 -5-4-6-12-24)29(37)34-18- 22-10-9-15-32-17-22/h4-15 ,17,19,25,28,33,35H,16,18 ,20-21H2,1-3H3,(H,34,37)( H,36,38)/t25-,28+/m0/s1; YCHZAYWZVPKZNW-LBNVMWSVSA-N |
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2c1cccc2) CSC[C@H](C(=O)NCc3cccnc3)Nc4ccccc4; CC(C )(C)OC(=O)NC(CSCC(C(=O)NCc1cnccc1)Nc2ccc cc2)Cc4c3c(cccc3)nc4; CC(C)(C)OC(=O)N[C@ H](CSC[C@@H](Nc1ccccc1)C(=O)NCc2cccnc2)C c3c[nH]c4ccccc34; CC(C)(C)OC(=O)NC(Cc1c[ nH]c2c1cccc2)CSCC(C(=O)NCc3cccnc3)Nc4ccc cc4; CC(C)(C)OC(=O)N[CH](CSC[CH](Nc1cccc c1)C(=O)NCc2cccnc2)Cc3c[nH]c4ccccc34 |
tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate |
| 48016 | Y84 ZINC000001680348 |
1 | C10 H7 F | InChI=1S/C10H7F/c11-10-7- 3-5-8-4-1-2-6-9(8)10/h1-7 H; CWLKTJOTWITYSI-UHFFFAOYSA-N |
Fc1cccc2ccccc12; c1ccc2c(c1)cccc2F | 1-fluoranylnaphthalene |
| 48017 | Y85 | 1 | C17 H20 Cl N O | InChI=1S/C17H20ClNO/c1-12 -9-16(14(10-15(12)18)17(2 ,3)4)20-11-13-7-5-6-8-19- 13/h5-10H,11H2,1-4H3; KQIGLGDKJBBQKD-UHFFFAOYSA-N |
Cc1cc(c(cc1Cl)C(C)(C)C)OCc2ccccn2; Cc1cc (OCc2ccccn2)c(cc1Cl)C(C)(C)C; CC(C)(C)c1 cc(Cl)c(C)cc1OCc1ccccn1 |
2-[(2-tert-butyl-4-chloro-5-methylphenoxy)methyl]pyridine |
| 48018 | Y86 | 2 | C40 H73 O8 P | InChI=1S/C40H73O8P/c1-3-5 -7-9-11-13-15-17-19-21-23 -25-27-29-31-33-35-40(42) 48-38(37-47-49(43,44)45)3 6-46-39(41)34-32-30-28-26 -24-22-20-18-16-14-12-10- 8-6-4-2/h6,8,12,14,18,20, 38H,3-5,7,9-11,13,15-17,1 9,21-37H2,1-2H3,(H2,43,44 ,45)/b8-6+,14-12-,20-18-/ t38-/m1/s1; KFUUFNCFVCOTMA-YBEDGUJDSA-N |
O=C(OC(COP(O)(O)=O)COC(=O)CCCCCCC/C=C\C/ C=C\C\C=C\CC)CCCCCCCCCCCCCCCCCC; CCCCCCC CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C= C\C/C=C\C/C=C/CC)COP(=O)(O)O; CCCCCCCCCC CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C \C=C/C/C=C/CC)CO[P](O)(O)=O; CCCCCCCCCCC CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=C CC)COP(=O)(O)O; CCCCCCCCCCCCCCCCCCC(=O)O [CH](COC(=O)CCCCCCCC=CCC=CCC=CCC)CO[P](O )(O)=O |
[(2~{R})-1-[(9~{Z},12~{Z},15~{E})-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxy-propan-2-yl] nonadecanoate |
| 48019 | Y87 CHEMBL1876826 ZINC000000402617 |
1 | C6 H4 Br F | InChI=1S/C6H4BrF/c7-5-1-3 -6(8)4-2-5/h1-4H; AITNMTXHTIIIBB-UHFFFAOYSA-N |
c1cc(ccc1F)Br; Fc1ccc(Br)cc1 | 1-bromanyl-4-fluoranyl-benzene |
| 48020 | Y88 | 1 | C20 H20 F3 N5 O | InChI=1S/C20H20F3N5O/c1-1 4(20(21,22)23)16-4-2-15(3 -5-16)12-19(29)28-10-8-27 (9-11-28)18-7-6-17(13-24) 25-26-18/h2-7,14H,8-12H2, 1H3/t14-/m1/s1; VYMLCXOMLAPNOR-CQSZACIVSA-N |
C[C@H](c1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C #N)cc1)C(F)(F)F; O=C(Cc1ccc(cc1)C(C)C(F) (F)F)N1CCN(CC1)c1ccc(C#N)nn1; C[CH](c1cc c(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1)C(F) (F)F; C[C@H](c1ccc(cc1)CC(=O)N2CCN(CC2)c 3ccc(nn3)C#N)C(F)(F)F; CC(c1ccc(cc1)CC(= O)N2CCN(CC2)c3ccc(nn3)C#N)C(F)(F)F |
6-[4-({4-[(2R)-1,1,1-trifluoropropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile |
| 48021 | Y89 CHEMBL5590794 |
1 | C19 H21 Cl N4 O | InChI=1S/C19H21ClN4O/c20- 17-7-8-18(22-21-17)23-9-1 1-24(12-10-23)19(25)13-14 -1-3-15(4-2-14)16-5-6-16/ h1-4,7-8,16H,5-6,9-13H2; OKOBREVQPHXIFW-UHFFFAOYSA-N |
Clc1ccc(nn1)N2CCN(CC2)C(=O)Cc3ccc(cc3)C4 CC4; c1cc(ccc1CC(=O)N2CCN(CC2)c3ccc(nn3) Cl)C4CC4; O=C(Cc1ccc(cc1)C1CC1)N1CCN(CC1 )c1ccc(Cl)nn1 |
1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-(4-cyclopropylphenyl)ethan-1-one |
| 48022 | Y8A CHEMBL4758939 |
4 | C20 H19 Cl N2 O | InChI=1S/C20H19ClN2O/c1-1 3-20-17(9-10-22-13)18-11- 16(24-2)7-8-19(18)23(20)1 2-14-3-5-15(21)6-4-14/h3- 8,11H,9-10,12H2,1-2H3; SRMUEFRMPPZYOH-UHFFFAOYSA-N |
COc1ccc2n(Cc3ccc(Cl)cc3)c4C(=NCCc4c2c1)C ; c1c2c(ccc1OC)n(c3c2CCN=C3C)Cc4ccc(cc4) Cl; CC1=NCCc2c1n(c3c2cc(cc3)OC)Cc4ccc(cc 4)Cl |
9-[(4-chlorophenyl)methyl]-6-methoxy-1-methyl-4,9-dihydro-3H-beta-carboline |
| 48023 | Y8B CHEMBL464497 ZINC000040867190 |
1 | C23 H23 N3 O2 S | InChI=1S/C23H23N3O2S/c1-1 6-11-17(2)23(18(3)12-16)2 9(27,28)25-20-9-10-22-21( 13-20)24-15-26(22)14-19-7 -5-4-6-8-19/h4-13,15,25H, 14H2,1-3H3; NZGPNMYYBHSCBR-UHFFFAOYSA-N |
Cc1cc(C)c(c(C)c1)[S](=O)(=O)Nc2ccc3n(Cc4 ccccc4)cnc3c2; Cc1cc(c(c(c1)C)S(=O)(=O)N c2ccc3c(c2)ncn3Cc4ccccc4)C |
2,4,6-trimethyl-~{N}-[1-(phenylmethyl)benzimidazol-5-yl]benzenesulfonamide |
| 48024 | Y8C ZINC000116450174 |
1 | C19 H21 Cl N6 O | InChI=1S/C19H21ClN6O/c20- 13-3-1-4-14(9-13)22-10-17 (27)25-15-5-2-8-26(11-15) 19-16-6-7-21-18(16)23-12- 24-19/h1,3-4,6-7,9,12,15, 22H,2,5,8,10-11H2,(H,25,2 7)(H,21,23,24)/t15-/m1/s1; SPSNKQVUYDXOGY-OAHLLOKOSA-N |
c1cc(cc(c1)Cl)NCC(=O)N[C@@H]2CCCN(C2)c3c 4cc[nH]c4ncn3; Clc1cccc(c1)NCC(=O)NC1CCC N(C1)c1ncnc2[NH]ccc12; Clc1cccc(NCC(=O)N [CH]2CCCN(C2)c3ncnc4[nH]ccc34)c1; Clc1cc cc(NCC(=O)N[C@@H]2CCCN(C2)c3ncnc4[nH]ccc 34)c1; c1cc(cc(c1)Cl)NCC(=O)NC2CCCN(C2)c 3c4cc[nH]c4ncn3 |
N~2~-(3-chlorophenyl)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]glycinamide |
| 48025 | Y8D ZINC000000407030 |
1 | C6 H4 F I | InChI=1S/C6H4FI/c7-5-1-3- 6(8)4-2-5/h1-4H; KGNQDBQYEBMPFZ-UHFFFAOYSA-N |
Fc1ccc(I)cc1; c1cc(ccc1F)I | 1-fluoranyl-4-iodanyl-benzene |
| 48026 | Y8E CHEMBL5826457 |
1 | C21 H23 Cl N4 O4 | InChI=1S/C21H23ClN4O4/c1- 13-9-18(30-12-19-24-25-21 (28)26(19)2)16(11-17(13)2 2)14-5-4-6-15(10-14)20(27 )23-7-8-29-3/h4-6,9-11H,7 -8,12H2,1-3H3,(H,23,27)(H ,25,28); MTQYJJZLFPTHLU-UHFFFAOYSA-N |
Cc1cc(c(cc1Cl)c2cccc(c2)C(=O)NCCOC)OCC3= NNC(=O)N3C; COCCNC(=O)c1cccc(c1)c2cc(Cl) c(C)cc2OCC3=NNC(=O)N3C; COCCNC(=O)c1cccc (c1)c1cc(Cl)c(C)cc1OCC1=NNC(=O)N1C |
(1M)-5'-chloro-N-(2-methoxyethyl)-4'-methyl-2'-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy][1,1'-biphenyl]-3-carboxamide |
| 48027 | Y8F | 2 | C28 H55 O8 P | InChI=1S/C28H55O8P/c1-3-5 -7-9-11-13-15-17-19-21-23 -28(30)36-26(25-35-37(31, 32)33)24-34-27(29)22-20-1 8-16-14-12-10-8-6-4-2/h26 H,3-25H2,1-2H3,(H2,31,32, 33)/t26-/m0/s1; HSXSRFZJKUWGTG-SANMLTNESA-N |
CCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCC C)CO[P](O)(O)=O; CCCCCCCCCCCCC(=O)O[C@@H ](COC(=O)CCCCCCCCCCC)CO[P](O)(O)=O; CCCC CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(= O)(O)O; CCCCCCCCCCCCC(=O)O[C@@H](COC(=O) CCCCCCCCCCC)COP(=O)(O)O |
[(2~{S})-1-dodecanoyloxy-3-phosphonooxy-propan-2-yl] tridecanoate |
| 48028 | Y8G ZINC000002004015 |
1 | C8 H12 S | InChI=1S/C8H12S/c1-2-3-5- 8-6-4-7-9-8/h4,6-7H,2-3,5 H2,1H3; MNDZHERKKXUTOE-UHFFFAOYSA-N |
CCCCc1cccs1; CCCCc1sccc1 | 2-butylthiophene |
| 48029 | Y8H | 1 | C21 H24 Cl2 N6 O | InChI=1S/C21H24Cl2N6O/c1- 28(21-18-5-6-24-20(18)26- 13-27-21)17-4-2-3-7-29(12 -17)19(30)11-25-16-9-14(2 2)8-15(23)10-16/h5-6,8-10 ,13,17,25H,2-4,7,11-12H2, 1H3,(H,24,26,27)/t17-/m1/ s1; OGVYBLOWEVEGIK-QGZVFWFLSA-N |
CN(c1c2cc[nH]c2ncn1)C3CCCCN(C3)C(=O)CNc4 cc(cc(c4)Cl)Cl; CN(c1c2cc[nH]c2ncn1)[C@@ H]3CCCCN(C3)C(=O)CNc4cc(cc(c4)Cl)Cl; CN( [CH]1CCCCN(C1)C(=O)CNc2cc(Cl)cc(Cl)c2)c3 ncnc4[nH]ccc34; CN([C@@H]1CCCCN(C1)C(=O) CNc2cc(Cl)cc(Cl)c2)c3ncnc4[nH]ccc34; O=C (CNc1cc(Cl)cc(Cl)c1)N1CCCCC(C1)N(C)c1ncn c2[NH]ccc21 |
2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl}ethan-1-one |
| 48030 | Y8I CHEMBL186858 ZINC000000358476 |
12 | C6 H4 Br2 O | InChI=1S/C6H4Br2O/c7-4-1- 2-6(9)5(8)3-4/h1-3,9H; FAXWFCTVSHEODL-UHFFFAOYSA-N |
c1cc(c(cc1Br)Br)O; Oc1ccc(Br)cc1Br | 2,4-bis(bromanyl)phenol |
| 48031 | Y8J ZINC000002034874 |
1 | C9 H13 N | InChI=1S/C9H13N/c1-2-3-5- 9-6-4-7-10-8-9/h4,6-8H,2- 3,5H2,1H3; QSNMFWFDOFQASV-UHFFFAOYSA-N |
CCCCc1cccnc1 | 3-butylpyridine |
| 48032 | Y8K CHEMBL5756519 |
1 | C23 H24 F3 N3 O6 S | InChI=1S/C23H24F3N3O6S/c1 -22-13-28(20(30)16-4-8-19 (9-5-16)36(27,32)33)10-17 (22)11-29(14-22)21(31)34- 12-15-2-6-18(7-3-15)35-23 (24,25)26/h2-9,17H,10-14H 2,1H3,(H2,27,32,33)/t17?, 22-/m1/s1; BGHGKELMYMNCFY-IVAFLUGOSA-N |
C[C]12CN(C[CH]1CN(C2)C(=O)c3ccc(cc3)[S]( N)(=O)=O)C(=O)OCc4ccc(OC(F)(F)F)cc4; CC1 2CN(CC1CN(C2)C(=O)OCc3ccc(cc3)OC(F)(F)F) C(=O)c4ccc(cc4)S(=O)(=O)N; C[C@@]12CN(C[ C@H]1CN(C2)C(=O)c3ccc(cc3)[S](N)(=O)=O)C (=O)OCc4ccc(OC(F)(F)F)cc4; C[C@]12CN(C[C @@H]1CN(C2)C(=O)OCc3ccc(cc3)OC(F)(F)F)C( =O)c4ccc(cc4)S(=O)(=O)N; NS(=O)(=O)c1ccc (cc1)C(=O)N1CC2CN(CC2(C)C1)C(=O)OCc1ccc( OC(F)(F)F)cc1 |
[4-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-3a-methyl-5-(4-sulfamoylbenzoyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate |
| 48033 | Y8L ZINC000095921426 |
1 | C19 H22 N6 O S | InChI=1S/C19H22N6OS/c1-13 -17(27-19(26)24(13)2)16-7 -8-21-18(23-16)22-14-3-5- 15(6-4-14)25-11-9-20-10-1 2-25/h3,5-8,20H,4,9-12H2, 1-2H3/b22-14+; SNCJEJRBHBIGKH-HYARGMPZSA-N |
CC1=C(SC(=O)N1C)c2ccnc(n2)N=C3CC=C(C=C3) N4CCNCC4; O=C4SC(c3nc(/N=C2\C=CC(N1CCNCC 1)=CC2)ncc3)=C(N4C)C; CN1C(=O)SC(=C1C)c2 ccnc(N=C3CC=C(C=C3)N4CCNCC4)n2 |
3,4-DIMETHYL-5-(2-{[(1Z)-4-PIPERAZIN-1-YLCYCLOHEXA-2,4-DIEN-1-YLIDENE]AMINO}PYRIMIDIN-4-YL)-1,3-THIAZOL-2(3H)-ONE |
| 48034 | Y8M ZINC000039290761 |
1 | C15 H17 N | InChI=1S/C15H17N/c16-15-1 1-9-14(10-12-15)8-4-7-13- 5-2-1-3-6-13/h1-3,5-6,9-1 2H,4,7-8,16H2; DKHXRITYSLFMSU-UHFFFAOYSA-N |
c1ccc(cc1)CCCc2ccc(cc2)N; Nc1ccc(CCCc2cc ccc2)cc1 |
4-(3-phenylpropyl)aniline |
| 48035 | Y8N | 5 | C35 H35 F6 N7 O2 S | InChI=1S/C35H35F6N7O2S/c1 -4-25(49)47-13-18(3)48(14 -17(47)2)32-21-10-23(35(3 9,40)41)27(20-6-7-24(37)3 0-26(20)22(12-42)31(43)51 -30)28(38)29(21)44-33(45- 32)50-16-34-8-5-9-46(34)1 5-19(36)11-34/h6-7,10,17- 19H,4-5,8-9,11,13-16,43H2 ,1-3H3/t17-,18+,19-,34+/m 1/s1; DWYHZCOHGXYZHA-VHJOERAISA-N |
CCC(=O)N1C[C@@H](N(C[C@H]1C)c2c3cc(c(c(c 3nc(n2)OC[C@@]45CCCN4C[C@@H](C5)F)F)c6cc c(c7c6c(c(s7)N)C#N)F)C(F)(F)F)C; CCC(=O) N1CC(C)N(CC1C)c1nc(OCC23CCCN3CC(F)C2)nc2 c1cc(c(c1ccc(F)c3sc(N)c(C#N)c13)c2F)C(F) (F)F; CCC(=O)N1C[CH](C)N(C[CH]1C)c2nc(OC [C]34CCCN3C[CH](F)C4)nc5c(F)c(c6ccc(F)c7 sc(N)c(C#N)c67)c(cc25)C(F)(F)F; CCC(=O)N 1CC(N(CC1C)c2c3cc(c(c(c3nc(n2)OCC45CCCN4 CC(C5)F)F)c6ccc(c7c6c(c(s7)N)C#N)F)C(F)( F)F)C; CCC(=O)N1C[C@H](C)N(C[C@H]1C)c2nc (OC[C@@]34CCCN3C[C@H](F)C4)nc5c(F)c(c6cc c(F)c7sc(N)c(C#N)c67)c(cc25)C(F)(F)F |
BBO-8520 (bound form); (4P)-2-amino-4-{4-[(2S,5R)-2,5-dimethyl-4-propanoylpiperazin-1-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-6-(trifluoromethyl)quinazolin-7-yl}-7-fluoro-1-benzothiophene-3-carbonitrile |
| 48036 | Y8O | 1 | C24 H37 F2 N5 O4 | InChI=1S/C24H37F2N5O4/c1- 23(2,3)17(30-21(34)18(25) 26)22(35)31-11-14-15(24(1 4,4)5)16(31)20(33)29-13(1 0-27)9-12-7-6-8-28-19(12) 32/h10,12-18,27H,6-9,11H2 ,1-5H3,(H,28,32)(H,29,33) (H,30,34)/b27-10-/t12-,13 -,14-,15-,16-,17+/m0/s1; MSAKMAGHNICQTP-NJLGGNEPSA-N |
CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F )F)C(=O)NC(CC3CCCNC3=O)C=N)C; [H]/N=C\[C @H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H]2[C@@H] 3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NC (=O)C(F)F; CC(C)(C)[C@H](NC(=O)C(F)F)C(= O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C @@H]3CCCNC3=O)C=N)C2(C)C; CC(C)(C)[CH](N C(=O)C(F)F)C(=O)N1C[CH]2[CH]([CH]1C(=O)N [CH](C[CH]3CCCNC3=O)C=N)C2(C)C; CC1(C)C2 C(C(=O)NC(C=N)CC3CCCNC3=O)N(CC21)C(=O)C( NC(=O)C(F)F)C(C)(C)C |
(1R,2S,5S)-3-[N-(difluoroacetyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| 48037 | Y8P | 2 | C16 H25 N2 O7 P | InChI=1S/C16H25N2O7P/c1-9 -3-4-11(16(20)21)5-14(9)1 8-7-13-12(8-25-26(22,23)2 4)6-17-10(2)15(13)19/h6,9 ,11,14,18-19H,3-5,7-8H2,1 -2H3,(H,20,21)(H2,22,23,2 4)/t9-,11?,14+/m0/s1; VMGXIUNFRDERKW-FGBBXPCBSA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H]2CC(CC[ C@@H]2C)C(=O)O)O; C[CH]1CC[CH](C[CH]1NCc 2c(O)c(C)ncc2CO[P](O)(O)=O)C(O)=O; Cc1c( c(c(cn1)COP(=O)(O)O)CNC2CC(CCC2C)C(=O)O) O; C[C@H]1CC[C@H](C[C@H]1NCc2c(O)c(C)ncc 2CO[P](O)(O)=O)C(O)=O; Oc1c(CNC2CC(CCC2C )C(=O)O)c(cnc1C)COP(=O)(O)O |
(3~{S},4~{S})-4-methyl-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclohexene-1-carboxylic acid |
| 48038 | Y8Q | 1 | C27 H31 F3 N4 O4 S | InChI=1S/C27H31F3N4O4S/c1 -17-16-39-25(32-17)14-34( 3)13-19-8-6-10-22(37-4)26 (19)38-15-24(36)33-21(12- 23(35)31-2)18-7-5-9-20(11 -18)27(28,29)30/h5-11,16, 21H,12-15H2,1-4H3,(H,31,3 5)(H,33,36); GRMFBCFCVUZSEE-UHFFFAOYSA-N |
Cc1csc(n1)CN(C)Cc2cccc(c2OCC(=O)N[C@@H]( CC(=O)NC)c3cccc(c3)C(F)(F)F)OC; CNC(=O)C [C@H](NC(=O)COc1c(CN(C)Cc2scc(C)n2)cccc1 OC)c3cccc(c3)C(F)(F)F; CNC(=O)C[CH](NC(= O)COc1c(CN(C)Cc2scc(C)n2)cccc1OC)c3cccc( c3)C(F)(F)F; Cc1csc(CN(C)Cc2cccc(OC)c2OC C(=O)NC(CC(=O)NC)c2cccc(c2)C(F)(F)F)n1; Cc1csc(n1)CN(C)Cc2cccc(c2OCC(=O)NC(CC(=O )NC)c3cccc(c3)C(F)(F)F)OC |
(3R)-3-{2-[2-methoxy-6-({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)phenoxy]acetamido}-N-methyl-3-[3-(trifluoromethyl)phenyl]propanamide |
| 48039 | Y8R CHEMBL73025 |
4 | C8 H10 O3 | InChI=1S/C8H10O3/c1-5(9)8 -6(10)3-2-4-7(8)11/h10H,2 -4H2,1H3; YKOOMGHHVDVJAY-UHFFFAOYSA-N |
CC(=O)C1=C(O)CCCC1=O; CC(=O)C1=C(CCCC1=O )O |
2-ethanoyl-3-oxidanyl-cyclohex-2-en-1-one |
| 48040 | Y8S | 2 | C24 H39 N3 O8 S | InChI=1S/C24H39N3O8S/c1-1 4(2)8-19(27-24(31)35-13-1 7-10-15-4-3-5-16(9-15)11- 17)22(29)26-20(23(30)36(3 2,33)34)12-18-6-7-25-21(1 8)28/h3-4,14-20,23,30H,5- 13H2,1-2H3,(H,25,28)(H,26 ,29)(H,27,31)(H,32,33,34) /t15-,16+,17+,18-,19-,20- ,23+/m0/s1; ZIWRGXZFSGDQST-REFFYEJJSA-N |
CC(C)C[CH](NC(=O)OC[CH]1C[CH]2CC=C[CH](C 1)C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S] (O)(=O)=O; CC(C)C[C@H](NC(=O)OC[C@H]1C[C @@H]2CC=C[C@H](C1)C2)C(=O)N[C@@H](C[C@@H ]3CCNC3=O)[C@H](O)[S](O)(=O)=O; CC(C)CC( C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O) OCC2CC3CC=CC(C3)C2; CC(C)C[C@@H](C(=O)N[ C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC( =O)OC[C@H]2C[C@@H]3CC=C[C@@H](C3)C2 |
(1R,2S)-2-((S)-2-(((((1R,3S,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
| 48041 | Y8U | 1 | C23 H23 Cl F N3 O4 | InChI=1S/C23H23ClFN3O4/c1 -23(2,3)32-22(31)27-8-9-2 8-19(12-27)20(29)26-18-7- 4-13(10-16(18)21(28)30)15 -6-5-14(24)11-17(15)25/h4 -7,10-11,19H,8-9,12H2,1-3 H3,(H,26,29)/t19-/m1/s1; BUYGMXFBMPEQNR-LJQANCHMSA-N |
CC(C)(C)OC(=O)N1CCN2[CH](C1)C(=O)Nc3ccc( cc3C2=O)c4ccc(Cl)cc4F; Clc1ccc(c(F)c1)c1 ccc2NC(=O)C3CN(CCN3C(=O)c2c1)C(=O)OC(C)( C)C; CC(C)(C)OC(=O)N1CCN2[C@H](C1)C(=O)N c3ccc(cc3C2=O)c4ccc(Cl)cc4F; CC(C)(C)OC( =O)N1CCN2C(C1)C(=O)Nc3ccc(cc3C2=O)c4ccc( cc4F)Cl; CC(C)(C)OC(=O)N1CCN2[C@H](C1)C( =O)Nc3ccc(cc3C2=O)c4ccc(cc4F)Cl |
tert-butyl (5S,8M,12aR)-8-(4-chloro-2-fluorophenyl)-6,12-dioxo-3,4,6,11,12,12a-hexahydropyrazino[2,1-c][1,4]benzodiazepine-2(1H)-carboxylate |
| 48042 | Y8V | 2 | C24 H39 N3 O8 S | InChI=1S/C24H39N3O8S/c1-1 4(2)8-19(27-24(31)35-13-1 7-10-15-4-3-5-16(9-15)11- 17)22(29)26-20(23(30)36(3 2,33)34)12-18-6-7-25-21(1 8)28/h3-4,14-20,23,30H,5- 13H2,1-2H3,(H,25,28)(H,26 ,29)(H,27,31)(H,32,33,34) /t15-,16+,17+,18-,19-,20- ,23-/m0/s1; ZIWRGXZFSGDQST-UIEASHSYSA-N |
CC(C)C[CH](NC(=O)OC[CH]1C[CH]2CC=C[CH](C 1)C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S] (O)(=O)=O; CC(C)C[C@@H](C(=O)N[C@@H](C[C @@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O)NC(=O)O C[C@H]2C[C@@H]3CC=C[C@@H](C3)C2; CC(C)C[ C@H](NC(=O)OC[C@H]1C[C@@H]2CC=C[C@H](C1) C2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O )[S](O)(=O)=O; CC(C)CC(C(=O)NC(CC1CCNC1= O)C(O)S(=O)(=O)O)NC(=O)OCC2CC3CC=CC(C3)C 2 |
(1S,2S)-2-((S)-2-(((((1R,3S,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
| 48043 | Y8W | 2 | C12 H21 N O9 | InChI=1S/C12H21NO9/c1-2-8 (18)13-9(5(15)3-6(16)12(2 1)22)11(20)10(19)7(17)4-1 4/h5,7,9-11,14-15,17,19-2 0H,2-4H2,1H3,(H,13,18)(H, 21,22)/t5-,7+,9+,10+,11+/ m0/s1; GWCTWNPFMJSTMF-GGYVPPMGSA-N |
CCC(=O)N[C@H]([C@@H](O)CC(=O)C(O)=O)[C@@ H](O)[C@H](O)[C@H](O)CO; CCC(=O)N[C@H]([ C@H](CC(=O)C(=O)O)O)[C@H]([C@@H]([C@@H]( CO)O)O)O; CCC(=O)N[CH]([CH](O)CC(=O)C(O) =O)[CH](O)[CH](O)[CH](O)CO; CCC(=O)NC(C( CC(=O)C(=O)O)O)C(C(C(CO)O)O)O; OC(C(NC(= O)CC)C(O)CC(=O)C(=O)O)C(O)C(O)CO |
3,5-dideoxy-5-propanamido-D-glycero-D-galacto-non-2-ulosonic acid |
| 48044 | Y8X | 1 | C15 H13 Cl N2 O | InChI=1S/C15H13ClN2O/c1-9 -4-2-5-10(8-9)14-17-12-7- 3-6-11(16)13(12)15(19)18- 14/h2-8,14,17H,1H3,(H,18, 19)/t14-/m0/s1; OBDBCXGMLSMARG-AWEZNQCLSA-N |
Cc1cccc(c1)[C@H]2Nc3cccc(c3C(=O)N2)Cl; C c1cccc(c1)[C@@H]2NC(=O)c3c(Cl)cccc3N2; C c1cccc(c1)C1Nc2cccc(Cl)c2C(=O)N1; Cc1ccc c(c1)C2Nc3cccc(c3C(=O)N2)Cl; Cc1cccc(c1) [CH]2NC(=O)c3c(Cl)cccc3N2 |
(2S)-5-chloro-2-(3-methylphenyl)-2,3-dihydroquinazolin-4(1H)-one |
| 48045 | Y8Y | 2 | C24 H41 N3 O8 S | InChI=1S/C24H41N3O8S/c1-1 4(2)8-19(27-24(31)35-13-1 7-10-15-4-3-5-16(9-15)11- 17)22(29)26-20(23(30)36(3 2,33)34)12-18-6-7-25-21(1 8)28/h14-20,23,30H,3-13H2 ,1-2H3,(H,25,28)(H,26,29) (H,27,31)(H,32,33,34)/t15 -,16+,17+,18-,19-,20-,23+ /m0/s1; PGYROSRJIVXTOE-REFFYEJJSA-N |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1= O)C(O)S(=O)(=O)O)NC(=O)OCC2C[C@@H]3CCC[C @@H](C3)C2; CC(C)C[C@H](NC(=O)OC[C@H]1C[ C@@H]2CCC[C@@H](C2)C1)C(=O)N[C@@H](C[C@@ H]3CCNC3=O)[C@H](O)[S](O)(=O)=O; CC(C)CC (C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O )OCC2CC3CCCC(C3)C2; CC(C)C[CH](NC(=O)OC[ CH]1C[CH]2CCC[CH](C2)C1)C(=O)N[CH](C[CH] 3CCNC3=O)[CH](O)[S](O)(=O)=O |
(1R,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
| 48046 | Y8Z | 1 | C28 H30 Cl F3 N4 O4 | InChI=1S/C28H30ClF3N4O4/c 1-33-24(37)16-35-11-12-36 (23(27(35)40)13-17-5-3-2- 4-6-17)26(39)19-7-9-20(14 -19)34-25(38)18-8-10-22(2 9)21(15-18)28(30,31)32/h2 -6,8,10,15,19-20,23H,7,9, 11-14,16H2,1H3,(H,33,37)( H,34,38)/t19-,20-,23?/m1/ s1; VYTGFXCOUVGDEC-VJOPYQGCSA-N |
CNC(=O)CN1CCN([C@@H](Cc2ccccc2)C1=O)C(=O )[C@H]3CC[C@H](C3)NC(=O)c4ccc(Cl)c(c4)C( F)(F)F; O=C(C1CCC(NC(=O)c2ccc(Cl)c(c2)C( F)(F)F)C1)N1CCN(CC(=O)NC)C(=O)C1Cc1ccccc 1; CNC(=O)CN1CCN(C(C1=O)Cc2ccccc2)C(=O)C 3CCC(C3)NC(=O)c4ccc(c(c4)C(F)(F)F)Cl; CN C(=O)CN1CCN([C@H](C1=O)Cc2ccccc2)C(=O)[C @H]3CC[C@H](C3)NC(=O)c4ccc(c(c4)C(F)(F)F )Cl; CNC(=O)CN1CCN([CH](Cc2ccccc2)C1=O)C (=O)[CH]3CC[CH](C3)NC(=O)c4ccc(Cl)c(c4)C (F)(F)F |
N-[(1R,3R)-3-{(2S)-2-benzyl-4-[2-(methylamino)-2-oxoethyl]-3-oxopiperazine-1-carbonyl}cyclopentyl]-4-chloro-3-(trifluoromethyl)benzamide |
| 48047 | Y90 CHEMBL5593149 |
1 | C20 H20 F N5 O | InChI=1S/C20H20FN5O/c21-1 8-11-15(14-1-2-14)3-4-16( 18)12-20(27)26-9-7-25(8-1 0-26)19-6-5-17(13-22)23-2 4-19/h3-6,11,14H,1-2,7-10 ,12H2; QDOXEUXHHCGQMM-UHFFFAOYSA-N |
c1cc(c(cc1C2CC2)F)CC(=O)N3CCN(CC3)c4ccc( nn4)C#N; O=C(Cc1ccc(cc1F)C1CC1)N1CCN(CC1 )c1ccc(C#N)nn1; Fc1cc(ccc1CC(=O)N2CCN(CC 2)c3ccc(nn3)C#N)C4CC4 |
6-{4-[(4-cyclopropyl-2-fluorophenyl)acetyl]piperazin-1-yl}pyridazine-3-carbonitrile |
| 48048 | Y91 | 2 | C24 H41 N3 O8 S | InChI=1S/C24H41N3O8S/c1-1 4(2)8-19(27-24(31)35-13-1 7-10-15-4-3-5-16(9-15)11- 17)22(29)26-20(23(30)36(3 2,33)34)12-18-6-7-25-21(1 8)28/h14-20,23,30H,3-13H2 ,1-2H3,(H,25,28)(H,26,29) (H,27,31)(H,32,33,34)/t15 -,16+,17+,18-,19-,20-,23- /m0/s1; PGYROSRJIVXTOE-UIEASHSYSA-N |
CC(C)C[C@H](NC(=O)OC[C@H]1C[C@@H]2CCC[C@ @H](C2)C1)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)N C(=O)OCC2C[C@@H]3CCC[C@@H](C3)C2; CC(C)C C(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(= O)OCC2CC3CCCC(C3)C2; CC(C)C[CH](NC(=O)OC [CH]1C[CH]2CCC[CH](C2)C1)C(=O)N[CH](C[CH ]3CCNC3=O)[CH](O)[S](O)(=O)=O |
(1S,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
| 48049 | Y92 CHEMBL5595360 DB21687 |
1 | C19 H20 Cl F N4 O | InChI=1S/C19H20ClFN4O/c20 -17-5-6-18(23-22-17)24-7- 9-25(10-8-24)19(26)12-13- 1-4-15(14-2-3-14)16(21)11 -13/h1,4-6,11,14H,2-3,7-1 0,12H2; GGZFNPBICDFCKG-UHFFFAOYSA-N |
Fc1cc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)ccc1C 4CC4; c1cc(c(cc1CC(=O)N2CCN(CC2)c3ccc(nn 3)Cl)F)C4CC4; O=C(Cc1ccc(C2CC2)c(F)c1)N1 CCN(CC1)c1ccc(Cl)nn1 |
1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-(4-cyclopropyl-3-fluorophenyl)ethan-1-one |
| 48050 | Y93 CHEMBL5595254 |
1 | C20 H23 Cl N4 O | InChI=1S/C20H23ClN4O/c1-1 4-13-24(19-9-8-18(21)22-2 3-19)10-11-25(14)20(26)12 -15-2-4-16(5-3-15)17-6-7- 17/h2-5,8-9,14,17H,6-7,10 -13H2,1H3/t14-/m1/s1; FXRACXMJXSMNQI-CQSZACIVSA-N |
O=C(Cc1ccc(cc1)C1CC1)N1CCN(CC1C)c1ccc(Cl )nn1; C[C@@H]1CN(CCN1C(=O)Cc2ccc(cc2)C3C C3)c4ccc(Cl)nn4; C[CH]1CN(CCN1C(=O)Cc2cc c(cc2)C3CC3)c4ccc(Cl)nn4; CC1CN(CCN1C(=O )Cc2ccc(cc2)C3CC3)c4ccc(nn4)Cl; C[C@@H]1 CN(CCN1C(=O)Cc2ccc(cc2)C3CC3)c4ccc(nn4)C l |
1-[(2R)-4-(6-chloropyridazin-3-yl)-2-methylpiperazin-1-yl]-2-(4-cyclopropylphenyl)ethan-1-one |
| 48051 | Y94 | 1 | C24 H25 N3 O2 | InChI=1S/C24H25N3O2/c1-4- 14-25-24(29)27-19-13-12-1 6(2)22(15-19)23(28)26-17( 3)20-11-7-9-18-8-5-6-10-2 1(18)20/h4-13,15,17H,1,14 H2,2-3H3,(H,26,28)(H2,25, 27,29)/t17-/m1/s1; UPLVMSAQDITPGI-QGZVFWFLSA-N |
Cc1ccc(cc1C(=O)N[C@H](C)c2cccc3c2cccc3)N C(=O)NCC=C; C[CH](NC(=O)c1cc(NC(=O)NCC=C )ccc1C)c2cccc3ccccc23; Cc1ccc(cc1C(=O)NC (C)c2cccc3c2cccc3)NC(=O)NCC=C; C[C@@H](N C(=O)c1cc(NC(=O)NCC=C)ccc1C)c2cccc3ccccc 23; O=C(Nc1ccc(C)c(c1)C(NC(C)c2cccc3c2cc cc3)=O)NC\C=C |
2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]-5-{[(prop-2-en-1-yl)carbamoyl]amino}benzamide |
| 48052 | Y95 CHEMBL5197139 |
1 | C22 H22 N4 O3 | InChI=1S/C22H22N4O3/c1-13 -10-11-16(25-22(29)26-21( 23)28)12-19(13)20(27)24-1 4(2)17-9-5-7-15-6-3-4-8-1 8(15)17/h3-12,14H,1-2H3,( H,24,27)(H4,23,25,26,28,2 9)/t14-/m1/s1; SIBDGNTYRQIIGV-CQSZACIVSA-N |
Cc1ccc(cc1C(=O)N[C@H](C)c2cccc3c2cccc3)N C(=O)NC(=O)N; C[CH](NC(=O)c1cc(NC(=O)NC( N)=O)ccc1C)c2cccc3ccccc23; C[C@@H](NC(=O )c1cc(NC(=O)NC(N)=O)ccc1C)c2cccc3ccccc23 ; Cc1ccc(cc1C(=O)NC(C)c2cccc3c2cccc3)NC( =O)NC(=O)N; O=C(NC(Nc1ccc(c(c1)C(NC(C)c2 cccc3c2cccc3)=O)C)=O)N |
5-[(carbamoylcarbamoyl)amino]-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide |
| 48053 | Y96 | 2 | C21 H20 N2 O2 | InChI=1S/C21H20N2O2/c1-14 -10-11-16(13-22-25)12-20( 14)21(24)23-15(2)18-9-5-7 -17-6-3-4-8-19(17)18/h3-1 3,15,25H,1-2H3,(H,23,24)/ b22-13+/t15-/m1/s1; UTAGJMUNTWRPTE-IKMPRTQCSA-N |
O=C(c1c(ccc(\C=N\O)c1)C)NC(C)c2cccc3c2cc cc3; C[C@@H](NC(=O)c1cc(ccc1C)\C=N\O)c2c ccc3ccccc23; Cc1ccc(cc1C(=O)NC(C)c2cccc3 c2cccc3)C=NO; Cc1ccc(cc1C(=O)N[C@H](C)c2 cccc3c2cccc3)/C=N/O; C[CH](NC(=O)c1cc(cc c1C)C=NO)c2cccc3ccccc23 |
5-[(E)-(hydroxyimino)methyl]-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide |
| 48054 | Y97 CHEMBL5183892 |
2 | C28 H34 N4 O2 S | InChI=1S/C28H34N4O2S/c1-1 8-6-7-22(32-24-14-29-15-2 4)13-26(18)28(33)31-19(2) 20-4-3-5-21(12-20)27-9-8- 25(35-27)16-30-23-10-11-3 4-17-23/h3-9,12-13,19,23- 24,29-30,32H,10-11,14-17H 2,1-2H3,(H,31,33)/t19-,23 -/m1/s1; JZRRCGQQCZGHEA-AUSIDOKSSA-N |
C[CH](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3 )c4sc(CN[CH]5CCOC5)cc4; Cc1ccc(cc1C(=O)N [C@H](C)c2cccc(c2)c3ccc(s3)CN[C@@H]4CCOC 4)NC5CNC5; Cc1ccc(cc1C(=O)NC(C)c2cccc(c2 )c3ccc(s3)CNC4CCOC4)NC5CNC5; C[C@@H](NC( =O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CN[ C@@H]5CCOC5)cc4 |
5-(azetidin-3-ylamino)-2-methyl-~{N}-[(1~{R})-1-[3-[5-[[[(3~{R})-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide |
| 48055 | Y98 | 0 | C9 H17 N O8 | InChI=1S/C9H17NO8/c10-5-3 (12)1-9(17,8(15)16)18-7(5 )6(14)4(13)2-11/h3-7,11-1 4,17H,1-2,10H2,(H,15,16)/ t3-,4+,5+,6+,7+,9+/m0/s1; CERZMXAJYMMUDR-LSRLBZCKSA-N |
N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)[CH](O )CO)C(O)=O; N[C@@H]1[C@@H](O)C[C@@](O)(O [C@H]1[C@H](O)[C@H](O)CO)C(O)=O; OC(=O)C 1(O)CC(O)C(N)C(O1)C(O)C(O)CO; C1C(C(C(OC 1(C(=O)O)O)C(C(CO)O)O)N)O; C1[C@@H]([C@H ]([C@@H](O[C@]1(C(=O)O)O)[C@@H]([C@@H](C O)O)O)N)O |
5-amino-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid |
| 48056 | Y99 | 1 | C20 H20 F3 N5 O | InChI=1S/C20H20F3N5O/c1-1 4(20(21,22)23)16-4-2-15(3 -5-16)12-19(29)28-10-8-27 (9-11-28)18-7-6-17(13-24) 25-26-18/h2-7,14H,8-12H2, 1H3/t14-/m0/s1; VYMLCXOMLAPNOR-AWEZNQCLSA-N |
O=C(Cc1ccc(cc1)C(C)C(F)(F)F)N1CCN(CC1)c1 ccc(C#N)nn1; C[CH](c1ccc(CC(=O)N2CCN(CC2 )c3ccc(nn3)C#N)cc1)C(F)(F)F; C[C@@H](c1c cc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1)C(F )(F)F; C[C@@H](c1ccc(cc1)CC(=O)N2CCN(CC2 )c3ccc(nn3)C#N)C(F)(F)F; CC(c1ccc(cc1)CC (=O)N2CCN(CC2)c3ccc(nn3)C#N)C(F)(F)F |
6-[4-({4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile |
| 48057 | Y9A ZINC000004999773 |
2 | C16 H17 N5 O | InChI=1S/C16H17N5O/c1-12- 5-7-13(8-6-12)11-22-15-4- 2-3-14(9-15)10-17-16-18-2 0-21-19-16/h2-9H,10-11H2, 1H3,(H2,17,18,19,20,21); HREJSYOOKBBZAB-UHFFFAOYSA-N |
Cc1ccc(COc2cccc(CNc3[nH]nnn3)c2)cc1; Cc1 ccc(cc1)COc2cccc(c2)CNc3[nH]nnn3 |
~{N}-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-1~{H}-1,2,3,4-tetrazol-5-amine |
| 48058 | Y9B CHEMBL4105330 ZINC000584905754 |
1 | C15 H7 F4 N3 O2 S | InChI=1S/C15H7F4N3O2S/c16 -8-7(6-4-2-1-3-5-6)9(17)1 1(19)12(10(8)18)20-14(23) 13-15(24)22-25-21-13/h1-5 H,(H,20,23)(H,22,24); UCKLLJALHASQDA-UHFFFAOYSA-N |
Oc1nsnc1C(=O)Nc2c(F)c(F)c(c(F)c2F)c3cccc c3; c1ccc(cc1)c2c(c(c(c(c2F)F)NC(=O)c3c( nsn3)O)F)F |
4-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]-1,2,5-thiadiazole-3-carboxamide |
| 48059 | Y9C CHEMBL5858843 |
1 | C25 H22 F3 N5 O3 | InChI=1S/C25H22F3N5O3/c26 -25(27,28)36-16-5-1-14(2- 6-16)3-8-23(34)32-10-17-1 8(11-32)20-13-33(12-19(17 )20)24(35)15-4-7-21-22(9- 15)30-31-29-21/h1-9,17-20 H,10-13H2,(H,29,30,31)/b8 -3+/t17-,18+,19+,20-; RNTVVANWEGFYEA-FQNXGMEXSA-N |
FC(F)(F)Oc1ccc(/C=C/C(=O)N2C[C@H]3[C@@H] (C2)[C@@H]4CN(C[C@H]34)C(=O)c5ccc6[nH]nn c6c5)cc1; FC(F)(F)Oc1ccc(cc1)/C=C/C(=O)N 1CC2C3CN(CC3C2C1)C(=O)c1cc2nn[NH]c2cc1; FC(F)(F)Oc1ccc(C=CC(=O)N2C[CH]3[CH](C2)[ CH]4CN(C[CH]34)C(=O)c5ccc6[nH]nnc6c5)cc1 ; c1cc(ccc1/C=C/C(=O)N2C[C@@H]3[C@H](C2) [C@@H]4[C@H]3CN(C4)C(=O)c5ccc6c(c5)nn[nH ]6)OC(F)(F)F; c1cc(ccc1C=CC(=O)N2CC3C(C2 )C4C3CN(C4)C(=O)c5ccc6c(c5)nn[nH]6)OC(F) (F)F |
(2E)-1-[(3aR,3bS,6aR,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one |
| 48060 | Y9D | 6 | C36 H45 N7 O3 | InChI=1S/C36H45N7O3/c1-6- 24-19-26-32(33(45-8-3)31( 24)30-23(4)9-10-28-27(30) 20-37-40-28)38-35(46-25-1 1-15-41(5)16-12-25)39-34( 26)42-17-13-36(14-18-42)2 1-43(22-36)29(44)7-2/h6,9 -10,19-20,25H,1,7-8,11-18 ,21-22H2,2-5H3,(H,37,40); CHJQNPXKYWVVNA-UHFFFAOYSA-N |
CCC(=O)N1CC2(C1)CCN(CC2)c3c4cc(c(c(c4nc( n3)OC5CCN(CC5)C)OCC)c6c(ccc7c6cn[nH]7)C) C=C; CCOc1c2nc(OC3CCN(C)CC3)nc(N4CCC5(CC 4)CN(C5)C(=O)CC)c2cc(C=C)c1c6c(C)ccc7[nH ]ncc67 |
1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1~{H}-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one |
| 48061 | Y9E CHEMBL16281 ZINC000001845776 |
1 | C10 H10 O3 | InChI=1S/C10H10O3/c11-9(1 0(12)13)7-6-8-4-2-1-3-5-8 /h1-5H,6-7H2,(H,12,13); PPKAIMDMNWBOKN-UHFFFAOYSA-N |
O=C(O)C(=O)CCc1ccccc1; OC(=O)C(=O)CCc1cc ccc1; c1ccc(cc1)CCC(=O)C(=O)O |
2-oxo-4-phenylbutanoic acid |
| 48062 | Y9F | 1 | C17 H21 N3 O2 | InChI=1S/C17H21N3O2/c1-11 -7-15(14(17(2,3)4)8-12(11 )9-18)22-10-13-5-6-16(21) 20-19-13/h7-8H,5-6,10H2,1 -4H3,(H,20,21); QTHRCRHQWVPLAE-UHFFFAOYSA-N |
Cc1cc(OCC2=NNC(=O)CC2)c(cc1C#N)C(C)(C)C; Cc1cc(c(cc1C#N)C(C)(C)C)OCC2=NNC(=O)CC2 ; CC(C)(C)c1cc(C#N)c(C)cc1OCC=1CCC(=O)NN =1 |
5-tert-butyl-2-methyl-4-[(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)methoxy]benzonitrile |
| 48063 | Y9G | 2 | C12 H11 F N2 O5 S | InChI=1S/C12H11FN2O5S/c13 -21(19,20)5-4-14-9-3-1-2- 7-10(9)15-6-8(11(7)16)12( 17)18/h1-3,6,14H,4-5H2,(H ,15,16)(H,17,18); IOSKNPKLXSTGAI-UHFFFAOYSA-N |
OC(=O)C1=CNc2c(NCC[S](F)(=O)=O)cccc2C1=O ; c1cc2c(c(c1)NCCS(=O)(=O)F)NC=C(C2=O)C( =O)O; FS(=O)(=O)CCNc1cccc2c1NC=C(C2=O)C( =O)O |
8-{[2-(fluorosulfonyl)ethyl]amino}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid |
| 48064 | Y9H CHEMBL3546238 ZINC000096923150 |
23 | C17 H19 F N4 | InChI=1S/C17H19FN4/c18-9- 5-13-6-10-21(11-7-13)16-8 -12-22-15-4-2-1-3-14(15)1 9-17(22)20-16/h1-4,8,12-1 3H,5-7,9-11H2; DWSFKWXDRBTTCG-UHFFFAOYSA-N |
FCCC1CCN(CC1)c2ccn3c(n2)nc4ccccc34; c1cc c2c(c1)nc3n2ccc(n3)N4CCC(CC4)CCF; FCCC1C CN(CC1)c1nc2nc3ccccc3n2cc1 |
(5S)-2-[4-(2-fluoroethyl)piperidin-1-yl]pyrimido[1,2-a]benzimidazole |
| 48065 | Y9I | 1 | C20 H19 Cl N6 | InChI=1S/C20H19ClN6/c1-12 -7-23-20(24-8-12)27-10-15 -9-22-19(26-18(15)11-27)2 5-17-5-13-2-3-16(21)4-14( 13)6-17/h2-4,7-9,17H,5-6, 10-11H2,1H3,(H,22,25,26)/ t17-/m0/s1; UDSIBLYUVLTITO-KRWDZBQOSA-N |
Cc1cnc(nc1)N2Cc3cnc(nc3C2)NC4Cc5ccc(cc5C 4)Cl; Cc1cnc(nc1)N2Cc3cnc(nc3C2)N[C@@H]4 Cc5ccc(cc5C4)Cl; Cc1cnc(nc1)N2Cc3cnc(N[C @@H]4Cc5ccc(Cl)cc5C4)nc3C2; Clc1ccc2CC(C c2c1)Nc1ncc2CN(Cc2n1)c1ncc(C)cn1; Cc1cnc (nc1)N2Cc3cnc(N[CH]4Cc5ccc(Cl)cc5C4)nc3C 2 |
N-[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]-6-(5-methylpyrimidin-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine |
| 48066 | Y9J CHEMBL1237119 DB00374 ZINC000003800475 |
1 | C23 H34 O5 | InChI=1S/C23H34O5/c1-2-3- 4-7-17(24)9-10-18-19-11-1 5-6-5-8-22(28-14-23(26)27 )20(15)12-16(19)13-21(18) 25/h5-6,8,16-19,21,24-25H ,2-4,7,9-14H2,1H3,(H,26,2 7)/t16-,17-,18+,19-,21+/m 0/s1; PAJMKGZZBBTTOY-ZFORQUDYSA-N |
CCCCCC(CCC1C2Cc3cccc(c3CC2CC1O)OCC(=O)O) O; CCCCC[C@H](O)CC[C@H]1[C@H](O)C[C@@H]2 Cc3c(C[C@H]12)cccc3OCC(O)=O; CCCCC[C@@H] (CC[C@@H]1[C@H]2Cc3cccc(c3C[C@H]2C[C@H]1 O)OCC(=O)O)O; CCCCC[CH](O)CC[CH]1[CH](O) C[CH]2Cc3c(C[CH]12)cccc3OCC(O)=O |
Treprostinil; 2-[[(1~{R},2~{R},3~{a}~{S},9~{a}~{S})-2-oxidanyl-1-[(3~{S})-3-oxidanyloctyl]-2,3,3~{a},4,9,9~{a}-hexahydro-1~{H}-cyclopenta[g]naphthalen-5-yl]oxy]ethanoic acid |
| 48067 | Y9K | 1 | C48 H51 N9 O16 P2 | InChI=1S/C48H51N9O16P2/c1 -24-15-32-33(16-25(24)2)5 7-37(60)18-31(28-13-11-27 (12-14-28)30-10-6-9-29(17 -30)26-7-4-3-5-8-26)48(57 )45(53-47(65)54-46(48)64) 55(32)19-34(58)39(61)35(5 9)20-70-74(66,67)73-75(68 ,69)71-21-36-40(62)41(63) 44(72-36)56-23-52-38-42(4 9)50-22-51-43(38)56/h3-17 ,22-23,31,34-37,39-41,44, 58-63H,18-21H2,1-2H3,(H,6 6,67)(H,68,69)(H2,49,50,5 1)(H,54,64,65)/t31-,34-,3 5+,36+,37+,39-,40+,41+,44 +,48-/m0/s1; KCNKLMOUYDWXNC-ZPVZEHDYSA-N |
Cc1cc2c(cc1C)N3C(CC(C34C(=O)NC(=O)N=C4N2 CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n 6cnc7c6ncnc7N)O)O)O)O)O)c8ccc(cc8)c9cccc (c9)c1ccccc1)O; Cc1cc2c(cc1C)N3[C@@H](C[ C@H]([C@]34C(=O)NC(=O)N=C4N2C[C@@H]([C@@ H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]5[C @H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O )O)O)c8ccc(cc8)c9cccc(c9)c1ccccc1)O; Cc1 cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O [P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4c nc5c(N)ncnc45)C6=NC(=O)NC(=O)[C]67[CH](C [CH](O)N7c2cc1C)c8ccc(cc8)c9cccc(c9)c%10 ccccc%10; Cc1cc2N(C[C@H](O)[C@H](O)[C@H] (O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H] ([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=NC (=O)NC(=O)[C@]67[C@@H](C[C@@H](O)N7c2cc1 C)c8ccc(cc8)c9cccc(c9)c%10ccccc%10; Cc1c c2c(cc1C)N1C(O)CC(c3ccc(cc3)c3cccc(c3)c3 ccccc3)C11C(=O)NC(=O)N=C1N2CC(O)C(O)C(O) COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc 32)C(O)C1O |
[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(1R,3S,3aS,13R)-1-hydroxy-10,11-dimethyl-4,6-dioxo-3-([1~1~,2~1~:2~3~,3~1~-terphenyl]-1~4~-yl)-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate (non-preferred name) |
| 48068 | Y9L | 1 | C22 H19 F3 N4 O6 | InChI=1S/C22H19F3N4O6/c23 -22(24,25)35-15-3-1-12(2- 4-15)11-33-21(32)29-9-13- 7-28(8-14(13)10-29)19(30) 17-6-5-16-18(26-17)34-20( 31)27-16/h1-6,13-14H,7-11 H2,(H,27,31); ORSKKMZURUDUEB-UHFFFAOYSA-N |
FC(F)(F)Oc1ccc(cc1)COC(=O)N1CC2CN(CC2C1) C(=O)c1ccc2NC(=O)Oc2n1; FC(F)(F)Oc1ccc(C OC(=O)N2C[CH]3CN(C[CH]3C2)C(=O)c4ccc5NC( =O)Oc5n4)cc1; c1cc(ccc1COC(=O)N2C[C@@H]3 CN(C[C@H]3C2)C(=O)c4ccc5c(n4)OC(=O)N5)OC (F)(F)F; FC(F)(F)Oc1ccc(COC(=O)N2C[C@@H] 3CN(C[C@H]3C2)C(=O)c4ccc5NC(=O)Oc5n4)cc1 ; c1cc(ccc1COC(=O)N2CC3CN(CC3C2)C(=O)c4c cc5c(n4)OC(=O)N5)OC(F)(F)F |
[4-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-5-(2-oxo-1,2-dihydro[1,3]oxazolo[5,4-b]pyridine-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate |
| 48069 | Y9M | 6 | C38 H56 F N5 O7 | InChI=1S/C38H56FN5O7/c1-2 4(27-18-14-11-15-19-27)30 (42-35(48)31(38(6,7)50)43 -33(46)28(39)22-37(3,4)5) 34(47)40-25(2)32(45)41-29 (20-21-51-9)36(49)44(8)23 -26-16-12-10-13-17-26/h10 -19,24-25,28-31,50H,20-23 H2,1-9H3,(H,40,47)(H,41,4 5)(H,42,48)(H,43,46)/t24- ,25+,28-,29-,30-,31+/m0/s 1; OULWYQHHPPQJBM-AZWKTQJSSA-N |
C[C@@H](c1ccccc1)[C@@H](C(=O)N[C@H](C)C( =O)N[C@@H](CCOC)C(=O)N(C)Cc2ccccc2)NC(=O )[C@H](C(C)(C)O)NC(=O)[C@H](CC(C)(C)C)F; CC(c1ccccc1)C(C(=O)NC(C)C(=O)NC(CCOC)C( =O)N(C)Cc2ccccc2)NC(=O)C(C(C)(C)O)NC(=O) C(CC(C)(C)C)F; COCC[C@H](NC(=O)[C@@H](C) NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](F )CC(C)(C)C)C(C)(C)O)[C@@H](C)c1ccccc1)C( =O)N(C)Cc2ccccc2; CN(Cc1ccccc1)C(=O)C(CC OC)NC(=O)C(C)NC(=O)C(NC(=O)C(NC(=O)C(F)C C(C)(C)C)C(C)(C)O)C(C)c1ccccc1; COCC[CH] (NC(=O)[CH](C)NC(=O)[CH](NC(=O)[CH](NC(= O)[CH](F)CC(C)(C)C)C(C)(C)O)[CH](C)c1ccc cc1)C(=O)N(C)Cc2ccccc2 |
N-[(2S)-2-fluoro-4,4-dimethylpentanoyl]-3-hydroxy-L-valyl-(betaS)-beta-methyl-L-phenylalanyl-D-alanyl-N-benzyl-N,O-dimethyl-L-homoserinamide |
| 48070 | Y9N CHEMBL5405409 |
2 | C38 H40 F2 N6 O5 S | InChI=1S/C38H40F2N6O5S/c1 -24(2)22-46(52(49,50)32-1 1-9-31(51-4)10-12-32)23-3 6(47)35(18-26-16-29(39)20 -30(40)17-26)43-37(48)27- 8-7-25(3)34(19-27)45-38-4 2-15-13-33(44-38)28-6-5-1 4-41-21-28/h5-17,19-21,24 ,35-36,47H,18,22-23H2,1-4 H3,(H,43,48)(H,42,44,45)/ t35-,36+/m0/s1; PNZPHOMXHONUJG-MPQUPPDSSA-N |
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O) [CH](Cc2cc(F)cc(F)c2)NC(=O)c3ccc(C)c(Nc4 nccc(n4)c5cccnc5)c3; Cc1ccc(cc1Nc2nccc(n 2)c3cccnc3)C(=O)NC(Cc4cc(cc(c4)F)F)C(CN( CC(C)C)S(=O)(=O)c5ccc(cc5)OC)O; COc1ccc( cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H]( Cc2cc(F)cc(F)c2)NC(=O)c3ccc(C)c(Nc4nccc( n4)c5cccnc5)c3; COc1ccc(cc1)S(=O)(=O)N(C C(C)C)CC(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1cc( Nc2nc(ccn2)c2cccnc2)c(C)cc1; Cc1ccc(cc1N c2nccc(n2)c3cccnc3)C(=O)N[C@@H](Cc4cc(cc (c4)F)F)[C@@H](CN(CC(C)C)S(=O)(=O)c5ccc( cc5)OC)O |
N-{(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]butan-2-yl}-4-methyl-3-{[(4M)-4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide |
| 48071 | Y9O CHEMBL5744884 |
1 | C22 H23 Cl N4 O4 | InChI=1S/C22H23ClN4O4/c1- 14-10-19(31-13-20-24-25-2 2(29)26(20)2)17(12-18(14) 23)15-4-3-5-16(11-15)21(2 8)27-6-8-30-9-7-27/h3-5,1 0-12H,6-9,13H2,1-2H3,(H,2 5,29); FUMNXHJNCMFWAW-UHFFFAOYSA-N |
O=C(c1cccc(c1)c1cc(Cl)c(C)cc1OCC1=NNC(=O )N1C)N1CCOCC1; Cc1cc(c(cc1Cl)c2cccc(c2)C (=O)N3CCOCC3)OCC4=NNC(=O)N4C; CN1C(=O)NN =C1COc2cc(C)c(Cl)cc2c3cccc(c3)C(=O)N4CCO CC4 |
5-({[(1M)-5-chloro-4-methyl-3'-(morpholine-4-carbonyl)[1,1'-biphenyl]-2-yl]oxy}methyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one |
| 48072 | Y9P CHEMBL4867912 |
2 | C9 H13 Cl N4 O | InChI=1S/C9H13ClN4O/c1-14 -9(15)8(10)7(5-12-14)13-6 -2-3-11-4-6/h5-6,11,13H,2 -4H2,1H3/t6-/m1/s1; VEVITSUXBQZDFS-ZCFIWIBFSA-N |
CN1C(=O)C(=C(C=N1)NC2CCNC2)Cl; CN1N=CC(= C(Cl)C1=O)N[C@@H]2CCNC2; CN1N=CC(=C(Cl)C 1=O)N[CH]2CCNC2; CN1C(=O)C(=C(C=N1)N[C@@ H]2CCNC2)Cl |
4-chloranyl-2-methyl-5-[[(3~{R})-pyrrolidin-3-yl]amino]pyridazin-3-one |
| 48073 | Y9Q CHEMBL239226 ZINC000001553986 |
1 | C25 H29 N3 O3 | InChI=1S/C25H29N3O3/c1-19 (2)28(15-9-10-16-31-18-23 (29)30)22-17-26-24(20-11- 5-3-6-12-20)25(27-22)21-1 3-7-4-8-14-21/h3-8,11-14, 17,19H,9-10,15-16,18H2,1- 2H3,(H,29,30); OJQMKCBWYCWFPU-UHFFFAOYSA-N |
CC(C)N(CCCCOCC(=O)O)c1cnc(c(n1)c2ccccc2) c3ccccc3; CC(C)N(CCCCOCC(O)=O)c1cnc(c2cc ccc2)c(n1)c3ccccc3 |
2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-yl-amino]butoxy]ethanoic acid |
| 48074 | Y9R CHEMBL5426587 |
2 | C37 H41 N7 O4 S | InChI=1S/C37H41N7O4S/c1-2 5(2)23-44(49(47,48)31-15- 13-30(38)14-16-31)24-35(4 5)34(20-27-8-5-4-6-9-27)4 1-36(46)28-12-11-26(3)33( 21-28)43-37-40-19-17-32(4 2-37)29-10-7-18-39-22-29/ h4-19,21-22,25,34-35,45H, 20,23-24,38H2,1-3H3,(H,41 ,46)(H,40,42,43)/t34-,35+ /m0/s1; RKIVUCDKNNHGHG-OIDHKYIRSA-N |
Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)N[C@@ H](Cc4ccccc4)[C@@H](CN(CC(C)C)S(=O)(=O)c 5ccc(cc5)N)O; Cc1ccc(cc1Nc2nccc(n2)c3ccc nc3)C(=O)NC(Cc4ccccc4)C(CN(CC(C)C)S(=O)( =O)c5ccc(cc5)N)O; Nc1ccc(cc1)S(=O)(=O)N( CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)c1cc(Nc2nc (ccn2)c2cccnc2)c(C)cc1; CC(C)CN(C[C@@H]( O)[C@H](Cc1ccccc1)NC(=O)c2ccc(C)c(Nc3ncc c(n3)c4cccnc4)c2)[S](=O)(=O)c5ccc(N)cc5; CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)c2 ccc(C)c(Nc3nccc(n3)c4cccnc4)c2)[S](=O)(= O)c5ccc(N)cc5 |
N-{(2S,3R)-4-[(4-aminobenzene-1-sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-4-methyl-3-{[(4P)-4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide |
| 48075 | Y9S | 1 | C21 H21 F3 N4 O6 S | InChI=1S/C21H21F3N4O6S/c2 2-21(23,24)34-17-4-1-13(2 -5-17)12-33-20(30)28-10-1 5-8-27(9-16(15)11-28)19(2 9)14-3-6-18(26-7-14)35(25 ,31)32/h1-7,15-16H,8-12H2 ,(H2,25,31,32); NKXQRZNJQNMELC-UHFFFAOYSA-N |
c1cc(ccc1COC(=O)N2CC3CN(CC3C2)C(=O)c4ccc (nc4)S(=O)(=O)N)OC(F)(F)F; NS(=O)(=O)c1c cc(cn1)C(=O)N1CC2CN(CC2C1)C(=O)OCc1ccc(O C(F)(F)F)cc1; c1cc(ccc1COC(=O)N2C[C@@H]3 CN(C[C@H]3C2)C(=O)c4ccc(nc4)S(=O)(=O)N)O C(F)(F)F; N[S](=O)(=O)c1ccc(cn1)C(=O)N2C [C@H]3CN(C[C@@H]3C2)C(=O)OCc4ccc(OC(F)(F )F)cc4; N[S](=O)(=O)c1ccc(cn1)C(=O)N2C[C H]3CN(C[CH]3C2)C(=O)OCc4ccc(OC(F)(F)F)cc 4 |
[4-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-5-(6-sulfamoylpyridine-3-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate |
| 48076 | Y9T CHEMBL4782801 |
8 | C22 H25 F3 N4 O3 | InChI=1S/C22H25F3N4O3/c1- 20(2,31)8-9-29-12-13-10-1 7(14(21(3,4)32)11-16(13)2 8-29)27-19(30)15-6-5-7-18 (26-15)22(23,24)25/h5-7,1 0-12,31-32H,8-9H2,1-4H3,( H,27,30); NWFPCWIBSBZRGV-UHFFFAOYSA-N |
CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(n3)C(F)(F )F)c(cc2n1)C(C)(C)O; FC(F)(F)c1cccc(n1)C (=O)Nc1cc2cn(nc2cc1C(C)(C)O)CCC(C)(C)O; CC(C)(CCn1cc2cc(c(cc2n1)C(C)(C)O)NC(=O)c 3cccc(n3)C(F)(F)F)O |
N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide |
| 48077 | Y9V | 1 | C16 H14 Cl N5 O | InChI=1S/C16H14ClN5O/c1-9 -20-15(23-22-9)12-7-18-16 (19-8-12)21-14-5-10-2-3-1 3(17)4-11(10)6-14/h2-4,7- 8,14H,5-6H2,1H3,(H,18,19, 21); JJQCQNKADMBVHU-UHFFFAOYSA-N |
Cc1nc(on1)c2cnc(nc2)N[C@@H]3Cc4ccc(cc4C3 )Cl; Cc1nc(on1)c2cnc(nc2)NC3Cc4ccc(cc4C3 )Cl; Cc1noc(n1)c2cnc(N[C@@H]3Cc4ccc(Cl)c c4C3)nc2; Cc1noc(n1)c2cnc(N[CH]3Cc4ccc(C l)cc4C3)nc2; Cc1nc(on1)c1cnc(NC2Cc3ccc(C l)cc3C2)nc1 |
N-[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-amine |
| 48078 | Y9W | 21 | C17 H13 N3 O S | InChI=1S/C17H13N3OS/c1-18 -16-9-6-12(11-19-16)4-2-3 -5-17-20-14-8-7-13(21)10- 15(14)22-17/h3,5-11,21H,1 H3,(H,18,19)/b5-3+; SNWJZYJBIVWGKZ-HWKANZROSA-N |
CNc1ccc(cn1)C#CC=Cc2sc3cc(O)ccc3n2; CNc1 ccc(cn1)C#C/C=C/c2sc3cc(O)ccc3n2; CNc1cc c(cn1)C#C/C=C/c2nc3ccc(cc3s2)O; CNc1ccc( cn1)C#CC=Cc2nc3ccc(cc3s2)O |
2-[(~{E})-4-[6-(methylamino)pyridin-3-yl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol |
| 48079 | Y9X CHEMBL5270232 |
4 | C27 H30 N6 O2 | InChI=1S/C27H30N6O2/c1-4- 8-19-16-20(22-9-6-7-10-23 (22)26-30-32-33-31-26)17- 24(25(19)35-15-5-2)29-27( 34)28-21-13-11-18(3)12-14 -21/h6-7,9-14,16-17H,4-5, 8,15H2,1-3H3,(H2,28,29,34 )(H,30,31,32,33); UCPMUXOPKQHTIZ-UHFFFAOYSA-N |
CCCOc1c(CCC)cc(cc1NC(=O)Nc2ccc(C)cc2)c3c cccc3c4[nH]nnn4; CCCc1cc(cc(c1OCCC)NC(=O )Nc2ccc(cc2)C)c3ccccc3c4[nH]nnn4; Cc1ccc (cc1)NC(=O)Nc1cc(cc(CCC)c1OCCC)c1ccccc1c 1nnn[NH]1 |
N-(4-methylphenyl)-N'-[(1P,2'P)-4-propoxy-5-propyl-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-yl]urea |
| 48080 | Y9Y ZINC000000156947 |
4 | C12 H15 N O8 | InChI=1S/C12H15NO8/c14-5- 8-9(15)10(16)11(17)12(21- 8)20-7-3-1-6(2-4-7)13(18) 19/h1-4,8-12,14-17H,5H2/t 8-,9+,10+,11-,12+/m0/s1; IFBHRQDFSNCLOZ-MTVMDMGHSA-N |
c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@H]([C@@H ]([C@@H]([C@@H](O2)CO)O)O)O; OC[C@@H]1O[ C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@@H](O)[ C@H](O)[C@@H]1O; c1cc(ccc1[N+](=O)[O-])O C2C(C(C(C(O2)CO)O)O)O; OC[CH]1O[CH](Oc2c cc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O |
paranitrophenyl-alpha-L-galactopyranoside; (2~{S},3~{S},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol |
| 48081 | Y9Z ZINC000098209631 |
1 | C14 H22 N6 O12 P2 | InChI=1S/C14H22N6O12P2/c1 -6(21)16-2-3-29-33(25,26) 32-34(27,28)30-4-7-9(22)1 0(23)13(31-7)20-5-17-8-11 (20)18-14(15)19-12(8)24/h 5,7,9-10,13,22-23H,2-4H2, 1H3,(H,16,21)(H,25,26)(H, 27,28)(H3,15,18,19,24)/t7 -,9-,10-,13-/m1/s1; TYLRZOMDDNITEE-QYVSTXNMSA-N |
CC(=O)NCCO[P](O)(=O)O[P](O)(=O)OC[CH]1O[ CH]([CH](O)[CH]1O)n2cnc3C(=O)NC(=Nc23)N; CC(=O)NCCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@ H]([C@H]([C@@H](O1)n2cnc3c2N=C(NC3=O)N)O )O; CC(=O)NCCO[P](O)(=O)O[P](O)(=O)OC[C@ H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC (=Nc23)N; O=P(OCCNC(=O)C)(O)OP(=O)(O)OCC 3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O; CC(=O)N CCOP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c 2N=C(NC3=O)N)O)O |
5'-O-[(S)-{[(S)-[2-(acetylamino)ethoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine |
| 48082 | YA0 | 1 | C20 H18 N2 O2 S | InChI=1S/C20H18N2O2S/c23- 19-18(25-20(21-19)22-12-4 -5-13-22)14-15-8-10-17(11 -9-15)24-16-6-2-1-3-7-16/ h1-3,6-11,14H,4-5,12-13H2; ZNCNWNBJDFDULT-UHFFFAOYSA-N |
O=C\1N=C(SC\1=C\c2ccc(Oc3ccccc3)cc2)N4CC CC4; c1ccc(cc1)Oc2ccc(cc2)/C=C\3/C(=O)N= C(S3)N4CCCC4; O=C1N=C(SC1=Cc2ccc(Oc3cccc c3)cc2)N4CCCC4; O=C1N=C(S\C1=C/c1ccc(Oc2 ccccc2)cc1)N1CCCC1; c1ccc(cc1)Oc2ccc(cc2 )C=C3C(=O)N=C(S3)N4CCCC4 |
(5Z)-5-[(4-phenoxyphenyl)methylidene]-2-(pyrrolidin-1-yl)-1,3-thiazol-4(5H)-one |
| 48083 | YA1 CHEMBL3264166 ZINC000098209632 |
2 | C31 H52 O3 | InChI=1S/C31H52O3/c1-7-8- 10-24(16-18-30(4,5)34)21( 2)26-14-15-27-25(11-9-17- 31(26,27)6)13-12-23-19-28 (32)22(3)29(33)20-23/h12- 13,21,24,26-29,32-34H,3,7 -11,14-20H2,1-2,4-6H3/b25 -13+/t21-,24-,26-,27+,28- ,29-,31-/m1/s1; RSXHMKSDJHHTDU-PJSVQGINSA-N |
CCCCC(CCC(C)(C)O)C(C)C1CCC2C1(CCCC2=CC=C 3CC(C(=C)C(C3)O)O)C; OC3C(=C)\C(O)C/C(=C \C=C1/CCCC2(C)C(C(C)C(CCCC)CCC(O)(C)C)CC C12)C3; CCCC[CH](CCC(C)(C)O)[CH](C)[CH]1 CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[C H](O)C3; CCCC[C@H](CCC(C)(C)O)[C@@H](C)[ C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H ](C(=C)[C@@H](C3)O)O)C; CCCC[C@H](CCC(C) (C)O)[C@@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12 C)=C/C=C3C[C@@H](O)C(=C)[C@H](O)C3 |
(1R,3R,7E,17beta)-17-[(2R,3R)-3-butyl-6-hydroxy-6-methylheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol |
| 48084 | YA2 CHEMBL3264168 ZINC000098209633 |
1 | C32 H54 O3 | InChI=1S/C32H54O3/c1-7-10 -12-26(21-32(35,8-2)9-3)2 2(4)27-16-17-28-25(13-11- 18-31(27,28)6)15-14-24-19 -29(33)23(5)30(34)20-24/h 14-15,22,26-30,33-35H,5,7 -13,16-21H2,1-4,6H3/b25-1 5+/t22-,26-,27-,28+,29-,3 0-,31-/m1/s1; OILLQCLQUXHGBN-ZVBNMKQKSA-N |
CCCCC(CC(CC)(CC)O)C(C)C1CCC2C1(CCCC2=CC= C3CC(C(=C)C(C3)O)O)C; CCCC[C@H](CC(CC)(C C)O)[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/ C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C; CC CC[C@H](CC(O)(CC)CC)[C@@H](C)[C@H]1CC[C@ H]2/C(CCC[C@]12C)=C/C=C3C[C@@H](O)C(=C)[ C@H](O)C3; OC3C(=C)\C(O)C/C(=C\C=C1/CCCC 2(C)C(C(C)C(CCCC)CC(O)(CC)CC)CCC12)C3; C CCC[CH](CC(O)(CC)CC)[CH](C)[CH]1CC[CH]2C (CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3 |
(1R,3R,7E,17beta)-17-[(2R,3R)-3-butyl-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol |
| 48085 | YA3 | 1 | C41 H41 Cl N12 O6 S | InChI=1S/C41H41ClN12O6S/c 1-21-22(2)61-41-34(21)36( 24-9-11-25(42)12-10-24)46 -29(37-50-48-23(3)53(37)4 1)17-32(56)45-18-26-20-52 (51-49-26)16-5-4-15-43-33 (57)19-44-28-8-6-7-27-35( 28)40(60)54(39(27)59)30-1 3-14-31(55)47-38(30)58/h6 -12,20,29-30,44H,4-5,13-1 9H2,1-3H3,(H,43,57)(H,45, 56)(H,47,55,58)/t29-,30?/ m0/s1; RXKCXGDDGPGXLS-UFXYQILXSA-N |
Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)N Cc4cn(nn4)CCCCNC(=O)CNc5cccc6c5C(=O)N(C6 =O)C7CCC(=O)NC7=O)c8ccc(cc8)Cl)C; Cc1sc2 n3c(C)nnc3[CH](CC(=O)NCc4cn(CCCCNC(=O)CN c5cccc6C(=O)N(C7CCC(=O)NC7=O)C(=O)c56)nn 4)N=C(c8ccc(Cl)cc8)c2c1C; Cc8c(C)c7C(c1c cc(Cl)cc1)=NC(CC(=O)NCc5cn(CCCCNC(CNc2cc cc3c2C(N(C3=O)C4C(NC(CC4)=O)=O)=O)=O)nn5 )c6nnc(n6c7s8)C; Cc1c(sc-2c1C(=NC(c3n2c( nn3)C)CC(=O)NCc4cn(nn4)CCCCNC(=O)CNc5ccc c6c5C(=O)N(C6=O)C7CCC(=O)NC7=O)c8ccc(cc8 )Cl)C; Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCc4c n(CCCCNC(=O)CNc5cccc6C(=O)N(C7CCC(=O)NC7 =O)C(=O)c56)nn4)N=C(c8ccc(Cl)cc8)c2c1C |
2-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-((1-(4-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)acetamido)butyl)-1H-1,2,3-triazol-4-yl)methyl)acetamide |
| 48086 | YA4 | 1 | C5 H11 O6 P S | InChI=1S/C5H11O6PS/c6-3-1 -10-4(5(3)7)2-11-12(8,9)1 3/h3-7H,1-2H2,(H2,8,9,13) /t3-,4+,5-/m0/s1; HBCHIJUQXWEATM-LMVFSUKVSA-N |
C1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)S)O)O ; O[CH]1CO[CH](CO[P](O)(S)=O)[CH]1O; O[C @H]1CO[C@H](CO[P](O)(S)=O)[C@H]1O; C1C(C (C(O1)COP(=O)(O)S)O)O |
[(2~{R},3~{S},4~{S})-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphinic acid |
| 48087 | YA5 | 2 | C16 H10 F N O6 S | InChI=1S/C16H10FNO6S/c17- 25(22,23)24-13-7-2-1-4-9( 13)10-5-3-6-11-14(10)18-8 -12(15(11)19)16(20)21/h1- 8H,(H,18,19)(H,20,21); OTACFQKCZJQCRU-UHFFFAOYSA-N |
c1ccc(c(c1)c2cccc3c2NC=C(C3=O)C(=O)O)OS( =O)(=O)F; FS(=O)(=O)Oc1ccccc1c1cccc2c1NC =C(C2=O)C(=O)O; OC(=O)C1=CNc2c(cccc2c3cc ccc3O[S](F)(=O)=O)C1=O |
(8M)-8-{2-[(fluorosulfonyl)oxy]phenyl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid |
| 48088 | YA6 | 1 | C31 H25 F N6 O2 S | InChI=1S/C31H25FN6O2S/c1- 18(39)34-27-15-21(12-13-3 3-27)29-28(36-31(37-29)41 -2)20-7-5-6-19(14-20)17-3 8-26-16-22(32)10-11-25(26 )35-24-9-4-3-8-23(24)30(3 8)40/h3-16,35H,17H2,1-2H3 ,(H,36,37)(H,33,34,39); WVHZDFHSSZOISX-UHFFFAOYSA-N |
CSc1[nH]c(c2cccc(CN3C(=O)c4ccccc4Nc5ccc( F)cc35)c2)c(n1)c6ccnc(NC(C)=O)c6; CC(=O) Nc1cc(ccn1)c2c([nH]c(n2)SC)c3cccc(c3)CN4 c5cc(ccc5Nc6ccccc6C4=O)F; CC(=O)Nc1nccc( c1)c1nc(SC)[NH]c1c1cccc(c1)CN1c2cc(F)ccc 2Nc2ccccc2C1=O |
N-{(4P)-4-[(4P)-5-{3-[(8-fluoro-11-oxo-5,11-dihydro-10H-dibenzo[b,e][1,4]diazepin-10-yl)methyl]phenyl}-2-(methylsulfanyl)-1H-imidazol-4-yl]pyridin-2-yl}acetamide |
| 48089 | YA7 CHEMBL4863978 |
1 | C26 H29 N5 O5 S | InChI=1S/C26H29N5O5S/c1-1 5-13-31(14-16(2)36-15)24- 10-17(5-6-27-24)18-7-20(2 2-12-28-25(32)21(22)8-18) 19-9-23(30-37(4,33)34)26( 35-3)29-11-19/h5-11,15-16 ,30H,12-14H2,1-4H3,(H,28, 32)/t15-,16+; BTLBFTXHIOZUGF-IYBDPMFKSA-N |
CC1CN(CC(O1)C)c2cc(ccn2)c3cc(c4c(c3)C(=O )NC4)c5cc(c(nc5)OC)NS(=O)(=O)C; COc1ncc( cc1N[S](C)(=O)=O)c2cc(cc3C(=O)NCc23)c4cc nc(c4)N5C[C@@H](C)O[C@@H](C)C5; C[C@@H]1 CN(C[C@@H](O1)C)c2cc(ccn2)c3cc(c4c(c3)C( =O)NC4)c5cc(c(nc5)OC)NS(=O)(=O)C; COc1nc c(cc1N[S](C)(=O)=O)c2cc(cc3C(=O)NCc23)c4 ccnc(c4)N5C[CH](C)O[CH](C)C5 |
N-(5-(6-(2-((2S,6R)-2,6-dimethylmorpholino)pyridin-4-yl)-1-oxoisoindolin-4-yl)-2-methoxypyridin-3-yl)methanesulfonamide |
| 48090 | YA8 CHEMBL5938085 |
1 | C26 H22 Br N5 O2 | InChI=1S/C26H22BrN5O2/c27 -18-5-3-14-7-16(2-1-15(14 )8-18)25(33)31-10-19-20(1 1-31)22-13-32(12-21(19)22 )26(34)17-4-6-23-24(9-17) 29-30-28-23/h1-9,19-22H,1 0-13H2,(H,28,29,30)/t19-, 20+,21+,22-; VLNJAZOILNVBBF-ZDNVTZCJSA-N |
Brc1ccc2cc(ccc2c1)C(=O)N3C[C@H]4[C@@H](C 3)[C@@H]5CN(C[C@H]45)C(=O)c6ccc7[nH]nnc7 c6; Brc1ccc2cc(ccc2c1)C(=O)N3C[CH]4[CH]( C3)[CH]5CN(C[CH]45)C(=O)c6ccc7[nH]nnc7c6 ; c1cc(cc2c1cc(cc2)Br)C(=O)N3CC4C(C3)C5C 4CN(C5)C(=O)c6ccc7c(c6)nn[nH]7; c1cc(cc2 c1cc(cc2)Br)C(=O)N3C[C@@H]4[C@H](C3)[C@@ H]5[C@H]4CN(C5)C(=O)c6ccc7c(c6)nn[nH]7; Brc1ccc2cc(ccc2c1)C(=O)N1CC2C(C1)C1CN(CC 21)C(=O)c1cc2nn[NH]c2cc1 |
[(3aR,3bR,6aS,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl](6-bromonaphthalen-2-yl)methanone |
| 48091 | YA9 CHEMBL116955 |
22 | C32 H24 N6 O6 S2 | InChI=1S/C32H24N6O6S2/c33 -31-25-7-3-1-5-23(25)29(4 5(39,40)41)17-27(31)37-35 -21-13-9-19(10-14-21)20-1 1-15-22(16-12-20)36-38-28 -18-30(46(42,43)44)24-6-2 -4-8-26(24)32(28)34/h1-18 H,33-34H2,(H,39,40,41)(H, 42,43,44)/b37-35+,38-36+; HFHIDKQMGIGARX-ATXIYDNESA-N |
c1ccc2c(c1)c(cc(c2N)N=Nc3ccc(cc3)c4ccc(c c4)N=Nc5cc(c6ccccc6c5N)S(=O)(=O)O)S(=O)( =O)O; Nc1c(cc(c2ccccc12)[S](O)(=O)=O)N=N c3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N) [S](O)(=O)=O; c1cc2c(cc(c(c2cc1)N)/N=N/c 3ccc(cc3)c4ccc(cc4)/N=N/c5c(c6c(c(c5)S(= O)(=O)O)cccc6)N)S(=O)(=O)O |
4-azanyl-3-[(~{E})-[4-[4-[(~{E})-(1-azanyl-4-sulfo-naphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid |
| 48092 | YAA | 1 | C31 H25 N7 O3 S | InChI=1S/C31H25N7O3S/c1-1 7(39)33-25-16-19(13-14-32 -25)27-26(37-31(38-27)42- 2)18-7-5-8-20(15-18)34-30 (41)22-10-6-12-24-28(22)3 6-29(40)21-9-3-4-11-23(21 )35-24/h3-16,35H,1-2H3,(H ,34,41)(H,36,40)(H,37,38) (H,32,33,39); LYRJTYBPIGJFCT-UHFFFAOYSA-N |
CSc1[nH]c(c2cccc(NC(=O)c3cccc4Nc5ccccc5C (=O)Nc34)c2)c(n1)c6ccnc(NC(C)=O)c6; CC(= O)Nc1nccc(c1)c1nc(SC)[NH]c1c1cc(ccc1)NC( =O)c1cccc2Nc3ccccc3C(=O)Nc12; CC(=O)Nc1c c(ccn1)c2c([nH]c(n2)SC)c3cccc(c3)NC(=O)c 4cccc5c4NC(=O)c6ccccc6N5 |
N-{(3P)-3-[(4P)-4-(2-acetamidopyridin-4-yl)-2-(methylsulfanyl)-1H-imidazol-5-yl]phenyl}-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepine-9-carboxamide |
| 48093 | YAB | 1 | C18 H19 Cl N4 O | InChI=1S/C18H19ClN4O/c1-1 2-9-17(20-10-15-3-2-8-24- 15)23-18(22-12)16(11-21-2 3)13-4-6-14(19)7-5-13/h4- 7,9,11,15,20H,2-3,8,10H2, 1H3; OTWBEJZSLGHWCR-UHFFFAOYSA-N |
Clc1ccc(cc1)c1cnn2c(NCC3CCCO3)cc(C)nc21; Cc1cc(n2c(n1)c(cn2)c3ccc(cc3)Cl)NCC4CCC O4; Cc1cc(n2c(n1)c(cn2)c3ccc(cc3)Cl)NC[C @@H]4CCCO4; Cc1cc(NC[C@@H]2CCCO2)n3ncc(c 4ccc(Cl)cc4)c3n1; Cc1cc(NC[CH]2CCCO2)n3n cc(c4ccc(Cl)cc4)c3n1 |
(8R)-3-(4-chlorophenyl)-5-methyl-N-{[(2S)-oxolan-2-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine |
| 48094 | YAC ZINC000263620806 |
0 | C12 H12 O3 | InChI=1S/C12H12O3/c13-11( 8-4-5-9-12(14)15)10-6-2-1 -3-7-10/h1-4,6-8H,5,9H2,( H,14,15)/b8-4-; NTFJREPOKYATTH-YWEYNIOJSA-N |
OC(=O)CC\C=C/C(=O)c1ccccc1; c1ccc(cc1)C( =O)C=CCCC(=O)O; OC(=O)CCC=CC(=O)c1ccccc1 ; O=C(\C=C/CCC(=O)O)c1ccccc1; c1ccc(cc1) C(=O)/C=C\CCC(=O)O |
(4Z)-6-oxo-6-phenylhex-4-enoic acid |
| 48095 | YAD | 2 | C24 H25 N5 O5 | InChI=1S/C24H25N5O5/c30-2 0-19(22(31)26-13-10-16-8- 11-25-12-9-16)27-21(28-23 (20)32)18-7-4-14-29(18)24 (33)34-15-17-5-2-1-3-6-17 /h1-3,5-6,8-9,11-12,18,30 H,4,7,10,13-15H2,(H,26,31 )(H,27,28,32)/t18-/m0/s1; PLCSROHBVUGSBJ-SFHVURJKSA-N |
OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)OCc3ccc cc3)C(=O)NCCc4ccncc4; c1ccc(cc1)COC(=O)N 2CCC[C@H]2C3=NC(=C(C(=O)N3)O)C(=O)NCCc4c cncc4; c1ccc(cc1)COC(=O)N2CCCC2C3=NC(=C( C(=O)N3)O)C(=O)NCCc4ccncc4; OC1=C(N=C(NC 1=O)[CH]2CCCN2C(=O)OCc3ccccc3)C(=O)NCCc4 ccncc4 |
(phenylmethyl) (2~{S})-2-[5-oxidanyl-6-oxidanylidene-4-(2-pyridin-4-ylethylcarbamoyl)-1~{H}-pyrimidin-2-yl]pyrrolidine-1-carboxylate |
| 48096 | YAE | 3 | C14 H21 N2 O7 P S | InChI=1S/C14H21N2O7PS/c1- 3-25-5-4-12(14(18)19)16-7 -11-10(8-23-24(20,21)22)6 -15-9(2)13(11)17/h6-7,12, 17H,3-5,8H2,1-2H3,(H,18,1 9)(H2,20,21,22); OMGMVELSRDRWBU-UHFFFAOYSA-N |
CCSCC[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O )C(O)=O; CCSCC[C@H](N=Cc1c(O)c(C)ncc1CO[ P](O)(O)=O)C(O)=O; Oc1c(/C=N/C(CCSCC)C(= O)O)c(cnc1C)COP(=O)(O)O; CCSCCC(C(=O)O)N =Cc1c(cnc(c1O)C)COP(=O)(O)O; CCSCC[C@@H] (C(=O)O)/N=C/c1c(cnc(c1O)C)COP(=O)(O)O |
(E)-S-ethyl-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-homocysteine |
| 48097 | YAF | 2 | C39 H48 N10 O17 P2 | InChI=1S/C39H48N10O17P2/c 1-17-8-22-23(9-18(17)2)49 -27(52)11-21(19-6-5-7-20( 10-19)34(56)46(3)4)39(49) 36(44-38(58)45-37(39)57)4 7(22)12-24(50)29(53)25(51 )13-63-67(59,60)66-68(61, 62)64-14-26-30(54)31(55)3 5(65-26)48-16-43-28-32(40 )41-15-42-33(28)48/h5-10, 15-16,21,24-27,29-31,35,5 0-55H,11-14H2,1-4H3,(H,59 ,60)(H,61,62)(H2,40,41,42 )(H,45,57,58)/t21-,24-,25 +,26+,27+,29-,30+,31+,35+ ,39-/m0/s1; CXEZEWPFZUPPDK-SIXGFUEYSA-N |
CN(C)C(=O)c1cccc(c1)C1CC(O)N2c3cc(C)c(C) cc3N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC 3OC(n4cnc5c(N)ncnc54)C(O)C3O)C3=NC(=O)NC (=O)C123; Cc1cc2c(cc1C)N3C(CC(C34C(=O)NC (=O)N=C4N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC5 C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8cccc (c8)C(=O)N(C)C)O; Cc1cc2c(cc1C)N3[C@@H]( C[C@H]([C@]34C(=O)NC(=O)N=C4N2C[C@@H]([C @@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]5 [C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O )O)O)O)c8cccc(c8)C(=O)N(C)C)O; CN(C)C(=O )c1cccc(c1)[C@@H]2C[C@@H](O)N3c4cc(C)c(C )cc4N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)( =O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@ @H]5O)n6cnc7c(N)ncnc67)C8=NC(=O)NC(=O)[C @@]238; CN(C)C(=O)c1cccc(c1)[CH]2C[CH](O )N3c4cc(C)c(C)cc4N(C[CH](O)[CH](O)[CH](O )CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]([CH ](O)[CH]5O)n6cnc7c(N)ncnc67)C8=NC(=O)NC( =O)[C]238 |
[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-[3-(dimethylcarbamoyl)phenyl]-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) |
| 48098 | YAG ZINC000067713411 |
4 | C17 H22 N2 O3 S | InChI=1S/C17H22N2O3S/c1-2 2-14-4-2-3-13(9-14)16-18- 10-15(23-16)11-19-7-5-17( 21,12-20)6-8-19/h2-4,9-10 ,20-21H,5-8,11-12H2,1H3; FXCZNKJONOHACS-UHFFFAOYSA-N |
COc1cccc(c1)c2sc(CN3CCC(O)(CO)CC3)cn2; C Oc1cccc(c1)c2ncc(s2)CN3CCC(CC3)(CO)O |
4-(hydroxymethyl)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-ol |
| 48099 | YAI CHEMBL5861201 |
1 | C24 H26 F3 N7 O4 S | InChI=1S/C24H26F3N7O4S/c1 -16-29-31-34(30-16)15-19- 14-20(24(25,26)27)6-2-17( 19)5-9-22(35)32-10-12-33( 13-11-32)23(36)18-3-7-21( 8-4-18)39(28,37)38/h2-4,6 -8,14H,5,9-13,15H2,1H3,(H 2,28,37,38); UTICIZWBNOHDIF-UHFFFAOYSA-N |
Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCN(CC3)C(=O)c 4ccc(cc4)[S](N)(=O)=O)C(F)(F)F)n1; Cc1nn n(n1)Cc2cc(ccc2CCC(=O)N3CCN(CC3)C(=O)c4c cc(cc4)S(=O)(=O)N)C(F)(F)F; NS(=O)(=O)c1 ccc(cc1)C(=O)N1CCN(CC1)C(=O)CCc1ccc(cc1C n1nc(C)nn1)C(F)(F)F |
4-[4-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperazine-1-carbonyl]benzene-1-sulfonamide |
| 48100 | YAJ ZINC000065381241 |
4 | C16 H21 N3 O4 | InChI=1S/C16H21N3O4/c1-19 -7-11(6-12(19)8-20)17-15( 21)5-10-2-3-14-13(4-10)18 -16(22)9-23-14/h2-4,11-12 ,20H,5-9H2,1H3,(H,17,21)( H,18,22)/t11-,12+/m1/s1; GLBAXWCHBKFKRM-NEPJUHHUSA-N |
CN1C[CH](C[CH]1CO)NC(=O)Cc2ccc3OCC(=O)Nc 3c2; CN1C[C@@H](C[C@H]1CO)NC(=O)Cc2ccc3O CC(=O)Nc3c2; CN1CC(CC1CO)NC(=O)Cc2ccc3c( c2)NC(=O)CO3; CN1C[C@@H](C[C@H]1CO)NC(=O )Cc2ccc3c(c2)NC(=O)CO3 |
~{N}-[(3~{R},5~{S})-5-(hydroxymethyl)-1-methyl-pyrrolidin-3-yl]-2-(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)ethanamide |
| 48101 | YAK CHEMBL477014 ZINC000053685061 |
2 | C23 H23 F N4 O6 S2 | InChI=1S/C23H23FN4O6S2/c1 -35(31,32)26-15-9-10-17-1 9(11-15)36(33,34)27-22(25 -17)20-21(29)16-3-2-4-18( 16)28(23(20)30)12-13-5-7- 14(24)8-6-13/h5-11,16,18, 26,29H,2-4,12H2,1H3,(H,25 ,27)/t16-,18+/m1/s1; PAEBVIJMNXTTAT-AEFFLSMTSA-N |
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(=N2)C3 =C(C4CCCC4N(C3=O)Cc5ccc(cc5)F)O; C[S](=O )(=O)Nc1ccc2N=C(N[S](=O)(=O)c2c1)C3=C(O) [C@@H]4CCC[C@@H]4N(Cc5ccc(F)cc5)C3=O; CS (=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(=N2)C3=C ([C@@H]4CCC[C@@H]4N(C3=O)Cc5ccc(cc5)F)O; Fc1ccc(cc1)CN4C(=O)C(C3=Nc2c(cc(cc2)NS( =O)(=O)C)S(=O)(=O)N3)=C(O)C5CCCC45; C[S] (=O)(=O)Nc1ccc2N=C(N[S](=O)(=O)c2c1)C3=C (O)[CH]4CCC[CH]4N(Cc5ccc(F)cc5)C3=O |
N-{3-[(4aR,7aS)-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide |
| 48102 | YAL CHEMBL3314012 |
4 | C28 H37 Cl N2 O4 | InChI=1S/C28H37ClN2O4/c1- 16-5-9-22(21(29)11-16)30- 23(32)14-19(8-10-24(33)34 )26-25(18-6-7-18)27(35-31 -26)20-12-17(13-20)15-28( 2,3)4/h5,9,11,17-20H,6-8, 10,12-15H2,1-4H3,(H,30,32 )(H,33,34)/t17-,19-,20+/m 0/s1; YWTJAGLMNTUIMB-YSIASYRMSA-N |
Cc1ccc(c(c1)Cl)NC(=O)C[C@H](CCC(=O)O)c2c (c(on2)C3CC(C3)CC(C)(C)C)C4CC4; Cc1ccc(N C(=O)C[CH](CCC(O)=O)c2noc([CH]3C[CH](C3) CC(C)(C)C)c2C4CC4)c(Cl)c1; Cc1ccc(NC(=O) C[C@H](CCC(O)=O)c2noc([C@@H]3C[C@H](C3)C C(C)(C)C)c2C4CC4)c(Cl)c1; Cc1ccc(c(c1)Cl )NC(=O)CC(CCC(=O)O)c2c(c(on2)C3CC(C3)CC( C)(C)C)C4CC4 |
(4~{S})-6-[(2-chloranyl-4-methyl-phenyl)amino]-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxidanylidene-hexanoic acid |
| 48103 | YAM CHEMBL1084546 ZINC000034638188 |
4 | C21 H20 F3 N7 O3 S | InChI=1S/C21H20F3N7O3S/c1 -31(35(2,33)34)19-12(4-3- 7-25-19)10-26-18-15(21(22 ,23)24)11-27-20(30-18)28- 14-5-6-16-13(8-14)9-17(32 )29-16/h3-8,11H,9-10H2,1- 2H3,(H,29,32)(H2,26,27,28 ,30); MZDKLVOWGIOKTN-UHFFFAOYSA-N |
CN(c1ncccc1CNc2nc(Nc3ccc4NC(=O)Cc4c3)ncc 2C(F)(F)F)[S](C)(=O)=O; CN(c1c(cccn1)CNc 2c(cnc(n2)Nc3ccc4c(c3)CC(=O)N4)C(F)(F)F) S(=O)(=O)C; O=S(=O)(N(c1ncccc1CNc2nc(ncc 2C(F)(F)F)Nc3cc4c(cc3)NC(=O)C4)C)C |
N-methyl-N-{3-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]pyridin-2-yl}methanesulfonamide |
| 48104 | YAN CHEMBL298461 DB13963 ZINC000000388506 |
1 | C6 H4 Cl2 | InChI=1S/C6H4Cl2/c7-5-3-1 -2-4-6(5)8/h1-4H; RFFLAFLAYFXFSW-UHFFFAOYSA-N |
Clc1ccccc1Cl; c1ccc(c(c1)Cl)Cl | 1,2-DICHLOROBENZENE |
| 48105 | YAO | 3 | C43 H48 N10 O17 P2 | InChI=1S/C43H48N10O17P2/c 1-20-11-26-27(12-21(20)2) 53-31(56)14-25(23-9-6-10- 24(13-23)48-38(60)22-7-4- 3-5-8-22)43(53)40(49-42(6 2)50-41(43)61)51(26)15-28 (54)33(57)29(55)16-67-71( 63,64)70-72(65,66)68-17-3 0-34(58)35(59)39(69-30)52 -19-47-32-36(44)45-18-46- 37(32)52/h3-13,18-19,25,2 8-31,33-35,39,54-59H,14-1 7H2,1-2H3,(H,48,60)(H,63, 64)(H,65,66)(H2,44,45,46) (H,50,61,62)/t25-,28-,29+ ,30+,31+,33-,34+,35+,39+, 43-/m0/s1; TVSQFEAYGQYMKN-MSBGJGFBSA-N |
Cc1cc2c(cc1C)N3C(CC(C34C(=O)NC(=O)N=C4N2 CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n 6cnc7c6ncnc7N)O)O)O)O)O)c8cccc(c8)NC(=O) c9ccccc9)O; Cc1cc2N(C[CH](O)[CH](O)[CH]( O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([C H](O)[CH]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC (=O)[C]67[CH](C[CH](O)N7c2cc1C)c8cccc(NC (=O)c9ccccc9)c8; Cc1cc2N(C[C@H](O)[C@H]( O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H] 3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc4 5)C6=NC(=O)NC(=O)[C@]67[C@@H](C[C@@H](O) N7c2cc1C)c8cccc(NC(=O)c9ccccc9)c8; Cc1cc 2c(cc1C)N3[C@@H](C[C@H]([C@]34C(=O)NC(=O )N=C4N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O P(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n 6cnc7c6ncnc7N)O)O)O)O)O)c8cccc(c8)NC(=O) c9ccccc9)O; O=C(Nc1cccc(c1)C1CC(O)N2c3cc (C)c(C)cc3N(CC(O)C(O)C(O)COP(=O)(O)OP(=O )(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C3=N C(=O)NC(=O)C123)c1ccccc1 |
[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-(3-benzamidophenyl)-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) |
| 48106 | YAP | 0 | C19 H23 N6 O9 P | InChI=1S/C19H23N6O9P/c20- 11(5-9-1-3-10(26)4-2-9)19 (29)34-35(30,31)32-6-12-1 4(27)15(28)18(33-12)25-8- 24-13-16(21)22-7-23-17(13 )25/h1-4,7-8,11-12,14-15, 18,26-28H,5-6,20H2,(H,30, 31)(H2,21,22,23)/t11-,12+ ,14+,15+,18+/m0/s1; NFCVQVDMLQEZAK-URQYDQELSA-N |
N[C@@H](Cc1ccc(O)cc1)C(=O)O[P](O)(=O)OC[ C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)n cnc34; c1cc(ccc1CC(C(=O)OP(=O)(O)OCC2C(C (C(O2)n3cnc4c3ncnc4N)O)O)N)O; c1cc(ccc1C [C@@H](C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H ]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N)O; N[CH ](Cc1ccc(O)cc1)C(=O)O[P](O)(=O)OC[CH]2O[ CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34; C(=O )(C(N)Cc1ccc(O)cc1)OP(=O)(O)OCC4C(C(C(n3 c2ncnc(c2nc3)N)O4)O)O |
5'-O-[(R)-{[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy}(hydroxy)phosphoryl]adenosine |
| 48107 | YAQ CHEMBL4515130 |
1 | C18 H20 Cl N3 O | InChI=1S/C18H20ClN3O/c1-3 -4-5-10-21-13(2)11-17(23) 22-12-16(20-18(21)22)14-6 -8-15(19)9-7-14/h6-9,11-1 2H,3-5,10H2,1-2H3; SJBGJXBZVGMLLE-UHFFFAOYSA-N |
CCCCCN1C(=CC(=O)n2cc(nc12)c3ccc(Cl)cc3)C ; Clc1ccc(cc1)c1cn2c(n1)N(CCCCC)C(C)=CC2 =O; CCCCCN1c2nc(cn2C(=O)C=C1C)c3ccc(cc3) Cl |
(4S)-2-(4-chlorophenyl)-7-methyl-8-pentylimidazo[1,2-a]pyrimidin-5(8H)-one |
| 48108 | YAR | 3 | C14 H21 N2 O7 P S | InChI=1S/C14H21N2O7PS/c1- 3-25-5-4-12(14(18)19)16-7 -11-10(8-23-24(20,21)22)6 -15-9(2)13(11)17/h6-7,15, 17H,3-5,8H2,1-2H3,(H,18,1 9)(H2,20,21,22)/b11-7-,16 -12+; BRPPVXUZMWRMGM-YAHQYOFBSA-N |
O=C(O)C(\CCSCC)=N\C=C1/C(O)=C(C)NC=C1COP (=O)(O)O; CCSCCC(=NC=C1C(=C(C)NC=C1CO[P] (O)(O)=O)O)C(O)=O; CCSCCC(=NC=C1C(=CNC(= C1O)C)COP(=O)(O)O)C(=O)O; CCSCC/C(=N\C=C /1\C(=CNC(=C1O)C)COP(=O)(O)O)/C(=O)O; CC SCCC(=N\C=C1/C(=C(C)NC=C1CO[P](O)(O)=O)O )C(O)=O |
(2E)-4-(ethylsulfanyl)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}butanoic acid |
| 48109 | YAS | 4 | C25 H42 N7 O17 P3 S | InChI=1S/C25H42N7O17P3S/c 1-4-5-16(34)53-9-8-27-15( 33)6-7-28-23(37)20(36)25( 2,3)11-46-52(43,44)49-51( 41,42)45-10-14-19(48-50(3 8,39)40)18(35)24(47-14)32 -13-31-17-21(26)29-12-30- 22(17)32/h12-14,18-20,24, 35-36H,4-11H2,1-3H3,(H,27 ,33)(H,28,37)(H,41,42)(H, 43,44)(H2,26,29,30)(H2,38 ,39,40)/t14-,18-,19-,20-, 24+/m0/s1; CRFNGMNYKDXRTN-JSFVJHESSA-N |
CCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O )(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N )O)OP(=O)(O)O)O; CCCC(=O)SCCNC(=O)CCNC(= O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)O C[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2c nc3c(N)ncnc23; CCCC(=O)SCCNC(=O)CCNC(=O) [C@H](O)C(C)(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)ncnc23; CCCC(=O)SCCNC(=O)CCN C(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC [C@H]1[C@@H]([C@@H]([C@@H](O1)n2cnc3c2nc nc3N)O)OP(=O)(O)O)O |
~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},3~{R},4~{S},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] butanethioate; Butyryl-CoA |
| 48110 | YAT CHEMBL50588 DB13393 ZINC000003830747 |
0 | C29 H40 N2 O4 | InChI=1S/C29H40N2O4/c1-6- 18-17-31-10-8-20-14-27(33 -3)29(35-5)16-23(20)25(31 )12-21(18)11-24-22-15-28( 34-4)26(32-2)13-19(22)7-9 -30-24/h13-16,18,21,24-25 ,30H,6-12,17H2,1-5H3/t18- ,21-,24+,25-/m0/s1; AUVVAXYIELKVAI-CKBKHPSWSA-N |
CC[C@H]1CN2CCc3cc(c(cc3[C@@H]2C[C@@H]1C[ C@@H]4c5cc(c(cc5CCN4)OC)OC)OC)OC; CC[C@H ]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[ C@H]4NCCc5cc(OC)c(OC)cc45; CCC1CN2CCc3cc (c(cc3C2CC1CC4c5cc(c(cc5CCN4)OC)OC)OC)OC ; CC[CH]1CN2CCc3cc(OC)c(OC)cc3[CH]2C[CH] 1C[CH]4NCCc5cc(OC)c(OC)cc45; COc1cc2CCNC (CC3CC4c5cc(OC)c(OC)cc5CCN4CC3CC)c2cc1OC |
emetine; (2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine |
| 48111 | YAU ZINC000263620710 |
1 | C29 H29 Cl2 F N2 O4 | InChI=1S/C29H29Cl2FN2O4/c 30-22-6-1-18(2-7-22)11-24 (36)14-29(38)34-15-21(17- 35)25(16-34)20-5-10-26(31 )27(13-20)33-28(37)12-19- 3-8-23(32)9-4-19/h1-10,13 ,21,24-25,35-36H,11-12,14 -17H2,(H,33,37)/t21-,24-, 25-/m1/s1; LMARVLAZWJAMGJ-NQHRYMMQSA-N |
OC[CH]1CN(C[CH]1c2ccc(Cl)c(NC(=O)Cc3ccc( F)cc3)c2)C(=O)C[CH](O)Cc4ccc(Cl)cc4; O=C (N3CC(c2ccc(Cl)c(NC(=O)Cc1ccc(F)cc1)c2)C (CO)C3)CC(O)Cc4ccc(Cl)cc4; OC[C@H]1CN(C[ C@@H]1c2ccc(Cl)c(NC(=O)Cc3ccc(F)cc3)c2)C (=O)C[C@H](O)Cc4ccc(Cl)cc4; c1cc(ccc1CC( CC(=O)N2CC(C(C2)c3ccc(c(c3)NC(=O)Cc4ccc( cc4)F)Cl)CO)O)Cl; c1cc(ccc1C[C@H](CC(=O) N2C[C@@H]([C@H](C2)c3ccc(c(c3)NC(=O)Cc4c cc(cc4)F)Cl)CO)O)Cl |
N-{2-chloro-5-[(3S,4R)-1-[(3R)-4-(4-chlorophenyl)-3-hydroxybutanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]phenyl}-2-(4-fluorophenyl)acetamide |
| 48112 | YAV | 2 | C46 H40 N2 O10 | InChI=1S/C46H40N2O10/c1-2 9-9-13-39-35(23-29)37(27- 43(49)50)41(57-39)15-11-3 1-5-3-7-33(25-31)45(53)47 -17-19-55-21-22-56-20-18- 48-46(54)34-8-4-6-32(26-3 4)12-16-42-38(28-44(51)52 )36-24-30(2)10-14-40(36)5 8-42/h3-10,13-14,23-26H,1 7-22,27-28H2,1-2H3,(H,47, 53)(H,48,54)(H,49,50)(H,5 1,52); CNJSVQQGSQPFLB-UHFFFAOYSA-N |
Cc1ccc2oc(C#Cc3cccc(c3)C(=O)NCCOCCOCCNC( =O)c4cccc(c4)C#Cc5oc6ccc(C)cc6c5CC(O)=O) c(CC(O)=O)c2c1; Cc1ccc2c(c1)c(c(o2)C#Cc3 cccc(c3)C(=O)NCCOCCOCCNC(=O)c4cccc(c4)C# Cc5c(c6cc(ccc6o5)C)CC(=O)O)CC(=O)O |
2-[2-[2-[3-[2-[2-[2-[[3-[2-[3-(2-hydroxy-2-oxoethyl)-5-methyl-1-benzofuran-2-yl]ethynyl]phenyl]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]ethynyl]-5-methyl-1-benzofuran-3-yl]ethanoic acid |
| 48113 | YAW CHEMBL6055558 |
1 | C23 H25 F4 N7 O3 S | InChI=1S/C23H25F4N7O3S/c1 -15-29-31-34(30-15)14-17- 12-18(23(25,26)27)4-2-16( 17)3-7-22(35)33-10-8-32(9 -11-33)21-6-5-19(13-20(21 )24)38(28,36)37/h2,4-6,12 -13H,3,7-11,14H2,1H3,(H2, 28,36,37); KRYUFJNTMVHKEJ-UHFFFAOYSA-N |
NS(=O)(=O)c1ccc(c(F)c1)N1CCN(CC1)C(=O)CC c1ccc(cc1Cn1nc(C)nn1)C(F)(F)F; Cc1nnn(n1 )Cc2cc(ccc2CCC(=O)N3CCN(CC3)c4ccc(cc4F)S (=O)(=O)N)C(F)(F)F; Cc1nnn(Cc2cc(ccc2CCC (=O)N3CCN(CC3)c4ccc(cc4F)[S](N)(=O)=O)C( F)(F)F)n1 |
3-fluoro-4-[4-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperazin-1-yl]benzene-1-sulfonamide |
| 48114 | YAX | 2 | C47 H51 Cl N10 O4 S | InChI=1S/C47H51ClN10O4S/c 1-27-28(2)63-47-43(27)44( 30-8-12-33(48)13-9-30)53- 40(46-57-56-29(3)58(46)47 )24-41(59)50-18-19-61-20- 21-62-36-16-17-38-39(23-3 6)55-45(54-38)31-10-14-34 (15-11-31)52-42(60)26-49- 25-35-22-32-6-4-5-7-37(32 )51-35/h4-9,12-13,16-17,2 2-23,31,34,40,49,51H,10-1 1,14-15,18-21,24-26H2,1-3 H3,(H,50,59)(H,52,60)(H,5 4,55)/t31-,34+,40-/m0/s1; GGDKOCFPPROLJG-HVSRTJLWSA-N |
Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)N CCOCCOc4ccc5c(c4)[nH]c(n5)C6CCC(CC6)NC(= O)CNCc7cc8ccccc8[nH]7)c9ccc(cc9)Cl)C; Cc 1sc2n3c(C)nnc3[CH](CC(=O)NCCOCCOc4ccc5nc ([nH]c5c4)[CH]6CC[CH](CC6)NC(=O)CNCc7[nH ]c8ccccc8c7)N=C(c9ccc(Cl)cc9)c2c1C; Cc1s c2n3c(C)nnc3[C@H](CC(=O)NCCOCCOc4ccc5nc( [nH]c5c4)[C@@H]6CC[C@@H](CC6)NC(=O)CNCc7 [nH]c8ccccc8c7)N=C(c9ccc(Cl)cc9)c2c1C; C c1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NCCOCC Oc4ccc5c(c4)[nH]c(n5)C6CCC(CC6)NC(=O)CNC c7cc8ccccc8[nH]7)c9ccc(cc9)Cl)C |
2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-~{N}-[2-[2-[[2-[4-[2-(1~{H}-indol-2-ylmethylamino)ethanoylamino]cyclohexyl]-3~{H}-benzimidazol-5-yl]oxy]ethoxy]ethyl]ethanamide |
| 48115 | YAZ ZINC000002504928 |
1 | C9 H7 Cl O3 | InChI=1S/C9H7ClO3/c10-7-5 -6(1-3-8(7)11)2-4-9(12)13 /h1-5,11H,(H,12,13)/b4-2+; VOTXWNQLOVWHNB-DUXPYHPUSA-N |
c1cc(c(cc1C=CC(=O)O)Cl)O; c1cc(c(cc1/C=C /C(=O)O)Cl)O; C(=O)(O)\C=C\c1cc(Cl)c(cc1 )O; OC(=O)C=Cc1ccc(O)c(Cl)c1; OC(=O)\C=C \c1ccc(O)c(Cl)c1 |
(2E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoic acid |
| 48116 | YB | 11 | Yb | InChI=1S/Yb/q+3; AWSFICBXMUKWSK-UHFFFAOYSA-N |
[Yb+3] | YTTERBIUM (III) ION |
| 48117 | YB0 | 3 | C29 H42 N8 O3 S | InChI=1S/C29H42N8O3S/c30- 29(33-16-21-10-5-2-6-11-2 1)32-14-15-41-17-22-24(38 )25(39)28(40-22)37-19-36- 23-26(34-18-35-27(23)37)3 1-13-7-12-20-8-3-1-4-9-20 /h1,3-4,8-9,18-19,21-22,2 4-25,28,38-39H,2,5-7,10-1 7H2,(H3,30,32,33)(H,31,34 ,35)/t22-,24-,25-,28-/m1/ s1; IJAWJZSCQJWFLW-ZYWWQZICSA-N |
c1ccc(cc1)CCCNc2c3c(ncn2)n(cn3)C4C(C(C(O 4)CSCCNC(=N)NCC5CCCCC5)O)O; O[CH]1[CH](O )[CH](O[CH]1CSCCNC(=N)NCC2CCCCC2)n3cnc4c (NCCCc5ccccc5)ncnc34; N=C(NCC1CCCCC1)NCC SCC1OC(n2cnc3c(NCCCc4ccccc4)ncnc32)C(O)C 1O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CSCCN C(=N)NCC2CCCCC2)n3cnc4c(NCCCc5ccccc5)ncn c34; [H]/N=C(/NCCSC[C@@H]1[C@H]([C@H]([C @@H](O1)n2cnc3c2ncnc3NCCCc4ccccc4)O)O)\N CC5CCCCC5 |
5'-S-{2-[N'-(cyclohexylmethyl)carbamimidamido]ethyl}-N-(3-phenylpropyl)-5'-thioadenosine |
| 48118 | YB1 CHEMBL5775664 |
1 | C26 H34 N6 O4 | InChI=1S/C26H34N6O4/c33-2 5(4-3-22-11-27-30-29-22)3 1-12-20-14-32(15-21(20)13 -31)26(34)19-9-23(18-1-2- 18)28-24(10-19)36-16-17-5 -7-35-8-6-17/h9-11,17-18, 20-21H,1-8,12-16H2,(H,27, 29,30); XSPZRFRUMUKODI-UHFFFAOYSA-N |
O=C(CCc1cnn[NH]1)N1CC2CN(CC2C1)C(=O)c1cc (OCC2CCOCC2)nc(c1)C1CC1; c1c(cc(nc1C2CC2 )OCC3CCOCC3)C(=O)N4C[C@@H]5CN(C[C@H]5C4) C(=O)CCc6cnn[nH]6; c1c(cc(nc1C2CC2)OCC3C COCC3)C(=O)N4CC5CN(CC5C4)C(=O)CCc6cnn[nH ]6; O=C(CCc1[nH]nnc1)N2C[C@H]3CN(C[C@@H] 3C2)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6CC6; O= C(CCc1[nH]nnc1)N2C[CH]3CN(C[CH]3C2)C(=O) c4cc(OCC5CCOCC5)nc(c4)C6CC6 |
1-[(3aR,6aS)-5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-(1H-1,2,3-triazol-5-yl)propan-1-one |
| 48119 | YB2 | 0 | Yb | InChI=1S/Yb/q+2; SVJLBBSKJLMTRQ-UHFFFAOYSA-N |
[Yb++]; [Yb+2] | YTTERBIUM (II) ION |
| 48120 | YB3 | 0 | C21 H21 F N6 | InChI=1S/C21H21FN6/c1-14- 12-28-13-16(10-18(22)21(2 8)24-14)20-23-11-15-9-17( 3-4-19(15)25-20)27-7-5-26 (2)6-8-27/h3-4,9-13H,5-8H 2,1-2H3; BAUHPLMKUXWNJQ-UHFFFAOYSA-N |
CN1CCN(CC1)c2ccc3nc(ncc3c2)c4cn5cc(C)nc5 c(F)c4; Cc1cn2cc(cc(c2n1)F)c3ncc4cc(ccc4 n3)N5CCN(CC5)C |
2-(8-fluoranyl-2-methyl-imidazo[1,2-a]pyridin-6-yl)-6-(4-methylpiperazin-1-yl)quinazoline |
| 48121 | YB4 CHEMBL5077230 |
1 | C35 H42 N8 O2 | InChI=1S/C35H42N8O2/c1-5- 23-9-8-10-24(6-2)32(23)39 -34(45)27-15-16-43-30(27) 14-11-25-22-36-35(40-33(2 5)43)38-28-13-12-26(21-29 (28)37-31(44)7-3)42-19-17 -41(4)18-20-42/h8-10,12-1 3,15-16,21-22H,5-7,11,14, 17-20H2,1-4H3,(H,37,44)(H ,39,45)(H,36,38,40); OFKCTLDDZSLLFR-UHFFFAOYSA-N |
CCc1cccc(c1NC(=O)c2ccn-3c2CCc4c3nc(nc4)N c5ccc(cc5NC(=O)CC)N6CCN(CC6)C)CC; CCC(=O )Nc1cc(ccc1Nc2ncc3CCc4n(ccc4C(=O)Nc5c(CC )cccc5CC)c3n2)N6CCN(C)CC6 |
~{N}-(2,6-diethylphenyl)-2-[[4-(4-methylpiperazin-1-yl)-2-(propanoylamino)phenyl]amino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide |
| 48122 | YB5 | 3 | C30 H44 N8 O3 S | InChI=1S/C30H44N8O3S/c31- 30(34-17-22-11-5-2-6-12-2 2)33-15-8-16-42-18-23-25( 39)26(40)29(41-23)38-20-3 7-24-27(35-19-36-28(24)38 )32-14-7-13-21-9-3-1-4-10 -21/h1,3-4,9-10,19-20,22- 23,25-26,29,39-40H,2,5-8, 11-18H2,(H3,31,33,34)(H,3 2,35,36)/t23-,25-,26-,29- /m1/s1; IFVSTAFZZAWVFJ-CTDWIVFPSA-N |
O[CH]1[CH](O)[CH](O[CH]1CSCCCNC(=N)NCC2C CCCC2)n3cnc4c(NCCCc5ccccc5)ncnc34; O[C@H ]1[C@@H](O)[C@@H](O[C@@H]1CSCCCNC(=N)NCC 2CCCCC2)n3cnc4c(NCCCc5ccccc5)ncnc34; N=C (NCC1CCCCC1)NCCCSCC1OC(n2cnc3c(NCCCc4ccc cc4)ncnc32)C(O)C1O; c1ccc(cc1)CCCNc2c3c( ncn2)n(cn3)C4C(C(C(O4)CSCCCNC(=N)NCC5CCC CC5)O)O; [H]/N=C(/NCCCSC[C@@H]1[C@H]([C@ H]([C@@H](O1)n2cnc3c2ncnc3NCCCc4ccccc4)O )O)\NCC5CCCCC5 |
5'-S-{3-[N'-(cyclohexylmethyl)carbamimidamido]propyl}-N-(3-phenylpropyl)-5'-thioadenosine |
| 48123 | YB6 | 1 | C15 H11 F N2 O | InChI=1S/C15H11FN2O/c1-11 (19)18-15-9-6-13(10-17-15 )3-2-12-4-7-14(16)8-5-12/ h4-10H,1H3,(H,17,18,19); RQNJAESPZDCRIQ-UHFFFAOYSA-N |
CC(=O)Nc1ccc(cn1)C#Cc2ccc(F)cc2; O=C(C)N c1ccc(cn1)C#Cc1ccc(F)cc1; CC(=O)Nc1ccc(c n1)C#Cc2ccc(cc2)F |
N-{5-[(4-fluorophenyl)ethynyl]pyridin-2-yl}acetamide |
| 48124 | YB7 CHEMBL4447583 |
1 | C18 H18 F3 N5 O2 S | InChI=1S/C18H18F3N5O2S/c1 -9-4-13(12-3-2-10(6-23-12 )18(19,20)21)25-15(9)16(2 8)26-14(5-22)17-24-7-11(8 -27)29-17/h2-4,6-7,14,25, 27H,5,8,22H2,1H3,(H,26,28 )/t14-/m0/s1; BILBXEUAJZPBIW-AWEZNQCLSA-N |
Cc1cc([nH]c1C(=O)NC(CN)c2ncc(s2)CO)c3ccc (cn3)C(F)(F)F; Cc1cc([nH]c1C(=O)N[CH](CN )c2sc(CO)cn2)c3ccc(cn3)C(F)(F)F; Cc1cc([ nH]c1C(=O)N[C@@H](CN)c2sc(CO)cn2)c3ccc(c n3)C(F)(F)F; Cc1cc([nH]c1C(=O)N[C@@H](CN )c2ncc(s2)CO)c3ccc(cn3)C(F)(F)F |
~{N}-[(1~{S})-2-azanyl-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-3-methyl-5-[5-(trifluoromethyl)pyridin-2-yl]-1~{H}-pyrrole-2-carboxamide |
| 48125 | YB9 | 0 | C6 H15 N2 O7 P | InChI=1S/C6H15N2O7P/c7-6( 11)8-2-1-4(9)5(10)3-15-16 (12,13)14/h4-5,9-10H,1-3H 2,(H3,7,8,11)(H2,12,13,14 )/t4-,5-/m0/s1; QCWIKWZHQRZZSF-WHFBIAKZSA-N |
NC(=O)NCC[C@H](O)[C@@H](O)CO[P](O)(O)=O; O=P(O)(O)OCC(O)C(O)CCNC(N)=O; C(CNC(=O) N)C(C(COP(=O)(O)O)O)O; C(CNC(=O)N)[C@@H] ([C@H](COP(=O)(O)O)O)O; NC(=O)NCC[CH](O) [CH](O)CO[P](O)(O)=O |
1-carbamamido-1,2-dideoxy-5-O-phosphono-L-threo-pentitol |
| 48126 | YBA CHEMBL4533529 |
1 | C18 H16 F4 N4 O2 S | InChI=1S/C18H16F4N4O2S/c1 9-12-5-9(1-2-11(12)18(20, 21)22)13-3-4-14(25-13)16( 28)26-15(6-23)17-24-10(7- 27)8-29-17/h1-5,8,15,25,2 7H,6-7,23H2,(H,26,28)/t15 -/m0/s1; ZKOITYDZLQYLNI-HNNXBMFYSA-N |
NC[C@H](NC(=O)c1[nH]c(cc1)c2ccc(c(F)c2)C (F)(F)F)c3scc(CO)n3; c1cc(c(cc1c2ccc([nH ]2)C(=O)NC(CN)c3nc(cs3)CO)F)C(F)(F)F; c1 cc(c(cc1c2ccc([nH]2)C(=O)N[C@@H](CN)c3nc (cs3)CO)F)C(F)(F)F; NC[CH](NC(=O)c1[nH]c (cc1)c2ccc(c(F)c2)C(F)(F)F)c3scc(CO)n3 |
~{N}-[(1~{S})-2-azanyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[3-fluoranyl-4-(trifluoromethyl)phenyl]-1~{H}-pyrrole-2-carboxamide |
| 48127 | YBB | 1 | C20 H19 F3 N2 O2 | InChI=1S/C20H19F3N2O2/c21 -20(22,23)27-17-8-4-14(5- 9-17)3-6-15-13-16(19(24)2 6)7-10-18(15)25-11-1-2-12 -25/h3-10,13H,1-2,11-12H2 ,(H2,24,26); QQRLGTQPIXISFJ-UHFFFAOYSA-N |
NC(=O)c1ccc(N2CCCC2)c(/C=C/c3ccc(OC(F)(F )F)cc3)c1; c1cc(ccc1C=Cc2cc(ccc2N3CCCC3) C(=O)N)OC(F)(F)F; NC(=O)c1ccc(N2CCCC2)c( C=Cc3ccc(OC(F)(F)F)cc3)c1; c1cc(ccc1/C=C /c2cc(ccc2N3CCCC3)C(=O)N)OC(F)(F)F; FC(F )(F)Oc1ccc(cc1)/C=C/c1cc(ccc1N1CCCC1)C(N )=O |
4-(pyrrolidin-1-yl)-3-{(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl}benzamide |
| 48128 | YBC CHEMBL5556856 |
2 | C17 H16 Cl2 N4 O5 S2 | InChI=1S/C17H16Cl2N4O5S2/ c18-8-2-1-7(3-9(8)19)30-1 6-15(26)13(14(25)12(5-24) 28-16)23-4-10(21-22-23)11 -6-29-17(27)20-11/h1-4,6, 12-16,24-26H,5H2,(H,20,27 )/t12-,13+,14+,15-,16-/m1 /s1; BWEZCWXAMQJAHD-LYYZXLFJSA-N |
c1cc(c(cc1S[C@@H]2[C@@H]([C@H]([C@H]([C@ H](O2)CO)O)n3cc(nn3)c4csc(n4)O)O)Cl)Cl; OC[CH]1O[CH](Sc2ccc(Cl)c(Cl)c2)[CH](O)[C H]([CH]1O)n3cc(nn3)c4csc(O)n4; c1cc(c(cc 1SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4csc(n4)O) O)Cl)Cl; OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c 2)[C@H](O)[C@H]([C@H]1O)n3cc(nn3)c4csc(O )n4 |
(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(2-oxidanyl-1,3-thiazol-4-yl)-1,2,3-triazol-1-yl]oxane-3,5-diol |
| 48129 | YBD CHEMBL5208836 |
1 | C17 H16 Cl F N4 O2 S | InChI=1S/C17H16ClFN4O2S/c 18-11-2-1-9(5-12(11)19)13 -3-4-14(22-13)16(25)23-15 (6-20)17-21-7-10(8-24)26- 17/h1-5,7,15,22,24H,6,8,2 0H2,(H,23,25)/t15-/m1/s1; BCGYPAUBMXRDJQ-OAHLLOKOSA-N |
NC[CH](NC(=O)c1[nH]c(cc1)c2ccc(Cl)c(F)c2 )c3sc(CO)cn3; c1cc(c(cc1c2ccc([nH]2)C(=O )NC(CN)c3ncc(s3)CO)F)Cl; c1cc(c(cc1c2ccc ([nH]2)C(=O)N[C@H](CN)c3ncc(s3)CO)F)Cl; NC[C@@H](NC(=O)c1[nH]c(cc1)c2ccc(Cl)c(F) c2)c3sc(CO)cn3 |
~{N}-[(1~{R})-2-azanyl-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloranyl-3-fluoranyl-phenyl)-1~{H}-pyrrole-2-carboxamide |
| 48130 | YBE | 2 | C28 H37 N5 O4 | InChI=1S/C28H37N5O4/c1-16 -25(17(2)37-32-16)18-9-14 -23-22(15-18)31-26(21-7-6 -8-24(34)30-21)33(23)20-1 2-10-19(11-13-20)29-27(35 )36-28(3,4)5/h9,14-15,19- 21H,6-8,10-13H2,1-5H3,(H, 29,35)(H,30,34)/t19-,20+, 21-/m0/s1; RZFKUAQHDVKWMN-HBMCJLEFSA-N |
Cc1noc(C)c1c1cc2nc(C3CCCC(=O)N3)n(C3CCC( NC(=O)OC(C)(C)C)CC3)c2cc1; Cc1c(c(on1)C) c2ccc3c(c2)nc(n3C4CCC(CC4)NC(=O)OC(C)(C) C)C5CCCC(=O)N5; Cc1onc(C)c1c2ccc3n([C@H] 4CC[C@H](CC4)NC(=O)OC(C)(C)C)c(nc3c2)[C@ @H]5CCCC(=O)N5; Cc1c(c(on1)C)c2ccc3c(c2) nc(n3C4CCC(CC4)NC(=O)OC(C)(C)C)[C@@H]5CC CC(=O)N5; Cc1onc(C)c1c2ccc3n([CH]4CC[CH] (CC4)NC(=O)OC(C)(C)C)c(nc3c2)[CH]5CCCC(= O)N5 |
tert-butyl [(1R,4s)-4-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-6-oxopiperidin-2-yl]-1H-benzimidazol-1-yl}cyclohexyl]carbamate |
| 48131 | YBF | 1 | C27 H20 N4 O3 | InChI=1S/C27H20N4O3/c32-2 7(29-21-10-5-2-6-11-21)20 -13-14-22(25(16-20)31(33) 34)24-18-30(17-19-8-3-1-4 -9-19)26-23(24)12-7-15-28 -26/h1-16,18H,17H2,(H,29, 32); AHZNVHKEQIDYLP-UHFFFAOYSA-N |
[O-][N+](=O)c1cc(ccc1c1cn(Cc2ccccc2)c2nc ccc21)C(=O)Nc1ccccc1; [O-][N+](=O)c1cc(c cc1c2cn(Cc3ccccc3)c4ncccc24)C(=O)Nc5cccc c5; c1ccc(cc1)Cn2cc(c3c2nccc3)c4ccc(cc4[ N+](=O)[O-])C(=O)Nc5ccccc5 |
(4M)-4-(1-benzyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-nitro-N-phenylbenzamide |
| 48132 | YBG | 4 | C43 H81 O13 P | InChI=1S/C43H81O13P/c1-3- 5-7-9-11-13-15-17-18-20-2 2-24-26-28-30-32-37(45)55 -35(34-54-57(51,52)56-43- 41(49)39(47)38(46)40(48)4 2(43)50)33-53-36(44)31-29 -27-25-23-21-19-16-14-12- 10-8-6-4-2/h17-18,35,38-4 3,46-50H,3-16,19-34H2,1-2 H3,(H,51,52)/b18-17+/t35- ,38-,39+,40-,41+,42+,43-/ m0/s1; PDLAMJKMOKWLAJ-QDJAQJDBSA-N |
CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)O C1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O C(=O)CCCCCCC/C=C/CCCCCCCC; CCCCCCCCCCCCC CCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O) O)O)OC(=O)CCCCCCCC=CCCCCCCCC; CCCCCCCCCC CCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH]( O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCC CCCC=CCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OC[C @@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@@H]( O)[C@@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCC C/C=C/CCCCCCCC |
1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoinositol |
| 48133 | YBH ZINC000016051416 |
2 | C29 H28 N4 O6 S | InChI=1S/C29H28N4O6S/c34- 18-20(16-27(35)36)32-29(3 8)22(25-9-5-15-40-25)6-3- 4-14-30-28(37)19-10-12-21 (13-11-19)39-26-17-31-23- 7-1-2-8-24(23)33-26/h1-2, 5,7-13,15,17-18,20,22H,3- 4,6,14,16H2,(H,30,37)(H,3 2,38)(H,35,36)/t20-,22-/m 0/s1; DJLHSAXTGGXZPX-UNMCSNQZSA-N |
c1ccc2c(c1)ncc(n2)Oc3ccc(cc3)C(=O)NCCCCC (c4cccs4)C(=O)NC(CC(=O)O)C=O; OC(=O)C[CH ](NC(=O)[CH](CCCCNC(=O)c1ccc(Oc2cnc3cccc c3n2)cc1)c4sccc4)C=O; OC(=O)C[C@H](NC(=O )[C@@H](CCCCNC(=O)c1ccc(Oc2cnc3ccccc3n2) cc1)c4sccc4)C=O; O=C(O)CC(C=O)NC(=O)C(c1 sccc1)CCCCNC(=O)c4ccc(Oc2nc3c(nc2)cccc3) cc4; c1ccc2c(c1)ncc(n2)Oc3ccc(cc3)C(=O)N CCCC[C@@H](c4cccs4)C(=O)N[C@@H](CC(=O)O) C=O |
4-OXO-3-{6-[4-(QUINOXALIN-2-YLOXY)-BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-BUTYRIC ACID |
| 48134 | YBI | 8 | C50 H56 Cl N11 O3 S | InChI=1S/C50H56ClN11O3S/c 1-30-31(2)66-50-46(30)47( 33-9-13-36(51)14-10-33)55 -43(49-59-58-32(3)62(49)5 0)27-45(64)61-22-20-60(21 -23-61)19-6-24-65-39-17-1 8-41-42(26-39)57-48(56-41 )34-11-15-37(16-12-34)54- 44(63)29-52-28-38-25-35-7 -4-5-8-40(35)53-38/h4-5,7 -10,13-14,17-18,25-26,34, 37,43,52-53H,6,11-12,15-1 6,19-24,27-29H2,1-3H3,(H, 54,63)(H,56,57)/t34-,37+, 43-/m0/s1; WIURLZYDRMMHFO-BPKRYYIFSA-N |
Cc1sc2n3c(C)nnc3[C@H](CC(=O)N4CCN(CCCOc5 ccc6nc([nH]c6c5)[C@H]7CC[C@H](CC7)NC(=O) CNCc8[nH]c9ccccc9c8)CC4)N=C(c%10ccc(Cl)c c%10)c2c1C; Cc1c(sc-2c1C(=NC(c3n2c(nn3)C )CC(=O)N4CCN(CC4)CCCOc5ccc6c(c5)[nH]c(n6 )C7CCC(CC7)NC(=O)CNCc8cc9ccccc9[nH]8)c1c cc(cc1)Cl)C; Cc1sc2n3c(C)nnc3[CH](CC(=O) N4CCN(CCCOc5ccc6nc([nH]c6c5)[CH]7CC[CH]( CC7)NC(=O)CNCc8[nH]c9ccccc9c8)CC4)N=C(c% 10ccc(Cl)cc%10)c2c1C; Cc1c(sc-2c1C(=N[C@ H](c3n2c(nn3)C)CC(=O)N4CCN(CC4)CCCOc5ccc 6c(c5)[nH]c(n6)C7CCC(CC7)NC(=O)CNCc8cc9c cccc9[nH]8)c1ccc(cc1)Cl)C |
~{N}-[4-[6-[3-[4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoyl]piperazin-1-yl]propoxy]-1~{H}-benzimidazol-2-yl]cyclohexyl]-2-(1~{H}-indol-2-ylmethylamino)ethanamide |
| 48135 | YBJ | 0 | C7 H15 N O3 | InChI=1S/C7H15NO3/c1-4-7( 10-2)5(8)3-6(9)11-4/h4-7, 9H,3,8H2,1-2H3/t4-,5-,6?, 7-/m0/s1; ZECQVPSAXSIXIC-KQXJUZEQSA-N |
CO[CH]1[CH](N)C[CH](O)O[CH]1C; CC1C(C(CC (O1)O)N)OC; C[C@H]1[C@@H]([C@H](C[C@H](O 1)O)N)OC; CO[C@@H]1[C@@H](N)C[C@H](O)O[C @H]1C |
(2~{S},4~{S},5~{R},6~{S})-4-azanyl-5-methoxy-6-methyl-oxan-2-ol; L-actinosamine |
| 48136 | YBK CHEMBL5571192 |
1 | C28 H25 F5 N4 O4 | InChI=1S/C28H25F5N4O4/c1- 14-9-16-10-17(11-20(41-4) 23(16)37-36-14)25(38)34-1 3-27(40,28(31,32)33)21-12 -19(26(2,3)39)22(30)24(35 -21)15-5-7-18(29)8-6-15/h 5-12,39-40H,13H2,1-4H3,(H ,34,38)/t27-/m0/s1; XMOSIGSMKGYOBC-MHZLTWQESA-N |
Cc1cc2cc(cc(c2nn1)OC)C(=O)NCC(c3cc(c(c(n 3)c4ccc(cc4)F)F)C(C)(C)O)(C(F)(F)F)O; Cc 1cc2cc(cc(c2nn1)OC)C(=O)NC[C@](c3cc(c(c( n3)c4ccc(cc4)F)F)C(C)(C)O)(C(F)(F)F)O; C Oc1cc(cc2cc(C)nnc12)C(=O)NC[C](O)(c3cc(c (F)c(n3)c4ccc(F)cc4)C(C)(C)O)C(F)(F)F; C C(C)(O)c1cc(nc(c2ccc(F)cc2)c1F)C(O)(CNC( =O)c1cc2cc(C)nnc2c(c1)OC)C(F)(F)F; COc1c c(cc2cc(C)nnc12)C(=O)NC[C@](O)(c3cc(c(F) c(n3)c4ccc(F)cc4)C(C)(C)O)C(F)(F)F |
8-methoxy-3-methyl-N-{(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-hydroxypropyl}cinnoline-6-carboxamide |
| 48137 | YBL | 1 | C17 H17 Cl2 N O | InChI=1S/C17H17Cl2NO/c1-3 -12(2)21-17(14-5-4-8-20-1 1-14)9-13-6-7-15(18)10-16 (13)19/h4-12H,3H2,1-2H3/t 12-/m0/s1; GDYZZBINQYUQBF-LBPRGKRZSA-N |
CC[CH](C)OC(=Cc1ccc(Cl)cc1Cl)c2cccnc2; C C[C@@H](C)O/C(=C\c1ccc(cc1Cl)Cl)/c2cccnc 2; CCC(C)OC(=Cc1ccc(cc1Cl)Cl)c2cccnc2; C C[C@@H](C)OC(=C\c1ccc(Cl)cc1Cl)/c2cccnc2 ; Clc1ccc(/C=C(\OC(C)CC)c2cccnc2)c(Cl)c1 |
3-[(Z)-1-{[(2S)-butan-2-yl]oxy}-2-(2,4-dichlorophenyl)ethenyl]pyridine |
| 48138 | YBM CHEMBL5219075 |
4 | C11 H18 N5 O5 P | InChI=1S/C11H18N5O5P/c12- 11-15-8-6(4-14-9(8)10(18) 16-11)3-13-7(5-17)1-2-22( 19,20)21/h4,7,13-14,17H,1 -3,5H2,(H2,19,20,21)(H3,1 2,15,16,18)/t7-/m0/s1; WDBHHLGLZFXXDD-ZETCQYMHSA-N |
c1c(c2c([nH]1)c(nc(n2)N)O)CNC(CCP(=O)(O) O)CO; Nc1nc(O)c2[nH]cc(CN[CH](CO)CC[P](O )(O)=O)c2n1; c1c(c2c([nH]1)c(nc(n2)N)O)C N[C@@H](CCP(=O)(O)O)CO; O=P(O)(O)CCC(CO) NCc1c[NH]c2c(O)nc(N)nc21; Nc1nc(O)c2[nH] cc(CN[C@H](CO)CC[P](O)(O)=O)c2n1 |
[(3S)-3-{[(2-amino-4-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}-4-hydroxybutyl]phosphonic acid |
| 48139 | YBN CHEMBL2312449 ZINC000095594473 |
3 | C22 H23 N O4 S | InChI=1S/C22H23NO4S/c1-25 -17-6-4-5-15(13-17)14-26- 22(24)21-20(27-16-9-11-23 -12-10-16)18-7-2-3-8-19(1 8)28-21/h2-8,13,16,23H,9- 12,14H2,1H3; GEVWCNOQZDSSIG-UHFFFAOYSA-N |
COc1cccc(COC(=O)c2sc3ccccc3c2OC4CCNCC4)c 1; O=C(OCc1cccc(OC)c1)c4sc2ccccc2c4OC3CC NCC3; COc1cccc(c1)COC(=O)c2c(c3ccccc3s2) OC4CCNCC4 |
3-methoxybenzyl 3-(piperidin-4-yloxy)-1-benzothiophene-2-carboxylate |
| 48140 | YBO | 2 | C24 H20 F2 N4 O4 S2 | InChI=1S/C24H20F2N4O4S2/c 25-16-6-4-15(5-7-16)22-17 (9-14-3-8-21(18(26)10-14) 36(27,33)34)20(11-13-1-2- 13)30(29-22)24-28-19(12-3 5-24)23(31)32/h3-8,10,12- 13H,1-2,9,11H2,(H,31,32)( H2,27,33,34); XAHAUTPHLZAEKK-UHFFFAOYSA-N |
N[S](=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2c4ccc (F)cc4)c5scc(n5)C(O)=O)cc1F; NS(=O)(=O)c 1ccc(cc1F)Cc1c(nn(c2nc(cs2)C(=O)O)c1CC1C C1)c1ccc(F)cc1; c1cc(ccc1c2c(c(n(n2)c3nc (cs3)C(=O)O)CC4CC4)Cc5ccc(c(c5)F)S(=O)(= O)N)F |
(2P)-2-{5-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid |
| 48141 | YBP | 1 | C12 H11 Cl N2 O | InChI=1S/C12H11ClN2O/c1-2 -11(16)14-10-7-6-8-4-3-5- 9(13)12(8)15-10/h3-7H,2H2 ,1H3,(H,14,15,16); YMMWAAJZXZXXIN-UHFFFAOYSA-N |
CCC(=O)Nc1ccc2cccc(Cl)c2n1; CCC(=O)Nc1cc c2cccc(c2n1)Cl |
~{N}-(8-chloranylquinolin-2-yl)propanamide |
| 48142 | YBR ZINC000001701273 |
0 | C6 H11 N O4 | InChI=1S/C6H11NO4/c1-7-4( 6(10)11)2-3-5(8)9/h4,7H,2 -3H2,1H3,(H,8,9)(H,10,11) /t4-/m1/s1; XLBVNMSMFQMKEY-SCSAIBSYSA-N |
CN[CH](CCC(O)=O)C(O)=O; CNC(CCC(=O)O)C(= O)O; CN[C@H](CCC(=O)O)C(=O)O; CN[C@H](CC C(O)=O)C(O)=O |
N-methyl-D-glutamic acid |
| 48143 | YBS CHEMBL4298172 DB16987 |
1 | C23 H23 N3 O2 | InChI=1S/C23H23N3O2/c27-2 2(20-7-4-12-25-21(20)19-8 -13-24-14-9-19)26-15-10-2 3(28,11-16-26)17-18-5-2-1 -3-6-18/h1-9,12-14,28H,10 -11,15-17H2; XKUZMIUSBMCVPP-UHFFFAOYSA-N |
c1ccc(cc1)CC2(CCN(CC2)C(=O)c3cccnc3c4ccn cc4)O; OC1(CCN(CC1)C(=O)c2cccnc2c3ccncc3 )Cc4ccccc4 |
[4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]-(2-pyridin-4-ylpyridin-3-yl)methanone |
| 48144 | YBT | 17 | C8 H19 N O5 Y | InChI=1S/C8H19NO5.Y/c10-3 -1-9(2-4-11)8(5-12,6-13)7 -14;/h10-14H,1-7H2;; KSJVCBJVYSTBHB-UHFFFAOYSA-N |
C1C[OH][Y]234[N]1(CC[OH]2)C(C[OH]3)(C[OH ]4)CO; C1C[O@@H][Y]234[N]1(CC[O@@H]2)C(C [OH]3)(C[OH]4)CO; [Y].OCCN(CCO)C(CO)(CO) CO |
BIS-(2-HYDROXYETHYL)AMINO-TRIS(HYDROXYMETHYL)METHANE YTTRIUM |
| 48145 | YBU | 1 | C9 H7 N3 O | InChI=1S/C9H7N3O/c10-6-8- 11-12-9(13-8)7-4-2-1-3-5- 7/h1-6,10H/b10-6-; YVGIABMOZOZHSD-POHAHGRESA-N |
[H]/N=C\c1nnc(o1)c2ccccc2; c1ccc(cc1)c2n nc(o2)C=N; N=Cc1oc(nn1)c2ccccc2 |
(5-phenyl-1,3,4-oxadiazol-2-yl)methanimine |
| 48146 | YBV CHEMBL4853420 |
2 | C8 H11 Cl N4 O | InChI=1S/C8H11ClN4O/c1-13 -8(14)7(9)6(4-11-13)12-5- 2-10-3-5/h4-5,10,12H,2-3H 2,1H3; GZHCENKGUMJQPY-UHFFFAOYSA-N |
CN1C(=O)C(=C(C=N1)NC2CNC2)Cl; CN1N=CC(=C (Cl)C1=O)NC2CNC2 |
5-(azetidin-3-ylamino)-4-chloranyl-2-methyl-pyridazin-3-one |
| 48147 | YBX ZINC000001674074 |
0 | C4 H8 O2 S | InChI=1S/C4H8O2S/c1-2-7-3 -4(5)6/h2-3H2,1H3,(H,5,6); VJIKFWJCVWFZIN-UHFFFAOYSA-N |
CCSCC(=O)O; CCSCC(O)=O; O=C(O)CSCC | (ethylsulfanyl)acetic acid |
| 48148 | YBY CHEMBL1236892 ZINC000035802305 |
1 | C15 H17 I N2 O8 | InChI=1S/C15H17IN2O8/c16- 8-5-7(1-3-11(8)19)6-10(14 (24)25)18-15(26)17-9(13(2 2)23)2-4-12(20)21/h1,3,5, 9-10,19H,2,4,6H2,(H,20,21 )(H,22,23)(H,24,25)(H2,17 ,18,26)/t9-,10-/m0/s1; GUNPTUQXZIVQBT-UWVGGRQHSA-N |
c1cc(c(cc1C[C@@H](C(=O)O)NC(=O)N[C@@H](C CC(=O)O)C(=O)O)I)O; c1cc(c(cc1CC(C(=O)O) NC(=O)NC(CCC(=O)O)C(=O)O)I)O; OC(=O)CC[C @H](NC(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(O)=O )C(O)=O; Ic1cc(ccc1O)CC(C(=O)O)NC(=O)NC( C(=O)O)CCC(=O)O; OC(=O)CC[CH](NC(=O)N[CH ](Cc1ccc(O)c(I)c1)C(O)=O)C(O)=O |
N-{[(1S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl]carbamoyl}-L-glutamic acid; (S)-2-(3-((S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl)ureido)pentanedioic acid |
| 48149 | YBZ | 1 | C9 H7 N3 S | InChI=1S/C9H7N3S/c10-6-8- 11-12-9(13-8)7-4-2-1-3-5- 7/h1-6,10H/b10-6-; QVNBGQAFZXYKBT-POHAHGRESA-N |
N=Cc1sc(nn1)c2ccccc2; c1ccc(cc1)c2nnc(s2 )C=N; [H]/N=C\c1nnc(s1)c2ccccc2 |
(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine |
| 48150 | YC0 CHEMBL5572492 |
1 | C33 H46 N2 O6 | InChI=1S/C33H46N2O6/c1-19 -20-8-9-24-31(4,21(20)16- 23(37)26(19)38)13-15-33(6 )25-17-30(3,12-10-29(25,2 )11-14-32(24,33)5)35-28(4 0)34-22(18-36)27(39)41-7/ h8-9,16,22,25,36,38H,10-1 5,17-18H2,1-7H3,(H2,34,35 ,40)/t22-,25+,29+,30+,31- ,32+,33-/m0/s1; PJLZTFVARNCYGK-CPKSEDGTSA-N |
CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C 4CC(CC5)(C)NC(=O)NC(CO)C(=O)OC)C)C)C)C)O ; CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4( [C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)NC(=O )N[C@@H](CO)C(=O)OC)C)C)C)C)O; COC(=O)[C @H](CO)NC(=O)N[C@]1(C)CC[C@]2(C)CC[C@]3( C)C4=CC=C5C(=C(O)C(=O)C=C5[C@]4(C)CC[C@@ ]3(C)[C@@H]2C1)C; COC(=O)[CH](CO)NC(=O)N [C]1(C)CC[C]2(C)CC[C]3(C)C4=CC=C5C(=C(O) C(=O)C=C5[C]4(C)CC[C]3(C)[CH]2C1)C |
methyl (2~{S})-2-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]-3-oxidanyl-propanoate |
| 48151 | YC1 CHEMBL333985 DB19979 ZINC000001492386 |
1 | C19 H16 N2 O2 | InChI=1S/C19H16N2O2/c22-1 3-15-10-11-18(23-15)19-16 -8-4-5-9-17(16)21(20-19)1 2-14-6-2-1-3-7-14/h1-11,2 2H,12-13H2; OQQVFCKUDYMWGV-UHFFFAOYSA-N |
c1ccc(cc1)Cn2c3ccccc3c(n2)c4ccc(o4)CO; O Cc1oc(cc1)c2nn(Cc3ccccc3)c4ccccc24 |
[5-[1-(phenylmethyl)indazol-3-yl]furan-2-yl]methanol |
| 48152 | YC2 CHEMBL510924 ZINC000039112304 |
1 | C19 H24 I N3 O8 | InChI=1S/C19H24IN3O8/c20- 12-6-4-11(5-7-12)16(26)21 -10-2-1-3-13(17(27)28)22- 19(31)23-14(18(29)30)8-9- 15(24)25/h4-7,13-14H,1-3, 8-10H2,(H,21,26)(H,24,25) (H,27,28)(H,29,30)(H2,22, 23,31)/t13-,14-/m0/s1; ROXRILBFJQYPNZ-KBPBESRZSA-N |
OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)c1ccc (I)cc1)C(O)=O)C(O)=O; O=C(c1ccc(I)cc1)NC CCCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O; c1 cc(ccc1C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C @@H](CCC(=O)O)C(=O)O)I; OC(=O)CC[C@H](NC (=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(O)=O )C(O)=O; c1cc(ccc1C(=O)NCCCCC(C(=O)O)NC( =O)NC(CCC(=O)O)C(=O)O)I |
N-{[(1S)-1-carboxy-5-{[(4-iodophenyl)carbonyl]amino}pentyl]carbamoyl}-L-glutamic acid; (S)-2-(3-((S)-1-carboxy-(4-iodobenzamido)pentyl)ureido)pentanedioic acid |
| 48153 | YC3 | 0 | C16 H17 N O2 S | InChI=1S/C16H17NO2S/c17-1 5(16(18)19)9-11-4-3-6-12( 8-11)14-7-2-1-5-13(14)10- 20/h1-8,15,20H,9-10,17H2, (H,18,19)/t15-/m0/s1; NBALBHDXCXZFNI-HNNXBMFYSA-N |
N[C@@H](Cc1cccc(c1)c2ccccc2CS)C(O)=O; c1 ccc(c(c1)CS)c2cccc(c2)C[C@@H](C(=O)O)N; N[CH](Cc1cccc(c1)c2ccccc2CS)C(O)=O; c1cc c(c(c1)CS)c2cccc(c2)CC(C(=O)O)N; SCc1ccc cc1c1cccc(CC(N)C(=O)O)c1 |
3-[2-(sulfanylmethyl)phenyl]-L-phenylalanine |
| 48154 | YC4 CHEMBL4871852 |
2 | C9 H13 Cl N4 O | InChI=1S/C9H13ClN4O/c1-14 -9(15)8(10)7(5-12-14)13-6 -2-3-11-4-6/h5-6,11,13H,2 -4H2,1H3/t6-/m0/s1; VEVITSUXBQZDFS-LURJTMIESA-N |
CN1C(=O)C(=C(C=N1)NC2CCNC2)Cl; CN1N=CC(= C(Cl)C1=O)N[C@H]2CCNC2; CN1C(=O)C(=C(C=N 1)N[C@H]2CCNC2)Cl; CN1N=CC(=C(Cl)C1=O)N[ CH]2CCNC2 |
4-chloranyl-2-methyl-5-[[(3~{S})-pyrrolidin-3-yl]amino]pyridazin-3-one |
| 48155 | YC5 ZINC000020247140 |
1 | C6 H6 F N S | InChI=1S/C6H6FNS/c7-5-3-4 (9)1-2-6(5)8/h1-3,9H,8H2; MAOWDGRYXPTHRM-UHFFFAOYSA-N |
c1cc(c(cc1S)F)N; Nc1ccc(S)cc1F | 4-azanyl-3-fluoranyl-benzenethiol |
| 48156 | YC6 | 1 | C10 H12 N2 O6 | InChI=1S/C10H12N2O6/c13-3 -5-2-12(10(17)11-9(5)16)8 -1-6(15)7(4-14)18-8/h2-3, 6-8,14-15H,1,4H2,(H,11,16 ,17)/t6-,7+,8-/m0/s1; MVORBLZUGBSUNB-RNJXMRFFSA-N |
C1C(C(OC1N2C=C(C(=O)NC2=O)C=O)CO)O; OC[C @H]1O[C@@H](C[C@@H]1O)N2C=C(C=O)C(=O)NC2 =O; C1[C@@H]([C@H](O[C@@H]1N2C=C(C(=O)NC 2=O)C=O)CO)O; OC[CH]1O[CH](C[CH]1O)N2C=C (C=O)C(=O)NC2=O; O=CC1=CN(C(=O)NC1=O)C1C C(O)C(CO)O1 |
1-(2-deoxy-alpha-D-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione |
| 48157 | YC8 CHEMBL3774845 |
4 | C16 H16 N2 O3 | InChI=1S/C16H16N2O3/c19-1 5(8-4-7-12-5-2-1-3-6-12)1 8-14-11-17-10-9-13(14)16( 20)21/h1-3,5-6,9-11H,4,7- 8H2,(H,18,19)(H,20,21); FLWYUGQMDDTDDS-UHFFFAOYSA-N |
c1ccc(cc1)CCCC(=O)Nc2cnccc2C(=O)O; OC(=O )c1ccncc1NC(=O)CCCc2ccccc2 |
3-(4-phenylbutanoylamino)pyridine-4-carboxylic acid |
| 48158 | YC9 CHEMBL2414637 ZINC000096282358 |
4 | C11 H17 N4 O5 P | InChI=1S/C11H17N4O5P/c16- 5-8(1-2-21(18,19)20)12-3- 7-4-13-10-9(7)14-6-15-11( 10)17/h4,6,8,12-13,16H,1- 3,5H2,(H,14,15,17)(H2,18, 19,20)/t8-/m1/s1; YYXVNWBGVIIBOW-MRVPVSSYSA-N |
OC[C@@H](CC[P](O)(O)=O)NCc1c[nH]c2C(=O)N C=Nc12; OC[CH](CC[P](O)(O)=O)NCc1c[nH]c2 C(=O)NC=Nc12; c1c(c2c([nH]1)C(=O)NC=N2)C NC(CCP(=O)(O)O)CO; O=P(O)(O)CCC(CO)NCc1c [NH]c2c1N=CNC2=O; c1c(c2c([nH]1)C(=O)NC= N2)CN[C@H](CCP(=O)(O)O)CO |
[(3R)-4-hydroxy-3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}butyl]phosphonic acid |
| 48159 | YCB CHEMBL5412814 |
1 | C25 H34 N6 | InChI=1S/C25H34N6/c1-31(2 )16-6-13-27-25-29-23-10-9 -21(20-7-4-3-5-8-20)17-22 (23)24(30-25)28-18-19-11- 14-26-15-12-19/h3-5,7-10, 17,19,26H,6,11-16,18H2,1- 2H3,(H2,27,28,29,30); ZQESDCZQQXAWMA-UHFFFAOYSA-N |
CN(C)CCCNc1nc(NCC2CCNCC2)c3cc(ccc3n1)c4c cccc4; CN(C)CCCNc1nc2ccc(cc2c(n1)NCC3CCN CC3)c4ccccc4 |
~{N}2-[3-(dimethylamino)propyl]-6-phenyl-~{N}4-(piperidin-4-ylmethyl)quinazoline-2,4-diamine |
| 48160 | YCC CHEMBL5572187 |
1 | C34 H46 N2 O6 | InChI=1S/C34H46N2O6/c1-20 -21-8-9-24-31(4,22(21)16- 23(37)26(20)38)13-15-33(6 )25-17-30(3,12-10-29(25,2 )11-14-32(24,33)5)35-28(4 0)36-34(18-42-19-34)27(39 )41-7/h8-9,16,25,38H,10-1 5,17-19H2,1-7H3,(H2,35,36 ,40)/t25-,29-,30-,31+,32- ,33+/m1/s1; DSRGJYYWXNYGJM-MRZDQBBQSA-N |
COC(=O)C1(COC1)NC(=O)N[C@]2(C)CC[C@]3(C) CC[C@]4(C)C5=CC=C6C(=C(O)C(=O)C=C6[C@]5( C)CC[C@@]4(C)[C@@H]3C2)C; CC1=C(C(=O)C=C 2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5( [C@H]4C[C@](CC5)(C)NC(=O)NC6(COC6)C(=O)O C)C)C)C)C)O; COC(=O)C1(COC1)NC(=O)N[C]2( C)CC[C]3(C)CC[C]4(C)C5=CC=C6C(=C(O)C(=O) C=C6[C]5(C)CC[C]4(C)[CH]3C2)C; CC1=C(C(= O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)( C)NC(=O)NC6(COC6)C(=O)OC)C)C)C)C)O |
methyl 3-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]oxetane-3-carboxylate |
| 48161 | YCD | 1 | C16 H18 F N2 O7 P | InChI=1S/C16H18FN2O7P/c1- 9-15(20)13(12(6-18-9)8-26 -27(23,24)25)7-19-14-4-10 (16(21)22)2-3-11(14)5-17/ h2-4,6,19-20H,5,7-8H2,1H3 ,(H,21,22)(H2,23,24,25); MGRVCHMHEIIJND-UHFFFAOYSA-N |
Cc1ncc(CO[P](O)(O)=O)c(CNc2cc(ccc2CF)C(O )=O)c1O; Oc1c(CNc2cc(ccc2CF)C(=O)O)c(cnc 1C)COP(=O)(O)O; Cc1c(c(c(cn1)COP(=O)(O)O )CNc2cc(ccc2CF)C(=O)O)O |
(4~{R})-4-(fluoranylmethyl)-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclohexene-1-carboxylic acid |
| 48162 | YCE ZINC000096282363 |
2 | C10 H15 N4 O5 P | InChI=1S/C10H15N4O5P/c15- 7(4-20(17,18)19)3-11-1-6- 2-12-9-8(6)13-5-14-10(9)1 6/h2,5,7,11-12,15H,1,3-4H 2,(H,13,14,16)(H2,17,18,1 9)/t7-/m1/s1; GLYTVTTVHOOYFN-SSDOTTSWSA-N |
O[C@H](CNCc1c[nH]c2C(=O)NC=Nc12)C[P](O)( O)=O; O[CH](CNCc1c[nH]c2C(=O)NC=Nc12)C[P ](O)(O)=O; c1c(c2c([nH]1)C(=O)NC=N2)CNCC (CP(=O)(O)O)O; O=P(O)(O)CC(O)CNCc1c[NH]c 2c1N=CNC2=O; c1c(c2c([nH]1)C(=O)NC=N2)CN C[C@H](CP(=O)(O)O)O |
[(2R)-2-hydroxy-3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}propyl]phosphonic acid |
| 48163 | YCF ZINC000095920503 |
1 | C19 H24 N10 O3 | InChI=1S/C19H24N10O3/c1-1 1(24-26-17(20)28-31)13-3- 7-15(8-4-13)22-19(30)23-1 6-9-5-14(6-10-16)12(2)25- 27-18(21)29-32/h3-10,31-3 2H,1-2H3,(H3,20,26,28)(H3 ,21,27,29)(H2,22,23,30)/b 24-11+,25-12+; VVGIJVMXIRYKIO-DHSUVYDUSA-N |
CC(=NNC(N)=NO)c1ccc(NC(=O)Nc2ccc(cc2)C(C )=NNC(=N)NO)cc1; O=C(Nc1ccc(cc1)\C(=N\NC (=N\O)\N)C)Nc2ccc(\C(=N\NC(=[N@H])NO)C)c c2; CC(=NNC(=NO)N)c1ccc(cc1)NC(=O)Nc2ccc (cc2)C(=NNC(=N)NO)C; CC(=N/N/C(N)=N/O)\c 1ccc(NC(=O)Nc2ccc(cc2)C(/C)=N/NC(=N)NO)c c1; [H]/N=C(\N/N=C(\C)/c1ccc(cc1)NC(=O)N c2ccc(cc2)/C(=N/N/C(=N/O)/N)/C)/NO |
(2E)-N-hydroxy-2-[1-(4-{[(4-{(1E)-1-[2-(N'-hydroxycarbamimidoyl)hydrazinylidene]ethyl}phenyl)carbamoyl]amino}phenyl)ethylidene]hydrazinecarboximidamide |
| 48164 | YCG CHEMBL5285548 |
1 | C18 H19 N3 O | InChI=1S/C18H19N3O/c1-13- 6-4-5-7-15(13)16-12-18(2, 3)21(20-16)17(22)14-8-10- 19-11-9-14/h4-11H,12H2,1- 3H3; YQBXKJJOBGJGKY-UHFFFAOYSA-N |
Cc1ccccc1C2=NN(C(C2)(C)C)C(=O)c3ccncc3; Cc1ccccc1C2=NN(C(=O)c3ccncc3)C(C)(C)C2 |
[5,5-dimethyl-3-(2-methylphenyl)-4~{H}-pyrazol-1-yl]-pyridin-4-yl-methanone |
| 48165 | YCH ZINC000197250164 |
12 | C3 H7 B O4 | InChI=1S/C3H7BO4/c5-1-3-2 -7-4(6)8-3/h3,5-6H,1-2H2/ t3-/m0/s1; HXGHIZVNPXUHFK-VKHMYHEASA-N |
OC[CH]1COB(O)O1; OC[C@H]1COB(O)O1; B1(OC C(O1)CO)O; B1(OC[C@@H](O1)CO)O |
[(4~{S})-2-oxidanyl-1,3,2-dioxaborolan-4-yl]methanol |
| 48166 | YCI | 2 | C16 H10 F N O6 S | InChI=1S/C16H10FNO6S/c17- 25(22,23)24-10-6-4-9(5-7- 10)11-2-1-3-12-14(11)18-8 -13(15(12)19)16(20)21/h1- 8H,(H,18,19)(H,20,21); RUPVSIWTYCGYAC-UHFFFAOYSA-N |
OC(=O)C1=CNc2c(cccc2c3ccc(O[S](F)(=O)=O) cc3)C1=O; c1cc(c2c(c1)C(=O)C(=CN2)C(=O)O )c3ccc(cc3)OS(=O)(=O)F; FS(=O)(=O)Oc1ccc (cc1)c1cccc2c1NC=C(C2=O)C(=O)O |
8-{4-[(fluorosulfonyl)oxy]phenyl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid |
| 48167 | YCJ CHEMBL5276973 |
1 | C25 H26 N2 O2 | InChI=1S/C25H26N2O2/c1-19 -7-8-22(21-9-13-26-14-10- 21)23(17-19)24(28)27-15-1 1-25(29,12-16-27)18-20-5- 3-2-4-6-20/h2-10,13-14,17 ,29H,11-12,15-16,18H2,1H3; SUPCEIFGZKXNGG-UHFFFAOYSA-N |
Cc1ccc(c2ccncc2)c(c1)C(=O)N3CCC(O)(CC3)C c4ccccc4; Cc1ccc(c(c1)C(=O)N2CCC(CC2)(Cc 3ccccc3)O)c4ccncc4 |
(5-methyl-2-pyridin-4-yl-phenyl)-[4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]methanone |
| 48168 | YCK | 0 | C17 H35 N4 O8 P | InChI=1S/C17H35N4O8P/c1-1 1(2)9-12(18)15(24)21-8-7- 19-13(22)5-6-20-16(25)14( 23)17(3,4)10-29-30(26,27) 28/h11-12,14,23H,5-10,18H 2,1-4H3,(H,19,22)(H,20,25 )(H,21,24)(H2,26,27,28)/t 12-,14-/m0/s1; OHVFVHYHCFDMRA-JSGCOSHPSA-N |
CC(C)CC(C(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)C OP(=O)(O)O)O)N; O=P(O)(O)OCC(C)(C)C(O)C( =O)NCCC(=O)NCCNC(=O)C(N)CC(C)C; CC(C)C[C @@H](C(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C )COP(=O)(O)O)O)N; CC(C)C[C@H](N)C(=O)NCC NC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O) =O; CC(C)C[CH](N)C(=O)NCCNC(=O)CCNC(=O)[ CH](O)C(C)(C)CO[P](O)(O)=O |
N-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]-L-leucinamide |
| 48169 | YCL CHEMBL1962360 ZINC000073242999 |
1 | C15 H19 Cl N4 O4 | InChI=1S/C15H19ClN4O4/c16 -8-12(17)19-7-3-6-11(13(1 8)21)20-14(22)9-4-1-2-5-1 0(9)15(23)24/h1-2,4-5,11H ,3,6-8H2,(H2,17,19)(H2,18 ,21)(H,20,22)(H,23,24)/t1 1-/m0/s1; VUCFCRGOVAAFJN-NSHDSACASA-N |
[H]/N=C(/CCl)\NCCC[C@@H](C(=O)N)NC(=O)c1 ccccc1C(=O)O; c1ccc(c(c1)C(=O)NC(CCCNC(= N)CCl)C(=O)N)C(=O)O; NC(=O)[CH](CCCNC(=N )CCl)NC(=O)c1ccccc1C(O)=O; NC(=O)[C@H](C CCNC(=N)CCl)NC(=O)c1ccccc1C(O)=O; ClCC(= [N@H])NCCCC(C(=O)N)NC(=O)c1ccccc1C(=O)O |
2-{[(2S)-1-amino-5-{[(1Z)-2-chloroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid; o-Cl-amidine |
| 48170 | YCM DB02987 ZINC000001596714 |
0 | C5 H10 N2 O3 S | InChI=1S/C5H10N2O3S/c6-3( 5(9)10)1-11-2-4(7)8/h3H,1 -2,6H2,(H2,7,8)(H,9,10)/t 3-/m0/s1; VFKYKPOTSJWPIU-VKHMYHEASA-N |
N[C@@H](CSCC(N)=O)C(O)=O; C([C@@H](C(=O) O)N)SCC(=O)N; N[CH](CSCC(N)=O)C(O)=O; C( C(C(=O)O)N)SCC(=O)N; O=C(O)C(N)CSCC(=O)N |
S-(2-AMINO-2-OXOETHYL)-L-CYSTEINE; CYSTEINE-S-ACETAMIDE |
| 48171 | YCN CHEMBL19880 ZINC000005850273 |
2 | C8 H20 N4 | InChI=1S/C8H20N4/c1-2-10- 5-6-12-8-7-11-4-3-9-1/h9- 12H,1-8H2; QBPPRVHXOZRESW-UHFFFAOYSA-N |
C1CNCCNCCNCCN1 | 1,4,7,10-tetraazacyclododecane; Cyclen |
| 48172 | YCO ZINC000098209635 |
0 | C15 H16 N3 O8 P | InChI=1S/C15H16N3O8P/c19- 9-5-13(26-12(9)7-24-27(21 ,22)23)18-6-11-14(17-15(1 8)20)16-8-3-1-2-4-10(8)25 -11/h1-4,6,9,12-13,19H,5, 7H2,(H,16,17,20)(H2,21,22 ,23)/t9-,12+,13+/m0/s1; CEYLCTLUVICBGV-ZWKOPEQDSA-N |
c1ccc2c(c1)N=C3C(=CN(C(=O)N3)[C@H]4C[C@@ H]([C@H](O4)COP(=O)(O)O)O)O2; O[CH]1C[CH ](O[CH]1CO[P](O)(O)=O)N2C=C3Oc4ccccc4N=C 3NC2=O; c1ccc2c(c1)N=C3C(=CN(C(=O)N3)C4C C(C(O4)COP(=O)(O)O)O)O2; O=P(O)(O)OCC4OC (N2C(=O)NC1=Nc3ccccc3OC1=C2)CC4O; O[C@H] 1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C3Oc4 ccccc4N=C3NC2=O |
3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-pyrimido[5,4-b][1,4]benzoxazin-2(3H)-one |
| 48173 | YCP CHEMBL322883 ZINC000000157015 |
23 | C6 H11 N O2 | InChI=1S/C6H11NO2/c8-6(9) 5-3-1-2-4-7-5/h5,7H,1-4H2 ,(H,8,9)/t5-/m0/s1; HXEACLLIILLPRG-YFKPBYRVSA-N |
OC(=O)[C@@H]1CCCCN1; C1CCNC(C1)C(=O)O; C 1CCN[C@@H](C1)C(=O)O; OC(=O)[CH]1CCCCN1 |
(2S)-piperidine-2-carboxylic acid |
| 48174 | YCQ | 1 | C30 H46 O5 | InChI=1S/C30H46O5/c1-16(2 )18(4)21(31)13-17(3)19-9- 10-28(6)23-8-7-20-25(26(3 4)35)22(32)14-24(33)30(20 )15-29(23,30)12-11-27(19, 28)5/h16-17,19-20,22-25,3 2-33H,4,7-15H2,1-3,5-6H3, (H,34,35)/t17?,19-,20?,22 ?,23+,24?,25?,27-,28+,29+ ,30-/m1/s1; ZWHOUWGCSQPCER-QWBVHANISA-N |
CC(C)C(=C)C(=O)CC(C)C1CCC2(C1(CCC34C2CCC 5C3(C4)C(CC(C5C(=O)O)O)O)C)C; CC(C)C(=C) C(=O)CC(C)C1CCC2(C)C3CCC4C(C(=O)O)C(O)CC (O)C44CC34CCC12C; C[C@H](CC(=O)C(=C)C(C) C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC [C@@H]5[C@]3(C4)[C@H](C[C@H]([C@H]5C(=O) O)O)O)C)C; CC(C)C(=C)C(=O)C[C@@H](C)[C@H ]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@H]([C@H] (O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C)C(O )=O; CC(C)C(=C)C(=O)C[CH](C)[CH]1CC[C]2( C)[CH]3CC[CH]4[CH]([CH](O)C[CH](O)[C]45C [C]35CC[C]12C)C(O)=O |
1alpha,3beta-dihydroxy-14-methyl-23-oxo-5beta,14beta,17alpha-9,19-cycloergost-24(28)-ene-4alpha-carboxylic acid |
| 48175 | YCR | 1 | C21 H18 Cl N5 O4 | InChI=1S/C21H18ClN5O4/c1- 10-14(18(28)17-11(2)24-26 (4)19(17)29)5-6-15-16(10) 20(30)27(21(31)25(15)3)13 -7-12(22)8-23-9-13/h5-9,2 9H,1-4H3; ZDFUPKNNXCMBBV-UHFFFAOYSA-N |
Cn1nc(C)c(c1O)C(=O)c2ccc3N(C)C(=O)N(c4cn cc(Cl)c4)C(=O)c3c2C; Cc1c(ccc2c1C(=O)N(C (=O)N2C)c3cc(cnc3)Cl)C(=O)c4c(nn(c4O)C)C |
3-(5-chloranylpyridin-3-yl)-6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-dimethyl-quinazoline-2,4-dione |
| 48176 | YCS ZINC000000616098 |
1 | C9 H10 Br N O2 | InChI=1S/C9H10BrNO2/c1-6( 9(11)12)13-8-4-2-7(10)3-5 -8/h2-6H,1H3,(H2,11,12)/t 6-/m1/s1; GBEDJWZQBGSKBM-ZCFIWIBFSA-N |
C[CH](Oc1ccc(Br)cc1)C(N)=O; CC(C(=O)N)Oc 1ccc(cc1)Br; C[C@H](C(=O)N)Oc1ccc(cc1)Br ; C[C@@H](Oc1ccc(Br)cc1)C(N)=O |
(2~{R})-2-(4-bromanylphenoxy)propanamide |
| 48177 | YCT | 0 | C17 H34 N3 O9 P | InChI=1S/C17H34N3O9P/c1-1 1(2)9-12(18)16(24)28-8-7- 19-13(21)5-6-20-15(23)14( 22)17(3,4)10-29-30(25,26) 27/h11-12,14,22H,5-10,18H 2,1-4H3,(H,19,21)(H,20,23 )(H2,25,26,27)/t12-,14-/m 0/s1; MUSPDHOUGBMSMQ-JSGCOSHPSA-N |
CC(C)CC(C(=O)OCCNC(=O)CCNC(=O)C(C(C)(C)C OP(=O)(O)O)O)N; CC(C)C[C@H](N)C(=O)OCCNC (=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O ; O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCC OC(=O)C(N)CC(C)C; CC(C)C[C@@H](C(=O)OCCN C(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O )N; CC(C)C[CH](N)C(=O)OCCNC(=O)CCNC(=O)[ CH](O)C(C)(C)CO[P](O)(O)=O |
2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl L-leucinate |
| 48178 | YCU CHEMBL1738935 ZINC000066156879 |
7 | C17 H23 N5 O6 S2 | InChI=1S/C17H23N5O6S2/c1- 10-7-15(29-12(10)5-6-27-3 )30(25,26)22-17(24)21-14- 9-11(28-4)8-13(19-14)20-1 6(23)18-2/h7-9H,5-6H2,1-4 H3,(H4,18,19,20,21,22,23, 24); ISWOCAVPQAAWOZ-UHFFFAOYSA-N |
CNC(=O)Nc1cc(OC)cc(NC(=O)N[S](=O)(=O)c2s c(CCOC)c(C)c2)n1; Cc1cc(sc1CCOC)S(=O)(=O )NC(=O)Nc2cc(cc(n2)NC(=O)NC)OC |
1-[5-(2-METHOXYETHYL)-4-METHYL-THIOPHEN-2-YL]SULFONYL-3-[4-METHOXY-6-(METHYLCARBAMOYLAMINO)PYRIDIN-2-YL]UREA; RO5207315 |
| 48179 | YCV | 1 | C19 H19 N3 O4 | InChI=1S/C19H19N3O4/c1-22 (2)18(24)11-26-19-13(10-2 3)7-12(8-17(19)25-3)14-5- 4-6-16-15(14)9-20-21-16/h 4-10H,11H2,1-3H3,(H,20,21 ); LDHIKLLVVUEYPE-UHFFFAOYSA-N |
COc1cc(cc(C=O)c1OCC(=O)N(C)C)c2cccc3[nH] ncc23; CN(C)C(=O)COc1c(cc(cc1OC)c2cccc3c 2cn[nH]3)C=O |
2-[4-(1~{H}-indazol-4-yl)-2-methanoyl-6-methoxy-phenoxy]-~{N},~{N}-dimethyl-ethanamide |
| 48180 | YCW CHEMBL5977279 |
1 | C30 H29 N5 O3 | InChI=1S/C30H29N5O3/c36-2 9(19-7-8-26-27(10-19)32-3 3-31-26)34-12-22-23(13-34 )25-15-35(14-24(22)25)30( 37)20-9-18-3-1-2-4-21(18) 28(11-20)38-16-17-5-6-17/ h1-4,7-11,17,22-25H,5-6,1 2-16H2,(H,31,32,33)/t22-, 23+,24+,25-; KXLCIXWJASBLBZ-UCDDGIFISA-N |
O=C(c1cc2ccccc2c(OCC2CC2)c1)N1CC2C(C1)C1 CN(CC21)C(=O)c1cc2nn[NH]c2cc1; c1ccc2c(c 1)cc(cc2OCC3CC3)C(=O)N4CC5C6CN(CC6C5C4)C (=O)c7ccc8c(c7)nn[nH]8; O=C(N1C[CH]2[CH] (C1)[CH]3CN(C[CH]23)C(=O)c4cc(OCC5CC5)c6 ccccc6c4)c7ccc8[nH]nnc8c7; O=C(N1C[C@@H] 2[C@H](C1)[C@H]3CN(C[C@@H]23)C(=O)c4cc(O CC5CC5)c6ccccc6c4)c7ccc8[nH]nnc8c7; c1cc c2c(c1)cc(cc2OCC3CC3)C(=O)N4C[C@H]5[C@@H ]6CN(C[C@@H]6[C@H]5C4)C(=O)c7ccc8c(c7)nn [nH]8 |
[(3aR,3bR,6aS,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl][4-(cyclopropylmethoxy)naphthalen-2-yl]methanone |
| 48181 | YCX | 2 | C15 H27 N3 O16 P2 | InChI=1S/C15H27N3O16P2/c1 6-9-1-2-18(15(26)17-9)14- 13(25)12(24)8(33-14)5-32- 36(29,30)34-35(27,28)31-4 -7(21)11(23)10(22)6(20)3- 19/h1-2,6-8,10-14,19-25H, 3-5H2,(H,27,28)(H,29,30)( H2,16,17,26)/t6-,7+,8+,10 +,11+,12+,13+,14+/m0/s1; WSJYSDVJOUCAAL-WZWGQWAVSA-N |
OCC(O)C(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC 1OC(N2C=CC(N)=NC2=O)C(O)C1O; C1=CN(C(=O) N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC( C(C(C(CO)O)O)O)O)O)O; C1=CN(C(=O)N=C1N)[ C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP (=O)(O)OC[C@H]([C@H]([C@@H]([C@H](CO)O)O )O)O)O)O; NC1=NC(=O)N(C=C1)[CH]2O[CH](CO [P](O)(=O)O[P](O)(=O)OC[CH](O)[CH](O)[CH ](O)[CH](O)CO)[CH](O)[CH]2O; NC1=NC(=O)N (C=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)( =O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O) CO)[C@@H](O)[C@H]2O |
[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{S})-2,3,4,5,6-pentakis(oxidanyl)hexyl] hydrogen phosphate |
| 48182 | YCY CHEMBL182454 ZINC000000361736 |
4 | C13 H13 N O3 S | InChI=1S/C13H13NO3S/c1-17 -12-7-9-13(10-8-12)18(15, 16)14-11-5-3-2-4-6-11/h2- 10,14H,1H3; GXQBXHZUPPDPLY-UHFFFAOYSA-N |
COc1ccc(cc1)S(=O)(=O)Nc2ccccc2; COc1ccc( cc1)[S](=O)(=O)Nc2ccccc2 |
4-methoxy-~{N}-phenyl-benzenesulfonamide |
| 48183 | YCZ | 1 | C13 H13 F3 N8 O S | InChI=1S/C13H13F3N8OS/c1- 3-6-26-12-20-18-9-7(4-5-8 (24(9)12)13(14,15)16)10(2 5)17-11-19-21-22-23(11)2/ h4-5H,3,6H2,1-2H3,(H,17,1 9,22,25); CNBLWFHDVMAYDO-UHFFFAOYSA-N |
CCCSc1nnc2n1c(ccc2C(=O)Nc3nnnn3C)C(F)(F) F |
~{N}-(1-methyl-1,2,3,4-tetrazol-5-yl)-3-propylsulfanyl-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide |
| 48184 | YD0 CHEMBL5974187 |
1 | C25 H28 F3 N5 O3 | InChI=1S/C25H28F3N5O3/c26 -25(27,28)36-21-4-1-17(2- 5-21)3-6-23(34)31-10-7-18 -14-33(15-19(18)8-11-31)2 4(35)32-12-9-22-20(16-32) 13-29-30-22/h1-6,13,18-19 H,7-12,14-16H2,(H,29,30); MPHFCBRUZUBYDX-UHFFFAOYSA-N |
FC(F)(F)Oc1ccc(/C=C/C(=O)N2CC[C@H]3CN(C[ C@H]3CC2)C(=O)N4CCc5[nH]ncc5C4)cc1; FC(F )(F)Oc1ccc(cc1)/C=C/C(=O)N1CCC2CN(CC2CC1 )C(=O)N1CCc2[NH]ncc2C1; c1cc(ccc1C=CC(=O )N2CCC3CN(CC3CC2)C(=O)N4CCc5c(cn[nH]5)C4 )OC(F)(F)F; c1cc(ccc1/C=C/C(=O)N2CC[C@@H ]3CN(C[C@@H]3CC2)C(=O)N4CCc5c(cn[nH]5)C4 )OC(F)(F)F; FC(F)(F)Oc1ccc(C=CC(=O)N2CC[ CH]3CN(C[CH]3CC2)C(=O)N4CCc5[nH]ncc5C4)c c1 |
(2E)-1-[(3aR,8aS)-2-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1H)-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one |
| 48185 | YD1 CHEMBL5082224 ZINC000095374297 |
2 | C15 H14 Cl2 N4 O3 | InChI=1S/C15H14Cl2N4O3/c1 6-10-2-1-9(7-11(10)17)20- 3-5-21(6-4-20)14(23)12-8- 13(22)19-15(24)18-12/h1-2 ,7-8H,3-6H2,(H2,18,19,22, 24); XREZIAMDGRLMGZ-UHFFFAOYSA-N |
c1cc(c(cc1N2CCN(CC2)C(=O)C3=CC(=O)NC(=O) N3)Cl)Cl; Clc1ccc(cc1Cl)N2CCN(CC2)C(=O)C 3=CC(=O)NC(=O)N3 |
6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione |
| 48186 | YD2 | 1 | C23 H19 F N2 O5 | InChI=1S/C23H19FN2O5/c1-1 2-10-16-17(11-15(12)21(29 )20-18(27)4-3-5-19(20)28) 25(2)23(31)26(22(16)30)14 -8-6-13(24)7-9-14/h6-11,2 7H,3-5H2,1-2H3; UTZSWCGZCJFBSU-UHFFFAOYSA-N |
Cc1cc2c(cc1C(=O)C3=C(CCCC3=O)O)N(C(=O)N( C2=O)c4ccc(cc4)F)C; CN1C(=O)N(C(=O)c2cc( C)c(cc12)C(=O)C3=C(O)CCCC3=O)c4ccc(F)cc4 |
3-(4-fluorophenyl)-1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione |
| 48187 | YD3 CHEMBL3590405 ZINC000263620682 |
1 | C27 H34 N4 O4 S | InChI=1S/C27H34N4O4S/c1-1 7-11-20(14-29-13-17)21-3- 4-24(26-22(21)12-18(2)27( 32)31-26)30-23-5-8-28-15- 25(23)35-16-19-6-9-36(33, 34)10-7-19/h3-4,11-14,19, 23,25,28,30H,5-10,15-16H2 ,1-2H3,(H,31,32)/t23-,25- /m1/s1; KXXIBIBXJMYWNL-ILBGXUMGSA-N |
Cc1cc(cnc1)c2ccc(c3c2C=C(C(=O)N3)C)N[C@@ H]4CCNC[C@H]4OCC5CCS(=O)(=O)CC5; Cc1cncc (c1)c2ccc(N[C@@H]3CCNC[C@H]3OCC4CC[S](=O )(=O)CC4)c5NC(=O)C(=Cc25)C; Cc1cc(cnc1)c 2ccc(c3c2C=C(C(=O)N3)C)NC4CCNCC4OCC5CCS( =O)(=O)CC5; Cc1cncc(c1)c2ccc(N[CH]3CCNC[ CH]3OCC4CC[S](=O)(=O)CC4)c5NC(=O)C(=Cc25 )C |
8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1H-quinolin-2-one |
| 48188 | YD4 CHEMBL3590383 ZINC000473096543 |
1 | C26 H33 N5 O4 S | InChI=1S/C26H33N5O4S/c1-1 6-9-19(12-28-11-16)21-13- 29-25(24-20(21)10-17(2)26 (32)31-24)30-22-3-6-27-14 -23(22)35-15-18-4-7-36(33 ,34)8-5-18/h9-13,18,22-23 ,27H,3-8,14-15H2,1-2H3,(H ,29,30)(H,31,32)/t22-,23- /m1/s1; ZIRMKCLZUOCUSC-DHIUTWEWSA-N |
Cc1cncc(c1)c2cnc(N[CH]3CCNC[CH]3OCC4CC[S ](=O)(=O)CC4)c5NC(=O)C(=Cc25)C; Cc1cc(cn c1)c2cnc(c3c2C=C(C(=O)N3)C)NC4CCNCC4OCC5 CCS(=O)(=O)CC5; Cc1cc(cnc1)c2cnc(c3c2C=C (C(=O)N3)C)N[C@@H]4CCNC[C@H]4OCC5CCS(=O) (=O)CC5; O=C1Nc3c(C=C1C)c(c2cc(cnc2)C)cn c3NC5C(OCC4CCS(=O)(=O)CC4)CNCC5; Cc1cncc (c1)c2cnc(N[C@@H]3CCNC[C@H]3OCC4CC[S](=O )(=O)CC4)c5NC(=O)C(=Cc25)C |
4-({[(3R,4R)-4-{[3-methyl-5-(5-methylpyridin-3-yl)-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl]amino}piperidin-3-yl]oxy}methyl)-1lambda~6~-thiane-1,1-dione |
| 48189 | YD5 | 0 | C6 H11 N O4 | InChI=1S/C6H11NO4/c1-4(6( 10)11)7-3-2-5(8)9/h4,7H,2 -3H2,1H3,(H,8,9)(H,10,11) /t4-/m0/s1; OAWHMSFCLIYBHE-BYPYZUCNSA-N |
CC(C(=O)O)NCCC(=O)O; C[C@@H](C(=O)O)NCCC (=O)O; C[CH](NCCC(O)=O)C(O)=O; OC(=O)CCN C(C)C(=O)O; C[C@H](NCCC(O)=O)C(O)=O |
N-(2-carboxyethyl)-L-alanine |
| 48190 | YD6 | 1 | C23 H15 Br N2 O | InChI=1S/C23H15BrN2O/c24- 17-11-9-15(10-12-17)13-20 -18-6-2-1-5-16(18)14-26-2 1-8-4-3-7-19(21)23(27)25- 22(20)26/h1-13H,14H2; YOBIROAOYCJPIU-UHFFFAOYSA-N |
Brc1ccc(cc1)/C=C1/C2=NC(=O)c3ccccc3N2Cc2 ccccc12; c1ccc\2c(c1)CN3c4ccccc4C(=O)N=C 3/C2=C/c5ccc(cc5)Br; c1ccc2c(c1)CN3c4ccc cc4C(=O)N=C3C2=Cc5ccc(cc5)Br; Brc1ccc(cc 1)C=C2c3ccccc3CN4c5ccccc5C(=O)N=C24; Brc 1ccc(cc1)\C=C2/c3ccccc3CN4c5ccccc5C(=O)N =C24 |
(7E,13S)-7-[(4-bromophenyl)methylidene]-7,12-dihydro-5H-isoquinolino[2,3-a]quinazolin-5-one |
| 48191 | YD7 CHEMBL5090290 |
1 | C26 H33 N7 O2 | InChI=1S/C26H33N7O2/c1-17 (2)35-21-15-33(16-21)26(3 4)31-24-7-5-4-6-18-12-19( 8-9-22(18)24)23-10-11-27- 25(30-23)29-20-13-28-32(3 )14-20/h8-14,17,21,24H,4- 7,15-16H2,1-3H3,(H,31,34) (H,27,29,30)/t24-/m1/s1; HYNHKNQQFCVJGQ-XMMPIXPASA-N |
CC(C)OC1CN(C1)C(=O)NC2CCCCc3c2ccc(c3)c4c cnc(n4)Nc5cnn(c5)C; CC(C)OC1CN(C1)C(=O)N [CH]2CCCCc3cc(ccc23)c4ccnc(Nc5cnn(C)c5)n 4; CC(C)OC1CN(C1)C(=O)N[C@@H]2CCCCc3cc(c cc23)c4ccnc(Nc5cnn(C)c5)n4; CC(C)OC1CN(C 1)C(=O)N[C@@H]2CCCCc3c2ccc(c3)c4ccnc(n4) Nc5cnn(c5)C |
~{N}-[(5~{R})-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-5-yl]-3-propan-2-yloxy-azetidine-1-carboxamide |
| 48192 | YD8 CHEMBL5184556 |
1 | C20 H25 N5 O | InChI=1S/C20H25N5O/c1-12- 18(14(3)26)13(2)21-19(12) 20-22-16-6-5-15(11-17(16) 23-20)25-9-7-24(4)8-10-25 /h5-6,11,21H,7-10H2,1-4H3 ,(H,22,23); AESBJGGTJKBCMI-UHFFFAOYSA-N |
Cc1c(c([nH]c1c2[nH]c3ccc(cc3n2)N4CCN(CC4 )C)C)C(=O)C; CN1CCN(CC1)c2ccc3[nH]c(nc3c 2)c4[nH]c(C)c(C(C)=O)c4C |
1-[2,4-dimethyl-5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone |
| 48193 | YD9 | 2 | C20 H16 F2 N6 O3 | InChI=1S/C20H16F2N6O3/c1- 3-6-27-11(2)19(30)28(10-1 3-4-5-24-31-13)16-9-23-20 (26-18(16)27)25-12-7-14(2 1)17(29)15(22)8-12/h1,4-5 ,7-9,11,29H,6,10H2,2H3,(H ,23,25,26)/t11-/m0/s1; DFEBWFCZSQPYKA-NSHDSACASA-N |
C[C@@H]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)n cc2N(Cc4oncc4)C1=O; CC1C(=O)N(c2cnc(nc2N 1CC#C)Nc3cc(c(c(c3)F)O)F)Cc4ccno4; C[C@H ]1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F) O)F)Cc4ccno4; C[CH]1N(CC#C)c2nc(Nc3cc(F) c(O)c(F)c3)ncc2N(Cc4oncc4)C1=O; Fc1cc(cc (F)c1O)Nc1ncc2N(Cc3ccno3)C(=O)C(C)N(CC#C )c2n1 |
(7S)-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-5-[(1,2-oxazol-5-yl)methyl]-8-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one |
| 48194 | YDA CHEMBL5083772 |
1 | C28 H34 N10 O2 | InChI=1S/C28H34N10O2/c1-2 8(2,3)38-15-25(34-35-38)2 6(39)32-24-8-10-37(21-16- 40-17-21)13-19-11-18(5-6- 22(19)24)23-7-9-29-27(33- 23)31-20-12-30-36(4)14-20 /h5-7,9,11-12,14-15,21,24 H,8,10,13,16-17H2,1-4H3,( H,32,39)(H,29,31,33)/t24- /m1/s1; JSAQBOQCZJHWMA-XMMPIXPASA-N |
Cn1cc(Nc2nccc(n2)c3ccc4[CH](CCN(Cc4c3)C5 COC5)NC(=O)c6cn(nn6)C(C)(C)C)cn1; Cn1cc( Nc2nccc(n2)c3ccc4[C@@H](CCN(Cc4c3)C5COC5 )NC(=O)c6cn(nn6)C(C)(C)C)cn1; CC(C)(C)n1 cc(nn1)C(=O)N[C@@H]2CCN(Cc3c2ccc(c3)c4cc nc(n4)Nc5cnn(c5)C)C6COC6; CC(C)(C)n1cc(n n1)C(=O)NC2CCN(Cc3c2ccc(c3)c4ccnc(n4)Nc5 cnn(c5)C)C6COC6 |
1-~{tert}-butyl-~{N}-[(5~{R})-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,3-triazole-4-carboxamide |
| 48195 | YDB | 13 | C9 H12 B N7 O5 S2 | InChI=1S/C9H12BN7O5S2/c11 -8-14-15-9(24-8)23-3-6(18 )12-5(10(21)22)2-17-1-4(7 (19)20)13-16-17/h1,5,21-2 2H,2-3H2,(H2,11,14)(H,12, 18)(H,19,20)/t5-/m0/s1; JADCONPWNUDUNV-YFKPBYRVSA-N |
Nc1sc(SCC(=O)N[C@@H](Cn2cc(nn2)C(O)=O)B( O)O)nn1; B(C(Cn1cc(nn1)C(=O)O)NC(=O)CSc2 nnc(s2)N)(O)O; B([C@H](Cn1cc(nn1)C(=O)O) NC(=O)CSc2nnc(s2)N)(O)O; O=C(CSc1nnc(N)s 1)NC(Cn1cc(nn1)C(=O)O)B(O)O; Nc1sc(SCC(= O)N[CH](Cn2cc(nn2)C(O)=O)B(O)O)nn1 |
1-[(2R)-2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}-2-boronoethyl]-1H-1,2,3-triazole-4-carboxylic acid |
| 48196 | YDD | 2 | C29 H51 N5 O14 P2 | InChI=1S/C29H51N5O14P2/c1 -2-3-4-5-6-7-8-9-10-11-12 -13-14-43-29-25(38)23(36) 20(47-29)16-45-50(41,42)4 8-49(39,40)44-15-19-22(35 )24(37)28(46-19)34-18-33- 21-26(30)31-17-32-27(21)3 4/h17-20,22-25,28-29,35-3 8H,2-16H2,1H3,(H,39,40)(H ,41,42)(H2,30,31,32)/t19- ,20-,22-,23-,24-,25-,28-, 29+/m1/s1; XDVQERDQBQWVRC-UHUMEYFMSA-N |
CCCCCCCCCCCCCCO[C@@H]1[C@@H]([C@@H]([C@H ](O1)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([ C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O)O; C CCCCCCCCCCCCCO[C@H]1O[C@H](CO[P](O)(=O)O [P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2 O)n3cnc4c(N)ncnc34)[C@@H](O)[C@H]1O; CCC CCCCCCCCCCCOC1C(C(C(O1)COP(=O)(O)OP(=O)( O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O)O; C CCCCCCCCCCCCCO[CH]1O[CH](CO[P](O)(=O)O[P ](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc 4c(N)ncnc34)[CH](O)[CH]1O |
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5S)-3,4-bis(oxidanyl)-5-tetradecoxy-oxolan-2-yl]methyl hydrogen phosphate |
| 48197 | YDE CHEMBL5868647 |
1 | C29 H27 F3 N6 O3 | InChI=1S/C29H27F3N6O3/c1- 14(2)41-26-9-25(33-23-8-1 6(29(30,31)32)4-5-17(23)2 6)28(40)38-12-20-18-10-37 (11-19(18)21(20)13-38)27( 39)15-3-6-22-24(7-15)35-3 6-34-22/h3-9,14,18-21H,10 -13H2,1-2H3,(H,34,35,36); GVYBHYZYCAAHJJ-UHFFFAOYSA-N |
CC(C)Oc1cc(nc2c1ccc(c2)C(F)(F)F)C(=O)N3C [C@H]4[C@@H]5CN(C[C@@H]5[C@H]4C3)C(=O)c6 ccc7c(c6)nn[nH]7; CC(C)Oc1cc(nc2cc(ccc12 )C(F)(F)F)C(=O)N3C[C@@H]4[C@H]5CN(C[C@H] 5[C@@H]4C3)C(=O)c6ccc7[nH]nnc7c6; CC(C)O c1cc(nc2c1ccc(c2)C(F)(F)F)C(=O)N3CC4C5CN (CC5C4C3)C(=O)c6ccc7c(c6)nn[nH]7; CC(C)O c1cc(nc2cc(ccc12)C(F)(F)F)C(=O)N3C[CH]4[ CH]5CN(C[CH]5[CH]4C3)C(=O)c6ccc7[nH]nnc7 c6; CC(C)Oc1cc(nc2cc(ccc12)C(F)(F)F)C(=O )N1CC2C3CN(CC3C2C1)C(=O)c1cc2nn[NH]c2cc1 |
[(3aR,3bR,6aS,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl]{4-[(propan-2-yl)oxy]-7-(trifluoromethyl)quinolin-2-yl}methanone |
| 48198 | YDF | 1 | C20 H21 F N2 O5 | InChI=1S/C20H21FN2O5/c1-1 1-12(19(27)18-14(24)4-3-5 -15(18)25)6-7-13-17(11)20 (28)23(9-8-21)10-16(26)22 (13)2/h6-7,24H,3-5,8-10H2 ,1-2H3; VBRGYJMIQKGTST-UHFFFAOYSA-N |
Cc1c(ccc2c1C(=O)N(CC(=O)N2C)CCF)C(=O)C3= C(CCCC3=O)O; CN1C(=O)CN(CCF)C(=O)c2c(C)c (ccc12)C(=O)C3=C(O)CCCC3=O |
4-(2-fluoranylethyl)-1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3~{H}-1,4-benzodiazepine-2,5-dione |
| 48199 | YDG ZINC000041367139 |
3 | C7 H11 N3 O | InChI=1S/C7H11N3O/c1-9(2) 7(11)6-10-5-3-4-8-10/h3-5 H,6H2,1-2H3; HTIDWWCOZGRQRN-UHFFFAOYSA-N |
CN(C)C(=O)Cn1cccn1; O=C(Cn1cccn1)N(C)C | N,N-dimethyl-2-(1H-pyrazol-1-yl)acetamide |
| 48200 | YDH ZINC000011791360 |
1 | C25 H31 N5 O4 | InChI=1S/C25H31N5O4/c1-16 -20(28-34-27-16)14-26-23( 31)18-10-12-29(13-11-18)2 1-9-5-8-19-22(21)25(33)30 (24(19)32)15-17-6-3-2-4-7 -17/h5,8-9,17-18H,2-4,6-7 ,10-15H2,1H3,(H,26,31); LIYHDVZZLXQJCD-UHFFFAOYSA-N |
Cc1nonc1CNC(=O)C2CCN(CC2)c3cccc4C(=O)N(C C5CCCCC5)C(=O)c34; Cc1c(non1)CNC(=O)C2CC N(CC2)c3cccc4c3C(=O)N(C4=O)CC5CCCCC5; O= C(NCc1nonc1C)C1CCN(CC1)c1cccc2C(=O)N(CC3 CCCCC3)C(=O)c21 |
1-[2-(cyclohexylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidine-4-carboxamide |