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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 30401 | K17 CHEMBL373937 ZINC000002528524 |
6 | C7 H2 Br4 N2 | InChI=1S/C7H2Br4N2/c8-2-3 (9)5(11)7-6(4(2)10)12-1-1 3-7/h1H,(H,12,13); LOEIRDBRYBHAJB-UHFFFAOYSA-N |
Brc1c(Br)c(Br)c2nc[nH]c2c1Br; c1[nH]c2c( n1)c(c(c(c2Br)Br)Br)Br; Brc2c1c(ncn1)c(B r)c(Br)c2Br |
4,5,6,7-TETRABROMO-BENZIMIDAZOLE |
| 30402 | K18 | 4 | C17 H20 N6 O | InChI=1S/C17H20N6O/c1-13- 12-14(2)22(21-13)11-10-18 -17(24)20-16-8-9-19-23(16 )15-6-4-3-5-7-15/h3-9,12H ,10-11H2,1-2H3,(H2,18,20, 24); RCKSDRHRTDJTNW-UHFFFAOYSA-N |
Cc1cc(n(n1)CCNC(=O)Nc2ccnn2c3ccccc3)C; C c1cc(C)n(CCNC(=O)Nc2ccnn2c3ccccc3)n1; Cc 1cc(C)nn1CCNC(=O)Nc1ccnn1c1ccccc1 |
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N'-(1-phenyl-1H-pyrazol-5-yl)urea |
| 30403 | K19 ZINC000098209064 |
6 | C29 H37 N3 O7 S2 | InChI=1S/C29H37N3O7S2/c1- 3-19(2)15-32(41(35,36)21- 9-10-23-27(14-21)40-18-30 -23)16-25(33)24(13-20-7-5 -4-6-8-20)31-29(34)39-26- 17-38-28-22(26)11-12-37-2 8/h4-10,14,18-19,22,24-26 ,28,33H,3,11-13,15-17H2,1 -2H3,(H,31,34)/t19-,22-,2 4-,25+,26-,28+/m0/s1; COTBSCQKHDXTHH-RPEWIUDZSA-N |
CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C CO3)O)S(=O)(=O)c4ccc5c(c4)scn5; O=C(OC1C 2CCOC2OC1)NC(Cc3ccccc3)C(O)CN(CC(C)CC)S( =O)(=O)c4ccc5ncsc5c4; CC[C@H](C)CN(C[C@@ H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H ]3OCC[C@@H]23)[S](=O)(=O)c4ccc5ncsc5c4; CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1) NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O) (=O)c4ccc5c(c4)scn5; CC[CH](C)CN(C[CH](O )[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[C H]23)[S](=O)(=O)c4ccc5ncsc5c4 |
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate |
| 30404 | K1A ZINC000192455206 |
9 | C9 H11 N3 O2 S | InChI=1S/C9H11N3O2S/c1-5- 8(6(2)14-11-5)4-12-9(13)1 5-7(3)10-12/h4H2,1-3H3; QMZRSGJUZDOFDN-UHFFFAOYSA-N |
N1(C(SC(=N1)C)=O)Cc2c(C)noc2C; Cc1c(c(on 1)C)CN2C(=O)SC(=N2)C; Cc1onc(C)c1CN2N=C( C)SC2=O |
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,3,4-thiadiazol-2(3H)-one |
| 30405 | K1B CHEMBL4798710 |
1 | C12 H6 Br N5 O4 S | InChI=1S/C12H6BrN5O4S/c13 -11-16-17-12(23-11)15-10( 20)7(5-14)3-6-1-2-9(19)8( 4-6)18(21)22/h1-4,19H,(H, 15,17,20)/b7-3+; PPZONJBKAANLPU-XVNBXDOJSA-N |
c1cc(c(cc1C=C(C#N)C(=O)Nc2nnc(s2)Br)[N+] (=O)[O-])O; Oc1ccc(\C=C(/C#N)C(=O)Nc2sc( Br)nn2)cc1[N+]([O-])=O; c1cc(c(cc1/C=C(\ C#N)/C(=O)Nc2nnc(s2)Br)[N+](=O)[O-])O; O c1ccc(C=C(C#N)C(=O)Nc2sc(Br)nn2)cc1[N+]( [O-])=O |
(~{E})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-nitro-4-oxidanyl-phenyl)prop-2-enamide |
| 30406 | K1C | 1 | C21 H24 F2 N10 O9 P2 | InChI=1S/C21H24F2N10O9P2/ c22-11-9(32-6-30-13-17(24 )26-4-28-19(13)32)1-8-2-3 8-43(34,35)42-16-10(3-39- 44(36,37)41-15(8)11)40-21 (12(16)23)33-7-31-14-18(2 5)27-5-29-20(14)33/h4-12, 15-16,21H,1-3H2,(H,34,35) (H,36,37)(H2,24,26,28)(H2 ,25,27,29)/t8-,9-,10-,11+ ,12-,15-,16-,21-/m1/s1; VVYHCAAXASVXER-PBMJJGOWSA-N |
Nc1ncnc2n(cnc12)[CH]3C[CH]4CO[P](O)(=O)O [CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)O[CH] 4[CH]3F)n6cnc7c(N)ncnc67; Nc1ncnc2n(cnc1 2)[C@@H]3C[C@@H]4CO[P](O)(=O)O[C@H]5[C@@ H](F)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@H]4[ C@H]3F)n6cnc7c(N)ncnc67; c1nc(c2c(n1)n(c n2)[C@@H]3C[C@@H]4COP(=O)(O[C@@H]5[C@@H] (COP(=O)(O[C@H]4[C@H]3F)O)O[C@H]([C@@H]5 F)n6cnc7c6ncnc7N)O)N; c1nc(c2c(n1)n(cn2) C3CC4COP(=O)(OC5C(COP(=O)(OC4C3F)O)OC(C5 F)n6cnc7c6ncnc7N)O)N |
9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{S})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]purin-6-amine |
| 30407 | K1D ZINC000197371642 |
7 | C8 H9 N5 | InChI=1S/C8H9N5/c1-2-13(3 -1)8-6-7(10-4-9-6)11-5-12 -8/h4-5H,1-3H2,(H,9,10,11 ,12); ACPXQMYLXLKGKU-UHFFFAOYSA-N |
c1[nH]c2c(n1)c(ncn2)N3CCC3; n2cnc1ncnc1c 2N3CCC3; C1CN(C1)c2ncnc3[nH]cnc23 |
6-(azetidin-1-yl)-9H-purine |
| 30408 | K1E CHEMBL4582624 |
2 | C25 H32 N10 O2 | InChI=1S/C25H32N10O2/c1-3 3-16-19(15-27-33)30-24-31 -21-8-5-18(9-10-26)28-22( 21)23(32-24)29-17-3-6-20( 7-4-17)34-11-13-35(14-12- 34)25(36)37-2/h5,8,15-17, 20H,3-4,6-7,9,11-14H2,1-2 H3,(H2,29,30,31,32)/t17-, 20-; RPGMSHCJIWHISY-IRJFHVNHSA-N |
COC(=O)N1CCN(CC1)[CH]2CC[CH](CC2)Nc3nc(N c4cnn(C)c4)nc5ccc(CC#N)nc35; COC(=O)N1CC N(CC1)[C@@H]2CC[C@H](CC2)Nc3nc(Nc4cnn(C) c4)nc5ccc(CC#N)nc35; Cn1cc(cn1)Nc2nc3ccc (nc3c(n2)NC4CCC(CC4)N5CCN(CC5)C(=O)OC)CC #N |
methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate |
| 30409 | K1F CHEMBL4174573 |
0 | C10 H14 N3 O9 P | InChI=1S/C10H14N3O9P/c11- 8(16)5-9(17)13(2-1-12-5)1 0-7(15)6(14)4(22-10)3-21- 23(18,19)20/h1-2,4,6-7,10 ,14-15H,3H2,(H2,11,16)(H2 ,18,19,20)/t4-,6-,7-,10-/ m1/s1; DZEZSGXCBIFRRE-KQYNXXCUSA-N |
C1=CN(C(=O)C(=N1)C(=O)N)C2C(C(C(O2)COP(= O)(O)O)O)O; C1=CN(C(=O)C(=N1)C(=O)N)[C@H ]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O ; NC(=O)C1=NC=CN([C@@H]2O[C@H](CO[P](O)( O)=O)[C@@H](O)[C@H]2O)C1=O; NC(=O)C1=NC= CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2 O)C1=O |
[(2R,3S,4R,5R)-5-(3-aminocarbonyl-2-oxidanylidene-pyrazin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate; Beta-D-riboruranosyl-3-oxo-2-pyrazinecarboxamide; T1106 nucleoside analogue |
| 30410 | K1G ZINC000001577349 |
8 | C10 H15 N5 | InChI=1S/C10H15N5/c1-7(2) 14(3)9-8-5-13-15(4)10(8)1 2-6-11-9/h5-7H,1-4H3; ACQZDWVVKAKBAO-UHFFFAOYSA-N |
n1cnc2n(C)ncc2c1N(C)C(C)C; CC(C)N(C)c1nc nc2n(C)ncc12; CC(C)N(C)c1c2cnn(c2ncn1)C |
N,1-dimethyl-N-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
| 30411 | K1H CHEMBL4455718 |
2 | C21 H26 N6 O2 | InChI=1S/C21H26N6O2/c1-29 -21(28)27-10-8-26(9-11-27 )17-5-3-16(4-6-17)25-20-1 8-12-15(13-22)2-7-19(18)2 3-14-24-20/h2,7,12,14,16- 17H,3-6,8-11H2,1H3,(H,23, 24,25)/t16-,17-; YCFRZMCRPHNZOC-QAQDUYKDSA-N |
COC(=O)N1CCN(CC1)[C@@H]2CC[C@H](CC2)Nc3n cnc4ccc(cc34)C#N; COC(=O)N1CCN(CC1)[CH]2 CC[CH](CC2)Nc3ncnc4ccc(cc34)C#N; COC(=O) N1CCN(CC1)C2CCC(CC2)Nc3c4cc(ccc4ncn3)C#N |
methyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate |
| 30412 | K1I | 4 | C21 H14 F2 N4 O5 S | InChI=1S/C21H14F2N4O5S/c1 -33(29,30)14-5-2-4-13(12- 14)26-11-9-17(28)19(25-26 )15-8-10-24-27(15)16-6-3- 7-18-20(16)32-21(22,23)31 -18/h2-12H,1H3; AXMCJHYRGLVVQS-UHFFFAOYSA-N |
CS(=O)(=O)c1cccc(c1)N2C=CC(=O)C(=N2)c3cc nn3c4cccc5c4OC(O5)(F)F; CS(=O)(=O)c1cccc (c1)N1C=CC(=O)C(=N1)c1ccnn1c1cccc2OC(F)( F)Oc12; C[S](=O)(=O)c1cccc(c1)N2C=CC(=O) C(=N2)c3ccnn3c4cccc5OC(F)(F)Oc45 |
3-[1-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1H-pyrazol-5-yl]-1-[3-(methanesulfonyl)phenyl]pyridazin-4(1H)-one |
| 30413 | K1J ZINC000107525208 |
2 | C9 H15 N3 O S | InChI=1S/C9H15N3OS/c1-6-7 (2)13-5-4-12(6)9-10-8(3)1 1-14-9/h6-7H,4-5H2,1-3H3/ t6-,7+/m1/s1; ZYTILAVGDCNHRS-RQJHMYQMSA-N |
Cc1nc(sn1)N2CCO[C@H]([C@H]2C)C; C[CH]1OC CN([CH]1C)c2snc(C)n2; C[C@@H]1OCCN([C@@H ]1C)c2snc(C)n2; Cc1nc(sn1)N2CCOC(C2C)C; n1c(snc1C)N2C(C)C(C)OCC2 |
(2S,3R)-2,3-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine |
| 30414 | K1L | 2 | C21 H24 F N9 O11 P2 | InChI=1S/C21H24FN9O11P2/c 22-11-16-10(40-21(11)31-7 -28-12-17(23)24-4-25-18(1 2)31)3-39-44(36,37)41-15- 8(2-38-43(34,35)42-16)1-9 (14(15)32)30-6-29-13-19(3 0)26-5-27-20(13)33/h4-11, 14-16,21,32H,1-3H2,(H,34, 35)(H,36,37)(H2,23,24,25) (H,26,27,33)/t8-,9-,10-,1 1-,14+,15-,16-,21-/m1/s1; SOEFHQXFHXZBEJ-FAWVPDCCSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O [CH]5[CH](O)[CH](C[CH]5CO[P](O)(=O)O[CH] 4[CH]3F)n6cnc7C(=O)N=CNc67; Nc1ncnc2n(cn c12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C @@H](O)[C@@H](C[C@@H]5CO[P](O)(=O)O[C@H] 4[C@H]3F)n6cnc7C(=O)N=CNc67; c1nc(c2c(n1 )n(cn2)C3C(C4C(O3)COP(=O)(OC5C(CC(C5O)n6 cnc7c6NC=NC7=O)COP(=O)(O4)O)O)F)N; c1nc( c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3 )COP(=O)(O[C@@H]5[C@H](C[C@H]([C@@H]5O)n 6cnc7c6NC=NC7=O)COP(=O)(O4)O)O)F)N |
9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{S})-8-(6-aminopurin-9-yl)-9-fluoranyl-3,12,18-tris(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]-3~{H}-purin-6-one |
| 30415 | K1N | 2 | C35 H40 Cl N5 O7 | InChI=1S/C35H40ClN5O7/c1- 20(42)37-26(19-22-5-2-3-6 -25(22)36)30(43)39-17-4-1 5-35(39)16-13-24-9-11-27( 41(24)34(35)48)31(44)38-1 8-14-21-7-8-23-10-12-28(3 3(46)47)40(23)32(45)29(21 )38/h2-3,5-8,13,16,21,23- 24,26-29H,4,9-12,14-15,17 -19H2,1H3,(H,37,42)(H,46, 47)/t21-,23-,24-,26-,27-, 28-,29-,35+/m0/s1; AYDUPBNKBXOHLZ-QHVDBZGRSA-N |
CC(=O)N[CH](Cc1ccccc1Cl)C(=O)N2CCC[C]23C =C[CH]4CC[CH](N4C3=O)C(=O)N5CC[CH]6C=C[C H]7CC[CH](N7C(=O)[CH]56)C(O)=O; CC(=O)NC (Cc1ccccc1Cl)C(=O)N2CCCC23C=CC4CCC(N4C3= O)C(=O)N5CCC6C5C(=O)N7C(CCC7C(=O)O)C=C6; CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CCC[C@ ]23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5CC[C@ @H]6C=C[C@H]7CC[C@H](N7C(=O)[C@@H]56)C(O )=O; CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CC C[C@]23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5C C[C@H]6[C@H]5C(=O)N7[C@H](CC[C@H]7C(=O)O )C=C6 |
(3~{S},7~{R},10~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid |
| 30416 | K1O CHEMBL5563936 |
2 | C14 H12 Cl N9 | InChI=1S/C14H12ClN9/c1-16 -12-10-13(19-14(15)18-12) 24(7-17-10)6-8-3-2-4-9(5- 8)11-20-22-23-21-11/h2-5, 7H,6H2,1H3,(H,16,18,19)(H ,20,21,22,23); VMNFBTLKOSIOSF-UHFFFAOYSA-N |
CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)c4[nH] nnn4; CNc1nc(Cl)nc2n(Cc3cccc(c3)c4[nH]nn n4)cnc12 |
2-chloranyl-N-methyl-9-[[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl]purin-6-amine |
| 30417 | K1P ZINC000071790410 |
6 | C8 H14 N4 S | InChI=1S/C8H14N4S/c1-7-10 -8(13-11-7)12-5-2-3-9-4-6 -12/h9H,2-6H2,1H3; MZKLTZIEMSVRMI-UHFFFAOYSA-N |
Cc1nc(sn1)N2CCCNCC2; Cc1nsc(n1)N2CCCNCC2 ; n1c(snc1C)N2CCNCCC2 |
1-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane |
| 30418 | K1Q CHEMBL4443772 |
2 | C29 H30 F N3 O3 | InChI=1S/C29H30FN3O3/c1-1 9(2)33-29(35)24-10-6-5-9- 23(24)28(32-33)22-12-14-2 6(36-3)21(18-22)13-15-27( 34)31-17-16-20-8-4-7-11-2 5(20)30/h4-8,11-12,14,18- 19,23-24H,9-10,16-17H2,1- 3H3,(H,31,34)/t23-,24+/m0 /s1; UAIXEGFVIVPDNH-BJKOFHAPSA-N |
COc1ccc(cc1C#CC(=O)NCCc2ccccc2F)C3=NN(C( C)C)C(=O)[C@@H]4CC=CC[C@H]34; CC(C)N1C(= O)C2CC=CCC2C(=N1)c3ccc(c(c3)C#CC(=O)NCCc 4ccccc4F)OC; COc1ccc(cc1C#CC(=O)NCCc2ccc cc2F)C3=NN(C(C)C)C(=O)[CH]4CC=CC[CH]34; CC(C)N1C(=O)[C@@H]2CC=CC[C@@H]2C(=N1)c3c cc(c(c3)C#CC(=O)NCCc4ccccc4F)OC |
3-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-[2-(2-fluorophenyl)ethyl]prop-2-ynamide |
| 30419 | K1R | 0 | C7 H15 N3 O5 S2 | InChI=1S/C7H15N3O5S2/c8-4 (6(11)12)1-2-17(15)10-16- 3-5(9)7(13)14/h4-5,10H,1- 3,8-9H2,(H,11,12)(H,13,14 )/t4-,5-,17+/m0/s1; DHJNYCBDPASKIW-QJBRIOCBSA-N |
N[CH](CC[S](=O)NSC[CH](N)C(O)=O)C(O)=O; N[C@@H](CC[S@@](=O)NSC[C@H](N)C(O)=O)C(O )=O; C(C[S@@](=O)NSC[C@@H](C(=O)O)N)[C@@ H](C(=O)O)N; C(CS(=O)NSCC(C(=O)O)N)C(C(= O)O)N; O=S(NSCC(N)C(=O)O)CCC(C(=O)O)N |
(2S)-2-AMINO-4-[({[(2R)-2-AMINO-2-CARBOXYETHYL]THIO}AMINO)SULFINYL]BUTANOIC ACID; N-THIOSULFOXIMIDE |
| 30420 | K1S CHEMBL132767 DB09283 ZINC000000002202 |
7 | C10 H15 N5 | InChI=1S/C10H15N5/c1-4-14 (5-2)9-6-8(3)13-10-11-7-1 2-15(9)10/h6-7H,4-5H2,1-3 H3; GSNOZLZNQMLSKJ-UHFFFAOYSA-N |
CCN(CC)c1cc(C)nc2ncnn12; CCN(CC)c1cc(nc2 n1ncn2)C; n1c(cc(n2ncnc12)N(CC)CC)C |
N,N-diethyl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine |
| 30421 | K1T ZINC000095921001 |
4 | C19 H28 N2 O5 | InChI=1S/C19H28N2O5/c1-12 (2)8-13(10-21-16(22)4-3-7 -20)9-14-5-6-15-18(26-11- 25-15)17(14)19(23)24/h5-6 ,12-13H,3-4,7-11,20H2,1-2 H3,(H,21,22)(H,23,24)/t13 -/m0/s1; RVKWMXPCIVFAJW-ZDUSSCGKSA-N |
CC(C)C[C@H](CNC(=O)CCCN)Cc1ccc2OCOc2c1C( O)=O; CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2)CNC (=O)CCCN; O=C(O)c1c(ccc2OCOc12)CC(CC(C)C )CNC(=O)CCCN; CC(C)C[CH](CNC(=O)CCCN)Cc1 ccc2OCOc2c1C(O)=O; CC(C)C[C@@H](Cc1ccc2c (c1C(=O)O)OCO2)CNC(=O)CCCN |
5-[(2S)-2-{[(4-aminobutanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid |
| 30422 | K1U | 7 | C19 H18 O4 S | InChI=1S/C19H18O4S/c20-17 (15-9-5-2-6-10-15)13-24-1 9(23)16(12-18(21)22)11-14 -7-3-1-4-8-14/h1-10,16H,1 1-13H2,(H,21,22)/t16-/m1/ s1; XBDWLLDIBQGWMW-MRXNPFEDSA-N |
c1ccc(cc1)C[C@H](CC(=O)O)C(=O)SCC(=O)c2c cccc2; OC(=O)C[C@@H](Cc1ccccc1)C(=O)SCC( =O)c2ccccc2; OC(CC(Cc1ccccc1)C(=O)SCC(=O )c2ccccc2)=O; OC(=O)C[CH](Cc1ccccc1)C(=O )SCC(=O)c2ccccc2; c1ccc(cc1)CC(CC(=O)O)C (=O)SCC(=O)c2ccccc2 |
(3R)-3-benzyl-4-oxo-4-[(2-oxo-2-phenylethyl)sulfanyl]butanoic acid |
| 30423 | K1V ZINC000037387353 |
2 | C8 H14 N2 O2 | InChI=1S/C8H14N2O2/c1-6(1 1)10-4-2-3-7(5-10)8(9)12/ h7H,2-5H2,1H3,(H2,9,12)/t 7-/m1/s1; MIFWTSLDLPGOCM-SSDOTTSWSA-N |
NC(C1CCCN(C1)C(C)=O)=O; CC(=O)N1CCC[C@H] (C1)C(=O)N; CC(=O)N1CCC[CH](C1)C(N)=O; C C(=O)N1CCC[C@H](C1)C(N)=O; CC(=O)N1CCCC( C1)C(=O)N |
(3R)-1-acetylpiperidine-3-carboxamide |
| 30424 | K1W CHEMBL4168600 |
1 | C18 H21 N3 O3 S | InChI=1S/C18H21N3O3S/c19- 25(23,24)17-8-6-15(7-9-17 )18(22)21-11-10-20-13-16( 21)12-14-4-2-1-3-5-14/h1- 9,16,20H,10-13H2,(H2,19,2 3,24)/t16-/m1/s1; GRIQMCZUTORETQ-MRXNPFEDSA-N |
N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCNC[CH]2Cc 3ccccc3; c1ccc(cc1)CC2CNCCN2C(=O)c3ccc(c c3)S(=O)(=O)N; N[S](=O)(=O)c1ccc(cc1)C(= O)N2CCNC[C@H]2Cc3ccccc3; c1ccc(cc1)C[C@@ H]2CNCCN2C(=O)c3ccc(cc3)S(=O)(=O)N |
4-[(2~{R})-2-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide |
| 30425 | K1X | 4 | C23 H14 F3 N5 O2 | InChI=1S/C23H14F3N5O2/c24 -23(25,26)33-16-5-3-4-15( 14-16)30-13-10-21(32)22(2 9-30)20-9-12-28-31(20)19- 8-11-27-18-7-2-1-6-17(18) 19/h1-14H; IRTJQLAEPPEAQZ-UHFFFAOYSA-N |
c1ccc2c(c1)c(ccn2)n3c(ccn3)C4=NN(C=CC4=O )c5cccc(c5)OC(F)(F)F; FC(F)(F)Oc1cccc(c1 )N1C=CC(=O)C(=N1)c1ccnn1c1ccnc2ccccc12; FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3ccn n3c4ccnc5ccccc45 |
3-[1-(quinolin-4-yl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one |
| 30426 | K1Y CHEMBL1874922 ZINC000000323795 |
2 | C12 H12 N2 O2 S | InChI=1S/C12H12N2O2S/c1-8 -13-10(9-6-4-3-5-7-9)11(1 7-8)14-12(15)16-2/h3-7H,1 -2H3,(H,14,15); WVXKXRCDQRXTDH-UHFFFAOYSA-N |
Cc1nc(c(s1)NC(=O)OC)c2ccccc2; n1c(C)sc(c 1c2ccccc2)NC(OC)=O; COC(=O)Nc1sc(C)nc1c2 ccccc2 |
methyl (2-methyl-4-phenyl-1,3-thiazol-5-yl)carbamate |
| 30427 | K1Z | 1 | C23 H27 N10 O11 P | InChI=1S/C23H27N10O11P/c2 4-18-12-20(28-6-26-18)32( 8-30-12)22-16(37)14(35)10 (43-22)5-41-3-1-2-11-31-1 3-19(25)27-7-29-21(13)33( 11)23-17(44-45(38,39)40)1 5(36)9(4-34)42-23/h6-10,1 4-17,22-23,34-37H,3-5H2,( H2,24,26,28)(H2,25,27,29) (H2,38,39,40)/t9-,10-,14- ,15-,16-,17-,22-,23-/m1/s 1; KWDXFYHXTKUVMJ-MKWZPUSRSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](COCC#Cc4nc5c( N)ncnc5n4[CH]6O[CH](CO)[CH](O)[CH]6O[P]( O)(O)=O)[CH](O)[CH]3O; c1nc(c2c(n1)n(cn2 )[C@H]3[C@@H]([C@@H]([C@H](O3)COCC#Cc4nc 5c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)C O)O)OP(=O)(O)O)N)O)O)N; c1nc(c2c(n1)n(cn 2)C3C(C(C(O3)COCC#Cc4nc5c(ncnc5n4C6C(C(C (O6)CO)O)OP(=O)(O)O)N)O)O)N; Nc1ncnc2n(c nc12)[C@@H]3O[C@H](COCC#Cc4nc5c(N)ncnc5n 4[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O[P](O) (O)=O)[C@@H](O)[C@H]3O |
[(2~{R},3~{R},4~{R},5~{R})-2-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen phosphate |
| 30428 | K20 ZINC000098209065 |
6 | C29 H38 N2 O9 S | InChI=1S/C29H38N2O9S/c1-3 -19(2)15-31(41(34,35)21-9 -10-25-26(14-21)39-18-38- 25)16-24(32)23(13-20-7-5- 4-6-8-20)30-29(33)40-27-1 7-37-28-22(27)11-12-36-28 /h4-10,14,19,22-24,27-28, 32H,3,11-13,15-18H2,1-2H3 ,(H,30,33)/t19-,22-,23-,2 4+,27-,28+/m0/s1; QQGKYOUYWIXTAU-VGOMVBHOSA-N |
CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1) NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O) (=O)c4ccc5c(c4)OCO5; CC[C@H](C)CN(C[C@@H ](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H] 3OCC[C@@H]23)[S](=O)(=O)c4ccc5OCOc5c4; C C[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O) O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc5 OCOc5c4; O=S(=O)(c2cc1OCOc1cc2)N(CC(C)CC )CC(O)C(NC(=O)OC3COC4OCCC34)Cc5ccccc5; C CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CC O3)O)S(=O)(=O)c4ccc5c(c4)OCO5 |
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{(1,3-benzodioxol-5-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate |
| 30429 | K21 CHEMBL1233797 DB02929 ZINC000000600324 |
2 | C25 H32 N2 O2 S | InChI=1S/C25H32N2O2S/c1-2 9-23-7-8-24-22(18-23)19-2 7(15-16-30-24)25(28)11-14 -26-12-9-21(10-13-26)17-2 0-5-3-2-4-6-20/h2-8,18,21 H,9-17,19H2,1H3; KCWGETCFOVJEPI-UHFFFAOYSA-N |
COc1ccc2c(c1)CN(CCS2)C(=O)CCN3CCC(CC3)Cc 4ccccc4; COc1ccc2SCCN(Cc2c1)C(=O)CCN3CCC (CC3)Cc4ccccc4; O=C(N1Cc2c(SCC1)ccc(OC)c 2)CCN4CCC(Cc3ccccc3)CC4 |
4-[3-{1-(4-BENZYL)PIPERODINYL}PROPIONYL]-7-METHOXY-2,3,4,5-TERTRAHYDRO-1,4-BENZOTHIAZEPINE; K201 |
| 30430 | K22 CHEMBL608394 ZINC000013858643 |
1 | C7 H2 Br4 N2 S | InChI=1S/C7H2Br4N2S/c8-1- 2(9)4(11)6-5(3(1)10)12-7( 14)13-6/h(H2,12,13,14); GYVCACUYQFXPLN-UHFFFAOYSA-N |
c12c(c(c(c(c1Br)Br)Br)Br)NC(=S)N2; Brc1c (Br)c(Br)c2NC(=S)Nc2c1Br; Brc1c2c(c(Br)c (Br)c1Br)NC(=S)N2 |
4,5,6,7-TETRABROMO-1H,3H-BENZIMIDAZOL-2-THIONE |
| 30431 | K23 CHEMBL1233798 ZINC000044460259 |
1 | C25 H17 Cl2 N3 O2 | InChI=1S/C25H17Cl2N3O2/c2 6-17-8-6-15(7-9-17)13-30- 14-28-22(16-4-2-1-3-5-16) 24(30)21-19-11-10-18(27)1 2-20(19)29-23(21)25(31)32 /h1-12,14,29H,13H2,(H,31, 32); QZJRNGXHRQJBJH-UHFFFAOYSA-N |
c1ccc(cc1)c2c(n(cn2)Cc3ccc(cc3)Cl)c4c5cc c(cc5[nH]c4C(=O)O)Cl; OC(=O)c1[nH]c2cc(C l)ccc2c1c3n(Cc4ccc(Cl)cc4)cnc3c5ccccc5 |
6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid |
| 30432 | K24 ZINC000047843666 |
4 | C6 H8 N2 O S | InChI=1S/C6H8N2OS/c1-4-8- 3-5(10-4)6(9)7-2/h3H,1-2H 3,(H,7,9); PUIJVJNJITYIIM-UHFFFAOYSA-N |
Cc1ncc(s1)C(=O)NC; n1cc(C(NC)=O)sc1C; CN C(=O)c1sc(C)nc1 |
N,2-dimethyl-1,3-thiazole-5-carboxamide |
| 30433 | K25 CHEMBL376505 DB04719 ZINC000008830553 |
8 | C9 H7 Br4 N3 | InChI=1S/C9H7Br4N3/c1-16( 2)9-14-7-5(12)3(10)4(11)6 (13)8(7)15-9/h1-2H3,(H,14 ,15); SLPJGDQJLTYWCI-UHFFFAOYSA-N |
CN(C)c1[nH]c2c(n1)c(c(c(c2Br)Br)Br)Br; C N(C)c1[nH]c2c(Br)c(Br)c(Br)c(Br)c2n1; Br c2c1nc(nc1c(Br)c(Br)c2Br)N(C)C |
4,5,6,7-TETRABROMO-N,N-DIMETHYL-1H-BENZIMIDAZOL-2-AMINE; DIMETHYL-(4,5,6,7-TETRABROMO-1H-BENZOIMIDAZOL-2-YL)-AMINE |
| 30434 | K26 CHEMBL1233799 ZINC000058661173 |
6 | C25 H34 N3 O8 P | InChI=1S/C25H34N3O8P/c1-4 -15(2)23(26-16(3)29)25(33 )27-21(13-17-5-9-19(30)10 -6-17)24(32)28-22(37(34,3 5)36)14-18-7-11-20(31)12- 8-18/h5-12,15,21-23,30-31 H,4,13-14H2,1-3H3,(H,26,2 9)(H,27,33)(H,28,32)(H2,3 4,35,36)/t15-,21-,22+,23- /m0/s1; ZFRNBYWFOLDQKG-FDMHNHSTSA-N |
CCC(C)C(C(=O)NC(Cc1ccc(cc1)O)C(=O)NC(Cc2 ccc(cc2)O)P(=O)(O)O)NC(=O)C; CC[CH](C)[C H](NC(C)=O)C(=O)N[CH](Cc1ccc(O)cc1)C(=O) N[CH](Cc2ccc(O)cc2)[P](O)(O)=O; CC[C@H]( C)[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O) N[C@@H](Cc2ccc(cc2)O)P(=O)(O)O)NC(=O)C; CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1 ccc(O)cc1)C(=O)N[C@@H](Cc2ccc(O)cc2)[P]( O)(O)=O; O=C(NC(C(=O)NC(C(=O)NC(Cc1ccc(O )cc1)P(=O)(O)O)Cc2ccc(O)cc2)C(C)CC)C |
N-ACETYL-L-ILE-L-TYR-(R)-1-AMINO-2-(4-HYDROXYPHENYL)ETHYLPHOSPHONIC ACID |
| 30435 | K27 CHEMBL1185207 ZINC000100071589 |
3 | C15 H18 N4 O2 | InChI=1S/C15H16N4O2/c16-1 5(20)14-4-10-19(11-5-14)7 -1-6-18-8-2-13(3-9-18)12- 17-21/h2-5,8-12H,1,6-7H2, (H-,16,20)/p+2; KCCVYOKFPFWMQG-UHFFFAOYSA-P |
O=C(c1cc[n+](cc1)CCC[n+]2ccc(\C=N\O)cc2) N; NC(=O)c1cc[n+](CCC[n+]2ccc(cc2)C=NO)c c1; c1c[n+](ccc1C=NO)CCC[n+]2ccc(cc2)C(= O)N; c1c[n+](ccc1\C=N\O)CCC[n+]2ccc(cc2) C(=O)N; NC(=O)c1cc[n+](CCC[n+]2ccc(cc2)/ C=N/O)cc1 |
4-carbamoyl-1-(3-{4-[(E)-(hydroxyimino)methyl]pyridinium-1-yl}propyl)pyridinium |
| 30436 | K28 | 1 | C24 H30 N11 O10 P | InChI=1S/C24H30N11O10P/c1 -33(5-10-15(37)17(39)23(4 3-10)34-9-31-13-19(25)27- 7-29-21(13)34)4-2-3-12-32 -14-20(26)28-8-30-22(14)3 5(12)24-18(45-46(40,41)42 )16(38)11(6-36)44-24/h7-1 1,15-18,23-24,36-39H,4-6H 2,1H3,(H2,25,27,29)(H2,26 ,28,30)(H2,40,41,42)/t10- ,11-,15-,16-,17-,18-,23-, 24-/m1/s1; LZWZGJMZXMPLGZ-KRSQEUQLSA-N |
CN(CC#Cc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO) [C@@H](O)[C@H]3O[P](O)(O)=O)C[C@H]4O[C@H ]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56; CN( CC#Cc1nc2c(ncnc2n1C3C(C(C(O3)CO)O)OP(=O) (O)O)N)CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O; C N(CC#Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]( [C@H](O3)CO)O)OP(=O)(O)O)N)C[C@@H]4[C@H] ([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O; CN( CC#Cc1nc2c(N)ncnc2n1[CH]3O[CH](CO)[CH](O )[CH]3O[P](O)(O)=O)C[CH]4O[CH]([CH](O)[C H]4O)n5cnc6c(N)ncnc56 |
[(2~{R},3~{R},4~{R},5~{R})-2-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen phosphate |
| 30437 | K29 CHEMBL4300822 |
1 | C21 H18 N2 O3 S | InChI=1S/C21H18N2O3S/c24- 18-9-15(8-12-7-14-3-1-2-4 -16(14)22-10-12)19(13-5-6 -13)20-23(18)17(11-27-20) 21(25)26/h1-4,7,9-10,13,1 7H,5-6,8,11H2,(H,25,26)/t 17-/m0/s1; UNLLRJXHYGIZSR-KRWDZBQOSA-N |
OC(=O)[CH]1CSC2=C(C3CC3)C(=CC(=O)N12)Cc4 cnc5ccccc5c4; c1ccc2c(c1)cc(cn2)CC3=CC(= O)N4C(CSC4=C3C5CC5)C(=O)O; c1ccc2c(c1)cc (cn2)CC3=CC(=O)N4[C@@H](CSC4=C3C5CC5)C(= O)O; OC(=O)[C@@H]1CSC2=C(C3CC3)C(=CC(=O) N12)Cc4cnc5ccccc5c4 |
(3~{R})-8-cyclopropyl-5-oxidanylidene-7-(quinolin-3-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid |
| 30438 | K2A CHEMBL4532385 ZINC000098209066 |
6 | C29 H40 N2 O8 S | InChI=1S/C29H40N2O8S/c1-3 -20(2)16-31(40(35,36)23-1 1-9-22(18-32)10-12-23)17- 26(33)25(15-21-7-5-4-6-8- 21)30-29(34)39-27-19-38-2 8-24(27)13-14-37-28/h4-12 ,20,24-28,32-33H,3,13-19H 2,1-2H3,(H,30,34)/t20-,24 -,25-,26+,27-,28+/m0/s1; ALWBGUNCNDFMFE-QKULBLGOSA-N |
CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C CO3)O)S(=O)(=O)c4ccc(cc4)CO; O=S(=O)(c1c cc(cc1)CO)N(CC(C)CC)CC(O)C(NC(=O)OC2COC3 OCCC23)Cc4ccccc4; CC[C@H](C)C[N@@](C[C@H ]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3 [C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)CO; CC[C H](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[C H]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(CO) cc4; CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccc cc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S] (=O)(=O)c4ccc(CO)cc4 |
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2S)-2-methylbutyl]amino)propyl]carbamate |
| 30439 | K2B CHEMBL63243 ZINC000100060554 |
19 | C27 H44 O | InChI=1S/C27H44O/c1-18(2) 7-6-8-19(3)23-11-12-24-22 -10-9-20-17-21(28)13-15-2 6(20,4)25(22)14-16-27(23, 24)5/h17-19,22-25H,6-16H2 ,1-5H3/t19-,22+,23-,24+,2 5+,26+,27-/m1/s1; NYOXRYYXRWJDKP-GYKMGIIDSA-N |
CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CCC4=CC( =O)CC[C]4(C)[CH]3CC[C]12C; CC(C)CCC[C@@H ](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2 CCC4=CC(=O)CC[C@]34C)C; CC(C)CCCC(C)C1CC C2C1(CCC3C2CCC4=CC(=O)CCC34C)C; CC(C)CCC [C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O )CC[C@]4(C)[C@H]3CC[C@]12C; O=C4C=C2C(C1 CCC3(C(C1CC2)CCC3C(C)CCCC(C)C)C)(C)CC4 |
(8ALPHA,9BETA)-CHOLEST-4-EN-3-ONE |
| 30440 | K2C CHEMBL16958 DB08036 ZINC000002560264 |
2 | C20 H13 N3 O | InChI=1S/C20H13N3O/c24-20 -17-12(9-21-20)15-10-5-1- 3-7-13(10)22-18(15)19-16( 17)11-6-2-4-8-14(11)23-19 /h1-8,22-23H,9H2,(H,21,24 ); MEXUTNIFSHFQRG-UHFFFAOYSA-N |
O=C1NCc2c1c3c([nH]c4ccccc34)c5[nH]c6cccc c6c25; O=C5c4c1c6c(nc1c3c(c2ccccc2n3)c4C N5)cccc6; c1ccc2c(c1)c3c4c(c5c6ccccc6[nH ]c5c3[nH]2)C(=O)NC4 |
6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one |
| 30441 | K2D CHEMBL5630883 ZINC000098209067 |
6 | C30 H42 N2 O8 S | InChI=1S/C30H42N2O8S/c1-4 -21(5-2)18-32(41(35,36)24 -13-11-23(37-3)12-14-24)1 9-27(33)26(17-22-9-7-6-8- 10-22)31-30(34)40-28-20-3 9-29-25(28)15-16-38-29/h6 -14,21,25-29,33H,4-5,15-2 0H2,1-3H3,(H,31,34)/t25-, 26-,27+,28-,29+/m0/s1; NTULOPNXUZKLEA-WNJKUOTESA-N |
CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(= O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O) c4ccc(OC)cc4; O=S(=O)(c1ccc(OC)cc1)N(CC( CC)CC)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4cccc c4; CCC(CC)CN(CC(C(Cc1ccccc1)NC(=O)OC2CO C3C2CCO3)O)S(=O)(=O)c4ccc(cc4)OC; CCC(CC )CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2C O[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(OC)cc4; CCC(CC)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC (=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(= O)c4ccc(cc4)OC |
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-3-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-2-hydroxypropyl]carbamate |
| 30442 | K2E CHEMBL5624994 ZINC000098209068 |
6 | C30 H40 N2 O9 S | InChI=1S/C30H40N2O9S/c1-3 -20(4-2)16-32(42(35,36)22 -10-11-26-27(15-22)40-19- 39-26)17-25(33)24(14-21-8 -6-5-7-9-21)31-30(34)41-2 8-18-38-29-23(28)12-13-37 -29/h5-11,15,20,23-25,28- 29,33H,3-4,12-14,16-19H2, 1-2H3,(H,31,34)/t23-,24-, 25+,28-,29+/m0/s1; ZLBAIBYBEYCDIE-KTJDEMTHSA-N |
CCC(CC)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC( =O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O )c4ccc5c(c4)OCO5; CCC(CC)CN(C[C@@H](O)[C @H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C @@H]23)[S](=O)(=O)c4ccc5OCOc5c4; CCC(CC) CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO [CH]3OCC[CH]23)[S](=O)(=O)c4ccc5OCOc5c4; CCC(CC)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C 2CCO3)O)S(=O)(=O)c4ccc5c(c4)OCO5; O=S(=O )(c2cc1OCOc1cc2)N(CC(CC)CC)CC(O)C(NC(=O) OC3COC4OCCC34)Cc5ccccc5 |
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-ethylbutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate |
| 30443 | K2F | 0 | C13 H20 N5 O7 P S | InChI=1S/C13H20N5O7PS/c1- 22-2-3-23-10-9(19)7(4-24- 26(20,21)27)25-13(10)18-6 -17-8-11(14)15-5-16-12(8) 18/h5-7,9-10,13,19H,2-4H2 ,1H3,(H2,14,15,16)(H2,20, 21,27)/t7-,9-,10-,13-/m1/ s1; ZQSIUNNJVQJWJZ-QYVSTXNMSA-N |
COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=S )O[C@H]1n2cnc3c(N)ncnc23; COCCOC1C(C(OC1 n2cnc3c2ncnc3N)COP(=S)(O)O)O; COCCO[C@@H ]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)COP (=S)(O)O)O; COCCO[CH]1[CH](O)[CH](CO[P]( O)(O)=S)O[CH]1n2cnc3c(N)ncnc23 |
2'-methoxyethyl-adenosine-5'-thiophosphate; (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[bis(oxidanyl)phosphinothioyloxymethyl]-4-(2-methoxyethoxy)oxolan-3-ol |
| 30444 | K2G ZINC000050121209 |
13 | C8 H10 Cl N3 O | InChI=1S/C8H10ClN3O/c1-4( 2)8-11-3-5(9)6(12-8)7(10) 13/h3-4H,1-2H3,(H2,10,13); PCWKLVQVDIXCTG-UHFFFAOYSA-N |
n1c(c(cnc1C(C)C)Cl)C(=O)N; CC(C)c1ncc(c( n1)C(=O)N)Cl; CC(C)c1ncc(Cl)c(n1)C(N)=O |
5-chloro-2-(propan-2-yl)pyrimidine-4-carboxamide |
| 30445 | K2H | 1 | C19 H21 N11 O3 | InChI=1S/C19H21N11O3/c1-2 9(4-2-3-10-27-11-15(20)22 -6-24-17(11)28-10)5-9-13( 31)14(32)19(33-9)30-8-26- 12-16(21)23-7-25-18(12)30 /h6-9,13-14,19,31-32H,4-5 H2,1H3,(H2,21,23,25)(H3,2 0,22,24,27,28)/t9-,13-,14 -,19-/m1/s1; MNFDLXSVTTXDGC-NBKUUXFISA-N |
CN(CC#Cc1[nH]c2c(n1)c(ncn2)N)C[C@@H]3[C@ H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O; C N(CC#Cc1[nH]c2ncnc(N)c2n1)C[CH]3O[CH]([C H](O)[CH]3O)n4cnc5c(N)ncnc45; CN(CC#Cc1[ nH]c2ncnc(N)c2n1)C[C@H]3O[C@H]([C@H](O)[ C@@H]3O)n4cnc5c(N)ncnc45; CN(CC#Cc1[nH]c 2c(n1)c(ncn2)N)CC3C(C(C(O3)n4cnc5c4ncnc5 N)O)O |
(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-(6-azanyl-9~{H}-purin-8-yl)prop-2-ynyl-methyl-amino]methyl]oxolane-3,4-diol |
| 30446 | K2I ZINC000000087596 |
4 | C6 H2 Br2 O2 | InChI=1S/C6H2Br2O2/c7-3-1 -5(9)4(8)2-6(3)10/h1-2H; KNPAQJBQOIAPBP-UHFFFAOYSA-N |
BrC1=CC(=O)C(=CC1=O)Br; C1=C(C(=O)C=C(C1 =O)Br)Br |
2,5-bis(bromanyl)cyclohexa-2,5-diene-1,4-dione |
| 30447 | K2J ZINC000039054512 |
5 | C6 H9 N3 O | InChI=1S/C6H9N3O/c1-7-6-8 -4-3-5(9-6)10-2/h3-4H,1-2 H3,(H,7,8,9); OPBJFWASRUHSHW-UHFFFAOYSA-N |
CNc1nccc(n1)OC; n1ccc(OC)nc1NC; CNc1nccc (OC)n1 |
4-methoxy-N-methylpyrimidin-2-amine |
| 30448 | K2K | 1 | C19 H21 N11 O3 | InChI=1S/C19H21N11O3/c20- 15-11-17(25-6-23-15)29-10 (28-11)3-1-2-4-22-5-9-13( 31)14(32)19(33-9)30-8-27- 12-16(21)24-7-26-18(12)30 /h6-9,13-14,19,22,31-32H, 2,4-5H2,(H2,21,24,26)(H3, 20,23,25,28,29)/t9-,13-,1 4-,19-/m1/s1; ZVZLLIKFDIWTQZ-NBKUUXFISA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CNCCC#Cc4[nH] c5ncnc(N)c5n4)[CH](O)[CH]3O; c1nc(c2c(n1 )[nH]c(n2)C#CCCNCC3C(C(C(O3)n4cnc5c4ncnc 5N)O)O)N; c1nc(c2c(n1)[nH]c(n2)C#CCCNC[C @@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5 N)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C NCCC#Cc4[nH]c5ncnc(N)c5n4)[C@@H](O)[C@H] 3O |
(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[4-(6-azanyl-9~{H}-purin-8-yl)but-3-ynylamino]methyl]oxolane-3,4-diol |
| 30449 | K2L CHEMBL5883201 |
4 | C17 H21 N7 O | InChI=1S/C17H21N7O/c1-11- 9-18-12(2)24-17(11)19-13( 21-24)6-7-14-20-15(10-22( 14)3)23-8-4-5-16(23)25/h9 -10H,4-8H2,1-3H3; GIKLNBNHTSSEKI-UHFFFAOYSA-N |
Cn1cc(nc1CCc2nn3c(C)ncc(C)c3n2)N4CCCC4=O ; Cc1cnc(n2c1nc(n2)CCc3nc(cn3C)N4CCCC4=O )C; O=C1CCCN1c1nc(CCc2nc3c(C)cnc(C)n3n2) n(C)c1 |
1-(2-{2-[(4S)-5,8-dimethyl[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl}-1-methyl-1H-imidazol-4-yl)pyrrolidin-2-one |
| 30450 | K2M CHEMBL1445241 ZINC000000234851 |
10 | C10 H13 N3 O3 | InChI=1S/C10H13N3O3/c11-1 0(15)13-5-3-12(4-6-13)9(1 4)8-2-1-7-16-8/h1-2,7H,3- 6H2,(H2,11,15); TWRIXENNPDTMSQ-UHFFFAOYSA-N |
NC(=O)N1CCN(CC1)C(=O)c2occc2; N2(CCN(C(= O)c1occc1)CC2)C(N)=O; c1cc(oc1)C(=O)N2CC N(CC2)C(=O)N |
4-(furan-2-carbonyl)piperazine-1-carboxamide |
| 30451 | K2N CHEMBL1233800 DB20395 ZINC000000004088 |
2 | C17 H19 N5 O2 | InChI=1S/C17H19N5O2/c1-3- 24-17(23)21-13-9-12-15(16 (18)20-13)22-14(10(2)19-1 2)11-7-5-4-6-8-11/h4-10,1 9H,3H2,1-2H3,(H3,18,20,21 ,23)/t10-/m0/s1; XXBDOTXPQDVHIP-JTQLQIEISA-N |
CCOC(=O)Nc1cc2c(c(n1)N)N=C(C(N2)C)c3cccc c3; CCOC(=O)Nc1cc2N[CH](C)C(=Nc2c(N)n1)c 3ccccc3; CCOC(=O)Nc1cc2N[C@@H](C)C(=Nc2c (N)n1)c3ccccc3; O=C(OCC)Nc2nc(c3N=C(c1cc ccc1)C(Nc3c2)C)N; CCOC(=O)Nc1cc2c(c(n1)N )N=C([C@@H](N2)C)c3ccccc3 |
ethyl [(2S)-5-amino-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate |
| 30452 | K2O | 1 | C13 H23 N5 O4 | InChI=1S/C13H23N5O4/c1-9( 13(22)17-11(8-19)10(2)20) 16-12(21)6-4-3-5-7-15-18- 14/h8-11,20H,3-7H2,1-2H3, (H,16,21)(H,17,22)/t9-,10 -,11-/m1/s1; QSZPURBQGQCCCA-GMTAPVOTSA-N |
C[C@H]([C@@H](C=O)NC(=O)[C@@H](C)NC(=O)C CCCCN=[N+]=[N-])O; C[CH](O)[CH](NC(=O)[C H](C)NC(=O)CCCCCN=[N+]=[N-])C=O; CC(C(C= O)NC(=O)C(C)NC(=O)CCCCCN=[N+]=[N-])O; C[ C@@H](O)[C@H](NC(=O)[C@@H](C)NC(=O)CCCCC N=[N+]=[N-])C=O |
6-azido-N-[(2R)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]propan-2-yl]hexanamide; Beta-lactone antibacterial agent (open form) |
| 30453 | K2P ZINC000000167135 |
4 | C8 H5 F3 O3 | InChI=1S/C8H5F3O3/c9-8(10 ,11)14-6-4-2-1-3-5(6)7(12 )13/h1-4H,(H,12,13); JMYSPFGUBNENSE-UHFFFAOYSA-N |
c1ccc(c(c1)OC(F)(F)F)C(O)=O; c1ccc(c(c1) C(=O)O)OC(F)(F)F; OC(=O)c1ccccc1OC(F)(F) F |
2-(trifluoromethoxy)benzoic acid |
| 30454 | K2Q ZINC000095921358 |
3 | C10 H12 O5 | InChI=1S/C10H12O5/c11-8-7 -4-6(9(12)13)5-10(8,14)2- 1-3-15-7/h1-2,5,7-8,11,14 H,3-4H2,(H,12,13)/t7-,8+, 10-/m1/s1; RGHXALVTPJSFBL-KHQFGBGNSA-N |
O=C(O)C1=CC2(O)C=CCOC(C1)C2O; C1C=CC2(C= C(CC(C2O)O1)C(=O)O)O; C1C=C[C@]2(C=C(C[C @H]([C@@H]2O)O1)C(=O)O)O; O[CH]1[CH]2CC( =C[C]1(O)C=CCO2)C(O)=O; O[C@H]1[C@H]2CC( =C[C@]1(O)C=CCO2)C(O)=O |
(1R,6R,10S)-6,10-dihydroxy-2-oxabicyclo[4.3.1]deca-4(Z),7-diene-8-carboxylic acid |
| 30455 | K2R | 3 | C19 H21 N4 O9 P | InChI=1S/C19H21N4O9P/c24- 13(25)5-4-10-2-1-3-11(6-1 0)14-15-18(21-8-20-14)23( 9-22-15)19-17(27)16(26)12 (32-19)7-31-33(28,29)30/h 1-3,6,8-9,12,16-17,19,26- 27H,4-5,7H2,(H,24,25)(H2, 28,29,30)/t12-,16-,17-,19 -/m1/s1; OPBOIJBNPKQEFR-MYFFOXHASA-N |
c1cc(cc(c1)c2c3c(ncn2)n(cn3)[C@H]4[C@@H] ([C@@H]([C@H](O4)COP(=O)(O)O)O)O)CCC(=O) O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O )n2cnc3c2ncnc3c4cccc(CCC(O)=O)c4; O[C@H] 1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n 2cnc3c2ncnc3c4cccc(CCC(O)=O)c4; c1cc(cc( c1)c2c3c(ncn2)n(cn3)C4C(C(C(O4)COP(=O)(O )O)O)O)CCC(=O)O |
3-[3-[9-[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]phenyl]propanoic acid |
| 30456 | K2S ZINC000004206992 |
8 | C7 H13 N3 O2 S | InChI=1S/C7H13N3O2S/c1-5- 7(6(2)9-8-5)13(11,12)10(3 )4/h1-4H3,(H,8,9); YJCZGTAEFYFJRJ-UHFFFAOYSA-N |
n1nc(C)c(c1C)S(N(C)C)(=O)=O; Cc1c(c(n[nH ]1)C)S(=O)(=O)N(C)C; CN(C)[S](=O)(=O)c1c (C)[nH]nc1C |
N,N,3,5-tetramethyl-1H-pyrazole-4-sulfonamide |
| 30457 | K2T CHEMBL94512 ZINC000008581442 |
1 | C8 H8 N2 S | InChI=1S/C8H8N2S/c1-5-2-3 -6-7(4-5)11-8(9)10-6/h2-4 H,1H3,(H2,9,10); DZWTXWPRWRLHIL-UHFFFAOYSA-N |
Cc1ccc2c(c1)sc(n2)N; Cc1ccc2nc(N)sc2c1; n1c2ccc(cc2sc1N)C |
6-methyl-1,3-benzothiazol-2-amine |
| 30458 | K2U | 6 | C18 H20 O3 S | InChI=1S/C18H20O3S/c19-17 (20)12-16(11-14-7-3-1-4-8 -14)18(21)22-13-15-9-5-2- 6-10-15/h1-10,16,18,21H,1 1-13H2,(H,19,20)/t16-,18- /m1/s1; OBXQOECJZPGJTO-SJLPKXTDSA-N |
c1ccc(cc1)CC(CC(=O)O)C(O)SCc2ccccc2; c1c cc(cc1)C[C@H](CC(=O)O)[C@H](O)SCc2ccccc2 ; O[C@H](SCc1ccccc1)[C@@H](CC(O)=O)Cc2cc ccc2; O[CH](SCc1ccccc1)[CH](CC(O)=O)Cc2c cccc2 |
(3~{R},4~{R})-4-oxidanyl-3-(phenylmethyl)-4-(phenylmethylsulfanyl)butanoic acid |
| 30459 | K2V ZINC000052886561 |
4 | C12 H13 N3 | InChI=1S/C12H13N3/c1-9(13 )10-2-4-11(5-3-10)12-6-14 -8-15-7-12/h2-9H,13H2,1H3 /t9-/m1/s1; AEJFWHRDKIKKDQ-SECBINFHSA-N |
C[C@H](c1ccc(cc1)c2cncnc2)N; C[CH](N)c1c cc(cc1)c2cncnc2; CC(c1ccc(cc1)c2cncnc2)N ; C[C@@H](N)c1ccc(cc1)c2cncnc2; n2cc(c1c cc(cc1)C(N)C)cnc2 |
(1R)-1-[4-(pyrimidin-5-yl)phenyl]ethan-1-amine |
| 30460 | K2W | 1 | C24 H29 N11 O7 | InChI=1S/C24H29N11O7/c25- 19-13-21(30-7-28-19)34(9- 32-13)23-17(39)15(37)10(4 1-23)5-27-4-2-1-3-12-33-1 4-20(26)29-8-31-22(14)35( 12)24-18(40)16(38)11(6-36 )42-24/h7-11,15-18,23-24, 27,36-40H,2,4-6H2,(H2,25, 28,30)(H2,26,29,31)/t10-, 11-,15-,16-,17-,18-,23-,2 4-/m1/s1; HUYGUSYCJOKUJB-KRSQEUQLSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CNCCC#Cc4nc5c (N)ncnc5n4[CH]6O[CH](CO)[CH](O)[CH]6O)[C H](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@ H](CNCCC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H]( CO)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O; c1 nc(c2c(n1)n(cn2)C3C(C(C(O3)CNCCC#Cc4nc5c (ncnc5n4C6C(C(C(O6)CO)O)O)N)O)O)N; c1nc( c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O 3)CNCCC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@ H]([C@H](O6)CO)O)O)N)O)O)N |
(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[4-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]but-3-ynylamino]methyl]oxolane-3,4-diol |
| 30461 | K2X | 1 | C24 H34 Cl N3 O5 S | InChI=1S/C24H34ClN3O5S/c2 5-18-8-4-7-16(11-18)14-33 -24(32)28-19(12-15-5-2-1- 3-6-15)22(30)27-20(23(31) 34)13-17-9-10-26-21(17)29 /h4,7-8,11,15,17,19-20,23 ,31,34H,1-3,5-6,9-10,12-1 4H2,(H,26,29)(H,27,30)(H, 28,32)/t17-,19-,20-,23-/m 0/s1; JHCCETMXTYSPGK-UDSSINMLSA-N |
c1cc(cc(c1)Cl)COC(=O)NC(CC2CCCCC2)C(=O)N C(CC3CCNC3=O)C(O)S; O[C@@H](S)[C@H](C[C@ @H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O) OCc3cccc(Cl)c3; c1cc(cc(c1)Cl)COC(=O)N[C @@H](CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC 3=O)[C@@H](O)S; O[CH](S)[CH](C[CH]1CCNC1 =O)NC(=O)[CH](CC2CCCCC2)NC(=O)OCc3cccc(C l)c3; Clc1cccc(c1)COC(=O)NC(CC1CCCCC1)C( =O)NC(CC1CCNC1=O)C(O)S |
(3-chlorophenyl)methyl [(2S)-3-cyclohexyl-1-({(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}amino)-1-oxopropan-2-yl]carbamate |
| 30462 | K2Y CHEMBL4538474 ZINC000584905569 |
2 | C6 H10 O16 P4 | InChI=1S/C6H10O16P4/c7-23 (8,9)19-3-1-4(20-24(10,11 )12)6(22-26(16,17)18)2-5( 3)21-25(13,14)15/h1-2H,(H 2,7,8,9)(H2,10,11,12)(H2, 13,14,15)(H2,16,17,18); OFSQKFMVBPORNX-UHFFFAOYSA-N |
O[P](O)(=O)Oc1cc(O[P](O)(O)=O)c(O[P](O)( O)=O)cc1O[P](O)(O)=O; c1c(c(cc(c1OP(=O)( O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O |
(2,4,5-triphosphonooxyphenyl) dihydrogen phosphate |
| 30463 | K2Z ZINC000038970699 |
1 | C27 H45 N5 O5 | InChI=1S/C27H45N5O5/c1-5- 22(24(33)26(35)28-12-9-13 -32-16-14-31(4)15-17-32)2 9-25(34)23(18-20(2)3)30-2 7(36)37-19-21-10-7-6-8-11 -21/h6-8,10-11,20,22-24,3 3H,5,9,12-19H2,1-4H3,(H,2 8,35)(H,29,34)(H,30,36)/t 22-,23-,24-/m0/s1; SVPVAMXCDQANIT-HJOGWXRNSA-N |
CC[C@@H]([C@@H](C(=O)NCCCN1CCN(CC1)C)O)N C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2; O=C( OCc1ccccc1)NC(C(=O)NC(CC)C(O)C(=O)NCCCN2 CCN(CC2)C)CC(C)C; CCC(C(C(=O)NCCCN1CCN(C C1)C)O)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2; CC[CH](NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc 1)[CH](O)C(=O)NCCCN2CCN(C)CC2; CC[C@H](N C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@H] (O)C(=O)NCCCN2CCN(C)CC2 |
benzyl [(1S)-1-{[(1S,2S)-1-ethyl-2-hydroxy-3-{[3-(4-methylpiperazin-1-yl)propyl]amino}-3-oxopropyl]carbamoyl}-3-methylbutyl]carbamate |
| 30464 | K30 CHEMBL481931 DB08037 ZINC000014209414 |
2 | C25 H28 F3 N3 O2 | InChI=1S/C25H28F3N3O2/c1- 29-11-10-23(22(28)15-29)3 0(2)24(33)31-14-17(20-12- 19(26)8-9-21(20)27)13-25( 31,16-32)18-6-4-3-5-7-18/ h3-9,12-13,22-23,32H,10-1 1,14-16H2,1-2H3/t22-,23+, 25-/m1/s1; MYBGWENAVMIGMM-GIFXNVAJSA-N |
CN1CCC(C(C1)F)N(C)C(=O)N2CC(=CC2(CO)c3cc ccc3)c4cc(ccc4F)F; C[N@]1CC[C@@H]([C@@H] (C1)F)N(C)C(=O)N2CC(=C[C@@]2(CO)c3ccccc3 )c4cc(ccc4F)F; CN1CC[CH]([CH](F)C1)N(C)C (=O)N2CC(=C[C]2(CO)c3ccccc3)c4cc(F)ccc4F ; FC4C(N(C(=O)N3CC(c1cc(F)ccc1F)=CC3(c2c cccc2)CO)C)CCN(C)C4; CN1CC[C@@H]([C@H](F )C1)N(C)C(=O)N2CC(=C[C@@]2(CO)c3ccccc3)c 4cc(F)ccc4F |
(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide |
| 30465 | K31 ZINC000022175953 |
4 | C11 H13 N3 | InChI=1S/C11H13N3/c1-7-11 (8(2)14-13-7)9-5-3-4-6-10 (9)12/h3-6H,12H2,1-2H3,(H ,13,14); JYOXGDPYEUEAFQ-UHFFFAOYSA-N |
Cc1c(c(n[nH]1)C)c2ccccc2N; Cc1[nH]nc(C)c 1c2ccccc2N; n2nc(c(c1ccccc1N)c2C)C |
2-(3,5-dimethyl-1H-pyrazol-4-yl)aniline |
| 30466 | K32 CHEMBL221360 ZINC000013585914 |
7 | C7 H2 Br4 N2 O | InChI=1S/C7H2Br4N2O/c8-1- 2(9)4(11)6-5(3(1)10)12-7( 14)13-6/h(H2,12,13,14); BMVNFJCUHHTZQU-UHFFFAOYSA-N |
Brc1c2c(c(Br)c(Br)c1Br)NC(=O)N2; Brc1c(B r)c(Br)c2NC(=O)Nc2c1Br; c12c(c(c(c(c1Br) Br)Br)Br)NC(=O)N2 |
4,5,6,7-TETRABROMO-1H,3H-BENZIMIDAZOL-2-ONE |
| 30467 | K33 | 0 | C26 H51 N O15 P2 | InChI=1S/C26H51NO15P2/c1- 2-3-4-5-6-7-8-9-10-11-12- 13-21(30)27-23-24(31)25(4 2-44(35,36)37)19(16-28)40 -26(23)38-17-20-18(29)14- 15-22(39-20)41-43(32,33)3 4/h18-20,22-26,28-29,31H, 2-17H2,1H3,(H,27,30)(H2,3 2,33,34)(H2,35,36,37)/t18 -,19+,20-,22+,23+,24-,25- ,26-/m1/s1; RLOUQIAPEYIPKB-RYYOIEMHSA-N |
O=P(O)(O)OC1CCC(O)C(COC2OC(CO)C(OP(=O)(O )O)C(O)C2NC(=O)CCCCCCCCCCCCC)O1; CCCCCCC CCCCCCC(=O)N[CH]1[CH](O)[CH](O[P](O)(O)= O)[CH](CO)O[CH]1OC[CH]2O[CH](CC[CH]2O)O[ P](O)(O)=O; CCCCCCCCCCCCCC(=O)N[C@H]1[C@ @H](O)[C@H](O[P](O)(O)=O)[C@H](CO)O[C@H] 1OC[C@H]2O[C@H](CC[C@H]2O)O[P](O)(O)=O; CCCCCCCCCCCCCC(=O)NC1C(C(C(OC1OCC2C(CCC( O2)OP(=O)(O)O)O)CO)OP(=O)(O)O)O; CCCCCCC CCCCCCC(=O)N[C@H]1[C@H]([C@@H]([C@@H](O[ C@H]1OC[C@@H]2[C@@H](CC[C@@H](O2)OP(=O)( O)O)O)CO)OP(=O)(O)O)O |
2,3-dideoxy-6-O-[2-deoxy-4-O-phosphono-2-(tetradecanoylamino)-alpha-L-gulopyranosyl]-1-O-phosphono-beta-D-threo-hexopyranose |
| 30468 | K34 ZINC000061844368 |
20 | C5 H4 N4 S | InChI=1S/C5H4N4S/c1-2-10- 5(6-1)4-7-3-8-9-4/h1-3H,( H,7,8,9); WFEGFRJBAYCOHP-UHFFFAOYSA-N |
c1csc(n1)c2[nH]ncn2; n1c(ncn1)c2nccs2; [ nH]1ncnc1c2sccn2 |
5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole |
| 30469 | K35 | 5 | C12 H23 N O6 | InChI=1S/C12H23NO6/c1-2-3 -4-7(15)13-8-6(5-14)9(16) 11(18)12(19)10(8)17/h6,8- 12,14,16-19H,2-5H2,1H3,(H ,13,15)/t6-,8+,9+,10-,11- ,12-/m0/s1; MGAGNOFUGFVZSZ-MIKCJTPRSA-N |
CCCCC(=O)NC1C(C(C(C(C1O)O)O)O)CO; CCCCC( =O)N[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH ]1CO; CCCCC(=O)N[C@H]1[C@H](O)[C@H](O)[C @@H](O)[C@H](O)[C@H]1CO; CCCCC(=O)N[C@@H ]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O) O)CO |
~{N}-[(1~{R},2~{R},3~{R},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]pentanamide |
| 30470 | K36 | 47 | C21 H31 N3 O8 S | InChI=1S/C21H31N3O8S/c1-1 3(2)10-16(24-21(28)32-12- 14-6-4-3-5-7-14)19(26)23- 17(20(27)33(29,30)31)11-1 5-8-9-22-18(15)25/h3-7,13 ,15-17,20,27H,8-12H2,1-2H 3,(H,22,25)(H,23,26)(H,24 ,28)(H,29,30,31)/t15-,16- ,17-,20?/m0/s1; BSPZFJDYQHDZNR-HTCLRFROSA-N |
O=C(OCc1ccccc1)NC(C(=O)NC(CC2C(=O)NCC2)C (O)S(=O)(=O)O)CC(C)C; CC(C)C[C@H](NC(=O) OCc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O) [C@@H](O)[S](O)(=O)=O; CC(C)C[CH](NC(=O) OCc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=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)N C(=O)OCc2ccccc2; CC(C)CC(C(=O)NC(CC1CCNC 1=O)C(O)S(=O)(=O)O)NC(=O)OCc2ccccc2 |
(1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid; GC376 |
| 30471 | K37 CHEMBL222476 DB04720 ZINC000012504480 |
2 | C8 H4 Br4 N2 S | InChI=1S/C8H4Br4N2S/c1-15 -8-13-6-4(11)2(9)3(10)5(1 2)7(6)14-8/h1H3,(H,13,14); ZIGJZZDDPXRGTL-UHFFFAOYSA-N |
Brc2c1nc(SC)nc1c(Br)c(Br)c2Br; CSc1[nH]c 2c(Br)c(Br)c(Br)c(Br)c2n1; CSc1[nH]c2c(n 1)c(c(c(c2Br)Br)Br)Br |
4,5,6,7-TETRABROMO-2-(METHYLSULFANYL)-1H-BENZIMIDAZOLE; S-METHYL-4,5,6,7-TETRABROMO-BENZIMIDAZOLE |
| 30472 | K38 CHEMBL5080064 |
1 | C23 H27 N11 O7 | InChI=1S/C23H27N11O7/c24- 18-12-20(29-6-27-18)33(8- 31-12)22-16(38)14(36)9(40 -22)4-26-3-1-2-11-32-13-1 9(25)28-7-30-21(13)34(11) 23-17(39)15(37)10(5-35)41 -23/h6-10,14-17,22-23,26, 35-39H,3-5H2,(H2,24,27,29 )(H2,25,28,30)/t9-,10-,14 -,15-,16-,17-,22-,23-/m1/ s1; CGSYXPCXDPYUKS-MKWZPUSRSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CNCC#Cc4nc5c( N)ncnc5n4[CH]6O[CH](CO)[CH](O)[CH]6O)[CH ](O)[CH]3O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3 )CNCC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CO)O)O)N )O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN CC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@ @H](O)[C@H]6O)[C@@H](O)[C@H]3O; c1nc(c2c (n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C NCC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H]([ C@H](O6)CO)O)O)N)O)O)N |
(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynylamino]methyl]oxolane-3,4-diol |
| 30473 | K39 | 0 | C13 H20 N5 O8 P S | InChI=1S/C13H20N5O8PS/c1- 23-2-3-24-9-8(19)6(4-25-2 7(21,22)28)26-12(9)18-5-1 5-7-10(18)16-13(14)17-11( 7)20/h5-6,8-9,12,19H,2-4H 2,1H3,(H2,21,22,28)(H3,14 ,16,17,20)/t6-,8-,9-,12-/ m1/s1; QOLXKMFPGMBQJQ-WOUKDFQISA-N |
COCCOC1C(C(OC1n2cnc3c2N=C(NC3=O)N)COP(=S )(O)O)O; COCCO[C@@H]1[C@@H]([C@H](O[C@H] 1n2cnc3c2N=C(NC3=O)N)COP(=S)(O)O)O; COCC O[CH]1[CH](O)[CH](CO[P](O)(O)=S)O[CH]1n2 cnc3C(=O)NC(=Nc23)N; COCCO[C@@H]1[C@H](O )[C@@H](CO[P](O)(O)=S)O[C@H]1n2cnc3C(=O) NC(=Nc23)N |
2'-methoxyethyl-guanosine-5'-thiophosphate; 2-azanyl-9-[(2R,3R,4R,5R)-5-[bis(oxidanyl)phosphinothioyloxymethyl]-3-(2-methoxyethoxy)-4-oxidanyl-oxolan-2-yl]-1H-purin-6-one |
| 30474 | K3A ZINC000012539065 |
4 | C6 H9 N3 O | InChI=1S/C6H9N3O/c1-4-3-6 (9-8-4)7-5(2)10/h3H,1-2H3 ,(H2,7,8,9,10); LUFRABHJXNJTNZ-UHFFFAOYSA-N |
CC(=O)Nc1cc(C)[nH]n1; n1nc(NC(C)=O)cc1C; Cc1cc(n[nH]1)NC(=O)C |
N-(5-methyl-1H-pyrazol-3-yl)acetamide |
| 30475 | K3B | 1 | C18 H18 N10 O4 | InChI=1S/C18H18N10O4/c19- 14-10-16(23-5-21-14)27-9( 26-10)2-1-3-31-4-8-12(29) 13(30)18(32-8)28-7-25-11- 15(20)22-6-24-17(11)28/h5 -8,12-13,18,29-30H,3-4H2, (H2,20,22,24)(H3,19,21,23 ,26,27)/t8-,12-,13-,18-/m 1/s1; BVXWUAMSMQSLCT-IKGPEZKQSA-N |
c1nc(c2c(n1)[nH]c(n2)C#CCOCC3C(C(C(O3)n4 cnc5c4ncnc5N)O)O)N; Nc1ncnc2n(cnc12)[CH] 3O[CH](COCC#Cc4[nH]c5ncnc(N)c5n4)[CH](O) [CH]3O; c1nc(c2c(n1)[nH]c(n2)C#CCOC[C@@H ]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O )O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC #Cc4[nH]c5ncnc(N)c5n4)[C@@H](O)[C@H]3O |
(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[3-(6-azanyl-9~{H}-purin-8-yl)prop-2-ynoxymethyl]oxolane-3,4-diol |
| 30476 | K3C CHEMBL274117 ZINC000000155902 |
2 | C12 H8 O2 | InChI=1S/C12H8O2/c13-10-6 -7-12(14)11(8-10)9-4-2-1- 3-5-9/h1-8H; RLQZIECDMISZHS-UHFFFAOYSA-N |
c1ccc(cc1)C2=CC(=O)C=CC2=O; O=C1C=CC(=O) C(=C1)c2ccccc2 |
2-phenylcyclohexa-2,5-diene-1,4-dione |
| 30477 | K3D ZINC000000334965 |
8 | C9 H17 N3 O2 | InChI=1S/C9H17N3O2/c1-3-1 0-9(14)12-6-4-11(5-7-12)8 (2)13/h3-7H2,1-2H3,(H,10, 14); DXJHUMXFQJQTMZ-UHFFFAOYSA-N |
N1(CCN(CC1)C(=O)C)C(NCC)=O; CCNC(=O)N1CC N(CC1)C(C)=O; CCNC(=O)N1CCN(CC1)C(=O)C |
4-acetyl-N-ethylpiperazine-1-carboxamide |
| 30478 | K3E | 1 | C23 H27 N11 O7 | InChI=1S/C23H27N11O7/c24- 4-9-14(35)17(38)23(40-9)3 4-11(32-13-19(26)28-7-30- 21(13)34)2-1-3-39-5-10-15 (36)16(37)22(41-10)33-8-3 1-12-18(25)27-6-29-20(12) 33/h6-10,14-17,22-23,35-3 8H,3-5,24H2,(H2,25,27,29) (H2,26,28,30)/t9-,10-,14- ,15-,16-,17-,22-,23-/m1/s 1; NNTKMVAYMCZJCQ-MKWZPUSRSA-N |
NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c (N)ncnc23)C#CCOC[C@H]4O[C@H]([C@H](O)[C@ @H]4O)n5cnc6c(N)ncnc56; c1nc(c2c(n1)n(cn 2)C3C(C(C(O3)COCC#Cc4nc5c(ncnc5n4C6C(C(C (O6)CN)O)O)N)O)O)N; c1nc(c2c(n1)n(cn2)[C @H]3[C@@H]([C@@H]([C@H](O3)COCC#Cc4nc5c( ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CN)O )O)N)O)O)N; NC[CH]1O[CH]([CH](O)[CH]1O)n 2c(nc3c(N)ncnc23)C#CCOC[CH]4O[CH]([CH](O )[CH]4O)n5cnc6c(N)ncnc56 |
(2~{R},3~{S},4~{R},5~{R})-2-(aminomethyl)-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]oxolane-3,4-diol |
| 30479 | K3F CHEMBL1779658 ZINC000006444718 |
4 | C18 H14 Cl N5 O | InChI=1S/C18H14ClN5O/c1-2 4-16(13(19)10-20-24)18(25 )21-12-7-8-14-15(9-12)23- 17(22-14)11-5-3-2-4-6-11/ h2-10H,1H3,(H,21,25)(H,22 ,23); JRYUEVSLSDUBAD-UHFFFAOYSA-N |
Cn1ncc(Cl)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4cc ccc4; Cn1c(c(cn1)Cl)C(=O)Nc2ccc3c(c2)nc( [nH]3)c4ccccc4; O=C(Nc1ccc2[NH]c(nc2c1)c 1ccccc1)c1c(Cl)cnn1C |
4-chloro-1-methyl-N-(2-phenyl-1H-benzimidazol-5-yl)-1H-pyrazole-5-carboxamide |
| 30480 | K3G | 0 | Mo12 O40 P | InChI=1S/12Mo.HO4P.12H2O. 24O/c;;;;;;;;;;;;1-5(2,3) 4;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;/h;;;;;;;;;;; ;5H;12*1H2;;;;;;;;;;;;;;; ;;;;;;;;;/q8*+1;4*+2;-4;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;/p-12; STLJVKBKUFJRJR-UHFFFAOYSA-B |
O=[Mo]123O[Mo]45(=O)O[Mo]6(=O)(O1)O[Mo]7 8(=O)O[Mo]9%10(=O)(O[P+]%11%12O[Mo]%13%1 4(=O)(O2)O[Mo](=O)(O3)(O[Mo]%15(=O)(O[Mo ]%16(=O)(O[Mo](=O)(O4)(O%13)O[Mo](=O)(O% 11)(O5)(O7)O[Mo](=O)(O%12)(O%16)(O%15)O8 )O%14)O9)O%10)O6; O=[Mo]123O[Mo]45(=O)O[ Mo]6(=O)(O1)O[Mo]78(=O)O[Mo]91(=O)(O6)O[ P+]6%10O[Mo]%11%12(=O)(O2)O[Mo](=O)(O3)( O9)O[Mo]2(=O)(O1)O[Mo]1(=O)(O%11)O[Mo](= O)(O4)(O%12)O[Mo](=O)(O6)(O5)(O7)O[Mo](= O)(O%10)(O2)(O1)O8 |
Phosphomolybdate keggin |
| 30481 | K3H | 1 | C24 H29 N11 O7 | InChI=1S/C24H29N11O7/c1-3 3(5-10-15(37)17(39)23(41- 10)34-9-31-13-19(25)27-7- 29-21(13)34)4-2-3-12-32-1 4-20(26)28-8-30-22(14)35( 12)24-18(40)16(38)11(6-36 )42-24/h7-11,15-18,23-24, 36-40H,4-6H2,1H3,(H2,25,2 7,29)(H2,26,28,30)/t10-,1 1-,15-,16-,17-,18-,23-,24 -/m1/s1; OPWBYPZWGGCZGG-KRSQEUQLSA-N |
CN(CC#Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H] ([C@H](O3)CO)O)O)N)C[C@@H]4[C@H]([C@H]([ C@@H](O4)n5cnc6c5ncnc6N)O)O; CN(CC#Cc1nc 2c(N)ncnc2n1[CH]3O[CH](CO)[CH](O)[CH]3O) C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc 56; CN(CC#Cc1nc2c(ncnc2n1C3C(C(C(O3)CO)O )O)N)CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O; CN( CC#Cc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO)[C@ @H](O)[C@H]3O)C[C@H]4O[C@H]([C@H](O)[C@@ H]4O)n5cnc6c(N)ncnc56 |
(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-methyl-amino]methyl]oxolane-3,4-diol |
| 30482 | K3I | 6 | C40 H56 O2 | InChI=1S/C40H56O2/c1-29(1 7-13-19-31(3)21-23-37-33( 5)25-35(41)27-39(37,7)8)1 5-11-12-16-30(2)18-14-20- 32(4)22-24-38-34(6)26-36( 42)28-40(38,9)10/h11-24,3 5-36,41-42H,25-28H2,1-10H 3/b12-11?,17-13+,18-14?,2 3-21+,24-22?,29-15+,30-16 ?,31-19+,32-20?/t35-,36?/ m0/s1; JKQXZKUSFCKOGQ-VSRJLPPESA-N |
CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC= C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C; CC1=C(C(C[C@H](C1)O)(C)C)/C=C/C(=C/C=C/ C(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C )O)C)C)/C; CC(=CC=CC=C(C)C=CC=C(C)C=CC1= C(C)CC(O)CC1(C)C)C=CC=C(C)C=CC2=C(C)C[CH ](O)CC2(C)C; CC(=C/C=CC=C(C)C=CC=C(C)C=C C1=C(C)CC(O)CC1(C)C)\C=C\C=C(C)\C=C\C2=C (C)C[C@H](O)CC2(C)C |
Zeaxanthin; zeaxanthin |
| 30483 | K3J ZINC000041045017 |
10 | C7 H11 N3 | InChI=1S/C7H11N3/c1-3-8-7 -5-4-6(2)9-10-7/h4-5H,3H2 ,1-2H3,(H,8,10); RNOJUWVVUNEZSV-UHFFFAOYSA-N |
n1nc(NCC)ccc1C; CCNc1ccc(C)nn1; CCNc1ccc (nn1)C |
N-ethyl-6-methylpyridazin-3-amine |
| 30484 | K3K CHEMBL5084513 |
1 | C23 H26 N10 O8 | InChI=1S/C23H26N10O8/c24- 18-12-20(28-6-26-18)32(8- 30-12)22-16(37)15(36)10(4 1-22)5-39-3-1-2-11-31-13- 19(25)27-7-29-21(13)33(11 )23-17(38)14(35)9(4-34)40 -23/h6-10,14-17,22-23,34- 38H,3-5H2,(H2,24,26,28)(H 2,25,27,29)/t9-,10-,14-,1 5-,16-,17-,22-,23-/m1/s1; DDNDMZZNOIOKKS-MKWZPUSRSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)COCC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]( [C@@H]([C@H](O6)CO)O)O)N)O)O)N; Nc1ncnc2 n(cnc12)[CH]3O[CH](COCC#Cc4nc5c(N)ncnc5n 4[CH]6O[CH](CO)[CH](O)[CH]6O)[CH](O)[CH] 3O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COCC#Cc 4nc5c(ncnc5n4C6C(C(C(O6)CO)O)O)N)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#Cc4nc 5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O)[C @H]6O)[C@@H](O)[C@H]3O |
(2~{R},3~{R},4~{S},5~{R})-2-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol |
| 30485 | K3L | 24 | C35 H32 F2 N6 O6 S | InChI=1S/C35H32F2N6O6S/c1 -49-27-10-8-26(9-11-27)43 -34(40-30-5-3-2-4-29(30)3 5(43)46)31(18-22-16-23(36 )19-24(37)17-22)39-32(44) 20-41-14-15-42(21-33(41)4 5)50(47,48)28-12-6-25(38) 7-13-28/h2-13,16-17,19,31 H,14-15,18,20-21,38H2,1H3 ,(H,39,44)/t31-/m1/s1; FITQNIJOJSIEEB-WJOKGBTCSA-N |
COc1ccc(cc1)N2C(=O)c3ccccc3N=C2C(Cc4cc(c c(c4)F)F)NC(=O)CN5CCN(CC5=O)S(=O)(=O)c6c cc(cc6)N; COc1ccc(cc1)N2C(=O)c3ccccc3N=C 2[C@H](Cc4cc(F)cc(F)c4)NC(=O)CN5CCN(CC5= O)[S](=O)(=O)c6ccc(N)cc6; COc1ccc(cc1)N2 C(=O)c3ccccc3N=C2[CH](Cc4cc(F)cc(F)c4)NC (=O)CN5CCN(CC5=O)[S](=O)(=O)c6ccc(N)cc6; COc1ccc(cc1)N2C(=O)c3ccccc3N=C2[C@H](Cc 4cc(cc(c4)F)F)NC(=O)CN5CCN(CC5=O)S(=O)(= O)c6ccc(cc6)N; O=S(=O)(c1ccc(N)cc1)N1CC( =O)N(CC(=O)NC(Cc2cc(F)cc(F)c2)C2=Nc3cccc c3C(=O)N2c2ccc(OC)cc2)CC1 |
2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-{(1R)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}acetamide |
| 30486 | K3M ZINC000039712976 |
1 | C8 H8 F N O | InChI=1S/C8H8FNO/c1-5-2-3 -6(8(10)11)7(9)4-5/h2-4H, 1H3,(H2,10,11); PLKJXPACQBBJDC-UHFFFAOYSA-N |
Cc1ccc(c(c1)F)C(=O)N; Cc1ccc(C(N)=O)c(F) c1; c1(C(=O)N)ccc(cc1F)C |
2-fluoro-4-methylbenzamide |
| 30487 | K3N | 2 | C29 H39 N3 O3 | InChI=1S/C29H39N3O3/c1-3- 4-19-30-27(33)18-16-21-20 -22(15-17-26(21)35-2)28-2 4-13-9-10-14-25(24)29(34) 32(31-28)23-11-7-5-6-8-12 -23/h15,17,20,23-25H,3-14 ,19H2,1-2H3,(H,30,33)/t24 -,25+/m0/s1; QLHBWGPAEHWNOH-LOSJGSFVSA-N |
CCCCNC(=O)C#Cc1cc(ccc1OC)C2=NN(C3CCCCCC3 )C(=O)[C@@H]4CCCC[C@H]24; CCCCNC(=O)C#Cc 1cc(ccc1OC)C2=NN(C(=O)C3C2CCCC3)C4CCCCCC 4; CCCCNC(=O)C#Cc1cc(ccc1OC)C2=NN(C3CCCC CC3)C(=O)[CH]4CCCC[CH]24; CCCCNC(=O)C#Cc 1cc(ccc1OC)C2=NN(C(=O)[C@H]3[C@@H]2CCCC3 )C4CCCCCC4 |
3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-butyl-prop-2-ynamide |
| 30488 | K3O | 4 | C15 H14 F3 N5 | InChI=1S/C15H14F3N5/c1-2- 20-12-11-10(7-21-13(11)23 -14(19)22-12)8-4-3-5-9(6- 8)15(16,17)18/h3-7H,2H2,1 H3,(H4,19,20,21,22,23); KYUVULCVGJSWCR-UHFFFAOYSA-N |
CCNc1nc(N)nc2[nH]cc(c3cccc(c3)C(F)(F)F)c 12; FC(F)(F)c1cccc(c1)c1c[NH]c2nc(N)nc(N CC)c21; CCNc1c2c(c[nH]c2nc(n1)N)c3cccc(c 3)C(F)(F)F |
N~4~-ethyl-5-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine |
| 30489 | K3P ZINC000225712801 |
8 | C8 H7 Cl N4 O | InChI=1S/C8H7ClN4O/c1-13- 4-6(2-12-13)14-8-7(9)3-10 -5-11-8/h2-5H,1H3; JGBBXYYBQPDVEM-UHFFFAOYSA-N |
Cn1cc(cn1)Oc2c(cncn2)Cl; Cn1cc(Oc2ncncc2 Cl)cn1; n1c(c(cnc1)Cl)Oc2cnn(C)c2 |
5-chloro-4-[(1-methyl-1H-pyrazol-4-yl)oxy]pyrimidine |
| 30490 | K3Q ZINC000064633780 |
11 | C8 H16 O6 | InChI=1S/C8H16O6/c1-12-3- 4-5(9)7(13-2)6(10)8(11)14 -4/h4-11H,3H2,1-2H3/t4-,5 -,6-,7+,8-/m1/s1; HXTJYTSBXOATMS-UIAUGNHASA-N |
COC[CH]1O[CH](O)[CH](O)[CH](OC)[CH]1O; C OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O) O)OC)O; COCC1C(C(C(C(O1)O)O)OC)O; COC[C@ H]1O[C@@H](O)[C@H](O)[C@@H](OC)[C@@H]1O |
3,6-O-dimethyl-D-glucose |
| 30491 | K3R CHEMBL5314917 DB18087 |
5 | C29 H32 N8 O | InChI=1S/C29H32N8O/c1-35- 20-24(18-34-35)23-7-5-22( 6-8-23)17-30-28-16-26(32- 21-33-28)27-19-31-29-15-2 5(9-13-37(27)29)38-14-4-1 2-36-10-2-3-11-36/h5-9,13 ,15-16,18-21H,2-4,10-12,1 4,17H2,1H3,(H,30,32,33); LVMAULGVWBINFP-UHFFFAOYSA-N |
Cn1cc(cn1)c2ccc(cc2)CNc3cc(ncn3)c4cnc5n4 ccc(c5)OCCCN6CCCC6; Cn1cc(cn1)c2ccc(CNc3 cc(ncn3)c4cnc5cc(OCCCN6CCCC6)ccn45)cc2 |
~{N}-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-(3-pyrrolidin-1-ylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine; [4-(1-Methyl-1H-pyrazol-4-yl)-benzyl]-{6-[7-(3-pyrrolidin-1-yl-propoxy)-imidazo[1,2-a]pyridin-3-yl]-pyrimidin-4-yl}-amine |
| 30492 | K3S ZINC000054858339 |
2 | C6 H12 N4 | InChI=1S/C6H12N4/c1-3-7-4 -6-5-10(2)9-8-6/h5,7H,3-4 H2,1-2H3; LOLVREZTZUWBEQ-UHFFFAOYSA-N |
n1(nnc(c1)CNCC)C; CCNCc1cn(nn1)C; CCNCc1 cn(C)nn1 |
N-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]ethanamine |
| 30493 | K3T CHEMBL1527187 ZINC000003270391 |
1 | C12 H8 Cl F N2 O S2 | InChI=1S/C12H8ClFN2OS2/c1 3-9-7-2-1-6(14)5-8(7)19-1 0(9)11(17)16-12-15-3-4-18 -12/h1-2,5H,3-4H2,(H,15,1 6,17); WIYIHXHWMONCNB-UHFFFAOYSA-N |
c1cc2c(cc1F)sc(c2Cl)C(=O)NC3=NCCS3; Fc1c cc2c(Cl)c(sc2c1)C(=O)NC3=NCCS3 |
3-chloranyl-~{N}-(4,5-dihydro-1,3-thiazol-2-yl)-6-fluoranyl-1-benzothiophene-2-carboxamide |
| 30494 | K3U | 7 | C19 H17 F3 O2 S | InChI=1S/C19H17F3O2S/c20- 19(21,22)12-16(11-14-7-3- 1-4-8-14)18(24)25-13-17(2 3)15-9-5-2-6-10-15/h1-10, 16H,11-13H2/t16-/m1/s1; CADIQQIULRUWPM-MRXNPFEDSA-N |
c1ccc(cc1)C[C@H](CC(F)(F)F)C(=O)SCC(=O)c 2ccccc2; O=C(c1ccccc1)CSC(=O)C(Cc2ccccc2 )CC(F)(F)F; c1ccc(cc1)CC(CC(F)(F)F)C(=O) SCC(=O)c2ccccc2; FC(F)(F)C[CH](Cc1ccccc1 )C(=O)SCC(=O)c2ccccc2; FC(F)(F)C[C@@H](C c1ccccc1)C(=O)SCC(=O)c2ccccc2 |
S-(2-oxo-2-phenylethyl) (2R)-2-benzyl-4,4,4-trifluorobutanethioate |
| 30495 | K3V CHEMBL1498994 ZINC000017877630 |
6 | C10 H10 N2 O3 | InChI=1S/C10H10N2O3/c1-14 -7-4-3-6-5-11-12-10(13)8( 6)9(7)15-2/h3-5H,1-2H3,(H ,12,13); RMKSXDYWMIAVBW-UHFFFAOYSA-N |
COc1ccc2c(c1OC)C(=O)NN=C2; N1N=Cc2c(C1=O )c(c(OC)cc2)OC; COc1ccc2C=NNC(=O)c2c1OC |
7,8-dimethoxyphthalazin-1(2H)-one |
| 30496 | K3W CHEMBL4453045 |
2 | C28 H29 N3 O4 | InChI=1S/C28H29N3O4/c1-18 (2)31-28(33)24-11-6-5-10- 23(24)27(30-31)20-12-14-2 5(35-4)19(16-20)13-15-26( 32)29-21-8-7-9-22(17-21)3 4-3/h5-9,12,14,16-18,23-2 4H,10-11H2,1-4H3,(H,29,32 )/t23-,24+/m0/s1; FLXJAXHKQHLPKX-BJKOFHAPSA-N |
CC(C)N1C(=O)[C@@H]2CC=CC[C@@H]2C(=N1)c3c cc(c(c3)C#CC(=O)Nc4cccc(c4)OC)OC; COc1cc cc(NC(=O)C#Cc2cc(ccc2OC)C3=NN(C(C)C)C(=O )[C@@H]4CC=CC[C@H]34)c1; COc1cccc(NC(=O) C#Cc2cc(ccc2OC)C3=NN(C(C)C)C(=O)[CH]4CC= CC[CH]34)c1; CC(C)N1C(=O)C2CC=CCC2C(=N1) c3ccc(c(c3)C#CC(=O)Nc4cccc(c4)OC)OC |
3-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(3-methoxyphenyl)prop-2-ynamide |
| 30497 | K3X CHEMBL5759528 |
1 | C29 H28 F N5 O | InChI=1S/C29H28FN5O/c1-19 -28(32-27-16-22(12-14-34( 19)27)29(36)33-13-4-6-24( 31)18-33)26-15-21-5-2-3-7 -25(21)35(26)17-20-8-10-2 3(30)11-9-20/h2-3,5,7-12, 14-16,24H,4,6,13,17-18,31 H2,1H3/t24-/m1/s1; DUVCPNSLXBKGOK-XMMPIXPASA-N |
Cc1c(nc2n1ccc(c2)C(=O)N3CCCC(C3)N)c4cc5c cccc5n4Cc6ccc(cc6)F; Cc1c(nc2n1ccc(c2)C( =O)N3CCC[C@H](C3)N)c4cc5ccccc5n4Cc6ccc(c c6)F; Cc1n2ccc(cc2nc1c3cc4ccccc4n3Cc5ccc (F)cc5)C(=O)N6CCC[CH](N)C6; Cc1n2ccc(cc2 nc1c3cc4ccccc4n3Cc5ccc(F)cc5)C(=O)N6CCC[ C@@H](N)C6 |
[(3~{R})-3-azanylpiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-3-methyl-imidazo[1,2-a]pyridin-7-yl]methanone |
| 30498 | K3Y ZINC000170087587 |
3 | C10 H16 N4 O | InChI=1S/C10H16N4O/c1-14- 6-8(10(11)15)9(13-14)7-3- 2-4-12-5-7/h6-7,12H,2-5H2 ,1H3,(H2,11,15)/t7-/m1/s1; PVGLDQISVNLVSL-SSDOTTSWSA-N |
Cn1cc(C(N)=O)c(n1)[CH]2CCCNC2; Cn1cc(c(n 1)[C@@H]2CCCNC2)C(=O)N; Cn1cc(c(n1)C2CCC NC2)C(=O)N; Cn1cc(C(N)=O)c(n1)[C@@H]2CCC NC2; NC(=O)c2c(C1CCCNC1)nn(C)c2 |
1-methyl-3-[(3R)-piperidin-3-yl]-1H-pyrazole-4-carboxamide |
| 30499 | K3Z CHEMBL95770 ZINC000000077999 |
2 | C10 H10 O3 | InChI=1S/C10H10O3/c1-13-9 -5-2-8(3-6-9)4-7-10(11)12 /h2-7H,1H3,(H,11,12)/b7-4 +; AFDXODALSZRGIH-QPJJXVBHSA-N |
COc1ccc(cc1)C=CC(=O)O; COc1ccc(cc1)/C=C/ C(=O)O; COc1ccc(/C=C/C(O)=O)cc1; COc1ccc (C=CC(O)=O)cc1 |
(E)-3-(4-methoxyphenyl)acrylic acid |
| 30500 | K40 CHEMBL1345945 ZINC000000077281 |
4 | C11 H8 Cl2 N2 O | InChI=1S/C11H8Cl2N2O/c12- 6-1-2-7(13)10-8(6)5-3-4-1 4-11(16)9(5)15-10/h1-2,15 H,3-4H2,(H,14,16); VJUGVVOGVWAGRV-UHFFFAOYSA-N |
O=C1NCCc2c1[NH]c1c(Cl)ccc(Cl)c12; Clc1cc c(Cl)c2c3CCNC(=O)c3[nH]c12; c1cc(c2c(c1C l)c3c([nH]2)C(=O)NCC3)Cl |
5,8-dichloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-one |
| 30501 | K41 CHEMBL1352374 ZINC000000526080 |
6 | C6 H11 N5 O | InChI=1S/C6H11N5O/c1-4(2) 5(12)7-6-8-10-11(3)9-6/h4 H,1-3H3,(H,7,9,12); MJNGPLNGGSOMFS-UHFFFAOYSA-N |
n1nn(C)nc1NC(=O)C(C)C; CC(C)C(=O)Nc1nnn( n1)C; CC(C)C(=O)Nc1nnn(C)n1 |
2-methyl-N-(2-methyl-2H-tetrazol-5-yl)propanamide |
| 30502 | K42 ZINC000033506784 |
0 | C8 H11 N O2 | InChI=1S/C8H11NO2/c9-5-6- 11-8-3-1-7(10)2-4-8/h1-4, 10H,5-6,9H2; QSDOKFGRSJQNMX-UHFFFAOYSA-N |
c1cc(ccc1O)OCCN; NCCOc1ccc(O)cc1 | 4-(2-azanylethoxy)phenol |
| 30503 | K43 | 2 | C22 H26 F2 N10 O8 P2 | InChI=1S/C22H26F2N10O8P2/ c23-13-11(33-7-31-15-19(2 5)27-5-29-21(15)33)1-9-3- 39-43(35,36)42-18-10(4-40 -44(37,38)41-17(9)13)2-12 (14(18)24)34-8-32-16-20(2 6)28-6-30-22(16)34/h5-14, 17-18H,1-4H2,(H,35,36)(H, 37,38)(H2,25,27,29)(H2,26 ,28,30)/t9-,10-,11-,12-,1 3+,14+,17-,18-/m1/s1; WIKMGYCWQYAWTF-SSMVINTDSA-N |
Nc1ncnc2n(cnc12)[C@@H]3C[C@@H]4CO[P](O)( =O)O[C@H]5[C@@H](F)[C@@H](C[C@@H]5CO[P]( O)(=O)O[C@H]4[C@H]3F)n6cnc7c(N)ncnc67; c 1nc(c2c(n1)n(cn2)C3CC4COP(=O)(OC5C(CC(C5 F)n6cnc7c6ncnc7N)COP(=O)(OC4C3F)O)O)N; N c1ncnc2n(cnc12)[CH]3C[CH]4CO[P](O)(=O)O[ CH]5[CH](F)[CH](C[CH]5CO[P](O)(=O)O[CH]4 [CH]3F)n6cnc7c(N)ncnc67; c1nc(c2c(n1)n(c n2)[C@@H]3C[C@@H]4COP(=O)(O[C@@H]5[C@H]( C[C@H]([C@@H]5F)n6cnc7c6ncnc7N)COP(=O)(O [C@H]4[C@H]3F)O)O)N |
9-[(1~{R},6~{R},8~{R},9~{S},10~{R},15~{R},17~{R},18~{S})-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,11,13-tetraoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]purin-6-amine; 3',3'-c-di-(2'F,2'dAMP) |
| 30504 | K44 DB04721 ZINC000012504481 |
1 | C10 H7 Br4 N3 | InChI=1S/C10H7Br4N3/c1-16 -2-3-17-9-7(14)5(12)4(11) 6(13)8(9)15-10(16)17/h2-3 H2,1H3; QHCZROILDUNGRT-UHFFFAOYSA-N |
Brc1c2nc3n(c2c(Br)c(Br)c1Br)CCN3C; C[N@@ ]1CCn2c1nc3c2c(c(c(c3Br)Br)Br)Br; CN1CCn 2c1nc3c(Br)c(Br)c(Br)c(Br)c23; CN1CCn2c1 nc3c2c(c(c(c3Br)Br)Br)Br |
5,6,7,8-TETRABROMO-1-METHYL-2,3-DIHYDRO-1H-IMIDAZO[1,2-A]BENZIMIDAZOLE; N1,N2-ETHYLENE-2-METHYLAMINO-4,5,6,7-TETRABROMO-BENZIMIDAZOLE |
| 30505 | K45 CHEMBL4159634 |
1 | C19 H23 N3 O3 S | InChI=1S/C19H23N3O3S/c1-2 1-11-12-22(14-17(21)13-15 -5-3-2-4-6-15)19(23)16-7- 9-18(10-8-16)26(20,24)25/ h2-10,17H,11-14H2,1H3,(H2 ,20,24,25)/t17-/m0/s1; NNDPMPAUZZKJMK-KRWDZBQOSA-N |
CN1CCN(C[C@@H]1Cc2ccccc2)C(=O)c3ccc(cc3) [S](N)(=O)=O; CN1CCN(C[CH]1Cc2ccccc2)C(= O)c3ccc(cc3)[S](N)(=O)=O; CN1CCN(C[C@@H] 1Cc2ccccc2)C(=O)c3ccc(cc3)S(=O)(=O)N; CN 1CCN(CC1Cc2ccccc2)C(=O)c3ccc(cc3)S(=O)(= O)N |
4-[(3~{S})-4-methyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide |
| 30506 | K46 | 2 | C19 H20 F3 N3 O | InChI=1S/C19H20F3N3O/c1-2 -18(26)24-13-10-15-16(23) 4-3-5-17(15)25(11-13)14-8 -6-12(7-9-14)19(20,21)22/ h3-9,13H,2,10-11,23H2,1H3 ,(H,24,26)/t13-/m0/s1; KKYHBVQKPCAEAI-ZDUSSCGKSA-N |
CCC(=O)NC1Cc2c(cccc2N(C1)c3ccc(cc3)C(F)( F)F)N; CCC(=O)N[C@H]1Cc2c(cccc2N(C1)c3cc c(cc3)C(F)(F)F)N; CCC(=O)N[C@@H]1CN(c2cc c(cc2)C(F)(F)F)c3cccc(N)c3C1; CCC(=O)N[C H]1CN(c2ccc(cc2)C(F)(F)F)c3cccc(N)c3C1 |
~{N}-[(3~{S})-5-azanyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2~{H}-quinolin-3-yl]propanamide |
| 30507 | K47 CHEMBL4570812 |
2 | C22 H29 N7 O3 | InChI=1S/C22H29N7O3/c1-4- 29-14(2)17(11-25-29)19-26 -18-20(27(19)3)23-13-24-2 1(18)32-16-5-8-28(12-16)2 2(30)15-6-9-31-10-7-15/h1 1,13,15-16H,4-10,12H2,1-3 H3/t16-/m0/s1; FHKPLLOSJHHKNU-INIZCTEOSA-N |
CCn1c(c(cn1)c2nc3c(n2C)ncnc3OC4CCN(C4)C( =O)C5CCOCC5)C; CCn1ncc(c1C)c2nc3c(O[C@H] 4CCN(C4)C(=O)C5CCOCC5)ncnc3n2C; CCn1ncc( c1C)c2nc3c(O[CH]4CCN(C4)C(=O)C5CCOCC5)nc nc3n2C; n1(c3c(nc1c2c(C)n(nc2)CC)c(ncn3) OC5CN(C(=O)C4CCOCC4)CC5)C; CCn1c(c(cn1)c 2nc3c(n2C)ncnc3O[C@H]4CCN(C4)C(=O)C5CCOC C5)C |
[(3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidin-1-yl](oxan-4-yl)methanone |
| 30508 | K48 | 2 | C11 H11 N3 S | InChI=1S/C11H11N3S/c12-10 (13)9-6-8(11(14)15-9)7-4- 2-1-3-5-7/h1-6H,14H2,(H3, 12,13); GRKPPKGSYOWFQV-UHFFFAOYSA-N |
c1ccc(cc1)c2cc(sc2N)C(=N)N; [H]/N=C(\c1c c(c(s1)N)c2ccccc2)/N; NC(=N)c1sc(N)c(c1) c2ccccc2 |
5-azanyl-4-phenyl-thiophene-2-carboximidamide |
| 30509 | K49 CHEMBL3685495 ZINC000169701708 |
4 | C23 H25 N7 O3 | InChI=1S/C23H25N7O3/c1-23 (2,33)12-27-21(31)16-7-8- 24-11-19(16)30-22(32)20-1 8(28-15-9-25-13-26-10-15) 6-5-17(29-20)14-3-4-14/h5 -11,13-14,28,33H,3-4,12H2 ,1-2H3,(H,27,31)(H,30,32); OPRLZCJBXDOIMR-UHFFFAOYSA-N |
CC(C)(CNC(=O)c1ccncc1NC(=O)c2c(ccc(n2)C3 CC3)Nc4cncnc4)O; CC(C)(O)CNC(=O)c1ccncc1 NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4; O=C(Nc1c nccc1C(=O)NCC(C)(C)O)c1nc(ccc1Nc1cncnc1) C1CC1 |
6-cyclopropyl-N-{4-[(2-hydroxy-2-methylpropyl)carbamoyl]pyridin-3-yl}-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide |
| 30510 | K4A CHEMBL4447337 |
2 | C23 H26 N10 O | InChI=1S/C23H26N10O/c1-4- 32-14(2)16(12-27-32)20-28 -18-21(30(20)3)25-13-26-2 2(18)31-10-7-15(8-11-31)3 3-17-6-5-9-24-19(17)29-23 (33)34/h5-6,9,12-13,15H,4 ,7-8,10-11H2,1-3H3,(H,24, 29,34); WRPLWRLROFHFJF-UHFFFAOYSA-N |
CCn1c(c(cn1)c2nc3c(n2C)ncnc3N4CCC(CC4)N5 c6cccnc6NC5=O)C; CCn1ncc(c1C)c2nc3c(ncnc 3n2C)N4CCC(CC4)N5C(=O)Nc6ncccc56; n1(c6c (nc1c2c(C)n(nc2)CC)c(N3CCC(CC3)N4c5c(NC4 =O)nccc5)ncn6)C |
1-{1-[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]piperidin-4-yl}-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one |
| 30511 | K4B | 1 | C17 H19 N3 O3 S | InChI=1S/C17H19N3O3S/c18- 24(22,23)16-8-6-15(7-9-16 )17(21)20-11-10-19(13-20) 12-14-4-2-1-3-5-14/h1-9H, 10-13H2,(H2,18,22,23); ZWNARYKSNTWUOM-UHFFFAOYSA-N |
N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN(C2)Cc3c cccc3; c1ccc(cc1)CN2CCN(C2)C(=O)c3ccc(cc 3)S(=O)(=O)N |
4-[3-(phenylmethyl)imidazolidin-1-yl]carbonylbenzenesulfonamide |
| 30512 | K4C | 1 | C16 H17 N5 O2 | InChI=1S/C16H17N5O2/c1-3- 5-12-13(15(22)23-4-2)14(1 1-6-8-17-9-7-11)21-16(20- 12)18-10-19-21/h6-10H,3-5 H2,1-2H3; BPLSPMYRGHFGHI-UHFFFAOYSA-N |
CCCc1c(c(n2c(n1)ncn2)c3ccncc3)C(=O)OCC; CCCc1nc2ncnn2c(c3ccncc3)c1C(=O)OCC |
ethyl 5-propyl-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate |
| 30513 | K4D CHEMBL398673 ZINC000000896543 |
1 | C17 H20 F6 N2 O3 | InChI=1S/C17H20F6N2O3/c18 -16(19,20)9-27-12-4-5-14( 28-10-17(21,22)23)13(7-12 )15(26)25-8-11-3-1-2-6-24 -11/h4-5,7,11,24H,1-3,6,8 -10H2,(H,25,26)/t11-/m1/s 1; DJBNUMBKLMJRSA-LLVKDONJSA-N |
c1cc(c(cc1OCC(F)(F)F)C(=O)NCC2CCCCN2)OCC (F)(F)F; c1cc(c(cc1OCC(F)(F)F)C(=O)NC[C@ H]2CCCCN2)OCC(F)(F)F; FC(F)(F)COc1ccc(OC C(F)(F)F)c(c1)C(=O)NC[C@H]2CCCCN2; C(c1c (ccc(c1)OCC(F)(F)F)OCC(F)(F)F)(=O)NCC2CC CCN2; FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C( =O)NC[CH]2CCCCN2 |
Flecainide; N-{[(2R)-piperidin-2-yl]methyl}-2,5-bis(2,2,2-trifluoroethoxy)benzamide |
| 30514 | K4E | 2 | C22 H25 Cl N4 O3 | InChI=1S/C22H25ClN4O3/c1- 30-20-11-6-14(23)12-18(20 )24-13-21(28)25-15-7-9-16 (10-8-15)27-19-5-3-2-4-17 (19)26-22(27)29/h2-6,11-1 2,15-16,24H,7-10,13H2,1H3 ,(H,25,28)(H,26,29)/t15-, 16-; ACLPRRFIFVCSJV-WKILWMFISA-N |
COc1ccc(cc1NCC(=O)NC2CCC(CC2)N3c4ccccc4N C3=O)Cl; COc1ccc(Cl)cc1NCC(=O)N[C@H]2CC[ C@@H](CC2)N3C(=O)Nc4ccccc34; COc1ccc(Cl) cc1NCC(=O)N[CH]2CC[CH](CC2)N3C(=O)Nc4ccc cc34; Clc1cc(c(OC)cc1)NCC(=O)NC4CCC(N3c2 ccccc2NC3=O)CC4 |
N~2~-(5-chloro-2-methoxyphenyl)-N-[trans-4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)cyclohexyl]glycinamide |
| 30515 | K4F CHEMBL2381958 ZINC000095921037 |
2 | C27 H23 N3 O3 | InChI=1S/C27H23N3O3/c1-27 (2)24(19-8-4-3-5-9-19)30( 26(32)33-27)21-15-13-20(1 4-16-21)25(31)29-22-12-6- 10-18-11-7-17-28-23(18)22 /h3-17,24H,1-2H3,(H,29,31 )/t24-/m0/s1; LUYWAGVRXKSNLL-DEOSSOPVSA-N |
CC1(C(N(C(=O)O1)c2ccc(cc2)C(=O)Nc3cccc4c 3nccc4)c5ccccc5)C; CC1([C@@H](N(C(=O)O1) c2ccc(cc2)C(=O)Nc3cccc4c3nccc4)c5ccccc5) C; CC1(C)OC(=O)N([C@H]1c2ccccc2)c3ccc(cc 3)C(=O)Nc4cccc5cccnc45; O=C(Nc2c1ncccc1c cc2)c5ccc(N4C(=O)OC(C)(C)C4c3ccccc3)cc5; CC1(C)OC(=O)N([CH]1c2ccccc2)c3ccc(cc3)C (=O)Nc4cccc5cccnc45 |
4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(quinolin-8-yl)benzamide |
| 30516 | K4G CHEMBL8463 ZINC000038146043 |
2 | C18 H31 N O4 | InChI=1S/C18H31NO4/c1-2-3 -4-5-6-7-8-9-10-11-15(20) 14-17(21)19-16-12-13-23-1 8(16)22/h16H,2-14H2,1H3,( H,19,21)/t16-/m0/s1; YQFJJDSGBAAUPW-INIZCTEOSA-N |
CCCCCCCCCCCC(=O)CC(=O)NC1CCOC1=O; CCCCCC CCCCCC(=O)CC(=O)N[CH]1CCOC1=O; C(CCCCCCC CC)CC(CC(NC1C(OCC1)=O)=O)=O; CCCCCCCCCCC C(=O)CC(=O)N[C@H]1CCOC1=O |
3-oxo-N-[(3S)-2-oxooxolan-3-yl]tetradecanamide |
| 30517 | K4H | 1 | C19 H23 N3 O3 S | InChI=1S/C19H23N3O3S/c20- 26(24,25)18-9-7-17(8-10-1 8)19(23)22-12-4-11-21(13- 14-22)15-16-5-2-1-3-6-16/ h1-3,5-10H,4,11-15H2,(H2, 20,24,25); MMCUYRALLKKMDB-UHFFFAOYSA-N |
N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCCN(CC2)Cc 3ccccc3; c1ccc(cc1)CN2CCCN(CC2)C(=O)c3cc c(cc3)S(=O)(=O)N |
4-[[4-(phenylmethyl)-1,4-diazepan-1-yl]carbonyl]benzenesulfonamide |
| 30518 | K4I ZINC000001481956 |
2 | C23 H27 F N4 O3 | InChI=1S/C23H27FN4O3/c1-1 4-17(23(30)28-9-2-3-19(29 )22(28)25-14)8-12-27-10-6 -15(7-11-27)21-18-5-4-16( 24)13-20(18)31-26-21/h4-5 ,13,15,19,29H,2-3,6-12H2, 1H3/t19-/m1/s1; PMXMIIMHBWHSKN-LJQANCHMSA-N |
CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O) N5CCC[CH](O)C5=N1; CC1=C(C(=O)N2CCC[C@H] (C2=N1)O)CCN3CCC(CC3)c4c5ccc(cc5on4)F; C C1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N 5CCC[C@@H](O)C5=N1; CC1=C(C(=O)N2CCCC(C2 =N1)O)CCN3CCC(CC3)c4c5ccc(cc5on4)F |
(9~{R})-3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-oxidanyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one |
| 30519 | K4J CHEMBL4543936 |
2 | C28 H23 B F2 N2 O6 | InChI=1S/C28H23BF2N2O6/c1 -32-27(34)25-19-11-18(14- 2-3-14)22(12-24(19)39-26( 25)15-4-7-17(30)8-5-15)33 -23(13-38-28(33)35)16-6-9 -20(29(36)37)21(31)10-16/ h4-12,14,23,36-37H,2-3,13 H2,1H3,(H,32,34)/t23-/m1/ s1; PZMMURFIDMHRSQ-HSZRJFAPSA-N |
B(c1ccc(cc1F)[C@H]2COC(=O)N2c3cc4c(cc3C5 CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)(O)O; B(c 1ccc(cc1F)C2COC(=O)N2c3cc4c(cc3C5CC5)c(c (o4)c6ccc(cc6)F)C(=O)NC)(O)O; CNC(=O)c1c (oc2cc(N3[CH](COC3=O)c4ccc(B(O)O)c(F)c4) c(cc12)C5CC5)c6ccc(F)cc6; C(c5c4c(cc(N1C (COC1=O)c2cc(F)c(cc2)B(O)O)c(C3CC3)c4)oc 5c6ccc(cc6)F)(NC)=O; CNC(=O)c1c(oc2cc(N3 [C@H](COC3=O)c4ccc(B(O)O)c(F)c4)c(cc12)C 5CC5)c6ccc(F)cc6 |
(4-{(4S)-3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl}-2-fluorophenyl)boronic acid |
| 30520 | K4K CHEMBL4566670 |
1 | C17 H18 N2 O3 S | InChI=1S/C17H18N2O3S/c20- 15(18-10-8-14-7-4-12-23-1 4)17(22)9-11-19(16(17)21) 13-5-2-1-3-6-13/h1-7,12,2 2H,8-11H2,(H,18,20)/t17-/ m0/s1; FZATYXICMFSLHR-KRWDZBQOSA-N |
c1ccc(cc1)N2CCC(C2=O)(C(=O)NCCc3cccs3)O; c1ccc(cc1)N2CC[C@@](C2=O)(C(=O)NCCc3ccc s3)O; O[C]1(CCN(C1=O)c2ccccc2)C(=O)NCCc3 sccc3; O[C@@]1(CCN(C1=O)c2ccccc2)C(=O)NC Cc3sccc3 |
(3~{S})-3-oxidanyl-2-oxidanylidene-1-phenyl-~{N}-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide |
| 30521 | K4L | 4 | C18 H16 N2 O | InChI=1S/C18H16N2O/c21-18 -16(7-6-14-4-2-1-3-5-14)1 2-17(13-20-18)15-8-10-19- 11-9-15/h1-5,8-13H,6-7H2, (H,20,21); YWGNHYQXOBLFSI-UHFFFAOYSA-N |
O=C1NC=C(C=C1CCc1ccccc1)c1ccncc1; c1ccc( cc1)CCC2=CC(=CNC2=O)c3ccncc3; O=C1NC=C(C =C1CCc2ccccc2)c3ccncc3 |
5-(2-phenylethyl)[3,4'-bipyridin]-6(1H)-one |
| 30522 | K4M CHEMBL4451904 |
2 | C27 H21 B F2 N4 O4 | InChI=1S/C27H21BF2N4O4/c1 -31-27(35)24-19-11-18(14- 2-3-14)22(12-23(19)38-25( 24)15-4-7-17(29)8-5-15)34 -26(32-13-33-34)16-6-9-20 (28(36)37)21(30)10-16/h4- 14,36-37H,2-3H2,1H3,(H,31 ,35); JILXKKKBOFQHHM-UHFFFAOYSA-N |
B(c1ccc(cc1F)c2ncnn2c3cc4c(cc3C5CC5)c(c( o4)c6ccc(cc6)F)C(=O)NC)(O)O; CNC(=O)c1c( oc2cc(n3ncnc3c4ccc(B(O)O)c(F)c4)c(cc12)C 5CC5)c6ccc(F)cc6; c6(cc(c1n(ncn1)c5cc3c( c(c(c2ccc(cc2)F)o3)C(NC)=O)cc5C4CC4)ccc6 B(O)O)F |
(4-{1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1H-1,2,4-triazol-5-yl}-2-fluorophenyl)boronic acid |
| 30523 | K4N CHEMBL224292 ZINC000000334835 |
2 | C6 H7 N O3 S | InChI=1S/C6H7NO3S/c7-11(9 ,10)6-3-1-5(8)2-4-6/h1-4, 8H,(H2,7,9,10); DIRCLGLKRZLKHG-UHFFFAOYSA-N |
c1cc(ccc1O)S(=O)(=O)N; N[S](=O)(=O)c1ccc (O)cc1 |
4-oxidanylbenzenesulfonamide |
| 30524 | K4O ZINC000001368932 |
2 | C13 H12 F N5 | InChI=1S/C13H12FN5/c1-9-6 -12(19-13(18-9)16-8-17-19 )15-7-10-4-2-3-5-11(10)14 /h2-6,8,15H,7H2,1H3; VHJBRIUYFBUFEX-UHFFFAOYSA-N |
Cc1cc(NCc2ccccc2F)n3ncnc3n1; Cc1cc(n2c(n 1)ncn2)NCc3ccccc3F |
~{N}-[(2-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine |
| 30525 | K4P CHEMBL4467259 |
2 | C27 H23 B Cl F N2 O6 S | InChI=1S/C27H23BClFN2O6S/ c1-31-27(33)24-20-11-19(1 4-3-4-14)22(12-23(20)38-2 6(24)15-5-7-17(30)8-6-15) 32(39(2,35)36)18-9-16-13- 37-28(34)25(16)21(29)10-1 8/h5-12,14,34H,3-4,13H2,1 -2H3,(H,31,33); ATSKNKMCQXHIRK-UHFFFAOYSA-N |
B1(c2c(cc(cc2Cl)N(c3cc4c(cc3C5CC5)c(c(o4 )c6ccc(cc6)F)C(=O)NC)S(=O)(=O)C)CO1)O; C NC(=O)c4c(c1ccc(cc1)F)oc5cc(N(c3cc2COB(c 2c(Cl)c3)O)S(C)(=O)=O)c(cc45)C6CC6; CNC( =O)c1c(oc2cc(N(c3cc(Cl)c4B(O)OCc4c3)[S]( C)(=O)=O)c(cc12)C5CC5)c6ccc(F)cc6 |
6-[(7-chloro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)(methylsulfonyl)amino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide |
| 30526 | K4Q | 2 | C11 H21 N O3 | InChI=1S/C11H21NO3/c1-2-3 -4-5-6-7-11(14)15-9-10(12 )8-13/h8,10H,2-7,9,12H2,1 H3/t10-/m1/s1; CSUFCBOFZFUZNV-SNVBAGLBSA-N |
CCCCCCCC(=O)OC[CH](N)C=O; CCCCCCCC(=O)OC [C@H](N)C=O; CCCCCCCC(=O)OCC(C=O)N; CCCC CCCC(=O)OC[C@@H](C=O)N |
[(2~{S})-2-azanyl-3-oxidanylidene-propyl] octanoate |
| 30527 | K4R ZINC000005544212 |
3 | C8 H5 N3 | InChI=1S/C8H5N3/c9-5-8-6- 3-1-2-4-7(6)10-11-8/h1-4H ,(H,10,11); REHRQXVEAXFIML-UHFFFAOYSA-N |
N#Cc1n[NH]c2ccccc21; N#Cc1n[nH]c2ccccc12 ; c1ccc2c(c1)c(n[nH]2)C#N |
1H-indazole-3-carbonitrile |
| 30528 | K4S CHEMBL4592781 |
2 | C26 H24 B F N2 O6 S | InChI=1S/C26H24BFN2O6S/c1 -29-26(31)24-21-13-20(15- 3-4-15)22(14-23(21)36-25( 24)16-5-9-18(28)10-6-16)3 0(37(2,34)35)19-11-7-17(8 -12-19)27(32)33/h5-15,32- 33H,3-4H2,1-2H3,(H,29,31); KKGQDCQQDSZDNY-UHFFFAOYSA-N |
B(c1ccc(cc1)N(c2cc3c(cc2C4CC4)c(c(o3)c5c cc(cc5)F)C(=O)NC)S(=O)(=O)C)(O)O; CNC(=O )c1c(oc2cc(N(c3ccc(cc3)B(O)O)[S](C)(=O)= O)c(cc12)C4CC4)c5ccc(F)cc5; CNC(c1c4c(oc 1c2ccc(cc2)F)cc(N(S(=O)(C)=O)c3ccc(cc3)B (O)O)c(c4)C5CC5)=O |
(4-{[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}phenyl)boronic acid |
| 30529 | K4T CHEMBL4574949 ZINC000038489010 |
2 | C14 H15 N3 O | InChI=1S/C14H15N3O/c1-17- 13(14(18)15-11-7-8-11)9-1 2(16-17)10-5-3-2-4-6-10/h 2-6,9,11H,7-8H2,1H3,(H,15 ,18); YAWQTWUACTVACS-UHFFFAOYSA-N |
Cn1nc(cc1C(=O)NC2CC2)c3ccccc3; Cn1c(cc(n 1)c2ccccc2)C(=O)NC3CC3 |
~{N}-cyclopropyl-2-methyl-5-phenyl-pyrazole-3-carboxamide |
| 30530 | K4U | 4 | C21 H24 N8 O S | InChI=1S/C21H24N8OS/c30-2 0(28-21-26-16(12-31-21)11 -29-6-2-1-3-7-29)18-19(25 -15-8-22-13-23-9-15)24-10 -17(27-18)14-4-5-14/h8-10 ,12-14H,1-7,11H2,(H,24,25 )(H,26,28,30); BRLFKTQYEQTFIT-UHFFFAOYSA-N |
c1c(cncn1)Nc2c(nc(cn2)C3CC3)C(=O)Nc4nc(c s4)CN5CCCCC5; O=C(Nc1scc(CN2CCCCC2)n1)c3 nc(cnc3Nc4cncnc4)C5CC5; O=C(Nc1nc(CN2CCC CC2)cs1)c1nc(cnc1Nc1cncnc1)C1CC1 |
6-cyclopropyl-N-{4-[(piperidin-1-yl)methyl]-1,3-thiazol-2-yl}-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide |
| 30531 | K4V CHEMBL40988 ZINC000001641045 |
2 | C8 H7 N O4 | InChI=1S/C8H7NO4/c1-6(10) 13-8-4-2-7(3-5-8)9(11)12/ h2-5H,1H3; QAUUDNIGJSLPSX-UHFFFAOYSA-N |
CC(=O)Oc1ccc(cc1)[N+](=O)[O-]; CC(=O)Oc1 ccc(cc1)[N+]([O-])=O; c1(ccc(OC(=O)C)cc1 )[N+]([O-])=O |
4-nitrophenyl acetate; P-NITROPHENYL ACETATE |
| 30532 | K4W | 2 | C18 H26 N6 O3 | InChI=1S/C18H26N6O3/c1-4- 13(10-25)21-18-22-16(15(2 4-27)17(23-18)20-11(2)3)1 9-9-12-5-7-14(26)8-6-12/h 5-8,11,13,25-26H,4,9-10H2 ,1-3H3,(H3,19,20,21,22,23 )/t13-/m1/s1; JREKZOMBYITGOF-CYBMUJFWSA-N |
CC[CH](CO)Nc1nc(NCc2ccc(O)cc2)c(N=O)c(NC (C)C)n1; CC[C@H](CO)Nc1nc(NCc2ccc(O)cc2) c(N=O)c(NC(C)C)n1; CCC(CO)Nc1nc(c(c(n1)N C(C)C)N=O)NCc2ccc(cc2)O; CC[C@H](CO)Nc1n c(c(c(n1)NC(C)C)N=O)NCc2ccc(cc2)O |
4-[[[5-nitroso-2-[[(2~{R})-1-oxidanylbutan-2-yl]amino]-6-(propan-2-ylamino)pyrimidin-4-yl]amino]methyl]phenol |
| 30533 | K4X ZINC000008382625 |
1 | C16 H16 F3 N3 O3 S | InChI=1S/C16H16F3N3O3S/c1 -8-2-3-11-9(4-8)14(16(17, 18)19)10(5-20)15(22-11)26 -7-12(23)21-6-13(24)25/h8 H,2-4,6-7H2,1H3,(H,21,23) (H,24,25)/t8-/m0/s1; WFZYCKQTMOLOHC-QMMMGPOBSA-N |
C[CH]1CCc2nc(SCC(=O)NCC(O)=O)c(C#N)c(c2C 1)C(F)(F)F; CC1CCc2c(c(c(c(n2)SCC(=O)NCC (=O)O)C#N)C(F)(F)F)C1; C[C@H]1CCc2nc(SCC (=O)NCC(O)=O)c(C#N)c(c2C1)C(F)(F)F; C[C@ H]1CCc2c(c(c(c(n2)SCC(=O)NCC(=O)O)C#N)C( F)(F)F)C1 |
2-[2-[[(6~{S})-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]ethanoylamino]ethanoic acid |
| 30534 | K4Y CHEMBL462990 ZINC000000049137 |
3 | C11 H12 N4 O3 S | InChI=1S/C11H12N4O3S/c1-1 8-11-6-10(13-7-14-11)15-1 9(16,17)9-4-2-8(12)3-5-9/ h2-7H,12H2,1H3,(H,13,14,1 5); WMPXPUYPYQKQCX-UHFFFAOYSA-N |
COc1cc(N[S](=O)(=O)c2ccc(N)cc2)ncn1; COc 1cc(ncn1)NS(=O)(=O)c2ccc(cc2)N; COc2ncnc (NS(c1ccc(cc1)N)(=O)=O)c2 |
4-amino-N-(6-methoxypyrimidin-4-yl)benzene-1-sulfonamide |
| 30535 | K4Z | 0 | C58 H74 N22 O10 | InChI=1S/C58H72N22O10/c1- 72(2)18-11-14-60-47(81)13 -16-63-52(84)41-21-34(27- 75(41)5)65-54(86)43-23-36 (29-77(43)7)67-56(88)45-2 5-38(31-79(45)9)69-58(90) 49-70-46(32-80(49)10)71-5 0(82)39(59)12-15-62-51(83 )40-20-33(26-74(40)4)64-5 3(85)42-22-35(28-76(42)6) 66-55(87)44-24-37(30-78(4 4)8)68-57(89)48-61-17-19- 73(48)3/h17,19-32,39H,11- 16,18,59H2,1-10H3,(H,60,8 1)(H,62,83)(H,63,84)(H,64 ,85)(H,65,86)(H,66,87)(H, 67,88)(H,68,89)(H,69,90)( H,71,82)/p+2/t39-/m1/s1; ZZDDBKPURCHKIT-LDLOPFEMSA-P |
Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c 3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCC[C@H](C(=O )Nc5cn(c(n5)C(=O)Nc6cc(n(c6)C)C(=O)Nc7cc (n(c7)C)C(=O)Nc8cc(n(c8)C)C(=O)NCCC(=O)N CCC[NH+](C)C)C)[NH3+]; Cn1cc(NC(=O)c2cc( NC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cc1C (=O)NCC[CH]([NH3+])C(=O)Nc5cn(C)c(n5)C(= O)Nc6cn(C)c(c6)C(=O)Nc7cn(C)c(c7)C(=O)Nc 8cn(C)c(c8)C(=O)NCCC(=O)NCCC[NH+](C)C; C n1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3 )C)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(C(=O)Nc5c n(c(n5)C(=O)Nc6cc(n(c6)C)C(=O)Nc7cc(n(c7 )C)C(=O)Nc8cc(n(c8)C)C(=O)NCCC(=O)NCCC[N H+](C)C)C)[NH3+]; Cn1cc(NC(=O)c2cc(NC(=O )c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cc1C(=O)N CC[C@@H]([NH3+])C(=O)Nc5cn(C)c(n5)C(=O)N c6cn(C)c(c6)C(=O)Nc7cn(C)c(c7)C(=O)Nc8cn (C)c(c8)C(=O)NCCC(=O)NCCC[NH+](C)C |
3-[3-[[4-[[4-[[4-[[4-[[(2~{R})-2-azaniumyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]butanoyl]amino]-1-methyl-imidazol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]propanoylamino]propyl-dimethyl-azanium |
| 30536 | K51 CHEMBL495709 ZINC000016052699 |
1 | C18 H19 N5 O | InChI=1S/C18H19N5O/c1-12( 2)15(11-24)21-17-7-8-18-2 0-10-16(23(18)22-17)14-5- 3-13(9-19)4-6-14/h3-8,10, 12,15,24H,11H2,1-2H3,(H,2 1,22)/t15-/m1/s1; CQZVJEKKNHOFNB-OAHLLOKOSA-N |
CC(C)[C@@H](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3 )C#N; N#Cc3ccc(c1cnc2ccc(nn12)NC(C(C)C)C O)cc3; CC(C)C(CO)Nc1ccc2ncc(n2n1)c3ccc(c c3)C#N; CC(C)[CH](CO)Nc1ccc2ncc(n2n1)c3c cc(cc3)C#N |
4-(6-{[(1S)-1-(HYDROXYMETHYL)-2-METHYLPROPYL]AMINO}IMIDAZO[1,2-B]PYRIDAZIN-3-YL)BENZONITRILE |
| 30537 | K52 CHEMBL4588817 |
2 | C21 H22 N4 O4 S | InChI=1S/C21H22N4O4S/c1-1 4(16-9-11-18(12-10-16)30( 28,29)24-15(2)26)22-21(27 )20-13-19(23-25(20)3)17-7 -5-4-6-8-17/h4-14H,1-3H3, (H,22,27)(H,24,26)/t14-/m 1/s1; ALORMMGXOAQIFS-CQSZACIVSA-N |
C[CH](NC(=O)c1cc(nn1C)c2ccccc2)c3ccc(cc3 )[S](=O)(=O)NC(C)=O; CC(c1ccc(cc1)S(=O)( =O)NC(=O)C)NC(=O)c2cc(nn2C)c3ccccc3; C[C @H](c1ccc(cc1)S(=O)(=O)NC(=O)C)NC(=O)c2c c(nn2C)c3ccccc3; C[C@@H](NC(=O)c1cc(nn1C )c2ccccc2)c3ccc(cc3)[S](=O)(=O)NC(C)=O |
~{N}-[(1~{R})-1-[4-(ethanoylsulfamoyl)phenyl]ethyl]-2-methyl-5-phenyl-pyrazole-3-carboxamide |
| 30538 | K53 CHEMBL1233803 ZINC000058638736 |
2 | C31 H35 N3 O9 S | InChI=1S/C31H35N3O9S/c1-2 0(2)16-33(44(39,40)22-12- 13-27-28(15-22)42-19-41-2 7)17-26(36)23(14-21-8-4-3 -5-9-21)32-30(37)29-18-34 (31(38)43-29)24-10-6-7-11 -25(24)35/h3-13,15,20,23, 26,29,35-36H,14,16-19H2,1 -2H3,(H,32,37)/t23-,26+,2 9-/m0/s1; ACRHTKSQCOUKAC-LBGGBARHSA-N |
CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH ]2CN(C(=O)O2)c3ccccc3O)[S](=O)(=O)c4ccc5 OCOc5c4; O=C(NC(Cc1ccccc1)C(O)CN(CC(C)C) S(=O)(=O)c3cc2OCOc2cc3)C5OC(=O)N(c4c(O)c ccc4)C5; CC(C)C[N@@](C[C@H]([C@H](Cc1ccc cc1)NC(=O)[C@@H]2CN(C(=O)O2)c3ccccc3O)O) S(=O)(=O)c4ccc5c(c4)OCO5; CC(C)CN(C[C@@H ](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O )O2)c3ccccc3O)[S](=O)(=O)c4ccc5OCOc5c4; CC(C)CN(CC(C(Cc1ccccc1)NC(=O)C2CN(C(=O)O 2)c3ccccc3O)O)S(=O)(=O)c4ccc5c(c4)OCO5 |
(5S)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-3-(2-hydroxyphenyl)-2 -oxo-1,3-oxazolidine-5-carboxamide; (5S)-N-[(1S,2R)-3-[(1,3-Benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-3-(2-hydroxyp henyl)-2-oxooxazolidine-5-carboxamide |
| 30539 | K54 CHEMBL1233804 ZINC000058638738 |
2 | C32 H33 F3 N4 O6 S2 | InChI=1S/C32H33F3N4O6S2/c 1-20(2)16-38(47(43,44)22- 12-13-24-29(15-22)46-19-3 6-24)17-27(40)25(14-21-8- 4-3-5-9-21)37-30(41)28-18 -39(31(42)45-28)26-11-7-6 -10-23(26)32(33,34)35/h3- 13,15,19-20,25,27-28,40H, 14,16-18H2,1-2H3,(H,37,41 )/t25-,27+,28-/m0/s1; NMADTNHSJGJGDP-ITHJLQSDSA-N |
FC(F)(F)c1ccccc1N5C(=O)OC(C(=O)NC(Cc2ccc cc2)C(O)CN(CC(C)C)S(=O)(=O)c3ccc4ncsc4c3 )C5; CC(C)CN(CC(C(Cc1ccccc1)NC(=O)C2CN(C (=O)O2)c3ccccc3C(F)(F)F)O)S(=O)(=O)c4ccc 5c(c4)scn5; CC(C)CN(C[C@@H](O)[C@H](Cc1c cccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3ccccc3C( F)(F)F)[S](=O)(=O)c4ccc5ncsc5c4; CC(C)C[ N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H] 2CN(C(=O)O2)c3ccccc3C(F)(F)F)O)S(=O)(=O) c4ccc5c(c4)scn5; CC(C)CN(C[CH](O)[CH](Cc 1ccccc1)NC(=O)[CH]2CN(C(=O)O2)c3ccccc3C( F)(F)F)[S](=O)(=O)c4ccc5ncsc5c4 |
(5S)-N-{(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide; (5S)-N-[(1S,2R)-3-[(6-Benzothiazolylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-2-oxo-3-[2-(trifluoromethyl)phenyl]oxazolidine-5-carboxamide |
| 30540 | K55 CHEMBL375471 ZINC000028652287 |
4 | C24 H27 F4 N O4 | InChI=1S/C24H27F4NO4/c1-3 -5-10-33-21-9-6-15(11-16( 4-2)23(31)32)12-17(21)14- 29-22(30)19-8-7-18(13-20( 19)25)24(26,27)28/h6-9,12 -13,16H,3-5,10-11,14H2,1- 2H3,(H,29,30)(H,31,32)/t1 6-/m0/s1; AJSFKATVCYWKJN-INIZCTEOSA-N |
CCCCOc1ccc(C[CH](CC)C(O)=O)cc1CNC(=O)c2c cc(cc2F)C(F)(F)F; FC(F)(F)c1ccc(c(F)c1)C (=O)NCc2cc(ccc2OCCCC)CC(C(=O)O)CC; CCCCO c1ccc(cc1CNC(=O)c2ccc(cc2F)C(F)(F)F)CC(C C)C(=O)O; CCCCOc1ccc(C[C@H](CC)C(O)=O)cc 1CNC(=O)c2ccc(cc2F)C(F)(F)F; CCCCOc1ccc( cc1CNC(=O)c2ccc(cc2F)C(F)(F)F)C[C@H](CC) C(=O)O |
(2S)-2-{4-butoxy-3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]benzyl}butanoic acid; (S)-2-{4-butoxy-3-[(2-fluoro-4-trifluoromethylbenzoylamino)methyl]benzyl} butyric acid |
| 30541 | K56 CHEMBL4285233 ZINC000196129219 |
4 | C24 H27 N5 O3 | InChI=1S/C24H27N5O3/c1-31 -21-11-18-20(12-22(21)32- 2)25-15-26-23(18)28-9-7-1 6(8-10-28)13-29-14-17-5-3 -4-6-19(17)27-24(29)30/h3 -6,11-12,15-16H,7-10,13-1 4H2,1-2H3,(H,27,30); GWXCGEJJQFHPPA-UHFFFAOYSA-N |
COc1cc2c(cc1OC)ncnc2N3CCC(CC3)CN4Cc5cccc c5NC4=O; COc1cc2ncnc(N3CCC(CC3)CN4Cc5ccc cc5NC4=O)c2cc1OC |
3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-1,4-dihydroquinazolin-2-one |
| 30542 | K57 CHEMBL54191 ZINC000013797470 |
4 | C28 H37 N3 O5 S | InChI=1S/C28H37N3O5S/c1-1 7-19(13-10-14-21(17)32)24 (34)29-20(15-18-11-8-7-9- 12-18)22(33)26(36)31-16-3 7-28(5,6)23(31)25(35)30-2 7(2,3)4/h7-14,20,22-23,32 -33H,15-16H2,1-6H3,(H,29, 34)(H,30,35)/t20-,22-,23+ /m0/s1; CGFVYUGIPISJQG-ACIOBRDBSA-N |
Cc1c(O)cccc1C(=O)N[CH](Cc2ccccc2)[CH](O) C(=O)N3CSC(C)(C)[CH]3C(=O)NC(C)(C)C; O=C (NC(C)(C)C)C3N(C(=O)C(O)C(NC(=O)c1cccc(O )c1C)Cc2ccccc2)CSC3(C)C; Cc1c(cccc1O)C(= O)NC(Cc2ccccc2)C(C(=O)N3CSC(C3C(=O)NC(C) (C)C)(C)C)O; Cc1c(cccc1O)C(=O)N[C@@H](Cc 2ccccc2)C(C(=O)N3CSC([C@H]3C(=O)NC(C)(C) C)(C)C)O; Cc1c(O)cccc1C(=O)N[C@@H](Cc2cc ccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O) NC(C)(C)C |
(4R)-N-tert-butyl-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazoli dine-4-carboxamide; KNI-577 |
| 30543 | K58 CHEMBL4435368 |
2 | C20 H19 N3 O3 | InChI=1S/C20H19N3O3/c1-13 (14-8-10-16(11-9-14)20(25 )26)21-19(24)18-12-17(22- 23(18)2)15-6-4-3-5-7-15/h 3-13H,1-2H3,(H,21,24)(H,2 5,26)/t13-/m1/s1; ONVWOXXFKHGWTI-CYBMUJFWSA-N |
C[C@@H](NC(=O)c1cc(nn1C)c2ccccc2)c3ccc(c c3)C(O)=O; C[C@H](c1ccc(cc1)C(=O)O)NC(=O )c2cc(nn2C)c3ccccc3; C[CH](NC(=O)c1cc(nn 1C)c2ccccc2)c3ccc(cc3)C(O)=O; CC(c1ccc(c c1)C(=O)O)NC(=O)c2cc(nn2C)c3ccccc3 |
4-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid |
| 30544 | K5A CHEMBL3929927 |
4 | C27 H28 N6 O3 S2 | InChI=1S/C27H28N6O3S2/c1- 17-13-20(15-28)14-18(2)24 (17)36-26-25-23(9-12-37-2 5)31-27(32-26)30-21-7-10- 33(11-8-21)16-19-3-5-22(6 -4-19)38(29,34)35/h3-6,9, 12-14,21H,7-8,10-11,16H2, 1-2H3,(H2,29,34,35)(H,30, 31,32); ZTRXHQCTETXYCC-UHFFFAOYSA-N |
Cc1cc(cc(c1Oc2c3c(ccs3)nc(n2)NC4CCN(CC4) Cc5ccc(cc5)S(=O)(=O)N)C)C#N; Cc1cc(cc(C) c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)[S](N)(=O) =O)nc5ccsc25)C#N; Cc1c(c(cc(c1)C#N)C)Oc3 c2c(ccs2)nc(n3)NC4CCN(CC4)Cc5ccc(cc5)S(N )(=O)=O |
4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide |
| 30545 | K5B | 4 | C8 H12 O7 | InChI=1S/C8H12O7/c9-2-5-7 (12)6(11)4(15-5)1-3(10)8( 13)14/h4-7,9,11-12H,1-2H2 ,(H,13,14)/t4-,5+,6+,7+/m 0/s1; HVHHMEMCULPBED-BDVNFPICSA-N |
C(C1C(C(C(O1)CO)O)O)C(=O)C(=O)O; OC[C@H] 1O[C@@H](CC(=O)C(O)=O)[C@@H](O)[C@@H]1O; C([C@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)C( =O)C(=O)O; OC[CH]1O[CH](CC(=O)C(O)=O)[CH ](O)[CH]1O |
4,7-anhydro-3-deoxy-D-gluco-oct-2-ulosonic acid; 4,7-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid |
| 30546 | K5C CHEMBL4094163 |
7 | C29 H30 N6 O3 S2 | InChI=1S/C29H30N6O3S2/c1- 19-16-22(4-3-12-30)17-20( 2)26(19)38-28-27-25(11-15 -39-27)33-29(34-28)32-23- 9-13-35(14-10-23)18-21-5- 7-24(8-6-21)40(31,36)37/h 3-8,11,15-17,23H,9-10,13- 14,18H2,1-2H3,(H2,31,36,3 7)(H,32,33,34)/b4-3+; GVCHBMCBPBRORW-ONEGZZNKSA-N |
Cc1cc(cc(c1Oc2c3c(ccs3)nc(n2)NC4CCN(CC4) Cc5ccc(cc5)S(=O)(=O)N)C)C=CC#N; Cc1cc(cc (c1Oc2c3c(ccs3)nc(n2)NC4CCN(CC4)Cc5ccc(c c5)S(=O)(=O)N)C)/C=C/C#N; Cc1cc(C=CC#N)c c(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)[S](N) (=O)=O)nc5ccsc25; Cc1cc(\C=C\C#N)cc(C)c1 Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)[S](N)(=O)=O )nc5ccsc25; Cc1cc(\C=C\C#N)cc(C)c1Oc3c2c (ccs2)nc(n3)NC5CCN(Cc4ccc(cc4)S(N)(=O)=O )CC5 |
4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide |
| 30547 | K5D | 2 | C14 H16 Br N O3 | InChI=1S/C14H16BrNO3/c15- 9-2-1-3-10(6-9)19-7-13(17 )16-12-5-8-4-11(8)14(12)1 8/h1-3,6,8,11-12,14,18H,4 -5,7H2,(H,16,17)/t8?,11?, 12-,14+/m1/s1; ZHUQGQJYDVDPGM-GJBBRRBDSA-N |
c1cc(cc(c1)Br)OCC(=O)N[C@@H]2C[C@@H]3C[C @@H]3[C@@H]2O; c1cc(cc(c1)Br)OCC(=O)NC2C C3CC3C2O; O[CH]1[CH](C[CH]2C[CH]12)NC(=O )COc3cccc(Br)c3; O[C@@H]1[C@@H](C[C@@H]2 C[C@H]12)NC(=O)COc3cccc(Br)c3; c3cc(Br)c c(OCC(=O)NC2C(C1C(C1)C2)O)c3 |
2-(3-bromophenoxy)-N-[(1S,2S,3R,5S)-2-hydroxybicyclo[3.1.0]hexan-3-yl]acetamide |
| 30548 | K5E ZINC000103547347 |
2 | C14 H16 N2 O2 S | InChI=1S/C14H16N2O2S/c17- 9-4-1-3-8(7-9)13-12-10(15 -14(19)16-13)5-2-6-11(12) 18/h1,3-4,7,11,13,17-18H, 2,5-6H2,(H2,15,16,19)/t11 -,13+/m1/s1; RZXURKNWIBRDDX-YPMHNXCESA-N |
S=C3NC1=C(C(O)CCC1)C(c2cccc(O)c2)N3; O[C H]1CCCC2=C1[CH](NC(=S)N2)c3cccc(O)c3; O[ C@@H]1CCCC2=C1[C@@H](NC(=S)N2)c3cccc(O)c 3; c1cc(cc(c1)O)C2C3=C(CCCC3O)NC(=S)N2; c1cc(cc(c1)O)[C@H]2C3=C(CCCC3O)NC(=S)N2 |
(4S,5R)-5-hydroxy-4-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydroquinazoline-2(1H)-thione |
| 30549 | K5F CHEMBL2180795 ZINC000068267366 |
4 | C21 H20 N6 O2 | InChI=1S/C21H20N6O2/c1-25 (2)21(29)16-12-22-26(3)19 (16)20(28)23-15-9-10-27-1 3-17(24-18(27)11-15)14-7- 5-4-6-8-14/h4-13H,1-3H3,( H,23,28); BVARGKCDJUUMRO-UHFFFAOYSA-N |
Cn1c(c(cn1)C(=O)N(C)C)C(=O)Nc2ccn3cc(nc3 c2)c4ccccc4; O=C(c1cnn(C)c1C(=O)Nc1cc2nc (cn2cc1)c1ccccc1)N(C)C; CN(C)C(=O)c1cnn( C)c1C(=O)Nc2ccn3cc(nc3c2)c4ccccc4 |
N~4~,N~4~,1-trimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide |
| 30550 | K5G | 14 | C14 H16 Br N O3 S | InChI=1S/C14H16BrNO3S/c15 -10-3-1-4-11(9-10)19-7-2- 5-13(17)16-12-6-8-20-14(1 2)18/h1,3-4,9,12H,2,5-8H2 ,(H,16,17)/t12-/m0/s1; WTRVPDIAMVDWRQ-LBPRGKRZSA-N |
c1cc(cc(c1)Br)OCCCC(=O)N[C@H]2CCSC2=O; c 1cc(cc(c1)Br)OCCCC(=O)NC2CCSC2=O; Brc1cc cc(OCCCC(=O)N[CH]2CCSC2=O)c1; Brc1cccc(O CCCC(=O)N[C@H]2CCSC2=O)c1; Brc2cc(OCCCC( NC1C(SCC1)=O)=O)ccc2 |
4-(3-bromophenoxy)-N-[(3S)-2-oxothiolan-3-yl]butanamide |
| 30551 | K5H | 0 | C6 H10 F3 N O4 S | InChI=1S/C6H10F3NO4S/c7-6 (8,9)5(13,14)2-15-1-3(10) 4(11)12/h3,13-14H,1-2,10H 2,(H,11,12)/t3-/m0/s1; XESGJTIYWUVVAW-VKHMYHEASA-N |
C(C(C(=O)O)N)SCC(C(F)(F)F)(O)O; N[CH](CS CC(O)(O)C(F)(F)F)C(O)=O; C([C@@H](C(=O)O )N)SCC(C(F)(F)F)(O)O; N[C@@H](CSCC(O)(O) C(F)(F)F)C(O)=O |
(2~{R})-2-azanyl-3-[3,3,3-tris(fluoranyl)-2,2-bis(oxidanyl)propyl]sulfanyl-propanoic acid |
| 30552 | K5I CHEMBL5847415 |
1 | C19 H11 F3 N2 O2 S2 | InChI=1S/C19H11F3N2O2S2/c 20-19(21,22)13-9-14(15-7- 4-8-27-15)24-17(12(13)10- 23)28-16(18(25)26)11-5-2- 1-3-6-11/h1-9,16H,(H,25,2 6); ABUKUMWSIDVZJQ-UHFFFAOYSA-N |
OC(=O)C(Sc1nc(cc(c1C#N)C(F)(F)F)c2sccc2) c3ccccc3; c1ccc(cc1)C(C(=O)O)Sc2c(c(cc(n 2)c3cccs3)C(F)(F)F)C#N |
2-[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-2-phenyl-ethanoic acid |
| 30553 | K5J | 2 | C17 H21 N O5 S | InChI=1S/C17H21NO5S/c1-24 (21,22)13-5-2-4-12(10-13) 23-7-3-6-16(19)18-15-9-11 -8-14(11)17(15)20/h2,4-5, 10-11,14-15H,3,6-9H2,1H3, (H,18,19)/t11-,14-,15-/m1 /s1; MNLBJMNPVMBTLW-KCPJHIHWSA-N |
C[S](=O)(=O)c1cccc(OCCCC(=O)N[CH]2C[CH]3 C[CH]3C2=O)c1; c1(cccc(c1)S(C)(=O)=O)OCC CC(NC3CC2CC2C3=O)=O; C[S](=O)(=O)c1cccc( OCCCC(=O)N[C@@H]2C[C@H]3C[C@H]3C2=O)c1; CS(=O)(=O)c1cccc(c1)OCCCC(=O)NC2CC3CC3C2 =O; CS(=O)(=O)c1cccc(c1)OCCCC(=O)N[C@@H] 2C[C@H]3C[C@H]3C2=O |
4-[3-(methylsulfonyl)phenoxy]-N-[(1R,3R,5R)-2-oxobicyclo[3.1.0]hexan-3-yl]butanamide |
| 30554 | K5K CHEMBL4520837 |
2 | C21 H20 Cl2 N2 O6 S | InChI=1S/C21H20Cl2N2O6S/c 1-11-7-16-14(20(23)19(11) 22)8-17(25(16)2)21(29)24- 15(9-26)12-3-5-13(6-4-12) 32(30,31)10-18(27)28/h3-8 ,15,26H,9-10H2,1-2H3,(H,2 4,29)(H,27,28)/t15-/m1/s1; CJEJFFCPVBZSIE-OAHLLOKOSA-N |
Cn1c(cc2c(Cl)c(Cl)c(C)cc12)C(=O)N[CH](CO )c3ccc(cc3)[S](=O)(=O)CC(O)=O; Cc1cc2c(c c(n2C)C(=O)N[C@H](CO)c3ccc(cc3)S(=O)(=O) CC(=O)O)c(c1Cl)Cl; Cc1cc2c(cc(n2C)C(=O)N C(CO)c3ccc(cc3)S(=O)(=O)CC(=O)O)c(c1Cl)C l; Cn1c(cc2c(Cl)c(Cl)c(C)cc12)C(=O)N[C@H ](CO)c3ccc(cc3)[S](=O)(=O)CC(O)=O |
2-[4-[(1~{S})-1-[[4,5-bis(chloranyl)-1,6-dimethyl-indol-2-yl]carbonylamino]-2-oxidanyl-ethyl]phenyl]sulfonylethanoic acid |
| 30555 | K5L | 0 | C6 H9 N O6 | InChI=1S/C6H9NO6/c7-3(6(1 1)12)2-13-5(10)1-4(8)9/h3 H,1-2,7H2,(H,8,9)(H,11,12 )/t3-/m1/s1; IAJQGHDQMBZRHZ-GSVOUGTGSA-N |
N[CH](COC(=O)CC(O)=O)C(O)=O; C(C(C(=O)O) N)OC(=O)CC(=O)O; C([C@H](C(=O)O)N)OC(=O) CC(=O)O; N[C@H](COC(=O)CC(O)=O)C(O)=O |
(2~{R})-2-azanyl-3-(3-oxidanyl-3-oxidanylidene-propanoyl)oxy-propanoic acid |
| 30556 | K5M | 2 | C17 H21 N O5 S | InChI=1S/C17H21NO5S/c1-24 (21,22)13-5-2-4-12(10-13) 23-7-3-6-16(19)18-15-9-11 -8-14(11)17(15)20/h2,4-5, 10-11,14-15H,3,6-9H2,1H3, (H,18,19)/t11-,14-,15-/m0 /s1; MNLBJMNPVMBTLW-CQDKDKBSSA-N |
CS(=O)(=O)c1cccc(c1)OCCCC(=O)N[C@H]2C[C@ @H]3C[C@@H]3C2=O; c3(OCCCC(NC2CC1CC1C2=O )=O)cccc(c3)S(C)(=O)=O; C[S](=O)(=O)c1cc cc(OCCCC(=O)N[CH]2C[CH]3C[CH]3C2=O)c1; C S(=O)(=O)c1cccc(c1)OCCCC(=O)NC2CC3CC3C2= O; C[S](=O)(=O)c1cccc(OCCCC(=O)N[C@H]2C[ C@@H]3C[C@@H]3C2=O)c1 |
4-[3-(methylsulfonyl)phenoxy]-N-[(1S,3S,5S)-2-oxobicyclo[3.1.0]hexan-3-yl]butanamide |
| 30557 | K5N CHEMBL4528650 |
2 | C21 H22 N4 O4 S | InChI=1S/C21H22N4O4S/c1-1 4(15-9-11-17(12-10-15)20( 26)24-30(3,28)29)22-21(27 )19-13-18(23-25(19)2)16-7 -5-4-6-8-16/h4-14H,1-3H3, (H,22,27)(H,24,26)/t14-/m 1/s1; MRQUJSLINQBOAA-CQSZACIVSA-N |
C[C@H](c1ccc(cc1)C(=O)NS(=O)(=O)C)NC(=O) c2cc(nn2C)c3ccccc3; C[CH](NC(=O)c1cc(nn1 C)c2ccccc2)c3ccc(cc3)C(=O)N[S](C)(=O)=O; C[C@@H](NC(=O)c1cc(nn1C)c2ccccc2)c3ccc( cc3)C(=O)N[S](C)(=O)=O; CC(c1ccc(cc1)C(= O)NS(=O)(=O)C)NC(=O)c2cc(nn2C)c3ccccc3 |
2-methyl-~{N}-[(1~{R})-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-5-phenyl-pyrazole-3-carboxamide |
| 30558 | K5O CHEMBL5095038 DB17171 |
2 | C33 H42 F3 N9 O2 S2 | InChI=1S/C33H42F3N9O2S2/c 1-21(43-11-13-44(14-12-43 )49(4,46)47)19-45-25(18-3 7)15-27-22(2)23(5-6-29(27 )45)20-42-9-7-24(8-10-42) 39-30-28-16-26(17-33(34,3 5)36)48-31(28)41-32(38-3) 40-30/h5-6,15-16,21,24H,7 -14,17,19-20H2,1-4H3,(H2, 38,39,40,41)/t21-/m0/s1; BGGALFIXXQOTPY-NRFANRHFSA-N |
CNc1nc(NC2CCN(CC2)Cc3ccc4n(C[CH](C)N5CCN (CC5)[S](C)(=O)=O)c(cc4c3C)C#N)c6cc(CC(F )(F)F)sc6n1; CNc1nc(NC2CCN(CC2)Cc3ccc4n( C[C@H](C)N5CCN(CC5)[S](C)(=O)=O)c(cc4c3C )C#N)c6cc(CC(F)(F)F)sc6n1; CS(=O)(=O)N1C CN(CC1)C(C)Cn1c2ccc(CN3CCC(CC3)Nc3nc(nc4 sc(cc34)CC(F)(F)F)NC)c(C)c2cc1C#N; Cc1c( ccc2c1cc(n2CC(C)N3CCN(CC3)S(=O)(=O)C)C#N )CN4CCC(CC4)Nc5c6cc(sc6nc(n5)NC)CC(F)(F) F; Cc1c(ccc2c1cc(n2C[C@H](C)N3CCN(CC3)S( =O)(=O)C)C#N)CN4CCC(CC4)Nc5c6cc(sc6nc(n5 )NC)CC(F)(F)F |
Ziftomenib |
| 30559 | K5P CHEMBL4444823 |
4 | C27 H27 N O4 | InChI=1S/C27H27NO4/c1-27( 2,3)18-11-13-19(14-12-18) 28-24(17-9-15-20(32-4)16- 10-17)23(26(30)31)21-7-5- 6-8-22(21)25(28)29/h5-16, 23-24H,1-4H3,(H,30,31)/t2 3-,24+/m0/s1; VLZBEPGIJKIYGT-BJKOFHAPSA-N |
CC(C)(C)c1ccc(cc1)N2C(C(c3ccccc3C2=O)C(= O)O)c4ccc(cc4)OC; CC(C)(C)c1ccc(cc1)N2[C @@H]([C@H](c3ccccc3C2=O)C(=O)O)c4ccc(cc4 )OC; c4c(N3C(c1ccc(cc1)OC)C(c2ccccc2C3=O )C(=O)O)ccc(c4)C(C)(C)C; COc1ccc(cc1)[CH ]2[CH](C(O)=O)c3ccccc3C(=O)N2c4ccc(cc4)C (C)(C)C; COc1ccc(cc1)[C@@H]2[C@@H](C(O)= O)c3ccccc3C(=O)N2c4ccc(cc4)C(C)(C)C |
(3S,4S)-2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid |
| 30560 | K5Q ZINC000095920884 |
4 | C22 H19 N O7 | InChI=1S/C22H19NO7/c24-19 (25)8-6-14-11-29-21-18(30 -14)7-5-13(20(21)22(26)27 )9-16-15-4-2-1-3-12(15)10 -17(16)23-28/h1-5,7,9,14, 28H,6,8,10-11H2,(H,24,25) (H,26,27)/b16-9+,23-17+/t 14-/m0/s1; ATOXVCQZZLATRT-WKXZFCCTSA-N |
O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)\C=C4/c3 ccccc3CC4=N\O; ON=C1Cc2ccccc2C1=Cc3ccc4O [CH](CCC(O)=O)COc4c3C(O)=O; c1ccc2c(c1)C C(=NO)C2=Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O )O; c1ccc\2c(c1)C/C(=N\O)/C2=C/c3ccc4c(c 3C(=O)O)OC[C@@H](O4)CCC(=O)O; O\N=C\1Cc2 ccccc2C\1=C\c3ccc4O[C@@H](CCC(O)=O)COc4c 3C(O)=O |
(2S)-6-[(E)-[(2E)-2-hydroxyimino-3H-inden-1-ylidene]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
| 30561 | K5R CHEMBL3685450 ZINC000169701676 |
4 | C21 H21 N7 O2 | InChI=1S/C21H21N7O2/c1-28 (2)21(30)15-7-8-22-11-18( 15)27-20(29)19-17(25-14-9 -23-12-24-10-14)6-5-16(26 -19)13-3-4-13/h5-13,25H,3 -4H2,1-2H3,(H,27,29); JUNZHJXKKCZELA-UHFFFAOYSA-N |
CN(C)C(=O)c1ccncc1NC(=O)c2c(ccc(n2)C3CC3 )Nc4cncnc4; CN(C)C(=O)c1ccncc1NC(=O)c2nc (ccc2Nc3cncnc3)C4CC4; O=C(Nc1cnccc1C(=O) N(C)C)c1nc(ccc1Nc1cncnc1)C1CC1 |
6-cyclopropyl-N-[4-(dimethylcarbamoyl)pyridin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide |
| 30562 | K5S CHEMBL4557373 |
4 | C29 H27 Cl F N O5 | InChI=1S/C29H27ClFNO5/c1- 29(2,3)22-8-6-18(14-23(22 )30)32-27(16-4-9-24-25(12 -16)37-11-10-36-24)20(15- 26(33)34)19-7-5-17(31)13- 21(19)28(32)35/h4-9,12-14 ,20,27H,10-11,15H2,1-3H3, (H,33,34)/t20-,27+/m0/s1; JAIAHSWXASHNQH-CCLHPLFOSA-N |
CC(C)(C)c1ccc(cc1Cl)N2C(C(c3ccc(cc3C2=O) F)CC(=O)O)c4ccc5c(c4)OCCO5; CC(C)(C)c1cc c(cc1Cl)N2[CH]([CH](CC(O)=O)c3ccc(F)cc3C 2=O)c4ccc5OCCOc5c4; Fc1ccc5c(c1)C(=O)N(c 2cc(Cl)c(C(C)(C)C)cc2)C(c4cc3OCCOc3cc4)C 5CC(O)=O; CC(C)(C)c1ccc(cc1Cl)N2[C@@H]([ C@H](c3ccc(cc3C2=O)F)CC(=O)O)c4ccc5c(c4) OCCO5; CC(C)(C)c1ccc(cc1Cl)N2[C@@H]([C@@ H](CC(O)=O)c3ccc(F)cc3C2=O)c4ccc5OCCOc5c 4 |
[(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]acetic acid |
| 30563 | K5T | 2 | C27 H47 N11 O11 | InChI=1S/C27H47N11O11/c1- 14(29)25(46)38-16(24(30)4 5)6-7-18(39)37-17(26(47)3 6-15(2)27(48)49)5-3-4-8-3 1-20(41)10-33-22(43)12-35 -23(44)13-34-21(42)11-32- 19(40)9-28/h14-17H,3-13,2 8-29H2,1-2H3,(H2,30,45)(H ,31,41)(H,32,40)(H,33,43) (H,34,42)(H,35,44)(H,36,4 7)(H,37,39)(H,38,46)(H,48 ,49)/t14-,15+,16+,17-/m0/ s1; HUYIRRKHPBSVEV-HZMVEIRTSA-N |
CC(C(=O)NC(CCC(=O)NC(CCCCNC(=O)CNC(=O)CN C(=O)CNC(=O)CNC(=O)CN)C(=O)NC(C)C(=O)O)C (=O)N)N; C[CH](N)C(=O)N[CH](CCC(=O)N[CH] (CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C N)C(=O)N[CH](C)C(O)=O)C(N)=O; C[C@H](N)C (=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC( =O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@H](C )C(O)=O)C(N)=O; C[C@@H](C(=O)N[C@H](CCC( =O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(= O)CNC(=O)CN)C(=O)N[C@H](C)C(=O)O)C(=O)N) N |
(2~{R})-2-[[(2~{S})-2-[[(4~{R})-5-azanyl-4-[[(2~{S})-2-azanylpropanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-6-[2-[2-[2-[2-(2-azanylethanoylamino)ethanoylamino]ethanoylamino]ethanoylamino]ethanoylamino]hexanoyl]amino]propanoic acid |
| 30564 | K5U ZINC000000819398 |
1 | C16 H13 Cl N4 O S | InChI=1S/C16H13ClN4OS/c17 -12-6-1-2-7-13(12)20-16-2 1-14(10-23-16)15(22)19-9- 11-5-3-4-8-18-11/h1-8,10H ,9H2,(H,19,22)(H,20,21); VDDLYKLMQUPGRR-UHFFFAOYSA-N |
c1ccc(c(c1)Nc2nc(cs2)C(=O)NCc3ccccn3)Cl; Clc1ccccc1Nc2scc(n2)C(=O)NCc3ccccn3 |
2-[(2-chlorophenyl)amino]-~{N}-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide |
| 30565 | K5V CHEMBL269755 ZINC000000157527 |
2 | C6 H7 N O | InChI=1S/C6H7NO/c7-5-2-1- 3-6(8)4-5/h1-4,8H,7H2; CWLKGDAVCFYWJK-UHFFFAOYSA-N |
c1cc(cc(c1)O)N; c1(cc(N)ccc1)O; Nc1cccc( O)c1 |
3-aminophenol |
| 30566 | K5W ZINC000040231115 |
2 | C6 H5 F2 N O2 S | InChI=1S/C6H5F2NO2S/c7-4- 2-1-3-5(6(4)8)12(9,10)11/ h1-3H,(H2,9,10,11); DWBWMAAYLWUXQK-UHFFFAOYSA-N |
N[S](=O)(=O)c1cccc(F)c1F; c1cc(c(c(c1)S( =O)(=O)N)F)F |
2,3-bis(fluoranyl)benzenesulfonamide |
| 30567 | K5X CHEMBL558913 |
3 | C10 H14 F N2 O8 P | InChI=1S/C10H14FN2O8P/c1- 10(11)7(15)5(4-20-22(17,1 8)19)21-8(10)13-3-2-6(14) 12-9(13)16/h2-3,5,7-8,15H ,4H2,1H3,(H,12,14,16)(H2, 17,18,19)/t5-,7-,8-,10-/m 1/s1; JAJZLQMRDFLNSW-VPCXQMTMSA-N |
C[C]1(F)[CH](O)[CH](CO[P](O)(O)=O)O[CH]1 N2C=CC(=O)NC2=O; CC1(C(C(OC1N2C=CC(=O)NC 2=O)COP(=O)(O)O)O)F; C[C@]1([C@@H]([C@H] (O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O)F; C[C@@]1(F)[C@H](O)[C@@H](CO[P](O)(O)=O) O[C@H]1N2C=CC(=O)NC2=O |
[(2~{R},3~{R},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
| 30568 | K5Y CHEMBL230056 ZINC000003799072 |
1 | C25 H37 N O4 | InChI=1S/C25H37NO4/c27-20 -23-18-22(13-14-24(23)28) 25(29)19-26-15-7-1-2-8-16 -30-17-9-6-12-21-10-4-3-5 -11-21/h3-5,10-11,13-14,1 8,25-29H,1-2,6-9,12,15-17 ,19-20H2/t25-/m0/s1; GIIZNNXWQWCKIB-VWLOTQADSA-N |
c1ccc(cc1)CCCCOCCCCCCNC[C@@H](c2ccc(c(c2 )CO)O)O; c1ccc(cc1)CCCCOCCCCCCNCC(c2ccc( c(c2)CO)O)O; c1c(cccc1)CCCCOCCCCCCNCC(O) c2cc(c(cc2)O)CO; OCc1cc(ccc1O)[C@@H](O)C NCCCCCCOCCCCc2ccccc2; OCc1cc(ccc1O)[CH]( O)CNCCCCCCOCCCCc2ccccc2 |
salmeterol; 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl]phenol |
| 30569 | K5Z | 2 | C14 H17 N3 S | InChI=1S/C14H17N3S/c15-8- 4-7-12-11(9-13(18-12)14(1 6)17)10-5-2-1-3-6-10/h1-3 ,5-6,9H,4,7-8,15H2,(H3,16 ,17); MCPMDVYDZQBIHS-UHFFFAOYSA-N |
[H]/N=C(\c1cc(c(s1)CCCN)c2ccccc2)/N; NCC Cc1sc(cc1c2ccccc2)C(N)=N; c1ccc(cc1)c2cc (sc2CCCN)C(=N)N |
5-(3-azanylpropyl)-4-phenyl-thiophene-2-carboximidamide |
| 30570 | K60 CHEMBL373518 ZINC000049776221 |
2 | C32 H34 F3 N3 O8 S | InChI=1S/C32H34F3N3O8S/c1 -20(2)16-37(47(42,43)24-1 1-12-27-28(15-24)45-19-44 -27)17-26(39)25(13-21-7-4 -3-5-8-21)36-30(40)29-18- 38(31(41)46-29)23-10-6-9- 22(14-23)32(33,34)35/h3-1 2,14-15,20,25-26,29,39H,1 3,16-19H2,1-2H3,(H,36,40) /t25-,26+,29-/m0/s1; IAINWMUGEQGIGE-HFASVGIHSA-N |
CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O )[C@@H]2CN(C(=O)O2)c3cccc(c3)C(F)(F)F)O) S(=O)(=O)c4ccc5c(c4)OCO5; CC(C)CN(C[C@@H ](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O )O2)c3cccc(c3)C(F)(F)F)[S](=O)(=O)c4ccc5 OCOc5c4; CC(C)CN(C[CH](O)[CH](Cc1ccccc1) NC(=O)[CH]2CN(C(=O)O2)c3cccc(c3)C(F)(F)F )[S](=O)(=O)c4ccc5OCOc5c4; CC(C)CN(CC(C( Cc1ccccc1)NC(=O)C2CN(C(=O)O2)c3cccc(c3)C (F)(F)F)O)S(=O)(=O)c4ccc5c(c4)OCO5; FC(F )(F)c1cc(ccc1)N5C(=O)OC(C(=O)NC(Cc2ccccc 2)C(O)CN(CC(C)C)S(=O)(=O)c3ccc4OCOc4c3)C 5 |
5S)-N-[(1S,2R)-3-[(1,3-Benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-2-oxo-3-[3-(tr ifluoromethyl)phenyl]-5-oxazolidinecarboxamide; (5S)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2-oxo-3-[3-(trifluoro methyl)phenyl]-1,3-oxazolidine-5-carboxamide |
| 30571 | K62 CHEMBL220078 ZINC000043315966 |
2 | C33 H37 N3 O9 S | InChI=1S/C33H37N3O9S/c1-2 1(2)17-35(46(41,42)26-12- 13-29-30(16-26)44-20-43-2 9)18-28(38)27(14-23-8-5-4 -6-9-23)34-32(39)31-19-36 (33(40)45-31)25-11-7-10-2 4(15-25)22(3)37/h4-13,15- 16,21,27-28,31,38H,14,17- 20H2,1-3H3,(H,34,39)/t27- ,28+,31-/m0/s1; GNJDFMNCMAQPGN-QXIHQKPUSA-N |
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O) [C@@H]2CN(C(=O)O2)c3cccc(c3)C(C)=O)[S](= O)(=O)c4ccc5OCOc5c4; CC(C)C[N@@](C[C@H]( [C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2) c3cccc(c3)C(=O)C)O)S(=O)(=O)c4ccc5c(c4)O CO5; CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(= O)[CH]2CN(C(=O)O2)c3cccc(c3)C(C)=O)[S](= O)(=O)c4ccc5OCOc5c4; O=C(c1cc(ccc1)N5C(= O)OC(C(=O)NC(Cc2ccccc2)C(O)CN(CC(C)C)S(= O)(=O)c3ccc4OCOc4c3)C5)C; CC(C)CN(CC(C(C c1ccccc1)NC(=O)C2CN(C(=O)O2)c3cccc(c3)C( =O)C)O)S(=O)(=O)c4ccc5c(c4)OCO5 |
(5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)pr opyl]-2-oxo-5-oxazolidinecarboxamide; (5S)-3-(3-acetylphenyl)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2- oxo-1,3-oxazolidine-5-carboxamide |
| 30572 | K63 CHEMBL248380 ZINC000028897558 |
4 | C27 H22 F N3 O3 | InChI=1S/C27H22FN3O3/c1-3 -34-24-7-5-4-6-20(24)17-8 -10-18(11-9-17)25-22(15-2 9)26(30-16(2)27(32)33)21- 14-19(28)12-13-23(21)31-2 5/h4-14,16H,3H2,1-2H3,(H, 30,31)(H,32,33)/t16-/m1/s 1; SXFYSRMCZRZBKE-MRXNPFEDSA-N |
CCOc1ccccc1c2ccc(cc2)c3c(c(c4cc(ccc4n3)F )N[C@H](C)C(=O)O)C#N; CCOc1ccccc1c2ccc(c c2)c3c(c(c4cc(ccc4n3)F)NC(C)C(=O)O)C#N; CCOc1ccccc1c2ccc(cc2)c3nc4ccc(F)cc4c(N[C @H](C)C(O)=O)c3C#N; O=C(O)C(C)Nc1c2cc(F) ccc2nc(c1C#N)c1ccc(cc1)c1ccccc1OCC; CCOc 1ccccc1c2ccc(cc2)c3nc4ccc(F)cc4c(N[CH](C )C(O)=O)c3C#N |
N-[3-cyano-2-(2'-ethoxy[1,1'-biphenyl]-4-yl)-6-fluoroquinolin-4-yl]-D-alanine |
| 30573 | K64 ZINC000058638741 |
0 | C32 H37 N3 O5 S | InChI=1S/C32H37N3O5S/c1-2 0-11-8-9-14-23(20)18-33-3 0(39)28-32(3,4)41-19-35(2 8)31(40)27(37)25(17-22-12 -6-5-7-13-22)34-29(38)24- 15-10-16-26(36)21(24)2/h5 -16,25,28,31,36,40H,17-19 H2,1-4H3,(H,33,39)(H,34,3 8)/t25-,28+,31+/m0/s1; WPVYXAHRMQZVED-BOBPPRSMSA-N |
O=C(NCc1ccccc1C)C4N(C(O)C(=O)C(NC(=O)c2c ccc(O)c2C)Cc3ccccc3)CSC4(C)C; Cc1ccccc1C NC(=O)[CH]2N(CSC2(C)C)[CH](O)C(=O)[CH](C c3ccccc3)NC(=O)c4cccc(O)c4C; Cc1ccccc1CN C(=O)[C@H]2N(CSC2(C)C)[C@H](O)C(=O)[C@H] (Cc3ccccc3)NC(=O)c4cccc(O)c4C; Cc1ccccc1 CNC(=O)[C@@H]2C(SC[N@]2C(C(=O)[C@H](Cc3c cccc3)NC(=O)c4cccc(c4C)O)O)(C)C; Cc1cccc c1CNC(=O)C2C(SCN2C(C(=O)C(Cc3ccccc3)NC(= O)c4cccc(c4C)O)O)(C)C |
3-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL-BUTYRYL]-5,5- DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID 2-METHYL-BENZYLAMIDE; (R)-N-(2-METHYLBENZYL)-3-[(2S,3S)-2-HYDROXY-3-(3-HYDROXY-2-METHYLBENZOYL) AMINO-4-PHENYLBUTANOYL]-5,5-DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXAMIDE |
| 30574 | K65 | 1 | C14 H13 N3 O S | InChI=1S/C14H13N3OS/c1-2- 13(18)17-11-6-4-3-5-10(11 )9-7-12(14(15)16)19-8-9/h 2-8H,1H2,(H3,15,16)(H,17, 18); FAZZESJAJBOANK-UHFFFAOYSA-N |
NC(=N)c1scc(c1)c2ccccc2NC(=O)C=C; C=CC(= O)Nc1ccccc1c2cc(sc2)C(=N)N; [H]/N=C(\c1c c(cs1)c2ccccc2NC(=O)C=C)/N |
~{N}-[2-(5-carbamimidoylthiophen-3-yl)phenyl]prop-2-enamide |
| 30575 | K66 CHEMBL1233807 ZINC000058638742 |
1 | C11 H9 Br4 N3 O2 | InChI=1S/C11H9Br4N3O2/c1- 17(2)11-16-9-7(14)5(12)6( 13)8(15)10(9)18(11)3-4(19 )20/h3H2,1-2H3,(H,19,20); PHAOTASRLQMKBE-UHFFFAOYSA-N |
CN(C)c1nc2c(n1CC(=O)O)c(c(c(c2Br)Br)Br)B r; CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2n1CC( O)=O |
[4,5,6,7-tetrabromo-2-(dimethylamino)-1H-benzimidazol-1-yl]acetic acid |
| 30576 | K67 CHEMBL3948237 ZINC000584905574 |
2 | C29 H30 N2 O7 S2 | InChI=1S/C29H30N2O7S2/c1- 4-37-22-10-14-24(15-11-22 )39(33,34)30-28-19-21(18- 20(3)32)29(27-9-7-6-8-26( 27)28)31-40(35,36)25-16-1 2-23(13-17-25)38-5-2/h6-1 7,19,30-31H,4-5,18H2,1-3H 3; VUIVGOOWLHGDPZ-UHFFFAOYSA-N |
CCOc1ccc(cc1)S(=O)(=O)Nc2cc(c(c3c2cccc3) NS(=O)(=O)c4ccc(cc4)OCC)CC(=O)C; CCOc1cc c(cc1)[S](=O)(=O)Nc2cc(CC(C)=O)c(N[S](=O )(=O)c3ccc(OCC)cc3)c4ccccc24; O=S(=O)(Nc 2c1ccccc1c(cc2CC(C)=O)NS(=O)(=O)c3ccc(cc 3)OCC)c4ccc(cc4)OCC |
N,N'-[2-(2-oxopropyl)naphthalene-1,4-diyl]bis(4-ethoxybenzenesulfonamide) |
| 30577 | K68 CHEMBL594575 ZINC000045351746 |
1 | C9 H4 Br4 N2 O2 | InChI=1S/C9H4Br4N2O2/c10- 4-5(11)7(13)9-8(6(4)12)14 -2-15(9)1-3(16)17/h2H,1H2 ,(H,16,17); WIMPWBKZHKEQQS-UHFFFAOYSA-N |
c1nc2c(n1CC(=O)O)c(c(c(c2Br)Br)Br)Br; OC (=O)Cn1cnc2c(Br)c(Br)c(Br)c(Br)c12 |
(4,5,6,7-tetrabromo-1H-benzimidazol-1-yl)acetic acid |
| 30578 | K69 ZINC000006794095 |
1 | C17 H20 N6 O2 | InChI=1S/C17H20N6O2/c1-21 -13-4-3-12(9-14(13)22(2)1 7(21)24)20-15-10-16(19-11 -18-15)23-5-7-25-8-6-23/h 3-4,9-11H,5-8H2,1-2H3,(H, 18,19,20); VTZPEUOJZAUNMQ-UHFFFAOYSA-N |
CN1c2ccc(cc2N(C1=O)C)Nc3cc(ncn3)N4CCOCC4 ; CN1C(=O)N(C)c2cc(Nc3cc(ncn3)N4CCOCC4)c cc12 |
1,3-dimethyl-5-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzimidazol-2-one |
| 30579 | K6B | 1 | C14 H12 N4 S | InChI=1S/C14H12N4S/c15-12 -6-2-5-10(18-12)9-4-1-3-8 -7-11(14(16)17)19-13(8)9/ h1-7H,(H2,15,18)(H3,16,17 ); WHHUOSQZAXTKQL-UHFFFAOYSA-N |
c1cc2cc(sc2c(c1)c3cccc(n3)N)C(=N)N; [H]/ N=C(/c1cc2cccc(c2s1)c3cccc(n3)N)\N; NC(= N)c1sc2c(cccc2c3cccc(N)n3)c1 |
7-(6-azanylpyridin-2-yl)-1-benzothiophene-2-carboximidamide |
| 30580 | K6C | 2 | C26 H27 N5 O3 | InChI=1S/C26H27N5O3/c1-30 (2)26(32)19-7-5-18(6-8-19 )13-14-31-17-24(28-29-31) 20-9-11-23(27-16-20)22-15 -21(33-3)10-12-25(22)34-4 /h5-12,15-17H,13-14H2,1-4 H3; IWENWSLJIVZDTH-UHFFFAOYSA-N |
COc1ccc(OC)c(c1)c2ccc(cn2)c3cn(CCc4ccc(c c4)C(=O)N(C)C)nn3; CN(C)C(=O)c1ccc(cc1)C Cn1cc(nn1)c1ccc(nc1)c1cc(OC)ccc1OC; CN(C )C(=O)c1ccc(cc1)CCn2cc(nn2)c3ccc(nc3)c4c c(ccc4OC)OC |
4-(2-{(4M)-4-[(6M)-6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1H-1,2,3-triazol-1-yl}ethyl)-N,N-dimethylbenzamide |
| 30581 | K6F CHEMBL1707141 ZINC000003126403 |
4 | C10 H9 Cl N2 | InChI=1S/C10H9ClN2/c1-6-7 (2)13-10-5-8(11)3-4-9(10) 12-6/h3-5H,1-2H3; CNNSWSHYGANWBM-UHFFFAOYSA-N |
Cc1nc2ccc(Cl)cc2nc1C; Clc1cc2nc(C)c(C)nc 2cc1; Cc1c(nc2cc(ccc2n1)Cl)C |
6-chloro-2,3-dimethylquinoxaline |
| 30582 | K6G | 12 | C24 H51 N O7 P | InChI=1S/C24H51NO7P/c1-5- 6-7-8-9-10-11-12-13-14-15 -16-17-18-24(27)30-21-23( 26)22-32-33(28,29)31-20-1 9-25(2,3)4/h23,26H,5-22H2 ,1-4H3,(H,28,29); SCBAYHQXYOJTRE-UHFFFAOYSA-N |
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC C[N](C)(C)C)O; CCCCCCCCCCCCCCCC(=O)OCC(C OP(=O)(O)OCC[N](C)(C)C)O; CCCCCCCCCCCCCC CC(=O)OC[C@H](O)CO[P](O)(=O)OCC[N](C)(C) C; CCCCCCCCCCCCCCCC(=O)OC[CH](O)CO[P](O) (=O)OCC[N](C)(C)C |
[(2~{R})-2-oxidanyl-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] hexadecanoate |
| 30583 | K6H | 10 | C6 H5 Cl O4 | InChI=1S/C6H5ClO4/c7-5(6( 9)10)3-1-2-4(8)11-3/h1-3, 5H,(H,9,10)/t3-,5+/m1/s1; KGCZGOVWTWDEQD-WUJLRWPWSA-N |
C1=CC(=O)O[C@H]1[C@@H](C(=O)O)Cl; OC(=O) [C@@H](Cl)[C@@H]1OC(=O)C=C1; C1=CC(=O)OC 1C(C(=O)O)Cl; O=C1OC(C=C1)C(Cl)C(=O)O; O C(=O)[CH](Cl)[CH]1OC(=O)C=C1 |
(2S)-2-chloranyl-2-[(2R)-5-oxidanylidene-2H-furan-2-yl]ethanoic acid; 5-CHLOROMUCONOLACTONE |
| 30584 | K6I ZINC000006818638 |
1 | C19 H20 F N5 O2 S | InChI=1S/C19H20FN5O2S/c1- 12(2)7-10-25-18(27)16-17( 22-9-8-21-16)24-19(25)28- 11-15(26)23-14-6-4-3-5-13 (14)20/h3-6,8-9,12H,7,10- 11H2,1-2H3,(H,23,26); SNKVFQSPLUKPPE-UHFFFAOYSA-N |
CC(C)CCN1C(=O)c2c(nccn2)N=C1SCC(=O)Nc3cc ccc3F; CC(C)CCN1C(=O)c2nccnc2N=C1SCC(=O) Nc3ccccc3F |
~{N}-(2-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxidanylidene-pteridin-2-yl]sulfanyl-ethanamide |
| 30585 | K6K ZINC000584905568 |
2 | C26 H30 N10 O3 | InChI=1S/C26H30N10O3/c1-3 3(23-10-8-21-27-29-25(37- 2)35(21)31-23)16-17-39-20 -6-4-18(5-7-20)19-12-14-3 4(15-13-19)24-11-9-22-28- 30-26(38-3)36(22)32-24/h4 -11,19H,12-17H2,1-3H3; LQHDIGAYVSAVRJ-UHFFFAOYSA-N |
COc1nnc2ccc(nn12)N(C)CCOc3ccc(cc3)C4CCN( CC4)c5ccc6nnc(OC)n6n5; CN(CCOc1ccc(cc1)C 2CCN(CC2)c3ccc4nnc(n4n3)OC)c5ccc6nnc(n6n 5)OC |
3-methoxy-N-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine |
| 30586 | K6L | 6 | C20 H34 N O6 P | InChI=1S/C20H34NO6P/c1-2- 3-4-5-10-17-11-6-7-12-18( 17)13-8-9-14-20(23)21-19( 15-22)16-27-28(24,25)26/h 6-7,11-12,19,22H,2-5,8-10 ,13-16H2,1H3,(H,21,23)(H2 ,24,25,26)/t19-/m1/s1; LYWONSBDWRVEKO-LJQANCHMSA-N |
CCCCCCc1ccccc1CCCCC(=O)N[CH](CO)CO[P](O) (O)=O; CCCCCCc1ccccc1CCCCC(=O)N[C@H](CO) COP(=O)(O)O; CCCCCCc1ccccc1CCCCC(=O)NC(C O)COP(=O)(O)O; CCCCCCc1ccccc1CCCCC(=O)N[ C@H](CO)CO[P](O)(O)=O |
[(2~{R})-2-[5-(2-hexylphenyl)pentanoylamino]-3-oxidanyl-propyl] dihydrogen phosphate |
| 30587 | K6M CHEMBL4164098 ZINC000261175373 |
2 | C15 H21 F3 N2 O | InChI=1S/C15H21F3N2O/c1-1 4(2,3)20-9-5-8-19-13(21)1 1-6-4-7-12(10-11)15(16,17 )18/h4,6-7,10,20H,5,8-9H2 ,1-3H3,(H,19,21); UTBTYWGTMLPLJP-UHFFFAOYSA-N |
N(CCCNC(C)(C)C)C(c1cc(ccc1)C(F)(F)F)=O; CC(C)(C)NCCCNC(=O)c1cccc(c1)C(F)(F)F |
N-[3-(tert-butylamino)propyl]-3-(trifluoromethyl)benzamide |
| 30588 | K6N | 1 | C13 H13 N5 S | InChI=1S/C13H13N5S/c1-7-6 -18(17-13(7)16)9-4-2-3-8- 5-10(12(14)15)19-11(8)9/h 2-6H,1H3,(H3,14,15)(H2,16 ,17); WSXJHZMHUGMEOM-UHFFFAOYSA-N |
[H]/N=C(\c1cc2cccc(c2s1)n3cc(c(n3)N)C)/N ; Cc1cn(nc1N)c2cccc3c2sc(c3)C(=N)N; Cc1c n(nc1N)c2cccc3cc(sc23)C(N)=N |
7-(3-azanyl-4-methyl-pyrazol-1-yl)-1-benzothiophene-2-carboximidamide |
| 30589 | K6O | 4 | C19 H23 N7 O4 S | InChI=1S/C19H23N7O4S/c1-4 -30-19(29)24-18(31)23-14- 9-12(8-11(2)21-14)22-16(2 7)15-13(10-20-25(15)3)17( 28)26-6-5-7-26/h8-10H,4-7 H2,1-3H3,(H3,21,22,23,24, 27,29,31); UHLROZKZSVFHAY-UHFFFAOYSA-N |
CCOC(=O)NC(=S)Nc1cc(cc(n1)C)NC(=O)c2c(cn n2C)C(=O)N3CCC3; CCOC(=O)NC(=S)Nc1cc(NC( =O)c2n(C)ncc2C(=O)N3CCC3)cc(C)n1; O=C(c1 cnn(C)c1C(=O)Nc1cc(C)nc(NC(=S)NC(=O)OCC) c1)N1CCC1 |
ethyl [(4-{[4-(azetidine-1-carbonyl)-1-methyl-1H-pyrazole-5-carbonyl]amino}-6-methylpyridin-2-yl)carbamothioyl]carbamate |
| 30590 | K6P CHEMBL4160535 ZINC000007596115 |
10 | C14 H21 I N2 O | InChI=1S/C14H21IN2O/c1-14 (2,3)17-9-5-8-16-13(18)11 -6-4-7-12(15)10-11/h4,6-7 ,10,17H,5,8-9H2,1-3H3,(H, 16,18); YKQSWTFGSUNNEI-UHFFFAOYSA-N |
CC(C)(C)NCCCNC(=O)c1cccc(c1)I; CC(C)(C)N CCCNC(=O)c1cccc(I)c1; N(C(c1cc(ccc1)I)=O )CCCNC(C)(C)C |
N-[3-(tert-butylamino)propyl]-3-iodobenzamide |
| 30591 | K6Q | 2 | C16 H20 F N | InChI=1S/C16H20FN/c1-2-11 -18-12-9-15(10-13-18)4-3- 14-5-7-16(17)8-6-14/h2-8, 11,15H,9-10,12-13H2,1H3/b 4-3+,11-2+; MSBXCAPJLPROOO-FRKQTSRXSA-N |
CC=CN1CCC(CC1)C=Cc2ccc(F)cc2; C/C=C/N1CC C(CC1)/C=C/c2ccc(cc2)F; CC=CN1CCC(CC1)C= Cc2ccc(cc2)F; C\C=C\N1CCC(CC1)\C=C\c2ccc (F)cc2 |
4-[(~{E})-2-(4-fluorophenyl)ethenyl]-1-[(~{E})-prop-1-enyl]piperidine |
| 30592 | K6R CHEMBL1727323 ZINC000019093700 |
1 | C13 H10 Cl N3 | InChI=1S/C13H10ClN3/c14-1 3-11(8-15)12(6-7-16-13)17 -9-10-4-2-1-3-5-10/h1-7H, 9H2,(H,16,17); CITZANXHXWMHOG-UHFFFAOYSA-N |
Clc1nccc(NCc2ccccc2)c1C#N; c1ccc(cc1)CNc 2ccnc(c2C#N)Cl |
2-chloranyl-4-[(phenylmethyl)amino]pyridine-3-carbonitrile |
| 30593 | K6S CHEMBL4170666 ZINC000261086029 |
10 | C17 H28 N2 O | InChI=1S/C17H28N2O/c1-13( 2)14-8-6-9-15(12-14)16(20 )18-10-7-11-19-17(3,4)5/h 6,8-9,12-13,19H,7,10-11H2 ,1-5H3,(H,18,20); CNTJLQUUYDXEFL-UHFFFAOYSA-N |
N(CCCNC(C)(C)C)C(c1cc(C(C)C)ccc1)=O; CC( C)c1cccc(c1)C(=O)NCCCNC(C)(C)C |
N-[3-(tert-butylamino)propyl]-3-(propan-2-yl)benzamide |
| 30594 | K6T | 1 | C17 H16 N4 S | InChI=1S/C17H16N4S/c18-12 -7-4-8-13(9-12)21-17-14(1 0-15(22-17)16(19)20)11-5- 2-1-3-6-11/h1-10,21H,18H2 ,(H3,19,20); LZGYXCFYIGRPJS-UHFFFAOYSA-N |
c1ccc(cc1)c2cc(sc2Nc3cccc(c3)N)C(=N)N; [ H]/N=C(\c1cc(c(s1)Nc2cccc(c2)N)c3ccccc3) /N; NC(=N)c1sc(Nc2cccc(N)c2)c(c1)c3ccccc 3 |
5-[(3-aminophenyl)amino]-4-phenyl-thiophene-2-carboximidamide |
| 30595 | K6U ZINC000013608846 |
7 | C9 H8 N2 O2 | InChI=1S/C9H8N2O2/c1-12-8 -5-3-2-4-7(8)9-11-10-6-13 -9/h2-6H,1H3; CMZBFAJLBDAJMC-UHFFFAOYSA-N |
COc1ccccc1c2nnco2; COc1ccccc1c1nnco1; CO c1ccccc1c2ocnn2 |
(2M)-2-(2-methoxyphenyl)-1,3,4-oxadiazole |
| 30596 | K6V | 1 | C7 H15 N O2 | InChI=1S/C7H15NO2/c1-3-4- 7(10)8-6(2)5-9/h6,9H,3-5H 2,1-2H3,(H,8,10)/t6-/m0/s 1; LQLCVBWKNBEZHW-LURJTMIESA-N |
CCCC(=O)NC(C)CO; C(C(C)NC(CCC)=O)O; CCCC (=O)N[CH](C)CO; CCCC(=O)N[C@@H](C)CO |
N-[(2S)-1-hydroxypropan-2-yl]butanamide |
| 30597 | K6W | 1 | C18 H16 N2 S | InChI=1S/C18H16N2S/c19-18 (20)17-12-15(14-9-5-2-6-1 0-14)16(21-17)11-13-7-3-1 -4-8-13/h1-10,12H,11H2,(H 3,19,20); NINSVBHVKFSPEZ-UHFFFAOYSA-N |
[H]/N=C(/c1cc(c(s1)Cc2ccccc2)c3ccccc3)\N ; NC(=N)c1sc(Cc2ccccc2)c(c1)c3ccccc3; c1 ccc(cc1)Cc2c(cc(s2)C(=N)N)c3ccccc3 |
4-phenyl-5-(phenylmethyl)thiophene-2-carboximidamide |
| 30598 | K6X ZINC000058638743 |
1 | C7 H Br5 N2 | InChI=1S/C7HBr5N2/c8-2-1- 6(13-14-7(1)12)5(11)4(10) 3(2)9/h(H,13,14); WQPXVZWNOLUBMY-UHFFFAOYSA-N |
c12c(c(c(c(c1Br)Br)Br)Br)[nH]nc2Br; Brc1 n[nH]c2c(Br)c(Br)c(Br)c(Br)c12 |
3,4,5,6,7-pentabromo-1H-indazole |
| 30599 | K6Y | 2 | C24 H22 F N5 O4 | InChI=1S/C24H22FN5O4/c1-1 1-6-18(29-34-11)24(2,33)5 -4-12-9-16-15(10-17(12)25 )13-7-14(8-13)30-20(23(32 )27-3)19(21(26)31)28-22(1 6)30/h6,9-10,13-14,33H,7- 8H2,1-3H3,(H2,26,31)(H,27 ,32)/t13-,14+,24-/m1/s1; GFVXWRXUSFUWQS-QWJLCTJOSA-N |
Cc1cc(no1)C(C)(C#Cc2cc-3c(cc2F)C4CC(C4)n 5c3nc(c5C(=O)NC)C(=O)N)O; CNC(=O)c1n2C3C C(C3)c4cc(F)c(cc4c2nc1C(N)=O)C#C[C](C)(O )c5cc(C)on5; CNC(=O)c1n2C3CC(C3)c4cc(F)c (cc4c2nc1C(N)=O)C#C[C@@](C)(O)c5cc(C)on5 ; c1(cc(C)on1)C(C)(O)C#Cc2c(cc3c(c2)c5n( C4CC3C4)c(c(n5)C(N)=O)C(=O)NC)F; Cc1cc(n o1)[C@@](C)(C#Cc2cc-3c(cc2F)C4CC(C4)n5c3 nc(c5C(=O)NC)C(=O)N)O |
(5s,7s)-9-fluoro-10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-yn-1-yl]-N~3~-methyl-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide |
| 30600 | K6Z | 2 | C17 H15 N3 S | InChI=1S/C17H15N3S/c18-16 (19)15-11-14(12-7-3-1-4-8 -12)17(21-15)20-13-9-5-2- 6-10-13/h1-11,20H,(H3,18, 19); FFGGPXCGNYDJGA-UHFFFAOYSA-N |
NC(=N)c1sc(Nc2ccccc2)c(c1)c3ccccc3; [H]/ N=C(\c1cc(c(s1)Nc2ccccc2)c3ccccc3)/N; c1 ccc(cc1)c2cc(sc2Nc3ccccc3)C(=N)N |
4-phenyl-5-phenylazanyl-thiophene-2-carboximidamide |