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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 31201 | KOV CHEMBL1436 DB01112 ZINC000003871978 |
1 | C16 H16 N4 O8 S | InChI=1S/C16H16N4O8S/c1-2 6-19-9(8-3-2-4-27-8)12(21 )18-10-13(22)20-11(15(23) 24)7(5-28-16(17)25)6-29-1 4(10)20/h2-4,10,14H,5-6H2 ,1H3,(H2,17,25)(H,18,21)( H,23,24)/b19-9-/t10-,14-/ m1/s1; JFPVXVDWJQMJEE-IZRZKJBUSA-N |
CON=C(C(=O)N[CH]1[CH]2SCC(=C(N2C1=O)C(O) =O)COC(N)=O)c3occc3; O=C(O)C=2N3C(=O)C(N C(=O)C(=N\OC)/c1occc1)C3SCC=2COC(=O)N; C O/N=C(/c1ccco1)\C(=O)N[C@H]2[C@@H]3N(C2= O)C(=C(CS3)COC(=O)N)C(=O)O; CO/N=C(C(=O) N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)COC(N) =O)/c3occc3; CON=C(c1ccco1)C(=O)NC2C3N(C 2=O)C(=C(CS3)COC(=O)N)C(=O)O |
(6R,7R)-3-[(carbamoyloxy)methyl]-7-{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; Cefuroxime |
| 31202 | KOW | 1 | C20 H26 F N3 O9 S | InChI=1S/C20H26FN3O9S/c21 -9-3-1-2-8(4-9)10-5-24(23 -22-10)13-14(27)11(6-25)3 2-19(16(13)29)34-20-18(31 )17(30)15(28)12(7-26)33-2 0/h1-5,11-20,25-31H,6-7H2 /t11-,12-,13+,14+,15-,16- ,17+,18-,19+,20+/m1/s1; PZQVUALSHLQTOK-CPMKIQJPSA-N |
OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]( [CH]2O)n3cc(nn3)c4cccc(F)c4)[CH](O)[CH]( O)[CH]1O; c1cc(cc(c1)F)c2cn(nn2)C3C(C(OC (C3O)SC4C(C(C(C(O4)CO)O)O)O)CO)O; c1cc(c c(c1)F)c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H] ([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@@H]([C@ H](O4)CO)O)O)O)CO)O; OC[C@H]1O[C@@H](S[C @@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3 cc(nn3)c4cccc(F)c4)[C@H](O)[C@@H](O)[C@@ H]1O |
(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol |
| 31203 | KOX | 2 | C11 H9 Cl N2 O S | InChI=1S/C11H9ClN2OS/c12- 9-4-2-1-3-8(9)7-16-10-5-6 -13-11(15)14-10/h1-4,6H,5 ,7H2; QZJFKUCKQQRGHU-UHFFFAOYSA-N |
c1ccc(c(c1)CSC2=NC(=O)N=CC2)Cl; Clc1cccc c1CSC2=NC(=O)N=CC2 |
4-[(2-chlorophenyl)methylsulfanyl]-5~{H}-pyrimidin-2-one |
| 31204 | KOY | 1 | C26 H25 N5 O7 | InChI=1S/C26H25N5O7/c27-2 3-20-24(29-12-28-23)31(13 -30-20)25-22(34)21(33)19( 38-25)11-37-15-5-3-4-14(1 0-15)8-9-18(32)16-6-1-2-7 -17(16)26(35)36/h1-7,10,1 2-13,19,21-22,25,33-34H,8 -9,11H2,(H,35,36)(H2,27,2 8,29)/t19-,21-,22-,25-/m1 /s1; GEMGRSMVWNUQGG-PTGPVQHPSA-N |
c12n(cnc1c(ncn2)N)C5OC(COc4cc(CCC(c3c(C( O)=O)cccc3)=O)ccc4)C(O)C5O; c1ccc(c(c1)C (=O)CCc2cccc(c2)OCC3C(C(C(O3)n4cnc5c4ncn c5N)O)O)C(=O)O; Nc1ncnc2n(cnc12)[C@@H]3O [C@H](COc4cccc(CCC(=O)c5ccccc5C(O)=O)c4) [C@@H](O)[C@H]3O; c1ccc(c(c1)C(=O)CCc2cc cc(c2)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4c nc5c4ncnc5N)O)O)C(=O)O; Nc1ncnc2n(cnc12) [CH]3O[CH](COc4cccc(CCC(=O)c5ccccc5C(O)= O)c4)[CH](O)[CH]3O |
5'-O-{3-[3-(2-carboxyphenyl)-3-oxopropyl]phenyl}adenosine |
| 31205 | KOZ | 1 | C20 H17 Cl F3 N3 O4 S | InChI=1S/C20H17ClF3N3O4S/ c21-10-2-1-3-11(6-10)32-2 0-19(30)17(18(29)15(8-28) 31-20)27-7-14(25-26-27)9- 4-12(22)16(24)13(23)5-9/h 1-7,15,17-20,28-30H,8H2/t 15-,17+,18+,19-,20-/m1/s1; MJHCQQXAUYYTBY-DABHTEOTSA-N |
OC[C@H]1O[C@H](Sc2cccc(Cl)c2)[C@H](O)[C@ H]([C@H]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4; c 1cc(cc(c1)Cl)S[C@@H]2[C@@H]([C@H]([C@H]( [C@H](O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F )O; c1cc(cc(c1)Cl)SC2C(C(C(C(O2)CO)O)n3c c(nn3)c4cc(c(c(c4)F)F)F)O; OC[CH]1O[CH]( Sc2cccc(Cl)c2)[CH](O)[CH]([CH]1O)n3cc(nn 3)c4cc(F)c(F)c(F)c4 |
(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol |
| 31206 | KP0 | 1 | C20 H24 Cl N3 O | InChI=1S/C20H24ClN3O/c21- 17-8-4-10-19(14-17)24(13- 11-16-6-2-1-3-7-16)20(25) 23-18-9-5-12-22-15-18/h4- 5,8-10,12,14-16H,1-3,6-7, 11,13H2,(H,23,25); GCADPMUYKNHGSM-UHFFFAOYSA-N |
Clc1cccc(c1)N(CCC2CCCCC2)C(=O)Nc3cccnc3; O=C(Nc1cccnc1)N(CCC1CCCCC1)c1cccc(Cl)c1 ; c1cc(cc(c1)Cl)N(CCC2CCCCC2)C(=O)Nc3ccc nc3 |
N-(3-chlorophenyl)-N-(2-cyclohexylethyl)-N'-(pyridin-3-yl)urea |
| 31207 | KP1 ZINC000000388623 |
1 | C7 H16 O2 | InChI=1S/C7H16O2/c1-6(2,8 )5-7(3,4)9/h8-9H,5H2,1-4H 3; DBTGFWMBFZBBEF-UHFFFAOYSA-N |
CC(C)(O)CC(C)(C)O; CC(C)(CC(C)(C)O)O; OC (C)(C)CC(O)(C)C |
2,4-dimethylpentane-2,4-diol |
| 31208 | KP2 CHEMBL3318803 ZINC000038997834 |
4 | C12 H11 N5 | InChI=1S/C12H11N5/c13-10- 9-8(7-4-2-1-3-5-7)6-15-11 (9)17-12(14)16-10/h1-6H,( H5,13,14,15,16,17); LEOTWBKRAWDNPV-UHFFFAOYSA-N |
Nc1nc(N)c2c([nH]cc2c3ccccc3)n1; c1ccc(cc 1)c2c[nH]c3c2c(nc(n3)N)N; n1c(c2c(nc1N)n cc2c3ccccc3)N |
5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine |
| 31209 | KP3 CHEMBL1170851 ZINC000070672951 |
1 | C28 H32 N8 O8 | InChI=1S/C28H32N8O8/c1-13 (4-5-16-21(37)19-17(9-43- 28(19)40)14(2)24(16)41-3) 6-35-7-15(33-34-35)8-42-1 0-18-22(38)23(39)27(44-18 )36-12-32-20-25(29)30-11- 31-26(20)36/h4,7,11-12,18 ,22-23,27,37-39H,5-6,8-10 H2,1-3H3,(H2,29,30,31)/b1 3-4+/t18-,22-,23-,27-/m1/ s1; KHAINKCXZBTBIV-WDLZNNHFSA-N |
COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)Cn3cc( COC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c (N)ncnc56)nn3; O=C2c1c(O)c(c(c(c1CO2)C)O C)C\C=C(/C)Cn3cc(nn3)COCC6C(O)C(C(n4cnc5 c4ncnc5N)O6)O; Cc1c2c(c(c(c1OC)C/C=C(\C) /Cn3cc(nn3)COC[C@@H]4[C@H]([C@H]([C@@H]( O4)n5cnc6c5ncnc6N)O)O)O)C(=O)OC2; Cc1c2c (c(c(c1OC)CC=C(C)Cn3cc(nn3)COCC4C(C(C(O4 )n5cnc6c5ncnc6N)O)O)O)C(=O)OC2; COc1c(C) c2COC(=O)c2c(O)c1CC=C(C)Cn3cc(COC[CH]4O[ CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)nn3 |
5'-O-({1-[(2E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-methylbut-2-en-1-yl]-1H-1,2,3-triazol-4-yl}methyl)adenosine |
| 31210 | KP5 | 1 | C20 H26 F N3 O9 S | InChI=1S/C20H26FN3O9S/c21 -9-4-2-1-3-8(9)10-5-24(23 -22-10)13-14(27)11(6-25)3 2-19(16(13)29)34-20-18(31 )17(30)15(28)12(7-26)33-2 0/h1-5,11-20,25-31H,6-7H2 /t11-,12-,13+,14+,15-,16- ,17+,18-,19+,20+/m1/s1; YTGURWPREJHRAC-CPMKIQJPSA-N |
c1ccc(c(c1)c2cn(nn2)[C@H]3[C@H]([C@H](O[ C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@@H] ([C@H](O4)CO)O)O)O)CO)O)F; OC[C@H]1O[C@@ H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H ]2O)n3cc(nn3)c4ccccc4F)[C@H](O)[C@@H](O) [C@@H]1O; c1ccc(c(c1)c2cn(nn2)C3C(C(OC(C 3O)SC4C(C(C(C(O4)CO)O)O)O)CO)O)F; OC[CH] 1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O )n3cc(nn3)c4ccccc4F)[CH](O)[CH](O)[CH]1O |
(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(2-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol |
| 31211 | KP6 ZINC000019090604 |
12 | C8 H14 N2 O | InChI=1S/C8H14N2O/c1-6-8( 4-5-11)7(2)10(3)9-6/h11H, 4-5H2,1-3H3; QESMYIFDOLAREQ-UHFFFAOYSA-N |
OCCc1c(nn(c1C)C)C; Cn1nc(C)c(CCO)c1C; Cc 1c(c(n(n1)C)C)CCO |
2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethanol |
| 31212 | KP8 | 1 | C20 H18 F3 N3 O4 S | InChI=1S/C20H18F3N3O4S/c2 1-12-6-10(7-13(22)16(12)2 3)14-8-26(25-24-14)17-18( 28)15(9-27)30-20(19(17)29 )31-11-4-2-1-3-5-11/h1-8, 15,17-20,27-29H,9H2/t15-, 17+,18+,19-,20-/m1/s1; QOSVQZAABZLGFI-DABHTEOTSA-N |
c1ccc(cc1)S[C@@H]2[C@@H]([C@H]([C@H]([C@ H](O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O; OC[CH]1O[CH](Sc2ccccc2)[CH](O)[CH]([CH] 1O)n3cc(nn3)c4cc(F)c(F)c(F)c4; OC[C@H]1O [C@H](Sc2ccccc2)[C@H](O)[C@H]([C@H]1O)n3 cc(nn3)c4cc(F)c(F)c(F)c4; c1ccc(cc1)SC2C (C(C(C(O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F) F)O |
(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-phenylsulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol |
| 31213 | KP9 | 20 | C33 H36 N4 O6 | InChI=1S/C33H36N4O6/c1-7- 20-19(6)32(42)37-27(20)14 -25-18(5)23(10-12-31(40)4 1)29(35-25)15-28-22(9-11- 30(38)39)17(4)24(34-28)13 -26-16(3)21(8-2)33(43)36- 26/h8-9,11,14-15,26,35H,2 ,7,10,12-13H2,1,3-6H3,(H, 36,43)(H,37,42)(H,38,39)( H,40,41)/b11-9+,27-14-,28 -15-/t26-/m1/s1; DWOKJMXOEBXRPB-ZHKKBVGESA-N |
CCC\1=C(C(=O)N/C1=C\c2c(c(c([nH]2)/C=C\3 /C(=C(C(=N3)C[C@@H]4C(=C(C(=O)N4)C=C)C)C )/C=C/C(=O)O)CCC(=O)O)C)C; CCC1=C(C(=O)N C1=Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)CC4C(=C (C(=O)N4)C=C)C)C)C=CC(=O)O)CCC(=O)O)C)C; O=C(O)CCc1c(C)c(/C=C2\NC(=O)C(C)=C2CC)[ NH]c1/C=C1\N=C(CC2NC(=O)C(C=C)=C2C)C(C)= C1/C=C/C(=O)O; CCC1=C(C)C(=O)NC1=Cc2[nH] c(C=C3N=C(C[CH]4NC(=O)C(=C4C)C=C)C(=C3C= CC(O)=O)C)c(CCC(O)=O)c2C; CCC/1=C(C)C(=O )NC/1=C/c2[nH]c(/C=C/3N=C(C[C@H]4NC(=O)C (=C4C)C=C)C(=C/3/C=C/C(O)=O)C)c(CCC(O)=O )c2C |
Bilin 618 (single linked); (1R,4S,5R)-3-(BENZO[B]THIOPHEN-2-YL)METHOXY-1,4,5-TRIHYDROXY-2-(THIEN-2-YL)METHYLCYCLOHEX-2-EN-1-CARBOXYLATE |
| 31214 | KPA ZINC000024687891 |
1 | C5 H9 O6 P | InChI=1S/C5H9O6P/c6-4(5(7 )8)2-1-3-12(9,10)11/h1-3H 2,(H,7,8)(H2,9,10,11); UFXCSKVWNXIICO-UHFFFAOYSA-N |
C(CC(=O)C(=O)O)CP(=O)(O)O; OC(=O)C(=O)CC C[P](O)(O)=O; O=C(C(=O)O)CCCP(=O)(O)O |
2-OXO-5-PHOSPHONOPENTANOIC ACID |
| 31215 | KPB | 1 | C20 H17 F4 N3 O4 S | InChI=1S/C20H17F4N3O4S/c2 1-10-2-1-3-11(6-10)32-20- 19(30)17(18(29)15(8-28)31 -20)27-7-14(25-26-27)9-4- 12(22)16(24)13(23)5-9/h1- 7,15,17-20,28-30H,8H2/t15 -,17+,18+,19-,20-/m1/s1; KBRYUNRFSOLXEK-DABHTEOTSA-N |
c1cc(cc(c1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c 4cc(c(c(c4)F)F)F)O)F; c1cc(cc(c1)S[C@@H] 2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(n n3)c4cc(c(c(c4)F)F)F)O)F; OC[CH]1O[CH](S c2cccc(F)c2)[CH](O)[CH]([CH]1O)n3cc(nn3) c4cc(F)c(F)c(F)c4; OC[C@H]1O[C@H](Sc2ccc c(F)c2)[C@H](O)[C@H]([C@H]1O)n3cc(nn3)c4 cc(F)c(F)c(F)c4 |
(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol |
| 31216 | KPC DB03163 ZINC000001532281 |
7 | C5 H10 O4 S2 | InChI=1S/C5H10O4S2/c1-5(6 )4-10-2-3-11(7,8)9/h2-4H2 ,1H3,(H,7,8,9); CRNXHFXAXBWIRH-UHFFFAOYSA-N |
CC(=O)CSCCS(=O)(=O)O; CC(=O)CSCC[S](O)(= O)=O; O=S(=O)(O)CCSCC(=O)C |
(2-[2-KETOPROPYLTHIO]ETHANESULFONATE |
| 31217 | KPF ZINC000263621204 |
0 | C9 H15 F N2 O4 | InChI=1S/C9H15FN2O4/c10-5 -7(9(15)16)12-4-2-1-3-6(1 1)8(13)14/h6H,1-5,11H2,(H ,13,14)(H,15,16)/b12-7+/t 6-/m0/s1; WXGQZGWULWCASD-AVIBYBNCSA-N |
C(CC/N=C(\CF)/C(=O)O)C[C@@H](C(=O)O)N; N [CH](CCCCN=C(CF)C(O)=O)C(O)=O; N[C@@H](C CCCN=C(CF)C(O)=O)C(O)=O; C(CCN=C(CF)C(=O )O)CC(C(=O)O)N |
N-(1-carboxy-2-fluoro-ethenyl) lysine |
| 31218 | KPG ZINC000098209084 |
5 | C6 H13 O10 P | InChI=1S/C6H13O10P/c7-2(1 -16-17(13,14)15)3(8)4(9)5 (10)6(11)12/h3-6,8-12H,1H 2,(H2,13,14,15)/t3-,4+,5+ /m1/s1; GGBBRMAUDBKNLU-WISUUJSJSA-N |
C(C(=O)[C@H]([C@@H]([C@@H](C(O)O)O)O)O)O P(=O)(O)O; C(C(=O)C(C(C(C(O)O)O)O)O)OP(= O)(O)O; OC(O)[CH](O)[CH](O)[CH](O)C(=O)C O[P](O)(O)=O; OC(O)[C@@H](O)[C@@H](O)[C@ H](O)C(=O)CO[P](O)(O)=O |
[(3S,4R,5S)-3,4,5,6,6-pentahydroxy-2-oxo-hexyl] dihydrogen phosphate |
| 31219 | KPH ZINC000005410581 |
0 | C5 H15 N2 O3 P | InChI=1S/C5H15N2O3P/c6-4- 2-1-3-5(7)11(8,9)10/h5H,1 -4,6-7H2,(H2,8,9,10)/t5-/ m1/s1; LKFHLBGDPDYWSG-RXMQYKEDSA-N |
C(CCN)CC(N)P(=O)(O)O; C(CCN)C[C@H](N)P(= O)(O)O; O=P(O)(O)C(N)CCCCN; NCCCC[C@H](N )[P](O)(O)=O; NCCCC[CH](N)[P](O)(O)=O |
[(1R)-1,5-diaminopentyl]phosphonic acid |
| 31220 | KPI ZINC000058650743 |
0 | C9 H16 N2 O4 | InChI=1S/C9H16N2O4/c1-6(8 (12)13)11-5-3-2-4-7(10)9( 14)15/h7H,2-5,10H2,1H3,(H ,12,13)(H,14,15)/b11-6+/t 7-/m0/s1; JXBWDTJQFXOTMZ-KEXZDQNZSA-N |
CC(=NCCCC[CH](N)C(O)=O)C(O)=O; CC(=NCCCC [C@H](N)C(O)=O)C(O)=O; C/C(=N\CCCC[C@@H] (C(=O)O)N)/C(=O)O; CC(=NCCCCC(C(=O)O)N)C (=O)O; OC(C(N)CCCC\N=C(/C)C(O)=O)=O |
(2S)-2-amino-6-[(1-hydroxy-1-oxo-propan-2-ylidene)amino]hexanoic acid |
| 31221 | KPJ CHEMBL4532683 |
4 | C21 H27 F2 N3 | InChI=1S/C21H27F2N3/c1-14 -10-17(25-20(24)11-14)7-6 -16-12-15(13-19(22)21(16) 23)5-8-18-4-3-9-26(18)2/h 10-13,18H,3-9H2,1-2H3,(H2 ,24,25)/t18-/m1/s1; DWIFPRVVASXUJK-GOSISDBHSA-N |
CN1CCC[C@@H]1CCc2cc(F)c(F)c(CCc3cc(C)cc( N)n3)c2; Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)C C[C@H]3CCCN3C; c3(CCc1cc(cc(N)n1)C)cc(CC C2CCCN2C)cc(c3F)F; Cc1cc(nc(c1)N)CCc2cc( cc(c2F)F)CCC3CCCN3C; CN1CCC[CH]1CCc2cc(F )c(F)c(CCc3cc(C)cc(N)n3)c2 |
6-[2-(2,3-difluoro-5-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine |
| 31222 | KPK CHEMBL1807642 ZINC000034608219 |
1 | C21 H20 N2 O2 S2 | InChI=1S/C21H20N2O2S2/c1- 14-6-4-9-18-20(14)15(13-2 7-18)12-23-17-8-3-2-7-16( 17)22-21(23)26-11-5-10-19 (24)25/h2-4,6-9,13H,5,10- 12H2,1H3,(H,24,25); YSOMBHFITHOMPW-UHFFFAOYSA-N |
Cc1cccc2scc(Cn3c(SCCCC(O)=O)nc4ccccc34)c 12; Cc1cccc2c1c(cs2)Cn3c4ccccc4nc3SCCCC( =O)O; O=C(O)CCCSc2nc1ccccc1n2Cc3c4c(cccc 4sc3)C |
4-({1-[(4-methyl-1-benzothiophen-3-yl)methyl]-1H-benzimidazol-2-yl}sulfanyl)butanoic acid |
| 31223 | KPL DB03795 ZINC000001532800 |
14 | C6 H10 O4 | InChI=1S/C6H10O4/c1-6(2,3 -7)4(8)5(9)10/h7H,3H2,1-2 H3,(H,9,10); PKVVTUWHANFMQC-UHFFFAOYSA-N |
CC(C)(CO)C(=O)C(=O)O; O=C(O)C(=O)C(C)(C) CO; CC(C)(CO)C(=O)C(O)=O |
KETOPANTOATE; 2-DEHYDROPANTOATE |
| 31224 | KPM | 1 | C19 H30 N2 O13 | InChI=1S/C19H30N2O13/c1-6 (23)20-10-12(25)14(8(4-22 )31-16(10)27)33-17-11(21- 7(2)24)13(26)15-9(32-17)5 -30-19(3,34-15)18(28)29/h 8-17,22,25-27H,4-5H2,1-3H 3,(H,20,23)(H,21,24)(H,28 ,29)/t8-,9-,10-,11+,12-,1 3-,14-,15-,16-,17+,19+/m1 /s1; ZDEWQEOMIIQXJL-JRZDJGMASA-N |
CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C3C(O2)COC (O3)(C)C(=O)O)O)NC(=O)C)O; CC(=O)N[C@@H] 1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[ C@H]([C@H]([C@H]3[C@H](O2)CO[C@](O3)(C)C (=O)O)O)NC(=O)C)O; CC(=O)N[C@H]1[C@H](O) O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]3CO[C@@] (C)(O[C@H]3[C@H](O)[C@@H]2NC(C)=O)C(O)=O )[C@@H]1O; CC(=O)NC1C(C(C(OC1O)CO)OC3OC2 COC(C(O)=O)(C)OC2C(O)C3NC(C)=O)O; CC(=O) N[CH]1[CH](O)O[CH](CO)[CH](O[CH]2O[CH]3C O[C](C)(O[CH]3[CH](O)[CH]2NC(C)=O)C(O)=O )[CH]1O |
2-(acetylamino)-4-O-{2-(acetylamino)-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranosyl}-2-deoxy-beta-D-glucopyranose |
| 31225 | KPN ZINC000064746691 |
0 | C16 H18 N4 O3 | InChI=1S/C16H18N4O3/c17-6 -8-20(11-16(22)23)15(21)9 -12-4-5-14(19-10-12)13-3- 1-2-7-18-13/h1-5,7,10H,6, 8-9,11,17H2,(H,22,23); AYWFQSXGKGSEHN-UHFFFAOYSA-N |
O=C(O)CN(C(=O)Cc2cnc(c1ncccc1)cc2)CCN; c 1ccnc(c1)c2ccc(cn2)CC(=O)N(CCN)CC(=O)O; NCCN(CC(O)=O)C(=O)Cc1ccc(nc1)c2ccccn2 |
N-(2-aminoethyl)-N-(2,2'-bipyridin-5-ylacetyl)glycine |
| 31226 | KPO | 1 | C37 H49 N9 O5 | InChI=1S/C37H49N9O5/c38-1 6-5-3-12-29-34(49)41-17-6 -4-13-30(46-37(39)40)35(5 0)43-23-33(48)42-22-26-9- 7-8-24(18-26)21-32(47)44- 31(36(51)45-29)20-25-14-1 5-27-10-1-2-11-28(27)19-2 5/h1-2,7-11,14-15,18-19,2 9-31H,3-6,12-13,16-17,20- 23,38H2,(H,41,49)(H,42,48 )(H,43,50)(H,44,47)(H,45, 51)(H4,39,40,46)/t29-,30+ ,31-/m0/s1; NLCKEQZZDLBRBR-YPKYBTACSA-N |
c1ccc2cc(ccc2c1)CC3C(=O)NC(C(=O)NCCCCC(C (=O)NCC(=O)NCc4cccc(c4)CC(=O)N3)NC(=N)N) CCCCN; NCCCC[CH]1NC(=O)[CH](Cc2ccc3ccccc 3c2)NC(=O)Cc4cccc(CNC(=O)CNC(=O)[CH](CCC CNC1=O)NC(N)=N)c4; NCCCC[C@@H]1NC(=O)[C@ H](Cc2ccc3ccccc3c2)NC(=O)Cc4cccc(CNC(=O) CNC(=O)[C@@H](CCCCNC1=O)NC(N)=N)c4; [H]/ N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[ C@@H](NC(=O)Cc2cccc(c2)CNC(=O)CNC1=O)Cc3 ccc4ccccc4c3)CCCCN |
1-[(8~{R},15~{S},18~{S})-15-(4-azanylbutyl)-18-(naphthalen-2-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine |
| 31227 | KPQ CHEMBL1076850 ZINC000049672458 |
1 | C4 H2 F9 N O2 S | InChI=1S/C4H2F9NO2S/c5-1( 6,3(9,10)11)2(7,8)4(12,13 )17(14,15)16/h(H2,14,15,1 6); FUVKFLJWBHVMHX-UHFFFAOYSA-N |
N[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F) F; C(C(C(F)(F)S(=O)(=O)N)(F)F)(C(F)(F)F) (F)F |
1,1,2,2,3,3,4,4,4-nonakis(fluoranyl)butane-1-sulfonamide |
| 31228 | KPR ZINC000584905595 |
8 | C5 H10 N O5 P | InChI=1S/C5H10NO5P/c1-4(6 )5(7)2-3-11-12(8,9)10/h2- 4H,6H2,1H3,(H2,8,9,10)/b3 -2+/t4-/m0/s1; RTVKPJRIOVZREZ-ZPYNKGFJSA-N |
C[C@H](N)C(=O)\C=C\O[P](O)(O)=O; C[C@@H] (C(=O)/C=C/OP(=O)(O)O)N; C[CH](N)C(=O)C= CO[P](O)(O)=O; CC(C(=O)C=COP(=O)(O)O)N |
[(~{E},4~{S})-4-azanyl-3-oxidanylidene-pent-1-enyl] dihydrogen phosphate |
| 31229 | KPS ZINC000098209085 |
3 | C9 H15 N2 O9 P | InChI=1S/C9H15N2O9P/c12-5 (1-4-2-10-9(16)11-8(4)15) 7(14)6(13)3-20-21(17,18)1 9/h2,5-7,12-14H,1,3H2,(H2 ,17,18,19)(H2,10,11,15,16 )/t5-,6+,7-/m0/s1; GIMVKTFECLUQAU-XVMARJQXSA-N |
C1=C(C(=O)NC(=O)N1)CC(C(C(COP(=O)(O)O)O) O)O; O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)C C1=CNC(=O)NC1=O; O=C1C(=CNC(=O)N1)CC(O)C (O)C(O)COP(=O)(O)O; C1=C(C(=O)NC(=O)N1)C [C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O; O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H](O)C C1=CNC(=O)NC1=O |
pseudouridine 5'-phosphate, linear; 1-deoxy-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-ribitol |
| 31230 | KPT CHEMBL362071 DB19308 ZINC000001709414 |
0 | C19 H14 N O4 | InChI=1S/C19H14NO4/c1-2-1 6-19(24-10-21-16)14-8-20- 4-3-12-6-17-18(23-9-22-17 )7-13(12)15(20)5-11(1)14/ h1-2,5-8H,3-4,9-10H2/q+1; XYHOBCMEDLZUMP-UHFFFAOYSA-N |
c1cc2c(c3c1cc-4[n+](c3)CCc5c4cc6c(c5)OCO 6)OCO2; O1c3c(OC1)c2c[n+]6c(cc2cc3)c5cc4 OCOc4cc5CC6; C1Oc2cc3CC[n+]4cc5c6OCOc6cc c5cc4c3cc2O1 |
6,7-dihydro[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino[3,2-a]isoquinolin-5-ium; Coptisine |
| 31231 | KPU | 1 | C12 H19 N2 O8 P | InChI=1S/C12H19N2O8P/c1-7 -11(16)9(5-14-10(2-3-15)1 2(17)18)8(4-13-7)6-22-23( 19,20)21/h4,10,14-16H,2-3 ,5-6H2,1H3,(H,17,18)(H2,1 9,20,21)/t10-/m0/s1; GLDZRPISEAFFFS-JTQLQIEISA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCO)C(=O)O) O; Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CCO)C (O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)CN[C @@H](CCO)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O) c(CN[CH](CCO)C(O)=O)c1O |
(2~{S})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-4-oxidanyl-butanoic acid |
| 31232 | KPV DB08050 |
6 | C11 H12 O3 | InChI=1S/C11H12O3/c12-10( 11(13)14)8-4-7-9-5-2-1-3- 6-9/h1-3,5-6H,4,7-8H2,(H, 13,14); MJXXAPORLGKVLB-UHFFFAOYSA-N |
OC(=O)C(=O)CCCc1ccccc1; c1ccc(cc1)CCCC(= O)C(=O)O; O=C(O)C(=O)CCCc1ccccc1 |
5-PHENYL-2-KETO-VALERIC ACID; 2-OXO-5-PHENYLPENTANOIC ACID |
| 31233 | KPW CHEMBL4292491 |
1 | C25 H26 N6 O2 S | InChI=1S/C25H26N6O2S/c1-1 6-5-4-6-20(28-16)24-23(21 -14-25(2,3)15-31(21)30-24 )17-11-12-27-22(13-17)29- 18-7-9-19(10-8-18)34(26,3 2)33/h4-13H,14-15H2,1-3H3 ,(H,27,29)(H2,26,32,33); MOQLTEFWRJQFEZ-UHFFFAOYSA-N |
Cc1cccc(n1)c2c(c3n(n2)CC(C3)(C)C)c4ccnc( c4)Nc5ccc(cc5)S(=O)(=O)N; Cc1cccc(n1)c2n n3CC(C)(C)Cc3c2c4ccnc(Nc5ccc(cc5)[S](N)( =O)=O)c4 |
4-[[4-[5,5-dimethyl-2-(6-methylpyridin-2-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]pyridin-2-yl]amino]benzenesulfonamide; I39LT379 |
| 31234 | KPX | 16 | C33 H38 N4 O6 | InChI=1S/C33H38N4O6/c1-7- 20-19(6)32(42)37-27(20)14 -25-18(5)23(10-12-31(40)4 1)29(35-25)15-28-22(9-11- 30(38)39)17(4)24(34-28)13 -26-16(3)21(8-2)33(43)36- 26/h8-9,11,14-15,19-20,26 ,34H,2,7,10,12-13H2,1,3-6 H3,(H,36,43)(H,37,42)(H,3 8,39)(H,40,41)/b11-9+,27- 14-,29-15-/t19-,20-,26-/m 1/s1; DELSVXYVYXKOJW-GUEBWASOSA-N |
CC[C@@H]\1[C@H](C(=O)N/C1=C\C2=N/C(=C\c3 c(c(c([nH]3)C[C@@H]4C(=C(C(=O)N4)C=C)C)C )/C=C/C(=O)O)/C(=C2C)CCC(=O)O)C; CCC1C(C (=O)NC1=CC2=NC(=Cc3c(c(c([nH]3)CC4C(=C(C (=O)N4)C=C)C)C)C=CC(=O)O)C(=C2C)CCC(=O)O )C; CC[CH]1[CH](C)C(=O)NC1=CC2=NC(=Cc3[n H]c(C[CH]4NC(=O)C(=C4C)C=C)c(C)c3C=CC(O) =O)C(=C2C)CCC(O)=O; O=C(O)CCC1=C(C)C(/C= C2\NC(=O)C(C)C2CC)=N/C1=C\c1[NH]c(CC2NC( =O)C(C=C)=C2C)c(C)c1/C=C/C(=O)O; CC[C@@H ]/1[C@@H](C)C(=O)NC/1=C/C2=N\C(=C/c3[nH] c(C[C@H]4NC(=O)C(=C4C)C=C)c(C)c3/C=C/C(O )=O)C(=C2C)CCC(O)=O |
Bilin 584 (single linked); (2E)-3-(2-{(Z)-[3-(2-carboxyethyl)-5-{(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl}-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-{[(2R)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-1H-pyrrol-3-yl)prop-2-enoic acid |
| 31235 | KPY ZINC000098209086 |
0 | C8 H14 N2 O4 S | InChI=1S/C8H14N2O4S/c1-5( 7(11)12)10-2-3-15-4-6(9)8 (13)14/h6H,2-4,9H2,1H3,(H ,11,12)(H,13,14)/b10-5+/t 6-/m0/s1; GXEFLMSEGCZSFI-UEEORIODSA-N |
C/C(=N\CCSC[C@@H](C(=O)O)N)/C(=O)O; CC(= NCCSC[CH](N)C(O)=O)C(O)=O; CC(=NCCSCC(C( =O)O)N)C(=O)O; CC(=NCCSC[C@H](N)C(O)=O)C (O)=O; O=C(O)C(N)CSCC/N=C(/C(=O)O)C |
(2R)-2-AZANYL-3-[2-[(E)-(1-OXIDANYL-1-OXIDANYLIDENE-PROPAN-2-YLIDENE)AMINO]ETHYLSULFANYL]PROPANOIC ACID; PYRUVOYL-L-THIALYSINE |
| 31236 | KQ0 ZINC000012117037 |
2 | C18 H19 N3 O S | InChI=1S/C18H19N3OS/c1-22 -15-6-4-14(5-7-15)18(8-9- 18)19-11-13-12-20-21-17(1 3)16-3-2-10-23-16/h2-7,10 ,12,19H,8-9,11H2,1H3,(H,2 0,21); CXRMCTBDMZVPNE-UHFFFAOYSA-N |
COc1ccc(cc1)C2(CC2)NCc3c[nH]nc3c4cccs4; COc1ccc(cc1)C2(CC2)NCc3c[nH]nc3c4sccc4 |
1-(4-methoxyphenyl)-~{N}-[(3-thiophen-2-yl-1~{H}-pyrazol-4-yl)methyl]cyclopropan-1-amine |
| 31237 | KQ3 | 1 | C18 H21 Cl N4 O2 | InChI=1S/C18H21ClN4O2/c19 -15-3-1-5-17(13-15)23(8-7 -22-9-11-25-12-10-22)18(2 4)21-16-4-2-6-20-14-16/h1 -6,13-14H,7-12H2,(H,21,24 ); MLWZGJVGRRIOOY-UHFFFAOYSA-N |
Clc1cccc(c1)N(CCN2CCOCC2)C(=O)Nc3cccnc3; Clc1cccc(c1)N(CCN1CCOCC1)C(=O)Nc1cccnc1 ; c1cc(cc(c1)Cl)N(CCN2CCOCC2)C(=O)Nc3ccc nc3 |
N-(3-chlorophenyl)-N-[2-(morpholin-4-yl)ethyl]-N'-(pyridin-3-yl)urea |
| 31238 | KQ6 | 15 | C33 H40 N4 O6 | InChI=1S/C33H40N4O6/c1-7- 20-19(6)32(42)37-27(20)14 -25-18(5)23(10-12-31(40)4 1)29(35-25)15-28-22(9-11- 30(38)39)17(4)24(34-28)13 -26-16(3)21(8-2)33(43)36- 26/h9,11,14-15,19-20,26,3 4H,7-8,10,12-13H2,1-6H3,( H,36,43)(H,37,42)(H,38,39 )(H,40,41)/b11-9+,27-14-, 29-15-/t19-,20-,26-/m1/s1; KXOMFZIVZHIPRO-GUEBWASOSA-N |
CC[CH]1[CH](C)C(=O)NC1=CC2=NC(=Cc3[nH]c( C[CH]4NC(=O)C(=C4C)CC)c(C)c3C=CC(O)=O)C( =C2C)CCC(O)=O; O=C(O)CCC1=C(C)C(/C=C2\NC (=O)C(C)C2CC)=N/C1=C\c1[NH]c(CC2NC(=O)C( CC)=C2C)c(C)c1/C=C/C(=O)O; CCC1C(C(=O)NC 1=CC2=NC(=Cc3c(c(c([nH]3)CC4C(=C(C(=O)N4 )CC)C)C)C=CC(=O)O)C(=C2C)CCC(=O)O)C; CC[ C@@H]\1[C@H](C(=O)N/C1=C\C2=N/C(=C\c3c(c (c([nH]3)C[C@@H]4C(=C(C(=O)N4)CC)C)C)/C= C/C(=O)O)/C(=C2C)CCC(=O)O)C; CC[C@@H]/1[ C@@H](C)C(=O)NC/1=C/C2=N\C(=C/c3[nH]c(C[ C@H]4NC(=O)C(=C4C)CC)c(C)c3/C=C/C(O)=O)C (=C2C)CCC(O)=O |
Bilin 584 (doubly linked); (2E)-3-(2-{(Z)-[3-(2-carboxyethyl)-5-{(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl}-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-{[(2R)-4-ethyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-1H-pyrrol-3-yl)prop-2-enoic acid |
| 31239 | KQ7 ZINC000014127956 |
1 | C30 H37 N7 O3 | InChI=1S/C30H37N7O3/c1-21 -5-7-24(34-29(38)22-9-11- 32-28(18-22)37-14-16-40-1 7-15-37)19-26(21)35-30(39 )23-6-8-27(33-20-23)31-12 -10-25-4-3-13-36(25)2/h5- 9,11,18-20,25H,3-4,10,12- 17H2,1-2H3,(H,31,33)(H,34 ,38)(H,35,39)/t25-/m0/s1; DVPVWRYIDHDOOO-VWLOTQADSA-N |
Cc1ccc(cc1NC(=O)c2ccc(nc2)NCCC3CCCN3C)NC (=O)c4ccnc(c4)N5CCOCC5; Cc1ccc(cc1NC(=O) c2ccc(nc2)NCC[C@@H]3CCC[N@]3C)NC(=O)c4cc nc(c4)N5CCOCC5; CN1CCC[CH]1CCNc2ccc(cn2) C(=O)Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3 C; CN1CCC[C@H]1CCNc2ccc(cn2)C(=O)Nc3cc(N C(=O)c4ccnc(c4)N5CCOCC5)ccc3C |
N-(2-methyl-5-{[(2-morpholin-4-ylpyridin-4-yl)carbonyl]amino}phenyl)-6-({2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}amino)py ridine-3-carboxamide; N-[4-methyl-3-(6-{[2-(1-methylpyrrolidin-2-yl)ethyl]amino}pyridine-3-amido)phenyl]-2-(morpholin-4-yl)pyridine-4-carboxa mide |
| 31240 | KQ8 | 2 | C15 H26 N4 O7 S2 | InChI=1S/C15H26N4O7S2/c1- 6-11(10(7(2)20)14(21)22)1 9-12(15(23)24)13(6)27-9-3 -8(17-5-9)4-18-28(16,25)2 6/h6-11,17-20H,3-5H2,1-2H 3,(H,21,22)(H,23,24)(H2,1 6,25,26)/t6-,7-,8+,9+,10- ,11+/m1/s1; DGCDKVKIMXIBKA-ZBJKAAEASA-N |
C[C@@H](O)[C@H]([C@H]1NC(=C(S[C@@H]2CN[C @H](CN[S](N)(=O)=O)C2)[C@@H]1C)C(O)=O)C( O)=O; C[CH](O)[CH]([CH]1NC(=C(S[CH]2CN[C H](CN[S](N)(=O)=O)C2)[CH]1C)C(O)=O)C(O)= O; CC1C(NC(=C1SC2CC(NC2)CNS(=O)(=O)N)C(= O)O)C(C(C)O)C(=O)O; C[C@@H]1[C@H](NC(=C1 S[C@H]2C[C@H](NC2)CNS(=O)(=O)N)C(=O)O)[C @@H]([C@@H](C)O)C(=O)O |
(2~{R},3~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-methyl-4-[(3~{S},5~{S})-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid |
| 31241 | KQ9 ZINC000088051686 |
0 | C7 H16 N2 | InChI=1S/C7H16N2/c1-9(2)6 -7(8)4-3-5-7/h3-6,8H2,1-2 H3; OMTAOOUFJIYVKU-UHFFFAOYSA-N |
CN(C)CC1(CCC1)N; CN(C)CC1(N)CCC1 | 1-[(dimethylamino)methyl]cyclobutan-1-amine |
| 31242 | KQB | 4 | F3 H2 Mg O | InChI=1S/3FH.Mg.H2O/h3*1H ;;1H2/q;;;+4;/p-3; QUJZUQVZXBKESK-UHFFFAOYSA-K |
[OH2+][Mg](F)(F)F | trifluoromagnesate monohydrate |
| 31243 | KQC ZINC000003956764 |
1 | C6 H11 F O5 | InChI=1S/C6H11FO5/c7-3-2( 1-8)12-6(11)5(10)4(3)9/h2 -6,8-11H,1H2/t2-,3-,4+,5- ,6-/m1/s1; FIHYONSINSKFAH-VFUOTHLCSA-N |
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O) O)O)F)O; OC[CH]1O[CH](O)[CH](O)[CH](O)[C H]1F; C(C1C(C(C(C(O1)O)O)O)F)O; OC[C@H]1 O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1F |
(2R,3R,4R,5S,6R)-5-fluoranyl-6-(hydroxymethyl)oxane-2,3,4-triol |
| 31244 | KQD CHEMBL4472879 |
8 | C56 H56 N6 O6 | InChI=1S/C56H56N6O6/c63-5 1(57-47-25-39(47)33-13-5- 1-6-14-33)43-29-61(30-44( 43)52(64)58-48-26-40(48)3 4-15-7-2-8-16-34)55(67)37 -21-23-38(24-22-37)56(68) 62-31-45(53(65)59-49-27-4 1(49)35-17-9-3-10-18-35)4 6(32-62)54(66)60-50-28-42 (50)36-19-11-4-12-20-36/h 1-24,39-50H,25-32H2,(H,57 ,63)(H,58,64)(H,59,65)(H, 60,66)/t39-,40-,41-,42-,4 3-,44-,45-,46-,47+,48+,49 +,50+/m1/s1; ABZBNXFGYUSVCJ-UYMKNZQYSA-N |
c1ccc(cc1)C2CC2NC(=O)C3CN(CC3C(=O)NC4CC4 c5ccccc5)C(=O)c6ccc(cc6)C(=O)N7CC(C(C7)C (=O)NC8CC8c9ccccc9)C(=O)NC1CC1c1ccccc1; c1ccc(cc1)[C@H]2C[C@@H]2NC(=O)[C@@H]3CN( C[C@H]3C(=O)N[C@H]4C[C@@H]4c5ccccc5)C(=O )c6ccc(cc6)C(=O)N7C[C@H]([C@@H](C7)C(=O) N[C@H]8C[C@@H]8c9ccccc9)C(=O)N[C@H]1C[C@ @H]1c1ccccc1; O=C(N[C@H]1C[C@@H]1c2ccccc 2)[C@@H]3CN(C[C@H]3C(=O)N[C@H]4C[C@@H]4c 5ccccc5)C(=O)c6ccc(cc6)C(=O)N7C[C@H]([C@ @H](C7)C(=O)N[C@H]8C[C@@H]8c9ccccc9)C(=O )N[C@H]%10C[C@@H]%10c%11ccccc%11; C(=O)( c1ccc(cc1)C(N6CC(C(=O)NC2CC2c3ccccc3)C(C (=O)NC4CC4c5ccccc5)C6)=O)N9CC(C(=O)NC7CC 7c8ccccc8)C(C9)C(=O)NC%10CC%10c%11ccccc% 11; O=C(N[CH]1C[CH]1c2ccccc2)[CH]3CN(C[C H]3C(=O)N[CH]4C[CH]4c5ccccc5)C(=O)c6ccc( cc6)C(=O)N7C[CH]([CH](C7)C(=O)N[CH]8C[CH ]8c9ccccc9)C(=O)N[CH]%10C[CH]%10c%11cccc c%11 |
(3S,4S,3'S,4'S)-1,1'-(1,4-phenylenedicarbonyl)bis{N~3~,N~4~-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxami de}; Diprovocim |
| 31245 | KQE CHEMBL5542164 |
2 | C18 H11 F3 N4 O | InChI=1S/C18H11F3N4O/c19- 18(20,21)26-14-3-1-2-13(1 0-14)16-11-23-17-5-4-15(2 4-25(16)17)12-6-8-22-9-7- 12/h1-11H; SFBZOJORTROAIE-UHFFFAOYSA-N |
FC(F)(F)Oc1cccc(c1)c2cnc3ccc(nn23)c4ccnc c4; c1cc(cc(c1)OC(F)(F)F)c2cnc3n2nc(cc3) c4ccncc4 |
6-pyridin-4-yl-3-[3-(trifluoromethyloxy)phenyl]imidazo[1,2-b]pyridazine |
| 31246 | KQF ZINC000002525624 |
1 | C11 H8 O3 | InChI=1S/C11H8O3/c12-11(1 3)9-5-3-8(4-6-9)10-2-1-7- 14-10/h1-7H,(H,12,13); FOJYVBSPOBUCMV-UHFFFAOYSA-N |
c1cc(oc1)c2ccc(cc2)C(=O)O; O=C(O)c1ccc(c c1)c1ccco1; OC(=O)c1ccc(cc1)c2occc2 |
4-(furan-2-yl)benzoic acid |
| 31247 | KQI | 1 | C19 H27 N5 O4 | InChI=1S/C19H27N5O4/c1-14 (26)17(13-25)23-19(28)16( 12-15-8-4-2-5-9-15)22-18( 27)10-6-3-7-11-21-24-20/h 2,4-5,8-9,13-14,16-17,26H ,3,6-7,10-12H2,1H3,(H,22, 27)(H,23,28)/t14-,16+,17- /m1/s1; JYMVTDPABCQINZ-HYVNUMGLSA-N |
C[C@H]([C@@H](C=O)NC(=O)[C@H](Cc1ccccc1) NC(=O)CCCCCN=[N+]=[N-])O; C[CH](O)[CH](N C(=O)[CH](Cc1ccccc1)NC(=O)CCCCCN=[N+]=[N -])C=O; CC(C(C=O)NC(=O)C(Cc1ccccc1)NC(=O )CCCCCN=[N+]=[N-])O; C[C@@H](O)[C@H](NC( =O)[C@H](Cc1ccccc1)NC(=O)CCCCCN=[N+]=[N- ])C=O |
6-azido-N-[(2S)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-phenyl-propan-2-yl]hexanamide; Beta-lactone antibacterial agent (open form) |
| 31248 | KQK CHEMBL4848254 |
1 | C12 H12 N6 | InChI=1S/C12H12N6/c1-17(2 )12-13-7-5-10(16-12)9-8-1 5-18-11(9)4-3-6-14-18/h3- 8H,1-2H3; IFLBFWBMAWIBBZ-UHFFFAOYSA-N |
CN(C)c1nccc(n1)c2cnn3c2cccn3; CN(C)c1ncc c(n1)c2cnn3ncccc23 |
~{N},~{N}-dimethyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine |
| 31249 | KQL | 1 | C15 H13 F3 N2 O | InChI=1S/C15H13F3N2O/c1-1 0-5-6-19-9-13(10)20-14(21 )8-11-3-2-4-12(7-11)15(16 ,17)18/h2-7,9H,8H2,1H3,(H ,20,21); XYFCSWHALYQBPC-UHFFFAOYSA-N |
Cc1ccncc1NC(=O)Cc2cccc(c2)C(F)(F)F; O=C( Nc1cnccc1C)Cc1cccc(c1)C(F)(F)F |
N-(4-methylpyridin-3-yl)-2-[3-(trifluoromethyl)phenyl]acetamide |
| 31250 | KQN | 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+/m0/s1; QSZPURBQGQCCCA-HBNTYKKESA-N |
C[CH](O)[CH](NC(=O)[CH](C)NC(=O)CCCCCN=[ N+]=[N-])C=O; CC(C(C=O)NC(=O)C(C)NC(=O)C CCCCN=[N+]=[N-])O; C[C@@H](O)[C@H](NC(=O )[C@H](C)NC(=O)CCCCCN=[N+]=[N-])C=O; C[C @H]([C@@H](C=O)NC(=O)[C@H](C)NC(=O)CCCCC N=[N+]=[N-])O |
6-azido-N-[(2S)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]propan-2-yl]hexanamide; Beta-lactone antibacterial agent (open form) |
| 31251 | KQO CHEMBL5401710 |
2 | C25 H28 F N5 O3 | InChI=1S/C25H28FN5O3/c1-3 4-18-7-5-16(6-8-18)25(11- 3-2-4-12-25)24(33)31-15-1 7(26)13-21(31)23(32)29-22 -10-9-19-20(28-22)14-27-3 0-19/h5-10,14,17,21H,2-4, 11-13,15H2,1H3,(H,27,30)( H,28,29,32)/t17-,21-/m1/s 1; CCRMEUSDGNVQDG-DYESRHJHSA-N |
COc1ccc(cc1)C2(CCCCC2)C(=O)N3CC(CC3C(=O) Nc4ccc5c(n4)cn[nH]5)F; COc1ccc(cc1)C2(CC CCC2)C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc4ccc 5[nH]ncc5n4; COc1ccc(cc1)C2(CCCCC2)C(=O) N3C[C@@H](C[C@@H]3C(=O)Nc4ccc5c(n4)cn[nH ]5)F; COc1ccc(cc1)C2(CCCCC2)C(=O)N3C[CH] (F)C[CH]3C(=O)Nc4ccc5[nH]ncc5n4 |
(2~{R},4~{R})-4-fluoranyl-1-[1-(4-methoxyphenyl)cyclohexyl]carbonyl-~{N}-(1~{H}-pyrazolo[4,3-b]pyridin-5-yl)pyrrolidine-2-carboxamide |
| 31252 | KQP CHEMBL4459279 |
1 | C20 H23 Cl N2 O | InChI=1S/C20H23ClN2O/c1-1 9(2,24)15-6-4-13(5-7-15)1 4-10-16(12-17(21)11-14)20 (18(22)23)8-3-9-20/h4-7,1 0-12,24H,3,8-9H2,1-2H3,(H 3,22,23); VORBWTOFIFETCY-UHFFFAOYSA-N |
[H]/N=C(/C1(CCC1)c2cc(cc(c2)Cl)c3ccc(cc3 )C(C)(C)O)\N; c3c(C(C)(C)O)ccc(c1cc(cc(c 1)Cl)C2(CCC2)\C(=N)N)c3; CC(C)(O)c1ccc(c c1)c2cc(Cl)cc(c2)C3(CCC3)C(N)=N; CC(C)(c 1ccc(cc1)c2cc(cc(c2)Cl)C3(CCC3)C(=N)N)O |
1-[5-chloro-4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]cyclobutane-1-carboximidamide |
| 31253 | KQQ CHEMBL463931 ZINC000044386931 |
1 | C27 H32 N8 O3 S | InChI=1S/C27H32N8O3S/c1-2 7(2)8-10-35(21(36)14-34(3 )4)19-13-18(20(38-5)12-16 (19)27)31-26-32-24-15(6-9 -29-24)25(33-26)30-17-7-1 1-39-22(17)23(28)37/h6-7, 9,11-13H,8,10,14H2,1-5H3, (H2,28,37)(H3,29,30,31,32 ,33); YNSCKPCDFIDINW-UHFFFAOYSA-N |
COc1cc2c(cc1Nc3nc4[nH]ccc4c(Nc5ccsc5C(N) =O)n3)N(CCC2(C)C)C(=O)CN(C)C; CC1(CCN(c2 c1cc(c(c2)Nc3nc4c(cc[nH]4)c(n3)Nc5ccsc5C (=O)N)OC)C(=O)CN(C)C)C; O=C(N2c1cc(c(OC) cc1C(C)(C)CC2)Nc4nc(Nc3c(scc3)C(=O)N)c5c cnc5n4)CN(C)C |
3-[(2-{[1-(N,N-dimethylglycyl)-6-methoxy-4,4-dimethyl-1,2,3,4-tetrahydroquinolin-7-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide |
| 31254 | KQR CHEMBL1922555 ZINC000000158700 |
1 | C11 H8 O2 S | InChI=1S/C11H8O2S/c12-11( 13)9-5-3-8(4-6-9)10-2-1-7 -14-10/h1-7H,(H,12,13); CVDUBQJEQNRCIZ-UHFFFAOYSA-N |
O=C(O)c1ccc(cc1)c1cccs1; OC(=O)c1ccc(cc1 )c2sccc2; c1cc(sc1)c2ccc(cc2)C(=O)O |
4-(thiophen-2-yl)benzoic acid |
| 31255 | KQS | 4 | C18 H18 F N3 O2 | InChI=1S/C18H18FN3O2/c1-1 1(13-4-2-3-5-14(13)19)8-1 7(23)20-10-12-6-7-15-16(9 -12)22-18(24)21-15/h2-7,9 ,11H,8,10H2,1H3,(H,20,23) (H2,21,22,24)/t11-/m0/s1; JYQMTEASQYBLAO-NSHDSACASA-N |
CC(CC(=O)NCc1ccc2c(c1)NC(=O)N2)c3ccccc3F ; C[C@@H](CC(=O)NCc1ccc2c(c1)NC(=O)N2)c3 ccccc3F; C[C@@H](CC(=O)NCc1ccc2NC(=O)Nc2 c1)c3ccccc3F; C[CH](CC(=O)NCc1ccc2NC(=O) Nc2c1)c3ccccc3F |
(3S)-3-(2-fluorophenyl)-N-((2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)methyl)butanamide) |
| 31256 | KQT CHEMBL4637310 |
0 | C28 H27 N2 O4 | InChI=1S/C28H27N2O4/c1-31 -24-7-6-20-21(5-3-4-18-8- 11-29-12-9-18)27-22-15-26 -25(33-17-34-26)14-19(22) 10-13-30(27)16-23(20)28(2 4)32-2/h6-9,11-12,14-16H, 3-5,10,13,17H2,1-2H3/q+1; QVKHJFYKHMGTFF-UHFFFAOYSA-N |
COc1ccc2c(c1OC)c[n+]3c(c2CCCc4ccncc4)-c5 cc6c(cc5CC3)OCO6; COc1ccc2c(CCCc3ccncc3) c4c5cc6OCOc6cc5CC[n+]4cc2c1OC |
Berberine |
| 31257 | KQU | 1 | C13 H21 N O3 S Se2 | InChI=1S/C13H21NO3SSe2/c1 -2-3-8-19-9-11(15)10-20-1 3-6-4-12(5-7-13)18(14,16) 17/h4-7,11,15H,2-3,8-10H2 ,1H3,(H2,14,16,17)/t11-/m 1/s1; OQEKMFRBPRHRCV-LLVKDONJSA-N |
CCCC[Se]CC(C[Se]c1ccc(cc1)S(=O)(=O)N)O; CCCC[Se]C[C@H](C[Se]c1ccc(cc1)S(=O)(=O)N )O; CCCC[Se]C[CH](O)C[Se]c1ccc(cc1)[S](N )(=O)=O; CCCC[Se]C[C@@H](O)C[Se]c1ccc(cc 1)[S](N)(=O)=O |
4-[(2R)-3-butylselanyl-2-oxidanyl-propyl]selanylbenzenesulfonamide; 4-((3-(butylselanyl)-2-hydroxypropyl)selanyl)benzenesulfonamide |
| 31258 | KQV CHEMBL4575382 |
2 | C40 H44 F2 N7 O9 P | InChI=1S/C40H44F2N7O9P/c1 -23(50)48-19-18-28-13-16- 33(38(54)45-30(15-17-34(4 3)51)36(52)47-35(24-8-4-2 -5-9-24)25-10-6-3-7-11-25 )49(28)39(55)32(22-48)46- 37(53)31-21-26-20-27(12-1 4-29(26)44-31)40(41,42)59 (56,57)58/h2-12,14,20-21, 28,30,32-33,35,44H,13,15- 19,22H2,1H3,(H2,43,51)(H, 45,54)(H,46,53)(H,47,52)( H2,56,57,58)/t28-,30+,32+ ,33+/m1/s1; HBICZHLVBCLHSV-VUCLUUCHSA-N |
CC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1) NC(=O)c3[nH]c4ccc(cc4c3)C(F)(F)[P](O)(O) =O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c5ccccc 5)c6ccccc6; c1(C(F)(P(=O)(O)O)F)cc2c(cc1 )nc(c2)C(NC4C(=O)N3C(CCC3CCN(C4)C(=O)C)C (NC(C(=O)NC(c5ccccc5)c6ccccc6)CCC(=O)N)= O)=O; CC(=O)N1CCC2CCC(N2C(=O)C(C1)NC(=O) c3cc4cc(ccc4[nH]3)C(F)(F)P(=O)(O)O)C(=O) NC(CCC(=O)N)C(=O)NC(c5ccccc5)c6ccccc6; C C(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)N C(=O)c3cc4cc(ccc4[nH]3)C(F)(F)P(=O)(O)O) C(=O)N[C@@H](CCC(=O)N)C(=O)NC(c5ccccc5)c 6ccccc6; CC(=O)N1CC[CH]2CC[CH](N2C(=O)[C H](C1)NC(=O)c3[nH]c4ccc(cc4c3)C(F)(F)[P] (O)(O)=O)C(=O)N[CH](CCC(N)=O)C(=O)NC(c5c cccc5)c6ccccc6 |
[(2-{[(5S,8S,10aR)-3-acetyl-8-({(2S)-5-amino-1-[(diphenylmethyl)amino]-1,5-dioxopentan-2-yl}carbamoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1H-indol-5-yl)(difluoro)methyl]phosphonic acid (non-preferred name) |
| 31259 | KQW CHEMBL4848696 |
1 | C14 H14 N6 | InChI=1S/C14H14N6/c1-19(1 0-4-5-10)14-15-8-6-12(18- 14)11-9-17-20-13(11)3-2-7 -16-20/h2-3,6-10H,4-5H2,1 H3; OAIXSJCARVACKE-UHFFFAOYSA-N |
CN(C1CC1)c2nccc(n2)c3cnn4ncccc34; CN(c1n ccc(n1)c2cnn3c2cccn3)C4CC4 |
~{N}-cyclopropyl-~{N}-methyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine |
| 31260 | KQX | 1 | C15 H16 N2 O | InChI=1S/C15H16N2O/c1-11- 3-5-13(6-4-11)9-15(18)17- 14-10-16-8-7-12(14)2/h3-8 ,10H,9H2,1-2H3,(H,17,18); ADHDKMXDJWXBNY-UHFFFAOYSA-N |
O=C(Nc1cnccc1C)Cc1ccc(C)cc1; Cc1ccc(cc1) CC(=O)Nc2cnccc2C; Cc1ccc(CC(=O)Nc2cnccc2 C)cc1 |
2-(4-methylphenyl)-N-(4-methylpyridin-3-yl)acetamide |
| 31261 | KQY ZINC000001706703 |
3 | C6 H14 N2 O | InChI=1S/C6H14N2O/c7-5-3- 1-2-4-6(8)9/h1-5,7H2,(H2, 8,9); ZLHYDRXTDZFRDZ-UHFFFAOYSA-N |
C(CCC(=O)N)CCN; O=C(CCCCCN)N; NCCCCCC(N) =O |
6-aminohexanamide |
| 31262 | KQZ CHEMBL4852953 |
1 | C13 H13 N5 | InChI=1S/C13H13N5/c1-18(2 )13-15-7-5-11(17-13)10-8- 16-12-9(10)4-3-6-14-12/h3 -8H,1-2H3,(H,14,16); JQRPUUYNOCHMQZ-UHFFFAOYSA-N |
CN(C)c1nccc(n1)c2c[nH]c3ncccc23; CN(C)c1 nccc(n1)c2c[nH]c3c2cccn3 |
~{N},~{N}-dimethyl-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine |
| 31263 | KR CHEMBL1233877 |
37 | Kr | InChI=1S/Kr; DNNSSWSSYDEUBZ-UHFFFAOYSA-N |
[Kr] | KRYPTON |
| 31264 | KR0 ZINC000165308908 |
6 | C23 H44 O4 | InChI=1S/C23H44O4/c1-3-5- 7-9-11-13-15-18-22(24)26- 20-17-21-27-23(25)19-16-1 4-12-10-8-6-4-2/h3-21H2,1 -2H3; PXVAQENAIBBOHT-UHFFFAOYSA-N |
CCCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCC | 3-decanoyloxypropyl decanoate |
| 31265 | KR1 CHEMBL1081651 ZINC000049036301 |
1 | C22 H20 F N5 O3 | InChI=1S/C22H20FN5O3/c1-1 1(2)18-19(20(29)15-5-12(3 )4-13(6-15)9-24)28(22(31) 27-21(18)30)10-14-7-16(23 )26-17(25)8-14/h4-8,11H,1 0H2,1-3H3,(H2,25,26)(H,27 ,30,31); SORPAQIMHXALKW-UHFFFAOYSA-N |
CC(C)C1=C(N(Cc2cc(N)nc(F)c2)C(=O)NC1=O)C (=O)c3cc(C)cc(c3)C#N; Cc1cc(cc(c1)C(=O)C 2=C(C(=O)NC(=O)N2Cc3cc(nc(c3)F)N)C(C)C)C #N |
3-({3-[(2-amino-6-fluoropyridin-4-yl)methyl]-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl}carbonyl)-5-methylbenzonitrile |
| 31266 | KR2 CHEMBL513425 DB08051 ZINC000016052306 |
2 | C22 H24 F3 N3 O2 | InChI=1S/C22H24F3N3O2/c23 -18-14-20(25)19(24)12-16( 18)11-17(26)13-21(29)27-9 -5-2-6-10-28(27)22(30)15- 7-3-1-4-8-15/h1,3-4,7-8,1 2,14,17H,2,5-6,9-11,13,26 H2/t17-/m1/s1; XXRHRPGYYNOBHO-QGZVFWFLSA-N |
c1ccc(cc1)C(=O)N2CCCCCN2C(=O)CC(Cc3cc(c( cc3F)F)F)N; N[C@@H](CC(=O)N1CCCCCN1C(=O) c2ccccc2)Cc3cc(F)c(F)cc3F; N[CH](CC(=O)N 1CCCCCN1C(=O)c2ccccc2)Cc3cc(F)c(F)cc3F; O=C(N2N(C(=O)c1ccccc1)CCCCC2)CC(N)Cc3cc( F)c(F)cc3F; c1ccc(cc1)C(=O)N2CCCCCN2C(=O )C[C@@H](Cc3cc(c(cc3F)F)F)N |
(2R)-4-(2-BENZOYL-1,2-DIAZEPAN-1-YL)-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE; (R)-3-AMINO-1-(2-BENZOYL-1,2-DIAZEPAN-1-YL)-4-(2,4,5-TRIFLUOROPHENYL)BUTAN-1-ONE |
| 31267 | KR3 ZINC000002041390 |
0 | C9 H18 N2 O4 | InChI=1S/C9H18N2O4/c1-2-1 5-9(14)11-6-4-3-5-7(10)8( 12)13/h7H,2-6,10H2,1H3,(H ,11,14)(H,12,13)/t7-/m0/s 1; XMVZHEKLZHYPQS-ZETCQYMHSA-N |
CCOC(=O)NCCCC[C@H](N)C(O)=O; O=C(NCCCCC( N)C(=O)O)OCC; CCOC(=O)NCCCC[CH](N)C(O)=O ; CCOC(=O)NCCCC[C@@H](C(=O)O)N; CCOC(=O) NCCCCC(C(=O)O)N |
N~6~-(ethoxycarbonyl)-L-lysine |
| 31268 | KR4 CHEMBL4570605 |
2 | C19 H19 Cl N4 O | InChI=1S/C19H19ClN4O/c1-2 -17-22-18(14-4-3-5-15(20) 12-14)24-19(23-17)21-16-8 -6-13(7-9-16)10-11-25/h3- 9,12,25H,2,10-11H2,1H3,(H ,21,22,23,24); WKMVCRJLJVVRHA-UHFFFAOYSA-N |
CCc1nc(nc(n1)Nc2ccc(cc2)CCO)c3cccc(c3)Cl ; CCc1nc(Nc2ccc(CCO)cc2)nc(n1)c3cccc(Cl) c3; c2(nc(CC)nc(c1cc(Cl)ccc1)n2)Nc3ccc(c c3)CCO |
2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol |
| 31269 | KR5 ZINC000219082714 |
1 | C14 H18 N4 O3 S | InChI=1S/C14H18N4O3S/c1-1 0-9-11(2)18(17-10)14(19)7 -8-16-12-3-5-13(6-4-12)22 (15,20)21/h3-6,9,16H,7-8H 2,1-2H3,(H2,15,20,21); SQGUOOCGLKRFBU-UHFFFAOYSA-N |
Cc1cc(n(n1)C(=O)CCNc2ccc(cc2)S(=O)(=O)N) C; O=C(n1nc(cc1C)C)CCNc2ccc(cc2)S(=O)(=O )N; Cc1cc(C)n(n1)C(=O)CCNc2ccc(cc2)[S](N )(=O)=O |
4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-3-oxopropyl]amino}benzenesulfonamide |
| 31270 | KR6 | 1 | C13 H21 N O3 S Se2 | InChI=1S/C13H21NO3SSe2/c1 -2-3-8-19-9-11(15)10-20-1 3-6-4-12(5-7-13)18(14,16) 17/h4-7,11,15H,2-3,8-10H2 ,1H3,(H2,14,16,17)/t11-/m 0/s1; OQEKMFRBPRHRCV-NSHDSACASA-N |
CCCC[Se]CC(C[Se]c1ccc(cc1)S(=O)(=O)N)O; CCCC[Se]C[C@@H](C[Se]c1ccc(cc1)S(=O)(=O) N)O; CCCC[Se]C[CH](O)C[Se]c1ccc(cc1)[S]( N)(=O)=O; CCCC[Se]C[C@H](O)C[Se]c1ccc(cc 1)[S](N)(=O)=O |
4-[(2S)-3-butylselanyl-2-oxidanyl-propyl]selanylbenzenesulfonamide |
| 31271 | KR7 CHEMBL4541964 DB14790 |
4 | C21 H15 Cl F3 N O2 | InChI=1S/C21H15ClF3NO2/c2 2-17-3-1-2-16(12-17)18-9- 15(10-19(26-18)21(23,24)2 5)8-13-4-6-14(7-5-13)11-2 0(27)28/h1-7,9-10,12H,8,1 1H2,(H,27,28); LTSUMTMGJHPGFX-UHFFFAOYSA-N |
C(c2cc(C(F)(F)F)nc(c1cccc(c1)Cl)c2)c3ccc (cc3)CC(=O)O; OC(=O)Cc1ccc(Cc2cc(nc(c2)C (F)(F)F)c3cccc(Cl)c3)cc1; c1cc(cc(c1)Cl) c2cc(cc(n2)C(F)(F)F)Cc3ccc(cc3)CC(=O)O |
(4-{[2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl]methyl}phenyl)acetic acid |
| 31272 | KR8 CHEMBL360866 ZINC000013582565 |
4 | C17 H14 N6 | InChI=1S/C17H14N6/c1-22(1 3-6-3-2-4-7-13)17-18-11-9 -15(21-17)14-12-20-23-16( 14)8-5-10-19-23/h2-12H,1H 3; XYEFJKRTJUALOK-UHFFFAOYSA-N |
CN(c1ccccc1)c2nccc(n2)c3cnn4ncccc34; CN( c1ccccc1)c2nccc(n2)c3cnn4c3cccn4 |
~{N}-methyl-~{N}-phenyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine |
| 31273 | KR9 | 1 | C29 H24 F3 N5 O4 | InChI=1S/C29H24F3N5O4/c1- 33-27(38)24(11-17-14-35-2 2-6-4-3-5-19(17)22)37-28( 39)23-9-7-16-13-34-15-21( 26(16)36-23)20-12-18(41-2 9(30,31)32)8-10-25(20)40- 2/h3-10,12-15,24,35H,11H2 ,1-2H3,(H,33,38)(H,37,39) /t24-/m0/s1; HXNJLYFKGOKJJR-DEOSSOPVSA-N |
CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)c3c cc4cncc(c4n3)c5cc(ccc5OC)OC(F)(F)F; CNC( =O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c3ccc4c ncc(c5cc(OC(F)(F)F)ccc5OC)c4n3; CNC(=O)C (Cc1c[nH]c2c1cccc2)NC(=O)c3ccc4cncc(c4n3 )c5cc(ccc5OC)OC(F)(F)F; CNC(=O)[CH](Cc1c [nH]c2ccccc12)NC(=O)c3ccc4cncc(c5cc(OC(F )(F)F)ccc5OC)c4n3 |
~{N}-[(2~{S})-3-(1~{H}-indol-3-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]-8-[2-methoxy-5-(trifluoromethyloxy)phenyl]-1,6-naphthyridine-2-carboxamide |
| 31274 | KRA CHEMBL1233878 ZINC000006529331 |
0 | C16 H14 O3 | InChI=1S/C16H14O3/c17-14- 8-6-13(7-9-14)11-16(19)15 (18)10-12-4-2-1-3-5-12/h1 -9,17H,10-11H2; PJJNUMKZYDTVRG-UHFFFAOYSA-N |
O=C(C(=O)Cc1ccc(O)cc1)Cc2ccccc2; Oc1ccc( CC(=O)C(=O)Cc2ccccc2)cc1; c1ccc(cc1)CC(= O)C(=O)Cc2ccc(cc2)O |
KURASOIN A; 1-(4-HYDROXY-PHENYL)-4-PHENYL-BUTANE-2,3-DIONE |
| 31275 | KRB CHEMBL1233879 ZINC000006529329 |
0 | C18 H15 N O2 | InChI=1S/C18H15NO2/c20-17 (10-13-6-2-1-3-7-13)18(21 )11-14-12-19-16-9-5-4-8-1 5(14)16/h1-9,12,19H,10-11 H2; AWNMAACWZSNOOV-UHFFFAOYSA-N |
O=C(Cc1ccccc1)C(=O)Cc2c[nH]c3ccccc23; c1 ccc(cc1)CC(=O)C(=O)Cc2c[nH]c3c2cccc3; O= C(C(=O)Cc2c1ccccc1nc2)Cc3ccccc3 |
KURASOIN B; 1-(2H-INDOL-3-YL)-4-PHENYL-BUTANE-2,3-DIONE |
| 31276 | KRC CHEMBL2042803 ZINC000101510955 |
1 | C30 H27 N O7 | InChI=1S/C30H27NO7/c1-5-1 6-10-11-17-8-6-7-9-18(17) 19(16)14-31-29(36)25-22(3 7-4)12-21(34)26-27(25)38- 23-13-20(33)24(15(2)32)28 (35)30(23,26)3/h6-13,33-3 4H,5,14H2,1-4H3,(H,31,36) /t30-/m1/s1; CCHJJXMWNNECOU-SSEXGKCCSA-N |
CCc1ccc2ccccc2c1CNC(=O)c3c(cc(c4c3OC5=CC (=C(C(=O)[C@@]45C)C(=O)C)O)O)OC; O=C(NCc 2c1ccccc1ccc2CC)c4c3OC5=CC(O)=C(C(=O)C5( c3c(O)cc4OC)C)C(=O)C; CCc1ccc2ccccc2c1CN C(=O)c3c(cc(c4c3OC5=CC(=C(C(=O)C45C)C(=O )C)O)O)OC; CCc1ccc2ccccc2c1CNC(=O)c3c(OC )cc(O)c4c3OC5=CC(=C(C(C)=O)C(=O)[C@@]45C )O; CCc1ccc2ccccc2c1CNC(=O)c3c(OC)cc(O)c 4c3OC5=CC(=C(C(C)=O)C(=O)[C]45C)O |
(9aS)-8-acetyl-N-[(2-ethylnaphthalen-1-yl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide |
| 31277 | KRD CHEMBL4544243 |
4 | C19 H18 Cl N5 O | InChI=1S/C19H18ClN5O/c1-2 -17-23-18(13-4-3-5-14(20) 11-13)25-19(24-17)22-15-8 -6-12(7-9-15)10-16(21)26/ h3-9,11H,2,10H2,1H3,(H2,2 1,26)(H,22,23,24,25); GVEYRZKCFLDNIU-UHFFFAOYSA-N |
CCc1nc(nc(n1)Nc2ccc(cc2)CC(=O)N)c3cccc(c 3)Cl; CCc1nc(Nc2ccc(CC(N)=O)cc2)nc(n1)c3 cccc(Cl)c3; Clc1cccc(c1)c2nc(nc(n2)Nc3cc c(cc3)CC(N)=O)CC |
2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)acetamide |
| 31278 | KRE CHEMBL4784430 |
4 | C23 H27 N5 O3 S | InChI=1S/C23H27N5O3S/c1-3 1-21-12-17(11-19(14-21)27 -32(2,29)30)22-13-18(15-2 6-23(22)24)16-3-5-20(6-4- 16)28-9-7-25-8-10-28/h3-6 ,11-15,25,27H,7-10H2,1-2H 3,(H2,24,26); WTNLXMJMLHJDKF-UHFFFAOYSA-N |
COc1cc(N[S](C)(=O)=O)cc(c1)c2cc(cnc2N)c3 ccc(cc3)N4CCNCC4; COc1cc(cc(c1)NS(=O)(=O )C)c2cc(cnc2N)c3ccc(cc3)N4CCNCC4 |
~{N}-[3-[2-azanyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]-5-methoxy-phenyl]methanesulfonamide |
| 31279 | KRF CHEMBL5169569 |
1 | C22 H29 F N4 O2 | InChI=1S/C22H29FN4O2/c1-1 4-6-7-19(23)18-13-20(25-2 1(14)18)22(29)24-16-4-3-5 -17(12-16)27-10-8-26(9-11 -27)15(2)28/h6-7,13,16-17 ,25H,3-5,8-12H2,1-2H3,(H, 24,29)/t16-,17-/m1/s1; PGNLXEBQMQHFNK-IAGOWNOFSA-N |
Cc1ccc(c2c1[nH]c(c2)C(=O)NC3CCCC(C3)N4CC N(CC4)C(=O)C)F; CC(=O)N1CCN(CC1)[CH]2CCC [CH](C2)NC(=O)c3[nH]c4c(C)ccc(F)c4c3; CC (=O)N1CCN(CC1)[C@@H]2CCC[C@H](C2)NC(=O)c 3[nH]c4c(C)ccc(F)c4c3; Cc1ccc(c2c1[nH]c( c2)C(=O)N[C@@H]3CCC[C@H](C3)N4CCN(CC4)C( =O)C)F; Fc1ccc(C)c2[NH]c(cc12)C(=O)NC1CC (CCC1)N1CCN(CC1)C(C)=O |
N-[(1R,3R)-3-(4-acetylpiperazin-1-yl)cyclohexyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide |
| 31280 | KRG CHEMBL1828984 ZINC000072117097 |
5 | C14 H15 N O4 | InChI=1S/C14H15NO4/c1-4-1 8-12-6-10(5-11(7-12)14(16 )17)13-8(2)15-19-9(13)3/h 5-7H,4H2,1-3H3,(H,16,17); GAMMHRRBGXCHRX-UHFFFAOYSA-N |
CCOc1cc(cc(c1)C(=O)O)c2c(noc2C)C; O=C(O) c1cc(cc(OCC)c1)c2c(onc2C)C; CCOc1cc(cc(c 1)c2c(C)onc2C)C(O)=O |
3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxybenzoic acid |
| 31281 | KRH CHEMBL2088120 ZINC000084703921 |
2 | C25 H26 N6 O2 | InChI=1S/C25H26N6O2/c1-16 (2)13-30-23-21(24(32)29(4 )25(30)33)22(20-12-26-15- 28(20)3)31(27-23)14-18-10 -7-9-17-8-5-6-11-19(17)18 /h5-12,15-16H,13-14H2,1-4 H3; QJBUEINIMXZUED-UHFFFAOYSA-N |
O=C3c2c(c1cncn1C)n(nc2N(C(=O)N3C)CC(C)C) Cc5c4ccccc4ccc5; CC(C)CN1C(=O)N(C)C(=O)c 2c1nn(Cc3cccc4ccccc34)c2c5cncn5C; CC(C)C N1c2c(c(n(n2)Cc3cccc4c3cccc4)c5cncn5C)C( =O)N(C1=O)C |
5-methyl-3-(1-methyl-1H-imidazol-5-yl)-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione |
| 31282 | KRI DB04182 ZINC000012504198 |
1 | C9 H17 N O6 S | InChI=1S/C9H17NO6S/c10-5( 9(15)16)1-2-17-4-7(13)8(1 4)6(12)3-11/h5,7-8,11,13- 14H,1-4,10H2,(H,15,16)/t5 -,7+,8-/m0/s1; QFXXRJSDEMCBPH-ARDNSNSESA-N |
C(CSCC(C(C(=O)CO)O)O)C(C(=O)O)N; C(CSC[C @H]([C@H](C(=O)CO)O)O)[C@@H](C(=O)O)N; N [C@@H](CCSC[C@@H](O)[C@@H](O)C(=O)CO)C(O )=O; O=C(C(O)C(O)CSCCC(N)C(=O)O)CO; N[CH ](CCSC[CH](O)[CH](O)C(=O)CO)C(O)=O |
(S)-2-AMINO-4-[(2S,3R)-2,3,5-TRIHYDROXY-4-OXO-PENTYL]MERCAPTO-BUTYRIC ACID |
| 31283 | KRJ CHEMBL257154 ZINC000029046735 |
1 | C22 H25 N5 O | InChI=1S/C22H25N5O/c23-13 -18-14-25-21(26-18)22(28) 27-20-7-6-17(15-8-10-24-1 1-9-15)12-19(20)16-4-2-1- 3-5-16/h4,6-7,12,14-15,24 H,1-3,5,8-11H2,(H,25,26)( H,27,28); XPCQXAQALLRVJQ-UHFFFAOYSA-N |
O=C(Nc1ccc(cc1C2=CCCCC2)C3CCNCC3)c4[nH]c c(n4)C#N; c1cc(c(cc1C2CCNCC2)C3=CCCCC3)N C(=O)c4[nH]cc(n4)C#N |
4-cyano-N-(2-cyclohex-1-en-1-yl-4-piperidin-4-ylphenyl)-1H-imidazole-2-carboxamide |
| 31284 | KRK CHEMBL4869255 |
1 | C14 H13 F N6 | InChI=1S/C14H13FN6/c15-10 -4-7-20(9-10)14-16-6-3-12 (19-14)11-8-18-21-13(11)2 -1-5-17-21/h1-3,5-6,8,10H ,4,7,9H2/t10-/m0/s1; CTKSUQYBSSCMMB-JTQLQIEISA-N |
c1cc2c(cnn2nc1)c3ccnc(n3)N4CCC(C4)F; F[C @H]1CCN(C1)c2nccc(n2)c3cnn4ncccc34; c1cc 2c(cnn2nc1)c3ccnc(n3)N4CC[C@@H](C4)F; F[ CH]1CCN(C1)c2nccc(n2)c3cnn4ncccc34 |
3-[2-[(3~{S})-3-fluoranylpyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine |
| 31285 | KRL CHEMBL398509 ZINC000029039473 |
1 | C22 H27 N5 O2 | InChI=1S/C22H27N5O2/c1-25 -11-13-26(14-12-25)17-5-7 -19(20(15-17)27-9-3-2-4-1 0-27)24-22(28)21-8-6-18(1 6-23)29-21/h5-8,15H,2-4,9 -14H2,1H3,(H,24,28); UUPPIQKPNBIUKY-UHFFFAOYSA-N |
CN1CCN(CC1)c2ccc(NC(=O)c3oc(cc3)C#N)c(c2 )N4CCCCC4; CN1CCN(CC1)c2ccc(c(c2)N3CCCCC 3)NC(=O)c4ccc(o4)C#N |
5-cyano-N-[4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]furan-2-carboxamide |
| 31286 | KRM CHEMBL241634 ZINC000000143094 |
1 | C19 H19 N3 O2 | InChI=1S/C19H19N3O2/c1-2- 4-16(5-3-1)24-17-8-6-15(7 -9-17)18-14-19(21-20-18)2 2-10-12-23-13-11-22/h1-9, 14H,10-13H2,(H,20,21); WQWBZRVAFAMASC-UHFFFAOYSA-N |
C1CN(CCO1)c2cc([nH]n2)c3ccc(Oc4ccccc4)cc 3; n3nc(c2ccc(Oc1ccccc1)cc2)cc3N4CCOCC4; c1ccc(cc1)Oc2ccc(cc2)c3cc(n[nH]3)N4CCOC C4 |
4-[5-(4-PHENOXYPHENYL)-1H-PYRAZOL-3-YL]MORPHOLINE |
| 31287 | KRN ZINC000238699601 |
10 | C10 H12 O4 | InChI=1S/C10H12O4/c11-8-4 -2-1-3-7(8)9(12)5-6-10(13 )14/h1-4,9,11-12H,5-6H2,( H,13,14)/t9-/m1/s1; DHPGRNIALDCANN-SECBINFHSA-N |
c1ccc(c(c1)C(CCC(=O)O)O)O; c1ccc(c(c1)[C @@H](CCC(=O)O)O)O; C(C(O)=O)CC(c1c(cccc1 )O)O; O[CH](CCC(O)=O)c1ccccc1O; O[C@H](C CC(O)=O)c1ccccc1O |
(4R)-4-hydroxy-4-(2-hydroxyphenyl)butanoic acid |
| 31288 | KRO CHEMBL3990191 ZINC000095921083 |
2 | C14 H13 F N2 O4 | InChI=1S/C14H13FN2O4/c1-7 -6-8(3-5-10(7)15)2-4-9-11 (13(19)20)16-14(21)17-12( 9)18/h3,5-6H,2,4H2,1H3,(H ,19,20)(H2,16,17,18,21); ZLAJUTPBANPKKJ-UHFFFAOYSA-N |
O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(F)c(c2) C; Cc1cc(ccc1F)CCC2=C(NC(=O)NC2=O)C(=O)O ; Cc1cc(CCC2=C(NC(=O)NC2=O)C(O)=O)ccc1F |
5-[2-(4-fluoro-3-methylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 31289 | KRP CHEMBL1081659 ZINC000049036965 |
1 | C19 H21 N3 O3 | InChI=1S/C19H21N3O3/c1-5- 6-22-16(15(11(2)3)18(24)2 1-19(22)25)17(23)14-8-12( 4)7-13(9-14)10-20/h7-9,11 H,5-6H2,1-4H3,(H,21,24,25 ); ZXONPSZUOLSXSE-UHFFFAOYSA-N |
CCCN1C(=C(C(=O)NC1=O)C(C)C)C(=O)c2cc(cc( c2)C#N)C; CCCN1C(=O)NC(=O)C(=C1C(=O)c2cc (C)cc(c2)C#N)C(C)C |
3-methyl-5-{[5-(1-methylethyl)-2,6-dioxo-3-propyl-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}benzonitrile |
| 31290 | KRQ CHEMBL4581461 |
1 | C11 H10 N6 | InChI=1S/C11H10N6/c1-12-1 1-13-6-4-9(16-11)8-7-15-1 7-10(8)3-2-5-14-17/h2-7H, 1H3,(H,12,13,16); AXNJRTBQYGIJON-UHFFFAOYSA-N |
CNc1nccc(n1)c2cnn3c2cccn3; CNc1nccc(n1)c 2cnn3ncccc23 |
~{N}-methyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine |
| 31291 | KRS CHEMBL448685 |
32 | C16 H20 O5 | InChI=1S/C16H20O5/c1-9-3- 2-4-12(20-9)8-13-6-10-5-1 1(17)7-14(18)15(10)16(19) 21-13/h5,7,9,12-13,17-18H ,2-4,6,8H2,1H3/t9-,12+,13 +/m0/s1; WOMKDMUZNBFXKG-ZWKOPEQDSA-N |
CC1CCCC(O1)CC2Cc3cc(cc(c3C(=O)O2)O)O; O= C3OC(CC1OC(CCC1)C)Cc2cc(O)cc(O)c23; C[C@ H]1CCC[C@@H](O1)C[C@H]2Cc3cc(cc(c3C(=O)O 2)O)O; C[C@H]1CCC[C@H](C[C@H]2Cc3cc(O)cc (O)c3C(=O)O2)O1; C[CH]1CCC[CH](C[CH]2Cc3 cc(O)cc(O)c3C(=O)O2)O1 |
cladosporin; (3R)-3-[[(2R,6S)-6-methyloxan-2-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one |
| 31292 | KRT CHEMBL140747 ZINC000169747023 |
1 | C9 H9 B O4 | InChI=1S/C9H9BO4/c11-9(12 )5-4-7-2-1-3-8(6-7)10(13) 14/h1-6,13-14H,(H,11,12)/ b5-4+; QCHIEOGZUMAQKI-SNAWJCMRSA-N |
B(c1cccc(c1)/C=C/C(=O)O)(O)O; OB(O)c1ccc c(C=CC(O)=O)c1; B(c1cccc(c1)C=CC(=O)O)(O )O; OB(O)c1cccc(/C=C/C(O)=O)c1 |
(~{E})-3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic acid |
| 31293 | KRU | 3 | C19 H21 N2 O | InChI=1S/C19H20N2O/c22-19 (21-12-15-8-4-5-9-16(15)1 3-21)18-10-17(11-20-18)14 -6-2-1-3-7-14/h1-9,17-18, 20H,10-13H2/p+1/t17-,18-/ m1/s1; CNNYTLGFUDHERQ-QZTJIDSGSA-O |
c1ccc(cc1)C2CC([NH2+]C2)C(=O)N3Cc4ccccc4 C3; c1ccc(cc1)[C@@H]2C[C@@H]([NH2+]C2)C( =O)N3Cc4ccccc4C3; O=C([CH]1C[CH](C[NH2+] 1)c2ccccc2)N3Cc4ccccc4C3; O=C([C@H]1C[C@ H](C[NH2+]1)c2ccccc2)N3Cc4ccccc4C3 |
1,3-dihydroisoindol-2-yl-[(2R,4S)-4-phenylpyrrolidin-1-ium-2-yl]methanone |
| 31294 | KRV CHEMBL1081658 ZINC000043201700 |
1 | C18 H19 N3 O3 | InChI=1S/C18H19N3O3/c1-5- 21-15(14(10(2)3)17(23)20- 18(21)24)16(22)13-7-11(4) 6-12(8-13)9-19/h6-8,10H,5 H2,1-4H3,(H,20,23,24); AYPIJAMXGVYYRQ-UHFFFAOYSA-N |
CCN1C(=C(C(=O)NC1=O)C(C)C)C(=O)c2cc(cc(c 2)C#N)C; CCN1C(=O)NC(=O)C(=C1C(=O)c2cc(C )cc(c2)C#N)C(C)C |
3-{[3-ethyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile |
| 31295 | KRW CHEMBL2001019 DB12848 ZINC000043195316 |
1 | C19 H16 N8 O | InChI=1S/C19H16N8O/c28-7- 6-26-12-15(9-22-26)17-10- 21-18-19(23-17)27(25-24-1 8)11-13-3-4-16-14(8-13)2- 1-5-20-16/h1-5,8-10,12,28 H,6-7,11H2; PDMUGYOXRHVNMO-UHFFFAOYSA-N |
c1cc2cc(ccc2nc1)Cn3c4c(ncc(n4)c5cnn(c5)C CO)nn3; OCCn1cc(cn1)c2cnc3nnn(Cc4ccc5ncc cc5c4)c3n2; OCCn5ncc(c1nc2c(nc1)nnn2Cc4c c3cccnc3cc4)c5 |
2-{4-[1-(QUINOLIN-6-YLMETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRAZIN-6-YL]-1H-PYRAZOL-1-YL}ETHANOL |
| 31296 | KRX CHEMBL3425948 ZINC000117946114 |
2 | C20 H22 F3 N3 O2 | InChI=1S/C20H22F3N3O2/c1- 28-17-4-2-3-14(11-17)18-6 -5-15(12-24-18)19(27)25-1 6-7-9-26(10-8-16)13-20(21 ,22)23/h2-6,11-12,16H,7-1 0,13H2,1H3,(H,25,27); KJXMFUFGGQJXRP-UHFFFAOYSA-N |
FC(F)(F)CN3CCC(NC(=O)c1ccc(nc1)c2cccc(OC )c2)CC3; COc1cccc(c1)c2ccc(cn2)C(=O)NC3C CN(CC3)CC(F)(F)F |
6-(3-methoxyphenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide |
| 31297 | KRY | 2 | C15 H11 F2 N3 O3 S | InChI=1S/C15H11F2N3O3S/c1 6-10-1-6-14(13(17)9-10)20 -8-7-19(15(20)21)11-2-4-1 2(5-3-11)24(18,22)23/h1-9 H,(H2,18,22,23); GEYINGHKGSVZTE-UHFFFAOYSA-N |
c1cc(ccc1N2C=CN(C2=O)c3ccc(cc3F)F)S(=O)( =O)N; N[S](=O)(=O)c1ccc(cc1)N2C=CN(C2=O) c3ccc(F)cc3F; Fc1cc(F)ccc1N2C(N(C=C2)c3c cc(S(=O)(=O)N)cc3)=O |
4-[3-(2,4-difluorophenyl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]benzene-1-sulfonamide |
| 31298 | KRZ CHEMBL4471968 |
1 | C20 H25 I N4 O9 | InChI=1S/C20H25IN4O9/c21- 12-3-1-11(2-4-12)17(29)22 -10-8-15(26)24-14(19(32)3 3)7-9-23-20(34)25-13(18(3 0)31)5-6-16(27)28/h1-4,13 -14H,5-10H2,(H,22,29)(H,2 4,26)(H,27,28)(H,30,31)(H ,32,33)(H2,23,25,34)/t13- ,14-/m0/s1; GMICYHSMDRPTBB-KBPBESRZSA-N |
OC(=O)CC[C@H](NC(=O)NCC[C@H](NC(=O)CCNC( =O)c1ccc(I)cc1)C(O)=O)C(O)=O; c1cc(ccc1C (=O)NCCC(=O)NC(CCNC(=O)NC(CCC(=O)O)C(=O) O)C(=O)O)I; c1cc(ccc1C(=O)NCCC(=O)N[C@@H ](CCNC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O )I; OC(=O)CC[CH](NC(=O)NCC[CH](NC(=O)CCN C(=O)c1ccc(I)cc1)C(O)=O)C(O)=O |
(2~{S})-2-[[(3~{S})-3-[3-[(4-iodophenyl)carbonylamino]propanoylamino]-4-oxidanyl-4-oxidanylidene-butyl]carbamoylamino]pentanedioic acid |
| 31299 | KS0 CHEMBL4204455 |
1 | C14 H19 F N2 O | InChI=1S/C14H19FN2O/c1-2- 14(18)17-9-7-16(8-10-17)1 1-12-3-5-13(15)6-4-12/h3- 6H,2,7-11H2,1H3; DFWHOCVEAQNIBM-UHFFFAOYSA-N |
CCC(=O)N1CCN(CC1)Cc2ccc(cc2)F; CCC(=O)N1 CCN(CC1)Cc2ccc(F)cc2; CCC(=O)N1CCN(Cc2cc c(F)cc2)CC1 |
1-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}propan-1-one |
| 31300 | KS1 CHEMBL1081312 DB08052 ZINC000020148984 |
9 | C17 H17 N7 | InChI=1S/C17H17N7/c18-15- 13-14(11-7-10-5-6-19-16(1 0)20-8-11)23-24(12-3-1-2- 4-12)17(13)22-9-21-15/h5- 9,12H,1-4H2,(H,19,20)(H2, 18,21,22); NVRXTLZYXZNATH-UHFFFAOYSA-N |
c1c[nH]c2c1cc(cn2)c3c4c(ncnc4n(n3)C5CCCC 5)N; Nc1ncnc2n(nc(c3cnc4[nH]ccc4c3)c12)C 5CCCC5; n1c(c2c(nc1)n(nc2c3cc4ccnc4nc3)C 5CCCC5)N |
1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
| 31301 | KS2 CHEMBL3237966 ZINC000169311031 |
1 | C15 H19 N3 O5 | InChI=1S/C15H19N3O5/c1-7- 2-4-8(5-3-7)14-16-15(18-1 7-14)13-12(22)11(21)10(20 )9(6-19)23-13/h2-5,9-13,1 9-22H,6H2,1H3,(H,16,17,18 )/t9-,10-,11+,12-,13-/m1/ s1; YAGKTBWCGRXONX-UJPOAAIJSA-N |
Cc1ccc(cc1)c2[nH]c(nn2)[CH]3O[CH](CO)[CH ](O)[CH](O)[CH]3O; Cc1ccc(cc1)c2[nH]c(nn 2)C3C(C(C(C(O3)CO)O)O)O; Cc1ccc(cc1)c2[n H]c(nn2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]( O)[C@H]3O; Cc1ccc(cc1)c2[nH]c(nn2)[C@H]3 [C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-methylphenyl)-4~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol |
| 31302 | KS3 CHEMBL2408225 ZINC000096273225 |
4 | C18 H19 N3 O5 | InChI=1S/C18H19N3O5/c22-8 -12-13(23)14(24)15(25)16( 26-12)18-19-17(20-21-18)1 1-6-5-9-3-1-2-4-10(9)7-11 /h1-7,12-16,22-25H,8H2,(H ,19,20,21)/t12-,13-,14+,1 5-,16-/m1/s1; FJYFMJBUCUOYNH-IBEHDNSVSA-N |
c1ccc2cc(ccc2c1)c3nc([nH]n3)C4C(C(C(C(O4 )CO)O)O)O; c1ccc2cc(ccc2c1)c3nc([nH]n3)[ C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O )O; OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2 [nH]nc(n2)c3ccc4ccccc4c3; OC[C@H]1O[C@H] ([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]nc(n2)c 3ccc4ccccc4c3 |
(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(3-naphthalen-2-yl-1~{H}-1,2,4-triazol-5-yl)oxane-3,4,5-triol |
| 31303 | KS4 CHEMBL1233881 DB08053 ZINC000008581973 |
2 | C17 H19 N5 O2 | InChI=1S/C17H19N5O2/c1-23 -12-7-6-10(8-13(12)24-2)1 5-14-16(18)19-9-20-17(14) 22(21-15)11-4-3-5-11/h6-9 ,11H,3-5H2,1-2H3,(H2,18,1 9,20); ITOYZJGFTNTKKR-UHFFFAOYSA-N |
n1c(c2c(nc1)n(nc2c3ccc(OC)c(OC)c3)C4CCC4 )N; COc1ccc(cc1OC)c2nn(C3CCC3)c4ncnc(N)c 24; COc1ccc(cc1OC)c2c3c(ncnc3n(n2)C4CCC4 )N |
1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
| 31304 | KS5 CHEMBL1233882 DB08054 ZINC000020148983 |
1 | C17 H16 N6 | InChI=1S/C17H16N6/c1-10(2 )23-17-14(16(18)20-9-21-1 7)15(22-23)12-5-6-13-11(8 -12)4-3-7-19-13/h3-10H,1- 2H3,(H2,18,20,21); GEZALMMCQYDFML-UHFFFAOYSA-N |
CC(C)n1nc(c2ccc3ncccc3c2)c4c(N)ncnc14; n 1c(c2c(nc1)n(nc2c4cc3cccnc3cc4)C(C)C)N; CC(C)n1c2c(c(n1)c3ccc4c(c3)cccn4)c(ncn2) N |
1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
| 31305 | KS6 CHEMBL5095235 |
1 | C22 H29 F N4 O2 | InChI=1S/C22H29FN4O2/c1-1 4-6-7-19(23)18-13-20(25-2 1(14)18)22(29)24-16-4-3-5 -17(12-16)27-10-8-26(9-11 -27)15(2)28/h6-7,13,16-17 ,25H,3-5,8-12H2,1-2H3,(H, 24,29)/t16-,17+/m1/s1; PGNLXEBQMQHFNK-SJORKVTESA-N |
Cc1ccc(c2c1[nH]c(c2)C(=O)NC3CCCC(C3)N4CC N(CC4)C(=O)C)F; CC(=O)N1CCN(CC1)[CH]2CCC [CH](C2)NC(=O)c3[nH]c4c(C)ccc(F)c4c3; Cc 1ccc(c2c1[nH]c(c2)C(=O)N[C@@H]3CCC[C@@H] (C3)N4CCN(CC4)C(=O)C)F; CC(=O)N1CCN(CC1) [C@H]2CCC[C@H](C2)NC(=O)c3[nH]c4c(C)ccc( F)c4c3; Fc1ccc(C)c2[NH]c(cc12)C(=O)NC1CC (CCC1)N1CCN(CC1)C(C)=O |
N-[(1R,3S)-3-(4-acetylpiperazin-1-yl)cyclohexyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide |
| 31306 | KS7 CHEMBL4791017 |
3 | C25 H32 N6 O3 | InChI=1S/C25H32N6O3/c1-18 -13-20(5-8-26-18)30-9-6-2 5(7-10-30)17-31(12-11-29( 25)2)24-27-23(28-34-24)19 -14-21(32-3)16-22(15-19)3 3-4/h5,8,13-16H,6-7,9-12, 17H2,1-4H3; NZYTZRHHBAJPKN-UHFFFAOYSA-N |
COc1cc(cc(c1)OC)c5noc(N2CCN(C4(C2)CCN(c3 cc(ncc3)C)CC4)C)n5; COc1cc(OC)cc(c1)c2no c(n2)N3CCN(C)C4(CCN(CC4)c5ccnc(C)c5)C3; Cc1cc(ccn1)N2CCC3(CC2)CN(CCN3C)c4nc(no4) c5cc(cc(c5)OC)OC |
4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methyl-9-(2-methylpyridin-4-yl)-1,4,9-triazaspiro[5.5]undecane |
| 31307 | KS8 CHEMBL581 DB14207 ZINC000004213382 |
4 | C23 H34 N O5 P | InChI=1S/C23H34NO5P/c25-2 2(17-30(28,29)14-8-7-11-1 8-9-3-1-4-10-18)24-16-20( 15-21(24)23(26)27)19-12-5 -2-6-13-19/h1,3-4,9-10,19 -21H,2,5-8,11-17H2,(H,26, 27)(H,28,29)/t20-,21+/m1/ s1; WOIWWYDXDVSWAZ-RTWAWAEBSA-N |
c1ccc(cc1)CCCCP(=O)(CC(=O)N2C[C@@H](C[C@ H]2C(=O)O)C3CCCCC3)O; OC(=O)[C@@H]1C[C@H ](CN1C(=O)C[P](O)(=O)CCCCc2ccccc2)C3CCCC C3; OC(=O)[CH]1C[CH](CN1C(=O)C[P](O)(=O) CCCCc2ccccc2)C3CCCCC3; c1ccc(cc1)CCCCP(= O)(CC(=O)N2CC(CC2C(=O)O)C3CCCCC3)O |
fosinoprilat |
| 31308 | KS9 | 2 | C15 H21 N O3 | InChI=1S/C15H21NO3/c1-4-1 1(2)14(12(3)17)16-15(18)1 9-10-13-8-6-5-7-9-13/h5-9 ,11,14H,4,10H2,1-3H3,(H,1 6,18)/t11-,14-/m0/s1; TXYUIZZOGVQKQF-FZMZJTMJSA-N |
CC[CH](C)[CH](NC(=O)OCc1ccccc1)C(C)=O; C C[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(C)=O; CCC(C)C(C(=O)C)NC(=O)OCc1ccccc1; CC[C@H] (C)[C@@H](C(=O)C)NC(=O)OCc1ccccc1 |
(phenylmethyl) N-[(3S,4S)-4-methyl-2-oxidanylidene-hexan-3-yl]carbamate; benzyl ((3S,4R)-1-chloro-4-methyl-2-oxohexan-3-yl)carb (reacted form of) |
| 31309 | KSA CHEMBL281948 DB02152 ZINC000003872984 |
7 | C27 H21 N3 O5 | InChI=1S/C27H21N3O5/c1-26 -27(33,25(32)34-2)11-18(3 5-26)29-16-9-5-3-7-13(16) 20-21-15(12-28-24(21)31)1 9-14-8-4-6-10-17(14)30(26 )23(19)22(20)29/h3-10,18, 33H,11-12H2,1-2H3,(H,28,3 1)/t18-,26+,27+/m1/s1; KOZFSFOOLUUIGY-SOLYNIJKSA-N |
C[C@@]12[C@](C[C@@H](O1)n3c4ccccc4c5c3c6 n2c7ccccc7c6c8c5C(=O)NC8)(C(=O)OC)O; O=C 5NCc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7c cccc67)CC8(O)C(=O)OC)C; CC12C(CC(O1)n3c4 ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(C( =O)OC)O; COC(=O)[C]1(O)C[CH]2O[C]1(C)n3c 4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35; C OC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n3c4ccccc 4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 |
K-252A |
| 31310 | KSB | 0 | C39 H21 N13 Ru | InChI=1S/C19H9N5.2C10H6N4 .Ru/c20-10-11-5-6-14-15(9 -11)24-19-13-4-2-8-22-17( 13)16-12(18(19)23-14)3-1- 7-21-16;2*1-2-8-10(14-6-4 -12-8)9-7(1)11-3-5-13-9;/ h1-9H;2*1-6H;/q;;;+6; HNFPSJMHTKCUIN-UHFFFAOYSA-N |
c1cc2c3c(c4ccc[n+]5c4c2[n+](c1)[Ru]567([ n+]8ccnc9c8c1[n+]6ccnc1cc9)[n+]1ccnc2c1c 1[n+]7ccnc1cc2)nc1cc(ccc1n3)C#N; N#Cc1cc c2nc3c4ccc[n+]5c4c6c(ccc[n+]6[Ru]578([n+ ]9ccnc%10ccc%11ncc[n+]7c%11c9%10)[n+]%12 ccnc%13ccc%14ncc[n+]8c%14c%12%13)c3nc2c1 |
lambda-[Ru(tap2-dppz-CN)]2+; Cyano-derivative of Ruthenium-dipyridophenazine |
| 31311 | KSC ZINC000064744179 |
1 | C19 H22 N6 O2 | InChI=1S/C19H22N6O2/c1-11 -9-15(21-10-12-3-4-12)25- 19(22-11)16(17(20)26)18(2 4-25)23-13-5-7-14(27-2)8- 6-13/h5-9,12,21H,3-4,10H2 ,1-2H3,(H2,20,26)(H,23,24 ); MQQLFCCVKCAWKZ-UHFFFAOYSA-N |
Cc1cc(n2c(n1)c(c(n2)Nc3ccc(cc3)OC)C(=O)N )NCC4CC4; COc1ccc(Nc2nn3c(NCC4CC4)cc(C)n c3c2C(N)=O)cc1 |
7-[(cyclopropylmethyl)amino]-2-[(4-methoxyphenyl)amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide |
| 31312 | KSD CHEMBL5960847 |
2 | C26 H29 N O5 | InChI=1S/C26H29NO5/c1-17- 20(11-8-12-22(17)19-9-6-5 -7-10-19)16-32-21-13-24(3 0-3)23(25(14-21)31-4)15-2 7-18(2)26(28)29/h5-14,18, 27H,15-16H2,1-4H3,(H,28,2 9)/t18-/m1/s1; JAVOOZFIZRTIMB-GOSISDBHSA-N |
COc1cc(OCc2cccc(c2C)c3ccccc3)cc(OC)c1CN[ C@H](C)C(O)=O; Cc1c(cccc1c2ccccc2)COc3cc (c(c(c3)OC)CN[C@H](C)C(=O)O)OC; COc1cc(O Cc2cccc(c2C)c3ccccc3)cc(OC)c1CN[CH](C)C( O)=O; Cc1c(cccc1c2ccccc2)COc3cc(c(c(c3)O C)CNC(C)C(=O)O)OC; c3cc(COc1cc(OC)c(c(c1 )OC)CNC(C(=O)O)C)c(C)c(c2ccccc2)c3 |
N-({2,6-dimethoxy-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)-D-alanine |
| 31313 | KSE CHEMBL260114 ZINC000029063390 |
1 | C20 H27 N7 O3 | InChI=1S/C20H27N7O3/c1-11 -6-15(23-10-20(2,3)22)27- 19(24-11)16(17(21)28)18(2 6-27)25-12-7-13(29-4)9-14 (8-12)30-5/h6-9,23H,10,22 H2,1-5H3,(H2,21,28)(H,25, 26); BMQFLKKGNQVSNN-UHFFFAOYSA-N |
COc1cc(Nc2nn3c(NCC(C)(C)N)cc(C)nc3c2C(N) =O)cc(OC)c1; Cc1cc(n2c(n1)c(c(n2)Nc3cc(c c(c3)OC)OC)C(=O)N)NCC(C)(C)N |
7-[(2-amino-2-methylpropyl)amino]-2-[(3,5-dimethoxyphenyl)amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide |
| 31314 | KSF CHEMBL462228 DB08055 ZINC000039033939 |
1 | C18 H13 Cl N4 | InChI=1S/C18H13ClN4/c19-1 4-8-4-5-9-15(14)22-18-17- 10-20-12-23(17)16(11-21-1 8)13-6-2-1-3-7-13/h1-12H, (H,21,22); NNBICZMPIJMWGC-UHFFFAOYSA-N |
Clc1ccccc1Nc2ncc(n3cncc23)c4ccccc4; Clc1 ccccc1Nc3ncc(n2c3cnc2)c4ccccc4; c1ccc(cc 1)c2cnc(c3n2cnc3)Nc4ccccc4Cl |
N-(2-chlorophenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine |
| 31315 | KSG ZINC000100042889 |
0 | C14 H25 N3 O9 | InChI=1S/C14H25N3O9/c1-3- 5(17-12(16)13(23)24)2-4(1 5)14(25-3)26-11-9(21)7(19 )6(18)8(20)10(11)22/h3-11 ,14,18-22H,2,15H2,1H3,(H2 ,16,17)(H,23,24)/t3-,4+,5 +,6-,7+,8+,9-,10+,11+,14- /m1/s1; PVTHJAPFENJVNC-MHRBZPPQSA-N |
[H]/N=C(/C(=O)O)\N[C@H]1C[C@@H]([C@H](O[ C@@H]1C)OC2[C@H]([C@H](C([C@@H]([C@H]2O) O)O)O)O)N; C[C@H]1O[C@H](O[C@@H]2[C@@H]( O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H ](N)C[C@@H]1NC(=N)C(O)=O; [H]N=C(C(=O)O) NC1CC(C(OC1C)OC2C(C(C(C(C2O)O)O)O)O)N; O =C(O)C(=[N@H])NC2C(OC(OC1C(O)C(O)C(O)C(O )C1O)C(N)C2)C; C[CH]1O[CH](O[CH]2[CH](O) [CH](O)[CH](O)[CH](O)[CH]2O)[CH](N)C[CH] 1NC(=N)C(O)=O |
(1S,2R,3S,4R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL 2-AMINO-4-{[CARBOXY(IMINO)METHYL]AMINO}-2,3,4,6-TETRADEOXY-ALPHA-D-ARABINO-HEXOPYRANOSIDE; KASUGAMYCIN |
| 31316 | KSH ZINC000058650390 |
1 | C22 H28 N6 O4 | InChI=1S/C22H28N6O4/c1-4- 13-10-18(27-7-5-6-15(27)1 2-29)28-22(25-13)19(20(23 )30)21(26-28)24-14-8-16(3 1-2)11-17(9-14)32-3/h8-11 ,15,29H,4-7,12H2,1-3H3,(H 2,23,30)(H,24,26)/t15-/m1 /s1; ITADTXCJWWSRJO-OAHLLOKOSA-N |
CCc1cc(N2CCC[C@@H]2CO)n3nc(Nc4cc(OC)cc(O C)c4)c(C(N)=O)c3n1; CCc1cc(n2c(n1)c(c(n2 )Nc3cc(cc(c3)OC)OC)C(=O)N)N4CCCC4CO; CCc 1cc(n2c(n1)c(c(n2)Nc3cc(cc(c3)OC)OC)C(=O )N)N4CCC[C@@H]4CO; CCc1cc(N2CCC[CH]2CO)n 3nc(Nc4cc(OC)cc(OC)c4)c(C(N)=O)c3n1 |
2-[(3,5-dimethoxyphenyl)amino]-5-ethyl-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide |
| 31317 | KSI | 1 | C17 H25 Cl N2 O | InChI=1S/C17H25ClN2O/c1-1 3(2)9-17-12-19(14(3)21)7- 8-20(17)11-15-5-4-6-16(18 )10-15/h4-6,10,13,17H,7-9 ,11-12H2,1-3H3/t17-/m0/s1; NQWZHKWPOKKPNU-KRWDZBQOSA-N |
CC(C)C[C@H]1CN(CCN1Cc2cccc(c2)Cl)C(=O)C; CC(C)C[CH]1CN(CCN1Cc2cccc(Cl)c2)C(C)=O; CC(C)C[C@H]1CN(CCN1Cc2cccc(Cl)c2)C(C)=O ; CC(C)CC1CN(CCN1Cc2cccc(c2)Cl)C(=O)C; C C(C)CC1CN(CCN1Cc1cc(Cl)ccc1)C(C)=O |
1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethan-1-one |
| 31318 | KSJ | 12 | C14 H16 O4 | InChI=1S/C14H16O4/c15-12- 7-2-1-5-11(12)14(18)10-6- 3-4-9(10)8-13(16)17/h1-2, 5,7,9-10,15H,3-4,6,8H2,(H ,16,17)/t9-,10+/m0/s1; LULBZYDRYZGRST-VHSXEESVSA-N |
OC(=O)C[C@@H]1CCC[C@H]1C(=O)c2ccccc2O; C 1(CCCC1CC(O)=O)C(c2ccccc2O)=O; c1ccc(c(c 1)C(=O)[C@@H]2CCC[C@H]2CC(=O)O)O; OC(=O) C[CH]1CCC[CH]1C(=O)c2ccccc2O; c1ccc(c(c1 )C(=O)C2CCCC2CC(=O)O)O |
[(1S,2R)-2-(2-hydroxybenzene-1-carbonyl)cyclopentyl]acetic acid |
| 31319 | KSK ZINC000006745353 |
1 | C22 H29 N7 O3 | InChI=1S/C22H29N7O3/c1-22 (2,24)11-25-17-10-16(12-5 -6-12)27-21-18(19(23)30)2 0(28-29(17)21)26-13-7-14( 31-3)9-15(8-13)32-4/h7-10 ,12,25H,5-6,11,24H2,1-4H3 ,(H2,23,30)(H,26,28); XNYWWKRLFGHJRZ-UHFFFAOYSA-N |
COc1cc(Nc2nn3c(NCC(C)(C)N)cc(nc3c2C(N)=O )C4CC4)cc(OC)c1; CC(C)(CNc1cc(nc2n1nc(c2 C(=O)N)Nc3cc(cc(c3)OC)OC)C4CC4)N |
7-[(2-amino-2-methylpropyl)amino]-5-cyclopropyl-2-[(3,5-dimethoxyphenyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide |
| 31320 | KSL CHEMBL223873 DB08056 |
1 | C20 H18 N4 | InChI=1S/C20H18N4/c1-14-7 -6-8-15(2)19(14)23-20-18- 11-21-13-24(18)17(12-22-2 0)16-9-4-3-5-10-16/h3-13H ,1-2H3,(H,22,23); KKYYLKPGILUPOA-UHFFFAOYSA-N |
n2cc(n1c(cnc1)c2Nc3c(cccc3C)C)c4ccccc4; Cc1cccc(c1Nc2c3cncn3c(cn2)c4ccccc4)C; Cc 1cccc(C)c1Nc2ncc(n3cncc23)c4ccccc4 |
N-(2,6-dimethylphenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine |
| 31321 | KSM DB08057 ZINC000039033598 |
1 | C22 H23 Cl N6 | InChI=1S/C22H23ClN6/c1-14 -4-3-5-17(23)21(14)27-22- 20-11-24-13-29(20)19-10-1 6(6-7-18(19)26-22)28-9-8- 25-15(2)12-28/h3-7,10-11, 13,15,25H,8-9,12H2,1-2H3, (H,26,27)/t15-/m0/s1; VWJPPYCULHDHBB-HNNXBMFYSA-N |
Cc1cccc(c1Nc2c3cncn3c4cc(ccc4n2)N5CCNC(C 5)C)Cl; C[CH]1CN(CCN1)c2ccc3nc(Nc4c(C)cc cc4Cl)c5cncn5c3c2; Cc1cccc(c1Nc2c3cncn3c 4cc(ccc4n2)N5CCN[C@H](C5)C)Cl; C[C@H]1CN (CCN1)c2ccc3nc(Nc4c(C)cccc4Cl)c5cncn5c3c 2; Clc1cccc(c1Nc4nc2c(cc(cc2)N3CC(NCC3)C )n5c4cnc5)C |
N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]imidazo[1,5-a]quinoxalin-4-amine |
| 31322 | KSN ZINC000002242694 |
1 | C10 H16 N2 O7 | InChI=1S/C10H16N2O7/c11-5 (9(16)17)1-3-7(13)12-6(10 (18)19)2-4-8(14)15/h5-6H, 1-4,11H2,(H,12,13)(H,14,1 5)(H,16,17)(H,18,19)/t5-, 6-/m0/s1; OWQDWQKWSLFFFR-WDSKDSINSA-N |
N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)= O; N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)= O)C(O)=O; C(CC(=O)NC(CCC(=O)O)C(=O)O)C(C (=O)O)N; C(CC(=O)N[C@@H](CCC(=O)O)C(=O)O )[C@@H](C(=O)O)N |
(2~{S})-2-[[(4~{S})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid |
| 31323 | KSP | 12 | C14 H16 O4 | InChI=1S/C14H16O4/c15-12- 7-2-1-5-11(12)14(18)10-6- 3-4-9(10)8-13(16)17/h1-2, 5,7,9-10,15H,3-4,6,8H2,(H ,16,17)/t9-,10+/m1/s1; LULBZYDRYZGRST-ZJUUUORDSA-N |
OC(=O)C[C@H]1CCC[C@@H]1C(=O)c2ccccc2O; O C(=O)C[CH]1CCC[CH]1C(=O)c2ccccc2O; c1ccc c(c1O)C(C2C(CCC2)CC(O)=O)=O; c1ccc(c(c1) C(=O)[C@H]2CCC[C@@H]2CC(=O)O)O; c1ccc(c( c1)C(=O)C2CCCC2CC(=O)O)O |
[(1R,2S)-2-(2-hydroxybenzene-1-carbonyl)cyclopentyl]acetic acid |
| 31324 | KSR CHEMBL1233887 ZINC000001491344 |
1 | C16 H14 N4 O | InChI=1S/C16H14N4O/c1-20- 9-12(11-7-10(21-2)3-4-15( 11)20)13-8-14-16(19-13)18 -6-5-17-14/h3-9H,1-2H3,(H ,18,19); MIJMZVTYIXYSDK-UHFFFAOYSA-N |
COc1ccc2n(C)cc(c3[nH]c4nccnc4c3)c2c1; Cn 1cc(c2c1ccc(c2)OC)c3cc4c([nH]3)nccn4 |
6-(5-methoxy-1-methyl-1H-indol-3-yl)-5H-pyrrolo[2,3-b]pyrazine |
| 31325 | KSS ZINC000000009125 |
1 | C16 H17 N3 O2 S | InChI=1S/C16H17N3O2S/c1-4 -22-16-18-12(10-15-17-7-8 -19(15)16)11-5-6-13(20-2) 14(9-11)21-3/h5-10H,4H2,1 -3H3; VCAREOFNIBYKAE-UHFFFAOYSA-N |
CCSc1nc(cc2nccn12)c3ccc(OC)c(OC)c3; CCSc 1nc(cc2n1ccn2)c3ccc(c(c3)OC)OC |
7-(3,4-dimethoxyphenyl)-5-(ethylsulfanyl)imidazo[1,2-c]pyrimidine |
| 31326 | KST ZINC000058638954 |
0 | C11 H16 N2 O4 S | InChI=1S/C11H16N2O4S/c12- 8(10(14)15)3-1-2-4-13-7-5 -9(11(16)17)18-6-7/h5-6,8 ,13H,1-4,12H2,(H,14,15)(H ,16,17)/t8-/m0/s1; LWCMSOOFWFXQDZ-QMMMGPOBSA-N |
c1c(csc1C(=O)O)NCCCC[C@@H](C(=O)O)N; N[C H](CCCCNc1csc(c1)C(O)=O)C(O)=O; O=C(O)C( N)CCCCNc1cc(sc1)C(=O)O; c1c(csc1C(=O)O)N CCCCC(C(=O)O)N; N[C@@H](CCCCNc1csc(c1)C( O)=O)C(O)=O |
N~6~-(5-CARBOXY-3-THIENYL)-L-LYSINE |
| 31327 | KSU CHEMBL579013 ZINC000000368993 |
2 | C10 H9 N O2 | InChI=1S/C10H9NO2/c12-9-6 -7-10(13)11(9)8-4-2-1-3-5 -8/h1-5H,6-7H2; ZTUKZULGOCFJET-UHFFFAOYSA-N |
O=C1CCC(=O)N1c2ccccc2; c1ccc(cc1)N2C(=O) CCC2=O |
1-phenylpyrrolidine-2,5-dione; N-Phenylmaleimide (reacted form of) |
| 31328 | KSV | 108 | C5 H13 O6 P | InChI=1S/C5H13O6P/c1-2-10 -12(8,9)11-4-5(7)3-6/h5-7 H,2-4H2,1H3,(H,8,9)/t5-/m 1/s1; DXARXEBAXKHIOU-RXMQYKEDSA-N |
CCOP(=O)(O)OC[C@@H](CO)O; CCO[P](O)(=O)O C[C@H](O)CO; C(C)OP(=O)(OCC(CO)O)O; CCOP (=O)(O)OCC(CO)O; CCO[P](O)(=O)OC[CH](O)C O |
(2R)-2,3-dihydroxypropyl ethyl hydrogen (S)-phosphate |
| 31329 | KSW | 3 | C6 H6 O | InChI=1S/C6H6O/c1-5-3-2-4 -6(5)7/h2-4H,1H3; LYYZLRGLZHSYLN-UHFFFAOYSA-N |
CC1=CC=CC1=O | 2-methylcyclopenta-2,4-dien-1-one |
| 31330 | KSX | 1 | C14 H12 N4 O | InChI=1S/C14H12N4O/c1-10- 2-3-16-9-13(10)18-14(19)5 -11-4-12(6-15)8-17-7-11/h 2-4,7-9H,5H2,1H3,(H,18,19 ); MAYMKKDCBJTHBQ-UHFFFAOYSA-N |
O=C(Nc1cnccc1C)Cc1cc(C#N)cnc1; Cc1ccncc1 NC(=O)Cc2cc(cnc2)C#N; Cc1ccncc1NC(=O)Cc2 cncc(c2)C#N |
2-(5-cyanopyridin-3-yl)-N-(4-methylpyridin-3-yl)acetamide |
| 31331 | KSY | 21 | C17 H16 N2 O3 | InChI=1S/C17H16N2O3/c20-1 2-6-1-4-11(10-12)5-3-9-18 -14-8-2-7-13-15(14)17(22) 19-16(13)21/h1-2,4,6-8,10 ,18,20H,3,5,9H2,(H,19,21, 22); FOSBKXYPBTUPHU-UHFFFAOYSA-N |
c1cc(cc(c1)O)CCCNc2cccc3c2C(=O)NC3=O; c2 1C(=O)NC(c1c(ccc2)NCCCc3cccc(O)c3)=O; Oc 1cccc(CCCNc2cccc3C(=O)NC(=O)c23)c1 |
4-{[3-(3-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione |
| 31332 | KSZ | 1 | C28 H33 Cl N6 O4 | InChI=1S/C28H33ClN6O4/c1- 17-33-34-26-22(16-24(36)3 0-13-6-14-31-27(37)39-28( 2,3)4)32-25(18-7-9-19(29) 10-8-18)21-15-20(38-5)11- 12-23(21)35(17)26/h7-12,1 5,22H,6,13-14,16H2,1-5H3, (H,30,36)(H,31,37)/t22-/m 0/s1; VWFMCFRXMUQNOU-QFIPXVFZSA-N |
COc1ccc2n3c(C)nnc3[C@H](CC(=O)NCCCNC(=O) OC(C)(C)C)N=C(c4ccc(Cl)cc4)c2c1; Cc1nnc2 n1-c3ccc(cc3C(=N[C@H]2CC(=O)NCCCNC(=O)OC (C)(C)C)c4ccc(cc4)Cl)OC; Cc1nnc2n1-c3ccc (cc3C(=NC2CC(=O)NCCCNC(=O)OC(C)(C)C)c4cc c(cc4)Cl)OC; COc1ccc2n3c(C)nnc3[CH](CC(= O)NCCCNC(=O)OC(C)(C)C)N=C(c4ccc(Cl)cc4)c 2c1 |
~{tert}-butyl ~{N}-[3-[2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoylamino]propyl]carbamate |
| 31333 | KT0 CHEMBL371502 ZINC000028567519 |
3 | C17 H18 N6 O8 S | InChI=1S/C17H18N6O8S/c18- 14-11-15(20-6-19-14)23(7- 21-11)17-13(26)12(25)10(3 1-17)5-30-32(28,29)22-16( 27)8-3-1-2-4-9(8)24/h1-4, 6-7,10,12-13,17,24-26H,5H 2,(H,22,27)(H2,18,19,20)/ t10-,12-,13-,17-/m1/s1; SABYITLYKSVAAD-CNEMSGBDSA-N |
c1ccc(c(c1)C(=O)NS(=O)(=O)OCC2C(C(C(O2)n 3cnc4c3ncnc4N)O)O)O; Nc1ncnc2n(cnc12)[CH ]3O[CH](CO[S](=O)(=O)NC(=O)c4ccccc4O)[CH ](O)[CH]3O; Oc1ccccc1C(=O)NS(=O)(=O)OCC1 OC(n2cnc3c(N)ncnc32)C(O)C1O; c1ccc(c(c1) C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@ H](O2)n3cnc4c3ncnc4N)O)O)O; Nc1ncnc2n(cn c12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4c cccc4O)[C@@H](O)[C@H]3O |
5'-O-[(2-hydroxybenzoyl)sulfamoyl]adenosine |
| 31334 | KT1 | 20 | C18 H18 N2 O4 | InChI=1S/C18H18N2O4/c1-24 -15-10-12(21)8-7-11(15)4- 3-9-19-14-6-2-5-13-16(14) 18(23)20-17(13)22/h2,5-8, 10,19,21H,3-4,9H2,1H3,(H, 20,22,23); MCHANSUEWHRRRQ-UHFFFAOYSA-N |
c2cc1C(=O)NC(c1c(c2)NCCCc3c(OC)cc(cc3)O) =O; COc1cc(O)ccc1CCCNc2cccc3C(=O)NC(=O)c 23; COc1cc(ccc1CCCNc2cccc3c2C(=O)NC3=O)O |
4-{[3-(4-hydroxy-2-methoxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione |
| 31335 | KT2 CHEMBL4578839 |
2 | C21 H25 N9 O13 P2 | InChI=1S/C21H25N9O13P2/c2 2-15-7-1-2-29(16(7)25-5-2 4-15)19-12(32)13-9(41-19) 4-39-45(36,37)43-14-11(31 )8(3-38-44(34,35)42-13)40 -20(14)30-6-26-10-17(30)2 7-21(23)28-18(10)33/h1-2, 5-6,8-9,11-14,19-20,31-32 H,3-4H2,(H,34,35)(H,36,37 )(H2,22,24,25)(H3,23,27,2 8,33)/t8-,9-,11-,12-,13-, 14-,19-,20-/m1/s1; UTYHBKZTJXGVRM-NFASUMMFSA-N |
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O) (=O)O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O) O[CH]3[CH]4O)n6ccc7c(N)ncnc67; c1cn(c2c1 c(ncn2)N)C3C(C4C(O3)COP(=O)(OC5C(C(COP(= O)(O4)O)OC5n6cnc7c6N=C(NC7=O)N)O)O)O; c1 cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@H]4[C@H] (O3)COP(=O)(O[C@@H]5[C@@H]([C@@H](COP(=O )(O4)O)O[C@H]5n6cnc7c6N=C(NC7=O)N)O)O)O; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[ P](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5 CO[P](O)(=O)O[C@@H]3[C@@H]4O)n6ccc7c(N)n cnc67 |
2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one |
| 31336 | KT3 | 2 | C32 H40 F3 N7 O14 | InChI=1S/C32H40F3N7O14/c3 3-32(34,35)31(55,56)17(3- 1-2-16-24(36)41-30(37)42- 26(16)48)14-4-6-15(7-5-14 )25(47)40-20(29(53)54)9-1 2-22(44)38-18(27(49)50)8- 11-21(43)39-19(28(51)52)1 0-13-23(45)46/h4-7,17-20, 55-56H,1-3,8-13H2,(H,38,4 4)(H,39,43)(H,40,47)(H,45 ,46)(H,49,50)(H,51,52)(H, 53,54)(H5,36,37,41,42,48) /t17-,18?,19?,20-/m0/s1; DJAOVLPLLJHHPY-FVELJTHGSA-N |
c1cc(ccc1C(CCCc2c(nc(nc2O)N)N)C(C(F)(F)F )(O)O)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O )O)C(=O)O)C(=O)O)C(=O)O; O=C(O)C(NC(=O)C CC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)c1ccc(c c1)C(C(O)(O)C(F)(F)F)CCCc2c(O)nc(nc2N)N) CCC(=O)O; Nc1nc(N)c(CCC[CH](c2ccc(cc2)C( =O)N[CH](CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C( O)=O)C(O)=O)C(O)=O)C(O)(O)C(F)(F)F)c(O)n 1; c1cc(ccc1[C@H](CCCc2c(nc(nc2O)N)N)C(C (F)(F)F)(O)O)C(=O)N[C@@H](CCC(=O)N[C@H]( CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(= O)O; Nc1nc(N)c(CCC[C@@H](c2ccc(cc2)C(=O) N[C@@H](CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O )=O)C(O)=O)C(O)=O)C(O)(O)C(F)(F)F)c(O)n1 |
N-{4-4-(2,4-DIAMINO-6-OXO-1,6-DIHYDRO-PYRIMIDIN-5-YL)-1-(2,2,2-TRIFLUORO-1,1-DIHYDROXY-ETHYL)-BUT-2-YL-BENZOYL}-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GLUTAMIC ACID |
| 31337 | KT4 | 18 | C17 H16 N2 O4 | InChI=1S/C17H16N2O4/c20-1 1-7-6-10(14(21)9-11)3-2-8 -18-13-5-1-4-12-15(13)17( 23)19-16(12)22/h1,4-7,9,1 8,20-21H,2-3,8H2,(H,19,22 ,23); VXZFLUMBYFLMPU-UHFFFAOYSA-N |
C1(=O)c2c(C(N1)=O)c(ccc2)NCCCc3ccc(cc3O) O; Oc1ccc(CCCNc2cccc3C(=O)NC(=O)c23)c(O) c1; c1cc2c(c(c1)NCCCc3ccc(cc3O)O)C(=O)NC 2=O |
4-{[3-(2,4-dihydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione |
| 31338 | KT5 | 6 | C42 H54 F3 N9 O20 | InChI=1S/C42H54F3N9O20/c4 3-42(44,45)41(73,74)21(3- 1-2-20-32(46)53-40(47)54- 34(20)62)18-4-6-19(7-5-18 )33(61)52-26(39(71)72)11- 16-30(58)50-24(37(67)68)9 -14-28(56)48-22(35(63)64) 8-13-27(55)49-23(36(65)66 )10-15-29(57)51-25(38(69) 70)12-17-31(59)60/h4-7,21 -26,73-74H,1-3,8-17H2,(H, 48,56)(H,49,55)(H,50,58)( H,51,57)(H,52,61)(H,59,60 )(H,63,64)(H,65,66)(H,67, 68)(H,69,70)(H,71,72)(H5, 46,47,53,54,62)/t21-,22?, 23?,24?,25?,26-/m0/s1; IWEGOVKIJZGOSL-RCZRCYCLSA-N |
O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O) O)NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(= O)c1ccc(cc1)C(C(O)(O)C(F)(F)F)CCCc2c(O)n c(nc2N)N)CCC(=O)O; c1cc(ccc1C(CCCc2c(nc( nc2O)N)N)C(C(F)(F)F)(O)O)C(=O)NC(CCC(=O) NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O) O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O; Nc 1nc(N)c(CCC[CH](c2ccc(cc2)C(=O)N[CH](CCC (=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC (O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O )C(O)(O)C(F)(F)F)c(O)n1; Nc1nc(N)c(CCC[C @@H](c2ccc(cc2)C(=O)N[C@@H](CCC(=O)NC(CC C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O )=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)(O)C (F)(F)F)c(O)n1; c1cc(ccc1[C@H](CCCc2c(nc (nc2O)N)N)C(C(F)(F)F)(O)O)C(=O)N[C@@H](C CC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H] (CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C( =O)O)C(=O)O)C(=O)O |
N-{4-4-(2,4-DIAMINO-6-OXO-1,6-DIHYDRO-PYRIMIDIN-5-YL)-1-(2,2,2-TRIFLUORO-1,1-DIHYDROXY-ETHYL)-BUT-2-YL-BENZOYL}-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GLUTAMIC ACID |
| 31339 | KT6 | 2 | C9 H9 Cl2 N O2 S | InChI=1S/C9H9Cl2NO2S/c10- 6-3-5(8(15)4-7(6)11)9(14) 12-1-2-13/h3-4,13,15H,1-2 H2,(H,12,14); QAWZKMJXXMSMKK-UHFFFAOYSA-N |
c1c(c(cc(c1Cl)Cl)S)C(=O)NCCO; OCCNC(=O)c 1cc(Cl)c(Cl)cc1S |
4,5-bis(chloranyl)-N-(2-hydroxyethyl)-2-sulfanyl-benzamide; 5,6-Dichloro-2-(2-hydroxyethyl)-1,2-benzisothiazol-3-one (reacted form of) |
| 31340 | KT7 ZINC000039017409 |
3 | C8 H5 N O3 | InChI=1S/C8H5NO3/c10-4-1- 2-5-6(3-4)8(12)9-7(5)11/h 1-3,10H,(H,9,11,12); NHXFINXXELODNV-UHFFFAOYSA-N |
Oc1ccc2C(=O)NC(=O)c2c1; c1cc2c(cc1O)C(=O )NC2=O; c1c(ccc2C(NC(c12)=O)=O)O |
5-hydroxy-1H-isoindole-1,3(2H)-dione |
| 31341 | KT8 CHEMBL4577528 |
1 | C20 H23 F N10 O12 P2 | InChI=1S/C20H23FN10O12P2/ c21-8-12-7(41-18(8)30-4-2 6-9-14(22)24-3-25-15(9)30 )2-39-45(36,37)43-13-11(3 2)6(1-38-44(34,35)42-12)4 0-19(13)31-5-27-10-16(31) 28-20(23)29-17(10)33/h3-8 ,11-13,18-19,32H,1-2H2,(H ,34,35)(H,36,37)(H2,22,24 ,25)(H3,23,28,29,33)/t6-, 7-,8-,11-,12-,13-,18-,19- /m1/s1; VSWSFOHKUMIXAS-XBNNLADJSA-N |
c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5 C(C(COP(=O)(O4)O)OC5n6cnc7c6N=C(NC7=O)N) O)O)F)N; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[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]3[C@@H]4O)n6c nc7c(N)ncnc67; NC1=Nc2n(cnc2C(=O)N1)[CH] 3O[CH]4CO[P](O)(=O)O[CH]5[CH](F)[CH](O[C H]5CO[P](O)(=O)O[CH]3[CH]4O)n6cnc7c(N)nc nc67; 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@@H ](COP(=O)(O4)O)O[C@H]5n6cnc7c6N=C(NC7=O) N)O)O)F)N |
2'3'-cyclic-GMP-2'F-2'dAMP |
| 31342 | KT9 | 1 | C16 H16 N4 O3 | InChI=1S/C16H16N4O3/c1-10 -2-12(5-13(3-10)23-16-6-1 5(22)20-16)19-14(21)4-11- 7-17-9-18-8-11/h2-3,5,7-9 ,16H,4,6H2,1H3,(H,19,21)( H,20,22)/t16-/m0/s1; BBXRTGNKDKIMPV-INIZCTEOSA-N |
Cc1cc(cc(c1)OC2CC(=O)N2)NC(=O)Cc3cncnc3; Cc1cc(cc(c1)O[C@H]2CC(=O)N2)NC(=O)Cc3cn cnc3; Cc1cc(NC(=O)Cc2cncnc2)cc(O[CH]3CC( =O)N3)c1; Cc1cc(NC(=O)Cc2cncnc2)cc(O[C@H ]3CC(=O)N3)c1; Cc1cc(cc(OC2CC(=O)N2)c1)N C(=O)Cc1cncnc1 |
N-(3-methyl-5-{[(2S)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide |
| 31343 | KTA ZINC000004181834 |
2 | C8 H12 O3 | InChI=1S/C8H12O3/c9-7-3-1 -2-6(4-7)5-8(10)11/h6H,1- 5H2,(H,10,11)/t6-/m0/s1; RYTWPAUCABOYJP-LURJTMIESA-N |
C1C[C@@H](CC(=O)C1)CC(=O)O; C1CC(CC(=O)C 1)CC(=O)O; OC(=O)C[CH]1CCCC(=O)C1; O=C(O )CC1CC(=O)CCC1; OC(=O)C[C@H]1CCCC(=O)C1 |
(S)-CYCLOHEXANONE-2-ACETATE |
| 31344 | KTB | 0 | C23 H39 N O20 | InChI=1S/C23H39NO20/c25-2 -7(30)12(32)18-11(24-10(3 1)5-28)6(29)1-23(43-18,22 (38)39)44-19-13(33)8(3-26 )41-21(16(19)36)42-17-9(4 -27)40-20(37)15(35)14(17) 34/h6-9,11-21,25-30,32-37 H,1-5H2,(H,24,31)(H,38,39 )/t6-,7+,8+,9+,11+,12+,13 -,14+,15+,16+,17+,18+,19- ,20+,21-,23-/m0/s1; FGYWXADXUBZTCC-RRDLSPBXSA-N |
C1[C@@H]([C@H]([C@@H](O[C@]1(C(=O)O)O[C@ H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[ C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)[ C@@H]([C@@H](CO)O)O)NC(=O)CO)O; C1C(C(C( OC1(C(=O)O)OC2C(C(OC(C2O)OC3C(OC(C(C3O)O )O)CO)CO)O)C(C(CO)O)O)NC(=O)CO)O; OC[CH] (O)[CH](O)[CH]1O[C](C[CH](O)[CH]1NC(=O)C O)(O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH] (O)[CH](O)[CH](O)O[CH]3CO)[CH]2O)C(O)=O; OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](C[C@H ](O)[C@H]1NC(=O)CO)(O[C@H]2[C@@H](O)[C@@ H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C @H](O)O[C@@H]3CO)[C@@H]2O)C(O)=O |
NeuGc GM3 |
| 31345 | KTC CHEMBL1994343 |
4 | C18 H34 O3 | InChI=1S/C18H34O3/c1-2-3- 4-5-8-11-14-17(19)15-12-9 -6-7-10-13-16-18(20)21/h2 -16H2,1H3,(H,20,21); BGKROBBCCGUUCF-UHFFFAOYSA-N |
CCCCCCCCC(=O)CCCCCCCCC(=O)O; CCCCCCCCC(= O)CCCCCCCCC(O)=O; O=C(O)CCCCCCCCC(=O)CCC CCCCC |
10-oxooctadecanoic acid |
| 31346 | KTD CHEMBL2325183 ZINC000095580884 |
1 | C15 H12 N4 O2 S | InChI=1S/C15H12N4O2S/c20- 13(10-4-2-1-3-5-10)9-16-1 5(21)17-11-6-7-12-14(8-11 )22-19-18-12/h1-8H,9H2,(H 2,16,17,21); PKHSKYFMULMNOC-UHFFFAOYSA-N |
O=C(NCC(=O)c1ccccc1)Nc2ccc3nnsc3c2; O=C( c1ccccc1)CNC(=O)Nc2ccc3nnsc3c2; c1ccc(cc 1)C(=O)CNC(=O)Nc2ccc3c(c2)snn3 |
1-(1,2,3-benzothiadiazol-6-yl)-3-(2-oxo-2-phenylethyl)urea |
| 31347 | KTE | 2 | C10 H20 O9 | InChI=1S/C10H20O9/c11-1-5 (14)6(15)3-18-10(4-13)9(1 7)8(16)7(2-12)19-10/h5-9, 11-17H,1-4H2/t5-,6+,7+,8+ ,9-,10+/m0/s1; CPODZCVBMHISBV-NSTDSTDXSA-N |
C(C1C(C(C(O1)(CO)OCC(C(CO)O)O)O)O)O; C([ C@@H]1[C@H]([C@@H]([C@](O1)(CO)OC[C@H]([ C@H](CO)O)O)O)O)O; OC[CH](O)[CH](O)CO[C] 1(CO)O[CH](CO)[CH](O)[CH]1O; OC[C@H](O)[ C@H](O)CO[C@]1(CO)O[C@H](CO)[C@@H](O)[C@ @H]1O |
(2~{S},3~{R})-4-[(2~{R},3~{S},4~{S},5~{R})-2,5-bis(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxybutane-1,2,3-triol |
| 31348 | KTF | 2 | C24 H25 N5 O2 | InChI=1S/C24H25N5O2/c25-1 3-16-10-11-28(15-16)24(31 )20-14-26-29-22(30)12-21( 27-23(20)29)19-8-6-18(7-9 -19)17-4-2-1-3-5-17/h6-9, 12,14,16-17,27H,1-5,10-11 ,15H2/t16-/m0/s1; DGPFXAYXGFCGMH-INIZCTEOSA-N |
N#CC1CCN(C1)C(=O)c1cnn2C(=O)C=C(Nc12)c1c cc(cc1)C1CCCCC1; O=C1C=C(Nc2n1ncc2C(=O)N 3CC[CH](C3)C#N)c4ccc(cc4)C5CCCCC5; O=C1C =C(Nc2n1ncc2C(=O)N3CC[C@H](C3)C#N)c4ccc( cc4)C5CCCCC5; c1cc(ccc1C2CCCCC2)C3=CC(=O )n4c(c(cn4)C(=O)N5CCC(C5)C#N)N3; c1cc(cc c1C2CCCCC2)C3=CC(=O)n4c(c(cn4)C(=O)N5CC[ C@H](C5)C#N)N3 |
(3R)-1-[(8S)-5-(4-cyclohexylphenyl)-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonyl]pyrrolidine-3-carbonitrile |
| 31349 | KTG | 20 | C17 H16 N2 O3 | InChI=1S/C17H16N2O3/c20-1 2-8-6-11(7-9-12)3-2-10-18 -14-5-1-4-13-15(14)17(22) 19-16(13)21/h1,4-9,18,20H ,2-3,10H2,(H,19,21,22); ZVCRTIXCBWXHPP-UHFFFAOYSA-N |
C(CCNc2cccc1C(=O)NC(c12)=O)c3ccc(cc3)O; c1cc2c(c(c1)NCCCc3ccc(cc3)O)C(=O)NC2=O; Oc1ccc(CCCNc2cccc3C(=O)NC(=O)c23)cc1 |
4-{[3-(4-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione |
| 31350 | KTH | 0 | C4 H3 N O S | InChI=1S/C4H3NOS/c6-3-4-5 -1-2-7-4/h1-3H; ZGTFNNUASMWGTM-UHFFFAOYSA-N |
O=Cc1sccn1; O=Cc1nccs1; c1csc(n1)C=O | 2-KETOTHIAZOLE |
| 31351 | KTI | 1 | C16 H14 Cl2 N2 O4 S | InChI=1S/C16H14Cl2N2O4S/c 1-24-12-6-7-15(19-9-12)20 -16(21)8-14(18)25(22,23)1 0-11-4-2-3-5-13(11)17/h2- 9H,10H2,1H3,(H,19,20,21)/ b14-8-; BHUCHFWWYNHHHM-ZSOIEALJSA-N |
COc1ccc(nc1)NC(=O)/C=C(\S(=O)(=O)Cc2cccc c2Cl)/Cl; COc1ccc(NC(=O)\C=C(Cl)/[S](=O) (=O)Cc2ccccc2Cl)nc1; COc1ccc(NC(=O)C=C(C l)[S](=O)(=O)Cc2ccccc2Cl)nc1; COc1ccc(nc 1)NC(=O)C=C(S(=O)(=O)Cc2ccccc2Cl)Cl |
(E)-3-chloranyl-3-[(2-chlorophenyl)methylsulfonyl]-N-(5-methoxypyridin-2-yl)prop-2-enamide; (E)-2,3-dichloro-3-[(2-chlorophenyl)methylsulfonyl]-N-(6-methoxypyridin-2-yl)prop-2-enamide (reacted form of) |
| 31352 | KTJ CHEMBL3806058 |
1 | C9 H9 N3 O | InChI=1S/C9H9N3O/c10-9-8( 5-11-12-9)6-1-3-7(13)4-2- 6/h1-5,13H,(H3,10,11,12); WRERTDQKTDJJIZ-UHFFFAOYSA-N |
Nc1n[nH]cc1c2ccc(O)cc2; n2c(N)c(c1ccc(O) cc1)cn2; c1cc(ccc1c2c[nH]nc2N)O |
4-(3-amino-1H-pyrazol-4-yl)phenol |
| 31353 | KTK CHEMBL3805955 ZINC000095920745 |
2 | C15 H13 N3 O3 | InChI=1S/C15H13N3O3/c16-1 5-13(8-1-3-9(19)4-2-8)14( 17-18-15)11-6-5-10(20)7-1 2(11)21/h1-7,19-21H,(H3,1 6,17,18); QJXCNANYVSBOBZ-UHFFFAOYSA-N |
Nc1n[nH]c(c2ccc(O)cc2O)c1c3ccc(O)cc3; c1 cc(ccc1c2c([nH]nc2N)c3ccc(cc3O)O)O; Oc3c cc(c2c(c1ccc(O)cc1)c(nn2)N)c(O)c3 |
4-[3-amino-4-(4-hydroxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol |
| 31354 | KTL | 3 | C12 H24 O12 S2 | InChI=1S/C12H24O12S2/c13- 1-5(15)10(19)11(20)12(24- 26(21,22)23)7(17)4-25-3-6 (16)9(18)8(25)2-14/h5-20H ,1-4H2/t5-,6+,7+,8+,9-,10 +,11+,12+,25-/m0/s1; OMKXVFDVAGCPBS-QTIKZJLFSA-N |
C1C(C(C([S+]1CC(C(C(C(C(CO)O)O)O)OS(=O)( =O)[O-])O)CO)O)O; C1[C@H]([C@@H]([C@H]([ S@@+]1C[C@H]([C@H]([C@@H]([C@@H]([C@H](C O)O)O)O)OS(=O)(=O)[O-])O)CO)O)O; OC[CH]( O)[CH](O)[CH](O)[CH](O[S]([O-])(=O)=O)[C H](O)C[S+]1C[CH](O)[CH](O)[CH]1CO; OC[C@ H](O)[C@@H](O)[C@@H](O)[C@H](O[S]([O-])( =O)=O)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[ C@H]1CO |
(1S,2R,3R,4S)-1-{(1S)-2-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-1-yl]-1-hydroxyethyl}-2,3,4,5-tetrahydroxypentyl sulfate |
| 31355 | KTM | 14 | C15 H12 N2 O3 | InChI=1S/C15H12N2O3/c18-1 2-7-2-1-4-9(12)8-16-11-6- 3-5-10-13(11)15(20)17-14( 10)19/h1-7,16,18H,8H2,(H, 17,19,20); LGIZVMOUWUZRKO-UHFFFAOYSA-N |
c21cccc(c1C(NC2=O)=O)NCc3c(cccc3)O; c1cc c(c(c1)CNc2cccc3c2C(=O)NC3=O)O; Oc1ccccc 1CNc2cccc3C(=O)NC(=O)c23 |
4-{[(2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione |
| 31356 | KTN CHEMBL319160 ZINC000003872994 |
3 | C26 H28 Cl2 N4 O4 | InChI=1S/C26H28Cl2N4O4/c1 -19(33)31-10-12-32(13-11- 31)21-3-5-22(6-4-21)34-15 -23-16-35-26(36-23,17-30- 9-8-29-18-30)24-7-2-20(27 )14-25(24)28/h2-9,14,18,2 3H,10-13,15-17H2,1H3/t23- ,26+/m0/s1; XMAYWYJOQHXEEK-JYFHCDHNSA-N |
CC(=O)N1CCN(CC1)c2ccc(OC[CH]3CO[C](Cn4cc nc4)(O3)c5ccc(Cl)cc5Cl)cc2; CC(=O)N1CCN( CC1)c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(O3)c5 ccc(Cl)cc5Cl)cc2; CC(=O)N1CCN(CC1)c2ccc( cc2)OC[C@H]3COC(O3)(Cn4ccnc4)c5ccc(cc5Cl )Cl; CC(=O)N1CCN(CC1)c2ccc(cc2)OCC3COC(O 3)(Cn4ccnc4)c5ccc(cc5Cl)Cl; O=C(N5CCN(c4 ccc(OCC1OC(OC1)(c2ccc(Cl)cc2Cl)Cn3cncc3) cc4)CC5)C |
CIS-1-ACETYL-4-(4-((2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)PIPERAZINE; KETOCONAZOLE |
| 31357 | KTO | 1 | C8 H13 N O2 | InChI=1S/C8H13NO2/c10-8-4 -6-2-1-3-7(5-8)9(6)11/h6- 7,11H,1-5H2/t6-,7+; KCMINNPTGLFCCL-KNVOCYPGSA-N |
ON1[C@H]2CCC[C@@H]1CC(=O)C2; ON1[CH]2CCC [CH]1CC(=O)C2; C1C[C@@H]2CC(=O)C[C@H](C1 )N2O; C1CC2CC(=O)CC(C1)N2O |
(1~{S},5~{R})-9-oxidanyl-9-azabicyclo[3.3.1]nonan-3-one |
| 31358 | KTP DB02360 ZINC000002047839 |
2 | C22 H17 O4 P | InChI=1S/C22H17O4P/c23-21 (18-13-12-15-6-1-2-8-17(1 5)14-18)22(27(24,25)26)20 -11-5-9-16-7-3-4-10-19(16 )20/h1-14,22H,(H2,24,25,2 6)/t22-/m1/s1; OFHMUASCSJJNNA-JOCHJYFZSA-N |
c1ccc2cc(ccc2c1)C(=O)[C@@H](c3cccc4c3ccc c4)P(=O)(O)O; c1ccc2cc(ccc2c1)C(=O)C(c3c ccc4c3cccc4)P(=O)(O)O; O=C(c2cc1ccccc1cc 2)C(c4cccc3ccccc34)P(=O)(O)O; O[P](O)(=O )[CH](C(=O)c1ccc2ccccc2c1)c3cccc4ccccc34 ; O[P](O)(=O)[C@@H](C(=O)c1ccc2ccccc2c1) c3cccc4ccccc34 |
(2-NAPHTHALEN-2-YL-1-NAPHTHALEN-1-YL-2-OXO-ETHYL)-PHOSPHONIC ACID; BIS-NAPTHYL BETA-KETOPHOSPHONIC ACID |
| 31359 | KTQ | 1 | C22 H20 N4 O3 | InChI=1S/C22H20N4O3/c1-29 -19-11-5-16(6-12-19)13-14 -23-22-21(24-20-4-2-3-15- 25(20)22)17-7-9-18(10-8-1 7)26(27)28/h2-12,15,23H,1 3-14H2,1H3; YJYNKUFASFWVSL-UHFFFAOYSA-N |
COc1ccc(CCNc2n3ccccc3nc2c4ccc(cc4)[N+]([ O-])=O)cc1; COc1ccc(cc1)CCNc2c(nc3n2cccc 3)c4ccc(cc4)[N+](=O)[O-] |
~{N}-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-amine |
| 31360 | KTR CHEMBL1619630 ZINC000000002279 |
2 | C15 H13 N O3 | InChI=1S/C15H13NO3/c17-14 (10-4-2-1-3-5-10)13-7-6-1 2-11(15(18)19)8-9-16(12)1 3/h1-7,11H,8-9H2,(H,18,19 )/t11-/m1/s1; OZWKMVRBQXNZKK-LLVKDONJSA-N |
c1ccc(cc1)C(=O)c2ccc3n2CC[C@H]3C(=O)O; O C(=O)[CH]1CCn2c1ccc2C(=O)c3ccccc3; c1ccc (cc1)C(=O)c2ccc3n2CCC3C(=O)O; OC(=O)[C@@ H]1CCn2c1ccc2C(=O)c3ccccc3; O=C(O)C3c2cc c(C(=O)c1ccccc1)n2CC3 |
(1R)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid; Ketorolac |
| 31361 | KTU ZINC000098209088 |
1 | C11 H16 O7 | InChI=1S/C11H16O7/c1-2-3- 17-11(10(15)16)5-7(13)4-9 (18-11)8(14)6-12/h2,4,7-8 ,12-14H,1,3,5-6H2,(H,15,1 6)/t7-,8+,11+/m0/s1; SDKKPKVWEQUWPM-VAOFZXAKSA-N |
C=CCO[C@@]1(C[C@H](C=C(O1)[C@@H](CO)O)O) C(=O)O; C=C\COC1(C(O)=O)OC(C(CO)O)=CC(C1 )O; OC[C@@H](O)C1=C[C@H](O)C[C@@](OCC=C) (O1)C(O)=O; OC[CH](O)C1=C[CH](O)C[C](OCC =C)(O1)C(O)=O; C=CCOC1(CC(C=C(O1)C(CO)O) O)C(=O)O |
prop-2-en-1-yl 3,5-dideoxy-alpha-D-threo-oct-5-en-2-ulopyranosidonic acid; prop-2-en-1-yl 3,5-dideoxy-alpha-D-threo-oct-5-en-2-ulosidonic acid; prop-2-en-1-yl 3,5-dideoxy-D-threo-oct-5-en-2-ulosidonic acid; prop-2-en-1-yl 3,5-dideoxy-threo-oct-5-en-2-ulosidonic acid |
| 31362 | KTV | 5 | C15 H12 N2 O3 | InChI=1S/C15H12N2O3/c18-1 0-4-1-3-9(7-10)8-16-12-6- 2-5-11-13(12)15(20)17-14( 11)19/h1-7,16,18H,8H2,(H, 17,19,20); XKXCBNSHVAFYGP-UHFFFAOYSA-N |
c1cc(cc(c1)O)CNc2cccc3c2C(=O)NC3=O; Oc1c ccc(CNc2cccc3C(=O)NC(=O)c23)c1; C1(=O)c2 c(C(N1)=O)cccc2NCc3cc(O)ccc3 |
4-{[(3-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione |
| 31363 | KTW | 3 | C9 H7 Cl N2 S | InChI=1S/C9H7ClN2S/c10-6- 2-1-3-7-5(6)4-8(13-7)9(11 )12/h1-4H,(H3,11,12); AUJLCQAASPMATD-UHFFFAOYSA-N |
c1cc2c(cc(s2)C(=N)N)c(c1)Cl; NC(=N)c1sc2 cccc(Cl)c2c1; [H]/N=C(\c1cc2c(s1)cccc2Cl )/N |
4-chloranyl-1-benzothiophene-2-carboximidamide |
| 31364 | KTY CHEMBL556 DB00746 ZINC000003830635 |
1 | C25 H48 N6 O8 | InChI=1S/C25H48N6O8/c1-21 (32)29(37)18-9-3-6-16-27- 22(33)12-14-25(36)31(39)2 0-10-4-7-17-28-23(34)11-1 3-24(35)30(38)19-8-2-5-15 -26/h37-39H,2-20,26H2,1H3 ,(H,27,33)(H,28,34); UBQYURCVBFRUQT-UHFFFAOYSA-N |
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC( =O)CCC(=O)N(O)CCCCCN; C(CCCNC(CCC(N(CCCC CNC(CCC(=O)N(O)CCCCCN)=O)O)=O)=O)CN(O)C( C)=O; CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN C(=O)CCC(=O)N(CCCCCN)O)O)O |
desferrioxamine B; N~4~-{5-[acetyl(hydroxy)amino]pentyl}-N~1~-[5-({4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanoyl}amino)pentyl]-N~1~-hydr oxybutanediamide |
| 31365 | KTZ CHEMBL3318920 ZINC000222801138 |
4 | C20 H19 N5 | InChI=1S/C20H19N5/c1-25(2 )19-16-15(13-9-5-3-6-10-1 3)17(14-11-7-4-8-12-14)22 -18(16)23-20(21)24-19/h3- 12H,1-2H3,(H3,21,22,23,24 ); DDOAMBAFKLSUFY-UHFFFAOYSA-N |
n1c3c(c(nc1N)N(C)C)c(c(c2ccccc2)n3)c4ccc cc4; CN(C)c1nc(N)nc2[nH]c(c3ccccc3)c(c4c cccc4)c12; CN(C)c1c2c(c([nH]c2nc(n1)N)c3 ccccc3)c4ccccc4 |
N4,N4-dimethyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine |
| 31366 | KU0 | 2 | C23 H21 Cl2 N5 O6 S | InChI=1S/C23H21Cl2N5O6S/c 24-14-11-26-12-15(25)17(1 4)23(34)30-9-4-7-16(30)20 -28-18(19(31)22(33)29-20) 21(32)27-8-10-37(35,36)13 -5-2-1-3-6-13/h1-3,5-6,11 -12,16,31H,4,7-10H2,(H,27 ,32)(H,28,29,33)/t16-/m0/ s1; YFLBJSGKKSRTGS-INIZCTEOSA-N |
OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)c3c(Cl)cn cc3Cl)C(=O)NCC[S](=O)(=O)c4ccccc4; OC1=C (N=C(NC1=O)[C@@H]2CCCN2C(=O)c3c(Cl)cncc3 Cl)C(=O)NCC[S](=O)(=O)c4ccccc4; c1ccc(cc 1)S(=O)(=O)CCNC(=O)C2=C(C(=O)NC(=N2)C3CC CN3C(=O)c4c(cncc4Cl)Cl)O; c1(Cl)cncc(c1C (N4CCCC4C=3NC(C(O)=C(C(=O)NCCS(c2ccccc2) (=O)=O)N=3)=O)=O)Cl; c1ccc(cc1)S(=O)(=O) CCNC(=O)C2=C(C(=O)NC(=N2)[C@@H]3CCCN3C(= O)c4c(cncc4Cl)Cl)O |
2-[(2S)-1-(3,5-dichloropyridine-4-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-[2-(phenylsulfonyl)ethyl]-1,6-dihydropyrimidine-4-carboxamide |
| 31367 | KU1 | 1 | C11 H9 N3 O4 | InChI=1S/C11H9N3O4/c15-8( 16)5-12-11(18)9-10(17)6-3 -1-2-4-7(6)13-14-9/h1-4H, 5H2,(H,12,18)(H,13,17)(H, 15,16); WSQQFPKJCSYPLX-UHFFFAOYSA-N |
c1ccc2c(c1)C(=O)C(=NN2)C(=O)NCC(=O)O; C( =O)(O)CNC(=O)C=2C(c1ccccc1NN=2)=O; OC(=O )CNC(=O)C1=NNc2ccccc2C1=O |
N-(4-oxo-1,4-dihydrocinnoline-3-carbonyl)glycine |
| 31368 | KU2 | 2 | C25 H25 Cl N4 O5 S | InChI=1S/C25H25ClN4O5S/c2 6-17-9-4-5-11-19(17)36-15 -20(31)30-13-6-10-18(30)2 3-28-21(22(32)25(34)29-23 )24(33)27-12-14-35-16-7-2 -1-3-8-16/h1-5,7-9,11,18, 32H,6,10,12-15H2,(H,27,33 )(H,28,29,34)/t18-/m0/s1; SAJTUABEFGSMCM-SFHVURJKSA-N |
c1ccc(cc1)OCCNC(=O)C2=C(C(=O)NC(=N2)[C@@ H]3CCCN3C(=O)CSc4ccccc4Cl)O; OC1=C(N=C(N C1=O)[C@@H]2CCCN2C(=O)CSc3ccccc3Cl)C(=O) NCCOc4ccccc4; C(CSc1c(cccc1)Cl)(N4C(C=3N C(C(=C(C(=O)NCCOc2ccccc2)N=3)O)=O)CCC4)= O; c1ccc(cc1)OCCNC(=O)C2=C(C(=O)NC(=N2)C 3CCCN3C(=O)CSc4ccccc4Cl)O; OC1=C(N=C(NC1 =O)[CH]2CCCN2C(=O)CSc3ccccc3Cl)C(=O)NCCO c4ccccc4 |
2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4 -carboxamide; SRI-30023 |
| 31369 | KU3 | 4 | C19 H17 F N2 O3 | InChI=1S/C19H17FN2O3/c1-1 0(2)14-6-15(17(23)16-7-21 -25-18(14)16)19(24)22-8-1 1-3-4-13(20)5-12(11)9-22/ h3-7,10,23H,8-9H2,1-2H3; XKVXUSFQFBIYEQ-UHFFFAOYSA-N |
CC(C)c1cc(c(c2c1onc2)O)C(=O)N3Cc4ccc(cc4 C3)F; CC(C)c3cc(C(N1Cc2c(C1)ccc(c2)F)=O) c(O)c4c3onc4; CC(C)c1cc(c(O)c2cnoc12)C(= O)N3Cc4ccc(F)cc4C3 |
(5-fluoroisoindolin-2-yl)(4-hydroxy-5-isopropylbenzo[d]isoxazol-7-yl)methanone; (5-fluoro-1,3-dihydro-2H-isoindol-2-yl)[4-hydroxy-7-(propan-2-yl)-1,2-benzoxazol-5-yl]methanone |
| 31370 | KU4 | 2 | C26 H27 Cl N4 O5 | InChI=1S/C26H27ClN4O5/c27 -19-10-5-4-7-17(19)12-13- 21(32)31-15-6-11-20(31)24 -29-22(23(33)26(35)30-24) 25(34)28-14-16-36-18-8-2- 1-3-9-18/h1-5,7-10,20,33H ,6,11-16H2,(H,28,34)(H,29 ,30,35)/t20-/m0/s1; KNLWMGHUBQQSMB-FQEVSTJZSA-N |
C2(=O)C(O)=C(C(=O)NCCOc1ccccc1)N=C(N2)C3 CCCN3C(CCc4c(cccc4)Cl)=O; c1ccc(cc1)OCCN C(=O)C2=C(C(=O)NC(=N2)C3CCCN3C(=O)CCc4cc ccc4Cl)O; c1ccc(cc1)OCCNC(=O)C2=C(C(=O)N C(=N2)[C@@H]3CCCN3C(=O)CCc4ccccc4Cl)O; O C1=C(N=C(NC1=O)[CH]2CCCN2C(=O)CCc3ccccc3 Cl)C(=O)NCCOc4ccccc4; OC1=C(N=C(NC1=O)[C @@H]2CCCN2C(=O)CCc3ccccc3Cl)C(=O)NCCOc4c cccc4 |
2-{(2S)-1-[3-(2-chlorophenyl)propanoyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide |
| 31371 | KU5 | 2 | C25 H25 Cl N4 O6 S2 | InChI=1S/C25H25ClN4O6S2/c 26-17-9-4-5-11-19(17)37-1 5-20(31)30-13-6-10-18(30) 23-28-21(22(32)25(34)29-2 3)24(33)27-12-14-38(35,36 )16-7-2-1-3-8-16/h1-5,7-9 ,11,18,32H,6,10,12-15H2,( H,27,33)(H,28,29,34)/t18- /m0/s1; QBUADGUVTJBDDK-SFHVURJKSA-N |
C=2(NC(C(=C(C(=O)NCCS(c1ccccc1)(=O)=O)N= 2)O)=O)C3CCCN3C(CSc4ccccc4Cl)=O; c1ccc(c c1)S(=O)(=O)CCNC(=O)C2=C(C(=O)NC(=N2)C3C CCN3C(=O)CSc4ccccc4Cl)O; OC1=C(N=C(NC1=O )[CH]2CCCN2C(=O)CSc3ccccc3Cl)C(=O)NCC[S] (=O)(=O)c4ccccc4; c1ccc(cc1)S(=O)(=O)CCN C(=O)C2=C(C(=O)NC(=N2)[C@@H]3CCCN3C(=O)C Sc4ccccc4Cl)O; OC1=C(N=C(NC1=O)[C@@H]2CC CN2C(=O)CSc3ccccc3Cl)C(=O)NCC[S](=O)(=O) c4ccccc4 |
2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-[2-(phenylsulfonyl)ethyl]-1,6-dihydropyrimidine-4-carboxamide; SRI-30024 |
| 31372 | KU6 | 2 | C15 H15 Cl N4 O2 | InChI=1S/C15H15ClN4O2/c16 -9-1-4-13-12(7-9)11(5-6-2 2-13)14(21)18-15-19-17-8- 20(15)10-2-3-10/h1,4,7-8, 10-11H,2-3,5-6H2,(H,18,19 ,21)/t11-/m1/s1; MMSFMHOFPDOWCH-LLVKDONJSA-N |
c1cc2c(cc1Cl)C(CCO2)C(=O)Nc3nncn3C4CC4; Clc1ccc2OCC[CH](C(=O)Nc3nncn3C4CC4)c2c1; c1cc2c(cc1Cl)[C@@H](CCO2)C(=O)Nc3nncn3C 4CC4; Clc1ccc2OCC[C@@H](C(=O)Nc3nncn3C4C C4)c2c1; Clc1ccc2OCCC(c2c1)C(=O)Nc1nncn1 C1CC1 |
(4R)-6-chloro-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide |
| 31373 | KU7 | 1 | C25 H25 F N4 O6 | InChI=1S/C25H25FN4O6/c26- 17-9-4-5-11-19(17)36-15-2 0(31)30-13-6-10-18(30)23- 28-21(22(32)25(34)29-23)2 4(33)27-12-14-35-16-7-2-1 -3-8-16/h1-5,7-9,11,18,32 H,6,10,12-15H2,(H,27,33)( H,28,29,34)/t18-/m0/s1; JUQCRNPUGAGYNP-SFHVURJKSA-N |
OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)COc3ccccc 3F)C(=O)NCCOc4ccccc4; C=2(NC(C(=C(C(=O)N CCOc1ccccc1)N=2)O)=O)C3CCCN3C(COc4c(cccc 4)F)=O; c1ccc(cc1)OCCNC(=O)C2=C(C(=O)NC( =N2)[C@@H]3CCCN3C(=O)COc4ccccc4F)O; OC1= C(N=C(NC1=O)[C@@H]2CCCN2C(=O)COc3ccccc3F )C(=O)NCCOc4ccccc4; c1ccc(cc1)OCCNC(=O)C 2=C(C(=O)NC(=N2)C3CCCN3C(=O)COc4ccccc4F) O |
2-{(2S)-1-[(2-fluorophenoxy)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide |
| 31374 | KU8 CHEMBL380648 DB08058 ZINC000003821234 |
1 | C21 H21 F N4 O2 | InChI=1S/C21H21FN4O2/c22- 18-7-6-14(12-17(18)21(28) 26-10-3-8-23-9-11-26)13-1 9-15-4-1-2-5-16(15)20(27) 25-24-19/h1-2,4-7,12,23H, 3,8-11,13H2,(H,25,27); HGEPGGJUGUMFHT-UHFFFAOYSA-N |
Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CC CNCC4; O=C(N1CCNCCC1)c2cc(ccc2F)CC4=NNC( =O)c3ccccc34; c1ccc2c(c1)C(=NNC2=O)Cc3cc c(c(c3)C(=O)N4CCCNCC4)F |
4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one |
| 31375 | KU9 | 1 | C26 H25 Cl N4 O4 S | InChI=1S/C26H25ClN4O4S/c2 7-18-8-3-4-10-20(18)36-14 -21(32)31-11-5-9-19(31)24 -29-22(23(33)26(35)30-24) 25(34)28-17-12-15-6-1-2-7 -16(15)13-17/h1-4,6-8,10, 17,19,33H,5,9,11-14H2,(H, 28,34)(H,29,30,35)/t19-/m 0/s1; UWHPAPZFSVMNKS-IBGZPJMESA-N |
OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)CSc3ccccc 3Cl)C(=O)NC4Cc5ccccc5C4; C3(=O)C(O)=C(C( =O)NC2Cc1ccccc1C2)N=C(N3)C4CCCN4C(CSc5c( cccc5)Cl)=O; c1ccc2c(c1)CC(C2)NC(=O)C3=C (C(=O)NC(=N3)[C@@H]4CCCN4C(=O)CSc5ccccc5 Cl)O; c1ccc2c(c1)CC(C2)NC(=O)C3=C(C(=O)N C(=N3)C4CCCN4C(=O)CSc5ccccc5Cl)O; OC1=C( N=C(NC1=O)[C@@H]2CCCN2C(=O)CSc3ccccc3Cl) C(=O)NC4Cc5ccccc5C4 |
2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-N-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxamide |
| 31376 | KUA CHEMBL4449818 |
2 | C22 H21 N3 O4 | InChI=1S/C22H21N3O4/c26-2 0(24-11-13-25(14-12-24)21 (27)22(28)9-10-22)16-7-5- 15(6-8-16)19-23-17-3-1-2- 4-18(17)29-19/h1-8,28H,9- 14H2; FGXGECPNCZCUAJ-UHFFFAOYSA-N |
OC1(CC1)C(=O)N2CCN(CC2)C(=O)c3ccc(cc3)c4 oc5ccccc5n4; C1N(CCN(C1)C(c4ccc(c3nc2c(c ccc2)o3)cc4)=O)C(C5(CC5)O)=O; c1ccc2c(c1 )nc(o2)c3ccc(cc3)C(=O)N4CCN(CC4)C(=O)C5( CC5)O |
{4-[4-(1,3-benzoxazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}(1-hydroxycyclopropyl)methanone |
| 31377 | KUB CHEMBL4580996 |
2 | C17 H13 Cl F3 N3 O2 S2 | InChI=1S/C17H13ClF3N3O2S2 /c1-9(11-4-10(19)2-3-13(1 1)20)23-15-6-14(21)16(5-1 2(15)18)28(25,26)24-17-7- 27-8-22-17/h2-9,23-24H,1H 3/t9-/m0/s1; KLWKJFRXLGLTIH-VIFPVBQESA-N |
CC(c1cc(ccc1F)F)Nc2cc(c(cc2Cl)S(=O)(=O)N c3cscn3)F; C[C@@H](c1cc(ccc1F)F)Nc2cc(c( cc2Cl)S(=O)(=O)Nc3cscn3)F; C[CH](Nc1cc(F )c(cc1Cl)[S](=O)(=O)Nc2cscn2)c3cc(F)ccc3 F; C[C@H](Nc1cc(F)c(cc1Cl)[S](=O)(=O)Nc2 cscn2)c3cc(F)ccc3F |
4-[[(1~{S})-1-[2,5-bis(fluoranyl)phenyl]ethyl]amino]-5-chloranyl-2-fluoranyl-~{N}-(1,3-thiazol-4-yl)benzenesulfonamide |
| 31378 | KUC | 2 | C24 H14 F2 N2 O3 | InChI=1S/C24H14F2N2O3/c25 -18-6-4-15-10-27(12-17(15 )8-18)24(31)19-9-14(5-7-2 2(19)29)23(30)28-11-16-2- 1-3-21(26)20(16)13-28/h1- 13,29H; NDSVVWMRIUKJHF-UHFFFAOYSA-N |
c1cc2cn(cc2c(c1)F)C(=O)c3ccc(c(c3)C(=O)n 4cc5ccc(cc5c4)F)O; c3(C(=O)n1cc2c(c1)ccc (c2)F)c(O)ccc(c3)C(n4cc5c(c4)c(ccc5)F)=O ; Oc1ccc(cc1C(=O)n2cc3ccc(F)cc3c2)C(=O)n 4cc5cccc(F)c5c4 |
[5-(4-fluoro-2H-isoindole-2-carbonyl)-2-hydroxyphenyl](5-fluoro-2H-isoindol-2-yl)methanone |
| 31379 | KUD | 5 | C14 H16 O3 | InChI=1S/C14H16O3/c15-13( 16)9-11-7-4-8-12(11)14(17 )10-5-2-1-3-6-10/h1-3,5-6 ,11-12H,4,7-9H2,(H,15,16) /t11-,12+/m0/s1; NMNCOSWJMSHIOO-NWDGAFQWSA-N |
c1ccc(cc1)C(=O)C2CCCC2CC(=O)O; c1ccc(cc1 )C(=O)[C@@H]2CCC[C@H]2CC(=O)O; OC(=O)C[C @@H]1CCC[C@H]1C(=O)c2ccccc2; OC(=O)C[CH] 1CCC[CH]1C(=O)c2ccccc2; C2CCC(C(=O)c1ccc cc1)C2CC(O)=O |
[(1S,2R)-2-(benzenecarbonyl)cyclopentyl]acetic acid |
| 31380 | KUE CHEMBL4529904 |
4 | C24 H28 N4 O5 S | InChI=1S/C24H28N4O5S/c1-3 3-22-12-11-17(34(31,32)28 -13-7-3-2-4-8-14-28)15-21 (22)25-23(29)16-20-18-9-5 -6-10-19(18)24(30)27-26-2 0/h5-6,9-12,15H,2-4,7-8,1 3-14,16H2,1H3,(H,25,29)(H ,27,30); ZQSQGRGBMUBDMZ-UHFFFAOYSA-N |
COc1ccc(cc1NC(=O)CC2=NNC(=O)c3c2cccc3)S( =O)(=O)N4CCCCCCC4; COc1ccc(cc1NC(=O)CC2= NNC(=O)c3ccccc23)[S](=O)(=O)N4CCCCCCC4 |
~{N}-[5-(azocan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide |
| 31381 | KUF ZINC000034628558 |
4 | C10 H9 N O | InChI=1S/C10H9NO/c1-7-2-3 -8-4-5-11-10(12)9(8)6-7/h 2-6H,1H3,(H,11,12); ZLTCEYHTNOZGIS-UHFFFAOYSA-N |
Cc1ccc2c(c1)C(=O)NC=C2; Cc1ccc2C=CNC(=O) c2c1 |
7-METHYL-2H-ISOQUINOLIN-1-ONE |
| 31382 | KUG | 4 | C14 H16 O3 | InChI=1S/C14H16O3/c15-13( 16)9-11-7-4-8-12(11)14(17 )10-5-2-1-3-6-10/h1-3,5-6 ,11-12H,4,7-9H2,(H,15,16) /t11-,12+/m1/s1; NMNCOSWJMSHIOO-NEPJUHHUSA-N |
c1ccc(cc1)C(=O)C2CCCC2CC(=O)O; OC(=O)C[C @H]1CCC[C@@H]1C(=O)c2ccccc2; OC(=O)C[CH] 1CCC[CH]1C(=O)c2ccccc2; C2CCC(C(c1ccccc1 )=O)C2CC(O)=O; c1ccc(cc1)C(=O)[C@H]2CCC[ C@@H]2CC(=O)O |
[(1R,2S)-2-(benzenecarbonyl)cyclopentyl]acetic acid |
| 31383 | KUH CHEMBL4780011 |
1 | C22 H29 N3 O5 S | InChI=1S/C22H29N3O5S/c1-5 -25(6-2)31(28,29)15-11-12 -19(30-4)17(13-15)24-22(2 7)21-16-9-7-8-10-18(26)20 (16)14(3)23-21/h11-13,23H ,5-10H2,1-4H3,(H,24,27); DLOWILGTRNUHPQ-UHFFFAOYSA-N |
CCN(CC)S(=O)(=O)c1ccc(c(c1)NC(=O)c2c3c(c ([nH]2)C)C(=O)CCCC3)OC; CCN(CC)[S](=O)(= O)c1ccc(OC)c(NC(=O)c2[nH]c(C)c3C(=O)CCCC c23)c1 |
~{N}-[5-(diethylsulfamoyl)-2-methoxy-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide |
| 31384 | KUI | 2 | C16 H12 F3 N3 O3 | InChI=1S/C16H12F3N3O3/c1- 2-25-15(24)11-8-20-22-13( 23)7-12(21-14(11)22)9-3-5 -10(6-4-9)16(17,18)19/h3- 8,21H,2H2,1H3; TWBQZWQWRZJYPA-UHFFFAOYSA-N |
CCOC(=O)c1cnn2c1NC(=CC2=O)c3ccc(cc3)C(F) (F)F; FC(F)(F)c1ccc(cc1)C1=CC(=O)n2ncc(c 2N1)C(=O)OCC; CCOC(=O)c1cnn2C(=O)C=C(Nc1 2)c3ccc(cc3)C(F)(F)F |
ethyl (8S)-7-oxo-5-[4-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate |
| 31385 | KUJ | 2 | C35 H54 O8 | InChI=1S/C35H54O8/c1-19(1 1-13-26(37)14-12-21(3)32- 22(4)16-29(42-32)24(6)40- 7)15-25(17-36)34-27-10-8- 9-20(2)30(27)23(5)33(43-3 4)31-28(38)18-41-35(31)39 /h12,14-15,19-24,26-27,29 -30,32,34,36-37H,8-11,13, 16-18H2,1-7H3/b14-12+,25- 15+,33-31+/t19-,20-,21+,2 2+,23+,24+,26+,27+,29-,30 -,32+,34-/m1/s1; RLWRBBXSBCBSGG-HASGRZBRSA-N |
CC1CCCC2C1C(C(=C3C(=O)COC3=O)OC2C(=CC(C) CCC(C=CC(C)C4C(CC(O4)C(C)OC)C)O)CO)C; C( \C(=C/C(C)CCC([C@H]=[C@H]C(C)C1C(CC(O1)C (C)OC)C)O)C3C2CCCC(C)C2C(C)/C(O3)=C4/C(= O)COC4=O)O; C[C@@H]1CCC[C@H]2[C@H]1[C@@H ](/C(=C\3/C(=O)COC3=O)/O[C@@H]2/C(=C/[C@ H](C)CC[C@@H](/C=C/[C@H](C)[C@H]4[C@H](C [C@@H](O4)[C@H](C)OC)C)O)/CO)C; CO[C@@H] (C)[C@H]1C[C@H](C)[C@@H](O1)[C@@H](C)\C= C\[C@@H](O)CC[C@@H](C)\C=C(/CO)[C@H]2OC( \[C@@H](C)[C@H]3[C@H](C)CCC[C@H]23)=C4/C (=O)COC4=O; CO[CH](C)[CH]1C[CH](C)[CH](O 1)[CH](C)C=C[CH](O)CC[CH](C)C=C(CO)[CH]2 OC([CH](C)[CH]3[CH](C)CCC[CH]23)=C4C(=O) COC4=O |
(3E)-3-{(1S,4S,4aS,5R,8aS)-1-[(2E,4R,7S,8E,10S)-1,7-dihydroxy-10-{(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl}-4-methylundeca-2,8-dien-2-yl]-4,5-dimethyloctahydro-3H-2-benzopyran-3-ylidene}oxolane-2,4-dione |
| 31386 | KUK | 2 | C16 H18 N12 O5 | InChI=1S/C16H18N12O5/c17- 11-10(13(30)24-15(18)23-1 1)22-16(33)20-6-1-2-7(19- 5-6)12(29)21-8(14(31)32)3 -4-9-25-27-28-26-9/h1-2,5 ,8,10H,3-4H2,(H,21,29)(H, 31,32)(H2,20,22,33)(H,25, 26,27,28)(H4,17,18,23,24, 30)/t8-,10-/m0/s1; AFYCZELCTVXAOG-WPRPVWTQSA-N |
c1cc(ncc1NC(=O)NC2C(=NC(=NC2=O)N)N)C(=O) NC(CCc3[nH]nnn3)C(=O)O; c1cc(ncc1NC(=O)N C2C(=NC(=NC2=O)N)N)C(=O)N[C@@H](CCc3[nH] nnn3)C(=O)O; NC1=NC(=O)[CH](NC(=O)Nc2ccc (nc2)C(=O)N[CH](CCc3[nH]nnn3)C(O)=O)C(=N 1)N; NC1=NC(=O)[C@@H](NC(=O)Nc2ccc(nc2)C (=O)N[C@@H](CCc3[nH]nnn3)C(O)=O)C(=N1)N |
(2~{S})-2-[[5-[[2,4-bis(azanyl)-6-oxidanylidene-5~{H}-pyrimidin-5-yl]carbamoylamino]pyridin-2-yl]carbonylamino]-4-(1~{H}-1,2,3,4-tetrazol-5-yl)butanoic acid; TH9028 |
| 31387 | KUL | 2 | C11 H10 F N O4 S | InChI=1S/C11H10FNO4S/c1-1 8(16,17)7-2-3-8(12)9(6-7) 13-10(14)4-5-11(13)15/h2- 3,6H,4-5H2,1H3; RISNMQBAJMCDFN-UHFFFAOYSA-N |
CS(=O)(=O)c1ccc(c(c1)N2C(=O)CCC2=O)F; C[ S](=O)(=O)c1ccc(F)c(c1)N2C(=O)CCC2=O |
1-(2-fluoranyl-5-methylsulfonyl-phenyl)pyrrolidine-2,5-dione; 1-(2-Fluoro-5-methylsulfonylphenyl)pyrrole-2,5-dione (reacted form of) |
| 31388 | KUM CHEMBL2163631 DB16462 ZINC000095555435 |
4 | C21 H19 N3 O4 | InChI=1S/C21H19N3O4/c1-26 -17-8-12(9-18(27-2)20(17) 28-3)19(25)16-11-23-21(24 -16)14-10-22-15-7-5-4-6-1 3(14)15/h4-11,22H,1-3H3,( H,23,24); WQGVHOVEXMOLOK-UHFFFAOYSA-N |
COc1cc(cc(c1OC)OC)C(=O)c2cnc([nH]2)c3c[n H]c4c3cccc4; COc1cc(cc(OC)c1OC)C(=O)c2[n H]c(nc2)c3c[nH]c4ccccc34; c1(c(c(OC)cc(c 1)C(=O)c2cnc(n2)c4c3ccccc3nc4)OC)OC |
[2-(1H-indol-3-yl)-1H-imidazol-5-yl](3,4,5-trimethoxyphenyl)methanone |
| 31389 | KUN CHEMBL5879031 |
2 | C17 H18 F N7 O7 | InChI=1S/C17H18FN7O7/c18- 8-3-6(22-10(26)4-7-13(19) 24-17(20)25-14(7)29)5-21- 12(8)15(30)23-9(16(31)32) 1-2-11(27)28/h3,5,9H,1-2, 4H2,(H,22,26)(H,23,30)(H, 27,28)(H,31,32)(H5,19,20, 24,25,29)/t9-/m0/s1; ALGPVOJFIGPPPX-VIFPVBQESA-N |
c1c(cnc(c1F)C(=O)NC(CCC(=O)O)C(=O)O)NC(= O)CC2=C(NC(=NC2=O)N)N; NC1=NC(=O)C(=C(N) N1)CC(=O)Nc2cnc(c(F)c2)C(=O)N[CH](CCC(O) =O)C(O)=O; c1c(cnc(c1F)C(=O)N[C@@H](CCC( =O)O)C(=O)O)NC(=O)CC2=C(NC(=NC2=O)N)N; N C1=NC(=O)C(=C(N)N1)CC(=O)Nc2cnc(c(F)c2)C (=O)N[C@@H](CCC(O)=O)C(O)=O |
(E,4S)-4-[[5-[2-[2,6-bis(azanyl)-4-oxidanylidene-1H-pyrimidin-5-yl]ethanoylamino]-3-fluoranyl-pyridin-2-yl]carbonylamino]pent-2-enedioic acid; TH9619 |
| 31390 | KUO CHEMBL5583763 |
1 | C32 H42 Cl N3 O6 | InChI=1S/C32H42ClN3O6/c1- 32(2,3)21-36-26-11-10-23( 33)19-25(26)30(24-8-5-6-9 -27(24)41-4)42-17-7-14-35 (20-28(36)37)31(40)34-15- 12-22(13-16-34)18-29(38)3 9/h5-6,8-11,19,22,30H,7,1 2-18,20-21H2,1-4H3,(H,38, 39)/t30-/m1/s1; LXTOPZNQSVXGNW-SSEXGKCCSA-N |
CC(C)(C)CN1c2ccc(cc2[C@H](OCCCN(CC1=O)C( =O)N3CCC(CC3)CC(=O)O)c4ccccc4OC)Cl; COc1 ccccc1[C@H]2OCCCN(CC(=O)N(CC(C)(C)C)c3cc c(Cl)cc23)C(=O)N4CCC(CC4)CC(O)=O; CC(C)( C)CN1c2ccc(cc2C(OCCCN(CC1=O)C(=O)N3CCC(C C3)CC(=O)O)c4ccccc4OC)Cl; COc1ccccc1[CH] 2OCCCN(CC(=O)N(CC(C)(C)C)c3ccc(Cl)cc23)C (=O)N4CCC(CC4)CC(O)=O |
2-[1-[[(10~{S})-13-chloranyl-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3-oxidanylidene-9-oxa-2,5-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-5-yl]carbonyl]piperidin-4-yl]ethanoic acid |
| 31391 | KUP CHEMBL19633 ZINC000000024946 |
2 | C13 H16 N4 O2 | InChI=1S/C13H16N4O2/c1-18 -10-4-3-8(6-11(10)19-2)5- 9-7-16-13(15)17-12(9)14/h 3-4,6-7H,5H2,1-2H3,(H4,14 ,15,16,17); LDBTVAXGKYIFHO-UHFFFAOYSA-N |
Nc2ncc(Cc1ccc(c(OC)c1)OC)c(n2)N; COc1ccc (cc1OC)Cc2cnc(nc2N)N; COc1ccc(Cc2cnc(N)n c2N)cc1OC |
5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine |
| 31392 | KUQ CHEMBL4638064 |
1 | C15 H18 N2 O5 | InChI=1S/C15H18N2O5/c18-7 -10-11(19)12(20)13(21)14( 22-10)9-6-16-15(17-9)8-4- 2-1-3-5-8/h1-6,10-14,18-2 1H,7H2,(H,16,17)/t10-,11- ,12+,13-,14+/m1/s1; HSTOUPNMEGVFOM-RGDJUOJXSA-N |
c1ccc(cc1)c2[nH]cc(n2)C3C(C(C(C(O3)CO)O) O)O; OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@ @H]1O)c2c[nH]c(n2)c3ccccc3; c1ccc(cc1)c2 [nH]cc(n2)[C@H]3[C@@H]([C@H]([C@@H]([C@H ](O3)CO)O)O)O; OC[CH]1O[CH]([CH](O)[CH]( O)[CH]1O)c2c[nH]c(n2)c3ccccc3 |
(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-phenyl-1~{H}-imidazol-4-yl)oxane-3,4,5-triol |
| 31393 | KUR CHEMBL5191316 |
2 | C28 H29 F N6 O2 | InChI=1S/C28H29FN6O2/c1-1 7-25(31-12-11-30-17)26-24 (28(37)34-15-18(14-29)16- 34)27-32-22(13-23(36)35(2 7)33-26)21-9-7-20(8-10-21 )19-5-3-2-4-6-19/h7-13,18 -19,32H,2-6,14-16H2,1H3; UNRTVIQQMJRQLZ-UHFFFAOYSA-N |
Cc1nccnc1c2nn3C(=O)C=C(Nc3c2C(=O)N4CC(CF )C4)c5ccc(cc5)C6CCCCC6; FCC1CN(C1)C(=O)c 1c2NC(=CC(=O)n2nc1c1nccnc1C)c1ccc(cc1)C1 CCCCC1; Cc1c(nccn1)c2c(c3n(n2)C(=O)C=C(N 3)c4ccc(cc4)C5CCCCC5)C(=O)N6CC(C6)CF |
(8S)-5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one |
| 31394 | KUS | 1 | C10 H8 Cl N O2 | InChI=1S/C10H8ClNO2/c11-8 -3-5-9(6-4-8)12-10(14)2-1 -7-13/h1-7H,(H,12,14)/b2- 1-; YTEPRIVNANIKQZ-UPHRSURJSA-N |
Clc1ccc(NC(=O)\C=C/C=O)cc1; c1cc(ccc1NC( =O)/C=C\C=O)Cl; Clc1ccc(NC(=O)C=CC=O)cc1 ; c1cc(ccc1NC(=O)C=CC=O)Cl |
(Z)-N-(4-chlorophenyl)-4-oxidanylidene-but-2-enamide; N1-(4-chlorophenyl)-2-butenediamide (reacted form of) |
| 31395 | KUT | 1 | C35 H63 N3 O12 | InChI=1S/C35H63N3O12/c39- 21-24-49-26-25-47-23-20-3 7-33(42)29-50-28-27-48-22 -19-36-31(40)18-17-30(35( 45)46)38-32(41)15-13-11-9 -7-5-3-1-2-4-6-8-10-12-14 -16-34(43)44/h21,30H,1-20 ,22-29H2,(H,36,40)(H,37,4 2)(H,38,41)(H,43,44)(H,45 ,46)/t30-/m0/s1; AJSAGMJPNUAXMY-PMERELPUSA-N |
C(CCCCCCCCC(=O)O)CCCCCCCC(=O)NC(CCC(=O)N CCOCCOCC(=O)NCCOCCOCC=O)C(=O)O; OC(=O)CC CCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCC OCC(=O)NCCOCCOCC=O)C(O)=O; OC(=O)CCCCCCC CCCCCCCCCC(=O)N[CH](CCC(=O)NCCOCCOCC(=O) NCCOCCOCC=O)C(O)=O; C(CCCCCCCCC(=O)O)CCC CCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCC OCCOCC=O)C(=O)O |
KUT [2-(2-[2-(2-[2-(Octadecandioyl-gamma-Glu)amino]ethoxy)ethoxy]acetylamino)ethoxy]ethoxy)acetyl] |
| 31396 | KUU | 1 | C17 H19 Cl N2 O | InChI=1S/C17H19ClN2O/c1-1 1(2)16(13-5-4-6-14(18)9-1 3)17(21)20-15-10-19-8-7-1 2(15)3/h4-11,16H,1-3H3,(H ,20,21)/t16-/m1/s1; AIEXTLCJBMNDNF-MRXNPFEDSA-N |
Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)C(C)C ; CC(C)[CH](C(=O)Nc1cnccc1C)c2cccc(Cl)c2 ; Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)C(C)C; O =C(Nc1cnccc1C)C(c1cccc(Cl)c1)C(C)C; CC(C )[C@@H](C(=O)Nc1cnccc1C)c2cccc(Cl)c2 |
(2R)-2-(3-chlorophenyl)-3-methyl-N-(4-methylpyridin-3-yl)butanamide |
| 31397 | KUV CHEMBL3648680 ZINC000169699294 |
2 | C20 H22 F3 N7 O S | InChI=1S/C20H22F3N7OS/c1- 29-20(30-7-5-10(21)13(24) 6-8-30)14(9-26-29)27-18(3 1)16-17(25)32-19(28-16)15 -11(22)3-2-4-12(15)23/h2- 4,9-10,13H,5-8,24-25H2,1H 3,(H,27,31)/t10-,13-/m1/s 1; NHXVGMQFCYBLTL-ZWNOBZJWSA-N |
Cn1ncc(NC(=O)c2nc(sc2N)c3c(F)cccc3F)c1N4 CC[C@@H](N)[C@H](F)CC4; Cn1c(c(cn1)NC(=O )c2c(sc(n2)c3c(cccc3F)F)N)N4CC[C@H]([C@@ H](CC4)F)N; Cn1ncc(NC(=O)c2nc(sc2N)c3c(F )cccc3F)c1N4CC[CH](N)[CH](F)CC4; n3(c(c( NC(c2nc(c1c(cccc1F)F)sc2N)=O)cn3)N4CCC(C (F)CC4)N)C; Cn1c(c(cn1)NC(=O)c2c(sc(n2)c 3c(cccc3F)F)N)N4CCC(C(CC4)F)N |
5-amino-N-{5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide |
| 31398 | KUW | 7 | C24 H27 Cl N4 O5 S | InChI=1S/C24H27ClN4O5S/c1 -15(2)29-24(32)21(22(35(2 9,33)34)17-6-4-3-5-7-17)2 7-18-8-10-28(11-9-18)23-1 9(25)12-16(14-26-23)13-20 (30)31/h3-7,12,14-15,18,2 7H,8-11,13H2,1-2H3,(H,30, 31); JSAUQHYJLCPNIF-UHFFFAOYSA-N |
CC(C)N1C(=O)C(=C(c2ccccc2)[S]1(=O)=O)NC3 CCN(CC3)c4ncc(CC(O)=O)cc4Cl; CC(C)N1C(=O )C(=C(S1(=O)=O)c2ccccc2)NC3CCN(CC3)c4c(c c(cn4)CC(=O)O)Cl |
2-[5-chloranyl-6-[4-[[1,1,3-tris(oxidanylidene)-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl]amino]piperidin-1-yl]pyridin-3-yl]ethanoic acid |
| 31399 | KUX | 1 | C18 H17 N7 O8 S | InChI=1S/C18H17N7O8S/c19- 4-8-1-2-9(10(26)3-8)17(29 )24-34(30,31)32-5-11-13(2 7)14(28)18(33-11)25-7-23- 12-15(20)21-6-22-16(12)25 /h1-3,6-7,11,13-14,18,26- 28H,5H2,(H,24,29)(H2,20,2 1,22)/t11-,13-,14-,18-/m1 /s1; WCJMOPOQHFMEGK-XWXWGSFUSA-N |
c1cc(c(cc1C#N)O)C(=O)NS(=O)(=O)OC[C@@H]2 [C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O ; c1cc(c(cc1C#N)O)C(=O)NS(=O)(=O)OCC2C(C (C(O2)n3cnc4c3ncnc4N)O)O; Nc1ncnc2n(cnc1 2)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4ccc (cc4O)C#N)[C@@H](O)[C@H]3O; N#Cc1ccc(c(O )c1)C(=O)NS(=O)(=O)OCC1OC(n2cnc3c(N)ncnc 32)C(O)C1O; Nc1ncnc2n(cnc12)[CH]3O[CH](C O[S](=O)(=O)NC(=O)c4ccc(cc4O)C#N)[CH](O) [CH]3O |
5'-O-[(4-cyano-2-hydroxybenzoyl)sulfamoyl]adenosine |
| 31400 | KUY CHEMBL4437940 ZINC000072317718 |
1 | C20 H23 F2 N7 O S | InChI=1S/C20H23F2N7OS/c1- 28-20(29-8-3-4-11(23)7-9- 29)14(10-25-28)26-18(30)1 6-17(24)31-19(27-16)15-12 (21)5-2-6-13(15)22/h2,5-6 ,10-11H,3-4,7-9,23-24H2,1 H3,(H,26,30)/t11-/m0/s1; JEVIKKKBDOXJFA-NSHDSACASA-N |
Cn1c(c(cn1)NC(=O)c2c(sc(n2)c3c(cccc3F)F) N)N4CCCC(CC4)N; Cn1c(c(cn1)NC(=O)c2c(sc( n2)c3c(cccc3F)F)N)N4CCC[C@@H](CC4)N; Cn1 ncc(NC(=O)c2nc(sc2N)c3c(F)cccc3F)c1N4CCC [C@H](N)CC4; Cn1ncc(NC(=O)c2nc(sc2N)c3c( F)cccc3F)c1N4CCC[CH](N)CC4; n3(c(c(NC(c2 nc(c1c(cccc1F)F)sc2N)=O)cn3)N4CCC(CCC4)N )C |
5-amino-N-{5-[(4S)-4-aminoazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide |