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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 31401 | KV0 | 2 | C11 H6 F I2 N O3 | InChI=1S/C11H6FI2NO3/c12- 5-1-2-15(4-5)9-7(13)3-6(1 1(17)18)10(16)8(9)14/h1-4 ,16H,(H,17,18); TWCNCDUFQCXOKF-UHFFFAOYSA-N |
c1cn(cc1F)c2c(cc(c(c2I)O)C(=O)O)I; OC(=O )c1cc(I)c(n2ccc(F)c2)c(I)c1O |
4-(3-fluoranylpyrrol-1-yl)-3,5-bis(iodanyl)-2-oxidanyl-benzoic acid |
| 31402 | KV1 CHEMBL3125272 ZINC000098209089 |
4 | C23 H27 N5 O4 | InChI=1S/C23H27N5O4/c1-4- 14-10-18(27(3)26-14)22(30 )25-15-11-19(21(29)24-5-2 )28(12-15)23(31)17-13-32- 20-9-7-6-8-16(17)20/h6-10 ,13,15,19H,4-5,11-12H2,1- 3H3,(H,24,29)(H,25,30)/t1 5-,19+/m1/s1; NCHSTBMDNNMMEJ-BEFAXECRSA-N |
CCc1cc(n(n1)C)C(=O)N[C@@H]2C[C@H](N(C2)C (=O)c3coc4c3cccc4)C(=O)NCC; CCc1cc(n(n1) C)C(=O)NC2CC(N(C2)C(=O)c3coc4c3cccc4)C(= O)NCC; CCNC(=O)[CH]1C[CH](CN1C(=O)c2coc3 ccccc23)NC(=O)c4cc(CC)nn4C; CCNC(=O)[C@@ H]1C[C@H](CN1C(=O)c2coc3ccccc23)NC(=O)c4 cc(CC)nn4C; O=C(NCC)C4N(C(=O)c1c2ccccc2o c1)CC(NC(=O)c3cc(nn3C)CC)C4 |
N-((3R,5S)-1-(benzofuran-3-carbonyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide |
| 31403 | KV3 | 1 | C31 H39 Cl N2 O6 | InChI=1S/C31H39ClN2O6/c1- 31(2,3)19-34-25-13-12-21( 32)17-24(25)29(23-10-5-6- 11-26(23)39-4)40-15-14-33 (27(35)18-28(34)36)22-9-7 -8-20(16-22)30(37)38/h5-6 ,10-13,17,20,22,29H,7-9,1 4-16,18-19H2,1-4H3,(H,37, 38)/t20-,22+,29+/m0/s1; CJHFRTFWDPUFCC-APLXEUBXSA-N |
CC(C)(C)CN1c2ccc(cc2C(OCCN(C(=O)CC1=O)C3 CCCC(C3)C(=O)O)c4ccccc4OC)Cl; CC(C)(C)CN 1c2ccc(cc2[C@H](OCCN(C(=O)CC1=O)[C@@H]3C CC[C@@H](C3)C(=O)O)c4ccccc4OC)Cl; COc1cc ccc1[CH]2OCCN([CH]3CCC[CH](C3)C(O)=O)C(= O)CC(=O)N(CC(C)(C)C)c4ccc(Cl)cc24; COc1c cccc1[C@H]2OCCN([C@@H]3CCC[C@@H](C3)C(O) =O)C(=O)CC(=O)N(CC(C)(C)C)c4ccc(Cl)cc24 |
(1~{S},3~{R})-3-[(10~{S})-13-chloranyl-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3,5-bis(oxidanylidene)-9-oxa-2,6-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]cyclohexane-1-carboxylic acid |
| 31404 | KV4 CHEMBL5562317 |
0 | C27 H31 Cl N6 O3 S | InChI=1S/C27H31ClN6O3S/c2 8-20-9-7-19(8-10-20)18-5- 3-17(4-6-18)13-30-11-1-2- 12-38-14-21-23(35)24(36)2 7(37-21)34-16-33-22-25(29 )31-15-32-26(22)34/h3-10, 15-16,21,23-24,27,30,35-3 6H,1-2,11-14H2,(H2,29,31, 32)/t21-,23-,24-,27-/m1/s 1; MOBXZFNRPCKUOV-VBHAUSMQSA-N |
c1cc(ccc1CNCCCCSC[C@@H]2[C@H]([C@H]([C@@ H](O2)n3cnc4c3ncnc4N)O)O)c5ccc(cc5)Cl; C 1(OC(C(C1O)O)n3c2ncnc(c2nc3)N)CSCCCCNCc4 ccc(cc4)c5ccc(cc5)Cl; Nc1ncnc2n(cnc12)[C H]3O[CH](CSCCCCNCc4ccc(cc4)c5ccc(Cl)cc5) [CH](O)[CH]3O; c1cc(ccc1CNCCCCSCC2C(C(C( O2)n3cnc4c3ncnc4N)O)O)c5ccc(cc5)Cl; Nc1n cnc2n(cnc12)[C@@H]3O[C@H](CSCCCCNCc4ccc( cc4)c5ccc(Cl)cc5)[C@@H](O)[C@H]3O |
5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-4-yl)methyl]amino}butyl)-5'-thioadenosine; SGC8158 |
| 31405 | KV5 CHEMBL4646575 |
1 | C19 H20 N2 O5 | InChI=1S/C19H20N2O5/c22-9 -14-15(23)16(24)17(25)18( 26-14)13-8-20-19(21-13)12 -6-5-10-3-1-2-4-11(10)7-1 2/h1-8,14-18,22-25H,9H2,( H,20,21)/t14-,15-,16+,17- ,18+/m1/s1; VRUXFQSZTNCMBM-SFFUCWETSA-N |
c1ccc2cc(ccc2c1)c3[nH]cc(n3)[C@H]4[C@@H] ([C@H]([C@@H]([C@H](O4)CO)O)O)O; c1ccc2c c(ccc2c1)c3[nH]cc(n3)C4C(C(C(C(O4)CO)O)O )O; OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@ H]1O)c2c[nH]c(n2)c3ccc4ccccc4c3; OC[CH]1 O[CH]([CH](O)[CH](O)[CH]1O)c2c[nH]c(n2)c 3ccc4ccccc4c3 |
(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-naphthalen-2-yl-1~{H}-imidazol-4-yl)oxane-3,4,5-triol |
| 31406 | KV6 | 0 | C17 H35 N O2 | InChI=1S/C17H35NO2/c1-2-3 -4-5-6-7-8-9-10-11-12-13- 14-16(18)15-17(19)20/h16H ,2-15,18H2,1H3,(H,19,20)/ t16-/m1/s1; DDQVUIVECUEYEG-MRXNPFEDSA-N |
CCCCCCCCCCCCCC[CH](N)CC(O)=O; CCCCCCCCCC CCCC[C@H](CC(=O)O)N; NC(CCCCCCCCCCCCCC)C C(=O)O; CCCCCCCCCCCCCCC(CC(=O)O)N; CCCCC CCCCCCCCC[C@@H](N)CC(O)=O |
(3R)-3-aminoheptadecanoic acid; N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl )-3-oxo-oxan-2-yl]oxy-3,5-dihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl ]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide |
| 31407 | KV9 | 1 | C26 H23 N3 O6 S | InChI=1S/C26H23N3O6S/c30- 20-12-22(29-4-6-32-7-5-29 )35-24-19(15-36-25(20)24) 17-10-18(23-21(11-17)33-8 -9-34-23)26(31)28-14-16-2 -1-3-27-13-16/h1-3,10-13, 15H,4-9,14H2,(H,28,31); ZMMQGCYUYDMFPB-UHFFFAOYSA-N |
O1CCOc2c1cc(cc2C(=O)NCc3cnccc3)c4c5OC(=C C(=O)c5sc4)N6CCOCC6; c1cc(cnc1)CNC(=O)c2 cc(cc3c2OCCO3)c4csc5c4OC(=CC5=O)N6CCOCC6 ; O=C(NCc1cccnc1)c2cc(cc3OCCOc23)c4csc5C (=O)C=C(Oc45)N6CCOCC6 |
7-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]-N-[(pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide |
| 31408 | KVA | 2 | C11 H5 F2 I2 N O3 | InChI=1S/C11H5F2I2NO3/c12 -5-2-16(3-6(5)13)9-7(14)1 -4(11(18)19)10(17)8(9)15/ h1-3,17H,(H,18,19); FESMMSZGNQNLCH-UHFFFAOYSA-N |
OC(=O)c1cc(I)c(n2cc(F)c(F)c2)c(I)c1O; c1 c(c(c(c(c1I)n2cc(c(c2)F)F)I)O)C(=O)O |
4-[3,4-bis(fluoranyl)pyrrol-1-yl]-3,5-bis(iodanyl)-2-oxidanyl-benzoic acid |
| 31409 | KVB CHEMBL214719 ZINC000014972488 |
2 | C32 H24 F3 N O3 | InChI=1S/C32H24F3NO3/c33- 32(34,35)28-11-5-10-27-30 (25(19-36-31(27)28)16-21- 6-2-1-3-7-21)24-8-4-9-26( 18-24)39-20-23-14-12-22(1 3-15-23)17-29(37)38/h1-15 ,18-19H,16-17,20H2,(H,37, 38); VXHRQVMQVYQGQG-UHFFFAOYSA-N |
c1ccc(cc1)Cc2cnc3c(c2c4cccc(c4)OCc5ccc(c c5)CC(=O)O)cccc3C(F)(F)F; OC(=O)Cc1ccc(C Oc2cccc(c2)c3c(Cc4ccccc4)cnc5c3cccc5C(F) (F)F)cc1 |
2-[4-[[3-[3-(phenylmethyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]ethanoic acid |
| 31410 | KVC CHEMBL3286832 ZINC000098209090 |
1 | C23 H18 F N7 O2 | InChI=1S/C23H18FN7O2/c1-1 2-16-7-14(24)4-5-15(16)23 (32)30(2)11-18-20(17-9-27 -21(26)22(29-17)33-12)31- 10-13(8-25)3-6-19(31)28-1 8/h3-7,9-10,12H,11H2,1-2H 3,(H2,26,27)/t12-/m1/s1; MOENETCLMCOREY-GFCCVEGCSA-N |
C[C@@H]1c2cc(ccc2C(=O)N(Cc3c(n4cc(ccc4n3 )C#N)-c5cnc(c(n5)O1)N)C)F; CC1c2cc(ccc2C (=O)N(Cc3c(n4cc(ccc4n3)C#N)-c5cnc(c(n5)O 1)N)C)F; Fc3ccc2C(=O)N(Cc1nc5ccc(C#N)cn5 c1c4nc(OC(c2c3)C)c(nc4)N)C; C[C@H]1Oc2nc (cnc2N)c3n4cc(ccc4nc3CN(C)C(=O)c5ccc(F)c c15)C#N; C[CH]1Oc2nc(cnc2N)c3n4cc(ccc4nc 3CN(C)C(=O)c5ccc(F)cc15)C#N |
(5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20-tetrahydro-11,7-(azeno)pyrido[2',1':2,3]imidazo[4,5-h][2,5,11]benzoxadiazacyclotetradecine-14-carbonitrile |
| 31411 | KVD CHEMBL1324612 ZINC000000161474 |
1 | C14 H9 N O2 | InChI=1S/C14H9NO2/c16-14( 17)13-8-12(9-15-10-13)7-6 -11-4-2-1-3-5-11/h1-5,8-1 0H,(H,16,17); DXJZBANECHYHRT-UHFFFAOYSA-N |
c1ccc(cc1)C#Cc2cc(cnc2)C(=O)O; c1(ccccc1 )C#Cc2cncc(C(O)=O)c2; OC(=O)c1cncc(c1)C# Cc2ccccc2 |
5-(phenylethynyl)pyridine-3-carboxylic acid |
| 31412 | KVE CHEMBL3770888 ZINC000653708035 |
1 | C19 H19 N O5 S | InChI=1S/C19H19NO5S/c21-8 -14-15(22)16(23)17(24)18( 25-14)19-20-13(9-26-19)12 -6-5-10-3-1-2-4-11(10)7-1 2/h1-7,9,14-18,21-24H,8H2 /t14-,15-,16+,17-,18-/m1/ s1; NRPWZWOXDUROHO-UYTYNIKBSA-N |
c1ccc2cc(ccc2c1)c3csc(n3)[C@H]4[C@@H]([C @H]([C@@H]([C@H](O4)CO)O)O)O; OC[C@H]1O[ C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2scc(n2) c3ccc4ccccc4c3; c1ccc2cc(ccc2c1)c3csc(n3 )C4C(C(C(C(O4)CO)O)O)O; OC[CH]1O[CH]([CH ](O)[CH](O)[CH]1O)c2scc(n2)c3ccc4ccccc4c 3 |
(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(4-naphthalen-2-yl-1,3-thiazol-2-yl)oxane-3,4,5-triol |
| 31413 | KVF | 1 | C15 H16 Cl N3 O | InChI=1S/C15H16ClN3O/c1-3 -13(11-5-4-6-12(16)7-11)1 5(20)19-14-9-18-17-8-10(1 4)2/h4-9,13H,3H2,1-2H3,(H ,17,19,20)/t13-/m0/s1; AATSBPIJUYIMKX-ZDUSSCGKSA-N |
CC[CH](C(=O)Nc1cnncc1C)c2cccc(Cl)c2; CC[ C@@H](c1cccc(c1)Cl)C(=O)Nc2cnncc2C; CCC( c1cccc(c1)Cl)C(=O)Nc2cnncc2C; Cc1cnncc1N C(=O)C(CC)c1cccc(Cl)c1; CC[C@H](C(=O)Nc1 cnncc1C)c2cccc(Cl)c2 |
(2S)-2-(3-chlorophenyl)-N-(5-methylpyridazin-4-yl)butanamide |
| 31414 | KVH CHEMBL4648992 |
1 | C19 H19 N O5 S | InChI=1S/C19H19NO5S/c21-8 -14-15(22)16(23)17(24)18( 25-14)13-9-26-19(20-13)12 -6-5-10-3-1-2-4-11(10)7-1 2/h1-7,9,14-18,21-24H,8H2 /t14-,15-,16+,17-,18+/m1/ s1; FZKCJLOBYMCTSR-SFFUCWETSA-N |
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O )c2csc(n2)c3ccc4ccccc4c3; c1ccc2cc(ccc2c 1)c3nc(cs3)[C@H]4[C@@H]([C@H]([C@@H]([C@ H](O4)CO)O)O)O; c1ccc2cc(ccc2c1)c3nc(cs3 )C4C(C(C(C(O4)CO)O)O)O; OC[CH]1O[CH]([CH ](O)[CH](O)[CH]1O)c2csc(n2)c3ccc4ccccc4c 3 |
(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-naphthalen-2-yl-1,3-thiazol-4-yl)oxane-3,4,5-triol |
| 31415 | KVI ZINC000098209091 |
2 | C36 H66 N10 O9 | InChI=1S/C36H66N10O9/c1-7 -10-13-23(32(52)45-26(16- 17-28(37)50)33(53)44-25(3 1(38)51)15-12-18-41-36(39 )40)19-27(49)24(14-11-8-2 )43-34(54)29(20(4)9-3)46- 35(55)30(21(5)47)42-22(6) 48/h20-21,23-26,29-30,47H ,7-19H2,1-6H3,(H2,37,50)( H2,38,51)(H,42,48)(H,43,5 4)(H,44,53)(H,45,52)(H,46 ,55)(H4,39,40,41)/t20-,21 +,23+,24-,25-,26-,29-,30- /m0/s1; ARYLRJRVHGPIHO-XPRREXDTSA-N |
[H]/N=C(/N)\NCCC[C@@H](C(=O)N)NC(=O)[C@H ](CCC(=O)N)NC(=O)[C@H](CCCC)CC(=O)[C@H]( CCCC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H] ([C@@H](C)O)NC(=O)C; CCCCC(CC(=O)C(CCCC) NC(=O)C(C(C)CC)NC(=O)C(C(C)O)NC(=O)C)C(= O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)N; CCCC[C@H](CC(=O)[C@H](CCCC)NC(=O)[C@@H] (NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H]( C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]( CCCNC(N)=N)C(N)=O; O=C(NC(C(=O)NC(C(=O)C C(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[N@H])N) CCC(=O)N)CCCC)CCCC)C(C)CC)C(NC(=O)C)C(O) C; CCCC[CH](CC(=O)[CH](CCCC)NC(=O)[CH](N C(=O)[CH](NC(C)=O)[CH](C)O)[CH](C)CC)C(= O)N[CH](CCC(N)=O)C(=O)N[CH](CCCNC(N)=N)C (N)=O |
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| 31416 | KVJ | 1 | C18 H20 F3 N7 O4 | InChI=1S/C18H20F3N7O4/c1- 9-12(8-29)28(17(30)32-9)1 3-6-11(24-16(25-13)27-2-4 -31-5-3-27)10-7-23-15(22) 26-14(10)18(19,20)21/h6-7 ,9,12,29H,2-5,8H2,1H3,(H2 ,22,23,26)/t9-,12+/m1/s1; IEYOHYVYEJVEJJ-SKDRFNHKSA-N |
C[C@H]1OC(=O)N([C@H]1CO)c2cc(nc(n2)N3CCO CC3)c4cnc(N)nc4C(F)(F)F; C[C@@H]1[C@@H]( N(C(=O)O1)c2cc(nc(n2)N3CCOCC3)c4cnc(nc4C (F)(F)F)N)CO; CC1C(N(C(=O)O1)c2cc(nc(n2) N3CCOCC3)c4cnc(nc4C(F)(F)F)N)CO; FC(F)(F )c1nc(N)ncc1c1nc(nc(c1)N1C(=O)OC(C)C1CO) N1CCOCC1; C[CH]1OC(=O)N([CH]1CO)c2cc(nc( n2)N3CCOCC3)c4cnc(N)nc4C(F)(F)F |
(4S,5R)-3-[2'-amino-2-(morpholin-4-yl)-4'-(trifluoromethyl)[4,5'-bipyrimidin]-6-yl]-4-(hydroxymethyl)-5-methyl-1,3-oxazolidin-2-one |
| 31417 | KVK | 3 | C21 H28 N4 O5 S2 | InChI=1S/C21H28N4O5S2/c1- 15(2)25-21(26)19(20(32(25 ,29)30)16-9-4-3-5-10-16)2 3-14-7-6-11-17-12-8-13-18 (24-17)31(22,27)28/h3-5,8 -10,12-13,15,21,23,26H,6- 7,11,14H2,1-2H3,(H2,22,27 ,28)/t21-/m0/s1; VNMXCAMPCSTLPS-NRFANRHFSA-N |
CC(C)N1[CH](O)C(=C(c2ccccc2)[S]1(=O)=O)N CCCCc3cccc(n3)[S](N)(=O)=O; CC(C)N1C(C(= C(S1(=O)=O)c2ccccc2)NCCCCc3cccc(n3)S(=O) (=O)N)O; CC(C)N1[C@@H](O)C(=C(c2ccccc2)[ S]1(=O)=O)NCCCCc3cccc(n3)[S](N)(=O)=O |
6-[4-[[3-oxidanyl-1,1-bis(oxidanylidene)-5-phenyl-2-propan-2-yl-3~{H}-1,2-thiazol-4-yl]amino]butyl]pyridine-2-sulfonamide |
| 31418 | KVM | 3 | C4 H6 N O6 P | InChI=1S/C4H6NO6P/c6-3-1- 2(12(9,10)11)4(7)5(3)8/h2 ,8H,1H2,(H2,9,10,11)/t2-/ m0/s1; DIVWAHZZQUETIB-REOHCLBHSA-N |
C1C(C(=O)N(C1=O)O)P(=O)(O)O; C1[C@@H](C( =O)N(C1=O)O)P(=O)(O)O; OP(O)(=O)C1CC(N(O )C1=O)=O; ON1C(=O)C[CH](C1=O)[P](O)(O)=O ; ON1C(=O)C[C@@H](C1=O)[P](O)(O)=O |
[(3S)-1-hydroxy-2,5-dioxopyrrolidin-3-yl]phosphonic acid |
| 31419 | KVN CHEMBL4640451 |
1 | C13 H16 N4 O5 | InChI=1S/C13H16N4O5/c18-6 -8-9(19)10(20)11(21)13(22 -8)17-15-12(14-16-17)7-4- 2-1-3-5-7/h1-5,8-11,13,18 -21H,6H2/t8-,9-,10+,11-,1 3-/m1/s1; DNXJDWRGEZLNKO-BZNQNGANSA-N |
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O )n2nnc(n2)c3ccccc3; c1ccc(cc1)c2nnn(n2)C 3C(C(C(C(O3)CO)O)O)O; c1ccc(cc1)c2nnn(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) n2nnc(n2)c3ccccc3 |
(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(5-phenyl-1,2,3,4-tetrazol-2-yl)oxane-3,4,5-triol |
| 31420 | KVO | 1 | C15 H15 Cl N2 O | InChI=1S/C15H15ClN2O/c1-1 0-6-7-17-11(2)15(10)18-14 (19)9-12-4-3-5-13(16)8-12 /h3-8H,9H2,1-2H3,(H,18,19 ); XEOITIZTKXMLOT-UHFFFAOYSA-N |
Cc1nccc(C)c1NC(=O)Cc1cccc(Cl)c1; Cc1ccnc (C)c1NC(=O)Cc2cccc(Cl)c2; Cc1ccnc(c1NC(= O)Cc2cccc(c2)Cl)C |
2-(3-chlorophenyl)-N-(2,4-dimethylpyridin-3-yl)acetamide |
| 31421 | KVP | 3 | C5 H15 N O4 P | InChI=1S/C5H14NO4P/c1-6(2 ,3)4-5(7)11(8,9)10/h5,7H, 4H2,1-3H3,(H-,8,9,10)/p+1 /t5-/m1/s1; YJIOAKRBBHTUPD-RXMQYKEDSA-O |
C[N+](C)(C)C[C@H](O)[P](O)(O)=O; C[N+](C )(C)C[CH](O)[P](O)(O)=O; C[N+](C)(C)CC(O )P(=O)(O)O; C[N+](C)(C)C[C@H](O)P(=O)(O) O; C(O)(P(O)(O)=O)C[N+](C)(C)C |
(2R)-2-hydroxy-N,N,N-trimethyl-2-phosphonoethan-1-aminium |
| 31422 | KVQ CHEMBL4642474 |
1 | C15 H17 N O5 S | InChI=1S/C15H17NO5S/c17-6 -10-11(18)12(19)13(20)14( 21-10)9-7-22-15(16-9)8-4- 2-1-3-5-8/h1-5,7,10-14,17 -20H,6H2/t10-,11-,12+,13- ,14+/m1/s1; PFYRBHFULSKLRW-RGDJUOJXSA-N |
c1ccc(cc1)c2nc(cs2)C3C(C(C(C(O3)CO)O)O)O ; c1ccc(cc1)c2nc(cs2)[C@H]3[C@@H]([C@H]( [C@@H]([C@H](O3)CO)O)O)O; OC[C@H]1O[C@H] ([C@H](O)[C@@H](O)[C@@H]1O)c2csc(n2)c3cc ccc3; OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O) c2csc(n2)c3ccccc3 |
(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-phenyl-1,3-thiazol-4-yl)oxane-3,4,5-triol |
| 31423 | KVR CHEMBL4594418 DB16944 |
24 | C18 H19 N O3 S | InChI=1S/C18H19NO3S/c1-22 -16-6-7-17-15(10-16)12-19 (8-9-23-17)11-13-2-4-14(5 -3-13)18(20)21/h2-7,10H,8 -9,11-12H2,1H3,(H,20,21); JIGDAUOKKYKRKO-UHFFFAOYSA-N |
O=C(O)c1ccc(cc1)CN1Cc2cc(ccc2SCC1)OC; CO c1ccc2SCCN(Cc3ccc(cc3)C(O)=O)Cc2c1; COc1 ccc2c(c1)CN(CCS2)Cc3ccc(cc3)C(=O)O |
4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid |
| 31424 | KVS | 9 | C36 H68 N10 O10 | InChI=1S/C36H68N10O10/c1- 7-10-13-23(31(51)44-25(16 -17-27(37)49)32(52)43-24( 30(38)50)14-12-18-41-35(3 9)40)19-36(55,56)26(15-11 -8-2)45-33(53)28(20(4)9-3 )46-34(54)29(21(5)47)42-2 2(6)48/h20-21,23-26,28-29 ,47,55-56H,7-19H2,1-6H3,( H2,37,49)(H2,38,50)(H,42, 48)(H,43,52)(H,44,51)(H,4 5,53)(H,46,54)(H4,39,40,4 1)/t20-,21+,23+,24-,25-,2 6-,28-,29-/m0/s1; GHZIZWOGRIROFP-WZGNFWQUSA-N |
[H]/N=C(\N)/NCCC[C@@H](C(=O)N)NC(=O)[C@H ](CCC(=O)N)NC(=O)[C@H](CCCC)CC([C@H](CCC C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C @@H](C)O)NC(=O)C)(O)O; CCCC[C@H](CC(O)(O )[C@H](CCCC)NC(=O)[C@@H](NC(=O)[C@@H](NC (C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H ](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)= O; C(=O)(C)NC(C(NC(C(=O)NC(C(O)(CC(C(NC( C(NC(C(N)=O)CCCN/C(N)=N)=O)CCC(N)=O)=O)C CCC)O)CCCC)C(C)CC)=O)C(C)O; CCCC[CH](CC( O)(O)[CH](CCCC)NC(=O)[CH](NC(=O)[CH](NC( C)=O)[CH](C)O)[CH](C)CC)C(=O)N[CH](CCC(N )=O)C(=O)N[CH](CCCNC(N)=N)C(N)=O; CCCCC( CC(C(CCCC)NC(=O)C(C(C)CC)NC(=O)C(C(C)O)N C(=O)C)(O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCC NC(=N)N)C(=O)N |
N~2~-[(2R,5S)-5-({(2S,3S)-2-[(N-acetyl-L-threonyl)amino]-3-methylpent-4-enoyl}amino)-2-butyl-4,4-dihydroxynonanoyl]-L-glutaminyl-L-argininamide |
| 31425 | KVT CHEMBL2138220 ZINC000016035699 |
1 | C20 H28 N4 O5 S | InChI=1S/C20H28N4O5S/c1-1 4-8-9-15(12-16(14)30(28,2 9)23-10-6-4-5-7-11-23)21- 17(25)13-24-18(26)20(2,3) 22-19(24)27/h8-9,12H,4-7, 10-11,13H2,1-3H3,(H,21,25 )(H,22,27); ZHCSIBLDPZYQBH-UHFFFAOYSA-N |
Cc1ccc(NC(=O)CN2C(=O)NC(C)(C)C2=O)cc1[S] (=O)(=O)N3CCCCCC3; Cc1ccc(cc1S(=O)(=O)N2 CCCCCC2)NC(=O)CN3C(=O)C(NC3=O)(C)C |
~{N}-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-2-[4,4-dimethyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethanamide |
| 31426 | KVU CHEMBL5418246 ZINC000000396718 |
1 | C7 H6 Cl2 N2 O2 | InChI=1S/C7H6Cl2N2O2/c8-4 -1-2-6(5(9)3-4)10-7(12)11 -13/h1-3,13H,(H2,10,11,12 ); DJPGEWSKXZZHCC-UHFFFAOYSA-N |
ONC(=O)Nc1ccc(Cl)cc1Cl; c1cc(c(cc1Cl)Cl) NC(=O)NO |
1-(2,4-dichlorophenyl)-3-oxidanyl-urea |
| 31427 | KVV ZINC000001530430 |
1 | C5 H15 N O3 P | InChI=1S/C5H14NO3P/c1-6(2 ,3)4-5-10(7,8)9/h4-5H2,1- 3H3,(H-,7,8,9)/p+1; VCANKBLUHKRQLL-UHFFFAOYSA-O |
C([N+](C)(C)C)CP(O)(O)=O; C[N+](C)(C)CCP (=O)(O)O; C[N+](C)(C)CC[P](O)(O)=O |
N,N,N-trimethyl-2-phosphonoethan-1-aminium |
| 31428 | KVW CHEMBL3769528 ZINC000653708000 |
1 | C15 H17 N O5 S | InChI=1S/C15H17NO5S/c17-6 -10-11(18)12(19)13(20)14( 21-10)15-16-9(7-22-15)8-4 -2-1-3-5-8/h1-5,7,10-14,1 7-20H,6H2/t10-,11-,12+,13 -,14-/m1/s1; CQDQZIAPWGJSQJ-RKQHYHRCSA-N |
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O )c2scc(n2)c3ccccc3; c1ccc(cc1)c2csc(n2)[ C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O )O; c1ccc(cc1)c2csc(n2)C3C(C(C(C(O3)CO)O )O)O; OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O) c2scc(n2)c3ccccc3 |
(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(4-phenyl-1,3-thiazol-2-yl)oxane-3,4,5-triol |
| 31429 | KVX | 1 | C15 H13 Cl N2 O3 | InChI=1S/C15H13ClN2O3/c16 -10-1-2-14-11(5-10)12(8-2 1-14)15(20)18-13-6-17-4-3 -9(13)7-19/h1-6,12,19H,7- 8H2,(H,18,20)/t12-/m1/s1; BWTWLKMAKBVNDU-GFCCVEGCSA-N |
c1cc2c(cc1Cl)C(CO2)C(=O)Nc3cnccc3CO; OCc 1ccncc1NC(=O)C1COc2ccc(Cl)cc21; OCc1ccnc c1NC(=O)[C@@H]2COc3ccc(Cl)cc23; OCc1ccnc c1NC(=O)[CH]2COc3ccc(Cl)cc23; c1cc2c(cc1 Cl)[C@@H](CO2)C(=O)Nc3cnccc3CO |
(3S)-5-chloro-N-[4-(hydroxymethyl)pyridin-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide |
| 31430 | KVY CHEMBL1233896 ZINC000058632580 |
0 | C22 H28 N8 O4 | InChI=1S/C22H28N8O4/c1-24 -19(31)5-6-25-20(32)17-8- 14(11-29(17)3)27-22(34)18 -9-15(12-30(18)4)26-21(33 )16-7-13(23)10-28(16)2/h7 -12H,5-6,23H2,1-4H3,(H,24 ,31)(H,25,32)(H,26,33)(H, 27,34); HXPHNDLDCCQYDB-UHFFFAOYSA-N |
CNC(=O)CCNC(=O)c1cc(cn1C)NC(=O)c2cc(cn2C )NC(=O)c3cc(cn3C)N; O=C(Nc1cc(C(=O)NCCC( =O)NC)n(c1)C)c3cc(NC(=O)c2cc(N)cn2C)cn3C ; CNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c 3cc(N)cn3C)cn2C)cn1C |
4-amino-1-methyl-N-{1-methyl-5-[(1-methyl-5-{[3-(methylamino)-3-oxopropyl]carbamoyl}-1H-pyrrol-3-yl)carbamoyl]-1H-pyrrol-3-yl}-1H-pyrrole-2-carboxamide |
| 31431 | KVZ ZINC000008801790 |
1 | C22 H23 Cl N4 O5 S | InChI=1S/C22H23ClN4O5S/c1 -26(2)33(31,32)18-12-15(9 -10-17(18)23)24-19(28)13- 27-20(29)22(25-21(27)30)1 1-5-7-14-6-3-4-8-16(14)22 /h3-4,6,8-10,12H,5,7,11,1 3H2,1-2H3,(H,24,28)(H,25, 30)/t22-/m1/s1; MZEQXVHBSVQKGA-JOCHJYFZSA-N |
CN(C)[S](=O)(=O)c1cc(NC(=O)CN2C(=O)N[C@@ ]3(CCCc4ccccc34)C2=O)ccc1Cl; CN(C)S(=O)( =O)c1cc(ccc1Cl)NC(=O)CN2C(=O)[C@]3(CCCc4 c3cccc4)NC2=O; CN(C)S(=O)(=O)c1cc(ccc1Cl )NC(=O)CN2C(=O)C3(CCCc4c3cccc4)NC2=O; CN (C)[S](=O)(=O)c1cc(NC(=O)CN2C(=O)N[C]3(C CCc4ccccc34)C2=O)ccc1Cl |
2-[(4~{R})-2',5'-bis(oxidanylidene)spiro[2,3-dihydro-1~{H}-naphthalene-4,4'-imidazolidine]-1'-yl]-~{N}-[4-chloranyl-3-(dimethylsulfamoyl)phenyl]ethanamide |
| 31432 | KW0 CHEMBL4782438 |
2 | C26 H50 N O9 P | InChI=1S/C26H50NO9P/c1-3- 5-6-7-8-9-10-11-12-13-14- 15-16-17-18-19-25(28)34-2 1-23(20-33-4-2)36-37(31,3 2)35-22-24(27)26(29)30/h1 1-12,23-24H,3-10,13-22,27 H2,1-2H3,(H,29,30)(H,31,3 2)/b12-11-/t23-,24+/m1/s1; GBVRPEHKCBAZPS-ZZKNSMQJSA-N |
CCCCCCCCC=CCCCCCCCC(=O)OCC(COCC)OP(=O)(O )OCC(C(=O)O)N; CCCCCCCCC=CCCCCCCCC(=O)OC [CH](COCC)O[P](O)(=O)OC[CH](N)C(O)=O; CC CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](COCC)O[P ](O)(=O)OC[C@H](N)C(O)=O; CCCCCCCC/C=C\C CCCCCCC(=O)OC[C@@H](COCC)OP(=O)(O)OC[C@@ H](C(=O)O)N |
(2~{S})-2-azanyl-3-[[(2~{R})-1-ethoxy-3-[(~{Z})-octadec-9-enoyl]oxy-propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-propanoic acid |
| 31433 | KW1 CHEMBL1579642 ZINC000000154735 |
1 | C8 H9 Br N2 O4 S | InChI=1S/C8H9BrN2O4S/c1-4 -7(9)8(11-15-4)10-5(12)2- 16-3-6(13)14/h2-3H2,1H3,( H,13,14)(H,10,11,12); CMJFFJICEDWDAG-UHFFFAOYSA-N |
C(SCC(O)=O)C(Nc1c(c(C)on1)Br)=O; Cc1onc( NC(=O)CSCC(O)=O)c1Br; Cc1c(c(no1)NC(=O)C SCC(=O)O)Br |
({2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl}sulfanyl)acetic acid |
| 31434 | KW2 CHEMBL5619580 |
2 | C24 H34 N2 O4 | InChI=1S/C24H34N2O4/c1-13 -17-8-15(24(17,2)3)9-18(1 3)25-10-14-11-26(19-7-5-4 -6-16(14)19)23-22(29)21(2 8)20(27)12-30-23/h4-7,11, 13,15,17-18,20-23,25,27-2 9H,8-10,12H2,1-3H3/t13-,1 5+,17-,18-,20-,21+,22-,23 -/m1/s1; REWBXBSHPDNQFU-SSADRMGMSA-N |
C[C@H]1[C@@H](C[C@@H]2C[C@H]1C2(C)C)NCc3 cn([C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c5c cccc35; C[C@@H]1[C@H]2C[C@H](C2(C)C)C[C@ H]1NCc3cn(c4c3cccc4)[C@H]5[C@@H]([C@H]([ C@@H](CO5)O)O)O; CC1C2CC(C2(C)C)CC1NCc3c n(c4c3cccc4)C5C(C(C(CO5)O)O)O; C[CH]1[CH ](C[CH]2C[CH]1C2(C)C)NCc3cn([CH]4OC[CH]( O)[CH](O)[CH]4O)c5ccccc35 |
(2~{R},3~{R},4~{S},5~{R})-2-[3-[[[(1~{R},2~{R},3~{R},5~{S})-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]indol-1-yl]oxane-3,4,5-triol |
| 31435 | KW3 CHEMBL4758243 |
2 | C30 H36 N O11 P | InChI=1S/C30H36NO11P/c1-2 -37-19-26(42-43(35,36)40- 21-27(31)30(33)34)20-39-2 9(32)16-15-23-10-6-7-14-2 8(23)38-18-22-9-8-13-25(1 7-22)41-24-11-4-3-5-12-24 /h3-14,17,26-27H,2,15-16, 18-21,31H2,1H3,(H,33,34)( H,35,36)/t26-,27+/m1/s1; PWIBLZZVGUIXAU-SXOMAYOGSA-N |
CCOC[C@H](COC(=O)CCc1ccccc1OCc2cccc(c2)O c3ccccc3)OP(=O)(O)OC[C@@H](C(=O)O)N; CCO C[CH](COC(=O)CCc1ccccc1OCc2cccc(Oc3ccccc 3)c2)O[P](O)(=O)OC[CH](N)C(O)=O; CCOCC(C OC(=O)CCc1ccccc1OCc2cccc(c2)Oc3ccccc3)OP (=O)(O)OCC(C(=O)O)N; CCOC[C@H](COC(=O)CC c1ccccc1OCc2cccc(Oc3ccccc3)c2)O[P](O)(=O )OC[C@H](N)C(O)=O |
(2~{S})-2-azanyl-3-[[(2~{R})-1-ethoxy-3-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxy]propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-propanoic acid |
| 31436 | KW4 ZINC000005453817 |
0 | C7 H15 N O2 | InChI=1S/C7H15NO2/c1-5(2) 3-4-6(8)7(9)10/h5-6H,3-4, 8H2,1-2H3,(H,9,10)/t6-/m1 /s1; FMUMEWVNYMUECA-ZCFIWIBFSA-N |
CC(C)CC[C@H](C(=O)O)N; CC(C)CC[C@@H](N)C (O)=O; CC(C)CC[CH](N)C(O)=O; CC(C)CCC(N) C(=O)O; CC(C)CCC(C(=O)O)N |
5-methyl-D-norleucine |
| 31437 | KW5 | 1 | C17 H21 Br N4 O5 S | InChI=1S/C17H21BrN4O5S/c1 -11-3-2-6-21(9-11)28(26,2 7)14-7-12(4-5-13(14)18)20 -15(23)10-22-16(24)8-19-1 7(22)25/h4-5,7,11H,2-3,6, 8-10H2,1H3,(H,19,25)(H,20 ,23)/t11-/m0/s1; ANTNWJRSPNQTEF-NSHDSACASA-N |
C[C@H]1CCCN(C1)S(=O)(=O)c2cc(ccc2Br)NC(= O)CN3C(=O)CNC3=O; C[C@H]1CCCN(C1)[S](=O) (=O)c2cc(NC(=O)CN3C(=O)CNC3=O)ccc2Br; C[ CH]1CCCN(C1)[S](=O)(=O)c2cc(NC(=O)CN3C(= O)CNC3=O)ccc2Br; CC1CCCN(C1)S(=O)(=O)c2c c(ccc2Br)NC(=O)CN3C(=O)CNC3=O |
2-[2,5-bis(oxidanylidene)imidazolidin-1-yl]-~{N}-[4-bromanyl-3-[(3~{S})-3-methylpiperidin-1-yl]sulfonyl-phenyl]ethanamide |
| 31438 | KW6 | 1 | C22 H19 N5 O4 | InChI=1S/C22H19N5O4/c23-2 0-17-14(6-5-12-7-13-3-1-2 -4-15(13)24-8-12)9-27(21( 17)26-11-25-20)22-19(30)1 8(29)16(10-28)31-22/h1-4, 7-9,11,16,18-19,22,28-30H ,10H2,(H2,23,25,26)/t16-, 18-,19-,22-/m1/s1; ILUKGDRLISPDRN-WGQQHEPDSA-N |
c1ccc2c(c1)cc(cn2)C#Cc3cn(c4c3c(ncn4)N)C 5C(C(C(O5)CO)O)O; Nc1ncnc2n(cc(C#Cc3cnc4 ccccc4c3)c12)[CH]5O[CH](CO)[CH](O)[CH]5O ; c1ccc2c(c1)cc(cn2)C#Cc3cn(c4c3c(ncn4)N )[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O; Nc 1ncnc2n(cc(C#Cc3cnc4ccccc4c3)c12)[C@@H]5 O[C@H](CO)[C@@H](O)[C@H]5O |
(2R,3R,4S,5R)-2-[4-azanyl-5-(2-quinolin-3-ylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol |
| 31439 | KW7 CHEMBL4445079 ZINC000035462734 |
2 | C12 H11 F N2 O2 | InChI=1S/C12H11FN2O2/c1-1 7-12(16)11-10(14)8(6-15-1 1)7-4-2-3-5-9(7)13/h2-6,1 5H,14H2,1H3; GWTUPBOJWRLEIN-UHFFFAOYSA-N |
COC(=O)c1[nH]cc(c1N)c2ccccc2F; c2c(c1cnc (C(=O)OC)c1N)c(F)ccc2; COC(=O)c1c(c(c[nH ]1)c2ccccc2F)N |
methyl 3-amino-4-(2-fluorophenyl)-1H-pyrrole-2-carboxylate |
| 31440 | KW8 ZINC000000083156 |
1 | C13 H16 N2 | InChI=1S/C13H16N2/c1-2-11 -13-10(7-8-14-11)9-5-3-4- 6-12(9)15-13/h3-6,11,14-1 5H,2,7-8H2,1H3/t11-/m0/s1; FJPPZKPWCBEAMQ-NSHDSACASA-N |
CCC1c2c(c3ccccc3[nH]2)CCN1; CC[CH]1NCCc2 c1[nH]c3ccccc23; CC[C@@H]1NCCc2c1[nH]c3c cccc23; CC[C@H]1c2c(c3ccccc3[nH]2)CCN1 |
(1~{S})-1-ethyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole |
| 31441 | KW9 | 1 | C19 H17 F N2 O4 | InChI=1S/C19H17FN2O4/c1-2 5-16-4-2-3-5-17(16)26-9-8 -21-19(24)14-11-18(23)22- 15-10-12(20)6-7-13(14)15/ h2-7,10-11H,8-9H2,1H3,(H, 21,24)(H,22,23); KKIJAAYVRSUCNW-UHFFFAOYSA-N |
COc1ccccc1OCCNC(=O)C2=CC(=O)Nc3c2ccc(c3) F; COc1ccccc1OCCNC(=O)C2=CC(=O)Nc3cc(F)c cc23; COc1ccccc1OCCNC(=O)C1=CC(=O)Nc2cc( F)ccc21 |
7-fluoro-N-[2-(2-methoxyphenoxy)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide |
| 31442 | KWA CHEMBL4567983 ZINC000004942887 |
2 | C12 H11 Cl2 N O | InChI=1S/C12H11Cl2NO/c1-1 5-7-11-2-3-12(16-11)8-4-9 (13)6-10(14)5-8/h2-6,15H, 7H2,1H3; KVRNDHJOFNNVSM-UHFFFAOYSA-N |
CNCc1ccc(o1)c2cc(cc(c2)Cl)Cl; CNCc1oc(cc 1)c2cc(Cl)cc(Cl)c2; c2(cc(c1ccc(CNC)o1)c c(c2)Cl)Cl |
1-[5-(3,5-dichlorophenyl)furan-2-yl]-N-methylmethanamine |
| 31443 | KWB | 2 | C13 H15 O3 | InChI=1S/C13H16O3/c14-12- 7-6-10(8-11(12)13(15)16)9 -4-2-1-3-5-9/h6-9,14H,1-5 H2,(H,15,16)/p-1; GZEPXNUXMPYSOQ-UHFFFAOYSA-M |
Oc1ccc(cc1C([O-])=O)C2CCCCC2; c1cc(c(cc1 C2CCCCC2)C(=O)[O-])O; [O-]C(=O)c1cc(ccc1 O)C2CCCCC2 |
5-cyclohexyl-2-hydroxybenzoate |
| 31444 | KWC ZINC000006658090 |
1 | C13 H14 F N3 S | InChI=1S/C13H14FN3S/c14-1 1-3-1-10(2-4-11)12-9-18-1 3(16-12)17-7-5-15-6-8-17/ h1-4,9,15H,5-8H2; DZOSNUNUESTDRS-UHFFFAOYSA-N |
c1cc(ccc1c2csc(n2)N3CCNCC3)F; Fc1ccc(cc1 )c1csc(n1)N1CCNCC1; Fc1ccc(cc1)c2csc(n2) N3CCNCC3 |
1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine |
| 31445 | KWD CHEMBL4562851 ZINC000002654595 |
2 | C12 H7 Cl2 N3 O S | InChI=1S/C12H7Cl2N3OS/c13 -8-2-1-7(5-9(8)14)10-6-19 -12(16-10)17-11(18)3-4-15 /h1-2,5-6H,3H2,(H,16,17,1 8); UVZNRMKUEHJMJX-UHFFFAOYSA-N |
Clc1ccc(cc1Cl)c2csc(NC(=O)CC#N)n2; c1cc( c(cc1c2csc(n2)NC(=O)CC#N)Cl)Cl |
2-cyano-~{N}-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethanamide |
| 31446 | KWE | 1 | C28 H28 N2 O2 | InChI=1S/C28H28N2O2/c31-2 7-25(20-23-15-6-2-7-16-23 )26(28(32)30(27)21-24-17- 8-3-9-18-24)29-19-11-10-1 4-22-12-4-1-5-13-22/h1-9, 12-13,15-18,29H,10-11,14, 19-21H2; QPFLANLQMKUFTC-UHFFFAOYSA-N |
O=C1N(Cc2ccccc2)C(=O)C(=C1Cc3ccccc3)NCCC Cc4ccccc4; c1ccc(cc1)CCCCNC2=C(C(=O)N(C2 =O)Cc3ccccc3)Cc4ccccc4 |
3-(4-phenylbutylamino)-1,4-bis(phenylmethyl)pyrrole-2,5-dione |
| 31447 | KWF CHEMBL5189981 |
2 | C37 H35 N9 O13 P2 | InChI=1S/C37H35N9O13P2/c3 8-31-25-22(19-8-5-18(6-9- 19)21-10-7-17-3-1-2-4-20( 17)11-21)12-45(32(25)41-1 5-40-31)35-28(48)29-24(57 -35)14-55-61(52,53)59-30- 27(47)23(13-54-60(50,51)5 8-29)56-36(30)46-16-42-26 -33(46)43-37(39)44-34(26) 49/h1-12,15-16,23-24,27-3 0,35-36,47-48H,13-14H2,(H ,50,51)(H,52,53)(H2,38,40 ,41)(H3,39,43,44,49)/t23- ,24-,27-,28-,29-,30-,35-, 36-/m1/s1; GFAYSQUXBCIDJM-NXVDNDCWSA-N |
c1ccc2cc(ccc2c1)c3ccc(cc3)c4cn(c5c4c(ncn 5)N)C6C(C7C(O6)COP(=O)(OC8C(C(COP(=O)(O7 )O)OC8n9cnc1c9NC(=NC1=O)N)O)O)O; c1ccc2c c(ccc2c1)c3ccc(cc3)c4cn(c5c4c(ncn5)N)[C@ H]6[C@@H]([C@H]7[C@H](O6)COP(=O)(O[C@@H] 8[C@@H]([C@@H](COP(=O)(O7)O)O[C@H]8n9cnc 1c9NC(=NC1=O)N)O)O)O; NC1=NC(=O)c2ncn([C @@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O )[C@@H](O[C@@H]5CO[P](O)(=O)O[C@@H]3[C@@ H]4O)n6cc(c7ccc(cc7)c8ccc9ccccc9c8)c%10c (N)ncnc6%10)c2N1; NC1=NC(=O)c2ncn([CH]3O [CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH] 5CO[P](O)(=O)O[CH]3[CH]4O)n6cc(c7ccc(cc7 )c8ccc9ccccc9c8)c%10c(N)ncnc6%10)c2N1 |
2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-(4-naphthalen-2-ylphenyl)pyrrolo[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]-3~{H}-purin-6-one; 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-(4-naphthalen-2-ylphenyl)pyrrolo[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]-3~{H}-purin-6-one |
| 31448 | KWG | 1 | C19 H13 N O2 | InChI=1S/C19H13NO2/c21-19 (22)17-10-6-9-16(18(17)20 -13-4-5-14-20)12-11-15-7- 2-1-3-8-15/h1-10,13-14H,( H,21,22); HJQNYWHFUNEICK-UHFFFAOYSA-N |
c3c(C#Cc1cccc(C(O)=O)c1n2cccc2)cccc3; c1 ccc(cc1)C#Cc2cccc(c2n3cccc3)C(=O)O; OC(= O)c1cccc(C#Cc2ccccc2)c1n3cccc3 |
3-(phenylethynyl)-2-(1H-pyrrol-1-yl)benzoic acid |
| 31449 | KWH ZINC000014724463 |
1 | C14 H18 N2 | InChI=1S/C14H18N2/c1-2-5- 13-14-11(8-9-15-13)10-6-3 -4-7-12(10)16-14/h3-4,6-7 ,13,15-16H,2,5,8-9H2,1H3/ t13-/m0/s1; BBOAWHADGQBLBD-ZDUSSCGKSA-N |
CCC[C@H]1c2c(c3ccccc3[nH]2)CCN1; CCC[C@@ H]1NCCc2c1[nH]c3ccccc23; CCCC1c2c(c3cccc c3[nH]2)CCN1; CCC[CH]1NCCc2c1[nH]c3ccccc 23 |
(1~{S})-1-propyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole |
| 31450 | KWI | 1 | C18 H16 Cl N7 O2 | InChI=1S/C18H16ClN7O2/c1- 24-15-12(16(27)20-17-21-2 2-23-25(17)2)7-5-9-14(15) 26(18(24)28)10-11-6-3-4-8 -13(11)19/h3-9H,10H2,1-2H 3,(H,20,21,23,27); OPUWTTQBFQVNFW-UHFFFAOYSA-N |
Cn1nnnc1NC(=O)c2cccc3N(Cc4ccccc4Cl)C(=O) N(C)c23; Cn1c(nnn1)NC(=O)c2cccc3c2N(C(=O )N3Cc4ccccc4Cl)C |
1-[(2-chlorophenyl)methyl]-3-methyl-N-(1-methyl-1,2,3,4-tetrazol-5-yl)-2-oxidanylidene-benzimidazole-4-carboxamide |
| 31451 | KWJ CHEMBL5557609 |
4 | C20 H17 N7 O2 | InChI=1S/C20H17N7O2/c1-4- 8-26-12(3)19(29)27(9-5-2) 16-11-21-20(23-17(16)26)2 2-13-6-7-14-15(10-13)24-2 5-18(14)28/h1-2,6-7,10-12 H,8-9H2,3H3,(H,21,22,23)( H2,24,25,28)/t12-/m1/s1; GDTXGHSGLKEJJP-GFCCVEGCSA-N |
C[C@@H]1C(=O)N(c2cnc(nc2N1CC#C)Nc3ccc4c( c3)NNC4=O)CC#C; CC1C(=O)N(c2cnc(nc2N1CC# C)Nc3ccc4c(c3)NNC4=O)CC#C; C4(=O)C(C)N(C C#C)c3nc(Nc1cc2c(cc1)C(=O)NN2)ncc3N4CC#C ; C[C@H]1N(CC#C)c2nc(Nc3ccc4C(=O)NNc4c3) ncc2N(CC#C)C1=O; C[CH]1N(CC#C)c2nc(Nc3cc c4C(=O)NNc4c3)ncc2N(CC#C)C1=O |
(7R)-7-methyl-2-[(3-oxo-2,3-dihydro-1H-indazol-6-yl)amino]-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one |
| 31452 | KWK CHEMBL1779178 |
10 | C15 H22 N2 | InChI=1S/C15H22N2/c1-12(2 )7-9-16-10-8-13-11-17-15- 6-4-3-5-14(13)15/h3-6,11- 12,16-17H,7-10H2,1-2H3; LNPTWYDXPVIVFZ-UHFFFAOYSA-N |
CC(C)CCNCCc1c[nH]c2ccccc12; CC(C)CCNCCc1 c[nH]c2c1cccc2 |
~{N}-[2-(1~{H}-indol-3-yl)ethyl]-3-methyl-butan-1-amine |
| 31453 | KWL | 0 | C19 H22 N6 | InChI=1S/C19H22N6/c1-2-17 -18(24-6-5-23-17)11-15(1) 12-22-14-16-13-21-4-3-19( 16)25-9-7-20-8-10-25/h1-6 ,11,13,20,22H,7-10,12,14H 2; XFJFERUVHIMWDN-UHFFFAOYSA-N |
c1cc2c(cc1CNCc3cnccc3N4CCNCC4)nccn2; c1n ccc(c1CNCc1cc2nccnc2cc1)N1CCNCC1; C1CN(C CN1)c2ccncc2CNCc3ccc4nccnc4c3 |
1-[4-(piperazin-1-yl)pyridin-3-yl]-N-[(quinoxalin-6-yl)methyl]methanamine |
| 31454 | KWM | 1 | C36 H49 N9 O16 P2 | InChI=1S/C36H49N9O16P2/c1 -18-8-22-23(9-19(18)2)44( 16-41-36(53)43-28(49)11-2 1(10-27(48)42-22)20-6-4-3 -5-7-20)12-24(46)30(50)25 (47)13-58-62(54,55)61-63( 56,57)59-14-26-31(51)32(5 2)35(60-26)45-17-40-29-33 (37)38-15-39-34(29)45/h3- 9,15,17,21,24-27,30-32,35 ,42,46-48,50-52H,10-14,16 H2,1-2H3,(H,54,55)(H,56,5 7)(H2,37,38,39)(H2,41,43, 49,53)/t21-,24-,25+,26+,2 7+,30-,31+,32+,35+/m0/s1; SBYKCXFDZHDKMO-WNNJLNMTSA-N |
Cc1cc2N[C@H](O)C[C@@H](CC(=O)NC(=O)NCN(C [C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P] (O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n 4cnc5c(N)ncnc45)c2cc1C)c6ccccc6; Cc1cc2N [CH](O)C[CH](CC(=O)NC(=O)NCN(C[CH](O)[CH ](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH] 3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)c2 cc1C)c6ccccc6; O=C1NC(=O)NCN(c3c(NC(CC(C 1)c2ccccc2)O)cc(C)c(C)c3)CC(O)C(O)C(O)CO P(=O)(O)OP(=O)(O)OCC4OC(C(C4O)O)n5cnc6c5 ncnc6N; Cc1cc2c(cc1C)N(CNC(=O)NC(=O)CC(C C(N2)O)c3ccccc3)CC(C(C(COP(=O)(O)OP(=O)( O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O; Cc1cc2c(cc1C)N(CNC(=O)NC(=O)C[C@H](C[C@ H](N2)O)c3ccccc3)C[C@@H]([C@@H]([C@@H](C OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([ C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O |
[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[(9~{S},11~{R})-15,16-dimethyl-11-oxidanyl-5,7-bis(oxidanylidene)-9-phenyl-2,4,6,12-tetrazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate; GSK2879552 |
| 31455 | KWN | 3 | C21 H21 F3 N4 O2 | InChI=1S/C21H21F3N4O2/c1- 9-3-4-10(2)17(16(9)21(29) 30)27-20-15(24)8-26-19(28 -20)13-7-25-18-12(13)5-11 (22)6-14(18)23/h5-10,16-1 7,25H,3-4H2,1-2H3,(H,29,3 0)(H,26,27,28)/t9-,10+,16 +,17+/m1/s1; HENNGHMYDSBUNC-SBJSHCRGSA-N |
CC1CCC(C(C1C(=O)O)Nc2c(cnc(n2)c3c[nH]c4c 3cc(cc4F)F)F)C; C[C@H]1CC[C@@H](C)[C@@H] ([C@H]1Nc2nc(ncc2F)c3c[nH]c4c(F)cc(F)cc3 4)C(O)=O; C[C@@H]1CC[C@@H]([C@@H]([C@H]1 C(=O)O)Nc2c(cnc(n2)c3c[nH]c4c3cc(cc4F)F) F)C; C[CH]1CC[CH](C)[CH]([CH]1Nc2nc(ncc2 F)c3c[nH]c4c(F)cc(F)cc34)C(O)=O |
(1~{S},2~{S},3~{S},6~{R})-2-[[2-[5,7-bis(fluoranyl)-1~{H}-indol-3-yl]-5-fluoranyl-pyrimidin-4-yl]amino]-3,6-dimethyl-cyclohexane-1-carboxylic acid |
| 31456 | KWO CHEMBL5187347 |
2 | C33 H33 N9 O13 P2 | InChI=1S/C33H33N9O13P2/c3 4-27-21-18(17-8-6-16(7-9- 17)15-4-2-1-3-5-15)10-41( 28(21)37-13-36-27)31-24(4 4)25-20(53-31)12-51-57(48 ,49)55-26-23(43)19(11-50- 56(46,47)54-25)52-32(26)4 2-14-38-22-29(42)39-33(35 )40-30(22)45/h1-10,13-14, 19-20,23-26,31-32,43-44H, 11-12H2,(H,46,47)(H,48,49 )(H2,34,36,37)(H3,35,39,4 0,45)/t19-,20-,23-,24-,25 -,26-,31-,32-/m1/s1; KGCQPNZLZFAINN-YHOFCQOESA-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)n6cc(c7ccc(cc7)c8ccccc8)c9c (N)ncnc69; c1ccc(cc1)c2ccc(cc2)c3cn(c4c3 c(ncn4)N)[C@H]5[C@@H]([C@H]6[C@H](O5)COP (=O)(O[C@@H]7[C@@H]([C@@H](COP(=O)(O6)O) O[C@H]7n8cnc9c8N=C(NC9=O)N)O)O)O; NC1=Nc 2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P](O)(= O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P](O )(=O)O[C@@H]3[C@@H]4O)n6cc(c7ccc(cc7)c8c cccc8)c9c(N)ncnc69; c1ccc(cc1)c2ccc(cc2) c3cn(c4c3c(ncn4)N)C5C(C6C(O5)COP(=O)(OC7 C(C(COP(=O)(O6)O)OC7n8cnc9c8N=C(NC9=O)N) O)O)O |
2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-(4-phenylphenyl)pyrrolo[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; 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-(4-phenylphenyl)pyrrolo[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 |
| 31457 | KWP | 2 | C17 H16 Cl2 N4 O2 | InChI=1S/C17H16Cl2N4O2/c1 8-14-2-1-13(9-15(14)19)23 -10-12(5-8-24)16(22-23)21 -17(25)11-3-6-20-7-4-11/h 1-4,6-7,9,12,24H,5,8,10H2 ,(H,21,22,25)/t12-/m0/s1; XHACMMNMQIKLAQ-LBPRGKRZSA-N |
OCC[C@H]1CN(N=C1NC(=O)c2ccncc2)c3ccc(Cl) c(Cl)c3; c1cc(c(cc1N2CC(C(=N2)NC(=O)c3cc ncc3)CCO)Cl)Cl; OCC[CH]1CN(N=C1NC(=O)c2c cncc2)c3ccc(Cl)c(Cl)c3; c1cc(c(cc1N2C[C@ @H](C(=N2)NC(=O)c3ccncc3)CCO)Cl)Cl |
~{N}-[(4~{S})-2-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydropyrazol-5-yl]pyridine-4-carboxamide |
| 31458 | KWQ | 1 | C15 H20 N2 | InChI=1S/C15H20N2/c1-10(2 )9-14-15-12(7-8-16-14)11- 5-3-4-6-13(11)17-15/h3-6, 10,14,16-17H,7-9H2,1-2H3/ t14-/m0/s1; XGCZMXRLVHTZLR-AWEZNQCLSA-N |
CC(C)C[CH]1NCCc2c1[nH]c3ccccc23; CC(C)C[ C@@H]1NCCc2c1[nH]c3ccccc23; CC(C)CC1c2c( c3ccccc3[nH]2)CCN1; CC(C)C[C@H]1c2c(c3cc ccc3[nH]2)CCN1 |
(1~{S})-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole |
| 31459 | KWR | 1 | C16 H15 N3 O3 | InChI=1S/C16H15N3O3/c20-1 4(7-11-3-2-6-17-10-11)18- 12-4-1-5-13(8-12)22-16-9- 15(21)19-16/h1-6,8,10,16H ,7,9H2,(H,18,20)(H,19,21) /t16-/m0/s1; OCMQJJQEZJQFRH-INIZCTEOSA-N |
O=C1C[C@@H](N1)Oc2cccc(NC(=O)Cc3cccnc3)c 2; O=C1C[CH](N1)Oc2cccc(NC(=O)Cc3cccnc3) c2; O=C(Cc1cccnc1)Nc1cccc(c1)OC1CC(=O)N1 ; c1cc(cc(c1)OC2CC(=O)N2)NC(=O)Cc3cccnc3 ; c1cc(cc(c1)O[C@H]2CC(=O)N2)NC(=O)Cc3cc cnc3 |
N-(3-{[(2S)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyridin-3-yl)acetamide |
| 31460 | KWS ZINC000098209093 |
0 | C9 H13 N3 O4 | InChI=1S/C9H13N3O4/c1-4-9 (16)12(3-6(14)15)8(11-4)7 (10)5(2)13/h5,7,13H,1,3,1 0H2,2H3,(H,14,15)/t5-,7+/ m1/s1; XVNVRKWEENONTK-VDTYLAMSSA-N |
CC(C(C1=NC(=C)C(=O)N1CC(=O)O)N)O; C[CH]( O)[CH](N)C1=NC(=C)C(=O)N1CC(O)=O; O=C1C( \N=C(N1CC(=O)O)C(N)C(O)C)=C; C[C@H]([C@@ H](C1=NC(=C)C(=O)N1CC(=O)O)N)O; C[C@@H]( O)[C@H](N)C1=NC(=C)C(=O)N1CC(O)=O |
{2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-methylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid; PEPTIDE DERIVED CHROMOPHORE |
| 31461 | KWT CHEMBL428496 DB08059 ZINC000001619592 |
4 | C23 H24 O8 | InChI=1S/C23H24O8/c1-10(2 4)30-13-7-22(2)12(5-6-14( 22)25)16-18(13)23(3)15(9- 28-4)31-21(27)11-8-29-20( 17(11)23)19(16)26/h8,12-1 3,15H,5-7,9H2,1-4H3/t12-, 13+,15+,22-,23-/m0/s1; QDLHCMPXEPAAMD-QAIWCSMKSA-N |
O=C3c2occ1C(=O)OC(C(c12)(C5=C3C4C(C(=O)C C4)(C)CC5OC(=O)C)C)COC; COC[CH]1OC(=O)c2 coc3C(=O)C4=C([CH](C[C]5(C)[CH]4CCC5=O)O C(C)=O)[C]1(C)c23; CC(=O)O[C@@H]1C[C@]2( [C@@H](CCC2=O)C3=C1[C@@]4(c5c(coc5C3=O)C (=O)O[C@@H]4COC)C)C; COC[C@H]1OC(=O)c2co c3C(=O)C4=C([C@@H](C[C@@]5(C)[C@H]4CCC5= O)OC(C)=O)[C@]1(C)c23; CC(=O)OC1CC2(C(CC C2=O)C3=C1C4(c5c(coc5C3=O)C(=O)OC4COC)C) C |
(1S,6BR,9AS,11R,11BR)-9A,11B-DIMETHYL-1-[(METHYLOXY)METHYL]-3,6,9-TRIOXO-1,6,6B,7,8,9,9A,10,11,11B-DECAHYDRO-3H-FURO[4, 3,2-DE]INDENO[4,5-H][2]BENZOPYRAN-11-YL ACETATE; [1S-(1A,6BA,9AB,11A,11BB)]-11-(ACETYLOXY)-1,6B,7,8,9A,10,11,11B-OCTAHYDRO-1-(METHOXYMETHLY) -9A,11B-DIMETHYL-3H-FURO[4,3,2-DE]INDENL[4,5-H]-2-BENZOPYRAN-3,6,9,TRIONE; WORTMANNIN |
| 31462 | KWU ZINC000014628728 |
0 | C10 H11 N3 | InChI=1S/C10H11N3/c1-11-7 -8-2-3-9-10(6-8)13-5-4-12 -9/h2-6,11H,7H2,1H3; QRZKMXOFPHWLCH-UHFFFAOYSA-N |
CNCc1ccc2nccnc2c1; CNCc1cc2nccnc2cc1; CN Cc1ccc2c(c1)nccn2 |
N-methyl-1-(quinoxalin-6-yl)methanamine |
| 31463 | KWV CHEMBL4471351 |
2 | C11 H11 Cl2 N3 O | InChI=1S/C11H11Cl2N3O/c1- 7(17)14-11-4-5-16(15-11)8 -2-3-9(12)10(13)6-8/h2-3, 6H,4-5H2,1H3,(H,14,15,17); CQPBYZABXGBFMI-UHFFFAOYSA-N |
CC(=O)NC1=NN(CC1)c2ccc(c(c2)Cl)Cl; CC(=O )NC1=NN(CC1)c2ccc(Cl)c(Cl)c2 |
~{N}-[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]ethanamide |
| 31464 | KWW CHEMBL5086563 |
1 | C19 H18 Cl2 N4 O | InChI=1S/C19H18Cl2N4O/c20 -16-7-6-14(10-17(16)21)18 -15(12-25(24-18)9-8-22)19 (26)23-11-13-4-2-1-3-5-13 /h1-7,10,12H,8-9,11,22H2, (H,23,26); SGRJJBWZENVDRI-UHFFFAOYSA-N |
c1ccc(cc1)CNC(=O)c2cn(nc2c3ccc(c(c3)Cl)C l)CCN; NCCn1cc(C(=O)NCc2ccccc2)c(n1)c3cc c(Cl)c(Cl)c3 |
1-(2-azanylethyl)-3-(3,4-dichlorophenyl)-~{N}-(phenylmethyl)pyrazole-4-carboxamide |
| 31465 | KWX ZINC000004724920 |
1 | C14 H15 Cl F N O3 | InChI=1S/C14H15ClFNO3/c15 -11-7-8(5-6-12(11)16)17-1 3(18)9-3-1-2-4-10(9)14(19 )20/h5-7,9-10H,1-4H2,(H,1 7,18)(H,19,20)/t9-,10+/m0 /s1; YFVRICTZIFANOE-VHSXEESVSA-N |
OC(=O)[C@H]1CCCC[C@@H]1C(=O)Nc2ccc(F)c(C l)c2; c1cc(c(cc1NC(=O)[C@H]2CCCC[C@H]2C( =O)O)Cl)F; OC(=O)[CH]1CCCC[CH]1C(=O)Nc2c cc(F)c(Cl)c2; c1cc(c(cc1NC(=O)C2CCCCC2C( =O)O)Cl)F; OC(=O)C1CCCCC1C(=O)Nc1ccc(F)c (Cl)c1 |
(1S,2S)-2-[(3-chloro-4-fluorophenyl)carbamoyl]cyclohexane-1-carboxylic acid |
| 31466 | KWY CHEMBL1475114 ZINC000008598819 |
1 | C26 H25 N3 O | InChI=1S/C26H25N3O/c1-26( 2,3)21-16-14-20(15-17-21) 25(30)27-24-18-23(19-10-6 -4-7-11-19)28-29(24)22-12 -8-5-9-13-22/h4-18H,1-3H3 ,(H,27,30); GTSXKUJFTQTICP-UHFFFAOYSA-N |
CC(c4ccc(C(=O)Nc3cc(c1ccccc1)nn3c2ccccc2 )cc4)(C)C; CC(C)(C)c1ccc(cc1)C(=O)Nc2cc( nn2c3ccccc3)c4ccccc4 |
4-tert-butyl-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide |
| 31467 | KWZ CHEMBL1084400 ZINC000049047453 |
1 | C20 H21 F3 N4 | InChI=1S/C20H21F3N4/c21-2 0(22,23)16-7-4-6-15(12-16 )18-13-17(25-19(14-24)26- 18)8-5-11-27-9-2-1-3-10-2 7/h4,6-7,12-13H,1-3,5,8-1 1H2; XGXDWBUGQKHTSH-UHFFFAOYSA-N |
FC(F)(F)c1cccc(c1)c2cc(CCCN3CCCCC3)nc(n2 )C#N; c1cc(cc(c1)C(F)(F)F)c2cc(nc(n2)C#N )CCCN3CCCCC3 |
4-(3-piperidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile |
| 31468 | KX0 CHEMBL5314430 DB17384 |
4 | C20 H19 Cl N6 O | InChI=1S/C20H19ClN6O/c1-1 2-18-20(26-25-12)23-16-10 -17(27-6-8-28-9-7-27)22-1 1-14(16)19(24-18)13-4-2-3 -5-15(13)21/h2-5,10-11H,6 -9H2,1H3,(H2,23,25,26); DQFCVOOFMXEPOC-UHFFFAOYSA-N |
Cc1c2c(n[nH]1)Nc3cc(ncc3C(=N2)c4ccccc4Cl )N5CCOCC5; Cc1[nH]nc2Nc3cc(ncc3C(=Nc12)c 4ccccc4Cl)N5CCOCC5 |
Tinengotinib; 4-[9-(2-chlorophenyl)-6-methyl-2,4,5,8,12-pentazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3,6,8,11,13-hexaen-13-yl]morpholine |
| 31469 | KX1 CHEMBL1084403 ZINC000038216728 |
1 | C20 H30 N4 | InChI=1S/C20H30N4/c21-16- 20-22-18(11-8-14-24-12-6- 3-7-13-24)15-19(23-20)17- 9-4-1-2-5-10-17/h15,17H,1 -14H2; UTNIKRVBYGTXDR-UHFFFAOYSA-N |
c1c(nc(nc1C2CCCCCC2)C#N)CCCN3CCCCC3; N#C c1nc(CCCN2CCCCC2)cc(n1)C3CCCCCC3 |
4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile |
| 31470 | KX2 CHEMBL505400 ZINC000150344340 |
5 | C34 H50 N4 O8 | InChI=1S/C34H50N4O8/c1-20 -16-24-29(36-12-15-38-13- 7-8-14-38)26(39)19-25(31( 24)41)37-33(42)21(2)10-9- 11-27(44-5)32(46-34(35)43 )23(4)18-22(3)30(40)28(17 -20)45-6/h9-11,18-20,22,2 7-28,30,32,36,40H,7-8,12- 17H2,1-6H3,(H2,35,43)(H,3 7,42)/b11-9-,21-10+,23-18 +/t20-,22+,27+,28+,30-,32 +/m1/s1; MNMYYWFEPBLDKF-JEVRCCDFSA-N |
CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O) C(=C(C1)C2=O)NCCN3CCCC3)C)OC)OC(=O)N)C)C )O)OC; C[C@H]1C[C@@H]([C@@H]([C@H](/C=C( /[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C (=C(C1)C2=O)NCCN3CCCC3)/C)OC)OC(=O)N)\C) C)O)OC; CO[C@H]1C[C@H](C)CC2=C(NCCN3CCCC 3)C(=O)C=C(NC(=O)/C(=C/C=C\[C@H](OC)[C@@ H](OC(N)=O)/C(=C/[C@H](C)[C@H]1O)C)C)C2= O; CO[CH]1C[CH](C)CC2=C(NCCN3CCCC3)C(=O) C=C(NC(=O)C(=CC=C[CH](OC)[CH](OC(N)=O)C( =C[CH](C)[CH]1O)C)C)C2=O; O=C2C3=C(NCCN1 CCCC1)C(=O)C=C2NC(=O)C(=CC=CC(OC)C(OC(=O )N)C(=CC(C)C(O)C(OC)CC(C)C3)C)C |
(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-{[2-(pyrrolidin-1-yl)ethyl]amino}-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate |
| 31471 | KX3 ZINC000014628730 |
0 | C9 H9 N3 | InChI=1S/C9H9N3/c10-6-7-1 -2-8-9(5-7)12-4-3-11-8/h1 -5H,6,10H2; LNYPHLYYOBNSPF-UHFFFAOYSA-N |
c1cc2c(cc1CN)nccn2; NCc1ccc2nccnc2c1; NC c1cc2nccnc2cc1 |
1-(quinoxalin-6-yl)methanamine |
| 31472 | KX5 CHEMBL5082195 |
1 | C21 H19 Cl2 N3 O3 | InChI=1S/C21H19Cl2N3O3/c2 2-17-7-6-15(12-18(17)23)2 0-16(13-26(25-20)11-9-19( 27)28)21(29)24-10-8-14-4- 2-1-3-5-14/h1-7,12-13H,8- 11H2,(H,24,29)(H,27,28); WJCVJAAKDIWERJ-UHFFFAOYSA-N |
c1ccc(cc1)CCNC(=O)c2cn(nc2c3ccc(c(c3)Cl) Cl)CCC(=O)O; OC(=O)CCn1cc(C(=O)NCCc2cccc c2)c(n1)c3ccc(Cl)c(Cl)c3 |
3-[3-(3,4-dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic acid |
| 31473 | KX7 CHEMBL258405 ZINC000000620751 |
20 | C16 H13 N3 O4 | InChI=1S/C16H13N3O4/c20-1 5-7-2-1-6-14(15)18-9-8-13 (17-16(18)21)11-4-3-5-12( 10-11)19(22)23/h1-8,10,20 H,9H2,(H,17,21); RCEFMOGVOYEGJN-UHFFFAOYSA-N |
c1ccc(c(c1)N2CC=C(NC2=O)c3cccc(c3)[N+](= O)[O-])O; Oc1ccccc1N2CC=C(NC2=O)c3cccc(c 3)[N+]([O-])=O; C1C=C(NC(N1c2ccccc2O)=O) c3cc(ccc3)[N+]([O-])=O |
Icilin; 3-(2-hydroxyphenyl)-6-(3-nitrophenyl)-3,4-dihydropyrimidin-2(1H)-one |
| 31474 | KX8 CHEMBL5089646 |
1 | C21 H19 Cl2 N3 O3 | InChI=1S/C21H19Cl2N3O3/c2 2-17-9-8-15(11-18(17)23)2 0-16(13-26(25-20)10-4-7-1 9(27)28)21(29)24-12-14-5- 2-1-3-6-14/h1-3,5-6,8-9,1 1,13H,4,7,10,12H2,(H,24,2 9)(H,27,28); OVYIHVKAGNTCMO-UHFFFAOYSA-N |
c1ccc(cc1)CNC(=O)c2cn(nc2c3ccc(c(c3)Cl)C l)CCCC(=O)O; OC(=O)CCCn1cc(C(=O)NCc2cccc c2)c(n1)c3ccc(Cl)c(Cl)c3 |
4-[3-(3,4-dichlorophenyl)-4-[(phenylmethyl)carbamoyl]pyrazol-1-yl]butanoic acid |
| 31475 | KX9 | 1 | C17 H15 Cl N4 O | InChI=1S/C17H15ClN4O/c1-1 2(13-4-2-5-14(18)10-13)17 (23)21-15-11-19-8-6-16(15 )22-9-3-7-20-22/h2-12H,1H 3,(H,21,23)/t12-/m1/s1; LMUJWKIRCRWFKF-GFCCVEGCSA-N |
C[CH](C(=O)Nc1cnccc1n2cccn2)c3cccc(Cl)c3 ; C[C@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2n3cc cn3; Clc1cccc(c1)C(C)C(=O)Nc1cnccc1n1ccc n1; CC(c1cccc(c1)Cl)C(=O)Nc2cnccc2n3cccn 3; C[C@@H](C(=O)Nc1cnccc1n2cccn2)c3cccc( Cl)c3 |
(2R)-2-(3-chlorophenyl)-N-[(4M)-4-(1H-pyrazol-1-yl)pyridin-3-yl]propanamide |
| 31476 | KXA CHEMBL1909991 ZINC000034804215 |
2 | C22 H19 Cl2 N3 O2 | InChI=1S/C22H19Cl2N3O2/c1 -12-15(10-25)20(14-8-7-13 (23)9-17(14)24)16-11-27(2 2(28)21(16)26-12)18-5-3-4 -6-19(18)29-2/h3-9H,10-11 ,25H2,1-2H3; YFKUZVBMNGNFRI-UHFFFAOYSA-N |
Cc1c(c(c2c(n1)C(=O)N(C2)c3ccccc3OC)c4ccc (cc4Cl)Cl)CN; COc1ccccc1N2Cc3c(nc(C)c(CN )c3c4ccc(Cl)cc4Cl)C2=O; Clc4ccc(c2c(c(nc 3C(=O)N(c1ccccc1OC)Cc23)C)CN)c(Cl)c4 |
3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one |
| 31477 | KXB CHEMBL1910114 ZINC000034804770 |
2 | C18 H19 Cl2 N3 O2 | InChI=1S/C18H19Cl2N3O2/c1 -10-13(8-21)16(12-4-3-11( 19)7-15(12)20)14-9-23(5-6 -25-2)18(24)17(14)22-10/h 3-4,7H,5-6,8-9,21H2,1-2H3; CLNAIMPDNPYUGV-UHFFFAOYSA-N |
Clc3ccc(c1c(c(nc2C(=O)N(Cc12)CCOC)C)CN)c (Cl)c3; Cc1c(c(c2c(n1)C(=O)N(C2)CCOC)c3c cc(cc3Cl)Cl)CN; COCCN1Cc2c(nc(C)c(CN)c2c 3ccc(Cl)cc3Cl)C1=O |
3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one |
| 31478 | KXC | 0 | C13 H18 N4 | InChI=1S/C13H18N4/c1-17(2 )8-7-14-10-11-3-4-12-13(9 -11)16-6-5-15-12/h3-6,9,1 4H,7-8,10H2,1-2H3; OZUJBFNDMZPDCX-UHFFFAOYSA-N |
CN(C)CCNCc1ccc2nccnc2c1; CN(C)CCNCc1cc2n ccnc2cc1; CN(C)CCNCc1ccc2c(c1)nccn2 |
6-methylquinoxaline |
| 31479 | KXD CHEMBL5172826 |
2 | C38 H37 N9 O14 P2 | InChI=1S/C38H37N9O14P2/c3 9-32-26-22(20-10-8-18(9-1 1-20)13-55-23-7-3-5-19-4- 1-2-6-21(19)23)12-46(33(2 6)42-16-41-32)36-29(49)30 -25(59-36)15-57-63(53,54) 61-31-28(48)24(14-56-62(5 1,52)60-30)58-37(31)47-17 -43-27-34(47)44-38(40)45- 35(27)50/h1-12,16-17,24-2 5,28-31,36-37,48-49H,13-1 5H2,(H,51,52)(H,53,54)(H2 ,39,41,42)(H3,40,44,45,50 )/t24-,25-,28-,29-,30-,31 -,36-,37-/m1/s1; DBFLURMMWIAUJW-DANBCEJISA-N |
c1ccc2c(c1)cccc2OCc3ccc(cc3)c4cn(c5c4c(n cn5)N)[C@H]6[C@@H]([C@H]7[C@H](O6)COP(=O )(O[C@@H]8[C@@H]([C@@H](COP(=O)(O7)O)O[C @H]8n9cnc1c9NC(=NC1=O)N)O)O)O; NC1=NC(=O )c2ncn([C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H] 5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C @@H]3[C@@H]4O)n6cc(c7ccc(COc8cccc9ccccc8 9)cc7)c%10c(N)ncnc6%10)c2N1; c1ccc2c(c1) cccc2OCc3ccc(cc3)c4cn(c5c4c(ncn5)N)C6C(C 7C(O6)COP(=O)(OC8C(C(COP(=O)(O7)O)OC8n9c nc1c9NC(=NC1=O)N)O)O)O; NC1=NC(=O)c2ncn( [CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH] (O[CH]5CO[P](O)(=O)O[CH]3[CH]4O)n6cc(c7c cc(COc8cccc9ccccc89)cc7)c%10c(N)ncnc6%10 )c2N1 |
2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-[4-(naphthalen-1-yloxymethyl)phenyl]pyrrolo[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]-3~{H}-purin-6-one |
| 31480 | KXE CHEMBL5082276 |
1 | C20 H17 Cl2 N3 O3 | InChI=1S/C20H17Cl2N3O3/c2 1-16-7-6-14(10-17(16)22)1 9-15(12-25(24-19)9-8-18(2 6)27)20(28)23-11-13-4-2-1 -3-5-13/h1-7,10,12H,8-9,1 1H2,(H,23,28)(H,26,27); CUCOXONJQDYURW-UHFFFAOYSA-N |
OC(=O)CCn1cc(C(=O)NCc2ccccc2)c(n1)c3ccc( Cl)c(Cl)c3; c1ccc(cc1)CNC(=O)c2cn(nc2c3c cc(c(c3)Cl)Cl)CCC(=O)O |
3-[3-(3,4-dichlorophenyl)-4-[(phenylmethyl)carbamoyl]pyrazol-1-yl]propanoic acid |
| 31481 | KXF | 1 | C14 H14 N2 O2 | InChI=1S/C14H14N2O2/c1-10 -5-6-15-9-13(10)16-14(18) 8-11-3-2-4-12(17)7-11/h2- 7,9,17H,8H2,1H3,(H,16,18); JOMCPDPKDFHNEK-UHFFFAOYSA-N |
Cc1ccncc1NC(=O)Cc2cccc(c2)O; O=C(Nc1cncc c1C)Cc1cccc(O)c1; Cc1ccncc1NC(=O)Cc2cccc (O)c2 |
2-(3-hydroxyphenyl)-N-(4-methylpyridin-3-yl)acetamide |
| 31482 | KXG | 2 | C15 H23 N5 O13 P2 S | InChI=1S/C15H23N5O13P2S/c 16-12-7-13(18-3-17-12)20( 4-19-7)14-10(23)8(21)5(31 -14)1-29-34(25,26)33-35(2 7,28)30-2-6-9(22)11(24)15 (36)32-6/h3-6,8-11,14-15, 21-24,36H,1-2H2,(H,25,26) (H,27,28)(H2,16,17,18)/t5 -,6-,8-,9-,10-,11-,14-,15 -/m1/s1; AIFODOLMLYAQQN-KEOHHSTQSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)COP(=O)(O)OP(=O)(O)OCC4[C@H]([C@H ]([C@H](O4)S)O)O)O)O)N; c1nc(c2c(n1)n(cn 2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C( C(O4)S)O)O)O)O)N; Nc1ncnc2n(cnc12)[C@@H] 3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O [C@H](S)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3 O; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(= O)O[P](O)(=O)OC[CH]4O[CH](S)[CH](O)[CH]4 O)[CH](O)[CH]3O; C2(C(C(C(COP(=O)(O)OP(= O)(O)OCC1C(C(C(O1)S)O)O)O2)O)O)n4c3c(c(n cn3)N)nc4 |
[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-sulfanyl-oxolan-2-yl]methyl hydrogen phosphate |
| 31483 | KXH CHEMBL5090029 |
1 | C16 H19 Cl2 N3 O2 | InChI=1S/C16H19Cl2N3O2/c1 -2-23-16(22)12-10-21(8-4- 3-7-19)20-15(12)11-5-6-13 (17)14(18)9-11/h5-6,9-10H ,2-4,7-8,19H2,1H3; XOCDXRVHDVXMSJ-UHFFFAOYSA-N |
CCOC(=O)c1cn(nc1c2ccc(c(c2)Cl)Cl)CCCCN; CCOC(=O)c1cn(CCCCN)nc1c2ccc(Cl)c(Cl)c2 |
ethyl 1-(4-azanylbutyl)-3-(3,4-dichlorophenyl)pyrazole-4-carboxylate |
| 31484 | KXJ | 2 | C31 H53 N3 O4 S | InChI=1S/C31H53N3O4S/c1-2 -3-4-5-6-7-8-9-10-11-15-2 1-30(39)32-23-17-16-20-28 (34-29(36)22-25-38-26-24- 35)31(37)33-27-18-13-12-1 4-19-27/h12-14,18-19,28,3 5H,2-11,15-17,20-26H2,1H3 ,(H,32,39)(H,33,37)(H,34, 36)/t28-/m0/s1; IGGXAEJVAQDTLQ-NDEPHWFRSA-N |
CCCCCCCCCCCCCC(=S)NCCCC[C@@H](C(=O)Nc1cc ccc1)NC(=O)CCOCCO; CCCCCCCCCCCCCC(=S)NCC CC[CH](NC(=O)CCOCCO)C(=O)Nc1ccccc1; C(Nc 1ccccc1)(=O)C(CCCCNC(CCCCCCCCCCCCC)=S)NC (=O)CCOCCO; CCCCCCCCCCCCCC(=S)NCCCCC(C(= O)Nc1ccccc1)NC(=O)CCOCCO; CCCCCCCCCCCCCC (=S)NCCCC[C@H](NC(=O)CCOCCO)C(=O)Nc1cccc c1 |
N~2~-[3-(2-hydroxyethoxy)propanoyl]-N-phenyl-N~6~-tetradecanethioyl-L-lysinamide |
| 31485 | KXK CHEMBL4778822 |
1 | C24 H31 N3 O5 S | InChI=1S/C24H31N3O5S/c1-1 6-22-18(9-5-6-10-20(22)28 )23(25-16)24(29)26-19-15- 17(11-12-21(19)32-2)33(30 ,31)27-13-7-3-4-8-14-27/h 11-12,15,25H,3-10,13-14H2 ,1-2H3,(H,26,29); DDRHNLQKGDBMGK-UHFFFAOYSA-N |
COc1ccc(cc1NC(=O)c2[nH]c(C)c3C(=O)CCCCc2 3)[S](=O)(=O)N4CCCCCC4; Cc1c2c(c([nH]1)C (=O)Nc3cc(ccc3OC)S(=O)(=O)N4CCCCCC4)CCCC C2=O |
~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide |
| 31486 | KXL | 4 | C22 H28 N4 O4 | InChI=1S/C22H28N4O4/c1-26 (2)22(30)18(14-16-8-4-3-5 -9-16)25-21(29)19(27)15-2 0(28)24-13-11-17-10-6-7-1 2-23-17/h3-10,12,18-19,27 H,11,13-15H2,1-2H3,(H,24, 28)(H,25,29)/t18-,19-/m0/ s1; WUIQDGGROZLMJW-OALUTQOASA-N |
CN(C)C(=O)[CH](Cc1ccccc1)NC(=O)[CH](O)CC (=O)NCCc2ccccn2; CN(C)C(=O)[C@H](Cc1cccc c1)NC(=O)[C@H](CC(=O)NCCc2ccccn2)O; CN(C )C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)CC( =O)NCCc2ccccn2; CN(C)C(=O)C(Cc1ccccc1)NC (=O)C(CC(=O)NCCc2ccccn2)O |
(2S)-N-[(2S)-1-(dimethylamino)-1-oxidanylidene-3-phenyl-propan-2-yl]-2-oxidanyl-N'-(2-pyridin-2-ylethyl)butanediamide |
| 31487 | KXM | 1 | C35 H43 N9 O15 P2 | InChI=1S/C35H43N9O15P2/c1 -17-10-20-21(11-18(17)2)4 3(32-26(33(50)41-35(51)40 -32)42(20)9-8-19-6-4-3-5- 7-19)12-22(45)27(47)23(46 )13-56-60(52,53)59-61(54, 55)57-14-24-28(48)29(49)3 4(58-24)44-16-39-25-30(36 )37-15-38-31(25)44/h3-7,1 0-11,15-16,22-24,26-29,34 ,45-49H,8-9,12-14H2,1-2H3 ,(H,52,53)(H,54,55)(H2,36 ,37,38)(H,41,50,51)/t22-, 23-,24-,26-,27-,28-,29-,3 4-/m1/s1; IGCDLEVMDDLVJB-TUIVOLRASA-N |
Cc1cc2N(CCc3ccccc3)[C@H]4C(=O)NC(=O)N=C4 N(C[C@@H](O)[C@@H](O)[C@H](O)CO[P](O)(=O )O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H ]5O)n6cnc7c(N)ncnc67)c2cc1C; Cc1cc2c(cc1 C)N(C3=NC(=O)NC(=O)C3N2CCc4ccccc4)CC(C(C (COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c 6ncnc7N)O)O)O)O)O; c14cc(c(cc1N(CCc2cccc c2)C3C(NC(N=C3N4CC(O)C(C(O)COP(O)(=O)OP( =O)(O)OCC7C(C(C(n6cnc5c(ncnc56)N)O7)O)O) O)=O)=O)C)C; Cc1cc2c(cc1C)N(C3=NC(=O)NC( =O)[C@@H]3N2CCc4ccccc4)C[C@H]([C@H]([C@@ H](COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@ H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)O)O; C c1cc2N(CCc3ccccc3)[CH]4C(=O)NC(=O)N=C4N( C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O )(=O)OC[CH]5O[CH]([CH](O)[CH]5O)n6cnc7c( N)ncnc67)c2cc1C |
[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4R)-5-[(4aR)-7,8-dimethyl-2,4-dioxo-5-(2-phenylethyl)-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) |
| 31488 | KXN CHEMBL311498 DB14086 ZINC000000119983 |
7 | C15 H14 O6 | InChI=1S/C15H14O6/c16-8-4 -11(18)9-6-13(20)15(21-14 (9)5-8)7-1-2-10(17)12(19) 3-7/h1-5,13,15-20H,6H2/t1 3-,15+/m0/s1; PFTAWBLQPZVEMU-DZGCQCFKSA-N |
c1cc(c(cc1C2C(Cc3c(cc(cc3O2)O)O)O)O)O; c 1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O) O)O)O; Oc1ccc(cc1O)C3Oc2cc(O)cc(O)c2CC3O ; O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O) c(O)c3; O[CH]1Cc2c(O)cc(O)cc2O[CH]1c3ccc (O)c(O)c3 |
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol |
| 31489 | KXO CHEMBL1233897 ZINC000058649826 |
2 | C19 H19 F4 N3 O | InChI=1S/C19H19F4N3O/c20- 15-3-1-2-13(10-15)17-5-4- 14(11-24-17)18(27)25-16-6 -8-26(9-7-16)12-19(21,22) 23/h1-5,10-11,16H,6-9,12H 2,(H,25,27); LPUCBGGXXIUBAZ-UHFFFAOYSA-N |
c1cc(cc(c1)F)c2ccc(cn2)C(=O)NC3CCN(CC3)C C(F)(F)F; Fc1cccc(c1)c2ccc(cn2)C(=O)NC3C CN(CC3)CC(F)(F)F |
6-(3-fluorophenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide |
| 31490 | KXP | 15 | C47 H85 O19 P3 | InChI=1S/C47H85O19P3/c1-3 -5-7-9-11-13-15-17-19-20- 22-24-26-28-30-32-34-36-4 1(49)63-39(37-61-40(48)35 -33-31-29-27-25-23-21-18- 16-14-12-10-8-6-4-2)38-62 -69(59,60)66-45-42(50)43( 51)46(64-67(53,54)55)47(4 4(45)52)65-68(56,57)58/h1 1,13,17,19,22,24,28,30,39 ,42-47,50-52H,3-10,12,14- 16,18,20-21,23,25-27,29,3 1-38H2,1-2H3,(H,59,60)(H2 ,53,54,55)(H2,56,57,58)/t 39-,42+,43-,44-,45+,46+,4 7+/m0/s1; CNWINRVXAYPOMW-AUBJPSKUSA-N |
CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O )O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[ CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCC=CCC=C CC=CCC=CCCCCC; CCCCCCCCCCCCCCCCCC(=O)OC[ C@@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H]( O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O )[C@H]1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC; CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C (C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC( =O)CCCC=CCC=CCC=CCC=CCCCCC; C(OC(CCCCCCC CCCCCCCCCC)=O)C(COP(=O)(O)OC1C(O)C(C(C(C 1O)OP(O)(O)=O)OP(O)(O)=O)O)OC(=O)CCC\C=C \C\C=C\C\C=C\C\C=C\CCCCC; CCCCCCCCCCCCCC CCCC(=O)OC[C@@H](COP(=O)(O)O[C@@H]1[C@@H ]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O )OP(=O)(O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=C CCCCC |
(2S)-1-{[(R)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl icosa-5,8,11,14-tetraenoate |
| 31491 | KXQ CHEMBL2018159 ZINC000000158095 |
2 | C9 H7 N O2 | InChI=1S/C9H7NO2/c11-9(12 )7-3-1-2-6-4-5-10-8(6)7/h 1-5,10H,(H,11,12); IPDOBVFESNNYEE-UHFFFAOYSA-N |
OC(=O)c1cccc2cc[nH]c12; c1cc2cc[nH]c2c(c 1)C(=O)O |
1~{H}-indole-7-carboxylic acid |
| 31492 | KXR | 1 | C15 H13 F N4 O3 | InChI=1S/C15H13FN4O3/c16- 10-2-11(4-12(3-10)23-15-5 -14(22)20-15)19-13(21)1-9 -6-17-8-18-7-9/h2-4,6-8,1 5H,1,5H2,(H,19,21)(H,20,2 2)/t15-/m0/s1; SFHHIQYDZORTHQ-HNNXBMFYSA-N |
Fc1cc(NC(=O)Cc2cncnc2)cc(O[CH]3CC(=O)N3) c1; Fc1cc(cc(OC2CC(=O)N2)c1)NC(=O)Cc1cnc nc1; c1c(cc(cc1OC2CC(=O)N2)F)NC(=O)Cc3cn cnc3; c1c(cc(cc1O[C@H]2CC(=O)N2)F)NC(=O) Cc3cncnc3; Fc1cc(NC(=O)Cc2cncnc2)cc(O[C@ H]3CC(=O)N3)c1 |
N-(3-fluoro-5-{[(2S)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide |
| 31493 | KXS CHEMBL2441929 DB19202 ZINC000034499085 |
4 | C18 H27 N O2 | InChI=1S/C18H27NO2/c1-12( 2)16-10-5-13(3)11-17(16)1 8(20)19-14-6-8-15(21-4)9- 7-14/h6-9,12-13,16-17H,5, 10-11H2,1-4H3,(H,19,20)/t 13-,16+,17-/m1/s1; HNSGVPAAXJJOPQ-XOKHGSTOSA-N |
COc1ccc(NC(=O)[CH]2C[CH](C)CC[CH]2C(C)C) cc1; c1c(ccc(c1)OC)NC(C2C(CCC(C)C2)C(C)C )=O; COc1ccc(NC(=O)[C@@H]2C[C@H](C)CC[C@ H]2C(C)C)cc1; C[C@@H]1CC[C@H]([C@@H](C1) C(=O)Nc2ccc(cc2)OC)C(C)C; CC1CCC(C(C1)C( =O)Nc2ccc(cc2)OC)C(C)C |
(1R,2S,5R)-N-(4-methoxyphenyl)-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxamide |
| 31494 | KXT CHEMBL4456676 |
1 | C19 H14 N2 | InChI=1S/C19H14N2/c1-3-7- 15(8-4-1)17-11-12-19-20-1 8(14-21(19)13-17)16-9-5-2 -6-10-16/h1-14H; LETMYYZWCFHZLY-UHFFFAOYSA-N |
c1ccc(cc1)c2ccc3nc(cn3c2)c4ccccc4 | 2,6-diphenylimidazo[1,2-a]pyridine |
| 31495 | KXU ZINC000263620428 |
4 | C18 H19 N5 O2 S | InChI=1S/C18H19N5O2S/c1-1 1-7-14(4-5-19-11)9-20-17( 24)16-8-15(25-23-16)10-26 -18-21-12(2)6-13(3)22-18/ h4-8H,9-10H2,1-3H3,(H,20, 24); FPLTYHWZNYWMJS-UHFFFAOYSA-N |
Cc1cc(nc(n1)SCc2cc(no2)C(=O)NCc3ccnc(c3) C)C; O=C(c1noc(c1)CSc2nc(cc(n2)C)C)NCc3c cnc(c3)C; Cc1cc(CNC(=O)c2cc(CSc3nc(C)cc( C)n3)on2)ccn1 |
5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-N-[(2-methylpyridin-4-yl)methyl]-1,2-oxazole-3-carboxamide |
| 31496 | KXV | 0 | C15 H17 N3 O5 S | InChI=1S/C15H17N3O5S/c1-2 3-12-5-8(2-3-11(12)19)4-1 0-15(22)18(6-13(20)21)14( 17-10)9(16)7-24/h2-5,9,19 ,24H,6-7,16H2,1H3,(H,20,2 1)/b10-4-/t9-/m0/s1; FYVOFWNKVHJCRZ-SGRPLGENSA-N |
COc1cc(ccc1O)C=C2C(=O)N(C(=N2)C(CS)N)CC( =O)O; COc1cc(ccc1O)/C=C\2/C(=O)N(C(=N2)[ C@H](CS)N)CC(=O)O; NC(CS)C=1N(CC(=O)O)C( =O)C(N=1)=[C@H]c2ccc(c(c2)OC)O; COc1cc(c cc1O)C=C2N=C([CH](N)CS)N(CC(O)=O)C2=O; C Oc1cc(ccc1O)\C=C2/N=C([C@@H](N)CS)N(CC(O )=O)C2=O |
{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}ac etic acid; CHROMOPHORE (CYS-TYR-GLY)-3-OMeY |
| 31497 | KXW | 8 | C22 H31 N9 O5 | InChI=1S/C22H31N9O5/c23-1 3(22(34)35)5-9-30(8-3-7-2 6-15-4-1-2-6-25-15)10-14- 17(32)18(33)21(36-14)31-1 2-29-16-19(24)27-11-28-20 (16)31/h1-2,4,6,11-14,17- 18,21,32-33H,3,5,7-10,23H 2,(H,25,26)(H,34,35)(H2,2 4,27,28)/t13-,14+,17+,18+ ,21+/m0/s1; BVWHRNNLXISVCS-YWYKXHLWSA-N |
N[CH](CCN(CCCNc1ccccn1)C[CH]2O[CH]([CH]( O)[CH]2O)n3cnc4c(N)ncnc34)C(O)=O; c1ccnc (c1)NCCCN(CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc 4c3ncnc4N)O)O; c1ccnc(c1)NCCCN(CC[C@@H]( C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n 3cnc4c3ncnc4N)O)O; N[C@@H](CCN(CCCNc1ccc cn1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc 4c(N)ncnc34)C(O)=O |
(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-(pyridin-2-ylamino)propyl]amino]-2-azanyl-butanoic acid |
| 31498 | KXX CHEMBL8597 ZINC000169289416 |
6 | C43 H69 N O12 | InChI=1S/C43H69NO12/c1-10 -30-18-24(2)17-25(3)19-36 (53-8)39-37(54-9)21-27(5) 43(51,56-39)40(48)41(49)4 4-16-12-11-13-31(44)42(50 )55-38(28(6)33(46)23-34(3 0)47)26(4)20-29-14-15-32( 45)35(22-29)52-7/h18,20,2 5,27-33,35-39,45-46,51H,1 0-17,19,21-23H2,1-9H3/b24 -18+,26-20+/t25-,27+,28+, 29-,30+,31-,32+,33-,35+,3 6-,37-,38+,39+,43+/m0/s1; ZDQSOHOQTUFQEM-NURRSENYSA-N |
CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H ]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O) N3CCCC[C@H]3C(=O)O[C@@H]([C@H](C)[C@@H]( O)CC1=O)\C(C)=C\[C@@H]4CC[C@@H](O)[C@@H] (C4)OC; CC[C@@H]1/C=C(/C[C@@H](C[C@@H]([ C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N 3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1 =O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC )O)/C)O)C)OC)OC)C)\C; OC1CCC(CC1OC)\C=C( /C)C1OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(C(C C(C)CC(C)=CC(CC)C(=O)CC(O)C1C)OC)C(CC2C) OC; CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O )N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC (C(C4)OC)O)C)O)C)OC)OC)C)C; CC[CH]1C=C(C )C[CH](C)C[CH](OC)[CH]2O[C](O)([CH](C)C[ CH]2OC)C(=O)C(=O)N3CCCC[CH]3C(=O)O[CH]([ CH](C)[CH](O)CC1=O)C(C)=C[CH]4CC[CH](O)[ CH](C4)OC |
(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,22R,26aS)-8-ethyl-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone |
| 31499 | KXY | 1 | C37 H37 F2 N7 O2 S | InChI=1S/C37H37F2N7O2S/c1 -23-27(7-6-24-2-4-25(5-3- 24)19-44-15-9-26(21-47)10 -16-44)18-28(34(38)39)29- 20-46(43-31(23)29)33(35(4 8)42-36-40-14-17-49-36)32 -30-8-11-37(12-13-37)45(3 0)22-41-32/h2-5,14,17-18, 20,22,26,33-34,47H,8-13,1 5-16,19,21H2,1H3,(H,40,42 ,48)/t33-/m1/s1; XGCQKFFIRIFVIZ-MGBGTMOVSA-N |
Cc1c(cc(c2c1nn(c2)C(c3c4n(cn3)C5(CC4)CC5 )C(=O)Nc6nccs6)C(F)F)C#Cc7ccc(cc7)CN8CCC (CC8)CO; Cc1c(cc(c2c1nn(c2)[C@H](c3c4n(c n3)C5(CC4)CC5)C(=O)Nc6nccs6)C(F)F)C#Cc7c cc(cc7)CN8CCC(CC8)CO; Cc1c(cc(C(F)F)c2cn (nc12)[CH](C(=O)Nc3sccn3)c4ncn5c4CCC56CC 6)C#Cc7ccc(CN8CCC(CO)CC8)cc7; Cc1c(cc(C( F)F)c2cn(nc12)[C@@H](C(=O)Nc3sccn3)c4ncn 5c4CCC56CC6)C#Cc7ccc(CN8CCC(CO)CC8)cc7 |
(2R)-2-[4-[bis(fluoranyl)methyl]-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methyl-indazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-(1,3-thiazol-2-yl)ethanamide |
| 31500 | KXZ CHEMBL4104331 |
1 | C19 H21 Cl N2 O3 | InChI=1S/C19H21ClN2O3/c20 -17-11-14(7-8-16(17)15-5- 2-1-3-6-15)13-21-9-4-10-2 2-18(23)12-19(24)25/h1-3, 5-8,11,21H,4,9-10,12-13H2 ,(H,22,23)(H,24,25); LNPJVQJSMPETNE-UHFFFAOYSA-N |
c1ccc(cc1)c2ccc(cc2Cl)CNCCCNC(=O)CC(=O)O ; OC(=O)CC(=O)NCCCNCc1ccc(c(Cl)c1)c2cccc c2 |
3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoic acid |
| 31501 | KY0 | 1 | C16 H15 Cl N2 O | InChI=1S/C16H15ClN2O/c1-1 1-5-8-18-10-14(11)19-15(2 0)16(6-7-16)12-3-2-4-13(1 7)9-12/h2-5,8-10H,6-7H2,1 H3,(H,19,20); AIYYCYBWGZIFKY-UHFFFAOYSA-N |
Cc1ccncc1NC(=O)C2(CC2)c3cccc(c3)Cl; Cc1c cncc1NC(=O)C2(CC2)c3cccc(Cl)c3; O=C(Nc1c nccc1C)C1(CC1)c1cccc(Cl)c1 |
1-(3-chlorophenyl)-N-(4-methylpyridin-3-yl)cyclopropane-1-carboxamide |
| 31502 | KY1 CHEMBL1233898 DB08060 ZINC000013356580 |
8 | C10 H11 N O3 | InChI=1S/C10H11NO3/c11-8- 4-2-1-3-7(8)9(12)5-6-10(1 3)14/h1-4H,5-6,11H2,(H,13 ,14); BIASMBPERGWEBX-UHFFFAOYSA-N |
c1ccc(c(c1)C(=O)CCC(=O)O)N; Nc1ccccc1C(= O)CCC(O)=O; O=C(c1ccccc1N)CCC(=O)O |
4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID |
| 31503 | KY2 CHEMBL5613163 |
4 | C17 H30 N10 O3 | InChI=1S/C17H30N10O3/c18- 3-1-5-26(6-2-4-22-17(20)2 1)7-10-12(28)13(29)16(30- 10)27-9-25-11-14(19)23-8- 24-15(11)27/h8-10,12-13,1 6,28-29H,1-7,18H2,(H2,19, 23,24)(H4,20,21,22)/t10-, 12-,13-,16-/m1/s1; ALBPVVFHRWZNEG-XNIJJKJLSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCCN)CCC NC(=N)N)O)O)N; NCCCN(CCCNC(N)=N)C[C@H]1O [C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; NCCCN(CCCNC(N)=N)C[CH]1O[CH]([CH](O)[CH ]1O)n2cnc3c(N)ncnc23; [H]/N=C(\N)/NCCCN( CCCN)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc 3c2ncnc3N)O)O |
1-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azanylpropyl)amino]propyl]guanidine |
| 31504 | KY3 | 1 | C13 H18 O4 S | InChI=1S/C13H18O4S/c1-16- 10-7-11(17-2)9(13(14)15)6 -8(10)12-4-3-5-18-12/h3-5 ,8-11H,6-7H2,1-2H3,(H,14, 15)/t8-,9+,10+,11+/m1/s1; RFIIEINMNPNZEZ-RCWTZXSCSA-N |
CO[CH]1C[CH](OC)[CH](C[CH]1C(O)=O)c2sccc 2; CO[C@H]1C[C@@H]([C@H](C[C@H]1c2cccs2) C(=O)O)OC; CO[C@H]1C[C@H](OC)[C@@H](C[C@ @H]1C(O)=O)c2sccc2; COC1CC(C(CC1c2cccs2) C(=O)O)OC |
(1S,2S,4S,5R)-2,4-dimethoxy-5-thiophen-2-yl-cyclohexane-1-carboxylic acid |
| 31505 | KY4 | 0 | C14 H13 F2 N3 O4 S | InChI=1S/C14H13F2N3O4S/c1 5-11-6(1-2-9(20)12(11)16) 3-8-14(23)19(4-10(21)22)1 3(18-8)7(17)5-24/h1-3,7,2 0,24H,4-5,17H2,(H,21,22)/ b8-3-/t7-/m0/s1; AYDHXKGHIMQYFI-UGWYQVJNSA-N |
c1cc(c(c(c1/C=C\2/C(=O)N(C(=N2)[C@H](CS) N)CC(=O)O)F)F)O; c1cc(c(c(c1C=C2C(=O)N(C (=N2)C(CS)N)CC(=O)O)F)F)O; N[CH](CS)C1=N C(=Cc2ccc(O)c(F)c2F)C(=O)N1CC(O)=O; N[C@ @H](CS)C1=N\C(=C/c2ccc(O)c(F)c2F)C(=O)N1 CC(O)=O; NC(CS)C1=N/C(C(N1CC(O)=O)=O)=C\ c2c(F)c(F)c(cc2)O |
{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(2,3-difluoro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid; CHROMOPHORE (CYS-TYR-GLY)-2,3-F |
| 31506 | KY5 CHEMBL5613658 |
4 | C21 H31 N9 O3 | InChI=1S/C21H31N9O3/c22-6 -3-9-29(10-4-8-25-15-5-1- 2-7-24-15)11-14-17(31)18( 32)21(33-14)30-13-28-16-1 9(23)26-12-27-20(16)30/h1 -2,5,7,12-14,17-18,21,31- 32H,3-4,6,8-11,22H2,(H,24 ,25)(H2,23,26,27)/t14-,17 -,18-,21-/m1/s1; YWUJVBSQHYBLFQ-HAXDFEGKSA-N |
NCCCN(CCCNc1ccccn1)C[C@H]2O[C@H]([C@H](O )[C@@H]2O)n3cnc4c(N)ncnc34; NCCCN(CCCNc1 ccccn1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c (N)ncnc34; c1ccnc(c1)NCCCN(CCCN)CC2C(C(C (O2)n3cnc4c3ncnc4N)O)O; c1ccnc(c1)NCCCN( CCCN)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc 4c3ncnc4N)O)O |
(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-azanylpropyl-[3-(pyridin-2-ylamino)propyl]amino]methyl]oxolane-3,4-diol |
| 31507 | KY6 | 3 | C21 H17 N3 O S | InChI=1S/C21H17N3OS/c1-24 (8-9-25)19-7-6-17-10-20(2 6-21(17)12-19)11-18(14-23 )16-4-2-15(13-22)3-5-16/h 2-7,10-12,25H,8-9H2,1H3/b 18-11+; WXTHEUULEXARCU-WOJGMQOQSA-N |
CN(CCO)c1ccc2cc(sc2c1)/C=C(\C#N)/c3ccc(c c3)C#N; OCCN(C)c1ccc2cc(\C=C(/C#N)c3ccc( C#N)cc3)sc2c1; CN(CCO)c1ccc2cc(sc2c1)\C= C(/C#N)c3ccc(cc3)C#N; CN(CCO)c1ccc2cc(sc 2c1)C=C(C#N)c3ccc(cc3)C#N |
4-[(Z)-1-cyano-2-{6-[(2-hydroxyethyl)(methyl)amino]-1-benzothiophen-2-yl}ethenyl]benzonitrile |
| 31508 | KY7 | 0 | C14 H14 N4 O6 S | InChI=1S/C14H14N4O6S/c15- 8(6-25)13-16-9(14(22)17(1 3)5-12(20)21)3-7-1-2-11(1 9)10(4-7)18(23)24/h1-4,8, 19,25H,5-6,15H2,(H,20,21) /b9-3-/t8-/m1/s1; KQMHCDZTMFZTFX-MMEMACFNSA-N |
N[CH](CS)C1=NC(=Cc2ccc(O)c(c2)[N+]([O-]) =O)C(=O)N1CC(O)=O; c1cc(c(cc1/C=C\2/C(=O )N(C(=N2)[C@@H](CS)N)CC(=O)O)[N+](=O)[O- ])O; N[C@H](CS)C1=N\C(=C/c2ccc(O)c(c2)[N +]([O-])=O)C(=O)N1CC(O)=O; NC(CS)C1=N/C( C(N1CC(=O)O)=O)=C\c2cc(c(cc2)O)[N+](=O)[ O-]; c1cc(c(cc1C=C2C(=O)N(C(=N2)C(CS)N)C C(=O)O)[N+](=O)[O-])O |
{(4Z)-2-[(1S)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-nitrophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid; CHROMOPHORE (CYS-TYR-GLY)-3-NO2 |
| 31509 | KY8 CHEMBL5612328 |
4 | C20 H30 N10 O3 | InChI=1S/C20H30N10O3/c21- 4-1-8-29(9-3-7-25-20-23-5 -2-6-24-20)10-13-15(31)16 (32)19(33-13)30-12-28-14- 17(22)26-11-27-18(14)30/h 2,5-6,11-13,15-16,19,31-3 2H,1,3-4,7-10,21H2,(H2,22 ,26,27)(H,23,24,25)/t13-, 15-,16-,19-/m1/s1; WJNNCQSJBOESHI-NVQRDWNXSA-N |
c1cnc(nc1)NCCCN(CCCN)C[C@@H]2[C@H]([C@H] ([C@@H](O2)n3cnc4c3ncnc4N)O)O; NCCCN(CCC Nc1ncccn1)C[CH]2O[CH]([CH](O)[CH]2O)n3cn c4c(N)ncnc34; NCCCN(CCCNc1ncccn1)C[C@H]2 O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34 ; c1cnc(nc1)NCCCN(CCCN)CC2C(C(C(O2)n3cnc 4c3ncnc4N)O)O |
(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-azanylpropyl-[3-(pyrimidin-2-ylamino)propyl]amino]methyl]oxolane-3,4-diol |
| 31510 | KY9 | 3 | C35 H33 F3 N6 O3 S | InChI=1S/C35H33F3N6O3S/c3 6-35(37,38)28-17-25(8-5-2 2-3-6-23(7-4-22)18-42-13- 9-24(20-45)10-14-42)16-26 -27(28)19-44(33(26)47)31( 32(46)41-34-39-11-15-48-3 4)30-29-2-1-12-43(29)21-4 0-30/h3-4,6-7,11,15-17,21 ,24,31,45H,1-2,9-10,12-14 ,18-20H2,(H,39,41,46)/t31 -/m1/s1; PPUARJAODGRSLP-WJOKGBTCSA-N |
c1cc(ccc1CN2CCC(CC2)CO)C#Cc3cc4c(c(c3)C( F)(F)F)CN(C4=O)[C@H](c5c6n(cn5)CCC6)C(=O )Nc7nccs7; OCC1CCN(CC1)Cc2ccc(cc2)C#Cc3c c4C(=O)N(Cc4c(c3)C(F)(F)F)[C@@H](C(=O)Nc 5sccn5)c6ncn7CCCc67; c1cc(ccc1CN2CCC(CC2 )CO)C#Cc3cc4c(c(c3)C(F)(F)F)CN(C4=O)C(c5 c6n(cn5)CCC6)C(=O)Nc7nccs7; OCC1CCN(CC1) Cc2ccc(cc2)C#Cc3cc4C(=O)N(Cc4c(c3)C(F)(F )F)[CH](C(=O)Nc5sccn5)c6ncn7CCCc67 |
(2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxidanylidene-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)ethanamide |
| 31511 | KYA CHEMBL299155 DB11937 ZINC000008584773 |
7 | C10 H7 N O3 | InChI=1S/C10H7NO3/c12-9-5 -8(10(13)14)11-7-4-2-1-3- 6(7)9/h1-5H,(H,11,12)(H,1 3,14); HCZHHEIFKROPDY-UHFFFAOYSA-N |
OC(=O)c1cc(O)c2ccccc2n1; O=C(O)c1nc2cccc c2c(O)c1; c1ccc2c(c1)c(cc(n2)C(=O)O)O |
4-hydroxyquinoline-2-carboxylic acid; Kynurenic acid |
| 31512 | KYB CHEMBL5613822 |
4 | C19 H34 N10 O3 | InChI=1S/C19H34N10O3/c20- 5-4-8-28(7-3-1-2-6-24-19( 22)23)9-12-14(30)15(31)18 (32-12)29-11-27-13-16(21) 25-10-26-17(13)29/h10-12, 14-15,18,30-31H,1-9,20H2, (H2,21,25,26)(H4,22,23,24 )/t12-,14-,15-,18-/m1/s1; DDMCCWMSVOANNB-SCFUHWHPSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCCCCNC( =N)N)CCCN)O)O)N; NCCCN(CCCCCNC(N)=N)C[C@ H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncn c23; [H]/N=C(/N)\NCCCCCN(CCCN)C[C@@H]1[C @H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O; NCCCN(CCCCCNC(N)=N)C[CH]1O[CH]([CH](O)[C H]1O)n2cnc3c(N)ncnc23 |
1-[5-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azanylpropyl)amino]pentyl]guanidine |
| 31513 | KYC | 1 | C16 H18 Cl N3 O | InChI=1S/C16H18ClN3O/c1-1 1-7-8-18-10-14(11)19-16(2 1)15(20(2)3)12-5-4-6-13(1 7)9-12/h4-10,15H,1-3H3,(H ,19,21)/t15-/m0/s1; XRWOUNDNLXZKFZ-HNNXBMFYSA-N |
Cc1ccncc1NC(=O)[C@H](c2cccc(c2)Cl)N(C)C; Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)N(C)C; O= C(Nc1cnccc1C)C(c1cccc(Cl)c1)N(C)C; CN(C) [CH](C(=O)Nc1cnccc1C)c2cccc(Cl)c2; CN(C) [C@H](C(=O)Nc1cnccc1C)c2cccc(Cl)c2 |
(2S)-2-(3-chlorophenyl)-2-(dimethylamino)-N-(4-methylpyridin-3-yl)acetamide |
| 31514 | KYD ZINC000000158520 |
4 | C6 H8 N2 O2 | InChI=1S/C6H8N2O2/c1-3-5( 6(9)10)4(2)8-7-3/h1-2H3,( H,7,8)(H,9,10); IOOWDXMXZBYKLR-UHFFFAOYSA-N |
Cc1c(c(n[nH]1)C)C(=O)O; Cc1[nH]nc(C)c1C( O)=O |
3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID |
| 31515 | KYE CHEMBL1199038 ZINC000049070963 |
4 | C20 H34 N10 O5 | InChI=1S/C20H34N10O5/c21- 11(19(33)34)4-7-29(6-3-1- 2-5-25-20(23)24)8-12-14(3 1)15(32)18(35-12)30-10-28 -13-16(22)26-9-27-17(13)3 0/h9-12,14-15,18,31-32H,1 -8,21H2,(H,33,34)(H2,22,2 6,27)(H4,23,24,25)/t11-,1 2+,14+,15+,18+/m0/s1; GXIQEXLEUJCLEV-URQYDQELSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCCCCNC( =N)N)CCC(C(=O)O)N)O)O)N; N[C@@H](CCN(CCC CCNC(N)=N)C[C@H]1O[C@H]([C@H](O)[C@@H]1O )n2cnc3c(N)ncnc23)C(O)=O; [H]/N=C(/N)\NC CCCCN(CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C @H]([C@@H](O1)n2cnc3c2ncnc3N)O)O; N[CH]( CCN(CCCCCNC(N)=N)C[CH]1O[CH]([CH](O)[CH] 1O)n2cnc3c(N)ncnc23)C(O)=O |
(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(5-carbamimidamidopentyl)amino]-2-azanyl-butanoic acid |
| 31516 | KYF CHEMBL4297611 DB14966 ZINC000202143443 |
2 | C20 H24 F N3 O2 S | InChI=1S/C20H24FN3O2S/c1- 20(2,17-12-27-18(22-17)14 -3-5-15(21)6-4-14)23-19(2 5)26-16-11-24-9-7-13(16)8 -10-24/h3-6,12-13,16H,7-1 1H2,1-2H3,(H,23,25)/t16-/ m1/s1; YFHRCLAKZBDRHN-MRXNPFEDSA-N |
CC(C)(c1csc(n1)c2ccc(cc2)F)NC(=O)OC3CN4C CC3CC4; CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c 3csc(n3)c4ccc(F)cc4; CC(C)(c1csc(n1)c2cc c(cc2)F)NC(=O)O[C@@H]3CN4CCC3CC4; O=C(OC 1CN2CCC1CC2)NC(C)(C)c1csc(n1)c1ccc(F)cc1 ; CC(C)(NC(=O)O[CH]1CN2CCC1CC2)c3csc(n3) c4ccc(F)cc4 |
(1R,3S,4R)-1-azabicyclo[2.2.2]octan-3-yl {2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl}carbamate |
| 31517 | KYG ZINC000031394708 |
1 | C9 H21 O17 P3 | InChI=1S/C9H21O17P3/c10-1 -3(11)2-23-29(21,22)26-7- 4(12)5(13)8(24-27(15,16)1 7)9(6(7)14)25-28(18,19)20 /h3-14H,1-2H2,(H,21,22)(H 2,15,16,17)(H2,18,19,20)/ t3-,4+,5-,6-,7+,8+,9+/m0/ s1; VQSJAWPFQCXIOB-BYMOGYCESA-N |
C(C(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O) OP(=O)(O)O)O)O)O)O; OC[C@H](O)CO[P](O)(= O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O) (O)=O)[C@H](O[P](O)(O)=O)[C@H]1O; C([C@@ H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H] ([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O) O)O)O; OP(OCC(CO)O)(=O)OC1C(O)C(C(C(C1O) O)OP(O)(O)=O)OP(=O)(O)O; OC[CH](O)CO[P]( O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O )=O)[CH](O[P](O)(O)=O)[CH]1O |
(1R,2R,3S,4R,5R,6S)-4-{[(S)-[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl]oxy}-3,5,6-trihydroxycyclohexane-1,2-diyl bis[dihydrogen (phosphate)] |
| 31518 | KYH CHEMBL5613835 |
4 | C18 H32 N10 O3 | InChI=1S/C18H32N10O3/c19- 4-3-7-27(6-2-1-5-23-18(21 )22)8-11-13(29)14(30)17(3 1-11)28-10-26-12-15(20)24 -9-25-16(12)28/h9-11,13-1 4,17,29-30H,1-8,19H2,(H2, 20,24,25)(H4,21,22,23)/t1 1-,13-,14-,17-/m1/s1; BKVNLNYAEXQZIR-LSCFUAHRSA-N |
[H]/N=C(\N)/NCCCCN(CCCN)C[C@@H]1[C@H]([C @H]([C@@H](O1)n2cnc3c2ncnc3N)O)O; NCCCN( CCCCNC(N)=N)C[CH]1O[CH]([CH](O)[CH]1O)n2 cnc3c(N)ncnc23; c1nc(c2c(n1)n(cn2)C3C(C( C(O3)CN(CCCCNC(=N)N)CCCN)O)O)N; NCCCN(CC CCNC(N)=N)C[C@H]1O[C@H]([C@H](O)[C@@H]1O )n2cnc3c(N)ncnc23 |
1-[4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azanylpropyl)amino]butyl]guanidine |
| 31519 | KYI ZINC000067743651 |
2 | C16 H12 N2 O2 | InChI=1S/C16H12N2O2/c19-1 5-14(10-17-16(20)18-15)13 -9-5-4-8-12(13)11-6-2-1-3 -7-11/h1-10H,(H2,17,18,19 ,20); KRZFUPKUAGIREV-UHFFFAOYSA-N |
O=C1NC=C(C(=O)N1)c2ccccc2c3ccccc3; c1ccc (cc1)c2ccccc2C3=CNC(=O)NC3=O |
5-(2-phenylphenyl)-1H-pyrimidine-2,4-dione |
| 31520 | KYJ CHEMBL4515830 |
1 | C26 H20 N4 O4 | InChI=1S/C26H20N4O4/c27-2 5(32)18-5-3-4-17-23(31)21 (34-24(17)18)14-15-8-10-1 6(11-9-15)26(33)28-13-12- 22-29-19-6-1-2-7-20(19)30 -22/h1-11,14H,12-13H2,(H2 ,27,32)(H,28,33)(H,29,30) /b21-14-; UNPLREWLHBUEMG-STZFKDTASA-N |
NC(=O)c1cccc2C(=O)C(Oc12)=Cc3ccc(cc3)C(= O)NCCc4[nH]c5ccccc5n4; c1ccc2c(c1)[nH]c( n2)CCNC(=O)c3ccc(cc3)C=C4C(=O)c5cccc(c5O 4)C(=O)N; c1ccc2c(c1)[nH]c(n2)CCNC(=O)c3 ccc(cc3)/C=C\4/C(=O)c5cccc(c5O4)C(=O)N; NC(=O)c1cccc2C(=O)/C(Oc12)=C/c3ccc(cc3)C (=O)NCCc4[nH]c5ccccc5n4; NC(=O)c1cccc2c1 OC(C2=O)=[C@H]c5ccc(C(=O)NCCc4nc3c(cccc3 )n4)cc5 |
(2Z)-2-[(4-{[2-(1H-benzimidazol-2-yl)ethyl]carbamoyl}phenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide |
| 31521 | KYK CHEMBL4755577 |
1 | C18 H23 N5 O9 P2 | InChI=1S/C18H23N5O9P2/c24 -14-12(7-31-34(29,30)10-3 3(26,27)28)32-18(15(14)25 )23-9-22-13-16(20-8-21-17 (13)23)19-6-11-4-2-1-3-5- 11/h1-5,8-9,12,14-15,18,2 4-25H,6-7,10H2,(H,29,30)( H,19,20,21)(H2,26,27,28)/ t12-,14-,15-,18-/m1/s1; DMBYYIJBPDWQFF-SCFUHWHPSA-N |
c1ccc(cc1)CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H ]([C@@H]([C@H](O4)COP(=O)(CP(=O)(O)O)O)O )O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P] (O)(=O)C[P](O)(O)=O)n2cnc3c(NCc4ccccc4)n cnc23; c1ccc(cc1)CNc2c3c(ncn2)n(cn3)C4C( C(C(O4)COP(=O)(CP(=O)(O)O)O)O)O; O[CH]1[ CH](O)[CH](O[CH]1CO[P](O)(=O)C[P](O)(O)= O)n2cnc3c(NCc4ccccc4)ncnc23 |
N6-benzyl-(alpha,beta)-methylene-ADP |
| 31522 | KYL CHEMBL501861 ZINC000042805235 |
3 | C39 H46 N2 O6 | InChI=1S/C39H46N2O6/c1-40 -16-14-27-21-35(43-4)37(4 5-6)23-30(27)32(40)18-25- 8-11-29(12-9-25)47-39-20- 26(10-13-34(39)42-3)19-33 -31-24-38(46-7)36(44-5)22 -28(31)15-17-41(33)2/h8-1 3,20-24,32-33H,14-19H2,1- 7H3/t32-,33-/m1/s1; UHYCXSGUNAWVBW-CZNDPXEESA-N |
CN1CCc2cc(c(cc2[C@H]1Cc3ccc(cc3)Oc4cc(cc c4OC)C[C@@H]5c6cc(c(cc6CCN5C)OC)OC)OC)OC ; CN1CCc2cc(c(cc2C1Cc3ccc(cc3)Oc4cc(ccc4 OC)CC5c6cc(c(cc6CCN5C)OC)OC)OC)OC; COc1c cc(C[C@H]2N(C)CCc3cc(OC)c(OC)cc23)cc1Oc4 ccc(C[C@H]5N(C)CCc6cc(OC)c(OC)cc56)cc4; COc1ccc(C[CH]2N(C)CCc3cc(OC)c(OC)cc23)cc 1Oc4ccc(C[CH]5N(C)CCc6cc(OC)c(OC)cc56)cc 4 |
(1~{R})-1-[[4-[5-[[(1~{R})-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]methyl]-2-methoxy-phenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{H}-isoquinoline |
| 31523 | KYM CHEMBL4575227 |
1 | C25 H21 N5 O4 | InChI=1S/C25H21N5O4/c26-2 3(32)18-3-1-2-17-21(31)19 (34-22(17)18)12-14-4-6-16 (7-5-14)25(33)29-10-11-30 -20(13-29)27-28-24(30)15- 8-9-15/h1-7,12,15H,8-11,1 3H2,(H2,26,32)/b19-12-; JJCAYWVTBMMQMQ-UNOMPAQXSA-N |
NC(=O)c1cccc2C(=O)C(Oc12)=Cc3ccc(cc3)C(= O)N4CCn5c(C4)nnc5C6CC6; c1cc2c(c(c1)C(=O )N)O/C(=C\c3ccc(cc3)C(=O)N4CCn5c(nnc5C6C C6)C4)/C2=O; NC(=O)c1cccc2C(=O)/C(Oc12)= C/c3ccc(cc3)C(=O)N4CCn5c(C4)nnc5C6CC6; O =C(c1ccc(cc1)\C=C2/Oc3c(cccc3C2=O)C(=O)N )N6Cc5nnc(C4CC4)n5CC6; c1cc2c(c(c1)C(=O) N)OC(=Cc3ccc(cc3)C(=O)N4CCn5c(nnc5C6CC6) C4)C2=O |
(2Z)-2-{[4-(3-cyclopropyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide |
| 31524 | KYN CHEMBL498416 DB02070 ZINC000000895186 |
35 | C10 H12 N2 O3 | InChI=1S/C10H12N2O3/c11-7 -4-2-1-3-6(7)9(13)5-8(12) 10(14)15/h1-4,8H,5,11-12H 2,(H,14,15)/t8-/m0/s1; YGPSJZOEDVAXAB-QMMMGPOBSA-N |
c1ccc(c(c1)C(=O)CC(C(=O)O)N)N; N[C@@H](C C(=O)c1ccccc1N)C(O)=O; O=C(c1ccccc1N)CC( C(=O)O)N; N[CH](CC(=O)c1ccccc1N)C(O)=O; c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N |
(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid; L-KYNURENINE |
| 31525 | KYO | 1 | C51 H72 N4 O11 | InChI=1S/C51H72N4O11/c1-2 6(2)25-55-22-20-51(21-23- 55)53-38-35-36-43(58)32(8 )46-37(35)47(60)50(9,66-4 6)64-24-19-34(63-10)29(5) 45(65-49(62)33-17-12-11-1 3-18-33)31(7)42(57)30(6)4 1(56)27(3)15-14-16-28(4)4 8(61)52-40(44(36)59)39(38 )54-51/h11-13,17-18,26-31 ,34,41-42,45,53-54,56-59H ,14-16,19-25H2,1-10H3,(H, 52,61)/t27-,28+,29+,30+,3 1+,34-,41-,42+,45+,50-/m0 /s1; MCRVPMWRSBLOPF-ZGLABKAESA-N |
CO[CH]1CCO[C]2(C)Oc3c(C)c(O)c4c(O)c(NC(= O)[CH](C)CCC[CH](C)[CH](O)[CH](C)[CH](O) [CH](C)[CH](OC(=O)c5ccccc5)[CH]1C)c6NC7( CCN(CC7)CC(C)C)Nc6c4c3C2=O; Cc1c(c2c3c4c 1OC(C4=O)(OCCC(C(C(C(C(C(C(C(CCCC(C(=O)N c(c2O)c5c3NC6(N5)CCN(CC6)CC(C)C)C)C)O)C) O)C)OC(=O)c7ccccc7)C)OC)C)O; Cc1c(c2c3c4 c1O[C@@](C4=O)(OCC[C@@H]([C@H]([C@H]([C@ @H]([C@@H]([C@@H]([C@H]([C@H](CCC[C@H](C (=O)Nc(c2O)c5c3NC6(N5)CCN(CC6)CC(C)C)C)C )O)C)O)C)OC(=O)c7ccccc7)C)OC)C)O; CO[C@H ]1CCO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)[ C@H](C)CCC[C@H](C)[C@H](O)[C@@H](C)[C@@H ](O)[C@@H](C)[C@H](OC(=O)c5ccccc5)[C@@H] 1C)c6NC7(CCN(CC7)CC(C)C)Nc6c4c3C2=O; CC( C)CN1CCC2(CC1)Nc1c(N2)c2c3C(=O)C4(C)Oc3c (C)c(O)c2c(O)c1NC(=O)C(C)CCCC(C)C(O)C(C) C(O)C(C)C(OC(=O)c1ccccc1)C(C)C(OC)CCO4 |
(9S,14S,15R,16S,17R,18R,19R,20S,21S,25R)-5,6,18,20-tetrahydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-(2-methylpropyl)-10,26-dioxo-1,3,9,10-tetrahydrospiro[9,4-(epoxypentadecanoimino)furo[2',3':7,8]naphtho[1,2-d]imidazole-2,4'-piperidin]-16-yl benzoate |
| 31526 | KYP | 1 | C25 H23 N5 O4 | InChI=1S/C25H23N5O4/c26-2 3(32)19-4-1-3-18-21(31)20 (34-22(18)19)15-16-5-7-17 (8-6-16)24(33)29-11-13-30 (14-12-29)25-27-9-2-10-28 -25/h1-10,31H,11-15H2,(H2 ,26,32); IJBHYCMXWUDWRG-UHFFFAOYSA-N |
c1cc2c(c(oc2c(c1)C(=O)N)Cc3ccc(cc3)C(=O) N4CCN(CC4)c5ncccn5)O; NC(=O)c1cccc2c(O)c (Cc3ccc(cc3)C(=O)N4CCN(CC4)c5ncccn5)oc12 ; O=C(c1ccc(cc1)Cc2oc3c(cccc3c2O)C(=O)N) N4CCN(CC4)c5ncccn5 |
3-hydroxy-2-({4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}methyl)-1-benzofuran-7-carboxamide |
| 31527 | KYQ ZINC000058649887 |
0 | C9 H16 N2 O5 | InChI=1S/C9H16N2O5/c10-6( 8(13)14)3-1-2-4-11-7(5-12 )9(15)16/h6,12H,1-5,10H2, (H,13,14)(H,15,16)/b11-7+ /t6-/m0/s1; KPQVRBQSBOCTRG-BYPFVBTMSA-N |
C(CCN=C(CO)C(=O)O)CC(C(=O)O)N; C(CC/N=C( \CO)/C(=O)O)C[C@@H](C(=O)O)N; N[CH](CCCC N=C(CO)C(O)=O)C(O)=O; O=C(O)C(N)CCCC/N=C (/C(=O)O)CO; N[C@@H](CCCCN=C(CO)C(O)=O)C (O)=O |
(E)-N~6~-(1-carboxy-2-hydroxyethylidene)-L-lysine |
| 31528 | KYR CHEMBL1409169 ZINC000011617355 |
1 | C15 H12 N2 O | InChI=1S/C15H12N2O/c1-10- 6-8-11(9-7-10)14-12-4-2-3 -5-13(12)16-15(18)17-14/h 2-9H,1H3,(H,16,17,18); LPCDEMFDWKLSBL-UHFFFAOYSA-N |
Cc1ccc(cc1)C2=NC(=O)Nc3c2cccc3; Cc1ccc(c c1)C2=NC(=O)Nc3ccccc23 |
4-(4-methylphenyl)-1~{H}-quinazolin-2-one |
| 31529 | KYS | 1 | C24 H31 Cl N5 O4 Ru S2 | InChI=1S/C18H25N5O4S2.C6H 6.ClH.Ru/c19-9-10-20-29(2 6,27)13-7-5-12(6-8-13)21- 16(24)4-2-1-3-15-17-14(11 -28-15)22-18(25)23-17;1-2 -4-6-5-3-1;;/h5-8,14-15,1 7,19H,1-4,9-11H2,(H,21,24 )(H2,22,23,25);1-6H;1H;/q -2;;;+3/p-1/t14-,15-,17-; ;;/m0.../s1; SBEKQEIQNPKQAM-CRZSKOOBSA-M |
c1cc(ccc1NC(=O)CCCCC2C3C(CS2)NC(=O)N3)S( =O)(=O)N4CCN[Ru]456789([CH]1=[CH]5[CH]6= [CH]7[CH]8=[CH]91)Cl; Cl[Ru]1|2|3|4|5|6( NCCN1[S](=O)(=O)c7ccc(NC(=O)CCCC[CH]8SC[ CH]9NC(=O)N[CH]89)cc7)|C%10=C|2C|3=C|4C| 5=C|6%10; Cl[Ru]1|2|3|4|5|6(NCCN1[S](=O) (=O)c7ccc(NC(=O)CCCC[C@@H]8SC[C@@H]9NC(= O)N[C@H]89)cc7)|C%10=C|2C|3=C|4C|5=C|6%1 0; c1cc(ccc1NC(=O)CCCC[C@H]2[C@@H]3[C@H] (CS2)NC(=O)N3)S(=O)(=O)[N@@]4CCN[Ru]4567 89([CH]1=[CH]5[CH]6=[CH]7[CH]8=[CH]91)Cl |
N-(4-{[(2-AMINOETHYL)AMINO]SULFONYL}PHENYL)-5-[(3AS,4S,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANAMIDE-(1,2,3,4,5,6-ETA)-BENZENE-CHLORO-RUTHENIUM(III) |
| 31530 | KYT | 1 | C24 H39 Cl N5 O2 Ru S | InChI=1S/C14H25N5O2S.C10H 14.ClH.Ru/c15-8-5-19(6-9( 8)16)12(20)4-2-1-3-11-13- 10(7-22-11)17-14(21)18-13 ;1-8(2)10-6-4-9(3)5-7-10; ;/h8-11,13H,1-7,15-16H2,( H2,17,18,21);4-8H,1-3H3;1 H;/q;;;+2/p-1/t8-,9-,10+, 11+,13+;;;/m1.../s1; OJIBJWGHGYGDGX-SNKMZJELSA-M |
CC(C)C1|2=CC|3=C(C)C(=C1)|[Ru+]|4|2|3(|N [C@@H]5CN(C[C@H]5N|4)C(=O)CCCC[C@@H]6SC[ C@@H]7NC(=O)N[C@H]67)Cl; O=C1NC2C(SCC2N1 )CCCCC(=O)N7CC6N[Ru+]45(Cl)(C3=CC5(=CC4= C3C)C(C)C)NC6C7; CC(C)C1|2=CC|3=C(C)C(=C 1)|[Ru+]|4|2|3(|N[CH]5CN(C[CH]5N|4)C(=O) CCCC[CH]6SC[CH]7NC(=O)N[CH]67)Cl; CC1=[C H]2C=C3([Ru+]24([CH]1=C3)([NH2]C5CN(CC5[ NH2]4)C(=O)CCCCC6C7C(CS6)NC(=O)N7)Cl)C(C )C; CC1=[CH]2C=C3([Ru+]24([CH]1=C3)([NH2 ][C@@H]5CN(C[C@H]5[NH2]4)C(=O)CCCC[C@H]6 [C@@H]7[C@H](CS6)NC(=O)N7)Cl)C(C)C |
(3AS,4S,6AR)-4-(5-((3R,4R)-3,4-DIAMINOPYRROLIDIN-1-YL)-5-OXOPENTYL)TETRAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-2(3H)-ONE-P-CYMENE-CHLORO-RUTHENIUM(III) |
| 31531 | KYU | 1 | C14 H11 Cl F2 N2 O | InChI=1S/C14H11ClF2N2O/c1 -9-5-6-18-8-12(9)19-13(20 )14(16,17)10-3-2-4-11(15) 7-10/h2-8H,1H3,(H,19,20); IIKFZOGWCHXLNB-UHFFFAOYSA-N |
O=C(Nc1cnccc1C)C(F)(F)c1cccc(Cl)c1; Cc1c cncc1NC(=O)C(c2cccc(c2)Cl)(F)F; Cc1ccncc 1NC(=O)C(F)(F)c2cccc(Cl)c2 |
2-(3-chlorophenyl)-2,2-difluoro-N-(4-methylpyridin-3-yl)acetamide |
| 31532 | KYV | 1 | C28 H25 N5 O4 | InChI=1S/C28H25N5O4/c29-2 6(35)20-5-3-4-19-24(34)23 (37-25(19)20)16-17-8-10-1 8(11-9-17)27(36)32-12-14- 33(15-13-32)28-30-21-6-1- 2-7-22(21)31-28/h1-11,34H ,12-16H2,(H2,29,35)(H,30, 31); FHGOQDSWXMEGJF-UHFFFAOYSA-N |
NC(=O)c1cccc2c(O)c(Cc3ccc(cc3)C(=O)N4CCN (CC4)c5[nH]c6ccccc6n5)oc12; c1ccc2c(c1)[ nH]c(n2)N3CCN(CC3)C(=O)c4ccc(cc4)Cc5c(c6 cccc(c6o5)C(=O)N)O; N3(CCN(c1nc2c(n1)ccc c2)CC3)C(c6ccc(Cc5c(O)c4cccc(C(=O)N)c4o5 )cc6)=O |
2-({4-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]phenyl}methyl)-3-hydroxy-1-benzofuran-7-carboxamide |
| 31533 | KYW CHEMBL4452072 |
1 | C19 H24 Cl N5 O9 P2 | InChI=1S/C19H24ClN5O9P2/c 1-24(7-11-5-3-2-4-6-11)16 -13-17(23-19(20)22-16)25( 9-21-13)18-15(27)14(26)12 (34-18)8-33-36(31,32)10-3 5(28,29)30/h2-6,9,12,14-1 5,18,26-27H,7-8,10H2,1H3, (H,31,32)(H2,28,29,30)/t1 2-,14-,15-,18-/m1/s1; NRCRRUYZIFHEBT-SCFUHWHPSA-N |
CN(Cc1ccccc1)c2nc(Cl)nc3n(cnc23)[CH]4O[C H](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]4 O; CN(Cc1ccccc1)c2nc(Cl)nc3n(cnc23)[C@@H ]4O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H] (O)[C@H]4O; CN(Cc1ccccc1)c2c3c(nc(n2)Cl) n(cn3)C4C(C(C(O4)COP(=O)(CP(=O)(O)O)O)O) O; CN(Cc1ccccc1)c2c3c(nc(n2)Cl)n(cn3)[C@ H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(CP(=O) (O)O)O)O)O |
(N6,N6)-methyl,benzyl-C2-chloro-(alpha,beta)-methylene-ADP |
| 31534 | KYX | 1 | C20 H23 N5 O2 | InChI=1S/C20H23N5O2/c1-20 (2,3)12-21-19(27)24-15-9- 7-14(8-10-15)23-18(26)16- 6-4-5-13-11-22-25-17(13)1 6/h4-11H,12H2,1-3H3,(H,22 ,25)(H,23,26)(H2,21,24,27 ); RKYDKVAEPCHCFH-UHFFFAOYSA-N |
CC(C)(C)CNC(=O)Nc1ccc(NC(=O)c2cccc3cn[nH ]c23)cc1; CC(C)(C)CNC(=O)Nc1ccc(cc1)NC(= O)c2cccc3c2[nH]nc3; CC(C)(C)CNC(=O)Nc1cc c(cc1)NC(=O)c1cccc2cn[NH]c12 |
N-{4-[(2,2-dimethylpropyl)carbamamido]phenyl}-1H-indazole-7-carboxamide |
| 31535 | KYY | 1 | C17 H12 F N5 O3 | InChI=1S/C17H12FN5O3/c18- 12-6-8(4-5-9(12)17-20-22- 23-21-17)7-13-14(24)10-2- 1-3-11(16(19)25)15(10)26- 13/h1-6,24H,7H2,(H2,19,25 )(H,20,21,22,23); QEAANEIMWKHZNN-UHFFFAOYSA-N |
NC(=O)c1cccc2c(O)c(Cc3ccc(c(F)c3)c4[nH]n nn4)oc12; c1cc2c(c(oc2c(c1)C(=O)N)Cc3ccc (c(c3)F)c4[nH]nnn4)O; c1cc(c(cc1Cc3oc2c( cccc2c3O)C(=O)N)F)c4nnnn4 |
2-{[3-fluoro-4-(1H-tetrazol-5-yl)phenyl]methyl}-3-hydroxy-1-benzofuran-7-carboxamide |
| 31536 | KYZ CHEMBL4464573 |
4 | C18 H18 N4 O5 S | InChI=1S/C18H18N4O5S/c1-1 9-28(25,26)11-7-8-16(27-2 )15(9-11)20-17(23)10-14-1 2-5-3-4-6-13(12)18(24)22- 21-14/h3-9,19H,10H2,1-2H3 ,(H,20,23)(H,22,24); GSAOPHWPZFNUCK-UHFFFAOYSA-N |
CN[S](=O)(=O)c1ccc(OC)c(NC(=O)CC2=NNC(=O )c3ccccc23)c1; CNS(=O)(=O)c1ccc(c(c1)NC( =O)CC2=NNC(=O)c3c2cccc3)OC |
~{N}-[2-methoxy-5-(methylsulfamoyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide |
| 31537 | KZ0 ZINC000000269425 |
0 | C6 H6 Cl3 N3 | InChI=1S/C6H6Cl3N3/c7-1-4 -10-5(2-8)12-6(3-9)11-4/h 1-3H2; RICRAVHJCLFPFF-UHFFFAOYSA-N |
C(c1nc(nc(n1)CCl)CCl)Cl; ClCc1nc(CCl)nc( CCl)n1 |
2,4,6-tris(chloromethyl)-1,3,5-triazine; Chemical crosslinker |
| 31538 | KZ1 | 0 | C14 H12 F3 N3 O4 S | InChI=1S/C14H12F3N3O4S/c1 5-6-1-5(10(16)11(17)12(6) 23)2-8-14(24)20(3-9(21)22 )13(19-8)7(18)4-25/h1-2,7 ,23,25H,3-4,18H2,(H,21,22 )/b8-2-/t7-/m0/s1; VDIXBRGMPGKZJS-CRCMBFRGSA-N |
NC(CS)C1=N/C(C(N1CC(=O)O)=O)=C\c2c(c(c(c (c2)F)O)F)F; c1c(c(c(c(c1F)O)F)F)C=C2C(= O)N(C(=N2)C(CS)N)CC(=O)O; c1c(c(c(c(c1F) O)F)F)/C=C\2/C(=O)N(C(=N2)[C@H](CS)N)CC( =O)O; N[CH](CS)C1=NC(=Cc2cc(F)c(O)c(F)c2 F)C(=O)N1CC(O)=O; N[C@@H](CS)C1=N\C(=C/c 2cc(F)c(O)c(F)c2F)C(=O)N1CC(O)=O |
{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-5-oxo-4-[(2,3,5-trifluoro-4-hydroxyphenyl)methylidene]-4,5-dihydro-1H-imidazol-1-yl}acetic acid; CHROMOPHORE (CYS-TYR-GLY)-(2,3,5-F3Y) |
| 31539 | KZ2 ZINC000012370194 |
6 | C9 H6 O2 S | InChI=1S/C9H6O2S/c10-9(11 )7-3-1-2-6-4-5-12-8(6)7/h 1-5H,(H,10,11); LJPSRTWIAXVPIS-UHFFFAOYSA-N |
c1cc2ccsc2c(c1)C(=O)O; OC(=O)c1cccc2ccsc 12 |
1-benzothiophene-7-carboxylic acid |
| 31540 | KZ3 CHEMBL1782369 |
1 | C24 H26 F N O5 | InChI=1S/C24H26FNO5/c25-1 7-2-1-3-18-20(17)16(10-13 -4-6-14(7-5-13)15-8-9-15) 11-26(18)24-23(30)22(29)2 1(28)19(12-27)31-24/h1-7, 11,15,19,21-24,27-30H,8-1 0,12H2/t19-,21-,22+,23-,2 4-/m1/s1; PXRGAWZIQZMHTH-PFKOEMKTSA-N |
OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)n2cc(C c3ccc(cc3)C4CC4)c5c(F)cccc25; c1cc2c(c(c 1)F)c(cn2[C@H]3[C@@H]([C@H]([C@@H]([C@H] (O3)CO)O)O)O)Cc4ccc(cc4)C5CC5; c1cc2c(c( c1)F)c(cn2C3C(C(C(C(O3)CO)O)O)O)Cc4ccc(c c4)C5CC5; OC[C@H]1O[C@H]([C@H](O)[C@@H]( O)[C@@H]1O)n2cc(Cc3ccc(cc3)C4CC4)c5c(F)c ccc25 |
(2R,3R,4S,5S,6R)-2-[3-[(4-cyclopropylphenyl)methyl]-4-fluoranyl-indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol |
| 31541 | KZ4 | 0 | C14 H14 Br N3 O4 S | InChI=1S/C14H14BrN3O4S/c1 5-8-3-7(1-2-11(8)19)4-10- 14(22)18(5-12(20)21)13(17 -10)9(16)6-23/h1-4,9,19,2 3H,5-6,16H2,(H,20,21)/b10 -4-/t9-/m0/s1; TUXBTSGJXNQHMJ-SGRPLGENSA-N |
N[C@@H](CS)C1=N\C(=C/c2ccc(O)c(Br)c2)C(= O)N1CC(O)=O; c1cc(c(cc1/C=C\2/C(=O)N(C(= N2)[C@H](CS)N)CC(=O)O)Br)O; c1cc(c(cc1C= C2C(=O)N(C(=N2)C(CS)N)CC(=O)O)Br)O; N[CH ](CS)C1=NC(=Cc2ccc(O)c(Br)c2)C(=O)N1CC(O )=O; NC(CS)C=1N(C(=O)C(N=1)=[C@H]c2cc(c( cc2)O)Br)CC(=O)O |
{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid; CHROMOPHORE (CYS-TYR-GLY)3-Br |
| 31542 | KZ5 | 16 | C8 H13 N3 O5 S | InChI=1S/C8H13N3O5S/c1-11 (2)6(7(12)13)3-5-4-9-8(10 -5)17(14,15)16/h4,6H,3H2, 1-2H3,(H,9,10)(H,12,13)(H ,14,15,16)/t6-/m0/s1; OQJDKDQHBPCLDD-LURJTMIESA-N |
CN(C)[C@@H](Cc1c[nH]c(n1)[S](O)(=O)=O)C( O)=O; CN(C)[C@@H](Cc1c[nH]c(n1)S(=O)(=O) O)C(=O)O; CN(C)[CH](Cc1c[nH]c(n1)[S](O)( =O)=O)C(O)=O; CN(C)C(Cc1c[nH]c(n1)S(=O)( =O)O)C(=O)O |
(2~{S})-2-(dimethylamino)-3-(2-sulfo-1~{H}-imidazol-4-yl)propanoic acid |
| 31543 | KZ6 CHEMBL101265 ZINC000000167246 |
1 | C7 H5 I O2 | InChI=1S/C7H5IO2/c8-6-3-1 -5(2-4-6)7(9)10/h1-4H,(H, 9,10); GHICCUXQJBDNRN-UHFFFAOYSA-N |
c1cc(ccc1C(=O)O)I; OC(=O)c1ccc(I)cc1 | 4-iodobenzoic acid |
| 31544 | KZ7 | 0 | C14 H14 Cl N3 O4 S | InChI=1S/C14H14ClN3O4S/c1 5-8-3-7(1-2-11(8)19)4-10- 14(22)18(5-12(20)21)13(17 -10)9(16)6-23/h1-4,9,19,2 3H,5-6,16H2,(H,20,21)/t9- /m0/s1; BIXSGMYMNORNHX-VIFPVBQESA-N |
N[C@@H](CS)C1=N\C(=C/c2ccc(O)c(Cl)c2)C(= O)N1CC(O)=O; N[CH](CS)C1=NC(=Cc2ccc(O)c( Cl)c2)C(=O)N1CC(O)=O; NC(CS)C=1N(CC(=O)O )C(=O)C(N=1)=[C@H]c2ccc(c(c2)Cl)O; c1cc( c(cc1C=C2C(=O)N(C(=N2)C(CS)N)CC(=O)O)Cl) O; c1cc(c(cc1/C=C\2/C(=O)N(C(=N2)[C@H](C S)N)CC(=O)O)Cl)O |
{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(3-chloro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid; CHROMOPHORE (CYS-TYR-GLY)3-Cl |
| 31545 | KZ8 CHEMBL4451424 |
4 | C23 H20 N4 O5 S | InChI=1S/C23H20N4O5S/c1-3 2-21-12-11-16(33(30,31)27 -15-7-3-2-4-8-15)13-20(21 )24-22(28)14-19-17-9-5-6- 10-18(17)23(29)26-25-19/h 2-13,27H,14H2,1H3,(H,24,2 8)(H,26,29); XJTPZDXOGCHWMM-UHFFFAOYSA-N |
COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S ](=O)(=O)Nc4ccccc4; COc1ccc(cc1NC(=O)CC2 =NNC(=O)c3c2cccc3)S(=O)(=O)Nc4ccccc4 |
~{N}-[2-methoxy-5-(phenylsulfamoyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide |
| 31546 | KZ9 CHEMBL1213954 ZINC000002601603 |
2 | C14 H14 N2 O2 S | InChI=1S/C14H14N2O2S/c17- 9-4-1-3-8(7-9)13-12-10(15 -14(19)16-13)5-2-6-11(12) 18/h1,3-4,7,13,17H,2,5-6H 2,(H2,15,16,19)/t13-/m0/s 1; BJTGVSGWTIUCSM-ZDUSSCGKSA-N |
Oc1cccc(c1)[CH]2NC(=S)NC3=C2C(=O)CCC3; c 1cc(cc(c1)O)C2C3=C(CCCC3=O)NC(=S)N2; c1c c(cc(c1)O)[C@H]2C3=C(CCCC3=O)NC(=S)N2; O =C3C1=C(NC(=S)NC1c2cccc(O)c2)CCC3; Oc1cc cc(c1)[C@@H]2NC(=S)NC3=C2C(=O)CCC3 |
(S)-4-(3-HYDROXYPHENYL)-2-THIOXO-1,2,3,4,7,8-HEXAHYDROQUINAZOLIN-5(6H)-ONE; (4S)-4-(3-hydroxyphenyl)-2-thioxo-2,3,4,6,7,8-hexahydroquinazolin-5(1H)-one |
| 31547 | KZA | 1 | C21 H24 F2 N10 O7 P2 S2 | InChI=1S/C21H24F2N10O7P2S 2/c22-11-9(32-6-30-13-17( 24)26-4-28-19(13)32)1-8-2 -36-41(34,43)40-16-10(3-3 7-42(35,44)39-15(8)11)38- 21(12(16)23)33-7-31-14-18 (25)27-5-29-20(14)33/h4-1 2,15-16,21H,1-3H2,(H,34,4 3)(H,35,44)(H2,24,26,28)( H2,25,27,29)/t8-,9-,10-,1 1+,12-,15-,16-,21-,41-,42 -/m1/s1; TYYDPOXHOPCCQR-SWACTAJXSA-N |
c1nc(c2c(n1)n(cn2)C3CC4COP(=O)(OC5C(COP( =O)(OC4C3F)S)OC(C5F)n6cnc7c6ncnc7N)S)N; c1nc(c2c(n1)n(cn2)[C@@H]3C[C@@H]4CO[P@]( =O)(O[C@@H]5[C@@H](CO[P@](=O)(O[C@H]4[C@ H]3F)S)O[C@H]([C@@H]5F)n6cnc7c6ncnc7N)S) N; Nc1ncnc2n(cnc12)[CH]3C[CH]4CO[P](S)(= O)O[CH]5[CH](F)[CH](O[CH]5CO[P](S)(=O)O[ CH]4[CH]3F)n6cnc7c(N)ncnc67; Nc1ncnc2n(c nc12)[C@@H]3C[C@@H]4CO[P@](S)(=O)O[C@H]5 [C@@H](F)[C@@H](O[C@@H]5CO[P@](S)(=O)O[C @H]4[C@H]3F)n6cnc7c(N)ncnc67 |
9-[(1~{R},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{S})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]purin-6-amine |
| 31548 | KZB | 29 | C33 H54 O10 | InChI=1S/C33H54O10/c1-15- 7-10-33(40-14-15)16(2)23- 29(43-33)26(37)24-18-6-5- 17-11-21(41-30-28(39)27(3 8)25(36)22(13-34)42-30)20 (35)12-32(17,4)19(18)8-9- 31(23,24)3/h15-30,34-39H, 5-14H2,1-4H3/t15-,16+,17+ ,18-,19+,20-,21-,22-,23+, 24-,25-,26+,27+,28-,29+,3 0-,31-,32+,33-/m0/s1; PDUIOILJOMOEIH-KWMFFDLQSA-N |
C[C@H]1CC[C@]2([C@@H]([C@@H]3[C@@H](O2)[ C@@H]([C@H]4[C@]3(CC[C@@H]5[C@@H]4CC[C@H ]6[C@]5(C[C@@H]([C@H](C6)O[C@@H]7[C@H]([ C@@H]([C@H]([C@@H](O7)CO)O)O)O)O)C)C)O)C )OC1; C[C@H]1CC[C@]2(OC1)O[C@H]3[C@H](O) [C@@H]4[C@H]5CC[C@@H]6C[C@H](O[C@H]7O[C@ @H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H]( O)C[C@@]6(C)[C@@H]5CC[C@@]4(C)[C@@H]3[C@ H]2C; CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6 C5(CC(C(C6)OC7C(C(C(C(O7)CO)O)O)O)O)C)C) O)C)OC1; C[CH]1CC[C]2(OC1)O[CH]3[CH](O)[ CH]4[CH]5CC[CH]6C[CH](O[CH]7O[CH](CO)[CH ](O)[CH](O)[CH]7O)[CH](O)C[C]6(C)[CH]5CC [C]4(C)[CH]3[CH]2C |
(2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-[(1~{S},2~{R},3~{R},4~{R},5'~{S},6~{S},7~{R},8~{S},9~{R},12~{R},13~{R},15~{S},16~{S},18~{R})-5',7,9,13-tetramethyl-3,15-bis(oxidanyl)spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-16-yl]oxy-oxane-3,4,5-triol |
| 31549 | KZC | 1 | C18 H17 N3 O2 | InChI=1S/C18H17N3O2/c22-1 7-12-15(14-8-4-5-9-16(14) 21-17)18(23)20-11-10-19-1 3-6-2-1-3-7-13/h1-9,12,19 H,10-11H2,(H,20,23)(H,21, 22); FTMBCXQGAOJUAX-UHFFFAOYSA-N |
O=C1Nc2ccccc2C(=C1)C(=O)NCCNc3ccccc3; c1 ccc(cc1)NCCNC(=O)C2=CC(=O)Nc3c2cccc3; O= C(NCCNc1ccccc1)C1=CC(=O)Nc2ccccc21 |
N-(2-anilinoethyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide |
| 31550 | KZD CHEMBL5174467 |
1 | C36 H44 F N3 O4 | InChI=1S/C36H44FN3O4/c1-2 3-22-40-24(2)29(32(34(41) 42)44-35(3,4)5)31(39-19-1 7-36(6,7)18-20-39)30(33(4 0)38-23)26-10-14-28(15-11 -26)43-21-16-25-8-12-27(3 7)13-9-25/h8-15,22,32H,16 -21H2,1-7H3,(H,41,42)/t32 -/m0/s1; ZXUYTEAXOFIVGG-YTTGMZPUSA-N |
Cc1cn2c(c(c(c(c2n1)c3ccc(cc3)OCCc4ccc(cc 4)F)N5CCC(CC5)(C)C)[C@@H](C(=O)O)OC(C)(C )C)C; Cc1cn2c(c(c(c(c2n1)c3ccc(cc3)OCCc4 ccc(cc4)F)N5CCC(CC5)(C)C)C(C(=O)O)OC(C)( C)C)C; Cc1cn2c(C)c([CH](OC(C)(C)C)C(O)=O )c(N3CCC(C)(C)CC3)c(c4ccc(OCCc5ccc(F)cc5 )cc4)c2n1; O=C(O)C(OC(C)(C)C)c1c(c(c2nc( C)cn2c1C)c1ccc(OCCc2ccc(F)cc2)cc1)N1CCC( C)(C)CC1; Cc1cn2c(C)c([C@H](OC(C)(C)C)C( O)=O)c(N3CCC(C)(C)CC3)c(c4ccc(OCCc5ccc(F )cc5)cc4)c2n1 |
(2S)-tert-butoxy[(4S)-7-(4,4-dimethylpiperidin-1-yl)-8-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]acetic acid |
| 31551 | KZE | 1 | C30 H53 O4 P | InChI=1S/C30H53O4P/c1-25( 2)13-8-14-26(3)15-9-16-27 (4)17-10-18-28(5)19-11-20 -29(6)21-12-22-30(7)23-24 -34-35(31,32)33/h13,15,17 ,19,21,30H,8-12,14,16,18, 20,22-24H2,1-7H3,(H2,31,3 2,33)/b26-15-,27-17-,28-1 9-,29-21-/t30-/m1/s1; QHBZVPDZRJSJAI-IFQOQNDLSA-N |
CC(CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C (C)C)CCOP(=O)(O)O; C[C@@H](CCO[P](O)(O)= O)CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C )/CCC=C(C)C; C[C@H](CC/C=C(/C)\CC/C=C(/C )\CC/C=C(/C)\CC/C=C(/C)\CCC=C(C)C)CCOP(= O)(O)O; C[CH](CCO[P](O)(O)=O)CCC=C(C)CCC =C(C)CCC=C(C)CCC=C(C)CCC=C(C)C |
[(3~{R},6~{Z},10~{Z},14~{Z},18~{Z})-3,7,11,15,19,23-hexamethyltetracosa-6,10,14,18,22-pentaenyl] dihydrogen phosphate |
| 31552 | KZF DB03309 ZINC000001710230 |
17 | C8 H17 N O3 S | InChI=1S/C8H17NO3S/c10-13 (11,12)7-6-9-8-4-2-1-3-5- 8/h8-9H,1-7H2,(H,10,11,12 ); MKWKNSIESPFAQN-UHFFFAOYSA-N |
C1CCC(CC1)[NH2+]CCS(=O)(=O)[O-]; [O-][S] (=O)(=O)CC[NH2+]C1CCCCC1 |
2-(cyclohexylazaniumyl)ethanesulfonate |
| 31553 | KZG | 0 | C14 H14 I N3 O4 S | InChI=1S/C14H14IN3O4S/c15 -8-3-7(1-2-11(8)19)4-10-1 4(22)18(5-12(20)21)13(17- 10)9(16)6-23/h1-4,9,19,23 H,5-6,16H2,(H,20,21)/b10- 4-/t9-/m0/s1; UESGSZPXJWVZOG-SGRPLGENSA-N |
c1cc(c(cc1/C=C\2/C(=O)N(C(=N2)[C@H](CS)N )CC(=O)O)I)O; N[CH](CS)C1=NC(=Cc2ccc(O)c (I)c2)C(=O)N1CC(O)=O; c1cc(c(cc1C=C2C(=O )N(C(=N2)C(CS)N)CC(=O)O)I)O; NC(CS)C1=N/ C(C(N1CC(O)=O)=O)=C\c2cc(c(cc2)O)I; N[C@ @H](CS)C1=N\C(=C/c2ccc(O)c(I)c2)C(=O)N1C C(O)=O |
{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-iodophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}aceti c acid; CHROMOPHORE (CYS-TYR-GLY)3-I |
| 31554 | KZH | 26 | C18 H28 O3 | InChI=1S/C18H28O3/c1-2-3- 11-14-17(19)15-12-9-7-5-4 -6-8-10-13-16-18(20)21/h3 ,7,9,11-12,15H,2,4-6,8,10 ,13-14,16H2,1H3,(H,20,21) /b9-7?,11-3?,15-12+; BNMYUQILBYIYOG-GLVBUJDASA-N |
CC\C=C/CC(=O)\C=C\C=C\CCCCCCCC(O)=O; CCC =CCC(=O)C=CC=CCCCCCCCC(=O)O; CCC=CCC(=O) C=CC=CCCCCCCCC(O)=O |
(13-oxo-9(Z),11(E),15(Z)-octadecatrienoic acid) |
| 31555 | KZI ZINC000003994671 |
1 | C19 H26 N6 O3 | InChI=1S/C19H26N6O3/c1-27 -12-7-11(8-13(9-12)28-2)2 3-19-17(18(21)26)22-10-16 (25-19)24-15-6-4-3-5-14(1 5)20/h7-10,14-15H,3-6,20H 2,1-2H3,(H2,21,26)(H2,23, 24,25)/t14-,15+/m0/s1; QWHIZRAQVGLTOV-LSDHHAIUSA-N |
COc1cc(cc(c1)OC)Nc2c(ncc(n2)N[C@@H]3CCCC [C@@H]3N)C(=O)N; COc1cc(Nc2nc(N[C@@H]3CC CC[C@@H]3N)cnc2C(N)=O)cc(OC)c1; COc1cc(N c2nc(N[CH]3CCCC[CH]3N)cnc2C(N)=O)cc(OC)c 1; COc1cc(cc(c1)OC)Nc2c(ncc(n2)NC3CCCCC3 N)C(=O)N |
5-{[(1R,2S)-2-aminocyclohexyl]amino}-3-[(3,5-dimethoxyphenyl)amino]pyrazine-2-carboxamide |
| 31556 | KZJ CHEMBL4453441 |
2 | C23 H20 N8 O2 | InChI=1S/C23H20N8O2/c1-25 -18-11-20(29-31-19(13-26- 21(18)31)22(32)27-15-6-7- 15)28-17-3-2-10-30(23(17) 33)16-8-4-14(12-24)5-9-16 /h2-5,8-11,13,15,25H,6-7H 2,1H3,(H,27,32)(H,28,29); LMOIQLXOGZDGRD-UHFFFAOYSA-N |
CNc1cc(nn2c1ncc2C(=O)NC3CC3)NC4=CC=CN(C4 =O)c5ccc(cc5)C#N; CNc1cc(NC2=CC=CN(C2=O) c3ccc(cc3)C#N)nn4c(cnc14)C(=O)NC5CC5; N1 (C(=O)C(=CC=C1)Nc2cc(c4n(n2)c(C(=O)NC3CC 3)cn4)NC)c5ccc(cc5)C#N |
6-{[1-(4-cyanophenyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide |
| 31557 | KZK CHEMBL4591066 ZINC000016097357 |
4 | C23 H27 N3 O4 S | InChI=1S/C23H27N3O4S/c1-3 0-22-11-10-18(31(28,29)26 -12-6-2-3-7-13-26)15-21(2 2)25-23(27)14-17-16-24-20 -9-5-4-8-19(17)20/h4-5,8- 11,15-16,24H,2-3,6-7,12-1 4H2,1H3,(H,25,27); WUSKETSOXMZDPT-UHFFFAOYSA-N |
COc1ccc(cc1NC(=O)Cc2c[nH]c3c2cccc3)S(=O) (=O)N4CCCCCC4; COc1ccc(cc1NC(=O)Cc2c[nH] c3ccccc23)[S](=O)(=O)N4CCCCCC4 |
~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(1~{H}-indol-3-yl)ethanamide |
| 31558 | KZL ZINC000058660900 |
1 | C18 H24 N8 O3 | InChI=1S/C18H24N8O3/c1-18 (2,8-19)24-17-23-15(13(14 (20)27)16-25-21-9-26(16)1 7)22-10-5-11(28-3)7-12(6- 10)29-4/h5-7,9,22H,8,19H2 ,1-4H3,(H2,20,27)(H,23,24 ); AEEITZXNPLOKQJ-UHFFFAOYSA-N |
CC(C)(CN)Nc1nc(c(c2n1cnn2)C(=O)N)Nc3cc(c c(c3)OC)OC; COc1cc(Nc2nc(NC(C)(C)CN)n3cn nc3c2C(N)=O)cc(OC)c1 |
5-[(2-amino-1,1-dimethylethyl)amino]-7-[(3,5-dimethoxyphenyl)amino][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide |
| 31559 | KZM ZINC000038517410 |
1 | C26 H30 N8 O4 | InChI=1S/C26H30N8O4/c1-37 -17-11-15(12-18(13-17)38- 2)29-24-21(22(28)36)25-31 -23(14-6-5-7-16(35)10-14) 33-34(25)26(32-24)30-20-9 -4-3-8-19(20)27/h5-7,10-1 3,19-20,29,35H,3-4,8-9,27 H2,1-2H3,(H2,28,36)(H,30, 32)/t19-,20+/m0/s1; JQVIBYQWWUOARA-VQTJNVASSA-N |
COc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)n4nc(n c4c2C(N)=O)c5cccc(O)c5)cc(OC)c1; COc1cc( cc(c1)OC)Nc2c(c3nc(nn3c(n2)N[C@@H]4CCCC[ C@@H]4N)c5cccc(c5)O)C(=O)N; COc1cc(Nc2nc (N[CH]3CCCC[CH]3N)n4nc(nc4c2C(N)=O)c5ccc c(O)c5)cc(OC)c1; COc1cc(cc(c1)OC)Nc2c(c3 nc(nn3c(n2)NC4CCCCC4N)c5cccc(c5)O)C(=O)N |
5-{[(1R,2S)-2-aminocyclohexyl]amino}-7-[(3,5-dimethoxyphenyl)amino]-2-(3-hydroxyphenyl)[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide |
| 31560 | KZN CHEMBL4462271 |
4 | C26 H24 N4 O5 S | InChI=1S/C26H24N4O5S/c1-3 5-24-11-10-19(36(33,34)30 -13-12-17-6-2-3-7-18(17)1 6-30)14-23(24)27-25(31)15 -22-20-8-4-5-9-21(20)26(3 2)29-28-22/h2-11,14H,12-1 3,15-16H2,1H3,(H,27,31)(H ,29,32); OBCUZJPWFQZKTN-UHFFFAOYSA-N |
COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S ](=O)(=O)N4CCc5ccccc5C4; COc1ccc(cc1NC(= O)CC2=NNC(=O)c3c2cccc3)S(=O)(=O)N4CCc5cc ccc5C4 |
~{N}-[5-(3,4-dihydro-1~{H}-isoquinolin-2-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide |
| 31561 | KZO | 2 | C41 H68 O14 | InChI=1S/C41H68O14/c1-35( 2)24(54-33-29(48)26(45)20 (44)17-51-33)9-11-41-18-4 0(41)13-12-37(5)31(39(7)1 0-8-25(55-39)36(3,4)50)19 (43)15-38(37,6)23(40)14-2 1(32(35)41)52-34-30(49)28 (47)27(46)22(16-42)53-34/ h19-34,42-50H,8-18H2,1-7H 3/t19-,20-,21+,22-,23+,24 +,25-,26+,27-,28+,29-,30- ,31+,32+,33+,34-,37-,38+, 39-,40+,41-/m1/s1; QMNWISYXSJWHRY-RDWDXCDVSA-N |
CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6( CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO )O)O)O)OC8C(C(C(CO8)O)O)O)C; C[C@]12CC[C @@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C @H]4[C@@]1(C[C@H]([C@@H]2[C@]6(CC[C@@H]( O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C @@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H ]([C@H]([C@@H](CO8)O)O)O; CC(C)(O)[CH]1C C[C](C)(O1)[CH]2[CH](O)C[C]3(C)[CH]4C[CH ](O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)[C H]6C(C)(C)[CH](CC[C]67C[C]47CC[C]23C)O[C H]8OC[CH](O)[CH](O)[CH]8O; CC(C)(O)[C@H] 1CC[C@@](C)(O1)[C@H]2[C@H](O)C[C@@]3(C)[ C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O) [C@H](O)[C@H]5O)[C@H]6C(C)(C)[C@H](CC[C@ @]67C[C@@]47CC[C@]23C)O[C@@H]8OC[C@@H](O )[C@H](O)[C@H]8O |
Astragaloside IV |
| 31562 | KZP CHEMBL4593051 |
2 | C25 H20 Cl N7 | InChI=1S/C25H20ClN7/c1-3- 33-25-22(23(27)29-14-30-2 5)21(32-33)11-10-18-15(2) 4-9-20-19(18)12-13-28-24( 20)31-17-7-5-16(26)6-8-17 /h4-9,12-14H,3H2,1-2H3,(H ,28,31)(H2,27,29,30); AZFFXPMHTGBCGM-UHFFFAOYSA-N |
CCn1c2c(c(n1)C#Cc3c(ccc4c3ccnc4Nc5ccc(cc 5)Cl)C)c(ncn2)N; c2cnc(Nc1ccc(Cl)cc1)c5c 2c(C#Cc4c3c(N)ncnc3n(CC)n4)c(cc5)C; CCn1 nc(C#Cc2c(C)ccc3c(Nc4ccc(Cl)cc4)nccc23)c 5c(N)ncnc15 |
5-[(4-amino-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-(4-chlorophenyl)-6-methylisoquinolin-1-amine |
| 31563 | KZQ ZINC000014954344 |
1 | C19 H16 F N5 O2 | InChI=1S/C19H16FN5O2/c1-1 0-16(17(24-19(27)22-10)11 -2-4-13(20)5-3-11)18(26)2 3-14-6-7-15-12(8-14)9-21- 25-15/h2-9,17H,1H3,(H,21, 25)(H,23,26)(H2,22,24,27) /t17-/m0/s1; HEAIGWIZTYAQTC-KRWDZBQOSA-N |
CC1=C(C(NC(=O)N1)c2ccc(cc2)F)C(=O)Nc3ccc 4c(c3)c[nH]n4; Fc1ccc(cc1)C4NC(=O)NC(=C4 C(=O)Nc2cc3cnnc3cc2)C; CC1=C([C@@H](NC(= O)N1)c2ccc(F)cc2)C(=O)Nc3ccc4n[nH]cc4c3; CC1=C([C@@H](NC(=O)N1)c2ccc(cc2)F)C(=O) Nc3ccc4c(c3)c[nH]n4; CC1=C([CH](NC(=O)N1 )c2ccc(F)cc2)C(=O)Nc3ccc4n[nH]cc4c3 |
(4S)-4-(4-fluorophenyl)-N-(2H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide |
| 31564 | KZR CHEMBL147044 ZINC000013588987 |
1 | C23 H39 N5 O | InChI=1S/C23H39N5O/c1-2-2 2(29)28(16-9-4-3-8-15-26- 23(24)25)21-13-18-27(19-1 4-21)17-12-20-10-6-5-7-11 -20/h5-7,10-11,21H,2-4,8- 9,12-19H2,1H3,(H4,24,25,2 6); DFIQEYNYBQJLCL-UHFFFAOYSA-N |
[H]/N=C(\N)/NCCCCCCN(C1CCN(CC1)CCc2ccccc 2)C(=O)CC; CCC(=O)N(CCCCCCNC(=N)N)C1CCN( CCc2ccccc2)CC1; CCC(=O)N(CCCCCCNC(=N)N)C 1CCN(CC1)CCc2ccccc2; CCC(=O)N(CCCCCCNC(N )=N)C1CCN(CC1)CCc2ccccc2 |
N-(6-carbamimidamidohexyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide |
| 31565 | KZS CHEMBL5559689 |
4 | C20 H38 N4 O2 | InChI=1S/C20H38N4O2/c1-5- 25-15-20(16-26-6-2)9-7-17 (8-10-20)19-18(13-22-23-1 9)14-24(4)12-11-21-3/h13, 17,21H,5-12,14-16H2,1-4H3 ,(H,22,23); SPEGERVLTUWZPA-UHFFFAOYSA-N |
CCOCC1(CCC(CC1)c2[nH]ncc2CN(C)CCNC)COCC; CCOCC1(CCC(CC1)c2c(cn[nH]2)CN(C)CCNC)CO CC; CCOCC1(CCC(CC1)c2nncc2CN(C)CCNC)COCC |
N~1~-({5-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl}methyl)-N~1~,N~2~-dimethylethane-1,2-diamine; GSK3368715 |
| 31566 | KZT CHEMBL4549287 |
4 | C24 H27 N3 O4 S | InChI=1S/C24H27N3O4S/c1-3 1-23-11-10-19(32(29,30)27 -14-6-2-3-7-15-27)17-22(2 3)26-24(28)16-18-12-13-25 -21-9-5-4-8-20(18)21/h4-5 ,8-13,17H,2-3,6-7,14-16H2 ,1H3,(H,26,28); NMFIWQRACOVPFY-UHFFFAOYSA-N |
COc1ccc(cc1NC(=O)Cc2ccnc3c2cccc3)S(=O)(= O)N4CCCCCC4; COc1ccc(cc1NC(=O)Cc2ccnc3cc ccc23)[S](=O)(=O)N4CCCCCC4 |
~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-quinolin-4-yl-ethanamide |
| 31567 | KZU CHEMBL4227437 |
1 | C24 H27 N7 O3 S2 | InChI=1S/C24H27N7O3S2/c1- 16-9-17(2)27-24(26-16)35- 15-22(32)28-23-25-12-21(3 6-23)11-18-5-4-6-20(10-18 )34-14-19-13-31(30-29-19) 7-8-33-3/h4-6,9-10,12-13H ,7-8,11,14-15H2,1-3H3,(H, 25,28,32); MAUGCLAAQLDMTD-UHFFFAOYSA-N |
COCCn1cc(COc2cccc(Cc3sc(NC(=O)CSc4nc(C)c c(C)n4)nc3)c2)nn1; Cc1cc(nc(n1)SCC(=O)Nc 2ncc(s2)Cc3cccc(c3)OCc4cn(nn4)CCOC)C |
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-(2-methoxyethyl)-1,2,3-triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]ethanamide; triazole-based sirtuin-rearranging ligand (SirReal) |
| 31568 | KZV | 0 | C14 H14 F N3 O4 S | InChI=1S/C14H14FN3O4S/c15 -8-3-7(1-2-11(8)19)4-10-1 4(22)18(5-12(20)21)13(17- 10)9(16)6-23/h1-4,9,19,23 H,5-6,16H2,(H,20,21)/t9-/ m0/s1; VLHZURFNMGSQIL-VIFPVBQESA-N |
NC(CS)C=1N(CC(=O)O)C(=O)C(N=1)=[C@H]c2cc (F)c(cc2)O; c1cc(c(cc1C=C2C(=O)N(C(=N2)C (CS)N)CC(=O)O)F)O; N[CH](CS)C1=NC(=Cc2cc c(O)c(F)c2)C(=O)N1CC(O)=O; c1cc(c(cc1/C= C\2/C(=O)N(C(=N2)[C@H](CS)N)CC(=O)O)F)O; N[C@@H](CS)C1=N\C(=C/c2ccc(O)c(F)c2)C(= O)N1CC(O)=O |
{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}ace tic acid; CHROMOPHORE (CYS-TYR-GLY)-3F |
| 31569 | KZX | 1 | C14 H13 F N2 O | InChI=1S/C14H13FN2O/c1-10 -5-6-16-9-13(10)17-14(18) 8-11-3-2-4-12(15)7-11/h2- 7,9H,8H2,1H3,(H,17,18); MLLQAKCWQMHQOK-UHFFFAOYSA-N |
O=C(Nc1cnccc1C)Cc1cccc(F)c1; Cc1ccncc1NC (=O)Cc2cccc(c2)F; Cc1ccncc1NC(=O)Cc2cccc (F)c2 |
2-(3-fluorophenyl)-N-(4-methylpyridin-3-yl)acetamide |
| 31570 | KZY | 0 | C15 H17 N3 O4 S | InChI=1S/C15H17N3O4S/c1-8 -4-9(2-3-12(8)19)5-11-15( 22)18(6-13(20)21)14(17-11 )10(16)7-23/h2-5,10,19,23 H,6-7,16H2,1H3,(H,20,21)/ b11-5-/t10-/m0/s1; BJLXCEQLOHEWMA-QIMWGGGBSA-N |
NC(CS)C1=N/C(C(N1CC(=O)O)=O)=C\c2cc(c(cc 2)O)C; Cc1cc(ccc1O)C=C2N=C([CH](N)CS)N(C C(O)=O)C2=O; Cc1cc(ccc1O)/C=C\2/C(=O)N(C (=N2)[C@H](CS)N)CC(=O)O; Cc1cc(ccc1O)C=C 2C(=O)N(C(=N2)C(CS)N)CC(=O)O; Cc1cc(ccc1 O)\C=C2/N=C([C@@H](N)CS)N(CC(O)=O)C2=O |
{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-methylphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid; CHROMOPHORE (CYS-TYR-GLY)3-CH3 |
| 31571 | KZZ CHEMBL4453158 |
4 | C32 H33 N5 O2 | InChI=1S/C32H33N5O2/c1-39 -30-14-13-24(26-11-4-5-12 -27(26)30)20-36-17-15-29- 28(21-36)31(35-37(29)18-1 6-33)32(38)34-19-23-9-6-8 -22-7-2-3-10-25(22)23/h2- 14H,15-21,33H2,1H3,(H,34, 38); WADXPVUOGGMXPD-UHFFFAOYSA-N |
COc1ccc(CN2CCc3n(CCN)nc(C(=O)NCc4cccc5cc ccc45)c3C2)c6ccccc16; COc1ccc(c2c1cccc2) CN3CCc4c(c(nn4CCN)C(=O)NCc5cccc6c5cccc6) C3 |
1-(2-azanylethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide |
| 31572 | L00 CHEMBL1088070 ZINC000016052258 |
1 | C26 H35 Cl N6 O4 S | InChI=1S/C26H35ClN6O4S/c1 -17-13-19(17)16-33(11-12- 36-4)21-14-20(22(27)23(29 -21)32(3)38(5,34)35)24-30 -31-25(37-24)26(2,28)15-1 8-9-7-6-8-10-18/h6-10,14, 17,19H,11-13,15-16,28H2,1 -5H3/t17-,19+,26+/m0/s1; NIFMMESJJLKLHP-BNJIMDBKSA-N |
CC1CC1CN(CCOC)c2cc(c(c(n2)N(C)S(=O)(=O)C )Cl)c3nnc(o3)C(C)(Cc4ccccc4)N; O=S(=O)(N (c2nc(N(CC1CC1C)CCOC)cc(c2Cl)c3nnc(o3)C( N)(C)Cc4ccccc4)C)C; C[C@H]1C[C@@H]1CN(CC OC)c2cc(c(c(n2)[N@](C)S(=O)(=O)C)Cl)c3nn c(o3)[C@@](C)(Cc4ccccc4)N; COCCN(C[C@H]1 C[C@@H]1C)c2cc(c(Cl)c(n2)N(C)[S](C)(=O)= O)c3oc(nn3)[C@](C)(N)Cc4ccccc4; COCCN(C[ CH]1C[CH]1C)c2cc(c(Cl)c(n2)N(C)[S](C)(=O )=O)c3oc(nn3)[C](C)(N)Cc4ccccc4 |
(2R)-2-(5-{3-chloro-6-((2-methoxyethyl){[(1S,2S)-2-methylcyclopropyl]methyl}amino)-2-[methyl(methylsulfonyl)amino]pyrid in-4-yl}-1,3,4-oxadiazol-2-yl)-1-phenylpropan-2-amine; N-(4-{5-[(1R)-1-AMINO-1-METHYL-2-PHENYLETHYL]-1,3,4-OXADIAZOL-2-YL}-3-CHLORO-6-[(2-METHOXYETHYL){[(1S,2S)-2-METHYLCYCLO PROPYL]METHYL}AMINO]PYRIDIN-2-YL)-N-METHYLMETHANESULFONAMIDE |
| 31573 | L01 CHEMBL443239 ZINC000028968529 |
1 | C32 H41 N3 O4 | InChI=1S/C32H41N3O4/c1-4- 17-35(18-5-2)32(38)27-15- 10-14-26(21-27)31(37)34-2 9(20-24-11-7-6-8-12-24)30 (36)23-33-22-25-13-9-16-2 8(19-25)39-3/h6-16,19,21, 29-30,33,36H,4-5,17-18,20 ,22-23H2,1-3H3,(H,34,37)/ t29-,30+/m0/s1; WPRACYICKOKGTO-XZWHSSHBSA-N |
CCCN(CCC)C(=O)c1cccc(c1)C(=O)NC(Cc2ccccc 2)C(CNCc3cccc(c3)OC)O; CCCN(CCC)C(=O)c1c ccc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CNCc3 cccc(OC)c3; CCCN(CCC)C(=O)c1cccc(c1)C(=O )N[C@@H](Cc2ccccc2)[C@@H](CNCc3cccc(c3)O C)O; O=C(N(CCC)CCC)c1cccc(c1)C(=O)NC(Cc2 ccccc2)C(O)CNCc3cc(OC)ccc3; CCCN(CCC)C(= O)c1cccc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H] (O)CNCc3cccc(OC)c3 |
3-[({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}AMINO)(HYDROXY)METHYL]-N,N-DIPROPYLBENZAMIDE; HYDROXYETHYLAMINE BACE INHIBITOR |
| 31574 | L02 CHEMBL75691 DB08061 ZINC000005974200 |
1 | C14 H16 Cl N3 | InChI=1S/C14H16ClN3/c15-1 2-3-1-10(2-4-12)13-9-14(1 8-17-13)11-5-7-16-8-6-11/ h1-4,9,11,16H,5-8H2,(H,17 ,18); GELALLNTKKLQLM-UHFFFAOYSA-N |
Clc1ccc(cc1)c2nnc(c2)C3CCNCC3; c1cc(ccc1 c2cc([nH]n2)C3CCNCC3)Cl; Clc1ccc(cc1)c2c c([nH]n2)C3CCNCC3 |
4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE |
| 31575 | L03 CHEMBL225664 DB08062 ZINC000018004728 |
1 | C9 H8 Cl N3 S | InChI=1S/C9H8ClN3S/c1-14- 9-11-8(12-13-9)6-2-4-7(10 )5-3-6/h2-5H,1H3,(H,11,12 ,13); YXVAYMRODBYXIQ-UHFFFAOYSA-N |
CSc1[nH]c(nn1)c2ccc(Cl)cc2; CSc1[nH]c(nn 1)c2ccc(cc2)Cl; Clc1ccc(cc1)c2nnc(SC)n2 |
3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE |
| 31576 | L04 CHEMBL8933 ZINC000024608115 |
1 | C43 H48 F N3 O5 | InChI=1S/C43H48FN3O5/c1-2 9(2)26-39(41(49)45-37-12- 4-3-5-13-37)46-40(48)33(2 0-17-30-15-18-31(19-16-30 )32-21-23-36(44)24-22-32) 27-34(43(51)52)10-8-9-25- 47-28-35-11-6-7-14-38(35) 42(47)50/h3-7,11-16,18-19 ,21-24,29,33-34,39H,8-10, 17,20,25-28H2,1-2H3,(H,45 ,49)(H,46,48)(H,51,52)/t3 3-,34+,39+/m1/s1; WSHMSPGZDPZGRV-GZYXPWJKSA-N |
CC(C)CC(C(=O)Nc1ccccc1)NC(=O)C(CCc2ccc(c c2)c3ccc(cc3)F)CC(CCCCN4Cc5ccccc5C4=O)C( =O)O; CC(C)C[CH](NC(=O)[CH](CCc1ccc(cc1) c2ccc(F)cc2)C[CH](CCCCN3Cc4ccccc4C3=O)C( O)=O)C(=O)Nc5ccccc5; CC(C)C[C@H](NC(=O)[ C@H](CCc1ccc(cc1)c2ccc(F)cc2)C[C@H](CCCC N3Cc4ccccc4C3=O)C(O)=O)C(=O)Nc5ccccc5; O =C(Nc1ccccc1)C(NC(=O)C(CCc3ccc(c2ccc(F)c c2)cc3)CC(C(=O)O)CCCCN5C(=O)c4ccccc4C5)C C(C)C; CC(C)C[C@@H](C(=O)Nc1ccccc1)NC(=O )[C@H](CCc2ccc(cc2)c3ccc(cc3)F)C[C@H](CC CCN4Cc5ccccc5C4=O)C(=O)O |
6-(4'-FLUORO-BIPHENYL-4-YL)-4-(3-METHYL-1-PHENYLCARBAMOYL-BUTYLCARBAMOYL)-2-[4-(1-OXO-1,3-DIHYDRO-ISOINDOL-2-YL)-BUTYL]-HEXANOIC ACID; L004 |
| 31577 | L05 CHEMBL189938 DB08063 |
4 | C24 H20 N2 O3 | InChI=1S/C24H20N2O3/c1-29 -20-14-12-19(13-15-20)25- 22-21(18-10-6-3-7-11-18)2 3(27)26(24(22)28)16-17-8- 4-2-5-9-17/h2-15,25H,16H2 ,1H3; HLZMYWLMBBLASX-UHFFFAOYSA-N |
O=C1C(=C(C(=O)N1Cc2ccccc2)Nc3ccc(OC)cc3) c4ccccc4; COc1ccc(cc1)NC2=C(C(=O)N(C2=O) Cc3ccccc3)c4ccccc4; COc1ccc(NC2=C(C(=O)N (Cc3ccccc3)C2=O)c4ccccc4)cc1 |
1-BENZYL-3-(4-METHOXYPHENYLAMINO)-4-PHENYLPYRROLE-2,5-DIONE |
| 31578 | L06 | 3 | C7 H15 N3 O2 S | InChI=1S/C7H15N3O2S/c8-7( 9)10-3-1-2-5(4-13)6(11)12 /h5,13H,1-4H2,(H,11,12)(H 4,8,9,10)/t5-/m0/s1; JOVIPJZDTSYNNW-YFKPBYRVSA-N |
O=C(O)C(CCCNC(=[N@H])N)CS; C(C[C@@H](CS) C(=O)O)CNC(=N)N; NC(=N)NCCC[C@@H](CS)C(O )=O; C(CC(CS)C(=O)O)CNC(=N)N; NC(=N)NCCC [CH](CS)C(O)=O |
5-{[AMINO(IMINO)METHYL]AMINO}-2-(SULFANYLMETHYL)PENTANOIC ACID |
| 31579 | L07 CHEMBL512901 ZINC000040843022 |
8 | C13 H13 N3 S | InChI=1S/C13H13N3S/c1-2-5 -10-16-11-12(17-10)8-6-3- 4-7-9(8)15-13(11)14/h3-4, 6-7H,2,5H2,1H3,(H2,14,15); NFYMGJSUKCDVJR-UHFFFAOYSA-N |
CCCc1sc2c3ccccc3nc(N)c2n1; n2c1ccccc1c3s c(nc3c2N)CCC; CCCc1nc2c(s1)c3ccccc3nc2N |
2-propyl[1,3]thiazolo[4,5-c]quinolin-4-amine; CL075; 3M-002 |
| 31580 | L08 CHEMBL1233907 DB02177 ZINC000016051394 |
4 | C25 H26 N4 O4 S | InChI=1S/C25H26N4O4S/c1-3 -33-22-6-4-5-7-24(22)34-2 3-9-8-19(16-21(23)29(31)3 2)20-10-11-26-25(17-20)28 -14-12-27(13-15-28)18(2)3 0/h4-11,16-17H,3,12-15H2, 1-2H3; GKGJFUXSTSUKPB-UHFFFAOYSA-N |
CCOc1ccccc1Sc2ccc(cc2[N+](=O)[O-])c3ccnc (c3)N4CCN(CC4)C(=O)C; [O-][N+](=O)c2c(Sc 1ccccc1OCC)ccc(c2)c3cc(ncc3)N4CCN(C(=O)C )CC4; CCOc1ccccc1Sc2ccc(cc2[N+]([O-])=O) c3ccnc(c3)N4CCN(CC4)C(C)=O |
1-ACETYL-4-(4-{4-[(2-ETHOXYPHENYL)THIO]-3-NITROPHENYL}PYRIDIN-2-YL)PIPERAZINE |
| 31581 | L09 CHEMBL191598 DB08064 ZINC000016051617 |
1 | C20 H22 Cl N5 O2 | InChI=1S/C20H22ClN5O2/c1- 20(2,3)17-10-18(26-25-17) 24-19(27)23-14-6-7-16(21) 13(9-14)12-28-15-5-4-8-22 -11-15/h4-11H,12H2,1-3H3, (H3,23,24,25,26,27); NTMADESEDXKNFZ-UHFFFAOYSA-N |
O=C(Nc1cc(nn1)C(C)(C)C)Nc2cc(c(Cl)cc2)CO c3cccnc3; CC(C)(C)c1cc([nH]n1)NC(=O)Nc2c cc(Cl)c(COc3cccnc3)c2; CC(C)(C)c1cc([nH] n1)NC(=O)Nc2ccc(c(c2)COc3cccnc3)Cl |
N-(3-TERT-BUTYL-1H-PYRAZOL-5-YL)-N'-{4-CHLORO-3-[(PYRIDIN-3-YLOXY)METHYL]PHENYL}UREA |
| 31582 | L0A | 0 | C56 H92 O29 | InChI=1S/C56H92O29/c1-19- 7-10-56(75-17-19)20(2)31- 45(85-56)37(67)32-22-6-5- 21-11-26(24(61)12-55(21,4 )23(22)8-9-54(31,32)3)76- 50-42(72)39(69)44(30(16-6 0)80-50)81-53-48(47(36(66 )29(15-59)79-53)83-49-40( 70)33(63)25(62)18-74-49)8 4-52-43(73)46(35(65)28(14 -58)78-52)82-51-41(71)38( 68)34(64)27(13-57)77-51/h 19-53,57-73H,5-18H2,1-4H3 /t19-,20-,21-,22+,23+,24+ ,25-,26+,27-,28+,29+,30-, 31-,32+,33-,34+,35+,36-,3 7+,38-,39-,40-,41+,42-,43 +,44+,45+,46-,47+,48-,49+ ,50-,51+,52-,53-,54+,55+, 56+/m1/s1; UVYVLBIGDKGWPX-WARWRJHWSA-N |
C[CH]1CC[C]2(OC1)O[CH]3[CH](O)[CH]4[CH]5 CC[CH]6C[CH](O[CH]7O[CH](CO)[CH](O[CH]8O [CH](CO)[CH](O)[CH](O[CH]9OC[CH](O)[CH]( O)[CH]9O)[CH]8O[CH]%10O[CH](CO)[CH](O)[C H](O[CH]%11O[CH](CO)[CH](O)[CH](O)[CH]%1 1O)[CH]%10O)[CH](O)[CH]7O)[CH](O)C[C]6(C )[CH]5CC[C]4(C)[CH]3[CH]2C; CC1CCC2(C(C3 C(O2)C(C4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C( C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO 9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2 )CO)O)O)O)O)O)O)O)C)C)O)C)OC1; C[C@@H]1C C[C@]2(OC1)O[C@@H]3[C@@H](O)[C@@H]4[C@H] 5CC[C@@H]6C[C@H](O[C@@H]7O[C@H](CO)[C@H] (O[C@H]8O[C@@H](CO)[C@@H](O)[C@H](O[C@@H ]9OC[C@@H](O)[C@@H](O)[C@H]9O)[C@H]8O[C@ H]%10O[C@@H](CO)[C@H](O)[C@@H](O[C@@H]%1 1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]%11O)[ C@@H]%10O)[C@H](O)[C@H]7O)[C@@H](O)C[C@] 6(C)[C@H]5CC[C@@]4(C)[C@@H]3[C@H]2C; C[C @@H]1CC[C@]2([C@@H]([C@@H]3[C@H](O2)[C@H ]([C@H]4[C@]3(CC[C@H]5[C@@H]4CC[C@H]6[C@ @]5(C[C@@H]([C@H](C6)O[C@H]7[C@@H]([C@H] ([C@H]([C@H](O7)CO)O[C@@H]8[C@@H]([C@H]( [C@@H]([C@@H](O8)CO)O)O[C@H]9[C@@H]([C@@ H]([C@@H](CO9)O)O)O)O[C@@H]2[C@H]([C@@H] ([C@H]([C@@H](O2)CO)O)O[C@H]2[C@H]([C@@H ]([C@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)O) C)OC1; CC%11CCC1(C(C2C(O1)C(C3C4C(CCC23C )C5(C(CC4)CC(C(C5)O)OC6C(C(C(C(O6)CO)OC7 C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C( C(C(C(O9)CO)O)OC%10C(C(C(C(O%10)CO)O)O)O )O)O)O)C)O)C)OC%11 |
Digitonin; (2S,3S,4aR,5'R,6aR,8S,8aS,10S,11S,11aS,12R,14aS,14bS)-2,8-dihydroxy-5',11,12,14b-tetramethyloctadecahydrospiro[naphtho[1',2':6,7]cyclonona[1,2-b]furan-10,2'-oxan]-3-yl beta-D-idopyranosyl-(1-> 3)-beta-L-glucopyranosyl-(1-> 2)-[alpha-D-lyxopyranosyl-(1-> 3)]-alpha-L-gulopyranosyl-(1-> 4)-beta-D-glucopyranoside |
| 31583 | L0B CHEMBL122270 DB05137 ZINC000000001624 |
90 | C22 H27 N O2 | InChI=1S/C22H27NO2/c1-23- 19(15-21(24)17-9-4-2-5-10 -17)13-8-14-20(23)16-22(2 5)18-11-6-3-7-12-18/h2-7, 9-12,19-21,24H,8,13-16H2, 1H3/t19-,20+,21-/m0/s1; MXYUKLILVYORSK-HBMCJLEFSA-N |
CN1[C@@H](CCC[C@@H]1CC(=O)c2ccccc2)C[C@H ](O)c3ccccc3; CN1[C@@H](CCC[C@@H]1CC(=O) c2ccccc2)C[C@@H](c3ccccc3)O; O=C(c1ccccc 1)CC3N(C)C(CC(O)c2ccccc2)CCC3; CN1C(CCCC 1CC(=O)c2ccccc2)CC(c3ccccc3)O; CN1[CH](C CC[CH]1CC(=O)c2ccccc2)C[CH](O)c3ccccc3 |
Alpha-Lobeline |
| 31584 | L0C | 1 | C22 H22 F N6 O2 | InChI=1S/C22H21FN6O2/c23- 16-4-2-15(3-5-16)22(30)27 -19-12-24-28-20(19)21-25- 17-6-1-14(11-18(17)26-21) 13-29-7-9-31-10-8-29/h1-6 ,11-12H,7-10,13H2,(H,24,2 8)(H,25,26)(H,27,30)/p+1; AKIIIZOJWRPEPQ-UHFFFAOYSA-O |
c1cc(ccc1C(=O)Nc2c[nH]nc2c3[nH]c4cc(ccc4 n3)C[NH]5CCOCC5)F; Fc1ccc(cc1)C(=O)Nc2c[ nH]nc2c3[nH]c4cc(C[NH]5CCOCC5)ccc4n3 |
4-{[2-(4-{[(4-FLUOROPHENYL)CARBONYL]AMINO}-1H-PYRAZOL-3-YL)-1H-BENZIMIDAZOL-6-YL]METHYL}MORPHOLIN-4-IUM |
| 31585 | L0D CHEMBL495758 DB08065 ZINC000005687459 |
1 | C10 H8 N4 | InChI=1S/C10H8N4/c1-2-4-8 -7(3-1)12-10(13-8)9-5-6-1 1-14-9/h1-6H,(H,11,14)(H, 12,13); IYTGPPNUOLLGBE-UHFFFAOYSA-N |
n2c1c(cccc1)nc2c3nncc3; [nH]1ccc(n1)c2[n H]c3ccccc3n2; c1ccc2c(c1)[nH]c(n2)c3cc[n H]n3 |
2-(1H-pyrazol-3-yl)-1H-benzimidazole |
| 31586 | L0E | 1 | C22 H24 N7 O2 | InChI=1S/C22H23N7O2/c30-2 2(24-16-4-2-1-3-5-16)27-1 9-13-23-28-20(19)21-25-17 -7-6-15(12-18(17)26-21)14 -29-8-10-31-11-9-29/h1-7, 12-13H,8-11,14H2,(H,23,28 )(H,25,26)(H2,24,27,30)/p +1; SOTHNRIRXPUQEZ-UHFFFAOYSA-O |
O=C(Nc1ccccc1)Nc2c[nH]nc2c3[nH]c4ccc(C[N H]5CCOCC5)cc4n3; c1ccc(cc1)NC(=O)Nc2c[nH ]nc2c3[nH]c4ccc(cc4n3)C[NH]5CCOCC5 |
4-[(2-{4-[(PHENYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-5-YL)METHYL]MORPHOLIN-4-IUM |
| 31587 | L0F CHEMBL522891 DB08066 |
2 | C17 H13 N5 O | InChI=1S/C17H13N5O/c23-17 (11-6-2-1-3-7-11)21-14-10 -18-22-15(14)16-19-12-8-4 -5-9-13(12)20-16/h1-10H,( H,18,22)(H,19,20)(H,21,23 ); FPKSFXFWECAIBR-UHFFFAOYSA-N |
O=C(Nc1c[nH]nc1c2[nH]c3ccccc3n2)c4ccccc4 ; c1ccc(cc1)C(=O)Nc2c[nH]nc2c3[nH]c4cccc c4n3; O=C(Nc1c(nnc1)c2nc3ccccc3n2)c4cccc c4 |
N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE |
| 31588 | L0G | 1 | C19 H25 N7 O2 | InChI=1S/C19H23N7O2/c27-1 9(21-13-2-3-13)24-16-10-2 0-25-17(16)18-22-14-4-1-1 2(9-15(14)23-18)11-26-5-7 -28-8-6-26/h1,4,9-10,13H, 2-3,5-8,11H2,(H,20,25)(H, 22,23)(H2,21,24,27)/p+2; LOLPPWBBNUVNQZ-UHFFFAOYSA-P |
c1cc2c(cc1C[NH+]3CCOCC3)[nH]c([nH+]2)c4c (c[nH]n4)NC(=O)NC5CC5; O=C(NC1CC1)Nc2c[n H]nc2c3[nH]c4cc(C[NH+]5CCOCC5)ccc4[nH+]3 ; O=C(NC1CC1)Nc2cnnc2c4[nH+]c3ccc(cc3n4) C[NH+]5CCOCC5 |
2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-6-(MORPHOLIN-4-IUM-4-YLMETHYL)-1H-3,1-BENZIMIDAZOL-3-IUM |
| 31589 | L0H CHEMBL522891 DB08066 |
0 | C17 H13 N5 O | InChI=1S/C17H13N5O/c23-17 (11-6-2-1-3-7-11)21-14-10 -18-22-15(14)16-19-12-8-4 -5-9-13(12)20-16/h1-10H,( H,18,22)(H,19,20)(H,21,23 ); FPKSFXFWECAIBR-UHFFFAOYSA-N |
O=C(Nc1c[nH]nc1c2[nH]c3ccccc3n2)c4ccccc4 ; c1ccc(cc1)C(=O)Nc2c[nH]nc2c3[nH]c4cccc c4n3; O=C(c1ccccc1)Nc4cnnc4c2nc3c(n2)ccc c3 |
N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE |
| 31590 | L0I DB08067 |
1 | C19 H24 N7 O2 | InChI=1S/C19H23N7O2/c27-1 9(21-13-2-3-13)24-16-10-2 0-25-17(16)18-22-14-4-1-1 2(9-15(14)23-18)11-26-5-7 -28-8-6-26/h1,4,9-10,13H, 2-3,5-8,11H2,(H,20,25)(H, 22,23)(H2,21,24,27)/p+1; LOLPPWBBNUVNQZ-UHFFFAOYSA-O |
O=C(NC1CC1)Nc2cnnc2c4nc3ccc(cc3n4)C[NH+] 5CCOCC5; c1cc2c(cc1C[NH+]3CCOCC3)[nH]c(n 2)c4c(c[nH]n4)NC(=O)NC5CC5; O=C(NC1CC1)N c2c[nH]nc2c3[nH]c4cc(C[NH+]5CCOCC5)ccc4n 3 |
4-[(2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-6-YL)METHYL]MORPHOLIN-4-IUM |
| 31591 | L0J CHEMBL4467253 |
1 | C14 H22 N4 O4 S | InChI=1S/C14H22N4O4S/c15- 5-8-23(20,21)18-6-3-11(4- 7-18)16-14(19)12-9-13(22- 17-12)10-1-2-10/h9-11H,1- 8,15H2,(H,16,19); AMCHZZBLDUVCGF-UHFFFAOYSA-N |
c1c(onc1C(=O)NC2CCN(CC2)S(=O)(=O)CCN)C3C C3; C1CN(CCC1NC(=O)c3cc(C2CC2)on3)S(CCN) (=O)=O; NCC[S](=O)(=O)N1CCC(CC1)NC(=O)c2 cc(on2)C3CC3 |
N-{1-[(2-aminoethyl)sulfonyl]piperidin-4-yl}-5-cyclopropyl-1,2-oxazole-3-carboxamide |
| 31592 | L0K CHEMBL4451178 |
4 | C27 H26 N4 O5 S | InChI=1S/C27H26N4O5S/c1-3 6-25-11-10-20(37(34,35)31 -14-12-18-6-2-3-7-19(18)1 3-15-31)16-24(25)28-26(32 )17-23-21-8-4-5-9-22(21)2 7(33)30-29-23/h2-11,16H,1 2-15,17H2,1H3,(H,28,32)(H ,30,33); QNCBSZJYYJGVGP-UHFFFAOYSA-N |
COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S ](=O)(=O)N4CCc5ccccc5CC4; COc1ccc(cc1NC( =O)CC2=NNC(=O)c3c2cccc3)S(=O)(=O)N4CCc5c cccc5CC4 |
~{N}-[2-methoxy-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide |
| 31593 | L0M | 1 | C27 H21 N5 O2 | InChI=1S/C27H21N5O2/c1-18 -26-30-25(19-9-3-2-4-10-1 9)27(31(26)16-15-28-18)29 -24(33)17-32-20-11-5-7-13 -22(20)34-23-14-8-6-12-21 (23)32/h2-16H,17H2,1H3,(H ,29,33); YQDHGEPNDQLBRG-UHFFFAOYSA-N |
Cc1nccn2c(NC(=O)CN3c4ccccc4Oc5ccccc35)c( nc12)c6ccccc6; Cc1c2nc(c(n2ccn1)NC(=O)CN 3c4ccccc4Oc5c3cccc5)c6ccccc6; Cc1nccn2c1 nc(c2NC(=O)CN4c5ccccc5Oc3c4cccc3)c6ccccc 6 |
N-(8-methyl-2-phenylimidazo[1,2-a]pyrazin-3-yl)-2-(10H-phenoxazin-10-yl)acetamide |
| 31594 | L0N CHEMBL5220529 |
1 | C30 H36 N6 O2 | InChI=1S/C30H36N6O2/c1-5- 25(37)33-23-8-6-7-22(17-2 3)26-27-29(31-19-32-30(27 )38-18-20(2)3)34-28(26)21 -9-11-24(12-10-21)36-15-1 3-35(4)14-16-36/h6-12,17, 19-20H,5,13-16,18H2,1-4H3 ,(H,33,37)(H,31,32,34); GYFHWHMKICJOJM-UHFFFAOYSA-N |
CCC(=O)Nc1cccc(c1)c2c3c([nH]c2c4ccc(cc4) N5CCN(CC5)C)ncnc3OCC(C)C; CCC(=O)Nc1cccc (c1)c2c([nH]c3ncnc(OCC(C)C)c23)c4ccc(cc4 )N5CCN(C)CC5 |
~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide |
| 31595 | L0P ZINC000025737525 |
1 | C24 H20 N4 O2 S | InChI=1S/C24H20N4O2S/c1-1 6-8-7-13-27-23(16)26-22(1 7-9-3-2-4-10-17)24(27)25- 20(29)14-28-18-11-5-6-12- 19(18)31-15-21(28)30/h2-1 3H,14-15H2,1H3,(H,25,29); MSTWIUSEUCGNEI-UHFFFAOYSA-N |
Cc1cccn2c1nc(c2NC(=O)CN3c4ccccc4SCC3=O)c 5ccccc5; Cc1cccn2c(NC(=O)CN3C(=O)CSc4ccc cc34)c(nc12)c5ccccc5; Cc1cccn2c1nc(c2NC( =O)CN4C(CSc3c4cccc3)=O)c5ccccc5 |
N-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-2-(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide |
| 31596 | L0Q CHEMBL5220645 |
1 | C29 H34 N6 O2 | InChI=1S/C29H34N6O2/c1-5- 24(36)32-22-8-6-7-21(17-2 2)25-26-28(30-18-31-29(26 )37-19(2)3)33-27(25)20-9- 11-23(12-10-20)35-15-13-3 4(4)14-16-35/h6-12,17-19H ,5,13-16H2,1-4H3,(H,32,36 )(H,30,31,33); WLQUQTHWWMACGB-UHFFFAOYSA-N |
CCC(=O)Nc1cccc(c1)c2c([nH]c3ncnc(OC(C)C) c23)c4ccc(cc4)N5CCN(C)CC5; CCC(=O)Nc1ccc c(c1)c2c3c([nH]c2c4ccc(cc4)N5CCN(CC5)C)n cnc3OC(C)C |
~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-propan-2-yloxy-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide |
| 31597 | L0R CHEMBL3431692 ZINC000095920878 |
2 | C23 H26 N2 O3 | InChI=1S/C23H26N2O3/c26-2 2(17-28-20-10-2-1-3-11-20 )25-14-7-6-12-21(25)23(27 )24-15-13-18-8-4-5-9-19(1 8)16-24/h1-5,8-11,21H,6-7 ,12-17H2/t21-/m1/s1; CJQMUNJPWNNVDR-OAQYLSRUSA-N |
O=C(COc1ccccc1)N2CCCC[CH]2C(=O)N3CCc4ccc cc4C3; c1ccc(cc1)OCC(=O)N2CCCC[C@@H]2C(= O)N3CCc4ccccc4C3; O=C(COc1ccccc1)N2CCCC[ C@@H]2C(=O)N3CCc4ccccc4C3; c1ccc(cc1)OCC (=O)N2CCCCC2C(=O)N3CCc4ccccc4C3; O=C(N3C (C(=O)N2Cc1ccccc1CC2)CCCC3)COc4ccccc4 |
1-[(2R)-2-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)piperidin-1-yl]-2-phenoxyethanone |
| 31598 | L0S | 6 | C8 H19 N2 O2 P | InChI=1S/C8H19N2O2P/c1-6- 10(7-2)8(3)9-13(5,11)12-4 /h6-7H2,1-5H3/b9-8+/t13-/ m1/s1; YYUQHVXOVGFZEM-MMQHEFTJSA-N |
CCN(CC)C(=NP(=O)(C)OC)C; CCN(CC)/C(=N/[P @@](=O)(C)OC)/C; CCN(CC)C(C)=N[P](C)(=O) OC; COP(/N=C(/N(CC)CC)C)(=O)C; CCN(CC)C( C)=N[P@](C)(=O)OC |
methyl (R)-N-[(1E)-1-(diethylamino)ethylidene]-P-methylphosphonamidate; A-232 |
| 31599 | L0T | 1 | C82 H44 N16 O34 S8 | InChI=1S/C82H52N16O34S8/c 1-34(99)83-43-18-2-10-35- 59(133(109,110)111)26-51( 84-67(35)43)75(100)92-44- 19-3-11-36-60(134(112,113 )114)27-52(85-68(36)44)76 (101)93-45-20-4-12-37-61( 135(115,116)117)28-53(86- 69(37)45)77(102)94-46-21- 5-13-38-62(136(118,119)12 0)29-54(87-70(38)46)78(10 3)95-47-22-6-14-39-63(137 (121,122)123)30-55(88-71( 39)47)79(104)96-48-23-7-1 5-40-64(138(124,125)126)3 1-56(89-72(40)48)80(105)9 7-49-24-8-16-41-65(139(12 7,128)129)32-57(90-73(41) 49)81(106)98-50-25-9-17-4 2-66(140(130,131)132)33-5 8(82(107)108)91-74(42)50/ h2-33H,1H3,(H,83,99)(H,92 ,100)(H,93,101)(H,94,102) (H,95,103)(H,96,104)(H,97 ,105)(H,98,106)(H,107,108 )(H,109,110,111)(H,112,11 3,114)(H,115,116,117)(H,1 18,119,120)(H,121,122,123 )(H,124,125,126)(H,127,12 8,129)(H,130,131,132)/p-8; IHZXKZSCEKIUSH-UHFFFAOYSA-F |
CC(=O)Nc1cccc2c(cc(nc12)C(=O)Nc3cccc4c(c c(nc34)C(=O)Nc5cccc6c(cc(nc56)C(=O)Nc7cc cc8c(cc(nc78)C(=O)Nc9cccc%10c(cc(nc9%10) C(=O)Nc%11cccc%12c(cc(nc%11%12)C(=O)Nc%1 3cccc%14c(cc(nc%13%14)C(=O)Nc%15cccc%16c (cc(nc%15%16)C(O)=O)[S]([O-])(=O)=O)[S]( [O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O )=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]( [O-])(=O)=O)[S]([O-])(=O)=O; CC(=O)Nc1cc cc2c1nc(cc2S(=O)(=O)[O-])C(=O)Nc3cccc4c3 nc(cc4S(=O)(=O)[O-])C(=O)Nc5cccc6c5nc(cc 6S(=O)(=O)[O-])C(=O)Nc7cccc8c7nc(cc8S(=O )(=O)[O-])C(=O)Nc9cccc1c9nc(cc1S(=O)(=O) [O-])C(=O)Nc1cccc2c1nc(cc2S(=O)(=O)[O-]) C(=O)Nc1cccc2c1nc(cc2S(=O)(=O)[O-])C(=O) Nc1cccc2c1nc(cc2S(=O)(=O)[O-])C(=O)O |
8-acetamido-2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-carboxy-4-sulfonato-quinolin-8-yl)carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]quinoline-4-sulfonate |
| 31600 | L0W | 2 | C95 H182 N2 O25 P2 | InChI=1S/C95H182N2O25P2/c 1-8-14-20-26-32-38-39-45- 51-57-63-69-88(104)117-81 (67-61-55-49-43-36-30-24- 18-12-5)73-90(106)120-93- 91(97-86(102)72-80(66-60- 54-48-42-35-29-23-17-11-4 )116-87(103)68-62-56-50-4 4-37-31-25-19-13-6)95(119 -84(77-113-7)92(93)121-12 3(107,108)109)115-75-82(7 4-98)118-94(122-124(110,1 11)112)83(96-85(101)70-78 (99)64-58-52-46-40-33-27- 21-15-9-2)76-114-89(105)7 1-79(100)65-59-53-47-41-3 4-28-22-16-10-3/h78-84,91 -95,98-100H,8-77H2,1-7H3, (H,96,101)(H,97,102)(H2,1 07,108,109)(H2,110,111,11 2)/t78-,79-,80-,81-,82+,8 3-,84-,91-,92-,93-,94-,95 -/m1/s1; WFPYFXOOZWPZCO-PICFCIIGSA-N |
CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC( =O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP (=O)(O)O)COC)OC[C@H](CO)O[C@@H]([C@@H](C OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H ](CCCCCCCCCCC)O)OP(=O)(O)O)NC(=O)C[C@@H] (CCCCCCCCCCC)OC(=O)CCCCCCCCCCC; CCCCCCCC CCCCCC(=O)O[CH](CCCCCCCCCCC)CC(=O)O[CH]1 [CH](NC(=O)C[CH](CCCCCCCCCCC)OC(=O)CCCCC CCCCCC)[CH](OC[CH](CO)O[CH](O[P](O)(O)=O )[CH](COC(=O)C[CH](O)CCCCCCCCCCC)NC(=O)C [CH](O)CCCCCCCCCCC)O[CH](COC)[CH]1O[P](O )(O)=O; CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC )CC(=O)OC1C(C(OC(C1OP(=O)(O)O)COC)OCC(CO )OC(C(COC(=O)CC(CCCCCCCCCCC)O)NC(=O)CC(C CCCCCCCCCC)O)OP(=O)(O)O)NC(=O)CC(CCCCCCC CCCC)OC(=O)CCCCCCCCCCC; CCCCCCCCCCCCCC(= O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H ](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCC CCCCC)[C@H](OC[C@H](CO)O[C@H](O[P](O)(O) =O)[C@@H](COC(=O)C[C@H](O)CCCCCCCCCCC)NC (=O)C[C@H](O)CCCCCCCCCCC)O[C@H](COC)[C@H ]1O[P](O)(O)=O |
lipopolysaccharide fragment |