Search Ligand
Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 16401 |  A1IAP |
1 | C21 H25 N S | InChI=1S/C21H25NS/c1-3-15 -23-21(16-17-11-13-22(2)1 4-12-17)20-10-6-8-18-7-4- 5-9-19(18)20/h4-14,17,21H ,3,15-16H2,1-2H3/t21-/m0/ s1; BKPMCVBRTHNXHQ-NRFANRHFSA-N |
CCCS[CH](CC1C=CN(C)C=C1)c2cccc3ccccc23; CCCS[C@@H](CC1C=CN(C=C1)C)c2cccc3c2cccc3 ; CCCS[C@@H](CC1C=CN(C)C=C1)c2cccc3ccccc 23; CCCSC(CC1C=CN(C=C1)C)c2cccc3c2cccc3 |
1-methyl-4-[(2S)-2-naphthalen-1-yl-2-propylsulfanyl-ethyl]-4H-pyridine; CHITOTRIOSE |
| 16402 |  A1IAQ CHEMBL4460108 |
1 | C6 H11 N3 O | InChI=1S/C6H11N3O/c1-5-8- 4-6(7)9(5)2-3-10/h4,10H,2 -3,7H2,1H3; QIXFXNMDRJRTIJ-UHFFFAOYSA-N |
Cc1ncc(N)n1CCO; Cc1ncc(n1CCO)N | 2-(5-azanyl-2-methyl-imidazol-1-yl)ethanol |
| 16403 |  A1IAR |
1 | C8 H11 N3 O | InChI=1S/C8H11N3O/c1-3-4- 12-6-8-10-5-7(9)11(8)2/h1 ,5H,4,6,9H2,2H3; JGQPVNNBPSNUGF-UHFFFAOYSA-N |
Cn1c(N)cnc1COCC#C; Cn1c(cnc1COCC#C)N | 3-methyl-2-(prop-2-ynoxymethyl)imidazol-4-amine |
| 16404 |  A1IAS |
1 | C19 H20 N4 O2 | InChI=1S/C19H20N4O2/c24-1 9-9-8-14(23-18(19)13-22-2 5)5-3-4-11-20-17-10-12-21 -16-7-2-1-6-15(16)17/h1-2 ,6-10,12-13,24-25H,3-5,11 H2,(H,20,21); QBVIYHCPRAHKBD-UHFFFAOYSA-N |
c1ccc2c(c1)c(ccn2)NCCCCc3ccc(c(n3)/C=N\O )O; c1ccc2c(c1)c(ccn2)NCCCCc3ccc(c(n3)C= NO)O; O\N=C/c1nc(CCCCNc2ccnc3ccccc23)ccc 1O; ON=Cc1nc(CCCCNc2ccnc3ccccc23)ccc1O |
2-[(~{Z})-hydroxyiminomethyl]-6-[4-(quinolin-4-ylamino)butyl]pyridin-3-ol |
| 16405 |  A1IAT |
3 | C27 H29 N7 O5 S2 | InChI=1S/C27H29N7O5S2/c28 -15-16-4-1-5-17(12-16)19- 13-18-6-2-9-31-23(18)22(1 4-19)41(38,39)34-20-8-11- 40-24(20)25(35)33-21(26(3 6)37)7-3-10-32-27(29)30/h 1-2,4-6,8-9,11-14,21,34H, 3,7,10,15,28H2,(H,33,35)( H,36,37)(H4,29,30,32)/t21 -/m0/s1; FXBLSUJMVWPWDW-NRFANRHFSA-N |
NCc1cccc(c1)c2cc3cccnc3c(c2)[S](=O)(=O)N c4ccsc4C(=O)N[CH](CCCNC(N)=N)C(O)=O; c1c c(cc(c1)c2cc3cccnc3c(c2)S(=O)(=O)Nc4ccsc 4C(=O)NC(CCCNC(=N)N)C(=O)O)CN; [H]/N=C(/ N)\NCCC[C@@H](C(=O)O)NC(=O)c1c(ccs1)NS(= O)(=O)c2cc(cc3c2nccc3)c4cccc(c4)CN; NCc1 cccc(c1)c2cc3cccnc3c(c2)[S](=O)(=O)Nc4cc sc4C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |
(2~{S})-2-[[3-[[6-[3-(aminomethyl)phenyl]quinolin-8-yl]sulfonylamino]thiophen-2-yl]carbonylamino]-5-carbamimidamido-pentanoic acid |
| 16406 |  A1IAU |
1 | C13 H11 N O4 | InChI=1S/C13H11NO4/c14-12 -10(13(17)18)5-8(6-11(12) 16)7-2-1-3-9(15)4-7/h1-6, 15-16H,14H2,(H,17,18); FLFZIGXNPJELGO-UHFFFAOYSA-N |
c1cc(cc(c1)O)c2cc(c(c(c2)O)N)C(=O)O; Nc1 c(O)cc(cc1C(O)=O)c2cccc(O)c2 |
2-azanyl-5-(3-hydroxyphenyl)-3-oxidanyl-benzoic acid; 2-amino-3-hydroxy-5-(3-hydroxyphenyl)benzoic acid |
| 16407 |  A1IAV |
1 | C13 H10 F N O2 | InChI=1S/C13H10FNO2/c14-1 0-4-1-8(2-5-10)9-3-6-12(1 5)11(7-9)13(16)17/h1-7H,1 5H2,(H,16,17); LABCZPMWKVNMCE-UHFFFAOYSA-N |
c1cc(ccc1c2ccc(c(c2)C(=O)O)N)F; Nc1ccc(c c1C(O)=O)c2ccc(F)cc2 |
2-azanyl-5-(4-fluorophenyl)benzoic acid; 2-amino-5-(4-fluorophenyl)benzoic acid |
| 16408 |  A1IAW |
1 | C9 H11 N O3 | InChI=1S/C9H11NO3/c1-2-13 -7-5-3-4-6(8(7)10)9(11)12 /h3-5H,2,10H2,1H3,(H,11,1 2); XAMRRIIZJBMPND-UHFFFAOYSA-N |
CCOc1cccc(C(O)=O)c1N; CCOc1cccc(c1N)C(=O )O |
2-azanyl-3-ethoxy-benzoic acid; 2-amino-3-ethoxybenzoic acid |
| 16409 |  A1IAX |
1 | C7 H6 N2 O4 | InChI=1S/C7H6N2O4/c8-6-4( 7(10)11)2-1-3-5(6)9(12)13 /h1-3H,8H2,(H,10,11); JJPIVRWTAGQTPQ-UHFFFAOYSA-N |
c1cc(c(c(c1)[N+](=O)[O-])N)C(=O)O; Nc1c( cccc1[N+]([O-])=O)C(O)=O |
2-azanyl-3-nitro-benzoic acid; 2-amino-3-nitrobenzoic acid |
| 16410 |  A1IAY |
1 | C13 H11 N O3 | InChI=1S/C13H11NO3/c14-12 -5-4-9(7-11(12)13(16)17)8 -2-1-3-10(15)6-8/h1-7,15H ,14H2,(H,16,17); ZVZKDICKHCXFFL-UHFFFAOYSA-N |
Nc1ccc(cc1C(O)=O)c2cccc(O)c2; c1cc(cc(c1 )O)c2ccc(c(c2)C(=O)O)N |
2-azanyl-5-(3-hydroxyphenyl)benzoic acid; 2-amino-5-(3-hydroxyphenyl)benzoic acid |
| 16411 |  A1IAZ CHEMBL226838 |
1 | C20 H21 N3 O2 | InChI=1S/C20H21N3O2/c1-12 -6-5-7-14(21-12)18-17(22- 19(23-18)20(2,3)4)13-8-9- 15-16(10-13)25-11-24-15/h 5-10H,11H2,1-4H3,(H,22,23 ); WGZOTBUYUFBEPZ-UHFFFAOYSA-N |
Cc1cccc(n1)c2c([nH]c(n2)C(C)(C)C)c3ccc4c (c3)OCO4; Cc1cccc(n1)c2nc([nH]c2c3ccc4OC Oc4c3)C(C)(C)C |
2-[5-(1,3-benzodioxol-5-yl)-2-~{tert}-butyl-1~{H}-imidazol-4-yl]-6-methyl-pyridine |
| 16412 |  A1IB0 |
1 | C10 H13 Cl O3 | InChI=1S/C10H13ClO3/c1-2- 14-8(13)10-4-9(5-10,6-10) 7(12)3-11/h2-6H2,1H3/t9-, 10+; UNWFKVXFPGQEJB-AOOOYVTPSA-N |
CCOC(=O)C12CC(C1)(C2)C(=O)CCl | ethyl 3-ethanoylbicyclo[1.1.1]pentane-1-carboxylate |
| 16413 |  A1IB1 CHEMBL144129 |
2 | C12 H17 N | InChI=1S/C12H17N/c1-2-4-1 1(5-3-1)10-12-6-8-13-9-7- 12/h1-5,12-13H,6-10H2; ABGXADJDTPFFSZ-UHFFFAOYSA-N |
c1ccc(cc1)CC2CCNCC2; C1CC(CCN1)Cc2ccccc2 | 4-(phenylmethyl)piperidine |
| 16414 |  A1IB2 |
1 | C19 H24 F N3 | InChI=1S/C19H24FN3/c1-22- 9-11-23(12-10-22)15-16-5- 7-19(8-6-16)21-14-17-3-2- 4-18(20)13-17/h2-8,13,21H ,9-12,14-15H2,1H3; JPTKUCQNUDNVOG-UHFFFAOYSA-N |
CN1CCN(CC1)Cc2ccc(NCc3cccc(F)c3)cc2; CN1 CCN(CC1)Cc2ccc(cc2)NCc3cccc(c3)F |
~{N}-[(3-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline |
| 16415 |  A1IB3 |
1 | C20 H23 F3 N4 O6 | InChI=1S/C20H23F3N4O6/c21 -11-5-9(6-12(22)15(11)23) 13-7-27(25-24-13)16-17(30 )14(8-29)33-19(18(16)31)2 0(32)26(3-4-28)10-1-2-10/ h5-7,10,14,16-19,28-31H,1 -4,8H2/t14-,16+,17+,18-,1 9-/m1/s1; XFYVGVWUFSLCMZ-QFACEVIFSA-N |
OCCN(C1CC1)C(=O)[C@@H]2O[C@H](CO)[C@H](O )[C@@H]([C@H]2O)n3cc(nn3)c4cc(F)c(F)c(F) c4; c1c(cc(c(c1F)F)F)c2cn(nn2)C3C(C(OC(C 3O)C(=O)N(CCO)C4CC4)CO)O; c1c(cc(c(c1F)F )F)c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@ @H]3O)C(=O)N(CCO)C4CC4)CO)O; OCCN(C1CC1) C(=O)[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3 cc(nn3)c4cc(F)c(F)c(F)c4 |
(2~{R},3~{R},4~{S},5~{R},6~{R})-~{N}-cyclopropyl-~{N}-(2-hydroxyethyl)-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-2-carboxamide |
| 16416 |  A1IB4 |
1 | C22 H19 Cl2 F3 N4 O5 | InChI=1S/C22H19Cl2F3N4O5/ c1-30(12-5-10(23)4-11(24) 6-12)22(35)21-20(34)18(19 (33)16(8-32)36-21)31-7-15 (28-29-31)9-2-13(25)17(27 )14(26)3-9/h2-7,16,18-21, 32-34H,8H2,1H3/t16-,18+,1 9+,20-,21-/m1/s1; SEOMSSBVKBAYLW-OBJCFNGXSA-N |
CN(C(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@@H]( [C@H]1O)n2cc(nn2)c3cc(F)c(F)c(F)c3)c4cc( Cl)cc(Cl)c4; CN(C(=O)[CH]1O[CH](CO)[CH]( O)[CH]([CH]1O)n2cc(nn2)c3cc(F)c(F)c(F)c3 )c4cc(Cl)cc(Cl)c4; CN(c1cc(cc(c1)Cl)Cl)C (=O)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO )O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O; CN(c1cc (cc(c1)Cl)Cl)C(=O)C2C(C(C(C(O2)CO)O)n3cc (nn3)c4cc(c(c(c4)F)F)F)O |
(2~{R},3~{R},4~{S},5~{R},6~{R})-~{N}-[3,5-bis(chloranyl)phenyl]-6-(hydroxymethyl)-~{N}-methyl-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-2-carboxamide |
| 16417 |  A1IB5 CHEMBL5556345 |
1 | C16 H20 Cl N3 O2 | InChI=1S/C16H20ClN3O2/c1- 11-7-13(9-19(2)16(11)21)1 5-18-14(17)10-20(15)8-12- 3-5-22-6-4-12/h7,9-10,12H ,3-6,8H2,1-2H3; UEHOXEWBUJAXSW-UHFFFAOYSA-N |
CC1=CC(=CN(C1=O)C)c2nc(cn2CC3CCOCC3)Cl; CN1C=C(C=C(C)C1=O)c2nc(Cl)cn2CC3CCOCC3 |
5-[4-chloranyl-1-(oxan-4-ylmethyl)imidazol-2-yl]-1,3-dimethyl-pyridin-2-one |
| 16418 |  A1IB6 |
1 | C28 H27 N7 O6 S | InChI=1S/C28H27N7O6S/c1-3 -34(42(38,39)20-8-9-21(40 -2)19(11-20)12-29)15-22-2 4(36)25(37)28(41-22)35-14 -18(7-6-17-5-4-10-31-13-1 7)23-26(30)32-16-33-27(23 )35/h4-5,8-11,13-14,16,22 ,24-25,28,36-37H,3,15H2,1 -2H3,(H2,30,32,33); CNRYAFNRBRLDCL-UHFFFAOYSA-N |
CCN(C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cc(c 3c2ncnc3N)C#Cc4cccnc4)O)O)S(=O)(=O)c5ccc (c(c5)C#N)OC; CCN(C[CH]1O[CH]([CH](O)[CH ]1O)n2cc(C#Cc3cccnc3)c4c(N)ncnc24)[S](=O )(=O)c5ccc(OC)c(c5)C#N; CCN(C[C@H]1O[C@H ]([C@H](O)[C@@H]1O)n2cc(C#Cc3cccnc3)c4c( N)ncnc24)[S](=O)(=O)c5ccc(OC)c(c5)C#N; C CN(CC1C(C(C(O1)n2cc(c3c2ncnc3N)C#Cc4cccn c4)O)O)S(=O)(=O)c5ccc(c(c5)C#N)OC |
~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[4-azanyl-5-(2-pyridin-3-ylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-cyano-~{N}-ethyl-4-methoxy-benzenesulfonamide |
| 16419 |  A1IB7 |
1 | C9 H12 B O5 | InChI=1S/C9H12BO5/c11-8(5 -9(12)13)6-3-1-2-4-7(6)10 (14)15/h1-4,8,10-11,14-15 H,5H2,(H,12,13)/t8-/m0/s1; SFCLHBAJFJGXHL-QMMMGPOBSA-N |
[BH](c1ccccc1C(CC(=O)O)O)(O)O; O[BH](O)c 1ccccc1[C@@H](O)CC(O)=O; [BH](c1ccccc1[C @H](CC(=O)O)O)(O)O; O[BH](O)c1ccccc1[CH] (O)CC(O)=O |
[2-[(1~{S})-1,3-bis(oxidanyl)-3-oxidanylidene-propyl]phenyl]-bis(oxidanyl)-$l^{4}-borane |
| 16420 |  A1IB8 CHEMBL5095186 |
2 | C27 H25 F3 N8 O | InChI=1S/C27H25F3N8O/c1-1 5(2)37-13-20(27(28,29)30) 35-24(37)18-6-4-16(5-7-18 )12-38-25-19(11-34-38)10- 31-23(36-25)21-22(17-8-9- 17)32-14-33-26(21)39-3/h4 -7,10-11,13-15,17H,8-9,12 H2,1-3H3; KCBWAFJCKVKYHO-UHFFFAOYSA-N |
COc1ncnc(C2CC2)c1c3ncc4cnn(Cc5ccc(cc5)c6 nc(cn6C(C)C)C(F)(F)F)c4n3; CC(C)n1cc(nc1 c2ccc(cc2)Cn3c4c(cnc(n4)c5c(ncnc5OC)C6CC 6)cn3)C(F)(F)F |
6-(4-cyclopropyl-6-methoxy-pyrimidin-5-yl)-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine |
| 16421 |  A1IB9 |
2 | C9 H9 N O3 | InChI=1S/C9H9NO3/c11-7-1- 2-8-3-5-9(6-4-8)10(12)13/ h1-6,11H,7H2/b2-1+; LGXXEDSIJZHDBN-OWOJBTEDSA-N |
OCC=Cc1ccc(cc1)[N](=O)=O; c1cc(ccc1C=CCO )N(=O)=O; c1cc(ccc1/C=C/CO)N(=O)=O; OC/C =C/c1ccc(cc1)[N](=O)=O |
4-nitro-cinnamaldehyde; (~{E})-3-(4-nitrophenyl)prop-2-en-1-ol |
| 16422 |  A1IBA |
2 | C17 H15 N3 O | InChI=1S/C17H15N3O/c1-2-1 6(21)20-13-9-7-12(8-10-13 )17-14-5-3-4-6-15(14)18-1 1-19-17/h3-11H,2H2,1H3,(H ,20,21); MUOSBHKCWDCAKK-UHFFFAOYSA-N |
CCC(=O)Nc1ccc(cc1)c2c3ccccc3ncn2; CCC(=O )Nc1ccc(cc1)c2ncnc3ccccc23 |
N-(4-quinazolin-4-ylphenyl)propanamide |
| 16423 |  A1IBC CHEMBL5561451 |
1 | C10 H13 N O2 S | InChI=1S/C10H13NO2S/c12-1 4(13,11-8-9-6-7-9)10-4-2- 1-3-5-10/h1-5,9,11H,6-8H2; ZEEQKMBWAJJCNO-UHFFFAOYSA-N |
c1ccc(cc1)S(=O)(=O)NCC2CC2; O=[S](=O)(NC C1CC1)c2ccccc2 |
~{N}-(cyclopropylmethyl)benzenesulfonamide |
| 16424 |  A1IBD |
1 | C10 H16 N2 O2 S | InChI=1S/C10H16N2O2S/c1-8 -3-5-10(6-4-8)15(13,14)12 -7-9(2)11/h3-6,9,12H,7,11 H2,1-2H3/t9-/m0/s1; IDMMCFWFSJXQMU-VIFPVBQESA-N |
C[CH](N)CN[S](=O)(=O)c1ccc(C)cc1; C[C@H] (N)CN[S](=O)(=O)c1ccc(C)cc1; Cc1ccc(cc1) S(=O)(=O)NC[C@H](C)N; Cc1ccc(cc1)S(=O)(= O)NCC(C)N |
~{N}-[(2~{S})-2-azanylpropyl]-4-methyl-benzenesulfonamide |
| 16425 |  A1IBE |
2 | C9 H13 F N2 O3 S | InChI=1S/C9H13FN2O3S/c10- 8-3-1-2-4-9(8)16(14,15)12 -6-7(13)5-11/h1-4,7,12-13 H,5-6,11H2/t7-/m0/s1; XRJZVFBXOJFVLU-ZETCQYMHSA-N |
c1ccc(c(c1)F)S(=O)(=O)NCC(CN)O; c1ccc(c( c1)F)S(=O)(=O)NC[C@H](CN)O; NC[C@H](O)CN [S](=O)(=O)c1ccccc1F; NC[CH](O)CN[S](=O) (=O)c1ccccc1F |
~{N}-[(2~{S})-3-azanyl-2-oxidanyl-propyl]-2-fluoranyl-benzenesulfonamide |
| 16426 |  A1IBG |
1 | C9 H13 F N2 O3 S | InChI=1S/C9H13FN2O3S/c10- 8-3-1-2-4-9(8)16(14,15)12 -6-7(13)5-11/h1-4,7,12-13 H,5-6,11H2/t7-/m1/s1; XRJZVFBXOJFVLU-SSDOTTSWSA-N |
c1ccc(c(c1)F)S(=O)(=O)NC[C@@H](CN)O; c1c cc(c(c1)F)S(=O)(=O)NCC(CN)O; NC[CH](O)CN [S](=O)(=O)c1ccccc1F; NC[C@@H](O)CN[S](= O)(=O)c1ccccc1F |
~{N}-[(2~{R})-3-azanyl-2-oxidanyl-propyl]-2-fluoranyl-benzenesulfonamide |
| 16427 |  A1IBI CHEMBL146855 |
1 | C11 H17 N O | InChI=1S/C11H17NO/c1-8-5- 4-6-9(2)11(8)13-7-10(3)12 /h4-6,10H,7,12H2,1-3H3/t1 0-/m0/s1; VLPIATFUUWWMKC-JTQLQIEISA-N |
Cc1cccc(c1OC[C@H](C)N)C; C[CH](N)COc1c(C )cccc1C; Cc1cccc(c1OCC(C)N)C; C[C@H](N)C Oc1c(C)cccc1C |
(2~{S})-1-(2,6-dimethylphenoxy)propan-2-amine |
| 16428 |  A1IBJ |
2 | C11 H10 Cl N7 O | InChI=1S/C11H10ClN7O/c1-2 0-10-7(12)2-5(3-14-10)16- 8-6-4-15-19-9(6)18-11(13) 17-8/h2-4H,1H3,(H4,13,15, 16,17,18,19); LSTTVYOLIIXOOG-UHFFFAOYSA-N |
COc1c(cc(cn1)Nc2c3cn[nH]c3nc(n2)N)Cl; CO c1ncc(Nc2nc(N)nc3[nH]ncc23)cc1Cl |
~{N}4-(5-chloranyl-6-methoxy-pyridin-3-yl)-1~{H}-pyrazolo[3,4-d]pyrimidine-4,6-diamine |
| 16429 |  A1IBK |
1 | C6 H7 N5 S | InChI=1S/C6H7N5S/c1-2-8-3 -4(9-2)10-6(7)11-5(3)12/h 1H3,(H4,7,8,9,10,11,12); VFPBXHBKDUKYRE-UHFFFAOYSA-N |
Cc1[nH]c2C(=S)N=C(N)Nc2n1; Cc1[nH]c2c(n1 )NC(=NC2=S)N |
2-azanyl-8-methyl-3,7-dihydropurine-6-thione |
| 16430 |  A1IBL |
3 | C8 H11 N5 S | InChI=1S/C8H11N5S/c1-2-3- 4-10-5-6(11-4)12-8(9)13-7 (5)14/h2-3H2,1H3,(H4,9,10 ,11,12,13,14); KOEKGQWQJZRMPH-UHFFFAOYSA-N |
CCCc1[nH]c2c(n1)NC(=NC2=S)N; CCCc1[nH]c2 C(=S)N=C(N)Nc2n1 |
2-azanyl-8-propyl-3,7-dihydropurine-6-thione |
| 16431 |  A1IBM |
1 | C34 H56 O4 | InChI=1S/C34H56O4/c1-22-2 4(19-26(35)21-31(22)36)12 -11-23-9-7-17-34(6)29(23) 13-14-30(34)27(10-8-16-32 (2,3)37)28-20-25(28)15-18 -33(4,5)38/h11-12,25-31,3 5-38H,1,7-10,13-21H2,2-6H 3/b23-11+,24-12-/t25-,26+ ,27+,28-,29+,30-,31+,34+/ m1/s1; IKZQBCYVSWLJFE-OGUMBUAASA-N |
C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3= C)O)O)/[C@@H]1CC[C@@H]2[C@@H](CCCC(C)(C) O)[C@@H]4C[C@H]4CCC(C)(C)O; CC(C)(O)CCC[ CH]([CH]1C[CH]1CCC(C)(C)O)[CH]2CC[CH]3C( CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C; CC 12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C(CCCC (C)(C)O)C4CC4CCC(C)(C)O; CC(C)(O)CCC[C@@ H]([C@@H]1C[C@H]1CCC(C)(C)O)[C@H]2CC[C@H ]3\C(CCC[C@]23C)=C\C=C4\C[C@@H](O)C[C@H] (O)C4=C |
(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{S})-5-methyl-1-[(1~{R},2~{R})-2-(3-methyl-3-oxidanyl-butyl)cyclopropyl]-5-oxidanyl-hexyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
| 16432 |  A1IBN |
1 | C18 H22 N2 O2 | InChI=1S/C18H22N2O2/c1-5- 13-9-16(10-14(6-2)18(13)2 2-4)20-19-15-8-7-12(3)17( 21)11-15/h7-11,21H,5-6H2, 1-4H3/b20-19-; BEBLURJWHJAXSU-VXPUYCOJSA-N |
CCc1cc(cc(CC)c1OC)N=Nc2ccc(C)c(O)c2; CCc 1cc(cc(c1OC)CC)/N=N\c2ccc(c(c2)O)C; CCc1 cc(cc(c1OC)CC)N=Nc2ccc(c(c2)O)C |
5-[(~{Z})-(3,5-diethyl-4-methoxy-phenyl)diazenyl]-2-methyl-phenol |
| 16433 |  A1IBO CHEMBL5562071 |
1 | C18 H20 F2 N2 O2 S | InChI=1S/C18H20F2N2O2S/c1 -12(2)13-5-4-6-14(7-13)18 (21)11-22(3)25(23,24)17-9 -15(19)8-16(20)10-17/h4-1 0,18H,1,11,21H2,2-3H3/t18 -/m0/s1; UBWQUDPTHTZTJA-SFHVURJKSA-N |
CC(=C)c1cccc(c1)[C@H](CN(C)S(=O)(=O)c2cc (cc(c2)F)F)N; CN(C[CH](N)c1cccc(c1)C(C)= C)[S](=O)(=O)c2cc(F)cc(F)c2; CN(C[C@H](N )c1cccc(c1)C(C)=C)[S](=O)(=O)c2cc(F)cc(F )c2; CC(=C)c1cccc(c1)C(CN(C)S(=O)(=O)c2c c(cc(c2)F)F)N |
~{N}-[(2~{R})-2-azanyl-2-(3-prop-1-en-2-ylphenyl)ethyl]-3,5-bis(fluoranyl)-~{N}-methyl-benzenesulfonamide |
| 16434 |  A1IBP CHEMBL5565566 |
1 | C15 H16 F2 N2 O2 S | InChI=1S/C15H16F2N2O2S/c1 -19(10-15(18)11-5-3-2-4-6 -11)22(20,21)14-8-12(16)7 -13(17)9-14/h2-9,15H,10,1 8H2,1H3/t15-/m0/s1; FNCHZOWWNSAAOH-HNNXBMFYSA-N |
CN(CC(c1ccccc1)N)S(=O)(=O)c2cc(cc(c2)F)F ; CN(C[CH](N)c1ccccc1)[S](=O)(=O)c2cc(F) cc(F)c2; CN(C[C@H](N)c1ccccc1)[S](=O)(=O )c2cc(F)cc(F)c2; CN(C[C@@H](c1ccccc1)N)S (=O)(=O)c2cc(cc(c2)F)F |
~{N}-[(2~{R})-2-azanyl-2-phenyl-ethyl]-3,5-bis(fluoranyl)-~{N}-methyl-benzenesulfonamide |
| 16435 |  A1IBQ CHEMBL5563549 |
1 | C14 H14 F2 N2 O2 S | InChI=1S/C14H14F2N2O2S/c1 5-11-6-12(16)8-13(7-11)21 (19,20)18-9-14(17)10-4-2- 1-3-5-10/h1-8,14,18H,9,17 H2/t14-/m1/s1; FPOUFZSSRLIPGZ-CQSZACIVSA-N |
c1ccc(cc1)C(CNS(=O)(=O)c2cc(cc(c2)F)F)N; N[CH](CN[S](=O)(=O)c1cc(F)cc(F)c1)c2ccc cc2; N[C@H](CN[S](=O)(=O)c1cc(F)cc(F)c1) c2ccccc2; c1ccc(cc1)[C@@H](CNS(=O)(=O)c2 cc(cc(c2)F)F)N |
~{N}-[(2~{S})-2-azanyl-2-phenyl-ethyl]-3,5-bis(fluoranyl)benzenesulfonamide |
| 16436 |  A1IBR CHEMBL5560175 |
1 | C15 H16 F2 N2 O2 S | InChI=1S/C15H16F2N2O2S/c1 -19(10-15(18)11-5-3-2-4-6 -11)22(20,21)14-8-12(16)7 -13(17)9-14/h2-9,15H,10,1 8H2,1H3/t15-/m1/s1; FNCHZOWWNSAAOH-OAHLLOKOSA-N |
CN(C[C@@H](N)c1ccccc1)[S](=O)(=O)c2cc(F) cc(F)c2; CN(CC(c1ccccc1)N)S(=O)(=O)c2cc( cc(c2)F)F; CN(C[CH](N)c1ccccc1)[S](=O)(= O)c2cc(F)cc(F)c2; CN(C[C@H](c1ccccc1)N)S (=O)(=O)c2cc(cc(c2)F)F |
~{N}-[(2~{S})-2-azanyl-2-phenyl-ethyl]-3,5-bis(fluoranyl)-~{N}-methyl-benzenesulfonamide |
| 16437 |  A1IBS |
1 | C19 H24 F N3 | InChI=1S/C19H24FN3/c1-22- 10-12-23(13-11-22)15-16-6 -8-18(9-7-16)21-14-17-4-2 -3-5-19(17)20/h2-9,21H,10 -15H2,1H3; GFWGMYAJMIQTFM-UHFFFAOYSA-N |
CN1CCN(CC1)Cc2ccc(cc2)NCc3ccccc3F; CN1CC N(CC1)Cc2ccc(NCc3ccccc3F)cc2 |
~{N}-[(2-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline |
| 16438 |  A1IBT |
1 | C7 H6 O2 Se | InChI=1S/C7H6O2Se/c8-7(9) 5-3-1-2-4-6(5)10/h1-4,10H ,(H,8,9); UYXHJPFMESJIIY-UHFFFAOYSA-N |
OC(=O)c1ccccc1[SeH]; c1ccc(c(c1)C(=O)O)[ SeH] |
2-selanylbenzoic acid; 2-hydroselenobenzoic acid |
| 16439 |  A1IBU |
2 | C6 H8 O5 | InChI=1S/C6H8O5/c7-1-4-6( 10)5(9)3(8)2-11-4/h2,4,6- 8,10H,1H2/t4-,6-/m1/s1; CLDKGBMTBWSEPC-INEUFUBQSA-N |
OC[CH]1OC=C(O)C(=O)[CH]1O; C1=C(C(=O)[C@ @H]([C@H](O1)CO)O)O; C1=C(C(=O)C(C(O1)CO )O)O; OC[C@H]1OC=C(O)C(=O)[C@@H]1O |
2-hydroxy-3-keto-glucal; (2~{R},3~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-2,3-dihydropyran-4-one |
| 16440 |  A1IBV CHEMBL5560615 |
1 | C17 H16 Cl N3 O | InChI=1S/C17H16ClN3O/c1-1 2-8-14(10-20(2)17(12)22)1 6-19-15(18)11-21(16)9-13- 6-4-3-5-7-13/h3-8,10-11H, 9H2,1-2H3; NCQBXRVQMFGJAV-UHFFFAOYSA-N |
CN1C=C(C=C(C)C1=O)c2nc(Cl)cn2Cc3ccccc3; CC1=CC(=CN(C1=O)C)c2nc(cn2Cc3ccccc3)Cl |
5-(1-benzyl-4-chloro-1H-imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one |
| 16441 |  A1IBW |
2 | C12 H11 F3 N2 O | InChI=1S/C12H11F3N2O/c1-1 7-10(6-11(16-17)12(13,14) 15)9-5-3-2-4-8(9)7-18/h2- 6,18H,7H2,1H3; HLMRFDCLSUXVQC-UHFFFAOYSA-N |
Cn1c(cc(n1)C(F)(F)F)c2ccccc2CO; Cn1nc(cc 1c2ccccc2CO)C(F)(F)F |
[2-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanol |
| 16442 |  A1IBX |
1 | C8 H7 F3 N2 O S | InChI=1S/C8H7F3N2OS/c9-8( 10,11)4-14-6-2-1-5(3-13-6 )7(12)15/h1-3H,4H2,(H2,12 ,15); BZHZAGDMGSMJNO-UHFFFAOYSA-N |
NC(=S)c1ccc(OCC(F)(F)F)nc1; c1cc(ncc1C(= S)N)OCC(F)(F)F |
6-[2,2,2-tris(fluoranyl)ethoxy]pyridine-3-carbothioamide |
| 16443 |  A1IBY |
2 | C13 H11 Cl N2 O | InChI=1S/C13H11ClN2O/c14- 11-5-3-4-10(8-11)13(17)16 -9-12-6-1-2-7-15-12/h1-8H ,9H2,(H,16,17); YVYDSKIWKFBNOT-UHFFFAOYSA-N |
Clc1cccc(c1)C(=O)NCc2ccccn2; c1ccnc(c1)C NC(=O)c2cccc(c2)Cl |
3-chloranyl-~{N}-(pyridin-2-ylmethyl)benzamide |
| 16444 |  A1IBZ |
1 | C22 H32 Cl2 N4 O5 S | InChI=1S/C22H32Cl2N4O5S/c 1-12(34-15-7-8-16(23)17(2 4)11-15)10-19(31)26-9-5-4 -6-18(27-14(3)30)22(33)28 -20(13(2)29)21(25)32/h7-8 ,11-13,18,20,29H,4-6,9-10 H2,1-3H3,(H2,25,32)(H,26, 31)(H,27,30)(H,28,33)/t12 -,13-,18+,20+/m1/s1; PZIOZQBDPHFMJJ-SCZMSBHTSA-N |
CC(CC(=O)NCCCCC(C(=O)NC(C(C)O)C(=O)N)NC( =O)C)Sc1ccc(c(c1)Cl)Cl; C[C@H](CC(=O)NCC CC[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N) NC(=O)C)Sc1ccc(c(c1)Cl)Cl; C[C@@H](O)[C@ H](NC(=O)[C@H](CCCCNC(=O)C[C@@H](C)Sc1cc c(Cl)c(Cl)c1)NC(C)=O)C(N)=O; C[CH](O)[CH ](NC(=O)[CH](CCCCNC(=O)C[CH](C)Sc1ccc(Cl )c(Cl)c1)NC(C)=O)C(N)=O |
(2~{S})-2-acetamido-~{N}-[(2~{S},3~{R})-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]-6-[[(3~{R})-3-(3,4-dichlorophenyl)sulfanylbutanoyl]amino]hexanamide |
| 16445 |  A1IC0 |
0 | C13 H19 N5 O4 | InChI=1S/C13H19N5O4/c1-17 (2)11-8-12(15-5-14-11)18( 6-16-8)13-10(21-3)9(20)7( 4-19)22-13/h5-7,9-10,13,1 9-20H,4H2,1-3H3/t7-,9-,10 -,13-/m1/s1; IPRQAJTUSRLECG-QYVSTXNMSA-N |
CO[CH]1[CH](O)[CH](CO)O[CH]1n2cnc3c(ncnc 23)N(C)C; CO[C@@H]1[C@H](O)[C@@H](CO)O[C @H]1n2cnc3c(ncnc23)N(C)C; CN(C)c1c2c(ncn 1)n(cn2)C3C(C(C(O3)CO)O)OC; CN(C)c1c2c(n cn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C O)O)OC |
(2~{R},3~{R},4~{R},5~{R})-5-[6-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxy-oxolan-3-ol |
| 16446 |  A1IC1 |
0 | C11 H17 N2 O9 P | InChI=1S/C11H17N2O9P/c1-1 2-7(14)3-4-13(11(12)16)10 -9(20-2)8(15)6(22-10)5-21 -23(17,18)19/h3-4,6,8-10, 15H,5H2,1-2H3,(H2,17,18,1 9)/t6-,8-,9-,10-/m1/s1; DXHZPCMDHBXXMJ-PEBGCTIMSA-N |
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[ C@H]1N2C=CC(=O)N(C)C2=O; CN1C(=O)C=CN(C1 =O)C2C(C(C(O2)COP(=O)(O)O)O)OC; CN1C(=O) C=CN(C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)C OP(=O)(O)O)O)OC; CO[CH]1[CH](O)[CH](CO[P ](O)(O)=O)O[CH]1N2C=CC(=O)N(C)C2=O |
[(2~{R},3~{R},4~{R},5~{R})-4-methoxy-5-[3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite |
| 16447 |  A1IC3 |
1 | C18 H28 N8 O7 | InChI=1S/C18H28N8O7/c19-8 (17(29)30)1-3-25(4-2-9(20 )18(31)32)5-10-12(27)13(2 8)16(33-10)26-7-24-11-14( 21)22-6-23-15(11)26/h6-10 ,12-13,16,27-28H,1-5,19-2 0H2,(H,29,30)(H,31,32)(H2 ,21,22,23)/t8-,9-,10-,12+ ,13+,16?/m0/s1; DTJNOPJPESXLEA-WONPEBRPSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)CN(CC[C@@H](C(=O)O)N)CC[C@@H](C(= O)O)N)O)O)N; N[C@@H](CCN(CC[C@H](N)C(O)= O)C[C@@H]1O[C@@H]([C@H](O)[C@@H]1O)n2cnc 3c(N)ncnc23)C(O)=O; c1nc(c2c(n1)n(cn2)C3 C(C(C(O3)CN(CCC(C(=O)O)N)CCC(C(=O)O)N)O) O)N; N[CH](CCN(CC[CH](N)C(O)=O)C[CH]1O[C H]([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-[(3~{S})-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]amino]-2-azanyl-butanoic acid |
| 16448 |  A1IC4 |
2 | C24 H34 Cl N9 O10 | InChI=1S/C24H34ClN9O10/c2 5-23-29-7-14(33-23)18(37) 17(22(41)42)34-20(39)12(4 -10-6-27-9-30-10)31-19(38 )13(5-11(35)8-44-24(26)43 )32-21(40)16-15(36)2-1-3- 28-16/h6-7,9,11-13,15-18, 28,35-37H,1-5,8H2,(H2,26, 43)(H,27,30)(H,29,33)(H,3 1,38)(H,32,40)(H,34,39)(H ,41,42)/t11-,12-,13-,15+, 16-,17-,18+/m0/s1; MPRVLYUMDIXCGD-XYYQMEIKSA-N |
NC(=O)OC[CH](O)C[CH](NC(=O)[CH]1NCCC[CH] 1O)C(=O)N[CH](Cc2c[nH]cn2)C(=O)N[CH]([CH ](O)c3c[nH]c(Cl)n3)C(O)=O; c1c(nc[nH]1)C C(C(=O)NC(C(c2c[nH]c(n2)Cl)O)C(=O)O)NC(= O)C(CC(COC(=O)N)O)NC(=O)C3C(CCCN3)O; c1c (nc[nH]1)C[C@@H](C(=O)N[C@@H]([C@@H](c2c [nH]c(n2)Cl)O)C(=O)O)NC(=O)[C@H](C[C@@H] (COC(=O)N)O)NC(=O)[C@@H]3[C@@H](CCCN3)O; NC(=O)OC[C@@H](O)C[C@H](NC(=O)[C@H]1NCC C[C@H]1O)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N [C@@H]([C@H](O)c3c[nH]c(Cl)n3)C(O)=O |
(2S,3S)-2-[[(2S)-2-[[(2S,4S)-5-aminocarbonyloxy-4-oxidanyl-2-[[(2S,3R)-3-oxidanylpiperidin-2-yl]carbonylamino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(2-chloranyl-1H-imidazol-4-yl)-3-oxidanyl-propanoic acid |
| 16449 |  A1IC5 |
1 | C20 H34 N8 O5 | InChI=1S/C20H34N8O5/c1-2- 3-11(21)4-6-27(7-5-12(22) 20(31)32)8-13-15(29)16(30 )19(33-13)28-10-26-14-17( 23)24-9-25-18(14)28/h9-13 ,15-16,19,29-30H,2-8,21-2 2H2,1H3,(H,31,32)(H2,23,2 4,25)/t11-,12-,13-,15+,16 +,19?/m0/s1; CVZJWTGASWYLLH-MUQIURABSA-N |
CCC[C@@H](CCN(CC[C@@H](C(=O)O)N)C[C@@H]1 [C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O )N; CCC[C@H](N)CCN(CC[C@H](N)C(O)=O)C[C@ @H]1O[C@@H]([C@H](O)[C@@H]1O)n2cnc3c(N)n cnc23; CCCC(CCN(CCC(C(=O)O)N)CC1C(C(C(O1 )n2cnc3c2ncnc3N)O)O)N; CCC[CH](N)CCN(CC[ CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n 2cnc3c(N)ncnc23 |
(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~{S})-3-azanylhexyl]amino]-2-azanyl-butanoic acid |
| 16450 |  A1IC6 |
1 | C25 H36 N8 O5 | InChI=1S/C25H36N8O5/c26-1 7(25(36)37)8-12-32(11-4-9 -28-10-7-16-5-2-1-3-6-16) 13-18-20(34)21(35)24(38-1 8)33-15-31-19-22(27)29-14 -30-23(19)33/h1-3,5-6,14- 15,17-18,20-21,24,28,34-3 5H,4,7-13,26H2,(H,36,37)( H2,27,29,30)/t17-,18+,20+ ,21+,24+/m0/s1; RUEKXDREIULVAB-XCPBYIKRSA-N |
N[C@@H](CCN(CCCNCCc1ccccc1)C[C@H]2O[C@H] ([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)= O; c1ccc(cc1)CCNCCCN(CCC(C(=O)O)N)CC2C(C (C(O2)n3cnc4c3ncnc4N)O)O; c1ccc(cc1)CCNC CCN(CC[C@@H](C(=O)O)N)C[C@@H]2[C@H]([C@H ]([C@@H](O2)n3cnc4c3ncnc4N)O)O; N[CH](CC N(CCCNCCc1ccccc1)C[CH]2O[CH]([CH](O)[CH] 2O)n3cnc4c(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-(2-phenylethylamino)propyl]amino]-2-azanyl-butanoic acid |
| 16451 |  A1IC7 |
1 | C23 H32 N8 O5 | InChI=1S/C23H32N8O5/c24-1 4(13-4-2-1-3-5-13)6-8-30( 9-7-15(25)23(34)35)10-16- 18(32)19(33)22(36-16)31-1 2-29-17-20(26)27-11-28-21 (17)31/h1-5,11-12,14-16,1 8-19,22,32-33H,6-10,24-25 H2,(H,34,35)(H2,26,27,28) /t14-,15-,16+,18+,19+,22+ /m0/s1; WFYLGDBSFNZEJJ-FMLXRRIPSA-N |
c1ccc(cc1)C(CCN(CCC(C(=O)O)N)CC2C(C(C(O2 )n3cnc4c3ncnc4N)O)O)N; N[CH](CCN(CC[CH]( N)c1ccccc1)C[CH]2O[CH]([CH](O)[CH]2O)n3c nc4c(N)ncnc34)C(O)=O; c1ccc(cc1)[C@H](CC N(CC[C@@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]( [C@@H](O2)n3cnc4c3ncnc4N)O)O)N; N[C@@H]( CCN(CC[C@H](N)c1ccccc1)C[C@H]2O[C@H]([C@ H](O)[C@@H]2O)n3cnc4c(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~{S})-3-azanyl-3-phenyl-propyl]amino]-2-azanyl-butanoic acid |
| 16452 |  A1IC8 |
1 | C18 H30 N8 O5 | InChI=1S/C18H30N8O5/c1-9( 19)2-4-25(5-3-10(20)18(29 )30)6-11-13(27)14(28)17(3 1-11)26-8-24-12-15(21)22- 7-23-16(12)26/h7-11,13-14 ,17,27-28H,2-6,19-20H2,1H 3,(H,29,30)(H2,21,22,23)/ t9-,10+,11-,13-,14-,17-/m 1/s1; JCTIKIALCXLLSR-QGGMLDPDSA-N |
C[C@@H](N)CCN(CC[C@H](N)C(O)=O)C[C@H]1O[ C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; C[C@H](CCN(CC[C@@H](C(=O)O)N)C[C@@H]1[C@ H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N; C[CH](N)CCN(CC[CH](N)C(O)=O)C[CH]1O[CH] ([CH](O)[CH]1O)n2cnc3c(N)ncnc23; CC(CCN( CCC(C(=O)O)N)CC1C(C(C(O1)n2cnc3c2ncnc3N) O)O)N |
(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~{R})-3-azanylbutyl]amino]-2-azanyl-butanoic acid |
| 16453 |  A1IC9 |
2 | C16 H12 F3 N O3 | InChI=1S/C16H12F3NO3/c17- 16(18,19)14-8-4-2-6-12(14 )10-23-20-9-11-5-1-3-7-13 (11)15(21)22/h1-9H,10H2,( H,21,22)/b20-9+; ADUIAKGKEUWNAN-AWQFTUOYSA-N |
OC(=O)c1ccccc1/C=N/OCc2ccccc2C(F)(F)F; O C(=O)c1ccccc1C=NOCc2ccccc2C(F)(F)F; c1cc c(c(c1)CO/N=C/c2ccccc2C(=O)O)C(F)(F)F; c 1ccc(c(c1)CON=Cc2ccccc2C(=O)O)C(F)(F)F |
2-[(~{E})-[2-(trifluoromethyl)phenyl]methoxyiminomethyl]benzoic acid |
| 16454 |  A1ICA |
2 | C9 H9 Cl O | InChI=1S/C9H9ClO/c10-9-5- 3-8(4-6-9)2-1-7-11/h1-6,1 1H,7H2/b2-1+; HFMHVOCTLZMPRY-OWOJBTEDSA-N |
c1cc(ccc1/C=C/CO)Cl; c1cc(ccc1C=CCO)Cl; OCC=Cc1ccc(Cl)cc1; OC\C=C\c1ccc(Cl)cc1 |
(2E)-3-(4-chlorophenyl)prop-2-enal; (~{E})-3-(4-chlorophenyl)prop-2-en-1-ol |
| 16455 |  A1ICB |
0 | C13 H15 Cl N2 O3 | InChI=1S/C13H15ClN2O3/c1- 7-2-3-10(14)9(4-7)12(17)1 6-8-5-11(13(18)19)15-6-8/ h2-4,8,11,15H,5-6H2,1H3,( H,16,17)(H,18,19)/t8-,11- /m0/s1; CDPJCMBIFVJJSG-KWQFWETISA-N |
Cc1ccc(Cl)c(c1)C(=O)N[CH]2CN[CH](C2)C(O) =O; Cc1ccc(c(c1)C(=O)N[C@H]2C[C@H](NC2)C (=O)O)Cl; Cc1ccc(c(c1)C(=O)NC2CC(NC2)C(= O)O)Cl; Cc1ccc(Cl)c(c1)C(=O)N[C@@H]2CN[C @@H](C2)C(O)=O |
(2S,4S)-4-[(2-chloranyl-5-methyl-phenyl)carbonylamino]pyrrolidine-2-carboxylic acid |
| 16456 |  A1ICC |
0 | C15 H15 N3 O3 | InChI=1S/C15H15N3O3/c19-1 4(18-10-7-12(15(20)21)17- 8-10)13-11-4-2-1-3-9(11)5 -6-16-13/h1-6,10,12,17H,7 -8H2,(H,18,19)(H,20,21)/t 10-,12-/m0/s1; YSZQDCGERCFDSB-JQWIXIFHSA-N |
c1ccc2c(c1)ccnc2C(=O)N[C@H]3C[C@H](NC3)C (=O)O; OC(=O)[CH]1C[CH](CN1)NC(=O)c2nccc 3ccccc23; c1ccc2c(c1)ccnc2C(=O)NC3CC(NC3 )C(=O)O; OC(=O)[C@@H]1C[C@@H](CN1)NC(=O) c2nccc3ccccc23 |
(2S,4S)-4-(isoquinolin-1-ylcarbonylamino)pyrrolidine-2-carboxylic acid |
| 16457 |  A1ICD |
2 | C24 H29 N5 Ni O6 S | InChI=1S/C24H27N5O2S.Ni.2 H2O.2O/c1-29(20(30)7-3-2- 6-19-23-18(14-32-19)27-24 (31)28-23)13-16-10-12-26- 22-17(16)9-8-15-5-4-11-25 -21(15)22;;;;;/h4-5,8-12, 18-19,23H,2-3,6-7,13-14H2 ,1H3,(H2,27,28,31);;2*1H2 ;;/q;+4;;;2*-1/p-2/t18-,1 9-,23-;;;;;/m0...../s1; FBTOJTGKJUIUQP-ZJHXQHFDSA-L |
CN(Cc1cc[n+]2c3c1ccc4c3[n+](ccc4)[Ni]2(O )(O)([O-])[O-])C(=O)CCCC[C@H]5[C@@H]6[C@ H](CS5)NC(=O)N6; CN(Cc1cc[n+]2c3c1ccc4cc c[n+](c34)[Ni]2(O)(O)([O-])[O-])C(=O)CCC C[C@@H]5SC[C@@H]6NC(=O)N[C@H]56; CN(Cc1c c[n+]2c3c1ccc4c3[n+](ccc4)[Ni]2(O)(O)([O -])[O-])C(=O)CCCCC5C6C(CS5)NC(=O)N6; CN( Cc1cc[n+]2c3c1ccc4ccc[n+](c34)[Ni]2(O)(O )([O-])[O-])C(=O)CCCC[CH]5SC[CH]6NC(=O)N [CH]56 |
N-methyl-N-[(4,4,6,6-tetrahydroxy-4,6-dioxido-1,3,3a,5,6a-tetrahydrothien[3,4-d]imidazol-4-ium-2-yl)methyl]-5-(2,4,4-trihydroxy-2-keto-3,3a,5,6-tetrahydro-1H-thien[3,4-d]imidazol-4-ium-6-yl |
| 16458 |  A1ICE |
2 | C16 H15 N O4 | InChI=1S/C16H15NO4/c1-20- 15-5-3-2-4-14(15)11-21-17 -10-12-6-8-13(9-7-12)16(1 8)19/h2-10H,11H2,1H3,(H,1 8,19)/b17-10-; ODQLHMZOMGQUQG-YVLHZVERSA-N |
COc1ccccc1CO\N=C/c2ccc(cc2)C(O)=O; COc1c cccc1CON=Cc2ccc(cc2)C(=O)O; COc1ccccc1CO /N=C\c2ccc(cc2)C(=O)O; COc1ccccc1CON=Cc2 ccc(cc2)C(O)=O |
4-[(~{Z})-(2-methoxyphenyl)methoxyiminomethyl]benzoic acid |
| 16459 |  A1ICF |
2 | C15 H12 Cl N O3 | InChI=1S/C15H12ClNO3/c16- 14-8-4-2-6-12(14)10-20-17 -9-11-5-1-3-7-13(11)15(18 )19/h1-9H,10H2,(H,18,19)/ b17-9+; PCLMKKSPQIKZFL-RQZCQDPDSA-N |
OC(=O)c1ccccc1\C=N\OCc2ccccc2Cl; c1ccc(c (c1)CON=Cc2ccccc2C(=O)O)Cl; OC(=O)c1cccc c1C=NOCc2ccccc2Cl |
2-[(2-chlorophenyl)methoxyiminomethyl]benzoic acid; (E)-2-((((2-chlorobenzyl)oxy)imino)methyl)benzoic acid |
| 16460 |  A1ICG |
2 | C21 H21 Br N2 O4 | InChI=1S/C21H21BrN2O4/c1- 12-8-15(22)4-6-17(12)23-1 9(26)11-24(3)10-14-9-20(2 7)28-21-13(2)18(25)7-5-16 (14)21/h4-9,25H,10-11H2,1 -3H3,(H,23,26); VRVRPZJTYVPJNC-UHFFFAOYSA-N |
Cc1cc(ccc1NC(=O)CN(C)CC2=CC(=O)Oc3c2ccc( c3C)O)Br; CN(CC(=O)Nc1ccc(Br)cc1C)CC2=CC (=O)Oc3c(C)c(O)ccc23 |
~{N}-(4-bromanyl-2-methyl-phenyl)-2-[methyl-[(8-methyl-7-oxidanyl-2-oxidanylidene-chromen-4-yl)methyl]amino]ethanamide |
| 16461 |  A1ICH |
1 | C19 H23 F2 N3 | InChI=1S/C19H23F2N3/c1-23 -8-10-24(11-9-23)14-15-2- 6-18(7-3-15)22-13-16-4-5- 17(20)12-19(16)21/h2-7,12 ,22H,8-11,13-14H2,1H3; KZQGQNIDRAAHOA-UHFFFAOYSA-N |
CN1CCN(CC1)Cc2ccc(NCc3ccc(F)cc3F)cc2; CN 1CCN(CC1)Cc2ccc(cc2)NCc3ccc(cc3F)F |
~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline |
| 16462 |  A1ICJ CHEMBL1257073 DB12020 |
2 | C19 H15 F3 N2 O3 | InChI=1S/C19H15F3N2O3/c20 -19(21,22)9-3-1-8(2-4-9)1 6(25)23-24-17(26)14-10-5- 6-11(13-7-12(10)13)15(14) 18(24)27/h1-6,10-15H,7H2, (H,23,25); CSKDFZIMJXRJGH-UHFFFAOYSA-N |
c1cc(ccc1C(=O)NN2C(=O)[C@@H]3[C@@H]4C=C[ C@H]([C@@H]3C2=O)[C@@H]5[C@H]4C5)C(F)(F) F; FC(F)(F)c1ccc(cc1)C(=O)NN2C(=O)[CH]3[ CH]4C=C[CH]([CH]5C[CH]45)[CH]3C2=O; FC(F )(F)c1ccc(cc1)C(=O)NN2C(=O)[C@@H]3[C@@H] 4C=C[C@@H]([C@H]5C[C@@H]45)[C@@H]3C2=O; c1cc(ccc1C(=O)NN2C(=O)C3C4C=CC(C3C2=O)C5 C4C5)C(F)(F)F |
Tecovirimat; ~{N}-[(1~{R},2~{R},6~{S},7~{S},8~{S},10~{R})-3,5-bis(oxidanylidene)-4-azatetracyclo[5.3.2.0^{2,6}.0^{8,10}]dodec-11-en-4-yl]-4-(trifluoromethyl)benzamide |
| 16463 |  A1ICK |
4 | C24 H29 F2 N5 O2 S | InChI=1S/C24H29F2N5O2S/c1 -14(24(32)33)9-15-5-6-20( 34-4)19(10-15)28-23-18(12 -27)17(22(25)26)11-21(29- 23)31-8-7-16(13-31)30(2)3 /h5-6,10-11,14,16,22H,7-9 ,13H2,1-4H3,(H,28,29)(H,3 2,33)/t14-,16-/m0/s1; LPDOIXPRZOWBJV-HOCLYGCPSA-N |
CC(Cc1ccc(c(c1)Nc2c(c(cc(n2)N3CCC(C3)N(C )C)C(F)F)C#N)SC)C(=O)O; CSc1ccc(C[C@H](C )C(O)=O)cc1Nc2nc(cc(C(F)F)c2C#N)N3CC[C@@ H](C3)N(C)C; CSc1ccc(C[CH](C)C(O)=O)cc1N c2nc(cc(C(F)F)c2C#N)N3CC[CH](C3)N(C)C; C [C@@H](Cc1ccc(c(c1)Nc2c(c(cc(n2)N3CC[C@@ H](C3)N(C)C)C(F)F)C#N)SC)C(=O)O |
(2~{S})-3-[3-[[4-[bis(fluoranyl)methyl]-3-cyano-6-[(3~{S})-3-(dimethylamino)pyrrolidin-1-yl]pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]-2-methyl-propanoic acid |
| 16464 |  A1ICN |
2 | C26 H24 Cl F N2 O3 | InChI=1S/C26H24ClFN2O3/c1 -32-20-11-9-16(25(29)31)2 3(24(20)28)22-17-14-26(21 -8-5-13-30-21,15-6-3-2-4- 7-15)33-19(17)12-10-18(22 )27/h2-4,6-7,9-12,21,30H, 5,8,13-14H2,1H3,(H2,29,31 )/t21-,26-/m0/s1; ICQIMDKJYGSHPF-LVXARBLLSA-N |
COc1ccc(C(N)=O)c(c1F)c2c(Cl)ccc3O[C@](Cc 23)([C@@H]4CCCN4)c5ccccc5; COc1ccc(c(c1F )c2c(ccc3c2CC(O3)(c4ccccc4)C5CCCN5)Cl)C( =O)N; COc1ccc(C(N)=O)c(c1F)c2c(Cl)ccc3O[ C](Cc23)([CH]4CCCN4)c5ccccc5; COc1ccc(c( c1F)c2c(ccc3c2C[C@](O3)(c4ccccc4)[C@@H]5 CCCN5)Cl)C(=O)N |
2-[(2~{S})-5-chloranyl-2-phenyl-2-[(2~{S})-pyrrolidin-2-yl]-3~{H}-1-benzofuran-4-yl]-3-fluoranyl-4-methoxy-benzamide |
| 16465 |  A1ICO |
2 | C34 H37 N7 O3 S | InChI=1S/C34H37N7O3S/c1-3 8-15-9-27-31(38)37-23-41( 33(27)43)22-34(44)11-17-4 0(18-12-34)32(42)26-10-16 -39(20-28(26)24-5-3-2-4-6 -24)21-30-36-19-29(45-30) 25-7-13-35-14-8-25/h2-9,1 3-15,19,23,26,28,44H,10-1 2,16-18,20-22H2,1H3/t26-, 28+/m1/s1; RRXAAUXUWASHNO-IAPPQJPRSA-N |
Cn1ccc2C(=O)N(CC3(O)CCN(CC3)C(=O)[CH]4CC N(C[CH]4c5ccccc5)Cc6sc(cn6)c7ccncc7)C=Nc 12; Cn1ccc2C(=O)N(CC3(O)CCN(CC3)C(=O)[C@ @H]4CCN(C[C@H]4c5ccccc5)Cc6sc(cn6)c7ccnc c7)C=Nc12; Cn1ccc2c1N=CN(C2=O)CC3(CCN(CC 3)C(=O)[C@@H]4CCN(C[C@H]4c5ccccc5)Cc6ncc (s6)c7ccncc7)O; Cn1ccc2c1N=CN(C2=O)CC3(C CN(CC3)C(=O)C4CCN(CC4c5ccccc5)Cc6ncc(s6) c7ccncc7)O |
7-methyl-3-[[4-oxidanyl-1-[(3~{R},4~{R})-3-phenyl-1-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one |
| 16466 |  A1ICP |
2 | C23 H34 N6 O7 | InChI=1S/C23H34N6O7/c1-23 (2,3)36-22(35)28-15-10-25 -11-29(21(15)34)16(8-12-4 -5-12)20(33)27-14(17(30)1 8(24)31)9-13-6-7-26-19(13 )32/h10-14,16-17,30H,4-9H 2,1-3H3,(H2,24,31)(H,26,3 2)(H,27,33)(H,28,35)/t13- ,14+,16-,17+/m0/s1; QIVRQJJOLGOJTC-HDEZJCGLSA-N |
CC(C)(C)OC(=O)NC1=CN=CN(C1=O)[C@@H](CC2C C2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(C(=O)N )O; CC(C)(C)OC(=O)NC1=CN=CN([C@@H](CC2CC 2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)C (N)=O)C1=O; CC(C)(C)OC(=O)NC1=CN=CN(C1=O )C(CC2CC2)C(=O)NC(CC3CCNC3=O)C(C(=O)N)O; CC(C)(C)OC(=O)NC1=CN=CN([CH](CC2CC2)C(= O)N[CH](C[CH]3CCNC3=O)[CH](O)C(N)=O)C1=O |
~{tert}-butyl ~{N}-[1-[(2~{S})-1-[[(2~{S})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-6-oxidanylidene-pyrimidin-5-yl]carbamate |
| 16467 |  A1ICR |
2 | O51 V20 | InChI=1S/51O.20V/q32*-2;1 9*-1;20*+4; UMGUOOQNHDXOEA-UHFFFAOYSA-N |
[O-2]=[V+4]12[O-2][V+4]34(=[O-])[O-2][V+ 4]56(=[O-])[O-2][V+4]78(=[O-])[O-2]3[V+4 ]93(=[O-])[O-2]7[V+4]7(=[O-])[O-2][V+4]% 10%11(=[O-])[O-2]9[V+4]9(=[O-])([O-2]43) [O-2]1[V+4]1(=[O-])([O-2]9%10)[O-2][V+4] 3(=[O-])([O-2]%11)[O-2]4[V+4](=[O-])([O- 2]7[V+4]7(=[O-])[O-2]8[V+4]89(=[O-])[O-2 ]7[V+4]4(=[O-])[O-2]3[V+4]3(=[O-])([O-2] 8)[O-2]1[V+4]1(=[O-])[O-2]2[V+4](=[O-])( [O-2]5[V+4](=[O-])([O-2]31)[O-2]69)[O-2] [V+4](=[O-])(=[O-])([O-2])[O-2])[O-2][V+ 4](=[O-2])(=[O-2])([O-2])[O-2]; [O-].[O- ].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O- ].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O- ].[O-].[O--].[O--].[O--].[O--].[V+4][O-- ][V+4]1[O--][V+4][O--][V+4]2[O--][V+4]3[ O--][V+4][O--][V+4]4([O--][V+4]([O--][V+ 4])[O--][V+4](=[O--])=[O--])[O--][V+4]5[ O--][V+4][O--][V+4][O--][V+4]([O--]3)[O- -][V+4]([O--][V+4])([O--]1)[O--][V+4]6[O --][V+4]([O--]5)[O--][V+4]([O--]2)([O--] [V+4](=[O--])[O--]6)[O--]4 |
Polyoxidovanadate complex; VUF-6884 |
| 16468 |  A1ICS |
2 | C27 H30 N4 O4 | InChI=1S/C27H30N4O4/c1-29 -23(32)12-11-21(24(29)19- 7-3-2-4-8-19)26(34)30-15- 13-27(35,14-16-30)17-31-1 8-28-22-10-6-5-9-20(22)25 (31)33/h2-10,18,21,24,35H ,11-17H2,1H3/t21-,24+/m0/ s1; LFWWCQUMVDUXSY-XUZZJYLKSA-N |
CN1C(C(CCC1=O)C(=O)N2CCC(CC2)(CN3C=Nc4cc ccc4C3=O)O)c5ccccc5; CN1[C@@H]([C@H](CCC 1=O)C(=O)N2CCC(O)(CC2)CN3C=Nc4ccccc4C3=O )c5ccccc5; CN1[CH]([CH](CCC1=O)C(=O)N2CC C(O)(CC2)CN3C=Nc4ccccc4C3=O)c5ccccc5; CN 1[C@@H]([C@H](CCC1=O)C(=O)N2CCC(CC2)(CN3 C=Nc4ccccc4C3=O)O)c5ccccc5 |
3-[[1-[(2~{S},3~{S})-1-methyl-6-oxidanylidene-2-phenyl-piperidin-3-yl]carbonyl-4-oxidanyl-piperidin-4-yl]methyl]quinazolin-4-one |
| 16469 |  A1ICT |
2 | C34 H37 N7 O3 S | InChI=1S/C34H37N7O3S/c1-3 8-13-9-28-31(38)37-23-41( 33(28)43)21-34(44)11-15-4 0(16-12-34)32(42)27-10-14 -39(20-29(27)24-5-3-2-4-6 -24)19-26-7-8-30(45-26)25 -17-35-22-36-18-25/h2-9,1 3,17-18,22-23,27,29,44H,1 0-12,14-16,19-21H2,1H3/t2 7-,29+/m1/s1; NZZFXHIASCZNOO-PXJZQJOASA-N |
Cn1ccc2c1N=CN(C2=O)CC3(CCN(CC3)C(=O)C4CC N(CC4c5ccccc5)Cc6ccc(s6)c7cncnc7)O; Cn1c cc2C(=O)N(CC3(O)CCN(CC3)C(=O)[C@@H]4CCN( C[C@H]4c5ccccc5)Cc6sc(cc6)c7cncnc7)C=Nc1 2; Cn1ccc2c1N=CN(C2=O)CC3(CCN(CC3)C(=O)[ C@@H]4CCN(C[C@H]4c5ccccc5)Cc6ccc(s6)c7cn cnc7)O; Cn1ccc2C(=O)N(CC3(O)CCN(CC3)C(=O )[CH]4CCN(C[CH]4c5ccccc5)Cc6sc(cc6)c7cnc nc7)C=Nc12 |
7-methyl-3-[[4-oxidanyl-1-[(3~{R},4~{R})-3-phenyl-1-[(5-pyrimidin-5-ylthiophen-2-yl)methyl]piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one |
| 16470 |  A1ICU |
2 | C27 H31 N3 O3 | InChI=1S/C27H31N3O3/c31-2 5(22-11-5-4-10-21(22)20-8 -2-1-3-9-20)29-16-14-27(3 3,15-17-29)18-30-19-28-24 -13-7-6-12-23(24)26(30)32 /h1-3,6-9,12-13,19,21-22, 33H,4-5,10-11,14-18H2/t21 -,22+/m0/s1; FPRPKRNRTCFBRF-FCHUYYIVSA-N |
c1ccc(cc1)C2CCCCC2C(=O)N3CCC(CC3)(CN4C=N c5ccccc5C4=O)O; OC1(CCN(CC1)C(=O)[CH]2CC CC[CH]2c3ccccc3)CN4C=Nc5ccccc5C4=O; OC1( CCN(CC1)C(=O)[C@@H]2CCCC[C@H]2c3ccccc3)C N4C=Nc5ccccc5C4=O; c1ccc(cc1)[C@@H]2CCCC [C@H]2C(=O)N3CCC(CC3)(CN4C=Nc5ccccc5C4=O )O |
3-[[4-oxidanyl-1-[(1~{R},2~{R})-2-phenylcyclohexyl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one |
| 16471 |  A1ICV |
4 | C33 H36 N4 O3 | InChI=1S/C33H36N4O3/c38-3 1(27-15-18-35(21-25-9-3-1 -4-10-25)22-29(27)26-11-5 -2-6-12-26)36-19-16-33(40 ,17-20-36)23-37-24-34-30- 14-8-7-13-28(30)32(37)39/ h1-14,24,27,29,40H,15-23H 2/t27-,29+/m0/s1; IVQSXYDLXVYPHO-LMSSTIIKSA-N |
OC1(CCN(CC1)C(=O)[CH]2CCN(C[CH]2c3ccccc3 )Cc4ccccc4)CN5C=Nc6ccccc6C5=O; c1ccc(cc1 )CN2CCC(C(C2)c3ccccc3)C(=O)N4CCC(CC4)(CN 5C=Nc6ccccc6C5=O)O; c1ccc(cc1)CN2CC[C@@H ]([C@H](C2)c3ccccc3)C(=O)N4CCC(CC4)(CN5C =Nc6ccccc6C5=O)O; OC1(CCN(CC1)C(=O)[C@H] 2CCN(C[C@@H]2c3ccccc3)Cc4ccccc4)CN5C=Nc6 ccccc6C5=O |
3-[[4-oxidanyl-1-[(3~{S},4~{S})-3-phenyl-1-(phenylmethyl)piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one |
| 16472 |  A1ICW |
2 | C34 H38 N4 O3 | InChI=1S/C34H38N4O3/c39-3 2(37-21-17-34(41,18-22-37 )24-38-25-35-31-14-8-7-13 -29(31)33(38)40)28-16-20- 36(19-15-26-9-3-1-4-10-26 )23-30(28)27-11-5-2-6-12- 27/h1-14,25,28,30,41H,15- 24H2/t28-,30+/m1/s1; RLVSZASCPMMLKY-DGPALRBDSA-N |
c1ccc(cc1)CCN2CCC(C(C2)c3ccccc3)C(=O)N4C CC(CC4)(CN5C=Nc6ccccc6C5=O)O; c1ccc(cc1) CCN2CC[C@H]([C@@H](C2)c3ccccc3)C(=O)N4CC C(CC4)(CN5C=Nc6ccccc6C5=O)O; OC1(CCN(CC1 )C(=O)[C@@H]2CCN(CCc3ccccc3)C[C@H]2c4ccc cc4)CN5C=Nc6ccccc6C5=O; OC1(CCN(CC1)C(=O )[CH]2CCN(CCc3ccccc3)C[CH]2c4ccccc4)CN5C =Nc6ccccc6C5=O |
3-[[4-oxidanyl-1-[(3~{R},4~{R})-3-phenyl-1-(2-phenylethyl)piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one |
| 16473 |  A1ICX |
2 | C36 H38 N6 O5 S | InChI=1S/C36H38N6O5S/c1-3 9-16-11-27-32(39)38-23-42 (34(27)44)22-36(46)13-18- 40(19-14-36)33(43)25-12-1 7-41(21-28(25)24-6-4-3-5- 7-24)35(45)31-9-8-30(48-3 1)26-10-15-37-20-29(26)47 -2/h3-11,15-16,20,23,25,2 8,46H,12-14,17-19,21-22H2 ,1-2H3/t25-,28+/m1/s1; YORMIOZUKCOGFP-NAKRPHOHSA-N |
COc1cnccc1c2sc(cc2)C(=O)N3CC[CH]([CH](C3 )c4ccccc4)C(=O)N5CCC(O)(CC5)CN6C=Nc7n(C) ccc7C6=O; COc1cnccc1c2sc(cc2)C(=O)N3CC[C @H]([C@@H](C3)c4ccccc4)C(=O)N5CCC(O)(CC5 )CN6C=Nc7n(C)ccc7C6=O; Cn1ccc2c1N=CN(C2= O)CC3(CCN(CC3)C(=O)[C@@H]4CCN(C[C@H]4c5c cccc5)C(=O)c6ccc(s6)c7ccncc7OC)O; Cn1ccc 2c1N=CN(C2=O)CC3(CCN(CC3)C(=O)C4CCN(CC4c 5ccccc5)C(=O)c6ccc(s6)c7ccncc7OC)O |
3-[[1-[(3~{R},4~{R})-1-[5-(3-methoxypyridin-4-yl)thiophen-2-yl]carbonyl-3-phenyl-piperidin-4-yl]carbonyl-4-oxidanyl-piperidin-4-yl]methyl]-7-methyl-pyrrolo[2,3-d]pyrimidin-4-one |
| 16474 |  A1ID0 |
4 | C17 H25 F3 N2 O4 S2 | InChI=1S/C17H25F3N2O4S2/c 1-3-5-11(6-4-2)7-8-22-9-1 0-27(23,24)17-13(19)12(18 )16(28(21,25)26)14(20)15( 17)22/h11H,3-10H2,1-2H3,( H2,21,25,26); BFSGZHXGPMXLFZ-UHFFFAOYSA-N |
CCCC(CCC)CCN1CCS(=O)(=O)c2c1c(c(c(c2F)F) S(=O)(=O)N)F; CCCC(CCC)CCN1CC[S](=O)(=O) c2c(F)c(F)c(c(F)c12)[S](N)(=O)=O |
5,7,8-tris(fluoranyl)-1,1-bis(oxidanylidene)-4-(3-propylhexyl)-2,3-dihydro-1$l^{6},4-benzothiazine-6-sulfonamide |
| 16475 |  A1ID2 |
1 | C24 H23 N3 O4 S | InChI=1S/C24H23N3O4S/c28- 21-14-5-1-2-6-15(14)22(29 )17-11-13(8-9-16(17)21)23 (30)25-10-4-3-7-19-20-18( 12-32-19)26-24(31)27-20/h 1-2,5-6,8-9,11,18-20H,3-4 ,7,10,12H2,(H,25,30)(H2,2 6,27,31)/t18-,19-,20-/m0/ s1; ISFDLFAYCAKKAR-UFYCRDLUSA-N |
O=C1N[CH]2CS[CH](CCCCNC(=O)c3ccc4C(=O)c5 ccccc5C(=O)c4c3)[CH]2N1; O=C1N[C@H]2CS[C @@H](CCCCNC(=O)c3ccc4C(=O)c5ccccc5C(=O)c 4c3)[C@H]2N1; c1ccc2c(c1)C(=O)c3ccc(cc3C 2=O)C(=O)NCCCCC4C5C(CS4)NC(=O)N5; c1ccc2 c(c1)C(=O)c3ccc(cc3C2=O)C(=O)NCCCC[C@H]4 [C@@H]5[C@H](CS4)NC(=O)N5 |
~{N}-[4-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-9,10-bis(oxidanylidene)anthracene-2-carboxamide |
| 16476 |  A1ID3 |
3 | C15 H15 N3 O | InChI=1S/C15H15N3O/c16-6- 5-12-13-8-11(19)3-4-14(13 )18-15(12)10-2-1-7-17-9-1 0/h1-4,7-9,18-19H,5-6,16H 2; CRBZVVVWGMWAMJ-UHFFFAOYSA-N |
c1cc(cnc1)c2c(c3cc(ccc3[nH]2)O)CCN; NCCc 1c([nH]c2ccc(O)cc12)c3cccnc3 |
3-(2-azanylethyl)-2-pyridin-3-yl-1~{H}-indol-5-ol |
| 16477 |  A1ID5 |
0 | C13 H17 N5 O7 P | InChI=1S/C13H16N5O7P/c1-2 -3-17-5-16-11(14)8-12(17) 18(6-15-8)13-10(20)9(19)7 (25-13)4-24-26(21,22)23/h 1,5-7,9-10,13-14,19-20H,3 -4H2,(H2,21,22,23)/p+1/t7 -,9-,10-,13-/m1/s1; STQVXBAAZLTCOR-QYVSTXNMSA-O |
Nc1nc[n+](CC#C)c2n(cnc12)[CH]3O[CH](CO[P ](O)(O)=O)[CH](O)[CH]3O; C#CC[n+]1cnc(c2 c1n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N; Nc 1nc[n+](CC#C)c2n(cnc12)[C@@H]3O[C@H](CO[ P](O)(O)=O)[C@@H](O)[C@H]3O; C#CC[n+]1cn c(c2c1n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3 )COP(=O)(O)O)O)O)N |
N3-propargyl adenosine-5'-monophosphate; [(2R,3S,4R,5R)-5-(6-azanyl-3-prop-2-ynyl-purin-3-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
| 16478 |  A1ID6 |
15 | C5 H9 F O4 | InChI=1S/C5H9FO4/c6-5-4(9 )3(8)2(7)1-10-5/h2-5,7-9H ,1H2/t2-,3+,4-,5+/m1/s1; WHVNYMMWPUHYES-LECHCGJUSA-N |
C1[C@H]([C@@H]([C@H]([C@H](O1)F)O)O)O; C 1C(C(C(C(O1)F)O)O)O; O[CH]1CO[CH](F)[CH] (O)[CH]1O; O[C@@H]1CO[C@H](F)[C@H](O)[C@ H]1O |
1-fluoro-D-xylopyranose |
| 16479 |  A1ID8 |
2 | C24 H26 Br F2 N3 O2 | InChI=1S/C24H26BrF2N3O2/c 1-32-22-7-6-20-24(30-22)1 7(8-9-28-20)21(31)12-14-2 -4-16(5-3-14)29-13-15-10- 18(26)23(25)19(27)11-15/h 6-11,14,16,21,29,31H,2-5, 12-13H2,1H3/t14-,16-,21-/ m0/s1; RCLQISQKEHCDJQ-HTZUNMPGSA-N |
COc1ccc2c(n1)c(ccn2)C(CC3CCC(CC3)NCc4cc( c(c(c4)F)Br)F)O; COc1ccc2nccc([C@@H](O)C [C@@H]3CC[C@H](CC3)NCc4cc(F)c(Br)c(F)c4) c2n1; COc1ccc2c(n1)c(ccn2)[C@H](CC3CCC(C C3)NCc4cc(c(c(c4)F)Br)F)O; COc1ccc2nccc( [CH](O)C[CH]3CC[CH](CC3)NCc4cc(F)c(Br)c( F)c4)c2n1 |
(1~{S})-2-[4-[[4-bromanyl-3,5-bis(fluoranyl)phenyl]methylamino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol |
| 16480 |  A1ID9 |
2 | C24 H26 Br F2 N3 O2 | InChI=1S/C24H26BrF2N3O2/c 1-32-22-7-6-20-24(30-22)1 7(8-9-28-20)21(31)12-14-2 -4-16(5-3-14)29-13-15-10- 18(26)23(25)19(27)11-15/h 6-11,14,16,21,29,31H,2-5, 12-13H2,1H3/t14-,16-,21-/ m1/s1; RCLQISQKEHCDJQ-IUSZMWJPSA-N |
COc1ccc2c(n1)c(ccn2)C(CC3CCC(CC3)NCc4cc( c(c(c4)F)Br)F)O; COc1ccc2nccc([C@H](O)C[ C@@H]3CC[C@H](CC3)NCc4cc(F)c(Br)c(F)c4)c 2n1; COc1ccc2c(n1)c(ccn2)[C@@H](CC3CCC(C C3)NCc4cc(c(c(c4)F)Br)F)O; COc1ccc2nccc( [CH](O)C[CH]3CC[CH](CC3)NCc4cc(F)c(Br)c( F)c4)c2n1 |
(1~{R})-2-[4-[[4-bromanyl-3,5-bis(fluoranyl)phenyl]methylamino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol |
| 16481 |  A1IDA |
1 | C16 H12 N4 S | InChI=1S/C16H12N4S/c1-20- 9-6-14(19-20)13-2-3-15-16 (18-13)12(10-21-15)11-4-7 -17-8-5-11/h2-10H,1H3; LXGOVQVQBLFWHN-UHFFFAOYSA-N |
Cn1ccc(n1)c2ccc3c(n2)c(cs3)c4ccncc4; Cn1 ccc(n1)c2ccc3scc(c4ccncc4)c3n2 |
5-(1-methylpyrazol-3-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridine |
| 16482 |  A1IDB |
1 | C16 H12 N4 S | InChI=1S/C16H12N4S/c1-20- 9-12(8-18-20)14-2-3-15-16 (19-14)13(10-21-15)11-4-6 -17-7-5-11/h2-10H,1H3; YILJPZBPSVVVEP-UHFFFAOYSA-N |
Cn1cc(cn1)c2ccc3c(n2)c(cs3)c4ccncc4; Cn1 cc(cn1)c2ccc3scc(c4ccncc4)c3n2 |
5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridine |
| 16483 |  A1IDC |
1 | C15 H13 N5 S2 | InChI=1S/C15H13N5S2/c1-9- 7-20(2)19-15(9)18-13-4-3- 12-14(17-13)10(8-21-12)11 -5-6-16-22-11/h3-8H,1-2H3 ,(H,17,18,19); ZESZPGWEQAVONG-UHFFFAOYSA-N |
Cn1cc(C)c(Nc2ccc3scc(c4sncc4)c3n2)n1; Cc 1cn(nc1Nc2ccc3c(n2)c(cs3)c4ccns4)C |
~{N}-(1,4-dimethylpyrazol-3-yl)-3-(1,2-thiazol-5-yl)thieno[3,2-b]pyridin-5-amine |
| 16484 |  A1IDD |
1 | C16 H15 N7 | InChI=1S/C16H15N7/c1-22-1 0-12(8-19-22)15-3-5-23-16 (21-15)14(9-20-23)11-2-4- 18-13(6-11)7-17/h2-6,8-10 H,7,17H2,1H3; FVQBDHAVXPEVEZ-UHFFFAOYSA-N |
Cn1cc(cn1)c2ccn3c(n2)c(cn3)c4ccnc(c4)CN; Cn1cc(cn1)c2ccn3ncc(c4ccnc(CN)c4)c3n2 |
[4-[5-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridin-2-yl]methanamine |
| 16485 |  A1IDE |
1 | C15 H13 N6 | InChI=1S/C15H12N6/c1-20-1 0-12(8-17-20)14-4-7-21-15 (19-14)13(9-18-21)11-2-5- 16-6-3-11/h2-10H,1H3/p+1; YWNBRHOODOCMIR-UHFFFAOYSA-O |
Cn1cc(cn1)c2cc[n+]3c(n2)c(c[nH]3)c4ccncc 4; Cn1cc(cn1)c2cc[n+]3[nH]cc(c4ccncc4)c3 n2 |
5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-1~{H}-pyrazolo[1,5-a]pyrimidine |
| 16486 |  A1IDF |
1 | C17 H15 N5 S | InChI=1S/C17H15N5S/c1-11- 9-22(2)21-17(11)20-15-4-3 -14-16(19-15)13(10-23-14) 12-5-7-18-8-6-12/h3-10H,1 -2H3,(H,19,20,21); WEAHBTIIZJSGDN-UHFFFAOYSA-N |
Cc1cn(nc1Nc2ccc3c(n2)c(cs3)c4ccncc4)C; C n1cc(C)c(Nc2ccc3scc(c4ccncc4)c3n2)n1 |
~{N}-(1,4-dimethylpyrazol-3-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridin-5-amine |
| 16487 |  A1IDG CHEMBL5612442 |
2 | C16 H13 Cl F N O | InChI=1S/C16H13ClFNO/c1-2 -16(20)19(15-9-7-14(18)8- 10-15)11-12-3-5-13(17)6-4 -12/h2-10H,1,11H2; JSNIWFWYEFQRGS-UHFFFAOYSA-N |
C=CC(=O)N(Cc1ccc(cc1)Cl)c2ccc(cc2)F; Fc1 ccc(cc1)N(Cc2ccc(Cl)cc2)C(=O)C=C |
~{N}-[(4-chlorophenyl)methyl]-~{N}-(4-fluorophenyl)prop-2-enamide |
| 16488 |  A1IDH |
0 | C7 H9 N3 O4 | InChI=1S/C7H9N3O4/c11-6(1 2)2-1-5-3-10(9-8-5)4-7(13 )14/h3H,1-2,4H2,(H,11,12) (H,13,14); RUQZPAOIZOWHEV-UHFFFAOYSA-N |
OC(=O)CCc1cn(CC(O)=O)nn1; c1c(nnn1CC(=O) O)CCC(=O)O |
3-[1-(2-oxidanylideneethyl)-1,2,3-triazol-4-yl]propanal |
| 16489 |  A1IDI |
2 | C23 H19 N7 O S | InChI=1S/C23H19N7OS/c1-3- 12-29(2)13-16-8-10-17(11- 9-16)14-30-21-20(27-28-30 )22(25-15-24-21)32-23-26- 18-6-4-5-7-19(18)31-23/h1 ,4-11,15H,12-14H2,2H3; BQRUEJOUZILBFB-UHFFFAOYSA-N |
CN(CC#C)Cc1ccc(Cn2nnc3c(Sc4oc5ccccc5n4)n cnc23)cc1; CN(CC#C)Cc1ccc(cc1)Cn2c3c(c(n cn3)Sc4nc5ccccc5o4)nn2 |
~{N}-[[4-[[7-(1,3-benzoxazol-2-ylsulfanyl)-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]-~{N}-methyl-prop-2-yn-1-amine |
| 16490 |  A1IDL |
5 | C15 H13 F3 N2 O4 S2 | InChI=1S/C15H13F3N2O4S2/c 16-10-11(17)15-13(12(18)1 4(10)26(19,23)24)20(6-7-2 5(15,21)22)8-9-4-2-1-3-5- 9/h1-5H,6-8H2,(H2,19,23,2 4); JRBPZWOABQWAHK-UHFFFAOYSA-N |
N[S](=O)(=O)c1c(F)c(F)c2c(N(CC[S]2(=O)=O )Cc3ccccc3)c1F; c1ccc(cc1)CN2CCS(=O)(=O) c3c2c(c(c(c3F)F)S(=O)(=O)N)F |
5,7,8-tris(fluoranyl)-1,1-bis(oxidanylidene)-4-(phenylmethyl)-2,3-dihydro-1$l^{6},4-benzothiazine-6-sulfonamide |
| 16491 |  A1IDM |
1 | C14 H12 Cl N3 O2 | InChI=1S/C14H12ClN3O2/c1- 9-8-11(2-3-12(9)15)14(20) 18-17-13(19)10-4-6-16-7-5 -10/h2-8H,1H3,(H,17,19)(H ,18,20); MMCCYSWGISEHQK-UHFFFAOYSA-N |
Cc1cc(ccc1Cl)C(=O)NNC(=O)c2ccncc2 | ~{N}'-(4-chloranyl-3-methyl-phenyl)carbonylpyridine-4-carbohydrazide |
| 16492 |  A1IDN |
1 | C17 H23 F3 N2 O4 S2 | InChI=1S/C17H23F3N2O4S2/c 18-12-13(19)17-15(14(20)1 6(12)28(21,25)26)22(8-9-2 7(17,23)24)10-11-6-4-2-1- 3-5-7-11/h11H,1-10H2,(H2, 21,25,26); YNPBEHKGTREACW-UHFFFAOYSA-N |
N[S](=O)(=O)c1c(F)c(F)c2c(N(CC[S]2(=O)=O )CC3CCCCCCC3)c1F; C1CCCC(CCC1)CN2CCS(=O) (=O)c3c2c(c(c(c3F)F)S(=O)(=O)N)F |
4-(cyclooctylmethyl)-5,7,8-tris(fluoranyl)-1,1-bis(oxidanylidene)-2,3-dihydro-1$l^{6},4-benzothiazine-6-sulfonamide |
| 16493 |  A1IDO CHEMBL5612066 |
1 | C21 H23 Cl N2 O2 | InChI=1S/C21H23ClN2O2/c1- 2-21(25)24(14-15-3-5-16(2 2)6-4-15)18-8-11-19(12-9- 18)26-20-10-7-17(23)13-20 /h2-6,8-9,11-12,17,20H,1, 7,10,13-14,23H2/t17-,20-/ m1/s1; RCIGCKKIWRZXFW-YLJYHZDGSA-N |
N[C@@H]1CC[C@H](C1)Oc2ccc(cc2)N(Cc3ccc(C l)cc3)C(=O)C=C; C=CC(=O)N(Cc1ccc(cc1)Cl) c2ccc(cc2)O[C@@H]3CC[C@H](C3)N; C=CC(=O) N(Cc1ccc(cc1)Cl)c2ccc(cc2)OC3CCC(C3)N; N [CH]1CC[CH](C1)Oc2ccc(cc2)N(Cc3ccc(Cl)cc 3)C(=O)C=C |
~{N}-[4-[(1~{R},3~{R})-3-azanylcyclopentyl]oxyphenyl]-~{N}-[(4-chlorophenyl)methyl]prop-2-enamide |
| 16494 |  A1IDP |
2 | C24 H26 F3 N3 O2 | InChI=1S/C24H26F3N3O2/c1- 3-23(31)30(15(2)16-4-11-2 2(24(25,26)27)17(12-16)14 -28)19-6-9-20(10-7-19)32- 21-8-5-18(29)13-21/h4,6-7 ,9-12,15,18,21H,3,5,8,13, 29H2,1-2H3/t15-,18+,21+/m 0/s1; TYGCFJODHANZAI-RRMPHLOHSA-N |
CCC(=O)N(c1ccc(cc1)OC2CCC(C2)N)C(C)c3ccc (c(c3)C#N)C(F)(F)F; CCC(=O)N([CH](C)c1cc c(c(c1)C#N)C(F)(F)F)c2ccc(O[CH]3CC[CH](N )C3)cc2; CCC(=O)N(c1ccc(cc1)O[C@@H]2CC[C @H](C2)N)[C@@H](C)c3ccc(c(c3)C#N)C(F)(F) F; CCC(=O)N([C@@H](C)c1ccc(c(c1)C#N)C(F) (F)F)c2ccc(O[C@@H]3CC[C@@H](N)C3)cc2 |
~{N}-[4-[(1~{R},3~{R})-3-azanylcyclopentyl]oxyphenyl]-~{N}-[(1~{S})-1-[3-cyano-4-(trifluoromethyl)phenyl]ethyl]propanamide |
| 16495 |  A1IDQ |
4 | C18 H19 N3 O2 | InChI=1S/C18H19N3O2/c1-3- 12-10-19-7-6-15(12)18(23) 20-14-8-11(2)17-13(9-14)4 -5-16(22)21-17/h6-10H,3-5 H2,1-2H3,(H,20,23)(H,21,2 2); CGDUSNFIWSMXHG-UHFFFAOYSA-N |
CCc1cnccc1C(=O)Nc2cc(C)c3NC(=O)CCc3c2; C Cc1cnccc1C(=O)Nc2cc(c3c(c2)CCC(=O)N3)C |
3-ethyl-~{N}-(8-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)pyridine-4-carboxamide |
| 16496 |  A1IDR |
2 | C23 H20 N2 O4 S | InChI=1S/C23H20N2O4S/c1-2 5(2)18-13-12-17-14-21(29- 20(17)15-18)23(26)24-30(2 7,28)22-11-7-6-10-19(22)1 6-8-4-3-5-9-16/h3-15H,1-2 H3,(H,24,26); ZUWIDJYXRPTMQW-UHFFFAOYSA-N |
CN(C)c1ccc2cc(oc2c1)C(=O)NS(=O)(=O)c3ccc cc3c4ccccc4; CN(C)c1ccc2cc(oc2c1)C(=O)N[ S](=O)(=O)c3ccccc3c4ccccc4 |
6-(dimethylamino)-~{N}-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide |
| 16497 |  A1IDS CHEMBL5592675 |
2 | C26 H30 F6 N6 O3 | InChI=1S/C26H30F6N6O3/c1- 41-13-19(37-12-20(26(30,3 1)32)35-24(37)40)16-9-21- 34-18(11-38(21)33-10-16)2 2(15-4-6-25(28,29)7-5-15) 36-23(39)17(27)8-14-2-3-1 4/h8-11,14-15,19-20,22H,2 -7,12-13H2,1H3,(H,35,40)( H,36,39)/b17-8+/t19-,20+, 22+/m1/s1; DXCQOGDIWJABPB-RLVXRTCBSA-N |
COC[C@H](c1cc2nc(cn2nc1)[C@H](C3CCC(CC3) (F)F)NC(=O)/C(=C\C4CC4)/F)N5C[C@H](NC5=O )C(F)(F)F; COC[CH](N1C[CH](NC1=O)C(F)(F) F)c2cnn3cc(nc3c2)[CH](NC(=O)C(F)=CC4CC4) C5CCC(F)(F)CC5; COCC(c1cc2nc(cn2nc1)C(C3 CCC(CC3)(F)F)NC(=O)C(=CC4CC4)F)N5CC(NC5= O)C(F)(F)F; COC[C@@H](N1C[C@H](NC1=O)C(F )(F)F)c2cnn3cc(nc3c2)[C@@H](NC(=O)\C(F)= C/C4CC4)C5CCC(F)(F)CC5 |
(~{E})-~{N}-[(~{S})-[4,4-bis(fluoranyl)cyclohexyl]-[7-[(1~{S})-2-methoxy-1-[(4~{S})-2-oxidanylidene-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-cyclopropyl-2-fluoranyl-prop-2-enamide |
| 16498 |  A1IDT CHEMBL5592636 |
2 | C25 H27 F7 N8 O2 | InChI=1S/C25H27F7N8O2/c1- 23(26,27)20-37-38-21(42-2 0)36-18(12-4-6-24(28,29)7 -5-12)15-10-40-17(34-15)8 -14(9-33-40)19(13-2-3-13) 39-11-16(25(30,31)32)35-2 2(39)41/h8-10,12-13,16,18 -19H,2-7,11H2,1H3,(H,35,4 1)(H,36,38)/t16-,18-,19+/ m0/s1; JKAYAIYRZARNRQ-YTQUADARSA-N |
CC(c1nnc(o1)NC(c2cn3c(n2)cc(cn3)C(C4CC4) N5CC(NC5=O)C(F)(F)F)C6CCC(CC6)(F)F)(F)F; CC(F)(F)c1oc(N[CH](C2CCC(F)(F)CC2)c3cn4 ncc(cc4n3)[CH](C5CC5)N6C[CH](NC6=O)C(F)( F)F)nn1; CC(F)(F)c1oc(N[C@@H](C2CCC(F)(F )CC2)c3cn4ncc(cc4n3)[C@@H](C5CC5)N6C[C@H ](NC6=O)C(F)(F)F)nn1; CC(c1nnc(o1)N[C@H] (c2cn3c(n2)cc(cn3)[C@@H](C4CC4)N5C[C@H]( NC5=O)C(F)(F)F)C6CCC(CC6)(F)F)(F)F |
(4~{S})-1-[(~{R})-[2-[(~{S})-[4,4-bis(fluoranyl)cyclohexyl]-[[5-[1,1-bis(fluoranyl)ethyl]-1,3,4-oxadiazol-2-yl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropyl-methyl]-4-(trifluoromethyl)imidazolidin-2-one |
| 16499 |  A1IDU |
0 | C20 H16 N2 O7 S2 | InChI=1S/C20H16N2O7S2/c21 -13-3-1-11-5-15(9-19(23)1 7(11)7-13)30(25,26)22-14- 4-2-12-6-16(31(27,28)29)1 0-20(24)18(12)8-14/h1-10, 22-24H,21H2,(H,27,28,29); GCIKNRHROSMLPR-UHFFFAOYSA-N |
Nc1ccc2cc(cc(O)c2c1)[S](=O)(=O)Nc3ccc4cc (cc(O)c4c3)[S](O)(=O)=O; c1cc(cc2c1cc(cc 2O)S(=O)(=O)Nc3ccc4cc(cc(c4c3)O)S(=O)(=O )O)N |
6-[(6-azanyl-4-oxidanyl-naphthalen-2-yl)sulfonylamino]-4-oxidanyl-naphthalene-2-sulfonic acid |
| 16500 |  A1IDV |
4 | C20 H29 F3 N2 O4 S2 | InChI=1S/C20H29F3N2O4S2/c 1-2-30(26,27)20-16(22)15( 21)19(31(24,28)29)17(23)1 8(20)25-14-12-10-8-6-4-3- 5-7-9-11-13-14/h6,8,14,25 H,2-5,7,9-13H2,1H3,(H2,24 ,28,29)/b8-6-/t14-/m0/s1; BRPUBDQEZQYBOW-QPBFKRLHSA-N |
CCS(=O)(=O)c1c(c(c(c(c1F)F)S(=O)(=O)N)F) N[C@@H]2CCCCCCC/C=C\CC2; CC[S](=O)(=O)c1 c(F)c(F)c(c(F)c1N[CH]2CCCCCCCC=CCC2)[S]( N)(=O)=O; CCS(=O)(=O)c1c(c(c(c(c1F)F)S(= O)(=O)N)F)NC2CCCCCCCC=CCC2; CC[S](=O)(=O )c1c(F)c(F)c(c(F)c1N[C@@H]2CCCCCCC\C=C/C C2)[S](N)(=O)=O |
3-[[(1~{R},4~{Z})-cyclododec-4-en-1-yl]amino]-4-ethylsulfonyl-2,5,6-tris(fluoranyl)benzenesulfonamide |
| 16501 |  A1IDW |
1 | C17 H18 F N2 O15 P3 | InChI=1S/C17H18FN2O15P3/c 18-9-1-2-12-8(3-9)4-13(32 -12)10-6-20(17(23)19-16(1 0)22)15-5-11(21)14(33-15) 7-31-37(27,28)35-38(29,30 )34-36(24,25)26/h1-4,6,11 ,14-15,21H,5,7H2,(H,27,28 )(H,29,30)(H,19,22,23)(H2 ,24,25,26)/t11-,14+,15+/m 0/s1; FDEDRBGTLJLOLS-NILFDRSVSA-N |
c1cc2c(cc1F)cc(o2)C3=CN(C(=O)NC3=O)[C@H] 4C[C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OP( =O)(O)O)O; O[CH]1C[CH](O[CH]1CO[P](O)(=O )O[P](O)(=O)O[P](O)(O)=O)N2C=C(C(=O)NC2= O)c3oc4ccc(F)cc4c3; c1cc2c(cc1F)cc(o2)C3 =CN(C(=O)NC3=O)C4CC(C(O4)COP(=O)(O)OP(=O )(O)OP(=O)(O)O)O; O[C@H]1C[C@@H](O[C@@H] 1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C =C(C(=O)NC2=O)c3oc4ccc(F)cc4c3 |
[[(2~{R},3~{S},5~{R})-5-[5-(5-fluoranyl-1-benzofuran-2-yl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
| 16502 |  A1IDX |
2 | C19 H23 Cl F N3 O4 | InChI=1S/C19H23ClFN3O4/c1 -11(2)3-16(18(25)26)23-17 (19(27)28)7-15-8-22-10-24 (15)9-12-4-13(20)6-14(21) 5-12/h4-6,8,10-11,16-17,2 3H,3,7,9H2,1-2H3,(H,25,26 )(H,27,28)/t16-,17-/m0/s1; OOQXYGMWUYCKSJ-IRXDYDNUSA-N |
CC(C)C[CH](N[CH](Cc1cncn1Cc2cc(F)cc(Cl)c 2)C(O)=O)C(O)=O; CC(C)C[C@H](N[C@@H](Cc1 cncn1Cc2cc(F)cc(Cl)c2)C(O)=O)C(O)=O; CC( C)CC(C(=O)O)NC(Cc1cncn1Cc2cc(cc(c2)Cl)F) C(=O)O; CC(C)C[C@@H](C(=O)O)N[C@@H](Cc1c ncn1Cc2cc(cc(c2)Cl)F)C(=O)O |
(2~{S})-2-[[(2~{S})-3-[3-[(3-chloranyl-5-fluoranyl-phenyl)methyl]imidazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-pentanoic acid |
| 16503 |  A1IDY |
1 | C18 H30 N8 O5 | InChI=1S/C18H30N8O5/c1-21 -4-2-5-25(6-3-10(19)18(29 )30)7-11-13(27)14(28)17(3 1-11)26-9-24-12-15(20)22- 8-23-16(12)26/h8-11,13-14 ,17,21,27-28H,2-7,19H2,1H 3,(H,29,30)(H2,20,22,23)/ t10-,11+,13+,14+,17+/m0/s 1; LVDGLILGWFMHER-YRGUDCOPSA-N |
CNCCCN(CCC(C(=O)O)N)CC1C(C(C(O1)n2cnc3c2 ncnc3N)O)O; CNCCCN(CC[C@@H](C(=O)O)N)C[C @@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3 N)O)O; CNCCCN(CC[CH](N)C(O)=O)C[CH]1O[CH ]([CH](O)[CH]1O)n2cnc3c(N)ncnc23; CNCCCN (CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O) [C@@H]1O)n2cnc3c(N)ncnc23 |
(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-(methylamino)propyl]amino]-2-azanyl-butanoic acid |
| 16504 |  A1IDZ |
1 | C13 H17 N2 O14 P3 Se | InChI=1S/C13H17N2O14P3Se/ c16-8-4-11(15-5-7(10-2-1- 3-33-10)12(17)14-13(15)18 )27-9(8)6-26-31(22,23)29- 32(24,25)28-30(19,20)21/h 1-3,5,8-9,11,16H,4,6H2,(H ,22,23)(H,24,25)(H,14,17, 18)(H2,19,20,21)/t8-,9?,1 1-/m0/s1; IFHZFLUXRCNTJE-QCZWPSDZSA-N |
c1cc([se]c1)C2=CN(C(=O)NC2=O)[C@H]3C[C@@ H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O) O)O; c1cc([se]c1)C2=CN(C(=O)NC2=O)C3CC(C (O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O; O[C H]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[ P](O)(O)=O)N2C=C(C(=O)NC2=O)c3[se]ccc3; O[C@H]1C[C@H](O[C@H]1CO[P](O)(=O)O[P](O) (=O)O[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3[se] ccc3 |
[[(2~{R},3~{S},5~{R})-5-[2,4-bis(oxidanylidene)-5-selenophen-2-yl-pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
| 16505 |  A1IE0 |
1 | C28 H28 F N5 O3 | InChI=1S/C28H28FN5O3/c1-3 -23(35)34-15-5-6-18(34)10 -9-17-16-30-13-11-19(17)2 5-26(24-21(32-25)12-14-31 -28(24)36)33-22-8-4-7-20( 29)27(22)37-2/h4,7-8,11,1 3,16,18,32-33H,3,5-6,12,1 4-15H2,1-2H3,(H,31,36)/t1 8-/m1/s1; RMGWIEVFJYKRPS-GOSISDBHSA-N |
CCC(=O)N1CCCC1C#Cc2cnccc2c3c(c4c([nH]3)C CNC4=O)Nc5cccc(c5OC)F; CCC(=O)N1CCC[CH]1 C#Cc2cnccc2c3[nH]c4CCNC(=O)c4c3Nc5cccc(F )c5OC; CCC(=O)N1CCC[C@@H]1C#Cc2cnccc2c3[ nH]c4CCNC(=O)c4c3Nc5cccc(F)c5OC; CCC(=O) N1CCC[C@@H]1C#Cc2cnccc2c3c(c4c([nH]3)CCN C4=O)Nc5cccc(c5OC)F |
3-[(3-fluoranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2R)-1-propanoylpyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one; 3-[(3-fluoranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2R)-1-prop-2-enoylpyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (reacted form) |
| 16506 |  A1IE3 |
1 | C14 H19 N2 O14 V2 | InChI=1S/C10H16N2O4.C4H5O 4.4H2O.2O.2V/c11-8(7-13)3 -1-2-5-12-6-4-9(14)10(15) 16;5-2-1-3(6)4(7)8;;;;;;; ;/h4,6-8,14H,1-3,5,11H2,( H,15,16);1-3,5H,(H,7,8);4 *1H2;;;;/q;-1;;;;;;;-1;+4 /p-6/b9-4-,12-6-;2-1+;;;; ;;;;/t8-;3-;;;;;;;;/m01.. ....../s1; MQDNSSBMPLRBLP-HLUZNFTOSA-H |
O.O.O.O.N[C@@H](CCCCN=C\C=C(O[V](=O)O[C@ H](\C=C\O)C(=[O--])O)\C(=[O--])O[V]=O)C= O; O.O.O.O.N[CH](CCCCN=CC=C(O[V](=O)O[CH ](C=CO)C(=[O--])O)C(=[O--])O[V]=O)C=O; C (CCN=CC=C1C(=[O-2][V]2(=O)(O1)([O-2]=C(C (O2)C=CO)O)[O])O[V](=O)([O])([O])[O])CC( C=O)N; C(CC/N=C\C=C/1\C(=[O-2][V]2(=O)(O 1)([O-2]=C(C(O2)/C=C/O)O)[O])O[V](=O)([O ])([O])[O])C[C@@H](C=O)N |
bis(maltolato)oxidovanadium(IV) |
| 16507 |  A1IE4 |
1 | H5 O6 V | InChI=1S/5H2O.O.V/h5*1H2; ;/q;;;;;;+5/p-5; ATXXLVSGXWLBMS-UHFFFAOYSA-I |
O[V](=O)(O)(O)(O)O; O[V](O)(O)(O)(O)=O | pentakis(oxidanyl)-oxidanylidene-vanadium |
| 16508 |  A1IE5 CHEMBL5594657 |
2 | C20 H22 N4 O3 | InChI=1S/C20H22N4O3/c1-12 -10-16(24-17(22-12)13-6-7 -13)18(25)23-15-5-3-4-14( 11-15)20(2)8-9-21-19(26)2 7-20/h3-5,10-11,13H,6-9H2 ,1-2H3,(H,21,26)(H,23,25) /t20-/m0/s1; GEVKVDLYMGMTDW-FQEVSTJZSA-N |
Cc1cc(nc(n1)C2CC2)C(=O)Nc3cccc(c3)C4(CCN C(=O)O4)C; Cc1cc(nc(n1)C2CC2)C(=O)Nc3ccc c(c3)[C@@]4(CCNC(=O)O4)C; Cc1cc(nc(n1)C2 CC2)C(=O)Nc3cccc(c3)[C]4(C)CCNC(=O)O4; C c1cc(nc(n1)C2CC2)C(=O)Nc3cccc(c3)[C@]4(C )CCNC(=O)O4 |
2-cyclopropyl-6-methyl-~{N}-[3-[(6~{S})-6-methyl-2-oxidanylidene-1,3-oxazinan-6-yl]phenyl]pyrimidine-4-carboxamide |
| 16509 |  A1IE6 |
3 | C21 H21 N7 O2 | InChI=1S/C21H21N7O2/c22-1 9(29)14-6-1-3-12(9-14)11- 23-21-24-15-7-8-30-18(15) 20(26-21)25-17-10-16(27-2 8-17)13-4-2-5-13/h1,3,6-1 0,13H,2,4-5,11H2,(H2,22,2 9)(H3,23,24,25,26,27,28); ZTHIMBSQDLASPC-UHFFFAOYSA-N |
c1cc(cc(c1)C(=O)N)CNc2nc3ccoc3c(n2)Nc4cc (n[nH]4)C5CCC5; NC(=O)c1cccc(CNc2nc(Nc3[ nH]nc(c3)C4CCC4)c5occc5n2)c1 |
3-[[[4-[(3-cyclobutyl-1~{H}-pyrazol-5-yl)amino]furo[3,2-d]pyrimidin-2-yl]amino]methyl]benzamide |
| 16510 |  A1IE7 |
3 | C19 H19 N7 S | InChI=1S/C19H19N7S/c1-4-1 3(5-1)15-9-16(26-25-15)23 -18-17-14(6-8-27-17)22-19 (24-18)21-11-12-3-2-7-20- 10-12/h2-3,6-10,13H,1,4-5 ,11H2,(H3,21,22,23,24,25, 26); WBPNOHORXMSKMP-UHFFFAOYSA-N |
c1cc(cnc1)CNc2nc3ccsc3c(n2)Nc4cc(n[nH]4) C5CCC5; C1CC(C1)c2cc([nH]n2)Nc3nc(NCc4cc cnc4)nc5ccsc35 |
~{N}4-(3-cyclobutyl-1~{H}-pyrazol-5-yl)-~{N}2-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine |
| 16511 |  A1IE8 |
3 | C19 H19 N7 O | InChI=1S/C19H19N7O/c1-4-1 3(5-1)15-9-16(26-25-15)23 -18-17-14(6-8-27-17)22-19 (24-18)21-11-12-3-2-7-20- 10-12/h2-3,6-10,13H,1,4-5 ,11H2,(H3,21,22,23,24,25, 26); XKGWPDVEWPDLRZ-UHFFFAOYSA-N |
c1cc(cnc1)CNc2nc3ccoc3c(n2)Nc4cc(n[nH]4) C5CCC5; C1CC(C1)c2cc([nH]n2)Nc3nc(NCc4cc cnc4)nc5ccoc35 |
~{N}4-(3-cyclobutyl-1~{H}-pyrazol-5-yl)-~{N}2-(pyridin-3-ylmethyl)furo[3,2-d]pyrimidine-2,4-diamine |
| 16512 |  A1IE9 |
1 | C18 H20 F N5 O3 S | InChI=1S/C18H20FN5O3S/c19 -28(25,26)14-8-6-13(7-9-1 4)22-18-23-16-15(20-11-21 -16)17(24-18)27-10-12-4-2 -1-3-5-12/h6-9,11-12H,1-5 ,10H2,(H2,20,21,22,23,24); QWYVXDRSMMAVGY-UHFFFAOYSA-N |
F[S](=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c4[nH ]cnc4n2)cc1; c1cc(ccc1Nc2nc3c(c(n2)OCC4C CCCC4)[nH]cn3)S(=O)(=O)F |
4-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]benzenesulfonyl fluoride |
| 16513 |  A1IEA |
0 | C11 H17 N5 O7 P | InChI=1S/C11H16N5O7P/c1-1 5-3-14-9(12)6-10(15)16(4- 13-6)11-8(18)7(17)5(23-11 )2-22-24(19,20)21/h3-5,7- 8,11-12,17-18H,2H2,1H3,(H 2,19,20,21)/p+1/t5-,7-,8- ,11-/m1/s1; XPHLDSANNGAVEC-IOSLPCCCSA-O |
C[n+]1cnc(N)c2ncn([C@@H]3O[C@H](CO[P](O) (O)=O)[C@@H](O)[C@H]3O)c12; C[n+]1cnc(c2 c1n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N; C[ n+]1cnc(N)c2ncn([CH]3O[CH](CO[P](O)(O)=O )[CH](O)[CH]3O)c12; C[n+]1cnc(c2c1n(cn2) [C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O )O)O)N |
N3-methyl adenosine-5'-monophosphate; [(2R,3S,4R,5R)-5-(6-azanyl-3-methyl-purin-3-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
| 16514 |  A1IEC |
6 | C7 H5 N5 | InChI=1S/C7H5N5/c1-2-12-6 -5(10-4-11-6)3-9-7(12)8-1 /h1-4H,(H,10,11); DFRVZUMYUNINCB-UHFFFAOYSA-N |
c1cn2c3c(cnc2n1)nc[nH]3; [nH]1cnc2cnc3nc cn3c12 |
N,2,3-etheno-2-aminopurine; 1~{H}-imidazo[2,1-b]purine |
| 16515 |  A1IED |
1 | C22 H21 N5 O4 | InChI=1S/C22H21N5O4/c23-2 0(29)17-3-1-2-16(25-17)18 -11-19(31-27-18)15-10-12- 8-9-24-21(12)26-22(15)30- 14-6-4-13(28)5-7-14/h1-3, 8-11,13-14,28H,4-7H2,(H2, 23,29)(H,24,26); HLYKWNVFHAYDMI-UHFFFAOYSA-N |
c1cc(nc(c1)C(=O)N)c2cc(on2)c3cc4cc[nH]c4 nc3OC5CCC(CC5)O; NC(=O)c1cccc(n1)c2cc(on 2)c3cc4cc[nH]c4nc3O[C@H]5CC[C@@H](O)CC5; NC(=O)c1cccc(n1)c2cc(on2)c3cc4cc[nH]c4n c3O[CH]5CC[CH](O)CC5 |
6-[5-[6-(4-oxidanylcyclohexyl)oxy-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazol-3-yl]pyridine-2-carboxamide |
| 16516 |  A1IEE |
1 | C29 H37 I N2 O4 S | InChI=1S/C29H37IN2O4S/c1- 27(2,3)19-6-12-24(13-7-19 )37(34,35)32-16-21-14-20- 15-25(28(20,4)5)29(21,17- 32)18-36-26(33)31-23-10-8 -22(30)9-11-23/h6-13,20-2 1,25H,14-18H2,1-5H3,(H,31 ,33)/t20-,21+,25+,29+/m0/ s1; JJXPHCCUUNEEAQ-IHOVNLRLSA-N |
CC1(C2CC3CN(CC3(C1C2)COC(=O)Nc4ccc(cc4)I )S(=O)(=O)c5ccc(cc5)C(C)(C)C)C; CC1([C@H ]2C[C@@H]3CN(C[C@@]3([C@@H]1C2)COC(=O)Nc 4ccc(cc4)I)S(=O)(=O)c5ccc(cc5)C(C)(C)C)C ; CC(C)(C)c1ccc(cc1)[S](=O)(=O)N2C[C@H]3 C[C@H]4C[C@H](C4(C)C)[C@@]3(COC(=O)Nc5cc c(I)cc5)C2; CC(C)(C)c1ccc(cc1)[S](=O)(=O )N2C[CH]3C[CH]4C[CH](C4(C)C)[C]3(COC(=O) Nc5ccc(I)cc5)C2 |
((3aS,4R,6R,7aS)-2-((4-(tert-butyl)phenyl)sulfonyl)-5,5-dimethyloctahydro-3aH-4,6-methanoisoindol-3a-yl)methyl (4-iodophenyl)carbamate; [(1~{R},2~{S},6~{S},8~{R})-4-(4-~{tert}-butylphenyl)sulfonyl-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-2-yl]methyl ~{N}-(4-iodophenyl)carbamate |
| 16517 |  A1IEF |
1 | C19 H27 N7 O | InChI=1S/C19H27N7O/c1-3-2 5(13-15-6-8-21-9-7-15)17- 11-14(2)23-19(24-17)26-10 -4-5-16(26)12-22-18(20)27 /h6-9,11,16H,3-5,10,12-13 H2,1-2H3,(H3,20,22,27)/t1 6-/m0/s1; HHACEXLLNHJLFT-INIZCTEOSA-N |
CCN(Cc1ccncc1)c2cc(C)nc(n2)N3CCC[CH]3CNC (N)=O; CCN(Cc1ccncc1)c2cc(nc(n2)N3CCC[C@ H]3CNC(=O)N)C; CCN(Cc1ccncc1)c2cc(nc(n2) N3CCCC3CNC(=O)N)C; CCN(Cc1ccncc1)c2cc(C) nc(n2)N3CCC[C@H]3CNC(N)=O |
1-[[(2~{S})-1-[4-[ethyl(pyridin-4-ylmethyl)amino]-6-methyl-pyrimidin-2-yl]pyrrolidin-2-yl]methyl]urea |
| 16518 |  A1IEG |
2 | C17 H27 N5 O3 S | InChI=1S/C17H27N5O3S/c1-1 2-9-15(21(3)10-13-6-8-26( 24,25)11-13)20-17(19-12)2 2-7-4-5-14(22)16(23)18-2/ h9,13-14H,4-8,10-11H2,1-3 H3,(H,18,23)/t13-,14-/m0/ s1; FPDVOQXTUVFQHW-KBPBESRZSA-N |
Cc1cc(nc(n1)N2CCC[C@H]2C(=O)NC)N(C)C[C@@ H]3CCS(=O)(=O)C3; Cc1cc(nc(n1)N2CCCC2C(= O)NC)N(C)CC3CCS(=O)(=O)C3; CNC(=O)[C@@H] 1CCCN1c2nc(C)cc(n2)N(C)C[C@@H]3CC[S](=O) (=O)C3; CNC(=O)[CH]1CCCN1c2nc(C)cc(n2)N( C)C[CH]3CC[S](=O)(=O)C3 |
(2S)-1-[4-[[(3S)-1,1-bis(oxidanylidene)thiolan-3-yl]methyl-methyl-amino]-6-methyl-pyrimidin-2-yl]-N-methyl-pyrrolidine-2-carboxamide |
| 16519 |  A1IEH |
1 | C19 H23 F2 N3 | InChI=1S/C19H23F2N3/c1-23 -8-10-24(11-9-23)14-15-2- 5-17(6-3-15)22-13-16-4-7- 18(20)19(21)12-16/h2-7,12 ,22H,8-11,13-14H2,1H3; HJMKUKHAURUGEC-UHFFFAOYSA-N |
CN1CCN(CC1)Cc2ccc(cc2)NCc3ccc(c(c3)F)F; CN1CCN(CC1)Cc2ccc(NCc3ccc(F)c(F)c3)cc2 |
~{N}-[[3,4-bis(fluoranyl)phenyl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline |
| 16520 |  A1IEI |
1 | C19 H24 F N3 | InChI=1S/C19H24FN3/c1-22- 10-12-23(13-11-22)15-17-4 -8-19(9-5-17)21-14-16-2-6 -18(20)7-3-16/h2-9,21H,10 -15H2,1H3; CVCLGNBTZXZGAP-UHFFFAOYSA-N |
CN1CCN(CC1)Cc2ccc(NCc3ccc(F)cc3)cc2; CN1 CCN(CC1)Cc2ccc(cc2)NCc3ccc(cc3)F |
~{N}-[(4-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline |
| 16521 |  A1IEJ CHEMBL4998062 |
3 | C15 H15 N3 | InChI=1S/C15H15N3/c16-8-7 -13-12-5-1-2-6-14(12)18-1 5(13)11-4-3-9-17-10-11/h1 -6,9-10,18H,7-8,16H2; SZLBNNSKJUHQMT-UHFFFAOYSA-N |
c1ccc2c(c1)c(c([nH]2)c3cccnc3)CCN; NCCc1 c([nH]c2ccccc12)c3cccnc3 |
2-(2-pyridin-3-yl-1~{H}-indol-3-yl)ethanamine |
| 16522 |  A1IEL |
3 | C15 H15 N O4 S2 | InChI=1S/C15H15NO4S2/c1-2 0-15(17)12-7-8-13(14(9-12 )22(16,18)19)21-10-11-5-3 -2-4-6-11/h2-9H,10H2,1H3, (H2,16,18,19); CXBXZNMRTZQGLF-UHFFFAOYSA-N |
COC(=O)c1ccc(c(c1)S(=O)(=O)N)SCc2ccccc2; COC(=O)c1ccc(SCc2ccccc2)c(c1)[S](N)(=O) =O |
methyl 4-(phenylmethylsulfanyl)-3-sulfamoyl-benzoate |
| 16523 |  A1IEM |
2 | C9 H11 N O4 S2 | InChI=1S/C9H11NO4S2/c1-14 -9(11)6-3-4-7(15-2)8(5-6) 16(10,12)13/h3-5H,1-2H3,( H2,10,12,13); IYPAKUHNZKJUGX-UHFFFAOYSA-N |
COC(=O)c1ccc(c(c1)S(=O)(=O)N)SC; COC(=O) c1ccc(SC)c(c1)[S](N)(=O)=O |
methyl 4-methylsulfanyl-3-sulfamoyl-benzoate |
| 16524 |  A1IEN |
7 | C16 H17 N O4 S2 | InChI=1S/C16H17NO4S2/c1-2 1-16(18)13-7-8-14(15(11-1 3)23(17,19)20)22-10-9-12- 5-3-2-4-6-12/h2-8,11H,9-1 0H2,1H3,(H2,17,19,20); DJFWXUDQIPGFCA-UHFFFAOYSA-N |
COC(=O)c1ccc(c(c1)S(=O)(=O)N)SCCc2ccccc2 ; COC(=O)c1ccc(SCCc2ccccc2)c(c1)[S](N)(= O)=O |
methyl 4-(2-phenylethylsulfanyl)-3-sulfamoyl-benzoate |
| 16525 |  A1IEO |
1 | C8 H8 Cl N O4 S | InChI=1S/C8H8ClNO4S/c1-14 -8(11)5-2-3-6(9)7(4-5)15( 10,12)13/h2-4H,1H3,(H2,10 ,12,13); IPQHNKPCTMMTLI-UHFFFAOYSA-N |
COC(=O)c1ccc(c(c1)S(=O)(=O)N)Cl; COC(=O) c1ccc(Cl)c(c1)[S](N)(=O)=O |
methyl 4-chloranyl-3-sulfamoyl-benzoate |
| 16526 |  A1IEP |
1 | C11 H15 Cl N2 O3 S | InChI=1S/C11H15ClN2O3S/c1 -2-3-6-14-11(15)8-4-5-9(1 2)10(7-8)18(13,16)17/h4-5 ,7H,2-3,6H2,1H3,(H,14,15) (H2,13,16,17); PCJFYFWNCCTWNI-UHFFFAOYSA-N |
CCCCNC(=O)c1ccc(c(c1)S(=O)(=O)N)Cl; CCCC NC(=O)c1ccc(Cl)c(c1)[S](N)(=O)=O |
~{N}-butyl-4-chloranyl-3-sulfamoyl-benzamide |
| 16527 |  A1IER |
2 | C16 H12 Cl N5 O | InChI=1S/C16H12ClN5O/c17- 11-6-13-8-18-10-21(13)15( 7-11)16(23)14-9-22(20-19- 14)12-4-2-1-3-5-12/h1-10, 16,23H; HLZKZNRPDYOLBZ-UHFFFAOYSA-N |
O[C@@H](c1cn(nn1)c2ccccc2)c3cc(Cl)cc4cnc n34; O[CH](c1cn(nn1)c2ccccc2)c3cc(Cl)cc4 cncn34; c1ccc(cc1)n2cc(nn2)C(c3cc(cc4n3c nc4)Cl)O; c1ccc(cc1)n2cc(nn2)[C@@H](c3cc (cc4n3cnc4)Cl)O |
(~{R})-(7-chloranylimidazo[1,5-a]pyridin-5-yl)-(1-phenyl-1,2,3-triazol-4-yl)methanol |
| 16528 |  A1IET CHEMBL589325 |
3 | C25 H22 O10 | InChI=1S/C25H22O10/c1-33- 18-6-10(2-3-15(18)28)23-1 4(9-26)13-4-11(5-17(30)25 (13)35-23)24-22(32)21(31) 20-16(29)7-12(27)8-19(20) 34-24/h2-8,14,22-24,26-30 ,32H,9H2,1H3/t14-,22-,23+ ,24+/m0/s1; BMLIIPOXVWESJG-KEDVUCMTSA-N |
COc1cc(ccc1O)[C@@H]2[C@H](c3cc(cc(c3O2)O )[C@@H]4[C@H](C(=O)c5c(cc(cc5O4)O)O)O)CO ; COc1cc(ccc1O)[C@H]2Oc3c(O)cc(cc3[C@@H] 2CO)[C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O; COc1cc(ccc1O)C2C(c3cc(cc(c3O2)O)C4C(C(=O )c5c(cc(cc5O4)O)O)O)CO; COc1cc(ccc1O)[CH ]2Oc3c(O)cc(cc3[CH]2CO)[CH]4Oc5cc(O)cc(O )c5C(=O)[CH]4O |
(2~{R},3~{R})-2-[(2~{S},3~{R})-3-(hydroxymethyl)-2-(3-methoxy-4-oxidanyl-phenyl)-7-oxidanyl-2,3-dihydro-1-benzofuran-5-yl]-3,5,7-tris(oxidanyl)-2,3-dihydrochromen-4-one |
| 16529 |  A1IEU |
1 | C20 H24 Cl2 N3 O5 P | InChI=1S/C20H24Cl2N3O5P/c 1-12(2)9-18(31(28,29)30)2 0(27)25-17(11-13-5-3-4-8- 23-13)19(26)24-14-6-7-15( 21)16(22)10-14/h3-8,10,12 ,17-18H,9,11H2,1-2H3,(H,2 4,26)(H,25,27)(H2,28,29,3 0)/t17-,18+/m0/s1; QHPNZAUZGYZXLX-ZWKOTPCHSA-N |
CC(C)C[C@H](C(=O)N[C@@H](Cc1ccccn1)C(=O) Nc2ccc(Cl)c(Cl)c2)[P](O)(O)=O; CC(C)CC(C (=O)NC(Cc1ccccn1)C(=O)Nc2ccc(c(c2)Cl)Cl) P(=O)(O)O; CC(C)C[C@H](C(=O)N[C@@H](Cc1c cccn1)C(=O)Nc2ccc(c(c2)Cl)Cl)P(=O)(O)O; CC(C)C[CH](C(=O)N[CH](Cc1ccccn1)C(=O)Nc2 ccc(Cl)c(Cl)c2)[P](O)(O)=O |
[(2~{R})-1-[[(2~{S})-1-[(3,4-dichlorophenyl)amino]-1-oxidanylidene-3-pyridin-2-yl-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]phosphonic acid |
| 16530 |  A1IEV |
1 | C26 H31 F3 N5 O2 | InChI=1S/C26H31F3N5O2/c1- 17-5-4-10-32(14-17)15-18- 11-21(26(27,28)29)23-31-3 4(24(36)33(23)16-18)20-7- 3-6-19(12-20)25(2)8-9-30- 22(35)13-25/h3,6-7,11-12, 16-17,31H,4-5,8-10,13-15H 2,1-2H3,(H,30,35)/t17-,25 +/m0/s1; GLRABWKIRQDHOH-SSOJOUAXSA-N |
C[C@H]1CCCN(C1)CC2=C[N]3=C(C(=C2)C(F)(F) F)NN(C3=O)c4cccc(c4)[C@@]5(CCNC(=O)C5)C; C[C@H]1CCCN(C1)Cc2cc(c3NN(C(=O)[n]3c2)c 4cccc(c4)[C@]5(C)CCNC(=O)C5)C(F)(F)F; CC 1CCCN(C1)CC2=C[N]3=C(C(=C2)C(F)(F)F)NN(C 3=O)c4cccc(c4)C5(CCNC(=O)C5)C; C[CH]1CCC N(C1)Cc2cc(c3NN(C(=O)[n]3c2)c4cccc(c4)[C ]5(C)CCNC(=O)C5)C(F)(F)F |
8-[3-[(4~{R})-4-methyl-2-oxidanylidene-piperidin-4-yl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one |
| 16531 |  A1IEW CHEMBL5591316 |
1 | C28 H32 F3 N7 O | InChI=1S/C28H32F3N7O/c1-1 8-6-5-9-36(14-18)15-20-10 -23(28(29,30)31)24-34-38( 26(39)37(24)16-20)22-8-4- 7-21(11-22)27(12-19(2)13- 27)25-33-32-17-35(25)3/h4 ,7-8,10-11,16-19H,5-6,9,1 2-15H2,1-3H3/t18-,19-,27+ /m0/s1; MIDJBXBDZRDWNR-RWYJCYHVSA-N |
CC1CCCN(C1)CC2=CN3C(=NN(C3=O)c4cccc(c4)C 5(CC(C5)C)c6nncn6C)C(=C2)C(F)(F)F; C[CH] 1CCCN(C1)CC2=CN3C(=O)N(N=C3C(=C2)C(F)(F) F)c4cccc(c4)[C]5(C[CH](C)C5)c6nncn6C; C[ C@H]1CCCN(C1)CC2=CN3C(=NN(C3=O)c4cccc(c4 )C5(CC(C5)C)c6nncn6C)C(=C2)C(F)(F)F; C[C @H]1CCCN(C1)CC2=CN3C(=O)N(N=C3C(=C2)C(F) (F)F)c4cccc(c4)[C@@]5(C[C@@H](C)C5)c6nnc n6C |
8-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one |
| 16532 |  A1IEX |
1 | C17 H25 Cl2 N2 O5 P | InChI=1S/C17H25Cl2N2O5P/c 1-9(2)7-14(27(24,25)26)16 (22)21-15(10(3)4)17(23)20 -11-5-6-12(18)13(19)8-11/ h5-6,8-10,14-15H,7H2,1-4H 3,(H,20,23)(H,21,22)(H2,2 4,25,26)/t14-,15+/m1/s1; MGOFXJKMSWJECR-CABCVRRESA-N |
CC(C)CC(C(=O)NC(C(C)C)C(=O)Nc1ccc(c(c1)C l)Cl)P(=O)(O)O; CC(C)C[C@H](C(=O)N[C@@H] (C(C)C)C(=O)Nc1ccc(Cl)c(Cl)c1)[P](O)(O)= O; CC(C)C[CH](C(=O)N[CH](C(C)C)C(=O)Nc1c cc(Cl)c(Cl)c1)[P](O)(O)=O; CC(C)C[C@H](C (=O)N[C@@H](C(C)C)C(=O)Nc1ccc(c(c1)Cl)Cl )P(=O)(O)O |
[(2~{R})-1-[[(2~{S})-1-[(3,4-dichlorophenyl)amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]phosphonic acid |
| 16533 |  A1IEY CHEMBL5598322 |
1 | C19 H13 Cl F N O3 | InChI=1S/C19H13ClFNO3/c20 -14-8-16(11-22-10-14)25-1 9(23)17-7-6-15(9-18(17)21 )24-12-13-4-2-1-3-5-13/h1 -11H,12H2; KPTCFQSFRDOBIJ-UHFFFAOYSA-N |
c1ccc(cc1)COc2ccc(c(c2)F)C(=O)Oc3cc(cnc3 )Cl; Fc1cc(OCc2ccccc2)ccc1C(=O)Oc3cncc(C l)c3 |
(5-chloranylpyridin-3-yl) 2-fluoranyl-4-phenylmethoxy-benzoate |
| 16534 |  A1IEZ |
2 | C22 H22 Cl F N4 O3 | InChI=1S/C22H22ClFN4O3/c1 -30-9-7-12-10-26-22(29)17 -18(12)28-19(13-6-8-25-11 -15(13)24)20(17)27-16-5-3 -4-14(23)21(16)31-2/h3-6, 8,11-12,27-28H,7,9-10H2,1 -2H3,(H,26,29)/t12-/m0/s1; NWFNHJAIYLFGHU-LBPRGKRZSA-N |
COCC[C@H]1CNC(=O)c2c1[nH]c(c2Nc3cccc(Cl) c3OC)c4ccncc4F; COCC[CH]1CNC(=O)c2c1[nH] c(c2Nc3cccc(Cl)c3OC)c4ccncc4F; COCCC1CNC (=O)c2c1[nH]c(c2Nc3cccc(c3OC)Cl)c4ccncc4 F; COCC[C@H]1CNC(=O)c2c1[nH]c(c2Nc3cccc( c3OC)Cl)c4ccncc4F |
(7~{S})-3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-(3-fluoranylpyridin-4-yl)-7-(2-methoxyethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one |
| 16535 |  A1IF1 CHEMBL5597157 |
1 | C14 H11 Cl F N O3 | InChI=1S/C14H11ClFNO3/c1- 2-19-10-3-4-12(13(16)6-10 )14(18)20-11-5-9(15)7-17- 8-11/h3-8H,2H2,1H3; YZLWOCVNTNMLKO-UHFFFAOYSA-N |
CCOc1ccc(c(c1)F)C(=O)Oc2cc(cnc2)Cl; CCOc 1ccc(c(F)c1)C(=O)Oc2cncc(Cl)c2 |
(5-chloranylpyridin-3-yl) 4-ethoxy-2-fluoranyl-benzoate |
| 16536 |  A1IF2 |
4 | C27 H42 O2 | InChI=1S/C27H42O2/c1-18(7 -6-14-25(2,3)29)22-10-11- 23-21-9-8-19-17-20(28)12- 15-26(19,4)24(21)13-16-27 (22,23)5/h12,15,17-18,21- 24,29H,6-11,13-14,16H2,1- 5H3/t18-,21+,22-,23+,24+, 26+,27-/m1/s1; PFXYJIRDMVQBGX-REEZCCHISA-N |
CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CCC4=CC(=O )C=CC34C)C; C[C@H](CCCC(C)(C)O)[C@H]1CC[ C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3 CC[C@]12C; C[C@H](CCCC(C)(C)O)[C@H]1CC[C @@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C [C@]34C)C; C[CH](CCCC(C)(C)O)[CH]1CC[CH] 2[CH]3CCC4=CC(=O)C=C[C]4(C)[CH]3CC[C]12C |
25-OH-cholest-1,4-diene-3-one; (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| 16537 |  A1IF3 |
1 | C18 H17 Br N2 | InChI=1S/C18H17BrN2/c1-3- 14-5-7-15(8-6-14)18-20-10 -11-21(18)16-9-4-13(2)17( 19)12-16/h4-12H,3H2,1-2H3; ZFSFMPFTPXKEGZ-UHFFFAOYSA-N |
CCc1ccc(cc1)c2nccn2c3ccc(c(c3)Br)C; CCc1 ccc(cc1)c2nccn2c3ccc(C)c(Br)c3 |
1-(3-bromanyl-4-methyl-phenyl)-2-(4-ethylphenyl)imidazole |
| 16538 |  A1IF4 |
1 | C17 H15 Br N2 | InChI=1S/C17H15BrN2/c1-12 -4-3-5-14(10-12)17-19-8-9 -20(17)15-7-6-13(2)16(18) 11-15/h3-11H,1-2H3; MUTCCPXQONTORH-UHFFFAOYSA-N |
Cc1cccc(c1)c2nccn2c3ccc(c(c3)Br)C; Cc1cc cc(c1)c2nccn2c3ccc(C)c(Br)c3 |
1-(3-bromanyl-4-methyl-phenyl)-2-(3-methylphenyl)imidazole |
| 16539 |  A1IF5 |
1 | C17 H13 Br N2 O | InChI=1S/C17H13BrN2O/c1-1 2-4-2-3-5-15(12)17-19-8-9 -20(17)14-7-6-13(11-21)16 (18)10-14/h2-11H,1H3; XNHBYZSJGAAQCD-UHFFFAOYSA-N |
Cc1ccccc1c2nccn2c3ccc(C=O)c(Br)c3; Cc1cc ccc1c2nccn2c3ccc(c(c3)Br)C=O |
2-bromanyl-4-[2-(2-methylphenyl)imidazol-1-yl]benzaldehyde |
| 16540 |  A1IF6 |
4 | C22 H34 N5 O15 P | InChI=1S/C22H34N5O15P/c1- 8(28)14(24-9(2)29)18-15(2 5-10(3)30)11(31)6-22(41-1 8,20(34)35)42-43(37,38)39 -7-12-16(32)17(33)19(40-1 2)27-5-4-13(23)26-21(27)3 6/h4-5,8,11-12,14-19,28,3 1-33H,6-7H2,1-3H3,(H,24,2 9)(H,25,30)(H,34,35)(H,37 ,38)(H2,23,26,36)/t8-,11- ,12+,14-,15-,16+,17+,18-, 19+,22+/m0/s1; XTZJKGIMUFZFBV-STPXTTIVSA-N |
C[C@H](O)[C@H](NC(C)=O)[C@@H]1O[C@](C[C@ H](O)[C@@H]1NC(C)=O)(O[P](O)(=O)OC[C@H]2 O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)N) C(O)=O; CC(C(C1C(C(CC(O1)(C(=O)O)OP(=O)( O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)O)NC( =O)C)NC(=O)C)O; C[C@@H]([C@@H]([C@H]1[C@ H]([C@H](C[C@](O1)(C(=O)O)OP(=O)(O)OC[C@ @H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O) N)O)O)O)NC(=O)C)NC(=O)C)O; C[CH](O)[CH]( NC(C)=O)[CH]1O[C](C[CH](O)[CH]1NC(C)=O)( O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3 C=CC(=NC3=O)N)C(O)=O |
(2~{R},4~{S},5~{S},6~{S})-5-acetamido-6-[(1~{S},2~{S})-1-acetamido-2-oxidanyl-propyl]-2-[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxane-2-carboxylic acid |
| 16541 |  A1IF7 |
1 | C17 H16 N4 O4 | InChI=1S/C17H16N4O4/c22-1 3-8-12(7-6-11-4-2-1-3-5-1 1)21-16(19-10-20-21)15(13 )17(25)18-9-14(23)24/h1-5 ,8,10H,6-7,9H2,(H,18,25)( H,19,20)(H,23,24); FJYRBJKWDXVHHO-UHFFFAOYSA-N |
c1ccc(cc1)CCC2=CC(=O)C(=C3N2NC=N3)C(=O)N CC(=O)O; OC(=O)CNC(=O)C1=C2N=CNN2C(=CC1= O)CCc3ccccc3 |
Enarodustat; 2-[[7-oxidanylidene-5-(2-phenylethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]carbonylamino]ethanoic acid |
| 16542 |  A1IF8 |
4 | C32 H53 F2 N8 O8 | InChI=1S/C32H52F2N8O8/c1- 5-6-12-22(39-28(46)24-14- 31(33,34)18-42(24)29(47)1 9(2)38-26(44)15-37-41-35) 27(45)40-25(13-21-10-8-7- 9-11-21)32(49)30(4,48)17- 36-23(16-43)20(3)50-32/h1 6,19-25,35-36,48-49H,5-15 ,17-18H2,1-4H3,(H2-,38,39 ,40,44,45,46)/p+1/t19-,20 +,22-,23+,24-,25-,30+,32- /m0/s1; RZBRYLLVVLXELI-JBOYJDAMSA-O |
CCCCC(C(=O)NC(CC1CCCCC1)C2(C(CNC(C(O2)C) C=O)(C)O)O)NC(=O)C3CC(CN3C(=O)C(C)NC(=O) CN=[N+]=N)(F)F; CCCC[C@@H](C(=O)N[C@@H]( CC1CCCCC1)[C@]2([C@](CN[C@@H]([C@H](O2)C )C=O)(C)O)O)NC(=O)[C@@H]3CC(CN3C(=O)[C@H ](C)NC(=O)CN=[N+]=N)(F)F; CCCC[CH](NC(=O )[CH]1CC(F)(F)CN1C(=O)[CH](C)NC(=O)CN=[N +]=N)C(=O)N[CH](CC2CCCCC2)[C]3(O)O[CH](C )[CH](NC[C]3(C)O)C=O; CCCC[C@H](NC(=O)[C @@H]1CC(F)(F)CN1C(=O)[C@H](C)NC(=O)CN=[N +]=N)C(=O)N[C@@H](CC2CCCCC2)[C@]3(O)O[C@ H](C)[C@H](NC[C@@]3(C)O)C=O |
azanylidene-[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2R,3S,6R,7S)-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-1-oxidanylidene-hexan-2-yl]carbamoyl]-4,4-bis(fluoranyl)pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]imino-azanium; epoxyketone inhibitor LU-001i |
| 16543 |  A1IF9 |
14 | C20 H28 N10 O20 P4 | InChI=1S/C20H28N10O20P4/c 21-14-8-15(24-3-23-14)29( 4-25-8)18-12(33)10(31)6(4 6-18)1-44-51(36,37)48-53( 40,41)50-54(42,43)49-52(3 8,39)45-2-7-11(32)13(34)1 9(47-7)30-5-26-9-16(30)27 -20(22)28-17(9)35/h3-7,10 -13,18-19,31-34H,1-2H2,(H ,36,37)(H,38,39)(H,40,41) (H,42,43)(H2,21,23,24)(H3 ,22,27,28,35)/t6-,7-,10-, 11-,12-,13-,18-,19-/m1/s1; SJXJAXXRDJWRCR-INFSMZHSSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O P(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n 5cnc6c5N=C(NC6=O)N)O)O)O)O)N; NC1=Nc2n(c nc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P ](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]4O[ C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[ C@@H](O)[C@H]3O; NC1=Nc2n(cnc2C(=O)N1)[C H]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)( =O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O )n5cnc6c(N)ncnc56)[CH](O)[CH]3O; c1nc(c2 c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3) COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[ C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5N=C( NC6=O)N)O)O)O)O)N |
[[(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~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate |
| 16544 |  A1IFA CHEMBL112797 DB05010 |
10 | C7 H18 N O2 P | InChI=1S/C7H18NO2P/c1-2-3 -6-11(9,10)7-4-5-8/h2-8H2 ,1H3,(H,9,10); ONNMDRQRSGKZCN-UHFFFAOYSA-N |
CCCCP(=O)(CCCN)O; CCCC[P](O)(=O)CCCN | CGP-36742; 3-azanylpropyl(butyl)phosphinic acid; SGS-742 |
| 16545 |  A1IFB |
2 | C25 H20 F N7 O2 S | InChI=1S/C25H20FN7O2S/c1- 14-12-32(13-21-29-30-22(3 3(14)21)24-27-8-9-36-24)2 5(35)18-10-15(6-7-19(18)2 6)11-20-16-4-2-3-5-17(16) 23(34)31-28-20/h2-10,14H, 11-13H2,1H3,(H,31,34)/t14 -/m0/s1; ACJDTAHNIFCCHB-AWEZNQCLSA-N |
C[CH]1CN(Cc2nnc(n12)c3sccn3)C(=O)c4cc(CC 5=NNC(=O)c6ccccc56)ccc4F; CC1CN(Cc2n1c(n n2)c3nccs3)C(=O)c4cc(ccc4F)CC5=NNC(=O)c6 c5cccc6; C[C@H]1CN(Cc2n1c(nn2)c3nccs3)C( =O)c4cc(ccc4F)CC5=NNC(=O)c6c5cccc6; C[C@ H]1CN(Cc2nnc(n12)c3sccn3)C(=O)c4cc(CC5=N NC(=O)c6ccccc56)ccc4F |
4-[[4-fluoranyl-3-[[(5~{S})-5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one |
| 16546 |  A1IFC CHEMBL5420649 |
2 | C25 H20 F N7 O2 S | InChI=1S/C25H20FN7O2S/c1- 14-12-32(13-21-29-30-22(3 3(14)21)24-27-8-9-36-24)2 5(35)18-10-15(6-7-19(18)2 6)11-20-16-4-2-3-5-17(16) 23(34)31-28-20/h2-10,14H, 11-13H2,1H3,(H,31,34)/t14 -/m1/s1; ACJDTAHNIFCCHB-CQSZACIVSA-N |
C[CH]1CN(Cc2nnc(n12)c3sccn3)C(=O)c4cc(CC 5=NNC(=O)c6ccccc56)ccc4F; C[C@@H]1CN(Cc2 n1c(nn2)c3nccs3)C(=O)c4cc(ccc4F)CC5=NNC( =O)c6c5cccc6; CC1CN(Cc2n1c(nn2)c3nccs3)C (=O)c4cc(ccc4F)CC5=NNC(=O)c6c5cccc6; C[C @@H]1CN(Cc2nnc(n12)c3sccn3)C(=O)c4cc(CC5 =NNC(=O)c6ccccc56)ccc4F |
4-[[4-fluoranyl-3-[[(5~{R})-5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one |
| 16547 |  A1IFF CHEMBL290216 |
20 | C4 H9 N O3 | InChI=1S/C4H9NO3/c5-2-3(6 )1-4(7)8/h3,6H,1-2,5H2,(H ,7,8)/t3-/m1/s1; YQGDEPYYFWUPGO-GSVOUGTGSA-N |
NC[CH](O)CC(O)=O; C(C(CN)O)C(=O)O; C([C@ H](CN)O)C(=O)O; NC[C@H](O)CC(O)=O |
(R)-amino-3-hydroxybutanoic acid; (R)-GABOB |
| 16548 |  A1IFH CHEMBL296263 |
20 | C4 H9 N O3 | InChI=1S/C4H9NO3/c5-2-3(6 )1-4(7)8/h3,6H,1-2,5H2,(H ,7,8)/t3-/m0/s1; YQGDEPYYFWUPGO-VKHMYHEASA-N |
NC[C@@H](O)CC(O)=O; C([C@@H](CN)O)C(=O)O ; NC[CH](O)CC(O)=O; C(C(CN)O)C(=O)O |
(S)-amino-3-hydroxybutanoic acid; (S)-GABOB |
| 16549 |  A1IFI |
0 | C28 H26 N3 O2 | InChI=1S/C28H25N3O2/c29-2 7(28(32)33)15-26-18-30(16 -20-9-11-22-5-1-3-7-24(22 )13-20)19-31(26)17-21-10- 12-23-6-2-4-8-25(23)14-21 /h1-14,18-19,27H,15-17,29 H2/p+1/t27-/m0/s1; INPXOHDCACMWLB-MHZLTWQESA-O |
N[C@@H](Cc1c[n+](Cc2ccc3ccccc3c2)cn1Cc4c cc5ccccc5c4)C(O)=O; c1ccc2cc(ccc2c1)Cn3c [n+](cc3CC(C(=O)O)N)Cc4ccc5ccccc5c4; c1c cc2cc(ccc2c1)Cn3c[n+](cc3C[C@@H](C(=O)O) N)Cc4ccc5ccccc5c4; N[CH](Cc1c[n+](Cc2ccc 3ccccc3c2)cn1Cc4ccc5ccccc5c4)C(O)=O |
(2~{S})-2-azanyl-3-[1,3-bis(naphthalen-2-ylmethyl)imidazol-4-yl]propanal |
| 16550 |  A1IFJ |
3 | C19 H18 N6 O | InChI=1S/C19H18N6O/c1-2-4 -12(5-3-1)11-20-19-21-14- 8-9-26-17(14)18(23-19)22- 16-10-15(24-25-16)13-6-7- 13/h1-5,8-10,13H,6-7,11H2 ,(H3,20,21,22,23,24,25); QEFIGJOUGVJGKG-UHFFFAOYSA-N |
c1ccc(cc1)CNc2nc3ccoc3c(n2)Nc4cc([nH]n4) C5CC5; C1CC1c2[nH]nc(Nc3nc(NCc4ccccc4)nc 5ccoc35)c2 |
~{N}4-(5-cyclopropyl-1~{H}-pyrazol-3-yl)-~{N}2-(phenylmethyl)furo[3,2-d]pyrimidine-2,4-diamine |
| 16551 |  A1IFK |
8 | C47 H70 N6 O11 | InChI=1S/C47H70N6O11/c1-3 2-38(28-54)48-31-46(5,59) 47(60,63-32)40(26-33-13-9 -7-10-14-33)51-42(56)37(2 5-34-17-19-36(61-6)20-18- 34)50-43(57)39(30-62-29-3 5-15-11-8-12-16-35)49-41( 55)27-52-21-23-53(24-22-5 2)44(58)64-45(2,3)4/h8,11 -12,15-20,28,32-33,37-40, 48,59-60H,7,9-10,13-14,21 -27,29-31H2,1-6H3,(H,49,5 5)(H,50,57)(H,51,56)/t32- ,37+,38-,39+,40+,46-,47+/ m1/s1; FDFHFRDWGTWFBD-WFEKHOLKSA-N |
COc1ccc(C[CH](NC(=O)[CH](COCc2ccccc2)NC( =O)CN3CCN(CC3)C(=O)OC(C)(C)C)C(=O)N[CH]( CC4CCCCC4)[C]5(O)O[CH](C)[CH](NC[C]5(C)O )C=O)cc1; CC1C(NCC(C(O1)(C(CC2CCCCC2)NC( =O)C(Cc3ccc(cc3)OC)NC(=O)C(COCc4ccccc4)N C(=O)CN5CCN(CC5)C(=O)OC(C)(C)C)O)(C)O)C= O; C[C@@H]1[C@H](NC[C@@]([C@@](O1)([C@H] (CC2CCCCC2)NC(=O)[C@H](Cc3ccc(cc3)OC)NC( =O)[C@H](COCc4ccccc4)NC(=O)CN5CCN(CC5)C( =O)OC(C)(C)C)O)(C)O)C=O; COc1ccc(C[C@H]( NC(=O)[C@H](COCc2ccccc2)NC(=O)CN3CCN(CC3 )C(=O)OC(C)(C)C)C(=O)N[C@@H](CC4CCCCC4)[ C@]5(O)O[C@H](C)[C@H](NC[C@@]5(C)O)C=O)c c1 |
tert-butyl 4-[2-[[(2S)-1-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2R,3S,6R,7S)-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenylmethoxy-propan-2-yl]amino]-2-oxidanylidene-ethyl]piperazine-1-carboxylate; epoxyketone inhibitor 13 |
| 16552 |  A1IFL |
12 | C36 H57 N5 O10 | InChI=1S/C36H57N5O10/c1-2 4-30(22-43)37-23-35(2,47) 36(48,51-24)31(20-25-7-5- 4-6-8-25)40-34(46)29(19-2 6-9-11-27(49-3)12-10-26)3 9-33(45)28(13-16-42)38-32 (44)21-41-14-17-50-18-15- 41/h9-12,22,24-25,28-31,3 7,42,47-48H,4-8,13-21,23H 2,1-3H3,(H,38,44)(H,39,45 )(H,40,46)/t24-,28+,29+,3 0-,31+,35-,36+/m1/s1; QYIOHDOWDBWIOM-HFFQPBMXSA-N |
COc1ccc(C[C@H](NC(=O)[C@H](CCO)NC(=O)CN2 CCOCC2)C(=O)N[C@@H](CC3CCCCC3)[C@]4(O)O[ C@H](C)[C@H](NC[C@@]4(C)O)C=O)cc1; C[C@@ H]1[C@H](NC[C@@]([C@@](O1)([C@H](CC2CCCC C2)NC(=O)[C@H](Cc3ccc(cc3)OC)NC(=O)[C@H] (CCO)NC(=O)CN4CCOCC4)O)(C)O)C=O; CC1C(NC C(C(O1)(C(CC2CCCCC2)NC(=O)C(Cc3ccc(cc3)O C)NC(=O)C(CCO)NC(=O)CN4CCOCC4)O)(C)O)C=O ; COc1ccc(C[CH](NC(=O)[CH](CCO)NC(=O)CN2 CCOCC2)C(=O)N[CH](CC3CCCCC3)[C]4(O)O[CH] (C)[CH](NC[C]4(C)O)C=O)cc1 |
(2S)-N-[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2R,3S,6R,7S)-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]-2-(2-morpholin-4-ylethanoylamino)-4-oxidanyl-butanamide; epoxyketone inhibitor 42 |
| 16553 |  A1IFN |
1 | C19 H26 F3 N2 O6 P | InChI=1S/C19H26F3N2O6P/c1 -10(2)9-14(31(28,29)30)17 (26)24-15(11(3)4)18(27)23 -13-7-5-12(6-8-13)16(25)1 9(20,21)22/h5-8,10-11,14- 15H,9H2,1-4H3,(H,23,27)(H ,24,26)(H2,28,29,30)/t14- ,15+/m1/s1; GKDUMYHHGNKYPT-CABCVRRESA-N |
CC(C)C[C@H](C(=O)N[C@@H](C(C)C)C(=O)Nc1c cc(cc1)C(=O)C(F)(F)F)P(=O)(O)O; CC(C)C[C @H](C(=O)N[C@@H](C(C)C)C(=O)Nc1ccc(cc1)C (=O)C(F)(F)F)[P](O)(O)=O; CC(C)CC(C(=O)N C(C(C)C)C(=O)Nc1ccc(cc1)C(=O)C(F)(F)F)P( =O)(O)O; CC(C)C[CH](C(=O)N[CH](C(C)C)C(= O)Nc1ccc(cc1)C(=O)C(F)(F)F)[P](O)(O)=O |
[(2~{R})-4-methyl-1-[[(2~{S})-3-methyl-1-oxidanylidene-1-[[4-[2,2,2-tris(fluoranyl)ethanoyl]phenyl]amino]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]phosphonic acid |
| 16554 |  A1IFO |
3 | C20 H19 N7 O S | InChI=1S/C20H19N7OS/c21-1 8(28)13-3-1-2-11(8-13)10- 22-20-23-14-6-7-29-17(14) 19(25-20)24-16-9-15(26-27 -16)12-4-5-12/h1-3,6-9,12 H,4-5,10H2,(H2,21,28)(H3, 22,23,24,25,26,27); MPJHZOCLIMYPIM-UHFFFAOYSA-N |
c1cc(cc(c1)C(=O)N)CNc2nc3ccsc3c(n2)Nc4cc (n[nH]4)C5CC5; NC(=O)c1cccc(CNc2nc(Nc3[n H]nc(c3)C4CC4)c5sccc5n2)c1 |
3-[[[4-[(3-cyclopropyl-1~{H}-pyrazol-5-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]methyl]benzamide |
| 16555 |  A1IFQ |
1 | C26 H24 N2 O5 | InChI=1S/C26H24N2O5/c1-26 (2)19-12-11-18(25(32)33)2 2-23(19)20(13-21(26)31)28 (15-5-9-17(30)10-6-15)24( 22)27-14-3-7-16(29)8-4-14 /h3-12,21,27,29-31H,13H2, 1-2H3,(H,32,33)/t21-/m0/s 1; UPILIIDBNLOCIT-NRFANRHFSA-N |
CC1(c2ccc(c3c2c(n(c3Nc4ccc(cc4)O)c5ccc(c c5)O)CC1O)C(=O)O)C; CC1(c2ccc(c3c2c(n(c3 Nc4ccc(cc4)O)c5ccc(cc5)O)C[C@@H]1O)C(=O) O)C; CC1(C)[CH](O)Cc2n(c3ccc(O)cc3)c(Nc4 ccc(O)cc4)c5c(ccc1c25)C(O)=O; CC1(C)[C@@ H](O)Cc2n(c3ccc(O)cc3)c(Nc4ccc(O)cc4)c5c (ccc1c25)C(O)=O |
(7~{S})-1-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)amino]-6,6-dimethyl-7-oxidanyl-7,8-dihydrobenzo[cd]indole-3-carboxylic acid |
| 16556 |  A1IFR |
1 | C13 H16 N2 | InChI=1S/C13H16N2/c1-9-5- 4-6-12(10(9)2)11(3)13-7-1 4-8-15-13/h4-8,11H,1-3H3, (H,14,15)/t11-/m1/s1; CUHVIMMYOGQXCV-LLVKDONJSA-N |
Cc1cccc(c1C)[C@@H](C)c2cnc[nH]2; C[CH](c 1[nH]cnc1)c2cccc(C)c2C; Cc1cccc(c1C)C(C) c2cnc[nH]2; C[C@@H](c1[nH]cnc1)c2cccc(C) c2C |
5-[(1~{R})-1-(2,3-dimethylphenyl)ethyl]-1~{H}-imidazole; (R)-4-(1-(2,3-dimethylphenyl)ethyl)-1H-imidazole; Medetomidine |
| 16557 |  A1IFS |
2 | C17 H27 N5 O3 S | InChI=1S/C17H27N5O3S/c1-1 2-9-15(21(3)10-13-6-8-26( 24,25)11-13)20-17(19-12)2 2-7-4-5-14(22)16(23)18-2/ h9,13-14H,4-8,10-11H2,1-3 H3,(H,18,23)/t13-,14+/m1/ s1; FPDVOQXTUVFQHW-KGLIPLIRSA-N |
CNC(=O)[C@@H]1CCCN1c2nc(C)cc(n2)N(C)C[C@ H]3CC[S](=O)(=O)C3; Cc1cc(nc(n1)N2CCCC2C (=O)NC)N(C)CC3CCS(=O)(=O)C3; Cc1cc(nc(n1 )N2CCC[C@H]2C(=O)NC)N(C)C[C@H]3CCS(=O)(= O)C3; CNC(=O)[CH]1CCCN1c2nc(C)cc(n2)N(C) C[CH]3CC[S](=O)(=O)C3 |
(2S)-1-[4-[[(3R)-1,1-bis(oxidanylidene)thiolan-3-yl]methyl-methyl-amino]-6-methyl-pyrimidin-2-yl]-N-methyl-pyrrolidine-2-carboxamide |
| 16558 |  A1IFT |
1 | C45 H62 N6 O12 | InChI=1S/C45H62N6O12/c1-2 1-36-24(10-13-32(56)57)41 (3,4)28(49-36)18-27-23(9- 12-31(54)55)43(6,19-29(46 )52)39(48-27)22(2)37-25(1 1-14-33(58)59)44(7,20-30( 47)53)45(8,51-37)40-26(17 -35(62)63)42(5,38(21)50-4 0)16-15-34(60)61/h18,23-2 6,40,48H,9-17,19-20H2,1-8 H3,(H2,46,52)(H2,47,53)(H ,54,55)(H,56,57)(H,58,59) (H,60,61)(H,62,63)/b27-18 -,36-21-,39-22-/t23-,24-, 25-,26+,40-,42-,43+,44+,4 5+/m1/s1; ZGGWTIPDUOTHRA-NREUJTCUSA-N |
C\C1=C2\N\C(=C/C3=NC(=C(C)\C4=N[C@H]([C@ H](CC(O)=O)[C@@]4(C)CCC(O)=O)[C@]5(C)N=C 1[C@@H](CCC(O)=O)[C@]5(C)CC(N)=O)/[C@@H] (CCC(O)=O)C3(C)C)[C@@H](CCC(O)=O)[C@]2(C )CC(N)=O; CC1=C2C(C(C(=N2)C=C3C(C(C(=C(C 4=NC(C5C(C(C1=N5)(C)CCC(=O)O)CC(=O)O)(C( C4CCC(=O)O)(C)CC(=O)N)C)C)N3)(C)CC(=O)N) CCC(=O)O)(C)C)CCC(=O)O; C/C/1=C/2\[C@@]( [C@@H](/C(=C/C3=N/C(=C(\C4=N[C@H]([C@@H] ([C@@]4(C)CCC(=O)O)CC(=O)O)[C@]5([C@@]([ C@@H](C1=N5)CCC(=O)O)(C)CC(=O)N)C)/C)/[C @H](C3(C)C)CCC(=O)O)/N2)CCC(=O)O)(C)CC(= O)N; CC1=C2NC(=CC3=NC(=C(C)C4=N[CH]([CH] (CC(O)=O)[C]4(C)CCC(O)=O)[C]5(C)N=C1[CH] (CCC(O)=O)[C]5(C)CC(N)=O)[CH](CCC(O)=O)C 3(C)C)[CH](CCC(O)=O)[C]2(C)CC(N)=O |
Hydrogenobyrinic acid a,c-diamide; 3-[(1~{R},2~{S},3~{S},5~{Z},7~{S},8~{S},9~{Z},13~{S},14~{Z},17~{R},18~{R},19~{R})-2,7-bis(2-azanyl-2-oxidanylidene-ethyl)-18-(2-hydroxy-2-oxoethyl)-3,13,17-tris(3-hydroxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid |
| 16559 |  A1IFV |
1 | C27 H43 O5 P | InChI=1S/C27H43O5P/c1-18( 7-6-14-25(2,3)32-33(29,30 )31)22-10-11-23-21-9-8-19 -17-20(28)12-15-26(19,4)2 4(21)13-16-27(22,23)5/h12 ,15,17-18,21-24H,6-11,13- 14,16H2,1-5H3,(H2,29,30,3 1)/t18-,21+,22+,23-,24-,2 6+,27-/m1/s1; RFQPJWWPOPQIKE-GMOBVCPASA-N |
C[CH](CCCC(C)(C)O[P](O)(O)=O)[CH]1CC[CH] 2[CH]3CCC4=CC(=O)C=C[C]4(C)[CH]3CC[C]12C ; C[C@H](CCCC(C)(C)O[P](O)(O)=O)[C@@H]1C C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@ @H]3CC[C@]12C; CC(CCCC(C)(C)OP(=O)(O)O)C 1CCC2C1(CCC3C2CCC4=CC(=O)C=CC34C)C; C[C@ H](CCCC(C)(C)OP(=O)(O)O)[C@@H]1CC[C@H]2[ C@@]1(CC[C@@H]3[C@H]2CCC4=CC(=O)C=C[C@]3 4C)C |
[(6~{R})-6-[(8~{S},9~{R},10~{R},13~{R},14~{R},17~{S})-10,13-dimethyl-3-oxidanylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptan-2-yl] dihydrogen phosphate |
| 16560 |  A1IFX |
1 | C7 H18 B N2 O5 | InChI=1S/C7H18BN2O5/c9-4- 5(6(10)7(11)12)2-1-3-8(13 ,14)15/h5-6,13-15H,1-4,9- 10H2,(H,11,12)/t5-,6-/m0/ s1; YMMHYLNSFFXXCS-WDSKDSINSA-N |
NC[CH](CCC[B](O)(O)O)[CH](N)C(O)=O; B(CC C[C@@H](CN)[C@@H](C(=O)O)N)(O)(O)O; B(CC CC(CN)C(C(=O)O)N)(O)(O)O; NC[C@H](CCC[B] (O)(O)O)[C@H](N)C(O)=O |
[(4~{S},5~{S})-4-(aminomethyl)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]-$l^{3}-oxidanyl-bis(oxidanyl)boron |
| 16561 |  A1IFY |
1 | C19 H26 N3 O5 P | InChI=1S/C19H26N3O5P/c1-1 2(2)9-17(28(24,25)26)19(2 3)22-15-10-20-18(21-11-15 )14-5-7-16(8-6-14)27-13(3 )4/h5-8,10-13,17H,9H2,1-4 H3,(H,22,23)(H2,24,25,26) /t17-/m1/s1; JJVIBWXWISWCGX-QGZVFWFLSA-N |
CC(C)C[C@H](C(=O)Nc1cnc(nc1)c2ccc(OC(C)C )cc2)[P](O)(O)=O; CC(C)C[CH](C(=O)Nc1cnc (nc1)c2ccc(OC(C)C)cc2)[P](O)(O)=O; CC(C) CC(C(=O)Nc1cnc(nc1)c2ccc(cc2)OC(C)C)P(=O )(O)O; CC(C)C[C@H](C(=O)Nc1cnc(nc1)c2ccc (cc2)OC(C)C)P(=O)(O)O |
[(2~{R})-4-methyl-1-oxidanylidene-1-[[2-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]pentan-2-yl]phosphonic acid |
| 16562 |  A1IFZ |
1 | C18 H21 Cl2 N2 O6 P S | InChI=1S/C18H21Cl2N2O6PS/ c1-11(2)9-17(29(24,25)26) 18(23)21-12-3-5-13(6-4-12 )22-30(27,28)14-7-8-15(19 )16(20)10-14/h3-8,10-11,1 7,22H,9H2,1-2H3,(H,21,23) (H2,24,25,26)/t17-/m1/s1; FQSZLJVYRJLSFT-QGZVFWFLSA-N |
CC(C)CC(C(=O)Nc1ccc(cc1)NS(=O)(=O)c2ccc( c(c2)Cl)Cl)P(=O)(O)O; CC(C)C[CH](C(=O)Nc 1ccc(N[S](=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)[P ](O)(O)=O; CC(C)C[C@H](C(=O)Nc1ccc(cc1)N S(=O)(=O)c2ccc(c(c2)Cl)Cl)P(=O)(O)O; CC( C)C[C@H](C(=O)Nc1ccc(N[S](=O)(=O)c2ccc(C l)c(Cl)c2)cc1)[P](O)(O)=O |
[(2~{R})-1-[[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]phosphonic acid |
| 16563 |  A1IG0 |
1 | C33 H33 F N8 O5 S2 | InChI=1S/C33H33FN8O5S2/c1 -40(32-37-27(19-48-32)20- 5-8-23(34)9-6-20)31-26(4- 3-15-35-30(43)22-7-10-25- 28(18-22)47-33(44)38-25)3 6-29-12-11-24(39-42(29)31 )21-13-16-41(17-14-21)49( 2,45)46/h5-12,18-19,21H,3 -4,13-17H2,1-2H3,(H,35,43 )(H,38,44); WEWIOVRRMFIOFU-UHFFFAOYSA-N |
CN(c1scc(n1)c2ccc(F)cc2)c3n4nc(ccc4nc3CC CNC(=O)c5ccc6NC(=O)Oc6c5)C7CCN(CC7)[S](C )(=O)=O; CN(c1c(nc2n1nc(cc2)C3CCN(CC3)S( =O)(=O)C)CCCNC(=O)c4ccc5c(c4)OC(=O)N5)c6 nc(cs6)c7ccc(cc7)F |
N-(3-(3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl)propyl)-2-oxo-2,3-dihydrobenzo[d]oxazole-6-carboxamide; N-[3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methyl-amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propyl]-2-oxidanylidene-3H-1,3-benzoxazole-6-carboxamide |
| 16564 |  A1IG1 CHEMBL5876085 |
1 | C25 H26 F N7 O2 S2 | InChI=1S/C25H26FN7O2S2/c1 -31(25-29-22(16-36-25)17- 5-7-19(26)8-6-17)24-21(4- 3-13-27)28-23-10-9-20(30- 33(23)24)18-11-14-32(15-1 2-18)37(2,34)35/h5-10,16, 18H,3-4,11-12,14-15H2,1-2 H3; SQKAFRWZJQNOTL-UHFFFAOYSA-N |
CN(c1scc(n1)c2ccc(F)cc2)c3n4nc(ccc4nc3CC C#N)C5CCN(CC5)[S](C)(=O)=O; CN(c1c(nc2n1 nc(cc2)C3CCN(CC3)S(=O)(=O)C)CCC#N)c4nc(c s4)c5ccc(cc5)F |
3-(3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl)propanenitrile; 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methyl-amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanenitrile |
| 16565 |  A1IG2 |
1 | C36 H42 F N9 O16 P2 | InChI=1S/C36H42FN9O16P2/c 1-15-7-20-21(8-16(15)2)46 -25(49)9-19(17-3-5-18(37) 6-4-17)36(46)33(42-35(54) 43-34(36)53)44(20)10-22(4 7)27(50)23(48)11-59-63(55 ,56)62-64(57,58)60-12-24- 28(51)29(52)32(61-24)45-1 4-41-26-30(38)39-13-40-31 (26)45/h3-8,13-14,19,22-2 5,27-29,32,47-52H,9-12H2, 1-2H3,(H,55,56)(H,57,58)( H2,38,39,40)(H,43,53,54)/ t19-,22+,23-,24-,25-,27+, 28-,29-,32-,36+/m1/s1; ZNKUNMGRWGUSQA-LHVNJQMSSA-N |
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O )(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[ C@@H]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O) [C@]67[C@H](C[C@@H](O)N7c2cc1C)c8ccc(F)c c8; Cc1cc2c(cc1C)N3C(CC(C34C(=O)NC(=O)N= C4N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C( O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8ccc(cc8)F) O; Cc1cc2c(cc1C)N3[C@@H](C[C@@H]([C@]34C (=O)NC(=O)N=C4N2C[C@@H]([C@@H]([C@@H](CO P(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C @@H](O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8ccc(c c8)F)O; Cc1cc2N(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)C6=NC(=O)NC(=O) [C]67[CH](C[CH](O)N7c2cc1C)c8ccc(F)cc8 |
Bomedemstat FAD adduct |
| 16566 |  A1IG3 |
1 | C26 H31 N3 O3 | InChI=1S/C26H31N3O3/c30-2 4-18-32-23-13-16-29(17-22 (23)27-24)26(31)28-14-11- 21(12-15-28)25(19-7-3-1-4 -8-19)20-9-5-2-6-10-20/h1 -10,21-23,25H,11-18H2,(H, 27,30); ARSYSYCENXVYHJ-UHFFFAOYSA-N |
c1ccc(cc1)C(c2ccccc2)C3CCN(CC3)C(=O)N4CC C5C(C4)NC(=O)CO5; O=C1CO[CH]2CCN(C[CH]2N 1)C(=O)N3CCC(CC3)C(c4ccccc4)c5ccccc5; O= C1CO[C@H]2CCN(C[C@H]2N1)C(=O)N3CCC(CC3)C (c4ccccc4)c5ccccc5; c1ccc(cc1)C(c2ccccc2 )C3CCN(CC3)C(=O)N4CC[C@H]5[C@@H](C4)NC(= O)CO5 |
(4aR,8aS)-6-[4-(diphenylmethyl)piperidin-1-yl]carbonyl-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one; (4aS,8aR)-6-(4-benzhydrylpiperidine-1-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one |
| 16567 |  A1IG4 |
1 | C4 H8 | InChI=1S/C4H8/c1-3-4-2/h3 -4H,1-2H3/b4-3+; IAQRGUVFOMOMEM-ONEGZZNKSA-N |
C/C=C/C; C\C=C\C; CC=CC | (E)-but-2-ene |
| 16568 |  A1IG5 |
1 | C32 H31 F N8 O5 S2 | InChI=1S/C32H31FN8O5S2/c1 -39(31-36-26(18-47-31)19- 3-5-21(33)6-4-19)30-25(10 -12-29(42)34-22-7-8-24-27 (17-22)46-32(43)37-24)35- 28-11-9-23(38-41(28)30)20 -13-15-40(16-14-20)48(2,4 4)45/h3-9,11,17-18,20H,10 ,12-16H2,1-2H3,(H,34,42)( H,37,43); MVJGOHXOHATEJY-UHFFFAOYSA-N |
CN(c1c(nc2n1nc(cc2)C3CCN(CC3)S(=O)(=O)C) CCC(=O)Nc4ccc5c(c4)OC(=O)N5)c6nc(cs6)c7c cc(cc7)F; CN(c1scc(n1)c2ccc(F)cc2)c3n4nc (ccc4nc3CCC(=O)Nc5ccc6NC(=O)Oc6c5)C7CCN( CC7)[S](C)(=O)=O |
3-(3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl)-N-(2-oxo-2,3-dihydrobenzo[d]oxazol-6-yl)propenamide; 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methyl-amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]-N-(2-oxidanylidene-3H-1,3-benzoxazol-6-yl)propanamide |
| 16569 |  A1IG6 |
2 | C25 H30 F N9 O | InChI=1S/C25H30FN9O/c1-3- 24(36)32-20-10-19(18(26)9 -21(20)34-8-4-5-17(14-34) 28-2)31-22-11-23(30-16-6- 7-16)35-25(33-22)15(12-27 )13-29-35/h9-11,13,16-17, 28,30H,3-8,14H2,1-2H3,(H, 31,33)(H,32,36)/t17-/m0/s 1; OGORXCIJCPHAET-KRWDZBQOSA-N |
CCC(=O)Nc1cc(c(cc1N2CCCC(C2)NC)F)Nc3cc(n 4c(n3)c(cn4)C#N)NC5CC5; CCC(=O)Nc1cc(c(c c1N2CCC[C@@H](C2)NC)F)Nc3cc(n4c(n3)c(cn4 )C#N)NC5CC5; CCC(=O)Nc1cc(Nc2cc(NC3CC3)n 4ncc(C#N)c4n2)c(F)cc1N5CCC[C@@H](C5)NC; CCC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2 )c(F)cc1N5CCC[CH](C5)NC |
~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluoranyl-2-[(3~{S})-3-(methylamino)piperidin-1-yl]phenyl]propanamide; 7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid |
| 16570 |  A1IG7 |
0 | C5 H9 N O | InChI=1S/C5H9NO/c1-4-2-3- 5(7)6-4/h4H,2-3H2,1H3,(H, 6,7)/t4-/m0/s1; YVIVRJLWYJGJTJ-BYPYZUCNSA-N |
CC1CCC(=O)N1; C[CH]1CCC(=O)N1; C[C@H]1CC C(=O)N1 |
(5~{S})-5-methylpyrrolidin-2-one |
| 16571 |  A1IG8 |
2 | C14 H14 Fe N2 O3 S2 | InChI=1S/C14H16N2O3S2.Fe/ c1-16-10(14(18)19)7-21-13 (16)9-6-20-12(15-9)8-4-2- 3-5-11(8)17;/h2-5,9-10,13 ,17H,6-7H2,1H3,(H,18,19); /q;+5/p-2/t9-,10-,13+;/m0 ./s1; HWRIECVKLKDJBT-VWKQLAEWSA-L |
C[N]12[C@H]3CS[C@@H]1[C@@H]4CSC5=[N]4[Fe +3]2(Oc6c5cccc6)OC3=O; CN1[C@H]2CS[C@@H] 1[C@@H]3CSC(=N3)c4ccccc4O[Fe+3]OC2=O; C[ N]12C3CSC1C4CSC5=[N]4[Fe+3]2(Oc6c5cccc6) OC3=O; CN1[CH]2CS[CH]1[CH]3CSC(=N3)c4ccc cc4O[Fe+3]OC2=O |
Pyochelin Fe(III) isomer; (2R,4R)-2-[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidine-4-carboxylic acid; iron |
| 16572 |  A1IGA CHEMBL899 |
1 | C16 H14 F3 N3 O S | InChI=1S/C16H14F3N3OS/c1- 10-13(20-7-6-14(10)23-9-1 6(17,18)19)8-24-15-21-11- 4-2-3-5-12(11)22-15/h2-7H ,8-9H2,1H3,(H,21,22); CCHLMSUZHFPSFC-UHFFFAOYSA-N |
Cc1c(ccnc1CSc2[nH]c3ccccc3n2)OCC(F)(F)F; Cc1c(CSc2[nH]c3ccccc3n2)nccc1OCC(F)(F)F |
Lansoprazole sulfide; 2-[[3-methyl-4-[2,2,2-tris(fluoranyl)ethoxy]pyridin-2-yl]methylsulfanyl]-1H-benzimidazole |
| 16573 |  A1IGB |
1 | C14 H27 N2 O4 | InChI=1S/C14H26N2O4/c1-2- 3-4-7-15-14(20)11-13(19)1 2(18)10-9(17)6-5-8-16(10) 11/h9-13,17-19H,2-8H2,1H3 ,(H,15,20)/p+1/t9-,10-,11 +,12+,13-/m1/s1; SVMAJDSAUQKGEG-NAWOPXAZSA-O |
CCCCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H]2[NH +]1CCC[C@H]2O)O)O; CCCCCNC(=O)C1C(C(C2[N H+]1CCCC2O)O)O; CCCCCNC(=O)[CH]1[CH](O)[ CH](O)[CH]2[CH](O)CCC[NH+]12; CCCCCNC(=O )[C@@H]1[C@@H](O)[C@@H](O)[C@H]2[C@H](O) CCC[NH+]12 |
amide modified swainsonine-configured alkyl indolizidine; (1S,2R,3S,8R,8aR)-1,2,8-tris(oxidanyl)-N-pentyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-3-carboxamide |
| 16574 |  A1IGC |
1 | C15 H29 N O3 | InChI=1S/C15H29NO3/c1-2-3 -4-5-6-8-11-14(18)15(19)1 3-12(17)9-7-10-16(11)13/h 11-15,17-19H,2-10H2,1H3/t 11?,12-,13-,14-,15+/m1/s1; WTMDVWSZYWIVEZ-CVFKAICRSA-N |
CCCCCCC[C@H]1[C@@H](O)[C@@H](O)[C@H]2[C@ H](O)CCCN12; CCCCCCCC1[C@H]([C@H]([C@@H] 2N1CCC[C@H]2O)O)O; CCCCCCCC1C(C(C2N1CCCC 2O)O)O; CCCCCCC[CH]1[CH](O)[CH](O)[CH]2[ CH](O)CCCN12 |
swainsonine-configured alkyl indolizidine; (1S,2R,8R,8aR)-3-heptyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol |
| 16575 |  A1IGD |
1 | C6 H3 I N2 O4 | InChI=1S/C6H3IN2O4/c7-5-2 -1-4(8(10)11)3-6(5)9(12)1 3/h1-3H; FXMKXMJLXRTQSW-UHFFFAOYSA-N |
c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])I; [ O-][N+](=O)c1ccc(I)c(c1)[N+]([O-])=O |
2,4-dinitroiodobenzene; 1-iodanyl-2,4-dinitro-benzene |
| 16576 |  A1IGE |
1 | C19 H19 N3 O3 | InChI=1S/C19H19N3O3/c1-11 -8-14-15(9-12(11)2)21-18- 19(24,17(14)23)5-7-22(18) 13-4-6-20-16(10-13)25-3/h 4,6,8-10,24H,5,7H2,1-3H3/ t19-/m1/s1; DUDYNUXUMAKUPK-LJQANCHMSA-N |
COc1cc(ccn1)N2CC[C]3(O)C(=O)c4cc(C)c(C)c c4N=C23; Cc1cc2c(cc1C)N=C3C(C2=O)(CCN3c4 ccnc(c4)OC)O; Cc1cc2c(cc1C)N=C3[C@](C2=O )(CCN3c4ccnc(c4)OC)O; COc1cc(ccn1)N2CC[C @@]3(O)C(=O)c4cc(C)c(C)cc4N=C23 |
(3~{a}~{S})-1-(2-methoxypyridin-4-yl)-6,7-dimethyl-3~{a}-oxidanyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one |
| 16577 |  A1IGF |
1 | C17 H15 Br N2 | InChI=1S/C17H15BrN2/c1-12 -3-6-14(7-4-12)17-19-9-10 -20(17)15-8-5-13(2)16(18) 11-15/h3-11H,1-2H3; GSACSAPWSDWAAW-UHFFFAOYSA-N |
Cc1ccc(cc1)c2nccn2c3ccc(c(c3)Br)C; Cc1cc c(cc1)c2nccn2c3ccc(C)c(Br)c3 |
1-(3-bromanyl-4-methyl-phenyl)-2-(4-methylphenyl)imidazole |
| 16578 |  A1IGH |
1 | C22 H19 Br N2 O2 | InChI=1S/C22H19BrN2O2/c1- 15-6-9-17(14-19(15)23)25- 21-5-3-2-4-20(21)24-22(25 )16-7-10-18(11-8-16)27-13 -12-26/h2-11,14,26H,12-13 H2,1H3; ASLBIRURTVYUDA-UHFFFAOYSA-N |
Cc1ccc(cc1Br)n2c3ccccc3nc2c4ccc(cc4)OCCO ; Cc1ccc(cc1Br)n2c3ccccc3nc2c4ccc(OCCO)c c4 |
2-[4-[1-(3-bromanyl-4-methyl-phenyl)benzimidazol-2-yl]phenoxy]ethanol |
| 16579 |  A1IGI |
0 | C9 H11 N O2 | InChI=1S/C9H11NO2/c1-10(2 )9(12)7-4-3-5-8(11)6-7/h3 -6,11H,1-2H3; TULKODADVOEVTR-UHFFFAOYSA-N |
CN(C)C(=O)c1cccc(O)c1; CN(C)C(=O)c1cccc( c1)O |
N,N-dimethyl-3-oxidanyl-benzamide |
| 16580 |  A1IGJ CHEMBL1688206 |
4 | C6 H9 N3 | InChI=1S/C6H9N3/c1-2-4-9- 5-7-8-6(9)3-1/h5H,1-4H2; MKOIWLVTFRQTJW-UHFFFAOYSA-N |
c1nnc2n1CCCC2; C1CCc2nncn2C1 | 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine |
| 16581 |  A1IGK CHEMBL275261 |
2 | C8 H9 N O | InChI=1S/C8H9NO/c1-9-8(10 )7-5-3-2-4-6-7/h2-6H,1H3, (H,9,10); NCCHARWOCKOHIH-UHFFFAOYSA-N |
CNC(=O)c1ccccc1 | N-methylbenzamide |
| 16582 |  A1IGL |
1 | C9 H9 N O2 | InChI=1S/C9H9NO2/c11-9-10 -8(6-12-9)7-4-2-1-3-5-7/h 1-5,8H,6H2,(H,10,11)/t8-/ m0/s1; QDMNNMIOWVJVLY-QMMMGPOBSA-N |
O=C1N[CH](CO1)c2ccccc2; c1ccc(cc1)[C@@H] 2COC(=O)N2; c1ccc(cc1)C2COC(=O)N2; O=C1N [C@@H](CO1)c2ccccc2 |
(4R)-4-phenyl-1,3-oxazolidin-2-one |
| 16583 |  A1IGM |
2 | C6 H8 N2 O | InChI=1S/C6H8N2O/c1-8-4-2 -3-5(8)6(7)9/h2-4H,1H3,(H 2,7,9); FLJBIGAZJFDVTC-UHFFFAOYSA-N |
Cn1cccc1C(=O)N; Cn1cccc1C(N)=O | 1-methylpyrrole-2-carboxamide |
| 16584 |  A1IGN |
3 | C9 H12 N2 O | InChI=1S/C9H12N2O/c1-11(9 (10)12)7-8-5-3-2-4-6-8/h2 -6H,7H2,1H3,(H2,10,12); KDLKRQZILLTMDF-UHFFFAOYSA-N |
CN(Cc1ccccc1)C(=O)N; CN(Cc1ccccc1)C(N)=O | 1-methyl-1-(phenylmethyl)urea |
| 16585 |  A1IGO CHEMBL3792651 |
1 | C11 H9 N O S | InChI=1S/C11H9NOS/c12-11( 13)10-9(6-7-14-10)8-4-2-1 -3-5-8/h1-7H,(H2,12,13); SFIDPJRHRJFVLK-UHFFFAOYSA-N |
NC(=O)c1sccc1c2ccccc2; c1ccc(cc1)c2ccsc2 C(=O)N |
3-phenylthiophene-2-carboxamide |
| 16586 |  A1IGP CHEMBL4526663 |
2 | C10 H11 N O2 | InChI=1S/C10H11NO2/c12-9- 6-11(7-9)10(13)8-4-2-1-3- 5-8/h1-5,9,12H,6-7H2; MQPNDHHRMVRTCE-UHFFFAOYSA-N |
OC1CN(C1)C(=O)c2ccccc2; c1ccc(cc1)C(=O)N 2CC(C2)O |
(3-oxidanylazetidin-1-yl)-phenyl-methanone |
| 16587 |  A1IGQ |
3 | C9 H11 N O2 S | InChI=1S/C9H11NO2S/c11-13 (12)7-9(6-10-13)8-4-2-1-3 -5-8/h1-5,9-10H,6-7H2/t9- /m0/s1; CAGITIWEIXFGFH-VIFPVBQESA-N |
c1ccc(cc1)C2CNS(=O)(=O)C2; c1ccc(cc1)[C@ @H]2CNS(=O)(=O)C2; O=[S]1(=O)C[CH](CN1)c 2ccccc2; O=[S]1(=O)C[C@@H](CN1)c2ccccc2 |
(4R)-4-phenyl-1,2-thiazolidine 1,1-dioxide |
| 16588 |  A1IGR CHEMBL379099 |
1 | C9 H8 N2 O | InChI=1S/C9H8N2O/c10-9(12 )7-5-11-8-4-2-1-3-6(7)8/h 1-5,11H,(H2,10,12); LSGKMZLPZFPAIN-UHFFFAOYSA-N |
NC(=O)c1c[nH]c2ccccc12; c1ccc2c(c1)c(c[n H]2)C(=O)N |
1H-indole-3-carboxamide |
| 16589 |  A1IGS |
0 | C9 H10 N2 O | InChI=1S/C9H10N2O/c12-9-5 -8(6-11-9)7-1-3-10-4-2-7/ h1-4,8H,5-6H2,(H,11,12); NGECHVBQXAJIFW-UHFFFAOYSA-N |
c1cnccc1[C@H]2CC(=O)NC2; c1cnccc1C2CC(=O )NC2; O=C1C[C@@H](CN1)c2ccncc2; O=C1C[CH ](CN1)c2ccncc2 |
(4R)-4-pyridin-4-ylpyrrolidin-2-one |
| 16590 |  A1IGT |
2 | C9 H10 N2 O | InChI=1S/C9H10N2O/c12-9-5 -8(6-11-9)7-1-3-10-4-2-7/ h1-4,8H,5-6H2,(H,11,12)/t 8-/m1/s1; NGECHVBQXAJIFW-MRVPVSSYSA-N |
c1cnccc1C2CC(=O)NC2; O=C1C[C@H](CN1)c2cc ncc2; c1cnccc1[C@@H]2CC(=O)NC2; O=C1C[CH ](CN1)c2ccncc2 |
(4S)-4-pyridin-4-ylpyrrolidin-2-one |
| 16591 |  A1IGV |
1 | C29 H46 O3 | InChI=1S/C29H46O3/c1-19(1 3-15-28(4,5)32)16-20(2)25 -11-12-26-22(8-7-14-29(25 ,26)6)9-10-23-17-24(30)18 -27(31)21(23)3/h9-10,20,2 4-27,30-32H,1,3,7-8,11-18 H2,2,4-6H3/b22-9+,23-10-/ t20-,24+,25-,26+,27+,29-/ m1/s1; LVXRHQNFZLEICU-LIOGGTHJSA-N |
C[C@@H](CC(=C)CCC(C)(C)O)[C@H]1CC[C@@H]\ 2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3 =C)O)O)C; C[C@@H](CC(=C)CCC(C)(C)O)[C@H] 1CC[C@H]2\C(CCC[C@]12C)=C\C=C/3C[C@@H](O )C[C@H](O)C/3=C; C[CH](CC(=C)CCC(C)(C)O) [CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[ CH](O)C3=C; CC(CC(=C)CCC(C)(C)O)C1CCC2C1 (CCCC2=CC=C3CC(CC(C3=C)O)O)C |
(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(2~{S})-7-methyl-4-methylidene-7-oxidanyl-octan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
| 16592 |  A1IGW |
4 | C29 H24 Cl F3 N6 O5 | InChI=1S/C29H24ClF3N6O5/c 1-37-25-24(26(41)38(28(37 )42)14-5-15-40)39(17-18-8 -10-19(30)11-9-18)27(34-2 5)43-21-12-13-22(23(16-21 )44-29(31,32)33)36-35-20- 6-3-2-4-7-20/h2-4,6-13,16 ,40H,5,14-15,17H2,1H3/b36 -35+; RLPPTOPHMTXQKJ-ULDVOPSXSA-N |
CN1c2c(n(c(n2)Oc3ccc(c(c3)OC(F)(F)F)/N=N /c4ccccc4)Cc5ccc(cc5)Cl)C(=O)N(C1=O)CCCO ; CN1c2c(n(c(n2)Oc3ccc(c(c3)OC(F)(F)F)N= Nc4ccccc4)Cc5ccc(cc5)Cl)C(=O)N(C1=O)CCCO ; CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3) c(Oc4ccc(N=Nc5ccccc5)c(OC(F)(F)F)c4)nc12 |
(E)-7-(4-chlorobenzyl)-1-(3-hydroxypropyl)-3-methyl-8-(4-(phenyldiazenyl)-3-(trifluoromethoxy)phenoxy)-3,7-dihydro-1H-purine-2,6-dione; 7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[4-[(~{E})-phenyldiazenyl]-3-(trifluoromethyloxy)phenoxy]purine-2,6-dione |
| 16593 |  A1IGX |
1 | C14 H15 N5 | InChI=1S/C14H15N5/c1-11-1 6-17-14-8-7-13(18-19(11)1 4)15-10-9-12-5-3-2-4-6-12 /h2-8H,9-10H2,1H3,(H,15,1 8); PVZFGNSODNZOQM-UHFFFAOYSA-N |
Cc1nnc2ccc(NCCc3ccccc3)nn12; Cc1nnc2n1nc (cc2)NCCc3ccccc3 |
3-methyl-~{N}-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine |
| 16594 |  A1IGY |
6 | C29 H24 Cl F3 N6 O5 | InChI=1S/C29H24ClF3N6O5/c 1-37-25-24(26(41)38(28(37 )42)14-5-15-40)39(17-18-8 -10-19(30)11-9-18)27(34-2 5)43-21-12-13-22(23(16-21 )44-29(31,32)33)36-35-20- 6-3-2-4-7-20/h2-4,6-13,16 ,40H,5,14-15,17H2,1H3/b36 -35-; RLPPTOPHMTXQKJ-KXYMVQBMSA-N |
CN1c2c(n(c(n2)Oc3ccc(c(c3)OC(F)(F)F)N=Nc 4ccccc4)Cc5ccc(cc5)Cl)C(=O)N(C1=O)CCCO; CN1c2c(n(c(n2)Oc3ccc(c(c3)OC(F)(F)F)/N=N \c4ccccc4)Cc5ccc(cc5)Cl)C(=O)N(C1=O)CCCO ; CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3) c(Oc4ccc(N=Nc5ccccc5)c(OC(F)(F)F)c4)nc12 |
(Z)-7-(4-chlorobenzyl)-1-(3-hydroxypropyl)-3-methyl-8-(4-(phenyldiazenyl)-3-(trifluoromethoxy)phenoxy)-3,7-dihydro-1H-purine-2,6-dione; 7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[4-[(~{Z})-phenyldiazenyl]-3-(trifluoromethyloxy)phenoxy]purine-2,6-dione |
| 16595 |  A1IGZ |
1 | C32 H31 F N8 O5 S2 | InChI=1S/C32H31FN8O5S2/c1 -39(31-36-26(18-47-31)19- 3-6-22(33)7-4-19)30-25(11 -14-34-29(42)21-5-8-24-27 (17-21)46-32(43)37-24)35- 28-10-9-23(38-41(28)30)20 -12-15-40(16-13-20)48(2,4 4)45/h3-10,17-18,20H,11-1 6H2,1-2H3,(H,34,42)(H,37, 43); YJBSAZQFGYWOAC-UHFFFAOYSA-N |
CN(c1c(nc2n1nc(cc2)C3CCN(CC3)S(=O)(=O)C) CCNC(=O)c4ccc5c(c4)OC(=O)N5)c6nc(cs6)c7c cc(cc7)F; CN(c1scc(n1)c2ccc(F)cc2)c3n4nc (ccc4nc3CCNC(=O)c5ccc6NC(=O)Oc6c5)C7CCN( CC7)[S](C)(=O)=O |
N-(2-(3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl)ethyl)-2-oxo-2,3-dihydrobenzo[d]oxazole-6-carboxamide; N-[2-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methyl-amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]ethyl]-2-oxidanylidene-3H-1,3-benzoxazole-6-carboxamide |
| 16596 |  A1IH0 |
1 | C24 H24 Cl F N2 O2 | InChI=1S/C24H24ClFN2O2/c2 5-20-10-9-19(17-21(20)26) 28-23(30)7-4-12-24(28)13- 15-27(16-14-24)22(29)11-8 -18-5-2-1-3-6-18/h1-3,5-6 ,8-11,17H,4,7,12-16H2/b11 -8+; QOKKDKNMZGDVHI-DHZHZOJOSA-N |
c1ccc(cc1)C=CC(=O)N2CCC3(CCCC(=O)N3c4ccc (c(c4)F)Cl)CC2; Fc1cc(ccc1Cl)N2C(=O)CCCC 23CCN(CC3)C(=O)C=Cc4ccccc4; c1ccc(cc1)/C =C/C(=O)N2CCC3(CCCC(=O)N3c4ccc(c(c4)F)Cl )CC2; Fc1cc(ccc1Cl)N2C(=O)CCCC23CCN(CC3) C(=O)\C=C\c4ccccc4 |
1-(4-chloranyl-3-fluoranyl-phenyl)-9-[(~{E})-3-phenylprop-2-enoyl]-1,9-diazaspiro[5.5]undecan-2-one |
| 16597 |  A1IH1 |
1 | C13 H9 Cl N2 O4 S2 | InChI=1S/C13H9ClN2O4S2/c1 4-9-5-6-10(18)11-12(9)21- 13(15-11)16-22(19,20)8-3- 1-7(17)2-4-8/h1-6,17-18H, (H,15,16); KPHGIIMQIYEPEU-UHFFFAOYSA-N |
c1cc(ccc1O)S(=O)(=O)Nc2nc3c(ccc(c3s2)Cl) O; Oc1ccc(cc1)[S](=O)(=O)Nc2sc3c(Cl)ccc( O)c3n2 |
N-(7-chloro-4-hydroxybenzo[d]thiazol-2-yl)-4-hydroxybenzenesulfonamide; N-(7-chloro-4-hydroxybenzo[d]thiazol-2-yl)-4-hydroxybenzenesulfonamide |
| 16598 |  A1IH2 |
1 | C27 H22 O12 | InChI=1S/C27H22O12/c28-16 -5-1-14(9-18(16)30)11-22( 26(33)34)37-23(32)8-3-13- 2-7-20-21(10-13)39-24(25( 38-20)27(35)36)15-4-6-17( 29)19(31)12-15/h1-10,12,2 2,24-25,28-31H,11H2,(H,33 ,34)(H,35,36)/b8-3+/t22-, 24+,25+/m1/s1; OYJXZGLYUDCECY-RXYMDKBQSA-N |
c1cc(c(cc1C[C@H](C(=O)O)OC(=O)/C=C/c2ccc 3c(c2)O[C@H]([C@H](O3)C(=O)O)c4ccc(c(c4) O)O)O)O; OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC (=O)\C=C\c2ccc3O[C@@H]([C@@H](Oc3c2)c4cc c(O)c(O)c4)C(O)=O; c1cc(c(cc1CC(C(=O)O)O C(=O)C=Cc2ccc3c(c2)OC(C(O3)C(=O)O)c4ccc( c(c4)O)O)O)O; OC(=O)[CH](Cc1ccc(O)c(O)c1 )OC(=O)C=Cc2ccc3O[CH]([CH](Oc3c2)c4ccc(O )c(O)c4)C(O)=O |
Salvianolic acid P; (2~{S},3~{S})-3-[3,4-bis(oxidanyl)phenyl]-6-[(~{E})-3-[(2~{R})-3-[3,4-bis(oxidanyl)phenyl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]oxy-3-oxidanylidene-prop-1-enyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid |
| 16599 |  A1IH3 |
0 | C5 H5 I N2 O2 S | InChI=1S/C5H5IN2O2S/c1-11 (9,10)5-7-2-4(6)3-8-5/h2- 3H,1H3; HFGWJMJTMDNNIT-UHFFFAOYSA-N |
C[S](=O)(=O)c1ncc(I)cn1; CS(=O)(=O)c1ncc (cn1)I |
5-iodanyl-2-methylsulfonyl-pyrimidine |
| 16600 |  A1IH4 |
3 | C15 H18 N2 O5 | InChI=1S/C15H18N2O5/c1-7- 11(18)12(19)13(20)15(22-7 )17-14(21)9-2-3-10-8(6-9) 4-5-16-10/h2-7,11-13,15-1 6,18-20H,1H3,(H,17,21)/t7 -,11+,12+,13-,15-/m0/s1; IZLXHXGEKDQVRW-VUOWJXOESA-N |
C[C@@H]1O[C@H](NC(=O)c2ccc3[nH]ccc3c2)[C @@H](O)[C@H](O)[C@@H]1O; CC1C(C(C(C(O1)N C(=O)c2ccc3c(c2)cc[nH]3)O)O)O; C[C@H]1[C @H]([C@H]([C@@H]([C@H](O1)NC(=O)c2ccc3c( c2)cc[nH]3)O)O)O; C[CH]1O[CH](NC(=O)c2cc c3[nH]ccc3c2)[CH](O)[CH](O)[CH]1O |
beta-L-fucopyranosyl-1H-indole-6-carboxamide; N-[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]-1H-indole-5-carboxamide |