Search Ligand
Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 45401 | W38 | 1 | C21 H26 F3 N5 O2 | InChI=1S/C21H26F3N5O2/c1- 13(2)18-27-15(14-7-16(17( 25)26-8-14)31-21(22,23)24 )9-29(18)20-10-19(11-20,1 2-20)28-3-5-30-6-4-28/h7- 9,13H,3-6,10-12H2,1-2H3,( H2,25,26)/t19-,20+; SQLZBMRCYZHGQH-BGYRXZFFSA-N |
CC(C)c1nc(cn1C23CC(C2)(C3)N4CCOCC4)c5cnc (N)c(OC(F)(F)F)c5; CC(C)c1nc(cn1C23CC(C2 )(C3)N4CCOCC4)c5cc(c(nc5)N)OC(F)(F)F |
5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-yl-imidazol-4-yl]-3-(trifluoromethyloxy)pyridin-2-amine |
| 45402 | W39 CHEMBL3982723 DB16059 ZINC000584641445 |
1 | C22 H23 F3 N8 O | InChI=1S/C22H23F3N8O/c1-2 1(27)6-10-33(11-7-21)15-5 -3-9-29-19(15)32-20(34)17 -18(26)30-12-14(31-17)16- 13(22(23,24)25)4-2-8-28-1 6/h2-5,8-9,12H,6-7,10-11, 27H2,1H3,(H2,26,30)(H,29, 32,34); XXJXHXJWQSCNPX-UHFFFAOYSA-N |
CC1(CCN(CC1)c2cccnc2NC(=O)c3c(ncc(n3)c4c (cccn4)C(F)(F)F)N)N; CC1(N)CCN(CC1)c2ccc nc2NC(=O)c3nc(cnc3N)c4ncccc4C(F)(F)F; FC (F)(F)c1cccnc1c1cnc(N)c(n1)C(=O)Nc1ncccc 1N1CCC(C)(N)CC1 |
(6M)-3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl]-6-[3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide |
| 45403 | W3A ZINC000002531016 |
8 | C5 H5 Br N2 O2 | InChI=1S/C5H5BrN2O2/c6-4- 1-7-8(2-4)3-5(9)10/h1-2H, 3H2,(H,9,10); WRXIKBHQDRMYJJ-UHFFFAOYSA-N |
c1c(cn(n1)CC(=O)O)Br; n1cc(cn1CC(=O)O)Br ; OC(=O)Cn1cc(Br)cn1 |
(4-bromo-1H-pyrazol-1-yl)acetic acid |
| 45404 | W3B ZINC000040468783 |
1 | C10 H10 Cl F2 N O3 | InChI=1S/C10H10ClF2NO3/c1 -16-9(15)5-14-6-2-3-8(7(1 1)4-6)17-10(12)13/h2-4,10 ,14H,5H2,1H3; KAJAOEWVGLEYCS-UHFFFAOYSA-N |
Clc1cc(ccc1OC(F)F)NCC(=O)OC; COC(=O)CNc1 ccc(OC(F)F)c(Cl)c1; COC(=O)CNc1ccc(c(c1) Cl)OC(F)F |
methyl N-[3-chloro-4-(difluoromethoxy)phenyl]glycinate |
| 45405 | W3C | 1 | C16 H13 F7 N4 O2 | InChI=1S/C16H13F7N4O2/c17 -13-4-14(5-13,6-13)27-3-8 (26-12(27)10(28)15(18,19) 20)7-1-9(11(24)25-2-7)29- 16(21,22)23/h1-3,10,28H,4 -6H2,(H2,24,25)/t10-,13-, 14+/m1/s1; XUOJHVFYSAMHNK-HONMWMINSA-N |
Nc1ncc(cc1OC(F)(F)F)c2cn(c(n2)[C@@H](O)C (F)(F)F)C34CC(F)(C3)C4; Nc1ncc(cc1OC(F)( F)F)c2cn(c(n2)[CH](O)C(F)(F)F)C34CC(F)(C 3)C4; c1c(cnc(c1OC(F)(F)F)N)c2cn(c(n2)C( C(F)(F)F)O)C34CC(C3)(C4)F; c1c(cnc(c1OC( F)(F)F)N)c2cn(c(n2)[C@H](C(F)(F)F)O)C34C C(C3)(C4)F |
(1R)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-fluoranyl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-tris(fluoranyl)ethanol |
| 45406 | W3D ZINC000585134740 |
9 | C7 H6 Br N O3 | InChI=1S/C7H6BrNO3/c8-5-1 -2-9(4-7(11)12)6(10)3-5/h 1-3H,4H2,(H,11,12); INCAMIFWGMKSNK-UHFFFAOYSA-N |
C1=CN(C(=O)C=C1Br)CC(=O)O; OC(=O)CN1C=CC (=CC1=O)Br; C1=CN(C(C=C1Br)=O)CC(=O)O |
(4-bromo-2-oxopyridin-1(2H)-yl)acetic acid |
| 45407 | W3F | 2 | C30 H27 F N4 O5 | InChI=1S/C30H27FN4O5/c1-1 5-24(32-17(3)26(15)35-30( 39)27(36)25-5-4-12-40-25) 14-22-21-13-19(8-11-23(21 )34-29(22)38)28(37)33-16( 2)18-6-9-20(31)10-7-18/h4 -14,16,27,32,36H,1-3H3,(H ,33,37)(H,34,38)(H,35,39) /b22-14-/t16-,27+/m1/s1; XSBCFLGDNDHVIP-ZQAWARHGSA-N |
C[C@@H](NC(=O)c1ccc2NC(=O)C(=C\c3[nH]c(C )c(NC(=O)[C@@H](O)c4occc4)c3C)/c2c1)c5cc c(F)cc5; Cc1c([nH]c(c1NC(=O)C(c2ccco2)O) C)C=C3c4cc(ccc4NC3=O)C(=O)NC(C)c5ccc(cc5 )F; O=C(Nc1c(C)c(/C=C2/c3cc(ccc3NC2=O)C( =O)NC(C)c2ccc(F)cc2)[NH]c1C)C(O)c1ccco1; Cc1c([nH]c(c1NC(=O)[C@H](c2ccco2)O)C)/C =C\3/c4cc(ccc4NC3=O)C(=O)N[C@H](C)c5ccc( cc5)F; C[CH](NC(=O)c1ccc2NC(=O)C(=Cc3[nH ]c(C)c(NC(=O)[CH](O)c4occc4)c3C)c2c1)c5c cc(F)cc5 |
(3Z)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(4-{[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino}-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide |
| 45408 | W3G CHEMBL3228881 ZINC000008672864 |
27 | C4 H4 N2 O | InChI=1S/C4H4N2O/c7-4-2-1 -3-5-6-4/h1-3H,(H,6,7); AAILEWXSEQLMNI-UHFFFAOYSA-N |
C1=CC(=O)NN=C1; O=C1NN=CC=C1; N1N=CC=CC1 =O |
pyridazin-3(2H)-one |
| 45409 | W3H ZINC000000105996 |
2 | C10 H11 Cl O4 S | InChI=1S/C10H11ClO4S/c1-7 (6-10(12)13)16(14,15)9-4- 2-8(11)3-5-9/h2-5,7H,6H2, 1H3,(H,12,13)/t7-/m1/s1; NPUIQANQRDIHLU-SSDOTTSWSA-N |
O=S(=O)(c1ccc(Cl)cc1)C(C)CC(=O)O; CC(CC( =O)O)S(=O)(=O)c1ccc(cc1)Cl; C[CH](CC(O)= O)[S](=O)(=O)c1ccc(Cl)cc1; C[C@H](CC(O)= O)[S](=O)(=O)c1ccc(Cl)cc1; C[C@H](CC(=O) O)S(=O)(=O)c1ccc(cc1)Cl |
(3R)-3-(4-chlorobenzene-1-sulfonyl)butanoic acid |
| 45410 | W3I | 1 | C22 H28 F3 N5 O3 | InChI=1S/C22H28F3N5O3/c1- 13(2)17(31)19-28-15(14-7- 16(18(26)27-8-14)33-22(23 ,24)25)9-30(19)21-10-20(1 1-21,12-21)29-3-5-32-6-4- 29/h7-9,13,17,31H,3-6,10- 12H2,1-2H3,(H2,26,27)/t17 -,20-,21+/m0/s1; KAUITHCNCVKECM-DZFGPLHGSA-N |
CC(C)[CH](O)c1nc(cn1C23CC(C2)(C3)N4CCOCC 4)c5cnc(N)c(OC(F)(F)F)c5; CC(C)[C@H](O)c 1nc(cn1C23CC(C2)(C3)N4CCOCC4)c5cnc(N)c(O C(F)(F)F)c5; CC(C)C(c1nc(cn1C23CC(C2)(C3 )N4CCOCC4)c5cc(c(nc5)N)OC(F)(F)F)O; CC(C )[C@@H](c1nc(cn1C23CC(C2)(C3)N4CCOCC4)c5 cc(c(nc5)N)OC(F)(F)F)O |
(1S)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methyl-propan-1-ol |
| 45411 | W3J CHEMBL158626 ZINC000001728936 |
6 | C4 H9 N3 | InChI=1S/C4H9N3/c5-4-6-2- 1-3-7-4/h1-3H2,(H3,5,6,7); PEHDFSFYZKSKGH-UHFFFAOYSA-N |
NC1=NCCCN1; C1CNC(=NC1)N; N1C(N)=NCCC1 | 1,4,5,6-tetrahydropyrimidin-2-amine |
| 45412 | W3K CHEMBL4528654 ZINC000000553312 |
2 | C16 H17 N3 | InChI=1S/C16H17N3/c1-11-4 -9-14-15(10-11)18-16(17-1 4)12-5-7-13(8-6-12)19(2)3 /h4-10H,1-3H3,(H,17,18); DCBQWCSRVVGWAN-UHFFFAOYSA-N |
CN(C)c1ccc(cc1)c2[nH]c3ccc(C)cc3n2; Cc1c cc2c(c1)nc([nH]2)c3ccc(cc3)N(C)C |
N,N-dimethyl-4-(5-methyl-1H-benzimidazol-2-yl)aniline |
| 45413 | W3M CHEMBL5430586 ZINC000026898378 |
9 | C4 H3 N3 | InChI=1S/C4H3N3/c5-1-4-2- 6-3-7-4/h2-3H,(H,6,7); NWVGXXPWOYZODV-UHFFFAOYSA-N |
c1c([nH]cn1)C#N; n1cncc1C#N; N#Cc1[nH]cn c1 |
1H-imidazole-5-carbonitrile |
| 45414 | W3N | 2 | C22 H18 N6 O2 | InChI=1S/C22H18N6O2/c1-13 (14-4-2-5-15(8-14)19-10-2 3-12-24-19)28-11-18(21(29 )26-22(28)30)17-7-3-6-16- 9-25-27-20(16)17/h2-13H,1 H3,(H,23,24)(H,25,27)(H,2 6,29,30)/t13-/m0/s1; RGEIAXNRJWEHFV-ZDUSSCGKSA-N |
C[CH](N1C=C(C(=O)NC1=O)c2cccc3cn[nH]c23) c4cccc(c4)c5c[nH]cn5; CC(c1cccc(c1)c2c[n H]cn2)N3C=C(C(=O)NC3=O)c4cccc5c4[nH]nc5; C[C@H](N1C=C(C(=O)NC1=O)c2cccc3cn[nH]c2 3)c4cccc(c4)c5c[nH]cn5; C[C@@H](c1cccc(c 1)c2c[nH]cn2)N3C=C(C(=O)NC3=O)c4cccc5c4[ nH]nc5 |
1-[(1S)-1-[3-(1H-imidazol-4-yl)phenyl]ethyl]-5-(1H-indazol-7-yl)pyrimidine-2,4-dione |
| 45415 | W3O | 10 | C15 H27 N2 O2 Si | InChI=1S/C15H26N2O2Si/c1- 15(2,3)20(4,5)19-11-7-10- 17-9-6-8-13(12-17)14(16)1 8/h6,8-9,12H,7,10-11H2,1- 5H3,(H-,16,18)/p+1; IGAWBMMYKICDLH-UHFFFAOYSA-O |
O=C(N)c1ccc[n+](CCCO[Si](C)(C)C(C)(C)C)c 1; CC(C)(C)[Si](C)(C)OCCC[n+]1cccc(c1)C( =O)N; CC(C)(C)[Si](C)(C)OCCC[n+]1cccc(c1 )C(N)=O |
1-[3-[~{tert}-butyl(dimethyl)silyl]oxypropyl]pyridine-3-carboxamide |
| 45416 | W3P CHEMBL261758 ZINC000002527922 |
1 | C8 H6 N2 | InChI=1S/C8H6N2/c1-3-7-4- 2-6-10-8(7)9-5-1/h1-6H; FLBAYUMRQUHISI-UHFFFAOYSA-N |
c1cc2cccnc2nc1; n1cccc2cccnc12; c1cnc2nc ccc2c1 |
1,8-naphthyridine |
| 45417 | W3Q ZINC000001403447 |
1 | C9 H12 N2 O2 | InChI=1S/C9H12N2O2/c1-13- 8-5-3-2-4-7(8)6-11-9(10)1 2/h2-5H,6H2,1H3,(H3,10,11 ,12); BKNUTQQQAPBRAR-UHFFFAOYSA-N |
COc1ccccc1CNC(=O)N; COc1ccccc1CNC(N)=O | N-[(2-methoxyphenyl)methyl]urea |
| 45418 | W3R | 2 | C19 H16 N4 O2 | InChI=1S/C19H16N4O2/c1-12 (13-6-3-2-4-7-13)23-11-16 (18(24)21-19(23)25)15-9-5 -8-14-10-20-22-17(14)15/h 2-12H,1H3,(H,20,22)(H,21, 24,25)/t12-/m0/s1; NGIUEWQDJPVTOK-LBPRGKRZSA-N |
CC(c1ccccc1)N2C=C(C(=O)NC2=O)c3cccc4c3[n H]nc4; C[C@H](N1C=C(C(=O)NC1=O)c2cccc3cn [nH]c23)c4ccccc4; C[C@@H](c1ccccc1)N2C=C (C(=O)NC2=O)c3cccc4c3[nH]nc4; C[CH](N1C= C(C(=O)NC1=O)c2cccc3cn[nH]c23)c4ccccc4 |
5-(1H-indazol-7-yl)-1-[(1S)-1-phenylethyl]pyrimidine-2,4-dione |
| 45419 | W3S ZINC000008616242 |
16 | C6 H6 N4 | InChI=1S/C6H6N4/c7-6-9-8- 5-3-1-2-4-10(5)6/h1-4H,(H 2,7,9); NCZQAIFOXJOCFI-UHFFFAOYSA-N |
c1ccn2c(c1)nnc2N; Nc1nnc2ccccn12; n2c(n1 ccccc1n2)N |
[1,2,4]triazolo[4,3-a]pyridin-3-amine |
| 45420 | W3T | 1 | C35 H33 F3 N6 O3 | InChI=1S/C35H33F3N6O3/c1- 3-25-28(37)8-5-20-11-24(4 6)12-26(29(20)25)31-30(38 )32-27(14-39-31)33(42-16- 22-6-7-23(17-42)44(22)19( 2)45)41-34(40-32)47-18-35 -9-4-10-43(35)15-21(36)13 -35/h1,5,8,11-12,14,21-23 ,46H,4,6-7,9-10,13,15-18H 2,2H3/t21-,22-,23+,35+/m1 /s1; WZSXTLIRLWGGQT-BEOMGMIOSA-N |
CC(=O)N1[CH]2CC[CH]1CN(C2)c3nc(OC[C]45CC CN4C[CH](F)C5)nc6c(F)c(ncc36)c7cc(O)cc8c cc(F)c(C#C)c78; CC(=O)N1[C@H]2CC[C@@H]1C N(C2)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc6c (F)c(ncc36)c7cc(O)cc8ccc(F)c(C#C)c78; CC (=O)N1C2CCC1CN(C2)c3c4cnc(c(c4nc(n3)OCC5 6CCCN5CC(C6)F)F)c7cc(cc8c7c(c(cc8)F)C#C) O; CC(=O)N1[C@@H]2CC[C@H]1CN(C2)c3c4cnc( c(c4nc(n3)OC[C@@]56CCCN5C[C@@H](C6)F)F)c 7cc(cc8c7c(c(cc8)F)C#C)O |
1-[(1~{S},5~{R})-3-[7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone |
| 45421 | W3U ZINC000002559736 |
13 | C11 H10 N2 O2 | InChI=1S/C11H10N2O2/c14-1 1(15)10-6-12-13(8-10)7-9- 4-2-1-3-5-9/h1-6,8H,7H2,( H,14,15); KGDOHXYALMXHLF-UHFFFAOYSA-N |
OC(=O)c1cnn(Cc2ccccc2)c1; O=C(O)c1cn(Cc2 ccccc2)nc1; c1ccc(cc1)Cn2cc(cn2)C(=O)O |
1-benzyl-1H-pyrazole-4-carboxylic acid |
| 45422 | W3V ZINC000004206640 |
1 | C7 H12 N2 O3 | InChI=1S/C7H12N2O3/c8-7(1 2)9-3-1-5(2-4-9)6(10)11/h 5H,1-4H2,(H2,8,12)(H,10,1 1); SIYQEPJUSPTPGW-UHFFFAOYSA-N |
N1(CCC(CC1)C(O)=O)C(N)=O; C1CN(CCC1C(=O) O)C(=O)N; NC(=O)N1CCC(CC1)C(O)=O |
1-carbamoylpiperidine-4-carboxylic acid |
| 45423 | W3W | 1 | C21 H16 F2 N4 O2 | InChI=1S/C21H16F2N4O2/c1- 12(13-3-2-4-14(5-13)19-9- 24-11-25-19)27-10-18(20(2 8)26-21(27)29)15-6-16(22) 8-17(23)7-15/h2-12H,1H3,( H,24,25)(H,26,28,29)/t12- /m0/s1; BZAXKVPYXQKLNZ-LBPRGKRZSA-N |
C[CH](N1C=C(C(=O)NC1=O)c2cc(F)cc(F)c2)c3 cccc(c3)c4[nH]cnc4; C[C@H](N1C=C(C(=O)NC 1=O)c2cc(F)cc(F)c2)c3cccc(c3)c4[nH]cnc4; CC(c1cccc(c1)c2cnc[nH]2)N3C=C(C(=O)NC3= O)c4cc(cc(c4)F)F; C[C@@H](c1cccc(c1)c2cn c[nH]2)N3C=C(C(=O)NC3=O)c4cc(cc(c4)F)F |
5-[3,5-bis(fluoranyl)phenyl]-1-[(1S)-1-[3-(1H-imidazol-5-yl)phenyl]ethyl]pyrimidine-2,4-dione |
| 45424 | W3X | 4 | C14 H16 N2 O2 | InChI=1S/C14H16N2O2/c15-1 4(18)12-2-1-8-16(10-12)9- 7-11-3-5-13(17)6-4-11/h1, 3-6,8,10,17H,2,7,9H2,(H2, 15,18); ACNLRZRWSZGYOV-UHFFFAOYSA-N |
NC(=O)C1=CN(CCc2ccc(O)cc2)C=CC1; c1cc(cc c1CCN2C=CCC(=C2)C(=O)N)O; NC(=O)C=1CC=CN (CCc2ccc(O)cc2)C=1 |
1-[2-(4-hydroxyphenyl)ethyl]-1,4-dihydropyridine-3-carboxamide |
| 45425 | W3Y ZINC000004219004 |
2 | C10 H9 Cl N2 O2 | InChI=1S/C10H9ClN2O2/c1-6 -9(14)12-10(15)13(6)8-4-2 -7(11)3-5-8/h2-6H,1H3,(H, 12,14,15)/t6-/m0/s1; YRTFBBSKIRZNAW-LURJTMIESA-N |
C[C@H]1C(=O)NC(=O)N1c2ccc(cc2)Cl; N2C(N( c1ccc(cc1)Cl)C(C2=O)C)=O; CC1C(=O)NC(=O) N1c2ccc(cc2)Cl; C[CH]1N(C(=O)NC1=O)c2ccc (Cl)cc2; C[C@@H]1N(C(=O)NC1=O)c2ccc(Cl)c c2 |
(5S)-1-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione |
| 45426 | W3Z ZINC000000030997 |
1 | C9 H17 N O4 S | InChI=1S/C9H17NO4S/c1-3-1 4-9(11)8-5-4-6-10(7-8)15( 2,12)13/h8H,3-7H2,1-2H3/t 8-/m0/s1; RERFXHAKRMBYIH-QMMMGPOBSA-N |
CCOC(=O)[C@H]1CCCN(C1)S(=O)(=O)C; O=S(C) (=O)N1CCCC(C1)C(=O)OCC; CCOC(=O)C1CCCN(C 1)S(=O)(=O)C; CCOC(=O)[CH]1CCCN(C1)[S](C )(=O)=O; CCOC(=O)[C@H]1CCCN(C1)[S](C)(=O )=O |
ethyl (3S)-1-(methanesulfonyl)piperidine-3-carboxylate |
| 45427 | W40 CHEMBL5418424 |
4 | C18 H14 F2 N2 O2 | InChI=1S/C18H14F2N2O2/c1- 11(12-5-3-2-4-6-12)22-10- 16(17(23)21-18(22)24)13-7 -14(19)9-15(20)8-13/h2-11 H,1H3,(H,21,23,24)/t11-/m 0/s1; PDFBJEYJDVRNBX-NSHDSACASA-N |
C[C@H](N1C=C(C(=O)NC1=O)c2cc(F)cc(F)c2)c 3ccccc3; CC(c1ccccc1)N2C=C(C(=O)NC2=O)c3 cc(cc(c3)F)F; C[CH](N1C=C(C(=O)NC1=O)c2c c(F)cc(F)c2)c3ccccc3; C[C@@H](c1ccccc1)N 2C=C(C(=O)NC2=O)c3cc(cc(c3)F)F |
5-[3,5-bis(fluoranyl)phenyl]-1-[(1S)-1-phenylethyl]pyrimidine-2,4-dione |
| 45428 | W41 ZINC000001435441 |
2 | C4 H2 Cl N5 | InChI=1S/C4H2ClN5/c5-3-1- 2-4-6-8-9-10(4)7-3/h1-2H; RRBQGBYFXZPPAH-UHFFFAOYSA-N |
Clc1ccc2nnnn2n1; n2nc1n(nc(Cl)cc1)n2; c1 cc(nn2c1nnn2)Cl |
6-chlorotetrazolo[1,5-b]pyridazine |
| 45429 | W42 CHEMBL6448 DB08721 ZINC000004097170 |
1 | C21 H26 Cl2 N2 O6 | InChI=1S/C21H26Cl2N2O6/c2 2-18-10-15(21-24-5-8-30-2 1)11-19(23)20(18)29-7-3-1 -2-4-17-12-16(25-31-17)13 -28-14-27-9-6-26/h10-12,2 6H,1-9,13-14H2; JLSNWEWWUSOSMP-UHFFFAOYSA-N |
OCCOCOCc1cc(CCCCCOc2c(Cl)cc(cc2Cl)C3=NCC O3)on1; c1c(cc(c(c1Cl)OCCCCCc2cc(no2)COC OCCO)Cl)C3=NCCO3; Clc3c(OCCCCCc1onc(c1)C OCOCCO)c(Cl)cc(C2=NCCO2)c3 |
5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PENTYL)-3-(HYDROXYETHYL OXYMETHYLENEOXYMETHYL) ISOXAZOLE; COMPOUND WIN VIII |
| 45430 | W43 CHEMBL167874 DB08722 ZINC000001530453 |
1 | C21 H27 Cl N2 O3 | InChI=1S/C21H27ClN2O3/c1- 15-12-18(27-24-15)8-6-4-3 -5-7-11-25-20-10-9-17(13- 19(20)22)21-23-16(2)14-26 -21/h9-10,12-13,16H,3-8,1 1,14H2,1-2H3/t16-/m0/s1; WOJFAPUTPSWFLJ-INIZCTEOSA-N |
Cc1cc(on1)CCCCCCCOc2ccc(cc2Cl)C3=NC(CO3) C; Cc1cc(on1)CCCCCCCOc2ccc(cc2Cl)C3=N[C@ H](CO3)C; C[C@H]1COC(=N1)c2ccc(OCCCCCCCc 3onc(C)c3)c(Cl)c2; Clc3cc(C1=NC(C)CO1)cc c3OCCCCCCCc2onc(c2)C; C[CH]1COC(=N1)c2cc c(OCCCCCCCc3onc(C)c3)c(Cl)c2 |
5-(7-(6-CHLORO-4-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE; COMPOUND II(R/S) |
| 45431 | W44 | 1 | C15 H18 N2 O | InChI=1S/C15H18N2O/c1-17- 13-5-3-2-4-10(13)11-6-9-7 -12(15(11)17)14(18)8-16-9 /h2-5,9,12,14,16,18H,6-8H 2,1H3/t9-,12+,14+/m1/s1; QCWXHFWRNWEAIH-LQJRIPTKSA-N |
Cn1c2ccccc2c3c1C4CC(C3)NCC4O; Cn1c2ccccc 2c3c1[C@H]4C[C@@H](C3)NC[C@@H]4O; Cn1c2c cccc2c3C[C@@H]4C[C@@H]([C@@H](O)CN4)c13; N3C4Cc2c1c(cccc1)n(c2C(C(C3)O)C4)C; Cn1 c2ccccc2c3C[CH]4C[CH]([CH](O)CN4)c13 |
(2S,5R,6R)-7-methyl-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol |
| 45432 | W45 CHEMBL4065147 |
4 | C15 H18 Cl2 N2 O S | InChI=1S/C15H18Cl2N2OS/c1 6-12-8-11-4-7-19(14(11)9- 13(12)17)6-3-1-2-5-18-15( 20)10-21/h4,7-9,21H,1-3,5 -6,10H2,(H,18,20); MHKHGVSRGWQPII-UHFFFAOYSA-N |
c1cn(c2c1cc(c(c2)Cl)Cl)CCCCCNC(=O)CS; SC C(=O)NCCCCCn1ccc2cc(Cl)c(Cl)cc12; C(NCCC CCn2ccc1cc(c(cc12)Cl)Cl)(CS)=O |
N-[5-(5,6-dichloro-1H-indol-1-yl)pentyl]-2-sulfanylacetamide |
| 45433 | W46 | 11 | C14 H16 N2 O2 | InChI=1S/C14H16N2O2/c15-1 4(18)13-2-1-7-16(9-13)8-1 1-3-5-12(10-17)6-4-11/h1, 3-7,9,17H,2,8,10H2,(H2,15 ,18); ICSSJCKDRDSOOW-UHFFFAOYSA-N |
c1cc(ccc1CN2C=CCC(=C2)C(=O)N)CO; NC(=O)C =1CC=CN(Cc2ccc(CO)cc2)C=1; NC(=O)C1=CN(C c2ccc(CO)cc2)C=CC1 |
1-{[4-(hydroxymethyl)phenyl]methyl}-1,4-dihydropyridine-3-carboxamide |
| 45434 | W47 CHEMBL5198499 |
2 | C21 H18 F5 N3 O | InChI=1S/C21H18F5N3O/c1-1 1-6-17(29-28-11)14-7-12(2 1(24,25)26)2-5-18(14)30-1 9-9-20(19,10-27)15-4-3-13 (22)8-16(15)23/h2-8,19H,9 -10,27H2,1H3,(H,28,29)/t1 9-,20+/m0/s1; GGPJTWFNIVZVBE-VQTJNVASSA-N |
Cc1cc([nH]n1)c2cc(ccc2O[C@H]3C[C@@]3(CN) c4ccc(cc4F)F)C(F)(F)F; Cc4cc(c1c(ccc(C(F )(F)F)c1)OC2CC2(CN)c3ccc(cc3F)F)nn4; Cc1 cc([nH]n1)c2cc(ccc2O[CH]3C[C]3(CN)c4ccc( F)cc4F)C(F)(F)F; Cc1cc([nH]n1)c2cc(ccc2O C3CC3(CN)c4ccc(cc4F)F)C(F)(F)F; Cc1cc([n H]n1)c2cc(ccc2O[C@H]3C[C@@]3(CN)c4ccc(F) cc4F)C(F)(F)F |
1-{(1S,2S)-1-(2,4-difluorophenyl)-2-[2-(3-methyl-1H-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl}methanamine |
| 45435 | W48 | 1 | C24 H32 Cl N3 O8 S | InChI=1S/C24H32ClN3O8S/c2 5-18-8-4-7-16(11-18)14-36 -24(32)28-19(12-15-5-2-1- 3-6-15)22(30)27-20(23(31) 37(33,34)35)13-17-9-10-26 -21(17)29/h4,7-11,15,17,1 9-20,23,31H,1-3,5-6,12-14 H2,(H,26,29)(H,27,30)(H,2 8,32)(H,33,34,35)/t17-,19 -,20-,23-/m0/s1; DXPXOBKGTKNZHP-UDSSINMLSA-N |
c1cc(cc(c1)Cl)COC(=O)N[C@@H](CC2CCCCC2)C (=O)N[C@@H](C[C@@H]3C=CNC3=O)[C@H](O)S(= O)(=O)O; O[C@H]([C@H](C[C@@H]1C=CNC1=O)N C(=O)[C@H](CC2CCCCC2)NC(=O)OCc3cccc(Cl)c 3)[S](O)(=O)=O; O=C1NC=CC1CC(NC(=O)C(CC1 CCCCC1)NC(=O)OCc1cccc(Cl)c1)C(O)S(=O)(=O )O; O[CH]([CH](C[CH]1C=CNC1=O)NC(=O)[CH] (CC2CCCCC2)NC(=O)OCc3cccc(Cl)c3)[S](O)(= O)=O; c1cc(cc(c1)Cl)COC(=O)NC(CC2CCCCC2) C(=O)NC(CC3C=CNC3=O)C(O)S(=O)(=O)O |
(1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid |
| 45436 | W49 CHEMBL5431153 |
2 | C21 H15 F N4 O2 | InChI=1S/C21H15FN4O2/c1-3 -18-16-10-14(22)9-15(19(1 6)25-24-18)17-11-26(21(28 )23-20(17)27)12(2)13-7-5- 4-6-8-13/h1,4-12H,2H3,(H, 24,25)(H,23,27,28)/t12-/m 0/s1; XZWWEKACMFDCHL-LBPRGKRZSA-N |
C[C@@H](c1ccccc1)N2C=C(C(=O)NC2=O)c3cc(c c4c3[nH]nc4C#C)F; CC(c1ccccc1)N2C=C(C(=O )NC2=O)c3cc(cc4c3[nH]nc4C#C)F; C[CH](N1C =C(C(=O)NC1=O)c2cc(F)cc3c(n[nH]c23)C#C)c 4ccccc4; C[C@H](N1C=C(C(=O)NC1=O)c2cc(F) cc3c(n[nH]c23)C#C)c4ccccc4 |
5-(3-ethynyl-5-fluoranyl-1H-indazol-7-yl)-1-[(1S)-1-phenylethyl]pyrimidine-2,4-dione |
| 45437 | W4A ZINC000009616921 |
5 | C18 H20 F3 N3 O2 | InChI=1S/C18H20F3N3O2/c1- 12-3-6-16(26-12)17(25)22- 14-11-13(18(19,20)21)4-5- 15(14)24-9-7-23(2)8-10-24 /h3-6,11H,7-10H2,1-2H3,(H ,22,25); STWLHUZLPCVTAS-UHFFFAOYSA-N |
CN1CCN(CC1)c2ccc(cc2NC(=O)c3oc(C)cc3)C(F )(F)F; Cc1ccc(o1)C(=O)Nc2cc(ccc2N3CCN(CC 3)C)C(F)(F)F |
5-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide |
| 45438 | W4B | 2 | C14 H13 F O | InChI=1S/C14H13FO/c1-10(1 6)11-6-8-12(9-7-11)13-4-2 -3-5-14(13)15/h2-10,16H,1 H3/t10-/m1/s1; TXGWVUKEBDNEBM-SNVBAGLBSA-N |
C[C@H](c1ccc(cc1)c2ccccc2F)O; C[CH](O)c1 ccc(cc1)c2ccccc2F; CC(c1ccc(cc1)c2ccccc2 F)O; C[C@@H](O)c1ccc(cc1)c2ccccc2F |
(1~{R})-1-[4-(2-fluorophenyl)phenyl]ethanol |
| 45439 | W4C ZINC000012020960 |
2 | C11 H13 Cl2 N O2 | InChI=1S/C11H13Cl2NO2/c1- 2-14(5-6-15)11(16)9-4-3-8 (12)7-10(9)13/h3-4,7,15H, 2,5-6H2,1H3; DREHLOUTGXFLNU-UHFFFAOYSA-N |
CCN(CCO)C(=O)c1ccc(cc1Cl)Cl; O=C(c1ccc(C l)cc1Cl)N(CC)CCO; CCN(CCO)C(=O)c1ccc(Cl) cc1Cl |
2,4-dichloro-N-ethyl-N-(2-hydroxyethyl)benzamide |
| 45440 | W4D CHEMBL4740635 |
1 | C18 H14 N4 O | InChI=1S/C18H14N4O/c23-18 -16-8-14(15-9-20-21-10-15 )6-7-17(16)19-12-22(18)11 -13-4-2-1-3-5-13/h1-10,12 H,11H2,(H,20,21); PBKHWCKJJPVRRM-UHFFFAOYSA-N |
O=C1N(Cc2ccccc2)C=Nc3ccc(cc13)c4c[nH]nc4 ; c1ccc(cc1)CN3C=Nc2ccc(cc2C3=O)c4cnnc4; c1ccc(cc1)CN2C=Nc3ccc(cc3C2=O)c4c[nH]nc 4 |
3-benzyl-6-(1H-pyrazol-4-yl)quinazolin-4(3H)-one |
| 45441 | W4E | 1 | C30 H29 N O3 | InChI=1S/C30H29NO3/c1-31- 18-17-23-20-29(32-2)30(34 -25-11-7-4-8-12-25)21-27( 23)28(31)19-22-13-15-26(1 6-14-22)33-24-9-5-3-6-10- 24/h3-16,20-21,28H,17-19H 2,1-2H3/t28-/m0/s1; BTNHPUSFPKFAPU-NDEPHWFRSA-N |
CN1CCc2cc(c(cc2C1Cc3ccc(cc3)Oc4ccccc4)Oc 5ccccc5)OC; COc1cc2CCN(C)[C@@H](Cc3ccc(O c4ccccc4)cc3)c2cc1Oc5ccccc5; CN1CCc2cc(c (cc2[C@@H]1Cc3ccc(cc3)Oc4ccccc4)Oc5ccccc 5)OC; COc1cc2CCN(C)[CH](Cc3ccc(Oc4ccccc4 )cc3)c2cc1Oc5ccccc5 |
(1S)-6-methoxy-2-methyl-7-phenoxy-1-[(4-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline; SG-094 |
| 45442 | W4F CHEMBL10557 ZINC000001612328 |
2 | C18 H22 O5 | InChI=1S/C18H22O5/c1-20-1 5-8-7-12(9-14(15)19)5-6-1 3-10-16(21-2)18(23-4)17(1 1-13)22-3/h7-11,19H,5-6H2 ,1-4H3; UXDFUVFNIAJEGM-UHFFFAOYSA-N |
COc1ccc(cc1O)CCc2cc(c(c(c2)OC)OC)OC; COc 1ccc(CCc2cc(OC)c(OC)c(OC)c2)cc1O |
2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol; Erianin |
| 45443 | W4G CHEMBL4788026 |
1 | C18 H14 N4 O | InChI=1S/C18H14N4O/c23-18 -16-7-6-14(15-9-20-21-10- 15)8-17(16)19-12-22(18)11 -13-4-2-1-3-5-13/h1-10,12 H,11H2,(H,20,21); GAVLIPSZXZKQHK-UHFFFAOYSA-N |
c1ccc(cc1)CN2C=Nc3cc(ccc3C2=O)c4c[nH]nc4 ; O=C1N(Cc2ccccc2)C=Nc3cc(ccc13)c4c[nH]n c4; C3(c2ccc(c1cnnc1)cc2N=CN3Cc4ccccc4)= O |
3-benzyl-7-(1H-pyrazol-4-yl)quinazolin-4(3H)-one |
| 45444 | W4H ZINC000002518948 |
1 | C11 H12 N2 O | InChI=1S/C11H12N2O/c1-2-1 0(8-12)13-11(14)9-6-4-3-5 -7-9/h3-7,10H,2H2,1H3,(H, 13,14)/t10-/m0/s1; UAMIRZPPHTZDMI-JTQLQIEISA-N |
CCC(C#N)NC(=O)c1ccccc1; CC[CH](NC(=O)c1c cccc1)C#N; CC[C@H](NC(=O)c1ccccc1)C#N; O =C(NC(C#N)CC)c1ccccc1; CC[C@@H](C#N)NC(= O)c1ccccc1 |
N-[(1S)-1-cyanopropyl]benzamide |
| 45445 | W4I | 9 | C53 H82 O15 | InChI=1S/C53H82O15/c1-3-5 -7-9-11-13-15-17-19-20-22 -23-25-27-29-31-33-35-44( 55)63-38-41(66-45(56)36-3 4-32-30-28-26-24-21-18-16 -14-12-10-8-6-4-2)39-64-5 2-51(62)49(60)47(58)43(68 -52)40-65-53-50(61)48(59) 46(57)42(37-54)67-53/h5-8 ,11-14,17-19,21-23,26-29, 41-43,46-54,57-62H,3-4,9- 10,15-16,20,24-25,30-40H2 ,1-2H3/b7-5-,8-6-,13-11-, 14-12-,19-17-,21-18-,23-2 2-,28-26-,29-27-/t41-,42- ,43-,46+,47+,48+,49+,50-, 51-,52-,53+/m1/s1; NCMDMZMGJSDWGY-ZKVZYNAYSA-N |
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H ](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO [C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O) O)O)O)O)O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C =C\C/C=C\CC; CCC=CCC=CCC=CCC=CCCCCC(=O)O C(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O )O)O)O)COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC; CCC=CCC=CCC=CCC=CCCCCC(=O)O[CH](CO[CH]1O [CH](CO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2 O)[CH](O)[CH](O)[CH]1O)COC(=O)CCCC=CCC=C CC=CCC=CCC=CCC; CC\C=C/C\C=C/C\C=C/C\C=C /CCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO[C@H ]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H ](O)[C@H](O)[C@H]1O)COC(=O)CCC\C=C/C/C=C \C\C=C/C/C=C\C\C=C/CC |
[(2~{S})-3-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate |
| 45446 | W4J | 2 | C16 H24 F N O2 | InChI=1S/C16H24FNO2/c17-1 4-7-6-13(15(19)8-9-18)10- 16(14)20-11-12-4-2-1-3-5- 12/h6-7,10,12,15,19H,1-5, 8-9,11,18H2/t15-/m1/s1; CYDVSJHNBXQOGZ-OAHLLOKOSA-N |
c1cc(c(cc1[C@@H](CCN)O)OCC2CCCCC2)F; c1c c(c(cc1C(CCN)O)OCC2CCCCC2)F; C(C(c1ccc(c (c1)OCC2CCCCC2)F)O)CN; NCC[CH](O)c1ccc(F )c(OCC2CCCCC2)c1; NCC[C@@H](O)c1ccc(F)c( OCC2CCCCC2)c1 |
(1R)-3-amino-1-[3-(cyclohexylmethoxy)-4-fluorophenyl]propan-1-ol |
| 45447 | W4K | 4 | C20 H26 F N O3 | InChI=1S/C20H26FNO3/c1-3- 20(25-14(2)13-24)17-9-8-1 5(12-19(17)22-10-11-23)16 -6-4-5-7-18(16)21/h4-9,12 ,14,20,22-24H,3,10-11,13H 2,1-2H3/t14-,20+/m1/s1; FZXGUZYCKURVPY-VLIAUNLRSA-N |
CC[CH](O[CH](C)CO)c1ccc(cc1NCCO)c2ccccc2 F; CC[C@@H](c1ccc(cc1NCCO)c2ccccc2F)O[C@ H](C)CO; CC[C@H](O[C@H](C)CO)c1ccc(cc1NC CO)c2ccccc2F; CCC(c1ccc(cc1NCCO)c2ccccc2 F)OC(C)CO |
(2~{R})-2-[(1~{S})-1-[4-(2-fluorophenyl)-2-(2-hydroxyethylamino)phenyl]propoxy]propan-1-ol |
| 45448 | W4L ZINC000042369005 |
1 | C12 H18 Cl N3 O | InChI=1S/C12H18ClN3O/c1-3 -14-12(17)9-16(4-2)8-10-5 -6-11(13)15-7-10/h5-7H,3- 4,8-9H2,1-2H3,(H,14,17); CNDPRGRRGUUQLK-UHFFFAOYSA-N |
CCNC(=O)CN(CC)Cc1ccc(nc1)Cl; CCNC(=O)CN( CC)Cc1ccc(Cl)nc1; Clc1ccc(CN(CC)CC(=O)NC C)cn1 |
N~2~-[(6-chloropyridin-3-yl)methyl]-N,N~2~-diethylglycinamide |
| 45449 | W4M | 2 | C23 H27 N5 O3 S | InChI=1S/C23H27N5O3S/c1-3 2-23(28(30)17-29)16-27-22 -9-8-19(14-21(22)24-25-27 )5-2-18-3-6-20(7-4-18)15- 26-10-12-31-13-11-26/h3-4 ,6-9,14,23,29-30H,10-13,1 5-17H2,1H3/t23-/m0/s1; AMIXUMKMQGGIQQ-QHCPKHFHSA-N |
CS[CH](Cn1nnc2cc(ccc12)C#Cc3ccc(CN4CCOCC 4)cc3)N(O)CO; CSC(Cn1c2ccc(cc2nn1)C#Cc3c cc(cc3)CN4CCOCC4)N(CO)O; CS[C@@H](Cn1nnc 2cc(ccc12)C#Cc3ccc(CN4CCOCC4)cc3)N(O)CO; c2(cc1c(n(CC(SC)N(O)CO)nn1)cc2)C#Cc4ccc (CN3CCOCC3)cc4; CS[C@@H](Cn1c2ccc(cc2nn1 )C#Cc3ccc(cc3)CN4CCOCC4)N(CO)O |
(hydroxy{(1S)-1-(methylsulfanyl)-2-[5-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)-1H-benzotriazol-1-yl]ethyl}amino)methanol |
| 45450 | W4N CHEMBL3233016 ZINC000098209546 |
1 | C15 H18 O6 | InChI=1S/C15H18O6/c16-11( 6-9-4-2-1-3-5-9)10-7-15(2 1,14(19)20)8-12(17)13(10) 18/h1-5,7,11-13,16-18,21H ,6,8H2,(H,19,20)/t11-,12+ ,13+,15-/m0/s1; TUXIFONUTATTJM-JLNYLFASSA-N |
O=C(O)C2(O)C=C(C(O)Cc1ccccc1)C(O)C(O)C2; O[C@@H]1C[C@@](O)(C=C([C@@H](O)Cc2ccccc 2)[C@H]1O)C(O)=O; c1ccc(cc1)C[C@@H](C2=C [C@](C[C@H]([C@@H]2O)O)(C(=O)O)O)O; O[CH ]1C[C](O)(C=C([CH](O)Cc2ccccc2)[CH]1O)C( O)=O; c1ccc(cc1)CC(C2=CC(CC(C2O)O)(C(=O) O)O)O |
(1R,4R,5R)-1,4,5-trihydroxy-3-[(1S)-1-hydroxy-2-phenyl]ethylcyclohex-2-ene-1-carboxylic acid |
| 45451 | W4O ZINC000169368794 |
4 | C51 H80 O15 | InChI=1S/C51H80O15/c1-3-5 -7-9-11-13-15-17-19-21-23 -25-27-29-31-33-42(53)61- 36-39(64-43(54)34-32-30-2 8-26-24-22-20-18-16-14-12 -10-8-6-4-2)37-62-50-49(6 0)47(58)45(56)41(66-50)38 -63-51-48(59)46(57)44(55) 40(35-52)65-51/h5-8,11-14 ,17-20,23-26,39-41,44-52, 55-60H,3-4,9-10,15-16,21- 22,27-38H2,1-2H3/b7-5-,8- 6-,13-11-,14-12-,19-17-,2 0-18-,25-23-,26-24-/t39-, 40-,41-,44+,45+,46+,47+,4 8-,49-,50-,51+/m1/s1; VXOQBABFAYTJKD-LAAVQGTGSA-N |
CCC=CCC=CCC=CCC=CCCCCC(=O)OC[CH](CO[CH]1 O[CH](CO[CH]2O[CH](CO)[CH](O)[CH](O)[CH] 2O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCC=CCC= CCC=CCC=CCC; CC/C=C\C/C=C\C/C=C\C/C=C\CC CCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H ]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([ C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCC/C=C\C/ C=C\C/C=C\C/C=C\CC; CC/C=C\C\C=C/C\C=C/C \C=C/CCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO [C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O) [C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCC\C=C/C /C=C\C\C=C/C/C=C\CC; CCC=CCC=CCC=CCC=CCC CCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2 )CO)O)O)O)O)O)O)OC(=O)CCCCC=CCC=CCC=CCC= CCC |
[(2~{S})-3-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate |
| 45452 | W4P | 2 | C23 H22 N6 O3 S | InChI=1S/C23H22N6O3S/c1-3 3-23(29(32)16-31)14-28-21 -9-8-18(12-20(21)25-26-28 )5-2-17-3-6-19(7-4-17)13- 27-11-10-24-22(27)15-30/h 3-4,6-12,16,23,30,32H,13- 15H2,1H3/t23-/m0/s1; PDKPBTURFVUWEE-QHCPKHFHSA-N |
CS[C@@H](Cn1nnc2cc(ccc12)C#Cc3ccc(Cn4ccn c4CO)cc3)N(O)C=O; CSC(Cn1c2ccc(cc2nn1)C# Cc3ccc(cc3)Cn4ccnc4CO)N(C=O)O; CS[CH](Cn 1nnc2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)N( O)C=O; CS[C@@H](Cn1c2ccc(cc2nn1)C#Cc3ccc (cc3)Cn4ccnc4CO)N(C=O)O; c2(cc1c(n(CC(SC )N(O)C=O)nn1)cc2)C#Cc4ccc(Cn3ccnc3CO)cc4 |
N-hydroxy-N-[(1S)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide |
| 45453 | W4Q | 4 | C26 H21 Cl F N O3 | InChI=1S/C26H21ClFNO3/c1- 16-23(30)15-21(17-7-5-4-6 -8-17)29(26(16)18-9-11-19 (28)12-10-18)22-13-20(31- 2)14-24(32-3)25(22)27/h4- 15H,1-3H3; MYSNSNGSKLLDBP-UHFFFAOYSA-N |
COc1cc(OC)c(Cl)c(c1)N2C(=CC(=O)C(=C2c3cc c(F)cc3)C)c4ccccc4; CC1=C(N(C(=CC1=O)c2c cccc2)c3cc(cc(c3Cl)OC)OC)c4ccc(cc4)F |
1-(2-chloranyl-3,5-dimethoxy-phenyl)-2-(4-fluorophenyl)-3-methyl-6-phenyl-pyridin-4-one; IKP104 |
| 45454 | W4R ZINC000035162936 |
1 | C12 H13 Cl2 N O3 | InChI=1S/C12H13Cl2NO3/c1- 15(7-12(17)18-2)11(16)6-8 -9(13)4-3-5-10(8)14/h3-5H ,6-7H2,1-2H3; LGBOFWZQOIRSJS-UHFFFAOYSA-N |
CN(CC(=O)OC)C(=O)Cc1c(cccc1Cl)Cl; Clc1cc cc(Cl)c1CC(=O)N(C)CC(=O)OC; COC(=O)CN(C) C(=O)Cc1c(Cl)cccc1Cl |
methyl N-[(2,6-dichlorophenyl)acetyl]-N-methylglycinate |
| 45455 | W4S ZINC000001674697 |
1 | C7 H8 N4 | InChI=1S/C7H8N4/c1-11-3-2 -5-6(8)9-4-10-7(5)11/h2-4 H,1H3,(H2,8,9,10); KSOREMDAQHJJKY-UHFFFAOYSA-N |
Cn2ccc1c(ncnc12)N; Cn1ccc2c(N)ncnc12; Cn 1ccc2c1ncnc2N |
7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
| 45456 | W4T ZINC000000170060 |
0 | C9 H10 Br N O2 | InChI=1S/C9H10BrNO2/c10-7 -3-1-2-6(4-7)8(11)5-9(12) 13/h1-4,8H,5,11H2,(H,12,1 3)/t8-/m0/s1; RLYAXKJHJUXZOT-QMMMGPOBSA-N |
N[CH](CC(O)=O)c1cccc(Br)c1; c1cc(cc(c1)B r)C(CC(=O)O)N; c1cc(cc(c1)Br)[C@H](CC(=O )O)N; N[C@@H](CC(O)=O)c1cccc(Br)c1 |
3-bromo-S-beta-phenylalanine; (3S)-3-azanyl-3-(3-bromophenyl)propanoic acid |
| 45457 | W4U ZINC000000119473 |
2 | C12 H13 Cl O2 | InChI=1S/C12H13ClO2/c13-1 0-5-3-9(4-6-10)12(11(14)1 5)7-1-2-8-12/h3-6H,1-2,7- 8H2,(H,14,15); QJNFJEMGWIQMJT-UHFFFAOYSA-N |
c1cc(ccc1C2(CCCC2)C(=O)O)Cl; OC(=O)C1(CC CC1)c2ccc(Cl)cc2 |
1-(4-chlorophenyl)cyclopentane-1-carboxylic acid |
| 45458 | W4V ZINC000007636250 |
1 | C8 H9 N5 | InChI=1S/C8H9N5/c9-7-5-2- 1-3-6(5)12-8-10-4-11-13(7 )8/h4H,1-3,9H2; IMQBKTYGTJTOGV-UHFFFAOYSA-N |
Nc1n2ncnc2nc3CCCc13; n3n2c(c1CCCc1nc2nc3 )N; c1nc2nc3c(c(n2n1)N)CCC3 |
6,7-dihydro-5H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-amine |
| 45459 | W4W ZINC000058393654 |
1 | C11 H18 N2 O S | InChI=1S/C11H18N2OS/c1-2- 10-5-3-4-7-13(10)11(14)9- 15-8-6-12/h10H,2-5,7-9H2, 1H3/t10-/m0/s1; OAMONVOBQLFHBS-JTQLQIEISA-N |
CC[CH]1CCCCN1C(=O)CSCC#N; CC[C@H]1CCCCN1 C(=O)CSCC#N; O=C(CSCC#N)N1CCCCC1CC; CCC1 CCCCN1C(=O)CSCC#N |
({2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl}sulfanyl)acetonitrile |
| 45460 | W4X | 9 | C22 H15 N O5 | InChI=1S/C22H15NO5/c24-19 -9-7-15(11-20(19)25)23-12 -17(21(26)22(27)28)16-10- 14(6-8-18(16)23)13-4-2-1- 3-5-13/h1-12,24-25H,(H,27 ,28); WKTMYKMXGIXMJJ-UHFFFAOYSA-N |
c1ccc(cc1)c2ccc3c(c2)c(cn3c4ccc(c(c4)O)O )C(=O)C(=O)O; OC(=O)C(=O)c1cn(c2ccc(O)c( O)c2)c3ccc(cc13)c4ccccc4 |
2-[1-[3,4-bis(oxidanyl)phenyl]-5-phenyl-indol-3-yl]-2-oxidanylidene-ethanoic acid |
| 45461 | W4Y CHEMBL4297594 DB12440 |
1 | C11 H15 N3 O2 S | InChI=1S/C11H15N3O2S/c1-7 (2)16-6-5-14-8-3-4-12-9(8 )10(15)13-11(14)17/h3-4,7 ,12H,5-6H2,1-2H3,(H,13,15 ,17); FVJCUZCRPIMVLB-UHFFFAOYSA-N |
C1(=O)NC(N(CCOC(C)C)c2ccnc12)=S; CC(C)OC CN1c2cc[nH]c2C(=O)NC1=S; CC(C)OCCN1C(=S) NC(=O)c2[nH]ccc12 |
1-{2-[(propan-2-yl)oxy]ethyl}-2-sulfanylidene-1,2,3,5-tetrahydro-4H-pyrrolo[3,2-d]pyrimidin-4-one |
| 45462 | W4Z ZINC000083260603 |
1 | C8 H15 N O6 | InChI=1S/C8H15NO6/c1-3(10 )9-2-4-5(11)6(12)7(13)8(1 4)15-4/h4-8,11-14H,2H2,1H 3,(H,9,10)/t4-,5-,6+,7-,8 +/m1/s1; ZZYSBICZTKUVNL-CBQIKETKSA-N |
CC(=O)NC[C@@H]1[C@H]([C@@H]([C@H]([C@H]( O1)O)O)O)O; CC(=O)NC[C@H]1O[C@H](O)[C@H] (O)[C@@H](O)[C@@H]1O; CC(=O)NC[CH]1O[CH] (O)[CH](O)[CH](O)[CH]1O; CC(=O)NCC1C(C(C (C(O1)O)O)O)O |
N-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl]ethanamide |
| 45463 | W50 ZINC000004819486 |
1 | C13 H18 Br N O2 | InChI=1S/C13H18BrNO2/c14- 12-5-1-2-6-13(12)17-10-11 (16)9-15-7-3-4-8-15/h1-2, 5-6,11,16H,3-4,7-10H2/t11 -/m0/s1; ZPUOKDVHZIOSSX-NSHDSACASA-N |
c1ccc(c(c1)OCC(CN2CCCC2)O)Br; O[CH](COc1 ccccc1Br)CN2CCCC2; O[C@H](COc1ccccc1Br)C N2CCCC2; OC(COc1ccccc1Br)CN1CCCC1; c1ccc (c(c1)OC[C@H](CN2CCCC2)O)Br |
(2S)-1-(2-bromophenoxy)-3-(pyrrolidin-1-yl)propan-2-ol |
| 45464 | W51 | 1 | C11 H15 Cl N4 | InChI=1S/C11H15ClN4/c12-9 -10(13)14-6-15-11(9)16-5- 7-1-3-8(16)4-2-7/h6-8H,1- 5H2,(H2,13,14,15)/t7-,8+; KOPSTLNXEGIBTP-OCAPTIKFSA-N |
Nc1ncnc(N2CC3CCC2CC3)c1Cl; C3C2CN(c1c(c( N)ncn1)Cl)C(CC2)C3; c1nc(c(c(n1)N2CC3CCC 2CC3)Cl)N |
6-[(1s,4s)-2-azabicyclo[2.2.2]octan-2-yl]-5-chloropyrimidin-4-amine |
| 45465 | W52 | 4 | C22 H15 N O4 | InChI=1S/C22H15NO4/c24-17 -9-7-16(8-10-17)23-13-19( 21(25)22(26)27)18-12-15(6 -11-20(18)23)14-4-2-1-3-5 -14/h1-13,24H,(H,26,27); JLROENQELDGFNR-UHFFFAOYSA-N |
c1ccc(cc1)c2ccc3c(c2)c(cn3c4ccc(cc4)O)C( =O)C(=O)O; Oc1ccc(cc1)n2cc(C(=O)C(O)=O)c 3cc(ccc23)c4ccccc4 |
2-[1-(4-hydroxyphenyl)-5-phenyl-indol-3-yl]-2-oxidanylidene-ethanoic acid |
| 45466 | W53 | 0 | C23 H26 N8 O | InChI=1S/C23H26N8O/c24-10 -1-11-27-23(32)16(12-17-6 -2-14-4-8-19(25)30-21(14) 28-17)13-18-7-3-15-5-9-20 (26)31-22(15)29-18/h2-9,1 6H,1,10-13,24H2,(H,27,32) (H2,25,28,30)(H2,26,29,31 ); CXQMELVFJVOVGR-UHFFFAOYSA-N |
c1cc(nc2c1ccc(n2)N)CC(Cc3ccc4ccc(nc4n3)N )C(=O)NCCCN; NCCCNC(=O)C(Cc1ccc2ccc(N)nc 2n1)Cc3ccc4ccc(N)nc4n3 |
3-(7-azanyl-1,8-naphthyridin-2-yl)-2-[(7-azanyl-1,8-naphthyridin-2-yl)methyl]-~{N}-(3-azanylpropyl)propanamide |
| 45467 | W54 CHEMBL6594 DB08723 |
2 | C18 H20 Cl2 N2 O3 | InChI=1S/C18H20Cl2N2O3/c1 -12-9-14(25-22-12)5-3-2-4 -7-23-17-15(19)10-13(11-1 6(17)20)18-21-6-8-24-18/h 9-11H,2-8H2,1H3; JJDHAOLOHQTGMG-UHFFFAOYSA-N |
Clc3c(OCCCCCc1onc(c1)C)c(Cl)cc(C2=NCCO2) c3; Cc1cc(on1)CCCCCOc2c(cc(cc2Cl)C3=NCCO 3)Cl; Cc1cc(CCCCCOc2c(Cl)cc(cc2Cl)C3=NCC O3)on1 |
5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLY)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE; WIN54954 |
| 45468 | W55 ZINC000000158998 |
1 | C10 H8 O3 | InChI=1S/C10H8O3/c11-10(1 2)8-5-7-3-1-2-4-9(7)13-6- 8/h1-5H,6H2,(H,11,12); DEBZQUFVQZPPLC-UHFFFAOYSA-N |
OC(=O)C1=Cc2ccccc2OC1; c1ccc2c(c1)C=C(CO 2)C(=O)O; O=C(O)C1=Cc2ccccc2OC1 |
2H-1-benzopyran-3-carboxylic acid |
| 45469 | W56 CHEMBL165024 DB08724 ZINC000001530456 |
1 | C19 H24 N2 O3 | InChI=1S/C19H24N2O3/c1-14 -12-18(24-21-14)6-4-3-5-1 1-22-17-9-7-16(8-10-17)19 -20-15(2)13-23-19/h7-10,1 2,15H,3-6,11,13H2,1-2H3/t 15-/m0/s1; UXIYKMARWUSIKU-HNNXBMFYSA-N |
N1=C(OCC1C)c3ccc(OCCCCCc2onc(c2)C)cc3; C c1cc(on1)CCCCCOc2ccc(cc2)C3=N[C@H](CO3)C ; Cc1cc(on1)CCCCCOc2ccc(cc2)C3=NC(CO3)C; C[CH]1COC(=N1)c2ccc(OCCCCCc3onc(C)c3)cc 2; C[C@H]1COC(=N1)c2ccc(OCCCCCc3onc(C)c3 )cc2 |
5-(5-(4-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE; COMPOUND V(S) |
| 45470 | W57 | 1 | C10 H10 N6 O2 | InChI=1S/C10H10N6O2/c1-17 -7-2-6(18-15-7)3-16-5-14- 9(11)8-10(16)13-4-12-8/h2 ,4-5H,3,11H2,1H3; QLMLRFCQHHBNLC-UHFFFAOYSA-N |
COc1cc(on1)Cn2cnc(c-3ncnc23)N; COc1cc(Cn 2cnc(N)c3ncnc23)on1; c3(CN2C=NC(=C1N=CN= C12)N)onc(c3)OC |
3-[(3-methoxy-1,2-oxazol-5-yl)methyl]-3H-purin-6-amine |
| 45471 | W58 CHEMBL5517987 |
1 | C13 H15 N | InChI=1S/C13H15N/c1-2-13( 9-14-7-1)12-6-4-10-3-5-11 (10)8-12/h2,4,6,8,14H,1,3 ,5,7,9H2; MOJPEWKNYNURQQ-UHFFFAOYSA-N |
C1CC=C(CN1)c2ccc3CCc3c2; c1cc2c(cc1C3=CC CNC3)CC2 |
5-(3-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,3,6-tetrahydropyridine |
| 45472 | W59 CHEMBL24787 DB08725 |
1 | C22 H30 N2 O3 | InChI=1S/C22H30N2O3/c1-3- 19-16-26-22(23-19)18-10-1 2-20(13-11-18)25-14-8-6-4 -5-7-9-21-15-17(2)24-27-2 1/h10-13,15,19H,3-9,14,16 H2,1-2H3/t19-/m0/s1; PZDSRPCFNWOUFP-IBGZPJMESA-N |
CC[C@H]1COC(=N1)c2ccc(cc2)OCCCCCCCc3cc(n o3)C; CCC1COC(=N1)c2ccc(cc2)OCCCCCCCc3cc (no3)C; CC[CH]1COC(=N1)c2ccc(OCCCCCCCc3o nc(C)c3)cc2; CC[C@H]1COC(=N1)c2ccc(OCCCC CCCc3onc(C)c3)cc2; N1=C(OCC1CC)c3ccc(OCC CCCCCc2onc(c2)C)cc3 |
5-(7-(5-HYDRO-4-ETHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE; COMPOUND III(S) |
| 45473 | W5A | 1 | C10 H10 N6 S | InChI=1S/C10H10N6S/c1-6-1 5-7(3-17-6)2-16-5-14-9(11 )8-10(16)13-4-12-8/h3-5H, 2,11H2,1H3; RQKKPLMKELKMJU-UHFFFAOYSA-N |
Cc1nc(cs1)Cn2cnc(c-3ncnc23)N; Cc1scc(Cn2 cnc(N)c3ncnc23)n1; c1(csc(n1)C)CN2C=3C(= C(N)N=C2)N=CN=3 |
3-[(2-methyl-1,3-thiazol-4-yl)methyl]-3H-purin-6-amine |
| 45474 | W5B CHEMBL122570 ZINC000001758852 |
2 | C12 H10 O | InChI=1S/C12H10O/c13-12-8 -4-7-11(9-12)10-5-2-1-3-6 -10/h1-9,13H; UBXYXCRCOKCZIT-UHFFFAOYSA-N |
c1ccc(cc1)c2cccc(c2)O; Oc1cccc(c1)c2cccc c2 |
3-phenylphenol |
| 45475 | W5C ZINC000000273623 |
1 | C11 H11 N3 O S | InChI=1S/C11H11N3OS/c1-14 -8-12-13-11(14)16-7-10(15 )9-5-3-2-4-6-9/h2-6,8H,7H 2,1H3; MQPQQMUJJODTTJ-UHFFFAOYSA-N |
Cn1cnnc1SCC(=O)c2ccccc2; Cn1cnnc1SCC(=O) c1ccccc1 |
2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethan-1-one |
| 45476 | W5D | 1 | C13 H18 N4 O | InChI=1S/C13H18N4O/c1-2-6 -17(7-9-18-8-3-1)13-11-4- 5-14-12(11)15-10-16-13/h4 -5,10H,1-3,6-9H2,(H,14,15 ,16); UZDOXWRWKJXTPZ-UHFFFAOYSA-N |
c1c[nH]c2c1c(ncn2)N3CCCCCOCC3; c2(c1ccnc 1ncn2)N3CCOCCCCC3; C1CCOCCN(CC1)c2ncnc3[ nH]ccc23 |
4-(1,4-oxazonan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine |
| 45477 | W5E | 2 | C22 H15 N O6 | InChI=1S/C22H15NO6/c24-15 -3-1-2-12(8-15)13-4-6-18- 16(9-13)17(21(27)22(28)29 )11-23(18)14-5-7-19(25)20 (26)10-14/h1-11,24-26H,(H ,28,29); YLJSVPRLLLDXAV-UHFFFAOYSA-N |
c1cc(cc(c1)O)c2ccc3c(c2)c(cn3c4ccc(c(c4) O)O)C(=O)C(=O)O; Oc1cccc(c1)c2ccc3n(cc(C (=O)C(O)=O)c3c2)c4ccc(O)c(O)c4 |
2-[1-[3,4-bis(oxidanyl)phenyl]-5-(3-hydroxyphenyl)indol-3-yl]-2-oxidanylidene-ethanoic acid |
| 45478 | W5F CHEMBL180966 ZINC000003996003 |
1 | C24 H24 F N O3 | InChI=1S/C24H24FNO3/c1-26 (17-24(27)28)16-15-23(20- 7-11-21(25)12-8-20)29-22- 13-9-19(10-14-22)18-5-3-2 -4-6-18/h2-14,23H,15-17H2 ,1H3,(H,27,28)/t23-/m1/s1; FDORQEIHOKEJNX-HSZRJFAPSA-N |
CN(CC[C@@H](Oc1ccc(cc1)c2ccccc2)c3ccc(F) cc3)CC(O)=O; CN(CC[C@H](c1ccc(cc1)F)Oc2c cc(cc2)c3ccccc3)CC(=O)O; CN(CC[CH](Oc1cc c(cc1)c2ccccc2)c3ccc(F)cc3)CC(O)=O; CN(C CC(c1ccc(cc1)F)Oc2ccc(cc2)c3ccccc3)CC(=O )O |
ALX5407; 2-[[(3~{R})-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methyl-amino]ethanoic acid; ALX-5407; (R)-NFPS |
| 45479 | W5G | 1 | C13 H16 N4 | InChI=1S/C13H16N4/c1-3-13 (4-5-13)8-17(7-1)12-10-2- 6-14-11(10)15-9-16-12/h2, 6,9H,1,3-5,7-8H2,(H,14,15 ,16); GGTHBUVHAUVHID-UHFFFAOYSA-N |
n2c1nccc1c(nc2)N4CCCC3(CC3)C4; C1CN(CC2( C1)CC2)c3ncnc4[nH]ccc34; c1c[nH]c2c1c(nc n2)N3CCCC4(C3)CC4 |
4-(5-azaspiro[2.5]octan-5-yl)-7H-pyrrolo[2,3-d]pyrimidine |
| 45480 | W5H ZINC000005783630 |
1 | C7 H9 N O2 | InChI=1S/C7H9NO2/c1-8-4-2 -3-6(8)5-7(9)10/h2-4H,5H2 ,1H3,(H,9,10); SYYOUHJJSOLSJD-UHFFFAOYSA-N |
Cn1cccc1CC(=O)O; Cn1cccc1CC(O)=O; OC(=O) Cc1cccn1C |
(1-methyl-1H-pyrrol-2-yl)acetic acid |
| 45481 | W5I ZINC000019861874 |
1 | C10 H13 N O4 | InChI=1S/C10H13NO4/c1-15- 10(14)7(11)4-6-2-3-8(12)9 (13)5-6/h2-3,5,7,12-13H,4 ,11H2,1H3/t7-/m1/s1; XBBDACCLCFWBSI-SSDOTTSWSA-N |
COC(=O)[CH](N)Cc1ccc(O)c(O)c1; COC(=O)[C @@H](Cc1ccc(c(c1)O)O)N; COC(=O)[C@H](N)C c1ccc(O)c(O)c1; COC(=O)C(Cc1ccc(c(c1)O)O )N |
L-Dopa methyl ester; methyl (2R)-2-azanyl-3-[3,4-bis(oxidanyl)phenyl]propanoate; melevodopa; levodopa methyl ester (LDME) |
| 45482 | W5J CHEMBL5203439 |
1 | C10 H12 N4 O2 | InChI=1S/C10H12N4O2/c1-14 (5-3-8(15)16)10-7-2-4-11- 9(7)12-6-13-10/h2,4,6H,3, 5H2,1H3,(H,15,16)(H,11,12 ,13); GRUOKIVOQBHPDL-UHFFFAOYSA-N |
CN(CCC(O)=O)c1ncnc2[nH]ccc12; CN(CCC(=O) O)c1c2cc[nH]c2ncn1; c1nc2nccc2c(n1)N(C)C CC(O)=O |
N-methyl-N-7H-pyrrolo[2,3-d]pyrimidin-4-yl-beta-alanine |
| 45483 | W5K | 2 | C20 H26 F N O3 | InChI=1S/C20H26FNO3/c1-3- 20(25-14(2)13-24)17-9-8-1 5(12-19(17)22-10-11-23)16 -6-4-5-7-18(16)21/h4-9,12 ,14,20,22-24H,3,10-11,13H 2,1-2H3/t14-,20-/m1/s1; FZXGUZYCKURVPY-JLTOFOAXSA-N |
CC[CH](O[CH](C)CO)c1ccc(cc1NCCO)c2ccccc2 F; CC[C@@H](O[C@H](C)CO)c1ccc(cc1NCCO)c2 ccccc2F; CCC(c1ccc(cc1NCCO)c2ccccc2F)OC( C)CO; CC[C@H](c1ccc(cc1NCCO)c2ccccc2F)O[ C@H](C)CO |
(2~{R})-2-[(1~{R})-1-[4-(2-fluorophenyl)-2-(2-hydroxyethylamino)phenyl]propoxy]propan-1-ol |
| 45484 | W5L ZINC000002685828 |
1 | C10 H14 Cl N O2 | InChI=1S/C10H14ClNO2/c1-7 -4-9(2-3-10(7)11)14-6-8(1 3)5-12/h2-4,8,13H,5-6,12H 2,1H3/t8-/m1/s1; GRDZVACAKYVZEP-MRVPVSSYSA-N |
Cc1cc(ccc1Cl)OC[C@@H](CN)O; Cc1cc(OC[C@H ](O)CN)ccc1Cl; Cc1cc(OCC(O)CN)ccc1Cl; Cc 1cc(ccc1Cl)OCC(CN)O; Cc1cc(OC[CH](O)CN)c cc1Cl |
(2R)-1-amino-3-(4-chloro-3-methylphenoxy)propan-2-ol |
| 45485 | W5M CHEMBL66076 |
1 | C6 H8 N6 | InChI=1S/C6H8N6/c1-12-2-9 -3-4(7)10-6(8)11-5(3)12/h 2H,1H3,(H4,7,8,10,11); NMJOZGVQPPGGFV-UHFFFAOYSA-N |
Cn2cnc1c(nc(N)nc12)N; Cn1cnc2c(N)nc(N)nc 12; Cn1cnc2c1nc(nc2N)N |
9-methyl-9H-purine-2,6-diamine |
| 45486 | W5N | 2 | C23 H40 N2 O5 | InChI=1S/C23H40N2O5/c1-14 (2)6-11-18-23(4,30-18)20- 19(28-5)17(12-13-22(20,3) 27)29-21(26)25-16-9-7-15( 24)8-10-16/h6,15-20,27H,7 -13,24H2,1-5H3,(H,25,26)/ t15-,16-,17-,18+,19-,20+, 22-,23+/m1/s1; HIVGAXHLTXHXTO-PGPLIXAESA-N |
CO[C@@H]1[C@@H](CC[C@@](C)(O)[C@H]1[C@@] 2(C)O[C@H]2CC=C(C)C)OC(=O)N[C@H]3CC[C@H] (N)CC3; CO[CH]1[CH](CC[C](C)(O)[CH]1[C]2 (C)O[CH]2CC=C(C)C)OC(=O)N[CH]3CC[CH](N)C C3; CC(=CCC1C(O1)(C)C2C(C(CCC2(C)O)OC(=O )NC3CCC(CC3)N)OC)C; CC(=CC[C@H]1[C@@](O1 )(C)[C@H]2[C@@H]([C@@H](CC[C@@]2(C)O)OC( =O)NC3CCC(CC3)N)OC)C |
[(1~{R},2~{S},3~{S},4~{R})-2-methoxy-4-methyl-3-[(2~{R},3~{S})-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-oxidanyl-cyclohexyl] ~{N}-(4-azanylcyclohexyl)carbamate; (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]-1-oxaspiro[2.5]oct-6-yl N-(trans-4-aminocyclohexyl)carbamate |
| 45487 | W5O ZINC000066031938 |
1 | C20 H20 Cl F3 N2 O | InChI=1S/C20H20ClF3N2O/c2 1-17-14(9-6-10-15(17)20(2 2,23)24)19(27)26-18(13-7- 2-1-3-8-13)16-11-4-5-12-2 5-16/h1-3,6-10,16,18,25H, 4-5,11-12H2,(H,26,27)/t16 -,18-/m1/s1; MEZRZVWPLXVLSO-SJLPKXTDSA-N |
c1ccc(cc1)C(C2CCCCN2)NC(=O)c3cccc(c3Cl)C (F)(F)F; FC(F)(F)c1cccc(C(=O)N[CH]([CH]2 CCCCN2)c3ccccc3)c1Cl; c1ccc(cc1)[C@H]([C @H]2CCCCN2)NC(=O)c3cccc(c3Cl)C(F)(F)F; F C(F)(F)c1cccc(C(=O)N[C@@H]([C@H]2CCCCN2) c3ccccc3)c1Cl |
SSR504734; 2-chloranyl-~{N}-[(~{R})-phenyl-[(2~{R})-piperidin-2-yl]methyl]-3-(trifluoromethyl)benzamide |
| 45488 | W5P CHEMBL5194582 ZINC000336438344 |
1 | C11 H13 F N4 | InChI=1S/C11H13FN4/c12-8- 2-1-5-16(6-8)11-9-3-4-13- 10(9)14-7-15-11/h3-4,7-8H ,1-2,5-6H2,(H,13,14,15)/t 8-/m1/s1; QSYGVQIPKLCKAM-MRVPVSSYSA-N |
F[CH]1CCCN(C1)c2ncnc3[nH]ccc23; c1c[nH]c 2c1c(ncn2)N3CCCC(C3)F; c1nc3nccc3c(n1)N2 CCCC(F)C2; c1c[nH]c2c1c(ncn2)N3CCC[C@H]( C3)F; F[C@@H]1CCCN(C1)c2ncnc3[nH]ccc23 |
4-[(3R)-3-fluoropiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine |
| 45489 | W5Q ZINC000035138949 |
1 | C12 H16 F2 N2 O | InChI=1S/C12H16F2N2O/c1-3 -15-12(17)7-16-8(2)10-5-4 -9(13)6-11(10)14/h4-6,8,1 6H,3,7H2,1-2H3,(H,15,17)/ t8-/m0/s1; MBDHDPFJMNIJOR-QMMMGPOBSA-N |
CCNC(=O)CN[C@@H](C)c1ccc(cc1F)F; CCNC(=O )CN[C@@H](C)c1ccc(F)cc1F; CCNC(=O)CNC(C) c1ccc(cc1F)F; CCNC(=O)CN[CH](C)c1ccc(F)c c1F; Fc1cc(F)ccc1C(C)NCC(=O)NCC |
N~2~-[(1S)-1-(2,4-difluorophenyl)ethyl]-N-ethylglycinamide |
| 45490 | W5R CHEMBL5315627 |
2 | C25 H34 F3 N3 O4 | InChI=1S/C25H34F3N3O4/c1- 29(2)14-12-18-21(23(32)34 -6)20(16-8-10-17(11-9-16) 25(26,27)28)22(24(33)35-7 )19(31(18)5)13-15-30(3)4/ h8-11,20H,12-15H2,1-7H3; VUSSPBFUEJHDJC-UHFFFAOYSA-N |
CN1C(=C(C(C(=C1CCN(C)C)C(=O)OC)c2ccc(cc2 )C(F)(F)F)C(=O)OC)CCN(C)C; COC(=O)C1=C(C CN(C)C)N(C)C(=C(C1c2ccc(cc2)C(F)(F)F)C(= O)OC)CCN(C)C |
dimethyl 2,6-bis[2-(dimethylamino)ethyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4~{H}-pyridine-3,5-dicarboxylate |
| 45491 | W5S ZINC000003888754 |
1 | C13 H14 N4 O | InChI=1S/C13H14N4O/c1-8-9 (2)17(6-10-4-3-5-18-10)13 -11(8)12(14)15-7-16-13/h3 -5,7H,6H2,1-2H3,(H2,14,15 ,16); JOCMWXDUQHVTDD-UHFFFAOYSA-N |
n1(c2c(c(c1C)C)c(ncn2)N)Cc3ccco3; Cc1c(n (c2c1c(ncn2)N)Cc3ccco3)C; Cc1n(Cc2occc2) c3ncnc(N)c3c1C |
7-[(furan-2-yl)methyl]-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
| 45492 | W5T | 1 | C14 H19 Cl N2 O3 S | InChI=1S/C14H19ClN2O3S/c1 -11(18)16-10-12-6-8-17(9- 7-12)21(19,20)14-4-2-13(1 5)3-5-14/h2-5,12H,6-10H2, 1H3,(H,16,18); TUFYUMNYEVIILH-UHFFFAOYSA-N |
CC(=O)NCC1CCN(CC1)S(=O)(=O)c2ccc(cc2)Cl; CC(=O)NCC1CCN(CC1)[S](=O)(=O)c2ccc(Cl)c c2 |
~{N}-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamide |
| 45493 | W5U CHEMBL4545780 ZINC000000213474 |
2 | C11 H15 F N2 O | InChI=1S/C11H15FN2O/c1-14 (2)8-7-13-11(15)9-3-5-10( 12)6-4-9/h3-6H,7-8H2,1-2H 3,(H,13,15); XLSAVXTWRCBMRA-UHFFFAOYSA-N |
O=C(NCCN(C)C)c1ccc(F)cc1; CN(C)CCNC(=O)c 1ccc(F)cc1; CN(C)CCNC(=O)c1ccc(cc1)F |
N-[2-(dimethylamino)ethyl]-4-fluorobenzamide |
| 45494 | W5V | 2 | C19 H16 F2 N4 O4 | InChI=1S/C19H16F2N4O4/c1- 29-13-9-10(5-7-22-13)6-8- 23-18(27)15-16(26)19(28)2 5-17(24-15)14-11(20)3-2-4 -12(14)21/h2-5,7,9,26H,6, 8H2,1H3,(H,23,27)(H,24,25 ,28); PXMDINKIDXMYND-UHFFFAOYSA-N |
COc1cc(ccn1)CCNC(=O)C2=C(C(=O)N=C(N2)c3c (cccc3F)F)O; COc1cc(CCNC(=O)C2=C(O)C(=O) N=C(N2)c3c(F)cccc3F)ccn1; C2(=C(C(=O)N=C (c1c(F)cccc1F)N2)O)C(=O)NCCc3cc(OC)ncc3 |
2-(2,6-difluorophenyl)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide |
| 45495 | W5W CHEMBL5589612 |
1 | C18 H20 O7 | InChI=1S/C18H20O7/c1-7-6- 10(19)8(2)13-11(7)17(22)2 5-14-9(3)12(20)15(21)18(4 ,23-5)16(14)24-13/h6,15-1 6,19,21H,1-5H3/t15-,16+,1 8+/m1/s1; KMXWTZIYEQGIFH-RYRKJORJSA-N |
CO[C@@]1(C)[C@H](O)C(=O)C(=C2OC(=O)c3c(C )cc(O)c(C)c3O[C@H]12)C; Cc1cc(c(c2c1C(=O )OC3=C(C(=O)C(C(C3O2)(C)OC)O)C)C)O; CO[C ]1(C)[CH](O)C(=O)C(=C2OC(=O)c3c(C)cc(O)c (C)c3O[CH]12)C; Cc1cc(c(c2c1C(=O)OC3=C(C (=O)[C@H]([C@]([C@H]3O2)(C)OC)O)C)C)O |
(1S,2S,11aS)-1-methoxy-1,4,7,10-tetramethyl-2,9-bis(oxidanyl)-2,11a-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione |
| 45496 | W5X | 1 | C19 H22 Cl F N4 O | InChI=1S/C19H22ClFN4O/c1- 23-7-13-14(8-23)15(13)9-2 5(19(26)18-10-24(2)11-22- 18)6-12-3-4-17(21)16(20)5 -12/h3-5,10-11,13-15H,6-9 H2,1-2H3/t13-,14+,15-; KYLOBHXXQOZRKK-QDMKHBRRSA-N |
Cn1cc(nc1)C(=O)N(Cc2ccc(c(c2)Cl)F)CC3[C@ H]4[C@@H]3CN(C4)C; Cn1cc(nc1)C(=O)N(Cc2c cc(c(c2)Cl)F)CC3C4C3CN(C4)C; CN1C[CH]2[C H](C1)C2CN(Cc3ccc(F)c(Cl)c3)C(=O)c4cn(C) cn4; CN1C[C@@H]2[C@H](C1)C2CN(Cc3ccc(F)c (Cl)c3)C(=O)c4cn(C)cn4 |
PF-3463275; ~{N}-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-1-methyl-~{N}-[[(1~{R},5~{S})-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]imidazole-4-carboxamide |
| 45497 | W5Y CHEMBL1162053 ZINC000028865861 |
3 | C19 H23 N7 O7 S | InChI=1S/C19H23N7O7S/c20- 11(6-10-4-2-1-3-5-10)18(2 9)25-34(30,31)32-7-12-14( 27)15(28)19(33-12)26-9-24 -13-16(21)22-8-23-17(13)2 6/h1-5,8-9,11-12,14-15,19 ,27-28H,6-7,20H2,(H,25,29 )(H2,21,22,23)/t11-,12+,1 4+,15+,19+/m0/s1; QGOJGCAOMCBQFJ-QTOWJTHWSA-N |
N[CH](Cc1ccccc1)C(=O)N[S](=O)(=O)OC[CH]2 O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34; c1 ccc(cc1)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]2 [C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O )N; c1ccccc1CC(N)C(=O)NS(=O)(OCC2OC(C(C2 O)O)n3c4c(nc3)c(ncn4)N)=O; c1ccc(cc1)CC( C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc 4N)O)O)N; N[C@@H](Cc1ccccc1)C(=O)N[S](=O )(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3c nc4c(N)ncnc34 |
5'-O-(L-phenylalanylsulfamoyl)adenosine |
| 45498 | W5Z CHEMBL3494125 ZINC000041816232 |
3 | C12 H12 F N3 O | InChI=1S/C12H12FN3O/c13-1 1-3-1-2-10(8-11)12(17)15- 5-7-16-6-4-14-9-16/h1-4,6 ,8-9H,5,7H2,(H,15,17); JDPNLLCNTLNJHF-UHFFFAOYSA-N |
Fc1cccc(c1)C(=O)NCCn2ccnc2; c1cc(cc(c1)F )C(=O)NCCn2ccnc2; Fc1cccc(c1)C(=O)NCCn1c cnc1 |
3-fluoro-N-[2-(1H-imidazol-1-yl)ethyl]benzamide |
| 45499 | W61 CHEMBL2058971 ZINC000084690752 |
2 | C22 H26 F3 N5 O S | InChI=1S/C22H26F3N5OS/c23 -22(24,25)20-12-19(16-3-1 -2-4-17(16)27-20)29-7-5-2 8(6-8-29)15-11-18(26-13-1 5)21(31)30-9-10-32-14-30/ h1-4,12,15,18,26H,5-11,13 -14H2/t15-,18-/m0/s1; JWKZKADFQDTDIU-YJBOKZPZSA-N |
FC(F)(F)c1cc(N2CCN(CC2)[C@@H]3CN[C@@H](C 3)C(=O)N4CCSC4)c5ccccc5n1; c1ccc2c(c1)c( cc(n2)C(F)(F)F)N3CCN(CC3)[C@H]4C[C@H](NC 4)C(=O)N5CCSC5; c1ccc2c(c1)c(cc(n2)C(F)( F)F)N3CCN(CC3)C4CC(NC4)C(=O)N5CCSC5; FC( F)(F)c1cc(N2CCN(CC2)[CH]3CN[CH](C3)C(=O) N4CCSC4)c5ccccc5n1; O=C(N1CCSC1)C5NCC(N4 CCN(c2c3ccccc3nc(c2)C(F)(F)F)CC4)C5 |
1,3-thiazolidin-3-yl[(2S,4S)-4-{4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl}pyrrolidin-2-yl]methanone |
| 45500 | W62 CHEMBL31184 ZINC000001530818 |
2 | C20 H12 | InChI=1S/C20H12/c1-2-7-17 -15(4-1)12-16-9-8-13-5-3- 6-14-10-11-18(17)20(16)19 (13)14/h1-12H; FMMWHPNWAFZXNH-UHFFFAOYSA-N |
c1ccc2c(c1)cc3ccc4cccc5c4c3c2cc5; c1ccc2 c(c1)cc3ccc4cccc5ccc2c3c45 |
benzo[a]pyrene |
| 45501 | W63 ZINC000007198471 |
3 | C11 H14 Cl N O2 S | InChI=1S/C11H14ClNO2S/c1- 8(16-6-5-14)11(15)13-10-4 -2-3-9(12)7-10/h2-4,7-8,1 4H,5-6H2,1H3,(H,13,15)/t8 -/m0/s1; UXGQSNBNMMTFDK-QMMMGPOBSA-N |
C[CH](SCCO)C(=O)Nc1cccc(Cl)c1; Clc1cc(NC (=O)C(C)SCCO)ccc1; C[C@H](SCCO)C(=O)Nc1c ccc(Cl)c1; C[C@@H](C(=O)Nc1cccc(c1)Cl)SC CO; CC(C(=O)Nc1cccc(c1)Cl)SCCO |
(2S)-N-(3-chlorophenyl)-2-[(2-hydroxyethyl)sulfanyl]propanamide |
| 45502 | W64 CHEMBL3818545 ZINC000584905750 |
8 | C18 H25 N5 | InChI=1S/C18H25N5/c1-14-9 -16(21-18(19)10-14)4-3-15 -11-17(13-20-12-15)23-7-5 -22(2)6-8-23/h9-13H,3-8H2 ,1-2H3,(H2,19,21); QJETXLUKROHQMG-UHFFFAOYSA-N |
Cc1cc(nc(c1)N)CCc2cc(cnc2)N3CCN(CC3)C; C N1CCN(CC1)c2cncc(CCc3cc(C)cc(N)n3)c2 |
4-methyl-6-(2-(5-(4-methylpiperazin-1-yl)pyridin-3-yl)ethyl)pyridin-2-amine |
| 45503 | W65 ZINC000001708231 |
1 | C8 H6 F2 O | InChI=1S/C8H6F2O/c9-8(10) 7(11)6-4-2-1-3-5-6/h1-5,8 H; OLYKCPDTXVZOQF-UHFFFAOYSA-N |
c1ccc(cc1)C(=O)C(F)F; FC(F)C(=O)c1ccccc1 | 2,2-bis(fluoranyl)-1-phenyl-ethanone |
| 45504 | W66 CHEMBL3818373 ZINC000584905758 |
4 | C17 H24 N4 | InChI=1S/C17H24N4/c1-13-8 -16(21-17(18)9-13)6-5-15- 10-14(11-20-12-15)4-3-7-1 9-2/h8-12,19H,3-7H2,1-2H3 ,(H2,18,21); YUXWMCKGSHXUGW-UHFFFAOYSA-N |
Cc1cc(nc(c1)N)CCc2cc(cnc2)CCCNC; CNCCCc1 cncc(CCc2cc(C)cc(N)n2)c1 |
4-METHYL-6-(2-(5-(3-(METHYLAMINO)PROPYL)PYRIDIN-3-YL)ETHYL)PYRIDIN-2-AMINE |
| 45505 | W67 CHEMBL3818566 ZINC000584905752 |
8 | C18 H26 N4 | InChI=1S/C18H26N4/c1-14-9 -17(21-18(19)10-14)7-6-16 -11-15(12-20-13-16)5-4-8- 22(2)3/h9-13H,4-8H2,1-3H3 ,(H2,19,21); TUAXAWZDVAYXFN-UHFFFAOYSA-N |
Cc1cc(nc(c1)N)CCc2cc(cnc2)CCCN(C)C; CN(C )CCCc1cncc(CCc2cc(C)cc(N)n2)c1 |
6-(2-(5-(3-(DIMETHYLAMINO)PROPYL)PYRIDIN-3-YL)ETHYL)-4-METHYLPYRIDIN-2-AMINE |
| 45506 | W68 CHEMBL4079135 |
8 | C18 H24 F N3 | InChI=1S/C18H24FN3/c1-13- 8-17(22-18(20)9-13)6-5-15 -10-14(4-3-7-21-2)11-16(1 9)12-15/h8-12,21H,3-7H2,1 -2H3,(H2,20,22); PEJWJTGGAYICCM-UHFFFAOYSA-N |
Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CCCNC; CNCC Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1; Fc2cc(CC c1cc(cc(n1)N)C)cc(c2)CCCNC |
6-(2-{3-fluoro-5-[3-(methylamino)propyl]phenyl}ethyl)-4-methylpyridin-2-amine |
| 45507 | W69 CHEMBL4094689 |
8 | C19 H26 F N3 | InChI=1S/C19H26FN3/c1-14- 9-18(22-19(21)10-14)7-6-1 6-11-15(12-17(20)13-16)5- 4-8-23(2)3/h9-13H,4-8H2,1 -3H3,(H2,21,22); QAFLXFWRGFNYKW-UHFFFAOYSA-N |
Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CCCN(C)C; C N(C)CCCc1cc(F)cc(CCc2cc(C)cc(N)n2)c1; Fc 1cc(cc(c1)CCCN(C)C)CCc2cc(cc(n2)N)C |
6-(2-{3-[3-(dimethylamino)propyl]-5-fluorophenyl}ethyl)-4-methylpyridin-2-amine |
| 45508 | W6A CHEMBL312668 ZINC000001683100 |
5 | C9 H6 Cl N O2 | InChI=1S/C9H6ClNO2/c10-6- 2-1-3-7-5(6)4-8(11-7)9(12 )13/h1-4,11H,(H,12,13); VXZHQADIRFFCMJ-UHFFFAOYSA-N |
c2cc1c(cc(C(O)=O)n1)c(c2)Cl; c1cc2c(cc([ nH]2)C(=O)O)c(c1)Cl; OC(=O)c1[nH]c2cccc( Cl)c2c1 |
4-chloro-1H-indole-2-carboxylic acid |
| 45509 | W6B CHEMBL5564812 |
1 | C19 H13 Cl F N O2 | InChI=1S/C19H13ClFNO2/c20 -15-7-4-8-17(18(15)12-5-2 -1-3-6-12)22-16-10-9-13(2 1)11-14(16)19(23)24/h1-11 ,22H,(H,23,24); SQBLSUWMJNVDPR-UHFFFAOYSA-N |
c1ccc(cc1)c2c(cccc2Cl)Nc3ccc(cc3C(=O)O)F ; OC(=O)c1cc(F)ccc1Nc2cccc(Cl)c2c3ccccc3 |
2-[(3-chloranyl-2-phenyl-phenyl)amino]-5-fluoranyl-benzoic acid |
| 45510 | W6C ZINC000058282474 |
1 | C10 H17 N3 O3 | InChI=1S/C10H17N3O3/c1-7( 6-16-3)11-10(15)8-4-5-9(1 4)13(2)12-8/h7H,4-6H2,1-3 H3,(H,11,15)/t7-/m0/s1; NVYYVNOWRGBMCS-ZETCQYMHSA-N |
CC(COC)NC(=O)C1=NN(C(=O)CC1)C; COC[C@H]( C)NC(=O)C1=NN(C)C(=O)CC1; C[C@@H](COC)NC (=O)C1=NN(C(=O)CC1)C; O=C(NC(C)COC)C=1CC C(=O)N(C)N=1; COC[CH](C)NC(=O)C1=NN(C)C( =O)CC1 |
N-[(2S)-1-methoxypropan-2-yl]-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide |
| 45511 | W6D CHEMBL4538677 ZINC000032199226 |
3 | C9 H8 N2 O | InChI=1S/C9H8N2O/c10-9(12 )7-2-1-3-8-6(7)4-5-11-8/h 1-5,11H,(H2,10,12); ACRGIRLCXXEJCS-UHFFFAOYSA-N |
c1cc(c2cc[nH]c2c1)C(=O)N; NC(=O)c1cccc2[ nH]ccc12; c2nc1cccc(C(N)=O)c1c2 |
1H-indole-4-carboxamide |
| 45512 | W6E | 2 | C10 H8 N6 | InChI=1S/C10H8N6/c11-10-1 2-4-7-2-1-6(3-8(7)14-10)9 -5-13-16-15-9/h1-5H,(H2,1 1,12,14)(H,13,15,16); BRODMNADNZNYMX-UHFFFAOYSA-N |
c1cc2cnc(nc2cc1c3cnn[nH]3)N; Nc1ncc2ccc( cc2n1)c3[nH]nnc3 |
7-(1~{H}-1,2,3-triazol-5-yl)quinazolin-2-amine |
| 45513 | W6F | 0 | C39 H51 N6 O6 S2 | InChI=1S/C39H50N6O6S2/c1- 27-11-12-29-28(13-16-44(2 )32(29)23-27)24-37-45(31- 7-3-4-8-33(31)53-37)25-36 (47)41-15-18-50-20-22-51- 21-19-49-17-14-40-35(46)1 0-6-5-9-34-38-30(26-52-34 )42-39(48)43-38/h3-4,7-8, 11-13,16,23-24,30,34,38H, 5-6,9-10,14-15,17-22,25-2 6H2,1-2H3,(H3-,40,41,42,4 3,46,47,48)/p+1/t30-,34-, 38?/m0/s1; OPDJCBUXWAHTAM-PJXAABHXSA-O |
Cc1ccc2c(c1)N(C=CC2=Cc3[n+](c4ccccc4s3)C C(=O)NCCOCCOCCOCCNC(=O)CCCCC5C6C(CS5)NC( =O)N6)C; Cc1ccc\2c(c1)N(C=C/C2=C\c3[n+]( c4ccccc4s3)CC(=O)NCCOCCOCCOCCNC(=O)CCCC[ C@H]5[C@@H]6[C@H](CS5)NC(=O)N6)C; CN1C=C C(=Cc2sc3ccccc3[n+]2CC(=O)NCCOCCOCCOCCNC (=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)c6ccc( C)cc16; O=C1NC2C(CCCCC(=O)NCCOCCOCCOCCNC (=O)C[n+]3c4ccccc4sc3/C=C3\C=CN(C)c4cc(C )ccc43)SCC2N1; CN1C=CC(=C\c2sc3ccccc3[n+ ]2CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[ C@@H]5NC(=O)N[C@H]45)/c6ccc(C)cc16 |
2-[(E)-(1,7-dimethylquinolin-4(1H)-ylidene)methyl]-3-{2,16-dioxo-20-[(3aR,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-1,3-benzothiazol-3-ium |
| 45514 | W6G CHEMBL5486160 ZINC000000438614 |
3 | C8 H7 N3 O2 S2 | InChI=1S/C8H7N3O2S2/c12-1 5(13,7-4-2-1-3-5-7)11-8-1 0-9-6-14-8/h1-6H,(H,10,11 ); CQVBWAMMROBBPU-UHFFFAOYSA-N |
c1ccc(cc1)S(=O)(=O)Nc2nncs2; O=[S](=O)(N c1scnn1)c2ccccc2; c1(ccccc1)S(Nc2scnn2)( =O)=O |
N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide |
| 45515 | W6H | 2 | C11 H13 N O3 S | InChI=1S/C11H13NO3S/c1-12 (7-11(14)15-2)10(13)4-3-9 -5-6-16-8-9/h3-6,8H,7H2,1 -2H3/b4-3+; XQYMSCAMMFMULA-ONEGZZNKSA-N |
COC(=O)CN(C)C(=O)/C=C/c1cscc1; O=C(/C=C/ c1ccsc1)N(C)CC(=O)OC; CN(CC(=O)OC)C(=O)C =Cc1ccsc1; CN(CC(=O)OC)C(=O)/C=C/c1ccsc1 ; COC(=O)CN(C)C(=O)C=Cc1cscc1 |
methyl N-methyl-N-[(2E)-3-(thiophen-3-yl)prop-2-enoyl]glycinate |
| 45516 | W6J CHEMBL4515199 ZINC000019015194 |
1 | C10 H15 N3 | InChI=1S/C10H15N3/c1-2-6- 12-10(4-1)13-8-3-5-11-7-9 -13/h1-2,4,6,11H,3,5,7-9H 2; YIVVBOYHOANILT-UHFFFAOYSA-N |
C1CNCCN(C1)c2ccccn2; C2CN(c1ncccc1)CCCN2 ; c1ccnc(c1)N2CCCNCC2 |
1-(pyridin-2-yl)-1,4-diazepane |
| 45517 | W6K CHEMBL5563556 |
1 | C20 H16 Cl N O2 | InChI=1S/C20H16ClNO2/c1-1 3-7-5-11-16(18(13)20(23)2 4)22-17-12-6-10-15(21)19( 17)14-8-3-2-4-9-14/h2-12, 22H,1H3,(H,23,24); RETKATZYCRROBY-UHFFFAOYSA-N |
Cc1cccc(Nc2cccc(Cl)c2c3ccccc3)c1C(O)=O; Cc1cccc(c1C(=O)O)Nc2cccc(c2c3ccccc3)Cl |
2-[(3-chloranyl-2-phenyl-phenyl)amino]-6-methyl-benzoic acid |
| 45518 | W6L CHEMBL4565195 ZINC000034550000 |
1 | C9 H10 N2 | InChI=1S/C9H10N2/c10-7-6- 9(11)8-4-2-1-3-5-8/h1-5,9 H,6,11H2/t9-/m1/s1; YHBWEFKGUHZLOA-SECBINFHSA-N |
N[CH](CC#N)c1ccccc1; c1ccc(cc1)C(CC#N)N; NC(CC#N)c1ccccc1; c1ccc(cc1)[C@@H](CC#N )N; N[C@H](CC#N)c1ccccc1 |
(3R)-3-amino-3-phenylpropanenitrile |
| 45519 | W6M | 1 | C12 H11 N3 O4 | InChI=1S/C12H11N3O4/c1-7- 14-10(19-15-7)6-13-11(16) 8-3-2-4-9(5-8)12(17)18/h2 -5H,6H2,1H3,(H,13,16)(H,1 7,18); MSLQEHYKFTUMQL-UHFFFAOYSA-N |
c2(C(NCc1nc(C)no1)=O)cccc(C(O)=O)c2; Cc1 nc(on1)CNC(=O)c2cccc(c2)C(=O)O; Cc1noc(C NC(=O)c2cccc(c2)C(O)=O)n1 |
3-{[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}benzoic acid |
| 45520 | W6O | 4 | C22 H24 Cl2 N2 O3 S | InChI=1S/C22H24Cl2N2O3S/c 1-14-2-6-20(7-3-14)30(28, 29)26-12-17-8-16(9-18(17) 13-26)22(27)25-11-15-4-5- 19(23)10-21(15)24/h2-7,10 ,16-18H,8-9,11-13H2,1H3,( H,25,27)/t16-,17+,18-; LGIZBXBXVOKOLX-BCDXTJNWSA-N |
Cc1ccc(cc1)S(=O)(=O)N2CC3CC(CC3C2)C(=O)N Cc4ccc(cc4Cl)Cl; Cc1ccc(cc1)[S](=O)(=O)N 2C[CH]3CC(C[CH]3C2)C(=O)NCc4ccc(Cl)cc4Cl ; Cc1ccc(cc1)S(=O)(=O)N2C[C@H]3CC(C[C@H] 3C2)C(=O)NCc4ccc(cc4Cl)Cl; Cc1ccc(cc1)[S ](=O)(=O)N2C[C@H]3CC(C[C@H]3C2)C(=O)NCc4 ccc(Cl)cc4Cl |
(3~{a}~{R},6~{a}~{S})-~{N}-[(2,4-dichlorophenyl)methyl]-2-(4-methylphenyl)sulfonyl-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-5-carboxamide |
| 45521 | W6P CHEMBL40823 ZINC000002020050 |
3 | C8 H7 N O | InChI=1S/C8H7NO/c10-8-5-6 -3-1-2-4-7(6)9-8/h1-4H,5H 2,(H,9,10); JYGFTBXVXVMTGB-UHFFFAOYSA-N |
O=C1Cc2ccccc2N1; c1ccc2c(c1)CC(=O)N2; C2 (=O)Cc1c(cccc1)N2 |
1,3-dihydro-2H-indol-2-one |
| 45522 | W6Q | 0 | C13 H20 N2 O2 | InChI=1S/C13H20N2O2/c1-8- 4-5-9(2)11(6-8)7-15-13(17 )12(16)10(3)14/h4-6,10,12 ,16H,7,14H2,1-3H3,(H,15,1 7)/t10-,12+/m0/s1; VHLSQFGLCXFUNO-CMPLNLGQSA-N |
Cc1ccc(c(c1)CNC(=O)[C@@H]([C@H](C)N)O)C; Cc1ccc(c(c1)CNC(=O)C(C(C)N)O)C; C[CH](N )[CH](O)C(=O)NCc1cc(C)ccc1C; C[C@H](N)[C @@H](O)C(=O)NCc1cc(C)ccc1C |
(2~{R},3~{S})-3-azanyl-~{N}-[(2,5-dimethylphenyl)methyl]-2-oxidanyl-butanamide |
| 45523 | W6R ZINC000006039190 |
1 | C9 H13 N O S | InChI=1S/C9H13NOS/c1-2-4- 9(11)10-7-8-5-3-6-12-8/h3 ,5-6H,2,4,7H2,1H3,(H,10,1 1); GQINGVFITOTQOL-UHFFFAOYSA-N |
CCCC(=O)NCc1sccc1; CCCC(=O)NCc1cccs1; O= C(NCc1cccs1)CCC |
N-[(thiophen-2-yl)methyl]butanamide |
| 45524 | W6S CHEMBL4522902 ZINC000019685960 |
1 | C8 H13 N3 | InChI=1S/C8H13N3/c1-4-9-5 -2-7(1)8-3-6-10-11-8/h3,6 -7,9H,1-2,4-5H2,(H,10,11); FCKYIGWJVZIPLK-UHFFFAOYSA-N |
C1CC(CCN1)c2cc[nH]n2; c1c[nH]nc1C2CCNCC2 ; c2cc(C1CCNCC1)nn2 |
4-(1H-pyrazol-3-yl)piperidine |
| 45525 | W6T CHEMBL187951 ZINC000005519265 |
2 | C8 H7 N3 | InChI=1S/C8H7N3/c9-8-10-5 -6-3-1-2-4-7(6)11-8/h1-5H ,(H2,9,10,11); CZAAKPFIWJXPQT-UHFFFAOYSA-N |
c1ccc2c(c1)cnc(n2)N; Nc1ncc2ccccc2n1 | quinazolin-2-amine |
| 45526 | W6U | 2 | C55 H70 N12 O7 S | InChI=1S/C55H70N12O7S/c1- 8-23-66-51(71)42-33-57-53 (62-49(42)67(66)45-13-11- 12-44(60-45)55(6,7)73)59- 39-18-20-40(21-19-39)64-2 7-25-63(26-28-64)24-9-10- 29-74-30-22-46(69)61-48(5 4(3,4)5)52(72)65-34-41(68 )31-43(65)50(70)56-32-37- 14-16-38(17-15-37)47-36(2 )58-35-75-47/h8,11-21,33, 35,41,43,48,68,73H,1,9-10 ,22-32,34H2,2-7H3,(H,56,7 0)(H,61,69)(H,57,59,62)/t 41-,43+,48-/m1/s1; QQLAKZIDPLGLSV-VZUPZQALSA-N |
Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H] (CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCOCCCCN4C CN(CC4)c5ccc(cc5)Nc6ncc7c(n6)N(N(C7=O)CC =C)c8cccc(n8)C(C)(C)O)O; Cc1ncsc1c2ccc(C NC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)CC OCCCCN4CCN(CC4)c5ccc(Nc6ncc7C(=O)N(CC=C) N(c8cccc(n8)C(C)(C)O)c7n6)cc5)C(C)(C)C)c c2; Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C (=O)C(C(C)(C)C)NC(=O)CCOCCCCN4CCN(CC4)c5 ccc(cc5)Nc6ncc7c(n6)N(N(C7=O)CC=C)c8cccc (n8)C(C)(C)O)O; Cc1ncsc1c2ccc(CNC(=O)[C@ @H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCC CCN4CCN(CC4)c5ccc(Nc6ncc7C(=O)N(CC=C)N(c 8cccc(n8)C(C)(C)O)c7n6)cc5)C(C)(C)C)cc2 |
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[4-[4-[4-[[3-oxidanylidene-1-[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]-2-prop-2-enyl-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| 45527 | W6V CHEMBL90846 ZINC000000039994 |
2 | C10 H8 N2 O S | InChI=1S/C10H8N2OS/c13-9( 8-4-2-1-3-5-8)12-10-11-6- 7-14-10/h1-7H,(H,11,12,13 ); SCQBDADQAVXTMZ-UHFFFAOYSA-N |
c1ccc(cc1)C(=O)Nc2nccs2; O=C(Nc1sccn1)c2 ccccc2; c2c(C(=O)Nc1nccs1)cccc2 |
N-(1,3-thiazol-2-yl)benzamide |
| 45528 | W6W ZINC000014242185 |
3 | C11 H15 Br N2 O | InChI=1S/C11H15BrN2O/c1-1 4(7-6-11(13)15)8-9-4-2-3- 5-10(9)12/h2-5H,6-8H2,1H3 ,(H2,13,15); MUUHBGHVBAJHCL-UHFFFAOYSA-N |
CN(CCC(N)=O)Cc1ccccc1Br; Brc1ccccc1CN(C) CCC(N)=O; CN(CCC(=O)N)Cc1ccccc1Br |
N~3~-[(2-bromophenyl)methyl]-N~3~-methyl-beta-alaninamide |
| 45529 | W6X ZINC000001693867 |
1 | C3 H3 F3 O | InChI=1S/C3H3F3O/c1-2(7)3 (4,5)6/h1H3; FHUDAMLDXFJHJE-UHFFFAOYSA-N |
CC(=O)C(F)(F)F | 1,1,1-tris(fluoranyl)propan-2-one |
| 45530 | W6Y CHEMBL3990529 ZINC000098209547 |
2 | C18 H14 N2 O6 | InChI=1S/C18H14N2O6/c21-1 5-13(14(17(24)25)19-18(26 )20-15)7-5-9-4-6-11-10(8- 9)2-1-3-12(11)16(22)23/h1 -4,6,8H,5,7H2,(H,22,23)(H ,24,25)(H2,19,20,21,26); HZDGWRFIJPFNAF-UHFFFAOYSA-N |
c1cc2cc(ccc2c(c1)C(=O)O)CCC3=C(NC(=O)NC3 =O)C(=O)O; OC(=O)C1=C(CCc2ccc3c(cccc3C(O )=O)c2)C(=O)NC(=O)N1; O=C1NC(C(=O)O)=C(C (=O)N1)CCc3cc2cccc(C(=O)O)c2cc3 |
5-[2-(5-carboxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 45531 | W6Z | 1 | C3 H5 F3 O2 | InChI=1S/C3H5F3O2/c1-2(7, 8)3(4,5)6/h7-8H,1H3; BQAKXJSYMYZORI-UHFFFAOYSA-N |
CC(C(F)(F)F)(O)O; CC(O)(O)C(F)(F)F | 1,1,1-tris(fluoranyl)propane-2,2-diol |
| 45532 | W70 CHEMBL3990117 ZINC000098209548 |
2 | C19 H16 N2 O5 | InChI=1S/C19H16N2O5/c22-1 7-15(16(18(23)24)20-19(25 )21-17)11-8-12-6-9-14(10- 7-12)26-13-4-2-1-3-5-13/h 1-7,9-10H,8,11H2,(H,23,24 )(H2,20,21,22,25); DAKJFQHVJAEZED-UHFFFAOYSA-N |
OC(=O)C1=C(CCc2ccc(Oc3ccccc3)cc2)C(=O)NC (=O)N1; c1ccc(cc1)Oc2ccc(cc2)CCC3=C(NC(= O)NC3=O)C(=O)O |
2,6-dioxo-5-[2-(4-phenoxyphenyl)ethyl]-1,2,3,6- tetrahydropyrimidine-4-carboxylic acid |
| 45533 | W71 CHEMBL283639 DB08726 ZINC000001530460 |
7 | C20 H26 N2 O3 | InChI=1S/C20H26N2O3/c1-16 -15-19(25-22-16)7-5-3-2-4 -6-13-23-18-10-8-17(9-11- 18)20-21-12-14-24-20/h8-1 1,15H,2-7,12-14H2,1H3; FKLJPTJMIBLJAV-UHFFFAOYSA-N |
Cc1cc(CCCCCCCOc2ccc(cc2)C3=NCCO3)on1; Cc 1cc(on1)CCCCCCCOc2ccc(cc2)C3=NCCO3; N1=C (OCC1)c3ccc(OCCCCCCCc2onc(c2)C)cc3 |
5-(7-(4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE; COMPOUND IV |
| 45534 | W72 ZINC000058649978 |
1 | C11 H21 N O9 | InChI=1S/C11H21NO9/c13-3- 4-7(16)5(14)1-12(4)2-6(15 )8(17)9(18)10(19)11(20)21 /h4-10,13-19H,1-3H2,(H,20 ,21)/t4-,5-,6+,7-,8-,9+,1 0-/m1/s1; ULVYPTHABPSARY-OMCDLXCCSA-N |
OC[CH]1[CH](O)[CH](O)CN1C[CH](O)[CH](O)[ CH](O)[CH](O)C(O)=O; C1C(C(C(N1CC(C(C(C( C(=O)O)O)O)O)O)CO)O)O; C1[C@H]([C@@H]([C @H]([N@@]1C[C@@H]([C@H]([C@@H]([C@H](C(= O)O)O)O)O)O)CO)O)O; O=C(O)C(O)C(O)C(O)C( O)CN1C(C(O)C(O)C1)CO; OC[C@@H]1[C@@H](O) [C@H](O)CN1C[C@H](O)[C@@H](O)[C@H](O)[C@ @H](O)C(O)=O |
6-DEOXY-6-[(2R,3R,4R)-3,4-DIHYDROXY-2-(HYDROXYMETHYL)PYRROLIDIN-1-YL]-L-GULONIC ACID |
| 45535 | W73 CHEMBL3991296 ZINC000098209549 |
2 | C21 H16 N2 O4 | InChI=1S/C21H16N2O4/c24-1 9-17(18(20(25)26)22-21(27 )23-19)10-9-13-11-12-5-1- 2-6-14(12)16-8-4-3-7-15(1 3)16/h1-8,11H,9-10H2,(H,2 5,26)(H2,22,23,24,27); ALPWFSMWGPSLIH-UHFFFAOYSA-N |
c1ccc2c(c1)cc(c3c2cccc3)CCC4=C(NC(=O)NC4 =O)C(=O)O; OC(=O)C1=C(CCc2cc3ccccc3c4ccc cc24)C(=O)NC(=O)N1 |
2,6-dioxo-5-[2-(phenanthren-9-yl)ethyl]-1,2,3,6- tetrahydropyrimidine-4-carboxylic acid |
| 45536 | W74 CHEMBL3990946 ZINC000098209550 |
2 | C14 H11 F3 N2 O5 | InChI=1S/C14H11F3N2O5/c15 -14(16,17)24-8-4-1-7(2-5- 8)3-6-9-10(12(21)22)18-13 (23)19-11(9)20/h1-2,4-5H, 3,6H2,(H,21,22)(H2,18,19, 20,23); OMXOEMCOOCDBTO-UHFFFAOYSA-N |
OC(=O)C1=C(CCc2ccc(OC(F)(F)F)cc2)C(=O)NC (=O)N1; c1cc(ccc1CCC2=C(NC(=O)NC2=O)C(=O )O)OC(F)(F)F; O=C1NC(C(=O)O)=C(C(=O)N1)C Cc2ccc(OC(F)(F)F)cc2 |
2,6-dioxo-5-{2-[4-(trifluoromethoxy)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 45537 | W75 CHEMBL3990712 ZINC000098209551 |
2 | C15 H16 N2 O6 | InChI=1S/C15H16N2O6/c1-22 -9-5-8(6-10(7-9)23-2)3-4- 11-12(14(19)20)16-15(21)1 7-13(11)18/h5-7H,3-4H2,1- 2H3,(H,19,20)(H2,16,17,18 ,21); WVWPBPAOHICERF-UHFFFAOYSA-N |
COc1cc(cc(c1)OC)CCC2=C(NC(=O)NC2=O)C(=O) O; COc1cc(CCC2=C(NC(=O)NC2=O)C(O)=O)cc(O C)c1; O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cc(OC )cc(OC)c2 |
5-[2-(3,5-dimethoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 45538 | W76 CHEMBL3990766 ZINC000098209552 |
2 | C14 H14 N2 O5 | InChI=1S/C14H14N2O5/c1-21 -9-4-2-3-8(7-9)5-6-10-11( 13(18)19)15-14(20)16-12(1 0)17/h2-4,7H,5-6H2,1H3,(H ,18,19)(H2,15,16,17,20); OLFHVSKJWZJMKR-UHFFFAOYSA-N |
COc1cccc(CCC2=C(NC(=O)NC2=O)C(O)=O)c1; O =C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc(OC)c2; COc1cccc(c1)CCC2=C(NC(=O)NC2=O)C(=O)O |
5-[2-(3-methoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 45539 | W77 ZINC000000092107 |
5 | C12 H8 Cl2 N2 O | InChI=1S/C12H8Cl2N2O/c13- 8-3-4-10(11(14)6-8)12(17) 16-9-2-1-5-15-7-9/h1-7H,( H,16,17); RQQYPUUCNNBJEH-UHFFFAOYSA-N |
Clc1ccc(c(Cl)c1)C(=O)Nc2cccnc2; c1cc(cnc 1)NC(=O)c2ccc(cc2Cl)Cl; c2cc(NC(=O)c1ccc (Cl)cc1Cl)cnc2 |
2,4-dichloro-N-(pyridin-3-yl)benzamide |
| 45540 | W78 CHEMBL5437294 |
1 | C20 H22 F N9 O10 P2 S2 | InChI=1S/C20H22FN9O10P2S2 /c21-10-14-9(38-19(10)30- 6-26-12-16(22)23-4-24-17( 12)30)3-36-42(34,44)40-15 -13(31)8(2-35-41(33,43)39 -14)37-20(15)29-5-25-11-7 (29)1-27-28-18(11)32/h1,4 -6,8-10,13-15,19-20,31H,2 -3H2,(H,28,32)(H,33,43)(H ,34,44)(H2,22,23,24)/t8-, 9-,10-,13-,14-,15-,19-,20 -,41-,42-/m1/s1; DAWAAQFAHQWLHI-UWLLIWRMSA-N |
c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5 C(C(COP(=O)(O4)S)OC5n6cnc7c6C=NNC7=O)O)S )F)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[ P@](S)(=O)O[C@@H]5[C@H](O)[C@@H](CO[P@]( S)(=O)O[C@H]4[C@H]3F)O[C@H]5n6cnc7C(=O)N N=Cc67; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([ C@H]4[C@H](O3)CO[P@](=O)(O[C@@H]5[C@@H]( [C@@H](CO[P@](=O)(O4)S)O[C@H]5n6cnc7c6C= NNC7=O)O)S)F)N; Nc1ncnc2n(cnc12)[CH]3O[C H]4CO[P](S)(=O)O[CH]5[CH](O)[CH](CO[P](S )(=O)O[CH]4[CH]3F)O[CH]5n6cnc7C(=O)NN=Cc 67 |
3-[(1~{R},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9-fluoranyl-18-oxidanyl-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-6~{H}-imidazo[4,5-d]pyridazin-7-one |
| 45541 | W79 CHEMBL4071288 |
4 | C21 H24 N4 | InChI=1S/C21H24N4/c1-15-8 -20(25-21(22)9-15)7-6-17- 11-19(14-24-13-17)18-5-3- 4-16(10-18)12-23-2/h3-5,8 -11,13-14,23H,6-7,12H2,1- 2H3,(H2,22,25); MGNVQSKYSZRQCR-UHFFFAOYSA-N |
Nc1nc(cc(c1)C)CCc2cc(cnc2)c3cccc(c3)CNC; CNCc1cccc(c1)c2cncc(CCc3cc(C)cc(N)n3)c2 ; Cc1cc(nc(c1)N)CCc2cc(cnc2)c3cccc(c3)CN C |
4-methyl-6-[2-(5-{3-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine |
| 45542 | W7A CHEMBL3990960 ZINC000098209553 |
3 | C19 H16 N2 O4 | InChI=1S/C19H16N2O4/c22-1 7-15(16(18(23)24)20-19(25 )21-17)11-8-12-6-9-14(10- 7-12)13-4-2-1-3-5-13/h1-7 ,9-10H,8,11H2,(H,23,24)(H 2,20,21,22,25); UYFCRZJXNNSAAC-UHFFFAOYSA-N |
c1ccc(cc1)c2ccc(cc2)CCC3=C(NC(=O)NC3=O)C (=O)O; OC(=O)C1=C(CCc2ccc(cc2)c3ccccc3)C (=O)NC(=O)N1 |
2,6-dioxo-5-[2-(4-phenylphenyl)ethyl]-1,2,3,6- tetrahydropyrimidine-4-carboxylic acid |
| 45543 | W7B CHEMBL3990337 ZINC000098209554 |
2 | C17 H14 N2 O4 | InChI=1S/C17H14N2O4/c20-1 5-13(14(16(21)22)18-17(23 )19-15)9-8-11-6-3-5-10-4- 1-2-7-12(10)11/h1-7H,8-9H 2,(H,21,22)(H2,18,19,20,2 3); SLNOQVWHLSWYRT-UHFFFAOYSA-N |
OC(=O)C1=C(CCc2cccc3ccccc23)C(=O)NC(=O)N 1; c1ccc2c(c1)cccc2CCC3=C(NC(=O)NC3=O)C( =O)O |
5-[2-(naphthalen-1-yl)ethyl]-2,6-dioxo-1,2,3,6- tetrahydropyrimidine-4-carboxylic acid |
| 45544 | W7C CHEMBL3990559 ZINC000098209555 |
2 | C18 H16 N2 O5 | InChI=1S/C18H16N2O5/c1-25 -14-4-2-3-11-9-10(5-7-12( 11)14)6-8-13-15(17(22)23) 19-18(24)20-16(13)21/h2-5 ,7,9H,6,8H2,1H3,(H,22,23) (H2,19,20,21,24); SCGCODCCRGHFSO-UHFFFAOYSA-N |
COc1cccc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)cc c12; COc1cccc2c1ccc(c2)CCC3=C(NC(=O)NC3= O)C(=O)O; O=C1NC(C(=O)O)=C(C(=O)N1)CCc3c c2cccc(OC)c2cc3 |
5-[2-(5-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 45545 | W7D CHEMBL3991297 ZINC000098209556 |
2 | C18 H16 N2 O5 | InChI=1S/C18H16N2O5/c1-25 -14-4-2-3-11-7-5-10(9-13( 11)14)6-8-12-15(17(22)23) 19-18(24)20-16(12)21/h2-5 ,7,9H,6,8H2,1H3,(H,22,23) (H2,19,20,21,24); OBSDXASMOUFNPX-UHFFFAOYSA-N |
COc1cccc2c1cc(cc2)CCC3=C(NC(=O)NC3=O)C(= O)O; COc1cccc2ccc(CCC3=C(NC(=O)NC3=O)C(O )=O)cc12; O=C1NC(C(=O)O)=C(C(=O)N1)CCc3c c2c(OC)cccc2cc3 |
5-[2-(8-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 45546 | W7E CHEMBL2059008 ZINC000084687867 |
7 | C24 H26 N4 O7 S | InChI=1S/C24H26N4O7S/c1-1 4-27-19-7-4-16(13-20(19)3 6-14)28-21(29)8-9-25-24(3 4)26-10-11-35-17-5-2-15(3 -6-17)12-18(22(30)31)23(3 2)33/h2-7,13,18H,8-12H2,1 H3,(H,28,29)(H,30,31)(H,3 2,33)(H2,25,26,34); YPEMYPUMNYOIMU-UHFFFAOYSA-N |
Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)NCCOc3ccc( cc3)CC(C(=O)O)C(=O)O; O=C(O)C(C(=O)O)Cc3 ccc(OCCNC(=O)NCCC(=O)Nc1ccc2nc(sc2c1)C)c c3; Cc1sc2cc(NC(=O)CCNC(=O)NCCOc3ccc(CC( C(O)=O)C(O)=O)cc3)ccc2n1 |
2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxidanylidene-propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid; 2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxo-propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid |
| 45547 | W7F CHEMBL3990625 ZINC000098209557 |
2 | C18 H16 N2 O5 | InChI=1S/C18H16N2O5/c1-25 -12-7-5-10-3-2-4-11(14(10 )9-12)6-8-13-15(17(22)23) 19-18(24)20-16(13)21/h2-5 ,7,9H,6,8H2,1H3,(H,22,23) (H2,19,20,21,24); YMSWTHCRKDTGCQ-UHFFFAOYSA-N |
COc1ccc2cccc(CCC3=C(NC(=O)NC3=O)C(O)=O)c 2c1; COc1ccc2cccc(c2c1)CCC3=C(NC(=O)NC3= O)C(=O)O; O=C1NC(C(=O)O)=C(C(=O)N1)CCc3c 2cc(OC)ccc2ccc3 |
5-[2-(7-methoxynaphthalen-1-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 45548 | W7G CHEMBL3991295 ZINC000098209558 |
2 | C14 H14 N2 O5 | InChI=1S/C14H14N2O5/c1-21 -10-5-3-2-4-8(10)6-7-9-11 (13(18)19)15-14(20)16-12( 9)17/h2-5H,6-7H2,1H3,(H,1 8,19)(H2,15,16,17,20); JZYBTHRIIGVDDH-UHFFFAOYSA-N |
COc1ccccc1CCC2=C(NC(=O)NC2=O)C(=O)O; O=C 1NC(C(=O)O)=C(C(=O)N1)CCc2ccccc2OC; COc1 ccccc1CCC2=C(NC(=O)NC2=O)C(O)=O |
5-[2-(2-methoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 45549 | W7H CHEMBL3991249 ZINC000098209559 |
2 | C17 H14 N2 O4 | InChI=1S/C17H14N2O4/c20-1 5-13(14(16(21)22)18-17(23 )19-15)8-6-10-5-7-11-3-1- 2-4-12(11)9-10/h1-5,7,9H, 6,8H2,(H,21,22)(H2,18,19, 20,23); KSYLGIQAFNZWOO-UHFFFAOYSA-N |
O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccccc2cc 3; c1ccc2cc(ccc2c1)CCC3=C(NC(=O)NC3=O)C( =O)O; OC(=O)C1=C(CCc2ccc3ccccc3c2)C(=O)N C(=O)N1 |
5-[2-(naphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 45550 | W7I CHEMBL3991403 ZINC000098209560 |
2 | C18 H16 N2 O5 | InChI=1S/C18H16N2O5/c1-25 -14-9-11-5-3-2-4-10(11)8- 12(14)6-7-13-15(17(22)23) 19-18(24)20-16(13)21/h2-5 ,8-9H,6-7H2,1H3,(H,22,23) (H2,19,20,21,24); XMQLZAPUHKOJFS-UHFFFAOYSA-N |
COc1cc2ccccc2cc1CCC3=C(NC(=O)NC3=O)C(=O) O; O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccccc 2cc3OC; COc1cc2ccccc2cc1CCC3=C(NC(=O)NC3 =O)C(O)=O |
5-[2-(3-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 45551 | W7J CHEMBL3991052 ZINC000098209561 |
2 | C18 H14 N2 O6 | InChI=1S/C18H14N2O6/c21-1 5-13(14(17(24)25)19-18(26 )20-15)6-2-9-1-3-11-8-12( 16(22)23)5-4-10(11)7-9/h1 ,3-5,7-8H,2,6H2,(H,22,23) (H,24,25)(H2,19,20,21,26); YHAXTIUEVFSNHJ-UHFFFAOYSA-N |
OC(=O)C1=C(CCc2ccc3cc(ccc3c2)C(O)=O)C(=O )NC(=O)N1; O=C1NC(C(=O)O)=C(C(=O)N1)CCc3 cc2ccc(C(=O)O)cc2cc3; c1cc2cc(ccc2cc1CCC 3=C(NC(=O)NC3=O)C(=O)O)C(=O)O |
5-[2-(6-carboxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 45552 | W7K CHEMBL3991385 ZINC000098209562 |
2 | C19 H18 N2 O6 | InChI=1S/C19H18N2O6/c1-26 -13-5-3-10-7-11(15(27-2)9 -12(10)8-13)4-6-14-16(18( 23)24)20-19(25)21-17(14)2 2/h3,5,7-9H,4,6H2,1-2H3,( H,23,24)(H2,20,21,22,25); ZWWHFNCLURKBGD-UHFFFAOYSA-N |
O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccc(OC)c c2cc3OC; COc1ccc2cc(CCC3=C(NC(=O)NC3=O)C (O)=O)c(OC)cc2c1; COc1ccc2cc(c(cc2c1)OC) CCC3=C(NC(=O)NC3=O)C(=O)O |
5-[2-(3,6-dimethoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 45553 | W7L CHEMBL3990284 ZINC000098209563 |
2 | C18 H16 N2 O5 | InChI=1S/C18H16N2O5/c1-25 -12-6-8-13-10(3-2-4-11(13 )9-12)5-7-14-15(17(22)23) 19-18(24)20-16(14)21/h2-4 ,6,8-9H,5,7H2,1H3,(H,22,2 3)(H2,19,20,21,24); CSSYHNZLIDJJBE-UHFFFAOYSA-N |
O=C1NC(C(=O)O)=C(C(=O)N1)CCc3c2ccc(OC)cc 2ccc3; COc1ccc2c(c1)cccc2CCC3=C(NC(=O)NC 3=O)C(=O)O; COc1ccc2c(CCC3=C(NC(=O)NC3=O )C(O)=O)cccc2c1 |
5-[2-(6-methoxynaphthalen-1-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 45554 | W7M CHEMBL3990080 ZINC000098209564 |
2 | C19 H16 N2 O6 | InChI=1S/C19H16N2O6/c1-27 -18(25)13-6-5-11-8-10(2-4 -12(11)9-13)3-7-14-15(17( 23)24)20-19(26)21-16(14)2 2/h2,4-6,8-9H,3,7H2,1H3,( H,23,24)(H2,20,21,22,26); CSJUEBHIWIFLHU-UHFFFAOYSA-N |
COC(=O)c1ccc2cc(ccc2c1)CCC3=C(NC(=O)NC3= O)C(=O)O; COC(=O)c1ccc2cc(CCC3=C(NC(=O)N C3=O)C(O)=O)ccc2c1; O=C1NC(C(=O)O)=C(C(= O)N1)CCc3cc2ccc(C(=O)OC)cc2cc3 |
5-{2-[6-(methoxycarbonyl)naphthalen-2-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 45555 | W7N CHEMBL3990626 ZINC000098209565 |
2 | C20 H19 N3 O6 | InChI=1S/C20H19N3O6/c24-8 -7-21-17(25)14-5-4-12-9-1 1(1-3-13(12)10-14)2-6-15- 16(19(27)28)22-20(29)23-1 8(15)26/h1,3-5,9-10,24H,2 ,6-8H2,(H,21,25)(H,27,28) (H2,22,23,26,29); ZZSICYUMJCEEMH-UHFFFAOYSA-N |
O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccc(C(=O )NCCO)cc2cc3; OCCNC(=O)c1ccc2cc(CCC3=C(N C(=O)NC3=O)C(O)=O)ccc2c1; c1cc2cc(ccc2cc 1CCC3=C(NC(=O)NC3=O)C(=O)O)C(=O)NCCO |
5-(2-{6-[(2-hydroxyethyl)carbamoyl]naphthalen-2-yl}ethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 45556 | W7O CHEMBL3990355 ZINC000098209566 |
2 | C14 H12 N2 O6 | InChI=1S/C14H12N2O6/c17-1 1-9(10(13(20)21)15-14(22) 16-11)5-4-7-2-1-3-8(6-7)1 2(18)19/h1-3,6H,4-5H2,(H, 18,19)(H,20,21)(H2,15,16, 17,22); NEPNOJKMVGCINS-UHFFFAOYSA-N |
c1cc(cc(c1)C(=O)O)CCC2=C(NC(=O)NC2=O)C(= O)O; OC(=O)C1=C(CCc2cccc(c2)C(O)=O)C(=O) NC(=O)N1; O=C1NC(C(=O)O)=C(C(=O)N1)CCc2c ccc(C(=O)O)c2 |
5-[2-(3-carboxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 45557 | W7P CHEMBL3990818 ZINC000098209567 |
2 | C14 H12 N2 O6 | InChI=1S/C14H12N2O6/c17-1 1-9(10(13(20)21)15-14(22) 16-11)6-3-7-1-4-8(5-2-7)1 2(18)19/h1-2,4-5H,3,6H2,( H,18,19)(H,20,21)(H2,15,1 6,17,22); PNLOMGJPSAQPET-UHFFFAOYSA-N |
O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(C(=O)O) cc2; c1cc(ccc1CCC2=C(NC(=O)NC2=O)C(=O)O) C(=O)O; OC(=O)C1=C(CCc2ccc(cc2)C(O)=O)C( =O)NC(=O)N1 |
5-[2-(4-carboxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 45558 | W7Q CHEMBL3990159 ZINC000098209568 |
2 | C20 H23 N3 O6 | InChI=1S/C20H23N3O6/c1-20 (2,3)29-19(28)23-9-8-12-1 0-11(5-7-14(12)23)4-6-13- 15(17(25)26)21-18(27)22-1 6(13)24/h5,7,10H,4,6,8-9H 2,1-3H3,(H,25,26)(H2,21,2 2,24,27); LMLPIUXNXKWZHD-UHFFFAOYSA-N |
O=C(O)C=1NC(=O)NC(=O)C=1CCc2cc3c(cc2)N(C (=O)OC(C)(C)C)CC3; CC(C)(C)OC(=O)N1CCc2c 1ccc(c2)CCC3=C(NC(=O)NC3=O)C(=O)O; CC(C) (C)OC(=O)N1CCc2cc(CCC3=C(NC(=O)NC3=O)C(O )=O)ccc12 |
5-{2-[1-(tert-butoxycarbonyl)-2,3-dihydro-1H-indol-5-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 45559 | W7R CHEMBL5434221 |
1 | C27 H27 N5 O3 | InChI=1S/C27H27N5O3/c1-18 -16-32(13-14-35-18)17-20- 9-5-6-10-21(20)26(33)31-2 5-27(34)29-23-15-28-12-11 -22(23)24(30-25)19-7-3-2- 4-8-19/h2-12,15,18,25H,13 -14,16-17H2,1H3,(H,29,34) (H,31,33)/t18-,25+/m0/s1; JNGHRJXDWKEWQM-AVRWGWEMSA-N |
C[C@H]1CN(CCO1)Cc2ccccc2C(=O)N[C@@H]3C(= O)Nc4cnccc4C(=N3)c5ccccc5; CC1CN(CCO1)Cc 2ccccc2C(=O)NC3C(=O)Nc4cnccc4C(=N3)c5ccc cc5; C[C@H]1CN(CCO1)Cc2ccccc2C(=O)N[C@H] 3N=C(c4ccccc4)c5ccncc5NC3=O; C[CH]1CN(CC O1)Cc2ccccc2C(=O)N[CH]3N=C(c4ccccc4)c5cc ncc5NC3=O |
2-[[(2~{S})-2-methylmorpholin-4-yl]methyl]-~{N}-[(3~{S})-2-oxidanylidene-5-phenyl-1,3-dihydropyrido[3,4-e][1,4]diazepin-3-yl]benzamide |
| 45560 | W7S ZINC000000311783 |
1 | C12 H11 N3 O | InChI=1S/C12H11N3O/c16-12 (11-9-13-6-7-14-11)15-8-1 0-4-2-1-3-5-10/h1-7,9H,8H 2,(H,15,16); LCEYIUAAVRLLIN-UHFFFAOYSA-N |
O=C(NCc1ccccc1)c2cnccn2; c1ccc(cc1)CNC(= O)c2cnccn2; c2c(CNC(c1cnccn1)=O)cccc2 |
N-benzylpyrazine-2-carboxamide |
| 45561 | W7T ZINC000020251698 |
4 | C10 H20 N2 O | InChI=1S/C10H20N2O/c11-6- 7-12-10(13)8-9-4-2-1-3-5- 9/h9H,1-8,11H2,(H,12,13); KJMNNPQKALZUCE-UHFFFAOYSA-N |
O=C(CC1CCCCC1)NCCN; NCCNC(=O)CC1CCCCC1; C1CCC(CC1)CC(=O)NCCN |
N-(2-aminoethyl)-2-cyclohexylacetamide |
| 45562 | W7U ZINC000100914016 |
1 | C11 H11 Cl N2 O S | InChI=1S/C11H11ClN2OS/c1- 14-11(15)6-9(13-14)7-16-1 0-4-2-8(12)3-5-10/h2-6,15 H,7H2,1H3; SKNXMYGKUCMKBA-UHFFFAOYSA-N |
Cn1c(cc(n1)CSc2ccc(cc2)Cl)O; Cn1nc(CSc2c cc(Cl)cc2)cc1O |
3-{[(4-chlorophenyl)sulfanyl]methyl}-1-methyl-1H-pyrazol-5-ol |
| 45563 | W7V | 0 | C11 H15 N3 O | InChI=1S/C11H15N3O/c1-14( 9-6-12-13-7-9)10(15)11-4- 2-3-8(11)5-11/h6-8H,2-5H2 ,1H3,(H,12,13)/t8-,11-/m1 /s1; KPSCQDHJPNEXSJ-LDYMZIIASA-N |
CN(C(=O)[C]12CCC[CH]1C2)c3c[nH]nc3; CN(C (=O)[C@@]12CCC[C@@H]1C2)c3c[nH]nc3; CN(c 1c[nH]nc1)C(=O)C23CCCC2C3; C1CCC3C1(C(N( C)c2cnnc2)=O)C3; CN(c1c[nH]nc1)C(=O)C23C CC[C@@H]2C3 |
(1R,5R)-N-methyl-N-(1H-pyrazol-4-yl)bicyclo[3.1.0]hexane-1-carboxamide |
| 45564 | W7W CHEMBL5405222 |
1 | C23 H28 F2 N8 O3 S | InChI=1S/C23H28F2N8O3S/c1 -3-14(2)30-18-10-21(28-12 -17(18)23(34)27-8-6-19(24 )25)31-20-7-9-26-22(32-20 )15-11-29-33(13-15)37(35, 36)16-4-5-16/h7,9-14,16,1 9H,3-6,8H2,1-2H3,(H,27,34 )(H2,26,28,30,31,32)/t14- /m0/s1; MXDOLPJSGCLVEB-AWEZNQCLSA-N |
CC[CH](C)Nc1cc(Nc2ccnc(n2)c3cnn(c3)[S](= O)(=O)C4CC4)ncc1C(=O)NCCC(F)F; CC[C@H](C )Nc1cc(Nc2ccnc(n2)c3cnn(c3)[S](=O)(=O)C4 CC4)ncc1C(=O)NCCC(F)F; CCC(C)Nc1cc(ncc1C (=O)NCCC(F)F)Nc2ccnc(n2)c3cnn(c3)S(=O)(= O)C4CC4; CC[C@H](C)Nc1cc(ncc1C(=O)NCCC(F )F)Nc2ccnc(n2)c3cnn(c3)S(=O)(=O)C4CC4 |
~{N}-[3,3-bis(fluoranyl)propyl]-4-[[(2~{S})-butan-2-yl]amino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]pyridine-3-carboxamide |
| 45565 | W7X ZINC000012359801 |
1 | C11 H17 N3 | InChI=1S/C11H17N3/c1-10-4 -2-5-11(13-10)14-8-3-6-12 -7-9-14/h2,4-5,12H,3,6-9H 2,1H3; JKXRJULPFYHASQ-UHFFFAOYSA-N |
Cc1cccc(n1)N2CCCNCC2; Cc1nc(ccc1)N1CCCNC C1 |
1-(6-methylpyridin-2-yl)-1,4-diazepane |
| 45566 | W7Y | 1 | C14 H18 N4 | InChI=1S/C14H18N4/c1-3-10 (4-1)12-5-2-8-18(12)14-11 -6-7-15-13(11)16-9-17-14/ h6-7,9-10,12H,1-5,8H2,(H, 15,16,17)/t12-/m1/s1; BDDRHCCHCFMOJZ-GFCCVEGCSA-N |
c1c[nH]c2c1c(ncn2)N3CCC[C@@H]3C4CCC4; c1 c[nH]c2c1c(ncn2)N3CCCC3C4CCC4; C1CC(C1)[ C@H]2CCCN2c3ncnc4[nH]ccc34; C1CC(C1)[CH] 2CCCN2c3ncnc4[nH]ccc34; c1(ncnc2nccc12)N 4C(C3CCC3)CCC4 |
4-[(2R)-2-cyclobutylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine |
| 45567 | W7Z CHEMBL4560388 |
3 | C19 H15 Cl N4 O2 | InChI=1S/C19H15ClN4O2/c1- 12-15(20)8-5-9-16(12)26-1 1-14-10-17(25)24-19(21-14 )22-18(23-24)13-6-3-2-4-7 -13/h2-10H,11H2,1H3,(H,21 ,22,23); DHVPJCVPOZYDTH-UHFFFAOYSA-N |
Cc1c(cccc1Cl)OCC2=CC(=O)n3c(nc(n3)c4cccc c4)N2; Cc1c(Cl)cccc1OCC2=CC(=O)n3nc(nc3N 2)c4ccccc4; Clc1cccc(OCC2=CC(=O)n3nc(nc3 N2)c2ccccc2)c1C |
(8S)-5-[(3-chloro-2-methylphenoxy)methyl]-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one |
| 45568 | W80 CHEMBL4084332 |
4 | C21 H24 N4 | InChI=1S/C21H24N4/c1-15-9 -20(25-21(22)10-15)8-5-17 -11-19(14-24-13-17)18-6-3 -16(4-7-18)12-23-2/h3-4,6 -7,9-11,13-14,23H,5,8,12H 2,1-2H3,(H2,22,25); DWEUCJPXVJGNQN-UHFFFAOYSA-N |
CNCc1ccc(cc1)c2cncc(CCc3cc(C)cc(N)n3)c2; Cc1cc(nc(c1)N)CCc2cc(cnc2)c3ccc(cc3)CNC ; Nc1nc(cc(c1)C)CCc2cc(cnc2)c3ccc(CNC)cc 3 |
4-methyl-6-[2-(5-{4-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine |
| 45569 | W81 | 1 | C9 H13 N O3 | InChI=1S/C9H13NO3/c1-2-13 -7-5-3-4-6(8(7)10)9(11)12 /h3-5,7-8H,2,10H2,1H3,(H, 11,12)/t7-,8-/m1/s1; UOFNVIJXMFQHDJ-HTQZYQBOSA-N |
CCOC1C=CC=C(C1[NH3+])C(=O)[O-]; CCO[CH]1 C=CC=C([CH]1[NH3+])C([O-])=O; CCO[C@@H]1 C=CC=C([C@H]1[NH3+])C([O-])=O; CCO[C@@H] 1C=CC=C([C@H]1[NH3+])C(=O)[O-]; C(OC1C=C C=C(C(=O)[O-])C1[NH3+])C |
(5R,6R)-6-azaniumyl-5-ethoxycyclohexa-1,3-diene-1-carboxylate |
| 45570 | W82 CHEMBL4062639 |
4 | C22 H24 F N3 | InChI=1S/C22H24FN3/c1-15- 8-21(26-22(24)9-15)7-6-16 -10-19(13-20(23)12-16)18- 5-3-4-17(11-18)14-25-2/h3 -5,8-13,25H,6-7,14H2,1-2H 3,(H2,24,26); GVTRYBJMAVPTHT-UHFFFAOYSA-N |
Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)c3cccc(c3)C NC; CNCc1cccc(c1)c2cc(F)cc(CCc3cc(C)cc(N )n3)c2; c1(nc(cc(c1)C)CCc2cc(cc(c2)F)c3c c(ccc3)CNC)N |
6-(2-{5-fluoro-3'-[(methylamino)methyl][1,1'-biphenyl]-3-yl}ethyl)-4-methylpyridin-2-amine |
| 45571 | W83 CHEMBL3991404 ZINC000098209569 |
2 | C19 H18 N2 O6 | InChI=1S/C19H18N2O6/c1-26 -10-27-14-6-5-12-4-2-11(8 -13(12)9-14)3-7-15-16(18( 23)24)20-19(25)21-17(15)2 2/h2,4-6,8-9H,3,7,10H2,1H 3,(H,23,24)(H2,20,21,22,2 5); YZUWJJNBVMZPLF-UHFFFAOYSA-N |
COCOc1ccc2ccc(cc2c1)CCC3=C(NC(=O)NC3=O)C (=O)O; COCOc1ccc2ccc(CCC3=C(NC(=O)NC3=O) C(O)=O)cc2c1; O=C1NC(C(=O)O)=C(C(=O)N1)C Cc3cc2cc(OCOC)ccc2cc3 |
5-{2-[7-(methoxymethoxy)naphthalen-2-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 45572 | W84 CHEMBL167672 |
4 | C21 H28 N2 O3 | InChI=1S/C21H28N2O3/c1-16 -14-20(26-23-16)8-6-4-3-5 -7-13-24-19-11-9-18(10-12 -19)21-22-17(2)15-25-21/h 9-12,14,17H,3-8,13,15H2,1 -2H3/t17-/m0/s1; NEAZMARKCJKUMF-KRWDZBQOSA-N |
C[CH]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)c c2; Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=NC(CO 3)C; Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=N[C@ H](CO3)C; C[C@H]1COC(=N1)c2ccc(OCCCCCCCc 3onc(C)c3)cc2; N1=C(OCC1C)c3ccc(OCCCCCCC c2onc(c2)C)cc3 |
5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE; WIN I(S); WIN 52084 (S) |
| 45573 | W85 CHEMBL3990251 ZINC000098209570 |
2 | C15 H14 N2 O6 | InChI=1S/C15H14N2O6/c1-23 -14(21)9-4-2-3-8(7-9)5-6- 10-11(13(19)20)16-15(22)1 7-12(10)18/h2-4,7H,5-6H2, 1H3,(H,19,20)(H2,16,17,18 ,22); RTLRPYDATNEMNB-UHFFFAOYSA-N |
COC(=O)c1cccc(CCC2=C(NC(=O)NC2=O)C(O)=O) c1; COC(=O)c1cccc(c1)CCC2=C(NC(=O)NC2=O) C(=O)O; O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc c(C(=O)OC)c2 |
5-{2-[3-(methoxycarbonyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 45574 | W86 CHEMBL3991171 ZINC000098209571 |
2 | C17 H18 N2 O6 | InChI=1S/C17H18N2O6/c1-25 -16(23)11-8-6-10(7-9-11)4 -2-3-5-12-13(15(21)22)18- 17(24)19-14(12)20/h6-9H,2 -5H2,1H3,(H,21,22)(H2,18, 19,20,24); PWNZPCSVTUHWKU-UHFFFAOYSA-N |
COC(=O)c1ccc(cc1)CCCCC2=C(NC(=O)NC2=O)C( =O)O; O=C1NC(C(=O)O)=C(C(=O)N1)CCCCc2ccc (C(=O)OC)cc2; COC(=O)c1ccc(CCCCC2=C(NC(= O)NC2=O)C(O)=O)cc1 |
5-{4-[4-(methoxycarbonyl)phenyl]butyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 45575 | W87 CHEMBL3990285 ZINC000098209572 |
2 | C21 H20 N2 O6 | InChI=1S/C21H20N2O6/c1-29 -20(27)15-8-4-6-13-11-12( 9-10-14(13)15)5-2-3-7-16- 17(19(25)26)22-21(28)23-1 8(16)24/h4,6,8-11H,2-3,5, 7H2,1H3,(H,25,26)(H2,22,2 3,24,28); ILXUNLFRSXVJJZ-UHFFFAOYSA-N |
O=C1NC(C(=O)O)=C(C(=O)N1)CCCCc3cc2cccc(C (=O)OC)c2cc3; COC(=O)c1cccc2c1ccc(c2)CCC CC3=C(NC(=O)NC3=O)C(=O)O; COC(=O)c1cccc2 cc(CCCCC3=C(NC(=O)NC3=O)C(O)=O)ccc12 |
5-{4-[5-(methoxycarbonyl)naphthalen-2-yl]butyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 45576 | W88 CHEMBL3990161 ZINC000098209573 |
2 | C20 H18 N2 O6 | InChI=1S/C20H18N2O6/c23-1 7-15(16(19(26)27)21-20(28 )22-17)4-2-1-3-11-5-6-13- 10-14(18(24)25)8-7-12(13) 9-11/h5-10H,1-4H2,(H,24,2 5)(H,26,27)(H2,21,22,23,2 8); DCZIJZIECAAXJK-UHFFFAOYSA-N |
O=C1NC(C(=O)O)=C(C(=O)N1)CCCCc3cc2ccc(C( =O)O)cc2cc3; c1cc2cc(ccc2cc1CCCCC3=C(NC( =O)NC3=O)C(=O)O)C(=O)O; OC(=O)C1=C(CCCCc 2ccc3cc(ccc3c2)C(O)=O)C(=O)NC(=O)N1 |
5-[4-(6-carboxynaphthalen-2-yl)butyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 45577 | W89 CHEMBL5402068 ZINC000040563713 |
1 | C27 H26 N4 O3 | InChI=1S/C27H26N4O3/c32-2 6(21-11-5-4-10-20(21)18-3 1-14-16-34-17-15-31)30-25 -27(33)28-23-13-7-6-12-22 (23)24(29-25)19-8-2-1-3-9 -19/h1-13,25H,14-18H2,(H, 28,33)(H,30,32)/t25-/m1/s 1; NBCFKFUKUXVZQS-RUZDIDTESA-N |
O=C1Nc2ccccc2C(=N[CH]1NC(=O)c3ccccc3CN4C COCC4)c5ccccc5; c1ccc(cc1)C2=N[C@@H](C(= O)Nc3c2cccc3)NC(=O)c4ccccc4CN5CCOCC5; O= C1Nc2ccccc2C(=N[C@@H]1NC(=O)c3ccccc3CN4C COCC4)c5ccccc5; c1ccc(cc1)C2=NC(C(=O)Nc3 c2cccc3)NC(=O)c4ccccc4CN5CCOCC5 |
2-(morpholin-4-ylmethyl)-~{N}-[(3~{S})-2-oxidanylidene-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide |
| 45578 | W8A | 1 | C8 H12 N2 O4 S | InChI=1S/C8H12N2O4S/c1-5( 15-4-6(11)12)7(13)10-3-2- 9-8(10)14/h5H,2-4H2,1H3,( H,9,14)(H,11,12)/t5-/m0/s 1; VUVWCZPJVQECKW-YFKPBYRVSA-N |
C[C@H](SCC(O)=O)C(=O)N1CCNC1=O; C[CH](SC C(O)=O)C(=O)N1CCNC1=O; CC(C(=O)N1CCNC1=O )SCC(=O)O; C[C@@H](C(=O)N1CCNC1=O)SCC(=O )O; CC(C(N1CCNC1=O)=O)SCC(=O)O |
{[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]sulfanyl}acetic acid |
| 45579 | W8B ZINC000008622318 |
1 | C8 H10 Cl N3 O2 | InChI=1S/C8H10ClN3O2/c9-7 -6(5-10-11-8(7)13)12-1-3- 14-4-2-12/h5H,1-4H2,(H,11 ,13); NXBBUGQZWHZSPQ-UHFFFAOYSA-N |
ClC1=C(C=NNC1=O)N2CCOCC2; C1COCCN1C2=C(C (=O)NN=C2)Cl; ClC1=C(C=NNC1=O)N1CCOCC1 |
4-chloro-5-(morpholin-4-yl)pyridazin-3(2H)-one |
| 45580 | W8C CHEMBL1439031 ZINC000006492917 |
1 | C12 H13 N3 O S | InChI=1S/C12H13N3OS/c1-2- 8-15-11(13-14-12(15)17)16 -9-10-6-4-3-5-7-10/h2-7H, 1,8-9H2,(H,14,17); HQHVIDWGWBKEJO-UHFFFAOYSA-N |
C=CCn1c(S)nnc1OCc1ccccc1; Sc1nnc(OCc2ccc cc2)n1CC=C; C=CCn1c(nnc1S)OCc2ccccc2 |
5-(benzyloxy)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol |
| 45581 | W8D | 1 | C10 H13 N5 O | InChI=1S/C10H13N5O/c11-9- 8-10(13-5-12-8)15(6-14-9) 4-7-2-1-3-16-7/h5-7H,1-4, 11H2/t7-/m1/s1; GVRQWFFFCDLKPP-SSDOTTSWSA-N |
C3(CN2C=NC(=C1N=CN=C12)N)CCCO3; c1nc-2c( ncn(c2n1)CC3CCCO3)N; Nc1ncn(C[CH]2CCCO2) c3ncnc13; c1nc-2c(ncn(c2n1)C[C@H]3CCCO3) N; Nc1ncn(C[C@H]2CCCO2)c3ncnc13 |
3-{[(2R)-oxolan-2-yl]methyl}-3H-purin-6-amine |
| 45582 | W8E CHEMBL5562344 |
2 | C23 H30 O6 | InChI=1S/C23H30O6/c1-4-27 -20-13-16(8-9-19(20)26-3) 22-18(14-25)17-11-15(7-6- 10-24)12-21(28-5-2)23(17) 29-22/h8-9,11-13,18,22,24 -25H,4-7,10,14H2,1-3H3/t1 8-,22+/m0/s1; NWARZTAQZRDFKR-PGRDOPGGSA-N |
CCOc1cc(ccc1OC)[C@H]2Oc3c(OCC)cc(CCCO)cc 3[C@@H]2CO; CCOc1cc(ccc1OC)C2C(c3cc(cc(c 3O2)OCC)CCCO)CO; CCOc1cc(ccc1OC)[C@@H]2[ C@H](c3cc(cc(c3O2)OCC)CCCO)CO; CCOc1cc(c cc1OC)[CH]2Oc3c(OCC)cc(CCCO)cc3[CH]2CO |
3-[(2~{S},3~{R})-7-ethoxy-2-(3-ethoxy-4-methoxy-phenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]propan-1-ol |
| 45583 | W8F ZINC000019415428 |
4 | C9 H13 N O | InChI=1S/C9H13NO/c1-7-3-4 -8(6-10)5-9(7)11-2/h3-5H, 6,10H2,1-2H3; IGAKDRWFTAVNCF-UHFFFAOYSA-N |
COc1cc(CN)ccc1C; Cc1ccc(cc1OC)CN | 1-(3-methoxy-4-methylphenyl)methanamine |
| 45584 | W8G CHEMBL3318487 ZINC000222800067 |
8 | C10 H13 N5 S | InChI=1S/C10H13N5S/c11-10 -13-8-7(1-2-12-8)9(14-10) 15-3-5-16-6-4-15/h1-2H,3- 6H2,(H3,11,12,13,14); GXASLOKGYHGRQW-UHFFFAOYSA-N |
c1c[nH]c2c1c(nc(n2)N)N3CCSCC3; n1c(nc3c( c1N2CCSCC2)ccn3)N; Nc1nc2[nH]ccc2c(n1)N3 CCSCC3 |
4-thiomorpholino-7H-pyrrolo[2,3-d]pyrimidin-2-amine |
| 45585 | W8H | 1 | C19 H21 Cl O2 S2 | InChI=1S/C19H21ClO2S2/c1- 14-5-9-17(10-6-14)24-18(1 9(21)22)4-2-3-13-23-16-11 -7-15(20)8-12-16/h5-12,18 H,2-4,13H2,1H3,(H,21,22)/ t18-/m0/s1; HVFVCYLTDOVLAM-SFHVURJKSA-N |
Cc1ccc(S[CH](CCCCSc2ccc(Cl)cc2)C(O)=O)cc 1; Cc1ccc(S[C@@H](CCCCSc2ccc(Cl)cc2)C(O) =O)cc1; Clc1ccc(SCCCCC(Sc2ccc(C)cc2)C(=O )O)cc1; Cc1ccc(cc1)SC(CCCCSc2ccc(cc2)Cl) C(=O)O; Cc1ccc(cc1)S[C@@H](CCCCSc2ccc(cc 2)Cl)C(=O)O |
(2S)-6-[(4-chlorophenyl)sulfanyl]-2-[(4-methylphenyl)sulfanyl]hexanoic acid |
| 45586 | W8I CHEMBL5433311 |
2 | C19 H19 Cl2 N5 S | InChI=1S/C19H19Cl2N5S/c1- 19(22)7-9-26(10-8-19)15-1 1-23-18-13(24-15)5-6-16(2 5-18)27-14-4-2-3-12(20)17 (14)21/h2-6,11H,7-10,22H2 ,1H3; ACCDLDCDCLNKCH-UHFFFAOYSA-N |
CC1(CCN(CC1)c2cnc3c(n2)ccc(n3)Sc4cccc(c4 Cl)Cl)N; CC1(N)CCN(CC1)c2cnc3nc(Sc4cccc( Cl)c4Cl)ccc3n2; Clc1cccc(Sc2ccc3nc(cnc3n 2)N2CCC(C)(N)CC2)c1Cl |
1-{6-[(2,3-dichlorophenyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-4-methylpiperidin-4-amine |
| 45587 | W8J | 2 | C12 H17 N5 O | InChI=1S/C12H17N5O/c13-11 -10-12(15-7-14-10)17(8-16 -11)4-1-2-9-3-5-18-6-9/h7 -9H,1-6,13H2/t9-/m0/s1; GTHFXQJDSWIMIA-VIFPVBQESA-N |
c1nc-2c(ncn(c2n1)CCCC3CCOC3)N; Nc1ncn(CC C[C@H]2CCOC2)c3ncnc13; Nc1ncn(CCC[CH]2CC OC2)c3ncnc13; c1nc-2c(ncn(c2n1)CCC[C@H]3 CCOC3)N; C(CN2C=NC(=C1N=CN=C12)N)CC3COCC 3 |
3-{3-[(3S)-oxolan-3-yl]propyl}-3H-purin-6-amine |
| 45588 | W8K ZINC000012379539 |
4 | C9 H10 Br N O | InChI=1S/C9H10BrNO/c1-7(1 2)11-6-8-3-2-4-9(10)5-8/h 2-5H,6H2,1H3,(H,11,12); UVPIDNMBEZYIIU-UHFFFAOYSA-N |
CC(=O)NCc1cccc(c1)Br; CC(=O)NCc1cccc(Br) c1; Brc1cc(CNC(C)=O)ccc1 |
N-[(3-bromophenyl)methyl]acetamide |
| 45589 | W8L ZINC000146258078 |
2 | C16 H12 Cl N O | InChI=1S/C16H12ClNO/c1-10 -3-2-4-13-14(10)9-15(18-1 6(13)19)11-5-7-12(17)8-6- 11/h2-9H,1H3,(H,18,19); CWBRRAZUVHYFCO-UHFFFAOYSA-N |
Cc1cccc2C(=O)NC(=Cc12)c3ccc(Cl)cc3; Clc3 ccc(C2=Cc1c(cccc1C)C(=O)N2)cc3; Cc1cccc2 c1C=C(NC2=O)c3ccc(cc3)Cl |
3-(4-chlorophenyl)-5-methylisoquinolin-1(2H)-one |
| 45590 | W8M CHEMBL5564056 |
2 | C27 H22 Cl2 N2 O3 | InChI=1S/C27H22Cl2N2O3/c1 -3-9-17-10-8-13-20(26(17) 34-23(32)16-33-2)27-30-24 (18-11-4-6-14-21(18)28)25 (31-27)19-12-5-7-15-22(19 )29/h3-8,10-15H,1,9,16H2, 2H3,(H,30,31); XJUOIVVGPFMWJG-UHFFFAOYSA-N |
c4(c1c(cccc1)Cl)c(c2c(cccc2)Cl)nc(c3cccc (c3OC(COC)=O)C\C=C)n4; COCC(=O)Oc1c(CC=C )cccc1c2[nH]c(c3ccccc3Cl)c(n2)c4ccccc4Cl ; COCC(=O)Oc1c(cccc1c2[nH]c(c(n2)c3ccccc 3Cl)c4ccccc4Cl)CC=C |
2-[4,5-bis(2-chlorophenyl)-1H-imidazol-2-yl]-6-(prop-2-en-1-yl)phenyl methoxyacetate |
| 45591 | W8N | 2 | C14 H17 Br O3 | InChI=1S/C14H17BrO3/c1-9- 4-5-10(6-11(9)15)12(16)7- 14(2,3)8-13(17)18/h4-6H,7 -8H2,1-3H3,(H,17,18); BVFFOIBPIINEQR-UHFFFAOYSA-N |
Cc1ccc(cc1Br)C(=O)CC(C)(C)CC(O)=O; Cc1cc c(cc1Br)C(=O)CC(C)(C)CC(=O)O |
5-(3-bromo-4-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid |
| 45592 | W8O CHEMBL464374 |
2 | C21 H26 O6 | InChI=1S/C21H26O6/c1-24-1 7-7-6-14(11-18(17)25-2)20 -16(12-23)15-9-13(5-4-8-2 2)10-19(26-3)21(15)27-20/ h6-7,9-11,16,20,22-23H,4- 5,8,12H2,1-3H3/t16-,20+/m 0/s1; UVPCDEDIFJYIPT-OXJNMPFZSA-N |
COc1ccc(cc1OC)[CH]2Oc3c(OC)cc(CCCO)cc3[C H]2CO; COc1ccc(cc1OC)[C@@H]2[C@H](c3cc(c c(c3O2)OC)CCCO)CO; COc1ccc(cc1OC)[C@H]2O c3c(OC)cc(CCCO)cc3[C@@H]2CO; COc1ccc(cc1 OC)C2C(c3cc(cc(c3O2)OC)CCCO)CO |
3-[(2~{S},3~{R})-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propan-1-ol |
| 45593 | W8P | 1 | C23 H22 N6 O3 S | InChI=1S/C23H22N6O3S/c1-3 3-23(29(32)16-31)14-28-21 -9-8-18(12-20(21)25-26-28 )5-2-17-3-6-19(7-4-17)13- 27-11-10-24-22(27)15-30/h 3-4,6-12,16,23,30,32H,13- 15H2,1H3/t23-/m1/s1; PDKPBTURFVUWEE-HSZRJFAPSA-N |
CSC(Cn1c2ccc(cc2nn1)C#Cc3ccc(cc3)Cn4ccnc 4CO)N(C=O)O; c2(ccc1n(CC(SC)N(O)C=O)nnc1 c2)C#Cc4ccc(Cn3ccnc3CO)cc4; CS[CH](Cn1nn c2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)N(O)C =O; CS[C@H](Cn1nnc2cc(ccc12)C#Cc3ccc(Cn4 ccnc4CO)cc3)N(O)C=O; CS[C@H](Cn1c2ccc(cc 2nn1)C#Cc3ccc(cc3)Cn4ccnc4CO)N(C=O)O |
N-hydroxy-N-[(1R)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide |
| 45594 | W8R CHEMBL55483 DB08727 |
1 | C21 H28 N2 O3 | InChI=1S/C21H28N2O3/c1-16 -14-20(26-23-16)8-6-4-3-5 -7-13-24-19-11-9-18(10-12 -19)21-22-17(2)15-25-21/h 9-12,14,17H,3-8,13,15H2,1 -2H3/t17-/m1/s1; NEAZMARKCJKUMF-QGZVFWFLSA-N |
Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=N[C@@H](C O3)C; C[CH]1COC(=N1)c2ccc(OCCCCCCCc3onc( C)c3)cc2; Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3 =NC(CO3)C; N1=C(OCC1C)c3ccc(OCCCCCCCc2on c(c2)C)cc3; C[C@@H]1COC(=N1)c2ccc(OCCCCC CCc3onc(C)c3)cc2 |
5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE; COMPOUND I(R) |
| 45595 | W8S CHEMBL4567991 |
2 | C26 H24 N4 O4 | InChI=1S/C26H24N4O4/c1-29 -24(13-21(28-29)16-8-5-9- 20(10-16)34-2)27-22-11-19 (31)12-23(32)25(22)26(33) 30-14-17-6-3-4-7-18(17)15 -30/h3-13,27,31-32H,14-15 H2,1-2H3; ZXMXRXCCHDGDFA-UHFFFAOYSA-N |
Cn2c(cc(c1cc(ccc1)OC)n2)Nc3cc(O)cc(c3C(= O)N4Cc5c(C4)cccc5)O; COc1cccc(c1)c2cc(Nc 3cc(O)cc(O)c3C(=O)N4Cc5ccccc5C4)n(C)n2; Cn1c(cc(n1)c2cccc(c2)OC)Nc3cc(cc(c3C(=O) N4Cc5ccccc5C4)O)O |
(1,3-dihydro-2H-isoindol-2-yl)(2,4-dihydroxy-6-{[3-(3-methoxyphenyl)-1-methyl-1H-pyrazol-5-yl]amino}phenyl)methanone |
| 45596 | W8T | 1 | C18 H19 N O3 | InChI=1S/C18H19NO3/c20-18 (21)16-11-12-19(14-7-3-1- 4-8-14)17(16)13-22-15-9-5 -2-6-10-15/h1-10,16-17H,1 1-13H2,(H,20,21)/t16-,17- /m0/s1; ZUZAMWXPEJPXLO-IRXDYDNUSA-N |
c1ccc(cc1)N2CCC(C2COc3ccccc3)C(=O)O; OC( =O)[C@H]1CCN([C@H]1COc2ccccc2)c3ccccc3; c1ccc(cc1)N2CC[C@@H]([C@@H]2COc3ccccc3)C (=O)O; O=C(O)C1CCN(c2ccccc2)C1COc1ccccc1 ; OC(=O)[CH]1CCN([CH]1COc2ccccc2)c3ccccc 3 |
(2R,3S)-2-(phenoxymethyl)-1-phenylpyrrolidine-3-carboxylic acid |
| 45597 | W8U | 1 | C21 H20 Cl N7 O | InChI=1S/C21H20ClN7O/c22- 20-15(2-1-7-23-20)13-19-2 8-27-18-12-14(4-9-29(18)1 9)17-3-8-24-21(26-17)25-1 6-5-10-30-11-6-16/h1-4,7- 9,12,16H,5-6,10-11,13H2,( H,24,25,26); UQRPUOPKEWNJNL-UHFFFAOYSA-N |
c1cc(c(nc1)Cl)Cc2nnc3n2ccc(c3)c4ccnc(n4) NC5CCOCC5; Clc1ncccc1Cc1nnc2cc(ccn21)c1n c(ncc1)NC1CCOCC1; Clc1ncccc1Cc2nnc3cc(cc n23)c4ccnc(NC5CCOCC5)n4 |
(4M)-4-{(4S)-3-[(2-chloropyridin-3-yl)methyl][1,2,4]triazolo[4,3-a]pyridin-7-yl}-N-(oxan-4-yl)pyrimidin-2-amine |
| 45598 | W8V CHEMBL4470402 |
2 | C26 H24 N4 O3 | InChI=1S/C26H24N4O3/c1-16 -7-3-6-10-20(16)21-13-24( 29(2)28-21)27-22-11-19(31 )12-23(32)25(22)26(33)30- 14-17-8-4-5-9-18(17)15-30 /h3-13,27,31-32H,14-15H2, 1-2H3; XDFDFUJTCOCLHM-UHFFFAOYSA-N |
Cc1ccccc1c2cc(n(n2)C)Nc3cc(cc(c3C(=O)N4C c5ccccc5C4)O)O; c3(O)cc(c(C(=O)N1Cc2c(C1 )cccc2)c(c3)Nc5cc(c4c(cccc4)C)nn5C)O; Cn 1nc(cc1Nc2cc(O)cc(O)c2C(=O)N3Cc4ccccc4C3 )c5ccccc5C |
(1,3-dihydro-2H-isoindol-2-yl)(2,4-dihydroxy-6-{[1-methyl-3-(2-methylphenyl)-1H-pyrazol-5-yl]amino}phenyl)methanone |
| 45599 | W8W ZINC000000343307 |
1 | C5 H5 Br N2 O2 | InChI=1S/C5H5BrN2O2/c1-8- 2-3(6)4(9)7-5(8)10/h2H,1H 3,(H,7,9,10); PIVKLKRNXWUHSD-UHFFFAOYSA-N |
CN1C=C(Br)C(=O)NC1=O; O=C1NC(=O)N(C)C=C1 Br; CN1C=C(C(=O)NC1=O)Br |
5-bromo-1-methylpyrimidine-2,4(1H,3H)-dione |
| 45600 | W8X CHEMBL4128992 ZINC000096174853 |
2 | C16 H13 Br Cl N O4 | InChI=1S/C16H13BrClNO4/c1 7-11-3-1-10(2-4-11)8-19-1 6(22)13-6-5-12(18)7-14(13 )23-9-15(20)21/h1-7H,8-9H 2,(H,19,22)(H,20,21); PAOIFRPAIJVWIK-UHFFFAOYSA-N |
OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(Br)cc2; Brc1ccc(cc1)CNC(=O)c2ccc(Cl)cc2OCC(=O)O ; c1cc(ccc1CNC(=O)c2ccc(cc2OCC(=O)O)Cl)B r |
{2-[(4-bromobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid |