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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 28001 | I2N | 1 | C27 H20 Cl F N4 O | InChI=1S/C27H20ClFN4O/c28 -22-9-18(10-23(29)12-22)1 6-33(24-7-5-19(6-8-24)26- 15-31-17-32-26)27(34)11-2 1-14-30-13-20-3-1-2-4-25( 20)21/h1-10,12-15,17H,11, 16H2,(H,31,32); HMZYKUVJCFLOFI-UHFFFAOYSA-N |
Fc1cc(cc(Cl)c1)CN(c1ccc(cc1)c1c[NH]cn1)C (=O)Cc1cncc2ccccc21; c1ccc2c(c1)cncc2CC( =O)N(Cc3cc(cc(c3)Cl)F)c4ccc(cc4)c5c[nH]c n5; Fc1cc(Cl)cc(CN(C(=O)Cc2cncc3ccccc23) c4ccc(cc4)c5c[nH]cn5)c1 |
N-[(3-chloro-5-fluorophenyl)methyl]-N-[4-(1H-imidazol-4-yl)phenyl]-2-(isoquinolin-4-yl)acetamide |
| 28002 | I2O CHEMBL1800911 ZINC000072111207 |
1 | C23 H24 N2 O2 | InChI=1S/C23H24N2O2/c1-14 -4-5-16(21(26)24-17-7-8-1 7)12-18(14)15-6-9-19-20(1 3-15)25-22(27)23(19)10-2- 3-11-23/h4-6,9,12-13,17H, 2-3,7-8,10-11H2,1H3,(H,24 ,26)(H,25,27); WMXJYEDCJIDCNY-UHFFFAOYSA-N |
Cc1ccc(cc1c2ccc3c(c2)NC(=O)C34CCCC4)C(=O )NC5CC5; Cc1ccc(cc1c2ccc3c(NC(=O)C34CCCC 4)c2)C(=O)NC5CC5; O=C(NC1CC1)c2cc(c(cc2) C)c3cc4c(cc3)C5(C(=O)N4)CCCC5 |
N-cyclopropyl-4-methyl-3-(2'-oxo-1',2'-dihydrospiro[cyclopentane-1,3'-indol]-6'-yl)benzamide |
| 28003 | I2P DB03956 ZINC000013541740 |
2 | C6 H15 O15 P3 | InChI=1S/C6H15O15P3/c7-1- 2(8)5(20-23(13,14)15)6(21 -24(16,17)18)3(9)4(1)19-2 2(10,11)12/h1-9H,(H2,10,1 1,12)(H2,13,14,15)(H2,16, 17,18)/t1-,2-,3-,4-,5+,6+ /m0/s1; MMWCIQZXVOZEGG-LKPKBOIGSA-N |
O=P(OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1OP(=O) (O)O)(O)O; C1(C(C(C(C(C1OP(=O)(O)O)O)OP( =O)(O)O)OP(=O)(O)O)O)O; O[CH]1[CH](O)[CH ](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O) [CH]1O[P](O)(O)=O; [C@@H]1([C@@H]([C@H]( [C@@H]([C@H]([C@H]1OP(=O)(O)O)O)OP(=O)(O )O)OP(=O)(O)O)O)O; O[C@H]1[C@H](O)[C@@H] (O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H]( O)[C@H]1O[P](O)(O)=O |
D-MYO-INOSITOL-2,4,5-TRIPHOSPHATE; D-MYO-INOSITOL-2,4,5-TRISPHOSPHATE |
| 28004 | I2Q CHEMBL2030010 ZINC000084652190 |
1 | C24 H18 F3 N O2 | InChI=1S/C24H18F3NO2/c1-1 5-22(28-21-5-3-2-4-20(21) 23(15)29)18-10-6-16(7-11- 18)14-17-8-12-19(13-9-17) 30-24(25,26)27/h2-13H,14H 2,1H3,(H,28,29); AYYGEPUZBKGCLO-UHFFFAOYSA-N |
CC1=C(Nc2ccccc2C1=O)c3ccc(Cc4ccc(OC(F)(F )F)cc4)cc3; CC1=C(Nc2ccccc2C1=O)c3ccc(cc 3)Cc4ccc(cc4)OC(F)(F)F |
3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one; 3-methyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-1H-quinolin-4-one |
| 28005 | I2R CHEMBL4303684 ZINC000033953893 |
10 | C18 H12 N2 O2 | InChI=1S/C18H12N2O2/c19-1 1-13(18(21)22)10-14-12-20 (15-6-2-1-3-7-15)17-9-5-4 -8-16(14)17/h1-10,12H,(H, 21,22)/b13-10+; BIZNHCWFGNKBBZ-JLHYYAGUSA-N |
c1ccc(cc1)n2cc(c3c2cccc3)/C=C(\C#N)/C(=O )O; OC(=O)C(=Cc1cn(c2ccccc2)c3ccccc13)C# N; c1ccc(cc1)n2cc(c3c2cccc3)C=C(C#N)C(=O )O; OC(=O)\C(=C\c1cn(c2ccccc2)c3ccccc13) C#N |
(E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoic acid; UK-5099 |
| 28006 | I2S | 0 | C24 H20 Cl N3 O3 S | InChI=1S/C24H20ClN3O3S/c1 -15-2-8-19(9-3-15)32(30,3 1)28-14-17-10-11-26-20-12 -21(24(29)23(28)22(17)20) 27-13-16-4-6-18(25)7-5-16 /h2-9,12,14,26H,10-11,13H 2,1H3/b27-21-; YHPTUFIYXZJEEX-MEFGMAGPSA-N |
Cc1ccc(cc1)S(=O)(=O)n1cc2CCNC3=C\C(=N\Cc 4ccc(Cl)cc4)C(=O)c1c32; Cc1ccc(cc1)S(=O) (=O)n2cc3c4c2C(=O)C(=NCc5ccc(cc5)Cl)C=C4 NCC3; Cc1ccc(cc1)S(=O)(=O)n2cc3c4c2C(=O) /C(=N\Cc5ccc(cc5)Cl)/C=C4NCC3; Cc1ccc(cc 1)[S](=O)(=O)n2cc3CCNC4=CC(=NCc5ccc(Cl)c c5)C(=O)c2c34 |
(7Z)-7-{[(4-chlorophenyl)methyl]imino}-1-(4-methylbenzene-1-sulfonyl)-3,4,5,7-tetrahydropyrrolo[4,3,2-de]quinolin-8(1H)-one |
| 28007 | I2T | 0 | C14 H22 N3 O11 P | InChI=1S/C14H22N3O11P/c1- 16-4-6(12(20)17(14(16)23) 3-2-7(15)13(21)22)11-10(1 9)9(18)8(28-11)5-27-29(24 ,25)26/h4,7-11,18-19H,2-3 ,5,15H2,1H3,(H,21,22)(H2, 24,25,26)/t7-,8+,9+,10+,1 1-/m0/s1; BVRIEBGMUPJSJF-LXUNUROVSA-N |
CN1C=C([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H ](O)[C@H]2O)C(=O)N(CC[C@H](N)C(O)=O)C1=O ; CN1C=C([CH]2O[CH](CO[P](O)(O)=O)[CH](O )[CH]2O)C(=O)N(CC[CH](N)C(O)=O)C1=O; CN1 C=C(C(=O)N(C1=O)CCC(C(=O)O)N)C2C(C(C(O2) COP(=O)(O)O)O)O; CN1C=C(C(=O)N(C1=O)CC[C @@H](C(=O)O)N)[C@H]2[C@@H]([C@@H]([C@H]( O2)COP(=O)(O)O)O)O |
(2~{S})-2-azanyl-4-[5-[(2~{S},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-3-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]butanoic acid |
| 28008 | I2U CHEMBL1097558 |
6 | C14 H9 Cl N2 O3 S | InChI=1S/C14H9ClN2O3S/c15 -7-3-4-9-8(6-7)11(13(19)1 7(9)14(16)20)12(18)10-2-1 -5-21-10/h1-6,19H,(H2,16, 20); IZSFDUMVCVVWKW-UHFFFAOYSA-N |
c1cc(sc1)C(=O)c2c3cc(ccc3n(c2O)C(=O)N)Cl ; NC(=O)n1c(O)c(C(=O)c2sccc2)c3cc(Cl)ccc 13 |
5-chloranyl-2-oxidanyl-3-thiophen-2-ylcarbonyl-indole-1-carboxamide; tenidap |
| 28009 | I2V | 1 | C7 H12 F N O2 | InChI=1S/C7H12FNO2/c8-3-5 -1-4(7(10)11)2-6(5)9/h4-6 H,1-3,9H2,(H,10,11)/t4-,5 +,6-/m0/s1; ZROKQRHEXPQFAI-JKUQZMGJSA-N |
C1[C@@H](C[C@@H]([C@H]1CF)N)C(=O)O; FCC1 CC(CC1N)C(=O)O; N[CH]1C[CH](C[CH]1CF)C(O )=O; C1C(CC(C1CF)N)C(=O)O; N[C@H]1C[C@H] (C[C@@H]1CF)C(O)=O |
(1S,3S,4S)-3-amino-4-(fluoromethyl)cyclopentane-1-carboxylic acid |
| 28010 | I2W ZINC000008154828 |
1 | C14 H16 Cl N5 O S | InChI=1S/C14H16ClN5OS/c15 -11-2-1-3-12(8-11)19-4-6- 20(7-5-19)13(21)9-22-14-1 6-10-17-18-14/h1-3,8,10H, 4-7,9H2,(H,16,17,18); RMTODJAENUIFJI-UHFFFAOYSA-N |
c1cc(cc(c1)Cl)N2CCN(CC2)C(=O)CSc3nc[nH]n 3; Clc1cccc(c1)N2CCN(CC2)C(=O)CSc3n[nH]c n3 |
2-((4H-1,2,4-triazol-3-yl)thio)-1-(4-(3-chlorophenyl)piperazin-1-yl)ethan-1-one |
| 28011 | I2X ZINC000039052553 |
2 | C5 H4 F2 N2 O | InChI=1S/C5H4F2N2O/c6-5(7 )3-1-4(10)9-2-8-3/h1-2,5H ,(H,8,9,10); CRXWFHCGXRAVCL-UHFFFAOYSA-N |
Oc1cc(ncn1)C(F)F; c1c(ncnc1O)C(F)F | 6-(difluoromethyl)pyrimidin-4-ol; ISOTHIAZOLIDANONE ANALOGUE |
| 28012 | I2Z | 1 | C12 H16 N4 O2 | InChI=1S/C12H16N4O2/c1-14 -9-10(13)16(12(18)15-11(9 )17)7-8-5-3-2-4-6-8/h2-6, 9-10,14H,7,13H2,1H3,(H,15 ,17,18)/t9-,10+/m1/s1; ROGMXQYZAWKCLY-ZJUUUORDSA-N |
CNC1C(N(C(=O)NC1=O)Cc2ccccc2)N; CN[C@@H] 1C(N(C(=O)NC1=O)Cc2ccccc2)N; CN[CH]1[CH] (N)N(Cc2ccccc2)C(=O)NC1=O; CN[C@@H]1[C@@ H](N)N(Cc2ccccc2)C(=O)NC1=O |
6-amino-1-benzyl-5-(methylamino)pyrimidine-2,4(1H,3H)-dione |
| 28013 | I30 CHEMBL2206164 ZINC000095101421 |
4 | C16 H13 Br N4 O2 | InChI=1S/C16H13BrN4O2/c1- 9(15-18-12-4-2-3-5-13(12) 19-15)20-21-16(23)11-8-10 (17)6-7-14(11)22/h2-8,22H ,1H3,(H,18,19)(H,21,23)/b 20-9+; QYPYMNJXDLGLRD-AWQFTUOYSA-N |
C/C(=N\NC(=O)c1cc(ccc1O)Br)/c2[nH]c3cccc c3n2; CC(=NNC(=O)c1cc(ccc1O)Br)c2[nH]c3c cccc3n2; CC(=NNC(=O)c1cc(Br)ccc1O)c2[nH] c3ccccc3n2; Brc1cc(c(O)cc1)C(=O)N\N=C(\c 3nc2ccccc2n3)C; C\C(=N/NC(=O)c1cc(Br)ccc 1O)c2[nH]c3ccccc3n2 |
N'-[(1E)-1-(1H-benzimidazol-2-yl)ethylidene]-5-bromo-2-hydroxybenzohydrazide |
| 28014 | I31 CHEMBL2407612 ZINC000085221436 |
1 | C29 H32 Cl2 N2 O | InChI=1S/C29H32Cl2N2O/c1- 7-34-25-18-21(27(2,3)4)12 -17-24(25)26-32-28(5,19-8 -13-22(30)14-9-19)29(6,33 -26)20-10-15-23(31)16-11- 20/h8-18H,7H2,1-6H3,(H,32 ,33)/t28-,29+; OOVOROVEJRZNDO-ISILISOKSA-N |
CCOc1cc(ccc1C2=NC(C(N2)(C)c3ccc(cc3)Cl)( C)c4ccc(cc4)Cl)C(C)(C)C; CCOc1cc(ccc1C2= N[C](C)(c3ccc(Cl)cc3)[C](C)(N2)c4ccc(Cl) cc4)C(C)(C)C; CCOc1cc(ccc1C2=N[C@@](C)(c 3ccc(Cl)cc3)[C@](C)(N2)c4ccc(Cl)cc4)C(C) (C)C; Clc1ccc(cc1)C4(N=C(c2ccc(cc2OCC)C( C)(C)C)NC4(c3ccc(Cl)cc3)C)C; CCOc1cc(ccc 1C2=N[C@@]([C@@](N2)(C)c3ccc(cc3)Cl)(C)c 4ccc(cc4)Cl)C(C)(C)C |
(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole |
| 28015 | I32 | 2 | C16 H20 I N3 O2 | InChI=1S/C16H20IN3O2/c1-1 6(2,3)19-8-10(21)9-22-13- 6-4-5-11-14(13)15(17)12(7 -18)20-11/h4-6,10,19-21H, 8-9H2,1-3H3/t10-/m0/s1; JBLUMBNIBNHRSO-JTQLQIEISA-N |
CC(C)(C)NC[CH](O)COc1cccc2[nH]c(C#N)c(I) c12; CC(C)(C)NCC(COc1cccc2c1c(c([nH]2)C# N)I)O; CC(C)(C)NC[C@@H](COc1cccc2c1c(c([ nH]2)C#N)I)O; CC(C)(C)NC[C@H](O)COc1cccc 2[nH]c(C#N)c(I)c12; Ic2c1c(cccc1OCC(O)CN C(C)(C)C)nc2C#N |
4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3-iodo-1H-indole-2-carbonitrile; IODOCYANOPINDOLOL |
| 28016 | I33 CHEMBL2151572 DB11726 ZINC000095579362 |
20 | C16 H17 Cl N2 O S | InChI=1S/C16H17ClN2OS/c17 -12-3-1-2-11-8-14(21-15(1 1)12)16(20)18-13-9-19-6-4 -10(13)5-7-19/h1-3,8,10,1 3H,4-7,9H2,(H,18,20)/t13- /m0/s1; SSRDSYXGYPJKRR-ZDUSSCGKSA-N |
c1cc2cc(sc2c(c1)Cl)C(=O)NC3CN4CCC3CC4; c 1cc2cc(sc2c(c1)Cl)C(=O)N[C@H]3CN4CCC3CC4 ; Clc1cccc2cc(sc12)C(=O)N[CH]3CN4CCC3CC4 ; Clc1cccc2cc(sc12)C(=O)N[C@H]3CN4CCC3CC 4 |
7-chloro-N-(quinuclidin-3-yl)benzo[b]thiophene-2-carboxamide |
| 28017 | I34 CHEMBL257591 ZINC000001753799 |
50 | C13 H14 Cl N3 O4 | InChI=1S/C13H14ClN3O4/c1- 7-4-12(17-21-7)16-13(18)1 5-9-5-8(14)10(19-2)6-11(9 )20-3/h4-6H,1-3H3,(H2,15, 16,17,18); CEIIEALEIHQDBX-UHFFFAOYSA-N |
Cc1cc(no1)NC(=O)Nc2cc(c(cc2OC)OC)Cl; COc 1cc(OC)c(NC(=O)Nc2cc(C)on2)cc1Cl |
N-(5-Chloro-2,4-dimethoxyphenyl)-N'-(5-methyl-3-isoxazolyl)-urea |
| 28018 | I35 | 3 | C17 H33 O19 P3 | InChI=1S/C17H33O19P3/c1-3 -5-10(18)31-7-9(33-11(19) 6-4-2)8-32-39(29,30)36-17 -13(21)15(34-37(23,24)25) 12(20)16(14(17)22)35-38(2 6,27)28/h9,12-17,20-22H,3 -8H2,1-2H3,(H,29,30)(H2,2 3,24,25)(H2,26,27,28)/t9- ,12-,13-,14-,15-,16+,17-/ m1/s1; JZVATYABZFUIAK-FBVWBLDGSA-N |
CCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O) [CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O) =O)[CH]1O)OC(=O)CCC; CCCC(=O)OCC(COP(=O) (O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)OP(=O)(O) O)O)OC(=O)CCC; CCCC(=O)OC[C@H](COP(=O)(O )OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)( O)O)O)OP(=O)(O)O)O)OC(=O)CCC; CCCC(=O)OC [C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H]( O[P](O)(O)=O)[C@@H](O)[C@H](O[P](O)(O)=O )[C@H]1O)OC(=O)CCC |
[(2~{R})-2-butanoyloxy-3-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,4,6-tris(oxidanyl)-3,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] butanoate |
| 28019 | I36 | 1 | C15 H28 N6 O6 | InChI=1S/C15H28N6O6/c1-7( 15(26)27)20-14(25)10(4-2- 3-8(16)12(18)23)21-11(22) 6-5-9(17)13(19)24/h7-10H, 2-6,16-17H2,1H3,(H2,18,23 )(H2,19,24)(H,20,25)(H,21 ,22)(H,26,27)/t7-,8-,9-,1 0+/m1/s1; CJJCRMCFCZMAJA-KYXWUPHJSA-N |
CC(C(=O)O)NC(=O)C(CCCC(C(=O)N)N)NC(=O)CC C(C(=O)N)N; C[CH](NC(=O)[CH](CCC[CH](N)C (N)=O)NC(=O)CC[CH](N)C(N)=O)C(O)=O; C[C@ H](C(=O)O)NC(=O)[C@H](CCC[C@H](C(=O)N)N) NC(=O)CC[C@H](C(=O)N)N; C[C@@H](NC(=O)[C @H](CCC[C@@H](N)C(N)=O)NC(=O)CC[C@@H](N) C(N)=O)C(O)=O |
(2~{R})-2-[[(2~{S},6~{R})-6,7-bis(azanyl)-2-[[(4~{R})-4,5-bis(azanyl)-5-oxidanylidene-pentanoyl]amino]-7-oxidanylidene-heptanoyl]amino]propanoic acid |
| 28020 | I37 CHEMBL3605413 ZINC000263620788 |
1 | C16 H19 F N4 O2 | InChI=1S/C16H19FN4O2/c17- 12-10-11(4-5-13(12)19)14( 22)21-16(6-2-1-3-7-16)15( 23)20-9-8-18/h4-5,10H,1-3 ,6-7,9,19H2,(H,20,23)(H,2 1,22); NEJGUCSKQVFSJQ-UHFFFAOYSA-N |
O=C(NC1(C(=O)NCC#N)CCCCC1)c2ccc(N)c(F)c2 ; c1cc(c(cc1C(=O)NC2(CCCCC2)C(=O)NCC#N)F )N; Nc1ccc(cc1F)C(=O)NC2(CCCCC2)C(=O)NCC #N |
4-amino-N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}-3-fluorobenzamide |
| 28021 | I38 DB07939 |
1 | C6 H11 N O3 S | InChI=1S/C6H11NO3S/c1-4(6 (9)10)7-5(8)2-3-11/h4,11H ,2-3H2,1H3,(H,7,8)(H,9,10 )/t4-/m1/s1; JIAFOCJABIEPNM-SCSAIBSYSA-N |
C[C@H](C(=O)O)NC(=O)CCS; O=C(NC(C(=O)O)C )CCS; CC(C(=O)O)NC(=O)CCS; C[CH](NC(=O)C CS)C(O)=O; C[C@@H](NC(=O)CCS)C(O)=O |
N-(3-MERCAPTOPROPANOYL)-D-ALANINE |
| 28022 | I39 CHEMBL551717 ZINC000039298649 |
1 | C19 H14 F2 N2 O2 | InChI=1S/C19H14F2N2O2/c1- 11-4-2-3-5-13(11)18-17(22 )15(8-9-23(18)25)19(24)14 -7-6-12(20)10-16(14)21/h2 -10H,22H2,1H3; LTGBWAXSDFOJNJ-UHFFFAOYSA-N |
Cc1ccccc1c2c(c(cc[n+]2[O-])C(=O)c3ccc(cc 3F)F)N; Cc1ccccc1c2c(N)c(cc[n+]2[O-])C(= O)c3ccc(F)cc3F; Fc1ccc(c(F)c1)C(=O)c3cc[ n+]([O-])c(c2c(cccc2)C)c3N |
[3-amino-2-(2-methylphenyl)-1-oxidopyridin-4-yl](2,4-difluorophenyl)methanone |
| 28023 | I3A CHEMBL147741 ZINC000000087959 |
19 | C9 H7 N O | InChI=1S/C9H7NO/c11-6-7-5 -10-9-4-2-1-3-8(7)9/h1-6, 10H; OLNJUISKUQQNIM-UHFFFAOYSA-N |
c1ccc2c(c1)c(c[nH]2)C=O; O=Cc1c[nH]c2ccc cc12; O=Cc2c1ccccc1nc2 |
1H-INDOLE-3-CARBALDEHYDE |
| 28024 | I3B | 5 | C13 H21 N2 O7 P | InChI=1S/C13H21N2O7P/c1-9 -13(18)11(7-14-5-3-2-4-12 (16)17)10(6-15-9)8-22-23( 19,20)21/h6,14,18H,2-5,7- 8H2,1H3,(H,16,17)(H2,19,2 0,21); JXMZQLZPXCDFBY-UHFFFAOYSA-N |
Oc1c(CNCCCCC(=O)O)c(cnc1C)COP(=O)(O)O; C c1c(c(c(cn1)COP(=O)(O)O)CNCCCCC(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(CNCCCCC(O)=O)c1O |
5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid |
| 28025 | I3C ZINC000004806327 |
77 | C8 H4 I3 N O4 | InChI=1S/C8H4I3NO4/c9-3-1 (7(13)14)4(10)6(12)5(11)2 (3)8(15)16/h12H2,(H,13,14 )(H,15,16); JEZJSNULLBSYHV-UHFFFAOYSA-N |
c1(c(c(c(c(c1I)N)I)C(=O)O)I)C(=O)O; Nc1c (I)c(C(O)=O)c(I)c(C(O)=O)c1I; Ic1c(C(=O) O)c(I)c(c(I)c1N)C(=O)O |
5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid; 5-Amino-2,4,6-triiodoisophthalic acid |
| 28026 | I3D | 0 | C11 H10 F2 N2 O2 | InChI=1S/C11H10F2N2O2/c12 -7-2-6-5(1-9(14)11(16)17) 4-15-10(6)3-8(7)13/h2-4,9 ,15H,1,14H2,(H,16,17)/t9- /m0/s1; XVUFOZDJRWYJQL-VIFPVBQESA-N |
c1c2c(cc(c1F)F)[nH]cc2C[C@@H](C(=O)O)N; N[C@@H](Cc1c[nH]c2cc(F)c(F)cc12)C(O)=O; c1c2c(cc(c1F)F)[nH]cc2CC(C(=O)O)N; N[CH] (Cc1c[nH]c2cc(F)c(F)cc12)C(O)=O |
5,6-difluoro-tryptophan; (2S)-2-azanyl-3-[5,6-bis(fluoranyl)-1H-indol-3-yl]propanoic acid |
| 28027 | I3E ZINC000002556924 |
8 | C11 H14 O | InChI=1S/C11H14O/c1-3-9-5 -7-10(8-6-9)11(12)4-2/h5- 8H,3-4H2,1-2H3; VGQRIILEZYZAOE-UHFFFAOYSA-N |
CCC(=O)c1ccc(CC)cc1; O=C(c1ccc(cc1)CC)CC ; CCc1ccc(cc1)C(=O)CC |
1-(4-ethylphenyl)propan-1-one; 1-(4-ethylphenyl)prop-2-en-1-one, bound form |
| 28028 | I3F | 1 | C19 H20 N6 O3 | InChI=1S/C19H20N6O3/c1-28 -16-4-2-14(3-5-16)23-17-8 -18(21-12-20-17)25-10-13( 9-22-25)19(27)24-7-6-15(2 6)11-24/h2-5,8-10,12,15,2 6H,6-7,11H2,1H3,(H,20,21, 23)/t15-/m1/s1; XCPMHUGYOPFVKI-OAHLLOKOSA-N |
COc1ccc(Nc2cc(ncn2)n3cc(cn3)C(=O)N4CC[CH ](O)C4)cc1; COc1ccc(cc1)Nc2cc(ncn2)n3cc( cn3)C(=O)N4CC[C@H](C4)O; COc1ccc(Nc2cc(n cn2)n3cc(cn3)C(=O)N4CC[C@@H](O)C4)cc1; C Oc1ccc(cc1)Nc2cc(ncn2)n3cc(cn3)C(=O)N4CC C(C4)O |
[1-[6-[(4-methoxyphenyl)amino]pyrimidin-4-yl]pyrazol-4-yl]-[(3R)-3-oxidanylpyrrolidin-1-yl]methanone |
| 28029 | I3H CHEMBL5412958 |
1 | C20 H15 Cl2 N5 O3 | InChI=1S/C20H15Cl2N5O3/c2 1-13-5-4-10(8-14(13)22)6- 7-27-19-16(25-20(27)30)15 (17(23)29)24-18(26-19)11- 2-1-3-12(28)9-11/h1-5,8-9 ,28H,6-7H2,(H2,23,29)(H,2 5,30); ZOEBAQBSIASRNL-UHFFFAOYSA-N |
NC(=O)c1nc(nc2N(CCc3ccc(Cl)c(Cl)c3)C(=O) Nc12)c4cccc(O)c4; c1cc(cc(c1)O)c2nc(c3c( n2)N(C(=O)N3)CCc4ccc(c(c4)Cl)Cl)C(=O)N |
9-[2-(3,4-dichlorophenyl)ethyl]-2-(3-hydroxyphenyl)-8-oxidanylidene-7~{H}-purine-6-carboxamide |
| 28030 | I3J | 2 | C10 H9 N O3 | InChI=1S/C10H9NO3/c1-11-9 (10(13)14)6-7-2-4-8(12)5- 3-7/h2-5,9,12H,6H2,(H,13, 14)/t9-/m0/s1; YAVJAMZLLTZAJX-VIFPVBQESA-N |
OC(=O)[CH](Cc1ccc(O)cc1)[N+]#[C-]; [C-]# [N+][C@@H](Cc1ccc(cc1)O)C(=O)O; OC(=O)[C @H](Cc1ccc(O)cc1)[N+]#[C-]; Oc1ccc(CC([N +]#[C-])C(=O)O)cc1; [C-]#[N+]C(Cc1ccc(cc 1)O)C(=O)O |
(2S)-3-(4-hydroxyphenyl)-2-isocyanopropanoic acid; tyrosine isonitrile |
| 28031 | I3K CHEMBL3809422 ZINC000095921315 |
1 | C24 H18 Cl N3 O4 | InChI=1S/C24H18ClN3O4/c1- 29-22-12-17-18(13-23(22)3 0-2)26-10-9-20(17)31-16-7 -8-21-19(11-16)28-24(32-2 1)27-15-5-3-14(25)4-6-15/ h3-13H,1-2H3,(H,27,28); ZCCVUGDQCAGCAA-UHFFFAOYSA-N |
COc1cc2nccc(Oc3ccc4oc(Nc5ccc(Cl)cc5)nc4c 3)c2cc1OC; COc1cc2c(ccnc2cc1OC)Oc3ccc4c( c3)nc(o4)Nc5ccc(cc5)Cl; Clc1ccc(cc1)Nc4n c5cc(Oc2c3cc(OC)c(OC)cc3ncc2)ccc5o4 |
N-(4-chlorophenyl)-5-[(6,7-dimethoxyquinolin-4-yl)oxy]-1,3-benzoxazol-2-amine |
| 28032 | I3L CHEMBL2048654 ZINC000002517162 |
1 | C6 H11 N O2 S | InChI=1S/C6H11NO2S/c1-2-3 -10-4-5(7)6(8)9/h2,5H,1,3 -4,7H2,(H,8,9)/t5-/m0/s1; ZFAHNWWNDFHPOH-YFKPBYRVSA-N |
C=CCSC[C@@H](C(=O)O)N; N[CH](CSCC=C)C(O) =O; C=CCSCC(C(=O)O)N; N[C@@H](CSCC=C)C(O )=O |
allyl-cysteine |
| 28033 | I3M | 2 | I3 | InChI=1S/I3/c1-3-2/q-1; WRTMQOHKMFDUKX-UHFFFAOYSA-N |
I[I-]I | Tri-iodode Anion |
| 28034 | I3N CHEMBL148756 DB03121 ZINC000001685326 |
1 | C19 H19 N O3 | InChI=1S/C19H19NO3/c1-13- 16(11-19(21)22)17-10-15(2 3-2)8-9-18(17)20(13)12-14 -6-4-3-5-7-14/h3-10H,11-1 2H2,1-2H3,(H,21,22); ZEKCBTQHDTUHRJ-UHFFFAOYSA-N |
COc1ccc2n(Cc3ccccc3)c(C)c(CC(O)=O)c2c1; O=C(O)Cc2c1cc(OC)ccc1n(c2C)Cc3ccccc3; Cc 1c(c2cc(ccc2n1Cc3ccccc3)OC)CC(=O)O |
1-BENZYL-5-METHOXY-2-METHYL-1H-INDOL-3-YL)-ACETIC ACID |
| 28035 | I3O CHEMBL488910 ZINC000035636075 |
3 | C26 H35 N3 O5 | InChI=1S/C26H35N3O5/c1-14 (2)11-20-23-17(16-8-7-15( 33-6)12-19(16)27-23)13-21 -24(31)28-18(25(32)29(20) 21)9-10-22(30)34-26(3,4)5 /h7-8,12,14,18,20-21,27H, 9-11,13H2,1-6H3,(H,28,31) /t18-,20-,21-/m0/s1; NXNRAECHCJZNRF-JBACZVJFSA-N |
CC(C)CC1c2c(c3ccc(cc3[nH]2)OC)CC4N1C(=O) C(NC4=O)CCC(=O)OC(C)(C)C; COc1ccc2c([nH] c3[CH](CC(C)C)N4[CH](Cc23)C(=O)N[CH](CCC (=O)OC(C)(C)C)C4=O)c1; COc1ccc2c([nH]c3[ C@H](CC(C)C)N4[C@@H](Cc23)C(=O)N[C@@H](C CC(=O)OC(C)(C)C)C4=O)c1; CC(C)C[C@H]1c2c (c3ccc(cc3[nH]2)OC)C[C@@H]4N1C(=O)[C@@H] (NC4=O)CCC(=O)OC(C)(C)C |
tert-butyl 3-[(2S,5S,8S)-14-methoxy-2-(2-methylpropyl)-4,7-bis(oxidanylidene)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate |
| 28036 | I3P CHEMBL279107 DB03401 ZINC000004095598 |
168 | C6 H15 O15 P3 | InChI=1S/C6H15O15P3/c7-1- 2(8)5(20-23(13,14)15)6(21 -24(16,17)18)3(9)4(1)19-2 2(10,11)12/h1-9H,(H2,10,1 1,12)(H2,13,14,15)(H2,16, 17,18)/t1-,2+,3+,4-,5-,6- /m1/s1; MMWCIQZXVOZEGG-XJTPDSDZSA-N |
O=P(OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1OP(=O) (O)O)(O)O; C1(C(C(C(C(C1OP(=O)(O)O)O)OP( =O)(O)O)OP(=O)(O)O)O)O; O[CH]1[CH](O)[CH ](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O) [CH]1O[P](O)(O)=O; [C@H]1([C@@H]([C@H]([ C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O )O)OP(=O)(O)O)O)O; O[C@@H]1[C@H](O)[C@@H ](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H] (O)[C@@H]1O[P](O)(O)=O |
D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE |
| 28037 | I3Q | 1 | C34 H45 N7 O8 | InChI=1S/C34H45N7O8/c35-1 2-17-48-18-14-37-33(46)27 -11-13-36-29(42)9-10-31(4 4)41-15-3-7-25(22-41)32(4 5)40-28(20-26-8-4-16-49-2 6)34(47)38-21-24-6-2-1-5- 23(24)19-30(43)39-27/h1-2 ,4-6,8-10,16,25,27-28H,3, 7,11-15,17-22,35H2,(H,36, 42)(H,37,46)(H,38,47)(H,3 9,43)(H,40,45)/b10-9+/t25 -,27+,28+/m1/s1; VANFPLOBYMMNKK-UHXQFLPPSA-N |
c1ccc2c(c1)CC(=O)N[C@@H](CCNC(=O)/C=C/C( =O)N3CCC[C@H](C3)C(=O)N[C@H](C(=O)NC2)Cc 4ccco4)C(=O)NCCOCCN; NCCOCCNC(=O)[C@@H]1 CCNC(=O)\C=C\C(=O)[N@]2CCC[C@H](C2)C(=O) N[C@@H](Cc3occc3)C(=O)NCc4ccccc4CC(=O)N1 ; c1ccc2c(c1)CC(=O)NC(CCNC(=O)C=CC(=O)N3 CCCC(C3)C(=O)NC(C(=O)NC2)Cc4ccco4)C(=O)N CCOCCN; NCCOCCNC(=O)[CH]1CCNC(=O)C=CC(=O )[N]2CCC[CH](C2)C(=O)N[CH](Cc3occc3)C(=O )NCc4ccccc4CC(=O)N1; NCCOCCNC(=O)C1CCNC( =O)C=CC(=O)N2CCCC(C2)C(=O)NC(Cc2ccco2)C( =O)NCc2ccccc2CC(=O)N1 |
(4S,7R,11S,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-4-[(furan-2-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide; Macrocyclic Inhibitor JOMBt |
| 28038 | I3R CHEMBL5287918 ZINC000072314722 |
1 | C19 H15 Cl N4 O | InChI=1S/C19H15ClN4O/c20- 12-18(25)24-17(11-16(23-2 4)13-5-2-1-3-6-13)14-7-4- 8-15-19(14)22-10-9-21-15/ h1-10,17H,11-12H2/t17-/m1 /s1; DGVUQOIRXYABFV-QGZVFWFLSA-N |
c1ccc(cc1)C2=NN(C(C2)c3cccc4c3nccn4)C(=O )CCl; ClCC(=O)N1N=C(C[CH]1c2cccc3nccnc23 )c4ccccc4; ClCC(=O)N1N=C(C[C@@H]1c2cccc3 nccnc23)c4ccccc4; O=C(CCl)N1N=C(CC1c1ccc c2nccnc21)c1ccccc1; c1ccc(cc1)C2=NN([C@H ](C2)c3cccc4c3nccn4)C(=O)CCl |
2-chloro-1-[(5R)-3-phenyl-5-(quinoxalin-5-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one |
| 28039 | I3S CHEMBL329137 DB01729 ZINC000004095596 |
2 | C6 H15 O15 P3 | InChI=1S/C6H15O15P3/c7-1- 2(8)5(20-23(13,14)15)6(21 -24(16,17)18)3(9)4(1)19-2 2(10,11)12/h1-9H,(H2,10,1 1,12)(H2,13,14,15)(H2,16, 17,18)/t1-,2-,3+,4+,5+,6+ /m1/s1; MMWCIQZXVOZEGG-MLQGYMEPSA-N |
O=P(OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1OP(=O) (O)O)(O)O; O[C@@H]1[C@@H](O)[C@H](O[P](O )(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](O)[C@H ]1O[P](O)(O)=O; C1(C(C(C(C(C1OP(=O)(O)O) O)OP(=O)(O)O)OP(=O)(O)O)O)O; [C@H]1([C@H ]([C@@H]([C@H]([C@H]([C@H]1OP(=O)(O)O)O) OP(=O)(O)O)OP(=O)(O)O)O)O; O[CH]1[CH](O) [CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH] (O)[CH]1O[P](O)(O)=O |
(1S,3S,4S)-1,3,4-TRIPHOSPHO-MYO-INOSITOL |
| 28040 | I3T | 4 | C30 H35 N3 O3 | InChI=1S/C30H35N3O3/c1-18 (2)14-26-28-23(22-13-12-2 1(16-24(22)31-28)36-20-10 -6-7-11-20)17-27-29(34)32 -25(30(35)33(26)27)15-19- 8-4-3-5-9-19/h3-5,8-9,12- 13,16,18,20,25-27,31H,6-7 ,10-11,14-15,17H2,1-2H3,( H,32,34)/t25-,26-,27-/m0/ s1; BCLKUANFNNKGOD-QKDODKLFSA-N |
CC(C)C[C@@H]1N2[C@@H](Cc3c1[nH]c4cc(OC5C CCC5)ccc34)C(=O)N[C@@H](Cc6ccccc6)C2=O; CC(C)CC1c2c(c3ccc(cc3[nH]2)OC4CCCC4)CC5N 1C(=O)C(NC5=O)Cc6ccccc6; CC(C)C[C@H]1c2c (c3ccc(cc3[nH]2)OC4CCCC4)C[C@@H]5N1C(=O) [C@@H](NC5=O)Cc6ccccc6; CC(C)C[CH]1N2[CH ](Cc3c1[nH]c4cc(OC5CCCC5)ccc34)C(=O)N[CH ](Cc6ccccc6)C2=O |
(2S,5S,8S)-14-cyclopentyloxy-2-(2-methylpropyl)-5-(phenylmethyl)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene-4,7-dione |
| 28041 | I3U CHEMBL141830 ZINC000027524824 |
5 | C9 H18 N2 O4 | InChI=1S/C9H18N2O4/c10-6- 2-1-3-7-11(15)8(12)4-5-9( 13)14/h15H,1-7,10H2,(H,13 ,14); VUXMGAKZQBQIAH-UHFFFAOYSA-N |
C(CCN)CCN(C(=O)CCC(=O)O)O; NCCCCCN(O)C(= O)CCC(O)=O; NCCCCCN(O)C(=O)CCC(=O)O |
4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanoic acid; N-(3-carboxypropanoyl)-N-hydroxycadaverine |
| 28042 | I3V CHEMBL5180641 ZINC000000399478 |
1 | C5 H7 N3 O2 | InChI=1S/C5H7N3O2/c1-2-3( 6)4(9)8-5(10)7-2/h6H2,1H3 ,(H2,7,8,9,10); FNSSATCDUXTALE-UHFFFAOYSA-N |
CC1=C(C(=O)NC(=O)N1)N; CC1=C(N)C(=O)NC(= O)N1 |
5-azanyl-6-methyl-1~{H}-pyrimidine-2,4-dione |
| 28043 | I3X CHEMBL5556944 |
1 | C49 H57 N7 O7 | InChI=1S/C49H57N7O7/c50-2 4-28-63-29-26-52-46(60)41 -22-25-51-43(57)20-21-45( 59)56-27-9-23-49(34-56,32 -36-10-3-1-4-11-36)48(62) 55-42(30-35-16-18-38(19-1 7-35)37-12-5-2-6-13-37)47 (61)53-33-40-15-8-7-14-39 (40)31-44(58)54-41/h1-8,1 0-21,41-42H,9,22-34,50H2, (H,51,57)(H,52,60)(H,53,6 1)(H,54,58)(H,55,62)/b21- 20+/t41-,42-,49-/m0/s1; IVPJOZJMDMPIBO-RSRLQWHCSA-N |
c1ccc(cc1)CC23CCCN(C2)C(=O)C=CC(=O)NCCC( NC(=O)Cc4ccccc4CNC(=O)C(NC3=O)Cc5ccc(cc5 )c6ccccc6)C(=O)NCCOCCN; NCCOCCNC(=O)C1NC (=O)Cc2ccccc2CNC(=O)C(Cc2ccc(cc2)c2ccccc 2)NC(=O)C2(CCCN(C2)C(=O)C=CC(=O)NCC1)Cc1 ccccc1; c1ccc(cc1)C[C@@]23CCCN(C2)C(=O)/ C=C/C(=O)NCC[C@H](NC(=O)Cc4ccccc4CNC(=O) [C@@H](NC3=O)Cc5ccc(cc5)c6ccccc6)C(=O)NC COCCN; NCCOCCNC(=O)[CH]1CCNC(=O)C=CC(=O) [N]2CCC[C](C2)(Cc3ccccc3)C(=O)N[CH](Cc4c cc(cc4)c5ccccc5)C(=O)NCc6ccccc6CC(=O)N1; NCCOCCNC(=O)[C@@H]1CCNC(=O)/C=C/C(=O)[N @@]2CCC[C@@](C2)(Cc3ccccc3)C(=O)N[C@@H]( Cc4ccc(cc4)c5ccccc5)C(=O)NCc6ccccc6CC(=O )N1 |
(4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[([1,1'-biphenyl]-4-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide |
| 28044 | I3Y | 2 | C9 H8 N O3 V | InChI=1S/C9H7NO.2H2O.V/c1 1-8-5-1-3-7-4-2-6-10-9(7) 8;;;/h1-6,11H;2*1H2;/q;;; +4/p-3; VHSPINZPWRCWRI-UHFFFAOYSA-K |
c1cc2ccc[n+]3c2c(c1)O[V]3(O)O; O[V]1(O)O c2cccc3ccc[n+]1c23 |
2,2-bis($l^{1}-oxidanyl)-3-oxa-1$l^{4}-aza-2$l^{4}-vanadatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaene |
| 28045 | I40 DB07940 ZINC000006583635 |
1 | C20 H19 I N2 | InChI=1S/C20H19IN2/c21-15 -7-5-6-14(12-15)13-22-20- 16-8-1-3-10-18(16)23-19-1 1-4-2-9-17(19)20/h1,3,5-8 ,10,12H,2,4,9,11,13H2,(H, 22,23); ZUCWQTWGZGIYPV-UHFFFAOYSA-N |
Ic1cccc(c1)CNc2c4c(nc3c2CCCC3)cccc4; Ic1 cccc(CNc2c3CCCCc3nc4ccccc24)c1; c1ccc2c( c1)c(c3c(n2)CCCC3)NCc4cccc(c4)I |
9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE |
| 28046 | I41 CHEMBL3235412 ZINC000095921296 |
6 | C18 H22 N4 O5 | InChI=1S/C18H22N4O5/c1-27 -18(26)15(7-14-8-19-12-20 -14)21-16(23)10-22(11-17( 24)25)9-13-5-3-2-4-6-13/h 2-6,8,12,15H,7,9-11H2,1H3 ,(H,19,20)(H,21,23)(H,24, 25)/t15-/m0/s1; VJXRDRMNYWCCEG-HNNXBMFYSA-N |
COC(=O)[CH](Cc1[nH]cnc1)NC(=O)CN(CC(O)=O )Cc2ccccc2; COC(=O)C(Cc1cnc[nH]1)NC(=O)C N(Cc2ccccc2)CC(=O)O; COC(=O)[C@H](Cc1cnc [nH]1)NC(=O)C[N@](Cc2ccccc2)CC(=O)O; COC (=O)[C@H](Cc1[nH]cnc1)NC(=O)CN(CC(O)=O)C c2ccccc2 |
2-[[2-[[(2S)-3-(3H-IMIDAZOL-4-YL)-1-METHOXY-1-OXO-PROPAN-2-YL]AMINO]-2-OXO-ETHYL]-(PHENYLMETHYL)AMINO]ETHANOIC ACID; COMPOUND 41367 |
| 28047 | I42 | 0 | H O4 V | InChI=1S/H2O.3O.V/h1H2;;; ;/q;;2*-1;+1/p-1; OFDNVQLJBWZOME-UHFFFAOYSA-M |
O[V](=O)([O-])[O-]; [O-][V]([O-])(=O)O; O[V]([O-])([O-])=O |
HYDROXY(DIOXIDO)OXOVANADIUM; VANADATE |
| 28048 | I43 ZINC000095921304 |
2 | C11 H16 N2 O4 | InChI=1S/C11H16N2O4/c1-7- 9(4-8(5-14)6-15)13(2)11(1 6)12-10(7)17-3/h4,14-15H, 5-6H2,1-3H3; TVEZWTMUGAPERI-UHFFFAOYSA-N |
COC1=NC(=O)N(C)C(=C1C)C=C(CO)CO; CC1=C(N (C(=O)N=C1OC)C)C=C(CO)CO; O=C1N=C(OC)C(= C(/C=C(/CO)CO)N1C)C |
6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-4-methoxy-1,5-dimethylpyrimidin-2(1H)-one |
| 28049 | I44 | 1 | C50 H57 N7 O8 | InChI=1S/C50H57N7O8/c51-2 4-28-65-29-26-53-47(62)41 -22-25-52-43(58)20-21-45( 60)57-27-9-23-50(34-57,32 -36-10-3-1-4-11-36)49(64) 56-42(48(63)54-33-40-15-8 -7-14-39(40)31-44(59)55-4 1)30-35-16-18-38(19-17-35 )46(61)37-12-5-2-6-13-37/ h1-8,10-21,41-42H,9,22-34 ,51H2,(H,52,58)(H,53,62)( H,54,63)(H,55,59)(H,56,64 )/b21-20+/t41-,42-,50-/m0 /s1; PHYJBBBUSSWXIF-WCPWUSDXSA-N |
c1ccc(cc1)C[C@@]23CCCN(C2)C(=O)/C=C/C(=O )NCC[C@H](NC(=O)Cc4ccccc4CNC(=O)[C@@H](N C3=O)Cc5ccc(cc5)C(=O)c6ccccc6)C(=O)NCCOC CN; c1ccc(cc1)CC23CCCN(C2)C(=O)C=CC(=O)N CCC(NC(=O)Cc4ccccc4CNC(=O)C(NC3=O)Cc5ccc (cc5)C(=O)c6ccccc6)C(=O)NCCOCCN; O=C(c1c cccc1)c1ccc(cc1)CC1NC(=O)C2(CCCN(C2)C(=O )C=CC(=O)NCCC(NC(=O)Cc2ccccc2CNC1=O)C(=O )NCCOCCN)Cc1ccccc1; NCCOCCNC(=O)[CH]1CCN C(=O)C=CC(=O)[N]2CCC[C](C2)(Cc3ccccc3)C( =O)N[CH](Cc4ccc(cc4)C(=O)c5ccccc5)C(=O)N Cc6ccccc6CC(=O)N1; NCCOCCNC(=O)[C@@H]1CC NC(=O)/C=C/C(=O)[N@@]2CCC[C@@](C2)(Cc3cc ccc3)C(=O)N[C@@H](Cc4ccc(cc4)C(=O)c5cccc c5)C(=O)NCc6ccccc6CC(=O)N1 |
(4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-4-[(4-benzoylphenyl)methyl]-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide |
| 28050 | I45 CHEMBL1088751 DB07941 ZINC000013980453 |
1 | C22 H19 Br F2 N2 O3 | InChI=1S/C22H19BrF2N2O3/c 1-12-4-5-14(21(28)26-3)9- 18(12)27-13(2)8-19(20(23) 22(27)29)30-11-15-6-7-16( 24)10-17(15)25/h4-10H,11H 2,1-3H3,(H,26,28); KCAJXIDMCNPGHZ-UHFFFAOYSA-N |
Fc1ccc(c(F)c1)COC=3C=C(N(c2c(ccc(C(=O)NC )c2)C)C(=O)C=3Br)C; CNC(=O)c1ccc(C)c(c1) N2C(=CC(=C(Br)C2=O)OCc3ccc(F)cc3F)C; Cc1 ccc(cc1N2C(=CC(=C(C2=O)Br)OCc3ccc(cc3F)F )C)C(=O)NC |
3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl}-N,4-dimethylbenzamide |
| 28051 | I46 DB07942 ZINC000053683300 |
13 | C14 H9 F2 N3 | InChI=1S/C14H9F2N3/c15-11 -3-1-9(2-4-11)12-8-18-19- 14(12)10-5-6-17-13(16)7-1 0/h1-8H,(H,18,19); YJCHZVXSPFPKMX-UHFFFAOYSA-N |
c1cc(ccc1c2c[nH]nc2c3ccnc(c3)F)F; Fc1ccc (cc1)c2c[nH]nc2c3ccnc(F)c3; Fc3nccc(c2nn cc2c1ccc(F)cc1)c3 |
2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine |
| 28052 | I47 CHEMBL1090173 DB07943 ZINC000006718469 |
1 | C20 H20 Cl N5 O2 | InChI=1S/C20H20ClN5O2/c21 -15-3-1-13(2-4-15)19-18(1 6-5-8-22-12-23-16)20(25-2 4-19)14-6-9-26(10-7-14)17 (28)11-27/h1-5,8,12,14,27 H,6-7,9-11H2,(H,24,25); CATQHDWESBRRQA-UHFFFAOYSA-N |
c1cc(ccc1c2c(c(n[nH]2)C3CCN(CC3)C(=O)CO) c4ccncn4)Cl; OCC(=O)N1CCC(CC1)c2n[nH]c(c 3ccc(Cl)cc3)c2c4ccncn4; O=C(N4CCC(c2nnc( c1ccc(Cl)cc1)c2c3ncncc3)CC4)CO |
2-{4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethanol |
| 28053 | I48 DB07944 |
1 | C20 H22 N3 O3 S | InChI=1S/C20H21N3O3S/c1-1 6-13-18(23-27(24,25)20-5- 3-2-4-6-20)15-19(14-16)26 -12-11-22-17-7-9-21-10-8- 17/h2-10,13-15,23H,11-12H 2,1H3,(H,21,22)/p+1; MPTWCWHNLVMCRW-UHFFFAOYSA-O |
Cc1cc(cc(c1)OCCNc2cc[nH+]cc2)NS(=O)(=O)c 3ccccc3; O=S(=O)(c1ccccc1)Nc3cc(cc(OCCNc 2cc[nH+]cc2)c3)C; Cc1cc(N[S](=O)(=O)c2cc ccc2)cc(OCCNc3cc[nH+]cc3)c1 |
N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE |
| 28054 | I49 | 35 | C10 H13 Cl I N5 | InChI=1S/C10H13ClIN5/c11- 7-5-6(1-2-8(7)12)3-4-16-1 0(15)17-9(13)14/h1-2,5H,3 -4H2,(H6,13,14,15,16,17); ZTSDUAUVRSWDNM-UHFFFAOYSA-N |
[H]/N=C(\N)/N/C(=N\[H])/NCCc1ccc(c(c1)Cl )I; NC(=N)NC(=N)NCCc1ccc(I)c(Cl)c1; c1cc (c(cc1CCNC(=N)NC(=N)N)Cl)I |
1-carbamimidoyl-3-[2-(3-chloranyl-4-iodanyl-phenyl)ethyl]guanidine |
| 28055 | I4A CHEMBL516023 DB07945 ZINC000003961887 |
1 | C22 H22 N2 O3 | InChI=1S/C22H22N2O3/c23-2 1(25)15-7-4-6-14(12-15)13 -24-19-11-3-1-2-8-16(19)1 7-9-5-10-18(20(17)24)22(2 6)27/h4-7,9-10,12H,1-3,8, 11,13H2,(H2,23,25)(H,26,2 7); GKBQRPKZHUFGOB-UHFFFAOYSA-N |
O=C(N)c1cc(ccc1)Cn2c4c(c3c2CCCCC3)cccc4C (=O)O; NC(=O)c1cccc(Cn2c3CCCCCc3c4cccc(C (O)=O)c24)c1; c1cc(cc(c1)C(=O)N)Cn2c3c(c 4c2c(ccc4)C(=O)O)CCCCC3 |
5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid |
| 28056 | I4B CHEMBL195882 ZINC000001615327 |
1 | C10 H14 | InChI=1S/C10H14/c1-9(2)8- 10-6-4-3-5-7-10/h3-7,9H,8 H2,1-2H3; KXUHSQYYJYAXGZ-UHFFFAOYSA-N |
CC(C)Cc1ccccc1; c1ccccc1CC(C)C | ISOBUTYLBENZENE |
| 28057 | I4D ZINC000100016164 |
6 | C6 H13 O9 P | InChI=1S/C6H13O9P/c7-1-2( 8)4(10)6(5(11)3(1)9)15-16 (12,13)14/h1-11H,(H2,12,1 3,14)/t1-,2-,3-,4+,5-,6-/ m0/s1; INAPMGSXUVUWAF-CNWJWELYSA-N |
O=P(O)(OC1C(O)C(O)C(O)C(O)C1O)O; O[C@H]1 [C@H](O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@@ H](O)[C@H]1O; O[CH]1[CH](O)[CH](O)[CH](O [P](O)(O)=O)[CH](O)[CH]1O; C1(C(C(C(C(C1 O)O)OP(=O)(O)O)O)O)O; [C@H]1([C@H](C([C@ H]([C@H](C1O)O)O)OP(=O)(O)O)O)O |
D-MYO-INOSITOL-4-PHOSPHATE |
| 28058 | I4F | 1 | C41 H51 N7 O8 | InChI=1S/C41H51N7O8/c42-1 7-22-55-23-19-44-38(52)33 -15-18-43-35(49)13-14-37( 51)48-20-7-16-41(28-48,26 -29-8-2-1-3-9-29)40(54)47 -34(25-32-12-6-21-56-32)3 9(53)45-27-31-11-5-4-10-3 0(31)24-36(50)46-33/h1-6, 8-14,21,33-34H,7,15-20,22 -28,42H2,(H,43,49)(H,44,5 2)(H,45,53)(H,46,50)(H,47 ,54)/b14-13+/t33-,34-,41- /m0/s1; QZFQHBLXTBTKQV-YEFDEOQJSA-N |
NCCOCCNC(=O)C1CCNC(=O)C=CC(=O)N2CCCC(Cc3 ccccc3)(C2)C(=O)NC(Cc2ccco2)C(=O)NCc2ccc cc2CC(=O)N1; NCCOCCNC(=O)[C@@H]1CCNC(=O) /C=C/C(=O)[N@@]2CCC[C@@](C2)(Cc3ccccc3)C (=O)N[C@@H](Cc4occc4)C(=O)NCc5ccccc5CC(= O)N1; c1ccc(cc1)C[C@@]23CCCN(C2)C(=O)/C= C/C(=O)NCC[C@H](NC(=O)Cc4ccccc4CNC(=O)[C @@H](NC3=O)Cc5ccco5)C(=O)NCCOCCN; NCCOCC NC(=O)[CH]1CCNC(=O)C=CC(=O)[N]2CCC[C](C2 )(Cc3ccccc3)C(=O)N[CH](Cc4occc4)C(=O)NCc 5ccccc5CC(=O)N1; c1ccc(cc1)CC23CCCN(C2)C (=O)C=CC(=O)NCCC(NC(=O)Cc4ccccc4CNC(=O)C (NC3=O)Cc5ccco5)C(=O)NCCOCCN |
(4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[(furan-2-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide |
| 28059 | I4G ZINC000020376249 |
0 | C6 H13 N O2 | InChI=1S/C6H13NO2/c1-5(2) 3-7-4-6(8)9/h5,7H,3-4H2,1 -2H3,(H,8,9); VKZGJEWGVNFKPE-UHFFFAOYSA-N |
CC(C)CNCC(=O)O; CC(C)CNCC(O)=O; O=C(O)CN CC(C)C |
N-(2-methylpropyl)glycine |
| 28060 | I4H ZINC000005456485 |
2 | C10 H12 N2 O3 | InChI=1S/C10H12N2O3/c1-3- 11-10(13)8-5-4-7(2)9(6-8) 12(14)15/h4-6H,3H2,1-2H3, (H,11,13); NBDKJRNBTBHWNK-UHFFFAOYSA-N |
CCNC(=O)c1ccc(c(c1)[N+](=O)[O-])C; CCNC( =O)c1ccc(C)c(c1)[N+]([O-])=O |
~{N}-ethyl-4-methyl-3-nitro-benzamide |
| 28061 | I4I CHEMBL2323583 ZINC000095581126 |
3 | C26 H32 N4 O8 | InChI=1S/C26H32N4O8/c1-13 (2)22-26(36)37-15(4)19(30 -24(34)20-18(31)8-6-10-28 -20)23(33)29-17(11-16-7-5 -9-27-12-16)21(32)14(3)25 (35)38-22/h5-10,12-15,17, 19,21-22,31-32H,11H2,1-4H 3,(H,29,33)(H,30,34)/t14- ,15-,17+,19+,21+,22-/m1/s 1; ZCNHOXIPSWXQHI-PMWBZGJESA-N |
C[C@@H]1[C@@H]([C@@H](NC(=O)[C@H]([C@H]( OC(=O)[C@H](OC1=O)C(C)C)C)NC(=O)c2c(cccn 2)O)Cc3cccnc3)O; CC(C)[CH]1OC(=O)[CH](C) [CH](O)[CH](Cc2cccnc2)NC(=O)[CH](NC(=O)c 3ncccc3O)[CH](C)OC1=O; CC1C(C(NC(=O)C(C( OC(=O)C(OC1=O)C(C)C)C)NC(=O)c2c(cccn2)O) Cc3cccnc3)O; CC(C)[C@H]1OC(=O)[C@H](C)[C @H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O )c3ncccc3O)[C@@H](C)OC1=O; O=C1OC(C(C(=O )NC(C(O)C(C(=O)OC1C(C)C)C)Cc2cccnc2)NC(= O)c3ncccc3O)C |
3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-(propan-2-yl)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododecan-6-yl]pyridine-2-carboxamide |
| 28062 | I4L | 6 | C24 H22 N2 O12 S | InChI=1S/C24H22N2O12S/c27 -16(10-24(36,23(34)35)11- 17(28)29)25-5-7-26(8-6-25 )39(37,38)15-9-14-18(22(3 3)21(15)32)20(31)13-4-2-1 -3-12(13)19(14)30/h1-4,9, 32-33,36H,5-8,10-11H2,(H, 28,29)(H,34,35)/t24-/m0/s 1; PYHLNZSMOIJZLQ-DEOSSOPVSA-N |
c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O )(=O)N4CCN(CC4)C(=O)C[C@](CC(=O)O)(C(=O) O)O; OC(=O)C[C@@](O)(CC(=O)N1CCN(CC1)[S] (=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O )C(O)=O; c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O )O)O)S(=O)(=O)N4CCN(CC4)C(=O)CC(CC(=O)O) (C(=O)O)O; OC(=O)C[C](O)(CC(=O)N1CCN(CC1 )[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O )c2O)C(O)=O |
(2~{S})-2-[2-[4-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid |
| 28063 | I4M CHEMBL5204548 |
1 | C20 H25 N3 O3 | InChI=1S/C20H25N3O3/c1-22 -8-2-3-9-23-17-6-7-21-15- 20(17)26-19-5-4-16(14-18( 19)23)25-13-12-24-11-10-2 2/h4-7,14-15H,2-3,8-13H2, 1H3; WTBWDBYLOIJUON-UHFFFAOYSA-N |
CN1CCCCN2c3ccncc3Oc4ccc(OCCOCC1)cc24; CN 1CCCCN2c3ccncc3Oc4c2cc(cc4)OCCOCC1 |
8-Methyl-2,5,20-trioxa-8,13,17-triazatetracyclo[11.10.2.014,19.021,25]pentacosa-1(24),14(19),15,17,21(25),22-hexaene |
| 28064 | I4O | 0 | C6 H8 N3 O6 V | InChI=1S/C6H9N3O2.4O.V/c7 -5(6(10)11)1-4-2-8-3-9-4; ;;;;/h2-3,5H,1,7H2,(H2,8, 9,10,11);;;;;/q;;3*-1;+1/ p-1/t5-;;;;;/m0...../s1; MEHUMAARUKETGW-HNJBGNBTSA-M |
N[CH](Cc1cn(cn1)[V]([O-])([O-])([O-])=O) C(O)=O; c1c(ncn1[V](=O)([O-])([O-])[O-]) C[C@@H](C(=O)O)N; c1c(ncn1[V](=O)([O-])( [O-])[O-])CC(C(=O)O)N; N[C@@H](Cc1cn(cn1 )[V]([O-])([O-])([O-])=O)C(O)=O |
Histidine oxo-vanadium complex; [4-[(2S)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]imidazol-1-yl]-tris(oxidanidyl)-oxidanylidene-vanadium |
| 28065 | I4P DB04300 ZINC000071789370 |
2 | C6 H16 O18 P4 | InChI=1S/C6H16O18P4/c7-1- 3(21-25(9,10)11)5(23-27(1 5,16)17)2(8)6(24-28(18,19 )20)4(1)22-26(12,13)14/h1 -8H,(H2,9,10,11)(H2,12,13 ,14)(H2,15,16,17)(H2,18,1 9,20)/t1-,2+,3-,4+,5-,6+; ZAWIXNGTTZTBKV-JMVOWJSSSA-N |
O=P(OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(O )C1OP(=O)(O)O)(O)O; C1(C(C(C(C(C1OP(=O)( O)O)OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O ; O[C@H]1[C@@H](O[P](O)(O)=O)[C@H](O[P]( O)(O)=O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@H ]1O[P](O)(O)=O; C1([C@H]([C@@H](C([C@@H] ([C@H]1OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O) O)OP(=O)(O)O)O; O[CH]1[CH](O[P](O)(O)=O) [CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O) =O)[CH]1O[P](O)(O)=O |
(1S,3R,4R,6S)-1,3,4,6-TETRAPKISPHOSPHATE |
| 28066 | I4Q CHEMBL2323122 ZINC000001540610 |
1 | C15 H22 N4 O3 | InChI=1S/C15H22N4O3/c1-2- 22-14(21)12(9-6-10-18-15( 16)17)19-13(20)11-7-4-3-5 -8-11/h3-5,7-8,12H,2,6,9- 10H2,1H3,(H,19,20)(H4,16, 17,18)/t12-/m0/s1; YQDHCCVUYCIGSW-LBPRGKRZSA-N |
CCOC(=O)C(CCCNC(=N)N)NC(=O)c1ccccc1; CCO C(=O)[CH](CCCNC(N)=N)NC(=O)c1ccccc1; CCO C(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccccc1; [H ]/N=C(/N)\NCCC[C@@H](C(=O)OCC)NC(=O)c1cc ccc1 |
ethyl (2~{S})-2-benzamido-5-carbamimidamido-pentanoate |
| 28067 | I4R | 1 | C54 H63 N7 O11 | InChI=1S/C54H63N7O11/c55- 23-27-72-28-25-57-51(69)4 4-21-24-56-46(62)19-20-48 (64)61-26-6-22-54(35-61,3 3-37-7-2-1-3-8-37)53(71)6 0-45(52(70)58-34-42-10-5- 4-9-41(42)30-47(63)59-44) 29-36-11-13-38(14-12-36)3 9-15-17-40(18-16-39)43(31 -49(65)66)32-50(67)68/h1- 5,7-20,43-45H,6,21-35,55H 2,(H,56,62)(H,57,69)(H,58 ,70)(H,59,63)(H,60,71)(H, 65,66)(H,67,68)/b20-19+/t 44-,45-,54-/m0/s1; DLDNQYARUUXOBD-PFEQTSDMSA-N |
NCCOCCNC(=O)[CH]1CCNC(=O)C=CC(=O)[N]2CCC [C](C2)(Cc3ccccc3)C(=O)N[CH](Cc4ccc(cc4) c5ccc(cc5)C(CC(O)=O)CC(O)=O)C(=O)NCc6ccc cc6CC(=O)N1; c1ccc(cc1)CC23CCCN(C2)C(=O) C=CC(=O)NCCC(NC(=O)Cc4ccccc4CNC(=O)C(NC3 =O)Cc5ccc(cc5)c6ccc(cc6)C(CC(=O)O)CC(=O) O)C(=O)NCCOCCN; O=C(O)CC(CC(=O)O)c1ccc(c c1)c1ccc(cc1)CC1NC(=O)C2(CCCN(C2)C(=O)C= CC(=O)NCCC(NC(=O)Cc2ccccc2CNC1=O)C(=O)NC COCCN)Cc1ccccc1; NCCOCCNC(=O)[C@@H]1CCNC (=O)\C=C\C(=O)[N@@]2CCC[C@@](C2)(Cc3cccc c3)C(=O)N[C@@H](Cc4ccc(cc4)c5ccc(cc5)C(C C(O)=O)CC(O)=O)C(=O)NCc6ccccc6CC(=O)N1; c1ccc(cc1)C[C@@]23CCCN(C2)C(=O)/C=C/C(=O )NCC[C@H](NC(=O)Cc4ccccc4CNC(=O)[C@@H](N C3=O)Cc5ccc(cc5)c6ccc(cc6)C(CC(=O)O)CC(= O)O)C(=O)NCCOCCN |
3-(4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)pentanedioic acid |
| 28068 | I4S CHEMBL5179458 ZINC000032190994 |
1 | C5 H7 N3 O | InChI=1S/C5H7N3O/c1-3-5(9 )6-4(2)8-7-3/h1-2H3,(H,6, 8,9); WZMOVTWDPULYIG-UHFFFAOYSA-N |
CC1=NNC(=NC1=O)C; CC1=NC(=O)C(=NN1)C | 3,6-dimethyl-2~{H}-1,2,4-triazin-5-one |
| 28069 | I4U | 0 | C12 H19 N2 O9 P | InChI=1S/C12H19N2O9P/c1-6 (2)22-8-3-4-14(12(17)13-8 )11-10(16)9(15)7(23-11)5- 21-24(18,19)20/h3-4,6-7,9 -11,15-16H,5H2,1-2H3,(H2, 18,19,20)/t7-,9-,10-,11-/ m1/s1; ATIBKNZWTGFNRC-QCNRFFRDSA-N |
CC(C)OC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O )(O)=O)[CH](O)[CH]2O; CC(C)OC1=NC(=O)N(C =C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O) (O)O)O)O; CC(C)OC1=NC(=O)N(C=C1)[C@@H]2O [C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O; CC (C)OC1=NC(=O)N(C=C1)C2C(C(C(O2)COP(=O)(O )O)O)O |
4-isopropyl, uridine-5'-monophosphate |
| 28070 | I4V | 1 | C53 H61 N7 O11 | InChI=1S/C53H61N7O11/c54- 23-27-71-28-25-56-48(64)4 3-21-24-55-45(61)19-20-47 (63)60-26-6-22-53(34-60,3 2-37-7-2-1-3-8-37)52(70)5 9-44(49(65)57-33-41-10-5- 4-9-40(41)31-46(62)58-43) 30-36-13-17-39(18-14-36)3 8-15-11-35(12-16-38)29-42 (50(66)67)51(68)69/h1-5,7 -20,42-44H,6,21-34,54H2,( H,55,61)(H,56,64)(H,57,65 )(H,58,62)(H,59,70)(H,66, 67)(H,68,69)/b20-19+/t43- ,44-,53-/m0/s1; ZHNYUSCORILKFS-FCZRSVTRSA-N |
O=C(O)C(Cc1ccc(cc1)c1ccc(cc1)CC1NC(=O)C2 (CCCN(C2)C(=O)C=CC(=O)NCCC(NC(=O)Cc2cccc c2CNC1=O)C(=O)NCCOCCN)Cc1ccccc1)C(=O)O; NCCOCCNC(=O)[CH]1CCNC(=O)C=CC(=O)[N]2CCC [C](C2)(Cc3ccccc3)C(=O)N[CH](Cc4ccc(cc4) c5ccc(CC(C(O)=O)C(O)=O)cc5)C(=O)NCc6cccc c6CC(=O)N1; NCCOCCNC(=O)[C@@H]1CCNC(=O)\ C=C\C(=O)[N@@]2CCC[C@@](C2)(Cc3ccccc3)C( =O)N[C@@H](Cc4ccc(cc4)c5ccc(CC(C(O)=O)C( O)=O)cc5)C(=O)NCc6ccccc6CC(=O)N1; c1ccc( cc1)C[C@@]23CCCN(C2)C(=O)/C=C/C(=O)NCC[C @H](NC(=O)Cc4ccccc4CNC(=O)[C@@H](NC3=O)C c5ccc(cc5)c6ccc(cc6)CC(C(=O)O)C(=O)O)C(= O)NCCOCCN; c1ccc(cc1)CC23CCCN(C2)C(=O)C= CC(=O)NCCC(NC(=O)Cc4ccccc4CNC(=O)C(NC3=O )Cc5ccc(cc5)c6ccc(cc6)CC(C(=O)O)C(=O)O)C (=O)NCCOCCN |
[(4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)methyl]propanedioic acid |
| 28071 | I4X CHEMBL5439304 |
1 | C11 H11 N3 S | InChI=1S/C11H11N3S/c1-7(2 )8-3-4-9-10(5-8)15-11-13- 12-6-14(9)11/h3-7H,1-2H3; AIOAOVHICBFQFY-UHFFFAOYSA-N |
CC(C)c1ccc2c(c1)sc3n2cnn3; CC(C)c1ccc2n3 cnnc3sc2c1 |
6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole |
| 28072 | I4Y CHEMBL2059073 DB11185 ZINC000001690324 |
1 | C14 H12 O6 S | InChI=1S/C14H12O6S/c1-20- 12-8-11(15)10(7-13(12)21( 17,18)19)14(16)9-5-3-2-4- 6-9/h2-8,15H,1H3,(H,17,18 ,19); CXVGEDCSTKKODG-UHFFFAOYSA-N |
COc1cc(c(cc1S(=O)(=O)O)C(=O)c2ccccc2)O; COc1cc(O)c(cc1[S](O)(=O)=O)C(=O)c2ccccc2 |
Sulisobenzone; 2-methoxy-4-oxidanyl-5-(phenylcarbonyl)benzenesulfonic acid |
| 28073 | I4Z | 1 | C52 H57 N7 O9 | InChI=1S/C52H57N7O9/c53-2 5-29-68-30-27-55-49(65)43 -23-26-54-45(60)20-21-47( 62)59-28-6-24-52(35-59,33 -38-7-2-1-3-8-38)51(67)58 -44(50(66)56-34-42-10-5-4 -9-41(42)32-46(61)57-43)3 1-37-13-18-40(19-14-37)39 -16-11-36(12-17-39)15-22- 48(63)64/h1-5,7-14,16-21, 43-44H,6,23-35,53H2,(H,54 ,60)(H,55,65)(H,56,66)(H, 57,61)(H,58,67)(H,63,64)/ b21-20+/t43-,44-,52-/m0/s 1; JPXDHNYONXIRAH-LTWPGIEKSA-N |
O=C(O)C#Cc1ccc(cc1)c1ccc(cc1)CC1NC(=O)C2 (CCCN(C2)C(=O)C=CC(=O)NCCC(NC(=O)Cc2cccc c2CNC1=O)C(=O)NCCOCCN)Cc1ccccc1; NCCOCCN C(=O)[C@@H]1CCNC(=O)\C=C\C(=O)[N@@]2CCC[ C@@](C2)(Cc3ccccc3)C(=O)N[C@@H](Cc4ccc(c c4)c5ccc(cc5)C#CC(O)=O)C(=O)NCc6ccccc6CC (=O)N1; c1ccc(cc1)C[C@@]23CCCN(C2)C(=O)/ C=C/C(=O)NCC[C@H](NC(=O)Cc4ccccc4CNC(=O) [C@@H](NC3=O)Cc5ccc(cc5)c6ccc(cc6)C#CC(= O)O)C(=O)NCCOCCN; c1ccc(cc1)CC23CCCN(C2) C(=O)C=CC(=O)NCCC(NC(=O)Cc4ccccc4CNC(=O) C(NC3=O)Cc5ccc(cc5)c6ccc(cc6)C#CC(=O)O)C (=O)NCCOCCN; NCCOCCNC(=O)[CH]1CCNC(=O)C= CC(=O)[N]2CCC[C](C2)(Cc3ccccc3)C(=O)N[CH ](Cc4ccc(cc4)c5ccc(cc5)C#CC(O)=O)C(=O)NC c6ccccc6CC(=O)N1 |
3-(4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)prop-2-ynoic acid |
| 28074 | I50 CHEMBL401842 DB07946 ZINC000034241908 |
1 | C19 H21 Cl F3 N5 O2 | InChI=1S/C19H21ClF3N5O2/c 20-14-6-7-15(27-11-19(22, 23)12-4-2-1-3-5-12)17(21) 13(14)10-16(29)26-8-9-30- 28-18(24)25/h1-7,27H,8-11 H2,(H,26,29)(H4,24,25,28); DZEJHPMTDNDECN-UHFFFAOYSA-N |
[H]/N=C(/N)\NOCCNC(=O)Cc1c(ccc(c1F)NCC(c 2ccccc2)(F)F)Cl; [H]N=C(N)NOCCNC(=O)Cc1c (ccc(c1F)NCC(c2ccccc2)(F)F)Cl; NC(=N)NOC CNC(=O)Cc1c(F)c(NCC(F)(F)c2ccccc2)ccc1Cl ; Clc1ccc(c(F)c1CC(=O)NCCONC(=[N@H])N)NC C(F)(F)c2ccccc2 |
N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide |
| 28075 | I51 ZINC000095921054 |
2 | C9 H12 N2 O4 | InChI=1S/C9H12N2O4/c1-5-7 (2-6(3-12)4-13)10-9(15)11 -8(5)14/h2,12-13H,3-4H2,1 H3,(H2,10,11,14,15); IYYCMOUEXPXAQM-UHFFFAOYSA-N |
O=C1NC(\C=C(/CO)CO)=C(C(=O)N1)C; CC1=C(N C(=O)NC1=O)C=C(CO)CO |
6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-5-methylpyrimidine-2,4(1H,3H)-dione |
| 28076 | I52 CHEMBL1233506 DB01630 ZINC000053683177 |
1 | C29 H42 N4 O6 S | InChI=1S/C29H42N4O6S/c1-4 -5-6-7-23-8-10-24(11-9-23 )28(34)30-25-12-14-26(15- 13-25)40(37,38)33(27(22(2 )3)29(35)31-36)17-16-32-1 8-20-39-21-19-32/h8-15,22 ,27,36H,4-7,16-21H2,1-3H3 ,(H,30,34)(H,31,35)/t27-/ m1/s1; YJNCFXPJICILOK-HHHXNRCGSA-N |
CCCCCc1ccc(cc1)C(=O)Nc2ccc(cc2)[S](=O)(= O)N(CCN3CCOCC3)[C@H](C(C)C)C(=O)NO; CCCC Cc1ccc(cc1)C(=O)Nc2ccc(cc2)[S](=O)(=O)N( CCN3CCOCC3)[CH](C(C)C)C(=O)NO; O=C(c1ccc (cc1)CCCCC)Nc2ccc(cc2)S(=O)(=O)N(CCN3CCO CC3)C(C(=O)NO)C(C)C; CCCCCc1ccc(cc1)C(=O )Nc2ccc(cc2)S(=O)(=O)N(CCN3CCOCC3)[C@H]( C(C)C)C(=O)NO; CCCCCc1ccc(cc1)C(=O)Nc2cc c(cc2)S(=O)(=O)N(CCN3CCOCC3)C(C(C)C)C(=O )NO |
N-{4-[(1-HYDROXYCARBAMOYL-2-METHYL-PROPYL)-(2-MORPHOLIN-4-YL-ETHYL)-SULFAMOYL]-4-PENTYL-BENZAMIDE; SC-74020 |
| 28077 | I53 CHEMBL587208 ZINC000001549757 |
1 | C21 H23 Cl2 N5 O | InChI=1S/C21H23Cl2N5O/c22 -14-10-17(23)16-12-15(28( 8-9-29)20(16)11-14)13-24- 6-3-7-25-21-26-18-4-1-2-5 -19(18)27-21/h1-2,4-5,10- 12,24,29H,3,6-9,13H2,(H2, 25,26,27); JCEOIIIPEPYSSD-UHFFFAOYSA-N |
OCCn1c(CNCCCNc2[nH]c3ccccc3n2)cc4c(Cl)cc (Cl)cc14; c1ccc2c(c1)[nH]c(n2)NCCCNCc3cc 4c(n3CCO)cc(cc4Cl)Cl |
2-[2-[[3-(1~{H}-benzimidazol-2-ylamino)propylamino]methyl]-4,6-bis(chloranyl)indol-1-yl]ethanol |
| 28078 | I54 | 1 | C21 H30 Cl N3 O8 S | InChI=1S/C21H30ClN3O8S/c1 -12(2)9-16(25-21(29)33-11 -14-5-3-4-6-15(14)22)19(2 7)24-17(20(28)34(30,31)32 )10-13-7-8-23-18(13)26/h3 -6,12-13,16-17,20,28H,7-1 1H2,1-2H3,(H,23,26)(H,24, 27)(H,25,29)(H,30,31,32)/ t13-,16-,17-,20?/m0/s1; VHSJYWSZMIFGBF-GSVKDTAISA-N |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O) O)NC(=O)OCc2ccccc2Cl; CC(C)C[C@@H](C(=O) N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O )O)NC(=O)OCc2ccccc2Cl; CC(C)C[C@H](NC(=O )OCc1ccccc1Cl)C(=O)N[C@@H](C[C@@H]2CCNC2 =O)[C@@H](O)[S](O)(=O)=O; CC(C)C[CH](NC( =O)OCc1ccccc1Cl)C(=O)N[CH](C[CH]2CCNC2=O )[CH](O)[S](O)(=O)=O; CC(C)CC(NC(=O)OCc1 ccccc1Cl)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O )O |
(1S,2S)-2-[(N-{[(2-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 28079 | I55 | 75 | C15 H25 N7 O8 | InChI=1S/C15H25N7O8/c16-1 -6(25)19-9-10(26)11(30-14 (17)28)5(3-23)29-13(9)22- 15-20-7-4(24)2-18-12(27)8 (7)21-15/h4-5,7-11,13,23- 24,26H,1-3,16H2,(H2,17,28 )(H,18,27)(H,19,25)(H2,20 ,21,22)/t4-,5-,7-,8+,9-,1 0+,11+,13-/m1/s1; CSLHSYMCGVEZTI-JJYCVBLVSA-N |
NCC(=O)N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C @@H](CO)O[C@H]1N=C2N[C@@H]3[C@H](O)CNC(= O)[C@H]3N2; C1C(C2C(C(=O)N1)NC(=NC3C(C(C (C(O3)CO)OC(=O)N)O)NC(=O)CN)N2)O; C1[C@H ]([C@@H]2[C@@H](C(=O)N1)N/C(=N/[C@H]3[C@ @H]([C@@H]([C@H]([C@H](O3)CO)OC(=O)N)O)N C(=O)CN)/N2)O; NCC(=O)N[CH]1[CH](O)[CH]( OC(N)=O)[CH](CO)O[CH]1N=C2N[CH]3[CH](O)C NC(=O)[CH]3N2 |
[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(~{E})-[(3~{a}~{S},7~{R},7~{a}~{S})-7-oxidanyl-4-oxidanylidene-3,3~{a},5,6,7,7~{a}-hexahydro-1~{H}-imidazo[4,5-c]pyridin-2-ylidene]amino]-5-(2-azanylethanoylamino)-2-(hydroxymethyl)-4-oxidanyl-oxan-3-yl] carbamate |
| 28080 | I56 | 1 | C51 H59 N7 O9 | InChI=1S/C51H59N7O9/c1-34 -28-39(49(64)65)16-17-41( 34)37-14-12-35(13-15-37)2 9-43-48(63)55-32-40-11-6- 5-10-38(40)30-45(60)56-42 (47(62)54-24-27-67-26-22- 52)20-23-53-44(59)18-19-4 6(61)58-25-7-21-51(33-58, 50(66)57-43)31-36-8-3-2-4 -9-36/h2-6,8-19,28,42-43H ,7,20-27,29-33,52H2,1H3,( H,53,59)(H,54,62)(H,55,63 )(H,56,60)(H,57,66)(H,64, 65)/b19-18+/t42-,43-,51-/ m0/s1; FBBIPPXVNOOIKI-VIWVIYCGSA-N |
Cc1cc(ccc1c2ccc(cc2)C[C@H]3C(=O)NCc4cccc c4CC(=O)N[C@@H](CCNC(=O)/C=C/C(=O)N5CCC[ C@](C5)(C(=O)N3)Cc6ccccc6)C(=O)NCCOCCN)C (=O)O; Cc1cc(ccc1c2ccc(cc2)CC3C(=O)NCc4c cccc4CC(=O)NC(CCNC(=O)C=CC(=O)N5CCCC(C5) (C(=O)N3)Cc6ccccc6)C(=O)NCCOCCN)C(=O)O; O=C(O)c1ccc(c(C)c1)c1ccc(cc1)CC1NC(=O)C2 (CCCN(C2)C(=O)C=CC(=O)NCCC(NC(=O)Cc2cccc c2CNC1=O)C(=O)NCCOCCN)Cc1ccccc1; Cc1cc(c cc1c2ccc(C[CH]3NC(=O)[C]4(CCC[N](C4)C(=O )C=CC(=O)NCC[CH](NC(=O)Cc5ccccc5CNC3=O)C (=O)NCCOCCN)Cc6ccccc6)cc2)C(O)=O; Cc1cc( ccc1c2ccc(C[C@@H]3NC(=O)[C@@]4(CCC[N@](C 4)C(=O)/C=C/C(=O)NCC[C@H](NC(=O)Cc5ccccc 5CNC3=O)C(=O)NCCOCCN)Cc6ccccc6)cc2)C(O)= O |
4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}-2-methyl[1,1'-biphenyl]-4-carboxylic acid |
| 28081 | I57 CHEMBL4173228 |
1 | C21 H26 N4 O7 | InChI=1S/C21H26N4O7/c1-11 (2)20(29)22-17-14(25-9-13 (23-24-25)12-6-4-3-5-7-12 )8-16(21(30)31)32-19(17)1 8(28)15(27)10-26/h3-9,11, 14-15,17-19,26-28H,10H2,1 -2H3,(H,22,29)(H,30,31)/t 14-,15+,17+,18+,19+/m0/s1; OGNVQLDIPUXYDH-ZPKKHLQPSA-N |
CC(C)C(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H ]([C@@H](CO)O)O)C(=O)O)n2cc(nn2)c3ccccc3 ; CC(C)C(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O) O)n2cc(nn2)c3ccccc3; CC(C)C(=O)N[CH]1[CH ](OC(=C[CH]1n2cc(nn2)c3ccccc3)C(O)=O)[CH ](O)[CH](O)CO; CC(C)C(=O)N[C@H]1[C@@H](O C(=C[C@@H]1n2cc(nn2)c3ccccc3)C(O)=O)[C@H ](O)[C@H](O)CO |
2,6-anhydro-3,4,5-trideoxy-5-[(2-methylpropanoyl)amino]-4-(4-phenyl-1H-1,2,3-triazol-1-yl)-D-glycero-D-galacto-non-2-en onic acid; (2~{R},3~{R},4~{S})-3-(2-methylpropanoylamino)-4-(4-phenyl-1,2,3-triazol-1-yl)-2-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)pro pyl]-3,4-dihydro-2~{H}-pyran-6-carboxylic acid |
| 28082 | I58 ZINC000005830821 |
2 | C8 H16 F N3 O2 | InChI=1S/C8H16FN3O2/c1-5( 10)12-3-2-6(9)4-7(11)8(13 )14/h6-7H,2-4,11H2,1H3,(H 2,10,12)(H,13,14)/t6-,7+/ m1/s1; LTCJJIZTKXNFGK-RQJHMYQMSA-N |
CC(=N)NCC[C@@H](F)C[C@H](N)C(O)=O; [H]N= C(C)NCCC(CC(C(=O)O)N)F; FC(CCNC(=[N@H])C )CC(N)C(=O)O; CC(=N)NCC[CH](F)C[CH](N)C( O)=O; [H]/N=C(/C)\NCC[C@H](C[C@@H](C(=O) O)N)F |
4R-FLUORO-N6-ETHANIMIDOYL-L-LYSINE |
| 28083 | I59 DB03217 ZINC000002047566 |
1 | C11 H11 O4 P | InChI=1S/C11H11O4P/c12-11 (16(13,14)15)10-7-3-5-8-4 -1-2-6-9(8)10/h1-7,11-12H ,(H2,13,14,15)/t11-/m0/s1; AXIBZLYWMBUYRV-NSHDSACASA-N |
O=P(O)(O)C(O)c2cccc1ccccc12; O[C@H](c1cc cc2ccccc12)[P](O)(O)=O; c1ccc2c(c1)cccc2 [C@@H](O)P(=O)(O)O; O[CH](c1cccc2ccccc12 )[P](O)(O)=O; c1ccc2c(c1)cccc2C(O)P(=O)( O)O |
HYDROXY(1-NAPHTHYL)METHYLPHOSPHONIC ACID; DPI59 |
| 28084 | I5A ZINC000058633354 |
6 | C9 H12 I N3 O4 | InChI=1S/C9H12IN3O4/c10-3 -4-6(14)7(15)8(17-4)13-2- 1-5(11)12-9(13)16/h1-2,4, 6-8,14-15H,3H2,(H2,11,12, 16)/t4-,6-,7-,8-/m1/s1; ZFSSJWRSRMQVTI-XVFCMESISA-N |
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@ H](O2)CI)O)O; O=C1N=C(N)C=CN1C2OC(C(O)C2 O)CI; C1=CN(C(=O)N=C1N)C2C(C(C(O2)CI)O)O ; NC1=NC(=O)N(C=C1)[CH]2O[CH](CI)[CH](O) [CH]2O; NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](C I)[C@@H](O)[C@H]2O |
5'-deoxy-5'-iodocytidine |
| 28085 | I5B CHEMBL5081397 |
4 | C19 H21 N5 O2 | InChI=1S/C19H21N5O2/c1-23 -7-9-24(10-8-23)19(25)18- 15-12-17(26-2)14(11-16(15 )21-22-18)13-3-5-20-6-4-1 3/h3-6,11-12H,7-10H2,1-2H 3,(H,21,22); IOMWELPPYPWWGO-UHFFFAOYSA-N |
CN1CCN(CC1)C(=O)c2c3cc(c(cc3[nH]n2)c4ccn cc4)OC; COc1cc2c([nH]nc2C(=O)N3CCN(C)CC3 )cc1c4ccncc4 |
(5-methoxy-6-pyridin-4-yl-1~{H}-indazol-3-yl)-(4-methylpiperazin-1-yl)methanone |
| 28086 | I5C | 0 | C9 H13 I N3 O7 P | InChI=1/C9H13IN3O7P/c10-4 -2-13(9(15)12-8(4)11)7-1- 5(14)6(20-7)3-19-21(16,17 )18/h2,5-7,14H,1,3H2,(H2, 11,12,15)(H2,16,17,18)/t5 -,6+,7+/m0/s1/f/h16-17H,1 1H2; JYCZFDPCUJKMMG-PSXLHVPUDA |
C1C(C(OC1N2C=C(C(=NC2=O)N)I)COP(=O)(O)O) O; NC1=NC(=O)N(C=C1I)[C@H]2C[C@H](O)[C@@ H](CO[P](O)(O)=O)O2; IC=1C(=NC(=O)N(C=1) C2OC(C(O)C2)COP(=O)(O)O)N; NC1=NC(=O)N(C =C1I)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2; C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N) I)COP(=O)(O)O)O |
5-IODO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE |
| 28087 | I5D CHEMBL4202825 ZINC000034641324 |
2 | C19 H17 N5 O2 S | InChI=1S/C19H17N5O2S/c20- 7-14-17(12-3-5-13(6-4-12) 26-9-11-1-2-11)15(8-21)19 (24-18(14)23)27-10-16(22) 25/h3-6,11H,1-2,9-10H2,(H 2,22,25)(H2,23,24); ZTYHZMAZUWOXNC-UHFFFAOYSA-N |
NC(=O)CSc1nc(N)c(C#N)c(c2ccc(OCC3CC3)cc2 )c1C#N; c1cc(ccc1c2c(c(nc(c2C#N)SCC(=O)N )N)C#N)OCC3CC3 |
2-[6-azanyl-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl]sulfanylethanamide |
| 28088 | I5E | 1 | C52 H63 N7 O9 | InChI=1S/C52H63N7O9/c53-2 5-29-68-30-27-55-49(65)43 -23-26-54-45(60)20-21-47( 62)59-28-6-24-52(35-59,33 -38-7-2-1-3-8-38)51(67)58 -44(50(66)56-34-42-10-5-4 -9-41(42)32-46(61)57-43)3 1-37-13-18-40(19-14-37)39 -16-11-36(12-17-39)15-22- 48(63)64/h1-5,7-14,16-19, 43-44H,6,15,20-35,53H2,(H ,54,60)(H,55,65)(H,56,66) (H,57,61)(H,58,67)(H,63,6 4)/t43-,44-,52-/m0/s1; RBJUTCZBSRWOIA-UZDXTUGZSA-N |
O=C(O)CCc1ccc(cc1)c1ccc(cc1)CC1NC(=O)C2( CCCN(C2)C(=O)CCC(=O)NCCC(NC(=O)Cc2ccccc2 CNC1=O)C(=O)NCCOCCN)Cc1ccccc1; NCCOCCNC( =O)[C@@H]1CCNC(=O)CCC(=O)[N@@]2CCC[C@@]( C2)(Cc3ccccc3)C(=O)N[C@@H](Cc4ccc(cc4)c5 ccc(CCC(O)=O)cc5)C(=O)NCc6ccccc6CC(=O)N1 ; c1ccc(cc1)C[C@@]23CCCN(C2)C(=O)CCC(=O) NCC[C@H](NC(=O)Cc4ccccc4CNC(=O)[C@@H](NC 3=O)Cc5ccc(cc5)c6ccc(cc6)CCC(=O)O)C(=O)N CCOCCN; NCCOCCNC(=O)[CH]1CCNC(=O)CCC(=O) [N]2CCC[C](C2)(Cc3ccccc3)C(=O)N[CH](Cc4c cc(cc4)c5ccc(CCC(O)=O)cc5)C(=O)NCc6ccccc 6CC(=O)N1; c1ccc(cc1)CC23CCCN(C2)C(=O)CC C(=O)NCCC(NC(=O)Cc4ccccc4CNC(=O)C(NC3=O) Cc5ccc(cc5)c6ccc(cc6)CCC(=O)O)C(=O)NCCOC CN |
3-(4'-{[(4S,7S,11R,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,13,14,15,16,17,18,19,20,21,22-icosahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)propanoic acid |
| 28089 | I5F CHEMBL5406267 ZINC000026443978 |
2 | C8 H5 N3 O S | InChI=1S/C8H5N3OS/c12-5-1 -2-6-7(3-5)13-8-10-9-4-11 (6)8/h1-4,12H; IWIXTZQBCXYDRG-UHFFFAOYSA-N |
Oc1ccc2n3cnnc3sc2c1; c1cc2c(cc1O)sc3n2cn n3 |
[1,2,4]triazolo[3,4-b][1,3]benzothiazol-6-ol |
| 28090 | I5G | 2 | C23 H20 Cl2 N4 O3 | InChI=1S/C23H20Cl2N4O3/c1 -32-20-9-16-12(4-5-27-22( 16)25)6-17(20)23(31)29-21 (19-8-15(30)11-28-19)13-2 -3-14(10-26)18(24)7-13/h2 -7,9,15,19,21,28,30H,8,11 H2,1H3,(H,29,31)/t15-,19+ ,21-/m0/s1; UUZDBTHUOQZIJF-DLVCFXQMSA-N |
COc1cc2c(ccnc2Cl)cc1C(=O)NC(c3ccc(c(c3)C l)C#N)C4CC(CN4)O; COc1cc2c(Cl)nccc2cc1C( =O)N[CH]([CH]3C[CH](O)CN3)c4ccc(C#N)c(Cl )c4; COc1cc2c(Cl)nccc2cc1C(=O)N[C@H]([C@ H]3C[C@H](O)CN3)c4ccc(C#N)c(Cl)c4; COc1c c2c(ccnc2Cl)cc1C(=O)N[C@@H](c3ccc(c(c3)C l)C#N)[C@H]4C[C@@H](CN4)O |
1-chloranyl-~{N}-[(~{S})-(3-chloranyl-4-cyano-phenyl)-[(2~{R},4~{S})-4-oxidanylpyrrolidin-2-yl]methyl]-7-methoxy-isoquinoline-6-carboxamide |
| 28091 | I5H CHEMBL1958130 ZINC000001682922 |
1 | C12 H11 N3 O2 | InChI=1S/C12H11N3O2/c16-1 1-10(14-12(17)15-11)5-7-6 -13-9-4-2-1-3-8(7)9/h1-4, 6,10,13H,5H2,(H2,14,15,16 ,17)/t10-/m0/s1; RUUREKIGAKIKIL-JTQLQIEISA-N |
c1ccc2c(c1)c(c[nH]2)C[C@H]3C(=O)NC(=O)N3 ; O=C1NC(=O)C(N1)Cc2cnc3ccccc23; c1ccc2c (c1)c(c[nH]2)CC3C(=O)NC(=O)N3; O=C1N[CH] (Cc2c[nH]c3ccccc23)C(=O)N1; O=C1N[C@@H]( Cc2c[nH]c3ccccc23)C(=O)N1 |
(5S)-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione |
| 28092 | I5I CHEMBL1256146 ZINC000000025670 |
6 | C12 H9 N3 O S | InChI=1S/C12H9N3OS/c17-7- 15-9-1-2-10-8(5-9)6-11(16 -10)12-13-3-4-14-12/h1-2, 5-6H,3-4H2,(H,13,14); RUDBUHTXVGVWTA-UHFFFAOYSA-N |
c1cc2c(cc1N=C=S)cc(o2)C3=NCCN3; S=C=N\c3 cc1c(oc(c1)C2=NCCN2)cc3; S=C=Nc1ccc2oc(c c2c1)C3=NCCN3 |
2-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole; 2-(imidazolin-2-yl)-5-isothiocyanatobenzofuran |
| 28093 | I5J | 1 | C44 H55 N7 O7 | InChI=1S/C44H55N7O7/c1-31 -9-7-12-33(25-31)26-37-42 (56)48-29-35-14-6-5-13-34 (35)27-39(53)49-36(41(55) 47-21-24-58-23-19-45)17-2 0-46-38(52)15-16-40(54)51 -22-8-18-44(30-51,43(57)5 0-37)28-32-10-3-2-4-11-32 /h2-7,9-16,25,36-37H,8,17 -24,26-30,45H2,1H3,(H,46, 52)(H,47,55)(H,48,56)(H,4 9,53)(H,50,57)/b16-15+/t3 6-,37-,44-/m0/s1; NBKOHEQKNLWGFV-UOUKTGDDSA-N |
Cc1cccc(C[CH]2NC(=O)[C]3(CCC[N](C3)C(=O) C=CC(=O)NCC[CH](NC(=O)Cc4ccccc4CNC2=O)C( =O)NCCOCCN)Cc5ccccc5)c1; Cc1cccc(C[C@@H] 2NC(=O)[C@@]3(CCC[N@](C3)C(=O)\C=C\C(=O) NCC[C@H](NC(=O)Cc4ccccc4CNC2=O)C(=O)NCCO CCN)Cc5ccccc5)c1; Cc1cccc(c1)CC1NC(=O)C2 (CCCN(C2)C(=O)C=CC(=O)NCCC(NC(=O)Cc2cccc c2CNC1=O)C(=O)NCCOCCN)Cc1ccccc1; Cc1cccc (c1)C[C@H]2C(=O)NCc3ccccc3CC(=O)N[C@@H]( CCNC(=O)/C=C/C(=O)N4CCC[C@](C4)(C(=O)N2) Cc5ccccc5)C(=O)NCCOCCN; Cc1cccc(c1)CC2C( =O)NCc3ccccc3CC(=O)NC(CCNC(=O)C=CC(=O)N4 CCCC(C4)(C(=O)N2)Cc5ccccc5)C(=O)NCCOCCN |
(4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[(3-methylphenyl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide |
| 28094 | I5K CHEMBL5437886 |
2 | C16 H18 N2 O | InChI=1S/C16H18N2O/c1-10- 15-13(7-2-3-8-14(15)19)16 (18-10)11-5-4-6-12(17)9-1 1/h4-6,9,18H,2-3,7-8,17H2 ,1H3; FRCOUOQCUILHQF-UHFFFAOYSA-N |
Cc1[nH]c(c2CCCCC(=O)c12)c3cccc(N)c3; Cc1 c2c(c([nH]1)c3cccc(c3)N)CCCCC2=O |
1-(3-aminophenyl)-3-methyl-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-4-one |
| 28095 | I5L | 1 | C18 H14 O3 | InChI=1S/C18H14O3/c1-12(1 1-19)4-2-5-13-6-3-7-15-16 -10-14(20)8-9-17(16)21-18 (13)15/h2-11,20H,1H3/b5-2 -,12-4-; FWMQKXGLKVAFDC-FYOBGJLRSA-N |
CC(=CC=Cc1cccc2c1oc3c2cc(cc3)O)C=O; CC(\ C=O)=C\C=C/c1cccc2c1oc3ccc(O)cc23; CC(C= O)=CC=Cc1cccc2c1oc3ccc(O)cc23; C/C(=C/C= C\c1cccc2c1oc3c2cc(cc3)O)/C=O |
(2~{Z},4~{Z})-2-methyl-5-(8-oxidanyldibenzofuran-4-yl)penta-2,4-dienal |
| 28096 | I5M | 5 | C27 H44 N9 O11 P S2 | InChI=1S/C27H44N9O11PS2/c 1-27(2,12-46-48(42)43)22( 40)25(41)31-7-5-18(37)30- 8-9-49-17(15-4-3-6-29-15) 11-50(44,45)35-10-16-20(3 8)21(39)26(47-16)36-14-34 -19-23(28)32-13-33-24(19) 36/h13-17,20-22,26,29,35, 38-40H,3-12H2,1-2H3,(H,30 ,37)(H,31,41)(H2,28,32,33 )/t15-,16+,17+,20+,21+,22 -,26+/m0/s1; UUZQPBPCNSKBOR-LCZLERPASA-N |
CC(C)(CO[P](=O)=O)[C@@H](O)C(=O)NCCC(=O) NCCS[C@H](C[S](=O)(=O)NC[C@H]1O[C@H]([C@ H](O)[C@@H]1O)n2cnc3c(N)ncnc23)[C@@H]4CC CN4; O=P(=O)OCC(C)(C)C(O)C(=O)NCCC(=O)NC CSC(CS(=O)(=O)NCC1OC(n2cnc3c(N)ncnc32)C( O)C1O)C1CCCN1; CC(C)(COP(=O)=O)C(C(=O)NC CC(=O)NCCSC(CS(=O)(=O)NCC1C(C(C(O1)n2cnc 3c2ncnc3N)O)O)C4CCCN4)O; CC(C)(COP(=O)=O )[C@H](C(=O)NCCC(=O)NCCS[C@H](CS(=O)(=O) NC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2n cnc3N)O)O)[C@@H]4CCCN4)O; CC(C)(CO[P](=O )=O)[CH](O)C(=O)NCCC(=O)NCCS[CH](C[S](=O )(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c( N)ncnc23)[CH]4CCCN4 |
5'-deoxy-5'-({(2S)-2-({2-[(N-{(2R)-4-[(dioxo-lambda~5~-phosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-2-[(2S)-pyrrolidin-2-yl]ethanesulfonyl}amino)adenosine |
| 28097 | I5N CHEMBL5091113 |
4 | C22 H26 F N5 | InChI=1S/C22H26FN5/c1-12- 7-15(8-13(2)25-12)17-10-2 1-18(9-16(17)14-3-4-14)22 (28-27-21)26-20-5-6-24-11 -19(20)23/h7-10,14,19-20, 24H,3-6,11H2,1-2H3,(H2,26 ,27,28)/t19-,20-/m1/s1; JUSJRQVEHUHMRQ-WOJBJXKFSA-N |
Cc1cc(cc(C)n1)c2cc3[nH]nc(N[CH]4CCNC[CH] 4F)c3cc2C5CC5; Cc1cc(cc(n1)C)c2cc3c(cc2C 4CC4)c(n[nH]3)NC5CCNCC5F; Cc1cc(cc(n1)C) c2cc3c(cc2C4CC4)c(n[nH]3)N[C@@H]5CCNC[C@ H]5F; Cc1cc(cc(C)n1)c2cc3[nH]nc(N[C@@H]4 CCNC[C@H]4F)c3cc2C5CC5 |
5-cyclopropyl-6-(2,6-dimethylpyridin-4-yl)-~{N}-[(3~{R},4~{R})-3-fluoranylpiperidin-4-yl]-1~{H}-indazol-3-amine |
| 28098 | I5O | 2 | C25 H24 B F2 N4 O2 | InChI=1S/C25H24BF2N4O2/c1 -16-13-18(3)30-24(16)23(2 5-17(2)14-19(4)31(25)26(3 0,27)28)21-9-11-29(12-10- 21)15-20-5-7-22(8-6-20)32 (33)34/h5-14H,15H2,1-4H3/ q+1; SSXQFDMKTYXSAZ-UHFFFAOYSA-N |
[B-]1(n2c(cc(c2C(=C3[N+]1=C(C=C3C)C)c4cc [n+](cc4)Cc5ccc(cc5)N(=O)=O)C)C)(F)F; Cc 1cc(C)c2n1[B-](F)(F)[N+]3=C(C)C=C(C)C3=C 2c4cc[n+](Cc5ccc(cc5)[N](=O)=O)cc4 |
2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-8-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaene |
| 28099 | I5P DB03344 ZINC000253803467 |
2 | C6 H17 O21 P5 | InChI=1S/C6H17O21P5/c7-1- 2(23-28(8,9)10)4(25-30(14 ,15)16)6(27-32(20,21)22)5 (26-31(17,18)19)3(1)24-29 (11,12)13/h1-7H,(H2,8,9,1 0)(H2,11,12,13)(H2,14,15, 16)(H2,17,18,19)(H2,20,21 ,22)/t1-,2-,3-,4+,5+,6+/m 0/s1; CTPQAXVNYGZUAJ-ADOSBGCESA-N |
O[C@H]1[C@H](O[P](O)(O)=O)[C@@H](O[P](O) (O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)( O)=O)[C@H]1O[P](O)(O)=O; C1([C@@H]([C@H] (C([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP (=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O; O=P(OC 1C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C(OP(=O)( O)O)C1OP(=O)(O)O)(O)O; C1(C(C(C(C(C1OP(= O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O) OP(=O)(O)O)O; O[CH]1[CH](O[P](O)(O)=O)[C H](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O [P](O)(O)=O)[CH]1O[P](O)(O)=O |
INOSITOL-(1,3,4,5,6)-PENTAKISPHOSPHATE |
| 28100 | I5Q ZINC000001609005 |
1 | C4 H10 O2 | InChI=1S/C4H10O2/c1-2-4(6 )3-5/h4-6H,2-3H2,1H3/t4-/ m0/s1; BMRWNKZVCUKKSR-BYPYZUCNSA-N |
CC[C@H](O)CO; CC[CH](O)CO; CCC(O)CO; CCC (CO)O; CC[C@@H](CO)O |
(2S)-butane-1,2-diol |
| 28101 | I5R CHEMBL3969394 ZINC000095920898 |
4 | C16 H14 N4 O | InChI=1S/C16H14N4O/c21-16 -14(19-13-6-3-7-17-15(13) 20-16)8-10-9-18-12-5-2-1- 4-11(10)12/h1-7,9,14,18-1 9H,8H2,(H,17,20,21)/t14-/ m1/s1; DNASGFXXJPEUMJ-CQSZACIVSA-N |
O=C1Nc2ncccc2N[CH]1Cc3c[nH]c4ccccc34; O= C2Nc1ncccc1NC2Cc4c3ccccc3nc4; c1ccc2c(c1 )c(c[nH]2)C[C@@H]3C(=O)Nc4c(cccn4)N3; O= C1Nc2ncccc2N[C@@H]1Cc3c[nH]c4ccccc34; c1 ccc2c(c1)c(c[nH]2)CC3C(=O)Nc4c(cccn4)N3 |
(2R)-2-(1H-indol-3-ylmethyl)-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one |
| 28102 | I5S CHEMBL227381 DB07947 ZINC000003986659 |
3 | C20 H22 Cl N3 O3 S | InChI=1S/C20H22ClN3O3S/c2 1-18-6-4-16(5-7-18)15-27- 13-12-22-10-11-24-28(25,2 6)20-3-1-2-17-14-23-9-8-1 9(17)20/h1-9,14,22,24H,10 -13,15H2; AUHWQSZMVMMRLM-UHFFFAOYSA-N |
Clc1ccc(COCCNCCN[S](=O)(=O)c2cccc3cnccc2 3)cc1; c1cc2cnccc2c(c1)S(=O)(=O)NCCNCCOC c3ccc(cc3)Cl; Clc1ccc(cc1)COCCNCCNS(=O)( =O)c2cccc3c2ccnc3 |
ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO)ETHYL)AMIDE |
| 28103 | I5T CHEMBL496189 ZINC000040952819 |
1 | C23 H24 N2 O3 | InChI=1S/C23H24N2O3/c26-2 0-15-23(28-21-9-5-4-8-17( 20)21)10-12-25(13-11-23)2 2(27)24-19-14-18(19)16-6- 2-1-3-7-16/h1-9,18-19H,10 -15H2,(H,24,27)/t18-,19+/ m1/s1; SWEAYHBSAXRXDZ-MOPGFXCFSA-N |
c1ccc(cc1)[C@H]2C[C@@H]2NC(=O)N3CCC4(CC3 )CC(=O)c5ccccc5O4; O=C1CC2(CCN(CC2)C(=O) N[CH]3C[CH]3c4ccccc4)Oc5ccccc15; O=C1CC2 (CCN(CC2)C(=O)N[C@H]3C[C@@H]3c4ccccc4)Oc 5ccccc15; c1ccc(cc1)C2CC2NC(=O)N3CCC4(CC 3)CC(=O)c5ccccc5O4 |
4-oxidanylidene-N-[(1S,2R)-2-phenylcyclopropyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxamide |
| 28104 | I5U CHEMBL3325609 ZINC000098209016 |
6 | C27 H29 N5 O2 S2 | InChI=1S/C27H29N5O2S2/c28 -15-23(34-17-20-6-2-8-22( 14-20)32-27(30)25-10-4-12 -36-25)18-33-16-19-5-1-7- 21(13-19)31-26(29)24-9-3- 11-35-24/h1-14,23H,15-18, 28H2,(H2,29,31)(H2,30,32) /t23-/m1/s1; KEUPBLDQGUHFOB-HSZRJFAPSA-N |
NC[C@H](COCc1cccc(NC(=N)c2sccc2)c1)OCc3c ccc(c3)N=C(N)c4sccc4; NC[CH](COCc1cccc(N C(=N)c2sccc2)c1)OCc3cccc(c3)N=C(N)c4sccc 4; N(/c1cc(ccc1)COC(CN)COCc3cccc(NC(=[N@ H])c2sccc2)c3)=C(\N)c4sccc4; [H]/N=C(\c1 cccs1)/Nc2cccc(c2)COC[C@@H](CN)OCc3cccc( c3)/N=C(\c4cccs4)/N; c1cc(cc(c1)NC(=N)c2 cccs2)COCC(CN)OCc3cccc(c3)N=C(c4cccs4)N |
N',N'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediylbenzene-3,1-diyl)}dithiophene-2-carboximidamide |
| 28105 | I5W | 2 | C22 H18 O3 | InChI=1S/C22H18O3/c1-15-7 -10-18(17-5-3-2-4-6-17)14 -19(15)20-13-16(8-11-21(2 0)23)9-12-22(24)25/h2-14, 23H,1H3,(H,24,25)/b12-9+; ZVBMBUNLXBSQPU-FMIVXFBMSA-N |
Cc1ccc(cc1c2cc(ccc2O)C=CC(=O)O)c3ccccc3; Cc1ccc(cc1c2cc(\C=C\C(O)=O)ccc2O)c3cccc c3; Cc1ccc(cc1c2cc(ccc2O)/C=C/C(=O)O)c3c cccc3; Cc1ccc(cc1c2cc(C=CC(O)=O)ccc2O)c3 ccccc3 |
(~{E})-3-[3-(2-methyl-5-phenyl-phenyl)-4-oxidanyl-phenyl]prop-2-enoic acid |
| 28106 | I5X CHEMBL5286306 |
2 | C23 H28 N4 O2 S | InChI=1S/C23H28N4O2S/c1-1 3-19-17(11-23(2,3)12-18(1 9)28)24-20(13)22(29)27-16 (9-10-30-4)21-25-14-7-5-6 -8-15(14)26-21/h5-8,16,24 H,9-12H2,1-4H3,(H,25,26)( H,27,29)/t16-/m0/s1; MANBWNSTKHJLJI-INIZCTEOSA-N |
CSCC[CH](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c 1C)c3[nH]c4ccccc4n3; Cc1c2c([nH]c1C(=O)N C(CCSC)c3[nH]c4ccccc4n3)CC(CC2=O)(C)C; C c1c2c([nH]c1C(=O)N[C@@H](CCSC)c3[nH]c4cc ccc4n3)CC(CC2=O)(C)C; CSCC[C@H](NC(=O)c1 [nH]c2CC(C)(C)CC(=O)c2c1C)c3[nH]c4ccccc4 n3 |
~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-3-methylsulfanyl-propyl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide |
| 28107 | I5Y | 3 | C43 H52 N8 O6 S | InChI=1S/C43H52N8O6S/c44- 29-33-8-10-34(11-9-33)30- 45-42(54)38-27-31-12-16-3 6(17-13-31)47-41(53)20-22 -51-25-23-50(24-26-51)21- 4-7-40(52)46-35-18-14-32( 15-19-35)28-39(43(55)48-3 8)49-58(56,57)37-5-2-1-3- 6-37/h1-3,5-6,8-19,38-39, 49H,4,7,20-30,44H2,(H,45, 54)(H,46,52)(H,47,53)(H,4 8,55)/t38-,39+/m0/s1; IXYFBSOJHOQEEZ-ZESVVUHVSA-N |
c1ccc(cc1)S(=O)(=O)NC2Cc3ccc(cc3)NC(=O)C CCN4CCN(CCC(=O)Nc5ccc(cc5)CC(NC2=O)C(=O) NCc6ccc(cc6)CN)CC4; NCc1ccc(CNC(=O)[C@@H ]2Cc3ccc(NC(=O)CCN4CCN(CCCC(=O)Nc5ccc(C[ C@@H](N[S](=O)(=O)c6ccccc6)C(=O)N2)cc5)C C4)cc3)cc1; NCc1ccc(CNC(=O)[CH]2Cc3ccc(N C(=O)CCN4CCN(CCCC(=O)Nc5ccc(C[CH](N[S](= O)(=O)c6ccccc6)C(=O)N2)cc5)CC4)cc3)cc1; NCc1ccc(cc1)CNC(=O)C1Cc2ccc(NC(=O)CCN3CC N(CCCC(=O)Nc4ccc(CC(NS(=O)(=O)c5ccccc5)C (=O)N1)cc4)CC3)cc2; c1ccc(cc1)S(=O)(=O)N [C@@H]2Cc3ccc(cc3)NC(=O)CCCN4CCN(CCC(=O) Nc5ccc(cc5)C[C@H](NC2=O)C(=O)NCc6ccc(cc6 )CN)CC4 |
(6S,9R,20R,23S)-N-{[4-(aminomethyl)phenyl]methyl}-20-[(benzenesulfonyl)amino]-3,13,21-trioxo-2,6,9,14,22-pentaazatetracyclo[23.2.2.2~6,9~.2~15,18~]tritriaconta-1(27),15,17,25,28,30-hexaene-23-carboxamide |
| 28108 | I5Z CHEMBL5192478 ZINC000096300508 |
2 | C7 H8 N2 O2 | InChI=1S/C7H8N2O2/c10-6-3 -5(4-1-2-4)8-7(11)9-6/h3- 4H,1-2H2,(H2,8,9,10,11); ABHXYFPEQCXJJJ-UHFFFAOYSA-N |
C1CC1C2=CC(=O)NC(=O)N2; O=C1NC(=O)C=C(N1 )C2CC2 |
6-cyclopropyl-1H-pyrimidine-2,4-dione |
| 28109 | I60 | 14 | C17 H29 N7 O8 | InChI=1S/C17H29N7O8/c18-3 -1-2-8(27)21-11-12(28)13( 32-16(19)30)7(5-25)31-15( 11)24-17-22-9-6(26)4-20-1 4(29)10(9)23-17/h6-7,9-13 ,15,25-26,28H,1-5,18H2,(H 2,19,30)(H,20,29)(H,21,27 )(H2,22,23,24)/t6-,7-,9-, 10+,11-,12+,13+,15-/m1/s1; UHTCYHBBFSVFGP-JUFPZOJRSA-N |
C1[C@H]([C@@H]2[C@@H](C(=O)N1)N/C(=N/[C@ H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)OC(=O )N)O)NC(=O)CCCN)/N2)O; NCCCC(=O)N[C@@H]1 [C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1 N=C2N[C@@H]3[C@H](O)CNC(=O)[C@H]3N2; C1C (C2C(C(=O)N1)NC(=NC3C(C(C(C(O3)CO)OC(=O) N)O)NC(=O)CCCN)N2)O; NCCCC(=O)N[CH]1[CH] (O)[CH](OC(N)=O)[CH](CO)O[CH]1N=C2N[CH]3 [CH](O)CNC(=O)[CH]3N2 |
[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(~{E})-[(3~{a}~{S},7~{R},7~{a}~{S})-7-oxidanyl-4-oxidanylidene-3,3~{a},5,6,7,7~{a}-hexahydro-1~{H}-imidazo[4,5-c]pyridin-2-ylidene]amino]-5-(4-azanylbutanoylamino)-2-(hydroxymethyl)-4-oxidanyl-oxan-3-yl] carbamate |
| 28110 | I61 | 0 | C34 H44 O9 | InChI=1S/C34H44O9/c1-15(9 -8-10-40-20(6)35)26-16(2) 11-25-28(29(26)37)34(32(3 9)43-25)14-33-17(3)12-24- 22(18(4)31(38)42-24)13-23 (33)19(5)27(34)30(33)41-2 1(7)36/h15,17,22,24-25,27 -30,37H,4,8-14H2,1-3,5-7H 3/t15-,17-,22+,24-,25+,27 -,28+,29+,30-,33-,34-/m1/ s1; FPZMKWNKHQRDMW-DIZHKUDKSA-N |
C[CH](CCCOC(C)=O)C1=C(C)C[CH]2OC(=O)[C]3 (C[C]45[CH](C)C[CH]6OC(=O)C(=C)[CH]6CC4= C(C)[CH]3[CH]5OC(C)=O)[CH]2[CH]1O; C[C@H ](CCCOC(C)=O)C1=C(C)C[C@@H]2OC(=O)[C@@]3 (C[C@@]45[C@H](C)C[C@H]6OC(=O)C(=C)[C@@H ]6CC4=C(C)[C@@H]3[C@H]5OC(C)=O)[C@@H]2[C @H]1O; CC(=O)OC1C2C(C)=C3CC4C(=C)C(=O)OC 4CC(C)C31CC12C(=O)OC2CC(C)=C(C(O)C21)C(C )CCCOC(C)=O; CC1CC2C(CC3=C(C4C(C13CC45C6 C(CC(=C(C6O)C(C)CCCOC(=O)C)C)OC5=O)OC(=O )C)C)C(=C)C(=O)O2; C[C@@H]1C[C@@H]2[C@@H ](CC3=C([C@@H]4[C@H]([C@]13C[C@]45[C@H]6 [C@H](CC(=C([C@@H]6O)[C@H](C)CCCOC(=O)C) C)OC5=O)OC(=O)C)C)C(=C)C(=O)O2 |
Inulanolide A |
| 28111 | I62 | 2 | C15 H22 N3 O3 | InChI=1S/C15H21N3O3/c1-4- 17(5-2)10-6-9-16-15(19)13 -8-7-12(3)14(11-13)18(20) 21/h6-8,10-11H,4-5,9H2,1- 3H3,(H-,16,19,20,21)/p+1/ b10-6+; GTWFMEPPTBDZDY-UXBLZVDNSA-O |
CCN(CC)C=CCNC(=O)c1ccc(c(c1)[N+](=O)O)C; CCN(CC)/C=C/CNC(=O)c1ccc(C)c(c1)[N+](O) =O; CCN(CC)/C=C/CNC(=O)c1ccc(c(c1)[N+](= O)O)C; CCN(CC)C=CCNC(=O)c1ccc(C)c(c1)[N+ ](O)=O |
~{N}-[(~{E})-3-(diethylamino)prop-2-enyl]-4-methyl-3-nitro-benzamide |
| 28112 | I63 CHEMBL321022 ZINC000026938450 |
3 | C32 H41 N O9 | InChI=1S/C32H41NO9/c1-6-3 2(2,3)29(36)30(37)33-17-8 -7-12-24(33)31(38)42-25(2 2-10-9-11-23(19-22)41-20- 28(34)35)15-13-21-14-16-2 6(39-4)27(18-21)40-5/h9-1 1,14,16,18-19,24-25H,6-8, 12-13,15,17,20H2,1-5H3,(H ,34,35)/t24-,25+/m0/s1; CKUAMXWZIHXZJC-LOSJGSFVSA-N |
CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc2c cc(c(c2)OC)OC)c3cccc(c3)OCC(=O)O; CCC(C) (C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc 2ccc(c(c2)OC)OC)c3cccc(c3)OCC(=O)O; CCC( C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](C Cc2ccc(OC)c(OC)c2)c3cccc(OCC(O)=O)c3; CC C(C)(C)C(=O)C(=O)N1CCCC[CH]1C(=O)O[CH](C Cc2ccc(OC)c(OC)c2)c3cccc(OCC(O)=O)c3; O= C(C(=O)C(C)(C)CC)N3C(C(=O)OC(c1cccc(OCC( =O)O)c1)CCc2ccc(OC)c(OC)c2)CCCC3 |
{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid |
| 28113 | I64 | 1 | C25 H39 N5 O6 | InChI=1S/C25H39N5O6/c1-6- 21(32)30(13-12-20(26)31)2 9-23(33)19(14-16(2)3)27-2 4(34)22(17(4)5)28-25(35)3 6-15-18-10-8-7-9-11-18/h7 -11,16-17,19,22H,6,12-15H 2,1-5H3,(H2,26,31)(H,27,3 4)(H,28,35)(H,29,33)/t19- ,22-/m0/s1; KUUJMWBAIGJHJP-UGKGYDQZSA-N |
CCC(=O)N(CCC(N)=O)NC(=O)[CH](CC(C)C)NC(= O)[CH](NC(=O)OCc1ccccc1)C(C)C; CCC(=O)N( CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H] (NC(=O)OCc1ccccc1)C(C)C; CCC(=O)N(CCC(=O )N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C) NC(=O)OCc1ccccc1; CCC(=O)N(CCC(=O)N)NC(= O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)OCc1ccccc 1; CCC(=O)N(CCC(N)=O)NC(=O)C(CC(C)C)NC(= O)C(NC(=O)OCc1ccccc1)C(C)C |
benzyl [(2S)-1-({(2S)-1-[2-(3-amino-3-oxopropyl)-2-propanoylhydrazinyl]-4-methyl-1-oxopentan-2-yl}amino)-3-methyl-1-oxobutan-2-yl]carbamate (non-preferred name) |
| 28114 | I65 | 1 | C31 H49 N5 O7 | InChI=1S/C31H49N5O7/c1-6- 26(38)36(18-17-25(32)37)3 5-28(39)24(19-22-13-9-7-1 0-14-22)33-29(40)27(21(2) 43-31(3,4)5)34-30(41)42-2 0-23-15-11-8-12-16-23/h8, 11-12,15-16,21-22,24,27H, 6-7,9-10,13-14,17-20H2,1- 5H3,(H2,32,37)(H,33,40)(H ,34,41)(H,35,39)/t21-,24+ ,27+/m1/s1; OLDUWPOLRQOLGJ-QURRFSBHSA-N |
CCC(=O)N(CCC(=O)N)NC(=O)[C@H](CC1CCCCC1) NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)OCc 2ccccc2; CCC(=O)N(CCC(N)=O)NC(=O)[CH](CC 1CCCCC1)NC(=O)[CH](NC(=O)OCc2ccccc2)[CH] (C)OC(C)(C)C; CCC(=O)N(CCC(N)=O)NC(=O)C( NC(=O)C(NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C C1CCCCC1; CCC(=O)N(CCC(=O)N)NC(=O)C(CC1C CCCC1)NC(=O)C(C(C)OC(C)(C)C)NC(=O)OCc2cc ccc2; CCC(=O)N(CCC(N)=O)NC(=O)[C@H](CC1C CCCC1)NC(=O)[C@@H](NC(=O)OCc2ccccc2)[C@@ H](C)OC(C)(C)C |
benzyl [(2S,3R)-1-({(2S)-1-[2-(3-amino-3-oxopropyl)-2-propanoylhydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl}amino)-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name) |
| 28115 | I66 CHEMBL1586798 ZINC000002667116 |
2 | C22 H23 N O4 | InChI=1S/C22H23NO4/c1-2-2 6-22(25)20-19-16(14-23-12 -6-7-13-23)17(24)10-11-18 (19)27-21(20)15-8-4-3-5-9 -15/h3-5,8-11,24H,2,6-7,1 2-14H2,1H3; VIMMVCAKDVTEMS-UHFFFAOYSA-N |
CCOC(=O)c1c2c(ccc(c2CN3CCCC3)O)oc1c4cccc c4; CCOC(=O)c1c(oc2ccc(O)c(CN3CCCC3)c12) c4ccccc4; O=C(OCC)c1c3c(c(O)ccc3oc1c2ccc cc2)CN4CCCC4 |
ethyl 5-hydroxy-2-phenyl-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-carboxylate |
| 28116 | I67 CHEMBL6040721 |
3 | C25 H31 N7 O S | InChI=1S/C25H31N7OS/c1-3- 20-21(13-26)24(32-10-4-9- 31(2)11-12-32)30-25(22(20 )14-27)34-17-19-7-5-18(6- 8-19)16-29-23(33)15-28/h5 -8H,3-4,9-12,15-17,28H2,1 -2H3,(H,29,33); QPLFMVVUDGWTPG-UHFFFAOYSA-N |
CCc1c(C#N)c(SCc2ccc(CNC(=O)CN)cc2)nc(N3C CCN(C)CC3)c1C#N; CCc1c(c(nc(c1C#N)SCc2cc c(cc2)CNC(=O)CN)N3CCCN(CC3)C)C#N; CN1CCC N(CC1)c1nc(SCc2ccc(CNC(=O)CN)cc2)c(C#N)c (CC)c1C#N |
N-{[4-({[3,5-dicyano-4-ethyl-6-(4-methyl-1,4-diazepan-1-yl)pyridin-2-yl]sulfanyl}methyl)phenyl]methyl}glycinamide |
| 28117 | I68 | 2 | C25 H47 N5 O5 | InChI=1S/C25H47N5O5/c1-23 (2,3)13-17(20(33)27-16(14 -31)12-15-10-11-26-19(15) 32)28-21(34)18(24(4,5)6)2 9-22(35)30-25(7,8)9/h15-1 8,31H,10-14H2,1-9H3,(H,26 ,32)(H,27,33)(H,28,34)(H2 ,29,30,35)/t15-,16-,17-,1 8+/m0/s1; AXOUOMLRYWWRDK-XLAORIBOSA-N |
CC(C)(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)C (C(C)(C)C)NC(=O)NC(C)(C)C; CC(C)(C)C[CH] (NC(=O)[CH](NC(=O)NC(C)(C)C)C(C)(C)C)C(= O)N[CH](CO)C[CH]1CCNC1=O; CC(C)(C)C[C@H] (NC(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C (=O)N[C@H](CO)C[C@@H]1CCNC1=O; CC(C)(C)N C(=O)NC(C(=O)NC(CC(C)(C)C)C(=O)NC(CC1CCN C1=O)CO)C(C)(C)C; CC(C)(C)C[C@@H](C(=O)N [C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)[C@H](C( C)(C)C)NC(=O)NC(C)(C)C |
N-(tert-butylcarbamoyl)-3-methyl-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide |
| 28118 | I69 | 1 | C25 H43 N5 O5 | InChI=1S/C25H43N5O5/c1-23 (2,3)18(28-22(35)29-24(4, 5)6)21(34)30-14-25(8-9-25 )12-17(30)20(33)27-16(13- 31)11-15-7-10-26-19(15)32 /h15-18,31H,7-14H2,1-6H3, (H,26,32)(H,27,33)(H2,28, 29,35)/t15-,16-,17-,18+/m 0/s1; QPINBLRCPHAOCS-XLAORIBOSA-N |
O=C(C(NC(=O)NC(C)(C)C)C(C)(C)C)N1CC2(CC2 )CC1C(=O)NC(CC1CCNC1=O)CO; CC(C)(C)[C@@H ](C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@@H](C[C @@H]3CCNC3=O)CO)NC(=O)NC(C)(C)C; CC(C)(C )NC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C(=O )N[C@H](CO)C[C@@H]3CCNC3=O)C(C)(C)C; CC( C)(C)NC(=O)N[CH](C(=O)N1CC2(CC2)C[CH]1C( =O)N[CH](CO)C[CH]3CCNC3=O)C(C)(C)C; CC(C )(C)C(C(=O)N1CC2(CC2)CC1C(=O)NC(CC3CCNC3 =O)CO)NC(=O)NC(C)(C)C |
(6S)-5-{(2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-5-azaspiro[2.4]heptane-6-carboxamide (non-preferred name) |
| 28119 | I6A CHEMBL5080083 |
4 | C14 H12 N2 O | InChI=1S/C14H12N2O/c1-17- 14-8-11-4-7-16-13(11)9-12 (14)10-2-5-15-6-3-10/h2-9 ,16H,1H3; CCGSQZWVGGCGET-UHFFFAOYSA-N |
COc1cc2cc[nH]c2cc1c3ccncc3 | 5-methoxy-6-pyridin-4-yl-1~{H}-indole |
| 28120 | I6C | 1 | C32 H34 F3 N7 O2 | InChI=1S/C32H34F3N7O2/c1- 3-40-10-12-41(13-11-40)18 -21-14-24(32(33,34)35)17- 25(15-21)36-31(44)23-5-4- 20(2)26(16-23)27-8-9-29-3 7-28(19-42(29)39-27)38-30 (43)22-6-7-22/h4-5,8-9,14 -17,19,22H,3,6-7,10-13,18 H2,1-2H3,(H,36,44)(H,38,4 3); QXTJBILZOATCLN-UHFFFAOYSA-N |
CCN1CCN(CC1)Cc2cc(NC(=O)c3ccc(C)c(c3)c4c cc5nc(NC(=O)C6CC6)cn5n4)cc(c2)C(F)(F)F; CCN1CCN(CC1)Cc2cc(cc(c2)NC(=O)c3ccc(c(c3 )c4ccc5nc(cn5n4)NC(=O)C6CC6)C)C(F)(F)F; FC(F)(F)c1cc(cc(CN2CCN(CC)CC2)c1)NC(=O)c 1cc(c2ccc3nc(cn3n2)NC(=O)C2CC2)c(C)cc1 |
3-{(4S)-2-[(cyclopropanecarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}-N-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}-4-methylbenzamide |
| 28121 | I6D CHEMBL5398835 |
2 | C9 H7 N3 S | InChI=1S/C9H7N3S/c1-6-2-3 -8-7(4-6)12-5-10-11-9(12) 13-8/h2-5H,1H3; AYAUSTLAUXOBIN-UHFFFAOYSA-N |
Cc1ccc2c(c1)n3cnnc3s2; Cc1ccc2sc3nncn3c2 c1 |
7-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole |
| 28122 | I6G ZINC000263621281 |
2 | C11 H12 N2 O2 | InChI=1S/C11H12N2O2/c1-6- 7(2)13-11-9(15-3)5-4-8(14 )10(11)12-6/h4-5,14H,1-3H 3; YKNPPZPHWDKZHL-UHFFFAOYSA-N |
Cc1c(nc2c(ccc(c2n1)O)OC)C; n1c2c(O)ccc(O C)c2nc(c1C)C; COc1ccc(O)c2nc(C)c(C)nc12 |
8-methoxy-2,3-dimethylquinoxalin-5-ol |
| 28123 | I6H CHEMBL197 DB14063 ZINC000003812888 |
3 | C27 H38 N2 O4 | InChI=1S/C27H38N2O4/c1-20 (2)27(19-28,22-10-12-24(3 1-5)26(18-22)33-7)14-8-15 -29(3)16-13-21-9-11-23(30 -4)25(17-21)32-6/h9-12,17 -18,20H,8,13-16H2,1-7H3/t 27-/m1/s1; SGTNSNPWRIOYBX-HHHXNRCGSA-N |
CC(C)[C@@](CCCN(C)CCc1ccc(c(c1)OC)OC)(C# N)c2ccc(c(c2)OC)OC; COc1ccc(CCN(C)CCC[C] (C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC; COc1 ccc(CCN(C)CCC[C@@](C#N)(C(C)C)c2ccc(OC)c (OC)c2)cc1OC; CC(C)C(CCCN(C)CCc1ccc(c(c1 )OC)OC)(C#N)c2ccc(c(c2)OC)OC |
Dexverapamil |
| 28124 | I6I | 2 | C32 H38 F N7 O12 | InChI=1S/C32H38FN7O12/c33 -18-15-16(3-1-2-13-40-14- 12-19-26(40)28(46)39-32(3 4)38-19)4-5-17(18)27(45)3 7-22(31(51)52)7-10-24(42) 35-20(29(47)48)6-9-23(41) 36-21(30(49)50)8-11-25(43 )44/h4-5,12,14-15,20-22H, 1-3,6-11,13H2,(H,35,42)(H ,36,41)(H,37,45)(H,43,44) (H,47,48)(H,49,50)(H,51,5 2)(H3,34,38,39,46)/t20-,2 1+,22+/m0/s1; CLRLOXIKNFTIBU-BHDDXSALSA-N |
NC1=NC(=O)c2n(CCCCc3ccc(c(F)c3)C(=O)N[C@ H](CCC(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O )C(O)=O)C(O)=O)C(O)=O)ccc2N1; O=C(O)C(CC C(=O)O)NC(=O)CCC(NC(=O)CCC(NC(=O)c1ccc(c c1F)CCCCn1ccc2NC(N)=NC(=O)c21)C(=O)O)C(= O)O; c1cc(c(cc1CCCCn2ccc3c2C(=O)N=C(N3)N )F)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O) C(=O)O)C(=O)O)C(=O)O; c1cc(c(cc1CCCCn2cc c3c2C(=O)N=C(N3)N)F)C(=O)N[C@H](CCC(=O)N [C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(= O)O)C(=O)O; NC1=NC(=O)c2n(CCCCc3ccc(c(F) c3)C(=O)N[CH](CCC(=O)N[CH](CCC(=O)N[CH]( CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)ccc2N1 |
N-{4-[4-(2-amino-4-oxo-1,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-D-gamma-glutamyl-L-gamma-glutamyl-D-glutamic acid |
| 28125 | I6J | 2 | C19 H24 F2 N4 O4 | InChI=1S/C19H24F2N4O4/c1- 2-13-15(17(22)25-19(23)24 -13)29-9-5-8-28-14-7-4-3- 6-11(14)10-12(16(20)21)18 (26)27/h3-4,6-7,12,16H,2, 5,8-10H2,1H3,(H,26,27)(H4 ,22,23,24,25)/t12-/m1/s1; UXIGBQRLXSDLOT-GFCCVEGCSA-N |
CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CC(C(F)F) C(=O)O; CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[C @H](C(F)F)C(O)=O; CCc1nc(N)nc(N)c1OCCCOc 2ccccc2C[CH](C(F)F)C(O)=O; CCc1nc(N)nc(N )c1OCCCOc1ccccc1CC(C(=O)O)C(F)F; CCc1c(c (nc(n1)N)N)OCCCOc2ccccc2C[C@H](C(F)F)C(= O)O |
(2S)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid |
| 28126 | I6K | 0 | C15 H9 Au Cl N9 | InChI=1S/C15H9N9.Au.ClH/c 1-4-16-10(17-5-1)13-22-14 (11-18-6-2-7-19-11)24-15( 23-13)12-20-8-3-9-21-12;; /h1-9H;;1H/q;+3;/p-1; OMUSLKQLSBGRIK-UHFFFAOYSA-M |
Cl[Au@-]12[n+]3cccnc3c4nc(nc(c5nccc[n+]1 5)[n+]24)c6ncccn6; Cl[Au-]12[n+]3cccnc3c 4nc(nc(c5nccc[n+]15)[n+]24)c6ncccn6; c1c nc(nc1)c2nc-3[n+]4c(n2)-c5nccc[n+]5[Au-] 4([n+]6c3nccc6)Cl |
2,4,6-tris (2-pyrimidyl)-1,3,5-triazine gold(III) complex |
| 28127 | I6L CHEMBL5284990 |
2 | C24 H30 N4 O2 | InChI=1S/C24H30N4O2/c1-5- 6-9-17(22-26-15-10-7-8-11 -16(15)27-22)28-23(30)21- 14(2)20-18(25-21)12-24(3, 4)13-19(20)29/h7-8,10-11, 17,25H,5-6,9,12-13H2,1-4H 3,(H,26,27)(H,28,30)/t17- /m0/s1; MLILCMJFXVXZFP-KRWDZBQOSA-N |
CCCC[CH](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c 1C)c3[nH]c4ccccc4n3; CCCC[C@H](NC(=O)c1[ nH]c2CC(C)(C)CC(=O)c2c1C)c3[nH]c4ccccc4n 3; CCCCC(c1[nH]c2ccccc2n1)NC(=O)c3c(c4c( [nH]3)CC(CC4=O)(C)C)C; CCCC[C@@H](c1[nH] c2ccccc2n1)NC(=O)c3c(c4c([nH]3)CC(CC4=O) (C)C)C |
~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)pentyl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide |
| 28128 | I6M CHEMBL5315991 |
4 | C25 H30 Cl F N6 O3 | InChI=1S/C25H30ClFN6O3/c2 6-20-6-4-17(10-21(20)27)3 1-23(35)24(36)32-22-16(11 -30-25(28)29)9-15-8-14(3- 5-19(15)22)12-33-7-1-2-18 (33)13-34/h3-6,8,10,16,18 ,22,34H,1-2,7,9,11-13H2,( H,31,35)(H,32,36)(H4,28,2 9,30)/t16-,18-,22-/m1/s1; PDHLMXYSEXYAHU-RADWXHQJSA-N |
NC(=N)NC[C@H]1Cc2cc(CN3CCC[C@@H]3CO)ccc2 [C@@H]1NC(=O)C(=O)Nc4ccc(Cl)c(F)c4; NC(= N)NC[CH]1Cc2cc(CN3CCC[CH]3CO)ccc2[CH]1NC (=O)C(=O)Nc4ccc(Cl)c(F)c4; c1cc2c(cc1CN3 CCCC3CO)CC(C2NC(=O)C(=O)Nc4ccc(c(c4)F)Cl )CNC(=N)N; [H]/N=C(/N)\NC[C@H]1Cc2cc(ccc 2[C@@H]1NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CN4C CC[C@@H]4CO; Clc1ccc(cc1F)NC(=O)C(=O)NC1 c2ccc(cc2CC1CNC(=N)N)CN1CCCC1CO |
N~1~-[(1R,2R)-2-(carbamimidamidomethyl)-5-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-2,3-dihydro-1H-inden-1-yl]-N~2~-(4-chloro-3-fluorophenyl)ethanediamide |
| 28129 | I6O | 0 | C20 H27 N3 | InChI=1S/C20H27N3/c1-3-8- 16(9-4-1)14-23-15-19(17-1 0-5-2-6-11-17)22-20(23)18 -12-7-13-21-18/h2,5-6,10- 11,15-16,18,21H,1,3-4,7-9 ,12-14H2/t18-/m0/s1; YMIBXGQFWHXYCG-SFHVURJKSA-N |
C1CCC(CC1)Cn2cc(nc2[CH]3CCCN3)c4ccccc4; c1ccc(cc1)c2cn(c(n2)C3CCCN3)CC4CCCCC4; C 1CC(Cn2cc(nc2C2CCCN2)c2ccccc2)CCC1; c1cc c(cc1)c2cn(c(n2)[C@@H]3CCCN3)CC4CCCCC4; C1CCC(CC1)Cn2cc(nc2[C@@H]3CCCN3)c4ccccc4 |
1-(cyclohexylmethyl)-4-phenyl-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole |
| 28130 | I6P CHEMBL1233511 DB14981 |
0 | C6 H18 O24 P6 | InChI=1S/C6H18O24P6/c7-31 (8,9)25-1-2(26-32(10,11)1 2)4(28-34(16,17)18)6(30-3 6(22,23)24)5(29-35(19,20) 21)3(1)27-33(13,14)15/h1- 6H,(H2,7,8,9)(H2,10,11,12 )(H2,13,14,15)(H2,16,17,1 8)(H2,19,20,21)(H2,22,23, 24)/t1-,2-,3-,4+,5-,6-; IMQLKJBTEOYOSI-GPIVLXJGSA-N |
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O )(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O; O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH]( O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P] (O)(O)=O)[CH]1O[P](O)(O)=O; O[P](O)(=O)O [C@@H]1[C@@H](O[P](O)(O)=O)[C@@H](O[P](O )(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O) (O)=O)[C@H]1O[P](O)(O)=O; O=P(OC1C(OP(=O )(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O) (O)O)C1OP(=O)(O)O)(O)O |
INOSITOL 1,2,3,4,5,6-HEXAKISPHOSPHATE; MYO-INOSITOL HEXAKISPHOSPHATE |
| 28131 | I6Q CHEMBL5315445 |
4 | C24 H29 Cl F N7 O2 | InChI=1S/C24H29ClFN7O2/c2 5-19-4-2-17(9-20(19)26)31 -22(34)23(35)32-21-15(10- 30-24(28)29)8-14-7-13(1-3 -18(14)21)11-33-6-5-16(27 )12-33/h1-4,7,9,15-16,21H ,5-6,8,10-12,27H2,(H,31,3 4)(H,32,35)(H4,28,29,30)/ t15-,16-,21-/m1/s1; UJGBLAVDKVSVBC-WHSLLNHNSA-N |
c1cc2c(cc1CN3CCC(C3)N)CC(C2NC(=O)C(=O)Nc 4ccc(c(c4)F)Cl)CNC(=N)N; [H]/N=C(\N)/NC[ C@H]1Cc2cc(ccc2[C@@H]1NC(=O)C(=O)Nc3ccc( c(c3)F)Cl)CN4CC[C@H](C4)N; N[C@@H]1CCN(C 1)Cc2ccc3[C@H](NC(=O)C(=O)Nc4ccc(Cl)c(F) c4)[C@@H](CNC(N)=N)Cc3c2; Clc1ccc(cc1F)N C(=O)C(=O)NC1c2ccc(cc2CC1CNC(=N)N)CN1CCC (N)C1; N[CH]1CCN(C1)Cc2ccc3[CH](NC(=O)C( =O)Nc4ccc(Cl)c(F)c4)[CH](CNC(N)=N)Cc3c2 |
N~1~-[(1R,2R)-5-{[(3R)-3-aminopyrrolidin-1-yl]methyl}-2-(carbamimidamidomethyl)-2,3-dihydro-1H-inden-1-yl]-N~2~-(4-chloro-3-fluorophenyl)ethanediamide |
| 28132 | I6R CHEMBL5171838 ZINC000001689128 |
2 | C6 H8 N2 O2 | InChI=1S/C6H8N2O2/c1-2-4- 3-5(9)8-6(10)7-4/h3H,2H2, 1H3,(H2,7,8,9,10); JKUXMZDHLUUPGG-UHFFFAOYSA-N |
CCC1=CC(=O)NC(=O)N1 | 6-ethyl-1H-pyrimidine-2,4-dione |
| 28133 | I6S CHEMBL5282496 |
2 | C24 H31 N3 O3 | InChI=1S/C24H31N3O3/c1-5- 6-12-17(22(29)25-16-10-8- 7-9-11-16)27-23(30)21-15( 2)20-18(26-21)13-24(3,4)1 4-19(20)28/h7-11,17,26H,5 -6,12-14H2,1-4H3,(H,25,29 )(H,27,30)/t17-/m0/s1; LPSQWMJVEOJPJL-KRWDZBQOSA-N |
CCCC[CH](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c 1C)C(=O)Nc3ccccc3; CCCC[C@@H](C(=O)Nc1cc ccc1)NC(=O)c2c(c3c([nH]2)CC(CC3=O)(C)C)C ; CCCC[C@H](NC(=O)c1[nH]c2CC(C)(C)CC(=O) c2c1C)C(=O)Nc3ccccc3; CCCCC(C(=O)Nc1cccc c1)NC(=O)c2c(c3c([nH]2)CC(CC3=O)(C)C)C |
3,6,6-trimethyl-4-oxidanylidene-~{N}-[(2~{S})-1-oxidanylidene-1-phenylazanyl-hexan-2-yl]-5,7-dihydro-1~{H}-indole-2-carboxamide |
| 28134 | I6T | 1 | C29 H34 Cl N5 O3 | InChI=1S/C29H34ClN5O3/c1- 33-12-4-7-21(33)18-38-29- 31-24-15-34(25-9-3-6-19-5 -2-8-23(30)27(19)25)14-11 -22(24)28(32-29)35-13-10- 20(17-36)26(37)16-35/h2-3 ,5-6,8-9,17,20-21,26,37H, 4,7,10-16,18H2,1H3/t20-,2 1-,26-/m0/s1; OHQUOAFNABRPNR-WOVHNISZSA-N |
CN1CCCC1COc2nc3c(c(n2)N4CCC(C(C4)O)C=O)C CN(C3)c5cccc6c5c(ccc6)Cl; CN1CCC[CH]1COc 2nc3CN(CCc3c(n2)N4CC[CH](C=O)[CH](O)C4)c 5cccc6cccc(Cl)c56; CN1CCC[C@H]1COc2nc3c( c(n2)N4CC[C@H]([C@H](C4)O)C=O)CCN(C3)c5c ccc6c5c(ccc6)Cl; CN1CCC[C@H]1COc2nc3CN(C Cc3c(n2)N4CC[C@@H](C=O)[C@@H](O)C4)c5ccc c6cccc(Cl)c56; CN1CCCC1COc1nc2CN(CCc2c(n 1)N1CCC(C=O)C(O)C1)c1cccc2cccc(Cl)c21 |
(3R,4R)-1-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3-hydroxypiperidine-4-carbaldehyde; (1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[4.2.0]octan-7-one |
| 28135 | I6U | 1 | C19 H20 N4 O4 S | InChI=1S/C19H20N4O4S/c20- 28(26,27)15-7-5-14(6-8-15 )21-19(25)22-11-17-16-4-2 -1-3-13(16)9-10-23(17)18( 24)12-22/h1-8,17H,9-12H2, (H,21,25)(H2,20,26,27)/t1 7-/m0/s1; FKLQDIPEZBBTGO-KRWDZBQOSA-N |
c1ccc2c(c1)CCN3C2CN(CC3=O)C(=O)Nc4ccc(cc 4)S(=O)(=O)N; N[S](=O)(=O)c1ccc(NC(=O)N2 C[CH]3N(CCc4ccccc34)C(=O)C2)cc1; c1ccc2c (c1)CCN3[C@H]2CN(CC3=O)C(=O)Nc4ccc(cc4)S (=O)(=O)N; N[S](=O)(=O)c1ccc(NC(=O)N2C[C @@H]3N(CCc4ccccc34)C(=O)C2)cc1 |
(11~{b}~{R})-4-oxidanylidene-~{N}-(4-sulfamoylphenyl)-3,6,7,11~{b}-tetrahydro-1~{H}-pyrazino[2,1-a]isoquinoline-2-carboxamide |
| 28136 | I6W ZINC000584612583 |
0 | C14 H12 N2 O4 | InChI=1S/C14H12N2O4/c1-2- 20-14(19)10-4-6-12(16-8-1 0)11-5-3-9(7-15-11)13(17) 18/h3-8H,2H2,1H3,(H,17,18 ); FZDQJVHCAWGPRW-UHFFFAOYSA-N |
CCOC(=O)c1ccc(nc1)c2ccc(cn2)C(O)=O; O=C( OCC)c1cnc(cc1)c1ncc(C=O)cc1; CCOC(=O)c1c cc(nc1)c2ccc(cn2)C(=O)O |
ethyl 5'-formyl[2,2'-bipyridine]-5-carboxylate |
| 28137 | I6X CHEMBL2152903 |
1 | C30 H25 F N4 O | InChI=1S/C30H25FN4O/c1-4- 8-20-14-22(17-33-16-20)21 -9-6-10-23(15-21)30(24-13 -19(3)29(36)35(5-2)18-24) 25-11-7-12-26(31)27(25)28 (32)34-30/h6-7,9-18H,5H2, 1-3H3,(H2,32,34)/t30-/m0/ s1; TUGLMYZSOPKJOA-PMERELPUSA-N |
CCN1C=C(C=C(C)C1=O)[C@@]2(N=C(N)c3c(F)cc cc23)c4cccc(c4)c5cncc(c5)C#CC; CCN1C=C(C =C(C1=O)C)C2(c3cccc(c3C(=N2)N)F)c4cccc(c 4)c5cc(cnc5)C#CC; CCN1C=C(C=C(C)C1=O)[C] 2(N=C(N)c3c(F)cccc23)c4cccc(c4)c5cncc(c5 )C#CC; CCN1C=C(C=C(C1=O)C)[C@]2(c3cccc(c 3C(=N2)N)F)c4cccc(c4)c5cc(cnc5)C#CC; O=C 1C(=CC(=CN1CC)C3(N=C(N)c2c3cccc2F)c5cccc (c4cc(C#CC)cnc4)c5)C |
5-{(1R)-3-amino-4-fluoro-1-[3-(5-prop-1-yn-1-ylpyridin-3-yl)phenyl]-1H-isoindol-1-yl}-1-ethyl-3-methylpyridin-2(1H)-one |
| 28138 | I6Y | 3 | C19 H22 N4 | InChI=1S/C19H22N4/c1-2-19 -18(15-17(1)16-3-6-20-7-4 -16)5-10-23(19)14-13-22-1 1-8-21-9-12-22/h1-7,10,15 ,21H,8-9,11-14H2; VBMJJJLARMSVGX-UHFFFAOYSA-N |
c1cc2c(ccn2CCN3CCNCC3)cc1c4ccncc4; C1CN( CCN1)CCn2ccc3cc(ccc23)c4ccncc4 |
1-(2-piperazin-1-ylethyl)-5-pyridin-4-yl-indole |
| 28139 | I6Z CHEMBL5285465 |
2 | C25 H31 N3 O3 | InChI=1S/C25H31N3O3/c1-15 -21-19(13-25(2,3)14-20(21 )29)27-22(15)24(31)28-18( 12-11-16-9-10-16)23(30)26 -17-7-5-4-6-8-17/h4-8,16, 18,27H,9-14H2,1-3H3,(H,26 ,30)(H,28,31)/t18-/m0/s1; FSDGOJSCOXFEFN-SFHVURJKSA-N |
Cc1c([nH]c2CC(C)(C)CC(=O)c12)C(=O)N[CH]( CCC3CC3)C(=O)Nc4ccccc4; Cc1c2c([nH]c1C(= O)NC(CCC3CC3)C(=O)Nc4ccccc4)CC(CC2=O)(C) C; Cc1c([nH]c2CC(C)(C)CC(=O)c12)C(=O)N[C @@H](CCC3CC3)C(=O)Nc4ccccc4; Cc1c2c([nH] c1C(=O)N[C@@H](CCC3CC3)C(=O)Nc4ccccc4)CC (CC2=O)(C)C |
~{N}-[(2~{S})-4-cyclopropyl-1-oxidanylidene-1-phenylazanyl-butan-2-yl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide |
| 28140 | I70 | 6 | C27 H46 N6 O6 | InChI=1S/C27H46N6O6/c1-25 (2,3)19(31-24(39)32-26(4, 5)6)23(38)33-12-14-16(27( 14,7)8)17(33)22(37)30-15( 18(34)20(28)35)11-13-9-10 -29-21(13)36/h13-19,34H,9 -12H2,1-8H3,(H2,28,35)(H, 29,36)(H,30,37)(H2,31,32, 39)/t13-,14-,15-,16-,17-, 18+,19+/m0/s1; PGHPGMLPXLZINT-UYYZUGKPSA-N |
CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC( C)(C)C)C(=O)NC(CC3CCNC3=O)C(C(=O)N)O)C; CC1(C)C2C(C(=O)NC(CC3CCNC3=O)C(O)C(N)=O) N(CC21)C(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C; CC(C)(C)NC(=O)N[CH](C(=O)N1C[CH]2[CH]([C H]1C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(N)= O)C2(C)C)C(C)(C)C; CC1([C@@H]2[C@H]1[C@H ](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C )C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](C( =O)N)O)C; CC(C)(C)NC(=O)N[C@H](C(=O)N1C[ C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3C CNC3=O)[C@@H](O)C(N)=O)C2(C)C)C(C)(C)C |
(1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| 28141 | I71 | 2 | C29 H50 N6 O6 | InChI=1S/C29H50N6O6/c1-10 -30-24(39)20(36)17(13-15- 11-12-31-22(15)37)32-23(3 8)19-18-16(29(18,8)9)14-3 5(19)25(40)21(27(2,3)4)33 -26(41)34-28(5,6)7/h15-21 ,36H,10-14H2,1-9H3,(H,30, 39)(H,31,37)(H,32,38)(H2, 33,34,41)/t15-,16-,17-,18 -,19-,20+,21+/m0/s1; GKUBEDOOUKCUOW-YTNBPZCUSA-N |
CCNC(=O)[C@@H]([C@H](C[C@@H]1CCNC1=O)NC( =O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[ C@H](C(C)(C)C)NC(=O)NC(C)(C)C)O; CCNC(=O )C(C(CC1CCNC1=O)NC(=O)C2C3C(C3(C)C)CN2C( =O)C(C(C)(C)C)NC(=O)NC(C)(C)C)O; CCNC(=O )[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH]2[C H]3[CH](CN2C(=O)[CH](NC(=O)NC(C)(C)C)C(C )(C)C)C3(C)C; CCNC(=O)[C@H](O)[C@H](C[C@ @H]1CCNC1=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN 2C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C3 (C)C; CC1(C)C2C(C(=O)NC(CC3CCNC3=O)C(O)C (=O)NCC)N(CC21)C(=O)C(NC(=O)NC(C)(C)C)C( C)(C)C |
(1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| 28142 | I72 | 1 | C29 H48 O3 | InChI=1S/C29H48O3/c1-20(1 0-8-16-28(3,4)32)25-12-6- 7-13-26-22(11-9-17-29(25, 26)5)14-15-23-18-24(30)19 -27(31)21(23)2/h14-15,20, 24-27,30-32H,2,6-13,16-19 H2,1,3-5H3/b22-14+,23-15- /t20-,24-,25+,26+,27+,29- /m1/s1; XFWLTCCEILSQTJ-XDCKQIGSSA-N |
C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[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](CCCC(C)(C)O)[C@@H]1CCCC[C@ H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H ](O)C3=C; CC(CCCC(C)(C)O)C1CCCCC2C1(CCCC 2=CC=C3CC(CC(C3=C)O)O)C; C[CH](CCCC(C)(C )O)[CH]1CCCC[CH]2C(CCC[C]12C)=CC=C3C[CH] (O)C[CH](O)C3=C |
(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
| 28143 | I73 CHEMBL4459754 ZINC000584905776 |
2 | C22 H30 N6 O | InChI=1S/C22H30N6O/c1-15( 2)18-13-26-28-21(25-11-16 -6-4-3-5-7-16)10-20(27-22 (18)28)24-12-17-8-9-23-14 -19(17)29/h3-7,10,13,15,1 7,19,23,25,29H,8-9,11-12, 14H2,1-2H3,(H,24,27)/t17- ,19+/m0/s1; YCVGLKWJKIKVBI-PKOBYXMFSA-N |
CC(C)c1cnn2c1nc(cc2NCc3ccccc3)NC[C@@H]4C CNC[C@H]4O; CC(C)c1cnn2c(NCc3ccccc3)cc(N C[C@@H]4CCNC[C@H]4O)nc12; n2c(cc(NCc1ccc cc1)n3ncc(c23)C(C)C)NCC4CCNCC4O; CC(C)c1 cnn2c1nc(cc2NCc3ccccc3)NCC4CCNCC4O; CC(C )c1cnn2c(NCc3ccccc3)cc(NC[CH]4CCNC[CH]4O )nc12 |
(3S,4S)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol |
| 28144 | I74 CHEMBL4297488 DB16061 ZINC000584905775 |
7 | C22 H30 N6 O | InChI=1S/C22H30N6O/c1-15( 2)18-13-26-28-21(25-11-16 -6-4-3-5-7-16)10-20(27-22 (18)28)24-12-17-8-9-23-14 -19(17)29/h3-7,10,13,15,1 7,19,23,25,29H,8-9,11-12, 14H2,1-2H3,(H,24,27)/t17- ,19+/m1/s1; YCVGLKWJKIKVBI-MJGOQNOKSA-N |
CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]4CCNC[ C@@H]4O)nc12; n2c(cc(NCc1ccccc1)n3ncc(c2 3)C(C)C)NCC4CCNCC4O; CC(C)c1cnn2c1nc(cc2 NCc3ccccc3)NCC4CCNCC4O; CC(C)c1cnn2c1nc( cc2NCc3ccccc3)NC[C@H]4CCNC[C@@H]4O; CC(C )c1cnn2c(NCc3ccccc3)cc(NC[CH]4CCNC[CH]4O )nc12 |
(3R,4R)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol |
| 28145 | I75 CHEMBL346919 DB12618 ZINC000000162515 |
3 | C9 H10 O3 | InChI=1S/C9H10O3/c1-6(10) 7-3-4-8(11)9(5-7)12-2/h3- 5,11H,1-2H3; DFYRUELUNQRZTB-UHFFFAOYSA-N |
CC(=O)c1ccc(c(c1)OC)O; O=C(c1cc(OC)c(O)c c1)C; COc1cc(ccc1O)C(C)=O |
1-(4-hydroxy-3-methoxyphenyl)ethanone |
| 28146 | I76 CHEMBL2078817 |
3 | C25 H22 Cl N5 O | InChI=1S/C25H22ClN5O/c1-1 5(2)31-25-22(24(27)28-14- 29-25)23(30-31)19-7-6-18- 12-21(9-8-17(18)11-19)32- 13-16-4-3-5-20(26)10-16/h 3-12,14-15H,13H2,1-2H3,(H 2,27,28,29); MGARWHQGMCYTAL-UHFFFAOYSA-N |
CC(C)n1nc(c2ccc3cc(OCc4cccc(Cl)c4)ccc3c2 )c5c(N)ncnc15; CC(C)n1c2c(c(n1)c3ccc4cc( ccc4c3)OCc5cccc(c5)Cl)c(ncn2)N; Clc1cccc (c1)COc5ccc4cc(c3nn(c2ncnc(c23)N)C(C)C)c cc4c5 |
3-{6-[(3-chlorobenzyl)oxy]naphthalen-2-yl}-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
| 28147 | I77 | 0 | C12 H11 N5 O2 | InChI=1S/C12H11N5O2/c13-1 1(18)7-1-3-9(15-5-7)10-4- 2-8(6-16-10)12(19)17-14/h 1-6H,14H2,(H2,13,18)(H,17 ,19); HCFBUFHFZAJOFM-UHFFFAOYSA-N |
NNC(=O)c1ccc(nc1)c2ccc(cn2)C(N)=O; NC(=O )c1cnc(cc1)c1ccc(cn1)C(=O)NN; c1cc(ncc1C (=O)N)c2ccc(cn2)C(=O)NN |
5'-(hydrazinecarbonyl)[2,2'-bipyridine]-5-carboxamide |
| 28148 | I78 CHEMBL88472 ZINC000013725515 |
2 | C5 H7 N O5 | InChI=1S/C5H7NO5/c1-2(4(8 )9)6-3(7)5(10)11/h2H,1H3, (H,6,7)(H,8,9)(H,10,11)/t 2-/m1/s1; TZPZMVZGJVYAML-UWTATZPHSA-N |
C[CH](NC(=O)C(O)=O)C(O)=O; C[C@@H](NC(=O )C(O)=O)C(O)=O; C[C@H](C(=O)O)NC(=O)C(=O )O; CC(C(=O)O)NC(=O)C(=O)O |
(2~{R})-2-(carboxycarbonylamino)propanoic acid; N-oxalyl-D-alanine |
| 28149 | I79 ZINC000098209017 |
1 | C26 H22 Cl N3 O2 S | InChI=1S/C26H22ClN3O2S/c1 -14-23(22-10-18(27)3-5-25 (22)33-14)13-30-12-17(9-2 6(31)32)21-4-2-15(8-24(21 )30)16-6-19(28)11-20(29)7 -16/h2-8,10-12H,9,13,28-2 9H2,1H3,(H,31,32); PFDAXQGFXBAMGF-UHFFFAOYSA-N |
Cc1sc2ccc(Cl)cc2c1Cn3cc(CC(O)=O)c4ccc(cc 34)c5cc(N)cc(N)c5; Cc1c(c2cc(ccc2s1)Cl)C n3cc(c4c3cc(cc4)c5cc(cc(c5)N)N)CC(=O)O; O=C(O)Cc3c2ccc(c1cc(N)cc(N)c1)cc2n(c3)Cc 4c5cc(Cl)ccc5sc4C |
{1-[(5-chloro-2-methyl-1-benzothiophen-3-yl)methyl]-6-(3,5-diaminophenyl)-1H-indol-3-yl}acetic acid |
| 28150 | I7A CHEMBL17 DB01144 ZINC000000896918 |
1 | C6 H6 Cl2 N2 O4 S2 | InChI=1S/C6H6Cl2N2O4S2/c7 -4-1-3(15(9,11)12)2-5(6(4 )8)16(10,13)14/h1-2H,(H2, 9,11,12)(H2,10,13,14); GJQPMPFPNINLKP-UHFFFAOYSA-N |
Clc1c(cc(cc1Cl)S(=O)(=O)N)S(=O)(=O)N; N[ S](=O)(=O)c1cc(Cl)c(Cl)c(c1)[S](N)(=O)=O ; c1c(cc(c(c1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N |
4,5-DICHLOROBENZENE-1,3-DISULFONAMIDE |
| 28151 | I7B CHEMBL266240 ZINC000001530783 |
5 | C6 H8 Cl N3 O4 S2 | InChI=1S/C6H8ClN3O4S2/c7- 3-1-4(8)6(16(10,13)14)2-5 (3)15(9,11)12/h1-2H,8H2,( H2,9,11,12)(H2,10,13,14); IHJCXVZDYSXXFT-UHFFFAOYSA-N |
c1c(c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N)N; O =S(=O)(c1cc(c(cc1Cl)N)S(=O)(=O)N)N; Nc1c c(Cl)c(cc1[S](N)(=O)=O)[S](N)(=O)=O |
4-AMINO-6-CHLOROBENZENE-1,3-DISULFONAMIDE |
| 28152 | I7C CHEMBL418 ZINC000001676919 |
1 | C7 H8 F3 N3 O4 S2 | InChI=1S/C7H8F3N3O4S2/c8- 7(9,10)3-1-4(11)6(19(13,1 6)17)2-5(3)18(12,14)15/h1 -2H,11H2,(H2,12,14,15)(H2 ,13,16,17); KRVABEGPNKGLOT-UHFFFAOYSA-N |
O=S(=O)(c1cc(c(cc1N)C(F)(F)F)S(=O)(=O)N) N; Nc1cc(c(cc1[S](N)(=O)=O)[S](N)(=O)=O) C(F)(F)F; c1c(c(cc(c1N)S(=O)(=O)N)S(=O)( =O)N)C(F)(F)F |
4-AMINO-6-(TRIFLUOROMETHYL)BENZENE-1,3-DISULFONAMIDE |
| 28153 | I7D ZINC000144328248 |
55 | C42 H60 O3 | InChI=1S/C42H60O3/c1-34(2 2-15-24-36(3)25-17-27-38( 5)29-19-32-41(7,8)44-11)2 0-13-14-21-35(2)23-16-26- 37(4)28-18-30-39(6)40(43) 31-33-42(9,10)45-12/h13-3 0H,31-33H2,1-12H3/b14-13+ ,22-15+,23-16+,25-17+,28- 18+,29-19+,34-20+,35-21+, 36-24+,37-26+,38-27+,39-3 0+; KSAQIRSWZGLSET-BOIKDPEESA-N |
COC(C)(C)CCC(=O)C(C)=CC=CC(C)=CC=CC(C)=C C=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC ; CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C =CC=C(C)C(=O)CCC(C)(C)OC)C)C)C=CCC(C)(C) OC; C/C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C) \C=C\C=C(/C)\C=C\C=C(/C)\C(=O)CCC(C)(C)O C)\C)\C)/C=C/CC(C)(C)OC; COC(C)(C)CCC(=O )\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C )\C=C\C=C(C)\C=C\C=C(C)\C=C\CC(C)(C)OC |
(6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E},28~{E})-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-5-one; R.g.Keto-II |
| 28154 | I7E CHEMBL1797277 ZINC000001693606 |
0 | C10 H14 | InChI=1S/C10H14/c1-10(2,3 )9-7-5-4-6-8-9/h4-8H,1-3H 3; YTZKOQUCBOVLHL-UHFFFAOYSA-N |
CC(C)(C)c1ccccc1 | tert-butylbenzene |
| 28155 | I7F | 0 | C3 H7 N O4 | InChI=1S/C3H7NO4/c4-2(1-8 -7)3(5)6/h2,7H,1,4H2,(H,5 ,6)/t2-/m0/s1; DDEVLGCTAOXXGJ-REOHCLBHSA-N |
N[C@@H](COO)C(O)=O; C(C(C(=O)O)N)OO; C([ C@@H](C(=O)O)N)OO; N[CH](COO)C(O)=O |
O-hydroxy-L-serine; (2S)-2-amino-3-hydroperoxypropanoic acid |
| 28156 | I7G | 2 | C12 H21 N O2 S | InChI=1S/C12H21NO2S/c1-3- 4-5-6-7-8-12(15)16-10-9-1 3-11(2)14/h7-8H,3-6,9-10H 2,1-2H3,(H,13,14)/b8-7+; MHEVUMKRTBGSJW-BQYQJAHWSA-N |
CCCCC\C=C\C(=O)SCCNC(C)=O; CCCCC/C=C/C(= O)SCCNC(=O)C; CCCCCC=CC(=O)SCCNC(=O)C; C CCCCC=CC(=O)SCCNC(C)=O |
~{S}-(2-acetamidoethyl) (~{E})-oct-2-enethioate; S-2-acetamidoethyl (e)-oct-2-enethioate |
| 28157 | I7H | 2 | C31 H31 Cl F N5 O3 | InChI=1S/C31H31ClFN5O3/c3 2-23-8-2-6-19-5-1-7-21(25 (19)23)27-26(33)28-22(15- 34-27)29(37-14-9-20(17-39 )24(40)16-37)36-30(35-28) 41-18-31-10-3-12-38(31)13 -4-11-31/h1-2,5-8,15,17,2 0,24,40H,3-4,9-14,16,18H2 /t20-,24-/m0/s1; RPIUZJUOPXFSFA-RDPSFJRHSA-N |
c1cc2cccc(c2c(c1)c3c(c4c(cn3)c(nc(n4)OCC 56CCCN5CCC6)N7CC[C@H]([C@H](C7)O)C=O)F)C l; O[CH]1CN(CC[CH]1C=O)c2nc(OCC34CCCN3CC C4)nc5c(F)c(ncc25)c6cccc7cccc(Cl)c67; O[ C@H]1CN(CC[C@H]1C=O)c2nc(OCC34CCCN3CCC4) nc5c(F)c(ncc25)c6cccc7cccc(Cl)c67; c1cc2 cccc(c2c(c1)c3c(c4c(cn3)c(nc(n4)OCC56CCC N5CCC6)N7CCC(C(C7)O)C=O)F)Cl; Clc1cccc2c ccc(c12)c1ncc2c(nc(nc2N2CCC(C=O)C(O)C2)O CC23CCCN3CCC2)c1F |
(3R,4R)-1-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4S,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3-hydroxypiperidine-4-carbaldehyde; (1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4S,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[4.2.0]octan-7-one |
| 28158 | I7I | 2 | C37 H47 N9 O17 P2 | InChI=1S/C37H47N9O17P2/c1 -5-19(18-6-7-22(47)25(10- 18)59-4)46-21-9-17(3)16(2 )8-20(21)44(34-28(46)35(5 3)43-37(54)42-34)11-23(48 )29(50)24(49)12-60-64(55, 56)63-65(57,58)61-13-26-3 0(51)31(52)36(62-26)45-15 -41-27-32(38)39-14-40-33( 27)45/h6-10,14-15,19,23-2 4,26,29-31,36,47-52H,5,11 -13H2,1-4H3,(H,55,56)(H,5 7,58)(H2,38,39,40)(H2,42, 43,53,54)/t19-,23+,24-,26 +,29+,30-,31-,36-/m1/s1; VAUBFXXAVOWJEY-LKEIEZFZSA-N |
CCC(c1ccc(c(c1)OC)O)N2c3cc(c(cc3N(C4=C2C (=O)NC(=O)N4)CC(C(C(COP(=O)(O)OP(=O)(O)O CC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O)C)C ; CC[CH](N1c2cc(C)c(C)cc2N(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=C 1C(=O)NC(=O)N6)c7ccc(O)c(OC)c7; CC[C@H]( c1ccc(c(c1)OC)O)N2c3cc(c(cc3N(C4=C2C(=O) NC(=O)N4)C[C@@H]([C@@H]([C@@H](COP(=O)(O )OP(=O)(O)OC[C@H]5[C@H]([C@H]([C@@H](O5) n6cnc7c6ncnc7N)O)O)O)O)O)C)C; CC[C@@H](N 1c2cc(C)c(C)cc2N(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=C1 C(=O)NC(=O)N6)c7ccc(O)c(OC)c7 |
[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[5-[(1~{R})-1-(3-methoxy-4-oxidanyl-phenyl)propyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate |
| 28159 | I7J CHEMBL1775179 ZINC000068266967 |
1 | C21 H24 F N5 O5 S | InChI=1S/C21H24FN5O5S/c1- 13(2)31-21(28)26-8-6-14(7 -9-26)32-20-16-11-25-27(1 9(16)23-12-24-20)18-5-4-1 5(10-17(18)22)33(3,29)30/ h4-5,10-14H,6-9H2,1-3H3; XTRUQJBVQBUKSQ-UHFFFAOYSA-N |
CC(C)OC(=O)N1CCC(CC1)Oc2c3cnn(c3ncn2)c4c cc(cc4F)S(=O)(=O)C; CC(C)OC(=O)N1CCC(CC1 )Oc2ncnc3n(ncc23)c4ccc(cc4F)[S](C)(=O)=O |
propan-2-yl 4-[1-(2-fluoranyl-4-methylsulfonyl-phenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate |
| 28160 | I7K CHEMBL5170819 |
7 | C20 H17 N O8 S | InChI=1S/C20H17NO8S/c22-1 6-11-3-1-2-4-12(11)17(23) 15-13(16)9-14(18(24)19(15 )25)30(28,29)21-7-5-10(6- 8-21)20(26)27/h1-4,9-10,2 4-25H,5-8H2,(H,26,27); GAZMUVGYYAVFHP-UHFFFAOYSA-N |
OC(=O)C1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4c cccc4C(=O)c3c(O)c2O; c1ccc2c(c1)C(=O)c3c c(c(c(c3C2=O)O)O)S(=O)(=O)N4CCC(CC4)C(=O )O; O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2c(O )c1O)N1CCC(CC1)C(=O)O |
1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-4-carboxylic acid |
| 28161 | I7L CHEMBL948 ZINC000000065317 |
2 | C12 H10 O2 | InChI=1S/C12H10O2/c13-12( 14)8-9-5-6-10-3-1-2-4-11( 10)7-9/h1-7H,8H2,(H,13,14 ); VIBOGIYPPWLDTI-UHFFFAOYSA-N |
O=C(O)Cc1ccc2ccccc2c1; c1ccc2cc(ccc2c1)C C(=O)O; OC(=O)Cc1ccc2ccccc2c1 |
2-naphthalen-2-ylethanoic acid |
| 28162 | I7M | 2 | C41 H47 N7 O5 | InChI=1S/C41H47N7O5/c1-24 -18-27(21-43-23-29-12-17- 38(50)46-29)41(52-3)48-40 (24)53-35-14-13-33-32(8-5 -9-34(33)35)30-6-4-7-31(2 5(30)2)39(51)47-36-15-10- 26(20-44-36)19-42-22-28-1 1-16-37(49)45-28/h4-10,15 ,18,20,28-29,35,42-43H,11 -14,16-17,19,21-23H2,1-3H 3,(H,45,49)(H,46,50)(H,44 ,47,51)/t28-,29-,35-/m0/s 1; BTEIVMDCDNSPNU-RLSUVSHZSA-N |
Cc1cc(c(nc1O[C@H]2CCc3c2cccc3c4cccc(c4C) C(=O)Nc5ccc(cn5)CNC[C@@H]6CCC(=O)N6)OC)C NC[C@@H]7CCC(=O)N7; COc1nc(O[C@H]2CCc3c2 cccc3c4cccc(C(=O)Nc5ccc(CNC[C@@H]6CCC(=O )N6)cn5)c4C)c(C)cc1CNC[C@@H]7CCC(=O)N7; Cc1cc(c(nc1OC2CCc3c2cccc3c4cccc(c4C)C(=O )Nc5ccc(cn5)CNCC6CCC(=O)N6)OC)CNCC7CCC(= O)N7; COc1nc(O[CH]2CCc3c2cccc3c4cccc(C(= O)Nc5ccc(CNC[CH]6CCC(=O)N6)cn5)c4C)c(C)c c1CNC[CH]7CCC(=O)N7 |
3-[(1~{S})-1-[6-methoxy-3-methyl-5-[[[(2~{S})-5-oxidanylidenepyrrolidin-2-yl]methylamino]methyl]pyridin-2-yl]oxy-2,3-dihydro-1~{H}-inden-4-yl]-2-methyl-~{N}-[5-[[[(2~{S})-5-oxidanylidenepyrrolidin-2-yl]methylamino]methyl]pyridin-2-yl]benzamide |
| 28163 | I7N | 4 | C24 H22 N2 O11 S | InChI=1S/C24H22N2O11S/c27 -17(28)9-15(24(34)35)25-2 3(33)11-4-3-7-26(10-11)38 (36,37)16-8-14-18(22(32)2 1(16)31)20(30)13-6-2-1-5- 12(13)19(14)29/h1-2,5-6,8 ,11,15,31-32H,3-4,7,9-10H 2,(H,25,33)(H,27,28)(H,34 ,35)/t11-,15+/m1/s1; HWQZQOYBMBRIAX-ABAIWWIYSA-N |
c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O )(=O)N4CCC[C@H](C4)C(=O)N[C@@H](CC(=O)O) C(=O)O; OC(=O)C[CH](NC(=O)[CH]1CCCN(C1)[ S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c 2O)C(O)=O; OC(=O)C[C@H](NC(=O)[C@@H]1CCC N(C1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c 3c(O)c2O)C(O)=O; c1ccc2c(c1)C(=O)c3cc(c( c(c3C2=O)O)O)S(=O)(=O)N4CCCC(C4)C(=O)NC( CC(=O)O)C(=O)O; O=S(=O)(c1cc2C(=O)c3cccc c3C(=O)c2c(O)c1O)N1CCCC(C1)C(=O)NC(CC(=O )O)C(=O)O |
N-[(3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carbonyl]-L-aspartic acid |
| 28164 | I7O CHEMBL1333950 ZINC000000410253 |
3 | C10 H9 N O2 | InChI=1S/C10H9NO2/c12-10( 13)7-11-6-5-8-3-1-2-4-9(8 )11/h1-6H,7H2,(H,12,13); WQJFIWXYPKYBTO-UHFFFAOYSA-N |
c1ccc2c(c1)ccn2CC(=O)O; OC(=O)Cn1ccc2ccc cc12 |
2-indol-1-ylethanoic acid |
| 28165 | I7P CHEMBL1241856 ZINC000085552707 |
25 | C6 H19 O27 P7 | InChI=1S/C6H19O27P7/c7-34 (8,9)27-1-2(28-35(10,11)1 2)4(30-37(16,17)18)6(32-4 0(25,26)33-39(22,23)24)5( 31-38(19,20)21)3(1)29-36( 13,14)15/h1-6H,(H,25,26)( H2,7,8,9)(H2,10,11,12)(H2 ,13,14,15)(H2,16,17,18)(H 2,19,20,21)(H2,22,23,24)/ t1-,2+,3-,4-,5+,6+; UPHPWXPNZIOZJL-KXXVROSKSA-N |
O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C( OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(OP(=O)( O)O)O; O[P](O)(=O)O[CH]1[CH](O[P](O)(O)= O)[CH](O[P](O)(O)=O)[CH](O[P](O)(=O)O[P] (O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)( O)=O; C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O )OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O )O)OP(=O)(O)O; [C@H]1([C@H](C([C@H]([C@@ H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP (=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O; O[P](O)(=O)O[C@H]1[C@@H](O[P](O)(O)=O)[ C@H](O[P](O)(O)=O)[C@@H](O[P](O)(=O)O[P] (O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O )(O)=O |
(1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate; 1D-myo-inositol 5-diphosphate 1,2,3,4,6-pentakisphosphate |
| 28166 | I7Q ZINC000021146927 |
2 | C25 H35 N O4 | InChI=1S/C25H35NO4/c1-19( 2)25(13-16-30-24(3,4)18-2 5)12-14-26(23(27)22-7-6-1 5-29-22)17-20-8-10-21(28- 5)11-9-20/h6-11,15,19H,12 -14,16-18H2,1-5H3/t25-/m1 /s1; SQGCJJXFRGWDAL-RUZDIDTESA-N |
COc1ccc(CN(CC[C@]2(CCOC(C)(C)C2)C(C)C)C( =O)c3occc3)cc1; CC(C)[C@@]1(CCOC(C1)(C)C )CCN(Cc2ccc(cc2)OC)C(=O)c3ccco3; COc1ccc (CN(CC[C]2(CCOC(C)(C)C2)C(C)C)C(=O)c3occ c3)cc1; CC(C)C1(CCN(Cc2ccc(OC)cc2)C(=O)c 2ccco2)CC(C)(C)OCC1; CC(C)C1(CCOC(C1)(C) C)CCN(Cc2ccc(cc2)OC)C(=O)c3ccco3 |
N-{2-[(4R)-2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl}-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide |
| 28167 | I7R | 8 | C22 H32 N6 O3 | InChI=1S/C22H32N6O3/c1-25 -6-12-28(13-7-25)22(23)18 -4-2-17(3-5-18)20-14-19(3 1-24-20)15-26-8-10-27(11- 9-26)16-21(29)30/h2-5,19, 23H,6-16H2,1H3,(H,29,30)/ b23-22+/t19-/m0/s1; LKQJVTBJCLEORX-CWJYSFMFSA-N |
CN1CCN(CC1)C(=N)c2ccc(cc2)C3=NO[C@H](CN4 CCN(CC4)CC(O)=O)C3; CN1CCN(CC1)C(=N)c2cc c(cc2)C3=NOC(C3)CN4CCN(CC4)CC(=O)O; [H]/ N=C(\c1ccc(cc1)C2=NO[C@@H](C2)CN3CCN(CC3 )CC(=O)O)/N4CCN(CC4)C; CN1CCN(CC1)C(=N)c 2ccc(cc2)C3=NO[CH](CN4CCN(CC4)CC(O)=O)C3 ; O=C(O)CN1CCN(CC1)CC1CC(=NO1)c1ccc(cc1) C(=N)N1CCN(C)CC1 |
(4-{[(5S)-3-{4-[(E)-imino(4-methylpiperazin-1-yl)methyl]phenyl}-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid |
| 28168 | I7S CHEMBL1650604 ZINC000000389639 |
3 | C8 H7 N O4 | InChI=1S/C8H7NO4/c1-4-2-3 -5(7(10)11)6(9-4)8(12)13/ h2-3H,1H3,(H,10,11)(H,12, 13); PHQBKLKZIXCRIX-UHFFFAOYSA-N |
Cc1ccc(c(n1)C(=O)O)C(=O)O; Cc1ccc(C(O)=O )c(n1)C(O)=O |
6-methylpyridine-2,3-dicarboxylic acid |
| 28169 | I7T ZINC000058638342 |
5 | C21 H21 I N2 O7 | InChI=1S/C21H21IN2O7/c1-2 4(2)15-9-6-7-5-8-10(22)3- 4-11(25)13(8)16(26)12(7)1 8(28)21(9,31)19(29)14(17( 15)27)20(23)30/h3-4,7,9,1 5,25,27-28,31H,5-6H2,1-2H 3,(H2,23,30)/t7-,9-,15-,2 1-/m0/s1; HTASTNARVGFMKI-UVPAEMEASA-N |
CN(C)C1C2CC3Cc4c(ccc(c4C(=O)C3=C(C2(C(=O )C(=C1O)C(=O)N)O)O)O)I; CN(C)[C@H]1[C@@H ]2C[C@@H]3Cc4c(ccc(c4C(=O)C3=C([C@@]2(C( =O)C(=C1O)C(=O)N)O)O)O)I; O=C(N)C1=C(O)C (N(C)C)C2CC4C(=C(O)C2(O)C1=O)C(=O)c3c(O) ccc(I)c3C4; CN(C)[C@H]1[C@@H]2C[C@@H]3Cc 4c(I)ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C( =C1O)C(N)=O; CN(C)[CH]1[CH]2C[CH]3Cc4c(I )ccc(O)c4C(=O)C3=C(O)[C]2(O)C(=O)C(=C1O) C(N)=O |
7-IODOTETRACYCLINE |
| 28170 | I7U CHEMBL619 ZINC000004685854 |
0 | C6 H6 N4 O2 | InChI=1S/C6H6N4O2/c1-10-4 -3(7-2-8-4)5(11)9-6(10)12 /h2H,1H3,(H,7,8)(H,9,11,1 2); GMSNIKWWOQHZGF-UHFFFAOYSA-N |
CN1c2c([nH]cn2)C(=O)NC1=O; CN1C(=O)NC(=O )c2[nH]cnc12 |
3-methyl-7~{H}-purine-2,6-dione; 3-Methylxanthine; 1076-22-8 |
| 28171 | I7V | 6 | C20 H17 N O8 S | InChI=1S/C20H17NO8S/c22-1 6-11-5-1-2-6-12(11)17(23) 15-13(16)8-14(18(24)19(15 )25)30(28,29)21-7-3-4-10( 9-21)20(26)27/h1-2,5-6,8, 10,24-25H,3-4,7,9H2,(H,26 ,27)/t10-/m1/s1; COKUEECTCYPUSI-SNVBAGLBSA-N |
OC(=O)[C@@H]1CCCN(C1)[S](=O)(=O)c2cc3C(= O)c4ccccc4C(=O)c3c(O)c2O; OC(=O)[CH]1CCC N(C1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c 3c(O)c2O; c1ccc2c(c1)C(=O)c3cc(c(c(c3C2= O)O)O)S(=O)(=O)N4CCCC(C4)C(=O)O; c1ccc2c (c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)N4 CCC[C@H](C4)C(=O)O; O=S(=O)(c1cc2C(=O)c3 ccccc3C(=O)c2c(O)c1O)N1CCCC(C1)C(=O)O |
(3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid |
| 28172 | I7W CHEMBL5289811 ZINC000008698300 |
2 | C11 H7 F O2 | InChI=1S/C11H7FO2/c12-10- 4-3-7-5-9(11(13)14)2-1-8( 7)6-10/h1-6H,(H,13,14); CYKDCZRPLWJEKA-UHFFFAOYSA-N |
c1cc(cc2c1cc(cc2)F)C(=O)O; OC(=O)c1ccc2c c(F)ccc2c1 |
6-fluoranylnaphthalene-2-carboxylic acid |
| 28173 | I7X CHEMBL1195449 |
0 | C9 H14 N2 O2 | InChI=1S/C9H14N2O2/c12-9( 13)4-2-1-3-6-11-7-5-10-8- 11/h5,7-8H,1-4,6H2,(H,12, 13); FTCIWLAWOWUQBL-UHFFFAOYSA-N |
c1cn(cn1)CCCCCC(=O)O; OC(=O)CCCCCn1ccnc1 | 6-imidazol-1-ylhexanoic acid |
| 28174 | I7Y | 7 | C45 H74 O15 | InChI=1S/C45H74O15/c1-23- 8-14-45(56-20-23)24(2)34- 31(60-45)17-30-28-7-6-26- 16-27(9-12-43(26,3)29(28) 10-13-44(30,34)4)54-15-11 -25(21-53-5)22-55-41-39(5 2)37(50)40(33(19-47)58-41 )59-42-38(51)36(49)35(48) 32(18-46)57-42/h6,23-25,2 7-42,46-52H,7-22H2,1-5H3/ t23-,24+,25-,27+,28-,29+, 30+,31+,32-,33-,34+,35-,3 6+,37-,38-,39-,40-,41-,42 -,43+,44+,45-/m1/s1; MUCLRRLHERFRKG-ZHIGRBBGSA-N |
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC (C6)OCCC(COC)COC7C(C(C(C(O7)CO)OC8C(C(C( C(O8)CO)O)O)O)O)O)C)C)C)OC1; COC[C@@H](C CO[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H ](C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C )[C@H]45)[C@@H]3CC=C2C1)CO[C@@H]7O[C@H]( CO)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H ](O)[C@H]8O)[C@H](O)[C@H]7O; C[C@@H]1CC[ C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@ ]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6 )OCC[C@H](COC)CO[C@H]7[C@@H]([C@H]([C@@H ]([C@H](O7)CO)O[C@@H]8[C@@H]([C@H]([C@@H ]([C@H](O8)CO)O)O)O)O)O)C)C)C)OC1; COC[C H](CCO[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](C [CH]5O[C]6(CC[CH](C)CO6)[CH](C)[CH]45)[C H]3CC=C2C1)CO[CH]7O[CH](CO)[CH](O[CH]8O[ CH](CO)[CH](O)[CH](O)[CH]8O)[CH](O)[CH]7 O; OC1C(O)C(O)C(CO)OC1OC1C(O)C(O)C(OC1CO )OCC(COC)CCOC1CC2=CCC3C(CCC4(C)C5C(CC34) OC3(CCC(C)CO3)C5C)C2(C)CC1 |
(2R)-2-(methoxymethyl)-4-{[(25R)-spirost-5-en-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside |
| 28175 | I7Z ZINC000000395567 |
3 | C7 H5 Cl N2 | InChI=1S/C7H5ClN2/c8-6-2- 1-5(4-9)7(10)3-6/h1-3H,10 H2; UZHALXIAWJOLLR-UHFFFAOYSA-N |
Nc1cc(Cl)ccc1C#N; c1cc(c(cc1Cl)N)C#N | 2-azanyl-4-chloranyl-benzenecarbonitrile |
| 28176 | I80 | 1 | C24 H30 F3 N3 O6 | InChI=1S/C24H30F3N3O6/c1- 23(2)17-10-30(18(32)12-35 -15-3-5-16(6-4-15)36-24(2 5,26)27)20(19(17)23)22(34 )29-14(11-31)9-13-7-8-28- 21(13)33/h3-6,13-14,17,19 -20,31H,7-12H2,1-2H3,(H,2 8,33)(H,29,34)/t13-,14-,1 7-,19-,20-/m0/s1; OINAVIUBZFOBLX-VMBFOHBNSA-N |
CC1(C)[CH]2CN([CH]([CH]12)C(=O)N[CH](CO) C[CH]3CCNC3=O)C(=O)COc4ccc(OC(F)(F)F)cc4 ; CC1(C2C1C(N(C2)C(=O)COc3ccc(cc3)OC(F)( F)F)C(=O)NC(CC4CCNC4=O)CO)C; CC1([C@@H]2 [C@H]1[C@H](N(C2)C(=O)COc3ccc(cc3)OC(F)( F)F)C(=O)N[C@@H](C[C@@H]4CCNC4=O)CO)C; C C1(C)C2C(C(=O)NC(CC3CCNC3=O)CO)N(CC21)C( =O)COc1ccc(OC(F)(F)F)cc1; CC1(C)[C@H]2CN ([C@@H]([C@@H]12)C(=O)N[C@H](CO)C[C@@H]3 CCNC3=O)C(=O)COc4ccc(OC(F)(F)F)cc4 |
(1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-{[4-(trifluoromethoxy)phenoxy]acetyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| 28177 | I81 ZINC000000819567 |
2 | C14 H20 N2 O2 | InChI=1S/C14H20N2O2/c1-18 -13-4-2-3-11(9-13)10-16-7 -5-12(6-8-16)14(15)17/h2- 4,9,12H,5-8,10H2,1H3,(H2, 15,17); WXCVYHZGCBQABJ-UHFFFAOYSA-N |
COc1cccc(CN2CCC(CC2)C(N)=O)c1; NC(=O)C1C CN(Cc2cc(OC)ccc2)CC1; COc1cccc(c1)CN2CCC (CC2)C(=O)N |
1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide |
| 28178 | I82 CHEMBL5205586 |
2 | C12 H11 N5 | InChI=1S/C12H11N5/c1-13-1 2-11-10(14-7-15-12)9(16-1 7-11)8-5-3-2-4-6-8/h2-7H, 1H3,(H,16,17)(H,13,14,15); XIEMFNUUOUPBSW-UHFFFAOYSA-N |
CNc1ncnc2c([nH]nc12)c3ccccc3; CNc1c2c(c( [nH]n2)c3ccccc3)ncn1 |
~{N}-methyl-3-phenyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine |
| 28179 | I83 | 4 | C3 H10 Cl2 N2 Pt | InChI=1S/C2H6N.CH4N.2ClH. Pt/c1-3-2;1-2;;;/h1-2H3;2 H,1H3;2*1H;/q2*-1;;;+4/p- 2; XAGGIHWWXSGPFS-UHFFFAOYSA-L |
CN[Pt](Cl)(Cl)N(C)C; CN[Pt](N(C)C)(Cl)Cl ; Cl[Pt](Cl)(NC)N(C)C |
bis(chloranyl)-(dimethylamino)-(methylamino)platinum; trans-dimethylamine methylamine dichlorido platinum(II) |
| 28180 | I84 CHEMBL240719 DB01689 ZINC000002046816 |
2 | C19 H22 N2 O5 S | InChI=1S/C19H22N2O5S/c1-1 2-6-4-5-7-15(12)10-17(22) 21-16-8-13(2)19(14(3)9-16 )27(25,26)20-11-18(23)24/ h4-9,20H,10-11H2,1-3H3,(H ,21,22)(H,23,24); CJKKMQCZOLCXAM-UHFFFAOYSA-N |
O=C(Nc1cc(c(c(c1)C)S(=O)(=O)NCC(=O)O)C)C c2ccccc2C; Cc1ccccc1CC(=O)Nc2cc(c(c(c2)C )S(=O)(=O)NCC(=O)O)C; Cc1ccccc1CC(=O)Nc2 cc(C)c(c(C)c2)[S](=O)(=O)NCC(O)=O |
[2,6-DIMETHYL-4-(2-O-TOLYL-ACETYLAMINO)-BENZENESULFONYL]-GLYCINE; INHIBITOR IDD 384 |
| 28181 | I85 ZINC000073240294 |
1 | C24 H22 F3 N5 O2 | InChI=1S/C24H22F3N5O2/c25 -24(26,27)16-4-1-3-15(9-1 6)21(33)32-19-10-14(5-8-2 9-19)18-11-17-20(31-18)23 (13-30-22(17)34)6-2-7-28- 12-23/h1,3-5,8-11,28,31H, 2,6-7,12-13H2,(H,30,34)(H ,29,32,33)/t23-/m0/s1; FEVPBNYNYKIJAR-QHCPKHFHSA-N |
FC(F)(F)c1cccc(c1)C(=O)Nc2cc(ccn2)c3[nH] c4c(c3)C(=O)NC[C]45CCCNC5; FC(F)(F)c1ccc c(c1)C(=O)Nc2nccc(c2)c5nc3c(C(=O)NCC34CN CCC4)c5; c1cc(cc(c1)C(F)(F)F)C(=O)Nc2cc( ccn2)c3cc4c([nH]3)C5(CCCNC5)CNC4=O; c1cc (cc(c1)C(F)(F)F)C(=O)Nc2cc(ccn2)c3cc4c([ nH]3)[C@]5(CCCNC5)CNC4=O; FC(F)(F)c1cccc (c1)C(=O)Nc2cc(ccn2)c3[nH]c4c(c3)C(=O)NC [C@@]45CCCNC5 |
N-{4-[(3S)-4'-oxo-1',4',5',6'-tetrahydrospiro[piperidine-3,7'-pyrrolo[3,2-c]pyridin]-2'-yl]pyridin-2-yl}-3-(trifluoromethyl)benzamide |
| 28182 | I87 CHEMBL5014033 ZINC000040105633 |
1 | C9 H20 N2 O3 S | InChI=1S/C9H20N2O3S/c1-8( 2)10(4)15(12,13)11-5-6-14 -9(3)7-11/h8-9H,5-7H2,1-4 H3/t9-/m0/s1; XYVINBFQYYSZBX-VIFPVBQESA-N |
CC(C)N(C)[S](=O)(=O)N1CCO[CH](C)C1; CC1C N(CCO1)S(=O)(=O)N(C)C(C)C; C[C@H]1CN(CCO 1)S(=O)(=O)N(C)C(C)C; CC(C)N(C)[S](=O)(= O)N1CCO[C@@H](C)C1 |
(2S)-N,2-dimethyl-N-(propan-2-yl)morpholine-4-sulfonamide |
| 28183 | I88 CHEMBL5194823 |
1 | C23 H37 N3 O7 | InChI=1S/C23H37N3O7/c1-14 (2)12-18(25-22(31)20(29)1 7(24)6-4-5-11-27)21(30)26 -19(23(32)33-3)13-15-7-9- 16(28)10-8-15/h7-10,14,17 -20,27-29H,4-6,11-13,24H2 ,1-3H3,(H,25,31)(H,26,30) /t17-,18+,19+,20+/m1/s1; LCFWQIPNOMDXPJ-FYQPLNBISA-N |
COC(=O)[CH](Cc1ccc(O)cc1)NC(=O)[CH](CC(C )C)NC(=O)[CH](O)[CH](N)CCCCO; COC(=O)[C@ H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O )[C@@H](O)[C@H](N)CCCCO; CC(C)C[C@@H](C( =O)N[C@@H](Cc1ccc(cc1)O)C(=O)OC)NC(=O)[C @H]([C@@H](CCCCO)N)O; CC(C)CC(C(=O)NC(Cc 1ccc(cc1)O)C(=O)OC)NC(=O)C(C(CCCCO)N)O |
methyl (2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-azanyl-2,7-bis(oxidanyl)heptanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate |
| 28184 | I8A ZINC000170015545 |
4 | C12 H22 N2 O | InChI=1S/C12H22N2O/c1-11( 2)8-14(12(11,3)4)10(15)13 -7-9-5-6-9/h9H,5-8H2,1-4H 3,(H,13,15); SMWGIHJAGGUFFL-UHFFFAOYSA-N |
CC1(CN(C1(C)C)C(=O)NCC2CC2)C; CC1(C)N(CC 1(C)C)C(=O)NCC1CC1; CC1(C)CN(C(=O)NCC2CC 2)C1(C)C |
N-(cyclopropylmethyl)-2,2,3,3-tetramethylazetidine-1-carboxamide |
| 28185 | I8B CHEMBL4451852 |
1 | C24 H28 N4 O4 S | InChI=1S/C24H28N4O4S/c1-1 6-11-12-22(19-10-6-5-9-18 (16)19)33(31,32)28-20(13- 14-25)24(30)27-21(23(26)2 9)15-17-7-3-2-4-8-17/h2-1 2,20-21,28H,13-15,25H2,1H 3,(H2,26,29)(H,27,30)/t20 -,21-/m0/s1; VTNCZBXJSGKDLS-SFTDATJTSA-N |
Cc1ccc(c2c1cccc2)S(=O)(=O)NC(CCN)C(=O)NC (Cc3ccccc3)C(=N)O; Cc1ccc(c2ccccc12)[S]( =O)(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc3ccccc 3)C(O)=N; [H]/N=C(/[C@H](Cc1ccccc1)NC(=O )[C@H](CCN)NS(=O)(=O)c2ccc(c3c2cccc3)C)\ O; Cc1ccc(c2ccccc12)[S](=O)(=O)N[CH](CCN )C(=O)N[CH](Cc3ccccc3)C(O)=N |
(2~{S})-2-[[(2~{S})-4-azanyl-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanoyl]amino]-3-phenyl-propanimidic acid |
| 28186 | I8D CHEMBL1301837 ZINC000000140258 |
3 | C11 H12 Cl N O S | InChI=1S/C11H12ClNOS/c12- 10-3-1-9(2-4-10)11(14)13- 5-7-15-8-6-13/h1-4H,5-8H2; PIZZAODWSORPSH-UHFFFAOYSA-N |
c1cc(ccc1C(=O)N2CCSCC2)Cl; Clc1ccc(cc1)C (=O)N2CCSCC2; O=C(c1ccc(Cl)cc1)N1CCSCC1 |
(4-chlorophenyl)(thiomorpholin-4-yl)methanone |
| 28187 | I8E CHEMBL2387541 DB11755 ZINC000005649505 |
20 | C19 H26 O2 | InChI=1S/C19H26O2/c1-5-6- 13-10-16(20)18-14-9-12(2) 7-8-15(14)19(3,4)21-17(18 )11-13/h9-11,14-15,20H,5- 8H2,1-4H3/t14-,15-/m1/s1; ZROLHBHDLIHEMS-HUUCEWRRSA-N |
CCCc1cc(c2c(c1)OC(C3C2C=C(CC3)C)(C)C)O; CCCc1cc(c2c(c1)OC([C@H]3[C@H]2C=C(CC3)C) (C)C)O; CCCc1cc2OC(C)(C)C3CCC(C)=CC3c2c( O)c1; CCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C (C)(C)Oc2c1; CCCc1cc(O)c2[CH]3C=C(C)CC[C H]3C(C)(C)Oc2c1 |
Tetrahydrocannabivarin; (6aR,10aR)-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-ol; THCV; THV; O-4394; GWP42004 |
| 28188 | I8F | 2 | C24 H34 N2 O4 | InChI=1S/C24H34N2O4/c27-2 2(15-14-18-9-3-1-4-10-18) 26-16-8-7-13-21(26)23(28) 25-20(24(29)30)17-19-11-5 -2-6-12-19/h2,5-6,11-12,1 8,20-21H,1,3-4,7-10,13-17 H2,(H,25,28)(H,29,30)/t20 -,21-/m0/s1; XVAOXPXEZULIIX-SFTDATJTSA-N |
OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCCN 2C(=O)CCC3CCCCC3; OC(=O)[CH](Cc1ccccc1)N C(=O)[CH]2CCCCN2C(=O)CCC3CCCCC3; c1ccc(c c1)CC(C(=O)O)NC(=O)C2CCCCN2C(=O)CCC3CCCC C3; c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@@H ]2CCCCN2C(=O)CCC3CCCCC3 |
(2~{S})-2-[[(2~{S})-1-(3-cyclohexylpropanoyl)piperidin-2-yl]carbonylamino]-3-phenyl-propanoic acid |
| 28189 | I8G ZINC000000316079 |
5 | C12 H14 F N O2 | InChI=1S/C12H14FNO2/c13-1 0-3-5-11(6-4-10)16-9-12(1 5)14-7-1-2-8-14/h3-6H,1-2 ,7-9H2; AJVMKMWCEVOBPX-UHFFFAOYSA-N |
O=C(COc1ccc(F)cc1)N1CCCC1; c1cc(ccc1OCC( =O)N2CCCC2)F; Fc1ccc(OCC(=O)N2CCCC2)cc1 |
2-(4-fluorophenoxy)-1-(pyrrolidin-1-yl)ethan-1-one |
| 28190 | I8H | 1 | C28 H48 N6 O6 | InChI=1S/C28H48N6O6/c1-26 (2,3)20(32-25(40)33-27(4, 5)6)24(39)34-13-15-17(28( 15,7)8)18(34)22(37)31-16( 19(35)23(38)29-9)12-14-10 -11-30-21(14)36/h14-20,35 H,10-13H2,1-9H3,(H,29,38) (H,30,36)(H,31,37)(H2,32, 33,40)/t14-,15-,16-,17-,1 8-,19+,20+/m0/s1; VFDRLCYAHUFIDR-ZYRLFZHTSA-N |
CNC(=O)[C@H](O)[C@H](C[C@@H]1CCNC1=O)NC( =O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC (=O)NC(C)(C)C)C(C)(C)C)C3(C)C; CC1(C2C1C (N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C( =O)NC(CC3CCNC3=O)C(C(=O)NC)O)C; CNC(=O)[ CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH]2[CH] 3[CH](CN2C(=O)[CH](NC(=O)NC(C)(C)C)C(C)( C)C)C3(C)C; CC1([C@@H]2[C@H]1[C@H](N(C2) C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)C(=O )N[C@@H](C[C@@H]3CCNC3=O)[C@H](C(=O)NC)O )C |
(1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-~{N}-[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| 28191 | I8J ZINC000336265005 |
2 | C9 H14 F N O2 S | InChI=1S/C9H14FNO2S/c1-9( 4-5-9)14(12,13)11-6-2-3-8 (10)7-11/h3H,2,4-7H2,1H3; USHLSOPQTSXCNW-UHFFFAOYSA-N |
CC1(CC1)S(=O)(=O)N2CCC=C(C2)F; CC1(CC1)[ S](=O)(=O)N2CCC=C(F)C2; FC=1CN(CCC=1)S(= O)(=O)C1(C)CC1 |
5-fluoro-1-(1-methylcyclopropane-1-sulfonyl)-1,2,3,6-tetrahydropyridine |
| 28192 | I8K | 1 | C35 H55 B N O6 | InChI=1S/C35H55BNO6/c1-22 (4-11-32(40)37-18-14-27(1 5-19-37)43-26-7-5-24(6-8- 26)36(41)42)28-9-10-29-33 -30(13-17-35(28,29)3)34(2 )16-12-25(38)20-23(34)21- 31(33)39/h5-8,22-23,25,27 -31,33,36,38-39,41-42H,4, 9-21H2,1-3H3/t22-,23+,25- ,28-,29+,30+,31+,33+,34+, 35-/m1/s1; PHWWHXAZUYBGQF-KSZJEZMCSA-N |
C[C@H](CCC(=O)N1CCC(CC1)Oc2ccc(cc2)[BH]( O)O)[C@H]3CC[C@H]4[C@@H]5[C@@H](O)C[C@@H ]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C; [B H](c1ccc(cc1)OC2CCN(CC2)C(=O)CCC(C)C3CCC 4C3(CCC5C4C(CC6C5(CCC(C6)O)C)O)C)(O)O; [ BH](c1ccc(cc1)OC2CCN(CC2)C(=O)CC[C@@H](C )[C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4[C@ H](C[C@H]6[C@@]5(CC[C@H](C6)O)C)O)C)(O)O ; C[CH](CCC(=O)N1CCC(CC1)Oc2ccc(cc2)[BH] (O)O)[CH]3CC[CH]4[CH]5[CH](O)C[CH]6C[CH] (O)CC[C]6(C)[CH]5CC[C]34C |
[4-[1-[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]piperidin-4-yl]oxyphenyl]-bis(oxidanyl)-$l^{4}-borane |
| 28193 | I8L ZINC000003874616 |
7 | C7 H6 O4 | InChI=1S/C7H6O4/c8-6-3-4- 5(11-6)1-2-10-7(4)9/h1,3, 7,9H,2H2/t7-/m0/s1; ZRWPUFFVAOMMNM-ZETCQYMHSA-N |
C1C=C2C(=CC(=O)O2)[C@H](O1)O; C1C=C2C(=C C(=O)O2)C(O1)O; O[C@H]1OCC=C2OC(=O)C=C12 ; O[CH]1OCC=C2OC(=O)C=C12 |
(4~{S})-4-oxidanyl-4,6-dihydrofuro[3,2-c]pyran-2-one |
| 28194 | I8M CHEMBL5197011 ZINC000021953114 |
4 | C11 H15 N O2 | InChI=1S/C11H15NO2/c13-11 -4-2-1-3-10(11)9-12-5-7-1 4-8-6-12/h1-4,13H,5-9H2; OYLIEVIKIUHKTG-UHFFFAOYSA-N |
Oc1ccccc1CN1CCOCC1; Oc1ccccc1CN2CCOCC2; c1ccc(c(c1)CN2CCOCC2)O |
2-[(morpholin-4-yl)methyl]phenol |
| 28195 | I8N | 1 | C19 H21 N O3 S | InChI=1S/C19H21NO3S/c1-12 -5-7-14-17(9-12)24-18(20- 14)8-6-13-10-15(21-2)19(2 3-4)16(11-13)22-3/h5,7,9- 11H,6,8H2,1-4H3; BIJJBJQMSGHUPX-UHFFFAOYSA-N |
COc1cc(CCc2sc3cc(C)ccc3n2)cc(OC)c1OC; Cc 1ccc2c(c1)sc(n2)CCc3cc(c(c(c3)OC)OC)OC |
6-methyl-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzothiazole |
| 28196 | I8P ZINC000096085264 |
47 | C6 H20 O30 P8 | InChI=1S/C6H20O30P8/c7-37 (8,9)29-1-2(30-38(10,11)1 2)5(33-43(25,26)35-41(19, 20)21)4(32-40(16,17)18)6( 3(1)31-39(13,14)15)34-44( 27,28)36-42(22,23)24/h1-6 H,(H,25,26)(H,27,28)(H2,7 ,8,9)(H2,10,11,12)(H2,13, 14,15)(H2,16,17,18)(H2,19 ,20,21)(H2,22,23,24)/t1-, 2-,3-,4-,5+,6-/m1/s1; HHQOOERQSFJGEP-SLWYWOEDSA-N |
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)OP(=O)( O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O )(O)O)OP(=O)(O)O; O=P(O)(O)OC1C(OP(=O)(O )O)C(OP(=O)(O)O)C(OP(=O)(O)OP(=O)(O)O)C( OP(=O)(O)O)C1OP(=O)(OP(=O)(O)O)O; [C@@H] 1([C@H](C([C@H]([C@@H](C1OP(=O)(O)O)OP(= O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP (=O)(O)OP(=O)(O)O)OP(=O)(O)O; O[P](O)(=O )O[C@H]1[C@@H](O[P](O)(O)=O)[C@@H](O[P]( O)(=O)O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C @@H](O[P](O)(=O)O[P](O)(O)=O)[C@@H]1O[P] (O)(O)=O; O[P](O)(=O)O[CH]1[CH](O[P](O)( O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH](O [P](O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O )[CH]1O[P](O)(O)=O |
(1R,3S,4R,5S,6R)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)]; 1D-myo-inositol 1,5-bisdiphosphate 2,3,4,6-tetrakisphosphate |
| 28197 | I8Q | 3 | C14 H9 N O6 S | InChI=1S/C14H9NO6S/c15-11 -10-8(5-9(14(11)18)22(19, 20)21)12(16)6-3-1-2-4-7(6 )13(10)17/h1-5,18H,15H2,( H,19,20,21); CDACXRLIDPHNCR-UHFFFAOYSA-N |
O=S(=O)(O)c1cc2C(=O)c3ccccc3C(=O)c2c(N)c 1O; c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)N)O) S(=O)(=O)O; Nc1c(O)c(cc2C(=O)c3ccccc3C(= O)c12)[S](O)(=O)=O |
4-amino-3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid |
| 28198 | I8R | 4 | C19 H21 N O5 S | InChI=1S/C19H21NO5S/c1-22 -14-7-5-11(9-13(14)21)6-8 -16-20-12-10-15(23-2)17(2 4-3)18(25-4)19(12)26-16/h 5,7,9-10,21H,6,8H2,1-4H3; AGSIMEHHCHGERU-UHFFFAOYSA-N |
COc1ccc(cc1O)CCc2nc3cc(c(c(c3s2)OC)OC)OC ; COc1ccc(CCc2sc3c(OC)c(OC)c(OC)cc3n2)cc 1O |
2-methoxy-5-[2-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)ethyl]phenol |
| 28199 | I8T CHEMBL4789279 |
2 | C16 H14 N6 O5 | InChI=1S/C16H14N6O5/c17-1 6-21-12-11(14(25)22-16)18 -6-10(19-12)13(24)20-9(15 (26)27)5-7-1-3-8(23)4-2-7 /h1-4,6,9,23H,5H2,(H,20,2 4)(H,26,27)(H3,17,19,21,2 2,25)/t9-/m0/s1; BYYDVPCOJAQWPZ-VIFPVBQESA-N |
NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[CH](Cc3ccc( O)cc3)C(O)=O; NC1=Nc2nc(cnc2C(=O)N1)C(=O )N[C@@H](Cc3ccc(O)cc3)C(O)=O; c1cc(ccc1C [C@@H](C(=O)O)NC(=O)c2cnc3c(n2)N=C(NC3=O )N)O; c1cc(ccc1CC(C(=O)O)NC(=O)c2cnc3c(n 2)N=C(NC3=O)N)O |
(2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-3-(4-hydroxyphenyl)propanoic acid; (2-amino-4-oxo-3,4-dihydropteridine-7-carbonyl)-L-tyrosine |
| 28200 | I8U CHEMBL5221239 |
5 | C14 H8 O6 S | InChI=1S/C14H8O6S/c15-11- 5-9-10(6-12(11)21(18,19)2 0)14(17)8-4-2-1-3-7(8)13( 9)16/h1-6,15H,(H,18,19,20 ); PHPXXDWAMNINMC-UHFFFAOYSA-N |
Oc1cc2C(=O)c3ccccc3C(=O)c2cc1[S](O)(=O)= O; O=S(=O)(O)c1cc2c(cc1O)C(=O)c1ccccc1C2 =O; c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)S(=O) (=O)O)O |
3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid |