Search Ligand
Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 5401 | 4FL CHEMBL3274310 ZINC000013283576 |
3 | C8 H7 N3 | InChI=1S/C8H7N3/c1-3-9-4- 2-7(1)8-10-5-6-11-8/h1-6H ,(H,10,11); QWZSAEUNIBEKIZ-UHFFFAOYSA-N |
[nH]1ccnc1c2ccncc2; c1cnccc1c2[nH]ccn2; c1c(ccnc1)c2nccn2 |
4-(1H-imidazol-2-yl)pyridine |
| 5402 | 4FM ZINC000000340313 |
1 | C10 H9 Cl N4 O2 | InChI=1S/C10H9ClN4O2/c11- 7-3-1-6(2-4-7)5-13-10(16) 8-9(12)15-17-14-8/h1-4H,5 H2,(H2,12,15)(H,13,16); WIWIWZDRJHCWJZ-UHFFFAOYSA-N |
c1cc(ccc1CNC(=O)c2c(non2)N)Cl; Nc1nonc1C (=O)NCc2ccc(Cl)cc2; c1c(ccc(c1)Cl)CNC(c2 c(non2)N)=O |
4-amino-N-(4-chlorobenzyl)-1,2,5-oxadiazole-3-carboxamide |
| 5403 | 4FN ZINC000584904890 |
1 | C26 H31 N3 O3 | InChI=1S/C26H31N3O3/c1-25 (2,3)19-10-7-9-18(15-19)2 3(30)27-17-26(13-5-4-6-14 -26)28-24(31)20-11-8-12-2 2-21(20)16-32-29-22/h7-12 ,15-16H,4-6,13-14,17H2,1- 3H3,(H,27,30)(H,28,31); HBQXFVMSOMIMBK-UHFFFAOYSA-N |
CC(C)(C)c1cccc(c1)C(=O)NCC2(CCCCC2)NC(=O )c3cccc4c3con4; CC(C)(C)c1cccc(c1)C(=O)N CC2(CCCCC2)NC(=O)c3cccc4nocc34; N(C1(CCC CC1)CNC(c2cccc(c2)C(C)(C)C)=O)C(c4cccc3c 4con3)=O |
N-(1-{[(3-tert-butylbenzoyl)amino]methyl}cyclohexyl)-2,1-benzoxazole-4-carboxamide |
| 5404 | 4FO CHEMBL102493 ZINC000053122793 |
0 | C4 H10 N2 O2 | InChI=1S/C4H10N2O2/c5-2-1 -3(6)4(7)8/h3H,1-2,5-6H2, (H,7,8)/t3-/m1/s1; OGNSCSPNOLGXSM-GSVOUGTGSA-N |
NCC[C@@H](N)C(O)=O; NCC[CH](N)C(O)=O; C( CN)C(C(=O)O)N; C(CN)[C@H](C(=O)O)N; NC(C CN)C(=O)O |
(2R)-2,4-diaminobutanoic acid |
| 5405 | 4FP CHEMBL144527 DB07110 ZINC000002512916 |
1 | C12 H16 F N | InChI=1S/C12H16FN/c13-12- 3-1-10(2-4-12)9-11-5-7-14 -8-6-11/h1-4,11,14H,5-9H2; JLAKCHGEEBPDQI-UHFFFAOYSA-N |
c1cc(ccc1CC2CCNCC2)F; Fc1ccc(CC2CCNCC2)c c1; Fc1ccc(cc1)CC2CCNCC2 |
4-(4-FLUOROBENZYL)PIPERIDINE |
| 5406 | 4FQ CHEMBL4785454 |
2 | C28 H25 N5 O8 S2 | InChI=1S/C28H25N5O8S2/c1- 15(2)27(34)25-20(32-33-11 -4-3-8-21(25)33)13-16-6-5 -7-17(12-16)30-31-19-10-9 -18-22(42(36,37)38)14-23( 43(39,40)41)26(29)24(18)2 8(19)35/h3-12,14-15,35H,1 3,29H2,1-2H3,(H,36,37,38) (H,39,40,41)/b31-30+; DDUSPQQMFMSMNK-NVQSTNCTSA-N |
CC(C)C(=O)c1c2ccccn2nc1Cc3cccc(c3)N=Nc4c cc5c(cc(c(c5c4O)N)S(=O)(=O)O)S(=O)(=O)O; CC(C)C(=O)c1c2ccccn2nc1Cc3cccc(c3)/N=N/ c4ccc5c(cc(c(c5c4O)N)S(=O)(=O)O)S(=O)(=O )O; CC(C)C(=O)c1c(Cc2cccc(c2)N=Nc3ccc4c( cc(c(N)c4c3O)[S](O)(=O)=O)[S](O)(=O)=O)n n5ccccc15; CC(C)C(c2c1n(cccc1)nc2Cc3cccc (c3)\N=N\c5ccc4c(S(O)(=O)=O)cc(c(c4c5O)N )S(O)(=O)=O)=O |
4-amino-5-hydroxy-6-[(E)-(3-{[3-(2-methylpropanoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl}phenyl)diazenyl]naphthalene-1,3-disulfonic acid |
| 5407 | 4FR ZINC000034285225 |
1 | C34 H34 Cl N7 O3 | InChI=1S/C34H34ClN7O3/c1- 20-28-19-37-32(39-29-9-8- 21(16-31(29)45-3)34(44)38 -24-10-12-41(2)13-11-24)1 8-30(28)42(40-20)25-15-22 (14-23(35)17-25)26-6-4-5- 7-27(26)33(36)43/h4-9,14- 19,24H,10-13H2,1-3H3,(H2, 36,43)(H,37,39)(H,38,44); CQZVQAYBJDSPFL-UHFFFAOYSA-N |
COc1cc(ccc1Nc2cc3n(nc(C)c3cn2)c4cc(Cl)cc (c4)c5ccccc5C(N)=O)C(=O)NC6CCN(C)CC6; O= C(N)c1ccccc1c2cc(cc(Cl)c2)n6nc(c3c6cc(nc 3)Nc5ccc(C(=O)NC4CCN(C)CC4)cc5OC)C; Cc1c 2cnc(cc2n(n1)c3cc(cc(c3)Cl)c4ccccc4C(=O) N)Nc5ccc(cc5OC)C(=O)NC6CCN(CC6)C |
3'-chloro-5'-[6-({2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl}amino)-3-methyl-1H-pyrazolo[4,3-c]pyridin-1-yl]biphenyl-2-carboxamide; 3'-Chloro-5'-{6-[2-methoxy-4-(1-methyl-piperidin-4-ylcarbamoyl)-phenylamino]-3-methyl-pyrazolo[4,3-c]pyridin-1-yl}-biphenyl-2-carboxylic acid amide |
| 5408 | 4FS CHEMBL80298 ZINC000000039224 |
6 | C9 H8 N2 | InChI=1S/C9H8N2/c10-8-5-7 -3-1-2-4-9(7)11-6-8/h1-6H ,10H2; SVNCRRZKBNSMIV-UHFFFAOYSA-N |
Nc1cnc2ccccc2c1; c1ccc2c(c1)cc(cn2)N; c2 c(N)cc1ccccc1n2 |
quinolin-3-amine |
| 5409 | 4FT CHEMBL1650268 ZINC000000404458 |
1 | C8 H6 N2 | InChI=1S/C8H6N2/c1-2-4-8- 6-10-9-5-7(8)3-1/h1-6H; LFSXCDWNBUNEEM-UHFFFAOYSA-N |
c2c1ccccc1cnn2; c1ccc2cnncc2c1 | phthalazine |
| 5410 | 4FU ZINC000000122700 |
0 | C8 H12 O4 | InChI=1S/C8H12O4/c9-7(10) 5-3-1-2-4-6(5)8(11)12/h5- 6H,1-4H2,(H,9,10)(H,11,12 )/t5-,6+; QSAWQNUELGIYBC-OLQVQODUSA-N |
OC(=O)[CH]1CCCC[CH]1C(O)=O; C(=O)(O)C1C( CCCC1)C(O)=O; C1CC[C@@H]([C@@H](C1)C(=O) O)C(=O)O; OC(=O)[C@@H]1CCCC[C@@H]1C(O)=O ; C1CCC(C(C1)C(=O)O)C(=O)O |
(1R,2S)-cyclohexane-1,2-dicarboxylic acid |
| 5411 | 4FV ZINC000584905039 |
1 | C8 H12 N4 O3 | InChI=1S/C8H12N4O3/c9-7-6 (11-15-12-7)8(14)10-4-1-2 -5(13)3-4/h4-5,13H,1-3H2, (H2,9,12)(H,10,14)/t4-,5+ /m1/s1; UDKGUOUTPCVPOO-UHNVWZDZSA-N |
C1CC(CC1NC(=O)c2c(non2)N)O; C1C[C@@H](C[ C@@H]1NC(=O)c2c(non2)N)O; Nc1nonc1C(=O)N [CH]2CC[CH](O)C2; Nc1nonc1C(=O)N[C@@H]2C C[C@H](O)C2; c1(c(non1)N)C(=O)NC2CCC(C2) O |
4-amino-N-[(1R,3S)-3-hydroxycyclopentyl]-1,2,5-oxadiazole-3-carboxamide |
| 5412 | 4FW DB03386 ZINC000000057328 |
2 | C11 H11 F N2 O2 | InChI=1S/C11H11FN2O2/c12- 7-2-1-3-9-10(7)6(5-14-9)4 -8(13)11(15)16/h1-3,5,8,1 4H,4,13H2,(H,15,16)/t8-/m 0/s1; DEBQMEYEKKWIKC-QMMMGPOBSA-N |
O=C(O)C(N)Cc2c1c(F)cccc1nc2; c1cc2c(c(c1 )F)c(c[nH]2)CC(C(=O)O)N; N[CH](Cc1c[nH]c 2cccc(F)c12)C(O)=O; c1cc2c(c(c1)F)c(c[nH ]2)C[C@@H](C(=O)O)N; N[C@@H](Cc1c[nH]c2c ccc(F)c12)C(O)=O |
4-FLUOROTRYPTOPHANE |
| 5413 | 4FX | 1 | C14 H15 N3 O2 | InChI=1S/C14H15N3O2/c1-19 -12-5-3-2-4-10(12)8-16-13 -7-6-11(9-17-13)14(15)18/ h2-7,9H,8H2,1H3,(H2,15,18 )(H,16,17); OZFDPNFXJQTLGG-UHFFFAOYSA-N |
c2cc(CNc1ccc(cn1)C(=O)N)c(cc2)OC; COc1cc ccc1CNc2ccc(cn2)C(N)=O; COc1ccccc1CNc2cc c(cn2)C(=O)N |
6-[(2-methoxybenzyl)amino]pyridine-3-carboxamide |
| 5414 | 4FY CHEMBL1230282 ZINC000058626951 |
1 | C15 H15 N3 O4 | InChI=1S/C15H15N3O4/c19-1 4(18-6-8-22-9-7-18)11-12( 15(20)21)17-13(16-11)10-4 -2-1-3-5-10/h1-5H,6-9H2,( H,16,17)(H,20,21); VLPLWGMKNLKROX-UHFFFAOYSA-N |
OC(=O)c1[nH]c(nc1C(=O)N2CCOCC2)c3ccccc3; c1ccc(cc1)c2[nH]c(c(n2)C(=O)N3CCOCC3)C( =O)O; O=C(c2nc(c1ccccc1)nc2C(=O)O)N3CCOC C3 |
4-(MORPHOLIN-4-YLCARBONYL)-2-PHENYL-1H-IMIDAZOLE-5-CARBOXYLIC ACID |
| 5415 | 4FZ ZINC000004502579 |
2 | C8 H8 N2 O | InChI=1S/C8H8N2O/c9-8(10) 7-3-1-6(5-11)2-4-7/h1-5H, (H3,9,10); WMFQLLSIPXELTN-UHFFFAOYSA-N |
c1cc(ccc1C=O)C(=N)N; NC(=N)c1ccc(C=O)cc1 ; [H]/N=C(\c1ccc(cc1)C=O)/N |
4-formylbenzenecarboximidamide; 4-formylbenzimidamide |
| 5416 | 4G0 ZINC000584905024 |
1 | C15 H18 N4 O | InChI=1S/C15H18N4O/c1-19( 2)13-5-3-4-11(8-13)9-17-1 4-7-6-12(10-18-14)15(16)2 0/h3-8,10H,9H2,1-2H3,(H2, 16,20)(H,17,18); RDIFHHLWNIKHIH-UHFFFAOYSA-N |
c1cc(cc(c1)N(C)C)CNc2ccc(cn2)C(=O)N; CN( C)c1cccc(CNc2ccc(cn2)C(N)=O)c1; CN(C)c1c ccc(c1)CNc2ccc(cn2)C(=O)N |
6-{[3-(dimethylamino)benzyl]amino}pyridine-3-carboxamide |
| 5417 | 4G1 ZINC000584904966 |
1 | C22 H23 N3 O3 | InChI=1S/C22H23N3O3/c1-15 -6-4-7-16(12-15)20(26)23- 14-22(10-2-3-11-22)24-21( 27)17-8-5-9-19-18(17)13-2 8-25-19/h4-9,12-13H,2-3,1 0-11,14H2,1H3,(H,23,26)(H ,24,27); MHXAYWIKTBXLMI-UHFFFAOYSA-N |
Cc1cccc(c1)C(=O)NCC2(CCCC2)NC(=O)c3cccc4 c3con4; c1cc(cc(c1)C)C(=O)NCC2(CCCC2)NC( c4cccc3c4con3)=O; Cc1cccc(c1)C(=O)NCC2(C CCC2)NC(=O)c3cccc4nocc34 |
N-(1-{[(3-methylbenzoyl)amino]methyl}cyclopentyl)-2,1-benzoxazole-4-carboxamide |
| 5418 | 4G2 CHEMBL1230284 ZINC000041272047 |
1 | C11 H9 Cl N2 O2 | InChI=1S/C11H9ClN2O2/c1-6 -9(11(15)16)14-10(13-6)7- 3-2-4-8(12)5-7/h2-5H,1H3, (H,13,14)(H,15,16); AZJGRTCDZBQXFC-UHFFFAOYSA-N |
Clc1cccc(c1)c2nc(c(n2)C)C(=O)O; Cc1c(nc( [nH]1)c2cccc(c2)Cl)C(=O)O; Cc1[nH]c(nc1C (O)=O)c2cccc(Cl)c2 |
2-(3-CHLORO-PHENYL)-5-METHYL-1H-IMIDAZOLE-4-CARBOXYLIC ACID |
| 5419 | 4G3 | 1 | C13 H13 N3 O2 | InChI=1S/C13H13N3O2/c14-1 3(18)10-4-5-12(16-8-10)15 -7-9-2-1-3-11(17)6-9/h1-6 ,8,17H,7H2,(H2,14,18)(H,1 5,16); WNJXCRUMIMMAQO-UHFFFAOYSA-N |
NC(=O)c1ccc(NCc2cccc(O)c2)nc1; c1cc(cc(c 1)O)CNc2ccc(cn2)C(=O)N |
6-[(3-hydroxybenzyl)amino]pyridine-3-carboxamide |
| 5420 | 4G4 ZINC000584905002 |
1 | C15 H18 N4 O | InChI=1S/C15H18N4O/c1-19( 2)13-6-4-3-5-11(13)9-17-1 4-8-7-12(10-18-14)15(16)2 0/h3-8,10H,9H2,1-2H3,(H2, 16,20)(H,17,18); OQZMUCDXSPWFIT-UHFFFAOYSA-N |
CN(C)c1ccccc1CNc2ccc(cn2)C(=O)N; c2cc(CN c1ccc(cn1)C(=O)N)c(cc2)N(C)C; CN(C)c1ccc cc1CNc2ccc(cn2)C(N)=O |
6-{[2-(dimethylamino)benzyl]amino}pyridine-3-carboxamide |
| 5421 | 4G5 CHEMBL1230285 ZINC000058626952 |
1 | C14 H14 N4 O4 | InChI=1S/C14H14N4O4/c1-18 (7-9(15)19)13(20)10-11(14 (21)22)17-12(16-10)8-5-3- 2-4-6-8/h2-6H,7H2,1H3,(H2 ,15,19)(H,16,17)(H,21,22); IKAWXRIWROBKBL-UHFFFAOYSA-N |
CN(CC(=O)N)C(=O)c1c([nH]c(n1)c2ccccc2)C( =O)O; O=C(N)CN(C(=O)c2nc(c1ccccc1)nc2C(= O)O)C; CN(CC(N)=O)C(=O)c1nc([nH]c1C(O)=O )c2ccccc2 |
4-[(2-amino-2-oxoethyl)(methyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid |
| 5422 | 4G6 ZINC000019366925 |
0 | C4 H12 N2 | InChI=1S/C4H12N2/c1-4(2,6 )3-5/h3,5-6H2,1-2H3; OPCJOXGBLDJWRM-UHFFFAOYSA-N |
CC(C)(CN)N; CC(C)(N)CN | 2-methylpropane-1,2-diamine |
| 5423 | 4G7 ZINC000584904976 |
10 | C17 H14 F N O6 | InChI=1S/C17H14FNO6/c18-1 2-4-5-13(14(7-12)25-9-15( 20)21)16(22)19-8-10-2-1-3 -11(6-10)17(23)24/h1-7H,8 -9H2,(H,19,22)(H,20,21)(H ,23,24); NEABINVPHSWADT-UHFFFAOYSA-N |
OC(=O)COc1cc(F)ccc1C(=O)NCc2cccc(c2)C(O) =O; c1cc(cc(c1)C(=O)O)CNC(=O)c2ccc(cc2OC C(=O)O)F; C(NC(c1c(OCC(O)=O)cc(cc1)F)=O) c2cc(C(O)=O)ccc2 |
3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid |
| 5424 | 4G8 ZINC000058626954 |
1 | C20 H17 N3 O5 | InChI=1S/C20H17N3O5/c24-1 5(25)12-23(11-13-7-3-1-4- 8-13)19(26)16-17(20(27)28 )22-18(21-16)14-9-5-2-6-1 0-14/h1-10H,11-12H2,(H,21 ,22)(H,24,25)(H,27,28); RQTWYFDJDQNTLD-UHFFFAOYSA-N |
O=C(O)CN(C(=O)c2nc(c1ccccc1)nc2C(=O)O)Cc 3ccccc3; OC(=O)CN(Cc1ccccc1)C(=O)c2nc([n H]c2C(O)=O)c3ccccc3; c1ccc(cc1)CN(CC(=O) O)C(=O)c2c([nH]c(n2)c3ccccc3)C(=O)O |
4-[BENZYL(CARBOXYMETHYL)CARBAMOYL]-2-PHENYL-1H-IMIDAZOLE-5-CARBOXYLIC ACID |
| 5425 | 4G9 CHEMBL4210652 ZINC000003885310 |
3 | C10 H12 Cl2 N2 O3 S | InChI=1S/C10H12Cl2N2O3S/c 1-14(2)18(16,17)9-5-7(3-4 -8(9)12)13-10(15)6-11/h3- 5H,6H2,1-2H3,(H,13,15); YEHYODCKTNLFQU-UHFFFAOYSA-N |
CN(C)S(=O)(=O)c1cc(ccc1Cl)NC(=O)CCl; CN( C)[S](=O)(=O)c1cc(NC(=O)CCl)ccc1Cl; Clc1 c(cc(cc1)NC(=O)CCl)S(=O)(N(C)C)=O |
2-chloro-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]acetamide |
| 5426 | 4GA ZINC000095589259 |
3 | C9 H19 N2 O7 P2 | InChI=1S/C9H18N2O7P2/c1-2 -3-4-10-5-6-11(8-10)7-9(1 2,19(13,14)15)20(16,17)18 /h5-6,8,12H,2-4,7H2,1H3,( H3-,13,14,15,16,17,18)/p+ 1; JCMWHMYRNYPQAZ-UHFFFAOYSA-O |
O=P(O)(O)C(O)(P(=O)(O)O)C[n+]1ccn(c1)CCC C; CCCCn1cc[n+](CC(O)([P](O)(O)=O)[P](O) (O)=O)c1; CCCCn1cc[n+](c1)CC(O)(P(=O)(O) O)P(=O)(O)O |
1-butyl-3-(2-hydroxy-2,2-diphosphonoethyl)-1H-imidazol-3-ium |
| 5427 | 4GB ZINC000584904857 |
2 | C17 H26 N2 O4 S2 | InChI=1S/C17H26N2O4S2/c1- 3-24-13-23-17-9-8-15(12-1 6(17)18-14(2)20)25(21,22) 19-10-6-4-5-7-11-19/h8-9, 12H,3-7,10-11,13H2,1-2H3, (H,18,20); AIEGOEOVERPZDG-UHFFFAOYSA-N |
O=S(c1ccc(OCSCC)c(c1)NC(=O)C)(=O)N2CCCCC C2; CCSCOc1ccc(cc1NC(=O)C)S(=O)(=O)N2CCC CCC2; CCSCOc1ccc(cc1NC(C)=O)[S](=O)(=O)N 2CCCCCC2 |
N-{5-(azepan-1-ylsulfonyl)-2-[(ethylsulfanyl)methoxy]phenyl}acetamide |
| 5428 | 4GC | 0 | C24 H42 O21 | InChI=1S/C24H42O21/c25-1- 5-9(29)10(30)15(35)22(40- 5)44-19-7(3-27)42-24(17(3 7)12(19)32)45-20-8(4-28)4 1-23(16(36)13(20)33)43-18 -6(2-26)39-21(38)14(34)11 (18)31/h5-38H,1-4H2/t5-,6 -,7-,8-,9-,10+,11-,12-,13 -,14-,15-,16-,17-,18-,19- ,20-,21+,22+,23+,24+/m1/s 1; LUEWUZLMQUOBSB-JHIGRJAOSA-N |
O(C2C(OC(OC1C(O)C(O)C(O)OC1CO)C(O)C2O)CO )C4OC(C(OC3OC(CO)C(O)C(O)C3O)C(O)C4O)CO; C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O [C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C @@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@ H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O)CO)C O)CO)O)O)O)O; C(C1C(C(C(C(O1)OC2C(OC(C(C 2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)O)C O)CO)CO)O)O)O)O; OC[CH]1O[CH](O[CH]2[CH] (O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH ](O)[CH](O[CH]3CO)O[CH]4[CH](O)[CH](O)[C H](O)O[CH]4CO)[CH](O)[CH](O)[CH]1O; OC[C @H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@ H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C @@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O) [C@@H](O)O[C@@H]4CO)[C@H](O)[C@@H](O)[C@ @H]1O |
Beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose |
| 5429 | 4GD CHEMBL1439445 |
6 | C17 H14 N6 O | InChI=1S/C17H14N6O/c1-12- 10-15(23(21-12)13-6-3-2-4 -7-13)20-17(24)14-11-19-2 2-9-5-8-18-16(14)22/h2-11 H,1H3,(H,20,24); MCBSZIDQUDBWTG-UHFFFAOYSA-N |
Cc1cc(n(n1)c2ccccc2)NC(=O)c3cnn4c3nccc4; Cc1cc(NC(=O)c2cnn3cccnc23)n(n1)c4ccccc4 ; N(c1n(nc(c1)C)c2ccccc2)C(=O)c3cnn4c3nc cc4 |
N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide |
| 5430 | 4GE CHEMBL1230288 ZINC000058631435 |
1 | C19 H16 Cl N3 O3 | InChI=1S/C19H16ClN3O3/c1- 23(11-12-6-3-2-4-7-12)18( 24)15-16(19(25)26)22-17(2 1-15)13-8-5-9-14(20)10-13 /h2-10H,11H2,1H3,(H,21,22 )(H,25,26); BSLQMHNPFUHRKP-UHFFFAOYSA-N |
CN(Cc1ccccc1)C(=O)c2[nH]c(nc2C(O)=O)c3cc cc(Cl)c3; CN(Cc1ccccc1)C(=O)c2c(nc([nH]2 )c3cccc(c3)Cl)C(=O)O; Clc1cccc(c1)c2nc(c (n2)C(=O)N(Cc3ccccc3)C)C(=O)O |
5-[BENZYL(METHYL)CARBAMOYL]-2-(3-CHLOROPHENYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID |
| 5431 | 4GF CHEMBL3586508 ZINC000145866347 |
4 | C27 H30 F N7 O | InChI=1S/C27H30FN7O/c1-17 (2)33-12-8-19(9-13-33)23- 15-25(31-27(36)21-16-30-3 4-11-3-10-29-26(21)34)35( 32-23)24-7-6-20(14-22(24) 28)18-4-5-18/h3,6-7,10-11 ,14-19H,4-5,8-9,12-13H2,1 -2H3,(H,31,36); AUKFLCXWCUBZOW-UHFFFAOYSA-N |
CC(C)N1CCC(CC1)c2cc(NC(=O)c3cnn4cccnc34) n(n2)c5ccc(cc5F)C6CC6; CC(C)N1CCC(CC1)c2 cc(n(n2)c3ccc(cc3F)C4CC4)NC(=O)c5cnn6c5n ccc6; N(c1n(nc(c1)C2CCN(C(C)C)CC2)c3c(F) cc(cc3)C4CC4)C(=O)c5cnn6c5nccc6 |
N-{1-(4-cyclopropyl-2-fluorophenyl)-3-[1-(propan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide |
| 5432 | 4GG ZINC000584905011 |
3 | C15 H19 N3 O S | InChI=1S/C15H19N3OS/c1-3- 20-12-15(19)17(2)10-13-9- 16-18(11-13)14-7-5-4-6-8- 14/h4-9,11H,3,10,12H2,1-2 H3; PWEWVWHEVCEXNS-UHFFFAOYSA-N |
O=C(CSCC)N(C)Cc1cn(nc1)c2ccccc2; CCSCC(= O)N(C)Cc1cnn(c1)c2ccccc2 |
2-(ethylsulfanyl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide |
| 5433 | 4GH CHEMBL555840 ZINC000087528267 |
4 | C50 H99 N O7 | InChI=1S/C50H99NO7/c1-3-5 -7-9-11-13-15-17-18-19-20 -21-22-23-24-25-26-28-30- 32-34-36-38-40-48(55)51-4 5(43-57-50-49(56)47(54)41 -44(42-52)58-50)46(53)39- 37-35-33-31-29-27-16-14-1 2-10-8-6-4-2/h44-47,49-50 ,52-54,56H,3-43H2,1-2H3,( H,51,55)/t44-,45-,46+,47- ,49+,50-/m0/s1; SBJWEMJDCMAIOT-AHRAGLCISA-N |
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C (CC(O1)CO)O)O)C(CCCCCCCCCCCCCCC)O; CCCCC CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H] 1O[C@H](CO)C[C@H](O)[C@H]1O)[C@H](O)CCCC CCCCCCCCCCC; O=C(NC(COC1OC(CC(O)C1O)CO)C (O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCC CCCC; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@ @H](CO[C@@H]1[C@@H]([C@H](C[C@H](O1)CO)O )O)[C@@H](CCCCCCCCCCCCCCC)O; CCCCCCCCCCC CCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO )C[CH](O)[CH]1O)[CH](O)CCCCCCCCCCCCCCC |
N-{(2S,3R)-1-[(4-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide |
| 5434 | 4GI ZINC000066102448 |
2 | C20 H23 N3 O6 S | InChI=1S/C20H23N3O6S/c24- 20(29-13-5-7-16-6-4-11-21 -15-16)19-10-1-2-12-22(19 )30(27,28)18-9-3-8-17(14- 18)23(25)26/h3-4,6,8-9,11 ,14-15,19H,1-2,5,7,10,12- 13H2/t19-/m0/s1; XAAHWACETUTGKH-IBGZPJMESA-N |
c1cc(cc(c1)S(=O)(=O)N2CCCC[C@H]2C(=O)OCC Cc3cccnc3)[N+](=O)[O-]; [O-][N+](=O)c1cc cc(c1)[S](=O)(=O)N2CCCC[C@H]2C(=O)OCCCc3 cccnc3; c1cc(cc(c1)S(=O)(=O)N2CCCCC2C(=O )OCCCc3cccnc3)[N+](=O)[O-]; c3cc(S(N1C(C CCC1)C(=O)OCCCc2cccnc2)(=O)=O)cc(c3)[N+] ([O-])=O; [O-][N+](=O)c1cccc(c1)[S](=O)( =O)N2CCCC[CH]2C(=O)OCCCc3cccnc3 |
3-(pyridin-3-yl)propyl (2S)-1-[(3-nitrophenyl)sulfonyl]piperidine-2-carboxylate |
| 5435 | 4GJ ZINC000263620650 |
0 | C8 H10 N2 O2 S2 | InChI=1S/C8H10N2O2S2/c9-7 (8(11)12)5-13-14-6-1-3-10 -4-2-6/h1-4,7H,5,9H2,(H,1 1,12)/t7-/m0/s1; KKZLPOFNAGBKFL-ZETCQYMHSA-N |
c1cnccc1SSC[C@@H](C(=O)O)N; c1cnccc1SSCC (C(=O)O)N; N[CH](CSSc1ccncc1)C(O)=O; N[C @@H](CSSc1ccncc1)C(O)=O; n1ccc(SSCC(N)C( O)=O)cc1 |
3-(pyridin-4-yldisulfanyl)-L-alanine |
| 5436 | 4GK ZINC000141305598 |
2 | C20 H19 N7 | InChI=1S/C20H19N7/c1-12-1 1-22-13(2)20-23-17(25-27( 12)20)8-9-18-24-19-14-5-4 -10-21-15(14)6-7-16(19)26 (18)3/h4-7,10-11H,8-9H2,1 -3H3; BHYRFKDBQRBVEU-UHFFFAOYSA-N |
Cc1cnc(c2n1nc(n2)CCc3nc4c5cccnc5ccc4n3C) C; Cn3c2ccc1ncccc1c2nc3CCc4nc5n(n4)c(C)c nc5C; Cn1c(CCc2nn3c(C)cnc(C)c3n2)nc4c1cc c5ncccc45 |
2-[2-(5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methyl-3H-imidazo[4,5-f]quinoline |
| 5437 | 4GL ZINC000003606262 |
0 | C6 H12 O6 | InChI=1S/C6H12O6/c7-1-2-3 (8)4(9)5(10)6(11)12-2/h2- 11H,1H2/t2-,3+,4-,5-,6+/m 1/s1; WQZGKKKJIJFFOK-RXRWUWDJSA-N |
C(C1C(C(C(C(O1)O)O)O)O)O; C([C@@H]1[C@@H ]([C@H]([C@H]([C@H](O1)O)O)O)O)O; OC[CH] 1O[CH](O)[CH](O)[CH](O)[CH]1O; OC1C(O)C( OC(O)C1O)CO; OC[C@H]1O[C@H](O)[C@H](O)[C @H](O)[C@H]1O |
alpha-D-gulopyranose; alpha-D-gulose; D-gulose; gulose |
| 5438 | 4GM | 1 | C13 H13 N3 O2 | InChI=1S/C13H13N3O2/c14-1 3(18)10-5-6-12(16-8-10)15 -7-9-3-1-2-4-11(9)17/h1-6 ,8,17H,7H2,(H2,14,18)(H,1 5,16); NNNVBOGULIXEBW-UHFFFAOYSA-N |
NC(=O)c1ccc(NCc2ccccc2O)nc1; c2cc(CNc1cc c(cn1)C(=O)N)c(cc2)O; c1ccc(c(c1)CNc2ccc (cn2)C(=O)N)O |
6-[(2-hydroxybenzyl)amino]pyridine-3-carboxamide |
| 5439 | 4GN | 1 | C12 H17 N3 O | InChI=1S/C12H17N3O/c13-12 (16)10-5-6-11(15-8-10)14- 7-9-3-1-2-4-9/h5-6,8-9H,1 -4,7H2,(H2,13,16)(H,14,15 ); KSUTVZCNRWWYFG-UHFFFAOYSA-N |
c1c(cnc(c1)NCC2CCCC2)C(N)=O; c1cc(ncc1C( =O)N)NCC2CCCC2; NC(=O)c1ccc(NCC2CCCC2)nc 1 |
6-[(cyclopentylmethyl)amino]pyridine-3-carboxamide |
| 5440 | 4GO CHEMBL5276604 |
1 | C11 H15 N3 O | InChI=1S/C11H15N3O/c12-11 (15)8-5-6-10(13-7-8)14-9- 3-1-2-4-9/h5-7,9H,1-4H2,( H2,12,15)(H,13,14); HTKJVDABQHUEPR-UHFFFAOYSA-N |
c1c(cnc(c1)NC2CCCC2)C(=O)N; c1cc(ncc1C(= O)N)NC2CCCC2; NC(=O)c1ccc(NC2CCCC2)nc1 |
6-(cyclopentylamino)pyridine-3-carboxamide |
| 5441 | 4GP CHEMBL1230289 ZINC000016052002 |
1 | C8 H13 N O8 | InChI=1S/C8H13NO8/c10-1-2 -3(11)4(12)5(13)7(17-2)9- 6(14)8(15)16/h2-5,7,10-13 H,1H2,(H,9,14)(H,15,16)/t 2-,3-,4+,5-,7-/m1/s1; ZSURXDJFFBVRAT-UHKLXPPTSA-N |
C(C1C(C(C(C(O1)NC(=O)C(=O)O)O)O)O)O; C([ C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)NC(=O )C(=O)O)O)O)O)O; OC[C@H]1O[C@@H](NC(=O)C (O)=O)[C@H](O)[C@@H](O)[C@@H]1O; O=C(NC1 OC(C(O)C(O)C1O)CO)C(=O)O; OC[CH]1O[CH](N C(=O)C(O)=O)[CH](O)[CH](O)[CH]1O |
N-(carboxycarbonyl)-beta-D-glucopyranosylamine; N-(BETA-D-GLUCOPYRANOSYL)OXAMIC ACID; N-(carboxycarbonyl)-beta-D-glucosylamine; N-(carboxycarbonyl)-D-glucosylamine; N-(carboxycarbonyl)-glucosylamine |
| 5442 | 4GQ CHEMBL3590526 ZINC000230499113 |
1 | C29 H38 Cl2 N4 O4 | InChI=1S/C29H38Cl2N4O4/c3 0-23-10-9-20(17-24(23)31) 11-13-32-14-12-28(38)35(2 1-5-2-1-3-6-21)16-15-33-1 8-26(36)22-7-4-8-25-29(22 )39-19-27(37)34-25/h4,7-1 0,17,21,26,32-33,36H,1-3, 5-6,11-16,18-19H2,(H,34,3 7)/t26-/m0/s1; WVRBXBROEPXZHF-SANMLTNESA-N |
O[CH](CNCCN(C1CCCCC1)C(=O)CCNCCc2ccc(Cl) c(Cl)c2)c3cccc4NC(=O)COc34; c1c4c(c(cc1) C(CNCCN(C2CCCCC2)C(CCNCCc3cc(c(cc3)Cl)Cl )=O)O)OCC(=O)N4; c1cc(c2c(c1)NC(=O)CO2)C (CNCCN(C3CCCCC3)C(=O)CCNCCc4ccc(c(c4)Cl) Cl)O; O[C@@H](CNCCN(C1CCCCC1)C(=O)CCNCCc 2ccc(Cl)c(Cl)c2)c3cccc4NC(=O)COc34; c1cc (c2c(c1)NC(=O)CO2)[C@H](CNCCN(C3CCCCC3)C (=O)CCNCCc4ccc(c(c4)Cl)Cl)O |
N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[(2R)-2-hydroxy-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide |
| 5443 | 4GR CHEMBL3398641 ZINC000115473770 |
1 | C29 H24 Cl2 N8 O3 | InChI=1S/C29H24Cl2N8O3/c1 -42-29(41)33-22-11-7-19(8 -12-22)26-27(31)36-28(35- 26)23(15-18-5-3-2-4-6-18) 34-25(40)14-9-20-16-21(30 )10-13-24(20)39-17-32-37- 38-39/h2-14,16-17,23H,15H 2,1H3,(H,33,41)(H,34,40)( H,35,36)/b14-9+/t23-/m0/s 1; GLCBWRQIUCCILC-PZVJUEDKSA-N |
COC(=O)Nc1ccc(cc1)c2c(nc([nH]2)C(Cc3cccc c3)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl)Cl; COC( =O)Nc1ccc(cc1)c2c(nc([nH]2)[C@H](Cc3cccc c3)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl)Cl; C( =O)(\C=C\c1c(ccc(c1)Cl)n2cnnn2)NC(c3nc(c (Cl)n3)c4ccc(cc4)NC(OC)=O)Cc5ccccc5; COC (=O)Nc1ccc(cc1)c2[nH]c(nc2Cl)[C@H](Cc3cc ccc3)NC(=O)/C=C/c4cc(Cl)ccc4n5cnnn5; COC (=O)Nc1ccc(cc1)c2[nH]c(nc2Cl)[CH](Cc3ccc cc3)NC(=O)C=Cc4cc(Cl)ccc4n5cnnn5 |
methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate |
| 5444 | 4GS ZINC000584904938 |
1 | C8 H13 N5 O2 | InChI=1S/C8H13N5O2/c9-7-6 (12-15-13-7)8(14)11-5-1-3 -10-4-2-5/h5,10H,1-4H2,(H 2,9,13)(H,11,14); LGMVLTCRFMCVHB-UHFFFAOYSA-N |
c1(c(non1)N)C(=O)NC2CCNCC2; Nc1nonc1C(=O )NC2CCNCC2; C1CNCCC1NC(=O)c2c(non2)N |
4-amino-N-(piperidin-4-yl)-1,2,5-oxadiazole-3-carboxamide |
| 5445 | 4GT CHEMBL2030357 ZINC000084668350 |
1 | C10 H15 N5 O | InChI=1S/C10H15N5O/c11-8- 7(9(12)16)5-13-10(15-8)14 -6-3-1-2-4-6/h5-6H,1-4H2, (H2,12,16)(H3,11,13,14,15 ); NNNGDGCCKKOXPR-UHFFFAOYSA-N |
NC(=O)c1cnc(NC2CCCC2)nc1N; c1c(c(nc(n1)N C2CCCC2)N)C(=O)N; c1c(C(N)=O)c(nc(n1)NC2 CCCC2)N |
4-amino-2-(cyclopentylamino)pyrimidine-5-carboxamide |
| 5446 | 4GU CHEMBL2315560 ZINC000011856414 |
2 | C11 H8 F N5 | InChI=1S/C11H8FN5/c12-8-3 -1-2-4-9(8)16-10-7-5-15-1 7-11(7)14-6-13-10/h1-6H,( H2,13,14,15,16,17); MEYYGZBRFGDWPZ-UHFFFAOYSA-N |
c1ccc(c(c1)Nc2c3cn[nH]c3ncn2)F; Fc1ccccc 1Nc2ncnc3c2cnn3; Fc1ccccc1Nc2ncnc3[nH]nc c23 |
N-(2-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
| 5447 | 4GW ZINC000098208485 |
6 | C14 H16 N2 O13 P2 S | InChI=1S/C14H16N2O13P2S/c 17-4-6-1-2-9(32-6)7-3-16( 14(21)15-12(7)20)13-11(19 )10(18)8(28-13)5-27-31(25 ,26)29-30(22,23)24/h1-4,8 ,10-11,13,18-19H,5H2,(H,2 5,26)(H,15,20,21)(H2,22,2 3,24)/t8-,10-,11-,13-/m1/ s1; JAVHWQPALRUGBE-UORFTKCHSA-N |
c1cc(sc1C=O)C2=CN(C(=O)NC2=O)[C@H]3[C@@H ]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O )O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P] (O)(=O)O[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3s c(C=O)cc3; c1cc(sc1C=O)C2=CN(C(=O)NC2=O) C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O; O=C c3sc(C=1C(=O)NC(=O)N(C=1)C2OC(COP(=O)(O) OP(=O)(O)O)C(O)C2O)cc3; O[CH]1[CH](O)[CH ](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)N2C=C(C (=O)NC2=O)c3sc(C=O)cc3 |
5-(5-formylthiophen-2-yl)uridine 5'-(trihydrogen diphosphate) |
| 5448 | 4GX | 1 | C13 H16 N6 O2 | InChI=1S/C13H16N6O2/c14-1 2-11(16-21-17-12)13(20)19 -7-5-18(6-8-19)9-10-3-1-2 -4-15-10/h1-4H,5-9H2,(H2, 14,17); IBQSBIBAFXRXMH-UHFFFAOYSA-N |
c1ccnc(c1)CN2CCN(CC2)C(=O)c3c(non3)N; n3 c(c(C(N1CCN(CC1)Cc2ccccn2)=O)no3)N; Nc1n onc1C(=O)N2CCN(CC2)Cc3ccccn3 |
(4-amino-1,2,5-oxadiazol-3-yl)[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone |
| 5449 | 4GY | 1 | C10 H16 N4 O2 | InChI=1S/C10H16N4O2/c11-9 -8(13-16-14-9)10(15)12-6- 7-4-2-1-3-5-7/h7H,1-6H2,( H2,11,14)(H,12,15); LMUMGZXENBDFGR-UHFFFAOYSA-N |
C1CCC(CC1)CNC(=O)c2c(non2)N; Nc1nonc1C(= O)NCC2CCCCC2 |
4-amino-N-(cyclohexylmethyl)-1,2,5-oxadiazole-3-carboxamide |
| 5450 | 4GZ ZINC000263620259 |
1 | C23 H30 N4 O2 | InChI=1S/C23H30N4O2/c1-17 -6-5-7-18(14-17)22(29)25- 13-12-23(10-3-2-4-11-23)1 6-27-20-9-8-19(15-26-20)2 1(24)28/h5-9,14-15H,2-4,1 0-13,16H2,1H3,(H2,24,28)( H,25,29)(H,26,27); BAQVREQCCQUZHH-UHFFFAOYSA-N |
c1cc(cc(c1)C(NCCC2(CCCCC2)CNc3ccc(cn3)C( N)=O)=O)C; Cc1cccc(c1)C(=O)NCCC2(CCCCC2) CNc3ccc(cn3)C(N)=O; Cc1cccc(c1)C(=O)NCCC 2(CCCCC2)CNc3ccc(cn3)C(=O)N |
6-{[(1-{2-[(3-methylbenzoyl)amino]ethyl}cyclohexyl)methyl]amino}pyridine-3-carboxamide |
| 5451 | 4H0 ZINC000098208487 |
0 | C11 H9 F4 N O4 | InChI=1S/C11H9F4NO4/c12-4 -1-5(13)10(15)11(9(4)14)2 0-3-7(17)6(16)2-8(18)19/h 1,6H,2-3,16H2,(H,18,19)/t 6-/m0/s1; JCOKYDOKWNICJE-LURJTMIESA-N |
O=C(O)CC(C(=O)COc1c(F)c(F)cc(F)c1F)N; N[ CH](CC(O)=O)C(=O)COc1c(F)c(F)cc(F)c1F; N [C@@H](CC(O)=O)C(=O)COc1c(F)c(F)cc(F)c1F ; c1c(c(c(c(c1F)F)OCC(=O)C(CC(=O)O)N)F)F |
(3S)-3-amino-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid |
| 5452 | 4H1 ZINC000311876079 |
1 | C14 H22 N4 O | InChI=1S/C14H22N4O/c15-7- 10-2-1-3-11(6-10)8-17-13- 5-4-12(9-18-13)14(16)19/h 4-5,9-11H,1-3,6-8,15H2,(H 2,16,19)(H,17,18)/t10-,11 +/m0/s1; UUTSJGSKPMLQOF-WDEREUQCSA-N |
c1c(cnc(c1)NCC2CCCC(C2)CN)C(N)=O; c1cc(n cc1C(=O)N)NC[C@@H]2CCC[C@@H](C2)CN; c1cc (ncc1C(=O)N)NCC2CCCC(C2)CN; NC[C@H]1CCC[ C@@H](CNc2ccc(cn2)C(N)=O)C1; NC[CH]1CCC[ CH](CNc2ccc(cn2)C(N)=O)C1 |
6-({[(1R,3S)-3-(aminomethyl)cyclohexyl]methyl}amino)pyridine-3-carboxamide |
| 5453 | 4H2 ZINC000014983130 |
1 | C6 H7 N S | InChI=1S/C6H7NS/c1-5-2-3- 7-6(8)4-5/h2-4H,1H3,(H,7, 8); KGYJCSZMSPBJFS-UHFFFAOYSA-N |
CC1=CC(=S)NC=C1; S=C1C=C(C=CN1)C | 4-methylpyridine-2(1H)-thione |
| 5454 | 4H3 ZINC000584904998 |
1 | C12 H17 N3 O3 | InChI=1S/C12H17N3O3/c13-1 2(18)7-1-2-11(14-5-7)15-9 -3-8(6-16)10(17)4-9/h1-2, 5,8-10,16-17H,3-4,6H2,(H2 ,13,18)(H,14,15)/t8-,9-,1 0+/m1/s1; OOPBXYPWRQVSFZ-BBBLOLIVSA-N |
c1cc(ncc1C(=O)N)N[C@@H]2C[C@@H]([C@H](C2 )O)CO; NC(=O)c1ccc(N[CH]2C[CH](O)[CH](CO )C2)nc1; NC(=O)c1ccc(N[C@H]2C[C@H](O)[C@ @H](CO)C2)nc1; c1cc(ncc1C(=O)N)NC2CC(C(C 2)O)CO; c1c(cnc(c1)NC2CC(C(C2)O)CO)C(N)= O |
6-{[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]amino}pyridine-3-carboxamide |
| 5455 | 4H4 ZINC000584905074 |
1 | C12 H13 N5 O4 S | InChI=1S/C12H13N5O4S/c13- 11-10(16-21-17-11)12(18)1 5-9-5-8(9)6-1-3-7(4-2-6)2 2(14,19)20/h1-4,8-9H,5H2, (H2,13,17)(H,15,18)(H2,14 ,19,20)/t8-,9+/m1/s1; ZXELRJOXFOOICP-BDAKNGLRSA-N |
c1c(ccc(c1)S(N)(=O)=O)C2CC2NC(c3c(N)non3 )=O; c1cc(ccc1C2CC2NC(=O)c3c(non3)N)S(=O )(=O)N; Nc1nonc1C(=O)N[CH]2C[CH]2c3ccc(c c3)[S](N)(=O)=O; c1cc(ccc1[C@H]2C[C@@H]2 NC(=O)c3c(non3)N)S(=O)(=O)N; Nc1nonc1C(= O)N[C@H]2C[C@@H]2c3ccc(cc3)[S](N)(=O)=O |
4-amino-N-[(1S,2R)-2-(4-sulfamoylphenyl)cyclopropyl]-1,2,5-oxadiazole-3-carboxamide |
| 5456 | 4H5 CHEMBL4283240 ZINC000230506691 |
4 | C14 H10 Cl N3 O | InChI=1S/C14H10ClN3O/c1-1 9-9-2-3-10-11-4-6-17-14(1 5)13(11)18(7-5-16)12(10)8 -9/h2-4,6,8H,7H2,1H3; BKIAHCJPMJSHSQ-UHFFFAOYSA-N |
COc1ccc2c3ccnc(c3n(c2c1)CC#N)Cl; COc1ccc 2c(c1)n(CC#N)c3c(Cl)nccc23; c21ccc(cc1n( c3c2ccnc3Cl)CC#N)OC |
(1-chloro-7-methoxy-9H-beta-carbolin-9-yl)acetonitrile |
| 5457 | 4H6 | 1 | C17 H20 N4 O2 | InChI=1S/C17H20N4O2/c18-1 7(22)14-5-6-16(20-12-14)1 9-11-13-3-1-2-4-15(13)21- 7-9-23-10-8-21/h1-6,12H,7 -11H2,(H2,18,22)(H,19,20); OCZBFCMTTLGFND-UHFFFAOYSA-N |
NC(=O)c1ccc(NCc2ccccc2N3CCOCC3)nc1; c2cc (CNc1ccc(cn1)C(N)=O)c(cc2)N3CCOCC3; c1cc c(c(c1)CNc2ccc(cn2)C(=O)N)N3CCOCC3 |
6-{[2-(morpholin-4-yl)benzyl]amino}pyridine-3-carboxamide |
| 5458 | 4H7 ZINC000584904865 |
1 | C18 H23 N5 O | InChI=1S/C18H23N5O/c1-22- 8-10-23(11-9-22)16-5-3-2- 4-14(16)12-20-17-7-6-15(1 3-21-17)18(19)24/h2-7,13H ,8-12H2,1H3,(H2,19,24)(H, 20,21); BWXGFROIENPTFW-UHFFFAOYSA-N |
CN1CCN(CC1)c2ccccc2CNc3ccc(cn3)C(=O)N; C N1CCN(CC1)c2ccccc2CNc3ccc(cn3)C(N)=O; c2 cc(CNc1ccc(cn1)C(=O)N)c(cc2)N3CCN(CC3)C |
6-{[2-(4-methylpiperazin-1-yl)benzyl]amino}pyridine-3-carboxamide |
| 5459 | 4H8 ZINC000584905013 |
1 | C10 H17 N5 O | InChI=1S/C10H17N5O/c1-10( 2,3)5-14-9-13-4-6(8(12)16 )7(11)15-9/h4H,5H2,1-3H3, (H2,12,16)(H3,11,13,14,15 ); PYEPYUBHFUICHO-UHFFFAOYSA-N |
CC(C)(C)CNc1ncc(C(N)=O)c(N)n1; CC(CNc1nc c(C(N)=O)c(n1)N)(C)C; CC(C)(C)CNc1ncc(c( n1)N)C(=O)N |
4-amino-2-[(2,2-dimethylpropyl)amino]pyrimidine-5-carboxamide |
| 5460 | 4H9 ZINC000238352242 |
1 | C10 H10 N4 O2 | InChI=1S/C10H10N4O2/c1-16 -8-4-2-7(3-5-8)9(15)14-10 (11)12-6-13-14/h2-6H,1H3, (H2,11,12,13); MDFWUVGMSOBSKJ-UHFFFAOYSA-N |
COc1ccc(cc1)C(=O)n2ncnc2N; COc1ccc(cc1)C (=O)n2c(ncn2)N; c2cc(C(n1ncnc1N)=O)ccc2O C |
(5-amino-1H-1,2,4-triazol-1-yl)(4-methoxyphenyl)methanone |
| 5461 | 4HA DB02541 |
3 | C4 H12 N O | InChI=1S/C4H11NO/c5-3-1-2 -4-6/h6H,1-5H2/p+1; BLFRQYKZFKYQLO-UHFFFAOYSA-O |
[NH3+]CCCCO; C(CCO)C[NH3+]; OCCCC[NH3+] | 4-HYDROXYBUTAN-1-AMINIUM |
| 5462 | 4HB CHEMBL76398 ZINC000000225528 |
1 | C12 H10 O2 | InChI=1S/C12H10O2/c13-11- 5-1-9(2-6-11)10-3-7-12(14 )8-4-10/h1-8,13-14H; VCCBEIPGXKNHFW-UHFFFAOYSA-N |
Oc1ccc(cc1)c2ccc(O)cc2; Oc2ccc(c1ccc(O)c c1)cc2; c1cc(ccc1c2ccc(cc2)O)O |
4,4'-DIHYDROXYBIPHENYL |
| 5463 | 4HC CHEMBL301141 DB03410 ZINC000018154848 |
5 | C9 H6 O3 | InChI=1S/C9H6O3/c10-7-5-9 (11)12-8-4-2-1-3-6(7)8/h1 -5,10H; VXIXUWQIVKSKSA-UHFFFAOYSA-N |
O=C2Oc1ccccc1C(O)=C2; OC1=CC(=O)Oc2ccccc 12; c1ccc2c(c1)C(=CC(=O)O2)O |
4-HYDROXY-2H-CHROMEN-2-ONE; 4-HYDROXY-1-BENZOPYRAN-2-ONE; 4-HYDROXYCOUMARIN |
| 5464 | 4HD DB07111 ZINC000028135475 |
2 | C22 H32 O3 | InChI=1S/C22H32O3/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-16-17-18-21(23)19-20 -22(24)25/h3-4,6-7,9-10,1 2-13,15-18,21,23H,2,5,8,1 1,14,19-20H2,1H3,(H,24,25 )/b4-3-,7-6-,10-9-,13-12- ,16-15-,18-17+/t21-/m1/s1; IFRKCNPQVIJFAQ-HBUOOPIGSA-N |
CC\C=C/C/C=C\C\C=C/C/C=C\C\C=C/C=C/[C@@H ](O)CCC(O)=O; O=C(O)CCC(O)\C=C\C=C/C\C=C /C\C=C/C\C=C/C\C=C/CC; CC\C=C/C\C=C/C\C= C/C\C=C/C\C=C/C=C/[C@H](CCC(=O)O)O; CCC= CCC=CCC=CCC=CCC=CC=C[CH](O)CCC(O)=O; CCC =CCC=CCC=CCC=CCC=CC=CC(CCC(=O)O)O |
(4S,5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid |
| 5465 | 4HE | 2 | C40 H36 Cl Fe N4 O4 | InChI=1S/C34H34N4O4.C6H4C l.Fe/c1-7-21-17(3)25-13-2 6-19(5)23(9-11-33(39)40)3 1(37-26)16-32-24(10-12-34 (41)42)20(6)28(38-32)15-3 0-22(8-2)18(4)27(36-30)14 -29(21)35-25;7-6-4-2-1-3- 5-6;/h7-8,13-16H,1-2,9-12 H2,3-6H3,(H4,35,36,37,38, 39,40,41,42);2-5H;/q;;+2/ p-2/b25-13-,26-13-,27-14- ,28-15-,29-14-,30-15-,31- 16-,32-16-;;; FEKAGXWHIKBYKT-HXFTUNQESA-L |
Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36([N ]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7 =C2)C)CCC(=O)O)c9ccc(cc9)Cl)C=C)C; O=C(O )CCC1=C(C=7N2C1=CC5=N4[Fe]26(n3c(c([C@H] =C)c(C)c3C=C4C(C)=C5CCC(O)=O)C=C8N6=C(C= 7)C(=C8C)\C=C)c9ccc(cc9)Cl)C; CC1=C(CCC( O)=O)C2=NC1=Cc3n4[Fe]([N]5C(=CC6=NC(=Cc4 c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2 )C)c7ccc(Cl)cc7; CC1=C(CCC(O)=O)C2=NC1=C c3n4[Fe]([N@@]5C(=CC6=NC(=Cc4c(C=C)c3C)C (=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C)c7ccc(Cl )cc7 |
(4-chlorophenyl)[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)]iron |
| 5466 | 4HF | 3 | C19 H23 N5 O6 S | InChI=1S/C19H23N5O6S/c20- 19-23-15-11(16(27)24-19)7 -9(8-21-15)1-2-10-3-5-13( 31-10)17(28)22-12(18(29)3 0)4-6-14(25)26/h3,5,9,12H ,1-2,4,6-8H2,(H,22,28)(H, 25,26)(H,29,30)(H4,20,21, 23,24,27)/t9-,12+/m1/s1; GQCXGHHHNACOGE-SKDRFNHKSA-N |
O=C(O)C(NC(=O)c1sc(cc1)CCC3CNC=2N=C(N)NC (=O)C=2C3)CCC(=O)O; NC1=NC2=C(C[C@@H](CC c3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN 2)C(=O)N1; c1cc(sc1CCC2CC3=C(NC2)N=C(NC3 =O)N)C(=O)NC(CCC(=O)O)C(=O)O; c1cc(sc1CC [C@@H]2CC3=C(NC2)N=C(NC3=O)N)C(=O)N[C@@H ](CCC(=O)O)C(=O)O; NC1=NC2=C(C[CH](CCc3s c(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)CN2)C(= O)N1 |
N-[(5-{2-[(6R)-2-AMINO-4-OXO-3,4,5,6,7,8-HEXAHYDROPYRIDO[2,3-D]PYRIMIDIN-6-YL]ETHYL}-2-THIENYL)CARBONYL]-L-GLUTAMIC ACID; 6R-2',5'-THIENYL-5,10-DIDEAZATETRAHYDROFOLIC ACID; LY309887 |
| 5467 | 4HG CHEMBL509064 DB07112 ZINC000024800213 |
2 | C12 H9 I N2 O4 | InChI=1S/C12H9IN2O4/c13-8 -3-1-2-6-7(8)4-14-10(11(6 )18)12(19)15-5-9(16)17/h1 -4,18H,5H2,(H,15,19)(H,16 ,17); FUMNLXHPILGSLC-UHFFFAOYSA-N |
OC(=O)CNC(=O)c1ncc2c(I)cccc2c1O; O=C(O)C NC(=O)c2ncc1c(I)cccc1c2O; c1cc2c(cnc(c2O )C(=O)NCC(=O)O)c(c1)I |
N-[(4-HYDROXY-8-IODOISOQUINOLIN-3-YL)CARBONYL]GLYCINE |
| 5468 | 4HH ZINC000087529030 |
0 | C14 H28 N3 O9 P S | InChI=1S/C14H28N3O9PS/c1- 14(2,8-26-27(23,24)25-7-9 (15)13(21)22)11(19)12(20) 17-4-3-10(18)16-5-6-28/h9 ,11,19,28H,3-8,15H2,1-2H3 ,(H,16,18)(H,17,20)(H,21, 22)(H,23,24)/t9-,11-/m0/s 1; JVRAFVIBQUUZKZ-ONGXEEELSA-N |
O=C(O)C(N)COP(O)(=O)OCC(C)(C(C(=O)NCCC(= O)NCCS)O)C; CC(C)(COP(=O)(O)OCC(C(=O)O)N )C(C(=O)NCCC(=O)NCCS)O; CC(C)(COP(=O)(O) OC[C@@H](C(=O)O)N)[C@H](C(=O)NCCC(=O)NCC S)O; CC(C)(CO[P](O)(=O)OC[CH](N)C(O)=O)[ CH](O)C(=O)NCCC(=O)NCCS; CC(C)(CO[P](O)( =O)OC[C@H](N)C(O)=O)[C@@H](O)C(=O)NCCC(= O)NCCS |
4'-phosphopanthetheine-serine; O-[(S)-hydroxy{[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl]oxy}phosphoryl]-L-serine |
| 5469 | 4HI CHEMBL488636 ZINC000011687503 |
8 | C27 H32 F N3 O5 | InChI=1S/C27H32FN3O5/c1-1 7(2)25-24(27(36)29-16-18- 6-4-3-5-7-18)30-26(19-8-1 0-20(28)11-9-19)31(25)13- 12-21(32)14-22(33)15-23(3 4)35/h3-11,17,21-22,32-33 H,12-16H2,1-2H3,(H,29,36) (H,34,35)/t21-,22-/m1/s1; ATGOOVTXNDYCBK-FGZHOGPDSA-N |
CC(C)c1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c( nc1C(=O)NCc2ccccc2)c3ccc(F)cc3; CC(C)c1c (nc(n1CCC(CC(CC(=O)O)O)O)c2ccc(cc2)F)C(= O)NCc3ccccc3; CC(C)c1c(nc(n1CC[C@H](C[C@ H](CC(=O)O)O)O)c2ccc(cc2)F)C(=O)NCc3cccc c3; CC(C)c1n(CC[CH](O)C[CH](O)CC(O)=O)c( nc1C(=O)NCc2ccccc2)c3ccc(F)cc3; O=C(O)CC (O)CC(O)CCn2c(c(nc2c1ccc(F)cc1)C(=O)NCc3 ccccc3)C(C)C |
(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid |
| 5470 | 4HJ ZINC000263620275 |
0 | C21 H32 N3 O11 P S | InChI=1S/C21H32N3O11PS/c1 -21(2,12-35-36(32,33)34-1 1-14(22)19(29)30)17(27)18 (28)24-8-7-16(26)23-9-10- 37-20(31)13-5-3-4-6-15(13 )25/h3-6,14,17,25,27H,7-1 2,22H2,1-2H3,(H,23,26)(H, 24,28)(H,29,30)(H,32,33)/ t14-,17-/m0/s1; BMLYEIIYGCXYAM-YOEHRIQHSA-N |
CC(C)(CO[P](O)(=O)OC[C@H](N)C(O)=O)[C@@H ](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O; CC( C)(COP(=O)(O)OCC(C(=O)O)N)C(C(=O)NCCC(=O )NCCSC(=O)c1ccccc1O)O; CC(C)(CO[P](O)(=O )OC[CH](N)C(O)=O)[CH](O)C(=O)NCCC(=O)NCC SC(=O)c1ccccc1O; NC(COP(O)(OCC(C)(C)C(C( NCCC(NCCSC(c1c(cccc1)O)=O)=O)=O)O)=O)C(= O)O; CC(C)(COP(=O)(O)OC[C@@H](C(=O)O)N)[ C@H](C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O)O |
O-[(R)-hydroxy{[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl]oxy}phosphoryl]-L-serine |
| 5471 | 4HK ZINC000095921202 |
1 | C22 H20 N4 O2 | InChI=1S/C22H20N4O2/c1-2- 13-7-18-15(9-20(13)28-17- 5-6-27-12-17)8-19-21(25-2 6-22(18)19)14-3-4-16(10-2 3)24-11-14/h3-4,7,9,11,17 H,2,5-6,8,12H2,1H3,(H,25, 26)/t17-/m0/s1; OAWMFMUHXBYJGX-KRWDZBQOSA-N |
N#Cc1ncc(cc1)c2c5c(nn2)c4cc(c(OC3CCOC3)c c4C5)CC; CCc1cc2c(Cc3c([nH]nc23)c4ccc(nc 4)C#N)cc1O[C@H]5CCOC5; CCc1cc-2c(cc1OC3C COC3)Cc4c2n[nH]c4c5ccc(nc5)C#N; CCc1cc-2 c(cc1O[C@H]3CCOC3)Cc4c2n[nH]c4c5ccc(nc5) C#N; CCc1cc2c(Cc3c([nH]nc23)c4ccc(nc4)C# N)cc1O[CH]5CCOC5 |
5-{7-ethyl-6-[(3S)-tetrahydrofuran-3-yloxy]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl}pyridine-2-carbonitrile |
| 5472 | 4HL ZINC000098208488 |
0 | C16 H17 N3 O5 | InChI=1S/C16H17N3O5/c17-1 2(16(23)24)5-10-6-13(15(2 2)7-14(10)21)19-18-8-9-1- 3-11(20)4-2-9/h1-4,6-7,12 ,18,20,22H,5,8,17H2,(H,23 ,24)/b19-13+/t12-/m0/s1; RJWQUSDGNJBNSR-NHLWYUBBSA-N |
c1cc(ccc1CN/[NH+]=C/2\C=C(C(=O)C=C2[O-]) C[C@@H](C(=O)O)N)O; N[CH](CC1=CC(=[NH+]N Cc2ccc(O)cc2)C(=CC1=O)[O-])C(O)=O; O=C1C =C([O-])/C(C=C1CC(C(=O)O)N)=[NH+]/NCc2cc c(O)cc2; N[C@@H](CC1=CC(=[NH+]NCc2ccc(O) cc2)C(=CC1=O)[O-])C(O)=O; c1cc(ccc1CN[NH +]=C2C=C(C(=O)C=C2[O-])CC(C(=O)O)N)O |
(6E)-4-[(2S)-2-amino-2-carboxyethyl]-6-[2-(4-hydroxybenzyl)hydraziniumylidene]-3-oxocyclohexa-1,4-dien-1-olate |
| 5473 | 4HM DB03764 ZINC000014880918 |
1 | C7 H8 O4 | InChI=1S/C7H8O4/c1-10-7-4 -5(11-9)2-3-6(7)8/h2-4,8- 9H,1H3; DNBCLSZROQUYQN-UHFFFAOYSA-N |
Oc1ccc(OO)cc1OC; COc1cc(OO)ccc1O; COc1cc (ccc1O)OO |
4-HYDROPEROXY-2-METHOXY-PHENOL |
| 5474 | 4HN CHEMBL1957361 ZINC000073310904 |
2 | C23 H17 N3 O2 | InChI=1S/C23H17N3O2/c1-2- 28-21-6-4-3-5-17(21)15-7- 9-16(10-8-15)22-18(13-24) 23(27)19-14-25-12-11-20(1 9)26-22/h3-12,14H,2H2,1H3 ,(H,26,27); IMYDUDGJIZQSHN-UHFFFAOYSA-N |
CCOc1ccccc1c2ccc(cc2)c3c(c(c4cnccc4n3)O) C#N; CCOc1ccccc1c2ccc(cc2)c3nc4ccncc4c(O )c3C#N; N#Cc1c(O)c4c(nc1c3ccc(c2ccccc2OC C)cc3)ccnc4 |
2-(2'-ETHOXYBIPHENYL-4-YL)-4-HYDROXY-1,6-NAPHTHYRIDINE-3-CARBONITRILE |
| 5475 | 4HO | 1 | C6 H7 N O2 | InChI=1S/C6H7NO2/c1-5-2-3 -7(9)6(8)4-5/h2-4,9H,1H3; AFXHVMLWGXYZJA-UHFFFAOYSA-N |
CC1=CC(=O)N(C=C1)O; O=C1C=C(C=CN1O)C; CC 1=CC(=O)N(O)C=C1 |
1-hydroxy-4-methylpyridin-2(1H)-one |
| 5476 | 4HP CHEMBL1772 ZINC000000213065 |
24 | C8 H8 O3 | InChI=1S/C8H8O3/c9-7-3-1- 6(2-4-7)5-8(10)11/h1-4,9H ,5H2,(H,10,11); XQXPVVBIMDBYFF-UHFFFAOYSA-N |
OC(=O)Cc1ccc(O)cc1; c1cc(ccc1CC(=O)O)O; O=C(O)Cc1ccc(O)cc1 |
4-HYDROXYPHENYLACETATE |
| 5477 | 4HQ ZINC000019286084 |
1 | C8 H13 N5 O2 | InChI=1S/C8H13N5O2/c1-12- 2-4-13(5-3-12)8(14)6-7(9) 11-15-10-6/h2-5H2,1H3,(H2 ,9,11); KQKPEPOSSQPUOT-UHFFFAOYSA-N |
CN1CCN(CC1)C(=O)c2c(non2)N; N2(C(c1c(non 1)N)=O)CCN(CC2)C; CN1CCN(CC1)C(=O)c2nonc 2N |
(4-amino-1,2,5-oxadiazol-3-yl)(4-methylpiperazin-1-yl)methanone |
| 5478 | 4HR ZINC000001996019 |
2 | C7 H7 Br O | InChI=1S/C7H7BrO/c8-7-4-2 -1-3-6(7)5-9/h1-4,9H,5H2; IOWGHQGLUMEZKG-UHFFFAOYSA-N |
OCc1ccccc1Br; c1ccc(c(c1)CO)Br; c1(CO)cc ccc1Br |
(2-bromophenyl)methanol |
| 5479 | 4HS CHEMBL1362250 ZINC000008772776 |
1 | C5 H4 Br N O | InChI=1S/C5H4BrNO/c6-4-1- 2-5(8)7-3-4/h1-3H,(H,7,8); NDMZZQRNZFWMEZ-UHFFFAOYSA-N |
BrC1=CNC(=O)C=C1; C1=CC(=O)NC=C1Br; C=1N C(=O)C=CC=1Br |
5-bromopyridin-2(1H)-one |
| 5480 | 4HT ZINC000005843989 |
0 | C11 H12 N2 O3 | InChI=1S/C11H12N2O3/c12-7 (11(15)16)4-6-5-13-8-2-1- 3-9(14)10(6)8/h1-3,5,7,13 -14H,4,12H2,(H,15,16)/t7- /m0/s1; QSHLMQDRPXXYEE-ZETCQYMHSA-N |
N[C@@H](Cc1c[nH]c2cccc(O)c12)C(O)=O; O=C (O)C(N)Cc2c1c(cccc1O)nc2; c1cc2c(c(c1)O) c(c[nH]2)C[C@@H](C(=O)O)N; N[CH](Cc1c[nH ]c2cccc(O)c12)C(O)=O; c1cc2c(c(c1)O)c(c[ nH]2)CC(C(=O)O)N |
4-HYDROXYTRYPTOPHAN |
| 5481 | 4HU ZINC000012496091 |
1 | C6 H6 Br N O | InChI=1S/C6H6BrNO/c7-6-3- 1-2-5(4-9)8-6/h1-3,9H,4H2; XDDGKNRSCDEWBR-UHFFFAOYSA-N |
c1cc(nc(c1)Br)CO; OCc1cccc(Br)n1; c1(ccc c(Br)n1)CO |
(6-bromopyridin-2-yl)methanol |
| 5482 | 4HV ZINC000095921331 |
2 | C23 H22 N2 O5 | InChI=1S/C23H22N2O5/c1-28 -20-7-6-17(10-22(20)29-2) 21-11-18(14-30-21)23(27)2 5-19(13-26)9-15-4-3-5-16( 8-15)12-24/h3-8,10-11,14, 19,26H,9,13H2,1-2H3,(H,25 ,27)/t19-/m1/s1; WYLRQKDQMNFNCH-LJQANCHMSA-N |
COc1ccc(cc1OC)c2occ(c2)C(=O)N[CH](CO)Cc3 cccc(c3)C#N; O=C(c1cc(oc1)c2cc(OC)c(OC)c c2)NC(Cc3cccc(C#N)c3)CO; COc1ccc(cc1OC)c 2cc(co2)C(=O)NC(Cc3cccc(c3)C#N)CO; COc1c cc(cc1OC)c2cc(co2)C(=O)N[C@H](Cc3cccc(c3 )C#N)CO; COc1ccc(cc1OC)c2occ(c2)C(=O)N[C @@H](CO)Cc3cccc(c3)C#N |
N-[(2R)-1-(3-cyanophenyl)-3-hydroxypropan-2-yl]-5-(3,4-dimethoxyphenyl)furan-3-carboxamide |
| 5483 | 4HW ZINC000200578944 |
1 | C18 H16 N8 | InChI=1S/C18H16N8/c19-17- 24-18(23-14-9-5-2-6-10-14 )25-26(17)16-11-15(20-12- 21-16)22-13-7-3-1-4-8-13/ h1-12H,(H,20,21,22)(H3,19 ,23,24,25); PYFLNUFSEAXOHE-UHFFFAOYSA-N |
c1cc(ccc1)Nc2cc(ncn2)n3c(N)nc(n3)Nc4cccc c4; c1ccc(cc1)Nc2cc(ncn2)n3c(nc(n3)Nc4cc ccc4)N; Nc1nc(Nc2ccccc2)nn1c3cc(Nc4ccccc 4)ncn3 |
N~3~-phenyl-1-[6-(phenylamino)pyrimidin-4-yl]-1H-1,2,4-triazole-3,5-diamine |
| 5484 | 4HX CHEMBL427286 ZINC000014977543 |
2 | C11 H22 N8 O5 | InChI=1S/C11H22N8O5/c12-7 (2-1-3-15-11(14)17-19(23) 24)10(21)18(22)6-4-8(9(13 )20)16-5-6/h6-8,16,22H,1- 5,12H2,(H2,13,20)(H3,14,1 5,17)/t6-,7+,8+/m1/s1; CTHMJCQUZVLLJU-CSMHCCOUSA-N |
N[C@@H](CCCNC(=N)N[N+]([O-])=O)C(=O)N(O) [C@H]1CN[C@@H](C1)C(N)=O; [H]/N=C(/NCCC[ C@@H](C(=O)N([C@@H]1C[C@H](NC1)C(=O)N)O) N)\N[N+](=O)[O-]; O=C(N)C1NCC(N(O)C(=O)C (N)CCCNC(=[N@H])N[N+]([O-])=O)C1; N[CH]( CCCNC(=N)N[N+]([O-])=O)C(=O)N(O)[CH]1CN[ CH](C1)C(N)=O; [H]N=C(NCCCC(C(=O)N(C1CC( NC1)C(=O)N)O)N)N[N+](=O)[O-] |
(4R)-4-(HYDROXY{N~5~-[IMINO(NITROAMINO)METHYL]-L-ORNITHYL}AMINO)-L-PROLINAMIDE; 4-N-(NW-NITRO-L-ARGININYL)-TRANS-4-HYDROXYAMINO-L-PROLINE AMIDE |
| 5485 | 4HY CHEMBL41632 DB03604 ZINC000004217580 |
19 | C14 H9 I3 O4 | InChI=1S/C14H9I3O4/c15-9- 6-8(1-2-12(9)18)21-14-10( 16)3-7(4-11(14)17)5-13(19 )20/h1-4,6,18H,5H2,(H,19, 20); UOWZUVNAGUAEQC-UHFFFAOYSA-N |
Ic2cc(Oc1c(I)cc(cc1I)CC(=O)O)ccc2O; OC(= O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1; c1cc (c(cc1Oc2c(cc(cc2I)CC(=O)O)I)I)O |
[4-(4-HYDROXY-3-IODO-PHENOXY)-3,5-DIIODO-PHENYL]-ACETIC ACID |
| 5486 | 4HZ ZINC000145219205 |
1 | C16 H13 Cl F4 N6 O | InChI=1S/C16H13ClF4N6O/c1 -7(15(28)25-6-16(19,20)21 )26-14-11(18)5-24-13(27-1 4)10-4-23-12-9(10)2-8(17) 3-22-12/h2-5,7H,6H2,1H3,( H,22,23)(H,25,28)(H,24,26 ,27)/t7-/m0/s1; JWSTVRZOAIEUAO-ZETCQYMHSA-N |
C(Nc1c(F)cnc(n1)c2cnc3c2cc(cn3)Cl)(C)C(N CC(F)(F)F)=O; CC(C(=O)NCC(F)(F)F)Nc1c(cn c(n1)c2c[nH]c3c2cc(cn3)Cl)F; C[C@@H](C(= O)NCC(F)(F)F)Nc1c(cnc(n1)c2c[nH]c3c2cc(c n3)Cl)F; C[CH](Nc1nc(ncc1F)c2c[nH]c3ncc( Cl)cc23)C(=O)NCC(F)(F)F; C[C@H](Nc1nc(nc c1F)c2c[nH]c3ncc(Cl)cc23)C(=O)NCC(F)(F)F |
N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-L-alaninamide |
| 5487 | 4I0 | 1 | C30 H34 F2 N8 O S | InChI=1S/C30H34F2N8OS/c1- 3-24-29(36(2)30-35-28(25( 16-33)42-30)20-4-6-21(31) 7-5-20)40-18-23(8-9-26(40 )34-24)38-14-12-37(13-15- 38)19-27(41)39-11-10-22(3 2)17-39/h4-9,18,22,30,35H ,3,10-15,17,19H2,1-2H3/t2 2-,30+/m1/s1; HIEJMXWIPDOGLP-RCRUUEGKSA-N |
CCc1nc2ccc(cn2c1N(C)[CH]3NC(=C(S3)C#N)c4 ccc(F)cc4)N5CCN(CC5)CC(=O)N6CC[CH](F)C6; CCc1c(n2cc(ccc2n1)N3CCN(CC3)CC(=O)N4CCC (C4)F)N(C)C5NC(=C(S5)C#N)c6ccc(cc6)F; CC c1c(n2cc(ccc2n1)N3CCN(CC3)CC(=O)N4CC[C@H ](C4)F)N(C)C5NC(=C(S5)C#N)c6ccc(cc6)F; C Cc1nc2ccc(cn2c1N(C)[C@@H]3NC(=C(S3)C#N)c 4ccc(F)cc4)N5CCN(CC5)CC(=O)N6CC[C@@H](F) C6 |
2-[[2-ethyl-6-[4-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-2,3-dihydro-1,3-thiazole-5-carbonitrile |
| 5488 | 4I1 CHEMBL3139878 ZINC000008221028 |
7 | C18 H34 O2 | InChI=1S/C18H34O2/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-16-17-18(19)20/h12-1 3H,2-11,14-17H2,1H3,(H,19 ,20)/b13-12-; CNVZJPUDSLNTQU-SEYXRHQNSA-N |
CCCCCCCCCCC\C=C/CCCCC(O)=O; CCCCCCCCCCCC =CCCCCC(=O)O; CCCCCCCCCCCC=CCCCCC(O)=O; CCCCCCCCCCC/C=C\CCCCC(=O)O |
Petroselinic acid |
| 5489 | 4I2 ZINC000002571121 |
4 | C18 H14 F3 N3 O S | InChI=1S/C18H14F3N3OS/c1- 11(25)22-14-7-5-12(6-8-14 )16-10-26-17(24-16)23-15- 4-2-3-13(9-15)18(19,20)21 /h2-10H,1H3,(H,22,25)(H,2 3,24); WCPMDFWXUJATQO-UHFFFAOYSA-N |
CC(=O)Nc1ccc(cc1)c2csc(n2)Nc3cccc(c3)C(F )(F)F; CC(=O)Nc1ccc(cc1)c2csc(Nc3cccc(c3 )C(F)(F)F)n2; CC(=O)Nc1ccc(cc1)c1csc(Nc2 cccc(c2)C(F)(F)F)n1 |
N-(4-{2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl}phenyl)acetamide |
| 5490 | 4I4 ZINC000098208489 |
1 | C20 H27 N6 O3 | InChI=1S/C20H26N6O3/c21-1 9(28)16-9-5-11-25(16)20(2 9)17-12-15(23-24-22)13-26 (17)18(27)10-4-8-14-6-2-1 -3-7-14/h1-3,6-7,15-17,22 H,4-5,8-13H2,(H-,21,28)/p +1/t15-,16-,17-/m0/s1; MSQNNNMEZVPGEM-ULQDDVLXSA-O |
O=C(N1C(C(O)=[N@H])CCC1)C3N(C(=O)CCCc2cc ccc2)CC(/N=[N+]=[N@H])C3; [H]/N=C(/[C@@H ]1CCCN1C(=O)[C@@H]2C[C@@H](CN2C(=O)CCCc3 ccccc3)N=[N+]=N)\O; c1ccc(cc1)CCCC(=O)N2 CC(CC2C(=O)N3CCCC3C(=N)O)N=[N+]=N; OC(=N )[CH]1CCCN1C(=O)[CH]2C[CH](CN2C(=O)CCCc3 ccccc3)N=[N+]=N; OC(=N)[C@@H]1CCCN1C(=O) [C@@H]2C[C@@H](CN2C(=O)CCCc3ccccc3)N=[N+ ]=N |
(5R,6R,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-5-CYCLOHEXYL-6-HYDROXY-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE |
| 5491 | 4I5 CHEMBL198609 ZINC000000499303 |
6 | C14 H15 Cl N2 O | InChI=1S/C14H15ClN2O/c15- 8-5-6-12-11(7-8)9-3-1-2-4 -10(14(16)18)13(9)17-12/h 5-7,10,17H,1-4H2,(H2,16,1 8)/t10-/m0/s1; ABIVOOWWGYJNLV-JTQLQIEISA-N |
NC(=O)[C@H]1CCCCc2c1[nH]c3ccc(Cl)cc23; c 1cc2c(cc1Cl)c3c([nH]2)C(CCCC3)C(=O)N; c1 cc2c(cc1Cl)c3c([nH]2)[C@H](CCCC3)C(=O)N; NC(=O)[CH]1CCCCc2c1[nH]c3ccc(Cl)cc23; C lc2cc1c3c(nc1cc2)C(C(=O)N)CCCC3 |
(6S)-2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-6-carboxamide |
| 5492 | 4I6 CHEMBL426404 ZINC000038141429 |
1 | C9 H F17 O2 | InChI=1S/C9HF17O2/c10-2(1 1,1(27)28)3(12,13)4(14,15 )5(16,17)6(18,19)7(20,21) 8(22,23)9(24,25)26/h(H,27 ,28); UZUFPBIDKMEQEQ-UHFFFAOYSA-N |
C(=O)(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)( F)F)(F)F)(F)F)(F)F)(F)F)O; OC(=O)C(F)(F) C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)( F)C(F)(F)F |
perfluorononanoic acid |
| 5493 | 4I7 | 4 | C34 H32 F3 N5 O3 S | InChI=1S/C34H32F3N5O3S/c1 -44-28-11-10-21(18-29(28) 45-19-22-6-2-5-9-26(22)34 (35,36)37)30-24-7-3-4-8-2 5(24)33(43)42(40-30)23-12 -15-41(16-13-23)32-31-27( 14-17-46-31)38-20-39-32/h 2-6,9-11,14,17-18,20,23-2 5H,7-8,12-13,15-16,19H2,1 H3/t24-,25+/m0/s1; BVADHKPPTNFKBH-LOSJGSFVSA-N |
COc1ccc(cc1OCc2ccccc2C(F)(F)F)C3=NN(C4CC N(CC4)c5ncnc6ccsc56)C(=O)[CH]7CC=CC[CH]3 7; COc1ccc(cc1OCc2ccccc2C(F)(F)F)C3=NN(C (=O)C4C3CC=CC4)C5CCN(CC5)c6c7c(ccs7)ncn6 ; COc1ccc(cc1OCc2ccccc2C(F)(F)F)C3=NN(C( =O)[C@H]4[C@@H]3CC=CC4)C5CCN(CC5)c6c7c(c cs7)ncn6; COc1ccc(cc1OCc2ccccc2C(F)(F)F) C3=NN(C4CCN(CC4)c5ncnc6ccsc56)C(=O)[C@@H ]7CC=CC[C@H]37 |
(4~{a}~{S},8~{a}~{R})-4-[4-methoxy-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one |
| 5494 | 4I8 CHEMBL4087272 ZINC000039247236 |
1 | C9 H7 N O4 | InChI=1S/C9H7NO4/c1-13-8( 11)5-2-3-6-7(4-5)14-9(12) 10-6/h2-4H,1H3,(H,10,12); FUJBKRLYHYJMNF-UHFFFAOYSA-N |
COC(=O)c1ccc2NC(=O)Oc2c1; COC(=O)c1ccc2c (c1)OC(=O)N2 |
methyl 2-oxidanylidene-3~{H}-1,3-benzoxazole-6-carboxylate |
| 5495 | 4I9 CHEMBL4862535 |
1 | C15 H11 Cl N2 O2 | InChI=1S/C15H11ClN2O2/c1- 9-12(16)7-17-8-14(9)20-15 (19)11-3-2-4-13-10(11)5-6 -18-13/h2-8,18H,1H3; IUYFODOLXCDVEV-UHFFFAOYSA-N |
Cc1c(Cl)cncc1OC(=O)c2cccc3[nH]ccc23; Cc1 c(cncc1Cl)OC(=O)c2cccc3c2cc[nH]3; Cc1c(C l)cncc1OC(=O)c1cccc2[NH]ccc12 |
5-chloro-4-methylpyridin-3-yl 1H-indole-4-carboxylate |
| 5496 | 4IA CHEMBL116158 ZINC000000151915 |
2 | C10 H12 O2 | InChI=1S/C10H12O2/c1-7(2) 8-3-5-9(6-4-8)10(11)12/h3 -7H,1-2H3,(H,11,12); CKMXAIVXVKGGFM-UHFFFAOYSA-N |
CC(C)c1ccc(cc1)C(O)=O; CC(C)c1ccc(cc1)C( =O)O |
4-propan-2-ylbenzoic acid |
| 5497 | 4IB | 1 | C15 H12 I4 O2 | InChI=1S/C15H12I4O2/c1-15 (2,7-3-9(16)13(20)10(17)4 -7)8-5-11(18)14(21)12(19) 6-8/h3-6,20-21H,1-2H3; ISISIYIPOKCZRJ-UHFFFAOYSA-N |
CC(C)(c1cc(I)c(O)c(I)c1)c2cc(I)c(O)c(I)c 2; CC(C)(c1cc(c(c(c1)I)O)I)c2cc(c(c(c2)I )O)I |
TETRAIODOBISPHENOLA |
| 5498 | 4IC | 2 | C7 H8 N2 O2 | InChI=1S/C7H8N2O2/c10-7(1 1)3-1-2-6-4-8-5-9-6/h1-2, 4-5H,3H2,(H,8,9)(H,10,11) /b2-1+; KGQDUHSSIRUHKI-OWOJBTEDSA-N |
OC(=O)CC=Cc1c[nH]cn1; OC(=O)C\C=C\c1c[nH ]cn1; O=C(O)C/C=C/c1ncnc1; c1c(nc[nH]1)/ C=C/CC(=O)O; c1c(nc[nH]1)C=CCC(=O)O |
(3E)-4-(1H-imidazol-4-yl)but-3-enoic acid |
| 5499 | 4ID CHEMBL2402206 ZINC000045987605 |
6 | C21 H18 F3 N3 O4 S2 | InChI=1S/C21H18F3N3O4S2/c 1-12-7-8-16(13(2)9-12)33( 30,31)17-10-25-20(27-19(1 7)29)32-11-18(28)26-15-6- 4-3-5-14(15)21(22,23)24/h 3-10H,11H2,1-2H3,(H,26,28 )(H,25,27,29); XHKKCXMZBGDTIT-UHFFFAOYSA-N |
Cc1ccc(c(c1)C)S(=O)(=O)C2=CN=C(NC2=O)SCC (=O)Nc3ccccc3C(F)(F)F; Cc1ccc(c(C)c1)[S] (=O)(=O)C2=CN=C(NC2=O)SCC(=O)Nc3ccccc3C( F)(F)F; O=S(=O)(C2=CN=C(SCC(=O)Nc1ccccc1 C(F)(F)F)NC2=O)c3ccc(cc3C)C |
2-({5-[(2,4-dimethylphenyl)sulfonyl]-6-oxo-1,6-dihydropyrimidin-2-yl}sulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide |
| 5500 | 4IE CHEMBL2220409 ZINC000095564651 |
1 | C25 H31 Br N | InChI=1S/C25H31BrN/c1-25( 2)21-14-13-20(23(25)15-21 )17-27(3,4)16-18-9-11-19( 12-10-18)22-7-5-6-8-24(22 )26/h5-13,21,23H,14-17H2, 1-4H3/q+1/t21-,23-/m0/s1; BDKXRZBYASMPGB-GMAHTHKFSA-N |
CC1(C)[CH]2CC=C(C[N+](C)(C)Cc3ccc(cc3)c4 ccccc4Br)[CH]1C2; CC1(C)[C@H]2CC=C(C[N+] (C)(C)Cc3ccc(cc3)c4ccccc4Br)[C@@H]1C2; C C1(C2CC=C(C1C2)C[N+](C)(C)Cc3ccc(cc3)c4c cccc4Br)C; CC1([C@H]2CC=C([C@@H]1C2)C[N+ ](C)(C)Cc3ccc(cc3)c4ccccc4Br)C |
[4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethyl-azanium; VUF11222 |
| 5501 | 4IF CHEMBL1236642 DB04801 ZINC000014881303 |
1 | C18 H34 O2 | InChI=1S/C18H34O2/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-16-17-18(19)20/h7-8H ,2-6,9-17H2,1H3,(H,19,20) /b8-7-; UWHZIFQPPBDJPM-FPLPWBNLSA-N |
CCCCCC/C=C\CCCCCCCCCC(=O)O; CCCCCC\C=C/C CCCCCCCCC(O)=O; CCCCCCC=CCCCCCCCCCC(=O)O ; CCCCCCC=CCCCCCCCCCC(O)=O |
cis-vaccenic acid |
| 5502 | 4IG DB07113 ZINC000014966309 |
2 | C24 H25 F2 N5 O3 | InChI=1S/C24H25F2N5O3/c1- 3-17-20(22(27)30-24(28)29 -17)13-5-6-19-18(11-13)31 (7-4-8-33-2)23(32)21(34-1 9)14-9-15(25)12-16(26)10- 14/h5-6,9-12,21H,3-4,7-8H 2,1-2H3,(H4,27,28,29,30)/ t21-/m0/s1; KHZQOXQOUCGGGA-NRFANRHFSA-N |
CCc1c(c(nc(n1)N)N)c2ccc3c(c2)N(C(=O)C(O3 )c4cc(cc(c4)F)F)CCCOC; CCc1nc(N)nc(N)c1c 2ccc3O[CH](C(=O)N(CCCOC)c3c2)c4cc(F)cc(F )c4; Fc1cc(cc(F)c1)C4Oc3ccc(c2c(nc(nc2N) N)CC)cc3N(C4=O)CCCOC; CCc1nc(N)nc(N)c1c2 ccc3O[C@H](C(=O)N(CCCOC)c3c2)c4cc(F)cc(F )c4 |
(2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE |
| 5503 | 4IH CHEMBL4117684 |
1 | C17 H21 Cl N2 O2 S | InChI=1S/C17H21ClN2O2S/c1 -23(21,22)20-11-5-10-19-1 3-14-8-9-16(17(18)12-14)1 5-6-3-2-4-7-15/h2-4,6-9,1 2,19-20H,5,10-11,13H2,1H3; LUZVYKGXPCFBGZ-UHFFFAOYSA-N |
C[S](=O)(=O)NCCCNCc1ccc(c(Cl)c1)c2ccccc2 ; CS(=O)(=O)NCCCNCc1ccc(c(c1)Cl)c2ccccc2 |
~{N}-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propyl]methanesulfonamide |
| 5504 | 4II ZINC000015721946 |
0 | C9 H10 N4 O2 | InChI=1S/C9H10N4O2/c10-8( 9(14)15)5-6-1-3-7(4-2-6)1 2-13-11/h1-4,8H,5,10H2,(H ,14,15)/t8-/m0/s1; NEMHIKRLROONTL-QMMMGPOBSA-N |
c1cc(ccc1CC(C(=O)O)N)N=[N+]=[N-]; c1cc(c cc1C[C@@H](C(=O)O)N)N=[N+]=[N-]; N[C@@H] (Cc1ccc(cc1)N=[N+]=[N-])C(O)=O; N[CH](Cc 1ccc(cc1)N=[N+]=[N-])C(O)=O |
(2~{S})-2-azanyl-3-(4-azidophenyl)propanoic acid |
| 5505 | 4IJ CHEMBL4874639 |
1 | C14 H11 Cl N2 O2 | InChI=1S/C14H11ClN2O2/c15 -9-6-10(8-16-7-9)19-14(18 )12-2-1-3-13-11(12)4-5-17 -13/h1-3,6-8,17H,4-5H2; JROSKNTUYSPHGX-UHFFFAOYSA-N |
Clc1cncc(OC(=O)c2cccc3NCCc23)c1; c1cc(c2 c(c1)NCC2)C(=O)Oc3cc(cnc3)Cl; Clc1cc(cnc 1)OC(=O)c1cccc2NCCc12 |
5-chloropyridin-3-yl 2,3-dihydro-1H-indole-4-carboxylate |
| 5506 | 4IK ZINC000098208490 |
5 | C16 H25 N7 O5 | InChI=1S/C16H25N7O5/c17-4 -7(1-2-8(18)16(26)27)3-9- 11(24)12(25)15(28-9)23-6- 22-10-13(19)20-5-21-14(10 )23/h5-9,11-12,15,24-25H, 1-4,17-18H2,(H,26,27)(H2, 19,20,21)/t7-,8-,9+,11+,1 2+,15+/m0/s1; CPUNUFGYWFHFOF-TVDBPQCTSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CC(CCC(C(=O )O)N)CN)O)O)N; NC[C@@H](CC[C@H](N)C(O)=O )C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c( N)ncnc23; O=C(O)C(N)CCC(CN)CC3OC(n2cnc1c (ncnc12)N)C(O)C3O; c1nc(c2c(n1)n(cn2)[C@ H]3[C@@H]([C@@H]([C@H](O3)C[C@H](CC[C@@H ](C(=O)O)N)CN)O)O)N; NC[CH](CC[CH](N)C(O )=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N) ncnc23 |
(2S,5S)-2,6-diamino-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}hexanoic acid |
| 5507 | 4IL ZINC000238730909 |
6 | C27 H31 N3 O5 | InChI=1S/C27H31N3O5/c1-15 (2)10-12-28-20-14-17(35-5 )8-9-18(20)22-23(28)21(13 -16(3)4)30-25(32)19-7-6-1 1-29(19)26(33)27(30,34)24 (22)31/h8-10,13-14,19,21, 34H,6-7,11-12H2,1-5H3/t19 -,21-,27+/m0/s1; PKXCLEPXRNTYPU-BKCZMFJTSA-N |
COc1ccc2c(c1)n(CC=C(C)C)c3[C@H](C=C(C)C) N4C(=O)[C@@H]5CCCN5C(=O)[C@]4(O)C(=O)c23 ; CC(=CCn1c2cc(ccc2c3c1C(N4C(=O)C5CCCN5C (=O)C4(C3=O)O)C=C(C)C)OC)C; CC(=CCn1c2cc (ccc2c3c1[C@@H](N4C(=O)[C@@H]5CCCN5C(=O) [C@@]4(C3=O)O)C=C(C)C)OC)C; COc1ccc2c(c1 )n(CC=C(C)C)c3[CH](C=C(C)C)N4C(=O)[CH]5C CCN5C(=O)[C]4(O)C(=O)c23 |
13-Oxofumitremorgin B; (1R,12S,15S)-1-hydroxy-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-2,14,20-trione |
| 5508 | 4IM | 2 | C6 H16 O18 P4 | InChI=1S/C6H16O18P4/c7-1- 3(21-25(9,10)11)2(8)5(23- 27(15,16)17)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-; CIPFCGZLFXVXBG-FAEUDGQSSA-N |
O[CH]1[CH](O[P](O)(O)=O)[CH](O)[CH](O[P] (O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)( O)=O; O[C@H]1[C@H](O[P](O)(O)=O)[C@@H](O )[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O) [C@@H]1O[P](O)(O)=O; C1(C(C(C(C(C1OP(=O) (O)O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O) O; [C@H]1([C@H](C([C@H]([C@@H](C1OP(=O)( O)O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O |
scyllo-inositol 1,2,3,5-tetrakisphosphate; [(1R,2S,4R,5S)-2,4-bis(oxidanyl)-3,5,6-triphosphonooxy-cyclohexyl] dihydrogen phosphate |
| 5509 | 4IN DB02286 ZINC000053683620 |
0 | C11 H13 N3 O2 | InChI=1S/C11H13N3O2/c12-7 -2-1-3-9-10(7)6(5-14-9)4- 8(13)11(15)16/h1-3,5,8,14 H,4,12-13H2,(H,15,16)/t8- /m0/s1; JUDQOTGDEFNIKF-QMMMGPOBSA-N |
N[C@@H](Cc1c[nH]c2cccc(N)c12)C(O)=O; c1c c(c2c(c1)[nH]cc2CC(C(=O)O)N)N; c1cc(c2c( c1)[nH]cc2C[C@@H](C(=O)O)N)N; N[CH](Cc1c [nH]c2cccc(N)c12)C(O)=O; O=C(O)C(N)Cc2c1 c(cccc1nc2)N |
4-AMINO-L-TRYPTOPHAN; 2-AMINO-3-(4-AMINO-1H-INDOL-3-YL)PROPANOIC ACID |
| 5510 | 4IO CHEMBL496316 ZINC000040974525 |
1 | C20 H12 Cl N3 O6 S | InChI=1S/C20H12ClN3O6S/c2 1-15-9-17(12-22-11-15)30- 20(25)14-4-5-19-13(8-14)6 -7-23(19)31(28,29)18-3-1- 2-16(10-18)24(26)27/h1-12 H; LXKXHISGOOZAGB-UHFFFAOYSA-N |
c1cc(cc(c1)S(=O)(=O)n2ccc3c2ccc(c3)C(=O) Oc4cc(cnc4)Cl)[N+](=O)[O-]; [O-][N+](=O) c1cccc(c1)[S](=O)(=O)n2ccc3cc(ccc23)C(=O )Oc4cncc(Cl)c4; [O-][N+](=O)c1cc(ccc1)S( =O)(=O)n1ccc2cc(ccc21)C(=O)Oc1cc(Cl)cnc1 |
5-chloropyridin-3-yl 1-(3-nitrobenzene-1-sulfonyl)-1H-indole-5-carboxylate |
| 5511 | 4IP CHEMBL23552 DB01863 ZINC000012494830 |
50 | C6 H16 O18 P4 | InChI=1S/C6H16O18P4/c7-1- 3(21-25(9,10)11)2(8)5(23- 27(15,16)17)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-/ m0/s1; CIPFCGZLFXVXBG-CNWJWELYSA-N |
O=P(O)(O)OC1C(O)C(OP(=O)(O)O)C(O)C(OP(=O )(O)O)C1OP(=O)(O)O; [C@H]1([C@H](C([C@H] ([C@H](C1OP(=O)(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)[CH](O)[CH](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)O)O)OP(=O)(O )O)O; O[C@H]1[C@@H](O[P](O)(O)=O)[C@H](O )[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O) [C@H]1O[P](O)(O)=O |
INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE |
| 5512 | 4IQ CHEMBL4870611 |
1 | C19 H25 N3 O4 S2 | InChI=1S/C19H25N3O4S2/c1- 16-2-4-18(5-3-16)14-21-12 -13-27(23,24)22(15-21)11- 10-17-6-8-19(9-7-17)28(20 ,25)26/h2-9H,10-15H2,1H3, (H2,20,25,26); RGMYFIVOQGMVRR-UHFFFAOYSA-N |
Cc1ccc(CN2CC[S](=O)(=O)N(CCc3ccc(cc3)[S] (N)(=O)=O)C2)cc1; Cc1ccc(cc1)CN2CCS(=O)( =O)N(C2)CCc3ccc(cc3)S(=O)(=O)N |
4-[2-[4-[(4-methylphenyl)methyl]-1,1-bis(oxidanylidene)-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide |
| 5513 | 4IR | 15 | C28 H45 Cl Ir N5 O4 S2 | InChI=1S/C18H27N5O4S2.C10 H18.ClH.Ir/c19-9-10-20-29 (26,27)13-7-5-12(6-8-13)2 1-16(24)4-2-1-3-15-17-14( 11-28-15)22-18(25)23-17;1 -6-7(2)9(4)10(5)8(6)3;;/h 5-8,14-15,17,20H,1-4,9-11 ,19H2,(H,21,24)(H2,22,23, 25);6-8H,1-5H3;1H;/q;;;+3 /p-1/t14-,15-,17-;6-,7+,8 -;;/m0.../s1; OPJZDGOSRZOXTM-DYKJULMGSA-M |
C[CH]12[CH]3([Ir+2]1456([CH]2(C4(=C53C)C )C)([NH2]CC[NH]6S(=O)(=O)c7ccc(cc7)NC(=O )CCCC[C@H]8[C@@H]9[C@H](CS8)NC(=O)N9)Cl) C; C[CH]12[CH]3([Ir+2]1456([CH]2(C4(=C53 C)C)C)([NH2]CC[NH]6S(=O)(=O)c7ccc(cc7)NC (=O)CCCCC8C9C(CS8)NC(=O)N9)Cl)C; CC12|[I r++]|3|4|5|6(|NCCN|3[S](=O)(=O)c7ccc(NC( =O)CCCC[C@@H]8SC[C@@H]9NC(=O)N[C@H]89)cc 7)(Cl)|[C@@H]1(C)C|4(=C|5(C)[C@@H]2|6C)C ; CC12|[Ir++]|3|4|5|6(|NCCN|3[S](=O)(=O) c7ccc(NC(=O)CCCC[CH]8SC[CH]9NC(=O)N[CH]8 9)cc7)(Cl)|[CH]1(C)C|4(=C|5(C)[CH]2|6C)C ; Cl[Ir+2]45678(N(S(=O)(=O)c3ccc(NC(=O)C CCCC2SCC1NC(=O)NC12)cc3)CCN4)c9(c5(C6(C7 (C89C)C)C)C)C |
{N-(4-{[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}(chloro)[(1,2,3,4,5-eta)-1,2,3,4,5-pentamethylcyclopentadienyl]iridium(III); N-(4-{[(2-AMINOETHYL)AMINO]SULFONYL}PHENYL)-5-[(3AS,4S,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANAMIDE-(1,2,3,4,5,6-ETA)-PENTAMETHYLCYCLOHEXYL-CHLORO-IRIDIUM(III) |
| 5514 | 4IS | 8 | C10 H9 F2 N | InChI=1S/C10H9F2N/c11-7-3 -4-9(12)8(6-7)10-2-1-5-13 -10/h3-4,6H,1-2,5H2; QIZHVCUPPAMGIW-UHFFFAOYSA-N |
c1cc(c(cc1F)C2=NCCC2)F; Fc1ccc(F)c(c1)C2 =NCCC2 |
5-[2,5-bis(fluoranyl)phenyl]-3,4-dihydro-2~{H}-pyrrole |
| 5515 | 4IT | 2 | C23 H31 N5 O4 | InChI=1S/C23H31N5O4/c1-13 (2)9-18(22(30)26-15(12-24 )10-14-7-8-25-21(14)29)28 -23(31)19-11-16-17(27-19) 5-4-6-20(16)32-3/h4-6,11- 15,18,24,27H,7-10H2,1-3H3 ,(H,25,29)(H,26,30)(H,28, 31)/b24-12+/t14-,15-,18-/ m0/s1; FFNRAVWDJXOFBV-NGIQPVBXSA-N |
COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C) C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N; COc1cc cc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)N[C H](C[CH]3CCNC3=O)C=N; CC(C)CC(C(=O)NC(CC 1CCNC1=O)C=N)NC(=O)c2cc3c([nH]2)cccc3OC; [H]/N=C/[C@H](CC1CCNC1=O)NC(=O)[C@H](CC (C)C)NC(=O)c2cc3c([nH]2)cccc3OC; COc1ccc c2[NH]c(cc12)C(=O)NC(CC(C)C)C(=O)NC(CC1C CNC1=O)C=N |
N-[(2S)-1-({(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide |
| 5516 | 4IU CHEMBL4850222 |
2 | C16 H18 N2 O6 | InChI=1S/C16H18N2O6/c1-18 -11-6-9(16(21)22)2-3-10(1 1)17-14(18)8-24-12-4-5-23 -13(7-19)15(12)20/h2-6,12 -13,15,19-20H,7-8H2,1H3,( H,21,22)/t12-,13-,15-/m1/ s1; QQZYRRIGHJNGGY-UMVBOHGHSA-N |
Cn1c(CO[CH]2C=CO[CH](CO)[CH]2O)nc3ccc(cc 13)C(O)=O; Cn1c2cc(ccc2nc1CO[C@@H]3C=CO[ C@@H]([C@@H]3O)CO)C(=O)O; Cn1c2cc(ccc2nc 1COC3C=COC(C3O)CO)C(=O)O; Cn1c(CO[C@@H]2 C=CO[C@H](CO)[C@@H]2O)nc3ccc(cc13)C(O)=O |
2-[[(2R,3R,4R)-2-(hydroxymethyl)-3-oxidanyl-3,4-dihydro-2H-pyran-4-yl]oxymethyl]-3-methyl-benzimidazole-5-carboxylic acid |
| 5517 | 4IV | 2 | C20 H20 N2 O4 | InChI=1S/C20H20N2O4/c1-13 -16(14(2)26-22-13)12-25-1 8-10-6-4-8-15(18)20(23)21 -17-9-5-7-11-19(17)24-3/h 4-11H,12H2,1-3H3,(H,21,23 ); JUPXIAWRJFYWOF-UHFFFAOYSA-N |
Cc1c(c(on1)C)COc2ccccc2C(=O)Nc3ccccc3OC; COc1ccccc1NC(=O)c2ccccc2OCc3c(C)onc3C |
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-~{N}-(2-methoxyphenyl)benzamide |
| 5518 | 4IW | 1 | C12 H22 O10 Se2 | InChI=1S/C12H22O10Se2/c13 -1-3-5(15)7(17)9(19)11(21 -3)23-24-12-10(20)8(18)6( 16)4(2-14)22-12/h3-20H,1- 2H2/t3-,4-,5+,6+,7+,8+,9- ,10-,11+,12+/m1/s1; YPCORAJAZUQWFF-ZFDCCPEWSA-N |
OC[C@H]1O[C@@H]([Se][Se][C@@H]2O[C@H](CO )[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]( O)[C@H]1O; OC1C([Se][Se]C2OC(CO)C(O)C(O) C2O)OC(CO)C(O)C1O; OC[CH]1O[CH]([Se][Se] [CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH]( O)[CH](O)[CH]1O; C(C1C(C(C(C(O1)[Se][Se] C2C(C(C(C(O2)CO)O)O)O)O)O)O)O; C([C@@H]1 [C@@H]([C@@H]([C@H]([C@@H](O1)[Se][Se][C @H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O )O)O)O)O |
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]diselanyl}oxane-3,4,5-triol (non-preferred name) |
| 5519 | 4IX | 2 | C21 H31 N5 O8 | InChI=1S/C21H31N5O8/c27-1 2-17-18(29)19(30)20(31)21 (34-17)33-9-2-1-4-14-11-2 6(25-24-14)8-3-5-13-6-7-1 6(28)15(23-13)10-22-32/h6 -7,10-11,17-21,27-32H,1-5 ,8-9,12H2/b22-10-/t17-,18 -,19+,20-,21-/m1/s1; XSKZXNAZWMWYGQ-WXHIOXNPSA-N |
c1cc(c(nc1CCCn2cc(nn2)CCCCOC3C(C(C(C(O3) CO)O)O)O)C=NO)O; c1cc(c(nc1CCCn2cc(nn2)C CCCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C O)O)O)O)/C=N\O)O; OC[CH]1O[CH](OCCCCc2cn (CCCc3ccc(O)c(C=NO)n3)nn2)[CH](O)[CH](O) [CH]1O; OC[C@H]1O[C@@H](OCCCCc2cn(CCCc3c cc(O)c(\C=N/O)n3)nn2)[C@H](O)[C@@H](O)[C @@H]1O |
(2R,3R,4S,5S,6R)-2-[4-[1-[3-[6-[(Z)-hydroxyiminomethyl]-5-oxidanyl-pyridin-2-yl]propyl]-1,2,3-triazol-4-yl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| 5520 | 4IZ | 1 | C12 H22 O10 Se | InChI=1S/C12H22O10Se/c13- 1-3-5(15)7(17)9(19)11(21- 3)23-12-10(20)8(18)6(16)4 (2-14)22-12/h3-20H,1-2H2/ t3-,4-,5+,6+,7+,8+,9-,10- ,11+,12+/m1/s1; XCXHDIQHVBWOAM-ZFDCCPEWSA-N |
OC[CH]1O[CH]([Se][CH]2O[CH](CO)[CH](O)[C H](O)[CH]2O)[CH](O)[CH](O)[CH]1O; OC[C@H ]1O[C@@H]([Se][C@@H]2O[C@H](CO)[C@H](O)[ C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O; C(C1C(C(C(C(O1)[Se]C2C(C(C(C(O2)CO)O)O) O)O)O)O)O; C([C@@H]1[C@@H]([C@@H]([C@H]( [C@@H](O1)[Se][C@H]2[C@@H]([C@H]([C@H]([ C@H](O2)CO)O)O)O)O)O)O)O; OC1C(OC(CO)C(O )C1O)[Se]C1OC(CO)C(O)C(O)C1O |
beta-D-galactopyranosyl 1-seleno-beta-D-galactopyranoside |
| 5521 | 4J0 | 3 | C44 H68 N12 O24 | InChI=1S/C44H68N12O24/c57 -11-20-25(53-7-16(45-49-5 3)3-1-5-74-43-38(72)33(67 )28(62)23(14-60)79-43)30( 64)35(69)40(76-20)18-9-55 (51-47-18)27-22(13-59)78- 42(37(71)32(27)66)56-10-1 9(48-52-56)41-36(70)31(65 )26(21(12-58)77-41)54-8-1 7(46-50-54)4-2-6-75-44-39 (73)34(68)29(63)24(15-61) 80-44/h7-10,20-44,57-73H, 1-6,11-15H2/t20-,21-,22-, 23-,24-,25-,26-,27-,28+,2 9+,30+,31+,32+,33+,34+,35 -,36-,37-,38-,39-,40+,41+ ,42-,43-,44-/m1/s1; LHMBJXKVNLAJJD-QFAUSYGLSA-N |
c1c(nnn1C2C(OC(C(C2O)O)c3cn(nn3)C4C(OC(C (C4O)O)n5cc(nn5)C6C(C(C(C(O6)CO)n7cc(nn7 )CCCOC8C(C(C(C(O8)CO)O)O)O)O)O)CO)CO)CCC OC9C(C(C(C(O9)CO)O)O)O; OC[C@H]1O[C@@H]( OCCCc2cn(nn2)[C@@H]3[C@@H](CO)O[C@H]([C@ H](O)[C@H]3O)c4cn(nn4)[C@@H]5O[C@H](CO)[ C@H]([C@H](O)[C@H]5O)n6cc(nn6)[C@@H]7O[C @H](CO)[C@H]([C@H](O)[C@H]7O)n8cc(CCCO[C @@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)n n8)[C@H](O)[C@@H](O)[C@H]1O; c1c(nnn1[C@ @H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)c3cn(n n3)[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O) n5cc(nn5)[C@H]6[C@@H]([C@H]([C@@H]([C@H] (O6)CO)n7cc(nn7)CCCO[C@H]8[C@@H]([C@H]([ C@H]([C@H](O8)CO)O)O)O)O)O)CO)CO)CCCO[C@ H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O; OC[CH]1O[CH](OCCCc2cn(nn2)[CH]3[CH](CO) O[CH]([CH](O)[CH]3O)c4cn(nn4)[CH]5O[CH]( CO)[CH]([CH](O)[CH]5O)n6cc(nn6)[CH]7O[CH ](CO)[CH]([CH](O)[CH]7O)n8cc(CCCO[CH]9O[ CH](CO)[CH](O)[CH](O)[CH]9O)nn8)[CH](O)[ CH](O)[CH]1O; OC1C(O)C(O)C(CO)OC1OCCCc2c n(nn2)C3C(C(O)C(OC3CO)c4cn(nn4)C5C(C(O)C (OC5CO)n6cc(nn6)C7C(C(O)C(C(O7)CO)n8nnc( c8)CCCOC9OC(CO)C(O)C(O)C9O)O)O)O |
(2R,3R,4S,5R,6R,2'R,3'R,4'S,5'R,6'R)-2,2'-([(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diyl]bis{1H-1,2,3-triazole-1,4-diyl[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diyl]-1H-1,2,3-triazole-1,4-diylpropane-3,1-diyloxy})bis[6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol] |
| 5522 | 4J1 | 3 | C22 H33 N5 O8 | InChI=1S/C22H33N5O8/c28-1 3-18-19(30)20(31)21(32)22 (35-18)34-10-4-2-6-15-12- 27(26-25-15)9-3-1-5-14-7- 8-17(29)16(24-14)11-23-33 /h7-8,11-12,18-22,28-33H, 1-6,9-10,13H2/b23-11-/t18 -,19-,20+,21-,22-/m1/s1; CPMPZKJNKKACAD-PVOZXIKOSA-N |
c1cc(c(nc1CCCCn2cc(nn2)CCCCO[C@H]3[C@@H] ([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C=N\O)O ; c1cc(c(nc1CCCCn2cc(nn2)CCCCOC3C(C(C(C( O3)CO)O)O)O)C=NO)O; OC[C@H]1O[C@@H](OCCC Cc2cn(CCCCc3ccc(O)c(\C=N/O)n3)nn2)[C@H]( O)[C@@H](O)[C@@H]1O; OC[CH]1O[CH](OCCCCc 2cn(CCCCc3ccc(O)c(C=NO)n3)nn2)[CH](O)[CH ](O)[CH]1O |
(2R,3R,4S,5S,6R)-2-[4-[1-[4-[6-[(Z)-hydroxyiminomethyl]-5-oxidanyl-pyridin-2-yl]butyl]-1,2,3-triazol-4-yl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| 5523 | 4J2 ZINC000000128259 |
0 | C13 H13 N O2 | InChI=1S/C13H13NO2/c14-12 (13(15)16)8-9-5-6-10-3-1- 2-4-11(10)7-9/h1-7,12H,8, 14H2,(H,15,16)/t12-/m1/s1; JPZXHKDZASGCLU-GFCCVEGCSA-N |
c1ccc2cc(ccc2c1)CC(C(=O)O)N; c1ccc2cc(cc c2c1)C[C@H](C(=O)O)N; N[C@H](Cc1ccc2cccc c2c1)C(O)=O; N[CH](Cc1ccc2ccccc2c1)C(O)= O; NC(Cc1ccc2ccccc2c1)C(=O)O |
(2R)-2-amino-3-(naphthalen-2-yl)propanoic acid |
| 5524 | 4J3 | 1 | H4 N2 O3 S | InChI=1S/H4N2O3S/c1-5-6(2 ,3)4/h1H2,(H2,2,3,4); BTXCHYCUHBGRMK-UHFFFAOYSA-N |
NOS(=O)(=O)N; NO[S](N)(=O)=O; NS(=O)(ON) =O |
amino(aminooxy)sulfane dioxide; Hydroxylamine-O-sulfonamide |
| 5525 | 4J4 ZINC000584905003 |
0 | C18 H18 F2 N2 O3 S | InChI=1S/C18H18F2N2O3S/c1 9-13-5-6-14(15(20)7-13)12 -3-1-11(2-4-12)8-22-17(23 )10-26-9-16(21)18(24)25/h 1-7,16H,8-10,21H2,(H,22,2 3)(H,24,25)/t16-/m0/s1; OVDOQIXQRGSAFH-INIZCTEOSA-N |
c1cc(ccc1CNC(=O)CSCC(C(=O)O)N)c2ccc(cc2F )F; c1cc(ccc1CNC(=O)CSC[C@@H](C(=O)O)N)c 2ccc(cc2F)F; NC(C(=O)O)CSCC(=O)NCc1ccc(c c1)c2c(F)cc(cc2)F; N[C@@H](CSCC(=O)NCc1c cc(cc1)c2ccc(F)cc2F)C(O)=O; N[CH](CSCC(= O)NCc1ccc(cc1)c2ccc(F)cc2F)C(O)=O |
S-(2-{[(2',4'-difluorobiphenyl-4-yl)methyl]amino}-2-oxoethyl)-L-cysteine |
| 5526 | 4J5 | 0 | C5 H13 N4 O2 | InChI=1S/C5H12N4O2/c6-3(4 (10)11)1-2-9-5(7)8/h3H,1- 2,6H2,(H,10,11)(H4,7,8,9) /p+1/t3-/m0/s1; IFPQOXNWLSRZKX-VKHMYHEASA-O |
C(CNC(=[NH2+])N)C(C(=O)O)N; N[C@@H](CCNC (N)=[NH2+])C(O)=O; OC(=O)C(N)CCNC(=[N@H2 +])N; N[CH](CCNC(N)=[NH2+])C(O)=O; C(CNC (=[NH2+])N)[C@@H](C(=O)O)N |
amino{[(3S)-3-amino-3-carboxypropyl]amino}methaniminium |
| 5527 | 4J6 ZINC000584905014 |
25 | C15 H26 N4 O6 S2 | InChI=1S/C15H26N4O6S2/c1- 7-12(11(6-20)8(2)21)19-13 (15(22)23)14(7)26-10-3-9( 17-5-10)4-18-27(16,24)25/ h6-12,17-19,21H,3-5H2,1-2 H3,(H,22,23)(H2,16,24,25) /t7-,8-,9+,10+,11-,12-/m1 /s1; QJKQOMNNBOTMCR-PQTSNVLCSA-N |
CC1C(NC(=C1SC2CC(NC2)CNS(=O)(=O)N)C(=O)O )C(C=O)C(C)O; C[CH](O)[CH](C=O)[CH]1NC(= C(S[CH]2CN[CH](CN[S](N)(=O)=O)C2)[CH]1C) C(O)=O; C[C@@H](O)[C@@H](C=O)[C@@H]1NC(= C(S[C@@H]2CN[C@H](CN[S](N)(=O)=O)C2)[C@@ H]1C)C(O)=O; C[C@@H]1[C@@H](NC(=C1S[C@H] 2C[C@H](NC2)CNS(=O)(=O)N)C(=O)O)[C@H](C= O)[C@@H](C)O; CC(O)C(C=O)C2NC(C(O)=O)=C( SC1CNC(CNS(N)(=O)=O)C1)C2C |
(4R,5S)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-4,5-dihydro-1H-pyrrole-2-carboxylic acid; Doripenem(open form, pyrroline tautomer form 1, SP2 connection to Thio) |
| 5528 | 4J7 CHEMBL5185225 ZINC000230585796 |
1 | C26 H25 F2 N7 O6 S2 | InChI=1S/C26H25F2N7O6S2/c 1-15-12-21(33-32-15)29-24 -23(40-2)25(34-8-10-41-11 -9-34)31-26(30-24)42-20-7 -6-17(13-18(20)27)43(38,3 9)14-16-4-3-5-19(22(16)28 )35(36)37/h3-7,12-13H,8-1 1,14H2,1-2H3,(H2,29,30,31 ,32,33); HHJSKDRCUMVWKF-UHFFFAOYSA-N |
COc1c(Nc2[nH]nc(C)c2)nc(Sc3ccc(cc3F)[S]( =O)(=O)Cc4cccc(c4F)[N+]([O-])=O)nc1N5CCO CC5; Cc1cc([nH]n1)Nc2c(c(nc(n2)Sc3ccc(cc 3F)S(=O)(=O)Cc4cccc(c4F)[N+](=O)[O-])N5C COCC5)OC; c2c(S(=O)(=O)Cc1cccc([N+]([O-] )=O)c1F)cc(c(c2)Sc3nc(c(OC)c(n3)N4CCOCC4 )Nc5cc(nn5)C)F |
2-({2-fluoro-4-[(2-fluoro-3-nitrobenzyl)sulfonyl]phenyl}sulfanyl)-5-methoxy-N-(3-methyl-1H-pyrazol-5-yl)-6-(morpholin-4-yl)pyrimidin-4-amine |
| 5529 | 4J8 CHEMBL574 DB17299 ZINC000000388056 |
6 | C7 H9 N O2 S | InChI=1S/C7H9NO2S/c1-6-2- 4-7(5-3-6)11(8,9)10/h2-5H ,1H3,(H2,8,9,10); LMYRWZFENFIFIT-UHFFFAOYSA-N |
Cc1ccc(cc1)S(=O)(=O)N; Cc1ccc(cc1)[S](N) (=O)=O; c1(ccc(S(=O)(=O)N)cc1)C |
4-methylbenzenesulfonamide |
| 5530 | 4J9 CHEMBL3590186 |
4 | C40 H60 N12 O24 | InChI=1S/C40H60N12O24/c53 -5-16-21(49-1-12(41-45-49 )10-70-39-34(68)29(63)24( 58)19(8-56)75-39)26(60)31 (65)36(72-16)14-3-51(47-4 3-14)23-18(7-55)74-38(33( 67)28(23)62)52-4-15(44-48 -52)37-32(66)27(61)22(17( 6-54)73-37)50-2-13(42-46- 50)11-71-40-35(69)30(64)2 5(59)20(9-57)76-40/h1-4,1 6-40,53-69H,5-11H2/t16-,1 7-,18-,19-,20-,21-,22-,23 -,24+,25+,26+,27+,28+,29+ ,30+,31-,32-,33-,34-,35-, 36+,37+,38-,39-,40-/m1/s1; VSDJVODUXIZSKO-LYPAKNIXSA-N |
c1c(nnn1[C@@H]2[C@H](O[C@H]([C@@H]([C@H] 2O)O)c3cn(nn3)[C@@H]4[C@H](O[C@H]([C@@H] ([C@H]4O)O)n5cc(nn5)[C@H]6[C@@H]([C@H]([ C@@H]([C@H](O6)CO)n7cc(nn7)CO[C@H]8[C@@H ]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O)CO)C O)CO[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO )O)O)O; OC[CH]1O[CH](OCc2cn(nn2)[CH]3[CH ](CO)O[CH]([CH](O)[CH]3O)c4cn(nn4)[CH]5O [CH](CO)[CH]([CH](O)[CH]5O)n6cc(nn6)[CH] 7O[CH](CO)[CH]([CH](O)[CH]7O)n8cc(CO[CH] 9O[CH](CO)[CH](O)[CH](O)[CH]9O)nn8)[CH]( O)[CH](O)[CH]1O; c1c(nnn1C2C(OC(C(C2O)O) c3cn(nn3)C4C(OC(C(C4O)O)n5cc(nn5)C6C(C(C (C(O6)CO)n7cc(nn7)COC8C(C(C(C(O8)CO)O)O) O)O)O)CO)CO)COC9C(C(C(C(O9)CO)O)O)O; OC[ C@H]1O[C@@H](OCc2cn(nn2)[C@@H]3[C@@H](CO )O[C@H]([C@H](O)[C@H]3O)c4cn(nn4)[C@@H]5 O[C@H](CO)[C@H]([C@H](O)[C@H]5O)n6cc(nn6 )[C@@H]7O[C@H](CO)[C@H]([C@H](O)[C@H]7O) n8cc(CO[C@@H]9O[C@H](CO)[C@H](O)[C@H](O) [C@H]9O)nn8)[C@H](O)[C@@H](O)[C@H]1O; C9 (n2cc(COC1OC(C(O)C(O)C1O)CO)nn2)C(O)C(C( c3cn(nn3)C8C(C(O)C(n7cc(C6OC(C(n4cc(nn4) COC5OC(C(O)C(O)C5O)CO)C(O)C6O)CO)nn7)OC8 CO)O)OC9CO)O |
(2R,3R,4S,5R,6R,2'R,3'R,4'S,5'R,6'R)-2,2'-([(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diyl]bis{1H-1,2,3-triazole-1,4-diyl[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diyl]-1H-1,2,3-triazole-1,4-diylmethanediyloxy})bis[6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol] |
| 5531 | 4JA ZINC000584904948 |
0 | C9 H19 O10 P | InChI=1S/C9H19O10P/c1-4-6 (11)7(12)8(13)9(19-4)17-2 -5(10)3-18-20(14,15)16/h4 -13H,2-3H2,1H3,(H2,14,15, 16)/t4-,5+,6-,7+,8-,9-/m1 /s1; MDUJBTMCZXACIH-LTUMISQWSA-N |
C[C@H]1O[C@@H](OC[C@H](O)CO[P](O)(O)=O)[ C@H](O)[C@@H](O)[C@@H]1O; CC1C(C(C(C(O1) OCC(COP(=O)(O)O)O)O)O)O; C[C@@H]1[C@H]([ C@@H]([C@H]([C@@H](O1)OC[C@@H](COP(=O)(O )O)O)O)O)O; C[CH]1O[CH](OC[CH](O)CO[P](O )(O)=O)[CH](O)[CH](O)[CH]1O; P(OCC(COC1O C(C(O)C(O)C1O)C)O)(=O)(O)O |
(2S)-3-[(6-deoxy-beta-D-glucopyranosyl)oxy]-2-hydroxypropyl dihydrogen phosphate; (2S)-3-[(6-deoxy-beta-D-glucosyl)oxy]-2-hydroxypropyl dihydrogen phosphate; (2S)-3-[(6-deoxy-D-glucosyl)oxy]-2-hydroxypropyl dihydrogen phosphate; (2S)-3-[(6-deoxy-glucosyl)oxy]-2-hydroxypropyl dihydrogen phosphate |
| 5532 | 4JC CHEMBL358263 ZINC000000403990 |
13 | C8 H11 N O2 S | InChI=1S/C8H11NO2S/c1-2-7 -3-5-8(6-4-7)12(9,10)11/h 3-6H,2H2,1H3,(H2,9,10,11); MLTGAVXHWSDGIS-UHFFFAOYSA-N |
CCc1ccc(cc1)S(=O)(=O)N; O=S(N)(=O)c1ccc( cc1)CC; CCc1ccc(cc1)[S](N)(=O)=O |
4-ethylbenzenesulfonamide |
| 5533 | 4JE CHEMBL148660 ZINC000002941706 |
3 | C9 H13 N O2 S | InChI=1S/C9H13NO2S/c1-2-3 -8-4-6-9(7-5-8)13(10,11)1 2/h4-7H,2-3H2,1H3,(H2,10, 11,12); CICCMHNIYTXWRF-UHFFFAOYSA-N |
CCCc1ccc(cc1)S(=O)(=O)N; CCCc1ccc(cc1)[S ](N)(=O)=O; C(Cc1ccc(cc1)S(=O)(=O)N)C |
4-propylbenzenesulfonamide |
| 5534 | 4JF | 0 | C68 H90 N6 O24 | InChI=1S/C68H90N6O24/c1-1 3-67(97-37-21-33(89-11)57 (81)25(5)93-37)51(63(87)4 5-43-47(61(85)41-29(77)17 -15-27(75)39(41)59(43)83) 53(71-69)49(45)65(67)95-3 5-19-31(79)55(73(7)8)23(3 )91-35)52-64(88)46-44-48( 62(86)42-30(78)18-16-28(7 6)40(42)60(44)84)54(72-70 )50(46)66(96-36-20-32(80) 56(74(9)10)24(4)92-36)68( 52,14-2)98-38-22-34(90-12 )58(82)26(6)94-38/h15-17, 23-26,31-38,40,48-49,51-5 2,55-58,65-66,71-72,75-82 H,13-14,18-22,69-70H2,1-1 2H3/t23-,24-,25-,26-,31-, 32-,33-,34-,35+,36+,37-,3 8-,40-,48+,49-,51-,52-,55 -,56-,57-,58-,65+,66+,67- ,68-/m0/s1; TTYVEDUKUXXBDV-HRGUNLHYSA-N |
CC[C@@]1([C@H](C(=O)C2=C3C(=O)c4c(ccc(c4 C(=O)C3=C(C2[C@H]1O[C@@H]5C[C@@H]([C@H]( [C@@H](O5)C)N(C)C)O)NN)O)O)[C@H]6C(=O)C7 =C8C(C(=C7[C@H]([C@@]6(CC)O[C@H]9C[C@@H] ([C@H]([C@@H](O9)C)O)OC)O[C@@H]1C[C@@H]( [C@H]([C@@H](O1)C)N(C)C)O)NN)C(=O)C1=C(C C=C(C1C8=O)O)O)O[C@H]1C[C@@H]([C@H]([C@@ H](O1)C)O)OC; CC[C@@]1(O[C@H]2C[C@H](OC) [C@@H](O)[C@H](C)O2)[C@H](O[C@@H]3C[C@H] (O)[C@H]([C@H](C)O3)N(C)C)[C@@H]4C(=C5C( =O)c6c(O)ccc(O)c6C(=O)C5=C4C(=O)[C@@H]1[ C@H]7C(=O)C8=C9[C@@H](C(=O)C%10=C(O)CC=C (O)[C@@H]%10C9=O)C(=C8[C@@H](O[C@@H]%11C [C@H](O)[C@H]([C@H](C)O%11)N(C)C)[C@@]7( CC)O[C@H]%12C[C@H](OC)[C@@H](O)[C@H](C)O %12)NN)NN; c2c(c1C(C=%12C(C(c1c(c2)O)=O) =C4C(C(OC3OC(C(C(C3)O)N(C)C)C)C(C(C4=O)C 5C(=O)C=8C(C(C5(CC)OC6CC(OC)C(C(C)O6)O)O C7CC(C(C(O7)C)N(C)C)O)=C(C9C=8C(=O)C%10C (=CCC(=C%10C9=O)O)O)NN)(CC)OC%11OC(C)C(C (C%11)OC)O)C=%12NN)=O)O; CCC1(C(C(=O)C2= C3C(=O)c4c(ccc(c4C(=O)C3=C(C2C1OC5CC(C(C (O5)C)N(C)C)O)NN)O)O)C6C(=O)C7=C8C(C(=C7 C(C6(CC)OC9CC(C(C(O9)C)O)OC)OC1CC(C(C(O1 )C)N(C)C)O)NN)C(=O)C1=C(CC=C(C1C8=O)O)O) OC1CC(C(C(O1)C)O)OC; CC[C]1(O[CH]2C[CH]( OC)[CH](O)[CH](C)O2)[CH](O[CH]3C[CH](O)[ CH]([CH](C)O3)N(C)C)[CH]4C(=C5C(=O)c6c(O )ccc(O)c6C(=O)C5=C4C(=O)[CH]1[CH]7C(=O)C 8=C9[CH](C(=O)C%10=C(O)CC=C(O)[CH]%10C9= O)C(=C8[CH](O[CH]%11C[CH](O)[CH]([CH](C) O%11)N(C)C)[C]7(CC)O[CH]%12C[CH](OC)[CH] (O)[CH](C)O%12)NN)NN |
(1R,1'R,2S,2'S,3R,3'R,5aR,10aR,11a'S)-2'-[(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy]-2,2'-diethyl-11,11 '-dihydrazinyl-6,6',9,9'-tetrahydroxy-4,4',5,5',10,10'-hexaoxo-1,1'-bis{[2,4,6-trideoxy-4-(dimethylamino)-beta-L-arabino -hexopyranosyl]oxy}[2,2',3,3',4,4',5,5',5a,8,10,10',10a,11a'-tetradecahydro-1H,1'H-[3,3'-bibenzo[b]fluorene]]-2-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside; Lomaiviticin A |
| 5535 | 4JG CHEMBL3410576 ZINC000098208491 |
1 | C16 H14 N2 O S | InChI=1S/C16H14N2OS/c1-10 -15(11(2)19)20-16(17-10)1 8-14-8-7-12-5-3-4-6-13(12 )9-14/h3-9H,1-2H3,(H,17,1 8); CELUMPGHYUOWHA-UHFFFAOYSA-N |
CC(=O)c1sc(Nc2ccc3ccccc3c2)nc1C; Cc1c(sc (n1)Nc2ccc3ccccc3c2)C(=O)C; O=C(c1sc(nc1 C)Nc2ccc3c(c2)cccc3)C |
1-[4-methyl-2-(naphthalen-2-ylamino)-1,3-thiazol-5-yl]ethanone; 1-(4-methyl-2-(naphthalen-2-ylamino)thiazol-5-yl)ethanone |
| 5536 | 4JH CHEMBL139288 ZINC000000409377 |
2 | C7 H8 Br N | InChI=1S/C7H8BrN/c8-7-3-1 -2-6(4-7)5-9/h1-4H,5,9H2; SUYJXERPRICYRX-UHFFFAOYSA-N |
c1cc(cc(c1)Br)CN; c1(cccc(c1)Br)CN; NCc1 cccc(Br)c1 |
1-(3-bromophenyl)methanamine |
| 5537 | 4JI CHEMBL2030214 ZINC000004040510 |
6 | C23 H27 N O6 | InChI=1S/C23H27NO6/c1-15( 25)24-11-10-16-13-22(29-4 )23(30-5)14-19(16)20(26)8 -6-17-12-18(27-2)7-9-21(1 7)28-3/h6-9,12-14H,10-11H 2,1-5H3,(H,24,25)/b8-6+; LAUMQBPBNOMJLM-SOFGYWHQSA-N |
COc1ccc(OC)c(C=CC(=O)c2cc(OC)c(OC)cc2CCN C(C)=O)c1; CC(=O)NCCc1cc(c(cc1C(=O)C=Cc2 cc(ccc2OC)OC)OC)OC; COc1ccc(OC)c(/C=C/C( =O)c2cc(OC)c(OC)cc2CCNC(C)=O)c1; CC(=O)N CCc1cc(c(cc1C(=O)/C=C/c2cc(ccc2OC)OC)OC) OC |
N-[2-[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]-4,5-dimethoxy-phenyl]ethyl]ethanamide |
| 5538 | 4JJ CHEMBL552741 ZINC000000388066 |
1 | C6 H7 Cl N2 | InChI=1S/C6H7ClN2/c7-4-1- 2-5(8)6(9)3-4/h1-3H,8-9H2; BXIXXXYDDJVHDL-UHFFFAOYSA-N |
c1cc(Cl)cc(c1N)N; Nc1ccc(Cl)cc1N; c1cc(c (cc1Cl)N)N |
4-chlorobenzene-1,2-diamine |
| 5539 | 4JK ZINC000138414609 |
2 | C7 H15 N3 O3 | InChI=1S/C7H15N3O3/c8-5(7 (12)13)2-1-3-10-6(9)4-11/ h5,11H,1-4,8H2,(H2,9,10)( H,12,13)/t5-/m0/s1; TXBVSXZGQDGYCU-YFKPBYRVSA-N |
O=C(O)C(N)CCCNC(=[N@H])CO; C(CC(C(=O)O)N )CNC(=N)CO; N[CH](CCCNC(=N)CO)C(O)=O; N[ C@@H](CCCNC(=N)CO)C(O)=O; [H]/N=C(\CO)/N CCC[C@@H](C(=O)O)N |
(S)-2-AMINO-5-(2-HYDROXYACETIMIDAMIDO)PENTANOIC ACID |
| 5540 | 4JL CHEMBL1224554 ZINC000000157482 |
2 | C7 H7 Cl O | InChI=1S/C7H7ClO/c8-7-3-1 -6(5-9)2-4-7/h1-4,9H,5H2; PTHGDVCPCZKZKR-UHFFFAOYSA-N |
OCc1ccc(Cl)cc1; Clc1ccc(cc1)CO; c1cc(ccc 1CO)Cl |
(4-chlorophenyl)methanol |
| 5541 | 4JM ZINC000004244883 |
4 | C7 H9 N S | InChI=1S/C7H9NS/c1-9-7-4- 2-6(8)3-5-7/h2-5H,8H2,1H3; YKFROQCFVXOUPW-UHFFFAOYSA-N |
CSc1ccc(N)cc1; c1(SC)ccc(cc1)N; CSc1ccc( cc1)N |
4-(methylsulfanyl)aniline |
| 5542 | 4JN ZINC000001427060 |
2 | C5 H5 Br N2 | InChI=1S/C5H5BrN2/c6-5-2- 1-4(7)3-8-5/h1-3H,7H2; XTHKRYHULUJQHN-UHFFFAOYSA-N |
c1c(ncc(c1)N)Br; Nc1ccc(Br)nc1; c1cc(ncc 1N)Br |
6-bromopyridin-3-amine |
| 5543 | 4JO ZINC000019015078 |
6 | C6 H7 Br N2 | InChI=1S/C6H7BrN2/c1-4-5( 7)2-3-6(8)9-4/h2-3H,1H3,( H2,8,9); SEOZHXRTVJPQPZ-UHFFFAOYSA-N |
Cc1c(ccc(n1)N)Br; Cc1nc(N)ccc1Br; Brc1cc c(nc1C)N |
5-bromo-6-methylpyridin-2-amine |
| 5544 | 4JP CHEMBL5184883 ZINC000002040899 |
1 | C7 H6 N2 | InChI=1S/C7H6N2/c1-2-6-7( 8-4-1)3-5-9-6/h1-5,9H; XWIYUCRMWCHYJR-UHFFFAOYSA-N |
c1cc2c(cc[nH]2)nc1; [nH]1ccc2ncccc12; n1 cccc2c1ccn2 |
1H-pyrrolo[3,2-b]pyridine |
| 5545 | 4JQ CHEMBL1829962 ZINC000001612349 |
2 | C9 H7 N O2 | InChI=1S/C9H7NO2/c10-7-2- 3-8-6(5-7)1-4-9(11)12-8/h 1-5H,10H2; ZOJAINJCZSVZGW-UHFFFAOYSA-N |
Nc1ccc2OC(=O)C=Cc2c1; c1cc2c(cc1N)C=CC(= O)O2; c1c(cc2c(c1)OC(C=C2)=O)N |
6-amino-2H-chromen-2-one |
| 5546 | 4JR CHEMBL2443213 ZINC000095921419 |
1 | C25 H28 N4 O | InChI=1S/C25H28N4O/c1-27- 18-14-26-23(27)19-28-15-1 1-25(12-16-28)13-17-29(24 (25)30)22-9-7-21(8-10-22) 20-5-3-2-4-6-20/h2-10,14, 18H,11-13,15-17,19H2,1H3; QFZKAEGCEQQJEP-UHFFFAOYSA-N |
O=C3N(c2ccc(c1ccccc1)cc2)CCC34CCN(CC4)Cc 5nccn5C; Cn1ccnc1CN2CCC3(CC2)CCN(c4ccc(c c4)c5ccccc5)C3=O; Cn1ccnc1CN2CCC3(CC2)CC N(C3=O)c4ccc(cc4)c5ccccc5 |
2-(biphenyl-4-yl)-8-[(1-methyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one |
| 5547 | 4JS | 1 | C12 H12 N2 O | InChI=1S/C12H12N2O/c1-2-1 2(15)14-10-7-9-5-3-4-6-11 (9)13-8-10/h3-8H,2H2,1H3, (H,14,15); MISHSHICMVHYDE-UHFFFAOYSA-N |
n1c2ccccc2cc(c1)NC(CC)=O; CCC(=O)Nc1cnc2 ccccc2c1; CCC(=O)Nc1cc2ccccc2nc1 |
N-(quinolin-3-yl)propanamide; N-(quinolin-3-yl)prop-2-enamide, bound form |
| 5548 | 4JT CHEMBL3779908 ZINC000000336180 |
2 | C8 H8 N2 S | InChI=1S/C8H8N2S/c9-8-5-1 1-7-4-2-1-3-6(7)10-8/h1-4 H,5H2,(H2,9,10); SBZQHWWTOVFQFD-UHFFFAOYSA-N |
NC1=Nc2ccccc2SC1; c1ccc2c(c1)N=C(CS2)N | 2H-1,4-benzothiazin-3-amine |
| 5549 | 4JU CHEMBL3780789 ZINC000100008245 |
2 | C7 H15 N | InChI=1S/C7H15N/c1-6-2-4- 7(8)5-3-6/h6-7H,2-5,8H2,1 H3/t6-,7-; KSMVBYPXNKCPAJ-LJGSYFOKSA-N |
C[CH]1CC[CH](N)CC1; CC1CCC(CC1)N; C[C@@H ]1CC[C@@H](N)CC1; NC1CCC(CC1)C |
trans-4-methylcyclohexanamine |
| 5550 | 4JV CHEMBL251257 |
4 | C16 H16 N4 O | InChI=1S/C16H16N4O/c1-10- 5-7-11(8-6-10)9-21-13-4-2 -3-12-14(13)15(17)20-16(1 8)19-12/h2-8H,9H2,1H3,(H4 ,17,18,19,20); XITJNLVILSJJHU-UHFFFAOYSA-N |
Cc1ccc(cc1)COc2cccc3c2c(nc(n3)N)N; c1cc( c2c(N)nc(N)nc2c1)OCc3ccc(cc3)C; Cc1ccc(C Oc2cccc3nc(N)nc(N)c23)cc1 |
5-[(4-methylbenzyl)oxy]quinazoline-2,4-diamine |
| 5551 | 4JW ZINC000011612156 |
4 | C16 H15 N O3 | InChI=1S/C16H15NO3/c1-17( 12-7-3-2-4-8-12)16(18)15- 11-19-13-9-5-6-10-14(13)2 0-15/h2-10,15H,11H2,1H3/t 15-/m0/s1; NKHFUWXPKFRIAY-HNNXBMFYSA-N |
CN(c1ccccc1)C(=O)[C@@H]2COc3ccccc3O2; CN (c1ccccc1)C(=O)C2COc3ccccc3O2; CN(C(=O)[ C@@H]1COc2ccccc2O1)c3ccccc3; c1ccc(cc1)N (C(=O)C3COc2ccccc2O3)C; CN(C(=O)[CH]1COc 2ccccc2O1)c3ccccc3 |
(2S)-N-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide |
| 5552 | 4JX | 2 | C19 H24 N4 O2 | InChI=1S/C19H24N4O2/c1-10 -3-11(2)23-17(21-10)15(9- 20-23)18(24)22-16-13-4-12 -5-14(16)8-19(25,6-12)7-1 3/h3,9,12-14,16,25H,4-8H2 ,1-2H3,(H,22,24)/t12-,13- ,14+,16-,19-; XAKHQMQFIBQWBI-VTPCDMJMSA-N |
Cc5cc(C)n1c(c(cn1)C(NC2C4CC3CC(CC2C3)(C4 )O)=O)n5; Cc1cc(C)n2ncc(C(=O)NC3[CH]4CC5 C[CH]3CC(O)(C5)C4)c2n1; Cc1cc(C)n2ncc(C( =O)NC3[C@H]4CC5C[C@@H]3CC(O)(C5)C4)c2n1; Cc1cc(n2c(n1)c(cn2)C(=O)NC3C4CC5CC3CC(C 5)(C4)O)C; Cc1cc(n2c(n1)c(cn2)C(=O)NC3[C @@H]4CC5C[C@H]3CC(C4)(C5)O)C |
N-[(1R,2s,3S,5s,7s)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide |
| 5553 | 4JY ZINC000142787131 |
1 | C28 H30 F N5 O2 | InChI=1S/C28H30FN5O2/c1-4 -35-21-14-22(25(29)24(15- 21)36-17(2)3)26(33-20-12- 10-19(11-13-20)27(30)31)2 8-32-16-23(34-28)18-8-6-5 -7-9-18/h5-17,26,33H,4H2, 1-3H3,(H3,30,31)(H,32,34) /t26-/m1/s1; FEJKACPKVXNBAK-AREMUKBSSA-N |
CCOc1cc(c(c(c1)OC(C)C)F)C(c2[nH]cc(n2)c3 ccccc3)Nc4ccc(cc4)C(=N)N; CCOc1cc(OC(C)C )c(F)c(c1)[CH](Nc2ccc(cc2)C(N)=N)c3[nH]c c(n3)c4ccccc4; CCOc1cc(OC(C)C)c(F)c(c1)[ C@@H](Nc2ccc(cc2)C(N)=N)c3[nH]cc(n3)c4cc ccc4; [H]/N=C(\c1ccc(cc1)N[C@H](c2cc(cc( c2F)OC(C)C)OCC)c3[nH]cc(n3)c4ccccc4)/N |
4-[[(R)-(5-ethoxy-2-fluoranyl-3-propan-2-yloxy-phenyl)-(4-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide |
| 5554 | 4JZ ZINC000103527145 |
1 | C24 H27 N7 O2 | InChI=1S/C24H27N7O2/c1-16 -7-9-18(10-8-16)31-22(13- 20(30-31)24(2,3)4)27-23(3 2)26-21-12-17(28-29-21)15 -33-19-6-5-11-25-14-19/h5 -14,30H,15H2,1-4H3,(H2,26 ,28,29,32)/b27-22+; OGYYVRWSDKOCHJ-HPNDGRJYSA-N |
Cc1ccc(cc1)N2C(=NC(=O)Nc3cc(n[nH]3)COc4c ccnc4)C=C(N2)C(C)(C)C; O=C(\N=C2/C=C(NN2 c1ccc(cc1)C)C(C)(C)C)Nc3cc(nn3)COc4cccnc 4; Cc1ccc(cc1)N2NC(=CC2=NC(=O)Nc3[nH]nc( COc4cccnc4)c3)C(C)(C)C |
1-[5-tert-butyl-2-(4-methylphenyl)-1,2-dihydro-3H-pyrazol-3-ylidene]-3-{3-[(pyridin-3-yloxy)methyl]-1H-pyrazol-5-yl}urea |
| 5555 | 4K0 CHEMBL2170968 ZINC000095554920 |
1 | C19 H12 N8 | InChI=1S/C19H12N8/c20-9-1 2-3-5-13(6-4-12)16-11-23- 19-25-24-17(27(19)26-16)8 -14-10-22-18-15(14)2-1-7- 21-18/h1-7,10-11H,8H2,(H, 21,22); JJWKCZCBEYPJAJ-UHFFFAOYSA-N |
N#Cc1ccc(cc1)c2cnc3nnc(Cc4c[nH]c5ncccc45 )n3n2; c1cc2c(c[nH]c2nc1)Cc3nnc4n3nc(cn4 )c5ccc(cc5)C#N; N#Cc5ccc(c1nn2c(nnc2nc1) Cc4c3cccnc3nc4)cc5 |
4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzenecarbonitrile |
| 5556 | 4K1 ZINC000200943509 |
1 | C29 H31 F N6 O3 | InChI=1S/C29H31FN6O3/c1-4 -38-19-13-22(25(30)24(14- 19)39-16(2)3)26(35-18-11- 9-17(10-12-18)27(31)32)29 -34-15-23(36-29)20-7-5-6- 8-21(20)28(33)37/h5-16,26 ,35H,4H2,1-3H3,(H3,31,32) (H2,33,37)(H,34,36)/t26-/ m1/s1; KAQSSNYVMPKBOO-AREMUKBSSA-N |
[H]/N=C(\c1ccc(cc1)N[C@H](c2cc(cc(c2F)OC (C)C)OCC)c3[nH]cc(n3)c4ccccc4C(=O)N)/N; CCOc1cc(OC(C)C)c(F)c(c1)[CH](Nc2ccc(cc2) C(N)=N)c3[nH]cc(n3)c4ccccc4C(N)=O; CCOc1 cc(OC(C)C)c(F)c(c1)[C@@H](Nc2ccc(cc2)C(N )=N)c3[nH]cc(n3)c4ccccc4C(N)=O; CCOc1cc( c(c(c1)OC(C)C)F)C(c2[nH]cc(n2)c3ccccc3C( =O)N)Nc4ccc(cc4)C(=N)N |
2-[2-[(R)-[(4-carbamimidoylphenyl)amino]-(5-ethoxy-2-fluoranyl-3-propan-2-yloxy-phenyl)methyl]-1H-imidazol-4-yl]benzamide |
| 5557 | 4K2 CHEMBL4912170 ZINC000000107100 |
4 | C15 H16 N2 O2 | InChI=1S/C15H16N2O2/c18-1 5(17-10-2-1-3-11-17)19-13 -8-4-6-12-7-5-9-16-14(12) 13/h4-9H,1-3,10-11H2; NMAHWWYZVAQAMR-UHFFFAOYSA-N |
O=C(Oc1cccc2cccnc12)N3CCCCC3; c2cc1cccnc 1c(c2)OC(=O)N3CCCCC3; c1cc2cccnc2c(c1)OC (=O)N3CCCCC3 |
quinolin-8-yl piperidine-1-carboxylate |
| 5558 | 4K3 ZINC000005299170 |
2 | C9 H11 N O S | InChI=1S/C9H11NOS/c11-9(6 -7-12)10-8-4-2-1-3-5-8/h1 -5,12H,6-7H2,(H,10,11); YSPHRFZMBKXSAX-UHFFFAOYSA-N |
SCCC(=O)Nc1ccccc1; c1ccc(cc1)NC(=O)CCS; c1ccc(cc1)NC(CCS)=O |
N-phenyl-3-sulfanylpropanamide |
| 5559 | 4K4 CHEMBL2012582 ZINC000084605049 |
13 | C31 H38 N8 O3 | InChI=1S/C31H38N8O3/c1-35 -15-17-38(18-16-35)22-11- 13-39(14-12-22)29(40)21-9 -10-24(27(19-21)42-4)33-3 1-32-20-26-28(34-31)36(2) 25-8-6-5-7-23(25)30(41)37 (26)3/h5-10,19-20,22H,11- 18H2,1-4H3,(H,32,33,34); IWMCPJZTADUIFX-UHFFFAOYSA-N |
CN1CCN(CC1)C2CCN(CC2)C(=O)c3ccc(c(c3)OC) Nc4ncc5c(n4)N(c6ccccc6C(=O)N5C)C; COc1cc (ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C)c3n2)C( =O)N5CCC(CC5)N6CCN(C)CC6; c23N(c1c(cccc1 )C(=O)N(c2cnc(n3)Nc6c(cc(C(N5CCC(N4CCN(C )CC4)CC5)=O)cc6)OC)C)C |
2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one |
| 5560 | 4K5 CHEMBL2178135 ZINC000095579696 |
1 | C20 H21 F4 N5 O3 | InChI=1S/C20H21F4N5O3/c1- 31-16-8-12(18(30)29-4-6-3 2-7-5-29)14(21)9-15(16)27 -19-25-10-13(20(22,23)24) 17(28-19)26-11-2-3-11/h8- 11H,2-7H2,1H3,(H2,25,26,2 7,28); FKNAWDCGDQUZRV-UHFFFAOYSA-N |
COc1cc(c(cc1Nc2ncc(c(n2)NC3CC3)C(F)(F)F) F)C(=O)N4CCOCC4; c1(nc(ncc1C(F)(F)F)Nc2c (cc(c(c2)F)C(=O)N3CCOCC3)OC)NC4CC4; COc1 cc(c(F)cc1Nc2ncc(c(NC3CC3)n2)C(F)(F)F)C( =O)N4CCOCC4 |
(4-{[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-2-fluoro-5-methoxyphenyl)(morpholin-4-yl)methanone |
| 5561 | 4K6 CHEMBL3423033 |
1 | C20 H20 N6 O | InChI=1S/C20H20N6O/c1-13- 9-17-18(10-14(13)2)25-19( 24-17)7-8-21-20(27)15-3-5 -16(6-4-15)26-11-22-23-12 -26/h3-6,9-12H,7-8H2,1-2H 3,(H,21,27)(H,24,25); QNOXZLGNUKPKFJ-UHFFFAOYSA-N |
O=C(c1ccc(cc1)n2cnnc2)NCCc3nc4c(n3)cc(c( c4)C)C; Cc1cc2c(cc1C)nc([nH]2)CCNC(=O)c3 ccc(cc3)n4cnnc4; Cc1cc2[nH]c(CCNC(=O)c3c cc(cc3)n4cnnc4)nc2cc1C |
N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide |
| 5562 | 4K7 ZINC000210920309 |
3 | C24 H29 Cl2 N3 O | InChI=1S/C24H29Cl2N3O/c1- 18-3-5-19(6-4-18)14-27-23 (30)29-11-2-9-24(17-29)10 -12-28(16-24)15-20-7-8-21 (25)22(26)13-20/h3-8,13H, 2,9-12,14-17H2,1H3,(H,27, 30)/t24-/m1/s1; YFDASBFQKMHSSJ-XMMPIXPASA-N |
Cc1ccc(CNC(=O)N2CCC[C]3(CCN(Cc4ccc(Cl)c( Cl)c4)C3)C2)cc1; Cc1ccc(cc1)CNC(=O)N2CCC C3(C2)CCN(C3)Cc4ccc(c(c4)Cl)Cl; c1cc(ccc 1C)CNC(=O)N4CCCC2(CCN(C2)Cc3ccc(c(c3)Cl) Cl)C4; Cc1ccc(CNC(=O)N2CCC[C@]3(CCN(Cc4c cc(Cl)c(Cl)c4)C3)C2)cc1; Cc1ccc(cc1)CNC( =O)N2CCC[C@@]3(C2)CCN(C3)Cc4ccc(c(c4)Cl) Cl |
(5R)-2-(3,4-dichlorobenzyl)-N-(4-methylbenzyl)-2,7-diazaspiro[4.5]decane-7-carboxamide |
| 5563 | 4K8 CHEMBL1728638 ZINC000000158608 |
3 | C10 H7 N O2 | InChI=1S/C10H7NO2/c12-10( 13)9-5-7-3-1-2-4-8(7)6-11 -9/h1-6H,(H,12,13); KVMMIDQDXZOPAB-UHFFFAOYSA-N |
c1ccc2cnc(cc2c1)C(=O)O; c2c1c(cc(C(O)=O) nc1)ccc2; OC(=O)c1cc2ccccc2cn1 |
isoquinoline-3-carboxylic acid |
| 5564 | 4K9 CHEMBL3613783 |
1 | C16 H16 N2 O3 S | InChI=1S/C16H16N2O3S/c17- 22(20,21)14-9-7-13(8-10-1 4)16(19)18-11-3-5-12-4-1- 2-6-15(12)18/h1-2,4,6-10H ,3,5,11H2,(H2,17,20,21); UVLCSZMJFKEEJN-UHFFFAOYSA-N |
N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCCc3ccccc2 3; c1cccc3c1N(C(c2ccc(S(=O)(=O)N)cc2)=O) CCC3; c1ccc2c(c1)CCCN2C(=O)c3ccc(cc3)S(= O)(=O)N |
4-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)benzenesulfonamide |
| 5565 | 4KA CHEMBL1599242 ZINC000013119669 |
2 | C5 H6 N4 | InChI=1S/C5H6N4/c1-3-5-4( 8-7-3)2-6-9-5/h2H,1H3,(H, 6,9)(H,7,8); KRAKREBEXWCQMF-UHFFFAOYSA-N |
Cc1n[nH]c2c[nH]nc12; Cc1c2c(c[nH]n2)[nH] n1; n1ncc2c1c(nn2)C |
3-methyl-1,5-dihydropyrazolo[4,3-c]pyrazole |
| 5566 | 4KB CHEMBL3613777 ZINC000263620563 |
1 | C16 H16 N2 O5 S | InChI=1S/C16H16N2O5S/c17- 24(22,23)13-3-1-10(2-4-13 )16(21)18-6-5-11-7-14(19) 15(20)8-12(11)9-18/h1-4,7 -8,19-20H,5-6,9H2,(H2,17, 22,23); IPKFBGPSWRSLEJ-UHFFFAOYSA-N |
c1cc(ccc1C(=O)N2CCc3cc(c(cc3C2)O)O)S(=O) (=O)N; c1c(c(cc3c1CN(C(c2ccc(cc2)S(=O)(N )=O)=O)CC3)O)O; N[S](=O)(=O)c1ccc(cc1)C( =O)N2CCc3cc(O)c(O)cc3C2 |
4-[(6,7-dihydroxy-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]benzenesulfonamide |
| 5567 | 4KC CHEMBL3613780 |
1 | C16 H16 N2 O3 S | InChI=1S/C16H16N2O3S/c17- 22(20,21)15-7-5-13(6-8-15 )16(19)18-10-9-12-3-1-2-4 -14(12)11-18/h1-8H,9-11H2 ,(H2,17,20,21); FNPLXMFGUKXYIB-UHFFFAOYSA-N |
c1ccc2c(c1)CCN(C2)C(=O)c3ccc(cc3)S(=O)(= O)N; N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCc3cc ccc3C2; c1cccc3c1CN(C(c2ccc(cc2)S(=O)(=O )N)=O)CC3 |
4-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)benzenesulfonamide |
| 5568 | 4KD CHEMBL3613776 |
1 | C18 H20 N2 O5 S | InChI=1S/C18H20N2O5S/c1-2 4-16-9-13-7-8-20(11-14(13 )10-17(16)25-2)18(21)12-3 -5-15(6-4-12)26(19,22)23/ h3-6,9-10H,7-8,11H2,1-2H3 ,(H2,19,22,23); BDKQEENATAIJAQ-UHFFFAOYSA-N |
COc1cc2CCN(Cc2cc1OC)C(=O)c3ccc(cc3)[S](N )(=O)=O; COc1cc2c(cc1OC)CN(CC2)C(=O)c3cc c(cc3)S(=O)(=O)N |
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)carbonyl]benzenesulfonamide |
| 5569 | 4KE ZINC000059775434 |
1 | C16 H16 O7 | InChI=1S/C16H16O7/c17-11- 4-1-9(2-5-11)3-6-14(19)23 -13-8-10(16(21)22)7-12(18 )15(13)20/h1-7,12-13,15,1 7-18,20H,8H2,(H,21,22)/b6 -3+/t12-,13-,15+/m1/s1; GVECSFFLZYNEBO-ADMZAUMBSA-N |
O[C@@H]1C=C(C[C@@H](OC(=O)\C=C\c2ccc(O)c c2)[C@H]1O)C(O)=O; c1cc(ccc1C=CC(=O)OC2C C(=CC(C2O)O)C(=O)O)O; c1cc(ccc1/C=C/C(=O )O[C@@H]2CC(=C[C@H]([C@@H]2O)O)C(=O)O)O; O[CH]1C=C(C[CH](OC(=O)C=Cc2ccc(O)cc2)[C H]1O)C(O)=O; O=C(O)C2=CC(O)C(O)C(OC(=O)\ C=C\c1ccc(O)cc1)C2 |
(3R,4S,5R)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohex-1-ene-1-carboxylic acid |
| 5570 | 4KF ZINC000230507362 |
6 | C17 H25 N O6 | InChI=1S/C17H25NO6/c1-5-1 0(2)14(17(21)22)15(19)16( 20)18-9-11-6-12(23-3)8-13 (7-11)24-4/h6-8,10,14-15, 19H,5,9H2,1-4H3,(H,18,20) (H,21,22)/t10-,14-,15+/m0 /s1; JPJPTFSEVLSNJM-NZVBXONLSA-N |
c1c(OC)cc(cc1CNC(C(C(C(=O)O)C(CC)C)O)=O) OC; CC[C@H](C)[C@@H]([C@H](C(=O)NCc1cc(c c(c1)OC)OC)O)C(=O)O; CC[CH](C)[CH]([CH]( O)C(=O)NCc1cc(OC)cc(OC)c1)C(O)=O; CCC(C) C(C(C(=O)NCc1cc(cc(c1)OC)OC)O)C(=O)O; CC [C@H](C)[C@@H]([C@@H](O)C(=O)NCc1cc(OC)c c(OC)c1)C(O)=O |
(2S,3S)-2-{(1R)-2-[(3,5-dimethoxybenzyl)amino]-1-hydroxy-2-oxoethyl}-3-methylpentanoic acid |
| 5571 | 4KG CHEMBL3763404 ZINC000263621335 |
2 | C25 H23 N3 O2 | InChI=1S/C25H23N3O2/c26-2 5-27-22-15-19(17-7-3-1-4- 8-17)11-13-21(22)24(29)28 (25)16-20-12-14-23(30-20) 18-9-5-2-6-10-18/h1-11,13 ,15,20,23H,12,14,16H2,(H2 ,26,27)/t20-,23+/m1/s1; ZFQQCJCOZGMLDR-OFNKIYASSA-N |
c1c(cccc1)C2OC(CC2)CN3C(N)=Nc4cc(ccc4C3= O)c5ccccc5; NC1=Nc2cc(ccc2C(=O)N1C[CH]3C C[CH](O3)c4ccccc4)c5ccccc5; c1ccc(cc1)c2 ccc3c(c2)N=C(N(C3=O)CC4CCC(O4)c5ccccc5)N ; NC1=Nc2cc(ccc2C(=O)N1C[C@H]3CC[C@H](O3 )c4ccccc4)c5ccccc5; c1ccc(cc1)c2ccc3c(c2 )N=C(N(C3=O)C[C@H]4CC[C@H](O4)c5ccccc5)N |
2-amino-7-phenyl-3-{[(2R,5S)-5-phenyltetrahydrofuran-2-yl]methyl}quinazolin-4(3H)-one |
| 5572 | 4KH CHEMBL3581115 |
2 | C15 H10 F N3 O S | InChI=1S/C15H10FN3OS/c16- 12-4-2-1-3-11(12)14(20)19 -15-18-13(9-21-15)10-5-7- 17-8-6-10/h1-9H,(H,18,19, 20); OVEKVWJGWABLNU-UHFFFAOYSA-N |
c3c(c2nc(NC(c1c(cccc1)F)=O)sc2)ccnc3; c1 ccc(c(c1)C(=O)Nc2nc(cs2)c3ccncc3)F; Fc1c cccc1C(=O)Nc2scc(n2)c3ccncc3 |
2-fluoro-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]benzamide |
| 5573 | 4KJ | 2 | C8 H16 N4 O3 | InChI=1S/C8H16N4O3/c1-12( 15-2)8(10)11-5-3-4-6(9)7( 13)14/h5-6,10H,3-4,9H2,1- 2H3,(H,13,14)/b10-8-,11-5 +/t6-/m0/s1; QNJBMUDCQGTHKO-SOKYQSCGSA-N |
[H]/N=C(/N=C/CC[C@@H](C(=O)O)N)\N(C)OC; CN(C(=N)N=CCCC(C(=O)O)N)OC; CON(C)C(=N)N =CCC[CH](N)C(O)=O; CON(C)C(=N)N=CCC[C@H] (N)C(O)=O; O=C(O)C(N)CC/C=N/C(=[N@H])N(O C)C |
(5E)-5-[(N-methoxy-N-methylcarbamimidoyl)imino]-L-norvaline |
| 5574 | 4KK CHEMBL3581121 ZINC000006830934 |
2 | C17 H15 N3 O2 S | InChI=1S/C17H15N3O2S/c1-2 2-14-4-2-3-12(9-14)10-16( 21)20-17-19-15(11-23-17)1 3-5-7-18-8-6-13/h2-9,11H, 10H2,1H3,(H,19,20,21); GOPDRFODUBCWMB-UHFFFAOYSA-N |
COc1cccc(CC(=O)Nc2scc(n2)c3ccncc3)c1; CO c1cccc(c1)CC(=O)Nc2nc(cs2)c3ccncc3 |
2-(3-methoxyphenyl)-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide |
| 5575 | 4KL CHEMBL312535 ZINC000008738372 |
4 | C10 H7 N O4 | InChI=1S/C10H7NO4/c12-7-3 -1-2-5-8(13)4-6(10(14)15) 11-9(5)7/h1-4,12H,(H,11,1 3)(H,14,15); FBZONXHGGPHHIY-UHFFFAOYSA-N |
c1cc2c(cc(nc2c(c1)O)C(=O)O)O; OC(=O)c1cc (O)c2cccc(O)c2n1; Oc1cc(C(O)=O)nc2c1cccc 2O |
Xanthuric acid; Xanthurenate; 8-Hydroxykynurenic acid; 4,8-Dihydroxyquinaldic acid |
| 5576 | 4KM CHEMBL3609362 ZINC000263621321 |
2 | C22 H24 F3 N O4 | InChI=1S/C22H24F3NO4/c1-1 4(27)26(5)17-8-10-18(11-9 -17)29-13-15-6-7-16(22(23 ,24)25)12-19(15)20(28)30- 21(2,3)4/h6-12H,13H2,1-5H 3; YZWZMPWHXSZLBQ-UHFFFAOYSA-N |
CN(C(C)=O)c1ccc(OCc2ccc(cc2C(=O)OC(C)(C) C)C(F)(F)F)cc1; CC(=O)N(C)c1ccc(cc1)OCc2 ccc(cc2C(=O)OC(C)(C)C)C(F)(F)F |
tert-butyl 2-[[4-[ethanoyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate |
| 5577 | 4KN CHEMBL3600947 ZINC000002390754 |
3 | C14 H11 F O5 | InChI=1S/C14H11FO5/c15-8- 1-3-9(4-2-8)20-7-12(17)10 -5-6-11(16)14(19)13(10)18 /h1-6,16,18-19H,7H2; USPMIJCAMCULDC-UHFFFAOYSA-N |
c1cc(ccc1OCC(=O)c2ccc(c(c2O)O)O)F; Oc1cc c(c(O)c1O)C(=O)COc2ccc(F)cc2; c1c(ccc(c1 )F)OCC(c2ccc(O)c(O)c2O)=O |
2-(4-fluorophenoxy)-1-(2,3,4-trihydroxyphenyl)ethanone |
| 5578 | 4KO CHEMBL1201195 DB00274 ZINC000003830417 |
1 | C15 H17 N7 O5 S3 | InChI=1S/C15H17N7O5S3/c1- 21-14(18-19-20-21)30-6-8- 5-29-13-15(27-2,17-9(23)7 -28-4-3-16)12(26)22(13)10 (8)11(24)25/h13H,4-7H2,1- 2H3,(H,17,23)(H,24,25)/t1 3-,15+/m1/s1; SNBUBQHDYVFSQF-HIFRSBDPSA-N |
CO[C@]1(NC(=O)CSCC#N)[C@H]2SCC(=C(N2C1=O )C(O)=O)CSc3nnnn3C; N#CCSCC(=O)NC3(OC)C( =O)N2C(=C(CSc1nnnn1C)CSC23)C(=O)O; Cn1c( nnn1)SCC2=C(N3C(C(C3=O)(NC(=O)CSCC#N)OC) SC2)C(=O)O; Cn1c(nnn1)SCC2=C(N3[C@@H]([C @@](C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)O; CO [C]1(NC(=O)CSCC#N)[CH]2SCC(=C(N2C1=O)C(O )=O)CSc3nnnn3C |
(6R,7S)-7-({[(cyanomethyl)sulfanyl]acetyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia -1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; Cefmetazole |
| 5579 | 4KP ZINC000263621212 |
1 | C36 H35 I N5 O2 P S | InChI=1S/C36H35IN5O2PS/c3 7-29-22-30-31(44-25-43-30 )23-32(29)46-36-41-33-34( 38)39-24-40-35(33)42(36)2 0-12-1-2-13-21-45(26-14-6 -3-7-15-26,27-16-8-4-9-17 -27)28-18-10-5-11-19-28/h 3-11,14-19,22-24,45H,1-2, 12-13,20-21,25H2,(H2,38,3 9,40); XFZHUJRJLSACIB-UHFFFAOYSA-N |
c1ccc(cc1)P(CCCCCCn2c3c(c(ncn3)N)nc2Sc4c c5c(cc4I)OCO5)(c6ccccc6)c7ccccc7; Nc1ncn c2n(CCCCCC[PH](c3ccccc3)(c4ccccc4)c5cccc c5)c(Sc6cc7OCOc7cc6I)nc12; c1(ncnc2c1nc( n2CCCCCCP(c3ccccc3)(c4ccccc4)c5ccccc5)Sc 6c(cc7c(c6)OCO7)I)N |
8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[6-(triphenyl-lambda~5~-phosphanyl)hexyl]-9H-purin-6-amine |
| 5580 | 4KQ CHEMBL3609573 ZINC000035802841 |
1 | C27 H25 F3 O6 | InChI=1S/C27H25F3O6/c1-26 (2,3)36-25(34)23-19(10-13 -21(24(23)33)27(28,29)30) 15-35-20-11-8-18(9-12-20) 17-6-4-16(5-7-17)14-22(31 )32/h4-13,33H,14-15H2,1-3 H3,(H,31,32); XWHRMVBUKJEZFY-UHFFFAOYSA-N |
CC(C)(C)OC(=O)c1c(ccc(c1O)C(F)(F)F)COc2c cc(cc2)c3ccc(cc3)CC(=O)O; CC(C)(C)OC(=O) c1c(O)c(ccc1COc2ccc(cc2)c3ccc(CC(O)=O)cc 3)C(F)(F)F |
2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxidanyl-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]ethanoic acid |
| 5581 | 4KR CHEMBL1615585 ZINC000003861379 |
1 | C10 H12 N2 O5 S | InChI=1S/C10H12N2O5S/c1-4 (13)17-2-5-3-18-9-6(11)8( 14)12(9)7(5)10(15)16/h6,9 H,2-3,11H2,1H3,(H,15,16)/ t6-,9-/m1/s1; HSHGZXNAXBPPDL-HZGVNTEJSA-N |
CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C( O)=O; CC(=O)OCC1=C(N2[CH](SC1)[CH](N)C2= O)C(O)=O; O=C(O)C=1N2C(=O)C(N)C2SCC=1COC (=O)C; CC(=O)OCC1=C(N2C(C(C2=O)N)SC1)C(= O)O; CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)N )SC1)C(=O)O |
7-aminocephalosporanic acid; (6R,7R)-3-[(acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| 5582 | 4KS CHEMBL544 DB09516 ZINC000000001684 |
7 | C7 H8 O2 | InChI=1S/C7H8O2/c1-9-7-4- 2-6(8)3-5-7/h2-5,8H,1H3; NWVVVBRKAWDGAB-UHFFFAOYSA-N |
COc1ccc(O)cc1; c1(O)ccc(cc1)OC; COc1ccc( cc1)O |
4-methoxyphenol |
| 5583 | 4KT CHEMBL2312148 ZINC000095594868 |
3 | C24 H24 N4 O3 | InChI=1S/C24H24N4O3/c1-29 -22-6-3-17(16-25)13-20(22 )18-7-8-26-24(14-18)27-19 -4-5-21(23(15-19)30-2)28- 9-11-31-12-10-28/h3-8,13- 15H,9-12H2,1-2H3,(H,26,27 ); JKDVQSBZXOTCNO-UHFFFAOYSA-N |
COc1ccc(cc1c2ccnc(Nc3ccc(N4CCOCC4)c(OC)c 3)c2)C#N; COc1ccc(cc1c2ccnc(c2)Nc3ccc(c( c3)OC)N4CCOCC4)C#N |
4-methoxy-3-[2-[(3-methoxy-4-morpholin-4-yl-phenyl)amino]pyridin-4-yl]benzenecarbonitrile |
| 5584 | 4KU ZINC000263620704 |
8 | C16 H20 N2 O6 S4 | InChI=1S/C16H20N2O6S4/c19 -27(20,21)15-7-13(17-9-25 )5-3-11(15)1-2-12-4-6-14( 18-10-26)8-16(12)28(22,23 )24/h3-8,17-18,25-26H,1-2 ,9-10H2,(H,19,20,21)(H,22 ,23,24); LJEHNCSYWIAXRX-UHFFFAOYSA-N |
O[S](=O)(=O)c1cc(NCS)ccc1CCc2ccc(NCS)cc2 [S](O)(=O)=O; OS(=O)(c1c(ccc(c1)NCS)CCc2 ccc(NCS)cc2S(=O)(O)=O)=O; c1cc(c(cc1NCS) S(=O)(=O)O)CCc2ccc(cc2S(=O)(=O)O)NCS |
2,2'-ethane-1,2-diylbis{5-[(sulfanylmethyl)amino]benzenesulfonic acid} |
| 5585 | 4KV | 2 | C13 H18 Cl O3 Pt S3 | InChI=1S/C11H12O2S2.C2H7O S.ClH.Pt/c1-2-15-11(14)7- 10(13)8-4-3-5-9(12)6-8;1- 4(2)3;;/h3-7,12-13H,2H2,1 H3;3H,1-2H3;1H;/q;+1;;+1/ p-2/b10-7-;;;; WTWNXRGJOPEVSJ-SULXSYCDSA-L |
CCSC1=[S][Pt](OC(=C1)c2cccc(c2)O)(S(C)(C )O)Cl; CCSC(=S)C=C(O[Pt](Cl)[S](C)(C)O)c 1cccc(O)c1 |
3-[2-chloranyl-2-[dimethyl(oxidanyl)-{4}-sulfanyl]-4-ethylsulfanyl-1-oxa-3{3}-thia-2{4}-platinacyclohexa-3,5-dien-6-yl]phenol |
| 5586 | 4KW ZINC000008552091 |
4 | C28 H44 N7 O17 P3 S | InChI=1S/C28H44N7O17P3S/c 1-28(2,22(38)25(39)31-9-8 -18(36)30-10-11-56-27(40) 16-6-4-3-5-7-16)13-49-55( 46,47)52-54(44,45)48-12-1 7-21(51-53(41,42)43)20(37 )26(50-17)35-15-34-19-23( 29)32-14-33-24(19)35/h6,1 4-15,17,20-22,26,37-38H,3 -5,7-13H2,1-2H3,(H,30,36) (H,31,39)(H,44,45)(H,46,4 7)(H2,29,32,33)(H2,41,42, 43)/t17-,20-,21-,22+,26-/ m1/s1; YTTZSBMCHSFQSJ-TYHXJLICSA-N |
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH ]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncn c23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)C4=CCCC C4; CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H] 1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cn c3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC (=O)C4=CCCCC4; CC(C)(COP(=O)(O)OP(=O)(O) OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O )C(C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4)O; CC (C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C @H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O) O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4) O; OC(C(NCCC(NCCSC(C1=CCCCC1)=O)=O)=O)C( C)(C)COP(O)(=O)OP(O)(OCC4OC(n2c3c(nc2)c( N)ncn3)C(C4OP(=O)(O)O)O)=O |
1-monoenoyl-CoA; Cyclohex-1-ene-1-carbonyl-CoA |
| 5587 | 4KX ZINC000008551971 |
10 | C28 H42 N7 O17 P3 S | InChI=1S/C28H42N7O17P3S/c 1-28(2,22(38)25(39)31-9-8 -18(36)30-10-11-56-27(40) 16-6-4-3-5-7-16)13-49-55( 46,47)52-54(44,45)48-12-1 7-21(51-53(41,42)43)20(37 )26(50-17)35-15-34-19-23( 29)32-14-33-24(19)35/h4,6 -7,14-15,17,20-22,26,37-3 8H,3,5,8-13H2,1-2H3,(H,30 ,36)(H,31,39)(H,44,45)(H, 46,47)(H2,29,32,33)(H2,41 ,42,43)/t17-,20-,21-,22+, 26-/m1/s1; IHXBZDHPKCDGKN-TYHXJLICSA-N |
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]( [C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)( O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCCC= C4)O; CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH ]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c (N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)C 4=CCCC=C4; n1c(c4c(nc1)n(C2OC(C(C2O)OP(= O)(O)O)COP(O)(OP(O)(OCC(C(C(NCCC(NCCSC(C 3=CCCC=C3)=O)=O)=O)O)(C)C)=O)=O)cn4)N; C C(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@ H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N )ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C 4=CCCC=C4; CC(C)(COP(=O)(O)OP(=O)(O)OCC1 C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C (=O)NCCC(=O)NCCSC(=O)C4=CCCC=C4)O |
1,5 Dienoyl-CoA; Cyclohex-1,5-diene-1-carbonyl-CoA |
| 5588 | 4KY ZINC000263620233 |
0 | C15 H25 N O4 | InChI=1S/C15H25NO4/c1-3-4 -5-6-7-8-9-20-13-10-14(15 (18)19)16(11-13)12(2)17/h 3,13-14H,1,4-11H2,2H3,(H, 18,19)/t13-,14+/m1/s1; AGAQQODVIZZKQQ-KGLIPLIRSA-N |
CC(=O)N1CC(CC1C(=O)O)OCCCCCCC=C; CC(=O)N 1C[C@@H](C[C@H]1C(O)=O)OCCCCCCC=C; C(=C) \CCCCCCOC1CC(C(=O)O)N(C1)C(C)=O; CC(=O)N 1C[C@@H](C[C@H]1C(=O)O)OCCCCCCC=C; CC(=O )N1C[CH](C[CH]1C(O)=O)OCCCCCCC=C |
(4R)-1-acetyl-4-(oct-7-en-1-yloxy)-L-proline |
| 5589 | 4KZ ZINC000584904899 |
24 | C22 H23 B N4 O4 | InChI=1S/C22H23BN4O4/c28- 21(27-20(23(30)31)14-17-9 -5-2-6-10-17)18(13-16-7-3 -1-4-8-16)26-22(29)19-15- 24-11-12-25-19/h1-12,15,1 8,20,30-31H,13-14H2,(H,26 ,29)(H,27,28)/t18-,20-/m0 /s1; ILENEQWIGPQYCQ-ICSRJNTNSA-N |
B(C(Cc1ccccc1)NC(=O)C(Cc2ccccc2)NC(=O)c3 cnccn3)(O)O; B([C@H](Cc1ccccc1)NC(=O)[C@ H](Cc2ccccc2)NC(=O)c3cnccn3)(O)O; OB(O)[ C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC( =O)c3cnccn3; OB(O)[CH](Cc1ccccc1)NC(=O)[ CH](Cc2ccccc2)NC(=O)c3cnccn3; c3(C(=O)NC (C(=O)NC(Cc1ccccc1)B(O)O)Cc2ccccc2)cnccn 3 |
N-[(1R)-1-(dihydroxyboranyl)-2-phenylethyl]-Nalpha-(pyrazin-2-ylcarbonyl)-L-phenylalaninamide |
| 5590 | 4L0 ZINC000263620291 |
0 | C13 H23 N O4 | InChI=1S/C13H23NO4/c1-3-4 -5-6-7-18-11-8-12(13(16)1 7)14(9-11)10(2)15/h11-12H ,3-9H2,1-2H3,(H,16,17)/t1 1-,12+/m1/s1; BVWGMAOUTMUKFR-NEPJUHHUSA-N |
CCCCCCO[C@@H]1C[C@H](N(C1)C(=O)C)C(=O)O; CCCCCCO[CH]1C[CH](N(C1)C(C)=O)C(O)=O; C CCCCCOC1CC(N(C1)C(=O)C)C(=O)O; CCCCCCO[C @@H]1C[C@H](N(C1)C(C)=O)C(O)=O; N1(CC(CC 1C(=O)O)OCCCCCC)C(C)=O |
(4R)-1-acetyl-4-(hexyloxy)-L-proline; (4R)-1-acetyl-4-(hex-5-en-1-yloxy)-L-proline (bound form) |
| 5591 | 4L1 ZINC000072317517 |
0 | C24 H23 N7 | InChI=1S/C24H23N7/c1-30-1 0-12-31(13-11-30)17-6-8-1 9-22(15-17)28-23(26-19)16 -5-7-18-21(14-16)29-24(27 -18)20-4-2-3-9-25-20/h2-9 ,14-15H,10-13H2,1H3,(H,26 ,28)(H,27,29); QLJMJDOZNAQXQQ-UHFFFAOYSA-N |
CN1CCN(CC1)c2ccc3c(c2)nc([nH]3)c4ccc5c(c 4)nc([nH]5)c6ccccn6; CN1CCN(CC1)c2ccc3[n H]c(nc3c2)c4ccc5[nH]c(nc5c4)c6ccccn6; C1 N(CCN(C1)C)c2ccc3nc(nc3c2)c4cc5c(cc4)nc( n5)c6ncccc6 |
5-(4-methylpiperazin-1-yl)-2'-(pyridin-2-yl)-1H,1'H-2,5'-bibenzimidazole |
| 5592 | 4L2 CHEMBL5267719 ZINC000230499229 |
2 | C16 H18 N2 O2 | InChI=1S/C16H18N2O2/c1-11 -9-16(20)17(2)14-10-12(6- 7-13(11)14)18-8-4-3-5-15( 18)19/h6-7,9-10H,3-5,8H2, 1-2H3; TVJZEYRKRPKMHK-UHFFFAOYSA-N |
O=C1CCCCN1c3cc2N(C)C(=O)C=C(C)c2cc3; CN1 C(=O)C=C(C)c2ccc(cc12)N3CCCCC3=O; CC1=CC (=O)N(c2c1ccc(c2)N3CCCCC3=O)C |
1,4-dimethyl-7-(2-oxopiperidin-1-yl)quinolin-2(1H)-one |
| 5593 | 4L3 CHEMBL3785162 ZINC000230499285 |
2 | C27 H31 N3 O4 | InChI=1S/C27H31N3O4/c1-17 -15-24(32)29(5)22-16-19(1 1-12-20(17)22)30-23(31)14 -13-21(28-26(33)34-27(2,3 )4)25(30)18-9-7-6-8-10-18 /h6-12,15-16,21,25H,13-14 H2,1-5H3,(H,28,33)/t21-,2 5+/m0/s1; SMDVXOGKDHVOGV-SQJMNOBHSA-N |
CN1C(=O)C=C(C)c2ccc(cc12)N3[CH]([CH](CCC 3=O)NC(=O)OC(C)(C)C)c4ccccc4; CC1=CC(=O) N(c2c1ccc(c2)N3C(C(CCC3=O)NC(=O)OC(C)(C) C)c4ccccc4)C; CC1=CC(=O)N(c2c1ccc(c2)N3[ C@@H]([C@H](CCC3=O)NC(=O)OC(C)(C)C)c4ccc cc4)C; CC1=CC(=O)N(C)c2c1ccc(c2)N3C(=O)C CC(C3c4ccccc4)NC(=O)OC(C)(C)C; CN1C(=O)C =C(C)c2ccc(cc12)N3[C@@H]([C@H](CCC3=O)NC (=O)OC(C)(C)C)c4ccccc4 |
tert-butyl [(2R,3S)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate |
| 5594 | 4L4 ZINC000263621297 |
0 | C23 H29 N O12 | InChI=1S/C23H29NO12/c1-8( 22(32)24-13-14(27)16(29)2 1-20(15(13)28)33-7-34-21) 5-10-3-4-12(11(26)6-10)35 -23-18(31)17(30)19(36-23) 9(2)25/h3-6,13-21,23,26-3 1H,7H2,1-2H3,(H,24,32)/b8 -5+/t13-,14-,15+,16+,17+, 18+,19-,20-,21+,23-/m1/s1; YQYJSBFKSSDGFO-YYVVTDTASA-N |
C/C(=C\c1ccc(c(c1)O)O[C@H]2[C@H]([C@@H]( [C@H](O2)C(=O)C)O)O)/C(=O)N[C@@H]3[C@H]( [C@@H]([C@H]4[C@@H]([C@H]3O)OCO4)O)O; CC (=Cc1ccc(c(c1)O)OC2C(C(C(O2)C(=O)C)O)O)C (=O)NC3C(C(C4C(C3O)OCO4)O)O; CC(=O)[C@H] 1O[C@@H](Oc2ccc(\C=C(/C)C(=O)N[C@@H]3[C@ @H](O)[C@H](O)[C@@H]4OCO[C@@H]4[C@H]3O)c c2O)[C@@H](O)[C@@H]1O; CC(=O)C1OC(C(C1O) O)Oc2c(cc(cc2)[C@H]=C(C(NC4C(C3OCOC3C(O) C4O)O)=O)C)O; CC(=O)[CH]1O[CH](Oc2ccc(C= C(C)C(=O)N[CH]3[CH](O)[CH](O)[CH]4OCO[CH ]4[CH]3O)cc2O)[CH](O)[CH]1O |
Hygromycin A |
| 5595 | 4L5 CHEMBL4554474 ZINC000263620544 |
2 | C17 H19 N5 O2 | InChI=1S/C17H19N5O2/c1-10 (2)20-15-6-7-16-19-9-13(2 2(16)21-15)11-4-5-12(17(1 8)23)14(8-11)24-3/h4-10H, 1-3H3,(H2,18,23)(H,20,21); IBZJJCFFBCEGPS-UHFFFAOYSA-N |
c1(ccc(C(N)=O)c(c1)OC)c3n2c(ccc(n2)NC(C) C)nc3; COc1cc(ccc1C(N)=O)c2cnc3ccc(NC(C) C)nn23; CC(C)Nc1ccc2ncc(n2n1)c3ccc(c(c3) OC)C(=O)N |
2-methoxy-4-[6-(propan-2-ylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide |
| 5596 | 4L6 CHEMBL3586447 ZINC000205294816 |
1 | C17 H14 N6 O | InChI=1S/C17H14N6O/c1-8-5 -9-7-20-21-13(9)6-12(8)10 -3-2-4-11-14(18)16(17(19) 24)23-22-15(10)11/h2-7H,1 H3,(H2,18,22)(H2,19,24)(H ,20,21); PTHVKCSYXICMAR-UHFFFAOYSA-N |
Cc1cc2cn[nH]c2cc1c3cccc4c3nnc(c4N)C(=O)N ; Cc1cc2cn[nH]c2cc1c3cccc4c(N)c(nnc34)C( N)=O; Cc2cc1cnnc1cc2c3cccc4c3nnc(c4N)C(N )=O |
4-amino-8-(5-methyl-1H-indazol-6-yl)cinnoline-3-carboxamide |
| 5597 | 4L7 ZINC000263621371 |
3 | C17 H14 Br N3 O2 S | InChI=1S/C17H14BrN3O2S/c1 8-15-4-3-14(24-15)16(22)1 2-7-19-6-11(12)9-1-2-10-1 3(5-9)20-8-21-17(10)23/h1 -5,8,11-12,19H,6-7H2,(H,2 0,21,23)/t11-,12+/m1/s1; ZYTJGVHIDBAIRI-NEPJUHHUSA-N |
Brc1sc(cc1)C(=O)[C@H]2CNC[C@@H]2c3ccc4C( =O)NC=Nc4c3; c1cc2c(cc1C3CNCC3C(=O)c4ccc (s4)Br)N=CNC2=O; Brc1sc(cc1)C(=O)[CH]2CN C[CH]2c3ccc4C(=O)NC=Nc4c3; C(=O)(C1C(CNC 1)c3cc2N=CNC(=O)c2cc3)c4ccc(Br)s4; c1cc2 c(cc1[C@H]3CNC[C@@H]3C(=O)c4ccc(s4)Br)N= CNC2=O |
7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one |
| 5598 | 4L8 ZINC000040710637 |
0 | C7 H15 N O2 | InChI=1S/C7H15NO2/c1-5(2) 3-6(4-8)7(9)10/h5-6H,3-4, 8H2,1-2H3,(H,9,10)/t6-/m1 /s1; IAXQYBCPMFDMOJ-ZCFIWIBFSA-N |
CC(C)CC(CN)C(=O)O; CC(C)C[C@H](CN)C(O)=O ; CC(C)C[C@H](CN)C(=O)O; C(C(CN)C(O)=O)C (C)C; CC(C)C[CH](CN)C(O)=O |
(2R)-2-(aminomethyl)-4-methylpentanoic acid |
| 5599 | 4L9 CHEMBL3601184 ZINC000135862963 |
2 | C24 H25 F2 N3 O3 | InChI=1S/C24H25F2N3O3/c1- 15(27-22(30)13-16-11-18(2 5)14-19(26)12-16)23(31)28 -20-9-6-10-21(29(2)24(20) 32)17-7-4-3-5-8-17/h3-8,1 0-12,14-15,20-21H,9,13H2, 1-2H3,(H,27,30)(H,28,31)/ t15-,20-,21+/m0/s1; XGCLGFYBNGRVHO-ONGXBYRLSA-N |
C[CH](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[CH]2C C=C[CH](N(C)C2=O)c3ccccc3; CC(C(=O)NC1CC =CC(N(C1=O)C)c2ccccc2)NC(=O)Cc3cc(cc(c3) F)F; C[C@@H](C(=O)N[C@H]1CC=C[C@@H](N(C1 =O)C)c2ccccc2)NC(=O)Cc3cc(cc(c3)F)F; C[C @H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]2CC =C[C@@H](N(C)C2=O)c3ccccc3; CC(C(=O)NC1C C=CC(N(C1=O)C)c2ccccc2)NC(Cc3cc(cc(F)c3) F)=O |
N~2~-[(3,5-difluorophenyl)acetyl]-N-[(3S,7R)-1-methyl-2-oxo-7-phenyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-L-alaninamide |
| 5600 | 4LA | 4 | C16 H14 B9 N O4 | InChI=1S/C16H14B9NO4/c1-8 -10(7-13(27)30-3)11-6-9(2 9-2)4-5-12(11)26(8)14(28) 16-15-17-19-18(16)22(16)2 0(15,16)21(15,17)23(17,19 )24(18,19,22)25(20,21,22) 23/h4-6H,7H2,1-3H3; FOWIJUKMQDHTEE-UHFFFAOYSA-N |
B123B45B167B289B31B823B966B744B622C45C32 1C(=O)n1c(c(c2c1ccc(c2)OC)CC(=O)OC)C; B1 23B45B167B289B31B823B966B744B622[C@@]45C 321C(=O)n1c(c(c2c1ccc(c2)OC)CC(=O)OC)C; COC(=O)Cc1c(C)n(C(=O)[C+]234[B-]56[B-]78 [B+]9%10[C]2%11[B]9%12%13[B]7%10%14[B]58 %15[B]36%16[B]%12%14%15[B]4%11%13%16)c%1 7ccc(OC)cc1%17; COC(=O)Cc1c(C)n(C(=O)[C+ ]234[B-]56[B-]78[B+]9%10[C@]2%11[B]9%12% 13[B]7%10%14[B]58%15[B]36%16[B]%12%14%15 [B]4%11%13%16)c%17ccc(OC)cc1%17 |
(R)-7-{[5-methoxy-2-methyl-3-(methoxycarbonylmethyl)-1H-indolyl]carbonyl}-7,8-dicarba-nido-dodeca-hydroundecaborate |
umich.edu