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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 22201 | DFG | 0 | C10 H14 N5 O7 P | InChI=1/C10H14N5O7P/c11-1 0-13-8-7(9(17)14-10)12-3- 15(8)6-1-4(16)5(22-6)2-21 -23(18,19)20/h3-6,16H,1-2 H2,(H2,18,19,20)(H3,11,13 ,14,17)/t4-,5+,6+/m1/s1/f /h14,18-19H,11H2; LTFMZDNNPPEQNG-WNXQHXJTDO |
O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3)COP(=O) (O)O; c1nc2c(n1[C@@H]3C[C@H]([C@@H](O3)C OP(=O)(O)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C (=O)N1)[C@@H]3C[C@@H](O)[C@H](CO[P](O)(O )=O)O3; NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH]( O)[CH](CO[P](O)(O)=O)O3; c1nc2c(n1C3CC(C (O3)COP(=O)(O)O)O)N=C(NC2=O)N |
2'-DEOXY-L-RIBO-FURANOSYL GUANINE-5'-MONOPHOSPHATE |
| 22202 | DFH ZINC000001090568 |
2 | C14 H14 O | InChI=1S/C14H14O/c1-14(15 ,12-8-4-2-5-9-12)13-10-6- 3-7-11-13/h2-11,15H,1H3; GIMDPFBLSKQRNP-UHFFFAOYSA-N |
OC(c1ccccc1)(c2ccccc2)C; CC(c1ccccc1)(c2 ccccc2)O; CC(O)(c1ccccc1)c2ccccc2 |
1,1-diphenylethanol |
| 22203 | DFI ZINC000006762384 |
0 | C8 H15 F2 N O3 | InChI=1S/C8H15F2NO3/c1-4( 2)3-5(11)6(12)8(9,10)7(13 )14/h4-6,12H,3,11H2,1-2H3 ,(H,13,14)/t5-,6+/m0/s1; SUJALIOOVGLZNM-NTSWFWBYSA-N |
CC(C)C[CH](N)[CH](O)C(F)(F)C(O)=O; CC(C) C[C@H](N)[C@@H](O)C(F)(F)C(O)=O; FC(F)(C (=O)O)C(O)C(N)CC(C)C; CC(C)CC(C(C(C(=O)O )(F)F)O)N; CC(C)C[C@@H]([C@H](C(C(=O)O)( F)F)O)N |
2,2-DIFLUOROSTATINE |
| 22204 | DFJ CHEMBL1232186 ZINC000024718363 |
1 | C28 H29 F4 N3 O9 P2 | InChI=1S/C28H29F4N3O9P2/c 29-27(30,45(39,40)41)20-1 0-6-18(7-11-20)14-22(25(3 3)37)35-26(38)23(15-17-4- 2-1-3-5-17)34-24(36)16-19 -8-12-21(13-9-19)28(31,32 )46(42,43)44/h1-13,22-23H ,14-16H2,(H2,33,37)(H,34, 36)(H,35,38)(H2,39,40,41) (H2,42,43,44)/t22-,23-/m0 /s1; LGZYIQKUXWAUAL-GOTSBHOMSA-N |
NC(=O)[CH](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O )NC(=O)[CH](Cc2ccccc2)NC(=O)Cc3ccc(cc3)C (F)(F)[P](O)(O)=O; c1ccc(cc1)CC(C(=O)NC( Cc2ccc(cc2)C(F)(F)P(=O)(O)O)C(=O)N)NC(=O )Cc3ccc(cc3)C(F)(F)P(=O)(O)O; NC(=O)[C@H ](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)NC(=O)[C @H](Cc2ccccc2)NC(=O)Cc3ccc(cc3)C(F)(F)[P ](O)(O)=O; c1ccc(cc1)C[C@@H](C(=O)N[C@@H ](Cc2ccc(cc2)C(F)(F)P(=O)(O)O)C(=O)N)NC( =O)Cc3ccc(cc3)C(F)(F)P(=O)(O)O; FC(F)(c1 ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)N)Cc2ccc(c c2)C(F)(F)P(=O)(O)O)Cc3ccccc3)P(=O)(O)O |
N-({4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}ACETYL)-L-PHENYLALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L-PHENYLALANINAMIDE |
| 22205 | DFK | 1 | C21 H34 N6 O3 | InChI=1S/C21H34N6O3/c1-14 (28)17(9-5-11-25-21(23)24 )26-19(29)18-10-6-12-27(1 8)20(30)16(22)13-15-7-3-2 -4-8-15/h2-4,7-8,14,16-18 ,28H,5-6,9-13,22H2,1H3,(H ,26,29)(H4,23,24,25)/t14? ,16-,17+,18+/m1/s1; YKABSBOIBVOPTK-LVQSNCFTSA-N |
[H]N=C(N)NCCCC(C(C)O)NC(=O)C1CCCN1C(=O)C (Cc2ccccc2)N; O=C(NC(CCCNC(=[N@H])N)C(O) C)C2N(C(=O)C(N)Cc1ccccc1)CCC2; C[C@@H](O )[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O )[C@H](N)Cc2ccccc2; C[CH](O)[CH](CCCNC(N )=N)NC(=O)[CH]1CCCN1C(=O)[CH](N)Cc2ccccc 2; [H]/N=C(/N)\NCCC[C@@H](C(C)O)NC(=O)[C @@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)N |
D-PHENYLALANYL-N-[(1S)-4-{[(Z)-AMINO(IMINO)METHYL]AMINO}-1-(CHLOROACETYL)BUTYL]-L-PROLINAMIDE; D-PHENYLALANYL-PROLYL-ARGINYL-CHLOROMETHANE |
| 22206 | DFL DB04429 ZINC000000057922 |
4 | C15 H12 O3 | InChI=1S/C15H12O3/c16-11- 7-5-10(6-8-11)15-9-13(17) 12-3-1-2-4-14(12)18-15/h1 -8,15-16H,9H2/t15-/m0/s1; ZLHVIYHWWQYJID-HNNXBMFYSA-N |
O=C2c3c(OC(c1ccc(O)cc1)C2)cccc3; Oc1ccc( cc1)[C@@H]2CC(=O)c3ccccc3O2; c1ccc2c(c1) C(=O)CC(O2)c3ccc(cc3)O; c1ccc2c(c1)C(=O) C[C@H](O2)c3ccc(cc3)O; Oc1ccc(cc1)[CH]2C C(=O)c3ccccc3O2 |
2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE; 4'-HYDROXYFLAVANONE |
| 22207 | DFM CHEMBL196526 DB07651 ZINC000013674405 |
1 | C21 H24 F2 N3 O6 P | InChI=1S/C21H24F2N3O6P/c1 -13(27)25-18(12-14-5-3-2- 4-6-14)20(29)26-17(19(24) 28)11-15-7-9-16(10-8-15)2 1(22,23)33(30,31)32/h2-10 ,17-18H,11-12H2,1H3,(H2,2 4,28)(H,25,27)(H,26,29)(H 2,30,31,32)/t17-,18-/m0/s 1; KPMMESISHWWXNM-ROUUACIJSA-N |
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2 ccc(cc2)C(F)(F)[P](O)(O)=O)C(N)=O; CC(=O )NC(Cc1ccccc1)C(=O)NC(Cc2ccc(cc2)C(F)(F) P(=O)(O)O)C(=O)N; CC(=O)N[CH](Cc1ccccc1) C(=O)N[CH](Cc2ccc(cc2)C(F)(F)[P](O)(O)=O )C(N)=O; FC(F)(c1ccc(cc1)CC(C(=O)N)NC(=O )C(NC(=O)C)Cc2ccccc2)P(=O)(O)O; CC(=O)N[ C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(cc2) C(F)(F)P(=O)(O)O)C(=O)N |
N-ACETYL-L-PHENYLALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L-PHENYLALANINAMIDE; DIFLUOROMETHYLPHOSPHONIC ACID ANALOG |
| 22208 | DFN CHEMBL1232189 DB01772 ZINC000005932684 |
2 | C22 H20 F N3 O4 | InChI=1S/C22H20FN3O4/c1-2 6-10-17(16-8-13(23)5-6-18 (16)26)20-19(21(29)25-22( 20)30)12-3-2-4-14(7-12)24 -9-15(28)11-27/h2-8,10,15 ,24,27-28H,9,11H2,1H3,(H, 25,29,30)/t15-/m0/s1; RPGZQOOZHIEPJW-HNNXBMFYSA-N |
Cn1cc(c2c1ccc(c2)F)C3=C(C(=O)NC3=O)c4ccc c(c4)NCC(CO)O; Cn1cc(c2cc(F)ccc12)C3=C(C (=O)NC3=O)c4cccc(NC[CH](O)CO)c4; Cn1cc(c 2c1ccc(c2)F)C3=C(C(=O)NC3=O)c4cccc(c4)NC [C@@H](CO)O; O=C4C(c1cccc(NCC(O)CO)c1)=C (c3c2cc(F)ccc2n(c3)C)C(=O)N4; Cn1cc(c2cc (F)ccc12)C3=C(C(=O)NC3=O)c4cccc(NC[C@H]( O)CO)c4 |
3-[3-(2,3-DIHYDROXY-PROPYLAMINO)-PHENYL]-4-(5-FLUORO-1-METHYL-1H-INDOL-3-YL)-PYRROLE-2,5-DIONE |
| 22209 | DFO ZINC000006762378 |
0 | C8 H15 F2 N O4 | InChI=1S/C8H15F2NO4/c1-4( 2)3-5(11)8(14,15)7(9,10)6 (12)13/h4-5,14-15H,3,11H2 ,1-2H3,(H,12,13)/t5-/m0/s 1; LSQJZHZWLIILRU-YFKPBYRVSA-N |
CC(C)C[C@H](N)C(O)(O)C(F)(F)C(O)=O; CC(C )C[C@@H](C(C(C(=O)O)(F)F)(O)O)N; CC(C)CC (C(C(C(=O)O)(F)F)(O)O)N; CC(C)C[CH](N)C( O)(O)C(F)(F)C(O)=O; FC(F)(C(=O)O)C(O)(O) C(N)CC(C)C |
2,2-DIFLUORO-3-HYDROSTATINE |
| 22210 | DFP DB04491 ZINC000100018862 |
34 | C6 H15 O3 P | InChI=1S/C6H15O3P/c1-5(2) 8-10(7)9-6(3)4/h5-6,10H,1 -4H3; BLKXLEPPVDUHBY-UHFFFAOYSA-N |
CC(C)O[PH](=O)OC(C)C; CC(C)OP(=O)OC(C)C; O=P(OC(C)C)OC(C)C |
DIISOPROPYL PHOSPHONATE |
| 22211 | DFQ ZINC000045364177 |
1 | C21 H17 Cl2 F N2 O2 | InChI=1S/C21H17Cl2FN2O2/c 1-12(20-16(22)5-6-17(24)2 1(20)23)28-15-4-7-18-14(1 0-15)9-13(11-26-18)3-8-19 (27)25-2/h3-12H,1-2H3,(H, 25,27)/b8-3+/t12-/m1/s1; WADWCVLVMLDBOV-STWLFGJUSA-N |
CNC(=O)C=Cc1cnc2ccc(O[CH](C)c3c(Cl)ccc(F )c3Cl)cc2c1; CNC(=O)\C=C\c1cnc2ccc(O[C@H ](C)c3c(Cl)ccc(F)c3Cl)cc2c1; Clc1ccc(F)c (Cl)c1C(Oc2ccc3ncc(cc3c2)\C=C\C(=O)NC)C; CC(c1c(ccc(c1Cl)F)Cl)Oc2ccc3c(c2)cc(cn3 )C=CC(=O)NC; C[C@H](c1c(ccc(c1Cl)F)Cl)Oc 2ccc3c(c2)cc(cn3)/C=C/C(=O)NC |
(2E)-3-{6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]quinolin-3-yl}-N-methylprop-2-enamide; (E)-3-{6-[(1R)-1-(2,6-dichloro-3-fluoro-phenyl)-ethoxy]-quinolin-3-yl}-n-methyl-acrylamide |
| 22212 | DFR ZINC000024990681 |
1 | C7 H14 O5 | InChI=1S/C7H14O5/c1-4-6(1 0)5(2-8)12-7(4,11)3-9/h4- 6,8-11H,2-3H2,1H3/t4-,5+, 6-,7+/m0/s1; DUZROZVFCQUFGS-BNHYGAARSA-N |
C[CH]1[CH](O)[CH](CO)O[C]1(O)CO; CC1C(C( OC1(CO)O)CO)O; C[C@H]1[C@@H]([C@H](O[C@@ ]1(CO)O)CO)O; OCC1(O)OC(C(O)C1C)CO; C[C@ H]1[C@H](O)[C@@H](CO)O[C@]1(O)CO |
3-deoxy-3-methyl-beta-D-fructofuranose; 3-DEOXY-3-METHYL-D-FRUCTOSE; 3-deoxy-3-methyl-beta-D-fructose; 3-deoxy-3-methyl-fructose |
| 22213 | DFS CHEMBL1945163 ZINC000082154044 |
2 | C16 H15 F2 N5 O3 S | InChI=1S/C16H15F2N5O3S/c1 -2-5-27(25,26)23-11-4-3-1 0(17)13(14(11)18)16(24)22 -9-6-12-15(19-7-9)21-8-20 -12/h3-4,6-8,23H,2,5H2,1H 3,(H,22,24)(H,19,20,21); CWDHWLRBSAIDBH-UHFFFAOYSA-N |
O=S(=O)(Nc1ccc(F)c(c1F)C(=O)Nc2cc3c(nc2) ncn3)CCC; CCC[S](=O)(=O)Nc1ccc(F)c(C(=O) Nc2cnc3nc[nH]c3c2)c1F; CCCS(=O)(=O)Nc1cc c(c(c1F)C(=O)Nc2cc3c(nc2)nc[nH]3)F |
2,6-difluoro-N-(1H-imidazo[4,5-b]pyridin-6-yl)-3-[(propylsulfonyl)amino]benzamide |
| 22214 | DFT DB07652 ZINC000053683130 |
0 | C12 H15 F2 O6 P | InChI=1S/C12H15F2O6P/c1-6 -2-7(9(14)3-8(6)13)11-4-1 0(15)12(20-11)5-19-21(16, 17)18/h2-3,10-12,15H,4-5H 2,1H3,(H2,16,17,18)/t10-, 11+,12+/m0/s1; NMMWBGNJJMNAIJ-QJPTWQEYSA-N |
O=P(OCC2OC(c1cc(c(F)cc1F)C)CC2O)(O)O; Cc 1cc(c(cc1F)F)C2CC(C(O2)COP(=O)(O)O)O; Cc 1cc(c(cc1F)F)[C@H]2C[C@@H]([C@H](O2)COP( =O)(O)O)O; Cc1cc([CH]2C[CH](O)[CH](CO[P] (O)(O)=O)O2)c(F)cc1F; Cc1cc([C@H]2C[C@H] (O)[C@@H](CO[P](O)(O)=O)O2)c(F)cc1F |
1-[2-DEOXYRIBOFURANOSYL]-2,4-DIFLUORO-5-METHYL-BENZENE-5'MONOPHOSPHATE |
| 22215 | DFU CHEMBL314772 ZINC000002585424 |
12 | C6 H13 N O3 | InChI=1S/C6H13NO3/c1-3-5( 9)6(10)4(8)2-7-3/h3-10H,2 H2,1H3/t3-,4+,5+,6-/m0/s1; VYOCYWDJTQRZLC-KCDKBNATSA-N |
OC1C(NCC(O)C1O)C; C[C@@H]1NC[C@@H](O)[C@ H](O)[C@@H]1O; C[C@H]1[C@H]([C@H]([C@@H] (CN1)O)O)O; CC1C(C(C(CN1)O)O)O; C[CH]1NC [CH](O)[CH](O)[CH]1O |
(2S,3R,4S,5R)-2-METHYLPIPERIDINE-3,4,5-TRIOL; DEOXYFUCONOJIRIMYCIN |
| 22216 | DFV CHEMBL252642 DB03601 ZINC000000985403 |
13 | C15 H12 O4 | InChI=1S/C15H12O4/c16-10- 3-1-9(2-4-10)14-8-13(18)1 2-6-5-11(17)7-15(12)19-14 /h1-7,14,16-17H,8H2/t14-/ m0/s1; FURUXTVZLHCCNA-AWEZNQCLSA-N |
c1cc(ccc1C2CC(=O)c3ccc(cc3O2)O)O; c1cc(c cc1[C@@H]2CC(=O)c3ccc(cc3O2)O)O; Oc1ccc( cc1)[C@@H]2CC(=O)c3ccc(O)cc3O2; Oc1ccc(c c1)[CH]2CC(=O)c3ccc(O)cc3O2; O=C2c3c(OC( c1ccc(O)cc1)C2)cc(O)cc3 |
7-HYDROXY-2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE; 5-DEOXYFLAVANONE |
| 22217 | DFW CHEMBL363302 DB07653 ZINC000000383023 |
1 | C20 H15 N3 O3 | InChI=1S/C20H15N3O3/c24-1 5(25)11-21-19-17-16(13-7- 3-1-4-8-13)18(14-9-5-2-6- 10-14)26-20(17)23-12-22-1 9/h1-10,12H,11H2,(H,24,25 )(H,21,22,23); VXTCEUDVOCLEJG-UHFFFAOYSA-N |
OC(=O)CNc1ncnc2oc(c3ccccc3)c(c4ccccc4)c1 2; O=C(O)CNc1ncnc2oc(c(c12)c3ccccc3)c4cc ccc4; c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)N CC(=O)O |
N-(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)GLYCINE |
| 22218 | DFX ZINC000015297146 |
10 | C5 H9 F O3 | InChI=1S/C5H9FO3/c6-3-1-9 -2-4(7)5(3)8/h3-5,7-8H,1- 2H2/t3-,4+,5+/m0/s1; YIJTWYXBSRZXRS-VPENINKCSA-N |
O[C@@H]1COC[C@H](F)[C@H]1O; FC1COCC(O)C1 O; O[CH]1COC[CH](F)[CH]1O; C1[C@H]([C@@H ]([C@H](CO1)F)O)O; C1C(C(C(CO1)F)O)O |
1,5-anhydro-2-deoxy-2-fluoro-D-xylitol; 1,2-DEOXY-2-FLUORO-XYLOPYRANOSE |
| 22219 | DFY CHEMBL364811 DB07654 ZINC000006379141 |
1 | C21 H19 N3 O2 | InChI=1S/C21H19N3O2/c1-24 (12-13-25)20-18-17(15-8-4 -2-5-9-15)19(16-10-6-3-7- 11-16)26-21(18)23-14-22-2 0/h2-11,14,25H,12-13H2,1H 3; VDJWWYRYKMXMKA-UHFFFAOYSA-N |
CN(CCO)c1c2c(c(oc2ncn1)c3ccccc3)c4ccccc4 ; CN(CCO)c1ncnc2oc(c3ccccc3)c(c4ccccc4)c 12; n1c(c2c(nc1)oc(c2c3ccccc3)c4ccccc4)N (CCO)C |
(5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4-YLAMINO)-ACETIC |
| 22220 | DFZ CHEMBL366312 DB07655 ZINC000006475919 |
1 | C20 H18 N4 O | InChI=1S/C20H18N4O/c25-12 -11-21-19-17-16(14-7-3-1- 4-8-14)18(15-9-5-2-6-10-1 5)24-20(17)23-13-22-19/h1 -10,13,25H,11-12H2,(H2,21 ,22,23,24); MPJYGQHMIFDQIN-UHFFFAOYSA-N |
OCCNc1ncnc2[nH]c(c3ccccc3)c(c4ccccc4)c12 ; n1c3c(c(nc1)NCCO)c(c(c2ccccc2)n3)c4ccc cc4; c1ccc(cc1)c2c3c([nH]c2c4ccccc4)ncnc 3NCCO |
3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE |
| 22221 | DG CHEMBL477487 DB04457 ZINC000001730395 |
15 | C10 H14 N5 O7 P | InChI=1S/C10H14N5O7P/c11- 10-13-8-7(9(17)14-10)12-3 -15(8)6-1-4(16)5(22-6)2-2 1-23(18,19)20/h3-6,16H,1- 2H2,(H2,18,19,20)(H3,11,1 3,14,17)/t4-,5+,6+/m0/s1; LTFMZDNNPPEQNG-KVQBGUIXSA-N |
O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3)COP(=O) (O)O; NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H]( O)[C@@H](CO[P](O)(O)=O)O3; NC1=Nc2n(cnc2 C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O) O3; c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C (NC2=O)N; c1nc2c(n1[C@H]3C[C@@H]([C@H](O 3)COP(=O)(O)O)O)N=C(NC2=O)N |
2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE |
| 22222 | DG0 | 0 | C12 H18 O13 | InChI=1S/C12H18O13/c13-1- 2(14)7(9(18)19)25-12(5(1) 17)24-6-3(15)4(16)11(22)2 3-8(6)10(20)21/h1-8,11-17 ,22H,(H,18,19)(H,20,21)/t 1-,2+,3+,4+,5+,6+,7-,8-,1 1-,12-/m0/s1; IGSYEZFZPOZFNC-MMGXBETBSA-N |
C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)O)O)O)O)C (=O)O)O)O; O[CH]1O[CH]([CH](O[CH]2O[CH]( [CH](O)[CH](O)[CH]2O)C(O)=O)[CH](O)[CH]1 O)C(O)=O; O=C(O)C2OC(O)C(O)C(O)C2OC1OC(C (=O)O)C(O)C(O)C1O; [C@@H]1([C@H]([C@H](O [C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H]([C@ H](O[C@@H]2C(=O)O)O)O)O)C(=O)O)O)O; O[C@ H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O) [C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C (O)=O |
4-O-alpha-D-galactopyranuronosyl-alpha-D-galactopyranuronic acid; DIGALACTURONIC ACID |
| 22223 | DG1 ZINC000263620430 |
1 | C27 H33 N8 O18 P3 | InChI=1S/C27H33N8O18P3/c2 8-23-17-25(32-10-31-23)35 (11-33-17)27-22(52-54(41, 42)43)20(38)16(51-27)9-49 -56(46,47)53-55(44,45)48- 8-15-19(37)21(39)26(50-15 )34-6-3-13(14(7-34)24(29) 40)18(36)12-1-4-30-5-2-12 /h1-7,10-11,13,15-16,19-2 2,26-27,37-39H,8-9H2,(H2, 29,40)(H,44,45)(H,46,47)( H2,28,31,32)(H2,41,42,43) /t13-,15+,16+,19+,20+,21+ ,22+,26+,27+/m0/s1; FPZCWRGJBUDVSB-BGARNJTLSA-N |
NC(=O)C1=CN(C=C[CH]1C(=O)c2ccncc2)[CH]3O [CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH] ([CH](O[P](O)(O)=O)[CH]4O)n5cnc6c(N)ncnc 56)[CH](O)[CH]3O; NC(=O)C1=CN(C=C[C@@H]1 C(=O)c2ccncc2)[C@@H]3O[C@H](CO[P@](O)(=O )O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O[P]( O)(O)=O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H] (O)[C@H]3O; c1cnccc1C(=O)C2C=CN(C=C2C(=O )N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C (C(O4)n5cnc6c5ncnc6N)OP(=O)(O)O)O)O)O; c 1cnccc1C(=O)[C@H]2C=CN(C=C2C(=O)N)[C@H]3 [C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P @](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4) n5cnc6c5ncnc6N)OP(=O)(O)O)O)O)O |
(4S)-ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE; {(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-ISONICOTINOYLPYRIDIN-1(4H)-YL]-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL}METHYL [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE |
| 22224 | DG2 ZINC000003869234 |
15 | C3 H8 O10 P2 | InChI=1S/C3H8O10P2/c4-3(5 )2(13-15(9,10)11)1-12-14( 6,7)8/h2H,1H2,(H,4,5)(H2, 6,7,8)(H2,9,10,11)/t2-/m1 /s1; XOHUEYCVLUUEJJ-UWTATZPHSA-N |
OC(=O)[C@@H](CO[P](O)(O)=O)O[P](O)(O)=O; C(C(C(=O)O)OP(=O)(O)O)OP(=O)(O)O; OC(=O )[CH](CO[P](O)(O)=O)O[P](O)(O)=O; C([C@H ](C(=O)O)OP(=O)(O)O)OP(=O)(O)O |
(2R)-2,3-diphosphoglyceric acid; 2,3-Bisphosphoglyceric acid; 2,3-bisphosphoglycerate; 2,3-BPG; 2,3-diphosphoglyceric acid; 2,3-diphosphoglycerate; 2,3-DPG; (2~{R})-2,3-diphosphonooxypropanoic acid |
| 22225 | DG3 CHEMBL54224 ZINC000013516810 |
60 | C10 H16 N5 O12 P3 | InChI=1S/C10H16N5O12P3/c1 1-10-13-8-7(9(16)14-10)12 -4-15(8)6-2-1-5(25-6)3-24 -29(20,21)27-30(22,23)26- 28(17,18)19/h4-6H,1-3H2,( H,20,21)(H,22,23)(H2,17,1 8,19)(H3,11,13,14,16)/t5- ,6+/m0/s1; HDRRAMINWIWTNU-NTSWFWBYSA-N |
NC1=Nc2n(cnc2C(=O)N1)[C@H]3CC[C@@H](CO[P @](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)O3; c 1nc2c(n1[C@H]3CC[C@H](O3)CO[P@@](=O)(O)O [P@](=O)(O)OP(=O)(O)O)N=C(NC2=O)N; NC1=N c2n(cnc2C(=O)N1)[CH]3CC[CH](CO[P](O)(=O) O[P](O)(=O)O[P](O)(O)=O)O3; c1nc2c(n1C3C CC(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=C( NC2=O)N |
2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE |
| 22226 | DG4 ZINC000003869886 |
2 | C3 H8 O10 P2 | InChI=1S/C3H8O10P2/c4-2(1 -12-14(6,7)8)3(5)13-15(9, 10)11/h2,4H,1H2,(H2,6,7,8 )(H2,9,10,11)/t2-/m0/s1; LJQLQCAXBUHEAZ-REOHCLBHSA-N |
O[CH](CO[P](O)(O)=O)C(=O)O[P](O)(O)=O; C ([C@@H](C(=O)OP(=O)(O)O)O)OP(=O)(O)O; O[ C@@H](CO[P](O)(O)=O)C(=O)O[P](O)(O)=O; C (C(C(=O)OP(=O)(O)O)O)OP(=O)(O)O |
phosphono (2S)-2-oxidanyl-3-phosphonooxy-propanoate; glycerate 1,3-biphosphate |
| 22227 | DG6 DB04516 ZINC000005828787 |
2 | C6 H15 O8 P | InChI=1S/C6H15O8P/c7-2-1- 4(8)6(10)5(9)3-14-15(11,1 2)13/h4-10H,1-3H2,(H2,11, 12,13)/t4-,5-,6+/m1/s1; KLPBNGZTTQNYHR-PBXRRBTRSA-N |
C(CO)C(C(C(COP(=O)(O)O)O)O)O; C(CO)[C@H] ([C@@H](C(COP(=O)(O)O)O)O)O; OCC[CH](O)[ CH](O)[CH](O)CO[P](O)(O)=O; OCC[C@@H](O) [C@H](O)[C@H](O)CO[P](O)(O)=O; O=P(O)(O) OCC(O)C(O)C(O)CCO |
2-DEOXY-GLUCITOL-6-PHOSPHATE |
| 22228 | DG7 CHEMBL1940501 ZINC000082158463 |
1 | C26 H30 N6 O2 S | InChI=1S/C26H30N6O2S/c1-1 8-7-9-21(10-8-18)32-23(14 -22(31-32)26(2,3)4)29-24( 33)30-25-28-20(17-35-25)1 1-13-34-16-19-6-5-12-27-1 5-19/h5-10,12,14-15,17H,1 1,13,16H2,1-4H3,(H2,28,29 ,30,33); FNKUETGWXHXSHJ-UHFFFAOYSA-N |
Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3n c(cs3)CCOCc4cccnc4; Cc1ccc(cc1)n2nc(cc2N C(=O)Nc3scc(CCOCc4cccnc4)n3)C(C)(C)C; O= C(Nc1nc(cs1)CCOCc2cccnc2)Nc4cc(nn4c3ccc( cc3)C)C(C)(C)C |
1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea; 1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-(pyridin-3-ylmethoxy)ethyl)thiazol-2-yl)urea |
| 22229 | DG8 ZINC000098208793 |
0 | C26 H23 N6 O7 P | InChI=1S/C26H23N6O7P/c27- 25-30-23-22(24(34)31-25)2 9-26(32(23)19-10-17(33)18 (39-19)11-38-40(35,36)37) 28-16-9-7-14-5-4-12-2-1-3 -13-6-8-15(16)21(14)20(12 )13/h1-9,17-19,33H,10-11H 2,(H,28,29)(H2,35,36,37)( H3,27,30,31,34)/t17-,18+, 19+/m0/s1; OMTGOBLIMHUJJK-IPMKNSEASA-N |
NC1=Nc2n([C@H]3C[C@H](O)[C@@H](CO[P](O)( O)=O)O3)c(Nc4ccc5ccc6cccc7ccc4c5c67)nc2C (=O)N1; O=P(O)(O)OCC7OC(n2c(nc1c2N=C(N)N C1=O)Nc6c3c5c4c(cc3)cccc4ccc5cc6)CC7O; c 1cc2ccc3ccc(c4c3c2c(c1)cc4)Nc5nc6c(n5C7C C(C(O7)COP(=O)(O)O)O)N=C(NC6=O)N; c1cc2c cc3ccc(c4c3c2c(c1)cc4)Nc5nc6c(n5[C@H]7C[ C@@H]([C@H](O7)COP(=O)(O)O)O)N=C(NC6=O)N ; NC1=Nc2n([CH]3C[CH](O)[CH](CO[P](O)(O) =O)O3)c(Nc4ccc5ccc6cccc7ccc4c5c67)nc2C(= O)N1 |
2'-deoxy-8-(pyren-1-ylamino)guanosine 5'-(dihydrogen phosphate) |
| 22230 | DG9 | 3 | C27 H48 N9 O12 P S2 | InChI=1S/C27H48N9O12PS2/c 1-14(2)18(28)16(50-8-7-30 -17(37)5-6-31-25(41)22(40 )27(3,4)11-47-49(42,43)44 )10-51(45,46)35-9-15-20(3 8)21(39)26(48-15)36-13-34 -19-23(29)32-12-33-24(19) 36/h12-16,18,20-22,26,35, 38-40H,5-11,28H2,1-4H3,(H ,30,37)(H,31,41)(H2,29,32 ,33)(H2,42,43,44)/t15-,16 +,18-,20-,21-,22+,26-/m1/ s1; LAWRAYXGFUHBCH-AWSFPXBRSA-N |
CC(C)C(C(CS(=O)(=O)NCC1C(C(C(O1)n2cnc3c2 ncnc3N)O)O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP (=O)(O)O)O)N; CC(C)[C@@H](N)[C@H](C[S](= O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2 cnc3c(N)ncnc23)SCCNC(=O)CCNC(=O)[C@H](O) C(C)(C)CO[P](O)(O)=O; O=P(O)(O)OCC(C)(C) C(O)C(=O)NCCC(=O)NCCSC(CS(=O)(=O)NCC1OC( n2cnc3c(N)ncnc32)C(O)C1O)C(N)C(C)C; CC(C )[C@H]([C@H](CS(=O)(=O)NC[C@@H]1[C@H]([C @H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)SCCNC(= O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)N; CC(C)[CH](N)[CH](C[S](=O)(=O)NC[CH]1O[C H]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)SCCNC( =O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O |
5'-({[(2R,3R)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-{[oxido(oxo)phosphonio]oxy}butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-4-methylpentyl]sulfonyl}amino)-5'-deoxyadenosine |
| 22231 | DGA ZINC000040164743 |
0 | C39 H76 O5 | InChI=1S/C39H76O5/c1-3-5- 7-9-11-13-15-17-19-21-23- 25-27-29-31-33-38(41)43-3 6-37(35-40)44-39(42)34-32 -30-28-26-24-22-20-18-16- 14-12-10-8-6-4-2/h37,40H, 3-36H2,1-2H3/t37-/m0/s1; UHUSDOQQWJGJQS-QNGWXLTQSA-N |
CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO)OC(=O)CC CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCC(=O)O CC(CO)OC(=O)CCCCCCCCCCCCCCCCC; CCCCCCCCC CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCC CCCCCCC; O=C(OC(COC(=O)CCCCCCCCCCCCCCCCC )CO)CCCCCCCCCCCCCCCCC |
DIACYL GLYCEROL |
| 22232 | DGB CHEMBL566757 DB12731 ZINC000003828115 |
9 | C24 H29 N3 O2 | InChI=1S/C24H29N3O2/c28-2 3(12-11-21-8-6-15-25-19-2 1)26-16-5-4-7-20-13-17-27 (18-14-20)24(29)22-9-2-1- 3-10-22/h1-3,6,8-12,15,19 -20H,4-5,7,13-14,16-18H2, (H,26,28)/b12-11+; KPBNHDGDUADAGP-VAWYXSNFSA-N |
c1ccc(cc1)C(=O)N2CCC(CC2)CCCCNC(=O)C=Cc3 cccnc3; c1ccc(cc1)C(=O)N2CCC(CC2)CCCCNC( =O)/C=C/c3cccnc3; O=C(NCCCCC1CCN(CC1)C(= O)c2ccccc2)C=Cc3cccnc3; O=C(/C=C/c1cccnc 1)NCCCCC2CCN(CC2)C(=O)c3ccccc3; O=C(NCCC CC1CCN(CC1)C(=O)c2ccccc2)\C=C\c3cccnc3 |
(2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide; FK-866 |
| 22233 | DGC DB02305 |
0 | C6 H8 O6 | InChI=1S/C6H8O6/c7-2-1-3( 5(9)10)12-6(11)4(2)8/h1-2 ,4,6-8,11H,(H,9,10)/t2-,4 +,6+/m0/s1; IAKKJSVSFCTLRY-YKKSOZKNSA-N |
C1=C(OC(C(C1O)O)O)C(=O)O; O[C@@H]1OC(=C[ C@H](O)[C@H]1O)C(O)=O; O[CH]1OC(=C[CH](O )[CH]1O)C(O)=O; C1=C(O[C@H]([C@@H]([C@H] 1O)O)O)C(=O)O; O=C(O)C=1OC(O)C(O)C(O)C=1 |
4-DEOXY-ALPHA-L-THREO-HEX-4-ENOPYRANURONIC ACID |
| 22234 | DGD DB03426 ZINC000255225655 |
0 | C51 H96 O15 | InChI=1S/C51H96O15/c1-3-5 -7-9-11-13-15-17-19-21-23 -25-27-29-31-33-42(53)61- 36-39(64-43(54)34-32-30-2 8-26-24-22-20-18-16-14-12 -10-8-6-4-2)37-62-50-49(6 0)47(58)45(56)41(66-50)38 -63-51-48(59)46(57)44(55) 40(35-52)65-51/h39-41,44- 52,55-60H,3-38H2,1-2H3/t3 9-,40-,41-,44+,45+,46+,47 +,48-,49-,50-,51+/m1/s1; LDQFLSUQYHBXSX-HXXRYREZSA-N |
O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COC1OC(C (O)C(O)C1O)COC2OC(CO)C(O)C(O)C2O)CCCCCCC CCCCCCCCCC; CCCCCCCCCCCCCCCCCC(=O)OC[C@H ](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO [C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O) O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC; CCCCC CCCCCCCCCCCCC(=O)OC[CH](CO[CH]1O[CH](CO[ CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O )[CH](O)[CH]1O)OC(=O)CCCCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1 )COC2C(C(C(C(O2)CO)O)O)O)O)O)O)OC(=O)CCC CCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCC(=O)OC [C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO) [C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O) [C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC |
DIGALACTOSYL DIACYL GLYCEROL (DGDG) |
| 22235 | DGE | 2 | C16 H23 N3 O4 S2 | InChI=1S/C16H23N3O4S2/c1- 8-12(11(7-20)9(2)21)18-13 (15(22)23)14(8)25-10-5-19 (6-10)16-17-3-4-24-16/h7- 12,14,21H,3-6H2,1-2H3,(H, 22,23)/t8-,9-,11-,12-,14+ /m1/s1; PNZUSXYFVQNLMP-ORMWDYAWSA-N |
C[CH](O)[CH](C=O)[CH]1N=C([CH](SC2CN(C2) C3=NCCS3)[CH]1C)C(O)=O; C[C@H]1[C@@H](C( =N[C@H]1[C@H](C=O)[C@@H](C)O)C(=O)O)SC2C N(C2)C3=NCCS3; O=C(O)C3=NC(C(C=O)C(O)C)C (C)C3SC2CN(C1=NCCS1)C2; CC1C(C(=NC1C(C=O )C(C)O)C(=O)O)SC2CN(C2)C3=NCCS3; C[C@@H] (O)[C@@H](C=O)[C@@H]1N=C([C@@H](SC2CN(C2 )C3=NCCS3)[C@@H]1C)C(O)=O |
(2S,3R,4S)-4-{[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid; TEBIPENEM PRODUCT, BOUND FORM |
| 22236 | DGF ZINC000584905526 |
9 | C12 H17 N O5 S | InChI=1S/C12H17NO5S/c1-6( 15)7(5-14)11-13-9(12(16)1 7)10(19-11)8-3-2-4-18-8/h 5-8,10-11,15H,2-4H2,1H3,( H,16,17)/t6-,7-,8-,10+,11 -/m1/s1; FHQOUTNMKXYVEY-MKSGQPMJSA-N |
C[C@@H](O)[C@@H](C=O)[C@H]1S[C@@H]([C@H] 2CCCO2)C(=N1)C(O)=O; C[C@H]([C@@H](C=O)[ C@@H]1N=C(C(S1)[C@H]2CCCO2)C(=O)O)O; CC( C(C=O)C1N=C(C(S1)C2CCCO2)C(=O)O)O; C[CH] (O)[CH](C=O)[CH]1S[CH]([CH]2CCCO2)C(=N1) C(O)=O; O=C(O)C1=NC(SC1C2OCCC2)C(C=O)C(O )C |
(2R,5R)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-[(2R)-tetrahydrofuran-2-yl]-2,5-dihydro-1,3-thiazole-4-carboxylic acid; FAROPENEM PRODUCT, BOUND FORM |
| 22237 | DGG | 0 | C39 H75 O10 P | InChI=1S/C39H75O10P/c1-3- 5-7-9-10-11-12-13-14-15-1 6-19-23-27-38(42)46-32-37 (33-48-50(44,45)47-31-36( 41)30-40)49-39(43)28-24-2 0-17-18-22-26-35-29-34(35 )25-21-8-6-4-2/h34-37,40- 41H,3-33H2,1-2H3,(H,44,45 )/t34-,35+,36?,37-/m1/s1; JWIOKCJPLNKYBQ-JIZALCTLSA-N |
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO )O)OC(=O)CCCCCCCC1CC1CCCCCC; O=P(O)(OCC( O)CO)OCC(OC(=O)CCCCCCCC1CC1CCCCCC)COC(=O )CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OC [C@H](CO[P@@](=O)(O)OC[C@@H](CO)O)OC(=O) CCCCCCC[C@H]1C[C@H]1CCCCCC; CCCCCCCCCCCC CCCC(=O)OC[CH](CO[P](O)(=O)OCC(O)CO)OC(= O)CCCCCCC[CH]1C[CH]1CCCCCC; CCCCCCCCCCCC CCCC(=O)OC[C@H](CO[P@](O)(=O)OCC(O)CO)OC (=O)CCCCCCC[C@H]1C[C@H]1CCCCCC |
1-[GLYCEROLYLPHOSPHONYL]-2-[8-(2-HEXYL-CYCLOPROPYL)-OCTANAL-1-YL]-3-[HEXADECANAL-1-YL]-GLYCEROL |
| 22238 | DGH DB04308 |
0 | C8 H9 N O3 | InChI=1/C8H9NO3/c9-7(8(11 )12)5-1-3-6(10)4-2-5/h1-4 ,7,10H,9H2,(H,11,12)/t7-/ m1/s1/f/h11H; LJCWONGJFPCTTL-OVWMGBBEDO |
N[CH](C(O)=O)c1ccc(O)cc1; O=C(O)C(N)c1cc c(O)cc1; c1cc(ccc1C(C(=O)O)N)O; c1cc(ccc 1[C@H](C(=O)O)N)O; N[C@@H](C(O)=O)c1ccc( O)cc1 |
(2R)-AMINO(4-HYDROXYPHENYL)ACETIC ACID |
| 22239 | DGI CHEMBL1232205 DB03491 ZINC000008215878 |
44 | C10 H15 N5 O10 P2 | InChI=1S/C10H15N5O10P2/c1 1-10-13-8-7(9(17)14-10)12 -3-15(8)6-1-4(16)5(24-6)2 -23-27(21,22)25-26(18,19) 20/h3-6,16H,1-2H2,(H,21,2 2)(H2,18,19,20)(H3,11,13, 14,17)/t4-,5+,6+/m0/s1; CIKGWCTVFSRMJU-KVQBGUIXSA-N |
NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](C O[P](O)(=O)O[P](O)(O)=O)O3; c1nc2c(n1[C@ H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)( O)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(=O)N1) [C@H]3C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P] (O)(O)=O)O3; O=P(O)(O)OP(=O)(O)OCC3OC(n2 cnc1c2N=C(N)NC1=O)CC3O; c1nc2c(n1C3CC(C( O3)COP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N |
2'-DEOXYGUANOSINE-5'-DIPHOSPHATE |
| 22240 | DGJ CHEMBL110458 DB05018 ZINC000001636704 |
34 | C6 H13 N O4 | InChI=1S/C6H13NO4/c8-2-3- 5(10)6(11)4(9)1-7-3/h3-11 H,1-2H2/t3-,4+,5+,6-/m1/s 1; LXBIFEVIBLOUGU-DPYQTVNSSA-N |
OC1C(NCC(O)C1O)CO; C1C(C(C(C(N1)CO)O)O)O ; C1[C@@H]([C@H]([C@H]([C@H](N1)CO)O)O)O ; OC[CH]1NC[CH](O)[CH](O)[CH]1O; OC[C@H] 1NC[C@H](O)[C@@H](O)[C@H]1O |
(2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol; 1-deoxygalactonojirimycin |
| 22241 | DGL CHEMBL76232 DB02517 ZINC000000895124 |
168 | C5 H9 N O4 | InChI=1S/C5H9NO4/c6-3(5(9 )10)1-2-4(7)8/h3H,1-2,6H2 ,(H,7,8)(H,9,10)/t3-/m1/s 1; WHUUTDBJXJRKMK-GSVOUGTGSA-N |
C(CC(=O)O)[C@H](C(=O)O)N; O=C(O)C(N)CCC( =O)O; C(CC(=O)O)C(C(=O)O)N; N[C@H](CCC(O )=O)C(O)=O; N[CH](CCC(O)=O)C(O)=O |
D-GLUTAMIC ACID |
| 22242 | DGM | 0 | C6 H11 O5 | InChI=1/C6H11O5/c7-1-4-6( 10)5(9)3(8)2-11-4/h2-10H, 1H2/q+1/t3-,4+,5+,6+/m0/s 1; UENHGZXMWVWJGF-SLPGGIOYBF |
[CH+]1C(C(C(C(O1)CO)O)O)O; OC[CH]1O[CH+] [CH](O)[CH](O)[CH]1O; [CH+]1[C@@H]([C@H] ([C@@H]([C@H](O1)CO)O)O)O; OC1C(O)C(O)[C H+]OC1CO; OC[C@H]1O[CH+][C@H](O)[C@@H](O )[C@@H]1O |
D-GLUCOPYRANOSYLIUM |
| 22243 | DGN CHEMBL1232207 DB02174 ZINC000001532609 |
3 | C5 H10 N2 O3 | InChI=1S/C5H10N2O3/c6-3(5 (9)10)1-2-4(7)8/h3H,1-2,6 H2,(H2,7,8)(H,9,10)/t3-/m 1/s1; ZDXPYRJPNDTMRX-GSVOUGTGSA-N |
C(CC(=O)N)C(C(=O)O)N; O=C(N)CCC(N)C(=O)O ; C(CC(=O)N)[C@H](C(=O)O)N; N[CH](CCC(N) =O)C(O)=O; N[C@H](CCC(N)=O)C(O)=O |
D-GLUTAMINE |
| 22244 | DGO CHEMBL2115567 ZINC000004284522 |
12 | C6 H10 O4 | InChI=1S/C6H10O4/c7-3-5-6 (9)4(8)1-2-10-5/h1-2,4-9H ,3H2/t4-,5-,6+/m1/s1; YVECGMZCTULTIS-PBXRRBTRSA-N |
C=1OC(C(C(C=1)O)O)CO; OC[CH]1OC=C[CH](O) [CH]1O; C1=COC(C(C1O)O)CO; OC[C@H]1OC=C[ C@@H](O)[C@@H]1O; C1=CO[C@@H]([C@H]([C@@ H]1O)O)CO |
D-glucal |
| 22245 | DGP CHEMBL477487 DB04457 ZINC000001730395 |
31 | C10 H14 N5 O7 P | InChI=1S/C10H14N5O7P/c11- 10-13-8-7(9(17)14-10)12-3 -15(8)6-1-4(16)5(22-6)2-2 1-23(18,19)20/h3-6,16H,1- 2H2,(H2,18,19,20)(H3,11,1 3,14,17)/t4-,5+,6+/m0/s1; LTFMZDNNPPEQNG-KVQBGUIXSA-N |
O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O ; NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C @@H](CO[P](O)(O)=O)O3; NC1=Nc2n(cnc2C(=O )N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3; c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C(NC2 =O)N; c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO P(=O)(O)O)O)N=C(NC2=O)N |
2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE |
| 22246 | DGQ | 1 | C15 H31 B10 N3 O8 | InChI=1S/C15H31B10N3O8/c2 9-9(30)5-4-8(11(33)34)28- 13(36)27-7(10(31)32)3-1-2 -6-26-12(35)15-14-16(15)1 8(14)19(14)17(14,15)21(15 )20(15,16)22(16,18)24(18, 19)23(17,19,21)25(20,21,2 2)24/h7-8,14,16-25H,1-6H2 ,(H,26,35)(H,29,30)(H,31, 32)(H,33,34)(H2,27,28,36) /t7-,8-/m0/s1; NYWNLUFFIRQESZ-YUMQZZPRSA-N |
[BH]1234[BH]567[BH]189[BH]212[BH]33%10[B H]454[BH]656[BH]787[BH]911[CH]232[BH]4%1 05C7612C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C @@H](CCC(=O)O)C(=O)O; OC(=O)CC[CH](NC(=O )N[CH](CCCCNC(=O)[C]1234[BH]567[BH]89%10 [BH]%11%12%13[BH]58%14[BH]%11%15%16[BH]% 12%17%18[BH]9%13%19[BH]16%10[BH]2%17%19[ CH]3%15%18[BH]47%14%16)C(O)=O)C(O)=O; [B H]1234[BH]567[BH]189[BH]212[BH]33%10[BH] 454[BH]656[BH]787[BH]911[CH]232[BH]4%105 C7612C(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O) O)C(=O)O; OC(=O)CC[C@H](NC(=O)N[C@@H](CC CCNC(=O)[C]1234[BH]567[BH]89%10[BH]%11%1 2%13[BH]58%14[BH]%11%15%16[BH]%12%17%18[ BH]9%13%19[BH]16%10[BH]2%17%19[CH]3%15%1 8[BH]47%14%16)C(O)=O)C(O)=O |
(S)-2-(3-((S)-1-carboxy-5-(1,2-dicarba-closo-dodecarboranylamido) pentyl)ureido)pentanedioic acid; DCCBL |
| 22247 | DGR CHEMBL5274121 ZINC000001751688 |
1 | C10 H9 N3 O4 | InChI=1S/C10H9N3O4/c14-8( 3-4-9(15)16)12-13-10(17)7 -2-1-5-11-6-7/h1-6H,(H,12 ,14)(H,13,17)(H,15,16)/b4 -3+; PMTJSWVYLYQGEU-ONEGZZNKSA-N |
c1cc(cnc1)C(=O)NNC(=O)/C=C/C(=O)O; OC(=O )C=CC(=O)NNC(=O)c1cccnc1; c1cc(cnc1)C(=O )NNC(=O)C=CC(=O)O; OC(=O)\C=C\C(=O)NNC(= O)c1cccnc1; O=C(NNC(=O)\C=C\C(=O)O)c1ccc nc1 |
(E)-4-(2-Nicotinoylhydrazinyl)-4-oxobut-2-enoic acid |
| 22248 | DGS DB01981 ZINC000005851134 |
22 | C6 H10 O8 S | InChI=1S/C6H10O8S/c7-3-2- 1-12-4(3)5(6(8)13-2)14-15 (9,10)11/h2-8H,1H2,(H,9,1 0,11)/t2-,3+,4+,5-,6+/m1/ s1; BBGPRYFPTZDJIZ-PHYPRBDBSA-N |
C1[C@@H]2[C@@H]([C@H](O1)[C@H]([C@H](O2) O)OS(=O)(=O)O)O; O[CH]1O[CH]2CO[CH]([CH] 2O)[CH]1O[S](O)(=O)=O; O=S(=O)(O)OC1C2OC C(OC1O)C2O; C1C2C(C(O1)C(C(O2)O)OS(=O)(= O)O)O; O[C@H]1O[C@@H]2CO[C@@H]([C@H]2O)[ C@H]1O[S](O)(=O)=O |
3,6-anhydro-2-O-sulfo-alpha-D-galactopyranose; 3,6-ANHYDRO-D-GALACTOSE-2-SULFATE; 3,6-anhydro-2-O-sulfo-alpha-D-galactose; 3,6-anhydro-2-O-sulfo-D-galactose; 3,6-anhydro-2-O-sulfo-galactose |
| 22249 | DGT CHEMBL477486 DB02181 ZINC000008215755 |
706 | C10 H16 N5 O13 P3 | InChI=1S/C10H16N5O13P3/c1 1-10-13-8-7(9(17)14-10)12 -3-15(8)6-1-4(16)5(26-6)2 -25-30(21,22)28-31(23,24) 27-29(18,19)20/h3-6,16H,1 -2H2,(H,21,22)(H,23,24)(H 2,18,19,20)(H3,11,13,14,1 7)/t4-,5+,6+/m0/s1; HAAZLUGHYHWQIW-KVQBGUIXSA-N |
c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP (=O)(O)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(= O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P]( O)(=O)O[P](O)(O)=O)O3; NC1=Nc2n(cnc2C(=O )N1)[C@H]3C[C@H](O)[C@@H](CO[P@](O)(=O)O [P@](O)(=O)O[P](O)(O)=O)O3; O=P(O)(O)OP( =O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1= O)CC3O; c1nc2c(n1[C@H]3C[C@@H]([C@H](O3) CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O) N=C(NC2=O)N |
2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE |
| 22250 | DGU ZINC000100029328 |
3 | C6 H10 O7 | InChI=1S/C6H10O7/c7-1-2(8 )3(9)4(10)5(11)6(12)13/h1 -5,8-11H,(H,12,13)/t2-,3+ ,4+,5-/m0/s1; IAJILQKETJEXLJ-RSJOWCBRSA-N |
C(=O)C(C(C(C(C(=O)O)O)O)O)O; O[CH](C=O)[ CH](O)[CH](O)[CH](O)C(O)=O; O[C@@H](C=O) [C@@H](O)[C@@H](O)[C@H](O)C(O)=O; C(=O)[ C@@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O)O; O=C(O)C(O)C(O)C(O)C(O)C=O |
D-galacturonic acid; D-Galacturonate |
| 22251 | DGV CHEMBL1783826 ZINC000071294412 |
2 | C26 H33 Cl2 N3 O | InChI=1S/C26H33Cl2N3O/c27 -22-9-4-10-23(28)25(22)21 -12-17-30(18-13-21)15-6-1 4-29-26(32)24-11-5-16-31( 24)19-20-7-2-1-3-8-20/h1- 4,7-10,21,24H,5-6,11-19H2 ,(H,29,32)/t24-/m1/s1; UWHDLFOAIARROU-XMMPIXPASA-N |
Clc1cccc(Cl)c1[CH]2CCN(CCCNC(=O)[CH]3CCC N3Cc4ccccc4)CC2; Clc1cccc(Cl)c1C2CCN(CC2 )CCCNC(=O)C3CCCN3Cc4ccccc4; Clc1cccc(Cl) c1[C@@H]2CCN(CCCNC(=O)[C@H]3CCCN3Cc4cccc c4)CC2; c1ccc(cc1)CN2CCCC2C(=O)NCCCN3CCC (CC3)c4c(cccc4Cl)Cl; c1ccc(cc1)CN2CCC[C@ @H]2C(=O)NCCCN3CCC(CC3)c4c(cccc4Cl)Cl |
1-benzyl-N-{3-[4-(2,6-dichlorophenyl)piperidin-1-yl]propyl}-D-prolinamide |
| 22252 | DGW CHEMBL559569 ZINC000003964905 |
2 | C24 H29 Cl2 N O | InChI=1S/C24H29Cl2NO/c1-1 6-4-2-5-20-19(16)9-8-17(1 4-23(20)28)15-27-12-10-18 (11-13-27)24-21(25)6-3-7- 22(24)26/h2-7,17-18,23,28 H,8-15H2,1H3/t17-,23-/m0/ s1; OHRDCQFCAWLDBP-SBUREZEXSA-N |
Cc1cccc2[C@@H](O)C[C@H](CCc12)CN3CC[C@@H ](CC3)c4c(Cl)cccc4Cl; Cc1cccc2c1CC[C@@H] (C[C@@H]2O)CN3CCC(CC3)c4c(cccc4Cl)Cl; Cc 1cccc2[CH](O)C[CH](CCc12)CN3CC[CH](CC3)c 4c(Cl)cccc4Cl; Clc1cccc(Cl)c1C2CCN(CC2)C C4CC(O)c3cccc(c3CC4)C; Cc1cccc2c1CCC(CC2 O)CN3CCC(CC3)c4c(cccc4Cl)Cl |
(5S,7S)-7-{[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl}-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol |
| 22253 | DGX CHEMBL1751 DB00390 ZINC000242548690 |
9 | C41 H64 O14 | InChI=1S/C41H64O14/c1-19- 36(47)28(42)15-34(50-19)5 4-38-21(3)52-35(17-30(38) 44)55-37-20(2)51-33(16-29 (37)43)53-24-8-10-39(4)23 (13-24)6-7-26-27(39)14-31 (45)40(5)25(9-11-41(26,40 )48)22-12-32(46)49-18-22/ h12,19-21,23-31,33-38,42- 45,47-48H,6-11,13-18H2,1- 5H3/t19-,20-,21-,23-,24+, 25-,26-,27+,28+,29+,30+,3 1-,33+,34+,35+,36-,37-,38 -,39+,40+,41+/m1/s1; LTMHDMANZUZIPE-PUGKRICDSA-N |
O=C1OCC(=C1)C2CCC8(O)C2(C)C(O)CC7C8CCC6C C(OC5OC(C(OC4OC(C(OC3OC(C)C(O)C(O)C3)C(O )C4)C)C(O)C5)C)CCC67C; C[CH]1O[CH](C[CH] (O)[CH]1O)O[CH]2[CH](O)C[CH](O[CH]2C)O[C H]3[CH](O)C[CH](O[CH]3C)O[CH]4CC[C]5(C)[ CH](CC[CH]6[CH]5C[CH](O)[C]7(C)[CH](CC[C ]67O)C8=CC(=O)OC8)C4; C[C@H]1O[C@H](C[C@ H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@@H](O[ C@@H]2C)O[C@H]3[C@@H](O)C[C@@H](O[C@@H]3 C)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H ]5C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=C C(=O)OC8)C4; CC1C(C(CC(O1)OC2C(OC(CC2O)O C3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6( CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O; C[C@@H ]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O [C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C @@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H] 6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8= CC(=O)OC8)O)C)O)C)C)C)O)O |
DIGOXIN |
| 22254 | DGY ZINC000000895140 |
8 | C3 H6 O4 | InChI=1S/C3H6O4/c4-1-2(5) 3(6)7/h2,4-5H,1H2,(H,6,7) /t2-/m1/s1; RBNPOMFGQQGHHO-UWTATZPHSA-N |
O=C(O)C(O)CO; C(C(C(=O)O)O)O; OC[CH](O)C (O)=O; C([C@H](C(=O)O)O)O; OC[C@@H](O)C( O)=O |
(2R)-2,3-DIHYDROXYPROPANOIC ACID |
| 22255 | DGZ | 15 | C57 H67 N7 O10 | InChI=1S/C57H67N7O10/c1-2 -3-6-22-50(65)60-29-14-13 -21-47(54(59)69)63-56(71) 49(36-40-23-27-44(28-24-4 0)52(67)43-18-9-5-10-19-4 3)62-51(66)38-74-33-32-73 -31-30-61-55(70)48(37-41- 25-26-42-17-11-12-20-45(4 2)34-41)64-57(72)53(68)46 (58)35-39-15-7-4-8-16-39/ h1,4-5,7-12,15-20,23-28,3 4,46-49,53,68H,3,6,13-14, 21-22,29-33,35-38,58H2,(H 2,59,69)(H,60,65)(H,61,70 )(H,62,66)(H,63,71)(H,64, 72)/t46-,47+,48+,49+,53+/ m1/s1; DTRONJOHRJXFLK-VGMISYGZSA-N |
C#CCCCC(=O)NCCCC[C@@H](C(=O)N)NC(=O)[C@H ](Cc1ccc(cc1)C(=O)c2ccccc2)NC(=O)COCCOCC NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H]( [C@@H](Cc5ccccc5)N)O; C#CCCCC(=O)NCCCCC( C(=O)N)NC(=O)C(Cc1ccc(cc1)C(=O)c2ccccc2) NC(=O)COCCOCCNC(=O)C(Cc3ccc4ccccc4c3)NC( =O)C(C(Cc5ccccc5)N)O; N[CH](Cc1ccccc1)[C H](O)C(=O)N[CH](Cc2ccc3ccccc3c2)C(=O)NCC OCCOCC(=O)N[CH](Cc4ccc(cc4)C(=O)c5ccccc5 )C(=O)N[CH](CCCCNC(=O)CCCC#C)C(N)=O; N[C @H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](Cc2cc c3ccccc3c2)C(=O)NCCOCCOCC(=O)N[C@@H](Cc4 ccc(cc4)C(=O)c5ccccc5)C(=O)N[C@@H](CCCCN C(=O)CCCC#C)C(N)=O; O=C(N)C(NC(=O)C(NC(= O)COCCOCCNC(=O)C(NC(=O)C(O)C(N)Cc1ccccc1 )Cc3cc2ccccc2cc3)Cc4ccc(cc4)C(=O)c5ccccc 5)CCCCNC(=O)CCCC#C |
N-((2R,3S,6S,18S,21S)-2-amino-18-(4-benzoylbenzyl)-21-carbamoyl-3-hydroxy-6-(naphthalen-2-ylmethyl)-4,7,16,19-tetraoxo-1-phenyl-11,14-dioxa-5,8,17,20-tetraazapentacosan-25-yl)hex-5-ynamide |
| 22256 | DH1 CHEMBL37520 ZINC000024799342 |
5 | C17 H22 N4 O4 | InChI=1S/C17H22N4O4/c1-24 -14-6-5-13(25-7-3-2-4-15( 22)23)9-11(14)8-12-10-20- 17(19)21-16(12)18/h5-6,9- 10H,2-4,7-8H2,1H3,(H,22,2 3)(H4,18,19,20,21); ALDCXILJAYAUTH-UHFFFAOYSA-N |
COc1ccc(OCCCCC(O)=O)cc1Cc2cnc(N)nc2N; CO c1ccc(cc1Cc2cnc(nc2N)N)OCCCCC(=O)O; O=C( O)CCCCOc1cc(c(OC)cc1)Cc2cnc(nc2N)N |
2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PYRIMIDINE |
| 22257 | DH2 CHEMBL209462 ZINC000000105082 |
2 | C15 H12 O7 | InChI=1S/C15H12O7/c16-7-4 -10(19)12-11(5-7)22-15(14 (21)13(12)20)6-1-2-8(17)9 (18)3-6/h1-5,14-19,21H/t1 4-,15+/m1/s1; CXQWRCVTCMQVQX-CABCVRRESA-N |
O[CH]1[CH](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c (O)c3; O=C2c3c(OC(c1ccc(O)c(O)c1)C2O)cc( O)cc3O; c1cc(c(cc1[C@H]2[C@@H](C(=O)c3c( cc(cc3O2)O)O)O)O)O; c1cc(c(cc1C2C(C(=O)c 3c(cc(cc3O2)O)O)O)O)O; O[C@H]1[C@@H](Oc2 cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3 |
(2S,3S)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE; (2S,3S)-TRANS-DIHYDROQUERCETIN |
| 22258 | DH3 CHEMBL300419 ZINC000013646361 |
2 | C19 H22 N4 O4 | InChI=1S/C19H22N4O4/c1-26 -15-10-12(9-14-11-22-19(2 1)23-18(14)20)8-13(17(15) 27-2)6-4-3-5-7-16(24)25/h 8,10-11H,3,5,7,9H2,1-2H3, (H,24,25)(H4,20,21,22,23); JAGSWKLZBKKKJP-UHFFFAOYSA-N |
COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(O)=O)c1O C; COc1cc(cc(c1OC)C#CCCCC(=O)O)Cc2cnc(nc 2N)N; O=C(O)CCCC#Cc1cc(cc(OC)c1OC)Cc2cnc (nc2N)N |
2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1-PENTYNYL)]BENZYL PYRIMIDINE |
| 22259 | DH4 | 3 | C15 H25 N3 O3 S | InChI=1S/C15H25N3O3S/c1-1 5(2)12(14(20)21)17-13(22- 15)11(9-19)16-10-18-7-5-3 -4-6-8-18/h9-13,17H,3-8H2 ,1-2H3,(H,20,21)/b16-10+/ t11-,12?,13?/m1/s1; GIESTXBEHWEDNC-XRSRENSCSA-N |
CC1(C(NC(S1)[C@H](C=O)/N=C/N2CCCCCC2)C(= O)O)C; CC1(C)SC(NC1C(O)=O)[CH](C=O)N=CN2 CCCCCC2; CC1(C(NC(S1)C(C=O)N=CN2CCCCCC2) C(=O)O)C; O=C(O)C1NC(SC1(C)C)C(/N=C/N2CC CCCC2)C=O; CC1(C)SC(NC1C(O)=O)[C@@H](C=O )N=CN2CCCCCC2 |
2-[(1R)-1-{[(E)-azepan-1-ylmethylidene]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid; Mecillinam, bound form |
| 22260 | DH5 ZINC000584905529 |
4 | C19 H19 Br N4 O4 S | InChI=1S/C19H19BrN4O4S/c1 -12-10-13(8-9-15(12)20)11 -24-17(21)16(18(25)22-19( 24)26)23(2)29(27,28)14-6- 4-3-5-7-14/h3-10H,11,21H2 ,1-2H3,(H,22,25,26); LSIKVMZORUTPRB-UHFFFAOYSA-N |
Cc1cc(ccc1Br)CN2C(=C(C(=O)NC2=O)N(C)S(=O )(=O)c3ccccc3)N; CN(C1=C(N)N(Cc2ccc(Br)c (C)c2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3 |
N-(6-amino-1-(4-bromo-3-methylbenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbenzenesulfonamide |
| 22261 | DH6 CHEMBL5280551 ZINC000001665286 |
2 | C9 H9 N O | InChI=1S/C9H9NO/c10-9(11) 7-6-8-4-2-1-3-5-8/h1-7H,( H2,10,11)/b7-6+; APEJMQOBVMLION-VOTSOKGWSA-N |
c1ccc(cc1)/C=C/C(=O)N; NC(=O)C=Cc1ccccc1 ; c1ccc(cc1)C=CC(=O)N; NC(=O)\C=C\c1cccc c1 |
CINNAMIDE |
| 22262 | DH7 ZINC000058632202 |
1 | C30 H46 | InChI=1S/C30H46/c1-25(2)1 5-11-19-29(7)23-13-21-27( 5)17-9-10-18-28(6)22-14-2 4-30(8)20-12-16-26(3)4/h9 -10,15-16,23-24H,11-14,19 -22H2,1-8H3/b29-23+,30-24 +; PALVLARMLPXARO-HCTXVGCHSA-N |
CC(=CCC/C(=C/CCC(=C=CC=C=C(CC/C=C(/CCC=C (C)C)\C)C)C)/C)C; CC(=CCCC(=CCCC(=C=CC=C =C(C)CCC=C(C)CCC=C(C)C)C)C)C; CC(C)=CCCC (C)=CCC[C](C)=[C]=[CH][CH]=[C]=[C](C)CCC =C(C)CCC=C(C)C; CC(C)=CCCC(/C)=C/CC[C](C )=[C@@]=[CH][CH]=[C@]=[C](C)CC\C=C(/C)CC C=C(C)C; C(=C(\C)CC\C=C(/C)CC\C=C(/C)C)= C\C=C=C(/C)CC/C=C(\C)CC\C=C(/C)C |
(6E,10R,13S,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,11,13,14,18,22-octaene; dehydrosqualene |
| 22263 | DH8 ZINC000098208799 |
2 | C27 H34 N2 O8 | InChI=1S/C27H34N2O8/c1-3- 12-13-8-16-23-27(14-6-4-5 -7-15(14)28-23)9-17(19(13 )24(27)35-11(2)31)29(16)2 5(12)37-26-22(34)21(33)20 (32)18(10-30)36-26/h3-7,1 3,16-26,28,30,32-34H,8-10 H2,1-2H3/b12-3+/t13-,16-, 17-,18+,19-,20+,21-,22+,2 3+,24+,25+,26-,27+/m0/s1; XIMVERLQIHPDQE-LIEAMVCMSA-N |
CC=C1C2CC3C4C5(CC(C2C5OC(=O)C)N3C1OC6C(C (C(C(O6)CO)O)O)O)c7ccccc7N4; CC=C1[CH]2C [CH]3[CH]4Nc5ccccc5[C]46C[CH]([CH]2[CH]6 OC(C)=O)[N]3[CH]1O[CH]7O[CH](CO)[CH](O)[ CH](O)[CH]7O; C\C=C1/[C@@H]2C[C@H]3[C@H] 4Nc5ccccc5[C@]46C[C@@H]([C@H]2[C@H]6OC(C )=O)[N@@]3[C@@H]1O[C@@H]7O[C@H](CO)[C@@H ](O)[C@H](O)[C@H]7O; O=C(OC6C7C5C(=C/C)\ C(OC1OC(C(O)C(O)C1O)CO)N4C7CC63c2ccccc2N C3C4C5)C; C/C=C/1\[C@@H]2C[C@H]3[C@@H]4[ C@@]5(C[C@@H]([C@H]2[C@H]5OC(=O)C)[N@]3[ C@@H]1O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O 6)CO)O)O)O)c7ccccc7N4 |
(2beta,7beta,16S,17R,19E,21beta)-21-(beta-D-glucopyranosyloxy)-2,7-dihydro-7,17-cyclosarpagan-17-yl acetate |
| 22264 | DH9 ZINC000016052407 |
5 | C29 H55 N O6 | InChI=1S/C29H55NO6/c1-5-7 -9-11-12-13-14-15-16-18-2 4(36-29(35)26(30-22-31)20 -23(3)4)21-27(32)25(28(33 )34)19-17-10-8-6-2/h22-27 ,32H,5-21H2,1-4H3,(H,30,3 1)(H,33,34)/t24-,25-,26-, 27-/m0/s1; FKUNIADJSAJLGB-FWEHEUNISA-N |
O=C(OC(CC(O)C(C(=O)O)CCCCCC)CCCCCCCCCCC) C(NC=O)CC(C)C; CCCCCCCCCCC[C@@H](C[C@H]( O)[C@H](CCCCCC)C(O)=O)OC(=O)[C@H](CC(C)C )NC=O; CCCCCCCCCCC[C@@H](C[C@@H]([C@H](C CCCCC)C(=O)O)O)OC(=O)[C@H](CC(C)C)NC=O; CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)O)O)OC(=O) C(CC(C)C)NC=O; CCCCCCCCCCC[CH](C[CH](O)[ CH](CCCCCC)C(O)=O)OC(=O)[CH](CC(C)C)NC=O |
(2S,3S,5S)-5-[(N-FORMYL-L-LEUCYL)OXY]-2-HEXYL-3-HYDROXYHEXADECANOIC ACID |
| 22265 | DHA DB02688 |
5 | C3 H5 N O2 | InChI=1S/C3H5NO2/c1-2(4)3 (5)6/h1,4H2,(H,5,6); UQBOJOOOTLPNST-UHFFFAOYSA-N |
O=C(O)C(=C)\N; NC(=C)C(O)=O; C=C(C(=O)O) N |
2-AMINO-ACRYLIC ACID; 2,3-DIDEHYDROALANINE |
| 22266 | DHB CHEMBL37537 DB03946 ZINC000000013246 |
4 | C7 H6 O4 | InChI=1S/C7H6O4/c8-5-2-1- 4(7(10)11)3-6(5)9/h1-3,8- 9H,(H,10,11); YQUVCSBJEUQKSH-UHFFFAOYSA-N |
OC(=O)c1ccc(O)c(O)c1; O=C(O)c1cc(O)c(O)c c1; c1cc(c(cc1C(=O)O)O)O |
3,4-DIHYDROXYBENZOIC ACID |
| 22267 | DHC CHEMBL145 DB01880 ZINC000000058172 |
44 | C9 H8 O4 | InChI=1S/C9H8O4/c10-7-3-1 -6(5-8(7)11)2-4-9(12)13/h 1-5,10-11H,(H,12,13)/b4-2 +; QAIPRVGONGVQAS-DUXPYHPUSA-N |
c1cc(c(cc1C=CC(=O)O)O)O; O=C(O)\C=C\c1cc (O)c(O)cc1; OC(=O)C=Cc1ccc(O)c(O)c1; c1c c(c(cc1\C=C\C(=O)O)O)O; OC(=O)\C=C\c1ccc (O)c(O)c1 |
CAFFEIC ACID; 3,4-DIHYDROXYCINNAMIC ACID |
| 22268 | DHD | 1 | C5 H4 O6 | InChI=1S/C5H4O6/c6-2(4(8) 9)1-3(7)5(10)11/h1H2,(H,8 ,9)(H,10,11); TVKBBTQJNQDZRU-UHFFFAOYSA-N |
C(C(=O)C(=O)O)C(=O)C(=O)O; O=C(C(=O)O)CC (=O)C(=O)O; OC(=O)C(=O)CC(=O)C(O)=O |
2,4-DIOXO-PENTANEDIOIC ACID |
| 22269 | DHE | 56 | C34 H32 Fe N4 O10 | InChI=1S/C34H34N4O10.Fe/c 1-15-17(5-7-27(39)40)21-1 0-22-18(6-8-28(41)42)16(2 )20(36-22)11-25-33(3,13-2 9(43)44)32(48)24(38-25)12 -26-34(4,14-30(45)46)31(4 7)23(37-26)9-19(15)35-21; /h9-12H,5-8,13-14H2,1-4H3 ,(H6,35,36,37,38,39,40,41 ,42,43,44,45,46,47,48);/q ;+2/p-2/t33-,34-;/m1./s1; XLQCGNUTSJTZNF-YDXXJHAFSA-L |
Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=CC6=[N]7 [Fe]3(N45)[N]8=C(C=C7C(C6=O)(C)CC(=O)O)C (=O)C(C8=C2)(C)CC(=O)O)C)CCC(=O)O; Cc1c2 n3c(c1CCC(=O)O)C=C4C(=C(C5=CC6=[N]7[Fe]3 (N45)[N]8=C(C=C7[C@@](C6=O)(C)CC(=O)O)C( =O)[C@](C8=C2)(C)CC(=O)O)C)CCC(=O)O; CC1 =C(CCC(O)=O)C2=Cc3n4[Fe][N@]2C1=CC5=NC(= CC6=NC(=Cc4c(C)c3CCC(O)=O)[C@@](C)(CC(O) =O)C6=O)[C@@](C)(CC(O)=O)C5=O; CC1=C(CCC (O)=O)C2=Cc3n4[Fe][N]2C1=CC5=NC(=CC6=NC( =Cc4c(C)c3CCC(O)=O)[C](C)(CC(O)=O)C6=O)[ C](C)(CC(O)=O)C5=O |
HEME D |
| 22270 | DHF CHEMBL46294 DB02015 ZINC000004228265 |
30 | C19 H21 N7 O6 | InChI=1S/C19H21N7O6/c20-1 9-25-15-14(17(30)26-19)23 -11(8-22-15)7-21-10-3-1-9 (2-4-10)16(29)24-12(18(31 )32)5-6-13(27)28/h1-4,12, 21H,5-8H2,(H,24,29)(H,27, 28)(H,31,32)(H4,20,22,25, 26,30)/t12-/m0/s1; OZRNSSUDZOLUSN-LBPRGKRZSA-N |
NC1=NC(=O)C2=C(NCC(=N2)CNc3ccc(cc3)C(=O) N[CH](CCC(O)=O)C(O)=O)N1; O=C(O)C(NC(=O) c1ccc(cc1)NCC2=NC=3C(=O)N=C(NC=3NC2)N)CC C(=O)O; c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O )NCC2=NC3=C(NC2)NC(=NC3=O)N; c1cc(ccc1C( =O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=NC3=C(NC 2)NC(=NC3=O)N; NC1=NC(=O)C2=C(NCC(=N2)CN c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N 1 |
DIHYDROFOLIC ACID |
| 22271 | DHG DB07657 |
2 | C20 H42 N O6 P | InChI=1S/C20H42NO6P/c1-3- 5-7-8-9-10-11-12-13-15-20 (23)21-19(14-6-4-2)18-27- 28(24,25)26-17-16-22/h19, 22H,3-18H2,1-2H3,(H,21,23 )(H,24,25)/t19-/m1/s1; SLLQAGCLXXPCKZ-LJQANCHMSA-N |
CCCCCCCCCCCC(=O)NC(CCCC)COP(=O)(O)OCCO; CCCCCCCCCCCC(=O)N[C@H](CCCC)CO[P@](O)(=O )OCCO; CCCCCCCCCCCC(=O)N[C@H](CCCC)CO[P@ @](=O)(O)OCCO; CCCCCCCCCCCC(=O)N[CH](CCC C)CO[P](O)(=O)OCCO; O=P(OCC(NC(=O)CCCCCC CCCCC)CCCC)(OCCO)O |
PHOSPHONIC ACID 2-DODECANOYLAMINO-HEXYL ESTER PROPYL ESTER |
| 22272 | DHH ZINC000033821269 |
3 | C7 H15 N O4 | InChI=1S/C7H15NO4/c8-5(7( 11)12)3-1-2-4-6(9)10/h5-6 ,9-10H,1-4,8H2,(H,11,12)/ t5-/m0/s1; KSOGSUKZGWOZJN-YFKPBYRVSA-N |
O=C(O)C(N)CCCCC(O)O; C(CCC(O)O)CC(C(=O)O )N; N[CH](CCCCC(O)O)C(O)=O; C(CCC(O)O)C[ C@@H](C(=O)O)N; N[C@@H](CCCCC(O)O)C(O)=O |
(S)-2-AMINO-7,7-DIHYDROXYHEPTANOIC ACID |
| 22273 | DHI | 5 | C6 H10 N3 O2 | InChI=1S/C6H9N3O2/c7-5(6( 10)11)1-4-2-8-3-9-4/h2-3, 5H,1,7H2,(H,8,9)(H,10,11) /p+1/t5-/m1/s1; HNDVDQJCIGZPNO-RXMQYKEDSA-O |
c1c([nH+]c[nH]1)CC(C(=O)O)N; N[CH](Cc1c[ nH]c[nH+]1)C(O)=O; N[C@H](Cc1c[nH]c[nH+] 1)C(O)=O; O=C(O)C(N)Cc1cnc[nH+]1; c1c([n H+]c[nH]1)C[C@H](C(=O)O)N |
D-HISTIDINE |
| 22274 | DHJ | 0 | C7 H11 O7 P | InChI=1S/C7H11O7P/c8-5(3- 7(11)12)4-15(13,14)2-1-6( 9)10/h1-4H2,(H,9,10)(H,11 ,12)(H,13,14); YKFFQOHPUCXFLE-UHFFFAOYSA-N |
C(C[P@](=O)(CC(=O)CC(=O)O)O)C(=O)O; OC(= O)CC[P@](O)(=O)CC(=O)CC(O)=O; C(CP(=O)(C C(=O)CC(=O)O)O)C(=O)O; O=C(O)CCP(=O)(O)C C(=O)CC(=O)O; OC(=O)CC[P](O)(=O)CC(=O)CC (O)=O |
4-(2-CARBOXYETHYL)(HYDROXY)PHOSPHORYL]-3-OXOBUTANOIC ACID; 4-[(2-CARBOXYETHYL)HYDROXYPHOSPHINYL] 3-OXOBUTYRIC ACID |
| 22275 | DHK ZINC000103539000 |
21 | C7 H10 O5 | InChI=1S/C7H10O5/c8-4-1-3 (7(11)12)2-5(9)6(4)10/h1, 3,5-6,8-10H,2H2,(H,11,12) /t3-,5-,6-/m1/s1; YVYKOQWMJZXRRM-UYFOZJQFSA-N |
O[C@@H]1C[C@@H](C=C(O)[C@H]1O)C(O)=O; O[ CH]1C[CH](C=C(O)[CH]1O)C(O)=O; C1[C@@H]( C=C([C@H]([C@@H]1O)O)O)C(=O)O; C1C(C=C(C (C1O)O)O)C(=O)O; O=C(O)C1C=C(O)C(O)C(O)C 1 |
3-DEHYDROSHIKIMATE |
| 22276 | DHL CHEMBL602 DB00847 ZINC000008034121 |
48 | C2 H7 N S | InChI=1S/C2H7NS/c3-1-2-4/ h4H,1-3H2; UFULAYFCSOUIOV-UHFFFAOYSA-N |
SCCN; C(CS)N; NCCS | 2-AMINO-ETHANETHIOL; 2,3-DESHYDROLANTHIONINE |
| 22277 | DHM ZINC000002017308 |
4 | C10 H20 O | InChI=1S/C10H20O/c1-5-9(2 )7-6-8-10(3,4)11/h5,9,11H ,1,6-8H2,2-4H3/t9-/m0/s1; XSNQECSCDATQEL-VIFPVBQESA-N |
C[C@H](CCCC(C)(C)O)C=C; CC(CCCC(C)(C)O)C =C; C[CH](CCCC(C)(C)O)C=C; OC(C)(C)CCCC( \C=C)C |
2,6-DIMETHYL-7-OCTEN-2-OL |
| 22278 | DHN CHEMBL495224 DB03105 |
0 | C5 H11 N O3 | InChI=1/C5H11NO3/c6-4(5(8 )9)2-1-3-7/h4,7H,1-3,6H2, (H,8,9)/t4-/m0/s1/f/h8H; CZWARROQQFCFJB-PLBDYLFSDL |
N[CH](CCCO)C(O)=O; N[C@@H](CCCO)C(O)=O; C(CC(C(=O)O)N)CO; C(C[C@@H](C(=O)O)N)CO; O=C(O)C(N)CCCO |
5-HYDROXY NORVALINE |
| 22279 | DHO CHEMBL406393 DB03619 |
0 | C24 H40 O4 | InChI=1/C24H40O4/c1-14(4- 9-22(27)28)18-7-8-19-17-6 -5-15-12-16(25)10-11-23(1 5,2)20(17)13-21(26)24(18, 19)3/h14-21,25-26H,4-13H2 ,1-3H3,(H,27,28)/t14-,15- ,16-,17+,18-,19+,20+,21+, 23+,24-/m1/s1/f/h27H; KXGVEGMKQFWNSR-WHIRJYKVDZ |
C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C [CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C; C[C @H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H] (C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4) O)C)O)C; CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC 4C3(CCC(C4)O)C)O)C; C[C@H](CCC(O)=O)[C@H ]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@ ]4(C)[C@H]3C[C@H](O)[C@]12C; O=C(O)CCC(C 4CCC3C2C(C1(C)CCC(O)CC1CC2)CC(O)C34C)C |
DEOXYCHOLIC ACID |
| 22280 | DHP DB03064 ZINC000053684140 |
1 | C14 H23 N O3 | InChI=1S/C14H23NO3/c1-2-3 -4-5-6-7-8-9-10-11-12(16) 14(18)15-13(11)17/h2-10H2 ,1H3,(H2,15,16,17,18); LXIDJQZEXUQBGG-UHFFFAOYSA-N |
CCCCCCCCCCC1=C(C(=O)NC1=O)O; CCCCCCCCCCC 1=C(O)C(=O)NC1=O; O=C1C(=C(O)C(=O)N1)CCC CCCCCCC |
3-DECYL-2,5-DIOXO-4-HYDROXY-3-PYRROLINE |
| 22281 | DHQ CHEMBL125200 DB03722 ZINC000003803136 |
1 | C10 H11 N O | InChI=1S/C10H11NO/c1-7-3- 2-4-9-8(7)5-6-11-10(9)12/ h2-4H,5-6H2,1H3,(H,11,12); RLLZPXDJYADIEU-UHFFFAOYSA-N |
Cc1cccc2c1CCNC2=O; O=C2c1cccc(c1CCN2)C; Cc1cccc2C(=O)NCCc12 |
3,4-DIHYDRO-5-METHYL-ISOQUINOLINONE |
| 22282 | DHR DB03430 ZINC000008100932 |
3 | C8 H7 N O2 | InChI=1S/C8H7NO2/c9-5-8(1 1)6-1-3-7(10)4-2-6/h1-4,8 ,10-11H/t8-/m1/s1; HOOOPXDSCKBLFG-MRVPVSSYSA-N |
c1cc(ccc1C(C#N)O)O; O[CH](C#N)c1ccc(O)cc 1; O[C@H](C#N)c1ccc(O)cc1; N#CC(O)c1ccc( O)cc1; c1cc(ccc1[C@@H](C#N)O)O |
(2S)-HYDROXY(4-HYDROXYPHENYL)ETHANENITRILE |
| 22283 | DHS DB03746 |
10 | C7 H10 N O4 | InChI=1S/C7H11NO4/c8-4-1- 3(7(11)12)2-5(9)6(4)10/h1 ,4-6,9-10H,2,8H2,(H,11,12 )/p-1/t4-,5+,6+/m0/s1; WPZSUTUAATWRPU-KVQBGUIXSA-M |
C1C(C(C(C=C1C(=O)[O-])N)O)O; N[C@H]1C=C( C[C@@H](O)[C@@H]1O)C([O-])=O; N[CH]1C=C( C[CH](O)[CH]1O)C([O-])=O; [O-]C(=O)C1=CC (N)C(O)C(O)C1; C1[C@H]([C@@H](C(C=C1C(=O )[O-])N)O)O |
3-AMINO-4,5-DIHYDROXY-CYCLOHEX-1-ENECARBOXYLATE |
| 22284 | DHT CHEMBL27769 DB02901 ZINC000003814360 |
60 | C19 H30 O2 | InChI=1S/C19H30O2/c1-18-9 -7-13(20)11-12(18)3-4-14- 15-5-6-17(21)19(15,2)10-8 -16(14)18/h12,14-17,21H,3 -11H2,1-2H3/t12-,14-,15-, 16-,17-,18-,19-/m0/s1; NVKAWKQGWWIWPM-ABEVXSGRSA-N |
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C @]34C)[C@@H]1CC[C@@H]2O; C[C@]12CCC(=O)C [C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[ C@@H]4O)C; C[C]12CC[CH]3[CH](CC[CH]4CC(= O)CC[C]34C)[CH]1CC[CH]2O; CC12CCC(=O)CC1 CCC3C2CCC4(C3CCC4O)C; O=C2CC1CCC3C(C1(C) CC2)CCC4(C3CCC4O)C |
5-ALPHA-DIHYDROTESTOSTERONE |
| 22285 | DHU | 0 | C9 H15 N2 O9 P | InChI=1/C9H15N2O9P/c12-5- 1-2-11(9(15)10-5)8-7(14)6 (13)4(20-8)3-19-21(16,17) 18/h4,6-8,13-14H,1-3H2,(H ,10,12,15)(H2,16,17,18)/t 4-,6-,7-,8-/m1/s1/f/h10,1 6-17H; NBWDKGJHOHJBRJ-UUVCVCPKDX |
C1CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O )O; C1CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]( [C@H](O2)COP(=O)(O)O)O)O; O[C@H]1[C@@H]( O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2CCC(=O) NC2=O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)( O)=O)N2CCC(=O)NC2=O; O=C1N(CCC(=O)N1)C2O C(C(O)C2O)COP(=O)(O)O |
5,6-DIHYDROURIDINE-5'-PHOSPHATE |
| 22286 | DHV ZINC000001715400 |
0 | C5 H11 N O3 | InChI=1S/C5H11NO3/c1-5(2, 9)3(6)4(7)8/h3,9H,6H2,1-2 H3,(H,7,8)/t3-/m0/s1; LDRFQSZFVGJGGP-VKHMYHEASA-N |
CC(C)(O)[CH](N)C(O)=O; CC(C)(C(C(=O)O)N) O; CC(C)([C@H](C(=O)O)N)O; CC(C)(O)[C@@H ](N)C(O)=O; O=C(O)C(N)C(O)(C)C |
3-hydroxy-D-valine; D-beta-hydroxyvaline |
| 22287 | DHY CHEMBL1284 DB01702 ZINC000000388555 |
32 | C8 H8 O4 | InChI=1S/C8H8O4/c9-6-2-1- 5(3-7(6)10)4-8(11)12/h1-3 ,9-10H,4H2,(H,11,12); CFFZDZCDUFSOFZ-UHFFFAOYSA-N |
c1cc(c(cc1CC(=O)O)O)O; OC(=O)Cc1ccc(O)c( O)c1; O=C(O)Cc1cc(O)c(O)cc1 |
2-(3,4-DIHYDROXYPHENYL)ACETIC ACID |
| 22288 | DHZ CHEMBL1232227 ZINC000033821270 |
1 | C9 H14 N2 O5 | InChI=1S/C9H14N2O5/c12-4- 5-6(13)7(14)8(16-5)11-3-1 -2-10-9(11)15/h1,3,5-8,12 -14H,2,4H2,(H,10,15)/t5-, 6-,7-,8-/m1/s1; NVRAAJMSMZQKRW-WCTZXXKLSA-N |
C1C=CN(C(=O)N1)C2C(C(C(O2)CO)O)O; OC[C@H ]1O[C@H]([C@H](O)[C@@H]1O)N2C=CCNC2=O; C 1C=CN(C(=O)N1)[C@H]2[C@@H]([C@@H]([C@H]( O2)CO)O)O; OC[CH]1O[CH]([CH](O)[CH]1O)N2 C=CCNC2=O; O=C1NCC=CN1C2OC(C(O)C2O)CO |
3,4-DIHYDRO-1H-PYRIMIDIN-2-ONE NUCLEOSIDE |
| 22289 | DI ZINC000013522804 |
1 | C10 H13 N4 O7 P | InChI=1S/C10H13N4O7P/c15- 5-1-7(21-6(5)2-20-22(17,1 8)19)14-4-13-8-9(14)11-3- 12-10(8)16/h3-7,15H,1-2H2 ,(H,11,12,16)(H2,17,18,19 )/t5-,6+,7+/m0/s1; PHNGFPPXDJJADG-RRKCRQDMSA-N |
O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C( =O)NC=Nc23; c1nc2c(n1C3CC(C(O3)COP(=O)(O )O)O)N=CNC2=O; O[C@H]1C[C@@H](O[C@@H]1CO [P](O)(O)=O)n2cnc3C(=O)NC=Nc23; O=C1c2nc n(c2N=CN1)C3OC(C(O)C3)COP(=O)(O)O; c1nc2 c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O )N=CNC2=O |
2'-DEOXYINOSINE-5'-MONOPHOSPHATE |
| 22290 | DI0 CHEMBL1237072 DB00954 ZINC000096095661 |
0 | C42 H78 N2 O14 | InChI=1S/C42H78N2O14/c1-1 5-29-42(10,49)37-24(4)32( 43-30(56-37)21-52-17-16-5 0-13)22(2)19-40(8,48)36(5 8-39-33(45)28(44(11)12)18 -23(3)53-39)25(5)34(26(6) 38(47)55-29)57-31-20-41(9 ,51-14)35(46)27(7)54-31/h 22-37,39,43,45-46,48-49H, 15-21H2,1-14H3/t22-,23-,2 4+,25+,26-,27+,28+,29-,30 -,31+,32+,33-,34+,35+,36- ,37-,39+,40-,41-,42-/m1/s 1; WLOHNSSYAXHWNR-DWIOZXRMSA-N |
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@ @](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@ @H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C )C)[C@](C)(O)C[C@@H](C)[C@@H]4N[C@@H](CO CCOC)O[C@H]([C@H]4C)[C@]1(C)O; CC[C@@H]1 [C@@]([C@H]2[C@H]([C@H]([C@@H](C[C@@]([C @@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H] 3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@ H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)O )C)N[C@H](O2)COCCOC)C)(C)O; CCC1C(C2C(C( C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O) (C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)NC (O2)COCCOC)C)(C)O; CC[CH]1OC(=O)[CH](C)[ CH](O[CH]2C[C](C)(OC)[CH](O)[CH](C)O2)[C H](C)[CH](O[CH]3O[CH](C)C[CH]([CH]3O)N(C )C)[C](C)(O)C[CH](C)[CH]4N[CH](COCCOC)O[ CH]([CH]4C)[C]1(C)O; COC1(C)CC(OC(C1O)C) OC3C(C)C(=O)OC(CC)C(C)(O)C2C(C)C(NC(O2)C OCCOC)C(CC(C(C3C)OC4C(C(CC(O4)C)N(C)C)O) (C)O)C |
Dirithromycin; (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-3-ethyl-2,10-dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethy l-5-oxo-9-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-7 -yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside |
| 22291 | DI1 CHEMBL3421914 ZINC000096174842 |
1 | C30 H31 F3 N4 O3 | InChI=1S/C30H31F3N4O3/c1- 3-36-10-12-37(13-11-36)18 -21-6-5-20(15-25(21)30(31 ,32)33)29(39)34-23-7-4-19 (2)27(17-23)40-24-8-9-26- 22(14-24)16-28(38)35-26/h 4-9,14-15,17H,3,10-13,16, 18H2,1-2H3,(H,34,39)(H,35 ,38); AOZPVMOOEJAZGK-UHFFFAOYSA-N |
CCN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)C(=O)Nc3c cc(C)c(Oc4ccc5NC(=O)Cc5c4)c3; O=C5Nc4c(c c(Oc1c(ccc(c1)NC(=O)c2ccc(c(c2)C(F)(F)F) CN3CCN(CC)CC3)C)cc4)C5; CCN1CCN(CC1)Cc2c cc(cc2C(F)(F)F)C(=O)Nc3ccc(c(c3)Oc4ccc5c (c4)CC(=O)N5)C |
4-[(4-ethylpiperazin-1-yl)methyl]-n-{4-methyl-3-[(2-oxo-2,3-dihydro-1h-indol-5-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide |
| 22292 | DI2 CHEMBL100109 DB07658 ZINC000169748501 |
1 | C21 H33 B N4 O5 | InChI=1S/C21H33BN4O5/c1-1 5(27)24-17(14-16-8-3-2-4- 9-16)21(29)26-13-7-10-18( 26)20(28)25-19(22(30)31)1 1-5-6-12-23/h2-4,8-9,17-1 9,30-31H,5-7,10-14,23H2,1 H3,(H,24,27)(H,25,28)/t17 -,18+,19+/m1/s1; UCQIHCRMWNRFNP-QYZOEREBSA-N |
CC(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(= O)N[CH](CCCCN)B(O)O; B([C@H](CCCCN)NC(=O )[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O )C)(O)O; O=C(NC(B(O)O)CCCCN)C2N(C(=O)C(N C(=O)C)Cc1ccccc1)CCC2; CC(=O)N[C@H](Cc1c cccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN )B(O)O; B(C(CCCCN)NC(=O)C1CCCN1C(=O)C(Cc 2ccccc2)NC(=O)C)(O)O |
AC-(D)PHE-PRO-BOROLYS-OH |
| 22293 | DI3 ZINC000195813491 |
1 | C22 H34 B N5 O5 | InChI=1S/C22H34BN5O5/c1-1 5(29)26-17(14-16-8-3-2-4- 9-16)22(31)28-13-7-10-18( 28)21(30)27-19(23(32)33)1 1-5-6-12-20(24)25/h2-4,8- 9,17-19,32-33H,5-7,10-14H 2,1H3,(H3,24,25)(H,26,29) (H,27,30)/t17-,18+,19+/m1 /s1; HRJAZDKYNLOJRB-QYZOEREBSA-N |
CC(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(= O)N[CH](CCCCC(N)=N)B(O)O; B([C@H](CCCCC( =N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2cc ccc2)NC(=O)C)(O)O; CC(=O)N[C@H](Cc1ccccc 1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCC(N)= N)B(O)O; B(C(CCCCC(=N)N)NC(=O)C1CCCN1C(= O)C(Cc2ccccc2)NC(=O)C)(O)O; O=C(NC(B(O)O )CCCCC(=[N@H])N)C2N(C(=O)C(NC(=O)C)Cc1cc ccc1)CCC2 |
AC-(D)PHE-PRO-BORO-N-BUTYL-AMIDINO-GLYCINE-OH |
| 22294 | DI4 DB07659 ZINC000169748502 |
1 | C22 H35 B N4 O5 | InChI=1S/C22H35BN4O5/c1-1 6(28)25-18(15-17-9-4-2-5- 10-17)22(30)27-14-8-11-19 (27)21(29)26-20(23(31)32) 12-6-3-7-13-24/h2,4-5,9-1 0,18-20,31-32H,3,6-8,11-1 5,24H2,1H3,(H,25,28)(H,26 ,29)/t18-,19+,20+/m1/s1; AILSWIBFGYYZTK-AABGKKOBSA-N |
B(C(CCCCCN)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2 )NC(=O)C)(O)O; CC(=O)N[C@H](Cc1ccccc1)C( =O)N2CCC[C@H]2C(=O)N[C@@H](CCCCCN)B(O)O; O=C(NC(B(O)O)CCCCCN)C2N(C(=O)C(NC(=O)C) Cc1ccccc1)CCC2; B([C@H](CCCCCN)NC(=O)[C@ @H]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)C)( O)O; CC(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH ]2C(=O)N[CH](CCCCCN)B(O)O |
AC-(D)PHE-PRO-BOROHOMOLYS-OH |
| 22295 | DI5 DB07660 ZINC000169748503 |
1 | C20 H31 B N4 O5 | InChI=1S/C20H31BN4O5/c1-1 4(26)23-16(13-15-7-3-2-4- 8-15)20(28)25-12-6-9-17(2 5)19(27)24-18(21(29)30)10 -5-11-22/h2-4,7-8,16-18,2 9-30H,5-6,9-13,22H2,1H3,( H,23,26)(H,24,27)/t16-,17 +,18+/m1/s1; YKWKWNKWBGQECF-SQNIBIBYSA-N |
O=C(NC(B(O)O)CCCN)C2N(C(=O)C(NC(=O)C)Cc1 ccccc1)CCC2; CC(=O)N[CH](Cc1ccccc1)C(=O) N2CCC[CH]2C(=O)N[CH](CCCN)B(O)O; B([C@H] (CCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2c cccc2)NC(=O)C)(O)O; CC(=O)N[C@H](Cc1cccc c1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)B(O )O; B(C(CCCN)NC(=O)C1CCCN1C(=O)C(Cc2cccc c2)NC(=O)C)(O)O |
AC-(D)PHE-PRO-BOROHOMOORNITHINE-OH |
| 22296 | DI6 ZINC000000112609 |
1 | C6 H8 N2 O4 | InChI=1S/C6H8N2O4/c9-4(10 )2-1-3-5(11)8-6(12)7-3/h3 H,1-2H2,(H,9,10)(H2,7,8,1 1,12)/t3-/m0/s1; VWFWNXQAMGDPGG-VKHMYHEASA-N |
OC(=O)CC[CH]1NC(=O)NC1=O; OC(=O)CC[C@@H] 1NC(=O)NC1=O; O=C1NC(C(=O)N1)CCC(=O)O; C (CC(=O)O)[C@H]1C(=O)NC(=O)N1; C(CC(=O)O) C1C(=O)NC(=O)N1 |
3-[(4S)-2,5-DIOXOIMIDAZOLIDIN-4-YL]PROPANOIC ACID |
| 22297 | DI7 CHEMBL180386 ZINC000006069971 |
0 | C11 H15 N O3 | InChI=1S/C11H15NO3/c1-6-3 -8(13)4-7(2)9(6)5-10(12)1 1(14)15/h3-4,10,13H,5,12H 2,1-2H3,(H,14,15)/t10-/m0 /s1; LSNDLIKCFHLFKO-JTQLQIEISA-N |
O=C(O)C(N)Cc1c(cc(O)cc1C)C; Cc1cc(O)cc(C )c1C[CH](N)C(O)=O; Cc1cc(O)cc(C)c1C[C@H] (N)C(O)=O; Cc1cc(cc(c1CC(C(=O)O)N)C)O; C c1cc(cc(c1C[C@@H](C(=O)O)N)C)O |
2,6-dimethyl-L-tyrosine |
| 22298 | DI8 CHEMBL447576 ZINC000003881715 |
0 | C10 H11 N O2 | InChI=1S/C10H11NO2/c12-10 (13)9-5-7-3-1-2-4-8(7)6-1 1-9/h1-4,9,11H,5-6H2,(H,1 2,13)/t9-/m0/s1; BWKMGYQJPOAASG-VIFPVBQESA-N |
OC(=O)[C@@H]1Cc2ccccc2CN1; O=C(O)C2NCc1c cccc1C2; c1ccc2c(c1)CC(NC2)C(=O)O; c1ccc 2c(c1)C[C@H](NC2)C(=O)O; OC(=O)[CH]1Cc2c cccc2CN1 |
(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid |
| 22299 | DI9 ZINC000016052087 |
1 | C10 H20 N O3 P | InChI=1S/C10H20NO3P/c11-1 5(12,13-9-5-1-2-6-9)14-10 -7-3-4-8-10/h9-10H,1-8H2, (H2,11,12); BDYGAPLPLXNVSE-UHFFFAOYSA-N |
C1CCC(C1)OP(=O)(N)OC2CCCC2; N[P](=O)(OC1 CCCC1)OC2CCCC2; O=P(OC1CCCC1)(OC2CCCC2)N |
DICYCLOPENTYL PHOSPHORAMIDATE |
| 22300 | DIA CHEMBL29392 DB04333 ZINC000001677582 |
7 | C8 H20 N2 | InChI=1S/C8H20N2/c9-7-5-3 -1-2-4-6-8-10/h1-10H2; PWGJDPKCLMLPJW-UHFFFAOYSA-N |
C(CCCCN)CCCN; NCCCCCCCCN | OCTANE 1,8-DIAMINE; 1,8-DIAMINOOCTANE; OCTAMETHYLENEDIAMINE; 1,8-OCTANEDIAMINE |
| 22301 | DIB CHEMBL1232234 ZINC000001587811 |
0 | C5 H14 N2 | InChI=1S/C5H14N2/c1-7(2)5 -3-4-6/h3-6H2,1-2H3; IUNMPGNGSSIWFP-UHFFFAOYSA-N |
CN(C)CCCN; NCCCN(C)C | 3-AMINO-(DIMETHYLPROPYLAMINE) |
| 22302 | DIC CHEMBL24983 DB04459 ZINC000000388510 |
1 | C9 H4 Cl2 O2 | InChI=1S/C9H4Cl2O2/c10-7- 5-3-1-2-4-6(5)9(12)13-8(7 )11/h1-4H; SUGXUUGGLDCZKB-UHFFFAOYSA-N |
ClC=1OC(=O)c2ccccc2C=1Cl; ClC1=C(Cl)c2cc ccc2C(=O)O1; c1ccc2c(c1)C(=C(OC2=O)Cl)Cl |
3,4-DICHLOROISOCOUMARIN |
| 22303 | DID CHEMBL25105 DB03808 ZINC000001705403 |
1 | C20 H26 N4 O2 | InChI=1S/C20H26N4O2/c21-1 9(22)15-5-9-17(10-6-15)25 -13-3-1-2-4-14-26-18-11-7 -16(8-12-18)20(23)24/h5-1 2H,1-4,13-14H2,(H3,21,22) (H3,23,24); OQLKNTOKMBVBKV-UHFFFAOYSA-N |
c1cc(ccc1C(=N)N)OCCCCCCOc2ccc(cc2)C(=N)N ; NC(=N)c1ccc(OCCCCCCOc2ccc(cc2)C(N)=N)c c1; O(c1ccc(cc1)C(=[N@H])N)CCCCCCOc2ccc( C(=[N@H])N)cc2 |
4,4'[1,6-HEXANEDIYLBIS(OXY)]BISBENZENECARBOXIMIDAMIDE |
| 22304 | DIE CHEMBL30014 ZINC000002004532 |
2 | C10 H14 O | InChI=1S/C10H14O/c1-3-8-6 -5-7-9(4-2)10(8)11/h5-7,1 1H,3-4H2,1-2H3; METWAQRCMRWDAW-UHFFFAOYSA-N |
CCc1cccc(CC)c1O; Oc1c(cccc1CC)CC; CCc1cc cc(c1O)CC |
2,6-diethylphenol |
| 22305 | DIF CHEMBL139 DB00586 ZINC000000001281 |
53 | C14 H11 Cl2 N O2 | InChI=1S/C14H11Cl2NO2/c15 -10-5-3-6-11(16)14(10)17- 12-7-2-1-4-9(12)8-13(18)1 9/h1-7,17H,8H2,(H,18,19); DCOPUUMXTXDBNB-UHFFFAOYSA-N |
c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl; OC(= O)Cc1ccccc1Nc2c(Cl)cccc2Cl; Clc2cccc(Cl) c2Nc1ccccc1CC(=O)O |
2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID; DICLOFENAC |
| 22306 | DIG CHEMBL259905 ZINC000003870709 |
2 | C6 H13 N O4 | InChI=1S/C6H13NO4/c8-1-3- 5(10)6(11)4(2-9)7-3/h3-11 H,1-2H2/t3-,4+,5-,6-/m1/s 1; PFYHYHZGDNWFIF-JGWLITMVSA-N |
C(C1C(C(C(N1)CO)O)O)O; C([C@H]1[C@H]([C@ @H]([C@H](N1)CO)O)O)O; OC[C@@H]1N[C@H](C O)[C@@H](O)[C@@H]1O; OC[CH]1N[CH](CO)[CH ](O)[CH]1O; OC1C(NC(CO)C1O)CO |
2,5-DIDEOXY-2,5-IMINO-D-GLUCITOL |
| 22307 | DIH | 43 | C12 H17 N4 O3 | InChI=1S/C12H16N4O3/c17-5 -8-3-16(4-9(8)18)2-7-1-13 -11-10(7)14-6-15-12(11)19 /h1,6,8-9,13,17-18H,2-5H2 ,(H,14,15,19)/p+1/t8-,9+/ m1/s1; AFNHHLILYQEHKK-BDAKNGLRSA-O |
c1c(c2c([nH]1)C(=O)NC=N2)C[NH+]3CC(C(C3) O)CO; c1c(c2c([nH]1)C(=O)NC=N2)C[NH+]3C[ C@@H]([C@H](C3)O)CO; OC[CH]1C[NH+](C[CH] 1O)Cc2c[nH]c3C(=O)NC=Nc23; OC[C@H]1C[NH+ ](C[C@@H]1O)Cc2c[nH]c3C(=O)NC=Nc23 |
7-[[(3R,4R)-3-(hydroxymethyl)-4-oxidanyl-pyrrolidin-1-ium-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one |
| 22308 | DII CHEMBL1232236 DB02127 ZINC000002039561 |
4 | C7 H17 O3 P | InChI=1S/C7H17O3P/c1-6(2) 9-11(5,8)10-7(3)4/h6-7H,1 -5H3; WOAFDHWYKSOANX-UHFFFAOYSA-N |
CC(C)OP(=O)(C)OC(C)C; CC(C)O[P](C)(=O)OC (C)C; O=P(OC(C)C)(OC(C)C)C |
METHYLPHOSPHONIC ACID DIISOPROPYL ESTER |
| 22309 | DIJ ZINC000019682858 |
6 | C9 H9 Br O | InChI=1S/C9H9BrO/c10-9-5- 3-8(4-6-9)2-1-7-11/h3-7H, 1-2H2; RXZJWVPNFPPSEM-UHFFFAOYSA-N |
c1cc(ccc1CCC=O)Br; Brc1ccc(CCC=O)cc1 | 3-(4-bromophenyl)propanal |
| 22310 | DIK ZINC000058638408 |
4 | C18 H23 N O4 | InChI=1S/C18H23NO4/c1-13( 2)12-16(20)11-8-14-6-9-15 (10-7-14)19-17(21)4-3-5-1 8(22)23/h6-7,9-10,12H,3-5 ,8,11H2,1-2H3,(H,19,21)(H ,22,23); SZAPYZUSRJAHQP-UHFFFAOYSA-N |
CC(=CC(=O)CCc1ccc(cc1)NC(=O)CCCC(=O)O)C; CC(C)=CC(=O)CCc1ccc(NC(=O)CCCC(O)=O)cc1 ; O=C(O)CCCC(=O)Nc1ccc(cc1)CCC(=O)\C=C(/ C)C |
5-{[4-(5-methyl-3-oxohex-4-en-1-yl)phenyl]amino}-5-oxopentanoic acid |
| 22311 | DIL ZINC000000388313 |
0 | C6 H13 N O2 | InChI=1S/C6H13NO2/c1-3-4( 2)5(7)6(8)9/h4-5H,3,7H2,1 -2H3,(H,8,9)/t4-,5-/m1/s1; AGPKZVBTJJNPAG-RFZPGFLSSA-N |
CC[C@@H](C)[C@@H](N)C(O)=O; CCC(C)C(C(=O )O)N; CC[CH](C)[CH](N)C(O)=O; O=C(O)C(N) C(C)CC; CC[C@@H](C)[C@H](C(=O)O)N |
D-ISOLEUCINE |
| 22312 | DIM | 0 | C14 H20 N9 O3 | InChI=1S/C14H19N9O3/c1-22 -5-9(18-7-24)19-12(22)14( 26)21-10-6-23(2)11(20-10) 13(25)17-4-3-8(15)16/h5-7 H,3-4H2,1-2H3,(H3,15,16)( H,17,25)(H,18,24)(H,21,26 )/p+1; WISSDOJERIUENW-UHFFFAOYSA-O |
Cn1cc(NC=O)nc1C(=O)Nc2cn(C)c(n2)C(=O)NCC C(N)=[NH2+]; Cn1cc(nc1C(=O)Nc2cn(c(n2)C( =O)NCCC(=[NH2+])N)C)NC=O; O=C(c2nc(NC(=O )c1nc(NC=O)cn1C)cn2C)NCCC(=[NH2+])\N |
DIIMIDAZOLE LEXITROPSIN |
| 22313 | DIN CHEMBL204394 DB07661 ZINC000000388551 |
2 | C10 H8 O2 | InChI=1S/C10H8O2/c11-8-4- 5-9-7(6-8)2-1-3-10(9)12/h 1-6,11-12H; FZZQNEVOYIYFPF-UHFFFAOYSA-N |
c1cc2cc(ccc2c(c1)O)O; Oc1ccc2c(O)cccc2c1 ; Oc1cccc2c1ccc(O)c2 |
1,6-DIHYDROXY NAPHTHALENE |
| 22314 | DIO CHEMBL453716 DB03316 ZINC000001648204 |
0 | C4 H8 O2 | InChI=1S/C4H8O2/c1-2-6-4- 3-5-1/h1-4H2; RYHBNJHYFVUHQT-UHFFFAOYSA-N |
C1COCCO1; O1CCOCC1 | 1,4-DIETHYLENE DIOXIDE |
| 22315 | DIP CHEMBL1232240 ZINC000001693404 |
0 | C10 H23 N | InChI=1S/C10H23N/c1-3-5-7 -9-11-10-8-6-4-2/h11H,3-1 0H2,1-2H3; JACMPVXHEARCBO-UHFFFAOYSA-N |
CCCCCNCCCCC; N(CCCCC)CCCCC | DIPENTYLAMINE |
| 22316 | DIQ ZINC000033821272 |
3 | C11 H19 N O2 | InChI=1S/C11H19NO2/c1-12- 7-9-5-3-2-4-8(9)6-10(12)1 1(13)14/h8-10H,2-7H2,1H3, (H,13,14)/t8-,9+,10-/m0/s 1; YKQLYDHGCIEUMU-AEJSXWLSSA-N |
O=C(O)C2N(CC1CCCCC1C2)C; C[N@@]1C[C@H]2C CCC[C@H]2C[C@H]1C(=O)O; CN1C[C@H]2CCCC[C @H]2C[C@H]1C(O)=O; CN1C[CH]2CCCC[CH]2C[C H]1C(O)=O; CN1CC2CCCCC2CC1C(=O)O |
2-METHYL-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID |
| 22317 | DIR DB02499 |
3 | C4 H10 N4 O3 | InChI=1S/C4H10N4O3/c5-2(3 (9)10)1-7-4(6)8-11/h2,11H ,1,5H2,(H,9,10)(H3,6,7,8) /t2-/m0/s1; RPHCSGPGZUWMRV-REOHCLBHSA-N |
N[CH](CNC(N)=NO)C(O)=O; C([C@@H](C(=O)O) N)N/C(=N/O)/N; N[C@@H](CN\C(N)=N\O)C(O)= O; O=C(O)C(N)CN\C(=N\O)N; C(C(C(=O)O)N)N C(=NO)N |
3-{[(E)-AMINO(HYDROXYIMINO)METHYL]AMINO}ALANINE; DINOR-N(OMEGA)-HYDROXY-L-ARGININE |
| 22318 | DIS CHEMBL1098659 DB09145 |
0 | H2 O | InChI=1/H2O/h1H2; XLYOFNOQVPJJNP-UHFFFAOYAF |
O | DISORDERED SOLVENT |
| 22319 | DISEP | 0 | C3 H9 N O9 P2 | InChI=1S/C3H9NO9P2/c4-2(3 (5)6)1-12-15(10,11)13-14( 7,8)9/h2H,1,4H2,(H,5,6)(H ,10,11)(H2,7,8,9)/t2-/m0/ s1; APDGJFZXPJDQMS-REOHCLBHSA-N |
C(C(C(=O)O)N)OP(=O)(O)OP(=O)(O)O; N[CH]( CO[P](O)(=O)O[P](O)(O)=O)C(O)=O; N[C@@H] (CO[P](O)(=O)O[P](O)(O)=O)C(O)=O |
DIPHOSPHOSERINE; 2-azanyl-3-[oxidanyl(phosphonooxy)phosphoryl]oxy-propanoic acid |
| 22320 | DIT CHEMBL1182165 ZINC000004215707 |
0 | C46 H50 N6 O2 | InChI=1S/C46H48N6O2/c1-53 -35-5-9-41-37(27-35)45-39 -29-51(21-15-33(39)3-7-43 (45)47-41)25-23-49-17-11- 31(12-18-49)32-13-19-50(2 0-14-32)24-26-52-22-16-34 -4-8-44-46(40(34)30-52)38 -28-36(54-2)6-10-42(38)48 -44/h3-10,15-16,21-22,27- 32H,11-14,17-20,23-26H2,1 -2H3/p+2; NHUWXMNVGMRODJ-UHFFFAOYSA-P |
COc1ccc2[nH]c3ccc4cc[n+](CCN5CCC(CC5)C6C CN(CC6)CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc% 10c9c8c7)cc4c3c2c1; COc1ccc2c(c1)c3c([nH ]2)ccc4c3c[n+](cc4)CCN5CCC(CC5)C6CCN(CC6 )CC[n+]7ccc8ccc9c(c8c7)c1cc(ccc1[nH]9)OC ; O(c3cc4c2c1c[n+](ccc1ccc2nc4cc3)CCN%10 CCC(C9CCN(CC[n+]8cc7c6c5cc(OC)ccc5nc6ccc 7cc8)CC9)CC%10)C |
DITERCALINIUM |
| 22321 | DIU CHEMBL1232243 DB04674 ZINC000003860382 |
23 | C7 H4 I2 O3 | InChI=1S/C7H4I2O3/c8-3-1- 4(7(11)12)6(10)5(9)2-3/h1 -2,10H,(H,11,12); DHZVWQPHNWDCFS-UHFFFAOYSA-N |
c1c(cc(c(c1C(=O)O)O)I)I; Ic1cc(C(=O)O)c( O)c(I)c1; OC(=O)c1cc(I)cc(I)c1O |
2-HYDROXY-3,5-DIIODO-BENZOIC ACID; 2-HYDROXY-3,5-DIIODOBENZOIC ACID |
| 22322 | DIV DB04171 ZINC000000901763 |
0 | C5 H11 N O2 | InChI=1S/C5H11NO2/c1-3-5( 2,6)4(7)8/h3,6H2,1-2H3,(H ,7,8)/t5-/m1/s1; GCHPUFAZSONQIV-RXMQYKEDSA-N |
O=C(O)C(N)(C)CC; CCC(C)(C(=O)O)N; CC[C@] (C)(C(=O)O)N; CC[C](C)(N)C(O)=O; CC[C@@] (C)(N)C(O)=O |
D-ISOVALINE |
| 22323 | DIW ZINC000096094840 |
4 | C26 H29 N2 O3 S | InChI=1S/C26H28N2O3S/c1-2 6(2)22-12-5-7-14-24(22)27 (3)25(26)15-8-10-20-16-18 -28(17-9-19-32(29,30)31)2 3-13-6-4-11-21(20)23/h4-8 ,10-16,18H,9,17,19H2,1-3H 3/p+1; NTABMUJQZABQGD-UHFFFAOYSA-O |
CC1(c2ccccc2N(C1=CC=Cc3cc[n+](c4c3cccc4) CCCS(=O)(=O)O)C)C; CN1c2ccccc2C(C)(C)C1= CC=Cc3cc[n+](CCC[S](O)(=O)=O)c4ccccc34; CC\1(c2ccccc2N(/C1=C/C=C/c3cc[n+](c4c3cc cc4)CCCS(=O)(=O)O)C)C; CN\1c2ccccc2C(C)( C)C\1=C\C=C\c3cc[n+](CCC[S](O)(=O)=O)c4c cccc34; O=S(=O)(O)CCC[n+]2c1c(cccc1)c(cc 2)\C=C\C=C4\N(c3ccccc3C4(C)C)C |
1-(3-sulfopropyl)-4-[(1E,3E)-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]quinolinium |
| 22324 | DIX ZINC000008205016 |
0 | C9 H19 N | InChI=1S/C9H19N/c1-10-8-4 -7-9-5-2-3-6-9/h9-10H,2-8 H2,1H3; XQXPWKNEZKBRNQ-UHFFFAOYSA-N |
N(CCCC1CCCC1)C; CNCCCC1CCCC1 | METHYL(CYCLOPENTYL-PROPYL)AMINE |
| 22325 | DIY ZINC000006778683 |
0 | C9 H19 N | InChI=1S/C9H19N/c1-2-3-5- 9-6-4-7-10-8-9/h9-10H,2-8 H2,1H3/t9-/m1/s1; HWWOYRDUDOPLLL-SECBINFHSA-N |
N1CCCC(CCCC)C1; CCCC[C@@H]1CCCNC1; CCCCC 1CCCNC1; CCCC[CH]1CCCNC1 |
5-BUTYLPIPERIDINE |
| 22326 | DIZ CHEMBL361103 |
2 | C23 H15 Cl2 I N2 O4 | InChI=1S/C23H15Cl2IN2O4/c 24-14-5-1-12(2-6-14)19-21 (29)27-18-10-9-16(26)11-1 7(18)22(30)28(19)20(23(31 )32)13-3-7-15(25)8-4-13/h 1-11,19-20H,(H,27,29)(H,3 1,32)/t19-,20-/m0/s1; HQEQUYKKMMKSSX-PMACEKPBSA-N |
c1cc(ccc1C2C(=O)Nc3ccc(cc3C(=O)N2C(c4ccc (cc4)Cl)C(=O)O)I)Cl; c1cc(ccc1[C@H]2C(=O )Nc3ccc(cc3C(=O)N2[C@@H](c4ccc(cc4)Cl)C( =O)O)I)Cl; Clc1ccc(cc1)C(C(=O)O)N3C(=O)c 4cc(I)ccc4NC(=O)C3c2ccc(Cl)cc2; OC(=O)[C H](N1[CH](C(=O)Nc2ccc(I)cc2C1=O)c3ccc(Cl )cc3)c4ccc(Cl)cc4; OC(=O)[C@@H](N1[C@H]( C(=O)Nc2ccc(I)cc2C1=O)c3ccc(Cl)cc3)c4ccc (Cl)cc4 |
(4-CHLOROPHENYL)[3-(4-CHLOROPHENYL)-7-IODO-2,5-DIOXO-1,2,3,5-TETRAHYDRO-4H-1,4-BENZODIAZEPIN-4-YL]ACETIC ACID; DI-CHLORO-BENZO-DIAZEPINE |
| 22327 | DJ0 | 7 | C16 H14 F2 O2 | InChI=1S/C16H14F2O2/c17-1 4-9-13(7-4-8-19)16(15(18) 10-14)20-11-12-5-2-1-3-6- 12/h1-3,5-6,8-10H,4,7,11H 2; SMGWBKIRLMNBMH-UHFFFAOYSA-N |
c1ccc(cc1)COc2c(cc(cc2F)F)CCC=O; Fc1cc(F )c(OCc2ccccc2)c(CCC=O)c1 |
3-[3,5-bis(fluoranyl)-2-phenylmethoxy-phenyl]propanal |
| 22328 | DJ1 | 1 | C30 H41 N5 O3 S | InChI=1S/C30H41N5O3S/c1-3 0(2,3)38-29(37)35-24(15-2 2-18-32-26-13-7-6-12-25(2 2)26)19-39-20-27(34-23-10 -4-5-11-23)28(36)33-17-21 -9-8-14-31-16-21/h6-9,12- 14,16,18,23-24,27,32,34H, 4-5,10-11,15,17,19-20H2,1 -3H3,(H,33,36)(H,35,37)/t 24-,27-/m0/s1; AQDOXNFDADPPBW-IGKIAQTJSA-N |
CC(C)(C)OC(=O)N[C@H](CSC[C@H](NC1CCCC1)C (=O)NCc2cccnc2)Cc3c[nH]c4ccccc34; CC(C)( C)OC(=O)NC(Cc1c[nH]c2c1cccc2)CSCC(C(=O)N Cc3cccnc3)NC4CCCC4; CC(C)(C)OC(=O)N[CH]( CSC[CH](NC1CCCC1)C(=O)NCc2cccnc2)Cc3c[nH ]c4ccccc34; CC(C)(C)OC(=O)N[C@@H](Cc1c[n H]c2c1cccc2)CSC[C@@H](C(=O)NCc3cccnc3)NC 4CCCC4; C4(NC(C(=O)NCc1cccnc1)CSCC(Cc2cn c3c2cccc3)NC(=O)OC(C)(C)C)CCCC4 |
tert-butyl [(2S)-1-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-(1H-indol-3-yl)propan-2-yl]carbamate |
| 22329 | DJ2 | 1 | C10 H14 N6 O4 | InChI=1S/C10H14N6O4/c11-8 -5-9(14-2-13-8)16(3-15-5) 10-7(18)6(17)4(20-10)1-19 -12/h2-4,6-7,10,17-18H,1, 12H2,(H2,11,13,14)/t4-,6- ,7-,10-/m1/s1; NHSVFFNZROZDBB-KQYNXXCUSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CON)O)O)N; NOC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc nc23; NOC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n 2cnc3c(N)ncnc23; c1nc(c2c(n1)n(cn2)[C@H] 3[C@@H]([C@@H]([C@H](O3)CON)O)O)N |
(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-(azanyloxymethyl)oxolane-3,4-diol |
| 22330 | DJ3 CHEMBL69439 ZINC000004095494 |
5 | C20 H30 O3 | InChI=1S/C20H30O3/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 5-18-19(23-18)16-14-17-20 (21)22/h6-7,9-13,15,18-19 H,2-5,8,14,16-17H2,1H3,(H ,21,22)/b7-6-,10-9-,12-11 +,15-13+/t18-,19-/m0/s1; UFPQIRYSPUYQHK-WAQVJNLQSA-N |
CCCCCC=CCC=CC=CC=C[CH]1O[CH]1CCCC(O)=O; CCCCC/C=C\C\C=C/C=C/C=C/[C@@H]1O[C@H]1CC CC(O)=O; CCCCC/C=C\C/C=C\C=C\C=C\[C@H]1[ C@@H](O1)CCCC(=O)O; CCCCCC=CCC=CC=CC=CC1 C(O1)CCCC(=O)O |
5S-5,6-oxido-7,9-trans-11,14-cis-eicosatetraenoic acid |
| 22331 | DJ4 | 2 | C19 H20 F3 N3 O3 | InChI=1S/C19H20F3N3O3/c20 -19(21,22)15-4-1-13(2-5-1 5)10-24-8-7-17(11-24)23-1 6-6-3-14(12-26)18(9-16)25 (27)28/h1-6,9,17,23,26H,7 -8,10-12H2/t17-/m0/s1; BDIGVJQSNTVCKR-KRWDZBQOSA-N |
c1cc(ccc1CN2CC[C@@H](C2)Nc3ccc(c(c3)[N+] (=O)[O-])CO)C(F)(F)F; [O-][N+](=O)c1cc(c cc1CO)NC1CCN(Cc2ccc(cc2)C(F)(F)F)C1; c1c c(ccc1CN2CCC(C2)Nc3ccc(c(c3)[N+](=O)[O-] )CO)C(F)(F)F; OCc1ccc(N[CH]2CCN(C2)Cc3cc c(cc3)C(F)(F)F)cc1[N+]([O-])=O; OCc1ccc( N[C@H]2CCN(C2)Cc3ccc(cc3)C(F)(F)F)cc1[N+ ]([O-])=O |
(2-nitro-4-{[(3S)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol |
| 22332 | DJ5 | 4 | C27 H52 N3 O8 P | InChI=1S/C27H52N3O8P/c1-4 -5-6-7-8-9-10-11-12-13-14 -15-16-17-23(31)28-20-21- 29-24(32)18-19-30-26(34)2 5(33)27(2,3)22-38-39(35,3 6)37/h9-10,25,33H,4-8,11- 22H2,1-3H3,(H,28,31)(H,29 ,32)(H,30,34)(H2,35,36,37 )/b10-9-/t25-/m0/s1; GXMQTIIOLQTNTK-JRUKXMRZSA-N |
CCCCCC/C=C\CCCCCCCC(=O)NCCNC(=O)CCNC(=O) [C@@H](C(C)(C)COP(=O)(O)O)O; CCCCCC\C=C/ CCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C )(C)CO[P](O)(O)=O; CCCCCCC=CCCCCCCCC(=O) NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)( O)=O; O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O )NCCNC(=O)CCCCCCC/C=C\CCCCCC; CCCCCCC=CC CCCCCCC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP (=O)(O)O)O |
N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(2-{[(9Z)-hexadec-9-enoyl]amino}ethyl)-beta-alaninamide |
| 22333 | DJ6 ZINC000003120056 |
1 | C10 H6 Cl2 N2 O S | InChI=1S/C10H6Cl2N2OS/c11 -8-4-7(9(12)16-8)10(15)14 -6-2-1-3-13-5-6/h1-5H,(H, 14,15); XUXVQIKOGRNZPD-UHFFFAOYSA-N |
Clc1sc(Cl)c(c1)C(=O)Nc2cccnc2; c2cc(NC(= O)c1cc(sc1Cl)Cl)cnc2; c1cc(cnc1)NC(=O)c2 cc(sc2Cl)Cl |
2,5-dichloro-N-(pyridin-3-yl)thiophene-3-carboxamide |
| 22334 | DJ8 | 1 | C25 H25 Cl N6 O3 | InChI=1S/C25H25ClN6O3/c1- 16-12-19(26)4-2-18(16)14- 28-25(33)30-21-5-3-17-13- 22(21)35-11-10-34-9-7-27- 23-6-8-32-24(31-23)20(17) 15-29-32/h2-6,8,12-13,15H ,7,9-11,14H2,1H3,(H,27,31 )(H2,28,30,33); SMEVONJPJBGLLE-UHFFFAOYSA-N |
Cc1cc(ccc1CNC(=O)Nc2ccc-3cc2OCCOCCNc4ccn 5c(c3cn5)n4)Cl; Cc1cc(Cl)ccc1CNC(=O)Nc2c cc3cc2OCCOCCNc4ccn5ncc3c5n4 |
1-[(4-chloranyl-2-methyl-phenyl)methyl]-3-(7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-5-yl)urea |
| 22335 | DJ9 CHEMBL3633361 ZINC000473170917 |
2 | C23 H20 N4 O3 | InChI=1S/C23H20N4O3/c1-28 -18-11-15(12-19(29-2)22(1 8)30-3)20-21-16(7-9-25-20 )26-23(27-21)14-5-4-13-6- 8-24-17(13)10-14/h4-12,24 H,1-3H3,(H,26,27); SQSZRGOISCZCTQ-UHFFFAOYSA-N |
COc1cc(cc(c1OC)OC)c2c3c(ccn2)[nH]c(n3)c4 ccc5cc[nH]c5c4; COc1cc(cc(OC)c1OC)c2nccc 3[nH]c(nc23)c4ccc5cc[nH]c5c4; COc1c(OC)c c(cc1OC)c2c3c(ccn2)nc(n3)c4ccc5c(c4)ncc5 |
2-(1H-indol-6-yl)-4-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-c]pyridine |
| 22336 | DJB | 1 | C10 H15 N O8 | InChI=1S/C10H15NO8/c1-3(1 2)11-5-7(18-4(2)13)6(14)8 (9(15)16)19-10(5)17/h5-8, 10,14,17H,1-2H3,(H,11,12) (H,15,16)/t5-,6-,7-,8+,10 +/m1/s1; ZCWUGSBUHDVNCR-BGJNVIQHSA-N |
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1 O)C(=O)O)O)OC(=O)C; CC(=O)N[CH]1[CH](O)O [CH]([CH](O)[CH]1OC(C)=O)C(O)=O; CC(=O)N C1C(C(C(OC1O)C(=O)O)O)OC(=O)C; CC(=O)N[C @H]1[C@@H](O)O[C@@H]([C@H](O)[C@@H]1OC(C )=O)C(O)=O |
3-O-acetyl-2-acetamido-2-deoxy-alpha-D-galactopyranuronic acid; alpha-D-2-N-acetyl-3-O-acetylgalactosaminuronic acid; 3-O-acetyl-2-acetamido-2-deoxy-alpha-D-galacturonic acid; 3-O-acetyl-2-acetamido-2-deoxy-D-galacturonic acid; 3-O-acetyl-2-acetamido-2-deoxy-galacturonic acid |
| 22337 | DJC | 1 | C16 H12 F4 O | InChI=1S/C16H12F4O/c17-13 -7-8-15(16(18,19)20)14(10 -13)12-5-3-11(4-6-12)2-1- 9-21/h3-10H,1-2H2; XUJWNTWFPWMSEV-UHFFFAOYSA-N |
Fc1ccc(c(c1)c2ccc(CCC=O)cc2)C(F)(F)F; c1 cc(ccc1CCC=O)c2cc(ccc2C(F)(F)F)F |
3-[4-[5-fluoranyl-2-(trifluoromethyl)phenyl]phenyl]propanal |
| 22338 | DJD ZINC000219783392 |
0 | C12 H13 N5 O2 | InChI=1S/C12H13N5O2/c1-7- 14-16-11(17-15-7)9-4-2-8( 3-5-9)6-10(13)12(18)19/h2 -5,10H,6,13H2,1H3,(H,18,1 9)/t10-/m0/s1; MLVVYSKCLSLPPD-JTQLQIEISA-N |
Cc1nnc(nn1)c2ccc(C[C@H](N)C(O)=O)cc2; Cc 1nnc(nn1)c2ccc(cc2)C[C@@H](C(=O)O)N; Cc1 nnc(nn1)c2ccc(cc2)CC(C(=O)O)N; NC(Cc1ccc (cc1)c2nnc(C)nn2)C(O)=O; Cc1nnc(nn1)c2cc c(C[CH](N)C(O)=O)cc2 |
4-(6-methyl-1,2,4,5-tetrazin-3-yl)-L-phenylalanine |
| 22339 | DJE ZINC000013550111 |
1 | C8 H13 N O7 | InChI=1S/C8H13NO7/c1-2(10 )9-3-4(11)5(12)6(7(13)14) 16-8(3)15/h3-6,8,11-12,15 H,1H3,(H,9,10)(H,13,14)/t 3-,4-,5-,6+,8+/m1/s1; KSOXQRPSZKLEOR-BFHATVPZSA-N |
CC(=O)NC1C(C(C(OC1O)C(=O)O)O)O; CC(=O)N[ C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)C(=O)O )O)O; CC(=O)N[CH]1[CH](O)O[CH]([CH](O)[C H]1O)C(O)=O; CC(=O)N[C@H]1[C@@H](O)O[C@@ H]([C@H](O)[C@@H]1O)C(O)=O |
2-acetamido-2-deoxy-alpha-D-galactopyranuronic acid; alpha-D-2-N-acetylgalactosaminuronic acid; 2-acetamido-2-deoxy-alpha-D-galacturonic acid; 2-acetamido-2-deoxy-D-galacturonic acid; 2-acetamido-2-deoxy-galacturonic acid |
| 22340 | DJF | 0 | C20 H24 B N5 O10 P | InChI=1S/C20H22BN5O9P/c22 -18-15-19(24-9-23-18)26(1 0-25-15)20-17-16(13(33-20 )8-32-36(28)29)34-21(35-1 7)14-11(7-31-21)3-1-4-12( 14)30-6-2-5-27/h1,3-4,9-1 0,13,16-17,20,27H,2,5-8H2 ,(H2,22,23,24)/q-1/t13-,1 6-,17-,20-,21+/m1/s1; QAJGLUMMRUEBOV-PGBNIQHZSA-N |
[B-]12(c3c(cccc3OCCCO)CO1)OC4C(OC(C4O2)n 5cnc6c5ncnc6N)COP(=O)(O)O; [B-]12(c3c(cc cc3OCCCO)CO1)O[C@@H]4[C@H](O[C@H]([C@@H] 4O2)n5cnc6c5ncnc6N)COP(=O)(O)O; Nc1ncnc2 n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H ]4O[B-]5(OCc6cccc(OCCCO)c56)O[C@@H]34; N c1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O) [CH]4O[B-]5(OCc6cccc(OCCCO)c56)O[CH]34 |
[(1S,5R,6R,8R)-6-(6-aminopurin-9-yl)-2'-(3-oxidanylpropoxy)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl dihydrogen phosphate |
| 22341 | DJH CHEMBL5837617 |
1 | C25 H24 F3 N5 O3 | InChI=1S/C25H24F3N5O3/c1- 15-3-2-4-19-21(15)24(23(3 6)33(19)13-20(34)29-14-25 (26,27)28)7-9-32(10-8-24) 22(35)16-5-6-18-17(11-16) 12-30-31-18/h2-6,11-12H,7 -10,13-14H2,1H3,(H,29,34) (H,30,31); OQTWZMQWXKMALD-UHFFFAOYSA-N |
Cc1cccc2N(CC(=O)NCC(F)(F)F)C(=O)C3(CCN(C C3)C(=O)c4ccc5[nH]ncc5c4)c12; Cc1cccc2c1 C3(CCN(CC3)C(=O)c4ccc5c(c4)cn[nH]5)C(=O) N2CC(=O)NCC(F)(F)F |
2-[1'-(1~{H}-indazol-5-ylcarbonyl)-4-methyl-2-oxidanylidene-spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide |
| 22342 | DJJ | 2 | C10 H17 Cl N3 O12 P3 | InChI=1S/C10H17ClN3O12P3/ c11-9(27(17,18)19)28(20,2 1)26-29(22,23)24-4-6-5(15 )3-8(25-6)14-2-1-7(12)13- 10(14)16/h1-2,5-6,8-9,15H ,3-4H2,(H,20,21)(H,22,23) (H2,12,13,16)(H2,17,18,19 )/t5-,6+,8+,9-/m0/s1; DDLGFLMLTFUPNR-LWIVVEGESA-N |
NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P] (O)(=O)O[P](O)(=O)[CH](Cl)[P](O)(O)=O)O2 ; C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N) COP(=O)(O)OP(=O)([C@H](P(=O)(O)O)Cl)O)O; NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H]( CO[P](O)(=O)O[P](O)(=O)[C@@H](Cl)[P](O)( O)=O)O2; C=1(N)C=CN(C(N=1)=O)C2OC(C(C2)O )COP(=O)(O)OP(O)(C(Cl)P(O)(O)=O)=O; C1C( C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(C( P(=O)(O)O)Cl)O)O |
5'-O-[(R)-{[(R)-[(S)-chloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxycytidine |
| 22343 | DJK CHEMBL285063 DB07662 ZINC000001488208 |
6 | C17 H13 Br N4 O | InChI=1S/C17H13BrN4O/c1-2 -16(23)21-13-6-7-15-14(9- 13)17(20-10-19-15)22-12-5 -3-4-11(18)8-12/h2-10H,1H 2,(H,21,23)(H,19,20,22); HTUBKQUPEREOGA-UHFFFAOYSA-N |
C=CC(=O)Nc1ccc2c(c1)c(ncn2)Nc3cccc(c3)Br ; Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1 ; Brc1cccc(c1)Nc3ncnc2c3cc(cc2)NC(=O)\C= C |
N-[4-(3-BROMO-PHENYLAMINO)-QUINAZOLIN-6-YL]-ACRYLAMIDE |
| 22344 | DJL | 2 | C15 H16 Cl F N O | InChI=1S/C15H15ClFNO/c1-2 -13(18)11-8-9-12(16)15(14 (11)17)19-10-6-4-3-5-7-10 /h3-9,13H,2,18H2,1H3/p+1/ t13-/m1/s1; QGNCSBUPDDCXSH-CYBMUJFWSA-O |
CC[C@@H]([NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F ; CC[CH]([NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F ; Clc2ccc(c(F)c2Oc1ccccc1)C([NH3+])CC; C C[C@H](c1ccc(c(c1F)Oc2ccccc2)Cl)[NH3+]; CCC(c1ccc(c(c1F)Oc2ccccc2)Cl)[NH3+] |
(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propan-1-aminium |
| 22345 | DJM ZINC000011613699 |
12 | C13 H15 N3 O2 S | InChI=1S/C13H15N3O2S/c1-9 -5-10(2)7-11(6-9)16-4-3-1 4-13(16)19-8-12(17)15-18/ h3-7,18H,8H2,1-2H3,(H,15, 17); KKPWLEDZKPGXQJ-UHFFFAOYSA-N |
Cc1cc(cc(c1)C)n2ccnc2SCC(=O)NO; Cc1cc(cc (c1)n2ccnc2SCC(=O)NO)C; Cc1cc(C)cc(c1)n2 ccnc2SCC(=O)NO |
2-{[1-(3,5-dimethylphenyl)-1H-imidazol-2-yl]sulfanyl}-N-hydroxyacetamide |
| 22346 | DJN | 4 | C8 H16 N2 O4 | InChI=1S/C8H16N2O4/c1-4(1 2)10-5-2-9-6(3-11)8(14)7( 5)13/h5-9,11,13-14H,2-3H2 ,1H3,(H,10,12)/t5-,6+,7+, 8-/m0/s1; GBRAQQUMMCVTAV-OSMVPFSASA-N |
CC(=O)N[C@H]1CN[C@@H]([C@@H]([C@@H]1O)O) CO; CC(=O)N[CH]1CN[CH](CO)[CH](O)[CH]1O; CC(=O)NC1CNC(C(C1O)O)CO; CC(=O)N[C@H]1C N[C@H](CO)[C@H](O)[C@@H]1O; O=C(NC1C(O)C (O)C(NC1)CO)C |
N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide; 2-acetamido-1,2-dideoxy-D-galacto-nojirimycin; DGJNAc |
| 22347 | DJO ZINC000000158776 |
2 | C17 H17 N O3 | InChI=1S/C17H17NO3/c19-11 -15-10-14-8-4-5-9-16(14)1 8(15)17(20)21-12-13-6-2-1 -3-7-13/h1-9,15,19H,10-12 H2/t15-/m0/s1; QSMOQTIGILELKY-HNNXBMFYSA-N |
c1ccc(cc1)COC(=O)N2c3ccccc3C[C@H]2CO; OC [CH]1Cc2ccccc2N1C(=O)OCc3ccccc3; c1ccc(c c1)COC(=O)N2c3ccccc3CC2CO; OC[C@@H]1Cc2c cccc2N1C(=O)OCc3ccccc3 |
(phenylmethyl) (2S)-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate; Benzyl 2-(Hydroxymethyl)-1-Indolinecarboxylate |
| 22348 | DJP CHEMBL4303165 ZINC000016697945 |
2 | C4 H3 F N2 O | InChI=1S/C4H3FN2O/c5-3-1- 6-4(8)7-2-3/h1-2H,(H,6,7, 8); HPABFFGQPLJKBP-UHFFFAOYSA-N |
Oc1ncc(F)cn1; c1c(cnc(n1)O)F; c1nc(O)ncc 1F |
5-fluoropyrimidin-2-ol |
| 22349 | DJQ CHEMBL5863610 |
1 | C27 H27 N7 O3 | InChI=1S/C27H27N7O3/c35-2 5(19-8-9-22-20(14-19)15-2 8-30-22)32-12-10-27(11-13 -32)26(36)33(17-34(27)21- 4-2-1-3-5-21)16-23-29-24( 31-37-23)18-6-7-18/h1-5,8 -9,14-15,18H,6-7,10-13,16 -17H2,(H,28,30); SCNJPRUXBGWNTB-UHFFFAOYSA-N |
c1ccc(cc1)N2CN(C(=O)C23CCN(CC3)C(=O)c4cc c5c(c4)cn[nH]5)Cc6nc(no6)C7CC7; O=C(N1CC C2(CC1)N(CN(Cc3onc(n3)C4CC4)C2=O)c5ccccc 5)c6ccc7[nH]ncc7c6 |
3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-(1~{H}-indazol-5-ylcarbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one |
| 22350 | DJR CHEMBL469086 ZINC000003981341 |
10 | C28 H38 N2 O8 S | InChI=1S/C28H38N2O8S/c1-1 9(2)16-30(39(33,34)22-11- 9-21(35-3)10-12-22)17-25( 31)24(15-20-7-5-4-6-8-20) 29-28(32)38-26-18-37-27-2 3(26)13-14-36-27/h4-12,19 ,23-27,31H,13-18H2,1-3H3, (H,29,32)/t23-,24-,25+,26 -,27+/m0/s1; BINXAIIXOUQUKC-UIPNDDLNSA-N |
CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CC O3)O)S(=O)(=O)c4ccc(cc4)OC; CC(C)C[N@@]( C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C @@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)OC; COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H] (O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4 OCC[C@@H]34; O=S(=O)(c1ccc(OC)cc1)N(CC(C )C)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4; COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O )[CH](Cc2ccccc2)NC(=O)O[CH]3CO[CH]4OCC[C H]34 |
(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]CARBAMATE |
| 22351 | DJS CHEMBL4117641 |
2 | C24 H34 N4 O4 S | InChI=1S/C24H34N4O4S/c1-4 -16(2)26-21-14-18(15-22(2 8-21)33(3,31)32)24(30)27- 20(13-17-9-6-5-7-10-17)23 (29)19-11-8-12-25-19/h5-7 ,9-10,14-16,19-20,23,25,2 9H,4,8,11-13H2,1-3H3,(H,2 6,28)(H,27,30)/t16-,19+,2 0-,23+/m0/s1; CNZLAHITQXPOEJ-YLTWVVNKSA-N |
CC[C@H](C)Nc1cc(cc(n1)[S](C)(=O)=O)C(=O) N[C@@H](Cc2ccccc2)[C@H](O)[C@H]3CCCN3; C C[CH](C)Nc1cc(cc(n1)[S](C)(=O)=O)C(=O)N[ CH](Cc2ccccc2)[CH](O)[CH]3CCCN3; CC[C@H] (C)Nc1cc(cc(n1)S(=O)(=O)C)C(=O)N[C@@H](C c2ccccc2)[C@@H]([C@H]3CCCN3)O; c3(S(C)(= O)=O)cc(C(NC(C(C1NCCC1)O)Cc2ccccc2)=O)cc (n3)NC(CC)C; CCC(C)Nc1cc(cc(n1)S(=O)(=O) C)C(=O)NC(Cc2ccccc2)C(C3CCCN3)O |
2-{[(2S)-butan-2-yl]amino}-N-{(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl}-6-(methylsulfonyl)pyridine-4-carboxamide |
| 22352 | DJT | 1 | C25 H25 Cl F N3 O4 S | InChI=1S/C25H25ClFN3O4S/c 26-19-3-1-2-4-21(19)35(33 ,34)18-13-20(22(31)29-24( 15-28)9-10-24)30(14-18)23 (32)25(11-12-25)16-5-7-17 (27)8-6-16/h1-8,15,18,20, 28H,9-14H2,(H,29,31)/b28- 15+/t18-,20+/m1/s1; ZYXXDTSBKAWETF-OIRADOGLSA-N |
Fc1ccc(cc1)C2(CC2)C(=O)N3C[CH](C[CH]3C(= O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl; [H] N=CC1(CC1)NC(=O)C2CC(CN2C(=O)C3(CC3)c4cc c(cc4)F)S(=O)(=O)c5ccccc5Cl; [H]/N=C/C1( CC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C3(CC3)c 4ccc(cc4)F)S(=O)(=O)c5ccccc5Cl; O=S(=O)( c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C (=O)C4(c3ccc(F)cc3)CC4)C5; Fc1ccc(cc1)C2 (CC2)C(=O)N3C[C@@H](C[C@H]3C(=O)NC4(CC4) C=N)[S](=O)(=O)c5ccccc5Cl |
(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(4-fluorophenyl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide |
| 22353 | DJU CHEMBL4451818 ZINC000000057127 |
3 | C18 H20 N2 O | InChI=1S/C18H20N2O/c1-20( 2)12-15-11-19-18-9-8-16(1 0-17(15)18)21-13-14-6-4-3 -5-7-14/h3-11,19H,12-13H2 ,1-2H3; POTVAILTNPOQJH-UHFFFAOYSA-N |
CN(C)Cc1c[nH]c2c1cc(cc2)OCc3ccccc3; CN(C )Cc1c[nH]c2ccc(OCc3ccccc3)cc12 |
N,N-dimethyl-1-(5-phenylmethoxy-1H-indol-3-yl)methanamine; 5-Benzyloxygramine |
| 22354 | DJV CHEMBL4116622 |
2 | C22 H32 F2 N2 O3 | InChI=1S/C22H32F2N2O3/c1- 14(27)26-21(9-16-7-17(23) 10-18(24)8-16)22(28)20-11 -19(12-25-20)29-13-15-5-3 -2-4-6-15/h7-8,10,15,19-2 2,25,28H,2-6,9,11-13H2,1H 3,(H,26,27)/t19-,20-,21+, 22-/m1/s1; MSAOCNJMXAZEEN-YUMYIRISSA-N |
CC(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H]([C@ H]2C[C@H](CN2)OCC3CCCCC3)O; CC(=O)N[CH]( Cc1cc(F)cc(F)c1)[CH](O)[CH]2C[CH](CN2)OC C3CCCCC3; CC(=O)NC(Cc1cc(cc(c1)F)F)C(C2C C(CN2)OCC3CCCCC3)O; CC(=O)N[C@@H](Cc1cc( F)cc(F)c1)[C@H](O)[C@H]2C[C@H](CN2)OCC3C CCCC3; O=C(NC(Cc1cc(cc(c1)F)F)C(O)C2NCC( C2)OCC3CCCCC3)C |
N-[(1R,2S)-1-[(2R,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide |
| 22355 | DJW CHEMBL5896029 |
1 | C27 H27 F3 N6 O4 | InChI=1S/C27H27F3N6O4/c1- 40-21-7-6-19-23(32-21)26( 25(39)36(19)15-22(37)35-1 0-2-3-20(35)27(28,29)30)8 -11-34(12-9-26)24(38)16-4 -5-18-17(13-16)14-31-33-1 8/h4-7,13-14,20H,2-3,8-12 ,15H2,1H3,(H,31,33)/t20-/ m0/s1; ZILKCBIBRQZYMB-FQEVSTJZSA-N |
COc1ccc2c(n1)C3(CCN(CC3)C(=O)c4ccc5c(c4) cn[nH]5)C(=O)N2CC(=O)N6CCC[C@H]6C(F)(F)F ; COc1ccc2N(CC(=O)N3CCC[CH]3C(F)(F)F)C(= O)C4(CCN(CC4)C(=O)c5ccc6[nH]ncc6c5)c2n1; COc1ccc2c(n1)C3(CCN(CC3)C(=O)c4ccc5c(c4 )cn[nH]5)C(=O)N2CC(=O)N6CCCC6C(F)(F)F; C Oc1ccc2N(CC(=O)N3CCC[C@H]3C(F)(F)F)C(=O) C4(CCN(CC4)C(=O)c5ccc6[nH]ncc6c5)c2n1 |
1-(1~{H}-indazol-5-ylcarbonyl)-5'-methoxy-1'-[2-oxidanylidene-2-[(2~{S})-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one |
| 22356 | DJX CHEMBL4596788 |
1 | C19 H23 N7 S | InChI=1S/C19H23N7S/c1-3-2 5-8-10-26(11-9-25)18-12-1 7(22-14(2)23-18)24-19-21- 13-16(27-19)15-4-6-20-7-5 -15/h4-7,12-13H,3,8-11H2, 1-2H3,(H,21,22,23,24); MBWHJBDHRADERX-UHFFFAOYSA-N |
CCN1CCN(CC1)c2cc(nc(n2)C)Nc3ncc(s3)c4ccn cc4; CCN1CCN(CC1)c2cc(Nc3sc(cn3)c4ccncc4 )nc(C)n2 |
N-[6-(4-ethylpiperazin-1-yl)-2-methyl-pyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine; 6-(4-ethylpiperazin-1-yl)-2-methyl-N-(5-(pyridin-4-yl)thiazol-2-yl)pyrimidin-4-amine |
| 22357 | DJY CHEMBL4297502 DB12120 |
1 | C28 H27 N5 O5 | InChI=1S/C28H27N5O5/c1-3- 16-12-21(26(34)32-18-8-6- 17(7-9-18)25(29)30)20(13- 23(16)38-2)19-10-11-22(33 -24(19)28(36)37)27(35)31- 14-15-4-5-15/h3,6-13,15H, 1,4-5,14H2,2H3,(H3,29,30) (H,31,35)(H,32,34)(H,36,3 7); TUWMKPVJGGWGNL-UHFFFAOYSA-N |
COc1cc(c(cc1C=C)C(=O)Nc2ccc(cc2)C(=N)N)c 3ccc(nc3C(=O)O)C(=O)NCC4CC4; [H]/N=C(\c1 ccc(cc1)NC(=O)c2cc(c(cc2c3ccc(nc3C(=O)O) C(=O)NCC4CC4)OC)C=C)/N; COc1cc(c(cc1C=C) C(=O)Nc2ccc(cc2)C(N)=N)c3ccc(nc3C(O)=O)C (=O)NCC4CC4; COc1cc(c(cc1[C@H]=C)C(=O)Nc 2ccc(\C(=N)N)cc2)c4ccc(C(=O)NCC3CC3)nc4C (O)=O |
3-{2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl}-6-[(cyclopropylmethyl)carbamoyl]pyridine-2-carboxylic acid |
| 22358 | DJZ CHEMBL1169811 ZINC000043196040 |
1 | C26 H29 N5 O3 S | InChI=1S/C26H29N5O3S/c1-1 8-14-21(16-27)15-19(2)25( 18)34-24-8-11-28-26(30-24 )29-22-9-12-31(13-10-22)1 7-20-4-6-23(7-5-20)35(3,3 2)33/h4-8,11,14-15,22H,9- 10,12-13,17H2,1-3H3,(H,28 ,29,30); LPBHCIIMBZNWQE-UHFFFAOYSA-N |
Cc1cc(cc(c1Oc2ccnc(n2)NC3CCN(CC3)Cc4ccc( cc4)S(=O)(=O)C)C)C#N; N#Cc4cc(c(Oc1nc(nc c1)NC3CCN(Cc2ccc(cc2)S(=O)(=O)C)CC3)c(c4 )C)C; Cc1cc(cc(C)c1Oc2ccnc(NC3CCN(CC3)Cc 4ccc(cc4)[S](C)(=O)=O)n2)C#N |
3,5-dimethyl-4-{[2-({1-[4-(methylsulfonyl)benzyl]piperidin-4-yl}amino)pyrimidin-4-yl]oxy}benzonitrile |
| 22359 | DK0 ZINC000002046115 |
2 | C9 H12 O | InChI=1S/C9H12O/c1-8(10)7 -9-5-3-2-4-6-9/h2-6,8,10H ,7H2,1H3/t8-/m1/s1; WYTRYIUQUDTGSX-MRVPVSSYSA-N |
C[C@H](Cc1ccccc1)O; C[CH](O)Cc1ccccc1; C C(Cc1ccccc1)O; C[C@@H](O)Cc1ccccc1 |
(2~{R})-1-phenylpropan-2-ol |
| 22360 | DK1 CHEMBL50267 DB01931 ZINC000008660423 |
3 | C10 H5 Cl2 N O3 | InChI=1S/C10H5Cl2NO3/c11- 4-1-5(12)9-6(2-4)13-7(10( 15)16)3-8(9)14/h1-3H,(H,1 3,14)(H,15,16); BGKFPRIGXAVYNX-UHFFFAOYSA-N |
c1c(cc(c2c1nc(cc2O)C(=O)O)Cl)Cl; OC(=O)c 1cc(O)c2c(Cl)cc(Cl)cc2n1; Clc1cc2nc(cc(O )c2c(Cl)c1)C(=O)O |
5,7-DICHLORO-4-HYDROXYQUINOLINE-2-CARBOXYLIC ACID; DCKA; 5,7-DICHLOROKYNURENIC ACID |
| 22361 | DK2 CHEMBL264702 DB07663 |
2 | C18 H13 N O7 | InChI=1S/C18H13NO7/c20-11 -4-1-9(2-5-11)7-14(18(25) 26)19-15(21)12-6-3-10(17( 23)24)8-13(12)16(19)22/h1 -6,8,14,20H,7H2,(H,23,24) (H,25,26)/t14-/m1/s1; QISJEFYTLZTWIQ-CQSZACIVSA-N |
OC(=O)[C@@H](Cc1ccc(O)cc1)N2C(=O)c3ccc(c c3C2=O)C(O)=O; OC(=O)[CH](Cc1ccc(O)cc1)N 2C(=O)c3ccc(cc3C2=O)C(O)=O; c1cc(ccc1C[C @H](C(=O)O)N2C(=O)c3ccc(cc3C2=O)C(=O)O)O ; O=C(O)C(N2C(=O)c1cc(ccc1C2=O)C(=O)O)Cc 3ccc(O)cc3; c1cc(ccc1CC(C(=O)O)N2C(=O)c3 ccc(cc3C2=O)C(=O)O)O |
2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID |
| 22362 | DK3 ZINC000002504626 |
1 | C13 H26 O3 | InChI=1S/C13H26O3/c1-3-4- 5-6-7-8-9-10-12(14)11-13( 15)16-2/h12,14H,3-11H2,1- 2H3/t12-/m0/s1; OZXCINYANGIBDB-LBPRGKRZSA-N |
CCCCCCCCC[C@@H](CC(=O)OC)O; O=C(OC)CC(O) CCCCCCCCC; CCCCCCCCC[CH](O)CC(=O)OC; CCC CCCCCCC(CC(=O)OC)O; CCCCCCCCC[C@H](O)CC( =O)OC |
methyl (3S)-3-hydroxydodecanoate |
| 22363 | DK4 ZINC000049111594 |
1 | C10 H12 F2 N2 O6 | InChI=1S/C10H12F2N2O6/c11 -3-1-14(10(19)13-8(3)18)9 -7(17)5(12)6(16)4(2-15)20 -9/h1,4-7,9,15-17H,2H2,(H ,13,18,19)/t4-,5+,6-,7-,9 -/m1/s1; BXHWKGLMPCAUQA-XLKNOJSPSA-N |
OC[C@H]1O[C@H]([C@H](O)[C@@H](F)[C@@H]1O )N2C=C(F)C(=O)NC2=O; C1=C(C(=O)NC(=O)N1C 2C(C(C(C(O2)CO)O)F)O)F; C1=C(C(=O)NC(=O) N1[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO) O)F)O)F; OC[CH]1O[CH]([CH](O)[CH](F)[CH] 1O)N2C=C(F)C(=O)NC2=O |
1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)-5-fluoropyrimidine-2,4(1H,3H)-dione; 1-(3-deoxy-3-fluoro-beta-D-glucosyl)-5-fluoropyrimidine-2,4(1H,3H)-dione; 1-(3-deoxy-3-fluoro-D-glucosyl)-5-fluoropyrimidine-2,4(1H,3H)-dione; 1-(3-deoxy-3-fluoro-glucosyl)-5-fluoropyrimidine-2,4(1H,3H)-dione |
| 22364 | DK5 ZINC000049072201 |
1 | C17 H18 F N3 O5 | InChI=1S/C17H18FN3O5/c18- 11-8-14(26-12(9-22)15(11) 23)21-7-6-13(20-17(21)25) 19-16(24)10-4-2-1-3-5-10/ h1-7,11-12,14-15,22-23H,8 -9H2,(H,19,20,24,25)/t11- ,12-,14-,15+/m1/s1; JDMVJAAWOFCRPK-GBOPCIDUSA-N |
c1ccc(cc1)C(=O)NC2=NC(=O)N(C=C2)[C@H]3C[ C@H]([C@@H]([C@H](O3)CO)O)F; OC[C@H]1O[C @H](C[C@@H](F)[C@@H]1O)N2C=CC(=NC2=O)NC( =O)c3ccccc3; OC[CH]1O[CH](C[CH](F)[CH]1O )N2C=CC(=NC2=O)NC(=O)c3ccccc3; c1ccc(cc1 )C(=O)NC2=NC(=O)N(C=C2)C3CC(C(C(O3)CO)O) F |
1-(2,3-dideoxy-3-fluoro-beta-D-arabino-hexopyranosyl)-4-[(phenylcarbonyl)amino]pyrimidin-2(1H)-one |
| 22365 | DK6 ZINC000005819295 |
4 | C3 H8 O2 | InChI=1S/C3H8O2/c1-2-3(4) 5/h3-5H,2H2,1H3; ULWHHBHJGPPBCO-UHFFFAOYSA-N |
CCC(O)O | propane-1,1-diol |
| 22366 | DK7 CHEMBL4116001 |
2 | C22 H32 F2 N2 O4 | InChI=1S/C22H32F2N2O4/c1- 14(27)26-19(9-16-7-17(23) 10-18(24)8-16)22(28)20-13 -30-21(11-25-20)29-12-15- 5-3-2-4-6-15/h7-8,10,15,1 9-22,25,28H,2-6,9,11-13H2 ,1H3,(H,26,27)/t19-,20+,2 1+,22-/m0/s1; XQHQHHREHKYCIG-CBPXPLCBSA-N |
c3(cc(CC(C(O)C2NCC(OCC1CCCCC1)OC2)NC(C)= O)cc(c3)F)F; CC(=O)N[CH](Cc1cc(F)cc(F)c1 )[CH](O)[CH]2CO[CH](CN2)OCC3CCCCC3; CC(= O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H]([C@H]2C O[C@H](CN2)OCC3CCCCC3)O; CC(=O)NC(Cc1cc( cc(c1)F)F)C(C2COC(CN2)OCC3CCCCC3)O; CC(= O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]2 CO[C@H](CN2)OCC3CCCCC3 |
N-[(1S,2S)-1-[(3R,6R)-6-(cyclohexylmethoxy)morpholin-3-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide |
| 22367 | DK8 | 1 | C50 H70 O2 | InChI=1S/C50H70O2/c1-38(2 )19-12-20-39(3)21-13-22-4 0(4)23-14-24-41(5)25-15-2 6-42(6)27-16-28-43(7)29-1 7-30-44(8)31-18-32-45(9)3 5-36-46-37-49(51)47-33-10 -11-34-48(47)50(46)52/h10 -11,19,21,23,25,27,29,31, 33-35,37H,12-18,20,22,24, 26,28,30,32,36H2,1-9H3/b3 9-21+,40-23+,41-25+,42-27 +,43-29-,44-31+,45-35+; GDUBPWSFXUAETN-FTDSSYSJSA-N |
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(= CCCC(=CCC1=CC(=O)c2ccccc2C1=O)C)C)C)C)C) C)C)C; CC(C)=CCC\C(C)=C\CCC(/C)=C/CCC(/C )=C/CCC(/C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C )=C/CC1=CC(=O)c2ccccc2C1=O; CC(=CCC/C(=C /CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C /CC/C(=C/CC1=CC(=O)c2ccccc2C1=O)/C)/C)/C )/C)/C)/C)/C)C; CC(C)=CCCC(C)=CCCC(C)=CC CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC C1=CC(=O)c2ccccc2C1=O |
2-[(2~{E},6~{E},10~{Z},14~{E},18~{E},22~{E},26~{E})-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-dione; demethlymenaquinone-8 |
| 22368 | DK9 | 3 | C5 H12 O2 | InChI=1S/C5H12O2/c1-2-3-4 -5(6)7/h5-7H,2-4H2,1H3; UWJJYHHHVWZFEP-UHFFFAOYSA-N |
CCCCC(O)O | pentane-1,1-diol |
| 22369 | DKA CHEMBL107498 DB03600 ZINC000001529229 |
6 | C10 H20 O2 | InChI=1S/C10H20O2/c1-2-3- 4-5-6-7-8-9-10(11)12/h2-9 H2,1H3,(H,11,12); GHVNFZFCNZKVNT-UHFFFAOYSA-N |
CCCCCCCCCC(O)=O; CCCCCCCCCC(=O)O; O=C(O) CCCCCCCCC |
DECANOIC ACID |
| 22370 | DKB | 2 | C39 H78 N O8 P | InChI=1S/C39H78NO8P/c1-3- 5-7-9-11-13-15-17-18-20-2 2-24-26-28-30-32-39(42)48 -37(36-47-49(43,44)46-34- 33-40)35-45-38(41)31-29-2 7-25-23-21-19-16-14-12-10 -8-6-4-2/h37H,3-36,40H2,1 -2H3,(H,43,44)/t37-/m1/s1; RPJZYOHZALDGKI-DIPNUNPCSA-N |
CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCC CCCCCCCCCC)CO[P](O)(=O)OCCN; CCCCCCCCCCC CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC )CO[P](O)(=O)OCCN; CCCCCCCCCCCCCCCCCC(=O )OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC N; CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)C CCCCCCCCCCCCCC)COP(=O)(O)OCCN |
[(2R)-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] octadecanoate |
| 22371 | DKD CHEMBL489075 ZINC000040423527 |
1 | C23 H22 O3 | InChI=1S/C23H22O3/c24-23( 25)22(17-20-9-5-2-6-10-20 )26-21-15-13-19(14-16-21) 12-11-18-7-3-1-4-8-18/h1- 10,13-16,22H,11-12,17H2,( H,24,25)/t22-/m0/s1; XCJJDOWGIZSDKH-QFIPXVFZSA-N |
O=C(O)C(Oc1ccc(cc1)CCc2ccccc2)Cc3ccccc3; OC(=O)[C@H](Cc1ccccc1)Oc2ccc(CCc3ccccc3 )cc2; c1ccc(cc1)CCc2ccc(cc2)OC(Cc3ccccc3 )C(=O)O; c1ccc(cc1)CCc2ccc(cc2)O[C@@H](C c3ccccc3)C(=O)O; OC(=O)[CH](Cc1ccccc1)Oc 2ccc(CCc3ccccc3)cc2 |
(2S)-2-(4-phenethylphenoxy)-3-phenyl-propanoic acid |
| 22372 | DKE | 1 | C59 H64 Cl N6 O15 | InChI=1S/C59H64ClN6O15/c1 -32-11-9-13-48(77-6)59(75 )30-47(79-57(74)62-59)33( 2)54-58(3,81-54)49(29-50( 69)65(4)43-24-34(23-32)25 -46(76-5)53(43)60)80-51(7 0)14-8-7-12-36-31-66(64-6 3-36)22-10-21-61-55(71)35 -15-18-39(56(72)73)42(26- 35)52-40-19-16-37(67)27-4 4(40)78-45-28-38(68)17-20 -41(45)52/h9,11,13,15-20, 24-27,31,33,47-49,54,67,7 5H,7-8,10,12,14,21-23,28- 30H2,1-6H3,(H,61,71)(H,62 ,74)(H,72,73)/b13-9+,32-1 1+/t33-,47+,48-,49+,54+,5 8+,59+/m1/s1; LVWXDJZBXJLTEF-IMIZWMKXSA-N |
CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C (=O)C[CH](OC(=O)CCCCc3cn(CCCNC(=O)c4ccc( C(O)=O)c(c4)C5=C6C=CC(=O)[CH2]=C6Oc7cc(O )ccc57)nn3)[C]8(C)O[CH]8[CH](C)[CH]9C[C] 1(O)NC(=O)O9; CO[C@@H]1\C=C\C=C(/C)Cc2cc (OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)CCCC c3cn(CCCNC(=O)c4ccc(C(O)=O)c(c4)C5=C6C=C C(=O)[CH2]=C6Oc7cc(O)ccc57)nn3)[C@]8(C)O [C@H]8[C@H](C)[C@@H]9C[C@@]1(O)NC(=O)O9; CC1C2CC(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C (=O)CC(C4(C1O4)C)OC(=O)CCCCc5cn(nn5)CCCN C(=O)c6ccc(c(c6)C7=C8C=CC(=O)[CH2]=C8Oc9 c7ccc(c9)O)C(=O)O)C)C)OC)(NC(=O)O2)O; C[ C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/Cc3c c(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H ]1O4)C)OC(=O)CCCCc5cn(nn5)CCCNC(=O)c6ccc (c(c6)C7=C8C=CC(=O)[CH2]=C8Oc9c7ccc(c9)O )C(=O)O)C)\C)OC)(NC(=O)O2)O |
FcMaytansine |
| 22373 | DKF | 11 | C6 H14 O2 | InChI=1S/C6H14O2/c1-2-3-4 -5-6(7)8/h6-8H,2-5H2,1H3; ACCCMOQWYVYDOT-UHFFFAOYSA-N |
CCCCCC(O)O | hexane-1,1-diol |
| 22374 | DKG ZINC000001603717 |
1 | C5 H6 N2 | InChI=1S/C5H6N2/c1-5-2-3- 6-7-4-5/h2-4H,1H3; AIKUBOPKWKZULG-UHFFFAOYSA-N |
Cc1cnncc1; Cc1ccnnc1 | 4-methylpyridazine |
| 22375 | DKH | 2 | C76 H105 N18 O27 S2 | InChI=1S/C78H124N18O27S2/ c1-56(2)62-11-10-61(49-66 (62)94-125(7,105)106)65-5 1-68(76-90-88-59(5)96(76) 92-65)84-73(99)54-82-78(1 02)70(53-80)86-74(100)55- 123-47-46-122-45-44-121-4 3-42-120-41-40-119-39-38- 118-37-36-117-35-34-116-3 3-32-115-31-30-114-29-28- 113-27-26-112-25-24-111-2 3-22-110-21-20-109-19-18- 108-17-16-107-15-13-72(98 )85-69(52-79)77(101)81-14 -12-71(97)83-67-50-64(91- 95-58(4)87-89-75(67)95)60 -9-8-57(3)63(48-60)93-124 (6,103)104/h8-11,48-51,56 ,69-70,93-94H,12-47,52-55 ,79-80H2,1-7H3,(H,81,101) (H,82,102)(H,83,97)(H,84, 99)(H,85,98)(H,86,100); PSQFSMQXCFCIIU-UHFFFAOYSA-N |
Cc1ccc(cc1NS(=O)(=O)C)c2cc(c3nnc(n3n2)C) NC(=O)CCNC(=O)C(CN)NC(=O)CCOCCOCCOCCOCCO CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(= O)NC(CN)C(=O)NCC(=O)[N]c4[c]c(nn5c4nnc5[ C])c6[c][c]c(c([c]6)[N]S(=O)(=O)[C])[C]( [C])[C]; [C][C]([C])c1ccc(cc1[N][S]([C]) (=O)=O)c2cc([N]C(=O)CNC(=O)C(CN)NC(=O)CO CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC COCCOCCOCCC(=O)NC(CN)C(=O)NCCC(=O)Nc3cc( nn4c(C)nnc34)c5ccc(C)c(N[S](C)(=O)=O)c5) c6nnc([C])n6n2 |
3-azanyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-azanyl-1-[[2-[[3-methyl-6-[4-methyl-3-(methylsulfonyl-$l^{2}-azanyl)cyclohexa-1,3,5-trien-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-$l^{2}-azanyl]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-~{N}-[3-[[3-methyl-6-[4-methyl-3-(methylsulfonylamino)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]amino]-3-oxidanylidene-propyl]propanamide |
| 22376 | DKI CHEMBL261720 DB07664 ZINC000012355112 |
11 | C15 H13 F2 N7 O2 S2 | InChI=1S/C15H13F2N7O2S2/c 16-10-2-1-3-11(17)12(10)2 1-15(27)24-13(18)22-14(23 -24)20-8-4-6-9(7-5-8)28(1 9,25)26/h1-7H,(H,21,27)(H 2,19,25,26)(H3,18,20,22,2 3); ARIOBGGRZJITQX-UHFFFAOYSA-N |
Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=S)Nc 3c(F)cccc3F; c1cc(c(c(c1)F)NC(=S)n2c(nc( n2)Nc3ccc(cc3)S(=O)(=O)N)N)F; S=C(n1nc(n c1N)Nc2ccc(cc2)S(=O)(=O)N)Nc3c(F)cccc3F |
5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE; CDK 1/2 INHIBITOR |
| 22377 | DKJ CHEMBL4116547 ZINC000038216060 |
2 | C21 H32 F2 N2 O4 | InChI=1S/C21H32F2N2O4/c1- 12-20(29-11-21(3,4)5)28-1 0-18(24-12)19(27)17(25-13 (2)26)8-14-6-15(22)9-16(2 3)7-14/h6-7,9,12,17-20,24 ,27H,8,10-11H2,1-5H3,(H,2 5,26)/t12-,17-,18+,19-,20 -/m0/s1; MTSIVXGKWLWPKB-VVEMMYRFSA-N |
C[CH]1N[CH](CO[CH]1OCC(C)(C)C)[CH](O)[CH ](Cc2cc(F)cc(F)c2)NC(C)=O; CC1C(OCC(N1)C (C(Cc2cc(cc(c2)F)F)NC(=O)C)O)OCC(C)(C)C; C[C@H]1[C@@H](OC[C@@H](N1)[C@H]([C@H](C c2cc(cc(c2)F)F)NC(=O)C)O)OCC(C)(C)C; C[C @@H]1N[C@H](CO[C@H]1OCC(C)(C)C)[C@@H](O) [C@H](Cc2cc(F)cc(F)c2)NC(C)=O; O=C(C)NC( Cc1cc(cc(c1)F)F)C(C2NC(C)C(OC2)OCC(C)(C) C)O |
N-{(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl}acetamide |
| 22378 | DKK CHEMBL257543 DB07665 ZINC000029042456 |
1 | C19 H20 F3 N7 O2 | InChI=1S/C19H20F3N7O2/c20 -17-13(9-16(30)27-7-8-31- 29-18(24)25)12(10-23)4-5- 14(17)28-11-19(21,22)15-3 -1-2-6-26-15/h1-6,28H,7-9 ,11H2,(H,27,30)(H4,24,25, 29); STHCHQXQLDMISY-UHFFFAOYSA-N |
NC(=N)NOCCNC(=O)Cc1c(F)c(NCC(F)(F)c2cccc n2)ccc1C#N; FC(F)(c1ncccc1)CNc2ccc(C#N)c (c2F)CC(=O)NCCONC(=[N@H])N; [H]N=C(N)NOC CNC(=O)Cc1c(ccc(c1F)NCC(c2ccccn2)(F)F)C# N; [H]/N=C(\N)/NOCCNC(=O)Cc1c(ccc(c1F)NC C(c2ccccn2)(F)F)C#N |
N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide |
| 22379 | DKL | 6 | C7 H16 O2 | InChI=1S/C7H16O2/c1-2-3-4 -5-6-7(8)9/h7-9H,2-6H2,1H 3; MHIBEGOZTWERHF-UHFFFAOYSA-N |
CCCCCCC(O)O | heptane-1,1-diol |
| 22380 | DKM | 0 | C20 H21 F N4 O4 S | InChI=1S/C20H21FN4O4S/c1- 22(2)12-6-24(7-13(12)26)1 6-11(21)4-10-15-17(16)23( 3)5-9-8-30-19(25(9)15)14( 18(10)27)20(28)29/h4,8,12 -13,26H,5-7H2,1-3H3,(H,28 ,29)/t12-,13-/m0/s1; JHSMWPKZVMQLKB-STQMWFEESA-N |
CN1CC2=CSC3=C(C(=O)c4cc(c(c1c4N23)N5CC(C (C5)O)N(C)C)F)C(=O)O; CN(C)[CH]1CN(C[CH] 1O)c2c(F)cc3C(=O)C(=C4SC=C5CN(C)c2c3[N]4 5)C(O)=O; CN(C)[C@H]1CN(C[C@@H]1O)c2c(F) cc3C(=O)C(=C4SC=C5CN(C)c2c3[N@@]45)C(O)= O; N5(c1c4c2N3C(=C(C(=O)c2cc1F)C(=O)O)SC =C3CN4C)CC(O)C(C5)N(C)C; CN1CC2=CSC3=C(C (=O)c4cc(c(c1c4N23)N5C[C@@H]([C@H](C5)O) N(C)C)F)C(=O)O |
5-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-6-fluoro-4-methyl-8-oxo-3,4-dihydro-8H-1-thia-4,9b-diazacyclopenta[cd]phenalene-9-carboxylic acid |
| 22381 | DKN | 1 | C40 H46 N2 O12 | InChI=1S/C40H46N2O12/c1-7 -19-29(43)39(3,37(47)49-5 )31-21-15-11-9-13-17-24-3 4-42-28(26-52-34)36(46)54 -32(40(4,38(48)50-6)30(44 )20-8-2)22-16-12-10-14-18 -23-33-41-27(25-51-33)35( 45)53-31/h7-20,23-26,29-3 2,43-44H,21-22H2,1-6H3/b1 3-9+,14-10+,15-11-,16-12- ,19-7+,20-8+,23-18+,24-17 +/t29-,30-,31-,32-,39-,40 -/m0/s1; JPGLRCPHPQBPKN-MEZWVJKXSA-N |
CC=CC(C(C)(C1CC=CC=CC=Cc2nc(co2)C(=O)OC( CC=CC=CC=Cc3nc(co3)C(=O)O1)C(C)(C(C=CC)O )C(=O)OC)C(=O)OC)O; COC(=O)[C@@](C)([C@@ H](O)\C=C\C)[C@@H]1C/C=C\C=C\C=C\c2occ(n 2)C(=O)O[C@@H](C/C=C\C=C\C=C\c3occ(n3)C( =O)O1)[C@](C)([C@@H](O)\C=C\C)C(=O)OC; C /C=C/[C@H](O)[C@](C(=O)OC)([C@H]1OC(=O)c 2nc(oc2)/C=C/C=C/C=C\C[C@H](OC(=O)c3nc(o c3)/C=C/C=C/C=C\C1)[C@@](C(=O)OC)([C@@H] (O)/C=C/C)C)C; COC(=O)[C](C)([CH](O)C=CC )[CH]1CC=CC=CC=Cc2occ(n2)C(=O)O[CH](CC=C C=CC=Cc3occ(n3)C(=O)O1)[C](C)([CH](O)C=C C)C(=O)OC |
Disorazole Z |
| 22382 | DKO | 3 | C8 H18 O2 | InChI=1S/C8H18O2/c1-2-3-4 -5-6-7-8(9)10/h8-10H,2-7H 2,1H3; QYPUTBKHHRIDGS-UHFFFAOYSA-N |
CCCCCCCC(O)O | octane-1,1-diol |
| 22383 | DKP | 1 | C18 H17 Cl N2 O3 | InChI=1S/C18H17ClN2O3/c1- 2-9-24-17(11-5-3-4-6-13(1 1)19)15-10-14-16(21-15)12 (18(22)23)7-8-20-14/h3-8, 10,17,21H,2,9H2,1H3,(H,22 ,23)/t17-/m1/s1; NXCXDWJNFKFGCO-QGZVFWFLSA-N |
c3cccc(C(c1nc2c(c1)nccc2C(=O)O)OCCC)c3Cl ; CCCOC(c1ccccc1Cl)c2cc3c([nH]2)c(ccn3)C (=O)O; CCCO[C@H](c1ccccc1Cl)c2cc3c([nH]2 )c(ccn3)C(=O)O; CCCO[CH](c1[nH]c2c(c1)nc cc2C(O)=O)c3ccccc3Cl; CCCO[C@@H](c1[nH]c 2c(c1)nccc2C(O)=O)c3ccccc3Cl |
2-[(R)-(2-chlorophenyl)(propoxy)methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid |
| 22384 | DKQ CHEMBL1619866 ZINC000000126846 |
1 | C7 H7 Cl N2 | InChI=1S/C7H7ClN2/c8-6-3- 1-5(2-4-6)7(9)10/h1-4H,(H 3,9,10); LFCUMSZYMJRUHD-UHFFFAOYSA-N |
c1cc(ccc1C(=N)N)Cl; NC(=N)c1ccc(Cl)cc1; [H]/N=C(/c1ccc(cc1)Cl)\N |
4-chloranylbenzenecarboximidamide |
| 22385 | DKR CHEMBL1533032 ZINC000001404028 |
1 | C13 H14 N2 O | InChI=1S/C13H14N2O/c1-10- 4-6-11(7-5-10)9-15-13(16) 12-3-2-8-14-12/h2-8,14H,9 H2,1H3,(H,15,16); QNGNTDZXTCCSEP-UHFFFAOYSA-N |
Cc1ccc(cc1)CNC(=O)c2ccc[nH]2; Cc1ccc(CNC (=O)c2[nH]ccc2)cc1 |
N-[(4-methylphenyl)methyl]-1H-pyrrole-2-carboxamide |
| 22386 | DKS | 1 | C22 H22 Cl F2 N3 O3 | InChI=1S/C22H22ClF2N3O3/c 23-16-4-2-1-3-14(16)20(31 -12-11-28-9-6-22(24,25)7- 10-28)18-13-17-19(27-18)1 5(21(29)30)5-8-26-17/h1-5 ,8,13,20,27H,6-7,9-12H2,( H,29,30)/t20-/m0/s1; QCUMGQXPGZQHID-FQEVSTJZSA-N |
OC(=O)c1ccnc2cc([nH]c12)[C@@H](OCCN3CCC( F)(F)CC3)c4ccccc4Cl; c1ccc(c(c1)C(c2cc3c ([nH]2)c(ccn3)C(=O)O)OCCN4CCC(CC4)(F)F)C l; c1ccc(c(c1)[C@@H](c2cc3c([nH]2)c(ccn3 )C(=O)O)OCCN4CCC(CC4)(F)F)Cl; c4ccc(Cl)c (C(c2cc1c(c(C(=O)O)ccn1)n2)OCCN3CCC(F)(C C3)F)c4; OC(=O)c1ccnc2cc([nH]c12)[CH](OC CN3CCC(F)(F)CC3)c4ccccc4Cl |
2-{(S)-(2-chlorophenyl)[2-(4,4-difluoropiperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid |
| 22387 | DKT DB01984 ZINC000098208801 |
6 | C38 H57 N7 O10 | InChI=1S/C38H57N7O10/c39- 37(40)41-20-10-17-27(33(4 9)42-28(18-19-31(46)47)34 (50)44-30(36(52)53)22-25- 13-6-2-7-14-25)43-35(51)3 2(48)29(21-24-11-4-1-5-12 -24)45-38(54)55-23-26-15- 8-3-9-16-26/h3,8-9,15-16, 24-25,27-30H,1-2,4-7,10-1 4,17-23H2,(H,42,49)(H,43, 51)(H,44,50)(H,45,54)(H,4 6,47)(H,52,53)(H4,39,40,4 1)/t27-,28-,29+,30-/m0/s1; LKCWMWZIRUHWBW-ZXYZSCNASA-N |
O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(=O)C(NC( =O)OCc1ccccc1)CC2CCCCC2)CCCNC(=[N@H])N)C CC(=O)O)CC3CCCCC3; c1ccc(cc1)COC(=O)NC(C C2CCCCC2)C(=O)C(=O)N[C@@H](CCCNC(=N)N)C( =O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3CCCC C3)C(=O)O; NC(=N)NCCC[C@H](NC(=O)C(=O)[C @@H](CC1CCCCC1)NC(=O)OCc2ccccc2)C(=O)N[C @@H](CCC(O)=O)C(=O)N[C@@H](CC3CCCCC3)C(O )=O; c1ccc(cc1)COC(=O)NC(CC2CCCCC2)C(=O) C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O )NC(CC3CCCCC3)C(=O)O; NC(=N)NCCC[CH](NC( =O)C(=O)[CH](CC1CCCCC1)NC(=O)OCc2ccccc2) C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CC3CCCCC3 )C(O)=O |
4-[2-(3-BENZYLOXYCARBONYLAMINO-4-CYCLOHEXYL-1-HYDROXY-2-OXO-BUTYLAMINO)-5-GUANIDINO-PENTANOYLAMINO]-4-(1-CARBOXY-2-CYCLOHEXYL-ETHYLCARBAMOYL)-BUTYRIC ACID |
| 22388 | DKU CHEMBL5280875 |
2 | C25 H20 N2 O2 | InChI=1S/C25H20N2O2/c1-17 -11-13-22-21(15-17)26-24( 27(22)19-7-3-2-4-8-19)14- 12-18-16-29-23-10-6-5-9-2 0(23)25(18)28/h2-11,13,15 -16H,12,14H2,1H3; HMWKWNLDAUQIGF-UHFFFAOYSA-N |
Cc1ccc2c(c1)nc(n2c3ccccc3)CCC4=COc5ccccc 5C4=O; Cc1ccc2n(c(CCC3=COc4ccccc4C3=O)nc 2c1)c5ccccc5 |
3-[2-(5-methyl-1-phenyl-benzimidazol-2-yl)ethyl]chromen-4-one |
| 22389 | DKV | 1 | C22 H21 Cl F2 N2 O3 | InChI=1S/C22H21ClF2N2O3/c 23-16-4-2-1-3-14(16)20(30 -12-13-5-8-22(24,25)9-6-1 3)18-11-17-19(27-18)15(21 (28)29)7-10-26-17/h1-4,7, 10-11,13,20,27H,5-6,8-9,1 2H2,(H,28,29)/t20-/m0/s1; OZTBUBVWGCXOMR-FQEVSTJZSA-N |
c1ccc(c(c1)[C@@H](c2cc3c([nH]2)c(ccn3)C( =O)O)OCC4CCC(CC4)(F)F)Cl; c1ccc(c(c1)C(c 2cc3c([nH]2)c(ccn3)C(=O)O)OCC4CCC(CC4)(F )F)Cl; OC(=O)c1ccnc2cc([nH]c12)[CH](OCC3 CCC(F)(F)CC3)c4ccccc4Cl; OC(=O)c1ccnc2cc ([nH]c12)[C@@H](OCC3CCC(F)(F)CC3)c4ccccc 4Cl; c2(nc1c(C(=O)O)ccnc1c2)C(c3ccccc3Cl )OCC4CCC(F)(CC4)F |
2-{(S)-(2-chlorophenyl)[(4,4-difluorocyclohexyl)methoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid |
| 22390 | DKW | 1 | C13 H14 N6 O4 | InChI=1S/C13H14N6O4/c1-2- 3-15-12(22)9-7(20)8(21)13 (23-9)19-5-18-6-10(14)16- 4-17-11(6)19/h1,4-5,7-9,1 3,20-21H,3H2,(H,15,22)(H2 ,14,16,17)/t7-,8+,9-,13+/ m0/s1; YDTVWSYKLQAQHX-QRIDJOKKSA-N |
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O) [C@H]3O)C(=O)NCC#C; C#CCNC(=O)[C@@H]1[C@ H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O; N c1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[CH]3O) C(=O)NCC#C; C#CCNC(=O)C1C(C(C(O1)n2cnc3c 2ncnc3N)O)O |
(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)-~{N}-prop-2-ynyl-oxolane-2-carboxamide; 6-CARBOXYMETHYLURACIL |
| 22391 | DKX ZINC000049071938 |
1 | C10 H13 F N2 O6 | InChI=1S/C10H13FN2O6/c11- 6-7(16)4(3-14)19-9(8(6)17 )13-2-1-5(15)12-10(13)18/ h1-2,4,6-9,14,16-17H,3H2, (H,12,15,18)/t4-,6+,7-,8- ,9-/m1/s1; QGWLQEMDCINRKW-PMPOVCSBSA-N |
C1=CN(C(=O)NC1=O)C2C(C(C(C(O2)CO)O)F)O; OC[CH]1O[CH]([CH](O)[CH](F)[CH]1O)N2C=CC (=O)NC2=O; OC[C@H]1O[C@H]([C@H](O)[C@@H] (F)[C@@H]1O)N2C=CC(=O)NC2=O; C1=CN(C(=O) NC1=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2 )CO)O)F)O |
1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)pyrimidine-2,4(1H,3H)-dione; 1-(3-deoxy-3-fluoro-beta-D-glucosyl)pyrimidine-2,4(1H,3H)-dione; 1-(3-deoxy-3-fluoro-D-glucosyl)pyrimidine-2,4(1H,3H)-dione; 1-(3-deoxy-3-fluoro-glucosyl)pyrimidine-2,4(1H,3H)-dione |
| 22392 | DKY ZINC000049070572 |
1 | C17 H18 F N3 O6 | InChI=1S/C17H18FN3O6/c18- 12-13(23)10(8-22)27-16(14 (12)24)21-7-6-11(20-17(21 )26)19-15(25)9-4-2-1-3-5- 9/h1-7,10,12-14,16,22-24H ,8H2,(H,19,20,25,26)/t10- ,12+,13-,14-,16-/m1/s1; PUCZITRLESUWFB-PBEGBBSFSA-N |
OC[C@H]1O[C@H]([C@H](O)[C@@H](F)[C@@H]1O )N2C=CC(=NC2=O)NC(=O)c3ccccc3; c1ccc(cc1 )C(=O)NC2=NC(=O)N(C=C2)C3C(C(C(C(O3)CO)O )F)O; c1ccc(cc1)C(=O)NC2=NC(=O)N(C=C2)[C @H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)F) O; OC[CH]1O[CH]([CH](O)[CH](F)[CH]1O)N2C =CC(=NC2=O)NC(=O)c3ccccc3 |
1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)-4-[(phenylcarbonyl)amino]pyrimidin-2(1H)-one |
| 22393 | DKZ ZINC000049070576 |
1 | C10 H14 F N3 O5 | InChI=1S/C10H14FN3O5/c11- 6-7(16)4(3-15)19-9(8(6)17 )14-2-1-5(12)13-10(14)18/ h1-2,4,6-9,15-17H,3H2,(H2 ,12,13,18)/t4-,6+,7-,8-,9 -/m1/s1; AGFREDUIXIMAKC-PMPOVCSBSA-N |
NC1=NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O)[C H](F)[CH]2O; C1=CN(C(=O)N=C1N)C2C(C(C(C( O2)CO)O)F)O; C1=CN(C(=O)N=C1N)[C@H]2[C@@ H]([C@H]([C@@H]([C@H](O2)CO)O)F)O; NC1=N C(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C @H](F)[C@H]2O |
4-amino-1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)pyrimidin-2(1H)-one; 4-amino-1-(3-deoxy-3-fluoro-beta-D-glucosyl)pyrimidin-2(1H)-one; 4-amino-1-(3-deoxy-3-fluoro-D-glucosyl)pyrimidin-2(1H)-one; 4-amino-1-(3-deoxy-3-fluoro-glucosyl)pyrimidin-2(1H)-one |
| 22394 | DL0 CHEMBL5274332 |
2 | C25 H19 Cl N2 O2 | InChI=1S/C25H19ClN2O2/c1- 16-7-10-22-21(13-16)27-24 (28(22)19-5-3-2-4-6-19)12 -8-17-15-30-23-11-9-18(26 )14-20(23)25(17)29/h2-7,9 -11,13-15H,8,12H2,1H3; UXCWAAKUKNXUNL-UHFFFAOYSA-N |
Cc1ccc2n(c(CCC3=COc4ccc(Cl)cc4C3=O)nc2c1 )c5ccccc5; Cc1ccc2c(c1)nc(n2c3ccccc3)CCC 4=COc5ccc(cc5C4=O)Cl |
6-chloranyl-3-[2-(5-methyl-1-phenyl-benzimidazol-2-yl)ethyl]chromen-4-one |
| 22395 | DL1 CHEMBL256713 ZINC000029046611 |
4 | C20 H21 N5 O3 | InChI=1S/C20H21N5O3/c1-27 -19-13-14(25-9-11-28-12-1 0-25)5-6-17(19)23-20(26)1 8-4-2-3-15(22-18)16-7-8-2 1-24-16/h2-8,13H,9-12H2,1 H3,(H,21,24)(H,23,26); RAFFLDOJXQAJPF-UHFFFAOYSA-N |
COc1cc(ccc1NC(=O)c2cccc(n2)c3ccn[nH]3)N4 CCOCC4; COc1cc(ccc1NC(=O)c2cccc(n2)c3[nH ]ncc3)N4CCOCC4; C1COCCN1c2ccc(c(c2)OC)NC (=O)c3cccc(n3)c4nncc4 |
N-[2-methoxy-4-(morpholin-4-yl)phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide |
| 22396 | DL2 | 1 | C18 H17 Cl N2 O4 | InChI=1S/C18H17ClN2O4/c19 -13-6-5-12(20-17(13)23)11 -16(22)21-9-7-18(8-10-21) 24-14-3-1-2-4-15(14)25-18 /h1-4,6H,5,7-11H2; PBLFEEIOVIDZSW-UHFFFAOYSA-N |
c1ccc2c(c1)OC3(O2)CCN(CC3)C(=O)CC4=NC(=O )C(=CC4)Cl; ClC1=CCC(=NC1=O)CC(=O)N2CCC3 (CC2)Oc4ccccc4O3 |
5-chloranyl-2-(2-oxidanylidene-2-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-ethyl)-3~{H}-pyridin-6-one |
| 22397 | DL3 CHEMBL4472979 ZINC000584905549 |
1 | C30 H39 Cl N6 O4 S2 | InChI=1S/C30H39ClN6O4S2/c 1-32-30-34-19-16-26(35-30 )22-36(20-24-14-17-33-18- 15-24)42(38,39)28-10-12-2 9(13-11-28)43(40,41)37(27 -4-2-3-5-27)21-23-6-8-25( 31)9-7-23/h6-13,16,19,24, 27,33H,2-5,14-15,17-18,20 -22H2,1H3,(H,32,34,35); FWBBCSKXUXMTJY-UHFFFAOYSA-N |
CNc1nccc(CN(CC2CCNCC2)[S](=O)(=O)c3ccc(c c3)[S](=O)(=O)N(Cc4ccc(Cl)cc4)C5CCCC5)n1 ; CNc1nccc(n1)CN(CC2CCNCC2)S(=O)(=O)c3cc c(cc3)S(=O)(=O)N(Cc4ccc(cc4)Cl)C5CCCC5 |
~{N}1-[(4-chlorophenyl)methyl]-~{N}1-cyclopentyl-~{N}4-[[2-(methylamino)pyrimidin-4-yl]methyl]-~{N}4-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide |
| 22398 | DL4 CHEMBL1232254 ZINC000058631607 |
1 | C27 H42 O3 | InChI=1S/C27H42O3/c1-17(6 -5-7-18(2)25(29)30)22-10- 11-23-21-9-8-19-16-20(28) 12-14-26(19,3)24(21)13-15 -27(22,23)4/h16-18,21-24H ,5-15H2,1-4H3,(H,29,30)/t 17-,18-,21+,22-,23+,24+,2 6+,27-/m1/s1; PSXQJZDFWDKBIP-MNVVPKPGSA-N |
CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2CCC4=CC( =O)CCC34C)C; C[CH](CCC[CH](C)C(O)=O)[CH] 1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC [C]12C; C[C@H](CCC[C@@H](C)C(=O)O)[C@H]1 CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O )CC[C@]34C)C; O=C(O)C(C)CCCC(C)C2CCC1C4C (CCC12C)C3(C(=CC(=O)CC3)CC4)C; C[C@H](CC C[C@@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |
(14beta,17alpha,25R)-3-oxocholest-4-en-26-oic acid |
| 22399 | DL5 ZINC000584905553 |
2 | C17 H19 N8 O18 P3 | InChI=1S/C17H19N8O18P3/c1 8-14-11-15(20-4-19-14)22( 5-21-11)16-13-12(8(40-16) 3-39-46(37,38)43-45(35,36 )6-44(32,33)34)41-17(42-1 3)9(24(28)29)1-7(23(26)27 )2-10(17)25(30)31/h1-2,4- 5,8,12-13,16H,3,6H2,(H,26 ,27)(H,35,36)(H,37,38)(H2 ,18,19,20)(H2,32,33,34)/t 8-,12-,13-,16-/m1/s1; WOUJMFLAWZHYLK-KWDXPJCYSA-N |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(= O)O[P](O)(=O)C[P](O)(O)=O)[C@H]4O[C]5(O[ C@@H]34)C(=C[C@@](C=C5[N+]([O-])=O)=[N+] (O)[O-])[N+]([O-])=O; c1nc(c2c(n1)n(cn2) [C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O)OP (=O)(CP(=O)(O)O)O)OC5(O4)C(=CC(=[N+](O)[ O-])C=C5[N+](=O)[O-])[N+](=O)[O-])N; Nc1 ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P] (O)(=O)C[P](O)(O)=O)[CH]4O[C]5(O[CH]34)C (=C[C](C=C5[N+]([O-])=O)=[N+](O)[O-])[N+ ]([O-])=O; c1nc(c2c(n1)n(cn2)C3C4C(C(O3) COP(=O)(O)OP(=O)(CP(=O)(O)O)O)OC5(O4)C(= CC(=[N+](O)[O-])C=C5[N+](=O)[O-])[N+](=O )[O-])N |
Spiro(2,4,6-trinitrobenzene[1,2a]-O2',O3'-methylene-adenosine (beta,gamma-methylene)triphosphate; TNP-AMPPCP |
| 22400 | DL6 CHEMBL1232255 ZINC000016052027 |
1 | C8 H14 N4 O6 | InChI=1S/C8H14N4O6/c9-12- 10-1-4(14)11-8-7(17)6(16) 5(15)3(2-13)18-8/h3,5-8,1 3,15-17H,1-2H2,(H,11,14)/ t3-,5-,6+,7-,8-/m1/s1; ACLUEOOMMLAETN-RHROMQPHSA-N |
OC[CH]1O[CH](NC(=O)CN=[N+]=[N-])[CH](O)[ CH](O)[CH]1O; C([C@@H]1[C@H]([C@@H]([C@H ]([C@@H](O1)NC(=O)CN=[N+]=[N-])O)O)O)O; C(C1C(C(C(C(O1)NC(=O)CN=[N+]=[N-])O)O)O) O; OC[C@H]1O[C@@H](NC(=O)CN=[N+]=[N-])[C @H](O)[C@@H](O)[C@@H]1O; O=C(NC1OC(C(O)C (O)C1O)CO)C/N=[N+]=[N-] |
N-(azidoacetyl)-beta-D-glucopyranosylamine; 2-AZIDO-N-((2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-2-YL)ACETAMIDE; N-AZIDOACETYL-BETA-D-GLUCOPYRANOSYLAMINE; N-(azidoacetyl)-beta-D-glucosylamine; N-(azidoacetyl)-D-glucosylamine; N-(azidoacetyl)-glucosylamine |