Search Ligand
Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 37201 | PIB ZINC000015569120 |
9 | C17 H32 O16 P2 | InChI=1S/C17H32O16P2/c1-3 -5-10(18)29-7-9(31-11(19) 6-4-2)8-30-35(27,28)33-17 -14(22)12(20)13(21)16(15( 17)23)32-34(24,25)26/h9,1 2-17,20-23H,3-8H2,1-2H3,( H,27,28)(H2,24,25,26)/t9- ,12-,13-,14+,15+,16+,17-/ m0/s1; NKJZZWLREOAJGO-HODIZBBFSA-N |
CCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O) [CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O)O C(=O)CCC; CCCC(=O)OCC(COP(=O)(O)OC1C(C(C (C(C1O)OP(=O)(O)O)O)O)O)OC(=O)CCC; CCCC( =O)OC[C@@H](CO[P@](=O)(O)O[C@H]1[C@@H]([ C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)O)O )O)OC(=O)CCC; CCCC(=O)OC[C@@H](CO[P@@](O )(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@ @H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCC; O=C( OCC(OC(=O)CCC)COP(=O)(OC1C(O)C(O)C(O)C(O P(=O)(O)O)C1O)O)CCC |
2-(BUTANOYLOXY)-1-{[(HYDROXY{[2,3,4,6-TETRAHYDROXY-5-(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL)OXY]METHYL}ETHYL BUTANOATE; D-MYO-PHOSPHATIDYLINOSITOL 3-PHOSPHATED (+)-SN-1,2-DI-O-BUTANOYLGLYCERYL,3-O-PHOSPHO |
| 37202 | PIC CHEMBL99447 DB08397 ZINC000002047327 |
1 | C12 H9 F2 O5 P | InChI=1S/C12H9F2O5P/c13-1 2(14,20(17,18)19)10-4-3-7 -5-9(11(15)16)2-1-8(7)6-1 0/h1-6H,(H,15,16)(H2,17,1 8,19); NKGNOWNPXBURRW-UHFFFAOYSA-N |
FC(F)(c2ccc1c(ccc(c1)C(=O)O)c2)P(=O)(O)O ; c1cc(cc2c1cc(cc2)C(F)(F)P(=O)(O)O)C(=O )O; OC(=O)c1ccc2cc(ccc2c1)C(F)(F)[P](O)( O)=O |
6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALENE-2-CARBOXYLIC ACID |
| 37203 | PID | 198 | C39 H50 O7 | InChI=1S/C39H50O7/c1-26(1 6-17-33-35(4,5)24-32(44-2 8(3)40)25-37(33,8)43)14-1 2-10-11-13-15-27(2)20-31- 21-29(34(42)45-31)18-19-3 9-36(6,7)22-30(41)23-38(3 9,9)46-39/h10-16,18-21,30 ,32,41,43H,22-25H2,1-9H3/ b12-10+,13-11+,19-18+,26- 14+,27-15+,31-20-/t17-,30 -,32-,37+,38+,39-/m0/s1; UYRDHEJRPVSJFM-FROCQLDGSA-N |
CC(=O)O[CH]1CC(C)(C)[C](=[C]=[CH]C(C)=CC =CC=CC=C(C)C=C2OC(=O)C(=C2)C=C[C]34O[C]3 (C)C[CH](O)CC4(C)C)[C](C)(O)C1; CC(=CC=C C=CC=C(C)C=C1C=C(C(=O)O1)C=CC23C(CC(CC2( O3)C)O)(C)C)C=C=C4C(CC(CC4(C)O)OC(=O)C)( C)C; CC(=C\C=C\C=C\C=C(/C)\C=C/1\C=C(C(= O)O1)\C=C\[C@]23C(C[C@@H](C[C@]2(O3)C)O) (C)C)C=C=C4C(C[C@@H](C[C@@]4(C)O)OC(=O)C )(C)C; O=C(OC4CC(\C(=C=C\C(=C\C=C\C=C\C= C(\C=C1/OC(=O)C(=C1)/C=C/C23OC3(C)CC(O)C C2(C)C)C)C)C(O)(C)C4)(C)C)C; CC(=O)O[C@H ]1CC(C)(C)[C](=[C@]=[CH]/C(C)=C/C=C/C=C/ C=C(C)/C=C/2OC(=O)C(=C/2)/C=C/[C@@]34O[C @]3(C)C[C@@H](O)CC4(C)C)[C@](C)(O)C1 |
PERIDININ |
| 37204 | PIE DB02144 |
23 | C43 H80 O13 P | InChI=1S/C43H81O13P/c1-3- 5-7-9-11-13-15-17-18-20-2 2-24-26-28-30-32-37(45)55 -35(34-54-57(51,52)56-43- 41(49)39(47)38(46)40(48)4 2(43)50)33-53-36(44)31-29 -27-25-23-21-19-16-14-12- 10-8-6-4-2/h17-18,35,38-4 3,46-50H,3-16,19-34H2,1-2 H3,(H,51,52)/p-1/b18-17+/ t35-,38-,39-,40+,41-,42-, 43-/m1/s1; PDLAMJKMOKWLAJ-OJERQSHOSA-M |
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([ O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O) O)O)OC(=O)CCCCCCC\C=C\CCCCCCCC; CCCCCCCC CCCCCCCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C( C1O)O)O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC; CC CCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O )O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H]( O)[C@H]1O)OC(=O)CCCCCCC\C=C\CCCCCCCC; O= C(OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)COP([O- ])(=O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCC CCCC; CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P]([ O-])(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH]( O)[CH]1O)OC(=O)CCCCCCCC=CCCCCCCCC |
1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoinositol |
| 37205 | PIF ZINC000150339754 |
4 | C25 H48 O16 P2 | InChI=1S/C25H48O16P2/c1-3 -5-7-9-11-13-18(26)37-15- 17(39-19(27)14-12-10-8-6- 4-2)16-38-43(35,36)41-25- 22(30)20(28)24(21(29)23(2 5)31)40-42(32,33)34/h17,2 0-25,28-31H,3-16H2,1-2H3, (H,35,36)(H2,32,33,34)/t1 7-,20-,21+,22-,23-,24+,25 +/m1/s1; SNIQYSSXZJPPEL-LKTRINTESA-N |
CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC1[C@@ H]([C@H](C([C@H]([C@H]1O)O)OP(=O)(O)O)O) O)OC(=O)CCCCCCC; CCCCCCCC(=O)OC[C@H](CO[ P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H]( O[P](O)(O)=O)[C@H](O)[C@H]1O)OC(=O)CCCCC CC; O=C(OCC(OC(=O)CCCCCCC)COP(=O)(O)OC1C (O)C(O)C(OP(=O)(O)O)C(O)C1O)CCCCCCC; CCC CCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O) OP(=O)(O)O)O)O)OC(=O)CCCCCCC; CCCCCCCC(= O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O )[CH](O[P](O)(O)=O)[CH](O)[CH]1O)OC(=O)C CCCCCC |
(2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate; L-ALPHA-D-MYOPHOSPHATIDYLINOSITOL 4-PHOSPHATE; D(+)SN1,2DI-O-OCTANOYLGLYCERYL |
| 37206 | PIG CHEMBL1235259 DB02327 |
0 | C6 H14 O4 | InChI=1/C6H14O4/c7-1-3-9- 5-6-10-4-2-8/h7-8H,1-6H2; ZIBGPFATKBEMQZ-UHFFFAOYAS |
C(COCCOCCO)O; OCCOCCOCCO | 2-[2-(2-HYDROXY-ETHOXY)-ETHOXY]-ETHANOL |
| 37207 | PIH CHEMBL116296 DB02252 ZINC000001699878 |
5 | C6 H5 I | InChI=1S/C6H5I/c7-6-4-2-1 -3-5-6/h1-5H; SNHMUERNLJLMHN-UHFFFAOYSA-N |
Ic1ccccc1; c1ccc(cc1)I | iodobenzene |
| 37208 | PII ZINC000150344098 |
3 | C42 H81 O13 P | InChI=1S/C42H81O13P/c1-3- 5-7-9-11-13-15-17-19-21-2 3-25-27-29-31-36(44)54-34 (33-53-56(50,51)55-42-40( 48)38(46)37(45)39(47)41(4 2)49)32-52-35(43)30-28-26 -24-22-20-18-16-14-12-10- 8-6-4-2/h34,37-42,45-49H, 3-33H2,1-2H3,(H,50,51)/t3 4-,37-,38-,39+,40-,41-,42 -/m1/s1; QVAGJHIIXLLVCI-KSGPIMHQSA-N |
CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC CCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O; CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC CCCCCCCCCCC)CO[P@](O)(=O)O[C@@H]1[C@H](O )[C@H](O)[C@@H](O)[C@H](O)[C@H]1O; O=C(O CC(OC(=O)CCCCCCCCCCCCCCCC)COP(=O)(OC1C(O )C(O)C(O)C(O)C1O)O)CCCCCCCCCCCCCCC; CCCC CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC CCCCCC)CO[P@@](=O)(O)OC1[C@@H]([C@@H](C( [C@@H]([C@H]1O)O)O)O)O; CCCCCCCCCCCCCCCC C(=O)O[CH](COC(=O)CCCCCCCCCCCCCCC)CO[P]( O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O) [CH]1O |
2-[(HYDROXY{[(2R,3R,5S,6R)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL]OXY}PHOSPHORYL)OXY]-1-[(PALMITOYLOXY)METHYL]ETHYL HEPTADECANOATE |
| 37209 | PIJ | 7 | C42 H81 O13 P | InChI=1S/C42H81O13P/c1-3- 5-7-9-11-13-15-17-19-21-2 3-25-27-29-31-36(44)54-34 (33-53-56(50,51)55-42-40( 48)38(46)37(45)39(47)41(4 2)49)32-52-35(43)30-28-26 -24-22-20-18-16-14-12-10- 8-6-4-2/h34,37-42,45-49H, 3-33H2,1-2H3,(H,50,51)/t3 4-,37-,38-,39+,40+,41-,42 -/m0/s1; QVAGJHIIXLLVCI-XTAHIRAYSA-N |
CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC CCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O; CCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCC CCCCCCCCCCCC)CO[P@](=O)(O)OC1[C@@H]([C@H ](C([C@H]([C@@H]1O)O)O)O)O; O=C(OCC(OC(= O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O) C(O)C(O)C1O)CCCCCCCCCCCCCCC; CCCCCCCCCCC CCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC )CO[P](O)(=O)O[C@@H]1[C@@H](O)[C@H](O)[C @@H](O)[C@H](O)[C@H]1O; CCCCCCCCCCCCCCCC C(=O)O[CH](COC(=O)CCCCCCCCCCCCCCC)CO[P]( O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O) [CH]1O |
[(2S)-1-hexadecanoyloxy-3-[hydroxy-[(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] heptadecanoate |
| 37210 | PIK ZINC000150339449 |
9 | C41 H81 O19 P3 | InChI=1S/C41H81O19P3/c1-3 -5-7-9-11-13-15-17-19-21- 23-25-27-29-34(42)55-31-3 3(57-35(43)30-28-26-24-22 -20-18-16-14-12-10-8-6-4- 2)32-56-63(53,54)60-39-36 (44)37(45)40(58-61(47,48) 49)41(38(39)46)59-62(50,5 1)52/h33,36-41,44-46H,3-3 2H2,1-2H3,(H,53,54)(H2,47 ,48,49)(H2,50,51,52)/t33- ,36+,37-,38-,39+,40+,41+/ m0/s1; HKWJHKSHEWVOSS-MVLQGUJPSA-N |
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C (C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O )CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OC [C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([ C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O) O)O)O)OC(=O)CCCCCCCCCCCCCCC; O=C(OCC(OC( =O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O) C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)CCCCCCCCCC CCCCC; CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P ](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O [P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O)O C(=O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(= O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O )[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH ]1O)OC(=O)CCCCCCCCCCCCCCC |
(2S)-3-{[(R)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dihexadecanoate; PI(4,5)P2 dipalmitoyl (16:0,16:0) |
| 37211 | PIL CHEMBL42126 DB01791 ZINC000000598965 |
6 | C18 H18 Cl2 N2 O3 | InChI=1S/C18H18Cl2N2O3/c1 -24-15-7-6-11(8-16(15)25- 12-4-2-3-5-12)18(23)22-17 -13(19)9-21-10-14(17)20/h 6-10,12H,2-5H2,1H3,(H,21, 22,23); RRRUXBQSQLKHEL-UHFFFAOYSA-N |
COc1ccc(cc1OC2CCCC2)C(=O)Nc3c(cncc3Cl)Cl ; Clc3c(NC(=O)c2ccc(OC)c(OC1CCCC1)c2)c(C l)cnc3; COc1ccc(cc1OC2CCCC2)C(=O)Nc3c(Cl )cncc3Cl |
3-(CYCLOPENTYLOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4-METHOXYBENZAMIDE; PICLAMILAST |
| 37212 | PIM CHEMBL14145 DB03254 ZINC000004692811 |
22 | C9 H8 N2 | InChI=1S/C9H8N2/c1-2-4-8( 5-3-1)9-6-10-7-11-9/h1-7H ,(H,10,11); XHLKOHSAWQPOFO-UHFFFAOYSA-N |
c1ccc(cc1)c2cnc[nH]2; n2cc(c1ccccc1)nc2; [nH]1cncc1c2ccccc2 |
4-PHENYL-1H-IMIDAZOLE |
| 37213 | PIN ZINC000019364835 |
43 | C8 H18 N2 O6 S2 | InChI=1S/C8H18N2O6S2/c11- 17(12,13)7-5-9-1-2-10(4-3 -9)6-8-18(14,15)16/h1-8H2 ,(H,11,12,13)(H,14,15,16); IHPYMWDTONKSCO-UHFFFAOYSA-N |
O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1; C1CN (CCN1CCS(=O)(=O)O)CCS(=O)(=O)O; O[S](=O) (=O)CCN1CCN(CC1)CC[S](O)(=O)=O |
PIPERAZINE-N,N'-BIS(2-ETHANESULFONIC ACID); PIPES; 1,4-PIPERAZINEDIETHANESULFONIC ACID |
| 37214 | PIO ZINC000097972490 |
551 | C25 H49 O19 P3 | InChI=1S/C25H49O19P3/c1-3 -5-7-9-11-13-18(26)39-15- 17(41-19(27)14-12-10-8-6- 4-2)16-40-47(37,38)44-23- 20(28)21(29)24(42-45(31,3 2)33)25(22(23)30)43-46(34 ,35)36/h17,20-25,28-30H,3 -16H2,1-2H3,(H,37,38)(H2, 31,32,33)(H2,34,35,36)/t1 7-,20-,21+,22+,23-,24-,25 -/m1/s1; XLNCEHRXXWQMPK-MJUMVPIBSA-N |
CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1 [C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H ](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCC; CC CCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH]( O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)( O)=O)[CH]1O)OC(=O)CCCCCCC; CCCCCCCC(=O)O CC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O P(=O)(O)O)O)O)OC(=O)CCCCCCC; CCCCCCCC(=O )OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H] ([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)( O)O)O)O)OC(=O)CCCCCCC; O=C(OCC(OC(=O)CCC CCCC)COP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C (OP(=O)(O)O)C1O)CCCCCCC |
[(2R)-2-octanoyloxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate; dioctanoyl l-alpha-phosphatidyl-d-myo-inositol 4,5-diphosphate |
| 37215 | PIP CHEMBL15487 ZINC000001529277 |
0 | C5 H11 N | InChI=1S/C5H11N/c1-2-4-6- 5-3-1/h6H,1-5H2; NQRYJNQNLNOLGT-UHFFFAOYSA-N |
N1CCCCC1; C1CCNCC1 | PIPERIDINE |
| 37216 | PIQ CHEMBL1213271 DB08398 ZINC000001850101 |
2 | C13 H12 N4 | InChI=1S/C13H12N4/c1-17-1 1-7-10(9-5-3-2-4-6-9)8-15 -12(11)16-13(17)14/h2-8H, 1H3,(H2,14,15,16); UQVKZNNCIHJZLS-UHFFFAOYSA-N |
Cn1c2cc(cnc2nc1N)c3ccccc3; Cn1c(N)nc2ncc (cc12)c3ccccc3; n1cc(cc2c1nc(n2C)N)c3ccc cc3 |
2-AMINO-1-METHYL-6-PHENYLIMIDAZO[4,5-B]PYRIDINE |
| 37217 | PIR ZINC000005933433 |
4 | C11 H16 N2 O3 | InChI=1S/C11H16N2O3/c12-7 -3-1-6(2-4-7)9-11(16)10(1 5)8(5-14)13-9/h1-4,8-11,1 3-16H,5,12H2/t8-,9+,10-,1 1+/m1/s1; SQENVZNKXLCDLF-YTWAJWBKSA-N |
c1cc(ccc1C2C(C(C(N2)CO)O)O)N; c1cc(ccc1[ C@H]2[C@@H]([C@@H]([C@H](N2)CO)O)O)N; Nc 1ccc(cc1)[C@@H]2N[C@H](CO)[C@@H](O)[C@H] 2O; Nc1ccc(cc1)[CH]2N[CH](CO)[CH](O)[CH] 2O; OC2C(c1ccc(N)cc1)NC(CO)C2O |
2-(4-AMINO-PHENYL)-5-HYDROXYMETHYL-PYRROLIDINE-3,4-DIOL |
| 37218 | PIS DB02423 |
30 | H3 O6 P2 S | InChI=1S/H4O6P2S/c1-7(2,3 )6-8(4,5)9/h(H2,1,2,3)(H2 ,4,5,9)/p-1; HWTUHTNZLQJJEV-UHFFFAOYSA-M |
OP(=O)(O)O[P@](=O)(O)[S-]; OP(=O)(O)OP(= O)(O)[S-]; O[P](O)(=O)O[P@](O)([S-])=O; O[P](O)(=O)O[P](O)([S-])=O; [S-]P(=O)(O) OP(=O)(O)O |
TRIHYDROGEN THIODIPHOSPHATE; THIOPYROPHOSPHATE |
| 37219 | PIT CHEMBL69863 DB08399 ZINC000000014036 |
46 | C14 H12 O4 | InChI=1S/C14H12O4/c15-11- 5-10(6-12(16)8-11)2-1-9-3 -4-13(17)14(18)7-9/h1-8,1 5-18H/b2-1+; CDRPUGZCRXZLFL-OWOJBTEDSA-N |
Oc1cc(O)cc(\C=C\c2ccc(O)c(O)c2)c1; c1cc( c(cc1C=Cc2cc(cc(c2)O)O)O)O; c1cc(c(cc1\C =C\c2cc(cc(c2)O)O)O)O; Oc1cc(O)cc(C=Cc2c cc(O)c(O)c2)c1; Oc2ccc(\C=C\c1cc(O)cc(O) c1)cc2O |
PICEATANNOL; 4-[(E)-2-(3,5-DIHYDROXYPHENYL)ETHENYL]BENZENE-1,2-DIOL |
| 37220 | PIU CHEMBL1184499 DB04763 ZINC000012504500 |
1 | C16 H21 N2 O2 S | InChI=1S/C16H21N2O2S/c1-1 2-10-13(2)18(14(3)11-12)9 -8-15-4-6-16(7-5-15)21(17 ,19)20/h4-7,10-11H,8-9H2, 1-3H3,(H2,17,19,20)/q+1; UXBCHTZINZNVRG-UHFFFAOYSA-N |
Cc1cc(C)[n+](CCc2ccc(cc2)[S](N)(=O)=O)c( C)c1; O=S(=O)(N)c1ccc(cc1)CC[n+]2c(cc(cc 2C)C)C; Cc1cc([n+](c(c1)C)CCc2ccc(cc2)S( =O)(=O)N)C |
1-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}-2,4,6-TRIMETHYLPYRIDINIUM; 1-N-(4-SULFAMOYLPHENYL-ETHYL)-2,4,6-TRIMETHYLPYRIDINIUM |
| 37221 | PIV CHEMBL322719 ZINC000000007993 |
2 | C5 H10 O2 | InChI=1S/C5H10O2/c1-5(2,3 )4(6)7/h1-3H3,(H,6,7); IUGYQRQAERSCNH-UHFFFAOYSA-N |
CC(C)(C)C(O)=O; CC(C)(C)C(=O)O; O=C(O)C( C)(C)C |
PIVALIC ACID |
| 37222 | PIW CHEMBL275066 ZINC000000160340 |
4 | C9 H8 N2 | InChI=1S/C9H8N2/c1-2-4-9( 5-3-1)11-7-6-10-8-11/h1-8 H; SEULWJSKCVACTH-UHFFFAOYSA-N |
c1ccc(cc1)n2ccnc2; n2ccn(c1ccccc1)c2 | 1-phenyl-1H-imidazole |
| 37223 | PIX DB08400 ZINC000038996622 |
4 | C19 H19 F3 N2 O3 | InChI=1S/C19H19F3N2O3/c20 -19(21,22)15-4-5-17(23-12 -15)27-16-3-1-2-14(11-16) 10-13-6-8-24(9-7-13)18(25 )26/h1-5,11-13H,6-10H2,(H ,25,26); KUEKMTNOUPAOBS-UHFFFAOYSA-N |
FC(F)(F)c1ccc(nc1)Oc2cccc(c2)CC3CCN(C(=O )O)CC3; c1cc(cc(c1)Oc2ccc(cn2)C(F)(F)F)C C3CCN(CC3)C(=O)O; OC(=O)N1CCC(CC1)Cc2ccc c(Oc3ccc(cn3)C(F)(F)F)c2 |
4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid |
| 37224 | PIY CHEMBL14189 ZINC000000333848 |
4 | C9 H8 N2 | InChI=1S/C9H8N2/c1-2-4-8( 5-3-1)9-10-6-7-11-9/h1-7H ,(H,10,11); ZCUJYXPAKHMBAZ-UHFFFAOYSA-N |
c1ccc(cc1)c2[nH]ccn2; n1ccnc1c2ccccc2; [ nH]1ccnc1c2ccccc2 |
2-phenyl-1H-imidazole |
| 37225 | PIZ | 2 | C41 H82 O22 P4 | InChI=1S/C41H82O22P4/c1-3 -5-7-9-11-13-15-17-19-21- 23-25-27-29-34(42)57-31-3 3(59-35(43)30-28-26-24-22 -20-18-16-14-12-10-8-6-4- 2)32-58-67(55,56)63-38-36 (44)39(60-64(46,47)48)41( 62-66(52,53)54)40(37(38)4 5)61-65(49,50)51/h33,36-4 1,44-45H,3-32H2,1-2H3,(H, 55,56)(H2,46,47,48)(H2,49 ,50,51)(H2,52,53,54)/t33- ,36-,37-,38-,39+,40-,41-/ m0/s1; ZSZXYWFCIKKZBT-XMZWCAJNSA-N |
CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O [CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O[P]( O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)C CCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OCC( COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(= O)(O)O)OP(=O)(O)O)O)OC(=O)CCCCCCCCCCCCCC C; CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O) (=O)O[C@@H]1[C@H](O)[C@H](O[P](O)(O)=O)[ C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C @H]1O)OC(=O)CCCCCCCCCCCCCCC; O=C(OCC(OC( =O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(OP (=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)C CCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OC[C @@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([ C@H]1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O) O)OC(=O)CCCCCCCCCCCCCCC |
(2S)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}propane -1,2-diyl dihexadecanoate; PI(3,4,5)P3 dipalmitoyl (16:0, 16:0) |
| 37226 | PJ0 CHEMBL5186479 ZINC000022628281 |
1 | C9 H9 N3 | InChI=1S/C9H9N3/c1-6-5-8- 7(12-9(6)10)3-2-4-11-8/h2 -5H,1H3,(H2,10,12); QRLYUZQZBLJANT-UHFFFAOYSA-N |
Cc1cc2ncccc2nc1N; Cc1cc2c(cccn2)nc1N | 3-methyl-1,5-naphthyridin-2-amine |
| 37227 | PJ1 | 1 | C13 H16 Cl N3 O | InChI=1S/C13H16ClN3O/c1-1 6(12-4-2-11(14)3-5-12)8-1 3(18)9-17-7-6-15-10-17/h2 -7,10,13,18H,8-9H2,1H3/t1 3-/m1/s1; KGEMWOTUFKRWDE-CYBMUJFWSA-N |
CN(CC(Cn1ccnc1)O)c2ccc(cc2)Cl; CN(C[C@@H ](O)Cn1ccnc1)c2ccc(Cl)cc2; CN(C[C@H](Cn1 ccnc1)O)c2ccc(cc2)Cl; CN(C[CH](O)Cn1ccnc 1)c2ccc(Cl)cc2; c1(ccc(cc1)Cl)N(CC(Cn2cc nc2)O)C |
(2R)-1-[(4-chlorophenyl)(methyl)amino]-3-(1H-imidazol-1-yl)propan-2-ol |
| 37228 | PJ2 ZINC000100612358 |
3 | C20 H30 O4 | InChI=1S/C20H30O4/c1-2-3- 6-10-17(21)13-14-18-16(12 -15-19(18)22)9-7-4-5-8-11 -20(23)24/h4,7,12,14-17,2 1H,2-3,5-6,8-11,13H2,1H3, (H,23,24)/b7-4-,18-14-/t1 6-,17-/m0/s1; TUXFWOHFPFBNEJ-WHYHPIPXSA-N |
CCCCC[C@H](O)C\C=C/1[C@@H](C\C=C/CCCC(O) =O)C=CC/1=O; CCCCCC(CC=C1C(C=CC1=O)CC=CC CCC(=O)O)O; CCCCC[C@@H](C/C=C\1/[C@H](C= CC1=O)C/C=C\CCCC(=O)O)O; CCCCC[CH](O)CC= C1[CH](CC=CCCCC(O)=O)C=CC1=O; O=C(O)CCC/ C=C\CC1C=CC(=O)\C1=C/CC(O)CCCCC |
(5Z,12Z,15S)-15-hydroxy-11-oxoprosta-5,9,12-trien-1-oic acid; delta12-prostaglandine J2 |
| 37229 | PJ3 | 0 | C17 H25 N8 O9 P | InChI=1S/C17H25N8O9P/c1-2 3-6-25(13-10(23)14(28)22- 17(19)21-13)15-12(27)11(2 6)9(34-15)4-33-35(31,32)2 4-3-7(20-5-24)2-8(18)16(2 9)30/h3,5,8-9,11-12,15,26 -27H,2,4,6,18H2,1H3,(H,29 ,30)(H,31,32)(H3,19,21,22 ,28)/t8-,9+,11+,12+,15+/m 0/s1; GHFKLICNYXEREV-OPYVMVOTSA-N |
CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C @@H]([C@H](O3)COP(=O)(n4cc(nc4)C[C@@H](C (=O)O)N)O)O)O; CN1CN([C@@H]2O[C@H](CO[P] (O)(=O)n3cnc(C[C@H](N)C(O)=O)c3)[C@@H](O )[C@H]2O)C4=C1C(=O)NC(=N4)N; CN1CN(C2=C1 C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(n4cc(nc 4)CC(C(=O)O)N)O)O)O; CN1CN([CH]2O[CH](CO [P](O)(=O)n3cnc(C[CH](N)C(O)=O)c3)[CH](O )[CH]2O)C4=C1C(=O)NC(=N4)N |
(2~{S})-2-azanyl-3-[1-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]imidazol-4-yl]propanoic acid; 7GMP capped histidine |
| 37230 | PJ4 | 1 | C14 H18 Cl N3 | InChI=1S/C14H18ClN3/c1-17 -6-8-18(9-7-17)14-12-5-3- 2-4-11(12)10-13(15)16-14/ h2-5,14H,6-10H2,1H3; CNZUDFLBFGHIKZ-UHFFFAOYSA-N |
CN1CCN(CC1)C2c3ccccc3CC(=N2)Cl; c12C(N=C (Cl)Cc1cccc2)N3CCN(CC3)C; CN1CCN(CC1)[CH ]2N=C(Cl)Cc3ccccc23; CN1CCN(CC1)[C@H]2N= C(Cl)Cc3ccccc23 |
(1S)-3-chloro-1-(4-methylpiperazin-1-yl)-1,4-dihydroisoquinoline |
| 37231 | PJ5 | 1 | C6 H12 O4 | InChI=1S/C6H12O4/c7-2-3-1 -4(8)6(10)5(3)9/h3-10H,1- 2H2/t3-,4-,5-,6-/m0/s1; PHKHGSSZAJVEQK-BXKVDMCESA-N |
OC[CH]1C[CH](O)[CH](O)[CH]1O; C1C(C(C(C1 O)O)O)CO; C1[C@H]([C@@H]([C@H]([C@H]1O)O )O)CO; OC[C@@H]1C[C@H](O)[C@H](O)[C@H]1O |
(1~{S},2~{S},3~{S},4~{S})-4-(hydroxymethyl)cyclopentane-1,2,3-triol |
| 37232 | PJ6 | 5 | C20 H17 Cl N2 O3 | InChI=1S/C20H17ClN2O3/c1- 25-20(8-9-26-18-7-6-14(21 )10-16(18)20)19(24)23-17- 12-22-11-13-4-2-3-5-15(13 )17/h2-7,10-12H,8-9H2,1H3 ,(H,23,24)/t20-/m0/s1; FRAUGLSYTUOOAF-FQEVSTJZSA-N |
Clc1ccc2OCCC(OC)(c2c1)C(=O)Nc1cncc2ccccc 21; CO[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cnc c4ccccc34; CO[C]1(CCOc2ccc(Cl)cc12)C(=O) Nc3cncc4ccccc34; COC1(CCOc2c1cc(cc2)Cl)C (=O)Nc3cncc4c3cccc4; CO[C@]1(CCOc2c1cc(c c2)Cl)C(=O)Nc3cncc4c3cccc4 |
(4S)-6-chloro-N-(isoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide |
| 37233 | PJ7 | 2 | C5 H5 N O3 | InChI=1S/C5H5NO3/c6-3-1-4 (5(7)8)9-2-3/h1-2H,6H2,(H ,7,8); JZMYAVSMLZDPMH-UHFFFAOYSA-N |
O=C(O)c1occ(N)c1; c1c(coc1C(=O)O)N; Nc1c oc(c1)C(O)=O |
4-aminofuran-2-carboxylic acid |
| 37234 | PJ8 CHEMBL3185332 ZINC000008217397 |
2 | C17 H36 | InChI=1S/C17H36/c1-3-5-7- 9-11-13-15-17-16-14-12-10 -8-6-4-2/h3-17H2,1-2H3; NDJKXXJCMXVBJW-UHFFFAOYSA-N |
CCCCCCCCCCCCCCCCC | heptadecane |
| 37235 | PJA CHEMBL176570 ZINC000001598047 |
1 | C18 H14 O8 | InChI=1S/C18H14O8/c1-7-4- 11(20)10(6-19)15-13(7)18( 23)26-14-8(2)12(24-3)5-9( 17(21)22)16(14)25-15/h4-6 ,20H,1-3H3,(H,21,22); FUCWJKJZOHOLEO-UHFFFAOYSA-N |
O=C(O)c1c2Oc3c(C(=O)Oc2c(c(OC)c1)C)c(cc( O)c3C=O)C; COc1cc(C(O)=O)c2Oc3c(C=O)c(O) cc(C)c3C(=O)Oc2c1C; Cc1cc(c(c2c1C(=O)Oc3 c(c(cc(c3O2)C(=O)O)OC)C)C=O)O |
4-formyl-3-hydroxy-8-methoxy-1,9-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-6-carboxylic acid; Psoromic acid |
| 37236 | PJB | 1 | C17 H16 N4 O4 S | InChI=1S/C17H16N4O4S/c1-2 5-11-6-7-14(22)13(8-11)15 -19-20-17(26)21(15)18-9-1 0-4-2-3-5-12(10)16(23)24/ h2-8,18,22H,9H2,1H3,(H,20 ,26)(H,23,24); OLMZFBBODPIUOT-UHFFFAOYSA-N |
COc1ccc(c(c1)C2=NNC(=S)N2NCc3ccccc3C(=O) O)O; COc1ccc(O)c(c1)C2=NNC(=S)N2NCc3cccc c3C(O)=O |
2-[[[3-(5-methoxy-2-oxidanyl-phenyl)-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl]amino]methyl]benzoic acid |
| 37237 | PJC CHEMBL1235315 ZINC000058650199 |
1 | C22 H16 F3 N5 O3 | InChI=1S/C22H16F3N5O3/c23 -22(24,25)14-10-27-21(30- 7-5-11(31)6-8-30)28-18(14 )17-16(19(32)29-20(17)33) 13-9-26-15-4-2-1-3-12(13) 15/h1-4,9-10,26H,5-8H2,(H ,29,32,33); MYIILBMNTUDZDH-UHFFFAOYSA-N |
c1ccc2c(c1)c(c[nH]2)C3=C(C(=O)NC3=O)c4c( cnc(n4)N5CCC(=O)CC5)C(F)(F)F; FC(F)(F)c1 cnc(nc1C2=C(C(=O)NC2=O)c3c[nH]c4ccccc34) N5CCC(=O)CC5 |
3-(1H-indol-3-yl)-4-[2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrole-2,5-dione |
| 37238 | PJD ZINC000000138587 |
1 | C8 H8 Cl2 O2 S | InChI=1S/C8H8Cl2O2S/c1-13 (11,12)5-6-7(9)3-2-4-8(6) 10/h2-4H,5H2,1H3; YQGFLUVOLNGRET-UHFFFAOYSA-N |
c1(c(cccc1Cl)Cl)CS(C)(=O)=O; CS(=O)(=O)C c1c(cccc1Cl)Cl; C[S](=O)(=O)Cc1c(Cl)cccc 1Cl |
1,3-dichloro-2-[(methylsulfonyl)methyl]benzene |
| 37239 | PJE ZINC000146379090 |
0 | C9 H14 N2 O3 | InChI=1S/C9H14N2O3/c10-7( 1-2-8(12)13)5-6-3-4-11-9( 6)14/h1-2,6-7H,3-5,10H2,( H,11,14)(H,12,13)/b2-1+/t 6-,7+/m0/s1; DGQBDXFRBIXHDR-FJZRIBRESA-N |
N[C@@H](C[C@@H]1CCNC1=O)/C=C/C(O)=O; N[C H](C[CH]1CCNC1=O)C=CC(O)=O; C1CNC(=O)C1C C(C=CC(=O)O)N; C1CNC(=O)[C@@H]1C[C@@H](/ C=C/C(=O)O)N |
(E,4S)-4-azanyl-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoic acid |
| 37240 | PJF CHEMBL5290620 |
14 | C24 H22 Cl N5 O | InChI=1S/C24H22ClN5O/c25- 20-6-4-17(5-7-20)15-30-23 (31)21-16-28(14-19-3-1-2- 18(12-19)13-26)10-8-22(21 )29-11-9-27-24(29)30/h1-7 ,12H,8-11,14-16H2; QFVFQQBTVHHWBZ-UHFFFAOYSA-N |
Clc1ccc(CN2C(=O)C3=C(CCN(Cc4cccc(c4)C#N) C3)N5CCN=C25)cc1; c1cc(cc(c1)C#N)CN2CCC3 =C(C2)C(=O)N(C4=NCCN34)Cc5ccc(cc5)Cl; Cl c1ccc(cc1)CN1C2=NCCN2C=2CCN(Cc3cccc(C#N) c3)CC=2C1=O |
3-{[(10R)-4-[(4-chlorophenyl)methyl]-5-oxo-1,2,4,5,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-7(6H)-yl]methyl}benzonitrile |
| 37241 | PJG | 0 | C12 H22 N2 | InChI=1S/C12H22N2/c13-1-2 -14-12-6-9-3-10(7-12)5-11 (4-9)8-12/h9-11,14H,1-8,1 3H2/t9-,10+,11-,12-; IQMUFNISQFPZJC-CDECOKDKSA-N |
NCCNC12CC3CC(CC(C3)C1)C2; C1C2CC3CC1CC(C 2)(C3)NCCN; C13(CC2CC(CC(C1)C2)C3)NCCN |
N~1~-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]ethane-1,2-diamine |
| 37242 | PJH CHEMBL11978 DB08840 ZINC000000404444 |
2 | C7 H8 N2 O | InChI=1S/C7H8N2O/c1-8-7(1 0)6-3-2-4-9-5-6/h2-5H,1H3 ,(H,8,10); ZYVXHFWBYUDDBM-UHFFFAOYSA-N |
CNC(=O)c1cccnc1 | ~{N}-methylpyridine-3-carboxamide |
| 37243 | PJI | 1 | C40 H57 Cl N3 O3 | InChI=1S/C40H56ClN3O3/c1- 39(2)32-18-10-12-20-34(32 )43(5)36(39)22-17-23-37-4 0(3,4)33-19-11-13-21-35(3 3)44(37)27-15-8-9-24-38(4 5)42-26-29-47-31-30-46-28 -16-7-6-14-25-41/h10-13,1 7-23H,6-9,14-16,24-31H2,1 -5H3/p+1; PMDIAZIQXAWRGJ-UHFFFAOYSA-O |
CC1(c2ccccc2[N+](=C1C=CC=C3C(c4ccccc4N3C )(C)C)CCCCCC(=O)NCCOCCOCCCCCCCl)C; CN\1c 2ccccc2C(C)(C)C\1=C\C=C\C3=[N+](CCCCCC(= O)NCCOCCOCCCCCCCl)c4ccccc4C3(C)C; CN1c2c cccc2C(C)(C)C1=CC=CC3=[N+](CCCCCC(=O)NCC OCCOCCCCCCCl)c4ccccc4C3(C)C; CC1(c2ccccc 2[N+](=C1/C=C/C=C3C(c4ccccc4N3C)(C)C)CCC CCC(=O)NCCOCCOCCCCCCCl)C |
~{N}-[2-[2-(6-chloranylhexoxy)ethoxy]ethyl]-6-[3,3-dimethyl-2-[(~{E})-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]indol-1-ium-1-yl]hexanamide |
| 37244 | PJJ ZINC000098209304 |
0 | C19 H23 N O3 | InChI=1S/C19H23NO3/c20-17 (12-15-9-5-2-6-10-15)18(2 1)13-16(19(22)23)11-14-7- 3-1-4-8-14/h1-10,16-18,21 H,11-13,20H2,(H,22,23)/t1 6-,17+,18+/m1/s1; FXTZKZFWIYSHRP-SQNIBIBYSA-N |
c1ccc(cc1)CC(CC(C(Cc2ccccc2)N)O)C(=O)O; O=C(O)C(Cc1ccccc1)CC(O)C(N)Cc2ccccc2; N[ C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc2cccc c2)C(O)=O; c1ccc(cc1)C[C@H](C[C@@H]([C@H ](Cc2ccccc2)N)O)C(=O)O; N[CH](Cc1ccccc1) [CH](O)C[CH](Cc2ccccc2)C(O)=O |
(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoic acid |
| 37245 | PJK CHEMBL4637220 |
1 | C12 H11 Cl F3 N O2 | InChI=1S/C12H11ClF3NO2/c1 3-10-2-1-8(5-9(10)12(14,1 5)16)17-4-3-7(6-17)11(18) 19/h1-2,5,7H,3-4,6H2,(H,1 8,19)/t7-/m0/s1; XTYYFZCQCKEYKG-ZETCQYMHSA-N |
c1cc(c(cc1N2CCC(C2)C(=O)O)C(F)(F)F)Cl; O C(=O)[CH]1CCN(C1)c2ccc(Cl)c(c2)C(F)(F)F; OC(=O)[C@H]1CCN(C1)c2ccc(Cl)c(c2)C(F)(F )F; c1cc(c(cc1N2CC[C@@H](C2)C(=O)O)C(F)( F)F)Cl |
(3~{S})-1-[4-chloranyl-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid |
| 37246 | PJL | 2 | C6 H7 N O4 | InChI=1S/C6H7NO4/c8-4-2-5 (9)7-3-1-6(10)11/h2-4,8H, 1H2,(H,10,11)/b4-2+,7-3+; FVWUPCWGBLBUEE-JKEDICHKSA-N |
C(/C=N/C(=O)/C=C/O)C(=O)O; O\C=C\C(=O)N= CCC(O)=O; C(C=NC(=O)C=CO)C(=O)O; OC=CC(= O)N=CCC(O)=O |
(3~{E})-3-[(~{E})-3-oxidanylprop-2-enoyl]iminopropanoic acid |
| 37247 | PJM CHEMBL4522116 |
2 | C36 H23 Cl F3 N7 O2 | InChI=1S/C36H23ClF3N7O2/c 37-30-16-24(21-5-8-27(38) 9-6-21)7-10-29(30)32(18-4 7-12-11-41-20-47)44-34(48 )22-1-3-23(4-2-22)35-45-4 6-36(49-35)26-13-25(14-28 (39)15-26)33-31(40)17-42- 19-43-33/h1-17,19-20,32H, 18H2,(H,44,48)/t32-/m0/s1; ZSDQWZVUVIKSDR-YTTGMZPUSA-N |
Fc1ccc(cc1)c2ccc([CH](Cn3ccnc3)NC(=O)c4c cc(cc4)c5oc(nn5)c6cc(F)cc(c6)c7ncncc7F)c (Cl)c2; c1(ncncc1F)c2cc(F)cc(c2)c3oc(nn3 )c4ccc(cc4)C(=O)NC(Cn5ccnc5)c6c(Cl)cc(cc 6)c7ccc(F)cc7; c1cc(ccc1c2nnc(o2)c3cc(cc (c3)F)c4c(cncn4)F)C(=O)N[C@@H](Cn5ccnc5) c6ccc(cc6Cl)c7ccc(cc7)F; c1cc(ccc1c2nnc( o2)c3cc(cc(c3)F)c4c(cncn4)F)C(=O)NC(Cn5c cnc5)c6ccc(cc6Cl)c7ccc(cc7)F; Fc1ccc(cc1 )c2ccc([C@H](Cn3ccnc3)NC(=O)c4ccc(cc4)c5 oc(nn5)c6cc(F)cc(c6)c7ncncc7F)c(Cl)c2 |
N-[(1R)-1-(3-chloro-4'-fluoro[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl}benzamide |
| 37248 | PJN | 1 | C23 H16 N2 O6 | InChI=1S/C23H16N2O6/c26-1 8-9-5-4-8-17(18)24-20(14- 10-12-16(13-11-14)25(30)3 1)19(22(28)23(24)29)21(27 )15-6-2-1-3-7-15/h1-13,20 ,26,28H/t20-/m1/s1; UQZFYWKUHIJIEJ-HXUWFJFHSA-N |
Oc1ccccc1N2[C@H](c3ccc(cc3)[N](=O)=O)C(= C(O)C2=O)C(=O)c4ccccc4; c1ccc(cc1)C(=O)C 2=C(C(=O)N(C2c3ccc(cc3)N(=O)=O)c4ccccc4O )O; Oc1ccccc1N2[CH](c3ccc(cc3)[N](=O)=O) C(=C(O)C2=O)C(=O)c4ccccc4; c1ccc(cc1)C(= O)C2=C(C(=O)N([C@@H]2c3ccc(cc3)N(=O)=O)c 4ccccc4O)O |
(2~{R})-1-(2-hydroxyphenyl)-2-(4-nitrophenyl)-4-oxidanyl-3-(phenylcarbonyl)-2~{H}-pyrrol-5-one |
| 37249 | PJO CHEMBL232201 DB13277 ZINC000003875456 |
2 | C17 H12 I2 O3 | InChI=1S/C17H12I2O3/c1-2- 13-15(10-5-3-4-6-14(10)22 -13)16(20)9-7-11(18)17(21 )12(19)8-9/h3-8,21H,2H2,1 H3; CZCHIEJNWPNBDE-UHFFFAOYSA-N |
CCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)I)O)I; CCc1oc2ccccc2c1C(=O)c3cc(I)c(O)c(I)c3 |
Benziodarone; Amplivix; Dilafurane |
| 37250 | PJP ZINC000000028303 |
1 | C11 H17 N O2 S | InChI=1S/C11H17NO2S/c1-4- 12(5-2)15(13,14)11-8-6-10 (3)7-9-11/h6-9H,4-5H2,1-3 H3; AOJBACHWNDMRQP-UHFFFAOYSA-N |
CCN(CC)S(=O)(=O)c1ccc(cc1)C; CCN(CC)[S]( =O)(=O)c1ccc(C)cc1; CCN(CC)S(c1ccc(cc1)C )(=O)=O |
N,N-diethyl-4-methylbenzene-1-sulfonamide |
| 37251 | PJQ CHEMBL4466522 DB21710 |
11 | C23 H20 Cl F3 N4 O5 | InChI=1S/C23H20ClF3N4O5/c 1-29-19-18(20(33)30(22(29 )34)10-3-11-32)31(13-14-6 -8-15(24)9-7-14)21(28-19) 35-16-4-2-5-17(12-16)36-2 3(25,26)27/h2,4-9,12,32H, 3,10-11,13H2,1H3; PRJHEJGMSOBHTO-UHFFFAOYSA-N |
CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c( Oc4cccc(OC(F)(F)F)c4)nc12; CN1c2c(n(c(n2 )Oc3cccc(c3)OC(F)(F)F)Cc4ccc(cc4)Cl)C(=O )N(C1=O)CCCO |
7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[3-(trifluoromethyloxy)phenoxy]purine-2,6-dione |
| 37252 | PJR | 3 | C24 H40 F2 N3 O8 S | InChI=1S/C24H38F2N3O8S/c1 -13(2)9-18(21(31)28-19(22 (32)38(34,35)36)11-15-5-8 -27-20(15)30)29-23(33)37- 12-16-10-17(16)14-3-6-24( 25,26)7-4-14/h13-19,22,32 H,3-12H2,1-2H3,(H3-2,27,2 8,29,30,31,33,34,35,36)/q -1/p+2/t15-,16+,17+,18-,1 9-,22-/m0/s1; ACNPODIUBZVYHB-WUOGMODZSA-P |
CC(C)C[C@H](NC(=O)OC[C@H]1C[C@@H]1C2CCC( F)(F)CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C @@H](O)[S+](O)(O)=O; CC(C)C[CH](NC(=O)OC [CH]1C[CH]1C2CCC(F)(F)CC2)C(=O)N[CH](C[C H]3CCNC3=O)[CH](O)[S+](O)(O)=O; CC(C)CC( C(=O)NC(CC1CCNC1=O)C(O)[S+](=O)(O)O)NC(= O)OCC2CC2C3CCC(CC3)(F)F; CC(C)C[C@@H](C( =O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)[S+] (=O)(O)O)NC(=O)OC[C@H]2C[C@@H]2C3CCC(CC3 )(F)F |
[(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate |
| 37253 | PJS ZINC000048708335 |
1 | C14 H13 Cl F N3 O | InChI=1S/C14H13ClFN3O/c1- 9-17-7-6-13(18-9)14(20)19 (2)8-10-11(15)4-3-5-12(10 )16/h3-7H,8H2,1-2H3; MOTYBLMYPYOWBD-UHFFFAOYSA-N |
Cc1nccc(n1)C(=O)N(C)Cc2c(cccc2Cl)F; CN(C c1c(F)cccc1Cl)C(=O)c2ccnc(C)n2; Cc1nc(cc n1)C(N(Cc2c(F)cccc2Cl)C)=O |
N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethylpyrimidine-4-carboxamide |
| 37254 | PJT | 1 | C20 H21 N3 O3 S | InChI=1S/C20H21N3O3S/c1-1 3-12-16-17(24)20(25)6-7-2 3(19(20)21-18(16)27-13)15 -4-2-14(3-5-15)22-8-10-26 -11-9-22/h2-5,12,25H,6-11 H2,1H3/t20-/m1/s1; KUIAFBSRBMWQQP-HXUWFJFHSA-N |
Cc1sc2N=C3N(CC[C@@]3(O)C(=O)c2c1)c4ccc(c c4)N5CCOCC5; Cc1cc2c(s1)N=C3[C@](C2=O)(C CN3c4ccc(cc4)N5CCOCC5)O; Cc1sc2N=C3N(CC[ C]3(O)C(=O)c2c1)c4ccc(cc4)N5CCOCC5; Cc1c c2c(s1)N=C3C(C2=O)(CCN3c4ccc(cc4)N5CCOCC 5)O |
(9~{S})-5-methyl-12-(4-morpholin-4-ylphenyl)-9-oxidanyl-4-thia-2,12-diazatricyclo[7.3.0.0^{3,7}]dodeca-1,3(7),5-trien-8-one |
| 37255 | PJU CHEMBL5219830 |
1 | C22 H25 Cl F2 N6 O3 | InChI=1S/C22H25ClF2N6O3/c 23-19-10-17(27-22(26)28-1 9)20-15(11-31(29-20)21(24 )25)9-14-3-1-2-4-18(14)34 -8-6-30-5-7-33-13-16(30)1 2-32/h1-4,10-11,16,21,32H ,5-9,12-13H2,(H2,26,27,28 )/t16-/m1/s1; XVGSKZXXLKUEIO-MRXNPFEDSA-N |
c1ccc(c(c1)Cc2cn(nc2c3cc(nc(n3)N)Cl)C(F) F)OCCN4CCOC[C@H]4CO; Nc1nc(Cl)cc(n1)c2nn (cc2Cc3ccccc3OCCN4CCOC[C@H]4CO)C(F)F; Nc 1nc(Cl)cc(n1)c2nn(cc2Cc3ccccc3OCCN4CCOC[ CH]4CO)C(F)F; c1ccc(c(c1)Cc2cn(nc2c3cc(n c(n3)N)Cl)C(F)F)OCCN4CCOCC4CO |
[(3~{R})-4-[2-[2-[[3-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-1-[bis(fluoranyl)methyl]pyrazol-4-yl]methyl]phenoxy]ethyl]morpholin-3-yl]methanol |
| 37256 | PJV ZINC000052815764 |
1 | C10 H7 Br N2 O | InChI=1S/C10H7BrN2O/c11-8 -4-1-2-5-9(8)14-10-6-3-7- 12-13-10/h1-7H; PESLFQDAIUALFG-UHFFFAOYSA-N |
c1ccc(c(c1)Oc2cccnn2)Br; Brc1ccccc1Oc2cc cnn2; c1(Br)ccccc1Oc2cccnn2 |
3-(2-bromophenoxy)pyridazine |
| 37257 | PJW CHEMBL1616388 |
2 | C12 H8 I | InChI=1S/C12H9I/c1-3-7-11 -9(5-1)10-6-2-4-8-12(10)1 3-11/h1-8,13H; PEWVMQDYYUSPRM-UHFFFAOYSA-N |
c1ccc2c(c1)-c3ccccc3I2; [I]1c2ccccc2c3cc ccc13 |
benzo[b][1]benziodole |
| 37258 | PJX | 4 | C20 H18 Cl N3 O | InChI=1S/C20H18ClN3O/c1-2 4-9-8-16(17-10-14(21)6-7- 19(17)24)20(25)23-18-12-2 2-11-13-4-2-3-5-15(13)18/ h2-7,10-12,16H,8-9H2,1H3, (H,23,25)/t16-/m1/s1; NIZLDWOVHDTVKM-MRXNPFEDSA-N |
Clc1ccc2c(c1)C(CCN2C)C(=O)Nc1cncc2ccccc2 1; CN1CCC(c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3c ccc4; CN1CC[C@@H](C(=O)Nc2cncc3ccccc23)c 4cc(Cl)ccc14; CN1CC[C@H](c2c1ccc(c2)Cl)C (=O)Nc3cncc4c3cccc4; CN1CC[CH](C(=O)Nc2c ncc3ccccc23)c4cc(Cl)ccc14 |
(4R)-6-chloro-N-(isoquinolin-4-yl)-1-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide |
| 37259 | PJY ZINC000000092203 |
1 | C9 H12 N2 O S | InChI=1S/C9H12N2OS/c1-11( 2)9(12)7-5-4-6-10-8(7)13- 3/h4-6H,1-3H3; KORZBTDVYBSAMM-UHFFFAOYSA-N |
CSc1c(cccn1)C(=O)N(C)C; CSc1ncccc1C(=O)N (C)C; CN(C)C(=O)c1cccnc1SC |
N,N-dimethyl-2-(methylsulfanyl)pyridine-3-carboxamide |
| 37260 | PJZ ZINC000263620847 |
1 | C30 H48 O4 | InChI=1S/C30H48O4/c1-4-6- 8-10-12-14-15-16-18-19-21 -23-25-29(31)33-27-28(3)3 4-30(32)26-24-22-20-17-13 -11-9-7-5-2/h6,8,10,12,14 -16,18-19,21,28H,4-5,7,9, 11,13,17,20,22-27H2,1-3H3 /b8-6+,12-10+,15-14+,18-1 6+,21-19+/t28-/m1/s1; ONKSLGBBXPETKB-WGIZECGSSA-N |
CCCCCCCCCCCC(=O)OC(C)COC(=O)CCC=CC=CC=CC =CC=CCC; CCCCCCCCCCCC(=O)OC(C)COC(=O)CC/ C=C/C=C/C=C/C=C/C=C/CC; CCCCCCCCCCCC(=O) O[C@H](C)COC(=O)CC\C=C\C=C\C=C\C=C\C=C\C C; CCCCCCCCCCCC(=O)O[CH](C)COC(=O)CCC=CC =CC=CC=CC=CCC; O=C(OC(C)COC(=O)CC\C=C\C= C\C=C\C=C\C=C\CC)CCCCCCCCCCC |
(2R)-2-(dodecanoyloxy)propyl (4E,6E,8E,10E,12E)-pentadeca-4,6,8,10,12-pentaenoate |
| 37261 | PK0 CHEMBL2177238 ZINC000043176168 |
1 | C19 H14 F3 N3 O3 | InChI=1S/C19H14F3N3O3/c1- 18(12-4-7-14(26)8-5-12)16 (27)25(17(28)24(18)2)13-6 -3-11(10-23)15(9-13)19(20 ,21)22/h3-9,26H,1-2H3/t18 -/m1/s1; IHPVXUVRRPAUIQ-GOSISDBHSA-N |
CN1C(=O)N(c2ccc(C#N)c(c2)C(F)(F)F)C(=O)[ C]1(C)c3ccc(O)cc3; C[C@]1(C(=O)N(C(=O)N1 C)c2ccc(c(c2)C(F)(F)F)C#N)c3ccc(cc3)O; F C(F)(F)c3cc(N2C(=O)N(C)C(c1ccc(O)cc1)(C2 =O)C)ccc3C#N; CC1(C(=O)N(C(=O)N1C)c2ccc( c(c2)C(F)(F)F)C#N)c3ccc(cc3)O; CN1C(=O)N (c2ccc(C#N)c(c2)C(F)(F)F)C(=O)[C@@]1(C)c 3ccc(O)cc3 |
4-[(4R)-4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile |
| 37262 | PK1 CHEMBL2177230 ZINC000095575041 |
1 | C17 H14 Cl2 N2 O2 S | InChI=1S/C17H14Cl2N2O2S/c 1-17(10-3-6-12(22)7-4-10) 15(23)21(16(24)20(17)2)11 -5-8-13(18)14(19)9-11/h3- 9,22H,1-2H3/t17-/m1/s1; YPONBLYNQFHCLA-QGZVFWFLSA-N |
CN1C(=S)N(C(=O)[C@@]1(C)c2ccc(O)cc2)c3cc c(Cl)c(Cl)c3; CN1C(=S)N(C(=O)[C]1(C)c2cc c(O)cc2)c3ccc(Cl)c(Cl)c3; Clc3ccc(N2C(=S )N(C)C(c1ccc(O)cc1)(C2=O)C)cc3Cl; CC1(C( =O)N(C(=S)N1C)c2ccc(c(c2)Cl)Cl)c3ccc(cc3 )O; C[C@]1(C(=O)N(C(=S)N1C)c2ccc(c(c2)Cl )Cl)c3ccc(cc3)O |
(5R)-3-(3,4-dichlorophenyl)-5-(4-hydroxyphenyl)-1,5-dimethyl-2-thioxoimidazolidin-4-one |
| 37263 | PK2 ZINC000039195957 |
2 | C19 H27 N7 O | InChI=1S/C19H27N7O/c1-21- 19-23-14-9-13-15(24-18(20 )26-17(13)27)12(16(14)25- 19)7-8-22-10-11-5-3-2-4-6 -11/h9,11,22H,2-8,10H2,1H 3,(H2,21,23,25)(H3,20,24, 26,27); ZKRVOXSNLYAMLM-UHFFFAOYSA-N |
O=C1c3c(N=C(N)N1)c(c2nc(nc2c3)NC)CCNCC4C CCCC4; CNc1[nH]c2cc3c(c(c2n1)CCNCC4CCCCC 4)N=C(NC3=O)N; CNc1[nH]c2cc3C(=O)NC(=Nc3 c(CCNCC4CCCCC4)c2n1)N |
6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one |
| 37264 | PK3 ZINC000039196469 |
1 | C12 H14 N6 O2 | InChI=1S/C12H14N6O2/c1-14 -12-15-7-4-6-8(16-11(13)1 8-10(6)20)5(2-3-19)9(7)17 -12/h4,19H,2-3H2,1H3,(H2, 14,15,17)(H3,13,16,18,20); VKUWLKQBGXDONE-UHFFFAOYSA-N |
O=C3NC(=Nc2c(c1nc(nc1cc23)NC)CCO)N; CNc1 [nH]c2c(n1)cc3c(c2CCO)N=C(NC3=O)N; CNc1[ nH]c2c(CCO)c3N=C(N)NC(=O)c3cc2n1 |
6-amino-4-(2-hydroxyethyl)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one |
| 37265 | PK4 ZINC000273215815 |
8 | C8 H10 F N O2 S | InChI=1S/C8H10FNO2S/c1-6- 4-3-5-7(8(6)9)13(11,12)10 -2/h3-5,10H,1-2H3; PXJRMCHXJXWNJG-UHFFFAOYSA-N |
Cc1cccc(c1F)S(=O)(=O)NC; CNS(c1c(c(C)ccc 1)F)(=O)=O; CN[S](=O)(=O)c1cccc(C)c1F |
2-fluoro-N,3-dimethylbenzene-1-sulfonamide |
| 37266 | PK5 | 2 | C27 H37 Cl N6 O3 | InChI=1S/C27H37ClN6O3/c1- 3-22-24(34-16-19(28)6-9-2 3(34)30-22)26(36)29-14-18 -4-7-20(8-5-18)32-12-10-2 1(11-13-32)33-15-17(2)25( 35)31-27(33)37/h4-5,7-8,1 5,19,21-24,30H,3,6,9-14,1 6H2,1-2H3,(H,29,36)(H,31, 35,37); ZMLCAZKJSUZKPA-UHFFFAOYSA-N |
CCC1C(N2CC(CCC2N1)Cl)C(=O)NCc3ccc(cc3)N4 CCC(CC4)N5C=C(C(=O)NC5=O)C; CCC1NC2CCC(C l)CN2C1C(=O)NCc3ccc(cc3)N4CCC(CC4)N5C=C( C)C(=O)NC5=O |
2-ethyl-~{N}-[[4-[4-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]piperidin-1-yl]phenyl]methyl]-1,2,3,5,6,7,8,8~{a}-octahydroimidazo[1,2-a]pyridine-3-carboxamide |
| 37267 | PK6 ZINC000000249469 |
4 | C5 H7 N O2 S2 | InChI=1S/C5H7NO2S2/c1-6-1 0(7,8)5-3-2-4-9-5/h2-4,6H ,1H3; CTIGHRXLNNYNGU-UHFFFAOYSA-N |
CNS(=O)(=O)c1cccs1; CN[S](=O)(=O)c1sccc1 | N-methyl-2-thiophenesulfonamide |
| 37268 | PK7 ZINC000000167020 |
1 | C7 H7 Cl F N | InChI=1S/C7H7ClFN/c8-6-3- 5(4-10)1-2-7(6)9/h1-3H,4, 10H2; LQAUXDMGRBWDIU-UHFFFAOYSA-N |
NCc1ccc(F)c(Cl)c1; C(c1ccc(F)c(c1)Cl)N; c1cc(c(cc1CN)Cl)F |
1-(3-chloro-4-fluorophenyl)methanamine |
| 37269 | PK8 | 1 | C5 H4 N O S Zn | InChI=1S/C5H5NOS.Zn/c7-6- 4-2-1-3-5(6)8;/h1-4,8H;/q ;+2/p-1; PURMLSMXFJKREH-UHFFFAOYSA-M |
O1[Zn]Sc2cccc[n+]12; c1cc[n+]2c(c1)S[Zn] O2 |
9-oxa-7-thia-1-azonia-8$l^{2}-zincabicyclo[4.3.0]nona-1,3,5-triene |
| 37270 | PK9 CHEMBL3814075 ZINC000121986305 |
2 | C17 H27 N3 O3 | InChI=1S/C17H27N3O3/c1-17 (2,3)23-16(22)19-11-6-4-5 -9-15(21)20-13-14-8-7-10- 18-12-14/h7-8,10,12H,4-6, 9,11,13H2,1-3H3,(H,19,22) (H,20,21); LDXDSDSWWMTDPA-UHFFFAOYSA-N |
CC(C)(C)OC(=O)NCCCCCC(=O)NCc1cccnc1; O=C (OC(C)(C)C)NCCCCCC(=O)NCc1cccnc1 |
tert-butyl {6-oxo-6-[(pyridin-3-ylmethyl)amino]hexyl}carbamate |
| 37271 | PKA CHEMBL416715 ZINC000003870481 |
4 | C21 H21 Cl N2 O | InChI=1S/C21H21ClN2O/c1-4 -14(2)24(3)21(25)19-13-15 -9-5-6-10-16(15)20(23-19) 17-11-7-8-12-18(17)22/h5- 14H,4H2,1-3H3/t14-/m1/s1; RAVIZVQZGXBOQO-CQSZACIVSA-N |
Clc1ccccc1c3nc(cc2c3cccc2)C(=O)N(C(C)CC) C; CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(n1)c 3ccccc3Cl; CCC(C)N(C)C(=O)c1cc2ccccc2c(n 1)c3ccccc3Cl; CC[CH](C)N(C)C(=O)c1cc2ccc cc2c(n1)c3ccccc3Cl |
N-[(2R)-butan-2-yl]-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide |
| 37272 | PKB CHEMBL188426 ZINC000013582631 |
1 | C20 H17 F3 N6 O2 | InChI=1S/C20H17F3N6O2/c1- 3-31-18-5-4-17-15(11-25-2 9(17)28-18)16-6-7-24-19(2 7-16)26-13-8-12(20(21,22) 23)9-14(10-13)30-2/h4-11H ,3H2,1-2H3,(H,24,26,27); FXUBIYKZSFWJQZ-UHFFFAOYSA-N |
CCOc1ccc2c(cnn2n1)c3ccnc(n3)Nc4cc(cc(c4) OC)C(F)(F)F; CCOc1ccc2n(ncc2c3ccnc(Nc4cc (OC)cc(c4)C(F)(F)F)n3)n1 |
4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-~{N}-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine |
| 37273 | PKC ZINC000038292779 |
0 | C10 H16 N2 O | InChI=1S/C10H16N2O/c11-7- 10(13)9(12)6-8-4-2-1-3-5- 8/h1-5,9-10,13H,6-7,11-12 H2/t9-,10+/m0/s1; GBGREWJCXCRWFB-VHSXEESVSA-N |
NC[C@@H](O)[C@@H](N)Cc1ccccc1; c1ccc(cc1 )CC(C(CN)O)N; c1ccc(cc1)C[C@@H]([C@@H](C N)O)N; NC[CH](O)[CH](N)Cc1ccccc1; OC(C(N )Cc1ccccc1)CN |
(2R,3S)-1,3-diamino-4-phenylbutan-2-ol |
| 37274 | PKD ZINC000005894238 |
1 | C11 H10 Cl N O3 S | InChI=1S/C11H10ClNO3S/c12 -8-3-1-7(2-4-8)10(14)13-6 -17-5-9(13)11(15)16/h1-4, 9H,5-6H2,(H,15,16)/t9-/m1 /s1; SUAAPVQQVPKSHG-SECBINFHSA-N |
c1cc(ccc1C(=O)N2CSC[C@@H]2C(=O)O)Cl; OC( =O)[CH]1CSCN1C(=O)c2ccc(Cl)cc2; C(C1CSCN 1C(c2ccc(cc2)Cl)=O)(O)=O; c1cc(ccc1C(=O) N2CSCC2C(=O)O)Cl; OC(=O)[C@H]1CSCN1C(=O) c2ccc(Cl)cc2 |
(4S)-3-(4-chlorobenzene-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid |
| 37275 | PKE CHEMBL5722987 |
2 | C20 H21 N7 O3 S | InChI=1S/C20H21N7O3S/c1-2 7(31(2,29)30)19-13(4-3-8- 21-19)12-23-17-7-9-22-20( 26-17)24-15-5-6-16-14(10- 15)11-18(28)25-16/h3-10H, 11-12H2,1-2H3,(H,25,28)(H 2,22,23,24,26); BTIZXJFJJCRTBP-UHFFFAOYSA-N |
CN(c1c(cccn1)CNc2ccnc(n2)Nc3ccc4c(c3)CC( =O)N4)S(=O)(=O)C; CN(c1ncccc1CNc2ccnc(Nc 3ccc4NC(=O)Cc4c3)n2)[S](C)(=O)=O |
~{N}-methyl-~{N}-[3-[[[2-[(2-oxidanylidene-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide |
| 37276 | PKF DB01989 |
1 | C36 H52 N6 O9 P | InChI=1S/C36H51N6O9P/c1-2 5(34(45)41-21-12-19-30(41 )35(46)50-2)40-52(48,49)3 1(23-26-13-5-3-6-14-26)39 -32(43)28(17-9-10-20-37)3 8-33(44)29-18-11-22-42(29 )36(47)51-24-27-15-7-4-8- 16-27/h3-8,13-16,25,28-31 H,9-12,17-24,37H2,1-2H3,( H,38,44)(H,39,43)(H2,40,4 8,49)/p+1/t25-,28-,29-,30 -,31+/m0/s1; JVJRALIDWYDPLY-HEPRJOMSSA-O |
COC(=O)[CH]1CCCN1C(=O)[CH](C)N[P](O)(=O) [CH](Cc2ccccc2)NC(=O)[CH](CCCC[NH3+])NC( =O)[CH]3CCCN3C(=O)OCc4ccccc4; C[C@@H](C( =O)N1CCC[C@H]1C(=O)OC)N[P@@](=O)([C@H](C c2ccccc2)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C @@H]3CCCN3C(=O)OCc4ccccc4)O; COC(=O)[C@@ H]1CCCN1C(=O)[C@H](C)N[P@@](O)(=O)[C@H]( Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])NC(=O)[ C@@H]3CCCN3C(=O)OCc4ccccc4; CC(C(=O)N1CC CC1C(=O)OC)NP(=O)(C(Cc2ccccc2)NC(=O)C(CC CC[NH3+])NC(=O)C3CCCN3C(=O)OCc4ccccc4)O; O=C(NC(C(=O)NC(Cc1ccccc1)P(=O)(O)NC(C(= O)N2C(C(=O)OC)CCC2)C)CCCC[NH3+])C4N(C(=O )OCc3ccccc3)CCC4 |
CARBOBENZOXY-PRO-LYS-PHE-Y(PO2)-ALA-PRO-OME |
| 37277 | PKG CHEMBL4642419 |
1 | C28 H28 N4 O3 | InChI=1S/C28H28N4O3/c1-3- 32-25-12-11-23(18(2)27(25 )29-30-32)24(16-26(33)34) 21-10-9-19-13-14-31(17-22 (19)15-21)28(35)20-7-5-4- 6-8-20/h4-12,15,24H,3,13- 14,16-17H2,1-2H3,(H,33,34 )/t24-/m0/s1; AUCYBCJRRYAJGN-DEOSSOPVSA-N |
c12CCN(Cc1cc(cc2)C(c4c(C)c3nnn(c3cc4)CC) CC(O)=O)C(=O)c5ccccc5; CCn1c2ccc(c(c2nn1 )C)[C@@H](CC(=O)O)c3ccc4c(c3)CN(CC4)C(=O )c5ccccc5; CCn1c2ccc(c(c2nn1)C)C(CC(=O)O )c3ccc4c(c3)CN(CC4)C(=O)c5ccccc5; CCn1nn c2c(C)c(ccc12)[CH](CC(O)=O)c3ccc4CCN(Cc4 c3)C(=O)c5ccccc5; CCn1nnc2c(C)c(ccc12)[C @@H](CC(O)=O)c3ccc4CCN(Cc4c3)C(=O)c5cccc c5 |
(3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid |
| 37278 | PKH | 1 | C21 H23 Cl N5 O S | InChI=1S/C21H22ClN5OS/c22 -15-7-12(18-10-24-9-17(25 -18)11-1-2-11)3-5-14(15)2 0(28)26-16-8-13-4-6-19(16 )27(13)21(23)29/h3,5,7,9- 11,13,16,19H,1-2,4,6,8H2, (H3,23,26,28,29)/p+1/t13- ,16+,19+/m0/s1; KZSNYGBGGXEVJT-URKNILKWSA-O |
NC(S)=[N+]1[CH]2CC[CH]1[CH](C2)NC(=O)c3c cc(cc3Cl)c4cncc(n4)C5CC5; c1cc(c(cc1c2cn cc(n2)C3CC3)Cl)C(=O)NC4CC5CCC4[N+]5=C(N) S; N\C(S)=[N+]1\[C@H]2CC[C@@H]1[C@@H](C2 )NC(=O)c3ccc(cc3Cl)c4cncc(n4)C5CC5; N/C( S)=[N+]1/C2CC(NC(=O)c3ccc(cc3Cl)c3cncc(n 3)C3CC3)C1CC2; c1cc(c(cc1c2cncc(n2)C3CC3 )Cl)C(=O)N[C@@H]4C[C@@H]\5CC[C@H]4/[N+]5 =C(\N)/S |
~{N}-[(1~{R},2~{R},4~{S},7~{E})-7-[azanyl(sulfanyl)methylidene]-7$l^{4}-azabicyclo[2.2.1]heptan-2-yl]-2-chloranyl-4-(6-cyclopropylpyrazin-2-yl)benzamide |
| 37279 | PKJ CHEMBL3342402 ZINC000000801901 |
2 | C20 H16 N4 O3 S2 | InChI=1S/C20H16N4O3S2/c1- 12-2-4-13(5-3-12)15-9-28- 19-22-23-20(24(15)19)29-1 0-18(25)21-14-6-7-16-17(8 -14)27-11-26-16/h2-9H,10- 11H2,1H3,(H,21,25); XYXNYQAJSYUYNZ-UHFFFAOYSA-N |
Cc1ccc(cc1)c2csc3nnc(SCC(=O)Nc4ccc5OCOc5 c4)n23; Cc1ccc(cc1)c2csc3n2c(nn3)SCC(=O) Nc4ccc5c(c4)OCO5; O=C(Nc2ccc1OCOc1c2)CSc 3nnc4scc(n34)c5ccc(cc5)C |
N-(1,3-benzodioxol-5-yl)-2-{[5-(4-methylphenyl)[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl}acetamide |
| 37280 | PKK CHEMBL5422596 |
2 | C17 H12 I2 O4 | InChI=1S/C17H12I2O4/c1-2- 13-15(10-4-3-9(20)7-14(10 )23-13)16(21)8-5-11(18)17 (22)12(19)6-8/h3-7,20,22H ,2H2,1H3; YOSYHCQGAMQBMM-UHFFFAOYSA-N |
CCc1oc2cc(O)ccc2c1C(=O)c3cc(I)c(O)c(I)c3 ; CCc1c(c2ccc(cc2o1)O)C(=O)c3cc(c(c(c3)I )O)I |
[3,5-bis(iodanyl)-4-oxidanyl-phenyl]-(2-ethyl-6-oxidanyl-1-benzofuran-3-yl)methanone |
| 37281 | PKL CHEMBL3342393 ZINC000098174436 |
2 | C21 H18 Cl N3 O S | InChI=1S/C21H18ClN3OS/c1- 14-5-7-16(8-6-14)19-13-27 -21-24-12-18(25(19)21)20( 26)23-10-9-15-3-2-4-17(22 )11-15/h2-8,11-13H,9-10H2 ,1H3,(H,23,26); XLEXBEMTJAGGPY-UHFFFAOYSA-N |
Clc1cccc(c1)CCNC(=O)c3cnc4scc(c2ccc(cc2) C)n34; Cc1ccc(cc1)c2csc3n2c(cn3)C(=O)NCC c4cccc(c4)Cl; Cc1ccc(cc1)c2csc3ncc(n23)C (=O)NCCc4cccc(Cl)c4 |
N-[2-(3-chlorophenyl)ethyl]-3-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide |
| 37282 | PKM | 11 | C13 H21 N O10 | InChI=1S/C13H21NO10/c1-5( 16)14-9-8(23-6(2)17)3-13( 22,12(20)21)24-11(9)10(19 )7(18)4-15/h7-11,15,18-19 ,22H,3-4H2,1-2H3,(H,14,16 )(H,20,21)/t7-,8+,9-,10-, 11-,13-/m1/s1; LVBIMVQYUKOENY-CYBLFPARSA-N |
CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)OC (=O)C; CC(=O)N[CH]1[CH](C[C](O)(O[CH]1[C H](O)[CH](O)CO)C(O)=O)OC(C)=O; C(=O)(O)C 1(O)CC(OC(=O)C)C(C(O1)C(C(O)CO)O)NC(C)=O ; CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@ H]([C@@H](CO)O)O)(C(=O)O)O)OC(=O)C; CC(= O)N[C@@H]1[C@H](C[C@@](O)(O[C@H]1[C@H](O )[C@H](O)CO)C(O)=O)OC(C)=O |
4-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid; 4-O-acetyl-5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid; 4-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulosonic acid; 4-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic acid; 4-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-galacto-non-2-ulosonic acid |
| 37283 | PKN CHEMBL79155 ZINC000002570110 |
5 | C5 H5 N O2 | InChI=1S/C5H5NO2/c7-5(8)4 -1-2-6-3-4/h1-3,6H,(H,7,8 ); DOYOPBSXEIZLRE-UHFFFAOYSA-N |
c1c[nH]cc1C(=O)O; OC(=O)c1c[nH]cc1; O=C( O)c1cc[NH]c1 |
1H-pyrrole-3-carboxylic acid |
| 37284 | PKP | 16 | C21 H18 Cl N O3 S | InChI=1S/C21H18ClNO3S/c1- 21(2)10-16(24)19(17(25)11 -21)12-3-6-14(7-4-12)26-2 0-23-15-8-5-13(22)9-18(15 )27-20/h3-9,24H,10-11H2,1 -2H3; POUJNUFBEAPAJW-UHFFFAOYSA-N |
C1C(C)(C)CC(=C(C1=O)c2ccc(cc2)Oc3nc4c(s3 )cc(cc4)Cl)O; CC1(CC(=C(C(=O)C1)c2ccc(cc 2)Oc3nc4ccc(cc4s3)Cl)O)C; CC1(C)CC(=C(C( =O)C1)c2ccc(Oc3sc4cc(Cl)ccc4n3)cc2)O |
4'-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-6-hydroxy-4,4-dimethyl-4,5-dihydro[1,1'-biphenyl]-2(3H)-one |
| 37285 | PKQ CHEMBL1767079 ZINC000038518209 |
2 | C17 H12 Br2 O4 | InChI=1S/C17H12Br2O4/c1-2 -13-15(10-4-3-9(20)7-14(1 0)23-13)16(21)8-5-11(18)1 7(22)12(19)6-8/h3-7,20,22 H,2H2,1H3; FEXBXMFVRKZOOZ-UHFFFAOYSA-N |
CCc1oc2cc(O)ccc2c1C(=O)c3cc(Br)c(O)c(Br) c3; CCc1c(c2ccc(cc2o1)O)C(=O)c3cc(c(c(c3 )Br)O)Br |
[3,5-bis(bromanyl)-4-oxidanyl-phenyl]-(2-ethyl-6-oxidanyl-1-benzofuran-3-yl)methanone |
| 37286 | PKR | 0 | C6 H11 N O2 | InChI=1S/C6H11NO2/c1-7-4- 2-3-5(7)6(8)9/h5H,2-4H2,1 H3,(H,8,9)/t5-/m0/s1; CWLQUGTUXBXTLF-YFKPBYRVSA-N |
CN1CCCC1C(=O)O; CN1CCC[C@H]1C(O)=O; O=C( O)C1N(C)CCC1; CN1CCC[CH]1C(O)=O; C[N@@]1 CCC[C@H]1C(=O)O |
(2S)-1-methylpyrrolidine-2-carbaldehyde |
| 37287 | PKS ZINC000014655970 |
6 | C24 H35 N O3 | InChI=1S/C24H35NO3/c1-8-1 8(4)24(27)19(5)14-17(3)11 -9-10-16(2)12-13-21-20(6) 22(26)15-23(25-21)28-7/h8 -9,11-12,14-15,19,24,27H, 10,13H2,1-7H3,(H,25,26)/b 11-9+,16-12+,17-14+,18-8+ /t19-,24+/m1/s1; RESCEXRHBPSAAM-HWMDAMIQSA-N |
CC(C(O)C(C)=[C@H]C)\C=C(\C=C\CC(=[C@H]Cc 1nc(cc(O)c1C)OC)C)C; C/C=C(\C)/[C@@H]([C @H](C)/C=C(\C)/C=C/C/C(=C/Cc1c(c(cc(n1)O C)O)C)/C)O; COc1cc(O)c(C)c(CC=C(C)CC=CC( C)=C[CH](C)[CH](O)C(C)=CC)n1; COc1cc(O)c (C)c(C/C=C(C)/C/C=C/C(C)=C/[C@@H](C)[C@@ H](O)/C(C)=C/C)n1; CC=C(C)C(C(C)C=C(C)C= CCC(=CCc1c(c(cc(n1)OC)O)C)C)O |
2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraen-1-yl]-6-methoxy-3-methylpyridin-4-ol |
| 37288 | PKT CHEMBL3814877 ZINC000263620672 |
1 | C25 H32 N4 O3 S | InChI=1S/C25H32N4O3S/c1-2 5(2,3)32-24(31)29-20(13-1 9-16-27-22-9-5-4-8-21(19) 22)17-33-12-10-23(30)28-1 5-18-7-6-11-26-14-18/h4-9 ,11,14,16,20,27H,10,12-13 ,15,17H2,1-3H3,(H,28,30)( H,29,31)/t20-/m0/s1; KSORMZFPXQKUAB-FQEVSTJZSA-N |
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2c1cccc2) CSCCC(=O)NCc3cccnc3; O=C(OC(C)(C)C)NC(CS CCC(=O)NCc1cccnc1)Cc3c2ccccc2nc3; CC(C)( C)OC(=O)NC(Cc1c[nH]c2c1cccc2)CSCCC(=O)NC c3cccnc3; CC(C)(C)OC(=O)N[C@H](CSCCC(=O) NCc1cccnc1)Cc2c[nH]c3ccccc23; CC(C)(C)OC (=O)N[CH](CSCCC(=O)NCc1cccnc1)Cc2c[nH]c3 ccccc23 |
tert-butyl [(2S)-1-(1H-indol-3-yl)-3-({3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}sulfanyl)propan-2-yl]carbamate |
| 37289 | PKU CHEMBL4077137 ZINC000004038467 |
2 | C6 H7 Br N2 O | InChI=1S/C6H7BrN2O/c1-8-6 (10)5-2-4(7)3-9-5/h2-3,9H ,1H3,(H,8,10); HQGRBJIXXLIGLE-UHFFFAOYSA-N |
CNC(=O)c1[nH]cc(Br)c1; CNC(=O)c1cc(c[nH] 1)Br |
4-bromanyl-~{N}-methyl-1~{H}-pyrrole-2-carboxamide |
| 37290 | PKV | 4 | C11 H16 B N4 O7 P S | InChI=1S/C11H16BN4O7PS/c1 -9-2-4-11(5-3-9)25(21,22) 13-6-10-7-16(15-14-10)8-1 2(17)23-24(18,19)20/h2-5, 7,13,17H,6,8H2,1H3,(H2,18 ,19,20); YPLPGLUGELKLDN-UHFFFAOYSA-N |
B(Cn1cc(nn1)CNS(=O)(=O)c2ccc(cc2)C)(O)OP (=O)(O)O; Cc1ccc(cc1)[S](=O)(=O)NCc2cn(C B(O)O[P](O)(O)=O)nn2 |
[4-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,3-triazol-1-yl]methyl-phosphonooxy-borinic acid |
| 37291 | PKW | 1 | C17 H15 Cl N4 O2 | InChI=1S/C17H15ClN4O2/c1- 22-9-20-13-7-19-8-14(16(1 3)22)21-17(23)11-4-5-24-1 5-3-2-10(18)6-12(11)15/h2 -3,6-9,11H,4-5H2,1H3,(H,2 1,23)/t11-/m1/s1; BKYVVDKZFPPWFC-LLVKDONJSA-N |
Cn1cnc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c12 ; Cn1cnc2c1c(cnc2)NC(=O)C3CCOc4c3cc(cc4) Cl; Cn1cnc2c1c(cnc2)NC(=O)[C@@H]3CCOc4c3 cc(cc4)Cl; Cn1cnc2cncc(NC(=O)[CH]3CCOc4c cc(Cl)cc34)c12; Cn1cnc2cncc(NC(=O)[C@@H] 3CCOc4ccc(Cl)cc34)c12 |
(4R)-6-chloro-N-(1-methyl-1H-imidazo[4,5-c]pyridin-7-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide |
| 37292 | PKX | 2 | C32 H34 N6 O4 | InChI=1S/C32H34N6O4/c1-19 -13-22(17-33)14-20(2)29(1 9)42-31-25-15-27(40-3)28( 41-4)16-26(25)36-32(37-31 )35-24-9-11-38(12-10-24)1 8-21-5-7-23(8-6-21)30(34) 39/h5-8,13-16,24H,9-12,18 H2,1-4H3,(H2,34,39)(H,35, 36,37); AYMBEDDCWNANIW-UHFFFAOYSA-N |
Cc1cc(cc(c1Oc2c3cc(c(cc3nc(n2)NC4CCN(CC4 )Cc5ccc(cc5)C(=O)N)OC)OC)C)C#N; Cc1cc(C# N)cc(C)c1Oc1nc(nc2cc(OC)c(OC)cc21)NC1CCN (Cc2ccc(cc2)C(N)=O)CC1; COc1cc2nc(NC3CCN (CC3)Cc4ccc(cc4)C(N)=O)nc(Oc5c(C)cc(cc5C )C#N)c2cc1OC |
4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dimethoxyquinazolin-2-yl]amino}piperidin-1-yl)methyl]benzamide |
| 37293 | PKY | 4 | C10 H12 B N4 O6 P | InChI=1S/C10H12BN4O6P/c12 -10(16)8-3-1-2-7(4-8)9-5- 15(14-13-9)6-11(17)21-22( 18,19)20/h1-5,17H,6H2,(H2 ,12,16)(H2,18,19,20); FKHVACRDBKDASW-UHFFFAOYSA-N |
NC(=O)c1cccc(c1)c2cn(CB(O)O[P](O)(O)=O)n n2; B(Cn1cc(nn1)c2cccc(c2)C(=O)N)(O)OP(= O)(O)O |
[4-(3-aminocarbonylphenyl)-1,2,3-triazol-1-yl]methyl-phosphonooxy-borinic acid |
| 37294 | PKZ | 41 | C37 H66 N7 O17 P3 S | InChI=1S/C37H66N7O17P3S/c 1-4-5-6-7-8-9-10-11-12-13 -14-15-16-17-28(46)65-21- 20-39-27(45)18-19-40-35(4 9)32(48)37(2,3)23-58-64(5 5,56)61-63(53,54)57-22-26 -31(60-62(50,51)52)30(47) 36(59-26)44-25-43-29-33(3 8)41-24-42-34(29)44/h24-2 6,30-32,36,47-48H,4-23H2, 1-3H3,(H,39,45)(H,40,49)( H,53,54)(H,55,56)(H2,38,4 1,42)(H2,50,51,52)/t26-,3 0-,31-,32+,36-/m1/s1; MNBKLUUYKPBKDU-BBECNAHFSA-N |
CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C (C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2 cnc3c2ncnc3N)O)OP(=O)(O)O)O; CCCCCCCCCCC CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C) COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]( [C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O; CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH ]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c (N)ncnc23; CCCCCCCCCCCCCCCC(=O)SCCNC(=O) CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P]( O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P] (O)(O)=O)n2cnc3c(N)ncnc23; C(CC(SCCNC(CC NC(C(C(C)(COP(OP(OCC3C(C(C(n2c1ncnc(c1nc 2)N)O3)O)OP(O)(O)=O)(=O)O)(O)=O)C)O)=O)= O)=O)CCCCCCCCCCCCC |
Palmitoyl-CoA |
| 37295 | PL0 CHEMBL14047 ZINC000004276940 |
4 | C7 H9 N3 | InChI=1S/C7H9N3/c8-7(9)10 -6-4-2-1-3-5-6/h1-5H,(H4, 8,9,10); QRJZGVVKGFIGLI-UHFFFAOYSA-N |
NC(=N)Nc1ccccc1; [N@H]=C(Nc1ccccc1)N; [H ]N=C(N)Nc1ccccc1; [H]/N=C(/N)\Nc1ccccc1 |
1-phenylguanidine |
| 37296 | PL1 | 0 | C48 H68 Co N17 O12 S2 | InChI=1S/C48H67N17O10S2.C o.H2O2/c1-22-35(62-42(65- 40(22)51)29(16-33(50)67)5 7-17-28(49)41(52)70)46(74 )64-37(39(69)30-18-53-21- 58-30)47(75)59-25(4)38(68 )23(2)43(71)63-36(26(5)66 )45(73)56-15-12-34-60-32( 20-76-34)48-61-31(19-77-4 8)44(72)55-14-9-13-54-24( 3)27-10-7-6-8-11-27;;1-2/ h6-8,10-11,18-21,23-26,28 -29,36-39,54,57,66,68-69H ,9,12-17,49H2,1-5H3,(H2,5 0,67)(H2,52,70)(H,53,58)( H,55,72)(H,56,73)(H,59,75 )(H,63,71)(H,64,74)(H2,51 ,62,65);;1-2H/q;+2;/p-1/t 23-,24-,25+,26+,28-,29-,3 6-,37-,38-,39-;;/m0../s1; ZRTJCPBCZBKABC-KKVQSTLKSA-M |
C[CH](O)[CH](NC(=O)[CH](C)[CH](O)[CH](C) NC(=O)[CH](NC(=O)c1c(C)c(N)nc([CH](CC(N) =O)NC[CH](N)C(N)=O)[n+]1[Co]OO)[CH](O)c2 c[nH]cn2)C(=O)NCCc3scc(n3)c4scc(n4)C(=O) NCCCN[CH](C)c5ccccc5; O=C(N)C(N)CNC(c1nc (N)c(c([n+]1[Co]OO)C(=O)NC(C(=O)NC(C)C(O )C(C(=O)NC(C(=O)NCCc2nc(cs2)c4nc(C(=O)NC CCNC(c3ccccc3)C)cs4)C(O)C)C)C(O)c5ncnc5) C)CC(=O)N; Cc1c([n+](c(nc1N)[C@H](CC(=O) N)NC[C@@H](C(=O)N)N)[Co]OO)C(=O)N[C@@H]( [C@H](c2c[nH]cn2)O)C(=O)N[C@H](C)[C@H]([ C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCc 3nc(cs3)c4nc(cs4)C(=O)NCCCN[C@@H](C)c5cc ccc5)O; Cc1c([n+](c(nc1N)C(CC(=O)N)NCC(C (=O)N)N)[Co]OO)C(=O)NC(C(c2c[nH]cn2)O)C( =O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCc3nc (cs3)c4nc(cs4)C(=O)NCCCNC(C)c5ccccc5)O; C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[ C@@H](C)NC(=O)[C@@H](NC(=O)c1c(C)c(N)nc( [C@H](CC(N)=O)NC[C@H](N)C(N)=O)[n+]1[Co] OO)[C@@H](O)c2c[nH]cn2)C(=O)NCCc3scc(n3) c4scc(n4)C(=O)NCCCN[C@@H](C)c5ccccc5 |
COBALT (III)-DEGLYCOPEPLEOMYCIN |
| 37297 | PL2 ZINC000016052261 |
14 | C13 H24 N5 O5 P | InChI=1S/C13H24N5O5P/c1-9 -12(19)11(7-16-4-2-3-5-17 -13(14)15)10(6-18-9)8-23- 24(20,21)22/h6,16,19H,2-5 ,7-8H2,1H3,(H4,14,15,17)( H2,20,21,22); SIKJBFNFPRPKQR-UHFFFAOYSA-N |
[H]/N=C(/N)\NCCCCNCc1c(cnc(c1O)C)COP(=O) (O)O; Cc1ncc(CO[P](O)(O)=O)c(CNCCCCNC(N) =N)c1O; [H]N=C(N)NCCCCNCc1c(cnc(c1O)C)CO P(=O)(O)O; O=P(O)(O)OCc1cnc(c(O)c1CNCCCC NC(=[N@H])N)C |
(4-{[(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)AMINO]METHYL}-5-HYDROXY-6-METHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE |
| 37298 | PL3 CHEMBL706 DB09494 ZINC000008214519 |
15 | C16 H34 O | InChI=1S/C16H34O/c1-2-3-4 -5-6-7-8-9-10-11-12-13-14 -15-16-17/h17H,2-16H2,1H3; BXWNKGSJHAJOGX-UHFFFAOYSA-N |
OCCCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCO | HEXADECAN-1-OL |
| 37299 | PL4 ZINC000058660314 |
4 | C15 H24 N3 O9 P | InChI=1S/C15H24N3O9P/c1-8 -13(19)10(9(5-17-8)7-27-2 8(24,25)26)6-18-12(15(22) 23)4-2-3-11(16)14(20)21/h 5,11-12,18-19H,2-4,6-7,16 H2,1H3,(H,20,21)(H,22,23) (H2,24,25,26)/t11-,12-/m0 /s1; AEPLLCAFHXWECU-RYUDHWBXSA-N |
O=C(O)C(N)CCCC(C(=O)O)NCc1c(cnc(c1O)C)CO P(=O)(O)O; Cc1c(c(c(cn1)COP(=O)(O)O)CN[C @@H](CCC[C@@H](C(=O)O)N)C(=O)O)O; Cc1c(c (c(cn1)COP(=O)(O)O)CNC(CCCC(C(=O)O)N)C(= O)O)O; Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](C CC[C@H](N)C(O)=O)C(O)=O)c1O; Cc1ncc(CO[P ](O)(O)=O)c(CN[CH](CCC[CH](N)C(O)=O)C(O) =O)c1O |
(2S,6S)-2-amino-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]heptanedioic acid |
| 37300 | PL5 ZINC000058650202 |
2 | C15 H22 N3 O9 P | InChI=1S/C15H22N3O9P/c1-8 -13(19)10(9(5-17-8)7-27-2 8(24,25)26)6-18-12(15(22) 23)4-2-3-11(16)14(20)21/h 5-6,11-12,19H,2-4,7,16H2, 1H3,(H,20,21)(H,22,23)(H2 ,24,25,26)/b18-6+/t11-,12 -/m0/s1; VHNMKXLQZMEZSG-NTQSYZAISA-N |
O=C(O)C(N)CCCC(/N=C/c1c(cnc(c1O)C)COP(=O )(O)O)C(=O)O; Cc1c(c(c(cn1)COP(=O)(O)O)C =NC(CCCC(C(=O)O)N)C(=O)O)O; Cc1ncc(CO[P] (O)(O)=O)c(C=N[CH](CCC[CH](N)C(O)=O)C(O) =O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\[C @@H](CCC[C@@H](C(=O)O)N)C(=O)O)O; Cc1ncc (CO[P](O)(O)=O)c(C=N[C@@H](CCC[C@H](N)C( O)=O)C(O)=O)c1O |
(2S,6S)-2-amino-6-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}heptanedioic acid |
| 37301 | PL6 ZINC000058651782 |
17 | C13 H17 N2 O9 P | InChI=1S/C13H17N2O9P/c1-7 -12(18)9(8(4-14-7)6-24-25 (21,22)23)5-15-10(13(19)2 0)2-3-11(16)17/h4-5,10,18 H,2-3,6H2,1H3,(H,16,17)(H ,19,20)(H2,21,22,23)/b15- 5+/t10-/m0/s1; ZZRWFCMLYWHYGX-XSFFOXFNSA-N |
Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CCC(O)= O)C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)C =NC(CCC(=O)O)C(=O)O)O; Cc1c(c(c(cn1)COP( =O)(O)O)\C=N\[C@@H](CCC(=O)O)C(=O)O)O; O =C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)CC C(=O)O; Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](C CC(O)=O)C(O)=O)c1O |
(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-glutamic acid |
| 37302 | PL7 DB08401 ZINC000053683126 |
1 | C16 H18 N2 O9 | InChI=1S/C16H18N2O9/c19-1 3(9-26-10-4-2-1-3-5-10)17 -12(16(24)25)8-27-18-11(1 5(22)23)6-7-14(20)21/h1-5 ,12H,6-9H2,(H,17,19)(H,20 ,21)(H,22,23)(H,24,25)/b1 8-11+/t12-/m0/s1; LDNKNKRRFZRLIG-HWQJWEFDSA-N |
OC(=O)CC\C(=N/OC[C@H](NC(=O)COc1ccccc1)C (O)=O)C(O)=O; c1ccc(cc1)OCC(=O)NC(CON=C( CCC(=O)O)C(=O)O)C(=O)O; c1ccc(cc1)OCC(=O )N[C@@H](CO/N=C(\CCC(=O)O)/C(=O)O)C(=O)O ; OC(=O)CCC(=NOC[CH](NC(=O)COc1ccccc1)C( O)=O)C(O)=O; O=C(O)CCC(=N\OCC(C(=O)O)NC( =O)COc1ccccc1)/C(=O)O |
(2E)-2-({(2S)-2-CARBOXY-2-[(PHENOXYACETYL)AMINO]ETHOXY}IMINO)PENTANEDIOIC ACID; PHENYLACETYL LACTIVICIN |
| 37303 | PL8 ZINC000098209305 |
4 | C16 H22 N3 O7 P | InChI=1S/C16H22N3O7P/c1-1 0-15(21)13(11(7-17-10)9-2 6-27(23,24)25)8-18-14-5-4 -12(3-2-6-20)19-16(14)22/ h4-5,7,18,20-21H,2-3,6,8- 9H2,1H3,(H,19,22)(H2,23,2 4,25); DNUFYYJENFLUSM-UHFFFAOYSA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CC=C(NC2=O )CCCO)O; Cc1ncc(CO[P](O)(O)=O)c(CNC2=CC= C(CCCO)NC2=O)c1O; O=C2C(NCc1c(cnc(c1O)C) COP(=O)(O)O)=CC=C(N2)CCCO |
[5-hydroxy-4-({[6-(3-hydroxypropyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate |
| 37304 | PL9 | 0 | C53 H80 O2 | InChI=1S/C53H80O2/c1-40(2 )21-13-22-41(3)23-14-24-4 2(4)25-15-26-43(5)27-16-2 8-44(6)29-17-30-45(7)31-1 8-32-46(8)33-19-34-47(9)3 5-20-36-48(10)37-38-51-39 -52(54)49(11)50(12)53(51) 55/h21,23,25,27,29,31,33, 35,37,39H,13-20,22,24,26, 28,30,32,34,36,38H2,1-12H 3; FKUYMLZIRPABFK-UHFFFAOYSA-N |
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O )C(=C(C)C1=O)C; CC1=C(C(=O)C(=CC1=O)CC=C (C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C (C)CCC=C(C)CCC=C(C)CCC=C(C)C)C; O=C1C(=C C(=O)C(=C1C)C)C\C=C(/C)CC\C=C(/C)CC\C=C( /C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C( /C)CC\C=C(/C)CC\C=C(/C)C |
2,3-DIMETHYL-5-(3,7,11,15,19,23,27,31,35-NONAMETHYL-2,6,10,14,18,22,26,30,34-HEXATRIACONTANONAENYL-2,5-CYCLOHEXADIENE-1,4-DIONE-2,3-DIMETHYL-5-SOLANESYL-1,4-BENZOQUINONE; PLASTOQUINONE 9 |
| 37305 | PLA ZINC000003870760 |
17 | C13 H19 N2 O9 P | InChI=1S/C13H19N2O9P/c1-7 -11(18)9(8(4-14-7)6-24-25 (21,22)23)5-15-13(2,12(19 )20)3-10(16)17/h4,15,18H, 3,5-6H2,1-2H3,(H,16,17)(H ,19,20)(H2,21,22,23)/t13- /m0/s1; ZFKRUCNEKPIDBK-ZDUSSCGKSA-N |
Cc1ncc(CO[P](O)(O)=O)c(CN[C@@](C)(CC(O)= O)C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)C NC(C)(CC(=O)O)C(=O)O)O; Cc1c(c(c(cn1)COP (=O)(O)O)CN[C@@](C)(CC(=O)O)C(=O)O)O; O= C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)(C)CC( =O)O; Cc1ncc(CO[P](O)(O)=O)c(CN[C](C)(CC (O)=O)C(O)=O)c1O |
2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-2-METHYL-SUCCINIC ACID; N-PYRIDOXYL-2-METHYLASPARTIC ACID-5-MONOPHOSPHATE |
| 37306 | PLB CHEMBL1204498 DB08402 ZINC000012358153 |
7 | C18 H11 Cl2 N3 O4 | InChI=1S/C18H11Cl2N3O4/c1 9-10-2-4-12(14(20)8-10)16 (24)23-15-5-3-11(9-13(15) 17(25)26)27-18-21-6-1-7-2 2-18/h1-9H,(H,23,24)(H,25 ,26); VNDRRWBKNSHALL-UHFFFAOYSA-N |
OC(=O)c1cc(Oc2ncccn2)ccc1NC(=O)c3ccc(Cl) cc3Cl; Clc1ccc(c(Cl)c1)C(=O)Nc3c(C(=O)O) cc(Oc2ncccn2)cc3; c1cnc(nc1)Oc2ccc(c(c2) C(=O)O)NC(=O)c3ccc(cc3Cl)Cl |
2-[(2,4-DICHLOROBENZOYL)AMINO]-5-(PYRIMIDIN-2-YLOXY)BENZOIC ACID; 5-(2-PYRIMIDINYLOXY)-2-BENZOYLAMINOBENZOIC ACID |
| 37307 | PLC DB02777 ZINC000014880487 |
0 | C32 H65 N O8 P | InChI=1S/C32H64NO8P/c1-6- 8-10-12-14-16-18-20-22-24 -31(34)38-28-30(29-40-42( 36,37)39-27-26-33(3,4)5)4 1-32(35)25-23-21-19-17-15 -13-11-9-7-2/h30H,6-29H2, 1-5H3/p+1/t30-/m1/s1; IJFVSSZAOYLHEE-SSEXGKCCSA-O |
CCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N +](C)(C)C)OC(=O)CCCCCCCCCCC; O=C(OCC(OC( =O)CCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O) CCCCCCCCCCC; CCCCCCCCCCCC(=O)OC[C@H](CO[ P@@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC CCC; CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N +](C)(C)C)OC(=O)CCCCCCCCCCC; CCCCCCCCCCC C(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C )OC(=O)CCCCCCCCCCC |
DIUNDECYL PHOSPHATIDYL CHOLINE |
| 37308 | PLD | 0 | C50 H101 N O8 P | InChI=1S/C50H100NO8P/c1-6 -8-10-12-14-16-18-20-22-2 4-26-28-30-32-34-36-38-40 -42-49(52)56-46-48(47-58- 60(54,55)57-45-44-51(3,4) 5)59-50(53)43-41-39-37-35 -33-31-29-27-25-23-21-19- 17-15-13-11-9-7-2/h48H,6- 47H2,1-5H3/p+1/t48-/m1/s1; QFFSGJSMHPWZOB-QSCHNALKSA-O |
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@] (=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC CCCCCCCC; O=C(OCC(OC(=O)CCCCCCCCCCCCCCCC CCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCC CCCCCCCCCC; CCCCCCCCCCCCCCCCCCCCC(=O)OCC (COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC CCCCCCCCCCCC; CCCCCCCCCCCCCCCCCCCCC(=O)O C[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)C CCCCCCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCCC CC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C )OC(=O)CCCCCCCCCCCCCCCCCCCC |
di-heneicosanoyl phosphatidyl choline |
| 37309 | PLE CHEMBL40422 DB02386 |
0 | C5 H14 N O3 P | InChI=1S/C5H14NO3P/c1-4(2 )3-5(6)10(7,8)9/h4-5H,3,6 H2,1-2H3,(H2,7,8,9)/t5-/m 1/s1; HGCAUCAWEADMPM-RXMQYKEDSA-N |
CC(C)C[CH](N)[P](O)(O)=O; CC(C)C[C@H](N) P(=O)(O)O; CC(C)CC(N)P(=O)(O)O; CC(C)C[C @H](N)[P](O)(O)=O; O=P(O)(O)C(N)CC(C)C |
[(1R)-1-amino-3-methylbutyl]phosphonic acid |
| 37310 | PLF ZINC000098209307 |
0 | C9 H14 N4 O2 | InChI=1S/C9H14N4O2/c1-6(9 (14)15)13-5-8(11-12-13)7- 3-2-4-10-7/h5-7,10H,2-4H2 ,1H3,(H,14,15)/t6-,7-/m0/ s1; QCMZXGNUTSEEHK-BQBZGAKWSA-N |
CC(C(=O)O)n1cc(nn1)C2CCCN2; O=C(O)C(n1nn c(c1)C2NCCC2)C; C[C@@H](C(=O)O)n1cc(nn1) [C@@H]2CCCN2; C[CH](n1cc(nn1)[CH]2CCCN2) C(O)=O; C[C@H](n1cc(nn1)[C@@H]2CCCN2)C(O )=O |
2-[5-(1-AMINO-2-METHYL-BUTYL)-[1,2,3]TRIAZOL-1-YL]-PROPIONIC ACID |
| 37311 | PLG DB02824 ZINC000002046831 |
276 | C10 H15 N2 O7 P | InChI=1S/C10H15N2O7P/c1-6 -10(15)8(3-11-4-9(13)14)7 (2-12-6)5-19-20(16,17)18/ h2,11,15H,3-5H2,1H3,(H,13 ,14)(H2,16,17,18); FEVQWBMNLWUBTF-UHFFFAOYSA-N |
Cc1ncc(CO[P](O)(O)=O)c(CNCC(O)=O)c1O; O= P(O)(O)OCc1cnc(c(O)c1CNCC(=O)O)C; Cc1c(c (c(cn1)COP(=O)(O)O)CNCC(=O)O)O |
N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE]; N-PYRIDOXYL-GLYCINE-5-MONOPHOSPHATE |
| 37312 | PLH CHEMBL11306 DB08403 |
2 | C18 H27 N3 O4 | InChI=1S/C18H27N3O4/c1-12 (2)9-14(11-16(22)21-25)17 (23)20-15(18(24)19-3)10-1 3-7-5-4-6-8-13/h4-8,12,14 -15,25H,9-11H2,1-3H3,(H,1 9,24)(H,20,23)(H,21,22)/t 14-,15+/m1/s1; MOPRTFSMCQNUCT-CABCVRRESA-N |
CC(C)CC(CC(=O)NO)C(=O)NC(Cc1ccccc1)C(=O) NC; CNC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC( C)C)CC(=O)NO; O=C(NO)CC(C(=O)NC(C(=O)NC) Cc1ccccc1)CC(C)C; CNC(=O)[C@H](Cc1ccccc1 )NC(=O)[C@H](CC(C)C)CC(=O)NO; CC(C)C[C@H ](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N C |
METHYLAMINO-PHENYLALANYL-LEUCYL-HYDROXAMIC ACID |
| 37313 | PLI ZINC000058638361 |
5 | C11 H15 N2 O7 P | InChI=1S/C11H15N2O7P/c1-6 -10(14)9(4-13-7(2)11(15)1 6)8(3-12-6)5-20-21(17,18) 19/h3-4,12,14H,5H2,1-2H3, (H,15,16)(H2,17,18,19)/b9 -4-,13-7+; ADVVJYVQWSKPQC-ZAQQZXBOSA-N |
CC1=C(O)C(=CN=C(C)C(O)=O)C(=CN1)CO[P](O) (O)=O; CC1=C(C(=CN=C(C)C(=O)O)C(=CN1)COP (=O)(O)O)O; CC1=C(/C(=C\N=C(/C)\C(=O)O)/ C(=CN1)COP(=O)(O)O)O; CC1=C(O)C(=C\N=C(C )C(O)=O)/C(=CN1)CO[P](O)(O)=O; O=C(O)/C( =N/C=C1\C(O)=C(NC=C1COP(=O)(O)O)C)C |
(2E)-2-{[(Z)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4(1H)-YLIDENE}METHYL]IMINO}PROPANOIC ACID |
| 37314 | PLJ ZINC000053151192 |
0 | C6 H11 N O2 | InChI=1S/C6H11NO2/c1-9-6( 8)5-3-2-4-7-5/h5,7H,2-4H2 ,1H3/t5-/m0/s1; BLWYXBNNBYXPPL-YFKPBYRVSA-N |
COC(=O)[CH]1CCCN1; COC(=O)C1CCCN1; COC(= O)[C@@H]1CCCN1; O=C(OC)C1NCCC1 |
methyl L-prolinate |
| 37315 | PLK ZINC000098209308 |
5 | C15 H25 N2 O7 P | InChI=1S/C15H25N2O7P/c1-9 (2)4-12(5-14(18)19)17-7-1 3-11(8-24-25(21,22)23)6-1 6-10(3)15(13)20/h6,9,12,1 7,20H,4-5,7-8H2,1-3H3,(H, 18,19)(H2,21,22,23)/t12-/ m1/s1; YMKBKDGGJWGJOL-GFCCVEGCSA-N |
CC(C)C[C@H](CC(O)=O)NCc1c(O)c(C)ncc1CO[P ](O)(O)=O; Cc1c(c(c(cn1)COP(=O)(O)O)CNC( CC(C)C)CC(=O)O)O; O=C(O)CC(NCc1c(cnc(c1O )C)COP(=O)(O)O)CC(C)C; CC(C)C[CH](CC(O)= O)NCc1c(O)c(C)ncc1CO[P](O)(O)=O; Cc1c(c( c(cn1)COP(=O)(O)O)CN[C@H](CC(C)C)CC(=O)O )O |
(3R)-3-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]-5-METHYLHEXANOIC ACID; R-3-amino-5-methylhexanoicacid-pyridoxal-5p-phosphate |
| 37316 | PLL | 33 | C3 H5 Pd | InChI=1S/C3H5.Pd/c1-3-2;/ h3H,1-2H2;; WTWGCTVOVPTEEU-UHFFFAOYSA-N |
[Pd].CCC; C1C2[Pd]1C2; [Pd]21CC1C2 | Palladium(II) allyl complex |
| 37317 | PLM CHEMBL82293 DB03796 ZINC000006072466 |
82 | C16 H32 O2 | InChI=1S/C16H32O2/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-16(17)18/h2-15H2,1H3 ,(H,17,18); IPCSVZSSVZVIGE-UHFFFAOYSA-N |
CCCCCCCCCCCCCCCC(=O)O; O=C(O)CCCCCCCCCCC CCCC; CCCCCCCCCCCCCCCC(O)=O |
PALMITIC ACID |
| 37318 | PLO CHEMBL253363 DB02789 ZINC000003861150 |
7 | C21 H32 O2 | InChI=1S/C21H32O2/c1-13(2 2)17-6-7-18-16-5-4-14-12- 15(23)8-10-20(14,2)19(16) 9-11-21(17,18)3/h4,15-19, 23H,5-12H2,1-3H3/t15-,16- ,17+,18-,19-,20-,21+/m0/s 1; ORNBQBCIOKFOEO-QGVNFLHTSA-N |
CC(=O)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C ]4(C)[CH]3CC[C]12C; CC(=O)C1CCC2C1(CCC3C 2CC=C4C3(CCC(C4)O)C)C; CC(=O)[C@H]1CC[C@ @H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[ C@@H](C4)O)C)C; CC(=O)[C@H]1CC[C@H]2[C@@ H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@] 12C; O=C(C)C2C1(CCC3C(C1CC2)CC=C4C3(CCC( O)C4)C)C |
(3BETA)-3-HYDROXYPREGN-5-EN-20-ONE; PREGNENOLONE |
| 37319 | PLP CHEMBL82202 DB00114 ZINC000001532514 |
3640 | C8 H10 N O6 P | InChI=1S/C8H10NO6P/c1-5-8 (11)7(3-10)6(2-9-5)4-15-1 6(12,13)14/h2-3,11H,4H2,1 H3,(H2,12,13,14); NGVDGCNFYWLIFO-UHFFFAOYSA-N |
Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O; Cc1c(c(c (cn1)COP(=O)(O)O)C=O)O; O=P(O)(O)OCc1cnc (c(O)c1C=O)C |
PYRIDOXAL-5'-PHOSPHATE; VITAMIN B6 Phosphate |
| 37320 | PLQ CHEMBL8320 ZINC000000895247 |
20 | C6 H4 O2 | InChI=1S/C6H4O2/c7-5-1-2- 6(8)4-3-5/h1-4H; AZQWKYJCGOJGHM-UHFFFAOYSA-N |
O=C1C=CC(=O)C=C1; C1=CC(=O)C=CC1=O | 1,4-benzoquinone; cyclohexa-2,5-diene-1,4-dione; QUINONE RING OF THE PLASTOQUINONE 9 |
| 37321 | PLR CHEMBL1235333 ZINC000001656021 |
99 | C8 H12 N O5 P | InChI=1S/C8H12NO5P/c1-5-7 (4-14-15(11,12)13)3-9-6(2 )8(5)10/h3,10H,4H2,1-2H3, (H2,11,12,13); RBCOYOYDYNXAFA-UHFFFAOYSA-N |
Cc1ncc(CO[P](O)(O)=O)c(C)c1O; O=P(O)(O)O Cc1cnc(c(O)c1C)C; Cc1c(cnc(c1O)C)COP(=O) (O)O |
(5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE; 4'-DEOXYPYRIDOXINE PHOSPHATE |
| 37322 | PLS ZINC000002047254 |
76 | C11 H17 N2 O8 P | InChI=1S/C11H17N2O8P/c1-6 -10(15)8(3-13-9(4-14)11(1 6)17)7(2-12-6)5-21-22(18, 19)20/h2,9,13-15H,3-5H2,1 H3,(H,16,17)(H2,18,19,20) /t9-/m0/s1; ODVKKQWXKRZJLG-VIFPVBQESA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CO)C(=O)O)O ; Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CO)C (=O)O)O; O=C(O)C(NCc1c(cnc(c1O)C)COP(=O) (O)O)CO; Cc1ncc(CO[P](O)(O)=O)c(CN[CH](C O)C(O)=O)c1O; Cc1ncc(CO[P](O)(O)=O)c(CN[ C@@H](CO)C(O)=O)c1O |
[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-SERINE; PYRIDOXYL-SERINE-5-MONOPHOSPHATE |
| 37323 | PLT ZINC000038160238 |
4 | C19 H20 N3 O7 P | InChI=1S/C19H20N3O7P/c1-1 1-18(23)15(13(8-20-11)10- 29-30(26,27)28)9-22-17(19 (24)25)6-12-7-21-16-5-3-2 -4-14(12)16/h2-5,7-9,17,2 1,23H,6,10H2,1H3,(H,24,25 )(H2,26,27,28)/b22-9+/t17 -/m0/s1; MFRRQHVPLFTBMS-NUYDQDRBSA-N |
O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(C(=O)O)Cc3 c2ccccc2nc3)C; Cc1c(c(c(cn1)COP(=O)(O)O) C=NC(Cc2c[nH]c3c2cccc3)C(=O)O)O; Cc1c(c( c(cn1)COP(=O)(O)O)\C=N\[C@@H](Cc2c[nH]c3 c2cccc3)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c (C=N[CH](Cc2c[nH]c3ccccc23)C(O)=O)c1O; C c1ncc(CO[P](O)(O)=O)c(C=N[C@@H](Cc2c[nH] c3ccccc23)C(O)=O)c1O |
[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-L-TRYPTOPHANE |
| 37324 | PLU CHEMBL40422 DB02386 ZINC000002047807 |
6 | C5 H14 N O3 P | InChI=1S/C5H14NO3P/c1-4(2 )3-5(6)10(7,8)9/h4-5H,3,6 H2,1-2H3,(H2,7,8,9)/t5-/m 1/s1; HGCAUCAWEADMPM-RXMQYKEDSA-N |
CC(C)C[CH](N)[P](O)(O)=O; CC(C)C[C@H](N) P(=O)(O)O; CC(C)CC(N)P(=O)(O)O; CC(C)C[C @H](N)[P](O)(O)=O; O=P(O)(O)C(N)CC(C)C |
LEUCINE PHOSPHONIC ACID |
| 37325 | PLV ZINC000002047394 |
4 | C12 H19 N2 O8 P | InChI=1S/C12H19N2O8P/c1-7 -11(15)9(4-14-10(6-21-2)1 2(16)17)8(3-13-7)5-22-23( 18,19)20/h3,10,14-15H,4-6 H2,1-2H3,(H,16,17)(H2,18, 19,20)/t10-/m0/s1; DEHSEGNQBACQEW-JTQLQIEISA-N |
COC[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C (O)=O; O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O )O)COC; Cc1c(c(c(cn1)COP(=O)(O)O)CNC(COC )C(=O)O)O; COC[CH](NCc1c(O)c(C)ncc1CO[P] (O)(O)=O)C(O)=O; Cc1c(c(c(cn1)COP(=O)(O) O)CN[C@@H](COC)C(=O)O)O |
N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-O-METHYL-L-SERINE; PYRIDOXYL-(O-METHYL-SERINE)-5-MONOPHOSPHATE |
| 37326 | PLW ZINC000098209309 |
0 | C10 H18 N4 O2 | InChI=1S/C10H18N4O2/c1-4- 6(2)9(11)8-5-12-13-14(8)7 (3)10(15)16/h5-7,9H,4,11H 2,1-3H3,(H,15,16)/t6-,7-, 9-/m0/s1; DLMMPFLEEKGBCE-ZKWXMUAHSA-N |
CCC(C)C(c1cnnn1C(C)C(=O)O)N; CC[C@H](C)[ C@H](N)c1cnnn1[C@@H](C)C(O)=O; CC[C@H](C )[C@@H](c1cnnn1[C@@H](C)C(=O)O)N; O=C(O) C(n1nncc1C(N)C(C)CC)C; CC[CH](C)[CH](N)c 1cnnn1[CH](C)C(O)=O |
(2S)-2-[5-(1S,2S)-(1-AMINO-2-METHYL-BUTYL)-[1,2,3]TRIAZOL-1-YL]-PROPIONIC ACID |
| 37327 | PLX ZINC000058638459 |
1085 | C42 H89 N O8 P | InChI=1S/C42H88NO8P/c1-6- 8-10-12-14-16-18-20-21-23 -25-27-29-31-33-35-42(45) 51-40(39-50-52(46,47)49-3 7-36-43(3,4)5)38-48-41(44 )34-32-30-28-26-24-22-19- 17-15-13-11-9-7-2/h40-42, 44-45H,6-39H2,1-5H3/p+1/t 40-,41+,42+/m1/s1; YVNJQRQLQPWVSQ-IWSHAHEXSA-O |
CCCCCCCCCCCCCCCCC[C@@H](O)O[C@H](CO[C@H] (O)CCCCCCCCCCCCCCC)CO[P@@](O)(=O)OCC[N+] (C)(C)C; CCCCCCCCCCCCCCCCCC(O)OC(COC(CCC CCCCCCCCCCCC)O)COP(=O)(O)OCC[N+](C)(C)C; CCCCCCCCCCCCCCCCC[CH](O)O[CH](CO[CH](O) CCCCCCCCCCCCCCC)CO[P](O)(=O)OCC[N+](C)(C )C; O=P(OCC(OC(O)CCCCCCCCCCCCCCCCC)COC(O )CCCCCCCCCCCCCCC)(OCC[N+](C)(C)C)O; CCCC CCCCCCCCCCCCC[C@@H](O)O[C@H](CO[C@@H](CC CCCCCCCCCCCCC)O)CO[P@](=O)(O)OCC[N+](C)( C)C |
(9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHAOCTACOSANE-6,6,11-TRIOL |
| 37328 | PLY CHEMBL1235338 DB03381 |
0 | C16 H32 O | InChI=1/C16H32O/c1-2-3-4- 5-6-7-8-9-10-11-12-13-14- 15-16-17/h16H,2-15H2,1H3; NIOYUNMRJMEDGI-UHFFFAOYAM |
O=CCCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC=O | PALMITOYL |
| 37329 | PLZ ZINC000013521244 |
14 | C12 H19 N2 O7 P | InChI=1S/C12H19N2O7P/c1-8 -12(17)10(6-13-4-2-3-11(1 5)16)9(5-14-8)7-21-22(18, 19)20/h5,13,17H,2-4,6-7H2 ,1H3,(H,15,16)(H2,18,19,2 0); DOHWOHSLOVXAFH-UHFFFAOYSA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)CNCCCC(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(CNCCCC(O)=O)c1O; O=P(O)(O)OCc1cnc(c(O)c1CNCCCC(=O)O)C |
4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]BUTANOIC ACID |
| 37330 | PM0 | 1 | C53 H72 O24 | InChI=1S/C53H72O24/c1-18- 29(73-34-14-30(43(58)21(4 )69-34)74-33-13-28(55)42( 57)20(3)68-33)12-26-10-25 -11-27-48(67-9)47(62)38(1 9(2)54)50(64)53(27,51(65) 40(25)46(61)39(26)41(18)5 6)77-36-16-32(45(60)23(6) 71-36)75-35-15-31(44(59)2 2(5)70-35)76-37-17-52(8,6 6)49(63)24(7)72-37/h10,12 ,20-24,27-28,30-37,42-45, 48-49,55-63,66H,11,13-17H 2,1-9H3/t20-,21-,22-,23-, 24-,27+,28-,30-,31-,32-,3 3+,34+,35+,36+,37+,42-,43 -,44+,45-,48+,49-,52+,53- /m1/s1; HCTADUCAPFYREF-OFWAWROCSA-N |
Cc1c(cc2cc3c(c(c2c1O)O)C(=O)C4(C(C3)C(C( =C(C4=O)C(=O)C)O)OC)OC5CC(C(C(O5)C)O)OC6 CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)(C)O)OC8C C(C(C(O8)C)O)OC9CC(C(C(O9)C)O)O; Cc1c(cc 2cc3c(c(c2c1O)O)C(=O)[C@]4([C@@H](C3)[C@ @H](C(=C(C4=O)C(=O)C)O)OC)O[C@H]5C[C@H]( [C@@H]([C@H](O5)C)O)O[C@H]6C[C@H]([C@H]( [C@H](O6)C)O)O[C@H]7C[C@]([C@@H]([C@H](O 7)C)O)(C)O)O[C@H]8C[C@H]([C@@H]([C@H](O8 )C)O)O[C@H]9C[C@H]([C@@H]([C@H](O9)C)O)O ; CO[CH]1[CH]2Cc3cc4cc(O[CH]5C[CH](O[CH] 6C[CH](O)[CH](O)[CH](C)O6)[CH](O)[CH](C) O5)c(C)c(O)c4c(O)c3C(=O)[C]2(O[CH]7C[CH] (O[CH]8C[CH](O[CH]9C[C](C)(O)[CH](O)[CH] (C)O9)[CH](O)[CH](C)O8)[CH](O)[CH](C)O7) C(=O)C(=C1O)C(C)=O; CO[C@H]1[C@@H]2Cc3cc 4cc(O[C@H]5C[C@@H](O[C@H]6C[C@@H](O)[C@H ](O)[C@@H](C)O6)[C@H](O)[C@@H](C)O5)c(C) c(O)c4c(O)c3C(=O)[C@]2(O[C@H]7C[C@@H](O[ C@H]8C[C@@H](O[C@H]9C[C@](C)(O)[C@H](O)[ C@@H](C)O9)[C@@H](O)[C@@H](C)O8)[C@H](O) [C@@H](C)O7)C(=O)C(=C1O)C(C)=O; O=C8c4c( cc3cc(OC2OC(C)C(O)C(OC1OC(C)C(O)C(O)C1)C 2)c(c(O)c3c4O)C)CC9C8(OC7OC(C(O)C(OC6OC( C)C(O)C(OC5OC(C)C(O)C(O)(C)C5)C6)C7)C)C( =O)C(C(=O)C)=C(O)C9OC |
premithramycin B; (1S,4aS,12aS)-3-acetyl-9-{[2,6-dideoxy-3-O-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranosyl]oxy} -2,6,7-trihydroxy-1-methoxy-8-methyl-4,5-dioxo-1,5,12,12a-tetrahydrotetracen-4a(4H)-yl 2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-lyxo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D- arabino-hexopyranoside |
| 37331 | PM1 CHEMBL189607 DB04006 |
1 | C21 H13 F2 N3 O2 | InChI=1S/C21H13F2N3O2/c22 -14-7-4-8-15(23)17(14)19( 27)13-9-10-16-25-21(24)18 (26(16)11-13)20(28)12-5-2 -1-3-6-12/h1-11H,24H2; WUGJIPFLBOATGL-UHFFFAOYSA-N |
Fc1cccc(F)c1C(=O)c2ccc3nc(c(n3c2)C(=O)c4 ccccc4)N; c1ccc(cc1)C(=O)c2c(nc3n2cc(cc3 )C(=O)c4c(cccc4F)F)N; Nc1nc2ccc(cn2c1C(= O)c3ccccc3)C(=O)c4c(F)cccc4F |
[2-AMINO-6-(2,6-DIFLUORO-BENZOYL)-IMIDAZO[1,2-A]PYRIDIN-3-YL]-PHENYL-METHANONE |
| 37332 | PM2 DB04764 ZINC000012080875 |
6 | C26 H29 N3 O | InChI=1S/C26H29N3O/c27-17 -21-7-4-8-24(15-21)23-11- 13-29(14-12-23)26(30)25-1 6-22(18-28-19-25)10-9-20- 5-2-1-3-6-20/h1-8,15-16,1 8-19,23H,9-14,17,27H2; CCLHROFBSWWOQO-UHFFFAOYSA-N |
O=C(c1cc(cnc1)CCc2ccccc2)N4CCC(c3cccc(c3 )CN)CC4; c1ccc(cc1)CCc2cc(cnc2)C(=O)N3CC C(CC3)c4cccc(c4)CN; NCc1cccc(c1)C2CCN(CC 2)C(=O)c3cncc(CCc4ccccc4)c3 |
1-[3-(1-{[5-(2-PHENYLETHYL)PYRIDIN-3-YL]CARBONYL}PIPERIDIN-4-YL)PHENYL]METHANAMINE; [4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL- PYRIDIN-3-YL)-METHANONE |
| 37333 | PM3 ZINC000001550959 |
0 | C10 H14 N O5 P | InChI=1S/C10H14NO5P/c11-9 (10(12)13)5-7-1-3-8(4-2-7 )6-17(14,15)16/h1-4,9H,5- 6,11H2,(H,12,13)(H2,14,15 ,16)/t9-/m0/s1; SAQLLHDEEMZENJ-VIFPVBQESA-N |
O=C(O)C(N)Cc1ccc(cc1)CP(=O)(O)O; c1cc(cc c1CC(C(=O)O)N)CP(=O)(O)O; c1cc(ccc1C[C@@ H](C(=O)O)N)CP(=O)(O)O; N[CH](Cc1ccc(C[P ](O)(O)=O)cc1)C(O)=O; N[C@@H](Cc1ccc(C[P ](O)(O)=O)cc1)C(O)=O |
2-AMINO-3-(4-PHOSPHONOMETHYL-PHENYL)-PROPIONIC ACID |
| 37334 | PM4 DB08404 ZINC000053683128 |
2 | C17 H33 N2 O7 P S | InChI=1S/C17H33N2O7PS/c1- 4-5-6-7-14(21)28-11-10-18 -13(20)8-9-19-16(23)15(22 )17(2,3)12-26-27(24)25/h1 5,22,27H,4-12H2,1-3H3,(H, 18,20)(H,19,23)(H,24,25)/ t15-/m0/s1; RXYQLYCKZTXHTF-HNNXBMFYSA-N |
CCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP( =O)O)O; CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H ](C(C)(C)CO[P@H](=O)O)O; CCCCCC(=O)SCCNC (=O)CCNC(=O)[C@H](O)C(C)(C)CO[PH](O)=O; CCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C )CO[PH](O)=O; O=C(SCCNC(=O)CCNC(=O)C(O)C (C)(C)COP(=O)O)CCCCC |
S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HEXANETHIOATE |
| 37335 | PM5 DB08405 ZINC000053683133 |
2 | C18 H35 N2 O7 P S | InChI=1S/C18H35N2O7PS/c1- 4-5-6-7-8-15(22)29-12-11- 19-14(21)9-10-20-17(24)16 (23)18(2,3)13-27-28(25)26 /h16,23,28H,4-13H2,1-3H3, (H,19,21)(H,20,24)(H,25,2 6)/t16-/m0/s1; IPSBILXXAVXCDA-INIZCTEOSA-N |
CCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP (=O)O)O; CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@ @H](C(C)(C)CO[P@H](=O)O)O; O=C(SCCNC(=O) CCNC(=O)C(O)C(C)(C)COP(=O)O)CCCCCC; CCCC CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)C O[PH](O)=O; CCCCCCC(=O)SCCNC(=O)CCNC(=O) [CH](O)C(C)(C)CO[PH](O)=O |
S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HEPTANETHIOATE |
| 37336 | PM6 CHEMBL1425 DB01033 ZINC000004658290 |
6 | C5 H4 N4 S | InChI=1S/C5H4N4S/c10-5-3- 4(7-1-6-3)8-2-9-5/h1-2H,( H2,6,7,8,9,10); GLVAUDGFNGKCSF-UHFFFAOYSA-N |
c1[nH]c2c(n1)c(ncn2)S; Sc1ncnc2[nH]cnc12 ; n2c1c(ncn1)c(nc2)S |
9H-purine-6-thiol; 6-Mercaptopurine |
| 37337 | PM7 CHEMBL461324 ZINC000040392159 |
14 | C21 H25 N3 O | InChI=1S/C21H25N3O/c1-19( 2)16-11-21-8-5-9-24(21)12 -20(16,23-18(21)25)10-14- 13-6-3-4-7-15(13)22-17(14 )19/h3-4,6-7,16,22H,5,8-1 2H2,1-2H3,(H,23,25)/t16-, 20+,21-/m0/s1; LBTZXCFDJFHPMI-DQLDELGASA-N |
CC1(C)[C@@H]2C[C@]34CCCN3C[C@@]2(Cc5c1[n H]c6ccccc56)NC4=O; N2C(=O)C61CCCN1CC23C( C(c5c(C3)c4c(cccc4)n5)(C)C)C6; CC1(C)[CH ]2C[C]34CCCN3C[C]2(Cc5c1[nH]c6ccccc56)NC 4=O; CC1(c2c(c3ccccc3[nH]2)C[C@]45[C@H]1 C[C@@]6(CCCN6C4)C(=O)N5)C; CC1(c2c(c3ccc cc3[nH]2)CC45C1CC6(CCCN6C4)C(=O)N5)C |
(5aS,12aS,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one; premalbrancheamide E |
| 37338 | PM8 ZINC000058660945 |
15 | C21 H41 N2 O7 P S | InChI=1S/C21H41N2O7PS/c1- 4-5-6-7-8-9-10-11-18(25)3 2-15-14-22-17(24)12-13-23 -20(27)19(26)21(2,3)16-30 -31(28)29/h19,26,31H,4-16 H2,1-3H3,(H,22,24)(H,23,2 7)(H,28,29)/t19-/m0/s1; BPRKYNVKIAROET-IBGZPJMESA-N |
CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C (C)(C)CO[PH](O)=O; O=C(SCCNC(=O)CCNC(=O) C(O)C(C)(C)COP(=O)O)CCCCCCCCC; CCCCCCCCC C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)O) O; CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H] (C(C)(C)CO[P@H](=O)O)O; CCCCCCCCCC(=O)SC CNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[PH](O)=O |
S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) DECANETHIOATE |
| 37339 | PM9 ZINC000058638491 |
2 | C13 H19 N2 O7 P S | InChI=1S/C13H19N2O7PS/c1- 8-12(16)10(6-15-11(13(17) 18)3-4-24-2)9(5-14-8)7-22 -23(19,20)21/h5-6,14,16H, 3-4,7H2,1-2H3,(H,17,18)(H 2,19,20,21)/b10-6-,15-11+; UNHRYMFMFMQCNK-JNVWRRHBSA-N |
CC1=C(/C(=C\N=C(/CCSC)\C(=O)O)/C(=CN1)CO P(=O)(O)O)O; CSCCC(=NC=C1C(=C(C)NC=C1CO[ P](O)(O)=O)O)C(O)=O; CC1=C(C(=CN=C(CCSC) C(=O)O)C(=CN1)COP(=O)(O)O)O; CSCCC(=N\C= C1/C(=C(C)NC=C1CO[P](O)(O)=O)O)C(O)=O; O =C(O)/C(=N/C=C1\C(O)=C(NC=C1COP(=O)(O)O) C)CCSC |
(2E)-2-{[(Z)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4(1H)-YLIDENE}METHYL]IMINO}-4-(METHYLSULFANYL)BUTANOIC ACID |
| 37340 | PMA CHEMBL1235346 DB02749 ZINC000000391925 |
4 | C10 H6 O8 | InChI=1S/C10H6O8/c11-7(12 )3-1-4(8(13)14)6(10(17)18 )2-5(3)9(15)16/h1-2H,(H,1 1,12)(H,13,14)(H,15,16)(H ,17,18); CYIDZMCFTVVTJO-UHFFFAOYSA-N |
OC(=O)c1cc(C(O)=O)c(cc1C(O)=O)C(O)=O; O= C(O)c1cc(c(cc1C(=O)O)C(=O)O)C(=O)O; c1c( c(cc(c1C(=O)O)C(=O)O)C(=O)O)C(=O)O |
PYROMELLITIC ACID |
| 37341 | PMB DB02983 |
14 | C6 H5 Hg O3 S | InChI=1S/C6H5O3S.Hg/c7-10 (8,9)6-4-2-1-3-5-6;/h2-5H ,(H,7,8,9);; KQAOIKIZSJJTII-UHFFFAOYSA-N |
c1cc(ccc1S(=O)(=O)O)[Hg]; O[S](=O)(=O)c1 ccc([Hg])cc1; [Hg]c1ccc(cc1)S(=O)(=O)O |
PARA-MERCURY-BENZENESULFONIC ACID |
| 37342 | PMC CHEMBL354773 DB04406 |
24 | C7 H8 N O5 P | InChI=1S/C7H8NO5P/c9-7(10 )6-5(2-1-3-8-6)4-14(11,12 )13/h1-3H,4H2,(H,9,10)(H2 ,11,12,13); ROSWJUKEABEPFJ-UHFFFAOYSA-N |
OC(=O)c1ncccc1C[P](O)(O)=O; O=C(O)c1nccc c1CP(=O)(O)O; c1cc(c(nc1)C(=O)O)CP(=O)(O )O |
3-(PHOSPHONOMETHYL)PYRIDINE-2-CARBOXYLIC ACID |
| 37343 | PMD CHEMBL301769 DB08406 ZINC000002043425 |
1 | C21 H17 N7 | InChI=1S/C21H17N7/c22-19- 18-20(27-21(23)26-19)24-1 1-15(25-18)12-28-16-7-3-1 -5-13(16)9-10-14-6-2-4-8- 17(14)28/h1-11H,12H2,(H4, 22,23,24,26,27); NXCCIJQEAKMFGW-UHFFFAOYSA-N |
n1cc(nc2c1nc(nc2N)N)CN5c3ccccc3C=Cc4c5cc cc4; c1ccc2c(c1)C=Cc3ccccc3N2Cc4cnc5c(n4 )c(nc(n5)N)N; Nc1nc(N)c2nc(CN3c4ccccc4C= Cc5ccccc35)cnc2n1 |
[N-(2,4-DIAMINOPTERIDIN-6-YL)-METHYL]-DIBENZ[B,F]AZEPINE |
| 37344 | PME CHEMBL171679 DB00168 ZINC000001532132 |
4 | C14 H18 N2 O5 | InChI=1S/C14H18N2O5/c1-21 -14(20)11(7-9-5-3-2-4-6-9 )16-13(19)10(15)8-12(17)1 8/h2-6,10-11H,7-8,15H2,1H 3,(H,16,19)(H,17,18)/t10- ,11-/m0/s1; IAOZJIPTCAWIRG-QWRGUYRKSA-N |
COC(=O)[CH](Cc1ccccc1)NC(=O)[CH](N)CC(O) =O; COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]( N)CC(O)=O; COC(=O)C(Cc1ccccc1)NC(=O)C(CC (=O)O)N; O=C(O)CC(N)C(=O)NC(C(=O)OC)Cc1c cccc1; COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H ](CC(=O)O)N |
N-L-ALPHA-ASPARTYL L-PHENYLALANINE 1-METHYL ESTER; ASPARTAME |
| 37345 | PMF CHEMBL190503 ZINC000008220691 |
3 | C7 H7 F O2 S | InChI=1S/C7H7FO2S/c8-11(9 ,10)6-7-4-2-1-3-5-7/h1-5H ,6H2; YBYRMVIVWMBXKQ-UHFFFAOYSA-N |
c1ccc(cc1)CS(=O)(=O)F; F[S](=O)(=O)Cc1cc ccc1; O=S(F)(=O)Cc1ccccc1 |
phenylmethylsulfonyl fluoride; PMSF |
| 37346 | PMG DB04765 ZINC000012504501 |
4 | C14 H21 N2 O9 P | InChI=1S/C14H21N2O9P/c1-8 -12(19)10(9(5-15-8)7-25-2 6(22,23)24)6-16-14(2,13(2 0)21)4-3-11(17)18/h5,16,1 9H,3-4,6-7H2,1-2H3,(H,17, 18)(H,20,21)(H2,22,23,24) /t14-/m0/s1; CNIVMJHNGQZEAY-AWEZNQCLSA-N |
Cc1ncc(CO[P](O)(O)=O)c(CN[C@@](C)(CCC(O) =O)C(O)=O)c1O; Cc1ncc(CO[P](O)(O)=O)c(CN [C](C)(CCC(O)=O)C(O)=O)c1O; Cc1c(c(c(cn1 )COP(=O)(O)O)CN[C@@](C)(CCC(=O)O)C(=O)O) O; O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)( C)CCC(=O)O; Cc1c(c(c(cn1)COP(=O)(O)O)CNC (C)(CCC(=O)O)C(=O)O)O |
N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-2-METHYL-L-GLUTAMIC ACID; N-PYRIDOXYL-2-METHYL-L-GLUTAMIC ACID-5'-MONOPHOSPHATE |
| 37347 | PMH DB03097 ZINC000002046808 |
8 | C11 H14 N3 O7 P | InChI=1S/C11H14N3O7P/c1-6 -10(15)8(3-13-9-5-20-14-1 1(9)16)7(2-12-6)4-21-22(1 7,18)19/h2,5,13,15H,3-4H2 ,1H3,(H,14,16)(H2,17,18,1 9); PXWFNGNWQUPGPJ-UHFFFAOYSA-N |
O=P(O)(O)OCc1c(c(O)c(nc1)C)CNc2conc2O; C c1c(c(c(cn1)COP(=O)(O)O)CNc2conc2O)O; Cc 1ncc(CO[P](O)(O)=O)c(CNc2conc2O)c1O |
(5-HYDROXY-4-{[(3-HYDROXYISOXAZOL-4-YL)AMINO]METHYL}-6-METHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE; PMP-HYDROXYISOXAZOLE; PYRIDOXAMINE-5-PHOSPHATE-HYDROXYISOXAZOLE |
| 37348 | PMI ZINC000013525586 |
16 | C9 H12 N O3 P | InChI=1S/C9H12NO3P/c10-9( 14(11,12)13)5-7-3-1-2-4-8 (7)6-9/h1-4H,5-6,10H2,(H2 ,11,12,13); YJFRDRWPYDVEIH-UHFFFAOYSA-N |
NC1(Cc2ccccc2C1)[P](O)(O)=O; O=P(O)(O)C2 (N)Cc1ccccc1C2; c1ccc2c(c1)CC(C2)(N)P(=O )(O)O |
(2-AMINO-2,3-DIHYDRO-1H-INDEN-2-YL)PHOSPHONIC ACID; 2-AMINOINDAN-2-PHOSPHONIC ACID |
| 37349 | PMJ CHEMBL1809211 ZINC000003925356 |
4 | C23 H32 N8 O4 S | InChI=1S/C23H32N8O4S/c24- 21(25)18-10-8-16(9-11-18) 13-29-20(32)14-30-22(33)1 9(7-4-12-28-23(26)27)31-3 6(34,35)15-17-5-2-1-3-6-1 7/h1-3,5-6,8-11,19,31H,4, 7,12-15H2,(H3,24,25)(H,29 ,32)(H,30,33)(H4,26,27,28 )/t19-/m1/s1; MVMUALCRWZYTQR-LJQANCHMSA-N |
NC(=N)NCCC[C@@H](N[S](=O)(=O)Cc1ccccc1)C (=O)NCC(=O)NCc2ccc(cc2)C(N)=N; c1ccc(cc1 )CS(=O)(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NCc 2ccc(cc2)C(=N)N; NC(=N)NCCC[CH](N[S](=O) (=O)Cc1ccccc1)C(=O)NCC(=O)NCc2ccc(cc2)C( N)=N; [H]/N=C(/c1ccc(cc1)CNC(=O)CNC(=O)[ C@@H](CCCN/C(=N/[H])/N)NS(=O)(=O)Cc2cccc c2)\\N; O=S(=O)(NC(C(=O)NCC(=O)NCc1ccc(C (=[N@H])N)cc1)CCCNC(=[N@H])N)Cc2ccccc2 |
N~2~-(benzylsulfonyl)-D-arginyl-N-(4-carbamimidoylbenzyl)glycinamide |
| 37350 | PMK ZINC000213029846 |
1 | C32 H67 O4 P | InChI=1S/C32H67O4P/c1-7-8 -9-10-11-17-28(2)18-12-19 -29(3)20-13-21-30(4)22-14 -23-31(5)24-15-25-32(6)26 -16-27-36-37(33,34)35/h28 -32H,7-27H2,1-6H3,(H2,33, 34,35)/t28-,29+,30+,31+,3 2-/m1/s1; WLNOCCJMGSEDAT-GCIGRYLYSA-N |
CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C CCOP(=O)(O)O; O=P(OCCCC(CCCC(C)CCCC(C)CC CC(C)CCCC(C)CCCCCCC)C)(O)O; CCCCCCC[CH]( C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH]( C)CCCO[P](O)(O)=O; CCCCCCC[C@@H](C)CCC[C @H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C) CCCOP(=O)(O)O; CCCCCCC[C@@H](C)CCC[C@H]( C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCCO [P](O)(O)=O |
(4R,8S,16S,20R)-4,8,12,16,20-pentamethylheptacosyl dihydrogen phosphate |
| 37351 | PML CHEMBL1235351 DB01856 ZINC000001529489 |
11 | C7 H12 O4 | InChI=1S/C7H12O4/c8-6(9)4 -2-1-3-5-7(10)11/h1-5H2,( H,8,9)(H,10,11); WLJVNTCWHIRURA-UHFFFAOYSA-N |
OC(=O)CCCCCC(O)=O; O=C(O)CCCCCC(=O)O; C( CCC(=O)O)CCC(=O)O |
PIMELIC ACID |
| 37352 | PMM CHEMBL1159902 DB03592 ZINC000005973848 |
9 | C7 H8 N5 O5 P | InChI=1S/C7H8N5O5P/c8-7-1 1-5-4(6(13)12-7)10-3(1-9- 5)2-17-18(14,15)16/h1H,2H 2,(H2,14,15,16)(H3,8,9,11 ,12,13); AJXFJEHKGGCFNM-UHFFFAOYSA-N |
NC1=Nc2ncc(CO[P](O)(O)=O)nc2C(=O)N1; c1c (nc2c(n1)N=C(NC2=O)N)COP(=O)(O)O; O=P(O) (O)OCc1nc2C(=O)NC(=Nc2nc1)N |
PTERIN-6-YL-METHYL-MONOPHOSPHATE |
| 37353 | PMN CHEMBL411278 DB08407 ZINC000029050726 |
4 | C24 H27 N O7 | InChI=1S/C24H27NO7/c1-22( 7-6-17(28)25-18-14(26)4-3 -13(19(18)29)21(30)31)16( 27)5-8-24-10-12-9-15(20(2 2)24)32-23(12,2)11-24/h3- 5,8,12,15,20,26,29H,6-7,9 -11H2,1-2H3,(H,25,28)(H,3 0,31)/t12-,15+,20+,22-,23 +,24+/m1/s1; CSOMAHTTWTVBFL-OFBLZTNGSA-N |
C[C]12C[C]34C[CH]1C[CH](O2)[CH]3[C](C)(C CC(=O)Nc5c(O)ccc(C(O)=O)c5O)C(=O)C=C4; C [C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C (=O)C=C4)(C)CCC(=O)Nc5c(ccc(c5O)C(=O)O)O )O2; CC12CC34CC1CC(C3C(C(=O)C=C4)(C)CCC( =O)Nc5c(ccc(c5O)C(=O)O)O)O2; O=C(O)c1c(O )c(c(O)cc1)NC(=O)CCC4(C(=O)C=CC53CC2(OC( CC2C3)C45)C)C; C[C@]12C[C@]34C[C@H]1C[C@ H](O2)[C@H]3[C@](C)(CCC(=O)Nc5c(O)ccc(C( O)=O)c5O)C(=O)C=C4 |
PLATENSIMYCIN |
| 37354 | PMO DB04176 ZINC000005889652 |
1 | C13 H17 N2 O8 P | InChI=1S/C13H17N2O8P/c1-2 1-7-2-3-9-8(4-7)14-6-15(9 )13-12(17)11(16)10(23-13) 5-22-24(18,19)20/h2-4,6,1 0-13,16-17H,5H2,1H3,(H2,1 8,19,20)/t10-,11-,12-,13+ /m1/s1; VYUPJUKSTVHSQI-LPWJVIDDSA-N |
O=P(O)(O)OCC3OC(n2cnc1cc(OC)ccc12)C(O)C3 O; COc1ccc2c(c1)ncn2C3C(C(C(O3)COP(=O)(O )O)O)O; COc1ccc2n(cnc2c1)[CH]3O[CH](CO[P ](O)(O)=O)[CH](O)[CH]3O; COc1ccc2c(c1)nc n2[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)( O)O)O)O; COc1ccc2n(cnc2c1)[C@H]3O[C@H](C O[P](O)(O)=O)[C@@H](O)[C@H]3O |
N1-(5'-PHOSPHO-ALPHA-RIBOSYL)-5-METHOXYBENZIMIDAZOLE; PHOSPORIC ACID MONO-[3,4-DIHYDROXY-5-(5-METHOXY-BENZOIMIDAZOL-1-YL)-TETRAHYDRO-FURAN-2-YLMETHYL] ESTER |
| 37355 | PMP CHEMBL1235353 DB02142 ZINC000001532708 |
329 | C8 H13 N2 O5 P | InChI=1S/C8H13N2O5P/c1-5- 8(11)7(2-9)6(3-10-5)4-15- 16(12,13)14/h3,11H,2,4,9H 2,1H3,(H2,12,13,14); ZMJGSOSNSPKHNH-UHFFFAOYSA-N |
O=P(O)(O)OCc1cnc(c(O)c1CN)C; Cc1c(c(c(cn 1)COP(=O)(O)O)CN)O; Cc1ncc(CO[P](O)(O)=O )c(CN)c1O |
4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE; PYRIDOXAMINE-5'-PHOSPHATE |
| 37356 | PMQ ZINC000011535717 |
2 | C8 H9 N O2 | InChI=1S/C8H9NO2/c10-8(11 )9-6-7-4-2-1-3-5-7/h1-5,9 H,6H2,(H,10,11); RRIWSQXXBIFKQM-UHFFFAOYSA-N |
OC(=O)NCc1ccccc1; c1ccc(cc1)CNC(=O)O; O= C(O)NCc1ccccc1 |
benzylcarbamic acid |
| 37357 | PMR | 79 | C35 H32 Mg N4 O5 | InChI=1S/C35H34N4O5.Mg/c1 -8-19-15(3)22-12-24-17(5) 21(10-11-28(40)41)32(38-2 4)30-31(35(43)44-7)34(42) 29-18(6)25(39-33(29)30)14 -27-20(9-2)16(4)23(37-27) 13-26(19)36-22;/h8,12-14, 31H,1,9-11H2,2-7H3,(H3,36 ,37,38,39,40,41,42);/q;+4 /p-2/b22-12-,23-13-,24-12 -,25-14-,26-13-,27-14-,32 -30-;/t31-;/m1./s1; ZHFORNQMLKGQNN-KKNVGXODSA-L |
CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2c1cc7n5c8 c(c9[n+]6c(c4)C(=C9CCC(=O)O)C)C(C(=O)c8c 7C)C(=O)OC)C)C=C)C; CCC1=C(c2cc3c(c(c4n3 [Mg]56[n+]2c1cc7n5c8c(c9[n+]6c(c4)C(=C9C CC(=O)O)C)[C@H](C(=O)c8c7C)C(=O)OC)C)C=C )C; CCC1=C(C)C2=[N+]3C1=Cc4n5c6C(=C7C(=C (C)C8=[N+]7[Mg]35[N]9C(=C8)C(=C(C=C)C9=C 2)C)CCC(O)=O)[CH](C(=O)OC)C(=O)c6c4C; CC C1=C(C)C2=[N@+]3C1=Cc4n5c6C(=C7C(=C(C)C8 =[N@+]7[Mg]35[N@]9C(=C8)C(=C(C=C)C9=C2)C )CCC(O)=O)[C@@H](C(=O)OC)C(=O)c6c4C |
Protochlorophyllide |
| 37358 | PMS CHEMBL1171433 DB03297 ZINC000001593155 |
0 | C7 H8 O3 S | InChI=1S/C7H8O3S/c8-11(9, 10)6-7-4-2-1-3-5-7/h1-5H, 6H2,(H,8,9,10); NIXKBAZVOQAHGC-UHFFFAOYSA-N |
c1ccc(cc1)CS(=O)(=O)O; O=S(=O)(O)Cc1cccc c1; O[S](=O)(=O)Cc1ccccc1 |
phenylmethanesulfonic acid |
| 37359 | PMT ZINC000016051552 |
5 | C18 H30 N4 O15 P2 | InChI=1S/C18H30N4O15P2/c1 -18(2,8-35-38(29,30)31)14 (26)15(27)20-5-3-11(23)37 -39(32,33)34-7-9-12(24)13 (25)16(36-9)22-6-4-10(19) 21-17(22)28/h4,6,9,12-14, 16,24-26H,3,5,7-8H2,1-2H3 ,(H,20,27)(H,32,33)(H2,19 ,21,28)(H2,29,30,31)/t9-, 12-,13-,14+,16-/m1/s1; JURRMAHLXBVXRF-FIEZRUJPSA-N |
CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O) O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2 C=CC(=NC2=O)N; CC(C)(COP(=O)(O)O)[C@H](C (=O)NCCC(=O)O[P@@](=O)(O)OC[C@@H]1[C@H]( [C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O; C C(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O )O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@ H]1O)N2C=CC(=NC2=O)N; O=P(O)(O)OCC(C)(C) C(O)C(=O)NCCC(=O)OP(=O)(O)OCC2OC(N1C(=O) N=C(N)C=C1)C(O)C2O; CC(C)(COP(=O)(O)O)C( C(=O)NCCC(=O)OP(=O)(O)OCC1C(C(C(O1)N2C=C C(=NC2=O)N)O)O)O |
PHOSPHORIC ACID MONO-[3-(3-{[5-(4-AMINO-2-OXO-2H-PYRIMIDIN-1-YL)-3,4- DIHYDROXY-TETRAHYDRO-FURAN-2- YLMETHOXY]-HYDROXY-PHOSPHORYLOXY}-3-OXO-PROPYLCARBAMOYL)-3-HYDROXY-2,2- DIMETHYL-PROPYL] ESTER; 4'-PHOSPHOPANTOTHENOYL- CYTIDINE-5'-MONOPHOSPHATE |
| 37360 | PMU CHEMBL1800452 ZINC000072109034 |
1 | C17 H22 N4 O3 | InChI=1S/C17H22N4O3/c1-9( 2)12-6-13(20-17(18)19-12) 11-5-10(3-4-14(11)22)21-7 -15(23)16(24)8-21/h3-6,9, 15-16,22-24H,7-8H2,1-2H3, (H2,18,19,20)/t15-,16-/m0 /s1; VIUGBRHEHAGOFV-HOTGVXAUSA-N |
CC(C)c1cc(nc(n1)N)c2cc(ccc2O)N3CC(C(C3)O )O; CC(C)c1cc(nc(N)n1)c2cc(ccc2O)N3C[C@H ](O)[C@@H](O)C3; CC(C)c1cc(nc(N)n1)c2cc( ccc2O)N3C[CH](O)[CH](O)C3; CC(C)c1cc(nc( n1)N)c2cc(ccc2O)N3C[C@@H]([C@H](C3)O)O; n1c(cc(nc1N)c2c(O)ccc(c2)N3CC(O)C(O)C3)C (C)C |
(3S,4S)-1-{3-[2-amino-6-(propan-2-yl)pyrimidin-4-yl]-4-hydroxyphenyl}pyrrolidine-3,4-diol |
| 37361 | PMV ZINC000001532853 |
11 | C6 H13 O7 P | InChI=1S/C6H13O7P/c1-6(9, 4-5(7)8)2-3-13-14(10,11)1 2/h9H,2-4H2,1H3,(H,7,8)(H 2,10,11,12)/t6-/m1/s1; OKZYCXHTTZZYSK-ZCFIWIBFSA-N |
CC(CCOP(=O)(O)O)(CC(=O)O)O; C[C](O)(CCO[ P](O)(O)=O)CC(O)=O; C[C@@](O)(CCO[P](O)( O)=O)CC(O)=O; C[C@@](CCOP(=O)(O)O)(CC(=O )O)O; O=P(O)(O)OCCC(O)(C)CC(=O)O |
(3R)-3-HYDROXY-3-METHYL-5-(PHOSPHONOOXY)PENTANOIC ACID; PHOSPHOMEVALONATE |
| 37362 | PMW CHEMBL5075205 |
2 | C22 H23 Cl N4 O2 S | InChI=1S/C22H23ClN4O2S/c1 -6-16(22(28)29-5)19-20-26 -25-13(4)27(20)21-17(11(2 )12(3)30-21)18(24-19)14-7 -9-15(23)10-8-14/h7-10,16 ,19H,6H2,1-5H3/t16-,19+/m 1/s1; WLKVOOMXHSBIOW-APWZRJJASA-N |
CC[C@H]([C@H]1c2nnc(n2-c3c(c(c(s3)C)C)C( =N1)c4ccc(cc4)Cl)C)C(=O)OC; CC[CH]([CH]1 N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n4c(C)nnc1 4)C(=O)OC; CCC(C1c2nnc(n2-c3c(c(c(s3)C)C )C(=N1)c4ccc(cc4)Cl)C)C(=O)OC; CC[C@H]([ C@@H]1N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n4c( C)nnc14)C(=O)OC |
methyl (2R)-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoate |
| 37363 | PMX CHEMBL463134 ZINC000013347539 |
1 | C14 H14 Cl N O6 | InChI=1S/C14H14ClNO6/c1-2 2-13(19)5-4-12(18)16-10(1 4(20)21)7-8-2-3-11(17)9(1 5)6-8/h2-6,10,17H,7H2,1H3 ,(H,16,18)(H,20,21)/b5-4+ /t10-/m0/s1; KCOKHEIACSQLBQ-YEZKRMTDSA-N |
COC(=O)C=CC(=O)N[CH](Cc1ccc(O)c(Cl)c1)C( O)=O; Clc1cc(ccc1O)CC(C(=O)O)NC(=O)\C=C\ C(=O)OC; COC(=O)C=CC(=O)NC(Cc1ccc(c(c1)C l)O)C(=O)O; COC(=O)\C=C\C(=O)N[C@@H](Cc1 ccc(O)c(Cl)c1)C(O)=O; COC(=O)/C=C/C(=O)N [C@@H](Cc1ccc(c(c1)Cl)O)C(=O)O |
3-chloro-N-[(2E)-4-methoxy-4-oxobut-2-enoyl]-L-tyrosine; (+)-Xylariamide A |
| 37364 | PMY | 0 | C48 H67 N17 O10 S2 | InChI=1S/C48H67N17O10S2/c 1-22-35(62-42(65-40(22)51 )29(16-33(50)67)57-17-28( 49)41(52)70)46(74)64-37(3 9(69)30-18-53-21-58-30)47 (75)59-25(4)38(68)23(2)43 (71)63-36(26(5)66)45(73)5 6-15-12-34-60-32(20-76-34 )48-61-31(19-77-48)44(72) 55-14-9-13-54-24(3)27-10- 7-6-8-11-27/h6-8,10-11,18 -21,23-26,28-29,36-39,54, 57,66,68-69H,9,12-17,49H2 ,1-5H3,(H2,50,67)(H2,52,7 0)(H,53,58)(H,55,72)(H,56 ,73)(H,59,75)(H,63,71)(H, 64,74)(H2,51,62,65)/t23-, 24-,25+,26+,28-,29-,36-,3 7-,38-,39-/m0/s1; RTKDONJKKYUNIT-HJVYYLMSSA-N |
O=C(N)C(N)CNC(c1nc(N)c(c(n1)C(=O)NC(C(=O )NC(C)C(O)C(C(=O)NC(C(=O)NCCc2nc(cs2)c4n c(C(=O)NCCCNC(c3ccccc3)C)cs4)C(O)C)C)C(O )c5ncnc5)C)CC(=O)N; Cc1c(nc(nc1N)C(CC(=O )N)NCC(C(=O)N)N)C(=O)NC(C(c2c[nH]cn2)O)C (=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCc3n c(cs3)c4nc(cs4)C(=O)NCCCNC(C)c5ccccc5)O; C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O) [C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1 C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H]( O)c2c[nH]cn2)C(=O)NCCc3scc(n3)c4scc(n4)C (=O)NCCCN[C@@H](C)c5ccccc5; C[CH](O)[CH] (NC(=O)[CH](C)[CH](O)[CH](C)NC(=O)[CH](N C(=O)c1nc(nc(N)c1C)[CH](CC(N)=O)NC[CH](N )C(N)=O)[CH](O)c2c[nH]cn2)C(=O)NCCc3scc( n3)c4scc(n4)C(=O)NCCCN[CH](C)c5ccccc5; C c1c(nc(nc1N)[C@H](CC(=O)N)NC[C@@H](C(=O) N)N)C(=O)N[C@@H]([C@H](c2c[nH]cn2)O)C(=O )N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@ @H](C)O)C(=O)NCCc3nc(cs3)c4nc(cs4)C(=O)N CCCN[C@@H](C)c5ccccc5)O |
AGLYCON OF PEPLOMYCIN; AGLYCON OF (S)-N1-[3-[(1-PHENYLETHYL)AMINO]-PROPYL]BLEOMYCINAMIDE |
| 37365 | PMZ CHEMBL39560 DB01614 ZINC000000057198 |
1 | C19 H22 N2 O S | InChI=1S/C19H22N2OS/c1-14 (22)15-9-10-19-17(13-15)2 1(12-6-11-20(2)3)16-7-4-5 -8-18(16)23-19/h4-5,7-10, 13H,6,11-12H2,1-3H3; NOSIYYJFMPDDSA-UHFFFAOYSA-N |
CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(C)=O; O= C(c2cc1N(c3c(Sc1cc2)cccc3)CCCN(C)C)C; CC (=O)c1ccc2c(c1)N(c3ccccc3S2)CCCN(C)C |
1-[10-(3-DIMETHYLAMINO-PROPYL)-10H-PHENOTHIAZIN-2-YL]-ETHANONE; ACETYLPROMAZINE |
| 37366 | PN0 CHEMBL75094 DB05100 ZINC000000580328 |
8 | C18 H21 N3 O5 S2 | InChI=1S/C18H21N3O5S2/c1- 18(2)16(17(22)20-23)21(11 -12-27-18)28(24,25)15-5-3 -13(4-6-15)26-14-7-9-19-1 0-8-14/h3-10,16,23H,11-12 H2,1-2H3,(H,20,22)/t16-/m 0/s1; YKPYIPVDTNNYCN-INIZCTEOSA-N |
CC1(C(N(CCS1)S(=O)(=O)c2ccc(cc2)Oc3ccncc 3)C(=O)NO)C; O=S(=O)(N1C(C(=O)NO)C(SCC1) (C)C)c3ccc(Oc2ccncc2)cc3; CC1(C)SCCN([C@ H]1C(=O)NO)[S](=O)(=O)c2ccc(Oc3ccncc3)cc 2; CC1([C@@H](N(CCS1)S(=O)(=O)c2ccc(cc2) Oc3ccncc3)C(=O)NO)C; CC1(C)SCCN([CH]1C(= O)NO)[S](=O)(=O)c2ccc(Oc3ccncc3)cc2 |
Prinomastat; (3S)-N-hydroxy-2,2-dimethyl-4-{[4-(pyridin-4-yloxy)phenyl]sulfonyl}thiomorpholine-3-carboxamide |
| 37367 | PN1 ZINC000004062610 |
2 | C16 H19 N3 O4 S | InChI=1S/C16H19N3O4S/c1-1 6(2)11(15(22)23)19-13(21) 10(14(19)24-16)18-12(20)9 (17)8-6-4-3-5-7-8/h3-7,9- 11,14H,17H2,1-2H3,(H,18,2 0)(H,22,23)/t9-,10+,11-,1 4+/m0/s1; AVKUERGKIZMTKX-BBGACYKPSA-N |
O=C(O)C2N3C(=O)C(NC(=O)C(c1ccccc1)N)C3SC 2(C)C; CC1(C(N2C(S1)C(C2=O)NC(=O)C(c3ccc cc3)N)C(=O)O)C; CC1([C@@H](N2[C@H](S1)[C @@H](C2=O)NC(=O)[C@H](c3ccccc3)N)C(=O)O) C; CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3 ccccc3)C(=O)N2[C@H]1C(O)=O; CC1(C)S[CH]2 [CH](NC(=O)[CH](N)c3ccccc3)C(=O)N2[CH]1C (O)=O |
(2S,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID |
| 37368 | PN2 ZINC000033409231 |
0 | C14 H26 N3 O8 P S | InChI=1S/C14H26N3O8PS/c1- 14(2,9-25-26(22,23)24-8-1 0(15)7-18)12(20)13(21)17- 4-3-11(19)16-5-6-27/h12,2 0,27H,3-6,8-9,15H2,1-2H3, (H,16,19)(H,17,21)(H,22,2 3)/t12-/m0/s1; ZGRYNLLRYMHWCW-LBPRGKRZSA-N |
CC(C)(CO[P@@](O)(=O)OCC(N)=C=O)[C@@H](O) C(=O)NCCC(=O)NCCS; CC(C)(CO[P](O)(=O)OCC (N)=C=O)[CH](O)C(=O)NCCC(=O)NCCS; CC(C)( COP(=O)(O)OCC(=C=O)N)C(C(=O)NCCC(=O)NCCS )O; CC(C)(CO[P@](=O)(O)OCC(=C=O)N)[C@H]( C(=O)NCCC(=O)NCCS)O; O=C(NCCS)CCNC(=O)C( O)C(C)(C)COP(=O)(O)OCC(=C=O)/N |
4'-(3-AMINOPROPIONIC) PHOSPHOPANTETHEINE; 2-AMINO-3-(HYDROXY-(3-HYDROXY-3-[2-(MERCAPTO-ETHYLCARBAMOYL]-2,2-DIMETHYL-PROPOXY-PHOSPHORYLOXY)-PROPIONIC ACID |
| 37369 | PN3 ZINC000033977105 |
3 | C15 H22 N2 O4 | InChI=1S/C15H22N2O4/c1-15 (2,3)21-14(19)16-13(10-17 (20)11-18)9-12-7-5-4-6-8- 12/h4-8,11,13,20H,9-10H2, 1-3H3,(H,16,19)/t13-/m0/s 1; WLOCWKYZMRXKHU-ZDUSSCGKSA-N |
CC(C)(C)OC(=O)N[CH](CN(O)C=O)Cc1ccccc1; O=CN(O)CC(NC(=O)OC(C)(C)C)Cc1ccccc1; CC( C)(C)OC(=O)N[C@@H](Cc1ccccc1)CN(C=O)O; C C(C)(C)OC(=O)N[C@H](CN(O)C=O)Cc1ccccc1; CC(C)(C)OC(=O)NC(Cc1ccccc1)CN(C=O)O |
tert-butyl {(2S)-1-[formyl(hydroxy)amino]-3-phenylpropan-2-yl}carbamate |
| 37370 | PN4 CHEMBL447943 ZINC000006716044 |
7 | C14 H28 N2 O4 | InChI=1S/C14H28N2O4/c1-4- 5-6-8-15-11(18)7-9-16-13( 20)12(19)14(2,3)10-17/h12 ,17,19H,4-10H2,1-3H3,(H,1 5,18)(H,16,20)/t12-/m0/s1; HWNKKPMQPCHGBA-LBPRGKRZSA-N |
CCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO; CC CCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO; O=C(N CCC(=O)NCCCCC)C(O)C(C)(C)CO; CCCCCNC(=O) CCNC(=O)C(C(C)(C)CO)O; CCCCCNC(=O)CCNC(= O)[C@@H](C(C)(C)CO)O |
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino)propyl]butanamide; N-Pentylpantothenamide |
| 37371 | PN5 DB08408 ZINC000013522155 |
2 | C16 H30 N2 O5 S | InChI=1S/C16H30N2O5S/c1-1 5(2,3)14(22)23-10-16(4,5) 12(20)13(21)18-7-6-11(19) 17-8-9-24/h12,20,24H,6-10 H2,1-5H3,(H,17,19)(H,18,2 1)/t12-/m0/s1; KVQSHCZSRKQWCB-LBPRGKRZSA-N |
CC(C)(C)C(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC (=O)NCCS; CC(C)(C)C(=O)OCC(C)(C)[CH](O)C (=O)NCCC(=O)NCCS; O=C(NCCS)CCNC(=O)C(O)C (C)(C)COC(=O)C(C)(C)C; CC(C)(C)C(=O)OCC( C)(C)C(C(=O)NCCC(=O)NCCS)O; CC(C)(C)C(=O )OCC(C)(C)[C@H](C(=O)NCCC(=O)NCCS)O |
(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl 2,2-dimethylpropanoate |
| 37372 | PN6 CHEMBL1096380 DB05992 ZINC000003819466 |
6 | C19 H20 N4 O2 | InChI=1S/C19H20N4O2/c1-19 (2,3)16-13(20-11-21-16)10 -15-18(25)22-14(17(24)23- 15)9-12-7-5-4-6-8-12/h4-1 1H,1-3H3,(H,20,21)(H,22,2 5)(H,23,24)/b14-9-,15-10-; UNRCMCRRFYFGFX-TYPNBTCFSA-N |
CC(C)(C)c1[nH]cnc1C=C2NC(=O)C(NC2=O)=Cc3 ccccc3; [C@H](c1ncnc1C(C)(C)C)=C2NC(=O)C (NC2=O)=[C@H]c3ccccc3; CC(C)(C)c1c(nc[nH ]1)/C=C\2/C(=O)N/C(=C\c3ccccc3)/C(=O)N2; CC(C)(C)c1c(nc[nH]1)C=C2C(=O)NC(=Cc3ccc cc3)C(=O)N2; CC(C)(C)c1[nH]cnc1/C=C/2NC( =O)C(/NC/2=O)=C/c3ccccc3 |
(3Z,6Z)-3-benzylidene-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione; Plinabulin |
| 37373 | PN7 | 26 | C11 H23 N2 O7 P S | InChI=1S/C11H23N2O7PS/c1- 11(2,7-20-21(17,18)19)9(1 5)10(16)13-4-3-8(14)12-5- 6-22/h9,15,22H,3-7H2,1-2H 3,(H,12,14)(H,13,16)(H2,1 7,18,19)/t9-/m1/s1; JDMUPRLRUUMCTL-SECBINFHSA-N |
OC(C(C)(COP(O)(O)=O)C)C(=O)NCCC(NCCS)=O; CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O ; CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(= O)NCCS; CC(C)(CO[P](O)(O)=O)[C@H](O)C(=O )NCCC(=O)NCCS; CC(C)(COP(=O)(O)O)[C@@H]( C(=O)NCCC(=O)NCCS)O |
N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide |
| 37374 | PN8 | 2 | C7 H14 N3 O4 | InChI=1S/C7H14N3O4/c8-10- 9-2-3-4(11)1-5(12)7(14)6( 3)13/h3-7,9,11-14H,1-2H2/ t3-,4-,5-,6+,7+/m0/s1; FBFTWYYGVGMNEW-YPPKRKOXSA-N |
O[C@H]1C[C@H](O)[C@H](CN[N]#N)[C@@H](O)[ C@@H]1O; O[CH]1C[CH](O)[CH](CN[N]#N)[CH] (O)[CH]1O; C1[C@@H]([C@@H]([C@H]([C@@H]( [C@H]1O)O)O)CN[N]#N)O; C1C(C(C(C(C1O)O)O )CN[N]#N)O |
(1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[($l^{5}-azanylidyne-$l^{5}-azanyl)amino]methyl]cyclohexane-1,2,3,5-tetrol |
| 37375 | PN9 ZINC000058638491 |
3 | C13 H19 N2 O7 P S | InChI=1S/C13H19N2O7PS/c1- 8-12(16)10(6-15-11(13(17) 18)3-4-24-2)9(5-14-8)7-22 -23(19,20)21/h5-6,14,16H, 3-4,7H2,1-2H3,(H,17,18)(H 2,19,20,21)/b10-6-,15-11+; UNHRYMFMFMQCNK-JNVWRRHBSA-N |
CSCCC(=[NH+]C=C1C(=C(C)NC=C1CO[P](O)(O)= O)[O-])C(O)=O; CC1=C(C(=C[NH+]=C(CCSC)C( =O)O)C(=CN1)COP(=O)(O)O)[O-]; CC1=C(/C(= C\[NH+]=C(/CCSC)\C(=O)O)/C(=CN1)COP(=O)( O)O)[O-]; CSCCC(=[NH+]\C=C1/C(=C(C)NC=C1 CO[P](O)(O)=O)[O-])C(O)=O; O=C(O)C(\CCSC )=[NH+]\C=C1/C([O-])=C(C)NC=C1COP(=O)(O) O |
(4Z)-4-({[(1E)-1-carboxy-3-(methylsulfanyl)propylidene]azaniumyl}methylidene)-2-methyl-5-[(phosphonooxy)methyl]-1,4-dihydropyridin-3-olate; PLP-Met adduct intermediate in zwitterionic form |
| 37376 | PNA CHEMBL1173567 ZINC000004282153 |
6 | C12 H15 N O8 | InChI=1S/C12H15NO8/c14-5- 8-9(15)10(16)11(17)12(21- 8)20-7-3-1-6(2-4-7)13(18) 19/h1-4,8-12,14-17H,5H2/t 8-,9-,10+,11+,12+/m1/s1; IFBHRQDFSNCLOZ-GCHJQGSQSA-N |
[O-][N+](=O)c2ccc(OC1OC(C(O)C(O)C1O)CO)c c2; c1cc(ccc1[N+](=O)[O-])O[C@@H]2[C@H]( [C@H]([C@@H]([C@H](O2)CO)O)O)O; c1cc(ccc 1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O; OC [CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH]( O)[CH](O)[CH]1O; OC[C@H]1O[C@H](Oc2ccc(c c2)[N+]([O-])=O)[C@@H](O)[C@@H](O)[C@@H] 1O |
4-nitrophenyl alpha-D-mannopyranoside; 4'-NITROPHENYL-ALPHA-D-MANNOPYRANOSIDE; 4-nitrophenyl alpha-D-mannoside; 4-nitrophenyl D-mannoside; 4-nitrophenyl mannoside |
| 37377 | PNB DB08409 |
8 | C13 H17 N2 O8 P | InChI=1S/C13H17N2O8P/c16- 12(14-8-13(17)18)2-1-7-24 (21,22)23-9-10-3-5-11(6-4 -10)15(19)20/h3-6H,1-2,7- 9H2,(H,14,16)(H,17,18)(H, 21,22); LNMNPGKCSJFAGN-UHFFFAOYSA-N |
c1cc(ccc1COP(=O)(CCCC(=O)NCC(=O)O)O)[N+] (=O)[O-]; O=C(O)CNC(=O)CCCP(=O)(OCc1ccc( cc1)[N+]([O-])=O)O; c1cc(ccc1CO[P@](=O)( CCCC(=O)NCC(=O)O)O)[N+](=O)[O-]; OC(=O)C NC(=O)CCC[P](O)(=O)OCc1ccc(cc1)[N+]([O-] )=O; OC(=O)CNC(=O)CCC[P@@](O)(=O)OCc1ccc (cc1)[N+]([O-])=O |
4-NITRO-BENZYLPHOSPHONOBUTANOYL-GLYCINE |
| 37378 | PNC DB08410 ZINC000002043202 |
2 | C14 H17 N3 O6 | InChI=1S/C14H17N3O6/c18-1 2(2-1-3-13(19)16-9-14(20) 21)15-8-10-4-6-11(7-5-10) 17(22)23/h4-7H,1-3,8-9H2, (H,15,18)(H,16,19)(H,20,2 1); UCFVFUIGNWHAJJ-UHFFFAOYSA-N |
OC(=O)CNC(=O)CCCC(=O)NCc1ccc(cc1)[N+]([O -])=O; O=C(O)CNC(=O)CCCC(=O)NCc1ccc(cc1) [N+]([O-])=O; c1cc(ccc1CNC(=O)CCCC(=O)NC C(=O)O)[N+](=O)[O-] |
PARA-NITROBENZYL GLUTARYL GLYCINIC ACID |
| 37379 | PND ZINC000003860923 |
2 | C6 H7 N3 O2 | InChI=1S/C6H7N3O2/c7-8-5- 1-3-6(4-2-5)9(10)11/h1-4, 8H,7H2; KMVPXBDOWDXXEN-UHFFFAOYSA-N |
c1cc(ccc1NN)[N+](=O)[O-]; NNc1ccc(cc1)[N +]([O-])=O; [O-][N+](=O)c1ccc(NN)cc1 |
P-NITROPHENYLHYDRAZINE |
| 37380 | PNE DB08411 ZINC000006491491 |
2 | C13 H17 N2 O8 P | InChI=1S/C13H17N2O8P/c1-9 (13(17)18)14-12(16)3-2-8- 24(21,22)23-11-6-4-10(5-7 -11)15(19)20/h4-7,9H,2-3, 8H2,1H3,(H,14,16)(H,17,18 )(H,21,22)/t9-/m1/s1; KBXXIYHMPQZHCH-SECBINFHSA-N |
O=P(Oc1ccc(cc1)[N+]([O-])=O)(O)CCCC(=O)N C(C(=O)O)C; C[CH](NC(=O)CCC[P](O)(=O)Oc1 ccc(cc1)[N+]([O-])=O)C(O)=O; C[C@@H](NC( =O)CCC[P@](O)(=O)Oc1ccc(cc1)[N+]([O-])=O )C(O)=O; CC(C(=O)O)NC(=O)CCCP(=O)(O)Oc1c cc(cc1)[N+](=O)[O-]; CC(C(=O)O)NC(=O)CCC [P@@](=O)(O)Oc1ccc(cc1)[N+](=O)[O-] |
PARA-NITROPHENYL PHOSPHONOBUTANOYL L-ALANINE |
| 37381 | PNF DB08412 ZINC000006536225 |
2 | C16 H23 N2 O8 P | InChI=1S/C16H23N2O8P/c19- 15(17-11-3-1-2-6-16(20)21 )5-4-12-27(24,25)26-14-9- 7-13(8-10-14)18(22)23/h7- 10H,1-6,11-12H2,(H,17,19) (H,20,21)(H,24,25); WYHHVZLGTMCKOR-UHFFFAOYSA-N |
OC(=O)CCCCCNC(=O)CCC[P](O)(=O)Oc1ccc(cc1 )[N+]([O-])=O; c1cc(ccc1[N+](=O)[O-])OP( =O)(CCCC(=O)NCCCCCC(=O)O)O; c1cc(ccc1[N+ ](=O)[O-])O[P@@](=O)(CCCC(=O)NCCCCCC(=O) O)O; OC(=O)CCCCCNC(=O)CCC[P@](O)(=O)Oc1c cc(cc1)[N+]([O-])=O; O=P(Oc1ccc(cc1)[N+] ([O-])=O)(O)CCCC(=O)NCCCCCC(=O)O |
6-{4-[HYDROXY-(4-NITRO-PHENOXY)-PHOSPHORYL]-BUTYRYLAMINO}-HEXANOIC ACID |
| 37382 | PNG CHEMBL1235365 ZINC000004282228 |
10 | C12 H15 N O8 | InChI=1S/C12H15NO8/c14-5- 8-9(15)10(16)11(17)12(21- 8)20-7-3-1-6(2-4-7)13(18) 19/h1-4,8-12,14-17H,5H2/t 8-,9-,10+,11-,12+/m1/s1; IFBHRQDFSNCLOZ-ZIQFBCGOSA-N |
OC[C@H]1O[C@H](Oc2ccc(cc2)[N+]([O-])=O)[ C@H](O)[C@@H](O)[C@@H]1O; [O-][N+](=O)c2 ccc(OC1OC(C(O)C(O)C1O)CO)cc2; c1cc(ccc1[ N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@@H]( [C@H](O2)CO)O)O)O; c1cc(ccc1[N+](=O)[O-] )OC2C(C(C(C(O2)CO)O)O)O; OC[CH]1O[CH](Oc 2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH] 1O |
4-nitrophenyl alpha-D-glucopyranoside; 4'-NITROPHENYL-ALPHA-D-GLUCOPYRANOSIDE; 4-nitrophenyl alpha-D-glucoside; 4-nitrophenyl D-glucoside; 4-nitrophenyl glucoside |
| 37383 | PNH CHEMBL45345 ZINC000000901192 |
4 | C5 H10 O | InChI=1S/C5H10O/c1-3-4-5( 2)6/h3-4H2,1-2H3; XNLICIUVMPYHGG-UHFFFAOYSA-N |
O=C(C)CCC; CCCC(C)=O; CCCC(=O)C | pentan-2-one |
| 37384 | PNI | 0 | C44 H36 N8 Ni | InChI=1S/C44H36N8.Ni/c1-4 9-21-13-29(14-22-49)41-33 -5-7-35(45-33)42(30-15-23 -50(2)24-16-30)37-9-11-39 (47-37)44(32-19-27-52(4)2 8-20-32)40-12-10-38(48-40 )43(36-8-6-34(41)46-36)31 -17-25-51(3)26-18-31;/h5- 28H,1-4H3;/q-4;+4; KZZFAYDWICISAM-UHFFFAOYSA-N |
c76/C(c%11n4c(/C(c1n5c(cc1)/C(=C2/C=CN(C =C2)C)c3ccc/9n3[Ni]45n6c(cc7)C\9=C8/C=CN (C=C8)C)=C%10/C=CN(C=C%10)C)cc%11)=C%12\ C=CN(C=C%12)C; CN1C=CC(=C2c3ccc4n3[Ni]56 n7c2ccc7C(=C8C=CN(C=C8)C)c9n5c(cc9)C(=C2 C=CN(C=C2)C)c2n6c(cc2)C4=C2C=CN(C=C2)C)C =C1; CN1C=CC(C=C1)=C2c3ccc4n3[Ni]56n7c2c cc7C(=C8C=CN(C)C=C8)c9ccc(n59)C(=C%10C=C N(C)C=C%10)c%11ccc(n6%11)C4=C%12C=CN(C)C =C%12 |
TETRA[N-METHYL-PYRIDYL] PORPHYRIN-NICKEL |
| 37385 | PNJ | 4 | C12 H16 N2 O7 | InChI=1S/C12H16N2O7/c13-9 -11(17)10(16)8(5-15)21-12 (9)20-7-3-1-6(2-4-7)14(18 )19/h1-4,8-12,15-17H,5,13 H2/t8-,9-,10-,11-,12-/m1/ s1; ZRNBGANFPXCMFT-LZQZFOIKSA-N |
c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C@H ]([C@@H]([C@H](O2)CO)O)O)N; c1cc(ccc1[N+ ](=O)[O-])OC2C(C(C(C(O2)CO)O)O)N; N[CH]1 [CH](O)[CH](O)[CH](CO)O[CH]1Oc2ccc(cc2)[ N+]([O-])=O; N[C@@H]1[C@@H](O)[C@H](O)[C @@H](CO)O[C@H]1Oc2ccc(cc2)[N+]([O-])=O |
4-nitrophenyl 2-amino-2-deoxy-beta-D-glucopyranoside; PNP-BETA-D-GLUCOSAMINE; 4-nitrophenyl 2-amino-2-deoxy-beta-D-glucoside; 4-nitrophenyl 2-amino-2-deoxy-D-glucoside; 4-nitrophenyl 2-amino-2-deoxy-glucoside |
| 37386 | PNK CHEMBL1235368 ZINC000004576930 |
10 | C16 H20 N2 O5 S | InChI=1S/C16H20N2O5S/c1-1 6(2)12(15(22)23)18-13(24- 16)11(14(20)21)17-10(19)8 -9-6-4-3-5-7-9/h3-7,11-13 ,18H,8H2,1-2H3,(H,17,19)( H,20,21)(H,22,23)/t11-,12 -,13+/m0/s1; HCYWNSXLUZRKJX-RWMBFGLXSA-N |
CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)Cc2c cccc2)C(O)=O; CC1(C)S[C@@H](N[C@H]1C(O)= O)[C@H](NC(=O)Cc2ccccc2)C(O)=O; CC1(C(NC (S1)C(C(=O)O)NC(=O)Cc2ccccc2)C(=O)O)C; C C1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O) Cc2ccccc2)C(=O)O)C; O=C(NC(C(=O)O)C1SC(C (N1)C(=O)O)(C)C)Cc2ccccc2 |
(2R,4S)-2-{(R)-carboxy[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid; Penicillin, hydroxylated form |
| 37387 | PNL CHEMBL275626 |
0 | C3 H6 O | InChI=1/C3H6O/c1-2-3-4/h3 H,2H2,1H3; NBBJYMSMWIIQGU-UHFFFAOYAZ |
CCC=O; O=CCC | PROPANAL |
| 37388 | PNM ZINC000006591277 |
49 | C16 H20 N2 O4 S | InChI=1S/C16H20N2O4S/c1-1 6(2)13(15(21)22)18-14(23- 16)11(9-19)17-12(20)8-10- 6-4-3-5-7-10/h3-7,9,11,13 -14,18H,8H2,1-2H3,(H,17,2 0)(H,21,22)/t11-,13+,14-/ m1/s1; OGFZUTGOGYUTKZ-KWCYVHTRSA-N |
CC1(C(NC(S1)C(C=O)NC(=O)Cc2ccccc2)C(=O)O )C; CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(= O)Cc2ccccc2)C(=O)O)C; O=C(NC(C=O)C1SC(C( N1)C(=O)O)(C)C)Cc2ccccc2; CC1(C)S[C@@H]( N[C@H]1C(O)=O)[C@H](NC(=O)Cc2ccccc2)C=O; CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)Cc2 ccccc2)C=O |
OPEN FORM - PENICILLIN G |
| 37389 | PNN CHEMBL29 DB01053 ZINC000003871701 |
14 | C16 H18 N2 O4 S | InChI=1S/C16H18N2O4S/c1-1 6(2)12(15(21)22)18-13(20) 11(14(18)23-16)17-10(19)8 -9-6-4-3-5-7-9/h3-7,11-12 ,14H,8H2,1-2H3,(H,17,19)( H,21,22)/t11-,12+,14-/m1/ s1; JGSARLDLIJGVTE-MBNYWOFBSA-N |
CC1(C)S[CH]2[CH](NC(=O)Cc3ccccc3)C(=O)N2 [CH]1C(O)=O; CC1(C)S[C@@H]2[C@H](NC(=O)C c3ccccc3)C(=O)N2[C@H]1C(O)=O; CC1(C(N2C( S1)C(C2=O)NC(=O)Cc3ccccc3)C(=O)O)C; CC1( [C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)Cc3c cccc3)C(=O)O)C; O=C(O)C2N3C(=O)C(NC(=O)C c1ccccc1)C3SC2(C)C |
PENICILLIN G |
| 37390 | PNO | 0 | C H6 N O2 P | InChI=1S/CH6NO2P/c1-5(2,3 )4/h1H3,(H3,2,3,4); XQJNSUNTLIFUSQ-UHFFFAOYSA-N |
O=P(O)(N)C; CP(=O)(N)O; C[P@](=O)(N)O; C [P@](N)(O)=O; C[P](N)(O)=O |
P-METHYL AMINOPHOSPHINIC ACID |
| 37391 | PNP DB08413 |
8 | C7 H8 N O5 P | InChI=1S/C7H8NO5P/c1-14(1 1,12)13-7-4-2-6(3-5-7)8(9 )10/h2-5H,1H3,(H,11,12); VJPXTXIEAOSJBR-UHFFFAOYSA-N |
CP(=O)(O)Oc1ccc(cc1)[N+](=O)[O-]; O=P(Oc 1ccc(cc1)[N+]([O-])=O)(O)C; C[P@@](=O)(O )Oc1ccc(cc1)[N+](=O)[O-]; C[P](O)(=O)Oc1 ccc(cc1)[N+]([O-])=O; C[P@](O)(=O)Oc1ccc (cc1)[N+]([O-])=O |
METHYL-PHOSPHONIC ACID MONO-(4-NITRO-PHENYL) ESTER; 4-NITROPHENYL HYDROGEN METHYLPHOSPHONATE |
| 37392 | PNQ | 1 | C8 H11 Be F3 N2 O9 P2 | InChI=1S/C8H12N2O9P2.Be.3 FH/c11-10(12)8-3-1-7(2-4- 8)9-5-6-18-21(16,17)19-20 (13,14)15;;;;/h1-4,9H,5-6 H2,(H,16,17)(H2,13,14,15) ;;3*1H/q;+4;;;/p-4; VQFXKFKMXDVHLH-UHFFFAOYSA-J |
[Be](OP(=O)(O)OP(=O)(O)OCCNc1ccc(cc1)[N+ ](=O)[O-])(F)(F)F; O[P](=O)(OCCNc1ccc(cc 1)[N+]([O-])=O)O[P](O)(=O)O[Be](F)(F)F; [Be](O[P@@](=O)(O)O[P@](=O)(O)OCCNc1ccc( cc1)[N+](=O)[O-])(F)(F)F; O[P@](=O)(OCCN c1ccc(cc1)[N+]([O-])=O)O[P@@](O)(=O)O[Be ](F)(F)F |
P-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE |
| 37393 | PNR ZINC000076945641 |
3 | C22 H35 N O4 | InChI=1S/C22H35NO4/c1-2-3 -4-5-6-7-8-9-10-11-12-13- 14-15-22(24)27-21-18-16-2 0(17-19-21)23(25)26/h16-1 9H,2-15H2,1H3; LVZSQWIWCANHPF-UHFFFAOYSA-N |
O=C(Oc1ccc(cc1)[N+]([O-])=O)CCCCCCCCCCCC CCC; CCCCCCCCCCCCCCCC(=O)Oc1ccc(cc1)[N+] (=O)[O-]; CCCCCCCCCCCCCCCC(=O)Oc1ccc(cc1 )[N+]([O-])=O |
4-nitrophenyl hexadecanoate; paranitrophenyl palmitate |
| 37394 | PNS DB03912 |
232 | C11 H23 N2 O7 P S | InChI=1S/C11H23N2O7PS/c1- 11(2,7-20-21(17,18)19)9(1 5)10(16)13-4-3-8(14)12-5- 6-22/h9,15,22H,3-7H2,1-2H 3,(H,12,14)(H,13,16)(H2,1 7,18,19)/t9-/m0/s1; JDMUPRLRUUMCTL-VIFPVBQESA-N |
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(= O)NCCS; O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP( =O)(O)O; CC(C)(COP(=O)(O)O)C(C(=O)NCCC(= O)NCCS)O; CC(C)(COP(=O)(O)O)[C@H](C(=O)N CCC(=O)NCCS)O; CC(C)(CO[P](O)(O)=O)[CH]( O)C(=O)NCCC(=O)NCCS |
4'-PHOSPHOPANTETHEINE |
| 37395 | PNT CHEMBL55 DB00738 ZINC000001530775 |
14 | C19 H24 N4 O2 | InChI=1S/C19H24N4O2/c20-1 8(21)14-4-8-16(9-5-14)24- 12-2-1-3-13-25-17-10-6-15 (7-11-17)19(22)23/h4-11H, 1-3,12-13H2,(H3,20,21)(H3 ,22,23); XDRYMKDFEDOLFX-UHFFFAOYSA-N |
O(c1ccc(cc1)C(=[N@H])N)CCCCCOc2ccc(C(=[N @H])N)cc2; NC(=N)c1ccc(OCCCCCOc2ccc(cc2) C(N)=N)cc1; c1cc(ccc1C(=N)N)OCCCCCOc2ccc (cc2)C(=N)N |
1,5-BIS(4-AMIDINOPHENOXY)PENTANE |
| 37396 | PNU CHEMBL280541 DB08414 |
2 | C13 H11 Cl N4 O S | InChI=1S/C13H11ClN4OS/c1- 7(20-13-17-11(14)5-12(15) 18-13)9-4-8-2-3-19-10(8)6 -16-9/h2-7H,1H3,(H2,15,17 ,18)/t7-/m0/s1; ATCRIOJPQXDFNY-ZETCQYMHSA-N |
CC(c1cc2ccoc2cn1)Sc3nc(cc(n3)Cl)N; C[C@H ](Sc1nc(N)cc(Cl)n1)c2cc3ccoc3cn2; C[C@@H ](c1cc2ccoc2cn1)Sc3nc(cc(n3)Cl)N; C[CH]( Sc1nc(N)cc(Cl)n1)c2cc3ccoc3cn2; Clc1nc(n c(N)c1)SC(c2ncc3occc3c2)C |
6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANYL)-PYRIMIDIN-4-YLAMINE |
| 37397 | PNV CHEMBL615 DB00417 ZINC000003831282 |
4 | C16 H18 N2 O5 S | InChI=1S/C16H18N2O5S/c1-1 6(2)12(15(21)22)18-13(20) 11(14(18)24-16)17-10(19)8 -23-9-6-4-3-5-7-9/h3-7,11 -12,14H,8H2,1-2H3,(H,17,1 9)(H,21,22)/t11-,12+,14-/ m1/s1; BPLBGHOLXOTWMN-MBNYWOFBSA-N |
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O) COc3ccccc3)C(=O)O)C; CC1(C)S[CH]2[CH](NC (=O)COc3ccccc3)C(=O)N2[CH]1C(O)=O; CC1(C (N2C(S1)C(C2=O)NC(=O)COc3ccccc3)C(=O)O)C ; c1c(cccc1)OCC(NC2C(N3C2SC(C)(C)C3C(=O) O)=O)=O; CC1(C)S[C@@H]2[C@H](NC(=O)COc3c cccc3)C(=O)N2[C@H]1C(O)=O |
(2S,5R,6R)-3,3-DIMETHYL-7-OXO-6-(2-PHENOXYACETAMIDO)-4-THIA-1- AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID; PENICILLIN V |
| 37398 | PNW CHEMBL152723 ZINC000004028812 |
4 | C12 H15 N O8 | InChI=1S/C12H15NO8/c14-5- 8-9(15)10(16)11(17)12(21- 8)20-7-3-1-6(2-4-7)13(18) 19/h1-4,8-12,14-17H,5H2/t 8-,9-,10+,11-,12-/m1/s1; IFBHRQDFSNCLOZ-RMPHRYRLSA-N |
[O-][N+](=O)c2ccc(OC1OC(C(O)C(O)C1O)CO)c c2; c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]( [C@H]([C@@H]([C@H](O2)CO)O)O)O; OC[C@H]1 O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O) [C@@H](O)[C@@H]1O; c1cc(ccc1[N+](=O)[O-] )OC2C(C(C(C(O2)CO)O)O)O; OC[CH]1O[CH](Oc 2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH] 1O |
4-nitrophenyl beta-D-glucopyranoside; 4'-NITROPHENYL-BETA-D-GLUCOPYRANOSIDE; 4-nitrophenyl beta-D-glucoside; 4-nitrophenyl D-glucoside; 4-nitrophenyl glucoside |
| 37399 | PNX CHEMBL628 DB00806 ZINC000001530776 |
19 | C13 H18 N4 O3 | InChI=1S/C13H18N4O3/c1-9( 18)6-4-5-7-17-12(19)10-11 (14-8-15(10)2)16(3)13(17) 20/h8H,4-7H2,1-3H3; BYPFEZZEUUWMEJ-UHFFFAOYSA-N |
Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12; O =C2N(c1ncn(c1C(=O)N2CCCCC(=O)C)C)C; CC(= O)CCCCN1C(=O)c2c(ncn2C)N(C1=O)C |
3,7-DIMETHYL-1-(5-OXOHEXYL)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE; PENTOXIFYLLINE |
| 37400 | PNY CHEMBL1738861 ZINC000003869684 |
8 | C11 H22 N2 O4 S | InChI=1S/C11H22N2O4S/c1-1 1(2,7-14)9(16)10(17)13-4- 3-8(15)12-5-6-18/h9,14,16 ,18H,3-7H2,1-2H3,(H,12,15 )(H,13,17)/t9-/m0/s1; ZNXZGRMVNNHPCA-VIFPVBQESA-N |
CC(C)(CO)[CH](O)C(=O)NCCC(=O)NCCS; CC(C) (CO)[C@H](C(=O)NCCC(=O)NCCS)O; CC(C)(CO) [C@@H](O)C(=O)NCCC(=O)NCCS; CC(C)(CO)C(C (=O)NCCC(=O)NCCS)O; O=C(NCCS)CCNC(=O)C(O )C(C)(C)CO |
(2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide; pantetheine; (R)-2,4-Dihydroxy-N-(3-((2-mercaptoethyl)amino)-3-oxopropyl)-3,3-dimethylbutanamide |