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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 36001 | OJN | 2 | C29 H33 N5 O2 S | InChI=1S/C29H33N5O2S/c1-3 6-27-12-9-21(23-5-3-4-6-2 4(23)27)18-33-15-13-26-25 (19-33)28(32-34(26)16-14- 30)29(35)31-17-20-7-10-22 (37-2)11-8-20/h3-12H,13-1 9,30H2,1-2H3,(H,31,35); STRRFWBWQPHLDR-UHFFFAOYSA-N |
COc1ccc(c2c1cccc2)CN3CCc4c(c(nn4CCN)C(=O )NCc5ccc(cc5)SC)C3; COc1ccc(CN2CCc3n(CCN )nc(C(=O)NCc4ccc(SC)cc4)c3C2)c5ccccc15 |
1-(2-azanylethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{N}-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide; 1-(2-azanylethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide |
| 36002 | OJO | 1 | C13 H17 Cl N2 O2 | InChI=1S/C13H17ClN2O2/c1- 10(17)16-4-2-15(3-5-16)9- 11-6-12(14)8-13(18)7-11/h 6-8,18H,2-5,9H2,1H3; CZIBGCQCFNYACK-UHFFFAOYSA-N |
CC(=O)N1CCN(CC1)Cc2cc(O)cc(Cl)c2; CC(=O) N1CCN(Cc2cc(Cl)cc(O)c2)CC1; CC(=O)N1CCN( CC1)Cc2cc(cc(c2)Cl)O |
1-{4-[(3-chloro-5-hydroxyphenyl)methyl]piperazin-1-yl}ethan-1-one |
| 36003 | OJP | 1 | C11 H17 N3 O2 | InChI=1S/C11H17N3O2/c1-2- 11(16)12-6-4-3-5-10-13-7- 9(8-15)14-10/h2,7,15H,1,3 -6,8H2,(H,12,16)(H,13,14); MRXPIIRFCTXJFT-UHFFFAOYSA-N |
C=CC(=O)NCCCCc1[nH]cc(n1)CO; c1c(nc(CCCC NC(/C=C)=O)n1)CO; OCc1c[nH]c(CCCCNC(=O)C =C)n1 |
N-{4-[4-(hydroxymethyl)-1H-imidazol-2-yl]butyl}prop-2-enamide |
| 36004 | OJQ | 6 | C11 H15 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)/p+1; PXWFNGNWQUPGPJ-UHFFFAOYSA-O |
Cc1c(c(c(cn1)COP(=O)(O)O)C[NH2+]c2conc2O )O; Cc1ncc(CO[P](O)(O)=O)c(C[NH2+]c2conc 2O)c1O |
[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methyl-(3-oxidanyl-1,2-oxazol-4-yl)azanium |
| 36005 | OJR CHEMBL5555936 |
1 | C24 H31 N7 O2 S | InChI=1S/C24H31N7O2S/c25- 34(32,33)23-20(15-16-7-11 -26-12-8-16)5-6-21(22(23) 24-28-30-31-29-24)19-3-1- 17(2-4-19)18-9-13-27-14-1 0-18/h1-6,16,18,26-27H,7- 15H2,(H2,25,32,33)(H,28,2 9,30,31); LHOHTNKBXFSQBC-UHFFFAOYSA-N |
NS(=O)(=O)c1c(ccc(c1c1nnn[NH]1)c1ccc(cc1 )C1CCNCC1)CC1CCNCC1; N[S](=O)(=O)c1c(CC2 CCNCC2)ccc(c3ccc(cc3)C4CCNCC4)c1c5[nH]nn n5; c1cc(ccc1c2ccc(c(c2c3[nH]nnn3)S(=O)( =O)N)CC4CCNCC4)C5CCNCC5 |
(2P)-4'-(piperidin-4-yl)-4-[(piperidin-4-yl)methyl]-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide |
| 36006 | OJT CHEMBL4755111 |
2 | C36 H36 Cl2 N4 O5 S | InChI=1S/C36H36Cl2N4O5S/c 1-22-26(11-12-28(32(22)38 )46-18-17-42-15-13-41(2)1 4-16-42)30-31-34(47-29(36 (43)44)20-23-7-4-5-10-27( 23)45-3)39-21-40-35(31)48 -33(30)24-8-6-9-25(37)19- 24/h4-12,19,21,29H,13-18, 20H2,1-3H3,(H,43,44)/t29- /m1/s1; ZDIFLDSDDULOSG-GDLZYMKVSA-N |
Cc1c(ccc(c1Cl)OCCN2CCN(CC2)C)c3c4c(ncnc4 sc3c5cccc(c5)Cl)OC(Cc6ccccc6OC)C(=O)O; C Oc1ccccc1C[C@@H](Oc2ncnc3sc(c4cccc(Cl)c4 )c(c5ccc(OCCN6CCN(C)CC6)c(Cl)c5C)c23)C(O )=O; Cc1c(ccc(c1Cl)OCCN2CCN(CC2)C)c3c4c( ncnc4sc3c5cccc(c5)Cl)O[C@H](Cc6ccccc6OC) C(=O)O; COc1ccccc1C[CH](Oc2ncnc3sc(c4ccc c(Cl)c4)c(c5ccc(OCCN6CCN(C)CC6)c(Cl)c5C) c23)C(O)=O |
(2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid |
| 36007 | OJU | 0 | C18 H33 Cl N5 O12 P2 | InChI=1S/C18H32ClN5O12P2/ c1-24(2,7-3-5-21-14(25)10 -19)8-9-33-37(29,30)36-38 (31,32)34-11-12-15(26)16( 27)17(35-12)23-6-4-13(20) 22-18(23)28/h4,6,12,15-17 ,26-27H,3,5,7-11H2,1-2H3, (H4-,20,21,22,25,28,29,30 ,31,32)/p+1; WZACJIDOHFHVTD-UHFFFAOYSA-O |
C[N+](C)(CCCNC(=O)CCl)CCO[P](O)(=O)O[P]( O)(=O)OCC1OC(C(O)C1O)N2C=CC(=NC2=O)N; C[ N+](C)(CCCNC(=O)CCl)CCOP(=O)(O)OP(=O)(O) OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O |
2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxyethyl-[3-(2-chloranylethanoylamino)propyl]-dimethyl-azanium; Cytidine-diphosphate with a thiol-reactive chloroacetamide (cross-linker) |
| 36008 | OJW CHEMBL4790822 |
1 | C38 H38 Cl F N6 O6 S | InChI=1S/C38H38ClFN6O6S/c 1-23-26(8-9-28(34(23)39)4 9-19-18-46-16-14-44(2)15- 17-46)32-33-36(41-22-42-3 7(33)53-35(32)29-10-11-31 (40)51-29)52-30(38(47)48) 20-24-6-4-5-7-27(24)50-21 -25-12-13-43-45(25)3/h4-1 3,22,30H,14-21H2,1-3H3,(H ,47,48)/t30-/m1/s1; AQVKIYGPKKZICS-SSEXGKCCSA-N |
Cc1c(ccc(c1Cl)OCCN2CCN(CC2)C)c3c4c(ncnc4 sc3c5ccc(o5)F)O[C@H](Cc6ccccc6OCc7ccnn7C )C(=O)O; Cc1c(ccc(c1Cl)OCCN2CCN(CC2)C)c3 c4c(ncnc4sc3c5ccc(o5)F)OC(Cc6ccccc6OCc7c cnn7C)C(=O)O; CN1CCN(CCOc2ccc(c(C)c2Cl)c 3c(sc4ncnc(O[C@H](Cc5ccccc5OCc6ccnn6C)C( O)=O)c34)c7oc(F)cc7)CC1; CN1CCN(CCOc2ccc (c(C)c2Cl)c3c(sc4ncnc(O[CH](Cc5ccccc5OCc 6ccnn6C)C(O)=O)c34)c7oc(F)cc7)CC1 |
(2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluoranylfuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-methylpyrazol-3-yl)methoxy]phenyl]propanoic acid |
| 36009 | OJX | 4 | C6 H7 N2 O3 | InChI=1S/C6H6N2O3/c1-4-2- 7-5(6(9)10)3-8(4)11/h2-3H ,1H3,(H-,7,9,10,11)/p+1; SVUSRFFHFGAVHH-UHFFFAOYSA-O |
Cc1cnc(c[n+]1O)C(O)=O; Cc1cnc(c[n+]1O)C( =O)O |
5-methyl-4-oxidanyl-pyrazin-4-ium-2-carboxylic acid |
| 36010 | OJY | 0 | C9 H15 N3 O3 | InChI=1S/C9H15N3O3/c10-7( 9(14)15)2-1-3-8-11-4-6(5- 13)12-8/h4,7,13H,1-3,5,10 H2,(H,11,12)(H,14,15)/t7- /m0/s1; LQZCDDAMPJTCPF-ZETCQYMHSA-N |
c1c([nH]c(n1)CCCC(C(=O)O)N)CO; c1c([nH]c (n1)CCC[C@@H](C(=O)O)N)CO; C(c1nc(CO)cn1 )CCC(C(=O)O)N; N[CH](CCCc1[nH]c(CO)cn1)C (O)=O; N[C@@H](CCCc1[nH]c(CO)cn1)C(O)=O |
5-[5-(hydroxymethyl)-1H-imidazol-2-yl]-L-norvaline |
| 36011 | OK0 CHEMBL5566592 |
1 | C19 H19 F3 N6 O2 S | InChI=1S/C19H19F3N6O2S/c2 0-19(21,22)15-6-5-14(16(1 7(15)31(23,29)30)18-25-27 -28-26-18)13-3-1-11(2-4-1 3)12-7-9-24-10-8-12/h1-6, 12,24H,7-10H2,(H2,23,29,3 0)(H,25,26,27,28); IVCVEUVKOPZGEI-UHFFFAOYSA-N |
N[S](=O)(=O)c1c(ccc(c2ccc(cc2)C3CCNCC3)c 1c4[nH]nnn4)C(F)(F)F; c1cc(ccc1c2ccc(c(c 2c3[nH]nnn3)S(=O)(=O)N)C(F)(F)F)C4CCNCC4 ; FC(F)(F)c1ccc(c(c1S(N)(=O)=O)c1nnn[NH] 1)c1ccc(cc1)C1CCNCC1 |
(2M)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)-4-(trifluoromethyl)[1,1'-biphenyl]-3-sulfonamide |
| 36012 | OK1 CHEMBL3634600 ZINC000473158231 |
3 | C15 H16 Cl N O5 | InChI=1S/C15H16ClNO5/c16- 10-6-11-13(7-12(10)21-8-9 -2-1-3-9)22-15(20)17(11)5 -4-14(18)19/h6-7,9H,1-5,8 H2,(H,18,19); VZSAISDQEBTHJE-UHFFFAOYSA-N |
c1c2c(cc(c1Cl)OCC3CCC3)OC(=O)N2CCC(=O)O; OC(=O)CCN1C(=O)Oc2cc(OCC3CCC3)c(Cl)cc12 |
3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid |
| 36013 | OK2 CHEMBL4758300 |
1 | C40 H38 Cl F N6 O5 S | InChI=1S/C40H38ClFN6O5S/c 1-25-30(11-12-32(36(25)41 )51-20-19-48-17-15-47(2)1 6-18-48)34-35-38(45-24-46 -39(35)54-37(34)26-7-9-28 (42)10-8-26)53-33(40(49)5 0)21-27-5-3-4-6-31(27)52- 23-29-22-43-13-14-44-29/h 3-14,22,24,33H,15-21,23H2 ,1-2H3,(H,49,50)/t33-/m1/ s1; SADZXBZFMGZHNM-MGBGTMOVSA-N |
Cc1c(ccc(c1Cl)OCCN2CCN(CC2)C)c3c4c(ncnc4 sc3c5ccc(cc5)F)O[C@H](Cc6ccccc6OCc7cnccn 7)C(=O)O; CN1CCN(CCOc2ccc(c(C)c2Cl)c3c(s c4ncnc(O[CH](Cc5ccccc5OCc6cnccn6)C(O)=O) c34)c7ccc(F)cc7)CC1; Cc1c(ccc(c1Cl)OCCN2 CCN(CC2)C)c3c4c(ncnc4sc3c5ccc(cc5)F)OC(C c6ccccc6OCc7cnccn7)C(=O)O; CN1CCN(CCOc2c cc(c(C)c2Cl)c3c(sc4ncnc(O[C@H](Cc5ccccc5 OCc6cnccn6)C(O)=O)c34)c7ccc(F)cc7)CC1 |
(2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoic acid |
| 36014 | OK3 CHEMBL4461260 |
9 | C17 H18 B N2 O6 | InChI=1S/C17H18BN2O6/c19- 9-10-4-6-11(7-5-10)16(21) 20-14-8-12-2-1-3-13(17(22 )23)15(12)26-18(14,24)25/ h1-7,14,24-25H,8-9,19H2,( H,20,21)(H,22,23)/q-1/t14 -/m0/s1; QLXKUYDHLJOWQG-AWEZNQCLSA-N |
NCc1ccc(cc1)C(=O)N[C@H]2Cc3cccc(C(O)=O)c 3O[B-]2(O)O; [B-]1(C(Cc2cccc(c2O1)C(=O)O )NC(=O)c3ccc(cc3)CN)(O)O; [B-]1([C@H](Cc 2cccc(c2O1)C(=O)O)NC(=O)c3ccc(cc3)CN)(O) O; NCc1ccc(cc1)C(=O)N[CH]2Cc3cccc(C(O)=O )c3O[B-]2(O)O |
(4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid |
| 36015 | OK4 | 1 | C19 H32 N6 O5 | InChI=1S/C19H32N6O5/c1-10 (2)16(17(20)28)25-19(30)1 4(24-18(29)11(3)22-12(4)2 7)6-5-7-15-21-8-13(9-26)2 3-15/h8,10-11,14,16,26H,5 -7,9H2,1-4H3,(H2,20,28)(H ,21,23)(H,22,27)(H,24,29) (H,25,30)/t11-,14-,16-/m0 /s1; QZMKEXBPFOEOMP-PJODQICGSA-N |
C(=O)(C)NC(C)C(=O)NC(C(=O)NC(C(N)=O)C(C) C)CCCc1nc(CO)cn1; CC(C)[C@H](NC(=O)[C@H] (CCCc1[nH]c(CO)cn1)NC(=O)[C@H](C)NC(C)=O )C(N)=O; CC(C)C(C(=O)N)NC(=O)C(CCCc1[nH] c(cn1)CO)NC(=O)C(C)NC(=O)C; C[C@@H](C(=O )N[C@@H](CCCc1[nH]c(cn1)CO)C(=O)N[C@@H]( C(C)C)C(=O)N)NC(=O)C; CC(C)[CH](NC(=O)[C H](CCCc1[nH]c(CO)cn1)NC(=O)[CH](C)NC(C)= O)C(N)=O |
N-acetyl-L-alanyl-5-[5-(hydroxymethyl)-1H-imidazol-2-yl]-L-norvalyl-L-valinamide |
| 36016 | OK5 CHEMBL4788274 |
2 | C47 H44 Cl F N6 O6 S | InChI=1S/C47H44ClFN6O6S/c 1-29-34(16-17-38(42(29)48 )59-25-24-55-22-20-54(2)2 1-23-55)40-41-45(51-28-52 -46(41)62-43(40)30-12-14- 32(49)15-13-30)61-39(47(5 6)57)26-31-8-4-6-10-36(31 )60-27-33-18-19-50-44(53- 33)35-9-5-7-11-37(35)58-3 /h4-19,28,39H,20-27H2,1-3 H3,(H,56,57)/t39-/m1/s1; PKYIMGFMRFVOMB-LDLOPFEMSA-N |
COc1ccccc1c2nccc(COc3ccccc3C[C@@H](Oc4nc nc5sc(c6ccc(F)cc6)c(c7ccc(OCCN8CCN(C)CC8 )c(Cl)c7C)c45)C(O)=O)n2; Cc1c(ccc(c1Cl)O CCN2CCN(CC2)C)c3c4c(ncnc4sc3c5ccc(cc5)F) OC(Cc6ccccc6OCc7ccnc(n7)c8ccccc8OC)C(=O) O; COc1ccccc1c2nccc(COc3ccccc3C[CH](Oc4n cnc5sc(c6ccc(F)cc6)c(c7ccc(OCCN8CCN(C)CC 8)c(Cl)c7C)c45)C(O)=O)n2; Cc1c(ccc(c1Cl) OCCN2CCN(CC2)C)c3c4c(ncnc4sc3c5ccc(cc5)F )O[C@H](Cc6ccccc6OCc7ccnc(n7)c8ccccc8OC) C(=O)O |
(2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid |
| 36017 | OK6 CHEMBL5204143 |
2 | C27 H29 N9 O13 P2 | InChI=1S/C27H29N9O13P2/c2 8-21-15-12(11-4-2-1-3-5-1 1)6-35(22(15)31-9-30-21)2 5-18(38)19-14(47-25)8-45- 51(42,43)49-20-17(37)13(7 -44-50(40,41)48-19)46-26( 20)36-10-32-16-23(36)33-2 7(29)34-24(16)39/h1-6,9-1 0,13-14,17-20,25-26,37-38 H,7-8H2,(H,40,41)(H,42,43 )(H2,28,30,31)(H3,29,33,3 4,39)/t13-,14-,17-,18-,19 -,20-,25-,26-/m1/s1; FBIPVHNFXGBUQO-RTZOWOBBSA-N |
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O) (=O)O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O) O[CH]3[CH]4O)n6cc(c7ccccc7)c8c(N)ncnc68; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[ P](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5 CO[P](O)(=O)O[C@@H]3[C@@H]4O)n6cc(c7cccc c7)c8c(N)ncnc68; c1ccc(cc1)c2cn(c3c2c(nc n3)N)C4C(C5C(O4)COP(=O)(OC6C(C(COP(=O)(O 5)O)OC6n7cnc8c7N=C(NC8=O)N)O)O)O; c1ccc( cc1)c2cn(c3c2c(ncn3)N)[C@H]4[C@@H]([C@H] 5[C@H](O4)COP(=O)(O[C@@H]6[C@@H]([C@@H]( COP(=O)(O5)O)O[C@H]6n7cnc8c7N=C(NC8=O)N) O)O)O |
2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-(4-azanyl-5-phenyl-pyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one; 2',3'-cyclic-GMP-7-deazaphenyl-AMP |
| 36018 | OK7 ZINC000000281105 |
2 | C6 H7 N O S | InChI=1S/C6H7NOS/c1-5(8)7 -6-3-2-4-9-6/h2-4H,1H3,(H ,7,8); FSATURPVOMZWBY-UHFFFAOYSA-N |
CC(=O)Nc1sccc1; CC(=O)Nc1cccs1 | N-(thiophen-2-yl)acetamide |
| 36019 | OK8 ZINC000004096553 |
5 | C13 H19 N4 O12 P | InChI=1S/C13H19N4O12P/c14 -10-7(11(22)16-4(13(23)24 )1-6(18)19)15-3-17(10)12- 9(21)8(20)5(29-12)2-28-30 (25,26)27/h3-5,8-9,12,20- 21H,1-2,14H2,(H,16,22)(H, 18,19)(H,23,24)(H2,25,26, 27)/t4-,5+,8+,9+,12+/m0/s 1; NAQGHJTUZRHGAC-ZZZDFHIKSA-N |
c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO P(=O)(O)O)O)O)N)C(=O)N[C@@H](CC(=O)O)C(= O)O; Nc1n(cnc1C(=O)N[CH](CC(O)=O)C(O)=O) [CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O; Nc1n(cnc1C(=O)N[C@@H](CC(O)=O)C(O)=O)[C@ @H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2 O; c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N )C(=O)NC(CC(=O)O)C(=O)O |
(2~{S})-2-[[5-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]car bonylamino]butanedioic acid; SAICAR |
| 36020 | OK9 | 1 | C16 H16 N2 O3 S2 | InChI=1S/C16H16N2O3S2/c19 -11-12(17-16(20)14-2-1-9- 22-14)10-13-3-4-15(23-13) 18-5-7-21-8-6-18/h1-4,9-1 1H,5-8H2,(H,17,20)/b12-10 -; KZHJLIYVOMIHCX-BENRWUELSA-N |
O=CC(/NC(=O)c1sccc1)=C/c2sc(cc2)N3CCOCC3 ; O=CC(NC(=O)c1sccc1)=Cc2sc(cc2)N3CCOCC3 ; c1cc(sc1)C(=O)N/C(=C\c2ccc(s2)N3CCOCC3 )/C=O; c1cc(sc1)C(=O)NC(=Cc2ccc(s2)N3CCO CC3)C=O; O=C\C(NC(=O)c1cccs1)=C\c1ccc(s1 )N1CCOCC1 |
N-{(1Z)-1-[5-(morpholin-4-yl)thiophen-2-yl]-3-oxoprop-1-en-2-yl}thiophene-2-carboxamide |
| 36021 | OKA CHEMBL280487 DB02169 ZINC000085601542 |
4 | C44 H68 O13 | InChI=1S/C44H68O13/c1-25- 21-34(55-44(23-25)35(46)1 2-11-31(54-44)24-41(6,50) 40(48)49)26(2)9-10-30-14- 18-43(53-30)19-15-33-39(5 7-43)36(47)29(5)38(52-33) 32(45)22-28(4)37-27(3)13- 17-42(56-37)16-7-8-20-51- 42/h9-10,23,26-28,30-39,4 5-47,50H,5,7-8,11-22,24H2 ,1-4,6H3,(H,48,49)/b10-9+ /t26-,27-,28+,30+,31+,32+ ,33-,34+,35-,36-,37+,38+, 39-,41-,42+,43-,44-/m1/s1; QNDVLZJODHBUFM-WFXQOWMNSA-N |
C[CH]1CC[C]2(CCCCO2)O[CH]1[CH](C)C[CH](O )[CH]3O[CH]4CC[C]5(CC[CH](O5)C=C[CH](C)[ CH]6CC(=C[C]7(O[CH](CC[CH]7O)C[C](C)(O)C (O)=O)O6)C)O[CH]4[CH](O)C3=C; C[C@@H]1CC [C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C @@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O 4)CC[C@@H](O5)\C=C\[C@@H](C)[C@@H]6CC(=C [C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(= O)O)O)O)C)O)O; CC1CCC2(CCCCO2)OC1C(C)CC( C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6 CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O )O; C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H ](C)C[C@H](O)[C@H]3O[C@@H]4CC[C@@]5(CC[C @@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7 (O[C@@H](CC[C@H]7O)C[C@@](C)(O)C(O)=O)O6 )C)O[C@H]4[C@H](O)C3=C; O=C(O)C(O)(C)CC7 OC1(OC(CC(=C1)C)C(/C=C/C6OC2(OC3C(O)\C(= C)C(OC3CC2)C(O)CC(C5OC4(OCCCC4)CCC5C)C)C C6)C)C(O)CC7 |
OKADAIC ACID; 9,10-DEEPITHIO-9,10-DIDEHYDROACANTHIFOLICIN |
| 36022 | OKC CHEMBL5562403 |
1 | C18 H20 N6 O2 S | InChI=1S/C18H20N6O2S/c19- 27(25,26)16-3-1-2-15(17(1 6)18-21-23-24-22-18)14-6- 4-12(5-7-14)13-8-10-20-11 -9-13/h1-7,13,20H,8-11H2, (H2,19,25,26)(H,21,22,23, 24); JLWPVVFPXXZFHC-UHFFFAOYSA-N |
c1cc(c(c(c1)S(=O)(=O)N)c2[nH]nnn2)c3ccc( cc3)C4CCNCC4; N[S](=O)(=O)c1cccc(c2ccc(c c2)C3CCNCC3)c1c4[nH]nnn4; NS(=O)(=O)c1cc cc(c1c1nnn[NH]1)c1ccc(cc1)C1CCNCC1 |
(2M)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide |
| 36023 | OKD CHEMBL1234976 ZINC000058633045 |
1 | C24 H41 N5 O12 | InChI=1S/C24H41N5O12/c1-3 7-8-9-38-10-11-39-12-13-4 0-14-15-41-17-18-16-29(28 -27-18)7-3-2-4-19(22(32)3 3)25-24(36)26-20(23(34)35 )5-6-21(30)31/h16,19-20H, 2-15,17H2,1H3,(H,30,31)(H ,32,33)(H,34,35)(H2,25,26 ,36)/t19-,20-/m0/s1; USQOBCXXBZGYAH-PMACEKPBSA-N |
COCCOCCOCCOCCOCc1cn(CCCC[C@H](NC(=O)N[C@ @H](CCC(O)=O)C(O)=O)C(O)=O)nn1; O=C(O)C( NC(=O)NC(C(=O)O)CCCCn1nnc(c1)COCCOCCOCCO CCOC)CCC(=O)O; COCCOCCOCCOCCOCc1cn(nn1)C CCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O) C(=O)O; COCCOCCOCCOCCOCc1cn(CCCC[CH](NC( =O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)nn1; COC COCCOCCOCCOCc1cn(nn1)CCCCC(C(=O)O)NC(=O) NC(CCC(=O)O)C(=O)O |
N-({(1S)-1-CARBOXY-5-[4-(2,5,8,11,14-PENTAOXAPENTADEC-1-YL)-1H-1,2,3-TRIAZOL-1-YL]PENTYL}CARBAMOYL)-L-GLUTAMIC ACID |
| 36024 | OKE CHEMBL3786715 ZINC000000409349 |
3 | C8 H10 O3 | InChI=1S/C8H10O3/c1-11-7- 4-2-3-6(5-9)8(7)10/h2-4,9 -10H,5H2,1H3; OSZHSESNQIMXMZ-UHFFFAOYSA-N |
COc1cccc(c1O)CO; COc1cccc(CO)c1O | 2-(hydroxymethyl)-6-methoxy-phenol; o-vanillin |
| 36025 | OKF ZINC000000941040 |
1 | C24 H21 N O2 | InChI=1S/C24H21NO2/c1-17- 12-13-21-20(16-17)23(18-8 -4-2-5-9-18)24(19-10-6-3- 7-11-19)25(21)15-14-22(26 )27/h2-13,16H,14-15H2,1H3 ,(H,26,27); PTAQSYCAZMXLFA-UHFFFAOYSA-N |
O=C(O)CCn1c2ccc(C)cc2c(c2ccccc2)c1c1cccc c1; Cc1ccc2c(c1)c(c(n2CCC(=O)O)c3ccccc3) c4ccccc4; Cc1ccc2n(CCC(O)=O)c(c3ccccc3)c (c4ccccc4)c2c1 |
3-(5-methyl-2,3-diphenyl-1H-indol-1-yl)propanoic acid |
| 36026 | OKG | 1 | C4 H5 O5 | InChI=1S/C4H6O5/c5-3(6)1- 2-4(7)9-8/h8H,1-2H2,(H,5, 6)/p-1; WBOQHFMXKCEWSQ-UHFFFAOYSA-M |
C(CC(=O)O[O-])C(=O)O; OC(=O)CCC(=O)O[O-] | 4-peroxy-4-oxobutanoic acid |
| 36027 | OKH ZINC000058661266 |
2 | C28 H32 Cl N3 O3 | InChI=1S/C28H32ClN3O3/c29 -21-14-11-19(12-15-21)26- 31-23-16-13-20(28(34)35)1 7-24(23)32(26)25(18-7-3-1 -4-8-18)27(33)30-22-9-5-2 -6-10-22/h11-18,22,25H,1- 10H2,(H,30,33)(H,34,35)/t 25-/m0/s1; BGTNSFBYQMPTOK-VWLOTQADSA-N |
c1cc(ccc1c2nc3ccc(cc3n2[C@@H](C4CCCCC4)C (=O)NC5CCCCC5)C(=O)O)Cl; OC(=O)c1ccc2nc( n([C@@H](C3CCCCC3)C(=O)NC4CCCCC4)c2c1)c5 ccc(Cl)cc5; O=C(O)c2ccc3nc(c1ccc(Cl)cc1) n(c3c2)C(C(=O)NC4CCCCC4)C5CCCCC5; OC(=O) c1ccc2nc(n([CH](C3CCCCC3)C(=O)NC4CCCCC4) c2c1)c5ccc(Cl)cc5; c1cc(ccc1c2nc3ccc(cc3 n2C(C4CCCCC4)C(=O)NC5CCCCC5)C(=O)O)Cl |
2-(4-chlorophenyl)-1-[(1S)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]-1H-benzimidazole-6-carboxylic acid |
| 36028 | OKI ZINC000058633048 |
2 | C27 H32 Cl N3 O | InChI=1S/C27H32ClN3O/c28- 21-17-15-20(16-18-21)26-3 0-23-13-7-8-14-24(23)31(2 6)25(19-9-3-1-4-10-19)27( 32)29-22-11-5-2-6-12-22/h 7-8,13-19,22,25H,1-6,9-12 H2,(H,29,32)/t25-/m0/s1; DZGNRZLPMHOISU-VWLOTQADSA-N |
Clc1ccc(cc1)c2nc3ccccc3n2[C@@H](C4CCCCC4 )C(=O)NC5CCCCC5; Clc5ccc(c2nc1ccccc1n2C( C(=O)NC3CCCCC3)C4CCCCC4)cc5; c1ccc2c(c1) nc(n2[C@@H](C3CCCCC3)C(=O)NC4CCCCC4)c5cc c(cc5)Cl; Clc1ccc(cc1)c2nc3ccccc3n2[CH]( C4CCCCC4)C(=O)NC5CCCCC5; c1ccc2c(c1)nc(n 2C(C3CCCCC3)C(=O)NC4CCCCC4)c5ccc(cc5)Cl |
(2S)-2-[2-(4-chlorophenyl)-1H-benzimidazol-1-yl]-N,2-dicyclohexylethanamide |
| 36029 | OKJ ZINC000098209264 |
0 | C10 H13 N O3 | InChI=1S/C10H13NO3/c11-9( 10(14)6-12)5-7-1-3-8(13)4 -2-7/h1-4,6,9-10,13-14H,5 ,11H2/t9-,10+/m0/s1; NRVTUDHUXQCQSW-VHSXEESVSA-N |
c1cc(ccc1C[C@@H]([C@@H](C=O)O)N)O; N[C@@ H](Cc1ccc(O)cc1)[C@H](O)C=O; O=CC(O)C(N) Cc1ccc(O)cc1; c1cc(ccc1CC(C(C=O)O)N)O; N [CH](Cc1ccc(O)cc1)[CH](O)C=O |
(2S,3S)-3-amino-2-hydroxy-4-(4-hydroxyphenyl)butanal |
| 36030 | OKL CHEMBL3730241 |
5 | C10 H13 Cl N4 O2 | InChI=1S/C10H13ClN4O2/c1- 2-3-4-5-15-7-6(12-9(11)13 -7)8(16)14-10(15)17/h2-5H 2,1H3,(H,12,13)(H,14,16,1 7); CGAMDQCXAAOFSR-UHFFFAOYSA-N |
CCCCCN1c2c([nH]c(n2)Cl)C(=O)NC1=O; CCCCC N1C(=O)NC(=O)c2[nH]c(Cl)nc12 |
8-chloranyl-3-pentyl-7H-purine-2,6-dione |
| 36031 | OKM ZINC000013540805 |
4 | C8 H15 N5 O | InChI=1S/C8H15N5O/c1-4-9- 6-11-7(10-5(2)3)13-8(14)1 2-6/h5H,4H2,1-3H3,(H3,9,1 0,11,12,13,14); NFMIMWNQWAWNDW-UHFFFAOYSA-N |
CCNc1nc(nc(n1)O)NC(C)C; CC(Nc1nc(nc(NCC) n1)O)C; CCNc1nc(O)nc(NC(C)C)n1 |
4-(ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-ol |
| 36032 | OKN | 0 | C10 H16 N3 O6 P S | InChI=1S/C10H16N3O6PS/c1- 5-3-13(10(15)12-9(5)11)8- 2-6(14)7(19-8)4-18-20(16, 17)21/h3,6-8,14H,2,4H2,1H 3,(H2,11,12,15)(H2,16,17, 21)/t6-,7+,8+/m0/s1; UZWQYGFEEXJOHY-XLPZGREQSA-N |
CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2 )COP(=O)(O)S)O; CC1=CN(C(=O)N=C1N)C2CC(C (O2)COP(=O)(O)S)O; CC1=CN([C@H]2C[C@H](O )[C@@H](CO[P](O)(S)=O)O2)C(=O)N=C1N; CC1 =CN([CH]2C[CH](O)[CH](CO[P](O)(S)=O)O2)C (=O)N=C1N |
5'-methyl-2'-deoxycytidine-5'-phosphorothioate |
| 36033 | OKO CHEMBL4434674 ZINC000095938263 |
1 | C24 H28 N6 O5 S | InChI=1S/C24H28N6O5S/c1-1 4-11-30(12-15(2)34-14)13- 18-9-26-23(35-18)19-5-16( 6-21-20(19)10-27-28-21)17 -7-22(29-36(4,31)32)24(33 -3)25-8-17/h5-10,14-15,29 H,11-13H2,1-4H3,(H,27,28) /t14-,15+; NLUPPCTVKHDVIQ-GASCZTMLSA-N |
COc1ncc(cc1N[S](C)(=O)=O)c2cc3[nH]ncc3c( c2)c4oc(CN5C[C@@H](C)O[C@@H](C)C5)cn4; C C1CN(CC(O1)C)Cc2cnc(o2)c3cc(cc4c3cn[nH]4 )c5cc(c(nc5)OC)NS(=O)(=O)C; C[C@@H]1CN(C [C@@H](O1)C)Cc2cnc(o2)c3cc(cc4c3cn[nH]4) c5cc(c(nc5)OC)NS(=O)(=O)C; COc1ncc(cc1N[ S](C)(=O)=O)c2cc3[nH]ncc3c(c2)c4oc(CN5C[ CH](C)O[CH](C)C5)cn4 |
N-[5-[4-(5-{[(2R,6S)-2,6-DIMETHYL-4-MORPHOLINYL]METHYL}-1,3-OXAZOL-2-YL)-1H-INDAZOL-6-YL]-2-(METHYLOXY)-3-PYRIDINYL]METHANESULFONAMIDE |
| 36034 | OKP CHEMBL3546227 ZINC000170188501 |
4 | C8 H21 B N2 O2 | InChI=1S/C8H21BN2O2/c10-6 -4-8-11-7-3-1-2-5-9(12)13 /h11-13H,1-8,10H2; WPADTVBHZOIAHR-UHFFFAOYSA-N |
NCCCNCCCCCB(O)O; C(B(O)O)CCCCNCCCN; B(CC CCCNCCCN)(O)O |
{5-[(3-aminopropyl)amino]pentyl}boronic acid |
| 36035 | OKQ | 0 | C10 H16 N3 O7 P S | InChI=1S/C10H16N3O7PS/c1- 18-8-7(14)5(4-19-21(16,17 )22)20-9(8)13-3-2-6(11)12 -10(13)15/h2-3,5,7-9,14H, 4H2,1H3,(H2,11,12,15)(H2, 16,17,22)/t5-,7-,8-,9-/m1 /s1; JKIZWHJBBPPNBB-ZOQUXTDFSA-N |
CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2 =O)N)COP(=O)(O)S)O; CO[CH]1[CH](O)[CH](C O[P](O)(S)=O)O[CH]1N2C=CC(=NC2=O)N; CO[C @@H]1[C@H](O)[C@@H](CO[P](O)(S)=O)O[C@H] 1N2C=CC(=NC2=O)N; COC1C(C(OC1N2C=CC(=NC2 =O)N)COP(=O)(O)S)O |
2'-O-methylcytidine-5'-phosphorothioate |
| 36036 | OKR | 5 | C20 H28 N10 O21 P4 | InChI=1S/C20H28N10O21P4/c 21-19-25-13-7(15(34)27-19 )23-3-29(13)17-11(33)9(31 )5(47-17)1-45-53(39,40)49 -12-10(32)6(2-46-54(41,42 )51-55(43,44)50-52(36,37) 38)48-18(12)30-4-24-8-14( 30)26-20(22)28-16(8)35/h3 -6,9-12,17-18,31-33H,1-2H 2,(H,39,40)(H,41,42)(H,43 ,44)(H2,36,37,38)(H3,21,2 5,27,34)(H3,22,26,28,35)/ t5-,6-,9-,10-,11-,12-,17- ,18-/m1/s1; GILDQNNERNWCKN-MHARETSRSA-N |
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4 n5cnc6c5N=C(NC6=O)N)COP(=O)(O)OP(=O)(O)O P(=O)(O)O)O)O)O)N=C(NC2=O)N; NC1=Nc2n(cn c2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[C@ @H]4[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(= O)O[P](O)(O)=O)O[C@H]4n5cnc6C(=O)NC(=Nc5 6)N)[C@@H](O)[C@H]3O; NC1=Nc2n(cnc2C(=O) N1)[CH]3O[CH](CO[P](O)(=O)O[CH]4[CH](O)[ CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O) O[CH]4n5cnc6C(=O)NC(=Nc56)N)[CH](O)[CH]3 O; c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3 )COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4n 5cnc6c5N=C(NC6=O)N)COP(=O)(O)OP(=O)(O)OP (=O)(O)O)O)O)O)N=C(NC2=O)N |
[[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
| 36037 | OKS ZINC000141111346 |
2 | C8 H18 N2 O2 | InChI=1S/C8H18N2O2/c9-7-5 -3-1-2-4-6-8(11)10-12/h12 H,1-7,9H2,(H,10,11); GPJAXDUQXFPTEI-UHFFFAOYSA-N |
C(CCCCCCC(=O)NO)N; C(CCCC(=O)NO)CCCN; NC CCCCCCC(=O)NO |
8-amino-N-hydroxyoctanamide |
| 36038 | OKT | 0 | C10 H15 N2 O8 P S | InChI=1S/C10H15N2O8PS/c1- 18-8-7(14)5(4-19-21(16,17 )22)20-9(8)12-3-2-6(13)11 -10(12)15/h2-3,5,7-9,14H, 4H2,1H3,(H,11,13,15)(H2,1 6,17,22)/t5-,7-,8-,9-/m1/ s1; IEWLRLDHDVZUFQ-ZOQUXTDFSA-N |
CO[CH]1[CH](O)[CH](CO[P](O)(S)=O)O[CH]1N 2C=CC(=O)NC2=O; CO[C@@H]1[C@@H]([C@H](O[ C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)S)O; CO[C @@H]1[C@H](O)[C@@H](CO[P](O)(S)=O)O[C@H] 1N2C=CC(=O)NC2=O; COC1C(C(OC1N2C=CC(=O)N C2=O)COP(=O)(O)S)O |
2'-O-methyluridine-5'-phosphorothioate |
| 36039 | OKU | 1 | C35 H36 N6 O5 | InChI=1S/C35H36N6O5/c1-21 -12-23(13-27-20-37-40-30( 21)27)15-29-33(43)41(2)7- 9-46-11-10-45-8-3-4-22-14 -28-31(36-19-22)39-34(44) 35(28)17-25-6-5-24(32(42) 38-29)16-26(25)18-35/h3-6 ,12-14,16,19-20,29H,7-11, 15,17-18H2,1-2H3,(H,37,40 )(H,38,42)(H,36,39,44)/b4 -3+/t29-,35-/m1/s1; LJMGRDULDLZQAJ-ATKWODBQSA-N |
Cc1cc(cc2c1n[nH]c2)C[C@@H]3C(=O)N(CCOCCO C/C=C/c4cc5c(nc4)NC(=O)[C@@]56Cc7ccc(cc7 C6)C(=O)N3)C; CN1CCOCCOCC=Cc2cnc3NC(=O)[ C]4(Cc5ccc(cc5C4)C(=O)N[CH](Cc6cc(C)c7n[ nH]cc7c6)C1=O)c3c2; Cc1cc(cc2c1n[nH]c2)C C3C(=O)N(CCOCCOCC=Cc4cc5c(nc4)NC(=O)C56C c7ccc(cc7C6)C(=O)N3)C; CN1CCOCCOC/C=C/c2 cnc3NC(=O)[C@@]4(Cc5ccc(cc5C4)C(=O)N[C@H ](Cc6cc(C)c7n[nH]cc7c6)C1=O)c3c2 |
(1~{R},10~{R},20~{E})-12-methyl-10-[(7-methyl-2~{H}-indazol-5-yl)methyl]-15,18-dioxa-9,12,24,26-tetrazapentacyclo[20.5.2.1^{1,4}.1^{3,7}.0^{25,28}]hentriaconta-3,5,7(30),20,22,24,28-heptaene-8,11,27-trione |
| 36040 | OKV ZINC000020181932 |
1 | C21 H22 F3 N3 O3 S | InChI=1S/C21H22F3N3O3S/c1 -15(28)27-8-7-16-13-19(5- 6-20(16)27)31(29,30)26-11 -9-25(10-12-26)18-4-2-3-1 7(14-18)21(22,23)24/h2-6, 13-14H,7-12H2,1H3; JRTCXCIMCOKGMN-UHFFFAOYSA-N |
CC(=O)N1CCc2cc(ccc12)[S](=O)(=O)N3CCN(CC 3)c4cccc(c4)C(F)(F)F; c2cc1N(C(=O)C)CCc1 cc2S(N4CCN(c3cc(ccc3)C(F)(F)F)CC4)(=O)=O ; CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)N3CCN(CC 3)c4cccc(c4)C(F)(F)F |
1-[5-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)-2,3-dihydro-1H-indol-1-yl]ethan-1-one |
| 36041 | OKW | 1 | C16 H15 Cl N2 O | InChI=1S/C16H15ClN2O/c17- 13-5-1-3-11(7-13)8-16(20) 19-15-10-18-9-12-4-2-6-14 (12)15/h1,3,5,7,9-10H,2,4 ,6,8H2,(H,19,20); NJHYHXQHRGWKMO-UHFFFAOYSA-N |
Clc1cccc(c1)CC(=O)Nc1cncc2CCCc21; c1cc(c c(c1)Cl)CC(=O)Nc2cncc3c2CCC3; Clc1cccc(C C(=O)Nc2cncc3CCCc23)c1 |
2-(3-chlorophenyl)-N-(6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl)acetamide |
| 36042 | OKX | 2 | C21 H30 N10 O19 P4 | InChI=1S/C21H30N10O19P4/c 22-15-9-16(25-3-24-15)30( 4-26-9)19-13(34)11(32)7(4 7-19)2-46-54(43,44)49-14- 12(33)8(1-45-51(36,37)6-5 2(38,39)50-53(40,41)42)48 -20(14)31-5-27-10-17(31)2 8-21(23)29-18(10)35/h3-5, 7-8,11-14,19-20,32-34H,1- 2,6H2,(H,36,37)(H,38,39)( H,43,44)(H2,22,24,25)(H2, 40,41,42)(H3,23,28,29,35) /t7-,8-,11-,12-,13-,14-,1 9-,20-/m1/s1; MOGLXPLTEXRGML-XPWFQUROSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O C4C(C(OC4n5cnc6c5N=C(NC6=O)N)COP(=O)(CP( =O)(O)OP(=O)(O)O)O)O)O)O)N; NC1=Nc2n(cnc 2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)C[P](O)( =O)O[P](O)(O)=O)[CH](O)[CH]3O[P](O)(=O)O C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc 56; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](C O[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[C@@H ](O)[C@H]3O[P](O)(=O)OC[C@H]4O[C@H]([C@H ](O)[C@@H]4O)n5cnc6c(N)ncnc56; c1nc(c2c( n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO P(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4n5cn c6c5N=C(NC6=O)N)COP(=O)(CP(=O)(O)OP(=O)( O)O)O)O)O)O)N |
[(2~{R},3~{R},4~{R},5~{R})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-[[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid |
| 36043 | OKY | 1 | C21 H21 Cl F3 N3 O3 S | InChI=1S/C21H21ClF3N3O3S/ c1-14(29)28-5-4-15-10-19( 2-3-20(15)28)32(30,31)27- 8-6-26(7-9-27)18-12-16(21 (23,24)25)11-17(22)13-18/ h2-3,10-13H,4-9H2,1H3; PDEIRNVIXFZSSJ-UHFFFAOYSA-N |
CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)N3CCN(CC3) c4cc(cc(c4)Cl)C(F)(F)F; c2cc1N(C(C)=O)CC c1cc2S(N4CCN(c3cc(cc(c3)Cl)C(F)(F)F)CC4) (=O)=O; CC(=O)N1CCc2cc(ccc12)[S](=O)(=O) N3CCN(CC3)c4cc(Cl)cc(c4)C(F)(F)F |
1-[5-({4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)-2,3-dihydro-1H-indol-1-yl]ethan-1-one |
| 36044 | OKZ | 1 | C13 H14 N2 O4 S | InChI=1S/C13H14N2O4S/c1-2 -9-14-20(18,19)11-5-3-10( 4-6-11)15-12(16)7-8-13(15 )17/h3-8,14H,2,9H2,1H3; CDNAYYFPRZRBSM-UHFFFAOYSA-N |
CCCN[S](=O)(=O)c1ccc(cc1)N2C(=O)C=CC2=O; CCCNS(=O)(=O)c1ccc(cc1)N2C(=O)C=CC2=O |
4-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{N}-propyl-benzenesulfonamide |
| 36045 | OL0 | 1 | C36 H38 N6 O5 | InChI=1S/C36H38N6O5/c1-22 -13-24(14-28-21-38-42(3)3 1(22)28)16-30-34(44)41(2) 8-10-47-12-11-46-9-4-5-23 -15-29-32(37-20-23)40-35( 45)36(29)18-26-7-6-25(33( 43)39-30)17-27(26)19-36/h 4-7,13-15,17,20-21,30H,8- 12,16,18-19H2,1-3H3,(H,39 ,43)(H,37,40,45)/b5-4+/t3 0-,36+/m1/s1; CMWUSNZCLACMEQ-CICYPKTGSA-N |
CN1CCOCCOC/C=C/c2cnc3NC(=O)[C@]4(Cc5ccc( cc5C4)C(=O)N[C@H](Cc6cc(C)c7n(C)ncc7c6)C 1=O)c3c2; Cc1cc(cc2c1n(nc2)C)C[C@@H]3C(= O)N(CCOCCOC/C=C/c4cc5c(nc4)NC(=O)[C@]56C c7ccc(cc7C6)C(=O)N3)C; Cc1cc(cc2c1n(nc2) C)CC3C(=O)N(CCOCCOCC=Cc4cc5c(nc4)NC(=O)C 56Cc7ccc(cc7C6)C(=O)N3)C; CN1CCOCCOCC=Cc 2cnc3NC(=O)[C]4(Cc5ccc(cc5C4)C(=O)N[CH]( Cc6cc(C)c7n(C)ncc7c6)C1=O)c3c2 |
(1~{S},10~{R},20~{E})-10-[(1,7-dimethylindazol-5-yl)methyl]-12-methyl-15,18-dioxa-9,12,24,26-tetrazapentacyclo[20.5.2.1^{1,4}.1^{3,7}.0^{25,28}]hentriaconta-3(30),4,6,20,22,24,28-heptaene-8,11,27-trione |
| 36046 | OL1 ZINC000039001797 |
2 | C21 H24 N2 O3 | InChI=1S/C21H24N2O3/c24-2 1(25,14-8-2-1-4-10-17-11- 5-3-6-12-17)20-23-16-19(2 6-20)18-13-7-9-15-22-18/h 3,5-7,9,11-13,15-16,24-25 H,1-2,4,8,10,14H2; PUCSKUWLMPSADN-UHFFFAOYSA-N |
OC(O)(CCCCCCc1ccccc1)c2oc(cn2)c3ccccn3; c1ccc(cc1)CCCCCCC(c2ncc(o2)c3ccccn3)(O)O ; n3c(c1oc(nc1)C(O)(O)CCCCCCc2ccccc2)ccc c3 |
7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1-diol |
| 36047 | OL2 CHEMBL1234980 ZINC000058655521 |
1 | C22 H23 N3 O6 | InChI=1S/C22H23N3O6/c1-5- 31-16-8-12(6-7-14(16)22(2 6)27)19-21(23)24-11-15(25 -19)13-9-17(28-2)20(30-4) 18(10-13)29-3/h6-11H,5H2, 1-4H3,(H2,23,24)(H,26,27); MVWFAKKKMGICFP-UHFFFAOYSA-N |
CCOc1cc(ccc1C(O)=O)c2nc(cnc2N)c3cc(OC)c( OC)c(OC)c3; O=C(O)c1ccc(cc1OCC)c2nc(cnc2 N)c3cc(OC)c(OC)c(OC)c3; CCOc1cc(ccc1C(=O )O)c2c(ncc(n2)c3cc(c(c(c3)OC)OC)OC)N |
4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-ethoxybenzoic acid |
| 36048 | OL3 | 1 | C35 H45 Co4 N7 O13 S | InChI=1S/C13H21N3O4S.4C5H 5N.C2H4O2.4Co.3H2O.4O/c17 -10(14-6-5-11(18)19)4-2-1 -3-9-12-8(7-21-9)15-13(20 )16-12;4*1-2-4-6-5-3-1;1- 2(3)4;;;;;;;;;;;/h8-9,11- 12H,1-7H2,(H,14,17)(H2,15 ,16,20);4*1-5H;2H,1H3;;;; ;3*1H2;;;;/q-2;;;;;-2;+1; 3*+2;;;;;;;/p-3/t8-,9-,12 -;;;;;;;;;;;;;;;;/m0..... .........../s1; JXTIQCHHLFQVFH-VNIQYHKJSA-K |
O.O.O.CC1O[Co]2O[Co](O1)O[Co]3OC(CCNC(=O )CCCC[CH]4SC[CH]5NC(=O)N[CH]45)O[Co](O2) O3.c6ccncc6.c7ccncc7.c8ccncc8.c9ccncc9; O.O.O.CC1O[Co]2O[Co](O1)O[Co]3OC(CCNC(=O )CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)O[Co ](O2)O3.c6ccncc6.c7ccncc7.c8ccncc8.c9ccn cc9; CC1O[Co]23(O4[Co]5(O1)(O2[Co]67(O3[ Co]4(O56)(OC(O7)CCNC(=O)CCCC[C@H]8[C@@H] 9[C@H](CS8)NC(=O)N9)([N]1=CC=CC=C1)[O])( [N]1=CC=CC=C1)[O])([N]1=CC=CC=C1)[O])[N] 1=CC=CC=C1; CC1O[Co]23(O4[Co]5(O1)(O2[Co ]67(O3[Co]4(O56)(OC(O7)CCNC(=O)CCCCC8C9C (CS8)NC(=O)N9)([N]1=CC=CC=C1)[O])([N]1=C C=CC=C1)[O])([N]1=CC=CC=C1)[O])[N]1=CC=C C=C1 |
N-biotin-C-Co4(mu3-O)4(OAc)(Py)4(H2O)3-beta-alanine |
| 36049 | OL4 | 1 | C28 H36 Co4 N6 O12 S | InChI=1S/C13H21N3O4S.3C5H 5N.4Co.4H2O.4O/c17-10(14- 6-5-11(18)19)4-2-1-3-9-12 -8(7-21-9)15-13(20)16-12; 3*1-2-4-6-5-3-1;;;;;;;;;; ;;/h8-9,11-12H,1-7H2,(H,1 4,17)(H2,15,16,20);3*1-5H ;;;;;4*1H2;;;;/q-2;;;;2*+ 1;2*+2;;;;;;;;/p-4/t8-,9- ,12-;;;;;;;;;;;;;;;/m0... ............/s1; KOZIPRFAITWGFL-FSSUFVEMSA-J |
C1C2C(C(S1)CCCCC(=O)NCCC3O[Co]45(O6[Co]7 (O4[Co]8(O3)(O7[Co]6(O58)([N]9=CC=CC=C9) [O])([N]1=CC=CC=C1)[O])([N]1=CC=CC=C1)[O ])[O])NC(=O)N2; O.O.O.O.O=C(CCCC[C@@H]1S C[C@@H]2NC(=O)N[C@H]12)NCCC3O[Co]4O[Co]O [Co]O[Co](O3)O4.c5ccncc5.c6ccncc6.c7ccnc c7; C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NC CC3O[Co]45(O6[Co]7(O4[Co]8(O3)(O7[Co]6(O 58)([N]9=CC=CC=C9)[O])([N]1=CC=CC=C1)[O] )([N]1=CC=CC=C1)[O])[O])NC(=O)N2; O.O.O. O.O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCC 3O[Co]4O[Co]O[Co]O[Co](O3)O4.c5ccncc5.c6 ccncc6.c7ccncc7 |
N-biotin-C-Co4(mu3-O)4(Py)3(H2O)4-beta-alanine |
| 36050 | OL5 | 1 | C30 H40 Co4 N6 O13 S | InChI=1S/C13H21N3O4S.3C5H 5N.C2H4O2.4Co.3H2O.4O/c17 -10(14-6-5-11(18)19)4-2-1 -3-9-12-8(7-21-9)15-13(20 )16-12;3*1-2-4-6-5-3-1;1- 2(3)4;;;;;;;;;;;/h8-9,11- 12H,1-7H2,(H,14,17)(H2,15 ,16,20);3*1-5H;2H,1H3;;;; ;3*1H2;;;;/q-2;;;;-2;+1;3 *+2;;;;;;;/p-3/t8-,9-,12- ;;;;;;;;;;;;;;;/m0....... ......../s1; ZITWXEAVFQMEQP-FSSUFVEMSA-K |
CC1O[Co]23(O4[Co]5(O1)(O2[Co]67(O3[Co]4( O56)(OC(O7)CCNC(=O)CCCCC8C9C(CS8)NC(=O)N 9)([N]1=CC=CC=C1)[O])([N]1=CC=CC=C1)[O]) [O])[N]1=CC=CC=C1; CC1O[Co]23(O4[Co]5(O1 )(O2[Co]67(O3[Co]4(O56)(OC(O7)CCNC(=O)CC CC[C@H]8[C@@H]9[C@H](CS8)NC(=O)N9)([N]1= CC=CC=C1)[O])([N]1=CC=CC=C1)[O])[O])[N]1 =CC=CC=C1; O.O.O.CC1O[Co]2O[Co](O1)O[Co] 3OC(CCNC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]4 5)O[Co](O2)O3.c6ccncc6.c7ccncc7.c8ccncc8 ; O.O.O.CC1O[Co]2O[Co](O1)O[Co]3OC(CCNC( =O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)O[ Co](O2)O3.c6ccncc6.c7ccncc7.c8ccncc8 |
N-biotin-C-Co4(mu3-O)4(OAc)(Py)3(H2O)3-beta-alanine |
| 36051 | OL6 | 4 | C20 H22 N2 O6 S | InChI=1S/C20H22N2O6S/c1-2 0(2)16(19(26)27)22-17(29- 20)15(18(24)25)21-14(23)1 0-28-13-9-5-7-11-6-3-4-8- 12(11)13/h3-9,15-17,22H,1 0H2,1-2H3,(H,21,23)(H,24, 25)(H,26,27)/t15-,16-,17+ /m0/s1; UGGIHYYCRXQWCH-YESZJQIVSA-N |
CC1(C(NC(S1)C(C(=O)O)NC(=O)COc2cccc3c2cc cc3)C(=O)O)C; CC1(C)S[C@@H](N[C@H]1C(O)= O)[C@H](NC(=O)COc2cccc3ccccc23)C(O)=O; C C1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)COc2c ccc3ccccc23)C(O)=O; CC1([C@@H](N[C@H](S1 )[C@@H](C(=O)O)NC(=O)COc2cccc3c2cccc3)C( =O)O)C |
(2R,4S)-5,5-dimethyl-2-[(1R)-1-(2-naphthalen-1-yloxyethanoylamino)-2-oxidanyl-2-oxidanylidene-ethyl]-1,3-thiazolidine-4-carboxylic acid |
| 36052 | OL7 | 1 | C42 H57 N7 O10 S | InChI=1S/C42H57N7O10S/c1- 25-37(45-32-21-28(57-3)17 -18-30(32)43-25)59-29-22- 33-35(50)47-42(39(53)48-6 0(55,56)41(2)19-20-41)23- 27(42)15-11-6-5-7-12-16-3 1(38(52)49(33)24-29)44-36 (51)34(46-40(54)58-4)26-1 3-9-8-10-14-26/h11,15,17- 18,21,26-27,29,31,33-34H, 5-10,12-14,16,19-20,22-24 H2,1-4H3,(H,44,51)(H,46,5 4)(H,47,50)(H,48,53)/b15- 11-/t27-,29-,31+,33+,34+, 42-/m1/s1; VQGVGKGKOCWGDC-XBNKLCFMSA-N |
Cc1c(nc2cc(ccc2n1)OC)O[C@@H]3C[C@H]4C(=O )N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4 C3)NC(=O)[C@H](C6CCCCC6)NC(=O)OC)C(=O)NS (=O)(=O)C7(CC7)C; COC(=O)N[CH](C1CCCCC1) C(=O)N[CH]2CCCCCC=C[CH]3C[C]3(NC(=O)[CH] 4C[CH](CN4C2=O)Oc5nc6cc(OC)ccc6nc5C)C(=O )N[S](=O)(=O)C7(C)CC7; COC(=O)N[C@@H](C1 CCCCC1)C(=O)N[C@H]2CCCCC\C=C/[C@@H]3C[C@ ]3(NC(=O)[C@@H]4C[C@H](CN4C2=O)Oc5nc6cc( OC)ccc6nc5C)C(=O)N[S](=O)(=O)C7(C)CC7; C 6(N3C(CC(Oc2c(nc1c(cc(OC)cc1)n2)C)C3)C(N C5(C(NS(C4(C)CC4)(=O)=O)=O)C(C5)C=CCCCCC C6NC(C(NC(OC)=O)C7CCCCC7)=O)=O)=O; Cc1c( nc2cc(ccc2n1)OC)OC3CC4C(=O)NC5(CC5C=CCCC CCC(C(=O)N4C3)NC(=O)C(C6CCCCC6)NC(=O)OC) C(=O)NS(=O)(=O)C7(CC7)C |
methyl [(1S)-1-cyclohexyl-2-{[(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]amino}-2-oxoethyl]carbamate; P4-P5-6 (NR03-68) |
| 36053 | OL8 | 1 | C15 H10 N2 O4 | InChI=1S/C15H10N2O4/c18-1 3-6-7-14(19)17(13)11-4-1- 3-10(9-11)16-15(20)12-5-2 -8-21-12/h1-9H,(H,16,20); TWPCCROXKVASGR-UHFFFAOYSA-N |
O=C(Nc1cccc(c1)N2C(=O)C=CC2=O)c3occc3; c 1cc(cc(c1)N2C(=O)C=CC2=O)NC(=O)c3ccco3 |
~{N}-[3-[2,5-bis(oxidanylidene)pyrrol-1-yl]phenyl]furan-2-carboxamide |
| 36054 | OL9 CHEMBL4205422 DB12852 ZINC000100015572 |
1 | C21 H21 Cl F2 O4 S | InChI=1S/C21H21ClF2O4S/c2 2-15-2-5-17(6-3-15)29(27, 28)21(18-13-16(23)4-7-19( 18)24)11-9-14(10-12-21)1- 8-20(25)26/h2-7,13-14H,1, 8-12H2,(H,25,26)/t14-,21+; XCGJIFAKUZNNOR-QCKZDCLWSA-N |
c1cc(ccc1S(=O)(=O)C2(CCC(CC2)CCC(=O)O)c3 cc(ccc3F)F)Cl; OC(=O)CC[C@@H]1CC[C@](CC1 )(c2cc(F)ccc2F)[S](=O)(=O)c3ccc(Cl)cc3; OC(=O)CC[CH]1CC[C](CC1)(c2cc(F)ccc2F)[S] (=O)(=O)c3ccc(Cl)cc3 |
MK-0752 |
| 36055 | OLA CHEMBL8659 ZINC000006845860 |
42 | C18 H34 O2 | InChI=1S/C18H34O2/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-16-17-18(19)20/h9-10 H,2-8,11-17H2,1H3,(H,19,2 0)/b10-9-; ZQPPMHVWECSIRJ-KTKRTIGZSA-N |
O=C(O)CCCCCCC\C=C/CCCCCCCC; CCCCCCCCC=CC CCCCCCC(O)=O; CCCCCCCC\C=C/CCCCCCCC(O)=O ; CCCCCCCCC=CCCCCCCCC(=O)O; CCCCCCCC\C=C /CCCCCCCC(=O)O |
OLEIC ACID |
| 36056 | OLB ZINC000032840901 |
0 | C21 H40 O4 | InChI=1S/C21H40O4/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-16-17-21(24)25-19-20 (23)18-22/h9-10,20,22-23H ,2-8,11-19H2,1H3/b10-9-/t 20-/m0/s1; RZRNAYUHWVFMIP-QJRAZLAKSA-N |
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)O; O =C(OCC(O)CO)CCCCCCC\C=C/CCCCCCCC; CCCCCC CCC=CCCCCCCCC(=O)OC[CH](O)CO; CCCCCCCCC= CCCCCCCCC(=O)OCC(CO)O; CCCCCCCC\C=C/CCCC CCCC(=O)OC[C@@H](O)CO |
(2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate |
| 36057 | OLC ZINC000032840903 |
0 | C21 H40 O4 | InChI=1S/C21H40O4/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-16-17-21(24)25-19-20 (23)18-22/h9-10,20,22-23H ,2-8,11-19H2,1H3/b10-9-/t 20-/m1/s1; RZRNAYUHWVFMIP-GDCKJWNLSA-N |
O=C(OCC(O)CO)CCCCCCC\C=C/CCCCCCCC; CCCCC CCC\C=C/CCCCCCCC(=O)OC[C@@H](CO)O; CCCCC CCCC=CCCCCCCCC(=O)OC[CH](O)CO; CCCCCCCCC =CCCCCCCCC(=O)OCC(CO)O; CCCCCCCC\C=C/CCC CCCCC(=O)OC[C@H](O)CO |
(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate; 1-Oleoyl-R-glycerol |
| 36058 | OLD ZINC000098209265 |
0 | C14 H14 Br N3 O3 | InChI=1S/C14H14BrN3O3/c15 -10-3-1-9(2-4-10)13(19)7- 18-8-17-6-11(18)5-12(16)1 4(20)21/h1-4,6,8,12H,5,7, 16H2,(H,20,21)/t12-/m0/s1; QGUBYQXILROAQX-LBPRGKRZSA-N |
c1cc(ccc1C(=O)Cn2cncc2C[C@@H](C(=O)O)N)B r; c1cc(ccc1C(=O)Cn2cncc2CC(C(=O)O)N)Br; O=C(c1ccc(Br)cc1)Cn2c(cnc2)CC(C(=O)O)N; N[C@@H](Cc1cncn1CC(=O)c2ccc(Br)cc2)C(O) =O; N[CH](Cc1cncn1CC(=O)c2ccc(Br)cc2)C(O )=O |
3-[2-(4-bromophenyl)-2-oxoethyl]-L-histidine |
| 36059 | OLE | 0 | C6 H12 O3 | InChI=1/C6H12O3/c1-4(2)3- 5(7)6(8)9/h4-5,7H,3H2,1-2 H3,(H,8,9)/t5-/m0/s1/f/h8 H; LVRFTAZAXQPQHI-ZEYBBFMUDP |
CC(C)C[CH](O)C(O)=O; CC(C)CC(C(=O)O)O; C C(C)C[C@H](O)C(O)=O; O=C(O)C(O)CC(C)C; C C(C)C[C@@H](C(=O)O)O |
2-HYDROXY-4-METHYL-PENTANOIC ACID |
| 36060 | OLF CHEMBL1615150 ZINC000064744159 |
2 | C29 H26 Cl F2 N3 O3 | InChI=1S/C29H26ClF2N3O3/c 1-16-13-19(29(37)38)9-12- 23(16)34-28(36)26(17-5-3- 2-4-6-17)35-25-15-22(32)2 1(31)14-24(25)33-27(35)18 -7-10-20(30)11-8-18/h7-15 ,17,26H,2-6H2,1H3,(H,34,3 6)(H,37,38)/t26-/m0/s1; XAVJTYOBWCSWFJ-SANMLTNESA-N |
Cc1cc(ccc1NC(=O)[C@H](C2CCCCC2)n3c4cc(F) c(F)cc4nc3c5ccc(Cl)cc5)C(O)=O; O=C(O)c1c cc(c(c1)C)NC(=O)C(n3c4cc(F)c(F)cc4nc3c2c cc(Cl)cc2)C5CCCCC5; Cc1cc(ccc1NC(=O)C(C2 CCCCC2)n3c4cc(c(cc4nc3c5ccc(cc5)Cl)F)F)C (=O)O; Cc1cc(ccc1NC(=O)[C@H](C2CCCCC2)n3 c4cc(c(cc4nc3c5ccc(cc5)Cl)F)F)C(=O)O; Cc 1cc(ccc1NC(=O)[CH](C2CCCCC2)n3c4cc(F)c(F )cc4nc3c5ccc(Cl)cc5)C(O)=O |
4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3-methylbenzoic acid |
| 36061 | OLI CHEMBL8659 |
0 | C18 H34 O2 | InChI=1/C18H34O2/c1-2-3-4 -5-6-7-8-9-10-11-12-13-14 -15-16-17-18(19)20/h9-10H ,2-8,11-17H2,1H3,(H,19,20 )/b10-9-/f/h19H; ZQPPMHVWECSIRJ-LWWBXSLRDG |
O=C(O)CCCCCCC\C=C/CCCCCCCC; CCCCCCCCC=CC CCCCCCC(O)=O; CCCCCCCC\C=C/CCCCCCCC(O)=O ; CCCCCCCCC=CCCCCCCCC(=O)O; CCCCCCCC\C=C /CCCCCCCC(=O)O |
OLEIC ACID |
| 36062 | OLJ | 1 | C39 H50 N6 O9 S | InChI=1S/C39H50N6O9S/c1-2 2-34(41-31-18-26(52-3)11- 12-29(31)40-22)53-28-19-3 2-33(46)43-39(36(48)44-55 (50,51)38(2)13-14-38)20-2 5(39)9-7-5-4-6-8-10-30(35 (47)45(32)21-28)42-37(49) 54-27-16-23-15-24(23)17-2 7/h7,9,11-12,18,23-25,27- 28,30,32H,4-6,8,10,13-17, 19-21H2,1-3H3,(H,42,49)(H ,43,46)(H,44,48)/b9-7-/t2 3-,24+,25-,27+,28-,30+,32 +,39-/m1/s1; MKIVCMAHUCRSFE-BGDMHFRTSA-N |
COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O )[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(= O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC7C[C@H]8C [C@H]8C7)nc2c1; Cc1c(nc2cc(ccc2n1)OC)O[C @@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCC CC[C@@H](C(=O)N4C3)NC(=O)OC6C[C@H]7C[C@H ]7C6)C(=O)NS(=O)(=O)C8(CC8)C; COc1ccc2nc (C)c(O[CH]3C[CH]4N(C3)C(=O)[CH](CCCCCC=C [CH]5C[C]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)C C6)NC(=O)OC7C[CH]8C[CH]8C7)nc2c1; C5(N1C (CC(C1)Oc3nc2c(ccc(c2)OC)nc3C)C(=O)NC8(C (NS(C4(CC4)C)(=O)=O)=O)C(C=CCCCCCC5NC(=O )OC6CC7C(C6)C7)C8)=O; Cc1c(nc2cc(ccc2n1) OC)OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3 )NC(=O)OC6CC7CC7C6)C(=O)NS(=O)(=O)C8(CC8 )C |
(1R,3r,5S)-bicyclo[3.1.0]hexan-3-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate; P4-7 (NR03-77) |
| 36063 | OLM CHEMBL1516 DB00275 ZINC000000538621 |
4 | C24 H26 N6 O3 | InChI=1S/C24H26N6O3/c1-4- 7-19-25-21(24(2,3)33)20(2 3(31)32)30(19)14-15-10-12 -16(13-11-15)17-8-5-6-9-1 8(17)22-26-28-29-27-22/h5 -6,8-13,33H,4,7,14H2,1-3H 3,(H,31,32)(H,26,27,28,29 ); VTRAEEWXHOVJFV-UHFFFAOYSA-N |
CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn 4)C(O)=O)C(C)(C)O; CCCc1nc(c(n1Cc2ccc(cc 2)c3ccccc3c4[nH]nnn4)C(=O)O)C(C)(C)O; c1 c(ccc(c1)Cn2c(CCC)nc(C(O)(C)C)c2C(O)=O)c 3ccccc3c4nnnn4 |
Olmesartan |
| 36064 | OLN DB02368 ZINC000012494450 |
1 | C8 H15 N3 O4 | InChI=1S/C8H15N3O4/c1-5(1 2)11-6(7(13)14)3-2-4-10-8 (9)15/h6H,2-4H2,1H3,(H,11 ,12)(H,13,14)(H3,9,10,15) /t6-/m0/s1; WMQMIOYQXNRROC-LURJTMIESA-N |
CC(=O)NC(CCCNC(=O)N)C(=O)O; O=C(O)C(NC(= O)C)CCCNC(=O)N; CC(=O)N[CH](CCCNC(N)=O)C (O)=O; CC(=O)N[C@@H](CCCNC(N)=O)C(O)=O; CC(=O)N[C@@H](CCCNC(=O)N)C(=O)O |
(S)-2-ACETAMIDO-5-UREIDOPENTANOIC ACID; N-ACETYL-L-CITRULLINE |
| 36065 | OLO CHEMBL280074 DB02116 ZINC000001641925 |
2 | C15 H18 N6 O | InChI=1S/C15H18N6O/c1-21- 10-18-12-13(17-9-11-5-3-2 -4-6-11)19-15(16-7-8-22)2 0-14(12)21/h2-6,10,22H,7- 9H2,1H3,(H2,16,17,19,20); GTVPOLSIJWJJNY-UHFFFAOYSA-N |
n2c1c(ncn1C)c(nc2NCCO)NCc3ccccc3; Cn1cnc 2c(NCc3ccccc3)nc(NCCO)nc12; Cn1cnc2c1nc( nc2NCc3ccccc3)NCCO |
OLOMOUCINE |
| 36066 | OLP CHEMBL311228 DB08325 ZINC000002391782 |
7 | C16 H19 Cl N6 O | InChI=1S/C16H19ClN6O/c1-1 0(2)23-9-19-13-14(20-12-5 -3-4-11(17)8-12)21-16(18- 6-7-24)22-15(13)23/h3-5,8 -10,24H,6-7H2,1-2H3,(H2,1 8,20,21,22); XZEFMZCNXDQXOZ-UHFFFAOYSA-N |
CC(C)n1cnc2c1NC(=NC2=Nc3cccc(c3)Cl)NCCO; CC(C)n1cnc2c1NC(=NC2=Nc3cccc(Cl)c3)NCCO ; Clc3cccc(/N=C2\N=C(Nc1c2ncn1C(C)C)NCCO )c3; CC(C)n1cnc\2c1NC(=N/C2=N\c3cccc(c3) Cl)NCCO |
2-(2-HYDROXYETHYLAMINO)-6-(3-CHLOROANILINO)-9-ISOPROPYLPURINE |
| 36067 | OLQ CHEMBL453452 ZINC000002527823 |
1 | C8 H7 F2 N O2 | InChI=1S/C8H7F2NO2/c1-13- 5-3-2-4(9)6(7(5)10)8(11)1 2/h2-3H,1H3,(H2,11,12); JWQAQJXFEPQZIV-UHFFFAOYSA-N |
COc1ccc(c(c1F)C(=O)N)F; COc1ccc(F)c(C(N) =O)c1F |
2,6-difluoro-3-methoxybenzamide; 2,6-bis(fluoranyl)-3-methoxy-benzamide |
| 36068 | OLR CHEMBL3823394 ZINC000217727990 |
4 | C19 H18 N4 O3 S | InChI=1S/C19H18N4O3S/c1-1 2(13-2-4-16-17(10-13)27-1 9(25)21-16)15-6-7-23(22-1 5)18-5-3-14(11-20-18)26-9 -8-24/h2-7,10-12,24H,8-9H 2,1H3,(H,21,25)/t12-/m0/s 1; HLTKOFPQDKJCAN-LBPRGKRZSA-N |
C[C@@H](c1ccc2c(c1)SC(=O)N2)c3ccn(n3)c4c cc(cn4)OCCO; C[C@@H](c1ccc2NC(=O)Sc2c1)c 3ccn(n3)c4ccc(OCCO)cn4; C[CH](c1ccc2NC(= O)Sc2c1)c3ccn(n3)c4ccc(OCCO)cn4; CC(c1cc c2c(c1)SC(=O)N2)c3ccn(n3)c4ccc(cn4)OCCO |
6-[(1~{S})-1-[1-[5-(2-hydroxyethyloxy)pyridin-2-yl]pyrazol-3-yl]ethyl]-3~{H}-1,3-benzothiazol-2-one |
| 36069 | OLS | 1 | C33 H41 Co4 N7 O12 S | InChI=1S/C13H21N3O4S.4C5H 5N.4Co.4H2O.4O/c17-10(14- 6-5-11(18)19)4-2-1-3-9-12 -8(7-21-9)15-13(20)16-12; 4*1-2-4-6-5-3-1;;;;;;;;;; ;;/h8-9,11-12H,1-7H2,(H,1 4,17)(H2,15,16,20);4*1-5H ;;;;;4*1H2;;;;/q-2;;;;;;3 *+2;;;;;;;;/p-4/t8-,9-,12 -;;;;;;;;;;;;;;;;/m0..... .........../s1; NCRQDMYNPQXLIW-VNIQYHKJSA-J |
C1C2C(C(S1)CCCCC(=O)NCCC3O[Co]45(O6[Co]7 (O4[Co]8(O3)(O7[Co]6(O58)([N]9=CC=CC=C9) ([O])[O])([N]1=CC=CC=C1)[O])[N]1=CC=CC=C 1)([N]1=CC=CC=C1)[O])NC(=O)N2; O.O.O.O.O =C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCC3O[ Co]4O[Co]O[Co]O[Co](O3)O4.c5ccncc5.c6ccn cc6.c7ccncc7.c8ccncc8; C1[C@H]2[C@@H]([C @@H](S1)CCCCC(=O)NCCC3O[Co]45(O6[Co]7(O4 [Co]8(O3)(O7[Co]6(O58)([N]9=CC=CC=C9)([O ])[O])([N]1=CC=CC=C1)[O])[N]1=CC=CC=C1)( [N]1=CC=CC=C1)[O])NC(=O)N2; O.O.O.O.O=C( CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCC3 O[Co]4O[Co]O[Co]O[Co](O3)O4.c5ccncc5.c6c cncc6.c7ccncc7.c8ccncc8 |
N-biotin-C-Co4(mu3-O)4(Py)4(H2O)4-beta-alanine |
| 36070 | OLT CHEMBL1234983 ZINC000001700276 |
0 | C5 H11 N O3 | InChI=1S/C5H11NO3/c1-3(9- 2)4(6)5(7)8/h3-4H,6H2,1-2 H3,(H,7,8)/t3-,4+/m1/s1; FYCWLJLGIAUCCL-DMTCNVIQSA-N |
CO[CH](C)[CH](N)C(O)=O; O=C(O)C(N)C(OC)C ; C[C@H]([C@@H](C(=O)O)N)OC; CC(C(C(=O)O )N)OC; CO[C@H](C)[C@H](N)C(O)=O |
O-METHYL-L-THREONINE |
| 36071 | OLU DB08326 |
1 | C10 H6 N2 O2 S2 | InChI=1S/C10H6N2O2S2/c13- 5-1-2-6-7(3-5)16-10(11-6) 9-12-8(14)4-15-9/h1-3,13H ,4H2; JJVOROULKOMTKG-UHFFFAOYSA-N |
c1cc2c(cc1O)sc(n2)C3=NC(=O)CS3; Oc1ccc2n c(sc2c1)C3=NC(=O)CS3; O=C1N=C(SC1)c2sc3c (n2)ccc(O)c3 |
2-(6-HYDROXY-1,3-BENZOTHIAZOL-2-YL)-1,3-THIAZOL-4(5H)-ONE; OXYLUCIFERIN |
| 36072 | OLV | 1 | C39 H52 N6 O9 S | InChI=1S/C39H52N6O9S/c1-2 4-34(41-31-20-27(52-3)16- 17-29(31)40-24)53-28-21-3 2-33(46)43-39(36(48)44-55 (50,51)38(2)18-19-38)22-2 5(39)12-8-5-4-6-11-15-30( 35(47)45(32)23-28)42-37(4 9)54-26-13-9-7-10-14-26/h 8,12,16-17,20,25-26,28,30 ,32H,4-7,9-11,13-15,18-19 ,21-23H2,1-3H3,(H,42,49)( H,43,46)(H,44,48)/b12-8-/ t25-,28-,30+,32+,39-/m1/s 1; KEEDIVMPHGFNOV-RESPDZEUSA-N |
COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O )[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(= O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC7CCCCC7)n c2c1; Cc1c(nc2cc(ccc2n1)OC)O[C@@H]3C[C@H ]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C (=O)N4C3)NC(=O)OC6CCCCC6)C(=O)NS(=O)(=O) C7(CC7)C; Cc1c(nc2cc(ccc2n1)OC)OC3CC4C(= O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)OC6CC CCC6)C(=O)NS(=O)(=O)C7(CC7)C; COc1ccc2nc (C)c(O[CH]3C[CH]4N(C3)C(=O)[CH](CCCCCC=C [CH]5C[C]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)C C6)NC(=O)OC7CCCCC7)nc2c1; C5(N1C(CC(C1)O c3nc2c(ccc(c2)OC)nc3C)C(=O)NC7(C(NS(C4(C C4)C)(=O)=O)=O)C(C=CCCCCCC5NC(=O)OC6CCCC C6)C7)=O |
cyclohexyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5, 16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6- yl]carbamate; P4-6 (NR03-67) |
| 36073 | OLW CHEMBL3547101 ZINC000263620828 |
6 | C17 H16 N6 | InChI=1S/C17H16N6/c18-11- 14-2-1-3-15(10-14)12-19-6 -4-16-5-7-21-17(22-16)23- 9-8-20-13-23/h1-3,5,7-10, 13,19H,4,6,12H2; ODSRQJVZWSSZFG-UHFFFAOYSA-N |
c1cc(cc(c1)C#N)CNCCc2ccnc(n2)n3ccnc3; N# Cc1cccc(CNCCc2ccnc(n2)n3ccnc3)c1; N#Cc1c ccc(c1)CNCCc2nc(ncc2)n3ccnc3 |
3-[({2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}amino)methyl]benzonitrile; 2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-N-(3-cyanobenzyl)ethan-1-amine |
| 36074 | OLX | 1 | C12 H13 N O4 | InChI=1S/C12H13NO4/c1-2-7 -3-4-9-8(5-7)11(16)12(17) 13(9)6-10(14)15/h3-5,11,1 6H,2,6H2,1H3,(H,14,15)/t1 1-/m1/s1; MDMQYMUHXMGVBC-LLVKDONJSA-N |
CCc1ccc2N(CC(O)=O)C(=O)[C@H](O)c2c1; O=C (O)CN1c2ccc(cc2C(O)C1=O)CC; CCc1ccc2N(CC (O)=O)C(=O)[CH](O)c2c1; CCc1ccc2c(c1)C(C (=O)N2CC(=O)O)O; CCc1ccc2c(c1)[C@H](C(=O )N2CC(=O)O)O |
[(3R)-5-ethyl-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-1-yl]acetic acid |
| 36075 | OLY | 1 | C40 H55 N7 O10 S | InChI=1S/C40H55N7O10S/c1- 24-33(42-30-20-26(55-3)14 -15-28(30)41-24)57-27-21- 31-32(48)44-40(36(51)46-5 8(53,54)38(2)18-19-38)22- 25(40)12-8-6-5-7-9-13-29( 34(49)47(31)23-27)43-35(5 0)39(16-10-11-17-39)45-37 (52)56-4/h8,12,14,25,27,2 9,31H,5-7,9-11,13,15-23H2 ,1-4H3,(H,43,50)(H,44,48) (H,45,52)(H,46,51)/b12-8- /t25-,27-,29+,31+,40-/m1/ s1; JHVLSCWOJLKPBO-YUQLSXBWSA-N |
Cc1c(nc2c(n1)CC=C(C2)OC)OC3CC4C(=O)NC5(C C5C=CCCCCCC(C(=O)N4C3)NC(=O)C6(CCCC6)NC( =O)OC)C(=O)NS(=O)(=O)C7(CC7)C; Cc1c(nc2c (n1)CC=C(C2)OC)O[C@@H]3C[C@H]4C(=O)N[C@@ ]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC( =O)C6(CCCC6)NC(=O)OC)C(=O)NS(=O)(=O)C7(C C7)C; COC(=O)NC1(CCCC1)C(=O)N[CH]2CCCCCC =C[CH]3C[C]3(NC(=O)[CH]4C[CH](CN4C2=O)Oc 5nc6CC(=CCc6nc5C)OC)C(=O)N[S](=O)(=O)C7( C)CC7; COC(=O)NC1(CCCC1)C(=O)N[C@H]2CCCC C\C=C/[C@@H]3C[C@]3(NC(=O)[C@@H]4C[C@H]( CN4C2=O)Oc5nc6CC(=CCc6nc5C)OC)C(=O)N[S]( =O)(=O)C7(C)CC7; C1(C(CCCCCC=CC6C(NC(C2N 1CC(C2)Oc3c(C)nc4c(n3)CC(OC)=CC4)=O)(C(N S(C5(CC5)C)(=O)=O)=O)C6)NC(=O)C7(NC(=O)O C)CCCC7)=O |
methyl (1-{[(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methyl-5,8-dihydroquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamoyl}cyclopentyl)carbamate; P4-P5-5 (WK-25) |
| 36076 | OLZ CHEMBL1234985 ZINC000001544494 |
0 | C5 H12 N2 O3 | InChI=1S/C5H12N2O3/c6-1-2 -10-3-4(7)5(8)9/h4H,1-3,6 -7H2,(H,8,9)/t4-/m0/s1; SLTGLTLBIVDQKE-BYPYZUCNSA-N |
NCCOC[C@H](N)C(O)=O; O=C(O)C(N)COCCN; C( COCC(C(=O)O)N)N; C(COC[C@@H](C(=O)O)N)N; NCCOC[CH](N)C(O)=O |
O-(2-aminoethyl)-L-serine |
| 36077 | OM0 | 2 | C7 H11 Br O5 | InChI=1S/C7H11BrO5/c8-3-2 (1-9)4(10)6(12)7(13)5(3)1 1/h4-7,9-13H,1H2/t4-,5+,6 +,7+/m1/s1; FJUNXCSYOUCSRK-BWBBJGPYSA-N |
OCC1=C(Br)[CH](O)[CH](O)[CH](O)[CH]1O; C (C1=C([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O )Br)O; OCC1=C(Br)[C@H](O)[C@H](O)[C@@H]( O)[C@@H]1O; C(C1=C(C(C(C(C1O)O)O)O)Br)O; OC1C(CO)=C(Br)C(O)C(O)C1O |
(1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol; C5a-bromo-valienide |
| 36078 | OM1 | 8 | C25 H25 N2 O6 | InChI=1S/C25H24N2O6/c1-31 -19-9-6-16(7-10-19)12-27- 24(28)20-5-3-2-4-17(20)13 -26-14-18-8-11-21-23(33-1 5-32-21)22(18)25(29)30/h2 -11,26H,12-15H2,1H3,(H,27 ,28)(H,29,30)/p+1; KFDRXOMFDTWNBI-UHFFFAOYSA-O |
COc1ccc(cc1)CNC(=O)c2ccccc2C[NH2+]Cc3ccc 4c(c3C(=O)O)OCO4; COc1ccc(CNC(=O)c2ccccc 2C[NH2+]Cc3ccc4OCOc4c3C(O)=O)cc1; O=C(NC c1ccc(OC)cc1)c2ccccc2C[NH2+]Cc3ccc4OCOc4 c3C(=O)O |
(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-[(4-METHOXYPHENYL)METHYLCARBAMOYL]PHENYL]METHYL]AZANIUM |
| 36079 | OM2 | 4 | C22 H27 N2 O5 | InChI=1S/C22H26N2O5/c1-4- 14(2)23-21(25)17-8-6-5-7- 15(17)11-24(3)12-16-9-10- 18-20(29-13-28-18)19(16)2 2(26)27/h5-10,14H,4,11-13 H2,1-3H3,(H,23,25)(H,26,2 7)/p+1/t14-/m0/s1; LEXXIHURLIJXII-AWEZNQCLSA-O |
CC[C@H](C)NC(=O)c1ccccc1C[NH+](C)Cc2ccc3 OCOc3c2C(O)=O; CC[CH](C)NC(=O)c1ccccc1C[ NH+](C)Cc2ccc3OCOc3c2C(O)=O; CC[C@H](C)N C(=O)c1ccccc1C[NH+](C)Cc2ccc3c(c2C(=O)O) OCO3; CCC(C)NC(=O)c1ccccc1C[NH+](C)Cc2cc c3c(c2C(=O)O)OCO3 |
(R)-[2-[[(2S)-BUTAN-2-YL]CARBAMOYL]PHENYL]METHYL-[(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL]-METHYL-AZANIUM |
| 36080 | OM3 | 7 | C25 H31 N2 O5 | InChI=1S/C25H30N2O5/c1-27 (15-19-11-12-21-23(32-16- 31-21)22(19)25(29)30)14-1 8-9-5-6-10-20(18)24(28)26 -13-17-7-3-2-4-8-17/h5-6, 9-12,17H,2-4,7-8,13-16H2, 1H3,(H,26,28)(H,29,30)/p+ 1; STKSSLWZOAVRQS-UHFFFAOYSA-O |
C[NH+](Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4c (c3C(=O)O)OCO4; C[NH+](Cc1ccccc1C(=O)NCC 2CCCCC2)Cc3ccc4OCOc4c3C(O)=O |
(R)-(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-(CYCLOHEXYLMETHYLCARBAMOYL)PHENYL]METHYL]-METHYL-AZANIUM |
| 36081 | OM4 | 1 | C13 H9 Cl3 O | InChI=1S/C13H9Cl3O/c1-17- 13-5-3-9(7-12(13)16)8-2-4 -10(14)11(15)6-8/h2-7H,1H 3; HEPYVKVRVSITAU-UHFFFAOYSA-N |
COc1ccc(cc1Cl)c2ccc(Cl)c(Cl)c2; COc1ccc( cc1Cl)c2ccc(c(c2)Cl)Cl |
1,2-bis(chloranyl)-4-(3-chloranyl-4-methoxy-phenyl)benzene |
| 36082 | OM6 | 1 | C14 H16 O3 | InChI=1S/C14H16O3/c15-10- 6-7-11-12(8-10)17-14(13(1 1)16)9-4-2-1-3-5-9/h6-9,1 4-15H,1-5H2/t14-/m0/s1; WHONYTGAUPIIAI-AWEZNQCLSA-N |
Oc1ccc2C(=O)[CH](Oc2c1)C3CCCCC3; Oc1ccc2 c(c1)OC(C2=O)C1CCCCC1; c1cc2c(cc1O)O[C@@ H](C2=O)C3CCCCC3; c1cc2c(cc1O)OC(C2=O)C3 CCCCC3; Oc1ccc2C(=O)[C@H](Oc2c1)C3CCCCC3 |
(2S)-2-cyclohexyl-6-hydroxy-1-benzofuran-3(2H)-one |
| 36083 | OM7 | 1 | C40 H55 N7 O9 S | InChI=1S/C40H55N7O9S/c1-7 -23(2)33(42-25(4)48)35(50 )43-30-14-12-10-8-9-11-13 -26-21-40(26,38(52)46-57( 53,54)39(5)17-18-39)45-34 (49)32-20-28(22-47(32)37( 30)51)56-36-24(3)41-29-16 -15-27(55-6)19-31(29)44-3 6/h11,13,15-16,19,23,26,2 8,30,32-33H,7-10,12,14,17 -18,20-22H2,1-6H3,(H,42,4 8)(H,43,50)(H,45,49)(H,46 ,52)/b13-11-/t23-,26+,28+ ,30-,32-,33-,40+/m0/s1; YXHBAPZQSVEYEM-OGCRZQBGSA-N |
CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CCCC C\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H]( CN3C1=O)Oc4nc5cc(OC)ccc5nc4C)C(=O)N[S](= O)(=O)C6(C)CC6; CCC(C)C(C(=O)NC1CCCCCC=C C2CC2(NC(=O)C3CC(CN3C1=O)Oc4c(nc5ccc(cc5 n4)OC)C)C(=O)NS(=O)(=O)C6(CC6)C)NC(=O)C; CC[C@H](C)[C@@H](C(=O)N[C@H]1CCCCC/C=C\ [C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1= O)Oc4c(nc5ccc(cc5n4)OC)C)C(=O)NS(=O)(=O) C6(CC6)C)NC(=O)C; CC[CH](C)[CH](NC(C)=O) C(=O)N[CH]1CCCCCC=C[CH]2C[C]2(NC(=O)[CH] 3C[CH](CN3C1=O)Oc4nc5cc(OC)ccc5nc4C)C(=O )N[S](=O)(=O)C6(C)CC6; C6(N3C(CC(Oc2c(nc 1c(cc(OC)cc1)n2)C)C3)C(NC5(C(NS(C4(C)CC4 )(=O)=O)=O)C(C5)C=CCCCCCC6NC(C(NC(C)=O)C (CC)C)=O)=O)=O |
(2R,6S,12Z,13aS,14aR,16aS)-6-[(N-acetyl-L-isoleucyl)amino]-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-N-[(1-methylcyclo propyl)sulfonyl]-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacycl opentadecine-14a(5H)-carboxamide; P4-P5-4 (AJ-65) |
| 36084 | OM8 CHEMBL5092442 |
1 | C14 H10 Cl F2 N O2 | InChI=1S/C14H10ClF2NO2/c1 5-9-3-1-2-8(6-9)7-20-11-5 -4-10(16)12(13(11)17)14(1 8)19/h1-6H,7H2,(H2,18,19); QPJFTLSXPCJEKL-UHFFFAOYSA-N |
c1cc(cc(c1)Cl)COc2ccc(c(c2F)C(=O)N)F; NC (=O)c1c(F)ccc(OCc2cccc(Cl)c2)c1F |
3-[(3-chlorophenyl)methoxy]-2,6-bis(fluoranyl)benzamide |
| 36085 | OMA ZINC000230457724 |
2 | C19 H34 O2 | InChI=1S/C19H34O2/c1-2-3- 4-10-13-17-16-18(17)14-11 -8-6-5-7-9-12-15-19(20)21 /h4,10,17-18H,2-3,5-9,11- 16H2,1H3,(H,20,21)/b10-4+ /t17-,18+/m0/s1; MGOIQHKBDDJUJK-XVSUHRFUSA-N |
CCC/C=C/C[C@H]1C[C@H]1CCCCCCCCCC(=O)O; O =C(O)CCCCCCCCCC1CC1C/C=C/CCC; CCCC=CCC1C C1CCCCCCCCCC(=O)O; CCCC=CC[CH]1C[CH]1CCC CCCCCCC(O)=O; CCC/C=C/C[C@H]1C[C@H]1CCCC CCCCCC(O)=O |
10-{(1R,2R)-2-[(2E)-hex-2-en-1-yl]cyclopropyl}decanoic acid |
| 36086 | OMB CHEMBL14688 |
0 | C H2 O | InChI=1/CH4O/c1-2/h2H,1H3; OKKJLVBELUTLKV-UHFFFAOYAX |
[CH2][O]; OC | OXYMETHYLENE BRIDGING GROUP |
| 36087 | OMC | 0 | C10 H16 N3 O8 P | InChI=1S/C10H16N3O8P/c1-1 9-8-7(14)5(4-20-22(16,17) 18)21-9(8)13-3-2-6(11)12- 10(13)15/h2-3,5,7-9,14H,4 H2,1H3,(H2,11,12,15)(H2,1 6,17,18)/t5-,7-,8-,9-/m1/ s1; USRXKJOTSNCJMA-ZOQUXTDFSA-N |
COC1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O ; CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=N C2=O)N)COP(=O)(O)O)O; CO[C@@H]1[C@H](O)[ C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=NC2=O )N; CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[C H]1N2C=CC(=NC2=O)N; O=C1N=C(N)C=CN1C2OC( C(O)C2OC)COP(=O)(O)O |
O2'-METHYLYCYTIDINE-5'-MONOPHOSPHATE |
| 36088 | OMD DB08327 ZINC000000388428 |
21 | C8 H8 O4 | InChI=1S/C8H8O4/c9-6-1-2- 7(10)5(3-6)4-8(11)12/h1-3 ,9-10H,4H2,(H,11,12); IGMNYECMUMZDDF-UHFFFAOYSA-N |
c1cc(c(cc1O)CC(=O)O)O; OC(=O)Cc1cc(O)ccc 1O; O=C(O)Cc1cc(O)ccc1O |
2-(3,6-DIHYDROXYPHENYL)ACETIC ACID; HOMOGENTISIC ACID |
| 36089 | OME CHEMBL14688 |
0 | C H3 O | InChI=1/CH4O/c1-2/h2H,1H3; OKKJLVBELUTLKV-UHFFFAOYAX |
C[O]; OC | METHOXY GROUP |
| 36090 | OMF | 1 | C13 H8 Cl4 O | InChI=1S/C13H8Cl4O/c1-18- 12-3-2-7(4-9(12)14)8-5-10 (15)13(17)11(16)6-8/h2-6H ,1H3; ZPWFINDBNFLFDF-UHFFFAOYSA-N |
COc1ccc(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2; COc1 ccc(cc1Cl)c2cc(c(c(c2)Cl)Cl)Cl |
1,2,3-tris(chloranyl)-5-(3-chloranyl-4-methoxy-phenyl)benzene |
| 36091 | OMG | 3 | C11 H16 N5 O8 P | InChI=1S/C11H16N5O8P/c1-2 2-7-6(17)4(2-23-25(19,20) 21)24-10(7)16-3-13-5-8(16 )14-11(12)15-9(5)18/h3-4, 6-7,10,17H,2H2,1H3,(H2,19 ,20,21)(H3,12,14,15,18)/t 4-,6-,7-,10-/m1/s1; YPMKZCOIEXUDSS-KQYNXXCUSA-N |
CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n 2cnc3C(=O)NC(=Nc23)N; CO[C@@H]1[C@H](O)[ C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC (=Nc23)N; O=C1c2ncn(c2N=C(N)N1)C3OC(C(O) C3OC)COP(=O)(O)O; COC1C(C(OC1n2cnc3c2N=C (NC3=O)N)COP(=O)(O)O)O; CO[C@@H]1[C@@H]( [C@H](O[C@H]1n2cnc3c2N=C(NC3=O)N)COP(=O) (O)O)O |
O2'-METHYLGUANOSINE-5'-MONOPHOSPHATE |
| 36092 | OMH ZINC000058638471 |
0 | C4 H10 N O6 P | InChI=1S/C4H10NO6P/c1-10- 12(8,9)11-2-3(5)4(6)7/h3H ,2,5H2,1H3,(H,6,7)(H,8,9) /t3-/m0/s1; OGIOVQXVFVIGHA-VKHMYHEASA-N |
O=P(O)(OC)OCC(N)C(=O)O; CO[P@](=O)(O)OC[ C@@H](C(=O)O)N; CO[P](O)(=O)OC[CH](N)C(O )=O; COP(=O)(O)OCC(C(=O)O)N; CO[P@@](O)( =O)OC[C@H](N)C(O)=O |
O-[(S)-hydroxy(methoxy)phosphoryl]-L-serine |
| 36093 | OMI | 1 | C9 H9 N O | InChI=1S/C9H9NO/c1-10-6-9 (11)7-4-2-3-5-8(7)10/h2-5 H,6H2,1H3; DYPFVQQCYZKNMK-UHFFFAOYSA-N |
CN1CC(=O)c2ccccc12; CN1CC(=O)c2c1cccc2; C1N(c2c(C1=O)cccc2)C |
1-methyl-1,2-dihydro-3H-indol-3-one |
| 36094 | OMJ | 1 | C21 H20 N2 O5 | InChI=1S/C21H20N2O5/c1-14 -10-18(7-4-16(14)12-22)28 -17-5-2-15(3-6-17)11-20(2 4)23-8-9-27-13-19(23)21(2 5)26/h2-7,10,19H,8-9,11,1 3H2,1H3,(H,25,26)/t19-/m0 /s1; AJUGJYIFDAVOIF-IBGZPJMESA-N |
O=C(C1COCCN1C(=O)Cc3ccc(Oc2cc(C)c(cc2)C# N)cc3)O; Cc1cc(Oc2ccc(CC(=O)N3CCOC[C@H]3 C(O)=O)cc2)ccc1C#N; Cc1cc(ccc1C#N)Oc2ccc (cc2)CC(=O)N3CCOC[C@H]3C(=O)O; Cc1cc(Oc2 ccc(CC(=O)N3CCOC[CH]3C(O)=O)cc2)ccc1C#N; Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOCC3 C(=O)O |
(3S)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid |
| 36095 | OMK ZINC000064744163 |
2 | C28 H26 Cl F2 N3 O | InChI=1S/C28H26ClF2N3O/c1 -17-7-5-6-10-23(17)33-28( 35)26(18-8-3-2-4-9-18)34- 25-16-22(31)21(30)15-24(2 5)32-27(34)19-11-13-20(29 )14-12-19/h5-7,10-16,18,2 6H,2-4,8-9H2,1H3,(H,33,35 )/t26-/m0/s1; LUMVOGPLODDMEP-SANMLTNESA-N |
Cc1ccccc1NC(=O)[C@H](C2CCCCC2)n3c4cc(c(c c4nc3c5ccc(cc5)Cl)F)F; Cc1ccccc1NC(=O)C( C2CCCCC2)n3c4cc(c(cc4nc3c5ccc(cc5)Cl)F)F ; Cc1ccccc1NC(=O)[CH](C2CCCCC2)n3c4cc(F) c(F)cc4nc3c5ccc(Cl)cc5; Cc1ccccc1NC(=O)[ C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(C l)cc5; Clc5ccc(c2nc1cc(F)c(F)cc1n2C(C(=O )Nc3ccccc3C)C4CCCCC4)cc5 |
(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-(2-methylphenyl)ethanamide |
| 36096 | OML | 2 | C7 H11 F O5 | InChI=1S/C7H11FO5/c8-3-2( 1-9)4(10)6(12)7(13)5(3)11 /h4-7,9-13H,1H2/t4-,5+,6+ ,7+/m1/s1; SSCXFYOTIWXWGR-BWBBJGPYSA-N |
OCC1=C(F)[CH](O)[CH](O)[CH](O)[CH]1O; C( C1=C([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O) F)O; OC1C(CO)=C(F)C(O)C(O)C1O; OCC1=C(F) [C@H](O)[C@H](O)[C@@H](O)[C@@H]1O; C(C1= C(C(C(C(C1O)O)O)O)F)O |
(1R,2S,3R,4R)-5-fluoro-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol; C5a-fluoro-valienide |
| 36097 | OMM CHEMBL1615152 ZINC000064744165 |
2 | C28 H23 Cl F3 N3 O3 | InChI=1S/C28H23ClF3N3O3/c 29-18-9-6-16(7-10-18)26-3 3-23-13-19(30)20(31)14-24 (23)35(26)25(15-4-2-1-3-5 -15)27(36)34-22-11-8-17(2 8(37)38)12-21(22)32/h6-15 ,25H,1-5H2,(H,34,36)(H,37 ,38)/t25-/m0/s1; DGVNGMXASUNRAO-VWLOTQADSA-N |
c1cc(ccc1c2nc3cc(c(cc3n2[C@@H](C4CCCCC4) C(=O)Nc5ccc(cc5F)C(=O)O)F)F)Cl; c1cc(ccc 1c2nc3cc(c(cc3n2C(C4CCCCC4)C(=O)Nc5ccc(c c5F)C(=O)O)F)F)Cl; O=C(O)c1ccc(c(F)c1)NC (=O)C(n3c4cc(F)c(F)cc4nc3c2ccc(Cl)cc2)C5 CCCCC5; OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2 )n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)c(F)c1; OC(=O)c1ccc(NC(=O)[CH](C2CCCCC2)n3c4cc( F)c(F)cc4nc3c5ccc(Cl)cc5)c(F)c1 |
4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3-fluorobenzoic acid |
| 36098 | OMN DB03272 |
2 | C12 H6 Br Cl F4 N2 O2 | InChI=1S/C12H6BrClF4N2O2/ c1-20-10(12(16,17)18)8(13 )9(19-20)5-2-4(11(21)22)6 (14)3-7(5)15/h2-3H,1H3,(H ,21,22); YNMHKERYELPEEF-UHFFFAOYSA-N |
Brc1c(nn(c1C(F)(F)F)C)c2cc(C(=O)O)c(Cl)c c2F; Cn1c(c(c(n1)c2cc(c(cc2F)Cl)C(=O)O)B r)C(F)(F)F; Cn1nc(c(Br)c1C(F)(F)F)c2cc(C (O)=O)c(Cl)cc2F |
4-BROMO-3-(5'-CARBOXY-4'-CHLORO-2'-FLUOROPHENYL)-1-METHYL-5-TRIFLUOROMETHYL-PYRAZOL |
| 36099 | OMO DB04494 |
18 | H2 Mo O3 | InChI=1S/Mo.2H2O.O/h;2*1H 2;/q+8;;;/p-2; GKDPEXRCAVYDOG-UHFFFAOYSA-L |
O[Mo+6](=O)O; O[Mo+6](O)=O; O=[Mo+6](O)O | MO(VI)(=O)(OH)2 CLUSTER |
| 36100 | OMP CHEMBL1207358 DB02957 ZINC000004095542 |
34 | C10 H13 N2 O11 P | InChI=1S/C10H13N2O11P/c13 -5-1-3(9(16)17)12(10(18)1 1-5)8-7(15)6(14)4(23-8)2- 22-24(19,20)21/h1,4,6-8,1 4-15H,2H2,(H,16,17)(H,11, 13,18)(H2,19,20,21)/t4-,6 -,7-,8-/m1/s1; KYOBSHFOBAOFBF-XVFCMESISA-N |
C1=C(N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O )O)O)C(=O)O; O[CH]1[CH](O)[CH](O[CH]1CO[ P](O)(O)=O)N2C(=O)NC(=O)C=C2C(O)=O; C1=C (N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H]( O2)COP(=O)(O)O)O)O)C(=O)O; O[C@H]1[C@@H] (O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C(=O)N C(=O)C=C2C(O)=O; O=C(O)C=1N(C(=O)NC(=O)C =1)C2OC(C(O)C2O)COP(=O)(O)O |
OROTIDINE-5'-MONOPHOSPHATE |
| 36101 | OMR ZINC000263621090 |
5 | C29 H49 N5 O15 P2 | InChI=1S/C29H49N5O15P2/c1 -2-3-4-5-6-7-8-9-10-11-12 -13-20(35)48-25-23(37)19( 47-29(25)39)15-45-51(42,4 3)49-50(40,41)44-14-18-22 (36)24(38)28(46-18)34-17- 33-21-26(30)31-16-32-27(2 1)34/h16-19,22-25,28-29,3 6-39H,2-15H2,1H3,(H,40,41 )(H,42,43)(H2,30,31,32)/t 18-,19-,22-,23-,24-,25-,2 8-,29+/m1/s1; UIDOGMGTRGOBRS-FMKANDLMSA-N |
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H](O [C@@H]1O)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@ H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O; OC4OC(COP(=O)(O)OP(OCC3C(C(C(n2c1ncnc(N )c1nc2)O3)O)O)(=O)O)C(O)C4OC(=O)CCCCCCCC CCCCC; CCCCCCCCCCCCCC(=O)O[CH]1[CH](O)O[ CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]( [CH](O)[CH]2O)n3cnc4c(N)ncnc34)[CH]1O; C CCCCCCCCCCCCC(=O)OC1C(C(OC1O)COP(=O)(O)O P(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O) O; CCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](O)O[C @H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H ]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@H ]1O |
[(2S,3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2,4-bis(oxidanyl)oxolan-3-yl] tetradecanoate |
| 36102 | OMS | 2 | C38 H50 N6 O9 S | InChI=1S/C38H50N6O9S/c1-2 3-32(40-29-19-25(51-4)13- 14-27(29)39-23)52-26-20-3 0-31(45)42-38(34(47)43-54 (49,50)37(3)17-18-37)21-2 4(38)11-8-6-5-7-9-12-28(3 3(46)44(30)22-26)41-35(48 )53-36(2)15-10-16-36/h8,1 1,13-14,19,24,26,28,30H,5 -7,9-10,12,15-18,20-22H2, 1-4H3,(H,41,48)(H,42,45)( H,43,47)/b11-8-/t24-,26-, 28+,30+,38-/m1/s1; PDBMENIRROXLPP-AJUMDJHNSA-N |
COc1ccc2nc(C)c(O[CH]3C[CH]4N(C3)C(=O)[CH ](CCCCCC=C[CH]5C[C]5(NC4=O)C(=O)N[S](=O) (=O)C6(C)CC6)NC(=O)OC7(C)CCC7)nc2c1; COc 1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C @H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N [S](=O)(=O)C6(C)CC6)NC(=O)OC7(C)CCC7)nc2 c1; Cc1c(nc2cc(ccc2n1)OC)OC3CC4C(=O)NC5( CC5C=CCCCCCC(C(=O)N4C3)NC(=O)OC6(CCC6)C) C(=O)NS(=O)(=O)C7(CC7)C; Cc1c(nc2cc(ccc2 n1)OC)O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H] 5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)OC6(CC C6)C)C(=O)NS(=O)(=O)C7(CC7)C; C1(C(CCCCC C=CC6C(NC(C2N1CC(C2)Oc4nc3c(ccc(c3)OC)nc 4C)=O)(C(NS(C5(CC5)C)(=O)=O)=O)C6)NC(=O) OC7(C)CCC7)=O |
1-methylcyclobutyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate; P4-2 (NR02-61) |
| 36103 | OMT CHEMBL442720 DB03790 ZINC000001691392 |
8 | C5 H11 N O4 S | InChI=1S/C5H11NO4S/c1-11( 9,10)3-2-4(6)5(7)8/h4H,2- 3,6H2,1H3,(H,7,8)/t4-/m0/ s1; UCUNFLYVYCGDHP-BYPYZUCNSA-N |
C[S](=O)(=O)CC[CH](N)C(O)=O; O=S(=O)(C)C CC(C(=O)O)N; CS(=O)(=O)CCC(C(=O)O)N; CS( =O)(=O)CC[C@@H](C(=O)O)N; C[S](=O)(=O)CC [C@H](N)C(O)=O |
S-DIOXYMETHIONINE |
| 36104 | OMU ZINC000033821450 |
0 | C10 H15 N2 O9 P | InChI=1S/C10H15N2O9P/c1-1 9-8-7(14)5(4-20-22(16,17) 18)21-9(8)12-3-2-6(13)11- 10(12)15/h2-3,5,7-9,14H,4 H2,1H3,(H,11,13,15)(H2,16 ,17,18)/t5-,7-,8-,9-/m1/s 1; FHMMECZNEPGJSJ-ZOQUXTDFSA-N |
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[ C@H]1N2C=CC(=O)NC2=O; CO[CH]1[CH](O)[CH] (CO[P](O)(O)=O)O[CH]1N2C=CC(=O)NC2=O; O= C1NC(=O)N(C=C1)C2OC(C(O)C2OC)COP(=O)(O)O ; COC1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O )O; CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC( =O)NC2=O)COP(=O)(O)O)O |
O2'-METHYLURIDINE 5'-MONOPHOSPHATE |
| 36105 | OMV | 1 | C40 H54 N6 O9 S | InChI=1S/C40H54N6O9S/c1-5 -39(17-11-12-18-39)55-37( 50)43-30-14-10-8-6-7-9-13 -26-23-40(26,36(49)45-56( 51,52)38(3)19-20-38)44-33 (47)32-22-28(24-46(32)35( 30)48)54-34-25(2)41-29-16 -15-27(53-4)21-31(29)42-3 4/h9,13,15-16,21,26,28,30 ,32H,5-8,10-12,14,17-20,2 2-24H2,1-4H3,(H,43,50)(H, 44,47)(H,45,49)/b13-9-/t2 6-,28-,30+,32+,40-/m1/s1; LKXFEIUKEHYFPB-MLMXUIFMSA-N |
C4(N1C(CC(C1)Oc3nc2c(ccc(c2)OC)nc3C)C(=O )NC6(C(C=CCCCCCC4NC(=O)OC5(CC)CCCC5)C6)C (NS(C7(CC7)C)(=O)=O)=O)=O; CCC1(CCCC1)OC (=O)N[C@H]2CCCCC\C=C/[C@@H]3C[C@]3(NC(=O )[C@@H]4C[C@H](CN4C2=O)Oc5nc6cc(OC)ccc6n c5C)C(=O)N[S](=O)(=O)C7(C)CC7; CCC1(CCCC 1)OC(=O)N[CH]2CCCCCC=C[CH]3C[C]3(NC(=O)[ CH]4C[CH](CN4C2=O)Oc5nc6cc(OC)ccc6nc5C)C (=O)N[S](=O)(=O)C7(C)CC7; CCC1(CCCC1)OC( =O)NC2CCCCCC=CC3CC3(NC(=O)C4CC(CN4C2=O)O c5c(nc6ccc(cc6n5)OC)C)C(=O)NS(=O)(=O)C7( CC7)C; CCC1(CCCC1)OC(=O)N[C@H]2CCCCC/C=C \[C@@H]3C[C@]3(NC(=O)[C@@H]4C[C@H](CN4C2 =O)Oc5c(nc6ccc(cc6n5)OC)C)C(=O)NS(=O)(=O )C7(CC7)C |
1-ethylcyclopentyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate; P4-5 (NR01-97) |
| 36106 | OMW CHEMBL5080731 |
1 | C15 H10 F5 N O2 | InChI=1S/C15H10F5NO2/c16- 10-4-5-11(13(17)12(10)14( 21)22)23-7-8-2-1-3-9(6-8) 15(18,19)20/h1-6H,7H2,(H2 ,21,22); LRFNHIJSGVXHPW-UHFFFAOYSA-N |
NC(=O)c1c(F)ccc(OCc2cccc(c2)C(F)(F)F)c1F ; c1cc(cc(c1)C(F)(F)F)COc2ccc(c(c2F)C(=O )N)F |
2,6-bis(fluoranyl)-3-[[3-(trifluoromethyl)phenyl]methoxy]benzamide |
| 36107 | OMX | 0 | C9 H11 N O4 | InChI=1S/C9H11NO4/c10-7(9 (13)14)8(12)5-1-3-6(11)4- 2-5/h1-4,7-8,11-12H,10H2, (H,13,14)/t7-,8+/m0/s1; RKCRKDKQUDBXAU-JGVFFNPUSA-N |
O=C(O)C(N)C(O)c1ccc(O)cc1; c1cc(ccc1[C@H ]([C@@H](C(=O)O)N)O)O; N[C@@H]([C@H](O)c 1ccc(O)cc1)C(O)=O; c1cc(ccc1C(C(C(=O)O)N )O)O; N[CH]([CH](O)c1ccc(O)cc1)C(O)=O |
(betaR)-beta-hydroxy-L-Tyrosine |
| 36108 | OMY | 0 | C9 H10 Cl N O4 | InChI=1S/C9H10ClNO4/c10-5 -3-4(1-2-6(5)12)8(13)7(11 )9(14)15/h1-3,7-8,12-13H, 11H2,(H,14,15)/t7-,8+/m0/ s1; BACZBJKOFPGENQ-JGVFFNPUSA-N |
N[C@@H]([C@H](O)c1ccc(O)c(Cl)c1)C(O)=O; c1cc(c(cc1[C@H]([C@@H](C(=O)O)N)O)Cl)O; c1cc(c(cc1C(C(C(=O)O)N)O)Cl)O; Clc1cc(cc c1O)C(O)C(C(=O)O)N; N[CH]([CH](O)c1ccc(O )c(Cl)c1)C(O)=O |
(betaR)-3-chloro-beta-hydroxy-L-tyrosine |
| 36109 | OMZ | 0 | C9 H10 Cl N O4 | InChI=1S/C9H10ClNO4/c10-5 -3-4(1-2-6(5)12)8(13)7(11 )9(14)15/h1-3,7-8,12-13H, 11H2,(H,14,15)/t7-,8-/m1/ s1; BACZBJKOFPGENQ-HTQZYQBOSA-N |
c1cc(c(cc1C(C(C(=O)O)N)O)Cl)O; Clc1cc(cc c1O)C(O)C(C(=O)O)N; N[C@H]([C@H](O)c1ccc (O)c(Cl)c1)C(O)=O; c1cc(c(cc1[C@H]([C@H] (C(=O)O)N)O)Cl)O; N[CH]([CH](O)c1ccc(O)c (Cl)c1)C(O)=O |
(betaR)-3-CHLORO-BETA-HYDROXY-D-TYROSINE |
| 36110 | ON0 ZINC000098209266 |
0 | C30 H49 N5 O14 | InChI=1S/C30H49N5O14/c31- 7-13-19(38)20(39)16(34)28 (43-13)48-24-14(8-36)44-3 0(22(24)41)49-26-18(37)11 (32)6-12(33)23(26)46-29-1 7(35)21(40)25-15(45-29)9- 42-27(47-25)10-4-2-1-3-5- 10/h1-5,11-30,36-41H,6-9, 31-35H2/t11-,12+,13+,14-, 15-,16-,17-,18+,19-,20-,2 1-,22-,23-,24-,25-,26-,27 -,28-,29-,30+/m1/s1; BJNRNAHKVYQUCR-CQXNUXSXSA-N |
c1ccc(cc1)C2OCC3C(O2)C(C(C(O3)OC4C(CC(C( C4OC5C(C(C(O5)CO)OC6C(C(C(C(O6)CN)O)O)N) O)O)N)N)N)O; c1ccc(cc1)[C@@H]2OC[C@@H]3[ C@@H](O2)[C@@H]([C@H]([C@H](O3)O[C@@H]4[ C@H](C[C@H]([C@@H]([C@H]4O[C@H]5[C@@H]([ C@@H]([C@H](O5)CO)O[C@@H]6[C@@H]([C@H]([ C@@H]([C@@H](O6)CN)O)O)N)O)O)N)N)N)O; NC [C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]( O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3 O[C@H]4O[C@@H]5CO[C@H](O[C@H]5[C@H](O)[C @H]4N)c6ccccc6)[C@@H]2O)[C@H](N)[C@@H](O )[C@@H]1O; NC[CH]1O[CH](O[CH]2[CH](CO)O[ CH](O[CH]3[CH](O)[CH](N)C[CH](N)[CH]3O[C H]4O[CH]5CO[CH](O[CH]5[CH](O)[CH]4N)c6cc ccc6)[CH]2O)[CH](N)[CH](O)[CH]1O; O4C(OC 3C(N)CC(N)C(O)C3OC2OC(CO)C(OC1OC(CN)C(O) C(O)C1N)C2O)C(N)C(O)C5OC(OCC45)c6ccccc6 |
(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-4,6-O-benzylidene-2-deoxy-alpha-D-glucopyranoside |
| 36111 | ON1 CHEMBL551212 ZINC000042920129 |
1 | C12 H8 Cl2 N2 O4 | InChI=1S/C12H8Cl2N2O4/c13 -6-2-1-5(3-7(6)14)4-8-15- 9(12(19)20)10(17)11(18)16 -8/h1-3,17H,4H2,(H,19,20) (H,15,16,18); OZDSTVKQUHMIRA-UHFFFAOYSA-N |
OC(=O)c1nc(Cc2ccc(Cl)c(Cl)c2)nc(O)c1O; c 1cc(c(cc1Cc2nc(c(c(n2)O)O)C(=O)O)Cl)Cl; O=C(O)c1nc(nc(O)c1O)Cc2cc(Cl)c(Cl)cc2 |
2-(3,4-dichlorobenzyl)-5,6-dihydroxypyrimidine-4-carboxylic acid |
| 36112 | ON2 CHEMBL4803858 |
1 | C16 H15 Cl2 N5 O2 S | InChI=1S/C16H15Cl2N5O2S/c 1-7-12(17)13(18)14(20-7)1 5(25)23-16-22-9-3-2-8(6-1 0(9)26-16)21-11(24)4-5-19 /h2-3,6,20H,4-5,19H2,1H3, (H,21,24)(H,22,23,25); RVKKBUSSKLNKTC-UHFFFAOYSA-N |
Cc1c(c(c([nH]1)C(=O)Nc2nc3ccc(cc3s2)NC(= O)CCN)Cl)Cl; Cc1[nH]c(C(=O)Nc2sc3cc(NC(= O)CCN)ccc3n2)c(Cl)c1Cl |
N-[6-(3-azanylpropanoylamino)-1,3-benzothiazol-2-yl]-3,4-bis(chloranyl)-5-methyl-1H-pyrrole-2-carboxamide |
| 36113 | ON3 ZINC000230520713 |
1 | C31 H34 O7 | InChI=1S/C31H34O7/c1-19-2 6(35-2)16-22(17-27(19)36- 3)29(32)28(38-25-14-20-6- 4-5-7-21(20)15-25)18-37-2 4-10-8-23(9-11-24)31(12-1 3-31)30(33)34/h4-11,16-17 ,25,28-29,32H,12-15,18H2, 1-3H3,(H,33,34)/t28-,29+/ m0/s1; FVESDCZDESZGHA-URLMMPGGSA-N |
Cc1c(cc(cc1OC)C(C(COc2ccc(cc2)C3(CC3)C(= O)O)OC4Cc5ccccc5C4)O)OC; COc1cc(cc(OC)c1 C)[C@@H](O)[C@H](COc2ccc(cc2)C3(CC3)C(O) =O)OC4Cc5ccccc5C4; Cc1c(cc(cc1OC)[C@H]([ C@H](COc2ccc(cc2)C3(CC3)C(=O)O)OC4Cc5ccc cc5C4)O)OC; COc1cc(cc(OC)c1C)[CH](O)[CH] (COc2ccc(cc2)C3(CC3)C(O)=O)OC4Cc5ccccc5C 4; c1(cc(c(c(c1)OC)C)OC)C(C(COc2ccc(cc2) C3(C(O)=O)CC3)OC4Cc5c(C4)cccc5)O |
1-(4-{[(2S,3R)-2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]oxy}phenyl)cyclopropan ecarboxylic acid; ONO-3080573 |
| 36114 | ON4 | 1 | C37 H48 N6 O9 S | InChI=1S/C37H48N6O9S/c1-2 2-31(39-28-18-24(50-4)12- 13-26(28)38-22)51-25-19-2 9-30(44)41-37(33(46)42-53 (48,49)36(3)16-17-36)20-2 3(37)10-8-6-5-7-9-11-27(3 2(45)43(29)21-25)40-34(47 )52-35(2)14-15-35/h8,10,1 2-13,18,23,25,27,29H,5-7, 9,11,14-17,19-21H2,1-4H3, (H,40,47)(H,41,44)(H,42,4 6)/b10-8-/t23-,25-,27+,29 +,37-/m1/s1; NZMACXRFJSDAOU-DHXLEGBSSA-N |
Cc1c(nc2cc(ccc2n1)OC)O[C@@H]3C[C@H]4C(=O )N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4 C3)NC(=O)OC6(CC6)C)C(=O)NS(=O)(=O)C7(CC7 )C; Cc1c(nc2cc(ccc2n1)OC)OC3CC4C(=O)NC5( CC5C=CCCCCCC(C(=O)N4C3)NC(=O)OC6(CC6)C)C (=O)NS(=O)(=O)C7(CC7)C; C5(N1C(CC(C1)Oc3 nc2cc(OC)ccc2nc3C)C(=O)NC7(C(NS(C4(CC4)C )(=O)=O)=O)C(C=CCCCCCC5NC(=O)OC6(C)CC6)C 7)=O; COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C 3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4 =O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC7(C )CC7)nc2c1; COc1ccc2nc(C)c(O[CH]3C[CH]4N (C3)C(=O)[CH](CCCCCC=C[CH]5C[C]5(NC4=O)C (=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC7(C)CC7 )nc2c1 |
1-methylcyclopropyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate; P4-1 (NR02-24) |
| 36115 | ON5 ZINC000013836534 |
2 | C20 H33 Cl O4 | InChI=1S/C20H33ClO4/c1-2- 3-6-9-15(22)12-13-17-16(1 8(21)14-19(17)23)10-7-4-5 -8-11-20(24)25/h4,7,12-13 ,15-19,22-23H,2-3,5-6,8-1 1,14H2,1H3,(H,24,25)/b7-4 -,13-12+/t15-,16+,17+,18+ ,19+/m0/s1; RDZUDQFNGNUIKH-JZFBHDEDSA-N |
CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]([C@ @H]1C/C=C\CCCC(=O)O)Cl)O)O; CCCCC[CH](O) C=C[CH]1[CH](O)C[CH](Cl)[CH]1CC=CCCCC(O) =O; ClC1CC(O)C(/C=C/C(O)CCCCC)C1C\C=C/CC CC(=O)O; CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O) O)Cl)O)O; CCCCC[C@H](O)\C=C\[C@H]1[C@H]( O)C[C@@H](Cl)[C@@H]1C\C=C/CCCC(O)=O |
(Z)-7-[(1R,2R,3R,5R)-5-chloranyl-3-oxidanyl-2-[(E,3S)-3-oxidanyloct-1-enyl]cyclopentyl]hept-5-enoic acid |
| 36116 | ON6 | 1 | C22 H15 Cl2 N2 O6 S2 | InChI=1S/C22H15Cl2N2O6S2/ c23-15-2-1-3-16(24)14(15) 11-34(31,32)13-5-7-20-17( 10-13)25-22(28)21(33-20)9 -12-4-6-19(27)18(8-12)26( 29)30/h1-10,27H,11H2,(H,2 5,28)(H,29,30)/b21-9-; VUSCGLBHGBXFCC-NKVSQWTQSA-N |
Oc1ccc(C=C2Sc3ccc(cc3NC2=O)[S](=O)(=O)Cc 4c(Cl)cccc4Cl)cc1[N](O)=O; Oc1ccc(\C=C2/ Sc3ccc(cc3NC2=O)[S](=O)(=O)Cc4c(Cl)cccc4 Cl)cc1[N](O)=O; c1cc(c(c(c1)Cl)CS(=O)(=O )c2ccc3c(c2)NC(=O)C(=Cc4ccc(c(c4)[N](=O) O)O)S3)Cl; c1cc(c(c(c1)Cl)CS(=O)(=O)c2cc c3c(c2)NC(=O)/C(=C/c4ccc(c(c4)[N](=O)O)O )/S3)Cl |
(2~{Z})-6-[[2,6-bis(chloranyl)phenyl]methylsulfonyl]-2-[[4-oxidanyl-3-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]methylidene]-4~{H}-1,4-benzothiazin-3-one |
| 36117 | ON7 ZINC000036436532 |
1 | C30 H35 N O7 | InChI=1S/C30H35NO7/c1-18- 26(36-2)12-22(13-27(18)37 -3)29(34)24(11-19-9-20-7- 5-6-8-21(20)10-19)16-31-1 5-23(14-28(32)33)25(17-31 )30(35)38-4/h5-8,12-13,15 ,17,19,24,29,34H,9-11,14, 16H2,1-4H3,(H,32,33)/t24- ,29+/m0/s1; PMPFDANPLYTSTM-PWUYWRBVSA-N |
COC(=O)c1cn(C[CH](CC2Cc3ccccc3C2)[CH](O) c4cc(OC)c(C)c(OC)c4)cc1CC(O)=O; Cc1c(cc( cc1OC)[C@H]([C@@H](CC2Cc3ccccc3C2)Cn4cc( c(c4)C(=O)OC)CC(=O)O)O)OC; COC(=O)c1cn(C [C@H](CC2Cc3ccccc3C2)[C@H](O)c4cc(OC)c(C )c(OC)c4)cc1CC(O)=O; O=C(c1c(cn(c1)CC(C( O)c2cc(OC)c(C)c(c2)OC)CC4Cc3ccccc3C4)CC( =O)O)OC; Cc1c(cc(cc1OC)C(C(CC2Cc3ccccc3C 2)Cn4cc(c(c4)C(=O)OC)CC(=O)O)O)OC |
{1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-4-(methoxycarbonyl)-1 H-pyrrol-3-yl}acetic acid; ONO9780307 |
| 36118 | ON8 | 0 | C5 H12 N4 O2 | InChI=1S/C5H12N4O2/c6-4(3 -10)1-2-11-9-5(7)8/h3-4H, 1-2,6H2,(H4,7,8,9)/t4-/m0 /s1; UPVLEVGRMHPBJM-BYPYZUCNSA-N |
[H]/N=C(/N)\NOCC[C@@H](C=O)N; N[C@@H](CC ONC(N)=N)C=O; N[CH](CCONC(N)=N)C=O; C(CO NC(=N)N)C(C=O)N |
1-[(3~{S})-3-azanyl-4-oxidanylidene-butoxy]guanidine |
| 36119 | ON9 ZINC000230520661 |
1 | C32 H37 N O8 | InChI=1S/C32H37NO8/c1-19( 34)30-27(39-2)14-24(15-28 (30)40-3)31(37)25(13-20-1 1-21-7-5-6-8-22(21)12-20) 17-33-16-23(9-10-29(35)36 )26(18-33)32(38)41-4/h5-8 ,14-16,18,20,25,31,37H,9- 13,17H2,1-4H3,(H,35,36)/t 25-,31+/m0/s1; URHZQBASTULQKJ-VVFBEHOQSA-N |
COC(=O)c1cn(C[CH](CC2Cc3ccccc3C2)[CH](O) c4cc(OC)c(C(C)=O)c(OC)c4)cc1CCC(O)=O; CC (=O)c1c(cc(cc1OC)C(C(CC2Cc3ccccc3C2)Cn4c c(c(c4)C(=O)OC)CCC(=O)O)O)OC; CC(c1c(cc( cc1OC)C(C(CC2Cc3c(C2)cccc3)Cn4cc(CCC(=O) O)c(C(=O)OC)c4)O)OC)=O; COC(=O)c1cn(C[C@ H](CC2Cc3ccccc3C2)[C@H](O)c4cc(OC)c(C(C) =O)c(OC)c4)cc1CCC(O)=O; CC(=O)c1c(cc(cc1 OC)[C@H]([C@@H](CC2Cc3ccccc3C2)Cn4cc(c(c 4)C(=O)OC)CCC(=O)O)O)OC |
3-{1-[(2S,3S)-3-(4-acetyl-3,5-dimethoxyphenyl)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxypropyl]-4-(methoxycarbonyl)-1H-pyrrol-3-yl}propanoic acid; ONO-9910539 |
| 36120 | ONA CHEMBL254869 ZINC000049952164 |
3 | C18 H23 N6 O14 P3 | InChI=1S/C18H23N6O14P3/c1 -20-10-5-3-2-4-9(10)18(26 )36-14-11(6-34-40(30,31)3 8-41(32,33)37-39(27,28)29 )35-17(13(14)25)24-8-23-1 2-15(19)21-7-22-16(12)24/ h2-5,7-8,11,13-14,17,20,2 5H,6H2,1H3,(H,30,31)(H,32 ,33)(H2,19,21,22)(H2,27,2 8,29)/t11-,13-,14-,17-/m1 /s1; YAPJXKKTHXODSV-LSCFUAHRSA-N |
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2cnc1 c(ncnc12)N)C(O)C4OC(=O)c3ccccc3NC; CNc1c cccc1C(=O)OC2C(OC(C2O)n3cnc4c3ncnc4N)COP (=O)(O)OP(=O)(O)OP(=O)(O)O; CNc1ccccc1C( =O)O[CH]2[CH](O)[CH](O[CH]2CO[P](O)(=O)O [P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34; CNc1ccccc1C(=O)O[C@@H]2[C@H](O[C@H]([C@ @H]2O)n3cnc4c3ncnc4N)CO[P@@](=O)(O)O[P@] (=O)(O)OP(=O)(O)O; CNc1ccccc1C(=O)O[C@H] 2[C@@H](O)[C@@H](O[C@@H]2CO[P](O)(=O)O[P ](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34 |
3'-O-[2-(METHYLAMINO)BENZOYL]ADENOSINE 5'-(TETRAHYDROGEN TRIPHOSPHATE); 2'(3')-O-(N-METHYLANTHRANILOYL)-ADENOSINE 5'-TRIPHOSPHATE |
| 36121 | ONB CHEMBL243596 ZINC000001036792 |
1 | C14 H11 N | InChI=1S/C14H11N/c1-3-7-1 3-11(5-1)9-10-12-6-2-4-8- 14(12)15-13/h1-10,15H; LCGTWRLJTMHIQZ-UHFFFAOYSA-N |
c1ccc2c(c1)C=Cc3ccccc3N2; N1c2ccccc2C=Cc 3ccccc13; c3cc2c(C=Cc1c(cccc1)N2)cc3 |
5H-dibenzo[b,f]azepine |
| 36122 | ONC | 14 | C24 H24 N4 O | InChI=1S/C24H24N4O/c1-18- 7-5-6-10-20(18)16-28-23(2 9)21-17-26(15-19-8-3-2-4- 9-19)13-11-22(21)27-14-12 -25-24(27)28/h2-10,12,14H ,11,13,15-17H2,1H3; AWBSLIQRVCVMFU-UHFFFAOYSA-N |
Cc1ccccc1CN2c3nccn3C4=C(C2=O)CN(CC4)Cc5c cccc5; Cc1c(cccc1)CN4C(C=2CN(CCC=2n3c4nc c3)Cc5ccccc5)=O; Cc1ccccc1CN2C(=O)C3=C(C CN(Cc4ccccc4)C3)n5ccnc25 |
7-benzyl-4-[(2-methylphenyl)methyl]-6,7,8,9-tetrahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-5(4H)-one |
| 36123 | OND CHEMBL5186861 |
1 | C21 H17 N3 O2 S2 | InChI=1S/C21H17N3O2S2/c22 -15-6-2-1-4-12(15)11-24-2 1(26)18-9-8-17(27-18)13-5 -3-7-16-14(13)10-19(28-16 )20(23)25/h1-10H,11,22H2, (H2,23,25)(H,24,26); UQZFCZAYARDQIK-UHFFFAOYSA-N |
NC(=O)c1sc2cccc(c3sc(cc3)C(=O)NCc4ccccc4 N)c2c1; C(N)(c4cc3c(c1ccc(s1)C(NCc2c(ccc c2)N)=O)cccc3s4)=O; c1ccc(c(c1)CNC(=O)c2 ccc(s2)c3cccc4c3cc(s4)C(=O)N)N |
4-(5-{[(2-aminophenyl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide |
| 36124 | ONE ZINC000013516551 |
0 | C10 H14 N O8 P | InChI=1S/C10H14NO8P/c12-6 -1-3-11(4-2-6)10-9(14)8(1 3)7(19-10)5-18-20(15,16)1 7/h1-4,7-10,13-14H,5H2,(H 2,15,16,17)/t7-,8-,9-,10- /m1/s1; SMHHXNJIRLTYFN-ZYUZMQFOSA-N |
O=C1C=CN(C=C1)C2OC(C(O)C2O)COP(=O)(O)O; C1=CN(C=CC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O ; C1=CN(C=CC1=O)[C@H]2[C@@H]([C@@H]([C@H ](O2)COP(=O)(O)O)O)O; O[C@H]1[C@@H](O)[C @@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)C=C 2; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O )N2C=CC(=O)C=C2 |
1-(BETA-D-RIBOFURANOSYL)-PYRIDIN-4-ONE-5'-PHOSPHATE |
| 36125 | ONF | 3 | C15 H23 N O3 | InChI=1S/C15H23NO3/c17-14 (13-9-8-12-16-13)10-6-4-2 -1-3-5-7-11-15(18)19/h8-9 ,12,16H,1-7,10-11H2,(H,18 ,19); LRVUVJYTRUNASO-UHFFFAOYSA-N |
OC(=O)CCCCCCCCCC(=O)c1[nH]ccc1; c1cc([nH ]c1)C(=O)CCCCCCCCCC(=O)O |
11-oxidanylidene-11-(1~{H}-pyrrol-2-yl)undecanoic acid |
| 36126 | ONG CHEMBL5220579 |
1 | C23 H19 N O4 S | InChI=1S/C23H19NO4S/c25-1 9-7-5-15(23(26)24-13-16-3 -1-2-4-17(16)14-24)11-22( 19)29-18-6-8-20-21(12-18) 28-10-9-27-20/h1-8,11-12, 25H,9-10,13-14H2; GNTZGEZCMHJEGG-UHFFFAOYSA-N |
c54CN(C(c1cc(c(cc1)O)Sc2cc3c(cc2)OCCO3)= O)Cc4cccc5; c1ccc2c(c1)CN(C2)C(=O)c3ccc( c(c3)Sc4ccc5c(c4)OCCO5)O; Oc1ccc(cc1Sc2c cc3OCCOc3c2)C(=O)N4Cc5ccccc5C4 |
{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-4-hydroxyphenyl}(1,3-dihydro-2H-isoindol-2-yl)methanone |
| 36127 | ONH ZINC000005113879 |
2 | C5 H12 N2 O3 | InChI=1S/C5H12N2O3/c6-4(5 (8)9)2-1-3-7-10/h4,7,10H, 1-3,6H2,(H,8,9)/t4-/m0/s1; OZMJDTPATROLQC-BYPYZUCNSA-N |
C(CC(C(=O)O)N)CNO; N[CH](CCCNO)C(O)=O; N [C@@H](CCCNO)C(O)=O; C(C[C@@H](C(=O)O)N) CNO; O=C(O)C(N)CCCNO |
N~5~-hydroxy-L-ornithine |
| 36128 | ONJ CHEMBL5273198 |
1 | C23 H21 N O2 S | InChI=1S/C23H21NO2S/c1-15 -7-9-20(11-16(15)2)27-22- 12-17(8-10-21(22)25)23(26 )24-13-18-5-3-4-6-19(18)1 4-24/h3-12,25H,13-14H2,1- 2H3; AXEQZLWHIYQNKM-UHFFFAOYSA-N |
Cc1ccc(Sc2cc(ccc2O)C(=O)N3Cc4ccccc4C3)cc 1C; c1(cc(c(cc1)O)Sc2cc(c(cc2)C)C)C(N3Cc 4c(C3)cccc4)=O; Cc1ccc(cc1C)Sc2cc(ccc2O) C(=O)N3Cc4ccccc4C3 |
(1,3-dihydro-2H-isoindol-2-yl){3-[(3,4-dimethylphenyl)sulfanyl]-4-hydroxyphenyl}methanone |
| 36129 | ONK ZINC000098209267 |
2 | C27 H50 N4 O5 | InChI=1S/C27H50N4O5/c1-10 -11-12-13-22(32)30-24(18( 4)5)27(36)28-20(14-15-23( 33)31(8)9)26(35)29-21(16- 17(2)3)25(34)19(6)7/h17-1 8,20-21,24-25,34H,6,10-16 H2,1-5,7-9H3,(H,28,36)(H, 29,35)(H,30,32)/t20-,21-, 24-,25-/m0/s1; KBKIHHNRHOTMRE-NBMBROAQSA-N |
CCCCCC(=O)NC(C(C)C)C(=O)NC(CCC(=O)N(C)C) C(=O)NC(CC(C)C)C(C(=C)C)O; CCCCCC(=O)N[C @@H](C(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(= O)N[C@@H](CC(C)C)[C@H](C(=C)C)O; CCCCCC( =O)N[CH](C(C)C)C(=O)N[CH](CCC(=O)N(C)C)C (=O)N[CH](CC(C)C)[CH](O)C(C)=C; CCCCCC(= O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N(C) C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C(C)=C; O =C(NC(CC(C)C)C(O)C(=C)\C)C(NC(=O)C(NC(=O )CCCCC)C(C)C)CCC(=O)N(C)C |
N-hexanoyl-L-valyl-N~1~-[(3S,4S)-3-hydroxy-2,6-dimethylhept-1-en-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide; vinylketone carmaphycin analogue VNK1, single bound form |
| 36130 | ONL DB04296 ZINC000000895890 |
24 | C6 H11 N O3 | InChI=1S/C6H11NO3/c1-4(8) 2-3-5(7)6(9)10/h5H,2-3,7H 2,1H3,(H,9,10)/t5-/m0/s1; KSIJECNNZVKMJG-YFKPBYRVSA-N |
CC(=O)CC[C@@H](C(=O)O)N; O=C(CCC(N)C(=O) O)C; CC(=O)CCC(C(=O)O)N; CC(=O)CC[CH](N) C(O)=O; CC(=O)CC[C@H](N)C(O)=O |
5-OXO-L-NORLEUCINE |
| 36131 | ONM CHEMBL403351 ZINC000049792258 |
56 | C18 H23 N6 O15 P3 | InChI=1S/C18H23N6O15P3/c1 -20-9-5-3-2-4-8(9)17(27)3 7-13-10(6-35-41(31,32)39- 42(33,34)38-40(28,29)30)3 6-16(12(13)25)24-7-21-11- 14(24)22-18(19)23-15(11)2 6/h2-5,7,10,12-13,16,20,2 5H,6H2,1H3,(H,31,32)(H,33 ,34)(H2,28,29,30)(H3,19,2 2,23,26)/t10-,12-,13-,16- /m1/s1; DSPRYHPLXXUNHS-XNIJJKJLSA-N |
CNc1ccccc1C(=O)O[C@H]2[C@@H](O)[C@@H](O[ C@@H]2CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)( O)=O)n3cnc4C(=O)NC(=Nc34)N; O=P(O)(O)OP( =O)(O)OP(=O)(O)OCC4OC(n2cnc1c2N=C(N)NC1= O)C(O)C4OC(=O)c3ccccc3NC; CNc1ccccc1C(=O )O[CH]2[CH](O)[CH](O[CH]2CO[P](O)(=O)O[P ](O)(=O)O[P](O)(O)=O)n3cnc4C(=O)NC(=Nc34 )N; CNc1ccccc1C(=O)OC2C(OC(C2O)n3cnc4c3N =C(NC4=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O ; CNc1ccccc1C(=O)O[C@@H]2[C@H](O[C@H]([C @@H]2O)n3cnc4c3N=C(NC4=O)N)CO[P@@](=O)(O )O[P@](=O)(O)OP(=O)(O)O |
3'-O-(N-METHYLANTHRANILOYL)-GUANOSINE-5'-TRIPHOSPHATE |
| 36132 | ONN CHEMBL1277623 ZINC000064447539 |
2 | C26 H32 N4 O6 S2 | InChI=1S/C26H32N4O6S2/c27 -21-9-10-37-38-15-22(26(3 6)28-14-18-4-2-1-3-17(18) 12-24(33)34)30-23(32)13-1 9(29-25(21)35)11-16-5-7-2 0(31)8-6-16/h1-8,19,21-22 ,31H,9-15,27H2,(H,28,36)( H,29,35)(H,30,32)(H,33,34 )/t19-,21-,22-/m0/s1; VZYRMNZEFCZSER-BVSLBCMMSA-N |
c1ccc(c(c1)CC(=O)O)CNC(=O)[C@@H]2CSSCC[C @@H](C(=O)N[C@H](CC(=O)N2)Cc3ccc(cc3)O)N ; N[CH]1CCSSC[CH](NC(=O)C[CH](Cc2ccc(O)c c2)NC1=O)C(=O)NCc3ccccc3CC(O)=O; N[C@H]1 CCSSC[C@H](NC(=O)C[C@H](Cc2ccc(O)cc2)NC1 =O)C(=O)NCc3ccccc3CC(O)=O; c1ccc(c(c1)CC (=O)O)CNC(=O)C2CSSCCC(C(=O)NC(CC(=O)N2)C c3ccc(cc3)O)N |
2-[2-[[[(4~{R},8~{S},11~{S})-11-azanyl-8-[(4-hydroxyphenyl)methyl]-6,10-bis(oxidanylidene)-1,2-dithia-5,9-diazacyclotridec-4-yl]carbonylamino]methyl]phenyl]ethanoic acid |
| 36133 | ONO | 2 | C28 H31 N5 O6 | InChI=1S/C28H31N5O6/c1-28 (2,3)21(14-34)32-25(35)16 -7-10-18(20(13-16)27(37)3 8)19-11-12-22(39-4)33-23( 19)26(36)31-17-8-5-15(6-9 -17)24(29)30/h5-14,21,24H ,29-30H2,1-4H3,(H,31,36)( H,32,35)(H,37,38)/t21-/m1 /s1; XTFRBCPDFSHPBF-OAQYLSRUSA-N |
COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[CH](C=O)C (C)(C)C)c(n1)C(=O)Nc3ccc(cc3)C(N)N; O=CC (NC(=O)c3ccc(c1c(nc(OC)cc1)C(=O)Nc2ccc(c c2)C(N)N)c(C(=O)O)c3)C(C)(C)C; CC(C)(C)C (C=O)NC(=O)c1ccc(c(c1)C(=O)O)c2ccc(nc2C( =O)Nc3ccc(cc3)C(N)N)OC; CC(C)(C)[C@@H](C =O)NC(=O)c1ccc(c(c1)C(=O)O)c2ccc(nc2C(=O )Nc3ccc(cc3)C(N)N)OC; COc1ccc(c2ccc(cc2C (O)=O)C(=O)N[C@H](C=O)C(C)(C)C)c(n1)C(=O )Nc3ccc(cc3)C(N)N |
2-[2-({[4-(DIAMINOMETHYL)PHENYL]AMINO}CARBONYL)-6-METHOXYPYRIDIN-3-YL]-5-{[(1-FORMYL-2,2-DIMETHYLPROPYL)AMINO]CARBONYL}BENZOIC ACID |
| 36134 | ONP | 1 | C8 H11 Be F3 N2 O9 P2 | InChI=1S/C8H12N2O9P2.Be.3 FH/c11-10(12)8-4-2-1-3-7( 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;+3;;;/p-4; REAYVLUAJKGPLT-UHFFFAOYSA-J |
[Be-](O[P@@](=O)(O)O[P@](=O)(O)OCCNc1ccc cc1[N+](=O)[O-])(F)(F)F; O[P](=O)(OCCNc1 ccccc1[N+]([O-])=O)O[P](O)(=O)O[Be-](F)( F)F; O[P@](=O)(OCCNc1ccccc1[N+]([O-])=O) O[P@@](O)(=O)O[Be-](F)(F)F; [Be-](OP(=O) (O)OP(=O)(O)OCCNc1ccccc1[N+](=O)[O-])(F) (F)F |
O-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE |
| 36135 | ONQ ZINC000000040120 |
11 | C10 H12 N2 O3 | InChI=1S/C10H12N2O3/c1-15 -8-4-2-7(3-5-8)10(14)12-6 -9(11)13/h2-5H,6H2,1H3,(H 2,11,13)(H,12,14); ZKADLOGPYJUFCB-UHFFFAOYSA-N |
COc1ccc(cc1)C(=O)NCC(=O)N; COc1ccc(cc1)C (=O)NCC(N)=O |
~{N}-(2-azanyl-2-oxidanylidene-ethyl)-4-methoxy-benzamide |
| 36136 | ONR CHEMBL4541308 ZINC000100002813 |
1 | C9 H6 Cl N O2 | InChI=1S/C9H6ClNO2/c10-6- 1-2-8(12)7(5-6)9-3-4-11-1 3-9/h1-5,12H; AAJXJLYUWKMQNO-UHFFFAOYSA-N |
Oc1ccc(Cl)cc1c2oncc2; c1cc(c(cc1Cl)c2ccn o2)O |
4-chloro-2-isoxazol-5-yl-phenol |
| 36137 | ONS | 8 | C26 H21 Cl2 N3 O4 | InChI=1S/C26H21Cl2N3O4/c1 -31-20-9-8-19(27)23(28)18 (20)11-21(31)24(32)30-26( 13-35-14-26)17-6-4-15(5-7 -17)22(25(33)34)16-3-2-10 -29-12-16/h2-12,22H,13-14 H2,1H3,(H,30,32)(H,33,34) /t22-/m0/s1; LHTXTAIWLHZCIX-QFIPXVFZSA-N |
Cn1c2ccc(c(c2cc1C(=O)NC3(COC3)c4ccc(cc4) [C@@H](c5cccnc5)C(=O)O)Cl)Cl; Cn1c(cc2c( Cl)c(Cl)ccc12)C(=O)NC3(COC3)c4ccc(cc4)[C @H](C(O)=O)c5cccnc5; Cn1c(cc2c(Cl)c(Cl)c cc12)C(=O)NC3(COC3)c4ccc(cc4)[CH](C(O)=O )c5cccnc5; OC(=O)C(c1cccnc1)c2ccc(cc2)C5 (NC(c3cc4c(n3C)ccc(c4Cl)Cl)=O)COC5; Cn1c 2ccc(c(c2cc1C(=O)NC3(COC3)c4ccc(cc4)C(c5 cccnc5)C(=O)O)Cl)Cl |
(2S)-(4-{3-[(4,5-dichloro-1-methyl-1H-indole-2-carbonyl)amino]oxetan-3-yl}phenyl)(pyridin-3-yl)acetic acid |
| 36138 | ONT ZINC000019395126 |
8 | C6 H15 N O2 | InChI=1S/C6H15NO2/c1-6(7) 5-9-4-3-8-2/h6H,3-5,7H2,1 -2H3/t6-/m0/s1; CMXIILNXYHCYPP-LURJTMIESA-N |
C[C@@H](COCCOC)N; CC(COCCOC)N; COCCOC[CH ](C)N; COCCOC[C@H](C)N |
(2~{S})-1-(2-methoxyethoxy)propan-2-amine; Jeffamine |
| 36139 | ONU | 2 | C20 H19 N3 O3 | InChI=1S/C20H19N3O3/c1-26 -18-9-5-4-8-17(18)21-13-1 1-23(12-13)20(25)15-10-19 (24)22-16-7-3-2-6-14(15)1 6/h2-10,13,21H,11-12H2,1H 3,(H,22,24); DFIJRDVINKLDBU-UHFFFAOYSA-N |
COc1ccccc1NC2CN(C2)C(=O)C3=CC(=O)Nc4cccc c34; O=C(C1=CC(=O)Nc2ccccc21)N1CC(Nc2ccc cc2OC)C1; COc1ccccc1NC2CN(C2)C(=O)C3=CC( =O)Nc4c3cccc4 |
4-[3-(2-methoxyanilino)azetidine-1-carbonyl]quinolin-2(1H)-one |
| 36140 | ONV CHEMBL4554985 |
2 | C22 H20 Cl N3 O7 | InChI=1S/C22H20ClN3O7/c23 -15-5-13-6-17(25-16(13)7- 19(15)32-10-14-8-24-22(31 )33-14)20(28)26-18(9-27)1 1-1-3-12(4-2-11)21(29)30/ h1-7,14,18,25,27H,8-10H2, (H,24,31)(H,26,28)(H,29,3 0)/t14-,18+/m0/s1; HSLVBDMYOQHSSR-KBXCAEBGSA-N |
c1cc(ccc1C(CO)NC(=O)c2cc3cc(c(cc3[nH]2)O CC4CNC(=O)O4)Cl)C(=O)O; OC[CH](NC(=O)c1[ nH]c2cc(OC[CH]3CNC(=O)O3)c(Cl)cc2c1)c4cc c(cc4)C(O)=O; OC[C@@H](NC(=O)c1[nH]c2cc( OC[C@@H]3CNC(=O)O3)c(Cl)cc2c1)c4ccc(cc4) C(O)=O; c1cc(ccc1[C@@H](CO)NC(=O)c2cc3cc (c(cc3[nH]2)OC[C@@H]4CNC(=O)O4)Cl)C(=O)O ; C4(COc1c(Cl)cc3c(c1)nc(C(NC(c2ccc(C(=O )O)cc2)CO)=O)c3)CNC(O4)=O |
4-{(1S)-1-[(5-chloro-6-{[(5S)-2-oxo-1,3-oxazolidin-5-yl]methoxy}-1H-indole-2-carbonyl)amino]-2-hydroxyethyl}benzoic acid |
| 36141 | ONW | 2 | C9 H21 N O3 | InChI=1S/C9H21NO3/c1-8(10 )6-13-9(2)7-12-5-4-11-3/h 8-9H,4-7,10H2,1-3H3/t8-,9 -/m1/s1; JKCPHDAMWZLSSR-RKDXNWHRSA-N |
COCCOC[CH](C)OC[CH](C)N; CC(COC(C)COCCOC )N; COCCOC[C@@H](C)OC[C@@H](C)N; C[C@H]( CO[C@H](C)COCCOC)N |
(2~{R})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-amine; Jeffamine |
| 36142 | ONX ZINC000584905681 |
0 | C40 H79 N O2 | InChI=1S/C40H79NO2/c1-4-6 -8-10-12-14-16-18-20-21-2 3-25-27-29-31-33-35-37-40 (43)41-38(3)39(42)36-34-3 2-30-28-26-24-22-19-17-15 -13-11-9-7-5-2/h34,36,38- 39,42H,4-33,35,37H2,1-3H3 ,(H,41,43)/b36-34+/t38-,3 9+/m1/s1; OIYVZQWNTPVTQS-XWHBQUFFSA-N |
CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C)[C@H](C =CCCCCCCCCCCCCCCC)O; CCCCCCCCCCCCCCCCCCC C(=O)N[CH](C)[CH](O)C=CCCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C)[C@@H]( O)/C=C/CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC CCCC(=O)NC(C)C(C=CCCCCCCCCCCCCCCC)O |
N-[(2R,3S)-3-oxidanylicos-4-en-2-yl]icosanamide |
| 36143 | ONY CHEMBL4640751 |
1 | C22 H22 N4 O3 | InChI=1S/C22H22N4O3/c1-15 -12-20(9-6-18(15)14-23)28 -19-7-4-17(5-8-19)13-22(2 7)26(3)11-10-21-24-16(2)2 9-25-21/h4-9,12H,10-11,13 H2,1-3H3; IRHPSNSMVQKDNH-UHFFFAOYSA-N |
CN(CCc1noc(C)n1)C(=O)Cc2ccc(Oc3ccc(C#N)c (C)c3)cc2; Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(= O)N(C)CCc3nc(on3)C; CN(CCc1noc(n1)C)C(=O )Cc2ccc(cc2)Oc3cc(c(cc3)C#N)C |
2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide |
| 36144 | ONZ | 4 | C10 H9 N O5 | InChI=1S/C10H9NO5/c12-8(1 3)4-11-10(14)6-2-1-3-7-9( 6)16-5-15-7/h1-3H,4-5H2,( H,11,14)(H,12,13); YDSBLSGGADRARS-UHFFFAOYSA-N |
c1cc(c2c(c1)OCO2)C(=O)NCC(=O)O; OC(=O)CN C(=O)c1cccc2OCOc12; O=C(O)CNC(=O)c1cccc2 OCOc12 |
2-(1,3-benzodioxol-4-ylcarbonylamino)ethanoic acid |
| 36145 | OO0 ZINC000001531038 |
3 | C6 H11 N O3 S | InChI=1S/C6H11NO3S/c1-2-3 -11(10)4-5(7)6(8)9/h2,5H, 1,3-4,7H2,(H,8,9)/t5-,11+ /m0/s1; XUHLIQGRKRUKPH-ULHQUTTKSA-N |
N[C@@H](C[S@](=O)CC=C)C(O)=O; N[CH](C[S] (=O)CC=C)C(O)=O; C=CCS(=O)CC(C(=O)O)N |
ALLIIN; 2-azanyl-3-prop-2-enylsulfinyl-propanoic acid |
| 36146 | OO1 | 0 | C8 H9 N O2 | InChI=1S/C8H9NO2/c1-6-2-4 -7(5-3-6)9-8(10)11/h2-5,9 H,1H3,(H,10,11); RHNSSYGTJAAVCR-UHFFFAOYSA-N |
C(O)(=O)Nc1ccc(cc1)C; Cc1ccc(cc1)NC(=O)O ; Cc1ccc(NC(O)=O)cc1 |
(4-methylphenyl)carbamic acid |
| 36147 | OO2 CHEMBL4791637 |
2 | C16 H23 Cl N5 O7 P | InChI=1S/C16H23ClN5O7P/c1 7-16-20-13(19-8-3-1-2-4-8 )10-14(21-16)22(6-18-10)1 5-12(24)11(23)9(29-15)5-2 8-7-30(25,26)27/h6,8-9,11 -12,15,23-24H,1-5,7H2,(H, 19,20,21)(H2,25,26,27)/t9 -,11-,12-,15-/m1/s1; ALDWNWOVOJESRL-SDBHATRESA-N |
c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H] (O3)COCP(=O)(O)O)O)O)Cl)NC4CCCC4; c1nc2c (nc(nc2n1C3C(C(C(O3)COCP(=O)(O)O)O)O)Cl) NC4CCCC4; O[CH]1[CH](O)[CH](O[CH]1COC[P] (O)(O)=O)n2cnc3c(NC4CCCC4)nc(Cl)nc23; O[ C@H]1[C@@H](O)[C@@H](O[C@@H]1COC[P](O)(O )=O)n2cnc3c(NC4CCCC4)nc(Cl)nc23 |
[(2~{R},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-(cyclopentylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxymethylphosphonic acid |
| 36148 | OO4 CHEMBL4646603 |
2 | C32 H41 N3 O8 | InChI=1S/C32H41N3O8/c1-40 -31(38)35-28(22-12-13-22) 29(37)34-25(17-21-10-6-3- 7-11-21)26(36)18-23(16-20 -8-4-2-5-9-20)33-32(39)43 -27-19-42-30-24(27)14-15- 41-30/h2-11,22-28,30,36H, 12-19H2,1H3,(H,33,39)(H,3 4,37)(H,35,38)/t23-,24-,2 5-,26-,27-,28-,30+/m0/s1; UAUIISPUXGSUCV-DMVQEWIISA-N |
COC(=O)N[C@@H](C1CC1)C(=O)N[C@@H](Cc2ccc cc2)[C@H](C[C@H](Cc3ccccc3)NC(=O)O[C@H]4 CO[C@@H]5[C@H]4CCO5)O; COC(=O)N[C@@H](C1 CC1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@ H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OCC[C@ @H]45; COC(=O)NC(C1CC1)C(=O)NC(Cc2ccccc2 )C(CC(Cc3ccccc3)NC(=O)OC4COC5C4CCO5)O; c 1(ccccc1)CC(C(CC(NC(OC2C3C(OC2)OCC3)=O)C c4ccccc4)O)NC(=O)C(C5CC5)NC(OC)=O; COC(= O)N[CH](C1CC1)C(=O)N[CH](Cc2ccccc2)[CH]( O)C[CH](Cc3ccccc3)NC(=O)O[CH]4CO[CH]5OCC [CH]45 |
methyl [(1S)-1-cyclopropyl-2-({(2S,3S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate |
| 36149 | OO5 CHEMBL4745473 |
2 | C16 H23 Cl N5 O7 P | InChI=1S/C16H23ClN5O7P/c1 7-16-20-13(19-8-3-1-2-4-8 )9-5-18-22(14(9)21-16)15- 12(24)11(23)10(29-15)6-28 -7-30(25,26)27/h5,8,10-12 ,15,23-24H,1-4,6-7H2,(H,1 9,20,21)(H2,25,26,27)/t10 -,11-,12-,15-/m1/s1; IVHVIBKVJIZKOC-RTWAVKEYSA-N |
c1c2c(nc(nc2n(n1)C3C(C(C(O3)COCP(=O)(O)O )O)O)Cl)NC4CCCC4; c1c2c(nc(nc2n(n1)[C@H] 3[C@@H]([C@@H]([C@H](O3)COCP(=O)(O)O)O)O )Cl)NC4CCCC4; O[CH]1[CH](O)[CH](O[CH]1CO C[P](O)(O)=O)n2ncc3c(NC4CCCC4)nc(Cl)nc23 ; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COC[P]( O)(O)=O)n2ncc3c(NC4CCCC4)nc(Cl)nc23 |
[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxymethylphosphonic acid |
| 36150 | OO6 | 1 | C20 H17 Cl N2 O2 | InChI=1S/C20H17ClN2O2/c1- 12-11-25-18-7-6-14(21)8-1 6(18)19(12)20(24)23-17-10 -22-9-13-4-2-3-5-15(13)17 /h2-10,12,19H,11H2,1H3,(H ,23,24)/t12-,19-/m1/s1; SGXOKACJPFKOBB-CWTRNNRKSA-N |
C[C@@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c 3cccc4)Cl; Clc1ccc2OCC(C)C(c2c1)C(=O)Nc1 cncc2ccccc21; C[CH]1COc2ccc(Cl)cc2[CH]1C (=O)Nc3cncc4ccccc34; C[C@@H]1COc2ccc(Cl) cc2[C@@H]1C(=O)Nc3cncc4ccccc34; CC1COc2c cc(cc2C1C(=O)Nc3cncc4c3cccc4)Cl |
(3S,4R)-6-chloro-N-(isoquinolin-4-yl)-3-methyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide |
| 36151 | OO7 CHEMBL4861572 |
1 | C24 H22 F3 N5 O3 | InChI=1S/C24H22F3N5O3/c1- 15-21-30-20(17-6-4-3-5-7- 17)22(32(21)11-10-28-15)3 1-23(33)29-13-18-12-16(14 -34-2)8-9-19(18)35-24(25, 26)27/h3-12H,13-14H2,1-2H 3,(H2,29,31,33); KNZNJSNITSGMNY-UHFFFAOYSA-N |
Cc1c2nc(c(n2ccn1)NC(=O)NCc3cc(ccc3OC(F)( F)F)COC)c4ccccc4; C(F)(F)(F)Oc4c(CNC(Nc2 c(c1ccccc1)nc3n2ccnc3C)=O)cc(cc4)COC; CO Cc1ccc(OC(F)(F)F)c(CNC(=O)Nc2n3ccnc(C)c3 nc2c4ccccc4)c1 |
N-{[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl}-N'-(8-methyl-2-phenylimidazo[1,2-a]pyrazin-3-yl)urea |
| 36152 | OO8 | 1 | C15 H16 N O5 P | InChI=1S/C15H16NO5P/c17-1 5(16-10-12-6-2-1-3-7-12)1 1-21-13-8-4-5-9-14(13)22( 18,19)20/h1-9H,10-11H2,(H ,16,17)(H2,18,19,20); LOUYKKOJKVDPIE-UHFFFAOYSA-N |
c1ccc(cc1)CNC(=O)COc2ccccc2P(=O)(O)O; O[ P](O)(=O)c1ccccc1OCC(=O)NCc2ccccc2 |
[2-[2-oxidanylidene-2-[(phenylmethyl)amino]ethoxy]phenyl]phosphonic acid |
| 36153 | OO9 CHEMBL1162310 |
1 | H3 O5 P | InChI=1S/H3O5P/c1-5-6(2,3 )4/h1H,(H2,2,3,4); MPNNOLHYOHFJKL-UHFFFAOYSA-N |
OOP(=O)(O)O; OO[P](O)(O)=O | oxidanyl dihydrogen phosphate |
| 36154 | OOA | 4 | C8 H14 O3 | InChI=1S/C8H14O3/c1-2-3-4 -5-7(9)6-8(10)11/h2-6H2,1 H3,(H,10,11); FWNRRWJFOZIGQZ-UHFFFAOYSA-N |
O=C(O)CC(=O)CCCCC; CCCCCC(=O)CC(=O)O; CC CCCC(=O)CC(O)=O |
3-OXOOCTANOIC ACID |
| 36155 | OOB ZINC000004097115 |
3 | C17 H18 N5 O8 P | InChI=1S/C17H18N5O8P/c18- 14-11-15(20-7-19-14)22(8- 21-11)16-13(24)12(23)10(2 9-16)6-28-31(26,27)30-17( 25)9-4-2-1-3-5-9/h1-5,7-8 ,10,12-13,16,23-24H,6H2,( H,26,27)(H2,18,19,20)/t10 -,12-,13-,16-/m1/s1; PTJTVELTWZMHPG-XNIJJKJLSA-N |
c1ccc(cc1)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([ C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O; c1ccc (cc1)C(=O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3 ncnc4N)O)O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H ](CO[P](O)(=O)OC(=O)c4ccccc4)[C@@H](O)[C @H]3O; C(=O)(OP(=O)(O)OCC1C(O)C(O)C(O1)n 3c2ncnc(c2nc3)N)c4ccccc4; Nc1ncnc2n(cnc1 2)[CH]3O[CH](CO[P](O)(=O)OC(=O)c4ccccc4) [CH](O)[CH]3O |
5'-O-[(R)-(benzoyloxy)(hydroxy)phosphoryl]adenosine |
| 36156 | OOC ZINC000219974503 |
0 | C20 H38 O10 S | InChI=1S/C20H38O10S/c1-2- 3-4-5-6-7-8-31-20-17(27)1 5(25)18(12(10-22)29-20)30 -19-16(26)14(24)13(23)11( 9-21)28-19/h11-27H,2-10H2 ,1H3/t11-,12-,13-,14-,15+ ,16-,17+,18-,19+,20+/m1/s 1; JHBBNAKIOKQRJS-AIIAIXEESA-N |
CCCCCCCCSC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)C O)O)O)O)O)O; CCCCCCCCS[C@H]1[C@H]([C@@H] ([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@@H] ([C@@H]([C@H](O2)CO)O)O)O)O)O; CCCCCCCCS [C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C O)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@ @H]1O; CCCCCCCCS[CH]1O[CH](CO)[CH](O[CH] 2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[C H]1O; S(CCCCCCCC)C2OC(C(OC1OC(CO)C(O)C(O )C1O)C(O)C2O)CO |
octyl 4-O-beta-D-allopyranosyl-1-thio-beta-D-altropyranoside; N-BETA-OCTYL-THIO-MALTOSIDE |
| 36157 | OOD CHEMBL4447685 ZINC000013097356 |
1 | C23 H23 N7 O3 | InChI=1S/C23H23N7O3/c1-23 (2,3)19-13-20(30(26-19)18 -7-5-4-6-8-18)25-21(31)14 -33-22(32)16-9-11-17(12-1 0-16)29-15-24-27-28-29/h4 -13,15H,14H2,1-3H3,(H,25, 31); PRZQRZSCFWKYBL-UHFFFAOYSA-N |
CC(C)(C)c1cc(n(n1)c2ccccc2)NC(=O)COC(=O) c3ccc(cc3)n4cnnn4; C(=O)(OCC(Nc1n(nc(C(C )(C)C)c1)c2ccccc2)=O)c3ccc(cc3)n4cnnn4; CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(cc2)n3cn nn3)n(n1)c4ccccc4 |
2-[(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)amino]-2-oxoethyl 4-(1H-tetrazol-1-yl)benzoate |
| 36158 | OOE | 1 | C20 H22 F2 N10 O11 P2 | InChI=1S/C20H22F2N10O11P2 /c21-8-12-6(40-18(8)31-4- 27-10-14(23)25-3-26-15(10 )31)1-38-45(36,37)43-13-7 (2-39-44(34,35)42-12)41-1 9(9(13)22)32-5-28-11-16(3 2)29-20(24)30-17(11)33/h3 -9,12-13,18-19H,1-2H2,(H, 34,35)(H,36,37)(H2,23,25, 26)(H3,24,29,30,33)/t6-,7 -,8-,9-,12-,13-,18-,19-/m 1/s1; BFQVZDRNJPTWKS-ZVCHIEIFSA-N |
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P ](O)(=O)O[C@H]5[C@@H](F)[C@@H](O[C@@H]5C O[P](O)(=O)O[C@H]4[C@H]3F)n6cnc7c(N)ncnc 67; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H] 4[C@H](O3)COP(=O)(O[C@@H]5[C@@H](COP(=O) (O4)O)O[C@H]([C@@H]5F)n6cnc7c6N=C(NC7=O) N)O)F)N; c1nc(c2c(n1)n(cn2)C3C(C4C(O3)CO P(=O)(OC5C(COP(=O)(O4)O)OC(C5F)n6cnc7c6N =C(NC7=O)N)O)F)N; NC1=Nc2n(cnc2C(=O)N1)[ CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](F)[CH]( O[CH]5CO[P](O)(=O)O[CH]4[CH]3F)n6cnc7c(N )ncnc67 |
2',2'-difluoro-3',3'-cGAMP; 9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{R})-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)- 3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]-2-azan yl-1~{H}-purin-6-one |
| 36159 | OOF CHEMBL1615153 ZINC000064746593 |
2 | C28 H24 Cl F2 N3 O3 | InChI=1S/C28H24ClF2N3O3/c 29-19-10-6-17(7-11-19)26- 33-23-14-21(30)22(31)15-2 4(23)34(26)25(16-4-2-1-3- 5-16)27(35)32-20-12-8-18( 9-13-20)28(36)37/h6-16,25 H,1-5H2,(H,32,35)(H,36,37 )/t25-/m0/s1; OZGKPOZAIWDSQB-VWLOTQADSA-N |
c1cc(ccc1c2nc3cc(c(cc3n2[C@@H](C4CCCCC4) C(=O)Nc5ccc(cc5)C(=O)O)F)F)Cl; OC(=O)c1c cc(NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4 nc3c5ccc(Cl)cc5)cc1; c1cc(ccc1c2nc3cc(c( cc3n2C(C4CCCCC4)C(=O)Nc5ccc(cc5)C(=O)O)F )F)Cl; O=C(O)c1ccc(cc1)NC(=O)C(n3c4cc(F) c(F)cc4nc3c2ccc(Cl)cc2)C5CCCCC5; OC(=O)c 1ccc(NC(=O)[CH](C2CCCCC2)n3c4cc(F)c(F)cc 4nc3c5ccc(Cl)cc5)cc1 |
4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)benzoic acid |
| 36160 | OOG ZINC000001532613 |
18 | C6 H8 O5 | InChI=1S/C6H8O5/c7-4(6(10 )11)2-1-3-5(8)9/h1-3H2,(H ,8,9)(H,10,11); FGSBNBBHOZHUBO-UHFFFAOYSA-N |
C(CC(=O)C(=O)O)CC(=O)O; O=C(C(=O)O)CCCC( =O)O; OC(=O)CCCC(=O)C(O)=O |
2-OXOADIPIC ACID |
| 36161 | OOH CHEMBL4779818 |
1 | C15 H14 O7 | InChI=1S/C15H14O7/c1-2-3- 4-6(16)10-13(20)9-7(17)5- 8(18)12(19)11(9)15(22)14( 10)21/h5,17-19,21H,2-4H2, 1H3; GSEGHWAXDYOZNU-UHFFFAOYSA-N |
CCCCC(=O)C1=C(C(=O)c2c(c(cc(c2O)O)O)C1=O )O; CCCCC(=O)C1=C(O)C(=O)c2c(O)c(O)cc(O) c2C1=O |
3,5,6,8-tetrakis(oxidanyl)-2-pentanoyl-naphthalene-1,4-dione |
| 36162 | OOI CHEMBL1650626 ZINC000000404178 |
2 | C7 H5 F O3 | InChI=1S/C7H5FO3/c8-4-1-2 -5(7(10)11)6(9)3-4/h1-3,9 H,(H,10,11); TTZOLDXHOCCNMF-UHFFFAOYSA-N |
OC(=O)c1ccc(F)cc1O; c1cc(c(cc1F)O)C(=O)O | 4-fluorosalicyclic acid; 4-fluoranyl-2-oxidanyl-benzoic acid; 4-Fluoro-2-hydroxybenzoic Acid |
| 36163 | OOJ CHEMBL4458913 ZINC000041086324 |
1 | C20 H15 F3 N6 O2 S2 | InChI=1S/C20H15F3N6O2S2/c 1-11-5-6-15-24-14(8-16(30 )29(15)9-11)10-32-19-28-2 7-18(33-19)26-17(31)25-13 -4-2-3-12(7-13)20(21,22)2 3/h2-9H,10H2,1H3,(H2,25,2 6,27,31); OQDBRNRNKHKMSL-UHFFFAOYSA-N |
CC1=CN2C(=O)C=C(CSc3sc(NC(=O)Nc4cccc(c4) C(F)(F)F)nn3)N=C2C=C1; C(F)(F)(c4cc(NC(N c3nnc(SCC=2N=C1C=CC(C)=CN1C(=O)C=2)s3)=O )ccc4)F; CC1=CN2C(=NC(=CC2=O)CSc3nnc(s3) NC(=O)Nc4cccc(c4)C(F)(F)F)C=C1 |
N-(5-{[(7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]urea |
| 36164 | OOK CHEMBL1615154 ZINC000043206468 |
2 | C28 H22 Cl F4 N3 O3 | InChI=1S/C28H22ClF4N3O3/c 29-17-8-6-15(7-9-17)26-34 -22-12-18(30)19(31)13-23( 22)36(26)25(14-4-2-1-3-5- 14)27(37)35-24-20(32)10-1 6(28(38)39)11-21(24)33/h6 -14,25H,1-5H2,(H,35,37)(H ,38,39)/t25-/m0/s1; MRVUTCGFXDGVGC-VWLOTQADSA-N |
c1cc(ccc1c2nc3cc(c(cc3n2C(C4CCCCC4)C(=O) Nc5c(cc(cc5F)C(=O)O)F)F)F)Cl; c1cc(ccc1c 2nc3cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)Nc5c( cc(cc5F)C(=O)O)F)F)F)Cl; O=C(O)c1cc(F)c( c(F)c1)NC(=O)C(n3c4cc(F)c(F)cc4nc3c2ccc( Cl)cc2)C5CCCCC5; OC(=O)c1cc(F)c(NC(=O)[C H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl) cc5)c(F)c1; OC(=O)c1cc(F)c(NC(=O)[C@H](C 2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5) c(F)c1 |
4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3,5-difluorobenzoic acid |
| 36165 | OOL | 1 | C7 H9 N3 O2 | InChI=1S/C7H9N3O2/c1-11-6 -3-7(12-2)10-5(4-8)9-6/h3 -4,8H,1-2H3/b8-4+; ZNXPLNWUFWZUFS-XBXARRHUSA-N |
N=Cc1nc(OC)cc(OC)n1; COc1cc(nc(n1)C=N)OC ; [H]/N=C/c1nc(cc(n1)OC)OC; COc1cc(OC)nc (C=N)n1 |
(E)-1-(4,6-dimethoxypyrimidin-2-yl)methanimine |
| 36166 | OOM ZINC000008861311 |
1 | C22 H23 N7 O2 S | InChI=1S/C22H23N7O2S/c1-2 2(2,3)18-13-19(28(25-18)1 5-7-5-4-6-8-15)23-20(31)1 4-32-21-24-26-27-29(21)16 -9-11-17(30)12-10-16/h4-1 3,30H,14H2,1-3H3,(H,23,31 ); MLPOPBODRFYIRV-UHFFFAOYSA-N |
CC(C)(C)c1cc(NC(=O)CSc2nnnn2c3ccc(O)cc3) n(n1)c4ccccc4; CC(C)(C)c1cc(n(n1)c2ccccc 2)NC(=O)CSc3nnnn3c4ccc(cc4)O; CC(C)(C)c1 nn(c(c1)NC(CSc3nnnn3c2ccc(cc2)O)=O)c4ccc cc4 |
N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-2-{[1-(4-hydroxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide |
| 36167 | OOO | 1 | C32 H39 N5 O3 | InChI=1S/C32H39N5O3/c1-4- 39-32(38)28(18-21(2)3)36- 23-12-14-24(15-13-23)37-1 9-27(29-30(33)34-20-35-31 (29)37)22-10-16-26(17-11- 22)40-25-8-6-5-7-9-25/h5- 11,16-17,19-21,23-24,28,3 6H,4,12-15,18H2,1-3H3,(H2 ,33,34,35)/t23-,24+,28-/m 0/s1; YPZOCKHNHHMXDI-JPYHZWLXSA-N |
CCOC(=O)C(CC(C)C)NC1CCC(CC1)n2cc(c3c2ncn c3N)c4ccc(cc4)Oc5ccccc5; CCOC(=O)[C@H](C C(C)C)NC1CCC(CC1)n2cc(c3c2ncnc3N)c4ccc(c c4)Oc5ccccc5; CCOC(=O)[CH](CC(C)C)N[CH]1 CC[CH](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c( N)ncnc25; CCOC(=O)[C@H](CC(C)C)N[C@H]1CC [C@H](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N )ncnc25 |
ethyl (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanoate |
| 36168 | OOP ZINC000098209268 |
4 | C23 H35 N4 O17 P3 | InChI=1S/C23H35N4O17P3/c1 -11(4-5-42-47(40,41)44-46 (37,38)39)14(9-28)23-20(2 4-22(33)25-21(23)32)27(16 -7-13(3)12(2)6-15(16)26-2 3)8-17(29)19(31)18(30)10- 43-45(34,35)36/h6-7,14,17 -19,26,28-31H,1,4-5,8-10H 2,2-3H3,(H,40,41)(H,25,32 ,33)(H2,34,35,36)(H2,37,3 8,39)/t14-,17+,18-,19+,23 -/m1/s1; KSKIGIXASYOSHG-TUUFUFLPSA-N |
Cc1cc2N[C@@]3([C@H](CO)C(=C)CCO[P](O)(=O )O[P](O)(O)=O)C(=O)NC(=O)N=C3N(C[C@H](O) [C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C; Cc 1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3(N2)C(CO)C (=C)CCOP(=O)(O)OP(=O)(O)O)CC(C(C(COP(=O) (O)O)O)O)O; O=P(O)(O)OCC(O)C(O)C(O)CN2C3 =NC(=O)NC(=O)C3(Nc1cc(c(cc12)C)C)C(C(=C) /CCOP(=O)(O)OP(=O)(O)O)CO; Cc1cc2c(cc1C) N(C3=NC(=O)NC(=O)[C@@]3(N2)[C@H](CO)C(=C )CCO[P@](=O)(O)OP(=O)(O)O)C[C@@H]([C@@H] ([C@@H](COP(=O)(O)O)O)O)O; Cc1cc2N[C]3([ CH](CO)C(=C)CCO[P](O)(=O)O[P](O)(O)=O)C( =O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[ P](O)(O)=O)c2cc1C |
1-deoxy-1-[(4aR)-4a-[(2R)-1-hydroxy-5-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3-methylidenepentan-2-yl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol |
| 36169 | OOQ CHEMBL4208669 |
1 | C30 H35 N5 O3 | InChI=1S/C30H35N5O3/c1-19 (2)16-26(30(36)37)34-21-1 0-12-22(13-11-21)35-17-25 (27-28(31)32-18-33-29(27) 35)20-8-14-24(15-9-20)38- 23-6-4-3-5-7-23/h3-9,14-1 5,17-19,21-22,26,34H,10-1 3,16H2,1-2H3,(H,36,37)(H2 ,31,32,33)/t21-,22+,26-/m 0/s1; KUUPATHXUAIQFZ-VRUMLPLGSA-N |
CC(C)CC(C(=O)[O-])[NH2+]C1CCC(CC1)n2cc(c 3c2ncnc3N)c4ccc(cc4)Oc5ccccc5; CC(C)C[C@ @H](C(=O)[O-])[NH2+]C1CCC(CC1)n2cc(c3c2n cnc3N)c4ccc(cc4)Oc5ccccc5; CC(C)C[CH]([N H2+][CH]1CC[CH](CC1)n2cc(c3ccc(Oc4ccccc4 )cc3)c5c(N)ncnc25)C([O-])=O; CC(C)C[C@H] ([NH2+][C@@H]1CC[C@@H](CC1)n2cc(c3ccc(Oc 4ccccc4)cc3)c5c(N)ncnc25)C([O-])=O |
(2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]azaniumyl]-4-methyl-pentanoate |
| 36170 | OOS CHEMBL4065334 |
1 | C30 H36 N6 O2 | InChI=1S/C30H36N6O2/c1-19 (2)16-26(29(32)37)35-21-1 0-12-22(13-11-21)36-17-25 (27-28(31)33-18-34-30(27) 36)20-8-14-24(15-9-20)38- 23-6-4-3-5-7-23/h3-9,14-1 5,17-19,21-22,26,35H,10-1 3,16H2,1-2H3,(H2,32,37)(H 2,31,33,34)/t21-,22-,26-/ m0/s1; HHDXSZQPSZPOBP-MCEYFSPLSA-N |
CC(C)C[C@@H](C(=O)N)NC1CCC(CC1)n2cc(c3c2 ncnc3N)c4ccc(cc4)Oc5ccccc5; CC(C)CC(C(=O )N)NC1CCC(CC1)n2cc(c3c2ncnc3N)c4ccc(cc4) Oc5ccccc5; CC(C)C[C@H](N[C@H]1CC[C@@H](C C1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25 )C(N)=O; CC(C)C[CH](N[CH]1CC[CH](CC1)n2c c(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25)C(N)= O |
(2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanamide |
| 36171 | OOU CHEMBL4085262 |
1 | C31 H38 N6 O2 | InChI=1S/C31H38N6O2/c1-20 (2)17-27(31(38)33-3)36-22 -11-13-23(14-12-22)37-18- 26(28-29(32)34-19-35-30(2 8)37)21-9-15-25(16-10-21) 39-24-7-5-4-6-8-24/h4-10, 15-16,18-20,22-23,27,36H, 11-14,17H2,1-3H3,(H,33,38 )(H2,32,34,35)/t22-,23-,2 7-/m0/s1; QWSTVNCCNITNGB-WCYRKSIYSA-N |
CC(C)CC(C(=O)NC)NC1CCC(CC1)n2cc(c3c2ncnc 3N)c4ccc(cc4)Oc5ccccc5; CC(C)C[C@@H](C(= O)NC)NC1CCC(CC1)n2cc(c3c2ncnc3N)c4ccc(cc 4)Oc5ccccc5; CNC(=O)[C@H](CC(C)C)N[C@H]1 CC[C@@H](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5 c(N)ncnc25; CNC(=O)[CH](CC(C)C)N[CH]1CC[ CH](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)n cnc25 |
(2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},4-dimethyl-pentanamide |
| 36172 | OOV CHEMBL4103186 |
1 | C32 H40 N6 O2 | InChI=1S/C32H40N6O2/c1-21 (2)18-28(32(39)37(3)4)36- 23-12-14-24(15-13-23)38-1 9-27(29-30(33)34-20-35-31 (29)38)22-10-16-26(17-11- 22)40-25-8-6-5-7-9-25/h5- 11,16-17,19-21,23-24,28,3 6H,12-15,18H2,1-4H3,(H2,3 3,34,35)/t23-,24-,28-/m0/ s1; KOBNNQXCSZBAFN-QONNDPFASA-N |
CC(C)CC(C(=O)N(C)C)NC1CCC(CC1)n2cc(c3c2n cnc3N)c4ccc(cc4)Oc5ccccc5; CC(C)C[C@@H]( C(=O)N(C)C)NC1CCC(CC1)n2cc(c3c2ncnc3N)c4 ccc(cc4)Oc5ccccc5; CC(C)C[CH](N[CH]1CC[C H](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)nc nc25)C(=O)N(C)C; CC(C)C[C@H](N[C@H]1CC[C @@H](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N) ncnc25)C(=O)N(C)C |
(2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},~{N},4-trimethyl-pentanamide |
| 36173 | OOW | 6 | C10 H19 N O13 P2 | InChI=1S/C10H19NO13P2/c1- 4(12)11-7-9(22-5(2)13)8(1 4)6(3-21-25(15,16)17)23-1 0(7)24-26(18,19)20/h6-10, 14H,3H2,1-2H3,(H,11,12)(H 2,15,16,17)(H2,18,19,20)/ t6-,7+,8-,9-,10-/m1/s1; WZRFFNAOXAJBLK-JDDHQFAOSA-N |
CC(=O)N[CH]1[CH](O[CH](CO[P](O)(O)=O)[CH ](O)[CH]1OC(C)=O)O[P](O)(O)=O; CC(=O)N[C @@H]1[C@H](O[C@H](CO[P](O)(O)=O)[C@@H](O )[C@@H]1OC(C)=O)O[P](O)(O)=O; CC(=O)NC1C (C(C(OC1OP(=O)(O)O)COP(=O)(O)O)O)OC(=O)C ; CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H ]1OP(=O)(O)O)COP(=O)(O)O)O)OC(=O)C |
{[(2R,3S,4R,5S,6R)-5-acetamido-3-hydroxy-4-(2-oxopropyl)-6-(phosphonooxy)oxan-2-yl]methoxy}phosphonic acid |
| 36174 | OOX CHEMBL656 DB00497 ZINC000000403533 |
6 | C18 H21 N O4 | InChI=1S/C18H21NO4/c1-19- 8-7-17-14-10-3-4-12(22-2) 15(14)23-16(17)11(20)5-6- 18(17,21)13(19)9-10/h3-4, 13,16,21H,5-9H2,1-2H3/t13 -,16+,17+,18-/m1/s1; BRUQQQPBMZOVGD-XFKAJCMBSA-N |
CN1CCC23c4c5ccc(c4OC2C(=O)CCC3(C1C5)O)OC ; CN1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@ ]3([C@H]1C5)O)OC; COc1ccc2C[C@H]3N(C)CC[ C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O; O=C 1CCC2(O)C3Cc4ccc(OC)c5OC1C2(CCN3C)c54; C Oc1ccc2C[CH]3N(C)CC[C]45[CH](Oc1c24)C(=O )CC[C]35O |
14-hydroxy-3-methoxy-17-methyl-5beta-4,5-epoxymorphinan-6-one; Oxycodone |
| 36175 | OOY CHEMBL4793897 ZINC000009642990 |
3 | C27 H29 N3 O4 | InChI=1S/C27H29N3O4/c31-2 7(21-5-4-8-24(19-21)34-23 -6-2-1-3-7-23)28-25-10-9- 22(29-11-15-32-16-12-29)2 0-26(25)30-13-17-33-18-14 -30/h1-10,19-20H,11-18H2, (H,28,31); NPIWJUNMCKXNKZ-UHFFFAOYSA-N |
O=C(Nc1ccc(cc1N2CCOCC2)N3CCOCC3)c4cccc(O c5ccccc5)c4; c2cc(c(N1CCOCC1)cc2N3CCOCC3 )NC(=O)c4cc(ccc4)Oc5ccccc5; c1ccc(cc1)Oc 2cccc(c2)C(=O)Nc3ccc(cc3N4CCOCC4)N5CCOCC 5 |
N-[2,4-bis(morpholin-4-yl)phenyl]-3-phenoxybenzamide |
| 36176 | OOZ | 1 | C42 H67 N O12 | InChI=1S/C42H67NO12/c1-9- 29-17-23(2)16-24(3)18-34( 47)38-36(53-8)20-26(5)42( 51,55-38)39(48)40(49)43-1 5-11-10-12-30(43)41(50)54 -37(27(6)32(45)22-33(29)4 6)25(4)19-28-13-14-31(44) 35(21-28)52-7/h17,19,24,2 6-32,34-38,44-45,47,51H,9 -16,18,20-22H2,1-8H3/b23- 17+,25-19+/t24-,26+,27+,2 8-,29+,30-,31+,32-,34-,35 +,36-,37+,38+,42+/m0/s1; GORPFHTVXJBJQH-XJYRRQLNSA-N |
CC[C@@H]1/C=C(/C[C@@H](C[C@@H]([C@@H]2[C @H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@ H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/ C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O) C)OC)O)C)\C; CCC1C=C(CC(CC(C2C(CC(C(O2)( C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C) C(=CC4CCC(C(C4)OC)O)C)O)C)OC)O)C)C; CC[C H]1C=C(C)C[CH](C)C[CH](O)[CH]2O[C](O)([C H](C)C[CH]2OC)C(=O)C(=O)N3CCCC[CH]3C(=O) O[CH]([CH](C)[CH](O)CC1=O)C(C)=C[CH]4CC[ CH](O)[CH](C4)OC; CC[C@@H]1/C=C(C)/C[C@H ](C)C[C@H](O)[C@H]2O[C@](O)([C@H](C)C[C@ @H]2OC)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H ]([C@H](C)[C@@H](O)CC1=O)C(/C)=C/[C@@H]4 CC[C@@H](O)[C@@H](C4)OC |
(1~{R},9~{S},12~{S},13~{R},14~{S},17~{R},18~{E},21~{S},23~{S},24~{R},25~{S},27~{R})-17-ethyl-25-methoxy-12-[(~{E})-1-[(1~{R},3~{R},4~{R})-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14,23-tris(oxidanyl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone |
| 36177 | OP0 ZINC000263621307 |
16 | C9 H18 N4 O7 S | InChI=1S/C9H18N4O7S/c10-3 -4-19-12-9(15)8-2-1-7(5-1 3(8)6-14)11-20-21(16,17)1 8/h6-8,11H,1-5,10H2,(H,12 ,15)(H,16,17,18)/t7-,8+/m 1/s1; YTAWXXHGLPATIN-SFYZADRCSA-N |
O=CN1C(C(=O)NOCCN)CCC(NOS(=O)(=O)O)C1; C 1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O) NOCCN; C1CC(N(CC1NOS(=O)(=O)O)C=O)C(=O)N OCCN; NCCONC(=O)[CH]1CC[CH](CN1C=O)NO[S] (O)(=O)=O; NCCONC(=O)[C@@H]1CC[C@H](CN1C =O)NO[S](O)(=O)=O |
(2S,5R)-N-(2-aminoethoxy)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide |
| 36178 | OP1 | 4 | C11 H18 N4 O5 | InChI=1S/C11H18N4O5/c12-1 1(13)14-5-1-2-6(9(17)18)1 5-7(10(19)20)3-4-8(15)16/ h6-7H,1-5H2,(H,17,18)(H,1 9,20)(H4,12,13,14)/t6-,7+ /m0/s1; GTRMYGUJZGMZEF-NKWVEPMBSA-N |
NC(=N)NCCC[CH](N1[CH](CCC1=O)C(O)=O)C(O) =O; C1CC(=O)N(C1C(=O)O)C(CCCNC(=N)N)C(=O )O; [H]/N=C(\N)/NCCC[C@@H](C(=O)O)N1[C@H ](CCC1=O)C(=O)O; O=C(O)C(N1C(=O)CCC1C(=O )O)CCCNC(=[N@H])N; NC(=N)NCCC[C@H](N1[C@ H](CCC1=O)C(O)=O)C(O)=O |
1-[(1S)-4-carbamimidamido-1-carboxybutyl]-5-oxo-D-proline; Pyronopaline |
| 36179 | OP2 ZINC000095920522 |
1 | C12 H24 O8 | InChI=1S/C12H24O8/c13-1-2 -16-3-4-17-5-6-18-7-8-19- 9-10-20-11-12(14)15/h13H, 1-11H2,(H,14,15); SXGGZTBEWZFLBZ-UHFFFAOYSA-N |
C(COCCOCCOCCOCCOCC(=O)O)O; OCCOCCOCCOCCO CCOCC(O)=O; O=C(O)COCCOCCOCCOCCOCCO |
2-[2-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanoic acid |
| 36180 | OP3 ZINC000002389934 |
12 | C8 H14 O4 | InChI=1S/C8H14O4/c1-12-8( 11)6-4-2-3-5-7(9)10/h2-6H 2,1H3,(H,9,10); YOLQOHRXBGFZED-UHFFFAOYSA-N |
COC(=O)CCCCCC(=O)O; COC(=O)CCCCCC(O)=O | 7-methoxy-7-oxidanylidene-heptanoic acid |
| 36181 | OP4 CHEMBL5267644 |
2 | C32 H47 F N6 O4 S | InChI=1S/C32H47FN6O4S/c1- 22(2)39(23(3)4)31(40)27-1 6-25(33)8-11-28(27)43-29- 17-34-21-35-30(29)38-19-3 2(20-38)12-14-37(15-13-32 )18-24-6-9-26(10-7-24)36- 44(5,41)42/h8,11,16-17,21 -24,26,36H,6-7,9-10,12-15 ,18-20H2,1-5H3/t24-,26-; ADHHOUXZPBYYSU-YOCNBXQISA-N |
CC(C)N(C(C)C)C(=O)c1cc(ccc1Oc2cncnc2N3CC 4(C3)CCN(CC4)CC5CCC(CC5)NS(=O)(=O)C)F; F c1ccc(c(c1)C(=O)N(C(C)C)C(C)C)Oc5c(N2CC3 (C2)CCN(CC3)CC4CCC(CC4)NS(=O)(C)=O)ncnc5 ; CC(C)N(C(C)C)C(=O)c1cc(F)ccc1Oc2cncnc2 N3CC4(CCN(CC4)C[CH]5CC[CH](CC5)N[S](C)(= O)=O)C3; CC(C)N(C(C)C)C(=O)c1cc(F)ccc1Oc 2cncnc2N3CC4(CCN(CC4)C[C@@H]5CC[C@H](CC5 )N[S](C)(=O)=O)C3 |
5-fluoro-2-({4-[7-({trans-4-[(methylsulfonyl)amino]cyclohexyl}methyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl}oxy)-N,N-di(propan-2-yl)benzamide |
| 36182 | OP5 | 1 | C44 H69 N O13 | InChI=1S/C44H69NO13/c1-24 -16-25(2)18-37(55-8)40-38 (56-9)20-27(4)44(53,58-40 )41(50)42(51)45-15-11-10- 12-32(45)43(52)57-39(26(3 )19-30-13-14-33(47)36(22- 30)54-7)29(6)34(48)23-35( 49)31(17-24)21-28(5)46/h1 7,19,25,27,29-34,36-40,47 -48,53H,10-16,18,20-23H2, 1-9H3/b24-17+,26-19+/t25- ,27+,29+,30-,31-,32-,33+, 34-,36+,37-,38-,39+,40+,4 4+/m0/s1; DHEMNTLAGYUASY-BABZEESQSA-N |
CO[CH]1C[CH](CC[CH]1O)C=C(C)[CH]2OC(=O)[ CH]3CCCCN3C(=O)C(=O)[C]4(O)O[CH]([CH](C[ CH](C)CC(=C[CH](CC(C)=O)C(=O)C[CH](O)[CH ]2C)C)OC)[CH](C[CH]4C)OC; CC1CC(C2C(CC(C (O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O )C(C=C(C1)C)CC(=O)C)O)C)C(=CC4CCC(C(C4)O C)O)C)O)C)OC)OC; C[C@@H]1C[C@@H]([C@@H]2 [C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[ C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@ @H](/C=C(/C1)\C)CC(=O)C)O)C)/C(=C/[C@@H] 4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC; CO [C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]2O C(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@ H]([C@H](C[C@@H](C)C\C(=C\[C@@H](CC(C)=O )C(=O)C[C@H](O)[C@H]2C)C)OC)[C@H](C[C@H] 4C)OC |
(1~{R},9~{S},12~{S},13~{R},14~{S},17~{R},18~{E},21~{S},23~{S},24~{R},25~{S},27~{R})-23,25-dimethoxy-12-[(~{E})-1-[(1~{R},3~{R},4~{R})-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14-bis(oxidanyl)-17-(2-oxidanylidenepropyl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone |
| 36183 | OP6 | 1 | C26 H33 N2 O3 | InChI=1S/C26H33N2O3/c1-27 (2)26-9-8-24-20-23(6-7-25 (24)21-26)5-4-22-10-12-28 (13-11-22)14-15-30-18-19- 31-17-16-29-3/h4-13,20-21 H,14-19H2,1-3H3/q+1; WKTJDXGTTJINPQ-UHFFFAOYSA-N |
CN(C)c1ccc2cc(ccc2c1)/C=C/c3cc[n+](cc3)C COCCOCCOC; COCCOCCOCC[n+]1ccc(/C=C/c2ccc 3cc(ccc3c2)N(C)C)cc1; CN(C)c1ccc2cc(ccc2 c1)C=Cc3cc[n+](cc3)CCOCCOCCOC; COCCOCCOC C[n+]1ccc(C=Cc2ccc3cc(ccc3c2)N(C)C)cc1 |
6-[(~{E})-2-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]-~{N},~{N}-dimethyl-naphthalen-2-amine |
| 36184 | OP7 CHEMBL4648875 |
2 | C34 H45 N3 O8 | InChI=1S/C34H45N3O8/c1-42 -33(40)37-30(24-14-8-9-15 -24)31(39)36-27(19-23-12- 6-3-7-13-23)28(38)20-25(1 8-22-10-4-2-5-11-22)35-34 (41)45-29-21-44-32-26(29) 16-17-43-32/h2-7,10-13,24 -30,32,38H,8-9,14-21H2,1H 3,(H,35,41)(H,36,39)(H,37 ,40)/t25-,26-,27-,28-,29- ,30-,32+/m0/s1; ZRLPHWQOZNLOMW-NNDBWJOKSA-N |
COC(=O)NC(C1CCCC1)C(=O)NC(Cc2ccccc2)C(CC (Cc3ccccc3)NC(=O)OC4COC5C4CCO5)O; COC(=O )N[C@@H](C1CCCC1)C(=O)N[C@@H](Cc2ccccc2) [C@H](C[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C @@H]5[C@H]4CCO5)O; COC(=O)N[CH](C1CCCC1) C(=O)N[CH](Cc2ccccc2)[CH](O)C[CH](Cc3ccc cc3)NC(=O)O[CH]4CO[CH]5OCC[CH]45; c5c(CC (C(CC(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)NC (C(C4CCCC4)NC(OC)=O)=O)cccc5; COC(=O)N[C @@H](C1CCCC1)C(=O)N[C@@H](Cc2ccccc2)[C@@ H](O)C[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@ H]5OCC[C@@H]45 |
methyl [(1S)-1-cyclopentyl-2-({(2S,3S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate |
| 36185 | OP8 | 1 | C43 H69 N O13 | InChI=1S/C43H69NO13/c1-10 -28-32(47)21-31(46)26(5)3 6(24(3)18-27-14-15-30(45) 33(20-27)52-7)55-41(50)29 -13-11-12-16-44(29)40(49) 38(48)43(51)25(4)19-35(54 -9)37(56-43)34(53-8)17-23 (2)22-42(6)39(28)57-42/h1 8,23,25-31,33-37,39,45-46 ,51H,10-17,19-22H2,1-9H3/ b24-18+/t23-,25-,26-,27+, 28+,29+,30-,31+,33-,34+,3 5+,36-,37-,39-,42-,43-/m1 /s1; AENOGGYTSDNCLT-IEPMLCQJSA-N |
CC[CH]1[CH]2O[C]2(C)C[CH](C)C[CH](OC)[CH ]3O[C](O)([CH](C)C[CH]3OC)C(=O)C(=O)N4CC CC[CH]4C(=O)O[CH]([CH](C)[CH](O)CC1=O)C( C)=C[CH]5CC[CH](O)[CH](C5)OC; CCC1C2C(O2 )(CC(CC(C3C(CC(C(O3)(C(=O)C(=O)N4CCCCC4C (=O)OC(C(C(CC1=O)O)C)C(=CC5CCC(C(C5)OC)O )C)O)C)OC)OC)C)C; CC[C@@H]1[C@H]2O[C@]2( C)C[C@H](C)C[C@H](OC)[C@H]3O[C@](O)([C@H ](C)C[C@@H]3OC)C(=O)C(=O)N4CCCC[C@H]4C(= O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(/C)=C /[C@@H]5CC[C@@H](O)[C@@H](C5)OC; CC[C@@H ]1[C@@H]2[C@](O2)(C[C@@H](C[C@@H]([C@@H] 3[C@H](C[C@H]([C@@](O3)(C(=O)C(=O)N4CCCC [C@H]4C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O) C)/C(=C/[C@@H]5CC[C@H]([C@@H](C5)OC)O)/C )O)C)OC)OC)C)C |
(1aR,3R,5S,6R,7S,9R,10R,17aS,20S,21R,22S,25R,25aR)-25-Ethyl-10,22-dihydroxy-20-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-5,7-dimethoxy-1a,3,9,21-tetramethyloctadecahydro-2H-6,10-epoxyoxireno[p]pyrido[2,1-c][1,4]oxazacyclotricosine-11,12,18,24(1aH,14H)-tetrone |
| 36186 | OP9 | 1 | C35 H36 N6 O5 | InChI=1S/C35H36N6O5/c1-21 -12-23(13-27-20-37-40-30( 21)27)15-29-33(43)41(2)7- 9-46-11-10-45-8-3-4-22-14 -28-31(36-19-22)39-34(44) 35(28)17-25-6-5-24(32(42) 38-29)16-26(25)18-35/h3-6 ,12-14,16,19-20,29H,7-11, 15,17-18H2,1-2H3,(H,37,40 )(H,38,42)(H,36,39,44)/b4 -3+/t29-,35+/m1/s1; LJMGRDULDLZQAJ-MYUYIAROSA-N |
CN1CCOCCOCC=Cc2cnc3NC(=O)[C]4(Cc5ccc(cc5 C4)C(=O)N[CH](Cc6cc(C)c7n[nH]cc7c6)C1=O) c3c2; CN1CCOCCOC/C=C/c2cnc3NC(=O)[C@]4(C c5ccc(cc5C4)C(=O)N[C@H](Cc6cc(C)c7n[nH]c c7c6)C1=O)c3c2; Cc1cc(cc2c1n[nH]c2)C[C@@ H]3C(=O)N(CCOCCOC/C=C/c4cc5c(nc4)NC(=O)[ C@]56Cc7ccc(cc7C6)C(=O)N3)C; Cc1cc(cc2c1 n[nH]c2)CC3C(=O)N(CCOCCOCC=Cc4cc5c(nc4)N C(=O)C56Cc7ccc(cc7C6)C(=O)N3)C |
(1~{S},10~{R},20~{E})-12-methyl-10-[(7-methyl-2~{H}-indazol-5-yl)methyl]-15,18-dioxa-9,12,24,26-tetrazapentacyclo[20.5.2.1^{1,4}.1^{3,7}.0^{25,28}]hentriaconta-3(30),4,6,20,22,24,28-heptaene-8,11,27-trione |
| 36187 | OPA CHEMBL138806 DB03102 ZINC000002047294 |
2 | C10 H9 N O6 S | InChI=1S/C10H9NO6S/c12-7( 10(15)16)11-8-6(9(13)14)4 -1-2-17-3-5(4)18-8/h1-3H2 ,(H,11,12)(H,13,14)(H,15, 16); SNNOZMNTPOIDSI-UHFFFAOYSA-N |
OC(=O)C(=O)Nc1sc2COCCc2c1C(O)=O; C1COCc2 c1c(c(s2)NC(=O)C(=O)O)C(=O)O; O=C(O)C(=O )Nc1sc2c(c1C(=O)O)CCOC2 |
2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID |
| 36188 | OPB CHEMBL1235001 ZINC000001606505 |
5 | C19 H20 N2 O3 | InChI=1S/C19H20N2O3/c1-2- 3-9-17-18(23)20(14-7-5-4- 6-8-14)21(19(17)24)15-10- 12-16(22)13-11-15/h4-8,10 -13,17,22H,2-3,9H2,1H3/t1 7-/m0/s1; HFHZKZSRXITVMK-KRWDZBQOSA-N |
CCCCC1C(=O)N(N(C1=O)c2ccc(cc2)O)c3ccccc3 ; CCCC[C@H]1C(=O)N(N(C1=O)c2ccc(cc2)O)c3 ccccc3; CCCC[C@H]1C(=O)N(N(C1=O)c2ccc(O) cc2)c3ccccc3; CCCC[CH]1C(=O)N(N(C1=O)c2c cc(O)cc2)c3ccccc3; O=C2N(c1ccc(O)cc1)N(C (=O)C2CCCC)c3ccccc3 |
4-BUTYL-1-(4-HYDROXYPHENYL)-2-PHENYLPYRAZOLIDINE-3,5-DIONE; OXYPHENBUTAZONE |
| 36189 | OPC ZINC000098209269 |
0 | C45 H87 N O8 P | InChI=1S/C45H86NO8P/c1-7- 9-11-13-15-17-19-21-23-25 -27-29-31-33-35-37-43(47) 51-41-45(3,42-53-55(49,50 )52-40-39-46(4,5)6)54-44( 48)38-36-34-32-30-28-26-2 4-22-20-18-16-14-12-10-8- 2/h23-26H,7-22,27-42H2,1- 6H3/p+1/b25-23-,26-24+/t4 5-/m1/s1; CTQFGTDUPDRLRZ-CNMUNUSJSA-O |
CCCCCCCCCC=CCCCCCCC(=O)OCC(C)(COP(=O)(O) OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCCCCCCCCC; CCCCCCCCC\C=C/CCCCCCC(=O)OC[C@](C)(CO[P @@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C= C\CCCCCCCCC; CCCCCCCCCC=CCCCCCCC(=O)OC[C ](C)(CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CC CCCCC=CCCCCCCCCC; O=C(OC(COP(=O)(OCC[N+] (C)(C)C)O)(C)COC(=O)CCCCCC\C=C/CCCCCCCCC )CCCCCC/C=C/CCCCCCCCC; CCCCCCCCC\C=C/CCC CCCC(=O)OC[C@](C)(CO[P@](O)(=O)OCC[N+](C )(C)C)OC(=O)CCCCCC/C=C/CCCCCCCCC |
(7R,17E)-4-HYDROXY-N,N,N,7-TETRAMETHYL-7-[(8E)-OCTADEC-8-ENOYLOXY]-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-17-EN-1-AMINIUM 4-OXIDE; DIOLEOYL-PHOSPHATIDYLCHOLINE |
| 36190 | OPD | 2 | C18 H28 O3 | InChI=1S/C18H28O3/c1-2-3- 7-11-16-15(13-14-17(16)19 )10-8-5-4-6-9-12-18(20)21 /h3,7,13-16H,2,4-6,8-12H2 ,1H3,(H,20,21)/t15-,16-/m 1/s1; PMTMAFAPLCGXGK-HZPDHXFCSA-N |
CCC=CC[CH]1[CH](CCCCCCCC(O)=O)C=CC1=O; C CC=CC[C@@H]1[C@@H](C=CC1=O)CCCCCCCC(=O)O ; CCC=CCC1C(C=CC1=O)CCCCCCCC(=O)O; O=C1C =CC(CCCCCCCC(=O)O)C1C/C=C/CC; CCC=CC[C@@ H]1[C@H](CCCCCCCC(O)=O)C=CC1=O |
9R,13R-12-OXOPHYTODIENOIC ACID; 9R,13R-OPDA |
| 36191 | OPE CHEMBL146972 DB01738 ZINC000003870166 |
71 | C2 H8 N O4 P | InChI=1S/C2H8NO4P/c3-1-2- 7-8(4,5)6/h1-3H2,(H2,4,5, 6); SUHOOTKUPISOBE-UHFFFAOYSA-N |
C(COP(=O)(O)O)N; O=P(O)(O)OCCN; NCCO[P]( O)(O)=O |
PHOSPHORIC ACID MONO-(2-AMINO-ETHYL) ESTER; COLAMINE PHOSPHORIC ACID |
| 36192 | OPF | 2 | C21 H30 N2 O4 | InChI=1S/C21H30N2O4/c1-2- 3-4-8-13-19(24)23-14-9-12 -18(23)20(25)22-17(21(26) 27)15-16-10-6-5-7-11-16/h 5-7,10-11,17-18H,2-4,8-9, 12-15H2,1H3,(H,22,25)(H,2 6,27)/t17-,18-/m0/s1; KCUINPWAPBBNCA-ROUUACIJSA-N |
CCCCCCC(=O)N1CCCC1C(=O)NC(Cc2ccccc2)C(=O )O; CCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C c2ccccc2)C(=O)O; CCCCCCC(=O)N1CCC[CH]1C( =O)N[CH](Cc2ccccc2)C(O)=O; CCCCCCC(=O)N1 CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(O)=O |
(2S)-2-[[(2S)-1-heptanoylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid; N-enanthoyl-L-prolyl-L-phenylalanine |
| 36193 | OPG DB02394 ZINC000033821452 |
1 | C7 H12 O5 | InChI=1S/C7H12O5/c8-2-7-4 (12-7)1-3(9)5(10)6(7)11/h 3-6,8-11H,1-2H2/t3-,4+,5+ ,6-,7+/m0/s1; BDIDRHMZXLEMIZ-CXNFULCWSA-N |
OCC12OC2CC(O)C(O)C1O; C1[C@@H]([C@H]([C@ @H]([C@]2([C@@H]1O2)CO)O)O)O; C1C(C(C(C2 (C1O2)CO)O)O)O; OC[C@@]12O[C@@H]1C[C@H]( O)[C@@H](O)[C@@H]2O; OC[C]12O[CH]1C[CH]( O)[CH](O)[CH]2O |
OXIRANPSEUDOGLUCOSE |
| 36194 | OPH | 0 | C10 H12 O3 | InChI=1S/C10H12O3/c1-13-1 0(12)9(11)7-8-5-3-2-4-6-8 /h2-6,9,11H,7H2,1H3/t9-/m 0/s1; NMPPJJIBQQCOOI-VIFPVBQESA-N |
COC(=O)[CH](O)Cc1ccccc1; COC(=O)[C@H](Cc 1ccccc1)O; O=C(OC)C(O)Cc1ccccc1; COC(=O) C(Cc1ccccc1)O; COC(=O)[C@@H](O)Cc1ccccc1 |
2-HYDROXY-3-PHENYL-PROPIONIC ACID METHYL ESTER |
| 36195 | OPI DB08328 ZINC000053683082 |
2 | C16 H30 N2 O6 | InChI=1S/C16H30N2O6/c1-15 (2,3)14(23)24-10-16(4,5)1 2(21)13(22)18-7-6-11(20)1 7-8-9-19/h12,19,21H,6-10H 2,1-5H3,(H,17,20)(H,18,22 )/t12-/m0/s1; BUEKNBNKVUKNIB-LBPRGKRZSA-N |
CC(C)(C)C(=O)OCC(C)(C)[CH](O)C(=O)NCCC(= O)NCCO; CC(C)(C)C(=O)OCC(C)(C)[C@@H](O)C (=O)NCCC(=O)NCCO; CC(C)(C)C(=O)OCC(C)(C) [C@H](C(=O)NCCC(=O)NCCO)O; CC(C)(C)C(=O) OCC(C)(C)C(C(=O)NCCC(=O)NCCO)O; O=C(NCCC (=O)NCCO)C(O)C(COC(=O)C(C)(C)C)(C)C |
PANTOTHENYL-AMINOETHANOL-11-PIVALIC ACID |
| 36196 | OPJ CHEMBL4646600 |
2 | C33 H43 N3 O8 | InChI=1S/C33H43N3O8/c1-41 -32(40)36-33(15-8-9-16-33 )30(38)35-26(19-23-12-6-3 -7-13-23)27(37)20-24(18-2 2-10-4-2-5-11-22)34-31(39 )44-28-21-43-29-25(28)14- 17-42-29/h2-7,10-13,24-29 ,37H,8-9,14-21H2,1H3,(H,3 4,39)(H,35,38)(H,36,40)/t 24-,25-,26-,27-,28-,29+/m 0/s1; YTBBVCQPJXFQBH-VEIVPZTASA-N |
COC(=O)NC1(CCCC1)C(=O)N[C@@H](Cc2ccccc2) [C@@H](O)C[C@H](Cc3ccccc3)NC(=O)O[C@H]4C O[C@H]5OCC[C@@H]45; COC(=O)NC1(CCCC1)C(= O)N[CH](Cc2ccccc2)[CH](O)C[CH](Cc3ccccc3 )NC(=O)O[CH]4CO[CH]5OCC[CH]45; c1(ccccc1 )CC(C(CC(NC(OC2C3C(OC2)OCC3)=O)Cc4ccccc4 )O)NC(=O)C5(CCCC5)NC(=O)OC; COC(=O)NC1(C CCC1)C(=O)NC(Cc2ccccc2)C(CC(Cc3ccccc3)NC (=O)OC4COC5C4CCO5)O; COC(=O)NC1(CCCC1)C( =O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](Cc3ccc cc3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O |
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-({1-[(methoxycarbonyl)amino]cyclopentane-1-carbonyl}amino)-1,6-diphenylhexan-2-yl]carbamate |
| 36197 | OPK | 1 | C19 H28 N4 O7 | InChI=1S/C19H28N4O7/c1-12 (2)16(18(25)26)22-17(24)1 5(20)5-3-4-10-21-19(27)30 -11-13-6-8-14(9-7-13)23(2 8)29/h6-9,12,15-16H,3-5,1 0-11,20H2,1-2H3,(H,21,27) (H,22,24)(H,25,26)/t15-,1 6-/m0/s1; TZRRFQDYTMZNQR-HOTGVXAUSA-N |
CC(C)[C@H](NC(=O)[C@@H](N)CCCCNC(=O)OCc1 ccc(cc1)[N+]([O-])=O)C(O)=O; CC(C)[CH](N C(=O)[CH](N)CCCCNC(=O)OCc1ccc(cc1)[N+]([ O-])=O)C(O)=O; CC(C)C(C(=O)O)NC(=O)C(CCC CNC(=O)OCc1ccc(cc1)[N+](=O)[O-])N; CC(C) [C@@H](C(=O)O)NC(=O)[C@H](CCCCNC(=O)OCc1 ccc(cc1)[N+](=O)[O-])N |
(2~{S})-2-[[(2~{S})-2-azanyl-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoyl]amino]-3-methyl-butanoic acid |
| 36198 | OPL ZINC000098209270 |
2 | C5 H10 O4 | InChI=1S/C5H10O4/c1-3(5(8 )9)4(7)2-6/h2-5,7-9H,1H3/ t3-,4+/m1/s1; NTSABUYTFOFFJR-DMTCNVIQSA-N |
CC(C(C=O)O)C(O)O; C[C@@H](C(O)O)[C@@H](O )C=O; O=CC(O)C(C)C(O)O; C[C@H]([C@H](C=O )O)C(O)O; C[CH](C(O)O)[CH](O)C=O |
(2R,3R)-2,4,4-trihydroxy-3-methylbutanal |
| 36199 | OPM DB02695 ZINC000005973254 |
1 | C11 H22 O6 | InChI=1S/C11H22O6/c1-2-3- 4-5-16-11-10(15)9(14)8(13 )7(6-12)17-11/h7-15H,2-6H 2,1H3/t7-,8-,9+,10+,11+/m 1/s1; RYIWDDCNJPSPRA-UVOCVTCTSA-N |
O(CCCCC)C1OC(C(O)C(O)C1O)CO; CCCCCO[C@H] 1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O; CC CCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O; CCCCCOC1C(C(C(C(O1)CO)O)O)O; CCCCCO[C@@H ]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
pentyl alpha-D-mannopyranoside; O1-PENTYL-MANNOSE; pentyl alpha-D-mannoside; pentyl D-mannoside; pentyl mannoside |
| 36200 | OPN | 0 | C14 H17 N4 O4 | InChI=1S/C14H16N4O4/c15-3 -5-18(8-12(20)21)11(19)7- 10-6-9-2-1-4-16-13(9)17-1 4(10)22/h1-2,4,6H,3,5,7-8 ,15H2,(H,20,21)(H,16,17,2 2)/p+1; GHLDQLGYESXNRF-UHFFFAOYSA-O |
[NH3+]CCN(CC(O)=O)C(=O)CC1=Cc2cccnc2NC1= O; c1cc2c(nc1)NC(=O)C(=C2)CC(=O)N(CC[NH3 +])CC(=O)O; O=C(O)CN(C(=O)CC2=Cc1c(nccc1 )NC2=O)CC[NH3+] |
{(2-AMINO-ETHYL)-[2-(2-OXO-1,2-DIHYDRO-[1,8]NAPHTHYRIDIN-3-YL)-ACETYL]-AMINO}-ACETIC ACID |