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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 29601 | MN6 | 0 | H12 Mn O6 | InChI=1/Mn.6H2O/h;6*1H2/r H12MnO6/c2-1(3,4,5,6)7/h2 -7H2; XTZPUBVKWDTXKX-WAKDRLBOAX |
[OH2][Mn]([OH2])([OH2])([OH2])([OH2])[OH 2]; O|[Mn](|O)(|O)(|O)(|O)|O |
MANGANESE ION, 6 WATERS COORDINATED |
| 29602 | MN7 CHEMBL1234386 ZINC000010474887 |
0 | C12 H17 N O2 | InChI=1S/C12H17NO2/c1-9(2 )7-13-8-10-3-5-11(6-4-10) 12(14)15/h3-6,9,13H,7-8H2 ,1-2H3,(H,14,15); UHUHLFVTIXJYPG-UHFFFAOYSA-N |
CC(C)CNCc1ccc(cc1)C(=O)O; O=C(O)c1ccc(cc 1)CNCC(C)C; CC(C)CNCc1ccc(cc1)C(O)=O |
1-CARBOXY-4-ISOBUTYLAMINOMETHYLBENZENE |
| 29603 | MN8 DB08192 ZINC000033757789 |
0 | C16 H18 N2 O2 S | InChI=1S/C16H18N2O2S/c1-9 (2)14-13(16(19)20)18-15(2 1-14)12-7-10-5-3-4-6-11(1 0)8-17-12/h3-6,9,12,17H,7 -8H2,1-2H3,(H,19,20)/t12- /m0/s1; HCUGCUQZFBURHR-LBPRGKRZSA-N |
CC(C)c1c(nc(s1)[C@@H]2Cc3ccccc3CN2)C(=O) O; O=C(O)c1nc(sc1C(C)C)C3NCc2ccccc2C3; C C(C)c1c(nc(s1)C2Cc3ccccc3CN2)C(=O)O; CC( C)c1sc(nc1C(O)=O)[CH]2Cc3ccccc3CN2; CC(C )c1sc(nc1C(O)=O)[C@@H]2Cc3ccccc3CN2 |
2-(4-CARCOXY-5-ISOPROPYLTHIAZOLYL)BENZOPIPERIDINE |
| 29604 | MN9 DB12536 ZINC000002020190 |
4 | C8 H15 N O6 | InChI=1S/C8H15NO6/c1-4(12 )9-5(2-10)7(14)8(15)6(13) 3-11/h2,5-8,11,13-15H,3H2 ,1H3,(H,9,12)/t5-,6-,7-,8 -/m1/s1; MBLBDJOUHNCFQT-WCTZXXKLSA-N |
CC(=O)NC(C=O)C(C(C(CO)O)O)O; CC(=O)N[CH] (C=O)[CH](O)[CH](O)[CH](O)CO; O=CC(NC(=O )C)C(O)C(O)C(O)CO; CC(=O)N[C@H](C=O)[C@H ]([C@@H]([C@@H](CO)O)O)O; CC(=O)N[C@H](C =O)[C@@H](O)[C@H](O)[C@H](O)CO |
2-(ACETYLAMINO)-2-DEOXY-D-MANNOSE |
| 29605 | MNA CHEMBL1213636 ZINC000005884114 |
32 | C12 H21 N O9 | InChI=1S/C12H21NO9/c1-5(1 5)13-8-6(16)3-12(21-2,11( 19)20)22-10(8)9(18)7(17)4 -14/h6-10,14,16-18H,3-4H2 ,1-2H3,(H,13,15)(H,19,20) /t6-,7+,8+,9+,10+,12+/m0/ s1; NJRVVFURCKKXOD-MIDKXNQYSA-N |
CO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH] (O)[CH](O)CO)C(O)=O; CC(=O)N[C@@H]1[C@H] (C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(= O)O)OC)O; CO[C@@]1(C[C@H](O)[C@@H](NC(C) =O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O; O=C(O)C1(OC)OC(C(O)C(O)CO)C(NC(=O)C)C(O) C1; CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O) OC)O |
2-O-methyl-5-N-acetyl-alpha-D-neuraminic acid; 2-O-METHYL-5-N-ACETYL-ALPHA-D- NEURAMINIC ACID |
| 29606 | MNB DB02763 ZINC000002046780 |
14 | C7 H5 N O4 S | InChI=1S/C7H5NO4S/c9-7(10 )5-3-4(13)1-2-6(5)8(11)12 /h1-3,13H,(H,9,10); GANZODCWZFAEGN-UHFFFAOYSA-N |
O=[N+]([O-])c1c(cc(S)cc1)C(=O)O; OC(=O)c 1cc(S)ccc1[N+]([O-])=O; c1cc(c(cc1S)C(=O )O)[N+](=O)[O-] |
5-MERCAPTO-2-NITRO-BENZOIC ACID |
| 29607 | MNC DB04337 |
4 | C2 H3 N | InChI=1S/C2H3N/c1-3-2/h1H 3; ZRKSVHFXTRFQFL-UHFFFAOYSA-N |
isocyanide; C[N+]#[C-] | METHYL ISOCYANIDE |
| 29608 | MND ZINC000001573266 |
0 | C5 H10 N2 O3 | InChI=1S/C5H10N2O3/c1-7-4 (8)2-3(6)5(9)10/h3H,2,6H2 ,1H3,(H,7,8)(H,9,10)/t3-/ m1/s1; CFRMVEKWKKDNAH-GSVOUGTGSA-N |
CNC(=O)C[C@H](C(=O)O)N; CNC(=O)CC(C(=O)O )N; CNC(=O)C[C@@H](N)C(O)=O; O=C(NC)CC(N )C(=O)O; CNC(=O)C[CH](N)C(O)=O |
N-methyl-D-asparagine |
| 29609 | MNG CHEMBL1234391 ZINC000004216845 |
0 | C28 H31 N O10 | InChI=1S/C28H31NO10/c1-27 (36)8-10-6-11-16(21(32)15 (10)14(9-27)37-5)22(33)17 -13(30)7-12-24(18(17)20(1 1)31)38-26-23(34)19(29(3) 4)25(35)28(12,2)39-26/h6- 7,14,19,23,25-26,30,32,34 -36H,8-9H2,1-5H3/t14-,19+ ,23+,25-,26-,27-,28-/m1/s 1; LWYJUZBXGAFFLP-OCNCTQISSA-N |
CO[CH]1C[C](C)(O)Cc2cc3C(=O)c4c5O[CH]6O[ C](C)([CH](O)[CH]([CH]6O)N(C)C)c5cc(O)c4 C(=O)c3c(O)c12; CO[C@@H]1C[C@](C)(O)Cc2c c3C(=O)c4c5O[C@@H]6O[C@@](C)([C@H](O)[C@ H]([C@@H]6O)N(C)C)c5cc(O)c4C(=O)c3c(O)c1 2; O=C4c3c(O)cc1c(OC2OC1(C(O)C(N(C)C)C2O )C)c3C(=O)c5cc6c(c(O)c45)C(OC)CC(O)(C)C6 ; CC1(Cc2cc3c(c(c2C(C1)OC)O)C(=O)c4c(cc5 c(c4C3=O)OC6C(C(C(C5(O6)C)O)N(C)C)O)O)O; C[C@]1(Cc2cc3c(c(c2[C@@H](C1)OC)O)C(=O) c4c(cc5c(c4C3=O)O[C@H]6[C@H]([C@@H]([C@H ]([C@@]5(O6)C)O)N(C)C)O)O)O |
MENOGARIL |
| 29610 | MNH | 28 | C34 H32 Mn N4 O4 | InChI=1S/C34H34N4O4.Mn/c1 -7-21-17(3)25-13-26-19(5) 23(9-11-33(39)40)31(37-26 )16-32-24(10-12-34(41)42) 20(6)28(38-32)15-30-22(8- 2)18(4)27(36-30)14-29(21) 35-25;/h7-8,13-16H,1-2,9- 12H2,3-6H3,(H4,35,36,37,3 8,39,40,41,42);/q;+6/p-2/ b25-13-,26-13-,27-14-,28- 15-,29-14-,30-15-,31-16-, 32-16-;; UIBYYPDLEONCGQ-RGGAHWMASA-L |
Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mn@+2]47n2c(c 1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C =C)C)C(=C3C)C=C; CC1=C(CCC(O)=O)C2=CC3=[ N@+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N@+]7[Mn@@ ++]46[N@]2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O )=O)C; O=C(O)CCC=1c4[n+]3C(C=1C)=Cc8c(c( c7cc2C(=C(C6=[n+]2[Mn+2]3(n5c(c4)C(=C(C5 =C6)C)CCC(=O)O)n78)C)/C=C)C)/C=C; CC1=C( CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C7C(=C( C)C8=[N+]7[Mn++]46[N]2C1=C8)C=C)c(C)c5C= C)C(=C3CCC(O)=O)C; Cc1c2cc3[n+]4c(cc5c(c (c6n5[Mn+2]47n2c(c1CCC(=O)O)cc8[n+]7c(c6 )C(=C8CCC(=O)O)C)C=C)C)C(=C3C)C=C |
MANGANESE PROTOPORPHYRIN IX |
| 29611 | MNI ZINC000016052336 |
2 | C15 H23 N3 O4 | InChI=1S/C15H23N3O4/c1-18 (2)10-5-3-9(4-6-10)15(22) 16-7-11-13(20)14(21)12(8- 19)17-11/h3-6,11-14,17,19 -21H,7-8H2,1-2H3,(H,16,22 )/t11-,12-,13-,14-/m1/s1; OULLPOCYJLHTGG-AAVRWANBSA-N |
O=C(c1ccc(N(C)C)cc1)NCC2NC(CO)C(O)C2O; C N(C)c1ccc(cc1)C(=O)NC[C@@H]2[C@H]([C@@H] ([C@H](N2)CO)O)O; CN(C)c1ccc(cc1)C(=O)NC [CH]2N[CH](CO)[CH](O)[CH]2O; CN(C)c1ccc( cc1)C(=O)NC[C@H]2N[C@H](CO)[C@@H](O)[C@@ H]2O; CN(C)c1ccc(cc1)C(=O)NCC2C(C(C(N2)C O)O)O |
N-{[(2R,3R,4R,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)PYRROLIDIN-2-YL]METHYL}-4-(DIMETHYLAMINO)BENZAMIDE; 1-(4-DIMETHYLAMINO)BENZOYLAMINO-1,2,5-TRIDEOXY-2,5-IMINO-D-MANNITOL |
| 29612 | MNJ CHEMBL4460509 |
1 | C19 H15 F N2 O3 S | InChI=1S/C19H15FN2O3S/c20 -18-12-11-15(14-7-3-1-4-8 -14)13-17(18)19(23)21-22- 26(24,25)16-9-5-2-6-10-16 /h1-13,22H,(H,21,23); MRSZFKKARPPDOC-UHFFFAOYSA-N |
c1ccc(cc1)c2ccc(c(c2)C(=O)NNS(=O)(=O)c3c cccc3)F; c1c(cccc1)c2ccc(F)c(c2)C(NNS(=O )(c3ccccc3)=O)=O; Fc1ccc(cc1C(=O)NN[S](= O)(=O)c2ccccc2)c3ccccc3 |
4-fluoro-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide |
| 29613 | MNK CHEMBL1802031 ZINC000014586295 |
1 | C15 H18 O3 | InChI=1S/C15H18O3/c1-8(2) 10-4-5-11-12(7-10)9(3)6-1 3(16)15(18)14(11)17/h6,10 H,1,4-5,7H2,2-3H3,(H2,16, 17,18)/t10-/m0/s1; XZCVMNQLRNHDOD-JTQLQIEISA-N |
CC(=C)[C@H]1CCC2=C(O)C(=O)C(=CC(=C2C1)C) O; CC1=C2CC(CCC2=C(C(=O)C(=C1)O)O)C(=C)C ; O=C1C(O)=CC(=C2C(=C1O)CCC(C(=C)\C)C2)C ; CC1=C2C[C@H](CCC2=C(C(=O)C(=C1)O)O)C(= C)C; CC(=C)[CH]1CCC2=C(O)C(=O)C(=CC(=C2C 1)C)O |
(2S)-5,7-dihydroxy-9-methyl-2-(prop-1-en-2-yl)-1,2,3,4-tetrahydro-6H-benzo[7]annulen-6-one |
| 29614 | MNL ZINC000033757791 |
0 | C8 H17 N O2 | InChI=1S/C8H17NO2/c1-4-6( 2)5-7(9-3)8(10)11/h6-7,9H ,4-5H2,1-3H3,(H,10,11)/t6 -,7+/m1/s1; HXZZBGVEKXBEDD-RQJHMYQMSA-N |
CC[CH](C)C[CH](NC)C(O)=O; CC[C@@H](C)C[C @@H](C(=O)O)NC; O=C(O)C(NC)CC(CC)C; CCC( C)CC(C(=O)O)NC; CC[C@@H](C)C[C@H](NC)C(O )=O |
4,N-DIMETHYLNORLEUCINE |
| 29615 | MNM | 11 | C6 H13 N O4 | InChI=1S/C6H13NO4/c8-2-3- 1-7-6(11)5(10)4(3)9/h3-11 H,1-2H2/t3-,4-,5+,6+/m1/s 1; BHOYFRIRWXBNHP-ZXXMMSQZSA-N |
C1C(C(C(C(N1)O)O)O)CO; OC[CH]1CN[CH](O)[ CH](O)[CH]1O; OC[C@H]1CN[C@@H](O)[C@@H]( O)[C@@H]1O; C1[C@@H]([C@H]([C@@H]([C@@H] (N1)O)O)O)CO; OC1C(CNC(O)C1O)CO |
(2S,3S,4R,5R)-2,3,4-TRIHYDROXY-5-HYDROXYMETHYL-PIPERIDINE |
| 29616 | MNN DB04737 ZINC000008100869 |
4 | C8 H7 N O | InChI=1S/C8H7NO/c9-6-8(10 )7-4-2-1-3-5-7/h1-5,8,10H /t8-/m1/s1; NNICRUQPODTGRU-MRVPVSSYSA-N |
O[C@H](C#N)c1ccccc1; c1ccc(cc1)[C@@H](C# N)O; O[CH](C#N)c1ccccc1; c1ccc(cc1)C(C#N )O; N#CC(O)c1ccccc1 |
(S)-MANDELIC ACID NITRILE; (S)-HYDROXY(PHENYL)ACETONITRILE |
| 29617 | MNO ZINC000003870388 |
2 | C26 H32 N4 O7 S | InChI=1S/C26H32N4O7S/c1-1 6(2)23(28-24(33)19-11-10- 17-7-4-5-8-18(17)13-19)26 (35)30-12-6-9-21(30)25(34 )27-20(15-31)14-22(32)29- 38(3,36)37/h4-5,7-8,10-11 ,13,15-16,20-21,23H,6,9,1 2,14H2,1-3H3,(H,27,34)(H, 28,33)(H,29,32)/t20-,21-, 23-/m0/s1; IGFYXXJBAZZOHF-FUDKSRODSA-N |
CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H] (CC(=O)NS(=O)(=O)C)C=O)NC(=O)c2ccc3ccccc 3c2; O=C(NC(C=O)CC(=O)NS(=O)(=O)C)C3N(C( =O)C(NC(=O)c2cc1ccccc1cc2)C(C)C)CCC3; CC (C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N3CCC [C@H]3C(=O)N[C@@H](CC(=O)N[S](C)(=O)=O)C =O; CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)NS( =O)(=O)C)C=O)NC(=O)c2ccc3ccccc3c2; CC(C) [CH](NC(=O)c1ccc2ccccc2c1)C(=O)N3CCC[CH] 3C(=O)N[CH](CC(=O)N[S](C)(=O)=O)C=O |
(3S)-N-METHANESULFONYL-3-({1-[N-(2-NAPHTOYL)-L-VALYL]-L-PROLYL}AMINO)-4-OXOBUTANAMIDE |
| 29618 | MNP CHEMBL139020 DB08193 ZINC000000156946 |
9 | C8 H7 N O4 | InChI=1S/C8H7NO4/c10-8(11 )5-6-2-1-3-7(4-6)9(12)13/ h1-4H,5H2,(H,10,11); WUKHOVCMWXMOOA-UHFFFAOYSA-N |
O=C(O)Cc1cccc(c1)[N+]([O-])=O; c1cc(cc(c 1)[N+](=O)[O-])CC(=O)O; OC(=O)Cc1cccc(c1 )[N+]([O-])=O |
2-(3-NITROPHENYL)ACETIC ACID |
| 29619 | MNQ | 1 | C8 H11 Be F3 N2 O9 P2 | InChI=1S/C8H12N2O9P2.Be.3 FH/c11-10(12)8-3-1-2-7(6- 8)9-4-5-18-21(16,17)19-20 (13,14)15;;;;/h1-3,6,9H,4 -5H2,(H,16,17)(H2,13,14,1 5);;3*1H/q;+3;;;/p-4; GWWRJMNHAMNOKB-UHFFFAOYSA-J |
[Be-](O[P@@](=O)(O)O[P@](=O)(O)OCCNc1ccc c(c1)[N+](=O)[O-])(F)(F)F; O[P](=O)(OCCN c1cccc(c1)[N+]([O-])=O)O[P](O)(=O)O[Be-] (F)(F)F; [Be-](OP(=O)(O)OP(=O)(O)OCCNc1c ccc(c1)[N+](=O)[O-])(F)(F)F; O[P@](=O)(O CCNc1cccc(c1)[N+]([O-])=O)O[P@@](O)(=O)O [Be-](F)(F)F |
M-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE |
| 29620 | MNR | 24 | C34 H32 Mn N4 O4 | InChI=1S/C34H34N4O4.Mn/c1 -7-21-17(3)25-13-26-19(5) 23(9-11-33(39)40)31(37-26 )16-32-24(10-12-34(41)42) 20(6)28(38-32)15-30-22(8- 2)18(4)27(36-30)14-29(21) 35-25;/h7-8,13-16H,1-2,9- 12H2,3-6H3,(H4,35,36,37,3 8,39,40,41,42);/q;+7/p-2/ b25-13-,26-13-,27-14-,28- 15-,29-14-,30-15-,31-16-, 32-16-;; UAPHVASSHGRKEN-RGGAHWMASA-L |
CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C 7C(=C(C=C)C8=[N+]7[Mn+3]46[N]2C1=C8)C)c( C=C)c5C)C(=C3CCC(O)=O)C; Cc1c2cc3[n+]4c( cc5c(c(c6n5[Mn@+3]47n2c(c1CCC(=O)O)cc8[n +]7c(c6)C(=C8CCC(=O)O)C)C)C=C)C(=C3C=C)C ; Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mn+3]47n2c( c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C) C)C=C)C(=C3C=C)C; CC1=C(CCC(O)=O)C2=CC3= [N@@+]4C(=Cc5n6c(C=C7C(=C(C=C)C8=[N@@+]7 [Mn+3]46[N@@]2C1=C8)C)c(C=C)c5C)C(=C3CCC (O)=O)C; O=C(O)CCC5=C(c4cc3C(/C=C)=C(C2= Cc8c(c(c7cc1C(=C(C6=[n+]1[Mn+3]([n+]23)( n4C5=C6)n78)CCC(=O)O)C)C)/C=C)C)C |
PROTOPORPHYRIN IX CONTAINING MN |
| 29621 | MNS CHEMBL119489 DB02866 ZINC000000056543 |
1 | C12 H14 N2 O2 S | InChI=1S/C12H14N2O2S/c1-1 4(2)11-7-3-6-10-9(11)5-4- 8-12(10)17(13,15)16/h3-8H ,1-2H3,(H2,13,15,16); TYNBFJJKZPTRKS-UHFFFAOYSA-N |
CN(C)c1cccc2c1cccc2S(=O)(=O)N; CN(C)c1cc cc2c1cccc2[S](N)(=O)=O; O=S(=O)(c1cccc2c 1cccc2N(C)C)N |
5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONAMIDE; DANSYLAMIDE |
| 29622 | MNT DB03126 ZINC000014880629 |
4 | C18 H22 N6 O10 P2 | InChI=1S/C18H22N6O10P2/c1 -20-11-5-3-2-4-10(11)18(2 5)33-12-6-14(24-9-23-15-1 6(19)21-8-22-17(15)24)32- 13(12)7-31-36(29,30)34-35 (26,27)28/h2-5,8-9,12-14, 20H,6-7H2,1H3,(H,29,30)(H 2,19,21,22)(H2,26,27,28)/ t12-,13+,14+/m0/s1; QPKUEBLEGWBRHC-BFHYXJOUSA-N |
CNc1ccccc1C(=O)O[C@H]2C[C@@H](O[C@@H]2CO [P@@](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc3 4; CNc1ccccc1C(=O)OC2CC(OC2COP(=O)(O)OP( =O)(O)O)n3cnc4c3ncnc4N; CNc1ccccc1C(=O)O [CH]2C[CH](O[CH]2CO[P](O)(=O)O[P](O)(O)= O)n3cnc4c(N)ncnc34; O=P(O)(O)OP(=O)(O)OC C4OC(n2cnc1c(ncnc12)N)CC4OC(=O)c3ccccc3N C; CNc1ccccc1C(=O)O[C@H]2C[C@@H](O[C@@H] 2CO[P@](=O)(O)OP(=O)(O)O)n3cnc4c3ncnc4N |
2'(3')-O-N-METHYLANTHRANILOYL-ADENOSINE-5'-DIPHOSPHATE; MANT-ADP |
| 29623 | MNU ZINC000058638730 |
0 | C11 H18 N3 O9 P | InChI=1S/C11H18N3O9P/c1-1 2-2-5-3-14(11(18)13-9(5)1 7)10-8(16)7(15)6(23-10)4- 22-24(19,20)21/h3,6-8,10, 12,15-16H,2,4H2,1H3,(H,13 ,17,18)(H2,19,20,21)/t6-, 7-,8-,10-/m1/s1; NLAYVTPUNIVXFK-FDDDBJFASA-N |
CNCC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O )O)O)O; CNCC1=CN([C@@H]2O[C@H](CO[P](O)( O)=O)[C@@H](O)[C@H]2O)C(=O)NC1=O; O=C1NC (=O)N(C=C1CNC)C2OC(C(O)C2O)COP(=O)(O)O; CNCC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]( [C@H](O2)COP(=O)(O)O)O)O; CNCC1=CN([CH]2 O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)N C1=O |
(2R,4S)-1-[(4R)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]-5-[(METHYLAMINO)METHYL]-1,2,3,4-TETRAHYDROPYRIMIDINE-2,4-DIOL-5'-MON OPHOSPHATE; C5-(METHYLAMINO)METHYL-URIDINE-5'-MONOPHOSPHATE |
| 29624 | MNV | 0 | C6 H14 N2 O | InChI=1S/C6H14N2O/c1-4(2) 5(8-3)6(7)9/h4-5,8H,1-3H3 ,(H2,7,9)/t5-/m0/s1; DACXAEBOHWZDAM-YFKPBYRVSA-N |
CC(C)[C@@H](C(=O)N)NC; CN[C@@H](C(C)C)C( N)=O; CC(C)C(C(=O)N)NC; CN[CH](C(C)C)C(N )=O; O=C(N)C(NC)C(C)C |
N-METHYL-C-AMINO VALINE |
| 29625 | MNW | 1 | C6 H9 O7 V | InChI=1S/C6H6O3.4H2O.V/c1 -4-6(8)5(7)2-3-9-4;;;;;/h 2-3H,1H3,(H-,7,8);4*1H2;/ q;;;;;+6/p-5; YLEPPWNUQSQYPV-UHFFFAOYSA-I |
Cc1[o+]ccc2O[V](O)(O)(O)(O)Oc12; Cc1c2c( cc[o+]1)O[V](O2)(O)(O)(O)O |
8,8,8,8-tetrakis($l^{1}-oxidanyl)-2-methyl-3,7,9-trioxa-8$l^{6}-vanadabicyclo[4.3.0]nona-1,5-diene |
| 29626 | MNX CHEMBL270512 DB02170 ZINC000012501685 |
1 | C13 H7 N O6 | InChI=1S/C13H7NO6/c15-7-2 -1-3-9-10(7)12(17)11-8(16 )5-4-6(14(18)19)13(11)20- 9/h1-5,15-16H; ZOHCDJRFYXKEQW-UHFFFAOYSA-N |
Oc1cccc2Oc3c(c(O)ccc3[N+]([O-])=O)C(=O)c 12; c1cc(c2c(c1)Oc3c(ccc(c3C2=O)O)[N+](= O)[O-])O; [O-][N+](=O)c2ccc(O)c1C(=O)c3c (O)cccc3Oc12 |
1,8-DI-HYDROXY-4-NITRO-XANTHEN-9-ONE |
| 29627 | MNY CHEMBL572879 DB03924 ZINC000004734942 |
1 | C14 H10 N2 O4 | InChI=1S/C14H10N2O4/c15-5 -1-2-6(16)10-9(5)13(19)11 -7(17)3-4-8(18)12(11)14(1 0)20/h1-4,17-18H,15-16H2; QVEMRPAUHFWHRV-UHFFFAOYSA-N |
c1cc(c2c(c1N)C(=O)c3c(ccc(c3C2=O)O)O)N; Nc1ccc(N)c2C(=O)c3c(O)ccc(O)c3C(=O)c12; O=C2c1c(c(N)ccc1N)C(=O)c3c2c(O)ccc3O |
5,8-DI-AMINO-1,4-DIHYDROXY-ANTHRAQUINONE |
| 29628 | MNZ CHEMBL4597597 ZINC000035458855 |
1 | C20 H28 O4 | InChI=1S/C20H28O4/c1-13-1 1-17(21)20(3)15(18(22)23) 5-4-6-16(20)19(13,2)9-7-1 4-8-10-24-12-14/h5,8,10,1 2-13,16-17,21H,4,6-7,9,11 H2,1-3H3,(H,22,23)/t13-,1 6-,17+,19+,20+/m1/s1; XWKYXEIGWQYOCY-KWLVRGKZSA-N |
C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)C Cc3ccoc3)CCC=C2C(=O)O)C)O; C[C@@H]1C[C@H ](O)[C@]2(C)[C@H](CCC=C2C(O)=O)[C@@]1(C) CCc3cocc3; CC1CC(C2(C(C1(C)CCc3ccoc3)CCC =C2C(=O)O)C)O; C[CH]1C[CH](O)[C]2(C)[CH] (CCC=C2C(O)=O)[C]1(C)CCc3cocc3 |
(4~{a}~{R},5~{S},6~{R},8~{S},8~{a}~{R})-5-[2-(furan-3-yl)ethyl]-5,6,8~{a}-trimethyl-8-oxidanyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic acid |
| 29629 | MO DB11137 |
37 | Mo | InChI=1S/Mo; ZOKXTWBITQBERF-UHFFFAOYSA-N |
[Mo] | MOLYBDENUM ATOM |
| 29630 | MO0 ZINC000005112885 |
2 | C11 H22 N2 O8 | InChI=1S/C11H22N2O8/c12-8 (17)2-1-5(11(20)21)13-3-6 (15)9(18)10(19)7(16)4-14/ h5-7,9-10,13-16,18-19H,1- 4H2,(H2,12,17)(H,20,21)/t 5-,6+,7+,9+,10+/m0/s1; VPRLICVDSGMIKO-SZWOQXJISA-N |
NC(=O)CC[CH](NC[CH](O)[CH](O)[CH](O)[CH] (O)CO)C(O)=O; C(CC(=O)N)[C@@H](C(=O)O)NC [C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O; C( CC(=O)N)C(C(=O)O)NCC(C(C(C(CO)O)O)O)O; N C(=O)CC[C@H](NC[C@@H](O)[C@@H](O)[C@H](O )[C@H](O)CO)C(O)=O |
mannopine |
| 29631 | MO1 | 0 | H2 Mg O | InChI=1/Mg.H2O/h;1H2/q+2; /rH2MgO/c1-2/h2H2/q+2; SIERWFVYDSKSDJ-ISKPZROQAY |
O|[Mg++]; [OH2][Mg+2] | MAGNESIUM ION, 1 WATER COORDINATED |
| 29632 | MO2 | 0 | H4 Mg O2 | InChI=1/Mg.2H2O/h;2*1H2/q +2;;/rH4MgO2/c2-1-3/h2-3H 2/q+2; VTHJTEIRLNZDEV-MJBCJLLMAL |
[OH2][Mg+2][OH2]; O|[Mg++]|O | MAGNESIUM ION, 2 WATERS COORDINATED |
| 29633 | MO3 | 0 | H6 Mg O3 | InChI=1/Mg.3H2O/h;3*1H2/q +2;;;/rH6MgO3/c2-1(3)4/h2 -4H2/q+2; GPRDLRZMTVQCHM-GSHNQLDYAI |
O|[Mg++](|O)|O; [OH2][Mg+2]([OH2])[OH2] | MAGNESIUM ION, 3 WATERS COORDINATED |
| 29634 | MO4 | 0 | H8 Mg O4 | InChI=1/Mg.4H2O/h;4*1H2/q +2;;;;/rH8MgO4/c2-1(3,4)5 /h2-5H2/q+2; DTGRQRFFKHYRJG-ABSRTBHRAE |
[OH2][Mg+2]([OH2])([OH2])[OH2]; O|[Mg++] (|O)(|O)|O |
MAGNESIUM ION, 4 WATERS COORDINATED |
| 29635 | MO5 | 0 | H10 Mg O5 | InChI=1/Mg.5H2O/h;5*1H2/q +2;;;;;/rH10MgO5/c2-1(3,4 ,5)6/h2-6H2/q+2; FZRPZGDNAFYLNK-ZLIBMADNAK |
[OH2][Mg+2]([OH2])([OH2])([OH2])[OH2]; O |[Mg++](|O)(|O)(|O)|O |
MAGNESIUM ION, 5 WATERS COORDINATED |
| 29636 | MO6 | 0 | H12 Mg O6 | InChI=1/Mg.6H2O/h;6*1H2/q +2;;;;;;/rH12MgO6/c2-1(3, 4,5,6)7/h2-7H2/q+2; ONBQDOOAOSDMFK-UBHZMANBAT |
O|[Mg++](|O)(|O)(|O)(|O)|O; [OH2][Mg+2]( [OH2])([OH2])([OH2])([OH2])[OH2] |
MAGNESIUM ION, 6 WATERS COORDINATED |
| 29637 | MO7 | 18 | Mo7 O24 | InChI=1S/7Mo.24O/q;;;;;;; ;;;;;;;;;;;;;;;;;;6*-1; CFQDGBTUZUJXQE-UHFFFAOYSA-N |
[O-][Mo]123(=O)O[Mo]45(=O)(O16[Mo]7(=O)( O2)(O[Mo]89(=O)(O7[Mo]612(O3)O4[Mo]3(=O) (O18[Mo](=O)(O3)(O9)(O2)[O-])(O5)[O-])[O -])[O-])[O-]; [O-][Mo]123(=O)|O4[Mo]|567 8O[Mo]9([O-])(=O)(O1)O[Mo]%10([O-])(=O)( O|5[Mo]%11([O-])(=O)(O[Mo]%12([O-])(=O)( O6)O[Mo]4([O-])(=O)(O2)[O]7%11%12)O%10)[ O]389 |
bis(mu4-oxo)-bis(mu3-oxo)-octakis(mu2-oxo)-dodecaoxo-heptamolybdenum (VI); HEPTAMOLYBDATE [Mo(VI)7O24]6- |
| 29638 | MO8 DB08194 ZINC000000077255 |
1 | C8 H11 N3 S | InChI=1S/C8H11N3S/c1-5-6- 4-12-3-2-7(6)11-8(9)10-5/ h2-4H2,1H3,(H2,9,10,11); ONZWAEXRMZGFAN-UHFFFAOYSA-N |
Cc1nc(N)nc2CCSCc12; Cc1c2c(nc(n1)N)CCSC2 ; n1c(c2c(nc1N)CCSC2)C |
4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine |
| 29639 | MO9 DB08195 ZINC000024804779 |
2 | C18 H21 F2 N3 O7 S | InChI=1S/C18H21F2N3O7S/c1 9-17(20)29-14-4-2-1-3-13( 14)11-31(26,27)12-15(16(2 4)22-6-5-21)30-18(25)23-7 -9-28-10-8-23/h1-4,15,17H ,6-12H2,(H,22,24)/t15-/m0 /s1; YKWHKILAGONYKL-HNNXBMFYSA-N |
c1ccc(c(c1)CS(=O)(=O)C[C@@H](C(=O)NCC#N) OC(=O)N2CCOCC2)OC(F)F; FC(F)Oc1ccccc1C[S ](=O)(=O)C[C@H](OC(=O)N2CCOCC2)C(=O)NCC# N; O=C(OC(C(=O)NCC#N)CS(=O)(=O)Cc1ccccc1 OC(F)F)N2CCOCC2; c1ccc(c(c1)CS(=O)(=O)CC (C(=O)NCC#N)OC(=O)N2CCOCC2)OC(F)F; FC(F) Oc1ccccc1C[S](=O)(=O)C[CH](OC(=O)N2CCOCC 2)C(=O)NCC#N |
(1R)-2-[(CYANOMETHYL)AMINO]-1-({[2-(DIFLUOROMETHOXY)BENZYL]SULFONYL}METHYL)-2-OXOETHYL MORPHOLINE-4-CARBOXYLATE |
| 29640 | MOA CHEMBL866 DB01024 ZINC000000001758 |
16 | C17 H20 O6 | InChI=1S/C17H20O6/c1-9(5- 7-13(18)19)4-6-11-15(20)1 4-12(8-23-17(14)21)10(2)1 6(11)22-3/h4,20H,5-8H2,1- 3H3,(H,18,19)/b9-4+; HPNSFSBZBAHARI-RUDMXATFSA-N |
COc1c(C)c2COC(=O)c2c(O)c1C\C=C(C)\CCC(O) =O; Cc1c2c(c(c(c1OC)CC=C(C)CCC(=O)O)O)C( =O)OC2; Cc1c2c(c(c(c1OC)C\C=C(/C)\CCC(=O )O)O)C(=O)OC2; COc1c(C)c2COC(=O)c2c(O)c1 CC=C(C)CCC(O)=O; O=C1OCc2c1c(O)c(c(OC)c2 C)C\C=C(/C)CCC(=O)O |
MYCOPHENOLIC ACID; 6-(1,3-DIHYDRO-7-HYDROXY-5-METHOXY-4-METHYL-1-OXOISOBENZOFURAN-6-YL)-4-METHYL-4-HEXANOIC ACID |
| 29641 | MOB DB08196 ZINC000038311600 |
2 | C15 H14 N2 O5 | InChI=1S/C15H14N2O5/c1-21 -12-7-9(8-13(22-2)14(12)1 8)16-17-11-6-4-3-5-10(11) 15(19)20/h3-8,18H,1-2H3,( H,19,20)/b17-16+; OUUSCQGLQHBVJX-WUKNDPDISA-N |
O=C(O)c2ccccc2/N=N/c1cc(OC)c(O)c(OC)c1; COc1cc(cc(c1O)OC)N=Nc2ccccc2C(=O)O; COc1 cc(cc(OC)c1O)N=Nc2ccccc2C(O)=O |
2-((3',5'-DIMETHOXY-4'-HYDROXYPHENYL)AZO)BENZOIC ACID |
| 29642 | MOC | 0 | C14 H16 N4 O4 | InChI=1S/C14H16N4O4/c1-5- 10(16)13(20)9-7(4-22-14(1 7)21)8-2-6(15)3-18(8)11(9 )12(5)19/h6H,2-4,15-16H2, 1H3,(H2,17,21)/t6-/m1/s1; SMCLMIIQNWUTHU-ZCFIWIBFSA-N |
CC1=C(C(=O)c2c(c3n(c2C1=O)CC(C3)N)COC(=O )N)N; CC1=C(N)C(=O)c2c(COC(N)=O)c3C[C@@H ](N)Cn3c2C1=O; O=C1c2c(C(=O)C(N)=C1C)c(c 3n2CC(N)C3)COC(=O)N; CC1=C(C(=O)c2c(c3n( c2C1=O)C[C@@H](C3)N)COC(=O)N)N; CC1=C(N) C(=O)c2c(COC(N)=O)c3C[CH](N)Cn3c2C1=O |
CARBAMIC ACID 2,6-DIAMINO-5-METHYL-4,7-DIOXO-2,3,4,7-TETRAHYDRO-1H-3A-AZA-CYCLOPENTA[A]INDEN-8-YLMETHYL ESTER |
| 29643 | MOD | 1 | C15 H27 N6 O7 P S | InChI=1S/C15H27N6O7PS/c1- 30-3-2-8(16)4-26-29(24,25 )27-5-9-11(22)12(23)15(28 -9)21-7-20-10-13(17)18-6- 19-14(10)21/h6-9,11-12,14 -15,22-23H,2-5,16-17H2,1H 3,(H,18,19)(H,24,25)/t8-, 9+,11+,12+,14?,15+/m0/s1; GJUQRKWTINGHCW-LLTXIYJVSA-N |
CSCC[C@@H](CO[P@](=O)(O)OC[C@@H]1[C@H]([ C@H]([C@@H](O1)N2C=NC3=C(NC=NC32)N)O)O)N ; CSCCC(COP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C (NC=NC32)N)O)O)N; CSCC[CH](N)CO[P](O)(=O )OC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(N) NC=N[CH]23; O=P(O)(OCC(N)CCSC)OCC3OC(N2C =NC1=C(N)NC=NC12)C(O)C3O; CSCC[C@H](N)CO [P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H ]1O)N2C=NC3=C(N)NC=N[C@@H]23 |
L-METHIONYL ADENYLATE |
| 29644 | MOE | 3 | C3 H7 O2 | InChI=1S/C3H7O2/c1-5-3-2- 4/h2-3H2,1H3/q-1; ASQUQUOEFDHYGP-UHFFFAOYSA-N |
[O-]CCOC; COCC[O-] | METHOXY-ETHOXYL |
| 29645 | MOF CHEMBL1161 DB14512 ZINC000003938677 |
5 | C27 H30 Cl2 O6 | InChI=1S/C27H30Cl2O6/c1-1 5-11-19-18-7-6-16-12-17(3 0)8-9-24(16,2)26(18,29)21 (31)13-25(19,3)27(15,22(3 2)14-28)35-23(33)20-5-4-1 0-34-20/h4-5,8-10,12,15,1 8-19,21,31H,6-7,11,13-14H 2,1-3H3/t15-,18+,19+,21+, 24+,25+,26+,27+/m1/s1; WOFMFGQZHJDGCX-ZULDAHANSA-N |
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@ ]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)OC (=O)c5ccco5)C)O)Cl)C; C[CH]1C[CH]2[CH]3C CC4=CC(=O)C=C[C]4(C)[C]3(Cl)[CH](O)C[C]2 (C)[C]1(OC(=O)c5occc5)C(=O)CCl; ClCC(=O) C5(OC(=O)c1occc1)C4(C)CC(O)C3(Cl)C2(C=CC (=O)C=C2CCC3C4CC5C)C; C[C@@H]1C[C@H]2[C@ @H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@ H](O)C[C@]2(C)[C@@]1(OC(=O)c5occc5)C(=O) CCl; CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C 1(C(=O)CCl)OC(=O)c5ccco5)C)O)Cl)C |
MOMETASONE FUROATE |
| 29646 | MOG CHEMBL175367 DB02993 |
1 | C6 H6 N4 O2 | InChI=1S/C6H6N4O2/c1-2-8- 3-4(11)9-6(7)10-5(3)12-2/ h1H3,(H3,7,9,10,11); NEKSCFHMQPOHBF-UHFFFAOYSA-N |
Cc1oc2N=C(N)NC(=O)c2n1; Cc1nc2c(o1)N=C(N C2=O)N; O=C2NC(=Nc1oc(nc12)C)N |
5-AMINO-2-METHYL-6H-OXAZOLO[5,4-D]PYRIMIDIN-7-ONE; 8-METHYL-9-OXOGUANINE |
| 29647 | MOH CHEMBL14688 |
14 | C H4 O | InChI=1S/CH4O/c1-2/h2H,1H 3; OKKJLVBELUTLKV-UHFFFAOYSA-N |
CO; OC | METHANOL |
| 29648 | MOI CHEMBL70 DB00295 ZINC000003812983 |
7 | C17 H19 N O3 | InChI=1S/C17H19NO3/c1-18- 7-6-17-10-3-5-13(20)16(17 )21-15-12(19)4-2-9(14(15) 17)8-11(10)18/h2-5,10-11, 13,16,19-20H,6-8H2,1H3/t1 0-,11+,13-,16-,17-/m0/s1; BQJCRHHNABKAKU-KBQPJGBKSA-N |
CN1CC[C]23[CH]4Oc5c(O)ccc(C[CH]1[CH]2C=C [CH]4O)c35; CN1CC[C@]23[C@H]4Oc5c(O)ccc( C[C@@H]1[C@@H]2C=C[C@@H]4O)c35; OC2C=CC5 C4N(CCC51c3c(OC12)c(O)ccc3C4)C; CN1CCC23 c4c5ccc(c4OC2C(C=CC3C1C5)O)O; C[N@]1CC[C @]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@H ]1C5)O)O |
(7R,7AS,12BS)-3-METHYL-2,3,4,4A,7,7A-HEXAHYDRO-1H-4,12-METHANO[1]BENZOFURO[3,2-E]ISOQUINOLINE-7,9-DIOL; MORPHINE; (5A,6A)-7,8-DIDEHYDRO-4,5-EPOXY-17-METHYLMORPHINIAN-3,6-DIOL; MORPHIUM; MORPHIA; DOLCONTIN; DUROMORPH; MORPHINA; NEPENTHE |
| 29649 | MOJ CHEMBL1234416 DB08197 ZINC000039795246 |
1 | C20 H18 F N5 O | InChI=1S/C20H18FN5O/c1-11 -19-17(25-20(22)24-11)7-1 3(8-18(19)26-27)15-5-4-14 (21)9-16(15)12-3-2-6-23-1 0-12/h2-6,9-10,13,27H,7-8 H2,1H3,(H2,22,24,25)/b26- 18+/t13-/m0/s1; KYIXUSLGFINPTC-WVFAEZDRSA-N |
Cc1c\2c(nc(n1)N)C[C@@H](C/C2=N\O)c3ccc(c c3c4cccnc4)F; Cc1nc(N)nc2C[CH](CC(=NO)c1 2)c3ccc(F)cc3c4cccnc4; Cc1c2c(nc(n1)N)CC (CC2=NO)c3ccc(cc3c4cccnc4)F; Fc2ccc(c(c1 cccnc1)c2)C3Cc4nc(nc(c4\C(=N\O)C3)C)N; C c1nc(N)nc2C[C@@H](C\C(=N/O)c12)c3ccc(F)c c3c4cccnc4 |
(5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime |
| 29650 | MOK ZINC000000158490 |
2 | C11 H9 N O3 | InChI=1S/C11H9NO3/c1-7-9( 11(13)14)10(12-15-7)8-5-3 -2-4-6-8/h2-6H,1H3,(H,13, 14); PENHKTNQUJMHIR-UHFFFAOYSA-N |
O=C(O)c2c(onc2c1ccccc1)C; Cc1c(c(no1)c2c cccc2)C(=O)O; Cc1onc(c2ccccc2)c1C(O)=O |
5-methyl-3-phenyl-1,2-oxazole-4-carboxylic acid |
| 29651 | MOL | 0 | C15 H19 N3 O2 | InChI=1/C15H19N3O2/c16-15 (10-12-4-2-1-3-5-12)7-9-1 7-8-6-13(11-19)18(17)14(1 5)20/h1-5,11,13H,6-10,16H 2/t13-,15+/m0/s1; JVDDTUQPPBUQDD-DZGCQCFKBL |
N[C@]1(CCN2CC[C@@H](C=O)N2C1=O)Cc3ccccc3 ; c1ccc(cc1)CC2(CCN3CCC(N3C2=O)C=O)N; O= CC2N1C(=O)C(N)(CCN1CC2)Cc3ccccc3; c1ccc( cc1)C[C@@]2(CC[N@@]3CC[C@H](N3C2=O)C=O)N ; N[C]1(CCN2CC[CH](C=O)N2C1=O)Cc3ccccc3 |
3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE |
| 29652 | MOM | 19 | H Mo O3 | InChI=1S/Mo.H2O.2O/h;1H2; ;/q+1;;;/p-1; WEHYDZQUOLJPRX-UHFFFAOYSA-M |
O=[Mo](=O)O; O[Mo](=O)=O | HYDROXY(DIOXO)MOLYBDENUM |
| 29653 | MON CHEMBL346455 DB04020 ZINC000001553578 |
1 | C24 H29 Cl N6 O S | InChI=1S/C24H29ClN6OS/c25 -20-7-3-18(4-8-20)2-1-17- 33-24-29-22(27-12-11-19-5 -9-21(32)10-6-19)28-23(30 -24)31-15-13-26-14-16-31/ h3-10,26,32H,1-2,11-17H2, (H,27,28,29,30); AIBKIFHSQQYXLG-UHFFFAOYSA-N |
Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(n2)N4 CCNCC4)cc1; Clc1ccc(cc1)CCCSc2nc(nc(n2)N CCc3ccc(O)cc3)N4CCNCC4; c1cc(ccc1CCNc2nc (nc(n2)SCCCc3ccc(cc3)Cl)N4CCNCC4)O |
4-(2-{[4-{[3-(4-CHLOROPHENYL)PROPYL]SULFANYL}-6-(1-PIPERAZINYL)-1,3,5-TRIAZIN-2-YL]AMINO}ETHYL)PHENOL |
| 29654 | MOO DB15878 |
165 | Mo O4 | InChI=1S/Mo.4O/q;;;2*-1; MEFBJEMVZONFCJ-UHFFFAOYSA-N |
[O-][Mo](=O)(=O)[O-]; [O-][Mo]([O-])(=O) =O |
MOLYBDATE ION; MOLYBDATE |
| 29655 | MOP ZINC000001529424 |
0 | C6 H12 O | InChI=1S/C6H12O/c1-6(2)4- 3-5-7/h5-6H,3-4H2,1-2H3; JGEGJYXHCFUMJF-UHFFFAOYSA-N |
CC(C)CCC=O; O=CCCC(C)C | 4-METHYLPENTANAL |
| 29656 | MOR ZINC000033975129 |
0 | C5 H9 N O3 | InChI=1S/C5H9NO3/c7-5(8)6 -1-3-9-4-2-6/h1-4H2,(H,7, 8); STUHQDIOZQUPGP-UHFFFAOYSA-N |
O=C(O)N1CCOCC1; C1COCCN1C(=O)O; OC(=O)N1 CCOCC1 |
morpholine-4-carboxylic acid |
| 29657 | MOS DB03328 |
0 | H Mo O2 S | InChI=1S/Mo.2O.H2S/h;;;1H 2/q+1;;;/p-1; BDSRWPHSAKXXRG-UHFFFAOYSA-M |
O=[Mo](=O)S; S[Mo](=O)=O | DIOXOTHIOMOLYBDENUM(VI) ION |
| 29658 | MOT CHEMBL104829 DB02026 |
4 | C20 H22 N6 O6 | InChI=1S/C20H22N6O6/c1-26 (8-11-9-32-18-15(11)16(21 )24-20(22)25-18)12-4-2-10 (3-5-12)17(29)23-13(19(30 )31)6-7-14(27)28/h2-5,9,1 3H,6-8H2,1H3,(H,23,29)(H, 27,28)(H,30,31)(H4,21,22, 24,25)/t13-/m0/s1; WXINNGCGSCFUCR-ZDUSSCGKSA-N |
O=C(O)C(NC(=O)c1ccc(cc1)N(C)Cc2c3c(nc(nc 3oc2)N)N)CCC(=O)O; C[N@](Cc1coc2c1c(nc(n 2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C( =O)O; CN(Cc1coc2nc(N)nc(N)c12)c3ccc(cc3) C(=O)N[CH](CCC(O)=O)C(O)=O; CN(Cc1coc2c1 c(nc(n2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C (=O)O; CN(Cc1coc2nc(N)nc(N)c12)c3ccc(cc3 )C(=O)N[C@@H](CCC(O)=O)C(O)=O |
N-[4-[(2,4-DIAMINOFURO[2,3D]PYRIMIDIN-5-YL)METHYL]METHYLAMINO]-BENZOYL]-L-GLUTAMATE |
| 29659 | MOU CHEMBL1234422 ZINC000098209184 |
2 | C37 H54 O12 | InChI=1S/C37H54O12/c1-20( 2)26-15-23-16-34(18-38)25 -14-13-21(3)24(25)17-35(2 3,36(26,34)33(43)44)19-46 -32-29(41)37(30(45-5)22(4 )47-32)48-27(31(42)49-37) 11-9-7-6-8-10-12-28(39)40 /h15,18,20-25,27,29-30,32 ,41H,6-14,16-17,19H2,1-5H 3,(H,39,40)(H,43,44)/t21- ,22-,23+,24-,25-,27+,29-, 30-,32-,34+,35+,36+,37-/m 1/s1; UDEBDAZBOLNLCQ-FTMOPRGTSA-N |
CO[C@@H]1[C@@H](C)O[C@@H](OC[C@@]23C[C@@ H]4[C@H](C)CC[C@H]4[C@]5(C[C@@H]2C=C(C(C )C)[C@@]35C(O)=O)C=O)[C@@H](O)[C@]16O[C@ @H](CCCCCCCC(O)=O)C(=O)O6; CC1CCC2C1CC3( C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)COC5C(C6 (C(C(O5)C)OC)OC(C(=O)O6)CCCCCCCC(=O)O)O; C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4 C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C @H]5[C@H]([C@@]6([C@@H]([C@H](O5)C)OC)O[ C@H](C(=O)O6)CCCCCCCC(=O)O)O; CO[CH]1[CH ](C)O[CH](OC[C]23C[CH]4[CH](C)CC[CH]4[C] 5(C[CH]2C=C(C(C)C)[C]35C(O)=O)C=O)[CH](O )[C]16O[CH](CCCCCCCC(O)=O)C(=O)O6; O=CC4 1CC2C=C(C(C)C)C1(C(=O)O)C2(CC3C(C)CCC34) COC6OC(C)C(OC)C5(OC(=O)C(O5)CCCCCCCC(=O) O)C6O |
(1S,4R,5R,9S,11S)-2-({[(2S,5R,6R,7R,9S,10R)-2-(7-CARBOXYHEPTYL)-6-HYDROXY-10-METHOXY-9-METHYL-3-OXO-1,4,8-TRIOXASPIRO[4 .5]DEC-7-YL]OXY}METHYL)-9-FORMYL-13-ISOPROPYL-5-METHYLTETRACYCLO[7.4.0.02,11.04.8]TRIDEC-12-ENE-1-CARBOXYLIC ACID; MORINIAFUNGIN |
| 29660 | MOV | 13 | C30 H32 F2 N6 O3 | InChI=1S/C30H32F2N6O3/c1- 6-23(40)36-12-13-37(18(5) 15-36)28-19-14-21(32)26(2 4-20(31)8-7-9-22(24)39)34 -29(19)38(30(41)35-28)27- 17(4)10-11-33-25(27)16(2) 3/h7-11,14,16,18,39H,6,12 -13,15H2,1-5H3/t18-/m0/s1; ZIXPBHVQXGLHAG-SFHVURJKSA-N |
CCC(=O)N1CCN(C(C1)C)C2=NC(=O)N(c3c2cc(c( n3)c4c(cccc4F)O)F)c5c(ccnc5C(C)C)C; CCC( =O)N1CCN([C@H](C1)C)C2=NC(=O)N(c3c2cc(c( n3)c4c(cccc4F)O)F)c5c(ccnc5C(C)C)C; CCC( =O)N1CCN([C@@H](C)C1)C2=NC(=O)N(c3nc(c(F )cc23)c4c(O)cccc4F)c5c(C)ccnc5C(C)C; CCC (=O)N1CCN([CH](C)C1)C2=NC(=O)N(c3nc(c(F) cc23)c4c(O)cccc4F)c5c(C)ccnc5C(C)C; CC1N (CCN(C1)C(=O)CC)C3=NC(=O)N(c2c(nccc2C)C( C)C)c4c3cc(F)c(n4)c5c(F)cccc5O |
AMG 510 (bound form); 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-propanoylpiperazin-1-yl]-1-[4-methyl-2-(propan-2-yl)pyridin-3-yl]pyrido[2,3-d]pyrimidin-2(1H)-one |
| 29661 | MOW | 2 | H Mo O S | InChI=1S/Mo.O.H2S/h;;1H2/ q+1;;/p-1; LCFBNOLMHXMMKH-UHFFFAOYSA-M |
S[Mo]=O; O=[Mo]S | Oxo(sulfanyl)molybdenum(IV) ION |
| 29662 | MOX DB02588 ZINC000015529397 |
4 | C18 H18 N2 O9 | InChI=1S/C18H18N2O9/c1-9- 7-29-17(19-13(9)16(26)27) 18(8-21,28-2)20-14(23)12( 15(24)25)10-3-5-11(22)6-4 -10/h3-6,8,12,17,22H,1,7H 2,2H3,(H,20,23)(H,24,25)( H,26,27)/t12-,17+,18-/m0/ s1; GOYCBKVVHGALFQ-RZAIGCCYSA-N |
O=C(O)C(c1ccc(O)cc1)C(=O)NC(OC)(C=O)C2N= C(\C(=C)CO2)C(=O)O; CO[C@@](C=O)([C@@H]1 N=C(C(=C)CO1)C(=O)O)NC(=O)[C@H](c2ccc(cc 2)O)C(=O)O; CO[C@@](NC(=O)[C@@H](C(O)=O) c1ccc(O)cc1)(C=O)[C@H]2OCC(=C)C(=N2)C(O) =O; CO[C](NC(=O)[CH](C(O)=O)c1ccc(O)cc1) (C=O)[CH]2OCC(=C)C(=N2)C(O)=O; COC(C=O)( C1N=C(C(=C)CO1)C(=O)O)NC(=O)C(c2ccc(cc2) O)C(=O)O |
(2R)-2-[(1R)-1-{[(2S)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-oxazine-4-carboxylic acid; MOXALACTAM DERIVATIVE (open form) |
| 29663 | MOY CHEMBL522806 DB08198 ZINC000034778317 |
2 | C19 H18 N2 O2 S | InChI=1S/C19H18N2O2S/c1-1 2-16(18(23)13-7-4-3-5-8-1 3)17(20-19(24)21(12)2)14- 9-6-10-15(22)11-14/h3-11, 17,22H,1-2H3,(H,20,24)/t1 7-/m1/s1; JGBBILLMZPWNFU-QGZVFWFLSA-N |
CC1=C([C@H](NC(=S)N1C)c2cccc(c2)O)C(=O)c 3ccccc3; S=C2NC(c1cccc(O)c1)C(=C(N2C)C)C (=O)c3ccccc3; CC1=C(C(NC(=S)N1C)c2cccc(c 2)O)C(=O)c3ccccc3; CN1C(=C([CH](NC1=S)c2 cccc(O)c2)C(=O)c3ccccc3)C; CN1C(=C([C@H] (NC1=S)c2cccc(O)c2)C(=O)c3ccccc3)C |
[(4R)-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL](PHENYL)METHANONE |
| 29664 | MOZ | 0 | C4 H7 N O3 | InChI=1S/C4H7NO3/c1-2(6)3 (5)4(7)8/h6H,5H2,1H3,(H,7 ,8)/b3-2-; VACMTKGMNYPSRC-IHWYPQMZSA-N |
CC(/O)=C(/N)C(O)=O; O=C(O)C(=C(\O)C)\N; CC(=C(C(=O)O)N)O; CC(O)=C(N)C(O)=O; C/C( =C(\C(=O)O)/N)/O |
(2Z)-2-amino-3-hydroxybut-2-enoic acid |
| 29665 | MP0 ZINC000079597942 |
0 | C17 H34 N2 O2 | InChI=1S/C17H34N2O2/c1-12 (2)9-14(17(21)19-3)11-16( 20)15(18)10-13-7-5-4-6-8- 13/h12-16,20H,4-11,18H2,1 -3H3,(H,19,21)/t14-,15+,1 6+/m1/s1; HLSCEMJKGWRYMU-PMPSAXMXSA-N |
CNC(=O)[CH](CC(C)C)C[CH](O)[CH](N)CC1CCC CC1; CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@@H] (N)CC1CCCCC1; O=C(NC)C(CC(C)C)CC(O)C(N)C C1CCCCC1; CC(C)CC(CC(C(CC1CCCCC1)N)O)C(= O)NC; CC(C)C[C@H](C[C@@H]([C@H](CC1CCCCC 1)N)O)C(=O)NC |
(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-N-methyl-2-(2-methylpropyl)hexanamide |
| 29666 | MP1 DB02188 |
1 | C35 H39 Cu N4 O4 | InChI=1S/C35H40N4O4.Cu/c1 -8-22-18(3)28-17-33-23(9- 2)21(6)32(39(33)7)16-27-2 0(5)25(11-13-35(42)43)31( 38-27)15-30-24(10-12-34(4 0)41)19(4)26(36-30)14-29( 22)37-28;/h14-17H,8-13H2, 1-7H3,(H3,36,37,38,40,41, 42,43);/q;+1/p-1/b26-14-, 27-16-,28-17-,29-14-,30-1 5-,31-15-,32-16-,33-17-;; CTVHSHALRXJQNK-ZHZUXMKXSA-M |
CCC1=C(C2=CC3=C(C(=C4[N]3([Cu]56[N]2=C1C =C7N5C(=CC8=[N]6C(=C4)C(=C8CCC(=O)O)C)C( =C7C)CCC(=O)O)C)C)CC)C; CCC1=C(C2=CC3=C( C(=C4[N@]3([Cu]56[N]2=C1C=C7N5C(=CC8=[N] 6C(=C4)C(=C8CCC(=O)O)C)C(=C7C)CCC(=O)O)C )C)CC)C; CCC1=C(C)C2=Cc3n(C)c(C=C4N=C(C= C5[N@]([Cu])C(=CC1=N2)C(=C5CCC(O)=O)C)C( =C4C)CCC(O)=O)c(C)c3CC; CCC1=C(C)C2=Cc3n (C)c(C=C4N=C(C=C5[N]([Cu])C(=CC1=N2)C(=C 5CCC(O)=O)C)C(=C4C)CCC(O)=O)c(C)c3CC |
N-METHYLMESOPORPHYRIN CONTAINING COPPER |
| 29667 | MP2 DB08199 ZINC000024777153 |
2 | C13 H16 N2 O5 S | InChI=1S/C13H16N2O5S/c16- 11(17)6-14-12(18)10(8-21) 15-13(19)20-7-9-4-2-1-3-5 -9/h1-5,10,21H,6-8H2,(H,1 4,18)(H,15,19)(H,16,17)/t 10-/m0/s1; DHTSUHYTYUXMOL-JTQLQIEISA-N |
c1ccc(cc1)COC(=O)NC(CS)C(=O)NCC(=O)O; O= C(O)CNC(=O)C(NC(=O)OCc1ccccc1)CS; c1ccc( cc1)COC(=O)N[C@@H](CS)C(=O)NCC(=O)O; OC( =O)CNC(=O)[CH](CS)NC(=O)OCc1ccccc1; OC(= O)CNC(=O)[C@H](CS)NC(=O)OCc1ccccc1 |
N-[(BENZYLOXY)CARBONYL]-L-CYSTEINYLGLYCINE; N-CARBOBENZOXY-CYSTEINYL-GLYCINE |
| 29668 | MP3 | 0 | C3 H7 O7 P | InChI=1/C3H7O7P/c4-2(3(5) 6)1-10-11(7,8)9/h2,4H,1H2 ,(H,5,6)(H2,7,8,9)/t2-/m1 /s1/f/h5,7-8H; OSJPPGNTCRNQQC-SFISFHFCDB |
C(C(C(=O)O)O)OP(=O)(O)O; O[C@H](CO[P](O) (O)=O)C(O)=O; C([C@H](C(=O)O)O)OP(=O)(O) O; O[CH](CO[P](O)(O)=O)C(O)=O; O=P(O)(O) OCC(O)C(=O)O |
3-PHOSPHOGLYCERIC ACID |
| 29669 | MP4 | 0 | C9 H11 N O4 | InChI=1S/C9H11NO4/c1-4-6( 11)2-5(3-7(4)12)8(10)9(13 )14/h2-3,8,11-12H,10H2,1H 3,(H,13,14)/t8-/m0/s1; SWLKZHMYZFDCGZ-QMMMGPOBSA-N |
O=C(O)C(c1cc(O)c(c(O)c1)C)N; Cc1c(cc(cc1 O)[C@@H](C(=O)O)N)O; Cc1c(O)cc(cc1O)[CH] (N)C(O)=O; Cc1c(cc(cc1O)C(C(=O)O)N)O; Cc 1c(O)cc(cc1O)[C@H](N)C(O)=O |
(2S)-amino(3,5-dihydroxy-4-methylphenyl)ethanoic acid |
| 29670 | MP5 | 3 | C6 H10 N3 O4 P | InChI=1S/C6H10N3O4P/c1-4- 8-2-5(6(7)9-4)3-13-14(10, 11)12/h2H,3H2,1H3,(H2,7,8 ,9)(H2,10,11,12); PKYFHKIYHBRTPI-UHFFFAOYSA-N |
Cc1ncc(c(n1)N)COP(=O)(O)O; Cc1ncc(CO[P]( O)(O)=O)c(N)n1; O=P(O)(O)OCc1cnc(nc1N)C |
(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL DIHYDROGEN PHOSPHATE |
| 29671 | MP6 ZINC000058650751 |
2 | C26 H29 N5 O | InChI=1S/C26H29N5O/c1-15( 26(2,3)4)30-24-20-10-9-17 (19-13-28-29-14-19)11-21( 20)22-23(31-24)18(12-27-2 5(22)32)8-7-16-5-6-16/h8- 16H,5-7H2,1-4H3,(H,28,29) (H,30,31)/b18-8+/t15-/m1/ s1; LURVNNDHOKNBEC-RIEVCORGSA-N |
C[CH](Nc1nc2C(=CCC3CC3)C=NC(=O)c2c4cc(cc c14)c5c[nH]nc5)C(C)(C)C; C[C@H](C(C)(C)C )Nc1c2ccc(cc2c3c(n1)C(=CCC4CC4)C=NC3=O)c 5c[nH]nc5; C[C@@H](Nc1nc2\C(=C\CC3CC3)C= NC(=O)c2c4cc(ccc14)c5c[nH]nc5)C(C)(C)C; O=C4N=C\C(=C/CC1CC1)c5nc(c3ccc(c2cnnc2)c c3c45)NC(C)C(C)(C)C; CC(C(C)(C)C)Nc1c2cc c(cc2c3c(n1)C(=CCC4CC4)C=NC3=O)c5c[nH]nc 5 |
4-(2-cyclopropylethylidene)-9-(1H-pyrazol-4-yl)-6-{[(1R)-1,2,2-trimethylpropyl]amino}benzo[c][1,6]naphthyridin-1(4H)-one |
| 29672 | MP7 CHEMBL1234429 ZINC000058660574 |
3 | C28 H22 F2 N4 O4 | InChI=1S/C28H22F2N4O4/c29 -21-10-8-17(13-22(21)30)1 5-34-12-4-7-20(27(34)36)2 6(35)31-25(18-5-2-1-3-6-1 8)16-38-19-9-11-23-24(14- 19)33-28(37)32-23/h1-14,2 5H,15-16H2,(H,31,35)(H2,3 2,33,37)/t25-/m0/s1; GCWCGSPBENFEPE-VWLOTQADSA-N |
O=C5Nc4ccc(OCC(c1ccccc1)NC(=O)C2=CC=CN(C 2=O)Cc3cc(F)c(F)cc3)cc4N5; Fc1ccc(CN2C=C C=C(C(=O)N[C@@H](COc3ccc4NC(=O)Nc4c3)c5c cccc5)C2=O)cc1F; c1ccc(cc1)C(COc2ccc3c(c 2)NC(=O)N3)NC(=O)C4=CC=CN(C4=O)Cc5ccc(c( c5)F)F; c1ccc(cc1)[C@H](COc2ccc3c(c2)NC( =O)N3)NC(=O)C4=CC=CN(C4=O)Cc5ccc(c(c5)F) F; Fc1ccc(CN2C=CC=C(C(=O)N[CH](COc3ccc4N C(=O)Nc4c3)c5ccccc5)C2=O)cc1F |
1-(3,4-difluorobenzyl)-2-oxo-N-{(1R)-2-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)oxy]-1-phenylethyl}-1,2-dihydropyridine-3-carboxamide |
| 29673 | MP8 ZINC000001605762 |
0 | C6 H11 N O2 | InChI=1S/C6H11NO2/c1-4-2- 5(6(8)9)7-3-4/h4-5,7H,2-3 H2,1H3,(H,8,9)/t4-,5+/m1/ s1; KKJQZEWNZXRJFG-UHNVWZDZSA-N |
C[C@@H]1C[C@H](NC1)C(=O)O; CC1CC(NC1)C(= O)O; O=C(O)C1NCC(C)C1; C[CH]1CN[CH](C1)C (O)=O; C[C@H]1CN[C@@H](C1)C(O)=O |
(4R)-4-methyl-L-proline |
| 29674 | MP9 ZINC000016052344 |
1 | C14 H14 N6 O4 | InChI=1S/C14H14N6O4/c15-1 0(14(22)23)6-9-11(24-18-1 3(9)21)12-16-19-20(17-12) 7-8-4-2-1-3-5-8/h1-5,10H, 6-7,15H2,(H,18,21)(H,22,2 3)/t10-/m0/s1; ZNMNDDBPIVAUGG-JTQLQIEISA-N |
c1ccc(cc1)Cn2nc(nn2)c3c(c(no3)O)C[C@@H]( C(=O)O)N; O=C(O)C(N)Cc1c(onc1O)c2nn(nn2) Cc3ccccc3; c1ccc(cc1)Cn2nc(nn2)c3c(c(no3 )O)CC(C(=O)O)N; N[CH](Cc1c(O)noc1c2nnn(C c3ccccc3)n2)C(O)=O; N[C@@H](Cc1c(O)noc1c 2nnn(Cc3ccccc3)n2)C(O)=O |
2-AMINO-3-[3-HYDROXY-5-(2-BENZYL-2H-5-TETRAZOLYL)-4-ISOXAZOLYL]-PROPIONIC ACID; 3-[5-(2-BENZYL-2H-TETRAZOL-5-YL)-3-HYDROXYISOXAZOL-4-YL]-L-ALANINE; 2-BN-TET-AMPA |
| 29675 | MPA DB08200 ZINC000005973163 |
1 | C16 H33 O3 P | InChI=1S/C16H33O3P/c1-5-6 -7-8-11-20(17,18)19-16-12 -14(4)9-10-15(16)13(2)3/h 13-16H,5-12H2,1-4H3,(H,17 ,18)/t14-,15+,16-/m1/s1; WAVIZOVSJOXCKT-OWCLPIDISA-N |
CCCCCCP(=O)(O)OC1CC(CCC1C(C)C)C; CCCCCC[ P@](=O)(O)O[C@@H]1C[C@@H](CC[C@H]1C(C)C) C; CCCCCC[P@@](O)(=O)O[C@@H]1C[C@H](C)CC [C@H]1C(C)C; CCCCCC[P](O)(=O)O[CH]1C[CH] (C)CC[CH]1C(C)C; O=P(OC1CC(CCC1C(C)C)C)( O)CCCCCC |
(1R)-MENTHYL HEXYL PHOSPHONATE GROUP |
| 29676 | MPB CHEMBL325372 DB14212 ZINC000000001712 |
11 | C8 H8 O3 | InChI=1S/C8H8O3/c1-11-8(1 0)6-2-4-7(9)5-3-6/h2-5,9H ,1H3; LXCFILQKKLGQFO-UHFFFAOYSA-N |
COC(=O)c1ccc(cc1)O; O=C(OC)c1ccc(O)cc1; COC(=O)c1ccc(O)cc1 |
4-HYDROXY-BENZOIC ACID METHYL ESTER |
| 29677 | MPC DB08201 ZINC000005973164 |
1 | C16 H33 O3 P | InChI=1S/C16H33O3P/c1-5-6 -7-8-11-20(17,18)19-16-12 -14(4)9-10-15(16)13(2)3/h 13-16H,5-12H2,1-4H3,(H,17 ,18)/t14-,15+,16-/m0/s1; WAVIZOVSJOXCKT-XHSDSOJGSA-N |
CCCCCCP(=O)(O)OC1CC(CCC1C(C)C)C; CCCCCC[ P@@](O)(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C )C; CCCCCC[P](O)(=O)O[CH]1C[CH](C)CC[CH] 1C(C)C; O=P(OC1CC(CCC1C(C)C)C)(O)CCCCCC; CCCCCC[P@](=O)(O)O[C@H]1C[C@H](CC[C@@H] 1C(C)C)C |
(1S)-MENTHYL HEXYL PHOSPHONATE GROUP |
| 29678 | MPD DB03564 ZINC000000388075 |
0 | C6 H14 O2 | InChI=1S/C6H14O2/c1-5(7)4 -6(2,3)8/h5,7-8H,4H2,1-3H 3/t5-/m0/s1; SVTBMSDMJJWYQN-YFKPBYRVSA-N |
C[C@H](O)CC(C)(C)O; CC(CC(C)(C)O)O; C[C@ @H](CC(C)(C)O)O; C[CH](O)CC(C)(C)O; OC(C )CC(O)(C)C |
(4S)-2-METHYL-2,4-PENTANEDIOL |
| 29679 | MPE DB03455 ZINC000005889662 |
1 | C12 H14 N2 O3 S | InChI=1S/C12H14N2O3S/c15- 12(16)11(14-17-5-6-18)9-7 -13-10-4-2-1-3-8(9)10/h1- 4,7,11,13-14,18H,5-6H2,(H ,15,16)/t11-/m1/s1; FJAWIBGKKKXXAL-LLVKDONJSA-N |
c1ccc2c(c1)c(c[nH]2)[C@H](C(=O)O)NOCCS; c1ccc2c(c1)c(c[nH]2)C(C(=O)O)NOCCS; OC(= O)[CH](NOCCS)c1c[nH]c2ccccc12; O=C(O)C(c 2c1ccccc1nc2)NOCCS; OC(=O)[C@H](NOCCS)c1 c[nH]c2ccccc12 |
(1H-INDOL-3-YL)-(2-MERCAPTO-ETHOXYIMINO)-ACETIC ACID |
| 29680 | MPG DB03831 ZINC000064436846 |
161 | C21 H40 O4 | InChI=1S/C21H40O4/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-16-17-18-25-21(24)20 (23)19-22/h9-10,20,22-23H ,2-8,11-19H2,1H3/b10-9-/t 20-/m1/s1; JPJYKWFFJCWMPK-GDCKJWNLSA-N |
CCCCCCCC\C=C/CCCCCCCCOC(=O)[C@H](O)CO; C CCCCCCC/C=C\CCCCCCCCOC(=O)[C@@H](CO)O; C CCCCCCCC=CCCCCCCCCOC(=O)[CH](O)CO; CCCCC CCCC=CCCCCCCCCOC(=O)C(CO)O |
[(Z)-octadec-9-enyl] (2R)-2,3-bis(oxidanyl)propanoate |
| 29681 | MPH DB02151 |
2 | C4 H12 N O3 P S | InChI=1S/C4H12NO3PS/c1-10 -3-2-4(5)9(6,7)8/h4H,2-3, 5H2,1H3,(H2,6,7,8)/t4-/m1 /s1; XKCSXHUCPYVQIW-SCSAIBSYSA-N |
CSCCC(N)P(=O)(O)O; CSCC[C@H](N)P(=O)(O)O ; CSCC[CH](N)[P](O)(O)=O; CSCC[C@H](N)[P ](O)(O)=O; O=P(O)(O)C(N)CCSC |
(1-AMINO-3-METHYLSULFANYL-PROPYL)-PHOSPHONIC ACID; METHIONINE PHOSPHONATE |
| 29682 | MPI | 1 | C7 H7 N2 | InChI=1S/C7H6N2/c1-2-5-9- 6-4-8-7(9)3-1/h1-6H/p+1; UTCSSFWDNNEEBH-UHFFFAOYSA-O |
[nH]1cc[n+]2ccccc12; c1cccc2[n+]1ccn2; c 1cc[n+]2cc[nH]c2c1 |
IMIDAZO[1,2-A]PYRIDINE |
| 29683 | MPJ DB04015 ZINC000029326788 |
3 | C4 H12 N O2 P S | InChI=1S/C4H12NO2PS/c1-9- 3-2-4(5)8(6)7/h4,8H,2-3,5 H2,1H3,(H,6,7)/t4-/m1/s1; CZRBNMUARBZMHQ-SCSAIBSYSA-N |
CSCCC(N)P(=O)O; CSCC[C@H](N)[P@H](=O)O; O=P(O)C(N)CCSC; CSCC[CH](N)[PH](O)=O; CS CC[C@H](N)[P@@H](O)=O |
(1-AMINO-3-METHYLSULFANYL-PROPYL)-PHOSPHINIC ACID; METHIONINE PHOSPHINATE |
| 29684 | MPK ZINC000000158498 |
1 | C11 H11 N O2 | InChI=1S/C11H11NO2/c1-8-1 0(7-13)11(12-14-8)9-5-3-2 -4-6-9/h2-6,13H,7H2,1H3; GHGWDZCXZRWQBG-UHFFFAOYSA-N |
n1oc(c(c1c2ccccc2)CO)C; Cc1onc(c1CO)c2cc ccc2; Cc1c(c(no1)c2ccccc2)CO |
(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanol |
| 29685 | MPL DB01639 ZINC000012500943 |
1 | C9 H13 N O6 P | InChI=1S/C9H12NO6P/c1-6-9 (12)8(4-11)7(3-10(6)2)5-1 6-17(13,14)15/h3-4H,5H2,1 -2H3,(H2-,11,12,13,14,15) /p+1; CBNMAKRKGWDQHB-UHFFFAOYSA-O |
Cc1c(O)c(C=O)c(CO[P](O)(O)=O)c[n+]1C; O= P(O)(O)OCc1c[n+](c(c(O)c1C=O)C)C; Cc1c(c (c(c[n+]1C)COP(=O)(O)O)C=O)O |
N-METHYL-PYRIDOXAL-5'-PHOSPHATE |
| 29686 | MPM ZINC000038187910 |
1 | C12 H20 N2 O8 P2 | InChI=1S/C12H20N2O8P2/c1- 4-12(3,23(16,17)18)14-6-1 0-9(7-22-24(19,20)21)5-13 -8(2)11(10)15/h5-6,15H,4, 7H2,1-3H3,(H2,16,17,18)(H 2,19,20,21)/b14-6+/t12-/m 1/s1; CFHOMAMSGWRSCJ-CHJAJTDHSA-N |
CC[C](C)(N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O) [P](O)(O)=O; CC[C@](C)(N=Cc1c(O)c(C)ncc1 CO[P](O)(O)=O)[P](O)(O)=O; CCC(C)(N=Cc1c (cnc(c1O)C)COP(=O)(O)O)P(=O)(O)O; O=P(O) (O)OCc1cnc(c(O)c1/C=N/C(C)(CC)P(=O)(O)O) C; CC[C@](C)(/N=C/c1c(cnc(c1O)C)COP(=O)( O)O)P(=O)(O)O |
(1R)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYLENE)AMINO]-1-METHYLPROPYLPHOSPHONIC ACID |
| 29687 | MPN | 0 | C10 H12 N5 O6 P S2 | InChI=1S/C10H12N5O6PS2/c1 1-10-14-7-4(8(16)15-10)12 -3-6(24)5(23)2(21-9(3)13- 7)1-20-22(17,18)19/h2-3,9 ,12H,1H2,(H2,17,18,19)(H4 ,11,13,14,15,16)/t2-,3+,9 -/m1/s1; KBZBGUMPKMXMLE-IFQPEPLCSA-N |
NC1=NC(=O)C2=C(N[CH]3O[CH](CO[P](O)(O)=O )C(=S)C(=S)[CH]3N2)N1; C([C@@H]1C(=S)C(= S)[C@H]2[C@@H](O1)NC3=C(N2)C(=O)N=C(N3)N )OP(=O)(O)O; C(C1C(=S)C(=S)C2C(O1)NC3=C( N2)C(=O)N=C(N3)N)OP(=O)(O)O; OP(=O)(O)OC C1C(=S)C(C2C(O1)NC3=C(N2)C(=O)N=C(N3)N)= S; NC1=NC(=O)C2=C(N[C@@H]3O[C@H](CO[P](O )(O)=O)C(=S)C(=S)[C@@H]3N2)N1 |
PHOSPHORIC ACID MONO-(2-AMINO-4-OXO-5,6-DITHIOXO-1,5,6,7,8A,9,10,10A-OCTAHYDRO-4H-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-7-YLMETHYL) ESTER |
| 29688 | MPO CHEMBL1234443 DB03434 ZINC000002004377 |
0 | C7 H15 N O4 S | InChI=1S/C7H15NO4S/c9-13( 10,11)7-1-2-8-3-5-12-6-4- 8/h1-7H2,(H,9,10,11); DVLFYONBTKHTER-UHFFFAOYSA-N |
O=S(=O)(O)CCCN1CCOCC1; O[S](=O)(=O)CCCN1 CCOCC1; C1COCCN1CCCS(=O)(=O)O |
3[N-MORPHOLINO]PROPANE SULFONIC ACID |
| 29689 | MPP CHEMBL458049 DB04208 ZINC000000106688 |
3 | C11 H14 O4 | InChI=1S/C11H14O4/c1-14-9 -5-3-8(4-6-11(12)13)7-10( 9)15-2/h3,5,7H,4,6H2,1-2H 3,(H,12,13); LHHKQWQTBCTDQM-UHFFFAOYSA-N |
COc1ccc(cc1OC)CCC(=O)O; O=C(O)CCc1cc(OC) c(OC)cc1; COc1ccc(CCC(O)=O)cc1OC |
3-(3,4-DIMETHOXYPHENYL)PROPIONIC ACID |
| 29690 | MPQ ZINC000008076474 |
0 | C9 H11 N O2 | InChI=1S/C9H11NO2/c1-10-8 (9(11)12)7-5-3-2-4-6-7/h2 -6,8,10H,1H3,(H,11,12)/t8 -/m0/s1; HGIPIEYZJPULIQ-QMMMGPOBSA-N |
CN[C@H](C(O)=O)c1ccccc1; O=C(O)C(NC)c1cc ccc1; CNC(c1ccccc1)C(=O)O; CN[C@@H](c1cc ccc1)C(=O)O; CN[CH](C(O)=O)c1ccccc1 |
N-METHYL-ALPHA-PHENYL-GLYCINE; METHYLAMINO-PHENYL-ACETIC ACID |
| 29691 | MPR | 2 | C3 H6 O S | InChI=1S/C3H6OS/c4-2-1-3- 5/h2,5H,1,3H2; BMYLOHDOJPEVOR-UHFFFAOYSA-N |
SCCC=O; C(CS)C=O; O=CCCS | 2-MERCAPTO-PROPION ALDEHYDE |
| 29692 | MPS | 0 | C H5 O2 P | InChI=1/CH5O2P/c1-4(2)3/h 4H,1H3,(H,2,3)/f/h2H; BCDIWLCKOCHCIH-QEZKKOIZCI |
O=P(O)C; C[PH](O)=O; C[P@@H](O)=O; CP(=O )O; C[P@H](=O)O |
METHYLPHOSPHINIC ACID |
| 29693 | MPT CHEMBL358697 ZINC000003860582 |
0 | C3 H6 O2 S | InChI=1S/C3H6O2S/c4-3(5)1 -2-6/h6H,1-2H2,(H,4,5); DKIDEFUBRARXTE-UHFFFAOYSA-N |
OC(=O)CCS; O=C(O)CCS; C(CS)C(=O)O | BETA-MERCAPTOPROPIONIC ACID |
| 29694 | MPU ZINC000017176123 |
1 | C9 H11 N5 O4 | InChI=1S/C9H11N5O4/c10-9- 13-7-5(8(18)14-9)12-3(1-1 1-7)6(17)4(16)2-15/h1,4,6 ,15-17H,2H2,(H3,10,11,13, 14,18)/t4-,6-/m0/s1; BMQYVXCPAOLZOK-NJGYIYPDSA-N |
c1c(nc2c(n1)N=C(NC2=O)N)C(C(CO)O)O; c1c( nc2c(n1)N=C(NC2=O)N)[C@@H]([C@H](CO)O)O; NC1=Nc2ncc(nc2C(=O)N1)[CH](O)[CH](O)CO; NC1=Nc2ncc(nc2C(=O)N1)[C@H](O)[C@@H](O) CO; O=C1c2nc(cnc2N=C(N1)N)C(O)C(O)CO |
D-MONAPTERIN; 2-AMINO-6-((1S,2S)-1,2,3-TRIHYDROXYPROPYL)PTERIDIN-4(3H)-ONE |
| 29695 | MPV CHEMBL1615094 ZINC000000094695 |
8 | C8 H9 N3 S | InChI=1S/C8H9N3S/c1-11-8( 9)5-6(10-11)7-3-2-4-12-7/ h2-5H,9H2,1H3; NFTITKUYTQZKIZ-UHFFFAOYSA-N |
Cn1c(cc(n1)c2cccs2)N; Cn1nc(cc1N)c2sccc2 ; n1n(c(N)cc1c2sccc2)C |
1-methyl-3-(thiophen-2-yl)-1H-pyrazol-5-amine |
| 29696 | MPW CHEMBL1738840 ZINC000035636062 |
2 | C14 H14 N4 O | InChI=1S/C14H14N4O/c1-19- 11-6-8-15-10(9-11)4-5-13- 17-12-3-2-7-16-14(12)18-1 3/h2-3,6-9H,4-5H2,1H3,(H, 16,17,18); YBOCDKFRGBOOFO-UHFFFAOYSA-N |
COc1ccnc(c1)CCc2[nH]c3c(n2)cccn3; COc1cc nc(CCc2[nH]c3ncccc3n2)c1; n1cccc2nc(nc12 )CCc3nccc(OC)c3 |
2-[2-(4-methoxypyridin-2-yl)ethyl]-3H-imidazo[4,5-b]pyridine |
| 29697 | MPX DB08202 ZINC000000467584 |
2 | C12 H19 N5 O2 S2 | InChI=1S/C12H19N5O2S2/c1- 16-6-8-17(9-7-16)15-12(20 )14-10-2-4-11(5-3-10)21(1 3,18)19/h2-5H,6-9H2,1H3,( H2,13,18,19)(H2,14,15,20); BPPLIZHQOIGRPZ-UHFFFAOYSA-N |
CN1CCN(CC1)NC(=S)Nc2ccc(cc2)[S](N)(=O)=O ; CN1CCN(CC1)NC(=S)Nc2ccc(cc2)S(=O)(=O)N ; S=C(NN1CCN(CC1)C)Nc2ccc(cc2)S(=O)(=O)N |
4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)BENZENESULFONAMIDE |
| 29698 | MPY ZINC000033295980 |
6 | C28 H31 N7 O2 | InChI=1S/C28H31N7O2/c1-4- 19-7-6-8-20(5-2)25(19)29- 28(37)35-17-23-24(18-35)3 1-32-26(23)30-27(36)21-9- 11-22(12-10-21)34-15-13-3 3(3)14-16-34/h6-12,17-18H ,4-5,13-16H2,1-3H3,(H,29, 37)/b30-26+; WUWKQGPEIAHGLN-URGPHPNLSA-N |
CCc1cccc(c1NC(=O)n2cc3c(c2)N=NC3=NC(=O)c 4ccc(cc4)N5CCN(CC5)C)CC; CCc1cccc(c1NC(= O)n2cc\3c(c2)N=N/C3=N/C(=O)c4ccc(cc4)N5C CN(CC5)C)CC; O=C(Nc1c(cccc1CC)CC)n5cc4c( N=N/C4=N/C(=O)c2ccc(cc2)N3CCN(C)CC3)c5; CCc1cccc(CC)c1NC(=O)n2cc3N=NC(=NC(=O)c4c cc(cc4)N5CCN(C)CC5)c3c2 |
(3E)-N-(2,6-DIETHYLPHENYL)-3-{[4-(4-METHYLPIPERAZIN-1-YL)BENZOYL]IMINO}PYRROLO[3,4-C]PYRAZOLE-5(3H)-CARBOXAMIDE |
| 29699 | MPZ CHEMBL56904 DB04739 ZINC000022794841 |
1 | C28 H29 N7 O | InChI=1S/C28H29N7O/c1-34- 14-16-35(17-15-34)20-21-7 -9-22(10-8-21)27(36)31-24 -5-2-6-25(18-24)32-28-30- 13-11-26(33-28)23-4-3-12- 29-19-23/h2-13,18-19H,14- 17,20H2,1H3,(H,31,36)(H,3 0,32,33); JHMBUEWQJDGKGS-UHFFFAOYSA-N |
CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3cccc(c3)Nc 4nccc(n4)c5cccnc5; CN1CCN(CC1)Cc2ccc(cc2 )C(=O)Nc3cccc(Nc4nccc(n4)c5cccnc5)c3; O= C(Nc3cccc(Nc2nc(c1cccnc1)ccn2)c3)c4ccc(c c4)CN5CCN(CC5)C |
4-[(4-METHYLPIPERAZIN-1-YL)METHYL]-N-{3-[(4-PYRIDIN-3-YLPYRIMIDIN-2-YL)AMINO]PHENYL}BENZAMIDE; 4-[(4-METHYL-1-PIPERAZINYL)METHYL]-N-[3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-BENZAMIDE |
| 29700 | MQ0 CHEMBL42312 ZINC000006578882 |
3 | C24 H20 N4 | InChI=1S/C24H20N4/c25-17- 23-24(21-13-7-8-14-22(21) 27-28-23)26-16-15-20(18-9 -3-1-4-10-18)19-11-5-2-6- 12-19/h1-14,20H,15-16H2,( H,26,27); OKYZTEUAKHHRRB-UHFFFAOYSA-N |
N#Cc1nnc2ccccc2c1NCCC(c3ccccc3)c4ccccc4; c1ccc(cc1)C(CCNc2c3ccccc3nnc2C#N)c4cccc c4 |
4-(3,3-diphenylpropylamino)cinnoline-3-carbonitrile |
| 29701 | MQ1 DB02402 ZINC000012502021 |
2 | C15 H14 N4 O2 | InChI=1S/C15H14N4O2/c1-20 -9-5-7-10(8-6-9)21-12-4-2 -3-11-13(12)14(16)19-15(1 7)18-11/h2-8H,1H3,(H4,16, 17,18,19); CPZJZAIZIMCJRC-UHFFFAOYSA-N |
COc1ccc(cc1)Oc2cccc3c2c(nc(n3)N)N; COc1c cc(Oc2cccc3nc(N)nc(N)c23)cc1; n3c2c(c(Oc 1ccc(OC)cc1)ccc2)c(nc3N)N |
5-(4-METHOXYPHENOXY)-2,4-QUINAZOLINEDIAMINE |
| 29702 | MQ2 | 2 | C25 H32 Br N3 O2 | InChI=1S/C25H32BrN3O2/c1- 3-25(4-2,19-30)24(31)27-2 3-7-5-6-21(16-23)18-29-14 -12-28(13-15-29)17-20-8-1 0-22(26)11-9-20/h5-11,16, 19H,3-4,12-15,17-18H2,1-2 H3,(H,27,31); LULPAFAMHVUJQY-UHFFFAOYSA-N |
CCC(CC)(C=O)C(=O)Nc1cccc(c1)CN2CCN(CC2)C c3ccc(cc3)Br; CCC(CC)(C=O)C(=O)Nc1cccc(C N2CCN(CC2)Cc3ccc(Br)cc3)c1 |
~{N}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-ethyl-2-methanoyl-butanamide |
| 29703 | MQ3 | 1 | C15 H22 N2 O | InChI=1S/C15H22N2O/c1-11- 8-9-16-10-14(11)17-15(18) 12(2)13-6-4-3-5-7-13/h8-1 0,12-13H,3-7H2,1-2H3,(H,1 7,18)/t12-/m1/s1; KMBBZQXTAKMYIS-GFCCVEGCSA-N |
Cc1ccncc1NC(=O)C(C)C2CCCCC2; O=C(Nc1cncc c1C)C(C)C1CCCCC1; C[C@H](C1CCCCC1)C(=O)N c2cnccc2C; Cc1ccncc1NC(=O)[C@H](C)C2CCCC C2; C[CH](C1CCCCC1)C(=O)Nc2cnccc2C |
(2R)-2-cyclohexyl-N-(4-methylpyridin-3-yl)propanamide |
| 29704 | MQ4 | 3 | C9 H10 F3 N O3 | InChI=1S/C9H10F3NO3/c10-9 (11,12)6(3-14)5-1-4(8(15) 16)2-7(5)13/h3-4,6H,1-2,1 3H2,(H,15,16)/t4-,6+/m0/s 1; FRXHJQNUUVTCON-UJURSFKZSA-N |
NC1=C(C[CH](C1)C(O)=O)[CH](C=O)C(F)(F)F; NC1=C(C[C@@H](C1)C(O)=O)[C@@H](C=O)C(F) (F)F; C(C(C=O)C=1CC(CC=1N)C(=O)O)(F)(F)F ; C1[C@@H](CC(=C1[C@@H](C=O)C(F)(F)F)N)C (=O)O; C1C(CC(=C1C(C=O)C(F)(F)F)N)C(=O)O |
(1S)-3-amino-4-[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl]cyclopent-3-ene-1-carboxylic acid |
| 29705 | MQ6 ZINC000021992892 |
0 | C28 H37 N O9 | InChI=1S/C28H37NO9/c1-26( 2,32)8-9-28(33,15-22(30)3 5-4)25(31)38-24-21(34-3)1 4-27-7-5-10-29(27)11-6-17 -12-19-20(37-16-36-19)13- 18(17)23(24)27/h12-14,23- 24,32-33H,5-11,15-16H2,1- 4H3/t23-,24-,27+,28+/m1/s 1; HAVJATCHLFRDHY-ZBVBGGFBSA-N |
COC(=O)C[C@@](O)(CCC(C)(C)O)C(=O)O[C@H]1 [C@H]2c3cc4OCOc4cc3CCN5CCC[C@]25C=C1OC; CC(C)(CC[C@](CC(=O)OC)(C(=O)O[C@H]1[C@H] 2c3cc4c(cc3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O )O; CC(C)(CCC(CC(=O)OC)(C(=O)OC1C2c3cc4c (cc3CCN5C2(CCC5)C=C1OC)OCO4)O)O; COC(=O) C[C](O)(CCC(C)(C)O)C(=O)O[CH]1[CH]2c3cc4 OCOc4cc3CCN5CCC[C]25C=C1OC; O=C(OC)CC(O) (CCC(C)(C)O)C(=O)OC1C2c3cc4OCOc4cc3CCN3C CCC23C=C1OC |
Harringtonine; (9R)-O~3~-[(2S)-2,5-dihydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhexanoyl]cephalotaxine |
| 29706 | MQ7 CHEMBL1230575 DB13075 ZINC000058638423 |
85 | C46 H64 O2 | InChI=1S/C46H64O2/c1-34(2 )18-12-19-35(3)20-13-21-3 6(4)22-14-23-37(5)24-15-2 5-38(6)26-16-27-39(7)28-1 7-29-40(8)32-33-42-41(9)4 5(47)43-30-10-11-31-44(43 )46(42)48/h10-11,18,20,22 ,24,26,28,30-32H,12-17,19 ,21,23,25,27,29,33H2,1-9H 3/b35-20+,36-22+,37-24+,3 8-26+,39-28+,40-32+; RAKQPZMEYJZGPI-LJWNYQGCSA-N |
CC1=C(C(=O)c2ccccc2C1=O)C\C=C(/C)\CC\C=C (/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC \C=C(/C)\CCC=C(C)C; CC(C)=CCCC(C)=CCCC(C )=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C (C)C(=O)c2ccccc2C1=O; O=C2c1c(cccc1)C(=O )C(=C2C)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\ C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C; CC(C)=CCCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC (/C)=C/CCC(/C)=C/CCC(/C)=C/CC1=C(C)C(=O) c2ccccc2C1=O; CC1=C(C(=O)c2ccccc2C1=O)CC =C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC =C(C)CCC=C(C)C |
MENAQUINONE-7 |
| 29707 | MQ8 ZINC000098209186 |
54 | C51 H72 O2 | InChI=1S/C51H72O2/c1-38(2 )20-13-21-39(3)22-14-23-4 0(4)24-15-25-41(5)26-16-2 7-42(6)28-17-29-43(7)30-1 8-31-44(8)32-19-33-45(9)3 6-37-47-46(10)50(52)48-34 -11-12-35-49(48)51(47)53/ h11-12,20,22,24,26,28,30, 32,34-36H,13-19,21,23,25, 27,29,31,33,37H2,1-10H3/b 39-22+,40-24+,41-26-,42-2 8+,43-30+,44-32+,45-36+; LXKDFTDVRVLXFY-ACMRXAIVSA-N |
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC CC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)c2cc ccc2C1=O; CC(C)=CCC/C(C)=C/CCC(/C)=C/CCC (\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC (/C)=C/CC1=C(C)C(=O)c2ccccc2C1=O; CC1=C( C(=O)c2ccccc2C1=O)C\C=C(/C)\CC\C=C(/C)\C C\C=C(/C)\CC\C=C(/C)\CC\C=C(\C)/CCC=C(C) CC\C=C(/C)\CCC=C(C)C; CC1=C(C(=O)c2ccccc 2C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC =C(C)CCC=C(C)CCC=C(C)CCC=C(C)C; O=C2c1c( cccc1)C(=O)C(=C2C)C\C=C(/C)CC\C=C(/C)CC\ C=C(/C)CC\C=C(/C)CC/C=C(/C)CC\C=C(/C)CC\ C=C(/C)CC\C=C(/C)C |
MENAQUINONE 8; 2-METHYL-3-(3,7,11,15,19,23,27,31-OCTAMETHYL-DOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL)-[1,4]NAPTHOQUINONE |
| 29708 | MQ9 ZINC000098209188 |
274 | C56 H80 O2 | InChI=1S/C56H80O2/c1-42(2 )22-14-23-43(3)24-15-25-4 4(4)26-16-27-45(5)28-17-2 9-46(6)30-18-31-47(7)32-1 9-33-48(8)34-20-35-49(9)3 6-21-37-50(10)40-41-52-51 (11)55(57)53-38-12-13-39- 54(53)56(52)58/h12-13,22, 24,26,28,30,32,34,36,38-4 0H,14-21,23,25,27,29,31,3 3,35,37,41H2,1-11H3/b43-2 4+,44-26-,45-28+,46-30+,4 7-32+,48-34+,49-36+,50-40 +; WCRXHNIUHQUASO-ABFXHILCSA-N |
CC1=C(C(=O)c2ccccc2C1=O)CC=C(C)CCC=C(C)C CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C CC=C(C)CCC=C(C)C; CC(C)=CCCC(/C)=C/CCC(\ C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/ C)=C/CCC(/C)=C/CCC(/C)=C/CC1=C(C)C(=O)c2 ccccc2C1=O; CC1=C(C(=O)c2ccccc2C1=O)C\C= C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\C C\C=C(/C)\CC\C=C(/C)\CC\C=C(\C)/CC\C=C(/ C)\CCC=C(C)C; O=C2c1c(cccc1)C(=O)C(=C2C) C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C C\C=C(/C)CC\C=C(/C)CC/C=C(/C)CC\C=C(/C)C C\C=C(/C)C; CC(C)=CCCC(C)=CCCC(C)=CCCC(C )=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C )=CCC1=C(C)C(=O)c2ccccc2C1=O |
MENAQUINONE-9 |
| 29709 | MQA CHEMBL298359 ZINC000038144766 |
5 | C16 H19 N3 O6 | InChI=1S/C16H19N3O6/c1-6- 11(20)10-9(12(21)13(6)23- 2)7(5-25-15(17)22)16(24-3 )14-8(18-14)4-19(10)16/h7 -8,14,18H,4-5H2,1-3H3,(H2 ,17,22)/t7-,8+,14+,16-/m1 /s1; HYFMSAFINFJTFH-NGSRAFSJSA-N |
CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O) N)OC)N4)OC; O=C1C2=C(C(=O)C(OC)=C1C)C(C4 (OC)N2CC3NC34)COC(=O)N; COC1=C(C)C(=O)C2 =C([CH](COC(N)=O)[C]3(OC)[CH]4N[CH]4CN23 )C1=O; CC1=C(C(=O)C2=C(C1=O)[N@@]3C[C@H] 4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)OC; COC1=C(C)C(=O)C2=C([C@@H](COC(N)=O)[C@@ ]3(OC)[C@H]4N[C@H]4CN23)C1=O |
[(1aS,8S,8aR,8bS)-6,8a-dimethoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate; Mitomycin A |
| 29710 | MQB ZINC000002599099 |
1 | C10 H8 O3 | InChI=1S/C10H8O3/c11-10(1 2)5-7-6-13-9-4-2-1-3-8(7) 9/h1-4,6H,5H2,(H,11,12); QWMVFCMIUUHJDH-UHFFFAOYSA-N |
OC(=O)Cc1coc2ccccc12; c1ccc2c(c1)c(co2)C C(=O)O |
2-(1-benzofuran-3-yl)ethanoic acid |
| 29711 | MQC | 0 | C18 H18 N4 O | InChI=1S/C18H18N4O/c1-11- 8-17(22-13-4-3-5-14(10-13 )23-2)15-9-12(18(19)20)6- 7-16(15)21-11/h3-10H,1-2H 3,(H3,19,20)(H,21,22); FPVZIQCHGNLJIP-UHFFFAOYSA-N |
N=C(/N)c2cc1c(cc(nc1cc2)C)Nc3cccc(c3)OC; Cc1cc(c2cc(ccc2n1)C(=N)N)Nc3cccc(c3)OC; [H]/N=C(\c1ccc2c(c1)c(cc(n2)C)Nc3cccc(c 3)OC)/N; COc1cccc(Nc2cc(C)nc3ccc(cc23)C( N)=N)c1 |
4-[(3-methoxyphenyl)amino]-2-methylquinoline-6-carboximidamide |
| 29712 | MQD DB01881 |
2 | C6 H14 O3 | InChI=1S/C6H14O3/c1-5(8)3 -6(2,9)4-7/h5,7-9H,3-4H2, 1-2H3/t5-,6-/m0/s1; OMXLSJPESIOAGG-WDSKDSINSA-N |
CC(CC(C)(CO)O)O; C[CH](O)C[C](C)(O)CO; O C(C)CC(O)(C)CO; C[C@@H](C[C@@](C)(CO)O)O ; C[C@H](O)C[C@](C)(O)CO |
2-METHYLPENTANE-1,2,4-TRIOL |
| 29713 | MQE ZINC000150341901 |
37 | C66 H96 O2 | InChI=1S/C66H96O2/c1-50(2 )26-16-27-51(3)28-17-29-5 2(4)30-18-31-53(5)32-19-3 3-54(6)34-20-35-55(7)36-2 1-37-56(8)38-22-39-57(9)4 0-23-41-58(10)42-24-43-59 (11)44-25-45-60(12)48-49- 62-61(13)65(67)63-46-14-1 5-47-64(63)66(62)68/h14-1 5,26,28,30,32,34,36,38,40 ,42,44,46-48H,16-25,27,29 ,31,33,35,37,39,41,43,45, 49H2,1-13H3/b51-28+,52-30 +,53-32+,54-34+,55-36+,56 -38+,57-40+,58-42+,59-44+ ,60-48+; YYDMANIEKFAEJC-RYZSZPJESA-N |
C(\C(=C\CC/C(C)=C/CC\C(=C\CC\C(=C\CC/C(C )=C/CC1=C(C(c2c(C1=O)cccc2)=O)C)C)C)C)C/ C=C(/CC\C=C(\CC/C=C(/CC\C=C(\CC\C=C(\CC\ C=C(\C)C)C)C)C)C)C; CC1=C(C(=O)c2ccccc2C 1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C (C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C (C)CCC=C(C)C; CC1=C(C(=O)c2ccccc2C1=O)C/ C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C) /CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C (\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C; CC (C)=CCC/C(C)=C/CC\C(C)=C\CC/C(C)=C/CC\C( C)=C\CC/C(C)=C/CC\C(C)=C\CC/C(C)=C/CC\C( C)=C\CC\C(C)=C\CC/C(C)=C/CC1=C(C)C(=O)c2 ccccc2C1=O; CC(C)=CCCC(C)=CCCC(C)=CCCC(C )=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C )=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)c2ccccc2 C1=O |
2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,1 4,18,22,26,30,34,38,42-undecaen-1-yl]naphthalene-1,4-dione; Menaquinone 11 |
| 29714 | MQF | 2 | C15 H15 F6 N O3 | InChI=1S/C15H15F6NO3/c16- 14(17,18)7-25-12-9(8-4-2- 1-3-5-8)6-10(13(23)24)11( 22-12)15(19,20)21/h6,8H,1 -5,7H2,(H,23,24); VMXXXSZHNFUKFZ-UHFFFAOYSA-N |
OC(=O)c1cc(C2CCCCC2)c(OCC(F)(F)F)nc1C(F) (F)F; c1c(c(nc(c1C(=O)O)C(F)(F)F)OCC(F)( F)F)C2CCCCC2; FC(F)(F)c1nc(OCC(F)(F)F)c( cc1C(=O)O)C1CCCCC1 |
5-cyclohexyl-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid |
| 29715 | MQG ZINC000584905624 |
6 | C7 H16 N O7 P | InChI=1S/C7H16NO7P/c1-16( 13,14)8-4-6(11)5(10)3(2-9 )15-7(4)12/h3-7,9-12H,2H2 ,1H3,(H2,8,13,14)/t3-,4-, 5-,6-,7-/m1/s1; LKDVLOHRQALDHT-NYMZXIIRSA-N |
C[P](O)(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@ H](O)[C@@H]1O; C[P](O)(=O)N[CH]1[CH](O)O [CH](CO)[CH](O)[CH]1O; CP(=O)(NC1C(C(C(O C1O)CO)O)O)O; CP(=O)(N[C@@H]1[C@H]([C@@H ]([C@H](O[C@H]1O)CO)O)O)O |
2-deoxy-2-{[(S)-hydroxy(methyl)phosphoryl]amino}-beta-D-glucopyranose; ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]-methyl-phosphonamidic acid; 2-deoxy-2-{[(S)-hydroxy(methyl)phosphoryl]amino}-beta-D-glucose; 2-deoxy-2-{[(S)-hydroxy(methyl)phosphoryl]amino}-D-glucose; 2-deoxy-2-{[(S)-hydroxy(methyl)phosphoryl]amino}-glucose |
| 29716 | MQH CHEMBL1256112 ZINC000095544781 |
1 | C42 H62 N8 O7 S | InChI=1S/C42H62N8O7S/c1-2 3(2)30-36(53)49-33(41(5,6 )7)35(44-22-28(51)50-19-1 7-24(3)32(50)38(55)46-30) 48-34(42(8,9)10)39(56)47- 31(25(4)26-15-13-12-14-16 -26)37(54)45-27(21-29(52) 57-11)40-43-18-20-58-40/h 12-16,18,20,23-25,27,30-3 4H,17,19,21-22H2,1-11H3,( H,44,48)(H,45,54)(H,46,55 )(H,47,56)(H,49,53)/t24-, 25+,27-,30+,31+,32+,33-,3 4-/m1/s1; KSIZLOPUXFSFNR-XZNJZDOZSA-N |
C[C@@H]1CCN2[C@@H]1C(=O)N[C@H](C(=O)N[C@ H](/C(=N\[C@H](C(=O)N[C@@H]([C@@H](C)c3c cccc3)C(=O)N[C@H](CC(=O)OC)c4nccs4)C(C)( C)C)/NCC2=O)C(C)(C)C)C(C)C; COC(=O)C[CH] (NC(=O)[CH](NC(=O)[CH](N=C1NCC(=O)N2CC[C H](C)[CH]2C(=O)N[CH](C(C)C)C(=O)N[CH]1C( C)(C)C)C(C)(C)C)[CH](C)c3ccccc3)c4sccn4; COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H ](N=C1NCC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C @@H](C(C)C)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C )[C@@H](C)c3ccccc3)c4sccn4; CC1CCN2C1C(= O)NC(C(=O)NC(C(=NC(C(=O)NC(C(C)c3ccccc3) C(=O)NC(CC(=O)OC)c4nccs4)C(C)(C)C)NCC2=O )C(C)(C)C)C(C)C |
Bottromycin A2 |
| 29717 | MQI ZINC000150344661 |
0 | C10 H9 N O2 S | InChI=1S/C10H9NO2S/c1-7-5 -8-3-2-4-9(14(12)13)10(8) 11-6-7/h2-6,14H,1H3; RPLVDIXQTLHWEQ-UHFFFAOYSA-N |
Cc1cc2cccc(c2nc1)S(=O)=O; Cc1cnc2c(cccc2 [SH](=O)=O)c1; O=S(=O)c1cccc2cc(cnc12)C |
8-HYDROSULFONYL-2-METHYLQUINOLINE |
| 29718 | MQJ CHEMBL4470091 |
1 | C17 H13 F N2 O3 S | InChI=1S/C17H13FN2O3S/c18 -16-8-4-3-7-15(16)17(21)1 9-20-24(22,23)14-10-9-12- 5-1-2-6-13(12)11-14/h1-11 ,20H,(H,19,21); CMGWGSMHPCWLOH-UHFFFAOYSA-N |
Fc1ccccc1C(=O)NN[S](=O)(=O)c2ccc3ccccc3c 2; C(=O)(c1ccccc1F)NNS(=O)(=O)c3cc2ccccc 2cc3; c1ccc2cc(ccc2c1)S(=O)(=O)NNC(=O)c3 ccccc3F |
2-fluoro-N'-[(naphthalen-2-yl)sulfonyl]benzohydrazide |
| 29719 | MQM | 2 | C18 H18 Cl2 N6 | InChI=1S/C18H18Cl2N6/c19- 13-2-1-3-14(20)15(13)12-6 -11-8-23-18(22)25-16(11)2 4-17(12)26-5-4-10(7-21)9- 26/h1-3,6,8,10H,4-5,7,9,2 1H2,(H2,22,23,24,25)/t10- /m0/s1; ANABJNVAYVFJHB-JTQLQIEISA-N |
NC[C@@H]1CCN(C1)c2nc3nc(N)ncc3cc2c4c(Cl) cccc4Cl; c42c(cc(c1c(Cl)cccc1Cl)c(n2)N3C C(CC3)CN)cnc(n4)N; NC[CH]1CCN(C1)c2nc3nc (N)ncc3cc2c4c(Cl)cccc4Cl; c1cc(c(c(c1)Cl )c2cc3cnc(nc3nc2N4CCC(C4)CN)N)Cl; c1cc(c (c(c1)Cl)c2cc3cnc(nc3nc2N4CC[C@H](C4)CN) N)Cl |
7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine |
| 29720 | MQN CHEMBL1399676 ZINC000000052868 |
0 | C10 H10 N2 | InChI=1S/C10H10N2/c1-7-2- 3-8-6-9(11)4-5-10(8)12-7/ h2-6H,11H2,1H3; TYJFYUVDUUACKX-UHFFFAOYSA-N |
n1c(ccc2cc(ccc12)N)C; Cc1ccc2cc(ccc2n1)N ; Cc1ccc2cc(N)ccc2n1 |
2-methylquinolin-6-amine |
| 29721 | MQO ZINC000000367581 |
1 | C11 H11 N O2 | InChI=1S/C11H11NO2/c1-7-5 -8-9(13)3-4-12-11(8)10(6- 7)14-2/h3-6H,1-2H3,(H,12, 13); GGLHKVAEYHPPGB-UHFFFAOYSA-N |
COc1cc(C)cc2C(=O)C=CNc12; COc1cc(C)cc2C( C=CNc12)=O; Cc1cc2c(c(c1)OC)NC=CC2=O |
8-methoxy-6-methylquinolin-4(1H)-one |
| 29722 | MQP | 12 | C44 H28 Fe N4 | InChI=1S/C44H28N4.Fe/c1-5 -13-29(14-6-1)41-33-21-23 -35(45-33)42(30-15-7-2-8- 16-30)37-25-27-39(47-37)4 4(32-19-11-4-12-20-32)40- 28-26-38(48-40)43(31-17-9 -3-10-18-31)36-24-22-34(4 1)46-36;/h1-28H;/q-2;+2/b 41-33-,41-34-,42-35-,42-3 7-,43-36-,43-38-,44-39-,4 4-40-;; ZWYCMWUUWAFXIA-DAJBKUBHSA-N |
c1c(cccc1)C3=C2N5C(C=C2)=C(C%11=N7C(=C(c 9n6c(C(=C4N(=C3C=C4)[Fe]567)c8ccccc8)cc9 )c%10ccccc%10)C=C%11)c%12ccccc%12; c1ccc (cc1)C2=C3C=CC4=[N]3[Fe]56n7c2ccc7C(=C8[ N]5=C(C=C8)C(=C9N6C(=C4c1ccccc1)C=C9)c1c cccc1)c1ccccc1; [Fe]1N2C3=C(c4ccccc4)C5= NC(=C(c6ccccc6)c7ccc(n17)C(=C8C=CC(=N8)C (=C2C=C3)c9ccccc9)c%10ccccc%10)C=C5 |
[5,10,15,20-tetraphenylporphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]iron; Fe-5,10,15,20-Tetraphenylporphyrin |
| 29723 | MQQ ZINC000024803340 |
1 | C32 H39 N3 O7 S2 | InChI=1S/C32H39N3O7S2/c36 -31(30(34-32(37)35-20-22- 42-23-21-35)19-25-44(40,4 1)29-14-8-3-9-15-29)33-27 (17-16-26-10-4-1-5-11-26) 18-24-43(38,39)28-12-6-2- 7-13-28/h1-15,27,30H,16-2 5H2,(H,33,36)(H,34,37)/t2 7-,30-/m0/s1; UBNUVKZLXUKEGC-FIBWVYCGSA-N |
O=C(N[CH](CCc1ccccc1)CC[S](=O)(=O)c2cccc c2)[CH](CC[S](=O)(=O)c3ccccc3)NC(=O)N4CC OCC4; c1ccc(cc1)CCC(CCS(=O)(=O)c2ccccc2) NC(=O)C(CCS(=O)(=O)c3ccccc3)NC(=O)N4CCOC C4; c1ccc(cc1)CC[C@@H](CCS(=O)(=O)c2cccc c2)NC(=O)[C@H](CCS(=O)(=O)c3ccccc3)NC(=O )N4CCOCC4; O=C(NC(C(=O)NC(CCS(=O)(=O)c1c cccc1)CCc2ccccc2)CCS(=O)(=O)c3ccccc3)N4C COCC4; O=C(N[C@@H](CCc1ccccc1)CC[S](=O)( =O)c2ccccc2)[C@H](CC[S](=O)(=O)c3ccccc3) NC(=O)N4CCOCC4 |
N-[(1S)-1-[({(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]PROPYL}AMINO)CARBONYL]-3-(PHENYLSULFONYL)PROPYL]MORPHOLINE-4-CARBOXAMIDE |
| 29724 | MQR | 1 | C15 H17 N3 O | InChI=1S/C15H17N3O/c1-11- 3-2-8-18(10-11)15(19)12-4 -5-13-14(9-12)17-7-6-16-1 3/h4-7,9,11H,2-3,8,10H2,1 H3/t11-/m1/s1; HFURVWIZXOIASJ-LLVKDONJSA-N |
CC1CCCN(C1)C(=O)c2ccc3c(c2)nccn3; O=C(c2 cc1nccnc1cc2)N3CCCC(C)C3; C[C@@H]1CCCN(C 1)C(=O)c2ccc3c(c2)nccn3; C[CH]1CCCN(C1)C (=O)c2ccc3nccnc3c2; C[C@@H]1CCCN(C1)C(=O )c2ccc3nccnc3c2 |
[(3R)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone |
| 29725 | MQS | 2 | C15 H17 N3 O | InChI=1S/C15H17N3O/c1-11- 3-2-8-18(10-11)15(19)12-4 -5-13-14(9-12)17-7-6-16-1 3/h4-7,9,11H,2-3,8,10H2,1 H3/t11-/m0/s1; HFURVWIZXOIASJ-NSHDSACASA-N |
CC1CCCN(C1)C(=O)c2ccc3c(c2)nccn3; O=C(c2 cc1nccnc1cc2)N3CCCC(C)C3; C[CH]1CCCN(C1) C(=O)c2ccc3nccnc3c2; C[C@H]1CCCN(C1)C(=O )c2ccc3c(c2)nccn3; C[C@H]1CCCN(C1)C(=O)c 2ccc3nccnc3c2 |
[(3S)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone |
| 29726 | MQT CHEMBL471376 ZINC000040395187 |
2 | C17 H22 O8 | InChI=1S/C17H22O8/c1-9-4- 6-11(7-5-9)16(21)25-14-13 (20)12(8-18)24-17(22-3)15 (14)23-10(2)19/h4-7,12-15 ,17-18,20H,8H2,1-3H3/t12- ,13+,14+,15+,17-/m1/s1; IYJMKTZAMJWCQH-JLHDYFKBSA-N |
CO[CH]1O[CH](CO)[CH](O)[CH](OC(=O)c2ccc( C)cc2)[CH]1OC(C)=O; O=C(OC1C(O)C(OC(OC)C 1OC(=O)C)CO)c2ccc(cc2)C; CO[C@@H]1O[C@H] (CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@ H]1OC(C)=O; Cc1ccc(cc1)C(=O)O[C@H]2[C@H] ([C@H](O[C@H]([C@H]2OC(=O)C)OC)CO)O; Cc1 ccc(cc1)C(=O)OC2C(C(OC(C2OC(=O)C)OC)CO)O |
methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-beta-D-talopyranoside; methyl 6-deoxy-1-seleno-beta-L-galactopyranoside; methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-beta-D-taloside; methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-D-taloside; methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-taloside |
| 29727 | MQU DB08203 ZINC000002047733 |
2 | C15 H19 N5 O2 | InChI=1S/C15H19N5O2/c1-21 -7-9(8-22-2)20-6-5-10-12( 20)4-3-11-13(10)14(16)19- 15(17)18-11/h3-6,9H,7-8H2 ,1-2H3,(H4,16,17,18,19); MQTGHZCEDQNMOZ-UHFFFAOYSA-N |
COCC(COC)n1ccc2c1ccc3c2c(nc(n3)N)N; COCC (COC)n1ccc2c1ccc3nc(N)nc(N)c23; n3c2ccc1 c(ccn1C(COC)COC)c2c(nc3N)N |
7-[2-METHOXY-1-(METHOXYMETHYL)ETHYL]-7H-PYRROLO[3,2-F] QUINAZOLINE-1,3-DIAMINE |
| 29728 | MQV CHEMBL4453148 |
1 | C23 H20 Cl N7 | InChI=1S/C23H20ClN7/c24-1 8-5-1-4-14(12-3-2-6-27-8- 12)19(18)15-7-13-9-28-23( 26)30-21(13)29-22(15)31-1 0-16-17(11-31)20(16)25/h1 -9,16-17,20H,10-11,25H2,( H2,26,28,29,30)/t16-,17+, 20+; HVHSJCXSXVCTSR-YRWFTTLQSA-N |
NC1[CH]2CN(C[CH]12)c3nc4nc(N)ncc4cc3c5c( Cl)cccc5c6cccnc6; NC1[C@H]2CN(C[C@@H]12) c3nc4nc(N)ncc4cc3c5c(Cl)cccc5c6cccnc6; c 1cc(c(c(c1)Cl)c2cc3cnc(nc3nc2N4C[C@@H]5[ C@H](C4)C5N)N)c6cccnc6; C2C1C(N)C1CN2c4n c3nc(N)ncc3cc4c5c(Cl)cccc5c6cnccc6; c1cc (c(c(c1)Cl)c2cc3cnc(nc3nc2N4CC5C(C4)C5N) N)c6cccnc6 |
7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-[2-chloro-6-(pyridin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-2-amine |
| 29729 | MQW | 1 | C38 H54 N8 O9 S | InChI=1S/C38H54N8O9S/c1-1 9(2)29-32(39-17-27(47)46- 14-10-13-26(46)34(51)45-3 1(21(5)6)36(53)44-29)43-3 0(20(3)4)35(52)40-23(15-2 2-11-8-7-9-12-22)33(50)41 -24(16-28(48)49)37-42-25( 18-56-37)38(54)55/h7-9,11 -12,19-21,23-26,29-31H,10 ,13-18H2,1-6H3,(H,39,43)( H,40,52)(H,41,50)(H,44,53 )(H,45,51)(H,48,49)(H,54, 55)/t23-,24+,25-,26-,29-, 30-,31-/m0/s1; PXXAKUWJCGKVNK-JQXGNVTOSA-N |
CC(C)C1C(=O)NC(C(=NCC(=O)N2CCCC2C(=O)N1) NC(C(C)C)C(=O)NC(Cc3ccccc3)C(=O)NC(CC(=O )O)C4=NC(CS4)C(=O)O)C(C)C; CC(C)[CH]1NC( =O)[CH]2CCCN2C(=O)CN=C(N[CH](C(C)C)C(=O) N[CH](Cc3ccccc3)C(=O)N[CH](CC(O)=O)C4=N[ CH](CS4)C(O)=O)[CH](NC1=O)C(C)C; CC(C)[C @@H]1NC(=O)[C@@H]2CCCN2C(=O)CN=C(N[C@@H] (C(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H ](CC(O)=O)C4=N[C@@H](CS4)C(O)=O)[C@@H](N C1=O)C(C)C; CC(C)[C@H]1C(=O)N[C@H](/C(=N /CC(=O)N2CCC[C@H]2C(=O)N1)/N[C@@H](C(C)C )C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](CC(= O)O)C4=N[C@@H](CS4)C(=O)O)C(C)C |
(4~{R})-2-[(1~{R})-1-[[(2~{S})-2-[[(2~{S})-3-methyl-2-[[(4~{Z},6~{S},9~{S},12~{S})-2,8,11-tris(oxidanylidene)-6,9-di(propan-2-yl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]butanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-3-oxidanylidene-propyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid |
| 29730 | MQX | 1 | C34 H39 F2 N4 O8 P S | InChI=1S/C34H39F2N4O8PS/c 1-33(2,3)29(37-30(42)27-1 9-21-17-22(8-11-26(21)50- 27)34(35,36)49(45,46)47)3 2(44)40-14-6-7-24(40)31(4 3)39(15-12-28(41)38(4)5)2 3-9-10-25-20(18-23)13-16- 48-25/h8-11,13,16-19,24,2 9H,6-7,12,14-15H2,1-5H3,( H,37,42)(H2,45,46,47)/t24 -,29+/m0/s1; UTADYHXHDMKUES-PWUYWRBVSA-N |
CN(C)C(=O)CCN(c1cc2ccoc2cc1)C(=O)C1CCCN1 C(=O)C(NC(=O)c1cc2cc(ccc2s1)C(F)(F)P(=O) (O)O)C(C)(C)C; CN(C)C(=O)CCN(C(=O)[CH]1C CCN1C(=O)[CH](NC(=O)c2sc3ccc(cc3c2)C(F)( F)[P](O)(O)=O)C(C)(C)C)c4ccc5occc5c4; CC (C)(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N(CCC( =O)N(C)C)c2ccc3c(c2)cco3)NC(=O)c4cc5cc(c cc5s4)C(F)(F)P(=O)(O)O; CC(C)(C)C(C(=O)N 1CCCC1C(=O)N(CCC(=O)N(C)C)c2ccc3c(c2)cco 3)NC(=O)c4cc5cc(ccc5s4)C(F)(F)P(=O)(O)O; CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@ @H](NC(=O)c2sc3ccc(cc3c2)C(F)(F)[P](O)(O )=O)C(C)(C)C)c4ccc5occc5c4 |
N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(1-benzofuran-5-yl)-N,N-dimethyl-beta-alaninamide |
| 29731 | MQY CHEMBL1738841 ZINC000066157050 |
1 | C21 H16 F3 N3 O4 S | InChI=1S/C21H16F3N3O4S/c1 -13-19(28)27(15-6-8-16(9- 7-15)32(30,31)21(22,23)24 )20(29)26(13)12-14-10-11- 25-18-5-3-2-4-17(14)18/h2 -11,13H,12H2,1H3/t13-/m0/ s1; GKQIKYWYJQQLLD-ZDUSSCGKSA-N |
CC1C(=O)N(C(=O)N1Cc2ccnc3c2cccc3)c4ccc(c c4)S(=O)(=O)C(F)(F)F; C[C@H]1C(=O)N(C(=O )N1Cc2ccnc3c2cccc3)c4ccc(cc4)S(=O)(=O)C( F)(F)F; C[C@@H]1N(Cc2ccnc3ccccc23)C(=O)N (C1=O)c4ccc(cc4)[S](=O)(=O)C(F)(F)F; C[C H]1N(Cc2ccnc3ccccc23)C(=O)N(C1=O)c4ccc(c c4)[S](=O)(=O)C(F)(F)F; FC(F)(F)S(=O)(=O )c4ccc(N3C(=O)N(Cc1ccnc2c1cccc2)C(C3=O)C )cc4 |
(5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-{4-[(trifluoromethyl)sulfonyl]phenyl}imidazolidine-2,4-dione |
| 29732 | MQZ | 1 | C42 H62 N8 O8 S2 | InChI=1S/C42H62N8O8S2/c1- 24-16-19-50-29(51)23-44-3 5(33(41(3,4)5)49-36(53)27 (17-21-60(10)57)45-38(55) 32(24)50)48-34(42(6,7)8)3 9(56)47-31(25(2)26-14-12- 11-13-15-26)37(54)46-28(2 2-30(52)58-9)40-43-18-20- 59-40/h11-15,18,20,24-25, 27-28,31-34H,16-17,19,21- 23H2,1-10H3,(H,44,48)(H,4 5,55)(H,46,54)(H,47,56)(H ,49,53)/t24-,25+,27+,28-, 31+,32+,33-,34-,60?/m1/s1; KLEHJGAXZNKYKR-DXPHEUDUSA-N |
C[C@@H]1CCN2[C@@H]1C(=O)N[C@H](C(=O)N[C@ H](/C(=N\[C@H](C(=O)N[C@@H]([C@@H](C)c3c cccc3)C(=O)N[C@H](CC(=O)OC)c4nccs4)C(C)( C)C)/NCC2=O)C(C)(C)C)CCS(=O)C; COC(=O)C[ CH](NC(=O)[CH](NC(=O)[CH](N=C1NCC(=O)N2C C[CH](C)[CH]2C(=O)N[CH](CC[S](C)=O)C(=O) N[CH]1C(C)(C)C)C(C)(C)C)[CH](C)c3ccccc3) c4sccn4; CC1CCN2C1C(=O)NC(C(=O)NC(C(=NC( C(=O)NC(C(C)c3ccccc3)C(=O)NC(CC(=O)OC)c4 nccs4)C(C)(C)C)NCC2=O)C(C)(C)C)CCS(=O)C; COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H ](N=C1NCC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C @@H](CC[S@@](C)=O)C(=O)N[C@H]1C(C)(C)C)C (C)(C)C)[C@@H](C)c3ccccc3)c4sccn4 |
Bottromycin A2 derivative |
| 29733 | MR0 CHEMBL396765 ZINC000016052353 |
3 | C33 H40 F2 N4 O5 | InChI=1S/C33H40F2N4O5/c1- 4-9-39(10-5-2)33(43)25-16 -23(31(36)41)15-24(17-25) 32(42)38-29(14-22-11-26(3 4)18-27(35)12-22)30(40)20 -37-19-21-7-6-8-28(13-21) 44-3/h6-8,11-13,15-18,29- 30,37,40H,4-5,9-10,14,19- 20H2,1-3H3,(H2,36,41)(H,3 8,42)/t29-,30+/m0/s1; XIQAKRFMIYGAIR-XZWHSSHBSA-N |
CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc 2cc(cc(c2)F)F)[C@@H](CNCc3cccc(c3)OC)O)C (=O)N; CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)NC( Cc2cc(cc(c2)F)F)C(CNCc3cccc(c3)OC)O)C(=O )N; O=C(N)c1cc(cc(C(=O)N(CCC)CCC)c1)C(=O )NC(Cc2cc(F)cc(F)c2)C(O)CNCc3cc(OC)ccc3; CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[CH](Cc2 cc(F)cc(F)c2)[CH](O)CNCc3cccc(OC)c3)C(N) =O; CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H ](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cccc(OC)c 3)C(N)=O |
N~3~-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-N~1~,N~1~-DIPROPYLBENZENE-1,3,5-TRICARBOXAMIDE |
| 29734 | MR1 ZINC000000157591 |
1 | C8 H9 N O2 | InChI=1S/C8H9NO2/c9-4-6-1 -2-7-8(3-6)11-5-10-7/h1-3 H,4-5,9H2; ZILSBZLQGRBMOR-UHFFFAOYSA-N |
O1c2ccc(cc2OC1)CN; NCc1ccc2OCOc2c1; c1cc 2c(cc1CN)OCO2 |
1-(1,3-BENZODIOXOL-5-YL)METHANAMINE |
| 29735 | MR2 CHEMBL303950 DB08204 ZINC000006567585 |
1 | C24 H15 N O6 | InChI=1S/C24H15NO6/c26-16 -8-4-14(5-9-16)24(15-6-10 -17(27)11-7-15)20-12-13-2 1(25(29)30)18-2-1-3-19(22 (18)20)23(28)31-24/h1-13, 26-27H; FLWABCQDXUKNQY-UHFFFAOYSA-N |
[O-][N+](=O)c2c1cccc3c1c(cc2)C(OC3=O)(c4 ccc(O)cc4)c5ccc(O)cc5; Oc1ccc(cc1)C2(OC( =O)c3cccc4c3c2ccc4[N+]([O-])=O)c5ccc(O)c c5; c1cc2c(ccc3c2c(c1)C(=O)OC3(c4ccc(cc4 )O)c5ccc(cc5)O)[N+](=O)[O-] |
3-DIPHENOL-6-NITRO-3H-BENZO[DE]ISOCHROMEN-1-ONE; MR20 |
| 29736 | MR3 CHEMBL1234459 ZINC000001692446 |
1 | C5 H7 N | InChI=1S/C5H7N/c1-6-4-2-3 -5-6/h2-5H,1H3; OXHNLMTVIGZXSG-UHFFFAOYSA-N |
c1cccn1C; Cn1cccc1 | 1-METHYL-1H-PYRROLE |
| 29737 | MR4 CHEMBL253359 DB08205 ZINC000016052438 |
2 | C15 H13 N O2 | InChI=1S/C15H13NO2/c1-9-7 -11(8-10(2)14(9)17)15-16- 12-5-3-4-6-13(12)18-15/h3 -8,17H,1-2H3; NORYHCMDDBZXDX-UHFFFAOYSA-N |
Cc1cc(cc(C)c1O)c2oc3ccccc3n2; Cc1cc(cc(c 1O)C)c2nc3ccccc3o2; n1c3ccccc3oc1c2cc(c( O)c(c2)C)C |
4-(1,3-BENZOXAZOL-2-YL)-2,6-DIMETHYLPHENOL |
| 29738 | MR5 CHEMBL251932 DB08206 ZINC000016052439 |
2 | C13 H7 Br2 N O2 | InChI=1S/C13H7Br2NO2/c14- 8-5-7(6-9(15)12(8)17)13-1 6-10-3-1-2-4-11(10)18-13/ h1-6,17H; DMOJYCAJRLAKQW-UHFFFAOYSA-N |
Brc3cc(c1nc2ccccc2o1)cc(Br)c3O; c1ccc2c( c1)nc(o2)c3cc(c(c(c3)Br)O)Br; Oc1c(Br)cc (cc1Br)c2oc3ccccc3n2 |
4-(1,3-BENZOXAZOL-2-YL)-2,6-DIBROMOPHENOL; 2-(3,5-DIBROMO-4-HYDROXYPHENYL)BENZOXAZOLE |
| 29739 | MR6 CHEMBL255069 DB08207 ZINC000016052440 |
1 | C15 H13 N O | InChI=1S/C15H13NO/c1-10-7 -11(2)9-12(8-10)15-16-13- 5-3-4-6-14(13)17-15/h3-9H ,1-2H3; BIHLSRJPJFOESJ-UHFFFAOYSA-N |
n1c3ccccc3oc1c2cc(cc(c2)C)C; Cc1cc(C)cc( c1)c2oc3ccccc3n2; Cc1cc(cc(c1)c2nc3ccccc 3o2)C |
2-(3,5-DIMETHYLPHENYL)-1,3-BENZOXAZOLE |
| 29740 | MR8 ZINC000169736719 |
1 | C52 H81 N O13 | InChI=1S/C52H81NO13/c1-31 -17-13-12-14-18-32(2)43(6 1-8)29-39-22-20-37(7)52(6 0,66-39)49(57)50(58)53-24 -16-15-19-40(53)51(59)65- 44(34(4)27-38-21-23-41(54 )45(28-38)62-9)30-42(55)3 3(3)26-36(6)47(63-10)48(6 4-11)46(56)35(5)25-31/h12 -14,17-18,26,31,33-35,37- 41,43-45,47-48,54,60H,15- 16,19-25,27-30H2,1-11H3/b 14-12+,17-13+,32-18+,36-2 6+/t31-,33-,34-,35-,37-,3 8+,39+,40+,41-,43+,44+,45 -,47-,48+,52-/m1/s1; TXZXMCLTSBPVQD-JQEUAWNDSA-N |
CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC( C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O) C(C)CC4CCC(C(C4)OC)O)C)C)OC)OC)C)C)C)OC; C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[ C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@ H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C (=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]( [C@@H](C4)OC)O)C)/C)OC)OC)C)C)/C)OC; CO[ C@@H]1C[C@@H](CC[C@H]1O)C[C@@H](C)[C@@H] 2CC(=O)[C@H](C)\C=C(C)\[C@@H](OC)[C@@H]( OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C) \[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C( =O)C(=O)N4CCCC[C@H]4C(=O)O2)OC; O=C1C(=O )C4(O)OC(CC(OC)C(=CC=CC=CC(C)CC(C(=O)C(O C)C(OC)C(=CC(C(=O)CC(OC(=O)C2N1CCCC2)C(C )CC3CCC(O)C(OC)C3)C)C)C)C)CCC4C; CO[CH]1 C[CH](CC[CH]1O)C[CH](C)[CH]2CC(=O)[CH](C )C=C(C)[CH](OC)[CH](OC)C(=O)[CH](C)C[CH] (C)C=CC=CC=C(C)[CH](C[CH]3CC[CH](C)[C](O )(O3)C(=O)C(=O)N4CCCC[CH]4C(=O)O2)OC |
28-O-Methylrapamycin; (3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-27-hydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-9,10,21-trimethoxy-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone 28-O-Methylrapamycin |
| 29741 | MR9 CHEMBL219158 ZINC000014957237 |
2 | C29 H27 F3 N6 O3 | InChI=1S/C29H27F3N6O3/c1- 18-5-6-19(16-25(18)41-27- 21(4-3-10-34-27)22-9-11-3 5-28(33-2)37-22)26(39)36- 23-17-20(29(30,31)32)7-8- 24(23)38-12-14-40-15-13-3 8/h3-11,16-17H,12-15H2,1- 2H3,(H,36,39)(H,33,35,37); HHKWHHAJTWLRKG-UHFFFAOYSA-N |
FC(F)(F)c2cc(c(N1CCOCC1)cc2)NC(=O)c5ccc( c(Oc4ncccc4c3nc(ncc3)NC)c5)C; Cc1ccc(cc1 Oc2c(cccn2)c3ccnc(n3)NC)C(=O)Nc4cc(ccc4N 5CCOCC5)C(F)(F)F; CNc1nccc(n1)c2cccnc2Oc 3cc(ccc3C)C(=O)Nc4cc(ccc4N5CCOCC5)C(F)(F )F |
4-METHYL-3-({3-[2-(METHYLAMINO)PYRIMIDIN-4-YL]PYRIDIN-2-YL}OXY)-N-[2-MORPHOLIN-4-YL-5-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE |
| 29742 | MRA DB08208 ZINC000003816828 |
1 | C17 H13 F3 N2 O3 | InChI=1S/C17H13F3N2O3/c1- 2-10-3-6-14(13(19)9-10)21 -16-11(4-5-12(18)15(16)20 )17(24)22-25-8-7-23/h1,3- 6,9,21,23H,7-8H2,(H,22,24 ); AMNKRBRQQAMACZ-UHFFFAOYSA-N |
O=C(NOCCO)c1c(c(F)c(F)cc1)Nc2ccc(C#C)cc2 F; C#Cc1ccc(c(c1)F)Nc2c(ccc(c2F)F)C(=O)N OCCO; OCCONC(=O)c1ccc(F)c(F)c1Nc2ccc(cc2 F)C#C |
2-[(4-ETHYNYL-2-FLUOROPHENYL)AMINO]-3,4-DIFLUORO-N-(2-HYDROXYETHOXY)BENZAMIDE |
| 29743 | MRB | 1 | C42 H62 N8 O7 S2 | InChI=1S/C42H62N8O7S2/c1- 24-16-19-50-29(51)23-44-3 5(33(41(3,4)5)49-36(53)27 (17-20-58-10)45-38(55)32( 24)50)48-34(42(6,7)8)39(5 6)47-31(25(2)26-14-12-11- 13-15-26)37(54)46-28(22-3 0(52)57-9)40-43-18-21-59- 40/h11-15,18,21,24-25,27- 28,31-34H,16-17,19-20,22- 23H2,1-10H3,(H,44,48)(H,4 5,55)(H,46,54)(H,47,56)(H ,49,53)/t24-,25+,27+,28-, 31+,32+,33-,34-/m1/s1; UKQGBVVGYFFJII-KFUANGRESA-N |
COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H] (N=C1NCC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C@ @H](CCSC)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[ C@@H](C)c3ccccc3)c4sccn4; COC(=O)C[CH](N C(=O)[CH](NC(=O)[CH](N=C1NCC(=O)N2CC[CH] (C)[CH]2C(=O)N[CH](CCSC)C(=O)N[CH]1C(C)( C)C)C(C)(C)C)[CH](C)c3ccccc3)c4sccn4; CC 1CCN2C1C(=O)NC(C(=O)NC(C(=NC(C(=O)NC(C(C )c3ccccc3)C(=O)NC(CC(=O)OC)c4nccs4)C(C)( C)C)NCC2=O)C(C)(C)C)CCSC; C[C@@H]1CCN2[C @@H]1C(=O)N[C@H](C(=O)N[C@H](/C(=N\[C@H] (C(=O)N[C@@H]([C@@H](C)c3ccccc3)C(=O)N[C @H](CC(=O)OC)c4nccs4)C(C)(C)C)/NCC2=O)C( C)(C)C)CCSC |
Bottromycin A2 derivative |
| 29744 | MRC CHEMBL719 DB00410 ZINC000004102194 |
8 | C26 H44 O9 | InChI=1S/C26H44O9/c1-16(1 3-23(30)33-11-9-7-5-4-6-8 -10-22(28)29)12-20-25(32) 24(31)19(15-34-20)14-21-2 6(35-21)17(2)18(3)27/h13, 17-21,24-27,31-32H,4-12,1 4-15H2,1-3H3,(H,28,29)/b1 6-13+/t17-,18-,19-,20-,21 -,24+,25-,26-/m0/s1; MINDHVHHQZYEEK-HBBNESRFSA-N |
CC(C1C(O1)CC2COC(C(C2O)O)CC(=CC(=O)OCCCC CCCCC(=O)O)C)C(C)O; C[CH](O)[CH](C)[CH]1 O[CH]1C[CH]2CO[CH](CC(C)=CC(=O)OCCCCCCCC C(O)=O)[CH](O)[CH]2O; C[C@H](O)[C@H](C)[ C@@H]1O[C@H]1C[C@H]2CO[C@@H](C/C(C)=C/C( =O)OCCCCCCCCC(O)=O)[C@H](O)[C@@H]2O; C[C @H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H ]([C@@H]2O)O)C/C(=C/C(=O)OCCCCCCCCC(=O)O )/C)[C@H](C)O |
MUPIROCIN; 9-[(E)-4-[(2S,3R,4R,5S)-3,4-bis(oxidanyl)-5-[[(2S,3S)-3-[(2S,3S)-3-oxidanylbutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methyl-but-2-enoyl]oxynonanoic acid; PSEUDOMONIC ACID |
| 29745 | MRD ZINC000003860897 |
0 | C6 H14 O2 | InChI=1S/C6H14O2/c1-5(7)4 -6(2,3)8/h5,7-8H,4H2,1-3H 3/t5-/m1/s1; SVTBMSDMJJWYQN-RXMQYKEDSA-N |
C[C@@H](O)CC(C)(C)O; CC(CC(C)(C)O)O; C[C @H](CC(C)(C)O)O; C[CH](O)CC(C)(C)O; OC(C )CC(O)(C)C |
(4R)-2-METHYLPENTANE-2,4-DIOL |
| 29746 | MRE CHEMBL375971 DB08209 ZINC000003877658 |
6 | C15 H15 N3 O2 | InChI=1S/C15H15N3O2/c1-18 (2)12-9-7-11(8-10-12)16-1 7-14-6-4-3-5-13(14)15(19) 20/h3-10H,1-2H3,(H,19,20) /b17-16+; CEQFOVLGLXCDCX-WUKNDPDISA-N |
CN(C)c1ccc(cc1)N=Nc2ccccc2C(=O)O; CN(C)c 1ccc(cc1)N=Nc2ccccc2C(O)=O; CN(C)c1ccc(c c1)/N=N/c2ccccc2C(=O)O; O=C(O)c2ccccc2/N =N/c1ccc(N(C)C)cc1 |
2-(4-DIMETHYLAMINOPHENYL)DIAZENYLBENZOIC ACID; METHYL RED |
| 29747 | MRF | 1 | C20 H27 Cl2 N3 O3 | InChI=1S/C20H27Cl2N3O3/c2 1-13-18(26)24-14-15-5-11- 25(12-6-15)19(27)20(7-9-2 3-10-8-20)28-17-3-1-16(22 )2-4-17/h1-4,15,23H,5-14H 2,(H,24,26); XLXIHGVMOSYPHT-UHFFFAOYSA-N |
c1cc(ccc1OC2(CCNCC2)C(=O)N3CCC(CC3)CNC(= O)CCl)Cl; ClCC(=O)NCC1CCN(CC1)C(=O)C2(CC NCC2)Oc3ccc(Cl)cc3 |
2-chloranyl-~{N}-[[1-[4-(4-chloranylphenoxy)piperidin-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide |
| 29748 | MRG ZINC000058649750 |
0 | C13 H20 N5 O7 P S | InChI=1S/C13H20N5O7PS/c19 -7-4-9(25-8(7)5-24-26(21, 22)23)18-6-15-10-11(18)16 -13(17-12(10)20)14-2-1-3- 27/h6-9,19,27H,1-5H2,(H2, 21,22,23)(H2,14,16,17,20) /t7-,8+,9+/m0/s1; WHYGVXCTIDHHFD-DJLDLDEBSA-N |
c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)( O)O)O)N=C(NC2=O)NCCCS; O[C@H]1C[C@@H](O[ C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23) NCCCS; O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n 2cnc3C(=O)NC(=Nc23)NCCCS; c1nc2c(n1C3CC( C(O3)COP(=O)(O)O)O)N=C(NC2=O)NCCCS; O=C1 c2ncn(c2N=C(NCCCS)N1)C3OC(C(O)C3)COP(=O) (O)O |
N2-(3-MERCAPTOPROPYL)-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE |
| 29749 | MRH | 44 | C8 H15 N O5 | InChI=1S/C8H15NO5/c1-3-5( 9-4(2)10)6(11)7(12)8(13)1 4-3/h3,5-8,11-13H,1-2H3,( H,9,10)/t3-,5-,6+,7+,8+/m 1/s1; LMIZXKMXHCOVTQ-PCRKCNGPSA-N |
CC1C(C(C(C(O1)O)O)O)NC(=O)C; C[C@@H]1[C@ H]([C@@H]([C@@H]([C@H](O1)O)O)O)NC(=O)C; C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1NC(C)= O; C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@ @H]1NC(C)=O |
4-acetamido-4,6-dideoxy-alpha-D-mannopyranose; alpha-N-Acetylperosamine; 4-acetamido-4,6-dideoxy-alpha-D-mannose; 4-acetamido-4,6-dideoxy-D-mannose; 4-acetamido-4,6-dideoxy-mannose |
| 29750 | MRI CHEMBL28626 DB16770 ZINC000003881558 |
7 | C15 H10 O7 | InChI=1S/C15H10O7/c16-6-1 -2-8(9(18)3-6)15-14(21)13 (20)12-10(19)4-7(17)5-11( 12)22-15/h1-5,16-19,21H; YXOLAZRVSSWPPT-UHFFFAOYSA-N |
c1cc(c(cc1O)O)C2=C(C(=O)c3c(cc(cc3O2)O)O )O; Oc1ccc(c(O)c1)C2=C(O)C(=O)c3c(O)cc(O )cc3O2 |
2-[2,4-bis(oxidanyl)phenyl]-3,5,7-tris(oxidanyl)chromen-4-one; Morin |
| 29751 | MRJ | 6 | C23 H46 N3 O8 P | InChI=1S/C23H46N3O8P/c1-4 -5-6-7-8-9-10-11-12-13-19 (27)24-16-17-25-20(28)14- 15-26-22(30)21(29)23(2,3) 18-34-35(31,32)33/h21,29H ,4-18H2,1-3H3,(H,24,27)(H ,25,28)(H,26,30)(H2,31,32 ,33)/t21-/m0/s1; HNUNEXIROQFTBE-NRFANRHFSA-N |
CCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)C(C(C)( C)COP(=O)(O)O)O; CCCCCCCCCCCC(=O)NCCNC(= O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O; C CCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[CH](O)C (C)(C)CO[P](O)(O)=O; OP(O)(=O)OCC(C)(C(O )C(=O)NCCC(=O)NCCNC(CCCCCCCCCCC)=O)C; CC CCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C (C)(C)CO[P](O)(O)=O |
N-[2-(dodecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide |
| 29752 | MRK CHEMBL608393 DB08210 ZINC000005893340 |
3 | C14 H12 F N5 O S2 | InChI=1S/C14H12FN5OS2/c1- 20-4-2-18-14(20)23-11-6-8 (10(16)7-9(11)15)12(21)19 -13-17-3-5-22-13/h2-7H,16 H2,1H3,(H,17,19,21); YUCYMQBDBXVNCE-UHFFFAOYSA-N |
O=C(c2cc(Sc1nccn1C)c(F)cc2N)Nc3nccs3; Cn 1ccnc1Sc2cc(c(N)cc2F)C(=O)Nc3sccn3; Cn1c cnc1Sc2cc(c(cc2F)N)C(=O)Nc3nccs3 |
2-AMINO-4-FLUORO-5-[(1-METHYL-1H-IMIDAZOL-2-YL)SULFANYL]-N-(1,3-THIAZOL-2-YL)BENZAMIDE |
| 29753 | MRM | 0 | C6 H12 N2 O2 | InChI=1S/C6H12N2O2/c7-5-1 -3-8(4-2-5)6(9)10/h5H,1-4 ,7H2,(H,9,10); NQNQKLBWDARKDG-UHFFFAOYSA-N |
NC1CCN(CC1)C(O)=O; C1CN(CCC1N)C(=O)O; O= C(O)N1CCC(N)CC1 |
4-AMINOPIPERIDINE-1-CARBOXYLIC ACID |
| 29754 | MRN CHEMBL1615095 ZINC000000105794 |
5 | C17 H19 N O2 | InChI=1S/C17H19NO2/c1-12( 2)20-15-9-6-8-14(11-15)18 -17(19)16-10-5-4-7-13(16) 3/h4-12H,1-3H3,(H,18,19); BCTQJXQXJVLSIG-UHFFFAOYSA-N |
Cc1ccccc1C(=O)Nc2cccc(c2)OC(C)C; CC(C)Oc 1cccc(NC(=O)c2ccccc2C)c1 |
2-methyl-N-[3-(1-methylethoxy)phenyl]benzamide; 2-Methyl-N-(3-isopropoxy-phenyl)-benzamide |
| 29755 | MRO CHEMBL3990479 ZINC000098209189 |
2 | C13 H12 N2 O4 | InChI=1S/C13H12N2O4/c16-1 1-9(7-6-8-4-2-1-3-5-8)10( 12(17)18)14-13(19)15-11/h 1-5H,6-7H2,(H,17,18)(H2,1 4,15,16,19); AKYNBWGDBBWTJA-UHFFFAOYSA-N |
OC(=O)C1=C(CCc2ccccc2)C(=O)NC(=O)N1; c1c cc(cc1)CCC2=C(NC(=O)NC2=O)C(=O)O; O=C1NC (C(=O)O)=C(C(=O)N1)CCc2ccccc2 |
2,6-dioxo-5-(2-phenylethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 29756 | MRP | 1 | C7 H14 O5 | InChI=1S/C7H14O5/c1-3-4(8 )6(11-2)5(9)7(10)12-3/h3- 10H,1-2H3/t3-,4-,5+,6+,7+ /m0/s1; OEKPKBBXXDGXNB-PAMBMQIZSA-N |
CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O)[C@@ H]1O; O(C1C(O)C(OC(O)C1O)C)C; CC1C(C(C(C (O1)O)O)OC)O; C[C@H]1[C@@H]([C@H]([C@H]( [C@@H](O1)O)O)OC)O; CO[CH]1[CH](O)[CH](C )O[CH](O)[CH]1O |
3-O-methyl-alpha-L-rhamnopyranose; 3-O-METHYL-ALPHA-L-RHAMNOPYRANOSIDE; 6-deoxy-3-O-methyl-alpha-L-mannopyranose; 3-O-methyl-alpha-L-rhamnose; 3-O-methyl-L-rhamnose; 3-O-methyl-rhamnose |
| 29757 | MRQ | 2 | C30 H38 N8 O5 S | InChI=1S/C30H38N8O5S/c31- 28(41)25-19-44-18-21-7-2- 1-6-20(21)15-37(16-23-9-5 -13-43-23)17-27(40)38-12- 4-8-22(38)14-26(39)35-24( 29(42)36-25)10-3-11-34-30 (32)33/h1-2,4-9,12-13,24- 25H,3,10-11,14-19H2,(H2,3 1,41)(H,35,39)(H,36,42)(H 4,32,33,34)/t24-,25-/m0/s 1; JGEVKUBHQRCGEE-DQEYMECFSA-N |
NC(=N)NCCC[CH]1NC(=O)Cc2cccn2C(=O)CN(Cc3 occc3)Cc4ccccc4CSC[CH](NC1=O)C(N)=O; c1c cc2c(c1)CN(CC(=O)n3cccc3CC(=O)NC(C(=O)NC (CSC2)C(=O)N)CCCNC(=N)N)Cc4ccco4; NC(=N) NCCC[C@@H]1NC(=O)Cc2cccn2C(=O)CN(Cc3occc 3)Cc4ccccc4CSC[C@H](NC1=O)C(N)=O; [H]/N= C(/N)\NCCC[C@H]1C(=O)N[C@@H](CSCc2ccccc2 CN(CC(=O)n3cccc3CC(=O)N1)Cc4ccco4)C(=O)N |
(14S,17R)-14-(3-carbamimidamidopropyl)-3-(furan-2-ylmethyl)-5,12,15-tris(oxidanylidene)-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.0^{6,10}]pentacosa-1(25),7,9,21,23-pentaene-17-carboxamide; macrocycle N14-PR4-A; (14S,17R)-3-(2-furylmethyl)-14-(3-guanidinopropyl)-5,12,15-trioxo-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.06,10]pentacosa-1(25),7,9,21,23-pentaene-17-carboxamide |
| 29758 | MRR ZINC000169685993 |
6 | C36 H64 N7 O17 P3 S | InChI=1S/C36H64N7O17P3S/c 1-5-6-7-8-9-10-11-12-13-1 4-15-24(2)35(48)64-19-18- 38-26(44)16-17-39-33(47)3 0(46)36(3,4)21-57-63(54,5 5)60-62(52,53)56-20-25-29 (59-61(49,50)51)28(45)34( 58-25)43-23-42-27-31(37)4 0-22-41-32(27)43/h22-25,2 8-30,34,45-46H,5-21H2,1-4 H3,(H,38,44)(H,39,47)(H,5 2,53)(H,54,55)(H2,37,40,4 1)(H2,49,50,51)/t24-,25-, 28-,29-,30+,34-/m1/s1; KJEFZXSIQKASDI-MOTPQXBDSA-N |
CCCCCCCCCCCCC(C)C(=O)SCCNC(=O)CCNC(=O)C( C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n 2cnc3c2ncnc3N)O)OP(=O)(O)O)O; CCCCCCCCCC CC[CH](C)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C( C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH] ([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc 23; CCCCCCCCCCCC[C@@H](C)C(=O)SCCNC(=O)C CNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@]( =O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2c nc3c2ncnc3N)O)OP(=O)(O)O)O; CCCCCCCCCCCC [C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C (C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H] 1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cn c3c(N)ncnc23; O=C(SCCNC(=O)CCNC(=O)C(O)C (C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c( ncnc12)N)C(O)C3OP(=O)(O)O)C(C)CCCCCCCCCC CC |
(R)-2-METHYLMYRISTOYL-COENZYME A; [5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(R)-2-METHYLTETRADECANOYL)-SULFANYLETHYLCARBAMOYL ETHYLCARBAMOYL]-3-HYDROXY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSPHORYL]OXY-HYDROXY-PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLAN-3-YL]OXYPHOSPHONIC ACID |
| 29759 | MRS ZINC000169685994 |
5 | C36 H64 N7 O17 P3 S | InChI=1S/C36H64N7O17P3S/c 1-5-6-7-8-9-10-11-12-13-1 4-15-24(2)35(48)64-19-18- 38-26(44)16-17-39-33(47)3 0(46)36(3,4)21-57-63(54,5 5)60-62(52,53)56-20-25-29 (59-61(49,50)51)28(45)34( 58-25)43-23-42-27-31(37)4 0-22-41-32(27)43/h22-25,2 8-30,34,45-46H,5-21H2,1-4 H3,(H,38,44)(H,39,47)(H,5 2,53)(H,54,55)(H2,37,40,4 1)(H2,49,50,51)/t24-,25+, 28+,29+,30-,34+/m0/s1; KJEFZXSIQKASDI-YFHVBOCQSA-N |
CCCCCCCCCCCCC(C)C(=O)SCCNC(=O)CCNC(=O)C( C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n 2cnc3c2ncnc3N)O)OP(=O)(O)O)O; CCCCCCCCCC CC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C (C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1 [C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O P(=O)(O)O)O; CCCCCCCCCCCC[CH](C)C(=O)SCC NC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O) O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P] (O)(O)=O)n2cnc3c(N)ncnc23; CCCCCCCCCCCC[ C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C )(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O [C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3 c(N)ncnc23; O=C(SCCNC(=O)CCNC(=O)C(O)C(C )(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(nc nc12)N)C(O)C3OP(=O)(O)O)C(C)CCCCCCCCCCCC |
(S)-2-METHYLMYRISTOYL-COENZYME A; [5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(S)-2-METHYLTETRADECANOYL)-SULFANYLETHYLCARBAMOYL ETHYLCARBAMOYL]-3-HYDROXY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSPHORYL]OXY-HYDROXY-PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLAN-3-YL]OXYPHOSPHONIC ACID |
| 29760 | MRT | 1 | C56 H66 N6 O13 | InChI=1S/C56H66N6O13/c1-3 3(2)27-42(57-31-46(63)50( 36-21-11-6-12-22-36)62(3) 56(74)75-32-41-39-25-15-1 3-23-37(39)38-24-14-16-26 -40(38)41)51(68)58-44(30- 48(66)67)53(70)61-49(35-1 9-9-5-10-20-35)54(71)59-4 3(29-47(64)65)52(69)60-45 (55(72)73)28-34-17-7-4-8- 18-34/h4,6-8,11-18,21-26, 33,35,41-45,49-50,57H,5,9 -10,19-20,27-32H2,1-3H3,( H,58,68)(H,59,71)(H,60,69 )(H,61,70)(H,64,65)(H,66, 67)(H,72,73)/t42-,43-,44- ,45-,49-,50+/m0/s1; VHDDRUTXAIHKQU-NXKHAHLZSA-N |
O=C(OCC3c1ccccc1c2ccccc23)N(C)C(c4ccccc4 )C(=O)CNC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N C(C(=O)O)Cc5ccccc5)CC(=O)O)C6CCCCC6)CC(= O)O)CC(C)C; CC(C)CC(C(=O)NC(CC(=O)O)C(=O )NC(C1CCCCC1)C(=O)NC(CC(=O)O)C(=O)NC(Cc2 ccccc2)C(=O)O)NCC(=O)C(c3ccccc3)N(C)C(=O )OCC4c5ccccc5-c6c4cccc6; CC(C)C[CH](NCC( =O)[CH](N(C)C(=O)OCC1c2ccccc2c3ccccc13)c 4ccccc4)C(=O)N[CH](CC(O)=O)C(=O)N[CH](C5 CCCCC5)C(=O)N[CH](CC(O)=O)C(=O)N[CH](Cc6 ccccc6)C(O)=O; CC(C)C[C@@H](C(=O)N[C@@H] (CC(=O)O)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@ @H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O) O)NCC(=O)[C@@H](c3ccccc3)N(C)C(=O)OCC4c5 ccccc5-c6c4cccc6; CC(C)C[C@H](NCC(=O)[C@ H](N(C)C(=O)OCC1c2ccccc2c3ccccc13)c4cccc c4)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C5C CCCC5)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]( Cc6ccccc6)C(O)=O |
(5R,9S,12S,15S,18S,21S)-21-benzyl-12,18-bis(carboxymethyl)-15-cyclohexyl-1-(9H-fluoren-9-yl)-4-methyl-9-(2-methylpropyl)-3,6,10,13,16,19-hexaoxo-5-phenyl-2-oxa-4,8,11,14,17,20-hexaazadocosan-22-oic acid |
| 29761 | MRU ZINC000001529999 |
4 | C6 H13 O7 P S | InChI=1S/C6H13O7PS/c1-15- 3-5(8)6(9)4(7)2-13-14(10, 11)12/h5-6,8-9H,2-3H2,1H3 ,(H2,10,11,12)/t5-,6+/m1/ s1; CNSJRYUMVMWNMC-RITPCOANSA-N |
CSC[CH](O)[CH](O)C(=O)CO[P](O)(O)=O; CSC [C@@H](O)[C@@H](O)C(=O)CO[P](O)(O)=O; CS CC(C(C(=O)COP(=O)(O)O)O)O; CSC[C@H]([C@H ](C(=O)COP(=O)(O)O)O)O; O=C(C(O)C(O)CSC) COP(=O)(O)O |
5-S-METHYL-1-O-PHOSPHONO-5-THIO-D-RIBULOSE |
| 29762 | MRV CHEMBL1201187 DB04835 ZINC000100003902 |
2 | C29 H41 F2 N5 O | InChI=1S/C29H41F2N5O/c1-1 9(2)27-34-33-20(3)36(27)2 5-17-23-9-10-24(18-25)35( 23)16-13-26(21-7-5-4-6-8- 21)32-28(37)22-11-14-29(3 0,31)15-12-22/h4-8,19,22- 26H,9-18H2,1-3H3,(H,32,37 )/t23-,24+,25-,26-/m0/s1; GSNHKUDZZFZSJB-QYOOZWMWSA-N |
CC(C)c1nnc(C)n1C2C[C@H]3CC[C@@H](C2)N3CC [C@H](NC(=O)C4CCC(F)(F)CC4)c5ccccc5; Cc1 nnc(n1C2CC3CCC(C2)N3CCC(c4ccccc4)NC(=O)C 5CCC(CC5)(F)F)C(C)C; FC5(F)CCC(C(=O)NC(c 1ccccc1)CCN2C4CCC2CC(n3c(nnc3C(C)C)C)C4) CC5; Cc1nnc(n1C2C[C@H]3CC[C@@H](C2)N3CC[ C@@H](c4ccccc4)NC(=O)C5CCC(CC5)(F)F)C(C) C; CC(C)c1nnc(C)n1C2C[CH]3CC[CH](C2)N3CC [CH](NC(=O)C4CCC(F)(F)CC4)c5ccccc5 |
4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl}-1-phenylpropyl]cyclohexanecarboxamide |
| 29763 | MRW CHEMBL1409793 ZINC000008680041 |
1 | C9 H6 Cl N O | InChI=1S/C9H6ClNO/c10-6-1 -2-7-8(5-6)11-4-3-9(7)12/ h1-5H,(H,11,12); XMFXTXKSWIDMER-UHFFFAOYSA-N |
Oc1ccnc2cc(Cl)ccc12; Clc1cc2nccc(O)c2cc1 ; c1cc2c(ccnc2cc1Cl)O |
7-chloroquinolin-4-ol |
| 29764 | MRX CHEMBL253629 DB08211 ZINC000016052527 |
1 | C13 H14 Br N3 O3 S | InChI=1S/C13H14BrN3O3S/c1 4-8-3-4-10-9(7-8)12(11(16 -10)13(15)18)21(19,20)17- 5-1-2-6-17/h3-4,7,16H,1-2 ,5-6H2,(H2,15,18); FEPUPYVRZUWCQB-UHFFFAOYSA-N |
O=S(=O)(c2c1cc(Br)ccc1nc2C(=O)N)N3CCCC3; c1cc2c(cc1Br)c(c([nH]2)C(=O)N)S(=O)(=O) N3CCCC3; NC(=O)c1[nH]c2ccc(Br)cc2c1[S](= O)(=O)N3CCCC3 |
5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxamide |
| 29765 | MRY CHEMBL349605 DB04481 ZINC000017971067 |
46 | C4 H10 O4 | InChI=1S/C4H10O4/c5-1-3(7 )4(8)2-6/h3-8H,1-2H2/t3-, 4+; UNXHWFMMPAWVPI-ZXZARUISSA-N |
OC[CH](O)[CH](O)CO; C(C(C(CO)O)O)O; OCC( O)C(O)CO; C([C@H]([C@H](CO)O)O)O; OC[C@@ H](O)[C@@H](O)CO |
MESO-ERYTHRITOL |
| 29766 | MRZ CHEMBL103102 ZINC000000159755 |
14 | C6 H13 N3 | InChI=1S/C6H13N3/c7-6(8)9 -4-2-1-3-5-9/h1-5H2,(H3,7 ,8); QUUYRYYUKNNNNS-UHFFFAOYSA-N |
NC(=N)N1CCCCC1; [H]/N=C(\N)/N1CCCCC1; C1 CCN(CC1)C(=N)N; [N@H]=C(N)N1CCCCC1 |
piperidine-1-carboximidamide |
| 29767 | MS0 CHEMBL1234470 ZINC000000161694 |
4 | C11 H10 O4 | InChI=1S/C11H10O4/c1-14-8 -2-3-9-7(4-11(12)13)6-15- 10(9)5-8/h2-3,5-6H,4H2,1H 3,(H,12,13); QCXJFLREQGIACT-UHFFFAOYSA-N |
O=C(O)Cc1c2ccc(OC)cc2oc1; COc1ccc2c(c1)o cc2CC(=O)O; COc1ccc2c(CC(O)=O)coc2c1 |
(6-methoxy-1-benzofuran-3-yl)acetic acid |
| 29768 | MS1 DB04057 ZINC000098209190 |
4 | C32 H34 N9 O15 P | InChI=1S/C32H34N9O15P/c33 -27(47)24-19(41(13-35-24) 30-26(46)25(45)20(56-30)1 2-55-57(52,53)54)8-9-21(4 2)40(11-15-3-6-17-23(36-1 5)29(49)39-32(34)38-17)16 -4-1-14(2-5-16)28(48)37-1 8(31(50)51)7-10-22(43)44/ h1-6,8-9,13,18,20,25-26,3 0,45-46H,7,10-12H2,(H2,33 ,47)(H,37,48)(H,43,44)(H, 50,51)(H2,52,53,54)(H3,34 ,38,39,49)/b9-8+/t18-,20+ ,25+,26+,30+/m0/s1; XRZABKCMPVBQFX-UGTLBTQMSA-N |
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N( Cc2ccc3c(n2)C(=O)NC(=N3)N)C(=O)\C=C\c4c( ncn4[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O) (O)O)O)O)C(=O)N; NC(=O)c1ncn([C@@H]2O[C@ H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c1/C=C /C(=O)N(Cc3ccc4N=C(N)NC(=O)c4n3)c5ccc(cc 5)C(=O)N[C@@H](CCC(O)=O)C(O)=O; c1cc(ccc 1C(=O)NC(CCC(=O)O)C(=O)O)N(Cc2ccc3c(n2)C (=O)NC(=N3)N)C(=O)C=Cc4c(ncn4C5C(C(C(O5) COP(=O)(O)O)O)O)C(=O)N; O=C(O)C(NC(=O)c1 ccc(cc1)N(C(=O)\C=C\c2c(ncn2C3OC(C(O)C3O )COP(=O)(O)O)C(=O)N)Cc5nc4c(N=C(N)NC4=O) cc5)CCC(=O)O; NC(=O)c1ncn([CH]2O[CH](CO[ P](O)(O)=O)[CH](O)[CH]2O)c1C=CC(=O)N(Cc3 ccc4N=C(N)NC(=O)c4n3)c5ccc(cc5)C(=O)N[CH ](CCC(O)=O)C(O)=O |
2-[4-((2-AMINO-4-OXO-3,4-DIHYDRO-PYRIDO[3,2-D]PYRIMIDIN-6-YLMETHYL)-{3-[5-CARBAMOYL-3-(3,4- DIHYDROXY-5-PHOSPHONOOXYMETHYL-TETRAHYDRO-FURAN-2-YL)-3H-IMIDAZOL-4-YL]-ACRYLOYL}-AMINO)-BENZOYLAMINO]- PENTANEDIOIC ACID; BETA-DADF; MSA; MULTISUBSTRATE ADDUCT INHIBITOR |
| 29769 | MS2 ZINC000012504362 |
3 | C14 H16 Br Cl2 N O2 S | InChI=1S/C14H16BrCl2NO2S/ c1-8(10-4-6-11(15)7-5-10) 18-12(19)13(21(3)20)9(2)1 4(13,16)17/h4-9H,1-3H3,(H ,18,19)/t8-,9-,13-,21+/m1 /s1; VMASMYSTIDDLTO-JOSUJJRFSA-N |
O=C(NC(c1ccc(Br)cc1)C)C2(S(=O)C)C(C)C2(C l)Cl; CC1C(C1(Cl)Cl)(C(=O)NC(C)c2ccc(cc2 )Br)S(=O)C; C[CH](NC(=O)[C]1([CH](C)C1(C l)Cl)[S](C)=O)c2ccc(Br)cc2; C[C@@H](NC(= O)[C@@]1([C@@H](C)C1(Cl)Cl)[S@](C)=O)c2c cc(Br)cc2; C[C@@H]1[C@](C1(Cl)Cl)(C(=O)N [C@H](C)c2ccc(cc2)Br)[S@@](=O)C |
2,2-DICHLORO-1-METHANESULFINYL-3-METHYL-CYCLOPROPANECARBOXYLIC ACID [1-(4-BROMO-PHENYL)-ETHYL]-AMIDE |
| 29770 | MS3 DB03803 ZINC000096210382 |
2 | C42 H52 N6 O8 | InChI=1S/C42H52N6O8/c1-27 (2)33(39(51)45-23-31-19-1 1-13-21-43-31)47-41(53)37 (55-25-29-15-7-5-8-16-29) 35(49)36(50)38(56-26-30-1 7-9-6-10-18-30)42(54)48-3 4(28(3)4)40(52)46-24-32-2 0-12-14-22-44-32/h5-22,27 -28,33-38,49-50H,23-26H2, 1-4H3,(H,45,51)(H,46,52)( H,47,53)(H,48,54)/t33-,34 -,35+,36+,37+,38+/m0/s1; SVFLQOLSPWURCD-CXPJILFNSA-N |
CC(C)[C@H](NC(=O)[C@H](OCc1ccccc1)[C@H]( O)[C@@H](O)[C@@H](OCc2ccccc2)C(=O)N[C@@H ](C(C)C)C(=O)NCc3ccccn3)C(=O)NCc4ccccn4; CC(C)C(C(=O)NCc1ccccn1)NC(=O)C(C(C(C(C( =O)NC(C(C)C)C(=O)NCc2ccccn2)OCc3ccccc3)O )O)OCc4ccccc4; CC(C)[CH](NC(=O)[CH](OCc1 ccccc1)[CH](O)[CH](O)[CH](OCc2ccccc2)C(= O)N[CH](C(C)C)C(=O)NCc3ccccn3)C(=O)NCc4c cccn4; O=C(NCc1ncccc1)C(NC(=O)C(OCc2cccc c2)C(O)C(O)C(OCc3ccccc3)C(=O)NC(C(=O)NCc 4ncccc4)C(C)C)C(C)C; CC(C)[C@@H](C(=O)NC c1ccccn1)NC(=O)[C@@H]([C@@H]([C@H]([C@H] (C(=O)N[C@@H](C(C)C)C(=O)NCc2ccccn2)OCc3 ccccc3)O)O)OCc4ccccc4 |
N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[VALINYL-AMINOMETHANYL-PYRIDINE]; INHIBITOR MSA367 |
| 29771 | MS4 CHEMBL592131 ZINC000045339261 |
2 | C16 H12 Cl N5 O3 S | InChI=1S/C16H12ClN5O3S/c1 7-15-6-12(3-4-16(15)25-26 (19,23)24)14-5-11(1-2-13( 14)7-18)8-22-10-20-9-21-2 2/h1-6,9-10H,8H2,(H2,19,2 3,24); ZUTFDMVDCHXOFA-UHFFFAOYSA-N |
c1cc(c(cc1Cn2cncn2)c3ccc(c(c3)Cl)OS(=O)( =O)N)C#N; N[S](=O)(=O)Oc1ccc(cc1Cl)c2cc( Cn3cncn3)ccc2C#N; O=S(=O)(Oc3ccc(c1cc(cc c1C#N)Cn2ncnc2)cc3Cl)N |
3-CHLORO-2'-CYANO-5'-(1H-1,2,4-TRIAZOL-1-YLMETHYL)BIPHENYL-4-YL SULFAMATE; 5'-((1H-1,2,4-triazol-1-yl)methyl)-3-chloro-2'-cyanobiphenyl-4-yl sulfamate |
| 29772 | MS5 CHEMBL1234474 ZINC000058650889 |
1 | C18 H22 N2 O5 S | InChI=1S/C18H22N2O5S/c1-2 3-16-5-3-4-13(8-16)11-20- 7-6-14-9-18(25-26(19,21)2 2)17(24-2)10-15(14)12-20/ h3-5,8-10H,6-7,11-12H2,1- 2H3,(H2,19,21,22); BNHMNJHBVHWFAX-UHFFFAOYSA-N |
O=S(=O)(Oc1c(OC)cc2c(c1)CCN(C2)Cc3cccc(O C)c3)N; COc1cccc(c1)CN2CCc3cc(c(cc3C2)OC )OS(=O)(=O)N; COc1cccc(c1)C[N@]2CCc3cc(c (cc3C2)OC)OS(=O)(=O)N; COc1cccc(CN2CCc3c c(O[S](N)(=O)=O)c(OC)cc3C2)c1 |
7-methoxy-2-(3-methoxybenzyl)-1,2,3,4-tetrahydroisoquinolin-6-yl sulfamate; 2-(3-methoxybenzyl)-6-O-sulfamoyl-7-methoxy-1,2,3,4-tetrahydroisoquinoline |
| 29773 | MS6 CHEMBL36661 |
2 | C5 H13 N S2 | InChI=1S/C5H13NS2/c1-8-3- 2-5(6)4-7/h5,7H,2-4,6H2,1 H3/t5-/m0/s1; NSPBTQHSHXESOT-YFKPBYRVSA-N |
CSCCC(CS)N; C(N)(CS)CCSC; CSCC[C@H](N)CS ; CSCC[C@@H](CS)N; CSCC[CH](N)CS |
(2S)-2-amino-4-(methylsulfanyl)butane-1-thiol |
| 29774 | MS7 ZINC000034307122 |
4 | C17 H20 N2 O2 | InChI=1S/C17H20N2O2/c1-19 -17(20)16(18)11-13-7-9-15 (10-8-13)21-12-14-5-3-2-4 -6-14/h2-10,16H,11-12,18H 2,1H3,(H,19,20)/t16-/m0/s 1; ZMTWQALRHGTUHL-INIZCTEOSA-N |
CNC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1; O =C(NC)C(N)Cc2ccc(OCc1ccccc1)cc2; CNC(=O) C(Cc1ccc(cc1)OCc2ccccc2)N; CNC(=O)[CH](N )Cc1ccc(OCc2ccccc2)cc1; CNC(=O)[C@H](Cc1 ccc(cc1)OCc2ccccc2)N |
O-benzyl-N-methyl-L-tyrosinamide |
| 29775 | MS8 ZINC000038235795 |
4 | C11 H17 N O6 | InChI=1S/C11H17NO6/c12-6( 9(13)14)4-11(10(15)16)5-8 -7(18-11)2-1-3-17-8/h6-8H ,1-5,12H2,(H,13,14)(H,15, 16)/t6-,7+,8+,11+/m0/s1; RZIYCCQNKHONBB-PRKAOEEVSA-N |
N[C@@H](C[C@@]1(C[C@H]2OCCC[C@H]2O1)C(O) =O)C(O)=O; C1C[C@@H]2[C@@H](C[C@](O2)(C[ C@@H](C(=O)O)N)C(=O)O)OC1; N[CH](C[C]1(C [CH]2OCCC[CH]2O1)C(O)=O)C(O)=O; C1CC2C(C C(O2)(CC(C(=O)O)N)C(=O)O)OC1; O=C(O)C(N) CC2(OC1C(OCCC1)C2)C(=O)O |
(2R,3aR,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid |
| 29776 | MS9 CHEMBL1234477 ZINC000000152841 |
2 | C8 H8 Cl N O2 | InChI=1S/C8H8ClNO2/c1-12- 8(11)6-3-2-5(9)4-7(6)10/h 2-4H,10H2,1H3; YPSSCICDVDOEAI-UHFFFAOYSA-N |
COC(=O)c1ccc(Cl)cc1N; Clc1cc(c(C(=O)OC)c c1)N; COC(=O)c1ccc(cc1N)Cl |
methyl 2-amino-4-chlorobenzoate |
| 29777 | MSA | 0 | C4 H9 N O2 S | InChI=1S/C4H9NO2S/c1-5-3( 8-2)4(6)7/h3,5H,1-2H3,(H, 6,7)/t3-/m1/s1; MOIPICHFNZESGC-GSVOUGTGSA-N |
CNC(C(=O)O)SC; CN[CH](SC)C(O)=O; O=C(O)C (SC)NC; CN[C@@H](C(=O)O)SC; CN[C@H](SC)C (O)=O |
(2-S-METHYL) SARCOSINE |
| 29778 | MSB ZINC000150339282 |
2 | C7 H8 O3 S | InChI=1S/C7H8O3S/c1-10-6- 2-4-7(5-3-6)11(8)9/h2-5,1 1H,1H3; XUNSZADDFLWFOL-UHFFFAOYSA-N |
ether; COc1ccc(cc1)S(=O)=O; COc1ccc(cc1) [SH](=O)=O |
1-METHYLOXY-4-SULFONE-BENZENE |
| 29779 | MSC ZINC000024465991 |
2 | C36 H36 Cl F N2 O7 | InChI=1S/C36H36ClFN2O7/c3 7-27-16-9-17-28(38)26(27) 19-39-35(44)33(46-20-22-1 0-3-1-4-11-22)31(42)32(43 )34(47-21-23-12-5-2-6-13- 23)36(45)40-30-25-15-8-7- 14-24(25)18-29(30)41/h1-1 7,29-34,41-43H,18-21H2,(H ,39,44)(H,40,45)/t29-,30+ ,31-,32-,33-,34-/m1/s1; BVPTXJDSYPTXMO-VQEIZDKSSA-N |
Fc1cccc(Cl)c1CNC(=O)C(OCc2ccccc2)C(O)C(O )C(OCc3ccccc3)C(=O)NC5c4ccccc4CC5O; O[C@ @H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](OCc3cccc c3)[C@H](O)[C@@H](O)[C@@H](OCc4ccccc4)C( =O)NCc5c(F)cccc5Cl; c1ccc(cc1)CO[C@H]([C @@H]([C@H]([C@H](C(=O)N[C@H]2c3ccccc3C[C @H]2O)OCc4ccccc4)O)O)C(=O)NCc5c(cccc5Cl) F; O[CH]1Cc2ccccc2[CH]1NC(=O)[CH](OCc3cc ccc3)[CH](O)[CH](O)[CH](OCc4ccccc4)C(=O) NCc5c(F)cccc5Cl; c1ccc(cc1)COC(C(C(C(C(= O)NC2c3ccccc3CC2O)OCc4ccccc4)O)O)C(=O)NC c5c(cccc5Cl)F |
2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID 2-CHLORO-6-FLUORO-BENZYLAMIDE (2-HYDROXY-INDAN-1- YL)-AMIDE; INHIBITOR MSL370 |
| 29780 | MSD DB08212 ZINC000013685243 |
1 | C19 H18 N4 O3 S | InChI=1S/C19H18N4O3S/c1-1 0(24)12-4-5-15(26-2)17(18 (12)25)13-7-14(13)22-19(2 7)23-16-6-3-11(8-20)9-21- 16/h3-6,9,13-14,25H,7H2,1 -2H3,(H2,21,22,23,27)/t13 -,14+/m0/s1; FSRLCMRWYUJTNT-UONOGXRCSA-N |
CC(=O)c1ccc(c(c1O)C2CC2NC(=S)Nc3ccc(cn3) C#N)OC; CC(=O)c1ccc(c(c1O)[C@H]2C[C@H]2N C(=S)Nc3ccc(cn3)C#N)OC; COc1ccc(C(C)=O)c (O)c1[CH]2C[CH]2NC(=S)Nc3ccc(cn3)C#N; CO c1ccc(C(C)=O)c(O)c1[C@H]2C[C@H]2NC(=S)Nc 3ccc(cn3)C#N; S=C(Nc1ncc(C#N)cc1)NC3CC3c 2c(OC)ccc(C(=O)C)c2O |
1-[2-(3-ACETYL-2-HYDROXY-6-METHOXY-PHENYL)-CYCLOPROPYL]-3-(5-CYANO-PYRIDIN-2-YL)-THIOUREA |
| 29781 | MSE CHEMBL113178 DB11142 |
13 | C5 H11 N O2 Se | InChI=1S/C5H11NO2Se/c1-9- 3-2-4(6)5(7)8/h4H,2-3,6H2 ,1H3,(H,7,8)/t4-/m0/s1; RJFAYQIBOAGBLC-BYPYZUCNSA-N |
O=C(O)C(N)CC[Se]C; C[Se]CC[CH](N)C(O)=O; C[Se]CC[C@@H](C(=O)O)N; C[Se]CC[C@H](N) C(O)=O; C[Se]CCC(C(=O)O)N |
SELENOMETHIONINE |
| 29782 | MSF DB03098 |
2 | C3 H5 O2 Se | InChI=1S/C3H6O2Se/c1-6-2- 3(4)5/h2H2,1H3,(H,4,5)/p- 1; UOULLTHLSZQUIN-UHFFFAOYSA-M |
C[Se]CC(=O)[O-]; C[Se]CC([O-])=O; [O-]C( =O)C[Se]C |
[METHYLSELENO]ACETATE |
| 29783 | MSG CHEMBL1234483 |
1 | C11 H15 N5 O4 S | InChI=1S/C11H15N5O4S/c1-1 5-3-16(8-5(15)9(21)14-11( 12)13-8)10-7(19)6(18)4(2- 17)20-10/h3-4,6-7,10,17-1 9H,2H2,1H3,(H2-,12,13,14, 21)/t4-,6-,7-,10-/m1/s1; RFHIWBUKNJIBSE-KQYNXXCUSA-N |
[S-]c3nc(nc1c3[n+](cn1C2OC(C(O)C2O)CO)C) N; C[n+]1cn([CH]2O[CH](CO)[CH](O)[CH]2O) c3nc(N)nc([S-])c13; C[n+]1cn(c2c1c(nc(n2 )N)[S-])[C@H]3[C@@H]([C@@H]([C@H](O3)CO) O)O; C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O) [C@H]2O)c3nc(N)nc([S-])c13; C[n+]1cn(c2c 1c(nc(n2)N)[S-])C3C(C(C(O3)CO)O)O |
7-METHYL-6-THIO-GUANOSINE |
| 29784 | MSH | 0 | C7 H16 O2 S | InChI=1S/C7H16O2S/c1-4-6- 7(5-2)10(3,8)9/h7H,4-6H2, 1-3H3/t7-/m1/s1; SSGICEQGDAPIQK-SSDOTTSWSA-N |
CCCC(CC)S(=O)(=O)C; CCC[C@@H](CC)S(=O)(= O)C; CCC[CH](CC)[S](C)(=O)=O; CCC[C@@H]( CC)[S](C)(=O)=O; (3R)-3-(methylsulfonyl) hexane |
3-METHANESULFONYL-HEXANE |
| 29785 | MSI CHEMBL293034 DB08213 ZINC000003870526 |
2 | C20 H20 N2 O5 S | InChI=1S/C20H20N2O5S/c1-2 1-18-10-9-16(12-17(18)19( 23)20(21)24)28(25,26)22-1 1-5-6-14(22)13-27-15-7-3- 2-4-8-15/h2-4,7-10,12,14H ,5-6,11,13H2,1H3/t14-/m0/ s1; PFAYCUAUBOGVDX-AWEZNQCLSA-N |
CN1c2ccc(cc2C(=O)C1=O)S(=O)(=O)[N@@]3CCC [C@H]3COc4ccccc4; CN1C(=O)C(=O)c2cc(ccc1 2)[S](=O)(=O)N3CCC[C@H]3COc4ccccc4; CN1C (=O)C(=O)c2cc(ccc12)[S](=O)(=O)N3CCC[CH] 3COc4ccccc4; O=S(=O)(c2cc1C(=O)C(=O)N(c1 cc2)C)N4C(COc3ccccc3)CCC4; CN1c2ccc(cc2C (=O)C1=O)S(=O)(=O)N3CCCC3COc4ccccc4 |
1-METHYL-5-(2-PHENOXYMETHYL-PYRROLIDINE-1-SULFONYL)-1H-INDOLE-2,3-DIONE |
| 29786 | MSJ CHEMBL1234485 ZINC000058649536 |
6 | C17 H23 N3 O5 S | InChI=1S/C17H23N3O5S/c1-1 7(2,19-26(23,24)14-7-4-3- 5-8-14)10-6-12-25-13-20-1 1-9-15(21)18-16(20)22/h3- 5,7-9,11,19H,6,10,12-13H2 ,1-2H3,(H,18,21,22); RMYLCQFHDYJCJN-UHFFFAOYSA-N |
CC(C)(CCCOCN1C=CC(=O)NC1=O)NS(=O)(=O)c2c cccc2; O=S(=O)(c1ccccc1)NC(C)(C)CCCOCN2C =CC(=O)NC2=O; CC(C)(CCCOCN1C=CC(=O)NC1=O )N[S](=O)(=O)c2ccccc2 |
N-{5-[(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methoxy]-2-methylpentan-2-yl}benzenesulfonamide |
| 29787 | MSK | 3 | Fe4 S4 | InChI=1S/4Fe.4S/q;;;;;;2* +1; BEJQIPSIAWWLMO-UHFFFAOYSA-N |
S1[Fe]2S[Fe]3[S+]2[Fe]1[S+]3[Fe]; [Fe][S +]1[Fe]2S[Fe]3S[Fe]1[S+]23 |
Broken Fe4S4 cluster |
| 29788 | MSL CHEMBL3397516 ZINC000012366795 |
17 | C5 H12 N2 O3 S | InChI=1S/C5H12N2O3S/c1-11 (7,10)3-2-4(6)5(8)9/h4,7H ,2-3,6H2,1H3,(H,8,9)/t4-, 11-/m0/s1; SXTAYKAGBXMACB-AUIPBDMJSA-N |
C[S](=N)(=O)CC[CH](N)C(O)=O; O=S(=N)(C)C CC(C(=O)O)N; CS(=N)(=O)CCC(C(=O)O)N; C[S @](=N)(=O)CC[C@@H](C(=O)O)N; C[S](=N)(=O )CC[C@H](N)C(O)=O |
(2S)-2-AMINO-4-(METHYLSULFONIMIDOYL)BUTANOIC ACID; METHIONINE SULFOXIMINE |
| 29789 | MSM CHEMBL15580 |
3 | C2 H6 S | InChI=1S/C2H6S/c1-3-2/h1- 2H3; QMMFVYPAHWMCMS-UHFFFAOYSA-N |
CSC; sulfanediyldimethane | (METHYLSULFANYL)METHANE |
| 29790 | MSN CHEMBL9623 ZINC000006019793 |
2 | C6 H13 N O3 S | InChI=1S/C6H13NO3S/c1-11- 6-2(7)3(8)4(9)5(6)10/h2-6 ,8-10H,7H2,1H3/t2-,3+,4+, 5+,6+/m0/s1; BLOFGONIVNXZME-YDMGZANHSA-N |
CS[C@@H]1[C@H]([C@H]([C@H]([C@H]1O)O)O)N ; CS[CH]1[CH](N)[CH](O)[CH](O)[CH]1O; CS C1C(C(C(C1O)O)O)N; OC1C(O)C(N)C(SC)C1O; CS[C@@H]1[C@@H](N)[C@@H](O)[C@@H](O)[C@H ]1O |
(1R,2R,3R,4S,5R)-4-AMINO-5-(METHYLTHIO)CYCLOPENTANE-1,2,3-TRIOL |
| 29791 | MSO | 0 | C5 H11 N O3 Se | InChI=1S/C5H11NO3Se/c1-10 (9)3-2-4(6)5(7)8/h4H,2-3, 6H2,1H3,(H,7,8)/t4-,10+/m 0/s1; KGXZPWNBFWCDRF-ZXPFJRLXSA-N |
C[Se@@](=O)CC[C@@H](C(=O)O)N; C[Se](=O)C C[C@H](N)C(O)=O; O=C(O)C(N)CC[Se](=O)C; C[Se](=O)CCC(C(=O)O)N; C[Se](=O)CC[CH](N )C(O)=O |
SELENOMETHIONINE SELENOXIDE |
| 29792 | MSP DB02229 |
3 | C15 H25 N7 O7 S2 | InChI=1S/C15H25N7O7S2/c1- 30-3-2-7(16)14(25)21-31(2 6,27)28-4-8-10(23)11(24)1 5(29-8)22-6-20-9-12(17)18 -5-19-13(9)22/h5-8,10-11, 13,15,23-24H,2-4,16-17H2, 1H3,(H,18,19)(H,21,25)/t7 -,8+,10+,11+,13?,15+/m0/s 1; SQDXXTAOGLOMRP-VOLIQSIHSA-N |
CSCCC(C(=O)NS(=O)(=O)OCC1C(C(C(O1)N2C=NC 3=C(NC=NC32)N)O)O)N; CSCC[C@@H](C(=O)NS( =O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2 C=NC3=C(NC=NC32)N)O)O)N; CSCC[C@H](N)C(= O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@ @H]1O)N2C=NC3=C(N)NC=N[C@H]23; O=C(NS(=O )(=O)OCC3OC(N2C=NC1=C(N)NC=NC12)C(O)C3O) C(N)CCSC; CSCC[CH](N)C(=O)N[S](=O)(=O)OC [CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(N)NC= N[CH]23 |
5'-O-[(L-METHIONYL)-SULPHAMOYL]ADENOSINE |
| 29793 | MSQ CHEMBL29641 DB02984 ZINC000002046959 |
1 | C17 H17 N3 O2 S | InChI=1S/C17H17N3O2S/c1-2 1-15-8-13-14(9-16(15)22-2 )18-10-19-17(13)20-11-5-4 -6-12(7-11)23-3/h4-10H,1- 3H3,(H,18,19,20); FUSDVOSGGMBSMK-UHFFFAOYSA-N |
COc1cc2ncnc(Nc3cccc(SC)c3)c2cc1OC; COc1c c2c(cc1OC)ncnc2Nc3cccc(c3)SC; n2c1c(cc(O C)c(OC)c1)c(nc2)Nc3cccc(SC)c3 |
4-[3-METHYLSULFANYLANILINO]-6,7-DIMETHOXYQUINAZOLINE |
| 29794 | MSR CHEMBL275339 DB08214 ZINC000000066090 |
5 | C9 H8 N2 O | InChI=1S/C9H8N2O/c12-9-3- 1-8(2-4-9)11-6-5-10-7-11/ h1-7,12H; CYKCUAPYWQDIKR-UHFFFAOYSA-N |
c1cc(ccc1n2ccnc2)O; Oc1ccc(cc1)n2ccnc2; n2ccn(c1ccc(O)cc1)c2 |
4-(1H-IMIDAZOL-1-YL)PHENOL |
| 29795 | MSS | 18 | C10 H12 Mo N5 O7 P S2 | InChI=1S/C10H14N5O6PS2.Mo .O/c11-10-14-7-4(8(16)15- 10)12-3-6(24)5(23)2(21-9( 3)13-7)1-20-22(17,18)19;; /h2-3,9,12,23-24H,1H2,(H2 ,17,18,19)(H4,11,13,14,15 ,16);;/q;+2;/p-2/t2-,3+,9 -;;/m1../s1; BDXDYZBRBRKVRM-MRZGRPIRSA-L |
NC1=NC2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(O )=O)C4=C3S[Mo](=O)S4)C(=O)N1; NC1=NC2=C( N[C@@H]3[C@H](N2)O[C@H](CO[P](O)(O)=O)C4 =C3S[Mo](=O)S4)C(=O)N1; C(C1C2=C(C3C(O1) NC4=C(N3)C(=O)NC(=N4)N)S[Mo](=O)S2)OP(=O )(O)O; C([C@@H]1C2=C([C@H]3[C@@H](O1)NC4 =C(N3)C(=O)NC(=N4)N)S[Mo](=O)S2)OP(=O)(O )O; O=P(O)(O)OCC2OC3NC=4N=C(N)NC(=O)C=4N C3C=1S[Mo](=O)SC=12 |
(MOLYBDOPTERIN-S,S)-OXO-MOLYBDENUM |
| 29796 | MST CHEMBL1234490 DB08215 ZINC000002008092 |
5 | C10 H19 N5 S | InChI=1S/C10H19N5S/c1-6-1 1-7-12-8(15-10(2,3)4)14-9 (13-7)16-5/h6H2,1-5H3,(H2 ,11,12,13,14,15); IROINLKCQGIITA-UHFFFAOYSA-N |
CCNc1nc(NC(C)(C)C)nc(SC)n1; S(c1nc(nc(n1 )NC(C)(C)C)NCC)C; CCNc1nc(nc(n1)SC)NC(C) (C)C |
2-T-BUTYLAMINO-4-ETHYLAMINO-6-METHYLTHIO-S-TRIAZINE |
| 29797 | MSU ZINC000000152993 |
0 | C5 H8 O4 | InChI=1S/C5H8O4/c1-9-5(8) 3-2-4(6)7/h2-3H2,1H3,(H,6 ,7); JDRMYOQETPMYQX-UHFFFAOYSA-N |
COC(=O)CCC(=O)O; COC(=O)CCC(O)=O; O=C(O) CCC(=O)OC |
SUCCINIC ACID MONOMETHYL ESTER |
| 29798 | MSW | 8 | C13 H20 N O5 P | InChI=1S/C13H20NO5P/c1-3- 9-20(16,17)19-12(10-14-13 (15)18-2)11-7-5-4-6-8-11/ h4-8,12H,3,9-10H2,1-2H3,( H,14,15)(H,16,17)/t12-/m1 /s1; LJRNVQUHAPUUFK-GFCCVEGCSA-N |
CCC[P](O)(=O)O[C@H](CNC(=O)OC)c1ccccc1; CCCP(=O)(O)OC(CNC(=O)OC)c1ccccc1; CCC[P] (O)(=O)O[CH](CNC(=O)OC)c1ccccc1; CCC[P@] (=O)(O)O[C@H](CNC(=O)OC)c1ccccc1 |
[(1S)-2-(methoxycarbonylamino)-1-phenyl-ethoxy]-propyl-phosphinic acid |
| 29799 | MSX ZINC000230505756 |
2 | C7 H14 O4 S2 | InChI=1S/C7H14O4S2/c1-13- 7-6(10)5(9)4(8)3(2-12)11- 7/h3-10,12H,2H2,1H3/t3-,4 -,5+,6+,7-/m1/s1; VSIIBZKFQKUEEH-ULQPCXBYSA-N |
OC1C(O)C(O)C(OC1SC)CS; CS[C@@H]1[C@H]([C @H]([C@@H]([C@H](O1)CS)O)O)O; CS[C@H]1O[ C@H](CS)[C@@H](O)[C@H](O)[C@@H]1O; CSC1C (C(C(C(O1)CS)O)O)O; CS[CH]1O[CH](CS)[CH] (O)[CH](O)[CH]1O |
methyl 1,6-dithio-alpha-D-mannopyranoside; 1,6-DIDEOXY-DITHIO-METHYL-ALPHA-D-MANNOSE; methyl 1,6-dithio-alpha-D-mannoside; methyl 1,6-dithio-D-mannoside; methyl 1,6-dithio-mannoside |
| 29800 | MSY CHEMBL2392434 ZINC000100044408 |
1 | C10 H11 N3 O3 S | InChI=1S/C10H11N3O3S/c1-7 -5-10(14)13(12-7)8-3-2-4- 9(6-8)17(11,15)16/h2-4,6H ,5H2,1H3,(H2,11,15,16); ASVVGQURNHNITH-UHFFFAOYSA-N |
CC1=NN(C(=O)C1)c2cccc(c2)S(=O)(=O)N; O=S (=O)(c1cccc(c1)N2N=C(CC2=O)C)N; CC1=NN(C (=O)C1)c2cccc(c2)[S](N)(=O)=O |
3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonamide |