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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 33401 | MGT CHEMBL1234306 DB03358 ZINC000036753028 |
66 | C11 H20 N5 O14 P3 | InChI=1S/C11H20N5O14P3/c1 -15-3-16(8-5(15)9(19)14-1 1(12)13-8)10-7(18)6(17)4( 28-10)2-27-32(23,24)30-33 (25,26)29-31(20,21)22/h4, 6-7,10,17-18H,2-3H2,1H3,( H,23,24)(H,25,26)(H2,20,2 1,22)(H3,12,13,14,19)/t4- ,6-,7-,10-/m1/s1; BUJQMJUTTBGELS-KQYNXXCUSA-N |
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(N1C=2N =C(N)NC(=O)C=2N(C1)C)C(O)C3O; CN1CN(C2=C 1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(= O)(O)OP(=O)(O)O)O)O; CN1CN([C@@H]2O[C@H] (CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O )[C@@H](O)[C@H]2O)C3=C1C(=O)NC(=N3)N; CN 1CN([CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[ P](O)(O)=O)[CH](O)[CH]2O)C3=C1C(=O)NC(=N 3)N; CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@ H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O )(O)OP(=O)(O)O)O)O |
7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE |
| 33402 | MGV ZINC000016052589 |
2 | C17 H20 F N5 O8 P | InChI=1S/C17H19FN5O8P/c18 -9-3-1-8(2-4-9)5-22-7-23( 14-11(22)15(26)21-17(19)2 0-14)16-13(25)12(24)10(31 -16)6-30-32(27,28)29/h1-4 ,7,10,12-13,16,24-25H,5-6 H2,(H4-,19,20,21,26,27,28 ,29)/p+1/t10-,12-,13-,16- /m1/s1; VLABRVWLURSKLS-XNIJJKJLSA-O |
c1cc(ccc1C[n+]2cn(c3c2C(=O)NC(=N3)N)[C@H ]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O )F; Fc1ccc(cc1)C[n+]3c2c(N=C(N)NC2=O)n(c 3)C4OC(C(O)C4O)COP(=O)(O)O; c1cc(ccc1C[n +]2cn(c3c2C(=O)NC(=N3)N)C4C(C(C(O4)COP(= O)(O)O)O)O)F; NC1=Nc2n(c[n+](Cc3ccc(F)cc 3)c2C(=O)N1)[CH]4O[CH](CO[P](O)(O)=O)[CH ](O)[CH]4O; NC1=Nc2n(c[n+](Cc3ccc(F)cc3) c2C(=O)N1)[C@@H]4O[C@H](CO[P](O)(O)=O)[C @@H](O)[C@H]4O |
P-FLUORO-7-BENZYL GUANINE MONOPHOSPHATE |
| 33403 | MGW CHEMBL3235413 ZINC000095921295 |
2 | C19 H24 N4 O5 | InChI=1S/C19H24N4O5/c1-28 -19(27)16(9-15-10-20-13-2 1-15)22-17(24)11-23(12-18 (25)26)8-7-14-5-3-2-4-6-1 4/h2-6,10,13,16H,7-9,11-1 2H2,1H3,(H,20,21)(H,22,24 )(H,25,26)/t16-/m0/s1; GGPUXIJTYUPCEL-INIZCTEOSA-N |
COC(=O)C(Cc1cnc[nH]1)NC(=O)CN(CCc2ccccc2 )CC(=O)O; COC(=O)[CH](Cc1[nH]cnc1)NC(=O) CN(CCc2ccccc2)CC(O)=O; COC(=O)[C@H](Cc1c nc[nH]1)NC(=O)C[N@@](CCc2ccccc2)CC(=O)O; COC(=O)[C@H](Cc1[nH]cnc1)NC(=O)CN(CCc2c cccc2)CC(O)=O; O=C(O)CN(CCc1ccccc1)CC(=O )NC(C(=O)OC)Cc2cncn2 |
methyl N-(carboxymethyl)-N-(2-phenylethyl)glycyl-L-histidinate; ( (S)-2-[2-(Carboxymethyl-phenethyl-amino)-acetylamino]-3-(1H-imidazol-4-yl)-propionic acid methyl ester |
| 33404 | MGX ZINC000004658576 |
8 | C2 H7 N3 | InChI=1S/C2H7N3/c1-5-2(3) 4/h1H3,(H4,3,4,5); CHJJGSNFBQVOTG-UHFFFAOYSA-N |
[H]/N=C(/N)\NC; CNC(N)=N; [N@H]=C(N)NC; [H]N=C(N)NC |
1-METHYLGUANIDINE |
| 33405 | MGY CHEMBL304383 DB12519 |
0 | C3 H7 N O2 | InChI=1/C3H7NO2/c1-4-2-3( 5)6/h4H,2H2,1H3,(H,5,6)/f /h5H; FSYKKLYZXJSNPZ-JSWHHWTPCS |
O=C(O)CNC; CNCC(O)=O; CNCC(=O)O | N-METHYLGLYCINE |
| 33406 | MGZ CHEMBL3341939 ZINC000038846715 |
1 | C15 H10 Cl F3 O3 | InChI=1S/C15H10ClF3O3/c16 -11-6-4-9(5-7-11)13(14(20 )21)22-12-3-1-2-10(8-12)1 5(17,18)19/h1-8,13H,(H,20 ,21)/t13-/m1/s1; DDTQLPXXNHLBAB-CYBMUJFWSA-N |
OC(=O)[C@H](Oc1cccc(c1)C(F)(F)F)c2ccc(Cl )cc2; OC(=O)[CH](Oc1cccc(c1)C(F)(F)F)c2c cc(Cl)cc2; Clc1ccc(cc1)C(Oc2cc(ccc2)C(F) (F)F)C(=O)O; c1cc(cc(c1)OC(c2ccc(cc2)Cl) C(=O)O)C(F)(F)F; c1cc(cc(c1)O[C@H](c2ccc (cc2)Cl)C(=O)O)C(F)(F)F |
(2R)-(4-chlorophenyl)[3-(trifluoromethyl)phenoxy]ethanoic acid; Metaglidasen |
| 33407 | MH0 | 25 | C34 H36 Fe N4 O4 | InChI=1S/C34H36N4O4.Fe/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;/h13-16H,7-12H2,1-6 H3,(H,39,40)(H,41,42);/b2 5-13-,26-13-,27-14-,28-15 -,29-14-,30-15-,31-16-,32 -16-;; CKMCSMAXNUVLQI-RGGAHWMASA-N |
[Fe]|1|2|3|N4=C5C=C6N|1=C(C=C7N|2=C(C=C8 N|3=C(C=C4C(=C5CC)C)C(=C8CCC(O)=O)C)C(=C 7C)CCC(O)=O)C(=C6C)CC; CCC1=C(C2=CC3=[N] 4C(=CC5=[N]6[Fe]47[N]2=C1C=C8[N]7=C(C=C6 C(=C5CCC(=O)O)C)C(=C8C)CC)C(=C3C)CCC(=O) O)C; O=C(O)CCC1=C(C2=CC=6C(=C(C5=CC=4C(= C(C3=CC=7C(=C(C8=CC1=N2[Fe](N3=4)(N5=6)N =78)CCC(=O)O)C)C)CC)C)CC)C |
Mesoheme |
| 33408 | MH1 CHEMBL1233327 DB04151 |
0 | C7 H11 N3 O2 | InChI=1/C7H11N3O2/c1-10-3 -5(9-4-10)2-6(8)7(11)12/h 3-4,6H,2,8H2,1H3,(H,11,12 )/t6-/m0/s1/f/h11H; BRMWTNUJHUMWMS-LBISWHJPDF |
Cn1cc(nc1)CC(C(=O)O)N; Cn1cnc(C[CH](N)C( O)=O)c1; Cn1cc(nc1)C[C@@H](C(=O)O)N; Cn1 cnc(C[C@H](N)C(O)=O)c1; O=C(O)C(N)Cc1ncn (c1)C |
1-methyl-L-histidine |
| 33409 | MH2 | 0 | H Mn O | InChI=1S/Mn.H2O/h;1H2/q+3 ;/p-1; COIFCHMDWGZDDC-UHFFFAOYSA-M |
O[Mn++]; [Mn+2]O; O[Mn+2] | MANGANESE ION, 1 HYDROXYL COORDINATED; [MN(OH)]+ |
| 33410 | MH3 | 0 | H Mn O | InChI=1/Mn.H2O/h;1H2/q+4; /p-1/fMn.HO/h;1h/qm;-1/rH MnO/c1-2/h2H/q+3; FBMMUXAGOGMREU-FEEMQOGHCD |
O[Mn+3]; [Mn+3]O | MANGANESE ION, 1 HYDROXYL COORDINATED; [MN(OH)]2+ |
| 33411 | MH4 CHEMBL1169805 ZINC000053226666 |
1 | C29 H33 N9 O | InChI=1S/C29H33N9O/c1-19- 16-20(10-11-30-19)17-31-2 8(39)26-24-9-4-21-18-32-2 9(34-25(21)27(24)37(3)35- 26)33-22-5-7-23(8-6-22)38 -14-12-36(2)13-15-38/h5-8 ,10-11,16,18H,4,9,12-15,1 7H2,1-3H3,(H,31,39)(H,32, 33,34); BMPXFYMECYEYOL-UHFFFAOYSA-N |
Cc1cc(ccn1)CNC(=O)c2c3c(n(n2)C)-c4c(cnc( n4)Nc5ccc(cc5)N6CCN(CC6)C)CC3; CN1CCN(CC 1)c2ccc(Nc3ncc4CCc5c(nn(C)c5c4n3)C(=O)NC c6ccnc(C)c6)cc2; O=C(NCc1ccnc(c1)C)c4nn( c3c2nc(ncc2CCc34)Nc5ccc(cc5)N6CCN(C)CC6) C |
1-METHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-N-[(2-METHYLPYRIDIN-4-YL)METHYL]-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE |
| 33412 | MH5 ZINC000000502908 |
2 | C13 H13 N O2 S | InChI=1S/C13H13NO2S/c1-9- 5-6-12(17-9)8-14-11-4-2-3 -10(7-11)13(15)16/h2-7,14 H,8H2,1H3,(H,15,16); PMNTXRWWXFDZFS-UHFFFAOYSA-N |
Cc1sc(CNc2cccc(c2)C(O)=O)cc1; Cc1ccc(s1) CNc2cccc(c2)C(=O)O |
3-[(5-methylthiophen-2-yl)methylamino]benzoic acid |
| 33413 | MH6 | 5 | C3 H5 N O3 | InChI=1S/C3H5NO3/c4-2(1-5 )3(6)7/h4-5H,1H2,(H,6,7)/ b4-2+; MUHXUPVPXJXCGV-DUXPYHPUSA-N |
[H]/N=C(\CO)/C(=O)O; OCC(=N)C(O)=O; C(C( =N)C(=O)O)O; O=C(O)C(=[N@H])CO |
3-hydroxy-2-iminopropanoic acid |
| 33414 | MH7 CHEMBL3093760 |
1 | C20 H35 N5 O2 | InChI=1S/C20H35N5O2/c1-4- 6-12-21-20-22-14-17(19(27 )25(3)13-7-5-2)18(24-20)2 3-15-8-10-16(26)11-9-15/h 14-16,26H,4-13H2,1-3H3,(H 2,21,22,23,24)/t15-,16-; XUYGOTAWDBTFJQ-WKILWMFISA-N |
O=C(c1cnc(nc1NC2CCC(O)CC2)NCCCC)N(CCCC)C ; CCCCNc1ncc(C(=O)N(C)CCCC)c(N[CH]2CC[CH ](O)CC2)n1; CCCCNc1ncc(C(=O)N(C)CCCC)c(N [C@@H]2CC[C@@H](O)CC2)n1; CCCCNc1ncc(c(n 1)NC2CCC(CC2)O)C(=O)N(C)CCCC |
N-butyl-2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-methylpyrimidine-5-carboxamide |
| 33415 | MH8 ZINC000034887184 |
0 | C8 H15 N O2 | InChI=1S/C8H15NO2/c1-3-4- 5-6-8(2,9)7(10)11/h3H,1,4 -6,9H2,2H3,(H,10,11)/t8-/ m0/s1; AERCCJGORROTKW-QMMMGPOBSA-N |
O=C(O)C(N)(CCC/C=C)C; C[C](N)(CCCC=C)C(O )=O; CC(CCCC=C)(C(=O)O)N; C[C@](N)(CCCC= C)C(O)=O; C[C@](CCCC=C)(C(=O)O)N |
(2S)-2-amino-2-methylhept-6-enoic acid |
| 33416 | MH9 ZINC000002023009 |
0 | C12 H20 O2 | InChI=1S/C12H20O2/c1-2-3- 4-5-6-7-8-9-10-11-12(13)1 4/h8-11H,2-7H2,1H3,(H,13, 14)/b9-8+,11-10+; HQSBWLQFLLMPKC-BNFZFUHLSA-N |
CCCCCCCC=CC=CC(O)=O; CCCCCCCC=CC=CC(=O)O ; CCCCCCC/C=C/C=C/C(=O)O; O=C(O)\C=C\C=C \CCCCCCC; CCCCCCC/C=C/C=C/C(O)=O |
(2E,4E)-DODECA-2,4-DIENOIC ACID |
| 33417 | MHA DB02810 ZINC000002545127 |
37 | C6 H10 N2 O5 | InChI=1S/C6H10N2O5/c7-4(9 )1-8(2-5(10)11)3-6(12)13/ h1-3H2,(H2,7,9)(H,10,11)( H,12,13); QZTKDVCDBIDYMD-UHFFFAOYSA-N |
NC(=O)CN(CC(O)=O)CC(O)=O; C(C(=O)N)N(CC( =O)O)CC(=O)O; O=C(O)CN(CC(=O)N)CC(=O)O |
(CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID; N-(2-ACETAMIDO)IMINODIACETIC ACID |
| 33418 | MHB DB08181 ZINC000006522023 |
2 | C14 H12 N2 O3 | InChI=1S/C14H12N2O3/c1-9- 8-10(6-7-13(9)17)15-16-12 -5-3-2-4-11(12)14(18)19/h 2-8,17H,1H3,(H,18,19)/b16 -15+; SBSCJWJICRGLIV-FOCLMDBBSA-N |
Cc1cc(ccc1O)N=Nc2ccccc2C(=O)O; Cc1cc(ccc 1O)N=Nc2ccccc2C(O)=O; O=C(O)c2ccccc2/N=N /c1ccc(O)c(c1)C; Cc1cc(ccc1O)/N=N/c2cccc c2C(=O)O |
2-((3'-METHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID |
| 33419 | MHC DB03372 ZINC000005889667 |
1 | C14 H16 N2 O S | InChI=1S/C14H16N2OS/c17-1 4(6-8-18)16-7-5-11-10-3-1 -2-4-12(10)15-13(11)9-16/ h1-4,15,18H,5-9H2; UGWLHSPOMCORRH-UHFFFAOYSA-N |
O=C(N3CCc2c1ccccc1nc2C3)CCS; SCCC(=O)N1C Cc2c(C1)[nH]c3ccccc23; c1ccc2c(c1)c3c([n H]2)CN(CC3)C(=O)CCS |
3-MERCAPTO-1-(1,3,4,9-TETRAHYDRO-B-CARBOLIN-2-YL)-PROPAN-1-ONE |
| 33420 | MHD ZINC000103549803 |
2 | C9 H9 N O | InChI=1S/C9H9NO/c1-10-6-9 (11)7-4-2-3-5-8(7)10/h2-6 ,11H,1H3; CGLJIJABFUYKIL-UHFFFAOYSA-N |
Cn1cc(c2c1cccc2)O; Oc2c1ccccc1n(c2)C; Cn 1cc(O)c2ccccc12 |
1-methyl-1H-indol-3-ol |
| 33421 | MHE ZINC000058649700 |
0 | C8 H14 O3 | InChI=1S/C8H14O3/c1-8(2,3 )5-4-6(9)7(10)11/h4-5H2,1 -3H3,(H,10,11); XOBCNMHHIDUDSZ-UHFFFAOYSA-N |
CC(C)(C)CCC(=O)C(=O)O; CC(C)(C)CCC(=O)C( O)=O; O=C(C(=O)O)CCC(C)(C)C |
5,5-dimethyl-2-oxohexanoic acid |
| 33422 | MHF CHEMBL1234270 DB12676 ZINC000004228243 |
21 | C20 H23 N7 O6 | InChI=1S/C20H23N7O6/c21-2 0-24-16-15(18(31)25-20)27 -9-26(8-12(27)7-22-16)11- 3-1-10(2-4-11)17(30)23-13 (19(32)33)5-6-14(28)29/h1 -4,12-13H,5-9H2,(H,23,30) (H,28,29)(H,32,33)(H4,21, 22,24,25,31)/t12-,13+/m1/ s1; QYNUQALWYRSVHF-OLZOCXBDSA-N |
NC1=NC(=O)C2=C(NC[CH]3CN(CN23)c4ccc(cc4) C(=O)N[CH](CCC(O)=O)C(O)=O)N1; NC1=NC(=O )C2=C(NC[C@@H]3CN(CN23)c4ccc(cc4)C(=O)N[ C@@H](CCC(O)=O)C(O)=O)N1; c1cc(ccc1C(=O) NC(CCC(=O)O)C(=O)O)N2CC3CNC4=C(N3C2)C(=O )N=C(N4)N; O=C(O)C(NC(=O)c1ccc(cc1)N4CC3 N(C=2C(=O)N=C(N)NC=2NC3)C4)CCC(=O)O; c1c c(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N2C[C @H]3CNC4=C([N@]3C2)C(=O)N=C(N4)N |
5,10-METHENYL-6,7,8-TRIHYDROFOLIC ACID |
| 33423 | MHG | 0 | C17 H30 N5 O8 P | InChI=1S/C17H30N5O8P/c1-4 -9(2)5-6-21-8-22(14-11(21 )15(25)20-17(18-3)19-14)1 6-13(24)12(23)10(30-16)7- 29-31(26,27)28/h9-10,12-1 3,16,23-24H,4-8H2,1-3H3,( H2,26,27,28)(H2,18,19,20, 25)/t9-,10+,12+,13+,16+/m 0/s1; WNUMQHCELGRVGJ-UOYPZJKHSA-N |
CC[C@H](C)CCN1CN(C2=C1C(=O)NC(=N2)NC)[C@ H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O) O; CC[CH](C)CCN1CN([CH]2O[CH](CO[P](O)(O )=O)[CH](O)[CH]2O)C3=C1C(=O)NC(=N3)NC; C C[C@H](C)CCN1CN([C@@H]2O[C@H](CO[P](O)(O )=O)[C@@H](O)[C@H]2O)C3=C1C(=O)NC(=N3)NC ; CCC(C)CCN1CN(C2=C1C(=O)NC(=N2)NC)C3C(C (C(O3)COP(=O)(O)O)O)O |
2-methyl, 7-(3-methyl-pentane), guanosine-5'-monophosphate |
| 33424 | MHH ZINC000058649702 |
13 | C7 H17 O3 P | InChI=1S/C7H17O3P/c1-3-4- 5-6-7-11(8,9)10-2/h3-7H2, 1-2H3,(H,8,9); FOQQOPHBXMFLMD-UHFFFAOYSA-N |
CCCCCC[P@](O)(=O)OC; CCCCCC[P@@](=O)(O)O C; CCCCCC[P](O)(=O)OC; CCCCCCP(=O)(O)OC; O=P(O)(OC)CCCCCC |
methyl hydrogen (R)-hexylphosphonate |
| 33425 | MHI CHEMBL1738838 ZINC000031259714 |
6 | C15 H26 N4 O8 | InChI=1S/C15H26N4O8/c1-7( 16)12(21)19-10(15(26)27)5 -6-11(20)18-9(14(24)25)4- 2-3-8(17)13(22)23/h7-10H, 2-6,16-17H2,1H3,(H,18,20) (H,19,21)(H,22,23)(H,24,2 5)(H,26,27)/t7-,8+,9-,10+ /m0/s1; FMNCPUGORYYCEM-QCLAVDOMSA-N |
C[CH](N)C(=O)N[CH](CCC(=O)N[CH](CCC[CH]( N)C(O)=O)C(O)=O)C(O)=O; CC(C(=O)NC(CCC(= O)NC(CCCC(C(=O)O)N)C(=O)O)C(=O)O)N; C[C@ H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H ](N)C(O)=O)C(O)=O)C(O)=O; C[C@@H](C(=O)N [C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C (=O)O)C(=O)O)N |
L-ALA-GAMMA-D-GLU-MESO-DIAMINOPIMELIC ACID |
| 33426 | MHK CHEMBL6648 ZINC000000616529 |
1 | C10 H9 N O2 S | InChI=1S/C10H9NO2S/c11-14 (12,13)10-7-3-5-8-4-1-2-6 -9(8)10/h1-7H,(H2,11,12,1 3); ZFIFHAKCBWOSRN-UHFFFAOYSA-N |
c1ccc2c(c1)cccc2S(=O)(=O)N; N[S](=O)(=O) c1cccc2ccccc12 |
naphthalene-1-sulfonamide |
| 33427 | MHL | 0 | C7 H15 N O3 | InChI=1S/C7H15NO3/c1-7(2, 11)4-5(8-3)6(9)10/h5,8,11 H,4H2,1-3H3,(H,9,10)/t5-/ m0/s1; JRKMRRWEUORVRJ-YFKPBYRVSA-N |
O=C(O)C(NC)CC(O)(C)C; CC(C)(CC(C(=O)O)NC )O; CC(C)(C[C@@H](C(=O)O)NC)O; CN[CH](CC (C)(C)O)C(O)=O; CN[C@@H](CC(C)(C)O)C(O)= O |
N-METHYL-4-HYDROXY-LEUCINE |
| 33428 | MHM | 0 | C34 H32 Fe N4 O4 | InChI=1/C34H34N4O4.Fe/c1- 7-21-17(3)25-13-26-19(5)2 3(9-11-33(39)40)31(37-26) 16-32-24(10-12-34(41)42)2 0(6)28(38-32)15-30-22(8-2 )18(4)27(36-30)14-29(21)3 5-25;/h7-8,13-16H,1-2,9-1 2H2,3-6H3,(H4,35,36,37,38 ,39,40,41,42);/q;+4/p-2/b 25-13-,26-13-,27-14-,28-1 5-,29-14-,30-15-,31-16-,3 2-16-;/fC34H32N4O4.Fe/h39 ,41H;/q-2;m/rC34H30FeN4O4 /c1-7-21-17(3)25-13-26-19 (5)23(9-11-33(40)41)31-16 -32-24(10-12-34(42)43)20( 6)28-15-30-22(8-2)18(4)27 -14-29(21)36(25)35(37(27) 30,38(26)31)39(28)32/h7-8 ,13-16H,1-2,9-12H2,3-6H3/ p+2/fC34H32FeN4O4/h40,42H /q+2; YHLKGEDAGPGZPN-SGPGKBQZDG |
CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C 7C(=C(C)C8=[N+]7[Fe@]46N2C1=C8)C=C)c(C)c 5C=C)C(=C3CCC(O)=O)C; O=C(O)CCC=1C7=[N+] 4C(C=1C)=Cc5c(\C=C)c(c6C=C8[N+]3=C(C=C2C (=C(C(N2[Fe]34n56)=C7)CCC(=O)O)C)C(=C8\C =C)C)C; Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe]47 n2c(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)C8=[N+]7[F e]46N2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O)=O) C |
[7,12-DIETHYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2,18-DIPORPANOTO-(2)-N21,N22,N23,N24,]IRON; MESOHEME |
| 33429 | MHN ZINC000002039356 |
2 | C8 H18 O | InChI=1S/C8H18O/c1-8(2)6- 4-3-5-7-9/h8-9H,3-7H2,1-2 H3; BWDBEAQIHAEVLV-UHFFFAOYSA-N |
OCCCCCC(C)C; CC(C)CCCCCO | 6-METHYLHEPTAN-1-OL; METHYL HEPTANOL |
| 33430 | MHO DB02467 ZINC000003861729 |
1 | C5 H11 N O3 S | InChI=1S/C5H11NO3S/c1-10( 9)3-2-4(6)5(7)8/h4H,2-3,6 H2,1H3,(H,7,8)/t4-,10-/m0 /s1; QEFRNWWLZKMPFJ-MFXDVPHUSA-N |
CS(=O)CCC(C(=O)O)N; C[S](=O)CC[CH](N)C(O )=O; C[S@](=O)CC[C@H](N)C(O)=O; C[S@](=O )CC[C@@H](C(=O)O)N; O=C(O)C(N)CCS(=O)C |
S-OXYMETHIONINE |
| 33431 | MHQ CHEMBL455876 ZINC000003876073 |
4 | C27 H44 O | InChI=1S/C27H44O/c1-18(2) 7-6-8-19(3)23-11-12-24-22 -10-9-20-17-21(28)13-15-2 6(20,4)25(22)14-16-27(23, 24)5/h7,9,19,21-25,28H,6, 8,10-17H2,1-5H3/t19-,21+, 22+,23-,24+,25+,26+,27-/m 1/s1; AVSXSVCZWQODGV-DPAQBDIFSA-N |
C[CH](CCC=C(C)C)[CH]1CC[CH]2[CH]3CC=C4C[ CH](O)CC[C]4(C)[CH]3CC[C]12C; C[C@H](CCC =C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@ H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C; CC(CCC =C(C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C )C; C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2[C@@H ]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]1 2C |
desmosterol |
| 33432 | MHR CHEMBL270687 DB08182 ZINC000016052674 |
2 | C14 H15 N5 O | InChI=1S/C14H15N5O/c1-2-7 -20-11-4-6-16-13-12(11)9( 8-18-13)10-3-5-17-14(15)1 9-10/h3-6,8H,2,7H2,1H3,(H ,16,18)(H2,15,17,19); ZHMRPXZRUZLCNL-UHFFFAOYSA-N |
CCCOc1ccnc2c1c(c[nH]2)c3ccnc(n3)N; CCCOc 1ccnc2[nH]cc(c3ccnc(N)n3)c12; n1ccc(OCCC )c2c1ncc2c3nc(ncc3)N |
4-(4-propoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine |
| 33433 | MHS ZINC000000895514 |
0 | C7 H11 N3 O2 | InChI=1S/C7H11N3O2/c1-10- 4-9-3-5(10)2-6(8)7(11)12/ h3-4,6H,2,8H2,1H3,(H,11,1 2)/t6-/m0/s1; JDHILDINMRGULE-LURJTMIESA-N |
Cn1cncc1C[C@H](N)C(O)=O; O=C(O)C(N)Cc1cn cn1C; Cn1cncc1C[C@@H](C(=O)O)N; Cn1cncc1 CC(C(=O)O)N; Cn1cncc1C[CH](N)C(O)=O |
N1-METHYLATED HISTIDINE |
| 33434 | MHT ZINC000098209178 |
0 | C8 H15 N S | InChI=1S/C8H15NS/c1-10-8- 6-9-4-2-7(8)3-5-9/h7-8H,2 -6H2,1H3/t8-/m1/s1; VJFXSWNDOLSMOC-MRVPVSSYSA-N |
CS[CH]1CN2CCC1CC2; S(C2C1CCN(CC1)C2)C; C S[C@@H]1CN2CCC1CC2; CSC1CN2CCC1CC2 |
(3S)-3-(methylsulfanyl)-1-azabicyclo[2.2.2]octane |
| 33435 | MHU ZINC000013346578 |
0 | C12 H18 N2 O2 | InChI=1S/C12H18N2O2/c1-13 -11(12(15)16)8-9-4-6-10(7 -5-9)14(2)3/h4-7,11,13H,8 H2,1-3H3,(H,15,16)/t11-/m 0/s1; QKRKFUDFXFNQML-NSHDSACASA-N |
CNC(Cc1ccc(cc1)N(C)C)C(=O)O; O=C(O)C(NC) Cc1ccc(N(C)C)cc1; CN[C@@H](Cc1ccc(cc1)N( C)C)C(=O)O; CN[CH](Cc1ccc(cc1)N(C)C)C(O) =O; CN[C@@H](Cc1ccc(cc1)N(C)C)C(O)=O |
4-N,N-(DIMETHYLAMINO)-L-PHENYLALANINE |
| 33436 | MHV ZINC000014620026 |
0 | C6 H9 N O3 | InChI=1S/C6H9NO3/c8-4-1-2 -7-5(3-4)6(9)10/h5,7H,1-3 H2,(H,9,10)/t5-/m0/s1; UAISREBYDOFHJY-YFKPBYRVSA-N |
C1CNC(CC1=O)C(=O)O; OC(=O)[C@@H]1CC(=O)C CN1; O=C(O)C1NCCC(=O)C1; C1CN[C@@H](CC1= O)C(=O)O; OC(=O)[CH]1CC(=O)CCN1 |
4-OXO-L-PIPECOLIC ACID |
| 33437 | MHW CHEMBL1234326 ZINC000000157108 |
1 | C6 H5 N O3 | InChI=1S/C6H5NO3/c8-4-2-1 -3-7-5(4)6(9)10/h1-3,8H,( H,9,10); BRARRAHGNDUELT-UHFFFAOYSA-N |
c1cc(c(nc1)C(=O)O)O; O=C(O)c1ncccc1O; OC (=O)c1ncccc1O |
3-HYDROXYPICOLINIC ACID |
| 33438 | MHX | 6 | C8 H5 Fe2 N3 O4 S2 | InChI=1S/C2H5NS2.2CN.4CO. 2Fe/c4-1-3-2-5;6*1-2;;/h3 H,1-2H2;;;;;;;;/q;2*-1;;; ;;2*+1; HQBPXMLEPWPPEN-UHFFFAOYSA-N |
[Fe+]C(=O)[Fe+]1SCNCS1.[C-]#N.[C-]#N.[C- ]#[O+].[C-]#[O+].[C-]#[O+]; C1NC[S]2[Fe+ ]3([S]1[Fe+]2(C3=O)([C-]#N)([C-]#[O+])[C -]#[O+])([C-]#N)[C-]#[O+] |
Binuclear [FeFe], di(thiomethyl)amine, carbon monoxide, cyanide cluster (-CO form) |
| 33439 | MHY | 0 | C15 H15 F2 N3 O5 | InChI=1S/C15H15F2N3O5/c1- 6(21)12(18)14-19-10(15(25 )20(14)5-11(22)23)4-7-2-8 (16)13(24)9(17)3-7/h2-4,6 ,12,21,24H,5,18H2,1H3,(H, 22,23)/b10-4-/t6-,12+/m1/ s1; JOCWFVNTLFNTOQ-XMJMQUNESA-N |
CC(C(C1=NC(=Cc2cc(c(c(c2)F)O)F)C(=O)N1CC (=O)O)N)O; C[C@H]([C@@H](C1=N/C(=C\c2cc( c(c(c2)F)O)F)/C(=O)N1CC(=O)O)N)O; C[C@@H ](O)[C@H](N)C1=N\C(=C/c2cc(F)c(O)c(F)c2) C(=O)N1CC(O)=O; C[CH](O)[CH](N)C1=NC(=Cc 2cc(F)c(O)c(F)c2)C(=O)N1CC(O)=O; NC(C1=N /C(C(N1CC(O)=O)=O)=C\c2cc(F)c(c(c2)F)O)C (O)C |
{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
| 33440 | MHZ | 2 | C14 H24 N8 O3 | InChI=1S/C14H24N8O3/c1-21 (4-2-3-20-16)5-8-10(23)11 (24)14(25-8)22-7-19-9-12( 15)17-6-18-13(9)22/h6-8,1 0-11,14,20,23-24H,2-5,16H 2,1H3,(H2,15,17,18)/t8-,1 0-,11-,14-/m1/s1; MYNRDUPGBPOWQT-IDTAVKCVSA-N |
CN(CCCNN)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O; CN(CCCNN)C[CH]1O[CH]([CH](O)[CH]1O)n2cn c3c(N)ncnc23; C[N@@](CCCNN)C[C@@H]1[C@H] ([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O; CN( CCCNN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c nc3c(N)ncnc23; n2c1c(ncnc1n(c2)C3OC(C(O) C3O)CN(CCCNN)C)N |
5'-DEOXY-5'-[(3-HYDRAZINOPROPYL)METHYLAMINO]ADENOSINE |
| 33441 | MI0 ZINC000034163497 |
0 | C12 H22 F2 N2 O2 | InChI=1S/C12H22F2N2O2/c1- 16-11(18)12(13,14)10(17)9 (15)7-8-5-3-2-4-6-8/h8-10 ,17H,2-7,15H2,1H3,(H,16,1 8)/t9-,10+/m0/s1; ZJXKKRMJDAUFQJ-VHSXEESVSA-N |
CNC(=O)C(C(C(CC1CCCCC1)N)O)(F)F; CNC(=O) C([C@@H]([C@H](CC1CCCCC1)N)O)(F)F; O=C(N C)C(F)(F)C(O)C(N)CC1CCCCC1; CNC(=O)C(F)( F)[CH](O)[CH](N)CC1CCCCC1; CNC(=O)C(F)(F )[C@H](O)[C@@H](N)CC1CCCCC1 |
(3R,4S)-4-azanyl-5-cyclohexyl-2,2-difluoro-3-hydroxy-N-methyl-pentanamide |
| 33442 | MI1 CHEMBL221959 DB08895 ZINC000003818808 |
6 | C16 H20 N6 O | InChI=1S/C16H20N6O/c1-11- 5-8-22(14(23)3-6-17)9-13( 11)21(2)16-12-4-7-18-15(1 2)19-10-20-16/h4,7,10-11, 13H,3,5,8-9H2,1-2H3,(H,18 ,19,20)/t11-,13+/m1/s1; UJLAWZDWDVHWOW-YPMHNXCESA-N |
C[C@@H]1CCN(C[C@@H]1N(C)c2c3cc[nH]c3ncn2 )C(=O)CC#N; C[C@@H]1CCN(C[C@@H]1N(C)c2nc nc3[nH]ccc23)C(=O)CC#N; CC1CCN(CC1N(C)c2 c3cc[nH]c3ncn2)C(=O)CC#N; C[CH]1CCN(C[CH ]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N; N#CCC( =O)N3CC(N(c1ncnc2c1ccn2)C)C(C)CC3 |
3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile; CP-690,550 |
| 33443 | MI2 DB08184 ZINC000024805501 |
1 | C16 H15 N3 | InChI=1S/C16H15N3/c1-10-4 -2-3-5-13(10)15-9-12-8-11 (16(17)18)6-7-14(12)19-15 /h2-9,19H,1H3,(H3,17,18); YOZKTHGEOJHIDP-UHFFFAOYSA-N |
[H]N=C(c1ccc2c(c1)cc([nH]2)c3ccccc3C)N; [H]/N=C(\c1ccc2c(c1)cc([nH]2)c3ccccc3C)/ N; [N@H]=C(c1cc2c(cc1)nc(c2)c3ccccc3C)N; Cc1ccccc1c2[nH]c3ccc(cc3c2)C(N)=N |
2-(2-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE |
| 33444 | MI3 ZINC000058639094 |
2 | C18 H22 N5 O15 P3 | InChI=1S/C18H22N5O15P3/c1 -19-10-5-3-2-4-9(10)18(26 )36-14-11(6-34-40(30,31)3 8-41(32,33)37-39(27,28)29 )35-17(13(14)24)23-8-22-1 2-15(23)20-7-21-16(12)25/ h2-5,7-8,11,13-14,17,19,2 4H,6H2,1H3,(H,30,31)(H,32 ,33)(H,20,21,25)(H2,27,28 ,29)/t11-,13-,14-,17-/m1/ s1; YLGJGIQMPBUPHB-LSCFUAHRSA-N |
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2cnc1 c2N=CNC1=O)C(O)C4OC(=O)c3ccccc3NC; CNc1c cccc1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O) n3cnc4c3N=CNC4=O)CO[P@](=O)(O)O[P@@](=O) (O)OP(=O)(O)O; CNc1ccccc1C(=O)OC2C(OC(C2 O)n3cnc4c3N=CNC4=O)COP(=O)(O)OP(=O)(O)OP (=O)(O)O; CNc1ccccc1C(=O)O[C@H]2[C@@H](O )[C@@H](O[C@@H]2CO[P@@](O)(=O)O[P@](O)(= O)O[P](O)(O)=O)n3cnc4C(=O)NC=Nc34; CNc1c cccc1C(=O)O[CH]2[CH](O)[CH](O[CH]2CO[P]( O)(=O)O[P](O)(=O)O[P](O)(O)=O)n3cnc4C(=O )NC=Nc34 |
3'-O-{[2-(methylamino)phenyl]carbonyl}inosine 5'-(tetrahydrogen triphosphate) |
| 33445 | MI4 | 1 | C36 H54 O3 | InChI=1S/C36H54O3/c1-23(6 -4-8-30(37)22-36-19-26-14 -27(20-36)16-28(15-26)21- 36)31-11-12-32-29(7-5-13- 35(31,32)3)10-9-25-17-33( 38)24(2)34(39)18-25/h4,6, 9-10,23,26-28,30-34,37-39 H,2,5,7-8,11-22H2,1,3H3/b 6-4+,29-10+/t23-,26-,27+, 28-,30+,31+,32-,33+,34+,3 5+,36-/m0/s1; GRHLVEDNKGFBSH-QTTWWCOESA-N |
C[C@@H](\C=C\C[C@H](CC12CC3CC(C1)CC(C3)C 2)O)[C@H]4CC[C@@H]\5[C@@]4(CCC/C5=C\C=C6 C[C@H](C(=C)[C@@H](C6)O)O)C; C[C@@H](/C= C/C[C@@H](O)CC12CC3CC(CC(C3)C1)C2)[C@H]4 CC[C@H]5\C(CCC[C@]45C)=C\C=C6/C[C@@H](O) C(=C)[C@H](O)C6; OC6\C(=C)C(O)CC(=C\C=C2 \C1CCC(C1(C)CCC2)C(/C=C/CC(O)CC34CC5CC(C 3)CC(C4)C5)C)\C6; CC(C=CCC(CC12CC3CC(C1) CC(C3)C2)O)C4CCC5C4(CCCC5=CC=C6CC(C(=C)C (C6)O)O)C; C[CH](C=CC[CH](O)CC12CC3CC(CC (C3)C1)C2)[CH]4CC[CH]5C(CCC[C]45C)=CC=C6 C[CH](O)C(=C)[CH](O)C6 |
(1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-6-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hex-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol |
| 33446 | MI5 ZINC000034892297 |
1 | C19 H22 N8 S | InChI=1S/C19H22N8S/c1-12- 6-18(28-25-12)24-17-7-16( 13-4-3-5-20-8-13)23-19-15 (10-22-27(17)19)14-9-21-2 6(2)11-14/h6-7,9-11,13,20 ,24H,3-5,8H2,1-2H3/t13-/m 1/s1; GZPYWHILDNLCNY-CYBMUJFWSA-N |
Cc1cc(sn1)Nc2cc(nc3n2ncc3c4cnn(c4)C)[C@@ H]5CCCNC5; Cn1cc(cn1)c2cnn3c(Nc4snc(C)c4 )cc(nc23)[CH]5CCCNC5; n5sc(Nc2n4ncc(c1cn (nc1)C)c4nc(c2)C3CCCNC3)cc5C; Cc1cc(sn1) Nc2cc(nc3n2ncc3c4cnn(c4)C)C5CCCNC5; Cn1c c(cn1)c2cnn3c(Nc4snc(C)c4)cc(nc23)[C@@H] 5CCCNC5 |
N-(3-methylisothiazol-5-yl)-3-(1-methyl-1H-pyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine |
| 33447 | MI6 CHEMBL1234332 ZINC000058638944 |
3 | C29 H35 Cl2 F N4 O3 | InChI=1S/C29H35Cl2FN4O3/c 1-28(2,3)16-22-29(19-8-7- 17(30)15-21(19)34-27(29)3 8)23(18-5-4-6-20(31)24(18 )32)25(35-22)26(37)33-9-1 0-36-11-13-39-14-12-36/h4 -8,15,22-23,25,35H,9-14,1 6H2,1-3H3,(H,33,37)(H,34, 38)/t22-,23-,25-,29-/m1/s 1; YTBYOWZWBDYLQF-BYHVZLFPSA-N |
CC(C)(C)C[C@H]1N[C@H]([C@@H](c2cccc(Cl)c 2F)[C@]13C(=O)Nc4cc(Cl)ccc34)C(=O)NCCN5C COCC5; CC(C)(C)CC1C2(c3ccc(cc3NC2=O)Cl)C (C(N1)C(=O)NCCN4CCOCC4)c5cccc(c5F)Cl; CC (C)(C)C[CH]1N[CH]([CH](c2cccc(Cl)c2F)[C] 13C(=O)Nc4cc(Cl)ccc34)C(=O)NCCN5CCOCC5; CC(C)(C)C[C@@H]1[C@]2(c3ccc(cc3NC2=O)Cl) [C@@H]([C@@H](N1)C(=O)NCCN4CCOCC4)c5cccc (c5F)Cl |
(2'R,3R,4'R,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide |
| 33448 | MI7 CHEMBL15921 ZINC000026894532 |
1 | C8 H8 N2 O | InChI=1S/C8H8N2O/c1-11-7- 4-2-3-6-5-9-10-8(6)7/h2-5 H,1H3,(H,9,10); QCBANHQTMCETBI-UHFFFAOYSA-N |
COc1cccc2cn[nH]c12; n2cc1cccc(OC)c1n2; C Oc1cccc2c1[nH]nc2 |
7-METHOXY-1H-INDAZOLE |
| 33449 | MI8 | 1 | C29 H48 N2 O5 | InChI=1S/C29H48N2O5/c1-7- 9-27-22(5)26(33)18-28(36- 27)25(31)11-8-10-19(2)14- 21(4)15-20(3)12-13-24(32) 16-23(30)17-29(34)35-6/h7 -13,15,21-28,32-33H,14,16 -18,30-31H2,1-6H3/b9-7+,1 1-8+,13-12+,19-10+,20-15- /t21-,22+,23+,24+,25-,26- ,27+,28+/m1/s1; PLLUXUKFSITXBR-HOMQWXGGSA-N |
COC(=O)C[C@@H](N)C[C@@H](O)/C=C/C(C)=C\[ C@H](C)C/C(C)=C/C=C/[C@@H](N)[C@@H]1C[C@ @H](O)[C@H](C)[C@@H](O1)\C=C\C; CC=CC1C( C(CC(O1)C(C=CC=C(C)CC(C)C=C(C)C=CC(CC(CC (=O)OC)N)O)N)O)C; C/C=C/[C@H]1[C@H]([C@@ H](C[C@H](O1)[C@@H](/C=C/C=C(\C)/C[C@@H] (C)/C=C(/C)\C=C\[C@@H](C[C@@H](CC(=O)OC) N)O)N)O)C; COC(=O)C[CH](N)C[CH](O)C=CC(C )=C[CH](C)CC(C)=CC=C[CH](N)[CH]1C[CH](O) [CH](C)[CH](O1)C=CC |
methyl (3~{S},5~{R},6~{E},8~{Z},10~{R},12~{E},14~{E},16~{R})-3,16-bis(azanyl)-8,10,12-trimethyl-16-[(2~{S},4~{R},5~{S},6~{S})-5-methyl-4-oxidanyl-6-[(~{E})-prop-1-enyl]oxan-2-yl]-5-oxidanyl-hexadeca-6,8,12,14-tetraenoate |
| 33450 | MI9 | 12 | C34 H36 Mo N4 O5 | InChI=1S/C34H38N4O4.Mo.O/ 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)4 2)20(6)28(38-32)15-30-22( 8-2)18(4)27(36-30)14-29(2 1)35-25;;/h13-16H,7-12H2, 1-6H3,(H4,35,36,37,38,39, 40,41,42);;/q;+2;/p-2/b25 -13-,26-13-,27-14-,28-15- ,29-14-,30-15-,31-16-,32- 16-;;; BVPDTXBFNWLJAZ-HXFTUNQESA-L |
CCC1=C(C)C2=NC1=Cc3n4c(C=C5N=C(C=C6[N](C (=C2)C(=C6CCC(O)=O)C)[Mo]4=O)C(=C5C)CCC( O)=O)c(CC)c3C; CCC1=C(C)C2=NC1=Cc3n4c(C= C5N=C(C=C6[N@](C(=C2)C(=C6CCC(O)=O)C)[Mo ]4=O)C(=C5C)CCC(O)=O)c(CC)c3C; CCc1c(c2n 3c1C=C4C(=C(C5=[N]4[Mo]36(=O)[N]7=C(C=C8 N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)CC)C) CCC(=O)O)C)C |
Oxomolybdenum Mesoporphyrin IX |
| 33451 | MIA ZINC000096095240 |
0 | C16 H24 N5 O7 P S | InChI=1S/C16H24N5O7PS/c1- 8(2)4-5-17-13-10-14(20-16 (19-13)30-3)21(7-18-10)15 -12(23)11(22)9(28-15)6-27 -29(24,25)26/h4,7,9,11-12 ,15,22-23H,5-6H2,1-3H3,(H ,17,19,20)(H2,24,25,26)/t 9-,11-,12-,15-/m1/s1; XBXAAXAANNIENQ-SDBHATRESA-N |
CC(=CCNc1c2c(nc(n1)SC)n(cn2)[C@H]3[C@@H] ([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C; CC(= CCNc1c2c(nc(n1)SC)n(cn2)C3C(C(C(O3)COP(= O)(O)O)O)O)C; OP(=O)(O)OCC1OC(C(C1O)O)n2 cnc3c(NC\C=C(\C)C)nc(nc23)SC; CSc1nc(NCC =C(C)C)c2ncn([CH]3O[CH](CO[P](O)(O)=O)[C H](O)[CH]3O)c2n1; CSc1nc(NCC=C(C)C)c2ncn ([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C @H]3O)c2n1 |
2-METHYLTHIO-N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE |
| 33452 | MIB DB08186 ZINC000012379249 |
1 | C13 H13 N O | InChI=1S/C13H13NO/c1-10(1 5)7-8-11-9-14(2)13-6-4-3- 5-12(11)13/h3-9H,1-2H3/b8 -7+; HCYQBFAGILCNRB-BQYQJAHWSA-N |
O=C(\C=C\c2c1ccccc1n(c2)C)C; CC(=O)\C=C\ c1cn(c2c1cccc2)C; Cn1cc(C=CC(C)=O)c2cccc c12; CC(=O)C=Cc1cn(c2c1cccc2)C; Cn1cc(/C =C/C(C)=O)c2ccccc12 |
(3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE |
| 33453 | MIC DB04072 ZINC000000902108 |
4 | C7 H10 O7 | InChI=1S/C7H10O7/c1-7(14, 6(12)13)3(5(10)11)2-4(8)9 /h3,14H,2H2,1H3,(H,8,9)(H ,10,11)(H,12,13)/t3-,7-/m 1/s1; HHKPKXCSHMJWCF-WVBDSBKLSA-N |
O=C(O)C(O)(C)C(C(=O)O)CC(=O)O; CC(C(CC(= O)O)C(=O)O)(C(=O)O)O; C[C@@](O)([C@H](CC (O)=O)C(O)=O)C(O)=O; C[C](O)([CH](CC(O)= O)C(O)=O)C(O)=O; C[C@@]([C@H](CC(=O)O)C( =O)O)(C(=O)O)O |
ALPHA-METHYLISOCITRIC ACID |
| 33454 | MID CHEMBL51173 ZINC000003807246 |
3 | C27 H31 N5 O4 S | InChI=1S/C27H31N5O4S/c28- 26(29)21-10-8-19(9-11-21) 16-24(27(34)32-14-4-1-5-1 5-32)31-25(33)18-30-37(35 ,36)23-13-12-20-6-2-3-7-2 2(20)17-23/h2-3,6-13,17,2 4,30H,1,4-5,14-16,18H2,(H 3,28,29)(H,31,33)/t24-/m1 /s1; XXTWZTPVNIYSJZ-XMMPIXPASA-N |
[H]/N=C(/c1ccc(cc1)C[C@H](C(=O)N2CCCCC2) NC(=O)CNS(=O)(=O)c3ccc4ccccc4c3)\N; O=C( N1CCCCC1)C(NC(=O)CNS(=O)(=O)c3cc2ccccc2c c3)Cc4ccc(C(=[N@H])N)cc4; [H]N=C(c1ccc(c c1)CC(C(=O)N2CCCCC2)NC(=O)CNS(=O)(=O)c3c cc4ccccc4c3)N; NC(=N)c1ccc(C[CH](NC(=O)C N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N4CCCCC4 )cc1; NC(=N)c1ccc(C[C@@H](NC(=O)CN[S](=O )(=O)c2ccc3ccccc3c2)C(=O)N4CCCCC4)cc1 |
1-[N-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimidoyl-D-phenylalanyl]piperidine; NAPAP |
| 33455 | MIE CHEMBL170721 DB03587 ZINC000001532681 |
3 | C3 H4 O2 | InChI=1S/C3H4O2/c1-3(5)2- 4/h2H,1H3; AIJULSRZWUXGPQ-UHFFFAOYSA-N |
O=CC(C)=O; CC(=O)C=O | methylglyoxal |
| 33456 | MIF CHEMBL3310890 ZINC000098209179 |
1 | C8 H12 N2 O6 S | InChI=1S/C8H12N2O6S/c9-7- 10-6(15)8(17-7)5(14)4(13) 3(12)2(1-11)16-8/h2-5,11- 14H,1H2,(H2,9,10,15)/t2-, 3-,4+,5-,8-/m1/s1; UADFNVXVJZELQM-UXDJRKLDSA-N |
OC[CH]1O[C]2(SC(=N)NC2=O)[CH](O)[CH](O)[ CH]1O; OC[C@H]1O[C@@]2(SC(=N)NC2=O)[C@H] (O)[C@@H](O)[C@@H]1O; O=C2NC(=[N@H])SC21 OC(C(O)C(O)C1O)CO; C([C@@H]1[C@H]([C@@H] ([C@H]([C@]2(O1)C(=O)NC(=N)S2)O)O)O)O; C (C1C(C(C(C2(O1)C(=O)NC(=N)S2)O)O)O)O |
(5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-imino-6-oxa-1-thia-3-azaspiro[4.5]decan-4-one |
| 33457 | MIG CHEMBL1561 DB00491 ZINC000004097426 |
6 | C8 H17 N O5 | InChI=1S/C8H17NO5/c10-2-1 -9-3-6(12)8(14)7(13)5(9)4 -11/h5-8,10-14H,1-4H2/t5- ,6+,7-,8-/m1/s1; IBAQFPQHRJAVAV-ULAWRXDQSA-N |
C1[C@@H]([C@H]([C@@H]([C@H]([N@@]1CCO)CO )O)O)O; C1C(C(C(C(N1CCO)CO)O)O)O; OCCN1C [CH](O)[CH](O)[CH](O)[CH]1CO; OCCN1C[C@H ](O)[C@@H](O)[C@H](O)[C@H]1CO |
(2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol; Miglitol |
| 33458 | MIH CHEMBL1738839 ZINC000043193740 |
1 | C25 H19 Cl2 F2 N3 O | InChI=1S/C25H19Cl2F2N3O/c 26-19-2-1-3-20(27)23(19)2 5-24-17(8-11-32(25)33)18( 16-5-4-15(28)12-21(16)29) 13-22(31-24)14-6-9-30-10- 7-14/h1-5,8,11-14,30H,6-7 ,9-10H2; WLMGLORLNFEUDG-UHFFFAOYSA-N |
[O-][n+]1ccc2c(cc(nc2c1c3c(Cl)cccc3Cl)C4 CCNCC4)c5ccc(F)cc5F; Fc1ccc(c(F)c1)c2cc( nc3c2cc[n+]([O-])c3c4c(Cl)cccc4Cl)C5CCNC C5; c1cc(c(c(c1)Cl)c2c3c(cc[n+]2[O-])c(c c(n3)C4CCNCC4)c5ccc(cc5F)F)Cl |
8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-2-piperidin-4-yl-1,7-naphthyridine 7-oxide |
| 33459 | MII CHEMBL575 DB01603 ZINC000003831070 |
2 | C17 H20 N2 O6 S | InChI=1S/C17H20N2O6S/c1-1 7(2)12(16(22)23)19-14(21) 11(15(19)26-17)18-13(20)1 0-8(24-3)6-5-7-9(10)25-4/ h5-7,11-12,15H,1-4H3,(H,1 8,20)(H,22,23)/t11-,12+,1 5-/m1/s1; RJQXTJLFIWVMTO-TYNCELHUSA-N |
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O) c3c(cccc3OC)OC)C(=O)O)C; COc1cccc(OC)c1C (=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C (O)=O; COc1cccc(OC)c1C(=O)N[CH]2[CH]3SC( C)(C)[CH](N3C2=O)C(O)=O; CC1(C(N2C(S1)C( C2=O)NC(=O)c3c(cccc3OC)OC)C(=O)O)C |
methicillin |
| 33460 | MIJ | 1 | C28 H35 N5 O6 | InChI=1S/C28H35N5O6/c1-29 -27(38)24(35)21(16-19-11- 12-30-25(19)36)32-26(37)2 2(14-18-9-10-18)33-13-5-8 -20(28(33)39)31-23(34)15- 17-6-3-2-4-7-17/h2-8,13,1 8-19,21-22,24,35H,9-12,14 -16H2,1H3,(H,29,38)(H,30, 36)(H,31,34)(H,32,37)/t19 -,21-,22-,24+/m0/s1; QZDBNMWKNRLEHS-NRTAZHGZSA-N |
CNC(=O)C(C(CC1CCNC1=O)NC(=O)C(CC2CC2)N3C =CC=C(C3=O)NC(=O)Cc4ccccc4)O; CNC(=O)[C@ H](O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](C C2CC2)N3C=CC=C(NC(=O)Cc4ccccc4)C3=O; CNC (=O)[C@@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[ C@H](CC2CC2)N3C=CC=C(C3=O)NC(=O)Cc4ccccc 4)O; CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC (=O)[CH](CC2CC2)N3C=CC=C(NC(=O)Cc4ccccc4 )C3=O |
(2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[2-oxidanylidene-3-(2-phenylethanoylamino)pyridin-1-yl]propanoyl]amino]-~{N}-methyl-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butanamide |
| 33461 | MIK ZINC000006393769 |
0 | C12 H18 N4 O2 | InChI=1S/C12H18N4O2/c13-1 0(12(17)18)3-1-2-6-16-11( 14)9-4-7-15-8-5-9/h4-5,7- 8,10H,1-3,6,13H2,(H2,14,1 6)(H,17,18)/t10-/m0/s1; PJJTVLHYIWKZDX-JTQLQIEISA-N |
c1cnccc1/C(=N/CCCC[C@@H](C(=O)O)N)/N; O= C(O)C(N)CCCC/N=C(/c1ccncc1)N; N[CH](CCCC N=C(N)c1ccncc1)C(O)=O; N[C@@H](CCCCN=C(N )c1ccncc1)C(O)=O; c1cnccc1C(=NCCCCC(C(=O )O)N)N |
METHYL ISONICOTINIMIDATE LYSINE |
| 33462 | MIL CHEMBL189 DB00235 ZINC000009224016 |
2 | C12 H9 N3 O | InChI=1S/C12H9N3O/c1-8-11 (9-2-4-14-5-3-9)6-10(7-13 )12(16)15-8/h2-6H,1H3,(H, 15,16); PZRHRDRVRGEVNW-UHFFFAOYSA-N |
CC1=C(C=C(C(=O)N1)C#N)c2ccncc2; CC1=C(C= C(C#N)C(=O)N1)c2ccncc2; N#CC1=CC(=C(NC1= O)C)c2ccncc2 |
MILRINONE |
| 33463 | MIM CHEMBL6269 DB02477 ZINC000014880363 |
3 | C33 H52 N6 O4 | InChI=1S/C33H52N6O4/c1-25 -35-20-22-39(25)21-8-6-11 -27-13-15-28(16-14-27)23- 31(41)37-30(24-40)33(43)3 8-29(12-5-7-18-34)32(42)3 6-19-17-26-9-3-2-4-10-26/ h13-16,20,22,26,29-30,40H ,2-12,17-19,21,23-24,34H2 ,1H3,(H,36,42)(H,37,41)(H ,38,43)/t29-,30-/m0/s1; WHLPIOSHBKQGHA-KYJUHHDHSA-N |
Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C (=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3; Cc1n ccn1CCCCc2ccc(CC(=O)N[C@@H](CO)C(=O)N[C@ @H](CCCCN)C(=O)NCCC3CCCCC3)cc2; O=C(NCCC 1CCCCC1)C(NC(=O)C(NC(=O)Cc2ccc(cc2)CCCCn 3ccnc3C)CO)CCCCN; Cc1nccn1CCCCc2ccc(cc2) CC(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NCCC3CCCC C3; Cc1nccn1CCCCc2ccc(CC(=O)N[CH](CO)C(= O)N[CH](CCCCN)C(=O)NCCC3CCCCC3)cc2 |
[CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL-BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE |
| 33464 | MIN CHEMBL125181 DB08187 ZINC000100036469 |
1 | C22 H34 N4 O2 | InChI=1S/C22H34N4O2/c1-24 -19(14-16-6-3-2-4-7-16)22 (28)26-13-5-8-20(26)21(27 )25-15-17-9-11-18(23)12-1 0-17/h2-4,6-7,17-20,24H,5 ,8-15,23H2,1H3,(H,25,27)/ t17-,18-,19-,20+/m1/s1; MDSVGJAUFNXYRR-WTGUMLROSA-N |
CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N CC3CCC(CC3)N; O=C(NCC1CCC(N)CC1)C3N(C(=O )C(NC)Cc2ccccc2)CCC3; CN[C@H](Cc1ccccc1) C(=O)N2CCC[C@H]2C(=O)NC[C@@H]3CC[C@@H](N )CC3; CNC(Cc1ccccc1)C(=O)N2CCCC2C(=O)NCC 3CCC(CC3)N; CN[CH](Cc1ccccc1)C(=O)N2CCC[ CH]2C(=O)NC[CH]3CC[CH](N)CC3 |
METHYL-PHE-PRO-AMINO-CYCLOHEXYLGLYCINE |
| 33465 | MIO ZINC000001604212 |
6 | C4 H6 N2 O | InChI=1S/C4H6N2O/c1-3-2-4 (5)7-6-3/h2H,5H2,1H3; FNXYWHTZDAVRTB-UHFFFAOYSA-N |
Cc1cc(N)on1; Cc1cc(on1)N; n1oc(N)cc1C | 3-methyl-1,2-oxazol-5-amine |
| 33466 | MIP CHEMBL144888 DB03976 |
0 | C3 H9 O4 P | InChI=1/C3H9O4P/c1-3(2)7- 8(4,5)6/h3H,1-2H3,(H2,4,5 ,6)/f/h4-5H; QPPQHRDVPBTVEV-NUMVZRSTCF |
CC(C)OP(=O)(O)O; CC(C)O[P](O)(O)=O; O=P( O)(O)OC(C)C |
MONOISOPROPYL ESTER PHOSPHONIC ACID |
| 33467 | MIQ | 4 | C17 H17 N3 O5 | InChI=1S/C17H17N3O5/c21-1 4-4-3-13(15(22)18-14)20-1 6(23)11-2-1-10(9-12(11)17 (20)24)19-5-7-25-8-6-19/h 1-2,9,13H,3-8H2,(H,18,21, 22)/t13-/m0/s1; CCCSRHUSXCBFJZ-ZDUSSCGKSA-N |
c1cc2c(cc1N3CCOCC3)C(=O)N(C2=O)C4CCC(=O) NC4=O; O=C1NC(=O)CCC1N1C(=O)c2cc(ccc2C1= O)N1CCOCC1; c1cc2c(cc1N3CCOCC3)C(=O)N(C2 =O)[C@H]4CCC(=O)NC4=O; O=C1CC[CH](N2C(=O )c3ccc(cc3C2=O)N4CCOCC4)C(=O)N1; O=C1CC[ C@H](N2C(=O)c3ccc(cc3C2=O)N4CCOCC4)C(=O) N1 |
2-[(3S)-2,6-dioxopiperidin-3-yl]-5-(morpholin-4-yl)-1H-isoindole-1,3(2H)-dione |
| 33468 | MIR | 0 | C5 H12 N O6 P | InChI=1S/C5H12NO6P/c1-2-1 1-13(9,10)12-3-4(6)5(7)8/ h4H,2-3,6H2,1H3,(H,7,8)(H ,9,10)/t4-/m0/s1; ULHXUTHSGPNKSO-BYPYZUCNSA-N |
CCO[P](O)(=O)OC[CH](N)C(O)=O; CCO[P@](=O )(O)OC[C@@H](C(=O)O)N; CCO[P@@](O)(=O)OC [C@H](N)C(O)=O; O=P(OCC)(OCC(N)C(=O)O)O; CCOP(=O)(O)OCC(C(=O)O)N |
Monoethylphosphorylserine; O-[(S)-ethoxy(hydroxy)phosphoryl]-L-serine |
| 33469 | MIS DB01805 ZINC000006364759 |
0 | C6 H14 N O6 P | InChI=1S/C6H14NO6P/c1-4(2 )13-14(10,11)12-3-5(7)6(8 )9/h4-5H,3,7H2,1-2H3,(H,8 ,9)(H,10,11)/t5-/m0/s1; DALHHSOTZKMXMV-YFKPBYRVSA-N |
CC(C)O[P@](=O)(O)OC[C@@H](C(=O)O)N; CC(C )O[P](O)(=O)OC[CH](N)C(O)=O; CC(C)OP(=O) (O)OCC(C(=O)O)N; O=P(OCC(N)C(=O)O)(OC(C) C)O; CC(C)O[P@@](O)(=O)OC[C@H](N)C(O)=O |
MONOISOPROPYLPHOSPHORYLSERINE |
| 33470 | MIT | 2 | C23 H37 N6 O5 S | InChI=1S/C23H36N6O5S/c1-1 4-8-10-29(18(12-14)22(31) 32)21(30)17(6-4-9-26-23(2 4)25)28-35(33,34)19-7-3-5 -16-11-15(2)13-27-20(16)1 9/h3,5,7,14-15,17-18,27-2 8H,4,6,8-13H2,1-2H3,(H,31 ,32)(H4,24,25,26)/p+1/t14 -,15-,17+,18-/m1/s1; KXNPVXPOPUZYGB-XYVMCAHJSA-O |
C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](C CCNC(N)=[NH2+])N[S](=O)(=O)c2cccc3C[C@@H ](C)CNc23; CC1CCN(C(C1)C(=O)O)C(=O)C(CCC NC(=[NH2+])N)NS(=O)(=O)c2cccc3c2NCC(C3)C ; O=C(N1C(C(=O)O)CC(C)CC1)C(NS(=O)(=O)c3 cccc2c3NCC(C)C2)CCCNC(=[NH2+])\N; C[C@@H ]1CCN([C@H](C1)C(=O)O)C(=O)[C@H](CCCNC(= [NH2+])N)NS(=O)(=O)c2cccc3c2NC[C@@H](C3) C; C[CH]1CCN([CH](C1)C(O)=O)C(=O)[CH](CC CNC(N)=[NH2+])N[S](=O)(=O)c2cccc3C[CH](C )CNc23 |
amino{[(4S)-5-[(2R,4R)-2-carboxy-4-methylpiperidin-1-yl]-4-({[(3R)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonyl}amino)-5-oxopentyl]amino}methaniminium; R-argatroban; MQPA; MD-805; MITSUBISHI INHIBITOR |
| 33471 | MIU CHEMBL387841 ZINC000016051611 |
1 | C20 H32 F3 N7 O3 S | InChI=1S/C20H32F3N7O3S/c2 1-20(22,23)15-4-1-5-16(14 -15)34(32,33)28-17(6-2-8- 27-19(25)26)18(31)30-12-1 0-29(11-13-30)9-3-7-24/h1 ,4-5,14,17,28H,2-3,6-13,2 4H2,(H4,25,26,27)/t17-/m0 /s1; KGJKWHCPJPBEJP-KRWDZBQOSA-N |
FC(F)(F)c1cc(ccc1)S(=O)(=O)NC(C(=O)N2CCN (CCCN)CC2)CCC/N=C(\\N)N; c1cc(cc(c1)S(=O )(=O)NC(CCCN=C(N)N)C(=O)N2CCN(CC2)CCCN)C (F)(F)F; c1cc(cc(c1)S(=O)(=O)N[C@@H](CCC N=C(N)N)C(=O)N2CCN(CC2)CCCN)C(F)(F)F; NC CCN1CCN(CC1)C(=O)[CH](CCCN=C(N)N)N[S](=O )(=O)c2cccc(c2)C(F)(F)F; NCCCN1CCN(CC1)C (=O)[C@H](CCCN=C(N)N)N[S](=O)(=O)c2cccc( c2)C(F)(F)F |
N-{(1S)-1-{[4-(3-AMINOPROPYL)PIPERAZIN-1-YL]CARBONYL}-4-[(DIAMINOMETHYLENE)AMINO]BUTYL}-3-(TRIFLUOROMETHYL)BENZENESULFONAMIDE; L-ARGININE TEMPLATE INHIBITOR CS107 |
| 33472 | MIV ZINC000087528531 |
10 | C37 H61 N O11 | InChI=1S/C37H61NO11/c1-11 -29-26(20-45-37-35(44-10) 34(43-9)31(41)25(6)47-37) 14-12-13-15-28(39)22(3)18 -23(4)33(21(2)16-17-30(40 )48-29)49-36-32(42)27(38( 7)8)19-24(5)46-36/h12-17, 21-27,29,31-37,41-42H,11, 18-20H2,1-10H3/b14-12+,15 -13+,17-16+/t21-,22+,23-, 24+,25+,26+,27-,29+,31+,3 2+,33+,34+,35+,36-,37+/m0 /s1; DBTIHDIIXPQOFR-JMHKOBKLSA-N |
CC[CH]1OC(=O)C=C[CH](C)[CH](O[CH]2O[CH]( C)C[CH]([CH]2O)N(C)C)[CH](C)C[CH](C)C(=O )C=CC=C[CH]1CO[CH]3O[CH](C)[CH](O)[CH](O C)[CH]3OC; CC[C@H]1OC(=O)\C=C\[C@H](C)[C @@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N( C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@ @H]1CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC )[C@H]3OC; CCC1C(C=CC=CC(=O)C(CC(C(C(C=C C(=O)O1)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)COC 3C(C(C(C(O3)C)O)OC)OC; CC[C@@H]1[C@H](\C =C\C=C\C(=O)[C@@H](C[C@@H]([C@@H]([C@H]( \C=C\C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H ](O2)C)N(C)C)O)C)C)CO[C@H]3[C@@H]([C@@H] ([C@@H]([C@H](O3)C)O)OC)OC |
MYCINAMICIN IV |
| 33473 | MIW CHEMBL5438554 |
1 | C33 H38 F2 N5 O7 P S2 | InChI=1S/C33H38F2N5O7PS2/ c1-32(2,3)28(37-29(42)26- 16-19-15-20(8-10-24(19)50 -26)33(34,35)48(45,46)47) 31(44)40-13-6-7-23(40)30( 43)39(14-12-27(41)38(4)5) 21-9-11-25-22(17-21)36-18 -49-25/h8-11,15-18,23,28H ,6-7,12-14H2,1-5H3,(H,37, 42)(H2,45,46,47)/t23-,28+ /m0/s1; GKPJRLZYUBSWJX-NEKDWFFYSA-N |
CC(C)(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N(CC C(=O)N(C)C)c2ccc3c(c2)ncs3)NC(=O)c4cc5cc (ccc5s4)C(F)(F)P(=O)(O)O; CN(C)C(=O)CCN( C(=O)[CH]1CCCN1C(=O)[CH](NC(=O)c2sc3ccc( cc3c2)C(F)(F)[P](O)(O)=O)C(C)(C)C)c4ccc5 scnc5c4; CC(C)(C)C(C(=O)N1CCCC1C(=O)N(CC C(=O)N(C)C)c2ccc3c(c2)ncs3)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)c2sc3 ccc(cc3c2)C(F)(F)[P](O)(O)=O)C(C)(C)C)c4 ccc5scnc5c4; CN(C)C(=O)CCN(c1ccc2scnc2c1 )C(=O)C1CCCN1C(=O)C(NC(=O)c1cc2cc(ccc2s1 )C(F)(F)P(=O)(O)O)C(C)(C)C |
N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(1,3-benzothiazol-5-yl)-N,N-dimethyl-beta-alaninamide |
| 33474 | MIX CHEMBL58 DB01204 ZINC000003794794 |
14 | C22 H28 N4 O6 | InChI=1S/C22H28N4O6/c27-1 1-9-23-5-7-25-13-1-2-14(2 6-8-6-24-10-12-28)18-17(1 3)21(31)19-15(29)3-4-16(3 0)20(19)22(18)32/h1-4,23- 30H,5-12H2; KKZJGLLVHKMTCM-UHFFFAOYSA-N |
OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O) c3C(=O)c12; O=C2c1c(c(NCCNCCO)ccc1NCCNCC O)C(=O)c3c2c(O)ccc3O; c1cc(c2c(c1NCCNCCO )C(=O)c3c(ccc(c3C2=O)O)O)NCCNCCO |
1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)-9,10-ANTHRACENEDIONE; MITOXANTRONE; 1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)ANTHRA-9,10-QUINONE |
| 33475 | MIY ZINC000014879992 |
37 | C23 H27 N3 O7 | InChI=1S/C23H27N3O7/c1-25 (2)12-5-6-13(27)15-10(12) 7-9-8-11-17(26(3)4)19(29) 16(22(24)32)21(31)23(11,3 3)20(30)14(9)18(15)28/h5- 6,9,11,17,27,29-30,33H,7- 8H2,1-4H3,(H2,24,32)/t9-, 11-,17-,23-/m0/s1; DYKFCLLONBREIL-KVUCHLLUSA-N |
CN(C)c1ccc(c2c1CC3CC4C(C(=C(C(=O)C4(C(=C 3C2=O)O)O)C(=O)N)O)N(C)C)O; CN(C)[CH]1[C H]2C[CH]3Cc4c(ccc(O)c4C(=O)C3=C(O)[C]2(O )C(=O)C(=C1O)C(N)=O)N(C)C; O=C(N)C1=C(O) C(N(C)C)C2CC4C(=C(O)C2(O)C1=O)C(=O)c3c(c (ccc3O)N(C)C)C4; CN(C)c1ccc(c2c1C[C@H]3C [C@H]4[C@@H](C(=C(C(=O)[C@]4(C(=C3C2=O)O )O)C(=O)N)O)N(C)C)O; CN(C)[C@H]1[C@@H]2C [C@@H]3Cc4c(ccc(O)c4C(=O)C3=C(O)[C@]2(O) C(=O)C(=C1O)C(N)=O)N(C)C |
(4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2- CARBOXAMIDE; MINOCYCLINE |
| 33476 | MIZ CHEMBL1234341 ZINC000006187776 |
1 | C13 H18 N3 | InChI=1S/C13H18N3/c1-10-6 -11(2)16(12(3)7-10)5-4-13 -8-14-9-15-13/h6-9H,4-5H2 ,1-3H3,(H,14,15)/q+1; OTRDYFGWTSDQPE-UHFFFAOYSA-N |
Cc1cc([n+](c(c1)C)CCc2c[nH]cn2)C; Cc1cc( C)[n+](CCc2c[nH]cn2)c(C)c1; n1c(cnc1)CC[ n+]2c(cc(cc2C)C)C |
1-[2-(1H-imidazol-4-yl)ethyl]-2,4,6-trimethylpyridinium |
| 33477 | MJ0 | 2 | C29 H37 N5 O6 | InChI=1S/C29H37N5O6/c1-30 -28(39)25(36)22(17-20-13- 14-31-26(20)37)33-27(38)2 3(16-19-9-10-19)34-15-5-8 -21(29(34)40)32-24(35)12- 11-18-6-3-2-4-7-18/h2-8,1 5,19-20,22-23,25,36H,9-14 ,16-17H2,1H3,(H,30,39)(H, 31,37)(H,32,35)(H,33,38)/ t20-,22-,23-,25+/m0/s1; ZZWBXRBGXJAYNA-ALJFMCDRSA-N |
CNC(=O)[C@H](O)[C@H](C[C@@H]1CCNC1=O)NC( =O)[C@H](CC2CC2)N3C=CC=C(NC(=O)CCc4ccccc 4)C3=O; CNC(=O)[C@@H]([C@H](C[C@@H]1CCNC 1=O)NC(=O)[C@H](CC2CC2)N3C=CC=C(C3=O)NC( =O)CCc4ccccc4)O; CNC(=O)C(C(CC1CCNC1=O)N C(=O)C(CC2CC2)N3C=CC=C(C3=O)NC(=O)CCc4cc ccc4)O; CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O )NC(=O)[CH](CC2CC2)N3C=CC=C(NC(=O)CCc4cc ccc4)C3=O |
(2R,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxidanylidene-3-(3-phenylpropanoylamino)pyridin-1-yl]propanoyl]amino]-N-methyl-2-oxidanyl-4-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butanamide; (S)-3-((S)-3-cyclopropyl-2-(2-oxo-3-(3-phenylpropanamido)pyridin-1(2H)-yl)propanamido)-N-methyl-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide; RK-90 inhibitor (covalently bound to protein) |
| 33478 | MJ1 | 0 | C15 H15 F2 N3 O5 | InChI=1S/C15H15F2N3O5/c1- 6(21)13(18)14-19-8(15(25) 20(14)5-10(23)24)4-7-2-3- 9(22)12(17)11(7)16/h2-4,6 ,13,21-22H,5,18H2,1H3,(H, 23,24)/b8-4-/t6-,13+/m1/s 1; LFWWOBUEEPZQHA-IVTRNPMTSA-N |
C[C@@H](O)[C@H](N)C1=NC(=C\c2ccc(O)c(F)c 2F)/C(=O)N1CC(O)=O; C1(=NC(C(N1CC(O)=O)= O)=[C@H]c2c(c(F)c(cc2)O)F)C(C(O)C)N; CC( C(C1=NC(=Cc2ccc(c(c2F)F)O)C(=O)N1CC(=O)O )N)O; C[CH](O)[CH](N)C1=NC(=Cc2ccc(O)c(F )c2F)C(=O)N1CC(O)=O; C[C@H]([C@@H](C1=N/ C(=C\c2ccc(c(c2F)F)O)/C(=O)N1CC(=O)O)N)O |
{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(2,3-difluoro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
| 33479 | MJ2 ZINC000037466972 |
1 | C8 H11 N O2 S | InChI=1S/C8H11NO2S/c1-6-3 -7(2)5-8(4-6)12(9,10)11/h 3-5H,1-2H3,(H2,9,10,11); BRPHYVPAIXLWED-UHFFFAOYSA-N |
Cc1cc(cc(c1)S(=O)(=O)N)C; Cc1cc(C)cc(c1) [S](N)(=O)=O |
3,5-dimethylbenzenesulfonamide |
| 33480 | MJ3 ZINC000095628035 |
4 | C19 H28 N4 O18 P2 | InChI=1S/C19H28N4O18P2/c1 -6(24)20-10-11(21-7(2)25) 18(39-15(13(10)28)17(30)3 1)40-43(35,36)41-42(33,34 )37-5-8-12(27)14(29)16(38 -8)23-4-3-9(26)22-19(23)3 2/h3-4,8,10-16,18,27-29H, 5H2,1-2H3,(H,20,24)(H,21, 25)(H,30,31)(H,33,34)(H,3 5,36)(H,22,26,32)/t8-,10- ,11+,12-,13+,14-,15+,16-, 18-/m1/s1; GZLIMKLKXDFTJR-ZVWGYSLJSA-N |
CC(=O)N[CH]1[CH](O)[CH](O[CH](O[P](O)(=O )O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N 3C=CC(=O)NC3=O)[CH]1NC(C)=O)C(O)=O; O=C1 C=CN(C(=O)N1)C1OC(COP(=O)(O)OP(=O)(O)OC2 OC(C(O)C(NC(C)=O)C2NC(C)=O)C(=O)O)C(O)C1 O; CC(=O)N[C@@H]1[C@@H]([C@H](O[C@@H]([C @H]1O)C(=O)O)OP(=O)(O)OP(=O)(O)OC[C@@H]2 [C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O) O)NC(=O)C; CC(=O)NC1C(C(OC(C1O)C(=O)O)OP (=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)N C3=O)O)O)NC(=O)C; CC(=O)N[C@H]1[C@H](O)[ C@H](O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H ]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3= O)[C@H]1NC(C)=O)C(O)=O |
(2~{S},3~{S},4~{R},5~{S},6~{R})-4,5-diacetamido-6-[[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxane-2-carboxylic acid; UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronic acid |
| 33481 | MJ4 ZINC000000360078 |
2 | C9 H15 N O S | InChI=1S/C9H15NOS/c1-7(11 )5-10-6-9-4-3-8(2)12-9/h3 -4,7,10-11H,5-6H2,1-2H3/t 7-/m1/s1; JLVFMHMDKADIAM-SSDOTTSWSA-N |
N(CC(C)O)Cc1ccc(s1)C; C[CH](O)CNCc1sc(C) cc1; Cc1ccc(s1)CNCC(C)O; C[C@@H](O)CNCc1 sc(C)cc1; Cc1ccc(s1)CNC[C@@H](C)O |
(2R)-1-{[(5-methylthiophen-2-yl)methyl]amino}propan-2-ol |
| 33482 | MJ5 CHEMBL148755 ZINC000013559002 |
8 | C13 H12 O2 | InChI=1S/C13H12O2/c1-10-7 -8-13(12(14)9-10)15-11-5- 3-2-4-6-11/h2-9,14H,1H3; HUPPMDCSGSHZHI-UHFFFAOYSA-N |
O(c1ccccc1)c2ccc(cc2O)C; Cc1ccc(Oc2ccccc 2)c(O)c1; Cc1ccc(c(c1)O)Oc2ccccc2 |
5-methyl-2-phenoxyphenol |
| 33483 | MJ6 CHEMBL5430356 |
1 | C32 H38 Br F2 N4 O7 P S | InChI=1S/C32H38BrF2N4O7PS /c1-31(2,3)27(36-28(41)25 -18-19-17-20(8-13-24(19)4 8-25)32(34,35)47(44,45)46 )30(43)39-15-6-7-23(39)29 (42)38(16-14-26(40)37(4)5 )22-11-9-21(33)10-12-22/h 8-13,17-18,23,27H,6-7,14- 16H2,1-5H3,(H,36,41)(H2,4 4,45,46)/t23-,27+/m0/s1; QHZWEMYLRQTCHK-WNCULLNHSA-N |
CC(C)(C)C(C(=O)N1CCCC1C(=O)N(CCC(=O)N(C) C)c2ccc(cc2)Br)NC(=O)c3cc4cc(ccc4s3)C(F) (F)P(=O)(O)O; CN(C)C(=O)CCN(c1ccc(Br)cc1 )C(=O)C1CCCN1C(=O)C(NC(=O)c1cc2cc(ccc2s1 )C(F)(F)P(=O)(O)O)C(C)(C)C; CN(C)C(=O)CC N(C(=O)[CH]1CCCN1C(=O)[CH](NC(=O)c2sc3cc c(cc3c2)C(F)(F)[P](O)(O)=O)C(C)(C)C)c4cc c(Br)cc4; CC(C)(C)[C@@H](C(=O)N1CCC[C@H] 1C(=O)N(CCC(=O)N(C)C)c2ccc(cc2)Br)NC(=O) c3cc4cc(ccc4s3)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)c4ccc(Br)cc4 |
N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(4-bromophenyl)-N,N-dimethyl-beta-alaninamide |
| 33484 | MJ7 CHEMBL5185202 |
5 | C27 H31 Cl N6 O3 S | InChI=1S/C27H31ClN6O3S/c2 8-20-8-6-18(7-9-20)19-5-3 -4-17(12-19)13-30-10-1-2- 11-38-14-21-23(35)24(36)2 7(37-21)34-16-33-22-25(29 )31-15-32-26(22)34/h3-9,1 2,15-16,21,23-24,27,30,35 -36H,1-2,10-11,13-14H2,(H 2,29,31,32)/t21-,23-,24-, 27-/m1/s1; UDFJXRJYAZANFF-VBHAUSMQSA-N |
c1cc(cc(c1)c2ccc(cc2)Cl)CNCCCCSC[C@@H]3[ C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O; Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCCCNCc4cc cc(c4)c5ccc(Cl)cc5)[CH](O)[CH]3O; C1(OC( C(C1O)O)n3c2ncnc(c2nc3)N)CSCCCCNCc5cc(c4 ccc(cc4)Cl)ccc5; Nc1ncnc2n(cnc12)[C@@H]3 O[C@H](CSCCCCNCc4cccc(c4)c5ccc(Cl)cc5)[C @@H](O)[C@H]3O; c1cc(cc(c1)c2ccc(cc2)Cl) CNCCCCSCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O |
5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}butyl)-5'-thioadenosine |
| 33485 | MJ8 | 1 | C24 H42 N9 O12 P S2 | InChI=1S/C24H42N9O12PS2/c 1-24(2,10-44-46(39,40)41) 19(37)22(38)28-4-3-15(34) 27-5-6-47-13(7-25)9-48(42 ,43)32-8-14-17(35)18(36)2 3(45-14)33-12-31-16-20(26 )29-11-30-21(16)33/h11-14 ,17-19,23,32,35-37H,3-10, 25H2,1-2H3,(H,27,34)(H,28 ,38)(H2,26,29,30)(H2,39,4 0,41)/t13-,14-,17-,18-,19 +,23-/m1/s1; AKPDLNPLPXRYTO-XGVFZYDCSA-N |
O=S(NCC1C(O)C(O)C(O1)n2cnc3c2ncnc3N)(=O) CC(SCCNC(=O)CCNC(C(O)C(COP(=O)(O)O)(C)C) =O)CN; CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O) NCCSC(CN)CS(=O)(=O)NCC1C(C(C(O1)n2cnc3c2 ncnc3N)O)O)O; CC(C)(CO[P](O)(O)=O)[CH](O )C(=O)NCCC(=O)NCCS[CH](CN)C[S](=O)(=O)NC [CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc2 3; CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCC C(=O)NCCS[C@H](CN)C[S](=O)(=O)NC[C@H]1O[ C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCC S[C@H](CN)CS(=O)(=O)NC[C@@H]1[C@H]([C@H] ([C@@H](O1)n2cnc3c2ncnc3N)O)O)O |
5'-({[(2R)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}propyl]sulfonyl}amino)-5'-deoxyadenosine |
| 33486 | MJA ZINC000021981246 |
4 | C19 H30 O5 | InChI=1S/C19H30O5/c1-11-7 -13-4-3-12(2)16(19(13)17( 22)8-11)6-5-14(20)9-15(21 )10-18(23)24/h3-4,7,11-12 ,14-17,19-22H,5-6,8-10H2, 1-2H3,(H,23,24)/t11-,12-, 14+,15+,16-,17-,19-/m0/s1; FJQFRDAWQRBFCG-IRUSZSJRSA-N |
CC1CC(C2C(C(C=CC2=C1)C)CCC(CC(CC(=O)O)O) O)O; O=C(O)CC(O)CC(O)CCC2C(C=CC1=CC(CC(O )C12)C)C; C[C@@H]1C[C@@H]([C@@H]2[C@H]([ C@H](C=CC2=C1)C)CC[C@H](C[C@H](CC(=O)O)O )O)O; C[CH]1C[CH](O)[CH]2[CH](CC[CH](O)C [CH](O)CC(O)=O)[CH](C)C=CC2=C1; C[C@@H]1 C[C@H](O)[C@@H]2[C@@H](CC[C@@H](O)C[C@@H ](O)CC(O)=O)[C@@H](C)C=CC2=C1 |
(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid; Monacolin J acid |
| 33487 | MJB CHEMBL3183736 ZINC000019230137 |
1 | C6 H14 N2 O | InChI=1S/C6H14N2O/c9-6-5- 8-3-1-7-2-4-8/h7,9H,1-6H2; WFCSWCVEJLETKA-UHFFFAOYSA-N |
C1CN(CCN1)CCO; OCCN1CCNCC1 | 2-piperazin-1-ylethanol |
| 33488 | MJC | 3 | C61 H103 O9 P | InChI=1S/C61H103O9P/c1-46 (2)23-13-24-47(3)25-14-26 -48(4)27-15-28-49(5)29-16 -30-50(6)31-17-32-51(7)33 -18-34-52(8)35-19-36-53(9 )37-20-38-54(10)39-21-40- 55(11)41-22-42-56(12)43-4 4-68-71(66,67)70-61-60(65 )59(64)58(63)57(45-62)69- 61/h23,25,27,29,31,33,35, 37,39,41,56-65H,13-22,24, 26,28,30,32,34,36,38,40,4 2-45H2,1-12H3,(H,66,67)/b 47-25+,48-27?,49-29-,50-3 1?,51-33+,52-35+,53-37+,5 4-39-,55-41?/t56-,57-,58- ,59+,60+,61+/m1/s1; FVCCNKBLEFCPJO-ALFQADJPSA-N |
C[C@H](CCC=C(C)CCC=C(C)CC/C=C(\C)/CC/C=C (\C)/CC/C=C(\C)/CCC=C(C)CC/C=C(/C)\CC/C= C(\C)/CC/C=C(\C)/CCC=C(C)C)CCOP(=O)(O)O[ C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O) O; C[C@@H](CCO[P](O)(=O)O[C@@H]1O[C@H](C O)[C@@H](O)[C@H](O)[C@@H]1O)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)CC C=C(C)C; C[CH](CCO[P](O)(=O)O[CH]1O[CH]( CO)[CH](O)[CH](O)[CH]1O)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; CC(CCC=C(C)CC C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CC C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CCOP(=O) (O)OC1C(C(C(C(O1)CO)O)O)O |
dolichyl phosphate mannose |
| 33489 | MJD | 1 | C33 H42 F2 N4 O8 S | InChI=1S/C33H42F2N4O8S/c1 -17(2)13-39(48(42,43)23-5 -6-26-29(12-23)46-32(37-2 6)36-18(3)4)14-28(40)27(9 -19-7-21(34)11-22(35)8-19 )38-33(41)47-30-20-10-24- 25(30)16-45-31(24)44-15-2 0/h5-8,11-12,17-18,20,24- 25,27-28,30-31,40H,9-10,1 3-16H2,1-4H3,(H,36,37)(H, 38,41)/t20-,24-,25-,27+,2 8-,30+,31+/m1/s1; CWXXPJPGGDAFCZ-LZEUUTFHSA-N |
C12CC3COC1OCC2C3OC(=O)NC(Cc4cc(cc(c4)F)F )C(O)CN(CC(C)C)S(=O)(=O)c5cc6c(cc5)nc(o6 )NC(C)C; CC(C)CN(CC(C(Cc1cc(cc(c1)F)F)NC (=O)OC2C3CC4C2COC4OC3)O)S(=O)(=O)c5ccc6c (c5)oc(n6)NC(C)C; CC(C)CN(C[CH](O)[CH](C c1cc(F)cc(F)c1)NC(=O)O[CH]2[CH]3CO[CH]4O C[CH]2[CH]4C3)[S](=O)(=O)c5ccc6nc(NC(C)C )oc6c5; CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F) cc(F)c1)NC(=O)O[C@H]2[C@H]3CO[C@H]4OC[C@ @H]2[C@H]4C3)[S](=O)(=O)c5ccc6nc(NC(C)C) oc6c5; CC(C)CN(C[C@H]([C@H](Cc1cc(cc(c1) F)F)NC(=O)O[C@H]2[C@@H]3C[C@@H]4[C@H]2CO [C@@H]4OC3)O)S(=O)(=O)c5ccc6c(c5)oc(n6)N C(C)C |
(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate |
| 33490 | MJE CHEMBL4435145 |
5 | C20 H12 Cl2 N2 O3 S | InChI=1S/C20H12Cl2N2O3S/c 1-10-9-15-18(28-10)17(11- 5-7-12(8-6-11)20(26)27)23 -24(15)19(25)16-13(21)3-2 -4-14(16)22/h2-9H,1H3,(H, 26,27); LDKVVDVRWBVBGM-UHFFFAOYSA-N |
Cc1cc2c(s1)c(nn2C(=O)c3c(cccc3Cl)Cl)c4cc c(cc4)C(=O)O; Cc1sc2c(c1)n(nc2c3ccc(cc3) C(O)=O)C(=O)c4c(Cl)cccc4Cl |
4-[1-[2,6-bis(chloranyl)phenyl]carbonyl-5-methyl-thieno[3,2-c]pyrazol-3-yl]benzoic acid |
| 33491 | MJF ZINC000095573294 |
1 | C18 H15 Cl O5 | InChI=1S/C18H15ClO5/c19-1 3-8-6-12(7-9-13)15(20)10- 14(11-4-2-1-3-5-11)16(17( 21)22)18(23)24/h1-9,14,16 H,10H2,(H,21,22)(H,23,24) /t14-/m0/s1; XOOQYQRTMFAOAP-AWEZNQCLSA-N |
OC(=O)C([C@@H](CC(=O)c1ccc(Cl)cc1)c2cccc c2)C(O)=O; c1ccc(cc1)C(CC(=O)c2ccc(cc2)C l)C(C(=O)O)C(=O)O; OC(=O)C([CH](CC(=O)c1 ccc(Cl)cc1)c2ccccc2)C(O)=O; c1ccc(cc1)[C @H](CC(=O)c2ccc(cc2)Cl)C(C(=O)O)C(=O)O; O=C(c1ccc(Cl)cc1)CC(c2ccccc2)C(C(=O)O)C( =O)O |
[(1R)-3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid |
| 33492 | MJG ZINC000014191480 |
1 | C32 H41 N5 O4 S2 | InChI=1S/C32H41N5O4S2/c1- 20-16-26(41-7)25(30(40)37 -14-12-36(13-15-37)22(3)3 8)17-27(20)42-28-19-34-31 (43-28)35-29(39)24-10-8-2 3(9-11-24)18-33-21(2)32(4 ,5)6/h8-11,16-17,19,21,33 H,12-15,18H2,1-7H3,(H,34, 35,39)/t21-/m0/s1; ZHXNIYGJAOPMSO-NRFANRHFSA-N |
Cc1cc(c(cc1Sc2cnc(s2)NC(=O)c3ccc(cc3)CNC (C)C(C)(C)C)C(=O)N4CCN(CC4)C(=O)C)OC; CO c1cc(C)c(Sc2sc(NC(=O)c3ccc(CN[C@@H](C)C( C)(C)C)cc3)nc2)cc1C(=O)N4CCN(CC4)C(C)=O; COc1cc(C)c(Sc2sc(NC(=O)c3ccc(CN[CH](C)C (C)(C)C)cc3)nc2)cc1C(=O)N4CCN(CC4)C(C)=O ; O=C(Nc3ncc(Sc2cc(C(=O)N1CCN(C(=O)C)CC1 )c(OC)cc2C)s3)c4ccc(cc4)CNC(C)C(C)(C)C; Cc1cc(c(cc1Sc2cnc(s2)NC(=O)c3ccc(cc3)CN[ C@@H](C)C(C)(C)C)C(=O)N4CCN(CC4)C(=O)C)O C |
N-[5-({5-[(4-acetylpiperazin-1-yl)carbonyl]-4-methoxy-2-methylphenyl}sulfanyl)-1,3-thiazol-2-yl]-4-({[(1S)-1,2,2-trimethylpropyl]amino}methyl)benzamide |
| 33493 | MJH | 1 | C19 H25 N5 O2 | InChI=1S/C19H25N5O2/c20-1 6(11-14-5-2-1-3-6-14)19(2 6)24-10-4-7-17(24)18(25)2 2-9-8-15-12-21-13-23-15/h 1-3,5-6,12-13,16-17H,4,7- 11,20H2,(H,21,23)(H,22,25 )/t16-,17+/m1/s1; VZRYMNJWZAFRGA-SJORKVTESA-N |
c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCCc3c[nH] cn3)N; N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2 C(=O)NCCc3c[nH]cn3; c1ccc(cc1)C[C@H](C(= O)N2CCC[C@H]2C(=O)NCCc3c[nH]cn3)N; N[CH] (Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCCc3c[nH ]cn3 |
(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]pyrrolidine-2-carboxamide |
| 33494 | MJI CHEMBL1234344 ZINC000015546241 |
7 | C22 H44 F3 O6 P | InChI=1S/C22H44F3O6P/c1-3 -4-5-6-7-8-9-10-11-12-13- 14-15-16-17-29-18-21(31-3 2(26,27)28-2)19-30-20-22( 23,24)25/h21H,3-20H2,1-2H 3,(H,26,27)/t21-/m1/s1; XPTFBVFCGHXMRK-OAQYLSRUSA-N |
CCCCCCCCCCCCCCCCOC[C@H](COCC(F)(F)F)O[P@ ](=O)(O)OC; FC(F)(F)COCC(OP(=O)(OC)O)COC CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCOCC(COC C(F)(F)F)OP(=O)(O)OC; CCCCCCCCCCCCCCCCOC [CH](COCC(F)(F)F)O[P](O)(=O)OC; CCCCCCCC CCCCCCCCOC[C@H](COCC(F)(F)F)O[P@@](O)(=O )OC |
1-HEXADECYL-3-TRIFLUOROETHYL-SN-GLYCERO-2-PHOSPHATE METHANE; MJ33 INHIBITOR |
| 33495 | MJJ ZINC000077270375 |
6 | C14 H23 N O10 | InChI=1S/C14H23NO10/c1-6( 16)15-10-8(18)4-14(23-3,1 3(21)22)25-12(10)11(20)9( 19)5-24-7(2)17/h8-12,18-2 0H,4-5H2,1-3H3,(H,15,16)( H,21,22)/t8-,9+,10+,11+,1 2+,14+/m0/s1; NIEBVOWRRSQMQG-KXEMTNKZSA-N |
CC(=O)NC1C(CC(OC1C(C(COC(=O)C)O)O)(C(=O) O)OC)O; CO[C]1(C[CH](O)[CH](NC(C)=O)[CH] (O1)[CH](O)[CH](O)COC(C)=O)C(O)=O; CO[C@ @]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C @H](O)[C@H](O)COC(C)=O)C(O)=O; CC(=O)N[C @@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](C OC(=O)C)O)O)(C(=O)O)OC)O; OC1C(NC(C)=O)C (OC(C1)(C(O)=O)OC)C(C(O)COC(=O)C)O |
methyl 9-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid; methyl 9-O-acetyl-5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid; methyl 9-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulosidonic acid; methyl 9-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosidonic acid; methyl 9-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-galacto-non-2-ulosidonic acid |
| 33496 | MJK | 1 | C19 H22 Br N3 O2 S | InChI=1S/C19H22BrN3O2S/c2 0-17-9-8-14(26-17)12-22-1 8(24)16-7-4-10-23(16)19(2 5)15(21)11-13-5-2-1-3-6-1 3/h1-3,5-6,8-9,15-16H,4,7 ,10-12,21H2,(H,22,24)/t15 -,16+/m1/s1; HHWGPQDAJQABMP-CVEARBPZSA-N |
c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NC c3ccc(s3)Br)N; N[C@H](Cc1ccccc1)C(=O)N2C CC[C@H]2C(=O)NCc3sc(Br)cc3; N[CH](Cc1ccc cc1)C(=O)N2CCC[CH]2C(=O)NCc3sc(Br)cc3; c 1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccc(s3) Br)N |
(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-bromanylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide |
| 33497 | MJL ZINC000095628038 |
12 | C19 H28 N4 O18 P2 | InChI=1S/C19H28N4O18P2/c1 -6(24)20-10-11(21-7(2)25) 18(39-15(13(10)28)17(30)3 1)40-43(35,36)41-42(33,34 )37-5-8-12(27)14(29)16(38 -8)23-4-3-9(26)22-19(23)3 2/h3-4,8,10-16,18,27-29H, 5H2,1-2H3,(H,20,24)(H,21, 25)(H,30,31)(H,33,34)(H,3 5,36)(H,22,26,32)/t8-,10- ,11-,12-,13+,14-,15+,16-, 18-/m1/s1; GZLIMKLKXDFTJR-LTMKHLKMSA-N |
CC(=O)N[CH]1[CH](O)[CH](O[CH](O[P](O)(=O )O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N 3C=CC(=O)NC3=O)[CH]1NC(C)=O)C(O)=O; CC(= O)N[C@H]1[C@H](O)[C@H](O[C@H](O[P](O)(=O )O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H ]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O)C(O)= O; O=C1C=CN(C(=O)N1)C1OC(COP(=O)(O)OP(=O )(O)OC2OC(C(O)C(NC(C)=O)C2NC(C)=O)C(=O)O )C(O)C1O; CC(=O)N[C@@H]1[C@H]([C@H](O[C@ @H]([C@H]1O)C(=O)O)OP(=O)(O)OP(=O)(O)OC[ C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC 3=O)O)O)NC(=O)C; CC(=O)NC1C(C(OC(C1O)C(= O)O)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=C C(=O)NC3=O)O)O)NC(=O)C |
(2~{S},3~{S},4~{R},5~{R},6~{R})-4,5-diacetamido-6-[[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxane-2-carboxylic acid; UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronate |
| 33498 | MJM | 2 | C22 H21 N O2 | InChI=1S/C22H21NO2/c1-15- 21(22(24)19-9-5-6-10-20(1 9)23-15)16-11-13-18(14-12 -16)25-17-7-3-2-4-8-17/h2 -4,7-8,11-14,19H,5-6,9-10 H2,1H3/t19-/m0/s1; HIEQRZFLXIDNCA-IBGZPJMESA-N |
CC1=C(C(=O)[CH]2CCCCC2=N1)c3ccc(Oc4ccccc 4)cc3; CC1=C(C(=O)C2CCCCC2=N1)c3ccc(cc3) Oc4ccccc4; CC1=C(C(=O)[C@H]2CCCCC2=N1)c3 ccc(Oc4ccccc4)cc3 |
(4aS)-2-methyl-3-(4-phenoxyphenyl)-5,6,7,8-tetrahydroquinolin-4(4aH)-one |
| 33499 | MJN CHEMBL5572793 |
6 | C33 H35 N5 O4 | InChI=1S/C33H35N5O4/c1-21 -16-30(39)36-27-10-8-23(1 7-26(21)27)19-31(40)38-14 -12-22(13-15-38)18-29(32( 41)34-2)37-33(42)28-11-9- 25(20-35-28)24-6-4-3-5-7- 24/h3-11,16-17,20,22,29H, 12-15,18-19H2,1-2H3,(H,34 ,41)(H,36,39)(H,37,42)/t2 9-/m1/s1; KTPZIQXMURKYQT-GDLZYMKVSA-N |
CNC(=O)[C@@H](CC1CCN(CC1)C(=O)Cc2ccc3NC( =O)C=C(C)c3c2)NC(=O)c4ccc(cn4)c5ccccc5; O=C(Cc1ccc2NC(=O)C=C(C)c2c1)N1CCC(CC(NC( =O)c2ccc(cn2)c2ccccc2)C(=O)NC)CC1; CC1=C C(=O)Nc2c1cc(cc2)CC(=O)N3CCC(CC3)C[C@H]( C(=O)NC)NC(=O)c4ccc(cn4)c5ccccc5; CNC(=O )[CH](CC1CCN(CC1)C(=O)Cc2ccc3NC(=O)C=C(C )c3c2)NC(=O)c4ccc(cn4)c5ccccc5; CC1=CC(= O)Nc2c1cc(cc2)CC(=O)N3CCC(CC3)CC(C(=O)NC )NC(=O)c4ccc(cn4)c5ccccc5 |
N-[(2R)-1-(methylamino)-3-{1-[(4-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetyl]piperidin-4-yl}-1-oxopropan-2-yl]-5-phenylpyridine-2-carboxamide |
| 33500 | MJO CHEMBL5176327 |
24 | C19 H21 N O5 | InChI=1S/C19H21NO5/c1-11- 15(21)16(22)17(23)19(25-1 1)20-18(24)14-9-5-8-13(10 -14)12-6-3-2-4-7-12/h2-11 ,15-17,19,21-23H,1H3,(H,2 0,24)/t11-,15+,16+,17-,19 -/m0/s1; KFRIUGARMXQWFO-QFFBLRJASA-N |
C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)NC(=O )c2cccc(c2)c3ccccc3)O)O)O; C[C@@H]1O[C@H ](NC(=O)c2cccc(c2)c3ccccc3)[C@@H](O)[C@H ](O)[C@@H]1O; C[CH]1O[CH](NC(=O)c2cccc(c 2)c3ccccc3)[CH](O)[CH](O)[CH]1O; CC1C(C( C(C(O1)NC(=O)c2cccc(c2)c3ccccc3)O)O)O |
N-(beta-L-Fucopyranosyl)-biphenyl-3-carboxamide; ~{N}-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]-3-phenyl-benzamide |
| 33501 | MJP CHEMBL3422660 ZINC000231375140 |
1 | C17 H14 N4 O2 | InChI=1S/C17H14N4O2/c18-8 -11-10-20-16-6-5-14(7-15( 11)16)23-13-3-1-12(2-4-13 )21-17(22)9-19/h1-7,10,20 H,9,19H2,(H,21,22); FTYQKBVNGALNLT-UHFFFAOYSA-N |
c1cc(ccc1NC(=O)CN)Oc2ccc3c(c2)c(c[nH]3)C #N; NCC(=O)Nc1ccc(Oc2ccc3[nH]cc(C#N)c3c2 )cc1; O=C(Nc3ccc(Oc1cc2c(cc1)ncc2C#N)cc3 )CN |
2-azanyl-N-[4-[(3-cyano-1H-indol-5-yl)oxy]phenyl]ethanamide |
| 33502 | MJQ CHEMBL2325429 DB05546 |
0 | C31 H33 Cl N2 O3 | InChI=1S/C31H33ClN2O3/c1- 20(2)28(34(17-7-16-33)31( 36)23-12-10-21(3)11-13-23 )30-26(18-22-8-5-4-6-9-22 )29(35)25-15-14-24(32)19- 27(25)37-30/h4-6,8-15,19- 20,28H,7,16-18,33H2,1-3H3 /t28-/m1/s1; PGXYIBJJCLWJST-MUUNZHRXSA-N |
CC(C)[CH](N(CCCN)C(=O)c1ccc(C)cc1)C2=C(C c3ccccc3)C(=O)c4ccc(Cl)cc4O2; O=C(c1ccc( cc1)C)N(CCCN)C(C=3Oc2cc(Cl)ccc2C(=O)C=3C c4ccccc4)C(C)C; Cc1ccc(cc1)C(=O)N(CCCN)[ C@@H](C2=C(C(=O)c3ccc(cc3O2)Cl)Cc4ccccc4 )C(C)C; Cc1ccc(cc1)C(=O)N(CCCN)C(C2=C(C( =O)c3ccc(cc3O2)Cl)Cc4ccccc4)C(C)C; CC(C) [C@@H](N(CCCN)C(=O)c1ccc(C)cc1)C2=C(Cc3c cccc3)C(=O)c4ccc(Cl)cc4O2 |
N-(3-azanylpropyl)-N-[(1R)-1-[7-chloranyl-4-oxidanylidene-3-(phenylmethyl)chromen-2-yl]-2-methyl-propyl]-4-methyl-benzamide |
| 33503 | MJR | 1 | C12 H12 Cl N3 O | InChI=1S/C12H12ClN3O/c1-8 -11(7-14-16-8)15-12(17)6- 9-3-2-4-10(13)5-9/h2-5,7H ,6H2,1H3,(H,14,16)(H,15,1 7); YSMRCXUJRFLNNU-UHFFFAOYSA-N |
Cc1c(c[nH]n1)NC(=O)Cc2cccc(c2)Cl; O=C(Nc 1c[NH]nc1C)Cc1cccc(Cl)c1; Cc1n[nH]cc1NC( =O)Cc2cccc(Cl)c2 |
2-(3-chlorophenyl)-N-(3-methyl-1H-pyrazol-4-yl)acetamide |
| 33504 | MJS | 0 | C6 H18 B N2 O2 | InChI=1S/C6H17BN2O2/c1-11 -7(10)6(9)4-2-3-5-8/h6,10 H,2-5,8-9H2,1H3/p+1/t6-/m 0/s1; POFYNIGXYSRKTM-LURJTMIESA-O |
B(C(CCCC[NH3+])N)(O)OC; OB(OC)C(N)CCCC[N H3+]; B([C@H](CCCC[NH3+])N)(O)OC; COB(O) [CH](N)CCCC[NH3+]; COB(O)[C@@H](N)CCCC[N H3+] |
(5R)-5-amino-5-[hydroxy(methoxy)boranyl]pentan-1-aminium |
| 33505 | MJT | 1 | C14 H11 N O2 S | InChI=1S/C14H11NO2S/c15-1 8(16,17)14-12-7-3-1-5-10( 12)9-11-6-2-4-8-13(11)14/ h1-9H,(H2,15,16,17); FKFZOFZWJNHJDE-UHFFFAOYSA-N |
N[S](=O)(=O)c1c2ccccc2cc3ccccc13; c1ccc2 c(c1)cc3ccccc3c2S(=O)(=O)N |
anthracene-9-sulfonamide |
| 33506 | MJU ZINC000095920909 |
1 | C21 H18 N8 S | InChI=1S/C21H18N8S/c22-12 -5-8-29(11-12)20-17-14-3- 1-2-4-15(14)26-19(17)27-2 1(28-20)30-13-9-16-18(25- 10-13)24-7-6-23-16/h1-4,6 -7,9-10,12H,5,8,11,22H2,( H,26,27,28)/t12-/m0/s1; YQQNXOBXIZYKPR-LBPRGKRZSA-N |
N[CH]1CCN(C1)c2nc(Sc3cnc4nccnc4c3)nc5[nH ]c6ccccc6c25; N[C@H]1CCN(C1)c2nc(Sc3cnc4 nccnc4c3)nc5[nH]c6ccccc6c25; c1ccc2c(c1) c3c([nH]2)nc(nc3N4CCC(C4)N)Sc5cc6c(nccn6 )nc5; c1ccc2c(c1)c3c([nH]2)nc(nc3N4CC[C@ @H](C4)N)Sc5cc6c(nccn6)nc5; n2c(nc(c3c1c cccc1nc23)N4CCC(N)C4)Sc5cc6nccnc6nc5 |
(3S)-1-[2-(pyrido[2,3-b]pyrazin-7-ylsulfanyl)-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidin-3-amine |
| 33507 | MJV CHEMBL245621 DB20096 ZINC000000537818 |
4 | C21 H22 Cl F N4 O2 | InChI=1S/C21H22ClFN4O2/c2 2-15-3-6-19-18(13-15)25-2 1(29)27(19)17-7-10-26(11- 8-17)12-9-24-20(28)14-1-4 -16(23)5-2-14/h1-6,13,17H ,7-12H2,(H,24,28)(H,25,29 ); NBHPRWLFLUBAIE-UHFFFAOYSA-N |
c1cc(ccc1C(=O)NCCN2CCC(CC2)N3c4ccc(cc4NC 3=O)Cl)F; Fc1ccc(cc1)C(=O)NCCN2CCC(CC2)N 3C(=O)Nc4cc(Cl)ccc34; c4c3NC(=O)N(C1CCN( CC1)CCNC(=O)c2ccc(cc2)F)c3ccc4Cl |
N-{2-[4-(5-chloro-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]ethyl}-4-fluorobenzamide; Halopemide |
| 33508 | MJW ZINC000000406930 |
2 | C13 H13 N O | InChI=1S/C13H13NO/c14-12- 8-4-5-9-13(12)15-10-11-6- 2-1-3-7-11/h1-9H,10,14H2; PLPVLSBYYOWFKM-UHFFFAOYSA-N |
Nc1ccccc1OCc2ccccc2; c1ccc(cc1)COc2ccccc 2N |
2-phenylmethoxyaniline |
| 33509 | MJX CHEMBL36326 ZINC000000005719 |
4 | C18 H27 N5 O2 | InChI=1S/C18H27N5O2/c19-1 8(20)14-1-3-15(4-2-14)22- 9-11-23(12-10-22)16-5-7-2 1(8-6-16)13-17(24)25/h1-4 ,16H,5-13H2,(H3,19,20)(H, 24,25); QGEGSJUSWLLZLH-UHFFFAOYSA-N |
NC(=N)c1ccc(cc1)N2CCN(CC2)C3CCN(CC3)CC(O )=O; N=C(N)c1ccc(cc1)N1CCN(CC1)C1CCN(CC( =O)O)CC1; c1cc(ccc1C(=N)N)N2CCN(CC2)C3CC N(CC3)CC(=O)O; [H]/N=C(\c1ccc(cc1)N2CCN( CC2)C3CCN(CC3)CC(=O)O)/N |
{4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl}acetic acid |
| 33510 | MJY CHEMBL4446255 ZINC000199842166 |
4 | C23 H26 Br F N4 O2 | InChI=1S/C23H26BrFN4O2/c1 -16(27-21(30)17-5-7-18(24 )8-6-17)14-28-11-9-23(10- 12-28)22(31)26-15-29(23)2 0-4-2-3-19(25)13-20/h2-8, 13,16H,9-12,14-15H2,1H3,( H,26,31)(H,27,30)/t16-/m0 /s1; RFKXAYJUFUZBMA-INIZCTEOSA-N |
CC(CN1CCC2(CC1)C(=O)NCN2c3cccc(c3)F)NC(= O)c4ccc(cc4)Br; C4N(CC(C)NC(c1ccc(cc1)Br )=O)CCC3(C(NCN3c2cccc(c2)F)=O)C4; C[CH]( CN1CCC2(CC1)N(CNC2=O)c3cccc(F)c3)NC(=O)c 4ccc(Br)cc4; C[C@@H](CN1CCC2(CC1)N(CNC2= O)c3cccc(F)c3)NC(=O)c4ccc(Br)cc4; C[C@@H ](CN1CCC2(CC1)C(=O)NCN2c3cccc(c3)F)NC(=O )c4ccc(cc4)Br |
4-bromo-N-{(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl}benzamide |
| 33511 | MJZ ZINC000087496038 |
18 | C17 H26 N4 O17 P2 | InChI=1S/C17H26N4O17P2/c1 -5(22)19-9-8(18)11(25)13( 15(27)28)36-16(9)37-40(32 ,33)38-39(30,31)34-4-6-10 (24)12(26)14(35-6)21-3-2- 7(23)20-17(21)29/h2-3,6,8 -14,16,24-26H,4,18H2,1H3, (H,19,22)(H,27,28)(H,30,3 1)(H,32,33)(H,20,23,29)/t 6-,8-,9-,10-,11+,12-,13+, 14-,16-/m1/s1; RRAQYLXLCYIZBB-HHKCBAECSA-N |
O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP (=O)(OC3OC(C(=O)O)C(O)C(N)C3NC(=O)C)O)O; CC(=O)N[C@@H]1[C@@H](N)[C@H](O)[C@H](O[ C@@H]1O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@ H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)C(O) =O; CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C @@H]1O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2[ C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O )C(=O)O)O)N; CC(=O)N[CH]1[CH](N)[CH](O)[ CH](O[CH]1O[P](O)(=O)O[P](O)(=O)OC[CH]2O [CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)C(O)= O; CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)O CC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O )N |
|
| 33512 | MK0 ZINC000087520428 |
3 | C38 H77 O9 P | InChI=1S/C38H77O9P/c1-7-8 -9-10-11-17-29(2)18-12-19 -30(3)20-13-21-31(4)22-14 -23-32(5)24-15-25-33(6)26 -16-27-45-48(43,44)47-38- 37(42)36(41)35(40)34(28-3 9)46-38/h29-42H,7-28H2,1- 6H3,(H,43,44)/t29-,30-,31 -,32-,33-,34+,35+,36-,37- ,38-/m0/s1; BWDAWKXFHWFXEQ-RIEBCBCMSA-N |
CCCCCCC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH ](C)CCC[CH](C)CCCO[P](O)(=O)O[CH]1O[CH]( CO)[CH](O)[CH](O)[CH]1O; CCCCCCCC(C)CCCC (C)CCCC(C)CCCC(C)CCCC(C)CCCOP(=O)(O)OC1C (C(C(C(O1)CO)O)O)O; CCCCCCC[C@H](C)CCC[C @H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C CCO[P@](=O)(O)O[C@H]1[C@H]([C@H]([C@@H]( [C@H](O1)CO)O)O)O; CCCCCCC[C@H](C)CCC[C@ H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CC CO[P](O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[ C@H](O)[C@@H]1O; O=P(O)(OC1OC(C(O)C(O)C1 O)CO)OCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C )CCCCCCC |
1-O-[(S)-hydroxy{[(4S,8S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-beta-D-mannopyranose |
| 33513 | MK1 CHEMBL115 DB00224 ZINC000022448696 |
36 | C36 H47 N5 O4 | InChI=1S/C36H47N5O4/c1-36 (2,3)39-35(45)31-24-40(22 -26-12-9-15-37-21-26)16-1 7-41(31)23-29(42)19-28(18 -25-10-5-4-6-11-25)34(44) 38-33-30-14-8-7-13-27(30) 20-32(33)43/h4-15,21,28-2 9,31-33,42-43H,16-20,22-2 4H2,1-3H3,(H,38,44)(H,39, 45)/t28-,29+,31+,32-,33+/ m1/s1; CBVCZFGXHXORBI-PXQQMZJSSA-N |
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[ C@@H](Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4 ccccc34)Cc5cccnc5; O=C(NC2c1ccccc1CC2O)C (Cc3ccccc3)CC(O)CN5C(C(=O)NC(C)(C)C)CN(C c4cnccc4)CC5; CC(C)(C)NC(=O)[CH]1CN(CCN1 C[CH](O)C[CH](Cc2ccccc2)C(=O)N[CH]3[CH]( O)Cc4ccccc34)Cc5cccnc5; CC(C)(C)NC(=O)C1 CN(CCN1CC(CC(Cc2ccccc2)C(=O)NC3c4ccccc4C C3O)O)Cc5cccnc5; CC(C)(C)NC(=O)[C@@H]1C[ N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(= O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 |
N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE; INDINAVIR |
| 33514 | MK2 CHEMBL590110 ZINC000044460337 |
11 | C19 H14 N6 O | InChI=1S/C19H14N6O/c20-19 -21-6-5-17(24-19)23-13-7- 12-10-22-25-18(12)14(9-13 )16-8-11-3-1-2-4-15(11)26 -16/h1-10H,(H,22,25)(H3,2 0,21,23,24); IQDDLNJTLVXFQA-UHFFFAOYSA-N |
n1ccc(nc1N)Nc4cc(c3oc2ccccc2c3)c5c(c4)cn n5; c1ccc2c(c1)cc(o2)c3cc(cc4c3[nH]nc4)N c5ccnc(n5)N; Nc1nccc(Nc2cc3cn[nH]c3c(c2) c4oc5ccccc5c4)n1 |
N~4~-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine; N4-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine |
| 33515 | MK3 ZINC000058650277 |
1 | C20 H15 N5 O2 S | InChI=1S/C20H15N5O2S/c1-2 2-19(27)17-9-12-3-2-11(8- 16(12)28-17)14-10-13(4-5- 15(14)26)24-18-6-7-23-20( 21)25-18/h2-10,26H,1H2,(H 3,21,23,24,25); KCQAKLMJFBAMFX-UHFFFAOYSA-N |
C=NC(=O)c1cc2ccc(cc2s1)c3cc(ccc3O)Nc4ccn c(n4)N; Nc1nccc(Nc2ccc(O)c(c2)c3ccc4cc(s c4c3)C(=O)N=C)n1 |
6-{5-[(2-aminopyrimidin-4-yl)amino]-2-hydroxyphenyl}-N-methylidene-1-benzothiophene-2-carboxamide; 6-(5-(2-aminopyrimidin-4-ylamino)-2-hydroxyphenyl)-N-methylbenzo[b]thiophene-2-carboxamide |
| 33516 | MK4 ZINC000584905625 |
1 | C16 H11 Br3 Cl N O4 | InChI=1S/C16H11Br3ClNO4/c 17-8-3-12(18)11(13(19)4-8 )6-21-16(24)10-2-1-9(20)5 -14(10)25-7-15(22)23/h1-5 H,6-7H2,(H,21,24)(H,22,23 ); MOXQMGQGUBSXPN-UHFFFAOYSA-N |
Brc1cc(Br)cc(Br)c1CNC(=O)c2ccc(Cl)cc2OCC (=O)O; c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2c( cc(cc2Br)Br)Br; OC(=O)COc1cc(Cl)ccc1C(=O )NCc2c(Br)cc(Br)cc2Br |
{5-chloro-2-[(2,4,6-tribromobenzyl)carbamoyl]phenoxy}acetic acid |
| 33517 | MK5 CHEMBL2165912 ZINC000095553258 |
2 | C27 H37 Cl2 N3 O7 S | InChI=1S/C27H37Cl2N3O7S/c 1-4-19(2)17-32(40(36,37)2 2-12-10-21(38-3)11-13-22) 18-24(33)23(16-20-8-6-5-7 -9-20)31-27(35)39-15-14-3 0-26(34)25(28)29/h5-13,19 ,23-25,33H,4,14-18H2,1-3H 3,(H,30,34)(H,31,35)/t19- ,23-,24+/m0/s1; JJONTVSMJKRGJO-WDJPJFJCSA-N |
CC[C@H](C)CN(C[C@H]([C@H](Cc1ccccc1)NC(= O)OCCNC(=O)C(Cl)Cl)O)S(=O)(=O)c2ccc(cc2) OC; CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OCCNC( =O)C(Cl)Cl)O)S(=O)(=O)c2ccc(cc2)OC; CC[C @H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O )OCCNC(=O)C(Cl)Cl)[S](=O)(=O)c2ccc(OC)cc 2; CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC (=O)OCCNC(=O)C(Cl)Cl)[S](=O)(=O)c2ccc(OC )cc2; O=S(=O)(N(CC(C)CC)CC(O)C(NC(=O)OCC NC(=O)C(Cl)Cl)Cc1ccccc1)c2ccc(OC)cc2 |
2-[(dichloroacetyl)amino]ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate |
| 33518 | MK6 CHEMBL4297471 DB14937 |
2 | C29 H31 N O6 S | InChI=1S/C29H31NO6S/c1-17 -10-22(35-8-5-9-37(3,33)3 4)11-18(2)26(17)20-7-4-6- 19(12-20)16-36-25-14-21-1 3-23-27(24(21)15-30-25)28 (23)29(31)32/h4,6-7,10-12 ,14-15,23,27-28H,5,8-9,13 ,16H2,1-3H3,(H,31,32)/t23 -,27-,28+/m1/s1; CODQKEMYZZKQAE-QPVYNBJUSA-N |
O=C(O)C1C2C1Cc3c2cnc(c3)OCc4cc(ccc4)c5c( cc(OCCCS(=O)(C)=O)cc5C)C; Cc1cc(cc(c1c2c ccc(c2)COc3cc4c(cn3)C5C(C4)C5C(=O)O)C)OC CCS(=O)(=O)C; Cc1cc(cc(c1c2cccc(c2)COc3c c4c(cn3)[C@H]5[C@@H](C4)[C@@H]5C(=O)O)C) OCCCS(=O)(=O)C; Cc1cc(OCCC[S](C)(=O)=O)c c(C)c1c2cccc(COc3cc4C[C@H]5[C@@H]([C@H]5 c4cn3)C(O)=O)c2; Cc1cc(OCCC[S](C)(=O)=O) cc(C)c1c2cccc(COc3cc4C[CH]5[CH]([CH]5c4c n3)C(O)=O)c2 |
(5aR,6S,6aS)-3-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy][1,1'-biphenyl]-3-yl}methoxy)-5,5a,6,6a-tetrahydrocyclopropa[4,5]cyclopenta[1,2-c]pyridine-6-carboxylic acid |
| 33519 | MK7 ZINC000098209180 |
10 | C12 H22 N4 O6 S | InChI=1S/C12H22N4O6S/c17- 8-16-7-10(15-22-23(19,20) 21)1-2-11(16)12(18)14-9-3 -5-13-6-4-9/h8-11,13,15H, 1-7H2,(H,14,18)(H,19,20,2 1)/t10-,11+/m1/s1; VGHMECNLFQGIJM-MNOVXSKESA-N |
C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O )NC2CCNCC2; O[S](=O)(=O)ON[CH]1CC[CH](N( C1)C=O)C(=O)NC2CCNCC2; O=CN2C(C(=O)NC1CC NCC1)CCC(NOS(=O)(=O)O)C2; O[S](=O)(=O)ON [C@@H]1CC[C@H](N(C1)C=O)C(=O)NC2CCNCC2; C1CC(N(CC1NOS(=O)(=O)O)C=O)C(=O)NC2CCNCC 2 |
(2S,5R)-1-formyl-N-(piperidin-4-yl)-5-[(sulfooxy)amino]piperidine-2-carboxamide; MK-7655, bound form |
| 33520 | MK8 ZINC000017288888 |
0 | C7 H15 N O2 | InChI=1S/C7H15NO2/c1-3-4- 5-7(2,8)6(9)10/h3-5,8H2,1 -2H3,(H,9,10)/t7-/m0/s1; LKZQHZQXROBVOO-ZETCQYMHSA-N |
CCCCC(C)(C(=O)O)N; CCCC[C@@](C)(C(=O)O)N ; CCCC[C@](C)(N)C(O)=O; O=C(O)C(N)(CCCC) C; CCCC[C](C)(N)C(O)=O |
2-methyl-L-norleucine |
| 33521 | MK9 CHEMBL2216830 ZINC000095564544 |
2 | C32 H39 Cl2 N7 O4 | InChI=1S/C32H39Cl2N7O4/c1 -6-26(42)37-23-13-11-12-2 1(16-23)19-41-30-22(18-36 -31(38-30)35-14-9-10-15-3 9(7-2)8-3)20-40(32(41)43) 29-27(33)24(44-4)17-25(45 -5)28(29)34/h6,11-13,16-1 8H,1,7-10,14-15,19-20H2,2 -5H3,(H,37,42)(H,35,36,38 ); DNVFTXQYIYFQBW-UHFFFAOYSA-N |
CCN(CC)CCCCNc1ncc2CN(C(=O)N(Cc3cccc(NC(= O)C=C)c3)c2n1)c4c(Cl)c(OC)cc(OC)c4Cl; CC N(CC)CCCCNc1ncc2c(n1)N(C(=O)N(C2)c3c(c(c c(c3Cl)OC)OC)Cl)Cc4cccc(c4)NC(=O)C=C; Cl c1c(c(c(cc1OC)OC)Cl)N2C(N(c3c(C2)cnc(NCC CCN(CC)CC)n3)Cc4cc(ccc4)NC(\C=C)=O)=O |
N-(3-{[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-{[4-(diethylamino)butyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)prop-2-enamide |
| 33522 | MKA CHEMBL5078848 |
2 | C22 H25 F N4 O2 | InChI=1S/C22H25FN4O2/c1-1 5(24-21(28)16-6-8-17(23)9 -7-16)14-26-12-10-18(11-1 3-26)27-20-5-3-2-4-19(20) 25-22(27)29/h2-9,15,18H,1 0-14H2,1H3,(H,24,28)(H,25 ,29)/t15-/m0/s1; KKKBWVASRHMJPO-HNNXBMFYSA-N |
c4ccc3c(N(C2CCN(CC(C)NC(=O)c1ccc(cc1)F)C C2)C(=O)N3)c4; CC(CN1CCC(CC1)N2c3ccccc3N C2=O)NC(=O)c4ccc(cc4)F; C[CH](CN1CCC(CC1 )N2C(=O)Nc3ccccc23)NC(=O)c4ccc(F)cc4; C[ C@@H](CN1CCC(CC1)N2c3ccccc3NC2=O)NC(=O)c 4ccc(cc4)F; C[C@@H](CN1CCC(CC1)N2C(=O)Nc 3ccccc23)NC(=O)c4ccc(F)cc4 |
4-fluoro-N-{(2S)-1-[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl}benzamide |
| 33523 | MKB CHEMBL5723328 |
2 | C20 H18 N4 O5 S | InChI=1S/C20H18N4O5S/c25- 19(14-1-3-16-13(11-14)5-6 -21-16)23-7-9-24(10-8-23) 30(27,28)15-2-4-17-18(12- 15)29-20(26)22-17/h1-6,11 -12,21H,7-10H2,(H,22,26); HNCVDRFFJZJQRW-UHFFFAOYSA-N |
O=C1Nc2ccc(cc2O1)[S](=O)(=O)N3CCN(CC3)C( =O)c4ccc5[nH]ccc5c4; c1cc2c(cc[nH]2)cc1C (=O)N3CCN(CC3)S(=O)(=O)c4ccc5c(c4)OC(=O) N5 |
6-[4-(1~{H}-indol-5-ylcarbonyl)piperazin-1-yl]sulfonyl-3~{H}-1,3-benzoxazol-2-one |
| 33524 | MKC CHEMBL35033 DB08188 ZINC000001536588 |
1 | C17 H22 N2 O3 | InChI=1S/C17H22N2O3/c1-4- 22-11-19-14(10-13-8-6-5-7 -9-13)15(12(2)3)16(20)18- 17(19)21/h5-9,12H,4,10-11 H2,1-3H3,(H,18,20,21); MLILORUFDVLTSP-UHFFFAOYSA-N |
CCOCN1C(=O)NC(=O)C(=C1Cc2ccccc2)C(C)C; C COCN1C(=C(C(=O)NC1=O)C(C)C)Cc2ccccc2; O= C1C(=C(N(C(=O)N1)COCC)Cc2ccccc2)C(C)C |
6-BENZYL-1-ETHOXYMETHYL-5-ISOPROPYL URACIL |
| 33525 | MKD ZINC000001652266 |
0 | C9 H19 N O2 | InChI=1S/C9H19NO2/c1-3-4- 5-6-7-9(2,10)8(11)12/h3-7 ,10H2,1-2H3,(H,11,12)/t9- /m0/s1; ZVGFZQSYGLIZHE-VIFPVBQESA-N |
CCCCCC[C@@](C)(C(=O)O)N; CCCCCC[C](C)(N) C(O)=O; CCCCCCC(C)(C(=O)O)N; CCCCCC[C@]( C)(N)C(O)=O; O=C(O)C(N)(CCCCCC)C |
(2S)-2-amino-2-methyloctanoic acid |
| 33526 | MKE ZINC000005883700 |
0 | C6 H11 N O3 | InChI=1S/C6H11NO3/c1-4(8) 5(7)2-3-6(9)10/h5H,2-3,7H 2,1H3,(H,9,10)/t5-/m0/s1; BEQNQQMUNXSRBI-YFKPBYRVSA-N |
CC(=O)C(CCC(=O)O)N; CC(=O)[C@H](CCC(=O)O )N; CC(=O)[C@@H](N)CCC(O)=O; O=C(C(N)CCC (=O)O)C; CC(=O)[CH](N)CCC(O)=O |
(4S)-4-AMINO-5-OXOHEXANOIC ACID; METHYLKETONE GLUTAMATE |
| 33527 | MKF | 0 | C6 H12 N2 O4 | InChI=1S/C6H12N2O4/c1-8(2 )6(11)12-3-4(7)5(9)10/h4H ,3,7H2,1-2H3,(H,9,10)/t4- /m0/s1; YZZSSACJQJKEJY-BYPYZUCNSA-N |
CN(C)C(=O)OC[C@H](N)C(O)=O; CN(C)C(=O)OC [CH](N)C(O)=O; CN(C)C(=O)OCC(C(=O)O)N; C N(C)C(=O)OC[C@@H](C(=O)O)N |
(2~{S})-2-azanyl-3-(dimethylcarbamoyloxy)propanoic acid |
| 33528 | MKG CHEMBL5085284 |
6 | C24 H27 F2 N3 O3 | InChI=1S/C24H27F2N3O3/c1- 16(28-22(30)17-5-7-19(25) 8-6-17)15-29-11-9-24(10-1 2-29)21(14-27-23(31)32-24 )18-3-2-4-20(26)13-18/h2- 8,13,16,21H,9-12,14-15H2, 1H3,(H,27,31)(H,28,30)/t1 6-,21-/m0/s1; QLCFHHJOCOKGIV-KKSFZXQISA-N |
CC(CN1CCC2(CC1)C(CNC(=O)O2)c3cccc(c3)F)N C(=O)c4ccc(cc4)F; C[C@@H](CN1CCC2(CC1)[C @@H](CNC(=O)O2)c3cccc(c3)F)NC(=O)c4ccc(c c4)F; N3(CCC1(OC(=O)NCC1c2cc(ccc2)F)CC3) CC(C)NC(=O)c4ccc(cc4)F; C[CH](CN1CCC2(CC 1)OC(=O)NC[CH]2c3cccc(F)c3)NC(=O)c4ccc(F )cc4; C[C@@H](CN1CCC2(CC1)OC(=O)NC[C@H]2 c3cccc(F)c3)NC(=O)c4ccc(F)cc4 |
4-fluoro-N-{(2S)-1-[(5R)-5-(3-fluorophenyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]propan-2-yl}benzamide |
| 33529 | MKH CHEMBL1234349 ZINC000058651014 |
6 | C24 H27 N3 O5 S | InChI=1S/C24H27N3O5S/c28- 22-14-17-26(23(29)25-22)1 5-8-18-33(31,32)27-16-7-1 3-21(27)24(30,19-9-3-1-4- 10-19)20-11-5-2-6-12-20/h 1-6,9-12,14,17,21,30H,7-8 ,13,15-16,18H2,(H,25,28,2 9)/t21-/m1/s1; NBGXNYZRJDHHHU-OAQYLSRUSA-N |
O=S(=O)(N3C(C(O)(c1ccccc1)c2ccccc2)CCC3) CCCN4C=CC(=O)NC4=O; c1ccc(cc1)C(c2ccccc2 )([C@H]3CCCN3S(=O)(=O)CCCN4C=CC(=O)NC4=O )O; OC([CH]1CCCN1[S](=O)(=O)CCCN2C=CC(=O )NC2=O)(c3ccccc3)c4ccccc4; c1ccc(cc1)C(c 2ccccc2)(C3CCCN3S(=O)(=O)CCCN4C=CC(=O)NC 4=O)O; OC([C@H]1CCCN1[S](=O)(=O)CCCN2C=C C(=O)NC2=O)(c3ccccc3)c4ccccc4 |
1-[3-({(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl}sulfonyl)propyl]pyrimidine-2,4(1H,3H)-dione |
| 33530 | MKI | 1 | C15 H15 Cl N2 O | InChI=1S/C15H15ClN2O/c1-1 1-6-7-17-10-14(11)18(2)15 (19)9-12-4-3-5-13(16)8-12 /h3-8,10H,9H2,1-2H3; KTTFDHLIVPVQIE-UHFFFAOYSA-N |
Cc1ccncc1N(C)C(=O)Cc1cccc(Cl)c1; Cc1ccnc c1N(C)C(=O)Cc2cccc(c2)Cl; CN(C(=O)Cc1ccc c(Cl)c1)c2cnccc2C |
2-(3-chlorophenyl)-N-methyl-N-(4-methylpyridin-3-yl)acetamide |
| 33531 | MKK ZINC000028953522 |
2 | C27 H33 F N4 O2 | InChI=1S/C27H33FN4O2/c1-2 0-10-11-24(28)25(18-20)32 -19-27(26(29-32)21(2)33,2 3-8-5-4-6-9-23)12-7-13-30 -14-16-31(17-15-30)22(3)3 4/h4-6,8-11,18H,7,12-17,1 9H2,1-3H3/t27-/m0/s1; RYUBEOMELHCHMO-MHZLTWQESA-N |
Cc1ccc(c(c1)N2CC(C(=N2)C(=O)C)(CCCN3CCN( CC3)C(=O)C)c4ccccc4)F; CC(=O)N1CCN(CCC[C ]2(CN(N=C2C(C)=O)c3cc(C)ccc3F)c4ccccc4)C C1; Cc1ccc(c(c1)N2C[C@@](C(=N2)C(=O)C)(C CCN3CCN(CC3)C(=O)C)c4ccccc4)F; CC(=O)N1C CN(CCC[C@]2(CN(N=C2C(C)=O)c3cc(C)ccc3F)c 4ccccc4)CC1; Fc1ccc(cc1N4N=C(C(=O)C)C(c2 ccccc2)(CCCN3CCN(C(=O)C)CC3)C4)C |
1-[(4R)-4-[3-(4-ACETYLPIPERAZIN-1-YL)PROPYL]-1-(2-FLUORO-5-METHYLPHENYL)-4-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-3-YL]ETHANONE |
| 33532 | MKM CHEMBL365141 ZINC000003995983 |
3 | C25 H41 N O2 | InChI=1S/C25H41NO2/c1-5-2 6(6-2)15-16-28-19-11-13-2 4(3)18(17-19)7-8-20-21-9- 10-23(27)25(21,4)14-12-22 (20)24/h7,19-22H,5-6,8-17 H2,1-4H3/t19-,20-,21-,22- ,24-,25-/m0/s1; DMZCCFMMPHJWQY-BKWLFHPQSA-N |
CCN(CC)CCOC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4 =O)C)C; CCN(CC)CCO[C@H]1CC[C@@]2([C@H]3C C[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)C; CCN(CC)CCO[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4 (C)[C@@H](CCC4=O)[C@@H]3CC=C2C1; CCN(CC) CCO[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](CCC4 =O)[CH]3CC=C2C1; N(CCOC2CCC3(C1CCC4(C(C1 CC=C3C2)CCC4=O)C)C)(CC)CC |
3beta-(2-Diethylaminoethoxy)androst-5-en-17-one |
| 33533 | MKN ZINC000001039495 |
1 | C11 H8 N2 S2 | InChI=1S/C11H8N2S2/c1-2-1 0(14-7-1)11-4-3-9(15-11)8 -5-6-12-13-8/h1-7H,(H,12, 13); JTXMBJSVNQHHPW-UHFFFAOYSA-N |
c1cc(sc1)c2ccc(s2)c3cc[nH]n3; [nH]1ccc(n 1)c2sc(cc2)c3sccc3 |
3-(5-thiophen-2-ylthiophen-2-yl)-1~{H}-pyrazole |
| 33534 | MKO | 4 | C12 H10 O8 V | InChI=1S/2C6H6O3.2O.V/c2* 1-4-6(8)5(7)2-3-9-4;;;/h2 *2-3H,1H3,(H-,7,8);;;/q;; 2*-1;+4/p-2; KTNYRVZCCOTYPZ-UHFFFAOYSA-L |
Cc1[o+]ccc2O[V]3([O-])([O-])(Oc4cc[o+]c( C)c4O3)Oc12; Cc1c2c(cc[o+]1)O[V]3(O2)(Oc 4cc[o+]c(c4O3)C)([O-])[O-] |
8,8-bis($l^{1}-oxidanyl)-2,2'-dimethyl-8,8'-spirobi[3$l^{4},7,9-trioxa-8$l^{6}-vanadabicyclo[4.3.0]nona-1(6),2,4-triene] |
| 33535 | MKP | 1 | C21 H21 N5 O3 | InChI=1S/C21H21N5O3/c1-12 -5-6-13(19(27)24-17-7-8-2 9-25-17)9-15(12)14-10-16- 18(22-11-14)26(20(28)23-1 6)21(2,3)4/h5-11H,1-4H3,( H,23,28)(H,24,25,27); OTRRQGBKFMGRTG-UHFFFAOYSA-N |
Cc1ccc(cc1c2cc3c(nc2)N(C(=O)N3)C(C)(C)C) C(=O)Nc4ccon4; Cc1ccc(cc1c2cnc3N(C(=O)Nc 3c2)C(C)(C)C)C(=O)Nc4ccon4; c1c(ccc(c1c2 cc3c(nc2)N(C(N3)=O)C(C)(C)C)C)C(Nc4ccon4 )=O |
3-(3-tert-butyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)-4-methyl-N-(1,2-oxazol-3-yl)benzamide |
| 33536 | MKQ | 7 | C18 H15 N O2 S | InChI=1S/C18H15NO2S/c19-2 2(20,21)18-12-16(14-7-3-1 -4-8-14)11-17(13-18)15-9- 5-2-6-10-15/h1-13H,(H2,19 ,20,21); PHBFAANGULMPGH-UHFFFAOYSA-N |
N[S](=O)(=O)c1cc(cc(c1)c2ccccc2)c3ccccc3 ; c1ccc(cc1)c2cc(cc(c2)S(=O)(=O)N)c3cccc c3 |
3,5-diphenylbenzenesulfonamide |
| 33537 | MKR CHEMBL250125 ZINC000016052415 |
2 | C27 H31 F N4 O3 | InChI=1S/C27H31FN4O3/c1-1 9(33)26-27(21-7-4-3-5-8-2 1,11-6-12-30-13-15-31(16- 14-30)20(2)34)25-18-35-24 -10-9-22(28)17-23(24)32(2 5)29-26/h3-5,7-10,17,25H, 6,11-16,18H2,1-2H3/t25-,2 7+/m0/s1; BWKAHABETZLDBG-AHKZPQOWSA-N |
CC(=O)C1=NN2c3cc(ccc3OC[C@H]2[C@@]1(CCCN 4CCN(CC4)C(=O)C)c5ccccc5)F; CC(=O)C1=NN2 c3cc(ccc3OCC2C1(CCCN4CCN(CC4)C(=O)C)c5cc ccc5)F; CC(=O)N1CCN(CCC[C]2([CH]3COc4ccc (F)cc4N3N=C2C(C)=O)c5ccccc5)CC1; CC(=O)N 1CCN(CCC[C@]2([C@@H]3COc4ccc(F)cc4N3N=C2 C(C)=O)c5ccccc5)CC1; O=C(N1CCN(CC1)CCCC3 (C(=NN2c4c(OCC23)ccc(F)c4)C(=O)C)c5ccccc 5)C |
1-{(3R,3AR)-3-[3-(4-ACETYLPIPERAZIN-1-YL)PROPYL]-8-FLUORO-3-PHENYL-3A,4-DIHYDRO-3H-PYRAZOLO[5,1-C][1,4]BENZOXAZIN-2-YL}ETHANONE |
| 33538 | MKS CHEMBL323197 ZINC000005430812 |
5 | C24 H26 O6 | InChI=1S/C24H26O6/c1-12(2 )6-8-14-16(25)10-19-21(22 (14)27)23(28)20-15(9-7-13 (3)4)24(29-5)17(26)11-18( 20)30-19/h6-7,10-11,25-27 H,8-9H2,1-5H3; GNRIZKKCNOBBMO-UHFFFAOYSA-N |
COc1c(O)cc2Oc3cc(O)c(CC=C(C)C)c(O)c3C(=O )c2c1CC=C(C)C; CC(=CCc1c(cc2c(c1O)C(=O)c 3c(cc(c(c3CC=C(C)C)OC)O)O2)O)C; C\C(=C/C c3c2C(c1c(c(C\C=C(\C)C)c(O)cc1Oc2cc(O)c3 OC)O)=O)C |
1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one; alpha-Mangostin |
| 33539 | MKT CHEMBL260553 ZINC000005195818 |
4 | C23 H24 O6 | InChI=1S/C23H24O6/c1-11(2 )5-7-13-15(24)9-18-20(22( 13)27)23(28)19-14(8-6-12( 3)4)21(26)16(25)10-17(19) 29-18/h5-6,9-10,24-27H,7- 8H2,1-4H3; VEZXFTKZUMARDU-UHFFFAOYSA-N |
CC(=CCc1c(cc2c(c1O)C(=O)c3c(cc(c(c3CC=C( C)C)O)O)O2)O)C; CC(C)=CCc1c(O)cc2Oc3cc(O )c(O)c(CC=C(C)C)c3C(=O)c2c1O; CC(C)=[C@H ]Cc1c(O)cc2Oc3c(C(c2c1O)=O)c(c(c(c3)O)O) C[C@H]=C(C)C |
1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one; Gamma-mangostin |
| 33540 | MKU CHEMBL464119 ZINC000013382496 |
5 | C24 H26 O6 | InChI=1S/C24H26O6/c1-12(2 )6-7-14-19-17(10-15(25)23 (14)28-5)29-18-11-16-13(8 -9-24(3,4)30-16)21(26)20( 18)22(19)27/h6,10-11,25-2 6H,7-9H2,1-5H3; KJCDBAVVDILRMP-UHFFFAOYSA-N |
CC(=CCc1c2c(cc(c1OC)O)Oc3cc4c(c(c3C2=O)O )CCC(O4)(C)C)C; COc1c(O)cc2Oc3cc4OC(C)(C )CCc4c(O)c3C(=O)c2c1CC=C(C)C; C\C(=C/Cc4 c3C(c2c(c1CCC(C)(C)Oc1cc2Oc3cc(O)c4OC)O) =O)C |
5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H,6H-pyrano[3,2-b]xanthen-6-one; 3-isomangostin |
| 33541 | MKV CHEMBL468902 ZINC000006091048 |
1 | C4 H2 Br3 N | InChI=1S/C4H2Br3N/c5-2-1- 8-4(7)3(2)6/h1,8H; KYSLACCYHUAOAK-UHFFFAOYSA-N |
c1c(c(c([nH]1)Br)Br)Br; c1(c(Br)c(Br)cn1 )Br; Brc1[nH]cc(Br)c1Br |
2,3,4-tribromo-1H-pyrrole |
| 33542 | MKW | 2 | C25 H24 Cl N5 O2 | InChI=1S/C25H24ClN5O2/c1- 3-23(32)30-6-7-31-15(12-3 0)13-33-22-11-27-21-9-16( 19(26)8-17(21)25(22)31)24 -14(2)4-5-20-18(24)10-28- 29-20/h4-5,8-11,15H,3,6-7 ,12-13H2,1-2H3,(H,28,29)/ t15-/m1/s1; FXHOZGODUVOVIF-OAHLLOKOSA-N |
CCC(=O)N1CCN2c3c4cc(c(cc4ncc3OC[C@H]2C1) c5c(ccc6c5c[nH]n6)C)Cl; CCC(=O)N1CCN2[C@ @H](COc3cnc4cc(c(Cl)cc4c23)c5c(C)ccc6n[n H]cc56)C1; CCC(=O)N1CCN2[CH](COc3cnc4cc( c(Cl)cc4c23)c5c(C)ccc6n[nH]cc56)C1; CCC( =O)N1CCN2c3c4cc(c(cc4ncc3OCC2C1)c5c(ccc6 c5c[nH]n6)C)Cl |
1-[(7R)-16-chloro-15-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one |
| 33543 | MKX | 0 | C15 H19 N6 O10 P | InChI=1S/C15H19N6O10P/c1- 5(22)7-13(25)21(15(26)19- 7)12-8-11(16-3-17-12)20(4 -18-8)14-10(24)9(23)6(31- 14)2-30-32(27,28)29/h3-7, 9-10,14,22-24H,2H2,1H3,(H ,19,26)(H2,27,28,29)/t5-, 6-,7+,9-,10-,14-/m1/s1; XJXCKRLKTAHJMN-CKTDUXNWSA-N |
CC(C1C(=O)N(C(=O)N1)c2c3c(ncn2)n(cn3)C4C (C(C(O4)COP(=O)(O)O)O)O)O; C[C@H]([C@H]1 C(=O)N(C(=O)N1)c2c3c(ncn2)n(cn3)[C@H]4[C @@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)O; C[C@@H](O)[C@@H]1NC(=O)N(C1=O)c2ncnc3n(c nc23)[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H]( O)[C@H]4O; C[CH](O)[CH]1NC(=O)N(C1=O)c2n cnc3n(cnc23)[CH]4O[CH](CO[P](O)(O)=O)[CH ](O)[CH]4O |
[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-[6-[(4~{S})-4-[(1~{R})-1-oxidanylethyl]-2,5-bis(oxidanylidene)imidazolidin-1-yl]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate; cyclic N6-threonylcarbamoyladenosine 5'-monophosphate |
| 33544 | MKY ZINC000103549934 |
2 | C12 H14 N4 O3 S | InChI=1S/C12H14N4O3S/c1-2 -19-10(18)6-16-8-4-3-7(17 )5-9(8)20-12(16)15-11(13) 14/h3-5,17H,2,6H2,1H3,(H3 ,13,14)/b15-12-; QHEKEKSMRXTAKP-QINSGFPZSA-N |
[H]/N=C(\N)/N=C\1/N(c2ccc(cc2S1)O)CC(=O) OCC; O=C(OCC)CN1c2ccc(O)cc2S\C1=N/C(=[N@ H])N; CCOC(=O)CN1C(Sc2cc(O)ccc12)=NC(N)= N; CCOC(=O)CN1c2ccc(cc2SC1=NC(=N)N)O |
ethyl [(2Z)-2-(carbamimidoylimino)-6-hydroxy-1,3-benzothiazol-3(2H)-yl]acetate |
| 33545 | MKZ | 4 | C23 H23 Cl N6 O | InChI=1S/C23H23ClN6O/c1-3 -21(31)29-6-8-30(9-7-29)2 3-16-10-18(24)15(11-20(16 )25-13-26-23)22-14(2)4-5- 19-17(22)12-27-28-19/h4-5 ,10-13H,3,6-9H2,1-2H3,(H, 27,28); TWMDOOBUQKHYLW-UHFFFAOYSA-N |
CCC(=O)N1CCN(CC1)c2ncnc3cc(c(Cl)cc23)c4c (C)ccc5[nH]ncc45; CCC(=O)N1CCN(CC1)c2c3c c(c(cc3ncn2)c4c(ccc5c4cn[nH]5)C)Cl |
1-[4-[6-chloranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one |
| 33546 | ML0 ZINC000042852084 |
1 | C27 H22 F4 N4 O3 | InChI=1S/C27H22F4N4O3/c28 -20-3-1-2-19(13-20)16-8-1 0-18(11-9-16)24(27(29,30) 31)38-23-14-22(34-26(33)3 5-23)17-6-4-15(5-7-17)12- 21(32)25(36)37/h1-11,13-1 4,21,24H,12,32H2,(H,36,37 )(H2,33,34,35)/t21-,24+/m 0/s1; JZWUKILTKYJLCN-XUZZJYLKSA-N |
c1cc(cc(c1)F)c2ccc(cc2)[C@H](C(F)(F)F)Oc 3cc(nc(n3)N)c4ccc(cc4)C[C@@H](C(=O)O)N; c1cc(cc(c1)F)c2ccc(cc2)C(C(F)(F)F)Oc3cc( nc(n3)N)c4ccc(cc4)CC(C(=O)O)N; N[CH](Cc1 ccc(cc1)c2cc(O[CH](c3ccc(cc3)c4cccc(F)c4 )C(F)(F)F)nc(N)n2)C(O)=O; Fc1cccc(c1)c2c cc(cc2)C(Oc4nc(nc(c3ccc(cc3)CC(C(=O)O)N) c4)N)C(F)(F)F; N[C@@H](Cc1ccc(cc1)c2cc(O [C@H](c3ccc(cc3)c4cccc(F)c4)C(F)(F)F)nc( N)n2)C(O)=O |
4-{2-amino-6-[(1R)-2,2,2-trifluoro-1-(3'-fluorobiphenyl-4-yl)ethoxy]pyrimidin-4-yl}-L-phenylalanine; (S)-2-Amino-3-(4-{2-amino-6-[(S)-1-(3'-fluoro-biphenyl-4-yl)-ethoxy]-pyrimidin-4-yl}-phenyl)-propionic acid |
| 33547 | ML1 CHEMBL45 DB01065 ZINC000000057060 |
23 | C13 H16 N2 O2 | InChI=1S/C13H16N2O2/c1-9( 16)14-6-5-10-8-15-13-4-3- 11(17-2)7-12(10)13/h3-4,7 -8,15H,5-6H2,1-2H3,(H,14, 16); DRLFMBDRBRZALE-UHFFFAOYSA-N |
CC(=O)NCCc1c[nH]c2c1cc(cc2)OC; COc1ccc2[ nH]cc(CCNC(C)=O)c2c1; O=C(NCCc2c1cc(OC)c cc1nc2)C |
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide; Melatonin |
| 33548 | ML2 CHEMBL289233 DB08190 ZINC000002516056 |
7 | C13 H15 I N2 O2 | InChI=1S/C13H15IN2O2/c1-8 (17)15-6-5-10-11-7-9(18-2 )3-4-12(11)16-13(10)14/h3 -4,7,16H,5-6H2,1-2H3,(H,1 5,17); FJDDSMSDZHURBJ-UHFFFAOYSA-N |
CC(=O)NCCc1c2cc(ccc2[nH]c1I)OC; COc1ccc2 [nH]c(I)c(CCNC(C)=O)c2c1; O=C(NCCc2c1cc( OC)ccc1nc2I)C |
N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide |
| 33549 | ML3 | 0 | C8 H19 N2 O2 S | InChI=1S/C8H18N2O2S/c1-10 (2,3)4-5-13-6-7(9)8(11)12 /h7H,4-6,9H2,1-3H3/p+1/t7 -/m0/s1; DOTVFUARKFIRGC-ZETCQYMHSA-O |
C[N+](C)(C)CCSCC(C(=O)O)N; C[N+](C)(C)CC SC[CH](N)C(O)=O; C[N+](C)(C)CCSC[C@H](N) C(O)=O; C[N+](C)(C)CCSC[C@@H](C(=O)O)N; O=C(O)C(N)CSCC[N+](C)(C)C |
2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-N,N,N-trimethylethanaminium |
| 33550 | ML4 CHEMBL470083 ZINC000040895771 |
1 | C27 H26 N4 O2 | InChI=1S/C27H26N4O2/c1-18 -6-2-4-8-22(18)23-9-5-3-7 -21(23)15-30-26-17-29-25( 16-31-26)20-12-10-19(11-1 3-20)14-24(28)27(32)33/h2 -13,16-17,24H,14-15,28H2, 1H3,(H,30,31)(H,32,33)/t2 4-/m0/s1; LQRILFQFPLOLRC-DEOSSOPVSA-N |
Cc1ccccc1c2ccccc2CNc3cnc(cn3)c4ccc(cc4)C [C@@H](C(=O)O)N; Cc1ccccc1c2ccccc2CNc3cn c(cn3)c4ccc(C[CH](N)C(O)=O)cc4; Cc1ccccc 1c2ccccc2CNc3cnc(cn3)c4ccc(C[C@H](N)C(O) =O)cc4; O=C(O)C(N)Cc4ccc(c1ncc(nc1)NCc2c cccc2c3ccccc3C)cc4; Cc1ccccc1c2ccccc2CNc 3cnc(cn3)c4ccc(cc4)CC(C(=O)O)N |
4-(5-{[(2'-methylbiphenyl-2-yl)methyl]amino}pyrazin-2-yl)-L-phenylalanine; (S)-2-Amino-3-(4-{5-[(2'-methyl-biphenyl-2-ylmethyl)-amino]-pyrazin-2-yl}-phenyl)-propionic acid |
| 33551 | ML5 CHEMBL1221649 ZINC000038190873 |
2 | C16 H27 N2 O4 P | InChI=1S/C16H27N2O4P/c1-2 -3-4-5-7-13-8-6-9-14(12-1 3)18-16(19)15(17)10-11-23 (20,21)22/h6,8-9,12,15H,2 -5,7,10-11,17H2,1H3,(H,18 ,19)(H2,20,21,22)/t15-/m1 /s1; FWJRVGZWNDOOFH-OAHLLOKOSA-N |
CCCCCCc1cccc(c1)NC(=O)C(CCP(=O)(O)O)N; C CCCCCc1cccc(NC(=O)[C@H](N)CC[P](O)(O)=O) c1; CCCCCCc1cccc(c1)NC(=O)[C@@H](CCP(=O) (O)O)N; CCCCCCc1cccc(NC(=O)[CH](N)CC[P]( O)(O)=O)c1; O=C(Nc1cc(ccc1)CCCCCC)C(N)CC P(=O)(O)O |
{(3R)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl}phosphonic acid |
| 33552 | ML6 CHEMBL3139608 ZINC000098209181 |
4 | C19 H20 F N3 | InChI=1S/C19H20FN3/c20-17 -5-1-3-14(11-17)4-2-10-22 -13-15-6-7-16-8-9-19(21)2 3-18(16)12-15/h1,3,5-9,11 -12,22H,2,4,10,13H2,(H2,2 1,23); QIPUHKWELQSESM-UHFFFAOYSA-N |
c1cc(cc(c1)F)CCCNCc2ccc3ccc(nc3c2)N; Nc1 ccc2ccc(CNCCCc3cccc(F)c3)cc2n1; Fc1cccc( c1)CCCNCc2cc3nc(ccc3cc2)N |
7-({[3-(3-fluorophenyl)propyl]amino}methyl)quinolin-2-amine |
| 33553 | ML7 CHEMBL4562274 |
1 | C19 H16 N2 O3 S | InChI=1S/C19H16N2O3S/c22- 19(20-21-25(23,24)18-12-5 -2-6-13-18)17-11-7-10-16( 14-17)15-8-3-1-4-9-15/h1- 14,21H,(H,20,22); HWMDJNJNDQETFD-UHFFFAOYSA-N |
C(c1cccc(c1)c2ccccc2)(NNS(=O)(c3ccccc3)= O)=O; O=C(NN[S](=O)(=O)c1ccccc1)c2cccc(c 2)c3ccccc3; c1ccc(cc1)c2cccc(c2)C(=O)NNS (=O)(=O)c3ccccc3 |
N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide |
| 33554 | ML8 CHEMBL1234353 ZINC000058650484 |
1 | C21 H24 N4 O2 | InChI=1S/C21H24N4O2/c1-13 -17-11-18(15-7-5-6-14(10- 15)12-26)20(27)25(16-8-3- 4-9-16)19(17)24-21(22-2)2 3-13/h5-7,10-11,16,26H,3- 4,8-9,12H2,1-2H3,(H,22,23 ,24); LASGWNJRSNLLFV-UHFFFAOYSA-N |
O=C2C(=Cc1c(nc(nc1C)NC)N2C3CCCC3)c4cccc( c4)CO; Cc1c2c(nc(n1)NC)N(C(=O)C(=C2)c3cc cc(c3)CO)C4CCCC4; CNc1nc(C)c2C=C(C(=O)N( C3CCCC3)c2n1)c4cccc(CO)c4 |
8-cyclopentyl-6-[3-(hydroxymethyl)phenyl]-4-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one |
| 33555 | ML9 CHEMBL1234354 DB11974 ZINC000117704832 |
2 | C22 H27 N5 O4 | InChI=1S/C22H27N5O4/c1-13 -17-11-18(14-3-8-19(30-2) 24-12-14)21(29)27(20(17)2 6-22(23)25-13)15-4-6-16(7 -5-15)31-10-9-28/h3,8,11- 12,15-16,28H,4-7,9-10H2,1 -2H3,(H2,23,25,26)/t15-,1 6-; XDLYKKIQACFMJG-WKILWMFISA-N |
O=C2C(=Cc1c(nc(nc1C)N)N2C3CCC(OCCO)CC3)c 4ccc(OC)nc4; COc1ccc(cn1)C2=Cc3c(C)nc(N) nc3N([CH]4CC[CH](CC4)OCCO)C2=O; COc1ccc( cn1)C2=Cc3c(C)nc(N)nc3N([C@H]4CC[C@@H](C C4)OCCO)C2=O; Cc1c2c(nc(n1)N)N(C(=O)C(=C 2)c3ccc(nc3)OC)C4CCC(CC4)OCCO |
2-amino-8-[trans-4-(2-hydroxyethoxy)cyclohexyl]-6-(6-methoxypyridin-3-yl)-4-methylpyrido[2,3-d]pyrimidin-7(8H)-one |
| 33556 | MLA CHEMBL7942 DB02175 ZINC000000895212 |
1 | C3 H4 O4 | InChI=1S/C3H4O4/c4-2(5)1- 3(6)7/h1H2,(H,4,5)(H,6,7); OFOBLEOULBTSOW-UHFFFAOYSA-N |
C(C(=O)O)C(=O)O; OC(=O)CC(O)=O; O=C(O)CC (=O)O |
MALONIC ACID; DICARBOXYLIC ACID C3; PROPANEDIOLIC ACID; METHANEDICARBOXYLIC ACID |
| 33557 | MLB | 0 | C12 H22 O11 | InChI=1S/C12H22O11/c13-1- 3-5(14)8(17)10(19)12(23-3 )21-2-4-6(15)7(16)9(18)11 (20)22-4/h3-20H,1-2H2/t3- ,4-,5+,6-,7+,8+,9-,10-,11 +,12+/m1/s1; DLRVVLDZNNYCBX-CQHUIXDMSA-N |
OC[CH]1O[CH](OC[CH]2O[CH](O)[CH](O)[CH]( O)[CH]2O)[CH](O)[CH](O)[CH]1O; OC[C@H]1O [C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O) [C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O; C(C1C (C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O ; C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1) OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)O )O)O)O)O)O)O; O(CC1OC(O)C(O)C(O)C1O)C2OC (C(O)C(O)C2O)CO |
6-O-alpha-D-galactopyranosyl-alpha-D-glucopyranose; melibiose |
| 33558 | MLC CHEMBL1234355 DB04524 ZINC000008551112 |
64 | C24 H38 N7 O19 P3 S | InChI=1S/C24H38N7O19P3S/c 1-24(2,19(37)22(38)27-4-3 -13(32)26-5-6-54-15(35)7- 14(33)34)9-47-53(44,45)50 -52(42,43)46-8-12-18(49-5 1(39,40)41)17(36)23(48-12 )31-11-30-16-20(25)28-10- 29-21(16)31/h10-12,17-19, 23,36-37H,3-9H2,1-2H3,(H, 26,32)(H,27,38)(H,33,34)( H,42,43)(H,44,45)(H2,25,2 8,29)(H2,39,40,41)/t12-,1 7-,18-,19+,23-/m1/s1; LTYOQGRJFJAKNA-DVVLENMVSA-N |
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2 cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O )NCCSC(=O)CC(=O)O)O; CC(C)(CO[P@@](=O)(O )O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H ](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C (=O)NCCC(=O)NCCSC(=O)CC(=O)O)O; CC(C)(CO [P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C @H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc 23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)= O; O=C(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C) (C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncn c12)N)C(O)C3OP(=O)(O)O; CC(C)(CO[P](O)(= O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[ P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O) NCCC(=O)NCCSC(=O)CC(O)=O |
MALONYL-COENZYME A |
| 33559 | MLD DB04736 ZINC000096006131 |
18 | C37 H59 N7 O20 | InChI=1S/C37H59N7O20/c1-1 3(30(51)44-20(35(58)59)9- 10-23(48)43-19(8-6-7-18(3 8)34(56)57)32(53)40-14(2) 33(54)55)39-31(52)15(3)61 -29-25(42-17(5)47)36-60-1 2-22(63-36)28(29)64-37-24 (41-16(4)46)27(50)26(49)2 1(11-45)62-37/h13-15,18-2 2,24-29,36-37,45,49-50H,6 -12,38H2,1-5H3,(H,39,52)( H,40,53)(H,41,46)(H,42,47 )(H,43,48)(H,44,51)(H,54, 55)(H,56,57)(H,58,59)/t13 -,14+,15+,18+,19-,20+,21+ ,22+,24+,25+,26+,27+,28+, 29+,36+,37-/m0/s1; UPFMKPIBAIPLHT-RSJSDIDPSA-N |
C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C @H](C(=O)O)N)C(=O)N[C@H](C)C(=O)O)C(=O)O )NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@@H]2OC[ C@H]([C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C @H](O3)CO)O)O)NC(=O)C)O2)NC(=O)C; CC(C(= O)NC(CCC(=O)NC(CCCC(C(=O)O)N)C(=O)NC(C)C (=O)O)C(=O)O)NC(=O)C(C)OC1C(C2OCC(C1OC3C (C(C(C(O3)CO)O)O)NC(=O)C)O2)NC(=O)C; O=C (O)C(NC(=O)C(NC(=O)CCC(C(=O)O)NC(=O)C(NC (=O)C(OC3C(OC1OC(CO)C(O)C(O)C1NC(=O)C)C2 OC(OC2)C3NC(=O)C)C)C)CCCC(C(=O)O)N)C; C[ CH](NC(=O)[CH](CCC[CH](N)C(O)=O)NC(=O)CC [CH](NC(=O)[CH](C)NC(=O)[CH](C)O[CH]1[CH ](NC(C)=O)[CH]2OC[CH](O2)[CH]1O[CH]3O[CH ](CO)[CH](O)[CH](O)[CH]3NC(C)=O)C(O)=O)C (O)=O; C[C@@H](NC(=O)[C@H](CCC[C@@H](N)C (O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O )[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H]2 OC[C@@H](O2)[C@H]1O[C@@H]3O[C@H](CO)[C@@ H](O)[C@H](O)[C@H]3NC(C)=O)C(O)=O)C(O)=O |
GLCNAC(BETA1-4)-MURNAC(1,6-ANHYDRO)-L-ALA-GAMMA-D-GLU-MESO-A2PM-D-ALA; 2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE(BETA1-4)-2-ACETAMIDO-1,6-ANHYDRO-3-O-[(R)-1-CARBOXYETHYL]-2-DEOXY-BETA-D-GLUCOPYRANOSE-L-ALANYL-GAMMA-D-GLUTAMYL-MESO-DIAMINOPIMELYL-D-ALANINE |
| 33560 | MLE ZINC000000160405 |
2 | C7 H15 N O2 | InChI=1S/C7H15NO2/c1-5(2) 4-6(8-3)7(9)10/h5-6,8H,4H 2,1-3H3,(H,9,10)/t6-/m0/s 1; XJODGRWDFZVTKW-LURJTMIESA-N |
CC(C)CC(C(=O)O)NC; CC(C)C[C@@H](C(=O)O)N C; CN[CH](CC(C)C)C(O)=O; CN[C@@H](CC(C)C )C(O)=O; O=C(O)C(NC)CC(C)C |
N-METHYLLEUCINE |
| 33561 | MLG CHEMBL8706 DB04017 ZINC000022200090 |
8 | C13 H15 Cl2 N O | InChI=1S/C13H15Cl2NO/c1-3 -7-16(2)8-4-9-17-13-6-5-1 1(14)10-12(13)15/h1,5-6,1 0H,4,7-9H2,2H3; BTFHLQRNAMSNLC-UHFFFAOYSA-N |
Clc1cc(Cl)ccc1OCCCN(CC#C)C; CN(CCCOc1ccc (cc1Cl)Cl)CC#C; C[N@](CCCOc1ccc(cc1Cl)Cl )CC#C; CN(CCCOc1ccc(Cl)cc1Cl)CC#C |
N-[3-(2,4-DICHLOROPHENOXY)PROPYL]-N-METHYL-N-PROP-2-YNYLAMINE; N-METHYL-N-PROPARGYL-3-(2,4-DICHLOROPHENOXY)PROPYLAMINE |
| 33562 | MLH CHEMBL1198355 ZINC000001233995 |
2 | C20 H21 Br N2 O3 | InChI=1S/C20H21BrN2O3/c1- 4-26-20(25)19-14-10-18(24 )15(21)11-16(14)23(17(19) 12-22(2)3)13-8-6-5-7-9-13 /h5-11,24H,4,12H2,1-3H3; UJLZWNQHEVGZBY-UHFFFAOYSA-N |
CCOC(=O)c1c(CN(C)C)n(c2ccccc2)c3cc(Br)c( O)cc13; CCOC(=O)c1c2cc(c(cc2n(c1CN(C)C)c 3ccccc3)Br)O |
ethyl 6-bromanyl-2-[(dimethylamino)methyl]-5-oxidanyl-1-phenyl-indole-3-carboxylate |
| 33563 | MLI DB02201 |
70 | C3 H2 O4 | InChI=1S/C3H4O4/c4-2(5)1- 3(6)7/h1H2,(H,4,5)(H,6,7) /p-2; OFOBLEOULBTSOW-UHFFFAOYSA-L |
[O-]C(=O)CC([O-])=O; C(C(=O)[O-])C(=O)[O -] |
MALONATE ION |
| 33564 | MLJ CHEMBL3184132 ZINC000169340548 |
1 | C21 H21 F3 N2 O3 | InChI=1S/C21H21F3N2O3/c22 -21(23,24)29-16-10-8-15(9 -11-16)20(28)25-13-12-19( 27)26-18-7-3-5-14-4-1-2-6 -17(14)18/h1-2,4,6,8-11,1 8H,3,5,7,12-13H2,(H,25,28 )(H,26,27)/t18-/m1/s1; SGNRHEDBLPGDDC-GOSISDBHSA-N |
c1ccc2c(c1)CCC[C@H]2NC(=O)CCNC(=O)c3ccc( cc3)OC(F)(F)F; FC(F)(F)Oc1ccc(cc1)C(=O)N CCC(=O)N[C@@H]2CCCc3ccccc23; c1ccc2c(c1) CCCC2NC(=O)CCNC(=O)c3ccc(cc3)OC(F)(F)F; FC(F)(F)Oc1ccc(cc1)C(=O)NCCC(=O)N[CH]2CC Cc3ccccc23 |
~{N}-[3-oxidanylidene-3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethyloxy)benzamide |
| 33565 | MLK CHEMBL4454983 ZINC000024707797 |
60 | C37 H50 N2 O10 | InChI=1S/C37H50N2O10/c1-7 -38-17-34(18-49-32(42)20- 10-8-9-11-23(20)39-26(40) 14-19(2)31(39)41)13-12-25 (46-4)36-22-15-21-24(45-3 )16-35(43,27(22)28(21)47- 5)37(44,33(36)38)30(48-6) 29(34)36/h8-11,19,21-22,2 4-25,27-30,33,43-44H,7,12 -18H2,1-6H3/t19-,21+,22+, 24-,25-,27+,28-,29+,30-,3 3-,34-,35+,36-,37+/m0/s1; XLTANAWLDBYGFU-VTLKBQQISA-N |
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C 6OC)OC)O)O)OC)OC)COC(=O)c7ccccc7N8C(=O)C C(C8=O)C; CCN1C[C@@]2(CC[C@H](OC)[C@@]34 [C@@H]5C[C@@H]6[C@H](C[C@@](O)([C@H]5[C@ H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]1 4)OC)COC(=O)c7ccccc7N8C(=O)C[C@H](C)C8=O ; CC[N@]1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2 [C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H ]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)C OC(=O)c7ccccc7N8C(=O)C[C@@H](C8=O)C; CCN 1C[C]2(CC[CH](OC)[C]34[CH]5C[CH]6[CH](C[ C](O)([CH]5[CH]6OC)[C](O)([CH](OC)[CH]23 )[CH]14)OC)COC(=O)c7ccccc7N8C(=O)C[CH](C )C8=O; O=C1N(C(=O)C(C)C1)c2ccccc2C(=O)OC C43C5C6(C(OC)CC3)C(N(CC)C4)C(O)(C5OC)C8( O)CC(OC)C7CC6C8C7OC |
METHYLLYCACONITINE |
| 33566 | MLL CHEMBL1229070 ZINC000054954737 |
0 | C7 H15 N O2 | InChI=1S/C7H15NO2/c1-5(2) 4-6(8)7(9)10-3/h5-6H,4,8H 2,1-3H3/t6-/m0/s1; QVDXUKJJGUSGLS-LURJTMIESA-N |
CC(C)C[C@@H](C(=O)OC)N; COC(=O)[C@@H](N) CC(C)C; O=C(OC)C(N)CC(C)C; CC(C)CC(C(=O) OC)N; COC(=O)[CH](N)CC(C)C |
METHYL L-LEUCINATE |
| 33567 | MLM DB02649 ZINC000000901948 |
2 | C3 H5 N O3 | InChI=1S/C3H5NO3/c4-2(5)1 -3(6)7/h1H2,(H2,4,5)(H,6, 7); CGJMROBVSBIBKP-UHFFFAOYSA-N |
NC(=O)CC(O)=O; C(C(=O)N)C(=O)O; O=C(N)CC (=O)O |
3-AMINO-3-OXOPROPANOIC ACID |
| 33568 | MLN DB02276 ZINC000003874621 |
2 | C18 H28 N3 O8 P | InChI=1S/C18H28N3O8P/c1-4 -5-6-16(29-30(26,27)28)18 (23)20-15(11-12(2)3)17(22 )19-13-7-9-14(10-8-13)21( 24)25/h7-10,12,15-16H,4-6 ,11H2,1-3H3,(H,19,22)(H,2 0,23)(H2,26,27,28)/t15-,1 6-/m0/s1; HARXAJAHMRMERT-HOTGVXAUSA-N |
CCCCC(C(=O)NC(CC(C)C)C(=O)Nc1ccc(cc1)[N+ ](=O)[O-])OP(=O)(O)O; CCCC[CH](O[P](O)(O )=O)C(=O)N[CH](CC(C)C)C(=O)Nc1ccc(cc1)[N +]([O-])=O; O=C(Nc1ccc(cc1)[N+]([O-])=O) C(NC(=O)C(OP(=O)(O)O)CCCC)CC(C)C; CCCC[C @@H](C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(cc1 )[N+](=O)[O-])OP(=O)(O)O; CCCC[C@H](O[P] (O)(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc (cc1)[N+]([O-])=O |
(S)-2-(PHOSPHONOXY)CAPROYL-L-LEUCYL-P-NITROANILIDE |
| 33569 | MLO CHEMBL180920 ZINC000000001645 |
4 | C18 H18 O2 | InChI=1S/C18H18O2/c1-3-5- 13-7-9-17(19)15(11-13)16- 12-14(6-4-2)8-10-18(16)20 /h3-4,7-12,19-20H,1-2,5-6 H2; VVOAZFWZEDHOOU-UHFFFAOYSA-N |
C=CCc1ccc(c(c1)c2cc(ccc2O)CC=C)O; Oc1ccc (CC=C)cc1c2cc(CC=C)ccc2O; Oc2ccc(cc2c1c( O)ccc(c1)C/C=C)C/C=C |
5,5'-di(prop-2-en-1-yl)biphenyl-2,2'-diol; magnolol |
| 33570 | MLP DB03053 |
4 | C3 H7 N O3 P | InChI=1S/C3H8NO3P/c4-3(1- 2-3)8(5,6)7/h1-2,4H2,(H2, 5,6,7)/p-1; WKCJTSHOKDLADL-UHFFFAOYSA-M |
C1CC1(N)P(=O)(O)[O-]; NC1(CC1)[P](O)([O- ])=O; C1CC1(N)[P@](=O)(O)[O-]; [O-]P(=O) (O)C1(N)CC1 |
1-AMINOCYCLOPROPYLPHOSPHONATE |
| 33571 | MLQ CHEMBL4445084 |
2 | C21 H22 Cl2 N2 O4 S3 | InChI=1S/C21H22Cl2N2O4S3/ c1-2-3-4-5-6-17(20(26)27) 30-21-24-16-9-8-14(12-18( 16)31-21)25-32(28,29)19-1 0-7-13(22)11-15(19)23/h7- 12,17,25H,2-6H2,1H3,(H,26 ,27)/t17-/m1/s1; GTNKAJJMCCFDIU-QGZVFWFLSA-N |
CCCCCC[C@@H](Sc1sc2cc(N[S](=O)(=O)c3ccc( Cl)cc3Cl)ccc2n1)C(O)=O; CCCCCC[CH](Sc1sc 2cc(N[S](=O)(=O)c3ccc(Cl)cc3Cl)ccc2n1)C( O)=O; CCCCCCC(C(=O)O)Sc1nc2ccc(cc2s1)NS( =O)(=O)c3ccc(cc3Cl)Cl; CCCCCC[C@H](C(=O) O)Sc1nc2ccc(cc2s1)NS(=O)(=O)c3ccc(cc3Cl) Cl |
(2~{R})-2-[[6-[(2,4-dichlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid |
| 33572 | MLR CHEMBL1234363 DB03277 |
0 | C18 H32 O16 | InChI=1S/C18H32O16/c19-1- 4-7(22)8(23)12(27)17(31-4 )34-15-6(3-21)32-18(13(28 )10(15)25)33-14-5(2-20)30 -16(29)11(26)9(14)24/h4-2 9H,1-3H2/t4-,5-,6-,7-,8+, 9-,10-,11-,12-,13-,14-,15 -,16+,17-,18-/m1/s1; FYGDTMLNYKFZSV-PXXRMHSHSA-N |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C @@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@ @H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO) CO)O)O)O)O; O(C1C(OC(O)C(O)C1O)CO)C3OC(C (OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO; C(C1C( C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O )O)CO)CO)O)O)O)O; OC[CH]1O[CH](O[CH]2[CH ](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[C H](O)[CH](O)O[CH]3CO)[CH](O)[CH](O)[CH]1 O; OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]( O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H] (O)[C@@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O) [C@@H]1O |
MALTOTRIOSE; AMYLOTRIOSE |
| 33573 | MLS CHEMBL4520147 |
1 | C18 H15 F N2 O3 S | InChI=1S/C18H15FN2O3S/c1- 12-5-4-8-16(17(12)19)18(2 2)20-21-25(23,24)15-10-9- 13-6-2-3-7-14(13)11-15/h2 -11,21H,1H3,(H,20,22); DILVLVXPRQTRMP-UHFFFAOYSA-N |
c2(cc1ccccc1cc2)S(NNC(c3c(c(C)ccc3)F)=O) (=O)=O; Cc1cccc(c1F)C(=O)NNS(=O)(=O)c2cc c3ccccc3c2; Cc1cccc(C(=O)NN[S](=O)(=O)c2 ccc3ccccc3c2)c1F |
2-fluoro-3-methyl-N'-[(naphthalen-2-yl)sulfonyl]benzohydrazide |
| 33574 | MLT CHEMBL225986 DB03499 ZINC000000895264 |
12 | C4 H6 O5 | InChI=1S/C4H6O5/c5-2(4(8) 9)1-3(6)7/h2,5H,1H2,(H,6, 7)(H,8,9)/t2-/m1/s1; BJEPYKJPYRNKOW-UWTATZPHSA-N |
O[CH](CC(O)=O)C(O)=O; O[C@H](CC(O)=O)C(O )=O; C(C(C(=O)O)O)C(=O)O; C([C@H](C(=O)O )O)C(=O)O; O=C(O)C(O)CC(=O)O |
D-MALATE; (2R)-2-HYDROXYBUTANEDIOIC ACID; 2-HYDROXY-SUCCINIC ACID |
| 33575 | MLU DB04487 ZINC000000403026 |
0 | C7 H15 N O2 | InChI=1S/C7H15NO2/c1-5(2) 4-6(8-3)7(9)10/h5-6,8H,4H 2,1-3H3,(H,9,10)/t6-/m1/s 1; XJODGRWDFZVTKW-ZCFIWIBFSA-N |
CC(C)CC(C(=O)O)NC; CN[C@H](CC(C)C)C(O)=O ; CN[CH](CC(C)C)C(O)=O; CC(C)C[C@H](C(=O )O)NC; O=C(O)C(NC)CC(C)C |
N-methyl-D-leucine |
| 33576 | MLV CHEMBL4474291 |
1 | C19 H15 F N2 O3 S | InChI=1S/C19H15FN2O3S/c20 -18-16(14-8-3-1-4-9-14)12 -7-13-17(18)19(23)21-22-2 6(24,25)15-10-5-2-6-11-15 /h1-13,22H,(H,21,23); DUTMMJVUYVOSEW-UHFFFAOYSA-N |
c1ccc(cc1)c2cccc(c2F)C(=O)NNS(=O)(=O)c3c cccc3; C(c1cccc(c1F)c2ccccc2)(NNS(=O)(c3 ccccc3)=O)=O; Fc1c(cccc1c2ccccc2)C(=O)NN [S](=O)(=O)c3ccccc3 |
2-fluoro-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide |
| 33577 | MLW CHEMBL5186380 |
3 | C13 H8 Cl N O | InChI=1S/C13H8ClNO/c14-9- 5-3-4-8-12-10(15-13(8)9)6 -1-2-7-11(12)16/h1-7,15H; BBOUTVQTMMUARP-UHFFFAOYSA-N |
c1cc2c3c([nH]c2c(c1)Cl)C=CC=CC3=O; Clc1c ccc2c1[nH]c3C=CC=CC(=O)c23 |
4-chloranyl-5~{H}-cyclohepta[b]indol-10-one |
| 33578 | MLX CHEMBL1502738 ZINC000004981065 |
3 | C13 H13 Cl F3 N3 O4 | InChI=1S/C13H13ClF3N3O4/c 14-8-11(21)19(7-1-6-18-12 (22)13(15,16)17)9-2-4-10( 5-3-9)20(23)24/h2-5H,1,6- 8H2,(H,18,22); RPFLJHUKWQKWPO-UHFFFAOYSA-N |
[O-][N+](=O)c1ccc(cc1)N(CCCNC(=O)C(F)(F) F)C(=O)CCl; c1cc(ccc1N(CCCNC(=O)C(F)(F)F )C(=O)CCl)[N+](=O)[O-]; FC(F)(F)C(=O)NCC CN(C(=O)CCl)c1ccc(cc1)[N+]([O-])=O |
N-{3-[(2-chloro-acetyl)-(4-nitro-phenyl)-amino]-propyl}-2,2,2-trifluoro-acetamide |
| 33579 | MLY DB03362 ZINC000002579066 |
3 | C8 H18 N2 O2 | InChI=1S/C8H18N2O2/c1-10( 2)6-4-3-5-7(9)8(11)12/h7H ,3-6,9H2,1-2H3,(H,11,12)/ t7-/m0/s1; XXEWFEBMSGLYBY-ZETCQYMHSA-N |
CN(C)CCCC[C@@H](C(=O)O)N; CN(C)CCCCC(C(= O)O)N; CN(C)CCCC[CH](N)C(O)=O; CN(C)CCCC [C@H](N)C(O)=O; O=C(O)C(N)CCCCN(C)C |
N-DIMETHYL-LYSINE |
| 33580 | MLZ DB01714 ZINC000001529511 |
12 | C7 H16 N2 O2 | InChI=1S/C7H16N2O2/c1-9-5 -3-2-4-6(8)7(10)11/h6,9H, 2-5,8H2,1H3,(H,10,11)/t6- /m0/s1; PQNASZJZHFPQLE-LURJTMIESA-N |
CNCCCCC(C(=O)O)N; CNCCCC[C@@H](C(=O)O)N; CNCCCC[CH](N)C(O)=O; CNCCCC[C@H](N)C(O) =O; O=C(O)C(N)CCCCNC |
N-METHYL-LYSINE |
| 33581 | MM0 CHEMBL1234367 ZINC000058660797 |
0 | C28 H30 N4 | InChI=1S/C28H30N4/c1-3-11 -29-17-19-6-9-26-22(13-19 )15-21-7-10-27-24(28(21)3 2-26)16-23-14-20(18-30-12 -4-2)5-8-25(23)31-27/h5-1 0,13-16,29-30H,3-4,11-12, 17-18H2,1-2H3; BAQHAHCFORIMOQ-UHFFFAOYSA-N |
CCCNCc1ccc2c(c1)cc3ccc4c(c3n2)cc5cc(ccc5 n4)CNCCC; n3c2c1cc5cc(ccc5nc1ccc2cc4c3cc c(c4)CNCCC)CNCCC; CCCNCc1ccc2nc3c(ccc4nc 5ccc(CNCCC)cc5cc34)cc2c1 |
N,N'-(dibenzo[b,j][1,7]phenanthroline-2,10-diyldimethanediyl)dipropan-1-amine |
| 33582 | MM1 DB03189 |
2 | C10 H24 Cu N4 | InChI=1S/C10H24N4.Cu/c1-3 -11-7-9-13-5-2-6-14-10-8- 12-4-1;/h11-14H,1-10H2;; LXENXYBNGDTDRA-UHFFFAOYSA-N |
[Cu]|1|2|3|N4CCCN|1CCN|2CCCN|3CC4; C1C[N @@H]2CC[N@@H]3[Cu]24[N@@H](C1)CC[N@@H]4C CC3; C1C[NH]2CC[NH]3[Cu]24[NH](C1)CC[NH] 4CCC3 |
1,4,8,11-TETRAAZA-CYCLOTETRADECANE CU(II); CU-CYCLAM |
| 33583 | MM2 | 2 | C28 H54 Cu2 N8 | InChI=1S/C28H54N8.2Cu/c1- 9-29-15-17-31-13-3-21-35( 23-19-33-11-1)25-27-5-7-2 8(8-6-27)26-36-22-4-14-32 -18-16-30-10-2-12-34-20-2 4-36;;/h5-8,29-34H,1-4,9- 26H2;;; GHGCMYAFNMSZEX-UHFFFAOYSA-N |
c1cc(ccc1C[N]23CCC[NH]4[Cu]25[NH](CCC[NH ]5CC3)CC4)C[N]67CCC[NH]8[Cu]69[NH](CCC[N H]9CC7)CC8; [Cu].[Cu].C1CNCCNCCCN(CCNC1) Cc2ccc(CN3CCCNCCNCCCNCC3)cc2 |
1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZA-CYCLOTETRADECANE]CU(II)2; CU-BICYCLAM |
| 33584 | MM3 CHEMBL1234370 DB02350 ZINC000001488165 |
2 | C15 H22 N2 O5 S2 | InChI=1S/C15H22N2O5S2/c1- 15(2)13(14(18)16-19)17(9- 4-10-23-15)24(20,21)12-7- 5-11(22-3)6-8-12/h5-8,13, 19H,4,9-10H2,1-3H3,(H,16, 18)/t13-/m1/s1; CYYCSKFJEOSZTF-CYBMUJFWSA-N |
COc1ccc(cc1)[S](=O)(=O)N2CCCSC(C)(C)[C@H ]2C(=O)NO; CC1(C(N(CCCS1)S(=O)(=O)c2ccc( cc2)OC)C(=O)NO)C; O=S(=O)(N1C(C(=O)NO)C( SCCC1)(C)C)c2ccc(OC)cc2; CC1([C@H]([N@@] (CCCS1)S(=O)(=O)c2ccc(cc2)OC)C(=O)NO)C; COc1ccc(cc1)[S](=O)(=O)N2CCCSC(C)(C)[CH] 2C(=O)NO |
N-HYDROXY-4-[(4-METHOXYLPHENYL)SULFONYL]-2,2-DIMETHYL-HEXAHYDRO-1,4-THIAZEPINE-3(S)-CARBOXAMIDE |
| 33585 | MM4 | 0 | Mo O2 | InChI=1S/Mo.2O; QXYJCZRRLLQGCR-UHFFFAOYSA-N |
O=[Mo]=O; [Mo](=O)=O | MOLYBDENUM (IV) OXIDE |
| 33586 | MM5 | 2 | C28 H48 N8 Ni2 | InChI=1S/C28H48N8.2Ni/c1- 9-29-15-17-31-13-3-21-35( 23-19-33-11-1)25-27-5-7-2 8(8-6-27)26-36-22-4-14-32 -18-16-30-10-2-12-34-20-2 4-36;;/h5-8H,1-4,9-26H2;; /q-6;2*+3; XVYSAVBBVPTNSF-UHFFFAOYSA-N |
C1CN(CCN2CCCN3CCN(C1)[Ni]23)Cc4ccc(CN5CC CN6CCN7CCCN(CC5)[Ni]67)cc4; c1cc(ccc1C[N ]23CCCN4[Ni]25N(CCCN5CC3)CC4)C[N]67CCCN8 [Ni]69N(CCCN9CC7)CC8 |
1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZACYCLOTETRADECANE]NI(II); NICKEL(II)XYLYLBICYCLAM |
| 33587 | MM6 | 2 | C10 H20 N4 Ni | InChI=1S/C10H20N4.Ni/c1-3 -11-7-9-13-5-2-6-14-10-8- 12-4-1;/h1-10H2;/q-4;+4; XLYQNYHYULIGED-UHFFFAOYSA-N |
C1CN2CCN3CCCN4CCN(C1)[Ni]234; C1CN2CCN3[ Ni]24N(C1)CCN4CCC3; N12CCCN3CCN4CCCN(CC1 )[Ni]234 |
NICKEL(II)(1,4,8,11-TETRAAZACYCLOTETRADECANE); NICKEL(II)(CYCLAM) |
| 33588 | MM7 ZINC000098209182 |
0 | C13 H19 O7 P | InChI=1S/C13H19O7P/c1-8-3 -4-9(11(5-8)18-2)12-6-10( 14)13(20-12)7-19-21(15,16 )17/h3-5,10,12-14H,6-7H2, 1-2H3,(H2,15,16,17)/t10-, 12+,13+/m0/s1; IYWLAEKOIQXEIN-CYZMBNFOSA-N |
O=P(O)(OCC2OC(c1ccc(cc1OC)C)CC2O)O; COc1 cc(C)ccc1[CH]2C[CH](O)[CH](CO[P](O)(O)=O )O2; Cc1ccc(c(c1)OC)C2CC(C(O2)COP(=O)(O) O)O; Cc1ccc(c(c1)OC)[C@H]2C[C@@H]([C@H]( O2)COP(=O)(O)O)O; COc1cc(C)ccc1[C@H]2C[C @H](O)[C@@H](CO[P](O)(O)=O)O2 |
(1R)-1,4-anhydro-2-deoxy-1-(2-methoxy-4-methylphenyl)-5-O-phosphono-D-erythro-pentitol |
| 33589 | MM8 CHEMBL4553210 |
4 | C24 H26 N4 O2 | InChI=1S/C24H26N4O2/c1-16 -21(17-3-6-19(7-4-17)28-1 1-9-26-10-12-28)14-27-15- 22(16)18-5-8-20(24(25)29) 23(13-18)30-2/h3-8,13-15, 26H,9-12H2,1-2H3,(H2,25,2 9); GFEAXKZXFORDDU-UHFFFAOYSA-N |
Cc1c(cncc1c2ccc(c(c2)OC)C(=O)N)c3ccc(cc3 )N4CCNCC4; COc1cc(ccc1C(N)=O)c2cncc(c2C) c3ccc(cc3)N4CCNCC4 |
2-methoxy-4-[4-methyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]benzamide |
| 33590 | MM9 ZINC000095920499 |
1 | C24 H36 N6 O3 | InChI=1S/C24H36N6O3/c1-29 (2)20(31)15-27-21(17-6-4- 3-5-7-17)24(33)30-13-12-1 9(30)23(32)28-14-16-8-10- 18(11-9-16)22(25)26/h8-11 ,17,19,21,27H,3-7,12-15H2 ,1-2H3,(H3,25,26)(H,28,32 )/t19-,21+/m0/s1; UBUHFANKPRTXGI-PZJWPPBQSA-N |
CN(C)C(=O)CNC(C1CCCCC1)C(=O)N2CCC2C(=O)N Cc3ccc(cc3)C(=N)N; [H]/N=C(/c1ccc(cc1)CN C(=O)[C@@H]2CCN2C(=O)[C@@H](C3CCCCC3)NCC (=O)N(C)C)\N; CN(C)C(=O)CN[C@H](C1CCCCC1 )C(=O)N2CC[C@H]2C(=O)NCc3ccc(cc3)C(N)=N; O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(N CC(=O)N(C)C)C2CCCCC2)CC3; CN(C)C(=O)CN[C H](C1CCCCC1)C(=O)N2CC[CH]2C(=O)NCc3ccc(c c3)C(N)=N |
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(dimethylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide |
| 33591 | MMA CHEMBL195368 DB01979 ZINC000004261920 |
218 | C7 H14 O6 | InChI=1S/C7H14O6/c1-12-7- 6(11)5(10)4(9)3(2-8)13-7/ h3-11H,2H2,1H3/t3-,4-,5+, 6+,7+/m1/s1; HOVAGTYPODGVJG-VEIUFWFVSA-N |
CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H ]1O; OC1C(O)C(O)C(OC1OC)CO; CO[C@@H]1[C@ H]([C@H]([C@@H]([C@H](O1)CO)O)O)O; CO[CH ]1O[CH](CO)[CH](O)[CH](O)[CH]1O; COC1C(C (C(C(O1)CO)O)O)O |
methyl alpha-D-mannopyranoside; O1-METHYL-MANNOSE; methyl alpha-D-mannoside; methyl D-mannoside; methyl mannoside |
| 33592 | MMB ZINC000016052251 |
2 | C25 H28 N2 O5 | InChI=1S/C25H28N2O5/c1-4- 14-31-27-17(2)22(25(28)29 )15-19-10-12-21(13-11-19) 30-16-23-18(3)32-24(26-23 )20-8-6-5-7-9-20/h5-13,22 H,4,14-16H2,1-3H3,(H,28,2 9)/b27-17+/t22-/m1/s1; YAWURVGPVQWWHE-UJUJBVAOSA-N |
O=C(O)C(C(=N\OCCC)\C)Cc3ccc(OCc1nc(oc1C) c2ccccc2)cc3; CCCON=C(C)C(Cc1ccc(cc1)OCc 2c(oc(n2)c3ccccc3)C)C(=O)O; CCCO/N=C(\C) /[C@@H](Cc1ccc(cc1)OCc2c(oc(n2)c3ccccc3) C)C(=O)O; CCCO/N=C(C)/[C@@H](Cc1ccc(OCc2 nc(oc2C)c3ccccc3)cc1)C(O)=O; CCCON=C(C)[ CH](Cc1ccc(OCc2nc(oc2C)c3ccccc3)cc1)C(O) =O |
(2R,3E)-2-{4-[(5-METHYL-2-PHENYL-1,3-OXAZOL-4-YL)METHOXY]BENZYL}-3-(PROPOXYIMINO)BUTANOIC ACID; (R,E)-2-(4-((5-METHYL-2-PHENYLOXAZOL-4-YL)METHOXY)BENZYL)-3-(PROPOXYIMINO)BUTANOIC ACID |
| 33593 | MMC | 0 | C H3 Hg | InChI=1S/CH3.Hg/h1H3;/q;+ 1; DBUXSCUEGJMZAE-UHFFFAOYSA-N |
C[Hg+]; [Hg+]C | METHYL MERCURY ION |
| 33594 | MMD CHEMBL1684984 DB13051 ZINC000066074200 |
1 | C15 H19 N7 O3 S | InChI=1S/C15H19N7O3S/c1-2 6(23,24)22-3-2-11-12(10-8 -17-14(16)18-9-10)19-15(2 0-13(11)22)21-4-6-25-7-5- 21/h8-9H,2-7H2,1H3,(H2,16 ,17,18); JEGHXKRHKHPBJD-UHFFFAOYSA-N |
CS(=O)(=O)N1CCc2c1nc(nc2c3cnc(nc3)N)N4CC OCC4; O=S(=O)(N3c2nc(nc(c1cnc(nc1)N)c2CC 3)N4CCOCC4)C; C[S](=O)(=O)N1CCc2c1nc(nc2 c3cnc(N)nc3)N4CCOCC4 |
5-(7-Methanesulfonyl-2-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-pyrimidin-2-ylamine |
| 33595 | MME CHEMBL48185 |
0 | C6 H13 N O2 S | InChI=1S/C6H13NO2S/c1-7-5 (6(8)9)3-4-10-2/h5,7H,3-4 H2,1-2H3,(H,8,9)/t5-/m0/s 1; YAXAFCHJCYILRU-YFKPBYRVSA-N |
CN[C@@H](CCSC)C(=O)O; O=C(O)C(NC)CCSC; C NC(CCSC)C(=O)O; CN[CH](CCSC)C(O)=O; CN[C @@H](CCSC)C(O)=O |
N-METHYL METHIONINE |
| 33596 | MMF ZINC000098209183 |
2 | C17 H29 N3 O14 P2 | InChI=1S/C17H29N3O14P2/c1 -7-5-20(17(25)19-15(7)24) 11-4-9(21)10(32-11)6-30-3 5(26,27)34-36(28,29)33-16 -14(23)12(18-3)13(22)8(2) 31-16/h5,8-14,16,18,21-23 H,4,6H2,1-3H3,(H,26,27)(H ,28,29)(H,19,24,25)/t8-,9 +,10-,11-,12+,13+,14-,16- /m1/s1; CDWXXXLIBVLVLM-KYQZRJCOSA-N |
O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP (=O)(OC3OC(C(O)C(NC)C3O)C)O)O)C; CC1C(C( C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C =C(C(=O)NC3=O)C)O)O)NC)O; CN[CH]1[CH](O) [CH](C)O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH ]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O)[CH]1 O; C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1) OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H] (O2)N3C=C(C(=O)NC3=O)C)O)O)NC)O; CN[C@H] 1[C@@H](O)[C@@H](C)O[C@H](O[P](O)(=O)O[P ](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C )C(=O)NC3=O)[C@@H]1O |
dTDP-3-N-methylamino-3,6-dideoxygalactose |
| 33597 | MMG CHEMBL550795 DB08191 ZINC000034658192 |
1 | C20 H14 N2 O2 | InChI=1S/C20H14N2O2/c23-2 0(24)15-8-6-14(7-9-15)18- 12-22-19-17(18)10-16(11-2 1-19)13-4-2-1-3-5-13/h1-1 2H,(H,21,22)(H,23,24); KSFDVNIKNYXUIP-UHFFFAOYSA-N |
OC(=O)c1ccc(cc1)c2c[nH]c3ncc(cc23)c4cccc c4; c1ccc(cc1)c2cc3c(c[nH]c3nc2)c4ccc(cc 4)C(=O)O; O=C(O)c4ccc(c2c1cc(cnc1nc2)c3c cccc3)cc4 |
4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid |
| 33598 | MMH CHEMBL515560 ZINC000039716395 |
1 | C21 H22 N6 O3 | InChI=1S/C21H22N6O3/c1-13 -19(21(29)24-17-6-4-5-16( 11-17)23-14(2)28)20(27-25 -13)26-22-12-15-7-9-18(30 -3)10-8-15/h4-12H,1-3H3,( H,23,28)(H,24,29)(H2,25,2 6,27)/b22-12+; NIZPETVEBKMXKW-WSDLNYQXSA-N |
Cc1c(c([nH]n1)N/N=C/c2ccc(cc2)OC)C(=O)Nc 3cccc(c3)NC(=O)C; COc1ccc(cc1)C=NNc2[nH] nc(C)c2C(=O)Nc3cccc(NC(C)=O)c3; Cc1c(c([ nH]n1)NN=Cc2ccc(cc2)OC)C(=O)Nc3cccc(c3)N C(=O)C; COc1ccc(cc1)/C=N/Nc2[nH]nc(C)c2C (=O)Nc3cccc(NC(C)=O)c3; O=C(Nc1cccc(c1)N C(=O)c3c(nnc3N/N=C/c2ccc(OC)cc2)C)C |
N-[3-(acetylamino)phenyl]-5-{(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}-3-methyl-1H-pyrazole-4-carboxamide; (E)-N-(3-Acetamidophenyl)-5-(2-(4-methoxybenzylidene)hydrazinyl)-3-methyl-1H-pyrazole-4-carboxamide |
| 33599 | MMI CHEMBL362592 DB02378 ZINC000028353688 |
1 | C38 H62 N6 O8 | InChI=1S/C38H62N6O8/c1-23 (2)19-28(30(45)20-26(7)34 (47)43-32(24(3)4)36(49)40 -22-27-15-11-10-12-16-27) 41-35(48)29-21-31(46)39-1 7-13-8-9-14-18-52-38(51)4 4-33(25(5)6)37(50)42-29/h 10-12,15-16,23-26,28-30,3 2-33,45H,8-9,13-14,17-22H 2,1-7H3,(H,39,46)(H,40,49 )(H,41,48)(H,42,50)(H,43, 47)(H,44,51)/t26-,28+,29+ ,30+,32+,33+/m1/s1; QJAPFAZHNSZLJE-CWURXVSKSA-N |
CC(C)CC(C(CC(C)C(=O)NC(C(C)C)C(=O)NCc1cc ccc1)O)NC(=O)C2CC(=O)NCCCCCCOC(=O)NC(C(= O)N2)C(C)C; CC(C)C[C@@H]([C@H](C[C@@H](C )C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1)O)NC (=O)[C@@H]2CC(=O)NCCCCCCOC(=O)N[C@H](C(= O)N2)C(C)C; CC(C)C[C@H](NC(=O)[C@@H]1CC( =O)NCCCCCCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C @@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O )NCc2ccccc2; O=C(NCc1ccccc1)C(NC(=O)C(C) CC(O)C(NC(=O)C2NC(=O)C(NC(=O)OCCCCCCNC(= O)C2)C(C)C)CC(C)C)C(C)C; CC(C)C[CH](NC(= O)[CH]1CC(=O)NCCCCCCOC(=O)N[CH](C(C)C)C( =O)N1)[CH](O)C[CH](C)C(=O)N[CH](C(C)C)C( =O)NCc2ccccc2 |
N-[(4S,5S,7R)-8-({(S)-1-[(BENZYLAMINO)OXOMETHYL]-2-METHYLPROPYL}AMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXO-OCT-4-YL]-(4S,7S)-4 -ISOPROPYL-2,5,9-TRIOXO-1-OXA-3,6,10-TRIAZACYCLOHEXADECANE-7-CARBOXAMIDE; MMI-175 |
| 33600 | MMJ ZINC000004271708 |
4 | C12 H14 N2 S | InChI=1S/C12H14N2S/c1-9-1 1(8-13-2)15-12(14-9)10-6- 4-3-5-7-10/h3-7,13H,8H2,1 -2H3; GFAGRBRYZWAUSV-UHFFFAOYSA-N |
Cc1c(sc(n1)c2ccccc2)CNC; CNCc1sc(nc1C)c2 ccccc2; n1c(c(sc1c2ccccc2)CNC)C |
N-methyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanamine |