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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 29001 | IWE CHEMBL1097235 DB08961 ZINC000005843546 |
3 | C12 H11 Cl N6 O2 S2 | InChI=1S/C12H11ClN6O2S2/c 13-9-5-10(15-6-7-2-1-3-22 -7)8(12-16-18-19-17-12)4- 11(9)23(14,20)21/h1-5,15H ,6H2,(H2,14,20,21)(H,16,1 7,18,19); HMEDEBAJARCKCT-UHFFFAOYSA-N |
N[S](=O)(=O)c1cc(c(NCc2sccc2)cc1Cl)c3[nH ]nnn3; c1cc(sc1)CNc2cc(c(cc2c3[nH]nnn3)S (=O)(=O)N)Cl |
Azosemide; 2-chloranyl-5-(1~{H}-1,2,3,4-tetrazol-5-yl)-4-(thiophen-2-ylmethylamino)benzenesulfonamide |
| 29002 | IWF CHEMBL5542981 |
2 | C14 H14 Cl N5 O | InChI=1S/C14H14ClN5O/c1-1 6-12-11-13(19-14(15)18-12 )20(8-17-11)7-9-5-3-4-6-1 0(9)21-2/h3-6,8H,7H2,1-2H 3,(H,16,18,19); LRWSDRDVQLGOLD-UHFFFAOYSA-N |
CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccccc3OC; CNc1 nc(Cl)nc2n(Cc3ccccc3OC)cnc12 |
2-chloranyl-9-[(2-methoxyphenyl)methyl]-~{N}-methyl-purin-6-amine |
| 29003 | IWG ZINC000001388232 |
4 | C12 H7 Cl N2 O S | InChI=1S/C12H7ClN2OS/c13- 10-5-6-11(16-12-7-14-15-1 7-12)9-4-2-1-3-8(9)10/h1- 7H; MXBFWTAMROYSLZ-UHFFFAOYSA-N |
Clc1ccc(Oc2cnns2)c2ccccc21; c1ccc2c(c1)c (ccc2Cl)Oc3cnns3; Clc1ccc(Oc2snnc2)c3ccc cc13 |
5-[(4-chloronaphthalen-1-yl)oxy]-1,2,3-thiadiazole |
| 29004 | IWH ZINC000058649616 |
8 | C15 H16 N2 O2 | InChI=1S/C15H16N2O2/c1-10 -3-4-12(11(2)7-10)8-17-9- 13(15(16)19)5-6-14(17)18/ h3-7,9H,8H2,1-2H3,(H2,16, 19); TUJVPUNUHQIBSM-UHFFFAOYSA-N |
Cc1ccc(c(c1)C)CN2C=C(C=CC2=O)C(=O)N; O=C (C1=CN(C(=O)C=C1)Cc2c(cc(cc2)C)C)N; Cc1c cc(CN2C=C(C=CC2=O)C(N)=O)c(C)c1 |
1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide |
| 29005 | IWI ZINC000036220696 |
1 | C11 H8 Cl N O2 S | InChI=1S/C11H8ClNO2S/c12- 8-3-1-2-7(4-8)5-10-13-9(6 -16-10)11(14)15/h1-4,6H,5 H2,(H,14,15); ZBNUTHSDOUCIJZ-UHFFFAOYSA-N |
OC(=O)c1csc(Cc2cccc(Cl)c2)n1; O=C(O)c1cs c(Cc2cc(Cl)ccc2)n1; c1cc(cc(c1)Cl)Cc2nc( cs2)C(=O)O |
2-[(3-chlorophenyl)methyl]-1,3-thiazole-4-carboxylic acid |
| 29006 | IWJ | 46 | C40 H56 O4 | InChI=1S/C40H56O4/c1-28(1 7-13-18-30(3)21-22-36-32( 5)23-34(41)25-38(36,7)8)1 5-11-12-16-29(2)19-14-20- 31(4)37(43)27-40(44)33(6) 24-35(42)26-39(40,9)10/h1 1-23,34-36,41-42,44H,6,24 -27H2,1-5,7-10H3/b12-11+, 17-13+,19-14+,22-21+,28-1 5+,29-16+,30-18+,31-20+/t 34-,35+,36-,40+/m0/s1; WOJYJHBMWRNRJG-ITGJSFTBSA-N |
CC(=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)C[C@@]1 (O)C(=C)C[C@@H](O)CC1(C)C)\C=C\C=C(C)\C= C\[C@H]2C(=C[C@H](O)CC2(C)C)C; CC1=CC(CC (C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C(=O) CC2(C(=C)CC(CC2(C)C)O)O)C)C)(C)C)O; CC1= C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/ C=C(\C)/C=C/C=C(\C)/C(=O)C[C@]2(C(=C)C[C @H](CC2(C)C)O)O)/C)/C)(C)C)O; CC(=CC=CC= C(C)C=CC=C(C)C(=O)C[C]1(O)C(=C)C[CH](O)C C1(C)C)C=CC=C(C)C=C[CH]2C(=C[CH](O)CC2(C )C)C |
(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-1-[(1~{S},4~{S})-2,2-dimethyl-6-methylidene-1,4-bis(oxidanyl)cyclohexyl]-3,7,12,16-tetramethyl-18-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-2-one; Prasinoxanthin |
| 29007 | IWK | 4 | C18 H21 N9 O3 | InChI=1S/C18H21N9O3/c1-24 -15(12(10-20-24)17(29)25- 3-2-4-25)16(28)21-13-9-14 -22-18(23-27(14)11-19-13) 26-5-7-30-8-6-26/h9-11H,2 -8H2,1H3,(H,21,28); ULXMRVJZCZWQMM-UHFFFAOYSA-N |
Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3cc4nc(nn4 cn3)N5CCOCC5; Cn1ncc(C(=O)N2CCC2)c1C(=O) Nc3cc4nc(nn4cn3)N5CCOCC5; O=C(N1CCC1)c1c nn(C)c1C(=O)Nc1cc2nc(nn2cn1)N1CCOCC1 |
4-(azetidine-1-carbonyl)-1-methyl-N-[(4S)-2-(morpholin-4-yl)[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-1H-pyrazole-5-carboxamide |
| 29008 | IWL | 6 | O35 W11 | InChI=1S/18H2O.17O.11W/h1 8*1H2;;;;;;;;;;;;;;;;;;;; ;;;;;;;;/q;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;3*+1 ;6*+2;+3/p-18; CUINPWXZLQHQKU-UHFFFAOYSA-A |
[O][W]1(O[W]2(O1[W]345(O2[W]678(O391[W]2 (O4)(O6[W]34(O2[W]9269O73[W]3(O4)(O2[W]2 (O3)(O63[W]1(O5)(O8)(O[W]3(O2)(O9)([O])[ O])[O])([O])[O])([O])[O])([O])[O])([O])[ O])[O])[O])([O])([O])[O])[O]; O.O.O.O.O. O.O.O.O.O.O.O.O.O.O.O.O.O.[W]O[W]1O[W]23 (O1)O[W]4O[W]56O[W]78O[W]9(O7)O[W]%10%11 O[W]%12(O[W]%13(O5)[O]24[W](O%10)([O]9%1 1%12)[O]68%13)O3 |
W11-O35 cluster |
| 29009 | IWM CHEMBL5550035 |
2 | C14 H12 Cl F2 N5 | InChI=1S/C14H12ClF2N5/c1- 18-12-10-13(21-14(15)20-1 2)22(7-19-10)6-8-4-2-3-5- 9(8)11(16)17/h2-5,7,11H,6 H2,1H3,(H,18,20,21); UPDPTTNKFIABQT-UHFFFAOYSA-N |
CNc1nc(Cl)nc2n(Cc3ccccc3C(F)F)cnc12; CNc 1c2c(nc(n1)Cl)n(cn2)Cc3ccccc3C(F)F |
9-[[2-[bis(fluoranyl)methyl]phenyl]methyl]-2-chloranyl-~{N}-methyl-purin-6-amine |
| 29010 | IWN | 4 | C19 H18 N6 O2 | InChI=1S/C19H18N6O2/c1-24 -17(14(11-20-24)12-27-2)1 9(26)21-15-8-9-25-16(10-1 5)22-18(23-25)13-6-4-3-5- 7-13/h3-11H,12H2,1-2H3,(H ,21,26); XEUXRKFQXNOHIM-UHFFFAOYSA-N |
Cn1c(c(cn1)COC)C(=O)Nc2ccn3c(c2)nc(n3)c4 ccccc4; COCc1cnn(C)c1C(=O)Nc2ccn3nc(nc3c 2)c4ccccc4; COCc1cnn(C)c1C(=O)Nc1ccn2nc( nc2c1)c1ccccc1 |
4-(methoxymethyl)-1-methyl-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide |
| 29011 | IWO | 6 | O26 W8 | InChI=1S/15H2O.11O.8W/h15 *1H2;;;;;;;;;;;;;;;;;;;/q ;;;;;;;;;;;;;;;;;;;;;;;;; ;2*+1;5*+2;+3/p-15; WWOBTXKAMYMDNS-UHFFFAOYSA-A |
[O][W]12(O[W]34(O15[W]67(O3[W](O4)(O6[W] 89(O713[W]54(O8)(O2[W]1(O[W]3(O9)(O4)([O ])[O])([O])[O])[O])([O])[O])([O])([O])[O ])[O])([O])[O])[O]; O.O.O.O.O.O.O.O.O.O. O.O.O.O.O.O1[W]O[W]23O[W]45O[W][O]24[W]6 (O[W]7O[W]18O[W][O]678)(O3)O5 |
W8-O26 cluster |
| 29012 | IWP CHEMBL3809730 ZINC000113393563 |
1 | C17 H11 F2 N5 O2 | InChI=1S/C17H11F2N5O2/c18 -11-4-2-1-3-10(11)9-24-15 (13-5-6-26-23-13)7-14(22- 24)16-20-8-12(19)17(25)21 -16/h1-8H,9H2,(H,20,21,25 ); LIVYVCAUBHXIMI-UHFFFAOYSA-N |
c1ccc(c(c1)Cn2c(cc(n2)c3ncc(c(n3)O)F)c4c con4)F; Oc1nc(ncc1F)c2cc(n(Cc3ccccc3F)n2 )c4ccon4 |
5-fluoro-2-{1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-1H-pyrazol-3-yl}pyrimidin-4-ol |
| 29013 | IWQ | 1 | C32 H35 N9 O8 | InChI=1S/C32H35N9O8/c33-3 1-40-26-25(29(45)41-31)35 -16-23(38-26)27(43)36-17- 24(42)37-22(15-19-9-3-1-4 -10-19)28(44)39-21(30(46) 47)13-7-8-14-34-32(48)49- 18-20-11-5-2-6-12-20/h1-6 ,9-12,16,21-22H,7-8,13-15 ,17-18H2,(H,34,48)(H,36,4 3)(H,37,42)(H,39,44)(H,46 ,47)(H3,33,38,40,41,45)/t 21-,22-/m0/s1; FVYSJCKPWXGJBU-VXKWHMMOSA-N |
NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCC(=O)N[CH]( Cc3ccccc3)C(=O)N[CH](CCCCNC(=O)OCc4ccccc 4)C(O)=O; c1ccc(cc1)C[C@@H](C(=O)N[C@@H] (CCCCNC(=O)OCc2ccccc2)C(=O)O)NC(=O)CNC(= O)c3cnc4c(n3)N=C(NC4=O)N; NC1=Nc2nc(cnc2 C(=O)N1)C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C( =O)N[C@@H](CCCCNC(=O)OCc4ccccc4)C(O)=O; c1ccc(cc1)CC(C(=O)NC(CCCCNC(=O)OCc2ccccc 2)C(=O)O)NC(=O)CNC(=O)c3cnc4c(n3)N=C(NC4 =O)N |
(2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid |
| 29014 | IWR CHEMBL562310 ZINC000002483738 |
2 | C25 H19 N3 O3 | InChI=1S/C25H19N3O3/c29-2 3(27-19-5-1-3-14-4-2-12-2 6-22(14)19)15-8-10-18(11- 9-15)28-24(30)20-16-6-7-1 7(13-16)21(20)25(28)31/h1 -12,16-17,20-21H,13H2,(H, 27,29)/t16-,17+,20-,21+; ZGSXEXBYLJIOGF-ALFLXDJESA-N |
O=C(Nc1cccc2cccnc12)c3ccc(cc3)N4C(=O)[CH ]5[CH]6C[CH](C=C6)[CH]5C4=O; O=C(Nc1cccc 2cccnc12)c3ccc(cc3)N4C(=O)[C@@H]5[C@H]6C [C@H](C=C6)[C@@H]5C4=O; c1cc2cccnc2c(c1) NC(=O)c3ccc(cc3)N4C(=O)C5C6CC(C5C4=O)C=C 6; O=C(Nc2c1ncccc1ccc2)c3ccc(cc3)N5C(=O) C6C4C=CC(C4)C6C5=O; c1cc2cccnc2c(c1)NC(= O)c3ccc(cc3)N4C(=O)[C@H]5[C@@H]6C[C@H]([ C@H]5C4=O)C=C6 |
4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide; 4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0{2,6}]dec-8-en-4-yl]-N-(quinolin-8-yl)benzamide |
| 29015 | IWS | 4 | C10 H7 N3 O | InChI=1S/C10H7N3O/c14-10- 12-8-4-2-1-3-7(8)9-11-5-6 -13(9)10/h1-6H,(H,12,14); LINBAKANHINCIC-UHFFFAOYSA-N |
O=C1Nc2ccccc2c2nccn21; c1ccc2c(c1)-c3ncc n3C(=O)N2; O=C1Nc2ccccc2c3nccn13 |
(4R,10aP)-imidazo[1,2-c]quinazolin-5(6H)-one |
| 29016 | IWT CHEMBL1164316 ZINC000000395525 |
2 | C8 H6 N2 O S | InChI=1S/C8H6N2OS/c12-8-1 0-9-7(11-8)6-4-2-1-3-5-6/ h1-5H,(H,10,12); FOHWXVBZGSVUGO-UHFFFAOYSA-N |
Sc1oc(nn1)c2ccccc2; c1ccc(cc1)c2nnc(o2)S | 5-PHENYL-1,3,4-OXADIAZOLE-2-THIOL |
| 29017 | IWU CHEMBL5206363 ZINC000019857217 |
8 | C5 H3 Br N4 | InChI=1S/C5H3BrN4/c6-3-1- 4-5(7-2-3)9-10-8-4/h1-2H, (H,7,8,9,10); YKWWQNVTTSHHGH-UHFFFAOYSA-N |
Brc1cnc2[nH]nnc2c1; c1c(cnc2c1nn[nH]2)Br | 6-bromanyl-3H-[1,2,3]triazolo[4,5-b]pyridine |
| 29018 | IWV CHEMBL5518076 |
2 | C15 H12 Cl F3 N6 O | InChI=1S/C15H12ClF3N6O/c1 -20-11-10-12(24-14(16)23- 11)25(7-21-10)6-8-4-2-3-5 -9(8)22-13(26)15(17,18)19 /h2-5,7H,6H2,1H3,(H,22,26 )(H,20,23,24); WVCGKMDKUPIXDQ-UHFFFAOYSA-N |
CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccccc3NC(=O)C( F)(F)F; CNc1nc(Cl)nc2n(Cc3ccccc3NC(=O)C( F)(F)F)cnc12 |
~{N}-[2-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]-2,2,2-tris(fluoranyl)ethanamide |
| 29019 | IWW CHEMBL4078202 |
2 | C14 H12 B2 Cl2 O4 | InChI=1S/C14H12B2Cl2O4/c1 7-13-7-11(15(19)20)5-3-9( 13)1-2-10-4-6-12(16(21)22 )8-14(10)18/h1-8,19-22H/b 2-1+; HTUPKLSVPPCVMY-OWOJBTEDSA-N |
B(c1ccc(c(c1)Cl)/C=C/c2ccc(cc2Cl)B(O)O)( O)O; OB(O)c1ccc(/C=C/c2ccc(cc2Cl)B(O)O)c (Cl)c1; B(c1ccc(c(c1)Cl)C=Cc2ccc(cc2Cl)B (O)O)(O)O; OB(O)c1ccc(C=Cc2ccc(cc2Cl)B(O )O)c(Cl)c1; c1(cc(c(cc1)\C=C\c2ccc(cc2Cl )B(O)O)Cl)B(O)O |
[(E)-ethene-1,2-diylbis(3-chloro-4,1-phenylene)]diboronic acid |
| 29020 | IWX CHEMBL3828396 ZINC000145105788 |
3 | C18 H19 F N2 O2 | InChI=1S/C18H19FN2O2/c19- 15-4-1-12(2-5-15)14-3-6-1 6(20)17(11-14)21-18(22)13 -7-9-23-10-8-13/h1-6,11,1 3H,7-10,20H2,(H,21,22); ZFCDNONWGMYBHA-UHFFFAOYSA-N |
O=C(Nc2cc(c1ccc(F)cc1)ccc2N)C3CCOCC3; c1 cc(ccc1c2ccc(c(c2)NC(=O)C3CCOCC3)N)F; Nc 1ccc(cc1NC(=O)C2CCOCC2)c3ccc(F)cc3 |
N-(4-amino-4'-fluoro[1,1'-biphenyl]-3-yl)oxane-4-carboxamide |
| 29021 | IWY | 4 | C11 H17 N3 O3 | InChI=1S/C11H17N3O3/c1-4- 6-12-10(15)9-8(7-13-14(9) 3)11(16)17-5-2/h7H,4-6H2, 1-3H3,(H,12,15); NSQGAEZJPCGGAC-UHFFFAOYSA-N |
CCCNC(=O)c1n(C)ncc1C(=O)OCC; Cn1ncc(C(=O )OCC)c1C(=O)NCCC; CCCNC(=O)c1c(cnn1C)C(= O)OCC |
ethyl 1-methyl-5-(propylcarbamoyl)-1H-pyrazole-4-carboxylate |
| 29022 | IWZ | 6 | O37 W10 | InChI=1S/18H2O.19O.10W/h1 8*1H2;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;/q;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;3* +1;6*+2;+3/p-18; XZFCWADLFDSAET-UHFFFAOYSA-A |
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[W ]O[W]23O[W]4O[W]15O[W]6O[W]78O[W]9(O6)O[ W]%10(O4)(O5)O[W](O2)(O9)(O[W](O3)(O7)O8 )O%10; [O][W]12(O3[W]45(O[W]36(O[W]78(O1 [W]9(O7)(O[W]13(O2[W](O1)(O4)(O[W]12(O5) (O[W]4(O6)(O8)(O1[W](O3)(O9)(O2)(O4)[O]) [O])[O])([O])[O])([O])[O])([O])[O])([O]) [O])([O])[O])([O])[O])([O])[O] |
W10-O37 cluster |
| 29023 | IX0 | 1 | C31 H29 F3 N2 O6 S | InChI=1S/C31H29F3N2O6S/c1 -18(2)15-27(39)35-21-7-3- 20(4-8-21)29-28(19-5-11-2 3(37)12-6-19)25-16-26(30( 29)42-25)43(40,41)36(17-3 1(32,33)34)22-9-13-24(38) 14-10-22/h3-15,25-26,30,3 7-38H,16-17H2,1-2H3,(H,35 ,39)/t25-,26+,30+/m0/s1; XKGLKTUFCHWUAF-LUXHBGHRSA-N |
CC(=CC(=O)Nc1ccc(cc1)C2=C([C@@H]3C[C@H]( [C@H]2O3)S(=O)(=O)N(CC(F)(F)F)c4ccc(cc4) O)c5ccc(cc5)O)C; CC(=CC(=O)Nc1ccc(cc1)C2 =C(C3CC(C2O3)S(=O)(=O)N(CC(F)(F)F)c4ccc( cc4)O)c5ccc(cc5)O)C; CC(C)=CC(=O)Nc1ccc( cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)[S](=O)( =O)N(CC(F)(F)F)c4ccc(O)cc4)c5ccc(O)cc5; CC(C)=CC(=O)Nc1ccc(cc1)C2=C([CH]3C[CH]([ CH]2O3)[S](=O)(=O)N(CC(F)(F)F)c4ccc(O)cc 4)c5ccc(O)cc5 |
N-(4-((1S,4S,6R)-3-(4-hydroxyphenyl)-6-(N-(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)sulfamoyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenyl)-3-methylbut-2-enamide |
| 29024 | IX1 CHEMBL184444 DB08001 ZINC000014954269 |
1 | C22 H19 N O8 | InChI=1S/C22H19NO8/c1-29- 22(28)18-16(25)8-3-9-17(1 8)30-10-4-6-13-5-2-7-14(1 1-13)20-15(12-24)19(21(26 )27)23-31-20/h2-9,11,24-2 5H,10,12H2,1H3,(H,26,27)/ b6-4+; DQSRCEFDWMQCCV-GQCTYLIASA-N |
COC(=O)c1c(cccc1OCC=Cc2cccc(c2)c3c(c(no3 )C(=O)O)CO)O; COC(=O)c1c(O)cccc1OC/C=C/c 2cccc(c2)c3onc(C(O)=O)c3CO; COC(=O)c1c(c ccc1OC\C=C\c2cccc(c2)c3c(c(no3)C(=O)O)CO )O; COC(=O)c1c(O)cccc1OCC=Cc2cccc(c2)c3o nc(C(O)=O)c3CO; O=C(O)c1noc(c1CO)c3cccc( /C=C/COc2cccc(O)c2C(=O)OC)c3 |
5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID |
| 29025 | IX2 | 4 | C17 H16 Cl N3 O S | InChI=1S/C17H16ClN3OS/c1- 9-7-19-14(10(2)16(9)18)8- 23-17-20-12-5-11-3-4-22-1 5(11)6-13(12)21-17/h5-7H, 3-4,8H2,1-2H3,(H,20,21); ODAHTCFMDSLFIH-UHFFFAOYSA-N |
Cc1c(Cl)c(C)cnc1CSc1nc2cc3OCCc3cc2[NH]1; Cc1cnc(CSc2[nH]c3cc4CCOc4cc3n2)c(C)c1Cl ; Cc1cnc(c(c1Cl)C)CSc2[nH]c3cc4c(cc3n2)O CC4 |
2-{[(4-chloro-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-6,7-dihydro-1H-furo[2,3-f]benzimidazole |
| 29026 | IX3 | 6 | O10 W3 | InChI=1S/6H2O.4O.3W/h6*1H 2;;;;;;;/q;;;;;;;;;;3*+2/ p-6; UXRFICXRUMJBHQ-UHFFFAOYSA-H |
[O][W]12(O[W]3(O1[W](O2)(O3)([O])[O])([O ])[O])[O]; O.O.O.O.O.O.O1[W]O[W]2O[W]1O2 |
W3-O10 cluster |
| 29027 | IX4 | 4 | C12 H14 N6 O | InChI=1S/C12H14N6O/c1-12( 17-18-12)5-4-10(19)14-7-9 -15-8-3-2-6-13-11(8)16-9/ h2-3,6H,4-5,7H2,1H3,(H,14 ,19)(H,13,15,16); NHWWLVCZMAELEF-UHFFFAOYSA-N |
CC1(CCC(=O)NCc2[nH]c3cccnc3n2)N=N1; CC1( N=N1)CCC(=O)NCc2[nH]c3cccnc3n2 |
~{N}-(1~{H}-imidazo[4,5-b]pyridin-2-ylmethyl)-3-(3-methyl-1,2-diazirin-3-yl)propanamide |
| 29028 | IX5 | 4 | C21 H23 N7 O2 | InChI=1S/C21H23N7O2/c1-26 -13-17(15-6-4-3-5-7-15)23 -18(26)14-30-21-24-19-16( 12-22-27(19)2)20(25-21)28 -8-10-29-11-9-28/h3-7,12- 13H,8-11,14H2,1-2H3; YAVBWJKGJBVIKP-UHFFFAOYSA-N |
Cn1cc(nc1COc2nc(N3CCOCC3)c4cnn(C)c4n2)c5 ccccc5; Cn1cc(nc1COc2nc3c(cnn3C)c(n2)N4C COCC4)c5ccccc5; Cn1cc(nc1COc1nc(N2CCOCC2 )c2cnn(C)c2n1)c1ccccc1 |
1-methyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]-4-(morpholin-4-yl)-1H-pyrazolo[3,4-d]pyrimidine |
| 29029 | IX6 ZINC000103546563 |
5 | C30 H32 F N3 O6 S | InChI=1S/C30H32FN3O6S/c1- 16(2)14-39-19-10-11-20(21 (31)12-19)27-28-22(13-30( 5,6)15-41(28,37)38)33-26- 23(8-7-9-24(26)35)34(27)2 9(36)25-17(3)40-18(4)32-2 5/h7-12,27,33,35H,1,13-15 H2,2-6H3/t27-/m0/s1; NNKOFEVRZHVHLU-MHZLTWQESA-N |
Cc1c(nc(o1)C)C(=O)N2c3cccc(c3NC4=C([C@@H ]2c5ccc(cc5F)OCC(=C)C)S(=O)(=O)CC(C4)(C) C)O; Cc1c(nc(o1)C)C(=O)N2c3cccc(c3NC4=C( C2c5ccc(cc5F)OCC(=C)C)S(=O)(=O)CC(C4)(C) C)O; CC(=C)COc1ccc([C@@H]2N(C(=O)c3nc(C) oc3C)c4cccc(O)c4NC5=C2[S](=O)(=O)CC(C)(C )C5)c(F)c1; Fc1cc(OCC(=C)/C)ccc1C4C5=C(N c2c(O)cccc2N4C(=O)c3nc(oc3C)C)CC(CS5(=O) =O)(C)C; CC(=C)COc1ccc([CH]2N(C(=O)c3nc( C)oc3C)c4cccc(O)c4NC5=C2[S](=O)(=O)CC(C) (C)C5)c(F)c1 |
(11S)-10-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-11-{2-fluoro-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide |
| 29030 | IX7 | 9 | C70 H131 O24 P | InChI=1S/C70H131O24P/c1-5 -8-11-14-17-20-21-22-23-2 5-28-33-39-44-55(73)87-49 -53-58(76)60(78)65(83)70( 91-53)93-67-63(81)61(79)6 2(80)66(92-69-64(82)59(77 )57(75)52(46-71)90-69)68( 67)94-95(84,85)88-48-51(8 9-56(74)45-40-35-27-19-16 -13-10-7-3)47-86-54(72)43 -38-34-30-29-32-37-42-50( 4)41-36-31-26-24-18-15-12 -9-6-2/h50-53,57-71,75-83 H,5-49H2,1-4H3,(H,84,85)/ t50?,51-,52-,53-,57-,58-, 59+,60+,61+,62+,63-,64+,6 5+,66-,67-,68+,69-,70-/m1 /s1; JKZXDYNAHQQSJQ-SDJDXWPFSA-N |
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H ]([C@@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([ C@@H]([C@H]([C@@H]2OP(=O)(O)OC[C@@H](COC (=O)CCCCCCCCC(C)CCCCCCCCCCC)OC(=O)CCCCCC CCCC)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3 )CO)O)O)O)O)O)O)O)O)O; CCCCCCCCCCCCCCCC( =O)OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH] (O)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH ]3O)[CH]2O[P](O)(=O)OC[CH](COC(=O)CCCCCC CCC(C)CCCCCCCCCCC)OC(=O)CCCCCCCCCC)[CH]( O)[CH](O)[CH]1O; CCCCCCCCCCCCCCCC(=O)OCC 1C(C(C(C(O1)OC2C(C(C(C(C2OP(=O)(O)OCC(CO C(=O)CCCCCCCCC(C)CCCCCCCCCCC)OC(=O)CCCCC CCCCC)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O)O ; CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C @@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[C @H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O) [C@@H]2O[P](O)(=O)OC[C@@H](COC(=O)CCCCCC CCC(C)CCCCCCCCCCC)OC(=O)CCCCCCCCCC)[C@@H ](O)[C@@H](O)[C@@H]1O |
[(2~{R})-3-[[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hexadecanoyloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4,5-tris(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-2-undecanoyloxy-propyl] (10~{S})-10-methylhenicosanoate |
| 29031 | IX8 CHEMBL490599 ZINC000040421666 |
4 | C26 H28 N4 O2 | InChI=1S/C26H28N4O2/c1-17 (2)20-10-12-21(13-11-20)2 4-15-28-30-19(4)23(14-27- 25(24)30)26(31)29-18(3)16 -32-22-8-6-5-7-9-22/h5-15 ,17-18H,16H2,1-4H3,(H,29, 31)/t18-/m1/s1; DJSWNINDPRRCLC-GOSISDBHSA-N |
Cc1c(cnc2n1ncc2c3ccc(cc3)C(C)C)C(=O)NC(C )COc4ccccc4; C[C@H](COc1ccccc1)NC(=O)c2c nc3n(ncc3c4ccc(cc4)C(C)C)c2C; Cc1c(cnc2n 1ncc2c3ccc(cc3)C(C)C)C(=O)N[C@H](C)COc4c cccc4; C[CH](COc1ccccc1)NC(=O)c2cnc3n(nc c3c4ccc(cc4)C(C)C)c2C |
7-methyl-N-[(2R)-1-phenoxypropan-2-yl]-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide |
| 29032 | IX9 | 4 | C21 H21 N7 O | InChI=1S/C21H21N7O/c1-15- 5-4-6-16(13-15)29-20-18-1 9(24-14-23-18)25-21(26-20 )28-11-9-27(10-12-28)17-7 -2-3-8-22-17/h2-8,13-14H, 9-12H2,1H3,(H,23,24,25,26 ); SEEWMOFUXTUUQX-UHFFFAOYSA-N |
Cc1cccc(c1)Oc2c3c([nH]cn3)nc(n2)N4CCN(CC 4)c5ccccn5; Cc1cc(ccc1)Oc1nc(nc2[NH]cnc1 2)N1CCN(CC1)c1ccccn1; Cc1cccc(Oc2nc(nc3[ nH]cnc23)N4CCN(CC4)c5ccccn5)c1 |
6-(3-methylphenoxy)-2-[4-(pyridin-2-yl)piperazin-1-yl]-9H-purine |
| 29033 | IXA ZINC000263620396 |
1 | C24 H28 N6 O4 | InChI=1S/C24H28N6O4/c25-2 4(26)28-11-5-4-10-27-23(3 4)19(12-15-6-2-1-3-7-15)3 0-22(33)16-8-9-18-17(13-1 6)20(31)14-21(32)29-18/h1 -3,6-9,13-14,19H,4-5,10-1 2H2,(H,27,34)(H,30,33)(H4 ,25,26,28)(H2,29,31,32)/t 19-/m0/s1; DZWHLWITPPCGRM-IBGZPJMESA-N |
c1ccc(cc1)CC(C(=O)NCCCCN=C(N)N)NC(=O)c2c cc3c(c2)C(=CC(=O)N3)O; NC(N)=NCCCCNC(=O) [CH](Cc1ccccc1)NC(=O)c2ccc3NC(=O)C=C(O)c 3c2; O=C(NCCCC/N=C(\N)N)C(NC(=O)c2ccc1c( C(O)=CC(=O)N1)c2)Cc3ccccc3; c1ccc(cc1)C[ C@@H](C(=O)NCCCCN=C(N)N)NC(=O)c2ccc3c(c2 )C(=CC(=O)N3)O; NC(N)=NCCCCNC(=O)[C@H](C c1ccccc1)NC(=O)c2ccc3NC(=O)C=C(O)c3c2 |
N-[(2S)-1-({4-[(diaminomethylidene)amino]butyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide |
| 29034 | IXB ZINC000177478899 |
0 | C17 H14 N2 O4 | InChI=1S/C17H14N2O4/c18-1 5(20)10-4-3-5-11(8-10)16( 21)19-9-13(17(22)23)12-6- 1-2-7-14(12)19/h1-8,13H,9 H2,(H2,18,20)(H,22,23)/t1 3-/m1/s1; OYXRIJPFODLVER-CYBMUJFWSA-N |
c1ccc2c(c1)[C@@H](CN2C(=O)c3cccc(c3)C(=O )N)C(=O)O; NC(=O)c1cccc(c1)C(=O)N2C[CH]( C(O)=O)c3ccccc23; NC(=O)c1cccc(c1)C(=O)N 2C[C@@H](C(O)=O)c3ccccc23; c1ccc2c(c1)C( CN2C(=O)c3cccc(c3)C(=O)N)C(=O)O |
(3S)-1-(3-aminocarbonylphenyl)carbonyl-2,3-dihydroindole-3-carboxylic acid; 1-(3-carbamoylbenzoyl)-2,3-dihydro-1H-indole-3-carboxylic acid |
| 29035 | IXC | 1 | C41 H38 N8 O3 S | InChI=1S/C41H38N8O3S/c1-5 3-41-46-37(38(47-41)27-16 -17-43-36(23-27)44-29-12- 14-31(15-13-29)48-20-18-4 2-19-21-48)26-7-4-8-30(22 -26)45-39(51)33-10-5-11-3 5(50)34(33)25-49-24-28-6- 2-3-9-32(28)40(49)52/h2-1 7,22-23,42,50H,18-21,24-2 5H2,1H3,(H,43,44)(H,45,51 )(H,46,47); DBLFPZMZQSDENE-UHFFFAOYSA-N |
CSc1[nH]c(c(n1)c2cccc(c2)NC(=O)c3cccc(c3 CN4Cc5ccccc5C4=O)O)c6ccnc(c6)Nc7ccc(cc7) N8CCNCC8; CSc1[nH]c(c2ccnc(Nc3ccc(cc3)N4 CCNCC4)c2)c(n1)c5cccc(NC(=O)c6cccc(O)c6C N7Cc8ccccc8C7=O)c5; CSc1[NH]c(c2ccnc(Nc3 ccc(cc3)N3CCNCC3)c2)c(n1)c1cc(ccc1)NC(=O )c1cccc(O)c1CN1Cc2ccccc2C1=O |
3-hydroxy-N-{(3P)-3-[(4P)-2-(methylsulfanyl)-5-{2-[4-(piperazin-1-yl)anilino]pyridin-4-yl}-1H-imidazol-4-yl]phenyl}-2-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzamide |
| 29036 | IXD ZINC000058639140 |
2 | C6 H8 O9 S | InChI=1S/C6H8O9S/c7-2-1-3 (5(8)9)14-6(10)4(2)15-16( 11,12)13/h1-2,4,6-7,10H,( H,8,9)(H,11,12,13)/t2-,4- ,6-/m1/s1; VJIMUKBSNUBECH-TVAIXVSVSA-N |
C1=C(OC(C(C1O)OS(=O)(=O)O)O)C(=O)O; C1=C (O[C@H]([C@@H]([C@@H]1O)OS(=O)(=O)O)O)C( =O)O; O[CH]1OC(=C[CH](O)[CH]1O[S](O)(=O) =O)C(O)=O; O[C@@H]1OC(=C[C@@H](O)[C@H]1O [S](O)(=O)=O)C(O)=O |
4-deoxy-2-O-sulfo-beta-D-erythro-hex-4-enopyranuronic acid; 4-deoxy-2-O-sulfo-beta-D-erythro-hex-4-enuronic acid; 4-deoxy-2-O-sulfo-D-erythro-hex-4-enuronic acid; 4-deoxy-2-O-sulfo-erythro-hex-4-enuronic acid |
| 29037 | IXE CHEMBL2382336 ZINC000095921390 |
2 | C14 H11 F3 N6 | InChI=1S/C14H11F3N6/c1-23 (6-3-9(15)11(17)10(16)4-6 )7-2-8-12(18)21-14(19)22- 13(8)20-5-7/h2-5H,1H3,(H4 ,18,19,20,21,22); RYXUPKGYPPPMSC-UHFFFAOYSA-N |
Fc1cc(cc(F)c1F)N(c2cc3c(nc2)nc(nc3N)N)C; CN(c1cc(c(c(c1)F)F)F)c2cc3c(nc(nc3nc2)N )N; CN(c1cnc2nc(N)nc(N)c2c1)c3cc(F)c(F)c (F)c3 |
N~6~-methyl-N~6~-(3,4,5-trifluorophenyl)pyrido[2,3-d]pyrimidine-2,4,6-triamine |
| 29038 | IXF CHEMBL2382332 ZINC000095921004 |
2 | C17 H20 N6 | InChI=1S/C17H20N6/c1-10(2 )11-4-6-12(7-5-11)23(3)13 -8-14-15(18)21-17(19)22-1 6(14)20-9-13/h4-10H,1-3H3 ,(H4,18,19,20,21,22); CRSDIJKYSOUKQH-UHFFFAOYSA-N |
CC(C)c1ccc(cc1)N(C)c2cc3c(nc(nc3nc2)N)N; n1cc(cc2c1nc(nc2N)N)N(c3ccc(cc3)C(C)C)C ; CC(C)c1ccc(cc1)N(C)c2cnc3nc(N)nc(N)c3c 2 |
N~6~-methyl-N~6~-[4-(propan-2-yl)phenyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine |
| 29039 | IXG CHEMBL2382326 ZINC000095921391 |
1 | C14 H14 N6 | InChI=1S/C14H14N6/c1-20(9 -5-3-2-4-6-9)10-7-11-12(1 5)18-14(16)19-13(11)17-8- 10/h2-8H,1H3,(H4,15,16,17 ,18,19); GPOMGDQKAATFBU-UHFFFAOYSA-N |
CN(c1ccccc1)c2cnc3nc(N)nc(N)c3c2; n1cc(c c2c1nc(nc2N)N)N(c3ccccc3)C; CN(c1ccccc1) c2cc3c(nc(nc3nc2)N)N |
N~6~-methyl-N~6~-phenylpyrido[2,3-d]pyrimidine-2,4,6-triamine |
| 29040 | IXH ZINC000016052775 |
1 | C29 H31 N7 O2 | InChI=1S/C29H31N7O2/c1-17 -14-35(15-18(2)32-17)22-1 0-7-21(8-11-22)33-29-31-1 3-24-26(37)25(27(30)38)16 -36(28(24)34-29)23-9-6-19 -4-3-5-20(19)12-23/h6-13, 16-18,32H,3-5,14-15H2,1-2 H3,(H2,30,38)(H,31,33,34) /t17-,18+; AHBSXTVFKVCNCE-HDICACEKSA-N |
CC1CN(CC(N1)C)c2ccc(cc2)Nc3ncc4c(n3)N(C= C(C4=O)C(=O)N)c5ccc6c(c5)CCC6; C[C@H]1CN (C[C@@H](C)N1)c2ccc(Nc3ncc4C(=O)C(=CN(c5 ccc6CCCc6c5)c4n3)C(N)=O)cc2; O=C(N)C4=CN (c1cc2c(cc1)CCC2)c3nc(ncc3C4=O)Nc5ccc(cc 5)N6CC(NC(C6)C)C; C[CH]1CN(C[CH](C)N1)c2 ccc(Nc3ncc4C(=O)C(=CN(c5ccc6CCCc6c5)c4n3 )C(N)=O)cc2; C[C@H]1CN(C[C@H](N1)C)c2ccc (cc2)Nc3ncc4c(n3)N(C=C(C4=O)C(=O)N)c5ccc 6c(c5)CCC6 |
8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl}amino)-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide |
| 29041 | IXI | 4 | C23 H21 N5 O2 | InChI=1S/C23H21N5O2/c1-13 -9-10-14(2)25-20(13)23(30 )28-17-12-19-18(11-16(17) 22(29)24-3)26-21(27-19)15 -7-5-4-6-8-15/h4-12H,1-3H 3,(H,24,29)(H,26,27)(H,28 ,30); XIXHZOISHHEUGW-UHFFFAOYSA-N |
CNC(=O)c1cc2[nH]c(nc2cc1NC(=O)c3nc(C)ccc 3C)c4ccccc4; Cc1ccc(nc1C(=O)Nc2cc3c(cc2C (=O)NC)[nH]c(n3)c4ccccc4)C; Cc1ccc(C)nc1 C(=O)Nc1cc2nc([NH]c2cc1C(=O)NC)c1ccccc1 |
5-[(3,6-dimethylpyridine-2-carbonyl)amino]-N-methyl-2-phenyl-1H-benzimidazole-6-carboxamide |
| 29042 | IXJ | 2 | C27 H46 N8 O5 | InChI=1S/C27H46N8O5/c28-1 5-7-4-12-20(24(37)32-17-9 -6-14-22(26(39)40)35-27(3 0)31)34-25(38)21(13-5-8-1 6-29)33-23(36)18-19-10-2- 1-3-11-19/h1-3,10-11,20-2 2H,4-9,12-18,28-29H2,(H,3 2,37)(H,33,36)(H,34,38)(H ,39,40)(H4,30,31,35)/t20- ,21-,22+/m0/s1; XTCNOWZXILHRRG-FDFHNCONSA-N |
NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1cc ccc1)C(=O)NCCCC[C@@H](NC(N)=N)C(O)=O; NC CCC[CH](NC(=O)[CH](CCCCN)NC(=O)Cc1ccccc1 )C(=O)NCCCC[CH](NC(N)=N)C(O)=O; [H]/N=C( \N)/N[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[ C@H](CCCCN)NC(=O)Cc1ccccc1)C(=O)O; c1ccc (cc1)CC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)N CCCCC(C(=O)O)NC(=N)N |
(2~{R})-6-[[(2~{S})-6-azanyl-2-[[(2~{S})-6-azanyl-2-(2-phenylethanoylamino)hexanoyl]amino]hexanoyl]amino]-2-carbamimidamido-hexanoic acid |
| 29043 | IXK | 1 | C20 H17 N10 O8 P | InChI=1S/C20H17N10O8P/c21 -17-15-19(25-5-23-17)29(7 -27-15)13-1-9(32)12(37-13 )4-35-39(33,34)38-10-2-14 (36-11(10)3-31)30-8-28-16 -18(22)24-6-26-20(16)30/h 1-2,5-8,31-32H,3-4H2,(H,3 3,34)(H2,21,23,25)(H2,22, 24,26); XKEWDTWLEZMIAN-UHFFFAOYSA-N |
Nc1ncnc2n(cnc12)c3oc(CO[P](O)(=O)Oc4cc(o c4CO)n5cnc6c(N)ncnc56)c(O)c3; c1c(c(oc1n 2cnc3c2ncnc3N)COP(=O)(O)Oc4cc(oc4CO)n5cn c6c5ncnc6N)O |
[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)furan-3-yl] [5-(6-aminopurin-9-yl)-3-oxidanyl-furan-2-yl]methyl hydrogen phosphate |
| 29044 | IXL | 4 | C23 H26 N6 O2 | InChI=1S/C23H26N6O2/c1-15 -6-3-4-7-17(15)19-14-29-1 1-8-16(12-20(29)26-19)25- 22(30)21-18(13-24-27(21)2 )23(31)28-9-5-10-28/h3-4, 6-7,13-14,16H,5,8-12H2,1- 2H3,(H,25,30)/t16-/m1/s1; UGNUIDFPGQXYSB-MRXNPFEDSA-N |
Cc1ccccc1c2cn3c(n2)CC(CC3)NC(=O)c4c(cnn4 C)C(=O)N5CCC5; Cc1ccccc1c2cn3c(n2)C[C@@H ](CC3)NC(=O)c4c(cnn4C)C(=O)N5CCC5; O=C(c 1cnn(C)c1C(=O)NC1Cc2nc(cn2CC1)c1ccccc1C) N1CCC1; Cn1ncc(C(=O)N2CCC2)c1C(=O)N[C@@H ]3CCn4cc(nc4C3)c5ccccc5C; Cn1ncc(C(=O)N2 CCC2)c1C(=O)N[CH]3CCn4cc(nc4C3)c5ccccc5C |
4-(azetidine-1-carbonyl)-1-methyl-N-[(4R,7R)-2-(2-methylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide |
| 29045 | IXM CHEMBL216543 DB02052 ZINC000100001998 |
5 | C16 H11 N3 O2 | InChI=1S/C16H11N3O2/c20-1 6-13(9-5-1-3-7-11(9)18-16 )15-14(19-21)10-6-2-4-8-1 2(10)17-15/h1-8,17,21H,(H ,18,20)/b15-13-,19-14+; HBDSHCUSXQATPO-BGBJRWHRSA-N |
O=C2C(\c1ccccc1N2)=C4\C(=N\O)\c3ccccc3N4 ; c1ccc2c(c1)/C(=C/3\C(=N\O)\c4ccccc4N3) /C(=O)N2; ON=C1C(Nc2ccccc12)=C3C(=O)Nc4c cccc34; O/N=C1/C(Nc2ccccc12)=C3/C(=O)Nc4 ccccc34; c1ccc2c(c1)C(=C3C(=NO)c4ccccc4N 3)C(=O)N2 |
(Z)-1H,1'H-[2,3']BIINDOLYLIDENE-3,2'-DIONE-3-OXIME; INDIRUBIN-3'-MONOXIME |
| 29046 | IXN CHEMBL1198807 ZINC000058519942 |
2 | C31 H43 N9 O8 S | InChI=1S/C31H43N9O8S/c1-2 -3-4-5-6-7-8-9-10-11-14-2 0-17-40(38-36-20)31-34-27 (32)24-28(35-31)39(19-33- 24)30-26(43)25(42)23(48-3 0)18-47-49(45,46)37-29(44 )21-15-12-13-16-22(21)41/ h12-13,15-17,19,23,25-26, 30,41-43H,2-11,14,18H2,1H 3,(H,37,44)(H2,32,34,35)/ t23-,25-,26-,30-/m1/s1; IZIYHQKZTVZLLO-NYBSAPDNSA-N |
CCCCCCCCCCCCc1cn(nn1)c2nc(N)c3ncn([CH]4O [CH](CO[S](=O)(=O)NC(=O)c5ccccc5O)[CH](O )[CH]4O)c3n2; CCCCCCCCCCCCc1cn(nn1)c2nc( N)c3ncn([C@@H]4O[C@H](CO[S](=O)(=O)NC(=O )c5ccccc5O)[C@@H](O)[C@H]4O)c3n2; CCCCCC CCCCCCc1cn(nn1)c2nc(c3c(n2)n(cn3)C4C(C(C (O4)COS(=O)(=O)NC(=O)c5ccccc5O)O)O)N; O= C(c1ccccc1O)NS(=O)(=O)OCC5OC(n3cnc2c(nc( nc23)n4nnc(c4)CCCCCCCCCCCC)N)C(O)C5O; CC CCCCCCCCCCc1cn(nn1)c2nc(c3c(n2)n(cn3)[C@ H]4[C@@H]([C@@H]([C@H](O4)COS(=O)(=O)NC( =O)c5ccccc5O)O)O)N |
2-(4-dodecyl-1H-1,2,3-triazol-1-yl)-5'-O-{[(2-hydroxyphenyl)carbonyl]sulfamoyl}adenosine; 2-(4-n-dodecyl-1,2,3-triazol-1-yl)-5'-O-[N-(2-hydroxybenzoyl)sulfamoyl]adenosine |
| 29047 | IXO CHEMBL3121473 |
12 | C10 H17 N2 O2 | InChI=1S/C10H17N2O2/c1-12 (2,3)7-4-5-8-13-10-6-9-14 -11-10/h6-9H2,1-3H3/q+1; WXXOCGISBCTWPW-UHFFFAOYSA-N |
C(#CCOC1=NOCC1)C[N+](C)(C)C; C[N+](C)(C) CC#CCOC1=NOCC1 |
4-(4,5-dihydro-1,2-oxazol-3-yloxy)-N,N,N-trimethylbut-2-yn-1-aminium; Iperoxo |
| 29048 | IXP CHEMBL1076638 ZINC000150552059 |
4 | C49 H50 Cl N3 O13 | InChI=1S/C49H50ClN3O13/c1 -26-31(32-20-30(59-2)12-1 3-36(32)53(26)48(57)27-8- 10-29(50)11-9-27)23-42(55 )52-17-7-6-16-51-41(54)14 -15-43(56)66-46-34-22-38- 37(64-25-65-38)21-33(34)4 4(45-35(46)24-63-49(45)58 )28-18-39(60-3)47(62-5)40 (19-28)61-4/h8-13,18-22,3 5,44-46H,6-7,14-17,23-25H 2,1-5H3,(H,51,54)(H,52,55 )/t35-,44+,45-,46-/m1/s1; VWODTBOQFNUCFF-XNSMRCHSSA-N |
COc1ccc2n(c(C)c(CC(=O)NCCCCNC(=O)CCC(=O) O[CH]3[CH]4COC(=O)[CH]4[CH](c5cc(OC)c(OC )c(OC)c5)c6cc7OCOc7cc36)c2c1)C(=O)c8ccc( Cl)cc8; Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)C l)OC)CC(=O)NCCCCNC(=O)CCC(=O)OC4c5cc6c(c c5C(C7C4COC7=O)c8cc(c(c(c8)OC)OC)OC)OCO6 ; Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3C)C C(=O)NCCCCNC(=O)CCC(=O)OC8c5c(cc4OCOc4c5 )C(c6cc(OC)c(OC)c(OC)c6)C7C(=O)OCC78; Cc 1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O )NCCCCNC(=O)CCC(=O)O[C@@H]4c5cc6c(cc5[C@ @H]([C@H]7[C@H]4COC7=O)c8cc(c(c(c8)OC)OC )OC)OCO6; COc1ccc2n(c(C)c(CC(=O)NCCCCNC( =O)CCC(=O)O[C@H]3[C@@H]4COC(=O)[C@H]4[C@ @H](c5cc(OC)c(OC)c(OC)c5)c6cc7OCOc7cc36) c2c1)C(=O)c8ccc(Cl)cc8 |
(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4-{[4-({[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}amino)butyl]amino}-4-oxobutanoate |
| 29049 | IXQ CHEMBL5399262 |
2 | C19 H17 Cl F N7 O2 S | InChI=1S/C19H17ClFN7O2S/c 1-28(31(2,29)30)19-11(4-3 -6-23-19)10-24-16-5-7-22- 17(27-16)18-25-14-8-12(20 )13(21)9-15(14)26-18/h3-9 H,10H2,1-2H3,(H,25,26)(H, 22,24,27); SSZBLNIVOGDOJH-UHFFFAOYSA-N |
CN(c1c(cccn1)CNc2ccnc(n2)c3[nH]c4cc(c(cc 4n3)F)Cl)S(=O)(=O)C; CN(c1ncccc1CNc2ccnc (n2)c3[nH]c4cc(Cl)c(F)cc4n3)[S](C)(=O)=O |
N-[3-[[[2-(6-chloranyl-5-fluoranyl-1H-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]-N-methyl-methanesulfonamide; N-(3-{[2-(5-Chloro-6-fluoro-1H-benzoimidazol-2-yl)-pyrimidin-4-ylamino]-methyl}-pyridin-2-yl)-N-methyl-methanesulfonamide |
| 29050 | IXR | 2 | C19 H13 N3 O3 S | InChI=1S/C19H13N3O3S/c23- 16(21-19-20-10-11-26-19)1 5(12-6-2-1-3-7-12)22-17(2 4)13-8-4-5-9-14(13)18(22) 25/h1-11,15H,(H,20,21,23) /t15-/m1/s1; KTWHIWPHOSEMPP-OAHLLOKOSA-N |
c1ccc(cc1)C(C(=O)Nc2nccs2)N3C(=O)c4ccccc 4C3=O; c1ccc(cc1)[C@H](C(=O)Nc2nccs2)N3C (=O)c4ccccc4C3=O; O=C(Nc1sccn1)[C@H](N2C (=O)c3ccccc3C2=O)c4ccccc4; O=C(Nc1sccn1) [CH](N2C(=O)c3ccccc3C2=O)c4ccccc4; O=C(N c1nccs1)C(c1ccccc1)N1C(=O)c2ccccc2C1=O |
(2R)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide |
| 29051 | IXS CHEMBL379513 ZINC000024926684 |
1 | C34 H44 F N5 O5 S | InChI=1S/C34H44FN5O5S/c1- 22(2)20-37-32(41)24(4)36- 21-30(16-25-10-8-7-9-11-2 5)39-34(43)28-17-27(18-31 (19-28)40(5)46(6,44)45)33 (42)38-23(3)26-12-14-29(3 5)15-13-26/h7-15,17-19,22 -24,30,36H,16,20-21H2,1-6 H3,(H,37,41)(H,38,42)(H,3 9,43)/t23-,24+,30+/m1/s1; FZTXBRKPIRTQCY-QEGDFHJFSA-N |
CC(C)CNC(=O)C(C)NCC(Cc1ccccc1)NC(=O)c2cc (cc(c2)N(C)S(=O)(=O)C)C(=O)NC(C)c3ccc(cc 3)F; CC(C)CNC(=O)[CH](C)NC[CH](Cc1ccccc1 )NC(=O)c2cc(cc(c2)C(=O)N[CH](C)c3ccc(F)c c3)N(C)[S](C)(=O)=O; CC(C)CNC(=O)[C@H](C )NC[C@H](Cc1ccccc1)NC(=O)c2cc(cc(c2)N(C) S(=O)(=O)C)C(=O)N[C@H](C)c3ccc(cc3)F; O= S(=O)(N(c1cc(cc(c1)C(=O)NC(c2ccc(F)cc2)C )C(=O)NC(Cc3ccccc3)CNC(C(=O)NCC(C)C)C)C) C; CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1 )NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c3ccc(F) cc3)N(C)[S](C)(=O)=O |
N-[(1S)-1-benzyl-2-{[(1S)-2-(isobutylamino)-1-methyl-2-oxoethyl]amino}ethyl]-N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]isophthalamide |
| 29052 | IXT ZINC000068198217 |
4 | C22 H23 Br N4 O4 | InChI=1S/C22H23BrN4O4/c1- 4-31-21(16-6-8-17(9-7-16) 27-11-5-10-25-27)22(28)26 -24-14-15-12-18(29-2)20(2 3)19(13-15)30-3/h5-14,21H ,4H2,1-3H3,(H,26,28)/b24- 14+/t21-/m0/s1; BZLLDUWCQPWMTL-GQBLCDNYSA-N |
CCO[CH](C(=O)NN=Cc1cc(OC)c(Br)c(OC)c1)c2 ccc(cc2)n3cccn3; CCO[C@H](C(=O)N\N=C\c1c c(OC)c(Br)c(OC)c1)c2ccc(cc2)n3cccn3; CCO C(c1ccc(cc1)n2cccn2)C(=O)NN=Cc3cc(c(c(c3 )OC)Br)OC; CCO[C@@H](c1ccc(cc1)n2cccn2)C (=O)N/N=C/c3cc(c(c(c3)OC)Br)OC; COc1cc(c c(OC)c1Br)/C=N/NC(=O)C(OCC)c1ccc(cc1)n1c ccn1 |
(2S)-N'-[(E)-(4-bromo-3,5-dimethoxyphenyl)methylidene]-2-ethoxy-2-[4-(1H-pyrazol-1-yl)phenyl]acetohydrazide |
| 29053 | IXU | 2 | C21 H44 N8 O3 | InChI=1S/C21H44N8O3/c1-2- 18(30)28-17(11-5-7-13-23) 20(32)29-16(10-4-6-12-22) 19(31)26-14-8-3-9-15-27-2 1(24)25/h16-17H,2-15,22-2 3H2,1H3,(H,26,31)(H,28,30 )(H,29,32)(H4,24,25,27)/t 16-,17-/m0/s1; SINLQTCMIZAAEG-IRXDYDNUSA-N |
CCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCCCC CNC(=N)N; [H]/N=C(\N)/NCCCCCNC(=O)[C@H]( CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CC; CCC(=O )N[CH](CCCCN)C(=O)N[CH](CCCCN)C(=O)NCCCC CNC(N)=N; CCC(=O)N[C@@H](CCCCN)C(=O)N[C@ @H](CCCCN)C(=O)NCCCCCNC(N)=N |
(2~{S})-6-azanyl-~{N}-[(2~{S})-6-azanyl-1-(5-carbamimidamidopentylamino)-1-oxidanylidene-hexan-2-yl]-2-(propanoylamino)hexanamide |
| 29054 | IXV ZINC000263620305 |
1 | C27 H25 N3 O2 S | InChI=1S/C27H25N3O2S/c31- 24(16-17-28-22-14-8-3-9-1 5-22)30-27-25(23(19-33-27 )21-12-6-2-7-13-21)26(32) 29-18-20-10-4-1-5-11-20/h 1-15,19,28H,16-18H2,(H,29 ,32)(H,30,31); CDYLPAHZUJIEAN-UHFFFAOYSA-N |
c1ccc(cc1)CNC(=O)c2c(csc2NC(=O)CCNc3cccc c3)c4ccccc4; O=C(Nc2scc(c1ccccc1)c2C(=O) NCc3ccccc3)CCNc4ccccc4; O=C(CCNc1ccccc1) Nc2scc(c3ccccc3)c2C(=O)NCc4ccccc4 |
N-benzyl-4-phenyl-2-[(N-phenyl-beta-alanyl)amino]thiophene-3-carboxamide |
| 29055 | IXW ZINC000002581374 |
2 | C6 H10 O3 | InChI=1S/C6H10O3/c1-2-8-6 (7)3-5-4-9-5/h5H,2-4H2,1H 3/t5-/m0/s1; WHUSTVAXKRFVPD-YFKPBYRVSA-N |
CCOC(=O)C[C@H]1CO1; CCOC(=O)C[CH]1CO1; C COC(=O)CC1CO1; O=C(OCC)CC1OC1 |
ethyl (2S)-oxiran-2-ylacetate |
| 29056 | IXX CHEMBL11 DB00458 ZINC000000020245 |
5 | C19 H24 N2 | InChI=1S/C19H24N2/c1-20(2 )14-7-15-21-18-10-5-3-8-1 6(18)12-13-17-9-4-6-11-19 (17)21/h3-6,8-11H,7,12-15 H2,1-2H3; BCGWQEUPMDMJNV-UHFFFAOYSA-N |
CN(C)CCCN1c2ccccc2CCc3c1cccc3; c1cc3c(cc 1)CCc2c(cccc2)N3CCCN(C)C; CN(C)CCCN1c2cc ccc2CCc3ccccc13 |
3-(5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE; 5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-dibenz[b,f]azepine; 10,11-Dehydroimipramine; Depramine |
| 29057 | IXY ZINC000263621213 |
1 | C28 H30 N4 O2 S | InChI=1S/C28H30N4O2S/c33- 25(18-29-15-14-20-17-30-2 3-12-6-4-10-21(20)23)32-2 8-26(22-11-5-7-13-24(22)3 5-28)27(34)31-16-19-8-2-1 -3-9-19/h1-4,6,8-10,12,17 ,29-30H,5,7,11,13-16,18H2 ,(H,31,34)(H,32,33); XGJXJNNCXIECFE-UHFFFAOYSA-N |
c1ccc(cc1)CNC(=O)c2c3c(sc2NC(=O)CNCCc4c[ nH]c5c4cccc5)CCCC3; O=C(c1c4c(sc1NC(=O)C NCCc3c2ccccc2nc3)CCCC4)NCc5ccccc5; O=C(C NCCc1c[nH]c2ccccc12)Nc3sc4CCCCc4c3C(=O)N Cc5ccccc5 |
N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide |
| 29058 | IXZ ZINC000263620402 |
1 | C27 H25 N3 O2 S | InChI=1S/C27H25N3O2S/c31- 24(18-28-16-20-10-4-1-5-1 1-20)30-27-25(23(19-33-27 )22-14-8-3-9-15-22)26(32) 29-17-21-12-6-2-7-13-21/h 1-15,19,28H,16-18H2,(H,29 ,32)(H,30,31); FATCVHYQVCDDIO-UHFFFAOYSA-N |
O=C(CNCc1ccccc1)Nc2scc(c3ccccc3)c2C(=O)N Cc4ccccc4; O=C(Nc2scc(c1ccccc1)c2C(=O)NC c3ccccc3)CNCc4ccccc4; c1ccc(cc1)CNCC(=O) Nc2c(c(cs2)c3ccccc3)C(=O)NCc4ccccc4 |
N-benzyl-2-[(N-benzylglycyl)amino]-4-phenylthiophene-3-carboxamide |
| 29059 | IY0 | 2 | C9 H10 N3 O8 P | InChI=1S/C9H10N3O8P/c10-5 -1-2-12(9(15)11-5)8-7(14) 6(13)4(20-8)3-19-21(16,17 )18/h1-2,13-14H,3H2,(H2,1 0,11,15)(H2,16,17,18); KCVPKYRTVHKUFJ-UHFFFAOYSA-N |
NC1=NC(=O)N(C=C1)c2oc(CO[P](O)(O)=O)c(O) c2O; C1=CN(C(=O)N=C1N)c2c(c(c(o2)COP(=O) (O)O)O)O |
[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)furan-2-yl]methyl dihydrogen phosphate |
| 29060 | IY1 CHEMBL4225010 ZINC000000210161 |
2 | C19 H12 N4 O3 | InChI=1S/C19H12N4O3/c1-21 -16-5-3-2-4-15(16)18-17(2 1)10-12(11-20)19(24)22(18 )13-6-8-14(9-7-13)23(25)2 6/h2-10H,1H3; TZEXGCXFOXXFKH-UHFFFAOYSA-N |
Cn1c2ccccc2c3c1C=C(C(=O)N3c4ccc(cc4)[N+] (=O)[O-])C#N; Cn1c2ccccc2c3N(C(=O)C(=Cc1 3)C#N)c4ccc(cc4)[N+]([O-])=O; N#CC=2C(=O )N(c1ccc(cc1)[N+](=O)[O-])c3c(C=2)n(C)c4 c3cccc4 |
5-methyl-1-(4-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrido[3,2-b]indole-3-carbonitrile; Indopy-1 |
| 29061 | IY2 | 1 | C21 H19 F N6 O2 | InChI=1S/C21H19FN6O2/c1-2 6(2)21(30)16-11-23-27(3)1 9(16)20(29)24-15-8-9-28-1 2-17(25-18(28)10-15)13-4- 6-14(22)7-5-13/h4-12H,1-3 H3,(H,24,29); LHXOSEAEZIFPPS-UHFFFAOYSA-N |
Cn1c(c(cn1)C(=O)N(C)C)C(=O)Nc2ccn3cc(nc3 c2)c4ccc(cc4)F; CN(C)C(=O)c1cnn(C)c1C(=O )Nc2ccn3cc(nc3c2)c4ccc(F)cc4; O=C(c1cnn( C)c1C(=O)Nc1cc2nc(cn2cc1)c1ccc(F)cc1)N(C )C |
N~5~-[(4R)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]-N~4~,N~4~,1-trimethyl-1H-pyrazole-4,5-dicarboxamide |
| 29062 | IY3 | 2 | C28 H50 N10 O4 | InChI=1S/C28H50N10O4/c29- 13-4-1-11-22(26(41)35-15- 6-3-10-21(25(32)40)38-28( 33)34)37-27(42)23(12-2-5- 14-30)36-24(39)17-19-8-7- 9-20(16-19)18-31/h7-9,16, 21-23H,1-6,10-15,17-18,29 -31H2,(H2,32,40)(H,35,41) (H,36,39)(H,37,42)(H4,33, 34,38)/t21-,22+,23+/m1/s1; ZUXRIDXDRJUBMD-VJBWXMMDSA-N |
NCCCC[CH](NC(=O)Cc1cccc(CN)c1)C(=O)N[CH] (CCCCN)C(=O)NCCCC[CH](NC(N)=N)C(N)=O; c1 cc(cc(c1)CN)CC(=O)NC(CCCCN)C(=O)NC(CCCCN )C(=O)NCCCCC(C(=O)N)NC(=N)N; NCCCC[C@H]( NC(=O)Cc1cccc(CN)c1)C(=O)N[C@@H](CCCCN)C (=O)NCCCC[C@@H](NC(N)=N)C(N)=O; [H]/N=C( \N)/N[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[ C@H](CCCCN)NC(=O)Cc1cccc(c1)CN)C(=O)N |
(2~{S})-2-[2-[3-(aminomethyl)phenyl]ethanoylamino]-6-azanyl-~{N}-[(2~{S})-6-azanyl-1-[[(5~{R})-6-azanyl-5-carbamimidamido-6-oxidanylidene-hexyl]amino]-1-oxidanylidene-hexan-2-yl]hexanamide |
| 29063 | IY4 | 2 | C16 H16 N4 O4 S | InChI=1S/C16H16N4O4S/c1-9 (13(21)19-10(2)16(23)24-3 )18-14(22)12-8-25-15(20-1 2)11-5-4-6-17-7-11/h4-8,1 0H,1H2,2-3H3,(H,18,22)(H, 19,21)/t10-/m1/s1; RVPKOYWAKLWTTB-SNVBAGLBSA-N |
COC(=O)[CH](C)NC(=O)C(=C)NC(=O)c1csc(n1) c2cccnc2; O=C(OC)C(C)NC(=O)C(=C)NC(=O)c1 csc(n1)c1cnccc1; C[C@H](C(=O)OC)NC(=O)C( =C)NC(=O)c1csc(n1)c2cccnc2; COC(=O)[C@@H ](C)NC(=O)C(=C)NC(=O)c1csc(n1)c2cccnc2; CC(C(=O)OC)NC(=O)C(=C)NC(=O)c1csc(n1)c2c ccnc2 |
methyl N-(2-{[(2M)-2-(pyridin-3-yl)-1,3-thiazole-4-carbonyl]amino}prop-2-enoyl)-D-alaninate |
| 29064 | IY5 CHEMBL151382 ZINC000027563769 |
2 | C15 H9 F3 N2 O2 | InChI=1S/C15H9F3N2O2/c16- 15(17,18)9-6-4-8(5-7-9)13 -19-12-10(14(22)20-13)2-1 -3-11(12)21/h1-7,21H,(H,1 9,20,22); ZZCRCAHSCCNAPB-UHFFFAOYSA-N |
c1cc2c(c(c1)O)N=C(NC2=O)c3ccc(cc3)C(F)(F )F; Oc1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F) (F)F |
8-HYDROXY-2-[4-(TRIFLUOROMETHYL)PHENYL]-3,4-DIHYDROQUINAZOLIN-4-ONE |
| 29065 | IY6 CHEMBL6043045 |
4 | C18 H22 F3 N7 | InChI=1S/C18H22F3N7/c1-11 -12(2)28-16(22-11)10-13(1 8(19,20)21)14(24-28)6-7-1 5-23-17(25-26(15)3)27-8-4 -5-9-27/h10H,4-9H2,1-3H3; IFBCUVHYMWKUTJ-UHFFFAOYSA-N |
Cc1c(n2c(n1)cc(c(n2)CCc3nc(nn3C)N4CCCC4) C(F)(F)F)C; Cn1nc(nc1CCc2nn3c(C)c(C)nc3c c2C(F)(F)F)N4CCCC4; Cn1nc(nc1CCc1nn2c(C) c(C)nc2cc1C(F)(F)F)N1CCCC1 |
(4S)-2,3-dimethyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-7-(trifluoromethyl)imidazo[1,2-b]pyridazine |
| 29066 | IY7 ZINC000095920902 |
3 | C27 H32 N2 O7 | InChI=1S/C27H32N2O7/c28-1 2-4-3-7-23(30)29-21-14-16 -5-1-2-6-19(16)20(21)13-1 7-8-10-22-26(25(17)27(33) 34)35-15-18(36-22)9-11-24 (31)32/h1-2,5-6,8,10,18,2 0-21H,3-4,7,9,11-15,28H2, (H,29,30)(H,31,32)(H,33,3 4)/t18-,20+,21-/m0/s1; XXPDTTOFZJRAQQ-TYPHKJRUSA-N |
c1ccc2c(c1)C[C@@H]([C@@H]2Cc3ccc4c(c3C(= O)O)OC[C@@H](O4)CCC(=O)O)NC(=O)CCCCN; NC CCCC(=O)N[CH]1Cc2ccccc2[CH]1Cc3ccc4O[CH] (CCC(O)=O)COc4c3C(O)=O; NCCCCC(=O)N[C@H] 1Cc2ccccc2[C@H]1Cc3ccc4O[C@@H](CCC(O)=O) COc4c3C(O)=O; c1ccc2c(c1)CC(C2Cc3ccc4c(c 3C(=O)O)OCC(O4)CCC(=O)O)NC(=O)CCCCN; O=C (O)c2c(ccc1OC(COc12)CCC(=O)O)CC4c3ccccc3 CC4NC(=O)CCCCN |
(2s)-6-[[(1r,2s)-2-(5-azanylpentanoylamino)-2,3-dihydro-1h-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
| 29067 | IY8 | 2 | C19 H35 O6 P | InChI=1S/C19H35O6P/c1-5-6 -7-8-9-10-11-12-13-17(14- 15-26(22,23)25-4)18(16(2) 20)19(21)24-3/h5-6,17-18H ,7-15H2,1-4H3,(H,22,23)/b 6-5+/t17-,18+/m1/s1; KFPPYXMTKZSOKI-VGRIIWOTSA-N |
C/C=C/CCCCCCC[C@H](CCP(=O)(O)OC)[C@H](C( =O)C)C(=O)OC; COC(=O)[C@H]([C@H](CCCCCCC /C=C/C)CC[P](O)(=O)OC)C(C)=O; CC=CCCCCCC CC(CCP(=O)(O)OC)C(C(=O)C)C(=O)OC; COC(=O )[CH]([CH](CCCCCCCC=CC)CC[P](O)(=O)OC)C( C)=O |
methoxy-[(~{E},3~{R})-3-[(2~{R})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]tridec-11-enyl]phosphinous acid |
| 29068 | IY9 | 2 | C9 H10 N3 O7 P | InChI=1S/C9H10N3O7P/c10-7 -1-2-12(9(14)11-7)8-3-5(1 3)6(19-8)4-18-20(15,16)17 /h1-3,13H,4H2,(H2,10,11,1 4)(H2,15,16,17); ZPERLPSVNPNRDZ-UHFFFAOYSA-N |
NC1=NC(=O)N(C=C1)c2oc(CO[P](O)(O)=O)c(O) c2; c1c(c(oc1N2C=CC(=NC2=O)N)COP(=O)(O)O )O |
[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-furan-2-yl]methyl dihydrogen phosphate |
| 29069 | IYA | 4 | C23 H20 F N3 O3 S | InChI=1S/C23H20FN3O3S/c1- 15(28)27-18-4-2-5-19(12-1 8)29-10-3-11-30-22-21-20( 13-31-23(21)26-14-25-22)1 6-6-8-17(24)9-7-16/h2,4-9 ,12-14H,3,10-11H2,1H3,(H, 27,28); XDPJVACQLSQIPI-UHFFFAOYSA-N |
CC(=O)Nc1cccc(c1)OCCCOc2c3c(csc3ncn2)c4c cc(cc4)F; CC(=O)Nc1cccc(OCCCOc2ncnc3scc( c4ccc(F)cc4)c23)c1; CC(=O)Nc1cccc(c1)OCC COc1ncnc2scc(c12)c1ccc(F)cc1 |
N-[3-(3-{[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy}propoxy)phenyl]acetamide |
| 29070 | IYB | 2 | C11 H25 O4 P | InChI=1S/C11H25O4P/c1-2-3 -4-5-6-7-8-9-10-11-15-16( 12,13)14/h2-11H2,1H3,(H2, 12,13,14); VAIOGRPEROWKJX-UHFFFAOYSA-N |
CCCCCCCCCCCOP(=O)(O)O; CCCCCCCCCCCO[P](O )(O)=O |
undecyl dihydrogen phosphate |
| 29071 | IYC CHEMBL5095061 DB18918 |
3 | C20 H20 F N7 O2 | InChI=1S/C20H20FN7O2/c1-3 -27-10-13-12(8-22)14(21)4 -5-15(13)30-11(2)9-24-20( 29)17-18(23)26-28-7-6-16( 27)25-19(17)28/h4-7,11H,3 ,9-10H2,1-2H3,(H2,23,26)( H,24,29)/t11-/m0/s1; UUDPUQDMSHQSKH-NSHDSACASA-N |
CCN1Cc2c(ccc(c2C#N)F)OC(CNC(=O)c3c(nn4c3 nc1cc4)N)C; CCN1Cc2c(ccc(c2C#N)F)O[C@H]( CNC(=O)c3c(nn4c3nc1cc4)N)C; CCN1Cc2c(O[C @@H](C)CNC(=O)c3c(N)nn4ccc1nc34)ccc(F)c2 C#N; CCN1Cc2c(O[CH](C)CNC(=O)c3c(N)nn4cc c1nc34)ccc(F)c2C#N |
Elzovantinib; (11S)-16-amino-2-ethyl-6-fluoro-11-methyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-5-carbonitrile; TPX-0022 |
| 29072 | IYD | 4 | C23 H24 N6 O3 | InChI=1S/C23H24N6O3/c1-27 (11-12-32-3)23(31)18-14-2 4-28(2)21(18)22(30)25-17- 9-10-29-15-19(26-20(29)13 -17)16-7-5-4-6-8-16/h4-10 ,13-15H,11-12H2,1-3H3,(H, 25,30); OOXXGQHVVGMCGR-UHFFFAOYSA-N |
Cn1c(c(cn1)C(=O)N(C)CCOC)C(=O)Nc2ccn3cc( nc3c2)c4ccccc4; COCCN(C)C(=O)c1cnn(C)c1C (=O)Nc2ccn3cc(nc3c2)c4ccccc4; O=C(c1cnn( C)c1C(=O)Nc1cc2nc(cn2cc1)c1ccccc1)N(C)CC OC |
N~4~-(2-methoxyethyl)-N~4~,1-dimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide |
| 29073 | IYE | 3 | C34 H40 F3 N4 O8 S | InChI=1S/C34H39F3N4O8S/c1 -40(2)23-8-11-26-29(20-23 )49-30-21-24(41(3)4)9-12- 27(30)31(26)28-19-22(7-10 -25(28)33(43)44)32(42)38- 14-16-48-18-17-47-15-6-5- 13-39-50(45,46)34(35,36)3 7/h7-12,19-21,39H,5-6,13- 18H2,1-4H3,(H-,38,42,43,4 4)/p+1; CKSQAQHVRBNIHM-UHFFFAOYSA-O |
CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O )=O)C(=O)NCCOCCOCCCCN[S](=O)(=O)C(F)(F)F )=[N+](C)C)c1; CN(C)c1ccc2c(c1)OC3=CC(=[ N+](C)C)C=CC3=C2c4cc(ccc4C(=O)O)C(=O)NCC OCCOCCCCNS(=O)(=O)C(F)(F)F |
[9-[2-carboxy-5-[2-[2-[4-(trifluoromethylsulfonylamino)butoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium |
| 29074 | IYF CHEMBL4522365 |
2 | C20 H22 Cl N5 O | InChI=1S/C20H22ClN5O/c1-2 -14-9-17(27)10-18-15(11-2 4-19(14)18)12-25-26-20(22 )23-8-7-13-3-5-16(21)6-4- 13/h3-6,9-12,24,27H,2,7-8 H2,1H3,(H3,22,23,26)/b25- 12+; NQWXHRRWWPCDAJ-BRJLIKDPSA-N |
CCc1cc(O)cc2c(c[nH]c12)/C=N/NC(=N)NCCc3c cc(Cl)cc3; CCc1cc(cc2c1[nH]cc2C=NNC(=N)N CCc3ccc(cc3)Cl)O; CCc1cc(O)cc2c(c[nH]c12 )C=NNC(=N)NCCc3ccc(Cl)cc3; [H]/N=C(\NCCc 1ccc(cc1)Cl)/NN=Cc2c[nH]c3c2cc(cc3CC)O |
1-[2-(4-chlorophenyl)ethyl]-3-[(7-ethyl-5-oxidanyl-1H-indol-3-yl)methylideneamino]guanidine |
| 29075 | IYG DB02598 ZINC000014880426 |
2 | C13 H14 I2 N2 O5 | InChI=1S/C13H14I2N2O5/c1- 6(18)17-10(13(22)16-5-11( 19)20)4-7-2-8(14)12(21)9( 15)3-7/h2-3,10,21H,4-5H2, 1H3,(H,16,22)(H,17,18)(H, 19,20)/t10-/m0/s1; SXRYVFRVDCDPKH-JTQLQIEISA-N |
CC(=O)NC(Cc1cc(c(c(c1)I)O)I)C(=O)NCC(=O) O; CC(=O)N[CH](Cc1cc(I)c(O)c(I)c1)C(=O)N CC(O)=O; CC(=O)N[C@@H](Cc1cc(c(c(c1)I)O) I)C(=O)NCC(=O)O; CC(=O)N[C@@H](Cc1cc(I)c (O)c(I)c1)C(=O)NCC(O)=O; Ic1cc(cc(I)c1O) CC(C(=O)NCC(=O)O)NC(=O)C |
N-ALPHA-ACETYL-3,5-DIIODOTYROSYLGLYCINE |
| 29076 | IYH | 4 | C12 H11 N5 O2 | InChI=1S/C12H11N5O2/c18-1 2(19)10-11(16-8-3-13-6-14 -4-8)15-5-9(17-10)7-1-2-7 /h3-7H,1-2H2,(H,15,16)(H, 18,19); XPMIAHQITIWANE-UHFFFAOYSA-N |
O=C(O)c1nc(cnc1Nc1cncnc1)C1CC1; OC(=O)c1 nc(cnc1Nc2cncnc2)C3CC3; c1c(cncn1)Nc2c(n c(cn2)C3CC3)C(=O)O |
6-cyclopropyl-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxylic acid |
| 29077 | IYI | 3 | C35 H42 F3 N4 O8 S | InChI=1S/C35H41F3N4O8S/c1 -41(2)24-9-12-27-30(21-24 )50-31-22-25(42(3)4)10-13 -28(31)32(27)29-20-23(8-1 1-26(29)34(44)45)33(43)39 -15-17-49-19-18-48-16-7-5 -6-14-40-51(46,47)35(36,3 7)38/h8-13,20-22,40H,5-7, 14-19H2,1-4H3,(H-,39,43,4 4,45)/p+1; QNUHBXCAJKIQSP-UHFFFAOYSA-O |
CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C 2c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCCNS(=O) (=O)C(F)(F)F; CN(C)c1ccc2c(OC3=CC(C=CC3= C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCCN[S]( =O)(=O)C(F)(F)F)=[N+](C)C)c1 |
[9-[2-carboxy-5-[2-[2-[5-(trifluoromethylsulfonylamino)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium |
| 29078 | IYJ CHEMBL741 DB00555 ZINC000000013156 |
3 | C9 H7 Cl2 N5 | InChI=1S/C9H7Cl2N5/c10-5- 3-1-2-4(6(5)11)7-8(12)14- 9(13)16-15-7/h1-3H,(H4,12 ,13,14,16); PYZRQGJRPPTADH-UHFFFAOYSA-N |
c1cc(c(c(c1)Cl)Cl)c2c(nc(nn2)N)N; Clc1cc cc(c1Cl)c1nnc(N)nc1N; Nc1nnc(c(N)n1)c2cc cc(Cl)c2Cl |
(6M)-6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine |
| 29079 | IYK | 4 | C19 H15 Cl N4 O | InChI=1S/C19H15ClN4O/c1-2 4-11-16(13-7-3-2-4-8-13)2 1-17(24)12-25-19-18(20)22 -14-9-5-6-10-15(14)23-19/ h2-11H,12H2,1H3; HUEYKHXLAUPAGR-UHFFFAOYSA-N |
Cn1cc(nc1COc2nc3ccccc3nc2Cl)c4ccccc4; Cn 1cc(nc1COc1nc2ccccc2nc1Cl)c1ccccc1; Cn1c c(nc1COc2c(nc3ccccc3n2)Cl)c4ccccc4 |
2-chloro-3-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]quinoxaline |
| 29080 | IYL | 1 | C34 H42 N3 O7 | InChI=1S/C34H41N3O7/c1-36 (2)24-9-12-27-30(21-24)44 -31-22-25(37(3)4)10-13-28 (31)32(27)29-20-23(8-11-2 6(29)34(40)41)33(39)35-14 -17-43-19-18-42-16-7-5-6- 15-38/h8-13,20-22,38H,5-7 ,14-19H2,1-4H3,(H-,35,39, 40,41)/p+1; JWWZUBNFGVWRTE-UHFFFAOYSA-O |
CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O )=O)C(=O)NCCOCCOCCCCCO)=[N+](C)C)c1; CN( C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4 cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCCO |
[9-[2-carboxy-5-[2-[2-(5-oxidanylpentoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium |
| 29081 | IYM | 1 | C28 H35 N3 O5 | InChI=1S/C28H35N3O5/c1-4- 36-27-17-23-19(15-26(27)3 4-3)9-10-31(28(32)30-11-1 3-35-14-12-30)25(23)8-5-2 0-18-29-24-7-6-21(33-2)16 -22(20)24/h6-7,15-18,25,2 9H,4-5,8-14H2,1-3H3/t25-/ m0/s1; LDKWYCXARVLWDX-VWLOTQADSA-N |
CCOc1cc2c(cc1OC)CCN([C@H]2CCc3c[nH]c4c3c c(cc4)OC)C(=O)N5CCOCC5; CCOc1cc2[CH](CCc 3c[nH]c4ccc(OC)cc34)N(CCc2cc1OC)C(=O)N5C COCC5; CCOc1cc2[C@H](CCc3c[nH]c4ccc(OC)c c34)N(CCc2cc1OC)C(=O)N5CCOCC5; CCOc1cc2c (cc1OC)CCN(C2CCc3c[nH]c4c3cc(cc4)OC)C(=O )N5CCOCC5 |
[(1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-yl-methanone |
| 29082 | IYN | 4 | C20 H22 N4 | InChI=1S/C20H22N4/c1-15-1 7(23-19-7-3-2-6-18(19)22- 15)10-9-16-11-13-24(14-16 )20-8-4-5-12-21-20/h2-8,1 2,16H,9-11,13-14H2,1H3; KEKGJMMCJBCGDQ-UHFFFAOYSA-N |
Cc1nc2ccccc2nc1CC[C@H]3CCN(C3)c4ccccn4; Cc1nc2ccccc2nc1CCC1CCN(C1)c1ncccc1; Cc1c (nc2ccccc2n1)CCC3CCN(C3)c4ccccn4; Cc1c(n c2ccccc2n1)CC[C@H]3CCN(C3)c4ccccn4; Cc1n c2ccccc2nc1CC[CH]3CCN(C3)c4ccccn4 |
2-methyl-3-{2-[(3S)-1-(pyridin-2-yl)pyrrolidin-3-yl]ethyl}quinoxaline |
| 29083 | IYO | 3 | C35 H45 N4 O8 S | InChI=1S/C35H44N4O8S/c1-3 8(2)25-10-13-28-31(22-25) 47-32-23-26(39(3)4)11-14- 29(32)33(28)30-21-24(9-12 -27(30)35(41)42)34(40)36- 16-18-46-20-19-45-17-8-6- 7-15-37-48(5,43)44/h9-14, 21-23,37H,6-8,15-20H2,1-5 H3,(H-,36,40,41,42)/p+1; AKUULRQTVFOLNZ-UHFFFAOYSA-O |
CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O )=O)C(=O)NCCOCCOCCCCCN[S](C)(=O)=O)=[N+] (C)C)c1; CN(C)c1ccc2c(c1)OC3=CC(=[N+](C) C)C=CC3=C2c4cc(ccc4C(=O)O)C(=O)NCCOCCOCC CCCNS(=O)(=O)C |
[9-[2-carboxy-5-[2-[2-[5-(methylsulfonylamino)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium |
| 29084 | IYP | 4 | C6 H11 N2 O6 P | InChI=1S/C6H11N2O6P/c9-5( 2-14-15(11,12)13)6(10)4-1 -7-3-8-4/h1,3,5-6,9-10H,2 H2,(H,7,8)(H2,11,12,13)/t 5-,6+/m1/s1; HFYBTHCYPKEDQQ-RITPCOANSA-N |
c1c([nH]cn1)C(C(COP(=O)(O)O)O)O; O[C@H]( CO[P](O)(O)=O)[C@@H](O)c1[nH]cnc1; c1c([ nH]cn1)[C@@H]([C@@H](COP(=O)(O)O)O)O; O[ CH](CO[P](O)(O)=O)[CH](O)c1[nH]cnc1; O=P (O)(O)OCC(O)C(O)c1cncn1 |
(2R,3S)-2,3-dihydroxy-3-(1H-imidazol-5-yl)propyl dihydrogen phosphate |
| 29085 | IYQ CHEMBL5562754 |
2 | C14 H13 Cl N6 O | InChI=1S/C14H13ClN6O/c1-1 7-12-10-13(20-14(15)19-12 )21(7-18-10)6-8-3-2-4-9(5 -8)11(16)22/h2-5,7H,6H2,1 H3,(H2,16,22)(H,17,19,20); DMZNZMOMVYHSJJ-UHFFFAOYSA-N |
CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)C(=O)N ; CNc1nc(Cl)nc2n(Cc3cccc(c3)C(N)=O)cnc12 |
3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzamide |
| 29086 | IYR CHEMBL479789 DB01758 ZINC000000001575 |
34 | C9 H10 I N O3 | InChI=1S/C9H10INO3/c10-6- 3-5(1-2-8(6)12)4-7(11)9(1 3)14/h1-3,7,12H,4,11H2,(H ,13,14)/t7-/m0/s1; UQTZMGFTRHFAAM-ZETCQYMHSA-N |
c1cc(c(cc1CC(C(=O)O)N)I)O; c1cc(c(cc1C[C @@H](C(=O)O)N)I)O; N[C@@H](Cc1ccc(O)c(I) c1)C(O)=O; N[CH](Cc1ccc(O)c(I)c1)C(O)=O; Ic1cc(ccc1O)CC(C(=O)O)N |
3-IODO-TYROSINE |
| 29087 | IYS CHEMBL2180424 ZINC000001212075 |
4 | C25 H19 N3 O4 | InChI=1S/C25H19N3O4/c1-32 -17-12-10-16(11-13-17)28- 22(26-21-9-5-4-8-20(21)25 (28)31)14-15-27-23(29)18- 6-2-3-7-19(18)24(27)30/h2 -13H,14-15H2,1H3; ZIRMIZXHXVTMLL-UHFFFAOYSA-N |
COc1ccc(cc1)N2C(=Nc3ccccc3C2=O)CCN4C(=O) c5ccccc5C4=O; COc1ccc(cc1)N2C(=O)c3ccccc 3N=C2CCN4C(=O)c5ccccc5C4=O; COc1ccc(cc1) N1C(=O)c2ccccc2N=C1CCN1C(=O)c2ccccc2C1=O |
2-{2-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}-1H-isoindole-1,3(2H)-dione |
| 29088 | IYT DB04150 ZINC000038377676 |
3 | C15 H18 I2 N2 O6 | InChI=1S/C15H18I2N2O6/c1- 6(20)12(15(24)25)19-14(23 )11(18-7(2)21)5-8-3-9(16) 13(22)10(17)4-8/h3-4,6,11 -12,20,22H,5H2,1-2H3,(H,1 8,21)(H,19,23)(H,24,25)/t 6-,11+,12-/m1/s1; TWMKRGDZEJLDDH-LKXWSVAYSA-N |
CC(C(C(=O)O)NC(=O)C(Cc1cc(c(c(c1)I)O)I)N C(=O)C)O; C[CH](O)[CH](NC(=O)[CH](Cc1cc( I)c(O)c(I)c1)NC(C)=O)C(O)=O; C[C@H]([C@H ](C(=O)O)NC(=O)[C@H](Cc1cc(c(c(c1)I)O)I) NC(=O)C)O; C[C@@H](O)[C@@H](NC(=O)[C@H]( Cc1cc(I)c(O)c(I)c1)NC(C)=O)C(O)=O; Ic1cc (cc(I)c1O)CC(C(=O)NC(C(=O)O)C(O)C)NC(=O) C |
N-ALPHA-ACETYL-3,5-DIIODOTYROSYL-D-THREONINE; THREONINE DERIVATIVE |
| 29089 | IYU | 2 | C34 H43 N4 O8 S | InChI=1S/C34H42N4O8S/c1-3 7(2)24-9-12-27-30(21-24)4 6-31-22-25(38(3)4)10-13-2 8(31)32(27)29-20-23(8-11- 26(29)34(40)41)33(39)35-1 5-17-45-19-18-44-16-7-6-1 4-36-47(5,42)43/h8-13,20- 22,36H,6-7,14-19H2,1-5H3, (H-,35,39,40,41)/p+1; DSUCSFUEKBFNJW-UHFFFAOYSA-O |
CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C 2c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCNS(=O)( =O)C; CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(c cc4C(O)=O)C(=O)NCCOCCOCCCCN[S](C)(=O)=O) =[N+](C)C)c1 |
[9-[2-carboxy-5-[2-[2-[4-(methylsulfonylamino)butoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium |
| 29090 | IYV ZINC000077303448 |
1 | C9 H19 N O5 S | InChI=1S/C9H19NO5S/c1-3(1 1)4(10)8-6(13)5(12)7(14)9 (15-8)16-2/h3-9,11-14H,10 H2,1-2H3/t3-,4-,5+,6-,7-, 8-,9-/m1/s1; AEEIMWYSDWZKAT-HJTGYUAHSA-N |
CC(C(C1C(C(C(C(O1)SC)O)O)O)N)O; C[C@H]([ C@H]([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1 )SC)O)O)O)N)O; CS[CH]1O[CH]([CH](N)[CH]( C)O)[CH](O)[CH](O)[CH]1O; CS[C@H]1O[C@H] ([C@H](N)[C@@H](C)O)[C@H](O)[C@H](O)[C@H ]1O |
(2R,3R,4S,5R,6R)-2-[(1R,2R)-1-azanyl-2-oxidanyl-propyl]-6-methylsulfanyl-oxane-3,4,5-triol |
| 29091 | IYW | 4 | C20 H16 N4 O | InChI=1S/C20H16N4O/c25-19 -12-14-23(15-16-7-3-1-4-8 -16)22-20(19)18-11-13-21- 24(18)17-9-5-2-6-10-17/h1 -14H,15H2; ZSHVSOBTUIHUTA-UHFFFAOYSA-N |
O=C1C=CN(Cc2ccccc2)N=C1c1ccnn1c1ccccc1; c1ccc(cc1)CN2C=CC(=O)C(=N2)c3ccnn3c4cccc c4; O=C1C=CN(Cc2ccccc2)N=C1c3ccnn3c4cccc c4 |
1-benzyl-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one |
| 29092 | IYX ZINC000058639142 |
4 | C17 H18 N2 O2 S | InChI=1S/C17H18N2O2S/c1-2 0-13-5-3-11(8-14(13)21-2) 10-4-6-15-12(7-10)9-16(22 -15)17(18)19/h3-9,17H,18- 19H2,1-2H3; XZOIHOQTJVDJCE-UHFFFAOYSA-N |
COc1ccc(cc1OC)c2ccc3sc(cc3c2)C(N)N; COc1 ccc(cc1OC)c2ccc3c(c2)cc(s3)C(N)N |
1-[5-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]methanediamine |
| 29093 | IYY CHEMBL590540 DB00138 ZINC000001532673 |
3 | C6 H12 N2 O4 S2 | InChI=1S/C6H12N2O4S2/c7-3 (5(9)10)1-13-14-2-4(8)6(1 1)12/h3-4H,1-2,7-8H2,(H,9 ,10)(H,11,12)/t3-,4-/m0/s 1; LEVWYRKDKASIDU-IMJSIDKUSA-N |
C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N; N[ CH](CSSC[CH](N)C(O)=O)C(O)=O; C(C(C(=O)O )N)SSCC(C(=O)O)N; N[C@@H](CSSC[C@H](N)C( O)=O)C(O)=O |
L-cystine; (2R)-2-azanyl-3-[[(2R)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]disulfanyl]propanoic acid |
| 29094 | IYZ CHEMBL200528 DB04715 ZINC000012504477 |
3 | C18 H18 N4 O | InChI=1S/C18H18N4O/c1-12( 23)14-3-2-4-15(9-14)16-11 -20-18-8-7-17(21-22(16)18 )19-10-13-5-6-13/h2-4,7-9 ,11,13H,5-6,10H2,1H3,(H,1 9,21); IVUBNTNWKIPCPS-UHFFFAOYSA-N |
CC(=O)c1cccc(c1)c2cnc3ccc(NCC4CC4)nn23; CC(=O)c1cccc(c1)c2cnc3n2nc(cc3)NCC4CC4; O=C(c4cccc(c1cnc2ccc(nn12)NCC3CC3)c4)C |
1-(3-{6-[(CYCLOPROPYLMETHYL)AMINO]IMIDAZO[1,2-B]PYRIDAZIN-3-YL}PHENYL)ETHANONE; IMIDAZOPYRIDAZIN 1 |
| 29095 | IZ1 ZINC000028977758 |
1 | C27 H23 F3 N4 O5 S2 | InChI=1S/C27H23F3N4O5S2/c 28-27(29,30)20-7-4-8-21(1 4-20)40(36,37)33-22(26-31 -16-23(32-26)18-5-2-1-3-6 -18)13-17-9-11-19(12-10-1 7)24-15-25(35)34-41(24,38 )39/h1-12,14,16,22,24,33H ,13,15H2,(H,31,32)(H,34,3 5)/t22-,24-/m0/s1; WAMRMRXFJBBXMX-UPVQGACJSA-N |
c1ccc(cc1)c2c[nH]c(n2)[C@H](Cc3ccc(cc3)[ C@@H]4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c 5)C(F)(F)F; FC(F)(F)c1cccc(c1)[S](=O)(=O )N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)N[S]3(= O)=O)c4[nH]cc(n4)c5ccccc5; FC(F)(F)c1ccc c(c1)[S](=O)(=O)N[CH](Cc2ccc(cc2)[CH]3CC (=O)N[S]3(=O)=O)c4[nH]cc(n4)c5ccccc5; O= C5NS(=O)(=O)C(c1ccc(cc1)CC(c3nc(c2ccccc2 )cn3)NS(=O)(=O)c4cccc(c4)C(F)(F)F)C5; c1 ccc(cc1)c2c[nH]c(n2)C(Cc3ccc(cc3)C4CC(=O )NS4(=O)=O)NS(=O)(=O)c5cccc(c5)C(F)(F)F |
N-[(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-(4-phenyl-1H-imidazol-2-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide |
| 29096 | IZ2 ZINC000028977785 |
1 | C28 H25 F3 N4 O5 S2 | InChI=1S/C28H25F3N4O5S2/c 29-28(30,31)21-7-4-8-23(1 5-21)41(37,38)34-24(27-32 -17-22(33-27)13-18-5-2-1- 3-6-18)14-19-9-11-20(12-1 0-19)25-16-26(36)35-42(25 ,39)40/h1-12,15,17,24-25, 34H,13-14,16H2,(H,32,33)( H,35,36)/t24-,25-/m0/s1; UMIIBUJRMKQTQV-DQEYMECFSA-N |
c1ccc(cc1)Cc2c[nH]c(n2)C(Cc3ccc(cc3)C4CC (=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)C(F)(F )F; O=C5NS(=O)(=O)C(c1ccc(cc1)CC(c2nc(cn 2)Cc3ccccc3)NS(=O)(=O)c4cccc(c4)C(F)(F)F )C5; FC(F)(F)c1cccc(c1)[S](=O)(=O)N[CH]( Cc2ccc(cc2)[CH]3CC(=O)N[S]3(=O)=O)c4[nH] cc(Cc5ccccc5)n4; c1ccc(cc1)Cc2c[nH]c(n2) [C@H](Cc3ccc(cc3)[C@@H]4CC(=O)NS4(=O)=O) NS(=O)(=O)c5cccc(c5)C(F)(F)F; FC(F)(F)c1 cccc(c1)[S](=O)(=O)N[C@@H](Cc2ccc(cc2)[C @@H]3CC(=O)N[S]3(=O)=O)c4[nH]cc(Cc5ccccc 5)n4 |
N-[(1S)-1-(4-benzyl-1H-imidazol-2-yl)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}ethyl]-3-(trifluoromethyl)benzenesulfonamide |
| 29097 | IZ3 ZINC000584905605 |
1 | C27 H22 F2 N4 O5 S2 | InChI=1S/C27H22F2N4O5S2/c 28-20-5-3-6-22(14-20)39(3 5,36)32-24(27-30-16-21(31 -27)13-19-4-1-2-7-23(19)2 9)12-17-8-10-18(11-9-17)2 5-15-26(34)33-40(25,37)38 /h1-11,14,24-25,32H,12-13 ,15H2,(H,33,34)/t24-,25-/ m0/s1; VAXRFGMVKHOGJO-DQEYMECFSA-N |
c1ccc(c(c1)CC2=C=NC(=N2)[C@H](Cc3ccc(cc3 )[C@@H]4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc (c5)F)F; Fc1cccc(c1)[S](=O)(=O)N[C@@H](C c2ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)C4=NC (=C=N4)Cc5ccccc5F; c1ccc(c(c1)CC2=C=NC(= N2)C(Cc3ccc(cc3)C4CC(=O)NS4(=O)=O)NS(=O) (=O)c5cccc(c5)F)F; Fc1cccc(c1)[S](=O)(=O )N[CH](Cc2ccc(cc2)[CH]3CC(=O)N[S]3(=O)=O )C4=NC(=C=N4)Cc5ccccc5F |
3-fluoro-N-[(1S)-1-[4-[(2-fluorophenyl)methyl]imidazol-2-yl]-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]benzenesulfonamide |
| 29098 | IZ4 ZINC000028977614 |
1 | C28 H29 F N4 O5 S2 | InChI=1S/C28H29FN4O5S2/c2 9-22-7-4-8-24(16-22)39(35 ,36)32-25(28-30-18-23(31- 28)14-11-19-5-2-1-3-6-19) 15-20-9-12-21(13-10-20)26 -17-27(34)33-40(26,37)38/ h1-10,12-13,16,23,25-26,3 2H,11,14-15,17-18H2,(H,30 ,31)(H,33,34)/t23-,25+,26 +/m1/s1; LEUYMQLWZMGUTG-AFESJLNVSA-N |
c1ccc(cc1)CCC2CNC(=N2)C(Cc3ccc(cc3)C4CC( =O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)F; O=C5 NS(=O)(=O)C(c1ccc(cc1)CC(C3=NC(CCc2ccccc 2)CN3)NS(=O)(=O)c4cccc(F)c4)C5; Fc1cccc( c1)[S](=O)(=O)N[CH](Cc2ccc(cc2)[CH]3CC(= O)N[S]3(=O)=O)C4=N[CH](CCc5ccccc5)CN4; c 1ccc(cc1)CC[C@@H]2CNC(=N2)[C@H](Cc3ccc(c c3)[C@@H]4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cc cc(c5)F; Fc1cccc(c1)[S](=O)(=O)N[C@@H](C c2ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)C4=N[ C@H](CCc5ccccc5)CN4 |
N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[(4R)-4-(2-phenylethyl)-4,5-dihydro-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide |
| 29099 | IZ5 ZINC000016052602 |
1 | C29 H29 F N4 O5 S2 | InChI=1S/C29H29FN4O5S2/c3 0-23-9-5-11-25(17-23)40(3 6,37)33-26(29-31-19-24(32 -29)10-4-8-20-6-2-1-3-7-2 0)16-21-12-14-22(15-13-21 )27-18-28(35)34-41(27,38) 39/h1-3,5-7,9,11-15,17,19 ,26-27,33H,4,8,10,16,18H2 ,(H,31,32)(H,34,35)/t26-, 27-/m0/s1; AYYVCIVIOZHWEO-SVBPBHIXSA-N |
c1ccc(cc1)CCCc2c[nH]c(n2)C(Cc3ccc(cc3)C4 CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)F; F c1cccc(c1)[S](=O)(=O)N[C@@H](Cc2ccc(cc2) [C@@H]3CC(=O)N[S]3(=O)=O)c4[nH]cc(CCCc5c cccc5)n4; Fc1cccc(c1)[S](=O)(=O)N[CH](Cc 2ccc(cc2)[CH]3CC(=O)N[S]3(=O)=O)c4[nH]cc (CCCc5ccccc5)n4; c1ccc(cc1)CCCc2c[nH]c(n 2)[C@H](Cc3ccc(cc3)[C@@H]4CC(=O)NS4(=O)= O)NS(=O)(=O)c5cccc(c5)F; O=C5NS(=O)(=O)C (c1ccc(cc1)CC(c2nc(cn2)CCCc3ccccc3)NS(=O )(=O)c4cccc(F)c4)C5 |
N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[4-(3-phenylpropyl)-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide |
| 29100 | IZ6 | 4 | C19 H16 N4 O | InChI=1S/C19H16N4O/c24-18 -12-14-22(15-7-3-1-4-8-15 )21-19(18)17-11-13-20-23( 17)16-9-5-2-6-10-16/h1-11 ,13H,12,14H2; RHGVCYSETKIOMQ-UHFFFAOYSA-N |
c1ccc(cc1)n2c(ccn2)C3=NN(CCC3=O)c4ccccc4 ; O=C1CCN(N=C1c1ccnn1c1ccccc1)c1ccccc1; O=C1CCN(N=C1c2ccnn2c3ccccc3)c4ccccc4 |
1-phenyl-3-(1-phenyl-1H-pyrazol-5-yl)-5,6-dihydropyridazin-4(1H)-one |
| 29101 | IZ7 | 2 | C18 H23 N O4 | InChI=1S/C18H23NO4/c1-10( 7-9-15(20)21)6-8-14-16-13 (4)19-23-18(16)12(3)11(2) 17(14)22-5/h6H,7-9H2,1-5H 3,(H,20,21)/b10-6+; UXESCOKZPLKWGE-UXBLZVDNSA-N |
Cc1c(c(c(c2c1onc2C)CC=C(C)CCC(=O)O)OC)C; O=C(O)CCC(\C)=C\Cc1c(OC)c(C)c(C)c2onc(C )c12; COc1c(C)c(C)c2onc(C)c2c1CC=C(C)CCC (O)=O; Cc1c(c(c(c2c1onc2C)C/C=C(\C)/CCC( =O)O)OC)C; COc1c(C)c(C)c2onc(C)c2c1C\C=C (C)\CCC(O)=O |
(4E)-6-(5-methoxy-3,6,7-trimethyl-1,2-benzoxazol-4-yl)-4-methylhex-4-enoic acid |
| 29102 | IZ8 CHEMBL1015 ZINC000098052857 |
6 | C34 H28 N6 O14 S4 | InChI=1S/C34H28N6O14S4/c1 -15-11-17(3-7-21(15)37-39 -23-9-5-19-25(55(43,44)45 )13-27(57(49,50)51)31(35) 29(19)33(23)41)18-4-8-22( 16(2)12-18)38-40-24-10-6- 20-26(56(46,47)48)14-28(5 8(52,53)54)32(36)30(20)34 (24)42/h3-14,41-42H,35-36 H2,1-2H3,(H,43,44,45)(H,4 6,47,48)(H,49,50,51)(H,52 ,53,54)/b39-37+,40-38+; COXVTLYNGOIATD-HVMBLDELSA-N |
Cc1cc(ccc1N=Nc2ccc3c(cc(c(c3c2O)N)S(=O)( =O)O)S(=O)(=O)O)c4ccc(c(c4)C)/N=N/c5ccc6 c(cc(c(c6c5O)N)S(=O)(=O)O)S(=O)(=O)O; Cc 1cc(ccc1N=Nc2ccc3c(cc(c(N)c3c2O)[S](O)(= O)=O)[S](O)(=O)=O)c4ccc(N=Nc5ccc6c(cc(c( N)c6c5O)[S](O)(=O)=O)[S](O)(=O)=O)c(C)c4 ; Cc1cc(ccc1N=Nc2ccc3c(cc(c(c3c2O)N)S(=O )(=O)O)S(=O)(=O)O)c4ccc(c(c4)C)N=Nc5ccc6 c(cc(c(c6c5O)N)S(=O)(=O)O)S(=O)(=O)O |
4-azanyl-6-[[4-[4-[(~{E})-(8-azanyl-1-oxidanyl-5,7-disulfo-naphthalen-2-yl)diazenyl]-3-methyl-phenyl]-2-methyl-phenyl]diazenyl]-5-oxidanyl-naphthalene-1,3-disulfonic acid |
| 29103 | IZ9 CHEMBL3318214 ZINC000222800774 |
4 | C16 H14 N6 | InChI=1S/C16H14N6/c1-9-2- 4-10(5-3-9)6-7-12-11(8-17 )13-14(18)21-16(19)22-15( 13)20-12/h2-7H,1H3,(H5,18 ,19,20,21,22)/b7-6+; GLTFAKRWNCSEKE-VOTSOKGWSA-N |
Cc1ccc(cc1)C=Cc2[nH]c3nc(N)nc(N)c3c2C#N; Cc1ccc(cc1)/C=C/c2[nH]c3nc(N)nc(N)c3c2C #N; Cc1ccc(cc1)C=Cc2c(c3c(nc(nc3[nH]2)N) N)C#N; Cc1ccc(cc1)/C=C/c2c(c3c(nc(nc3[nH ]2)N)N)C#N; N#Cc2c1c(nc(nc1nc2\C=C\c3ccc (cc3)C)N)N |
(E)-2,4-diamino-6-(4-methylstyryl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile |
| 29104 | IZA CHEMBL21156 DB04716 ZINC000012504479 |
14 | C18 H16 F N3 O | InChI=1S/C18H16FN3O/c1-18 (2,3)17-21-14-10-5-4-9(19 )8-12(10)13-11(15(14)22-1 7)6-7-20-16(13)23/h4-8H,1 -3H3,(H,20,23)(H,21,22); VNDWQCSOSCCWIP-UHFFFAOYSA-N |
O=C4NC=Cc3c1c(nc(n1)C(C)(C)C)c2ccc(F)cc2 c34; CC(C)(C)c1[nH]c2c3C=CNC(=O)c3c4cc(F )ccc4c2n1; CC(C)(C)c1[nH]c2c3c(c4cc(ccc4 c2n1)F)C(=O)NC=C3 |
2-TERT-BUTYL-9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLINE-7-ONE; 2-(1,1-DIMETHYLETHYL)9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLIN-7-ONE |
| 29105 | IZB ZINC000014952802 |
1 | C27 H27 N5 O6 S2 | InChI=1S/C27H27N5O6S2/c1- 32-12-13-38-24-15-19(10-1 1-23(24)32)39(34,35)30-22 (27-28-20-4-2-3-5-21(20)2 9-27)14-17-6-8-18(9-7-17) 25-16-26(33)31-40(25,36)3 7/h2-11,15,22,25,30H,12-1 4,16H2,1H3,(H,28,29)(H,31 ,33)/t22-,25-/m0/s1; QNAGNPUNGCBSIJ-DHLKQENFSA-N |
CN1CCOc2cc(ccc12)[S](=O)(=O)N[CH](Cc3ccc (cc3)[CH]4CC(=O)N[S]4(=O)=O)c5[nH]c6cccc c6n5; O=C6NS(=O)(=O)C(c1ccc(cc1)CC(c2nc3 ccccc3n2)NS(=O)(=O)c5ccc4N(C)CCOc4c5)C6; CN1CCOc2c1ccc(c2)S(=O)(=O)N[C@@H](Cc3cc c(cc3)[C@@H]4CC(=O)NS4(=O)=O)c5[nH]c6ccc cc6n5; CN1CCOc2c1ccc(c2)S(=O)(=O)NC(Cc3c cc(cc3)C4CC(=O)NS4(=O)=O)c5[nH]c6ccccc6n 5; CN1CCOc2cc(ccc12)[S](=O)(=O)N[C@@H](C c3ccc(cc3)[C@@H]4CC(=O)N[S]4(=O)=O)c5[nH ]c6ccccc6n5 |
N-[(1S)-1-(1H-BENZIMIDAZOL-2-YL)-2-{4-[(5S)-1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL]PHENYL}ETHYL]-4-METHYL-3,4-DIHYDRO-2H-1,4-BENZOXAZINE-7-SULFONAMIDE |
| 29106 | IZC ZINC000100077427 |
4 | C5 H6 N2 O2 | InChI=1S/C5H6N2O2/c8-5(9) 1-4-2-6-3-7-4/h2H,1,3H2,( H,8,9); RMEAVYUMFHJQAD-UHFFFAOYSA-N |
C1N=CC(=N1)CC(=O)O; OC(=O)CC1=NCN=C1; O= C(O)CC1=NCN=C1 |
2H-IMIDAZOL-4-YLACETIC ACID; IMIDAZOLE-4-ACETIC ACID |
| 29107 | IZD CHEMBL382311 DB08003 ZINC000013674403 |
1 | C23 H26 N4 O6 S | InChI=1S/C23H26N4O6S/c1-1 4(28)25-19(12-15-5-3-2-4- 6-15)23(31)26-18(22(24)30 )11-16-7-9-17(10-8-16)20- 13-21(29)27-34(20,32)33/h 2-10,18-20H,11-13H2,1H3,( H2,24,30)(H,25,28)(H,26,3 1)(H,27,29)/t18-,19-,20-/ m0/s1; UILYPHAKDBTKQV-UFYCRDLUSA-N |
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2 ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)C(N)=O; CC(=O)NC(Cc1ccccc1)C(=O)NC(Cc2ccc(cc2)C 3CC(=O)NS3(=O)=O)C(=O)N; O=C3NS(=O)(=O)C (c1ccc(cc1)CC(C(=O)N)NC(=O)C(NC(=O)C)Cc2 ccccc2)C3; CC(=O)N[CH](Cc1ccccc1)C(=O)N[ CH](Cc2ccc(cc2)[CH]3CC(=O)N[S]3(=O)=O)C( N)=O; CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@ H](Cc2ccc(cc2)[C@@H]3CC(=O)NS3(=O)=O)C(= O)N |
ISOTHIAZOLIDINONE ANALOG |
| 29108 | IZE ZINC000016051911 |
1 | C21 H16 F6 N4 O4 S | InChI=1S/C21H16F6N4O4S/c2 2-20(23,24)12-5-6-13-14(8 -12)29-18(28-13)15(30-19( 33)21(25,26)27)7-10-1-3-1 1(4-2-10)16-9-17(32)31-36 (16,34)35/h1-6,8,15-16H,7 ,9H2,(H,28,29)(H,30,33)(H ,31,32)/t15-,16-/m0/s1; ZQCICORKZRLKMU-HOTGVXAUSA-N |
c1cc(ccc1CC(c2[nH]c3ccc(cc3n2)C(F)(F)F)N C(=O)C(F)(F)F)C4CC(=O)NS4(=O)=O; c1cc(cc c1C[C@@H](c2[nH]c3ccc(cc3n2)C(F)(F)F)NC( =O)C(F)(F)F)[C@@H]4CC(=O)NS4(=O)=O; FC(F )(F)C(=O)N[C@@H](Cc1ccc(cc1)[C@@H]2CC(=O )N[S]2(=O)=O)c3[nH]c4ccc(cc4n3)C(F)(F)F; FC(F)(F)C(=O)N[CH](Cc1ccc(cc1)[CH]2CC(= O)N[S]2(=O)=O)c3[nH]c4ccc(cc4n3)C(F)(F)F ; O=C4NS(=O)(=O)C(c1ccc(cc1)CC(c2nc3cc(c cc3n2)C(F)(F)F)NC(=O)C(F)(F)F)C4 |
N-{(1S)-2-{4-[(5R)-1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL]PHENYL}-1-[5-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOL-2-YL]ETHYL}-2,2,2-TRIFLUOROACETAMIDE |
| 29109 | IZF ZINC000024718121 |
1 | C31 H34 Cl N3 O10 S2 | InChI=1S/C31H34ClN3O10S2/ c1-44-31(39)29-25(36)11-8 -12-26(29)45-16-7-3-6-15- 33-30(38)24(34-46(40,41)2 1-9-4-2-5-10-21)18-20-13- 14-22(23(32)17-20)27-19-2 8(37)35-47(27,42)43/h2,4- 5,8-14,17,24,27,34,36H,3, 6-7,15-16,18-19H2,1H3,(H, 33,38)(H,35,37)/t24-,27-/ m0/s1; LZJDVHWALQMKBR-IGKIAQTJSA-N |
COC(=O)c1c(cccc1OCCCCCNC(=O)C(Cc2ccc(c(c 2)Cl)C3CC(=O)NS3(=O)=O)NS(=O)(=O)c4ccccc 4)O; COC(=O)c1c(cccc1OCCCCCNC(=O)[C@H](C c2ccc(c(c2)Cl)[C@@H]3CC(=O)NS3(=O)=O)NS( =O)(=O)c4ccccc4)O; COC(=O)c1c(O)cccc1OCC CCCNC(=O)[CH](Cc2ccc([CH]3CC(=O)N[S]3(=O )=O)c(Cl)c2)N[S](=O)(=O)c4ccccc4; COC(=O )c1c(O)cccc1OCCCCCNC(=O)[C@H](Cc2ccc([C@ @H]3CC(=O)N[S]3(=O)=O)c(Cl)c2)N[S](=O)(= O)c4ccccc4; O=C4NS(=O)(=O)C(c1ccc(cc1Cl) CC(C(=O)NCCCCCOc2cccc(O)c2C(=O)OC)NS(=O) (=O)c3ccccc3)C4 |
METHYL 2-{[5-({3-CHLORO-4-[(5S)-1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL]-N-(PHENYLSULFONYL)-L-PHENYLALANYL}AMINO)PENTYL]OXY}-6-HYDROXYBENZOATE |
| 29110 | IZG CHEMBL1615025 DB12241 ZINC000043196550 |
1 | C17 H15 F2 I N4 O4 | InChI=1S/C17H15F2IN4O4/c1 -23-15-12(16(27)24(7-21-1 5)5-9(26)6-25)14(13(19)17 (23)28)22-11-3-2-8(20)4-1 0(11)18/h2-4,7,9,22,25-26 H,5-6H2,1H3/t9-/m1/s1; RCLQNICOARASSR-SECBINFHSA-N |
CN1C(=O)C(=C(Nc2ccc(I)cc2F)C3=C1N=CN(C[C H](O)CO)C3=O)F; CN1C(=O)C(=C(Nc2ccc(I)cc 2F)C3=C1N=CN(C[C@@H](O)CO)C3=O)F; Ic1ccc (c(F)c1)NC2=C(F)C(=O)N(C=3N=CN(C(=O)C2=3 )CC(O)CO)C; CN1C2=C(C(=C(C1=O)F)Nc3ccc(c c3F)I)C(=O)N(C=N2)C[C@H](CO)O; CN1C2=C(C (=C(C1=O)F)Nc3ccc(cc3F)I)C(=O)N(C=N2)CC( CO)O |
3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodophenyl)amino]-8-methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione |
| 29111 | IZH CHEMBL4114487 |
4 | C17 H21 F3 N8 | InChI=1S/C17H21F3N8/c1-10 -9-21-11(2)28-15(10)22-13 (24-28)6-7-14-23-16(25-26 (14)3)27-8-4-5-12(27)17(1 8,19)20/h9,12H,4-8H2,1-3H 3; IYOBWTXUXXCLEH-UHFFFAOYSA-N |
Cc1cnc(n2c1nc(n2)CCc3nc(nn3C)N4CCC[C@@H] 4C(F)(F)F)C; FC(F)(F)C1CCCN1c1nc(CCc2nc3 c(C)cnc(C)n3n2)n(C)n1; Cn1nc(nc1CCc2nn3c (C)ncc(C)c3n2)N4CCC[C@@H]4C(F)(F)F; Cn1n c(nc1CCc2nn3c(C)ncc(C)c3n2)N4CCC[CH]4C(F )(F)F; Cc1cnc(n2c1nc(n2)CCc3nc(nn3C)N4CC CC4C(F)(F)F)C |
(4S)-5,8-dimethyl-2-(2-{1-methyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl}ethyl)[1,2,4]triazolo[1,5-c]pyrimidine |
| 29112 | IZJ CHEMBL5527841 |
2 | C15 H14 Cl N5 O2 | InChI=1S/C15H14ClN5O2/c1- 17-12-11-13(20-15(16)19-1 2)21(8-18-11)7-9-4-3-5-10 (6-9)14(22)23-2/h3-6,8H,7 H2,1-2H3,(H,17,19,20); XVYLJBSLJNNBSX-UHFFFAOYSA-N |
O=C(OC)c1cccc(c1)Cn1cnc2c(nc(Cl)nc21)NC; CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)C(=O) OC; CNc1nc(Cl)nc2n(Cc3cccc(c3)C(=O)OC)cn c12 |
methyl 3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzoate |
| 29113 | IZK | 4 | C20 H19 Cl N6 O | InChI=1S/C20H19ClN6O/c1-1 3(2)11-27-18(15(21)10-22- 27)19(28)24-17-8-9-26-12- 16(23-20(26)25-17)14-6-4- 3-5-7-14/h3-10,12-13H,11H 2,1-2H3,(H,23,24,25,28); BGBFQUKCLJIYGD-UHFFFAOYSA-N |
CC(C)Cn1ncc(Cl)c1C(=O)Nc2ccn3cc(nc3n2)c4 ccccc4; CC(C)Cn1c(c(cn1)Cl)C(=O)Nc2ccn3c c(nc3n2)c4ccccc4; Clc1cnn(CC(C)C)c1C(=O) Nc1ccn2cc(nc2n1)c1ccccc1 |
4-chloro-1-(2-methylpropyl)-N-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-5-carboxamide |
| 29114 | IZL | 23 | C74 H133 O39 P | InChI=1S/C74H133O39P/c1-5 -8-10-12-14-16-21-26-30-4 7(78)100-36-43-51(82)56(8 7)64(95)72(108-43)110-66- 60(91)58(89)61(92)67(69(6 6)113-114(97,98)103-35-40 (104-48(79)31-27-23-17-15 -13-11-9-6-2)34-99-46(77) 29-25-22-19-18-20-24-28-3 9(4)7-3)111-73-65(96)57(8 8)53(84)45(109-73)37-101- 70-62(93)55(86)52(83)44(1 07-70)38-102-74-68(59(90) 50(81)42(33-76)106-74)112 -71-63(94)54(85)49(80)41( 32-75)105-71/h39-45,49-76 ,80-96H,5-38H2,1-4H3,(H,9 7,98)/t39-,40-,41-,42-,43 -,44-,45-,49-,50-,51-,52- ,53-,54+,55+,56+,57+,58-, 59+,60-,61+,62+,63+,64+,6 5+,66-,67-,68+,69-,70+,71 -,72-,73-,74+/m1/s1; RFJQNGLGKTXNKA-YXJCWACHSA-N |
CCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@ @H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H] ([C@H]([C@@H]2OP(=O)(O)OC[C@@H](COC(=O)C CCCCCCC[C@H](C)CC)OC(=O)CCCCCCCCCC)O[C@@ H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4 [C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@ H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6 [C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O )O)O)O)O)O)O)O)O)O)O; CCCCCCCCCCC(=O)OC[ C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@ H](O)[C@@H](O[C@H]3O[C@H](CO[C@H]4O[C@H] (CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@ H]5O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@ @H]6O)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O )[C@H](O)[C@@H]3O)[C@@H]2O[P](O)(=O)OC[C @@H](COC(=O)CCCCCCCC[C@H](C)CC)OC(=O)CCC CCCCCCC)[C@@H](O)[C@@H](O)[C@@H]1O; CCCC CCCCCCC(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(C2O P(=O)(O)OCC(COC(=O)CCCCCCCCC(C)CC)OC(=O) CCCCCCCCCC)OC3C(C(C(C(O3)COC4C(C(C(C(O4) COC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O )O)O)O)O)O)O)O)O)O)O)O)O)O)O; CCCCCCCCCC C(=O)OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[C H](O)[CH](O[CH]3O[CH](CO[CH]4O[CH](CO[CH ]5O[CH](CO)[CH](O)[CH](O)[CH]5O[CH]6O[CH ](CO)[CH](O)[CH](O)[CH]6O)[CH](O)[CH](O) [CH]4O)[CH](O)[CH](O)[CH]3O)[CH]2O[P](O) (=O)OC[CH](COC(=O)CCCCCCCC[CH](C)CC)OC(= O)CCCCCCCCCC)[CH](O)[CH](O)[CH]1O |
[(2~{R})-3-[[(1~{S},2~{R},3~{S},4~{S},5~{R},6~{R})-2-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4,5-tris(oxidanyl)-6-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-(undecanoyloxymethyl)oxan-2-yl]oxy-cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-2-undecanoyloxy-propyl] (10~{R})-10-methyldodecanoate |
| 29115 | IZM | 2 | C15 H15 N3 O2 S | InChI=1S/C15H15N3O2S/c1-1 8(2)15-16-9-11(21-15)5-7- 14-17-12-6-4-10(19-3)8-13 (12)20-14/h4-9H,1-3H3/b7- 5+; OUTYOEMCQQPMJT-FNORWQNLSA-N |
CN(C)c1ncc(s1)/C=C/c2nc3ccc(cc3o2)OC; CO c1ccc2nc(oc2c1)C=Cc3sc(nc3)N(C)C; COc1cc c2nc(oc2c1)/C=C/c3sc(nc3)N(C)C; CN(C)c1n cc(s1)C=Cc2nc3ccc(cc3o2)OC |
5-[(~{E})-2-(6-methoxy-1,3-benzoxazol-2-yl)ethenyl]-~{N},~{N}-dimethyl-1,3-thiazol-2-amine |
| 29116 | IZN CHEMBL293950 ZINC000053098482 |
20 | C16 H21 N O3 | InChI=1S/C16H21NO3/c1-19- 13-3-2-12-5-7-17-6-4-11-1 0-20-15(18)8-14(11)16(12, 17)9-13/h2,13H,3-10H2,1H3 /t13-,16-/m0/s1; ALSKYCOJJPXPFS-BBRMVZONSA-N |
CO[CH]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C]23C1 ; CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)COC (=O)C4; COC1CC=C2CCN3C2(C1)C4=C(CC3)COC( =O)C4; CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4 )[C@]23C1; O=C1OCC3=C(C1)C42C(=CCC(OC)C2 )CCN4CC3 |
(4bS,6S)-6-methoxy-1,4,6,7,9,10,12,13-octahydro-3H,5H-pyrano[4',3':3,4]pyrido[2,1-i]indol-3-one; (2S,13bS)-2-Methoxy-2,3,5,6,8,9,10,13-octahydro-1H,12H-benzo[i]pyrano[3,4-g]indolizin-12-one |
| 29117 | IZO CHEMBL4085808 ZINC000013352537 |
0 | C6 H9 N O2 | InChI=1S/C6H9NO2/c1-2-3-4 -5(7)6(8)9/h1,5H,3-4,7H2, (H,8,9)/t5-/m0/s1; SCGJGNWMYSYORS-YFKPBYRVSA-N |
O=C(O)C(N)CCC#C; C#CCCC(C(=O)O)N; C#CCC[ C@@H](C(=O)O)N; N[CH](CCC#C)C(O)=O; N[C@ @H](CCC#C)C(O)=O |
(2S)-2-AMINOHEX-5-YNOIC ACID |
| 29118 | IZP CHEMBL427526 ZINC000000113398 |
6 | C13 H18 O2 | InChI=1S/C13H18O2/c1-9(2) 8-11-4-6-12(7-5-11)10(3)1 3(14)15/h4-7,9-10H,8H2,1- 3H3,(H,14,15)/t10-/m1/s1; HEFNNWSXXWATRW-SNVBAGLBSA-N |
O=C(O)C(c1ccc(cc1)CC(C)C)C; C[C@H](c1ccc (cc1)CC(C)C)C(=O)O; CC(C)Cc1ccc(cc1)[C@@ H](C)C(O)=O; CC(C)Cc1ccc(cc1)C(C)C(=O)O; CC(C)Cc1ccc(cc1)[CH](C)C(O)=O |
(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid; (R)-Ibuprofen |
| 29119 | IZQ | 4 | C17 H13 Cl N4 O2 | InChI=1S/C17H13ClN4O2/c1- 9-14-17(23)20-12-7-8-13(2 4-2)21-16(12)22(14)15(19- 9)10-5-3-4-6-11(10)18/h3- 8H,1-2H3,(H,20,23); IRRJEMPKRZZKFT-UHFFFAOYSA-N |
Cc1c2n(c(n1)c3ccccc3Cl)-c4c(ccc(n4)OC)NC 2=O; COc1ccc2NC(=O)c3n(c2n1)c(nc3C)c4ccc cc4Cl; Clc1ccccc1c1nc(C)c2C(=O)Nc3ccc(OC )nc3n21 |
(10R)-9-(2-chlorophenyl)-2-methoxy-7-methylimidazo[1,5-a]pyrido[3,2-e]pyrazin-6(5H)-one |
| 29120 | IZR | 4 | C50 H59 Cl F N9 O5 S3 | InChI=1S/C50H59ClFN9O5S3/ c1-28-30(3)69-47-40(28)41 (33-15-17-35(51)18-16-33) 56-37(44-59-58-31(4)61(44 )47)24-39(63)53-21-9-7-8- 10-22-68-49(5,6)43(57-48( 66)50(52)19-20-50)46(65)6 0-26-36(62)23-38(60)45(64 )54-25-32-11-13-34(14-12- 32)42-29(2)55-27-67-42/h1 1-18,27,36-38,43,62H,7-10 ,19-26H2,1-6H3,(H,53,63)( H,54,64)(H,57,66)/t36-,37 +,38+,43-/m1/s1; PUFDOIOQZFAXQD-TZPPCSJFSA-N |
Cc1sc2n3c(C)nnc3[CH](CC(=O)NCCCCCCSC(C)( C)[CH](NC(=O)C4(F)CC4)C(=O)N5C[CH](O)C[C H]5C(=O)NCc6ccc(cc6)c7scnc7C)N=C(c8ccc(C l)cc8)c2c1C; Cc1c(sc-2c1C(=NC(c3n2c(nn3) C)CC(=O)NCCCCCCSC(C)(C)C(C(=O)N4CC(CC4C( =O)NCc5ccc(cc5)c6c(ncs6)C)O)NC(=O)C7(CC7 )F)c8ccc(cc8)Cl)C; Cc1sc2n3c(C)nnc3[C@H] (CC(=O)NCCCCCCSC(C)(C)[C@H](NC(=O)C4(F)C C4)C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc6ccc(c c6)c7scnc7C)N=C(c8ccc(Cl)cc8)c2c1C; Cc1c (sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NCCCC CCSC(C)(C)[C@@H](C(=O)N4C[C@@H](C[C@H]4C (=O)NCc5ccc(cc5)c6c(ncs6)C)O)NC(=O)C7(CC 7)F)c8ccc(cc8)Cl)C |
(2~{S},4~{R})-1-[(2~{R})-3-[6-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]hexylsulfanyl]-2-[(1-fluoranylcyclopropyl)carbonylamino]-3-methyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| 29121 | IZS | 0 | C13 H21 N3 O2 | InChI=1S/C13H21N3O2/c1-5- 10-8-11(6-2)15-13(14-10)1 6(4)9-12(17)18-7-3/h8H,5- 7,9H2,1-4H3; MVDCBXIEQXAEDI-UHFFFAOYSA-N |
CCc1cc(nc(n1)N(C)CC(=O)OCC)CC; CCOC(=O)C N(C)c1nc(CC)cc(CC)n1 |
ethyl 2-[(4,6-diethylpyrimidin-2-yl)-methyl-amino]ethanoate |
| 29122 | IZT ZINC000013566747 |
4 | C22 H22 N4 O4 S | InChI=1S/C22H22N4O4S/c1-2 4-19-12-11-16(13-20(19)25 (2)22(24)28)23-21(27)14-2 6(31(3,29)30)18-10-6-8-15 -7-4-5-9-17(15)18/h4-13H, 14H2,1-3H3,(H,23,27); OQWBGGOCJAGEOY-UHFFFAOYSA-N |
CN1c2ccc(cc2N(C1=O)C)NC(=O)CN(c3cccc4c3c ccc4)S(=O)(=O)C; CN1C(=O)N(C)c2cc(NC(=O) CN(c3cccc4ccccc34)[S](C)(=O)=O)ccc12; CS (=O)(=O)N(CC(=O)Nc1ccc2c(c1)N(C)C(=O)N2C )c1cccc2ccccc21 |
N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N~2~-(methanesulfonyl)-N~2~-naphthalen-1-ylglycinamide |
| 29123 | IZU | 1 | C32 H57 O8 P | InChI=1S/C32H57O8P/c1-23( 2)11-7-12-24(3)13-8-14-25 (4)15-9-16-26(5)17-10-18- 27(6)19-20-39-41(37,38)22 -29-31(35)32(36)30(34)28( 21-33)40-29/h11,13,15,17, 27-36H,7-10,12,14,16,18-2 2H2,1-6H3,(H,37,38)/b24-1 3+,25-15-,26-17+/t27-,28+ ,29-,30+,31+,32-/m0/s1; MNRXJRFNBXECBJ-QWFISOLMSA-N |
CC(CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CCO P(=O)(CC1C(C(C(C(O1)CO)O)O)O)O; C[C@@H]( CC/C=C(\C)/CC/C=C(/C)\CC/C=C(\C)/CCC=C(C )C)CCOP(=O)(C[C@H]1[C@H]([C@H]([C@@H]([C @H](O1)CO)O)O)O)O; C[C@H](CCO[P](O)(=O)C [C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H] 1O)CC/C=C(C)/CC/C=C(/C)CC/C=C(C)/CCC=C(C )C; C[CH](CCO[P](O)(=O)C[CH]1O[CH](CO)[C H](O)[CH](O)[CH]1O)CCC=C(C)CCC=C(C)CCC=C (C)CCC=C(C)C |
[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]methyl-[(3~{S},6~{E},10~{Z},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphinic acid |
| 29124 | IZV CHEMBL93124 ZINC000003816332 |
10 | C14 H12 N2 O S | InChI=1S/C14H12N2OS/c1-15 -10-4-2-9(3-5-10)14-16-12 -7-6-11(17)8-13(12)18-14/ h2-8,15,17H,1H3; ZQAQXZBSGZUUNL-UHFFFAOYSA-N |
CNc1ccc(cc1)c2nc3ccc(cc3s2)O; CNc1ccc(cc 1)c2sc3cc(O)ccc3n2 |
2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-ol |
| 29125 | IZW | 4 | C21 H18 N2 O2 | InChI=1S/C21H18N2O2/c1-15 -18(23-21(25-15)17-7-3-2- 4-8-17)12-14-24-19-11-5-9 -16-10-6-13-22-20(16)19/h 2-11,13H,12,14H2,1H3; JTAWSBLAJAKTEW-UHFFFAOYSA-N |
Cc1oc(nc1CCOc2cccc3cccnc23)c4ccccc4; Cc1 oc(nc1CCOc1cccc2cccnc21)c1ccccc1; Cc1c(n c(o1)c2ccccc2)CCOc3cccc4c3nccc4 |
8-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]quinoline |
| 29126 | IZX ZINC000058661034 |
1 | C24 H20 N4 O2 S | InChI=1S/C24H20N4O2S/c25- 22(26)20-14-17-18(12-7-13 -19(17)31-20)29-21(15-8-3 -1-4-9-15)24-27-23(28-30- 24)16-10-5-2-6-11-16/h1-1 4,21-22H,25-26H2/t21-/m1/ s1; VBSNODZWDZSFEZ-OAQYLSRUSA-N |
NC(N)c1sc2cccc(O[CH](c3onc(n3)c4ccccc4)c 5ccccc5)c2c1; c1ccc(cc1)c2nc(on2)[C@@H]( c3ccccc3)Oc4cccc5c4cc(s5)C(N)N; c1ccc(cc 1)c2nc(on2)C(c3ccccc3)Oc4cccc5c4cc(s5)C( N)N; NC(N)c1sc2cccc(O[C@@H](c3onc(n3)c4c cccc4)c5ccccc5)c2c1 |
1-{4-[(R)-phenyl(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]-1-benzothiophen-2-yl}methanediamine |
| 29127 | IZY ZINC000030725012 |
2 | C31 H55 O9 P | InChI=1S/C31H55O9P/c1-22( 2)11-7-12-23(3)13-8-14-24 (4)15-9-16-25(5)17-10-18- 26(6)19-20-38-41(36,37)40 -31-30(35)29(34)28(33)27( 21-32)39-31/h11,13,15,17, 26-35H,7-10,12,14,16,18-2 1H2,1-6H3,(H,36,37)/b23-1 3+,24-15+,25-17-/t26-,27+ ,28+,29-,30-,31-/m0/s1; AGLXCEGQRIYVRV-YNCWARPRSA-N |
C[C@H](CCO[P](O)(=O)O[C@@H]1O[C@H](CO)[C @@H](O)[C@H](O)[C@@H]1O)CC\C=C(C)/CC\C=C (/C)CC/C=C(C)/CCC=C(C)C; CC(CCC=C(C)CCC= C(C)CCC=C(C)CCC=C(C)C)CCOP(=O)(O)OC1C(C( C(C(O1)CO)O)O)O; 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)C; C[C@@H](CC/C= C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CC OP(=O)(O)O[C@H]1[C@H]([C@H]([C@@H]([C@H] (O1)CO)O)O)O |
Dolichol monophosphate beta-D-Mannose; [(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] [(3~{S},6~{Z},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hydrogen phosphate |
| 29128 | IZZ CHEMBL1233713 DB08004 ZINC000053683329 |
1 | C17 H21 N5 O | InChI=1S/C17H21N5O/c1-11( 2)14(10-23)20-16-6-7-17-1 9-9-15(22(17)21-16)12-4-3 -5-13(18)8-12/h3-9,11,14, 23H,10,18H2,1-2H3,(H,20,2 1)/t14-/m1/s1; PUMVONFFLKPPIM-CQSZACIVSA-N |
CC(C)C(CO)Nc1ccc2ncc(n2n1)c3cccc(c3)N; C C(C)[CH](CO)Nc1ccc2ncc(n2n1)c3cccc(N)c3; n1cc(n2nc(ccc12)NC(C(C)C)CO)c3cccc(N)c3 ; CC(C)[C@@H](CO)Nc1ccc2ncc(n2n1)c3cccc( N)c3; CC(C)[C@@H](CO)Nc1ccc2ncc(n2n1)c3c ccc(c3)N |
(2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol |
| 29129 | J00 | 4 | C10 H9 B O4 | InChI=1S/C10H9BO4/c1-6(10 (12)13)9-7-4-2-3-5-8(7)11 (14)15-9/h2-5,9,14H,1H2,( H,12,13)/t9-/m1/s1; BRBGRVSFRVLGNY-SECBINFHSA-N |
B1(c2ccccc2C(O1)C(=C)C(=O)O)O; B1(c2cccc c2[C@H](O1)C(=C)C(=O)O)O; OB1O[C@H](C(=C )C(O)=O)c2ccccc12; OB1O[CH](C(=C)C(O)=O) c2ccccc12 |
2-[(3S)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]prop-2-enoic acid; (S)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acrylic acid |
| 29130 | J01 CHEMBL777 DB00766 ZINC000003830569 |
19 | C8 H9 N O5 | InChI=1S/C8H9NO5/c10-2-1- 4-7(8(12)13)9-5(11)3-6(9) 14-4/h1,6-7,10H,2-3H2,(H, 12,13)/b4-1-/t6-,7-/m1/s1; HZZVJAQRINQKSD-PBFISZAISA-N |
C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O) O; OCC=C1O[CH]2CC(=O)N2[CH]1C(O)=O; C1C2 N(C1=O)C(C(=CCO)O2)C(=O)O; OC\C=C1/O[C@@ H]2CC(=O)N2[C@H]1C(O)=O; O=C2N1C(C(/OC1C 2)=C/CO)C(=O)O |
(2R,3Z,5R)-3-(2-HYDROXYETHYLIDENE)-7-OXO-4-OXA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID; CLAVULANIC ACID |
| 29131 | J02 | 1 | C14 H17 N5 O6 S | InChI=1S/C14H17N5O6S/c1-1 4(2,26(23,24)25)13(20)15- 7-11-9-18(17-16-11)8-10-3 -5-12(6-4-10)19(21)22/h3- 6,9H,7-8H2,1-2H3,(H,15,20 )(H,23,24,25); SEUUEKSOVBZGDT-UHFFFAOYSA-N |
CC(C)(C(=O)NCc1cn(Cc2ccc(cc2)[N+]([O-])= O)nn1)[S](O)(=O)=O; CC(C)(C(=O)NCc1cn(nn 1)Cc2ccc(cc2)[N+](=O)[O-])S(=O)(=O)O |
2-methyl-1-[[1-[(4-nitrophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-1-oxidanylidene-propane-2-sulfonic acid |
| 29132 | J03 ZINC000000057411 |
2 | C11 H15 N5 O4 | InChI=1S/C11H15N5O4/c1-19 -10-8-9(14-11(12)15-10)16 (4-13-8)7-2-5(18)6(3-17)2 0-7/h4-7,17-18H,2-3H2,1H3 ,(H2,12,14,15)/t5-,6+,7+/ m0/s1; BCKDNMPYCIOBTA-RRKCRQDMSA-N |
COc1c2c(nc(n1)N)n(cn2)[C@H]3C[C@@H]([C@H ](O3)CO)O; COc1nc(N)nc2n(cnc12)[CH]3C[CH ](O)[CH](CO)O3; COc1nc(N)nc2n(cnc12)[C@H ]3C[C@H](O)[C@@H](CO)O3; COc1c2c(nc(n1)N )n(cn2)C3CC(C(O3)CO)O |
(2~{R},3~{S},5~{R})-5-(2-azanyl-6-methoxy-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol |
| 29133 | J04 | 1 | C20 H23 N2 O7 S | InChI=1S/C20H23N2O7S/c1-2 5-16-10-15-12-22(6-5-14(1 5)9-17(16)29-30(21,23)24) 11-13-7-18(26-2)20(28-4)1 9(8-13)27-3/h5-10,12H,11H 2,1-4H3,(H2,21,23,24)/q+1; PYOXNDQOQYGSNQ-UHFFFAOYSA-N |
COc1cc(cc(c1OC)OC)C[n+]2ccc3cc(c(cc3c2)O C)OS(=O)(=O)N; COc1cc2c[n+](Cc3cc(OC)c(O C)c(OC)c3)ccc2cc1O[S](N)(=O)=O; COc1c(OC )c(OC)cc(c1)C[n+]2ccc3cc(c(cc3c2)OC)OS(N )(=O)=O |
7-methoxy-6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium |
| 29134 | J05 | 1 | C14 H17 Br N4 O4 S | InChI=1S/C14H17BrN4O4S/c1 -14(2,24(21,22)23)13(20)1 6-7-12-9-19(18-17-12)8-10 -3-5-11(15)6-4-10/h3-6,9H ,7-8H2,1-2H3,(H,16,20)(H, 21,22,23); MXYSCNLKJAGAQI-UHFFFAOYSA-N |
CC(C)(C(=O)NCc1cn(nn1)Cc2ccc(cc2)Br)S(=O )(=O)O; CC(C)(C(=O)NCc1cn(Cc2ccc(Br)cc2) nn1)[S](O)(=O)=O |
1-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-2-methyl-1-oxidanylidene-propane-2-sulfonic acid |
| 29135 | J06 | 1 | C60 H107 O4 P | InChI=1S/C60H107O4P/c1-49 (2)25-14-26-50(3)27-15-28 -51(4)29-16-30-52(5)31-17 -32-53(6)33-18-34-54(7)35 -19-36-55(8)37-20-38-56(9 )39-21-40-57(10)41-22-42- 58(11)43-23-44-59(12)45-2 4-46-60(13)47-48-64-65(61 ,62)63/h31,33,35,37,39,41 ,43,45,49-51,60H,14-30,32 ,34,36,38,40,42,44,46-48H 2,1-13H3,(H2,61,62,63)/b5 2-31-,53-33-,54-35-,55-37 -,56-39-,57-41-,58-43-,59 -45-/t50-,51-,60-/m0/s1; XTTHNPQIJYVHIB-WHVVPYAWSA-N |
CC(C)CCC[C@H](C)CCC[C@H](C)CCC\C(C)=C/CC \C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC \C(C)=C/CC\C(C)=C/CC\C(C)=C/CC[C@H](C)CC O[P](O)(O)=O; CC(C)CCCC(C)CCCC(C)CCCC(=C CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC( =CCCC(C)CCOP(=O)(O)O)C)C)C)C)C)C)C)C; C[ C@H](CCC[C@H](C)CCC/C(=C\CC/C(=C\CC/C(=C \CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C \CC[C@H](C)CCOP(=O)(O)O)/C)/C)/C)/C)/C)/ C)/C)/C)CCCC(C)C; CC(C)CCC[CH](C)CCC[CH] (C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC( C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC[CH](C)CCO [P](O)(O)=O |
[(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34-octaenyl] dihydrogen phosphate |
| 29136 | J07 CHEMBL248176 DB08005 ZINC000016052346 |
1 | C20 H23 Cl N6 O | InChI=1S/C20H23ClN6O/c1-2 -22-20(28)27-9-7-13(8-10- 27)25-19-24-12-16(21)18(2 6-19)15-11-23-17-6-4-3-5- 14(15)17/h3-6,11-13,23H,2 ,7-10H2,1H3,(H,22,28)(H,2 4,25,26); ARMFMDYRYOKSOW-UHFFFAOYSA-N |
CCNC(=O)N1CCC(CC1)Nc2ncc(Cl)c(n2)c3c[nH] c4ccccc34; O=C(NCC)N4CCC(Nc1ncc(Cl)c(n1) c3c2ccccc2nc3)CC4; CCNC(=O)N1CCC(CC1)Nc2 ncc(c(n2)c3c[nH]c4c3cccc4)Cl |
4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide |
| 29137 | J08 CHEMBL4530083 |
10 | C23 H22 N6 O | InChI=1S/C23H22N6O/c24-23 (25)19-9-8-18(11-21(19)30 -15-16-5-4-10-26-12-16)27 -14-22-28-13-20(29-22)17- 6-2-1-3-7-17/h1-13,27H,14 -15H2,(H3,24,25)(H,28,29); ZDLCAMFQMDNCSU-UHFFFAOYSA-N |
c1ccc(cc1)c2cnc([nH]2)CNc3ccc(c(c3)OCc4c ccnc4)C(=N)N; [H]/N=C(/c1ccc(cc1OCc2cccn c2)NCc3[nH]c(cn3)c4ccccc4)\N; NC(=N)c1cc c(NCc2[nH]c(cn2)c3ccccc3)cc1OCc4cccnc4 |
4-[(5-phenyl-1~{H}-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide |
| 29138 | J0A | 1 | C19 H22 N2 O7 S2 | InChI=1S/C19H22N2O7S2/c1- 19-8-7-12-13(15(19)5-6-18 (19)28-30(21,24)25)4-3-11 -9-17(27-29(20,22)23)16(2 6-2)10-14(11)12/h3-4,7-10 ,15,18H,5-6H2,1-2H3,(H2,2 0,22,23)(H2,21,24,25)/t15 -,18-,19-/m0/s1; MQPSRRDAYXSQTH-SNRMKQJTSA-N |
COc1c(cc4c(c1)c2c(C3C(C=C2)(C(CC3)OS(=O) (=O)N)C)cc4)OS(=O)(=O)N; CC12C=Cc3c(ccc4 c3cc(c(c4)OS(=O)(=O)N)OC)C1CCC2OS(=O)(=O )N; COc1cc2c(ccc3[CH]4CC[CH](O[S](N)(=O) =O)[C]4(C)C=Cc23)cc1O[S](N)(=O)=O; COc1c c2c(ccc3[C@@H]4CC[C@H](O[S](N)(=O)=O)[C@ @]4(C)C=Cc23)cc1O[S](N)(=O)=O; C[C@]12C= Cc3c(ccc4c3cc(c(c4)OS(=O)(=O)N)OC)[C@@H] 1CC[C@@H]2OS(=O)(=O)N |
(13alpha,17alpha)-2-methoxyestra-1,3,5,7,9,11-hexaene-3,17-diyl disulfamate |
| 29139 | J0B | 1 | C13 H17 I N6 O | InChI=1S/C13H17IN6O/c1-2- 9(21)19-5-3-4-8(6-19)20-1 3-10(11(14)18-20)12(15)16 -7-17-13/h7-8H,2-6H2,1H3, (H2,15,16,17)/t8-/m1/s1; CBMKHVATJGHRQV-MRVPVSSYSA-N |
CCC(=O)N1CCCC(C1)n2c3c(c(ncn3)N)c(n2)I; CCC(=O)N1CCC[C@H](C1)n2nc(I)c3c(N)ncnc23 ; CCC(=O)N1CCC[CH](C1)n2nc(I)c3c(N)ncnc2 3; CCC(=O)N1CCC[C@H](C1)n2c3c(c(ncn3)N)c (n2)I |
1-[(3~{R})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one |
| 29140 | J0C | 0 | C14 H17 N7 O | InChI=1S/C14H17N7O/c1-2-3 -4-14(20-21-14)5-6-16-7-9 -8-17-11-10(9)12(22)19-13 (15)18-11/h1,8,16H,3-7H2, (H4,15,17,18,19,22); XAJHFEIBEFHTRZ-UHFFFAOYSA-N |
C#CCCC1(N=N1)CCNCc2c[nH]c3c2C(=O)N=C(N3) N; NC1=NC(=O)c2c(CNCCC3(CCC#C)N=N3)c[nH] c2N1 |
2-azanyl-5-[[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethylamino]methyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one |
| 29141 | J0D CHEMBL4117515 ZINC000001081175 |
0 | C19 H17 N2 S | InChI=1S/C19H17N2S/c1-20- 12-11-14(15-7-3-4-8-16(15 )20)13-19-21(2)17-9-5-6-1 0-18(17)22-19/h3-13H,1-2H 3/q+1; XRXJDLHDDHBJOJ-UHFFFAOYSA-N |
CN1\C(Sc2ccccc12)=C\c3cc[n+](C)c4ccccc34 ; C[n+]1ccc(c2c1cccc2)C=C3N(c4ccccc4S3)C ; CN1C(Sc2ccccc12)=Cc3cc[n+](C)c4ccccc34 ; CN4c1ccccc1SC4=[C@H]c3c2c(cccc2)[n+](c c3)C; C[n+]1ccc(c2c1cccc2)/C=C\3/N(c4ccc cc4S3)C |
1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolin-1-ium; Thiazole orange |
| 29142 | J0E | 1 | C19 H22 N6 O2 | InChI=1S/C19H22N6O2/c1-2- 15(27)24-9-3-4-13(10-24)2 5-19-16(18(20)21-11-22-19 )17(23-25)12-5-7-14(26)8- 6-12/h5-8,11,13,26H,2-4,9 -10H2,1H3,(H2,20,21,22)/t 13-/m1/s1; OMHARXNEFRLRTL-CYBMUJFWSA-N |
CCC(=O)N1CCC[CH](C1)n2nc(c3ccc(O)cc3)c4c (N)ncnc24; CCC(=O)N1CCC[C@H](C1)n2c3c(c( n2)c4ccc(cc4)O)c(ncn3)N; CCC(=O)N1CCC[C@ H](C1)n2nc(c3ccc(O)cc3)c4c(N)ncnc24; CCC (=O)N1CCCC(C1)n2c3c(c(n2)c4ccc(cc4)O)c(n cn3)N |
1-[(3~{R})-3-[4-azanyl-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one |
| 29143 | J0F CHEMBL4870403 |
1 | C10 H12 Br N3 | InChI=1S/C10H12BrN3/c1-3- 4-8-9(11)7-5-12-6(2)13-10 (7)14-8/h5H,3-4H2,1-2H3,( H,12,13,14); YMPZAUCKCQGIBE-UHFFFAOYSA-N |
CCCc1[nH]c2nc(C)ncc2c1Br; CCCc1c(c2cnc(n c2[nH]1)C)Br |
5-bromanyl-2-methyl-6-propyl-7H-pyrrolo[2,3-d]pyrimidine |
| 29144 | J0G CHEMBL4572198 |
1 | C23 H26 N4 O2 | InChI=1S/C23H26N4O2/c1-16 (18-4-3-5-20(14-18)29-2)2 7-23(28)21-7-6-19(15-22(2 1)26-13-10-24)17-8-11-25- 12-9-17/h3-9,11-12,14-16, 26H,10,13,24H2,1-2H3,(H,2 7,28)/t16-/m1/s1; DVHXGAIYRHHWGU-MRXNPFEDSA-N |
CC(c1cccc(c1)OC)NC(=O)c2ccc(cc2NCCN)c3cc ncc3; C[C@H](c1cccc(c1)OC)NC(=O)c2ccc(cc 2NCCN)c3ccncc3; COc1cccc(c1)[CH](C)NC(=O )c2ccc(cc2NCCN)c3ccncc3; COc1cccc(c1)[C@ @H](C)NC(=O)c2ccc(cc2NCCN)c3ccncc3; N(C( c2c(cc(c1ccncc1)cc2)NCCN)=O)C(c3cc(OC)cc c3)C |
2-[(2-aminoethyl)amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(pyridin-4-yl)benzamide |
| 29145 | J0J ZINC000095920562 |
2 | C18 H31 N5 O9 | InChI=1S/C18H31N5O9/c1-8( 19)14(25)23-12(18(31)32)6 -7-13(24)22-11(5-3-4-10(2 0)17(29)30)15(26)21-9(2)1 6(27)28/h8-12H,3-7,19-20H 2,1-2H3,(H,21,26)(H,22,24 )(H,23,25)(H,27,28)(H,29, 30)(H,31,32)/t8-,9-,10-,1 1+,12-/m1/s1; VFGFFQOPKZHQLZ-PZWNZHSQSA-N |
C[C@@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCC [C@@H](N)C(O)=O)C(=O)N[C@H](C)C(O)=O)C(O )=O; C[CH](N)C(=O)N[CH](CCC(=O)N[CH](CCC [CH](N)C(O)=O)C(=O)N[CH](C)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)N[C@H](C)C(=O)O)C(=O) O)N; CC(C(=O)NC(CCC(=O)NC(CCCC(C(=O)O)N) C(=O)NC(C)C(=O)O)C(=O)O)N; O=C(NC(C(=O)O )CCC(=O)NC(C(=O)NC(C(=O)O)C)CCCC(C(=O)O) N)C(N)C |
D-alanyl-N-[(2S,6R)-6-amino-6-carboxy-1-{[(1R)-1-carboxyethyl]amino}-1-oxohexan-2-yl]-D-glutamine |
| 29146 | J0K | 1 | C24 H29 Cl Ir N3 O4 S | InChI=1S/C14H15N3O4S.C10H 15.ClH.Ir/c15-22(20,21)12 -3-1-10(2-4-12)5-7-17-14( 19)13-9-11(18)6-8-16-13;1 -6-7(2)9(4)10(5)8(6)3;;/h 1-4,6,8-9H,5,7H2,(H4,15,1 6,17,18,19,20,21);1-5H3;1 H;/q;;;+2/p-2; VAJHRRAGVXOTTB-UHFFFAOYSA-L |
CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCN ([Ir]Cl)C(=O)c3cc(O)ccn3)cc2; CC12C3([Ir ]1456(C2(C4(C53C)C)C)([N]7=C(C=C(C=C7)O) C(=O)N6CCc8ccc(cc8)S(=O)(=O)N)Cl)C |
4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1(6),2,4-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide |
| 29147 | J0L CHEMBL4848983 |
1 | C11 H14 N2 O | InChI=1S/C11H14N2O/c1-11( 2)7-5-4-6-8(12-3)9(7)13-1 0(11)14/h4-6,12H,1-3H3,(H ,13,14); JKJOXJGLLJZNII-UHFFFAOYSA-N |
CC1(c2cccc(c2NC1=O)NC)C; CNc1cccc2c1NC(= O)C2(C)C |
3,3-dimethyl-7-(methylamino)-1H-indol-2-one |
| 29148 | J0M ZINC000005131976 |
3 | C6 H12 O7 | InChI=1S/C6H12O7/c7-1-2(8 )3(9)4(10)5(11)6(12)13/h2 -5,7-11H,1H2,(H,12,13)/t2 -,3+,4+,5-/m1/s1; RGHNJXZEOKUKBD-MGCNEYSASA-N |
C(C(C(C(C(C(=O)O)O)O)O)O)O; OC[C@@H](O)[ C@H](O)[C@H](O)[C@@H](O)C(O)=O; OC[CH](O )[CH](O)[CH](O)[CH](O)C(O)=O; C([C@H]([C @@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O; C(C( C(C(CO)O)O)O)(O)C(O)=O |
D-galactonic acid; D-galactonate |
| 29149 | J0N | 1 | C24 H29 Cl Ir N3 O3 S | InChI=1S/C14H15N3O3S.C10H 15.ClH.Ir/c15-21(19,20)12 -6-4-11(5-7-12)8-10-17-14 (18)13-3-1-2-9-16-13;1-6- 7(2)9(4)10(5)8(6)3;;/h1-7 ,9H,8,10H2,(H3,15,17,18,1 9,20);1-5H3;1H;/q;;;+2/p- 2; GPKFYIUARYJGFU-UHFFFAOYSA-L |
CC12C3([Ir]1456(C2(C4(C53C)C)C)([N]7=C(C =CC=C7)C(=O)N6CCc8ccc(cc8)S(=O)(=O)N)Cl) C; CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc( CCN([Ir]Cl)C(=O)c3ccccn3)cc2 |
4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1(6),2,4-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide |
| 29150 | J0O | 4 | C20 H22 N6 O3 S | InChI=1S/C20H22N6O3S/c1-2 4-17(14(12-21-24)19(28)25 -5-2-6-25)18(27)22-13-3-4 -16-15(11-13)23-20(30-16) 26-7-9-29-10-8-26/h3-4,11 -12H,2,5-10H2,1H3,(H,22,2 7); KINFQXODKGZLHD-UHFFFAOYSA-N |
Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccc4c(c3) nc(s4)N5CCOCC5; Cn1ncc(C(=O)N2CCC2)c1C(= O)Nc3ccc4sc(nc4c3)N5CCOCC5; O=C(N1CCC1)c 1cnn(C)c1C(=O)Nc1cc2nc(sc2cc1)N1CCOCC1 |
4-(azetidine-1-carbonyl)-1-methyl-N-[2-(morpholin-4-yl)-1,3-benzothiazol-5-yl]-1H-pyrazole-5-carboxamide |
| 29151 | J0P CHEMBL4522042 |
5 | C21 H18 N2 O3 | InChI=1S/C21H18N2O3/c24-2 1(17-6-4-15(5-7-17)16-8-1 0-22-11-9-16)23-14-18-2-1 -3-19-20(18)26-13-12-25-1 9/h1-11H,12-14H2,(H,23,24 ); FWFHXPGGGOSSPF-UHFFFAOYSA-N |
c1cc(c2c(c1)OCCO2)CNC(=O)c3ccc(cc3)c4ccn cc4; O=C(NCc1cccc2OCCOc12)c3ccc(cc3)c4cc ncc4; n4ccc(c1ccc(cc1)C(=O)NCc2c3c(ccc2) OCCO3)cc4 |
N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide |
| 29152 | J0R CHEMBL978 DB06709 |
0 | C8 H18 N O2 | InChI=1S/C8H18NO2/c1-7(11 -8(2)10)6-9(3,4)5/h7H,6H2 ,1-5H3/t7-/m1/s1; TXPWCDJHFBRHES-SSDOTTSWSA-N |
C[C@H](C[N](C)(C)C)OC(=O)C; C[CH](C[N](C )(C)C)OC(C)=O; CC(C[N](C)(C)C)OC(=O)C; C [C@H](C[N](C)(C)C)OC(C)=O |
[(2R)-1-(trimethyl-$l^4-azanyl)propan-2-yl] ethanoate |
| 29153 | J0S CHEMBL4293023 |
2 | C28 H37 N3 O8 S | InChI=1S/C28H37N3O8S/c1-1 8(2)16-31(40(35,36)22-11- 9-20(37-3)10-12-22)17-25( 32)23(13-19-7-5-4-6-8-19) 29-27(33)38-21-14-24-26(1 5-21)39-28(34)30-24/h4-12 ,18,21,23-26,32H,13-17H2, 1-3H3,(H,29,33)(H,30,34)/ t21-,23+,24+,25-,26-/m1/s 1; SUKOCHXFOBSBBB-MMXJFWRNSA-N |
CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C @@H]2C[C@H]3[C@@H](C2)OC(=O)N3)O)S(=O)(= O)c4ccc(cc4)OC; COc1ccc(cc1)[S](=O)(=O)N (CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[C H]3C[CH]4NC(=O)O[CH]4C3; COc1ccc(cc1)[S] (=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cccc c2)NC(=O)O[C@@H]3C[C@@H]4NC(=O)O[C@@H]4C 3; O(c1ccc(cc1)S(=O)(N(CC(C)C)CC(O)C(NC( OC3CC2OC(=O)NC2C3)=O)Cc4ccccc4)=O)C; CC( C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CC3C(C2)OC( =O)N3)O)S(=O)(=O)c4ccc(cc4)OC |
(3aS,5R,6aR)-2-oxohexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate |
| 29154 | J0T | 2 | C25 H26 F2 N6 O5 S | InChI=1S/C25H26F2N6O5S/c2 6-16-5-1-3-14(7-16)19-10- 32(30-28-19)9-18(35)13-39 -25-24(37)22(23(36)21(12- 34)38-25)33-11-20(29-31-3 3)15-4-2-6-17(27)8-15/h1- 8,10-11,18,21-25,34-37H,9 ,12-13H2/t18-,21-,22+,23+ ,24-,25+/m1/s1; QSKQHLBUOMOHKU-LAMOWGQJSA-N |
c1cc(cc(c1)F)c2cn(nn2)CC(CSC3C(C(C(C(O3) CO)O)n4cc(nn4)c5cccc(c5)F)O)O; OC[C@H]1O [C@@H](SC[C@H](O)Cn2cc(nn2)c3cccc(F)c3)[ C@H](O)[C@H]([C@H]1O)n4cc(nn4)c5cccc(F)c 5; c1cc(cc(c1)F)c2cn(nn2)C[C@H](CS[C@H]3 [C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn 4)c5cccc(c5)F)O)O; OC[CH]1O[CH](SC[CH](O )Cn2cc(nn2)c3cccc(F)c3)[CH](O)[CH]([CH]1 O)n4cc(nn4)c5cccc(F)c5 |
(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{R})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol |
| 29155 | J0U CHEMBL453641 ZINC000014711629 |
2 | C26 H30 O6 | InChI=1S/C26H30O6/c1-14(2 )6-7-16(15(3)4)10-19-21(2 9)12-24(31-5)25-22(30)13- 23(32-26(19)25)18-9-8-17( 27)11-20(18)28/h6,8-9,11- 12,16,23,27-29H,3,7,10,13 H2,1-2,4-5H3/t16-,23+/m1/ s1; LTTQKYMNTNISSZ-MWTRTKDXSA-N |
COc1cc(O)c(C[C@@H](CC=C(C)C)C(C)=C)c2O[C @@H](CC(=O)c12)c3ccc(O)cc3O; CC(=CCC(Cc1 c(cc(c2c1OC(CC2=O)c3ccc(cc3O)O)OC)O)C(=C )C)C; CC(=CC[C@H](Cc1c(cc(c2c1O[C@@H](CC 2=O)c3ccc(cc3O)O)OC)O)C(=C)C)C; COc1cc(O )c(C[CH](CC=C(C)C)C(C)=C)c2O[CH](CC(=O)c 12)c3ccc(O)cc3O |
(2S)-2-[2,4-bis(oxidanyl)phenyl]-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-yl-hex-4-enyl]-7-oxidanyl-2,3-dihydrochromen-4-one; Kurarinone |
| 29156 | J0V CHEMBL1621346 ZINC000006069214 |
4 | C19 H18 O6 S | InChI=1S/C19H18O6S/c1-9-1 3-15(20)16(21)14-10-5-4-8 -19(2,3)12(10)7-6-11(14)1 7(13)25-18(9)26(22,23)24/ h6-7H,4-5,8H2,1-3H3,(H,22 ,23,24); UJCACMLMPLLRGW-UHFFFAOYSA-N |
Cc1c2c(oc1S(=O)(=O)O)-c3ccc4c(c3C(=O)C2= O)CCCC4(C)C; c3c4c1c(c(C)c(o1)S(=O)(=O)O )C(=O)C(=O)c4c2c(C(C)(CCC2)C)c3; Cc1c(oc 2c3ccc4c(CCCC4(C)C)c3C(=O)C(=O)c12)[S](O )(=O)=O |
1,6,6-trimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-2-sulfonic acid |
| 29157 | J0W CHEMBL3774494 ZINC000263621176 |
1 | C23 H27 N O3 | InChI=1S/C23H27NO3/c1-16( 2)15-24-13-12-18-14-20(25 )9-10-21(18)23(24,3)19-7- 4-17(5-8-19)6-11-22(26)27 /h4-11,14,16,25H,12-13,15 H2,1-3H3,(H,26,27)/b11-6+ /t23-/m1/s1; WIYPHWOCUFWQTJ-ZWPAVUJESA-N |
CC(C)CN1CCc2cc(ccc2[C@@]1(C)c3ccc(cc3)/C =C/C(=O)O)O; CC(C)CN1CCc2cc(O)ccc2[C@@]1 (C)c3ccc(\C=C\C(O)=O)cc3; CC(C)CN1CCc2cc (O)ccc2[C]1(C)c3ccc(C=CC(O)=O)cc3; CC(C) CN1CCc2cc(ccc2C1(C)c3ccc(cc3)C=CC(=O)O)O |
(E)-3-[4-(6-HYDROXY-2-ISOBUTYL-1-METHYL-3,4-DIHYDROISOQUINOLIN-1-YL)PHENYL]PROP-2-ENOIC ACID |
| 29158 | J0X | 0 | C11 H16 N3 O9 P | InChI=1S/C11H16N3O9P/c15- 6-3-9(23-7(6)5-22-24(19,2 0)21)14-2-1-8(13-11(14)18 )12-4-10(16)17/h1-2,6-7,9 ,15H,3-5H2,(H,16,17)(H,12 ,13,18)(H2,19,20,21)/t6-, 7+,9+/m0/s1; QYPVHBKFTXARRD-LKEWCRSYSA-N |
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C =CC(=NC2=O)NCC(O)=O; C1[C@@H]([C@H](O[C@ H]1N2C=CC(=NC2=O)NCC(=O)O)COP(=O)(O)O)O; O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC( =NC2=O)NCC(O)=O; C1C(C(OC1N2C=CC(=NC2=O) NCC(=O)O)COP(=O)(O)O)O |
2-[[2-oxidanylidene-1-[(2R,4S,5R)-4-oxidanyl-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidin-4-yl]amino]ethanoic acid |
| 29159 | J0Y CHEMBL4435744 |
1 | C17 H11 F7 N2 O3 | InChI=1S/C17H11F7N2O3/c18 -10-5-9(6-11(19)12(10)20) 7-1-3-8(4-2-7)13(15(27)26 -29)25-16(28)14(21)17(22, 23)24/h1-6,13-14,29H,(H,2 5,28)(H,26,27)/t13-,14-/m 1/s1; RMDXUADAMJFUFR-ZIAGYGMSSA-N |
c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=O)NO)NC( =O)C(C(F)(F)F)F; ONC(=O)[C@H](NC(=O)[C@@ H](F)C(F)(F)F)c1ccc(cc1)c2cc(F)c(F)c(F)c 2; FC(F)(F)C(F)C(=O)NC(C(=O)NO)c1ccc(cc1 )c2cc(F)c(c(c2)F)F; c1cc(ccc1c2cc(c(c(c2 )F)F)F)[C@H](C(=O)NO)NC(=O)[C@H](C(F)(F) F)F; ONC(=O)[CH](NC(=O)[CH](F)C(F)(F)F)c 1ccc(cc1)c2cc(F)c(F)c(F)c2 |
(2R)-2,3,3,3-tetrafluoro-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]propanamide |
| 29160 | J0Z CHEMBL1233714 ZINC000000157134 |
3 | C9 H10 O2 | InChI=1S/C9H10O2/c1-8(10) 11-7-9-5-3-2-4-6-9/h2-6H, 7H2,1H3; QUKGYYKBILRGFE-UHFFFAOYSA-N |
CC(=O)OCc1ccccc1; O=C(OCc1ccccc1)C | benzyl acetate |
| 29161 | J10 | 5 | C16 H26 O2 | InChI=1S/C16H26O2/c1-13(2 )8-6-9-14(3)10-7-11-15(4) 12-16(17)18-5/h8,10,12H,6 -7,9,11H2,1-5H3/b14-10?,1 5-12-; NWKXNIPBVLQYAB-JOIZPYPQSA-N |
CC(=CCCC(=CCCC(=CC(=O)OC)C)C)C; COC(=O)C =C(C)CCC=C(C)CCC=C(C)C; COC(=O)\C=C(\C)C C\C=C(/C)CCC=C(C)C |
Methyl farnesoate; (2E,6E)-Methyl 3,7,11-trimethyldodeca-2,6,10-trienoate |
| 29162 | J11 CHEMBL1233715 ZINC000040943287 |
6 | C21 H30 F N5 | InChI=1S/C21H30FN5/c1-15- 9-19(27-21(23)10-15)12-17 -13-25-14-20(17)26-8-7-24 -6-5-16-3-2-4-18(22)11-16 /h2-4,9-11,17,20,24-26H,5 -8,12-14H2,1H3,(H2,23,27) /t17-,20-/m0/s1; PUOKPLCASUFBAN-PXNSSMCTSA-N |
Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCCc3cccc (F)c3)c1; Cc1cc(nc(c1)N)C[C@H]2CNC[C@@H] 2NCCNCCc3cccc(c3)F; Cc1cc(N)nc(C[CH]2CNC [CH]2NCCNCCc3cccc(F)c3)c1; Fc1cccc(c1)CC NCCNC2C(CNC2)Cc3nc(N)cc(c3)C; Cc1cc(nc(c 1)N)CC2CNCC2NCCNCCc3cccc(c3)F |
N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine; N1-{(3'R,4'S)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride |
| 29163 | J12 DB03524 ZINC000058639008 |
6 | C29 H43 N5 O8 S | InChI=1S/C29H43N5O8S/c30- 5-2-7-33-9-11-34(12-10-33 )8-3-6-31-28(40)19-14-20( 32-24(36)17-22-4-1-13-43- 22)16-21(15-19)41-29-27(3 9)26(38)25(37)23(18-35)42 -29/h1,4,13-16,23,25-27,2 9,35,37-39H,2-3,5-12,17-1 8,30H2,(H,31,40)(H,32,36) /t23-,25+,26+,27-,29+/m1/ s1; ZIXIINLBMSXOQV-ADWZMSLQSA-N |
c1cc(sc1)CC(=O)Nc2cc(cc(c2)O[C@@H]3[C@@H ]([C@H]([C@H]([C@H](O3)CO)O)O)O)C(=O)NCC CN4CCN(CC4)CCCN; O=C(Nc3cc(C(=O)NCCCN1CC N(CCCN)CC1)cc(OC2OC(CO)C(O)C(O)C2O)c3)Cc 4sccc4; c1cc(sc1)CC(=O)Nc2cc(cc(c2)OC3C( C(C(C(O3)CO)O)O)O)C(=O)NCCCN4CCN(CC4)CCC N; NCCCN1CCN(CCCNC(=O)c2cc(NC(=O)Cc3sccc 3)cc(O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C @H]4O)c2)CC1; NCCCN1CCN(CCCNC(=O)c2cc(NC (=O)Cc3sccc3)cc(O[CH]4O[CH](CO)[CH](O)[C H](O)[CH]4O)c2)CC1 |
N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-(2-THIOPHEN-2-YL-ACETYLAMINO)-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE |
| 29164 | J13 | 1 | C15 H26 N4 O7 | InChI=1S/C15H26N4O7/c16-1 9-17-7-5-3-1-2-4-6-8(20)1 8-10-9(15(25)26)11(21)13( 23)14(24)12(10)22/h9-14,2 1-24H,1-7H2,(H,18,20)(H,2 5,26)/t9-,10+,11+,12-,13- ,14-/m0/s1; BTDXZNFDEBZDRR-KTEZLCCFSA-N |
C1(C(C(C(C(C1)O)O)O)C(=O)[O-])NC(=O)CCCC CCCN=[N+]=[N-]; C(CCCC(=O)NC1C(C(C(C(C1O )O)O)O)C(=O)O)CCCN=[N+]=[N-]; C(CCCC(=O) N[C@@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1 O)O)O)O)C(=O)O)CCCN=[N+]=[N-]; O[CH]1[CH ](O)[CH](O)[CH]([CH](NC(=O)CCCCCCCN=[N+] =[N-])[CH]1O)C(O)=O; O[C@@H]1[C@@H](O)[C @H](O)[C@H]([C@@H](NC(=O)CCCCCCCN=[N+]=[ N-])[C@@H]1O)C(O)=O |
(1S,2R,3R,4S,6S)-6-[(8-azidooctanoyl)amino]-2,3,4-trihydroxycyclohexane-1-carboxylate |
| 29165 | J14 CHEMBL1233717 ZINC000040943289 |
6 | C21 H30 F N5 | InChI=1S/C21H30FN5/c1-15- 9-19(27-21(23)10-15)12-17 -13-25-14-20(17)26-8-7-24 -6-5-16-3-2-4-18(22)11-16 /h2-4,9-11,17,20,24-26H,5 -8,12-14H2,1H3,(H2,23,27) /t17-,20-/m1/s1; PUOKPLCASUFBAN-YLJYHZDGSA-N |
Cc1cc(N)nc(C[CH]2CNC[CH]2NCCNCCc3cccc(F) c3)c1; Fc1cccc(c1)CCNCCNC2C(CNC2)Cc3nc(N )cc(c3)C; Cc1cc(N)nc(C[C@@H]2CNC[C@H]2NC CNCCc3cccc(F)c3)c1; Cc1cc(nc(c1)N)C[C@@H ]2CNC[C@H]2NCCNCCc3cccc(c3)F; Cc1cc(nc(c 1)N)CC2CNCC2NCCNCCc3cccc(c3)F |
N-{(3S,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine; N1-{(3'S,4'R)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride |
| 29166 | J15 DB03235 ZINC000058639010 |
3 | C23 H37 N5 O9 | InChI=1S/C23H37N5O9/c24-3 -1-5-26-7-9-27(10-8-26)6- 2-4-25-22(33)15-11-16(28( 34)35)13-17(12-15)36-23-2 1(32)20(31)19(30)18(14-29 )37-23/h11-13,18-21,23,29 -32H,1-10,14,24H2,(H,25,3 3)/t18-,19+,20+,21-,23+/m 1/s1; UEIGEWJJVQHIAX-MKQKURRLSA-N |
c1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO) O)O)O)C(=O)NCCCN3CCN(CC3)CCCN; [O-][N+]( =O)c3cc(OC1OC(C(O)C(O)C1O)CO)cc(C(=O)NCC CN2CCN(CCCN)CC2)c3; c1c(cc(cc1[N+](=O)[O -])O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)C O)O)O)O)C(=O)NCCCN3CCN(CC3)CCCN; NCCCN1C CN(CCCNC(=O)c2cc(O[CH]3O[CH](CO)[CH](O)[ CH](O)[CH]3O)cc(c2)[N+]([O-])=O)CC1; NCC CN1CCN(CCCNC(=O)c2cc(O[C@H]3O[C@H](CO)[C @H](O)[C@H](O)[C@H]3O)cc(c2)[N+]([O-])=O )CC1 |
N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-NITRO-5-(GALACTOPYRANOSYL)-ALPHA-BENZAMIDE |
| 29167 | J18 | 2 | C30 H33 F3 N2 O3 S | InChI=1S/C30H33F3N2O3S/c1 -20-8-7-9-24(21(20)2)22-1 2-14-23(15-13-22)29-26-18 -34(16-5-6-17-35(26)27(29 )19-36)39(37,38)28-11-4-3 -10-25(28)30(31,32)33/h3- 4,7-15,26-27,29,36H,5-6,1 6-19H2,1-2H3/t26-,27+,29- /m0/s1; OOPXWKPIZJCPGQ-GKRYNVPLSA-N |
Cc1cccc(c1C)c2ccc(cc2)[C@@H]3[C@@H](CO)N 4CCCCN(C[C@@H]34)[S](=O)(=O)c5ccccc5C(F) (F)F; Cc1cccc(c1C)c2ccc(cc2)C3C4CN(CCCCN 4C3CO)S(=O)(=O)c5ccccc5C(F)(F)F; Cc1cccc (c1C)c2ccc(cc2)[C@H]3[C@@H]4CN(CCCCN4[C@ @H]3CO)S(=O)(=O)c5ccccc5C(F)(F)F; Cc1ccc c(c1C)c2ccc(cc2)[CH]3[CH](CO)N4CCCCN(C[C H]34)[S](=O)(=O)c5ccccc5C(F)(F)F; c5(c1c (c(C)ccc1)C)ccc(C2C(CO)N3CCCCN(CC23)S(c4 c(C(F)(F)F)cccc4)(=O)=O)cc5 |
[(8R,9S,10S)-9-(2',3'-dimethyl[1,1'-biphenyl]-4-yl)-6-{[2-(trifluoromethyl)phenyl]sulfonyl}-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol |
| 29168 | J19 ZINC000017197783 |
1 | C17 H13 Cl N2 O3 S | InChI=1S/C17H13ClN2O3S/c1 -23-14-8-10(6-7-13(14)21) 9-15-16(22)20-17(24-15)19 -12-5-3-2-4-11(12)18/h2-9 ,21H,1H3,(H,19,20,22)/b15 -9-; CEYSJUACBKYCKN-DHDCSXOGSA-N |
COc1cc(ccc1O)C=C2SC(NC2=O)=Nc3ccccc3Cl; Clc3ccccc3\N=C1/S/C(C(=O)N1)=C\c2ccc(O)c (OC)c2; COc1cc(ccc1O)/C=C/2SC(NC/2=O)=Nc 3ccccc3Cl; COc1cc(ccc1O)/C=C\2/C(=O)N/C( =N/c3ccccc3Cl)/S2; COc1cc(ccc1O)C=C2C(=O )NC(=Nc3ccccc3Cl)S2 |
(2Z,5Z)-2-[(2-chlorophenyl)imino]-5-(4-hydroxy-3-methoxybenzylidene)-1,3-thiazolidin-4-one |
| 29169 | J1A CHEMBL1928284 ZINC000082149829 |
1 | C24 H32 N12 O4 S | InChI=1S/C24H32N12O4S/c25 -19-15-21(30-10-29-19)36( 11-31-15)23-18(38)17(37)1 4(40-23)9-41-13-1-4-35(5- 2-13)6-3-27-7-12-8-28-20- 16(32-12)22(39)34-24(26)3 3-20/h8,10-11,13-14,17-18 ,23,27,37-38H,1-7,9H2,(H2 ,25,29,30)(H3,26,28,33,34 ,39)/t14-,17-,18-,23-/m1/ s1; KWIHONXLDHOYOZ-YMYXXHFHSA-N |
c1c(nc2c(n1)N=C(NC2=O)N)CNCCN3CCC(CC3)SC C4C(C(C(O4)n5cnc6c5ncnc6N)O)O; NC1=Nc2nc c(CNCCN3CCC(CC3)SC[C@H]4O[C@H]([C@H](O)[ C@@H]4O)n5cnc6c(N)ncnc56)nc2C(=O)N1; NC1 =Nc2ncc(CNCCN3CCC(CC3)SC[CH]4O[CH]([CH]( O)[CH]4O)n5cnc6c(N)ncnc56)nc2C(=O)N1; O= C2NC(=Nc1ncc(nc12)CNCCN6CCC(SCC5OC(n4cnc 3c(ncnc34)N)C(O)C5O)CC6)N; c1c(nc2c(n1)N =C(NC2=O)N)CNCCN3CCC(CC3)SC[C@@H]4[C@H]( [C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O |
5'-S-[1-(2-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine |
| 29170 | J1B ZINC000098209033 |
1 | C26 H38 N12 O4 S | InChI=1S/C26H38N12O4S/c1- 26(2)15(33-17-21(36-26)34 -25(28)35-23(17)41)9-29-5 -8-37-6-3-13(4-7-37)43-10 -14-18(39)19(40)24(42-14) 38-12-32-16-20(27)30-11-3 1-22(16)38/h11-14,18-19,2 4,29,39-40H,3-10H2,1-2H3, (H2,27,30,31)(H4,28,34,35 ,36,41)/t14-,18-,19-,24-/ m1/s1; SQZWJXDKQKNJEE-KYKAGHOCSA-N |
CC1(C)NC2=C(N=C1CNCCN3CCC(CC3)SC[CH]4O[C H]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)C(=O)N C(=N2)N; O=C2NC(=NC=1NC(C(=NC=12)CNCCN6C CC(SCC5OC(n4cnc3c(ncnc34)N)C(O)C5O)CC6)( C)C)N; CC1(C(=NC2=C(N1)N=C(NC2=O)N)CNCCN 3CCC(CC3)SC[C@@H]4[C@H]([C@H]([C@@H](O4) n5cnc6c5ncnc6N)O)O)C; CC1(C)NC2=C(N=C1CN CCN3CCC(CC3)SC[C@H]4O[C@H]([C@H](O)[C@@H ]4O)n5cnc6c(N)ncnc56)C(=O)NC(=N2)N; CC1( C(=NC2=C(N1)N=C(NC2=O)N)CNCCN3CCC(CC3)SC C4C(C(C(O4)n5cnc6c5ncnc6N)O)O)C |
5'-S-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine |
| 29171 | J1C CHEMBL1928285 ZINC000073198734 |
1 | C26 H36 N12 O5 S | InChI=1S/C26H36N12O5S/c1- 26(2)18(33-15-20(36-26)34 -25(28)35-22(15)41)23(42) 29-5-8-37-6-3-12(4-7-37)4 4-9-13-16(39)17(40)24(43- 13)38-11-32-14-19(27)30-1 0-31-21(14)38/h10-13,16-1 7,24,39-40H,3-9H2,1-2H3,( H,29,42)(H2,27,30,31)(H4, 28,34,35,36,41)/t13-,16-, 17-,24-/m1/s1; LXHMIPYFQUZUMS-FUKGTJLDSA-N |
CC1(C)NC2=C(N=C1C(=O)NCCN3CCC(CC3)SC[CH] 4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)C( =O)NC(=N2)N; CC1(C(=NC2=C(N1)N=C(NC2=O)N )C(=O)NCCN3CCC(CC3)SCC4C(C(C(O4)n5cnc6c5 ncnc6N)O)O)C; CC1(C(=NC2=C(N1)N=C(NC2=O) N)C(=O)NCCN3CCC(CC3)SC[C@@H]4[C@H]([C@H] ([C@@H](O4)n5cnc6c5ncnc6N)O)O)C; CC1(C)N C2=C(N=C1C(=O)NCCN3CCC(CC3)SC[C@H]4O[C@H ]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)C(=O )NC(=N2)N; O=C2NC(=NC=1NC(C(=NC=12)C(=O) NCCN6CCC(SCC5OC(n4cnc3c(ncnc34)N)C(O)C5O )CC6)(C)C)N |
5'-S-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)carbonyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine |
| 29172 | J1D CHEMBL2046607 ZINC000084758446 |
2 | C23 H30 N12 O8 S | InChI=1S/C23H30N12O8S/c1- 23(2)15(31-12-17(34-23)32 -22(25)33-19(12)39)20(40) 27-5-10(36)26-3-4-44(41,4 2)6-9-13(37)14(38)21(43-9 )35-8-30-11-16(24)28-7-29 -18(11)35/h7-9,13-14,21,3 7-38H,3-6H2,1-2H3,(H,26,3 6)(H,27,40)(H2,24,28,29)( H4,25,32,33,34,39)/t9-,13 -,14-,21-/m1/s1; QCWCABDSXQYDST-GWKRVTOESA-N |
CC1(C)NC2=C(N=C1C(=O)NCC(=O)NCC[S](=O)(= O)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)nc nc45)C(=O)NC(=N2)N; CC1(C(=NC2=C(N1)N=C( NC2=O)N)C(=O)NCC(=O)NCCS(=O)(=O)CC3C(C(C (O3)n4cnc5c4ncnc5N)O)O)C; CC1(C)NC2=C(N= C1C(=O)NCC(=O)NCC[S](=O)(=O)C[C@H]3O[C@H ]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(=O )NC(=N2)N; CC1(C(=NC2=C(N1)N=C(NC2=O)N)C (=O)NCC(=O)NCCS(=O)(=O)C[C@@H]3[C@H]([C@ H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)C; O=C2N C(=NC=1NC(C(=NC=12)C(=O)NCC(=O)NCCS(=O)( =O)CC5OC(n4cnc3c(ncnc34)N)C(O)C5O)(C)C)N |
5'-{[2-({N-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)carbonyl]glycyl}amino)ethyl]sulfonyl}-5'-deoxyadenosine |
| 29173 | J1E | 2 | C25 H26 F2 N6 O5 S | InChI=1S/C25H26F2N6O5S/c2 6-16-5-1-3-14(7-16)19-10- 32(30-28-19)9-18(35)13-39 -25-24(37)22(23(36)21(12- 34)38-25)33-11-20(29-31-3 3)15-4-2-6-17(27)8-15/h1- 8,10-11,18,21-25,34-37H,9 ,12-13H2/t18-,21+,22-,23- ,24+,25-/m0/s1; QSKQHLBUOMOHKU-BFBBIWCXSA-N |
c1cc(cc(c1)F)c2cn(nn2)CC(CSC3C(C(C(C(O3) CO)O)n4cc(nn4)c5cccc(c5)F)O)O; c1cc(cc(c 1)F)c2cn(nn2)C[C@@H](CS[C@H]3[C@@H]([C@H ]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cccc(c5 )F)O)O; OC[C@H]1O[C@@H](SC[C@@H](O)Cn2cc (nn2)c3cccc(F)c3)[C@H](O)[C@H]([C@H]1O)n 4cc(nn4)c5cccc(F)c5; OC[CH]1O[CH](SC[CH] (O)Cn2cc(nn2)c3cccc(F)c3)[CH](O)[CH]([CH ]1O)n4cc(nn4)c5cccc(F)c5 |
(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{S})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol |
| 29174 | J1F | 1 | C24 H32 N13 O10 P | InChI=1S/C24H32N13O10P/c1 -24(2)16(32-13-18(35-24)3 3-23(26)34-20(13)42)21(43 )28-4-11(39)36(8-48(44,45 )46)5-10(38)27-3-9-14(40) 15(41)22(47-9)37-7-31-12- 17(25)29-6-30-19(12)37/h6 -7,9,14-15,22,40-41H,3-5, 8H2,1-2H3,(H,27,38)(H,28, 43)(H2,25,29,30)(H2,44,45 ,46)(H4,26,33,34,35,42)/t 9-,14-,15-,22-/m1/s1; IHZBIHWJVSGIOO-MDNHXVGFSA-N |
CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCC(=O) N(CC(=O)NCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O) CP(=O)(O)O)C; C(N(CC(NCC3C(C(C(n2cnc1c(n cnc12)N)O3)O)O)=O)C(=O)CNC(C=5C(C)(C)NC4 =C(C(=O)NC(=N4)N)N=5)=O)P(O)(O)=O; CC1(C (=NC2=C(N1)N=C(NC2=O)N)C(=O)NCC(=O)N(CC( =O)NC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5 c4ncnc5N)O)O)CP(=O)(O)O)C; CC1(C)NC2=C(N =C1C(=O)NCC(=O)N(CC(=O)NC[C@H]3O[C@H]([C @H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C[P](O)( O)=O)C(=O)NC(=N2)N; CC1(C)NC2=C(N=C1C(=O )NCC(=O)N(CC(=O)NC[CH]3O[CH]([CH](O)[CH] 3O)n4cnc5c(N)ncnc45)C[P](O)(O)=O)C(=O)NC (=N2)N |
((2-(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carboxamido)-N-(2-((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)amino)-2-oxoethyl)acetamido)methyl)phosphonic acid; 5'-{[N-(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)glycyl-N-(phosphonomethyl)glycyl]amino}-5'-deoxyadenosine |
| 29175 | J1G | 1 | C20 H19 F3 N2 O3 | InChI=1S/C20H19F3N2O3/c21 -15-9-14(10-16(22)17(15)2 3)11-5-7-12(8-6-11)18(20( 27)25-28)24-19(26)13-3-1- 2-4-13/h5-10,13,18,28H,1- 4H2,(H,24,26)(H,25,27)/t1 8-/m1/s1; IJAKDBBGOMXMQH-GOSISDBHSA-N |
c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=O)NO)NC( =O)C3CCCC3; ONC(=O)[CH](NC(=O)C1CCCC1)c2 ccc(cc2)c3cc(F)c(F)c(F)c3; ONC(=O)[C@H]( NC(=O)C1CCCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c 3; c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O )NO)NC(=O)C3CCCC3; N(C(c1ccc(cc1)c2cc(c( c(c2)F)F)F)C(=O)NO)C(=O)C3CCCC3 |
N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]cyclopentanecarboxamide |
| 29176 | J1H CHEMBL4453237 |
1 | C44 H48 Cl N6 O7 S2 | InChI=1S/C44H47ClN6O7S2/c 1-51(2,30-43(52)53)27-22- 36(31-59-38-9-4-3-5-10-38 )46-41-21-20-39(28-42(41) 50(55)56)60(57,58)47-44(5 4)33-14-18-37(19-15-33)49 -25-23-48(24-26-49)29-34- 8-6-7-11-40(34)32-12-16-3 5(45)17-13-32/h3-21,28,36 ,46H,22-27,29-31H2,1-2H3, (H-,47,52,53,54)/p+1/t36- /m1/s1; RWBVZZCFXRVCAC-PSXMRANNSA-O |
C[N+](C)(CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N +]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4 CCN(CC4)Cc5ccccc5c6ccc(Cl)cc6)CC(O)=O; C [N+](C)(CC[CH](CSc1ccccc1)Nc2ccc(cc2[N+] ([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CC N(CC4)Cc5ccccc5c6ccc(Cl)cc6)CC(O)=O; C[N +](C)(CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]( =O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(C C4)Cc5ccccc5c6ccc(cc6)Cl)CC(=O)O; C[N+]( C)(CCC(CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-] )S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5c cccc5c6ccc(cc6)Cl)CC(=O)O |
[(3~{R})-3-[[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]carbonylsulfamoyl]-2-nitro-phenyl]amino]-4-phenylsulfanyl-butyl]-(2-hydroxy-2-oxoethyl)-dimethyl-azanium |
| 29177 | J1I | 2 | C24 H35 N12 O8 P S | InChI=1S/C24H35N12O8PS/c1 -24(2)16(31-13-18(34-24)3 2-23(26)33-20(13)39)21(40 )27-3-4-35(10-45(41,42)43 )5-6-46-7-11-14(37)15(38) 22(44-11)36-9-30-12-17(25 )28-8-29-19(12)36/h8-9,11 ,14-15,22,37-38H,3-7,10H2 ,1-2H3,(H,27,40)(H2,25,28 ,29)(H2,41,42,43)(H4,26,3 2,33,34,39)/t11-,14-,15-, 22-/m1/s1; LNONYTMYGAJODO-HUYKWJOFSA-N |
CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCCN(CC SC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4n cnc5N)O)O)CP(=O)(O)O)C; CC1(C(=NC2=C(N1) N=C(NC2=O)N)C(=O)NCCN(CCSCC3C(C(C(O3)n4c nc5c4ncnc5N)O)O)CP(=O)(O)O)C; CC1(C)NC2= C(N=C1C(=O)NCCN(CCSC[CH]3O[CH]([CH](O)[C H]3O)n4cnc5c(N)ncnc45)C[P](O)(O)=O)C(=O) NC(=N2)N; CC1(C)NC2=C(N=C1C(=O)NCCN(CCSC [C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N) ncnc45)C[P](O)(O)=O)C(=O)NC(=N2)N; NC=1N C(=O)C=2N=C(C(C)(NC=2N=1)C)C(=O)NCCN(CCS CC5OC(n4cnc3c(ncnc34)N)C(O)C5O)CP(O)(O)= O |
5'-S-{2-[{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}(phosphonomethyl)amino]ethyl}-5'-thioadenosine; (((2-(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carboxamido)ethyl)(2-((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)thio)ethyl)amino)methyl)phosphonic acid |
| 29178 | J1J ZINC000263621290 |
1 | C25 H30 N6 O4 | InChI=1S/C25H30N6O4/c26-2 5(27)29-12-6-2-5-11-28-24 (35)20(13-16-7-3-1-4-8-16 )31-23(34)17-9-10-19-18(1 4-17)21(32)15-22(33)30-19 /h1,3-4,7-10,14-15,20H,2, 5-6,11-13H2,(H,28,35)(H,3 1,34)(H4,26,27,29)(H2,30, 32,33)/t20-/m0/s1; YNWDUXLTOPXBFU-FQEVSTJZSA-N |
NC(N)=NCCCCCNC(=O)[CH](Cc1ccccc1)NC(=O)c 2ccc3NC(=O)C=C(O)c3c2; O=C(NCCCCC/N=C(\N )N)C(NC(=O)c2ccc1c(C(O)=CC(=O)N1)c2)Cc3c cccc3; c1ccc(cc1)CC(C(=O)NCCCCCN=C(N)N)N C(=O)c2ccc3c(c2)C(=CC(=O)N3)O; c1ccc(cc1 )C[C@@H](C(=O)NCCCCCN=C(N)N)NC(=O)c2ccc3 c(c2)C(=CC(=O)N3)O; NC(N)=NCCCCCNC(=O)[C @H](Cc1ccccc1)NC(=O)c2ccc3NC(=O)C=C(O)c3 c2 |
N-[(2S)-1-({5-[(diaminomethylidene)amino]pentyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide |
| 29179 | J1K | 20 | C10 H11 N O4 | InChI=1S/C10H11NO4/c12-6- 5-11-9(13)7-1-3-8(4-2-7)1 0(14)15/h1-4,12H,5-6H2,(H ,11,13)(H,14,15); HGTVOBHNUAVYMK-UHFFFAOYSA-N |
OCCNC(=O)c1ccc(cc1)C(O)=O; c1cc(ccc1C(=O )NCCO)C(=O)O |
4-(2-hydroxyethylcarbamoyl)benzoic acid |
| 29180 | J1L CHEMBL4780649 |
1 | C27 H36 N12 O9 S | InChI=1S/C27H36N12O9S/c1- 27(2)18(34-15-20(37-27)35 -26(29)36-22(15)42)23(43) 30-4-6-38-5-3-11(7-12(38) 25(44)45)49(46,47)8-13-16 (40)17(41)24(48-13)39-10- 33-14-19(28)31-9-32-21(14 )39/h9-13,16-17,24,40-41H ,3-8H2,1-2H3,(H,30,43)(H, 44,45)(H2,28,31,32)(H4,29 ,35,36,37,42)/t11-,12-,13 -,16-,17-,24-/m1/s1; LIEKVCRXNQELKW-NERDUYAPSA-N |
CC1(C)NC2=C(N=C1C(=O)NCCN3CC[C@H](C[C@@H ]3C(O)=O)[S](=O)(=O)C[C@H]4O[C@H]([C@H]( O)[C@@H]4O)n5cnc6c(N)ncnc56)C(=O)NC(=N2) N; CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCCN 3CCC(CC3C(=O)O)S(=O)(=O)CC4C(C(C(O4)n5cn c6c5ncnc6N)O)O)C; CC1(C)NC2=C(N=C1C(=O)N CCN3CC[CH](C[CH]3C(O)=O)[S](=O)(=O)C[CH] 4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)C( =O)NC(=N2)N; C(O)(C4CC(S(CC1C(O)C(C(O1)n 2cnc3c2ncnc3N)O)(=O)=O)CCN4CCNC(C=6C(C)( C)NC=5N=C(NC(C=5N=6)=O)N)=O)=O; CC1(C(=N C2=C(N1)N=C(NC2=O)N)C(=O)NCCN3CC[C@H](C[ C@@H]3C(=O)O)S(=O)(=O)C[C@@H]4[C@H]([C@H ]([C@@H](O4)n5cnc6c5ncnc6N)O)O)C |
5'-{[(2R,4R)-1-{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}-2-carboxypiperidin-4-yl]sulfonyl}-5'-deoxyadenosine |
| 29181 | J1M | 1 | C24 H26 N2 O6 S | InChI=1S/C24H26N2O6S/c1-2 4(23(28)25-29,33(2,30)31) 13-15-26-14-12-20(16-22(2 6)27)19-8-10-21(11-9-19)3 2-17-18-6-4-3-5-7-18/h3-1 2,14,16,29H,13,15,17H2,1- 2H3,(H,25,28)/t24-/m0/s1; QNBNKNVSGBGVPV-DEOSSOPVSA-N |
C[C](CCN1C=CC(=CC1=O)c2ccc(OCc3ccccc3)cc 2)(C(=O)NO)[S](C)(=O)=O; C[C@](CCN1C=CC( =CC1=O)c2ccc(cc2)OCc3ccccc3)(C(=O)NO)S(= O)(=O)C; C[C@](CCN1C=CC(=CC1=O)c2ccc(OCc 3ccccc3)cc2)(C(=O)NO)[S](C)(=O)=O; CC(CC N1C=CC(=CC1=O)c2ccc(cc2)OCc3ccccc3)(C(=O )NO)S(=O)(=O)C; c1(ccc(cc1)OCc2ccccc2)C= 3C=CN(CCC(C(NO)=O)(C)S(C)(=O)=O)C(C=3)=O |
(2S)-4-{4-[4-(benzyloxy)phenyl]-2-oxopyridin-1(2H)-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide |
| 29182 | J1N | 1 | C17 H17 N3 O3 S | InChI=1S/C17H17N3O3S/c1-2 -12-13(10-6-4-3-5-7-10)14 -15(18-9-19-16(14)24-12)2 0-11(8-21)17(22)23/h3-7,9 ,11,21H,2,8H2,1H3,(H,22,2 3)(H,18,19,20)/t11-/m1/s1; GHVRRAAYQDILFM-LLVKDONJSA-N |
CCc1c(c2c(ncnc2s1)NC(CO)C(=O)O)c3ccccc3; CCc1sc2ncnc(N[CH](CO)C(O)=O)c2c1c3ccccc 3; CCc1sc2ncnc(N[C@H](CO)C(O)=O)c2c1c3cc ccc3 |
2-[(6-ethyl-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]-3-oxidanyl-propanoic acid |
| 29183 | J1O | 4 | C10 H20 N O8 P | InChI=1S/C10H20NO8P/c1-10 (2,6-19-20(16,17)18)8(14) 9(15)11-5-3-4-7(12)13/h8, 14H,3-6H2,1-2H3,(H,11,15) (H,12,13)(H2,16,17,18)/t8 -/m0/s1; PLUYTYOYZMZCNI-QMMMGPOBSA-N |
CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCCC(=O)O) O; CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCC CC(O)=O; CC(C)(COP(=O)(O)O)C(C(=O)NCCCC( =O)O)O; CC(C)(CO[P](O)(O)=O)[CH](O)C(=O) NCCCC(O)=O |
4-[[(2R)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]butanoic acid |
| 29184 | J1Q CHEMBL4438456 ZINC000138580052 |
1 | C30 H39 N5 O2 | InChI=1S/C30H39N5O2/c1-4- 6-16-33(17-7-5-2)30(37)27 -18-22(3)35(32-27)28-15-1 1-10-14-26(28)29(36)34-21 -24-13-9-8-12-23(24)19-25 (34)20-31/h8-15,18,25H,4- 7,16-17,19-21,31H2,1-3H3/ t25-/m0/s1; CLINUOVVDXSAST-VWLOTQADSA-N |
CCCCN(CCCC)C(=O)c1cc(C)n(n1)c2ccccc2C(=O )N3Cc4ccccc4C[CH]3CN; CCCCN(CCCC)C(=O)c1 cc(n(n1)c2ccccc2C(=O)N3Cc4ccccc4CC3CN)C; CCCCN(CCCC)C(=O)c1cc(n(n1)c2ccccc2C(=O) N3Cc4ccccc4C[C@H]3CN)C; CCCCN(CCCC)C(=O) c1cc(C)n(n1)c2ccccc2C(=O)N3Cc4ccccc4C[C@ H]3CN |
1-[2-[[(3~{S})-3-(aminomethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]phenyl]-~{N},~{N}-dibutyl-5-methyl-pyrazole-3-carboxamide |
| 29185 | J1R | 4 | C33 H37 Co N4 O4 | InChI=1S/C33H38N4O4.Co/c1 -16-20(5)32(7)33(8)21(6)1 7(2)27(37-33)14-25-19(4)2 3(10-12-31(40)41)29(35-25 )15-28-22(9-11-30(38)39)1 8(3)24(34-28)13-26(16)36- 32;/h13-15H,9-12H2,1-8H3, (H3,34,35,36,37,38,39,40, 41);/q;+2/p-1/t32-,33-;/m 1./s1; DBXMOQHUTDEXAY-ZNBLAKOKSA-M |
CC1=C(C)[C]2(C)N|3=C1C=C4N|5=C(C=c6n7[Co +]|3|5|N8=C(C=c7c(C)c6CCC(O)=O)C(=C(C)[C ]28C)C)C(=C4C)CCC(O)=O; CC1=C(C)[C@@]2(C )N|3=C1C=C4N|5=C(C=c6n7[Co+]|3|5|N8=C(C= c7c(C)c6CCC(O)=O)C(=C(C)[C@]28C)C)C(=C4C )CCC(O)=O; CC1=C([C@@]2([C@]3(C(=C(C4=[N ]3[Co+]56[N]2=C1C=C7N5C(=CC8=[N]6C(=C4)C (=C8CCC(=O)O)C)C(=C7C)CCC(=O)O)C)C)C)C)C ; CC1=C(C2(C3(C(=C(C4=[N]3[Co+]56[N]2=C1 C=C7N5C(=CC8=[N]6C(=C4)C(=C8CCC(=O)O)C)C (=C7C)CCC(=O)O)C)C)C)C)C |
(1R,19R) cobalt tetradehydrocorrin |
| 29186 | J1S | 4 | C33 H37 Co N4 O4 | InChI=1S/C33H38N4O4.Co/c1 -16-20(5)32(7)33(8)21(6)1 7(2)27(37-33)14-25-19(4)2 3(10-12-31(40)41)29(35-25 )15-28-22(9-11-30(38)39)1 8(3)24(34-28)13-26(16)36- 32;/h13-15H,9-12H2,1-8H3, (H3,34,35,36,37,38,39,40, 41);/q;+2/p-1/t32-,33-;/m 0./s1; DBXMOQHUTDEXAY-MLGYITDRSA-M |
CC1=C(C)[C]2(C)N|3=C1C=C4N|5=C(C=c6n7[Co +]|3|5|N8=C(C=c7c(C)c6CCC(O)=O)C(=C(C)[C ]28C)C)C(=C4C)CCC(O)=O; CC1=C([C@]2([C@@ ]3(C(=C(C4=[N]3[Co+]56[N]2=C1C=C7N5C(=CC 8=[N]6C(=C4)C(=C8CCC(=O)O)C)C(=C7C)CCC(= O)O)C)C)C)C)C; CC1=C(C2(C3(C(=C(C4=[N]3[ Co+]56[N]2=C1C=C7N5C(=CC8=[N]6C(=C4)C(=C 8CCC(=O)O)C)C(=C7C)CCC(=O)O)C)C)C)C)C; C C1=C(C)[C@]2(C)N|3=C1C=C4N|5=C(C=c6n7[Co +]|3|5|N8=C(C=c7c(C)c6CCC(O)=O)C(=C(C)[C @@]28C)C)C(=C4C)CCC(O)=O |
(1S,19S) cobalt tetradehydrocorrin |
| 29187 | J1T | 1 | C48 H51 F3 N4 O9 S3 | InChI=1S/C48H51F3N4O9S3/c 1-61-43-29-45-44(63-32-64 -45)28-40(43)41(30-55-20- 5-6-21-55)35-13-9-33(10-1 4-35)34-11-15-36(16-12-34 )47(56)53-67(59,60)39-17- 18-42(46(27-39)66(57,58)4 8(49,50)51)52-37(19-22-54 -23-25-62-26-24-54)31-65- 38-7-3-2-4-8-38/h2-4,7-18 ,27-29,37,41,52H,5-6,19-2 6,30-32H2,1H3,(H,53,56)/t 37-,41-/m1/s1; VYXUKAAOZUKPPQ-GXJHCLHJSA-N |
COc1cc2OCOc2cc1[C@H](CN3CCCC3)c4ccc(cc4) c5ccc(cc5)C(=O)N[S](=O)(=O)c6ccc(N[C@H]( CCN7CCOCC7)CSc8ccccc8)c(c6)[S](=O)(=O)C( F)(F)F; COc1cc2OCOc2cc1[CH](CN3CCCC3)c4c cc(cc4)c5ccc(cc5)C(=O)N[S](=O)(=O)c6ccc( N[CH](CCN7CCOCC7)CSc8ccccc8)c(c6)[S](=O) (=O)C(F)(F)F; COc1cc2c(cc1C(CN3CCCC3)c4c cc(cc4)c5ccc(cc5)C(=O)NS(=O)(=O)c6ccc(c( c6)S(=O)(=O)C(F)(F)F)NC(CCN7CCOCC7)CSc8c cccc8)OCO2; COc1cc2c(cc1[C@H](CN3CCCC3)c 4ccc(cc4)c5ccc(cc5)C(=O)NS(=O)(=O)c6ccc( c(c6)S(=O)(=O)C(F)(F)F)N[C@H](CCN7CCOCC7 )CSc8ccccc8)OCO2 |
4-[4-[(1~{R})-1-(6-methoxy-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-yl-ethyl]phenyl]-~{N}-[4-[[(2~{R})-4-morpholin-4-yl-1-phenylsulfanyl-butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-benzamide |
| 29188 | J1V | 13 | C21 H21 F3 N2 O3 | InChI=1S/C21H21F3N2O3/c22 -16-10-15(11-17(23)18(16) 24)12-6-8-13(9-7-12)19(21 (28)26-29)25-20(27)14-4-2 -1-3-5-14/h6-11,14,19,29H ,1-5H2,(H,25,27)(H,26,28) /t19-/m1/s1; FVWBWBSCYLNPGK-LJQANCHMSA-N |
ONC(=O)[CH](NC(=O)C1CCCCC1)c2ccc(cc2)c3c c(F)c(F)c(F)c3; ONC(=O)[C@H](NC(=O)C1CCC CC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3; C1C(CCC C1)C(NC(c2ccc(cc2)c3cc(c(c(c3)F)F)F)C(=O )NO)=O; c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(= O)NO)NC(=O)C3CCCCC3; c1cc(ccc1c2cc(c(c(c 2)F)F)F)[C@H](C(=O)NO)NC(=O)C3CCCCC3 |
N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]cyclohexanecarboxamide |
| 29189 | J1W ZINC000014278029 |
5 | C16 H31 Br O2 | InChI=1S/C16H31BrO2/c1-2- 3-4-5-6-7-8-9-10-11-12-13 -14-15(17)16(18)19/h15H,2 -14H2,1H3,(H,18,19)/t15-/ m1/s1; DPRAYRYQQAXQPE-OAHLLOKOSA-N |
CCCCCCCCCCCCCCC(C(=O)O)Br; CCCCCCCCCCCCC C[C@@H](Br)C(O)=O; CCCCCCCCCCCCCC[C@H](C (=O)O)Br; CCCCCCCCCCCCCC[CH](Br)C(O)=O |
2-Bromopalmitic acid |
| 29190 | J1X | 9 | C18 H12 F3 N7 O | InChI=1S/C18H12F3N7O/c19- 18(20,21)13-7-12(9-15(10- 13)28-6-2-5-22-28)17(29)2 3-14-4-1-3-11(8-14)16-24- 26-27-25-16/h1-10H,(H,23, 29)(H,24,25,26,27); ZMYXPNSTNVZUGF-UHFFFAOYSA-N |
FC(F)(F)c1cc(cc(c1)C(=O)Nc2cccc(c2)c3[nH ]nnn3)n4cccn4; C(=O)(c1cc(C(F)(F)F)cc(c1 )n2cccn2)Nc3cccc(c3)c4nnnn4; c1cc(cc(c1) NC(=O)c2cc(cc(c2)n3cccn3)C(F)(F)F)c4[nH] nnn4 |
3-(1H-pyrazol-1-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide |
| 29191 | J1Z ZINC000000165492 |
1 | C6 H4 S2 | InChI=1S/C6H4S2/c1-3-7-6- 2-4-8-5(1)6/h1-4H; VJYJJHQEVLEOFL-UHFFFAOYSA-N |
c1csc2c1scc2; s1ccc2sccc12 | thieno[3,2-b]thiophene |
| 29192 | J20 CHEMBL4460827 ZINC000209463878 |
2 | C36 H26 O5 | InChI=1S/C36H26O5/c1-40-2 9-14-7-25(8-15-29)36(26-9 -16-30(41-2)17-10-26)34-2 1-28(39)13-20-32(34)33-19 -6-24(22-37)31(35(33)36)1 8-5-23-3-11-27(38)12-4-23 /h3-4,6-17,19-22,38-39H,1 -2H3; UTTATNZIWSODLT-UHFFFAOYSA-N |
COc1ccc(cc1)C2(c3cc(ccc3-c4c2c(c(cc4)C=O )C#Cc5ccc(cc5)O)O)c6ccc(cc6)OC; COc1ccc( cc1)C2(c3ccc(OC)cc3)c4cc(O)ccc4c5ccc(C=O )c(C#Cc6ccc(O)cc6)c25 |
1-[2-(4-hydroxyphenyl)ethynyl]-9,9-bis(4-methoxyphenyl)-7-oxidanyl-fluorene-2-carbaldehyde |
| 29193 | J21 CHEMBL3309676 ZINC000098209034 |
1 | C23 H31 Br N4 O10 | InChI=1S/C23H31BrN4O10/c1 -13(29)25-10-11-38-18-12- 14(24)5-6-15(18)20(32)26- 9-3-2-4-16(21(33)34)27-23 (37)28-17(22(35)36)7-8-19 (30)31/h5-6,12,16-17H,2-4 ,7-11H2,1H3,(H,25,29)(H,2 6,32)(H,30,31)(H,33,34)(H ,35,36)(H2,27,28,37)/t16- ,17-/m0/s1; GEZLVAJRFLXCLD-IRXDYDNUSA-N |
CC(=O)NCCOc1cc(Br)ccc1C(=O)NCCCC[CH](NC( =O)N[CH](CCC(O)=O)C(O)=O)C(O)=O; CC(=O)N CCOc1cc(ccc1C(=O)NCCCC[C@@H](C(=O)O)NC(= O)N[C@@H](CCC(=O)O)C(=O)O)Br; CC(=O)NCCO c1cc(ccc1C(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC (=O)O)C(=O)O)Br; CC(=O)NCCOc1cc(Br)ccc1C (=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C( O)=O)C(O)=O; O=C(c1c(OCCNC(=O)C)cc(Br)cc 1)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O |
N-{[(1S)-5-({2-[2-(acetylamino)ethoxy]-4-bromobenzoyl}amino)-1-carboxypentyl]carbamoyl}-L-glutamic acid |
| 29194 | J22 | 4 | C27 H34 N4 O3 S | InChI=1S/C27H34N4O3S/c1-1 9-7-6-8-23(20(19)2)21-9-1 1-22(12-10-21)26-24-17-30 (14-4-5-15-31(24)25(26)18 -32)35(33,34)27-28-13-16- 29(27)3/h6-13,16,24-26,32 H,4-5,14-15,17-18H2,1-3H3 /t24-,25+,26-/m0/s1; OJXBQVFJQWLDCX-NXCFDTQHSA-N |
Cc1cccc(c1C)c2ccc(cc2)[C@H]3[C@@H]4CN(CC CCN4[C@@H]3CO)S(=O)(=O)c5nccn5C; Cc1cccc (c1C)c2ccc(cc2)C3C4CN(CCCCN4C3CO)S(=O)(= O)c5nccn5C; Cn1ccnc1[S](=O)(=O)N2CCCCN3[ CH](CO)[CH]([CH]3C2)c4ccc(cc4)c5cccc(C)c 5C; Cn1ccnc1[S](=O)(=O)N2CCCCN3[C@H](CO) [C@H]([C@@H]3C2)c4ccc(cc4)c5cccc(C)c5C; c5(S(N1CC2N(CCCC1)C(CO)C2c4ccc(c3c(c(C)c cc3)C)cc4)(=O)=O)nccn5C |
{(8R,9S,10S)-9-(2',3'-dimethyl[1,1'-biphenyl]-4-yl)-6-[(1-methyl-1H-imidazol-2-yl)sulfonyl]-1,6-diazabicyclo[6.2.0]decan-10-yl}methanol |
| 29195 | J23 CHEMBL1201319 DB00610 ZINC000001678601 |
0 | C9 H13 N O2 | InChI=1S/C9H13NO2/c1-6(10 )9(12)7-3-2-4-8(11)5-7/h2 -6,9,11-12H,10H2,1H3/t6-, 9+/m0/s1; WXFIGDLSSYIKKV-IMTBSYHQSA-N |
C[CH](N)[CH](O)c1cccc(O)c1; CC(C(c1cccc( c1)O)O)N; C[C@H](N)[C@@H](O)c1cccc(O)c1; C[C@@H](C(c1cccc(c1)O)O)N |
3-[(2S)-2-azanyl-1-oxidanyl-propyl]phenol |
| 29196 | J24 CHEMBL1377095 ZINC000019593719 |
1 | C22 H23 N O5 | InChI=1S/C22H23NO5/c1-2-2 7-22(25)20-19-16(14-23-10 -12-26-13-11-23)17(24)8-9 -18(19)28-21(20)15-6-4-3- 5-7-15/h3-9,24H,2,10-14H2 ,1H3; OGXGATRCXHSTEV-UHFFFAOYSA-N |
O=C(OCC)c2c3c(c(O)ccc3oc2c1ccccc1)CN4CCO CC4; CCOC(=O)c1c(oc2ccc(O)c(CN3CCOCC3)c1 2)c4ccccc4; CCOC(=O)c1c2c(ccc(c2CN3CCOCC 3)O)oc1c4ccccc4 |
ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate |
| 29197 | J25 CHEMBL1922946 ZINC000022673120 |
4 | C19 H22 N2 O5 S2 | InChI=1S/C19H22N2O5S2/c1- 3-25-18(23)16-13-7-8-21(1 9(24)26-4-2)11-14(13)28-1 7(16)20-15(22)10-12-6-5-9 -27-12/h5-6,9H,3-4,7-8,10 -11H2,1-2H3,(H,20,22); ZDMGIZFQKKDWAO-UHFFFAOYSA-N |
CCOC(=O)c1c2c(sc1NC(=O)Cc3cccs3)CN(CC2)C (=O)OCC; O=C(OCC)N2Cc1sc(c(c1CC2)C(=O)OC C)NC(=O)Cc3sccc3; CCOC(=O)N1CCc2c(C1)sc( NC(=O)Cc3sccc3)c2C(=O)OCC |
diethyl 2-[(thiophen-2-ylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate |
| 29198 | J26 CHEMBL5279012 |
2 | C26 H30 N4 O3 | InChI=1S/C26H30N4O3/c1-15 -22-20(12-26(2,3)13-21(22 )31)29-23(15)25(33)30-19( 11-8-16-4-5-16)24(32)28-1 8-9-6-17(14-27)7-10-18/h6 -7,9-10,16,19,29H,4-5,8,1 1-13H2,1-3H3,(H,28,32)(H, 30,33)/t19-/m0/s1; OWORSODZTADOQX-IBGZPJMESA-N |
Cc1c2c([nH]c1C(=O)NC(CCC3CC3)C(=O)Nc4ccc (cc4)C#N)CC(CC2=O)(C)C; Cc1c([nH]c2CC(C) (C)CC(=O)c12)C(=O)N[C@@H](CCC3CC3)C(=O)N c4ccc(cc4)C#N; Cc1c([nH]c2CC(C)(C)CC(=O) c12)C(=O)N[CH](CCC3CC3)C(=O)Nc4ccc(cc4)C #N; Cc1c2c([nH]c1C(=O)N[C@@H](CCC3CC3)C( =O)Nc4ccc(cc4)C#N)CC(CC2=O)(C)C |
N-[(2S)-1-[(4-cyanophenyl)amino]-4-cyclopropyl-1-oxidanylidene-butan-2-yl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1H-indole-2-carboxamide |
| 29199 | J27 | 3 | C14 H14 Cl F N | InChI=1S/C14H13ClFN/c1-9- 6-11(16)3-5-12(9)13-4-2-1 0(8-17)7-14(13)15/h2-7H,8 ,17H2,1H3/p+1; NTGIJTSMASUCKW-UHFFFAOYSA-O |
Cc1cc(ccc1c2ccc(cc2Cl)C[NH3+])F; Cc1cc(F )ccc1c2ccc(C[NH3+])cc2Cl |
[3-chloranyl-4-(4-fluoranyl-2-methyl-phenyl)phenyl]methylazanium |
| 29200 | J28 CHEMBL1615026 ZINC000064746682 |
1 | C15 H17 N3 O4 S | InChI=1S/C15H17N3O4S/c1-8 -4-10(3)15(23(20,21)22)7- 12(8)17-18-13-5-9(2)14(19 )6-11(13)16/h4-7,19H,16H2 ,1-3H3,(H,20,21,22)/b18-1 7+; UUECJWRVDTUDCB-ISLYRVAYSA-N |
Cc1cc(N=Nc2cc(c(C)cc2C)[S](O)(=O)=O)c(N) cc1O; Cc1cc(c(cc1N=Nc2cc(c(cc2N)O)C)S(=O )(=O)O)C; O=S(=O)(O)c2cc(/N=N/c1cc(c(O)c c1N)C)c(cc2C)C; Cc1cc(c(cc1/N=N/c2cc(c(c c2N)O)C)S(=O)(=O)O)C |
5-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-2,4-dimethylbenzenesulfonic acid |