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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 11001 |  8X1 CHEMBL1162340 ZINC000040424233 |
2 | C14 H19 N7 O7 S | InChI=1S/C14H19N7O7S/c15- 11-8-12(18-4-17-11)21(5-1 9-8)14-10(23)9(22)7(28-14 )3-27-29(25,26)20-13(24)6 -1-2-16-6/h4-7,9-10,14,16 ,22-23H,1-3H2,(H,20,24)(H 2,15,17,18)/t6-,7+,9+,10+ ,14+/m0/s1; DQFRXHHGQUUTOL-XLZJSAHRSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)COS(=O)(=O)NC(=O)[C@@H]4CCN4)O)O) N; O=S(=O)(NC(C1CCN1)=O)OCC2C(C(O)C(O2)n 3cnc4c3ncnc4N)O; c1nc(c2c(n1)n(cn2)C3C(C (C(O3)COS(=O)(=O)NC(=O)C4CCN4)O)O)N; Nc1 ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC( =O)[CH]4CCN4)[CH](O)[CH]3O; Nc1ncnc2n(cn c12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)[C@ @H]4CCN4)[C@@H](O)[C@H]3O |
5'-O-{[(2S)-azetidine-2-carbonyl]sulfamoyl}adenosine |
| 11002 |  8X2 CHEMBL4105185 |
1 | C22 H25 N7 O | InChI=1S/C22H25N7O/c1-28- 10-12-29(13-11-28)16-4-2- 15(3-5-16)25-22-24-9-7-19 (27-22)20-14-17-18(26-20) 6-8-23-21(17)30/h2-5,7,9, 14,26H,6,8,10-13H2,1H3,(H ,23,30)(H,24,25,27); HOUKCOGYXHMATN-UHFFFAOYSA-N |
CN1CCN(CC1)c2ccc(cc2)Nc3nccc(n3)c4cc5c([ nH]4)CCNC5=O; CN1CCN(CC1)c2ccc(Nc3nccc(n 3)c4[nH]c5CCNC(=O)c5c4)cc2 |
2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one |
| 11003 |  8X3 ZINC000003875755 |
22 | C2 H6 O4 S | InChI=1S/C2H6O4S/c3-1-2-7 (4,5)6/h3H,1-2H2,(H,4,5,6 ); SUMDYPCJJOFFON-UHFFFAOYSA-N |
OCC[S](O)(=O)=O; C(CS(=O)(=O)O)O | 2-hydroxyethylsulfonic acid; 2-oxidanylethanesulfonic acid |
| 11004 |  8X5 CHEMBL4097186 |
1 | C23 H25 N5 O2 | InChI=1S/C23H25N5O2/c29-2 2-18-14-21(20-6-10-24-23( 27-20)25-17-8-12-30-13-9- 17)26-19(18)7-11-28(22)15 -16-4-2-1-3-5-16/h1-6,10, 14,17,26H,7-9,11-13,15H2, (H,24,25,27); KERNFUCXORNNFU-UHFFFAOYSA-N |
c1ccc(cc1)CN2CCc3c(cc([nH]3)c4ccnc(n4)NC 5CCOCC5)C2=O; O=C1N(CCc2[nH]c(cc12)c3ccn c(NC4CCOCC4)n3)Cc5ccccc5 |
2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-5-(phenylmethyl)-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one |
| 11005 |  8X6 ZINC000004512282 |
1 | C14 H16 N4 O S | InChI=1S/C14H16N4OS/c15-1 3(19)17-6-8-18(9-7-17)14- 16-12(10-20-14)11-4-2-1-3 -5-11/h1-5,10H,6-9H2,(H2, 15,19); GXEVJUTWIIMGLR-UHFFFAOYSA-N |
c1ccc(cc1)c2csc(n2)N3CCN(CC3)C(=O)N; NC( =O)N1CCN(CC1)c2scc(n2)c3ccccc3 |
4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carboxamide |
| 11006 |  8X7 CHEMBL1976040 DB11740 ZINC000063539231 |
5 | C27 H32 N8 O2 | InChI=1S/C27H32N8O2/c1-5- 13-34-25(36)21-18-28-26(2 9-19-9-11-20(12-10-19)33- 16-14-32(4)15-17-33)31-24 (21)35(34)23-8-6-7-22(30- 23)27(2,3)37/h5-12,18,37H ,1,13-17H2,2-4H3,(H,28,29 ,31); BKWJAKQVGHWELA-UHFFFAOYSA-N |
CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5 cccc(n5)C(C)(C)O)c4n3)cc2; CC(C)(c1cccc( n1)N2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C (=O)N2CC=C)O; CN5CCN(c1ccc(cc1)Nc2nc3c(c n2)C(=O)N(C\C=C)N3c4nc(C(C)(C)O)ccc4)CC5 |
1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one |
| 11007 |  8X8 |
3 | C20 H29 N3 O5 | InChI=1S/C20H29N3O5/c1-20 (2,3)28-19(27)23-15(11-14 -9-10-21-17(14)25)16(24)1 8(26)22-12-13-7-5-4-6-8-1 3/h4-8,14-16,24H,9-12H2,1 -3H3,(H,21,25)(H,22,26)(H ,23,27)/t14-,15-,16+/m0/s 1; NGJBFZBVEKPTLR-HRCADAONSA-N |
CC(C)(C)OC(=O)NC(CC1CCNC1=O)C(C(=O)NCc2c cccc2)O; CC(C)(C)OC(=O)N[C@@H](C[C@@H]1C CNC1=O)[C@@H](O)C(=O)NCc2ccccc2; CC(C)(C )OC(=O)N[CH](C[CH]1CCNC1=O)[CH](O)C(=O)N Cc2ccccc2; CC(C)(C)OC(=O)N[C@@H](C[C@@H] 1CCNC1=O)[C@H](C(=O)NCc2ccccc2)O |
~{tert}-butyl ~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]carbamate |
| 11008 |  8X9 CHEMBL3545125 DB11825 ZINC000113907790 |
1 | C12 H19 N O2 | InChI=1S/C12H19NO2/c1-2-8 -3-9-5-12(7-13,6-11(14)15 )10(9)4-8/h4,9-10H,2-3,5- 7,13H2,1H3,(H,14,15)/t9-, 10-,12-/m1/s1; FTBQORVNHOIASH-CKYFFXLPSA-N |
CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(O)=O; CCC1=C[C@@H]2[C@H](C1)C[C@@]2(CC(=O)O)C N; CCC1=C[CH]2[CH](C1)C[C]2(CN)CC(O)=O; CCC1=CC2C(C1)CC2(CC(=O)O)CN |
2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid; Mirogabalin |
| 11009 |  8XA ZINC000004806442 |
0 | C10 H14 N5 O7 P | InChI=1S/C10H14N5O7P/c11- 8-5-9(13-2-12-8)15(3-14-5 )10-7(17)6(16)4(22-10)1-2 1-23(18,19)20/h2-4,6-7,10 ,16-17H,1H2,(H2,11,12,13) (H2,18,19,20)/t4-,6+,7-,1 0-/m1/s1; UDMBCSSLTHHNCD-GAWUUDPSSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O )[CH](O)[CH]3O; c1nc(c2c(n1)n(cn2)[C@H]3 [C@@H]([C@H]([C@H](O3)COP(=O)(O)O)O)O)N; P(OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)(O)(O )=O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O )(O)O)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@ H](CO[P](O)(O)=O)[C@H](O)[C@H]3O |
9-(5-O-phosphono-beta-D-xylofuranosyl)-9H-purin-6-amine |
| 11010 |  8XB CHEMBL4065992 |
1 | C20 H25 N7 O2 | InChI=1S/C20H25N7O2/c1-12 -11-21-20(24-17-5-6-22-26 (17)3)25-18(12)16-10-14-1 5(23-16)9-13(2)27(19(14)2 8)7-8-29-4/h5-6,10-11,13, 23H,7-9H2,1-4H3,(H,21,24, 25)/t13-/m1/s1; PNXHDOWDWLRBSB-CYBMUJFWSA-N |
Cc1cnc(nc1c2cc3c([nH]2)CC(N(C3=O)CCOC)C) Nc4ccnn4C; COCCN1[CH](C)Cc2[nH]c(cc2C1=O )c3nc(Nc4ccnn4C)ncc3C; Cc1cnc(nc1c2cc3c( [nH]2)C[C@H](N(C3=O)CCOC)C)Nc4ccnn4C; CO CCN1[C@H](C)Cc2[nH]c(cc2C1=O)c3nc(Nc4ccn n4C)ncc3C |
(6~{R})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one |
| 11011 |  8XC ZINC000008613159 |
0 | C9 H14 N3 O8 P | InChI=1S/C9H14N3O8P/c10-5 -1-2-12(9(15)11-5)8-7(14) 6(13)4(20-8)3-19-21(16,17 )18/h1-2,4,6-8,13-14H,3H2 ,(H2,10,11,15)(H2,16,17,1 8)/t4-,6+,7-,8-/m1/s1; IERHLVCPSMICTF-PXBUCIJWSA-N |
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@H]([C@H ](O2)COP(=O)(O)O)O)O; NC1=NC(=O)N(C=C1)[ CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O; C 1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O )O; P(OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)( O)(O)=O; NC1=NC(=O)N(C=C1)[C@@H]2O[C@H]( CO[P](O)(O)=O)[C@H](O)[C@H]2O |
4-amino-1-(5-O-phosphono-beta-D-xylofuranosyl)pyrimidin-2(1H)-one |
| 11012 |  8XE CHEMBL4074311 |
1 | C18 H21 N7 O2 | InChI=1S/C18H21N7O2/c1-24 -16(4-7-20-24)23-18-19-6- 3-14(22-18)15-11-12-13(21 -15)5-8-25(17(12)26)9-10- 27-2/h3-4,6-7,11,21H,5,8- 10H2,1-2H3,(H,19,22,23); HKLUILZKCLFHGM-UHFFFAOYSA-N |
COCCN1CCc2[nH]c(cc2C1=O)c3ccnc(Nc4ccnn4C )n3; Cn1c(ccn1)Nc2nccc(n2)c3cc4c([nH]3)C CN(C4=O)CCOC |
5-(2-methoxyethyl)-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one |
| 11013 |  8XF CHEMBL3764475 ZINC000008764206 |
2 | C5 H4 F3 N3 | InChI=1S/C5H4F3N3/c6-5(7, 8)3-1-4(9)11-2-10-3/h1-2H ,(H2,9,10,11); FIAIKJQZLXLGCR-UHFFFAOYSA-N |
Nc1cc(ncn1)C(F)(F)F; c1c(ncnc1N)C(F)(F)F | 6-(trifluoromethyl)pyrimidin-4-amine |
| 11014 |  8XG CHEMBL2364560 ZINC000016546189 |
0 | C10 H14 N5 O8 P | InChI=1S/C10H14N5O8P/c11- 10-13-7-4(8(18)14-10)12-2 -15(7)9-6(17)5(16)3(23-9) 1-22-24(19,20)21/h2-3,5-6 ,9,16-17H,1H2,(H2,19,20,2 1)(H3,11,13,14,18)/t3-,5+ ,6-,9-/m1/s1; RQFCJASXJCIDSX-FTWQFJAYSA-N |
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P] (O)(O)=O)[C@H](O)[C@H]3O; P(=O)(O)(O)OCC 3OC(n1cnc2c1N=C(NC2=O)N)C(C3O)O; NC1=Nc2 n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[ CH](O)[CH]3O; c1nc2c(n1C3C(C(C(O3)COP(=O )(O)O)O)O)N=C(NC2=O)N; c1nc2c(n1[C@H]3[C @@H]([C@H]([C@H](O3)COP(=O)(O)O)O)O)N=C( NC2=O)N |
2-amino-9-(5-O-phosphono-beta-D-xylofuranosyl)-1,9-dihydro-6H-purin-6-one |
| 11015 |  8XH CHEMBL4074437 |
1 | C19 H25 N5 O3 | InChI=1S/C19H25N5O3/c1-26 -11-8-24-7-3-15-14(18(24) 25)12-17(22-15)16-2-6-20- 19(23-16)21-13-4-9-27-10- 5-13/h2,6,12-13,22H,3-5,7 -11H2,1H3,(H,20,21,23); LYRLKFUHEVBCHD-UHFFFAOYSA-N |
COCCN1CCc2[nH]c(cc2C1=O)c3ccnc(NC4CCOCC4 )n3; COCCN1CCc2c(cc([nH]2)c3ccnc(n3)NC4C COCC4)C1=O |
5-(2-methoxyethyl)-2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one |
| 11016 |  8XI CHEMBL680 DB00833 ZINC000003812869 |
3 | C15 H14 Cl N3 O4 S | InChI=1S/C15H14ClN3O4S/c1 6-8-6-24-14-10(13(21)19(1 4)11(8)15(22)23)18-12(20) 9(17)7-4-2-1-3-5-7/h1-5,9 -10,14H,6,17H2,(H,18,20)( H,22,23)/t9-,10-,14-/m1/s 1; QYIYFLOTGYLRGG-GPCCPHFNSA-N |
N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O) C(O)=O)Cl)c3ccccc3; c1ccc(cc1)[C@H](C(=O )N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)Cl)C(=O)O )N; N[CH](C(=O)N[CH]1[CH]2SCC(=C(N2C1=O) C(O)=O)Cl)c3ccccc3; c1ccc(cc1)C(C(=O)NC2 C3N(C2=O)C(=C(CS3)Cl)C(=O)O)N |
Cefaclor; (6R,7R)-7-[[(2R)-2-azanyl-2-phenyl-ethanoyl]amino]-3-chloranyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| 11017 |  8XJ CHEMBL4093031 DB14950 |
2 | C31 H24 F2 N4 O3 | InChI=1S/C31H24F2N4O3/c1- 17-4-5-19(28(38)37-31(12- 13-31)30-35-14-3-15-36-30 )16-22(17)21-10-11-23-24( 26(21)33)25(29(39)34-2)27 (40-23)18-6-8-20(32)9-7-1 8/h3-11,14-16H,12-13H2,1- 2H3,(H,34,39)(H,37,38); LZAUGCMVNLZVJV-UHFFFAOYSA-N |
Cc1ccc(cc1c2ccc3c(c2F)c(c(o3)c4ccc(cc4)F )C(=O)NC)C(=O)NC5(CC5)c6ncccn6; CNC(=O)c 1c(oc2ccc(c(F)c12)c3cc(ccc3C)C(=O)NC4(CC 4)c5ncccn5)c6ccc(F)cc6; c1cc(cc(c1C)c2c( F)c4c(cc2)oc(c3ccc(F)cc3)c4C(NC)=O)C(=O) NC6(c5ncccn5)CC6 |
4-fluoro-2-(4-fluorophenyl)-N-methyl-5-(2-methyl-5-{[1-(pyrimidin-2-yl)cyclopropyl]carbamoyl}phenyl)-1-benzofuran-3-carboxamide |
| 11018 |  8XK CHEMBL4061051 |
1 | C19 H23 N7 O2 | InChI=1S/C19H23N7O2/c1-24 -15-6-9-26(10-11-28-3)18( 27)13(15)12-16(24)14-4-7- 20-19(22-14)23-17-5-8-21- 25(17)2/h4-5,7-8,12H,6,9- 11H2,1-3H3,(H,20,22,23); YREPJIXZZKOVIM-UHFFFAOYSA-N |
COCCN1CCc2n(C)c(cc2C1=O)c3ccnc(Nc4ccnn4C )n3; Cn1c(ccn1)Nc2nccc(n2)c3cc4c(n3C)CCN (C4=O)CCOC |
5-(2-methoxyethyl)-1-methyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridin-4-one |
| 11019 |  8XL |
5 | C11 H8 N2 | InChI=1S/C11H8N2/c1-12-7- 6-9-8-13-11-5-3-2-4-10(9) 11/h2-8,13H/b7-6-; JQMYMZZLIOIXEO-SREVYHEPSA-N |
[C-]#[N+]/C=C\c1c[nH]c2c1cccc2; [C-]#[N+ ]C=Cc1c[nH]c2ccccc12; [C-]#[N+]\C=C/c1c[ nH]c2ccccc12; [C-]#[N+]C=Cc1c[nH]c2c1ccc c2; c2ccc1c([C@H]=[C@H][N+]#[C-])cnc1c2 |
3-[(Z)-2-isocyanoethenyl]-1H-indole |
| 11020 |  8XM |
2 | C29 H24 F N5 O4 S | InChI=1S/C29H24FN5O4S/c1- 29(2,27(38)33-28-35-32-15 -40-28)34-25(36)19-6-4-5- 17(13-19)18-9-12-22-21(14 -18)23(26(37)31-3)24(39-2 2)16-7-10-20(30)11-8-16/h 4-15H,1-3H3,(H,31,37)(H,3 4,36)(H,33,35,38); XZMBOYQAHQFYNQ-UHFFFAOYSA-N |
CNC(=O)c1c(oc2ccc(cc12)c3cccc(c3)C(=O)NC (C)(C)C(=O)Nc4scnn4)c5ccc(F)cc5; c1(cccc (c1)C(NC(C)(C(Nc2nncs2)=O)C)=O)c3cc5c(cc 3)oc(c4ccc(cc4)F)c5C(NC)=O; CC(C)(C(=O)N c1nncs1)NC(=O)c2cccc(c2)c3ccc4c(c3)c(c(o 4)c5ccc(cc5)F)C(=O)NC |
2-(4-fluorophenyl)-N-methyl-5-[3-({2-methyl-1-oxo-1-[(1,3,4-thiadiazol-2-yl)amino]propan-2-yl}carbamoyl)phenyl]-1-benzofuran-3-carboxamide |
| 11021 |  8XN CHEMBL4087393 |
1 | C20 H25 N7 O2 | InChI=1S/C20H25N7O2/c1-12 -11-21-20(24-17-5-6-22-26 (17)3)25-18(12)16-10-14-1 5(23-16)9-13(2)27(19(14)2 8)7-8-29-4/h5-6,10-11,13, 23H,7-9H2,1-4H3,(H,21,24, 25)/t13-/m0/s1; PNXHDOWDWLRBSB-ZDUSSCGKSA-N |
Cc1cnc(nc1c2cc3c([nH]2)C[C@@H](N(C3=O)CC OC)C)Nc4ccnn4C; Cc1cnc(nc1c2cc3c([nH]2)C C(N(C3=O)CCOC)C)Nc4ccnn4C; COCCN1[CH](C) Cc2[nH]c(cc2C1=O)c3nc(Nc4ccnn4C)ncc3C; C OCCN1[C@@H](C)Cc2[nH]c(cc2C1=O)c3nc(Nc4c cnn4C)ncc3C |
(6~{S})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one |
| 11022 |  8XO |
1 | C18 H30 N4 O3 | InChI=1S/C18H30N4O3/c19-2 2-21-14-12-10-8-6-4-2-1-3 -5-7-9-11-13-17(23)15-20- 16-18(24)25/h11,13,15H,1- 10,12,14,16H2,(H,24,25)/b 13-11+,20-15+; VMJXHBQSQBKHEB-PZBCRXGTSA-N |
C(CCCCCCN=[N+]=[N-])CCCCC/C=C/C(=O)/C=N/ CC(=O)O; OC(=O)CN=CC(=O)C=CCCCCCCCCCCCCN =[N+]=[N-]; OC(=O)CN=CC(=O)/C=C/CCCCCCCC CCCCN=[N+]=[N-]; C(CCCCCCN=[N+]=[N-])CCC CCC=CC(=O)C=NCC(=O)O |
2-[E-(E-16-azido-2-oxidanylidene-hexadec-3-enylidene)amino]ethanoic acid |
| 11023 |  8XP CHEMBL4098643 |
2 | C27 H25 F N2 O3 | InChI=1S/C27H25FN2O3/c1-2 7(2,3)30-25(31)19-7-5-6-1 7(14-19)18-10-13-22-21(15 -18)23(26(32)29-4)24(33-2 2)16-8-11-20(28)12-9-16/h 5-15H,1-4H3,(H,29,32)(H,3 0,31); BTCDHBMCIQJLRL-UHFFFAOYSA-N |
CNC(=O)c1c(oc2ccc(cc12)c3cccc(c3)C(=O)NC (C)(C)C)c4ccc(F)cc4; CC(C)(C)NC(=O)c1ccc c(c1)c2ccc3c(c2)c(c(o3)c4ccc(cc4)F)C(=O) NC; c1(cccc(C(NC(C)(C)C)=O)c1)c2cc4c(cc2 )oc(c3ccc(cc3)F)c4C(NC)=O |
5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide |
| 11024 |  8XQ CHEMBL1230640 ZINC000005933707 |
10 | C10 H7 N O3 | InChI=1S/C10H7NO3/c12-8-4 -3-7(10(13)14)6-2-1-5-11- 9(6)8/h1-5,12H,(H,13,14); JGRPKOGHYBAVMW-UHFFFAOYSA-N |
O=C(O)c1ccc(O)c2ncccc12; OC(=O)c1ccc(O)c 2ncccc12; c1cc2c(ccc(c2nc1)O)C(=O)O |
8-hydroxyquinoline-5-carboxylic acid |
| 11025 |  8XR |
1 | C24 H29 N3 O2 | InChI=1S/C24H29N3O2/c1-15 -9-11-20(16(2)13-15)25-23 (28)18-10-12-21-22(14-18) 27(19-7-5-6-8-19)17(3)24( 29)26(21)4/h9-14,17,19H,5 -8H2,1-4H3,(H,25,28)/t17- /m1/s1; DOTVVPFDFURPQD-QGZVFWFLSA-N |
C[C@H]1N(C2CCCC2)c3cc(ccc3N(C)C1=O)C(=O) Nc4ccc(C)cc4C; C[CH]1N(C2CCCC2)c3cc(ccc3 N(C)C1=O)C(=O)Nc4ccc(C)cc4C; Cc1ccc(c(c1 )C)NC(=O)c2ccc3c(c2)N(C(C(=O)N3C)C)C4CCC C4; Cc1ccc(c(c1)C)NC(=O)c2ccc3c(c2)N([C@ @H](C(=O)N3C)C)C4CCCC4 |
(3~{R})-4-cyclopentyl-~{N}-(2,4-dimethylphenyl)-1,3-dimethyl-2-oxidanylidene-3~{H}-quinoxaline-6-carboxamide |
| 11026 |  8XS CHEMBL4085948 |
1 | C23 H16 F N O4 | InChI=1S/C23H16FNO4/c1-25 -22(26)20-18-12-15(14-3-2 -4-16(11-14)23(27)28)7-10 -19(18)29-21(20)13-5-8-17 (24)9-6-13/h2-12H,1H3,(H, 25,26)(H,27,28); UACLAKWHWHENCA-UHFFFAOYSA-N |
CNC(=O)c1c(oc2ccc(cc12)c3cccc(c3)C(O)=O) c4ccc(F)cc4; c1c(C(O)=O)cccc1c4ccc2c(c(c (o2)c3ccc(cc3)F)C(=O)NC)c4; CNC(=O)c1c2c c(ccc2oc1c3ccc(cc3)F)c4cccc(c4)C(=O)O |
3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid |
| 11027 |  8XT CHEMBL4096813 |
2 | C15 H20 N4 O2 | InChI=1S/C15H20N4O2/c1-3- 16-15(20)12-8-11-13(4-5-1 7-14(11)18-12)19-6-7-21-9 -10(19)2/h4-5,8,10H,3,6-7 ,9H2,1-2H3,(H,16,20)(H,17 ,18)/t10-/m0/s1; RPMGXDCRCWWCRY-JTQLQIEISA-N |
CCNC(=O)c1[nH]c2nccc(N3CCOC[C@@H]3C)c2c1 ; CCNC(=O)c1cc2c(ccnc2[nH]1)N3CCOCC3C; C CNC(=O)c1cc2c(ccnc2[nH]1)N3CCOC[C@@H]3C; CCNC(=O)c1[nH]c2nccc(N3CCOC[CH]3C)c2c1 |
~{N}-ethyl-4-[(3~{S})-3-methylmorpholin-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide |
| 11028 |  8XU ZINC000013512000 |
0 | C9 H13 N2 O9 P | InChI=1S/C9H13N2O9P/c12-5 -1-2-11(9(15)10-5)8-7(14) 6(13)4(20-8)3-19-21(16,17 )18/h1-2,4,6-8,13-14H,3H2 ,(H,10,12,15)(H2,16,17,18 )/t4-,6+,7-,8-/m1/s1; DJJCXFVJDGTHFX-PXBUCIJWSA-N |
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2 C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O)[C@H]2[C @@H]([C@H]([C@H](O2)COP(=O)(O)O)O)O; O[C @@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O) =O)N2C=CC(=O)NC2=O; P(=O)(O)(O)OCC2OC(N1 C=CC(NC1=O)=O)C(C2O)O; C1=CN(C(=O)NC1=O) C2C(C(C(O2)COP(=O)(O)O)O)O |
1-(5-O-phosphono-beta-D-xylofuranosyl)pyrimidine-2,4(1H,3H)-dione |
| 11029 |  8XV CHEMBL1085893 ZINC000101323394 |
2 | C23 H21 F N4 O6 S | InChI=1S/C23H21FN4O6S/c24 -13-3-6-17-15(9-13)21(30) 20(23(31)28(17)8-7-12-1-2 -12)22-26-16-5-4-14(34-11 -19(25)29)10-18(16)35(32, 33)27-22/h3-6,9-10,12,30H ,1-2,7-8,11H2,(H2,25,29)( H,26,27); KGIYADYGSQVIFX-UHFFFAOYSA-N |
c1cc2c(cc1OCC(=O)N)S(=O)(=O)N=C(N2)C3=C( c4cc(ccc4N(C3=O)CCC5CC5)F)O; NC(=O)COc1c cc2NC(=N[S](=O)(=O)c2c1)C3=C(O)c4cc(F)cc c4N(CCC5CC5)C3=O; c15c(C(O)=C(C(=O)N1CCC 2CC2)C4=NS(c3cc(ccc3N4)OCC(=O)N)(=O)=O)c c(cc5)F |
2-({3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxo-1,4-dihydro-1lambda~6~,2,4-benzothiadiazin-7-yl}oxy)acetamide |
| 11030 |  8XW |
2 | C14 H21 O4 P S | InChI=1S/C14H21O4PS/c1-12 (15)20-11-14(19(16,17)18) 10-6-5-9-13-7-3-2-4-8-13/ h2-4,7-8,14H,5-6,9-11H2,1 H3,(H2,16,17,18)/t14-/m1/ s1; BAPUELVGVSGCDR-CQSZACIVSA-N |
CC(=O)SC[C@@H](CCCCc1ccccc1)P(=O)(O)O; C C(=O)SC[CH](CCCCc1ccccc1)[P](O)(O)=O; CC (=O)SCC(CCCCc1ccccc1)P(=O)(O)O; CC(=O)SC [C@@H](CCCCc1ccccc1)[P](O)(O)=O |
[(2~{R})-1-ethanoylsulfanyl-6-phenyl-hexan-2-yl]phosphonic acid |
| 11031 |  8XX |
1 | C22 H25 N3 O2 | InChI=1S/C22H25N3O2/c1-14 -5-8-17(9-6-14)23(3)22(27 )16-7-12-19-20(13-16)25(1 8-10-11-18)15(2)21(26)24( 19)4/h5-9,12-13,15,18H,10 -11H2,1-4H3/t15-/m1/s1; BFUVXHIKTHZHOZ-OAHLLOKOSA-N |
Cc1ccc(cc1)N(C)C(=O)c2ccc3c(c2)N([C@@H]( C(=O)N3C)C)C4CC4; C[C@H]1N(C2CC2)c3cc(cc c3N(C)C1=O)C(=O)N(C)c4ccc(C)cc4; Cc1ccc( cc1)N(C)C(=O)c2ccc3c(c2)N(C(C(=O)N3C)C)C 4CC4; C[CH]1N(C2CC2)c3cc(ccc3N(C)C1=O)C( =O)N(C)c4ccc(C)cc4 |
(3~{R})-4-cyclopropyl-~{N},1,3-trimethyl-~{N}-(4-methylphenyl)-2-oxidanylidene-3~{H}-quinoxaline-6-carboxamide |
| 11032 |  8XY CHEMBL4555677 |
2 | C17 H11 Br N2 O S | InChI=1S/C17H11BrN2OS/c18 -11-5-4-10-8-16(22-15(10) 9-11)17(21)20-14-3-1-2-13 -12(14)6-7-19-13/h1-9,19H ,(H,20,21); REBSMDZUSJUELV-UHFFFAOYSA-N |
c4c3cc(C(Nc1cccc2nccc12)=O)sc3cc(Br)c4; Brc1ccc2cc(sc2c1)C(=O)Nc3cccc4[nH]ccc34; c1cc2c(cc[nH]2)c(c1)NC(=O)c3cc4ccc(cc4s 3)Br |
6-bromo-N-(1H-indol-4-yl)-1-benzothiophene-2-carboxamide |
| 11033 |  8XZ |
2 | C13 H19 O4 P S | InChI=1S/C13H19O4PS/c1-11 (14)19-10-13(18(15,16)17) 9-5-8-12-6-3-2-4-7-12/h2- 4,6-7,13H,5,8-10H2,1H3,(H 2,15,16,17)/t13-/m1/s1; YKOSPDLKXQRIKT-CYBMUJFWSA-N |
CC(=O)SCC(CCCc1ccccc1)P(=O)(O)O; CC(=O)S C[C@@H](CCCc1ccccc1)[P](O)(O)=O; CC(=O)S C[C@@H](CCCc1ccccc1)P(=O)(O)O; CC(=O)SC[ CH](CCCc1ccccc1)[P](O)(O)=O |
[(2~{R})-1-ethanoylsulfanyl-5-phenyl-pentan-2-yl]phosphonic acid |
| 11034 |  8Y0 |
1 | C41 H51 F3 N6 O5 | InChI=1S/C41H51F3N6O5/c42 -41(43,44)40(55)46-26-18- 11-13-25-36(52)49-30-31-2 0-14-15-22-33(31)39-38(34 -23-16-17-24-35(34)49)47- 48-50(39)27-19-10-8-6-4-2 -1-3-5-7-9-12-21-32(51)28 -45-29-37(53)54/h12,14-17 ,20-24,28H,1-11,13,18-19, 25-27,29-30H2,(H,46,55)(H ,53,54)/b21-12+,45-28+; XTXBLKQONYTAIB-ABCDOUFNSA-N |
c1ccc-2c(c1)CN(c3ccccc3-c4c2n(nn4)CCCCCC CCCCCC/C=C/C(=O)/C=N/CC(=O)O)C(=O)CCCCCN C(=O)C(F)(F)F; OC(=O)CN=CC(=O)/C=C/CCCCC CCCCCCCn1nnc2c3ccccc3N(Cc4ccccc4c12)C(=O )CCCCCNC(=O)C(F)(F)F; c1ccc-2c(c1)CN(c3c cccc3-c4c2n(nn4)CCCCCCCCCCCCC=CC(=O)C=NC C(=O)O)C(=O)CCCCCNC(=O)C(F)(F)F; OC(=O)C N=CC(=O)C=CCCCCCCCCCCCCn1nnc2c3ccccc3N(C c4ccccc4c12)C(=O)CCCCCNC(=O)C(F)(F)F |
(E)-N-[(3E)-2-oxo-16-(8-{6-[(trifluoroacetyl)amino]hexanoyl}-8,9-dihydro-1H-dibenzo[b,f][1,2,3]triazolo[4,5-d]azocin-1-yl)hexadec-3-en-1-ylidene]glycine |
| 11035 |  8Y1 CHEMBL5269564 |
4 | C20 H19 N3 O S | InChI=1S/C20H19N3OS/c21-1 1-18(14-5-2-1-3-6-14)23-1 0-8-16-17(13-25-19(16)20( 23)24)15-7-4-9-22-12-15/h 1-7,9,12-13,18H,8,10-11,2 1H2/t18-/m0/s1; XFQSGUURGVJNCH-SFHVURJKSA-N |
c1ccc(cc1)C(CN)N2CCc3c(csc3C2=O)c4cccnc4 ; c1ccc(cc1)[C@H](CN)N2CCc3c(csc3C2=O)c4 cccnc4; NC[CH](N1CCc2c(scc2c3cccnc3)C1=O )c4ccccc4; NC[C@H](N1CCc2c(scc2c3cccnc3) C1=O)c4ccccc4; NCC(c1ccccc1)N3CCc2c(csc2 C3=O)c4cnccc4 |
6-[(1R)-2-amino-1-phenylethyl]-3-(pyridin-3-yl)-5,6-dihydrothieno[2,3-c]pyridin-7(4H)-one |
| 11036 |  8Y2 CHEMBL4176822 |
1 | C26 H24 N2 O4 S2 | InChI=1S/C26H24N2O4S2/c1- 2-34(30,31)22-12-10-19(11 -13-22)15-24(29)28-25-16- 21(18-33-25)23-9-6-14-27- 26(23)32-17-20-7-4-3-5-8- 20/h3-14,16,18H,2,15,17H2 ,1H3,(H,28,29); RHPSXPWLHPRNOB-UHFFFAOYSA-N |
CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3c ccnc3OCc4ccccc4; CC[S](=O)(=O)c1ccc(CC(= O)Nc2scc(c2)c3cccnc3OCc4ccccc4)cc1 |
2-(4-ethylsulfonylphenyl)-~{N}-[4-(2-phenylmethoxypyridin-3-yl)thiophen-2-yl]ethanamide |
| 11037 |  8Y4 |
2 | C14 H14 N6 O2 S | InChI=1S/C14H14N6O2S/c1-2 0-11-10(12(22)19-13(15)18 -11)17-14(20)23-7-9(21)16 -8-5-3-2-4-6-8/h2-6H,7H2, 1H3,(H,16,21)(H3,15,18,19 ,22); ZDOIVRCQPDEDGR-UHFFFAOYSA-N |
Cn1c2c(nc1SCC(=O)Nc3ccccc3)C(=O)NC(=N2)N ; Cn1c(SCC(=O)Nc2ccccc2)nc3C(=O)NC(=Nc13 )N; c1ccc(cc1)NC(=O)CSc3nc2C(=O)NC(=Nc2n 3C)N |
2-[(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-phenylacetamide |
| 11038 |  8Y5 CHEMBL4159082 |
1 | C27 H23 N3 O4 S2 | InChI=1S/C27H23N3O4S2/c1- 2-36(32,33)23-10-8-19(9-1 1-23)14-25(31)30-26-15-22 (18-35-26)24-7-4-12-29-27 (24)34-17-21-6-3-5-20(13- 21)16-28/h3-13,15,18H,2,1 4,17H2,1H3,(H,30,31); JXRNAZFJZOAFOB-UHFFFAOYSA-N |
CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3ccc nc3OCc4cccc(c4)C#N)cc1; CCS(=O)(=O)c1ccc (cc1)CC(=O)Nc2cc(cs2)c3cccnc3OCc4cccc(c4 )C#N |
~{N}-[4-[2-[(3-cyanophenyl)methoxy]pyridin-3-yl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide |
| 11039 |  8Y6 CHEMBL3125026 ZINC000095920932 |
2 | C25 H14 F2 N4 O5 | InChI=1S/C25H14F2N4O5/c26 -15-7-17-14(24(33)30-10-2 9-17)6-11(15)9-31-18-8-16 (27)12-3-5-36-22(12)20(18 )19(21(31)25(34)35)13-2-1 -4-28-23(13)32/h1-8,10H,9 H2,(H,28,32)(H,34,35)(H,2 9,30,33); ZPEMEBKNEHMBJS-UHFFFAOYSA-N |
O=C1c2cc(c(F)cc2N=CN1)Cn4c(c(c5c3occc3c( F)cc45)C6=CC=CNC6=O)C(=O)O; OC(=O)c1n(Cc 2cc3C(=O)NC=Nc3cc2F)c4cc(F)c5ccoc5c4c1C6 =CC=CNC6=O; c1coc2c1c(cc3c2c(c(n3Cc4cc5c (cc4F)N=CNC5=O)C(=O)O)C6=CC=CNC6=O)F |
4-fluoranyl-6-[(7-fluoranyl-4-oxidanylidene-3H-quinazolin-6-yl)methyl]-8-(2-oxidanylidene-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid |
| 11040 |  8Y7 |
2 | C8 H9 N5 O3 S | InChI=1S/C8H9N5O3S/c1-13- 5-4(6(16)12-7(9)11-5)10-8 (13)17-2-3(14)15/h2H2,1H3 ,(H,14,15)(H3,9,11,12,16); QISKTUNYOVVFHP-UHFFFAOYSA-N |
c21nc(n(c1N=C(NC2=O)N)C)SCC(O)=O; Cn1c(S CC(O)=O)nc2C(=O)NC(=Nc12)N; Cn1c2c(nc1SC C(=O)O)C(=O)NC(=N2)N |
[(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid |
| 11041 |  8Y8 CHEMBL4173467 |
1 | C22 H20 N2 O4 S2 | InChI=1S/C22H20N2O4S2/c1- 3-30(26,27)18-7-4-15(5-8- 18)11-21(25)24-22-12-17(1 4-29-22)19-10-16(13-23)6- 9-20(19)28-2/h4-10,12,14H ,3,11H2,1-2H3,(H,24,25); QMPAKLUOYZNDSW-UHFFFAOYSA-N |
CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cc( ccc3OC)C#N)cc1; CCS(=O)(=O)c1ccc(cc1)CC( =O)Nc2cc(cs2)c3cc(ccc3OC)C#N |
~{N}-[4-(5-cyano-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide |
| 11042 |  8Y9 |
0 | C9 H16 N5 O8 P | InChI=1S/C9H16N5O8P/c10-8 (11)12-6-7(16)13-9(17)14( 6)5-1-3(15)4(22-5)2-21-23 (18,19)20/h3-6,15H,1-2H2, (H4,10,11,12)(H,13,16,17) (H2,18,19,20)/t3-,4+,5+,6 -/m0/s1; IMJMAQUBWVPHQG-KCDKBNATSA-N |
C1C(C(OC1N2C(C(=O)NC2=O)NC(=N)N)COP(=O)( O)O)O; NC(=N)N[C@H]1N([C@H]2C[C@H](O)[C@ @H](CO[P](O)(O)=O)O2)C(=O)NC1=O; [H]/N=C (/N)\N[C@@H]1C(=O)NC(=O)N1[C@H]2C[C@@H]( [C@H](O2)COP(=O)(O)O)O; NC(=N)N[CH]1N([C H]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC 1=O |
[(2~{R},3~{S},5~{R})-5-[(5~{S})-5-carbamimidamido-2,4-bis(oxidanylidene)imidazolidin-1-yl]-3-oxidanyl-oxolan-2-yl]methy l dihydrogen phosphate; (S)-Gh |
| 11043 |  8YA |
2 | C23 H23 Cl F N7 O | InChI=1S/C23H23ClFN7O/c1- 13-2-3-17-15(11-29-30-17) 19(13)20-16(24)10-14-22(2 1(20)25)27-12-28-23(14)32 -8-6-31(7-9-32)18(33)4-5- 26/h2-3,10-12H,4-9,26H2,1 H3,(H,29,30); VJDYKBMYNVLSKK-UHFFFAOYSA-N |
c4cc(C)c(c1c(Cl)cc2c(ncnc2c1F)N3CCN(C(CC N)=O)CC3)c5cnnc45; Cc1ccc2[nH]ncc2c1c3c( Cl)cc4c(ncnc4c3F)N5CCN(CC5)C(=O)CCN; Cc1 ccc2c(c1c3c(cc4c(c3F)ncnc4N5CCN(CC5)C(=O )CCN)Cl)cn[nH]2 |
3-amino-1-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one; KRAS(G12C) inhibitor, aziridine form, bound form |
| 11044 |  8YB CHEMBL3105681 ZINC000103233606 |
3 | C26 H20 Cl2 N2 O4 S2 | InChI=1S/C26H20Cl2N2O4S2/ c1-2-36(33,34)19-12-10-16 (11-13-19)14-22(31)29-26- 30-23(17-6-5-7-18(27)15-1 7)25(35-26)24(32)20-8-3-4 -9-21(20)28/h3-13,15H,2,1 4H2,1H3,(H,29,30,31); GRWNPFJXINLSNF-UHFFFAOYSA-N |
CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2nc(c(s2)C( =O)c3ccccc3Cl)c4cccc(c4)Cl; CC[S](=O)(=O )c1ccc(CC(=O)Nc2sc(C(=O)c3ccccc3Cl)c(n2) c4cccc(Cl)c4)cc1 |
~{N}-[4-(3-chlorophenyl)-5-(2-chlorophenyl)carbonyl-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide |
| 11045 |  8YC CHEMBL379522 ZINC000013687371 |
2 | C14 H20 N4 O2 | InChI=1S/C14H20N4O2/c15-7 -11-3-4-12(8-16)18(11)13( 20)9-17-14(10-19)5-1-2-6- 14/h11-12,17,19H,1-6,9-10 H2/t11-,12+; VZOVKVCGZDERPK-TXEJJXNPSA-N |
C1CCC(C1)(CO)NCC(=O)N2[C@H](CC[C@H]2C#N) C#N; C1CCC(C1)(CO)NCC(=O)N2C(CCC2C#N)C#N ; OCC1(CCCC1)NCC(=O)N2[CH](CC[CH]2C#N)C# N; OCC1(CCCC1)NCC(=O)N2[C@H](CC[C@H]2C#N )C#N |
(2S,5R)-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]ethanoyl]pyrrolidine-2,5-dicarbonitrile |
| 11046 |  8YD |
1 | C23 H22 Cl F N6 O | InChI=1S/C23H22ClFN6O/c1- 3-18(32)30-6-8-31(9-7-30) 23-14-10-16(24)20(21(25)2 2(14)26-12-27-23)19-13(2) 4-5-17-15(19)11-28-29-17/ h4-5,10-12H,3,6-9H2,1-2H3 ,(H,28,29); BNGJOZTWYUJUMW-UHFFFAOYSA-N |
c4c5c(c(c2c(Cl)cc3c(N1CCN(C(CC)=O)CC1)nc nc3c2F)c(C)c4)cnn5; CCC(=O)N1CCN(CC1)c2c 3cc(c(c(c3ncn2)F)c4c(ccc5c4cn[nH]5)C)Cl; CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23 )c4c(C)ccc5[nH]ncc45 |
1-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one; KRAS(G12C) inhibitor, acrylamide form, bound form |
| 11047 |  8YE |
1 | C14 H16 N4 O3 | InChI=1S/C14H16N4O3/c1-2- 3-11-6-12(16-21-11)14(20) 17-8-10-7-15-18(4-5-19)13 (10)9-17/h6-9,19H,2-5H2,1 H3; NYKTWGKCNASWSV-UHFFFAOYSA-N |
CCCc1onc(c1)C(=O)n2cc3cnn(CCO)c3c2; CCCc 1cc(no1)C(=O)n2cc3cnn(c3c2)CCO |
[1-(2-hydroxyethyl)pyrrolo[3,4-c]pyrazol-5-yl]-(5-propyl-1,2-oxazol-3-yl)methanone |
| 11048 |  8YF |
20 | C12 H19 N3 O5 S | InChI=1S/C12H19N3O5S/c1-6 (16)9(11(17)18)7-4-8(10(1 5-7)12(19)20)21-3-2-14-5- 13/h5-7,9,15-16H,2-4H2,1H 3,(H2,13,14)(H,17,18)(H,1 9,20)/t6-,7-,9-/m1/s1; KSLAOLVLEKIZMQ-ZXFLCMHBSA-N |
C[CH](O)[CH]([CH]1CC(=C(N1)C(O)=O)SCCNC= N)C(O)=O; C[C@@H](O)[C@H]([C@H]1CC(=C(N1 )C(O)=O)SCCNC=N)C(O)=O; [H]/N=C/NCCSC1=C (N[C@H](C1)[C@@H]([C@@H](C)O)C(=O)O)C(=O )O; CC(C(C1CC(=C(N1)C(=O)O)SCCNC=N)C(=O) O)O |
(2R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-(2-methanimidamidoethylsulfanyl)-2,3-dihydro-1H-pyrrole -5-carboxylic acid; Imipenem, hydrolyzed form |
| 11049 |  8YG CHEMBL1783834 ZINC000072129809 |
2 | C36 H62 O8 | InChI=1S/C36H62O8/c1-20(2 )10-9-14-36(8,42)21-11-16 -35(7)27(21)22(38)18-25-3 3(5)15-13-26(32(3,4)24(33 )12-17-34(25,35)6)44-31-3 0(41)29(40)28(39)23(19-37 )43-31/h10,21-31,37-42H,9 ,11-19H2,1-8H3/t21-,22+,2 3+,24-,25+,26-,27-,28+,29 -,30+,31-,33-,34+,35+,36- /m0/s1; CKUVNOCSBYYHIS-IRFFNABBSA-N |
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C @@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@ H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@ H](O5)CO)O)O)O)C)C)O)C)O)C; CC(=CCCC(C)( C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C( C(C(C(O5)CO)O)O)O)C)C)O)C)O)C; CC(C)=CCC [C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O )C[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H] (CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@ H]4CC[C@@]23C; CC(C)=CCC[C](C)(O)[CH]1CC [C]2(C)[CH]1[CH](O)C[CH]3[C]4(C)CC[CH](O [CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)C(C)( C)[CH]4CC[C]23C |
Ginsenoside Rh2; (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-oxidanyl-hept-5-en-2-yl]-12-oxidanyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol |
| 11050 |  8YH ZINC000006726755 |
2 | C11 H22 N2 O | InChI=1S/C11H22N2O/c1-3-4 -7-12-11(14)13-8-5-10(2)6 -9-13/h10H,3-9H2,1-2H3,(H ,12,14); GASMLRFTKRLWLW-UHFFFAOYSA-N |
CCCCNC(=O)N1CCC(CC1)C; CCCCNC(=O)N1CCC(C )CC1 |
~{N}-butyl-4-methyl-piperidine-1-carboxamide |
| 11051 |  8YI ZINC000019255986 |
2 | C10 H11 N3 O2 | InChI=1S/C10H11N3O2/c14-1 0(15)9(13-3-1-2-4-13)5-8- 6-11-7-12-8/h1-4,6-7,9H,5 H2,(H,11,12)(H,14,15)/t9- /m0/s1; XTGWWGRMXKSWQM-VIFPVBQESA-N |
O=C(O)C(Cc1[NH]cnc1)n1cccc1; c1ccn(c1)C( Cc2cnc[nH]2)C(=O)O; c1ccn(c1)[C@@H](Cc2c nc[nH]2)C(=O)O; OC(=O)[C@H](Cc1[nH]cnc1) n2cccc2; OC(=O)[CH](Cc1[nH]cnc1)n2cccc2 |
(2S)-3-(1H-imidazol-5-yl)-2-(1H-pyrrol-1-yl)propanoic acid |
| 11052 |  8YJ CHEMBL1426702 ZINC000000164898 |
2 | C15 H11 Cl O3 S | InChI=1S/C15H11ClO3S/c16- 11-7-5-10(6-8-11)13(17)9- 20-14-4-2-1-3-12(14)15(18 )19/h1-8H,9H2,(H,18,19); SWPTTWQFPBNDMV-UHFFFAOYSA-N |
c1ccc(c(c1)C(=O)O)SCC(=O)c2ccc(cc2)Cl; O C(=O)c1ccccc1SCC(=O)c2ccc(Cl)cc2; c1(ccc cc1SCC(=O)c2ccc(cc2)Cl)C(O)=O |
2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}benzoic acid |
| 11053 |  8YL |
14 | C17 H27 N3 O6 S | InChI=1S/C17H27N3O6S/c1-7 -12(11(8(2)21)16(23)24)19 -13(17(25)26)14(7)27-9-5- 10(18-6-9)15(22)20(3)4/h7 -12,18-19,21H,5-6H2,1-4H3 ,(H,23,24)(H,25,26)/t7-,8 -,9+,10+,11-,12-/m1/s1; ILVWWUFTACAPIZ-PQTSNVLCSA-N |
C[CH](O)[CH]([CH]1NC(=C(S[CH]2CN[CH](C2) C(=O)N(C)C)[CH]1C)C(O)=O)C(O)=O; C[C@@H] 1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)C(=O)N(C )C)C(=O)O)[C@@H]([C@@H](C)O)C(=O)O; CC1C (NC(=C1SC2CC(NC2)C(=O)N(C)C)C(=O)O)C(C(C )O)C(=O)O; C[C@@H](O)[C@H]([C@@H]1NC(=C( S[C@@H]2CN[C@@H](C2)C(=O)N(C)C)[C@@H]1C) C(O)=O)C(O)=O |
(2S,3R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfan yl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid; Meropenem, hydrolyzed form |
| 11054 |  8YM ZINC000000161528 |
2 | C15 H12 O3 S | InChI=1S/C15H12O3S/c1-10( 16)11-6-2-4-8-13(11)19-14 -9-5-3-7-12(14)15(17)18/h 2-9H,1H3,(H,17,18); UVKUNTVZWDIEDN-UHFFFAOYSA-N |
CC(=O)c1ccccc1Sc2ccccc2C(=O)O; CC(=O)c1c cccc1Sc2ccccc2C(O)=O; c1ccc(c(c1)Sc2c(cc cc2)C(O)=O)C(C)=O |
2-[(2-acetylphenyl)sulfanyl]benzoic acid |
| 11055 |  8YN |
0 | C9 H14 N3 O7 P | InChI=1S/C9H14N3O7P/c10-9 -11-2-4(8(14)12-9)6-1-5(1 3)7(19-6)3-18-20(15,16)17 /h2,5-7,13H,1,3H2,(H2,15, 16,17)(H3,10,11,12,14)/t5 -,6+,7+/m0/s1; LMPCXRMBUOVHQD-RRKCRQDMSA-N |
C1C(C(OC1C2=CN=C(NC2=O)N)COP(=O)(O)O)O; NC1=NC=C([C@H]2C[C@H](O)[C@@H](CO[P](O)( O)=O)O2)C(=O)N1; C1[C@@H]([C@H](O[C@H]1C 2=CN=C(NC2=O)N)COP(=O)(O)O)O; NC1=NC=C([ CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N 1 |
Pseudoisocytidine |
| 11056 |  8YO ZINC000000066138 |
0 | C10 H8 O4 | InChI=1S/C10H8O4/c1-13-7- 4-2-3-6-5-8(10(11)12)14-9 (6)7/h2-5H,1H3,(H,11,12); UOCNTRAAJNWDND-UHFFFAOYSA-N |
COc1cccc2c1oc(c2)C(=O)O; COc1cccc2cc(oc1 2)C(O)=O |
7-methoxy-1-benzofuran-2-carboxylic acid |
| 11057 |  8YP CHEMBL2228377 ZINC000001693270 |
1 | C10 H20 O | InChI=1S/C10H20O/c1-2-3-4 -5-6-7-8-9-10-11/h10H,2-9 H2,1H3; KSMVZQYAVGTKIV-UHFFFAOYSA-N |
CCCCCCCCCC=O | decanal |
| 11058 |  8YQ |
0 | C36 H35 Cl N2 O7 | InChI=1S/C36H35ClN2O7/c1- 21-25(6-3-7-27(21)24-8-9- 31-34(15-24)44-11-10-43-3 1)20-46-33-17-32(45-19-23 -5-2-4-22(12-23)18-38)26( 13-29(33)37)14-30-28(36(4 1)42)16-35(40)39-30/h2-13 ,15,17,28,30,35,39-40H,14 ,16,18-20,38H2,1H3,(H,41, 42)/t28-,30-,35-/m1/s1; YRYUBNOJILTDAA-GMBIYBECSA-N |
Cc1c(COc2cc(OCc3cccc(CN)c3)c(C[CH]4N[CH] (O)C[CH]4C(O)=O)cc2Cl)cccc1c5ccc6OC=COc6 c5; Cc1c(cccc1c2ccc3c(c2)OC=CO3)COc4cc(c (cc4Cl)C[C@@H]5[C@@H](C[C@H](N5)O)C(=O)O )OCc6cccc(c6)CN; Cc1c(cccc1c2ccc3c(c2)OC =CO3)COc4cc(c(cc4Cl)CC5C(CC(N5)O)C(=O)O) OCc6cccc(c6)CN; Cc1c(COc2cc(OCc3cccc(CN) c3)c(C[C@H]4N[C@H](O)C[C@H]4C(O)=O)cc2Cl )cccc1c5ccc6OC=COc6c5 |
(2~{R},3~{R},5~{R})-2-[[2-[[3-(aminomethyl)phenyl]methoxy]-4-[[3-(1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-5-chloranyl-phenyl]methyl]-5-oxidanyl-pyrrolidine-3-carboxylic acid |
| 11059 |  8YR ZINC000012506592 |
0 | C6 H11 N O3 | InChI=1S/C6H11NO3/c7-5(6( 8)9)4-1-2-10-3-4/h4-5H,1- 3,7H2,(H,8,9)/t4-,5-/m0/s 1; HAKFKLNJIKJGET-WHFBIAKZSA-N |
C1COC[C@H]1[C@@H](C(=O)O)N; C1COCC1C(C(= O)O)N; N[CH]([CH]1CCOC1)C(O)=O; N[C@@H]( [C@H]1CCOC1)C(O)=O |
(2S)-2-azanyl-2-[(3R)-oxolan-3-yl]ethanoic acid |
| 11060 |  8YT ZINC000053275627 |
1 | C17 H24 N2 O3 | InChI=1S/C17H24N2O3/c1-11 -10-14(11)15-4-2-13(22-15 )3-5-16(20)19-8-6-12(7-9- 19)17(18)21/h2,4,11-12,14 H,3,5-10H2,1H3,(H2,18,21) /t11-,14-/m1/s1; KDDWUCROKBAIBA-BXUZGUMPSA-N |
C[C@@H]1C[C@H]1c2ccc(o2)CCC(=O)N3CCC(CC3 )C(=O)N; C[CH]1C[CH]1c2oc(CCC(=O)N3CCC(C C3)C(N)=O)cc2; CC1CC1c2ccc(o2)CCC(=O)N3C CC(CC3)C(=O)N; C[C@@H]1C[C@H]1c2oc(CCC(= O)N3CCC(CC3)C(N)=O)cc2 |
1-[3-[5-[(1~{R},2~{R})-2-methylcyclopropyl]furan-2-yl]propanoyl]piperidine-4-carboxamide |
| 11061 |  8YU CHEMBL4529599 ZINC000002574328 |
0 | C9 H13 N | InChI=1S/C9H13N/c1-7-4-3- 5-8(2)9(7)6-10/h3-5H,6,10 H2,1-2H3; ZFDBHFFKSQCNML-UHFFFAOYSA-N |
Cc1cccc(c1CN)C; Cc1cccc(C)c1CN | (2,6-dimethylphenyl)methanamine |
| 11062 |  8YV ZINC000100028860 |
4 | C6 H10 O7 | InChI=1S/C6H10O7/c7-1-2(8 )3(9)4(10)5(11)6(12)13/h2 -4,7-10H,1H2,(H,12,13)/t2 -,3-,4+/m1/s1; VBUYCZFBVCCYFD-JJYYJPOSSA-N |
C(C(C(C(C(=O)C(=O)O)O)O)O)O; C(C(CO)O)(O )C(C(C(=O)O)=O)O; C([C@H]([C@H]([C@@H](C (=O)C(=O)O)O)O)O)O; OC[CH](O)[CH](O)[CH] (O)C(=O)C(O)=O; OC[C@@H](O)[C@@H](O)[C@H ](O)C(=O)C(O)=O |
2-keto-D-gluconic acid; (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid; D-fructosonic acid |
| 11063 |  8YW ZINC000009689958 |
1 | C16 H14 N2 O6 | InChI=1S/C16H14N2O6/c19-1 3(10-1-4-12(5-2-10)18(21) 22)8-17-16(20)11-3-6-14-1 5(7-11)24-9-23-14/h1-7,13 ,19H,8-9H2,(H,17,20)/t13- /m0/s1; GNQZCOZNCNCXMO-ZDUSSCGKSA-N |
O[C@@H](CNC(=O)c1ccc2OCOc2c1)c3ccc(cc3)[ N+]([O-])=O; c1cc(ccc1C(CNC(=O)c2ccc3c(c 2)OCO3)O)[N+](=O)[O-]; O[CH](CNC(=O)c1cc c2OCOc2c1)c3ccc(cc3)[N+]([O-])=O; c1cc(c cc1[C@H](CNC(=O)c2ccc3c(c2)OCO3)O)[N+](= O)[O-] |
~{N}-[(2~{R})-2-(4-nitrophenyl)-2-oxidanyl-ethyl]-1,3-benzodioxole-5-carboxamide |
| 11064 |  8YX ZINC000001605512 |
0 | C6 H5 Br2 N O | InChI=1S/C6H5Br2NO/c7-3-1 -4(8)6(10)5(9)2-3/h1-2,10 H,9H2; UFWSOGOVXJBJDP-UHFFFAOYSA-N |
c1c(cc(c(c1N)O)Br)Br; Nc1cc(Br)cc(Br)c1O | 2-azanyl-4,6-bis(bromanyl)phenol |
| 11065 |  8YZ CHEMBL4084368 |
4 | C35 H34 N2 O7 | InChI=1S/C35H34N2O7/c1-22 -13-28(18-37-30(19-38)35( 39)40)33(43-20-25-6-3-5-2 4(14-25)17-36)16-32(22)44 -21-27-7-4-8-29(23(27)2)2 6-9-10-31-34(15-26)42-12- 11-41-31/h3-10,13-16,30,3 7-38H,11-12,18-21H2,1-2H3 ,(H,39,40)/t30-/m1/s1; UWNXGZKSIKQKAH-SSEXGKCCSA-N |
Cc1cc(CN[CH](CO)C(O)=O)c(OCc2cccc(c2)C#N )cc1OCc3cccc(c3C)c4ccc5OCCOc5c4; Cc1cc(C N[C@H](CO)C(O)=O)c(OCc2cccc(c2)C#N)cc1OC c3cccc(c3C)c4ccc5OCCOc5c4; Cc1cc(c(cc1OC c2cccc(c2C)c3ccc4c(c3)OCCO4)OCc5cccc(c5) C#N)CNC(CO)C(=O)O; Cc1cc(c(cc1OCc2cccc(c 2C)c3ccc4c(c3)OCCO4)OCc5cccc(c5)C#N)CN[C @H](CO)C(=O)O |
(2~{R})-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-5-methyl-phenyl]methylamino]-3-oxidanyl-propanoic acid |
| 11066 |  8Z0 CHEMBL4173216 |
4 | C41 H48 N4 O8 S | InChI=1S/C41H48N4O8S/c1-2 4-11-9-12-25(2)29(24)21-4 2-39(49)36-41(3,4)54-23-4 5(36)40(50)34(46)30(19-26 -13-7-6-8-14-26)43-38(48) 33(28-17-18-52-22-28)44-3 7(47)32-20-27-15-10-16-31 (51-5)35(27)53-32/h6-16,2 0,28,30,33-34,36,46H,17-1 9,21-23H2,1-5H3,(H,42,49) (H,43,48)(H,44,47)/t28-,3 0-,33-,34-,36+/m0/s1; ZNVSERMHCCYPMY-JZILQDPNSA-N |
Cc1cccc(c1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H] ([C@H](Cc3ccccc3)NC(=O)[C@H]([C@H]4CCOC4 )NC(=O)c5cc6cccc(c6o5)OC)O)(C)C)C; COc1c ccc2cc(oc12)C(=O)N[CH]([CH]3CCOC3)C(=O)N [CH](Cc4ccccc4)[CH](O)C(=O)N5CSC(C)(C)[C H]5C(=O)NCc6c(C)cccc6C; COc1cccc2cc(oc12 )C(=O)N[C@@H]([C@H]3CCOC3)C(=O)N[C@@H](C c4ccccc4)[C@H](O)C(=O)N5CSC(C)(C)[C@H]5C (=O)NCc6c(C)cccc6C; Cc1cccc(c1CNC(=O)C2C (SCN2C(=O)C(C(Cc3ccccc3)NC(=O)C(C4CCOC4) NC(=O)c5cc6cccc(c6o5)OC)O)(C)C)C |
(4R)-N-[(2,6-dimethylphenyl)methyl]-3-[(2S,3S)-3-[[(2S)-2-[(7-methoxy-1-benzofuran-2-yl)carbonylamino]-2-[(3R)-oxolan-3 -yl]ethanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide; KNI-1657 |
| 11067 |  8Z1 |
4 | C22 H24 F3 N5 O | InChI=1S/C22H24F3N5O/c1-1 2(2)21(17(11-26)19(27)31- 20-18(21)13(3)28-29-20)14 -8-15(22(23,24)25)10-16(9 -14)30-6-4-5-7-30/h8-10,1 2H,4-7,27H2,1-3H3,(H,28,2 9)/t21-/m0/s1; NOKJZHRLDAOFCV-NRFANRHFSA-N |
Cc1c2c([nH]n1)OC(=C(C2(c3cc(cc(c3)N4CCCC 4)C(F)(F)F)C(C)C)C#N)N; CC(C)[C]1(c2cc(c c(c2)C(F)(F)F)N3CCCC3)C(=C(N)Oc4[nH]nc(C )c14)C#N; CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F )N3CCCC3)C(=C(N)Oc4[nH]nc(C)c14)C#N; N#C C=1C(c2c(OC=1N)nnc2C)(c3cc(C(F)(F)F)cc(c 3)N4CCCC4)C(C)C; Cc1c2c([nH]n1)OC(=C([C@ @]2(c3cc(cc(c3)N4CCCC4)C(F)(F)F)C(C)C)C# N)N |
(4R)-6-amino-3-methyl-4-(propan-2-yl)-4-[3-(pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile |
| 11068 |  8Z2 ZINC000096014532 |
1 | C33 H56 N7 O17 P3 S | InChI=1S/C33H56N7O17P3S/c 1-4-5-6-7-8-9-10-11-12-13 -24(42)61-17-16-35-23(41) 14-15-36-31(45)28(44)33(2 ,3)19-54-60(51,52)57-59(4 9,50)53-18-22-27(56-58(46 ,47)48)26(43)32(55-22)40- 21-39-25-29(34)37-20-38-3 0(25)40/h12-13,20-22,26-2 8,32,43-44H,4-11,14-19H2, 1-3H3,(H,35,41)(H,36,45)( H,49,50)(H,51,52)(H2,34,3 7,38)(H2,46,47,48)/b13-12 +/t22-,26-,27-,28+,32-/m1 /s1; IRFYVBULXZMEDE-DEEZISNZSA-N |
CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@ H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C @H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP( =O)(O)O)O; CCCCCCCCCC=CC(=O)SCCNC(=O)CCN C(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C (C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O; CCC CCCCCCC=CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C( C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH] ([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc 23; CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O) [C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC [C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O )n2cnc3c(N)ncnc23 |
|
| 11069 |  8Z3 CHEMBL5184560 |
1 | C29 H32 F N O6 S | InChI=1S/C29H32FNO6S/c1-1 5-11-12-19(21(32)13-15)22 -16(2)23-25-18(9-8-10-20( 25)30)14-31(38(7,35)36)26 (23)17(3)24(22)27(28(33)3 4)37-29(4,5)6/h8-13,27,32 H,14H2,1-7H3,(H,33,34)/t2 7-/m0/s1; CBVIAFDVGLUIGG-MHZLTWQESA-N |
Cc1ccc(c(O)c1)c2c(C)c3c(N(Cc4cccc(F)c34) [S](C)(=O)=O)c(C)c2[CH](OC(C)(C)C)C(O)=O ; Cc1ccc(c(O)c1)c2c(C)c3c(N(Cc4cccc(F)c3 4)[S](C)(=O)=O)c(C)c2[C@H](OC(C)(C)C)C(O )=O; Cc1ccc(c(c1)O)c2c(c-3c(c(c2[C@@H](C (=O)O)OC(C)(C)C)C)N(Cc4c3c(ccc4)F)S(=O)( =O)C)C; Cc1ccc(c(c1)O)c2c(c-3c(c(c2C(C(= O)O)OC(C)(C)C)C)N(Cc4c3c(ccc4)F)S(=O)(=O )C)C |
(2S)-2-[10-fluoranyl-1,4-dimethyl-2-(4-methyl-2-oxidanyl-phenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid |
| 11070 |  8Z4 CHEMBL4208363 |
1 | C29 H33 N3 O4 | InChI=1S/C29H33N3O4/c1-18 (2)32-29(35)24-7-5-4-6-23 (24)27(30-32)21-12-13-26( 36-3)25(16-21)19-8-10-20( 11-9-19)28(34)31-15-14-22 (33)17-31/h4-5,8-13,16,18 ,22-24,33H,6-7,14-15,17H2 ,1-3H3/t22-,23+,24-/m1/s1; UNEWFLJRNQWALM-TZRRMPRUSA-N |
CC(C)N1C(=O)C2CC=CCC2C(=N1)c3ccc(c(c3)c4 ccc(cc4)C(=O)N5CCC(C5)O)OC; CC(C)N1C(=O) [C@@H]2CC=CC[C@@H]2C(=N1)c3ccc(c(c3)c4cc c(cc4)C(=O)N5CC[C@H](C5)O)OC; COc1ccc(cc 1c2ccc(cc2)C(=O)N3CC[CH](O)C3)C4=NN(C(C) C)C(=O)[CH]5CC=CC[CH]45; COc1ccc(cc1c2cc c(cc2)C(=O)N3CC[C@@H](O)C3)C4=NN(C(C)C)C (=O)[C@@H]5CC=CC[C@H]45 |
(4AS,8AR)-4-(3-{4-[(3R)-3-HYDROXYPYRROLIDINE-1- |
| 11071 |  8Z5 ZINC000002566214 |
2 | C7 H6 Br I | InChI=1S/C7H6BrI/c8-5-6-2 -1-3-7(9)4-6/h1-4H,5H2; BACZSVQZBSCWIG-UHFFFAOYSA-N |
BrCc1cccc(I)c1; c1cc(cc(c1)I)CBr | Alpha-Bromo-3-Iodotoluene |
| 11072 |  8Z6 |
1 | C11 H10 O2 S | InChI=1S/C11H10O2S/c1-7-9 (12)5-8(6-10(7)13)11-3-2- 4-14-11/h2-4,8H,1,5-6H2; UVAAMJSQZGJWHM-UHFFFAOYSA-N |
[CH2]=[C]1C(=O)C[CH](CC1=O)c2sccc2; C=C1 C(=O)CC(CC1=O)c2cccs2 |
2-methylidene-5-thiophen-2-yl-cyclohexane-1,3-dione |
| 11073 |  8Z7 CHEMBL4086524 ZINC000006730838 |
1 | C20 H22 F3 N3 O | InChI=1S/C20H22F3N3O/c21- 20(22,23)16-7-4-8-18(13-1 6)25-19(27)24-17-9-11-26( 12-10-17)14-15-5-2-1-3-6- 15/h1-8,13,17H,9-12,14H2, (H2,24,25,27); MXZRHPHRSQJCML-UHFFFAOYSA-N |
c1ccc(cc1)CN2CCC(CC2)NC(=O)Nc3cccc(c3)C( F)(F)F; FC(F)(F)c1cccc(NC(=O)NC2CCN(CC2) Cc3ccccc3)c1; C3C(NC(=O)Nc1cc(C(F)(F)F)c cc1)CCN(Cc2ccccc2)C3 |
N-(1-benzylpiperidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]urea |
| 11074 |  8Z8 CHEMBL4794363 |
2 | C19 H17 Cl F3 N5 O | InChI=1S/C19H17ClF3N5O/c1 -29-12-6-10-2-3-11(7-12)2 7(10)18-16(15-13(22)4-9(2 1)5-14(15)23)17(20)26-19- 24-8-25-28(18)19/h4-5,8,1 0-12H,2-3,6-7H2,1H3/t10-, 11+,12+; QLFREGOMFNYDON-GDNZZTSVSA-N |
COC1CC2CCC(C1)N2c3c(c(nc4n3ncn4)Cl)c5c(c c(cc5F)F)F; COC1C[C@H]2CC[C@@H](C1)N2c3c (c(nc4n3ncn4)Cl)c5c(cc(cc5F)F)F; CO[C@H] 1C[C@H]2CC[C@@H](C1)N2c3n4ncnc4nc(Cl)c3c 5c(F)cc(F)cc5F; CO[CH]1C[CH]2CC[CH](C1)N 2c3n4ncnc4nc(Cl)c3c5c(F)cc(F)cc5F |
5-chloranyl-7-[(1~{R},5~{S})-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-6-[2,4,6-tris(fluoranyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine |
| 11075 |  8Z9 ZINC000085617707 |
43 | C16 H30 O2 | InChI=1S/C16H30O2/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-16(17)18/h10-11H,2-9 ,12-15H2,1H3,(H,17,18)/b1 1-10-; NNNVXFKZMRGJPM-KHPPLWFESA-N |
O=C(O)CCCC\C=C/CCCCCCCCC; CCCCCCCCCC=CCC CCC(=O)O; CCCCCCCCC\C=C/CCCCC(O)=O; CCCC CCCCCC=CCCCCC(O)=O; CCCCCCCCC/C=C\CCCCC( =O)O |
Sapienic acid |
| 11076 |  8ZA CHEMBL4074213 |
1 | C23 H29 Cl2 N3 O | InChI=1S/C23H29Cl2N3O/c1- 2-3-13-27-14-11-20(12-15- 27)28(17-18-7-5-4-6-8-18) 23(29)26-19-9-10-21(24)22 (25)16-19/h4-10,16,20H,2- 3,11-15,17H2,1H3,(H,26,29 ); VPHJABWIKCBGMC-UHFFFAOYSA-N |
C(CCC)N3CCC(N(Cc1ccccc1)C(Nc2cc(Cl)c(Cl) cc2)=O)CC3; CCCCN1CCC(CC1)N(Cc2ccccc2)C( =O)Nc3ccc(Cl)c(Cl)c3; CCCCN1CCC(CC1)N(Cc 2ccccc2)C(=O)Nc3ccc(c(c3)Cl)Cl |
N-benzyl-N-(1-butylpiperidin-4-yl)-N'-(3,4-dichlorophenyl)urea |
| 11077 |  8ZB |
10 | C12 H17 N5 O3 | InChI=1S/C12H17N5O3/c1-2- 3-6-8(18)9(19)12(20-6)17- 5-16-7-10(13)14-4-15-11(7 )17/h4-6,8-9,12,18-19H,2- 3H2,1H3,(H2,13,14,15)/t6- ,8-,9-,12-/m1/s1; BKDAOQOLDUJANJ-WOUKDFQISA-N |
CCC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2 ncnc3N)O)O; CCCC1C(C(C(O1)n2cnc3c2ncnc3N )O)O; CCC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3 c(N)ncnc23; CCC[C@H]1O[C@H]([C@H](O)[C@@ H]1O)n2cnc3c(N)ncnc23 |
(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-propyl-oxolane-3,4-diol |
| 11078 |  8ZC CHEMBL5183885 ZINC000004785358 |
1 | C16 H12 F N3 O2 | InChI=1S/C16H12FN3O2/c17- 10-6-4-9(5-7-10)15(21)14- 13(18)12(16(19)22)11-3-1- 2-8-20(11)14/h1-8H,18H2,( H2,19,22); ORCDRDYWPJRKDA-UHFFFAOYSA-N |
c1ccn2c(c1)c(c(c2C(=O)c3ccc(cc3)F)N)C(=O )N; NC(=O)c1c(N)c(n2ccccc12)C(=O)c3ccc(F )cc3 |
2-azanyl-3-(4-fluorophenyl)carbonyl-indolizine-1-carboxamide |
| 11079 |  8ZD |
1 | C28 H37 F3 N4 O2 | InChI=1S/C28H37F3N4O2/c1- 4-9-20(3)34-16-14-24(15-1 7-34)35(19-21-10-6-7-13-2 5(21)33-26(36)5-2)27(37)3 2-23-12-8-11-22(18-23)28( 29,30)31/h6-8,10-13,18,20 ,24H,4-5,9,14-17,19H2,1-3 H3,(H,32,37)(H,33,36)/t20 -/m1/s1; UHTIDTWXNLTVFU-HXUWFJFHSA-N |
CCCC(C)N1CCC(CC1)N(Cc2ccccc2NC(=O)CC)C(= O)Nc3cccc(c3)C(F)(F)F; CCC[CH](C)N1CCC(C C1)N(Cc2ccccc2NC(=O)CC)C(=O)Nc3cccc(c3)C (F)(F)F; CCC[C@@H](C)N1CCC(CC1)N(Cc2cccc c2NC(=O)CC)C(=O)Nc3cccc(c3)C(F)(F)F; FC( F)(F)c1cccc(c1)NC(=O)N(C2CCN(CC2)C(CCC)C )Cc3ccccc3NC(CC)=O |
N-{2-[({1-[(2R)-pentan-2-yl]piperidin-4-yl}{[3-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]phenyl}propanamide |
| 11080 |  8ZE CHEMBL4582404 ZINC000004271837 |
1 | C9 H10 O3 | InChI=1S/C9H10O3/c10-6-7- 1-2-8-9(5-7)12-4-3-11-8/h 1-2,5,10H,3-4,6H2; FFLHNBGNAWYMRH-UHFFFAOYSA-N |
c1cc2c(cc1CO)OCCO2; OCc1ccc2OCCOc2c1; O1 c2c(OCC1)cc(cc2)CO |
2,3-dihydro-1,4-benzodioxin-6-ylmethanol |
| 11081 |  8ZF CHEMBL4297522 DB15102 |
2 | C24 H27 F2 N5 O4 | InChI=1S/C24H27F2N5O4/c1- 4-30-21-14(11-27-23-16(21 )9-15(28-23)13-29-5-7-35- 8-6-29)12-31(24(30)32)22- 19(25)17(33-2)10-18(34-3) 20(22)26/h9-11H,4-8,12-13 H2,1-3H3,(H,27,28); HCDMJFOHIXMBOV-UHFFFAOYSA-N |
CCN1c2c3cc([nH]c3ncc2CN(C1=O)c4c(c(cc(c4 F)OC)OC)F)CN5CCOCC5; CCN1C(=O)N(Cc2cnc3[ nH]c(CN4CCOCC4)cc3c12)c5c(F)c(OC)cc(OC)c 5F |
11-[2,6-bis(fluoranyl)-3,5-dimethoxy-phenyl]-13-ethyl-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3,7-tetraen-12-one; Pemigatinib |
| 11082 |  8ZG |
8 | C21 H20 Cl F N4 O | InChI=1S/C21H20ClFN4O/c1- 2-20(28)26-7-9-27(10-8-26 )21-16-11-17(22)15(12-19( 16)24-13-25-21)14-5-3-4-6 -18(14)23/h3-6,11-13H,2,7 -10H2,1H3; JPFKOCMCIFOGHK-UHFFFAOYSA-N |
CCC(=O)N1CCN(CC1)c2ncnc3cc(c(Cl)cc23)c4c cccc4F; c3(c1ccccc1F)c(Cl)cc4c(N2CCN(CC2 )C(=O)CC)ncnc4c3; CCC(=O)N1CCN(CC1)c2c3c c(c(cc3ncn2)c4ccccc4F)Cl |
1-{4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one |
| 11083 |  8ZH |
1 | C23 H24 Cl N5 O2 S | InChI=1S/C23H24ClN5O2S/c1 -14-4-2-7-18(24)20(14)29- 22(31)19-13-26-23(32-19)2 8-17-6-3-5-15(12-17)21(30 )27-16-8-10-25-11-9-16/h2 -7,12-13,16,25H,8-11H2,1H 3,(H,26,28)(H,27,30)(H,29 ,31); CCCAUTZOBQTZLJ-UHFFFAOYSA-N |
Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O )NC4CCNCC4)Cl; Cc1cccc(Cl)c1NC(=O)c2sc(N c3cccc(c3)C(=O)NC4CCNCC4)nc2 |
~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-(piperidin-4-ylcarbamoyl)phenyl]amino]-1,3-thiazole-5-carboxamide |
| 11084 |  8ZI |
1 | C28 H47 N5 O6 | InChI=1S/C28H47N5O6/c1-26 (2,3)12-17(34)32-21(27(4, 5)6)25(39)33-13-15-18(28( 15,7)8)19(33)24(38)31-16( 20(35)22(29)36)11-14-9-10 -30-23(14)37/h14-16,18-21 ,35H,9-13H2,1-8H3,(H2,29, 36)(H,30,37)(H,31,38)(H,3 2,34)/t14-,15-,16-,18-,19 -,20+,21+/m0/s1; AQCHRJCCMXXILC-CMBJTQIYSA-N |
CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)CC( C)(C)C)C(=O)NC(CC3CCNC3=O)C(C(=O)N)O)C; CC(C)(C)CC(=O)N[CH](C(=O)N1C[CH]2[CH]([C H]1C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(N)= O)C2(C)C)C(C)(C)C; CC(C)(C)CC(=O)N[C@H]( C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H]( C[C@@H]3CCNC3=O)[C@@H](O)C(N)=O)C2(C)C)C (C)(C)C; CC1(C)C2C(C(=O)NC(CC3CCNC3=O)C( O)C(N)=O)N(CC21)C(=O)C(NC(=O)CC(C)(C)C)C (C)(C)C; CC1([C@@H]2[C@H]1[C@H](N(C2)C(= O)[C@H](C(C)(C)C)NC(=O)CC(C)(C)C)C(=O)N[ C@@H](C[C@@H]3CCNC3=O)[C@H](C(=O)N)O)C |
(1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| 11085 |  8ZJ |
0 | C15 H13 N3 O2 | InChI=1S/C15H13N3O2/c1-16 -15(20)11-7-8-18-13(19)9- 12(17-14(11)18)10-5-3-2-4 -6-10/h2-9,19H,1H3,(H,16, 20); AAXXCVSAFRNQEF-UHFFFAOYSA-N |
c3c(c2cc(O)n1c(c(cc1)C(NC)=O)n2)cccc3; C NC(=O)c1ccn2c1nc(cc2O)c3ccccc3; CNC(=O)c 1ccn2c(O)cc(nc12)c3ccccc3 |
4-hydroxy-N-methyl-2-phenylpyrrolo[1,2-a]pyrimidine-8-carboxamide |
| 11086 |  8ZK |
1 | C25 H28 Cl N5 O2 S | InChI=1S/C25H28ClN5O2S/c1 -3-16-11-17(23(32)29-18-7 -9-27-10-8-18)13-19(12-16 )30-25-28-14-21(34-25)24( 33)31-22-15(2)5-4-6-20(22 )26/h4-6,11-14,18,27H,3,7 -10H2,1-2H3,(H,28,30)(H,2 9,32)(H,31,33); AVCRYIXULVHLPG-UHFFFAOYSA-N |
CCc1cc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc( c1)C(=O)NC4CCNCC4; CCc1cc(cc(c1)Nc2ncc(s 2)C(=O)Nc3c(cccc3Cl)C)C(=O)NC4CCNCC4 |
~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-ethyl-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-1,3-thiazole-5-carboxamide |
| 11087 |  8ZL CHEMBL5080665 |
1 | C26 H35 N5 O7 S | InChI=1S/C26H35N5O7S/c1-2 7-21(32)10-11-22(33)31-12 -6-9-20(31)24(35)28-18-13 -38-26(37)17-8-5-4-7-16(1 7)14-39-15-19(29-23(18)34 )25(36)30(2)3/h4-5,7-8,18 -20H,6,9-15H2,1-3H3,(H,27 ,32)(H,28,35)(H,29,34)/t1 8-,19-,20+/m1/s1; DXVZHGSXTJTODF-AQNXPRMDSA-N |
CNC(=O)CCC(=O)N1CCC[CH]1C(=O)N[CH]2COC(= O)c3ccccc3CSC[CH](NC2=O)C(=O)N(C)C; CNC( =O)CCC(=O)N1CCC[C@H]1C(=O)N[C@@H]2COC(=O )c3ccccc3CSC[C@@H](NC2=O)C(=O)N(C)C; CNC (=O)CCC(=O)N1CCCC1C(=O)NC2COC(=O)c3ccccc 3CSCC(NC2=O)C(=O)N(C)C |
(5S,8R)-N,N-dimethyl-8-[[(2S)-1-[4-(methylamino)-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide |
| 11088 |  8ZM CHEMBL4065757 ZINC000006139807 |
3 | C10 H7 N5 O | InChI=1S/C10H7N5O/c16-9-6 -8(7-4-2-1-3-5-7)11-10-12 -13-14-15(9)10/h1-6,16H; ZEMGYOQXYFNSGE-UHFFFAOYSA-N |
c3(c1nc2n(c(c1)O)nnn2)ccccc3; c1ccc(cc1) c2cc(n3c(n2)nnn3)O; Oc1cc(nc2nnnn12)c3cc ccc3 |
5-phenyltetrazolo[1,5-a]pyrimidin-7-ol |
| 11089 |  8ZN |
1 | C24 H23 Cl F3 N5 O2 S | InChI=1S/C24H23ClF3N5O2S/ c1-13-3-2-4-18(25)20(13)3 3-22(35)19-12-30-23(36-19 )32-17-10-14(9-15(11-17)2 4(26,27)28)21(34)31-16-5- 7-29-8-6-16/h2-4,9-12,16, 29H,5-8H2,1H3,(H,30,32)(H ,31,34)(H,33,35); AMLFZMSYVMSKCA-UHFFFAOYSA-N |
Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cc(cc(c3)C(F) (F)F)C(=O)NC4CCNCC4)nc2; Cc1cccc(c1NC(=O )c2cnc(s2)Nc3cc(cc(c3)C(F)(F)F)C(=O)NC4C CNCC4)Cl |
~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-(piperidin-4-ylcarbamoyl)-5-(trifluoromethyl)phenyl]amino]-1,3-thiazole-5-carboxamide |
| 11090 |  8ZO |
1 | C12 H12 O4 S | InChI=1S/C12H12O4S/c1-2-7 -16-12(13)10-8-17(14,15)1 1-6-4-3-5-9(10)11/h2-6,10 H,1,7-8H2/t10-/m1/s1; FZYNHWOAZRRURO-SNVBAGLBSA-N |
C=CCOC(=O)[C@@H]1C[S](=O)(=O)c2ccccc12; C=CCOC(=O)[C@@H]1CS(=O)(=O)c2c1cccc2; C= CCOC(=O)[CH]1C[S](=O)(=O)c2ccccc12; C=CC OC(=O)C1CS(=O)(=O)c2c1cccc2 |
prop-2-enyl (3R)-1,1-bis(oxidanylidene)-2,3-dihydro-1-benzothiophene-3-carboxylate |
| 11091 |  8ZP |
0 | C21 H21 N3 O4 | InChI=1S/C21H21N3O4/c25-1 8-12-17(13-6-2-1-3-7-13)2 2-19-15(10-11-24(18)19)20 (26)23-16-9-5-4-8-14(16)2 1(27)28/h1-3,6-7,10-12,14 ,16,25H,4-5,8-9H2,(H,23,2 6)(H,27,28)/t14-,16+/m1/s 1; MWJZGDMHPDPJGC-ZBFHGGJFSA-N |
c1ccc(cc1)c2cc(n3ccc(c3n2)C(=O)N[C@H]4CC CC[C@H]4C(=O)O)O; c1ccc(cc1)c2cc(n3ccc(c 3n2)C(=O)NC4CCCCC4C(=O)O)O; OC(=O)[C@@H] 1CCCC[C@@H]1NC(=O)c2ccn3c(O)cc(nc23)c4cc ccc4; OC(=O)[CH]1CCCC[CH]1NC(=O)c2ccn3c( O)cc(nc23)c4ccccc4; c1ccccc1c4cc(O)n2c(c (cc2)C(NC3CCCCC3C(O)=O)=O)n4 |
(1R,2S)-2-[(4-hydroxy-2-phenylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]cyclohexane-1-carboxylic acid |
| 11092 |  8ZQ |
1 | C29 H29 Cl N6 O2 S | InChI=1S/C29H29ClN6O2S/c1 -17-5-4-7-23(30)26(17)36- 28(38)25-16-33-29(39-25)3 5-21-14-18(22-6-2-3-8-24( 22)31)13-19(15-21)27(37)3 4-20-9-11-32-12-10-20/h2- 8,13-16,20,32H,9-12,31H2, 1H3,(H,33,35)(H,34,37)(H, 36,38); IPDDCJRBTYYNRD-UHFFFAOYSA-N |
Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(cc(c3)C(= O)NC4CCNCC4)c5ccccc5N)Cl; Cc1cccc(Cl)c1N C(=O)c2sc(Nc3cc(cc(c3)c4ccccc4N)C(=O)NC5 CCNCC5)nc2 |
2-[[3-(2-aminophenyl)-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide |
| 11093 |  8ZR |
2 | C10 H14 Cu N4 S | InChI=1S/C10H14N4S.Cu/c1- 8-5-4-6-9(12-8)7-11-13-10 (15)14(2)3;/h4-7H,1-3H3,( H,13,15);/b11-7+;; ZYDBCACRMLYTBZ-RVDQCCQOSA-N |
[Cu].CN(C)C(=S)NN=Cc1cccc(C)n1; CC1=CC=C C2=[N]1[Cu]3[N](=C2)NC(=[S]3)N(C)C |
~{N},~{N},12-trimethyl-3$l^{3}-thia-1$l^{4},5,6$l^{4}-triaza-2$l^{3}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,6,9,11-pentaen-4-amine |
| 11094 |  8ZS |
0 | C17 H17 N3 O3 | InChI=1S/C17H17N3O3/c1-11 (10-21)18-17(23)13-7-8-20 -15(22)9-14(19-16(13)20)1 2-5-3-2-4-6-12/h2-9,11,21 -22H,10H2,1H3,(H,18,23)/t 11-/m0/s1; ITBCNKWLEPCZJP-NSHDSACASA-N |
C[C@@H](CO)NC(=O)c1ccn2c1nc(cc2O)c3ccccc 3; C[C@@H](CO)NC(=O)c1ccn2c(O)cc(nc12)c3 ccccc3; CC(CO)NC(=O)c1ccn2c1nc(cc2O)c3cc ccc3; C[CH](CO)NC(=O)c1ccn2c(O)cc(nc12)c 3ccccc3; c1ccccc1c2cc(O)n3ccc(c3n2)C(NC( CO)C)=O |
4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2-phenylpyrrolo[1,2-a]pyrimidine-8-carboxamide |
| 11095 |  8ZT |
1 | C25 H28 Cl N5 O3 S | InChI=1S/C25H28ClN5O3S/c1 -17-3-2-4-21(26)23(17)29- 24(32)22-16-27-25(35-22)2 8-18-13-19(30-5-9-33-10-6 -30)15-20(14-18)31-7-11-3 4-12-8-31/h2-4,13-16H,5-1 2H2,1H3,(H,27,28)(H,29,32 ); FISCIEKUXURIRB-UHFFFAOYSA-N |
Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(cc(c3)N4C COCC4)N5CCOCC5)Cl; Cc1cccc(Cl)c1NC(=O)c2 sc(Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)nc2 |
~{N}-(2-chloranyl-6-methyl-phenyl)-2-[(3,5-dimorpholin-4-ylphenyl)amino]-1,3-thiazole-5-carboxamide |
| 11096 |  8ZU CHEMBL116159 ZINC000000157748 |
3 | C10 H12 O2 | InChI=1S/C10H12O2/c1-2-3- 8-4-6-9(7-5-8)10(11)12/h4 -7H,2-3H2,1H3,(H,11,12); ATZHGRNFEFVDDJ-UHFFFAOYSA-N |
CCCc1ccc(cc1)C(=O)O; CCCc1ccc(cc1)C(O)=O | 4-propylbenzoic acid |
| 11097 |  8ZV CHEMBL3970282 |
2 | C28 H38 N2 O9 S | InChI=1S/C28H38N2O9S/c1-3 5-14-16-37-24-18-23(19-25 (20-24)38-17-15-36-2)27(3 1)29-11-13-39-28(32)26-10 -6-7-12-30(26)40(33,34)21 -22-8-4-3-5-9-22/h3-5,8-9 ,18-20,26H,6-7,10-17,21H2 ,1-2H3,(H,29,31)/t26-/m0/ s1; SJJQRFSCVQPRPK-SANMLTNESA-N |
COCCOc1cc(OCCOC)cc(c1)C(=O)NCCOC(=O)[C@@ H]2CCCCN2[S](=O)(=O)Cc3ccccc3; C(CNC(c1c c(cc(OCCOC)c1)OCCOC)=O)OC(C2CCCCN2S(Cc3c cccc3)(=O)=O)=O; COCCOc1cc(cc(c1)OCCOC)C (=O)NCCOC(=O)C2CCCCN2S(=O)(=O)Cc3ccccc3; COCCOc1cc(cc(c1)OCCOC)C(=O)NCCOC(=O)[C@ @H]2CCCCN2S(=O)(=O)Cc3ccccc3; COCCOc1cc( OCCOC)cc(c1)C(=O)NCCOC(=O)[CH]2CCCCN2[S] (=O)(=O)Cc3ccccc3 |
2-{[3,5-bis(2-methoxyethoxy)benzene-1-carbonyl]amino}ethyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate |
| 11098 |  8ZW |
1 | C22 H23 Cl N4 O4 S2 | InChI=1S/C22H23ClN4O4S2/c 1-14-4-3-5-18(23)20(14)26 -21(28)19-13-24-22(32-19) 25-15-10-16(27-6-8-31-9-7 -27)12-17(11-15)33(2,29)3 0/h3-5,10-13H,6-9H2,1-2H3 ,(H,24,25)(H,26,28); JWVBEFCCTKVFPM-UHFFFAOYSA-N |
Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cc(cc(c3)[S]( C)(=O)=O)N4CCOCC4)nc2; Cc1cccc(c1NC(=O)c 2cnc(s2)Nc3cc(cc(c3)S(=O)(=O)C)N4CCOCC4) Cl |
~{N}-(2-chloranyl-6-methyl-phenyl)-2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl)amino]-1,3-thiazole-5-carboxamide |
| 11099 |  8ZX CHEMBL449635 ZINC000000161203 |
8 | C8 H9 N O2 | InChI=1S/C8H9NO2/c1-11-7- 4-2-6(3-5-7)8(9)10/h2-5H, 1H3,(H2,9,10); GUCPYIYFQVTFSI-UHFFFAOYSA-N |
COc1ccc(cc1)C(=O)N; COc1ccc(cc1)C(N)=O | 4-methoxybenzamide |
| 11100 |  8ZZ |
2 | C23 H23 Cl F N5 O2 S | InChI=1S/C23H23ClFN5O2S/c 1-13-4-2-7-16(24)20(13)30 -22(32)19-12-27-23(33-19) 28-15-6-3-5-14(10-15)21(3 1)29-18-8-9-26-11-17(18)2 5/h2-7,10,12,17-18,26H,8- 9,11H2,1H3,(H,27,28)(H,29 ,31)(H,30,32)/t17-,18-/m1 /s1; RRUBGRARVNLPQT-QZTJIDSGSA-N |
Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O) N[C@@H]4CCNC[C@H]4F)nc2; Cc1cccc(c1NC(=O )c2cnc(s2)Nc3cccc(c3)C(=O)N[C@@H]4CCNC[C @H]4F)Cl; Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc cc(c3)C(=O)NC4CCNCC4F)Cl; Cc1cccc(Cl)c1N C(=O)c2sc(Nc3cccc(c3)C(=O)N[CH]4CCNC[CH] 4F)nc2 |
~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[[(3~{R},4~{R})-3-fluoranylpiperidin-4-yl]carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide |
| 11101 |  900 CHEMBL429743 ZINC000016052730 |
2 | C28 H21 Cl N2 O4 | InChI=1S/C28H21ClN2O4/c1- 33-26-15-23-24(16-27(26)3 4-2)30-13-12-25(23)35-20- 10-11-21-17(14-20)4-3-5-2 2(21)28(32)31-19-8-6-18(2 9)7-9-19/h3-16H,1-2H3,(H, 31,32); WUBFAXNVDMCVIO-UHFFFAOYSA-N |
COc1cc2nccc(Oc3ccc4c(cccc4C(=O)Nc5ccc(Cl )cc5)c3)c2cc1OC; COc1cc2c(ccnc2cc1OC)Oc3 ccc4c(c3)cccc4C(=O)Nc5ccc(cc5)Cl; Clc1cc c(cc1)NC(=O)c5cccc4cc(Oc2c3cc(OC)c(OC)cc 3ncc2)ccc45 |
N-(4-chlorophenyl)-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide |
| 11102 |  901 ZINC000003991177 |
1 | C32 H40 N4 O10 S | InChI=1S/C32H40N4O10S/c1- 4-21-17-20(12-13-25(21)36 (29(40)32(45)46)26-10-6-5 -9-22(26)30(41)42)18-24(3 4-19(2)37)28(39)33-15-8-7 -11-27(38)35-23(31(43)44) 14-16-47-3/h5-6,9-10,12-1 3,17,23-24H,4,7-8,11,14-1 6,18H2,1-3H3,(H,33,39)(H, 34,37)(H,35,38)(H,41,42)( H,43,44)(H,45,46)/t23-,24 -/m0/s1; JYWLVKREVMTEJA-ZEQRLZLVSA-N |
CCc1cc(C[CH](NC(C)=O)C(=O)NCCCCC(=O)N[CH ](CCSC)C(O)=O)ccc1N(C(=O)C(O)=O)c2ccccc2 C(O)=O; CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCC C(=O)N[C@@H](CCSC)C(O)=O)ccc1N(C(=O)C(O) =O)c2ccccc2C(O)=O; CCc1cc(ccc1N(c2ccccc2 C(=O)O)C(=O)C(=O)O)CC(C(=O)NCCCCC(=O)NC( CCSC)C(=O)O)NC(=O)C; CCc1cc(ccc1N(c2cccc c2C(=O)O)C(=O)C(=O)O)C[C@@H](C(=O)NCCCCC (=O)N[C@@H](CCSC)C(=O)O)NC(=O)C; O=C(N(c 1ccccc1C(=O)O)c2ccc(cc2CC)CC(C(=O)NCCCCC (=O)NC(C(=O)O)CCSC)NC(=O)C)C(=O)O |
2-[(4-{2-ACETYLAMINO-2-[4-(1-CARBOXY-3-METHYLSULFANYL-PROPYLCARBAMOYL)-BUTYLCARBAMOYL]-ETHYL}-2-ETHYL-PHENYL)-OXALYL-AM INO]-BENZOIC ACID; COMPOUND 19 |
| 11103 |  902 CHEMBL241070 ZINC000024926382 |
1 | C25 H25 Br N6 O5 S2 | InChI=1S/C25H25BrN6O5S2/c 26-21-22(37-14-20(33)34)2 4(25-28-30-31-29-25)38-23 (21)17-7-4-8-19(13-17)27- 18-9-11-32(12-10-18)39(35 ,36)15-16-5-2-1-3-6-16/h1 -8,13,18,27H,9-12,14-15H2 ,(H,33,34)(H,28,29,30,31); XUNHAAXAXQCMHA-UHFFFAOYSA-N |
c1ccc(cc1)CS(=O)(=O)N2CCC(CC2)Nc3cccc(c3 )c4c(c(c(s4)c5n[nH]nn5)OCC(=O)O)Br; O=S( =O)(N4CCC(Nc1cccc(c1)c2sc(c(OCC(=O)O)c2B r)c3nnnn3)CC4)Cc5ccccc5; OC(=O)COc1c(Br) c(sc1c2n[nH]nn2)c3cccc(NC4CCN(CC4)[S](=O )(=O)Cc5ccccc5)c3 |
{[5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL)-4-BROMO-2-(2H-TETRAZOL-5-YL)-3-THIENYL]OXY}ACETIC ACID |
| 11104 |  903 CHEMBL357488 DB02432 ZINC000024662085 |
1 | C35 H36 F N3 O9 | InChI=1S/C35H36FN3O9/c1-2 1(40)37-29(19-23-13-16-27 (26(18-23)32(43)48-2)35(3 6,33(44)45)34(46)47)30(41 )38-28-10-6-7-17-39(31(28 )42)20-22-11-14-25(15-12- 22)24-8-4-3-5-9-24/h3-5,8 -9,11-16,18,28-29H,6-7,10 ,17,19-20H2,1-2H3,(H,37,4 0)(H,38,41)(H,44,45)(H,46 ,47)/t28-,29-/m0/s1; RLLAUERCSKPFGD-VMPREFPWSA-N |
CC(=O)N[C@@H](Cc1ccc(c(c1)C(=O)OC)C(C(=O )O)(C(=O)O)F)C(=O)N[C@H]2CCCCN(C2=O)Cc3c cc(cc3)c4ccccc4; COC(=O)c1cc(C[C@H](NC(C )=O)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc 4)C2=O)ccc1C(F)(C(O)=O)C(O)=O; COC(=O)c1 cc(C[CH](NC(C)=O)C(=O)N[CH]2CCCCN(Cc3ccc (cc3)c4ccccc4)C2=O)ccc1C(F)(C(O)=O)C(O)= O; O=C(O)C(F)(C(=O)O)c1c(C(=O)OC)cc(cc1) CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc 2)cc3)CCCC4; CC(=O)NC(Cc1ccc(c(c1)C(=O)O C)C(C(=O)O)(C(=O)O)F)C(=O)NC2CCCCN(C2=O) Cc3ccc(cc3)c4ccccc4 |
2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-METHOXYCARBONYL-PHENYL}-2-FLUORO-MALONIC ACID; RU90395 |
| 11105 |  904 CHEMBL4206836 ZINC000144822687 |
1 | C24 H22 F2 N6 O3 S | InChI=1S/C24H22F2N6O3S/c1 -3-32(2)36(34,35)31-19-7- 6-18(25)20(21(19)26)22(33 )17-12-30-24-16(17)8-14(9 -29-24)15-10-27-23(28-11- 15)13-4-5-13/h6-13,31H,3- 5H2,1-2H3,(H,29,30); DKNZQPXIIHLUHU-UHFFFAOYSA-N |
O=S(=O)(N(CC)C)Nc1ccc(F)c(c1F)C(=O)c3c2c c(cnc2nc3)c4cnc(nc4)C5CC5; CCN(C)S(=O)(= O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4 cnc(nc4)C5CC5)F; CCN(C)[S](=O)(=O)Nc1ccc (F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4cnc(nc 4)C5CC5 |
N'-(3-{[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)-N-ethyl-N-methylsulfuric diamide |
| 11106 |  905 CHEMBL1230642 ZINC000012338906 |
1 | C25 H28 F N5 O6 S | InChI=1S/C25H28FN5O6S/c1- 3-36-16-12-19(22(26)21(13 -16)37-4-2)23(30-15-8-9-1 8(24(28)29)20(32)11-15)25 (33)31-38(34,35)17-7-5-6- 14(27)10-17/h5-13,23,30,3 2H,3-4,27H2,1-2H3,(H3,28, 29)(H,31,33)/t23-/m1/s1; MLPXCKVDBGAVRJ-HSZRJFAPSA-N |
CCOc1cc(OCC)c(F)c(c1)[CH](Nc2ccc(C(N)=N) c(O)c2)C(=O)N[S](=O)(=O)c3cccc(N)c3; [H] N=C(c1ccc(cc1O)NC(c2cc(cc(c2F)OCC)OCC)C( =O)NS(=O)(=O)c3cccc(c3)N)N; CCOc1cc(OCC) c(F)c(c1)[C@@H](Nc2ccc(C(N)=N)c(O)c2)C(= O)N[S](=O)(=O)c3cccc(N)c3; O=S(=O)(c1ccc c(N)c1)NC(=O)C(c2cc(OCC)cc(OCC)c2F)Nc3cc c(C(=[N@H])N)c(O)c3; [H]/N=C(/c1ccc(cc1O )N[C@H](c2cc(cc(c2F)OCC)OCC)C(=O)NS(=O)( =O)c3cccc(c3)N)\N |
(R)-4-[2-(3-AMINO-BENZENESULFONYLAMINO)-1-(3,5-DIETHOXY-2-FLUOROPHENYL)-2-OXO-ETHYLAMINO]-2-HYDROXY-BENZAMIDINE |
| 11107 |  906 ZINC000098208611 |
2 | C23 H31 N5 O3 | InChI=1S/C23H31N5O3/c1-3- 31-26-17-19-4-6-21(7-5-19 )30-15-10-18(2)9-12-27-13 -14-28(23(27)29)20-8-11-2 5-22(24)16-20/h4-8,11,16- 18H,3,9-10,12-15H2,1-2H3, (H2,24,25)/b26-17+/t18-/m 0/s1; SRJKGDFZRYDLKM-WYZSWBMLSA-N |
CCO/N=C/c1ccc(cc1)OCC[C@@H](C)CCN2CCN(C2 =O)c3ccnc(c3)N; O=C2N(c1ccnc(N)c1)CCN2CC C(CCOc3ccc(\C=N\OCC)cc3)C; CCON=Cc1ccc(c c1)OCCC(C)CCN2CCN(C2=O)c3ccnc(c3)N; CCON =Cc1ccc(OCC[CH](C)CCN2CCN(C2=O)c3ccnc(N) c3)cc1; CCO/N=C/c1ccc(OCC[C@@H](C)CCN2CC N(C2=O)c3ccnc(N)c3)cc1 |
1-(2-aminopyridin-4-yl)-3-[(3S)-5-{4-[(E)-(ethoxyimino)methyl]phenoxy}-3-methylpentyl]imidazolidin-2-one |
| 11108 |  907 CHEMBL48608 DB04215 ZINC000033359893 |
2 | C16 H14 Br N3 O | InChI=1S/C16H14BrN3O/c1-8 -4-11(15(21)12(17)5-8)14- 7-10-6-9(16(18)19)2-3-13( 10)20-14/h2-7,20-21H,1H3, (H3,18,19); BVTBOJXEAPSOEB-UHFFFAOYSA-N |
Cc1cc(c(c(c1)Br)[O-])c2cc3cc(ccc3[nH]2)C (=[NH2+])N; Brc3cc(cc(c2cc1cc(ccc1n2)\C( =[NH2+])N)c3[O-])C; Cc1cc(Br)c([O-])c(c1 )c2[nH]c3ccc(cc3c2)C(N)=[NH2+] |
2-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-6-BROMO-4-METHYLBENZENOLATE; CRA_9076 |
| 11109 |  908 CHEMBL4204999 |
2 | C27 H30 N4 O4 | InChI=1S/C27H30N4O4/c1-16 (2)31-27(34)21-7-5-4-6-20 (21)25(30-31)19-12-13-23( 35-3)22(14-19)17-8-10-18( 11-9-17)26(33)29-15-24(28 )32/h4-5,8-14,16,20-21H,6 -7,15H2,1-3H3,(H2,28,32)( H,29,33)/t20-,21+/m0/s1; STNWAGAHKRPYDJ-LEWJYISDSA-N |
CC(C)N1C(=O)[C@@H]2CC=CC[C@@H]2C(=N1)c3c cc(c(c3)c4ccc(cc4)C(=O)NCC(=O)N)OC; COc1 ccc(cc1c2ccc(cc2)C(=O)NCC(N)=O)C3=NN(C(C )C)C(=O)[CH]4CC=CC[CH]34; CC(C)N1C(=O)C2 CC=CCC2C(=N1)c3ccc(c(c3)c4ccc(cc4)C(=O)N CC(=O)N)OC; COc1ccc(cc1c2ccc(cc2)C(=O)NC C(N)=O)C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H ]34 |
4-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(2-azanyl-2-oxidanylidene-ethyl)benzamide |
| 11110 |  909 |
1 | C27 H30 N6 O2 | InChI=1S/C27H30N6O2/c1-16 -24(17(2)34)25(19-5-7-20( 8-6-19)29-18(3)35)26(28-1 6)27-30-22-10-9-21(15-23( 22)31-27)33-13-11-32(4)12 -14-33/h5-10,15,28H,11-14 H2,1-4H3,(H,29,35)(H,30,3 1); LLOIMHBHMFEZKV-UHFFFAOYSA-N |
Cc1c(c(c([nH]1)c2[nH]c3cc(ccc3n2)N4CCN(C C4)C)c5ccc(cc5)NC(=O)C)C(=O)C; CN1CCN(CC 1)c2ccc3nc([nH]c3c2)c4[nH]c(C)c(C(C)=O)c 4c5ccc(NC(C)=O)cc5 |
N-[4-[4-ethanoyl-5-methyl-2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]phenyl]ethanamide |
| 11111 |  90A |
1 | C13 H25 N O7 | InChI=1S/C13H25NO7/c1-12( 15)14-3-5-19-7-9-21-11-10 -20-8-6-18-4-2-13(16)17/h 2-11H2,1H3,(H,14,15)(H,16 ,17); QYCYVPYJQWWUNK-UHFFFAOYSA-N |
CC(=O)NCCOCCOCCOCCOCCC(O)=O; CC(=O)NCCOC COCCOCCOCCC(=O)O; C(NC(C)=O)COCCOCCOCCOC CC(O)=O |
2-oxo-6,9,12,15-tetraoxa-3-azaoctadecan-18-oic acid |
| 11112 |  90B |
1 | C23 H23 Br Cl N5 O2 S | InChI=1S/C23H23BrClN5O2S/ c1-13-3-2-4-18(25)20(13)3 0-22(32)19-12-27-23(33-19 )29-17-10-14(9-15(24)11-1 7)21(31)28-16-5-7-26-8-6- 16/h2-4,9-12,16,26H,5-8H2 ,1H3,(H,27,29)(H,28,31)(H ,30,32); QPHLKSOMHMCVPZ-UHFFFAOYSA-N |
Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(cc(c3)Br) C(=O)NC4CCNCC4)Cl; Cc1cccc(Cl)c1NC(=O)c2 sc(Nc3cc(Br)cc(c3)C(=O)NC4CCNCC4)nc2 |
2-[[3-bromanyl-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide |
| 11113 |  90C CHEMBL4597043 |
3 | C30 H36 N2 O2 | InChI=1S/C30H36N2O2/c1-23 (2)31-18-20-32(21-19-31)2 7-14-10-25(11-15-27)30(26 -12-16-28(34)17-13-26)29( 9-6-22-33)24-7-4-3-5-8-24 /h3-5,7-8,10-17,23,33-34H ,6,9,18-22H2,1-2H3/b30-29 +; RUUIHSHMHGOGMZ-QVIHXGFCSA-N |
CC(C)N1CCN(CC1)c2ccc(cc2)C(=C(CCCO)c3ccc cc3)c4ccc(cc4)O; CC(C)N1CCN(CC1)c2ccc(cc 2)C(c3ccc(O)cc3)=C(CCCO)c4ccccc4; CC(C)N 1CCN(CC1)c2ccc(cc2)/C(c3ccc(O)cc3)=C(/CC CO)c4ccccc4 |
4-[5-oxidanyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol |
| 11114 |  90D |
4 | C30 H42 F N3 O4 | InChI=1S/C30H42FN3O4/c1-4 -22-10-5-11-23(20-22)28-2 5(13-6-14-26(28)31)30(37, 16-9-18-33-29(36)38-3)24- 12-8-19-34(21-24)27(35)15 -7-17-32-2/h5-6,10-11,13- 14,20,24,32,37H,4,7-9,12, 15-19,21H2,1-3H3,(H,33,36 )/t24-,30+/m1/s1; ZTHQDSYJEPZECE-HLADLETHSA-N |
CCc1cccc(c1)c2c(cccc2F)[C@](CCCNC(=O)OC) ([C@@H]3CCCN(C3)C(=O)CCCNC)O; CCc3cccc(c 1c(cccc1F)C(CCCNC(=O)OC)(O)C2CCCN(C2)C(= O)CCCNC)c3; CCc1cccc(c1)c2c(cccc2F)C(CCC NC(=O)OC)(C3CCCN(C3)C(=O)CCCNC)O; CCc1cc cc(c1)c2c(F)cccc2[C](O)(CCCNC(=O)OC)[CH] 3CCCN(C3)C(=O)CCCNC; CCc1cccc(c1)c2c(F)c ccc2[C@](O)(CCCNC(=O)OC)[C@@H]3CCCN(C3)C (=O)CCCNC |
methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl}butyl]carbamate |
| 11115 |  90E |
1 | C23 H22 Cl F2 N5 O2 S | InChI=1S/C23H22ClF2N5O2S/ c1-13-4-2-7-16(24)19(13)3 1-21(33)17-11-28-22(34-17 )29-15-6-3-5-14(10-15)20( 32)30-18-8-9-27-12-23(18, 25)26/h2-7,10-11,18,27H,8 -9,12H2,1H3,(H,28,29)(H,3 0,32)(H,31,33)/t18-/m1/s1; HZPGXKUXZFAZJJ-GOSISDBHSA-N |
Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O) N[C@@H]4CCNCC4(F)F)nc2; Cc1cccc(c1NC(=O) c2cnc(s2)Nc3cccc(c3)C(=O)N[C@@H]4CCNCC4( F)F)Cl; Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc( c3)C(=O)N[CH]4CCNCC4(F)F)nc2; Cc1cccc(c1 NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NC4CCNCC4 (F)F)Cl |
2-[[3-[[(4~{R})-3,3-bis(fluoranyl)piperidin-4-yl]carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide |
| 11116 |  90F |
3 | C32 H36 Cl2 F N7 O3 | InChI=1S/C32H36Cl2FN7O3/c 1-3-29(43)37-28-15-21(41- 8-6-20(7-9-41)42-10-12-44 -13-11-42)14-26(35)31(28) 38-32-23-16-22(4-5-27(23) 39-40-32)45-19(2)30-24(33 )17-36-18-25(30)34/h4-5,1 4-20H,3,6-13H2,1-2H3,(H,3 7,43)(H2,38,39,40)/t19-/m 1/s1; DZCSXXJKTFXZJX-LJQANCHMSA-N |
CCC(=O)Nc1cc(cc(c1Nc2c3cc(ccc3[nH]n2)OC( C)c4c(cncc4Cl)Cl)F)N5CCC(CC5)N6CCOCC6; C CC(=O)Nc1cc(cc(F)c1Nc2n[nH]c3ccc(O[CH](C )c4c(Cl)cncc4Cl)cc23)N5CCC(CC5)N6CCOCC6; CCC(=O)Nc1cc(cc(c1Nc2c3cc(ccc3[nH]n2)O[ C@H](C)c4c(cncc4Cl)Cl)F)N5CCC(CC5)N6CCOC C6; CCC(=O)Nc1cc(cc(F)c1Nc2n[nH]c3ccc(O[ C@H](C)c4c(Cl)cncc4Cl)cc23)N5CCC(CC5)N6C COCC6 |
~{N}-[2-[[5-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-1~{H}-indazol-3-yl]amino]-3-fluoranyl-5-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propanamide |
| 11117 |  90G CHEMBL483874 ZINC000040943187 |
2 | C11 H10 Cl N3 O S | InChI=1S/C11H10ClN3OS/c12 -8-3-1-7(2-4-8)9-5-10(15- 14-9)13-11(16)6-17/h1-5,1 7H,6H2,(H2,13,14,15,16); JALQHWDJULITDF-UHFFFAOYSA-N |
SCC(=O)Nc1[nH]nc(c1)c2ccc(Cl)cc2; c1cc(c cc1c2cc([nH]n2)NC(=O)CS)Cl; O=C(CS)Nc1cc (nn1)c2ccc(cc2)Cl |
N-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-2-sulfanylacetamide |
| 11118 |  90H |
1 | C25 H38 F3 N5 O6 | InChI=1S/C25H38F3N5O6/c1- 23(2,3)17(32-22(39)25(26, 27)28)21(38)33-10-12-14(2 4(12,4)5)15(33)19(36)31-1 3(16(34)20(37)29-6)9-11-7 -8-30-18(11)35/h11-17,34H ,7-10H2,1-6H3,(H,29,37)(H ,30,35)(H,31,36)(H,32,39) /t11-,12-,13-,14-,15-,16+ ,17+/m0/s1; QDKCXRMRZLIIFP-OGEQHFGCSA-N |
CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C (C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](C[C@ @H]3CCNC3=O)[C@H](C(=O)NC)O)C; CNC(=O)[C H](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH]2[CH]3 [CH](CN2C(=O)[CH](NC(=O)C(F)(F)F)C(C)(C) C)C3(C)C; CNC(=O)[C@H](O)[C@H](C[C@@H]1C CNC1=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O )[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C3(C)C; CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F )(F)F)C(=O)NC(CC3CCNC3=O)C(C(=O)NC)O)C; CC1(C)C2C(C(=O)NC(CC3CCNC3=O)C(O)C(=O)NC )N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C |
(1R,2S,5S)-N-{(2S,3R)-3-hydroxy-4-(methylamino)-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| 11119 |  90I |
2 | C29 H36 N4 O6 | InChI=1S/C29H36N4O6/c34-2 5(28(37)31-15-13-20-8-3-1 -4-9-20)23(18-22-14-16-30 -26(22)35)32-27(36)24-12- 7-17-33(24)29(38)39-19-21 -10-5-2-6-11-21/h1-6,8-11 ,22-25,34H,7,12-19H2,(H,3 0,35)(H,31,37)(H,32,36)/t 22-,23-,24-,25+/m0/s1; AJCTZJFZKXWMHB-OJJQZRKESA-N |
c1ccc(cc1)CCNC(=O)C(C(CC2CCNC2=O)NC(=O)C 3CCCN3C(=O)OCc4ccccc4)O; O[CH]([CH](C[CH ]1CCNC1=O)NC(=O)[CH]2CCCN2C(=O)OCc3ccccc 3)C(=O)NCCc4ccccc4; c1ccc(cc1)CCNC(=O)[C @@H]([C@H](C[C@@H]2CCNC2=O)NC(=O)[C@@H]3 CCCN3C(=O)OCc4ccccc4)O; O[C@H]([C@H](C[C @@H]1CCNC1=O)NC(=O)[C@@H]2CCCN2C(=O)OCc3 ccccc3)C(=O)NCCc4ccccc4 |
benzyl (S)-2-(((S)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)-4-(phenethylamino)butan-2-yl)carbamoyl)pyrrolidine-1-carboxylate; (phenylmethyl) (2S)-2-[[(2S)-3,4-bis(oxidanylidene)-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]-4-(2-phenylethylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate |
| 11120 |  90J |
2 | C11 H10 F N3 O S | InChI=1S/C11H10FN3OS/c12- 8-3-1-7(2-4-8)9-5-13-15-1 1(9)14-10(16)6-17/h1-5,17 H,6H2,(H2,13,14,15,16); HWWIANSIKWTQRY-UHFFFAOYSA-N |
Fc1ccc(cc1)c2c[nH]nc2NC(=O)CS; c2c(c1ccc (F)cc1)c(nn2)NC(=O)CS; c1cc(ccc1c2c[nH]n c2NC(=O)CS)F |
N-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide |
| 11121 |  90K |
1 | C24 H20 Cl N5 O2 S | InChI=1S/C24H20ClN5O2S/c1 -14-5-2-10-19(25)21(14)30 -23(32)20-13-27-24(33-20) 29-17-8-3-6-15(11-17)22(3 1)28-18-9-4-7-16(26)12-18 /h2-13H,26H2,1H3,(H,27,29 )(H,28,31)(H,30,32); LNMMQCKJDHNCQP-UHFFFAOYSA-N |
Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O) Nc4cccc(N)c4)nc2; Cc1cccc(c1NC(=O)c2cnc( s2)Nc3cccc(c3)C(=O)Nc4cccc(c4)N)Cl |
2-[[3-[(3-aminophenyl)carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide |
| 11122 |  90L |
1 | C29 H48 O4 | InChI=1S/C29H48O4/c1-20(8 -5-15-28(2,3)33)24-13-14- 25-22(9-6-16-29(24,25)4)1 2-11-21-18-26(31)23(10-7- 17-30)27(32)19-21/h9,11-1 2,18,20,23-27,30-33H,5-8, 10,13-17,19H2,1-4H3/b12-1 1+/t20-,23+,24-,25-,26-,2 7-,29-/m1/s1; FSKKMLBYNCANGG-LIDHDOQTSA-N |
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2C(=CCC [C@]12C)\C=C\C3=C[C@@H](O)[C@H](CCCO)[C@ H](O)C3; CC(CCCC(C)(C)O)C1CCC2C1(CCC=C2C =CC3=CC(C(C(C3)O)CCCO)O)C; C[C@H](CCCC(C )(C)O)[C@H]1CC[C@H]2[C@@]1(CCC=C2/C=C/C3 =C[C@H]([C@@H]([C@@H](C3)O)CCCO)O)C; C[C H](CCCC(C)(C)O)[CH]1CC[CH]2C(=CCC[C]12C) C=CC3=C[CH](O)[CH](CCCO)[CH](O)C3 |
(1R,2R,3R)-5-[(E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]e thenyl]-2-(3-oxidanylpropyl)cyclohex-4-ene-1,3-diol; (1R,2R,3R)-5-[(E)-2-{(1R,3aS,7aR)-1-[(R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl }vinyl]-2-(3-hydroxypropyl)cyclohex-4-ene-1,3-diol |
| 11123 |  90M |
2 | C12 H12 F N3 O S | InChI=1S/C12H12FN3OS/c1-7 -11(8-2-4-9(13)5-3-8)15-1 6-12(7)14-10(17)6-18/h2-5 ,18H,6H2,1H3,(H2,14,15,16 ,17); OEKXLMYSWGDSPL-UHFFFAOYSA-N |
n2c(c(c(c1ccc(cc1)F)n2)C)NC(=O)CS; Cc1c( n[nH]c1NC(=O)CS)c2ccc(cc2)F; Cc1c([nH]nc 1c2ccc(F)cc2)NC(=O)CS |
N-[3-(4-fluorophenyl)-4-methyl-1H-pyrazol-5-yl]-2-sulfanylacetamide |
| 11124 |  90N |
1 | C22 H19 Cl N8 O2 S | InChI=1S/C22H19ClN8O2S/c1 -11-5-3-8-15(23)17(11)29- 19(33)16-10-25-22(34-16)2 8-14-7-4-6-13(9-14)18(32) 30-21-27-12(2)26-20(24)31 -21/h3-10H,1-2H3,(H,25,28 )(H,29,33)(H3,24,26,27,30 ,31,32); BVMIJKUOTIIKFU-UHFFFAOYSA-N |
Cc1nc(N)nc(NC(=O)c2cccc(Nc3sc(cn3)C(=O)N c4c(C)cccc4Cl)c2)n1; Cc1cccc(c1NC(=O)c2c nc(s2)Nc3cccc(c3)C(=O)Nc4nc(nc(n4)N)C)Cl |
2-[[3-[(4-azanyl-6-methyl-1,3,5-triazin-2-yl)carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide |
| 11125 |  90O |
1 | C29 H48 O4 | InChI=1S/C29H48O4/c1-20(8 -5-15-28(2,3)33)24-13-14- 25-22(9-6-16-29(24,25)4)1 2-11-21-18-26(31)23(10-7- 17-30)27(32)19-21/h9,11-1 2,18,20,23-27,30-33H,5-8, 10,13-17,19H2,1-4H3/b12-1 1+/t20-,23-,24-,25-,26-,2 7-,29-/m1/s1; FSKKMLBYNCANGG-IATMLIOWSA-N |
CC(CCCC(C)(C)O)C1CCC2C1(CCC=C2C=CC3=CC(C (C(C3)O)CCCO)O)C; C[CH](CCCC(C)(C)O)[CH] 1CC[CH]2C(=CCC[C]12C)C=CC3=C[CH](O)[CH]( CCCO)[CH](O)C3; C[C@H](CCCC(C)(C)O)[C@H] 1CC[C@@H]2C(=CCC[C@]12C)\C=C\C3=C[C@@H]( O)[C@@H](CCCO)[C@H](O)C3; C[C@H](CCCC(C) (C)O)[C@H]1CC[C@H]2[C@@]1(CCC=C2/C=C/C3= C[C@H]([C@H]([C@@H](C3)O)CCCO)O)C |
(1R,2S,3R)-5-[(E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-oxidanylpropyl)cyclohex-4-ene-1,3-diol; (1R,2S,3R)-5-[(E)-2-{(1R,3aS,7aR)-1-[(R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl}vinyl]-2-(3-hydroxypropyl)cyclohex-4-ene-1,3-diol |
| 11126 |  90P |
6 | C24 H37 N5 O2 | InChI=1S/C24H37N5O2/c1-5- 29-13-11-17(12-14-29)25-2 3-19-15-21(30-3)22(31-4)1 6-20(19)26-24(27-23)28(2) 18-9-7-6-8-10-18/h15-18H, 5-14H2,1-4H3,(H,25,26,27); ROYAWJTXZUOQDE-UHFFFAOYSA-N |
CCN1CCC(CC1)Nc2nc(nc3cc(OC)c(OC)cc23)N(C )C4CCCCC4; c3(nc(NC1CCN(CC)CC1)c2cc(OC)c (cc2n3)OC)N(C)C4CCCCC4; CCN1CCC(CC1)Nc2c 3cc(c(cc3nc(n2)N(C)C4CCCCC4)OC)OC |
N~2~-cyclohexyl-N~4~-(1-ethylpiperidin-4-yl)-6,7-dimethoxy-N~2~-methylquinazoline-2,4-diamine |
| 11127 |  90Q |
2 | C15 H11 Cl O5 | InChI=1S/C15H11ClO5/c16-9 -3-7(1-2-10(9)18)13-6-12( 20)15-11(19)4-8(17)5-14(1 5)21-13/h1-5,13,17-19H,6H 2/t13-/m1/s1; GOSBDBOXKLAPRA-CYBMUJFWSA-N |
c1cc(c(cc1[C@H]2CC(=O)c3c(cc(cc3O2)O)O)C l)O; Oc1cc(O)c2C(=O)C[CH](Oc2c1)c3ccc(O) c(Cl)c3; c1cc(c(cc1C2CC(=O)c3c(cc(cc3O2) O)O)Cl)O; Oc1cc(O)c2C(=O)C[C@@H](Oc2c1)c 3ccc(O)c(Cl)c3 |
(2~{R})-2-(3-chloranyl-4-oxidanyl-phenyl)-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one |
| 11128 |  90R CHEMBL295316 DB17048 ZINC000000058187 |
2 | C11 H8 O3 | InChI=1S/C11H8O3/c1-6-5-9 (13)10-7(11(6)14)3-2-4-8( 10)12/h2-5,12H,1H3; VCMMXZQDRFWYSE-UHFFFAOYSA-N |
O=C2c1c(cccc1O)C(C(C)=C2)=O; CC1=CC(=O)c 2c(cccc2O)C1=O; CC1=CC(=O)c2c(O)cccc2C1= O |
5-hydroxy-2-methylnaphthalene-1,4-dione; plumbagin |
| 11129 |  90S |
1 | C14 H18 Br N5 O | InChI=1S/C14H18BrN5O/c1-9 (2)12-5-13(18-17-12)14(21 )19-4-3-11(8-19)20-7-10(1 5)6-16-20/h5-7,9,11H,3-4, 8H2,1-2H3,(H,17,18)/t11-/ m0/s1; JFPBFPWCRUXYRC-NSHDSACASA-N |
CC(C)c1cc([nH]n1)C(=O)N2CC[C@@H](C2)n3cc (cn3)Br; CC(C)c1cc([nH]n1)C(=O)N2CCC(C2) n3cc(cn3)Br; CC(C)c1cc([nH]n1)C(=O)N2CC[ CH](C2)n3cc(Br)cn3; CC(C)c1cc([nH]n1)C(= O)N2CC[C@@H](C2)n3cc(Br)cn3; c3(cc(C(=O) N2CCC(n1cc(cn1)Br)C2)nn3)C(C)C |
[(3S)-3-(4-bromo-1H-pyrazol-1-yl)pyrrolidin-1-yl][3-(propan-2-yl)-1H-pyrazol-5-yl]methanone |
| 11130 |  90T |
1 | C23 H21 Cl N4 O4 S | InChI=1S/C23H21ClN4O4S/c1 -13-4-2-7-17(24)19(13)27- 20(29)18-11-25-23(33-18)2 6-16-6-3-5-14(10-16)21(30 )28-9-8-15(12-28)22(31)32 /h2-7,10-11,15H,8-9,12H2, 1H3,(H,25,26)(H,27,29)(H, 31,32)/t15-/m0/s1; RQFQWAHQNYFCJN-HNNXBMFYSA-N |
Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O )N4CCC(C4)C(=O)O)Cl; Cc1cccc(Cl)c1NC(=O) c2sc(Nc3cccc(c3)C(=O)N4CC[C@@H](C4)C(O)= O)nc2; Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc( c3)C(=O)N4CC[C@@H](C4)C(=O)O)Cl; Cc1cccc (Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N4CC[CH ](C4)C(O)=O)nc2 |
(3~{S})-1-[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylpyrrolidine-3-carboxylic acid |
| 11131 |  90U |
1 | C24 H32 N4 O6 | InChI=1S/C24H32N4O6/c1-24 (2)15-11-28(23(33)34-12-1 3-6-4-3-5-7-13)18(17(15)2 4)22(32)27-16(19(29)20(25 )30)10-14-8-9-26-21(14)31 /h3-7,14-19,29H,8-12H2,1- 2H3,(H2,25,30)(H,26,31)(H ,27,32)/t14-,15-,16-,17-, 18-,19+/m0/s1; QQHOBZCFMWFGGP-KOUJMVCDSA-N |
CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@ @H](C[C@@H]3CCNC3=O)[C@@H](O)C(N)=O)C(=O )OCc4ccccc4; CC1([C@@H]2[C@H]1[C@H](N(C2 )C(=O)OCc3ccccc3)C(=O)N[C@@H](C[C@@H]4CC NC4=O)[C@H](C(=O)N)O)C; CC1(C2C1C(N(C2)C (=O)OCc3ccccc3)C(=O)NC(CC4CCNC4=O)C(C(=O )N)O)C; CC1(C)[CH]2CN([CH]([CH]12)C(=O)N [CH](C[CH]3CCNC3=O)[CH](O)C(N)=O)C(=O)OC c4ccccc4; NC(=O)C(O)C(CC1CCNC1=O)NC(=O)C 1C2C(CN1C(=O)OCc1ccccc1)C2(C)C |
benzyl (1R,2S,5S)-2-({(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate |
| 11132 |  90V CHEMBL4088737 ZINC000521836460 |
4 | C15 H22 N4 O2 | InChI=1S/C15H22N4O2/c1-9( 2)12-7-13(18-17-12)15(21) 19-6-5-11(8-19)16-14(20)1 0-3-4-10/h7,9-11H,3-6,8H2 ,1-2H3,(H,16,20)(H,17,18) /t11-/m1/s1; CXEXTVGTDZRKJS-LLVKDONJSA-N |
CC(C)c1cc([nH]n1)C(=O)N2CC[C@H](C2)NC(=O )C3CC3; CC(C)c1cc([nH]n1)C(=O)N2CC[CH](C 2)NC(=O)C3CC3; c1(C(C)C)nnc(c1)C(N2CCC(C 2)NC(C3CC3)=O)=O; CC(C)c1cc([nH]n1)C(=O) N2CCC(C2)NC(=O)C3CC3 |
N-{(3R)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide |
| 11133 |  90W |
1 | C24 H25 Cl N4 O3 S | InChI=1S/C24H25ClN4O3S/c1 -14-4-2-7-19(25)21(14)29- 23(32)20-13-26-24(33-20)2 8-17-6-3-5-15(12-17)22(31 )27-16-8-10-18(30)11-9-16 /h2-7,12-13,16,18,30H,8-1 1H2,1H3,(H,26,28)(H,27,31 )(H,29,32)/t16-,18-; VWWJBXPDCCAIJW-SAABIXHNSA-N |
Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O) N[C@H]4CC[C@H](O)CC4)nc2; Cc1cccc(Cl)c1N C(=O)c2sc(Nc3cccc(c3)C(=O)N[CH]4CC[CH](O )CC4)nc2; Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc cc(c3)C(=O)NC4CCC(CC4)O)Cl |
~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[(4-oxidanylcyclohexyl)carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide |
| 11134 |  90X |
2 | C29 H34 Cl2 N4 O6 | InChI=1S/C29H34Cl2N4O6/c3 0-20-8-9-24(21(31)16-20)4 1-17-25(36)35-14-4-7-23(3 5)28(39)34-22(15-19-11-13 -32-27(19)38)26(37)29(40) 33-12-10-18-5-2-1-3-6-18/ h1-3,5-6,8-9,16,19,22-23, 26,37H,4,7,10-15,17H2,(H, 32,38)(H,33,40)(H,34,39)/ t19-,22-,23-,26+/m0/s1; GYPKOWHKPVSQIO-RZOLNQLPSA-N |
c1ccc(cc1)CCNC(=O)[C@@H]([C@H](C[C@@H]2C CNC2=O)NC(=O)[C@@H]3CCCN3C(=O)COc4ccc(cc 4Cl)Cl)O; O[CH]([CH](C[CH]1CCNC1=O)NC(=O )[CH]2CCCN2C(=O)COc3ccc(Cl)cc3Cl)C(=O)NC Cc4ccccc4; c1ccc(cc1)CCNC(=O)C(C(CC2CCNC 2=O)NC(=O)C3CCCN3C(=O)COc4ccc(cc4Cl)Cl)O ; O[C@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@ @H]2CCCN2C(=O)COc3ccc(Cl)cc3Cl)C(=O)NCCc 4ccccc4 |
(S)-1-(2-(2,4-dichlorophenoxy)acetyl)-N-((S)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)-4-(phenethylamino)butan-2-yl)pyrrolidine-2-carboxamide; (2S)-1-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]-N-[(2S)-3,4-bis(oxidanylidene)-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]-4-(2-phenylethylamino)butan-2-yl]pyrrolidine-2-carboxamide |
| 11135 |  90Z |
1 | C27 H32 Cl N5 O3 S | InChI=1S/C27H32ClN5O3S/c1 -16-8-6-11-20(28)22(16)32 -24(35)21-15-29-25(37-21) 31-18-10-7-9-17(12-18)23( 34)30-19-13-26(2,3)33(36) 27(4,5)14-19/h6-12,15,19, 36H,13-14H2,1-5H3,(H,29,3 1)(H,30,34)(H,32,35); NBHNLUWASSBGER-UHFFFAOYSA-N |
Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O) NC4CC(C)(C)N(O)C(C)(C)C4)nc2; Cc1cccc(c1 NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NC4CC(N(C (C4)(C)C)O)(C)C)Cl |
~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide |
| 11136 |  910 CHEMBL243731 DB07289 ZINC000016052431 |
1 | C20 H16 Br N O5 S | InChI=1S/C20H16BrNO5S/c21 -16-17(27-11-15(23)24)19( 20(25)26)28-18(16)13-7-4- 8-14(9-13)22-10-12-5-2-1- 3-6-12/h1-9,22H,10-11H2,( H,23,24)(H,25,26); XEQPGVUGYAUMSA-UHFFFAOYSA-N |
O=C(O)c3sc(c1cc(ccc1)NCc2ccccc2)c(Br)c3O CC(=O)O; c1ccc(cc1)CNc2cccc(c2)c3c(c(c(s 3)C(=O)O)OCC(=O)O)Br; OC(=O)COc1c(Br)c(s c1C(O)=O)c2cccc(NCc3ccccc3)c2 |
5-[3-(BENZYLAMINO)PHENYL]-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID |
| 11137 |  911 CHEMBL871 DB01077 ZINC000003830813 |
2 | C2 H8 O7 P2 | InChI=1S/C2H8O7P2/c1-2(3, 10(4,5)6)11(7,8)9/h3H,1H3 ,(H2,4,5,6)(H2,7,8,9); DBVJJBKOTRCVKF-UHFFFAOYSA-N |
CC(O)([P](O)(O)=O)[P](O)(O)=O; CC(O)(P(= O)(O)O)P(=O)(O)O; O=P(O)(O)C(O)(C)P(=O)( O)O |
(1-hydroxyethane-1,1-diyl)bis(phosphonic acid); Etidronic acid |
| 11138 |  912 |
1 | C25 H27 Cl N4 O3 S | InChI=1S/C25H27ClN4O3S/c1 -15-5-3-8-19(26)21(15)30- 23(32)20-14-27-24(34-20)2 9-18-7-4-6-16(13-18)22(31 )28-17-9-11-25(2,33)12-10 -17/h3-8,13-14,17,33H,9-1 2H2,1-2H3,(H,27,29)(H,28, 31)(H,30,32)/t17-,25-; FJOOAAAPKODUJU-QFMRLBMFSA-N |
Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O) N[C@H]4CC[C@](C)(O)CC4)nc2; Cc1cccc(c1NC (=O)c2cnc(s2)Nc3cccc(c3)C(=O)NC4CCC(CC4) (C)O)Cl; Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc (c3)C(=O)N[CH]4CC[C](C)(O)CC4)nc2 |
(2~{Z})-~{N}-(2-chloranyl-6-methyl-phenyl)-2-[3-[(4-methyl-4-oxidanyl-cyclohexyl)carbamoyl]phenyl]imino-1,3-thiazolidine-5-carboxamide |
| 11139 |  913 CHEMBL1622853 ZINC000000142499 |
1 | C10 H11 N3 | InChI=1S/C10H11N3/c11-8-9 -3-1-4-10(7-9)13-6-2-5-12 -13/h1-7H,8,11H2; YWZKZHCZKIKAAC-UHFFFAOYSA-N |
c1cc(cc(c1)n2cccn2)CN; NCc1cccc(c1)n2ccc n2; n1cccn1c2cccc(c2)CN |
(3-PYRAZOL-1-YLPHENYL)METHANAMINE; FRAGMENT CC32913 |
| 11140 |  914 CHEMBL1098407 ZINC000034820806 |
1 | C10 H13 F N5 O11 P3 | InChI=1S/C10H13FN5O11P3/c 11-5-1-6(24-4-28(17,18)26 -30(22,23)27-29(19,20)21) 25-10(5)16-3-15-7-8(12)13 -2-14-9(7)16/h1-3,6,10H,4 H2,(H,17,18)(H,22,23)(H2, 12,13,14)(H2,19,20,21)/t6 -,10+/m0/s1; VWRYHMYAWKXIKG-QUBYGPBYSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3C(=C[C@H](O3)OC[ P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)F)N; c 1nc(c2c(n1)n(cn2)C3C(=CC(O3)OCP(=O)(O)OP (=O)(O)OP(=O)(O)O)F)N; Nc1ncnc2n(cnc12)[ C@@H]3O[C@H](OC[P](O)(=O)O[P](O)(=O)O[P] (O)(O)=O)C=C3F; Nc1ncnc2n(cnc12)[CH]3O[C H](OC[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C =C3F |
[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphinic acid; [(5-(6-amino-purin-9-yl)-4-fluoro-2,5-dihydro-furan-2-yloxymethyl)phosphonate-diphosphate] |
| 11141 |  915 CHEMBL204593 DB07290 ZINC000003818457 |
1 | C14 H19 F N2 O5 S | InChI=1S/C14H19FN2O5S/c1- 9-8-11(2-3-12(9)15)23(20, 21)17-13(14(18)16-19)10-4 -6-22-7-5-10/h2-3,8,10,13 ,17,19H,4-7H2,1H3,(H,16,1 8)/t13-/m1/s1; LUCFRFDOOYLALP-CYBMUJFWSA-N |
Cc1cc(ccc1F)S(=O)(=O)NC(C2CCOCC2)C(=O)NO ; Cc1cc(ccc1F)[S](=O)(=O)N[CH](C2CCOCC2) C(=O)NO; Fc1ccc(cc1C)S(=O)(=O)NC(C(=O)NO )C2CCOCC2; Cc1cc(ccc1F)S(=O)(=O)N[C@H](C 2CCOCC2)C(=O)NO; Cc1cc(ccc1F)[S](=O)(=O) N[C@H](C2CCOCC2)C(=O)NO |
(2R)-2-{[(4-FLUORO-3-METHYLPHENYL)SULFONYL]AMINO}-N-HYDROXY-2-TETRAHYDRO-2H-PYRAN-4-YLACETAMIDE |
| 11142 |  916 ZINC000095574915 |
1 | C26 H38 N2 O3 S | InChI=1S/C26H38N2O3S/c1-1 7(29)28-21(12-18-10-8-7-9 -11-18)23(30)16-27-22-15- 26(5,6)31-24-20(22)13-19( 32-24)14-25(2,3)4/h7-11,1 3,21-23,27,30H,12,14-16H2 ,1-6H3,(H,28,29)/t21-,22- ,23+/m0/s1; YLIBYDKWVPKMKX-RJGXRXQPSA-N |
O=C(NC(Cc1ccccc1)C(O)CNC2c3cc(sc3OC(C2)( C)C)CC(C)(C)C)C; CC(=O)N[C@@H](Cc1ccccc1 )[C@@H](CN[C@H]2CC(Oc3c2cc(s3)CC(C)(C)C) (C)C)O; CC(=O)NC(Cc1ccccc1)C(CNC2CC(Oc3c 2cc(s3)CC(C)(C)C)(C)C)O; CC(=O)N[CH](Cc1 ccccc1)[CH](O)CN[CH]2CC(C)(C)Oc3sc(CC(C) (C)C)cc23; CC(=O)N[C@@H](Cc1ccccc1)[C@H] (O)CN[C@H]2CC(C)(C)Oc3sc(CC(C)(C)C)cc23 |
N-[(2S,3R)-4-{[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-2H-thieno[2,3-b]pyran-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide |
| 11143 |  917 |
0 | C15 H15 N3 O3 S | InChI=1S/C15H15N3O3S/c1-1 0(19)17-6-13-8-18(15(20)2 1-13)12-4-2-11(3-5-12)14- 7-16-9-22-14/h2-5,7,9,13H ,6,8H2,1H3,(H,17,19)/t13- /m0/s1; WTZZWIUUAPRUHM-ZDUSSCGKSA-N |
CC(=O)NC[CH]1CN(C(=O)O1)c2ccc(cc2)c3scnc 3; CC(=O)NCC1CN(C(=O)O1)c2ccc(cc2)c3cncs 3; CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(cc2)c3 cncs3; CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(cc 2)c3scnc3; c2cc(c1cncs1)ccc2N3CC(CNC(C)= O)OC3=O |
N-({(5S)-2-oxo-3-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)acetamide; Llinezolid-114 |
| 11144 |  918 ZINC000584905499 |
2 | C18 H21 F3 N6 O | InChI=1S/C18H21F3N6O/c19- 18(20,21)13-9-15(22)23-11 -12(13)14-10-16(26-3-1-2- 4-26)25-17(24-14)27-5-7-2 8-8-6-27/h9-11H,1-8H2,(H2 ,22,23); LAOJHMTYUJTJTR-UHFFFAOYSA-N |
c1c(c(cnc1N)c2cc(nc(n2)N3CCOCC3)N4CCCC4) C(F)(F)F; Nc1cc(c(cn1)c2cc(nc(n2)N3CCOCC 3)N4CCCC4)C(F)(F)F |
5-(2-morpholin-4-yl-6-pyrrolidin-1-yl-pyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine |
| 11145 |  919 CHEMBL1738757 DB13005 ZINC000063933734 |
11 | C30 H28 F N7 O3 | InChI=1S/C30H28FN7O3/c1-3 0(2,3)26-17-27(38(37-26)1 9-7-9-23-18(14-19)6-5-12- 33-23)36-29(40)35-24-10-8 -20(15-22(24)31)41-21-11- 13-34-25(16-21)28(39)32-4 /h5-17H,1-4H3,(H,32,39)(H 2,35,36,40); WVXNSAVVKYZVOE-UHFFFAOYSA-N |
O=C(NC)c5nccc(Oc1ccc(c(F)c1)NC(=O)Nc4cc( nn4c3ccc2ncccc2c3)C(C)(C)C)c5; CNC(=O)c1 cc(Oc2ccc(NC(=O)Nc3cc(nn3c4ccc5ncccc5c4) C(C)(C)C)c(F)c2)ccn1; CC(C)(C)c1cc(n(n1) c2ccc3c(c2)cccn3)NC(=O)Nc4ccc(cc4F)Oc5cc nc(c5)C(=O)NC |
4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide; DCC-2036 |
| 11146 |  91A CHEMBL5281395 |
4 | C18 H23 N3 O S | InChI=1S/C18H23N3OS/c1-12 (2)8-14(9-19)21-7-5-15-16 (11-23-17(15)18(21)22)13- 4-3-6-20-10-13/h3-4,6,10- 12,14H,5,7-9,19H2,1-2H3/t 14-/m1/s1; QWOFHSCQDREXBV-CQSZACIVSA-N |
CC(C)C[C@H](CN)N1CCc2c(csc2C1=O)c3cccnc3 ; CC(C)C[C@H](CN)N1CCc2c(scc2c3cccnc3)C1 =O; C(C(N2CCc3c(c1cccnc1)csc3C2=O)CN)C(C )C; CC(C)CC(CN)N1CCc2c(csc2C1=O)c3cccnc3 ; CC(C)C[CH](CN)N1CCc2c(scc2c3cccnc3)C1= O |
6-[(2R)-1-amino-4-methylpentan-2-yl]-3-(pyridin-3-yl)-5,6-dihydrothieno[2,3-c]pyridin-7(4H)-one |
| 11147 |  91B ZINC000004271691 |
1 | C12 H19 N3 | InChI=1S/C12H19N3/c1-14-5 -7-15(8-6-14)12-4-2-3-11( 9-12)10-13/h2-4,9H,5-8,10 ,13H2,1H3; VKTLTRIKVYJVOX-UHFFFAOYSA-N |
CN1CCN(CC1)c2cccc(c2)CN; CN1CCN(CC1)c2cc cc(CN)c2; c2c(N1CCN(C)CC1)cc(cc2)CN |
1-[3-(4-METHYLPIPERAZIN-1-YL)PHENYL]METHANAMINE; FRAGMENT CC35913 |
| 11148 |  91C |
2 | C15 H10 Cl2 O5 | InChI=1S/C15H10Cl2O5/c16- 8-1-6(2-9(17)15(8)21)12-5 -11(20)14-10(19)3-7(18)4- 13(14)22-12/h1-4,12,18-19 ,21H,5H2/t12-/m1/s1; QMQREYZMFZIOBC-GFCCVEGCSA-N |
c1c(cc(c(c1Cl)O)Cl)C2CC(=O)c3c(cc(cc3O2) O)O; c1c(cc(c(c1Cl)O)Cl)[C@H]2CC(=O)c3c( cc(cc3O2)O)O; Oc1cc(O)c2C(=O)C[CH](Oc2c1 )c3cc(Cl)c(O)c(Cl)c3; Oc1cc(O)c2C(=O)C[C @@H](Oc2c1)c3cc(Cl)c(O)c(Cl)c3 |
(2~{R})-2-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one |
| 11149 |  91D |
3 | C26 H30 Cl F N6 O2 | InChI=1S/C26H30ClFN6O2/c1 -4-23(35)33-11-13-34(14-1 2-33)25-19-15-20(27)18(17 -7-5-6-8-21(17)28)16-22(1 9)30-26(31-25)29-10-9-24( 36)32(2)3/h5-8,15-16H,4,9 -14H2,1-3H3,(H,29,30,31); KQSULURPARMUKT-UHFFFAOYSA-N |
CCC(=O)N1CCN(CC1)c2nc(NCCC(=O)N(C)C)nc3c c(c(Cl)cc23)c4ccccc4F; CCC(=O)N1CCN(CC1) c2c3cc(c(cc3nc(n2)NCCC(=O)N(C)C)c4ccccc4 F)Cl; c4c1c(nc(NCCC(=O)N(C)C)nc1N2CCN(CC 2)C(=O)CC)cc(c3c(F)cccc3)c4Cl |
N~3~-[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide |
| 11150 |  91E |
1 | C23 H26 Cl N5 O2 S | InChI=1S/C23H26ClN5O2S/c1 -14-6-4-9-17(24)19(14)29- 21(31)18-11-26-22(32-18)2 8-16-8-5-7-15(10-16)20(30 )27-13-23(2,3)12-25/h4-11 H,12-13,25H2,1-3H3,(H,26, 28)(H,27,30)(H,29,31); DVESFPFOHKUMHP-UHFFFAOYSA-N |
Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O )NCC(C)(C)CN)Cl; Cc1cccc(Cl)c1NC(=O)c2sc (Nc3cccc(c3)C(=O)NCC(C)(C)CN)nc2 |
2-[[3-[(3-azanyl-2,2-dimethyl-propyl)carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide |
| 11151 |  91F ZINC000006427488 |
2 | C15 H12 N2 O S | InChI=1S/C15H12N2OS/c1-19 -11-8-6-10(7-9-11)14-16-1 3-5-3-2-4-12(13)15(18)17- 14/h2-9H,1H3,(H,16,17,18); RINHPBSTNZTFJF-UHFFFAOYSA-N |
CSc1ccc(cc1)C2=Nc3ccccc3C(=O)N2; O=C2c3c cccc3N=C(c1ccc(SC)cc1)N2 |
2-(4-methylsulfanylphenyl)-3H-quinazolin-4-one |
| 11152 |  91G |
1 | C30 H33 Cl N6 O3 | InChI=1S/C30H33ClN6O3/c1- 4-27(39)36-11-13-37(14-12 -36)29-24-17-25(31)23(22- 16-20(38)15-19-7-5-6-8-21 (19)22)18-26(24)33-30(34- 29)32-10-9-28(40)35(2)3/h 5-8,15-18,38H,4,9-14H2,1- 3H3,(H,32,33,34); SOUWALPBQZASOK-UHFFFAOYSA-N |
N1(CCN(CC1)C(CC)=O)c5c2c(cc(c(Cl)c2)c3cc (O)cc4c3cccc4)nc(NCCC(=O)N(C)C)n5; CCC(= O)N1CCN(CC1)c2c3cc(c(cc3nc(n2)NCCC(=O)N( C)C)c4cc(cc5c4cccc5)O)Cl; CCC(=O)N1CCN(C C1)c2nc(NCCC(=O)N(C)C)nc3cc(c(Cl)cc23)c4 cc(O)cc5ccccc45 |
N~3~-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide |
| 11153 |  91H |
1 | C25 H25 Cl N4 O4 S | InChI=1S/C25H25ClN4O4S/c1 -14-4-2-7-19(26)21(14)30- 23(32)20-13-27-25(35-20)2 9-18-6-3-5-16(12-18)22(31 )28-17-10-8-15(9-11-17)24 (33)34/h2-7,12-13,15,17H, 8-11H2,1H3,(H,27,29)(H,28 ,31)(H,30,32)(H,33,34)/t1 5-,17-; AJRURWGSRUYOQL-JCNLHEQBSA-N |
Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O) N[C@H]4CC[C@@H](CC4)C(O)=O)nc2; Cc1cccc( c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NC4CCC( CC4)C(=O)O)Cl; Cc1cccc(Cl)c1NC(=O)c2sc(N c3cccc(c3)C(=O)N[CH]4CC[CH](CC4)C(O)=O)n c2 |
4-[[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylamino]cyclohexane-1-carboxylic acid |
| 11154 |  91I |
1 | C25 H34 N4 O5 | InChI=1S/C25H34N4O5/c1-25 (2)16-13-29(18(30)9-8-14- 6-4-3-5-7-14)20(19(16)25) 24(34)28-17(21(31)22(26)3 2)12-15-10-11-27-23(15)33 /h3-7,15-17,19-21,31H,8-1 3H2,1-2H3,(H2,26,32)(H,27 ,33)(H,28,34)/t15-,16-,17 -,19-,20-,21+/m0/s1; RGRBMZCTKPAORA-RZCQQDKOSA-N |
CC1(C)[CH]2CN([CH]([CH]12)C(=O)N[CH](C[C H]3CCNC3=O)[CH](O)C(N)=O)C(=O)CCc4ccccc4 ; CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[ C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(N)=O)C( =O)CCc4ccccc4; CC1(C2C1C(N(C2)C(=O)CCc3c cccc3)C(=O)NC(CC4CCNC4=O)C(C(=O)N)O)C; C C1([C@@H]2[C@H]1[C@H](N(C2)C(=O)CCc3cccc c3)C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@H](C( =O)N)O)C; CC1(C)C2C(C(=O)NC(CC3CCNC3=O)C (O)C(N)=O)N(CC21)C(=O)CCc1ccccc1 |
(1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-(3-phenylpropanoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| 11155 |  91J CHEMBL5178541 |
2 | C17 H24 N4 O S | InChI=1S/C17H24N4OS/c1-21 -8-6-11(7-9-21)10-18-17-1 9-15(22)14-12-4-2-3-5-13( 12)23-16(14)20-17/h11H,2- 10H2,1H3,(H2,18,19,20,22); JXQVQMRDGUVMOA-UHFFFAOYSA-N |
CN1CCC(CC1)CNC2=Nc3c(c4c(s3)CCCC4)C(=O)N 2; C1CN(CCC1CNC3=Nc2sc4CCCCc4c2C(N3)=O)C ; CN1CCC(CC1)CNC2=Nc3sc4CCCCc4c3C(=O)N2 |
2-{[(1-methylpiperidin-4-yl)methyl]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one |
| 11156 |  91K |
1 | C24 H23 Cl N4 O4 S | InChI=1S/C24H23ClN4O4S/c1 -14-4-2-7-18(25)21(14)28- 22(32)19-12-26-24(34-19)2 7-17-6-3-5-16(11-17)23(33 )29-9-8-15(13-29)10-20(30 )31/h2-7,11-12,15H,8-10,1 3H2,1H3,(H,26,27)(H,28,32 )(H,30,31)/t15-/m1/s1; VNOJDMNSDQAVOE-OAHLLOKOSA-N |
Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O )N4CC[C@@H](C4)CC(=O)O)Cl; Cc1cccc(Cl)c1 NC(=O)c2sc(Nc3cccc(c3)C(=O)N4CC[C@@H](C4 )CC(O)=O)nc2; Cc1cccc(c1NC(=O)c2cnc(s2)N c3cccc(c3)C(=O)N4CCC(C4)CC(=O)O)Cl; Cc1c ccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N4CC [CH](C4)CC(O)=O)nc2 |
2-[(3~{R})-1-[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylpyrrolidin-3-yl]ethanoic acid |
| 11157 |  91L ZINC000004007416 |
1 | C15 H9 N O5 | InChI=1S/C15H9NO5/c16-12- 8(15(20)21)5-9(17)10-11(1 2)14(19)7-4-2-1-3-6(7)13( 10)18/h1-5,17H,16H2,(H,20 ,21); MQFPVUCMBCTZAD-UHFFFAOYSA-N |
Nc1c(cc(O)c2C(=O)c3ccccc3C(=O)c12)C(O)=O ; c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)C(=O )O)O; c1(cc(c3c(c1N)C(c2c(cccc2)C3=O)=O) O)C(O)=O |
1-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid |
| 11158 |  91M CHEMBL5082765 |
2 | C29 H32 N6 O7 S | InChI=1S/C29H32N6O7S/c1-1 6(36)35-12-6-11-24(35)27( 38)30-22-13-41-29(40)19-9 -4-7-17(18-8-5-10-21-25(1 8)33-42-32-21)20(19)14-43 -15-23(31-26(22)37)28(39) 34(2)3/h4-5,7-10,22-24H,6 ,11-15H2,1-3H3,(H,30,38)( H,31,37)/t22-,23-,24+/m1/ s1; OENFEWXUJYIDRB-SMIHKQSGSA-N |
CN(C)C(=O)[C@H]1CSCc2c(cccc2c3cccc4nonc3 4)C(=O)OC[C@@H](NC(=O)[C@@H]5CCCN5C(C)=O )C(=O)N1; CC(=O)N1CCCC1C(=O)NC2COC(=O)c3 cccc(c3CSCC(NC2=O)C(=O)N(C)C)c4cccc5c4no n5; CC(=O)N1CCC[C@H]1C(=O)N[C@@H]2COC(=O )c3cccc(c3CSC[C@@H](NC2=O)C(=O)N(C)C)c4c ccc5c4non5; CN(C)C(=O)[CH]1CSCc2c(cccc2c 3cccc4nonc34)C(=O)OC[CH](NC(=O)[CH]5CCCN 5C(C)=O)C(=O)N1 |
(5S,8R)-16-(2,1,3-benzoxadiazol-4-yl)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide |
| 11159 |  91N |
0 | C15 H16 N3 O6 P S | InChI=1S/C15H16N3O6PS/c19 -10-6-13(24-11(10)7-23-25 (20,21)22)18-8-17-14-9(3- 4-16-15(14)18)12-2-1-5-26 -12/h1-5,8,10-11,13,19H,6 -7H2,(H2,20,21,22)/t10-,1 1+,13+/m0/s1; GLFNHMNJDTYQMB-DMDPSCGWSA-N |
c1cc(sc1)c2ccnc3c2ncn3C4CC(C(O4)COP(=O)( O)O)O; O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n 2cnc3c(ccnc23)c4sccc4; c1cc(sc1)c2ccnc3c 2ncn3[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O) O; O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O) n2cnc3c(ccnc23)c4sccc4 |
[(2~{R},3~{S},5~{R})-3-oxidanyl-5-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate |
| 11160 |  91O |
1 | C18 H16 Cl N O5 | InChI=1S/C18H16ClNO5/c1-2 4-12-5-3-11(4-6-12)16(21) 7-8-20-15-10-17(25-2)13(1 8(22)23)9-14(15)19/h3-10, 20H,1-2H3,(H,22,23)/b8-7-; KFXXLYWMHLDCLE-FPLPWBNLSA-N |
COc1ccc(cc1)C(=O)\C=C/Nc2cc(OC)c(cc2Cl)C (O)=O; c1(cc(c(cc1C(O)=O)Cl)N[C@H]=CC(c2 ccc(cc2)OC)=O)OC; COc1ccc(cc1)C(=O)C=CNc 2cc(c(cc2Cl)C(=O)O)OC; COc1ccc(cc1)C(=O) /C=C\Nc2cc(c(cc2Cl)C(=O)O)OC; COc1ccc(cc 1)C(=O)C=CNc2cc(OC)c(cc2Cl)C(O)=O |
5-chloro-2-methoxy-4[(1Z)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]aminobenzoic acid |
| 11161 |  91P |
6 | C20 H30 N8 O18 P3 | InChI=1S/C20H29N8O18P3/c1 -26-6-28(15-10(26)16(33)2 5-19(22)24-15)18-14(32)12 (30)8(44-18)5-42-48(37,38 )46-49(39,40)45-47(35,36) 41-4-7-11(29)13(31)17(43- 7)27-3-2-9(21)23-20(27)34 /h2-3,6-8,11-14,17-18,29- 32H,4-5H2,1H3,(H7-,21,22, 23,24,25,33,34,35,36,37,3 8,39,40)/p+1/t7-,8-,11-,1 2-,13-,14-,17-,18-/m1/s1; MKNQXCMUSBQGFH-KPKSGTNCSA-O |
Cn1c[n+](c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]( [C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O )(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=C C(=NC5=O)N)O)O)O)O; Cn1c[n+]([C@@H]2O[C@ H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[ C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=NC4 =O)N)[C@@H](O)[C@H]2O)c5N=C(N)NC(=O)c15; Cn1c[n+]([CH]2O[CH](CO[P](O)(=O)O[P](O) (=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3 O)N4C=CC(=NC4=O)N)[CH](O)[CH]2O)c5N=C(N) NC(=O)c15; Cn1c[n+](c2c1C(=O)NC(=N2)N)C3 C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC 4C(C(C(O4)N5C=CC(=NC5=O)N)O)O)O)O; C(OP( OP(OP(OCC1C(O)C(C(O1)[n+]2cn(C)c3c2N=C(N C3=O)N)O)(O)=O)(O)=O)(O)=O)C4C(C(C(O4)N5 C=CC(=NC5=O)N)O)O |
[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate; dinucleotide triphosphate cap analog m7GpppC |
| 11162 |  91Q CHEMBL65547 ZINC000000002001 |
5 | C12 H16 N2 O | InChI=1S/C12H16N2O/c1-14( 2)7-6-9-8-13-10-4-3-5-11( 15)12(9)10/h3-5,8,13,15H, 6-7H2,1-2H3; SPCIYGNTAMCTRO-UHFFFAOYSA-N |
CN(C)CCc1c[nH]c2cccc(O)c12; CN(C)CCc1c[n H]c2c1c(ccc2)O |
3-[2-(dimethylamino)ethyl]-1~{H}-indol-4-ol |
| 11163 |  91R |
1 | C14 H21 N2 O16 P3 | InChI=1S/C14H21N2O16P3/c1 7-7-10(18)3-1-2-9-4-13(16 (20)21)15(6-9)14-5-11(19) 12(30-14)8-29-34(25,26)32 -35(27,28)31-33(22,23)24/ h4,6,10-12,14,17-19H,3,5, 7-8H2,(H,25,26)(H,27,28)( H2,22,23,24)/t10-,11-,12+ ,14+/m0/s1; JIVPAQSXWIKFCI-CIQGVGRVSA-N |
OC[CH](O)CC#Cc1cn([CH]2C[CH](O)[CH](CO[P ](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c(c1) [N+]([O-])=O; c1c(cn(c1[N+](=O)[O-])C2CC (C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)C# CCC(CO)O; OC[C@@H](O)CC#Cc1cn([C@H]2C[C@ H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P]( O)(O)=O)O2)c(c1)[N+]([O-])=O; c1c(cn(c1[ N+](=O)[O-])[C@H]2C[C@@H]([C@H](O2)COP(= O)(O)OP(=O)(O)OP(=O)(O)O)O)C#CC[C@@H](CO )O |
[[(2~{R},3~{S},5~{R})-5-[4-[(4~{S})-4,5-bis(oxidanyl)pent-1-ynyl]-2-nitro-pyrrol-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
| 11164 |  91S |
4 | C21 H19 Cl F2 N4 O2 | InChI=1S/C21H19ClF2N4O2/c 1-2-16(30)27-6-8-28(9-7-2 7)21-12-10-13(22)17(19(24 )20(12)25-11-26-21)18-14( 23)4-3-5-15(18)29/h3-5,10 -11,29H,2,6-9H2,1H3; ICXZXYUITXWHGD-UHFFFAOYSA-N |
O=C(N1CCN(CC1)c2c3c(ncn2)c(F)c(c(c3)Cl)c 4c(O)cccc4F)CC; CCC(=O)N1CCN(CC1)c2c3cc( c(c(c3ncn2)F)c4c(cccc4F)O)Cl; CCC(=O)N1C CN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4c(O)cccc 4F |
(S)-1-{4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl] piperazin-1-yl}propan-1-one |
| 11165 |  91T |
1 | C14 H21 N2 O16 P3 | InChI=1S/C14H21N2O16P3/c1 7-7-10(18)3-1-2-9-4-13(16 (20)21)15(6-9)14-5-11(19) 12(30-14)8-29-34(25,26)32 -35(27,28)31-33(22,23)24/ h4,6,10-12,14,17-19H,3,5, 7-8H2,(H,25,26)(H,27,28)( H2,22,23,24)/t10-,11+,12- ,14-/m1/s1; JIVPAQSXWIKFCI-GFQSEFKGSA-N |
OC[C@H](O)CC#Cc1cn([C@H]2C[C@H](O)[C@@H] (CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2) c(c1)[N+]([O-])=O; OC[CH](O)CC#Cc1cn([CH ]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[ P](O)(O)=O)O2)c(c1)[N+]([O-])=O; c1c(cn( c1[N+](=O)[O-])C2CC(C(O2)COP(=O)(O)OP(=O )(O)OP(=O)(O)O)O)C#CCC(CO)O; c1c(cn(c1[N +](=O)[O-])[C@H]2C[C@@H]([C@H](O2)COP(=O )(O)OP(=O)(O)OP(=O)(O)O)O)C#CC[C@H](CO)O |
[[(2~{R},3~{S},5~{R})-5-[4-[(4~{R})-4,5-bis(oxidanyl)pent-1-ynyl]-2-nitro-pyrrol-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
| 11166 |  91U ZINC000055398740 |
1 | C23 H32 Cl N3 O3 | InChI=1S/C23H32ClN3O3/c1- 16(28)26-20(14-17-7-3-2-4 -8-17)23(30)27-12-6-11-21 (27)22(29)25-15-18-9-5-10 -19(24)13-18/h5,9-10,13,1 7,20-21H,2-4,6-8,11-12,14 -15H2,1H3,(H,25,29)(H,26, 28)/t20-,21+/m1/s1; NEBILTDHZWSWJN-RTWAWAEBSA-N |
CC(=O)N[CH](CC1CCCCC1)C(=O)N2CCC[CH]2C(= O)NCc3cccc(Cl)c3; CC(=O)N[C@H](CC1CCCCC1 )C(=O)N2CCC[C@H]2C(=O)NCc3cccc(Cl)c3; CC (=O)NC(CC1CCCCC1)C(=O)N2CCCC2C(=O)NCc3cc cc(c3)Cl; CC(=O)N[C@H](CC1CCCCC1)C(=O)N2 CCC[C@H]2C(=O)NCc3cccc(c3)Cl; O=C(NCc1cc cc(Cl)c1)C3N(C(=O)C(NC(=O)C)CC2CCCCC2)CC C3 |
N-acetyl-3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide |
| 11167 |  91V CHEMBL5191979 |
1 | C27 H32 N6 O | InChI=1S/C27H32N6O/c1-3-9 -22(10-4-1)27(23-11-5-2-6 -12-23)34-24-15-19-32(20- 16-24)18-8-7-17-28-25-13- 14-26-30-29-21-33(26)31-2 5/h1-6,9-14,21,24,27H,7-8 ,15-20H2,(H,28,31); VPJWDMCKSJWQSU-UHFFFAOYSA-N |
C3N(CCCCNc1nn2c(cc1)nnc2)CCC(C3)OC(c4ccc cc4)c5ccccc5; C(CCN1CCC(CC1)OC(c2ccccc2) c3ccccc3)CNc4ccc5nncn5n4; c1ccc(cc1)C(c2 ccccc2)OC3CCN(CC3)CCCCNc4ccc5nncn5n4 |
N-{4-[4-(diphenylmethoxy)piperidin-1-yl]butyl}[1,2,4]triazolo[4,3-b]pyridazin-6-amine |
| 11168 |  91W |
1 | C28 H44 O4 | InChI=1S/C28H44O4/c1-17-2 0(15-21(29)16-24(17)30)9- 8-19-7-6-14-28(5)22(10-11 -23(19)28)18(2)25-12-13-2 6(32-25)27(3,4)31/h8-9,18 ,21-26,29-31H,1,6-7,10-16 H2,2-5H3/b19-8+,20-9-/t18 -,21+,22+,23-,24-,25+,26- ,28+/m0/s1; DDIWZQGTNVZJGO-GKBMNYJXSA-N |
CC(C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C) C4CCC(O4)C(C)(C)O; C[C@H]([C@H]1CC[C@H]( O1)C(C)(C)O)[C@H]2CC[C@H]3/C(CCC[C@]23C) =C/C=C4/C[C@@H](O)C[C@H](O)C4=C; C[C@@H] ([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C [C@H](C[C@@H](C3=C)O)O)C)[C@H]4CC[C@H](O 4)C(C)(C)O; C[CH]([CH]1CC[CH](O1)C(C)(C) O)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O) C[CH](O)C4=C |
|
| 11169 |  91X CHEMBL22336 ZINC000000155293 |
1 | C14 H8 N4 O3 S | InChI=1S/C14H8N4O3S/c19-1 3-9-3-1-2-4-11(9)22(20,21 )12-7-8(5-6-10(12)13)14-1 5-17-18-16-14/h1-7H,(H,15 ,16,17,18); VIDCTSLIEZMQRF-UHFFFAOYSA-N |
c12cc(ccc1C(c3c(S2(=O)=O)cccc3)=O)c4nnnn 4; O=C1c2ccccc2[S](=O)(=O)c3cc(ccc13)c4[ nH]nnn4; c1ccc2c(c1)C(=O)c3ccc(cc3S2(=O) =O)c4[nH]nnn4 |
3-(1H-tetrazol-5-yl)-10lambda~6~-thioxanthene-9,10,10-trione |
| 11170 |  91Y |
2 | C21 H24 N4 O2 | InChI=1S/C21H24N4O2/c26-2 0(14-6-2-1-3-7-14)25-19-1 8(22-10-11-23-19)21(27)24 -17-12-15-8-4-5-9-16(15)1 3-17/h4-5,8-11,14,17H,1-3 ,6-7,12-13H2,(H,24,27)(H, 23,25,26); OOCYBEPYZJOAIY-UHFFFAOYSA-N |
O=C(Nc1nccnc1C(=O)NC2Cc3ccccc3C2)C4CCCCC 4; c1ccc2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(= O)C4CCCCC4; N(c3c(C(=O)NC2Cc1c(cccc1)C2) nccn3)C(C4CCCCC4)=O |
3-[(cyclohexanecarbonyl)amino]-N-(2,3-dihydro-1H-inden-2-yl)pyrazine-2-carboxamide |
| 11171 |  91Z |
1 | C24 H30 F3 N5 O5 | InChI=1S/C24H30F3N5O5/c1- 24(2)12-9-32(16(33)8-30-1 8-13(26)6-11(25)7-14(18)2 7)19(17(12)24)23(37)31-15 (20(34)21(28)35)5-10-3-4- 29-22(10)36/h6-7,10,12,15 ,17,19-20,30,34H,3-5,8-9H 2,1-2H3,(H2,28,35)(H,29,3 6)(H,31,37)/t10-,12-,15-, 17-,19-,20+/m0/s1; YNUIIZLFVOREIR-NZIQIWATSA-N |
CC1(C)[CH]2CN([CH]([CH]12)C(=O)N[CH](C[C H]3CCNC3=O)[CH](O)C(N)=O)C(=O)CNc4c(F)cc (F)cc4F; CC1(C)[C@H]2CN([C@@H]([C@@H]12) C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C( N)=O)C(=O)CNc4c(F)cc(F)cc4F; CC1(C)C2C(C (=O)NC(CC3CCNC3=O)C(O)C(N)=O)N(CC21)C(=O )CNc1c(F)cc(F)cc1F; CC1(C2C1C(N(C2)C(=O) CNc3c(cc(cc3F)F)F)C(=O)NC(CC4CCNC4=O)C(C (=O)N)O)C; CC1([C@@H]2[C@H]1[C@H](N(C2)C (=O)CNc3c(cc(cc3F)F)F)C(=O)N[C@@H](C[C@@ H]4CCNC4=O)[C@H](C(=O)N)O)C |
(1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[N-(2,4,6-trifluorophenyl)glycyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| 11172 |  920 CHEMBL4745713 ZINC000095921170 |
1 | C23 H25 F N8 O | InChI=1S/C23H25FN8O/c1-11 -27-7-13(8-28-11)33-22-30 -20-18(14-4-12(24)5-17(26 -3)19(14)29-20)21(31-22)3 2-9-15-16(25)6-23(15,2)10 -32/h4-5,7-8,15-16,26H,6, 9-10,25H2,1-3H3,(H,29,30, 31)/t15-,16-,23-/m1/s1; UYSFLJHCRMWPCF-CKNGIIGNSA-N |
Cc1ncc(cn1)Oc2nc3c(c4cc(cc(c4[nH]3)NC)F) c(n2)N5C[C@@H]6[C@@H](C[C@@]6(C5)C)N; CN c1cc(F)cc2c1[nH]c3nc(Oc4cnc(C)nc4)nc(N5C [CH]6[CH](N)C[C]6(C)C5)c23; CNc1cc(F)cc2 c1[nH]c3nc(Oc4cnc(C)nc4)nc(N5C[C@@H]6[C@ H](N)C[C@]6(C)C5)c23; Cc1ncc(cn1)Oc2nc3c (c4cc(cc(c4[nH]3)NC)F)c(n2)N5CC6C(CC6(C5 )C)N; Fc4cc3c2c(nc(Oc1cnc(nc1)C)nc2nc3c( NC)c4)N6CC5C(N)CC5(C)C6 |
4-[(1S,5R,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]hept-3-yl]-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine |
| 11173 |  921 |
1 | C30 H35 N3 O2 | InChI=1S/C30H35N3O2/c1-23 (2)18-21-33(27-8-7-11-29( 22-27)35-28-9-5-4-6-10-28 )30(34)32(3)26-14-12-24(1 3-15-26)25-16-19-31-20-17 -25/h4-11,16-20,22,24,26H ,12-15,21H2,1-3H3/t24-,26 -; ZAXRBGRMBUAKGI-YOCNBXQISA-N |
C2CC(c1ccncc1)CCC2N(C(=O)N(C\C=C(\C)C)c4 cccc(Oc3ccccc3)c4)C; CN([C@H]1CC[C@@H](C C1)c2ccncc2)C(=O)N(CC=C(C)C)c3cccc(Oc4cc ccc4)c3; CC(=CCN(c1cccc(c1)Oc2ccccc2)C(= O)N(C)C3CCC(CC3)c4ccncc4)C; CN([CH]1CC[C H](CC1)c2ccncc2)C(=O)N(CC=C(C)C)c3cccc(O c4ccccc4)c3 |
N-methyl-N'-(3-methylbut-2-en-1-yl)-N'-(3-phenoxyphenyl)-N-[trans-4-(pyridin-4-yl)cyclohexyl]urea |
| 11174 |  922 ZINC000016052374 |
3 | C21 H27 N4 O7 P | InChI=1S/C21H27N4O7P/c1-1 3(2)18(25-21(28)31-12-14- 7-4-3-5-8-14)33(29,30)32- 17(19(26)27)15-9-6-10-16( 11-15)24-20(22)23/h3-11,1 3,17-18H,12H2,1-2H3,(H,25 ,28)(H,26,27)(H,29,30)(H4 ,22,23,24)/t17-,18+/m0/s1; MGJJGNQEZQSCJT-ZWKOTPCHSA-N |
[H]N=C(N)Nc1cccc(c1)C(C(=O)O)OP(=O)(C(C( C)C)NC(=O)OCc2ccccc2)O; O=C(OCc1ccccc1)N C(C(C)C)P(=O)(O)OC(c2cc(NC(=[N@H])N)ccc2 )C(=O)O; CC(C)[CH](NC(=O)OCc1ccccc1)[P]( O)(=O)O[CH](C(O)=O)c2cccc(NC(N)=N)c2; CC (C)[C@H](NC(=O)OCc1ccccc1)[P@@](O)(=O)O[ C@H](C(O)=O)c2cccc(NC(N)=N)c2; [H]/N=C(/ N)\Nc1cccc(c1)[C@@H](C(=O)O)O[P@](=O)([C @H](C(C)C)NC(=O)OCc2ccccc2)O |
(5R,6S,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-6-HYDROXY-5-ISOPROPYL-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE |
| 11175 |  923 ZINC000038142082 |
1 | C27 H28 O7 | InChI=1S/C27H28O7/c1-26(2 ,30)21-12-16-9-14(5-7-18( 16)32-21)10-20-24(28)23(2 5(29)34-20)15-6-8-19-17(1 1-15)13-22(33-19)27(3,4)3 1/h5-11,21-22,28,30-31H,1 2-13H2,1-4H3/b20-10-/t21- ,22-/m1/s1; YPXKKOMPEGAWMY-JQOCIHOLSA-N |
CC(C)(C1Cc2cc(ccc2O1)C=C3C(=C(C(=O)O3)c4 ccc5c(c4)CC(O5)C(C)(C)O)O)O; CC(C)(O)[CH ]1Cc2cc(ccc2O1)C=C3OC(=O)C(=C3O)c4ccc5O[ CH](Cc5c4)C(C)(C)O; O=C3O/C(C(O)=C3c2cc1 c(OC(C(O)(C)C)C1)cc2)=C\c5ccc4OC(C(O)(C) C)Cc4c5; CC(C)([C@H]1Cc2cc(ccc2O1)/C=C\3 /C(=C(C(=O)O3)c4ccc5c(c4)C[C@@H](O5)C(C) (C)O)O)O; CC(C)(O)[C@H]1Cc2cc(ccc2O1)\C= C3/OC(=O)C(=C3O)c4ccc5O[C@H](Cc5c4)C(C)( C)O |
(5Z)-4-hydroxy-3-[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-5-{[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}furan-2(5H)-one; Aspulvinone J-CR |
| 11176 |  924 CHEMBL2171133 ZINC000095554123 |
1 | C23 H19 N3 O S | InChI=1S/C23H19N3OS/c24-2 3-22-18(14-28-20(22)8-10- 25-23)16-6-7-19-17(13-16) 9-11-26(19)21(27)12-15-4- 2-1-3-5-15/h1-8,10,13-14H ,9,11-12H2,(H2,24,25); ZDMNFWRMUCKWCS-UHFFFAOYSA-N |
Nc1nccc2scc(c3ccc4N(CCc4c3)C(=O)Cc5ccccc 5)c12; c1ccc(cc1)CC(=O)N2CCc3c2ccc(c3)c4 csc5c4c(ncc5)N; O=C(N4c3ccc(c1c2c(sc1)cc nc2N)cc3CC4)Cc5ccccc5 |
1-[5-(4-aminothieno[3,2-c]pyridin-3-yl)-2,3-dihydro-1H-indol-1-yl]-2-phenylethanone |
| 11177 |  925 CHEMBL569078 ZINC000045256614 |
1 | C28 H32 N6 O3 | InChI=1S/C28H32N6O3/c1-27 (2)16-21(17-28(3,4)34(27) 37)31-26(36)19-8-5-7-18(1 3-19)23-15-25-29-12-11-24 (33(25)32-23)30-20-9-6-10 -22(35)14-20/h5-15,21,30, 35,37H,16-17H2,1-4H3,(H,3 1,36); WZEJOLDIQBJKQR-UHFFFAOYSA-N |
CC1(C)CC(CC(C)(C)N1O)NC(=O)c2cccc(c2)c3c c4nccc(Nc5cccc(O)c5)n4n3; CC1(CC(CC(N1O) (C)C)NC(=O)c2cccc(c2)c3cc4nccc(n4n3)Nc5c ccc(c5)O)C |
3-[7-[(3-hydroxyphenyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]-N-(1-hydroxy-2,2,6,6-tetramethyl-piperidin-4-yl)benzamide; N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-3-(7-(3-hydroxyphenylamino)pyrazolo[1,5-a]pyrimidin-2-yl)benzamide |
| 11178 |  926 CHEMBL2408108 ZINC000095921436 |
1 | C15 H13 N3 O S | InChI=1S/C15H13N3OS/c1-18 -9-8-16-15(18)20-12-5-2-4 -11(10-12)13-6-3-7-14(19) 17-13/h2-10H,1H3,(H,17,19 ); YYWBGPHQPMDZEM-UHFFFAOYSA-N |
O=C1C=CC=C(N1)c3cc(Sc2nccn2C)ccc3; Cn1cc nc1Sc2cccc(c2)C3=CC=CC(=O)N3 |
6-{3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]phenyl}pyridin-2(1H)-one |
| 11179 |  927 |
1 | C31 H36 N4 O2 | InChI=1S/C31H36N4O2/c1-23 (2)18-21-35(29-11-7-10-27 (22-29)33-30(36)26-8-5-4- 6-9-26)31(37)34(3)28-14-1 2-24(13-15-28)25-16-19-32 -20-17-25/h4-11,16-20,22, 24,28H,12-15,21H2,1-3H3,( H,33,36)/t24-,28-; PITIPWBKTYAGSP-XBTDCMMSSA-N |
CN([CH]1CC[CH](CC1)c2ccncc2)C(=O)N(CC=C( C)C)c3cccc(NC(=O)c4ccccc4)c3; C2CC(c1ccn cc1)CCC2N(C(N(c4cccc(NC(=O)c3ccccc3)c4)C /C=C(/C)C)=O)C; CC(=CCN(c1cccc(c1)NC(=O) c2ccccc2)C(=O)N(C)C3CCC(CC3)c4ccncc4)C; CN([C@H]1CC[C@@H](CC1)c2ccncc2)C(=O)N(CC =C(C)C)c3cccc(NC(=O)c4ccccc4)c3 |
N-{3-[(3-methylbut-2-en-1-yl){methyl[trans-4-(pyridin-4-yl)cyclohexyl]carbamoyl}amino]phenyl}benzamide |
| 11180 |  928 CHEMBL460460 DB07291 ZINC000000093021 |
1 | C10 H7 Cl N4 | InChI=1S/C10H7ClN4/c11-8- 1-3-9(4-2-8)15-10(13)7(5- 12)6-14-15/h1-4,6H,13H2; WIWSALMJHPGFDY-UHFFFAOYSA-N |
Clc2ccc(n1ncc(C#N)c1N)cc2; Nc1n(ncc1C#N) c2ccc(Cl)cc2; c1cc(ccc1n2c(c(cn2)C#N)N)C l |
5-amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile |
| 11181 |  929 CHEMBL1076902 ZINC000150341721 |
3 | C44 H53 F2 N5 O8 S | InChI=1S/C44H53F2N5O8S/c1 -27(2)40(44(56)47-24-30-1 3-9-7-10-14-30)50-41(53)2 8(3)17-39(52)38(26-59-25- 31-18-35(45)23-36(46)19-3 1)49-43(55)34-20-33(21-37 (22-34)51(5)60(6,57)58)42 (54)48-29(4)32-15-11-8-12 -16-32/h7-16,18-23,27-29, 38-40,52H,17,24-26H2,1-6H 3,(H,47,56)(H,48,54)(H,49 ,55)(H,50,53)/t28-,29-,38 +,39+,40+/m1/s1; SQCCLROLILAOBD-MLLWAOEYSA-N |
CC(C)C(C(=O)NCc1ccccc1)NC(=O)C(C)CC(C(CO Cc2cc(cc(c2)F)F)NC(=O)c3cc(cc(c3)N(C)S(= O)(=O)C)C(=O)NC(C)c4ccccc4)O; CC(C)[C@@H ](C(=O)NCc1ccccc1)NC(=O)[C@H](C)C[C@@H]( [C@H](COCc2cc(cc(c2)F)F)NC(=O)c3cc(cc(c3 )N(C)S(=O)(=O)C)C(=O)N[C@H](C)c4ccccc4)O ; CC(C)[CH](NC(=O)[CH](C)C[CH](O)[CH](CO Cc1cc(F)cc(F)c1)NC(=O)c2cc(cc(c2)C(=O)N[ CH](C)c3ccccc3)N(C)[S](C)(=O)=O)C(=O)NCc 4ccccc4; CC(C)[C@H](NC(=O)[C@H](C)C[C@H] (O)[C@H](COCc1cc(F)cc(F)c1)NC(=O)c2cc(cc (c2)C(=O)N[C@H](C)c3ccccc3)N(C)[S](C)(=O )=O)C(=O)NCc4ccccc4; O=S(=O)(N(c1cc(cc(c 1)C(=O)NC(C(O)CC(C(=O)NC(C(=O)NCc2ccccc2 )C(C)C)C)COCc3cc(F)cc(F)c3)C(=O)NC(c4ccc cc4)C)C)C |
N-[(2S,3S,5R)-1-[(3,5-difluorophenyl)methoxy]-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsulfonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide; N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PROPYLCARBAMOYL)-1-(3,5-DIFLUORO-BENZYLOXYMETHYL)-2-HYDROXY-PENTYL]-5-[Methyl(METHANESULFONYL)Amino]-N'-(1-PHENYL-ETHYL)-ISOPHTHALAMIDE |
| 11182 |  92A |
1 | C30 H40 Cl N3 O3 | InChI=1S/C30H40ClN3O3/c1- 21(2)4-14-29(36)33-27(30( 37)34-18-16-22(3)17-19-34 )20-24-7-12-26(13-8-24)32 -28(35)15-9-23-5-10-25(31 )11-6-23/h5-8,10-13,21-22 ,27H,4,9,14-20H2,1-3H3,(H ,32,35)(H,33,36)/t27-/m1/ s1; LEQKKFVJROREDY-HHHXNRCGSA-N |
CC1CCN(CC1)C(=O)[C@@H](Cc2ccc(cc2)NC(=O) CCc3ccc(cc3)Cl)NC(=O)CCC(C)C; CC(C)CCC(= O)N[C@H](Cc1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1 )C(=O)N3CCC(C)CC3; CC1CCN(CC1)C(=O)C(Cc2 ccc(cc2)NC(=O)CCc3ccc(cc3)Cl)NC(=O)CCC(C )C; CC(C)CCC(=O)N[CH](Cc1ccc(NC(=O)CCc2c cc(Cl)cc2)cc1)C(=O)N3CCC(C)CC3; C(CC(=O) NC(C(=O)N1CCC(CC1)C)Cc3ccc(NC(CCc2ccc(Cl )cc2)=O)cc3)C(C)C |
N-[(2R)-3-(4-{[3-(4-chlorophenyl)propanoyl]amino}phenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide |
| 11183 |  92B |
0 | C12 H16 N2 O3 | InChI=1S/C12H16N2O3/c15-1 1-10-7(5-6-13-10)1-2-8-3- 4-9(12(16)17)14(8)11/h1-2 ,7-10,13H,3-6H2,(H,16,17) /t7-,8-,9-,10-/m0/s1; XEXQDYRISOKILW-XKNYDFJKSA-N |
C1C[C@H](N2[C@H]1C=C[C@H]3CCN[C@@H]3C2=O )C(=O)O; OC(=O)[C@@H]1CC[C@@H]2C=C[C@H]3 CCN[C@@H]3C(=O)N12; C1CC(N2C1C=CC3CCNC3C 2=O)C(=O)O; OC(=O)[CH]1CC[CH]2C=C[CH]3CC N[CH]3C(=O)N12 |
(3~{S},7~{R},10~{R},13~{S})-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid |
| 11184 |  92C |
1 | C13 H10 Cl N3 O | InChI=1S/C13H10ClN3O/c1-1 7-7-8(6-15-17)4-11-10-5-9 (14)2-3-12(10)16-13(11)18 /h2-7H,1H3,(H,16,18)/b11- 4-; XTIZRVLWRIWWNV-WCIBSUBMSA-N |
Cn1cc(cn1)C=C2C(=O)Nc3ccc(Cl)cc23; Cn1cc (cn1)/C=C/2C(=O)Nc3ccc(Cl)cc/23; Cn1cc(c n1)/C=C\2/c3cc(ccc3NC2=O)Cl; c32\C(=C\c1 cnn(C)c1)C(Nc2ccc(c3)Cl)=O; Cn1cc(cn1)C= C2c3cc(ccc3NC2=O)Cl |
(3Z)-5-chloro-3-[(1-methyl-1H-pyrazol-4-yl)methylidene]-1,3-dihydro-2H-indol-2-one |
| 11185 |  92D CHEMBL4081025 |
2 | C26 H30 N4 O2 | InChI=1S/C26H30N4O2/c1-18 -8-9-19(25(31)29-21-7-5-6 -20(15-21)26(2,3)4)14-22( 18)23-16-24(28-17-27-23)3 0-10-12-32-13-11-30/h5-9, 14-17H,10-13H2,1-4H3,(H,2 9,31); MVCIEOOXCBYSMB-UHFFFAOYSA-N |
Cc1ccc(cc1c2cc(ncn2)N3CCOCC3)C(=O)Nc4ccc c(c4)C(C)(C)C; c1(ccc(cc1c3cc(N2CCOCC2)n cn3)C(Nc4cc(ccc4)C(C)(C)C)=O)C |
N-(3-tert-butylphenyl)-4-methyl-3-[6-(morpholin-4-yl)pyrimidin-4-yl]benzamide |
| 11186 |  92E CHEMBL4205572 |
1 | C24 H23 N3 O6 | InChI=1S/C24H23N3O6/c1-4- 32-21-8-7-16(14(2)28)12-2 0(21)27-23(30)17-10-18(25 -15(3)29)13-19(11-17)26-2 4(31)22-6-5-9-33-22/h5-13 H,4H2,1-3H3,(H,25,29)(H,2 6,31)(H,27,30); CERSGKCXWDUOHE-UHFFFAOYSA-N |
CCOc1ccc(cc1NC(=O)c2cc(cc(c2)NC(=O)c3ccc o3)NC(=O)C)C(=O)C; CCOc1ccc(cc1NC(=O)c2c c(NC(C)=O)cc(NC(=O)c3occc3)c2)C(C)=O |
~{N}-[3-acetamido-5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]phenyl]furan-2-carboxamide |
| 11187 |  92F |
0 | C13 H14 N5 O7 P | InChI=1S/C13H14N5O7P/c14- 3-6-1-7-4-18(13(20)17-12( 7)16-11(6)15)10-2-8(19)9( 25-10)5-24-26(21,22)23/h1 ,4,8-10,19H,2,5H2,(H2,21, 22,23)(H2,15,16,17,20)/t8 -,9+,10+/m0/s1; PQSYAYGDMFQUTR-IVZWLZJFSA-N |
C1[C@@H]([C@H](O[C@H]1N2C=C3C=C(C(=NC3=N C2=O)N)C#N)COP(=O)(O)O)O; NC1=NC2=NC(=O) N(C=C2C=C1C#N)[CH]3C[CH](O)[CH](CO[P](O) (O)=O)O3; C1C(C(OC1N2C=C3C=C(C(=NC3=NC2= O)N)C#N)COP(=O)(O)O)O; NC1=NC2=NC(=O)N(C =C2C=C1C#N)[C@H]3C[C@H](O)[C@@H](CO[P](O )(O)=O)O3; P(=O)(O)(O)OCC1OC(CC1O)N2C=C3 C(=NC2=O)N=C(C(=C3)C#N)N |
7-amino-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-2-oxo-2,3-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile |
| 11188 |  92G CHEMBL483790 DB07292 ZINC000016951624 |
3 | C9 H8 N2 O S | InChI=1S/C9H8N2OS/c10-9-1 1-8(5-13-9)6-1-3-7(12)4-2 -6/h1-5,12H,(H2,10,11); QGSJYYIRAFRPIT-UHFFFAOYSA-N |
Nc1scc(n1)c2ccc(O)cc2; c1cc(ccc1c2csc(n2 )N)O; n2c(c1ccc(O)cc1)csc2N |
4-(2-amino-1,3-thiazol-4-yl)phenol |
| 11189 |  92H |
2 | C30 H37 N3 O | InChI=1S/C30H37N3O/c1-31( 2)16-17-33(30(34)28-14-13 -24-9-3-4-10-25(24)18-28) 22-23-8-7-15-32(21-23)29- 19-26-11-5-6-12-27(26)20- 29/h3-6,9-14,18,23,29H,7- 8,15-17,19-22H2,1-2H3/t23 -/m1/s1; OFDHKZMZEXORRX-HSZRJFAPSA-N |
CN(C)CCN(CC1CCCN(C1)C2Cc3ccccc3C2)C(=O)c 4ccc5ccccc5c4; CN(C)CCN(C[C@@H]1CCCN(C1) C2Cc3ccccc3C2)C(=O)c4ccc5ccccc5c4; CN(C) CCN(C[CH]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4c cc5ccccc5c4 |
~{N}-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl]-~{N}-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide |
| 11190 |  92I |
1 | C23 H30 N4 O7 S | InChI=1S/C23H30N4O7S/c1-1 4(28)27-10-6-9-19(27)21(3 0)24-17-11-34-23(32)16-8- 5-4-7-15(16)12-35(33)13-1 8(25-20(17)29)22(31)26(2) 3/h4-5,7-8,17-19H,6,9-13H 2,1-3H3,(H,24,30)(H,25,29 )/t17-,18-,19+,35+/m1/s1; DXNNXGUWLIVFDR-MAZLHRJSSA-N |
CC(=O)N1CCC[C@H]1C(=O)N[C@@H]2COC(=O)c3c cccc3C[S@](=O)C[C@@H](NC2=O)C(=O)N(C)C; CN(C)C(=O)[C@H]1C[S@@](=O)Cc2ccccc2C(=O) OC[C@@H](NC(=O)[C@@H]3CCCN3C(C)=O)C(=O)N 1; CC(=O)N1CCCC1C(=O)NC2COC(=O)c3ccccc3C S(=O)CC(NC2=O)C(=O)N(C)C; CN(C)C(=O)[CH] 1C[S](=O)Cc2ccccc2C(=O)OC[CH](NC(=O)[CH] 3CCCN3C(C)=O)C(=O)N1 |
(3S,5S,8R)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-3,7,11-tris(oxidanylidene)-10-oxa-3$l^{4}-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide |
| 11191 |  92J CHEMBL3962812 |
2 | C28 H29 F3 N4 O4 | InChI=1S/C28H29F3N4O4/c1- 18-24(15-22(17-32-18)34-2 6(36)19-3-2-4-21(13-19)28 (29,30)31)20-14-25(35-7-1 1-38-12-8-35)27(33-16-20) 39-23-5-9-37-10-6-23/h2-4 ,13-17,23H,5-12H2,1H3,(H, 34,36); FYNMINFUAIDIFL-UHFFFAOYSA-N |
Cc1ncc(NC(=O)c2cccc(c2)C(F)(F)F)cc1c3cnc (OC4CCOCC4)c(c3)N5CCOCC5; Cc1c(cc(cn1)NC (=O)c2cccc(c2)C(F)(F)F)c3cc(c(nc3)OC4CCO CC4)N5CCOCC5; c1(ncc(cc1c3cnc(c(N2CCOCC2 )c3)OC4CCOCC4)NC(c5cccc(C(F)(F)F)c5)=O)C |
N-{2-methyl-5'-(morpholin-4-yl)-6'-[(oxan-4-yl)oxy][3,3'-bipyridin]-5-yl}-3-(trifluoromethyl)benzamide |
| 11192 |  92K ZINC000002026646 |
6 | C8 H7 N O3 | InChI=1S/C8H7NO3/c9-6-4-2 -1-3-5(6)7(10)8(11)12/h1- 4H,9H2,(H,11,12); MQMWPBBDMIYYMI-UHFFFAOYSA-N |
c1ccc(c(c1)C(=O)C(=O)O)N; Nc1ccccc1C(=O) C(O)=O |
Isatinic acid |
| 11193 |  92L |
3 | C14 H13 N O7 S | InChI=1S/C14H13NO7S/c1-23 (21,22)8-5-6-9(10(7-8)15( 19)20)14(18)13-11(16)3-2- 4-12(13)17/h5-7,18H,2-4H2 ,1H3; PILIZHLSOWYJPQ-UHFFFAOYSA-N |
CS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])C(=C2C (=O)CCCC2=O)O; C[S](=O)(=O)c1ccc([C](O)= [C]2C(=O)C[CH2]CC2=O)c(c1)[N+]([O-])=O |
2-[(4-methylsulfonyl-2-nitro-phenyl)-oxidanyl-methylidene]cyclohexane-1,3-dione; Mesotrione |
| 11194 |  92M CHEMBL1230645 ZINC000058661247 |
1 | C25 H34 N6 O3 | InChI=1S/C25H34N6O3/c1-29 -21-16-26-25(28-24(21)31( 14-11-23(29)33)17-5-3-4-6 -17)27-20-8-7-18(15-22(20 )34-2)30-12-9-19(32)10-13 -30/h7-8,15-17,19,32H,3-6 ,9-14H2,1-2H3,(H,26,27,28 ); KBILTEUAXWLXKP-UHFFFAOYSA-N |
CN1c2cnc(nc2N(CCC1=O)C3CCCC3)Nc4ccc(cc4O C)N5CCC(CC5)O; COc1cc(ccc1Nc2ncc3N(C)C(= O)CCN(C4CCCC4)c3n2)N5CCC(O)CC5; O=C4N(c1 c(nc(nc1)Nc3ccc(N2CCC(O)CC2)cc3OC)N(CC4) C5CCCC5)C |
9-cyclopentyl-2-(4-(4-hydroxypiperidin-1-yl)-2-methoxyphenylamino)-5-methyl-8,9-dihydro-5H-pyrimido[4,5-b][1,4]diazepin -6(7H)-one; 9-cyclopentyl-2-{[4-(4-hydroxypiperidin-1-yl)-2-methoxyphenyl]amino}-5-methyl-5,7,8,9-tetrahydro-6H-pyrimido[4,5-b][1,4 ]diazepin-6-one |
| 11195 |  92N |
2 | C14 H11 B O4 | InChI=1S/C14H11BO4/c16-8- 10-1-3-12(4-2-10)19-13-5- 6-14-11(7-13)9-18-15(14)1 7/h1-8,17H,9H2; HSAPOLFXQLNVEC-UHFFFAOYSA-N |
B1(c2ccc(cc2CO1)Oc3ccc(cc3)C=O)O; OB1OCc 2cc(Oc3ccc(C=O)cc3)ccc12 |
4-[(1-oxidanyl-3~{H}-2,1-benzoxaborol-5-yl)oxy]benzaldehyde |
| 11196 |  92O CHEMBL5305628 ZINC000036379753 |
4 | C15 H20 N2 | InChI=1S/C15H20N2/c1-2-11 -4-3-5-13-14(10-17-15(11) 13)12-6-8-16-9-7-12/h3-5, 10,12,16-17H,2,6-9H2,1H3; UNCXOQBRFONUFS-UHFFFAOYSA-N |
CCc1cccc2c1[nH]cc2C3CCNCC3 | 7-ethyl-3-(piperidin-4-yl)-1H-indole |
| 11197 |  92P CHEMBL2391621 ZINC000037593646 |
2 | C9 H8 N2 O2 | InChI=1S/C9H8N2O2/c1-13-9 (12)7-5-11-8-6(7)3-2-4-10 -8/h2-5H,1H3,(H,10,11); XYRUNIAHPKBUJT-UHFFFAOYSA-N |
COC(=O)c1c[nH]c2ncccc12; COC(=O)c1c[nH]c 2c1cccn2; O=C(OC)c2c1cccnc1nc2 |
1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLIC ACID |
| 11198 |  92Q |
1 | C22 H22 Cl N5 O2 S | InChI=1S/C22H22ClN5O2S/c1 -13-4-2-7-17(23)19(13)28- 21(30)18-12-25-22(31-18)2 7-15-6-3-5-14(10-15)20(29 )26-16-8-9-24-11-16/h2-7, 10,12,16,24H,8-9,11H2,1H3 ,(H,25,27)(H,26,29)(H,28, 30)/t16-/m0/s1; NFJBJEVYNAEEOP-INIZCTEOSA-N |
Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O) N[CH]4CCNC4)nc2; Cc1cccc(c1NC(=O)c2cnc(s 2)Nc3cccc(c3)C(=O)NC4CCNC4)Cl; Cc1cccc(c 1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)N[C@H]4C CNC4)Cl; Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc (c3)C(=O)N[C@H]4CCNC4)nc2 |
~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[[(3~{S})-pyrrolidin-3-yl]carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide |
| 11199 |  92R CHEMBL3764757 ZINC000263620488 |
8 | C19 H20 N2 O2 | InChI=1S/C19H20N2O2/c1-21 (2)12-13-7-9-14(10-8-13)1 7-11-16-15(19(22)20-17)5- 4-6-18(16)23-3/h4-11H,12H 2,1-3H3,(H,20,22); GXNFWDRMXAHNFL-UHFFFAOYSA-N |
CN(C)Cc1ccc(cc1)C2=Cc3c(cccc3OC)C(=O)N2; O=C2c3cccc(OC)c3C=C(c1ccc(cc1)CN(C)C)N2 ; COc1cccc2C(=O)NC(=Cc12)c3ccc(CN(C)C)cc 3 |
3-{4-[(dimethylamino)methyl]phenyl}-5-methoxyisoquinolin-1(2H)-one |
| 11200 |  92S CHEMBL3306803 DB06077 ZINC000116262036 |
1 | C24 H28 F N3 O | InChI=1S/C24H28FN3O/c1-26 -14-15-28-21-11-13-27(16- 20(21)19-4-2-5-22(26)24(1 9)28)12-3-6-23(29)17-7-9- 18(25)10-8-17/h2,4-5,7-10 ,20-21H,3,6,11-16H2,1H3/t 20-,21-/m0/s1; HOIIHACBCFLJET-SFTDATJTSA-N |
CN1CCN2c3c1cccc3C4C2CCN(C4)CCCC(=O)c5ccc (cc5)F; CN1CCN2c3c1cccc3[C@H]4[C@@H]2CCN (C4)CCCC(=O)c5ccc(cc5)F; CN1CCN2[CH]3CCN (CCCC(=O)c4ccc(F)cc4)C[CH]3c5cccc1c25; C N1CCN2[C@H]3CCN(CCCC(=O)c4ccc(F)cc4)C[C@ H]3c5cccc1c25 |
1-(4-fluorophenyl)-4-[(10~{R},15~{S})-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one; lumateperone |