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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 20001 |  EVK CHEMBL3590106 DB13930 ZINC000034642570 |
1 | C21 H22 Cl2 N4 O2 | InChI=1S/C21H22Cl2N4O2/c1 -12(2)26-20-8-16(17(23)10 -25-20)14-7-18(24-9-14)21 (29)27-19(11-28)13-4-3-5- 15(22)6-13/h3-10,12,19,24 ,28H,11H2,1-2H3,(H,25,26) (H,27,29)/t19-/m1/s1; KSERXGMCDHOLSS-LJQANCHMSA-N |
CC(C)Nc1cc(c(cn1)Cl)c2cc([nH]c2)C(=O)N[C @H](CO)c3cccc(c3)Cl; CC(C)Nc1cc(c(Cl)cn1 )c2c[nH]c(c2)C(=O)N[C@H](CO)c3cccc(Cl)c3 ; CC(C)Nc1cc(c(cn1)Cl)c2cc([nH]c2)C(=O)N C(CO)c3cccc(c3)Cl; CC(C)Nc1cc(c(Cl)cn1)c 2c[nH]c(c2)C(=O)N[CH](CO)c3cccc(Cl)c3 |
4-[5-chloranyl-2-(propan-2-ylamino)pyridin-4-yl]-~{N}-[(1~{S})-1-(3-chlorophenyl)-2-oxidanyl-ethyl]-1~{H}-pyrrole-2-carboxamide |
| 20002 |  EVL CHEMBL4641667 |
2 | C28 H39 N9 O3 S | InChI=1S/C28H39N9O3S/c1-4 -31-41(38,39)26-8-6-5-7-2 3(26)33-28-30-20-29-27(34 -28)32-21-9-10-24(25(19-2 1)40-3)37-13-11-22(12-14- 37)36-17-15-35(2)16-18-36 /h5-10,19-20,22,31H,4,11- 18H2,1-3H3,(H2,29,30,32,3 3,34); YJUANBRSJHPDHJ-UHFFFAOYSA-N |
CCNS(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3ccc(c( c3)OC)N4CCC(CC4)N5CCN(CC5)C; CCN[S](=O)( =O)c1ccccc1Nc2ncnc(Nc3ccc(N4CCC(CC4)N5CC N(C)CC5)c(OC)c3)n2 |
N-ethyl-2-[[4-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide |
| 20003 |  EVM |
5 | C11 H14 N2 O8 P | InChI=1S/C11H14N2O8P/c1-6 -10(15)8(3-13-9(4-14)11(1 6)17)7(2-12-6)5-21-22(18, 19)20/h2-3,14-15H,4-5H2,1 H3,(H,16,17)(H2,18,19,20) /q-1/b13-3+; JFLJYKRWFQAEDK-QLKAYGNNSA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)C=N[C-](CO)C(=O )O)O; Cc1ncc(CO[P](O)(O)=O)c(C=N[C-](CO) C(O)=O)c1O; C(O)(=O)[C-](\N=C\c1c(c(ncc1 COP(O)(O)=O)C)O)CO; Cc1c(c(c(cn1)COP(=O) (O)O)/C=N/[C-](CO)C(=O)O)O |
L-Serine, N-[[3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl]methylene] |
| 20004 |  EVN |
0 | C70 H97 Cl2 N O38 | InChI=1S/C70H97Cl2NO38/c1 -24-15-31(74)16-32(75)40( 24)61(82)100-36-22-94-70( 60-53(36)92-23-93-60)108- 37-21-91-63(46(79)52(37)1 09-70)106-65-56(89-13)45( 78)51(35(101-65)20-86-10) 104-64-47(80)55(50(87-11) 27(4)97-64)105-66-57(81)6 8(9)59(30(7)98-66)110-69( 111-68)18-33(76)48(28(5)1 07-69)102-38-17-34(99-39- 19-67(8,73(84)85)58(90-14 )29(6)96-39)49(26(3)95-38 )103-62(83)41-25(2)42(71) 44(77)43(72)54(41)88-12/h 15-16,26-30,33-39,45-53,5 5-60,63-66,74-81H,17-23H2 ,1-14H3/t26-,27-,28-,29+, 30-,33-,34-,35-,36-,37+,3 8+,39-,45+,46-,47-,48-,49 -,50+,51-,52-,53+,55-,56+ ,57-,58+,59-,60-,63+,64+, 65+,66+,67+,68-,69-,70-/m 1/s1; UPADRKHAIMTUCC-LRNXXXSBSA-N |
COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@@] 4(OC[C@@H](OC(=O)c5c(C)cc(O)cc5O)[C@@H]6 OCO[C@@H]46)O[C@H]3[C@H]2O)[C@@H](OC)[C@ @H](O)[C@@H]1O[C@@H]7O[C@H](C)[C@H](OC)[ C@H](O[C@@H]8O[C@H](C)[C@H]9O[C@]%10(C[C @@H](O)[C@H](O[C@H]%11C[C@@H](O[C@@H]%12 C[C@@](C)([C@@H](OC)[C@H](C)O%12)[N+]([O -])=O)[C@H](OC(=O)c%13c(C)c(Cl)c(O)c(Cl) c%13OC)[C@@H](C)O%11)[C@@H](C)O%10)O[C@] 9(C)[C@@H]8O)[C@H]7O; Cc1cc(O)cc(O)c1C(O C2COC4(C3C2OCO3)OC5C(O4)C(C(OC5)OC6C(OC) C(O)C(C(O6)COC)OC7C(O)C(C(C(O7)C)OC)OC8C (O)C9(C(C(O8)C)OC%10(O9)OC(C)C(C(C%10)O) OC%11OC(C)C(C(C%11)OC%12OC(C)C(C(C%12)(C )[N+]([O-])=O)OC)OC(c%13c(c(c(c(c%13C)Cl )O)Cl)OC)=O)C)O)=O; COC[CH]1O[CH](O[CH]2 OC[CH]3O[C]4(OC[CH](OC(=O)c5c(C)cc(O)cc5 O)[CH]6OCO[CH]46)O[CH]3[CH]2O)[CH](OC)[C H](O)[CH]1O[CH]7O[CH](C)[CH](OC)[CH](O[C H]8O[CH](C)[CH]9O[C]%10(C[CH](O)[CH](O[C H]%11C[CH](O[CH]%12C[C](C)([CH](OC)[CH]( C)O%12)[N+]([O-])=O)[CH](OC(=O)c%13c(C)c (Cl)c(O)c(Cl)c%13OC)[CH](C)O%11)[CH](C)O %10)O[C]9(C)[CH]8O)[CH]7O; Cc1cc(cc(c1C( =O)OC2COC3(C4C2OCO4)OC5COC(C(C5O3)O)OC6C (C(C(C(O6)COC)OC7C(C(C(C(O7)C)OC)OC8C(C9 (C(C(O8)C)OC1(O9)CC(C(C(O1)C)OC1CC(C(C(O 1)C)OC(=O)c1c(c(c(c(c1OC)Cl)O)Cl)C)OC1CC (C(C(O1)C)OC)(C)[N+](=O)[O-])O)C)O)O)O)O C)O)O; Cc1cc(cc(c1C(=O)O[C@@H]2CO[C@]3([ C@H]4[C@H]2OCO4)O[C@H]5CO[C@H]([C@@H]([C @@H]5O3)O)O[C@H]6[C@H]([C@H]([C@@H]([C@H ](O6)COC)O[C@H]7[C@@H]([C@H]([C@H]([C@H] (O7)C)OC)O[C@H]8[C@H]([C@@]9([C@@H]([C@H ](O8)C)O[C@@]1(O9)C[C@H]([C@@H]([C@H](O1 )C)O[C@H]1C[C@H]([C@@H]([C@H](O1)C)OC(=O )c1c(c(c(c(c1OC)Cl)O)Cl)C)O[C@@H]1C[C@]( [C@H]([C@@H](O1)C)OC)(C)[N+](=O)[O-])O)C )O)O)O)OC)O)O |
(2R,3R,4R,6S)-6-{[(2R,3aR,4R,4'R,5'S,6S,6'R,7S,7aR)-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5S,6S)-6-({(2R,3aS,3a'R,6S,7R,7' R,7aS,7a'S)-7'-[(2,4-dihydroxy-6-methylbenzoyl)oxy]-7-hydroxyoctahydro-4H-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-6-yl}ox y)-4-hydroxy-5-methoxy-2-(methoxymethyl)tetrahydro-2H-pyran-3-yl]oxy}-3-hydroxy-5-methoxy-6-methyltetrahydro-2H-pyran-4- yl]oxy}-4',7-dihydroxy-4,6',7a-trimethyloctahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-5'-yl]oxy}-4-{[(2R,4S,5R, 6S)-5-methoxy-4,6-dimethyl-4-nitrotetrahydro-2H-pyran-2-yl]oxy}-2-methyltetrahydro-2H-pyran-3-yl 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate (non-preferred name); Evernimicin |
| 20005 |  EVO CHEMBL3760057 ZINC000004824092 |
2 | C14 H10 N2 O | InChI=1S/C14H10N2O/c17-14 -12(8-10-4-3-7-15-9-10)11 -5-1-2-6-13(11)16-14/h1-9 H,(H,16,17)/b12-8+; ALVGMCFQOGIUFY-XYOKQWHBSA-N |
c1ccc2c(c1)C(=Cc3cccnc3)C(=O)N2; c1ccc2c (c1)/C(=C\c3cccnc3)/C(=O)N2; O=C1Nc2cccc c2C1=Cc3cccnc3; O=C2C(c1c(cccc1)N2)=[C@H ]c3cnccc3; O=C/1Nc2ccccc2C/1=C/c3cccnc3 |
(3E)-3-(pyridin-3-ylmethylidene)-1,3-dihydro-2H-indol-2-one |
| 20006 |  EVP CHEMBL44657 DB00773 ZINC000003938684 |
26 | C29 H32 O13 | InChI=1S/C29H32O13/c1-11- 36-9-20-27(40-11)24(31)25 (32)29(41-20)42-26-14-7-1 7-16(38-10-39-17)6-13(14) 21(22-15(26)8-37-28(22)33 )12-4-18(34-2)23(30)19(5- 12)35-3/h4-7,11,15,20-22, 24-27,29-32H,8-10H2,1-3H3 /t11-,15+,20-,21-,22+,24- ,25-,26-,27-,29+/m1/s1; VJJPUSNTGOMMGY-MRVIYFEKSA-N |
COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3 =O)[C@H](O[C@@H]4O[C@@H]5CO[C@@H](C)O[C@ H]5[C@H](O)[C@H]4O)c6cc7OCOc7cc26; CC1OC C2C(O1)C(C(C(O2)OC3c4cc5c(cc4C(C6C3COC6= O)c7cc(c(c(c7)OC)O)OC)OCO5)O)O; C[C@@H]1 OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O 2)O[C@@H]3c4cc5c(cc4[C@H]([C@@H]6[C@@H]3 COC6=O)c7cc(c(c(c7)OC)O)OC)OCO5)O)O; O=C 1OCC7C1C(c2cc(OC)c(O)c(OC)c2)c4cc3OCOc3c c4C7OC6OC5C(OC(OC5)C)C(O)C6O; COc1cc(cc( OC)c1O)[CH]2[CH]3[CH](COC3=O)[CH](O[CH]4 O[CH]5CO[CH](C)O[CH]5[CH](O)[CH]4O)c6cc7 OCOc7cc26 |
(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol -5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyranoside; Etoposide; VP-16 |
| 20007 |  EVQ CHEMBL4207147 |
1 | C28 H30 Cl N5 O4 | InChI=1S/C28H30ClN5O4/c1- 17(18-4-3-5-22(12-18)37-2 )31-25(35)16-34-15-20-7-6 -19(13-23(20)27(34)36)26- 24(29)14-30-28(33-26)32-2 1-8-10-38-11-9-21/h3-7,12 -14,17,21H,8-11,15-16H2,1 -2H3,(H,31,35)(H,30,32,33 )/t17-/m1/s1; OWNMUXCNXXWVMJ-QGZVFWFLSA-N |
CC(c1cccc(c1)OC)NC(=O)CN2Cc3ccc(cc3C2=O) c4c(cnc(n4)NC5CCOCC5)Cl; COc1cccc(c1)[C@ @H](C)NC(=O)CN2Cc3ccc(cc3C2=O)c4nc(NC5CC OCC5)ncc4Cl; COc1cccc(c1)[CH](C)NC(=O)CN 2Cc3ccc(cc3C2=O)c4nc(NC5CCOCC5)ncc4Cl; C [C@H](c1cccc(c1)OC)NC(=O)CN2Cc3ccc(cc3C2 =O)c4c(cnc(n4)NC5CCOCC5)Cl |
2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]ethanamide |
| 20008 |  EVR CHEMBL4634918 |
1 | C39 H52 N8 O5 S | InChI=1S/C39H52N8O5S/c1-6 -41-53(48,49)37-10-8-7-9- 34(37)43-38-29(12-11-28-2 3-32(50-3)26-33(24-28)51- 4)27-40-39(44-38)42-30-13 -14-35(36(25-30)52-5)47-1 7-15-31(16-18-47)46-21-19 -45(2)20-22-46/h7-10,13-1 4,23-27,31,41H,6,11-12,15 -22H2,1-5H3,(H2,40,42,43, 44); WIMNUEGOKSDWHG-UHFFFAOYSA-N |
CCNS(=O)(=O)c1ccccc1Nc2c(cnc(n2)Nc3ccc(c (c3)OC)N4CCC(CC4)N5CCN(CC5)C)CCc6cc(cc(c 6)OC)OC; CCN[S](=O)(=O)c1ccccc1Nc2nc(Nc3 ccc(N4CCC(CC4)N5CCN(C)CC5)c(OC)c3)ncc2CC c6cc(OC)cc(OC)c6 |
2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]pyrimidin-4-yl]amino]-N-ethyl-benzenesulfonamide |
| 20009 |  EVS ZINC000014767986 |
4 | C19 H20 N2 O | InChI=1S/C19H20N2O/c1-2-1 1-9-21-17-8-14-12-5-3-4-6 -16(12)20-19(14)18(21)7-1 3(11)15(17)10-22/h2-6,10, 13,15,17-18,20H,7-9H2,1H3 /b11-2-/t13-,15-,17-,18-/ m0/s1; MHASSCPGKAMILD-MIOJWWSHSA-N |
CC=C1CN2[CH]3Cc4c([nH]c5ccccc45)[CH]2C[C H]1[CH]3C=O; C\C=C/1\C[N@@]2[C@H]3Cc4c5c cccc5[nH]c4[C@@H]2C[C@@H]1[C@@H]3C=O; O= CC4C5\C(=C/C)CN3C(c2nc1ccccc1c2CC34)C5; CC=C1CN2C3Cc4c5ccccc5[nH]c4C2CC1C3C=O; C \C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H] 2C[C@@H]1[C@@H]3C=O |
16-epi-Vellosimine |
| 20010 |  EVT |
2 | C26 H46 N2 O8 | InChI=1S/C26H46N2O8/c1-2- 3-4-5-6-7-8-9-10-11-12-13 -14-15-22(29)27-20(25(33) 34)16-18-23(30)28-21(26(3 5)36)17-19-24(31)32/h20-2 1H,2-19H2,1H3,(H,27,29)(H ,28,30)(H,31,32)(H,33,34) (H,35,36)/t20-,21-/m0/s1; JFNZOURGWMREOJ-SFTDATJTSA-N |
CCCCCCCCCCCCCCCC(=O)N[CH](CCC(=O)N[CH](C CC(O)=O)C(O)=O)C(O)=O; CCCCCCCCCCCCCCCC( =O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O) O)C(=O)O; CCCCCCCCCCCCCCCC(=O)NC(CCC(=O) NC(CCC(=O)O)C(=O)O)C(=O)O; CCCCCCCCCCCCC CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C (O)=O)C(O)=O |
(2~{S})-2-[[(4~{S})-4-(hexadecanoylamino)-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid |
| 20011 |  EVU |
10 | C17 H19 N3 O | InChI=1S/C17H19N3O/c18-11 -13-5-7-14(8-6-13)15-3-1- 2-4-16(15)20-10-9-19-17(2 1)12-20/h1-8H,9-12,18H2,( H,19,21); PENSDGIWXYUOBB-UHFFFAOYSA-N |
c1ccc(c(c1)c2ccc(cc2)CN)N3CCNC(=O)C3; NC c1ccc(cc1)c2ccccc2N3CCNC(=O)C3 |
4-[2-[4-(aminomethyl)phenyl]phenyl]piperazin-2-one |
| 20012 |  EVV CHEMBL4212386 |
2 | C30 H40 N4 O11 | InChI=1S/C30H40N4O11/c1-4 -7-8-9-19(22(5-2)34(43)17 -35)27(38)31-16-32-29(40) 24-13-12-23(45-24)18-10-1 1-20(25(14-18)44-6-3)28(3 9)33-21(30(41)42)15-26(36 )37/h10-14,17,19,21-22,43 H,4-9,15-16H2,1-3H3,(H,31 ,38)(H,32,40)(H,33,39)(H, 36,37)(H,41,42)/t19-,21+, 22-/m1/s1; SFAJGGFDBDWTMC-BAGYTPMASA-N |
C(C(CC)N(O)C=O)(CCCCC)C(NCNC(=O)c1ccc(o1 )c2ccc(C(=O)NC(C(O)=O)CC(=O)O)c(c2)OCC)= O; CCCCC[CH]([CH](CC)N(O)C=O)C(=O)NCNC(= O)c1oc(cc1)c2ccc(C(=O)N[CH](CC(O)=O)C(O) =O)c(OCC)c2; CCCCC[C@H]([C@@H](CC)N(O)C= O)C(=O)NCNC(=O)c1oc(cc1)c2ccc(C(=O)N[C@@ H](CC(O)=O)C(O)=O)c(OCC)c2; CCCCCC(C(CC) N(C=O)O)C(=O)NCNC(=O)c1ccc(o1)c2ccc(c(c2 )OCC)C(=O)NC(CC(=O)O)C(=O)O; CCCCC[C@H]( [C@@H](CC)N(C=O)O)C(=O)NCNC(=O)c1ccc(o1) c2ccc(c(c2)OCC)C(=O)N[C@@H](CC(=O)O)C(=O )O |
N-(2-ethoxy-4-{5-[({[(2R)-2-{(1R)-1-[formyl(hydroxy)amino]propyl}heptanoyl]amino}methyl)carbamoyl]furan-2-yl}benzene-1-carbonyl)-L-aspartic acid |
| 20013 |  EVW CHEMBL4435791 |
3 | C21 H17 N3 O S | InChI=1S/C21H17N3OS/c22-2 1-23-17-12-11-16(13-18(17 )26-21)20(25)24-19(14-7-3 -1-4-8-14)15-9-5-2-6-10-1 5/h1-13,19H,(H2,22,23)(H, 24,25); HWVRAXQZLQFQPC-UHFFFAOYSA-N |
c1ccc(cc1)C(c2ccccc2)NC(=O)c3ccc4c(c3)sc (n4)N; Nc1sc2cc(ccc2n1)C(=O)NC(c3ccccc3) c4ccccc4 |
2-azanyl-~{N}-(diphenylmethyl)-1,3-benzothiazole-6-carboxamide |
| 20014 |  EVY |
2 | C20 H37 N O3 | InChI=1S/C20H37NO3/c1-3-5 -7-9-10-12-14-17(13-11-8- 6-4-2)19(22)21-18-15-16-2 4-20(18)23/h17-18H,3-16H2 ,1-2H3,(H,21,22)/t17-,18- /m0/s1; XGYNUFAUHRHVSH-ROUUACIJSA-N |
CCCCCCCCC(CCCCCC)C(=O)NC1C(OCC1)=O; CCCC CCCC[C@H](CCCCCC)C(=O)N[C@H]1CCOC1=O; CC CCCCCCC(CCCCCC)C(=O)NC1CCOC1=O; CCCCCCCC [CH](CCCCCC)C(=O)N[CH]1CCOC1=O |
(2S)-2-hexyl-N-[(3S)-2-oxooxolan-3-yl]decanamide |
| 20015 |  EVZ CHEMBL4441552 |
3 | C22 H23 N3 O3 S2 | InChI=1S/C22H23N3O3S2/c1- 28-21(27)16-8-10-25(11-9- 16)20(26)15-4-2-14(3-5-15 )13-29-17-6-7-18-19(12-17 )30-22(23)24-18/h2-7,12,1 6H,8-11,13H2,1H3,(H2,23,2 4); PVFJNZMMPKRHCY-UHFFFAOYSA-N |
COC(=O)C1CCN(CC1)C(=O)c2ccc(CSc3ccc4nc(N )sc4c3)cc2; COC(=O)C1CCN(CC1)C(=O)c2ccc( cc2)CSc3ccc4c(c3)sc(n4)N |
methyl 1-[4-[(2-azanyl-1,3-benzothiazol-6-yl)sulfanylmethyl]phenyl]carbonylpiperidine-4-carboxylate |
| 20016 |  EW0 CHEMBL4747278 |
4 | C24 H22 Cl N3 O5 S | InChI=1S/C24H22ClN3O5S/c1 -28-22(24(29)27-34(30,31) 18-9-7-16(32-2)8-10-18)14 -19-21(12-11-20(25)23(19) 28)26-15-5-4-6-17(13-15)3 3-3/h4-14,26H,1-3H3,(H,27 ,29); JEHVWVLILUTLQN-UHFFFAOYSA-N |
Cn1c(cc2c1c(ccc2Nc3cccc(c3)OC)Cl)C(=O)NS (=O)(=O)c4ccc(cc4)OC; COc1ccc(cc1)[S](=O )(=O)NC(=O)c2cc3c(Nc4cccc(OC)c4)ccc(Cl)c 3n2C |
7-chloranyl-4-[(3-methoxyphenyl)amino]-N-(4-methoxyphenyl)sulfonyl-1-methyl-indole-2-carboxamide |
| 20017 |  EW1 |
2 | C28 H37 N7 O | InChI=1S/C28H37N7O/c1-20- 14-25-26(27(29)31-20)30-1 9-35(25)24-17-34(18-24)28 (36)22-10-11-32(16-22)15- 21-8-12-33(13-9-21)23-6-4 -2-3-5-7-23/h4,6,10-11,14 ,16,19,21,23-24H,2-3,5,7- 9,12-13,15,17-18H2,1H3,(H 2,29,31)/t23-/m0/s1; HQHAEFHJXLPTMM-QHCPKHFHSA-N |
Cc1cc2c(c(n1)N)ncn2C3CN(C3)C(=O)c4ccn(c4 )CC5CCN(CC5)[C@@H]6CCCCC=C6; Cc1cc2c(c(n 1)N)ncn2C3CN(C3)C(=O)c4ccn(c4)CC5CCN(CC5 )C6CCCCC=C6; c65ncn(C1CN(C1)C(c4cn(CC2CC N(CC2)C3CCCCC=C3)cc4)=O)c5cc(nc6N)C; Cc1 cc2n(cnc2c(N)n1)[CH]3CN(C3)C(=O)c4ccn(C[ CH]5CCN(CC5)[CH]6CCCCC=C6)c4; Cc1cc2n(cn c2c(N)n1)[C@@H]3CN(C3)C(=O)c4ccn(C[C@H]5 CCN(CC5)[C@@H]6CCCCC=C6)c4 |
[3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)azetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl )-1H-pyrrol-3-yl]methanone; MTF1497 |
| 20018 |  EW2 |
1 | C21 H16 Cl N5 | InChI=1S/C21H16ClN5/c22-2 1-19(17-8-4-5-9-18(17)24- 21)20-15(12-26-11-10-23-1 4-26)13-27(25-20)16-6-2-1 -3-7-16/h1-11,13-14,24H,1 2H2; RNSBGQRYBQOSEQ-UHFFFAOYSA-N |
c1ccc(cc1)n2cc(c(n2)c3c4ccccc4[nH]c3Cl)C n5ccnc5; Clc1[nH]c2ccccc2c1c3nn(cc3Cn4cc nc4)c5ccccc5 |
2-chloranyl-3-[4-(imidazol-1-ylmethyl)-1-phenyl-pyrazol-3-yl]-1~{H}-indole |
| 20019 |  EW3 |
0 | C9 H14 F N2 O8 P | InChI=1S/C9H14FN2O8P/c10- 6-7(14)4(3-19-21(16,17)18 )20-8(6)12-2-1-5(13)11-9( 12)15/h4,6-8,14H,1-3H2,(H ,11,13,15)(H2,16,17,18)/t 4-,6-,7-,8-/m1/s1; QEKJBDVYKHPUGN-XVFCMESISA-N |
C1CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O )F; O[C@H]1[C@@H](F)[C@@H](O[C@@H]1CO[P] (O)(O)=O)N2CCC(=O)NC2=O; C1CN(C(=O)NC1=O )[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O) O)O)F; O[CH]1[CH](F)[CH](O[CH]1CO[P](O)( O)=O)N2CCC(=O)NC2=O |
[(2~{R},3~{R},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)-1,3-diazinan-1-yl]-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
| 20020 |  EW4 CHEMBL4520134 |
2 | C29 H39 N7 O | InChI=1S/C29H39N7O/c1-21- 15-25-26(27(30)32-21)31-2 0-36(25)29(2)18-35(19-29) 28(37)23-11-12-33(17-23)1 6-22-9-13-34(14-10-22)24- 7-5-3-4-6-8-24/h5,7,11-12 ,15,17,20,22,24H,3-4,6,8- 10,13-14,16,18-19H2,1-2H3 ,(H2,30,32)/t24-/m0/s1; AVKAVKZKOFSSMY-DEOSSOPVSA-N |
c1(ccn(c1)CC3CCN(C2CCCCC=C2)CC3)C(=O)N6C C(n4cnc5c4cc(C)nc5N)(C6)C; Cc1cc2n(cnc2c (N)n1)[C]3(C)CN(C3)C(=O)c4ccn(C[CH]5CCN( CC5)[CH]6CCCCC=C6)c4; Cc1cc2n(cnc2c(N)n1 )[C@@]3(C)CN(C3)C(=O)c4ccn(C[C@@H]5CCN(C C5)[C@@H]6CCCCC=C6)c4; Cc1cc2c(c(n1)N)nc n2C3(CN(C3)C(=O)c4ccn(c4)CC5CCN(CC5)C6CC CCC=C6)C; Cc1cc2c(c(n1)N)ncn2C3(CN(C3)C( =O)c4ccn(c4)CC5CCN(CC5)[C@@H]6CCCCC=C6)C |
[3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl)-1H-pyrrol-3-yl]methanone; MTF9975 |
| 20021 |  EW5 |
1 | C21 H17 N5 O | InChI=1S/C21H17N5O/c27-21 (24-14-16-6-10-22-11-7-16 )19-15-26(18-4-2-1-3-5-18 )25-20(19)17-8-12-23-13-9 -17/h1-13,15H,14H2,(H,24, 27); IOZGCMLGYOLKER-UHFFFAOYSA-N |
c1ccc(cc1)n2cc(c(n2)c3ccncc3)C(=O)NCc4cc ncc4; O=C(NCc1ccncc1)c2cn(nc2c3ccncc3)c4 ccccc4 |
1-phenyl-3-pyridin-4-yl-~{N}-(pyridin-4-ylmethyl)pyrazole-4-carboxamide |
| 20022 |  EW6 ZINC000002042820 |
3 | C4 H9 N O3 | InChI=1S/C4H9NO3/c1-4(5,2 -6)3(7)8/h6H,2,5H2,1H3,(H ,7,8)/t4-/m0/s1; CDUUKBXTEOFITR-BYPYZUCNSA-N |
CC(CO)(C(=O)O)N; C[C@](CO)(C(=O)O)N; C[C ](N)(CO)C(O)=O; C[C@](N)(CO)C(O)=O |
alpha-methyl-L-serine; (2S)-2-azanyl-2-methyl-3-oxidanyl-propanoic acid |
| 20023 |  EW8 CHEMBL1169674 ZINC000030731058 |
2 | C19 H38 O2 | InChI=1S/C19H38O2/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-16-17-18-19(20)21/h2 -18H2,1H3,(H,20,21); ISYWECDDZWTKFF-UHFFFAOYSA-N |
CCCCCCCCCCCCCCCCCCC(O)=O; CCCCCCCCCCCCCC CCCCC(=O)O |
nonadecanoic acid |
| 20024 |  EW9 |
2 | C27 H46 N4 O10 S | InChI=1S/C27H46N4O10S/c1- 16(2)12-19(22(33)29-20(23 (34)42(37,38)39)13-17-6-9 -28-21(17)32)30-24(35)40- 18-14-27(15-18)7-10-31(11 -8-27)25(36)41-26(3,4)5/h 16-20,23,34H,6-15H2,1-5H3 ,(H,28,32)(H,29,33)(H,30, 35)(H,37,38,39)/t17-,19-, 20-,23-/m0/s1; UCJPXTXBXDDVDN-UDSSINMLSA-N |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O) O)NC(=O)OC2CC3(C2)CCN(CC3)C(=O)OC(C)(C)C ; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC 1=O)[C@@H](O)S(=O)(=O)O)NC(=O)OC2CC3(C2) CCN(CC3)C(=O)OC(C)(C)C; O=C1NCCC1CC(NC(= O)C(CC(C)C)NC(=O)OC1CC2(CCN(CC2)C(=O)OC( C)(C)C)C1)C(O)S(=O)(=O)O; CC(C)C[C@H](NC (=O)OC1CC2(CCN(CC2)C(=O)OC(C)(C)C)C1)C(= O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O )(=O)=O; CC(C)C[CH](NC(=O)OC1CC2(CCN(CC2 )C(=O)OC(C)(C)C)C1)C(=O)N[CH](C[CH]3CCNC 3=O)[CH](O)[S](O)(=O)=O |
(1S,2S)-2-{[N-({[7-(tert-butoxycarbonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 20025 |  EWA ZINC000198908969 |
4 | C11 H16 B N O5 | InChI=1S/C11H16BNO5/c1-7( 12(15)16)13-11(14)10-8(17 -2)5-4-6-9(10)18-3/h4-7,1 5-16H,1-3H3,(H,13,14)/t7- /m1/s1; DXKXQRZEPYKFAT-SSDOTTSWSA-N |
B([C@@H](C)NC(=O)c1c(cccc1OC)OC)(O)O; CO c1cccc(OC)c1C(=O)N[C@H](C)B(O)O; COc1ccc c(OC)c1C(=O)N[CH](C)B(O)O; B(C(C)NC(=O)c 1c(cccc1OC)OC)(O)O; O=C(c1c(OC)cccc1OC)N C(B(O)O)C |
[(1S)-1-{[(2,6-DIMETHOXYPHENYL)CARBONYL]AMINO}ETHYL]BORONIC ACID |
| 20026 |  EWB ZINC000198343719 |
4 | C16 H19 B N O4 | InChI=1S/C16H19BNO4/c1-12 (17(20,21)22)18-16(19)15- 10-6-5-9-14(15)11-13-7-3- 2-4-8-13/h2-10,12,20-22H, 11H2,1H3,(H,18,19)/q-1/t1 2-/m1/s1; KXUAFLYMMJHXHZ-GFCCVEGCSA-N |
C[CH](NC(=O)c1ccccc1Cc2ccccc2)[B-](O)(O) O; O=C(c1ccccc1Cc2ccccc2)NC([B-](O)(O)O) C; [B-]([C@@H](C)NC(=O)c1ccccc1Cc2ccccc2 )(O)(O)O; C[C@@H](NC(=O)c1ccccc1Cc2ccccc 2)[B-](O)(O)O; [B-](C(C)NC(=O)c1ccccc1Cc 2ccccc2)(O)(O)O |
[(1S)-1-{[(2-benzylphenyl)carbonyl]amino}ethyl](trihydroxy)borate(1-) |
| 20027 |  EWC |
0 | C10 H14 N5 O9 P | InChI=1S/C10H14N5O9P/c11- 8-12-6(17)10(14-8)7(18)13 -9(19)15(10)5-1-3(16)4(24 -5)2-23-25(20,21)22/h3-5, 16H,1-2H2,(H,13,18,19)(H2 ,20,21,22)(H3,11,12,14,17 )/t3-,4+,5+,10+/m0/s1; YZGJDNWNYOGONM-XPCBYELVSA-N |
NC1=NC(=O)[C]2(N1)N([CH]3C[CH](O)[CH](CO [P](O)(O)=O)O3)C(=O)NC2=O; C1C(C(OC1N2C( =O)NC(=O)C23C(=O)N=C(N3)N)COP(=O)(O)O)O; NC1=NC(=O)[C@@]2(N1)N([C@H]3C[C@H](O)[C @@H](CO[P](O)(O)=O)O3)C(=O)NC2=O; C1[C@@ H]([C@H](O[C@H]1N2C(=O)NC(=O)[C@@]23C(=O )N=C(N3)N)COP(=O)(O)O)O |
[(2~{R},3~{S},5~{R})-5-[(5~{S})-7-azanyl-2,4,9-tris(oxidanylidene)-1,3,6,8-tetrazaspiro[4.4]non-7-en-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
| 20028 |  EWD |
4 | C16 H12 N2 O3 | InChI=1S/C16H12N2O3/c19-1 6(20)14-8-11(12-9-17-18-1 0-12)6-7-15(14)21-13-4-2- 1-3-5-13/h1-10H,(H,17,18) (H,19,20); GTIPHUDSAYUQQM-UHFFFAOYSA-N |
c1ccc(cc1)Oc2ccc(cc2C(=O)O)c3c[nH]nc3; c 1(cc(c(cc1)Oc2ccccc2)C(O)=O)c3cnnc3; OC( =O)c1cc(ccc1Oc2ccccc2)c3c[nH]nc3 |
2-phenoxy-5-(1H-pyrazol-4-yl)benzoic acid |
| 20029 |  EWE |
4 | C19 H23 N5 O6 P | InChI=1S/C19H22N5O6P/c1-1 1-18(25)15(13(8-21-11)10- 30-31(27,28)29)9-23-24-19 (26)16(20)6-12-7-22-17-5- 3-2-4-14(12)17/h2-5,7-9,1 6,22,25H,6,10,20H2,1H3,(H ,24,26)(H2,27,28,29)/p+1/ b23-9+/t16-/m0/s1; NHNIWQSLLUSOSI-ZLAIJAOWSA-O |
Cc1ncc(CO[P](O)(O)=O)c(\C=N\NC(=O)[C@@H] ([NH3+])Cc2c[nH]c3ccccc23)c1O; Cc1c(c(c( cn1)COP(=O)(O)O)C=NNC(=O)C(Cc2c[nH]c3c2c ccc3)[NH3+])O; Cc1c(c(c(cn1)COP(=O)(O)O) /C=N/NC(=O)[C@H](Cc2c[nH]c3c2cccc3)[NH3+ ])O; Cc1ncc(CO[P](O)(O)=O)c(C=NNC(=O)[CH ]([NH3+])Cc2c[nH]c3ccccc23)c1O |
[(2~{S})-3-(1~{H}-indol-3-yl)-1-[(2~{E})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene]hydrazinyl]-1-oxidanylidene-propan-2-yl]azanium |
| 20030 |  EWF ZINC000036924388 |
1 | C8 H10 N2 O2 S | InChI=1S/C8H10N2O2S/c9-13 (11,12)10-6-5-7-3-1-2-4-8 (7)10/h1-4H,5-6H2,(H2,9,1 1,12); IWPJHISUYDXHGJ-UHFFFAOYSA-N |
c1ccc2c(c1)CCN2S(=O)(=O)N; N[S](=O)(=O)N 1CCc2ccccc12 |
2,3-dihydroindole-1-sulfonamide; indoline-1-sulfonamide |
| 20031 |  EWG CHEMBL4214963 ZINC000004294283 |
4 | C10 H8 N2 O2 | InChI=1S/C10H8N2O2/c13-10 (14)8-3-1-2-7(4-8)9-5-11- 12-6-9/h1-6H,(H,11,12)(H, 13,14); BXSUQWZHUHROLP-UHFFFAOYSA-N |
c1(cnnc1)c2cc(C(O)=O)ccc2; c1cc(cc(c1)C( =O)O)c2c[nH]nc2; OC(=O)c1cccc(c1)c2c[nH] nc2 |
3-(1H-pyrazol-4-yl)benzoic acid |
| 20032 |  EWH CHEMBL3883384 |
1 | C24 H26 Cl N7 O | InChI=1S/C24H26ClN7O/c1-3 -22(33)28-20-6-4-5-7-21(2 0)29-23-19(25)16-26-24(30 -23)27-17-8-10-18(11-9-17 )32-14-12-31(2)13-15-32/h 3-11,16H,1,12-15H2,2H3,(H ,28,33)(H2,26,27,29,30); SCMLGVPMSXTUNC-UHFFFAOYSA-N |
CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)Nc4cccc c4NC(=O)C=C)Cl; CN1CCN(CC1)c2ccc(Nc3ncc( Cl)c(Nc4ccccc4NC(=O)C=C)n3)cc2 |
~{N}-[2-[[5-chloranyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide; SM1-71 |
| 20033 |  EWJ CHEMBL4218738 |
2 | C20 H13 F N2 O3 | InChI=1S/C20H13FN2O3/c21- 19-17(11-22-23-19)14-6-8- 18(16(10-14)20(24)25)26-1 5-7-5-12-3-1-2-4-13(12)9- 15/h1-11H,(H,22,23)(H,24, 25); DLVKEINOBWQQLX-UHFFFAOYSA-N |
c1ccc2cc(ccc2c1)Oc3ccc(cc3C(=O)O)c4c[nH] nc4F; OC(=O)c1cc(ccc1Oc2ccc3ccccc3c2)c4c [nH]nc4F; c3cccc4cc(Oc1ccc(cc1C(O)=O)c2c nnc2F)ccc34 |
5-(3-fluoro-1H-pyrazol-4-yl)-2-[(naphthalen-2-yl)oxy]benzoic acid |
| 20034 |  EWK CHEMBL4562350 |
3 | C22 H19 N3 O S2 | InChI=1S/C22H19N3OS2/c23- 22-25-19-11-10-18(12-20(1 9)28-22)27-14-16-6-8-17(9 -7-16)21(26)24-13-15-4-2- 1-3-5-15/h1-12H,13-14H2,( H2,23,25)(H,24,26); SHIMUUKQGMXWNC-UHFFFAOYSA-N |
c1ccc(cc1)CNC(=O)c2ccc(cc2)CSc3ccc4c(c3) sc(n4)N; Nc1sc2cc(SCc3ccc(cc3)C(=O)NCc4c cccc4)ccc2n1 |
4-[(2-azanyl-1,3-benzothiazol-6-yl)sulfanylmethyl]-~{N}-(phenylmethyl)benzamide |
| 20035 |  EWL CHEMBL150961 |
4 | C16 H19 N5 O2 | InChI=1S/C16H19N5O2/c1-2- 3-9-23-15-19-13(17)12-14( 20-15)21(16(22)18-12)10-1 1-7-5-4-6-8-11/h4-8H,2-3, 9-10H2,1H3,(H,18,22)(H2,1 7,19,20); HEKGNUXGYUZNHH-UHFFFAOYSA-N |
CCCCOc1nc(c2c(n1)N(C(=O)N2)Cc3ccccc3)N; CCCCOc1nc(N)c2NC(=O)N(Cc3ccccc3)c2n1 |
6-azanyl-2-butoxy-9-(phenylmethyl)-7H-purin-8-one |
| 20036 |  EWM CHEMBL8755 ZINC000042764482 |
4 | C16 H29 N O3 | InChI=1S/C16H29NO3/c1-2-3 -4-5-6-7-8-9-10-11-15(18) 17-14-12-13-20-16(14)19/h 14H,2-13H2,1H3,(H,17,18)/ t14-/m0/s1; WILLZMOKUUPJSL-AWEZNQCLSA-N |
O=C(CCCCCCCCCCC)NC1CCOC1=O; CCCCCCCCCCCC (=O)NC1CCOC1=O; CCCCCCCCCCCC(=O)N[CH]1CC OC1=O; CCCCCCCCCCCC(=O)N[C@H]1CCOC1=O |
N-[(3S)-2-oxooxolan-3-yl]dodecanamide |
| 20037 |  EWN CHEMBL4468672 |
1 | C21 H21 F N2 O4 | InChI=1S/C21H21FN2O4/c1-1 2(2)7-15-10-27-19-9-14(22 )4-5-17(19)24(15)21(26)13 -3-6-18-16(8-13)23-20(25) 11-28-18/h3-6,8-9,12,15H, 7,10-11H2,1-2H3,(H,23,25) /t15-/m0/s1; CERMKIOTMWNAGM-HNNXBMFYSA-N |
CC(C)C[CH]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC (=O)Nc4c3; CC(C)C[C@H]1COc2cc(F)ccc2N1C( =O)c3ccc4OCC(=O)Nc4c3; CC(C)CC1COc2cc(cc c2N1C(=O)c3ccc4c(c3)NC(=O)CO4)F; CC(C)C[ C@H]1COc2cc(ccc2N1C(=O)c3ccc4c(c3)NC(=O) CO4)F |
6-[[(3~{S})-7-fluoranyl-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]carbonyl]-4~{H}-1,4-benzoxazin-3-one |
| 20038 |  EWO ZINC000005886621 |
1 | C12 H12 F N3 | InChI=1S/C12H12FN3/c13-9- 3-1-8(2-4-9)11-12-10(5-6- 14-11)15-7-16-12/h1-4,7,1 1,14H,5-6H2,(H,15,16)/t11 -/m1/s1; ORABCGATFDOVFL-LLVKDONJSA-N |
c1cc(ccc1C2c3c([nH]cn3)CCN2)F; c1cc(ccc1 [C@@H]2c3c([nH]cn3)CCN2)F; Fc1ccc(cc1)[C H]2NCCc3[nH]cnc23; Fc1ccc(cc1)[C@H]2NCCc 3[nH]cnc23 |
(4R)-4-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine |
| 20039 |  EWQ CHEMBL493173 ZINC000040955907 |
4 | C13 H15 N O3 | InChI=1S/C13H15NO3/c1-8-5 -12(15)14(2)13-10(8)6-9(1 6-3)7-11(13)17-4/h5-7H,1- 4H3; BYYQQWLTZFBHIQ-UHFFFAOYSA-N |
O=C2C=C(c1c(c(OC)cc(OC)c1)N2C)C; COc1cc( OC)c2N(C)C(=O)C=C(C)c2c1; CC1=CC(=O)N(c2 c1cc(cc2OC)OC)C |
6,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one |
| 20040 |  EWR CHEMBL4297530 DB13115 |
3 | C25 H29 N O4 S | InChI=1S/C25H29NO4S/c1-4- 29-24(25(27)28)17-19-6-10 -21(11-7-19)30-16-15-26-1 8(2)5-14-23(26)20-8-12-22 (31-3)13-9-20/h5-14,24H,4 ,15-17H2,1-3H3,(H,27,28)/ t24-/m0/s1; MRWFZSLZNUJVQW-DEOSSOPVSA-N |
CCO[CH](Cc1ccc(OCCn2c(C)ccc2c3ccc(SC)cc3 )cc1)C(O)=O; CCOC(Cc1ccc(cc1)OCCn2c(ccc2 c3ccc(cc3)SC)C)C(=O)O; CCO[C@@H](Cc1ccc( OCCn2c(C)ccc2c3ccc(SC)cc3)cc1)C(O)=O; CC O[C@@H](Cc1ccc(cc1)OCCn2c(ccc2c3ccc(cc3) SC)C)C(=O)O |
(2S)-2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid |
| 20041 |  EWS |
2 | C21 H22 Br Cl N3 O | InChI=1S/C21H21BrClN3O/c2 2-14-3-6-20-18(10-14)19(1 2-25-20)21(27)26-16-7-8-2 4-17(11-16)9-13-1-4-15(23 )5-2-13/h1-6,10,12,16-17, 24-25H,7-9,11H2,(H,26,27) /p+1/t16-,17+/m0/s1; GGXKHDYKPGTZBA-DLBZAZTESA-O |
Clc1ccc(C[CH]2C[CH](CC[NH2+]2)NC(=O)c3c[ nH]c4ccc(Br)cc34)cc1; C3(NC(=O)c1c2cc(cc c2nc1)Br)CC([NH2+]CC3)Cc4ccc(cc4)Cl; c1c c(ccc1CC2CC(CC[NH2+]2)NC(=O)c3c[nH]c4c3c c(cc4)Br)Cl; c1cc(ccc1C[C@@H]2C[C@H](CC[ NH2+]2)NC(=O)c3c[nH]c4c3cc(cc4)Br)Cl; Cl c1ccc(C[C@@H]2C[C@H](CC[NH2+]2)NC(=O)c3c [nH]c4ccc(Br)cc34)cc1 |
(2R,4S)-4-[(5-bromo-1H-indole-3-carbonyl)amino]-2-[(4-chlorophenyl)methyl]piperidin-1-ium |
| 20042 |  EWT CHEMBL4458858 |
4 | C15 H11 Cl2 N3 O S | InChI=1S/C15H11Cl2N3OS/c1 6-10-3-1-8(5-11(10)17)7-1 9-14(21)9-2-4-12-13(6-9)2 2-15(18)20-12/h1-6H,7H2,( H2,18,20)(H,19,21); JOBYYAUGFMYSBN-UHFFFAOYSA-N |
c1cc(c(cc1CNC(=O)c2ccc3c(c2)sc(n3)N)Cl)C l; Nc1sc2cc(ccc2n1)C(=O)NCc3ccc(Cl)c(Cl) c3 |
2-azanyl-~{N}-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazole-6-carboxamide |
| 20043 |  EWU CHEMBL210884 ZINC000003938690 |
4 | C15 H17 N5 O3 | InChI=1S/C15H17N5O3/c1-22 -7-8-23-14-18-12(16)11-13 (19-14)20(15(21)17-11)9-1 0-5-3-2-4-6-10/h2-6H,7-9H 2,1H3,(H,17,21)(H2,16,18, 19); YYCDGEZXHXHLGW-UHFFFAOYSA-N |
COCCOc1nc(c2c(n1)N(C(=O)N2)Cc3ccccc3)N; COCCOc1nc(N)c2NC(=O)N(Cc3ccccc3)c2n1 |
6-azanyl-2-(2-methoxyethoxy)-9-(phenylmethyl)-7H-purin-8-one |
| 20044 |  EWV CHEMBL1197637 ZINC000006017816 |
0 | C20 H18 N O4 | InChI=1S/C20H18NO4/c1-22- 18-8-13-5-6-21-10-15-12(3 -4-17-20(15)25-11-24-17)7 -16(21)14(13)9-19(18)23-2 /h3-4,7-10H,5-6,11H2,1-2H 3/q+1; FPJQGFLUORYYPE-UHFFFAOYSA-N |
COc1cc2c(cc1OC)-c3cc4ccc5c(c4c[n+]3CC2)O CO5; COc1cc2CC[n+]3cc4c(ccc5OCOc45)cc3c2 cc1OC; c2c5ccc1OCOc1c5c[n+]3CCc4c(c23)cc (c(c4)OC)OC |
Epiberberine; 8,9-dimethoxy-11,12-dihydro-2H-[1,3]dioxolo[4,5-h]isoquinolino[2,1-b]isoquinolin-13-ium |
| 20045 |  EWW CHEMBL2443194 ZINC000096940231 |
3 | C13 H12 Cl N3 O4 S2 | InChI=1S/C13H12ClN3O4S2/c 1-7-4-12(19)17-13(16-7)22 -6-10(18)8-2-3-11(9(14)5- 8)23(15,20)21/h2-5H,6H2,1 H3,(H2,15,20,21)(H,16,17, 19); JGNLEKQOGRGZBT-UHFFFAOYSA-N |
CC1=CC(=O)NC(=N1)SCC(=O)c2ccc(c(Cl)c2)[S ](N)(=O)=O; CC1=CC(=O)NC(=N1)SCC(=O)c2cc c(c(c2)Cl)S(=O)(=O)N; O=C2C=C(N=C(SCC(=O )c1ccc(c(Cl)c1)S(=O)(=O)N)N2)C |
2-chloro-4-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide |
| 20046 |  EWX |
4 | C14 H16 N6 O3 | InChI=1S/C14H16N6O3/c1-22 -5-6-23-13-18-11(15)10-12 (19-13)20(14(21)17-10)8-9 -3-2-4-16-7-9/h2-4,7H,5-6 ,8H2,1H3,(H,17,21)(H2,15, 18,19); XWTNEKDECZWUJX-UHFFFAOYSA-N |
COCCOc1nc(N)c2NC(=O)N(Cc3cccnc3)c2n1; CO CCOc1nc(c2c(n1)N(C(=O)N2)Cc3cccnc3)N |
6-azanyl-2-(2-methoxyethoxy)-9-(pyridin-3-ylmethyl)-7H-purin-8-one |
| 20047 |  EWY CHEMBL2443195 ZINC000096940232 |
1 | C13 H13 N3 O4 S2 | InChI=1S/C13H13N3O4S2/c1- 8-5-12(18)16-13(15-8)21-7 -11(17)9-3-2-4-10(6-9)22( 14,19)20/h2-6H,7H2,1H3,(H 2,14,19,20)(H,15,16,18); NYRNFJQJOXIJHL-UHFFFAOYSA-N |
O=C2C=C(N=C(SCC(=O)c1cccc(c1)S(=O)(=O)N) N2)C; CC1=CC(=O)NC(=N1)SCC(=O)c2cccc(c2) S(=O)(=O)N; CC1=CC(=O)NC(=N1)SCC(=O)c2cc cc(c2)[S](N)(=O)=O |
3-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide |
| 20048 |  EWZ CHEMBL2010993 ZINC000084602488 |
1 | C16 H18 Cl N3 O4 S2 | InChI=1S/C16H18ClN3O4S2/c 1-16(2,3)13-7-14(22)20-15 (19-13)25-8-11(21)9-4-5-1 0(17)12(6-9)26(18,23)24/h 4-7H,8H2,1-3H3,(H2,18,23, 24)(H,19,20,22); RKXYDIJRXKLZIZ-UHFFFAOYSA-N |
CC(C)(C)C1=CC(=O)NC(=N1)SCC(=O)c2ccc(Cl) c(c2)[S](N)(=O)=O; CC(C)(C)C1=CC(=O)NC(= N1)SCC(=O)c2ccc(c(c2)S(=O)(=O)N)Cl; O=C2 C=C(N=C(SCC(=O)c1ccc(Cl)c(c1)S(=O)(=O)N) N2)C(C)(C)C |
5-{[(4-tert-butyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}-2-chlorobenzenesulfonamide |
| 20049 |  EX0 CHEMBL5183721 |
4 | C26 H29 F N8 O | InChI=1S/C26H29FN8O/c1-3- 36-26-31-23(28)22-25(32-2 6)35(24(30-22)18-8-19(27) 11-29-10-18)13-17-6-4-16( 5-7-17)12-34-15-20-9-21(3 4)14-33(20)2/h4-8,10-11,2 0-21H,3,9,12-15H2,1-2H3,( H2,28,31,32)/t20-,21-/m0/ s1; NHZSWKDFGUWVJJ-SFTDATJTSA-N |
CCOc1nc(c2c(n1)n(c(n2)c3cc(cnc3)F)Cc4ccc (cc4)CN5C[C@@H]6C[C@H]5CN6C)N; CCOc1nc(N )c2nc(n(Cc3ccc(CN4C[C@@H]5C[C@H]4CN5C)cc 3)c2n1)c6cncc(F)c6; CCOc1nc(c2c(n1)n(c(n 2)c3cc(cnc3)F)Cc4ccc(cc4)CN5CC6CC5CN6C)N ; CCOc1nc(N)c2nc(n(Cc3ccc(CN4C[CH]5C[CH] 4CN5C)cc3)c2n1)c6cncc(F)c6 |
2-ethoxy-8-(5-fluoranylpyridin-3-yl)-9-[[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine |
| 20050 |  EX1 |
1 | C33 H42 N8 O3 | InChI=1S/C33H42N8O3/c1-22 (2)41-27-9-7-6-8-25(27)32 (43)38(4)28-21-34-33(36-3 0(28)41)35-26-11-10-23(20 -29(26)44-5)31(42)40-14-1 2-24(13-15-40)39-18-16-37 (3)17-19-39/h6-11,20-22,2 4H,12-19H2,1-5H3,(H,34,35 ,36); MARFRTLFUBVKOT-UHFFFAOYSA-N |
CC(C)N1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc( cc4OC)C(=O)N5CCC(CC5)N6CCN(CC6)C)C; C1(C CN(CC1)C(=O)c2ccc(c(OC)c2)Nc5nc3c(N(C(=O )c4c(N3C(C)C)cccc4)C)cn5)N6CCN(CC6)C; CO c1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C(C)C )c3n2)C(=O)N5CCC(CC5)N6CCN(C)CC6 |
2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one |
| 20051 |  EX3 CHEMBL5196933 |
4 | C27 H30 F N7 O | InChI=1S/C27H30FN7O/c1-4- 36-27-30-17(2)24-26(32-27 )35(25(31-24)20-9-21(28)1 2-29-11-20)14-19-7-5-18(6 -8-19)13-34-16-22-10-23(3 4)15-33(22)3/h5-9,11-12,2 2-23H,4,10,13-16H2,1-3H3/ t22-,23-/m0/s1; RIJUCCOLHSAZPO-GOTSBHOMSA-N |
CCOc1nc(c2c(n1)n(c(n2)c3cc(cnc3)F)Cc4ccc (cc4)CN5C[C@@H]6C[C@H]5CN6C)C; CCOc1nc(C )c2nc(n(Cc3ccc(CN4C[CH]5C[CH]4CN5C)cc3)c 2n1)c6cncc(F)c6; CCOc1nc(c2c(n1)n(c(n2)c 3cc(cnc3)F)Cc4ccc(cc4)CN5CC6CC5CN6C)C; C COc1nc(C)c2nc(n(Cc3ccc(CN4C[C@@H]5C[C@H] 4CN5C)cc3)c2n1)c6cncc(F)c6 |
2-ethoxy-8-(5-fluoranylpyridin-3-yl)-6-methyl-9-[[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purine |
| 20052 |  EX4 CHEMBL4128457 |
1 | C29 H33 F4 N7 O | InChI=1S/C29H33F4N7O/c1-1 8-14-24(41)37-26-25(18)28 (35-17-34-26)39-10-6-19(7 -11-39)27-36-23(16-40(27) 13-12-38-8-2-3-9-38)20-4- 5-22(30)21(15-20)29(31,32 )33/h4-5,15-19H,2-3,6-14H 2,1H3,(H,34,35,37,41)/t18 -/m1/s1; XIYKGCYSJCRNDN-GOSISDBHSA-N |
C[CH]1CC(=O)Nc2ncnc(N3CCC(CC3)c4nc(cn4CC N5CCCC5)c6ccc(F)c(c6)C(F)(F)F)c12; c2c(c 1ccc(F)c(c1)C(F)(F)F)nc(n2CCN3CCCC3)C4CC N(CC4)c6ncnc5NC(=O)CC(C)c56; CC1CC(=O)Nc 2c1c(ncn2)N3CCC(CC3)c4nc(cn4CCN5CCCC5)c6 ccc(c(c6)C(F)(F)F)F; C[C@@H]1CC(=O)Nc2nc nc(N3CCC(CC3)c4nc(cn4CCN5CCCC5)c6ccc(F)c (c6)C(F)(F)F)c12; C[C@@H]1CC(=O)Nc2c1c(n cn2)N3CCC(CC3)c4nc(cn4CCN5CCCC5)c6ccc(c( c6)C(F)(F)F)F |
(5R)-4-(4-{4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(pyrrolidin-1-yl)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-5-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one |
| 20053 |  EX5 CHEMBL524485 ZINC000040424181 |
2 | C24 H28 N2 O6 | InChI=1S/C24H28N2O6/c1-5- 23-10-13(21(28)30-4)19-24 (6-7-26(22(23)24)11-18-20 (23)32-18)14-8-17(31-12(2 )27)16(29-3)9-15(14)25-19 /h8-9,18,20,22,25H,5-7,10 -11H2,1-4H3/t18-,20-,22-, 23+,24-/m0/s1; ZWUDUCJVIQMXIN-YOQJOLSQSA-N |
CCC12CC(=C3C4(C1N(CC4)CC5C2O5)c6cc(c(cc6 N3)OC)OC(=O)C)C(=O)OC; CC[C@@]12CC(=C3Nc 4cc(OC)c(OC(C)=O)cc4[C@@]35CCN(C[C@@H]6O [C@H]16)[C@@H]25)C(=O)OC; CC[C@]12CC(=C3 [C@@]4([C@H]1N(CC4)C[C@H]5[C@@H]2O5)c6cc (c(cc6N3)OC)OC(=O)C)C(=O)OC; CC[C]12CC(= C3Nc4cc(OC)c(OC(C)=O)cc4[C]35CCN(C[CH]6O [CH]16)[CH]25)C(=O)OC |
Jerantinine B |
| 20054 |  EX6 CHEMBL5188380 |
2 | C27 H28 Cl2 N2 O4 | InChI=1S/C27H28Cl2N2O4/c2 8-21-11-20(12-22(29)14-21 )25(16-32)35-24-7-4-10-31 (26(24)17-5-2-1-3-6-17)15 -19-9-8-18(27(33)34)13-23 (19)30/h1-3,5-6,8-9,11-14 ,24-26,32H,4,7,10,15-16,3 0H2,(H,33,34)/t24-,25+,26 -/m0/s1; WIHIMICVVOCQNM-NXCFDTQHSA-N |
c1ccc(cc1)C2C(CCCN2Cc3ccc(cc3N)C(=O)O)OC (CO)c4cc(cc(c4)Cl)Cl; Nc1cc(ccc1CN2CCC[C H](O[CH](CO)c3cc(Cl)cc(Cl)c3)[CH]2c4cccc c4)C(O)=O; Nc1cc(ccc1CN2CCC[C@H](O[C@H]( CO)c3cc(Cl)cc(Cl)c3)[C@@H]2c4ccccc4)C(O) =O; c1ccc(cc1)[C@H]2[C@H](CCCN2Cc3ccc(cc 3N)C(=O)O)O[C@H](CO)c4cc(cc(c4)Cl)Cl; Cl c1cc(cc(Cl)c1)C(CO)OC1CCCN(Cc2ccc(cc2N)C (=O)O)C1c1ccccc1 |
3-amino-4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)benzoic acid |
| 20055 |  EX7 CHEMBL4094974 |
2 | C15 H13 Cl N2 O | InChI=1S/C15H13ClN2O/c16- 11-4-1-3-10(9-11)7-8-14-1 7-12-5-2-6-13(19)15(12)18 -14/h1-6,9,19H,7-8H2,(H,1 7,18); OTJBWWCEPHZWEI-UHFFFAOYSA-N |
Oc1cccc2nc(CCc3cccc(Cl)c3)[nH]c12; c2c(c 3nc(CCc1cc(ccc1)Cl)nc3cc2)O; c1cc(cc(c1) Cl)CCc2[nH]c3c(n2)cccc3O |
2-[2-(3-chlorophenyl)ethyl]-1H-benzimidazol-7-ol; 2-(3-chlorophenethyl)-1H-benzo[d]imidazol-4-ol |
| 20056 |  EX8 |
0 | C5 H8 F N O3 | InChI=1S/C5H8FNO3/c6-3-2( 8)1-7-4(3)5(9)10/h2-4,7-8 H,1H2,(H,9,10)/t2-,3-,4-/ m0/s1; YKUGAOZPOJCILK-HZLVTQRSSA-N |
C1C(C(C(N1)C(=O)O)F)O; C1[C@@H]([C@@H]([ C@H](N1)C(=O)O)F)O; O[CH]1CN[CH]([CH]1F) C(O)=O; O[C@H]1CN[C@@H]([C@H]1F)C(O)=O |
(2~{R},3~{R},4~{S})-3-fluoranyl-4-oxidanyl-pyrrolidine-2-carbaldehyde |
| 20057 |  EX9 |
4 | C27 H33 F N6 O2 S | InChI=1S/C27H33FN6O2S/c1- 33(2)16-3-17-37(35,36)32- 21-8-10-22(11-9-21)34-18- 31-25(19-4-6-20(28)7-5-19 )26(34)23-12-14-29-27-24( 23)13-15-30-27/h4-7,12-15 ,18,21-22,32H,3,8-11,16-1 7H2,1-2H3,(H,29,30)/t21-, 22+; MGIRTYSYARWCQY-SZPZYZBQSA-N |
CN(C)CCC[S](=O)(=O)N[C@H]1CC[C@H](CC1)n2 cnc(c3ccc(F)cc3)c2c4ccnc5[nH]ccc45; CN(C )CCCS(=O)(=O)NC1CCC(CC1)n2cnc(c2c3ccnc4c 3cc[nH]4)c5ccc(cc5)F; CN(C)CCC[S](=O)(=O )N[CH]1CC[CH](CC1)n2cnc(c3ccc(F)cc3)c2c4 ccnc5[nH]ccc45 |
3-(dimethylamino)-~{N}-[4-[4-(4-fluorophenyl)-5-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]cyclohexyl]propane-1-sulfonamide |
| 20058 |  EXA |
0 | C17 H27 N4 O9 P | InChI=1S/C17H27N4O9P/c1-9 -14(22)13(11(7-20-9)8-30- 31(27,28)29)15(21-10(2)16 (23)24)19-6-4-3-5-12(18)1 7(25)26/h7,12,15,19,22H,3 -6,8,18H2,1-2H3,(H,23,24) (H,25,26)(H2,27,28,29)/b2 1-10+/t12-,15+/m0/s1; AIKQXQJRQAGCPQ-GRNKCENMSA-N |
Cc1ncc(CO[P](O)(O)=O)c([CH](NCCCC[CH](N) C(O)=O)N=C(C)C(O)=O)c1O; Cc1c(c(c(cn1)CO P(=O)(O)O)C(NCCCCC(C(=O)O)N)N=C(C)C(=O)O )O; Oc1c(C(\N=C(/C)C(=O)O)NCCCCC(N)C(=O) O)c(cnc1C)COP(=O)(O)O; Cc1ncc(CO[P](O)(O )=O)c([C@H](NCCCC[C@H](N)C(O)=O)N=C(C)C( O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)[C@H] (NCCCC[C@@H](C(=O)O)N)/N=C(\C)/C(=O)O)O |
N~6~-[(R)-[(E)-(1-carboxyethylidene)amino]{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl]-L-lysine |
| 20059 |  EXB CHEMBL3133889 ZINC000000194295 |
1 | C10 H10 N2 O2 | InChI=1S/C10H10N2O2/c13-1 0(14)5-6-12-7-11-8-3-1-2- 4-9(8)12/h1-4,7H,5-6H2,(H ,13,14); XKGRXBQGCQJOHQ-UHFFFAOYSA-N |
OC(=O)CCn1cnc2ccccc12; O=C(O)CCn1c2ccccc 2nc1; c1ccc2c(c1)ncn2CCC(=O)O |
3-(1H-benzimidazol-1-yl)propanoic acid |
| 20060 |  EXC |
0 | C21 H26 N4 O9 P | InChI=1S/C21H27N4O9P/c1-2 0(2)10-5-12-14(6-11(10)21 (3,4)25(20)28)33-15-8-24( 19(27)23-18(15)22-12)17-7 -13(26)16(34-17)9-32-35(2 9,30)31/h5-6,8,13,16-17,2 6,28H,7,9H2,1-4H3,(H,22,2 3,27)(H2,29,30,31)/t13-,1 6+,17+/m0/s1; LNDMWSVZTMCXNG-IAOVAPTHSA-N |
CC1(c2cc3c(cc2C(N1[O])(C)C)OC4=CN(C(=O)N =C4N3)[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O )O)C; CC1(C)N([O])C(C)(C)c2cc3OC4=CN([C@ H]5C[C@H](O)[C@@H](CO[P](O)(O)=O)O5)C(=O )N=C4Nc3cc12; CC1(C)N([O])C(C)(C)c2cc3OC 4=CN([CH]5C[CH](O)[CH](CO[P](O)(O)=O)O5) C(=O)N=C4Nc3cc12; O=P(O)(O)OCC5OC(N4C(=O )N=C2C(Oc1cc3c(cc1N2)C(N(O)C3(C)C)(C)C)= C4)CC5O; CC1(c2cc3c(cc2C(N1[O])(C)C)OC4= CN(C(=O)N=C4N3)C5CC(C(O5)COP(=O)(O)O)O)C |
3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-8-hydroxy-7,7,9,9-tetramethyl-7,8,9,11-tetrahydropyrimido[4',5' :5,6][1,4]oxazino[2,3-f]isoindol-2(3H)-one radical; nitroxide spin-labeled nucleotide C-spin |
| 20061 |  EXD CHEMBL4078742 ZINC000076214064 |
2 | C8 H5 F3 N2 O | InChI=1S/C8H5F3N2O/c9-8(1 0,11)7-12-4-2-1-3-5(14)6( 4)13-7/h1-3,14H,(H,12,13); LHFTYTVRWFFRAR-UHFFFAOYSA-N |
Oc1cccc2nc([nH]c12)C(F)(F)F; c1c(c2nc(C( F)(F)F)nc2cc1)O; c1cc2c(c(c1)O)[nH]c(n2) C(F)(F)F |
2-(trifluoromethyl)-1H-benzimidazol-7-ol |
| 20062 |  EXE |
4 | C24 H31 F N4 O4 S | InChI=1S/C24H31FN4O4S/c1- 13-20(34-12-27-13)16-8-6- 15(7-9-16)10-26-22(32)19- 18(25)17(31)11-29(19)23(3 3)21(24(3,4)5)28-14(2)30/ h6-9,12,17-19,21,31H,10-1 1H2,1-5H3,(H,26,32)(H,28, 30)/t17-,18+,19-,21+/m0/s 1; MNNVXLLCYGGFOQ-YOUFYPILSA-N |
CC(=O)N[C@H](C(=O)N1C[C@H](O)[C@@H](F)[C @H]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C; Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3[C@@H] ([C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C)O) F; Cc1c(scn1)c2ccc(cc2)CNC(=O)C3C(C(CN3C (=O)C(C(C)(C)C)NC(=O)C)O)F; CC(=O)N[CH]( C(=O)N1C[CH](O)[CH](F)[CH]1C(=O)NCc2ccc( cc2)c3scnc3C)C(C)(C)C |
(2~{R},3~{S},4~{S})-1-[(2~{S})-2-acetamido-3,3-dimethyl-butanoyl]-3-fluoranyl-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| 20063 |  EXF CHEMBL4634922 |
4 | C20 H25 F2 N7 O2 | InChI=1S/C20H25F2N7O2/c1- 11(2)26-14-7-16(27-18-13( 21)10-29-17(28-18)5-6-25- 29)23-8-12(14)19(30)24-9- 15(22)20(3,4)31/h5-8,10-1 1,15,31H,9H2,1-4H3,(H,24, 30)(H2,23,26,27,28)/t15-/ m1/s1; SNCZIVUNTWOQAF-OAHLLOKOSA-N |
CC(C)Nc1cc(Nc2nc3ccnn3cc2F)ncc1C(=O)NC[C @@H](F)C(C)(C)O; CC(C)Nc1cc(ncc1C(=O)NC[ C@H](C(C)(C)O)F)Nc2c(cn3c(n2)ccn3)F; CC( C)Nc1cc(ncc1C(=O)NCC(C(C)(C)O)F)Nc2c(cn3 c(n2)ccn3)F; CC(C)Nc1cc(Nc2nc3ccnn3cc2F) ncc1C(=O)NC[CH](F)C(C)(C)O |
N-[(2R)-2-fluoranyl-3-methyl-3-oxidanyl-butyl]-6-[(6-fluoranylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide |
| 20064 |  EXG CHEMBL4096768 ZINC000038435336 |
2 | C13 H11 N3 | InChI=1S/C13H11N3/c1-2-5- 11(6-3-1)9-16-10-15-13-12 (16)7-4-8-14-13/h1-8,10H, 9H2; AHFFRONGQSRICB-UHFFFAOYSA-N |
c1(ccccc1)Cn3c2cccnc2nc3; c1ccc(cc1)Cn2c nc3c2cccn3; C(n1cnc2ncccc12)c3ccccc3 |
1-benzyl-1H-imidazo[4,5-b]pyridine |
| 20065 |  EXH |
4 | C24 H31 F N4 O4 S | InChI=1S/C24H31FN4O4S/c1- 13-20(34-12-27-13)16-8-6- 15(7-9-16)10-26-22(32)19- 18(25)17(31)11-29(19)23(3 3)21(24(3,4)5)28-14(2)30/ h6-9,12,17-19,21,31H,10-1 1H2,1-5H3,(H,26,32)(H,28, 30)/t17-,18-,19-,21+/m0/s 1; MNNVXLLCYGGFOQ-VNYTWHDVSA-N |
Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3[C@H]( [C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C)O)F ; CC(=O)N[C@H](C(=O)N1C[C@H](O)[C@H](F)[ C@H]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C; Cc1c(scn1)c2ccc(cc2)CNC(=O)C3C(C(CN3C(= O)C(C(C)(C)C)NC(=O)C)O)F; CC(=O)N[CH](C( =O)N1C[CH](O)[CH](F)[CH]1C(=O)NCc2ccc(cc 2)c3scnc3C)C(C)(C)C |
(2~{R},3~{R},4~{S})-1-[(2~{S})-2-acetamido-3,3-dimethyl-butanoyl]-3-fluoranyl-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| 20066 |  EXI CHEMBL3586661 ZINC000261076577 |
9 | C17 H25 N5 | InChI=1S/C17H25N5/c1-13-8 -15(21-17(18)9-13)5-4-14- 10-16(12-20-11-14)22(3)7- 6-19-2/h8-12,19H,4-7H2,1- 3H3,(H2,18,21); BAILAIZRWKFZJT-UHFFFAOYSA-N |
Cc1cc(nc(c1)N)CCc2cc(cnc2)N(C)CCNC; CNCC N(C)c1cncc(CCc2cc(C)cc(N)n2)c1 |
N1-(5-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)pyridin-3-yl)-N1,N2-dimethylethane-1,2-diamine |
| 20067 |  EXJ |
4 | C15 H13 Cl N6 O | InChI=1S/C15H13ClN6O/c1-9 -7-13(23)22-15(18-9)20-14 (21-22)19-12(5-6-17)10-3- 2-4-11(16)8-10/h2-4,8,12H ,5,7H2,1H3,(H,19,21)/t12- /m1/s1; NHMPMHHRMRFBHQ-GFCCVEGCSA-N |
CC1=Nc2nc(nn2C(=O)C1)NC(CC#N)c3cccc(c3)C l; CC1=Nc2nc(N[CH](CC#N)c3cccc(Cl)c3)nn2 C(=O)C1; CC1=Nc2nc(N[C@H](CC#N)c3cccc(Cl )c3)nn2C(=O)C1; C1(C)=Nc3n(C(C1)=O)nc(NC (CC#N)c2cc(Cl)ccc2)n3; CC1=Nc2nc(nn2C(=O )C1)N[C@H](CC#N)c3cccc(c3)Cl |
(3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile |
| 20068 |  EXL CHEMBL504816 ZINC000000039101 |
1 | C12 H14 N2 O2 | InChI=1S/C12H14N2O2/c1-14 -7-8(6-10(13)12(15)16)9-4 -2-3-5-11(9)14/h2-5,7,10H ,6,13H2,1H3,(H,15,16)/t10 -/m0/s1; ZADWXFSZEAPBJS-JTQLQIEISA-N |
Cn1cc(C[C@H](N)C(O)=O)c2ccccc12; Cn1cc(C [CH](N)C(O)=O)c2ccccc12; Cn1cc(c2c1cccc2 )CC(C(=O)O)N; Cn1cc(c2c1cccc2)C[C@@H](C( =O)O)N |
1-Methyl-L-tryptophan; (2S)-2-azanyl-3-(1-methylindol-3-yl)propanoic acid |
| 20069 |  EXM CHEMBL1200374 DB00990 ZINC000003973334 |
1 | C20 H24 O2 | InChI=1S/C20H24O2/c1-12-1 0-14-15-4-5-18(22)20(15,3 )9-7-16(14)19(2)8-6-13(21 )11-17(12)19/h6,8,11,14-1 6H,1,4-5,7,9-10H2,2-3H3/t 14-,15-,16-,19+,20-/m0/s1; BFYIZQONLCFLEV-DAELLWKTSA-N |
CC12CCC3C(C1CCC2=O)CC(=C)C4=CC(=O)C=CC34 C; O=C2C=C1\C(=C)CC3C(C1(C=C2)C)CCC4(C(= O)CCC34)C; C[C@]12CC[C@H]3[C@H]([C@@H]1C CC2=O)CC(=C)C4=CC(=O)C=C[C@]34C; C[C]12C C[CH]3[CH](CC(=C)C4=CC(=O)C=C[C]34C)[CH] 1CCC2=O; C[C@]12CC[C@H]3[C@@H](CC(=C)C4= CC(=O)C=C[C@]34C)[C@@H]1CCC2=O |
(8alpha,10alpha,13alpha)-6-methylideneandrosta-1,4-diene-3,17-dione; Exemestane; aromasin |
| 20070 |  EXN |
2 | C20 H21 N2 O | InChI=1S/C20H20N2O/c1-3-2 2-18-9-6-14(13-21-2)11-17 (18)16-8-7-15(12-19(16)22 )20-5-4-10-23-20/h4-12,21 H,3,13H2,1-2H3/p+1; UTFNBBWDJPFLJT-UHFFFAOYSA-O |
CCn1c2ccc(cc2c3c1cc(cc3)c4ccco4)C[NH2+]C ; CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4occ c4 |
[9-ethyl-7-(furan-2-yl)carbazol-3-yl]methyl-methyl-azanium |
| 20071 |  EXO |
1 | C7 H12 O4 | InChI=1S/C7H12O4/c1-3-2-4 (8)6(10)7(11)5(3)9/h4-11H ,1-2H2/t4-,5-,6+,7+/m1/s1; DRZDCPGIBPDBFY-JWXFUTCRSA-N |
C=C1C[C@H]([C@@H]([C@H]([C@@H]1O)O)O)O; O[C@@H]1CC(=C)[C@@H](O)[C@H](O)[C@H]1O; OC1CC(=C)/C(O)C(O)C1O; O[CH]1CC(=C)[CH]( O)[CH](O)[CH]1O; C=C1CC(C(C(C1O)O)O)O |
(1R,2S,3S,4R)-5-METHYLENECYCLOHEXANE-1,2,3,4-TETRAOL |
| 20072 |  EXP |
1 | C13 H12 Br N5 O | InChI=1S/C13H12BrN5O/c1-8 -5-11(20)19-13(16-8)17-12 (18-19)15-7-9-3-2-4-10(14 )6-9/h2-4,6H,5,7H2,1H3,(H ,15,18); NONMKRIVUVFGSW-UHFFFAOYSA-N |
c12nc(nn1C(CC(C)=N2)=O)NCc3cc(ccc3)Br; C C1=Nc2nc(nn2C(=O)C1)NCc3cccc(c3)Br; CC1= Nc2nc(NCc3cccc(Br)c3)nn2C(=O)C1 |
2-{[(3-bromophenyl)methyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one |
| 20073 |  EXQ |
4 | C21 H23 N2 S | InChI=1S/C21H22N2S/c1-4-2 3-19-8-5-15(12-22-3)10-18 (19)17-7-6-16(11-20(17)23 )21-9-14(2)13-24-21/h5-11 ,13,22H,4,12H2,1-3H3/p+1; JGJSOWKZKLYSTB-UHFFFAOYSA-O |
CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4scc(C )c4; CCn1c2ccc(cc2c3c1cc(cc3)c4cc(cs4)C) C[NH2+]C |
[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl-methyl-azanium |
| 20074 |  EXR ZINC000000403160 |
1 | C11 H11 N O2 S | InChI=1S/C11H11NO2S/c12-9 (11(13)14)5-7-6-15-10-4-2 -1-3-8(7)10/h1-4,6,9H,5,1 2H2,(H,13,14)/t9-/m1/s1; GAUUPDQWKHTCAX-SECBINFHSA-N |
c1ccc2c(c1)c(cs2)CC(C(=O)O)N; c1ccc2c(c1 )c(cs2)C[C@H](C(=O)O)N; N[CH](Cc1csc2ccc cc12)C(O)=O; N[C@H](Cc1csc2ccccc12)C(O)= O |
(2R)-2-azanyl-3-(1-benzothiophen-3-yl)propanoic acid; 3-(3-Benzothienyl)-D-alanine |
| 20075 |  EXS CHEMBL4077924 |
2 | C15 H21 N3 O4 | InChI=1S/C15H21N3O4/c1-15 (2,8-19)13(21)14(22)16-7- 6-11-17-9-4-3-5-10(20)12( 9)18-11/h3-5,13,19-21H,6- 8H2,1-2H3,(H,16,22)(H,17, 18)/t13-/m0/s1; SKIDJNQZVCDYIE-ZDUSSCGKSA-N |
CC(C)(CO)[CH](O)C(=O)NCCc1[nH]c2c(O)cccc 2n1; CC(C)(CO)C(C(=O)NCCc1[nH]c2c(n1)ccc c2O)O; CC(C)(CO)[C@H](C(=O)NCCc1[nH]c2c( n1)cccc2O)O; CC(C)(CO)[C@@H](O)C(=O)NCCc 1[nH]c2c(O)cccc2n1; c2(nc1c(cccc1O)n2)CC NC(=O)C(C(C)(C)CO)O |
(2R)-2,4-dihydroxy-N-[2-(7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide |
| 20076 |  EXT ZINC000058638428 |
10 | C10 H16 N2 O9 P2 | InChI=1S/C10H16N2O9P2/c1- 7-10(13)9(5-11-2-3-20-22( 14,15)16)8(4-12-7)6-21-23 (17,18)19/h4-5,13H,2-3,6H 2,1H3,(H2,14,15,16)(H2,17 ,18,19)/b11-5+; AKRAFIXJWODRLT-VZUCSPMQSA-N |
Cc1ncc(CO[P](O)(O)=O)c(C=NCCO[P](O)(O)=O )c1O; O=P(O)(O)OCc1cnc(c(O)c1/C=N/CCOP(= O)(O)O)C; Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/ CCOP(=O)(O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O )C=NCCOP(=O)(O)O)O |
{5-hydroxy-6-methyl-4-[(E)-{[2-(phosphonooxy)ethyl]imino}methyl]pyridin-3-yl}methyl dihydrogen phosphate |
| 20077 |  EXU CHEMBL1767 ZINC000100034211 |
8 | C8 H10 N4 O3 | InChI=1S/C8H10N4O3/c1-10- 4-5(9-7(10)14)11(2)8(15)1 2(3)6(4)13/h1-3H3,(H,9,14 ); BYXCFUMGEBZDDI-UHFFFAOYSA-N |
CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C; CN1C(=O )N(C)C2=C(N(C)C(=O)N2)C1=O |
1,3,7-trimethyl-9H-purine-2,6,8-trione |
| 20078 |  EXV CHEMBL4102188 |
1 | C19 H18 N2 O3 | InChI=1S/C19H18N2O3/c22-1 6-9-3-8-15-17(16)21-18(20 -15)14-7-2-6-13(14)11-4-1 -5-12(10-11)19(23)24/h1,3 -5,8-10,13-14,22H,2,6-7H2 ,(H,20,21)(H,23,24)/t13-, 14+/m1/s1; HDENXLNFCHSDIF-KGLIPLIRSA-N |
c1cc(cc(c1)C(=O)O)[C@H]2CCC[C@@H]2c3[nH] c4c(n3)cccc4O; OC(=O)c1cccc(c1)[CH]2CCC[ CH]2c3[nH]c4c(O)cccc4n3; c1(cccc(c1)C2C( CCC2)c3nc4c(n3)cccc4O)C(=O)O; c1cc(cc(c1 )C(=O)O)C2CCCC2c3[nH]c4c(n3)cccc4O; OC(= O)c1cccc(c1)[C@H]2CCC[C@@H]2c3[nH]c4c(O) cccc4n3 |
3-[(1S,2S)-2-(7-hydroxy-1H-benzimidazol-2-yl)cyclopentyl]benzoic acid |
| 20079 |  EXW |
2 | C20 H31 F | InChI=1S/C20H31F/c1-14(2) 17-11-12-20(5)13-19(21)16 (4)8-6-7-15(3)9-10-18(17) 20/h7,17-18H,1,6,8-13H2,2 -5H3/b15-7?,19-16-/t17-,1 8+,20+/m0/s1; WCSSNSDHTDBDFK-PWWCRXLASA-N |
CC(=C)[CH]1CC[C]2(C)CC(=C(C)CCC=C(C)CC[C H]12)F; CC(=C)[C@@H]1CC[C@]2(C)C\C(=C(/C )CC\C=C(C)/CC[C@H]12)F; CC1=CCCC(=C(CC2( CCC(C2CC1)C(=C)C)C)F)C; CC1=CCCC(=C(C[C@ ]2(CC[C@H]([C@H]2CC1)C(=C)C)C)F)C |
2-fluoro-3,7,18-dolabellatriene |
| 20080 |  EXX ZINC000098208849 |
1 | C12 H10 Br4 N2 O3 | InChI=1S/C12H10Br4N2O3/c1 3-7-8(14)10(16)12-11(9(7) 15)17-3-18(12)6-1-4(20)5( 2-19)21-6/h3-6,19-20H,1-2 H2/t4-,5+,6+/m0/s1; VQNVMWNZONLRRO-KVQBGUIXSA-N |
c1nc2c(n1C3CC(C(O3)CO)O)c(c(c(c2Br)Br)Br )Br; c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO) O)c(c(c(c2Br)Br)Br)Br; Brc3c1c(ncn1C2OC( C(O)C2)CO)c(Br)c(Br)c3Br; OC[CH]1O[CH](C [CH]1O)n2cnc3c(Br)c(Br)c(Br)c(Br)c23; OC [C@H]1O[C@H](C[C@@H]1O)n2cnc3c(Br)c(Br)c (Br)c(Br)c23 |
4,5,6,7-tetrabromo-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-1H-benzimidazole; Tetrabromo-Deoxyribofuranosyl-Benzimidazole |
| 20081 |  EXY ZINC000024982732 |
2 | C8 H15 N O3 | InChI=1S/C8H15NO3/c9-7(8( 10)11)4-2-1-3-6-5-12-6/h6 -7H,1-5,9H2,(H,10,11)/t6- ,7+/m1/s1; VESDHWISIJZIDY-RQJHMYQMSA-N |
N[CH](CCCC[CH]1CO1)C(O)=O; N[C@@H](CCCC[ C@@H]1CO1)C(O)=O; O=C(O)C(N)CCCCC1OC1; C 1C(O1)CCCCC(C(=O)O)N; C1[C@H](O1)CCCC[C@ @H](C(=O)O)N |
6-[(2R)-oxiran-2-yl]-L-norleucine; (2S)-2-amino-7,8-epoxy octanoic acid |
| 20082 |  EXZ CHEMBL5181639 |
2 | C28 H29 Cl2 N O4 | InChI=1S/C28H29Cl2NO4/c1- 18-12-20(28(33)34)9-10-21 (18)16-31-11-5-8-25(27(31 )19-6-3-2-4-7-19)35-26(17 -32)22-13-23(29)15-24(30) 14-22/h2-4,6-7,9-10,12-15 ,25-27,32H,5,8,11,16-17H2 ,1H3,(H,33,34)/t25-,26+,2 7-/m0/s1; LDDUQMRGLDFGEB-VJGNERBWSA-N |
Cc1cc(ccc1CN2CCC[C@@H]([C@@H]2c3ccccc3)O [C@H](CO)c4cc(cc(c4)Cl)Cl)C(=O)O; Cc1cc( ccc1CN2CCC[CH](O[CH](CO)c3cc(Cl)cc(Cl)c3 )[CH]2c4ccccc4)C(O)=O; Cc1cc(ccc1CN2CCC[ C@H](O[C@H](CO)c3cc(Cl)cc(Cl)c3)[C@@H]2c 4ccccc4)C(O)=O; Cc1cc(ccc1CN2CCCC(C2c3cc ccc3)OC(CO)c4cc(cc(c4)Cl)Cl)C(=O)O; Clc1 cc(cc(Cl)c1)C(CO)OC1CCCN(Cc2ccc(cc2C)C(= O)O)C1c1ccccc1 |
4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)-3-methylbenzoic acid |
| 20083 |  EY0 ZINC000141949902 |
1 | C21 H24 F3 N5 O5 S | InChI=1S/C21H24F3N5O5S/c1 -9(2)29-18-14(16(30)27(5) 19(29)32)13(17(31)28-7-20 (4,33)8-34-28)12(35-18)6- 11-10(3)25-26-15(11)21(22 ,23)24/h9,33H,6-8H2,1-5H3 ,(H,25,26)/t20-/m1/s1; PRNXOFBDXNTIFG-HXUWFJFHSA-N |
Cc1c(c(n[nH]1)C(F)(F)F)Cc2c(c3c(s2)N(C(= O)N(C3=O)C)C(C)C)C(=O)N4CC(CO4)(C)O; CC( C)N1C(=O)N(C)C(=O)c2c1sc(Cc3c(C)[nH]nc3C (F)(F)F)c2C(=O)N4C[C](C)(O)CO4; Cc1c(c(n [nH]1)C(F)(F)F)Cc2c(c3c(s2)N(C(=O)N(C3=O )C)C(C)C)C(=O)N4C[C@@](CO4)(C)O; CC(C)N1 C(=O)N(C)C(=O)c2c1sc(Cc3c(C)[nH]nc3C(F)( F)F)c2C(=O)N4C[C@@](C)(O)CO4 |
3-methyl-5-[[(4~{R})-4-methyl-4-oxidanyl-1,2-oxazolidin-2-yl]carbonyl]-6-[[5-methyl-3-(trifluoromethyl)-1~{H}-pyrazol-4-yl]methyl]-1-propan-2-yl-thieno[2,3-d]pyrimidine-2,4-dione |
| 20084 |  EY1 |
2 | C20 H24 N4 O S | InChI=1S/C20H24N4OS/c25-1 8(11-26-19-21-12-22-24-19 )23-17-3-1-16(2-4-17)20-8 -13-5-14(9-20)7-15(6-13)1 0-20/h1-4,12-15H,5-11H2,( H,23,25)(H,21,22,24)/t13- ,14+,15-,20-; UUKXOVBCMOZQNC-PVGDPBLGSA-N |
O=C(CSc1[nH]cnn1)Nc2ccc(cc2)C34CC5CC(CC( C5)C3)C4; c1cc(ccc1C24CC3CC(CC(C2)C3)C4) NC(=O)CSc5nncn5; c1cc(ccc1C23CC4CC(C2)CC (C4)C3)NC(=O)CSc5[nH]cnn5 |
2-[(4H-1,2,4-triazol-3-yl)sulfanyl]-N-{4-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]phenyl}acetamide |
| 20085 |  EY2 |
2 | C16 H18 Br N2 | InChI=1S/C16H17BrN2/c1-3- 19-15-7-4-11(10-18-2)8-14 (15)13-6-5-12(17)9-16(13) 19/h4-9,18H,3,10H2,1-2H3/ p+1; DQOAWXHGKIOTNR-UHFFFAOYSA-O |
CCn1c2ccc(cc2c3c1cc(cc3)Br)C[NH2+]C; CCn 1c2ccc(C[NH2+]C)cc2c3ccc(Br)cc13 |
(7-bromanyl-9-ethyl-carbazol-3-yl)methyl-methyl-azanium |
| 20086 |  EY3 ZINC000039089918 |
1 | C11 H13 N O | InChI=1S/C11H13NO/c1-8(2) 13-10-3-4-11-9(7-10)5-6-1 2-11/h3-8,12H,1-2H3; VKHXUUUFVWIWHH-UHFFFAOYSA-N |
CC(C)Oc1ccc2[nH]ccc2c1; CC(C)Oc1ccc2c(c1 )cc[nH]2 |
5-propan-2-yloxy-1H-indole |
| 20087 |  EY4 CHEMBL190279 DB11371 ZINC000004081122 |
17 | C21 H32 O3 | InChI=1S/C21H32O3/c1-12(2 2)16-6-7-17-15-5-4-13-10- 14(23)8-9-20(13,2)19(15)1 8(24)11-21(16,17)3/h13-17 ,19,23H,4-11H2,1-3H3/t13- ,14+,15-,16+,17-,19+,20-, 21+/m0/s1; DUHUCHOQIDJXAT-OLVMNOGESA-N |
CC(=O)C1CCC2C1(CC(=O)C3C2CCC4C3(CCC(C4)O )C)C; C32(C4C(CC1(C(CCC1C4CCC2CC(CC3)O)C (=O)C)C)=O)C; CC(=O)[C@H]1CC[C@H]2[C@@H] 3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C [C@]12C; CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC( =O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C 4)O)C)C; CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4C [CH](O)CC[C]4(C)[CH]3C(=O)C[C]12C |
(3a,5a)-3-Hydroxypregnane-11,20-dione; alphaxalone |
| 20088 |  EY5 ZINC000087493168 |
1 | C36 H65 N O12 | InChI=1S/C36H65NO12/c1-13 -25-19(4)28(39)20(5)27(38 )17(2)15-36(10,44)32(49-3 4-29(40)24(37(11)12)14-18 (3)45-34)21(6)30(22(7)33( 42)47-25)48-26-16-35(9,43 )31(41)23(8)46-26/h17-26, 28-32,34,39-41,43-44H,13- 16H2,1-12H3/t17-,18-,19+, 20+,21+,22-,23+,24+,25-,2 6+,28+,29-,30+,31+,32-,34 +,35-,36-/m1/s1; CLQUUOKNEOQBSW-KEGKUKQHSA-N |
O=C3OC(CC)C(C)C(O)C(C(=O)C(C)CC(O)(C)C(O C1OC(C)CC(N(C)C)C1O)C(C(OC2OC(C(O)C(O)(C 2)C)C)C3C)C)C; CCC1C(C(C(C(=O)C(CC(C(C(C (C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)O)C)OC3 C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)C; CC[CH] 1OC(=O)[CH](C)[CH](O[CH]2C[C](C)(O)[CH]( O)[CH](C)O2)[CH](C)[CH](O[CH]3O[CH](C)C[ CH]([CH]3O)N(C)C)[C](C)(O)C[CH](C)C(=O)[ CH](C)[CH](O)[CH]1C; CC[C@H]1OC(=O)[C@H] (C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C @H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C )C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H] (C)C(=O)[C@H](C)[C@@H](O)[C@H]1C; CC[C@@ H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@ ]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[ C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)O)C)O [C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)( C)O)C)C)O)C |
Erythromycin D |
| 20089 |  EY6 ZINC000075772208 |
1 | C10 H10 F N O | InChI=1S/C10H10FNO/c11-4- 6-13-9-1-2-10-8(7-9)3-5-1 2-10/h1-3,5,7,12H,4,6H2; VRTAUTLAOMSHHQ-UHFFFAOYSA-N |
c1cc2c(cc[nH]2)cc1OCCF; FCCOc1ccc2[nH]cc c2c1 |
5-(2-fluoranylethoxy)-1H-indole |
| 20090 |  EY7 CHEMBL1416133 ZINC000001443899 |
4 | C12 H12 N2 O3 | InChI=1S/C12H12N2O3/c1-17 -12-10(6-7-11(15)16)13-8- 4-2-3-5-9(8)14-12/h2-5H,6 -7H2,1H3,(H,15,16); CTIQZKAWWUSNIN-UHFFFAOYSA-N |
COc1nc2ccccc2nc1CCC(O)=O; COc1c(nc2ccccc 2n1)CCC(=O)O; OC(=O)CCc2c(nc1c(cccc1)n2) OC |
3-(3-methoxyquinoxalin-2-yl)propanoic acid |
| 20091 |  EY8 CHEMBL4532472 |
1 | C18 H16 F N3 O6 S | InChI=1S/C18H16FN3O6S/c19 -11-2-3-14-16(6-11)27-7-1 2(9-29(20,25)26)22(14)18( 24)10-1-4-15-13(5-10)21-1 7(23)8-28-15/h1-6,12H,7-9 H2,(H,21,23)(H2,20,25,26) /t12-/m1/s1; FDWPXNLUFQNWMH-GFCCVEGCSA-N |
c1cc2c(cc1C(=O)N3c4ccc(cc4OCC3CS(=O)(=O) N)F)NC(=O)CO2; N[S](=O)(=O)C[CH]1COc2cc( F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3; N[S](=O )(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c3ccc4OC C(=O)Nc4c3; c1cc2c(cc1C(=O)N3c4ccc(cc4OC [C@@H]3CS(=O)(=O)N)F)NC(=O)CO2 |
[(3~{R})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide |
| 20092 |  EY9 ZINC000038584157 |
2 | C11 H13 N O2 | InChI=1S/C11H13NO2/c1-13- 6-7-14-10-2-3-11-9(8-10)4 -5-12-11/h2-5,8,12H,6-7H2 ,1H3; FPLAYGBHGUOPLD-UHFFFAOYSA-N |
COCCOc1ccc2c(c1)cc[nH]2; COCCOc1ccc2[nH] ccc2c1 |
5-(2-methoxyethoxy)-1H-indole |
| 20093 |  EYA CHEMBL4204982 ZINC000004218402 |
1 | C12 H12 N2 O3 | InChI=1S/C12H12N2O3/c1-14 -10(6-7-11(15)16)13-9-5-3 -2-4-8(9)12(14)17/h2-5H,6 -7H2,1H3,(H,15,16); UXGWMRNLTMHSST-UHFFFAOYSA-N |
CN1C(=Nc2ccccc2C1=O)CCC(O)=O; C=1(N(C)C( =O)c2c(N=1)cccc2)CCC(O)=O; CN1C(=Nc2cccc c2C1=O)CCC(=O)O |
3-(3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid |
| 20094 |  EYB |
2 | C19 H20 N3 O | InChI=1S/C19H19N3O/c1-3-2 2-18-7-4-13(10-20-2)8-17( 18)16-6-5-14(9-19(16)22)1 5-11-21-23-12-15/h4-9,11- 12,20H,3,10H2,1-2H3/p+1; VHUKHTBOFRYGOK-UHFFFAOYSA-O |
CCn1c2ccc(cc2c3c1cc(cc3)c4cnoc4)C[NH2+]C ; CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4con c4 |
[9-ethyl-7-(1,2-oxazol-4-yl)carbazol-3-yl]methyl-methyl-azanium |
| 20095 |  EYC ZINC000584905541 |
3 | C18 H14 Cl2 N2 O8 S2 | InChI=1S/C18H14Cl2N2O8S2/ c19-9-17(23)21-13-5-3-11( 15(7-13)31(25,26)27)1-2-1 2-4-6-14(22-18(24)10-20)8 -16(12)32(28,29)30/h3-8H, 9-10H2,(H,21,23)(H,22,24) (H,25,26,27)(H,28,29,30); KKVZAHKPXRPKDH-UHFFFAOYSA-N |
c1cc(c(cc1NC(=O)CCl)S(=O)(=O)O)C#Cc2ccc( cc2S(=O)(=O)O)NC(=O)CCl; O=C(CCl)Nc2ccc( C#Cc1c(cc(cc1)NC(=O)CCl)S(=O)(=O)O)c(c2) S(O)(=O)=O; O[S](=O)(=O)c1cc(NC(=O)CCl)c cc1C#Cc2ccc(NC(=O)CCl)cc2[S](O)(=O)=O |
2,2'-ethyne-1,2-diylbis{5-[(chloroacetyl)amino]benzenesulfonic acid} |
| 20096 |  EYE |
2 | C21 H23 N2 S | InChI=1S/C21H22N2S/c1-4-2 3-19-9-6-15(13-22-3)11-18 (19)17-8-7-16(12-20(17)23 )21-10-5-14(2)24-21/h5-12 ,22H,4,13H2,1-3H3/p+1; AYQRLKNUUZAQQN-UHFFFAOYSA-O |
CCn1c2ccc(cc2c3c1cc(cc3)c4ccc(s4)C)C[NH2 +]C; CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4 sc(C)cc4 |
[9-ethyl-7-(5-methylthiophen-2-yl)carbazol-3-yl]methyl-methyl-azanium |
| 20097 |  EYF |
1 | C16 H15 N3 O3 | InChI=1S/C16H15N3O3/c1-22 -14-4-2-3-11(7-14)10-19-6 -5-12-8-13(16(20)18-21)9- 17-15(12)19/h2-9,21H,10H2 ,1H3,(H,18,20); CUMWZHBISABRRE-UHFFFAOYSA-N |
COc1cccc(c1)Cn2ccc3c2ncc(c3)C(=O)NO; COc 1cccc(Cn2ccc3cc(cnc23)C(=O)NO)c1 |
1-[(3-methoxyphenyl)methyl]-~{N}-oxidanyl-pyrrolo[2,3-b]pyridine-5-carboxamide |
| 20098 |  EYG ZINC000103540875 |
0 | C16 H21 N3 O5 S | InChI=1S/C16H21N3O5S/c1-2 5-7-6-13(17)16(24)18-12(1 5(23)19(16)9-14(21)22)8-1 0-2-4-11(20)5-3-10/h2-5,8 ,13,18,20,24H,6-7,9,17H2, 1H3,(H,21,22)/b12-8-/t13- ,16-/m1/s1; AMSPVJMTHMWJGL-UHQRNEECSA-N |
CSCC[C@@H](N)[C@@]1(O)NC(=C/c2ccc(O)cc2) \C(=O)N1CC(O)=O; CSCCC(C1(NC(=Cc2ccc(cc2 )O)C(=O)N1CC(=O)O)O)N; CSCC[CH](N)[C]1(O )NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O; O=C(O) CN1C(=O)/C(NC1(O)C(N)CCSC)=C/c2ccc(O)cc2 ; CSCCC([C@]1(N/C(=C\c2ccc(cc2)O)/C(=O)N 1CC(=O)O)O)N |
{(2R,4Z)-2-[(1R)-1-amino-3-(methylsulfanyl)propyl]-2-hydroxy-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazolidin-1-yl}acetic acid; CHROMOPHORE (MET-TYR-GLY) |
| 20099 |  EYH CHEMBL3653231 ZINC000169705372 |
1 | C28 H27 Cl2 N5 O3 | InChI=1S/C28H27Cl2N5O3/c1 -14(2)34-24-22(32-25(34)2 0-13-31-28(38-6)33-26(20) 37-5)27(36)35(21-12-18(30 )8-7-15(21)3)23(24)19-10- 9-17(29)11-16(19)4/h7-14, 23H,1-6H3/t23-/m0/s1; XBJHBEQDHSREQB-QHCPKHFHSA-N |
COc1ncc(c(OC)n1)c2nc3C(=O)N([CH](c4ccc(C l)cc4C)c3n2C(C)C)c5cc(Cl)ccc5C; Cc1ccc(c c1N2C(c3c(nc(n3C(C)C)c4cnc(nc4OC)OC)C2=O )c5ccc(cc5C)Cl)Cl; Cc1ccc(cc1N2[C@H](c3c (nc(n3C(C)C)c4cnc(nc4OC)OC)C2=O)c5ccc(cc 5C)Cl)Cl; COc1ncc(c(OC)n1)c2nc3C(=O)N([C @@H](c4ccc(Cl)cc4C)c3n2C(C)C)c5cc(Cl)ccc 5C |
(4~{S})-4-(4-chloranyl-2-methyl-phenyl)-5-(5-chloranyl-2-methyl-phenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one |
| 20100 |  EYI |
4 | C22 H21 F N4 | InChI=1S/C22H21FN4/c23-16 -8-6-15(7-9-16)20-21(18-1 0-12-24-22-19(18)11-13-25 -22)27(14-26-20)17-4-2-1- 3-5-17/h6-14,17H,1-5H2,(H ,24,25); CPDVWRAEVIUDHW-UHFFFAOYSA-N |
c1cc(ccc1c2c(n(cn2)C3CCCCC3)c4ccnc5c4cc[ nH]5)F; Fc1ccc(cc1)c2ncn(C3CCCCC3)c2c4cc nc5[nH]ccc45 |
4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine |
| 20101 |  EYJ CHEMBL4203995 ZINC000000253409 |
1 | C10 H9 N O2 S | InChI=1S/C10H9NO2S/c12-10 (13)6-5-9-11-7-3-1-2-4-8( 7)14-9/h1-4H,5-6H2,(H,12, 13); WHNQTHDJEZTVHS-UHFFFAOYSA-N |
OC(=O)CCc1sc2ccccc2n1; C(Cc1sc2c(n1)cccc 2)C(O)=O; c1ccc2c(c1)nc(s2)CCC(=O)O |
3-(1,3-benzothiazol-2-yl)propanoic acid |
| 20102 |  EYK CHEMBL242080 DB07726 ZINC000000388085 |
5 | C10 H14 O2 | InChI=1S/C10H14O2/c1-10(2 ,3)8-6-7(11)4-5-9(8)12/h4 -6,11-12H,1-3H3; BGNXCDMCOKJUMV-UHFFFAOYSA-N |
CC(C)(C)c1cc(O)ccc1O; CC(C)(C)c1cc(ccc1O )O; Oc1ccc(O)cc1C(C)(C)C |
2-tert-butylbenzene-1,4-diol |
| 20103 |  EYL |
1 | C15 H13 N3 O2 | InChI=1S/C15H13N3O2/c19-1 5(17-20)13-6-8-16-14-12(1 3)7-9-18(14)10-11-4-2-1-3 -5-11/h1-9,20H,10H2,(H,17 ,19); XLDKAVMMWVKIBY-UHFFFAOYSA-N |
c1ccc(cc1)Cn2ccc3c2nccc3C(=O)NO; ONC(=O) c1ccnc2n(Cc3ccccc3)ccc12 |
~{N}-oxidanyl-1-(phenylmethyl)pyrrolo[2,3-b]pyridine-4-carboxamide |
| 20104 |  EYM CHEMBL4068652 ZINC000001674125 |
1 | C12 H12 N2 O3 | InChI=1S/C12H12N2O3/c1-14 -10-5-3-2-4-8(10)13-9(12( 14)17)6-7-11(15)16/h2-5H, 6-7H2,1H3,(H,15,16); JIXBAXULUJSRDR-UHFFFAOYSA-N |
CN1C(=O)C(=Nc2ccccc12)CCC(O)=O; c2ccc1c( N=C(C(=O)N1C)CCC(O)=O)c2; CN1c2ccccc2N=C (C1=O)CCC(=O)O |
3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid |
| 20105 |  EYN CHEMBL4555842 |
1 | C24 H26 F N3 O5 | InChI=1S/C24H26FN3O5/c1-1 3(2)6-15-8-19-21(10-17(15 )25)32-11-16(9-22(29)26-3 )28(19)24(31)14-4-5-20-18 (7-14)27-23(30)12-33-20/h 4-5,7-8,10,13,16H,6,9,11- 12H2,1-3H3,(H,26,29)(H,27 ,30)/t16-/m0/s1; OUCNRPREOGLYEL-INIZCTEOSA-N |
CC(C)Cc1cc2c(cc1F)OCC(N2C(=O)c3ccc4c(c3) NC(=O)CO4)CC(=O)NC; CNC(=O)C[C@H]1COc2cc (F)c(CC(C)C)cc2N1C(=O)c3ccc4OCC(=O)Nc4c3 ; CC(C)Cc1cc2c(cc1F)OC[C@@H](N2C(=O)c3cc c4c(c3)NC(=O)CO4)CC(=O)NC; CNC(=O)C[CH]1 COc2cc(F)c(CC(C)C)cc2N1C(=O)c3ccc4OCC(=O )Nc4c3 |
2-[(3~{S})-7-fluoranyl-6-(2-methylpropyl)-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide |
| 20106 |  EYO CHEMBL156289 ZINC000003861363 |
2 | C10 H20 O5 | InChI=1S/C10H20O5/c1-2-12 -5-6-14-9-10-15-8-7-13-4- 3-11-1/h1-10H2; VFTFKUDGYRBSAL-UHFFFAOYSA-N |
C1COCCOCCOCCOCCO1 | 1,4,7,10,13-pentaoxacyclopentadecane |
| 20107 |  EYP CHEMBL4215676 ZINC000002361477 |
1 | C14 H12 N2 O4 S2 | InChI=1S/C14H12N2O4S2/c17 -13(18)3-1-11-15-7-5-8-10 (6-9(7)21-11)22-12(16-8)2 -4-14(19)20/h5-6H,1-4H2,( H,17,18)(H,19,20); RNLHVOCFLIRTNO-UHFFFAOYSA-N |
OC(=O)CCc1sc2cc3sc(CCC(O)=O)nc3cc2n1; OC (CCc3sc2c(cc1c(sc(CCC(O)=O)n1)c2)n3)=O; c1c2c(cc3c1nc(s3)CCC(=O)O)sc(n2)CCC(=O)O |
3,3'-(benzo[1,2-d:5,4-d']bis[1,3]thiazole-2,6-diyl)dipropanoic acid |
| 20108 |  EYQ CHEMBL4588587 |
2 | C25 H31 N7 O2 | InChI=1S/C25H31N7O2/c1-15 -13-27-25(30-24(34)17-7-8 -17)29-21(15)19-14-26-22- 18(19)5-4-6-20(22)28-23(3 3)16(2)32-11-9-31(3)10-12 -32/h4-6,13-14,16-17,26H, 7-12H2,1-3H3,(H,28,33)(H, 27,29,30,34)/t16-/m1/s1; IMKONRLYDLGQAV-MRXNPFEDSA-N |
C[CH](N1CCN(C)CC1)C(=O)Nc2cccc3c2[nH]cc3 c4nc(NC(=O)C5CC5)ncc4C; C[C@@H](N1CCN(C) CC1)C(=O)Nc2cccc3c2[nH]cc3c4nc(NC(=O)C5C C5)ncc4C; Cc1cnc(nc1c2c[nH]c3c2cccc3NC(= O)C(C)N4CCN(CC4)C)NC(=O)C5CC5; Cc1cnc(nc 1c2c[nH]c3c2cccc3NC(=O)[C@@H](C)N4CCN(CC 4)C)NC(=O)C5CC5 |
~{N}-[5-methyl-4-[7-[[(2~{R})-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1~{H}-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide |
| 20109 |  EYR |
1 | C40 H68 | InChI=1S/C40H68/c1-11-34( 4)20-13-22-36(6)24-15-26- 38(8)28-17-30-40(10)32-18 -31-39(9)29-16-27-37(7)25 -14-23-35(5)21-12-19-33(2 )3/h19,22-23,26-27,30-31, 34H,11-18,20-21,24-25,28- 29,32H2,1-10H3/b35-23+,36 -22+,37-27+,38-26+,39-31+ ,40-30+/t34-/m1/s1; NNAMSNGZQLVMQY-GAPQENEMSA-N |
CC[C@@H](C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C( \C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC =C(C)C; CC[CH](C)CCC=C(C)CCC=C(C)CCC=C(C )CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C; CC[C @@H](C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\ C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C; CC C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC= C(C)CCC=C(C)CCC=C(C)C |
(6~{E},10~{E},14~{E},18~{E},22~{E},26~{E},30~{R})-2,6,10,14,18,22,26,30-octamethyldotriaconta-2,6,10,14,18,22,26-heptaene |
| 20110 |  EYS |
0 | C3 H8 N O S Se | InChI=1S/C3H7NOSSe/c4-3(1 -5)2-6-7/h1,3,7H,2,4H2/p+ 1/t3-/m1/s1; PDOVELCMNLDTQU-GSVOUGTGSA-O |
C([C@@H](C=O)[NH3+])S[SeH]; [NH3+][CH](C S[SeH])C=O; O=CC([NH3+])CS[SeH]; C(C(C=O )[NH3+])S[SeH]; [NH3+][C@@H](CS[SeH])C=O |
S-SELANYLCYSTEINAL |
| 20111 |  EYT |
1 | C24 H26 B Br N8 O10 P S | InChI=1S/C24H26BBrN8O10PS /c26-11-1-2-12(39-5-3-15( 35)33-24-29-4-6-46-24)17- 16(11)13(7-27)42-25(17)43 -19-14(8-40-45(36,37)38)4 1-23(20(19)44-25)34-10-32 -18-21(28)30-9-31-22(18)3 4/h1-2,4,6,9-10,13-14,19- 20,23H,3,5,7-8,27H2,(H2,2 8,30,31)(H,29,33,35)(H2,3 6,37,38)/q-1/t13-,14-,19- ,20-,23-,25+/m1/s1; WVJYJHILOSTTGL-NCOZZQORSA-N |
NC[CH]1O[B-]2(O[CH]3[CH](CO[P](O)(O)=O)O [CH]([CH]3O2)n4cnc5c(N)ncnc45)c6c(OCCC(= O)Nc7sccn7)ccc(Br)c16; [B-]12(c3c(ccc(c3 C(O1)CN)Br)OCCC(=O)Nc4nccs4)OC5C(OC(C5O2 )n6cnc7c6ncnc7N)COP(=O)(O)O; [B-]12(c3c( ccc(c3[C@H](O1)CN)Br)OCCC(=O)Nc4nccs4)O[ C@@H]5[C@H](O[C@H]([C@@H]5O2)n6cnc7c6ncn c7N)COP(=O)(O)O; NC[C@H]1O[B-]2(O[C@@H]3 [C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]3O2)n4 cnc5c(N)ncnc45)c6c(OCCC(=O)Nc7sccn7)ccc( Br)c16 |
[(1~{R},5~{S},6~{R},8~{R},9'~{S})-9'-(aminomethyl)-8-(6-aminopurin-9-yl)-2'-bromanyl-5'-[3-oxidanylidene-3-(1,3-thiazol-2-ylamino)propoxy]spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-6-yl]methyl dihydrogen phosphate |
| 20112 |  EYV CHEMBL4212057 ZINC000004204714 |
1 | C9 H7 N O2 S | InChI=1S/C9H7NO2S/c11-9(1 2)5-8-10-6-3-1-2-4-7(6)13 -8/h1-4H,5H2,(H,11,12); ZOAYQTSFMDZTQA-UHFFFAOYSA-N |
C(C(O)=O)c2sc1c(cccc1)n2; OC(=O)Cc1sc2cc ccc2n1; c1ccc2c(c1)nc(s2)CC(=O)O |
(1,3-benzothiazol-2-yl)acetic acid |
| 20113 |  EYW |
4 | C14 H24 N4 O2 S | InChI=1S/C14H24N4O2S/c19- 12(16-9-5-6-15-7-9)4-2-1- 3-11-13-10(8-21-11)17-14( 20)18-13/h9-11,13,15H,1-8 H2,(H,16,19)(H2,17,18,20) /t9-,10+,11+,13+/m1/s1; QSMYOZNFIUDGEL-BLFANLJRSA-N |
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)N [C@@H]3CCNC3; O=C(CCCC[CH]1SC[CH]2NC(=O) N[CH]12)N[CH]3CCNC3; C1CNCC1NC(=O)CCCCC2 C3C(CS2)NC(=O)N3; C1CNC[C@@H]1NC(=O)CCCC [C@H]2[C@@H]3[C@H](CS2)NC(=O)N3 |
5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[(3~{R})-pyrrolidin-3-yl]pentanamide |
| 20114 |  EYY CHEMBL4218506 ZINC000001654190 |
1 | C12 H11 N O2 | InChI=1S/C12H11NO2/c14-12 (15)8-7-10-6-5-9-3-1-2-4- 11(9)13-10/h1-6H,7-8H2,(H ,14,15); PBXJDATXARPDPW-UHFFFAOYSA-N |
c1ccc2c(c1)ccc(n2)CCC(=O)O; OC(=O)CCc1cc c2ccccc2n1; C(C(O)=O)Cc2ccc1ccccc1n2 |
3-(quinolin-2-yl)propanoic acid |
| 20115 |  EYZ |
0 | C16 H22 N2 O5 S | InChI=1S/C16H22N2O5S/c17- 12(15(20)21)8-4-5-9-18-14 (19)10-13(16(22)23)24-11- 6-2-1-3-7-11/h1-3,6-7,12- 13H,4-5,8-10,17H2,(H,18,1 9)(H,20,21)(H,22,23)/t12- ,13+/m0/s1; QDDHZGDHQAFAAF-QWHCGFSZSA-N |
N[C@@H](CCCCNC(=O)C[C@@H](Sc1ccccc1)C(O) =O)C(O)=O; c1ccc(cc1)SC(CC(=O)NCCCCC(C(= O)O)N)C(=O)O; N[CH](CCCCNC(=O)C[CH](Sc1c cccc1)C(O)=O)C(O)=O; c1ccc(cc1)S[C@H](CC (=O)NCCCC[C@@H](C(=O)O)N)C(=O)O |
(2~{S})-2-azanyl-6-[[(3~{R})-4-oxidanyl-4-oxidanylidene-3-phenylsulfanyl-butanoyl]amino]hexanoic acid |
| 20116 |  EZ1 CHEMBL4164747 |
2 | C9 H11 N O2 S Se | InChI=1S/C9H11NO2SSe/c1-2 -7-14-9-5-3-8(4-6-9)13(10 ,11)12/h2-6H,1,7H2,(H2,10 ,11,12); KMBXWUNECGFGKU-UHFFFAOYSA-N |
C=CC[Se]c1ccc(cc1)S(=O)(=O)N; c1c(ccc(c1 )[Se]C[C@H]=C)S(N)(=O)=O; N[S](=O)(=O)c1 ccc([Se]CC=C)cc1 |
4-[(prop-2-en-1-yl)selanyl]benzene-1-sulfonamide |
| 20117 |  EZ2 ZINC000007986187 |
2 | C22 H21 N5 O2 | InChI=1S/C22H21N5O2/c1-15 (16-6-8-17(9-7-16)27-13-1 2-23-14-27)24-21(28)11-10 -20-25-19-5-3-2-4-18(19)2 2(29)26-20/h2-9,12-15H,10 -11H2,1H3,(H,24,28)(H,25, 26,29)/t15-/m1/s1; CXFUNVLSNZEBDZ-OAHLLOKOSA-N |
CC(c1ccc(cc1)n2ccnc2)NC(=O)CCC3=NC(=O)c4 ccccc4N3; C[C@H](c1ccc(cc1)n2ccnc2)NC(=O )CCC3=NC(=O)c4ccccc4N3; C[CH](NC(=O)CCC1 =NC(=O)c2ccccc2N1)c3ccc(cc3)n4ccnc4; C[C @@H](NC(=O)CCC1=NC(=O)c2ccccc2N1)c3ccc(c c3)n4ccnc4 |
~{N}-[(1~{R})-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxidanylidene-1~{H}-quinazolin-2-yl)propanamide |
| 20118 |  EZ3 |
4 | C16 H20 O6 | InChI=1S/C16H20O6/c1-8-3- 2-4-12(21-8)15(19)13-6-9- 5-10(17)7-11(18)14(9)16(2 0)22-13/h5,7-8,12-13,15,1 7-19H,2-4,6H2,1H3/t8-,12+ ,13+,15+/m0/s1; YVPGTQQTPNCAJJ-VFJFRJDUSA-N |
C[C@H]1CCC[C@@H](O1)[C@@H](O)[C@H]2Cc3cc (O)cc(O)c3C(=O)O2; CC1CCCC(O1)C(C2Cc3cc( cc(c3C(=O)O2)O)O)O; C[C@H]1CCC[C@@H](O1) [C@H]([C@H]2Cc3cc(cc(c3C(=O)O2)O)O)O; C[ CH]1CCC[CH](O1)[CH](O)[CH]2Cc3cc(O)cc(O) c3C(=O)O2 |
(3R)-3-[(R)-[(2R,6S)-6-methyloxan-2-yl]-oxidanyl-methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one |
| 20119 |  EZ4 ZINC000095921362 |
4 | C5 H9 N O6 | InChI=1S/C5H9NO6/c7-1-2(8 )3(9)4(10)5(11)6-12/h2-4, 7-10H,1H2/t2-,3-,4+/m1/s1; VIMQVNVKLDVNFU-JJYYJPOSSA-N |
OC[CH](O)[CH](O)[CH](O)C(=O)N=O; OC[C@@H ](O)[C@@H](O)[C@H](O)C(=O)N=O; C(C(C(C(C (=O)N=O)O)O)O)O; C([C@H]([C@H]([C@@H](C( =O)N=O)O)O)O)O; O=NC(=O)C(O)C(O)C(O)CO |
(2S,3R,4R)-2,3,4,5-tetrahydroxy-N-oxo-pentanamide |
| 20120 |  EZ5 CHEMBL5221089 |
2 | C34 H55 N O10 | InChI=1S/C34H55NO10/c1-9- 33(5,6)43-16-24-28(39)29( 40)30(41)32(44-24)45-31-2 6-22(17(2)14-35-19(4)36)1 2-25(37)34(26,7)13-23-20( 15-42-8)10-11-21(23)18(3) 27(31)38/h9,13,17-18,20-2 1,24-25,27-32,37-41H,1,10 -12,14-16H2,2-8H3,(H,35,3 6)/b23-13-/t17-,18-,20-,2 1+,24-,25+,27-,28-,29+,30 -,31-,32-,34+/m1/s1; HCYVTSJOORQWMP-AHQPFIERSA-N |
C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3([C@ H](CC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([ C@H]([C@@H]([C@H](O4)COC(C)(C)C=C)O)O)O) [C@H](C)CNC(=O)C)O)C)COC; CC1C2CCC(C2=CC 3(C(CC(=C3C(C1O)OC4C(C(C(C(O4)COC(C)(C)C =C)O)O)O)C(C)CNC(=O)C)O)C)COC; COC[CH]1C C[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH](COC (C)(C)C=C)[CH](O)[CH](O)[CH]3O)C4=C(C[CH ](O)[C]4(C)C=C12)[CH](C)CNC(C)=O; COC[C@ H]/1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@ H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](O) [C@H]3O)C4=C(C[C@H](O)[C@]4(C)\C=C/12)[C @H](C)CNC(C)=O |
~{N}-[(2~{S})-2-[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(2-methylbut-3-en-2-yloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,9-bis(oxidanyl)-6-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]propyl]ethanamide |
| 20121 |  EZ6 CHEMBL4757807 |
3 | C24 H17 F4 N7 O2 | InChI=1S/C24H17F4N7O2/c1- 29-15-7-12(25)6-13-17-19( 35-5-2-16(34-35)24(26,27) 28)14(10-30-20(17)33-18(1 3)15)11-8-31-21(32-9-11)2 3(3-4-23)22(36)37/h2,5-10 ,29H,3-4H2,1H3,(H,30,33)( H,36,37); ANAKZQGZECWBHO-UHFFFAOYSA-N |
CNc1cc(cc2c1[nH]c3c2c(c(cn3)c4cnc(nc4)C5 (CC5)C(=O)O)n6ccc(n6)C(F)(F)F)F; CNc1cc( F)cc2c1[nH]c3ncc(c4cnc(nc4)C5(CC5)C(O)=O )c(n6ccc(n6)C(F)(F)F)c23 |
1-[5-[6-fluoranyl-8-(methylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid |
| 20122 |  EZ7 CHEMBL4854076 |
4 | C28 H27 N9 O3 | InChI=1S/C28H27N9O3/c1-18 (38)30-21-8-9-24-22(17-21 )31-27(40-24)20-10-11-29- 23(16-20)28(39)37-14-12-3 6(13-15-37)25(19-6-4-3-5- 7-19)26-32-34-35(2)33-26/ h3-11,16-17,25H,12-15H2,1 -2H3,(H,30,38)/t25-/m1/s1; VMAAUIZLAZYALS-RUZDIDTESA-N |
c2c(cc1nc(oc1c2)c3ccnc(c3)C(N4CCN(CC4)C( c5ccccc5)c6nnn(n6)C)=O)NC(C)=O; Cn1nnc(n 1)[C@H](N2CCN(CC2)C(=O)c3cc(ccn3)c4oc5cc c(NC(C)=O)cc5n4)c6ccccc6; CC(=O)Nc1ccc2c (c1)nc(o2)c3ccnc(c3)C(=O)N4CCN(CC4)[C@H] (c5ccccc5)c6nnn(n6)C; CC(=O)Nc1ccc2c(c1) nc(o2)c3ccnc(c3)C(=O)N4CCN(CC4)C(c5ccccc 5)c6nnn(n6)C; Cn1nnc(n1)[CH](N2CCN(CC2)C (=O)c3cc(ccn3)c4oc5ccc(NC(C)=O)cc5n4)c6c cccc6 |
N-[2-(2-{4-[(R)-(2-methyl-2H-tetrazol-5-yl)(phenyl)methyl]piperazine-1-carbonyl}pyridin-4-yl)-1,3-benzoxazol-5-yl]acetamide |
| 20123 |  EZ8 |
16 | C35 H48 Cl N6 O10 | InChI=1S/C35H47ClN6O10/c3 6-9-10-50-27-11-25(33(48) 38-14-20-1-5-22(17-43)6-2 -20)26(34(49)39-15-21-3-7 -23(18-44)8-4-21)12-28(27 )51-35-30(42-16-24(13-37) 40-41-42)32(47)31(46)29(1 9-45)52-35/h1-8,16,25-32, 35,43-47H,9-15,17-19,37H2 ,(H,38,48)(H,39,49)/p+1/t 25-,26-,27-,28-,29+,30-,3 1+,32+,35-/m0/s1; BYGZQFCUFRSCML-RWSQSUCKSA-O |
c1cc(ccc1CNC(=O)C2CC(C(CC2C(=O)NCc3ccc(c c3)CO)OC4C(C(C(C(O4)CO)O)O)n5cc(nn5)C[NH 3+])OCCCl)CO; [NH3+]Cc1cn(nn1)[CH]2[CH]( O)[CH](O)[CH](CO)O[CH]2O[CH]3C[CH]([CH]( C[CH]3OCCCl)C(=O)NCc4ccc(CO)cc4)C(=O)NCc 5ccc(CO)cc5; c1cc(ccc1CNC(=O)[C@H]2C[C@@ H]([C@H](C[C@@H]2C(=O)NCc3ccc(cc3)CO)O[C @@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O) n5cc(nn5)C[NH3+])OCCCl)CO; [NH3+]Cc1cn(n n1)[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@ @H]2O[C@H]3C[C@@H]([C@H](C[C@@H]3OCCCl)C (=O)NCc4ccc(CO)cc4)C(=O)NCc5ccc(CO)cc5 |
[1-[(2~{S},3~{S},4~{R},5~{S},6~{R})-2-[(1~{S},2~{S},4~{S},5~{S})-2-(2-chloroethyloxy)-4,5-bis[[4-(hydroxymethyl)phenyl]methylcarbamoyl]cyclohexyl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]-1,2,3-triazol-4-yl]methylazanium |
| 20124 |  EZ9 CHEMBL4792220 |
2 | C26 H23 F4 N7 O3 | InChI=1S/C26H23F4N7O3/c1- 4-31-17-8-14(27)7-15-19-2 1(37-6-5-18(36-37)26(28,2 9)30)16(11-32-22(19)35-20 (15)17)13-9-33-24(34-10-1 3)40-12-25(2,3)23(38)39/h 5-11,31H,4,12H2,1-3H3,(H, 32,35)(H,38,39); KAPAQIUVYZBYAT-UHFFFAOYSA-N |
CCNc1cc(F)cc2c1[nH]c3ncc(c4cnc(OCC(C)(C) C(O)=O)nc4)c(n5ccc(n5)C(F)(F)F)c23; CCNc 1cc(cc2c1[nH]c3c2c(c(cn3)c4cnc(nc4)OCC(C )(C)C(=O)O)n5ccc(n5)C(F)(F)F)F |
3-[5-[8-(ethylamino)-6-fluoranyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]oxy-2,2-dimethyl-propanoic acid |
| 20125 |  EZA |
36 | C39 H52 F2 N6 O8 | InChI=1S/C39H52F2N6O8/c1- 4-5-6-7-13-33(48)43-28(19 -25-17-26(40)20-27(41)18- 25)34(49)44-29-22-55-39(5 4)32-16-23(2)21-47(32)36( 51)24(3)42-35(50)30-11-8- 9-14-45(30)38(53)31-12-10 -15-46(31)37(29)52/h7,13, 17-18,20,23-24,28-32H,4-6 ,8-12,14-16,19,21-22H2,1- 3H3,(H,42,50)(H,43,48)(H, 44,49)/b13-7+/t23-,24-,28 +,29+,30+,31+,32+/m1/s1; BAEUBYUDIYWBPI-AIRHAPKHSA-N |
CCCCC=CC(=O)NC(Cc1cc(cc(c1)F)F)C(=O)NC2C OC(=O)C3CC(CN3C(=O)C(NC(=O)C4CCCCN4C(=O) C5CCCN5C2=O)C)C; CCCC\C=C\C(=O)N[C@@H](C c1cc(F)cc(F)c1)C(=O)N[C@H]2COC(=O)[C@@H] 3C[C@@H](C)CN3C(=O)[C@@H](C)NC(=O)[C@@H] 4CCCCN4C(=O)[C@@H]5CCCN5C2=O; C(Cc1cc(F) cc(c1)F)(C(=O)NC2C(N5C(C(N4C(C(NC(C(N3C( C(OC2)=O)CC(C3)C)=O)C)=O)CCCC4)=O)CCC5)= O)NC(C=[C@H]CCCC)=O; CCCC/C=C/C(=O)N[C@@ H](Cc1cc(cc(c1)F)F)C(=O)N[C@H]2COC(=O)[C @@H]3C[C@H](CN3C(=O)C(NC(=O)[C@@H]4CCCCN 4C(=O)[C@@H]5CCCN5C2=O)C)C; CCCCC=CC(=O) N[CH](Cc1cc(F)cc(F)c1)C(=O)N[CH]2COC(=O) [CH]3C[CH](C)CN3C(=O)[CH](C)NC(=O)[CH]4C CCCN4C(=O)[CH]5CCCN5C2=O |
|
| 20126 |  EZB CHEMBL4250114 |
1 | C18 H13 N3 O | InChI=1S/C18H13N3O/c1-11- 12(7-8-16-17(11)18(22)21- 10-20-16)13-4-2-6-15-14(1 3)5-3-9-19-15/h2-10H,1H3, (H,20,21,22); UUGUFBFLQOTDIV-UHFFFAOYSA-N |
Cc1c(ccc2N=CNC(=O)c12)c3cccc4ncccc34; Cc 1c(ccc2c1C(=O)NC=N2)c3cccc4c3cccn4 |
5-methyl-6-quinolin-5-yl-3~{H}-quinazolin-4-one |
| 20127 |  EZC CHEMBL1397882 |
2 | C20 H24 Cl2 O4 | InChI=1S/C20H24Cl2O4/c1-2 -3-8-20(13-6-4-5-7-13)10- 12-9-14(26-11-15(23)24)17 (21)18(22)16(12)19(20)25/ h9,13H,2-8,10-11H2,1H3,(H ,23,24)/t20-/m1/s1; YAWWQIFONIPBKT-HXUWFJFHSA-N |
CCCC[C@@]1(Cc2cc(OCC(O)=O)c(Cl)c(Cl)c2C1 =O)C3CCCC3; CCCC[C@@]1(Cc2cc(c(c(c2C1=O) Cl)Cl)OCC(=O)O)C3CCCC3; CCCCC1(Cc2cc(c(c (c2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3; CCCC[C]1 (Cc2cc(OCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CCCC3 |
2-[[(2~{R})-2-butyl-6,7-bis(chloranyl)-2-cyclopentyl-1-oxidanylidene-3~{H}-inden-5-yl]oxy]ethanoic acid |
| 20128 |  EZE CHEMBL43065 ZINC000000899161 |
6 | C14 H12 O4 | InChI=1S/C14H12O4/c15-11- 4-3-10(14(18)8-11)2-1-9-5 -12(16)7-13(17)6-9/h1-8,1 5-18H/b2-1+; PDHAOJSHSJQANO-OWOJBTEDSA-N |
Oc1ccc(\C=C\c2cc(O)cc(O)c2)c(O)c1; c1cc( c(cc1O)O)/C=C/c2cc(cc(c2)O)O; Oc1ccc(C=C c2cc(O)cc(O)c2)c(O)c1; c1cc(c(cc1O)O)C=C c2cc(cc(c2)O)O |
trans-oxyresveratrol |
| 20129 |  EZF CHEMBL4803149 |
2 | C28 H31 Cl N6 O4 | InChI=1S/C28H31ClN6O4/c1- 33-25(19-5-3-18(14-30)4-6 -19)23-24(32-33)26(36)35( 17-31-23)16-28(38)9-11-34 (12-10-28)15-21-8-7-20(13 -22(21)29)27(37)39-2/h3-8 ,13,17,38H,9-12,14-16,30H 2,1-2H3; AQZDRXXVFOYWHG-UHFFFAOYSA-N |
Cn1c(c2c(n1)C(=O)N(C=N2)CC3(CCN(CC3)Cc4c cc(cc4Cl)C(=O)OC)O)c5ccc(cc5)CN; COC(=O) c1ccc(CN2CCC(O)(CC2)CN3C=Nc4c(nn(C)c4c5c cc(CN)cc5)C3=O)c(Cl)c1 |
methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxidanylidene-pyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-oxidanyl-piperidin-1-yl]methyl]-3-chloranyl-benzoate |
| 20130 |  EZG |
0 | C15 H19 N5 O5 | InChI=1S/C15H19N5O5/c16-1 2(5-10-6-17-8-18-10)15(23 )19-13(7-21)14(22)9-1-3-1 1(4-2-9)20(24)25/h1-4,6,8 ,12-14,21-22H,5,7,16H2,(H ,17,18)(H,19,23)/t12-,13+ ,14+/m0/s1; MMDMFLDVXHCRMV-BFHYXJOUSA-N |
c1cc(ccc1C(C(CO)NC(=O)C(Cc2c[nH]cn2)N)O) [N+](=O)[O-]; c1cc(ccc1[C@H]([C@@H](CO)N C(=O)[C@H](Cc2c[nH]cn2)N)O)[N+](=O)[O-]; c2(CC(N)C(NC(C(c1ccc([N+]([O-])=O)cc1)O )CO)=O)ncnc2; N[C@@H](Cc1c[nH]cn1)C(=O)N [C@H](CO)[C@H](O)c2ccc(cc2)[N+]([O-])=O; N[CH](Cc1c[nH]cn1)C(=O)N[CH](CO)[CH](O) c2ccc(cc2)[N+]([O-])=O |
N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-L-histidinamide |
| 20131 |  EZH ZINC000005641949 |
2 | C14 H12 O4 | InChI=1S/C14H12O4/c15-11- 4-3-10(14(18)8-11)2-1-9-5 -12(16)7-13(17)6-9/h1-8,1 5-18H/b2-1-; PDHAOJSHSJQANO-UPHRSURJSA-N |
c1cc(c(cc1O)O)/C=C\c2cc(cc(c2)O)O; Oc1cc c(\C=C/c2cc(O)cc(O)c2)c(O)c1; Oc1ccc(C=C c2cc(O)cc(O)c2)c(O)c1; c1cc(c(cc1O)O)C=C c2cc(cc(c2)O)O |
cis-oxyresveratrol |
| 20132 |  EZI |
8 | C18 H15 N3 O2 | InChI=1S/C18H15N3O2/c1-11 (2)17-20-16-9-14(22)7-8-1 5(16)18(23)21(17)13-5-3-1 2(10-19)4-6-13/h3-9,11,22 H,1-2H3; JFPXRFIBKKSHGY-UHFFFAOYSA-N |
CC(C)C1=Nc2cc(O)ccc2C(=O)N1c3ccc(cc3)C#N ; CC(C)C1=Nc2cc(ccc2C(=O)N1c3ccc(cc3)C#N )O |
4-(7-Hydroxy-2-isopropyl-4-oxoquinazolin-3(4H)-yl)benzonitrile; Vanilloid receptor antagonist 1 ; Libvatrep |
| 20133 |  EZJ |
2 | C27 H27 Cl2 N3 O2 | InChI=1S/C27H27Cl2N3O2/c2 8-20-13-19(14-21(29)15-20 )25(17-33)34-24-11-6-12-3 2(27(24)18-7-2-1-3-8-18)1 6-26-30-22-9-4-5-10-23(22 )31-26/h1-5,7-10,13-15,24 -25,27,33H,6,11-12,16-17H 2,(H,30,31)/t24-,25-,27-/ m0/s1; BBVDAZWVTVADSO-KLJDGLGGSA-N |
Clc1cc(cc(Cl)c1)C(CO)OC1CCCN(Cc2[NH]c3cc ccc3n2)C1c1ccccc1; c1ccc(cc1)[C@H]2[C@H] (CCCN2Cc3[nH]c4ccccc4n3)O[C@@H](CO)c5cc( cc(c5)Cl)Cl; OC[CH](O[CH]1CCCN(Cc2[nH]c3 ccccc3n2)[CH]1c4ccccc4)c5cc(Cl)cc(Cl)c5; OC[C@H](O[C@H]1CCCN(Cc2[nH]c3ccccc3n2)[ C@H]1c4ccccc4)c5cc(Cl)cc(Cl)c5; c1ccc(cc 1)C2C(CCCN2Cc3[nH]c4ccccc4n3)OC(CO)c5cc( cc(c5)Cl)Cl |
(2R)-2-({(2S,3S)-1-[(1H-benzimidazol-2-yl)methyl]-2-phenylpiperidin-3-yl}oxy)-2-(3,5-dichlorophenyl)ethan-1-ol |
| 20134 |  EZK |
0 | C19 H22 Cl N7 O | InChI=1S/C19H20ClN7O/c20- 15-11-14(5-6-16(15)27-19- 23-9-10-24-19)25-17(28)12 -1-3-13(4-2-12)26-18-21-7 -8-22-18/h1-6,11H,7-10H2, (H,25,28)(H2,21,22,26)(H2 ,23,24,27)/p+2; RZRDBTPEIPCUHV-UHFFFAOYSA-P |
c1cc(ccc1C(=O)Nc2ccc(c(c2)Cl)[NH+]=C3NCC N3)[NH+]=C4NCCN4; Clc1cc(NC(=O)c2ccc(cc2 )[NH+]=C3NCCN3)ccc1[NH+]=C4NCCN4 |
[4-[(3-chloranyl-4-imidazolidin-2-ylideneazaniumyl-phenyl)carbamoyl]phenyl]-imidazolidin-2-ylidene-azanium |
| 20135 |  EZL CHEMBL18 DB00311 ZINC000000056721 |
18 | C9 H10 N2 O3 S2 | InChI=1S/C9H10N2O3S2/c1-2 -14-6-3-4-7-8(5-6)15-9(11 -7)16(10,12)13/h3-5H,2H2, 1H3,(H2,10,12,13); OUZWUKMCLIBBOG-UHFFFAOYSA-N |
CCOc1ccc2nc(sc2c1)[S](N)(=O)=O; O=S(=O)( c1nc2ccc(OCC)cc2s1)N; CCOc1ccc2c(c1)sc(n 2)S(=O)(=O)N |
6-ethoxy-1,3-benzothiazole-2-sulfonamide; Ethoxzolamide |
| 20136 |  EZM |
0 | C15 H24 N4 O5 | InChI=1S/C15H24N4O5/c16-8 -2-1-3-12(17)15(22)18-13( 9-20)14(21)10-4-6-11(7-5- 10)19(23)24/h4-7,12-14,20 -21H,1-3,8-9,16-17H2,(H,1 8,22)/t12-,13+,14+/m0/s1; LSXOPXJWOLKWDK-BFHYXJOUSA-N |
NCCCC[CH](N)C(=O)N[CH](CO)[CH](O)c1ccc(c c1)[N+]([O-])=O; c1cc(ccc1C(C(CO)NC(=O)C (CCCCN)N)O)[N+](=O)[O-]; c1cc(ccc1[C@H]( [C@@H](CO)NC(=O)[C@H](CCCCN)N)O)[N+](=O) [O-]; NCCCC[C@H](N)C(=O)N[C@H](CO)[C@H]( O)c1ccc(cc1)[N+]([O-])=O; c1cc([N+]([O-] )=O)ccc1C(O)C(NC(C(N)CCCCN)=O)CO |
N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-L-lysinamide |
| 20137 |  EZN CHEMBL4227516 |
1 | C15 H13 Cl N2 | InChI=1S/C15H13ClN2/c16-1 2-7-10(9-17)6-11(8-12)13- 2-1-3-15-14(13)4-5-18-15/ h1-8,18H,9,17H2; MTQLCOHSTAREMM-UHFFFAOYSA-N |
c1cc(c2cc[nH]c2c1)c3cc(cc(c3)Cl)CN; NCc1 cc(Cl)cc(c1)c2cccc3[nH]ccc23 |
[3-chloranyl-5-(1~{H}-indol-4-yl)phenyl]methanamine |
| 20138 |  EZO CHEMBL3980486 |
1 | C18 H14 Cl N3 O2 S | InChI=1S/C18H14ClN3O2S/c1 -22(20-10-12-6-2-3-7-13(1 2)17(23)24)18-21-16(11-25 -18)14-8-4-5-9-15(14)19/h 2-11H,1H3,(H,23,24)/b20-1 0+; MWIQPUXVXAVFRM-KEBDBYFISA-N |
CN(c1nc(cs1)c2ccccc2Cl)/N=C/c3ccccc3C(=O )O; CN(c1nc(cs1)c2ccccc2Cl)N=Cc3ccccc3C( =O)O; CN(N=Cc1ccccc1C(O)=O)c2scc(n2)c3cc ccc3Cl; CN(\N=C\c1ccccc1C(O)=O)c2scc(n2) c3ccccc3Cl |
2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methyl-hydrazinylidene]methyl]benzoic acid |
| 20139 |  EZP |
0 | C15 H19 N5 O5 | InChI=1S/C15H19N5O5/c16-1 2(5-10-6-17-8-18-10)15(23 )19-13(7-21)14(22)9-1-3-1 1(4-2-9)20(24)25/h1-4,6,8 ,12-14,21-22H,5,7,16H2,(H ,17,18)(H,19,23)/t12-,13- ,14-/m1/s1; MMDMFLDVXHCRMV-MGPQQGTHSA-N |
c1cc(ccc1C(C(CO)NC(=O)C(Cc2c[nH]cn2)N)O) N(=O)=O; N[C@H](Cc1c[nH]cn1)C(=O)N[C@H]( CO)[C@H](O)c2ccc(cc2)[N](=O)=O; c1cc(N(= O)=O)ccc1C(O)C(NC(C(Cc2cncn2)N)=O)CO; c1 cc(ccc1[C@H]([C@@H](CO)NC(=O)[C@@H](Cc2c [nH]cn2)N)O)N(=O)=O; N[CH](Cc1c[nH]cn1)C (=O)N[CH](CO)[CH](O)c2ccc(cc2)[N](=O)=O |
N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-D-histidinamide |
| 20140 |  EZQ |
4 | C22 H16 F N5 | InChI=1S/C22H16FN5/c23-17 -3-1-16(2-4-17)20-21(18-7 -11-25-22-19(18)8-12-26-2 2)28(14-27-20)13-15-5-9-2 4-10-6-15/h1-12,14H,13H2, (H,25,26); RJSIBZBOEOZVIR-UHFFFAOYSA-N |
c1cc(ccc1c2c(n(cn2)Cc3ccncc3)c4ccnc5c4cc [nH]5)F; Fc1ccc(cc1)c2ncn(Cc3ccncc3)c2c4 ccnc5[nH]ccc45 |
4-[5-(4-fluorophenyl)-3-(pyridin-4-ylmethyl)imidazol-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine |
| 20141 |  EZR CHEMBL471790 ZINC000039225608 |
2 | C26 H27 N7 O | InChI=1S/C26H27N7O/c1-32- 10-12-33(13-11-32)22-5-3- 4-20-25(22)29-26(28-20)24 -19-8-6-16(14-21(19)30-31 -24)18-9-7-17(27)15-23(18 )34-2/h3-9,14-15H,10-13,2 7H2,1-2H3,(H,28,29)(H,30, 31); XONAFDRMWJEXGF-UHFFFAOYSA-N |
COc1cc(N)ccc1c2ccc3c([nH]nc3c4[nH]c5cccc (N6CCN(C)CC6)c5n4)c2; O(c1cc(N)ccc1c2cc3 c(cc2)c(nn3)c6nc5c(N4CCN(C)CC4)cccc5n6)C ; CN1CCN(CC1)c2cccc3c2nc([nH]3)c4c5ccc(c c5[nH]n4)c6ccc(cc6OC)N |
3-methoxy-4-{3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline |
| 20142 |  EZS ZINC000004002658 |
1 | C13 H13 F N2 O | InChI=1S/C13H13FN2O/c1-9( 17)13-8-16(10(2)15-13)7-1 1-3-5-12(14)6-4-11/h3-6,8 H,7H2,1-2H3; DFAWHFIZXSIPFQ-UHFFFAOYSA-N |
C(c1cn(c(n1)C)Cc2ccc(cc2)F)(C)=O; CC(=O) c1cn(Cc2ccc(F)cc2)c(C)n1; Cc1nc(cn1Cc2cc c(cc2)F)C(=O)C |
1-{1-[(4-fluorophenyl)methyl]-2-methyl-1H-imidazol-4-yl}ethan-1-one |
| 20143 |  EZT CHEMBL219585 ZINC000034047731 |
2 | C27 H29 F3 O2 | InChI=1S/C27H29F3O2/c1-25 -13-11-21-20-9-7-19(31)16 -18(20)6-8-22(21)24(25)12 -15-26(25,32)14-10-17-4-2 -3-5-23(17)27(28,29)30/h2 -5,7,9-10,14,16,21-22,24, 31-32H,6,8,11-13,15H2,1H3 /b14-10+/t21-,22-,24+,25+ ,26+/m1/s1; WSMPLUQFTPBNJI-NYFISDDFSA-N |
C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC [C]2(O)C=Cc5ccccc5C(F)(F)F; CC12CCC3c4cc c(cc4CCC3C1CCC2(C=Cc5ccccc5C(F)(F)F)O)O; C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C @@H]1CC[C@@]2(O)\C=C\c5ccccc5C(F)(F)F; F C(F)(F)c1ccccc1\C=C\C4(O)CCC5C3C(c2ccc(O )cc2CC3)CCC45C; C[C@]12CC[C@@H]3c4ccc(cc 4CC[C@H]3[C@@H]1CC[C@]2(\C=C\c5ccccc5C(F )(F)F)O)O |
(17BETA)-17-{(E)-2-[2-(TRIFLUOROMETHYL)PHENYL]VINYL}ESTRA-1(10),2,4-TRIENE-3,17-DIOL |
| 20144 |  EZU |
2 | C18 H24 N6 O3 | InChI=1S/C18H24N6O3/c1-11 (16(26)23-7-18(8-23)9-27- 10-18)20-17-21-14-13(15(2 5)22-17)6-19-24(14)12-4-2 -3-5-12/h6,11-12H,2-5,7-1 0H2,1H3,(H2,20,21,22,25)/ t11-/m1/s1; KCKFQVCSNMDMEM-LLVKDONJSA-N |
CC(C(=O)N1CC2(C1)COC2)NC3=Nc4c(cnn4C5CCC C5)C(=O)N3; C[CH](NC1=Nc2n(ncc2C(=O)N1)C 3CCCC3)C(=O)N4CC5(COC5)C4; C[C@@H](NC1=N c2n(ncc2C(=O)N1)C3CCCC3)C(=O)N4CC5(COC5) C4; C[C@H](C(=O)N1CC2(C1)COC2)NC3=Nc4c(c nn4C5CCCC5)C(=O)N3 |
1-cyclopentyl-6-[[(2R)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxidanylidene-propan-2-yl]amino]-5H-pyrazolo[3,4-d]pyrimidin-4-one |
| 20145 |  EZV CHEMBL480391 ZINC000037857353 |
3 | C25 H25 N7 | InChI=1S/C25H25N7/c1-31-1 1-13-32(14-12-31)22-4-2-3 -20-24(22)28-25(27-20)23- 19-10-7-17(15-21(19)29-30 -23)16-5-8-18(26)9-6-16/h 2-10,15H,11-14,26H2,1H3,( H,27,28)(H,29,30); LPSCCOBGZSKECZ-UHFFFAOYSA-N |
CN1CCN(CC1)c2cccc3nc([nH]c23)c4n[nH]c5cc (ccc45)c6ccc(N)cc6; CN1CCN(CC1)c2cccc3c2 [nH]c(n3)c4c5ccc(cc5[nH]n4)c6ccc(cc6)N; n3nc2cc(c1ccc(N)cc1)ccc2c3c6nc5c(c(N4CCN (C)CC4)ccc5)n6 |
4-{3-[7-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline |
| 20146 |  EZW CHEMBL4444777 |
2 | C27 H18 N2 O3 | InChI=1S/C27H18N2O3/c1-17 (30)31-27-23-12-6-14-29(2 3)24-15-18-7-2-3-8-19(18) 16-25(24)32-26(27)21-9-4- 11-22-20(21)10-5-13-28-22 /h2-16H,1H3; HVSMPYIXZQQOJE-UHFFFAOYSA-N |
CC(=O)OC1=C(Oc2cc3ccccc3cc2n4cccc14)c5cc cc6ncccc56; CC(=O)OC1=C(Oc2cc3ccccc3cc2- n4c1ccc4)c5cccc6c5cccn6 |
5-(quinolin-5-yl)naphtho[2,3-b]pyrrolo[1,2-d][1,4]oxazepin-4-yl acetate |
| 20147 |  EZX |
2 | C23 H24 F N3 O | InChI=1S/C23H24FN3O/c24-1 8-8-6-16(7-9-18)22(28)5-2 -10-26-11-12-27-19(15-26) 13-17-14-25-20-3-1-4-21(2 7)23(17)20/h1,3-4,6-9,14, 19,25H,2,5,10-13,15H2/t19 -/m1/s1; QNGJKKMQTDOCDJ-LJQANCHMSA-N |
c1cc2c3c(c1)N4CCN(C[C@H]4Cc3c[nH]2)CCCC( =O)c5ccc(cc5)F; Fc1ccc(cc1)C(=O)CCCN2CCN 3[CH](C2)Cc4c[nH]c5cccc3c45; Fc1ccc(cc1) C(=O)CCCN2CCN3[C@@H](C2)Cc4c[nH]c5cccc3c 45; c1cc2c3c(c1)N4CCN(CC4Cc3c[nH]2)CCCC( =O)c5ccc(cc5)F |
1-(4-fluorophenyl)-4-[(7R)-2,5,11-triazatetracyclo[7.6.1.0^2,7.0^12,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl]butan-1-one |
| 20148 |  EZY |
0 | C9 H10 N2 O4 | InChI=1S/C9H10N2O4/c12-9( 13)6-10-5-7-3-1-2-4-8(7)1 1(14)15/h1-4,10H,5-6H2,(H ,12,13); PRJCIUDMDQNJCJ-UHFFFAOYSA-N |
c1ccc(c(c1)CNCC(=O)O)N(=O)=O; OC(=O)CNCc 1ccccc1[N](=O)=O; N(CC(=O)O)Cc1c(N(=O)=O )cccc1 |
N-[(2-nitrophenyl)methyl]glycine; 2-nitrobenzylglycine |
| 20149 |  EZZ CHEMBL4796065 |
7 | C19 H19 N3 O2 | InChI=1S/C19H19N3O2/c1-22 (2)10-16-17(13-5-3-4-6-15 (13)20-16)18-14-9-11(23)7 -8-12(14)19(24)21-18/h3-9 ,18,20,23H,10H2,1-2H3,(H, 21,24)/t18-/m0/s1; MPCMVISHWIWVIQ-SFHVURJKSA-N |
CN(C)Cc1[nH]c2ccccc2c1[C@H]3NC(=O)c4ccc( O)cc34; CN(C)Cc1[nH]c2ccccc2c1[CH]3NC(=O )c4ccc(O)cc34; CN(C)Cc1c(c2ccccc2[nH]1)C 3c4cc(ccc4C(=O)N3)O; CN(C)Cc1c(c2ccccc2[ nH]1)[C@@H]3c4cc(ccc4C(=O)N3)O |
(3~{S})-3-[2-[(dimethylamino)methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one |
| 20150 |  F DB11257 |
60 | F | InChI=1S/FH/h1H/p-1; KRHYYFGTRYWZRS-UHFFFAOYSA-M |
[F-] | FLUORIDE ION |
| 20151 |  F00 ZINC000028570769 |
3 | C17 H32 O6 | InChI=1S/C17H32O6/c1-2-3- 4-5-6-7-8-9-10-11-22-16-1 4(19)13(12-18)23-17(21)15 (16)20/h2,13-21H,1,3-12H2 /t13-,14-,15-,16+,17+/m1/ s1; YZRNUMHABGDGTN-MTSZKFMLSA-N |
C=CCCCCCCCCCO[C@H]1[C@@H]([C@H](O[C@@H]( [C@@H]1O)O)CO)O; C=CCCCCCCCCCOC1C(C(OC(C 1O)O)CO)O; OC[C@H]1O[C@H](O)[C@H](O)[C@@ H](OCCCCCCCCCC=C)[C@@H]1O; OC[CH]1O[CH]( O)[CH](O)[CH](OCCCCCCCCCC=C)[CH]1O |
(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-4-undec-10-enoxy-oxane-2,3,5-triol |
| 20152 |  F01 CHEMBL490033 ZINC000004255900 |
4 | C9 H12 F N3 O5 | InChI=1S/C9H12FN3O5/c10-3 -1-13(9(17)12-7(3)11)8-6( 16)5(15)4(2-14)18-8/h1,4- 6,8,14-16H,2H2,(H2,11,12, 17)/t4-,5-,6-,8-/m1/s1; STRZQWQNZQMHQR-UAKXSSHOSA-N |
NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](CO)[C@@H ](O)[C@H]2O; FC=1C(=NC(=O)N(C=1)C2OC(C(O )C2O)CO)N; C1=C(C(=NC(=O)N1C2C(C(C(O2)CO )O)O)N)F; NC1=NC(=O)N(C=C1F)[CH]2O[CH](C O)[CH](O)[CH]2O; C1=C(C(=NC(=O)N1[C@H]2[ C@@H]([C@@H]([C@H](O2)CO)O)O)N)F |
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-pyrimidin-2-one; 4-amino-5-fluoro-1-((2R,3S,4R,5R)-tetrahydro-3,4-dihydroxy-5-(hydroxymethyl)furan-2-yl)pyrimidin-2(1H)-one |
| 20153 |  F02 CHEMBL1358859 ZINC000002574323 |
2 | C11 H17 N3 O | InChI=1S/C11H17N3O/c1-3-1 4(4-2)10-7-5-9(6-8-10)11( 15)13-12/h5-8H,3-4,12H2,1 -2H3,(H,13,15); PUNSOBLTEWFAMJ-UHFFFAOYSA-N |
CCN(CC)c1ccc(cc1)C(=O)NN; O=C(c1ccc(N(CC )CC)cc1)NN |
4-(diethylamino)benzohydrazide |
| 20154 |  F03 CHEMBL6804 |
1 | C10 H9 N3 O2 | InChI=1S/C10H9N3O2/c1-6(1 4)11-10-12-8-5-3-2-4-7(8) 9(15)13-10/h2-5H,1H3,(H2, 11,12,13,14,15); BWXZLHNQFJAWFR-UHFFFAOYSA-N |
CC(=O)NC1=Nc2ccccc2C(=O)N1 | N-(4-OXO-3H-QUINAZOLIN-2-YL)ACETAMIDE |
| 20155 |  F04 ZINC000095921245 |
2 | C11 H12 N2 O | InChI=1S/C11H12N2O/c1-3-1 3-11(14)10-7-5-4-6-9(10)8 (2)12-13/h4-7H,3H2,1-2H3; ITVFFHLKZDWITI-UHFFFAOYSA-N |
CCN1N=C(C)c2ccccc2C1=O; CCN1C(=O)c2ccccc 2C(=N1)C |
2-ETHYL-4-METHYL-PHTHALAZIN-1-ONE |
| 20156 |  F05 CHEMBL1617729 ZINC000000127291 |
12 | C8 H8 N2 | InChI=1S/C8H8N2/c9-8-7-4- 2-1-3-6(7)5-10-8/h1-4H,5H 2,(H2,9,10); MTKKGHVQPVOXIL-UHFFFAOYSA-N |
NC1=NCc2ccccc12; c1ccc2c(c1)CN=C2N; c1cc cc2c1cnc2N |
1H-isoindol-3-amine |
| 20157 |  F06 CHEMBL1229095 ZINC000000096711 |
3 | C8 H9 Cl N2 S | InChI=1S/C8H9ClN2S/c9-7-4 -2-1-3-6(7)5-12-8(10)11/h 1-4H,5H2,(H3,10,11); SFKYKNIIEFCNBX-UHFFFAOYSA-N |
NC(=N)SCc1ccccc1Cl; Clc1ccccc1CSC(=[N@H] )N; c1ccc(c(c1)CSC(=N)N)Cl; [H]/N=C(\N)/ SCc1ccccc1Cl |
2-chlorobenzyl carbamimidothioate |
| 20158 |  F07 ZINC000000480997 |
2 | C10 H6 N2 S | InChI=1S/C10H6N2S/c1-3-11 -6-8-9(1)12-5-7-2-4-13-10 (7)8/h1-6H; GLMNZDZLAAHQOL-UHFFFAOYSA-N |
s1ccc2cnc3ccncc3c12; c1cncc2c1ncc3c2scc3 | THIENO[3,2-C][1,6]NAPHTHYRIDINE |
| 20159 |  F08 CHEMBL2431800 ZINC000044602434 |
2 | C17 H12 O4 | InChI=1S/C17H12O4/c1-20-1 7(19)12-8-6-11(7-9-12)16- 10-14(18)13-4-2-3-5-15(13 )21-16/h2-10H,1H3; BDADRHKVFGYIRW-UHFFFAOYSA-N |
O=C(OC)c3ccc(C=2Oc1ccccc1C(=O)C=2)cc3; C OC(=O)c1ccc(cc1)C2=CC(=O)c3ccccc3O2 |
methyl 4-(4-oxo-4H-chromen-2-yl)benzoate |
| 20160 |  F09 CHEMBL24563 DB03143 ZINC000001686993 |
0 | C9 H20 O | InChI=1S/C9H20O/c1-2-3-4- 5-6-7-8-9-10/h10H,2-9H2,1 H3; ZWRUINPWMLAQRD-UHFFFAOYSA-N |
CCCCCCCCCO; OCCCCCCCCC | NONAN-1-OL |
| 20161 |  F0A CHEMBL271562 ZINC000029132722 |
2 | C27 H33 N O4 | InChI=1S/C27H33NO4/c1-27- 9-8-19-20(7-6-16-13-23(29 )24(32-2)14-21(16)19)22(2 7)12-18(25(27)30)11-15-4- 3-5-17(10-15)26(28)31/h3- 5,10,13-14,18-20,22,25,29 -30H,6-9,11-12H2,1-2H3,(H 2,28,31)/t18-,19-,20+,22- ,25-,27-/m0/s1; KFWAVTMEQBIVFP-YGIHYSQOSA-N |
CC12CCC3c4cc(c(cc4CCC3C1CC(C2O)Cc5cccc(c 5)C(=O)N)O)OC; COc1cc2[CH]3CC[C]4(C)[CH] (O)[CH](C[CH]4[CH]3CCc2cc1O)Cc5cccc(c5)C (N)=O; O=C(N)c1cc(ccc1)CC4C(O)C3(CCC5c2c c(c(cc2CCC5C3C4)O)OC)C; C[C@]12CC[C@@H]3 c4cc(c(cc4CC[C@H]3[C@@H]1C[C@@H]([C@@H]2 O)Cc5cccc(c5)C(=O)N)O)OC; COc1cc2[C@H]3C C[C@]4(C)[C@@H](O)[C@H](C[C@H]4[C@@H]3CC c2cc1O)Cc5cccc(c5)C(N)=O |
3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxy-2-methoxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide |
| 20162 |  F0B CHEMBL4788500 |
1 | C33 H28 N4 O2 | InChI=1S/C33H28N4O2/c38-2 4-12-13-25-27(17-24)32(36 -33(25)39)31-26-8-4-5-9-2 8(26)35-29(31)19-34-18-22 -10-11-23-14-15-37(30(23) 16-22)20-21-6-2-1-3-7-21/ h1-17,32,34-35,38H,18-20H 2,(H,36,39)/t32-/m0/s1; ODHMZVFKZVCZOB-YTTGMZPUSA-N |
c1ccc(cc1)Cn2ccc3c2cc(cc3)CNCc4c(c5ccccc 5[nH]4)C6c7cc(ccc7C(=O)N6)O; Oc1ccc2C(=O )N[C@@H](c2c1)c3c(CNCc4ccc5ccn(Cc6ccccc6 )c5c4)[nH]c7ccccc37; c1ccc(cc1)Cn2ccc3c2 cc(cc3)CNCc4c(c5ccccc5[nH]4)[C@@H]6c7cc( ccc7C(=O)N6)O; Oc1ccc2C(=O)N[CH](c2c1)c3 c(CNCc4ccc5ccn(Cc6ccccc6)c5c4)[nH]c7cccc c37 |
(3~{S})-5-oxidanyl-3-[2-[[[1-(phenylmethyl)indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one |
| 20163 |  F0C ZINC000033506879 |
1 | C17 H21 N O | InChI=1S/C17H21NO/c1-19-1 5-8-6-13(7-9-15)12-17-16- 5-3-2-4-14(16)10-11-18-17 /h6-9H,2-5,10-12H2,1H3; IYZRINJHKVQAQC-UHFFFAOYSA-N |
COc1ccc(CC2=NCCC3=C2CCCC3)cc1; COc1ccc(c c1)CC2=NCCC3=C2CCCC3 |
1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydroisoquinoline |
| 20164 |  F0D CHEMBL2203397 ZINC000072315176 |
2 | C28 H34 Br N O2 | InChI=1S/C28H34BrNO2/c1-2 8-11-9-23-22-7-5-17(10-12 -29)13-19(22)6-8-24(23)25 (28)16-21(26(28)31)15-18- 3-2-4-20(14-18)27(30)32/h 2-5,7,13-14,21,23-26,31H, 6,8-12,15-16H2,1H3,(H2,30 ,32)/t21-,23+,24+,25-,26- ,28-/m0/s1; LSFSILMVQQMGRP-OPRSCSRJSA-N |
C[C]12CC[CH]3[CH](CCc4cc(CCBr)ccc34)[CH] 1C[CH](Cc5cccc(c5)C(N)=O)[CH]2O; CC12CCC 3c4ccc(cc4CCC3C1CC(C2O)Cc5cccc(c5)C(=O)N )CCBr; C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3 [C@@H]1C[C@@H]([C@@H]2O)Cc5cccc(c5)C(=O) N)CCBr; c1cc(CCBr)cc2c1C3C(CC2)C4C(CC3)( C(O)C(C4)Cc5cc(ccc5)C(N)=O)C; C[C@]12CC[ C@H]3[C@@H](CCc4cc(CCBr)ccc34)[C@@H]1C[C @H](Cc5cccc(c5)C(N)=O)[C@@H]2O |
3-{[(14beta,16alpha,17alpha)-3-(2-bromoethyl)-17-hydroxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide |
| 20165 |  F0E |
1 | C46 H55 N11 O5 | InChI=1S/C46H55N11O5/c58- 41(57-26-24-56(25-27-57)3 6-13-10-32(11-14-36)43-48 -18-6-19-49-43)31-55-23-1 7-34(30-55)44(59)52-35-12 -15-39-38(29-35)42(54-53- 39)33-16-22-47-40(28-33)4 5(60)50-20-7-21-51-46(61) 62-37-8-4-2-1-3-5-9-37/h6 ,10-16,18-19,22,28-29,34, 37H,1-5,7-9,17,20-21,23-2 7,30-31H2,(H,50,60)(H,51, 61)(H,52,59)(H,53,54)/t34 -/m1/s1; FWLOTDDRDKLCPO-UUWRZZSWSA-N |
c1cnc(nc1)c2ccc(cc2)N3CCN(CC3)C(=O)CN4CC [C@H](C4)C(=O)Nc5ccc6c(c5)c(n[nH]6)c7ccn c(c7)C(=O)NCCCNC(=O)OC8CCCCCCC8; c1cnc(n c1)c2ccc(cc2)N3CCN(CC3)C(=O)CN4CCC(C4)C( =O)Nc5ccc6c(c5)c(n[nH]6)c7ccnc(c7)C(=O)N CCCNC(=O)OC8CCCCCCC8; O=C(NCCCNC(=O)c1cc (ccn1)c2n[nH]c3ccc(NC(=O)[C@@H]4CCN(C4)C C(=O)N5CCN(CC5)c6ccc(cc6)c7ncccn7)cc23)O C8CCCCCCC8; O=C(NCCCNC(=O)c1cc(ccn1)c2n[ nH]c3ccc(NC(=O)[CH]4CCN(C4)CC(=O)N5CCN(C C5)c6ccc(cc6)c7ncccn7)cc23)OC8CCCCCCC8 |
cyclooctyl ~{N}-[3-[[4-[5-[[(3~{R})-1-[2-oxidanylidene-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]carbonylamino]-1~{H}-indazol-3-yl]pyridin-2-yl]carbonylamino]propyl]carbamate; HYDROXYETHYLAMINE BACE INHIBITOR |
| 20166 |  F0F CHEMBL252923 ZINC000000014037 |
1 | C15 H22 N2 O | InChI=1S/C15H22N2O/c1-3-1 7(4-2)14(18)15(10-13(15)1 1-16)12-8-6-5-7-9-12/h5-9 ,13H,3-4,10-11,16H2,1-2H3 /t13-,15+/m1/s1; GJJFMKBJSRMPLA-HIFRSBDPSA-N |
CCN(CC)C(=O)[C]1(C[CH]1CN)c2ccccc2; CCN( CC)C(=O)[C@@]1(C[C@@H]1CN)c2ccccc2; CCN( CC)C(=O)C1(CC1CN)c2ccccc2 |
(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenyl-cyclopropane-1-carboxamide |
| 20167 |  F0G |
16 | C11 H15 N2 O7 P | InChI=1S/C11H15N2O7P/c1-6 -10(14)9(4-13-7(2)11(15)1 6)8(3-12-6)5-20-21(17,18) 19/h3-4,7,14H,5H2,1-2H3,( H,15,16)(H2,17,18,19)/b13 -4+/t7-/m0/s1; UPOKXKNJCNHZTH-ASMSWWRESA-N |
n1c(c(O)c(\C=N\C(C(O)=O)C)c(COP(O)(O)=O) c1)C; Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@ H](C)C(=O)O)O; C[C@H](N=Cc1c(O)c(C)ncc1C O[P](O)(O)=O)C(O)=O; Cc1c(c(c(cn1)COP(=O )(O)O)C=NC(C)C(=O)O)O; C[CH](N=Cc1c(O)c( C)ncc1CO[P](O)(O)=O)C(O)=O |
(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-alanine; PLP-Ala |
| 20168 |  F0H |
1 | C35 H34 Cl F N6 O4 | InChI=1S/C35H34ClFN6O4/c3 6-29-12-11-25(20-30(29)37 )32(23-44)43-19-15-24(21- 33(43)45)31-14-18-39-34(4 2-31)41-27-13-17-38-26(22 -27)8-6-7-16-40-35(46)47- 28-9-4-2-1-3-5-10-28/h1-2 ,11-15,17-22,28,32,44H,3- 5,7,9-10,16,23H2,(H,40,46 )(H,38,39,41,42)/b2-1-/t2 8-,32+/m0/s1; ORLWNASDTJFKIF-ABXFUJLBSA-N |
c1cc(c(cc1[C@@H](CO)N2C=CC(=CC2=O)c3ccnc (n3)Nc4ccnc(c4)C#CCCNC(=O)O[C@@H]5CCC/C= C\CC5)F)Cl; c1cc(c(cc1C(CO)N2C=CC(=CC2=O )c3ccnc(n3)Nc4ccnc(c4)C#CCCNC(=O)OC5CCCC =CCC5)F)Cl; OC[CH](N1C=CC(=CC1=O)c2ccnc( Nc3ccnc(c3)C#CCCNC(=O)O[CH]4CCCC=CCC4)n2 )c5ccc(Cl)c(F)c5; OC[C@@H](N1C=CC(=CC1=O )c2ccnc(Nc3ccnc(c3)C#CCCNC(=O)O[C@@H]4CC C\C=C/CC4)n2)c5ccc(Cl)c(F)c5 |
[(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[4-[1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-2-oxidanylidene-pyridin-4-yl]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate |
| 20169 |  F0J ZINC000013376192 |
1 | C8 H10 O3 | InChI=1S/C8H10O3/c1-10-6- 3-4-7(9)8(5-6)11-2/h3-5,9 H,1-2H3; MNVMYTVDDOXZLS-UHFFFAOYSA-N |
COc1ccc(c(OC)c1)O; COc1ccc(c(c1)OC)O; CO c1ccc(O)c(OC)c1 |
2,4-dimethoxyphenol |
| 20170 |  F0K CHEMBL4750445 |
2 | C31 H28 N6 O2 | InChI=1S/C31H28N6O2/c1-36 -16-21(33-18-36)17-37-11- 10-20-7-6-19(12-28(20)37) 14-32-15-27-29(24-4-2-3-5 -26(24)34-27)30-25-13-22( 38)8-9-23(25)31(39)35-30/ h2-13,16,18,30,32,34,38H, 14-15,17H2,1H3,(H,35,39)/ t30-/m0/s1; JYEQLXOWWLNVDX-PMERELPUSA-N |
Cn1cc(nc1)Cn2ccc3c2cc(cc3)CNCc4c(c5ccccc 5[nH]4)C6c7cc(ccc7C(=O)N6)O; Cn1cnc(Cn2c cc3ccc(CNCc4[nH]c5ccccc5c4[CH]6NC(=O)c7c cc(O)cc67)cc23)c1; Cn1cc(nc1)Cn2ccc3c2cc (cc3)CNCc4c(c5ccccc5[nH]4)[C@@H]6c7cc(cc c7C(=O)N6)O; Cn1cnc(Cn2ccc3ccc(CNCc4[nH] c5ccccc5c4[C@H]6NC(=O)c7ccc(O)cc67)cc23) c1 |
(3~{S})-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one |
| 20171 |  F0L |
2 | C42 H44 N4 Ni O16 | InChI=1S/C42H46N4O16.Ni/c 1-41(17-39(59)60)23(5-9-3 5(51)52)29-14-27-21(11-37 (55)56)19(3-7-33(47)48)25 (43-27)13-26-20(4-8-34(49 )50)22(12-38(57)58)28(44- 26)15-31-42(2,18-40(61)62 )24(6-10-36(53)54)30(46-3 1)16-32(41)45-29;/h13-16, 23-24H,3-12,17-18H2,1-2H3 ,(H10,43,44,45,46,47,48,4 9,50,51,52,53,54,55,56,57 ,58,59,60,61,62);/q;+4/p- 2/t23-,24-,41+,42+;/m1./s 1; MENOACMQLVBAQR-QIISWYHFSA-L |
C[C@@]1([C@@H](C2=[N]3C1=Cc4c(c(c5n4[Ni+ 2]36[N]7=C(C=C8N6C(=C2)[C@@]([C@@H]8CCC( =O)O)(C)CC(=O)O)C(=C(C7=C5)CCC(=O)O)CC(= O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O; C [C]1(CC(O)=O)[CH](CCC(O)=O)C2=NC1=Cc3n4[ Ni++][N]5C(=CC6=NC(=Cc4c(CCC(O)=O)c3CC(O )=O)C(=C6CC(O)=O)CCC(O)=O)[CH](CCC(O)=O) [C](C)(CC(O)=O)C5=C2; CC1(C(C2=[N]3C1=Cc 4c(c(c5n4[Ni+2]36[N]7=C(C=C8N6C(=C2)C(C8 CCC(=O)O)(C)CC(=O)O)C(=C(C7=C5)CCC(=O)O) CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O) O; C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=NC1= Cc3n4[Ni++][N@]5C(=CC6=NC(=Cc4c(CCC(O)=O )c3CC(O)=O)C(=C6CC(O)=O)CCC(O)=O)[C@@H]( CCC(O)=O)[C@](C)(CC(O)=O)C5=C2 |
nickel-sirohydrochlorin |
| 20172 |  F0M ZINC000036072255 |
1 | C7 H7 N O4 | InChI=1S/C7H7NO4/c1-12-7- 4-5(8(10)11)2-3-6(7)9/h2- 4,9H,1H3; IZLVFLOBTPURLP-UHFFFAOYSA-N |
COc1cc(ccc1O)N(=O)=O; COc1cc(ccc1O)[N](= O)=O; COc1c(O)ccc(c1)N(=O)=O |
2-methoxy-4-nitrophenol; 4-Nitroguaiacol |
| 20173 |  F0N |
2 | C20 H19 N3 O | InChI=1S/C20H19N3O/c24-20 -13-7-2-1-6-12(13)18(23-2 0)17-14-8-3-4-9-15(14)22- 19(17)16-10-5-11-21-16/h1 -4,6-9,16,18,21-22H,5,10- 11H2,(H,23,24)/t16-,18+/m 1/s1; ZSGGJAFOTVJSHX-AEFFLSMTSA-N |
c1ccc2c(c1)c(c([nH]2)[C@H]3CCCN3)[C@@H]4 c5ccccc5C(=O)N4; O=C1N[CH](c2ccccc12)c3c ([nH]c4ccccc34)[CH]5CCCN5; O=C1N[C@@H](c 2ccccc12)c3c([nH]c4ccccc34)[C@H]5CCCN5; c1ccc2c(c1)c(c([nH]2)C3CCCN3)C4c5ccccc5C (=O)N4 |
(3~{S})-3-[2-[(2~{R})-pyrrolidin-2-yl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one |
| 20174 |  F0O CHEMBL2228305 ZINC000001394516 |
2 | C4 H2 Cl N O2 S | InChI=1S/C4H2ClNO2S/c5-4- 6-1-2(9-4)3(7)8/h1H,(H,7, 8); HNJOKQPEJIWTRF-UHFFFAOYSA-N |
c1c(sc(n1)Cl)C(=O)O; OC(=O)c1sc(Cl)nc1 | 2-chloranyl-1,3-thiazole-5-carboxylic acid |
| 20175 |  F0P CHEMBL4067973 |
4 | C24 H32 N8 O6 | InChI=1S/C24H32N8O6/c25-1 5(24(36)37)5-2-7-31(8-6-1 3-3-1-4-14(9-13)21(27)35) 10-16-18(33)19(34)23(38-1 6)32-12-30-17-20(26)28-11 -29-22(17)32/h1,3-4,9,11- 12,15-16,18-19,23,33-34H, 2,5-8,10,25H2,(H2,27,35)( H,36,37)(H2,26,28,29)/t15 -,16+,18+,19+,23+/m0/s1; HSCPXDPGPWYINM-NMNPZVDOSA-N |
c1cc(cc(c1)C(=O)N)CCN(CCC[C@@H](C(=O)O)N )C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3n cnc4N)O)O; N[C@@H](CCCN(CCc1cccc(c1)C(N) =O)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4 c(N)ncnc34)C(O)=O; c1cc(cc(c1)C(=O)N)CCN (CCCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4 N)O)O; c12ncnc(c1ncn2C3OC(C(C3O)O)CN(CCC C(N)C(O)=O)CCc4cccc(C(N)=O)c4)N; N[CH](C CCN(CCc1cccc(c1)C(N)=O)C[CH]2O[CH]([CH]( O)[CH]2O)n3cnc4c(N)ncnc34)C(O)=O |
(2~{S})-5-[2-(3-aminocarbonylphenyl)ethyl-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]amino]-2-azanyl-pentanoic acid |
| 20176 |  F0Q |
1 | C23 H27 Br N8 O2 | InChI=1S/C23H27BrN8O2/c1- 30-28-21(27-29-30)15-31(1 4-16-8-10-17(25)11-9-16)2 3(34)26-13-22(33)32-12-4- 7-20(32)18-5-2-3-6-19(18) 24/h2-3,5-6,8-11,20H,4,7, 12-15,25H2,1H3,(H,26,34)/ t20-/m1/s1; DZZMUGFFAZZVFF-HXUWFJFHSA-N |
Cn1nnc(CN(Cc2ccc(N)cc2)C(=O)NCC(=O)N3CCC [C@@H]3c4ccccc4Br)n1; Cn1nnc(CN(Cc2ccc(N )cc2)C(=O)NCC(=O)N3CCC[CH]3c4ccccc4Br)n1 ; Cn1nc(nn1)CN(Cc2ccc(cc2)N)C(=O)NCC(=O) N3CCCC3c4ccccc4Br; Cn1nc(nn1)CN(Cc2ccc(c c2)N)C(=O)NCC(=O)N3CCC[C@@H]3c4ccccc4Br |
1-[(4-aminophenyl)methyl]-3-[2-[(2~{R})-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-1-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]urea |
| 20177 |  F0R CHEMBL1363533 ZINC000008683551 |
1 | C13 H14 N2 O S | InChI=1S/C13H14N2OS/c1-10 -5-2-3-7-12(10)15-13(17)1 4-9-11-6-4-8-16-11/h2-8H, 9H2,1H3,(H2,14,15,17); MHRQBOZRJSWRDY-UHFFFAOYSA-N |
Cc1ccccc1NC(=S)NCc2ccco2; Cc1ccccc1NC(=S )NCc2occc2 |
1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea |
| 20178 |  F0S ZINC000584905542 |
1 | C29 H27 F N6 O5 | InChI=1S/C29H27FN6O5/c1-1 5-25(28(38)34-18-8-10-22- 17(11-18)13-32-36-22)26(3 5-29(39)33-15)16-7-9-21(3 0)19(12-16)27(37)31-14-20 -23(40-2)5-4-6-24(20)41-3 /h4-13,26H,14H2,1-3H3,(H, 31,37)(H,32,36)(H,34,38)( H2,33,35,39)/t26-/m0/s1; KQJWWWZXJNOLQF-SANMLTNESA-N |
CC1=C([C@@H](NC(=O)N1)c2ccc(c(c2)C(=O)NC c3c(cccc3OC)OC)F)C(=O)Nc4ccc5c(c4)cn[nH] 5; COc1cccc(OC)c1CNC(=O)c2cc(ccc2F)[C@@H ]3NC(=O)NC(=C3C(=O)Nc4ccc5[nH]ncc5c4)C; COc1cccc(OC)c1CNC(=O)c2cc(ccc2F)[CH]3NC( =O)NC(=C3C(=O)Nc4ccc5[nH]ncc5c4)C; CC1=C (C(NC(=O)N1)c2ccc(c(c2)C(=O)NCc3c(cccc3O C)OC)F)C(=O)Nc4ccc5c(c4)cn[nH]5 |
(4~{S})-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide |
| 20179 |  F0T |
1 | C16 H23 N3 O3 | InChI=1S/C16H23N3O3/c1-2- 22-15(20)9-18-16(21)19(10 -12-3-4-12)11-13-5-7-14(1 7)8-6-13/h5-8,12H,2-4,9-1 1,17H2,1H3,(H,18,21); PBAIODNVOMWARE-UHFFFAOYSA-N |
CCOC(=O)CNC(=O)N(Cc1ccc(cc1)N)CC2CC2; CC OC(=O)CNC(=O)N(CC1CC1)Cc2ccc(N)cc2 |
ethyl 2-[[(4-aminophenyl)methyl-(cyclopropylmethyl)carbamoyl]amino]ethanoate |
| 20180 |  F0U CHEMBL399318 ZINC000028956875 |
12 | C18 H14 Br Cl2 N5 O2 | InChI=1S/C18H14BrCl2N5O2/ c1-9-6-10(20)7-11(17(27)2 2-2)15(9)24-18(28)13-8-14 (19)25-26(13)16-12(21)4-3 -5-23-16/h3-8H,1-2H3,(H,2 2,27)(H,24,28); PSOVNZZNOMJUBI-UHFFFAOYSA-N |
Cc1cc(cc(c1NC(=O)c2cc(nn2c3c(cccn3)Cl)Br )C(=O)NC)Cl; CNC(=O)c1cc(Cl)cc(C)c1NC(=O )c2cc(Br)nn2c3ncccc3Cl |
5-bromanyl-N-[4-chloranyl-2-methyl-6-(methylcarbamoyl)phenyl]-2-(3-chloranylpyridin-2-yl)pyrazole-3-carboxamide |
| 20181 |  F0V |
1 | C20 H19 Cl N5 | InChI=1S/C20H18ClN5/c1-13 -8-9-16(12-17(13)21)23-19 -10-14(2)22-20-24-18(25-2 6(19)20)11-15-6-4-3-5-7-1 5/h3-10,12H,11H2,1-2H3,(H ,22,23,24,25)/p+1; QGHMESXINCFELP-UHFFFAOYSA-O |
c1(c(Cl)cc(cc1)Nc4[n+]3c(nc(Cc2ccccc2)n3 )nc(C)c4)C; Cc1cc(Nc2ccc(C)c(Cl)c2)[n+]3 nc(Cc4ccccc4)[nH]c3n1; Cc1ccc(cc1Cl)Nc2c c(nc3[n+]2nc([nH]3)Cc4ccccc4)C |
2-benzyl-7-[(3-chloro-4-methylphenyl)amino]-5-methyl-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium |
| 20182 |  F0W |
1 | C15 H21 N7 O3 | InChI=1S/C15H21N7O3/c1-3- 25-14(23)8-17-15(24)22(10 -13-18-20-21(2)19-13)9-11 -4-6-12(16)7-5-11/h4-7H,3 ,8-10,16H2,1-2H3,(H,17,24 ); NVGCFZKHSYMFIM-UHFFFAOYSA-N |
CCOC(=O)CNC(=O)N(Cc1ccc(N)cc1)Cc2nnn(C)n 2; CCOC(=O)CNC(=O)N(Cc1ccc(cc1)N)Cc2nnn( n2)C |
ethyl 2-[[(4-aminophenyl)methyl-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]carbamoyl]amino]ethanoate |
| 20183 |  F0X |
5 | C42 H44 Co N4 O16 | InChI=1S/C42H46N4O16.Co/c 1-41(17-39(59)60)23(5-9-3 5(51)52)29-14-27-21(11-37 (55)56)19(3-7-33(47)48)25 (43-27)13-26-20(4-8-34(49 )50)22(12-38(57)58)28(44- 26)15-31-42(2,18-40(61)62 )24(6-10-36(53)54)30(46-3 1)16-32(41)45-29;/h13-16, 23-24H,3-12,17-18H2,1-2H3 ,(H10,43,44,45,46,47,48,4 9,50,51,52,53,54,55,56,57 ,58,59,60,61,62);/q;+4/p- 2/t23-,24-,41+,42+;/m1./s 1; RDAZHPPNZOKNBE-QIISWYHFSA-L |
C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=NC1=Cc3 n4[Co++][N@@]5C(=CC6=NC(=Cc4c(CCC(O)=O)c 3CC(O)=O)C(=C6CC(O)=O)CCC(O)=O)[C@@H](CC C(O)=O)[C@](C)(CC(O)=O)C5=C2; C[C@@]1([C @@H](C2=[N]3C1=Cc4c(c(c5n4[Co+2]36[N]7=C (C=C8N6C(=C2)[C@@]([C@@H]8CCC(=O)O)(C)CC (=O)O)C(=C(C7=C5)CCC(=O)O)CC(=O)O)CCC(=O )O)CC(=O)O)CCC(=O)O)CC(=O)O; CC1(C(C2=[N ]3C1=Cc4c(c(c5n4[Co+2]36[N]7=C(C=C8N6C(= C2)C(C8CCC(=O)O)(C)CC(=O)O)C(=C(C7=C5)CC C(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O )CC(=O)O; C[C]1(CC(O)=O)[CH](CCC(O)=O)C2 =NC1=Cc3n4[Co++][N]5C(=CC6=NC(=Cc4c(CCC( O)=O)c3CC(O)=O)C(=C6CC(O)=O)CCC(O)=O)[CH ](CCC(O)=O)[C](C)(CC(O)=O)C5=C2 |
cobalt-sirohydrochlorin |
| 20184 |  F0Y CHEMBL4062786 |
2 | C24 H28 N6 O2 | InChI=1S/C24H28N6O2/c1-16 -6-7-21-22(26-16)29-23(28 -21)27-20(8-11-25)19-5-3- 4-18(15-19)14-17-9-12-30( 13-10-17)24(31)32-2/h3-7, 15,17,20H,8-10,12-14H2,1- 2H3,(H2,26,27,28,29)/t20- /m1/s1; NAKOGAFXAQIHDB-HXUWFJFHSA-N |
COC(=O)N1CCC(CC1)Cc2cccc(c2)[C@@H](CC#N) Nc3[nH]c4nc(C)ccc4n3; C(=O)(N1CCC(CC1)Cc 4cc(C(Nc2nc3c(n2)ccc(n3)C)CC#N)ccc4)OC; Cc1ccc2c(n1)[nH]c(n2)N[C@H](CC#N)c3cccc( c3)CC4CCN(CC4)C(=O)OC; Cc1ccc2c(n1)[nH]c (n2)NC(CC#N)c3cccc(c3)CC4CCN(CC4)C(=O)OC ; COC(=O)N1CCC(CC1)Cc2cccc(c2)[CH](CC#N) Nc3[nH]c4nc(C)ccc4n3 |
methyl 4-[(3-{(1R)-2-cyano-1-[(5-methyl-3H-imidazo[4,5-b]pyridin-2-yl)amino]ethyl}phenyl)methyl]piperidine-1-carboxylate |
| 20185 |  F0Z CHEMBL3974304 ZINC000000168927 |
6 | C10 H12 N2 S | InChI=1S/C10H12N2S/c13-9- 5-2-1-4-8(9)10-11-6-3-7-1 2-10/h1-2,4-5,13H,3,6-7H2 ,(H,11,12); DUHDUYRXLGSMLQ-UHFFFAOYSA-N |
c1ccc(c(c1)C2=NCCCN2)S; Sc1ccccc1C2=NCCC N2 |
2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzenethiol |
| 20186 |  F10 CHEMBL226471 DB07728 ZINC000016052794 |
2 | C18 H14 F N3 O | InChI=1S/C18H14FN3O/c19-1 4-4-2-1-3-12(14)17-9-11(5 -7-20-17)16-10-13-15(22-1 6)6-8-21-18(13)23/h1-5,7, 9-10,22H,6,8H2,(H,21,23); XJJYJNMNYDNXNO-UHFFFAOYSA-N |
Fc1ccccc1c4nccc(c3cc2C(=O)NCCc2n3)c4; c1 ccc(c(c1)c2cc(ccn2)c3cc4c([nH]3)CCNC4=O) F; Fc1ccccc1c2cc(ccn2)c3[nH]c4CCNC(=O)c4 c3 |
2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE |
| 20187 |  F11 CHEMBL179732 |
1 | C31 H36 N4 | InChI=1S/C31H36N4/c1(10-2 0-32-30-22-12-2-6-16-26(2 2)34-27-17-7-3-13-23(27)3 0)11-21-33-31-24-14-4-8-1 8-28(24)35-29-19-9-5-15-2 5(29)31/h2,4,6,8,12,14,16 ,18H,1,3,5,7,9-11,13,15,1 7,19-21H2,(H,32,34)(H,33, 35); NECDJQNRWSICKG-UHFFFAOYSA-N |
C(CCNc1c2CCCCc2nc3ccccc13)CCNc4c5CCCCc5n c6ccccc46; n2c1c(cccc1)c(c3c2CCCC3)NCCCC CNc4c6c(nc5c4CCCC5)cccc6; c1ccc2c(c1)c(c 3c(n2)CCCC3)NCCCCCNc4c5ccccc5nc6c4CCCC6 |
N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-YLPENTANE-1,5-DIAMINE |
| 20188 |  F12 CHEMBL1213612 ZINC000001389744 |
9 | C7 H7 N O3 S | InChI=1S/C7H7NO3S/c1-4(9) 8-6-5(7(10)11)2-3-12-6/h2 -3H,1H3,(H,8,9)(H,10,11); RCEBHKDQZCVBTC-UHFFFAOYSA-N |
O=C(O)c1c(scc1)NC(=O)C; CC(=O)Nc1sccc1C( O)=O; CC(=O)Nc1c(ccs1)C(=O)O |
2-(ACETYLAMINO)THIOPHENE-3-CARBOXYLIC ACID |
| 20189 |  F13 CHEMBL1213447 DB07729 ZINC000006742509 |
4 | C14 H10 F N5 O | InChI=1S/C14H10FN5O/c15-1 1-5-1-4-10(7-11)14(21)16- 12-6-2-3-9(8-12)13-17-19- 20-18-13/h1-8H,(H,16,21)( H,17,18,19,20); GAKOBKPDJJGRIL-UHFFFAOYSA-N |
Fc1cccc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3; F c1cccc(c1)C(=O)Nc2cccc(c2)c3nnnn3; c1cc( cc(c1)NC(=O)c2cccc(c2)F)c3[nH]nnn3 |
3-fluoro-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide |
| 20190 |  F14 |
2 | C21 H21 N5 O3 | InChI=1S/C21H21N5O3/c1-13 -11-19(27)26-21(22-13)24- 20(25-26)23-14(2)15-5-4-6 -18(12-15)29-17-9-7-16(28 -3)8-10-17/h4-10,12,14H,1 1H2,1-3H3,(H,23,25)/t14-/ m1/s1; URYYGXLOJAHXGW-CQSZACIVSA-N |
CC1=Nc2nc(nn2C(=O)C1)NC(C)c3cccc(c3)Oc4c cc(cc4)OC; COc1ccc(Oc2cccc(c2)[C@@H](C)N c3nn4C(=O)CC(=Nc4n3)C)cc1; c1(ccc(cc1)Oc 4cc(C(Nc3nc2N=C(CC(=O)n2n3)C)C)ccc4)OC; COc1ccc(Oc2cccc(c2)[CH](C)Nc3nn4C(=O)CC( =Nc4n3)C)cc1; CC1=Nc2nc(nn2C(=O)C1)N[C@H ](C)c3cccc(c3)Oc4ccc(cc4)OC |
2-({(1R)-1-[3-(4-methoxyphenoxy)phenyl]ethyl}amino)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one |
| 20191 |  F15 CHEMBL460025 ZINC000030731069 |
15 | C15 H30 O2 | InChI=1S/C15H30O2/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15(16)17/h2-14H2,1H3,(H ,16,17); WQEPLUUGTLDZJY-UHFFFAOYSA-N |
CCCCCCCCCCCCCCC(=O)O; CCCCCCCCCCCCCCC(O) =O; O=C(O)CCCCCCCCCCCCCC |
PENTADECANOIC ACID |
| 20192 |  F16 DB07730 |
1 | C9 H7 N O4 S | InChI=1S/C9H7NO4S/c11-7-3 -1-2-6(4-7)8-5-9(12)10-15 (8,13)14/h1-5,11H,(H,10,1 2); FJABEDRGNJSWCC-UHFFFAOYSA-N |
O=C2C=C(c1cccc(O)c1)S(=O)(=O)N2; c1cc(cc (c1)O)C2=CC(=O)NS2(=O)=O; Oc1cccc(c1)C2= CC(=O)N[S]2(=O)=O |
5-(3-HYDROXYPHENYL)ISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE |
| 20193 |  F17 ZINC000038444140 |
1 | C32 H29 N5 O9 S2 | InChI=1S/C32H29N5O9S2/c33 -31(41)24(14-20-6-10-22(1 1-7-20)26-17-29(39)36-47( 26,43)44)35-32(42)25(15-1 9-4-2-1-3-5-19)34-28(38)1 6-21-8-12-23(13-9-21)27-1 8-30(40)37-48(27,45)46/h1 -13,17-18,24-25H,14-16H2, (H2,33,41)(H,34,38)(H,35, 42)(H,36,39)(H,37,40)/t24 -,25-/m0/s1; UFODMKCMIALWNE-DQEYMECFSA-N |
NC(=O)[CH](Cc1ccc(cc1)C2=CC(=O)N[S]2(=O) =O)NC(=O)[CH](Cc3ccccc3)NC(=O)Cc4ccc(cc4 )C5=CC(=O)N[S]5(=O)=O; NC(=O)[C@H](Cc1cc c(cc1)C2=CC(=O)N[S]2(=O)=O)NC(=O)[C@H](C c3ccccc3)NC(=O)Cc4ccc(cc4)C5=CC(=O)N[S]5 (=O)=O; O=C5C=C(c1ccc(cc1)CC(=O)NC(C(=O) NC(C(=O)N)Cc3ccc(C2=CC(=O)NS2(=O)=O)cc3) Cc4ccccc4)S(=O)(=O)N5; c1ccc(cc1)C[C@@H] (C(=O)N[C@@H](Cc2ccc(cc2)C3=CC(=O)NS3(=O )=O)C(=O)N)NC(=O)Cc4ccc(cc4)C5=CC(=O)NS5 (=O)=O; c1ccc(cc1)CC(C(=O)NC(Cc2ccc(cc2) C3=CC(=O)NS3(=O)=O)C(=O)N)NC(=O)Cc4ccc(c c4)C5=CC(=O)NS5(=O)=O |
N-{[4-(1,1-DIOXIDO-3-OXO-2,3-DIHYDROISOTHIAZOL-5-YL)PHENYL]ACETYL}-L-PHENYLALANYL-4-(1,1-DIOXIDO-3-OXO-2,3-DIHYDROISOTHIAZOL-5-YL)-L-PHENYLALANINAMIDE; ISOTHIAZOLIDANONE ANALOGUE |
| 20194 |  F18 ZINC000100424605 |
5 | C9 H10 N6 O | InChI=1S/C9H10N6O/c10-8-7 (9(11)15-14-8)13-12-5-1-3 -6(16)4-2-5/h1-4,16H,(H5, 10,11,14,15)/b13-12-; AYZRKFOEZQBUEA-SEYXRHQNSA-N |
c1cc(ccc1N=Nc2c([nH]nc2N)N)O; c1cc(ccc1/ N=N\c2c([nH]nc2N)N)O; Nc1[nH]nc(N)c1N=Nc 2ccc(O)cc2; N(=N\c1c(nnc1N)N)\c2ccc(O)cc 2 |
4-[(E)-(3,5-DIAMINO-1H-PYRAZOL-4-YL)DIAZENYL]PHENOL; CAN508 |
| 20195 |  F19 DB07732 ZINC000016051903 |
2 | C12 H14 N O6 P S | InChI=1S/C12H14NO6PS/c14- 20(15,16)19-8-7-13-21(17, 18)12-6-5-10-3-1-2-4-11(1 0)9-12/h1-6,9,13H,7-8H2,( H2,14,15,16); FCROUVVWZFPGFM-UHFFFAOYSA-N |
O[P](O)(=O)OCCN[S](=O)(=O)c1ccc2ccccc2c1 ; O=P(O)(O)OCCNS(=O)(=O)c2ccc1c(cccc1)c2 ; c1ccc2cc(ccc2c1)S(=O)(=O)NCCOP(=O)(O)O |
2-[(2-NAPHTHYLSULFONYL)AMINO]ETHYL DIHYDROGEN PHOSPHATE |
| 20196 |  F1A ZINC000000185211 |
4 | C9 H13 N O2 S | InChI=1S/C9H13NO2S/c1-6-4 -7(2)9(8(3)5-6)13(10,11)1 2/h4-5H,1-3H3,(H2,10,11,1 2); YECJUZIGFPJWGQ-UHFFFAOYSA-N |
Cc1cc(C)c(c(C)c1)[S](N)(=O)=O; Cc1cc(c(c (c1)C)S(=O)(=O)N)C; O=S(=O)(N)c1c(cc(cc1 C)C)C |
2,4,6-trimethylbenzenesulfonamide |
| 20197 |  F1B |
2 | C23 H25 N3 O2 | InChI=1S/C23H25N3O2/c1-15 (27)17-8-9-20-19(14-17)21 (23(28)25-20)22(16-6-4-3- 5-7-16)24-18-10-12-26(2)1 3-11-18/h3-9,14,18,24H,10 -13H2,1-2H3,(H,25,28)/b22 -21-; WPYXXIHXRUGCDD-DQRAZIAOSA-N |
CN1CCC(CC1)NC(c2ccccc2)=C3C(=O)Nc4ccc(cc 34)C(C)=O; CC(=O)c1ccc2c(c1)C(=C(c3ccccc 3)NC4CCN(CC4)C)C(=O)N2; CC(=O)c1ccc2c(c1 )/C(=C(\c3ccccc3)/NC4CCN(CC4)C)/C(=O)N2; CN1CCC(CC1)NC(/c2ccccc2)=C3\C(=O)Nc4ccc (cc34)C(C)=O |
(3~{Z})-5-ethanoyl-3-[[(1-methylpiperidin-4-yl)amino]-phenyl-methylidene]-1~{H}-indol-2-one |
| 20198 |  F1C |
2 | C23 H20 N2 O4 | InChI=1S/C23H20N2O4/c1-14 (26)24-21-7-3-5-16(12-21) 18-9-19(11-20(10-18)23(28 )29)17-6-4-8-22(13-17)25- 15(2)27/h3-13H,1-2H3,(H,2 4,26)(H,25,27)(H,28,29); LLQUGHILDVUZIW-UHFFFAOYSA-N |
CC(=O)Nc1cccc(c1)c2cc(cc(c2)c3cccc(NC(C) =O)c3)C(O)=O; CC(=O)Nc1cccc(c1)c2cc(cc(c 2)C(=O)O)c3cccc(c3)NC(=O)C |
3,5-bis(3-acetamidophenyl)benzoic acid |
| 20199 |  F1D |
2 | C22 H25 N7 O4 | InChI=1S/C22H25N7O4/c1-14 -12-19(30)29-21(24-14)26- 20(27-29)25-18(6-9-23)15- 4-3-5-17(13-15)33-16-7-10 -28(11-8-16)22(31)32-2/h3 -5,13,16,18H,6-8,10-12H2, 1-2H3,(H,25,27)/t18-/m1/s 1; BAVCOKCQUYWPLU-GOSISDBHSA-N |
CC1=Nc2nc(nn2C(=O)C1)NC(CC#N)c3cccc(c3)O C4CCN(CC4)C(=O)OC; CC1=Nc2nc(nn2C(=O)C1) N[C@H](CC#N)c3cccc(c3)OC4CCN(CC4)C(=O)OC ; C(=O)(N4CCC(Oc3cc(C(Nc1nn2C(=O)CC(=Nc2 n1)C)CC#N)ccc3)CC4)OC; COC(=O)N1CCC(CC1) Oc2cccc(c2)[CH](CC#N)Nc3nn4C(=O)CC(=Nc4n 3)C; COC(=O)N1CCC(CC1)Oc2cccc(c2)[C@@H]( CC#N)Nc3nn4C(=O)CC(=Nc4n3)C |
methyl 4-(3-{(1R)-2-cyano-1-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]ethyl}phenoxy)piperidine-1-carboxylate |
| 20200 |  F1E |
1 | C16 H22 N6 O3 | InChI=1S/C16H22N6O3/c1-3- 25-15(23)8-18-16(24)22(11 -14-10-21(2)20-19-14)9-12 -4-6-13(17)7-5-12/h4-7,10 H,3,8-9,11,17H2,1-2H3,(H, 18,24); GPGRCPHGBRLBEI-UHFFFAOYSA-N |
CCOC(=O)CNC(=O)N(Cc1ccc(N)cc1)Cc2cn(C)nn 2; CCOC(=O)CNC(=O)N(Cc1ccc(cc1)N)Cc2cn(n n2)C |
ethyl 2-[[(4-aminophenyl)methyl-[(1-methyl-1,2,3-triazol-4-yl)methyl]carbamoyl]amino]ethanoate |