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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 29401 |  J88 CHEMBL549385 DB08015 ZINC000039262491 |
1 | C23 H17 F N2 O4 | InChI=1S/C23H17FN2O4/c24- 17-9-15(22-16(10-17)12-29 -13-30-22)11-26-19-8-4-7- 18(14-5-2-1-3-6-14)20(19) 21(25-28)23(26)27/h1-10,2 8H,11-13H2/b25-21-; SZYREAUDQRVVLV-DAFNUICNSA-N |
O\N=C1/C(=O)N(Cc2cc(F)cc3COCOc23)c4cccc( c5ccccc5)c14; O=C3C(=N\O)/c2c(c1ccccc1)c ccc2N3Cc5cc(F)cc4c5OCOC4; ON=C1C(=O)N(Cc 2cc(F)cc3COCOc23)c4cccc(c5ccccc5)c14; c1 ccc(cc1)c2cccc3c2C(=NO)C(=O)N3Cc4cc(cc5c 4OCOC5)F; c1ccc(cc1)c2cccc3c2/C(=N/O)/C( =O)N3Cc4cc(cc5c4OCOC5)F |
(3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-phenyl-1H-indole-2,3-dione 3-oxime |
| 29402 |  J89 CHEMBL366208 ZINC000014163159 |
4 | C19 H34 N O5 P | InChI=1S/C19H34NO5P/c1-2- 3-4-5-6-7-8-17-9-11-18(12 -10-17)13-14-19(20,15-21) 16-25-26(22,23)24/h9-12,2 1H,2-8,13-16,20H2,1H3,(H2 ,22,23,24)/t19-/m0/s1; LRFKWQGGENFBFO-IBGZPJMESA-N |
CCCCCCCCc1ccc(cc1)CC[C@](CO)(COP(=O)(O)O )N; CCCCCCCCc1ccc(CC[C](N)(CO)CO[P](O)(O )=O)cc1; CCCCCCCCc1ccc(cc1)CCC(CO)(COP(= O)(O)O)N; CCCCCCCCc1ccc(CC[C@](N)(CO)CO[ P](O)(O)=O)cc1 |
(2~{S})-2-azanyl-4-(4-octylphenyl)-2-[[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxymethyl]butan-1-ol |
| 29403 |  J8A CHEMBL5647357 |
2 | C29 H27 F3 N6 O2 S | InChI=1S/C29H27F3N6O2S/c3 0-29(31,32)22-15-21(7-6-2 0(22)16-38-12-10-33-11-13 -38)34-26(40)19-3-1-2-18( 14-19)23-8-9-24-27(35-23) 41-28(36-24)37-25(39)17-4 -5-17/h1-3,6-9,14-15,17,3 3H,4-5,10-13,16H2,(H,34,4 0)(H,36,37,39); BBTDRPBKISKELY-UHFFFAOYSA-N |
c1cc(cc(c1)C(=O)Nc2ccc(c(c2)C(F)(F)F)CN3 CCNCC3)c4ccc5c(n4)sc(n5)NC(=O)C6CC6; c1c c(cc(c1)C(Nc3ccc(CN2CCNCC2)c(c3)C(F)(F)F )=O)c5ccc6nc(NC(=O)C4CC4)sc6n5; FC(F)(F) c1cc(NC(=O)c2cccc(c2)c3ccc4nc(NC(=O)C5CC 5)sc4n3)ccc1CN6CCNCC6 |
3-{2-[(cyclopropanecarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide |
| 29404 |  J8B |
1 | Mo8 O26 | InChI=1S/8Mo.14H2O.12O/h; ;;;;;;;14*1H2;;;;;;;;;;;; /q2*+1;6*+2;;;;;;;;;;;;;; ;;;;;;;;;;;;/p-14; VDJFCWAFEZEUOL-UHFFFAOYSA-A |
[O][Mo]12(O[Mo]34(O1[Mo]56(O2[Mo]78(O59[ Mo]1(O7)(O[Mo]2(O1[Mo]91(O8)(O2[Mo](O13) (O6)(O4)([O])[O])[O])([O])[O])([O])[O])( [O])[O])[O])([O])[O])[O]; O.O.O.O.O.O.O. O.O.O.O.O.O.O.[Mo]O[Mo]12O[Mo]34O[Mo]5O[ Mo]6O[Mo]7(O6)O[Mo](O5)[O]13[Mo](O7)(O2) O4 |
Molybdate cluster |
| 29405 |  J8C CHEMBL2336071 DB12371 ZINC000006717453 |
4 | C29 H35 F3 N2 O3 | InChI=1S/C29H35F3N2O3/c1- 3-21-14-23(10-11-24(21)15 -34-16-25(17-34)28(35)36) 19(2)33-37-18-20-9-12-26( 22-7-5-4-6-8-22)27(13-20) 29(30,31)32/h9-14,22,25H, 3-8,15-18H2,1-2H3,(H,35,3 6)/b33-19+; KIHYPELVXPAIDH-HNSNBQBZSA-N |
CCc1cc(ccc1CN2CC(C2)C(O)=O)C(C)=NOCc3ccc (C4CCCCC4)c(c3)C(F)(F)F; CCc1cc(ccc1CN2C C(C2)C(=O)O)C(=NOCc3ccc(c(c3)C(F)(F)F)C4 CCCCC4)C; CCc1cc(ccc1CN2CC(C2)C(=O)O)/C( =N/OCc3ccc(c(c3)C(F)(F)F)C4CCCCC4)/C; CC c1cc(ccc1CN2CC(C2)C(O)=O)/C(C)=N/OCc3ccc (C4CCCCC4)c(c3)C(F)(F)F |
1-[[4-[(~{E})-~{N}-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-~{C}-methyl-carbonimidoyl]-2-ethyl-phenyl]methyl]azetidine-3-carboxylic acid |
| 29406 |  J8D CHEMBL90568 DB11259 ZINC000005733652 |
1 | C16 H12 O6 | InChI=1S/C16H12O6/c1-21-1 3-3-2-8(4-10(13)18)14-7-1 2(20)16-11(19)5-9(17)6-15 (16)22-14/h2-7,17-19H,1H3; MBNGWHIJMBWFHU-UHFFFAOYSA-N |
COc1ccc(cc1O)C2=CC(=O)c3c(cc(cc3O2)O)O; COc1c(O)cc(cc1)C=3Oc2cc(O)cc(c2C(C=3)=O) O; COc1ccc(cc1O)C2=CC(=O)c3c(O)cc(O)cc3O 2 |
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one; diosmetin |
| 29407 |  J8E |
19 | H2 Mo4 O10 | InChI=1S/4Mo.7H2O.3O/h;;; ;7*1H2;;;/q2*+1;+2;+3;;;; ;;;;;;/p-7; DPQAEXIBFYBKAN-UHFFFAOYSA-G |
O.O.O.O.O.O[Mo]O[Mo]O[Mo]O[Mo]O; O[Mo]O[ Mo]1(O[Mo](O1[Mo]O)([O])([O])[O])([O])[O ] |
oxidanyl-[[2,2,4,4,4-pentakis($l^{1}-oxidanyl)-1-(oxidanylmolybdenio)-1$l^{3},3-dioxa-2$l^{5},4$l^{5}-dimolybdacyclobut-2-yl]oxy]molybdenum |
| 29408 |  J8F |
0 | C19 H17 N3 O | InChI=1S/C19H17N3O/c1-22( 10-11-23)19-8-4-15(5-9-19 )12-18(14-21)17-6-2-16(13 -20)3-7-17/h2-9,12,23H,10 -11H2,1H3/b18-12+; DIAVZHWDYXQAFC-LDADJPATSA-N |
CN(CCO)c1ccc(cc1)/C=C(\C#N)/c2ccc(cc2)C# N; CN(CCO)c1ccc(cc1)C=C(C#N)c2ccc(cc2)C# N; CN(CCO)c1ccc(cc1)\C=C(C#N)\c2ccc(cc2) C#N |
4-[(~{Z})-1-cyano-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]benzenecarbonitrile |
| 29409 |  J8G CHEMBL312163 DB16772 ZINC000003875620 |
1 | C16 H12 O7 | InChI=1S/C16H12O7/c1-22-8 -5-11(19)13-12(6-8)23-16( 15(21)14(13)20)7-2-3-9(17 )10(18)4-7/h2-6,17-19,21H ,1H3; JGUZGNYPMHHYRK-UHFFFAOYSA-N |
COc1cc(c2c(c1)OC(=C(C2=O)O)c3ccc(c(c3)O) O)O; c3c(c2C(C(=C(c1cc(c(O)cc1)O)Oc2cc3O C)O)=O)O; COc1cc(O)c2C(=O)C(=C(Oc2c1)c3c cc(O)c(O)c3)O |
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-4H-1-benzopyran-4-one; rhamnetin |
| 29410 |  J8H |
1 | C27 H28 N4 O6 S | InChI=1S/C27H28N4O6S/c1-1 7-8-9-18(12-20(17)16-31-1 0-11-37-23-6-4-5-7-25(23) 38(31,34)35)21(15-26(32)3 3)19-13-22-27(24(14-19)36 -3)30(2)29-28-22/h4-9,12- 14,21H,10-11,15-16H2,1-3H 3,(H,32,33)/t21-/m0/s1; RTGHTXKISWZXKJ-NRFANRHFSA-N |
Cc1ccc(cc1CN2CCOc3ccccc3S2(=O)=O)C(CC(=O )O)c4cc5c(c(c4)OC)n(nn5)C; COc1cc(cc2nnn (C)c12)[CH](CC(O)=O)c3ccc(C)c(CN4CCOc5cc ccc5[S]4(=O)=O)c3; Cc1ccc(cc1CN2CCOc3ccc cc3S2(=O)=O)[C@H](CC(=O)O)c4cc5c(c(c4)OC )n(nn5)C; COc1cc(cc2nnn(C)c12)[C@@H](CC( O)=O)c3ccc(C)c(CN4CCOc5ccccc5[S]4(=O)=O) c3 |
(3~{S})-3-[3-[[1,1-bis(oxidanylidene)-3,4-dihydro-5,1$l^{6},2-benzoxathiazepin-2-yl]methyl]-4-methyl-phenyl]-3-(7-methoxy-1-methyl-benzotriazol-5-yl)propanoic acid |
| 29411 |  J8I CHEMBL5633221 |
1 | C22 H29 N3 O3 S | InChI=1S/C22H29N3O3S/c1-2 -22(26)25(19-6-4-3-5-7-19 )20-13-16-24(17-14-20)15- 12-18-8-10-21(11-9-18)29( 23,27)28/h3-11,20H,2,12-1 7H2,1H3,(H2,23,27,28); MEXZVHOUPRKREA-UHFFFAOYSA-N |
CCC(=O)N(C1CCN(CC1)CCc2ccc(cc2)[S](N)(=O )=O)c3ccccc3; CCC(=O)N(c1ccccc1)C2CCN(CC 2)CCc3ccc(cc3)S(=O)(=O)N |
~{N}-phenyl-~{N}-[1-[2-(4-sulfamoylphenyl)ethyl]piperidin-4-yl]propanamide |
| 29412 |  J8J |
4 | C26 H23 N5 O4 | InChI=1S/C26H23N5O4/c32-2 4-19(8-16(11-27-24)14-6-7 -14)26(34)31-20-10-22-21( 9-18(20)25(33)28-17-12-35 -13-17)29-23(30-22)15-4-2 -1-3-5-15/h1-5,8-11,14,17 H,6-7,12-13H2,(H,27,32)(H ,28,33)(H,29,30)(H,31,34); BOUOGGRIGQQZCD-UHFFFAOYSA-N |
O=C1NC=C(C=C1C(=O)Nc2cc3nc([nH]c3cc2C(=O )NC4COC4)c5ccccc5)C6CC6; c1ccc(cc1)c2[nH ]c3cc(c(cc3n2)NC(=O)C4=CC(=CNC4=O)C5CC5) C(=O)NC6COC6; O=C(NC1COC1)c1cc2[NH]c(nc2 cc1NC(=O)C1=CC(=CNC1=O)C1CC1)c1ccccc1 |
5-[(5-cyclopropyl-2-oxo-1,2-dihydropyridine-3-carbonyl)amino]-N-(oxetan-3-yl)-2-phenyl-1H-benzimidazole-6-carboxamide |
| 29413 |  J8L |
0 | C19 H20 N6 | InChI=1S/C19H20N6/c1-24(2 )8-9-25(3)19-14-22-18(13- 23-19)10-17(12-21)16-6-4- 15(11-20)5-7-16/h4-7,10,1 3-14H,8-9H2,1-3H3/b17-10+; LKDZROJVPDPWQB-LICLKQGHSA-N |
CN(C)CCN(C)c1cnc(cn1)\C=C(/C#N)c2ccc(cc2 )C#N; CN(C)CCN(C)c1cnc(cn1)C=C(C#N)c2ccc (cc2)C#N; CN(C)CCN(C)c1cnc(cn1)/C=C(\C#N )/c2ccc(cc2)C#N |
4-[(~{Z})-1-cyano-2-[5-[2-(dimethylamino)ethyl-methyl-amino]pyrazin-2-yl]ethenyl]benzenecarbonitrile |
| 29414 |  J8N CHEMBL4475496 |
11 | C16 H17 Cl N2 O4 S2 | InChI=1S/C16H17ClN2O4S2/c 17-13-10-14(24-11-5-2-1-3 -6-11)12(9-15(13)25(18,22 )23)16(21)19-7-4-8-20/h1- 3,5-6,9-10,20H,4,7-8H2,(H ,19,21)(H2,18,22,23); BMTAXVGCZUSPJX-UHFFFAOYSA-N |
c1ccc(cc1)Sc2cc(c(cc2C(=O)NCCCO)S(=O)(=O )N)Cl; N[S](=O)(=O)c1cc(C(=O)NCCCO)c(Sc2 ccccc2)cc1Cl |
4-chloranyl-~{N}-(3-oxidanylpropyl)-2-phenylsulfanyl-5-sulfamoyl-benzamide |
| 29415 |  J8O |
0 | C17 H15 N5 O | InChI=1S/C17H15N5O/c1-22( 6-7-23)17-12-20-16(11-21- 17)8-15(10-19)14-4-2-13(9 -18)3-5-14/h2-5,8,11-12,2 3H,6-7H2,1H3/b15-8+; KAAHKPAHANCLED-OVCLIPMQSA-N |
CN(CCO)c1cnc(cn1)C=C(C#N)c2ccc(cc2)C#N; CN(CCO)c1cnc(cn1)/C=C(\C#N)/c2ccc(cc2)C# N; CN(CCO)c1cnc(cn1)\C=C(/C#N)c2ccc(cc2) C#N |
4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]pyrazin-2-yl]ethenyl]benzenecarbonitrile |
| 29416 |  J8Q CHEMBL4466140 |
8 | C19 H23 Cl N2 O3 S2 | InChI=1S/C19H23ClN2O3S2/c 1-2-3-10-22-19(23)15-12-1 8(27(21,24)25)16(20)13-17 (15)26-11-9-14-7-5-4-6-8- 14/h4-8,12-13H,2-3,9-11H2 ,1H3,(H,22,23)(H2,21,24,2 5); GKEVLRUIWRFAPB-UHFFFAOYSA-N |
CCCCNC(=O)c1cc(c(cc1SCCc2ccccc2)Cl)S(=O) (=O)N; CCCCNC(=O)c1cc(c(Cl)cc1SCCc2ccccc 2)[S](N)(=O)=O |
~{N}-butyl-4-chloranyl-2-(2-phenylethylsulfanyl)-5-sulfamoyl-benzamide |
| 29417 |  J8R |
0 | C18 H16 N4 O | InChI=1S/C18H16N4O/c1-22( 8-9-23)18-7-4-15(13-21-18 )10-17(12-20)16-5-2-14(11 -19)3-6-16/h2-7,10,13,23H ,8-9H2,1H3/b17-10+; MMFJPNCXBGQMOQ-LICLKQGHSA-N |
CN(CCO)c1ccc(cn1)/C=C(\C#N)/c2ccc(cc2)C# N; CN(CCO)c1ccc(cn1)C=C(C#N)c2ccc(cc2)C# N; CN(CCO)c1ccc(cn1)\C=C(/C#N)c2ccc(cc2) C#N |
4-[(~{Z})-1-cyano-2-[6-[2-hydroxyethyl(methyl)amino]pyridin-3-yl]ethenyl]benzenecarbonitrile |
| 29418 |  J8S CHEMBL1450144 ZINC000000865051 |
1 | C21 H25 N O2 S | InChI=1S/C21H25NO2S/c1-24 -20-15-18(25-2)8-9-19(20) 21(23)22-12-10-17(11-13-2 2)14-16-6-4-3-5-7-16/h3-9 ,15,17H,10-14H2,1-2H3; OMGLGPKQUFSRNN-UHFFFAOYSA-N |
COc1cc(ccc1C(=O)N2CCC(CC2)Cc3ccccc3)SC; COc1cc(SC)ccc1C(=O)N2CCC(CC2)Cc3ccccc3; c1c(SC)ccc(c1OC)C(N3CCC(Cc2ccccc2)CC3)=O |
(4-benzylpiperidin-1-yl)[2-methoxy-4-(methylsulfanyl)phenyl]methanone |
| 29419 |  J8T |
7 | C6 H14 N O6 P | InChI=1S/C6H14NO6P/c1-6(2 ,4(8)5(7)9)3-13-14(10,11) 12/h4,8H,3H2,1-2H3,(H2,7, 9)(H2,10,11,12)/t4-/m0/s1; UUMQHJQLVJSTLV-BYPYZUCNSA-N |
CC(C)(COP(=O)(O)O)C(C(=O)N)O; CC(C)(CO[P ](O)(O)=O)[CH](O)C(N)=O; CC(C)(CO[P](O)( O)=O)[C@@H](O)C(N)=O; CC(C)(COP(=O)(O)O) [C@H](C(=O)N)O |
[(3~{R})-4-azanyl-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate |
| 29420 |  J8U |
0 | C21 H22 N4 | InChI=1S/C21H22N4/c1-24(2 )12-13-25(3)21-10-6-17(7- 11-21)14-20(16-23)19-8-4- 18(15-22)5-9-19/h4-11,14H ,12-13H2,1-3H3/b20-14+; BCLYGBLOTWSFBR-XSFVSMFZSA-N |
CN(C)CCN(C)c1ccc(cc1)/C=C(\C#N)/c2ccc(cc 2)C#N; CN(C)CCN(C)c1ccc(cc1)\C=C(C#N)\c2 ccc(cc2)C#N; CN(C)CCN(C)c1ccc(cc1)C=C(C# N)c2ccc(cc2)C#N |
4-[(~{Z})-1-cyano-2-[4-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethenyl]benzenecarbonitrile |
| 29421 |  J8V |
1 | C20 H13 F3 N2 O5 | InChI=1S/C20H13F3N2O5/c21 -20(22,23)15-10-14(30-13- 7-2-1-3-8-13)16(18(27)25- 15)17(26)24-12-6-4-5-11(9 -12)19(28)29/h1-10H,(H,24 ,26)(H,25,27)(H,28,29); QMARDTCIJVODCK-UHFFFAOYSA-N |
C=2(Oc1ccccc1)C=C(C(F)(F)F)NC(C=2C(=O)Nc 3cc(ccc3)C(O)=O)=O; OC(=O)c1cccc(NC(=O)C 2=C(Oc3ccccc3)C=C(NC2=O)C(F)(F)F)c1; c1c cc(cc1)OC2=C(C(=O)NC(=C2)C(F)(F)F)C(=O)N c3cccc(c3)C(=O)O |
3-{[2-oxo-4-phenoxy-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl]amino}benzoic acid |
| 29422 |  J8W |
0 | C6 H9 N O6 | InChI=1S/C6H9NO6/c7-3(6(1 1)12)2-13-5(10)1-4(8)9/h3 H,1-2,7H2,(H,8,9)(H,11,12 )/t3-/m0/s1; IAJQGHDQMBZRHZ-VKHMYHEASA-N |
N[CH](COC(=O)CC(O)=O)C(O)=O; C(C(C(=O)O) N)OC(=O)CC(=O)O; C([C@@H](C(=O)O)N)OC(=O )CC(=O)O; N[C@@H](COC(=O)CC(O)=O)C(O)=O |
(2~{S})-2-azanyl-3-(3-oxidanyl-3-oxidanylidene-propanoyl)oxy-propanoic acid |
| 29423 |  J8X |
0 | C19 H17 N3 O2 | InChI=1S/C19H17N3O2/c1-22 (10-11-23)16-8-6-14(7-9-1 6)12-15(13-20)19-21-17-4- 2-3-5-18(17)24-19/h2-9,12 ,23H,10-11H2,1H3/b15-12+; PARAUTMXYRINAC-NTCAYCPXSA-N |
CN(CCO)c1ccc(cc1)\C=C(C#N)\c2oc3ccccc3n2 ; CN(CCO)c1ccc(cc1)C=C(C#N)c2oc3ccccc3n2 ; CN(CCO)c1ccc(cc1)C=C(C#N)c2nc3ccccc3o2 ; CN(CCO)c1ccc(cc1)/C=C(\C#N)/c2nc3ccccc 3o2 |
(~{E})-2-(1,3-benzoxazol-2-yl)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]prop-2-enenitrile |
| 29424 |  J8Y |
1 | C14 H9 F3 N6 O2 | InChI=1S/C14H9F3N6O2/c15- 14(16,17)10-5-4-9(13(25)1 9-10)12(24)18-8-3-1-2-7(6 -8)11-20-22-23-21-11/h1-6 H,(H,18,24)(H,19,25)(H,20 ,21,22,23); IAVMZDPIQIVLOG-UHFFFAOYSA-N |
c1cc(cc(c1)NC(=O)C2=CC=C(NC2=O)C(F)(F)F) c3[nH]nnn3; FC(F)(F)C1=CC=C(C(=O)Nc2cccc (c2)c3[nH]nnn3)C(=O)N1; c1ccc(cc1c2nnnn2 )NC(C=3C(=O)NC(=CC=3)C(F)(F)F)=O |
2-oxo-N-[3-(1H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide |
| 29425 |  J8Z |
2 | C19 H18 N O5 P S | InChI=1S/C19H20NO5PS/c1-1 3-5-4-6-14(9-13)10-16(12- 25-26(22,23)24)20-19(21)1 8-11-15-7-2-3-8-17(15)27- 18/h2-9,11,16H,10,12H2,1H 3,(H,20,21)(H2,22,23,24)/ p-2/t16-/m1/s1; VJUQXEZAYUVHJF-MRXNPFEDSA-L |
Cc1cccc(C[C@H](CO[P]([O-])([O-])=O)NC(=O )c2sc3ccccc3c2)c1; [O-]P([O-])(=O)OCC(NC (=O)c2sc1ccccc1c2)Cc3cccc(c3)C; Cc1cccc( c1)CC(COP(=O)([O-])[O-])NC(=O)c2cc3ccccc 3s2; Cc1cccc(c1)C[C@H](COP(=O)([O-])[O-] )NC(=O)c2cc3ccccc3s2; Cc1cccc(C[CH](CO[P ]([O-])([O-])=O)NC(=O)c2sc3ccccc3c2)c1 |
(2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-(3-methylphenyl)propyl phosphate |
| 29426 |  J90 CHEMBL1233732 ZINC000058649836 |
2 | C11 H11 N5 O5 S | InChI=1S/C11H11N5O5S/c12- 22(20,21)8-3-1-7(2-4-8)5- 13-10-9(16(18)19)11(17)15 -6-14-10/h1-4,6H,5H2,(H2, 12,20,21)(H2,13,14,15,17); OFSBPMITNGFAFH-UHFFFAOYSA-N |
N[S](=O)(=O)c1ccc(CNC2=C(C(=O)NC=N2)[N+] ([O-])=O)cc1; O=[N+]([O-])C1=C(N=CNC1=O) NCc2ccc(cc2)S(=O)(=O)N; c1cc(ccc1CNC2=C( C(=O)NC=N2)[N+](=O)[O-])S(=O)(=O)N |
4-{[(5-nitro-6-oxo-1,6-dihydropyrimidin-4-yl)amino]methyl}benzenesulfonamide; 4-{[(5-nitro-6-oxo-1,6-dihydro-4-pyrimidinyl)amino]methyl}benzenesulfonamide |
| 29427 |  J91 |
1 | C20 H12 F4 N2 O5 | InChI=1S/C20H12F4N2O5/c21 -12-5-1-2-7-14(12)31-16-1 0(19(29)30)4-3-6-13(16)25 -17(27)11-8-9-15(20(22,23 )24)26-18(11)28/h1-9H,(H, 25,27)(H,26,28)(H,29,30); KMUJGCDCPZZCCV-UHFFFAOYSA-N |
C(c2c(Oc1c(cccc1)F)c(ccc2)NC(=O)C3=CC=C( C(F)(F)F)NC3=O)(=O)O; c1ccc(c(c1)Oc2c(cc cc2NC(=O)C3=CC=C(NC3=O)C(F)(F)F)C(=O)O)F ; OC(=O)c1cccc(NC(=O)C2=CC=C(NC2=O)C(F)( F)F)c1Oc3ccccc3F |
2-(2-fluorophenoxy)-3-{[2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl]amino}benzoic acid |
| 29428 |  J92 CHEMBL4588838 |
8 | C18 H25 Cl N2 O5 S2 | InChI=1S/C18H25ClN2O5S2/c 1-26-17(22)8-5-9-21-18(23 )13-10-16(28(20,24)25)14( 19)11-15(13)27-12-6-3-2-4 -7-12/h10-12H,2-9H2,1H3,( H,21,23)(H2,20,24,25); AUBRGAXHAIBSRT-UHFFFAOYSA-N |
COC(=O)CCCNC(=O)c1cc(c(cc1SC2CCCCC2)Cl)S (=O)(=O)N; COC(=O)CCCNC(=O)c1cc(c(Cl)cc1 SC2CCCCC2)[S](N)(=O)=O |
methyl 4-[(4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-phenyl)carbonylamino]butanoate |
| 29429 |  J93 |
0 | C19 H15 N3 O S2 | InChI=1S/C19H15N3OS2/c1-2 2(6-7-23)19-10-18-17(25-1 9)9-16(24-18)8-15(12-21)1 4-4-2-13(11-20)3-5-14/h2- 5,8-10,23H,6-7H2,1H3/b15- 8+; RIGJCKIIBUZTCX-OVCLIPMQSA-N |
CN(CCO)c1sc2cc(sc2c1)\C=C(/C#N)c3ccc(cc3 )C#N; CN(CCO)c1cc2c(s1)cc(s2)/C=C(\C#N)/ c3ccc(cc3)C#N; CN(CCO)c1cc2c(s1)cc(s2)C= C(C#N)c3ccc(cc3)C#N; CN(CCO)c1sc2cc(sc2c 1)C=C(C#N)c3ccc(cc3)C#N |
4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]thieno[3,2-b]thiophen-2-yl]ethenyl]benzenecarbonitrile |
| 29430 |  J94 CHEMBL515679 ZINC000000629244 |
16 | C21 H20 N O6 | InChI=1S/C21H20NO6/c1-22( 2)6-5-11-7-15-16(26-9-25- 15)8-13(11)18(22)19-12-3- 4-14-20(27-10-24-14)17(12 )21(23)28-19/h3-4,7-8,18- 19H,5-6,9-10H2,1-2H3/q+1/ t18-,19+/m0/s1; WDIQXKYUSINZME-RBUKOAKNSA-N |
O=C2OC(c3ccc1OCOc1c23)C5c4cc6OCOc6cc4CC[ N+]5(C)C; C[N+]1(CCc2cc3c(cc2[C@H]1[C@H] 4c5ccc6c(c5C(=O)O4)OCO6)OCO3)C; C[N+]1(C )CCc2cc3OCOc3cc2[C@H]1[C@@H]4OC(=O)c5c6O COc6ccc45; C[N+]1(CCc2cc3c(cc2C1C4c5ccc6 c(c5C(=O)O4)OCO6)OCO3)C; C[N+]1(C)CCc2cc 3OCOc3cc2[CH]1[CH]4OC(=O)c5c6OCOc6ccc45 |
(5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium |
| 29431 |  J95 CHEMBL4174214 |
4 | C17 H26 Cl N3 O3 S | InChI=1S/C17H26ClN3O3S/c1 -2-3-9-20-17(22)13-10-16( 25(19,23)24)14(18)11-15(1 3)21-12-7-5-4-6-8-12/h10- 12,21H,2-9H2,1H3,(H,20,22 )(H2,19,23,24); WVNMCWQJUJCKNS-UHFFFAOYSA-N |
CCCCNC(=O)c1cc(c(cc1NC2CCCCC2)Cl)S(=O)(= O)N; CCCCNC(=O)c1cc(c(Cl)cc1NC2CCCCC2)[S ](N)(=O)=O |
~{N}-butyl-4-chloranyl-2-(cyclohexylamino)-5-sulfamoyl-benzamide |
| 29432 |  J96 |
1 | C59 H99 N7 O24 S | InChI=1S/C59H99N7O24S/c67 -51(11-4-3-10-50-55-48(44 -91-50)65-59(77)66-55)61- 16-19-79-22-24-81-26-28-8 3-30-32-85-34-36-87-38-40 -89-42-41-88-39-37-86-35- 33-84-31-29-82-27-25-80-2 3-21-78-18-14-52(68)62-17 -20-90-49-9-2-1-7-45(49)4 3-53(69)60-15-6-5-8-46(56 (72)73)63-58(76)64-47(57( 74)75)12-13-54(70)71/h1-2 ,7,9,46-48,50,55H,3-6,8,1 0-44H2,(H,60,69)(H,61,67) (H,62,68)(H,70,71)(H,72,7 3)(H,74,75)(H2,63,64,76)( H2,65,66,77)/t46-,47-,48- ,50-,55-/m0/s1; GKXYXVKHEPOANF-KCKUEOPDSA-N |
c1ccc(c(c1)CC(=O)NCCCC[C@@H](C(=O)O)NC(= O)N[C@@H](CCC(=O)O)C(=O)O)OCCNC(=O)CCOCC OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C CCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3; c1cc c(c(c1)CC(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC( =O)O)C(=O)O)OCCNC(=O)CCOCCOCCOCCOCCOCCOC COCCOCCOCCOCCOCCOCCNC(=O)CCCCC2C3C(CS2)N C(=O)N3; OC(=O)CC[C@H](NC(=O)N[C@@H](CCC CNC(=O)Cc1ccccc1OCCNC(=O)CCOCCOCCOCCOCCO CCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2 SC[C@@H]3NC(=O)N[C@H]23)C(O)=O)C(O)=O; O =C(O)C(NC(=O)NC(C(=O)O)CCCCNC(=O)Cc3cccc c3OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCC OCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC12)CCC( =O)O; OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O )Cc1ccccc1OCCNC(=O)CCOCCOCCOCCOCCOCCOCCO CCOCCOCCOCCOCCOCCNC(=O)CCCC[CH]2SC[CH]3N C(=O)N[CH]23)C(O)=O)C(O)=O |
|
| 29433 |  J97 |
1 | C20 H11 Cl2 F3 N2 O4 S | InChI=1S/C20H11Cl2F3N2O4S /c21-11-5-2-6-12(22)16(11 )32-13-8-14(20(23,24)25)2 7-18(29)15(13)17(28)26-10 -4-1-3-9(7-10)19(30)31/h1 -8H,(H,26,28)(H,27,29)(H, 30,31); HFBGFWJURBVNFD-UHFFFAOYSA-N |
c1cc(cc(c1)NC(=O)C2=C(C=C(NC2=O)C(F)(F)F )Sc3c(cccc3Cl)Cl)C(=O)O; c3(SC1=C(C(=O)N C(=C1)C(F)(F)F)C(Nc2cccc(c2)C(=O)O)=O)c( Cl)cccc3Cl; OC(=O)c1cccc(NC(=O)C2=C(Sc3c (Cl)cccc3Cl)C=C(NC2=O)C(F)(F)F)c1 |
3-({4-[(2,6-dichlorophenyl)sulfanyl]-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl}amino)benzoic acid |
| 29434 |  J98 |
1 | C29 H33 F3 N8 O2 S2 | InChI=1S/C29H33F3N8O2S2/c 1-4-9-40(28-35-23(17-43-2 8)27-36-25(33)16-26(34)37 -27)24-14-19(6-5-18(24)2) 21-8-7-20(15-22(21)29(30, 31)32)44(41,42)39-12-10-3 8(3)11-13-39/h5-8,14-17H, 4,9-13H2,1-3H3,(H4,33,34, 36,37); MBWMCTDCERPQCK-UHFFFAOYSA-N |
CCCN(c1scc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C) c4ccc(cc4C(F)(F)F)[S](=O)(=O)N5CCN(C)CC5 ; CCCN(c1cc(ccc1C)c2ccc(cc2C(F)(F)F)S(=O )(=O)N3CCN(CC3)C)c4nc(cs4)c5nc(cc(n5)N)N |
2-[2-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine |
| 29435 |  J99 CHEMBL3286829 ZINC000098209037 |
1 | C23 H24 F N5 O2 | InChI=1S/C23H24FN5O2/c1-1 2-17-9-15(24)6-7-16(17)23 (30)28(2)11-18-20(21(13-4 -5-13)27-29(18)3)14-8-19( 31-12)22(25)26-10-14/h6-1 0,12-13H,4-5,11H2,1-3H3,( H2,25,26)/t12-/m1/s1; SBEYSILWLYDNSN-GFCCVEGCSA-N |
CC1c2cc(ccc2C(=O)N(Cc3c(c(nn3C)C4CC4)-c5 cc(c(nc5)N)O1)C)F; C[C@@H]1c2cc(ccc2C(=O )N(Cc3c(c(nn3C)C4CC4)-c5cc(c(nc5)N)O1)C) F; Fc3ccc2C(=O)N(Cc1n(nc(c1c4cc(OC(c2c3) C)c(nc4)N)C5CC5)C)C; C[C@H]1Oc2cc(cnc2N) c3c(CN(C)C(=O)c4ccc(F)cc14)n(C)nc3C5CC5; C[CH]1Oc2cc(cnc2N)c3c(CN(C)C(=O)c4ccc(F )cc14)n(C)nc3C5CC5 |
(10R)-7-amino-3-cyclopropyl-12-fluoro-1,10,16-trimethyl-16,17-dihydro-1H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one |
| 29436 |  J9A |
0 | C8 H15 N3 O5 | InChI=1S/C8H15N3O5/c9-4(1 -2-6(12)13)7(14)11-3-5(10 )8(15)16/h4-5H,1-3,9-10H2 ,(H,11,14)(H,12,13)(H,15, 16)/t4-,5-/m0/s1; RPRHUASTZXFZKO-WHFBIAKZSA-N |
N[C@@H](CCC(O)=O)C(=O)NC[C@H](N)C(O)=O; N[CH](CCC(O)=O)C(=O)NC[CH](N)C(O)=O; C(C C(=O)O)C(C(=O)NCC(C(=O)O)N)N; O=C(O)CCC( N)C(=O)NCC(C(=O)O)N; C(CC(=O)O)[C@@H](C( =O)NC[C@@H](C(=O)O)N)N |
N-[(2S)-2-amino-2-carboxyethyl]-L-alpha-glutamine |
| 29437 |  J9B CHEMBL5557457 |
2 | C13 H11 Cl2 N5 | InChI=1S/C13H11Cl2N5/c1-1 6-11-10-12(19-13(15)18-11 )20(7-17-10)6-8-3-2-4-9(1 4)5-8/h2-5,7H,6H2,1H3,(H, 16,18,19); HBDBUHLHHMNOIL-UHFFFAOYSA-N |
CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)Cl; CN c1nc(Cl)nc2n(Cc3cccc(Cl)c3)cnc12 |
2-chloranyl-9-[(3-chlorophenyl)methyl]-~{N}-methyl-purin-6-amine |
| 29438 |  J9C |
4 | C21 H19 N7 O | InChI=1S/C21H19N7O/c1-14- 8-9-18(25-16-11-22-13-23- 12-16)20(24-14)21(29)26-1 9-10-15(2)27-28(19)17-6-4 -3-5-7-17/h3-13,25H,1-2H3 ,(H,26,29); DDESJCGZXKIHDE-UHFFFAOYSA-N |
Cc1ccc(Nc2cncnc2)c(n1)C(=O)Nc1cc(C)nn1c1 ccccc1; Cc1ccc(Nc2cncnc2)c(n1)C(=O)Nc3cc (C)nn3c4ccccc4; Cc1ccc(c(n1)C(=O)Nc2cc(n n2c3ccccc3)C)Nc4cncnc4 |
6-methyl-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide |
| 29439 |  J9D |
1 | C16 H15 N7 O | InChI=1S/C16H15N7O/c17-8- 11-1-3-12(4-2-11)20-16-21 -14(18)7-15(22-16)23-9-13 (5-6-24)19-10-23/h1-4,7,9 -10,24H,5-6H2,(H3,18,20,2 1,22); OVFXXQZOTWTSJA-UHFFFAOYSA-N |
c3(nc(Nc1ccc(cc1)C#N)nc(n2cnc(CCO)c2)c3) N; c1cc(ccc1C#N)Nc2nc(cc(n2)n3cc(nc3)CCO )N; Nc1cc(nc(Nc2ccc(cc2)C#N)n1)n3cnc(CCO )c3 |
4-({4-amino-6-[4-(2-hydroxyethyl)-1H-imidazol-1-yl]pyrimidin-2-yl}amino)benzonitrile |
| 29440 |  J9E CHEMBL4564430 |
1 | C20 H24 F2 N2 O | InChI=1S/C20H24F2N2O/c21- 13-10-16(22)15-12-18(24-1 7(15)11-13)19(25)23-14-4- 8-20(9-5-14)6-2-1-3-7-20/ h10-12,14,24H,1-9H2,(H,23 ,25); FQMYGGFYZZTJBK-UHFFFAOYSA-N |
C(=O)(NC2CCC1(CCCCC1)CC2)c4cc3c(cc(cc3n4 )F)F; c1c(cc(c2c1[nH]c(c2)C(=O)NC3CCC4(C CCCC4)CC3)F)F; Fc1cc(F)c2cc([nH]c2c1)C(= O)N[CH]3CC[C]4(CC[CH2]CC4)CC3 |
4,6-difluoro-N-(spiro[5.5]undecan-3-yl)-1H-indole-2-carboxamide |
| 29441 |  J9F CHEMBL276228 ZINC000084428709 |
5 | C10 H9 N O3 S | InChI=1S/C10H9NO3S/c12-8- 4-2-1-3-6(8)9-11-7(5-15-9 )10(13)14/h1-4,7,12H,5H2, (H,13,14)/t7-/m1/s1; CECDPVOEINSAQG-SSDOTTSWSA-N |
c1ccc(c(c1)C2=NC(CS2)C(=O)O)O; OC(=O)[CH ]1CSC(=N1)c2ccccc2O; OC(=O)[C@H]1CSC(=N1 )c2ccccc2O; c1ccc(c(c1)C2=N[C@H](CS2)C(= O)O)O |
(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid |
| 29442 |  J9G |
1 | C19 H14 F2 N4 O | InChI=1S/C19H14F2N4O/c20- 13-6-7-16(15(21)8-13)23-1 4-9-17-18(22-10-14)25(19( 26)24-17)11-12-4-2-1-3-5- 12/h1-10,23H,11H2,(H,24,2 6); SCEQLDKCKSDIGD-UHFFFAOYSA-N |
c1ccc(cc1)CN2c3c(cc(cn3)Nc4ccc(cc4F)F)NC 2=O; c4c(Nc1cnc2c(c1)NC(N2Cc3ccccc3)=O)c (cc(c4)F)F; Fc1ccc(Nc2cnc3N(Cc4ccccc4)C( =O)Nc3c2)c(F)c1 |
3-benzyl-6-[(2,4-difluorophenyl)amino]-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one |
| 29443 |  J9H |
2 | C17 H18 N3 Pt | InChI=1S/C14H13N2.C2H2.CH 3.H2N.Pt/c1-9-3-5-11-7-8- 12-6-4-10(2)16-14(12)13(1 1)15-9;1-2;;;/h3-5,7-8H,6 H2,1-2H3;1-2H;1H3;1H2;/q- 1;;;-1;+3; LXADSRPTCIXTGZ-UHFFFAOYSA-N |
Cc1ccc2ccc3c4c2[n+]1[Pt]5(N4C(=CC3)C)([C ]=[C]5)(C)N; CC1=CCc2ccc3ccc(C)[n+]4c3c2 N1[Pt]4(C)N.C=C |
pentacoordinate Pt(II) compound |
| 29444 |  J9I |
1 | C26 H29 N7 S | InChI=1S/C26H29N7S/c1-18- 3-6-21(20-7-4-19(5-8-20)1 6-33-13-11-32(2)12-14-33) 15-22(18)29-26-30-23(17-3 4-26)25-28-10-9-24(27)31- 25/h3-10,15,17H,11-14,16H 2,1-2H3,(H,29,30)(H2,27,2 8,31); NXMIBBNDQZPGDZ-UHFFFAOYSA-N |
Cc1ccc(cc1Nc2nc(cs2)c3nccc(n3)N)c4ccc(cc 4)CN5CCN(CC5)C; CN1CCN(CC1)Cc2ccc(cc2)c3 ccc(C)c(Nc4scc(n4)c5nccc(N)n5)c3 |
4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1,3-thiazol-2-amine |
| 29445 |  J9K CHEMBL3814479 ZINC000263620767 |
1 | C23 H31 N3 O3 S | InChI=1S/C23H31N3O3S/c1-2 3(2,3)29-22(28)26-20(14-1 8-8-5-4-6-9-18)17-30-13-1 1-21(27)25-16-19-10-7-12- 24-15-19/h4-10,12,15,20H, 11,13-14,16-17H2,1-3H3,(H ,25,27)(H,26,28)/t20-/m0/ s1; MVQZDJDMEHCEJW-FQEVSTJZSA-N |
CC(C)(C)OC(=O)NC(Cc1ccccc1)CSCCC(=O)NCc2 cccnc2; CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1) CSCCC(=O)NCc2cccnc2; CC(C)(C)OC(=O)N[CH] (CSCCC(=O)NCc1cccnc1)Cc2ccccc2; O=C(OC(C )(C)C)NC(Cc1ccccc1)CSCCC(=O)NCc2cccnc2; CC(C)(C)OC(=O)N[C@H](CSCCC(=O)NCc1cccnc1 )Cc2ccccc2 |
tert-butyl [(2S)-1-({3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}sulfanyl)-3-phenylpropan-2-yl]carbamate |
| 29446 |  J9L CHEMBL5195115 |
1 | C15 H17 N3 O2 | InChI=1S/C15H17N3O2/c1-8- 5-4-6-11-12(8)10(7-17-11) 9(2)13-14(19)18-15(16-3)2 0-13/h4-7,9,13,17H,1-3H3, (H,16,18,19)/t9-,13+/m1/s 1; SAVVFPXZFDVWPD-RNCFNFMXSA-N |
CNC1=NC(=O)[CH](O1)[CH](C)c2c[nH]c3cccc( C)c23; Cc1cccc2c1c(c[nH]2)[C@@H](C)[C@H] 3C(=O)N=C(O3)NC; Cc1cccc2c1c(c[nH]2)C(C) C3C(=O)N=C(O3)NC; CNC1=NC(=O)[C@@H](O1)[ C@H](C)c2c[nH]c3cccc(C)c23 |
(5S)-2-(methylamino)-5-[(1R)-1-(4-methyl-1H-indol-3-yl)ethyl]-1,3-oxazol-4-one |
| 29447 |  J9N CHEMBL600711 |
2 | C7 H7 N3 S | InChI=1S/C7H7N3S/c8-7-4-5 (9-10-7)6-2-1-3-11-6/h1-3 H,4H2,(H2,8,10); NPCGWFCMHOFZHD-UHFFFAOYSA-N |
c1cc(sc1)c2cc([nH]n2)N; Nc1[nH]nc(c1)c2s ccc2 |
3-thiophen-2-yl-1H-pyrazol-5-amine; 5-amino-3-(2-thienyl)-pyrazole |
| 29448 |  J9O ZINC000029043264 |
1 | C30 H31 Cl N4 O4 | InChI=1S/C30H31ClN4O4/c1- 3-38-27-11-7-6-10-26(27)3 5-29(32-25-9-5-4-8-24(25) 30(35)37)21(2)33-16-18-34 (19-17-33)28(36)20-39-23- 14-12-22(31)13-15-23/h4-1 5,21H,3,16-20H2,1-2H3/t21 -/m0/s1; BKQFRNYHFIQEKN-NRFANRHFSA-N |
CCOc1ccccc1N2C(=O)c3ccccc3N=C2C(C)N4CCN( CC4)C(=O)COc5ccc(cc5)Cl; CCOc1ccccc1N2C( =O)c3ccccc3N=C2[C@H](C)N4CCN(CC4)C(=O)CO c5ccc(cc5)Cl; CCOc1ccccc1N2C(=O)c3ccccc3 N=C2[CH](C)N4CCN(CC4)C(=O)COc5ccc(Cl)cc5 ; CCOc1ccccc1N2C(=O)c3ccccc3N=C2[C@H](C) N4CCN(CC4)C(=O)COc5ccc(Cl)cc5 |
2-[(1S)-1-[4-[2-(4-chloranylphenoxy)ethanoyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one |
| 29449 |  J9P ZINC000005514857 |
1 | C21 H36 O5 | InChI=1S/C21H36O5/c1-3-4- 13-21(2,26)14-9-11-17-16( 18(22)15-19(17)23)10-7-5- 6-8-12-20(24)25/h9,11,16- 17,19,23,26H,3-8,10,12-15 H2,1-2H3,(H,24,25)/b11-9+ /t16-,17-,19-,21+/m1/s1; CNWGPXZGIIOYDL-AGRNYGATSA-N |
CCCC[C@@](C)(C/C=C/[C@H]1[C@@H](CC(=O)[C @@H]1CCCCCCC(=O)O)O)O; CCCC[C@](C)(O)C\C =C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O) =O; CCCCC(C\C=C\C1C(C(CC1O)=O)CCCCCCC(O) =O)(C)O; CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCC C(=O)O)O)O; CCCC[C](C)(O)CC=C[CH]1[CH](O )CC(=O)[CH]1CCCCCCC(O)=O |
(11alpha,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid |
| 29450 |  J9Q ZINC000004271694 |
2 | C9 H8 N2 O | InChI=1S/C9H8N2O/c10-8-4- 2-1-3-7(8)9-5-11-6-12-9/h 1-6H,10H2; UZPQWOKKMYUKNI-UHFFFAOYSA-N |
c1ccc(c(c1)c2cnco2)N; Nc1ccccc1c2ocnc2 | 2-(1,3-oxazol-5-yl)aniline |
| 29451 |  J9R CHEMBL3894759 |
2 | C20 H20 F3 N5 O2 | InChI=1S/C20H20F3N5O2/c1- 27-10-13(8-25-27)15-7-17( 19(24)29)26-16-6-12(2-3-1 4(15)16)9-28-4-5-30-18(11 -28)20(21,22)23/h2-3,6-8, 10,18H,4-5,9,11H2,1H3,(H2 ,24,29)/t18-/m0/s1; PUIAIYDBFPDZPF-SFHVURJKSA-N |
Cn1cc(cn1)c2cc(nc3c2ccc(c3)CN4CCOC(C4)C( F)(F)F)C(=O)N; Cn1cc(cn1)c2cc(nc3cc(CN4C CO[CH](C4)C(F)(F)F)ccc23)C(N)=O; Cn1cc(c n1)c2cc(nc3c2ccc(c3)CN4CCO[C@@H](C4)C(F) (F)F)C(=O)N; Cn1cc(cn1)c2cc(nc3cc(CN4CCO [C@@H](C4)C(F)(F)F)ccc23)C(N)=O |
4-(1-methylpyrazol-4-yl)-7-[[(2~{S})-2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide |
| 29452 |  J9S |
1 | C25 H23 N3 O7 S2 | InChI=1S/C25H23N3O7S2/c1- 35-21-7-3-2-6-19(21)24(25 (32)28(15-23(30)31)14-17- 5-4-12-36-17)27-37(33,34) 18-9-10-20-16(13-18)8-11- 22(29)26-20/h2-13,24,27H, 14-15H2,1H3,(H,26,29)(H,3 0,31)/t24-/m0/s1; OIUMFGYEVQJCBR-DEOSSOPVSA-N |
COc1ccccc1[C@H](N[S](=O)(=O)c2ccc3NC(=O) C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4; COc1ccc cc1[CH](N[S](=O)(=O)c2ccc3NC(=O)C=Cc3c2) C(=O)N(CC(O)=O)Cc4sccc4; COc1ccccc1C(C(= O)N(Cc2cccs2)CC(=O)O)NS(=O)(=O)c3ccc4c(c 3)C=CC(=O)N4; N(C(c1c(cccc1)OC)C(N(Cc2cc cs2)CC(=O)O)=O)S(c4cc3c(NC(=O)C=C3)cc4)( =O)=O; COc1ccccc1[C@@H](C(=O)N(Cc2cccs2) CC(=O)O)NS(=O)(=O)c3ccc4c(c3)C=CC(=O)N4 |
N-[(2S)-2-(2-methoxyphenyl)-2-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}acetyl]-N-[(thiophen-2-yl)methyl]glycine |
| 29453 |  J9T ZINC000019015190 |
2 | C7 H8 N2 O2 | InChI=1S/C7H8N2O2/c1-11-7 (10)5-2-3-9-6(8)4-5/h2-4H ,1H3,(H2,8,9); SVWWNEYBEFASMP-UHFFFAOYSA-N |
COC(=O)c1ccnc(N)c1; COC(=O)c1ccnc(c1)N | methyl 2-azanylpyridine-4-carboxylate |
| 29454 |  J9U |
1 | C21 H21 F2 N5 O | InChI=1S/C21H21F2N5O/c1-1 2-20-16(6-8-28(12)11-14-5 -7-25-27(14)2)17(10-19(26 -20)21(24)29)15-4-3-13(22 )9-18(15)23/h3-5,7,9-10,1 2H,6,8,11H2,1-2H3,(H2,24, 29)/t12-/m1/s1; JPQHCBORHNWOOF-GFCCVEGCSA-N |
C[C@H]1N(CCc2c1nc(cc2c3ccc(F)cc3F)C(N)=O )Cc4ccnn4C; CC1c2c(c(cc(n2)C(=O)N)c3ccc( cc3F)F)CCN1Cc4ccnn4C; C[C@@H]1c2c(c(cc(n 2)C(=O)N)c3ccc(cc3F)F)CCN1Cc4ccnn4C; C[C H]1N(CCc2c1nc(cc2c3ccc(F)cc3F)C(N)=O)Cc4 ccnn4C |
(8~{R})-4-[2,4-bis(fluoranyl)phenyl]-8-methyl-7-[(2-methylpyrazol-3-yl)methyl]-6,8-dihydro-5~{H}-1,7-naphthyridine-2-carboxamide |
| 29455 |  J9V |
1 | C25 H23 N3 O7 S2 | InChI=1S/C25H23N3O7S2/c1- 35-21-7-3-2-6-19(21)24(25 (32)28(15-23(30)31)14-17- 5-4-12-36-17)27-37(33,34) 18-9-10-20-16(13-18)8-11- 22(29)26-20/h2-13,24,27H, 14-15H2,1H3,(H,26,29)(H,3 0,31)/t24-/m1/s1; OIUMFGYEVQJCBR-XMMPIXPASA-N |
COc1ccccc1[CH](N[S](=O)(=O)c2ccc3NC(=O)C =Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4; COc1cccc c1C(C(=O)N(Cc2cccs2)CC(=O)O)NS(=O)(=O)c3 ccc4c(c3)C=CC(=O)N4; COc1ccccc1[C@@H](N[ S](=O)(=O)c2ccc3NC(=O)C=Cc3c2)C(=O)N(CC( O)=O)Cc4sccc4; COc1ccccc1[C@H](C(=O)N(Cc 2cccs2)CC(=O)O)NS(=O)(=O)c3ccc4c(c3)C=CC (=O)N4; N(C(c1c(cccc1)OC)C(N(Cc2cccs2)CC (O)=O)=O)S(c4cc3c(NC(=O)C=C3)cc4)(=O)=O |
N-[(2R)-2-(2-methoxyphenyl)-2-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}acetyl]-N-[(thiophen-2-yl)methyl]glycine |
| 29456 |  J9W CHEMBL1720051 DB20108 ZINC000000001098 |
2 | C8 H5 N O3 | InChI=1S/C8H5NO3/c10-7-5- 3-1-2-4-6(5)12-8(11)9-7/h 1-4H,(H,9,10,11); OAYRYNVEFFWSHK-UHFFFAOYSA-N |
c1ccc2c(c1)C(=O)NC(=O)O2; O=C1NC(=O)c2cc ccc2O1 |
1,3-benzoxazine-2,4-dione |
| 29457 |  J9X ZINC000020204737 |
2 | C4 H7 N O3 | InChI=1S/C4H7NO3/c1-2-5-3 (6)4(7)8/h2H2,1H3,(H,5,6) (H,7,8); DXRIITVFSTUKPW-UHFFFAOYSA-N |
CCNC(=O)C(=O)O; CCNC(=O)C(O)=O | 2-(ethylamino)-2-oxidanylidene-ethanoic acid |
| 29458 |  J9Y |
2 | C7 H16 N4 O3 | InChI=1S/C7H16N4O3/c1-10- 7(9)11(14)4-2-3-5(8)6(12) 13/h5,14H,2-4,8H2,1H3,(H3 ,9,10,12,13)/t5-/m0/s1; AZWNHVHYFWVYQE-YFKPBYRVSA-N |
CN\C(N)=[N+](O)/CCC[C@H](N)C([O-])=O; CN C(N)=[N+](O)CCC[CH](N)C([O-])=O; NC(CCC/ [N+](O)=C(/N)NC)C([O-])=O; CN/C(=[N+](\C CC[C@@H](C(=O)[O-])N)/O)/N; CNC(=[N+](CC CC(C(=O)[O-])N)O)N |
(2S)-2-amino-5-{[(E)-amino(methylamino)methylidene](hydroxy)azaniumyl}pentanoate |
| 29459 |  J9Z |
2 | C18 H16 N O5 P S | InChI=1S/C18H18NO5PS/c20- 18(17-11-14-8-4-5-9-16(14 )26-17)19-15(12-24-25(21, 22)23)10-13-6-2-1-3-7-13/ h1-9,11,15H,10,12H2,(H,19 ,20)(H2,21,22,23)/p-2/t15 -/m1/s1; SXNKHSLGMRZBAC-OAHLLOKOSA-L |
[O-][P]([O-])(=O)OC[CH](Cc1ccccc1)NC(=O) c2sc3ccccc3c2; [O-][P]([O-])(=O)OC[C@@H] (Cc1ccccc1)NC(=O)c2sc3ccccc3c2; c1ccc(cc 1)CC(COP(=O)([O-])[O-])NC(=O)c2cc3ccccc3 s2; [O-]P([O-])(=O)OCC(NC(=O)c2sc1ccccc1 c2)Cc3ccccc3; c1ccc(cc1)C[C@H](COP(=O)([ O-])[O-])NC(=O)c2cc3ccccc3s2 |
(2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-phenylpropyl phosphate |
| 29460 |  JA0 CHEMBL5558089 |
2 | C13 H11 Cl F N5 | InChI=1S/C13H11ClFN5/c1-1 6-11-10-12(19-13(15)18-11 )20(7-17-10)6-8-3-2-4-9(1 4)5-8/h2-5,7H,6H2,1H3,(H, 16,18,19); QRWOWCTYTJNZEE-UHFFFAOYSA-N |
CNc1c2c(nc(n1)F)n(cn2)Cc3cccc(c3)Cl; CNc 1nc(F)nc2n(Cc3cccc(Cl)c3)cnc12 |
9-[(3-chlorophenyl)methyl]-2-fluoranyl-~{N}-methyl-purin-6-amine |
| 29461 |  JA1 CHEMBL264417 ZINC000029050109 |
9 | C18 H21 N O4 | InChI=1S/C18H21NO4/c1-2-3 -4-5-6-14-7-12-18(17(20)1 3-14)23-16-10-8-15(9-11-1 6)19(21)22/h7-13,20H,2-6H 2,1H3; NNNQXCYHIVPZRH-UHFFFAOYSA-N |
CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)[N+](=O)[O -]; [O-][N+](=O)c2ccc(Oc1ccc(cc1O)CCCCCC )cc2; CCCCCCc1ccc(Oc2ccc(cc2)[N+]([O-])= O)c(O)c1 |
5-HEXYL-2-(4-NITROPHENOXY)PHENOL |
| 29462 |  JA2 CHEMBL468994 ZINC000002568410 |
2 | C12 H17 N3 | InChI=1S/C12H17N3/c13-9-5 -1-2-8-12-14-10-6-3-4-7-1 1(10)15-12/h3-4,6-7H,1-2, 5,8-9,13H2,(H,14,15); XTJRXHPNZGDOGE-UHFFFAOYSA-N |
c1ccc2c(c1)[nH]c(n2)CCCCCN; n2c1ccccc1nc 2CCCCCN; NCCCCCc1[nH]c2ccccc2n1 |
5-(1H-benzimidazol-2-yl)pentan-1-amine |
| 29463 |  JA3 CHEMBL2178291 ZINC000043200327 |
8 | C13 H11 F2 N O2 | InChI=1S/C13H11F2NO2/c1-2 -8-6-10(17)12(7-9(8)14)18 -11-4-3-5-16-13(11)15/h3- 7,17H,2H2,1H3; BJEMGBNLIALWCL-UHFFFAOYSA-N |
Fc2ncccc2Oc1cc(F)c(cc1O)CC; CCc1cc(O)c(O c2cccnc2F)cc1F; CCc1cc(c(cc1F)Oc2cccnc2F )O |
5-ethyl-4-fluoro-2-[(2-fluoropyridin-3-yl)oxy]phenol |
| 29464 |  JA4 |
1 | C25 H22 Cl N3 O7 S2 | InChI=1S/C25H22ClN3O7S2/c 1-36-20-7-3-2-6-17(20)24( 25(33)29(14-23(31)32)13-1 6-5-4-10-37-16)28-38(34,3 5)21-11-15-8-9-22(30)27-1 9(15)12-18(21)26/h2-12,24 ,28H,13-14H2,1H3,(H,27,30 )(H,31,32)/t24-/m1/s1; AZINZNCYZJSBMU-XMMPIXPASA-N |
C2=Cc1cc(c(Cl)cc1NC2=O)S(NC(c3ccccc3OC)C (=O)N(CC(=O)O)Cc4cccs4)(=O)=O; COc1ccccc 1C(C(=O)N(Cc2cccs2)CC(=O)O)NS(=O)(=O)c3c c4c(cc3Cl)NC(=O)C=C4; COc1ccccc1[C@@H](N [S](=O)(=O)c2cc3C=CC(=O)Nc3cc2Cl)C(=O)N( CC(O)=O)Cc4sccc4; COc1ccccc1[CH](N[S](=O )(=O)c2cc3C=CC(=O)Nc3cc2Cl)C(=O)N(CC(O)= O)Cc4sccc4; COc1ccccc1[C@H](C(=O)N(Cc2cc cs2)CC(=O)O)NS(=O)(=O)c3cc4c(cc3Cl)NC(=O )C=C4 |
N-[(2R)-2-{[(7-chloro-2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}-2-(2-methoxyphenyl)acetyl]-N-[(thiophen-2-yl)methyl]glycine |
| 29465 |  JA5 |
1 | C9 H9 N O3 S | InChI=1S/C9H9NO3S/c1-13-9 (12)7-3-5-2-6(4-11)14-8(5 )10-7/h2-3,10-11H,4H2,1H3; FJDCCIDVLHNLOW-UHFFFAOYSA-N |
COC(=O)c1[nH]c2sc(CO)cc2c1; COC(=O)c1cc2 cc(sc2[nH]1)CO |
methyl 2-(hydroxymethyl)-6~{H}-thieno[2,3-b]pyrrole-5-carboxylate |
| 29466 |  JA6 |
1 | C18 H23 F N2 O2 | InChI=1S/C18H23FN2O2/c1-1 2(22)21(16-10-11-16)17(13 -6-8-14(19)9-7-13)18(23)2 0-15-4-2-3-5-15/h6-9,15-1 7H,2-5,10-11H2,1H3,(H,20, 23)/t17-/m1/s1; WMTNJDDVDAMKPW-QGZVFWFLSA-N |
CC(=O)N(C1CC1)[C@H](c2ccc(cc2)F)C(=O)NC3 CCCC3; CC(=O)N(C1CC1)[CH](C(=O)NC2CCCC2) c3ccc(F)cc3; CC(=O)N(C1CC1)[C@@H](C(=O)N C2CCCC2)c3ccc(F)cc3; CC(=O)N(C1CC1)C(c2c cc(cc2)F)C(=O)NC3CCCC3 |
(2R)-N-cyclopentyl-2-[cyclopropyl(ethanoyl)amino]-2-(4-fluorophenyl)ethanamide |
| 29467 |  JA7 |
1 | C29 H29 N3 O9 S2 | InChI=1S/C29H29N3O9S2/c33 -25-13-10-19-16-21(11-12- 23(19)30-25)43(39,40)31-2 8(29(38)32(18-27(36)37)17 -20-6-5-15-42-20)22-7-1-2 -8-24(22)41-14-4-3-9-26(3 4)35/h1-2,5-8,10-13,15-16 ,28,31H,3-4,9,14,17-18H2, (H,30,33)(H,34,35)(H,36,3 7)/t28-/m1/s1; VMCJXXUCJJAXMA-MUUNZHRXSA-N |
OC(=O)CCCCOc1ccccc1[CH](N[S](=O)(=O)c2cc c3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4; OC(=O)CCCCOc1ccccc1[C@@H](N[S](=O)(=O)c 2ccc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4scc c4; c1ccc(c(c1)C(C(=O)N(Cc2cccs2)CC(=O)O )NS(=O)(=O)c3ccc4c(c3)C=CC(=O)N4)OCCCCC( =O)O; c1ccc(c(c1)[C@H](C(=O)N(Cc2cccs2)C C(=O)O)NS(=O)(=O)c3ccc4c(c3)C=CC(=O)N4)O CCCCC(=O)O; c3(S(NC(c1c(cccc1)OCCCCC(O)= O)C(N(Cc2cccs2)CC(O)=O)=O)(=O)=O)ccc4NC( =O)C=Cc4c3 |
5-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}pentanoic acid |
| 29468 |  JA8 ZINC000012959084 |
1 | C7 H5 Br N2 S | InChI=1S/C7H5BrN2S/c8-4-1 -2-6-5(3-4)10-7(9)11-6/h1 -3H,(H2,9,10); ZPUJTWBWSOOMRP-UHFFFAOYSA-N |
c1cc2c(cc1Br)nc(s2)N; Nc1sc2ccc(Br)cc2n1 | 5-bromanyl-1,3-benzothiazol-2-amine |
| 29469 |  JA9 CHEMBL1086440 DB12245 ZINC000001444556 |
2 | C14 H9 Cl3 N2 O S | InChI=1S/C14H9Cl3N2OS/c1- 21-14-18-9-5-8(16)12(6-10 (9)19-14)20-11-4-2-3-7(15 )13(11)17/h2-6H,1H3,(H,18 ,19); NQPDXQQQCQDHHW-UHFFFAOYSA-N |
CSc1[nH]c2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2n1; CSc1[nH]c2cc(c(cc2n1)Cl)Oc3cccc(c3Cl)Cl |
6-[2,3-bis(chloranyl)phenoxy]-5-chloranyl-2-methylsulfanyl-1H-benzimidazole; Triclabendazole |
| 29470 |  JAA CHEMBL449572 ZINC000004492883 |
27 | C12 H18 O3 | InChI=1S/C12H18O3/c1-2-3- 4-5-10-9(8-12(14)15)6-7-1 1(10)13/h3-4,9-10H,2,5-8H 2,1H3,(H,14,15)/b4-3-/t9- ,10-/m1/s1; ZNJFBWYDHIGLCU-HWKXXFMVSA-N |
CCC=CC[CH]1[CH](CCC1=O)CC(O)=O; CC/C=C\C [C@@H]1[C@H](CCC1=O)CC(=O)O; CC\C=C/C[C@ @H]1[C@H](CCC1=O)CC(O)=O; CCC=CCC1C(CCC1 =O)CC(=O)O; O=C1C(C(CC(=O)O)CC1)C\C=C/CC |
{(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid |
| 29471 |  JAB ZINC000002565045 |
2 | C4 H4 N2 O S | InChI=1S/C4H4N2OS/c5-4(8) 3-1-2-6-7-3/h1-2H,(H2,5,8 ); CEDRGDFENMZKCQ-UHFFFAOYSA-N |
c1cnoc1C(=S)N; NC(=S)c1oncc1 | 1,2-oxazole-5-carbothioamide |
| 29472 |  JAC CHEMBL1649681 ZINC000066113012 |
3 | C18 H18 F3 N3 O2 | InChI=1S/C18H18F3N3O2/c19 -18(20,21)17-14-11-26-9-7 -15(14)24(22-17)13-5-3-12 (4-6-13)10-23-8-1-2-16(23 )25/h3-6H,1-2,7-11H2; URIDIEFPWLZYEF-UHFFFAOYSA-N |
O=C1N(CCC1)Cc4ccc(n2nc(c3c2CCOC3)C(F)(F) F)cc4; c1cc(ccc1CN2CCCC2=O)n3c4c(c(n3)C( F)(F)F)COCC4; FC(F)(F)c1nn(c2CCOCc12)c3c cc(CN4CCCC4=O)cc3 |
1-({4-[3-(TRIFLUOROMETHYL)-6,7-DIHYDROPYRANO[4,3-C]PYRAZOL-1(4H)-YL]PHENYL}METHYL)-2-PYRROLIDINONE |
| 29473 |  JAD CHEMBL3326454 ZINC000146592897 |
1 | C15 H16 Cl N3 O2 | InChI=1S/C15H16ClN3O2/c1- 8-10(4-3-9(7-17)12(8)16)1 3-15(21-2)14-11(20)5-6-19 (14)18-13/h3-4,11,14-15,2 0H,5-6H2,1-2H3/t11-,14-,1 5+/m0/s1; RJZJEPYCJHLWQR-TUKIKUTGSA-N |
Cc1c(ccc(c1Cl)C#N)C2=NN3CCC(C3C2OC)O; Cc 1c(ccc(c1Cl)C#N)C2=NN3CC[C@@H]([C@H]3[C@ @H]2OC)O; N#Cc3ccc(C2=NN1CCC(O)C1C2OC)c( c3Cl)C; CO[CH]1[CH]2[CH](O)CCN2N=C1c3ccc (C#N)c(Cl)c3C; CO[C@H]1[C@@H]2[C@@H](O)C CN2N=C1c3ccc(C#N)c(Cl)c3C |
2-chloro-4-[(3S,3aS,4S)-4-hydroxy-3-methoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile |
| 29474 |  JAE ZINC000000332484 |
2 | C7 H6 N2 S | InChI=1S/C7H6N2S/c8-5-1-2 -6-7(3-5)10-4-9-6/h1-4H,8 H2; FAYAYUOZWYJNBD-UHFFFAOYSA-N |
c1cc2c(cc1N)scn2; Nc1ccc2ncsc2c1 | 1,3-benzothiazol-6-amine |
| 29475 |  JAF CHEMBL2440218 ZINC000000193558 |
1 | C15 H17 N O4 S | InChI=1S/C15H17NO4S/c1-10 -8-12(17)9-11(2)15(10)16- 21(18,19)14-6-4-13(20-3)5 -7-14/h4-9,16-17H,1-3H3; UXSFANIQULVRMS-UHFFFAOYSA-N |
Cc1cc(cc(c1NS(=O)(=O)c2ccc(cc2)OC)C)O; C Oc1ccc(cc1)[S](=O)(=O)Nc2c(C)cc(O)cc2C; O=S(=O)(Nc1c(cc(O)cc1C)C)c2ccc(OC)cc2 |
N-(4-hydroxy-2,6-dimethylphenyl)-4-methoxybenzenesulfonamide |
| 29476 |  JAG |
1 | C23 H20 F3 N O3 | InChI=1S/C23H20F3NO3/c1-1 4-21(22(28)19-4-2-3-5-20( 19)27-14)15-6-8-16(9-7-15 )29-17-10-12-18(13-11-17) 30-23(24,25)26/h6-13,21H, 2-5H2,1H3/t21-/m1/s1; VUKDUSVBXDIIJP-OAQYLSRUSA-N |
CC1=NC2=C(CCCC2)C(=O)[CH]1c3ccc(Oc4ccc(O C(F)(F)F)cc4)cc3; CC1=NC2=C(CCCC2)C(=O)C 1c3ccc(cc3)Oc4ccc(cc4)OC(F)(F)F; CC1=NC2 =C(CCCC2)C(=O)[C@H]1c3ccc(Oc4ccc(OC(F)(F )F)cc4)cc3 |
2-methyl-3-[4-[4-(trifluoromethyloxy)phenoxy]phenyl]-5,6,7,8-tetrahydro-3~{H}-quinolin-4-one |
| 29477 |  JAH ZINC000012370167 |
3 | C12 H12 N2 | InChI=1S/C12H12N2/c13-8-1 0-6-7-12(14-9-10)11-4-2-1 -3-5-11/h1-7,9H,8,13H2; YXWLMYSYKQXBQE-UHFFFAOYSA-N |
c1ccc(cc1)c2ccc(cn2)CN; NCc1ccc(nc1)c2cc ccc2 |
(6-phenylpyridin-3-yl)methanamine |
| 29478 |  JAI ZINC000033922584 |
1 | C18 H29 N O4 | InChI=1S/C18H29NO4/c1-4-6 -7-8-14-13(9-10-15(14)20) 11-16(21)19-17(18(22)23)1 2(3)5-2/h6-7,12-14,17H,4- 5,8-11H2,1-3H3,(H,19,21)( H,22,23)/b7-6-/t12-,13+,1 4+,17-/m0/s1; IBZYPBGPOGJMBF-QRHMYKSGSA-N |
O=C(NC(C(=O)O)C(C)CC)CC1CCC(=O)C1C\C=C/C C; CCC=CCC1C(CCC1=O)CC(=O)NC(C(C)CC)C(=O )O; CC\C=C/C[C@@H]1[C@H](CCC1=O)CC(=O)N[ C@@H]([C@@H](C)CC)C(O)=O; CCC=CC[CH]1[CH ](CCC1=O)CC(=O)N[CH]([CH](C)CC)C(O)=O; C C/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)N[C@@H] ([C@@H](C)CC)C(=O)O |
N-({(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetyl)-L-isoleucine |
| 29479 |  JAJ |
1 | C28 H27 N3 O9 S2 | InChI=1S/C28H27N3O9S2/c32 -24-12-9-18-15-20(10-11-2 2(18)29-24)42(38,39)30-27 (21-6-1-2-7-23(21)40-13-3 -8-25(33)34)28(37)31(17-2 6(35)36)16-19-5-4-14-41-1 9/h1-2,4-7,9-12,14-15,27, 30H,3,8,13,16-17H2,(H,29, 32)(H,33,34)(H,35,36)/t27 -/m1/s1; XMWFXIHFGQHVEA-HHHXNRCGSA-N |
OC(=O)CCCOc1ccccc1[C@@H](N[S](=O)(=O)c2c cc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4 ; c1ccc(c(c1)C(C(=O)N(Cc2cccs2)CC(=O)O)N S(=O)(=O)c3ccc4c(c3)C=CC(=O)N4)OCCCC(=O) O; c1ccc(c(c1)[C@H](C(=O)N(Cc2cccs2)CC(= O)O)NS(=O)(=O)c3ccc4c(c3)C=CC(=O)N4)OCCC C(=O)O; N(C(c1c(cccc1)OCCCC(O)=O)C(N(Cc2 cccs2)CC(O)=O)=O)S(c4cc3c(NC(=O)C=C3)cc4 )(=O)=O; OC(=O)CCCOc1ccccc1[CH](N[S](=O) (=O)c2ccc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)C c4sccc4 |
4-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}butanoic acid |
| 29480 |  JAK CHEMBL2159141 ZINC000095577907 |
5 | C14 H17 N5 | InChI=1S/C14H17N5/c1-9-18 -12-8-17-14-11(4-7-16-14) 13(12)19(9)10-2-5-15-6-3- 10/h4,7-8,10,15H,2-3,5-6H 2,1H3,(H,16,17); XTQACRIFOIASKV-UHFFFAOYSA-N |
Cc1nc2cnc3c(c2n1C4CCNCC4)cc[nH]3; Cc1nc2 cnc3[nH]ccc3c2n1C4CCNCC4; n4c1nccc1c2c(n c(n2C3CCNCC3)C)c4 |
2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine |
| 29481 |  JAL CHEMBL33845 DB11396 ZINC000000056435 |
2 | C13 H10 Cl2 O2 | InChI=1S/C13H10Cl2O2/c14- 10-1-3-12(16)8(6-10)5-9-7 -11(15)2-4-13(9)17/h1-4,6 -7,16-17H,5H2; MDNWOSOZYLHTCG-UHFFFAOYSA-N |
c1cc(c(cc1Cl)Cc2cc(ccc2O)Cl)O; Oc1ccc(Cl )cc1Cc2cc(Cl)ccc2O |
4-chloranyl-2-[(5-chloranyl-2-oxidanyl-phenyl)methyl]phenol; Dichlorophen |
| 29482 |  JAN CHEMBL289228 DB04960 ZINC000024809155 |
4 | C27 H22 Cl2 N4 O | InChI=1S/C27H22Cl2N4O/c1- 32-16-31-15-25(32)27(30,1 8-6-9-20(28)10-7-18)19-8- 11-24-23(13-19)22(14-26(3 4)33(24)2)17-4-3-5-21(29) 12-17/h3-16H,30H2,1-2H3/t 27-/m1/s1; PLHJCIYEEKOWNM-HHHXNRCGSA-N |
Cn1cncc1C(c2ccc(cc2)Cl)(c3ccc4c(c3)C(=CC (=O)N4C)c5cccc(c5)Cl)N; Clc1cccc(c1)C=3c 2cc(ccc2N(C(=O)C=3)C)C(N)(c4cncn4C)c5ccc (Cl)cc5; Cn1cncc1[C](N)(c2ccc(Cl)cc2)c3c cc4N(C)C(=O)C=C(c5cccc(Cl)c5)c4c3; Cn1cn cc1[C@@](N)(c2ccc(Cl)cc2)c3ccc4N(C)C(=O) C=C(c5cccc(Cl)c5)c4c3; Cn1cncc1[C@@](c2c cc(cc2)Cl)(c3ccc4c(c3)C(=CC(=O)N4C)c5ccc c(c5)Cl)N |
6-[(S)-AMINO(4-CHLOROPHENYL)(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-4-(3-CHLOROPHENYL)-1-METHYLQUINOLIN-2(1H)-ONE; R115777; TIPIFARNIB |
| 29483 |  JAO |
2 | C18 H38 O | InChI=1S/C18H38O/c1-3-4-5 -6-7-8-9-10-11-12-13-14-1 5-16-18(2)17-19/h18-19H,3 -17H2,1-2H3/t18-/m0/s1; DMNPDGLMNXDSPT-SFHVURJKSA-N |
CCCCCCCCCCCCCCC[C@H](C)CO; CCCCCCCCCCCCC CC[CH](C)CO; CCCCCCCCCCCCCCCC(C)CO; OCC( CCCCCCCCCCCCCCC)C |
(2S)-2-methylheptadecan-1-ol |
| 29484 |  JAP CHEMBL4111725 |
4 | C16 H21 F N8 | InChI=1S/C16H21FN8/c1-10- 8-18-11(2)15-19-13(21-25( 10)15)4-5-14-20-16(22-23( 14)3)24-7-6-12(17)9-24/h8 ,12H,4-7,9H2,1-3H3; AAQDTTZBZQZYLT-UHFFFAOYSA-N |
Cn1nc(nc1CCc1nc2c(C)ncc(C)n2n1)N1CC(F)CC 1; Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CC[C H](F)C4; Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4 CCC(C4)F)C; Cn1nc(nc1CCc2nn3c(C)cnc(C)c3 n2)N4CC[C@@H](F)C4; Cc1cnc(c2n1nc(n2)CCc 3nc(nn3C)N4CC[C@H](C4)F)C |
(4S)-2-(2-{3-[(3R)-3-fluoropyrrolidin-1-yl]-1-methyl-1H-1,2,4-triazol-5-yl}ethyl)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine |
| 29485 |  JAQ |
1 | C27 H31 N7 S | InChI=1S/C27H31N7S/c1-19- 3-6-22(21-7-4-20(5-8-21)1 0-12-34-15-13-33(2)14-16- 34)17-23(19)30-27-31-24(1 8-35-27)26-29-11-9-25(28) 32-26/h3-9,11,17-18H,10,1 2-16H2,1-2H3,(H,30,31)(H2 ,28,29,32); YEHUGDAOBVLFAB-UHFFFAOYSA-N |
CN1CCN(CC1)CCc2ccc(cc2)c3ccc(C)c(Nc4scc( n4)c5nccc(N)n5)c3; Cc1ccc(cc1Nc2nc(cs2)c 3nccc(n3)N)c4ccc(cc4)CCN5CCN(CC5)C |
4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]-1,3-thiazol-2-amine |
| 29486 |  JAR CHEMBL572517 ZINC000044713305 |
2 | C20 H25 N5 O | InChI=1S/C20H25N5O/c1-13( 2)25-19-16(9-21-25)20(26) 23-18(22-19)17-12-24(10-1 4(17)3)11-15-7-5-4-6-8-15 /h4-9,13-14,17H,10-12H2,1 -3H3,(H,22,23,26)/t14-,17 -/m1/s1; PUGMRQMXTZPAIZ-RHSMWYFYSA-N |
CC(C)n1ncc2C(=O)NC(=Nc12)[C@@H]3CN(C[C@H ]3C)Cc4ccccc4; C[C@@H]1C[N@@](C[C@H]1C2= Nc3c(cnn3C(C)C)C(=O)N2)Cc4ccccc4; CC(C)n 1ncc2C(=O)NC(=Nc12)[CH]3CN(C[CH]3C)Cc4cc ccc4; O=C1NC(=Nc2c1cnn2C(C)C)C4C(C)CN(Cc 3ccccc3)C4; CC1CN(CC1C2=Nc3c(cnn3C(C)C)C (=O)N2)Cc4ccccc4 |
6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(1-methylethyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one |
| 29487 |  JAS DB03850 ZINC000263621129 |
1 | C44 H64 N4 O13 | InChI=1S/C44H64N4O13/c1-2 6-12-9-10-14-40-45-33(23- 58-40)43-47-34(24-60-43)4 4-46-32(22-59-44)42(57-8) 29(4)36(53)19-30(50)18-31 (51)20-41(54)61-39(26)21- 38(56-7)27(2)15-16-35(52) 28(3)37(55-6)13-11-17-48( 5)25-49/h10-11,14,17,22-2 4,26-31,37-39,42,49-51H,9 ,12-13,15-16,18-21,25H2,1 -8H3/b14-10+,17-11+/t26-, 27+,28+,29+,30+,31+,37-,3 8+,39+,42+/m1/s1; VMTDLKOWOZYTPX-RZKNNNBGSA-N |
CC1CCC=Cc2nc(co2)-c3nc(co3)-c4nc(co4)C(C (C(=O)CC(CC(CC(=O)OC1CC(C(C)CCC(=O)C(C)C (CC=CN(C)CO)OC)OC)O)O)C)OC; C[C@@H]1CC\C =C\c2nc(co2)-c3nc(co3)-c4nc(co4)[C@H]([C @H](C(=O)C[C@H](C[C@@H](CC(=O)O[C@H]1C[C @@H]([C@@H](C)CCC(=O)[C@H](C)[C@@H](C\C= C\N(C)CO)OC)OC)O)O)C)OC; CO[CH](CC=CN(C) CO)[CH](C)C(=O)CC[CH](C)[CH](C[CH]1OC(=O )C[CH](O)C[CH](O)CC(=O)[CH](C)[CH](OC)c2 coc(n2)c3coc(n3)c4coc(C=CCC[CH]1C)n4)OC; O=C(C(C)C(OC)C\C=C\N(C)CO)CCC(C)C(OC)CC 4OC(=O)CC(O)CC(O)CC(=O)C(C)C(OC)c1nc(oc1 )c2nc(oc2)c3nc(oc3)C=CCCC4C; CO[C@H](C/C =C/N(C)CO)[C@@H](C)C(=O)CC[C@H](C)[C@H]( C[C@@H]1OC(=O)C[C@@H](O)C[C@H](O)CC(=O)[ C@H](C)[C@H](OC)c2coc(n2)c3coc(n3)c4coc( /C=C/CC[C@H]1C)n4)OC |
JASPISAMIDE A |
| 29488 |  JAT ZINC000006535543 |
3 | C8 H11 N O3 S | InChI=1S/C8H11NO3S/c9-6-5 -7-1-3-8(4-2-7)13(10,11)1 2/h1-4H,5-6,9H2,(H,10,11, 12); RYBFWJVHZIKGQJ-UHFFFAOYSA-N |
NCCc1ccc(cc1)[S](O)(=O)=O; c1cc(ccc1CCN) S(=O)(=O)O |
4-(2-azanylethyl)benzenesulfonic acid |
| 29489 |  JAU CHEMBL5076986 |
1 | C28 H36 Cl2 N7 O P | InChI=1S/C28H36Cl2N7OP/c1 -35-14-16-36(17-15-35)21- 10-12-37(13-11-21)25-9-8- 20(18-22(25)29)32-28-31-1 9-23(30)27(34-28)33-24-6- 4-5-7-26(24)39(2,3)38/h4- 9,18-19,21H,10-17H2,1-3H3 ,(H2,31,32,33,34); YVGYDPFKZQBIRJ-UHFFFAOYSA-N |
CN1CCN(CC1)C2CCN(CC2)c3ccc(cc3Cl)Nc4ncc( c(n4)Nc5ccccc5P(=O)(C)C)Cl; CN1CCN(CC1)C 2CCN(CC2)c3ccc(Nc4ncc(Cl)c(Nc5ccccc5[P]( C)(C)=O)n4)cc3Cl |
5-chloranyl-N2-[3-chloranyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine |
| 29490 |  JAV CHEMBL5723365 |
1 | C20 H17 F N2 O4 S | InChI=1S/C20H17FN2O4S/c1- 13-10-15(14-6-3-2-4-7-14) 11-18(19(13)21)20(25)22-2 3-28(26,27)17-9-5-8-16(24 )12-17/h2-12,23-24H,1H3,( H,22,25); KVJFJJXCBRSCDY-UHFFFAOYSA-N |
Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2cccc(c2)O )c3ccccc3; c1(cc(ccc1)O)S(NNC(c2cc(cc(C) c2F)c3ccccc3)=O)(=O)=O; Cc1cc(cc(C(=O)NN [S](=O)(=O)c2cccc(O)c2)c1F)c3ccccc3 |
4-fluoro-N'-[(3-hydroxyphenyl)sulfonyl]-5-methyl[1,1'-biphenyl]-3-carbohydrazide |
| 29491 |  JAW CHEMBL1435541 ZINC000013816304 |
5 | C9 H8 N2 O | InChI=1S/C9H8N2O/c10-9(12 )7-1-2-8-6(5-7)3-4-11-8/h 1-5,11H,(H2,10,12); GQMYQEAXTITUAE-UHFFFAOYSA-N |
NC(=O)c1ccc2[nH]ccc2c1; c1cc2c(cc[nH]2)c c1C(=O)N |
1~{H}-indole-5-carboxamide |
| 29492 |  JAX |
1 | C12 H11 N O3 | InChI=1S/C12H11NO3/c1-7(1 1(14)12(15)16)9-6-13-10-5 -3-2-4-8(9)10/h2-6,13-14H ,1H3,(H,15,16)/b11-7+; PPGRYTGRWGDNAP-YRNVUSSQSA-N |
C/C(=C(/C(=O)O)\O)/c1c[nH]c2c1cccc2; C\C (=C(O)\C(O)=O)c1c[nH]c2ccccc12; CC(=C(C( =O)O)O)c1c[nH]c2c1cccc2; CC(=C(O)C(O)=O) c1c[nH]c2ccccc12 |
(E)-3-(1H-indol-3-yl)-2-oxidanyl-but-2-enoic acid |
| 29493 |  JAY CHEMBL4090695 |
1 | C35 H33 F2 N5 O2 | InChI=1S/C35H33F2N5O2/c36 -28-13-5-1-9-24(28)32-38- 30-15-7-3-11-26(30)34(43) 41(32)22-21-40-19-17-23(1 8-20-40)42-33(25-10-2-6-1 4-29(25)37)39-31-16-8-4-1 2-27(31)35(42)44/h1-16,23 ,32-33,38-39H,17-22H2/t32 -,33-/m1/s1; ZMXNWFRGUZJFLG-CZNDPXEESA-N |
Fc1ccccc1[CH]2Nc3ccccc3C(=O)N2CCN4CCC(CC 4)N5[CH](Nc6ccccc6C5=O)c7ccccc7F; c1ccc( c(c1)C2Nc3ccccc3C(=O)N2CCN4CCC(CC4)N5C(N c6ccccc6C5=O)c7ccccc7F)F; Fc1ccccc1[C@@H ]2Nc3ccccc3C(=O)N2CCN4CCC(CC4)N5[C@@H](N c6ccccc6C5=O)c7ccccc7F; c1ccc(c(c1)[C@@H ]2Nc3ccccc3C(=O)N2CCN4CCC(CC4)N5[C@@H](N c6ccccc6C5=O)c7ccccc7F)F |
(2R)-2-(2-fluorophenyl)-3-[2-[4-[(2R)-2-(2-fluorophenyl)-4-oxidanylidene-1,2-dihydroquinazolin-3-yl]piperidin-1-yl]ethyl]-1,2-dihydroquinazolin-4-one |
| 29494 |  JAZ |
6 | C7 H15 O9 P | InChI=1S/C7H15O9P/c8-3-2( 1-16-17(13,14)15)4(9)6(11 )7(12)5(3)10/h2-12H,1H2,( H2,13,14,15)/t2-,3-,4-,5+ ,6+,7-/m1/s1; UJSILGAUEGUBGA-NYLBLOMBSA-N |
C(C1[C@H]([C@@H](C([C@H]([C@@H]1O)O)O)O) O)OP(=O)(O)O; O[CH]1[CH](O)[CH](O)[CH](C O[P](O)(O)=O)[CH](O)[CH]1O; O[C@@H]1[C@@ H](O)[C@H](O)[C@@H](CO[P](O)(O)=O)[C@@H] (O)[C@@H]1O; C(C1C(C(C(C(C1O)O)O)O)O)OP( =O)(O)O |
6-PHOSPHOCYCLOPHELLITOL |
| 29495 |  JB0 |
6 | C55 H74 O22 | InChI=1S/C55H74O22/c1-21- 14-28-16-32(59)47-49(45(2 8)31(58)15-21)53(65)46-30 (57)8-10-36(48(46)52(47)6 4)73-42-18-34(61)55(27(7) 71-42)77-44-20-38(51(63)2 5(5)69-44)75-40-13-11-35( 23(3)67-40)72-41-17-33(60 )54(26(6)70-41)76-43-19-3 7(50(62)24(4)68-43)74-39- 12-9-29(56)22(2)66-39/h8, 10,14-15,22-27,29,32-35,3 7-44,50-51,54-63H,9,11-13 ,16-20H2,1-7H3/t22-,23-,2 4+,25+,26+,27+,29-,32+,33 +,34+,35-,37-,38+,39-,40- ,41-,42-,43-,44-,50-,51+, 54+,55+/m0/s1; YMSZNAXJMXNNPT-HUUHVTJASA-N |
C[C@@H]1O[C@H](CC[C@@H]1O)O[C@H]2C[C@@H] (O[C@H](C)[C@@H]2O)O[C@H]3[C@H](O)C[C@@H ](O[C@@H]3C)O[C@H]4CC[C@@H](O[C@H]4C)O[C @@H]5C[C@@H](O[C@H](C)[C@H]5O)O[C@H]6[C@ H](O)C[C@@H](O[C@@H]6C)Oc7ccc(O)c8C(=O)C 9=C([C@H](O)Cc%10cc(C)cc(O)c9%10)C(=O)c7 8; Cc1cc2c(c(c1)O)C3=C([C@@H](C2)O)C(=O) c4c(ccc(c4C3=O)O)O[C@H]5C[C@H]([C@@H]([C @H](O5)C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C )O)O[C@H]7CC[C@@H]([C@@H](O7)C)O[C@H]8C[ C@H]([C@@H]([C@H](O8)C)O[C@H]9C[C@@H]([C @H]([C@H](O9)C)O)O[C@H]1CC[C@@H]([C@@H]( O1)C)O)O)O; C[CH]1O[CH](CC[CH]1O)O[CH]2C [CH](O[CH](C)[CH]2O)O[CH]3[CH](O)C[CH](O [CH]3C)O[CH]4CC[CH](O[CH]4C)O[CH]5C[CH]( O[CH](C)[CH]5O)O[CH]6[CH](O)C[CH](O[CH]6 C)Oc7ccc(O)c8C(=O)C9=C([CH](O)Cc%10cc(C) cc(O)c9%10)C(=O)c78; Cc1cc2c(c(c1)O)C3=C (C(C2)O)C(=O)c4c(ccc(c4C3=O)O)OC5CC(C(C( O5)C)OC6CC(C(C(O6)C)O)OC7CCC(C(O7)C)OC8C C(C(C(O8)C)OC9CC(C(C(O9)C)O)OC1CCC(C(O1) C)O)O)O |
(6~{R})-3-methyl-8-[(2~{S},4~{R},5~{S},6~{R})-6-methyl-5-[(2~{S},4~{R},5~{R},6~{R})-6-methyl-4-[(2~{S},5~{S},6~{S})-6-methyl-5-[(2~{S},4~{R},5~{S},6~{R})-6-methyl-5-[(2~{S},4~{S},5~{S},6~{R})-6-methyl-4-[(2~{S},5~{S},6~{S})-6-methyl-5-oxidanyl-oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-1,6,11-tris(oxidanyl)-5,6-dihydrobenzo[a]anthracene-7,12-dione |
| 29496 |  JB1 CHEMBL454123 ZINC000033965072 |
1 | C28 H46 O3 | InChI=1S/C28H46O3/c1-5-6- 8-21(14-16-29)19(2)25-12- 13-26-22(9-7-15-28(25,26) 4)10-11-23-17-24(30)18-27 (31)20(23)3/h10-11,19,21, 24-27,29-31H,3,5-9,12-18H 2,1-2,4H3/b22-10+,23-11-/ t19-,21+,24-,25-,26+,27+, 28-/m1/s1; MBUIFNPNESWHQQ-LGKYDQOKSA-N |
CCCC[C@@H](CCO)[C@@H](C)[C@H]1CC[C@H]2\C (CCC[C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C 3=C; OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C(C)C( CCCC)CCO)CCC12)CC(O)C3; CCCC[C@@H](CCO)[ C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\ C=C/3\C[C@H](C[C@@H](C3=C)O)O)C; CCCC[CH ](CCO)[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC =C3C[CH](O)C[CH](O)C3=C; CCCCC(CCO)C(C)C 1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C |
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-(2-hydroxyethyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
| 29497 |  JB2 ZINC000096095134 |
4 | C16 H26 N6 O14 P2 | InChI=1S/C16H26N6O14P2/c1 -4-6(17)9(24)11(26)15(33- 4)35-38(30,31)36-37(28,29 )32-2-5-8(23)10(25)14(34- 5)22-3-19-7-12(22)20-16(1 8)21-13(7)27/h3-6,8-11,14 -15,23-26H,2,17H2,1H3,(H, 28,29)(H,30,31)(H3,18,20, 21,27)/t4-,5-,6-,8-,9+,10 -,11+,14-,15-/m1/s1; PMFIPWCEUCAMAY-YVXBHLEUSA-N |
C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP( =O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@ H](O2)n3cnc4c3N=C(NC4=O)N)O)O)O)O)N; C[C H]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[ CH]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34)N) [CH](O)[CH](O)[CH]1N; C[C@H]1O[C@H](O[P] (O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O )[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)[C@@H](O )[C@@H](O)[C@@H]1N; CC1C(C(C(C(O1)OP(=O) (O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4 =O)N)O)O)O)O)N; O=C4NC(=Nc1c4ncn1C2OC(C( O)C2O)COP(=O)(OP(=O)(OC3OC(C(N)C(O)C3O)C )O)O)N |
GDP-perosamine |
| 29498 |  JB3 ZINC000096095135 |
1 | C18 H28 N6 O15 P2 | InChI=1S/C18H28N6O15P2/c1 -5-8(21-6(2)25)11(27)13(2 9)17(36-5)38-41(33,34)39- 40(31,32)35-3-7-10(26)12( 28)16(37-7)24-4-20-9-14(2 4)22-18(19)23-15(9)30/h4- 5,7-8,10-13,16-17,26-29H, 3H2,1-2H3,(H,21,25)(H,31, 32)(H,33,34)(H3,19,22,23, 30)/t5-,7-,8-,10-,11+,12- ,13+,16-,17-/m1/s1; QYYLCPNKZRMSFL-XEDXKBCUSA-N |
C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C @H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)N C(=Nc34)N)[C@@H](O)[C@@H](O)[C@@H]1NC(C) =O; CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2 C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O)O)O)O)NC( =O)C; O=C4NC(=Nc1c4ncn1C2OC(C(O)C2O)COP( =O)(OP(=O)(OC3OC(C(NC(=O)C)C(O)C3O)C)O)O )N; C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1 )OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]( [C@@H](O2)n3cnc4c3N=C(NC4=O)N)O)O)O)O)NC (=O)C; C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O )OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4C(=O)N C(=Nc34)N)[CH](O)[CH](O)[CH]1NC(C)=O |
GDP-N-acetylperosamine |
| 29499 |  JB5 CHEMBL3353658 ZINC000000158699 |
2 | C8 H7 N3 | InChI=1S/C8H7N3/c9-6-1-2- 7-8(5-6)11-4-3-10-7/h1-5H ,9H2; MSGRFBKVMUKEGZ-UHFFFAOYSA-N |
c1cc2c(cc1N)nccn2; Nc1ccc2nccnc2c1 | quinoxalin-6-amine |
| 29500 |  JB6 |
2 | C24 H34 N10 O13 P2 S2 | InChI=1S/C24H34N10O13P2S2 /c25-19-13-21(29-6-27-19) 33(8-31-13)23-17(38)15(36 )11(46-23)1-2-42-48(40,50 )43-3-10(35)4-44-49(41,51 )45-5-12-16(37)18(39)24(4 7-12)34-9-32-14-20(26)28- 7-30-22(14)34/h6-12,15-18 ,23-24,35-39H,1-5H2,(H,40 ,50)(H,41,51)(H2,25,27,29 )(H2,26,28,30)/t10-,11+,1 2+,15+,16+,17+,18+,23+,24 +,48+,49-/m0/s1; OABPMBSLNAAXBR-CZUYOEIMSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)CCO[P@](=O)(OC[C@@H](CO[P@@](=O)( OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5n cnc6N)O)O)S)O)S)O)O)N; c1nc(c2c(n1)n(cn2 )C3C(C(C(O3)CCOP(=O)(OCC(COP(=O)(OCC4C(C (C(O4)n5cnc6c5ncnc6N)O)O)S)O)S)O)O)N; Nc 1ncnc2n(cnc12)[CH]3O[CH](CCO[P](S)(=O)OC [CH](O)CO[P](S)(=O)OC[CH]4O[CH]([CH](O)[ CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O; Nc 1ncnc2n(cnc12)[C@@H]3O[C@H](CCO[P@](S)(= O)OC[C@H](O)CO[P@@](S)(=O)OC[C@H]4O[C@H] ([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H ](O)[C@H]3O |
|
| 29501 |  JB7 CHEMBL3309678 ZINC000098209039 |
1 | C21 H28 Br N3 O8 | InChI=1S/C21H28BrN3O8/c1- 13(26)25(12-14-5-7-15(22) 8-6-14)11-3-2-4-16(19(29) 30)23-21(33)24-17(20(31)3 2)9-10-18(27)28/h5-8,16-1 7H,2-4,9-12H2,1H3,(H,27,2 8)(H,29,30)(H,31,32)(H2,2 3,24,33)/t16-,17-/m0/s1; ARLQMQGVVFXZCW-IRXDYDNUSA-N |
CC(=O)N(CCCC[CH](NC(=O)N[CH](CCC(O)=O)C( O)=O)C(O)=O)Cc1ccc(Br)cc1; CC(=O)N(CCCC[ C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)= O)Cc1ccc(Br)cc1; Brc1ccc(cc1)CN(C(=O)C)C CCCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O; CC (=O)N(CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(= O)O)Cc1ccc(cc1)Br; CC(=O)N(CCCC[C@@H](C( =O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)Cc1cc c(cc1)Br |
N-({(1S)-5-[acetyl(4-bromobenzyl)amino]-1-carboxypentyl}carbamoyl)-L-glutamic acid; (S)-2-(3-((S)-5-(N-(4-bromobenzyl)acetamido)-1-carboxypentyl)ureido)pentanedioic acid |
| 29502 |  JB8 CHEMBL4071778 ZINC000169743962 |
2 | C8 H8 B N O2 | InChI=1S/C8H8BNO2/c11-9(1 2)7-2-1-6-3-4-10-8(6)5-7/ h1-5,10-12H; ZVMHOIWRCCZGPZ-UHFFFAOYSA-N |
B(c1ccc2cc[nH]c2c1)(O)O; OB(O)c1ccc2cc[n H]c2c1 |
1~{H}-indol-6-ylboronic acid |
| 29503 |  JB9 |
2 | C31 H45 N7 O11 | InChI=1S/C31H45N7O11/c1-3 -10-45-29-23(35-17(2)41)2 5(43)27(22(15-40)48-29)49 -30-26(44)28(24(42)21(14- 39)47-30)46-16-20-13-38(3 7-36-20)12-19-7-4-6-18(11 -19)8-5-9-34-31(32)33/h3- 8,11,13,21-30,39-40,42-44 H,1,9-10,12,14-16H2,2H3,( H,35,41)(H4,32,33,34)/b8- 5-/t21-,22-,23-,24+,25-,2 6-,27-,28+,29-,30+/m1/s1; WAFWFCVAGPTDEW-ORJNFUHYSA-N |
CC(=O)NC1C(C(C(OC1OCC=C)CO)OC2C(C(C(C(O2 )CO)O)OCc3cn(nn3)Cc4cccc(c4)C=CCN=C(N)N) O)O; CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H ]2O[C@H](CO)[C@H](O)[C@H](OCc3cn(Cc4cccc (\C=C/CN=C(N)N)c4)nn3)[C@H]2O)[C@@H](CO) O[C@H]1OCC=C; CC(=O)N[C@@H]1[C@H]([C@@H] ([C@H](O[C@H]1OCC=C)CO)O[C@H]2[C@@H]([C@ H]([C@H]([C@H](O2)CO)O)OCc3cn(nn3)Cc4ccc c(c4)/C=C\CN=C(N)N)O)O; CC(=O)N[CH]1[CH] (O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](OCc3c n(Cc4cccc(C=CCN=C(N)N)c4)nn3)[CH]2O)[CH] (CO)O[CH]1OCC=C |
~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-[[1-[[3-[(~{Z})-3-[bis(azanyl)methylideneamino]prop-1-enyl]phenyl]methyl]-1,2,3-triazol-4-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-2-prop-2-enoxy-oxan-3-yl]ethanamide; JB97 |
| 29504 |  JBA CHEMBL4437188 |
1 | C19 H22 N2 O6 S | InChI=1S/C19H22N2O6S/c1-1 9(17(22)20-24,28(2,25)26) 11-16-12-21(18(23)27-16)1 5-9-7-14(8-10-15)6-5-13-3 -4-13/h7-10,13,16,24H,3-4 ,11-12H2,1-2H3,(H,20,22)/ t16-,19+/m0/s1; ZXMGACHEILAVEA-QFBILLFUSA-N |
CC(CC1CN(C(=O)O1)c2ccc(cc2)C#CC3CC3)(C(= O)NO)S(=O)(=O)C; O=S(=O)(C)C(C)(CC3OC(N( c1ccc(cc1)C#CC2CC2)C3)=O)C(NO)=O; C[C@@] (C[C@H]1CN(C(=O)O1)c2ccc(cc2)C#CC3CC3)(C (=O)NO)S(=O)(=O)C; C[C@@](C[C@H]1CN(C(=O )O1)c2ccc(cc2)C#CC3CC3)(C(=O)NO)[S](C)(= O)=O; C[C](C[CH]1CN(C(=O)O1)c2ccc(cc2)C# CC3CC3)(C(=O)NO)[S](C)(=O)=O |
(2R)-3-{(5S)-3-[4-(cyclopropylethynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)propanamide |
| 29505 |  JBB ZINC000000124714 |
3 | C12 H10 O2 S2 | InChI=1S/C12H10O2S2/c13-1 2(14)10-4-1-3-9(7-10)8-16 -11-5-2-6-15-11/h1-7H,8H2 ,(H,13,14); WSMPZJFCOIZVQR-UHFFFAOYSA-N |
OC(=O)c1cccc(CSc2sccc2)c1; c1cc(cc(c1)C( =O)O)CSc2cccs2 |
3-(thiophen-2-ylsulfanylmethyl)benzoic acid |
| 29506 |  JBC CHEMBL425 DB01250 ZINC000003812865 |
2 | C14 H10 N2 O6 | InChI=1S/C14H10N2O6/c17-1 1-3-1-7(5-9(11)13(19)20)1 5-16-8-2-4-12(18)10(6-8)1 4(21)22/h1-6,17-18H,(H,19 ,20)(H,21,22)/b16-15+; QQBDLJCYGRGAKP-FOCLMDBBSA-N |
OC(=O)c1cc(ccc1O)N=Nc2ccc(O)c(c2)C(O)=O; c1cc(c(cc1/N=N/c2ccc(c(c2)C(=O)O)O)C(=O )O)O; c1cc(c(cc1N=Nc2ccc(c(c2)C(=O)O)O)C (=O)O)O |
5-[(E)-(3-carboxy-4-oxidanyl-phenyl)diazenyl]-2-oxidanyl-benzoic acid |
| 29507 |  JBD CHEMBL5559384 |
2 | C14 H14 Cl2 N6 O2 S | InChI=1S/C14H14Cl2N6O2S/c 1-17-12-11-13(20-14(16)19 -12)22(7-18-11)6-8-5-9(15 )3-4-10(8)21-25(2,23)24/h 3-5,7,21H,6H2,1-2H3,(H,17 ,19,20); VFTMKZXKNIRBJR-UHFFFAOYSA-N |
CNc1c2c(nc(n1)Cl)n(cn2)Cc3cc(ccc3NS(=O)( =O)C)Cl; CNc1nc(Cl)nc2n(Cc3cc(Cl)ccc3N[S ](C)(=O)=O)cnc12 |
~{N}-[4-chloranyl-2-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide |
| 29508 |  JBE ZINC000019596908 |
1 | C5 H5 N3 O2 | InChI=1S/C5H5N3O2/c6-5-4( 8(9)10)2-1-3-7-5/h1-3H,(H 2,6,7); BPYHGTCRXDWOIQ-UHFFFAOYSA-N |
Nc1ncccc1[N+]([O-])=O; c1cc(c(nc1)N)[N+] (=O)[O-] |
3-nitropyridin-2-amine |
| 29509 |  JBF CHEMBL256997 DB05016 ZINC000013831791 |
6 | C15 H9 F N2 O3 | InChI=1S/C15H9FN2O3/c16-1 2-7-2-1-6-11(12)14-17-13( 18-21-14)9-4-3-5-10(8-9)1 5(19)20/h1-8H,(H,19,20); OOUGLTULBSNHNF-UHFFFAOYSA-N |
c1ccc(c(c1)c2nc(no2)c3cccc(c3)C(=O)O)F; OC(=O)c1cccc(c1)c2noc(n2)c3ccccc3F |
3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid |
| 29510 |  JBG |
2 | C23 H27 Cl2 N3 O5 | InChI=1S/C23H27Cl2N3O5/c1 -27-7-9-28(10-8-27)11-12- 33-21-17(24)14-16(20(29)1 9(21)25)22(30)26-18(23(31 )32)13-15-5-3-2-4-6-15/h2 -6,14,18,29H,7-13H2,1H3,( H,26,30)(H,31,32)/t18-/m0 /s1; XEBIFCYTYHBFTB-SFHVURJKSA-N |
CN1CCN(CCOc2c(Cl)cc(C(=O)N[C@@H](Cc3cccc c3)C(O)=O)c(O)c2Cl)CC1; C1CN(CCN1C)CCOc3 c(cc(C(=O)NC(Cc2ccccc2)C(O)=O)c(O)c3Cl)C l; CN1CCN(CC1)CCOc2c(cc(c(c2Cl)O)C(=O)NC (Cc3ccccc3)C(=O)O)Cl; CN1CCN(CC1)CCOc2c( cc(c(c2Cl)O)C(=O)N[C@@H](Cc3ccccc3)C(=O) O)Cl; CN1CCN(CCOc2c(Cl)cc(C(=O)N[CH](Cc3 ccccc3)C(O)=O)c(O)c2Cl)CC1 |
N-{3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzene-1-carbonyl}-L-phenylalanine |
| 29511 |  JBH |
2 | C8 H8 N2 O | InChI=1S/C8H8N2O/c11-8-6- 3-1-2-4-7(6)9-5-10-8/h1-5 ,8,11H,(H,9,10)/t8-/m1/s1; RFXUVQZRJWPTLS-MRVPVSSYSA-N |
O[C@H]1NC=Nc2ccccc12; O[CH]1NC=Nc2ccccc1 2; c1ccc2c(c1)C(NC=N2)O |
3,4-dihydroquinazolin-4-ol |
| 29512 |  JBI CHEMBL1946325 ZINC000035997549 |
1 | C23 H23 F N6 O | InChI=1S/C23H23FN6O/c1-31 -17-12-10-15(11-13-17)26- 22-25-14-20-21(29-22)30(1 6-6-2-3-7-16)23(28-20)27- 19-9-5-4-8-18(19)24/h4-5, 8-14,16H,2-3,6-7H2,1H3,(H ,27,28)(H,25,26,29); IMFVPVKPQOQCBY-UHFFFAOYSA-N |
COc1ccc(cc1)Nc2ncc3c(n2)n(c(n3)Nc4ccccc4 F)C5CCCC5; COc1ccc(Nc2ncc3nc(Nc4ccccc4F) n(C5CCCC5)c3n2)cc1; Fc1ccccc1Nc3nc2cnc(n c2n3C4CCCC4)Nc5ccc(OC)cc5 |
9-cyclopentyl-N~8~-(2-fluorophenyl)-N~2~-(4-methoxyphenyl)-9H-purine-2,8-diamine |
| 29513 |  JBJ CHEMBL5564265 |
17 | C29 H26 F N5 O3 S | InChI=1S/C29H26FN5O3S/c30 -21-5-8-25(36)24(16-21)26 (27(37)33-29-32-11-14-39- 29)35-17-20-2-1-19(15-23( 20)28(35)38)18-3-6-22(7-4 -18)34-12-9-31-10-13-34/h 1-8,11,14-16,26,31,36H,9- 10,12-13,17H2,(H,32,33,37 )/t26-/m1/s1; VHQVOTINPRYDAO-AREMUKBSSA-N |
Oc1ccc(F)cc1[CH](N2Cc3ccc(cc3C2=O)c4ccc( cc4)N5CCNCC5)C(=O)Nc6sccn6; C(C(N4C(c1c( ccc(c1)c3ccc(N2CCNCC2)cc3)C4)=O)c5c(ccc( c5)F)O)(Nc6nccs6)=O; c1cc(ccc1c2ccc3c(c2 )C(=O)N(C3)C(c4cc(ccc4O)F)C(=O)Nc5nccs5) N6CCNCC6; c1cc(ccc1c2ccc3c(c2)C(=O)N(C3) [C@H](c4cc(ccc4O)F)C(=O)Nc5nccs5)N6CCNCC 6; Oc1ccc(F)cc1[C@@H](N2Cc3ccc(cc3C2=O)c 4ccc(cc4)N5CCNCC5)C(=O)Nc6sccn6 |
(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{1-oxo-6-[4-(piperazin-1-yl)phenyl]-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide |
| 29514 |  JBK ZINC000004272219 |
2 | C6 H6 N2 O3 | InChI=1S/C6H6N2O3/c7-6-4( 8(10)11)2-1-3-5(6)9/h1-3, 9H,7H2; KUCWUAFNGCMZDB-UHFFFAOYSA-N |
Nc1c(O)cccc1[N+]([O-])=O; c1cc(c(c(c1)O) N)[N+](=O)[O-] |
2-azanyl-3-nitro-phenol |
| 29515 |  JBL CHEMBL550348 DB01609 ZINC000001481815 |
1 | C21 H15 N3 O4 | InChI=1S/C21H15N3O4/c25-1 7-7-3-1-5-15(17)19-22-20( 16-6-2-4-8-18(16)26)24(23 -19)14-11-9-13(10-12-14)2 1(27)28/h1-12,25-26H,(H,2 7,28); BOFQWVMAQOTZIW-UHFFFAOYSA-N |
c1ccc(c(c1)c2nc(n(n2)c3ccc(cc3)C(=O)O)c4 ccccc4O)O; OC(=O)c1ccc(cc1)n2nc(nc2c3ccc cc3O)c4ccccc4O |
4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid |
| 29516 |  JBN ZINC000002565041 |
2 | C4 H4 N2 O2 | InChI=1S/C4H4N2O2/c5-4(7) 3-1-2-6-8-3/h1-2H,(H2,5,7 ); DSIBSRXKQRYPJP-UHFFFAOYSA-N |
c1cnoc1C(=O)N; NC(=O)c1oncc1 | 1,2-oxazole-5-carboxamide |
| 29517 |  JBO CHEMBL1617398 DB11518 ZINC000000001467 |
2 | C14 H11 F3 N2 O2 | InChI=1S/C14H11F3N2O2/c1- 8-10(14(15,16)17)5-2-6-11 (8)19-12-9(13(20)21)4-3-7 -18-12/h2-7H,1H3,(H,18,19 )(H,20,21); NOOCSNJCXJYGPE-UHFFFAOYSA-N |
Cc1c(cccc1Nc2c(cccn2)C(=O)O)C(F)(F)F; Cc 1c(Nc2ncccc2C(O)=O)cccc1C(F)(F)F |
2-[[2-methyl-3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylic acid |
| 29518 |  JBQ |
3 | C8 H7 F N2 O | InChI=1S/C8H7FN2O/c9-5-2- 1-3-6-7(5)8(12)11-4-10-6/ h1-4,8,12H,(H,10,11)/t8-/ m0/s1; VBPXEKJPOHSJCA-QMMMGPOBSA-N |
c1cc2c(c(c1)F)C(NC=N2)O; O[CH]1NC=Nc2ccc c(F)c12; O[C@@H]1NC=Nc2cccc(F)c12 |
5-fluoranyl-3,4-dihydroquinazolin-4-ol |
| 29519 |  JBR CHEMBL177880 ZINC000000538152 |
14 | C23 H16 O6 | InChI=1S/C23H16O6/c24-20- 16(14-7-3-1-5-12(14)9-18( 20)22(26)27)11-17-15-8-4- 2-6-13(15)10-19(21(17)25) 23(28)29/h1-10,24-25H,11H 2,(H,26,27)(H,28,29); WLJNZVDCPSBLRP-UHFFFAOYSA-N |
OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C (O)=O)c1O; c1ccc2c(c1)cc(c(c2Cc3c4ccccc4 cc(c3O)C(=O)O)O)C(=O)O |
4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid |
| 29520 |  JBS CHEMBL4749664 |
1 | C30 H32 N6 O3 | InChI=1S/C30H32N6O3/c1-19 -27(20(2)39-34-19)22-10-1 1-25-24(14-22)29(36-12-13 -38-17-26(36)21-8-6-5-7-9 -21)33-28(32-25)23-15-31- 35(16-23)18-30(3,4)37/h5- 11,14-16,26,37H,12-13,17- 18H2,1-4H3/t26-/m1/s1; SUFVOUWYHJXPBW-AREMUKBSSA-N |
Cc1c(c(on1)C)c2ccc3c(c2)c(nc(n3)c4cnn(c4 )CC(C)(C)O)N5CCOCC5c6ccccc6; Cc1c(c(on1) C)c2ccc3c(c2)c(nc(n3)c4cnn(c4)CC(C)(C)O) N5CCOC[C@@H]5c6ccccc6; Cc1onc(C)c1c2ccc3 nc(nc(N4CCOC[C@@H]4c5ccccc5)c3c2)c6cnn(C C(C)(C)O)c6; Cc1onc(C)c1c2ccc3nc(nc(N4CC OC[CH]4c5ccccc5)c3c2)c6cnn(CC(C)(C)O)c6; O5CCN(c3c1cc(ccc1nc(c2cnn(CC(C)(O)C)c2) n3)c4c(C)onc4C)C(C5)c6ccccc6 |
1-(4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl}-1H-pyrazol-1-yl)-2-methylpropan-2-ol |
| 29521 |  JBT |
1 | C39 H64 N13 O30 P5 S | InChI=1S/C39H64N13O30P5S/ c1-15-20(24(55)26(57)37(7 6-15)80-87(71,72)82-85(67 ,68)73-9-17-23(54)25(56)3 5(77-17)52-14-47-22-32(52 )49-38(41)50-33(22)60)48- 16(2)88-8-7-42-19(53)5-6- 43-34(61)29(59)39(3,4)11- 75-86(69,70)81-84(65,66)7 4-10-18-28(79-83(62,63)64 )27(58)36(78-18)51-13-46- 21-30(40)44-12-45-31(21)5 1/h12-18,20,23-29,35-37,4 8,54-59H,5-11H2,1-4H3,(H, 42,53)(H,43,61)(H,65,66)( H,67,68)(H,69,70)(H,71,72 )(H2,40,44,45)(H2,62,63,6 4)(H3,41,49,50,60)/t15-,1 6+,17-,18-,20-,23-,24+,25 -,26+,27-,28-,29+,35-,36- ,37-/m1/s1; JPJUGYYIHUXJRE-NLBQBQJKSA-N |
C[CH](N[CH]1[CH](C)O[CH](O[P](O)(=O)O[P] (O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4 C(=O)NC(=Nc34)N)[CH](O)[CH]1O)SCCNC(=O)C CNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O) (=O)OC[CH]5O[CH]([CH](O)[CH]5O[P](O)(O)= O)n6cnc7c(N)ncnc67; CC1C(C(C(C(O1)OP(=O) (O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4 =O)N)O)O)O)O)NC(C)SCCNC(=O)CCNC(=O)C(C(C )(C)COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cn c7c6ncnc7N)O)OP(=O)(O)O)O; O=P(O)(O)OC1C (O)C(OC1COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O) C(=O)NCCC(=O)NCCSC(NC5C(OC(OP(=O)(OP(=O) (OCC4OC(n2c3N=C(N)NC(=O)c3nc2)C(O)C4O)O) O)C(O)C5O)C)C)n6c7ncnc(N)c7nc6; C[C@@H]1 [C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)(O)OP (=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3 cnc4c3N=C(NC4=O)N)O)O)O)O)N[C@H](C)SCCNC (=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(= O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cn c7c6ncnc7N)O)OP(=O)(O)O)O; C[C@@H](N[C@@ H]1[C@@H](C)O[C@H](O[P](O)(=O)O[P](O)(=O )OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C (=O)NC(=Nc34)N)[C@@H](O)[C@H]1O)SCCNC(=O )CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P] (O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O[P ](O)(O)=O)n6cnc7c(N)ncnc67 |
GDP-N-acetylperosamine-coenzyme A |
| 29522 |  JBU ZINC000001532569 |
8 | C6 H10 O6 | InChI=1S/C6H10O6/c7-2-5(1 0)3(8)1-4(9)6(11)12/h3,5, 7-8,10H,1-2H2,(H,11,12)/t 3-,5-/m1/s1; WPAMZTWLKIDIOP-NQXXGFSBSA-N |
C([C@H]([C@@H](CO)O)O)C(=O)C(=O)O; OC[CH ](O)[CH](O)CC(=O)C(O)=O; OC[C@@H](O)[C@H ](O)CC(=O)C(O)=O; C(C(C(CO)O)O)C(=O)C(=O )O |
(4R,5R)-4,5,6-tris(oxidanyl)-2-oxidanylidene-hexanoic acid |
| 29523 |  JBV |
4 | C17 H22 F2 N8 | InChI=1S/C17H22F2N8/c1-10 -8-20-11(2)16-21-13(23-27 (10)16)4-5-14-22-17(24-25 (14)3)26-7-6-12(9-26)15(1 8)19/h8,12,15H,4-7,9H2,1- 3H3; CWMLTXRCWAKBSJ-UHFFFAOYSA-N |
Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CC[CH]( C4)C(F)F; Cn1nc(nc1CCc1nc2c(C)ncc(C)n2n1 )N1CC(CC1)C(F)F; Cn1nc(nc1CCc2nn3c(C)cnc (C)c3n2)N4CC[C@@H](C4)C(F)F; Cc1cnc(c2n1 nc(n2)CCc3nc(nn3C)N4CCC(C4)C(F)F)C; Cc1c nc(c2n1nc(n2)CCc3nc(nn3C)N4CC[C@@H](C4)C (F)F)C |
(4S)-2-(2-{3-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-1-methyl-1H-1,2,4-triazol-5-yl}ethyl)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine |
| 29524 |  JBW CHEMBL2012958 ZINC000068247513 |
2 | C17 H14 N4 O S | InChI=1S/C17H14N4OS/c1-10 -19-16-11(9-18)3-2-4-13(1 6)21(10)15-8-7-14(23-15)1 7(22)20-12-5-6-12/h2-4,7- 8,12H,5-6H2,1H3,(H,20,22); XRXYHTFKWSMTFI-UHFFFAOYSA-N |
N#Cc4c3nc(n(c1sc(cc1)C(=O)NC2CC2)c3ccc4) C; Cc1nc2c(cccc2n1c3sc(cc3)C(=O)NC4CC4)C #N; Cc1nc2c(cccc2n1c3ccc(s3)C(=O)NC4CC4) C#N |
5-(4-cyano-2-methyl-1H-benzimidazol-1-yl)-N-cyclopropylthiophene-2-carboxamide |
| 29525 |  JBY |
0 | C14 H15 N3 O4 | InChI=1S/C14H15N3O4/c1-8( 14(20)21)17-12(7-15)16-11 (13(17)19)6-9-2-4-10(18)5 -3-9/h2-6,8,18H,7,15H2,1H 3,(H,20,21)/b11-6-/t8-/m0 /s1; KZUMQCZIDYKIEK-OITNDJBGSA-N |
C[C@@H](C(=O)O)N1C(=N/C(=C\c2ccc(cc2)O)/ C1=O)CN; C[CH](N1C(=NC(=Cc2ccc(O)cc2)C1= O)CN)C(O)=O; C[C@H](N1C(=NC(=C\c2ccc(O)c c2)/C1=O)CN)C(O)=O; C1(=NC(\C(=O)N1C(C(= O)O)C)=C/c2ccc(O)cc2)CN; CC(C(=O)O)N1C(= NC(=Cc2ccc(cc2)O)C1=O)CN |
(2S)-2-{(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}propanoic acid; Gly-Ala-Try Chromophore |
| 29526 |  JBZ ZINC000000340142 |
2 | C9 H7 N O3 S | InChI=1S/C9H7NO3S/c1-13-5 -2-3-6-7(4-5)14-8(10-6)9( 11)12/h2-4H,1H3,(H,11,12); JDKMYJZEGZZJOH-UHFFFAOYSA-N |
COc1ccc2nc(sc2c1)C(O)=O; COc1ccc2c(c1)sc (n2)C(=O)O |
6-methoxy-1,3-benzothiazole-2-carboxylic acid |
| 29527 |  JC1 CHEMBL454124 ZINC000039714764 |
1 | C28 H46 O3 | InChI=1S/C28H46O3/c1-5-6- 8-21(14-16-29)19(2)25-12- 13-26-22(9-7-15-28(25,26) 4)10-11-23-17-24(30)18-27 (31)20(23)3/h10-11,19,21, 24-27,29-31H,3,5-9,12-18H 2,1-2,4H3/b22-10+,23-11-/ t19-,21-,24+,25+,26-,27-, 28+/m0/s1; MBUIFNPNESWHQQ-LZGZZAKVSA-N |
OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C(C)C(CCCC) CCO)CCC12)CC(O)C3; CCCC[C@@H](CCO)[C@H]( C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\ C[C@H](C[C@@H](C3=C)O)O)C; CCCC[C@@H](CC O)[C@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C \C=C3\C[C@@H](O)C[C@H](O)C3=C; CCCC[CH]( CCO)[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C 3C[CH](O)C[CH](O)C3=C; CCCCC(CCO)C(C)C1C CC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C |
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,3S)-3-(2-hydroxyethyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
| 29528 |  JC2 CHEMBL4062580 |
1 | C19 H31 N4 O7 P | InChI=1S/C19H31N4O7P/c1-1 3(2)10-16(17(24)22-15(8-9 -20)18(25)26)23-31(28,29) 12-21-19(27)30-11-14-6-4- 3-5-7-14/h3-7,13,15-16H,8 -12,20H2,1-2H3,(H,21,27)( H,22,24)(H,25,26)(H2,23,2 8,29)/t15-,16-/m0/s1; MUFQKMHBCUDSGW-HOTGVXAUSA-N |
CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1 )C(=O)N[C@@H](CCN)C(O)=O; CC(C)CC(C(=O)N C(CCN)C(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O; CC(C)C[C@@H](C(=O)N[C@@H](CCN)C(=O)O)NP (=O)(CNC(=O)OCc1ccccc1)O; CC(C)C[CH](N[P ](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[CH](CCN )C(O)=O |
(2~{S})-4-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]butanoic acid |
| 29529 |  JC3 CHEMBL4846718 |
6 | C20 H26 N4 O | InChI=1S/C20H26N4O/c1-23- 12-15(14-7-4-3-5-8-14)11- 16(13-23)21-20-22-18-10-6 -9-17(18)19(25)24(20)2/h3 -5,7-8,15-16H,6,9-13H2,1- 2H3,(H,21,22)/t15-,16+/m0 /s1; PUACXQJMNIDQMB-JKSUJKDBSA-N |
CN1C[CH](C[CH](C1)c2ccccc2)NC3=NC4=C(CCC 4)C(=O)N3C; CN1C[C@H](C[C@H](C1)NC2=NC3= C(CCC3)C(=O)N2C)c4ccccc4; CN1CC(CC(C1)NC 2=NC3=C(CCC3)C(=O)N2C)c4ccccc4; CN1C[C@@ H](C[C@@H](C1)c2ccccc2)NC3=NC4=C(CCC4)C( =O)N3C |
3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one |
| 29530 |  JC4 CHEMBL4546828 |
2 | C19 H19 N O10 | InChI=1S/C19H19NO10/c21-8 -14-15(22)16(23)17(24)19( 30-14)29-13-4-2-1-3-12(13 )9-5-10(18(25)26)7-11(6-9 )20(27)28/h1-7,14-17,19,2 1-24H,8H2,(H,25,26)/t14-, 15+,16+,17-,19-/m1/s1; GCARVRRYRBFOAI-DIKXUDHVSA-N |
c1ccc(c(c1)c2cc(cc(c2)[N+](=O)[O-])C(=O) O)OC3C(C(C(C(O3)CO)O)O)O; c3cc(c1cc([N+] (=O)[O-])cc(C(O)=O)c1)c(OC2OC(CO)C(C(C2O )O)O)cc3; OC[C@H]1O[C@@H](Oc2ccccc2c3cc( cc(c3)[N+]([O-])=O)C(O)=O)[C@H](O)[C@@H] (O)[C@H]1O; OC[CH]1O[CH](Oc2ccccc2c3cc(c c(c3)[N+]([O-])=O)C(O)=O)[CH](O)[CH](O)[ CH]1O; c1ccc(c(c1)c2cc(cc(c2)[N+](=O)[O- ])C(=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H] (O3)CO)O)O)O |
2'-(beta-D-galactopyranosyloxy)-5-nitro[1,1'-biphenyl]-3-carboxylic acid |
| 29531 |  JC5 CHEMBL4552020 |
1 | C20 H27 N3 O2 | InChI=1S/C20H27N3O2/c1-24 -20-18(12-22)9-15(11-21)1 0-19(20)25-8-4-7-23-13-16 -5-2-3-6-17(16)14-23/h2-3 ,5-6,9-10H,4,7-8,11-14,21 -22H2,1H3; XQQZNYFJATXWON-UHFFFAOYSA-N |
COc1c(CN)cc(CN)cc1OCCCN2Cc3ccccc3C2; COc 1c(cc(cc1OCCCN2Cc3ccccc3C2)CN)CN |
[3-(aminomethyl)-5-[3-(1,3-dihydroisoindol-2-yl)propoxy]-4-methoxy-phenyl]methanamine |
| 29532 |  JC6 DB12434 |
1 | C32 H50 O13 | InChI=1S/C32H50O13/c1-15- 11-31-9-5-18-29(2,7-4-8-3 0(18,3)28(40)41)19(31)6-1 0-32(15,14-31)45-27-25(23 (38)21(36)17(13-34)43-27) 44-26-24(39)22(37)20(35)1 6(12-33)42-26/h16-27,33-3 9H,1,4-14H2,2-3H3,(H,40,4 1)/t16-,17-,18+,19+,20-,2 1-,22+,23+,24-,25-,26+,27 +,29-,30-,31-,32+/m1/s1; OMHUCGDTACNQEX-OSHKXICASA-N |
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[ C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@ H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([ C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O; CC12C CCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C( O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O )O; C[C]12CCC[C](C)([CH]1CC[C]34CC(=C)[C ](CC[CH]23)(C4)O[CH]5O[CH](CO)[CH](O)[CH ](O)[CH]5O[CH]6O[CH](CO)[CH](O)[CH](O)[C H]6O)C(O)=O; C[C@@]12CCC[C@](C)([C@H]1CC [C@]34CC(=C)[C@](CC[C@@H]23)(C4)O[C@@H]5 O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H] 6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(O) =O |
Steviolbioside |
| 29533 |  JC7 CHEMBL4546725 |
1 | C22 H25 F3 N2 O8 S | InChI=1S/C22H25F3N2O8S/c1 -11(29)26-18-20(31)19(30) 16(10-28)35-21(18)34-15-8 -4-7-14(22(23,24)25)17(15 )12-5-3-6-13(9-12)27-36(2 ,32)33/h3-9,16,18-21,27-2 8,30-31H,10H2,1-2H3,(H,26 ,29)/t16-,18-,19+,20-,21- /m1/s1; RPOJFLNPFLSKOB-QNDFHXLGSA-N |
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O c2cccc(c2c3cccc(c3)NS(=O)(=O)C)C(F)(F)F) CO)O)O; CC(=O)NC1C(C(C(OC1Oc2cccc(c2c3cc cc(c3)NS(=O)(=O)C)C(F)(F)F)CO)O)O; c3ccc (OC1C(NC(C)=O)C(O)C(C(CO)O1)O)c(c2cc(NS( =O)(=O)C)ccc2)c3C(F)(F)F; CC(=O)N[C@@H]1 [C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc2cc cc(c2c3cccc(N[S](C)(=O)=O)c3)C(F)(F)F; C C(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O c2cccc(c2c3cccc(N[S](C)(=O)=O)c3)C(F)(F) F |
N-[2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-6'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]methanesulfonamide |
| 29534 |  JC8 |
20 | C17 H17 F N4 O | InChI=1S/C17H17FN4O/c18-1 6-13(14-3-1-9(7-20-14)17( 19)23)5-10(8-21-16)12-6-1 1-2-4-15(12)22-11/h1,3,5, 7-8,11-12,15,22H,2,4,6H2, (H2,19,23)/t11-,12+,15+/m 0/s1; OTLVFRDBKUDQLP-YWPYICTPSA-N |
c1cc(ncc1C(=O)N)c2cc(cnc2F)C3CC4CCC3N4; NC(=O)c1ccc(nc1)c2cc(cnc2F)[C@H]3C[C@@H] 4CC[C@H]3N4; NC(=O)c1ccc(nc1)c2cc(cnc2F) [CH]3C[CH]4CC[CH]3N4; c1cc(ncc1C(=O)N)c2 cc(cnc2F)[C@H]3C[C@@H]4CC[C@H]3N4 |
6-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-3-carboxamide |
| 29535 |  JC9 CHEMBL395091 DB11823 ZINC000035999642 |
6 | C13 H16 Cl N O | InChI=1S/C13H16ClNO/c1-15 -13(9-5-4-8-12(13)16)10-6 -2-3-7-11(10)14/h2-3,6-7, 15H,4-5,8-9H2,1H3/t13-/m0 /s1; YQEZLKZALYSWHR-ZDUSSCGKSA-N |
CNC1(CCCCC1=O)c2ccccc2Cl; CN[C]1(CCCCC1= O)c2ccccc2Cl; CN[C@@]1(CCCCC1=O)c2ccccc2 Cl |
(2~{S})-2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one; Esketamine |
| 29536 |  JCA |
2 | C27 H30 N8 O S | InChI=1S/C27H30N8OS/c1-18 -3-8-21(15-22(18)31-27-32 -23(17-37-27)25-29-10-9-2 4(28)33-25)30-26(36)20-6- 4-19(5-7-20)16-35-13-11-3 4(2)12-14-35/h3-10,15,17H ,11-14,16H2,1-2H3,(H,30,3 6)(H,31,32)(H2,28,29,33); SDIGAJDSJRTLLI-UHFFFAOYSA-N |
Cc1ccc(cc1Nc2nc(cs2)c3nccc(n3)N)NC(=O)c4 ccc(cc4)CN5CCN(CC5)C; CN1CCN(CC1)Cc2ccc( cc2)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5nccc(N)n 5)c3 |
N-[3-[[4-(4-azanylpyrimidin-2-yl)-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide |
| 29537 |  JCB CHEMBL1084600 ZINC000002573385 |
0 | C15 H13 N O2 S | InChI=1S/C15H13NO2S/c1-12 -6-8-14(9-7-12)19(17,18)1 6-11-10-13-4-2-3-5-15(13) 16/h2-11H,1H3; JNRRPYFLDADLJW-UHFFFAOYSA-N |
Cc1ccc(cc1)[S](=O)(=O)n2ccc3ccccc23; O=S (=O)(c1ccc(cc1)C)n3c2ccccc2cc3; Cc1ccc(c c1)S(=O)(=O)n2ccc3c2cccc3 |
N-(P-TOLUENESULFONYL)-INDOLE |
| 29538 |  JCD CHEMBL4461841 |
2 | C21 H22 N2 O10 | InChI=1S/C21H22N2O10/c1-1 0(25)22-17-19(27)18(26)16 (9-24)33-21(17)32-15-5-3- 2-4-14(15)11-6-12(20(28)2 9)8-13(7-11)23(30)31/h2-8 ,16-19,21,24,26-27H,9H2,1 H3,(H,22,25)(H,28,29)/t16 -,17-,18+,19-,21-/m1/s1; MUERTXQUUVQXJH-GQUPQBGVSA-N |
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O c2ccccc2c3cc(cc(c3)[N+](=O)[O-])C(=O)O)C O)O)O; CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO )O[CH]1Oc2ccccc2c3cc(cc(c3)[N+]([O-])=O) C(O)=O; [N+](=O)(c1cc(cc(c1)c3c(OC2C(NC( C)=O)C(O)C(C(CO)O2)O)cccc3)C(O)=O)[O-]; CC(=O)NC1C(C(C(OC1Oc2ccccc2c3cc(cc(c3)[N +](=O)[O-])C(=O)O)CO)O)O; CC(=O)N[C@@H]1 [C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc2cc ccc2c3cc(cc(c3)[N+]([O-])=O)C(O)=O |
2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-5-nitro[1,1'-biphenyl]-3-carboxylic acid |
| 29539 |  JCE CHEMBL4572807 |
2 | C17 H15 N5 | InChI=1S/C17H15N5/c18-17- 10-15(20-21-17)13-5-4-12- 6-8-22(16(12)9-13)11-14-3 -1-2-7-19-14/h1-10H,11H2, (H3,18,20,21); QCOOOKJAGFXTOZ-UHFFFAOYSA-N |
c1ccnc(c1)Cn2ccc3c2cc(cc3)c4cc(n[nH]4)N; Nc1cc([nH]n1)c2ccc3ccn(Cc4ccccn4)c3c2 |
5-[1-(pyridin-2-ylmethyl)indol-6-yl]-1~{H}-pyrazol-3-amine |
| 29540 |  JCF CHEMBL3916938 ZINC000263620327 |
1 | C11 H10 N2 O2 | InChI=1S/C11H10N2O2/c1-6- 2-3-7-4-8(11(12)15)5-9(14 )10(7)13-6/h2-5,14H,1H3,( H2,12,15); CTRBRVRHXAPYCD-UHFFFAOYSA-N |
Cc1ccc2cc(cc(O)c2n1)C(N)=O; Cc1ccc2cc(cc (c2n1)O)C(=O)N; O=C(c1cc(O)c2nc(ccc2c1)C )N |
8-hydroxy-2-methylquinoline-6-carboxamide |
| 29541 |  JCG |
1 | C24 H25 F N2 O6 S | InChI=1S/C24H25FN2O6S/c1- 24(23(29)26-30,34(2,31)32 )11-13-27-12-10-18(14-22( 27)28)20-9-8-19(15-21(20) 25)33-16-17-6-4-3-5-7-17/ h3-10,12,14-15,30H,11,13, 16H2,1-2H3,(H,26,29)/t24- /m1/s1; RPIBMYVEZQVKQW-XMMPIXPASA-N |
C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2F)OCc3cc ccc3)(C(=O)NO)S(=O)(=O)C; C[C](CCN1C=CC( =CC1=O)c2ccc(OCc3ccccc3)cc2F)(C(=O)NO)[S ](C)(=O)=O; C[C@@](CCN1C=CC(=CC1=O)c2ccc (OCc3ccccc3)cc2F)(C(=O)NO)[S](C)(=O)=O; CC(CCN1C=CC(=CC1=O)c2ccc(cc2F)OCc3ccccc3 )(C(=O)NO)S(=O)(=O)C; C3(C=C(c2c(F)cc(OC c1ccccc1)cc2)C=CN3CCC(C)(S(C)(=O)=O)C(=O )NO)=O |
(2R)-4-{4-[4-(benzyloxy)-2-fluorophenyl]-2-oxopyridin-1(2H)-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide |
| 29542 |  JCH CHEMBL4474548 |
2 | C19 H18 N4 O | InChI=1S/C19H18N4O/c1-24- 16-6-2-13(3-7-16)12-23-9- 8-14-4-5-15(10-18(14)23)1 7-11-19(20)22-21-17/h2-11 H,12H2,1H3,(H3,20,21,22); OQIZQMWQHPDPIM-UHFFFAOYSA-N |
COc1ccc(cc1)Cn2ccc3c2cc(cc3)c4cc([nH]n4) N; COc1ccc(Cn2ccc3ccc(cc23)c4cc(N)[nH]n4 )cc1 |
3-[1-[(4-methoxyphenyl)methyl]indol-6-yl]-1~{H}-pyrazol-5-amine |
| 29543 |  JCI |
1 | C19 H18 N6 O4 S | InChI=1S/C19H18N6O4S/c1-3 -24(2)9-16-21-15(10-30-16 )19(26)8-13(20-11-19)18-2 2-17(23-29-18)12-6-4-5-7- 14(12)25(27)28/h1,4-7,10, 13,20,26H,8-9,11H2,2H3/t1 3-,19-/m1/s1; MEVOALTZQOOEHC-BFUOFWGJSA-N |
CN(Cc1nc(cs1)C2(CC(NC2)c3nc(no3)c4ccccc4 N(=O)=O)O)C#C; CN(Cc1scc(n1)[C@]2(O)CN[C @H](C2)c3onc(n3)c4ccccc4[N](=O)=O)C#C; C N(Cc1nc(cs1)[C@]2(C[C@@H](NC2)c3nc(no3)c 4ccccc4N(=O)=O)O)C#C; CN(Cc1scc(n1)[C]2( O)CN[CH](C2)c3onc(n3)c4ccccc4[N](=O)=O)C #C |
(3~{R},5~{R})-3-[2-[[ethynyl(methyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol |
| 29544 |  JCJ |
4 | C18 H12 Br N5 O | InChI=1S/C18H12BrN5O/c19- 13-2-1-3-15(12-13)24-16(6 -10-21-24)18-17(25)7-11-2 3(22-18)14-4-8-20-9-5-14/ h1-12H; YVZCBIBNWBUADR-UHFFFAOYSA-N |
c1cc(cc(c1)Br)n2c(ccn2)C3=NN(C=CC3=O)c4c cncc4; Brc1cccc(c1)n2nccc2C3=NN(C=CC3=O) c4ccncc4; O=C1C=CN(N=C1c1ccnn1c1cc(Br)cc c1)c1ccncc1 |
3-[1-(3-bromophenyl)-1H-pyrazol-5-yl]-1-(pyridin-4-yl)pyridazin-4(1H)-one |
| 29545 |  JCK CHEMBL4537643 |
2 | C24 H24 N6 | InChI=1S/C24H24N6/c25-14- 21-23(27-28-24(21)26)20-8 -7-19-9-12-30(22(19)13-20 )16-18-5-3-17(4-6-18)15-2 9-10-1-2-11-29/h3-9,12-13 H,1-2,10-11,15-16H2,(H3,2 6,27,28); IWWBYCSSMDZNIG-UHFFFAOYSA-N |
c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N) C#N)CN5CCCC5; Nc1[nH]nc(c2ccc3ccn(Cc4ccc (CN5CCCC5)cc4)c3c2)c1C#N |
5-azanyl-3-[1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile |
| 29546 |  JCL CHEMBL500082 DB08016 ZINC000040976115 |
5 | C8 H12 Cl N2 O6 P | InChI=1S/C8H12ClN2O6P/c9- 6-5(7(12)11-8(13)10-6)3-1 -2-4-17-18(14,15)16/h1-4H 2,(H2,14,15,16)(H2,10,11, 12,13); DAUATIBSDSXXHA-UHFFFAOYSA-N |
C(CCOP(=O)(O)O)CC1=C(NC(=O)NC1=O)Cl; ClC 1=C(C(=O)NC(=O)N1)CCCCOP(=O)(O)O; O[P](O )(=O)OCCCCC1=C(Cl)NC(=O)NC1=O |
4-(6-CHLORO-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL) BUTYL PHOSPHATE |
| 29547 |  JCM |
1 | C30 H37 N7 S | InChI=1S/C30H37N7S/c1-4-1 4-37(30-33-26(21-38-30)29 -32-13-11-28(31)34-29)27- 20-25(8-5-22(27)2)24-9-6- 23(7-10-24)12-15-36-18-16 -35(3)17-19-36/h5-11,13,2 0-21H,4,12,14-19H2,1-3H3, (H2,31,32,34); QNERPEQPKFYEGH-UHFFFAOYSA-N |
CCCN(c1cc(ccc1C)c2ccc(cc2)CCN3CCN(CC3)C) c4nc(cs4)c5nccc(n5)N; CCCN(c1scc(n1)c2nc cc(N)n2)c3cc(ccc3C)c4ccc(CCN5CCN(C)CC5)c c4 |
4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]-N-propyl-1,3-thiazol-2-amine |
| 29548 |  JCO ZINC000010063720 |
1 | C16 H22 N2 O3 S | InChI=1S/C16H22N2O3S/c1-2 -18-15-9-8-13(10-12(15)11 -16(18)19)17-22(20,21)14- 6-4-3-5-7-14/h8-10,14,17H ,2-7,11H2,1H3; OTQKWYLWWLILAL-UHFFFAOYSA-N |
CCN1C(=O)Cc2cc(N[S](=O)(=O)C3CCCCC3)ccc1 2; CCN1c2ccc(cc2CC1=O)NS(=O)(=O)C3CCCCC3 |
N-(1-ethyl-2-oxidanylidene-3H-indol-5-yl)cyclohexanesulfonamide; N-(1-ethyl-2-oxoindolin-5-yl)cyclohexanesulfonamide |
| 29549 |  JCP CHEMBL2180403 ZINC000095579303 |
4 | C20 H19 N7 O2 | InChI=1S/C20H19N7O2/c1-21 -19(28)14-6-7-22-10-17(14 )27-20(29)18-16(25-13-8-2 3-11-24-9-13)5-4-15(26-18 )12-2-3-12/h4-12,25H,2-3H 2,1H3,(H,21,28)(H,27,29); QJUBZPIVEQSLKB-UHFFFAOYSA-N |
CNC(=O)c1ccncc1NC(=O)c2c(ccc(n2)C3CC3)Nc 4cncnc4; CNC(=O)c1ccncc1NC(=O)c2nc(ccc2N c3cncnc3)C4CC4; O=C(Nc1cnccc1C(=O)NC)c1n c(ccc1Nc1cncnc1)C1CC1 |
6-cyclopropyl-N-[4-(methylcarbamoyl)pyridin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide |
| 29550 |  JCQ CHEMBL4583556 |
6 | C12 H12 N2 O3 | InChI=1S/C12H12N2O3/c1-16 -11-4-2-3-9(5-11)8-17-12( 15)10-6-13-14-7-10/h2-7H, 8H2,1H3,(H,13,14); FPKSPQNXHHFSNA-UHFFFAOYSA-N |
COc1cccc(c1)COC(=O)c2c[nH]nc2; COc1cccc( COC(=O)c2c[nH]nc2)c1 |
(3-methoxyphenyl)methyl 1~{H}-pyrazole-4-carboxylate |
| 29551 |  JCR CHEMBL5169479 |
3 | C22 H20 N6 O2 | InChI=1S/C22H20N6O2/c1-2- 27-20-19(21(29)26-22(27)3 0)28(13-14-8-4-3-5-9-14)1 8(25-20)12-17-23-15-10-6- 7-11-16(15)24-17/h3-11H,2 ,12-13H2,1H3,(H,23,24)(H, 26,29,30); KRRLVHYAVVYHJV-UHFFFAOYSA-N |
CCN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Cc4[nH]c5 ccccc5n4)nc12; CCN1c2c(n(c(n2)Cc3[nH]c4c cccc4n3)Cc5ccccc5)C(=O)NC1=O |
8-(1~{H}-benzimidazol-2-ylmethyl)-3-ethyl-7-(phenylmethyl)purine-2,6-dione |
| 29552 |  JCT |
1 | C29 H28 N5 O5 Ru S | InChI=1S/C24H29N5O4S.C5H5 .H2O.Ru/c30-21(8-4-3-7-20 -22-18(14-34-20)26-24(33) 27-22)29-11-9-28(10-12-29 )19-13-17(23(31)32)25-16- 6-2-1-5-15(16)19;1-2-4-5- 3-1;;/h1-2,5-6,13,18,20,2 2H,3-4,7-12,14H2,(H,31,32 )(H2,26,27,33);1-5H;1H2;/ q;;;+2/p-2/t18-,20-,22-;; ;/m0.../s1; CQAGRAKHOFYKGA-XRCFJZOASA-L |
c1ccc2c(c1)C(=CC3=[N]2[Ru]4567([C]8[C]4[ C]5[C]6[C]78)(OC3=O)[O])N9CCN(CC9)C(=O)C CCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2; O.[R u]OC(=O)c1cc(N2CCN(CC2)C(=O)CCCC[C@@H]3S C[C@@H]4NC(=O)N[C@H]34)c5ccccc5n1.C6CCCC 6; c1ccc2c(c1)C(=CC3=[N]2[Ru]4567([C]8[C ]4[C]5[C]6[C]78)(OC3=O)[O])N9CCN(CC9)C(= O)CCCCC1C2C(CS1)NC(=O)N2; O.[Ru]OC(=O)c1 cc(N2CCN(CC2)C(=O)CCCC[CH]3SC[CH]4NC(=O) N[CH]34)c5ccccc5n1.C6CCCC6 |
biotinylated ruthenium cyclopentadienide |
| 29553 |  JCU |
4 | C11 H13 N3 | InChI=1S/C11H13N3/c1-13-7 -9-4-2-3-8-5-6-14(10(8)9) 11(13)12/h2-4,12H,5-7H2,1 H3/b12-11-; QHQIGFVXRSNTKN-QXMHVHEDSA-N |
CN1Cc2cccc3CCN(C1=N)c23; [H]/N=C\1/N(Cc2 cccc3c2N1CC3)C; CN1Cc2cccc3c2N(C1=N)CC3 |
10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine |
| 29554 |  JCV |
71 | C98 H193 O19 P | InChI=1S/C98H193O19P/c1-7 0-29-17-33-74(5)41-25-49- 82(13)57-61-110-66-86(68- 114-98-96(107)90(101)89(1 00)88(65-99)116-98)112-63 -59-84(15)51-27-43-76(7)3 5-19-31-72(3)39-23-47-80( 11)55-56-81(12)48-24-40-7 3(4)32-20-36-77(8)44-28-5 2-85(16)60-64-113-87(69-1 15-118(108,109)117-97-94( 105)92(103)91(102)93(104) 95(97)106)67-111-62-58-83 (14)50-26-42-75(6)34-18-3 0-71(2)38-22-46-79(10)54- 53-78(9)45-21-37-70/h70-1 07H,17-69H2,1-16H3,(H,108 ,109)/t70-,71-,72-,73-,74 +,75+,76+,77+,78-,79-,80- ,81-,82+,83+,84+,85+,86-, 87-,88+,89+,90-,91-,92-,9 3+,94+,95+,96+,97-,98+/m0 /s1; JZJZIEMIUITWCY-BEAKYOBHSA-N |
C[C@@H]1CCC[C@H](C)CCC[C@H](C)CC[C@@H](C )CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO C[C@@H](CO[P](O)(=O)O[C@H]2[C@H](O)[C@@H ](O)[C@H](O)[C@@H](O)[C@H]2O)OCC[C@H](C) CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CC[C@@H ](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C) CCO[C@@H](COCC[C@H](C)CCC1)CO[C@@H]3O[C@ H](CO)[C@@H](O)[C@H](O)[C@H]3O; CC1CCCC( CCCC(CCOCC(OCCC(CCCC(CCCC(CCCC(CCC(CCCC( CCCC(CCCC(CCOC(COCCC(CCCC(CCCC(CCCC(CCC( CCC1)C)C)C)C)C)COP(=O)(O)OC2C(C(C(C(C2O) O)O)O)O)C)C)C)C)C)C)C)C)COC3C(C(C(C(O3)C O)O)O)O)C)C; C[C@H]1CCC[C@H](CCC[C@H](CC OC[C@H](OCC[C@@H](CCC[C@@H](CCC[C@@H](CC C[C@@H](CC[C@H](CCC[C@H](CCC[C@H](CCC[C@ H](CCO[C@@H](COCC[C@@H](CCC[C@@H](CCC[C@ @H](CCC[C@@H](CC[C@H](CCC1)C)C)C)C)C)COP (=O)(O)OC2[C@@H]([C@H](C([C@H]([C@H]2O)O )O)O)O)C)C)C)C)C)C)C)C)CO[C@H]3[C@@H]([C @H]([C@@H]([C@H](O3)CO)O)O)O)C)C; C[CH]1 CCC[CH](C)CCC[CH](C)CC[CH](C)CCC[CH](C)C CC[CH](C)CCC[CH](C)CCOC[CH](CO[P](O)(=O) O[CH]2[CH](O)[CH](O)[CH](O)[CH](O)[CH]2O )OCC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C )CC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C) CCO[CH](COCC[CH](C)CCC1)CO[CH]3O[CH](CO) [CH](O)[CH](O)[CH]3O |
[(2~{S},7~{R},11~{R},15~{S},19~{S},22~{S},26~{S},30~{R},34~{R},39~{S},43~{R},47~{R},51~{S},55~{S},58~{S},62~{S},66~{R},70~{R})-39-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methyl [(2~{R},3~{S},5~{R},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl] hydrogen phosphate |
| 29555 |  JCW |
20 | C17 H17 F N4 O | InChI=1S/C17H17FN4O/c18-1 6-13(15-6-9(17(19)23)3-4- 20-15)5-10(8-21-16)12-7-1 1-1-2-14(12)22-11/h3-6,8, 11-12,14,22H,1-2,7H2,(H2, 19,23)/t11-,12+,14+/m0/s1; FQBYLVVJPBRDCG-OUCADQQQSA-N |
NC(=O)c1ccnc(c1)c2cc(cnc2F)[C@H]3C[C@@H] 4CC[C@H]3N4; c1cnc(cc1C(=O)N)c2cc(cnc2F) C3CC4CCC3N4; c1cnc(cc1C(=O)N)c2cc(cnc2F) [C@H]3C[C@@H]4CC[C@H]3N4; NC(=O)c1ccnc(c 1)c2cc(cnc2F)[CH]3C[CH]4CC[CH]3N4 |
2-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-4-carboxamide |
| 29556 |  JCX ZINC000000406112 |
2 | C10 H13 N O2 | InChI=1S/C10H13NO2/c1-7(9 (11)10(12)13)8-5-3-2-4-6- 8/h2-7,9H,11H2,1H3,(H,12, 13)/t7-,9+/m1/s1; IRZQDMYEJPNDEN-APPZFPTMSA-N |
CC(c1ccccc1)C(C(=O)O)N; C[C@H](c1ccccc1) [C@@H](C(=O)O)N; C[C@@H]([C@H](N)C(O)=O) c1ccccc1; C[CH]([CH](N)C(O)=O)c1ccccc1 |
(2S,3R)-2-azanyl-3-phenyl-butanoic acid |
| 29557 |  JCY CHEMBL5591615 |
6 | C25 H30 F N5 O | InChI=1S/C25H30FN5O/c1-16 -20(17(2)30(5)27-16)11-12 -32-25-14-19(26)8-9-21(25 )18-7-10-24-22(13-18)23(1 5-29(3)4)28-31(24)6/h7-10 ,13-14H,11-12,15H2,1-6H3; YEOAAQMCKFJWKF-UHFFFAOYSA-N |
CN(C)Cc1nn(C)c2ccc(cc12)c3ccc(F)cc3OCCc4 c(C)nn(C)c4C; Cc1c(c(n(n1)C)C)CCOc2cc(cc c2c3ccc4c(c3)c(nn4C)CN(C)C)F; c1c4c(cc(c 1)c2c(cc(cc2)F)OCCc3c(n(C)nc3C)C)c(CN(C) C)nn4C |
1-(5-{4-fluoro-2-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]phenyl}-1-methyl-1H-indazol-3-yl)-N,N-dimethylmethanamine |
| 29558 |  JCZ CHEMBL4475938 |
2 | C11 H10 N4 | InChI=1S/C11H10N4/c12-11- 6-10(14-15-11)8-2-1-7-3-4 -13-9(7)5-8/h1-6,13H,(H3, 12,14,15); WGNBSWSUVHVDSW-UHFFFAOYSA-N |
c1cc(cc2c1cc[nH]2)c3cc([nH]n3)N; Nc1[nH] nc(c1)c2ccc3cc[nH]c3c2 |
3-(1~{H}-indol-6-yl)-1~{H}-pyrazol-5-amine |
| 29559 |  JD1 CHEMBL2088338 ZINC000084742447 |
1 | C15 H20 N2 O7 P2 | InChI=1S/C15H20N2O7P2/c1- 10(2)24-14-5-3-11(4-6-14) 12-7-13(9-16-8-12)17-15(2 5(18,19)20)26(21,22)23/h3 -10,15,17H,1-2H3,(H2,18,1 9,20)(H2,21,22,23); AEYMCQCOKHXTEC-UHFFFAOYSA-N |
O=P(O)(O)C(Nc1cc(cnc1)c2ccc(OC(C)C)cc2)P (=O)(O)O; CC(C)Oc1ccc(cc1)c2cc(cnc2)NC(P (=O)(O)O)P(=O)(O)O; CC(C)Oc1ccc(cc1)c2cn cc(NC([P](O)(O)=O)[P](O)(O)=O)c2 |
[({5-[4-(propan-2-yloxy)phenyl]pyridin-3-yl}amino)methanediyl]bis(phosphonic acid) |
| 29560 |  JD2 CHEMBL4454013 |
2 | C18 H14 N6 | InChI=1S/C18H14N6/c19-10- 15-17(22-23-18(15)20)13-5 -4-12-6-8-24(16(12)9-13)1 1-14-3-1-2-7-21-14/h1-9H, 11H2,(H3,20,22,23); OGAVRMBWGWENPE-UHFFFAOYSA-N |
Nc1[nH]nc(c2ccc3ccn(Cc4ccccn4)c3c2)c1C#N ; c1ccnc(c1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4 )N)C#N |
5-azanyl-3-[1-(pyridin-2-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile |
| 29561 |  JD3 ZINC000001601575 |
1 | C12 H14 N2 O2 | InChI=1S/C12H14N2O2/c1-7( 11(13)12(15)16)9-6-14-10- 5-3-2-4-8(9)10/h2-7,11,14 H,13H2,1H3,(H,15,16)/t7-, 11+/m1/s1; CZSQAYAIWDEOSA-HQJQHLMTSA-N |
CC(c1c[nH]c2c1cccc2)C(C(=O)O)N; C[C@H](c 1c[nH]c2c1cccc2)[C@@H](C(=O)O)N; C[C@@H] ([C@H](N)C(O)=O)c1c[nH]c2ccccc12; C[CH]( [CH](N)C(O)=O)c1c[nH]c2ccccc12 |
(2S,3R)-2-azanyl-3-(1H-indol-3-yl)butanoic acid |
| 29562 |  JD5 CHEMBL2088339 ZINC000084739116 |
4 | C15 H18 N2 O7 P2 | InChI=1S/C15H18N2O7P2/c18 -25(19,20)15(26(21,22)23) 17-12-7-11(8-16-9-12)10-1 -3-13(4-2-10)24-14-5-6-14 /h1-4,7-9,14-15,17H,5-6H2 ,(H2,18,19,20)(H2,21,22,2 3); QCLQOQRSHDMFKS-UHFFFAOYSA-N |
c1cc(ccc1c2cc(cnc2)NC(P(=O)(O)O)P(=O)(O) O)OC3CC3; O[P](O)(=O)C(Nc1cncc(c1)c2ccc( OC3CC3)cc2)[P](O)(O)=O; O=P(O)(O)C(Nc1cc (cnc1)c3ccc(OC2CC2)cc3)P(=O)(O)O |
[({5-[4-(cyclopropyloxy)phenyl]pyridin-3-yl}amino)methanediyl]bis(phosphonic acid) |
| 29563 |  JD6 CHEMBL4548867 ZINC000000169546 |
4 | C10 H11 N3 | InChI=1S/C10H11N3/c1-6-7( 2)13-10-5-8(11)3-4-9(10)1 2-6/h3-5H,11H2,1-2H3; QBZGAULXCVZXFL-UHFFFAOYSA-N |
Nc1cc2nc(C)c(C)nc2cc1; Cc1c(nc2cc(ccc2n1 )N)C; Cc1nc2ccc(N)cc2nc1C |
2,3-dimethylquinoxalin-6-amine |
| 29564 |  JD7 CHEMBL31215 ZINC000000006398 |
2 | C14 H13 N3 | InChI=1S/C14H13N3/c15-8-1 1-4-6-12(7-5-11)14-3-1-2- 13-9-16-10-17(13)14/h4-7, 9-10,14H,1-3H2/t14-/m0/s1; CLPFFLWZZBQMAO-AWEZNQCLSA-N |
c1cc(ccc1C#N)C2CCCc3n2cnc3; c1cc(ccc1C#N )[C@@H]2CCCc3n2cnc3; C1Cc3n(C(C1)c2ccc(c c2)C#N)cnc3; N#Cc1ccc(cc1)[C@@H]2CCCc3cn cn23; N#Cc1ccc(cc1)[CH]2CCCc3cncn23 |
4-[(5S)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile; fadrozole |
| 29565 |  JD8 |
2 | C19 H22 N6 | InChI=1S/C19H22N6/c1-24-8 -3-2-4-15(24)12-25-9-7-13 -5-6-14(10-17(13)25)18-16 (11-20)19(21)23-22-18/h5- 7,9-10,15H,2-4,8,12H2,1H3 ,(H3,21,22,23)/t15-/m1/s1; SXMWJVDDIHQQEA-OAHLLOKOSA-N |
CN1CCCCC1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N) C#N; CN1CCCC[CH]1Cn2ccc3ccc(cc23)c4n[nH] c(N)c4C#N; CN1CCCC[C@@H]1Cn2ccc3ccc(cc23 )c4n[nH]c(N)c4C#N; CN1CCCC[C@@H]1Cn2ccc3 c2cc(cc3)c4c(c([nH]n4)N)C#N |
5-azanyl-3-[1-[[(2~{R})-1-methylpiperidin-2-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile |
| 29566 |  JD9 |
2 | C29 H28 O10 | InChI=1S/C29H28O10/c1-10( 30)6-12-18-19-13(7-11(2)3 1)29(39-5)27(36)22-16(34) 9-17(37-3)23(25(19)22)20- 14(32)8-15(33)21(24(18)20 )26(35)28(12)38-4/h8-11,3 0-34H,6-7H2,1-5H3/t10-,11 -/m1/s1; SZXDWEFJNLPCTA-GHMZBOCLSA-N |
CC(CC1=C(C(=O)c2c(cc(c3c2c1c4c5c3c(cc(c5 C(=O)C(=C4CC(C)O)OC)O)OC)O)O)OC)O; COc1c c(O)c2C(=O)C(=C(C[C@@H](C)O)c3c4C(=C(OC) C(=O)c5c(O)cc(O)c(c1c23)c45)C[C@@H](C)O) OC; C[C@H](CC1=C(C(=O)c2c(cc(c3c2c1c4c5c 3c(cc(c5C(=O)C(=C4C[C@@H](C)O)OC)O)OC)O) O)OC)O; COc1cc(O)c2C(=O)C(=C(C[CH](C)O)c 3c4C(=C(OC)C(=O)c5c(O)cc(O)c(c1c23)c45)C [CH](C)O)OC |
2,6,11-trimethoxy-4,7,9-tris(oxidanyl)-1,12-bis[(2R)-2-oxidanylpropyl]perylene-3,10-dione |
| 29567 |  JDA CHEMBL3182437 ZINC000098023188 |
3 | C23 H24 N6 | InChI=1S/C23H24N6/c1-16(2 )20-6-4-5-7-21(20)23-24-1 4-17(3)22(27-23)25-15-18- 8-10-19(11-9-18)29-13-12- 26-28-29/h4-14,16H,15H2,1 -3H3,(H,24,25,27); VUIRVWPJNKZOSS-UHFFFAOYSA-N |
CC(C)c1ccccc1c2ncc(C)c(NCc3ccc(cc3)n4ccn n4)n2; Cc1cnc(nc1NCc2ccc(cc2)n3ccnn3)c4c cccc4C(C)C |
5-methyl-2-(2-propan-2-ylphenyl)-~{N}-[[4-(1,2,3-triazol-1-yl)phenyl]methyl]pyrimidin-4-amine |
| 29568 |  JDB CHEMBL3991216 ZINC000098209040 |
2 | C18 H16 N2 O5 | InChI=1S/C18H16N2O5/c1-25 -13-6-5-11-4-2-10(8-12(11 )9-13)3-7-14-15(17(22)23) 19-18(24)20-16(14)21/h2,4 -6,8-9H,3,7H2,1H3,(H,22,2 3)(H2,19,20,21,24); BIZXBPHEWFJZCA-UHFFFAOYSA-N |
COc1ccc2ccc(cc2c1)CCC3=C(NC(=O)NC3=O)C(= O)O; O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2cc( OC)ccc2cc3; COc1ccc2ccc(CCC3=C(NC(=O)NC3 =O)C(O)=O)cc2c1 |
5-[2-(7-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 29569 |  JDC CHEMBL415247 ZINC000003940643 |
6 | C28 H39 N3 O3 | InChI=1S/C28H39N3O3/c1-18 (2)26(30-27(34)25-13-20-8 -9-24(33)12-21(20)15-29-2 5)17-31-11-10-28(4,19(3)1 6-31)22-6-5-7-23(32)14-22 /h5-9,12,14,18-19,25-26,2 9,32-33H,10-11,13,15-17H2 ,1-4H3,(H,30,34)/t19-,25+ ,26+,28+/m0/s1; ZLVXBBHTMQJRSX-VMGNSXQWSA-N |
CC1CN(CCC1(C)c2cccc(c2)O)CC(C(C)C)NC(=O) C3Cc4ccc(cc4CN3)O; C[C@H]1CN(CC[C@@]1(C) c2cccc(c2)O)C[C@H](C(C)C)NC(=O)[C@H]3Cc4 ccc(cc4CN3)O; O=C(NC(CN2CCC(c1cccc(O)c1) (C(C2)C)C)C(C)C)C4NCc3cc(O)ccc3C4; CC(C) [CH](CN1CC[C](C)([CH](C)C1)c2cccc(O)c2)N C(=O)[CH]3Cc4ccc(O)cc4CN3; CC(C)[C@@H](C N1CC[C@](C)([C@@H](C)C1)c2cccc(O)c2)NC(= O)[C@H]3Cc4ccc(O)cc4CN3 |
(3R)-7-hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide |
| 29570 |  JDD CHEMBL4163218 ZINC000584905575 |
1 | C24 H28 N6 O2 | InChI=1S/C24H28N6O2/c1-25 -23(31)18-29(20-10-15-28( 16-11-20)22-5-2-3-12-26-2 2)24(32)17-19-6-8-21(9-7- 19)30-14-4-13-27-30/h2-9, 12-14,20H,10-11,15-18H2,1 H3,(H,25,31); YEXLLXYWKQMRML-UHFFFAOYSA-N |
CNC(=O)CN(C1CCN(CC1)c2ccccn2)C(=O)Cc3ccc (cc3)n4cccn4 |
N-[2-(methylamino)-2-oxidanylidene-ethyl]-2-(4-pyrazol-1-ylphenyl)-N-(1-pyridin-2-ylpiperidin-4-yl)ethanamide |
| 29571 |  JDE CHEMBL4447182 |
2 | C17 H15 N3 O3 | InChI=1S/C17H15N3O3/c1-22 -16-6-12(11-23-17(21)15-9 -19-20-10-15)5-14(7-16)13 -3-2-4-18-8-13/h2-10H,11H 2,1H3,(H,19,20); JWEGKKOSKAIWMV-UHFFFAOYSA-N |
COc1cc(COC(=O)c2c[nH]nc2)cc(c1)c3cccnc3; COc1cc(cc(c1)c2cccnc2)COC(=O)c3c[nH]nc3 |
(3-methoxy-5-pyridin-3-yl-phenyl)methyl 1~{H}-pyrazole-4-carboxylate |
| 29572 |  JDF ZINC000140302291 |
1 | C26 H40 O8 | InChI=1S/C26H40O8/c1-14-1 1-25-9-5-16-23(2,17(25)6- 10-26(14,32)13-25)7-4-8-2 4(16,3)22(31)34-21-20(30) 19(29)18(28)15(12-27)33-2 1/h15-21,27-30,32H,1,4-13 H2,2-3H3/t15-,16+,17+,18- ,19+,20-,21+,23-,24-,25-, 26+/m1/s1; OQPOFZJZPYRNFF-CULFPKEHSA-N |
C[C@@]12CCC[C@](C)([C@H]1CC[C@]34CC(=C)[ C@](O)(CC[C@@H]23)C4)C(=O)O[C@@H]5O[C@H] (CO)[C@@H](O)[C@H](O)[C@H]5O; C[C]12CCC[ C](C)([CH]1CC[C]34CC(=C)[C](O)(CC[CH]23) C4)C(=O)O[CH]5O[CH](CO)[CH](O)[CH](O)[CH ]5O; C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H ]2CC[C@](C3)(C(=C)C4)O)(C)C(=O)O[C@H]5[C @@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O; CC1 2CCCC(C1CCC34C2CCC(C3)(C(=C)C4)O)(C)C(=O )OC5C(C(C(C(O5)CO)O)O)O |
steviol-19-o-glucoside |
| 29573 |  JDG CHEMBL4454542 |
7 | C31 H49 N5 O2 | InChI=1S/C31H49N5O2/c1-23 (2)36-17-12-25(13-18-36)3 3-31-26-20-29(37-3)30(38- 19-9-16-35-14-7-8-15-35)2 1-27(26)34-28(22-32-31)24 -10-5-4-6-11-24/h20-21,23 -25H,4-19,22H2,1-3H3,(H,3 2,33); CEYUGMZUIYBLTQ-UHFFFAOYSA-N |
COc1cc2C(=NCC(=Nc2cc1OCCCN3CCCC3)C4CCCCC 4)NC5CCN(CC5)C(C)C; C1N(CCC1)CCCOc5c(cc2 c(N=C(CN=C2NC3CCN(CC3)C(C)C)C4CCCCC4)c5) OC; CC(C)N1CCC(CC1)NC2=NCC(=Nc3c2cc(c(c3 )OCCCN4CCCC4)OC)C5CCCCC5 |
2-cyclohexyl-7-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-8-[3-(pyrrolidin-1-yl)propoxy]-3H-1,4-benzodiazepin-5-amine |
| 29574 |  JDH CHEMBL4457380 |
2 | C25 H27 N7 | InChI=1S/C25H27N7/c1-30-1 0-12-31(13-11-30)16-18-2- 4-19(5-3-18)17-32-9-8-20- 6-7-21(14-23(20)32)24-22( 15-26)25(27)29-28-24/h2-9 ,14H,10-13,16-17H2,1H3,(H 3,27,28,29); DTFOFBCTICVEIL-UHFFFAOYSA-N |
CN1CCN(CC1)Cc2ccc(cc2)Cn3ccc4c3cc(cc4)c5 c(c([nH]n5)N)C#N; CN1CCN(CC1)Cc2ccc(Cn3c cc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2 |
5-azanyl-3-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile |
| 29575 |  JDJ |
1 | C30 H54 O9 | InChI=1S/C30H54O9/c1-29(2 ,3)26-30(4,5)27-6-8-28(9- 7-27)39-25-24-38-23-22-37 -21-20-36-19-18-35-17-16- 34-15-14-33-13-12-32-11-1 0-31/h6-9,31H,10-26H2,1-5 H3; OJLRAIOADFIRJN-UHFFFAOYSA-N |
CC(CC(C)(c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCC OCCO)C)(C)C; CC(C)(C)CC(C)(C)c1ccc(cc1)O CCOCCOCCOCCOCCOCCOCCOCCO; CC(C)(C)CC(C)( C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCO)cc1 |
23-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3,6,9,12,15,18,21-heptaoxatricosan-1-ol; Anapoe-X-114 |
| 29576 |  JDK CHEMBL4459768 |
2 | C24 H27 N5 | InChI=1S/C24H27N5/c25-24- 15-22(26-27-24)21-9-8-20- 10-13-29(23(20)14-21)17-1 9-6-4-18(5-7-19)16-28-11- 2-1-3-12-28/h4-10,13-15H, 1-3,11-12,16-17H2,(H3,25, 26,27); VDYQWEHGAZCAGH-UHFFFAOYSA-N |
Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccc(CN5CCCCC5) cc4)c3c2; c1cc(ccc1Cn2ccc3c2cc(cc3)c4cc( [nH]n4)N)CN5CCCCC5 |
3-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazol-5-amine |
| 29577 |  JDL |
4 | C11 H12 F N3 | InChI=1S/C11H12FN3/c1-14- 6-8-5-9(12)4-7-2-3-15(10( 7)8)11(14)13/h4-5,13H,2-3 ,6H2,1H3/b13-11-; FHPIUPDPCMWKJY-QBFSEMIESA-N |
CN1Cc2cc(cc3c2N(C1=N)CC3)F; CN1Cc2cc(F)c c3CCN(C1=N)c23; [H]/N=C\1/N(Cc2cc(cc3c2N 1CC3)F)C |
6-fluoranyl-10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine |
| 29578 |  JDM CHEMBL3990421 ZINC000098209041 |
2 | C14 H14 N2 O5 | InChI=1S/C14H14N2O5/c17-7 -9-4-2-1-3-8(9)5-6-10-11( 13(19)20)15-14(21)16-12(1 0)18/h1-4,17H,5-7H2,(H,19 ,20)(H2,15,16,18,21); MDVINTUDORARNK-UHFFFAOYSA-N |
c1ccc(c(c1)CCC2=C(NC(=O)NC2=O)C(=O)O)CO; OCc1ccccc1CCC2=C(NC(=O)NC2=O)C(O)=O; O= C1NC(C(=O)O)=C(C(=O)N1)CCc2ccccc2CO |
5-{2-[2-(hydroxymethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 29579 |  JDN CHEMBL342460 ZINC000169743260 |
1 | C8 H8 B N O2 | InChI=1S/C8H8BNO2/c11-9(1 2)7-1-2-8-6(5-7)3-4-10-8/ h1-5,10-12H; VHADYSUJZAPXOW-UHFFFAOYSA-N |
B(c1ccc2c(c1)cc[nH]2)(O)O; OB(O)c1ccc2[n H]ccc2c1 |
1~{H}-indol-5-ylboronic acid |
| 29580 |  JDO CHEMBL3286747 |
1 | C50 H80 O28 | InChI=1S/C50H80O28/c1-18- 11-49-9-5-24-47(2,7-4-8-4 8(24,3)46(68)77-44-39(34( 64)29(59)22(15-54)72-44)7 5-42-36(66)32(62)27(57)20 (13-52)70-42)25(49)6-10-5 0(18,17-49)78-45-40(76-43 -37(67)33(63)28(58)21(14- 53)71-43)38(30(60)23(16-5 5)73-45)74-41-35(65)31(61 )26(56)19(12-51)69-41/h19 -45,51-67H,1,4-17H2,2-3H3 /t19-,20-,21-,22-,23-,24+ ,25+,26-,27-,28-,29-,30-, 31+,32+,33+,34+,35-,36-,3 7-,38+,39-,40-,41+,42+,43 +,44+,45+,47-,48-,49-,50+ /m1/s1; RPYRMTHVSUWHSV-CUZJHZIBSA-N |
C[C@@]12CCC[C@](C)([C@H]1CC[C@]34CC(=C)[ C@](CC[C@@H]23)(C4)O[C@@H]5O[C@H](CO)[C@ @H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[ C@H](O)[C@H]6O)[C@H]5O[C@@H]7O[C@H](CO)[ C@@H](O)[C@H](O)[C@H]7O)C(=O)O[C@@H]8O[C @H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]9O[ C@H](CO)[C@@H](O)[C@H](O)[C@H]9O; C[C@@] 12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3 )(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@ H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C @H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@ H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@ H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[ C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O; CC 12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C (C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C (C(C(O7)CO)O)O)O)(C)C(=O)OC8C(C(C(C(O8)C O)O)O)OC9C(C(C(C(O9)CO)O)O)O; C[C]12CCC[ C](C)([CH]1CC[C]34CC(=C)[C](CC[CH]23)(C4 )O[CH]5O[CH](CO)[CH](O)[CH](O[CH]6O[CH]( CO)[CH](O)[CH](O)[CH]6O)[CH]5O[CH]7O[CH] (CO)[CH](O)[CH](O)[CH]7O)C(=O)O[CH]8O[CH ](CO)[CH](O)[CH](O)[CH]8O[CH]9O[CH](CO)[ CH](O)[CH](O)[CH]9O |
rebaudioside D |
| 29581 |  JDP CHEMBL3747513 DB16874 ZINC000208076131 |
42 | C24 H23 N5 O2 | InChI=1S/C24H23N5O2/c1-15 -12-18-17(22(25)30)8-5-9- 21(18)29(15)24-27-20-10-1 1-31-14-19(20)23(28-24)26 -13-16-6-3-2-4-7-16/h2-9, 12H,10-11,13-14H2,1H3,(H2 ,25,30)(H,26,27,28); RDALZZCKQFLGJP-UHFFFAOYSA-N |
c5cccc(CNc3nc(n2c1cccc(C(=O)N)c1cc2C)nc4 c3COCC4)c5; Cc1cc2c(cccc2C(N)=O)n1c3nc4C COCc4c(NCc5ccccc5)n3; Cc1cc2c(cccc2n1c3n c4c(c(n3)NCc5ccccc5)COCC4)C(=O)N |
1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide; CB-5083 |
| 29582 |  JDQ CHEMBL4537315 |
2 | C18 H16 N4 | InChI=1S/C18H16N4/c19-18- 11-16(20-21-18)15-7-6-14- 8-9-22(17(14)10-15)12-13- 4-2-1-3-5-13/h1-11H,12H2, (H3,19,20,21); IXGUTMYAJBKSPV-UHFFFAOYSA-N |
c1ccc(cc1)Cn2ccc3c2cc(cc3)c4cc([nH]n4)N; Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccccc4)c3c2 |
3-[1-(phenylmethyl)indol-6-yl]-1~{H}-pyrazol-5-amine |
| 29583 |  JDR CHEMBL1233735 ZINC000058649837 |
1 | C13 H13 Cl N4 O3 S2 | InChI=1S/C13H13ClN4O3S2/c 1-22-13-17-11(14)10(7-19) 12(18-13)16-6-8-2-4-9(5-3 -8)23(15,20)21/h2-5,7H,6H 2,1H3,(H2,15,20,21)(H,16, 17,18); NPWLBLGDDVPXFE-UHFFFAOYSA-N |
CSc1nc(Cl)c(C=O)c(NCc2ccc(cc2)[S](N)(=O) =O)n1; O=S(=O)(N)c1ccc(cc1)CNc2nc(SC)nc( Cl)c2C=O; CSc1nc(c(c(n1)Cl)C=O)NCc2ccc(c c2)S(=O)(=O)N |
4-({[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}methyl)benzenesulfonamide; 4-{[N-(6-chloro-5-formyl-2-methylthiopyrimidin-4-yl)amino]methyl}benzenesulfonamide |
| 29584 |  JDS |
2 | C23 H25 Cl N4 O2 | InChI=1S/C23H25ClN4O2/c24 -15-8-10-20-18(13-15)23(1 7-6-1-2-7-19(17)28-20)25- 12-4-3-5-16-9-11-22(29)21 (27-16)14-26-30/h8-11,13- 14,29-30H,1-7,12H2,(H,25, 28)/b26-14-; AEGVBHAVNJPGMI-WGARJPEWSA-N |
ON=Cc1nc(CCCCNc2c3CCCCc3nc4ccc(Cl)cc24)c cc1O; O\N=C/c1nc(CCCCNc2c3CCCCc3nc4ccc(C l)cc24)ccc1O; c1cc2c(cc1Cl)c(c3c(n2)CCCC 3)NCCCCc4ccc(c(n4)/C=N\O)O; c1cc2c(cc1Cl )c(c3c(n2)CCCC3)NCCCCc4ccc(c(n4)C=NO)O |
6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(~{Z})-hydroxyiminomethyl]pyridin-3-ol |
| 29585 |  JDT |
0 | C11 H17 N2 O8 P | InChI=1S/C11H17N2O8P/c1-2 -6-4-13(11(16)12-10(6)15) 9-3-7(14)8(21-9)5-20-22(1 7,18)19/h4,7-9,14H,2-3,5H 2,1H3,(H,12,15,16)(H2,17, 18,19)/t7-,8+,9+/m0/s1; PKJQLAZOOFOCPH-DJLDLDEBSA-N |
CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O 2)COP(=O)(O)O)O; CCC1=CN([C@H]2C[C@H](O) [C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O; O=P( O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)CC)CC2O; CCC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O) O2)C(=O)NC1=O; CCC1=CN(C(=O)NC1=O)C2CC(C (O2)COP(=O)(O)O)O |
2'-deoxy-5-ethyluridine 5'-(dihydrogen phosphate) |
| 29586 |  JDU |
2 | C22 H19 N5 O3 | InChI=1S/C22H19N5O3/c1-15 -19(26-21(30-15)16-6-3-2- 4-7-16)9-11-27-10-5-8-18( 22(27)29)20(28)25-17-12-2 3-14-24-13-17/h2-8,10,12- 14H,9,11H2,1H3,(H,25,28); PWKJVHWKTQIQLJ-UHFFFAOYSA-N |
Cc1oc(nc1CCN2C=CC=C(C(=O)Nc3cncnc3)C2=O) c4ccccc4; O=C(Nc1cncnc1)C1=CC=CN(CCc2nc( oc2C)c2ccccc2)C1=O; Cc1c(nc(o1)c2ccccc2) CCN3C=CC=C(C3=O)C(=O)Nc4cncnc4 |
1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-2-oxo-N-(pyrimidin-5-yl)-1,2-dihydropyridine-3-carboxamide |
| 29587 |  JDV |
3 | C33 H41 F N4 O7 S2 | InChI=1S/C33H41FN4O7S2/c1 -18(2)14-38(47(41,42)23-9 -10-26-29(13-23)46-32(36- 26)35-22-7-8-22)15-28(39) 27(11-19-3-5-21(34)6-4-19 )37-33(40)45-30-20-12-24- 25(30)17-44-31(24)43-16-2 0/h3-6,9-10,13,18,20,22,2 4-25,27-28,30-31,39H,7-8, 11-12,14-17H2,1-2H3,(H,35 ,36)(H,37,40)/t20-,24-,25 -,27+,28-,30+,31+/m1/s1; VBIMXFCGAZTEQB-LZEUUTFHSA-N |
CC(C)CN(C[C@H]([C@H](Cc1ccc(cc1)F)NC(=O) O[C@H]2[C@@H]3C[C@@H]4[C@H]2CO[C@@H]4OC3 )O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7; CC( C)CN(C[CH](O)[CH](Cc1ccc(F)cc1)NC(=O)O[C H]2[CH]3CO[CH]4OC[CH]2[CH]4C3)[S](=O)(=O )c5ccc6nc(NC7CC7)sc6c5; CC(C)CN(CC(C(Cc1 ccc(cc1)F)NC(=O)OC2C3CC4C2COC4OC3)O)S(=O )(=O)c5ccc6c(c5)sc(n6)NC7CC7; CC(C)CN(C[ C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)O[C@H]2 [C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[S](=O)( =O)c5ccc6nc(NC7CC7)sc6c5; C21OCC3C(C(CO1 )C2C3)OC(NC(C(CN(CC(C)C)S(c4cc5c(cc4)nc( s5)NC6CC6)(=O)=O)O)Cc7ccc(F)cc7)=O |
(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate |
| 29588 |  JDW CHEMBL134361 ZINC000027419987 |
1 | C23 H24 N2 | InChI=1S/C23H24N2/c1-3-24 -20(15-13-18-9-5-7-11-22( 18)24)17-21-16-14-19-10-6 -8-12-23(19)25(21)4-2/h5- 16H,3-4,17H2,1-2H3/q+2; LVEPVOGKAJXFDF-UHFFFAOYSA-N |
CC[n+]1c(ccc2c1cccc2)Cc3ccc4ccccc4[n+]3C C; CC[n+]1c(Cc2ccc3ccccc3[n+]2CC)ccc4ccc cc14 |
1-ethyl-2-[(1-ethylquinolin-2-yl)methyl]quinoline |
| 29589 |  JDX ZINC000095921394 |
4 | C26 H28 N2 O5 | InChI=1S/C26H28N2O5/c1-28 (17-20-8-6-10-23(33-3)24( 20)26(30)31)16-19-7-4-5-9 -22(19)25(29)27-15-18-11- 13-21(32-2)14-12-18/h4-14 H,15-17H2,1-3H3,(H,27,29) (H,30,31); OZXTYFPVKCOLRF-UHFFFAOYSA-N |
CN(Cc1ccccc1C(=O)NCc2ccc(cc2)OC)Cc3cccc( c3C(=O)O)OC; COc1ccc(CNC(=O)c2ccccc2CN(C )Cc3cccc(OC)c3C(O)=O)cc1; O=C(NCc1ccc(OC )cc1)c2ccccc2CN(C)Cc3cccc(OC)c3C(=O)O |
2-methoxy-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]benzoic acid |
| 29590 |  JDY |
3 | C33 H41 F N4 O7 S2 | InChI=1S/C33H41FN4O7S2/c1 -18(2)14-38(47(41,42)23-8 -9-26-29(13-23)46-32(36-2 6)35-22-6-7-22)15-28(39)2 7(11-19-4-3-5-21(34)10-19 )37-33(40)45-30-20-12-24- 25(30)17-44-31(24)43-16-2 0/h3-5,8-10,13,18,20,22,2 4-25,27-28,30-31,39H,6-7, 11-12,14-17H2,1-2H3,(H,35 ,36)(H,37,40)/t20-,24-,25 -,27+,28-,30+,31+/m1/s1; JQZKWUOMGKUWLH-LZEUUTFHSA-N |
CC(C)CN(C[CH](O)[CH](Cc1cccc(F)c1)NC(=O) O[CH]2[CH]3CO[CH]4OC[CH]2[CH]4C3)[S](=O) (=O)c5ccc6nc(NC7CC7)sc6c5; CC(C)CN(C[C@@ H](O)[C@H](Cc1cccc(F)c1)NC(=O)O[C@H]2[C@ H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[S](=O)(=O) c5ccc6nc(NC7CC7)sc6c5; CC(C)CN(CC(C(Cc1c ccc(c1)F)NC(=O)OC2C3CC4C2COC4OC3)O)S(=O) (=O)c5ccc6c(c5)sc(n6)NC7CC7; CC(C)CN(C[C @H]([C@H](Cc1cccc(c1)F)NC(=O)O[C@H]2[C@@ H]3C[C@@H]4[C@H]2CO[C@@H]4OC3)O)S(=O)(=O )c5ccc6c(c5)sc(n6)NC7CC7; C21OCC3C(C(CO1 )C2C3)OC(NC(C(CN(CC(C)C)S(c4cc5c(cc4)nc( s5)NC6CC6)(=O)=O)O)Cc7cccc(c7)F)=O |
(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]carbamate |
| 29591 |  JE0 CHEMBL5200009 |
1 | C14 H14 Cl N3 O2 | InChI=1S/C14H14ClN3O2/c1- 7(12-13(19)18-14(16-2)20- 12)8-6-17-10-5-3-4-9(15)1 1(8)10/h3-7,12,17H,1-2H3, (H,16,18,19)/t7-,12+/m1/s 1; YMXVJMTTWGZCKW-KRTXAFLBSA-N |
CNC1=NC(=O)[CH](O1)[CH](C)c2c[nH]c3cccc( Cl)c23; CNC1=NC(=O)[C@@H](O1)[C@H](C)c2c [nH]c3cccc(Cl)c23; C[C@H](c1c[nH]c2c1c(c cc2)Cl)[C@H]3C(=O)N=C(O3)NC; CC(c1c[nH]c 2c1c(ccc2)Cl)C3C(=O)N=C(O3)NC |
(5S)-5-[(1R)-1-(4-chloranyl-1H-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4-one |
| 29592 |  JE1 CHEMBL4523033 |
2 | C17 H20 F3 N5 O S | InChI=1S/C17H20F3N5OS/c1- 16(10-21)4-7-25(8-5-16)15 -23-9-12(14(26)24-15)27-1 1-3-2-6-22-13(11)17(18,19 )20/h2-3,6,9H,4-5,7-8,10, 21H2,1H3,(H,23,24,26); OWJVXNYVTUXGIY-UHFFFAOYSA-N |
C2(C(Sc1c(C(F)(F)F)nccc1)=CN=C(N2)N3CCC( CN)(C)CC3)=O; CC1(CN)CCN(CC1)C2=NC=C(Sc3 cccnc3C(F)(F)F)C(=O)N2; CC1(CCN(CC1)C2=N C=C(C(=O)N2)Sc3cccnc3C(F)(F)F)CN |
2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-{[2-(trifluoromethyl)pyridin-3-yl]sulfanyl}pyrimidin-4(3H)-one |
| 29593 |  JE2 CHEMBL300891 DB02668 |
8 | C32 H37 N3 O5 S | InChI=1S/C32H37N3O5S/c1-2 0-11-8-9-14-23(20)18-33-3 0(39)28-32(3,4)41-19-35(2 8)31(40)27(37)25(17-22-12 -6-5-7-13-22)34-29(38)24- 15-10-16-26(36)21(24)2/h5 -16,25,27-28,36-37H,17-19 H2,1-4H3,(H,33,39)(H,34,3 8)/t25-,27-,28+/m0/s1; CUFQBQOBLVLKRF-RZDMPUFOSA-N |
Cc1ccccc1CNC(=O)[C@H]2N(CSC2(C)C)C(=O)[C @@H](O)[C@H](Cc3ccccc3)NC(=O)c4cccc(O)c4 C; Cc1ccccc1CNC(=O)[C@@H]2C(SCN2C(=O)[C@ H]([C@H](Cc3ccccc3)NC(=O)c4cccc(c4C)O)O) (C)C; Cc1ccccc1CNC(=O)[CH]2N(CSC2(C)C)C( =O)[CH](O)[CH](Cc3ccccc3)NC(=O)c4cccc(O) c4C; Cc1ccccc1CNC(=O)C2C(SCN2C(=O)C(C(Cc 3ccccc3)NC(=O)c4cccc(c4C)O)O)(C)C; O=C(N Cc1ccccc1C)C4N(C(=O)C(O)C(NC(=O)c2cccc(O )c2C)Cc3ccccc3)CSC4(C)C |
(4R)-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide; JE-2147; AG1776; KNI-764 |
| 29594 |  JE3 CHEMBL5197708 |
1 | C14 H14 F N3 O2 | InChI=1S/C14H14FN3O2/c1-7 (12-13(19)18-14(16-2)20-1 2)8-6-17-10-5-3-4-9(15)11 (8)10/h3-7,12,17H,1-2H3,( H,16,18,19)/t7-,12+/m1/s1; RPLLAXTXYOESKS-KRTXAFLBSA-N |
CC(c1c[nH]c2c1c(ccc2)F)C3C(=O)N=C(O3)NC; CNC1=NC(=O)[CH](O1)[CH](C)c2c[nH]c3cccc (F)c23; CNC1=NC(=O)[C@@H](O1)[C@H](C)c2c [nH]c3cccc(F)c23; C[C@H](c1c[nH]c2c1c(cc c2)F)[C@H]3C(=O)N=C(O3)NC |
(5S)-5-[(1R)-1-(4-fluoranyl-1H-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4-one |
| 29595 |  JE4 CHEMBL4469071 |
2 | C18 H20 Cl2 N6 O | InChI=1S/C18H20Cl2N6O/c1- 18(21)6-8-26(9-7-18)17-22 -15-12(16(27)25(17)2)14(2 3-24-15)10-4-3-5-11(19)13 (10)20/h3-5H,6-9,21H2,1-2 H3,(H,23,24); MSUDNEADKNPNRJ-UHFFFAOYSA-N |
CN1C(=O)c2c([nH]nc2c3cccc(Cl)c3Cl)N=C1N4 CCC(C)(N)CC4; CC1(CCN(CC1)C2=Nc3c(c(n[nH ]3)c4cccc(c4Cl)Cl)C(=O)N2C)N; c13c(nnc1c 2c(c(Cl)ccc2)Cl)N=C(N(C3=O)C)N4CCC(C)(CC 4)N |
6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-5-methyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one |
| 29596 |  JE5 |
4 | C32 H40 F N6 O9 S | InChI=1S/C32H39FN6O9S/c33 -24-18-26-28(40)20-29(32( 42)36-21-22-4-2-1-3-5-22) 48-30(26)27(19-24)38-49(4 3,44)25-8-6-23(7-9-25)31( 41)35-10-12-45-14-16-47-1 7-15-46-13-11-37-39-34/h6 -9,18-20,22,34,38H,1-5,10 -17,21H2,(H-,35,36,41,42) /p+1; ZRZFXVZOMQBHDA-UHFFFAOYSA-O |
Fc1cc(N[S](=O)(=O)c2ccc(cc2)C(=O)NCCOCCO CCOCCN=[N+]=N)c3OC(=CC(=O)c3c1)C(=O)NCC4 CCCCC4; c1cc(ccc1C(=O)NCCOCCOCCOCCN=[N+] =N)S(=O)(=O)Nc2cc(cc3c2OC(=CC3=O)C(=O)NC C4CCCCC4)F |
8-[[4-[2-[2-[2-[2-[(azanylidene-$l^{4}-azanylidene)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]sulfonylamino]-~{N}-(cyclohexylmethyl)-6-fluoranyl-4-oxidanylidene-chromene-2-carboxamide |
| 29597 |  JE6 |
18 | C22 H22 N4 O2 | InChI=1S/C22H22N4O2/c1-15 -11-18(26-10-9-22(14-23,2 1(26)28)17-7-8-17)13-19(2 4-15)25-20(27)12-16-5-3-2 -4-6-16/h2-6,11,13,17H,7- 10,12H2,1H3,(H,24,25,27)/ t22-/m1/s1; FLWLQSFDWRRFDA-JOCHJYFZSA-N |
Cc1cc(cc(NC(=O)Cc2ccccc2)n1)N3CC[C@@](C# N)(C4CC4)C3=O; Cc1cc(cc(NC(=O)Cc2ccccc2) n1)N3CC[C](C#N)(C4CC4)C3=O; Cc1cc(cc(n1) NC(=O)Cc2ccccc2)N3CCC(C3=O)(C#N)C4CC4; C c1cc(cc(n1)NC(=O)Cc2ccccc2)N3CC[C@@](C3= O)(C#N)C4CC4 |
~{N}-[4-[(3~{S})-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-6-methyl-pyridin-2-yl]-2-phenyl-ethanamide |
| 29598 |  JE7 CHEMBL4514244 |
2 | C12 H8 Cl2 N4 S | InChI=1S/C12H8Cl2N4S/c13- 6-2-1-3-8(10(6)14)19-9-5- 4-7-11(17-9)18-12(15)16-7 /h1-5H,(H3,15,16,17,18); CYJMENLWUXOKNT-UHFFFAOYSA-N |
c12nc(ccc1nc(n2)N)Sc3c(Cl)c(Cl)ccc3; Nc1 [nH]c2nc(Sc3cccc(Cl)c3Cl)ccc2n1; c1cc(c( c(c1)Cl)Cl)Sc2ccc3c(n2)[nH]c(n3)N |
5-[(2,3-dichlorophenyl)sulfanyl]-3H-imidazo[4,5-b]pyridin-2-amine |
| 29599 |  JE8 |
2 | C19 H22 N6 | InChI=1S/C19H22N6/c1-24-7 -2-3-13(11-24)12-25-8-6-1 4-4-5-15(9-17(14)25)18-16 (10-20)19(21)23-22-18/h4- 6,8-9,13H,2-3,7,11-12H2,1 H3,(H3,21,22,23)/t13-/m0/ s1; AJRDTQMINSKQOE-ZDUSSCGKSA-N |
CN1CCC[CH](C1)Cn2ccc3ccc(cc23)c4n[nH]c(N )c4C#N; CN1CCC[C@@H](C1)Cn2ccc3ccc(cc23) c4n[nH]c(N)c4C#N; CN1CCCC(C1)Cn2ccc3c2cc (cc3)c4c(c([nH]n4)N)C#N; CN1CCC[C@@H](C1 )Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N |
5-azanyl-3-[1-[[(3~{S})-1-methylpiperidin-3-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile |
| 29600 |  JE9 CHEMBL5192803 |
1 | C27 H26 F N5 O5 | InChI=1S/C27H26FN5O5/c1-1 5(35)23-11-21(24-10-19(6- 7-32(23)24)38-27(37)31(2) 3)26(36)30-22-9-16(14-34) 8-20(25(22)28)17-12-29-33 (13-17)18-4-5-18/h6-13,18 ,34H,4-5,14H2,1-3H3,(H,30 ,36); UMURGYUDULFAPH-UHFFFAOYSA-N |
CC(=O)c1cc(c2n1ccc(c2)OC(=O)N(C)C)C(=O)N c3cc(cc(c3F)c4cnn(c4)C5CC5)CO; CN(C)C(=O )Oc1ccn2c(cc(C(=O)Nc3cc(CO)cc(c3F)c4cnn( c4)C5CC5)c2c1)C(C)=O |
3-acetyl-1-((3-(1-cyclopropyl-1H-pyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl)carbamoyl)indolizin-7-yl dimethylcarbamate |