Search Ligand
Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 29201 | J29 | 1 | C27 H33 N9 O2 S2 | InChI=1S/C27H33N9O2S2/c1- 4-9-36(27-31-21(17-39-27) 26-32-23(28)15-24(29)33-2 6)22-14-19(6-5-18(22)2)20 -7-8-25(30-16-20)40(37,38 )35-12-10-34(3)11-13-35/h 5-8,14-17H,4,9-13H2,1-3H3 ,(H4,28,29,32,33); WXVZNWFMZFRCCK-UHFFFAOYSA-N |
CCCN(c1cc(ccc1C)c2ccc(nc2)S(=O)(=O)N3CCN (CC3)C)c4nc(cs4)c5nc(cc(n5)N)N; CCCN(c1s cc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(nc 4)[S](=O)(=O)N5CCN(C)CC5 |
2-[2-[[2-methyl-5-[6-(4-methylpiperazin-1-yl)sulfonylpyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine |
| 29202 | J2A | 4 | C20 H24 N10 O11 P2 S2 | InChI=1S/C20H24N10O11P2S2 /c21-14-8-15(24-3-23-14)2 9(4-25-8)18-11(32)12-7(39 -18)2-37-43(35,45)41-13-1 0(31)6(1-36-42(34,44)40-1 2)38-19(13)30-5-26-9-16(3 0)27-20(22)28-17(9)33/h3- 7,10-13,18-19,31-32H,1-2H 2,(H,34,44)(H,35,45)(H2,2 1,23,24)(H3,22,27,28,33)/ t6-,7-,10-,11-,12-,13-,18 -,19-,42+,43-/m1/s1; NVOTUSOAWRDABP-JRZJYRHUSA-N |
c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5 C(C(COP(=O)(O4)S)OC5n6cnc7c6NC(=NC7=O)N) O)S)O)N; C54C(COP(OC1C(O)C(OC1n3c2c(C(N= C(N2)N)=O)nc3)COP(O4)(=O)S)(=O)S)OC(C5O) n6c7c(nc6)c(ncn7)N; c1nc(c2c(n1)n(cn2)[C @H]3[C@@H]([C@H]4[C@H](O3)CO[P@](=O)(O[C @@H]5[C@@H]([C@@H](CO[P@@](=O)(O4)S)O[C@ H]5n6cnc7c6NC(=NC7=O)N)O)S)O)N; NC1=NC(= O)c2ncn([C@@H]3O[C@@H]4CO[P@@](S)(=O)O[C @H]5[C@@H](O)[C@@H](O[C@@H]5CO[P@](S)(=O )O[C@@H]3[C@@H]4O)n6cnc7c(N)ncnc67)c2N1; NC1=NC(=O)c2ncn([CH]3O[CH]4CO[P](S)(=O) O[CH]5[CH](O)[CH](O[CH]5CO[P](S)(=O)O[CH ]3[CH]4O)n6cnc7c(N)ncnc67)c2N1 |
(2S,5R,7R,8R,10R,12aR,14R,15R,15aS,16R)-7-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-15,16-dihydroxy-2,10-disulfanyloctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione; nonhydrolyzable phosphorothioate analog of 2'3' cyclic GMP-AMP |
| 29203 | J2B | 2 | C20 H28 N10 O12 P2 S2 | InChI=1S/C20H28N10O12P2S2 /c21-14-9-15(24-4-23-14)2 9(5-25-9)18(35)12(33)7(41 -43(36,37)45)1-2-39-44(38 ,46)42-13-11(32)8(3-31)40 -19(13)30-6-26-10-16(30)2 7-20(22)28-17(10)34/h4-8, 11-13,18-19,31-33,35H,1-3 H2,(H,38,46)(H2,21,23,24) (H2,36,37,45)(H3,22,27,28 ,34)/t7-,8-,11-,12-,13-,1 8-,19-,44+/m1/s1; WDMUGQSSXDUMIY-MHPWAGLLSA-N |
C3(C(C(n2c1c(C(N=C(N1)N)=O)nc2)OC3CO)OP( OCCC(C(C(n5c4c(c(ncn4)N)nc5)O)O)OP(=O)(O )S)(=O)S)O; c1nc(c2c(n1)n(cn2)C(C(C(CCOP (=O)(OC3C(C(OC3n4cnc5c4NC(=NC5=O)N)CO)O) S)OP(=O)(O)S)O)O)N; NC1=NC(=O)c2ncn([CH] 3O[CH](CO)[CH](O)[CH]3O[P](S)(=O)OCC[CH] (O[P](O)(S)=O)[CH](O)[CH](O)n4cnc5c(N)nc nc45)c2N1; NC1=NC(=O)c2ncn([C@@H]3O[C@H] (CO)[C@@H](O)[C@H]3O[P@](S)(=O)OCC[C@@H] (O[P](O)(S)=O)[C@@H](O)[C@@H](O)n4cnc5c( N)ncnc45)c2N1; c1nc(c2c(n1)n(cn2)[C@@H]( [C@@H]([C@@H](CCO[P@@](=O)(O[C@@H]3[C@@H ]([C@H](O[C@H]3n4cnc5c4NC(=NC5=O)N)CO)O) S)OP(=O)(O)S)O)O)N |
O-[(1R,2R,3R)-5-{[(S)-{[(2R,3R,4R,5R)-2-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydro furan-3-yl]oxy}(sulfanyl)phosphoryl]oxy}-1-(6-amino-9H-purin-9-yl)-1,2-dihydroxypentan-3-yl] dihydrogen (R)-phosphorothioate; cleaved nonhydrolyzable phosphorothioate analog of 2'3' cyclic GMP-AMP |
| 29204 | J2C CHEMBL5079660 |
1 | C14 H17 Cl N2 O3 S | InChI=1S/C14H17ClN2O3S/c1 5-8-12(18)16-5-3-14(4-6-1 6)17(13(19)10-21-14)9-11- 2-1-7-20-11/h1-2,7H,3-6,8 -10H2; JVOXTZLPLJUOKX-UHFFFAOYSA-N |
ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3occc3; c1 cc(oc1)CN2C(=O)CSC23CCN(CC3)C(=O)CCl |
8-(2-chloroacetyl)-4-(furan-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one |
| 29205 | J2D | 1 | C20 H19 F3 N2 O4 | InChI=1S/C20H19F3N2O4/c21 -15-9-14(10-16(22)17(15)2 3)11-1-3-12(4-2-11)18(20( 27)25-28)24-19(26)13-5-7- 29-8-6-13/h1-4,9-10,13,18 ,28H,5-8H2,(H,24,26)(H,25 ,27)/t18-/m1/s1; SOMYBVSBTBMMNM-GOSISDBHSA-N |
c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=O)NO)NC( =O)C3CCOCC3; ONC(=O)[CH](NC(=O)C1CCOCC1) c2ccc(cc2)c3cc(F)c(F)c(F)c3; c1cc(ccc1c2 cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)C3CC OCC3; ONC(=O)[C@H](NC(=O)C1CCOCC1)c2ccc( cc2)c3cc(F)c(F)c(F)c3; C1COCCC1C(=O)NC(C (=O)NO)c2ccc(cc2)c3cc(F)c(c(c3)F)F |
N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]oxane-4-carboxamide |
| 29206 | J2E CHEMBL2171660 ZINC000095554250 |
5 | C24 H34 N2 O3 | InChI=1S/C24H34N2O3/c1-24 (2)22(25-26(23(24)27)18-1 0-6-4-5-7-11-18)17-14-15- 20(28-3)21(16-17)29-19-12 -8-9-13-19/h14-16,18-19H, 4-13H2,1-3H3; MDEBQDIFTFRECC-UHFFFAOYSA-N |
CC1(C(=NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OC4C CCC4)OC)C; COc1ccc(cc1OC2CCCC2)C3=NN(C4C CCCCC4)C(=O)C3(C)C |
1-cycloheptyl-3-[3-(cyclopentyloxy)-4-methoxyphenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one |
| 29207 | J2F ZINC000050888574 |
2 | C16 H16 N2 O5 | InChI=1S/C16H16N2O5/c17-1 4(16(19)20)9-11-5-7-13(8- 6-11)23-10-12-3-1-2-4-15( 12)18(21)22/h1-8,14H,9-10 ,17H2,(H,19,20)/t14-/m0/s 1; NLFOHNAFILVHGM-AWEZNQCLSA-N |
c1ccc(c(c1)COc2ccc(cc2)CC(C(=O)O)N)[N+]( =O)[O-]; c1ccc(c(c1)COc2ccc(cc2)C[C@@H]( C(=O)O)N)[N+](=O)[O-]; N[CH](Cc1ccc(OCc2 ccccc2[N+]([O-])=O)cc1)C(O)=O; N[C@@H](C c1ccc(OCc2ccccc2[N+]([O-])=O)cc1)C(O)=O |
(2~{S})-2-azanyl-3-[4-[(2-nitrophenyl)methoxy]phenyl]propanoic acid |
| 29208 | J2G CHEMBL3559780 ZINC000472202239 |
2 | C20 H21 F3 N2 O5 S | InChI=1S/C20H21F3N2O5S/c1 -30-17-8-5-13(19(26)27)11 -18(17)31(28,29)24-15-7-6 -14(20(21,22)23)12-16(15) 25-9-3-2-4-10-25/h5-8,11- 12,24H,2-4,9-10H2,1H3,(H, 26,27); BGLAMEXMBJAJBI-UHFFFAOYSA-N |
COc1ccc(cc1S(Nc2c(cc(cc2)C(F)(F)F)N3CCCC C3)(=O)=O)C(O)=O; COc1ccc(cc1[S](=O)(=O) Nc2ccc(cc2N3CCCCC3)C(F)(F)F)C(O)=O; COc1 ccc(cc1S(=O)(=O)Nc2ccc(cc2N3CCCCC3)C(F)( F)F)C(=O)O |
4-methoxy-3-{[2-(piperidin-1-yl)-4-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid |
| 29209 | J2H CHEMBL2043005 ZINC000084652045 |
1 | C30 H28 N6 O2 | InChI=1S/C30H28N6O2/c1-22 -7-5-16-31-26(22)21-34-19 -14-30(15-20-34)27(37)35( 29(38)36(30)28-32-17-6-18 -33-28)25-12-10-24(11-13- 25)23-8-3-2-4-9-23/h2-13, 16-18H,14-15,19-21H2,1H3; FIMHRJKSKVXMEB-UHFFFAOYSA-N |
Cc1cccnc1CN2CCC3(CC2)C(=O)N(C(=O)N3c4ncc cn4)c5ccc(cc5)c6ccccc6; Cc1cccnc1CN2CCC3 (CC2)N(C(=O)N(c4ccc(cc4)c5ccccc5)C3=O)c6 ncccn6 |
8-[(3-methylpyridin-2-yl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione |
| 29210 | J2I CHEMBL1615027 ZINC000064746684 |
2 | C23 H24 F2 N8 O2 | InChI=1S/C23H24F2N8O2/c1- 14-10-20(29-28-14)26-22-1 9-4-3-5-33(19)30-23(27-22 )32-8-6-31(7-9-32)21(34)1 3-16-17(24)11-15(35-2)12- 18(16)25/h3-5,10-12H,6-9, 13H2,1-2H3,(H2,26,27,28,2 9,30); CFXACTJFCDMPJK-UHFFFAOYSA-N |
Cc1cc([nH]n1)Nc2c3cccn3nc(n2)N4CCN(CC4)C (=O)Cc5c(cc(cc5F)OC)F; COc1cc(F)c(CC(=O) N2CCN(CC2)c3nn4cccc4c(Nc5[nH]nc(C)c5)n3) c(F)c1; Fc1cc(OC)cc(F)c1CC(=O)N5CCN(c3nc (Nc2cc(nn2)C)c4cccn4n3)CC5 |
2-(2,6-difluoro-4-methoxyphenyl)-1-(4-{4-[(3-methyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}piperazin-1-yl)ethanone |
| 29211 | J2J ZINC000004096290 |
2 | C17 H18 N5 O10 P | InChI=1S/C17H18N5O10P/c18 -14-10-15(20-5-19-14)22(6 -21-10)16-13(26)12(25)9(3 1-16)4-30-33(28,29)32-17( 27)7-2-1-3-8(23)11(7)24/h 1-3,5-6,9,12-13,16,23-26H ,4H2,(H,28,29)(H2,18,19,2 0)/t9-,12-,13-,16-/m1/s1; ULPVJDOMCRTJSN-RVXWVPLUSA-N |
c1cc(c(c(c1)O)O)C(=O)OP(=O)(O)OC[C@@H]2[ C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O; c1cc(c(c(c1)O)O)C(=O)OP(=O)(O)OCC2C(C(C (O2)n3cnc4c3ncnc4N)O)O; Nc1ncnc2n(cnc12) [C@@H]3O[C@H](CO[P](O)(=O)OC(=O)c4cccc(O )c4O)[C@@H](O)[C@H]3O; Nc1ncnc2n(cnc12)[ CH]3O[CH](CO[P](O)(=O)OC(=O)c4cccc(O)c4O )[CH](O)[CH]3O; c2nc1n(cnc1c(n2)N)C3OC(C (C3O)O)COP(=O)(OC(c4cccc(c4O)O)=O)O |
5'-O-[(S)-[(2,3-dihydroxybenzene-1-carbonyl)oxy](hydroxy)phosphoryl]adenosine |
| 29212 | J2L CHEMBL5948546 |
4 | C18 H25 N7 O2 S | InChI=1S/C18H25N7O2S/c1-1 2-13(2)25-17(19-12)15(28( 4,26)27)11-14(21-25)7-8-1 6-20-18(22-23(16)3)24-9-5 -6-10-24/h11H,5-10H2,1-4H 3; WXWZEOMYBKHZCL-UHFFFAOYSA-N |
Cc1c(n2c(n1)c(cc(n2)CCc3nc(nn3C)N4CCCC4) S(=O)(=O)C)C; Cn1nc(nc1CCc2cc(c3nc(C)c(C )n3n2)[S](C)(=O)=O)N4CCCC4; Cn1nc(nc1CCc 1cc(c2nc(C)c(C)n2n1)S(C)(=O)=O)N1CCCC1 |
(4S)-8-(methanesulfonyl)-2,3-dimethyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}imidazo[1,2-b]pyridazine |
| 29213 | J2M | 1 | C19 H16 F N5 O2 | InChI=1S/C19H16FN5O2/c1-1 0(26)24-15-8-11(4-6-21-15 )18-16(12-2-3-14(20)23-9- 12)17-13(25-18)5-7-22-19( 17)27/h2-4,6,8-9,25H,5,7H 2,1H3,(H,22,27)(H,21,24,2 6); TVFRIMALFOJAAL-UHFFFAOYSA-N |
CC(=O)Nc1cc(ccn1)c2c(c3c([nH]2)CCNC3=O)c 4ccc(nc4)F; CC(=O)Nc1cc(ccn1)c2[nH]c3CCN C(=O)c3c2c4ccc(F)nc4; N1CCc4c(C1=O)c(c2c nc(cc2)F)c(c3cc(ncc3)NC(=O)C)n4 |
N-{4-[3-(6-fluoropyridin-3-yl)-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl}acetamide |
| 29214 | J2N | 2 | C13 H16 N4 O2 | InChI=1S/C13H16N4O2/c14-1 1(15)8-3-5-9(6-4-8)17-13( 19)10-2-1-7-16-12(10)18/h 3-6,10H,1-2,7H2,(H3,14,15 )(H,16,18)(H,17,19)/t10-/ m0/s1; IZWNURHHAQZXMJ-JTQLQIEISA-N |
NC(=N)c1ccc(NC(=O)[CH]2CCCNC2=O)cc1; [H] /N=C(/c1ccc(cc1)NC(=O)[C@H]2CCCNC2=O)\N; c1cc(ccc1C(=N)N)NC(=O)C2CCCNC2=O; NC(=N )c1ccc(NC(=O)[C@H]2CCCNC2=O)cc1 |
(3~{S})-~{N}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3-carboxamide |
| 29215 | J2O | 2 | C9 H10 Au N3 O S | InChI=1S/C9H12N3OS.Au/c1- 6-2-3-8(13)7(4-6)5-11-12- 9(10)14;/h2-4,13H,5H2,1H3 ,(H3,10,12,14);/q-1;+3/p- 2; MCPPSWFCAHTLOQ-UHFFFAOYSA-L |
Cc1ccc2c(c1)CN3N=C(S[Au]3O2)N; Cc1ccc2O[ Au]3SC(=NN3Cc2c1)N |
11-methyl-2-oxa-4-thia-6,7-diaza-3$l^{3}-auratricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraen-5-amine |
| 29216 | J2P | 1 | C15 H17 Cl N | InChI=1S/C15H16ClN/c1-2-1 7-11-12-8-9-14(15(16)10-1 2)13-6-4-3-5-7-13/h3-10,1 7H,2,11H2,1H3/p+1; CUAIXKURSOOKBM-UHFFFAOYSA-O |
CC[NH2+]Cc1ccc(c(c1)Cl)c2ccccc2; CC[NH2+ ]Cc1ccc(c(Cl)c1)c2ccccc2 |
(3-chloranyl-4-phenyl-phenyl)methyl-ethyl-azanium |
| 29217 | J2Q CHEMBL4596596 |
2 | C16 H17 N3 O3 | InChI=1S/C16H17N3O3/c1-2- 22-13-5-3-4-12(14(13)20)1 6(21)19-11-8-6-10(7-9-11) 15(17)18/h3-9,20H,2H2,1H3 ,(H3,17,18)(H,19,21); OOGOBANMDCDQFM-UHFFFAOYSA-N |
CCOc1cccc(c1O)C(=O)Nc2ccc(cc2)C(N)=N; [H ]/N=C(/c1ccc(cc1)NC(=O)c2cccc(c2O)OCC)\N ; CCOc1cccc(c1O)C(=O)Nc2ccc(cc2)C(=N)N |
~{N}-(4-carbamimidoylphenyl)-3-ethoxy-2-oxidanyl-benzamide |
| 29218 | J2T ZINC000008723457 |
4 | C13 H12 N6 | InChI=1S/C13H12N6/c1-2-9- 4-5-11(8-10(9)3-1)14-12-6 -7-13-15-17-18-19(13)16-1 2/h4-8H,1-3H2,(H,14,16); XUXHXRTXDKMOCI-UHFFFAOYSA-N |
n1c(ccc2nnnn12)Nc3cc4c(cc3)CCC4; C1Cc2cc c(Nc3ccc4nnnn4n3)cc2C1; c1cc2c(cc1Nc3ccc 4nnnn4n3)CCC2 |
N-(2,3-dihydro-1H-inden-5-yl)tetrazolo[1,5-b]pyridazin-6-amine |
| 29219 | J2U | 16 | C29 H24 O3 | InChI=1S/C29H24O3/c30-25- 10-6-20(7-11-25)15-24-18- 27-23(14-19-4-2-1-3-5-19) 16-22(17-28(27)29(24)32)2 1-8-12-26(31)13-9-21/h1-1 3,16-17,24,30-31H,14-15,1 8H2/t24-/m0/s1; BBBVODRPSLPZKR-DEOSSOPVSA-N |
Oc1ccc(C[CH]2Cc3c(Cc4ccccc4)cc(cc3C2=O)c 5ccc(O)cc5)cc1; c1ccc(cc1)Cc2cc(cc3c2CC( C3=O)Cc4ccc(cc4)O)c5ccc(cc5)O; c1ccc(cc1 )Cc2cc(cc3c2C[C@@H](C3=O)Cc4ccc(cc4)O)c5 ccc(cc5)O; Oc1ccc(C[C@H]2Cc3c(Cc4ccccc4) cc(cc3C2=O)c5ccc(O)cc5)cc1 |
(2~{S})-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-(phenylmethyl)-2,3-dihydroinden-1-one |
| 29220 | J2V CHEMBL4279160 |
2 | C20 H17 N5 O2 | InChI=1S/C20H17N5O2/c1-12 (26)24-16-10-13(7-9-21-16 )19-18(14-5-6-17(27-2)23- 11-14)20-15(25-19)4-3-8-2 2-20/h3-11,25H,1-2H3,(H,2 1,24,26); XODSKPZUYKGNMW-UHFFFAOYSA-N |
c4c(c2c1c(cccn1)nc2c3cc(ncc3)NC(=O)C)ccc (n4)OC; COc1ccc(cn1)c2c([nH]c3cccnc23)c4 ccnc(NC(C)=O)c4; CC(=O)Nc1cc(ccn1)c2c(c3 c([nH]2)cccn3)c4ccc(nc4)OC |
N-{4-[3-(6-methoxypyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide |
| 29221 | J2W CHEMBL4476246 |
2 | C15 H15 N3 O3 | InChI=1S/C15H15N3O3/c1-21 -12-4-2-3-11(13(12)19)15( 20)18-10-7-5-9(6-8-10)14( 16)17/h2-8,19H,1H3,(H3,16 ,17)(H,18,20); FRAFAKWXNNKJCF-UHFFFAOYSA-N |
[H]/N=C(/c1ccc(cc1)NC(=O)c2cccc(c2O)OC)\ N; COc1cccc(c1O)C(=O)Nc2ccc(cc2)C(=N)N; COc1cccc(c1O)C(=O)Nc2ccc(cc2)C(N)=N |
~{N}-(4-carbamimidoylphenyl)-3-methoxy-2-oxidanyl-benzamide |
| 29222 | J2X | 16 | C30 H26 O4 | InChI=1S/C30H26O4/c31-19- 30(17-21-6-10-25(32)11-7- 21)18-28-24(14-20-4-2-1-3 -5-20)15-23(16-27(28)29(3 0)34)22-8-12-26(33)13-9-2 2/h1-13,15-16,31-33H,14,1 7-19H2/t30-/m0/s1; OCWYWPXFECTDDD-PMERELPUSA-N |
OC[C@]1(Cc2ccc(O)cc2)Cc3c(Cc4ccccc4)cc(c c3C1=O)c5ccc(O)cc5; c1ccc(cc1)Cc2cc(cc3c 2CC(C3=O)(Cc4ccc(cc4)O)CO)c5ccc(cc5)O; c 1ccc(cc1)Cc2cc(cc3c2C[C@@](C3=O)(Cc4ccc( cc4)O)CO)c5ccc(cc5)O; OC[C]1(Cc2ccc(O)cc 2)Cc3c(Cc4ccccc4)cc(cc3C1=O)c5ccc(O)cc5 |
(2~{S})-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-(phenylmethyl)-3~{H}-inden-1-one |
| 29223 | J2Y CHEMBL4288634 |
1 | C20 H17 N5 O2 | InChI=1S/C20H17N5O2/c1-12 (26)24-17-10-13(7-9-21-17 )19-18(15-6-5-14(27-2)11- 23-15)20-16(25-19)4-3-8-2 2-20/h3-11,25H,1-2H3,(H,2 1,24,26); VRPRBQAJAQCSCW-UHFFFAOYSA-N |
c4nc(c2c1c(cccn1)nc2c3cc(ncc3)NC(=O)C)cc c4OC; CC(=O)Nc1cc(ccn1)c2c(c3c([nH]2)ccc n3)c4ccc(cn4)OC; COc1ccc(nc1)c2c([nH]c3c ccnc23)c4ccnc(NC(C)=O)c4 |
N-{4-[3-(5-methoxypyridin-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide |
| 29224 | J2Z CHEMBL1233720 ZINC000000026301 |
2 | C18 H22 O3 | InChI=1S/C18H22O3/c1-18-7 -6-13-12-5-3-11(19)8-10(1 2)2-4-14(13)15(18)9-16(20 )17(18)21/h3,5,8,13-16,19 -20H,2,4,6-7,9H2,1H3/t13- ,14-,15+,16-,18+/m1/s1; WPOCIZJTELRQMF-QFXBJFAPSA-N |
C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[ CH](O)C2=O; C[C@]12CC[C@H]3[C@@H](CCc4cc (O)ccc34)[C@@H]1C[C@@H](O)C2=O; C[C@]12C C[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H](C 2=O)O)O; CC12CCC3c4ccc(cc4CCC3C1CC(C2=O) O)O |
(9beta,13alpha,16beta)-3,16-dihydroxyestra-1,3,5(10)-trien-17-one |
| 29225 | J30 ZINC000064746685 |
1 | C19 H24 N2 O S | InChI=1S/C19H24N2OS/c22-1 9(9-4-14-23)21-12-10-20(1 1-13-21)15-17-7-3-6-16-5- 1-2-8-18(16)17/h1-3,5-8,2 3H,4,9-15H2; KGVPRVVVECAVEV-UHFFFAOYSA-N |
c1ccc2c(c1)cccc2CN3CCN(CC3)C(=O)CCCS; SC CCC(=O)N1CCN(CC1)Cc2cccc3ccccc23; O=C(N3 CCN(Cc1cccc2c1cccc2)CC3)CCCS |
4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-oxobutane-1-thiol |
| 29226 | J31 CHEMBL3309673 |
1 | C58 H97 N7 O24 S | InChI=1S/C58H97N7O24S/c66 -50(11-4-3-10-49-53-47(43 -90-49)64-58(76)65-53)59- 16-19-78-22-24-80-26-28-8 2-30-32-84-34-36-86-38-40 -88-42-41-87-39-37-85-35- 33-83-31-29-81-27-25-79-2 3-21-77-18-14-51(67)60-17 -20-89-48-9-2-1-7-44(48)5 4(70)61-15-6-5-8-45(55(71 )72)62-57(75)63-46(56(73) 74)12-13-52(68)69/h1-2,7, 9,45-47,49,53H,3-6,8,10-4 3H2,(H,59,66)(H,60,67)(H, 61,70)(H,68,69)(H,71,72)( H,73,74)(H2,62,63,75)(H2, 64,65,76)/t45-,46-,47-,49 -,53-/m0/s1; ULKCTSJOJRHWDD-HJXABITDSA-N |
c1ccc(c(c1)C(=O)NCCCCC(C(=O)O)NC(=O)NC(C CC(=O)O)C(=O)O)OCCNC(=O)CCOCCOCCOCCOCCOC COCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC2C3C(CS 2)NC(=O)N3; OC(=O)CC[C@H](NC(=O)N[C@@H]( CCCCNC(=O)c1ccccc1OCCNC(=O)CCOCCOCCOCCOC COCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H ]2SC[C@@H]3NC(=O)N[C@H]23)C(O)=O)C(O)=O; c1ccc(c(c1)C(=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; OC(= O)CC[CH](NC(=O)N[CH](CCCCNC(=O)c1ccccc1O CCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC OCCOCCNC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]2 3)C(O)=O)C(O)=O; O=C(O)C(NC(=O)NC(C(=O)O )CCCCNC(=O)c3ccccc3OCCNC(=O)CCOCCOCCOCCO CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC1SC C2NC(=O)NC12)CCC(=O)O |
|
| 29227 | J32 | 0 | C28 H23 O6 P | InChI=1S/C28H23O6P/c29-16 -25(34-35(30,31)32)18-33- 17-20-6-4-19(5-7-20)8-9-2 1-10-11-24-13-12-22-2-1-3 -23-14-15-26(21)28(24)27( 22)23/h1-7,10-15,25,29H,1 6-18H2,(H2,30,31,32)/t25- /m0/s1; DRAAGOQDTFFLRI-VWLOTQADSA-N |
OC[C@@H](COCc1ccc(cc1)C#Cc2ccc3ccc4cccc5 ccc2c3c45)O[P](O)(O)=O; c1cc2ccc3ccc(c4c 3c2c(c1)cc4)C#Cc5ccc(cc5)COC[C@H](CO)OP( =O)(O)O; c1cc2ccc3ccc(c4c3c2c(c1)cc4)C#C c5ccc(cc5)COCC(CO)OP(=O)(O)O; OC[CH](COC c1ccc(cc1)C#Cc2ccc3ccc4cccc5ccc2c3c45)O[ P](O)(O)=O |
[(2~{S})-1-oxidanyl-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl] dihydrogen phosphate |
| 29228 | J33 CHEMBL760 DB00261 ZINC000003871541 |
2 | C10 H7 Cl2 N3 O | InChI=1S/C10H7Cl2N3O/c11- 6-1-2-7-5(9(6)12)3-15-4-8 (16)14-10(15)13-7/h1-2H,3 -4H2,(H,13,14,16); OTBXOEAOVRKTNQ-UHFFFAOYSA-N |
Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl; c1cc(c(c2c 1N=C3NC(=O)CN3C2)Cl)Cl |
6,7-bis(chloranyl)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one |
| 29229 | J34 CHEMBL3309669 |
1 | C58 H98 N8 O24 S | InChI=1S/C58H98N8O24S/c67 -50(11-4-3-10-49-53-47(43 -91-49)65-58(77)66-53)59- 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 3-21-78-18-14-51(68)60-17 -20-90-48-9-2-1-7-44(48)6 2-56(75)61-15-6-5-8-45(54 (71)72)63-57(76)64-46(55( 73)74)12-13-52(69)70/h1-2 ,7,9,45-47,49,53H,3-6,8,1 0-43H2,(H,59,67)(H,60,68) (H,69,70)(H,71,72)(H,73,7 4)(H2,61,62,75)(H2,63,64, 76)(H2,65,66,77)/t45-,46- ,47-,49-,53-/m0/s1; XRZNULQNCHFEIW-HJXABITDSA-N |
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc 1ccccc1OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCO CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3 NC(=O)N[C@H]23)C(O)=O)C(O)=O; c1ccc(c(c1 )NC(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C (=O)O)OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOC COCCOCCOCCOCCNC(=O)CCCCC2C3C(CS2)NC(=O)N 3; c1ccc(c(c1)NC(=O)NCCCC[C@@H](C(=O)O)N C(=O)N[C@@H](CCC(=O)O)C(=O)O)OCCNC(=O)CC OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(= O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3; O C(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)Nc1ccc cc1OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOC COCCOCCOCCNC(=O)CCCC[CH]2SC[CH]3NC(=O)N[ CH]23)C(O)=O)C(O)=O; O=C(O)C(NC(=O)NC(C( =O)O)CCCCNC(=O)Nc3ccccc3OCCNC(=O)CCOCCOC COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC CC1SCC2NC(=O)NC12)CCC(=O)O |
|
| 29230 | J35 ZINC000028652302 |
1 | C22 H24 F3 N O4 | InChI=1S/C22H24F3NO4/c1-3 -4-16(21(28)29)11-14-5-10 -19(30-2)17(12-14)13-26-2 0(27)15-6-8-18(9-7-15)22( 23,24)25/h5-10,12,16H,3-4 ,11,13H2,1-2H3,(H,26,27)( H,28,29)/t16-/m0/s1; BEXZWJKLLDXOCX-INIZCTEOSA-N |
CCCC(Cc1ccc(c(c1)CNC(=O)c2ccc(cc2)C(F)(F )F)OC)C(=O)O; CCC[CH](Cc1ccc(OC)c(CNC(=O )c2ccc(cc2)C(F)(F)F)c1)C(O)=O; CCC[C@@H] (Cc1ccc(OC)c(CNC(=O)c2ccc(cc2)C(F)(F)F)c 1)C(O)=O; FC(F)(F)c1ccc(cc1)C(=O)NCc2cc( ccc2OC)CC(C(=O)O)CCC; CCC[C@@H](Cc1ccc(c (c1)CNC(=O)c2ccc(cc2)C(F)(F)F)OC)C(=O)O |
(2S)-2-[4-methoxy-3-({[4-(trifluoromethyl)benzoyl]amino}methyl)benzyl]pentanoic acid |
| 29231 | J36 | 2 | C18 H13 N3 O | InChI=1S/C18H13N3O/c22-18 -14-10-19-7-5-11(14)9-16- 17-13(6-8-21(16)18)12-3-1 -2-4-15(12)20-17/h1-5,7,9 -10,20H,6,8H2; BGFQUYBVDVRJSP-UHFFFAOYSA-N |
c1ccc2c(c1)c3c([nH]2)C4=Cc5ccncc5C(=O)N4 CC3; O=C1N2CCc3c([nH]c4ccccc34)C2=Cc5ccn cc15 |
Parvine |
| 29232 | J37 | 1 | C57 H95 Br N6 O22 S | InChI=1S/C57H95BrN6O22S/c 58-45-11-9-44(10-12-45)42 -64(17-5-4-6-46(54(69)70) 60-56(73)61-47(55(71)72)1 3-14-52(67)68)51(66)15-18 -75-20-22-77-24-26-79-28- 30-81-32-34-83-36-38-85-4 0-41-86-39-37-84-35-33-82 -31-29-80-27-25-78-23-21- 76-19-16-59-50(65)8-3-1-2 -7-49-53-48(43-87-49)62-5 7(74)63-53/h9-12,46-49,53 H,1-8,13-43H2,(H,59,65)(H ,67,68)(H,69,70)(H,71,72) (H2,60,61,73)(H2,62,63,74 )/t46-,47-,48-,49-,53-/m0 /s1; BWJXSXULCISGDF-CRIRDAMVSA-N |
OC(=O)CC[CH](NC(=O)N[CH](CCCCN(Cc1ccc(Br )cc1)C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCO CCOCCOCCNC(=O)CCCCC[CH]2SC[CH]3NC(=O)N[C H]23)C(O)=O)C(O)=O; OC(=O)CC[C@H](NC(=O) N[C@@H](CCCCN(Cc1ccc(Br)cc1)C(=O)CCOCCOC COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC CC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C(O)=O) C(O)=O; c1cc(ccc1CN(CCCCC(C(=O)O)NC(=O)N C(CCC(=O)O)C(=O)O)C(=O)CCOCCOCCOCCOCCOCC OCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCC2C3C(CS 2)NC(=O)N3)Br; O=C1NC2C(SCC2N1)CCCCCC(=O )NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC C(=O)N(Cc3ccc(Br)cc3)CCCCC(C(=O)O)NC(=O) NC(C(=O)O)CCC(=O)O; c1cc(ccc1CN(CCCC[C@@ H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O) C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC OCCNC(=O)CCCCC[C@H]2[C@@H]3[C@H](CS2)NC( =O)N3)Br |
|
| 29233 | J38 CHEMBL4082625 |
4 | C10 H10 N2 O3 S | InChI=1S/C10H8N2O3S/c1-5- 9(13)11-7-4-6(10(14)12-15 )2-3-8(7)16-5/h2-5H,1H3,( H,11,13)/t5-/m1/s1; YALBEYHVOFQECJ-RXMQYKEDSA-N |
C[C@@H]1C(=O)Nc2cc(ccc2S1)C(=O)NO; CC1C( =O)Nc2cc(ccc2S1)C(=O)NO; C[CH]1Sc2ccc(cc 2NC1=O)C(=O)NO; C[C@H]1Sc2ccc(cc2NC1=O)C (=O)NO; O=NC(=O)c2ccc1SC(C(=O)Nc1c2)C |
(2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbohydroxamic acid |
| 29234 | J3A CHEMBL482968 DB16891 ZINC000034885047 |
1 | C21 H25 N7 | InChI=1S/C21H25N7/c1-16-1 4-20(26-25-16)23-19-15-21 (28-12-10-27(2)11-13-28)2 4-18(22-19)9-8-17-6-4-3-5 -7-17/h3-9,14-15H,10-13H2 ,1-2H3,(H2,22,23,24,25,26 )/b9-8+; BLQYVHBZHAISJM-CMDGGOBGSA-N |
c4c([C@H]=Cc1nc(cc(n1)Nc2nnc(c2)C)N3CCN( C)CC3)cccc4; Cc1cc(n[nH]1)Nc2cc(nc(n2)/C =C/c3ccccc3)N4CCN(CC4)C; CN1CCN(CC1)c2cc (Nc3cc(C)[nH]n3)nc(C=Cc4ccccc4)n2; Cc1cc (n[nH]1)Nc2cc(nc(n2)C=Cc3ccccc3)N4CCN(CC 4)C; CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(/ C=C/c4ccccc4)n2 |
6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine |
| 29235 | J3B | 2 | C13 H16 N4 O2 | InChI=1S/C13H16N4O2/c14-1 1(15)8-3-5-9(6-4-8)17-13( 19)10-2-1-7-16-12(10)18/h 3-6,10H,1-2,7H2,(H3,14,15 )(H,16,18)(H,17,19)/t10-/ m1/s1; IZWNURHHAQZXMJ-SNVBAGLBSA-N |
NC(=N)c1ccc(NC(=O)[C@@H]2CCCNC2=O)cc1; N C(=N)c1ccc(NC(=O)[CH]2CCCNC2=O)cc1; c1cc (ccc1C(=N)N)NC(=O)C2CCCNC2=O; [H]/N=C(/c 1ccc(cc1)NC(=O)[C@@H]2CCCNC2=O)\N |
(3~{R})-~{N}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3-carboxamide |
| 29236 | J3C | 3 | C18 H19 N3 O2 | InChI=1S/C18H19N3O2/c1-10 -11(2)21-9-8-13-15(18(21) 19-10)20-14(17(23)16(13)2 2)12-6-4-3-5-7-12/h3-9,14 ,16-17,20,22-23H,1-2H3/t1 4-,16+,17+/m0/s1; FHHGNULEXOWEKU-USXIJHARSA-N |
Cc1nc2n(ccc3[C@@H](O)[C@H](O)[C@@H](Nc23 )c4ccccc4)c1C; Cc1c(n2ccc3c(c2n1)NC(C(C3 O)O)c4ccccc4)C; Cc1nc2n(ccc3[CH](O)[CH]( O)[CH](Nc23)c4ccccc4)c1C; Cc1c(n2ccc3c(c 2n1)N[C@H]([C@H]([C@@H]3O)O)c4ccccc4)C |
(7R,8R,9S)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridine-7,8-diol |
| 29237 | J3D | 1 | C4 H7 N O4 S | InChI=1S/C4H7NO4S/c6-3(7) 2(1-10)5-4(8)9/h2,5,10H,1 H2,(H,6,7)(H,8,9)/t2-/m0/ s1; ZJMMJMHTXLTBFW-REOHCLBHSA-N |
OC(=O)N[CH](CS)C(O)=O; C(S)C(C(O)=O)NC(= O)O; OC(=O)N[C@@H](CS)C(O)=O; C(C(C(=O)O )NC(=O)O)S; C([C@@H](C(=O)O)NC(=O)O)S |
N-carboxy-L-cysteine |
| 29238 | J3E CHEMBL4521431 |
2 | C27 H25 N3 O3 | InChI=1S/C27H25N3O3/c1-16 -24(17(2)30-29-16)22-12-6 -11-20-21(26(27(31)32)28- 25(20)22)13-7-15-33-23-14 -5-9-18-8-3-4-10-19(18)23 /h3-6,8-12,14,28H,7,13,15 H2,1-2H3,(H,29,30)(H,31,3 2); MXUJPYKOCHOAAY-UHFFFAOYSA-N |
Cc1[nH]nc(C)c1c2cccc3c(CCCOc4cccc5ccccc4 5)c([nH]c23)C(O)=O; Cc1c(c(n[nH]1)C)c2cc cc3c2[nH]c(c3CCCOc4cccc5c4cccc5)C(=O)O |
7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid |
| 29239 | J3F | 1 | C26 H29 N3 O5 S | InChI=1S/C26H29N3O5S/c1-4 -29(5-2)18-8-11-20-21(16- 24(30)34-22(20)15-18)28(3 )12-13-33-19-9-6-17(7-10- 19)14-23-25(31)27-26(32)3 5-23/h6-11,15-16,23H,4-5, 12-14H2,1-3H3,(H,27,31,32 )/t23-/m0/s1; LTRSSWCLZRFXEC-QHCPKHFHSA-N |
CCN(CC)c1ccc2c(c1)OC(=O)C=C2N(C)CCOc3ccc (cc3)CC4C(=O)NC(=O)S4; CCN(CC)c1ccc2c(c1 )OC(=O)C=C2N(C)CCOc3ccc(cc3)C[C@H]4C(=O) NC(=O)S4; CCN(CC)c1ccc2c(OC(=O)C=C2N(C)C COc3ccc(C[CH]4SC(=O)NC4=O)cc3)c1; CCN(CC )c1ccc2c(OC(=O)C=C2N(C)CCOc3ccc(C[C@@H]4 SC(=O)NC4=O)cc3)c1 |
(5S)-5-[[4-[2-[[7-(diethylamino)-2-oxidanylidene-chromen-4-yl]-methyl-amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione |
| 29240 | J3G ZINC000005819616 |
1 | C11 H20 O5 | InChI=1S/C11H20O5/c1-3-5- 10(13)15-7-9(12)8-16-11(1 4)6-4-2/h9,12H,3-8H2,1-2H 3; KBWFWZJNPVZRRG-UHFFFAOYSA-N |
CCCC(=O)OCC(COC(=O)CCC)O; CCCC(=O)OCC(O) COC(=O)CCC; CCCC(OCC(COC(=O)CCC)O)=O |
2-hydroxypropane-1,3-diyl dibutanoate |
| 29241 | J3H | 1 | C13 H18 N6 O | InChI=1S/C13H18N6O/c1-2-1 1(20)18-5-3-4-9(7-18)19-1 3-10(6-17-19)12(14)15-8-1 6-13/h6,8-9H,2-5,7H2,1H3, (H2,14,15,16)/t9-/m1/s1; VODQVZMDWITJDU-SECBINFHSA-N |
CCC(=O)N1CCCC(C1)n2c3c(cn2)c(ncn3)N; CCC (=O)N1CCC[CH](C1)n2ncc3c(N)ncnc23; CCC(= O)N1CCC[C@H](C1)n2ncc3c(N)ncnc23; CCC(=O )N1CCC[C@H](C1)n2c3c(cn2)c(ncn3)N |
1-[(3~{R})-3-(4-azanylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one |
| 29242 | J3I CHEMBL4741823 |
2 | C21 H32 N6 O2 | InChI=1S/C21H32N6O2/c22-1 7(13-15-5-2-1-3-6-15)20(2 9)27-10-4-7-18(27)19(28)2 5-14-16-8-11-26(12-9-16)2 1(23)24/h1-3,5-6,16-18H,4 ,7-14,22H2,(H3,23,24)(H,2 5,28)/t17-,18+/m1/s1; MQLNFLUDIXFKTN-MSOLQXFVSA-N |
N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NC C3CCN(CC3)C(N)=N; c1ccc(cc1)CC(C(=O)N2CC CC2C(=O)NCC3CCN(CC3)C(=N)N)N; N[CH](Cc1c cccc1)C(=O)N2CCC[CH]2C(=O)NCC3CCN(CC3)C( N)=N; [H]/N=C(\N)/N1CCC(CC1)CNC(=O)[C@@H ]2CCCN2C(=O)[C@@H](Cc3ccccc3)N |
(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide |
| 29243 | J3J ZINC000079894169 |
1 | C7 H14 O4 | InChI=1S/C7H14O4/c1-2-3-7 (10)11-6(4-8)5-9/h6,8-9H, 2-5H2,1H3; PVPWPCLNZDBNFK-UHFFFAOYSA-N |
OCC(CO)OC(CCC)=O; CCCC(=O)OC(CO)CO | 1,3-dihydroxypropan-2-yl butanoate |
| 29244 | J3K ZINC000004658588 |
1 | C3 H9 N O | InChI=1S/C3H9NO/c1-3(5)2- 4/h3,5H,2,4H2,1H3/t3-/m1/ s1; HXKKHQJGJAFBHI-GSVOUGTGSA-N |
C[CH](O)CN; C[C@@H](O)CN; C[C@H](CN)O; C C(CN)O |
(2~{R})-1-azanylpropan-2-ol |
| 29245 | J3L | 2 | C19 H27 N O6 | InChI=1S/C19H27NO6/c1-5-6 -7-8-9-10-14(21)15-16(22) 13(20(4)17(15)23)11-19(26 ,12(2)3)18(24)25/h7-10,12 -13,15,26H,5-6,11H2,1-4H3 ,(H,24,25)/b8-7+,10-9+/t1 3-,15+,19-/m0/s1; QTGRXFMVJJTPSQ-IGSUIHLESA-N |
CCC/C=C/C=C/C(=O)[C@@H]1C(=O)[C@@H](N(C1 =O)C)C[C@](C(C)C)(C(=O)O)O; CCCC=CC=CC(= O)C1C(=O)C(N(C1=O)C)CC(C(C)C)(C(=O)O)O; CCCC=CC=CC(=O)[CH]1C(=O)[CH](C[C](O)(C(C )C)C(O)=O)N(C)C1=O; CCC/C=C/C=C/C(=O)[C@ @H]1C(=O)[C@H](C[C@](O)(C(C)C)C(O)=O)N(C )C1=O |
(2S)-3-methyl-2-[[(2S,4R)-1-methyl-4-[(2E,4E)-octa-2,4-dienoyl]-3,5-bis(oxidanylidene)pyrrolidin-2-yl]methyl]-2-oxidanyl-butanoic acid |
| 29246 | J3M | 1 | C30 H29 N O4 | InChI=1S/C30H29NO4/c1-30( 2,3)35-28(29(32)33)25-22- 13-7-8-14-23(22)26(19-10- 5-4-6-11-19)31-27(25)21-1 5-16-24-20(18-21)12-9-17- 34-24/h4-8,10-11,13-16,18 ,28H,9,12,17H2,1-3H3,(H,3 2,33)/t28-/m0/s1; GRBTZWPTEUUFTN-NDEPHWFRSA-N |
CC(C)(C)OC(c1c2ccccc2c(nc1c3ccc4c(c3)CCC O4)c5ccccc5)C(=O)O; CC(C)(C)O[C@@H](c1c2 ccccc2c(nc1c3ccc4c(c3)CCCO4)c5ccccc5)C(= O)O; CC(C)(C)O[CH](C(O)=O)c1c2ccccc2c(nc 1c3ccc4OCCCc4c3)c5ccccc5; CC(C)(C)O[C@H] (C(O)=O)c1c2ccccc2c(nc1c3ccc4OCCCc4c3)c5 ccccc5; c2(c(nc(c1ccccc1)c3ccccc23)c4ccc 5c(c4)CCCO5)C(OC(C)(C)C)C(O)=O |
(2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]acetic acid |
| 29247 | J3N | 1 | C20 H22 N8 O | InChI=1S/C20H22N8O/c1-2-1 5(29)27-7-3-4-14(10-27)28 -20-16(18(21)24-11-25-20) 17(26-28)13-8-12-5-6-22-1 9(12)23-9-13/h5-6,8-9,11, 14H,2-4,7,10H2,1H3,(H,22, 23)(H2,21,24,25)/t14-/m1/ s1; BSJLZNJGXVKCML-CQSZACIVSA-N |
CCC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4cc5cc[ nH]c5nc4)c(ncn3)N; CCC(=O)N1CCC[CH](C1)n 2nc(c3cnc4[nH]ccc4c3)c5c(N)ncnc25; CCC(= O)N1CCC[C@H](C1)n2nc(c3cnc4[nH]ccc4c3)c5 c(N)ncnc25; CCC(=O)N1CCCC(C1)n2c3c(c(n2) c4cc5cc[nH]c5nc4)c(ncn3)N |
1-[(3~{R})-3-[4-azanyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one |
| 29248 | J3O CHEMBL672 DB01039 ZINC000000584092 |
1 | C20 H21 Cl O4 | InChI=1S/C20H21ClO4/c1-13 (2)24-19(23)20(3,4)25-17- 11-7-15(8-12-17)18(22)14- 5-9-16(21)10-6-14/h5-13H, 1-4H3; YMTINGFKWWXKFG-UHFFFAOYSA-N |
CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc( Cl)cc2; CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(= O)c2ccc(cc2)Cl |
Fenofibrate |
| 29249 | J3P | 1 | C34 H33 N3 O4 | InChI=1S/C34H33N3O4/c1-34 (2,3)41-32(33(38)39)29-26 -13-7-8-14-27(26)30(25-19 -35-37(21-25)20-22-10-5-4 -6-11-22)36-31(29)24-15-1 6-28-23(18-24)12-9-17-40- 28/h4-8,10-11,13-16,18-19 ,21,32H,9,12,17,20H2,1-3H 3,(H,38,39)/t32-/m0/s1; OAWCHZSXBRYHKE-YTTGMZPUSA-N |
CC(C)(C)OC(c1c2ccccc2c(nc1c3ccc4c(c3)CCC O4)c5cnn(c5)Cc6ccccc6)C(=O)O; c3(c(nc(c2 cnn(Cc1ccccc1)c2)c4ccccc34)c5ccc6c(c5)CC CO6)C(OC(C)(C)C)C(=O)O; CC(C)(C)O[C@@H]( c1c2ccccc2c(nc1c3ccc4c(c3)CCCO4)c5cnn(c5 )Cc6ccccc6)C(=O)O; CC(C)(C)O[CH](C(O)=O) c1c2ccccc2c(nc1c3ccc4OCCCc4c3)c5cnn(Cc6c cccc6)c5; CC(C)(C)O[C@H](C(O)=O)c1c2cccc c2c(nc1c3ccc4OCCCc4c3)c5cnn(Cc6ccccc6)c5 |
(2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic acid |
| 29250 | J3Q CHEMBL4096039 |
1 | C21 H20 F3 N3 O4 S | InChI=1S/C21H20F3N3O4S/c1 -10-2-4-12(5-3-10)32-21-2 0(30)18(19(29)16(9-28)31- 21)27-8-15(25-26-27)11-6- 13(22)17(24)14(23)7-11/h2 -8,16,18-21,28-30H,9H2,1H 3/t16-,18+,19+,20-,21+/m1 /s1; QNVXTRRKWGDVAN-RQSWOZRGSA-N |
Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c 4cc(c(c(c4)F)F)F)O; Cc1ccc(cc1)S[C@H]2[C @@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3) c4cc(c(c(c4)F)F)F)O; Cc1ccc(S[C@@H]2O[C@ H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4 cc(F)c(F)c(F)c4)cc1; Cc1ccc(S[CH]2O[CH]( CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cc(F)c( F)c(F)c4)cc1 |
(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol |
| 29251 | J3R | 1 | C10 H10 N4 O5 | InChI=1S/C10H10N4O5/c1-13 (5-4-8(15)16)6-2-3-7(14(1 7)18)10-9(6)11-19-12-10/h 2-3H,4-5H2,1H3,(H,15,16); SPMMNZGTRNFEDD-UHFFFAOYSA-N |
CN(CCC(=O)O)c1ccc(c2c1non2)[N+](=O)[O-]; CN(CCC(O)=O)c1ccc(c2nonc12)[N+]([O-])=O |
3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid |
| 29252 | J3S ZINC000003869862 |
11 | C8 H17 N O S2 | InChI=1S/C8H17NOS2/c9-8(1 0)4-2-1-3-7(12)5-6-11/h7, 11-12H,1-6H2,(H2,9,10)/t7 -/m0/s1; VLYUGYAKYZETRF-ZETCQYMHSA-N |
NC(=O)CCCC[CH](S)CCS; NC(=O)CCCC[C@H](S) CCS; C(CCC(=O)N)C[C@@H](CCS)S; C(CCC(=O) N)CC(CCS)S; C(CCCCC(CCS)S)(N)=O |
(6S)-6,8-disulfanyloctanamide |
| 29253 | J3T | 1 | C10 H11 B N2 O4 S | InChI=1S/C10H11BN2O4S/c12 -10(13)18-5-6-1-3-7(4-2-6 )11-16-8(14)9(15)17-11/h1 -4,8,14H,5H2,(H3,12,13)/t 8-/m0/s1; OMOMPYVBIXPZLY-QMMMGPOBSA-N |
[H]/N=C(/N)\SCc1ccc(cc1)B2O[C@@H](C(=O)O 2)O; NC(=N)SCc1ccc(cc1)B2O[C@H](O)C(=O)O 2; B1(OC(C(=O)O1)O)c2ccc(cc2)CSC(=N)N; N C(=N)SCc1ccc(cc1)B2O[CH](O)C(=O)O2 |
[4-[(4~{S})-4-oxidanyl-5-oxidanylidene-1,3,2-dioxaborolan-2-yl]phenyl]methyl carbamimidothioate |
| 29254 | J3U | 4 | C16 H20 O4 | InChI=1S/C16H20O4/c1-2-3- 4-5-6-7-8-11-14(17)15(18) 12-9-10-13-16(19)20/h2,7- 8,14-15,17-18H,1,9-13H2,( H,19,20)/b8-7+/t14-,15+/m 1/s1; JBBDMFIFQBMXHD-PEGRTIRESA-N |
O[C@@H](CCCCC(O)=O)[C@H](O)C/C=C/C#CC#CC =C; C=CC#CC#CC=CCC(C(CCCCC(=O)O)O)O; O[C H](CCCCC(O)=O)[CH](O)CC=CC#CC#CC=C; C=CC #CC#C/C=C/C[C@H]([C@H](CCCCC(=O)O)O)O |
(6S,7R,9E)-6,7-bis(oxidanyl)hexadeca-9,15-dien-11,13-diynoic acid |
| 29255 | J3V CHEMBL4290468 |
4 | C14 H11 F3 N4 O6 S | InChI=1S/C14H11F3N4O6S/c1 5-14(16,17)7-1-3-8(4-2-7) 19-13(23)20-10-5-9(28(18, 26)27)6-11(12(10)22)21(24 )25/h1-6,22H,(H2,18,26,27 )(H2,19,20,23); QAQNAMKVJZAGRL-UHFFFAOYSA-N |
c1cc(C(F)(F)F)ccc1NC(Nc2c(c(cc(c2)S(=O)( =O)N)N(=O)=O)O)=O; c1cc(ccc1C(F)(F)F)NC( =O)Nc2cc(cc(c2O)N(=O)=O)S(=O)(=O)N; N[S] (=O)(=O)c1cc(NC(=O)Nc2ccc(cc2)C(F)(F)F)c (O)c(c1)[N](=O)=O |
4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide |
| 29256 | J3W | 2 | C40 H53 N5 O6 S | InChI=1S/C40H53N5O6S/c1-2 7(2)33-35(46)41-22-8-7-11 -28-13-15-29(16-14-28)25- 40(50,37(48)42-33)21-10-2 3-45(44-36(47)34(39(3,4)5 )43-38(49)51-6)26-30-17-1 9-31(20-18-30)32-12-9-24- 52-32/h7-9,12-20,24,27,33 -34,50H,10-11,21-23,25-26 H2,1-6H3,(H,41,46)(H,42,4 8)(H,43,49)(H,44,47)/b8-7 -/t33-,34+,40+/m0/s1; NERZJFGHXSDKOR-SDGWMEQNSA-N |
CC(C)C1C(=O)NCC=CCc2ccc(cc2)CC(C(=O)N1)( CCCN(Cc3ccc(cc3)c4cccs4)NC(=O)C(C(C)(C)C )NC(=O)OC)O; COC(=O)N[C@H](C(=O)NN(CCC[C @@]1(O)Cc2ccc(C\C=C/CNC(=O)[C@@H](NC1=O) C(C)C)cc2)Cc3ccc(cc3)c4sccc4)C(C)(C)C; C C(C)[C@H]1C(=O)NC/C=C\Cc2ccc(cc2)C[C@@]( C(=O)N1)(CCCN(Cc3ccc(cc3)c4cccs4)NC(=O)[ C@H](C(C)(C)C)NC(=O)OC)O; COC(=O)N[CH](C (=O)NN(CCC[C]1(O)Cc2ccc(CC=CCNC(=O)[CH]( NC1=O)C(C)C)cc2)Cc3ccc(cc3)c4sccc4)C(C)( C)C |
methyl ~{N}-[(2~{S})-3,3-dimethyl-1-[2-[3-[(3~{R},6~{S},10~{Z})-3-oxidanyl-4,7-bis(oxidanylidene)-6-propan-2-yl-5,8-diazabicyclo[11.2.2]heptadeca-1(16),10,13(17),14-tetraen-3-yl]propyl]-2-[(4-thiophen-2-ylphenyl)methyl]hydrazinyl]-1-oxidanylidene-butan-2-yl]carbamate |
| 29257 | J3X CHEMBL5072533 |
1 | C14 H16 Br Cl N2 O3 S | InChI=1S/C14H16BrClN2O3S/ c15-11-2-1-10(21-11)8-18- 13(20)9-22-14(18)3-5-17(6 -4-14)12(19)7-16/h1-2H,3- 9H2; BECZFXLAINPVEW-UHFFFAOYSA-N |
ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3oc(Br)cc3 ; c1cc(oc1CN2C(=O)CSC23CCN(CC3)C(=O)CCl) Br |
4-((5-bromofuran-2-yl)methyl)-8-(2-chloroacetyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one |
| 29258 | J3Y CHEMBL4437605 |
1 | C23 H24 F N7 O2 | InChI=1S/C23H24FN7O2/c1-1 4-11-21(29-28-14)31-13-18 (23(32)30-7-9-33-10-8-30) 17-4-6-20(27-22(17)31)26- 15(2)19-5-3-16(24)12-25-1 9/h3-6,11-13,15H,7-10H2,1 -2H3,(H,26,27)(H,28,29)/t 15-/m0/s1; UYIANZRYPSGDFM-HNNXBMFYSA-N |
C[C@H](Nc1ccc2c(cn(c3cc(C)[nH]n3)c2n1)C( =O)N4CCOCC4)c5ccc(F)cn5; C[CH](Nc1ccc2c( cn(c3cc(C)[nH]n3)c2n1)C(=O)N4CCOCC4)c5cc c(F)cn5; Cc1cc(n[nH]1)n2cc(c3c2nc(cc3)NC (C)c4ccc(cn4)F)C(=O)N5CCOCC5; c1(nc3c(cc 1)c(cn3c2cc(C)nn2)C(N4CCOCC4)=O)NC(C)c5n cc(cc5)F; Cc1cc(n[nH]1)n2cc(c3c2nc(cc3)N [C@@H](C)c4ccc(cn4)F)C(=O)N5CCOCC5 |
[6-{[(1S)-1-(5-fluoropyridin-2-yl)ethyl]amino}-1-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl](morpholin-4-yl)methanone |
| 29259 | J3Z CHEMBL1405 DB00655 ZINC000013509425 |
9 | C18 H22 O2 | InChI=1S/C18H22O2/c1-18-9 -8-14-13-5-3-12(19)10-11( 13)2-4-15(14)16(18)6-7-17 (18)20/h3,5,10,14-16,19H, 2,4,6-9H2,1H3/t14-,15-,16 +,18+/m1/s1; DNXHEGUUPJUMQT-CBZIJGRNSA-N |
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1 CCC2=O)O; C[C@]12CC[C@H]3[C@@H](CCc4cc(O )ccc34)[C@@H]1CCC2=O; C[C]12CC[CH]3[CH]( CCc4cc(O)ccc34)[CH]1CCC2=O; CC12CCC3c4cc c(cc4CCC3C1CCC2=O)O |
(9beta,13alpha)-3-hydroxyestra-1,3,5(10)-trien-17-one; Estrone |
| 29260 | J40 | 18 | C39 H68 O16 P2 | InChI=1S/C39H68O16P2/c1-3 -5-7-9-11-13-15-16-18-20- 22-24-26-28-33(41)53-31(2 9-51-32(40)27-25-23-21-19 -17-14-12-10-8-6-4-2)30-5 2-57(49,50)55-39-36(44)34 (42)38(35(43)37(39)45)54- 56(46,47)48/h3,5,9,11,15- 16,20,22,31,34-39,42-45H, 4,6-8,10,12-14,17-19,21,2 3-30H2,1-2H3,(H,49,50)(H2 ,46,47,48)/b5-3?,11-9?,16 -15+,22-20+/t31-,34-,35+, 36-,37-,38+,39+/m1/s1; KFDYJTVTHSTWNE-UDQXHECVSA-N |
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[ C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)= O)[C@H](O)[C@H]1O)OC(=O)CCC/C=C/C/C=C/C\ C=C/C\C=C/C; CCCCCCCCCCCCCC(=O)OCC(COP(= O)(O)OC1C(C(C(C(C1O)O)OP(=O)(O)O)O)O)OC( =O)CCCC=CCC=CCC=CCC=CC; CCCCCCCCCCCCCC(= O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C @H]([C@H]1O)O)OP(=O)(O)O)O)O)OC(=O)CCC/C =C/C/C=C/CC=CCC=CC; CCCCCCCCCCCCCC(=O)OC [CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH ](O[P](O)(O)=O)[CH](O)[CH]1O)OC(=O)CCCC= CCC=CCC=CCC=CC |
[(2R)-1-[oxidanyl-[(2R,3R,5S,6R)-2,3,5,6-tetrakis(oxidanyl)-4-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-3-tetradecanoyloxy-propan-2-yl] (5E,8E)-hexadeca-5,8,11,14-tetraenoate |
| 29261 | J41 CHEMBL4859703 ZINC000002497535 |
1 | C19 H15 N3 O | InChI=1S/C19H15N3O/c1-13- 12-16(23)22-19(20-13)17(1 4-8-4-2-5-9-14)18(21-22)1 5-10-6-3-7-11-15/h2-12,20 H,1H3; BMPPFRFXVLJIEW-UHFFFAOYSA-N |
CC1=CC(=O)n2c(c(c(n2)c3ccccc3)c4ccccc4)N 1; c4cccc(c3c1n(C(C=C(N1)C)=O)nc3c2ccccc 2)c4; CC1=CC(=O)n2nc(c3ccccc3)c(c4ccccc4 )c2N1 |
5-methyl-2,3-diphenylpyrazolo[1,5-a]pyrimidin-7(4H)-one |
| 29262 | J42 CHEMBL3309681 |
1 | C58 H97 Br N8 O24 S | InChI=1S/C58H97BrN8O24S/c 59-43-8-9-44(63-56(76)62- 13-4-3-5-45(54(72)73)64-5 7(77)65-46(55(74)75)10-11 -52(70)71)48(41-43)91-18- 15-61-51(69)12-16-79-19-2 1-81-23-25-83-27-29-85-31 -33-87-35-37-89-39-40-90- 38-36-88-34-32-86-30-28-8 4-26-24-82-22-20-80-17-14 -60-50(68)7-2-1-6-49-53-4 7(42-92-49)66-58(78)67-53 /h8-9,41,45-47,49,53H,1-7 ,10-40,42H2,(H,60,68)(H,6 1,69)(H,70,71)(H,72,73)(H ,74,75)(H2,62,63,76)(H2,6 4,65,77)(H2,66,67,78)/t45 -,46-,47-,49-,53-/m0/s1; GEHJWUZNJRAVQB-HJXABITDSA-N |
c1cc(c(cc1Br)OCCNC(=O)CCOCCOCCOCCOCCOCCO CCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC2C3C(CS2) NC(=O)N3)NC(=O)NCCCCC(C(=O)O)NC(=O)NC(CC C(=O)O)C(=O)O; c1cc(c(cc1Br)OCCNC(=O)CCO CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O )CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)NC( =O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC( =O)O)C(=O)O; OC(=O)CC[CH](NC(=O)N[CH](CC CCNC(=O)Nc1ccc(Br)cc1OCCNC(=O)CCOCCOCCOC COCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C H]2SC[CH]3NC(=O)N[CH]23)C(O)=O)C(O)=O; O C(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1 ccc(Br)cc1OCCNC(=O)CCOCCOCCOCCOCCOCCOCCO CCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[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)Nc3ccc(Br)cc3 OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC COCCOCCNC(=O)CCCCC1SCC2NC(=O)NC12)CCC(=O )O |
|
| 29263 | J43 CHEMBL1233721 ZINC000058639013 |
1 | C12 H11 Cl N4 O3 S2 | InChI=1S/C12H11ClN4O3S2/c 1-21-12-16-10(13)9(6-18)1 1(17-12)15-7-2-4-8(5-3-7) 22(14,19)20/h2-6H,1H3,(H2 ,14,19,20)(H,15,16,17); KJYFMIWARJDIAU-UHFFFAOYSA-N |
CSc1nc(Cl)c(C=O)c(Nc2ccc(cc2)[S](N)(=O)= O)n1; O=S(=O)(N)c2ccc(Nc1nc(SC)nc(Cl)c1C =O)cc2; CSc1nc(c(c(n1)Cl)C=O)Nc2ccc(cc2) S(=O)(=O)N |
4-{[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}benzenesulfonamide; 4-[N-(6-chloro-5-formyl-2-methylthiopyrimidin-4-yl)amino]benzenesulfonamide |
| 29264 | J45 CHEMBL1233722 ZINC000058638735 |
1 | C10 H8 Cl N5 O4 S | InChI=1S/C10H8ClN5O4S/c11 -9-8(16(17)18)10(14-5-13- 9)15-6-1-3-7(4-2-6)21(12, 19)20/h1-5H,(H2,12,19,20) (H,13,14,15); DCTSAUVMCCOZNV-UHFFFAOYSA-N |
N[S](=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+]([O-] )=O)cc1; c1cc(ccc1Nc2c(c(ncn2)Cl)[N+](=O )[O-])S(=O)(=O)N; O=S(=O)(N)c1ccc(cc1)Nc 2ncnc(Cl)c2[N+]([O-])=O |
4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesulfonamide |
| 29265 | J46 CHEMBL1598912 ZINC000000710981 |
4 | C20 H16 Br2 N2 O3 S | InChI=1S/C20H16Br2N2O3S/c 21-16-7-9-17(10-8-16)24-2 0(25)15-6-11-18(22)19(12- 15)28(26,27)23-13-14-4-2- 1-3-5-14/h1-12,23H,13H2,( H,24,25); SWKAVEUTKGKHSR-UHFFFAOYSA-N |
Brc1ccc(NC(=O)c2ccc(Br)c(c2)[S](=O)(=O)N Cc3ccccc3)cc1; c1ccc(cc1)CNS(=O)(=O)c2cc (ccc2Br)C(=O)Nc3ccc(cc3)Br |
4-bromanyl-N-(4-bromophenyl)-3-[(phenylmethyl)sulfamoyl]benzamide |
| 29266 | J47 ZINC000221482715 |
10 | C13 H7 Br Cl N O2 | InChI=1S/C13H7BrClNO2/c14 -9-1-3-12(8(5-9)7-16)18-1 3-4-2-10(15)6-11(13)17/h1 -6,17H; FSWFNCWMADYOIM-UHFFFAOYSA-N |
c1cc(c(cc1Cl)O)Oc2ccc(cc2C#N)Br; Brc2cc( C#N)c(Oc1ccc(Cl)cc1O)cc2; Oc1cc(Cl)ccc1O c2ccc(Br)cc2C#N |
5-bromo-2-(4-chloro-2-hydroxyphenoxy)benzonitrile |
| 29267 | J48 | 0 | C26 H26 N7 O4 | InChI=1S/C26H25N7O4/c34-2 5-32-21-11-7-17-5-9-19(28 -23(17)30-21)15-27-16-20- 10-6-18-8-12-22(31-24(18) 29-20)33-26(35)37-14-4-2- 1-3-13-36-25/h1-2,5-12,27 H,3-4,13-16H2,(H,28,30,32 ,34)(H,29,31,33,35)/p+1/b 2-1+; GBOMGPRBHPRGNP-OWOJBTEDSA-O |
O=C1Nc2ccc3ccc(C[NH2+]Cc4ccc5ccc(NC(=O)O CCC=CCCO1)nc5n4)nc3n2; c1cc2nc3c1ccc(n3) NC(=O)OCC/C=C/CCOC(=O)Nc4ccc5ccc(nc5n4)C [NH2+]C2; O=C1Nc2ccc3ccc(C[NH2+]Cc4ccc5c cc(NC(=O)OCC\C=C\CCO1)nc5n4)nc3n2; c1cc2 nc3c1ccc(n3)NC(=O)OCCC=CCCOC(=O)Nc4ccc5c cc(nc5n4)C[NH2+]C2 |
CMBL3a |
| 29268 | J49 | 8 | C17 H18 N6 O7 | InChI=1S/C17H18N6O7/c18-1 3-12(15(27)20-7-19-13)23- 17(30)21-9-3-1-8(2-4-9)14 (26)22-10(16(28)29)5-6-11 (24)25/h1-4,7,10H,5-6H2,( H,22,26)(H,24,25)(H,28,29 )(H2,21,23,30)(H3,18,19,2 0,27)/t10-/m0/s1; OUMOQELZARCDHX-JTQLQIEISA-N |
c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)N c2c(ncnc2O)N; Nc1ncnc(O)c1NC(=O)Nc2ccc(c c2)C(=O)N[CH](CCC(O)=O)C(O)=O; c1cc(ccc1 C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)Nc2c( ncnc2O)N; Nc1ncnc(O)c1NC(=O)Nc2ccc(cc2)C (=O)N[C@@H](CCC(O)=O)C(O)=O |
(2S)-2-[[4-[(4-azanyl-6-oxidanyl-pyrimidin-5-yl)carbamoylamino]phenyl]carbonylamino]pentanedioic acid; (4-(3-(4-amino-6-hydroxypyrimidin-5-yl)ureido)benzoyl)-L-glutamic acid |
| 29269 | J4A CHEMBL4560666 |
1 | C24 H24 N4 O2 | InChI=1S/C24H24N4O2/c1-16 -20(17-10-12-19(29)13-11- 17)24(30)28-23(25-16)22(2 7-14-6-3-7-15-27)21(26-28 )18-8-4-2-5-9-18/h2,4-5,8 -13,25,29H,3,6-7,14-15H2, 1H3; JDHPOXNOROPDTE-UHFFFAOYSA-N |
c5(ccc(C3=C(Nc2c(c(c1ccccc1)nn2C3=O)N4CC CCC4)C)cc5)O; CC1=C(C(=O)n2c(c(c(n2)c3cc ccc3)N4CCCCC4)N1)c5ccc(cc5)O; CC1=C(C(=O )n2nc(c3ccccc3)c(N4CCCCC4)c2N1)c5ccc(O)c c5 |
6-(4-hydroxyphenyl)-5-methyl-2-phenyl-3-(piperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one |
| 29270 | J4B ZINC000043206986 |
1 | C18 H18 F2 N2 O4 | InChI=1S/C18H18F2N2O4/c1- 3-13-9(2)15(23)5-4-14(13) 17(25)21-22-18(26)16(24)1 0-6-11(19)8-12(20)7-10/h4 -8,16,23-24H,3H2,1-2H3,(H ,21,25)(H,22,26)/t16-/m0/ s1; SSNAPUUWBPZGOY-INIZCTEOSA-N |
CCc1c(c(ccc1C(=O)NNC(=O)C(c2cc(cc(c2)F)F )O)O)C; CCc1c(C)c(O)ccc1C(=O)NNC(=O)[CH] (O)c2cc(F)cc(F)c2; CCc1c(C)c(O)ccc1C(=O) NNC(=O)[C@@H](O)c2cc(F)cc(F)c2; CCc1c(c( ccc1C(=O)NNC(=O)[C@H](c2cc(cc(c2)F)F)O)O )C |
~{N}'-[(2~{S})-2-[3,5-bis(fluoranyl)phenyl]-2-oxidanyl-ethanoyl]-2-ethyl-3-methyl-4-oxidanyl-benzohydrazide |
| 29271 | J4C CHEMBL5093943 |
2 | C26 H24 Cl2 N6 O7 | InChI=1S/C26H24Cl2N6O7/c1 -32-20-21(33(2)26(41)34(2 3(20)38)12-13-3-8-16(27)1 7(28)11-13)31-25(32)29-15 -6-4-14(5-7-15)22(37)30-1 8(24(39)40)9-10-19(35)36/ h3-8,11,18H,9-10,12H2,1-2 H3,(H,29,31)(H,30,37)(H,3 5,36)(H,39,40)/t18-/m0/s1; VGQGEPKBLLWTIL-SFHVURJKSA-N |
Cn1c2c(nc1Nc3ccc(cc3)C(=O)NC(CCC(=O)O)C( =O)O)N(C(=O)N(C2=O)Cc4ccc(c(c4)Cl)Cl)C; Cn1c2c(nc1Nc3ccc(cc3)C(=O)N[C@@H](CCC(=O )O)C(=O)O)N(C(=O)N(C2=O)Cc4ccc(c(c4)Cl)C l)C; CN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c3 n(C)c(Nc4ccc(cc4)C(=O)N[CH](CCC(O)=O)C(O )=O)nc13; CN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C( =O)c3n(C)c(Nc4ccc(cc4)C(=O)N[C@@H](CCC(O )=O)C(O)=O)nc13 |
(2S)-2-[[4-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]amino]phenyl]carbonylamino]pentanedioic acid; (4-((1-(3,4-dichlorobenzyl)-3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)amino)benzoyl)-L-glutamic acid |
| 29272 | J4D | 4 | C13 H5 F5 N4 O8 S | InChI=1S/C13H5F5N4O8S/c14 -6-7(15)9(17)11(10(18)8(6 )16)20-13(24)19-4-1-3(31( 29,30)22(27)28)2-5(12(4)2 3)21(25)26/h1-2,23H,(H2,1 9,20,24); MOCQKRDJRULJNL-UHFFFAOYSA-N |
O=S(=O)([N+]([O-])=O)c1cc(c(O)c(NC(=O)Nc 2c(F)c(F)c(F)c(F)c2F)c1)[N+]([O-])=O; Oc 1c(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc(cc1[N +]([O-])=O)[S](=O)(=O)[N+]([O-])=O; c1c( cc(c(c1NC(=O)Nc2c(c(c(c(c2F)F)F)F)F)O)[N +](=O)[O-])S(=O)(=O)[N+](=O)[O-] |
N-[2-hydroxy-3-nitro-5-(nitrosulfonyl)phenyl]-N'-(pentafluorophenyl)urea |
| 29273 | J4E CHEMBL4101888 |
1 | C21 H22 F N3 O4 S | InChI=1S/C21H22FN3O4S/c1- 12-2-8-15(9-3-12)30-21-20 (28)18(19(27)17(11-26)29- 21)25-10-16(23-24-25)13-4 -6-14(22)7-5-13/h2-10,17- 21,26-28H,11H2,1H3/t17-,1 8+,19+,20-,21+/m1/s1; LEJGTTBPRKJROI-IFLJBQAJSA-N |
Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]( [C@H]2O)n3cc(nn3)c4ccc(F)cc4)cc1; Cc1ccc (cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4ccc(c c4)F)O; Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH ]([CH]2O)n3cc(nn3)c4ccc(F)cc4)cc1; Cc1cc c(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2 )CO)O)n3cc(nn3)c4ccc(cc4)F)O |
(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol |
| 29274 | J4F CHEMBL5090659 |
2 | C24 H23 Cl N8 O4 | InChI=1S/C24H23ClN8O4/c1- 12-9-18(28-17(26-12)7-8-1 9(34)35)29-23-30-21-20(31 (23)2)22(36)33(24(37)32(2 1)3)11-13-10-14-15(25)5-4 -6-16(14)27-13/h4-6,9-10, 27H,7-8,11H2,1-3H3,(H,34, 35)(H,26,28,29,30); ILEKCBRCJDWEIR-UHFFFAOYSA-N |
Cc1cc(nc(n1)CCC(=O)O)Nc2nc3c(n2C)C(=O)N( C(=O)N3C)Cc4cc5c([nH]4)cccc5Cl; CN1C(=O) N(Cc2[nH]c3cccc(Cl)c3c2)C(=O)c4n(C)c(Nc5 cc(C)nc(CCC(O)=O)n5)nc14 |
3-[4-[[1-[(4-chloranyl-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]amino]-6-methyl-pyrimidin-2-yl]propanoic acid; 3-(4-((1-((4-chloro-1H-indol-2-yl)methyl)-3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)amino)-6-methylpyrimidin-2-yl)propanoic acid |
| 29275 | J4G | 1 | C15 H22 N7 O9 P | InChI=1S/C15H22N7O9P/c16- 6(1-2-8(23)24)14(26)21-9- 7(3-30-32(27,28)29)31-15( 11(9)25)22-5-20-10-12(17) 18-4-19-13(10)22/h4-7,9,1 1,15,25H,1-3,16H2,(H,21,2 6)(H,23,24)(H2,17,18,19)( H2,27,28,29)/t6-,7+,9+,11 +,15+/m0/s1; SDRBGGWQNQDMBH-HQMNMZSFSA-N |
NC(C(NC3C(C(n2c1c(c(ncn1)N)nc2)OC3COP(O) (=O)O)O)=O)CCC(O)=O; N[C@@H](CCC(O)=O)C( =O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P]( O)(O)=O)n2cnc3c(N)ncnc23; c1nc(c2c(n1)n( cn2)C3C(C(C(O3)COP(=O)(O)O)NC(=O)C(CCC(= O)O)N)O)N; N[CH](CCC(O)=O)C(=O)N[CH]1[CH ](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(N)n cnc23; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C @@H]([C@H](O3)COP(=O)(O)O)NC(=O)[C@H](CC C(=O)O)N)O)N |
3'-deoxy-3'-[(L-alpha-glutamyl)amino]adenosine 5'-(dihydrogen phosphate) |
| 29276 | J4H | 0 | C26 H29 N8 O4 | InChI=1S/C26H28N8O4/c35-2 5-33-21-9-5-17-3-7-19(29- 23(17)31-21)15-28-16-20-8 -4-18-6-10-22(32-24(18)30 -20)34-26(36)38-14-2-12-2 7-11-1-13-37-25/h3-10,27- 28H,1-2,11-16H2,(H,29,31, 33,35)(H,30,32,34,36)/p+1; XPQLVLKMYDQLQU-UHFFFAOYSA-O |
c1cc2nc3c1ccc(n3)NC(=O)OCCCNCCCOC(=O)Nc4 ccc5ccc(nc5n4)C[NH2+]C2; O=C1Nc2ccc3ccc( C[NH2+]Cc4ccc5ccc(NC(=O)OCCCNCCCO1)nc5n4 )nc3n2 |
CMBL4 |
| 29277 | J4I | 4 | C18 H19 N3 O3 S | InChI=1S/C18H19N3O3S/c1-9 -10(2)17(22-4)11(3)19-14( 9)7-25-18-20-12-5-15-16(2 4-8-23-15)6-13(12)21-18/h 5-6H,7-8H2,1-4H3,(H,20,21 ); WCDJVYBGDYQGOC-UHFFFAOYSA-N |
Cc1c(C)c(OC)c(C)nc1CSc1[NH]c2cc3OCOc3cc2 n1; Cc1c(c(c(nc1CSc2[nH]c3cc4c(cc3n2)OCO 4)C)OC)C; COc1c(C)nc(CSc2[nH]c3cc4OCOc4c c3n2)c(C)c1C |
6-{[(5-methoxy-3,4,6-trimethylpyridin-2-yl)methyl]sulfanyl}-2H,5H-[1,3]dioxolo[4,5-f]benzimidazole |
| 29278 | J4J CHEMBL3727969 ZINC000000079219 |
16 | C8 H9 N3 O3 S | InChI=1S/C8H9N3O3S/c9-10- 8(12)5-15-7-4-2-1-3-6(7)1 1(13)14/h1-4H,5,9H2,(H,10 ,12); CZXFCCXLFQCYBK-UHFFFAOYSA-N |
O=[N+](c1ccccc1SCC(NN)=O)[O-]; NNC(=O)CS c1ccccc1[N+]([O-])=O; c1ccc(c(c1)[N+](=O )[O-])SCC(=O)NN |
2-[(2-nitrophenyl)sulfanyl]acetohydrazide |
| 29279 | J4K CHEMBL1427817 ZINC000004728044 |
1 | C8 H7 Cl N4 O | InChI=1S/C8H7ClN4O/c9-6-1 -3-7(4-2-6)14-5-8-10-12-1 3-11-8/h1-4H,5H2,(H,10,11 ,12,13); LAEFYQOLGWVFTE-UHFFFAOYSA-N |
Clc1ccc(OCc2[nH]nnn2)cc1; c1cc(ccc1OCc2[ nH]nnn2)Cl |
5-[(4-chloranylphenoxy)methyl]-1H-1,2,3,4-tetrazole |
| 29280 | J4L CHEMBL5077748 |
2 | C20 H23 Cl2 N5 O3 | InChI=1S/C20H23Cl2N5O3/c1 -25-16-17(24-19(25)23-12- 4-6-13(28)7-5-12)26(2)20( 30)27(18(16)29)10-11-3-8- 14(21)15(22)9-11/h3,8-9,1 2-13,28H,4-7,10H2,1-2H3,( H,23,24)/t12-,13-; AZJJYZNRPSOHRZ-JOCQHMNTSA-N |
CN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c3n(C)c (N[C@@H]4CC[C@@H](O)CC4)nc13; Cn1c2c(nc1 NC3CCC(CC3)O)N(C(=O)N(C2=O)Cc4ccc(c(c4)C l)Cl)C; CN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O )c3n(C)c(N[CH]4CC[CH](O)CC4)nc13 |
1-(3,4-dichlorobenzyl)-8-(((1R,4R)-4-hydroxycyclohexyl)amino)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione |
| 29281 | J4M CHEMBL4562879 |
1 | C18 H16 F2 N6 | InChI=1S/C18H16F2N6/c1-10 -7-15(24-23-10)16-9-21-18 -6-5-17(25-26(16)18)22-11 (2)13-4-3-12(19)8-14(13)2 0/h3-9,11H,1-2H3,(H,22,25 )(H,23,24)/t11-/m0/s1; SMKJDFHRUWJNRS-NSHDSACASA-N |
C[CH](Nc1ccc2ncc(n2n1)c3cc(C)[nH]n3)c4cc c(F)cc4F; C[C@H](Nc1ccc2ncc(n2n1)c3cc(C) [nH]n3)c4ccc(F)cc4F; Cc1cc(n[nH]1)c2cnc3 n2nc(cc3)NC(C)c4ccc(cc4F)F; Cc1cc(n[nH]1 )c2cnc3n2nc(cc3)N[C@@H](C)c4ccc(cc4F)F; c4(NC(c1ccc(cc1F)F)C)ccc2n(c(cn2)c3cc(C) nn3)n4 |
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-amine |
| 29282 | J4N CHEMBL4068730 |
1 | C21 H21 F2 N3 O4 S | InChI=1S/C21H21F2N3O4S/c1 -11-2-4-15(5-3-11)31-21-2 0(29)18(19(28)17(10-27)30 -21)26-9-16(24-25-26)12-6 -13(22)8-14(23)7-12/h2-9, 17-21,27-29H,10H2,1H3/t17 -,18+,19+,20-,21+/m1/s1; QACLTXLGBFUVST-IFLJBQAJSA-N |
Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]( [C@H]2O)n3cc(nn3)c4cc(F)cc(F)c4)cc1; Cc1 ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4cc (cc(c4)F)F)O; Cc1ccc(cc1)S[C@H]2[C@@H]([ C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4cc(c c(c4)F)F)O; Cc1ccc(S[CH]2O[CH](CO)[CH](O )[CH]([CH]2O)n3cc(nn3)c4cc(F)cc(F)c4)cc1 |
(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol |
| 29283 | J4O | 1 | C20 H24 N4 O2 | InChI=1S/C20H24N4O2/c1-4- 15-18(13(3)25)12(2)21-19( 15)20-22-16-6-5-14(11-17( 16)23-20)24-7-9-26-10-8-2 4/h5-6,11,21H,4,7-10H2,1- 3H3,(H,22,23); XCAUFVVDUWDEEF-UHFFFAOYSA-N |
CCc1c([nH]c(C)c1C(C)=O)c2[nH]c3cc(ccc3n2 )N4CCOCC4; CCc1c(c([nH]c1c2[nH]c3cc(ccc3 n2)N4CCOCC4)C)C(=O)C |
1-[4-ethyl-2-methyl-5-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-pyrrol-3-yl]ethanone |
| 29284 | J4P | 1 | C21 H21 F3 N2 O3 | InChI=1S/C21H21F3N2O3/c22 -16-10-15(11-17(23)19(16) 24)13-5-7-14(8-6-13)20(21 (28)26-29)25-18(27)9-12-3 -1-2-4-12/h5-8,10-12,20,2 9H,1-4,9H2,(H,25,27)(H,26 ,28)/t20-/m1/s1; HNDYSIVAWBSELI-HXUWFJFHSA-N |
ONC(=O)[C@H](NC(=O)CC1CCCC1)c2ccc(cc2)c3 cc(F)c(F)c(F)c3; c1cc(ccc1c2cc(c(c(c2)F) F)F)C(C(=O)NO)NC(=O)CC3CCCC3; N(C(c1ccc( cc1)c2cc(c(c(c2)F)F)F)C(=O)NO)C(CC3CCCC3 )=O; ONC(=O)[CH](NC(=O)CC1CCCC1)c2ccc(cc 2)c3cc(F)c(F)c(F)c3; c1cc(ccc1c2cc(c(c(c 2)F)F)F)[C@H](C(=O)NO)NC(=O)CC3CCCC3 |
(2R)-2-[(cyclopentylacetyl)amino]-N-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide |
| 29285 | J4Q ZINC000096447797 |
8 | C8 H9 N3 O2 S2 | InChI=1S/C8H9N3O2S2/c1-15 (12,13)8-9-2-3-11(8)4-7-5 -14-6-10-7/h2-3,5-6H,4H2, 1H3; DWPGGNJRLYKHCD-UHFFFAOYSA-N |
C[S](=O)(=O)c1nccn1Cc2cscn2; CS(=O)(=O)c 1nccn1Cc2cscn2 |
4-[(2-methylsulfonylimidazol-1-yl)methyl]-1,3-thiazole |
| 29286 | J4R CHEMBL5195019 |
1 | C23 H27 N7 O | InChI=1S/C23H27N7O/c1-14- 20(15(2)31)21(16-12-24-29 (4)13-16)22(25-14)23-26-1 8-6-5-17(11-19(18)27-23)3 0-9-7-28(3)8-10-30/h5-6,1 1-13,25H,7-10H2,1-4H3,(H, 26,27); RWHIEFHJMQOKMA-UHFFFAOYSA-N |
CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4[nH]c(C)c (C(C)=O)c4c5cnn(C)c5; Cc1c(c(c([nH]1)c2[ nH]c3cc(ccc3n2)N4CCN(CC4)C)c5cnn(c5)C)C( =O)C |
1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-(1-methylpyrazol-4-yl)-1H-pyrrol-3-yl]ethanone |
| 29287 | J4S | 1 | C19 H17 F3 N2 O3 | InChI=1S/C19H17F3N2O3/c20 -14-8-13(9-15(21)17(14)22 )11-3-5-12(6-4-11)18(19(2 6)24-27)23-16(25)7-10-1-2 -10/h3-6,8-10,18,27H,1-2, 7H2,(H,23,25)(H,24,26)/t1 8-/m1/s1; NTFRXTZRHZAHBL-GOSISDBHSA-N |
ONC(=O)[C@H](NC(=O)CC1CC1)c2ccc(cc2)c3cc (F)c(F)c(F)c3; ONC(=O)[CH](NC(=O)CC1CC1) c2ccc(cc2)c3cc(F)c(F)c(F)c3; c1cc(ccc1c2 cc(c(c(c2)F)F)F)C(C(=O)NO)NC(=O)CC3CC3; c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO )NC(=O)CC3CC3; N(C(C(=O)NO)c1ccc(cc1)c2c c(c(c(c2)F)F)F)C(CC3CC3)=O |
(2R)-2-[(cyclopropylacetyl)amino]-N-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide |
| 29288 | J4T | 0 | C20 H29 N6 O9 P | InChI=1S/C20H29N6O9P/c1-1 9(2)7-11(20(3,4)26(19)30) 8-24-9-12(22-23-24)15-16( 28)13(10-34-36(31,32)33)3 5-17(15)25-6-5-14(27)21-1 8(25)29/h5-7,9,13,15-17,2 8,30H,8,10H2,1-4H3,(H,21, 27,29)(H2,31,32,33)/t13-, 15-,16-,17-/m1/s1; PFKJUQRURFIYIT-MWQQHZPXSA-N |
CC1(C=C(C(N1O)(C)C)Cn2cc(nn2)[C@@H]3[C@@ H]([C@H](O[C@H]3N4C=CC(=O)NC4=O)COP(=O)( O)O)O)C; CC1(C)C=C(Cn2cc(nn2)[CH]3[CH](O )[CH](CO[P](O)(O)=O)O[CH]3N4C=CC(=O)NC4= O)C(C)(C)N1O; CC1(C)C=C(Cn2cc(nn2)[C@@H] 3[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]3N4C =CC(=O)NC4=O)C(C)(C)N1O; CC1(C=C(C(N1O)( C)C)Cn2cc(nn2)C3C(C(OC3N4C=CC(=O)NC4=O)C OP(=O)(O)O)O)C |
[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-4-[1-[(2,2,5,5-tetramethyl-1-oxidanyl-pyrrol-3-yl)methyl]-1,2,3-triazol-4-yl]oxolan-2-yl]methyl dihydrogen phosphate |
| 29289 | J4U | 12 | C56 H92 O25 | InChI=1S/C56H92O25/c1-24- 7-13-56(74-21-24)25(2)37- 32(81-56)16-31-29-6-5-27- 15-28(8-11-54(27,3)30(29) 9-12-55(31,37)4)71-14-10- 26(22-72-50-46(69)42(65)4 8(35(19-59)77-50)79-52-44 (67)40(63)38(61)33(17-57) 75-52)23-73-51-47(70)43(6 6)49(36(20-60)78-51)80-53 -45(68)41(64)39(62)34(18- 58)76-53/h5,24-26,28-53,5 7-70H,6-23H2,1-4H3/t24-,2 5-,26-,28+,29+,30+,31-,32 +,33-,34-,35-,36+,37+,38- ,39-,40+,41+,42-,43-,44+, 45-,46-,47+,48-,49+,50-,5 1-,52+,53+,54+,55+,56-/m1 /s1; LKBFXDNKNZXHHW-RFRGGUJUSA-N |
C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@@H]4[C@H ]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C) [C@H]3[C@H]2C)OCC[C@H](CO[C@@H]7O[C@H](C O)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H ](O)[C@@H]8O)[C@H](O)[C@H]7O)CO[C@@H]9O[ C@@H](CO)[C@H](O[C@@H]%10O[C@H](CO)[C@@H ](O)[C@H](O)[C@H]%10O)[C@H](O)[C@@H]9O; CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC (C6)OCCC(COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8 )CO)O)O)O)O)O)COC9C(C(C(C(O9)CO)OC2C(C(C (C(O2)CO)O)O)O)O)O)C)C)C)OC1; C[C@@H]1CC [C@@]2([C@@H]([C@H]3[C@@H](O2)C[C@H]4[C@ @]3(CC[C@H]5[C@@H]4CC=C6[C@@]5(CC[C@@H]( C6)OCCC(CO[C@H]7[C@@H]([C@H]([C@@H]([C@H ](O7)CO)O[C@H]8[C@H]([C@H]([C@@H]([C@H]( O8)CO)O)O)O)O)O)CO[C@H]9[C@H]([C@H]([C@H ]([C@@H](O9)CO)O[C@H]2[C@@H]([C@H]([C@@H ]([C@H](O2)CO)O)O)O)O)O)C)C)C)OC1; C[CH] 1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC=C6C[CH]( CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C)OCC[C H](CO[CH]7O[CH](CO)[CH](O[CH]8O[CH](CO)[ CH](O)[CH](O)[CH]8O)[CH](O)[CH]7O)CO[CH] 9O[CH](CO)[CH](O[CH]%10O[CH](CO)[CH](O)[ CH](O)[CH]%10O)[CH](O)[CH]9O |
(2~{R},3~{S},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-6-[2-[[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxymethyl]-4-[(1~{R},2~{R},4~{S},5'~{R},6~{R},7~{R},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxy-butoxy]-4,5-bis(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol |
| 29290 | J4V | 13 | C25 H25 F3 N2 O3 | InChI=1S/C25H25F3N2O3/c26 -19-10-16(11-20(27)22(19) 28)14-1-3-15(4-2-14)23(25 (32)30-33)29-24(31)21-17- 6-12-5-13(8-17)9-18(21)7- 12/h1-4,10-13,17-18,21,23 ,33H,5-9H2,(H,29,31)(H,30 ,32)/t12-,13+,17-,18+,21- ,23-/m1/s1; CETVPXTYHVOGCT-YMWQUUDPSA-N |
ONC(=O)[C@H](NC(=O)C1C2CC3CC(C2)CC1C3)c4 ccc(cc4)c5cc(F)c(F)c(F)c5; ONC(=O)[CH](N C(=O)C1C2CC3CC(C2)CC1C3)c4ccc(cc4)c5cc(F )c(F)c(F)c5; C1C3CC2CC(CC1C2)C3C(NC(c4cc c(cc4)c5cc(F)c(F)c(F)c5)C(=O)NO)=O; c1cc (ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC( =O)C3C4CC5CC(C4)CC3C5; c1cc(ccc1c2cc(c(c (c2)F)F)F)C(C(=O)NO)NC(=O)C3C4CC5CC(C4)C C3C5 |
(1R,2r,3S,5R,7R)-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]tricyclo[3.3.1.1~3,7~]decane-2-carboxamide |
| 29291 | J4W ZINC000169746096 |
1 | C12 H16 B N O4 | InChI=1S/C12H16BNO4/c1-12 (2,3)18-11(15)14-9-5-4-8- 7-17-13(16)10(8)6-9/h4-6, 16H,7H2,1-3H3,(H,14,15); PHTYIDJNPFQYPQ-UHFFFAOYSA-N |
CC(C)(C)OC(=O)Nc1ccc2COB(O)c2c1; O=C(Nc1 cc2c(cc1)COB2O)OC(C)(C)C; B1(c2cc(ccc2CO 1)NC(=O)OC(C)(C)C)O |
tert-butyl (1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)carbamate |
| 29292 | J4X CHEMBL104505 ZINC000026834393 |
1 | C22 H18 N6 O | InChI=1S/C22H18N6O/c23-20 (24)15-8-7-14-11-16(21(29 )27-17-5-2-1-3-6-17)13-19 (18(14)12-15)28-22-25-9-4 -10-26-22/h1-13H,(H3,23,2 4)(H,27,29)(H,25,26,28); MMMVHDBARFPCLX-UHFFFAOYSA-N |
O=C(Nc1ccccc1)c4cc(Nc2ncccn2)c3cc(C(=[N@ H])N)ccc3c4; NC(=N)c1ccc2cc(cc(Nc3ncccn3 )c2c1)C(=O)Nc4ccccc4; c1ccc(cc1)NC(=O)c2 cc3ccc(cc3c(c2)Nc4ncccn4)C(=N)N; [H]/N=C (\c1ccc2cc(cc(c2c1)Nc3ncccn3)C(=O)Nc4ccc cc4)/N |
6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide |
| 29293 | J4Y ZINC000000059015 |
1 | C12 H13 Cl N2 O2 | InChI=1S/C12H13ClN2O2/c13 -7-11(16)14-15-12(17)10-6 -9(10)8-4-2-1-3-5-8/h1-5, 9-10H,6-7H2,(H,14,16)(H,1 5,17)/t9-,10+/m1/s1; MDZKSIJGAAFPGQ-ZJUUUORDSA-N |
ClCC(=O)NNC(=O)[C@H]1C[C@@H]1c2ccccc2; c 1ccc(cc1)[C@H]2C[C@@H]2C(=O)NNC(=O)CCl; N(NC(=O)C1C(C1)c2ccccc2)C(CCl)=O; c1ccc( cc1)C2CC2C(=O)NNC(=O)CCl; ClCC(=O)NNC(=O )[CH]1C[CH]1c2ccccc2 |
(1S,2S)-N'-(chloroacetyl)-2-phenylcyclopropane-1-carbohydrazide |
| 29294 | J4Z CHEMBL475814 DB08006 ZINC000040917822 |
1 | C20 H15 N5 | InChI=1S/C20H15N5/c1-13-8 -19(25-20(23-13)21-12-22- 25)24-18-7-6-16-9-14-4-2- 3-5-15(14)10-17(16)11-18/ h2-12,24H,1H3; OXYDLVAOXASTMW-UHFFFAOYSA-N |
Cc1cc(Nc2ccc3cc4ccccc4cc3c2)n5ncnc5n1; C c1cc(n2c(n1)ncn2)Nc3ccc4cc5ccccc5cc4c3; n4c(cc(Nc3cc2cc1ccccc1cc2cc3)n5ncnc45)C |
N-anthracen-2-yl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine |
| 29295 | J50 CHEMBL5092713 |
1 | C20 H21 Cl N2 O3 S | InChI=1S/C20H21ClN2O3S/c2 1-12-18(24)22-10-8-20(9-1 1-22)23(19(25)14-27-20)13 -16-6-7-17(26-16)15-4-2-1 -3-5-15/h1-7H,8-14H2; VQODBXUPRRJDAB-UHFFFAOYSA-N |
c1ccc(cc1)c2ccc(o2)CN3C(=O)CSC34CCN(CC4) C(=O)CCl; ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc 3oc(cc3)c4ccccc4 |
8-(2-chloroacetyl)-4-((5-phenylfuran-2-yl)methyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one |
| 29296 | J51 | 1 | C10 H11 N O3 | InChI=1S/C10H11NO3/c1-8(1 2)11-10(13)14-7-9-5-3-2-4 -6-9/h2-6H,7H2,1H3,(H,11, 12,13); IMSURJCYZMGADJ-UHFFFAOYSA-N |
CC(=O)NC(=O)OCc1ccccc1; N(C(OCc1ccccc1)= O)C(C)=O |
benzyl acetylcarbamate |
| 29297 | J52 | 1 | C4 Fe N2 Ni O2 | InChI=1S/2CN.2CO.Fe.Ni/c4 *1-2;;/q;;;+1;;; MJFCHCXJXOCHFY-UHFFFAOYSA-N |
[Ni]C#[O+].O=C=[Fe](C#N)C#N; C(#N)[Fe](= C=O)(C#N)[Ni]C#[O+] |
dicyano-(oxidaniumylidynemethylnickelio)-(oxidanylidenemethylidene)iron |
| 29298 | J53 | 1 | C33 H43 N O4 | InChI=1S/C33H43NO4/c1-3-5 -12-38-30-11-6-22(16-26(4 -2)32(36)37)17-28(30)21-3 4-31(35)27-7-9-29(10-8-27 )33-18-23-13-24(19-33)15- 25(14-23)20-33/h6-11,17,2 3-26H,3-5,12-16,18-21H2,1 -2H3,(H,34,35)(H,36,37)/t 23-,24+,25-,26-,33-/m0/s1; DEFUFGZNKMSDHW-KVJCSQNRSA-N |
CCCCOc1ccc(C[CH](CC)C(O)=O)cc1CNC(=O)c2c cc(cc2)C34CC5CC(CC(C5)C3)C4; CCCCOc1ccc( C[C@H](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C34 CC5CC(CC(C5)C3)C4; O=C(O)C(CC)Cc1cc(c(OC CCC)cc1)CNC(=O)c2ccc(cc2)C35CC4CC(CC(C3) C4)C5; CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C3 4CC5CC(C3)CC(C5)C4)C[C@H](CC)C(=O)O; CCC COc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C3) CC(C5)C4)CC(CC)C(=O)O |
(2S)-2-{4-butoxy-3-[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]benzoyl}amino)methyl]benzyl}butanoic acid |
| 29299 | J54 DB08007 |
1 | C11 H14 N2 O4 | InChI=1S/C11H14N2O4/c14-9 (10(15)16)7-13-11(17)12-6 -8-4-2-1-3-5-8/h1-5,9,14H ,6-7H2,(H,15,16)(H2,12,13 ,17)/t9-/m1/s1; KGFDIRSBGRVEFZ-SECBINFHSA-N |
c1ccc(cc1)CNC(=O)NC[C@H](C(=O)O)O; O[CH] (CNC(=O)NCc1ccccc1)C(O)=O; O[C@H](CNC(=O )NCc1ccccc1)C(O)=O; O=C(O)C(O)CNC(=O)NCc 1ccccc1; c1ccc(cc1)CNC(=O)NCC(C(=O)O)O |
(2R)-3-{[(BENZYLAMINO)CARBONYL]AMINO}-2-HYDROXYPROPANOIC ACID |
| 29300 | J55 CHEMBL3890777 ZINC000584905600 |
11 | C18 H16 Br N7 O3 S | InChI=1S/C18H16BrN7O3S/c1 9-11-4-1-5-12(22-11)23-17 (29)18-25(7-8-30-18)13(27 )9-26-16-10(3-2-6-21-16)1 4(24-26)15(20)28/h1-6,18H ,7-9H2,(H2,20,28)(H,22,23 ,29)/t18-/m0/s1; AOOWOKALXAVACG-SFHVURJKSA-N |
c1cc(nc(c1)Br)NC(=O)[C@H]2N(CCS2)C(=O)Cn 3c4c(cccn4)c(n3)C(=O)N; NC(=O)c1nn(CC(=O )N2CCS[CH]2C(=O)Nc3cccc(Br)n3)c4ncccc14; c1cc(nc(c1)Br)NC(=O)C2N(CCS2)C(=O)Cn3c4 c(cccn4)c(n3)C(=O)N; NC(=O)c1nn(CC(=O)N2 CCS[C@H]2C(=O)Nc3cccc(Br)n3)c4ncccc14; O =C(C1SCCN1C(Cn3c2ncccc2c(n3)C(N)=O)=O)Nc 4nc(ccc4)Br |
1-(2-{(2S)-2-[(6-bromopyridin-2-yl)carbamoyl]-1,3-thiazolidin-3-yl}-2-oxoethyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide |
| 29301 | J56 CHEMBL3924715 ZINC000584905602 |
11 | C18 H16 Br N5 O2 S | InChI=1S/C18H16BrN5O2S/c1 9-14-6-3-7-15(21-14)22-17 (26)18-23(8-9-27-18)16(25 )11-24-13-5-2-1-4-12(13)1 0-20-24/h1-7,10,18H,8-9,1 1H2,(H,21,22,26)/t18-/m0/ s1; JSZBVXMPHMCOIC-SFHVURJKSA-N |
Brc1cccc(NC(=O)[C@@H]2SCCN2C(=O)Cn3ncc4c cccc34)n1; c1ccc2c(c1)cnn2CC(=O)N3CCSC3C (=O)Nc4cccc(n4)Br; c1ccc2c(c1)cnn2CC(=O) N3CCS[C@H]3C(=O)Nc4cccc(n4)Br; Brc1cccc( NC(=O)[CH]2SCCN2C(=O)Cn3ncc4ccccc34)n1; O=C(C1SCCN1C(=O)Cn3c2ccccc2cn3)Nc4nc(ccc 4)Br |
(2S)-N-(6-bromopyridin-2-yl)-3-[(1H-indazol-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide |
| 29302 | J57 CHEMBL5266566 |
1 | C18 H18 O3 | InChI=1S/C18H18O3/c1-12(2 )14-4-3-5-15(11-14)16-10- 13(6-8-17(16)19)7-9-18(20 )21/h3-12,19H,1-2H3,(H,20 ,21)/b9-7+; CIHKFLQGYXDCJN-VQHVLOKHSA-N |
CC(C)c1cccc(c1)c2cc(ccc2O)C=CC(=O)O; CC( C)c1cccc(c1)c2cc(C=CC(O)=O)ccc2O; CC(C)c 1cccc(c1)c2cc(ccc2O)/C=C/C(=O)O; CC(C)c1 cccc(c1)c2cc(\C=C\C(O)=O)ccc2O |
(~{E})-3-[4-oxidanyl-3-(3-propan-2-ylphenyl)phenyl]prop-2-enoic acid |
| 29303 | J58 CHEMBL4871572 ZINC000014983620 |
1 | C7 H6 Br N3 | InChI=1S/C7H6BrN3/c8-7-5- 3-4(9)1-2-6(5)10-11-7/h1- 3H,9H2,(H,10,11); AOKHRTSXJINPPJ-UHFFFAOYSA-N |
c1cc2c(cc1N)c([nH]n2)Br; Nc1ccc2n[nH]c(B r)c2c1 |
3-bromanyl-2~{H}-indazol-5-amine |
| 29304 | J59 CHEMBL844 DB00484 ZINC000021303210 |
1 | C11 H10 Br N5 | InChI=1S/C11H10BrN5/c12-9 -7(17-11-15-5-6-16-11)1-2 -8-10(9)14-4-3-13-8/h1-4H ,5-6H2,(H2,15,16,17); XYLJNLCSTIOKRM-UHFFFAOYSA-N |
c1cc(c(c2c1nccn2)Br)NC3=NCCN3; Brc1c(NC2 =NCCN2)ccc3nccnc13 |
Brimonidine |
| 29305 | J5A | 1 | C7 H8 Br N O S | InChI=1S/C7H8BrNOS/c1-5(1 0)9-3-7-2-6(8)4-11-7/h2,4 H,3H2,1H3,(H,9,10); GPLBTWBXJXXSBT-UHFFFAOYSA-N |
CC(=O)NCc1cc(cs1)Br; CC(=O)NCc1scc(Br)c1 | N-[(4-bromothiophen-2-yl)methyl]acetamide |
| 29306 | J5B | 1 | C10 H20 O7 | InChI=1S/C10H20O7/c1-5(12 )2-3-16-10-9(15)8(14)7(13 )6(4-11)17-10/h5-15H,2-4H 2,1H3/t5-,6-,7-,8+,9-,10+ /m1/s1; IQTXPPTUXXJFDH-JQRWTQJCSA-N |
CC(CCOC1C(C(C(C(O1)CO)O)O)O)O; C[CH](O)C CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O; C[ C@H](CCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H] (O1)CO)O)O)O)O; C[C@@H](O)CCO[C@H]1O[C@H ](CO)[C@@H](O)[C@H](O)[C@H]1O |
(3R)-3-hydroxybutyl alpha-D-glucopyranoside; (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(3~{R})-3-oxidanylbutoxy]oxane-3,4,5-triol; reacted 3,4-EPOXYBUTYL-ALPHA-D-GLUCOPYRANOSIDE; (3R)-3-hydroxybutyl alpha-D-glucoside; (3R)-3-hydroxybutyl D-glucoside; (3R)-3-hydroxybutyl glucoside |
| 29307 | J5C CHEMBL762 DB00935 ZINC000000057435 |
2 | C16 H24 N2 O | InChI=1S/C16H24N2O/c1-10- 8-13(16(3,4)5)15(19)11(2) 12(10)9-14-17-6-7-18-14/h 8,19H,6-7,9H2,1-5H3,(H,17 ,18); WYWIFABBXFUGLM-UHFFFAOYSA-N |
Cc1cc(c(O)c(C)c1CC2=NCCN2)C(C)(C)C; Cc1c c(c(c(c1CC2=NCCN2)C)O)C(C)(C)C |
Oxymetazoline |
| 29308 | J5D | 1 | C10 H12 F N O | InChI=1S/C10H12FNO/c1-7-5 -9(3-4-10(7)11)6-12-8(2)1 3/h3-5H,6H2,1-2H3,(H,12,1 3); GEEDCVIVOYJQIC-UHFFFAOYSA-N |
CC(=O)NCc1cc(c(cc1)F)C; CC(=O)NCc1ccc(F) c(C)c1; Cc1cc(ccc1F)CNC(=O)C |
N-[(4-fluoro-3-methylphenyl)methyl]acetamide |
| 29309 | J5E CHEMBL4083889 |
1 | C21 H21 F2 N3 O4 S | InChI=1S/C21H21F2N3O4S/c1 -11-2-5-13(6-3-11)31-21-2 0(29)18(19(28)17(10-27)30 -21)26-9-16(24-25-26)12-4 -7-14(22)15(23)8-12/h2-9, 17-21,27-29H,10H2,1H3/t17 -,18+,19+,20-,21+/m1/s1; DWZCKGAEDMIIIZ-IFLJBQAJSA-N |
Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c 4ccc(c(c4)F)F)O; Cc1ccc(cc1)S[C@H]2[C@@H ]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4c cc(c(c4)F)F)O; Cc1ccc(S[CH]2O[CH](CO)[CH ](O)[CH]([CH]2O)n3cc(nn3)c4ccc(F)c(F)c4) cc1; Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C @@H]([C@H]2O)n3cc(nn3)c4ccc(F)c(F)c4)cc1 |
(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[3,4-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol |
| 29310 | J5F CHEMBL3401461 ZINC000072316693 |
1 | C30 H37 N3 O | InChI=1S/C30H37N3O/c1-4-8 -22-10-12-23(13-11-22)24- 14-16-25(17-15-24)33(20-2 8(31)21(3)5-2)30(34)27-19 -26(27)29-9-6-7-18-32-29/ h6-7,9-18,21,26-28H,4-5,8 ,19-20,31H2,1-3H3/t21-,26 +,27+,28+/m0/s1; OBGKRTYDTRUMGO-RFNYNIMXSA-N |
CCCc1ccc(cc1)c2ccc(cc2)N(C[C@@H](N)[C@@H ](C)CC)C(=O)[C@@H]3C[C@H]3c4ccccn4; CCCc 1ccc(cc1)c2ccc(cc2)N(CC(C(C)CC)N)C(=O)C3 CC3c4ccccn4; CCCc1ccc(cc1)c2ccc(cc2)N(C[ CH](N)[CH](C)CC)C(=O)[CH]3C[CH]3c4ccccn4 ; CCCc1ccc(cc1)c2ccc(cc2)N(C[C@H]([C@@H] (C)CC)N)C(=O)[C@@H]3C[C@H]3c4ccccn4 |
(1R,2R)-N-[(2S,3S)-2-azanyl-3-methyl-pentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-yl-cyclopropane-1-carboxamide |
| 29311 | J5G ZINC000000152876 |
1 | C6 H8 N2 O2 | InChI=1S/C6H8N2O2/c1-4-3- 6(8-10-4)7-5(2)9/h3H,1-2H 3,(H,7,8,9); CUYZUESBPHQWRI-UHFFFAOYSA-N |
c1(C)onc(NC(=O)C)c1; CC(=O)Nc1cc(C)on1; Cc1cc(no1)NC(=O)C |
N-(5-methyl-1,2-oxazol-3-yl)acetamide |
| 29312 | J5H ZINC000096068396 |
3 | C32 H42 N7 O17 P3 S | InChI=1S/C32H42N7O17P3S/c 1-32(2,26(42)29(43)35-10- 9-22(40)34-11-12-60-31(44 )20-8-7-18-5-3-4-6-19(18) 13-20)15-53-59(50,51)56-5 8(48,49)52-14-21-25(55-57 (45,46)47)24(41)30(54-21) 39-17-38-23-27(33)36-16-3 7-28(23)39/h3-8,13,16-17, 21,24-26,30,41-42H,9-12,1 4-15H2,1-2H3,(H,34,40)(H, 35,43)(H,48,49)(H,50,51)( H2,33,36,37)(H2,45,46,47) /t21-,24-,25-,26+,30-/m1/ s1; DPWZDDZXXDPFNM-YGFBVEKBSA-N |
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH ]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncn c23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c4ccc5c cccc5c4; CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@ H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N) O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O )c4ccc5ccccc5c4)O; CC(C)(CO[P](O)(=O)O[P ](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[ P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(= O)NCCC(=O)NCCSC(=O)c4ccc5ccccc5c4; CC(C) (COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c 2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS C(=O)c4ccc5ccccc5c4)O |
~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] naphthalene-2-carbothioate |
| 29313 | J5I CHEMBL3586688 ZINC000016343284 |
1 | C10 H9 N O | InChI=1S/C10H9NO/c1-7-6-8 -4-2-3-5-9(8)11-10(7)12/h 2-6H,1H3,(H,11,12); POYSUXIHCXBJPN-UHFFFAOYSA-N |
CC1=Cc2ccccc2NC1=O | 3-METHYL-1,2-DIHYDROQUINOLIN-2-ONE |
| 29314 | J5J | 1 | C10 H11 N O | InChI=1S/C10H11NO/c1-8-4- 3-5-10(6-8)7-11-9(2)12/h3 -7H,1-2H3/b11-7+; KRUUSEWHYKJFLD-YRNVUSSQSA-N |
CC(=O)N=[C@H]c1cc(ccc1)C; Cc1cccc(c1)C=N C(=O)C; Cc1cccc(c1)/C=N/C(=O)C; CC(=O)N= Cc1cccc(C)c1 |
N-[(E)-(3-methylphenyl)methylidene]acetamide |
| 29315 | J5K CHEMBL4597222 |
3 | C20 H25 N5 O2 | InChI=1S/C20H25N5O2/c21-1 6(11-14-5-2-1-3-6-14)20(2 7)25-10-4-7-17(25)19(26)2 4-13-15-8-9-18(22)23-12-1 5/h1-3,5-6,8-9,12,16-17H, 4,7,10-11,13,21H2,(H2,22, 23)(H,24,26)/t16-,17+/m1/ s1; IWAABGNHPAYUJJ-SJORKVTESA-N |
c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccc(nc 3)N)N; N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2 C(=O)NCc3ccc(N)nc3; c1ccc(cc1)C[C@H](C(= O)N2CCC[C@H]2C(=O)NCc3ccc(nc3)N)N; N[CH] (Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3ccc(N )nc3 |
(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(6-azanylpyridin-3-yl)methyl]pyrrolidine-2-carboxamide; D-Phe-Pro-p-aminopyridine |
| 29316 | J5L CHEMBL3426611 ZINC000230458901 |
2 | C32 H43 N5 O10 S | InChI=1S/C32H43N5O10S/c1- 19(2)14-37(48(41,42)21-10 -11-22-25(13-21)46-31(34- 4)35-22)15-24(38)23(12-20 -8-6-5-7-9-20)36-32(40)47 -27-17-45-30-29(27)26(16- 44-30)43-18-28(39)33-3/h5 -11,13,19,23-24,26-27,29- 30,38H,12,14-18H2,1-4H3,( H,33,39)(H,34,35)(H,36,40 )/t23-,24+,26-,27-,29-,30 +/m0/s1; QSRBYIILHLAKAT-VYOLJQCBSA-N |
CNC(=O)CO[CH]1CO[CH]2OC[CH](OC(=O)N[CH]( Cc3ccccc3)[CH](O)CN(CC(C)C)[S](=O)(=O)c4 ccc5NC(Oc5c4)=NC)[CH]12; CC(C)CN(C[C@H]( [C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C @H]2[C@H](CO3)OCC(=O)NC)O)S(=O)(=O)c4ccc 5c(c4)O/C(=N\C)/N5; CC(C)CN(CC(C(Cc1cccc c1)NC(=O)OC2COC3C2C(CO3)OCC(=O)NC)O)S(=O )(=O)c4ccc5c(c4)OC(=NC)N5; CNC(=O)CO[C@H ]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3cccc c3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc5NC (Oc5c4)=NC)[C@H]12; O=S(=O)(c2cc1O\C(=N/ C)Nc1cc2)N(CC(C)C)CC(O)C(NC(=O)OC3C4C(OC C(=O)NC)COC4OC3)Cc5ccccc5 |
|
| 29317 | J5M | 1 | C12 H10 F3 N O | InChI=1S/C12H10F3NO/c1-9( 17)16-7-3-5-10-4-2-6-11(8 -10)12(13,14)15/h2,4,6,8H ,7H2,1H3,(H,16,17); UYLIEUNFURJQLH-UHFFFAOYSA-N |
CC(=O)NCC#Cc1cccc(c1)C(F)(F)F; CC(=O)NCC #Cc1cccc(C(F)(F)F)c1 |
N-{3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-yl}acetamide |
| 29318 | J5N | 1 | C29 H36 F N5 O4 S | InChI=1S/C29H36FN5O4S/c1- 5-18-15-35(24-22(36)16-39 -25(18)24)28(38)21(14-17( 2)3)31-27(37)20-8-6-19(7- 9-20)23-26(30)40-29(32-23 )34-12-10-33(4)11-13-34/h 1,6-9,17-18,21-22,24-25,3 6H,10-16H2,2-4H3,(H,31,37 )/t18-,21+,22+,24-,25-/m1 /s1; LXQZJMLAONLFAB-KFGZMKLQSA-N |
CC(C)C[CH](NC(=O)c1ccc(cc1)c2nc(sc2F)N3C CN(C)CC3)C(=O)N4C[CH](C#C)[CH]5OC[CH](O) [CH]45; CC(C)C[C@@H](C(=O)N1C[C@H]([C@@H ]2[C@H]1[C@H](CO2)O)C#C)NC(=O)c3ccc(cc3) c4c(sc(n4)N5CCN(CC5)C)F; CC(C)CC(C(=O)N1 CC(C2C1C(CO2)O)C#C)NC(=O)c3ccc(cc3)c4c(s c(n4)N5CCN(CC5)C)F; CC(C)C[C@H](NC(=O)c1 ccc(cc1)c2nc(sc2F)N3CCN(C)CC3)C(=O)N4C[C @@H](C#C)[C@H]5OC[C@H](O)[C@@H]45 |
~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-ethynyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide |
| 29319 | J5P | 1 | C8 H14 N2 O4 S | InChI=1S/C8H14N2O4S/c1-6( 11)9-10-8(12)4-7-2-3-15(1 3,14)5-7/h7H,2-5H2,1H3,(H ,9,11)(H,10,12)/t7-/m0/s1; DIHAZQXZGGBQIS-ZETCQYMHSA-N |
CC(=O)NNC(=O)C[C@@H]1CCS(=O)(=O)C1; CC(= O)NNC(=O)C[C@@H]1CC[S](=O)(=O)C1; CC(=O) NNC(=O)C[CH]1CC[S](=O)(=O)C1; CC(=O)NNC( =O)CC1CCS(=O)(=O)C1 |
N'-acetyl-2-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetohydrazide |
| 29320 | J5Q CHEMBL4091660 |
1 | C21 H22 F N3 O4 S | InChI=1S/C21H22FN3O4S/c1- 12-5-7-15(8-6-12)30-21-20 (28)18(19(27)17(11-26)29- 21)25-10-16(23-24-25)13-3 -2-4-14(22)9-13/h2-10,17- 21,26-28H,11H2,1H3/t17-,1 8+,19+,20-,21+/m1/s1; LTAMTECRMDNLJJ-IFLJBQAJSA-N |
Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c 4cccc(c4)F)O; Cc1ccc(S[C@@H]2O[C@H](CO)[ C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cccc(F) c4)cc1; Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([ C@H]([C@H](O2)CO)O)n3cc(nn3)c4cccc(c4)F) O; Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH ]2O)n3cc(nn3)c4cccc(F)c4)cc1 |
(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol |
| 29321 | J5R CHEMBL4857993 |
4 | C14 H7 Cl O4 | InChI=1S/C14H7ClO4/c15-9- 2-1-3-10-12(9)13(16)8-5-4 -7(14(17)18)6-11(8)19-10/ h1-6H,(H,17,18); HVNIYRBLTIFYAJ-UHFFFAOYSA-N |
OC(=O)c1ccc2C(=O)c3c(Cl)cccc3Oc2c1; c1cc 2c(c(c1)Cl)C(=O)c3ccc(cc3O2)C(=O)O |
8-chloranyl-9-oxidanylidene-xanthene-3-carboxylic acid |
| 29322 | J5S | 1 | C10 H11 N O | InChI=1S/C10H11NO/c1-8-3- 5-10(6-4-8)7-11-9(2)12/h3 -7H,1-2H3/b11-7+; YVPMBCGPWUFIIG-YRNVUSSQSA-N |
Cc1ccc(cc1)C=NC(=O)C; c1c(\C=N\C(=O)C)cc c(c1)C; Cc1ccc(cc1)/C=N/C(=O)C; CC(=O)N= Cc1ccc(C)cc1 |
N-[(E)-(4-methylphenyl)methylidene]acetamide |
| 29323 | J5T | 4 | C27 H35 Cl F N5 O4 S | InChI=1S/C27H35ClFN5O4S/c 1-15(2)12-19(26(37)34-13- 18(28)23-22(34)20(35)14-3 8-23)30-25(36)17-6-4-16(5 -7-17)21-24(29)39-27(31-2 1)33-10-8-32(3)9-11-33/h4 -7,15,18-20,22-23,35H,8-1 4H2,1-3H3,(H,30,36)/t18-, 19+,20+,22-,23-/m1/s1; OXNKTCQYKNTCGL-NBRHSQTJSA-N |
CC(C)C[CH](NC(=O)c1ccc(cc1)c2nc(sc2F)N3C CN(C)CC3)C(=O)N4C[CH](Cl)[CH]5OC[CH](O)[ CH]45; CC(C)C[C@@H](C(=O)N1C[C@H]([C@@H] 2[C@H]1[C@H](CO2)O)Cl)NC(=O)c3ccc(cc3)c4 c(sc(n4)N5CCN(CC5)C)F; CC(C)C[C@H](NC(=O )c1ccc(cc1)c2nc(sc2F)N3CCN(C)CC3)C(=O)N4 C[C@@H](Cl)[C@H]5OC[C@H](O)[C@@H]45; CC( C)CC(C(=O)N1CC(C2C1C(CO2)O)Cl)NC(=O)c3cc c(cc3)c4c(sc(n4)N5CCN(CC5)C)F |
~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{S})-6-chloranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide |
| 29324 | J5U | 1 | C29 H37 N9 S | InChI=1S/C29H37N9S/c1-4-1 0-38(29-33-24(19-39-29)28 -34-26(30)17-27(31)35-28) 25-16-21(6-5-20(25)2)22-7 -8-23(32-18-22)9-11-37-14 -12-36(3)13-15-37/h5-8,16 -19H,4,9-15H2,1-3H3,(H4,3 0,31,34,35); YNFSLZUCOOMOSV-UHFFFAOYSA-N |
CCCN(c1cc(ccc1C)c2ccc(nc2)CCN3CCN(CC3)C) c4nc(cs4)c5nc(cc(n5)N)N; CCCN(c1scc(n1)c 2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(CCN5CCN(C )CC5)nc4 |
2-[2-[[2-methyl-5-[6-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine |
| 29325 | J5V | 1 | C11 H11 N O | InChI=1S/C11H11NO/c1-10(1 3)12-9-5-8-11-6-3-2-4-7-1 1/h2-4,6-7H,9H2,1H3,(H,12 ,13); MEDMJWLHQZDCBX-UHFFFAOYSA-N |
C(c1ccccc1)#CCNC(=O)C; CC(=O)NCC#Cc1cccc c1 |
N-(3-phenylprop-2-yn-1-yl)acetamide |
| 29326 | J5W CHEMBL4063882 |
1 | C21 H22 F N3 O4 S | InChI=1S/C21H22FN3O4S/c1- 12-6-8-13(9-7-12)30-21-20 (28)18(19(27)17(11-26)29- 21)25-10-16(23-24-25)14-4 -2-3-5-15(14)22/h2-10,17- 21,26-28H,11H2,1H3/t17-,1 8+,19+,20-,21+/m1/s1; SPWDDLPVHYIRJF-IFLJBQAJSA-N |
Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@ H](O2)CO)O)n3cc(nn3)c4ccccc4F)O; Cc1ccc( cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4ccccc4 F)O; Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([ CH]2O)n3cc(nn3)c4ccccc4F)cc1; Cc1ccc(S[C @@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3 cc(nn3)c4ccccc4F)cc1 |
(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(2-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol |
| 29327 | J5X | 1 | C19 H24 O4 | InChI=1S/C19H24O4/c1-10-8 -18-9-11(10)4-5-12(18)19- 7-3-6-17(2,16(22)23-19)14 (19)13(18)15(20)21/h11-14 H,1,3-9H2,2H3,(H,20,21)/t 11-,12-,13-,14-,17-,18+,1 9-/m1/s1; MHVYWTXXZIFXDT-YGNOGLJPSA-N |
C[C]12CCC[C]3(OC1=O)[CH]4CC[CH]5C[C]4(CC 5=C)[CH]([CH]23)C(O)=O; C[C@@]12CCC[C@@] 3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C (=C)C5)C(=O)O)OC2=O; C[C@]12CCC[C@@]3(OC 1=O)[C@@H]4CC[C@@H]5C[C@]4(CC5=C)[C@H]([ C@H]23)C(O)=O; CC12CCCC3(C1C(C45C3CCC(C4 )C(=C)C5)C(=O)O)OC2=O |
Gibberellin A9 |
| 29328 | J5Y CHEMBL3355192 ZINC000219083331 |
1 | C34 H32 Cl F N6 O2 | InChI=1S/C34H32ClFN6O2/c1 -22-6-7-24(35)19-32(22)42 -16-14-41(15-17-42)26-8-9 -28(29(36)20-26)33(43)40- 31(34(44)39-25-10-12-37-1 3-11-25)18-23-21-38-30-5- 3-2-4-27(23)30/h2-13,19-2 1,31,38H,14-18H2,1H3,(H,4 0,43)(H,37,39,44)/t31-/m1 /s1; JYSKTRNZALHBHU-WJOKGBTCSA-N |
Cc1ccc(cc1N2CCN(CC2)c3ccc(c(c3)F)C(=O)NC (Cc4c[nH]c5c4cccc5)C(=O)Nc6ccncc6)Cl; O= C(Nc1ccncc1)C(NC(=O)c4ccc(N3CCN(c2c(ccc( Cl)c2)C)CC3)cc4F)Cc6c5ccccc5nc6; Cc1ccc( cc1N2CCN(CC2)c3ccc(c(c3)F)C(=O)N[C@H](Cc 4c[nH]c5c4cccc5)C(=O)Nc6ccncc6)Cl; Cc1cc c(Cl)cc1N2CCN(CC2)c3ccc(c(F)c3)C(=O)N[C@ H](Cc4c[nH]c5ccccc45)C(=O)Nc6ccncc6; Cc1 ccc(Cl)cc1N2CCN(CC2)c3ccc(c(F)c3)C(=O)N[ CH](Cc4c[nH]c5ccccc45)C(=O)Nc6ccncc6 |
Nalpha-{4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-fluorobenzoyl}-N-pyridin-4-yl-D-tryptophanamide |
| 29329 | J5Z CHEMBL492529 DB08008 ZINC000040423124 |
1 | C13 H10 F3 N5 | InChI=1S/C13H10F3N5/c1-8- 6-11(21-12(19-8)17-7-18-2 1)20-10-4-2-9(3-5-10)13(1 4,15)16/h2-7,20H,1H3; LRHHXKBKRNNFRV-UHFFFAOYSA-N |
Cc1cc(n2c(n1)ncn2)Nc3ccc(cc3)C(F)(F)F; C c1cc(Nc2ccc(cc2)C(F)(F)F)n3ncnc3n1; FC(F )(F)c1ccc(cc1)Nc2cc(nc3ncnn23)C |
5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine |
| 29330 | J60 CHEMBL13485 DB08009 ZINC000003989259 |
7 | C22 H27 Cl N4 O2 | InChI=1S/C22H27ClN4O2/c1- 5-27(6-2)10-9-24-22(29)20 -13(3)19(25-14(20)4)12-17 -16-11-15(23)7-8-18(16)26 -21(17)28/h7-8,11-12,25H, 5-6,9-10H2,1-4H3,(H,24,29 )(H,26,28)/b17-12-; XPLJEFSRINKZLC-ATVHPVEESA-N |
CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3c cc(Cl)cc23)c1C; O=C(NCCN(CC)CC)c1c(c(nc1 C)/C=C3/c2cc(Cl)ccc2NC3=O)C; CCN(CC)CCNC (=O)c1c(c([nH]c1C)\C=C/2\c3cc(ccc3NC2=O) Cl)C; CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C\2C (=O)Nc3ccc(Cl)cc\23)c1C; CCN(CC)CCNC(=O) c1c(c([nH]c1C)C=C2c3cc(ccc3NC2=O)Cl)C |
5-[(E)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]-N-[2-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDE |
| 29331 | J61 ZINC000000333595 |
1 | C9 H9 Cl N2 O2 | InChI=1S/C9H9ClN2O2/c1-6( 13)11-12-9(14)7-4-2-3-5-8 (7)10/h2-5H,1H3,(H,11,13) (H,12,14); JARLZRSFUFGXQH-UHFFFAOYSA-N |
CC(=O)NNC(=O)c1ccccc1Cl; N(C(c1ccccc1Cl) =O)NC(=O)C |
N'-acetyl-2-chlorobenzohydrazide |
| 29332 | J62 CHEMBL4072396 |
1 | C22 H24 F N3 O4 S | InChI=1S/C22H24FN3O4S/c1- 12-3-6-15(7-4-12)31-22-21 (29)19(20(28)18(11-27)30- 22)26-10-17(24-25-26)14-5 -8-16(23)13(2)9-14/h3-10, 18-22,27-29H,11H2,1-2H3/t 18-,19+,20+,21-,22+/m1/s1; YMMGKBVLXHTWGR-CTWRKMMKSA-N |
Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c 4ccc(c(c4)C)F)O; Cc1ccc(S[CH]2O[CH](CO)[ CH](O)[CH]([CH]2O)n3cc(nn3)c4ccc(F)c(C)c 4)cc1; Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C @H]([C@H](O2)CO)O)n3cc(nn3)c4ccc(c(c4)C) F)O; Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C @@H]([C@H]2O)n3cc(nn3)c4ccc(F)c(C)c4)cc1 |
(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(4-fluoranyl-3-methyl-phenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol |
| 29333 | J63 CHEMBL4095043 |
1 | C22 H30 N2 O4 | InChI=1S/C22H30N2O4/c1-16 (2)20-19(13-17-9-5-3-6-10 -17)23(22(26)24(27)21(20) 25)15-28-14-18-11-7-4-8-1 2-18/h4,7-8,11-12,16-17,2 7H,3,5-6,9-10,13-15H2,1-2 H3; ROZLWEMOPMWULZ-UHFFFAOYSA-N |
CC(C)C1=C(N(C(=O)N(C1=O)O)COCc2ccccc2)CC 3CCCCC3; O=C3C(=C(CC1CCCCC1)N(COCc2ccccc 2)C(N3O)=O)C(C)C; CC(C)C1=C(CC2CCCCC2)N( COCc3ccccc3)C(=O)N(O)C1=O |
1-[(benzyloxy)methyl]-6-(cyclohexylmethyl)-3-hydroxy-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione |
| 29334 | J64 | 1 | C7 H8 Cl N O S | InChI=1S/C7H8ClNOS/c1-5(1 0)9-4-6-2-3-7(8)11-6/h2-3 H,4H2,1H3,(H,9,10); SYBYQBLOZYRNQY-UHFFFAOYSA-N |
CC(=O)NCc1ccc(s1)Cl; N(Cc1ccc(Cl)s1)C(C) =O; CC(=O)NCc1sc(Cl)cc1 |
N-[(5-chlorothiophen-2-yl)methyl]acetamide |
| 29335 | J66 CHEMBL276057 ZINC000000098179 |
6 | C8 H5 N O3 | InChI=1S/C8H5NO3/c10-7-5- 3-1-2-4-6(5)8(11)9(7)12/h 1-4,12H; CFMZSMGAMPBRBE-UHFFFAOYSA-N |
c1ccc2c(c1)C(=O)N(C2=O)O; ON1C(=O)c2cccc c2C1=O |
2-oxidanylisoindole-1,3-dione |
| 29336 | J67 CHEMBL561540 DB08010 ZINC000039261472 |
1 | C25 H19 F N2 O4 | InChI=1S/C25H19FN2O4/c26- 20-11-18(24-19(12-20)14-3 1-15-32-24)13-28-21-8-4-7 -17(22(21)23(27-30)25(28) 29)10-9-16-5-2-1-3-6-16/h 1-12,30H,13-15H2/b10-9+,2 7-23-; DDHASJXGNUWZTM-ZLEWNXFRSA-N |
O\N=C1/C(=O)N(Cc2cc(F)cc3COCOc23)c4cccc( \C=C\c5ccccc5)c14; c1ccc(cc1)\C=C\c2cccc 3c2/C(=N/O)/C(=O)N3Cc4cc(cc5c4OCOC5)F; O N=C1C(=O)N(Cc2cc(F)cc3COCOc23)c4cccc(C=C c5ccccc5)c14; O=C3C(=N\O)/c2c(\C=C\c1ccc cc1)cccc2N3Cc5cc(F)cc4c5OCOC4; c1ccc(cc1 )C=Cc2cccc3c2C(=NO)C(=O)N3Cc4cc(cc5c4OCO C5)F |
(3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[(E)-2-phenylethenyl]-1H-indole-2,3-dione 3-oxime |
| 29337 | J69 CHEMBL49996 ZINC000001680392 |
6 | C5 H8 O2 | InChI=1S/C5H8O2/c1-4(2)5( 6)7-3/h1H2,2-3H3; VVQNEPGJFQJSBK-UHFFFAOYSA-N |
COC(=O)C(C)=C; CC(=C)C(=O)OC | methyl 2-methylprop-2-enoate; methyl methacrylate |
| 29338 | J6A | 1 | C22 H23 F3 N2 O3 | InChI=1S/C22H23F3N2O3/c23 -17-11-16(12-18(24)20(17) 25)14-6-8-15(9-7-14)21(22 (29)27-30)26-19(28)10-13- 4-2-1-3-5-13/h6-9,11-13,2 1,30H,1-5,10H2,(H,26,28)( H,27,29)/t21-/m1/s1; RSVDOQRQHCVNDT-OAQYLSRUSA-N |
C1CCCCC1CC(=O)NC(c2ccc(cc2)c3cc(F)c(F)c( F)c3)C(=O)NO; c1cc(ccc1c2cc(c(c(c2)F)F)F )[C@H](C(=O)NO)NC(=O)CC3CCCCC3; ONC(=O)[ C@H](NC(=O)CC1CCCCC1)c2ccc(cc2)c3cc(F)c( F)c(F)c3; c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C (=O)NO)NC(=O)CC3CCCCC3; ONC(=O)[CH](NC(= O)CC1CCCCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3 |
(2R)-2-[(cyclohexylacetyl)amino]-N-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide |
| 29339 | J6B | 2 | C27 H37 F N6 O4 S | InChI=1S/C27H37FN6O4S/c1- 15(2)10-20(26(37)34-12-19 (29)24-23(34)22(35)13-38- 24)30-25(36)16-4-5-17(18( 28)11-16)21-14-39-27(31-2 1)33-8-6-32(3)7-9-33/h4-5 ,11,14-15,19-20,22-24,35H ,6-10,12-13,29H2,1-3H3,(H ,30,36)/t19-,20+,22+,23-, 24-/m1/s1; ZHJAUJFKEWMTLB-WPMOPGCQSA-N |
CC(C)C[C@@H](C(=O)N1C[C@H]([C@@H]2[C@H]1 [C@H](CO2)O)N)NC(=O)c3ccc(c(c3)F)c4csc(n 4)N5CCN(CC5)C; CC(C)C[C@H](NC(=O)c1ccc(c (F)c1)c2csc(n2)N3CCN(C)CC3)C(=O)N4C[C@@H ](N)[C@H]5OC[C@H](O)[C@@H]45; CC(C)CC(C( =O)N1CC(C2C1C(CO2)O)N)NC(=O)c3ccc(c(c3)F )c4csc(n4)N5CCN(CC5)C; CC(C)C[CH](NC(=O) c1ccc(c(F)c1)c2csc(n2)N3CCN(C)CC3)C(=O)N 4C[CH](N)[CH]5OC[CH](O)[CH]45 |
~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-azanyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-fluoranyl-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide |
| 29340 | J6C | 1 | C20 H32 | InChI=1S/C20H32/c1-14(2)1 5-7-9-17-16(13-15)8-10-18 -19(3,4)11-6-12-20(17,18) 5/h7,14,18H,6,8-13H2,1-5H 3/t18-,20+/m0/s1; BGVUIJDZTQIJIO-AZUAARDMSA-N |
CC(C)C1=CCC2=C(CC[CH]3C(C)(C)CCC[C]23C)C 1; CC(C)C1=CCC2=C(CC[C@H]3C(C)(C)CCC[C@] 23C)C1; CC(C)C1=CCC2=C(C1)CC[C@@H]3[C@@] 2(CCCC3(C)C)C; CC(C)C1=CCC2=C(C1)CCC3C2( CCCC3(C)C)C |
Miltiradiene; (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-1,4,5,6,7,8a,9,10-octahydrophenanthrene |
| 29341 | J6D CHEMBL4549638 |
1 | C33 H30 F N5 O5 S | InChI=1S/C33H30FN5O5S/c1- 4-39(45(3,42)43)26-19-27- 25(28(31(41)35-2)29(44-27 )20-9-11-23(34)12-10-20)1 8-24(26)21-7-5-8-22(17-21 )30(40)38-33(13-14-33)32- 36-15-6-16-37-32/h5-12,15 -19H,4,13-14H2,1-3H3,(H,3 5,41)(H,38,40); AWFOIGBVORNGMF-UHFFFAOYSA-N |
CCN(c1cc2c(cc1c3cccc(c3)C(=O)NC4(CC4)c5n cccn5)c(c(o2)c6ccc(cc6)F)C(=O)NC)S(=O)(= O)C; c1(ccc(F)cc1)c2oc6c(c2C(=O)NC)cc(c3 cccc(c3)C(=O)NC4(CC4)c5ncccn5)c(c6)N(S(= O)(=O)C)CC; CCN(c1cc2oc(c3ccc(F)cc3)c(C( =O)NC)c2cc1c4cccc(c4)C(=O)NC5(CC5)c6nccc n6)[S](C)(=O)=O |
6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-(3-{[1-(pyrimidin-2-yl)cyclopropyl]carbamoyl}phenyl)-1-benzofuran-3-carboxamide |
| 29342 | J6E CHEMBL5095239 |
2 | C21 H23 F N6 O2 | InChI=1S/C21H23FN6O2/c22- 17-4-3-15(24-21(29)27-6-1 -2-7-27)13-16(17)18-5-8-2 8-19(14-23-20(28)25-18)26 -9-11-30-12-10-26/h3-5,8, 13-14H,1-2,6-7,9-12H2,(H, 24,29); SAJUCKZZYFFICP-UHFFFAOYSA-N |
c1cc(c(cc1NC(=O)N2CCCC2)c3ccn4c(cnc4n3)N 5CCOCC5)F; Fc1ccc(NC(=O)N2CCCC2)cc1c3ccn 4c(cnc4n3)N5CCOCC5 |
~{N}-[4-fluoranyl-3-(3-morpholin-4-ylimidazo[1,2-a]pyrimidin-7-yl)phenyl]pyrrolidine-1-carboxamide |
| 29343 | J6F CHEMBL5574538 ZINC000100048327 |
1 | C12 H18 N4 O2 S | InChI=1S/C12H18N4O2S/c1-3 -4-5-6-7-16-8-9(13-12(16) 19)15(2)11(18)14-10(8)17/ h3-7H2,1-2H3,(H,13,19)(H, 14,17,18); UXIHCIYDMGYKSF-UHFFFAOYSA-N |
CCCCCCN1C2=C(NC1=S)N(C(=O)NC2=O)C; CCCCC CN1C(=S)NC2=C1C(=O)NC(=O)N2C |
7-hexyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione |
| 29344 | J6H | 1 | C14 H12 Cl N O3 | InChI=1S/C14H12ClNO3/c15- 11-3-1-9(2-4-11)12(8-14(1 8)19)10-5-6-16-13(17)7-10 /h1-7,12H,8H2,(H,16,17)(H ,18,19)/t12-/m0/s1; RZFNRBHPNHJUJR-LBPRGKRZSA-N |
c1cc(ccc1C(CC(=O)O)C2=CC(=O)NC=C2)Cl; OC (=O)C[CH](c1ccc(Cl)cc1)C2=CC(=O)NC=C2; O C(=O)C[C@@H](c1ccc(Cl)cc1)C2=CC(=O)NC=C2 ; c1cc(ccc1[C@H](CC(=O)O)C2=CC(=O)NC=C2) Cl |
(3~{S})-3-(4-chlorophenyl)-3-(2-oxidanylidene-1~{H}-pyridin-4-yl)propanoic acid |
| 29345 | J6I | 4 | C16 H15 N3 O | InChI=1S/C16H15N3O/c17-10 -13-15(20-11-6-2-1-3-7-11 )12-8-4-5-9-14(12)19-16(1 3)18/h2,4-6,8-9,11H,1,3,7 H2,(H2,18,19)/t11-/m1/s1; QSUVASQKOYGTCC-LLVKDONJSA-N |
Nc1nc2ccccc2c(O[CH]3CCCC=C3)c1C#N; N#Cc1 c(OC2C=CCCC2)c2ccccc2nc1N; Nc1nc2ccccc2c (O[C@H]3CCCC=C3)c1C#N; c1ccc2c(c1)c(c(c( n2)N)C#N)OC3CCCC=C3; c1ccc2c(c1)c(c(c(n2 )N)C#N)O[C@H]3CCCC=C3 |
2-amino-4-{[(1S)-cyclohex-2-en-1-yl]oxy}quinoline-3-carbonitrile |
| 29346 | J6J | 1 | C33 H29 F2 N5 O4 | InChI=1S/C33H29F2N5O4/c1- 4-37-25-15-27-23(28(31(42 )36-2)29(44-27)18-5-8-20( 34)9-6-18)14-22(25)19-7-1 0-26(43-3)24(13-19)30(41) 40-33(11-12-33)32-38-16-2 1(35)17-39-32/h5-10,13-17 ,37H,4,11-12H2,1-3H3,(H,3 6,42)(H,40,41); BVKBIOLUEGUBHD-UHFFFAOYSA-N |
CCNc1cc2oc(c3ccc(F)cc3)c(C(=O)NC)c2cc1c4 ccc(OC)c(c4)C(=O)NC5(CC5)c6ncc(F)cn6; CC Nc1cc2c(cc1c3ccc(c(c3)C(=O)NC4(CC4)c5ncc (cn5)F)OC)c(c(o2)c6ccc(cc6)F)C(=O)NC; c1 (ccc(F)cc1)c2oc6c(c2C(NC)=O)cc(c5ccc(c(C (=O)NC4(c3ncc(cn3)F)CC4)c5)OC)c(c6)NCC |
6-(ethylamino)-2-(4-fluorophenyl)-5-(3-{[1-(5-fluoropyrimidin-2-yl)cyclopropyl]carbamoyl}-4-methoxyphenyl)-N-methyl-1-benzofuran-3-carboxamide |
| 29347 | J6K | 1 | C26 H28 N4 O5 S | InChI=1S/C26H28N4O5S/c1-1 7-10-11-18(12-20(17)16-29 (2)36(33,34)21-8-6-5-7-9- 21)22(15-25(31)32)19-13-2 3-26(24(14-19)35-4)30(3)2 8-27-23/h5-14,22H,15-16H2 ,1-4H3,(H,31,32)/t22-/m0/ s1; VVWDXVKKAYFKNL-QFIPXVFZSA-N |
COc1cc(cc2nnn(C)c12)[CH](CC(O)=O)c3ccc(C )c(CN(C)[S](=O)(=O)c4ccccc4)c3; COc1cc(c c2nnn(C)c12)[C@@H](CC(O)=O)c3ccc(C)c(CN( C)[S](=O)(=O)c4ccccc4)c3; Cc1ccc(cc1CN(C )S(=O)(=O)c2ccccc2)[C@H](CC(=O)O)c3cc4c( c(c3)OC)n(nn4)C; Cc1ccc(cc1CN(C)S(=O)(=O )c2ccccc2)C(CC(=O)O)c3cc4c(c(c3)OC)n(nn4 )C |
(3~{S})-3-(7-methoxy-1-methyl-benzotriazol-5-yl)-3-[4-methyl-3-[[methyl(phenylsulfonyl)amino]methyl]phenyl]propanoic acid |
| 29348 | J6L CHEMBL3311038 |
1 | C23 H22 O6 | InChI=1S/C23H22O6/c1-23(2 )9-8-13-17(29-23)7-6-14-2 1(24)16(12-28-22(13)14)15 -10-19(26-4)20(27-5)11-18 (15)25-3/h6-12H,1-5H3; OBIUGMGQVQMVSK-UHFFFAOYSA-N |
CC1(C=Cc2c(ccc3c2OC=C(C3=O)c4cc(c(cc4OC) OC)OC)O1)C; COc1cc(OC)c(cc1OC)C2=COc3c(c cc4OC(C)(C)C=Cc34)C2=O |
8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)pyrano[2,3-f]chromen-4-one |
| 29349 | J6M | 1 | C28 H34 N8 O2 S2 | InChI=1S/C28H34N8O2S2/c1- 4-11-36(28-31-23(18-39-28 )27-32-25(29)17-26(30)33- 27)24-16-21(6-5-19(24)2)2 0-7-9-22(10-8-20)40(37,38 )35-14-12-34(3)13-15-35/h 5-10,16-18H,4,11-15H2,1-3 H3,(H4,29,30,32,33); RGXHYCWMXZHIKK-UHFFFAOYSA-N |
CCCN(c1cc(ccc1C)c2ccc(cc2)S(=O)(=O)N3CCN (CC3)C)c4nc(cs4)c5nc(cc(n5)N)N; CCCN(c1s cc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(cc 4)[S](=O)(=O)N5CCN(C)CC5 |
2-[2-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine |
| 29350 | J6N CHEMBL4572418 ZINC000653915645 |
2 | C16 H14 Cl N3 O2 | InChI=1S/C16H14ClN3O2/c1- 20-15-7-4-11(8-14(15)18-1 9-20)13(9-16(21)22)10-2-5 -12(17)6-3-10/h2-8,13H,9H 2,1H3,(H,21,22)/t13-/m1/s 1; LCHKWRPFWJXZAW-CYBMUJFWSA-N |
Cn1c2ccc(cc2nn1)C(CC(=O)O)c3ccc(cc3)Cl; Cn1c2ccc(cc2nn1)[C@H](CC(=O)O)c3ccc(cc3) Cl; Cn1nnc2cc(ccc12)[C@H](CC(O)=O)c3ccc( Cl)cc3; Cn1nnc2cc(ccc12)[CH](CC(O)=O)c3c cc(Cl)cc3 |
(3~{R})-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid |
| 29351 | J6O CHEMBL251254 ZINC000003973253 |
2 | C21 H20 O12 | InChI=1S/C21H20O12/c22-6- 13-15(27)17(29)18(30)21(3 2-13)33-20-16(28)14-11(26 )4-8(23)5-12(14)31-19(20) 7-1-2-9(24)10(25)3-7/h1-5 ,13,15,17-18,21-27,29-30H ,6H2/t13-,15+,17+,18-,21+ /m1/s1; OVSQVDMCBVZWGM-DTGCRPNFSA-N |
c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)OC4 C(C(C(C(O4)CO)O)O)O)O)O; OC[CH]1O[CH](OC 2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[ CH](O)[CH](O)[CH]1O; c1cc(c(cc1C2=C(C(=O )c3c(cc(cc3O2)O)O)O[C@H]4[C@@H]([C@H]([C @H]([C@H](O4)CO)O)O)O)O)O; OC[C@H]1O[C@@ H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O )c4)[C@H](O)[C@@H](O)[C@H]1O |
2-[3,4-bis(oxidanyl)phenyl]-3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one; Hyperoside |
| 29352 | J6P CHEMBL508749 ZINC000014585647 |
1 | C21 H23 Cl2 N3 O | InChI=1S/C21H23Cl2N3O/c1- 19(2)16-9-21-4-3-5-26(21) 10-20(16,25-18(21)27)8-12 -11-6-13(22)14(23)7-15(11 )24-17(12)19/h6-7,16,24H, 3-5,8-10H2,1-2H3,(H,25,27 )/t16-,20+,21-/m0/s1; GZGGCZADGIBRHT-DQLDELGASA-N |
CC1(c2c(c3cc(c(cc3[nH]2)Cl)Cl)C[C@]45[C@ H]1C[C@@]6(CCCN6C4)C(=O)N5)C; CC1(c2c(c3 cc(c(cc3[nH]2)Cl)Cl)CC45C1CC6(CCCN6C4)C( =O)N5)C; CC1(C)[CH]2C[C]34CCCN3C[C]2(Cc5 c6cc(Cl)c(Cl)cc6[nH]c15)NC4=O; CC1(C)[C@ @H]2C[C@]34CCCN3C[C@@]2(Cc5c6cc(Cl)c(Cl) cc6[nH]c15)NC4=O; c1(c(cc3c(c1)nc2C(C4C6 (Cc23)CN5C(C4)(CCC5)C(=O)N6)(C)C)Cl)Cl |
(5aS,12aS,13aS)-8,9-dichloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one |
| 29353 | J6Q | 1 | C17 H16 Cl N3 O2 | InChI=1S/C17H16ClN3O2/c1- 10-7-11(3-5-14(10)18)13(9 -17(22)23)12-4-6-16-15(8- 12)19-20-21(16)2/h3-8,13H ,9H2,1-2H3,(H,22,23)/t13- /m0/s1; KAYDCNXQTQFWMU-ZDUSSCGKSA-N |
Cn1nnc2cc(ccc12)[CH](CC(O)=O)c3ccc(Cl)c( C)c3; Cc1cc(ccc1Cl)C(CC(=O)O)c2ccc3c(c2) nnn3C; Cn1nnc2cc(ccc12)[C@@H](CC(O)=O)c3 ccc(Cl)c(C)c3; Cc1cc(ccc1Cl)[C@H](CC(=O) O)c2ccc3c(c2)nnn3C |
(3~{S})-3-(4-chloranyl-3-methyl-phenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid |
| 29354 | J6R | 3 | C42 H66 F N5 O6 S | InChI=1S/C42H66FN5O6S/c1- 9-28(6)37(46-39(51)34-15- 11-12-20-47(34)8)41(52)48 (21-13-10-14-26(2)3)35(27 (4)5)24-36(49)40-45-33(25 -55-40)38(50)44-32(22-29( 7)42(53)54)23-30-16-18-31 (43)19-17-30/h16-19,25-29 ,32,34-37,49H,9-15,20-24H 2,1-8H3,(H,44,50)(H,46,51 )(H,53,54)/t28-,29-,32+,3 4+,35+,36+,37-/m0/s1; XFQABYNPLHNBRH-KHUAJKBRSA-N |
CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O )N(CCCCC(C)C)[C@H](C[C@@H](O)c2scc(n2)C( =O)N[C@H](C[C@H](C)C(O)=O)Cc3ccc(F)cc3)C (C)C; CCC(C)C(C(=O)N(CCCCC(C)C)C(CC(c1nc (cs1)C(=O)NC(Cc2ccc(cc2)F)CC(C)C(=O)O)O) C(C)C)NC(=O)C3CCCCN3C; CC[C@H](C)[C@@H]( C(=O)N(CCCCC(C)C)[C@H](C[C@H](c1nc(cs1)C (=O)N[C@@H](Cc2ccc(cc2)F)C[C@H](C)C(=O)O )O)C(C)C)NC(=O)[C@H]3CCCCN3C; CC[CH](C)[ CH](NC(=O)[CH]1CCCCN1C)C(=O)N(CCCCC(C)C) [CH](C[CH](O)c2scc(n2)C(=O)N[CH](C[CH](C )C(O)=O)Cc3ccc(F)cc3)C(C)C |
(2S,4R)-5-(4-fluorophenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[5-methylhexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbonylamino]pentanoyl]amino]-1-oxidanyl-pentyl]-1,3-thiazol-4-yl]carbonylamino]pentanoic acid |
| 29355 | J6S | 4 | C12 H9 N O5 | InChI=1S/C12H9NO5/c14-11( 12(15)16)4-2-1-3-9-5-7-10 (8-6-9)13(17)18/h1-8H,(H, 15,16)/b3-1+,4-2+; YFKMPGYOVOFESP-ZPUQHVIOSA-N |
c1cc(ccc1C=CC=CC(=O)C(=O)O)[N+](=O)[O-]; c1cc(ccc1/C=C/C=C/C(=O)C(=O)O)[N+](=O)[ O-]; OC(=O)C(=O)C=CC=Cc1ccc(cc1)[N+]([O- ])=O; OC(=O)C(=O)/C=C/C=C/c1ccc(cc1)[N+] ([O-])=O; C(C([C@H]=C\C=C\c1ccc([N+](=O) [O-])cc1)=O)(O)=O |
(3E,5E)-6-(4-nitrophenyl)-2-oxohexa-3,5-dienoic acid; 4-nitro-cinnamylidenepyruvate, bound form |
| 29356 | J6T CHEMBL4548070 |
6 | C23 H23 N O4 | InChI=1S/C23H23NO4/c24-21 (14-25)19-9-4-8-18(12-19) 17-7-3-5-16(11-17)15-28-2 2-10-2-1-6-20(22)13-23(26 )27/h1-12,21,25H,13-15,24 H2,(H,26,27)/t21-/m1/s1; XHLXBWRISOPXQB-OAQYLSRUSA-N |
N[CH](CO)c1cccc(c1)c2cccc(COc3ccccc3CC(O )=O)c2; N[C@H](CO)c1cccc(c1)c2cccc(COc3c cccc3CC(O)=O)c2; c1ccc(c(c1)CC(=O)O)OCc2 cccc(c2)c3cccc(c3)C(CO)N; c1ccc(c(c1)CC( =O)O)OCc2cccc(c2)c3cccc(c3)[C@@H](CO)N |
2-[2-[[3-[3-[(1~{S})-1-azanyl-2-oxidanyl-ethyl]phenyl]phenyl]methoxy]phenyl]ethanoic acid |
| 29357 | J6U | 20 | C38 H37 F2 N7 O8 S2 | InChI=1S/C38H37F2N7O8S2/c 39-26-19-25(20-27(40)22-2 6)21-34(42-35(48)23-44-13 -14-46(24-36(44)49)57(53, 54)30-9-5-28(41)6-10-30)3 7-43-33-4-2-1-3-32(33)38( 50)47(37)29-7-11-31(12-8- 29)56(51,52)45-15-17-55-1 8-16-45/h1-12,19-20,22,34 H,13-18,21,23-24,41H2,(H, 42,48); BUHXAJCVTIHGIR-UHFFFAOYSA-N |
c1ccc2c(c1)C(=O)N(C(=N2)[C@H](Cc3cc(cc(c 3)F)F)NC(=O)CN4CCN(CC4=O)S(=O)(=O)c5ccc( cc5)N)c6ccc(cc6)S(=O)(=O)N7CCOCC7; Nc1cc c(cc1)[S](=O)(=O)N2CCN(CC(=O)N[CH](Cc3cc (F)cc(F)c3)C4=Nc5ccccc5C(=O)N4c6ccc(cc6) [S](=O)(=O)N7CCOCC7)C(=O)C2; Nc1ccc(cc1) [S](=O)(=O)N2CCN(CC(=O)N[C@@H](Cc3cc(F)c c(F)c3)C4=Nc5ccccc5C(=O)N4c6ccc(cc6)[S]( =O)(=O)N7CCOCC7)C(=O)C2; O=S(=O)(N1CCOCC 1)c1ccc(cc1)N1C(=Nc2ccccc2C1=O)C(Cc1cc(F )cc(F)c1)NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1c cc(N)cc1; c1ccc2c(c1)C(=O)N(C(=N2)C(Cc3c c(cc(c3)F)F)NC(=O)CN4CCN(CC4=O)S(=O)(=O) c5ccc(cc5)N)c6ccc(cc6)S(=O)(=O)N7CCOCC7 |
2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-{3-[4-(morpholine-4-sulfonyl)phenyl]-4-oxo-3,4-dihydroquinazolin-2-yl}ethyl]acetamide |
| 29358 | J6V CHEMBL4290883 |
1 | C14 H13 F N4 O6 S | InChI=1S/C14H13FN4O6S/c1- 7-4-8(2-3-10(7)15)17-14(2 1)18-11-5-9(26(16,24)25)6 -12(13(11)20)19(22)23/h2- 6,20H,1H3,(H2,16,24,25)(H 2,17,18,21); NCXBXYIRLDJNEP-UHFFFAOYSA-N |
Cc1cc(ccc1F)NC(=O)Nc2cc(cc(c2O)N(=O)=O)S (=O)(=O)N; Cc1cc(NC(=O)Nc2cc(cc(c2O)[N]( =O)=O)[S](N)(=O)=O)ccc1F; c1cc(F)c(cc1NC (Nc2c(c(cc(c2)S(N)(=O)=O)N(=O)=O)O)=O)C |
3-{[(4-fluoro-3-methylphenyl)carbamoyl]amino}-4-hydroxy-5-nitrobenzene-1-sulfonamide |
| 29359 | J6W ZINC000002563904 |
2 | C10 H10 O S | InChI=1S/C10H10OS/c1-7-2- 3-10-8(4-7)5-9(6-11)12-10 /h2-5,11H,6H2,1H3; NPSSZIBANMLQHP-UHFFFAOYSA-N |
Cc1ccc2sc(CO)cc2c1; Cc1ccc2c(c1)cc(s2)CO | (5-methyl-1-benzothiophen-2-yl)methanol |
| 29360 | J6X ZINC000000169003 |
4 | C12 H9 N O S2 | InChI=1S/C12H9NOS2/c1-7-6 -15-12(13-7)11-10(14)8-4- 2-3-5-9(8)16-11/h2-6,14H, 1H3; CKTCKDPHWPJIPT-UHFFFAOYSA-N |
Cc1csc(n1)c2c(c3ccccc3s2)O; Cc1csc(n1)c2 sc3ccccc3c2O |
2-(4-methyl-1,3-thiazol-2-yl)-1-benzothiophen-3-ol |
| 29361 | J6Z | 6 | C4 H9 O3 S | InChI=1S/C4H10O3S/c1-3-4( 2)8(5,6)7/h4H,3H2,1-2H3,( H,5,6,7)/p-1/t4-/m1/s1; BRXCDHOLJPJLLT-SCSAIBSYSA-M |
CC[C@@H](C)S(=O)(=O)[O-]; CC[C@@H](C)[S] ([O-])(=O)=O; CCC(C)S(=O)(=O)[O-]; [O-]S (=O)(=O)C(C)CC; CC[CH](C)[S]([O-])(=O)=O |
(2R)-butane-2-sulfonate |
| 29362 | J70 | 0 | C24 H24 N6 O4 Pt | InChI=1S/C20H11N3O4.C4H13 N3.Pt/c24-17-11-1-3-13-16 -14(4-2-12(15(11)16)18(25 )22-17)20(27)23(19(13)26) 9-10-5-7-21-8-6-10;5-1-3- 7-4-2-6;/h1-8H,9H2,(H,22, 24,25);7H,1-6H2;; RHZLCJDDMRMAMB-UHFFFAOYSA-N |
c1cc2c3c(ccc4c3c1C(=O)NC4=O)C(=O)N(C2=O) CC5=CC=[N](C=C5)[Pt]67[NH2]CC[NH]6CC[NH2 ]7; [Pt].NCCNCCN.O=C1NC(=O)c2ccc3C(=O)N( Cc4ccncc4)C(=O)c5ccc1c2c35 |
Pt(diethylenetriamine)(2-(pyridin-4-ylmethyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone) |
| 29363 | J71 CHEMBL1233725 ZINC000058638498 |
1 | C12 H13 N5 O5 S | InChI=1S/C12H13N5O5S/c1-2 2-12-10(17(18)19)11(15-7- 16-12)14-6-8-2-4-9(5-3-8) 23(13,20)21/h2-5,7H,6H2,1 H3,(H2,13,20,21)(H,14,15, 16); OZWJHSDFZMDTAH-UHFFFAOYSA-N |
COc1c(c(ncn1)NCc2ccc(cc2)S(=O)(=O)N)[N+] (=O)[O-]; COc1ncnc(NCc2ccc(cc2)[S](N)(=O )=O)c1[N+]([O-])=O; O=S(=O)(N)c1ccc(cc1) CNc2ncnc(OC)c2[N+]([O-])=O |
4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}benzenesulfonamide; 4-{[N-(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}benzenesulfonamide |
| 29364 | J72 DB08011 ZINC000100036232 |
1 | C17 H12 F2 N2 O4 | InChI=1S/C17H12F2N2O4/c18 -11-1-2-14-13(5-11)15(20- 23)17(22)21(14)6-9-3-12(1 9)4-10-7-24-8-25-16(9)10/ h1-5,23H,6-8H2/b20-15+; DXIHOIDYHQSQKJ-HMMYKYKNSA-N |
c1cc2c(cc1F)C(=NO)C(=O)N2Cc3cc(cc4c3OCOC 4)F; c1cc2c(cc1F)/C(=N\O)/C(=O)N2Cc3cc(c c4c3OCOC4)F; O/N=C1/C(=O)N(Cc2cc(F)cc3CO COc23)c4ccc(F)cc14; Fc1cc\2c(cc1)N(C(=O) C/2=N\O)Cc4cc(F)cc3c4OCOC3; ON=C1C(=O)N( Cc2cc(F)cc3COCOc23)c4ccc(F)cc14 |
(3E)-5-fluoro-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1H-indole-2,3-dione 3-oxime |
| 29365 | J73 ZINC000098209035 |
2 | C17 H23 N3 O7 | InChI=1S/C17H23N3O7/c21-8 -11-7-20(19-18-11)6-5-10- 1-3-12(4-2-10)26-17-16(25 )15(24)14(23)13(9-22)27-1 7/h1-4,7,13-17,21-25H,5-6 ,8-9H2/t13-,14-,15+,16+,1 7+/m1/s1; BCFCTVRYNLVCND-NRKLIOEPSA-N |
OC[CH]1O[CH](Oc2ccc(CCn3cc(CO)nn3)cc2)[C H](O)[CH](O)[CH]1O; OC[C@H]1O[C@H](Oc2cc c(CCn3cc(CO)nn3)cc2)[C@@H](O)[C@@H](O)[C @@H]1O; c1cc(ccc1CCn2cc(nn2)CO)O[C@@H]3[ C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O; O(c 1ccc(cc1)CCn2nnc(c2)CO)C3OC(C(O)C(O)C3O) CO; c1cc(ccc1CCn2cc(nn2)CO)OC3C(C(C(C(O3 )CO)O)O)O |
METHANOL TRIAZOL ETHYL PHENYL 1O-ALPHA-D-MANNOPYRANOSIDE |
| 29366 | J74 ZINC000064744339 |
1 | C12 H12 Cl N5 O4 S | InChI=1S/C12H12ClN5O4S/c1 3-11-10(18(19)20)12(17-7- 16-11)15-6-5-8-1-3-9(4-2- 8)23(14,21)22/h1-4,7H,5-6 H2,(H2,14,21,22)(H,15,16, 17); XPZIHQXLSDNLNB-UHFFFAOYSA-N |
c1cc(ccc1CCNc2c(c(ncn2)Cl)[N+](=O)[O-])S (=O)(=O)N; N[S](=O)(=O)c1ccc(CCNc2ncnc(C l)c2[N+]([O-])=O)cc1; O=S(=O)(N)c1ccc(cc 1)CCNc2ncnc(Cl)c2[N+]([O-])=O |
4-{2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethyl}benzenesulfonamide |
| 29367 | J75 CHEMBL1233727 ZINC000058650723 |
1 | C18 H18 N6 O4 S | InChI=1S/C18H18N6O4S/c19- 29(27,28)15-8-6-14(7-9-15 )11-21-18-16(24(25)26)17( 22-12-23-18)20-10-13-4-2- 1-3-5-13/h1-9,12H,10-11H2 ,(H2,19,27,28)(H2,20,21,2 2,23); NWXVSHBDWSMVNZ-UHFFFAOYSA-N |
N[S](=O)(=O)c1ccc(CNc2ncnc(NCc3ccccc3)c2 [N+]([O-])=O)cc1; c1ccc(cc1)CNc2c(c(ncn2 )NCc3ccc(cc3)S(=O)(=O)N)[N+](=O)[O-]; O= S(=O)(N)c1ccc(cc1)CNc3ncnc(NCc2ccccc2)c3 [N+]([O-])=O |
4-({[6-(benzylamino)-5-nitropyrimidin-4-yl]amino}methyl)benzenesulfonamide; 4-{[N-(6-benzylamino-5-nitropyrimidin-4-yl)amino]methyl}benzenesulfonamide |
| 29368 | J76 | 1 | C33 H56 N2 O10 | InChI=1S/C33H56N2O10/c1-3 -5-7-8-10-14-28(39)35-24( 21-44-33-32(43)31(42)30(4 1)26(20-36)45-33)29(40)25 (37)13-11-15-27(38)34-23- 18-16-22(17-19-23)12-9-6- 4-2/h16-19,24-26,29-33,36 -37,40-43H,3-15,20-21H2,1 -2H3,(H,34,38)(H,35,39)/t 24-,25+,26+,29-,30-,31-,3 2+,33-/m0/s1; QRKKVWUBZQVXAZ-CQFDOILESA-N |
CCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C (C(CCCC(=O)Nc2ccc(cc2)CCCCC)O)O; CCCCCCC C(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O )[CH]1O)[CH](O)[CH](O)CCCC(=O)Nc2ccc(CCC CC)cc2; CCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@ H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C @H](O)CCCC(=O)Nc2ccc(CCCCC)cc2; CCCCCCCC (NC(COC1C(C(C(C(O1)CO)O)O)O)C(O)C(O)CCCC (=O)Nc2ccc(cc2)CCCCC)=O; CCCCCCCC(=O)N[C @@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O 1)CO)O)O)O)[C@@H]([C@@H](CCCC(=O)Nc2ccc( cc2)CCCCC)O)O |
(5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(4-pentylphenyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)te trahydro-2H-pyran-2-yl]oxy}octanamide; aGSA[8,P5p] |
| 29369 | J77 CHEMBL298019 DB08012 ZINC000000538202 |
2 | C21 H27 N3 O3 | InChI=1S/C21H27N3O3/c1-3- 26-21(25)18-5-7-19(8-6-18 )27-15-12-17-10-13-24(14- 11-17)20-9-4-16(2)22-23-2 0/h4-9,17H,3,10-15H2,1-2H 3; KCHIOGFOPPOUJC-UHFFFAOYSA-N |
CCOC(=O)c1ccc(cc1)OCCC2CCN(CC2)c3ccc(nn3 )C; O=C(OCC)c3ccc(OCCC2CCN(c1nnc(cc1)C)C C2)cc3; CCOC(=O)c1ccc(OCCC2CCN(CC2)c3ccc (C)nn3)cc1 |
(METHYLPYRIDAZINE PIPERIDINE ETHYLOXYPHENYL)ETHYLACETATE; R77975 |
| 29370 | J78 DB08013 |
3 | C22 H29 N3 O3 | InChI=1S/C22H29N3O3/c1-3- 27-22(26)19-7-9-20(10-8-1 9)28-16-4-5-18-12-14-25(1 5-13-18)21-11-6-17(2)23-2 4-21/h6-11,18H,3-5,12-16H 2,1-2H3; UEIUDEUUVLYRFV-UHFFFAOYSA-N |
CCOC(=O)c1ccc(cc1)OCCCC2CCN(CC2)c3ccc(nn 3)C; CCOC(=O)c1ccc(OCCCC2CCN(CC2)c3ccc(C )nn3)cc1; O=C(OCC)c3ccc(OCCCC2CCN(c1nnc( cc1)C)CC2)cc3 |
(METHYLPYRIDAZINE PIPERIDINE PROPYLOXYPHENYL)ETHYLACETATE; R78206 |
| 29371 | J79 | 1 | C11 H20 N O11 P | InChI=1S/C11H20NO11P/c1-4 (10(15)16)22-9-7(12-5(2)1 3)11(17)23-6(8(9)14)3-21- 24(18,19)20/h4,6-9,11,14, 17H,3H2,1-2H3,(H,12,13)(H ,15,16)(H2,18,19,20)/t4-, 6-,7-,8-,9-,11-/m1/s1; NMEMTQKUEVNSPV-YVNCZSHWSA-N |
C[C@@H](O[C@H]1[C@H](O)[C@@H](CO[P](O)(O )=O)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O; CC( C(=O)O)OC1C(C(OC(C1O)COP(=O)(O)O)O)NC(=O )C; C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O [C@@H]([C@H]1O)COP(=O)(O)O)O)NC(=O)C; C[ CH](O[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH ](O)[CH]1NC(C)=O)C(O)=O |
(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-bis(oxidanyl)-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid |
| 29372 | J7B CHEMBL4475961 ZINC000223802946 |
3 | C22 H20 N2 O3 | InChI=1S/C22H20N2O3/c23-1 4-15-5-3-7-16(11-15)17-8- 4-9-19(12-17)22(27)24-20- 10-2-1-6-18(20)13-21(25)2 6/h1-12H,13-14,23H2,(H,24 ,27)(H,25,26); VEQODTWEXCBUAZ-UHFFFAOYSA-N |
c1ccc(c(c1)CC(=O)O)NC(=O)c2cccc(c2)c3ccc c(c3)CN; NCc1cccc(c1)c2cccc(c2)C(=O)Nc3c cccc3CC(O)=O |
2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid |
| 29373 | J7C ZINC000584905108 |
1 | C12 H18 N8 O3 | InChI=1S/C12H18N8O3/c13-9 -6-10(18-3-17-9)20(4-19-6 )11-8(22)7(21)5(23-11)1-2 -16-12(14)15/h3-5,7-8,11, 21-22H,1-2H2,(H2,13,17,18 )(H4,14,15,16)/t5-,7-,8-, 11-/m1/s1; OIGRVZYOOMUALG-IOSLPCCCSA-N |
NC(=N)NCC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n 2cnc3c(N)ncnc23; [H]/N=C(\N)/NCC[C@@H]1[ C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O; NC(=N)NCC[CH]1O[CH]([CH](O)[CH]1O)n2cnc 3c(N)ncnc23; n1c(c2c(nc1)n(cn2)C3C(C(O)C (CCN/C(N)=N)O3)O)N; c1nc(c2c(n1)n(cn2)C3 C(C(C(O3)CCNC(=N)N)O)O)N |
9-(6-carbamimidamido-5,6-dideoxy-beta-D-ribo-hexofuranosyl)-9H-purin-6-amine |
| 29374 | J7D CHEMBL5572216 |
1 | C6 H14 N O9 P | InChI=1S/C6H14NO9P/c8-3-7 (12)1-4(9)6(11)5(10)2-16- 17(13,14)15/h3-6,9-12H,1- 2H2,(H2,13,14,15)/t4-,5+, 6-/m0/s1; LBJFEFHCTYMJFD-JKUQZMGJSA-N |
C([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O )N(C=O)O; O[C@H](CO[P](O)(O)=O)[C@@H](O) [C@@H](O)CN(O)C=O; OP(OCC(O)C(C(O)CN(O)C =O)O)(=O)O; C(C(C(C(COP(=O)(O)O)O)O)O)N( C=O)O; O[CH](CO[P](O)(O)=O)[CH](O)[CH](O )CN(O)C=O |
1-deoxy-1-[formyl(hydroxy)amino]-5-O-phosphono-D-ribitol |
| 29375 | J7F CHEMBL5198222 ZINC000004828869 |
4 | C18 H21 N O3 | InChI=1S/C18H21NO3/c1-18( 2,3)15-6-4-5-7-16(15)22-1 2-17(21)19-13-8-10-14(20) 11-9-13/h4-11,20H,12H2,1- 3H3,(H,19,21); RUNXUUCDTNJFME-UHFFFAOYSA-N |
CC(C)(C)c1ccccc1OCC(=O)Nc2ccc(cc2)O; CC( C)(C)c1ccccc1OCC(=O)Nc2ccc(O)cc2 |
2-(2-~{tert}-butylphenoxy)-~{N}-(4-hydroxyphenyl)ethanamide |
| 29376 | J7G | 1 | C20 H13 Cl N4 O3 | InChI=1S/C20H13ClN4O3/c21 -18-12-17(7-9-23-18)25-20 (28)24-16-6-8-22-15(11-16 )5-4-13-2-1-3-14(10-13)19 (26)27/h1-3,6-12H,(H,26,2 7)(H2,22,23,24,25,28); ATBXCKLXXDLBAC-UHFFFAOYSA-N |
OC(=O)c1cccc(c1)C#Cc2cc(NC(=O)Nc3ccnc(Cl )c3)ccn2; C(=O)(Nc2cc(C#Cc1cccc(c1)C(O)= O)ncc2)Nc3cc(Cl)ncc3; c1cc(cc(c1)C(=O)O) C#Cc2cc(ccn2)NC(=O)Nc3ccnc(c3)Cl |
3-[(4-{[(2-chloropyridin-4-yl)carbamoyl]amino}pyridin-2-yl)ethynyl]benzoic acid |
| 29377 | J7H ZINC000002048333 |
0 | C8 H17 N O2 | InChI=1S/C8H17NO2/c1-3-4- 5-6-8(2,9)7(10)11/h3-6,9H 2,1-2H3,(H,10,11)/t8-/m1/ s1; HENXVCQQPFPENU-MRVPVSSYSA-N |
CCCCC[C@](C)(C(=O)O)N; CCCCC[C](C)(N)C(O )=O; CCCCCC(C)(C(=O)O)N; CCCCC[C@@](C)(N )C(O)=O |
(2~{R})-2-azanyl-2-methyl-heptanoic acid |
| 29378 | J7I | 1 | C29 H36 N8 O3 S2 | InChI=1S/C29H36N8O3S2/c1- 5-10-37(29-32-22(18-41-29 )28-33-26(30)17-27(31)34- 28)23-15-20(7-6-19(23)2)2 1-8-9-25(24(16-21)40-4)42 (38,39)36-13-11-35(3)12-1 4-36/h6-9,15-18H,5,10-14H 2,1-4H3,(H4,30,31,33,34); VYVDDCIZEXCGHT-UHFFFAOYSA-N |
CCCN(c1cc(ccc1C)c2ccc(c(c2)OC)S(=O)(=O)N 3CCN(CC3)C)c4nc(cs4)c5nc(cc(n5)N)N; CCCN (c1scc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4cc c(c(OC)c4)[S](=O)(=O)N5CCN(C)CC5 |
2-[2-[[5-[3-methoxy-4-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-2-methyl-phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine |
| 29379 | J7J | 1 | C18 H13 Br Cl N5 O2 S | InChI=1S/C18H13BrClN5O2S/ c19-16-13(5-4-10-2-1-3-11 (6-10)9-26)25-28-17(16)24 -18(27)23-14-7-15(20)22-8 -12(14)21/h1-3,6-8,26H,9, 21H2,(H2,22,23,24,27); SCBJKSKAVQQJMV-UHFFFAOYSA-N |
c1c(ncc(c1NC(=O)Nc2c(c(ns2)C#Cc3cc(CO)cc c3)Br)N)Cl; c1cc(cc(c1)C#Cc2c(c(sn2)NC(= O)Nc3cc(ncc3N)Cl)Br)CO; Nc1cnc(Cl)cc1NC( =O)Nc2snc(C#Cc3cccc(CO)c3)c2Br |
N-(5-amino-2-chloropyridin-4-yl)-N'-(4-bromo-3-{[3-(hydroxymethyl)phenyl]ethynyl}-1,2-thiazol-5-yl)urea |
| 29380 | J7L CHEMBL5527920 |
2 | C15 H15 Cl N6 O | InChI=1S/C15H15ClN6O/c1-1 7-12-11-13(21-15(16)20-12 )22(8-19-11)7-9-4-3-5-10( 6-9)14(23)18-2/h3-6,8H,7H 2,1-2H3,(H,18,23)(H,17,20 ,21); CRLYUORNSDIKQL-UHFFFAOYSA-N |
CNC(=O)c1cccc(Cn2cnc3c(NC)nc(Cl)nc23)c1; CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)C(=O) NC |
3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]-~{N}-methyl-benzamide |
| 29381 | J7M | 4 | C19 H19 N3 O2 | InChI=1S/C19H19N3O2/c1-21 -16-8-4-3-7-15(16)20-18(2 1)10-11-22-12-13-24-17-9- 5-2-6-14(17)19(22)23/h2-9 H,10-13H2,1H3; QIXOTKYBSGRICV-UHFFFAOYSA-N |
Cn1c2ccccc2nc1CCN1CCOc2ccccc2C1=O; Cn1c( CCN2CCOc3ccccc3C2=O)nc4ccccc14; Cn1c2ccc cc2nc1CCN3CCOc4ccccc4C3=O |
4-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-1,4-benzoxazepin-5(2H)-one |
| 29382 | J7N | 1 | H3 Mo2 O5 | InChI=1S/2Mo.3H2O.2O/h;;3 *1H2;;/q+1;+2;;;;;/p-3; AUVZZTGQIKYYRK-UHFFFAOYSA-K |
O[Mo]1O[Mo](O1)(O)O; O[Mo]1O[Mo](O)(O)O1 | 2,2,4-tris(oxidanyl)-1,3-dioxa-2$l^{4},4$l^{3}-dimolybdacyclobutane |
| 29383 | J7O | 1 | C31 H28 Br N5 O5 | InChI=1S/C31H28BrN5O5/c1- 33-29(39)24-12-21(32)13-2 7(37(41)42)28(24)35-10-9- 31(17-35)18-36(16-26(31)1 9-5-3-2-4-6-19)30(40)25-1 5-34-14-20-11-22(38)7-8-2 3(20)25/h2-8,11-15,26,38H ,9-10,16-18H2,1H3,(H,33,3 9)/t26-,31+/m1/s1; CFAZYCDVXXGVDB-NEEKEDPPSA-N |
CNC(=O)c1cc(cc(c1N2CCC3(C2)CN(CC3c4ccccc 4)C(=O)c5cncc6c5ccc(c6)O)[N+](=O)[O-])Br ; CNC(=O)c1cc(cc(c1N2CC[C@]3(C2)CN(C[C@@ H]3c4ccccc4)C(=O)c5cncc6c5ccc(c6)O)[N+]( =O)[O-])Br; CNC(=O)c1cc(Br)cc(c1N2CC[C@] 3(C2)CN(C[C@@H]3c4ccccc4)C(=O)c5cncc6cc( O)ccc56)[N+]([O-])=O; CNC(=O)c1cc(Br)cc( c1N2CC[C]3(C2)CN(C[CH]3c4ccccc4)C(=O)c5c ncc6cc(O)ccc56)[N+]([O-])=O |
5-bromanyl-~{N}-methyl-3-nitro-2-[(4~{R},5~{S})-2-(7-oxidanylisoquinolin-4-yl)carbonyl-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]benzamide |
| 29384 | J7Q | 0 | H Mo7 O26 | InChI=1S/7Mo.19H2O.7O/h;; ;;;;;19*1H2;;;;;;;/q2*+1; 3*+3;2*+4;;;;;;;;;;;;;;;; ;;;;;;;;;;/p-19; JETHCXFIMFVFFB-UHFFFAOYSA-A |
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O[Mo ]O[Mo]1O[Mo](O[Mo])O[Mo]O[Mo](O[Mo])O1; O[Mo]O[Mo]1(O[Mo](O[Mo](O[Mo](O1)([O])([ O])([O])O[Mo]([O])([O])([O])[O])([O])([O ])([O])[O])([O])([O])([O])O[Mo]([O])([O] )[O])[O] |
tetrakis($l^{1}-oxidanyl)-[[2,2,2,4,4,4,4,6,6,6,8-undecakis($l^{1}-oxidanyl)-8-(oxidanylmolybdeniooxy)-6-[tris($l^{1}-oxidanyl)molybdeniooxy]-1,3,5,7-tetraoxa-2$l^{6},4$l^{6},6$l^{6},8$l^{4}-tetramolybdacyclooct-2-yl]oxy]molybdenum |
| 29385 | J7R CHEMBL5404334 DB21737 |
8 | C24 H24 Br N5 O4 | InChI=1S/C24H24BrN5O4/c1- 26-23(31)17-10-15(25)11-2 1(30(33)34)22(17)28-19-8- 4-5-9-20(19)29-24(32)18-1 3-27-12-14-6-2-3-7-16(14) 18/h2-3,6-7,10-13,19-20,2 8H,4-5,8-9H2,1H3,(H,26,31 )(H,29,32)/t19-,20+/m1/s1; BPLNOSFMIIASSJ-UXHICEINSA-N |
CNC(=O)c1cc(cc(c1NC2CCCCC2NC(=O)c3cncc4c 3cccc4)N(=O)=O)Br; CNC(=O)c1cc(Br)cc(c1N [C@@H]2CCCC[C@@H]2NC(=O)c3cncc4ccccc34)[ N](=O)=O; CNC(=O)c1cc(Br)cc(c1N[CH]2CCCC [CH]2NC(=O)c3cncc4ccccc34)[N](=O)=O; CNC (=O)c1cc(cc(c1N[C@@H]2CCCC[C@@H]2NC(=O)c 3cncc4c3cccc4)N(=O)=O)Br |
~{N}-[(1~{S},2~{R})-2-[[4-bromanyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]isoquinoline-4-carboxamide |
| 29386 | J7S | 3 | C16 H12 Cl N5 O2 | InChI=1S/C16H12ClN5O2/c1- 24-9-4-5-12-11(7-9)19-13( 23)8-22(12)15-10-3-2-6-18 -14(10)20-16(17)21-15/h2- 7H,8H2,1H3,(H,19,23); ONXVMYQYSMSLML-UHFFFAOYSA-N |
COc1ccc2c(c1)NC(=O)CN2c3c4cccnc4nc(n3)Cl ; O=C1CN(c2c(N1)cc(OC)cc2)c4c3c(nccc3)nc (n4)Cl; COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc 4ncccc34 |
4-(2-chloropyrido[2,3-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one |
| 29387 | J7T | 2 | Mo9 O31 | InChI=1S/9Mo.18H2O.13O/h; ;;;;;;;;18*1H2;;;;;;;;;;; ;;/q2*+1;5*+2;2*+3;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;/ p-18; OPVBNKHERKYGEI-UHFFFAOYSA-A |
[O][Mo]([O])([O])O[Mo]12(O[Mo]34(O1[Mo]5 67(O2[Mo]89(O5[Mo]1(O8)(O[Mo]2(O1[Mo]1(O 63[Mo](O12)(O4)(O7)([O])[O])(O9)[O])([O] )([O])[O])([O])[O])([O])[O])[O])([O])[O] )([O])[O]; O.O.O.O.O.O.O.O.O.O.O.O.O.O.O .O.O.O.[Mo]O[Mo]1O[Mo]2O[Mo]3O[Mo]4(O1)O [Mo]56O[Mo](O[Mo]7O[Mo](O7)(O5)O6)[O]234 |
molybdate cluster |
| 29388 | J7U | 3 | C44 H28 Cr N4 | InChI=1S/C44H28N4.Cr/c1-5 -13-29(14-6-1)41-33-21-23 -35(45-33)42(30-15-7-2-8- 16-30)37-25-27-39(47-37)4 4(32-19-11-4-12-20-32)40- 28-26-38(48-40)43(31-17-9 -3-10-18-31)36-24-22-34(4 1)46-36;/h1-28H;/q-2;+2/b 41-33-,41-34-,42-35-,42-3 7-,43-36-,43-38-,44-39-,4 4-40-;; NOFMEAOHIQIURG-DAJBKUBHSA-N |
[Cr]1N2C3=C(c4ccccc4)C5=NC(=C(c6ccccc6)c 7ccc(n17)C(=C8C=CC(=N8)C(=C2C=C3)c9ccccc 9)c%10ccccc%10)C=C5; c1ccc(cc1)C2=C3C=CC 4=[N]3[Cr]56n7c2ccc7C(=C8[N]5=C(C=C8)C(= C9N6C(=C4c1ccccc1)C=C9)c1ccccc1)c1ccccc1 |
chromium-5,10,15,20-tetraphenylporphyrin |
| 29389 | J7V ZINC000098209036 |
2 | C24 H29 N7 O12 P2 | InChI=1S/C24H29N7O12P2/c1 -3-30(4-2)13-6-5-12-7-14( 24(34)42-15(12)8-13)22(33 )29-17-16(9-40-45(38,39)4 3-44(35,36)37)41-23(19(17 )32)31-11-28-18-20(25)26- 10-27-21(18)31/h5-8,10-11 ,16-17,19,23,32H,3-4,9H2, 1-2H3,(H,29,33)(H,38,39)( H2,25,26,27)(H2,35,36,37) /t16-,17-,19-,23-/m1/s1; XAOIOCVKONGQFV-ZLFGVDQTSA-N |
CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)C(=O)NC3C( OC(C3O)n4cnc5c4ncnc5N)COP(=O)(O)OP(=O)(O )O; CCN(CC)c1ccc2C=C(C(=O)N[CH]3[CH](O)[ CH](O[CH]3CO[P](O)(=O)O[P](O)(O)=O)n4cnc 5c(N)ncnc45)C(=O)Oc2c1; CCN(CC)c1ccc2C=C (C(=O)N[C@H]3[C@@H](O)[C@@H](O[C@@H]3CO[ P](O)(=O)O[P](O)(O)=O)n4cnc5c(N)ncnc45)C (=O)Oc2c1; O=C1Oc5cc(N(CC)CC)ccc5C=C1C(= O)NC4C(OC(n3cnc2c(ncnc23)N)C4O)COP([O-]) (=O)OP([O-])([O-])=O; CCN(CC)c1ccc2c(c1) OC(=O)C(=C2)C(=O)N[C@@H]3[C@H](O[C@H]([C @@H]3O)n4cnc5c4ncnc5N)CO[P@@](=O)(O)OP(= O)(O)O |
3'-(7-diethylaminocoumarin-3-carbonylamino)-3'-deoxy-ADP |
| 29390 | J7W | 1 | C27 H31 N9 O S | InChI=1S/C27H31N9OS/c1-17 -3-8-20(13-21(17)31-27-32 -22(16-38-27)25-33-23(28) 14-24(29)34-25)30-26(37)1 9-6-4-18(5-7-19)15-36-11- 9-35(2)10-12-36/h3-8,13-1 4,16H,9-12,15H2,1-2H3,(H, 30,37)(H,31,32)(H4,28,29, 33,34); AWHDUBFHMBQEJL-UHFFFAOYSA-N |
Cc1ccc(cc1Nc2nc(cs2)c3nc(cc(n3)N)N)NC(=O )c4ccc(cc4)CN5CCN(CC5)C; CN1CCN(CC1)Cc2c cc(cc2)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5nc(N) cc(N)n5)c3 |
N-[3-[[4-[4,6-bis(azanyl)pyrimidin-2-yl]-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide |
| 29391 | J7X | 4 | C44 H28 Mn N4 | InChI=1S/C44H28N4.Mn/c1-5 -13-29(14-6-1)41-33-21-23 -35(45-33)42(30-15-7-2-8- 16-30)37-25-27-39(47-37)4 4(32-19-11-4-12-20-32)40- 28-26-38(48-40)43(31-17-9 -3-10-18-31)36-24-22-34(4 1)46-36;/h1-28H;/q-2;+2/b 41-33-,41-34-,42-35-,42-3 7-,43-36-,43-38-,44-39-,4 4-40-;; SEVKCRJDNPAWQG-DAJBKUBHSA-N |
c1ccc(cc1)C2=C3C=CC4=[N]3[Mn]56n7c2ccc7C (=C8[N]5=C(C=C8)C(=C9N6C(=C4c1ccccc1)C=C 9)c1ccccc1)c1ccccc1; [Mn]1N2C3=C(c4ccccc 4)C5=NC(=C(c6ccccc6)c7ccc(n17)C(=C8C=CC( =N8)C(=C2C=C3)c9ccccc9)c%10ccccc%10)C=C5 |
Mn-5,10,15,20-Tetraphenylporphyrin |
| 29392 | J7Z ZINC000263620449 |
2 | C53 H80 O15 | InChI=1S/C53H80O15/c1-3-5 -7-9-11-13-15-17-19-20-22 -23-25-27-29-31-33-35-44( 55)63-38-41(66-45(56)36-3 4-32-30-28-26-24-21-18-16 -14-12-10-8-6-4-2)39-64-5 2-51(62)49(60)47(58)43(68 -52)40-65-53-50(61)48(59) 46(57)42(37-54)67-53/h5-8 ,11-14,17-19,21-23,26-29, 32,34,41-43,46-54,57-62H, 3-4,9-10,15-16,20,24-25,3 0-31,33,35-40H2,1-2H3/b7- 5-,8-6-,13-11-,14-12-,19- 17-,21-18-,23-22-,28-26-, 29-27-,34-32-/t41-,42-,43 -,46+,47+,48+,49+,50-,51- ,52-,53+/m1/s1; GBUVPODJTFTLEC-ZHVHOYJFSA-N |
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC1C(C (C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)OC (=O)CC=CCC=CCC=CCC=CCC=CCC; CC\C=C/C/C=C \C\C=C/C/C=C\C\C=C/CCCC(=O)OC[C@H](CO[C@ @H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@ H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC( =O)C\C=C/C/C=C\C\C=C/C/C=C\C\C=C/CC; CC/ C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C @H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1) CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO) O)O)O)O)O)O)OC(=O)C/C=C\C/C=C\C/C=C\C/C= C\C/C=C\CC; CCC=CCC=CCC=CCC=CCC=CCCCC(=O )OC[CH](CO[CH]1O[CH](CO[CH]2O[CH](CO)[CH ](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O)O C(=O)CC=CCC=CCC=CCC=CCC=CCC; O=C(OCC(OC( =O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC1 OC(C(O)C(O)C1O)COC2OC(CO)C(O)C(O)C2O)CCC \C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
(2S)-3-[(6-O-alpha-D-galactopyranosyl-beta-D-galactopyranosyl)oxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate |
| 29393 | J80 DB08014 ZINC000006403741 |
2 | C23 H31 N3 O3 | InChI=1S/C23H31N3O3/c1-3- 28-23(27)20-8-10-21(11-9- 20)29-17-5-4-6-19-13-15-2 6(16-14-19)22-12-7-18(2)2 4-25-22/h7-12,19H,3-6,13- 17H2,1-2H3; AQILFLLHLFBLLG-UHFFFAOYSA-N |
O=C(OCC)c3ccc(OCCCCC2CCN(c1nnc(cc1)C)CC2 )cc3; CCOC(=O)c1ccc(cc1)OCCCCC2CCN(CC2)c 3ccc(nn3)C; CCOC(=O)c1ccc(OCCCCC2CCN(CC2 )c3ccc(C)nn3)cc1 |
(METHYLPYRIDAZINE PIPERIDINE BUTYLOXYPHENYL)ETHYLACETATE; R80633 |
| 29394 | J81 | 1 | C31 H60 N2 O10 | InChI=1S/C31H60N2O10/c1-3 -5-7-9-10-12-14-19-32-25( 36)18-15-16-23(35)27(38)2 2(33-26(37)17-13-11-8-6-4 -2)21-42-31-30(41)29(40)2 8(39)24(20-34)43-31/h22-2 4,27-31,34-35,38-41H,3-21 H2,1-2H3,(H,32,36)(H,33,3 7)/t22-,23+,24+,27-,28-,2 9-,30+,31-/m0/s1; QUBHDGTYIZZPAX-IPRPYECBSA-N |
CCCCCCCCCNC(=O)CCC[C@H]([C@H]([C@H](CO[C @@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O) O)NC(=O)CCCCCCC)O)O; CCCCCCCCCNC(=O)CCCC (C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCC CC)O)O; CCCCCCCCCNC(=O)CCC[C@@H](O)[C@@H ](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H ](O)[C@H]1O)NC(=O)CCCCCCC; CCCCCCCCCNC(= O)CCC[CH](O)[CH](O)[CH](CO[CH]1O[CH](CO) [CH](O)[CH](O)[CH]1O)NC(=O)CCCCCCC; CCCC CCCCCNC(CCCC(C(C(NC(CCCCCCC)=O)COC1C(C(C (C(O1)CO)O)O)O)O)O)=O |
(5R,6S,7S)-5,6-dihydroxy-N-nonyl-7-(octanoylamino)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name) |
| 29395 | J82 CHEMBL3112866 ZINC000068248353 |
4 | C19 H22 N4 O3 | InChI=1S/C19H22N4O3/c1-13 -10-14-4-2-3-5-15(14)23(1 3)19(25)11-16-20-17(12-18 (24)21-16)22-6-8-26-9-7-2 2/h2-5,12-13H,6-11H2,1H3, (H,20,21,24)/t13-/m0/s1; UAXHPOBBKRWJGA-ZDUSSCGKSA-N |
CC1Cc2ccccc2N1C(=O)CC3=NC(=CC(=O)N3)N4CC OCC4; C[C@H]1Cc2ccccc2N1C(=O)CC3=NC(=CC( =O)N3)N4CCOCC4; C[CH]1Cc2ccccc2N1C(=O)CC 3=NC(=CC(=O)N3)N4CCOCC4; O=C1C=C(N=C(N1) CC(=O)N3c2ccccc2CC3C)N4CCOCC4 |
2-[2-(2-METHYL-2,3-DIHYDRO-INDOL-1-YL)-2-OXO-ETHYL]-6-MORPHOLIN-4-YL-3H-PYRIMIDIN-4-ONE |
| 29396 | J83 | 3 | C44 H28 Co N4 | InChI=1S/C44H28N4.Co/c1-5 -13-29(14-6-1)41-33-21-23 -35(45-33)42(30-15-7-2-8- 16-30)37-25-27-39(47-37)4 4(32-19-11-4-12-20-32)40- 28-26-38(48-40)43(31-17-9 -3-10-18-31)36-24-22-34(4 1)46-36;/h1-28H;/q-2;+2/b 41-33-,41-34-,42-35-,42-3 7-,43-36-,43-38-,44-39-,4 4-40-;; LSZLYWSRWXFMOI-DAJBKUBHSA-N |
[Co]1n2c3ccc2C(=C4C=CC(=N4)C(=C5C=CC(=C( c6ccccc6)C7=NC(=C3c8ccccc8)C=C7)N15)c9cc ccc9)c%10ccccc%10; c1ccc(cc1)C2=C3C=CC4= [N]3[Co]56n7c2ccc7C(=C8[N]5=C(C=C8)C(=C9 N6C(=C4c1ccccc1)C=C9)c1ccccc1)c1ccccc1 |
Co-5,10,15,20-Tetraphenylporphyrin |
| 29397 | J84 ZINC000000143018 |
7 | C10 H7 Cl2 N7 | InChI=1S/C10H7Cl2N7/c11-5 -1-2-8(7(12)3-5)19-9(13)6 (4-14-19)10-15-17-18-16-1 0/h1-4H,13H2,(H,15,16,17, 18); PZJPDMQBQCJCAX-UHFFFAOYSA-N |
c1cc(c(cc1Cl)Cl)n2c(c(cn2)c3[nH]nnn3)N; Nc1n(ncc1c2[nH]nnn2)c3ccc(Cl)cc3Cl; c1(n nnn1)c3cnn(c2ccc(cc2Cl)Cl)c3N |
1-(2,4-dichlorophenyl)-4-(1H-tetrazol-5-yl)-1H-pyrazol-5-amine |
| 29398 | J85 | 1 | H3 Mo5 O11 | InChI=1S/5Mo.8H2O.3O/h;;; ;;8*1H2;;;/q4*+1;+4;;;;;; ;;;;;/p-8; VWFFRZIWORKLLY-UHFFFAOYSA-F |
O.O.O.O.O.[Mo].O[Mo]O[Mo]O.O[Mo]O[Mo]=O; O[Mo]O([Mo]O)[Mo](=O)([O])O([Mo]O)[Mo]( [O])([O])([O])[O] |
[[[bis(oxidanylmolybdenio)-$l^{3}-oxidanyl]-$l^{1}-oxidanyl-oxidanylidene-molybdenio]-(oxidanylmolybdenio)-$l^{3}-oxidanyl]-tetrakis($l^{1}-oxidanyl)molybdenum |
| 29399 | J86 CHEMBL86313 ZINC000003995483 |
2 | C11 H13 Br N3 O5 P | InChI=1S/C11H13BrN3O5P/c1 -5(21(18,19)20)13-4-6-2-7 (12)3-8-9(6)15-11(17)10(1 6)14-8/h2-3,5,13H,4H2,1H3 ,(H,14,16)(H,15,17)(H2,18 ,19,20)/t5-/m0/s1; DPFHVUSPVHRVFL-YFKPBYRVSA-N |
CC(NCc1cc(cc2c1NC(=O)C(=O)N2)Br)P(=O)(O) O; C[C@@H](NCc1cc(cc2c1NC(=O)C(=O)N2)Br) P(=O)(O)O; C[CH](NCc1cc(Br)cc2NC(=O)C(=O )Nc12)[P](O)(O)=O; C[C@@H](NCc1cc(Br)cc2 NC(=O)C(=O)Nc12)[P](O)(O)=O |
[(1S)-1-[[7-bromanyl-2,3-bis(oxidanylidene)-1,4-dihydroquinoxalin-5-yl]methylamino]ethyl]phosphonic acid |
| 29400 | J87 | 2 | C20 H20 N4 O3 S | InChI=1S/C20H20N4O3S/c1-2 6-17-11-15(24-7-9-27-10-8 -24)4-5-16(17)23-19(25)18 -13-22-20(28-18)14-3-2-6- 21-12-14/h2-6,11-13H,7-10 H2,1H3,(H,23,25); SAACSZSWNHZEBE-UHFFFAOYSA-N |
c4(c1cnccc1)ncc(C(Nc2c(cc(cc2)N3CCOCC3)O C)=O)s4; COc1cc(ccc1NC(=O)c2cnc(s2)c3ccc nc3)N4CCOCC4; COc1cc(ccc1NC(=O)c2sc(nc2) c3cccnc3)N4CCOCC4 |
N-[2-methoxy-4-(morpholin-4-yl)phenyl]-2-(pyridin-3-yl)-1,3-thiazole-5-carboxamide |