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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 48201 | YDI CHEMBL452021 ZINC000034021557 |
1 | C16 H20 N4 O3 S | InChI=1S/C16H20N4O3S/c1-2 0(2)7-8-23-11-5-3-10(4-6- 11)13-9-12(14(17)21)15(24 -13)19-16(18)22/h3-6,9H,7 -8H2,1-2H3,(H2,17,21)(H3, 18,19,22); RFSVVCBVIFWEMZ-UHFFFAOYSA-N |
CN(C)CCOc1ccc(cc1)c2cc(c(s2)NC(=O)N)C(=O )N; O=C(Nc1sc(cc1C(=O)N)c2ccc(OCCN(C)C)c c2)N; CN(C)CCOc1ccc(cc1)c2sc(NC(N)=O)c(c 2)C(N)=O |
5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE |
| 48202 | YDJ CHEMBL2041933 DB12242 ZINC000033359230 |
7 | C17 H19 F N4 O2 S | InChI=1S/C17H19FN4O2S/c18 -11-4-1-3-10(7-11)14-8-13 (22-17(19)24)15(25-14)16( 23)21-12-5-2-6-20-9-12/h1 ,3-4,7-8,12,20H,2,5-6,9H2 ,(H,21,23)(H3,19,22,24)/t 12-/m0/s1; IAYGCINLNONXHY-LBPRGKRZSA-N |
c1cc(cc(c1)F)c2cc(c(s2)C(=O)N[C@H]3CCCNC 3)NC(=O)N; c1cc(cc(c1)F)c2cc(c(s2)C(=O)N C3CCCNC3)NC(=O)N; NC(=O)Nc1cc(sc1C(=O)N[ CH]2CCCNC2)c3cccc(F)c3; NC(=O)Nc1cc(sc1C (=O)N[C@H]2CCCNC2)c3cccc(F)c3; O=C(c1sc( cc1NC(=O)N)c2cccc(F)c2)NC3CCCNC3 |
5-(3-fluorophenyl)-N-[(3S)-3-piperidyl]-3-ureido-thiophene-2-carboxamide |
| 48203 | YDK CHEMBL487273 ZINC000045498140 |
1 | C17 H20 N4 O2 S | InChI=1S/C17H20N4O2S/c18- 17(23)21-16-13(15(22)20-1 2-7-4-8-19-10-12)9-14(24- 16)11-5-2-1-3-6-11/h1-3,5 -6,9,12,19H,4,7-8,10H2,(H ,20,22)(H3,18,21,23)/t12- /m0/s1; UXZRCIBKIDILEF-LBPRGKRZSA-N |
O=C(Nc2sc(cc2C(=O)NC1CCCNC1)c3ccccc3)N; NC(=O)Nc1sc(cc1C(=O)N[CH]2CCCNC2)c3ccccc 3; c1ccc(cc1)c2cc(c(s2)NC(=O)N)C(=O)NC3C CCNC3; c1ccc(cc1)c2cc(c(s2)NC(=O)N)C(=O) N[C@H]3CCCNC3; NC(=O)Nc1sc(cc1C(=O)N[C@H ]2CCCNC2)c3ccccc3 |
2-(CARBAMOYLAMINO)-5-PHENYL-N-[(3S)-PIPERIDIN-3-YL]THIOPHENE-3-CARBOXAMIDE |
| 48204 | YDL | 21 | C21 H32 F3 N5 O5 | InChI=1S/C21H32F3N5O5/c1- 20(2,3)15(28-19(33)34-4)1 8(32)29-10-12(21(22,23)24 )8-14(29)17(31)27-13(9-25 )7-11-5-6-26-16(11)30/h9, 11-15,25H,5-8,10H2,1-4H3, (H,26,30)(H,27,31)(H,28,3 3)/t11-,12+,13-,14-,15+/m 0/s1; DTVPKRIYQXLPLE-AIEDFZFUSA-N |
COC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O )N[C@@H](C[C@@H]2CCNC2=O)C=N)C(F)(F)F)C( C)(C)C; CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[ C@H]1C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=N)C( F)(F)F)NC(=O)OC; COC(=O)N[CH](C(=O)N1C[C H](C[CH]1C(=O)N[CH](C[CH]2CCNC2=O)C=N)C( F)(F)F)C(C)(C)C; CC(C)(C)C(C(=O)N1CC(CC1 C(=O)NC(CC2CCNC2=O)C=N)C(F)(F)F)NC(=O)OC ; FC(F)(F)C1CC(C(=O)NC(C=N)CC2CCNC2=O)N( C1)C(=O)C(NC(=O)OC)C(C)(C)C |
N-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-(trifluoromethyl)-L-prolinamide; Ibuzatrelvir, bound form; N-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-4-(trifluoromethyl)-L-prolinamide, bound form |
| 48205 | YDM ZINC000000057590 |
1 | C15 H17 N O | InChI=1S/C15H17NO/c1-4-15 (17)13-6-5-12-10-14(16(2) 3)8-7-11(12)9-13/h5-10H,4 H2,1-3H3; MPPQGYCZBNURDG-UHFFFAOYSA-N |
CCC(=O)c1ccc2cc(ccc2c1)N(C)C | 1-[6-(dimethylamino)naphthalen-2-yl]propan-1-one; acrylodan, bound form |
| 48206 | YDN CHEMBL5793370 |
1 | C23 H22 F3 N5 O3 | InChI=1S/C23H22F3N5O3/c24 -23(25,26)34-18-5-1-14(2- 6-18)3-8-21(32)30-10-16-1 2-31(13-17(16)11-30)22(33 )15-4-7-19-20(9-15)28-29- 27-19/h1-2,4-7,9,16-17H,3 ,8,10-13H2,(H,27,28,29); YVIMXMIOEDDRKU-UHFFFAOYSA-N |
c1cc(ccc1CCC(=O)N2CC3CN(CC3C2)C(=O)c4ccc 5c(c4)nn[nH]5)OC(F)(F)F; FC(F)(F)Oc1ccc( CCC(=O)N2C[CH]3CN(C[CH]3C2)C(=O)c4ccc5[n H]nnc5c4)cc1; c1cc(ccc1CCC(=O)N2C[C@@H]3 CN(C[C@H]3C2)C(=O)c4ccc5c(c4)nn[nH]5)OC( F)(F)F; FC(F)(F)Oc1ccc(CCC(=O)N2C[C@@H]3 CN(C[C@H]3C2)C(=O)c4ccc5[nH]nnc5c4)cc1; FC(F)(F)Oc1ccc(cc1)CCC(=O)N1CC2CN(CC2C1) C(=O)c1cc2nn[NH]c2cc1 |
1-[(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one |
| 48207 | YDO | 2 | C12 H19 N7 O5 S | InChI=1S/C12H19N7O5S/c1-2 -17-25(22,23)18-3-6-8(20) 9(21)12(24-6)19-5-16-7-10 (13)14-4-15-11(7)19/h4-6, 8-9,12,17-18,20-21H,2-3H2 ,1H3,(H2,13,14,15)/t6-,8- ,9-,12-/m1/s1; YOSUWZOUTJPARI-WOUKDFQISA-N |
CCNS(=O)(=O)NCC1OC(n2cnc3c(N)ncnc32)C(O) C1O; CCNS(=O)(=O)NC[C@@H]1[C@H]([C@H]([C @@H](O1)n2cnc3c2ncnc3N)O)O; CCN[S](=O)(= O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3 c(N)ncnc23; CCNS(=O)(=O)NCC1C(C(C(O1)n2c nc3c2ncnc3N)O)O; CCN[S](=O)(=O)NC[CH]1O[ CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
5'-deoxy-5'-(ethylsulfamamido)adenosine |
| 48208 | YDP ZINC000058639096 |
3 | C28 H37 N5 O6 S2 | InChI=1S/C28H37N5O6S2/c1- 19(2)13-15-32(40(36,37)23 -9-5-21(6-10-23)27(29)34) 25-17-31-18-26(25)33(16-1 4-20(3)4)41(38,39)24-11-7 -22(8-12-24)28(30)35/h5-1 4,25-26,31H,15-18H2,1-4H3 ,(H2,29,34)(H2,30,35)/t25 -,26-/m0/s1; SNNQNFFJBMXSFD-UIOOFZCWSA-N |
O=S(=O)(N(C2C(N(C\C=C(/C)C)S(=O)(=O)c1cc c(C(=O)N)cc1)CNC2)C\C=C(/C)C)c3ccc(C(=O) N)cc3; CC(C)=CCN([CH]1CNC[CH]1N(CC=C(C)C )[S](=O)(=O)c2ccc(cc2)C(N)=O)[S](=O)(=O) c3ccc(cc3)C(N)=O; CC(=CCN(C1CNCC1N(CC=C( C)C)S(=O)(=O)c2ccc(cc2)C(=O)N)S(=O)(=O)c 3ccc(cc3)C(=O)N)C; CC(=CCN([C@H]1CNC[C@@ H]1N(CC=C(C)C)S(=O)(=O)c2ccc(cc2)C(=O)N) S(=O)(=O)c3ccc(cc3)C(=O)N)C; CC(C)=CCN([ C@H]1CNC[C@@H]1N(CC=C(C)C)[S](=O)(=O)c2c cc(cc2)C(N)=O)[S](=O)(=O)c3ccc(cc3)C(N)= O |
(3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine |
| 48209 | YDQ ZINC000002565842 |
1 | C14 H14 Br N O | InChI=1S/C14H14BrNO/c1-16 (2)13-6-5-10-7-12(14(17)9 -15)4-3-11(10)8-13/h3-8H, 9H2,1-2H3; ZEIHZWQYRTVVMA-UHFFFAOYSA-N |
CN(C)c1ccc2cc(ccc2c1)C(=O)CBr; BrCC(=O)c 1ccc2cc(ccc2c1)N(C)C |
2-bromo-1-[6-(dimethylamino)naphthalen-2-yl]ethan-1-one; BADAN |
| 48210 | YDR | 0 | C12 H22 O10 S | InChI=1S/C12H22O10S/c13-1 -3-5(14)8(17)10(19)12(22- 3)23-2-4-6(15)7(16)9(18)1 1(20)21-4/h3-20H,1-2H2/t3 -,4-,5-,6-,7+,8+,9+,10+,1 1+,12-/m1/s1; KLUQTOWGMHJQAC-LBGGPIGOSA-N |
S(CC1OC(O)C(O)C(O)C1O)C2OC(C(O)C(O)C2O)C O; C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1 )SC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)O )O)O)O)O)O)O)O; OC[C@H]1O[C@H](SC[C@H]2O [C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H ](O)[C@@H](O)[C@@H]1O; C(C1C(C(C(C(O1)SC C2C(C(C(C(O2)O)O)O)O)O)O)O)O; OC[CH]1O[C H](SC[CH]2O[CH](O)[CH](O)[CH](O)[CH]2O)[ CH](O)[CH](O)[CH]1O |
6-S-alpha-D-mannopyranosyl-6-thio-alpha-D-mannopyranose |
| 48211 | YDS | 1 | C16 H19 N5 O3 | InChI=1S/C16H19N5O3/c1-16 (2,3)14(22)18-11-7-10(8-1 7)5-6-12(11)24-9-13-19-20 -15(23)21(13)4/h5-7H,9H2, 1-4H3,(H,18,22)(H,20,23); XAIVMWFPGMHHJC-UHFFFAOYSA-N |
CC(C)(C)C(=O)Nc1cc(ccc1OCC2=NNC(=O)N2C)C #N; CC(C)(C)C(=O)Nc1cc(C#N)ccc1OCC1=NNC( =O)N1C; CN1C(=O)NN=C1COc2ccc(cc2NC(=O)C( C)(C)C)C#N |
N-{5-cyano-2-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy]phenyl}-2,2-dimethylpropanamide |
| 48212 | YDT | 2 | C22 H22 F N5 O4 S | InChI=1S/C22H22FN5O4S/c1- 13-21(33(30,31)28-7-5-18- 14(12-28)10-25-26-18)9-19 (27(13)2)22(29)24-11-16-1 5-6-8-32-20(15)4-3-17(16) 23/h3-4,6,8-10H,5,7,11-12 H2,1-2H3,(H,24,29)(H,25,2 6); YVXDXTXKLFZFOI-UHFFFAOYSA-N |
Cn1c(C)c(cc1C(=O)NCc2c(F)ccc3occc23)[S]( =O)(=O)N4CCc5[nH]ncc5C4; Cc1c(cc(n1C)C(= O)NCc2c3ccoc3ccc2F)S(=O)(=O)N4CCc5c(cn[n H]5)C4 |
N-[(5-fluoranyl-1-benzofuran-4-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide |
| 48213 | YDU ZINC000048699782 |
2 | C10 H15 N3 O2 | InChI=1S/C10H15N3O2/c1-7- 11-10(15-13-7)12-9(14)6-8 -4-2-3-5-8/h8H,2-6H2,1H3, (H,11,12,13,14); BXPGKHXJBBUYFC-UHFFFAOYSA-N |
Cc1nc(on1)NC(=O)CC2CCCC2; Cc1noc(NC(=O)C C2CCCC2)n1; O=C(Nc1nc(C)no1)CC1CCCC1 |
2-cyclopentyl-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide |
| 48214 | YDV CHEMBL5862312 |
1 | C24 H23 F3 N6 O3 | InChI=1S/C24H23F3N6O3/c25 -24(26,27)12-36-21-18(13- 1-2-13)5-15(7-28-21)23(35 )33-10-16-8-32(9-17(16)11 -33)22(34)14-3-4-19-20(6- 14)30-31-29-19/h3-7,13,16 -17H,1-2,8-12H2,(H,29,30, 31); KZYHBUWLAUZDFH-UHFFFAOYSA-N |
c1cc2c(cc1C(=O)N3CC4CN(CC4C3)C(=O)c5cc(c (nc5)OCC(F)(F)F)C6CC6)nn[nH]2; c1cc2c(cc 1C(=O)N3C[C@H]4CN(C[C@@H]4C3)C(=O)c5cc(c (nc5)OCC(F)(F)F)C6CC6)nn[nH]2; FC(F)(F)C Oc1ncc(cc1C2CC2)C(=O)N3C[C@@H]4CN(C[C@H] 4C3)C(=O)c5ccc6[nH]nnc6c5; FC(F)(F)COc1n cc(cc1C2CC2)C(=O)N3C[CH]4CN(C[CH]4C3)C(= O)c5ccc6[nH]nnc6c5; FC(F)(F)COc1ncc(cc1C 1CC1)C(=O)N1CC2CN(CC2C1)C(=O)c1cc2nn[NH] c2cc1 |
[(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl][5-cyclopropyl-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methanone |
| 48215 | YDW | 2 | C22 H17 F3 N4 O2 | InChI=1S/C22H17F3N4O2/c1- 26-20(30)16-4-2-3-13(9-16 )12-29-8-7-15-10-14(5-6-1 7(15)21(29)31)18-11-27-28 -19(18)22(23,24)25/h2-11H ,12H2,1H3,(H,26,30)(H,27, 28); HMRNELLDCQBBTQ-UHFFFAOYSA-N |
CNC(=O)c1cccc(c1)CN2C=Cc3cc(ccc3C2=O)c4c n[nH]c4C(F)(F)F; CNC(=O)c1cccc(CN2C=Cc3c c(ccc3C2=O)c4cn[nH]c4C(F)(F)F)c1 |
~{N}-methyl-3-[[1-oxidanylidene-6-[5-(trifluoromethyl)-1~{H}-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide; GNS-2591 |
| 48216 | YDX ZINC000032843422 |
3 | C9 H11 N5 O | InChI=1S/C9H11N5O/c1-13-6 -3-8(12-13)11-9(15)7-14-5 -2-4-10-14/h2-6H,7H2,1H3, (H,11,12,15); DEBBFOBAIIGVSG-UHFFFAOYSA-N |
Cn1ccc(NC(=O)Cn2cccn2)n1; Cn1ccc(n1)NC(= O)Cn2cccn2; O=C(Nc1ccn(C)n1)Cn1cccn1 |
N-(1-methyl-1H-pyrazol-3-yl)-2-(1H-pyrazol-1-yl)acetamide |
| 48217 | YDY CHEMBL4760466 |
1 | C26 H26 F8 N2 O6 S2 | InChI=1S/C26H26F8N2O6S2/c 1-22(38,13-43(2,39)40)21( 37)36-19-11-12-23(44(41,4 2)15-5-3-14(27)4-6-15)16( 19)7-9-18-17(23)8-10-20(3 5-18)24(28,25(29,30)31)26 (32,33)34/h3-6,8,10,16,19 ,38H,7,9,11-13H2,1-2H3,(H ,36,37)/t16-,19+,22+,23-/ m0/s1; ABWRUZQNZVGUGR-SYMSJMEQSA-N |
C[C](O)(C[S](C)(=O)=O)C(=O)N[CH]1CC[C]2( [CH]1CCc3nc(ccc23)C(F)(C(F)(F)F)C(F)(F)F )[S](=O)(=O)c4ccc(F)cc4; CC(CS(=O)(=O)C) (C(=O)NC1CCC2(C1CCc3c2ccc(n3)C(C(F)(F)F) (C(F)(F)F)F)S(=O)(=O)c4ccc(cc4)F)O; C[C@ @](CS(=O)(=O)C)(C(=O)N[C@@H]1CC[C@@]2([C @H]1CCc3c2ccc(n3)C(C(F)(F)F)(C(F)(F)F)F) S(=O)(=O)c4ccc(cc4)F)O; C[C@@](O)(C[S](C )(=O)=O)C(=O)N[C@@H]1CC[C@@]2([C@H]1CCc3 nc(ccc23)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)( =O)c4ccc(F)cc4; c1(C(C(F)(F)F)(F)C(F)(F) F)nc2c(cc1)C3(C(CC2)C(CC3)NC(=O)C(C)(CS( C)(=O)=O)O)S(c4ccc(F)cc4)(=O)=O |
(2S)-N-[(6aS,7R,9aS)-9a-[(4-fluorophenyl)sulfonyl]-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,7,8,9,9a-hexahydro-5H-cyclopenta[f]quinolin-7-yl]-2-hydroxy-2-methyl-3-(methylsulfonyl)propanamide |
| 48218 | YDZ | 4 | C22 H32 N10 O16 P3 S | InChI=1S/C22H31N10O16P3S/ c1-30-7-32(18-11(30)19(36 )29-22(24)28-18)21-15(42- 2)13(34)9(46-21)4-44-50(3 9,40)48-51(41,52)47-49(37 ,38)43-3-8-12(33)14(35)20 (45-8)31-6-27-10-16(23)25 -5-26-17(10)31/h5-9,12-15 ,20-21,33-35H,3-4H2,1-2H3 ,(H7-,23,24,25,26,28,29,3 6,37,38,39,40,41,52)/p+1/ t8-,9-,12-,13-,14-,15-,20 -,21-,51+/m1/s1; LVAVASOWNAXXPY-KVLYALRXSA-O |
C[n+]1cn(c2c1c(nc(n2)N)O)[C@H]3[C@@H]([C @@H]([C@H](O3)COP(=O)(O)O[P@](=O)(OP(=O) (O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6 c5ncnc6N)O)O)S)O)OC; CO[C@@H]1[C@H](O)[C @@H](CO[P](O)(=O)O[P@](S)(=O)O[P](O)(=O) OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c( N)ncnc34)O[C@H]1n5c[n+](C)c6c(O)nc(N)nc5 6; C[n+]1cn(c2c1c(nc(n2)N)O)C3C(C(C(O3)C OP(=O)(O)OP(=O)(OP(=O)(O)OCC4C(C(C(O4)n5 cnc6c5ncnc6N)O)O)S)O)OC; CO[CH]1[CH](O)[ CH](CO[P](O)(=O)O[P](S)(=O)O[P](O)(=O)OC [CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc3 4)O[CH]1n5c[n+](C)c6c(O)nc(N)nc56 |
[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanyl-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate |
| 48219 | YE0 CHEMBL5911746 |
1 | C28 H33 F N4 O6 S | InChI=1S/C28H33FN4O6S/c29 -24-11-22(40(30,36)37)3-4 -23(24)28(35)33-14-20-12- 32(13-21(20)15-33)27(34)1 9-9-25(18-1-2-18)31-26(10 -19)39-16-17-5-7-38-8-6-1 7/h3-4,9-11,17-18,20-21H, 1-2,5-8,12-16H2,(H2,30,36 ,37); PSYZVOHTXPSAHY-UHFFFAOYSA-N |
c1cc(c(cc1S(=O)(=O)N)F)C(=O)N2C[C@H]3CN( C[C@@H]3C2)C(=O)c4cc(nc(c4)OCC5CCOCC5)C6 CC6; c1cc(c(cc1S(=O)(=O)N)F)C(=O)N2CC3CN (CC3C2)C(=O)c4cc(nc(c4)OCC5CCOCC5)C6CC6; N[S](=O)(=O)c1ccc(c(F)c1)C(=O)N2C[CH]3C N(C[CH]3C2)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6 CC6; NS(=O)(=O)c1ccc(c(F)c1)C(=O)N1CC2CN (CC2C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1; N[S](=O)(=O)c1ccc(c(F)c1)C(=O)N2C[C@H]3 CN(C[C@@H]3C2)C(=O)c4cc(OCC5CCOCC5)nc(c4 )C6CC6 |
4-[(3aR,6aS)-5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]-3-fluorobenzene-1-sulfonamide |
| 48220 | YE1 ZINC000196255742 |
42 | C29 H43 N8 O19 P3 | InChI=1S/C29H43N8O19P3/c1 -29(2,24(43)27(44)33-4-3- 19(40)31-5-6-32-20(41)9-1 5-7-16(38)10-17(39)8-15)1 2-53-59(50,51)56-58(48,49 )52-11-18-23(55-57(45,46) 47)22(42)28(54-18)37-14-3 6-21-25(30)34-13-35-26(21 )37/h7-8,10,13-14,18,22-2 4,28,38-39,42-43H,3-6,9,1 1-12H2,1-2H3,(H,31,40)(H, 32,41)(H,33,44)(H,48,49)( H,50,51)(H2,30,34,35)(H2, 45,46,47)/t18-,22-,23-,24 +,28-/m1/s1; MSJGSRHUBFYIJV-CECATXLMSA-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)NCCNC(=O)Cc4cc(O )cc(O)c4; O=C(NCCNC(=O)CCNC(=O)C(O)C(C)( C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc 12)N)C(O)C3OP(=O)(O)O)Cc4cc(O)cc(O)c4; C C(C)(CO[P@](=O)(O)O[P@](=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)NCCNC(=O)Cc4 cc(cc(c4)O)O)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)NCCNC(=O)Cc4cc(O)cc(O)c4; CC( C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc 3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NC CNC(=O)Cc4cc(cc(c4)O)O)O |
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| 48221 | YE2 | 12 | C29 H42 N7 O19 P3 S | InChI=1S/C29H42N7O19P3S/c 1-29(2,24(42)27(43)32-4-3 -19(39)31-5-6-59-20(40)9- 15-7-16(37)10-17(38)8-15) 12-52-58(49,50)55-57(47,4 8)51-11-18-23(54-56(44,45 )46)22(41)28(53-18)36-14- 35-21-25(30)33-13-34-26(2 1)36/h7-10,13-14,18,22-24 ,28,37-38,40-42H,3-6,11-1 2H2,1-2H3,(H,31,39)(H,32, 43)(H,47,48)(H,49,50)(H2, 30,33,34)(H2,44,45,46)/b2 0-9+/t18-,22-,23-,24+,28- /m1/s1; LMMCTIXJVGWLEK-NUSWKBOXSA-N |
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)NCCS\C(O) =C\c4cc(O)cc(O)c4; CC(C)(COP(=O)(O)OP(=O )(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc 3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(= O)NCCS/C(=C/c4cc(cc(c4)O)O)/O)O; CC(C)(C O[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH]( O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH ](O)C(=O)NCCC(=O)NCCSC(O)=Cc4cc(O)cc(O)c 4; CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1 )n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC (=O)NCCSC(=Cc4cc(cc(c4)O)O)O)O |
[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-4-[[3-[2-[(~{E})-2-[3,5-bis(oxidanyl)phenyl]-1-oxidanyl-ethenyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate |
| 48222 | YE3 | 2 | C18 H15 F N2 O5 S | InChI=1S/C18H15FN2O5S/c19 -27(25,26)9-8-20-15-7-2-1 -4-11(15)12-5-3-6-13-16(1 2)21-10-14(17(13)22)18(23 )24/h1-7,10,20H,8-9H2,(H, 21,22)(H,23,24); GBGLBZXZHJILEF-UHFFFAOYSA-N |
FS(=O)(=O)CCNc1ccccc1c1cccc2c1NC=C(C2=O) C(=O)O; c1ccc(c(c1)c2cccc3c2NC=C(C3=O)C( =O)O)NCCS(=O)(=O)F; OC(=O)C1=CNc2c(cccc2 c3ccccc3NCC[S](F)(=O)=O)C1=O |
(8M)-8-(2-{[2-(fluorosulfonyl)ethyl]amino}phenyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid |
| 48223 | YE4 CHEMBL194433 ZINC000028526188 |
2 | C23 H24 Cl N3 O3 | InChI=1S/C23H24ClN3O3/c1- 26-15-20(23(29)25-13-16-2 -5-18(24)6-3-16)22(28)19- 12-17(4-7-21(19)26)14-27- 8-10-30-11-9-27/h2-7,12,1 5H,8-11,13-14H2,1H3,(H,25 ,29); SXLQSQMKOYVAAW-UHFFFAOYSA-N |
c4(ccc(CNC(C1=CN(C)c2ccc(cc2C1=O)CN3CCOC C3)=O)cc4)Cl; CN1C=C(C(=O)c2c1ccc(c2)CN3 CCOCC3)C(=O)NCc4ccc(cc4)Cl; CN1C=C(C(=O) NCc2ccc(Cl)cc2)C(=O)c3cc(CN4CCOCC4)ccc13 |
N-(4-chlorobenzyl)-1-methyl-6-(morpholinomethyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide |
| 48224 | YE5 CHEMBL4206032 |
2 | C17 H16 N4 O2 | InChI=1S/C17H16N4O2/c1-3- 23-16-8-7-12(11(2)22)10-1 5(16)13-5-4-6-14(9-13)17- 18-20-21-19-17/h4-10H,3H2 ,1-2H3,(H,18,19,20,21); XRDCFDYQIVETFM-UHFFFAOYSA-N |
CCOc1ccc(cc1c2cccc(c2)c3n[nH]nn3)C(C)=O; CCOc1ccc(cc1c2cccc(c2)c3n[nH]nn3)C(=O)C |
1-[4-ethoxy-3-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone |
| 48225 | YE6 CHEMBL200849 DB08757 ZINC000004387691 |
2 | C11 H9 Cl N2 O2 | InChI=1S/C11H9ClN2O2/c12- 8-4-2-1-3-7(8)9-5-6-10(16 -9)11(15)14-13/h1-6H,13H2 ,(H,14,15); XQMRHWSGTVEDFG-UHFFFAOYSA-N |
O=C(c2oc(c1c(Cl)cccc1)cc2)NN; NNC(=O)c1o c(cc1)c2ccccc2Cl; c1ccc(c(c1)c2ccc(o2)C( =O)NN)Cl |
5-(2-chlorophenyl)furan-2-carbohydrazide |
| 48226 | YE7 CHEMBL238659 DB08758 ZINC000000434357 |
1 | C12 H10 N4 O | InChI=1S/C12H10N4O/c13-15 -12(17)10-7-16-6-5-8-3-1- 2-4-9(8)11(16)14-10/h1-7H ,13H2,(H,15,17); WSNWYZBDIKCPIG-UHFFFAOYSA-N |
O=C(c1nc2c3c(ccn2c1)cccc3)NN; c1ccc2c(c1 )ccn3c2nc(c3)C(=O)NN; NNC(=O)c1cn2ccc3cc ccc3c2n1 |
IMIDAZO[2,1-A]ISOQUINOLINE-2-CARBOHYDRAZIDE |
| 48227 | YE9 CHEMBL6037724 |
1 | C30 H39 N5 O6 | InChI=1S/C30H39N5O6/c36-2 8-24-5-10-34(17-26(24)41- 32-28)30(38)35-15-21-3-8- 33(9-4-22(21)16-35)29(37) 23-13-25(20-1-2-20)31-27( 14-23)40-18-19-6-11-39-12 -7-19/h13-14,19-22H,1-12, 15-18H2,(H,32,36); MFAFPFCSTKBXTH-UHFFFAOYSA-N |
c1c(cc(nc1C2CC2)OCC3CCOCC3)C(=O)N4CCC5CN (CC5CC4)C(=O)N6CCc7c(onc7O)C6; Oc1noc2CN (CCc12)C(=O)N3C[CH]4CCN(CC[CH]4C3)C(=O)c 5cc(OCC6CCOCC6)nc(c5)C7CC7; c1c(cc(nc1C2 CC2)OCC3CCOCC3)C(=O)N4CC[C@@H]5CN(C[C@@H ]5CC4)C(=O)N6CCc7c(onc7O)C6; Oc1noc2CN(C Cc12)C(=O)N3C[C@H]4CCN(CC[C@H]4C3)C(=O)c 5cc(OCC6CCOCC6)nc(c5)C7CC7; O=C(c1cc(nc( OCC2CCOCC2)c1)C1CC1)N1CCC2CN(CC2CC1)C(=O )N1Cc2onc(O)c2CC1 |
[(3aR,8aS)-6-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}octahydropyrrolo[3,4-d]azepin-2(1H)-yl](3-hydroxy-4,7-dihydro[1,2]oxazolo[5,4-c]pyridin-6(5H)-yl)methanone |
| 48228 | YEA | 2 | C22 H16 F4 N4 O2 | InChI=1S/C22H16F4N4O2/c1- 27-20(31)15-6-12(7-16(23) 9-15)11-30-5-4-14-8-13(2- 3-17(14)21(30)32)18-10-28 -29-19(18)22(24,25)26/h2- 10H,11H2,1H3,(H,27,31)(H, 28,29); OCMZUTUUYBFIFC-UHFFFAOYSA-N |
CNC(=O)c1cc(cc(c1)F)CN2C=Cc3cc(ccc3C2=O) c4cn[nH]c4C(F)(F)F; CNC(=O)c1cc(F)cc(CN2 C=Cc3cc(ccc3C2=O)c4cn[nH]c4C(F)(F)F)c1 |
3-fluoranyl-~{N}-methyl-5-[[1-oxidanylidene-6-[5-(trifluoromethyl)-1~{H}-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide |
| 48229 | YEB ZINC000001718240 |
4 | C6 H14 N2 O3 S | InChI=1S/C6H14N2O3S/c1-7( 2)12(9,10)8-3-5-11-6-4-8/ h3-6H2,1-2H3; OPFOHHASSCNHHQ-UHFFFAOYSA-N |
O=S(=O)(N1CCOCC1)N(C)C; CN(C)[S](=O)(=O) N1CCOCC1; CN(C)S(=O)(=O)N1CCOCC1 |
N,N-dimethylmorpholine-4-sulfonamide |
| 48230 | YEC | 1 | C18 H21 Cl N4 O2 | InChI=1S/C18H21ClN4O2/c1- 18(2,3)12-6-11(8-20)13(19 )7-15(12)25-10-16-22-9-14 (23(16)5)17(24)21-4/h6-7, 9H,10H2,1-5H3,(H,21,24); LPSGOTVERBQNMH-UHFFFAOYSA-N |
CC(C)(C)c1cc(c(cc1OCc2ncc(n2C)C(=O)NC)Cl )C#N; Cn1c(cnc1COc1cc(Cl)c(C#N)cc1C(C)(C )C)C(=O)NC; CNC(=O)c1cnc(COc2cc(Cl)c(cc2 C(C)(C)C)C#N)n1C |
2-[(2-tert-butyl-5-chloro-4-cyanophenoxy)methyl]-N,1-dimethyl-1H-imidazole-5-carboxamide |
| 48231 | YED | 3 | C34 H51 N5 O7 | InChI=1S/C34H51N5O7/c1-5- 22(3)29-33(43)38-19-13-11 -17-28(38)32(42)35-25(15- 8-7-12-18-34(44,45)6-2)30 (40)36-26(31(41)37-29)20- 23-21-39(46-4)27-16-10-9- 14-24(23)27/h9-10,14,16,2 1-22,25-26,28-29,44-45H,5 -8,11-13,15,17-20H2,1-4H3 ,(H,35,42)(H,36,40)(H,37, 41)/t22-,25-,26-,28+,29-/ m0/s1; YTTBRMMMZWYPGH-WLUNDFKZSA-N |
CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(= O)N1)Cc3cn(c4c3cccc4)OC)CCCCCC(CC)(O)O; CC[CH](C)[CH]1NC(=O)[CH](Cc2cn(OC)c3cccc c23)NC(=O)[CH](CCCCCC(O)(O)CC)NC(=O)[CH] 4CCCCN4C1=O; CC[C@H](C)[C@@H]1NC(=O)[C@H ](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC( O)(O)CC)NC(=O)[C@H]4CCCCN4C1=O; CC[C@H]( C)[C@H]1C(=O)N2CCCC[C@@H]2C(=O)N[C@H](C( =O)N[C@H](C(=O)N1)Cc3cn(c4c3cccc4)OC)CCC CCC(CC)(O)O; O=C1C(NC(C(NC(C2N(C(C(N1)C( C)CC)=O)CCCC2)=O)CCCCCC(CC)(O)O)=O)Cc3c4 c(n(c3)OC)cccc4 |
(3S,6S,9S,15aR)-9-[(2S)-butan-2-yl]-3-(6,6-dihydroxyoctyl)-6-[(1-methoxy-1H-indol-3-yl)methyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone |
| 48232 | YEE CHEMBL4548795 |
4 | C27 H31 F N4 O2 | InChI=1S/C27H31FN4O2/c1-1 7(2)31-9-11-32(12-10-31)2 1-7-5-19(6-8-21)22-15-30- 16-23(18(22)3)20-13-24(28 )26(27(29)33)25(14-20)34- 4/h5-8,13-17H,9-12H2,1-4H 3,(H2,29,33); RIWTUJFFSTVYPW-UHFFFAOYSA-N |
Cc1c(cncc1c2cc(c(c(c2)F)C(=O)N)OC)c3ccc( cc3)N4CCN(CC4)C(C)C; COc1cc(cc(F)c1C(N)= O)c2cncc(c2C)c3ccc(cc3)N4CCN(CC4)C(C)C |
2-fluoranyl-6-methoxy-4-[4-methyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-3-yl]benzamide |
| 48233 | YEF ZINC000000608899 |
2 | C13 H16 O4 | InChI=1S/C13H16O4/c1-16-1 1-4-2-10(3-5-11)13(12(14) 15)6-8-17-9-7-13/h2-5H,6- 9H2,1H3,(H,14,15); HUAOQQIUUYXNFN-UHFFFAOYSA-N |
COc1ccc(cc1)C2(CCOCC2)C(=O)O; OC(=O)C1(C COCC1)c1ccc(OC)cc1; COc1ccc(cc1)C2(CCOCC 2)C(O)=O |
4-(4-methoxyphenyl)oxane-4-carboxylic acid |
| 48234 | YEG CHEMBL288998 ZINC000000901228 |
2 | C5 H10 O | InChI=1S/C5H10O/c6-5-3-1- 2-4-5/h5-6H,1-4H2; XCIXKGXIYUWCLL-UHFFFAOYSA-N |
C1CCC(C1)O; OC1CCCC1 | cyclopentanol |
| 48235 | YEH CHEMBL5810348 |
1 | C28 H23 Cl N6 O2 | InChI=1S/C28H23ClN6O2/c29 -16-3-6-23-18(9-16)17-4-1 -14(7-25(17)30-23)27(36)3 4-10-19-20(11-34)22-13-35 (12-21(19)22)28(37)15-2-5 -24-26(8-15)32-33-31-24/h 1-9,19-22,30H,10-13H2,(H, 31,32,33)/t19-,20+,21+,22 ?/m0/s1; UCSZLTVMEILRKY-DJQAVYROSA-N |
c1cc2c3cc(ccc3[nH]c2cc1C(=O)N4CC5C(C4)C6 C5CN(C6)C(=O)c7ccc8c(c7)nn[nH]8)Cl; Clc1 cc2c3ccc(cc3[NH]c2cc1)C(=O)N1CC2C(C1)C1C N(CC21)C(=O)c1cc2nn[NH]c2cc1; c1cc2c3cc( ccc3[nH]c2cc1C(=O)N4C[C@@H]5[C@H](C4)[C@ @H]6[C@H]5CN(C6)C(=O)c7ccc8c(c7)nn[nH]8) Cl; Clc1ccc2[nH]c3cc(ccc3c2c1)C(=O)N4C[C H]5[CH](C4)[CH]6CN(C[CH]56)C(=O)c7ccc8[n H]nnc8c7; Clc1ccc2[nH]c3cc(ccc3c2c1)C(=O )N4C[C@H]5[C@@H](C4)[C@@H]6CN(C[C@H]56)C (=O)c7ccc8[nH]nnc8c7 |
[(3aS,3bS,6aS,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl](6-chloro-9H-carbazol-2-yl)methanone |
| 48236 | YEI | 2 | C22 H19 N3 O3 | InChI=1S/C22H19N3O3/c1-14 -20(13-28-24-14)16-6-7-19 -17(11-16)8-9-25(22(19)27 )12-15-4-3-5-18(10-15)21( 26)23-2/h3-11,13H,12H2,1- 2H3,(H,23,26); MESNOQPYPMFBSZ-UHFFFAOYSA-N |
CNC(=O)c1cccc(CN2C=Cc3cc(ccc3C2=O)c4conc 4C)c1; Cc1c(con1)c2ccc3c(c2)C=CN(C3=O)Cc 4cccc(c4)C(=O)NC |
~{N}-methyl-3-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxidanylidene-isoquinolin-2-yl]methyl]benzamide |
| 48237 | YEJ CHEMBL3590396 ZINC000263620556 |
1 | C20 H28 N4 O4 S | InChI=1S/C20H28N4O4S/c1-1 3-10-15-2-7-22-19(18(15)2 4-20(13)25)23-16-3-6-21-1 1-17(16)28-12-14-4-8-29(2 6,27)9-5-14/h2,7,10,14,16 -17,21H,3-6,8-9,11-12H2,1 H3,(H,22,23)(H,24,25)/t16 -,17-/m1/s1; IMRGYBMGTASFSC-IAGOWNOFSA-N |
CC1=Cc2ccnc(c2NC1=O)NC3CCNCC3OCC4CCS(=O) (=O)CC4; CC1=Cc2ccnc(c2NC1=O)N[C@@H]3CCN C[C@H]3OCC4CCS(=O)(=O)CC4; CC1=Cc2ccnc(N [CH]3CCNC[CH]3OCC4CC[S](=O)(=O)CC4)c2NC1 =O; CC1=Cc2ccnc(N[C@@H]3CCNC[C@H]3OCC4CC [S](=O)(=O)CC4)c2NC1=O |
8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-1H-1,7-naphthyridin-2-one |
| 48238 | YEK | 3 | C8 H15 N O4 S | InChI=1S/C8H15NO4S/c1-8(7 (10)13-2)5-4-6-9(8)14(3,1 1)12/h4-6H2,1-3H3/t8-/m1/ s1; APDJGJFQSBOQHM-MRVPVSSYSA-N |
COC(=O)[C@@]1(C)CCCN1[S](C)(=O)=O; CC1(C CCN1S(=O)(=O)C)C(=O)OC; C[C@@]1(CCCN1S(= O)(=O)C)C(=O)OC; COC(=O)[C]1(C)CCCN1[S]( C)(=O)=O; O=S(C)(=O)N1CCCC1(C)C(=O)OC |
methyl 1-(methanesulfonyl)-2-methyl-D-prolinate |
| 48239 | YEL | 1 | C19 H21 Cl N4 O2 | InChI=1S/C19H21ClN4O2/c1- 19(2,3)13-7-12(9-21)14(20 )8-16(13)26-11-17-22-10-1 5-18(25)23(4)5-6-24(15)17 /h7-8,10H,5-6,11H2,1-4H3; ZDLQARWVZPMLEH-UHFFFAOYSA-N |
CN1CCn2c(COc3cc(Cl)c(cc3C(C)(C)C)C#N)ncc 2C1=O; CC(C)(C)c1cc(c(cc1OCc2ncc3n2CCN(C 3=O)C)Cl)C#N; CC(C)(C)c1cc(C#N)c(Cl)cc1O Cc1ncc2C(=O)N(C)CCn21 |
5-tert-butyl-2-chloro-4-{[(4S)-7-methyl-8-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]methoxy}benzonitrile |
| 48240 | YEM CHEMBL4851511 |
3 | C23 H29 N5 O2 | InChI=1S/C23H29N5O2/c1-4- 5-9-19(26-22(29)16-13-28( 2)14-16)21-24-12-20(25-21 )17-11-15-8-6-7-10-18(15) 27-23(17)30-3/h6-8,10-12, 16,19H,4-5,9,13-14H2,1-3H 3,(H,24,25)(H,26,29)/t19- /m0/s1; AGQQCTCTRABOKI-IBGZPJMESA-N |
O=C(C1CN(C)C1)NC(CCCC)c2nc(cn2)c3c(nc4c( c3)cccc4)OC; CCCC[CH](NC(=O)C1CN(C)C1)c2 [nH]c(cn2)c3cc4ccccc4nc3OC; CCCCC(c1[nH] c(cn1)c2cc3ccccc3nc2OC)NC(=O)C4CN(C4)C; CCCC[C@H](NC(=O)C1CN(C)C1)c2[nH]c(cn2)c3 cc4ccccc4nc3OC; CCCC[C@@H](c1[nH]c(cn1)c 2cc3ccccc3nc2OC)NC(=O)C4CN(C4)C |
N-{(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl}-1-methylazetidine-3-carboxamide |
| 48241 | YEN ZINC000098209636 |
1 | C21 H30 N5 O11 P | InChI=1S/C21H30N5O11P/c1- 24-17(28)9-12(8-11-2-4-13 (5-3-11)37-38(34,35)36)20 (32)25-14(6-7-18(29)30)21 (33)26-15(19(23)31)10-16( 22)27/h2-5,12,14-15H,6-10 H2,1H3,(H2,22,27)(H2,23,3 1)(H,24,28)(H,25,32)(H,26 ,33)(H,29,30)(H2,34,35,36 )/t12-,14-,15-/m0/s1; NPYWTYXAKSZNLF-QEJZJMRPSA-N |
CNC(=O)C[C@H](Cc1ccc(cc1)OP(=O)(O)O)C(=O )N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C (=O)N; CNC(=O)CC(Cc1ccc(cc1)OP(=O)(O)O)C (=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)N; CNC(=O)C[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(= O)N[CH](CCC(O)=O)C(=O)N[CH](CC(N)=O)C(N) =O; CNC(=O)C[C@H](Cc1ccc(O[P](O)(O)=O)cc 1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC( N)=O)C(N)=O; O=C(N)C(NC(=O)C(NC(=O)C(CC( =O)NC)Cc1ccc(OP(=O)(O)O)cc1)CCC(=O)O)CC( =O)N |
N-{(2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-L-alpha-glutamyl-L-aspartamide |
| 48242 | YEQ | 1 | C17 H21 N3 O | InChI=1S/C17H21N3O/c1-13( 17-18-9-3-10-19-17)20-11- 2-4-15(12-20)14-5-7-16(21 )8-6-14/h3,5-10,13,15,21H ,2,4,11-12H2,1H3/t13-,15+ /m1/s1; JDCMEPNJYDYSCB-HIFRSBDPSA-N |
CC(c1ncccn1)N2CCCC(C2)c3ccc(cc3)O; C[CH] (N1CCC[CH](C1)c2ccc(O)cc2)c3ncccn3; C[C@ @H](N1CCC[C@@H](C1)c2ccc(O)cc2)c3ncccn3; C[C@H](c1ncccn1)N2CCC[C@@H](C2)c3ccc(cc 3)O; CC(c1ncccn1)N1CCCC(C1)c1ccc(O)cc1 |
4-{(3R)-1-[(1R)-1-(pyrimidin-2-yl)ethyl]piperidin-3-yl}phenol |
| 48243 | YER ZINC000013536172 |
3 | C11 H9 N3 O2 | InChI=1S/C11H9N3O2/c15-10 (16)8-3-1-4-9(7-8)14-11-1 2-5-2-6-13-11/h1-7H,(H,15 ,16)(H,12,13,14); JCCQTGJTDPBYJP-UHFFFAOYSA-N |
OC(=O)c1cccc(Nc2ncccn2)c1; O=C(O)c1cc(cc c1)Nc1ncccn1; c1cc(cc(c1)Nc2ncccn2)C(=O) O |
3-[(pyrimidin-2-yl)amino]benzoic acid |
| 48244 | YES CHEMBL1236897 ZINC000058639099 |
1 | C9 H20 O5 | InChI=1S/C9H20O5/c10-3-1- 8(2-4-11)9(5-12,6-13)7-14 /h8,10-14H,1-7H2; SBDIPIUGTYTDCJ-UHFFFAOYSA-N |
OCCC(CCO)C(CO)(CO)CO; C(CO)C(CCO)C(CO)(C O)CO; OCC(C(CCO)CCO)(CO)CO |
3-(2-hydroxyethyl)-2,2-bis(hydroxymethyl)pentane-1,5-diol |
| 48245 | YET CHEMBL551991 ZINC000043019712 |
2 | C23 H28 N6 O3 | InChI=1S/C23H28N6O3/c1-16 -12-17-13-18(7-8-20(17)32 -16)26-23(25-15-24)27-19- 6-2-3-11-29(22(19)31)14-2 1(30)28-9-4-5-10-28/h7-8, 12-13,19H,2-6,9-11,14H2,1 H3,(H2,25,26,27)/t19-/m0/ s1; BQUXAJWDRCSKFN-IBGZPJMESA-N |
O=C2N(CC(=O)N1CCCC1)CCCCC2NC(=N\c4cc3c(o c(c3)C)cc4)/NC#N; Cc1oc2ccc(cc2c1)N=C(NC #N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O; Cc1c c2cc(ccc2o1)/N=C(/NC#N)\N[C@H]3CCCCN(C3= O)CC(=O)N4CCCC4; Cc1cc2cc(ccc2o1)N=C(NC# N)NC3CCCCN(C3=O)CC(=O)N4CCCC4; Cc1oc2ccc (cc2c1)N=C(NC#N)N[CH]3CCCCN(CC(=O)N4CCCC 4)C3=O |
1-cyano-2-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine |
| 48246 | YEU | 2 | C13 H16 Cl N3 O | InChI=1S/C13H16ClN3O/c1-7 (2)9-6-11(14)8(3)5-10(9)1 2-15-16-13(18)17(12)4/h5- 7H,1-4H3,(H,16,18); RMGMYJHKDQFKGQ-UHFFFAOYSA-N |
Cc1cc(c(cc1Cl)C(C)C)C2=NNC(=O)N2C; CC(C) c1cc(Cl)c(C)cc1C1=NNC(=O)N1C; CC(C)c1cc( Cl)c(C)cc1C2=NNC(=O)N2C |
(5M)-5-[4-chloro-5-methyl-2-(propan-2-yl)phenyl]-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one |
| 48247 | YEV CHEMBL4861270 |
3 | C30 H33 N5 O3 | InChI=1S/C30H33N5O3/c1-5- 6-10-25(34-29(37)17(2)27- 18(3)32-24-13-12-20(36)15 -21(24)27)28-31-16-26(33- 28)22-14-19-9-7-8-11-23(1 9)35-30(22)38-4/h7-9,11-1 7,25,32,36H,5-6,10H2,1-4H 3,(H,31,33)(H,34,37)/t17- ,25+/m1/s1; CZYALTGXIQQGCT-NSYGIPOTSA-N |
CCCC[CH](NC(=O)[CH](C)c1c(C)[nH]c2ccc(O) cc12)c3[nH]c(cn3)c4cc5ccccc5nc4OC; CCCC[ C@H](NC(=O)[C@H](C)c1c(C)[nH]c2ccc(O)cc1 2)c3[nH]c(cn3)c4cc5ccccc5nc4OC; CCCC[C@@ H](c1[nH]c(cn1)c2cc3ccccc3nc2OC)NC(=O)[C @H](C)c4c([nH]c5c4cc(cc5)O)C; CCCCC(c1[n H]c(cn1)c2cc3ccccc3nc2OC)NC(=O)C(C)c4c([ nH]c5c4cc(cc5)O)C; C(NC(=O)C(C)c1c(nc2c1 cc(O)cc2)C)(CCCC)c3nc(cn3)c4c(nc5c(c4)cc cc5)OC |
(2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-{(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl}propanamide |
| 48248 | YEW | 2 | C22 H20 N4 O2 | InChI=1S/C22H20N4O2/c1-23 -21(27)18-5-3-4-15(12-18) 14-26-11-9-16-13-17(6-7-1 9(16)22(26)28)20-8-10-24- 25(20)2/h3-13H,14H2,1-2H3 ,(H,23,27); MWHJTNPZZGOHMN-UHFFFAOYSA-N |
CNC(=O)c1cccc(c1)CN2C=Cc3cc(ccc3C2=O)c4c cnn4C; CNC(=O)c1cccc(CN2C=Cc3cc(ccc3C2=O )c4ccnn4C)c1 |
~{N}-methyl-3-[[6-(2-methylpyrazol-3-yl)-1-oxidanylidene-isoquinolin-2-yl]methyl]benzamide |
| 48249 | YEX CHEMBL1223526 ZINC000058582638 |
1 | C15 H12 N4 O | InChI=1S/C15H12N4O/c1-9-7 -14-17-18-15(20)19(14)13- 8-10(4-5-11(9)13)12-3-2-6 -16-12/h2-8,16H,1H3,(H,18 ,20); XHMYMTXQNURDOQ-UHFFFAOYSA-N |
CC1=CC2=NNC(=O)N2c3c1ccc(c3)c4ccc[nH]4; CC1=CC2=NNC(=O)N2c3cc(ccc13)c4[nH]ccc4; O=C1N2c4c(C(=CC2=NN1)C)ccc(c3cccn3)c4 |
5-METHYL-8-(1H-PYRROL-2-YL)[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE |
| 48250 | YEY | 1 | C12 H11 N O2 | InChI=1S/C12H11NO2/c1-2-1 0(13-5-1)9-3-4-11-12(8-9) 15-7-6-14-11/h1-5,8,13H,6 -7H2; DDNMUDQYOUUNRW-UHFFFAOYSA-N |
c1c(ccc2c1OCCO2)c3cccn3; c1cc([nH]c1)c2c cc3c(c2)OCCO3; C1COc2cc(ccc2O1)c3[nH]ccc 3 |
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrole |
| 48251 | YEZ ZINC000032099174 |
1 | C10 H6 N2 O2 | InChI=1S/C10H6N2O2/c13-10 -9-7(5-11-12-10)6-3-1-2-4 -8(6)14-9/h1-5H,(H,12,13); JPYPDSHHTRFKAI-UHFFFAOYSA-N |
c1ccc2c(c1)c3c(o2)C(=O)NN=C3; O=C1NN=Cc2 c1oc3ccccc23; O=C1NN=Cc2c3ccccc3oc21 |
[1]benzofuro[2,3-d]pyridazin-4(3H)-one |
| 48252 | YF0 CHEMBL5793018 |
1 | C21 H21 Cl2 N3 O5 S | InChI=1S/C21H21Cl2N3O5S/c 22-17-5-13(6-18(23)7-17)1 2-31-21(28)26-10-15-8-25( 9-16(15)11-26)20(27)14-1- 3-19(4-2-14)32(24,29)30/h 1-7,15-16H,8-12H2,(H2,24, 29,30); IQCOXMRXONRSKN-UHFFFAOYSA-N |
N[S](=O)(=O)c1ccc(cc1)C(=O)N2C[C@@H]3CN( C[C@@H]3C2)C(=O)OCc4cc(Cl)cc(Cl)c4; N[S] (=O)(=O)c1ccc(cc1)C(=O)N2C[CH]3CN(C[CH]3 C2)C(=O)OCc4cc(Cl)cc(Cl)c4; NS(=O)(=O)c1 ccc(cc1)C(=O)N1CC2CN(CC2C1)C(=O)OCc1cc(C l)cc(Cl)c1; c1cc(ccc1C(=O)N2C[C@@H]3CN(C [C@@H]3C2)C(=O)OCc4cc(cc(c4)Cl)Cl)S(=O)( =O)N; c1cc(ccc1C(=O)N2CC3CN(CC3C2)C(=O)O Cc4cc(cc(c4)Cl)Cl)S(=O)(=O)N |
(3,5-dichlorophenyl)methyl (3aS,6aS)-5-(4-sulfamoylbenzoyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate |
| 48253 | YF1 CHEMBL1235533 DB02372 |
0 | C6 H9 N3 | InChI=1/C6H9N3/c1-4-3-8-5 (2)9-6(4)7/h3H,1-2H3,(H2, 7,8,9)/f/h7H2; UXKNAXNFIYFMIB-IAUQMDSZCS |
Cc1cnc(nc1N)C; n1c(N)c(cnc1C)C; Cc1ncc(C )c(N)n1 |
2,5-DIMETHYLPYRIMIDIN-4-AMINE |
| 48254 | YF2 CHEMBL4648912 |
16 | C30 H28 N6 O3 S | InChI=1S/C30H28N6O3S/c1-4 -40(38,39)34-24-17-20(23- 19-35(3)28-21(23)11-15-33 -29(28)37)18-25-22(24)12- 16-36(25)30(2,26-9-5-7-13 -31-26)27-10-6-8-14-32-27 /h5-19,34H,4H2,1-3H3,(H,3 3,37); LMLIBNUOIWAJFC-UHFFFAOYSA-N |
CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3) c4ccccn4)c5cn(c6c5C=CNC6=O)C; CC(n1ccc2c 1cc(cc2NS(CC)(=O)=O)c3cn(C)c4c3C=CNC4=O) (c5ccccn5)c6ncccc6; CC[S](=O)(=O)Nc1cc(c c2n(ccc12)C(C)(c3ccccn3)c4ccccn4)c5cn(C) c6C(=O)NC=Cc56 |
N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(1-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indol-4-yl}ethanesulfonamide |
| 48255 | YF3 | 0 | C9 H16 N4 S | InChI=1S/C9H16N4S/c1-6(5- 14)11-3-8-4-12-7(2)13-9(8 )10/h4,6,11,14H,3,5H2,1-2 H3,(H2,10,12,13); BGGAKPFEDJLRDQ-UHFFFAOYSA-N |
n1c(N)c(cnc1C)CNC(C)CS; Cc1ncc(c(n1)N)CN C(C)CS; C[C@@H](CS)NCc1cnc(C)nc1N; C[CH] (CS)NCc1cnc(C)nc1N |
2-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}PROPANE-1-THIOL |
| 48256 | YF4 DB03653 ZINC000005839322 |
2 | C9 H16 N4 | InChI=1S/C9H16N4/c1-4-13( 3)6-8-5-11-7(2)12-9(8)10/ h5H,4,6H2,1-3H3,(H2,10,11 ,12); UMZINNCUCWRLDQ-UHFFFAOYSA-N |
CCN(C)Cc1cnc(nc1N)C; n1c(N)c(cnc1C)CN(CC )C; CCN(C)Cc1cnc(C)nc1N |
5-{[ETHYL(METHYL)AMINO]METHYL}-2-METHYL-5,6-DIHYDROPYRIMIDIN-4-AMINE |
| 48257 | YF5 | 0 | C10 H22 N4 O5 | InChI=1S/C10H22N4O5/c11-5 (2-1-3-14-10(12)13)6(15)4 -7(16)8(17)9(18)19/h5-8,1 5-17H,1-4,11H2,(H,18,19)( H4,12,13,14)/t5-,6+,7+,8- /m1/s1; GRIHTJROSVTQAL-VGRMVHKJSA-N |
C(CC(C(CC(C(C(=O)O)O)O)O)N)CNC(=N)N; [H] /N=C(\N)/NCCC[C@H]([C@H](C[C@@H]([C@H](C (=O)O)O)O)O)N; N[CH](CCCNC(N)=N)[CH](O)C [CH](O)[CH](O)C(O)=O; N[C@H](CCCNC(N)=N) [C@@H](O)C[C@H](O)[C@@H](O)C(O)=O |
Agmatinamic acid; (2R,3S,5S,6R)-6-azanyl-9-carbamimidamido-2,3,5-tris(oxidanyl)nonanoic acid; AGA |
| 48258 | YF6 CHEMBL5589873 |
2 | C33 H37 N7 O3 S | InChI=1S/C33H37N7O3S/c1-4 -44(42,43)38-27-19-23(24- 20-28(32(41)39(3)22-24)37 -25-11-16-34-17-12-25)21- 29-26(27)13-18-40(29)33(2 ,30-9-5-7-14-35-30)31-10- 6-8-15-36-31/h5-10,13-15, 18-22,25,34,37-38H,4,11-1 2,16-17H2,1-3H3; RDWRDUFEWMSPGQ-UHFFFAOYSA-N |
CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3) c4ccccn4)C5=CN(C(=O)C(=C5)NC6CCNCC6)C; C C[S](=O)(=O)Nc1cc(cc2n(ccc12)C(C)(c3cccc n3)c4ccccn4)C5=CN(C)C(=O)C(=C5)NC6CCNCC6 ; c1c(NS(CC)(=O)=O)c4c(cc1C2=CN(C(C(=C2) NC3CCNCC3)=O)C)n(cc4)C(C)(c5ncccc5)c6ncc cc6 |
N-(1-[1,1-di(pyridin-2-yl)ethyl]-6-{1-methyl-6-oxo-5-[(piperidin-4-yl)amino]-1,6-dihydropyridin-3-yl}-1H-indol-4-yl)ethanesulfonamide |
| 48259 | YF7 CHEMBL4516343 |
2 | C21 H18 Cl F N3 O3 P S | InChI=1S/C21H18ClFN3O3PS/ c1-12-5-6-14(9-17(12)22)1 8-10-16-20(24-11-25-21(16 )31-18)26-19(30(27,28)29) 8-13-3-2-4-15(23)7-13/h2- 7,9-11,19H,8H2,1H3,(H,24, 25,26)(H2,27,28,29)/t19-/ m0/s1; ZSPBSSJYWQDARC-IBGZPJMESA-N |
Cc1ccc(cc1Cl)c2cc3c(ncnc3s2)NC(Cc4cccc(c 4)F)P(=O)(O)O; Cc1ccc(cc1Cl)c2sc3ncnc(N[ C@H](Cc4cccc(F)c4)[P](O)(O)=O)c3c2; Cc1c cc(cc1Cl)c2cc3c(ncnc3s2)N[C@H](Cc4cccc(c 4)F)P(=O)(O)O; Cc1ccc(cc1Cl)c2sc3ncnc(N[ CH](Cc4cccc(F)c4)[P](O)(O)=O)c3c2; c1c(C l)c(C)ccc1c2sc3c(c2)c(ncn3)NC(Cc4cccc(c4 )F)P(O)(O)=O |
[(1S)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-(3-fluorophenyl)ethyl]phosphonic acid |
| 48260 | YF8 | 4 | C82 H104 Cl F3 N11 O11 S4 | InChI=1S/C82H105ClF3N11O1 1S4/c1-56(58-18-20-60(21- 19-58)75-57(2)87-55-110-7 5)88-78(102)71-48-66(98)5 2-97(71)79(103)76(80(3,4) 5)90-73(99)16-12-7-8-13-1 7-74(100)96-42-38-94(39-4 3-96)54-81(6)34-32-69(59- 22-26-63(83)27-23-59)62(5 0-81)51-93-36-40-95(41-37 -93)65-28-24-61(25-29-65) 77(101)91-112(106,107)68- 30-31-70(72(49-68)111(104 ,105)82(84,85)86)89-64(33 -35-92-44-46-108-47-45-92 )53-109-67-14-10-9-11-15- 67/h9-11,14-15,18-31,49,5 5-56,64,66,71,76,89,98H,7 -8,12-13,16-17,32-48,50-5 4H2,1-6H3,(H,88,102)(H,90 ,99)(H,91,101)/t56-,64+,6 6+,71-,76+,81+/m0/s1; KQEMZZJSHJCPSI-RYFXIQSLSA-N |
Cc1c(scn1)c2ccc(cc2)C(C)NC(=O)C3CC(CN3C( =O)C(C(C)(C)C)NC(=O)CCCCCCC(=O)N4CCN(CC4 )CC5(CCC(=C(C5)CN6CCN(CC6)c7ccc(cc7)C(=O )NS(=O)(=O)c8ccc(c(c8)S(=O)(=O)C(F)(F)F) NC(CCN9CCOCC9)CSc1ccccc1)c1ccc(cc1)Cl)C) [O]; C[C@H](NC(=O)[C@@H]1C[C@@H]([O])CN1 C(=O)[C@@H](NC(=O)CCCCCCC(=O)N2CCN(CC2)C [C@]3(C)CCC(=C(CN4CCN(CC4)c5ccc(cc5)C(=O )N[S](=O)(=O)c6ccc(N[C@H](CCN7CCOCC7)CSc 8ccccc8)c(c6)[S](=O)(=O)C(F)(F)F)C3)c9cc c(Cl)cc9)C(C)(C)C)c%10ccc(cc%10)c%11scnc %11C; Cc1c(scn1)c2ccc(cc2)[C@H](C)NC(=O) [C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC( =O)CCCCCCC(=O)N4CCN(CC4)C[C@@]5(CCC(=C(C 5)CN6CCN(CC6)c7ccc(cc7)C(=O)NS(=O)(=O)c8 ccc(c(c8)S(=O)(=O)C(F)(F)F)N[C@H](CCN9CC OCC9)CSc1ccccc1)c1ccc(cc1)Cl)C)[O]; C[CH ](NC(=O)[CH]1C[CH]([O])CN1C(=O)[CH](NC(= O)CCCCCCC(=O)N2CCN(CC2)C[C]3(C)CCC(=C(CN 4CCN(CC4)c5ccc(cc5)C(=O)N[S](=O)(=O)c6cc c(N[CH](CCN7CCOCC7)CSc8ccccc8)c(c6)[S](= O)(=O)C(F)(F)F)C3)c9ccc(Cl)cc9)C(C)(C)C) c%10ccc(cc%10)c%11scnc%11C; O=S(=O)(c1cc (ccc1NC(CSc1ccccc1)CCN1CCOCC1)S(=O)(=O)N C(=O)c1ccc(cc1)N1CCN(CC1)CC=1CC(C)(CCC=1 c1ccc(Cl)cc1)CN1CCN(CC1)C(=O)CCCCCCC(=O) NC(C(=O)N1CC(O)CC1C(=O)NC(C)c1ccc(cc1)c1 scnc1C)C(C)(C)C)C(F)(F)F |
N-[8-(4-{[(1R,3R,4S)-4-(4-chlorophenyl)-1-methyl-3-{[4-(4-{[4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-(trifluoromethanesulfonyl)benzene-1-sulfonyl]carbamoyl}phenyl)piperazin-1-yl]methyl}cyclohexyl]methyl}piperazin-1-yl)-8-oxooctanoyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide |
| 48261 | YF9 | 1 | C19 H18 Cl N5 O3 S | InChI=1S/C19H18ClN5O3S/c2 0-14-1-11-3-15(4-17(11)12 (2-14)5-21)23-19-22-6-13- 7-25(8-18(13)24-19)29(26, 27)16-9-28-10-16/h1-2,6,1 5-16H,3-4,7-10H2,(H,22,23 ,24)/t15-/m1/s1; UHKXYXZSKFBQCD-OAHLLOKOSA-N |
Clc1cc2C[CH](Cc2c(c1)C#N)Nc3ncc4CN(Cc4n3 )[S](=O)(=O)C5COC5; c1c(cc(c2c1C[C@@H](C 2)Nc3ncc4c(n3)CN(C4)S(=O)(=O)C5COC5)C#N) Cl; c1c(cc(c2c1CC(C2)Nc3ncc4c(n3)CN(C4)S (=O)(=O)C5COC5)C#N)Cl; Clc1cc2C[C@@H](Cc 2c(c1)C#N)Nc3ncc4CN(Cc4n3)[S](=O)(=O)C5C OC5; O=S(=O)(N1Cc2nc(NC3Cc4cc(Cl)cc(C#N) c4C3)ncc2C1)C1COC1 |
(2R)-6-chloro-2-{[6-(oxetane-3-sulfonyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino}-2,3-dihydro-1H-indene-4-carbonitrile |
| 48262 | YFA | 4 | C31 H28 F N5 O2 S | InChI=1S/C31H28FN5O2S/c1- 36-16-13-21(14-17-36)20-7 -9-22(10-8-20)24-11-12-25 -26(27(24)32)30(39)37(19- 34-25)28(23-5-3-2-4-6-23) 29(38)35-31-33-15-18-40-3 1/h2-12,15,18-19,21,28H,1 3-14,16-17H2,1H3,(H,33,35 ,38)/t28-/m1/s1; KNGPHZUBZOTRTG-MUUNZHRXSA-N |
CN1CCC(CC1)c2ccc(cc2)c3ccc4c(c3F)C(=O)N( C=N4)[C@H](c5ccccc5)C(=O)Nc6nccs6; CN1CC C(CC1)c2ccc(cc2)c3ccc4N=CN([CH](C(=O)Nc5 sccn5)c6ccccc6)C(=O)c4c3F; CN1CCC(CC1)c2 ccc(cc2)c3ccc4N=CN([C@@H](C(=O)Nc5sccn5) c6ccccc6)C(=O)c4c3F; CN1CCC(CC1)c2ccc(cc 2)c3ccc4c(c3F)C(=O)N(C=N4)C(c5ccccc5)C(= O)Nc6nccs6; C(C(N4C(c3c(c(c2ccc(C1CCN(C) CC1)cc2)ccc3N=C4)F)=O)c5ccccc5)(Nc6nccs6 )=O |
(2R)-2-{5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3(4H)-yl}-2-phenyl-N-(1,3-thiazol-2-yl)acetamide |
| 48263 | YFB CHEMBL2337127 ZINC000013358271 |
2 | C26 H32 O4 | InChI=1S/C26H32O4/c1-18(2 )9-8-10-19(3)13-16-22-23( 30-4)17-21(24(25(22)27)26 (28)29)15-14-20-11-6-5-7- 12-20/h5-7,9,11-13,17,27H ,8,10,14-16H2,1-4H3,(H,28 ,29)/b19-13+; DKNIJLWIVUCTHW-CPNJWEJPSA-N |
COc1cc(CCc2ccccc2)c(C(O)=O)c(O)c1C/C=C(C )/CCC=C(C)C; CC(=CCCC(=CCc1c(cc(c(c1O)C( =O)O)CCc2ccccc2)OC)C)C; O=C(O)c1c(cc(OC) c(c1O)C/C=C(\C)CC\C=C(/C)C)CCc2ccccc2; C C(=CCC/C(=C/Cc1c(cc(c(c1O)C(=O)O)CCc2ccc cc2)OC)/C)C; COc1cc(CCc2ccccc2)c(C(O)=O) c(O)c1CC=C(C)CCC=C(C)C |
AMORFRUTIN B |
| 48264 | YFC | 1 | C24 H21 N O5 S | InChI=1S/C24H21NO5S/c1-14 -5-7-15(8-6-14)20(28)12-2 5-17-11-16(9-10-21(17)31- 13-22(25)29)24(30)23-18(2 6)3-2-4-19(23)27/h5-11,30 H,2-4,12-13H2,1H3; HDRZEYNYUNDCGE-UHFFFAOYSA-N |
Cc1ccc(cc1)C(=O)CN2C(=O)CSc3ccc(cc23)[C] (O)=[C]4C(=O)C[CH2]CC4=O; Cc1ccc(cc1)C(= O)CN2c3cc(ccc3SCC2=O)C(=C4C(=O)CCCC4=O)O |
2-[[4-[2-(4-methylphenyl)-2-oxidanylidene-ethyl]-3-oxidanylidene-1,4-benzothiazin-6-yl]-oxidanyl-methylidene]cyclohexane-1,3-dione |
| 48265 | YFD CHEMBL2337126 ZINC000013339634 |
2 | C18 H26 O4 | InChI=1S/C18H26O4/c1-5-6- 7-8-13-11-15(22-4)14(10-9 -12(2)3)17(19)16(13)18(20 )21/h9,11,19H,5-8,10H2,1- 4H3,(H,20,21); UJSSSFNGQWZNEN-UHFFFAOYSA-N |
CCCCCc1cc(OC)c(CC=C(C)C)c(O)c1C(O)=O; CC CCCc1cc(c(c(c1C(=O)O)O)CC=C(C)C)OC; O=C( O)c1c(cc(OC)c(c1O)C/C=C(\C)C)CCCCC |
AMORFRUTIN 2 |
| 48266 | YFE CHEMBL491820 ZINC000013340605 |
2 | C21 H24 O4 | InChI=1S/C21H24O4/c1-14(2 )9-12-17-18(25-3)13-16(19 (20(17)22)21(23)24)11-10- 15-7-5-4-6-8-15/h4-9,13,2 2H,10-12H2,1-3H3,(H,23,24 ); CTNFTPUIYFUXBE-UHFFFAOYSA-N |
CC(=CCc1c(cc(c(c1O)C(=O)O)CCc2ccccc2)OC) C; COc1cc(CCc2ccccc2)c(C(O)=O)c(O)c1CC=C (C)C; O=C(O)c1c(cc(OC)c(c1O)C\C=C(/C)C)C Cc2ccccc2 |
Amorfrutin 1 |
| 48267 | YFF CHEMBL1962643 ZINC000073138537 |
1 | C15 H19 F N4 O4 | InChI=1S/C15H19FN4O4/c16- 8-12(17)19-7-3-6-11(13(18 )21)20-14(22)9-4-1-2-5-10 (9)15(23)24/h1-2,4-5,11H, 3,6-8H2,(H2,17,19)(H2,18, 21)(H,20,22)(H,23,24)/t11 -/m0/s1; HBEIARVCIYYMOR-NSHDSACASA-N |
NC(=O)[C@H](CCCNC(=N)CF)NC(=O)c1ccccc1C( O)=O; NC(=O)[CH](CCCNC(=N)CF)NC(=O)c1ccc cc1C(O)=O; c1ccc(c(c1)C(=O)NC(CCCNC(=N)C F)C(=O)N)C(=O)O; [H]/N=C(/CF)\NCCC[C@@H] (C(=O)N)NC(=O)c1ccccc1C(=O)O; FCC(=[N@H] )NCCCC(C(=O)N)NC(=O)c1ccccc1C(=O)O |
2-{[(2S)-1-amino-5-{[(1Z)-2-fluoroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid; o-F-amidine |
| 48268 | YFG CHEMBL5947243 |
8 | C20 H26 F N3 O2 S | InChI=1S/C20H26FN3O2S/c21 -16-9-13(22-12-3-1-2-4-12 )10-17-19(16)20(26)24-18( 23-17)11-27-15-7-5-14(25) 6-8-15/h9-10,12,14-15,22, 25H,1-8,11H2,(H,23,24,26) /t14-,15-; FUHIIFURQIAPDZ-SHTZXODSSA-N |
C1CC(CCC1SCC3=Nc2cc(cc(c2C(N3)=O)F)NC4CC CC4)O; O[CH]1CC[CH](CC1)SCC2=Nc3cc(NC4CC CC4)cc(F)c3C(=O)N2; O[C@@H]1CC[C@H](CC1) SCC2=Nc3cc(NC4CCCC4)cc(F)c3C(=O)N2; c1c( cc(c2c1N=C(NC2=O)CSC3CCC(CC3)O)F)NC4CCCC 4 |
7-(cyclopentylamino)-5-fluoro-2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}quinazolin-4(3H)-one |
| 48269 | YFH | 2 | C83 H105 Cl F3 N13 O11 S4 | InChI=1S/C83H105ClF3N13O1 1S4/c1-55(57-12-14-59(15- 13-57)76-56(2)88-54-113-7 6)89-79(105)72-43-66(101) 47-100(72)80(106)77(81(3, 4)5)91-74(102)49-94-30-32 -95(33-31-94)50-75(103)98 -40-36-96(37-41-98)53-82( 6)28-26-70(58-16-20-62(84 )21-17-58)61(45-82)46-93- 34-38-97(39-35-93)64-22-1 8-60(19-23-64)78(104)92-1 15(109,110)69-24-25-71(73 (44-69)114(107,108)83(85, 86)87)90-63(52-112-68-10- 8-7-9-11-68)27-29-99-48-6 7-42-65(99)51-111-67/h7-2 5,44,54-55,63,65-67,72,77 ,90,101H,26-43,45-53H2,1- 6H3,(H,89,105)(H,91,102)( H,92,104)/t55-,63+,65+,66 -,67+,72-,77+,82+/m0/s1; BSXCOLDAQWGIQN-DTQJYWAGSA-N |
C[CH](NC(=O)[CH]1C[CH](O)CN1C(=O)[CH](NC (=O)CN2CCN(CC2)CC(=O)N3CCN(CC3)C[C]4(C)C CC(=C(CN5CCN(CC5)c6ccc(cc6)C(=O)N[S](=O) (=O)c7ccc(N[CH](CCN8C[CH]9C[CH]8CO9)CSc% 10ccccc%10)c(c7)[S](=O)(=O)C(F)(F)F)C4)c %11ccc(Cl)cc%11)C(C)(C)C)c%12ccc(cc%12)c %13scnc%13C; Cc1c(scn1)c2ccc(cc2)C(C)NC( =O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CN4CCN( CC4)CC(=O)N5CCN(CC5)CC6(CCC(=C(C6)CN7CCN (CC7)c8ccc(cc8)C(=O)NS(=O)(=O)c9ccc(c(c9 )S(=O)(=O)C(F)(F)F)NC(CCN1CC2CC1CO2)CSc1 ccccc1)c1ccc(cc1)Cl)C)O; C[C@H](NC(=O)[C @@H]1C[C@H](O)CN1C(=O)[C@@H](NC(=O)CN2CC N(CC2)CC(=O)N3CCN(CC3)C[C@]4(C)CCC(=C(CN 5CCN(CC5)c6ccc(cc6)C(=O)N[S](=O)(=O)c7cc c(N[C@H](CCN8C[C@H]9C[C@@H]8CO9)CSc%10cc ccc%10)c(c7)[S](=O)(=O)C(F)(F)F)C4)c%11c cc(Cl)cc%11)C(C)(C)C)c%12ccc(cc%12)c%13s cnc%13C; Cc1c(scn1)c2ccc(cc2)[C@H](C)NC( =O)[C@@H]3C[C@@H](CN3C(=O)[C@H](C(C)(C)C )NC(=O)CN4CCN(CC4)CC(=O)N5CCN(CC5)C[C@@] 6(CCC(=C(C6)CN7CCN(CC7)c8ccc(cc8)C(=O)NS (=O)(=O)c9ccc(c(c9)S(=O)(=O)C(F)(F)F)N[C @H](CCN1C[C@H]2C[C@@H]1CO2)CSc1ccccc1)c1 ccc(cc1)Cl)C)O; O=S(=O)(c1cc(ccc1NC(CSc1 ccccc1)CCN1CC2CC1CO2)S(=O)(=O)NC(=O)c1cc c(cc1)N1CCN(CC1)CC=1CC(C)(CCC=1c1ccc(Cl) cc1)CN1CCN(CC1)C(=O)CN1CCN(CC1)CC(=O)NC( C(=O)N1CC(O)CC1C(=O)NC(C)c1ccc(cc1)c1scn c1C)C(C)(C)C)C(F)(F)F |
N-({4-[2-(4-{[(4R)-4'-chloro-4-methyl-6-{[4-(4-{[4-{[(2R)-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(phenylsulfanyl)butan-2-yl]amino}-3-(trifluoromethanesulfonyl)benzene-1-sulfonyl]carbamoyl}phenyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro[1,1'-biphenyl]-4-yl]methyl}piperazin-1-yl)-2-oxoethyl]piperazin-1-yl}acetyl)-3-methyl-L-valyl-(4S)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide |
| 48270 | YFI | 1 | C17 H16 Cl N5 O2 S | InChI=1S/C17H16ClN5O2S/c1 -26(24,25)23-8-12-7-20-17 (22-16(12)9-23)21-14-4-10 -2-13(18)3-11(6-19)15(10) 5-14/h2-3,7,14H,4-5,8-9H2 ,1H3,(H,20,21,22)/t14-/m1 /s1; ODVKNZKFSLCKRF-CQSZACIVSA-N |
Clc1cc2CC(Cc2c(C#N)c1)Nc1ncc2CN(Cc2n1)S( C)(=O)=O; CS(=O)(=O)N1Cc2cnc(nc2C1)N[C@H ]3Cc4cc(cc(c4C3)C#N)Cl; C[S](=O)(=O)N1Cc 2cnc(N[C@H]3Cc4cc(Cl)cc(C#N)c4C3)nc2C1; C[S](=O)(=O)N1Cc2cnc(N[CH]3Cc4cc(Cl)cc(C #N)c4C3)nc2C1; CS(=O)(=O)N1Cc2cnc(nc2C1) NC3Cc4cc(cc(c4C3)C#N)Cl |
(2R)-6-chloro-2-{[6-(methanesulfonyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino}-2,3-dihydro-1H-indene-4-carbonitrile |
| 48271 | YFJ | 1 | C16 H13 N3 O | InChI=1S/C16H13N3O/c20-16 -15-13(6-9-18-16)12-3-1-2 -11(14(12)19-15)10-4-7-17 -8-5-10/h1-5,7-8,19H,6,9H 2,(H,18,20); SLQNWICAFNPZCB-UHFFFAOYSA-N |
O=C1NCCc2c1[nH]c3c2cccc3c4ccncc4; c1cc2c 3c([nH]c2c(c1)c4ccncc4)C(=O)NCC3 |
8-pyridin-4-yl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one |
| 48272 | YFK | 2 | C24 H32 N4 O4 | InChI=1S/C24H32N4O4/c1-5- 16(12-15-9-10-25-22(15)29 )26-23(30)19(11-14(2)3)28 -24(31)20-13-17-18(27-20) 7-6-8-21(17)32-4/h5-8,13- 16,19,27H,1,9-12H2,2-4H3, (H,25,29)(H,26,30)(H,28,3 1)/t15-,16+,19-/m0/s1; UWAHXCKRRCFZCB-FCEWJHQRSA-N |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C=C)NC(=O)c2c c3c([nH]2)cccc3OC; COc1cccc2[nH]c(cc12)C (=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3 CCNC3=O)C=C; COc1cccc2[NH]c(cc12)C(=O)NC (CC(C)C)C(=O)NC(CC1CCNC1=O)C=C; CC(C)C[C @@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=C)NC (=O)c2cc3c([nH]2)cccc3OC; COc1cccc2[nH]c (cc12)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH] 3CCNC3=O)C=C |
4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-en-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide |
| 48273 | YFL | 1 | C24 H31 N5 O | InChI=1S/C24H31N5O/c1-19( 2)22-7-9-23(10-8-22)27-24 -11-6-21(16-26-24)17-29(2 0(3)30)14-5-4-13-28-15-12 -25-18-28/h6-12,15-16,18- 19H,4-5,13-14,17H2,1-3H3, (H,26,27); RXDPQGNPSDYGLU-UHFFFAOYSA-N |
CC(C)c1ccc(cc1)Nc1ccc(cn1)CN(CCCCn1ccnc1 )C(C)=O; CC(C)c1ccc(cc1)Nc2ccc(cn2)CN(CC CCn3ccnc3)C(=O)C; CC(C)c1ccc(Nc2ccc(CN(C CCCn3ccnc3)C(C)=O)cn2)cc1 |
N-[4-(1H-imidazol-1-yl)butyl]-N-({6-[4-(propan-2-yl)anilino]pyridin-3-yl}methyl)acetamide |
| 48274 | YFM | 1 | C26 H23 F3 N2 O6 | InChI=1S/C26H23F3N2O6/c1- 14-17(24(35)23-19(32)4-3- 5-20(23)33)10-11-18-22(14 )25(36)31(13-21(34)30(18) 2)12-15-6-8-16(9-7-15)37- 26(27,28)29/h6-11,35H,3-5 ,12-13H2,1-2H3; ZRRLVHNNQUIUDH-UHFFFAOYSA-N |
Cc1c(ccc2c1C(=O)N(CC(=O)N2C)Cc3ccc(cc3)O C(F)(F)F)C(=C4C(=O)CCCC4=O)O; CN1C(=O)CN (Cc2ccc(OC(F)(F)F)cc2)C(=O)c3c(C)c(ccc13 )[C](O)=[C]4C(=O)C[CH2]CC4=O |
7-[[2,6-bis(oxidanylidene)cyclohexylidene]-oxidanyl-methyl]-1,6-dimethyl-4-[[4-(trifluoromethyloxy)phenyl]methyl]-3~{H}-1,4-benzodiazepine-2,5-dione |
| 48275 | YFN ZINC000042370297 |
2 | C9 H15 N O3 S | InChI=1S/C9H15NO3S/c1-9(4 -5-14(12,13)6-9)10-8(11)7 -2-3-7/h7H,2-6H2,1H3,(H,1 0,11)/t9-/m0/s1; LMUYJJAKMZKBHS-VIFPVBQESA-N |
C[C@@]1(CC[S](=O)(=O)C1)NC(=O)C2CC2; O=S 1(=O)CCC(C)(NC(=O)C2CC2)C1; C[C@@]1(CCS( =O)(=O)C1)NC(=O)C2CC2; CC1(CCS(=O)(=O)C1 )NC(=O)C2CC2; C[C]1(CC[S](=O)(=O)C1)NC(= O)C2CC2 |
N-[(3S)-3-methyl-1,1-dioxo-1lambda~6~-thiolan-3-yl]cyclopropanecarboxamide |
| 48276 | YFO | 1 | C16 H18 Cl N O2 S | InChI=1S/C16H18ClNO2S/c1- 16(2,3)15-10-13(21(4,19)2 0)9-14(18-15)11-5-7-12(17 )8-6-11/h5-10H,1-4H3; WPGVJDOOLUMTSJ-UHFFFAOYSA-N |
CC(C)(C)c1cc(cc(n1)c1ccc(Cl)cc1)S(C)(=O) =O; CC(C)(C)c1cc(cc(n1)c2ccc(cc2)Cl)S(=O )(=O)C; CC(C)(C)c1cc(cc(n1)c2ccc(Cl)cc2) [S](C)(=O)=O |
2-tert-butyl-6-(4-chlorophenyl)-4-(methanesulfonyl)pyridine |
| 48277 | YFP | 15 | C40 H77 O10 P | InChI=1S/C40H77O10P/c1-3- 5-7-9-11-13-15-17-18-20-2 2-24-26-28-30-32-40(44)50 -38(36-49-51(45,46)48-34- 37(42)33-41)35-47-39(43)3 1-29-27-25-23-21-19-16-14 -12-10-8-6-4-2/h17-18,37- 38,41-42H,3-16,19-36H2,1- 2H3,(H,45,46)/t37?,38-/m1 /s1; PAZGBAOHGQRCBP-YWIOZPJLSA-N |
O=C(OC(COP(O)(=O)OCC(O)CO)COC(=O)CCCCCCC CCCCCCCC)CCCCCCC\C=C\CCCCCCCC; CCCCCCCCC CCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC(O)CO) OC(=O)CCCCCCCC=CCCCCCCCC; CCCCCCCCCCCCCC CC(=O)OC[CH](CO[P](O)(=O)OCC(O)CO)OC(=O) CCCCCCCC=CCCCCCCCC; CCCCCCCCCCCCCCCC(=O) OC[C@H](COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCC C=CCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OCC(COP (=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCCCCCCCC |
1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol |
| 48278 | YFQ CHEMBL11488 ZINC000095483601 |
0 | C4 H10 N2 O2 | InChI=1S/C4H10N2O2/c1-6-2 -3(5)4(7)8/h3,6H,2,5H2,1H 3,(H,7,8)/t3-/m0/s1; UJVHVMNGOZXSOZ-VKHMYHEASA-N |
CNC[CH](N)C(O)=O; CNCC(C(=O)O)N; CNC[C@@ H](C(=O)O)N; CNC[C@H](N)C(O)=O |
beta-N-methylamino-L-alanine; (2S)-2-azanyl-3-(methylamino)propanoic acid; L-Bmaa; 3-(methylamino)-L-alanine |
| 48279 | YFR ZINC000032099188 |
5 | C10 H9 Br O4 | InChI=1S/C10H9BrO4/c1-10( 2)14-8-4-7(12)6(11)3-5(8) 9(13)15-10/h3-4,12H,1-2H3; FOZVJTHORLMHQD-UHFFFAOYSA-N |
CC1(Oc2cc(c(cc2C(=O)O1)Br)O)C; Brc1cc2C( =O)OC(C)(C)Oc2cc1O; CC1(C)OC(=O)c2cc(Br) c(O)cc2O1 |
6-bromo-7-hydroxy-2,2-dimethyl-2H,4H-1,3-benzodioxin-4-one |
| 48280 | YFS CHEMBL4877371 |
1 | C16 H21 N3 O3 | InChI=1S/C16H21N3O3/c1-10 (2)6-13(17)16(20)19-11-4- 5-12(14(7-11)21-3)15-8-18 -9-22-15/h4-5,7-10,13H,6, 17H2,1-3H3,(H,19,20)/t13- /m1/s1; SJVFDHNKYMMITG-CYBMUJFWSA-N |
CC(C)CC(C(=O)Nc1ccc(c(c1)OC)c2cnco2)N; c 1(ccc(cc1OC)NC(C(N)CC(C)C)=O)c2ocnc2; CO c1cc(NC(=O)[CH](N)CC(C)C)ccc1c2ocnc2; CC (C)C[C@H](C(=O)Nc1ccc(c(c1)OC)c2cnco2)N; COc1cc(NC(=O)[C@H](N)CC(C)C)ccc1c2ocnc2 |
N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-D-leucinamide |
| 48281 | YFT | 1 | C22 H21 F4 N5 O5 | InChI=1S/C22H21F4N5O5/c23 -15-9-13(1-4-18(15)36-22( 24,25)26)11-35-20(33)31-7 -5-21(34,6-8-31)12-27-19( 32)14-2-3-16-17(10-14)29- 30-28-16/h1-4,9-10,34H,5- 8,11-12H2,(H,27,32)(H,28, 29,30); XOHCEATYDXZDQH-UHFFFAOYSA-N |
FC(F)(F)Oc1ccc(cc1F)COC(=O)N1CCC(O)(CC1) CNC(=O)c1cc2nn[NH]c2cc1; OC1(CCN(CC1)C(= O)OCc2ccc(OC(F)(F)F)c(F)c2)CNC(=O)c3ccc4 [nH]nnc4c3; c1cc(c(cc1COC(=O)N2CCC(CC2)( CNC(=O)c3ccc4c(c3)nn[nH]4)O)F)OC(F)(F)F |
[3-fluoro-4-(trifluoromethoxy)phenyl]methyl 4-{[(1H-benzotriazole-5-carbonyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate |
| 48282 | YFU | 4 | C32 H40 N4 O4 | InChI=1S/C32H40N4O4/c1-3- 34-14-15-36(21-29(37)27-1 6-22-6-4-5-7-24(22)20-33- 27)31(39)26-9-8-23(17-28( 26)34)30(38)35-12-10-32(1 1-13-35)18-25(19-32)40-2/ h4-9,17,25,27,33H,3,10-16 ,18-21H2,1-2H3/t27-/m0/s1; QIAGGSLHFCTYMT-MHZLTWQESA-N |
CCN1CCN(C(=O)c2c1cc(cc2)C(=O)N3CCC4(CC3) CC(C4)OC)CC(=O)[C@@H]5Cc6ccccc6CN5; CCN1 CCN(CC(=O)[CH]2Cc3ccccc3CN2)C(=O)c4ccc(c c14)C(=O)N5CCC6(CC5)CC(C6)OC; CCN1CCN(C( =O)c2c1cc(cc2)C(=O)N3CCC4(CC3)CC(C4)OC)C C(=O)C5Cc6ccccc6CN5; CCN1CCN(CC(=O)[C@@H ]2Cc3ccccc3CN2)C(=O)c4ccc(cc14)C(=O)N5CC C6(CC5)CC(C6)OC |
1-ethyl-8-[(2-methoxy-7-azaspiro[3.5]nonan-7-yl)carbonyl]-4-[2-oxidanylidene-2-[(3~{S})-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2,3-dihydro-1,4-benzodiazepin-5-one |
| 48283 | YFV CHEMBL5952743 |
7 | C23 H28 N8 S | InChI=1S/C23H28N8S/c1-15( 2)22-28-29-23(32-22)16-4- 3-5-19(12-16)27-21-20-17( 6-11-31(20)26-14-25-21)13 -30-9-7-18(24)8-10-30/h3- 6,11-12,14-15,18H,7-10,13 ,24H2,1-2H3,(H,25,26,27); XEPJRTLAIQBJBK-UHFFFAOYSA-N |
c3(c1n(ccc1CN2CCC(CC2)N)ncn3)Nc4cccc(c4) c5sc(C(C)C)nn5; CC(C)c1nnc(s1)c2cccc(c2) Nc3c4c(ccn4ncn3)CN5CCC(CC5)N; CC(C)c1sc( nn1)c2cccc(Nc3ncnn4ccc(CN5CCC(N)CC5)c34) c2 |
5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine |
| 48284 | YFW CHEMBL7257 DB14010 ZINC000000057152 |
2 | C13 H18 N2 O | InChI=1S/C13H18N2O/c1-15( 2)7-6-10-9-14-13-5-4-11(1 6-3)8-12(10)13/h4-5,8-9,1 4H,6-7H2,1-3H3; ZSTKHSQDNIGFLM-UHFFFAOYSA-N |
COc1ccc2[nH]cc(CCN(C)C)c2c1; CN(C)CCc1c[ NH]c2ccc(cc21)OC; CN(C)CCc1c[nH]c2c1cc(c c2)OC |
2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethan-1-amine |
| 48285 | YFX | 2 | C24 H27 F4 N5 O4 | InChI=1S/C24H27F4N5O4/c25 -18-10-17(37-14-24(26,27) 28)3-1-16(18)11-36-22(35) 32-7-5-23(6-8-32)12-33(13 -23)21(34)15-2-4-19-20(9- 15)30-31-29-19/h1,3,10,15 H,2,4-9,11-14H2,(H,29,30, 31); HFJGRHYPTCNSKW-UHFFFAOYSA-N |
c1cc(c(cc1OCC(F)(F)F)F)COC(=O)N2CCC3(CC2 )CN(C3)C(=O)[C@H]4CCc5c(nn[nH]5)C4; Fc1c c(OCC(F)(F)F)ccc1COC(=O)N2CCC3(CC2)CN(C3 )C(=O)[C@H]4CCc5[nH]nnc5C4; FC(F)(F)COc1 ccc(COC(=O)N2CCC3(CC2)CN(C3)C(=O)C2CCc3[ NH]nnc3C2)c(F)c1; c1cc(c(cc1OCC(F)(F)F)F )COC(=O)N2CCC3(CC2)CN(C3)C(=O)C4CCc5c(nn [nH]5)C4; Fc1cc(OCC(F)(F)F)ccc1COC(=O)N2 CCC3(CC2)CN(C3)C(=O)[CH]4CCc5[nH]nnc5C4 |
[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-[(5S)-4,5,6,7-tetrahydro-1H-benzotriazole-5-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate |
| 48286 | YFY CHEMBL4871177 |
1 | C19 H25 N3 O3 | InChI=1S/C19H25N3O3/c1-12 (2)14-5-4-8-21-18(14)19(2 3)22-13-6-7-15(16(9-13)24 -3)17-10-20-11-25-17/h6-7 ,9-12,14,18,21H,4-5,8H2,1 -3H3,(H,22,23)/t14-,18-/m 1/s1; OIIKHSCLQXVMOG-RDTXWAMCSA-N |
CC(C)C1CCCNC1C(=O)Nc2ccc(c(c2)OC)c3cnco3 ; COc1cc(NC(=O)[C@@H]2NCCC[C@@H]2C(C)C)c cc1c3ocnc3; COc1cc(NC(=O)[CH]2NCCC[CH]2C (C)C)ccc1c3ocnc3; COc2cc(ccc2c1cnco1)NC( =O)C3C(C(C)C)CCCN3; CC(C)[C@H]1CCCN[C@H] 1C(=O)Nc2ccc(c(c2)OC)c3cnco3 |
(2R,3R)-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(propan-2-yl)piperidine-2-carboxamide |
| 48287 | YFZ | 0 | C7 H15 N O5 | InChI=1S/C7H15NO5/c8-5(3- 9)6(11)1-4(10)2-7(12)13/h 4-6,9-11H,1-3,8H2,(H,12,1 3)/t4-,5-,6-/m0/s1; ISCLAUVNBIFWBC-ZLUOBGJFSA-N |
N[C@@H](CO)[C@@H](O)C[C@H](O)CC(O)=O; C( [C@@H](CC(=O)O)O)[C@@H]([C@H](CO)N)O; N[ CH](CO)[CH](O)C[CH](O)CC(O)=O; C(C(CC(=O )O)O)C(C(CO)N)O |
(-)-Galantinic acid; (3S,5S,6S)-6-azanyl-3,5,7-tris(oxidanyl)heptanoic acid; Galantinic acid |
| 48288 | YG ZINC000058661234 |
0 | C21 H29 N6 O12 P | InChI=1S/C21H29N6O12P/c1- 9-11(6-5-10(19(31)36-3)24 -21(32)37-4)27-17(30)13-1 6(25(2)20(27)23-9)26(8-22 -13)18-15(29)14(28)12(39- 18)7-38-40(33,34)35/h8,10 ,12,14-15,18,28-29H,5-7H2 ,1-4H3,(H,24,32)(H2,33,34 ,35)/t10-,12-,14-,15-,18- /m1/s1; WOMRPCAFQVCGCI-DPHITLOKSA-N |
COC(=O)N[CH](CCc1n2C(=O)c3ncn([CH]4O[CH] (CO[P](O)(O)=O)[CH](O)[CH]4O)c3N(C)c2nc1 C)C(=O)OC; Cc1c(n2c(n1)N(c3c(ncn3[C@H]4[ C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)C2 =O)C)CC[C@H](C(=O)OC)NC(=O)OC; COC(=O)N[ C@H](CCc1n2C(=O)c3ncn([C@@H]4O[C@H](CO[P ](O)(O)=O)[C@@H](O)[C@H]4O)c3N(C)c2nc1C) C(=O)OC; Cc1c(n2c(n1)N(c3c(ncn3C4C(C(C(O 4)COP(=O)(O)O)O)O)C2=O)C)CCC(C(=O)OC)NC( =O)OC; O=C(OC)C(NC(=O)OC)CCc3c(nc4N(c1c( ncn1C2OC(C(O)C2O)COP(=O)(O)O)C(=O)n34)C) C |
WYBUTOSINE; Y-BASE; 1H-IMIDAZO(1,2-ALPHA)PURINE-7-BUTANOIC ACID,4,9-DIHYDRO-ALPHA-((METHOXYCARBONYL)AMINO)-4,6-DIMETHYL-9-OXO-METHYL ESTER |
| 48289 | YG0 ZINC000013953909 |
3 | C10 H11 N O | InChI=1S/C10H11NO/c12-10( 8-6-7-8)11-9-4-2-1-3-5-9/ h1-5,8H,6-7H2,(H,11,12); OCHYJSATRBHPLB-UHFFFAOYSA-N |
c1ccc(cc1)NC(=O)C2CC2; O=C(Nc1ccccc1)C2C C2; O=C(Nc1ccccc1)C1CC1 |
N-phenylcyclopropanecarboxamide |
| 48290 | YG1 | 4 | C24 H23 N3 O3 | InChI=1S/C24H23N3O3/c1-17 (29)25-20-11-10-19-15-27- 21(16-30-24(19)13-20)14-2 3(26-27)22-9-5-4-8-18(22) 7-3-2-6-12-28/h4-5,8-11,1 3-14,28H,2,6,12,15-16H2,1 H3,(H,25,29); VVMOXIHBNMUNFJ-UHFFFAOYSA-N |
CC(=O)Nc1ccc2Cn3nc(cc3COc2c1)c4ccccc4C#C CCCO; CC(=O)Nc1ccc2Cn3nc(cc3COc2c1)c1ccc cc1C#CCCCO; CC(=O)Nc1ccc2c(c1)OCc3cc(nn3 C2)c4ccccc4C#CCCCO |
N-{(11S)-2-[2-(5-hydroxypent-1-yn-1-yl)phenyl]-4H,10H-pyrazolo[5,1-c][1,4]benzoxazepin-7-yl}acetamide |
| 48291 | YG2 CHEMBL6013794 |
1 | C25 H21 F3 N6 O3 | InChI=1S/C25H21F3N6O3/c26 -25(27,28)13-37-22-8-21(2 9-18-4-2-1-3-17(18)22)24( 36)34-11-15-9-33(10-16(15 )12-34)23(35)14-5-6-19-20 (7-14)31-32-30-19/h1-8,15 -16H,9-13H2,(H,30,31,32); PNENDHTYPWTEAK-UHFFFAOYSA-N |
FC(F)(F)COc1cc(nc2ccccc12)C(=O)N3C[CH]4C N(C[CH]4C3)C(=O)c5ccc6[nH]nnc6c5; FC(F)( F)COc1cc(nc2ccccc12)C(=O)N3C[C@@H]4CN(C[ C@H]4C3)C(=O)c5ccc6[nH]nnc6c5; c1ccc2c(c 1)c(cc(n2)C(=O)N3CC4CN(CC4C3)C(=O)c5ccc6 c(c5)nn[nH]6)OCC(F)(F)F; FC(F)(F)COc1cc( nc2ccccc12)C(=O)N1CC2CN(CC2C1)C(=O)c1cc2 nn[NH]c2cc1; c1ccc2c(c1)c(cc(n2)C(=O)N3C [C@@H]4CN(C[C@H]4C3)C(=O)c5ccc6c(c5)nn[n H]6)OCC(F)(F)F |
[(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl][4-(2,2,2-trifluoroethoxy)quinolin-2-yl]methanone |
| 48292 | YG3 | 2 | C13 H19 N7 O7 S | InChI=1S/C13H19N7O7S/c1-5 (14)12(23)19-28(24,25)26- 2-6-8(21)9(22)13(27-6)20- 4-18-7-10(15)16-3-17-11(7 )20/h3-6,8-9,13,21-22H,2, 14H2,1H3,(H,19,23)(H2,15, 16,17)/t5-,6-,8-,9-,13-/m 1/s1; CWWYMWDIYBJVLP-ZOBJURTISA-N |
C[C@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@ H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N; C[CH] (N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O) [CH]1O)n2cnc3c(N)ncnc23; C[C@@H](N)C(=O) N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H ]1O)n2cnc3c(N)ncnc23; CC(C(=O)NS(=O)(=O) OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N |
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl N-[(2R)-2-azanylpropanoyl]sulfamate; 5'-O-(N-(D-ALANYL)-SULFAMOYL)ADENOSINE |
| 48293 | YG4 | 13 | C31 H46 N12 O25 P4 | InChI=1S/C31H46N12O25P4/c 1-40-10-43(25-16(40)26(49 )39-30(33)38-25)28-20(48) 18(46)12(64-28)6-61-70(53 ,54)67-72(57,58)68-71(55, 56)62-7-13-21(22(59-2)29( 65-13)42-9-36-15-23(32)34 -8-35-24(15)42)66-69(51,5 2)60-5-11-17(45)19(47)27( 63-11)41-4-3-14(44)37-31( 41)50/h3-4,8,11-13,17-22, 27-29,36,45-48H,5-7,9-10H 2,1-2H3,(H,51,52)(H,53,54 )(H,55,56)(H,57,58)(H2,32 ,34,35)(H,37,44,50)(H3,33 ,38,39,49)/t11-,12-,13-,1 7-,18-,19-,20-,21-,22-,27 +,28-,29-/m1/s1; POOGENYSODSFCS-SWDLWUBYSA-N |
CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C @@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)( O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5CNc6c 5ncnc6N)OC)OP(=O)(O)OC[C@@H]7[C@H]([C@H] ([C@H](O7)N8C=CC(=O)NC8=O)O)O)O)O; CN1CN (C2=C1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O )OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5CNc6c5 ncnc6N)OC)OP(=O)(O)OCC7C(C(C(O7)N8C=CC(= O)NC8=O)O)O)O)O; CO[CH]1[CH](O[P](O)(=O) OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3 =O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(= O)OC[CH]4O[CH]([CH](O)[CH]4O)N5CN(C)C6=C 5N=C(N)NC6=O)O[CH]1N7CNc8c(N)ncnc78; CO[ C@@H]1[C@H](O[P](O)(=O)OC[C@H]2O[C@@H]([ C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H](C O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H] 4O[C@H]([C@H](O)[C@@H]4O)N5CN(C)C6=C5N=C (N)NC6=O)O[C@H]1N7CNc8c(N)ncnc78 |
[(2~{R},3~{R},4~{R},5~{R})-5-(6-azanyl-7,8-dihydropurin-9-yl)-2-[[[[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-methoxy-oxolan-3-yl] [(2~{R},3~{S},4~{R},5~{S})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
| 48294 | YG5 CHEMBL4540215 ZINC000096404712 |
7 | C11 H13 N3 O | InChI=1S/C11H13N3O/c1-13( 2)11(15)8-14-10-6-4-3-5-9 (10)7-12-14/h3-7H,8H2,1-2 H3; AOLISVCNSODKGB-UHFFFAOYSA-N |
CN(C)C(=O)Cn1ncc2ccccc21; CN(C)C(=O)Cn1n cc2ccccc12; CN(C)C(=O)Cn1c2ccccc2cn1 |
2-(1H-indazol-1-yl)-N,N-dimethylacetamide |
| 48295 | YG6 CHEMBL5767043 |
1 | C31 H39 N5 O3 | InChI=1S/C31H39N5O3/c1-19 (2)24-13-20-7-10-31(3,4)2 5(20)15-28(24)39-18-29(37 )35-11-8-22-16-36(17-23(2 2)9-12-35)30(38)21-5-6-26 -27(14-21)33-34-32-26/h5- 6,13-15,19,22-23H,7-12,16 -18H2,1-4H3,(H,32,33,34); WMVVKEXZZKHQCI-UHFFFAOYSA-N |
CC(C)c1cc2CCC(C)(C)c2cc1OCC(=O)N3CC[C@H] 4CN(C[C@H]4CC3)C(=O)c5ccc6[nH]nnc6c5; CC (C)c1cc2CCC(C)(C)c2cc1OCC(=O)N1CCC2CN(CC 2CC1)C(=O)c1cc2nn[NH]c2cc1; CC(C)c1cc2c( cc1OCC(=O)N3CCC4CN(CC4CC3)C(=O)c5ccc6c(c 5)nn[nH]6)C(CC2)(C)C; CC(C)c1cc2c(cc1OCC (=O)N3CC[C@@H]4CN(C[C@@H]4CC3)C(=O)c5ccc 6c(c5)nn[nH]6)C(CC2)(C)C; CC(C)c1cc2CCC( C)(C)c2cc1OCC(=O)N3CC[CH]4CN(C[CH]4CC3)C (=O)c5ccc6[nH]nnc6c5 |
1-[(3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1H)-yl]-2-{[3,3-dimethyl-6-(propan-2-yl)-2,3-dihydro-1H-inden-5-yl]oxy}ethan-1-one |
| 48296 | YG7 CHEMBL439849 DB06684 ZINC000001542113 |
6 | C26 H27 N5 O2 | InChI=1S/C26H27N5O2/c27-1 6-18-4-6-23-22(13-18)19(1 7-29-23)3-1-2-8-30-9-11-3 1(12-10-30)21-5-7-24-20(1 4-21)15-25(33-24)26(28)32 /h4-7,13-15,17,29H,1-3,8- 12H2,(H2,28,32); SGEGOXDYSFKCPT-UHFFFAOYSA-N |
N#Cc1ccc2[NH]cc(CCCCN3CCN(CC3)c3cc4cc(oc 4cc3)C(N)=O)c2c1; NC(=O)c1oc2ccc(cc2c1)N 3CCN(CCCCc4c[nH]c5ccc(cc45)C#N)CC3; c1cc 2c(cc1C#N)c(c[nH]2)CCCCN3CCN(CC3)c4ccc5c (c4)cc(o5)C(=O)N |
5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran-2-carboxamide |
| 48297 | YG8 | 2 | C18 H25 N7 O13 P2 | InChI=1S/C18H25N7O13P2/c1 9-15-10-16(22-5-21-15)25( 7-23-10)18-14(29)12(27)9( 37-18)4-35-40(32,33)38-39 (30,31)34-3-8-11(26)13(28 )17(36-8)24-2-1-20-6-24/h 1-2,5-9,11-14,17-18,26-29 H,3-4H2,(H,30,31)(H,32,33 )(H2,19,21,22)/t8-,9-,11- ,12-,13-,14-,17-,18-/m1/s 1; CBBKIMDNCBIDSI-ZZJFPLALSA-N |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(= O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@ H]4O)n5ccnc5)[C@@H](O)[C@H]3O; c1cn(cn1) C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C( O3)n4cnc5c4ncnc5N)O)O)O)O; c1cn(cn1)[C@H ]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O )(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc 5c4ncnc5N)O)O)O)O; Nc1ncnc2n(cnc12)[CH]3 O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH ]([CH](O)[CH]4O)n5ccnc5)[CH](O)[CH]3O; N c1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC 2OC(n3cncc3)C(O)C2O)C(O)C1O |
[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-imidazol-1-yl-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
| 48298 | YG9 ZINC000000125701 |
4 | C13 H16 N2 O3 | InChI=1S/C13H16N2O3/c1-13 (11(16)14-12(17)15-13)8-7 -9-3-5-10(18-2)6-4-9/h3-6 H,7-8H2,1-2H3,(H2,14,15,1 6,17)/t13-/m1/s1; HYRDVXQOZUFAFW-CYBMUJFWSA-N |
COc1ccc(CC[C@@]2(C)NC(=O)NC2=O)cc1; COc1 ccc(cc1)CCC1(C)NC(=O)NC1=O; CC1(C(=O)NC( =O)N1)CCc2ccc(cc2)OC; C[C@]1(C(=O)NC(=O) N1)CCc2ccc(cc2)OC; COc1ccc(CC[C]2(C)NC(= O)NC2=O)cc1 |
(5R)-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione |
| 48299 | YGB CHEMBL5980389 |
1 | C19 H21 Cl2 N5 O3 | InChI=1S/C19H21Cl2N5O3/c2 0-15-1-11(2-16(21)5-15)10 -29-19(28)26-8-13-3-12(4- 14(13)9-26)18(27)22-6-17- 7-23-25-24-17/h1-2,5,7,12 -14H,3-4,6,8-10H2,(H,22,2 7)(H,23,24,25)/t12?,13-,1 4?/m0/s1; DQQUPPOGGCLVBE-MOKVOYLWSA-N |
c1c(cc(cc1Cl)Cl)COC(=O)N2C[C@H]3CC(C[C@H ]3C2)C(=O)NCc4cnn[nH]4; c1c(cc(cc1Cl)Cl) COC(=O)N2CC3CC(CC3C2)C(=O)NCc4cnn[nH]4; Clc1cc(Cl)cc(COC(=O)N2C[C@@H]3CC(C[C@@H] 3C2)C(=O)NCc4[nH]nnc4)c1; Clc1cc(Cl)cc(C OC(=O)N2C[CH]3CC(C[CH]3C2)C(=O)NCc4[nH]n nc4)c1; O=C(NCc1cnn[NH]1)C1CC2CN(CC2C1)C (=O)OCc1cc(Cl)cc(Cl)c1 |
(3,5-dichlorophenyl)methyl (3aR,5r,6aS)-5-{[(1H-1,2,3-triazol-5-yl)methyl]carbamoyl}hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate |
| 48300 | YGC CHEMBL4576110 ZINC000031414557 |
2 | C10 H15 F N5 O12 P3 | InChI=1S/C10H15FN5O12P3/c 11-5-7(17)4(1-25-30(21,22 )28-31(23,24)27-29(18,19) 20)26-10(5)16-3-15-6-8(12 )13-2-14-9(6)16/h2-5,7,10 ,17H,1H2,(H,21,22)(H,23,2 4)(H2,12,13,14)(H2,18,19, 20)/t4-,5-,7-,10-/m1/s1; CCXCDDWASROAJA-QYYRPYCUSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O [P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3F; Nc 1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O) O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3F ; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]( [C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O )F)N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(= O)(O)OP(=O)(O)OP(=O)(O)O)O)F)N |
[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
| 48301 | YGE CHEMBL5935724 |
1 | C24 H24 N6 O4 | InChI=1S/C24H24N6O4/c1-2- 33-22-7-15(9-25)3-4-17(22 )14-34-24(32)30-12-18-10- 29(11-19(18)13-30)23(31)1 6-5-6-20-21(8-16)27-28-26 -20/h3-8,18-19H,2,10-14H2 ,1H3,(H,26,27,28); SXYSIHXUTNMGIJ-UHFFFAOYSA-N |
CCOc1cc(ccc1COC(=O)N2CC3CN(CC3C2)C(=O)c4 ccc5c(c4)nn[nH]5)C#N; CCOc1cc(ccc1COC(=O )N2C[C@@H]3CN(C[C@H]3C2)C(=O)c4ccc5c(c4) nn[nH]5)C#N; N#Cc1ccc(COC(=O)N2CC3CN(CC3 C2)C(=O)c2cc3nn[NH]c3cc2)c(OCC)c1; CCOc1 cc(ccc1COC(=O)N2C[CH]3CN(C[CH]3C2)C(=O)c 4ccc5[nH]nnc5c4)C#N; CCOc1cc(ccc1COC(=O) N2C[C@@H]3CN(C[C@H]3C2)C(=O)c4ccc5[nH]nn c5c4)C#N |
(4-cyano-2-ethoxyphenyl)methyl (3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate |
| 48302 | YGF CHEMBL5205795 ZINC000005134156 |
1 | C9 H16 N6 O3 | InChI=1S/C9H16N6O3/c10-6- 13-5-4(3-16)12-7(11)15-2- 1-8(17,18)9(5,15)14-6/h4- 5,16-18H,1-3H2,(H2,11,12) (H3,10,13,14)/t4-,5-,9-/m 0/s1; VRRIYZJUSNMZMP-PJPYAQQDSA-N |
NC1=N[C@H]2[C@H](CO)N=C(N)N3CCC(O)(O)[C@ ]23N1; C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O )NC(=N3)N)CO)N; C1CN2C(=NC(C3C2(C1(O)O)N C(=N3)N)CO)N; NC1=N[CH]2[CH](CO)N=C(N)N3 CCC(O)(O)[C]23N1; NC1=NC(CO)C2N=C(N)NC22 N1CCC2(O)O |
(3aS,4R,7R,10aS)-2,6-diamino-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H,10H-pyrrolo[1,2-c]purine-10,10-diol |
| 48303 | YGG ZINC000097012132 |
1 | C10 H11 N3 S | InChI=1S/C10H11N3S/c1-2-4 -9(5-3-1)6-7-14-10-8-11-1 3-12-10/h1-5,8H,6-7H2,(H, 11,12,13); VBWBLNPQHDWYMJ-UHFFFAOYSA-N |
C(Cc1ccccc1)Sc2[nH]nnc2; c1ccc(cc1)CCSc2 cnn[nH]2; C(CSc1cnn[NH]1)c1ccccc1 |
5-[(2-phenylethyl)sulfanyl]-1H-1,2,3-triazole |
| 48304 | YGH CHEMBL352186 ZINC000027877820 |
1 | C15 H19 F N2 O | InChI=1S/C15H19FN2O/c1-19 -13-5-4-12-14(15(13)16)11 (10-17-12)6-9-18-7-2-3-8- 18/h4-5,10,17H,2-3,6-9H2, 1H3; FJCRAYWNOXUYOO-UHFFFAOYSA-N |
COc1ccc2[NH]cc(CCN3CCCC3)c2c1F; COc1ccc2 c(c1F)c(c[nH]2)CCN3CCCC3; COc1ccc2[nH]cc (CCN3CCCC3)c2c1F |
4-fluoro-5-methoxy-3-[2-(pyrrolidin-1-yl)ethyl]-1H-indole |
| 48305 | YGI | 1 | C11 H10 N4 O2 S2 | InChI=1S/C11H10N4O2S2/c1- 5-6(2)19-10-8(5)9-13-14-1 1(15(9)4-12-10)18-3-7(16) 17/h4H,3H2,1-2H3,(H,16,17 ); LKRSMSJNYWHAHQ-UHFFFAOYSA-N |
O=C(O)CSc1nnc2n1cnc1sc(C)c(C)c21; Cc1c(s c2c1c3nnc(n3cn2)SCC(=O)O)C; Cc1sc2ncn3c( SCC(O)=O)nnc3c2c1C |
{[(4S)-8,9-dimethylthieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]sulfanyl}acetic acid |
| 48306 | YGJ ZINC000034236890 |
1 | C14 H14 O2 | InChI=1S/C14H14O2/c15-13- 6-8-14(9-7-13)16-11-10-12 -4-2-1-3-5-12/h1-9,15H,10 -11H2; URTDZYQAADWGFT-UHFFFAOYSA-N |
Oc1ccc(OCCc2ccccc2)cc1; c1ccc(cc1)CCOc2c cc(cc2)O |
4-(2-phenylethoxy)phenol |
| 48307 | YGK | 1 | C17 H28 O3 | InChI=1S/C17H28O3/c1-13(9 -10-16-17(4,5)20-16)7-6-8 -14(2)11-12-19-15(3)18/h7 ,11,16H,6,8-10,12H2,1-5H3 /b13-7+,14-11+/t16-/m1/s1; GJPPMLNCWMTZJP-YJLFAIMGSA-N |
C/C(=C\CC/C(=C/COC(=O)C)/C)/CC[C@@H]1C(O 1)(C)C; CC(=O)OCC=C(C)CCC=C(C)CC[CH]1OC1 (C)C; CC(=CCCC(=CCOC(=O)C)C)CCC1C(O1)(C) C; CC(=O)OC\C=C(/C)CC/C=C(C)/CC[C@H]1OC1 (C)C |
Monoepoxidized farnesyl acetate; [(2~{E},6~{E})-9-[(2~{R})-3,3-dimethyloxiran-2-yl]-3,7-dimethyl-nona-2,6-dienyl] ethanoate |
| 48308 | YGL CHEMBL3318808 ZINC000222800861 |
4 | C18 H14 N4 O | InChI=1S/C18H14N4O/c19-18 -21-16-14(17(23)22-18)13( 11-7-3-1-4-8-11)15(20-16) 12-9-5-2-6-10-12/h1-10H,( H4,19,20,21,22,23); XTJRPOFKSXCKPF-UHFFFAOYSA-N |
O=C1c2c(c(nc2N=C(N)N1)c3ccccc3)c4ccccc4; NC1=Nc2[nH]c(c3ccccc3)c(c4ccccc4)c2C(=O )N1; c1ccc(cc1)c2c3c([nH]c2c4ccccc4)N=C( NC3=O)N |
2-amino-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one |
| 48309 | YGM ZINC000001692476 |
1 | C10 H12 | InChI=1S/C10H12/c1-2-3-7- 10-8-5-4-6-9-10/h2,4-6,8- 9H,1,3,7H2; PBGVMIDTGGTBFS-UHFFFAOYSA-N |
C=CCCc1ccccc1 | (but-3-en-1-yl)benzene |
| 48310 | YGO | 2 | C28 H38 N4 O4 | InChI=1S/C28H38N4O4/c1-9- 11-20(10-2)36-24-14-12-19 (28(4,5)6)16-22(24)29-27( 33)26-18(3)32(31-30-26)23 -17-21(34-7)13-15-25(23)3 5-8/h12-17,20H,9-11H2,1-8 H3,(H,29,33)/t20-/m1/s1; HPFQSDGKIYUBEE-HXUWFJFHSA-N |
CC(C)(C)c1cc(NC(=O)c2nnn(c3cc(ccc3OC)OC) c2C)c(OC(CC)CCC)cc1; CCC[CH](CC)Oc1ccc(c c1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC)C(C)(C) C; CCC[C@@H](CC)Oc1ccc(cc1NC(=O)c2c(n(nn 2)c3cc(ccc3OC)OC)C)C(C)(C)C; CCC[C@@H](C C)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)ccc3 OC)C(C)(C)C; CCCC(CC)Oc1ccc(cc1NC(=O)c2c (n(nn2)c3cc(ccc3OC)OC)C)C(C)(C)C |
(1P)-N-(5-tert-butyl-2-{[(3R)-hexan-3-yl]oxy}phenyl)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide |
| 48311 | YGP ZINC000098209637 |
11 | C17 H21 N6 O9 P | InChI=1S/C17H21N6O9P/c1-6 -3-8(7(2)14(26)20-6)32-33 (28,29)30-4-9-11(24)12(25 )16(31-9)23-5-19-10-13(23 )21-17(18)22-15(10)27/h3, 5,9,11-12,16,24-25H,4H2,1 -2H3,(H,20,26)(H,28,29)(H 3,18,21,22,27)/t9-,11-,12 -,16-/m1/s1; SHYVQHDJQQBUQP-UBEDBUPSSA-N |
CC1=CC(=C(C)C(=O)N1)O[P](O)(=O)OC[CH]2O[ CH]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34)N; CC1=CC(=C(C(=O)N1)C)OP(=O)(O)OC[C@@H]2[ C@H]([C@H]([C@@H](O2)n3cnc4c3N=C(NC4=O)N )O)O; O=C4NC(=CC(OP(=O)(O)OCC3OC(n2cnc1c 2N=C(N)NC1=O)C(O)C3O)=C4C)C; CC1=CC(=C(C (=O)N1)C)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3N =C(NC4=O)N)O)O; CC1=CC(=C(C)C(=O)N1)O[P] (O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n 3cnc4C(=O)NC(=Nc34)N |
5'-O-[(R)-[(3,6-dimethyl-2-oxo-1,2-dihydropyridin-4-yl)oxy](hydroxy)phosphoryl]guanosine |
| 48312 | YGQ DB19186 ZINC000014508322 |
1 | C10 H17 N7 O8 S | InChI=1S/C10H17N7O8S/c11- 6-15-5-3(2-24-8(13)18)14- 7(12)17-1-4(25-26(21,22)2 3)10(19,20)9(5,17)16-6/h3 -5,19-20H,1-2H2,(H2,12,14 )(H2,13,18)(H3,11,15,16)( H,21,22,23)/t3-,4+,5-,9-/ m0/s1; ARSXTTJGWGCRRR-XXKOCQOQSA-N |
C1[C@H](C([C@@]23N1C(=N[C@H]([C@@H]2N=C( N3)N)COC(=O)N)N)(O)O)OS(=O)(=O)O; NC(=O) OC[C@@H]1N=C(N)N2C[C@@H](O[S](O)(=O)=O)C (O)(O)[C@@]23NC(=N[C@@H]13)N; NC(=O)OC[C H]1N=C(N)N2C[CH](O[S](O)(=O)=O)C(O)(O)[C ]23NC(=N[CH]13)N; C1C(C(C23N1C(=NC(C2N=C (N3)N)COC(=O)N)N)(O)O)OS(=O)(=O)O; NC(=O )OCC1N=C(N)N2CC(OS(=O)(=O)O)C(O)(O)C32NC (N)=NC13 |
Gonyautoxin II |
| 48313 | YGR CHEMBL4553146 |
32 | C31 H37 Br N4 O7 | InChI=1S/C31H37BrN4O7/c1- 36(2)12-11-31(37,19-15-24 (38-3)34-25(16-19)39-4)27 (21-17-26(40-5)35-30(43-8 )28(21)41-6)22-14-18-13-2 0(32)9-10-23(18)33-29(22) 42-7/h9-10,13-17,27,37H,1 1-12H2,1-8H3/t27-,31-/m1/ s1; HHDDKDPLFXIPBX-DLFZDVPBSA-N |
COc1nc(cc(c1OC)C(c1cc2cc(Br)ccc2nc1OC)C( O)(CCN(C)C)c1cc(OC)nc(OC)c1)OC; CN(C)CCC (c1cc(nc(c1)OC)OC)(C(c2cc3cc(ccc3nc2OC)B r)c4cc(nc(c4OC)OC)OC)O; CN(C)CC[C@@](c1c c(nc(c1)OC)OC)([C@@H](c2cc3cc(ccc3nc2OC) Br)c4cc(nc(c4OC)OC)OC)O; COc1cc(cc(OC)n1 )[C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3n c2OC)c4cc(OC)nc(OC)c4OC; COc1cc(cc(OC)n1 )[C](O)(CCN(C)C)[CH](c2cc3cc(Br)ccc3nc2O C)c4cc(OC)nc(OC)c4OC |
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxypyridin-4-yl)-4-(dimethylamino)-1-(2,3,6-trimethoxypyridin-4-yl)butan-2-ol |
| 48314 | YGS ZINC000002027307 |
1 | C10 H12 | InChI=1S/C10H12/c1-9(2)8- 10-6-4-3-5-7-10/h3-7H,1,8 H2,2H3; MXTNFIYGTWARIN-UHFFFAOYSA-N |
CC(=C)Cc1ccccc1 | (2-methylprop-2-en-1-yl)benzene |
| 48315 | YGT | 1 | C34 H50 N4 O4 | InChI=1S/C34H50N4O4/c39-3 3(35-29-11-3-1-4-12-29)41 -23-31-19-25-15-17-37(31) 21-27(25)9-7-8-10-28-22-3 8-18-16-26(28)20-32(38)24 -42-34(40)36-30-13-5-2-6- 14-30/h25-32H,1-6,11-24H2 ,(H,35,39)(H,36,40)/t25-, 26+,27-,28+,31-,32-/m1/s1; AMBLGDNBWGSPMN-PWUUJYBQSA-N |
O=C(NC1CCCCC1)OCC1CC2CCN1CC2C#CC#CC1CN2C CC1CC2COC(=O)NC1CCCCC1; C1CCC(CC1)NC(=O) OCC2CC3CCN2CC3C#CC#CC4CN5CCC4CC5COC(=O)N C6CCCCC6; O=C(NC1CCCCC1)OC[CH]2C[CH]3CC[ N]2C[CH]3C#CC#C[CH]4C[N]5CC[CH]4C[CH]5CO C(=O)NC6CCCCC6; C1CCC(CC1)NC(=O)OC[C@H]2 C[C@H]3CC[N@@]2C[C@H]3C#CC#C[C@H]4CN5CC[ C@H]4CC5COC(=O)NC6CCCCC6; O=C(NC1CCCCC1) OC[C@H]2C[C@@H]3CC[N@]2C[C@@H]3C#CC#C[C@ @H]4C[N@]5CC[C@@H]4C[C@@H]5COC(=O)NC6CCC CC6 |
(R)-(cyclohexylamino){3-[(3R,4R)-3-{4-[(1R,3R,4R,6R)-6-{[(R)-(cyclohexylamino)(hydroxy)methoxy]methyl}-1-azabicyclo[2.2.2]octan-3-yl]butyl}piperidin-4-yl]propoxy}methanol |
| 48316 | YGU | 1 | C9 H16 N6 O7 S | InChI=1S/C9H16N6O7S/c10-6 -13-5-3(2-16)12-7(11)15-1 -4(22-23(19,20)21)9(17,18 )8(5,15)14-6/h3-5,16-18H, 1-2H2,(H2,11,12)(H3,10,13 ,14)(H,19,20,21)/t3-,4+,5 -,8-/m0/s1; AJLCXXKDNUGKKH-WVBYAZCYSA-N |
O=S(=O)(O)OC1CN2C(N)=NC(CO)C3N=C(N)NC32C 1(O)O; C1C(C(C23N1C(=NC(C2N=C(N3)N)CO)N) (O)O)OS(=O)(=O)O; C1[C@H](C([C@@]23N1C(= N[C@H]([C@@H]2N=C(N3)N)CO)N)(O)O)OS(=O)( =O)O; NC1=N[CH]2[CH](CO)N=C(N)N3C[CH](O[ S](O)(=O)=O)C(O)(O)[C]23N1; NC1=N[C@H]2[ C@H](CO)N=C(N)N3C[C@@H](O[S](O)(=O)=O)C( O)(O)[C@]23N1 |
(3aS,4R,7R,9R,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,9,10-tetrahydro-1H,8H-pyrrolo[1,2-c]purin-9-yl hydrogen sulfate |
| 48317 | YGV ZINC000000404216 |
1 | C7 H7 Cl S | InChI=1S/C7H7ClS/c1-9-7-5 -3-2-4-6(7)8/h2-5H,1H3; IHLDFHCSSCVPQW-UHFFFAOYSA-N |
CSc1ccccc1Cl | 1-chloro-2-(methylsulfanyl)benzene |
| 48318 | YGW | 4 | C20 H23 F2 N3 O4 S | InChI=1S/C20H23F2N3O4S/c1 -30(27,28)23-15-2-5-18(6- 3-15)29-14-17(26)13-24-8- 10-25(11-9-24)16-4-7-19(2 1)20(22)12-16/h2-7,12,23H ,8-11,13-14H2,1H3; DOZAIKQGJALOLT-UHFFFAOYSA-N |
CS(=O)(=O)Nc1ccc(cc1)OCC(=O)CN2CCN(CC2)c 3ccc(c(c3)F)F; O=C(CN1CCN(CC1)c1ccc(F)c( F)c1)COc1ccc(NS(C)(=O)=O)cc1; C[S](=O)(= O)Nc1ccc(OCC(=O)CN2CCN(CC2)c3ccc(F)c(F)c 3)cc1 |
N-(4-{3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxopropoxy}phenyl)methanesulfonamide |
| 48319 | YGX | 10 | C7 H14 O6 | InChI=1S/C7H14O6/c8-1-2-3 (9)5(11)7(13)6(12)4(2)10/ h2-13H,1H2/t2-,3+,4-,5-,6 -,7-/m0/s1; QFYQIWDMMSKNFF-OUIVRQFQSA-N |
C(C1C(C(C(C(C1O)O)O)O)O)O; OC[CH]1[CH](O )[CH](O)[CH](O)[CH](O)[CH]1O; C(C1[C@@H] ([C@@H](C([C@H]([C@@H]1O)O)O)O)O)O; OC[C @@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[ C@@H]1O |
(1~{S},2~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol |
| 48320 | YGY | 50 | C36 H45 Cl N2 O8 | InChI=1S/C36H45ClN2O8/c1- 21(2)17-29-34(42)45-27(22 (3)31-32(47-31)24-11-8-7- 9-12-24)13-10-14-30(40)39 -26(19-23-15-16-28(44-6)2 5(37)18-23)33(41)38-20-36 (4,5)35(43)46-29/h7-12,14 -16,18,21-22,26-27,29,31- 32H,13,17,19-20H2,1-6H3,( H,38,41)(H,39,40)/b14-10- /t22-,26-,27-,29-,31+,32+ /m0/s1; LSXOBYNBRKOTIQ-HZMFLOLBSA-N |
COc1ccc(C[CH]2NC(=O)C=CC[CH](OC(=O)[CH]( CC(C)C)OC(=O)C(C)(C)CNC2=O)[CH](C)[CH]3O [CH]3c4ccccc4)cc1Cl; COc1ccc(cc1Cl)CC1NC (=O)C=CCC(OC(=O)C(OC(=O)C(C)(C)CNC1=O)CC (C)C)C(C)C1OC1c1ccccc1; CC(C)CC1C(=O)OC( CC=CC(=O)NC(C(=O)NCC(C(=O)O1)(C)C)Cc2ccc (c(c2)Cl)OC)C(C)C3C(O3)c4ccccc4; COc1ccc (C[C@@H]2NC(=O)\C=C/C[C@H](OC(=O)[C@H](C C(C)C)OC(=O)C(C)(C)CNC2=O)[C@H](C)[C@H]3 O[C@@H]3c4ccccc4)cc1Cl; C[C@@H]([C@@H]1C /C=C\C(=O)N[C@H](C(=O)NCC(C(=O)O[C@H](C( =O)O1)CC(C)C)(C)C)Cc2ccc(c(c2)Cl)OC)[C@@ H]3[C@H](O3)c4ccccc4 |
Cryptophycin 52; (3S,10S,13Z,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-16-{(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl}-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone |
| 48321 | YGZ CHEMBL496271 |
1 | C10 H17 N7 O7 S | InChI=1S/C10H17N7O7S/c11- 6-14-5-4(3-24-8(18)16-25( 21,22)23)13-7(12)17-2-1-9 (19,20)10(5,17)15-6/h4-5, 19-20H,1-3H2,(H2,12,13)(H ,16,18)(H3,11,14,15)(H,21 ,22,23)/t4-,5-,10-/m0/s1; JKKCSFJSULZNDN-HGRQIUPRSA-N |
O=S(=O)(O)NC(=O)OCC1N=C(N)N2CCC(O)(O)C32 NC(N)=NC13; NC1=N[CH]2[CH](COC(=O)N[S](O )(=O)=O)N=C(N)N3CCC(O)(O)[C]23N1; C1CN2C (=NC(C3C2(C1(O)O)NC(=N3)N)COC(=O)NS(=O)( =O)O)N; C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O) O)NC(=N3)N)COC(=O)NS(=O)(=O)O)N; NC1=N[C @H]2[C@H](COC(=O)N[S](O)(=O)=O)N=C(N)N3C CC(O)(O)[C@]23N1 |
({[(3aS,4R,7S,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,9,10-tetrahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methoxy}carbonyl)sulfamic acid |
| 48322 | YH | 0 | H2 O Y | ; |
[OH2][Y+2] | YTTRIUM ION, 1 WATER COORDINATED |
| 48323 | YH0 | 3 | C24 H20 N6 O2 | InChI=1S/C24H20N6O2/c25-2 2(31)16-4-3-7-19-21(16)30 -23(29-19)14-8-10-15(11-9 -14)24(32)26-13-12-20-27- 17-5-1-2-6-18(17)28-20/h1 -11H,12-13H2,(H2,25,31)(H ,26,32)(H,27,28)(H,29,30); HKMBTWRJKUMZJX-UHFFFAOYSA-N |
NC(=O)c1cccc2nc([nH]c12)c3ccc(cc3)C(=O)N CCc4[nH]c5ccccc5n4; c1ccc2c(c1)[nH]c(n2) CCNC(=O)c3ccc(cc3)c4[nH]c5c(cccc5n4)C(=O )N; NC(=O)c1cccc2nc([NH]c12)c1ccc(cc1)C( =O)NCCc1nc2ccccc2[NH]1 |
2-(4-{[2-(1H-benzimidazol-2-yl)ethyl]carbamoyl}phenyl)-1H-benzimidazole-7-carboxamide |
| 48324 | YH1 CHEMBL3233201 ZINC000004639531 |
1 | C13 H11 N5 O2 S | InChI=1S/C13H11N5O2S/c14- 12-16-10-9(11(20)18-12)15 -13(17-10)21-6-8(19)7-4-2 -1-3-5-7/h1-5H,6H2,(H4,14 ,15,16,17,18,20); NKOHKWPHYBOMJX-UHFFFAOYSA-N |
NC1=Nc2[nH]c(SCC(=O)c3ccccc3)nc2C(=O)N1; c1ccc(cc1)C(=O)CSc2[nH]c3c(n2)C(=O)NC(= N3)N; O=C(c1ccccc1)CSc3nc2c(N=C(N)NC2=O) n3 |
2-amino-8-[(2-oxo-2-phenylethyl)sulfanyl]-1,9-dihydro-6H-purin-6-one |
| 48325 | YH2 CHEMBL3233202 ZINC000004639554 |
3 | C13 H10 N6 O S | InChI=1S/C13H10N6OS/c14-5 -7-1-3-8(4-2-7)6-21-13-16 -9-10(18-13)17-12(15)19-1 1(9)20/h1-4H,6H2,(H4,15,1 6,17,18,19,20); GWZOSZRSFBULCC-UHFFFAOYSA-N |
NC1=Nc2[nH]c(SCc3ccc(cc3)C#N)nc2C(=O)N1; c1cc(ccc1CSc2[nH]c3c(n2)C(=O)NC(=N3)N)C #N; N#Cc1ccc(cc1)CSc3nc2c(N=C(N)NC2=O)n3 |
4-{[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzonitrile |
| 48326 | YH3 CHEMBL3233208 ZINC000098209638 |
1 | C14 H13 N5 O2 S | InChI=1S/C14H13N5O2S/c1-7 -3-2-4-8(5-7)9(20)6-22-14 -16-10-11(18-14)17-13(15) 19-12(10)21/h2-5H,6H2,1H3 ,(H4,15,16,17,18,19,21); KDLSQBTYPBZMRM-UHFFFAOYSA-N |
Cc1cccc(c1)C(=O)CSc2[nH]c3c(n2)C(=O)NC(= N3)N; Cc1cccc(c1)C(=O)CSc2[nH]c3N=C(N)NC (=O)c3n2; O=C(c1cccc(c1)C)CSc3nc2c(N=C(N )NC2=O)n3 |
2-amino-8-{[2-(3-methylphenyl)-2-oxoethyl]sulfanyl}-1,9-dihydro-6H-purin-6-one |
| 48327 | YH4 CHEMBL3233209 ZINC000098209639 |
1 | C14 H13 N5 O2 S | InChI=1S/C14H13N5O2S/c1-7 -4-2-3-5-8(7)9(20)6-22-14 -16-10-11(18-14)17-13(15) 19-12(10)21/h2-5H,6H2,1H3 ,(H4,15,16,17,18,19,21); YXZULINHSYINAQ-UHFFFAOYSA-N |
O=C(c1ccccc1C)CSc3nc2N=C(N)NC(=O)c2n3; C c1ccccc1C(=O)CSc2[nH]c3c(n2)N=C(NC3=O)N; Cc1ccccc1C(=O)CSc2[nH]c3C(=O)NC(=Nc3n2) N |
2-amino-8-{[2-(2-methylphenyl)-2-oxoethyl]sulfanyl}-1,7-dihydro-6H-purin-6-one |
| 48328 | YH5 CHEMBL3233207 ZINC000005639805 |
4 | C14 H13 N5 O3 S | InChI=1S/C14H13N5O3S/c1-2 2-8-4-2-7(3-5-8)9(20)6-23 -14-16-10-11(18-14)17-13( 15)19-12(10)21/h2-5H,6H2, 1H3,(H4,15,16,17,18,19,21 ); SQNJCPSJSYBCFC-UHFFFAOYSA-N |
COc1ccc(cc1)C(=O)CSc2[nH]c3N=C(N)NC(=O)c 3n2; C3(c2nc(SCC(=O)c1ccc(cc1)OC)nc2N=C( N3)N)=O; COc1ccc(cc1)C(=O)CSc2[nH]c3c(n2 )C(=O)NC(=N3)N |
2-amino-8-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-1,9-dihydro-6H-purin-6-one |
| 48329 | YH6 CHEMBL3233203 ZINC000004639536 |
1 | C14 H13 N5 O2 S | InChI=1S/C14H13N5O2S/c1-7 -2-4-8(5-3-7)9(20)6-22-14 -16-10-11(18-14)17-13(15) 19-12(10)21/h2-5H,6H2,1H3 ,(H4,15,16,17,18,19,21); HIGGTDYQNPXEFT-UHFFFAOYSA-N |
O=C(c1ccc(cc1)C)CSc3nc2N=C(N)NC(=O)c2n3; Cc1ccc(cc1)C(=O)CSc2[nH]c3C(=O)NC(=Nc3n 2)N; Cc1ccc(cc1)C(=O)CSc2[nH]c3c(n2)N=C( NC3=O)N |
2-amino-8-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-1,7-dihydro-6H-purin-6-one |
| 48330 | YH7 ZINC000004353400 |
2 | C5 H5 N5 S | InChI=1S/C5H5N5S/c6-3-2-4 (8-1-7-2)10-5(11)9-3/h1H, (H4,6,7,8,9,10,11); LQJZZLRZEPKRRQ-UHFFFAOYSA-N |
C1=NC2=C(NC(=S)N=C2N1)N; NC1=C2N=CNC2=NC (=S)N1; S=C2N=C1C(N=CN1)=C(N2)N |
6-amino-1,9-dihydro-2H-purine-2-thione |
| 48331 | YH8 | 1 | C32 H33 F3 N8 O5 | InChI=1S/C32H33F3N8O5/c1- 3-23-27(40-11-13-41(14-12 -40)29(46)26-24(44)5-4-10 -36-26)30(47)43-31(38-28( 39-43)20-8-15-48-16-9-20) 42(23)18-25(45)37-22-7-6- 21(17-19(22)2)32(33,34)35 /h4-8,10,17,44H,3,9,11-16 ,18H2,1-2H3,(H,37,45); FLRLAYBOOSONEK-UHFFFAOYSA-N |
CCC1=C(C(=O)n2c(nc(n2)C3=CCOCC3)N1CC(=O) Nc4ccc(cc4C)C(F)(F)F)N5CCN(CC5)C(=O)c6c( cccn6)O; CCC1=C(N2CCN(CC2)C(=O)c3ncccc3O )C(=O)n4nc(nc4N1CC(=O)Nc5ccc(cc5C)C(F)(F )F)C6=CCOCC6 |
2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-7-oxidanylidene-6-[4-(3-oxidanylpyridin-2-yl)carbonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-~{N}-[2-methyl-4-(trifluoromethyl)phenyl]ethanamide |
| 48332 | YH9 ZINC000031351593 |
1 | C10 H17 N7 O11 S2 | InChI=1S/C10H17N7O11S2/c1 1-6-14-5-3(2-27-8(18)16-2 9(21,22)23)13-7(12)17-1-4 (28-30(24,25)26)10(19,20) 9(5,17)15-6/h3-5,19-20H,1 -2H2,(H2,12,13)(H,16,18)( H3,11,14,15)(H,21,22,23)( H,24,25,26)/t3-,4+,5-,9-/ m0/s1; OKSSKVHGKYJNLL-XXKOCQOQSA-N |
O=S(=O)(O)NC(=O)OCC1N=C(N)N2CC(OS(=O)(=O )O)C(O)(O)C32NC(N)=NC13; NC1=N[CH]2[CH]( COC(=O)N[S](O)(=O)=O)N=C(N)N3C[CH](O[S]( O)(=O)=O)C(O)(O)[C]23N1; C1[C@H](C([C@@] 23N1C(=N[C@H]([C@@H]2N=C(N3)N)COC(=O)NS( =O)(=O)O)N)(O)O)OS(=O)(=O)O; C1C(C(C23N1 C(=NC(C2N=C(N3)N)COC(=O)NS(=O)(=O)O)N)(O )O)OS(=O)(=O)O; NC1=N[C@H]2[C@H](COC(=O) N[S](O)(=O)=O)N=C(N)N3C[C@@H](O[S](O)(=O )=O)C(O)(O)[C@]23N1 |
({[(3aS,4R,7R,9R,10aS)-2,6-diamino-10,10-dihydroxy-9-(sulfooxy)-3a,4,9,10-tetrahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methoxy}carbonyl)sulfamic acid |
| 48333 | YHA ZINC000001529431 |
0 | C7 H15 N3 O3 | InChI=1S/C7H15N3O3/c8-5(6 (11)12)3-1-2-4-10-7(9)13/ h5H,1-4,8H2,(H,11,12)(H3, 9,10,13)/t5-/m0/s1; XIGSAGMEBXLVJJ-YFKPBYRVSA-N |
C(CCNC(=O)N)CC(C(=O)O)N; C(CCNC(=O)N)C[C @@H](C(=O)O)N; N[C@@H](CCCCNC(N)=O)C(O)= O; N[CH](CCCCNC(N)=O)C(O)=O; NC(CCCCNC(N )=O)C(=O)O |
Homocitrulline; N~6~-carbamoyl-L-lysine |
| 48334 | YHB | 2 | C43 H50 N10 O5 S | InChI=1S/C43H50N10O5S/c1- 25(27-10-12-28(13-11-27)3 7-26(2)46-24-59-37)47-41( 57)34-21-30(54)23-53(34)4 2(58)38(43(3,4)5)48-40(56 )29-14-15-45-36(20-29)52- 18-16-51(17-19-52)33-22-3 2(49-50-39(33)44)31-8-6-7 -9-35(31)55/h6-15,20,22,2 4-25,30,34,38,54-55H,16-1 9,21,23H2,1-5H3,(H2,44,50 )(H,47,57)(H,48,56)/t25-, 30+,34-,38+/m0/s1; UTVJRQFHWBOCCR-IKYVMSNGSA-N |
Cc1c(scn1)c2ccc(cc2)C(C)NC(=O)C3CC(CN3C( =O)C(C(C)(C)C)NC(=O)c4ccnc(c4)N5CCN(CC5) c6cc(nnc6N)c7ccccc7O)O; C[CH](NC(=O)[CH] 1C[CH](O)CN1C(=O)[CH](NC(=O)c2ccnc(c2)N3 CCN(CC3)c4cc(nnc4N)c5ccccc5O)C(C)(C)C)c6 ccc(cc6)c7scnc7C; Cc1c(scn1)c2ccc(cc2)[C @H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H]( C(C)(C)C)NC(=O)c4ccnc(c4)N5CCN(CC5)c6cc( nnc6N)c7ccccc7O)O; Cc1ncsc1c1ccc(cc1)C(C )NC(=O)C1CC(O)CN1C(=O)C(NC(=O)c1ccnc(c1) N1CCN(CC1)c1cc(nnc1N)c1ccccc1O)C(C)(C)C; C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[ C@@H](NC(=O)c2ccnc(c2)N3CCN(CC3)c4cc(nnc 4N)c5ccccc5O)C(C)(C)C)c6ccc(cc6)c7scnc7C |
N-(2-{4-[(6M)-3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl}pyridine-4-carbonyl)-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide |
| 48335 | YHC CHEMBL6068555 |
1 | C31 H31 Cl F3 N9 O5 | InChI=1S/C31H31ClF3N9O5/c 1-3-22-25(41-8-10-42(11-9 -41)28(47)24-26(46)17(2)3 6-16-37-24)29(48)44-30(39 -27(40-44)18-6-12-49-13-7 -18)43(22)15-23(45)38-21- 5-4-19(14-20(21)32)31(33, 34)35/h4-6,14,16,46H,3,7- 13,15H2,1-2H3,(H,38,45); XKYVECRUZPCRQR-UHFFFAOYSA-N |
CCC1=C(C(=O)n2c(nc(n2)C3=CCOCC3)N1CC(=O) Nc4ccc(cc4Cl)C(F)(F)F)N5CCN(CC5)C(=O)c6c (c(ncn6)C)O; CCC1=C(N2CCN(CC2)C(=O)c3ncn c(C)c3O)C(=O)n4nc(nc4N1CC(=O)Nc5ccc(cc5C l)C(F)(F)F)C6=CCOCC6 |
~{N}-[2-chloranyl-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-6-[4-(6-methyl-5-oxidanyl-pyrimidin-4-yl)carbonylpiperazin-1-yl]-7-oxidanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanamide |
| 48336 | YHD | 4 | C20 H25 B N2 O3 | InChI=1S/C20H25BN2O3/c1-2 3-13-5-8-18(23)20(24)22-1 9(21(25)26)14-15-9-11-17( 12-10-15)16-6-3-2-4-7-16/ h2-4,6-7,9-12,18-19,25-26 H,5,8,13-14H2,1H3,(H,22,2 4)/t18-,19-/m0/s1; VGGVSZZQWVUBBQ-OALUTQOASA-N |
CN1CCC[CH]1C(=O)N[CH](Cc2ccc(cc2)c3ccccc 3)B(O)O; B([C@H](Cc1ccc(cc1)c2ccccc2)NC( =O)[C@@H]3CCCN3C)(O)O; CN1CCC[C@H]1C(=O) N[C@@H](Cc2ccc(cc2)c3ccccc3)B(O)O; B(C(C c1ccc(cc1)c2ccccc2)NC(=O)C3CCCN3C)(O)O; O=C(NC(Cc1ccc(cc1)c1ccccc1)B(O)O)C1CCCN1 C |
N-[(1R)-2-([1,1'-biphenyl]-4-yl)-1-boronoethyl]-1-methyl-L-prolinamide |
| 48337 | YHE | 1 | C18 H15 N O3 | InChI=1S/C18H15NO3/c1-11- 7-12(2)9-14(8-11)18-15-10 -13(4-6-17(20)21)3-5-16(1 5)19-22-18/h3-10H,1-2H3,( H,20,21)/b6-4+; GVBOPZONHGVWNG-GQCTYLIASA-N |
O=C(O)/C=C/c1cc2c(onc2cc1)c1cc(C)cc(C)c1 ; Cc1cc(cc(c1)c2c3cc(ccc3no2)C=CC(=O)O)C ; Cc1cc(C)cc(c1)c2onc3ccc(/C=C/C(O)=O)cc 23; Cc1cc(C)cc(c1)c2onc3ccc(C=CC(O)=O)cc 23; Cc1cc(cc(c1)c2c3cc(ccc3no2)/C=C/C(=O )O)C |
(2E)-3-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid |
| 48338 | YHF | 9 | C15 H22 N5 O7 P | InChI=1S/C15H22N5O7P/c16- 13-10-14(18-6-17-13)20(7- 19-10)15-12(22)11(21)9(26 -15)5-25-28(23,24)27-8-3- 1-2-4-8/h6-9,11-12,15,21- 22H,1-5H2,(H,23,24)(H2,16 ,17,18)/t9-,11-,12-,15-/m 1/s1; ILDPDEYZUPQLBS-SDBHATRESA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)COP(=O)(O)OC4CCCC4)O)O)N; c1nc(c2 c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC4CCCC4 )O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO [P](O)(=O)OC4CCCC4)[C@@H](O)[C@H]3O; Nc1 ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC4C CCC4)[CH](O)[CH]3O; O=P(O)(OC1CCCC1)OCC1 OC(n2cnc3c(N)ncnc32)C(O)C1O |
5'-O-[(S)-(cyclopentyloxy)(hydroxy)phosphoryl]adenosine |
| 48339 | YHG | 4 | C29 H40 N8 O2 | InChI=1S/C29H40N8O2/c1-19 -14-25(21-15-31-35(3)26(2 1)32-19)36-12-4-24-22(16- 36)20(2)34-37(24)18-28-5- 8-29(9-6-28,10-7-28)33-27 (38)23-17-39-13-11-30-23/ h14-15,23,30H,4-13,16-18H 2,1-3H3,(H,33,38)/t23-,28 -,29+/m0/s1; OXDQXRVWDYGAHX-WTWMYVDVSA-N |
Cc1cc(c2cnn(c2n1)C)N3CCc4c(c(nn4CC56CCC( CC5)(CC6)NC(=O)C7COCCN7)C)C3; Cn1ncc2c(c c(C)nc12)N3CCc4n(CC56CCC(CC5)(CC6)NC(=O) [CH]7COCCN7)nc(C)c4C3; Cc1cc(c2cnn(c2n1) C)N3CCc4c(c(nn4CC56CCC(CC5)(CC6)NC(=O)[C @@H]7COCCN7)C)C3; Cn1ncc2c(cc(C)nc12)N3C Cc4n(CC56CCC(CC5)(CC6)NC(=O)[C@@H]7COCCN 7)nc(C)c4C3 |
(3~{S})-~{N}-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]morpholine-3-carboxamide |
| 48340 | YHH | 1 | C19 H17 N O3 | InChI=1S/C19H17NO3/c1-10- 5-11(2)7-13(6-10)18-16-8- 12(3-4-17(16)20-23-18)14- 9-15(14)19(21)22/h3-8,14- 15H,9H2,1-2H3,(H,21,22)/t 14-,15+/m1/s1; OCHGSHIMNGIHKA-CABCVRRESA-N |
Cc1cc(C)cc(c1)c2onc3ccc(cc23)[CH]4C[CH]4 C(O)=O; O=C(O)C1CC1c1cc2c(onc2cc1)c1cc(C )cc(C)c1; Cc1cc(cc(c1)c2c3cc(ccc3no2)C4C C4C(=O)O)C; Cc1cc(C)cc(c1)c2onc3ccc(cc23 )[C@H]4C[C@@H]4C(O)=O; Cc1cc(cc(c1)c2c3c c(ccc3no2)[C@H]4C[C@@H]4C(=O)O)C |
(1S,2S)-2-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]cyclopropane-1-carboxylic acid |
| 48341 | YHI | 2 | C23 H31 N3 O5 | InChI=1S/C23H31N3O5/c1-23 (2)17-11-26(22(30)31-13-1 4-6-4-3-5-7-14)19(18(17)2 3)21(29)25-16(12-27)10-15 -8-9-24-20(15)28/h3-7,15- 19,27H,8-13H2,1-2H3,(H,24 ,28)(H,25,29)/t15-,16-,17 -,18-,19-/m0/s1; KXNVRILCTPCDNL-VMXHOPILSA-N |
O=C1NCCC1CC(CO)NC(=O)C1C2C(CN1C(=O)OCc1c cccc1)C2(C)C; CC1(C)[CH]2CN([CH]([CH]12) C(=O)N[CH](CO)C[CH]3CCNC3=O)C(=O)OCc4ccc cc4; CC1(C2C1C(N(C2)C(=O)OCc3ccccc3)C(=O )NC(CC4CCNC4=O)CO)C; CC1([C@@H]2[C@H]1[C @H](N(C2)C(=O)OCc3ccccc3)C(=O)N[C@@H](C[ C@@H]4CCNC4=O)CO)C; CC1(C)[C@H]2CN([C@@H ]([C@@H]12)C(=O)N[C@H](CO)C[C@@H]3CCNC3= O)C(=O)OCc4ccccc4 |
benzyl (1R,2S,5S)-2-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate |
| 48342 | YHJ | 1 | C23 H31 N3 O5 | InChI=1S/C23H31N3O5/c27-1 3-18(11-16-9-10-24-21(16) 28)25-22(29)20-19-8-4-7-1 7(19)12-26(20)23(30)31-14 -15-5-2-1-3-6-15/h1-3,5-6 ,16-20,27H,4,7-14H2,(H,24 ,28)(H,25,29)/t16-,17-,18 -,19-,20-/m0/s1; BQHAUUUZCGWWEE-HVTWWXFQSA-N |
c1ccc(cc1)COC(=O)N2CC3CCCC3C2C(=O)NC(CC4 CCNC4=O)CO; OC[C@H](C[C@@H]1CCNC1=O)NC(= O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)OCc4cccc c4; OC[CH](C[CH]1CCNC1=O)NC(=O)[CH]2[CH] 3CCC[CH]3CN2C(=O)OCc4ccccc4; O=C1NCCC1CC (CO)NC(=O)C1C2CCCC2CN1C(=O)OCc1ccccc1; c 1ccc(cc1)COC(=O)N2C[C@@H]3CCCC3[C@H]2C(= O)N[C@@H](C[C@@H]4CCNC4=O)CO |
benzyl (1S,3aR,6aS)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate |
| 48343 | YHK | 6 | C13 H18 N5 O7 P | InChI=1S/C13H18N5O7P/c14- 11-8-12(16-4-15-11)18(5-1 7-8)13-10(20)9(19)7(24-13 )3-23-26(21,22)25-6-1-2-6 /h4-7,9-10,13,19-20H,1-3H 2,(H,21,22)(H2,14,15,16)/ t7-,9-,10-,13-/m1/s1; FJCZQSQASCNEEZ-QYVSTXNMSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O C4CC4)O)O)N; O=P(O)(OC1CC1)OCC1OC(n2cnc3 c(N)ncnc32)C(O)C1O; c1nc(c2c(n1)n(cn2)[C @H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC4 CC4)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO [P](O)(=O)OC4CC4)[CH](O)[CH]3O; Nc1ncnc2 n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC4CC4 )[C@@H](O)[C@H]3O |
5'-O-[(R)-(cyclopropyloxy)(hydroxy)phosphoryl]adenosine |
| 48344 | YHL CHEMBL61636 ZINC000000000751 |
2 | C19 H27 N O3 | InChI=1S/C19H27NO3/c1-12( 2)7-14-11-20-6-5-13-8-18( 22-3)19(23-4)9-15(13)16(2 0)10-17(14)21/h8-9,12,14, 16H,5-7,10-11H2,1-4H3/t14 -,16-/m1/s1; MKJIEFSOBYUXJB-GDBMZVCRSA-N |
COc1cc2CCN3C[C@@H](CC(C)C)C(=O)C[C@@H]3c 2cc1OC; CC(C)C[C@@H]1CN2CCc3cc(c(cc3[C@H ]2CC1=O)OC)OC; COc1cc2CCN3C[CH](CC(C)C)C (=O)C[CH]3c2cc1OC; CC(C)CC1CN2CCc3cc(c(c c3C2CC1=O)OC)OC; CC(C)CC1CN2CCc3cc(OC)c( OC)cc3C2CC1=O |
tetrabenazine; (3R,5R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one |
| 48345 | YHM ZINC000000608101 |
1 | C16 H13 Cl3 N2 O S | InChI=1S/C16H13Cl3N2OS/c1 7-12-1-2-13(14(18)7-12)15 (8-21-5-4-20-10-21)22-9-1 1-3-6-23-16(11)19/h1-7,10 ,15H,8-9H2/t15-/m1/s1; QXHHHPZILQDDPS-OAHLLOKOSA-N |
Clc1ccc([C@@H](Cn2ccnc2)OCc3ccsc3Cl)c(Cl )c1; c1cc(c(cc1Cl)Cl)C(Cn2ccnc2)OCc3ccsc 3Cl; Clc1ccc([CH](Cn2ccnc2)OCc3ccsc3Cl)c (Cl)c1; Clc1sccc1COC(Cn1ccnc1)c1ccc(Cl)c c1Cl; c1cc(c(cc1Cl)Cl)[C@@H](Cn2ccnc2)OC c3ccsc3Cl |
(S)-Tioconazole; 1-[(2S)-2-[(2-chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole |
| 48346 | YHN CHEMBL5204881 |
1 | C16 H13 N O3 | InChI=1S/C16H13NO3/c1-9-5 -10(2)7-12(6-9)15-13-8-11 (16(18)19)3-4-14(13)17-20 -15/h3-8H,1-2H3,(H,18,19); QBHYQWOHSDLSMR-UHFFFAOYSA-N |
Cc1cc(cc(c1)c2c3cc(ccc3no2)C(=O)O)C; O=C (O)c1cc2c(onc2cc1)c1cc(C)cc(C)c1; Cc1cc( C)cc(c1)c2onc3ccc(cc23)C(O)=O |
3-(3,5-dimethylphenyl)-2,1-benzoxazole-5-carboxylic acid |
| 48347 | YHO CHEMBL268037 ZINC000026000076 |
1 | C5 H11 N O3 | InChI=1S/C5H11NO3/c6-2-1- 3(7)5(9)4(2)8/h2-5,7-9H,1 ,6H2/t2-,3+,4-,5+/m1/s1; UUKWSEIZIMUXPU-LECHCGJUSA-N |
N[C@@H]1C[C@H](O)[C@H](O)[C@@H]1O; N[CH] 1C[CH](O)[CH](O)[CH]1O; OC1CC(N)C(O)C1O; C1C(C(C(C1O)O)O)N; C1[C@H]([C@H]([C@H]( [C@H]1O)O)O)N |
(1S,2S,3R,4R)-4-aminocyclopentane-1,2,3-triol |
| 48348 | YHP CHEMBL4876194 |
1 | C29 H25 F4 N5 O2 | InChI=1S/C29H25F4N5O2/c1- 2-37-27-24(22(16-34)36-38 (27)21-9-4-3-5-10-21)23(1 7-11-13-20(30)14-12-17)25 (28(37)40)35-26(39)18-7-6 -8-19(15-18)29(31,32)33/h 3-15,23,25H,2,16,34H2,1H3 ,(H,35,39)/t23-,25-/m0/s1; QEHZKPQZGREGTJ-ZCYQVOJMSA-N |
CCN1c2c(c(nn2c3ccccc3)CN)[C@@H]([C@@H](C 1=O)NC(=O)c4cccc(c4)C(F)(F)F)c5ccc(cc5)F ; CCN1C(=O)[CH](NC(=O)c2cccc(c2)C(F)(F)F )[CH](c3ccc(F)cc3)c4c(CN)nn(c5ccccc5)c14 ; CCN1C(=O)[C@@H](NC(=O)c2cccc(c2)C(F)(F )F)[C@@H](c3ccc(F)cc3)c4c(CN)nn(c5ccccc5 )c14; FC(F)(F)c1cccc(c1)C(=O)NC1C(=O)N(C C)c2c(C1c1ccc(F)cc1)c(nn2c1ccccc1)CN; CC N1c2c(c(nn2c3ccccc3)CN)C(C(C1=O)NC(=O)c4 cccc(c4)C(F)(F)F)c5ccc(cc5)F |
N-[(4S,5S)-3-(aminomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide |
| 48349 | YHQ | 9 | C13 H20 N5 O7 P | InChI=1S/C13H20N5O7P/c1-6 (2)25-26(21,22)23-3-7-9(1 9)10(20)13(24-7)18-5-17-8 -11(14)15-4-16-12(8)18/h4 -7,9-10,13,19-20H,3H2,1-2 H3,(H,21,22)(H2,14,15,16) /t7-,9-,10-,13-/m1/s1; UCVFYZHKFZWYCU-QYVSTXNMSA-N |
CC(C)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH] 1O)n2cnc3c(N)ncnc23; CC(C)O[P](O)(=O)OC[ C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)n cnc23; CC(C)OP(=O)(O)OCC1C(C(C(O1)n2cnc3 c2ncnc3N)O)O; CC(C)OP(=O)(O)OC[C@@H]1[C@ H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O; C C(C)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O )C1O |
5'-O-{(R)-hydroxy[(propan-2-yl)oxy]phosphoryl}adenosine |
| 48350 | YHR CHEMBL772 DB00206 ZINC000003938746 |
13 | C33 H40 N2 O9 | InChI=1S/C33H40N2O9/c1-38 -19-7-8-20-21-9-10-35-16- 18-13-27(44-32(36)17-11-2 5(39-2)30(41-4)26(12-17)4 0-3)31(42-5)28(33(37)43-6 )22(18)15-24(35)29(21)34- 23(20)14-19/h7-8,11-12,14 ,18,22,24,27-28,31,34H,9- 10,13,15-16H2,1-6H3/t18-, 22+,24-,27-,28+,31+/m1/s1; QEVHRUUCFGRFIF-MDEJGZGSSA-N |
COc1ccc2c(c1)[nH]c3c2CCN4[C@@H]3C[C@H]5[ C@@H](C4)C[C@H]([C@@H]([C@H]5C(=O)OC)OC) OC(=O)c6cc(c(c(c6)OC)OC)OC; CO[C@H]1[C@@ H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C @H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC )c(OC)c(OC)c6; COc1ccc2c(c1)[nH]c3c2CCN4 C3CC5C(C4)CC(C(C5C(=O)OC)OC)OC(=O)c6cc(c (c(c6)OC)OC)OC; CO[CH]1[CH](C[CH]2CN3CCc 4c([nH]c5cc(OC)ccc45)[CH]3C[CH]2[CH]1C(= O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6; COc1cc( cc(OC)c1OC)C(=O)OC1CC2CN3CCc4c5ccc(OC)cc 5[NH]c4C3CC2C(C1OC)C(=O)OC |
reserpine; methyl (4R)-11,17beta-dimethoxy-18beta-[(3,4,5-trimethoxybenzoyl)oxy]-3beta,20alpha-yohimban-16beta-carboxylate |
| 48351 | YHS | 1 | C16 H13 N5 O | InChI=1S/C16H13N5O/c1-9-5 -10(2)7-12(6-9)15-13-8-11 (16-17-20-21-18-16)3-4-14 (13)19-22-15/h3-8H,1-2H3, (H,17,18,20,21); PYDRHRMQZGFNTG-UHFFFAOYSA-N |
Cc1cc(cc(C)c1)c1onc2ccc(cc12)c1nnn[NH]1; Cc1cc(cc(c1)c2c3cc(ccc3no2)c4[nH]nnn4)C ; Cc1cc(C)cc(c1)c2onc3ccc(cc23)c4[nH]nnn 4 |
(5P)-3-(3,5-dimethylphenyl)-5-(1H-tetrazol-5-yl)-2,1-benzoxazole |
| 48352 | YHT | 9 | C13 H16 N5 O7 P | InChI=1S/C13H16N5O7P/c1-2 -3-23-26(21,22)24-4-7-9(1 9)10(20)13(25-7)18-6-17-8 -11(14)15-5-16-12(8)18/h1 ,5-7,9-10,13,19-20H,3-4H2 ,(H,21,22)(H2,14,15,16)/t 7-,9-,10-,13-/m1/s1; JGOCYNVVFDYFDU-QYVSTXNMSA-N |
C#CCOP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H] (O1)n2cnc3c2ncnc3N)O)O; O=P(O)(OCC#C)OCC 1OC(n2cnc3c(N)ncnc32)C(O)C1O; C#CCOP(=O) (O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O; Nc1n cnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OCC#C )[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O [C@H](CO[P](O)(=O)OCC#C)[C@@H](O)[C@H]3O |
5'-O-{(S)-hydroxy[(prop-2-yn-1-yl)oxy]phosphoryl}adenosine |
| 48353 | YHU | 2 | C7 H11 N3 O | InChI=1S/C7H11N3O/c1-5(2) 10-7(11)6-3-8-4-9-6/h3-5H ,1-2H3,(H,8,9)(H,10,11); OWYKHVLWBVIMNI-UHFFFAOYSA-N |
CC(C)NC(=O)c1c[nH]cn1 | ~{N}-propan-2-yl-1~{H}-imidazole-4-carboxamide |
| 48354 | YHV CHEMBL5091591 |
1 | C22 H31 F N4 O3 S | InChI=1S/C22H31FN4O3S/c1- 14-7-8-19(23)18-12-20(25- 21(14)18)22(28)24-15-5-4- 6-16(11-15)27-10-9-17(13- 27)26(2)31(3,29)30/h7-8,1 2,15-17,25H,4-6,9-11,13H2 ,1-3H3,(H,24,28)/t15-,16+ ,17+/m1/s1; ZLVKIBLQXFILMA-IKGGRYGDSA-N |
Fc1ccc(C)c2[NH]c(cc12)C(=O)NC1CCCC(C1)N1 CCC(C1)N(C)S(C)(=O)=O; CN([CH]1CCN(C1)[C H]2CCC[CH](C2)NC(=O)c3[nH]c4c(C)ccc(F)c4 c3)[S](C)(=O)=O; Cc1ccc(c2c1[nH]c(c2)C(= O)NC3CCCC(C3)N4CCC(C4)N(C)S(=O)(=O)C)F; CN([C@H]1CCN(C1)[C@H]2CCC[C@H](C2)NC(=O) c3[nH]c4c(C)ccc(F)c4c3)[S](C)(=O)=O; Cc1 ccc(c2c1[nH]c(c2)C(=O)N[C@@H]3CCC[C@@H]( C3)N4CC[C@@H](C4)N(C)S(=O)(=O)C)F |
4-fluoro-N-[(1R,3S)-3-{(3S)-3-[(methanesulfonyl)(methyl)amino]pyrrolidin-1-yl}cyclohexyl]-7-methyl-1H-indole-2-carboxamide |
| 48355 | YHW | 1 | C14 H9 N5 O | InChI=1S/C14H9N5O/c1-2-4- 9(5-3-1)13-11-8-10(14-15- 18-19-16-14)6-7-12(11)17- 20-13/h1-8H,(H,15,16,18,1 9); QREZWQBEFHLIQN-UHFFFAOYSA-N |
[nH]1nnnc1c2ccc3noc(c4ccccc4)c3c2; c1c(c cc2noc(c12)c1ccccc1)c1nnn[NH]1; c1ccc(cc 1)c2c3cc(ccc3no2)c4[nH]nnn4 |
(5P)-3-phenyl-5-(1H-tetrazol-5-yl)-2,1-benzoxazole |
| 48356 | YHX CHEMBL127655 ZINC000001529664 |
1 | C9 H6 N2 O3 | InChI=1S/C9H6N2O3/c12-10- 6-5-9(11(13)14)7-3-1-2-4- 8(7)10/h1-6H; YHQDZJICGQWFHK-UHFFFAOYSA-N |
c1ccc2c(c1)c(cc[n+]2[O-])[N+](=O)[O-]; [ O-][N+](=O)c2c1c(cccc1)[n+]([O-])cc2; [O -][N+](=O)c1cc[n+]([O-])c2ccccc12 |
4-NITROQUINOLINE 1-OXIDE |
| 48357 | YHY CHEMBL5076615 |
1 | C23 H27 F N4 O | InChI=1S/C23H27FN4O/c1-15 -7-8-20(24)19-14-21(26-22 (15)19)23(29)25-16-5-4-6- 18(13-16)28-11-9-17(10-12 -28)27(2)3/h4-8,13-14,17, 26H,9-12H2,1-3H3,(H,25,29 ); GBIAQCRLFDZGOQ-UHFFFAOYSA-N |
Cc1ccc(c2c1[nH]c(c2)C(=O)Nc3cccc(c3)N4CC C(CC4)N(C)C)F; Fc1ccc(C)c2[NH]c(cc12)C(= O)Nc1cc(ccc1)N1CCC(CC1)N(C)C; CN(C)C1CCN (CC1)c2cccc(NC(=O)c3[nH]c4c(C)ccc(F)c4c3 )c2 |
N-{3-[4-(dimethylamino)piperidin-1-yl]phenyl}-4-fluoro-7-methyl-1H-indole-2-carboxamide |
| 48358 | YHZ | 1 | C11 H21 N4 O12 P3 | InChI=1S/C11H21N4O12P3/c1 2-11-6(1-13-4-15-11)14-2- 7-9(16)10(17)8(26-7)3-25- 30(23,24)27-29(21,22)5-28 (18,19)20/h1,4,7-10,14,16 -17H,2-3,5H2,(H,21,22)(H, 23,24)(H2,12,13,15)(H2,18 ,19,20)/t7-,8+,9-,10+/m0/ s1; KVTJTUTWTFKEKT-QCLAVDOMSA-N |
O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC1OC(CNc2cn cnc2N)C(O)C1O; c1c(c(ncn1)N)NC[C@H]2[C@@ H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(CP(= O)(O)O)O)O)O; c1c(c(ncn1)N)NCC2C(C(C(O2) COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O; Nc1nc ncc1NC[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)( =O)C[P](O)(O)=O)[C@@H](O)[C@H]2O; Nc1ncn cc1NC[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)C [P](O)(O)=O)[CH](O)[CH]2O |
1-[(4-aminopyrimidin-5-yl)amino]-2,5-anhydro-1-deoxy-6-O-[(S)-hydroxy{[(R)-hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl]-D-allitol |
| 48359 | YI0 CHEMBL454733 ZINC000040380033 |
1 | C15 H11 Cl N2 O3 S | InChI=1S/C15H11ClN2O3S/c1 -21-9-4-2-8(3-5-9)15-14(1 7-18-22-15)10-6-11(16)13( 20)7-12(10)19/h2-7,19-20H ,1H3; FHKZHOZHULTQJI-UHFFFAOYSA-N |
COc1ccc(cc1)c2snnc2c3cc(Cl)c(O)cc3O; COc 1ccc(cc1)c2c(nns2)c3cc(c(cc3O)O)Cl; Clc3 c(O)cc(O)c(c1nnsc1c2ccc(OC)cc2)c3 |
4-CHLORO-6-[5-(4-METHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]BENZENE-1,3-DIOL |
| 48360 | YI1 | 1 | C14 H15 F2 N O4 P | InChI=1S/C14H14F2NO4P/c15 -14(16,22(18,19)20)13-3-1 -2-12(8-13)11-6-4-10(5-7- 11)9-21-17/h1-8H,9H2,17H3 ,(H-,18,19,20)/p+1; FWYIUZIHUWHORI-UHFFFAOYSA-O |
c1cc(cc(c1)C(F)(F)P(=O)(O)O)c2ccc(cc2)CO [NH3+]; [NH3+]OCc1ccc(cc1)c2cccc(c2)C(F) (F)[P](O)(O)=O |
[4-[3-(DIFLUORO-PHOSPHONO-METHYL)PHENYL]PHENYL]METHOXYAZANIUM |
| 48361 | YI2 CHEMBL472510 |
1 | C28 H44 O4 S | InChI=1S/C28H44O4S/c1-5-2 8(32,6-2)18-33-19(3)23-11 -12-24-21(8-7-14-27(23,24 )4)10-9-20-16-25(30)22(13 -15-29)26(31)17-20/h9-11, 13,19,24-26,29-32H,5-8,12 ,14-18H2,1-4H3/b20-9-,21- 10+,22-13-/t19-,24-,25+,2 6+,27+/m0/s1; PIRFBNFXEQEXIT-NSHLMRFWSA-N |
CCC(CC)(CSC(C)C1=CCC2C1(CCCC2=CC=C3CC(C( =CCO)C(C3)O)O)C)O; CCC(O)(CC)CS[CH](C)C1 =CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=CCO )[CH](O)C3; CCC(O)(CC)CS[C@@H](C)C1=CC[C @H]2/C(CCC[C@]12C)=C/C=C3C[C@@H](O)C(=CC O)[C@H](O)C3; CCC(CC)(CS[C@@H](C)C1=CC[C @@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=CCO) [C@@H](C3)O)O)C)O; OC3C(=C\CO)\C(O)C/C(= C\C=C1/CCCC2(C(=CCC12)C(SCC(O)(CC)CC)C)C )C3 |
(1R,2E,3R,5Z,7E)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethylidene)-9,10-secoestra-5,7,16-triene-1,3-diol |
| 48362 | YI3 ZINC000095921207 |
1 | C30 H52 O3 | InChI=1S/C30H52O3/c1-6-7- 10-23-15-17-30(5)27(21(2) 9-8-16-29(3,4)33)13-14-28 (30)26(23)12-11-22-18-24( 31)20-25(32)19-22/h11-12, 21,23-25,27-28,31-33H,6-1 0,13-20H2,1-5H3/b26-12+/t 21-,23-,24-,25-,27-,28+,3 0-/m1/s1; HGPWGYLACPHOSW-ZOBUFXTASA-N |
CCCC[C@@H]\1CC[C@]2([C@H](/C1=C/C=C3C[C@ H](C[C@@H](C3)O)O)CC[C@@H]2[C@H](C)CCCC( C)(C)O)C; OC3CC(=C/C=C1\C(CCCC)CCC2(C)C( C(C)CCCC(O)(C)C)CCC12)\CC(O)C3; CCCC[C@@ H]1CC[C@]2(C)[C@H](CC[C@H]2/C1=C/[CH]=[C @@]3C[C@@H](O)[CH2][C@H](O)C3)[C@H](C)CC CC(C)(C)O; CCCC[CH]1CC[C]2(C)[CH](CC[CH] 2C1=C[CH]=[C]3C[CH](O)[CH2][CH](O)C3)[CH ](C)CCCC(C)(C)O; CCCCC1CCC2(C(C1=CC=C3CC (CC(C3)O)O)CCC2C(C)CCCC(C)(C)O)C |
(1R,3R,7E,9beta,17beta)-9-butyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9,10-secoestra-5,7-diene-1,3-diol |
| 48363 | YI4 CHEMBL2426446 |
1 | C31 H50 O4 | InChI=1S/C31H50O4/c1-6-8- 23-14-17-31(5)26(21(2)9-7 -16-30(3,4)35)12-13-27(31 )24(23)11-10-22-19-28(33) 25(15-18-32)29(34)20-22/h 6,10-11,15,21,23,26-29,32 -35H,1,7-9,12-14,16-20H2, 2-5H3/b22-10-,24-11+,25-1 5+/t21-,23-,26-,27+,28-,2 9-,31-/m1/s1; VQPYCEUJPLIUFQ-ZVOFGSMJSA-N |
OC3C(=C\CO)\C(O)C\C(=C\C=C1/C(C/C=C)CCC2 (C)C(C(C)CCCC(O)(C)C)CCC12)C3; C[C@H](CC CC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CC[C@H] (/C2=C\C=C3C[C@H](C(=CCO)[C@@H](C3)O)O)C C=C)C; C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(= CC=C3C[CH](O)C(=CCO)[CH](O)C3)[CH](CC[C] 12C)CC=C; C[C@H](CCCC(C)(C)O)[C@H]1CC[C@ H]2/C(=C/C=C3C[C@@H](O)C(=CCO)[C@H](O)C3 )[C@@H](CC[C@]12C)CC=C; CC(CCCC(C)(C)O)C 1CCC2C1(CCC(C2=CC=C3CC(C(=CCO)C(C3)O)O)C C=C)C |
(1R,2Z,3R,5E,7E,9beta,17beta)-2-(2-hydroxyethylidene)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9-(prop-2-en-1-yl)-9,10-secoestra-5,7-diene-1,3-diol |
| 48364 | YI5 CHEMBL515048 ZINC000040848155 |
1 | C16 H13 Cl N2 O4 S | InChI=1S/C16H13ClN2O4S/c1 -22-13-4-3-8(5-14(13)23-2 )16-15(18-19-24-16)9-6-10 (17)12(21)7-11(9)20/h3-7, 20-21H,1-2H3; UTWGFIMJBOZKAO-UHFFFAOYSA-N |
COc1ccc(cc1OC)c2c(nns2)c3cc(c(cc3O)O)Cl; COc1ccc(cc1OC)c2snnc2c3cc(Cl)c(O)cc3O |
4-CHLORO-6-[5-(3,4-DIMETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]BENZENE-1,3-DIOL |
| 48365 | YI6 ZINC000000225417 |
7 | C10 H12 O3 | InChI=1S/C10H12O3/c1-2-13 -9-5-3-8(4-6-9)7-10(11)12 /h3-6H,2,7H2,1H3,(H,11,12 ); ZVVWZNFSMIFGEP-UHFFFAOYSA-N |
CCOc1ccc(cc1)CC(=O)O; CCOc1ccc(CC(O)=O)c c1 |
2-(4-ethoxyphenyl)ethanoic acid |
| 48366 | YI7 CHEMBL5889903 DB23607 |
1 | C39 H44 Cl F N4 O5 | InChI=1S/C39H44ClFN4O5/c1 -3-31-35-34-30(40)14-13-2 9-28(9-7-21-49-32-10-6-8- 25-24-26(41)11-12-27(25)3 2)38(39(46)47)45(37(29)34 )16-4-5-20-50-33(36(35)42 -43(31)2)15-17-44-18-22-4 8-23-19-44/h6,8,10-14,24, 33H,3-5,7,9,15-23H2,1-2H3 ,(H,46,47)/t33-/m1/s1; RQXSLNDYCDRXAC-MGBGTMOVSA-N |
CCc1c-2c(nn1C)[C@H](OCCCCn3c4c2c(ccc4c(c 3C(=O)O)CCCOc5cccc6c5ccc(c6)F)Cl)CCN7CCO CC7; CCc1n(C)nc2[C@@H](CCN3CCOCC3)OCCCCn 4c(C(O)=O)c(CCCOc5cccc6cc(F)ccc56)c7ccc( Cl)c(c47)c12; CCc1c-2c(nn1C)C(OCCCCn3c4c 2c(ccc4c(c3C(=O)O)CCCOc5cccc6c5ccc(c6)F) Cl)CCN7CCOCC7; CCc1n(C)nc2[CH](CCN3CCOCC 3)OCCCCn4c(C(O)=O)c(CCCOc5cccc6cc(F)ccc5 6)c7ccc(Cl)c(c47)c12; Fc1ccc2c(c1)cccc2O CCCc1c2ccc(Cl)c3c4c(CC)n(C)nc4C(CCN4CCOC C4)OCCCCn(c1C(=O)O)c23 |
(3aM,9S,15R)-4-chloro-3-ethyl-7-{3-[(6-fluoronaphthalen-1-yl)oxy]propyl}-2-methyl-15-[2-(morpholin-4-yl)ethyl]-2,10,11,12,13,15-hexahydropyrazolo[4',3':9,10][1,6]oxazacycloundecino[8,7,6-hi]indole-8-carboxylic acid |
| 48367 | YI8 | 1 | C15 H8 F3 N5 O | InChI=1S/C15H8F3N5O/c16-1 5(17,18)10-4-1-8(2-5-10)1 3-11-7-9(14-19-22-23-20-1 4)3-6-12(11)21-24-13/h1-7 H,(H,19,20,22,23); JAPDOBATQZBKTD-UHFFFAOYSA-N |
FC(F)(F)c1ccc(cc1)c1onc2ccc(cc12)c1nnn[N H]1; FC(F)(F)c1ccc(cc1)c2onc3ccc(cc23)c4 [nH]nnn4; c1cc(ccc1c2c3cc(ccc3no2)c4[nH] nnn4)C(F)(F)F |
(5M)-5-(1H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-2,1-benzoxazole |
| 48368 | YI9 | 1 | C12 H21 N3 O2 | InChI=1S/C12H21N3O2/c1-2- 3-4-5-6-7-8-13-10-9-11(16 )15-12(17)14-10/h2-9H2,1H 3,(H2,13,14,15,16,17); PNPWQWFLXGGIRQ-UHFFFAOYSA-N |
CCCCCCCCNC1=NC(=O)NC(=O)C1; O=C1N=C(NCCC CCCCC)CC(=O)N1 |
6-(octylamino)pyrimidine-2,4(3H,5H)-dione |
| 48369 | YIA | 8 | C35 H39 F2 N4 O3 | InChI=1S/C35H39F2N4O3/c1- 41(23-5-8-27-6-3-2-4-7-27 )24-21-39(22-25-41)35(43) 40(31-15-13-30(37)14-16-3 1)26-32-17-18-33(44-32)34 (42)38-20-19-28-9-11-29(3 6)12-10-28/h2-4,6-7,9-18H ,5,8,19-26H2,1H3,(H,38,42 ); XIDHOMHZHFMUIP-UHFFFAOYSA-N |
C[N]1(CCCc2ccccc2)CCN(CC1)C(=O)N(Cc3oc(c c3)C(=O)NCCc4ccc(F)cc4)c5ccc(F)cc5; C[N] 1(CCN(CC1)C(=O)N(Cc2ccc(o2)C(=O)NCCc3ccc (cc3)F)c4ccc(cc4)F)CCCc5ccccc5 |
~{N}-(4-fluorophenyl)-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-methyl-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide |
| 48370 | YIB | 1 | C15 H8 F3 N5 O2 | InChI=1S/C15H8F3N5O2/c16- 15(17,18)24-10-4-1-8(2-5- 10)13-11-7-9(14-19-22-23- 20-14)3-6-12(11)21-25-13/ h1-7H,(H,19,20,22,23); OPRMMWAPDMWRES-UHFFFAOYSA-N |
FC(F)(F)Oc1ccc(cc1)c1onc2ccc(cc12)c1nnn[ NH]1; FC(F)(F)Oc1ccc(cc1)c2onc3ccc(cc23) c4[nH]nnn4; c1cc(ccc1c2c3cc(ccc3no2)c4[n H]nnn4)OC(F)(F)F |
(5P)-5-(1H-tetrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]-2,1-benzoxazole |
| 48371 | YIC | 2 | C23 H32 N2 O4 | InChI=1S/C23H32N2O4/c26-2 1(14-13-17-8-4-5-9-17)25- 15-7-6-12-20(25)22(27)24- 19(23(28)29)16-18-10-2-1- 3-11-18/h1-3,10-11,17,19- 20H,4-9,12-16H2,(H,24,27) (H,28,29)/t19-,20-/m0/s1; PJAVAHBDHYDQSB-PMACEKPBSA-N |
c1ccc(cc1)CC(C(=O)O)NC(=O)C2CCCCN2C(=O)C CC3CCCC3; OC(=O)[C@H](Cc1ccccc1)NC(=O)[C @@H]2CCCCN2C(=O)CCC3CCCC3; c1ccc(cc1)C[C @@H](C(=O)O)NC(=O)[C@@H]2CCCCN2C(=O)CCC3 CCCC3; OC(=O)[CH](Cc1ccccc1)NC(=O)[CH]2C CCCN2C(=O)CCC3CCCC3 |
(2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)piperidin-2-yl]carbonylamino]-3-phenyl-propanoic acid |
| 48372 | YID | 1 | C34 H42 N4 O3 | InChI=1S/C34H42N4O3/c1-21 -32(22(2)41-36-21)23-13-1 8-29-28(19-23)35-33(38(29 )25-14-16-27(40-6)17-15-2 5)30-11-8-12-31(39)37(30) 26-10-7-9-24(20-26)34(3,4 )5/h7,9-10,13,18-20,25,27 ,30H,8,11-12,14-17H2,1-6H 3/t25-,27+,30-/m0/s1; AITZELJGZIFAPE-NSROOHRNSA-N |
Cc1noc(C)c1c1cc2nc(C3CCCC(=O)N3c3cc(ccc3 )C(C)(C)C)n(C3CCC(OC)CC3)c2cc1; CO[CH]1C C[CH](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[C H]5CCCC(=O)N5c6cccc(c6)C(C)(C)C; Cc1c(c( on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)[C@@H ]5CCCC(=O)N5c6cccc(c6)C(C)(C)C; Cc1c(c(o n1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)C5CCCC (=O)N5c6cccc(c6)C(C)(C)C; CO[C@@H]1CC[C@ @H](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[C@@ H]5CCCC(=O)N5c6cccc(c6)C(C)(C)C |
(6S)-1-(3-tert-butylphenyl)-6-{(5P)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4R)-4-methoxycyclohexyl]-1H-benzimidazol-2-yl}piperidin-2-one |
| 48373 | YIE | 1 | C8 H6 Cl N4 | InChI=1S/C8H6ClN4/c9-7-3- 1-6(2-4-7)5-8-10-12-13-11 -8/h1-4H,5H2/q-1; OWOYHKRGEMFARF-UHFFFAOYSA-N |
Clc1ccc(Cc2[n-]nnn2)cc1; c1cc(ccc1Cc2[n- ]nnn2)Cl |
5-[(4-chlorophenyl)methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene |
| 48374 | YIF CHEMBL785 ZINC000000057480 |
1 | C17 H21 N O3 | InChI=1S/C17H21NO3/c1-12( 17(21)14-4-8-16(20)9-5-14 )18-11-10-13-2-6-15(19)7- 3-13/h2-9,12,17-21H,10-11 H2,1H3/t12-,17-/m0/s1; IOVGROKTTNBUGK-SJCJKPOMSA-N |
CC(C(c1ccc(cc1)O)O)NCCc2ccc(cc2)O; C[C@@ H]([C@@H](c1ccc(cc1)O)O)NCCc2ccc(cc2)O; C[CH](NCCc1ccc(O)cc1)[CH](O)c2ccc(O)cc2; C[C@H](NCCc1ccc(O)cc1)[C@H](O)c2ccc(O)c c2; OC(c1ccc(O)cc1)C(C)NCCc1ccc(O)cc1 |
4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol |
| 48375 | YIG | 1 | C20 H13 N5 O2 | InChI=1S/C20H13N5O2/c1-2- 4-15(5-3-1)26-16-9-6-13(7 -10-16)19-17-12-14(20-21- 24-25-22-20)8-11-18(17)23 -27-19/h1-12H,(H,21,22,24 ,25); RMVHXXZAXAMVLU-UHFFFAOYSA-N |
c1ccc(cc1)Oc2ccc(cc2)c3c4cc(ccc4no3)c5[n H]nnn5; [nH]1nnnc1c2ccc3noc(c4ccc(Oc5ccc cc5)cc4)c3c2; c1c(ccc2noc(c12)c1ccc(Oc2c cccc2)cc1)c1nnn[NH]1 |
(5P)-3-(4-phenoxyphenyl)-5-(1H-tetrazol-5-yl)-2,1-benzoxazole |
| 48376 | YIH | 1 | C8 H5 Cl2 N4 O | InChI=1S/C8H5Cl2N4O/c9-6- 2-1-5(3-7(6)10)15-4-8-11- 13-14-12-8/h1-3H,4H2/q-1; XRNCVRGDXIBVNS-UHFFFAOYSA-N |
c1cc(c(cc1OCc2n[n-]nn2)Cl)Cl; Clc1ccc(OC c2n[n-]nn2)cc1Cl |
5-[[3,4-bis(chloranyl)phenoxy]methyl]-1,2,4-triaza-3-azanidacyclopenta-1,4-diene |
| 48377 | YII | 1 | C19 H18 N4 O2 S | InChI=1S/C19H18N4O2S/c1-2 2-17-9-14(26(2)25)6-7-15( 17)16-10-21-23(19(24)18(1 6)22)11-12-4-3-5-13(20)8- 12/h3-10H,11,20H2,1-2H3/t 26-/m1/s1; NJHOCORPIDXRKR-AREMUKBSSA-N |
Cn1c2cc(ccc2c3C=NN(Cc4cccc(N)c4)C(=O)c13 )[S@@](C)=O; CS(=O)c1cc2c(cc1)c1C=NN(Cc3 cccc(N)c3)C(=O)c1n2C; Cn1c2cc(ccc2c3c1C( =O)N(N=C3)Cc4cccc(c4)N)S(=O)C; Cn1c2cc(c cc2c3C=NN(Cc4cccc(N)c4)C(=O)c13)[S](C)=O |
3-[(3-aminophenyl)methyl]-5-methyl-7-[methyl(oxidanyl)-$l^{3}-sulfanyl]pyridazino[4,5-b]indol-4-one |
| 48378 | YIJ | 2 | C31 H39 N O6 | InChI=1S/C31H39NO6/c1-20( 37-26(34)21-7-5-4-6-8-21) 23-11-12-30-24-10-9-22-17 -29(35)14-13-27(22,2)31(2 4,38-29)25(33)18-28(23,30 )19-32(3)15-16-36-30/h4-8 ,10-11,20,22,25,33,35H,9, 12-19H2,1-3H3/t20-,22-,25 -,27+,28+,29-,30+,31+/m1/ s1; BQDUFJGPBNLKPK-UDTYFQFOSA-N |
C[C@H](C1=CC[C@@]23[C@@]1(C[C@H]([C@@]45 C2=CC[C@H]6[C@@]4(CC[C@](C6)(O5)O)C)O)CN (CCO3)C)OC(=O)c7ccccc7; CC(OC(=O)c1ccccc 1)C1=CCC23OCCN(C)CC13CC(O)C13OC4(O)CC(CC =C12)C3(C)CC4; C[CH](OC(=O)c1ccccc1)C2=C C[C]34OCCN(C)C[C]23C[CH](O)[C]56O[C]7(O) CC[C]5(C)[CH](CC=C46)C7; CC(C1=CCC23C1(C C(C45C2=CCC6C4(CCC(C6)(O5)O)C)O)CN(CCO3) C)OC(=O)c7ccccc7; C[C@@H](OC(=O)c1ccccc1 )C2=CC[C@@]34OCCN(C)C[C@@]23C[C@@H](O)[C @]56O[C@]7(O)CC[C@@]5(C)[C@H](CC=C46)C7 |
(1R)-1-[(5aR,7aR,9R,11aS,11bS,12R,13aR)-9,12-dihydroxy-2,11a-dimethyl-1,2,3,4,7a,8,9,10,11,11a,12,13-dodecahydro-7H-9,11b-epoxy-13a,5a-prop[1]enophenanthro[2,1-f][1,4]oxazepin-14-yl]ethyl benzoate |
| 48379 | YIK | 1 | C18 H14 N6 O2 | InChI=1S/C18H14N6O2/c25-1 8(10-4-5-10)19-13-3-1-2-1 1(8-13)16-14-9-12(17-20-2 3-24-21-17)6-7-15(14)22-2 6-16/h1-3,6-10H,4-5H2,(H, 19,25)(H,20,21,23,24); ZDYGRDMSDBGSHI-UHFFFAOYSA-N |
c1cc(cc(c1)NC(=O)C2CC2)c3c4cc(ccc4no3)c5 n[nH]nn5; O=C(Nc1cccc(c1)c1onc2ccc(cc12) c1n[NH]nn1)C1CC1; O=C(Nc1cccc(c1)c2onc3c cc(cc23)c4n[nH]nn4)C5CC5 |
N-{(3P)-3-[(5P)-5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl}cyclopropanecarboxamide |
| 48380 | YIL | 1 | C30 H41 N7 O5 S | InChI=1S/C30H41N7O5S/c1-1 8(2)14-23(35-26(39)16-20- 8-6-9-21(15-20)17-34-19(3 )38)27(40)37-25(12-7-13-3 3-29(31)32)30(41,42)28-36 -22-10-4-5-11-24(22)43-28 /h4-6,8-11,15,18,23,25,41 -42H,7,12-14,16-17H2,1-3H 3,(H,34,38)(H,35,39)(H,37 ,40)(H4,31,32,33)/t23-,25 -/m0/s1; PJRWAYIGCZNXHI-ZCYQVOJMSA-N |
CC(=O)NCc1cccc(c1)CC(=O)NC(CC(C)C)C(=O)N C(CCCNC(=N)N)C(O)(O)c1nc2ccccc2s1; [H]/N =C(\N)/NCCC[C@@H](C(c1nc2ccccc2s1)(O)O)N C(=O)[C@H](CC(C)C)NC(=O)Cc3cccc(c3)CNC(= O)C; CC(C)CC(C(=O)NC(CCCNC(=N)N)C(c1nc2c cccc2s1)(O)O)NC(=O)Cc3cccc(c3)CNC(=O)C; CC(C)C[CH](NC(=O)Cc1cccc(CNC(C)=O)c1)C(= O)N[CH](CCCNC(N)=N)C(O)(O)c2sc3ccccc3n2; CC(C)C[C@H](NC(=O)Cc1cccc(CNC(C)=O)c1)C (=O)N[C@@H](CCCNC(N)=N)C(O)(O)c2sc3ccccc 3n2 |
N~2~-{[3-(acetamidomethyl)phenyl]acetyl}-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1,1-dihydroxypentan-2-yl]-L-leucinamide |
| 48381 | YIN CHEMBL567426 ZINC000002245670 |
1 | C24 H16 Br2 N4 O | InChI=1S/C24H16Br2N4O/c25 -16-9-5-14(6-10-16)22-20- 21(29-24-27-13-28-30(22)2 4)18-3-1-2-4-19(18)31-23( 20)15-7-11-17(26)12-8-15/ h1-13,22-23H,(H,27,28,29) /t22-,23+/m0/s1; HNNGTASVWGJHBY-XZOQPEGZSA-N |
c1ccc2c(c1)C3=C(C(N4C(=N3)NC=N4)c5ccc(cc 5)Br)C(O2)c6ccc(cc6)Br; Brc1ccc(cc1)C2N6 N=CNC6=NC4=C2C(Oc3ccccc34)c5ccc(Br)cc5; Brc1ccc(cc1)[C@H]2Oc3ccccc3C4=C2[C@@H](N 5N=CNC5=N4)c6ccc(Br)cc6; c1ccc2c(c1)C3=C ([C@@H](N4C(=N3)NC=N4)c5ccc(cc5)Br)[C@H] (O2)c6ccc(cc6)Br; Brc1ccc(cc1)[CH]2Oc3cc ccc3C4=C2[CH](N5N=CNC5=N4)c6ccc(Br)cc6 |
(6R,7S)-6,7-bis(4-bromophenyl)-7,11-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine; chromenotriazolopyrimidine 1 |
| 48382 | YIO ZINC000003873643 |
42 | C6 H12 O5 S | InChI=1S/C6H12O5S/c7-1-2- 3(8)4(9)5(10)6(12)11-2/h2 -10,12H,1H2/t2-,3+,4+,5-, 6+/m1/s1; JUSMHIGDXPKSID-PHYPRBDBSA-N |
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)S )O)O)O)O; C(C1C(C(C(C(O1)S)O)O)O)O; OC[C @H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@H]1O; OC[CH]1O[CH](S)[CH](O)[CH](O)[CH]1O |
1-thio-beta-D-galactopyranose; (2R,3R,4S,5R,6S)-2-(HYDROXYMETHYL)-6-SULFANYL-OXANE-3,4,5-TRIOL; 1-thio-beta-D-galactose; 1-thio-D-galactose; 1-thio-galactose |
| 48383 | YIP | 2 | C8 H6 Cl N4 O | InChI=1S/C8H6ClN4O/c9-6-2 -1-3-7(4-6)14-5-8-10-12-1 3-11-8/h1-4H,5H2/q-1; YMQZGHUJRRCFAM-UHFFFAOYSA-N |
c1cc(cc(c1)Cl)OCc2n[n-]nn2; Clc1cccc(OCc 2n[n-]nn2)c1 |
5-[(3-chloranylphenoxy)methyl]-1,2,4-triaza-3-azanidacyclopenta-1,4-diene |
| 48384 | YIQ ZINC000095920525 |
1 | C20 H19 N7 O | InChI=1S/C20H19N7O/c1-11( 26-27-20(21)22)13-3-5-16- 14(8-13)9-18(25-16)19(28) 24-15-4-2-12-6-7-23-17(12 )10-15/h2-10,23,25H,1H3,( H,24,28)(H4,21,22,27)/b26 -11+; STGJVWUQAFPAMH-KBKYJPHKSA-N |
C/C(=N\NC(=N)N)/c1ccc2c(c1)cc([nH]2)C(=O )Nc3ccc4cc[nH]c4c3; CC(=NNC(=N)N)c1ccc2c (c1)cc([nH]2)C(=O)Nc3ccc4cc[nH]c4c3; O=C (c2cc1cc(\C(=N\NC(=[N@H])N)C)ccc1n2)Nc3c cc4c(c3)ncc4; CC(=N\NC(N)=N)/c1ccc2[nH]c (cc2c1)C(=O)Nc3ccc4cc[nH]c4c3; CC(=NNC(N )=N)c1ccc2[nH]c(cc2c1)C(=O)Nc3ccc4cc[nH] c4c3 |
(E)-5-(1-(2-CARBAMIMIDOYLHYDRAZONO)ETHYL)-N-(1H-INDOL-6-YL)-1H-INDOLE-2-CARBOXAMIDE |
| 48385 | YIR ZINC000095920501 |
1 | C20 H19 N7 O3 | InChI=1S/C20H19N7O3/c21-2 0(22)26-25-15-5-1-3-11-9- 13(7-8-14(11)15)23-19(28) 16-10-12-4-2-6-17(27(29)3 0)18(12)24-16/h2,4,6-10,2 4H,1,3,5H2,(H,23,28)(H4,2 1,22,26)/b25-15+; CFOWEKJDEFRRLQ-MFKUBSTISA-N |
c1cc2cc([nH]c2c(c1)[N+](=O)[O-])C(=O)Nc3 ccc4c(c3)CCCC4=NNC(=N)N; [H]/N=C(\N)/N/N =C/1\CCCc2c1ccc(c2)NC(=O)c3cc4cccc(c4[nH ]3)[N+](=O)[O-]; NC(=N)NN=C1CCCc2cc(NC(= O)c3[nH]c4c(cccc4[N+]([O-])=O)c3)ccc12; [O-][N+](=O)c1cccc2c1nc(c2)C(=O)Nc4ccc3\ C(=N\NC(=[N@H])N)CCCc3c4; NC(=N)N/N=C/1C CCc2cc(NC(=O)c3[nH]c4c(cccc4[N+]([O-])=O )c3)ccc/12 |
(E)-N-(5-(2-CARBAMIMIDOYLHYDRAZONO)-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)-7-NITRO-1H-INDOLE-2-CARBOXAMIDE |
| 48386 | YIS CHEMBL1938400 DB12138 |
1 | C35 H34 Cl N7 O3 S2 | InChI=1S/C35H34ClN7O3S2/c 1-35(2,3)30-19-32(43(41-3 0)23-12-14-27(45)26(36)18 -23)38-34(46)37-20-22-8-4 -6-10-28(22)48-24-13-15-3 1-39-40-33(42(31)21-24)25 -9-5-7-11-29(25)47-17-16- 44/h4-15,18-19,21,44-45H, 16-17,20H2,1-3H3,(H2,37,3 8,46); VGEXRDWWPSGZDH-UHFFFAOYSA-N |
CC(C)(C)c1cc(n(n1)c2ccc(c(c2)Cl)O)NC(=O) NCc3ccccc3Sc4ccc5nnc(n5c4)c6ccccc6SCCO; CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc3ccc4nnc( n4c3)c5ccccc5SCCO)n(n1)c6ccc(O)c(Cl)c6; Clc1c(O)ccc(c1)n2nc(cc2NC(=O)NCc6ccccc6S c5cn3c(nnc3c4ccccc4SCCO)cc5)C(C)(C)C |
1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)-1H-pyrazol-5-yl]-3-{2-[(3-{2-[(2-hydroxyethyl)sulfanyl]phenyl}[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]benzyl}urea |
| 48387 | YIT ZINC000095921189 |
1 | C21 H24 N6 O2 | InChI=1S/C21H24N6O2/c1-3- 4-18(26-27-21(22)23)13-5- 7-15(8-6-13)24-20(28)19-1 2-14-11-16(29-2)9-10-17(1 4)25-19/h5-12,25H,3-4H2,1 -2H3,(H,24,28)(H4,22,23,2 7)/b26-18+; IFLKHYHIUCIDRM-NLRVBDNBSA-N |
CCC/C(=N\NC(=N)N)/c1ccc(cc1)NC(=O)c2cc3c c(ccc3[nH]2)OC; O=C(c2cc1cc(OC)ccc1n2)Nc 3ccc(\C(=N\NC(=[N@H])N)CCC)cc3; CCCC(=N\ NC(N)=N)/c1ccc(NC(=O)c2[nH]c3ccc(OC)cc3c 2)cc1; CCCC(=NNC(=N)N)c1ccc(cc1)NC(=O)c2 cc3cc(ccc3[nH]2)OC; CCCC(=NNC(N)=N)c1ccc (NC(=O)c2[nH]c3ccc(OC)cc3c2)cc1 |
N-{4-[(1E)-N-carbamimidoylbutanehydrazonoyl]phenyl}-5-methoxy-1H-indole-2-carboxamide |
| 48388 | YIU | 1 | C20 H18 N6 O2 | InChI=1S/C20H18N6O2/c27-2 0(12-4-1-2-5-12)21-15-7-3 -6-13(10-15)18-16-11-14(1 9-22-25-26-23-19)8-9-17(1 6)24-28-18/h3,6-12H,1-2,4 -5H2,(H,21,27)(H,22,23,25 ,26); OFSLXIACVHOLTC-UHFFFAOYSA-N |
c1cc(cc(c1)NC(=O)C2CCCC2)c3c4cc(ccc4no3) c5n[nH]nn5; O=C(Nc1cccc(c1)c1onc2ccc(cc1 2)c1n[NH]nn1)C1CCCC1; O=C(Nc1cccc(c1)c2o nc3ccc(cc23)c4n[nH]nn4)C5CCCC5 |
N-{(3P)-3-[(5P)-5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl}cyclopentanecarboxamide |
| 48389 | YIV CHEMBL45466 ZINC000001687324 |
1 | C5 H11 N O | InChI=1S/C5H11NO/c1-2-3-4 -6-5-7/h5H,2-4H2,1H3,(H,6 ,7); QQGNLKJAIVSNCO-UHFFFAOYSA-N |
CCCCNC=O; O=CNCCCC | N-butylformamide |
| 48390 | YIW CHEMBL1938736 ZINC000073223569 |
1 | C30 H33 N7 O S | InChI=1S/C30H33N7OS/c1-20 (2)28-34-33-26-16-15-23(1 9-36(26)28)39-24-14-10-9- 11-21(24)18-31-29(38)32-2 7-17-25(30(3,4)5)35-37(27 )22-12-7-6-8-13-22/h6-17, 19-20H,18H2,1-5H3,(H2,31, 32,38); GQJUPNKTYNFBRZ-UHFFFAOYSA-N |
O=C(Nc2cc(nn2c1ccccc1)C(C)(C)C)NCc5ccccc 5Sc3cn4c(nnc4cc3)C(C)C; CC(C)c1nnc2ccc(S c3ccccc3CNC(=O)Nc4cc(nn4c5ccccc5)C(C)(C) C)cn12; CC(C)c1nnc2n1cc(cc2)Sc3ccccc3CNC (=O)Nc4cc(nn4c5ccccc5)C(C)(C)C |
1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea |
| 48391 | YIX CHEMBL1938764 ZINC000003986364 |
1 | C19 H23 N5 O S | InChI=1S/C19H23N5OS/c1-4- 20-19(25)21-11-14-7-5-6-8 -16(14)26-15-9-10-17-22-2 3-18(13(2)3)24(17)12-15/h 5-10,12-13H,4,11H2,1-3H3, (H2,20,21,25); PHHKWHBPRKFKKF-UHFFFAOYSA-N |
O=C(NCC)NCc3ccccc3Sc1cn2c(nnc2cc1)C(C)C; CCNC(=O)NCc1ccccc1Sc2ccc3nnc(n3c2)C(C)C ; CCNC(=O)NCc1ccccc1Sc2ccc3nnc(C(C)C)n3c 2 |
1-ethyl-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea; CE-159167 |
| 48392 | YIY ZINC000103562122 |
1 | C25 H24 F N5 O2 | InChI=1S/C25H24FN5O2/c1-2 5(2,3)22-15-23(31(30-22)1 9-7-4-6-17(26)14-19)29-24 (32)28-18-9-11-20(12-10-1 8)33-21-8-5-13-27-16-21/h 4-16,30H,1-3H3,(H,28,32)/ b29-23+; VWGLIDHWYMNSEW-BYNJWEBRSA-N |
CC(C)(C)C1=CC(=NC(=O)Nc2ccc(cc2)Oc3cccnc 3)N(N1)c4cccc(c4)F; CC(C)(C)C1=C/C(=N\C( =O)Nc2ccc(cc2)Oc3cccnc3)/N(N1)c4cccc(c4) F; CC(C)(C)C1=CC(=NC(=O)Nc2ccc(Oc3cccnc3 )cc2)N(N1)c4cccc(F)c4; Fc1cccc(c1)N4C(=N /C(=O)Nc3ccc(Oc2cccnc2)cc3)/C=C(N4)C(C)( C)C |
(1E)-1-[5-TERT-BUTYL-2-(3-FLUOROPHENYL)-1H-PYRAZOL-3-YLIDENE]-3-(4-PYRIDIN-3-YLOXYPHENYL)UREA |
| 48393 | YIZ CHEMBL5438818 |
1 | C10 H12 N2 O3 | InChI=1S/C10H12N2O3/c1-7( 13)11-6-8-2-4-9(5-3-8)10( 14)12-15/h2-5,15H,6H2,1H3 ,(H,11,13)(H,12,14); DWOKCNQEXSKNLD-UHFFFAOYSA-N |
ONC(=O)c1ccc(CNC(C)=O)cc1; CC(=O)NCc1ccc (cc1)C(=O)NO |
4-(acetamidomethyl)-N-hydroxybenzamide |
| 48394 | YJ0 | 19 | 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-YZLOFLECSA-N |
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[CH](CO[CH]7O[CH](CO)[CH](O[CH]8O[CH] (CO)[CH](O)[CH](O)[CH]8O)[CH](O)[CH]7O)C O[CH]9O[CH](CO)[CH](OC%10OC(CO)C(O)C(O)C %10O)[CH](O)[CH]9O; OC1C(O)C(O)C(CO)OC1O C1C(O)C(O)C(OC1CO)OCC(COC1OC(CO)C(OC2OC( CO)C(O)C(O)C2O)C(O)C1O)CCOC1CC2=CCC3C(CC C4(C)C5C(CC34)OC3(CCC(C)CO3)C5C)C2(C)CC1 ; CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C CC(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]1 CC[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)OC2C(C(C(C(O2)CO)O)O) O)O)O)C)C)C)OC1; 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](CO)[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](OC%10OC( CO)C(O)C(O)C%10O)[C@H](O)[C@H]9O |
(2R)-2-{[(4-O-hexopyranosyl-beta-D-glucopyranosyl)oxy]methyl}-4-{[(25R)-5beta,14beta,17beta-spirostan-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside |
| 48395 | YJ1 CHEMBL5074285 |
1 | C19 H26 N4 O2 | InChI=1S/C19H26N4O2/c1-12 -3-2-4-13-11-16(23-18(12) 13)19(25)22-15-7-5-14(6-8 -15)21-17(24)9-10-20/h2-4 ,11,14-15,23H,5-10,20H2,1 H3,(H,21,24)(H,22,25)/t14 -,15-; AEUGFQSECICIPH-SHTZXODSSA-N |
Cc1cccc2cc([nH]c12)C(=O)N[C@H]3CC[C@@H]( CC3)NC(=O)CCN; Cc1cccc2c1[nH]c(c2)C(=O)N C3CCC(CC3)NC(=O)CCN; NCCC(=O)NC1CCC(CC1) NC(=O)c1cc2cccc(C)c2[NH]1; Cc1cccc2cc([n H]c12)C(=O)N[CH]3CC[CH](CC3)NC(=O)CCN |
N-[(1r,4r)-4-(beta-alanylamino)cyclohexyl]-7-methyl-1H-indole-2-carboxamide |
| 48396 | YJ2 | 1 | C25 H25 Br Cl N3 O4 S | InChI=1S/C25H25BrClN3O4S/ c26-17-7-5-16(6-8-17)25(1 1-12-25)23(32)30-14-18(35 (33,34)21-4-2-1-3-19(21)2 7)13-20(30)22(31)29-24(15 -28)9-10-24/h1-8,15,18,20 ,28H,9-14H2,(H,29,31)/b28 -15+/t18-,20+/m1/s1; JULPOVZLNNTNGB-OIRADOGLSA-N |
Clc1ccccc1[S](=O)(=O)[CH]2C[CH](N(C2)C(= O)C3(CC3)c4ccc(Br)cc4)C(=O)NC5(CC5)C=N; O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H] )CC2)N(C(=O)C4(c3ccc(Br)cc3)CC4)C5; Clc1 ccccc1[S](=O)(=O)[C@@H]2C[C@H](N(C2)C(=O )C3(CC3)c4ccc(Br)cc4)C(=O)NC5(CC5)C=N; c 1ccc(c(c1)S(=O)(=O)C2CC(N(C2)C(=O)C3(CC3 )c4ccc(cc4)Br)C(=O)NC5(CC5)C=N)Cl; c1ccc (c(c1)S(=O)(=O)[C@@H]2C[C@H](N(C2)C(=O)C 3(CC3)c4ccc(cc4)Br)C(=O)NC5(CC5)C=N)Cl |
(2S,4R)-1-[1-(4-BROMOPHENYL)CYCLOPROPYL]CARBONYL-4-(2-CHLOROPHENYL)SULFONYL-N-[1-(IMINOMETHYL)CYCLOPROPYL]PYRROLIDINE-2-CARBOXAMIDE |
| 48397 | YJ3 | 1 | C19 H18 N6 O2 | InChI=1S/C19H18N6O2/c1-2- 12(10-15(3-1)26-14-6-8-20 -9-7-14)18-16-11-13(19-21 -24-25-22-19)4-5-17(16)23 -27-18/h1-5,10-11,14,20H, 6-9H2,(H,21,22,24,25); FXFKJFJHJWBHQJ-UHFFFAOYSA-N |
c1c(ccc2noc(c12)c1cccc(OC2CCNCC2)c1)c1n[ NH]nn1; c1cc(cc(c1)OC2CCNCC2)c3c4cc(ccc4 no3)c5n[nH]nn5; C1CC(CCN1)Oc2cccc(c2)c3o nc4ccc(cc34)c5n[nH]nn5 |
(3P,5P)-3-{3-[(piperidin-4-yl)oxy]phenyl}-5-(2H-tetrazol-5-yl)-2,1-benzoxazole |
| 48398 | YJ4 CHEMBL4871913 |
2 | C18 H18 N6 O2 | InChI=1S/C18H18N6O2/c1-3- 19-18-22-12-5-4-8-20-16(1 2)17(23-18)24-10-15(25)21 -13-9-11(26-2)6-7-14(13)2 4/h4-9H,3,10H2,1-2H3,(H,2 1,25)(H,19,22,23); FLLCARSUVGNNTL-UHFFFAOYSA-N |
CCNc1nc2cccnc2c(n1)N3CC(=O)Nc4c3ccc(c4)O C; CCNc1nc2cccnc2c(n1)N3CC(=O)Nc4cc(OC)c cc34; CCNc1nc2cccnc2c(n1)N1CC(=O)Nc2cc(c cc21)OC |
4-[2-(ethylamino)pyrido[3,2-d]pyrimidin-4-yl]-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one |
| 48399 | YJ5 CHEMBL5438435 |
3 | C17 H26 N2 O3 | InChI=1S/C17H26N2O3/c1-3- 5-7-16(20)19(12-6-4-2)13- 14-8-10-15(11-9-14)17(21) 18-22/h8-11,22H,3-7,12-13 H2,1-2H3,(H,18,21); RUZXVBRXLWFADZ-UHFFFAOYSA-N |
CCCCN(Cc1ccc(cc1)C(=O)NO)C(=O)CCCC; CCCC C(=O)N(CCCC)Cc1ccc(cc1)C(=O)NO |
4-[(N-butylpentanamido)methyl]-N-hydroxybenzamide |
| 48400 | YJ6 | 8 | C41 H41 Cl2 F2 N4 O3 | InChI=1S/C41H41Cl2F2N4O3/ c42-37-18-10-32(27-38(37) 43)29-49(24-4-7-30-5-2-1- 3-6-30)25-22-47(23-26-49) 41(51)48(35-15-13-34(45)1 4-16-35)28-36-17-19-39(52 -36)40(50)46-21-20-31-8-1 1-33(44)12-9-31/h1-3,5-6, 8-19,27H,4,7,20-26,28-29H 2,(H,46,50); YQJHJAGZYIUEMW-UHFFFAOYSA-N |
Fc1ccc(CCNC(=O)c2oc(CN(C(=O)N3CC[N](CCCc 4ccccc4)(CC3)Cc5ccc(Cl)c(Cl)c5)c6ccc(F)c c6)cc2)cc1; c1ccc(cc1)CCC[N]2(CCN(CC2)C( =O)N(Cc3ccc(o3)C(=O)NCCc4ccc(cc4)F)c5ccc (cc5)F)Cc6ccc(c(c6)Cl)Cl |
4-[(3,4-dichlorophenyl)methyl]-~{N}-(4-fluorophenyl)-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide; -(3,4-Dichlorobenzyl)-4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)(4-fluorophenyl)carbamoyl)-1-(3-phenylpropyl)piperazin-1-ium |