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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 23201 |  HFZ CHEMBL1763 DB00774 ZINC000000897225 |
5 | C8 H8 F3 N3 O4 S2 | InChI=1S/C8H8F3N3O4S2/c9- 8(10,11)4-1-5-7(2-6(4)19( 12,15)16)20(17,18)14-3-13 -5/h1-2,13-14H,3H2,(H2,12 ,15,16); DMDGGSIALPNSEE-UHFFFAOYSA-N |
N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1C(F) (F)F; c1c(c(cc2c1NCNS2(=O)=O)S(=O)(=O)N) C(F)(F)F; FC(F)(F)c2c(cc1c(NCNS1(=O)=O)c 2)S(=O)(=O)N |
6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide |
| 23202 |  HG |
51 | Hg | InChI=1S/Hg/q+2; BQPIGGFYSBELGY-UHFFFAOYSA-N |
[Hg++]; [Hg+2] | MERCURY (II) ION |
| 23203 |  HG0 CHEMBL436559 DB06468 ZINC000013474734 |
2 | C12 H17 N3 O3 S | InChI=1S/C12H17N3O3S/c1-7 (2)9-5-4-8(11(16)15-12(13 )14)6-10(9)19(3,17)18/h4- 7H,1-3H3,(H4,13,14,15,16); IWXNYAIICFKCTM-UHFFFAOYSA-N |
CC(C)c1ccc(cc1S(=O)(=O)C)C(=O)N=C(N)N; C C(C)c1ccc(cc1[S](C)(=O)=O)C(=O)N=C(N)N |
N-[bis(azanyl)methylidene]-3-methylsulfonyl-4-propan-2-yl-benzamide |
| 23204 |  HG1 ZINC000098208992 |
4 | C18 H35 N O7 | InChI=1S/C18H35NO7/c20-10 -9-19(11-14(22)17(25)18(2 6)15(23)12-21)16(24)8-4-7 -13-5-2-1-3-6-13/h13-15,1 7-18,20-23,25-26H,1-12H2/ t14-,15+,17+,18+/m0/s1; XAMJEPWYNXYYBT-BURFUSLBSA-N |
C1CCC(CC1)CCCC(=O)N(CCO)C[C@@H]([C@H]([C @@H]([C@@H](CO)O)O)O)O; OCCN(C[C@H](O)[C @@H](O)[C@H](O)[C@H](O)CO)C(=O)CCCC1CCCC C1; O=C(N(CC(O)C(O)C(O)C(O)CO)CCO)CCCC1C CCCC1; C1CCC(CC1)CCCC(=O)N(CCO)CC(C(C(C( CO)O)O)O)O; OCCN(C[CH](O)[CH](O)[CH](O)[ CH](O)CO)C(=O)CCCC1CCCCC1 |
1-[(4-cyclohexylbutanoyl)(2-hydroxyethyl)amino]-1-deoxy-D-glucitol; C-HEGA-10 |
| 23205 |  HG2 |
0 | Br2 Hg | InChI=1S/2BrH.Hg/h2*1H;/q ;;+2/p-2; NGYIMTKLQULBOO-UHFFFAOYSA-L |
Br[Hg]Br | DIBROMOMERCURY |
| 23206 |  HG3 |
4 | C3 H9 O7 P | InChI=1S/C3H9O7P/c4-2(3(5 )6)1-10-11(7,8)9/h2-6H,1H 2,(H2,7,8,9)/t2-/m1/s1; TWWJQBIRJNUHBT-UWTATZPHSA-N |
C(C(C(O)O)O)OP(=O)(O)O; OC(O)[CH](O)CO[P ](O)(O)=O; OC(O)[C@H](O)CO[P](O)(O)=O; C ([C@H](C(O)O)O)OP(=O)(O)O |
[(2~{R})-2,3,3-tris(oxidanyl)propyl] dihydrogen phosphate |
| 23207 |  HG4 CHEMBL4440744 |
2 | C34 H38 N12 O4 | InChI=1S/C34H38N12O4/c1-5 -45-27(15-19(3)41-45)31(4 9)39-33-37-23-17-21(29(35 )47)9-11-25(23)43(33)13-7 -8-14-44-26-12-10-22(30(3 6)48)18-24(26)38-34(44)40 -32(50)28-16-20(4)42-46(2 8)6-2/h9-12,15-18H,5-8,13 -14H2,1-4H3,(H2,35,47)(H2 ,36,48)(H,37,39,49)(H,38, 40,50); ICZSAXDKFXTSGL-UHFFFAOYSA-N |
CCn1c(cc(n1)C)C(=O)Nc2nc3cc(ccc3n2CCCCn4 c5ccc(cc5nc4NC(=O)c6cc(nn6CC)C)C(=O)N)C( =O)N; CCn1nc(C)cc1C(=O)Nc2nc3cc(ccc3n2CC CCn4c(NC(=O)c5cc(C)nn5CC)nc6cc(ccc46)C(N )=O)C(N)=O; c6(cc(C(Nc2n(c1c(cc(cc1)C(N) =O)n2)CCCCn5c(NC(c3n(CC)nc(c3)C)=O)nc4c5 ccc(c4)C(=O)N)=O)n(CC)n6)C |
1,1'-(butane-1,4-diyl)bis{2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-1H-benzimidazole-5-carboxamide} |
| 23208 |  HG5 CHEMBL4469087 |
3 | C30 H38 N6 O2 | InChI=1S/C30H38N6O2/c1-5- 25-29(37)35(4)26-19-31-30 (33-28(26)36(25)20-21-10- 8-7-9-11-21)32-24-13-12-2 3(18-27(24)38-6-2)22-14-1 6-34(3)17-15-22/h7-13,18- 19,22,25H,5-6,14-17,20H2, 1-4H3,(H,31,32,33)/t25-/m 1/s1; TWABWUVZWXSPTC-RUZDIDTESA-N |
CCC1C(=O)N(c2cnc(nc2N1Cc3ccccc3)Nc4ccc(c c4OCC)C5CCN(CC5)C)C; CCOc1cc(ccc1Nc2ncc3 N(C)C(=O)[CH](CC)N(Cc4ccccc4)c3n2)C5CCN( C)CC5; CCOc1cc(ccc1Nc2ncc3N(C)C(=O)[C@@H ](CC)N(Cc4ccccc4)c3n2)C5CCN(C)CC5; CC[C@ @H]1C(=O)N(c2cnc(nc2N1Cc3ccccc3)Nc4ccc(c c4OCC)C5CCN(CC5)C)C |
(7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-(phenylmethyl)-7~{H}-pteridin-6-one |
| 23209 |  HG6 CHEMBL4849950 |
2 | C15 H7 Cl O4 | InChI=1S/C15H7ClO4/c16-11 -6-7(15(19)20)5-10-12(11) 14(18)9-4-2-1-3-8(9)13(10 )17/h1-6H,(H,19,20); WRJVLGUSGCVLDE-UHFFFAOYSA-N |
c1ccc2c(c1)C(=O)c3cc(cc(c3C2=O)Cl)C(=O)O ; OC(=O)c1cc(Cl)c2C(=O)c3ccccc3C(=O)c2c1 |
4-chloranyl-9,10-bis(oxidanylidene)anthracene-2-carboxylic acid |
| 23210 |  HG7 ZINC000083385171 |
0 | C13 H21 N3 O2 | InChI=1S/C13H21N3O2/c1-16 (2)8-4-7-15-13(18)12(14)1 0-5-3-6-11(17)9-10/h3,5-6 ,9,12,17H,4,7-8,14H2,1-2H 3,(H,15,18)/t12-/m0/s1; KSEUOWAHQDFOCP-LBPRGKRZSA-N |
CN(C)CCCNC(=O)[CH](N)c1cccc(O)c1; CN(C)C CCNC(=O)[C@@H](N)c1cccc(O)c1; CN(C)CCCNC (=O)[C@H](c1cccc(c1)O)N; CN(C)CCCNC(=O)C (c1cccc(c1)O)N |
(2S)-2-azanyl-N-[3-(dimethylamino)propyl]-2-(3-hydroxyphenyl)ethanamide |
| 23211 |  HG8 CHEMBL4449858 |
2 | C29 H38 N6 O2 S | InChI=1S/C29H38N6O2S/c1-6 -24-28(36)34(5)25-16-30-2 9(32-27(25)35(24)17-22-14 -19(3)18-38-22)31-23-9-8- 21(15-26(23)37-7-2)20-10- 12-33(4)13-11-20/h8-9,14- 16,18,20,24H,6-7,10-13,17 H2,1-5H3,(H,30,31,32)/t24 -/m1/s1; RKWOVOVDWBRGQO-XMMPIXPASA-N |
CCC1C(=O)N(c2cnc(nc2N1Cc3cc(cs3)C)Nc4ccc (cc4OCC)C5CCN(CC5)C)C; CCOc1cc(ccc1Nc2nc c3N(C)C(=O)[C@@H](CC)N(Cc4scc(C)c4)c3n2) C5CCN(C)CC5; CC[C@@H]1C(=O)N(c2cnc(nc2N1 Cc3cc(cs3)C)Nc4ccc(cc4OCC)C5CCN(CC5)C)C; CCOc1cc(ccc1Nc2ncc3N(C)C(=O)[CH](CC)N(C c4scc(C)c4)c3n2)C5CCN(C)CC5 |
(7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7~{H}-pteridin-6-one |
| 23212 |  HG9 DB01970 ZINC000014880162 |
3 | C17 H35 N O7 | InChI=1S/C17H35NO7/c1-2-3 -4-5-6-7-8-15(23)18(9-10- 19)11-13(21)16(24)17(25)1 4(22)12-20/h13-14,16-17,1 9-22,24-25H,2-12H2,1H3/t1 3-,14+,16-,17+/m1/s1; REPLXGVUTGZQCG-WTTBNOFXSA-N |
CCCCCCCCC(=O)N(CCO)C[CH](O)[CH](O)[CH](O )[CH](O)CO; CCCCCCCCC(=O)N(CCO)C[C@@H](O )[C@@H](O)[C@@H](O)[C@@H](O)CO; CCCCCCCC C(=O)N(CCO)CC(C(C(C(CO)O)O)O)O; CCCCCCCC C(=O)N(CCO)C[C@H]([C@H]([C@H]([C@H](CO)O )O)O)O; O=C(N(CCO)CC(O)C(O)C(O)C(O)CO)CC CCCCCC |
1-DEOXY-1-[(2-HYDROXYETHYL)(NONANOYL)AMINO]HEXITOL; HG9A-9; NONANOYL-N-HYDROXYETHYLGLUCAMIDE |
| 23213 |  HGA CHEMBL63893 DB02446 ZINC000002522574 |
4 | C5 H10 N2 O4 | InChI=1S/C5H10N2O4/c6-3(5 (9)10)1-2-4(8)7-11/h3,11H ,1-2,6H2,(H,7,8)(H,9,10)/ t3-/m0/s1; YVGZXTQJQNXIAU-VKHMYHEASA-N |
N[C@@H](CCC(=O)NO)C(O)=O; O=C(NO)CCC(C(= O)O)N; N[CH](CCC(=O)NO)C(O)=O; C(CC(=O)N O)C(C(=O)O)N; C(CC(=O)NO)[C@@H](C(=O)O)N |
GLUTAMINE HYDROXAMATE |
| 23214 |  HGB DB01671 |
27 | C7 H6 Hg O3 | InChI=1S/C7H5O2.Hg.H2O/c8 -7(9)6-4-2-1-3-5-6;;/h2-5 H,(H,8,9);;1H2/q;+1;/p-1; WMHRYLDWLOGHSG-UHFFFAOYSA-M |
O=C(O)c1ccc([Hg]O)cc1; c1cc(ccc1C(=O)O)[ Hg]O; O[Hg]c1ccc(cc1)C(O)=O |
4-(HYDROXYMERCURY)BENZOIC ACID |
| 23215 |  HGC |
0 | C H3 Hg | InChI=1/CH3.Hg/h1H3;/q;+1 /rCH3Hg/c1-2/h1H3/q+1; DBUXSCUEGJMZAE-JPUIZPALAZ |
C[Hg+]; [Hg+]C | METHYL MERCURY ION |
| 23216 |  HGD |
2 | C20 H32 Hg N6 O12 S2 | InChI=1S/2C10H17N3O6S.Hg/ c2*11-5(10(18)19)1-2-7(14 )13-6(4-20)9(17)12-3-8(15 )16;/h2*5-6,20H,1-4,11H2, (H,12,17)(H,13,14)(H,15,1 6)(H,18,19);/q;;+2/p-2/t2 *5-,6-;/m00./s1; LUQCMRZJGIPGCC-PRKWKTPOSA-L |
N[CH](CCC(=O)N[CH](CS[Hg]SC[CH](NC(=O)CC [CH](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)= O)C(O)=O; N[C@@H](CCC(=O)N[C@@H](CS[Hg]S C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O )=O)C(=O)NCC(O)=O)C(O)=O; O=C(NC(C(=O)NC C(=O)O)CS[Hg]SCC(C(=O)NCC(=O)O)NC(=O)CCC (C(=O)O)N)CCC(C(=O)O)N; C(CC(=O)N[C@@H]( CS[Hg]SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@ @H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O )N; C(CC(=O)NC(CS[Hg]SCC(C(=O)NCC(=O)O)N C(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O )N |
mercury bis(L-gamma-glutamyl-3-sulfido-L-alanylglycine); S-Mercury glutathione |
| 23217 |  HGE ZINC000000244880 |
3 | C12 H17 N3 O2 | InChI=1S/C12H17N3O2/c1-2- 17-12(16)10-3-7-15(8-4-10 )11-9-13-5-6-14-11/h5-6,9 -10H,2-4,7-8H2,1H3; QYHCUDIPSWPYON-UHFFFAOYSA-N |
CCOC(=O)C1CCN(CC1)c2cnccn2 | ethyl 1-pyrazin-2-ylpiperidine-4-carboxylate |
| 23218 |  HGF CHEMBL1614995 ZINC000064744267 |
1 | C22 H20 N4 O3 | InChI=1S/C22H20N4O3/c1-28 -6-7-29-15-8-14(10-23-12- 15)19-9-17-13(11-25-19)2- 3-16-20-18(26-21(16)17)4- 5-24-22(20)27/h2-3,8-12,2 6H,4-7H2,1H3,(H,24,27); ZYTDQGRQFPNBGA-UHFFFAOYSA-N |
O=C2c1c3c(nc1CCN2)c5c(cc3)cnc(c4cc(OCCOC )cnc4)c5; COCCOc1cncc(c1)c2cc3c4[nH]c5CC NC(=O)c5c4ccc3cn2; COCCOc1cc(cnc1)c2cc3c (ccc4c3[nH]c5c4C(=O)NCC5)cn2 |
2-[5-(2-methoxyethoxy)pyridin-3-yl]-8,9,10,11-tetrahydro-7H-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin-7-one |
| 23219 |  HGG ZINC000197905676 |
1 | C26 H42 N7 O20 P3 S | InChI=1S/C26H42N7O20P3S/c 1-26(2,21(40)24(41)29-4-3 -15(35)28-5-6-57-17(38)8- 13(34)7-16(36)37)10-50-56 (47,48)53-55(45,46)49-9-1 4-20(52-54(42,43)44)19(39 )25(51-14)33-12-32-18-22( 27)30-11-31-23(18)33/h11- 14,19-21,25,34,39-40H,3-1 0H2,1-2H3,(H,28,35)(H,29, 41)(H,36,37)(H,45,46)(H,4 7,48)(H2,27,30,31)(H2,42, 43,44)/t13-,14+,19+,20+,2 1-,25+/m0/s1; IIYZSYKTQRIPRG-UPWLPGGHSA-N |
O=C(O)CC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C( C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(n cnc12)N)C(O)C3OP(=O)(O)O; CC(C)(CO[P](O) (=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1 O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(= O)NCCC(=O)NCCSC(=O)C[CH](O)CC(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)nc nc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@ @H](O)CC(O)=O; CC(C)(COP(=O)(O)OP(=O)(O) OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O )C(C(=O)NCCC(=O)NCCSC(=O)CC(CC(=O)O)O)O; CC(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)NCCSC(=O)C [C@H](CC(=O)O)O)O |
(3R,5S,9R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,21-tetrahydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide; 3-Hydroxyl Glutaryl CoA |
| 23220 |  HGH CHEMBL4464064 |
1 | C13 H11 N5 O3 | InChI=1S/C13H11N5O3/c14-1 3-17-11-10(15-6-16-11)12( 18-13)21-8-3-1-2-7(4-8)5- 9(19)20/h1-4,6H,5H2,(H,19 ,20)(H3,14,15,16,17,18); BLWZOYNPKKUDEW-UHFFFAOYSA-N |
Nc1nc2[nH]cnc2c(Oc3cccc(CC(O)=O)c3)n1; c 1cc(cc(c1)Oc2c3c([nH]cn3)nc(n2)N)CC(=O)O |
2-[3-[(2-azanyl-9~{H}-purin-6-yl)oxy]phenyl]ethanoic acid |
| 23221 |  HGI DB04445 |
2 | Hg I2 | InChI=1S/Hg.2HI/h;2*1H/q+ 2;;/p-2; YFDLHELOZYVNJE-UHFFFAOYSA-L |
I[Hg]I | MERCURY (II) IODIDE; MERCURY DIIODIDE |
| 23222 |  HGJ |
1 | C23 H24 N6 O3 | InChI=1S/C23H24N6O3/c1-3- 29-19(11-14(2)27-29)22(32 )26-23-25-17-12-16(21(24) 31)9-10-18(17)28(23)13-20 (30)15-7-5-4-6-8-15/h4-12 ,20,30H,3,13H2,1-2H3,(H2, 24,31)(H,25,26,32)/t20-/m 0/s1; NMXJYHHOVIHSBO-FQEVSTJZSA-N |
CCn1c(cc(n1)C)C(=O)Nc2nc3cc(ccc3n2C[C@@H ](c4ccccc4)O)C(=O)N; CCn1c(cc(n1)C)C(=O) Nc2nc3cc(ccc3n2CC(c4ccccc4)O)C(=O)N; CCn 1nc(C)cc1C(=O)Nc2nc3cc(ccc3n2C[CH](O)c4c cccc4)C(N)=O; c1c3c(cc(c1)C(N)=O)nc(NC(c 2cc(nn2CC)C)=O)n3CC(O)c4ccccc4; CCn1nc(C )cc1C(=O)Nc2nc3cc(ccc3n2C[C@H](O)c4ccccc 4)C(N)=O |
2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-1-[(2R)-2-hydroxy-2-phenylethyl]-1H-benzimidazole-5-carboxamide |
| 23223 |  HGK |
1 | C13 H11 N O4 | InChI=1S/C13H11NO4/c15-12 -8-11(5-6-14-12)18-10-3-1 -9(2-4-10)7-13(16)17/h1-6 H,7-8H2,(H,16,17); WRCYZEFOPRPDCR-UHFFFAOYSA-N |
c1cc(ccc1CC(=O)O)OC2=CC=NC(=O)C2; OC(=O) Cc1ccc(OC2=CC=NC(=O)C2)cc1 |
2-[4-[(2-oxidanylidene-3~{H}-pyridin-4-yl)oxy]phenyl]ethanoic acid |
| 23224 |  HGL |
0 | C9 H12 N6 O3 | InChI=1S/C9H12N6O3/c10-4( 8(17)18)1-2-15-3-12-5-6(1 5)13-9(11)14-7(5)16/h3-4H ,1-2,10H2,(H,17,18)(H3,11 ,13,14,16)/t4-/m0/s1; GDUSYGWHRRYUNO-BYPYZUCNSA-N |
N[C@@H](CCn1cnc2C(=O)NC(=Nc12)N)C(O)=O; c1nc2c(n1CCC(C(=O)O)N)N=C(NC2=O)N; c1nc2 c(n1CC[C@@H](C(=O)O)N)N=C(NC2=O)N; N[CH] (CCn1cnc2C(=O)NC(=Nc12)N)C(O)=O; O=C(O)C (N)CCn1c2N=C(NC(=O)c2nc1)N |
(2S)-2-amino-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)butanoic acid |
| 23225 |  HGM |
0 | C9 H11 N O3 | InChI=1S/C9H11NO3/c1-10-8 (9(12)13)6-2-4-7(11)5-3-6 /h2-5,8,10-11H,1H3,(H,12, 13)/t8-/m1/s1; IGBFTIYLYPOJFU-MRVPVSSYSA-N |
CN[C@H](c1ccc(cc1)O)C(=O)O; CN[CH](C(O)= O)c1ccc(O)cc1; CN[C@@H](C(O)=O)c1ccc(O)c c1; CNC(c1ccc(cc1)O)C(=O)O |
(2R)-2-(4-hydroxyphenyl)-2-(methylamino)ethanoic acid |
| 23226 |  HGN |
0 | Hg2 | InChI=1S/2Hg; KYKQHSMYWLWROM-UHFFFAOYSA-N |
[Hg].[Hg]; [Hg][Hg] | mercuriomercury |
| 23227 |  HGP |
0 | C38 H77 N O8 P | InChI=1S/C38H76NO8P/c1-6- 8-10-12-14-16-18-19-21-22 -24-26-28-30-37(40)44-34- 36(35-46-48(42,43)45-33-3 2-39(3,4)5)47-38(41)31-29 -27-25-23-20-17-15-13-11- 9-7-2/h36H,6-35H2,1-5H3/p +1/t36-/m1/s1; UIXXHROAQSBBOV-PSXMRANNSA-O |
O=C(OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)(OCC[ N+](C)(C)C)O)CCCCCCCCCCCCCCC; CCCCCCCCCC CCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+]( C)(C)C)OC(=O)CCCCCCCCCCCCC; CCCCCCCCCCCC CCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C) C)OC(=O)CCCCCCCCCCCCC; CCCCCCCCCCCCCCCC( =O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC CCCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OC[C@H] (CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC CCCCCCC |
(1-HEXADECANOYL-2-TETRADECANOYL-GLYCEROL-3-YL) PHOSPHONYL CHOLINE |
| 23228 |  HGQ ZINC000005037781 |
4 | C5 H4 Br N O | InChI=1S/C5H4BrNO/c6-4-1- 2-7-5(8)3-4/h1-3H,(H,7,8); SSLMGOKTIUIZLY-UHFFFAOYSA-N |
C1=CNC(=O)C=C1Br; BrC1=CC(=O)NC=C1 | 4-bromanyl-1~{H}-pyridin-2-one |
| 23229 |  HGR ZINC000263620693 |
0 | C23 H29 N O12 | InChI=1S/C23H29NO12/c1-8( 22(32)24-13-14(27)16(29)2 1-20(15(13)28)33-7-34-21) 5-10-3-4-12(11(26)6-10)35 -23-18(31)17(30)19(36-23) 9(2)25/h4-6,13-21,23,27-3 1H,3,7H2,1-2H3,(H,24,32)/ b8-5+/t13-,14+,15-,16-,17 +,18+,19-,20+,21-,23-/m1/ s1; LDTRVHIISSLXOQ-IIHALWDASA-N |
CC(=O)[C@H]1O[C@@H](OC2=CCC(=CC2=O)/C=C( C)/C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@H]4O CO[C@H]4[C@@H]3O)[C@@H](O)[C@@H]1O; CC(= CC1=CC(=O)C(=CC1)OC2C(C(C(O2)C(=O)C)O)O) C(=O)NC3C(C(C4C(C3O)OCO4)O)O; C/C(=C\C1= CC(=O)C(=CC1)O[C@H]2[C@H]([C@@H]([C@H](O 2)C(=O)C)O)O)/C(=O)N[C@@H]3[C@@H]([C@H]( [C@@H]4[C@H]([C@@H]3O)OCO4)O)O; CC(=O)[C H]1O[CH](OC2=CCC(=CC2=O)C=C(C)C(=O)N[CH] 3[CH](O)[CH](O)[CH]4OCO[CH]4[CH]3O)[CH]( O)[CH]1O; C=1C(=O)C(=CCC=1[C@H]=C(C(NC3C (O)C(C2C(OCO2)C3O)O)=O)C)OC4OC(C(O)C4O)C (C)=O |
Hygromycin A |
| 23230 |  HGS ZINC000006292519 |
4 | C11 H19 N3 O6 S | InChI=1S/C11H19N3O6S/c12- 6(11(19)20)1-2-8(15)14-7( 5-21)10(18)13-4-3-9(16)17 /h6-7,21H,1-5,12H2,(H,13, 18)(H,14,15)(H,16,17)(H,1 9,20)/t6-,7+/m1/s1; HKBNQXMLSMKLJV-RQJHMYQMSA-N |
C(CC(=O)NC(CS)C(=O)NCCC(=O)O)C(C(=O)O)N; C(CC(=O)N[C@@H](CS)C(=O)NCCC(=O)O)[C@H] (C(=O)O)N; N[CH](CCC(=O)N[CH](CS)C(=O)NC CC(O)=O)C(O)=O; N[C@H](CCC(=O)N[C@@H](CS )C(=O)NCCC(O)=O)C(O)=O |
D-gamma-glutamyl-L-cysteinyl-beta-alanine |
| 23231 |  HGT ZINC000263620733 |
0 | C8 H20 N2 O8 Sn | InChI=1S/C8H17N2O5.3H2O.S n/c9-5-7(14)6(13)4(3-12)1 5-8(5)10-1-2-11;;;;/h4-8, 10,12-14H,1-3,9H2;3*1H2;/ q-1;;;;+4/p-3/t4-,5-,6+,7 +,8+;;;;/m0..../s1; MAPJSMXDKVHPKF-JEQMFHPXSA-K |
N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@H]1 NCCO[Sn](O)(O)O; C(CO[Sn](O)(O)O)NC1C(C( C(C(O1)CO)O)O)N; O[Sn](O)(O)OCCNC1OC(C(O )C(O)C1N)CO; C(CO[Sn](O)(O)O)N[C@H]1[C@H ]([C@H]([C@@H]([C@@H](O1)CO)O)O)N; N[CH] 1[CH](O)[CH](O)[CH](CO)O[CH]1NCCO[Sn](O) (O)O |
(2-((2R,3S,4R,5S,6S)-3-AMINO-4,5-DIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YLAMINO)ETHOXY)STANNANETRIOL |
| 23232 |  HGU CHEMBL309499 DB03770 ZINC000014880922 |
2 | C H5 N3 O | InChI=1S/CH5N3O/c2-1(3)4- 5/h5H,(H4,2,3,4); WFBHRSAKANVBKH-UHFFFAOYSA-N |
NC(=N)NO; C(=N)(N)NO; [N@H]=C(N)NO | N-HYDROXYGUANIDINE |
| 23233 |  HGV |
1 | C12 H20 N5 O11 P3 | InChI=1S/C12H20N5O11P3/c1 -6(29(19,20)21)30(22,23)2 8-31(24,25)26-3-8-7(18)2- 9(27-8)17-5-16-10-11(13)1 4-4-15-12(10)17/h4-9,18H, 2-3H2,1H3,(H,22,23)(H,24, 25)(H2,13,14,15)(H2,19,20 ,21)/t6-,7-,8+,9+/m0/s1; XGUYUUUETUJOLT-RBXMUDONSA-N |
C[C@@H]([P](O)(O)=O)[P](O)(=O)O[P](O)(=O )OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3c(N)ncnc 23; C[CH]([P](O)(O)=O)[P](O)(=O)O[P](O)( =O)OC[CH]1O[CH](C[CH]1O)n2cnc3c(N)ncnc23 ; C[C@@H](P(=O)(O)O)P(=O)(O)OP(=O)(O)OC[ C@@H]1[C@H](C[C@@H](O1)n2cnc3c2ncnc3N)O; CC(P(=O)(O)O)P(=O)(O)OP(=O)(O)OCC1C(CC( O1)n2cnc3c2ncnc3N)O; P(=O)(O)(OP(O)(C(C) P(O)(O)=O)=O)OCC3OC(n1cnc2c1ncnc2N)CC3O |
2'-deoxy-5'-O-[(R)-hydroxy({(R)-hydroxy[(1S)-1-phosphonoethyl]phosphoryl}oxy)phosphoryl]adenosine |
| 23234 |  HGW ZINC000000967270 |
1 | C4 H3 I N2 | InChI=1S/C4H3IN2/c5-4-1-6 -3-7-2-4/h1-3H; DNWRLMRKDSGSPL-UHFFFAOYSA-N |
Ic1cncnc1; c1c(cncn1)I | 5-iodanylpyrimidine |
| 23235 |  HGX ZINC000058633519 |
0 | C38 H77 N O8 P | InChI=1S/C38H76NO8P/c1-6- 8-10-12-14-16-18-19-20-21 -23-25-27-29-31-38(41)47- 36(35-46-48(42,43)45-33-3 2-39(3,4)5)34-44-37(40)30 -28-26-24-22-17-15-13-11- 9-7-2/h36H,6-35H2,1-5H3/p +1/t36-/m1/s1; AZEAMUNCULVBPK-PSXMRANNSA-O |
CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC CCC)COP(=O)(O)OCC[N+](C)(C)C; CCCCCCCCCC CCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCCC)CO[ P](O)(=O)OCC[N+](C)(C)C; CCCCCCCCCCCCCCC CC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)CO[P@@] (=O)(O)OCC[N+](C)(C)C; CCCCCCCCCCCCCCCCC (=O)O[C@H](COC(=O)CCCCCCCCCCCC)CO[P](O)( =O)OCC[N+](C)(C)C; O=C(OCC(OC(=O)CCCCCCC CCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCC CCCCCCC |
1-HEPTADECANOYL-2-TRIDECANOYL-3-GLYCEROL-PHOSPHONYL CHOLINE |
| 23236 |  HGY |
4 | C2 H5 N O3 | InChI=1S/C2H5NO3/c3-1(4)2 (5)6/h1,4H,3H2,(H,5,6)/t1 -/m0/s1; ZHWLPDIRXJCEJY-SFOWXEAESA-N |
N[CH](O)C(O)=O; C(C(=O)O)(N)O; [C@H](C(= O)O)(N)O; O=C(O)C(O)N; N[C@@H](O)C(O)=O |
(2S)-amino(hydroxy)ethanoic acid; 2-hydroxyglycine |
| 23237 |  HGZ CHEMBL454226 ZINC000040859937 |
4 | C13 H15 N O4 | InChI=1S/C13H15NO4/c1-7-5 -10(15)14-11-8(7)6-9(16-2 )12(17-3)13(11)18-4/h5-6H ,1-4H3,(H,14,15); JAKHLWMOJRMVRW-UHFFFAOYSA-N |
COc1cc2C(=CC(=O)Nc2c(OC)c1OC)C; O=C2C=C( c1c(c(OC)c(OC)c(OC)c1)N2)C; CC1=CC(=O)Nc 2c1cc(c(c2OC)OC)OC |
6,7,8-trimethoxy-4-methylquinolin-2(1H)-one |
| 23238 |  HH0 ZINC000098208993 |
1 | C36 H60 N5 O10 P | InChI=1S/C36H60N5O10P/c1- 20(2)17-28(42)39-30(22(5) 6)35(46)41-31(23(7)8)34(4 5)40-29(18-21(3)4)52(48,4 9)51-27(19-26-15-13-12-14 -16-26)33(44)37-24(9)32(4 3)38-25(10)36(47)50-11/h1 2-16,20-25,27,29-31H,17-1 9H2,1-11H3,(H,37,44)(H,38 ,43)(H,39,42)(H,40,45)(H, 41,46)(H,48,49)/t24-,25-, 27-,29+,30-,31-/m0/s1; CEPZPGMVMASQKU-ORDNGIEBSA-N |
COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H] (Cc1ccccc1)O[P](O)(=O)[C@H](CC(C)C)NC(=O )[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C) C(C)C; O=C(OC)C(NC(=O)C(NC(=O)C(OP(=O)(O )C(NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C( C)C)CC(C)C)Cc1ccccc1)C)C; COC(=O)[CH](C) NC(=O)[CH](C)NC(=O)[CH](Cc1ccccc1)O[P](O )(=O)[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH](N C(=O)CC(C)C)C(C)C)C(C)C; CC(C)CC(NC(=O)C (C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C)P(=O)( O)OC(Cc1ccccc1)C(=O)NC(C)C(=O)NC(C)C(=O) OC; C[C@@H](C(=O)N[C@@H](C)C(=O)OC)NC(=O )[C@H](Cc1ccccc1)O[P@](=O)([C@H](CC(C)C) NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(= O)CC(C)C)O |
methyl N-[(2S)-2-({(S)-hydroxy[(1R)-3-methyl-1-{[N-(3-methylbutanoyl)-L-valyl-L-valyl]amino}butyl]phosphoryl}oxy)-3-phenylpropanoyl]-L-alanyl-L-alaninate; IVA-VAL-VAL-LEU(P)-(O)PHE-ALA-ALA-OME |
| 23239 |  HH1 DB04708 ZINC000100376841 |
2 | C37 H41 N3 O6 | InChI=1S/C37H41N3O6/c38-3 4(42)19-26-18-30(29-14-8- 7-13-28(26)29)31-22-39-37 (35(31)43,20-25-11-5-2-6- 12-25)21-33(41)32(17-24-9 -3-1-4-10-24)40-36(44)46- 27-15-16-45-23-27/h1-14,2 2,26-27,30,32-33,39,41H,1 5-21,23H2,(H2,38,42)(H,40 ,44)/t26-,27+,30-,32+,33+ ,37+/m1/s1; SYNSHNDQFWMLJW-YZGRCXSVSA-N |
NC(=O)C[CH]1C[CH](C2=CN[C](C[CH](O)[CH]( Cc3ccccc3)NC(=O)O[CH]4CCOC4)(Cc5ccccc5)C 2=O)c6ccccc16; c1ccc(cc1)CC(C(CC2(C(=O)C (=CN2)C3CC(c4c3cccc4)CC(=O)N)Cc5ccccc5)O )NC(=O)OC6CCOC6; O=C(OC1CCOC1)NC(Cc2cccc c2)C(O)CC3(C(=O)C(=CN3)C5c4ccccc4C(CC(=O )N)C5)Cc6ccccc6; NC(=O)C[C@H]1C[C@@H](C2 =CN[C@](C[C@H](O)[C@H](Cc3ccccc3)NC(=O)O [C@H]4CCOC4)(Cc5ccccc5)C2=O)c6ccccc16; c 1ccc(cc1)C[C@@H]([C@H](C[C@]2(C(=O)C(=CN 2)[C@@H]3C[C@@H](c4c3cccc4)CC(=O)N)Cc5cc ccc5)O)NC(=O)O[C@H]6CCOC6 |
(3S)-TETRAHYDROFURAN-3-YL (1R)-3-{(2R)-4-[(1S,3S)-3-(2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL]-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-HYDROXYPROPYLCARBAMATE; (S)-TETRAHYDROFURAN-3-YL (2S,3S)-4-((S)-4-((1R,3R)-3-(2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE |
| 23240 |  HH2 DB04047 ZINC000012504112 |
17 | C7 H9 N5 O8 P2 | InChI=1S/C7H9N5O8P2/c8-7- 11-5-4(6(13)12-7)10-3(1-9 -5)2-19-22(17,18)20-21(14 ,15)16/h1H,2H2,(H,17,18)( H2,14,15,16)(H3,8,9,11,12 ,13); AMDUVUKDRBIVAH-UHFFFAOYSA-N |
O=P(O)(O)OP(=O)(O)OCc1nc2C(=O)NC(=Nc2nc1 )N; NC1=Nc2ncc(CO[P](O)(=O)O[P](O)(O)=O) nc2C(=O)N1; NC1=Nc2ncc(CO[P@@](O)(=O)O[P ](O)(O)=O)nc2C(=O)N1; c1c(nc2c(n1)N=C(NC 2=O)N)COP(=O)(O)OP(=O)(O)O; c1c(nc2c(n1) N=C(NC2=O)N)CO[P@](=O)(O)OP(=O)(O)O |
6-HYDROXYMETHYLPTERIN-DIPHOSPHATE; [PTERIN-6-YL METHANYL]-PHOSPHONOPHOSPHATE |
| 23241 |  HH3 ZINC000000119975 |
1 | C9 H9 N O4 | InChI=1S/C9H9NO4/c11-7(10 -8(12)9(13)14)6-4-2-1-3-5 -6/h1-5,8,12H,(H,10,11)(H ,13,14)/t8-/m0/s1; GCWCVCCEIQXUQU-QMMMGPOBSA-N |
c1ccc(cc1)C(=O)N[C@H](C(=O)O)O; O=C(NC(O )C(=O)O)c1ccccc1; c1ccc(cc1)C(=O)NC(C(=O )O)O; O[CH](NC(=O)c1ccccc1)C(O)=O; O[C@H ](NC(=O)c1ccccc1)C(O)=O |
(2S)-hydroxy[(phenylcarbonyl)amino]ethanoic acid; alpha-hydroxyhippuric acid |
| 23242 |  HH4 CHEMBL4460800 ZINC000002579954 |
1 | C14 H18 O3 | InChI=1S/C14H18O3/c1-14(2 ,3)11-6-4-10(5-7-11)12(15 )8-9-13(16)17/h4-7H,8-9H2 ,1-3H3,(H,16,17); XJHBTHNAMOUNRQ-UHFFFAOYSA-N |
c1(ccc(C(CCC(O)=O)=O)cc1)C(C)(C)C; CC(C) (C)c1ccc(cc1)C(=O)CCC(=O)O; CC(C)(C)c1cc c(cc1)C(=O)CCC(O)=O |
4-(4-tert-butylphenyl)-4-oxobutanoic acid |
| 23243 |  HH5 CHEMBL4449374 ZINC000006886310 |
1 | C5 H4 I N5 | InChI=1S/C5H4IN5/c6-3-2-4 (9-1-8-2)11-5(7)10-3/h1H, (H3,7,8,9,10,11); CQYPNVKLVHHOSJ-UHFFFAOYSA-N |
Nc1nc(I)c2[nH]cnc2n1; c1[nH]c2c(n1)nc(nc 2I)N |
6-iodanyl-7~{H}-purin-2-amine |
| 23244 |  HH6 CHEMBL2042885 ZINC000084722807 |
1 | C13 H10 N2 O2 | InChI=1S/C13H10N2O2/c16-9 -3-1-8(2-4-9)13-11-6-5-10 (17)7-12(11)14-15-13/h1-7 ,16-17H,(H,14,15); MUAYFXCYAHFDBS-UHFFFAOYSA-N |
c1cc(ccc1c2c3ccc(cc3[nH]n2)O)O; Oc1ccc(c c1)c2n[nH]c3cc(O)ccc23; n2c(c1ccc(O)cc1n 2)c3ccc(O)cc3 |
3-(4-hydroxyphenyl)-1H-indazol-6-ol |
| 23245 |  HH7 |
1 | C12 H13 Cl2 N3 O | InChI=1S/C12H13Cl2N3O/c13 -9-2-3-11(10(14)8-9)18-7- 1-4-15-12-16-5-6-17-12/h2 -3,5-6,8H,1,4,7H2,(H2,15, 16,17); UQDWUIGCVIDYPD-UHFFFAOYSA-N |
N(CCCOc1c(cc(Cl)cc1)Cl)c2nccn2; c1cc(c(c c1Cl)Cl)OCCCNc2[nH]ccn2; Clc1ccc(OCCCNc2 [nH]ccn2)c(Cl)c1 |
N-[3-(2,4-dichlorophenoxy)propyl]-1H-imidazol-2-amine |
| 23246 |  HH8 ZINC000036533204 |
7 | C8 H5 Br N2 | InChI=1S/C8H5BrN2/c9-7-3- 5-11-8-6(7)2-1-4-10-8/h1- 5H; QYXNSNJTMIEAPG-UHFFFAOYSA-N |
Brc1ccnc2ncccc12; c1cc2c(ccnc2nc1)Br | 4-bromanyl-1,8-naphthyridine |
| 23247 |  HH9 CHEMBL4851268 |
4 | C14 H7 Cl O4 | InChI=1S/C14H7ClO4/c15-10 -6-7(14(17)18)5-9-12(16)8 -3-1-2-4-11(8)19-13(9)10/ h1-6H,(H,17,18); XMSOQTUJOFAGGK-UHFFFAOYSA-N |
c1ccc2c(c1)C(=O)c3cc(cc(c3O2)Cl)C(=O)O; OC(=O)c1cc(Cl)c2Oc3ccccc3C(=O)c2c1 |
4-chloranyl-9-oxidanylidene-xanthene-2-carboxylic acid |
| 23248 |  HHA CHEMBL1233316 DB02124 ZINC000005835424 |
6 | C7 H9 N O3 | InChI=1S/C7H9NO3/c8-6-4(7 (10)11)2-1-3-5(6)9/h1-3,5 -6,9H,8H2,(H,10,11)/t5-,6 -/m0/s1; XBTXTLKLSHACSS-WDSKDSINSA-N |
N[CH]1[CH](O)C=CC=C1C(O)=O; C1=C[C@@H]([ C@H](C(=C1)C(=O)O)N)O; N[C@@H]1[C@@H](O) C=CC=C1C(O)=O; O=C(O)C1=CC=CC(O)C1N; C1= CC(C(C(=C1)C(=O)O)N)O |
(2S,3S)-TRANS-2,3-DIHYDRO-3-HYDROXYANTHRANILIC ACID |
| 23249 |  HHB |
1 | C12 H11 N3 O2 | InChI=1S/C12H11N3O2/c16-1 2(17)7-9-2-1-3-10(6-9)15- 11-4-5-13-8-14-11/h1-6,8H ,7H2,(H,16,17)(H,13,14,15 ); BMWRKSIJFRXVQQ-UHFFFAOYSA-N |
c1cc(cc(c1)Nc2ccncn2)CC(=O)O; OC(=O)Cc1c ccc(Nc2ccncn2)c1 |
2-[3-(pyrimidin-4-ylamino)phenyl]ethanoic acid |
| 23250 |  HHC |
0 | C13 H15 N5 O4 S | InChI=1S/C13H15N5O4S/c14- 7(10(15)19)4-17-11(20)6-1 -2-16-8(3-6)12-18-9(5-23- 12)13(21)22/h1-3,7,9H,4-5 ,14H2,(H2,15,19)(H,17,20) (H,21,22)/t7-,9+/m1/s1; OCKXDMGUYKOZJM-APPZFPTMSA-N |
c1cnc(cc1C(=O)NCC(C(=O)N)N)C2=NC(CS2)C(= O)O; c1cnc(cc1C(=O)NC[C@H](C(=O)N)N)C2=N [C@@H](CS2)C(=O)O; N[C@H](CNC(=O)c1ccnc( c1)C2=N[C@@H](CS2)C(O)=O)C(N)=O; N[CH](C NC(=O)c1ccnc(c1)C2=N[CH](CS2)C(O)=O)C(N) =O |
~{N}-[(2~{R})-2,3-bis(azanyl)-3-oxidanylidene-propyl]-2-[(4~{R})-4-methanoyl-4,5-dihydro-1,3-thiazol-2-yl]pyridine-4-carboxamide |
| 23251 |  HHD ZINC000114505057 |
0 | C7 H12 O5 | InChI=1S/C7H12O5/c8-5(4-7 (11)12)2-1-3-6(9)10/h5,8H ,1-4H2,(H,9,10)(H,11,12)/ t5-/m0/s1; LUQDBMUJZYJYMT-YFKPBYRVSA-N |
O[CH](CCCC(O)=O)CC(O)=O; C(CC(CC(=O)O)O) CC(=O)O; O=C(O)CC(O)CCCC(=O)O; C(C[C@@H] (CC(=O)O)O)CC(=O)O; O[C@@H](CCCC(O)=O)CC (O)=O |
(3S)-3-HYDROXYHEPTANEDIOIC ACID |
| 23252 |  HHE |
2 | C30 H45 Cl N4 O4 | InChI=1S/C30H45ClN4O4/c1- 4-19(28(38)33-27-20-9-18- 10-21(27)14-30(39,12-18)1 3-20)11-25(36)23(32)15-34 -16-26(37)35(17-29(34,2)3 )24-8-6-5-7-22(24)31/h5-8 ,18-21,23,25,27,36,39H,4, 9-17,32H2,1-3H3,(H,33,38) /t18-,19-,20-,21+,23+,25+ ,27-,30-/m1/s1; MGQQKSSUXHKDSK-PTMRNKDMSA-N |
CC[C@H](C[C@@H]([C@H](CN1CC(=O)N(CC1(C)C )c2ccccc2Cl)N)O)C(=O)NC3[C@@H]4CC5C[C@H] 3CC(C4)(C5)O; CCC(CC(C(CN1CC(=O)N(CC1(C) C)c2ccccc2Cl)N)O)C(=O)NC3C4CC5CC3CC(C5)( C4)O; CC[CH](C[CH](O)[CH](N)CN1CC(=O)N(C C1(C)C)c2ccccc2Cl)C(=O)NC3[CH]4CC5C[CH]3 CC(O)(C5)C4; O=C(NC3C2CC1CC3CC(O)(C1)C2) C(CC)CC(O)C(N)CN4C(CN(C(=O)C4)c5ccccc5Cl )(C)C; CC[C@H](C[C@H](O)[C@@H](N)CN1CC(= O)N(CC1(C)C)c2ccccc2Cl)C(=O)NC3[C@@H]4CC 5C[C@H]3CC(O)(C5)C4 |
(2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-[(1R,2S,3S,5S,7S)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]hexanamide |
| 23253 |  HHF CHEMBL210276 ZINC000006116596 |
2 | C15 H10 O4 | InChI=1S/C15H10O4/c16-10- 6-7-11-12(8-10)19-15(14(1 8)13(11)17)9-4-2-1-3-5-9/ h1-8,16,18H; UWQJWDYDYIJWKY-UHFFFAOYSA-N |
O=C1c3c(OC(=C1O)c2ccccc2)cc(O)cc3; c1ccc (cc1)C2=C(C(=O)c3ccc(cc3O2)O)O; Oc1ccc2C (=O)C(=C(Oc2c1)c3ccccc3)O |
3,7-dihydroxy-2-phenyl-4H-chromen-4-one |
| 23254 |  HHG DB04199 ZINC000002392216 |
3 | C9 H19 O7 P | InChI=1S/C9H19O7P/c1-2-3- 4-5-9(11)15-6-8(10)7-16-1 7(12,13)14/h8,10H,2-7H2,1 H3,(H2,12,13,14)/t8-/m0/s 1; FIMVTNBZKNVWDN-QMMMGPOBSA-N |
CCCCCC(=O)OC[C@@H](COP(=O)(O)O)O; CCCCCC (=O)OC[C@H](O)CO[P](O)(O)=O; CCCCCC(=O)O C[CH](O)CO[P](O)(O)=O; CCCCCC(=O)OCC(COP (=O)(O)O)O; O=P(O)(O)OCC(O)COC(=O)CCCCC |
(2R)-2-HYDROXY-3-(PHOSPHONOOXY)PROPYL HEXANOATE; 1-MONOHEXANOYL-2-HYDROXY-SN-GLYCERO-3-PHOSPHATE |
| 23255 |  HHH DB07896 ZINC000000388426 |
5 | C8 H8 O4 | InChI=1S/C8H8O4/c9-6-3-1- 5(2-4-6)7(10)8(11)12/h1-4 ,7,9-10H,(H,11,12)/t7-/m0 /s1; YHXHKYRQLYQUIH-ZETCQYMHSA-N |
O[C@H](C(O)=O)c1ccc(O)cc1; O=C(O)C(O)c1c cc(O)cc1; c1cc(ccc1C(C(=O)O)O)O; c1cc(cc c1[C@@H](C(=O)O)O)O; O[CH](C(O)=O)c1ccc( O)cc1 |
(2S)-hydroxy(4-hydroxyphenyl)ethanoic acid |
| 23256 |  HHI |
1 | C6 H7 N3 O2 | InChI=1S/C6H7N3O2/c7-5(6( 10)11)1-4-2-8-3-9-4/h2-3, 7H,1H2,(H,8,9)(H,10,11)/b 7-5+; KOGKMQJSUUSGFN-FNORWQNLSA-N |
OC(=O)C(=N)Cc1[nH]cnc1; O=C(O)C(=[N@H])C c1cncn1; c1c([nH]cn1)CC(=N)C(=O)O; [H]/N =C(/Cc1cnc[nH]1)\C(=O)O |
(2Z)-3-(1H-imidazol-5-yl)-2-iminopropanoic acid |
| 23257 |  HHJ CHEMBL1934757 ZINC000082158125 |
2 | C21 H23 N7 O6 | InChI=1S/C21H23N7O6/c22-2 0-26-17-14(18(31)27-20)25 -9-28(17)19-16(30)15(29)1 3(34-19)8-33-21(32)23-6-5 -10-7-24-12-4-2-1-3-11(10 )12/h1-4,7,9,13,15-16,19, 24,29-30H,5-6,8H2,(H,23,3 2)(H3,22,26,27,31)/t13-,1 5-,16-,19-/m1/s1; WKHCFGWBMMFLHU-NVQRDWNXSA-N |
NC1=NC(=O)c2ncn([C@@H]3O[C@H](COC(=O)NCC c4c[nH]c5ccccc45)[C@@H](O)[C@H]3O)c2N1; c1ccc2c(c1)c(c[nH]2)CCNC(=O)OC[C@@H]3[C@ H]([C@H]([C@@H](O3)n4cnc5c4NC(=NC5=O)N)O )O; c1ccc2c(c1)c(c[nH]2)CCNC(=O)OCC3C(C( C(O3)n4cnc5c4NC(=NC5=O)N)O)O; O=C5N=C(N) Nc1c5ncn1C2OC(C(O)C2O)COC(=O)NCCc4c3cccc c3nc4; NC1=NC(=O)c2ncn([CH]3O[CH](COC(=O )NCCc4c[nH]c5ccccc45)[CH](O)[CH]3O)c2N1 |
5'-O-{[2-(1H-indol-3-yl)ethyl]carbamoyl}guanosine |
| 23258 |  HHK DB04486 ZINC000012504366 |
0 | C8 H18 N2 O2 | InChI=1S/C8H18N2O2/c9-6-4 -2-1-3-5-7(10)8(11)12/h7H ,1-6,9-10H2,(H,11,12)/t7- /m0/s1; KMPBBRFCAYFTMR-ZETCQYMHSA-N |
O=C(O)C(N)CCCCCCN; NCCCCCC[CH](N)C(O)=O; C(CCCN)CCC(C(=O)O)N; NCCCCCC[C@H](N)C(O )=O; C(CCCN)CC[C@@H](C(=O)O)N |
(2S)-2,8-DIAMINOOCTANOIC ACID |
| 23259 |  HHL CHEMBL4757810 |
1 | C23 H21 Cl2 F N4 O4 | InChI=1S/C23H21Cl2FN4O4/c 1-12-6-5-7-16(29-22(31)13 (2)26)21(12)30-23-27-9-14 (10-28-23)34-11-15-19(24) 17(32-3)8-18(33-4)20(15)2 5/h5-10H,2,11H2,1,3-4H3,( H,29,31)(H,27,28,30); GRLPJXHTSUIFNY-UHFFFAOYSA-N |
Cc1cccc(c1Nc2ncc(cn2)OCc3c(c(cc(c3Cl)OC) OC)Cl)NC(=O)C(=C)F; COc1cc(OC)c(Cl)c(COc 2cnc(Nc3c(C)cccc3NC(=O)C(F)=C)nc2)c1Cl |
N-[2-[[5-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]methoxy]pyrimidin-2-yl]amino]-3-methyl-phenyl]-2-fluoranyl-prop-2-enamide |
| 23260 |  HHM CHEMBL5176836 |
1 | C18 H15 Cl2 N3 O | InChI=1S/C18H15Cl2N3O/c19 -16-7-14(8-17(20)9-16)10- 22-18(24)15-3-1-2-13(6-15 )11-23-5-4-21-12-23/h1-9, 12H,10-11H2,(H,22,24); JZXCLJKOXUVFTA-UHFFFAOYSA-N |
c1cc(cc(c1)C(=O)NCc2cc(cc(c2)Cl)Cl)Cn3cc nc3; c3(cc(CNC(c1cc(ccc1)Cn2ccnc2)=O)cc( c3)Cl)Cl; Clc1cc(Cl)cc(CNC(=O)c2cccc(Cn3 ccnc3)c2)c1 |
N-[(3,5-dichlorophenyl)methyl]-3-[(1H-imidazol-1-yl)methyl]benzamide |
| 23261 |  HHN CHEMBL3423442 ZINC000000967317 |
2 | C4 H3 Br N2 | InChI=1S/C4H3BrN2/c5-4-1- 6-3-7-2-4/h1-3H; GYCPLYCTMDTEPU-UHFFFAOYSA-N |
Brc1cncnc1; c1c(cncn1)Br | 5-bromanylpyrimidine |
| 23262 |  HHO DB07897 ZINC000006620299 |
0 | C9 H21 N O2 | InChI=1S/C9H21NO2/c11-8-6 -4-2-1-3-5-7-10-9-12/h10- 12H,1-9H2; SJEVZMRZAJQYFZ-UHFFFAOYSA-N |
C(CCCCO)CCCNCO; OCCCCCCCCNCO | 1-(HYDROXYMETHYLENEAMINO)-8-HYDROXY-OCTANE |
| 23263 |  HHP |
0 | C7 H9 N5 O2 | InChI=1/C7H9N5O2/c8-7-11- 5-4(6(14)12-7)10-3(2-13)1 -9-5/h13H,1-2H2,(H4,8,9,1 1,12,14)/f/h9,12H,8H2; CQQNNQTXUGLUEV-AAQHSVFUCM |
NC1=NC2=C(N=C(CO)CN2)C(=O)N1; O=C1NC(=NC =2NCC(=NC1=2)CO)N; C1C(=NC2=C(N1)N=C(NC2 =O)N)CO |
6-HYDROXYMETHYL-7,8-DIHYDROPTERIN |
| 23264 |  HHQ |
8 | C5 H4 I N O | InChI=1S/C5H4INO/c6-4-1-2 -7-5(8)3-4/h1-2H,3H2; GRVSGGNZRNHMQI-UHFFFAOYSA-N |
C1C(=CC=NC1=O)I; IC1=CC=NC(=O)C1 | 4-iodanyl-3~{H}-pyridin-2-one |
| 23265 |  HHR CHEMBL101541 DB03197 ZINC000016051887 |
17 | C7 H7 N5 O2 | InChI=1S/C7H7N5O2/c8-7-11 -5-4(6(14)12-7)10-3(2-13) 1-9-5/h1,13H,2H2,(H3,8,9, 11,12,14); XGWIBNWDLMIPNF-UHFFFAOYSA-N |
c1c(nc2c(n1)N=C(NC2=O)N)CO; O=C1c2nc(cnc 2N=C(N1)N)CO; NC1=Nc2ncc(CO)nc2C(=O)N1 |
6-HYDROXYMETHYLPTERIN |
| 23266 |  HHS CHEMBL566727 ZINC000005127809 |
3 | C7 H5 N5 O3 | InChI=1S/C7H5N5O3/c8-7-11 -4-3(5(13)12-7)10-2(1-9-4 )6(14)15/h1H,(H,14,15)(H3 ,8,9,11,12,13); QABAUCFGPWONOG-UHFFFAOYSA-N |
c1c(nc2c(n1)N=C(NC2=O)N)C(=O)O; NC1=Nc2n cc(nc2C(=O)N1)C(O)=O; O=C(O)c1nc2C(=O)NC (=Nc2nc1)N |
6-CARBOXYPTERIN; 2-amino-4-oxo-3,4-dihydropteridine-6-carboxylic acid |
| 23267 |  HHT ZINC000079362741 |
10 | C9 H9 Br O3 | InChI=1S/C9H9BrO3/c1-13-8 -5-7(10)3-2-6(8)4-9(11)12 /h2-3,5H,4H2,1H3,(H,11,12 ); RNRCAQYXOAHKGD-UHFFFAOYSA-N |
COc1cc(Br)ccc1CC(O)=O; COc1cc(ccc1CC(=O) O)Br |
2-(4-bromanyl-2-methoxy-phenyl)ethanoic acid |
| 23268 |  HHU |
0 | C10 H14 N3 O9 P | InChI=1S/C10H14N3O9P/c14- 4-11-7-8(16)5(3-21-23(18, 19)20)22-9(7)13-2-1-6(15) 12-10(13)17/h1-2,4-5,7-9, 16H,3H2,(H,11,14)(H,12,15 ,17)(H2,18,19,20)/t5-,7-, 8-,9-/m1/s1; BVKBFAYJTMOFKA-ZOQUXTDFSA-N |
O[C@@H]1[C@@H](CO[P](O)(O)=O)O[C@H]([C@@ H]1NC=O)N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1= O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O )O)O)NC=O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)C OP(=O)(O)O)O)NC=O; O[CH]1[CH](CO[P](O)(O )=O)O[CH]([CH]1NC=O)N2C=CC(=O)NC2=O |
[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-formamido-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
| 23269 |  HHV ZINC000004344030 |
6 | C10 H11 N5 O | InChI=1S/C10H11N5O/c11-9( 16)8-6-14-15-10(8)13-5-7- 2-1-3-12-4-7/h1-4,6H,5H2, (H2,11,16)(H2,13,14,15); LBLVYSJDBWSBHZ-UHFFFAOYSA-N |
c1cc(cnc1)CNc2c(cn[nH]2)C(=O)N; NC(=O)c1 cn[nH]c1NCc2cccnc2; O=C(c2c(NCc1cccnc1)n nc2)N |
5-[(pyridin-3-ylmethyl)amino]-1H-pyrazole-4-carboxamide |
| 23270 |  HHW |
2 | C16 H12 Cl N O3 | InChI=1S/C16H12ClNO3/c17- 13-5-7-14(8-6-13)18-16(21 )12-3-1-2-11(10-12)4-9-15 (19)20/h1-10H,(H,18,21)(H ,19,20)/b9-4+; LCXLBLQWTJEACF-RUDMXATFSA-N |
c1cc(cc(c1)C(=O)Nc2ccc(cc2)Cl)/C=C/C(=O) O; OC(=O)C=Cc1cccc(c1)C(=O)Nc2ccc(Cl)cc2 ; OC(=O)\C=C\c1cccc(c1)C(=O)Nc2ccc(Cl)cc 2; c1cc(cc(c1)C(=O)Nc2ccc(cc2)Cl)C=CC(=O )O |
(~{E})-3-[3-[(4-chlorophenyl)carbamoyl]phenyl]prop-2-enoic acid |
| 23271 |  HHX |
0 | C11 H16 N3 O9 P | InChI=1S/C11H16N3O9P/c1-1 3(5-15)8-9(17)6(4-22-24(1 9,20)21)23-10(8)14-3-2-7( 16)12-11(14)18/h2-3,5-6,8 -10,17H,4H2,1H3,(H,12,16, 18)(H2,19,20,21)/t6-,8-,9 -,10-/m1/s1; CCDZTXGHNXOAPJ-PEBGCTIMSA-N |
CN(C=O)[C@@H]1[C@H](O)[C@@H](CO[P](O)(O) =O)O[C@H]1N2C=CC(=O)NC2=O; CN(C=O)[CH]1[ CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=O )NC2=O; CN(C=O)[C@@H]1[C@@H]([C@H](O[C@H ]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O; CN(C=O) C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O |
[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-[methanoyl(methyl)amino]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
| 23272 |  HHY CHEMBL4442518 ZINC000004218189 |
1 | C11 H10 N2 O3 | InChI=1S/C11H10N2O3/c14-1 0(15)7-6-9-12-13-11(16-9) 8-4-2-1-3-5-8/h1-5H,6-7H2 ,(H,14,15); CUYMDSTYUZAYFH-UHFFFAOYSA-N |
c1ccc(cc1)c2nnc(o2)CCC(=O)O; OC(=O)CCc1o c(nn1)c2ccccc2; OC(=O)CCc1nnc(o1)c2ccccc 2 |
3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoic acid |
| 23273 |  HHZ |
2 | C18 H26 N5 O15 P3 | InChI=1S/C18H26N5O15P3/c1 9-17-16-11(2-1-3-20-14(26 )9-34-5-4-24)7-23(18(16)2 2-10-21-17)15-6-12(25)13( 36-15)8-35-40(30,31)38-41 (32,33)37-39(27,28)29/h7, 10,12-13,15,24-25H,3-6,8- 9H2,(H,20,26)(H,30,31)(H, 32,33)(H2,19,21,22)(H2,27 ,28,29)/t12-,13+,15+/m0/s 1; FDFHIISDJKYZQH-GZBFAFLISA-N |
c1c(c2c(ncnc2n1[C@H]3C[C@@H]([C@H](O3)CO P(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N)C#CCNC(= O)COCCO; Nc1ncnc2n(cc(C#CCNC(=O)COCCO)c1 2)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P] (O)(=O)O[P](O)(O)=O)O3; c1c(c2c(ncnc2n1C 3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O )N)C#CCNC(=O)COCCO; Nc1ncnc2n(cc(C#CCNC( =O)COCCO)c12)[CH]3C[CH](O)[CH](CO[P](O)( =O)O[P](O)(=O)O[P](O)(O)=O)O3 |
[[(2~{R},3~{S},5~{R})-5-[4-azanyl-5-[3-[2-(2-hydroxyethyloxy)ethanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
| 23274 |  HI0 CHEMBL1689139 ZINC000095547354 |
2 | C43 H45 Cl N8 O4 S2 | InChI=1S/C43H45ClN8O4S2/c 1-49(2)21-20-34(29-57-36- 9-4-3-5-10-36)47-40-19-17 -37(27-42(40)52(53)54)58( 55,56)48-43-39-18-16-35(2 6-41(39)45-30-46-43)51-24 -22-50(23-25-51)28-32-8-6 -7-11-38(32)31-12-14-33(4 4)15-13-31/h3-19,26-27,30 ,34,47H,20-25,28-29H2,1-2 H3,(H,45,46,48)/t34-/m1/s 1; LLJSSTLCMHGPSB-UUWRZZSWSA-N |
[O-][N+](=O)c2cc(ccc2NC(CCN(C)C)CSc1cccc c1)S(=O)(=O)Nc7ncnc6cc(N5CCN(Cc4c(c3ccc( Cl)cc3)cccc4)CC5)ccc67; CN(C)CC[C@H](CSc 1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O) Nc3c4ccc(cc4ncn3)N5CCN(CC5)Cc6ccccc6c7cc c(cc7)Cl; CN(C)CCC(CSc1ccccc1)Nc2ccc(cc2 [N+](=O)[O-])S(=O)(=O)Nc3c4ccc(cc4ncn3)N 5CCN(CC5)Cc6ccccc6c7ccc(cc7)Cl; CN(C)CC[ C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[ S](=O)(=O)Nc3ncnc4cc(ccc34)N5CCN(CC5)Cc6 ccccc6c7ccc(Cl)cc7; CN(C)CC[CH](CSc1cccc c1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)Nc3 ncnc4cc(ccc34)N5CCN(CC5)Cc6ccccc6c7ccc(C l)cc7 |
(R)-N-(7-(4-((4'-chlorobiphenyl-2-yl)methyl)piperazin-1-yl)quinazolin-4-yl)-4-(4-(dimethylamino)-1-(phenylthio)butan-2-ylamino)-3-nitrobenzenesulfonamide |
| 23275 |  HI1 CHEMBL259895 ZINC000024942918 |
2 | C36 H45 Br N4 O6 | InChI=1S/C36H45BrN4O6/c1- 35(2,3)31(39-34(45)47-4)3 2(43)40-41(23-25-15-17-27 (37)18-16-25)20-10-19-36( 46,22-24-11-6-5-7-12-24)3 3(44)38-30-28-14-9-8-13-2 6(28)21-29(30)42/h5-9,11- 18,29-31,42,46H,10,19-23H 2,1-4H3,(H,38,44)(H,39,45 )(H,40,43)/t29-,30+,31-,3 6-/m1/s1; BUXZHPPMFKNUOP-LCNNHFSHSA-N |
Brc1ccc(cc1)CN(NC(=O)C(NC(=O)OC)C(C)(C)C )CCCC(O)(C(=O)NC3c2ccccc2CC3O)Cc4ccccc4; CC(C)(C)C(C(=O)NN(CCCC(Cc1ccccc1)(C(=O) NC2c3ccccc3CC2O)O)Cc4ccc(cc4)Br)NC(=O)OC ; COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1c cccc1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)Cc 4ccc(Br)cc4)C(C)(C)C; COC(=O)N[CH](C(=O) NN(CCC[C](O)(Cc1ccccc1)C(=O)N[CH]2[CH](O )Cc3ccccc23)Cc4ccc(Br)cc4)C(C)(C)C; CC(C )(C)[C@@H](C(=O)N[N@](CCC[C@@](Cc1ccccc1 )(C(=O)N[C@H]2c3ccccc3C[C@H]2O)O)Cc4ccc( cc4)Br)NC(=O)OC |
METHYL [(1S)-1-({2-[(4R)-4-BENZYL-4-HYDROXY-5-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-5-OXOPENTYL]-2-(4-BROMOBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE |
| 23276 |  HI3 CHEMBL2011266 ZINC000084603192 |
2 | C25 H20 F3 N3 O4 S | InChI=1S/C25H20F3N3O4S/c1 -13-9-18-21(11-20(13)28)3 1(12-14-10-15(26)4-7-19(1 4)27)23(22(18)17-3-2-8-29 -24(17)32)25(33)30-36(34, 35)16-5-6-16/h2-4,7-11,16 H,5-6,12H2,1H3,(H,29,32)( H,30,33); GXKRHWPFLHJAKI-UHFFFAOYSA-N |
Cc1cc2c(cc1F)n(Cc3cc(F)ccc3F)c(C(=O)N[S] (=O)(=O)C4CC4)c2C5=CC=CNC5=O; O=S(=O)(NC (=O)c2c(c1cc(c(F)cc1n2Cc3cc(F)ccc3F)C)C4 =CC=CNC4=O)C5CC5; Cc1cc2c(cc1F)n(c(c2C3= CC=CNC3=O)C(=O)NS(=O)(=O)C4CC4)Cc5cc(ccc 5F)F |
N-(cyclopropylsulfonyl)-1-(2,5-difluorobenzyl)-6-fluoro-5-methyl-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxamide |
| 23277 |  HI4 CHEMBL2043298 ZINC000084669368 |
2 | C23 H18 F N3 O5 | InChI=1S/C23H18FN3O5/c1-2 -13-5-8-19-17(10-13)20(16 -4-3-9-25-22(16)28)21(23( 29)30)26(19)12-14-11-15(2 7(31)32)6-7-18(14)24/h3-1 1H,2,12H2,1H3,(H,25,28)(H ,29,30); SRVDXIHMBLZCQO-UHFFFAOYSA-N |
CCc1ccc2c(c1)c(c(n2Cc3cc(ccc3F)[N+](=O)[ O-])C(=O)O)C4=CC=CNC4=O; [O-][N+](=O)c1c c(c(F)cc1)Cn3c2ccc(cc2c(c3C(=O)O)C4=CC=C NC4=O)CC; CCc1ccc2n(Cc3cc(ccc3F)[N+]([O- ])=O)c(C(O)=O)c(C4=CC=CNC4=O)c2c1 |
5-ethyl-1-(2-fluoro-5-nitrobenzyl)-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid |
| 23278 |  HI5 DB07898 ZINC000033821357 |
1 | C11 H23 O9 P | InChI=1S/C11H23O9P/c1-3-5 -10(12)18-7-9(20-11(13)6- 4-2)8-19-21(14,15,16)17/h 9,14-17H,3-8H2,1-2H3/t9-/ m1/s1; YBSWGBVCGAZBHG-SECBINFHSA-N |
CCCC(=O)OC[C@H](CO[P](O)(O)(O)O)OC(=O)CC C; CCCC(=O)OCC(COP(O)(O)(O)O)OC(=O)CCC; CCCC(=O)OC[C@H](COP(O)(O)(O)O)OC(=O)CCC; CCCC(=O)OC[CH](CO[P](O)(O)(O)O)OC(=O)CC C; O=C(OCC(OC(=O)CCC)COP(O)(O)(O)O)CCC |
2-(BUTYRYLOXY)-1-{[(TETRAHYDROXYPHOSPHORANYL)OXY]METHYL}ETHYL BUTYRATE |
| 23279 |  HI6 CHEMBL385181 ZINC000000005077 |
34 | C14 H16 N4 O3 | InChI=1S/C14H14N4O3/c15-1 4(19)12-4-7-17(8-5-12)10- 21-11-18-6-2-1-3-13(18)9- 16-20/h1-9H,10-11H2,(H-,1 5,19)/p+2; FJZDLOMCEPUCII-UHFFFAOYSA-P |
c1cc[n+](c(c1)\C=N\O)COC[n+]2ccc(cc2)C(= O)N; NC(=O)c1cc[n+](COC[n+]2ccccc2C=NO)c c1; NC(=O)c1cc[n+](COC[n+]2ccccc2\C=N\O) cc1; c1cc[n+](c(c1)C=NO)COC[n+]2ccc(cc2) C(=O)N; O=C(N)c1cc[n+](cc1)COC[n+]2ccccc 2\C=N\O |
4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM; 1-(2-HYDROXY-IMINOMETHYLPYRIDINIUM)-1-(4-CARBOXYAMINO)-PYRIDINIUM DIMETHYLETHER |
| 23280 |  HI8 |
4 | C23 H26 N4 O2 | InChI=1S/C23H26N4O2/c1-14 (22(2,3)4)27-18-13-15(11- 12-17(18)24-21(27)29)19-2 5-20(28)23(5,26-19)16-9-7 -6-8-10-16/h6-14H,1-5H3,( H,24,29)(H,25,26,28)/t14- ,23+/m1/s1; AYFDMSNHRFJPTL-FATZIPQQSA-N |
CC(C(C)(C)C)N1c2cc(ccc2NC1=O)C3=NC(=O)C( N3)(C)c4ccccc4; O=C1N=C(NC1(C)c1ccccc1)c 1ccc2NC(=O)N(c2c1)C(C)C(C)(C)C; C[C@@H]( N1C(=O)Nc2ccc(cc12)C3=NC(=O)[C@@](C)(N3) c4ccccc4)C(C)(C)C; C[C@H](C(C)(C)C)N1c2c c(ccc2NC1=O)C3=NC(=O)[C@](N3)(C)c4ccccc4 ; C[CH](N1C(=O)Nc2ccc(cc12)C3=NC(=O)[C]( C)(N3)c4ccccc4)C(C)(C)C |
(6M)-1-[(2R)-3,3-dimethylbutan-2-yl]-6-[(5S)-5-methyl-4-oxo-5-phenyl-4,5-dihydro-1H-imidazol-2-yl]-1,3-dihydro-2H-benzimidazol-2-one |
| 23281 |  HI9 |
1 | C17 H23 N5 O3 | InChI=1S/C17H23N5O3/c1-2- 13-14(15(18)22-17(19)21-1 3)24-10-5-11-25-16-12(7-4 -9-23)6-3-8-20-16/h3-4,6- 8,23H,2,5,9-11H2,1H3,(H4, 18,19,21,22); HAFZUGBMKBVAHI-UHFFFAOYSA-N |
CCc1nc(N)nc(N)c1OCCCOc2ncccc2/C=C/CO; CC c1nc(N)nc(N)c1OCCCOc2ncccc2C=CCO; CCc1nc (N)nc(N)c1OCCCOc1ncccc1\C=C\CO; CCc1c(c( nc(n1)N)N)OCCCOc2c(cccn2)/C=C/CO; CCc1c( c(nc(n1)N)N)OCCCOc2c(cccn2)C=CCO |
(2E)-3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}pyridin-3-yl)prop-2-en-1-ol |
| 23282 |  HIA ZINC000005955080 |
0 | C6 H10 N4 O | InChI=1S/C6H10N4O/c7-5(6( 8)11)1-4-2-9-3-10-4/h2-3, 5H,1,7H2,(H2,8,11)(H,9,10 )/t5-/m0/s1; UMMQVDUMUMBTAV-YFKPBYRVSA-N |
c1c([nH]cn1)CC(C(=O)N)N; N[C@@H](Cc1[nH] cnc1)C(N)=O; O=C(N)C(N)Cc1cncn1; c1c([nH ]cn1)C[C@@H](C(=O)N)N; N[CH](Cc1[nH]cnc1 )C(N)=O |
L-HISTIDINE AMIDE; L-HISTIDINAMIDE |
| 23283 |  HIB ZINC000008299656 |
0 | C10 H11 I O5 | InChI=1S/C10H11IO5/c1-4-5 (10(13)14)8(15-2)9(16-3)7 (12)6(4)11/h12H,1-3H3,(H, 13,14); JFNYBTUZUIKXSC-UHFFFAOYSA-N |
Cc1c(c(c(c(c1I)O)OC)OC)C(=O)O; O=C(O)c1c (OC)c(OC)c(O)c(I)c1C; COc1c(O)c(I)c(C)c( C(O)=O)c1OC |
4-HYDROXY-5-IODO-2,3-DIMETHOXY-6-METHYLBENZOIC ACID |
| 23284 |  HIC CHEMBL1233327 DB04151 ZINC000002563973 |
3 | C7 H11 N3 O2 | InChI=1S/C7H11N3O2/c1-10- 3-5(9-4-10)2-6(8)7(11)12/ h3-4,6H,2,8H2,1H3,(H,11,1 2)/t6-/m0/s1; BRMWTNUJHUMWMS-LURJTMIESA-N |
Cn1cc(nc1)CC(C(=O)O)N; Cn1cnc(C[CH](N)C( O)=O)c1; Cn1cc(nc1)C[C@@H](C(=O)O)N; Cn1 cnc(C[C@H](N)C(O)=O)c1; O=C(O)C(N)Cc1ncn (c1)C |
4-METHYL-HISTIDINE |
| 23285 |  HID CHEMBL395915 ZINC000000185722 |
3 | C10 H9 N O3 | InChI=1S/C10H9NO3/c12-7-1 -2-9-8(4-7)6(5-11-9)3-10( 13)14/h1-2,4-5,11-12H,3H2 ,(H,13,14); DUUGKQCEGZLZNO-UHFFFAOYSA-N |
c1cc2c(cc1O)c(c[nH]2)CC(=O)O; OC(=O)Cc1c [nH]c2ccc(O)cc12 |
(5-hydroxy-1H-indol-3-yl)acetic acid; 5-hydroxy-indole acetate |
| 23286 |  HIE CHEMBL561224 ZINC000100015966 |
3 | C23 H27 F3 N4 O3 | InChI=1S/C23H27F3N4O3/c1- 22(2)10-17-19(18(32)11-22 )20(23(24,25)26)29-30(17) 13-5-8-15(21(27)33)16(9-1 3)28-12-3-6-14(31)7-4-12/ h5,8-9,12,14,28,31H,3-4,6 -7,10-11H2,1-2H3,(H2,27,3 3)/t12-,14+; ZFVRYNYOPQZKDG-XBXGTLAGSA-N |
CC1(C)CC(=O)c2c(C1)n(nc2C(F)(F)F)c3ccc(C (N)=O)c(N[C@H]4CC[C@@H](O)CC4)c3; FC(F)( F)c2nn(c1c2C(=O)CC(C1)(C)C)c4ccc(C(=O)N) c(NC3CCC(O)CC3)c4; CC1(C)CC(=O)c2c(C1)n( nc2C(F)(F)F)c3ccc(C(N)=O)c(N[CH]4CC[CH]( O)CC4)c3; CC1(Cc2c(c(nn2c3ccc(c(c3)NC4CC C(CC4)O)C(=O)N)C(F)(F)F)C(=O)C1)C |
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]-2-[(cis-4-hydroxycyclohexyl)amino]benzamide |
| 23287 |  HIF |
1 | C34 H36 Fe N4 O5 | InChI=1S/C34H38N4O5.Fe/c1 -7-20-17(3)23-13-24-18(4) 21(9-11-31(39)40)26(35-24 )15-27-22(10-12-32(41)42) 19(5)25(36-27)14-29-33(43 )34(6,8-2)30(38-29)16-28( 20)37-23;/h13-16H,7-12H2, 1-6H3,(H4,35,36,37,38,39, 40,41,42,43);/q;+2/p-2/t3 4-;/m0./s1; SHNLHGIXEIAKPY-GXUZKUJRSA-L |
CCc1c(c2n3c1C=C4C(C(=O)C5=[N]4[Fe]36[N]7 =C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C 2)C)CCC(=O)O)(C)CC)C; CCc1c(C)c2C=C3N=C( C=C4[N@@]5[Fe]n2c1C=C6N=C(C=C5C(=C4CCC(O )=O)C)C(=O)[C@@]6(C)CC)C(=C3C)CCC(O)=O; CCc1c(c2n3c1C=C4[C@](C(=O)C5=[N]4[Fe]36[ N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C 7=C2)C)CCC(=O)O)(C)CC)C; CCc1c(C)c2C=C3N =C(C=C4[N]5[Fe]n2c1C=C6N=C(C=C5C(=C4CCC( O)=O)C)C(=O)[C]6(C)CC)C(=C3C)CCC(O)=O |
FE(III)-(4-MESOPORPHYRINONE); FE-MESOPONE; (8,12-DIETHYL-3,8,13,17-TETRAMETHYL-7-OXO-PORPHYRINATO-2,18-DIPROPIONIC ACID)IRON(III) |
| 23288 |  HIG CHEMBL1801712 ZINC000000837921 |
2 | C26 H25 N7 | InChI=1S/C26H25N7/c1-4-23 -28-24-15(2)13-16(3)27-26 (24)33(23)22-12-10-18-14- 17(9-11-20(18)22)19-7-5-6 -8-21(19)25-29-31-32-30-2 5/h5-9,11,13-14,22H,4,10, 12H2,1-3H3,(H,29,30,31,32 )/t22-/m0/s1; PACFDFGGIPMOKL-QFIPXVFZSA-N |
CCc1nc2c(cc(nc2n1[C@H]3CCc4c3ccc(c4)c5cc ccc5c6[nH]nnn6)C)C; CCc1nc2c(cc(nc2n1C3C Cc4c3ccc(c4)c5ccccc5c6[nH]nnn6)C)C; CCc1 nc2c(C)cc(C)nc2n1[CH]3CCc4cc(ccc34)c5ccc cc5c6[nH]nnn6; CCc1nc2c(C)cc(C)nc2n1[C@H ]3CCc4cc(ccc34)c5ccccc5c6[nH]nnn6; n1nnn c1c2c(cccc2)c3ccc6c(c3)CCC6n4c5nc(cc(c5n c4CC)C)C |
2-ethyl-5,7-dimethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3H-imidazo[4,5-b]pyridine |
| 23289 |  HIH |
5 | C23 H27 N3 O2 | InChI=1S/C23H27N3O2/c1-2- 28-23(27)22-16-20-15-19(1 8-7-12-25-13-8-18)3-4-21( 20)26(22)14-9-17-5-10-24- 11-6-17/h3-4,7-8,12-13,15 -17,24H,2,5-6,9-11,14H2,1 H3; WFSAKSOITHNEMN-UHFFFAOYSA-N |
CCOC(=O)c1cc2cc(ccc2n1CCC3CCNCC3)c4ccncc 4 |
ethyl 1-(2-piperidin-4-ylethyl)-5-pyridin-4-yl-indole-2-carboxylate |
| 23290 |  HII |
0 | C7 H10 N2 O S | InChI=1S/C7H10N2OS/c1-5(3 -10)2-6-4-11-7(8)9-6/h3-5 H,2H2,1H3,(H2,8,9)/t5-/m0 /s1; KFMAJVLZSDMFBV-YFKPBYRVSA-N |
C[C@@H](Cc1csc(n1)N)C=O; C[CH](Cc1csc(N) n1)C=O; O=CC(C)Cc1nc(sc1)N; C[C@@H](Cc1c sc(N)n1)C=O; CC(Cc1csc(n1)N)C=O |
2-METHYL-3-(2-AMINOTHIAZOLO)PROPANAL |
| 23291 |  HIJ |
1 | C22 H24 N4 O4 | InChI=1S/C22H24N4O4/c23-2 1-20(19(25-22(24)26-21)16 -8-2-1-3-9-16)30-14-6-13- 29-17-10-5-4-7-15(17)11-1 2-18(27)28/h1-5,7-10H,6,1 1-14H2,(H,27,28)(H4,23,24 ,25,26); MQBJSOKWHAUCTM-UHFFFAOYSA-N |
c1ccc(cc1)c2c(c(nc(n2)N)N)OCCCOc3ccccc3C CC(=O)O; Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O )c(n1)c3ccccc3; Nc1nc(c2ccccc2)c(OCCCOc2 ccccc2CCC(=O)O)c(N)n1 |
3-(2-{3-[(2,4-diamino-6-phenylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid |
| 23292 |  HIK |
1 | C17 H25 N5 O3 | InChI=1S/C17H25N5O3/c1-2- 13-14(15(18)22-17(19)21-1 3)24-10-5-11-25-16-12(7-4 -9-23)6-3-8-20-16/h3,6,8, 23H,2,4-5,7,9-11H2,1H3,(H 4,18,19,21,22); PWWUVSFRVAAKJX-UHFFFAOYSA-N |
CCc1nc(N)nc(N)c1OCCCOc2ncccc2CCCO; CCc1n c(N)nc(N)c1OCCCOc1ncccc1CCCO; CCc1c(c(nc (n1)N)N)OCCCOc2c(cccn2)CCCO |
3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}pyridin-3-yl)propan-1-ol |
| 23293 |  HIL |
1 | C21 H24 N4 O4 S | InChI=1S/C21H24N4O4S/c22- 30(28,29)17-7-5-15(6-8-17 )9-11-23-21(27)24-13-19-1 8-4-2-1-3-16(18)10-12-25( 19)20(26)14-24/h1-8,19H,9 -14H2,(H,23,27)(H2,22,28, 29)/t19-/m0/s1; QSHAUPNEMLVHPI-IBGZPJMESA-N |
N[S](=O)(=O)c1ccc(CCNC(=O)N2C[CH]3N(CCc4 ccccc34)C(=O)C2)cc1; c1ccc2c(c1)CCN3C2CN (CC3=O)C(=O)NCCc4ccc(cc4)S(=O)(=O)N; c1c cc2c(c1)CCN3[C@H]2CN(CC3=O)C(=O)NCCc4ccc (cc4)S(=O)(=O)N; N[S](=O)(=O)c1ccc(CCNC( =O)N2C[C@@H]3N(CCc4ccccc34)C(=O)C2)cc1 |
4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carboxamide; (11b-R)-4-oxidanylidene-N-[2-(4-sulfamoylphenyl)ethyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide |
| 23294 |  HIN DB07899 ZINC000008239025 |
1 | C16 H21 Cl N2 O3 | InChI=1S/C16H21ClN2O3/c1- 11(18-12(2)20)16(22)19-14 (15(21)8-9-17)10-13-6-4-3 -5-7-13/h3-7,11,14H,8-10H 2,1-2H3,(H,18,20)(H,19,22 )/t11-,14-/m0/s1; WABWAIGLGFELMI-FZMZJTMJSA-N |
ClCCC(=O)C(NC(=O)C(NC(=O)C)C)Cc1ccccc1; C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)CCCl )NC(=O)C; C[C@H](NC(C)=O)C(=O)N[C@@H](Cc 1ccccc1)C(=O)CCCl; CC(C(=O)NC(Cc1ccccc1) C(=O)CCCl)NC(=O)C; C[CH](NC(C)=O)C(=O)N[ CH](Cc1ccccc1)C(=O)CCCl |
(2S) N-ACETYL-L-ALANYL-ALPHAL-PHENYLALANYL-CHLOROETHYLKETONE |
| 23295 |  HIO CHEMBL1233331 DB03387 ZINC000005298708 |
16 | C5 H9 N O4 | InChI=1S/C5H9NO4/c1-3(2)6 (10)4(7)5(8)9/h3,10H,1-2H 3,(H,8,9); QVIOSGUKMDGWNN-UHFFFAOYSA-N |
CC(C)N(C(=O)C(=O)O)O; O=C(O)C(=O)N(O)C(C )C; CC(C)N(O)C(=O)C(O)=O |
N-HYDROXY-N-ISOPROPYLOXAMIC ACID |
| 23296 |  HIP DB01899 |
0 | C6 H11 N3 O5 P | InChI=1S/C6H10N3O5P/c7-5( 6(10)11)1-4-2-8-3-9(4)15( 12,13)14/h2-3,5H,1,7H2,(H ,10,11)(H2,12,13,14)/p+1/ t5-/m0/s1; VOHVXLVXSYAFOA-YFKPBYRVSA-O |
c1c(n(c[nH+]1)P(=O)(O)O)C[C@@H](C(=O)O)N ; N[CH](Cc1c[nH+]cn1[P](O)(O)=O)C(O)=O; N[C@@H](Cc1c[nH+]cn1[P](O)(O)=O)C(O)=O; O=P(O)(O)n1c(c[nH+]c1)CC(C(=O)O)N; c1c(n (c[nH+]1)P(=O)(O)O)CC(C(=O)O)N |
ND1-PHOSPHONOHISTIDINE |
| 23297 |  HIQ ZINC000058632754 |
0 | C9 H15 N3 O5 | InChI=1S/C9H15N3O5/c10-7( 8(15)16)1-6-2-12(5-11-6)9 (17,3-13)4-14/h2,5,7,13-1 4,17H,1,3-4,10H2,(H,15,16 )/t7-/m0/s1; ZPTMCRRAIQUWQU-ZETCQYMHSA-N |
c1c(ncn1C(CO)(CO)O)CC(C(=O)O)N; O=C(O)C( N)Cc1ncn(c1)C(O)(CO)CO; c1c(ncn1C(CO)(CO )O)C[C@@H](C(=O)O)N; N[CH](Cc1cn(cn1)C(O )(CO)CO)C(O)=O; N[C@@H](Cc1cn(cn1)C(O)(C O)CO)C(O)=O |
1-[1,2-DIHYDROXY-1-(HYDROXYMETHYL)ETHYL]-L-HISTIDINE |
| 23298 |  HIR |
6 | C35 H33 Ir N4 O5 | InChI=1S/C34H34N4O4.CHO.I r/c1-7-21-17(3)25-13-26-1 9(5)23(9-11-33(39)40)31(3 7-26)16-32-24(10-12-34(41 )42)20(6)28(38-32)15-30-2 2(8-2)18(4)27(36-30)14-29 (21)35-25;1-2;/h7-8,13-16 H,1-2,9-12H2,3-6H3,(H4,35 ,36,37,38,39,40,41,42);1H ;/q;;+2/p-2/b25-13-,26-13 -,27-14-,28-15-,29-14-,30 -15-,31-16-,32-16-;;; SMNGZJSFEBZLGV-HXFTUNQESA-L |
O=C(O)CCC=1C2=Cc3c(CCC(=O)O)c(C)c4C=C5C( C)=C(C=C)C=6C=C7C(C)=C(C=C)C8=CC(C=1C)=N 2[Ir](C=O)(n43)(N5=6)N78; CC1=C(CCC(O)=O )C2=Cc3n4[Ir](C=O)[N]5C(=CC6=NC(=Cc4c(C) c3CCC(O)=O)C(=C6C=C)C)C(=C(C=C)C5=CC1=N2 )C; CC1=C(CCC(O)=O)C2=Cc3n4[Ir](C=O)[N@] 5C(=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C=C)C )C(=C(C=C)C5=CC1=N2)C; Cc1c2n3c(c1CCC(=O )O)C=C4C(=C(C5=[N]4[Ir]36([N]7=C(C=C8N6C (=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C=O)C)C CC(=O)O |
methyliridium(III) mesoporphyrin |
| 23299 |  HIS |
284 | C6 H10 N3 O2 | InChI=1S/C6H9N3O2/c7-5(6( 10)11)1-4-2-8-3-9-4/h2-3, 5H,1,7H2,(H,8,9)(H,10,11) /p+1/t5-/m0/s1; HNDVDQJCIGZPNO-YFKPBYRVSA-O |
c1c([nH+]c[nH]1)CC(C(=O)O)N; N[CH](Cc1c[ nH]c[nH+]1)C(O)=O; N[C@@H](Cc1c[nH]c[nH+ ]1)C(O)=O; O=C(O)C(N)Cc1cnc[nH+]1; c1c([ nH+]c[nH]1)C[C@@H](C(=O)O)N |
HISTIDINE |
| 23300 |  HIT |
0 | C8 H14 O4 | InChI=1S/C8H14O4/c1-4(2)6 (9)7(10)5(3)8(11)12/h4-6, 9H,1-3H3,(H,11,12)/t5-,6? /m0/s1; KNLSYHPQBMSLLE-ZBHICJROSA-N |
CC(C)[C@H](O)C(=O)[C@H](C)C(O)=O; CC(C)C (C(=O)C(C)C(=O)O)O; O=C(C(C(=O)O)C)C(O)C (C)C; CC(C)C(C(=O)[C@H](C)C(=O)O)O; CC(C )[CH](O)C(=O)[CH](C)C(O)=O |
2-(ALPHA-HYDROXYISOVALERYL) PROPIONIC ACID |
| 23301 |  HIU ZINC000000895528 |
2 | C4 H8 O3 | InChI=1S/C4H8O3/c1-3(2-5) 4(6)7/h3,5H,2H2,1H3,(H,6, 7)/t3-/m1/s1; DBXBTMSZEOQQDU-GSVOUGTGSA-N |
CC(CO)C(=O)O; C[C@H](CO)C(O)=O; C[C@H](C O)C(=O)O; O=C(O)C(C)CO; C[CH](CO)C(O)=O |
(2R)-3-HYDROXY-2-METHYLPROPANOIC ACID; 3-HYDROXYISOBUTYRATE |
| 23302 |  HIW ZINC000139534184 |
26 | C12 H19 N3 O5 S | InChI=1S/C12H19N3O5S/c1-6 (16)9(11(17)18)7-4-8(10(1 5-7)12(19)20)21-3-2-14-5- 13/h5-9,16H,2-4H2,1H3,(H2 ,13,14)(H,17,18)(H,19,20) /t6-,7-,8+,9-/m1/s1; GGEWNUMDSNUHAH-LURQLKTLSA-N |
[H]/N=C\NCCS[C@H]1C[C@@H](N=C1C(=O)O)[C@ @H]([C@@H](C)O)C(=O)O; CC(C(C1CC(C(=N1)C (=O)O)SCCNC=N)C(=O)O)O; C[C@@H](O)[C@H]( [C@H]1C[C@H](SCCNC=N)C(=N1)C(O)=O)C(O)=O ; C[CH](O)[CH]([CH]1C[CH](SCCNC=N)C(=N1) C(O)=O)C(O)=O; O=C(O)C1=NC(CC1SCCN[C@H]= N)C(C(O)=O)C(O)C |
(2R,4S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(2-{[(Z)-iminomethyl]amino}ethyl)sulfanyl]-3,4-dihydro-2H-pyrrole-5-ca rboxylic acid; Hydrolyzed Imipenem |
| 23303 |  HIX |
0 | C5 H8 N4 O2 | InChI=1S/C5H8N4O2/c6-4(5( 10)11)1-3-2-7-9-8-3/h2,4H ,1,6H2,(H,10,11)(H,7,8,9) /t4-/m0/s1; YCHNJQXUYMPHNB-BYPYZUCNSA-N |
NC(C(O)=O)Cc1nnnc1; c1c([nH]nn1)CC(C(=O) O)N; N[C@@H](Cc1[nH]nnc1)C(O)=O; c1c([nH ]nn1)C[C@@H](C(=O)O)N; N[CH](Cc1[nH]nnc1 )C(O)=O |
3-(1H-1,2,3-triazol-5-yl)-L-alanine |
| 23304 |  HIY |
1 | C19 H23 N7 O4 S | InChI=1S/C19H23N7O4S/c20- 16-13-17(23-9-22-16)26(10 -24-13)18-15(28)14(27)12( 30-18)8-31-7-6-21-19(29)2 5-11-4-2-1-3-5-11/h1-5,9- 10,12,14-15,18,27-28H,6-8 H2,(H2,20,22,23)(H2,21,25 ,29)/t12-,14-,15-,18-/m1/ s1; ZVEFVGBDFYZLDZ-SCFUHWHPSA-N |
Nc1ncnc2c1ncn2C1OC(CSCCNC(=O)Nc2ccccc2)C (O)C1O; c1ccc(cc1)NC(=O)NCCSCC2C(C(C(O2) n3cnc4c3ncnc4N)O)O; c1ccc(cc1)NC(=O)NCCS C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3nc nc4N)O)O; Nc1ncnc2n(cnc12)[CH]3O[CH](CSC CNC(=O)Nc4ccccc4)[CH](O)[CH]3O; Nc1ncnc2 n(cnc12)[C@@H]3O[C@H](CSCCNC(=O)Nc4ccccc 4)[C@@H](O)[C@H]3O |
5'-S-[2-(phenylcarbamamido)ethyl]-5'-thioadenosine |
| 23305 |  HIZ ZINC000044694831 |
1 | C19 H18 Cl F N4 O2 S | InChI=1S/C19H18ClFN4O2S/c 20-14-8-13(6-7-15(14)21)2 3-18(26)25-19-24-17(11-28 -19)16(22)10-27-9-12-4-2- 1-3-5-12/h1-8,11,16H,9-10 ,22H2,(H2,23,24,25,26)/t1 6-/m1/s1; DUYHXVUZFOXOBB-MRXNPFEDSA-N |
c1ccc(cc1)COC[C@H](c2csc(n2)NC(=O)Nc3ccc (c(c3)Cl)F)N; c1ccc(cc1)COCC(c2csc(n2)NC (=O)Nc3ccc(c(c3)Cl)F)N; N[C@H](COCc1cccc c1)c2csc(NC(=O)Nc3ccc(F)c(Cl)c3)n2; N[CH ](COCc1ccccc1)c2csc(NC(=O)Nc3ccc(F)c(Cl) c3)n2; O=C(Nc1nc(cs1)C(N)COCc2ccccc2)Nc3 ccc(F)c(Cl)c3 |
1-{4-[(1S)-1-amino-2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}-3-(3-chloro-4-fluorophenyl)urea |
| 23306 |  HJ0 |
2 | C15 H17 N7 O | InChI=1S/C15H17N7O/c1-8-5 -10(21-20-8)19-14(23)9-6- 22(15(2)3-4-15)13-11(9)12 (16)17-7-18-13/h5-7H,3-4H 2,1-2H3,(H2,16,17,18)(H2, 19,20,21,23); VKNSWNWSJODLGL-UHFFFAOYSA-N |
Cc1cc(n[nH]1)NC(=O)c2cn(c3c2c(ncn3)N)C4( CC4)C; Cc1[nH]nc(NC(=O)c2cn(c3ncnc(N)c23 )C4(C)CC4)c1 |
4-azanyl-7-(1-methylcyclopropyl)-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide |
| 23307 |  HJ1 |
1 | C11 H16 N2 O3 | InChI=1S/C11H16N2O3/c12-5 -3-11(16)13-6-4-8-1-2-9(1 4)10(15)7-8/h1-2,7,14-15H ,3-6,12H2,(H,13,16); KGZWXTYWZFMLSQ-UHFFFAOYSA-N |
c1cc(c(cc1CCNC(=O)CCN)O)O; C(N)CC(NCCc1c c(c(cc1)O)O)=O; NCCC(=O)NCCc1ccc(O)c(O)c 1 |
N-[2-(3,4-dihydroxyphenyl)ethyl]-beta-alaninamide; beta-alanyl-dopamine |
| 23308 |  HJ2 ZINC000103544768 |
1 | C15 H23 N3 O7 S | InChI=1S/C15H23N3O7S/c1-7 -6-26-12(18-10(7)14(22)23 )11(15(24)25)17-9(19)5-3- 2-4-8(16)13(20)21/h8,11-1 2,18H,2-6,16H2,1H3,(H,17, 19)(H,20,21)(H,22,23)(H,2 4,25)/t8-,11-,12+/m0/s1; HJUSKFHSSKMVMT-KPXOXKRLSA-N |
CC1=C(N[C@H](SC1)[C@@H](C(=O)O)NC(=O)CCC C[C@@H](C(=O)O)N)C(=O)O; CC1=C(NC(SC1)C( C(=O)O)NC(=O)CCCCC(C(=O)O)N)C(=O)O; CC1= C(N[CH](SC1)[CH](NC(=O)CCCC[CH](N)C(O)=O )C(O)=O)C(O)=O; O=C(O)C(N)CCCCC(=O)NC(C( =O)O)C1SCC(=C(N1)C(=O)O)C; CC1=C(N[C@H]( SC1)[C@H](NC(=O)CCCC[C@H](N)C(O)=O)C(O)= O)C(O)=O |
(2R)-2-[(R)-{[(6S)-6-amino-6-carboxyhexanoyl]amino}(carboxy)methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| 23309 |  HJ3 ZINC000058650060 |
1 | C15 H25 N3 O6 S | InChI=1S/C15H25N3O6S/c1-1 5(2)11(14(23)24)18-12(25- 15)9(7-19)17-10(20)6-4-3- 5-8(16)13(21)22/h7-9,11-1 2,18H,3-6,16H2,1-2H3,(H,1 7,20)(H,21,22)(H,23,24)/t 8-,9+,11-,12+/m0/s1; AEEFBHZTXIEBJN-BSJXLVFVSA-N |
CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O) CCCC[C@H](N)C(O)=O)C=O; CC1(C(NC(S1)C(C= O)NC(=O)CCCCC(C(=O)O)N)C(=O)O)C; CC1(C)S [CH](N[CH]1C(O)=O)[CH](NC(=O)CCCC[CH](N) C(O)=O)C=O; O=C(NC(C=O)C1SC(C(N1)C(=O)O) (C)C)CCCCC(C(=O)O)N; CC1([C@@H](N[C@H](S 1)[C@@H](C=O)NC(=O)CCCC[C@@H](C(=O)O)N)C (=O)O)C |
(2R,4S)-2-[(1R)-1-{[(6S)-6-amino-6-carboxyhexanoyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
| 23310 |  HJ4 CHEMBL4163069 |
2 | C32 H41 N O2 | InChI=1S/C32H41NO2/c1-30( 2,3)17-18-32(35)16-15-28- 26-13-9-22-19-24(34)12-14 -25(22)29(26)27(20-31(28, 32)4)21-7-10-23(11-8-21)3 3(5)6/h7-8,10-11,19,26-28 ,35H,9,12-16,20H2,1-6H3/t 26-,27+,28-,31-,32+/m0/s1; MKYOYWSMPLRHDW-SSKMXYOESA-N |
CN(C)c1ccc(cc1)[CH]2C[C]3(C)[CH](CC[C]3( O)C#CC(C)(C)C)[CH]4CCC5=CC(=O)CCC5=C24; C4(CCC3=C2C(CC1(C(CCC1C2CCC3=C4)(O)C#CC( C)(C)C)C)c5ccc(cc5)N(C)C)=O; CC12CC(C3=C 4CCC(=O)C=C4CCC3C1CCC2(C#CC(C)(C)C)O)c5c cc(cc5)N(C)C; C[C@]12C[C@@H](C3=C4CCC(=O )C=C4CC[C@H]3[C@@H]1CC[C@]2(C#CC(C)(C)C) O)c5ccc(cc5)N(C)C; CN(C)c1ccc(cc1)[C@H]2 C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C) [C@@H]4CCC5=CC(=O)CCC5=C24 |
(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name) |
| 23311 |  HJ5 |
1 | C24 H32 N3 O4 P | InChI=1S/C24H30N3O4P/c1-2 -9-20(17-32(30,31)22(25)1 5-14-18-10-5-3-6-11-18)24 (29)27-21(23(26)28)16-19- 12-7-4-8-13-19/h1,3-8,10- 13,20-22H,9,14-17,25H2,(H 2,26,28)(H,27,29)(H,30,31 )/p+2/t20-,21+,22-/m1/s1; QCPJTEUURKCRNT-BHIFYINESA-P |
[NH3+][C@@H](CCc1ccccc1)[P](O)(=O)C[C@@H ](CC#C)C(=O)N[C@@H](Cc2ccccc2)C([NH3+])= O; [NH3+][CH](CCc1ccccc1)[P](O)(=O)C[CH] (CC#C)C(=O)N[CH](Cc2ccccc2)C([NH3+])=O; C#CC[C@H](CP(=O)([C@H](CCc1ccccc1)[NH3+] )O)C(=O)N[C@@H](Cc2ccccc2)C(=O)[NH3+]; C #CCC(CP(=O)(C(CCc1ccccc1)[NH3+])O)C(=O)N C(Cc2ccccc2)C(=O)[NH3+] |
[(1~{R})-1-[[(2~{S})-2-[[(2~{S})-1-azaniumyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]pent-4-ynyl]-oxidanyl-phosphoryl]-3-phenyl-propyl]azanium |
| 23312 |  HJ6 |
1 | C29 H29 N7 O9 S2 | InChI=1S/C29H29N7O9S2/c1- 17-27(36(38)39)18(2)35(32 -17)16-21-8-10-26(45-21)2 8-31-24-11-20(29(37)30-3) 7-9-25(24)34(28)15-19-13- 33(14-19)46(40,41)22-5-4- 6-23(12-22)47(42,43)44/h4 -12,19H,13-16H2,1-3H3,(H, 30,37)(H,42,43,44); WQNCAKUKWGJNER-UHFFFAOYSA-N |
Cc1c(c(n(n1)Cc2ccc(o2)c3nc4cc(ccc4n3CC5C N(C5)S(=O)(=O)c6cccc(c6)S(=O)(=O)O)C(=O) NC)C)[N+](=O)[O-]; CNC(=O)c1ccc2n(CC3CN( C3)[S](=O)(=O)c4cccc(c4)[S](O)(=O)=O)c(n c2c1)c5oc(Cn6nc(C)c(c6C)[N+]([O-])=O)cc5 |
3-[3-[[2-[5-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]furan-2-yl]-5-(methylcarbamoyl)benzimidazol-1-yl]methyl]azetidin-1-yl]sulfonylbenzenesulfonic acid |
| 23313 |  HJ7 ZINC000001530142 |
4 | C7 H6 O7 | InChI=1S/C7H6O7/c8-4(7(13 )14)1-3(6(11)12)2-5(9)10/ h1H,2H2,(H,9,10)(H,11,12) (H,13,14)/b3-1-; POTZSFVTPSBXLW-IWQZZHSRSA-N |
OC(=O)CC(=CC(=O)C(O)=O)C(O)=O; C(C(=CC(= O)C(=O)O)C(=O)O)C(=O)O; OC(=O)CC(=C/C(=O )C(O)=O)/C(O)=O; C(/C(=C/C(=O)C(=O)O)/C( =O)O)C(=O)O; C(\C=C(\CC(O)=O)C(O)=O)(=O) C(O)=O |
(2Z)-4-oxobut-2-ene-1,2,4-tricarboxylic acid; (3Z)-2-keto-4-carboxy-3-hexenedioate |
| 23314 |  HJ8 |
2 | C7 H12 N4 O3 | InChI=1S/C7H12N4O3/c1-2-1 1-5(6(12)9-10-11)3-4(8)7( 13)14/h4,12H,2-3,8H2,1H3, (H,13,14)/t4-/m0/s1; ROBLGUMDXHEHOO-BYPYZUCNSA-N |
CCn1nnc(O)c1C[C@H](N)C(O)=O; CCn1c(c(nn1 )O)CC(C(=O)O)N; CCn1nnc(O)c1C[CH](N)C(O) =O; CCn1c(c(nn1)O)C[C@@H](C(=O)O)N |
(2~{S})-2-azanyl-3-(3-ethyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid |
| 23315 |  HJ9 |
2 | C23 H21 B N4 O5 | InChI=1S/C23H21BN4O5/c1-2 8(2)23(30)15-4-13(8-25-9- 15)14-5-18-19(11-27-22(18 )26-10-14)17-6-16(12-29)2 0(24(31)32)7-21(17)33-3/h 4-12,31-32H,1-3H3,(H,26,2 7); MFUWKLKLGDWHFU-UHFFFAOYSA-N |
B(c1cc(c(cc1C=O)c2c[nH]c3c2cc(cn3)c4cc(c nc4)C(=O)N(C)C)OC)(O)O; COc1cc(B(O)O)c(C =O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N (C)C |
[4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methanoyl-5-methoxy-phenyl]boronic acid |
| 23316 |  HJA |
3 | C14 H26 N2 O3 S | InChI=1S/C14H26N2O3S/c15- 10-12(13(17)20)16-14(18)1 9-9-5-4-8-11-6-2-1-3-7-11 /h11-12H,1-10,15H2,(H,16, 18)(H,17,20)/t12-/m0/s1; PRQLPRBNQTXHJV-LBPRGKRZSA-N |
NC[CH](NC(=O)OCCCCC1CCCCC1)C(S)=O; C1CCC (CC1)CCCCOC(=O)NC(CN)C(=O)S; NC[C@H](NC( =O)OCCCCC1CCCCC1)C(S)=O; NCC(C(=O)S)NC(O CCCCC1CCCCC1)=O; C1CCC(CC1)CCCCOC(=O)N[C @@H](CN)C(=O)S |
(2S)-3-amino-2-{[(4-cyclohexylbutoxy)carbonyl]amino}propanethioic S-acid |
| 23317 |  HJB |
1 | C10 H12 B O5 | InChI=1S/C10H12BO5/c12-9( 13)5-4-7-2-1-3-8-6-16-11( 14,15)10(7)8/h1-3,14-15H, 4-6H2,(H,12,13)/q-1; CKXGLMTUQXTCMV-UHFFFAOYSA-N |
OC(=O)CCc1cccc2CO[B-](O)(O)c12; [B-]1(c2 c(cccc2CCC(=O)O)CO1)(O)O |
3-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-5-yl]propanoic acid |
| 23318 |  HJD CHEMBL461024 ZINC000029747055 |
1 | C8 H14 N4 O | InChI=1S/C8H14N4O/c9-3-1- 8(13)11-4-2-7-5-10-6-12-7 /h5-6H,1-4,9H2,(H,10,12)( H,11,13); ANRUJJLGVODXIK-UHFFFAOYSA-N |
c1c([nH]cn1)CCNC(=O)CCN; n1c(CCNC(CCN)=O )cnc1; NCCC(=O)NCCc1[nH]cnc1 |
N-[2-(1H-imidazol-5-yl)ethyl]-beta-alaninamide |
| 23319 |  HJF CHEMBL4792464 |
1 | C19 H22 N4 O3 | InChI=1S/C19H22N4O3/c1-19 (2)8-13(11-26-19)17-15(24 -3)10-23-18(22-17)14(9-21 -23)12-5-6-20-16(7-12)25- 4/h5-7,9-10,13H,8,11H2,1- 4H3/t13-/m1/s1; PETJVBHONPBYQW-CYBMUJFWSA-N |
COc1cc(ccn1)c2cnn3cc(OC)c(nc23)[CH]4COC( C)(C)C4; COc1cc(ccn1)c2cnn3cc(OC)c(nc23) [C@H]4COC(C)(C)C4; CC1(C[C@H](CO1)c2c(cn 3c(n2)c(cn3)c4ccnc(c4)OC)OC)C; CC1(CC(CO 1)c2c(cn3c(n2)c(cn3)c4ccnc(c4)OC)OC)C |
5-[(3S)-5,5-dimethyloxolan-3-yl]-6-methoxy-3-(2-methoxypyridin-4-yl)pyrazolo[1,5-a]pyrimidine |
| 23320 |  HJG CHEMBL4301600 |
10 | C18 H18 Cl N3 O | InChI=1S/C18H18ClN3O/c1-1 7(2,23)14-4-3-11-22-15(14 )20-21-16(22)18(9-10-18)1 2-5-7-13(19)8-6-12/h3-8,1 1,23H,9-10H2,1-2H3; PTIFVLOBVCIMKL-UHFFFAOYSA-N |
CC(C)(O)c1cccn2c1nnc2C3(CC3)c4ccc(Cl)cc4 ; c4cc(C3(c2n1cccc(C(C)(C)O)c1nn2)CC3)cc c4Cl; CC(C)(c1cccn2c1nnc2C3(CC3)c4ccc(cc 4)Cl)O |
2-{3-[1-(4-chlorophenyl)cyclopropyl][1,2,4]triazolo[4,3-a]pyridin-8-yl}propan-2-ol |
| 23321 |  HJH ZINC000653788008 |
2 | C6 H10 N4 O3 | InChI=1S/C6H10N4O3/c1-10- 8-4(5(11)9-10)2-3(7)6(12) 13/h3H,2,7H2,1H3,(H,9,11) (H,12,13)/t3-/m0/s1; INIGHNGDJJNUCU-VKHMYHEASA-N |
Cn1nc(c(n1)O)C[C@@H](C(=O)O)N; Cn1nc(c(n 1)O)CC(C(=O)O)N; Cn1nc(O)c(C[CH](N)C(O)= O)n1; Cn1nc(O)c(C[C@H](N)C(O)=O)n1 |
(2~{S})-2-azanyl-3-(2-methyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid |
| 23322 |  HJI |
3 | C19 H24 F2 N4 O4 | InChI=1S/C19H24F2N4O4/c1- 2-13-15(17(22)25-19(23)24 -13)29-9-5-8-28-14-7-4-3- 6-11(14)10-12(16(20)21)18 (26)27/h3-4,6-7,12,16H,2, 5,8-10H2,1H3,(H,26,27)(H4 ,22,23,24,25)/t12-/m0/s1; UXIGBQRLXSDLOT-LBPRGKRZSA-N |
CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2C[C@@H](C (F)F)C(=O)O; CCc1c(c(nc(n1)N)N)OCCCOc2cc ccc2CC(C(F)F)C(=O)O; CCc1nc(N)nc(N)c1OCC COc2ccccc2C[C@@H](C(F)F)C(O)=O; CCc1nc(N )nc(N)c1OCCCOc2ccccc2C[CH](C(F)F)C(O)=O; CCc1nc(N)nc(N)c1OCCCOc1ccccc1CC(C(=O)O) C(F)F |
(2R)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid |
| 23323 |  HJJ CHEMBL1078442 ZINC000001658570 |
4 | C21 H22 O4 | InChI=1S/C21H22O4/c1-14(2 )5-4-6-15(3)9-11-24-21-16 -7-8-20(22)25-19(16)13-18 -17(21)10-12-23-18/h5,7-1 0,12-13H,4,6,11H2,1-3H3/b 15-9+; DBMJZOMNXBSRED-OQLLNIDSSA-N |
CC(=CCCC(=CCOc1c2ccoc2cc3c1C=CC(=O)O3)C) C; CC(=CCC/C(=C/COc1c2ccoc2cc3c1C=CC(=O) O3)/C)C; CC(C)=CCCC(/C)=C/COc1c2ccoc2cc3 OC(=O)C=Cc13; c1(c3c(cc2OC(C=Cc12)=O)occ 3)OC\C=C(/C)CC/C=C(\C)C; CC(C)=CCCC(C)=C COc1c2ccoc2cc3OC(=O)C=Cc13 |
4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one |
| 23324 |  HJK CHEMBL4564592 |
1 | C13 H11 N5 O2 | InChI=1S/C13H11N5O2/c14-1 3-17-10(11-12(18-13)16-6- 15-11)8-3-1-2-7(4-8)5-9(1 9)20/h1-4,6H,5H2,(H,19,20 )(H3,14,15,16,17,18); XIKUCJUOFVMZHJ-UHFFFAOYSA-N |
c1cc(cc(c1)c2c3c([nH]cn3)nc(n2)N)CC(=O)O ; Nc1nc2[nH]cnc2c(n1)c3cccc(CC(O)=O)c3 |
2-[3-(2-azanyl-9~{H}-purin-6-yl)phenyl]ethanoic acid |
| 23325 |  HJL ZINC000059299127 |
1 | C9 H18 N5 O8 P | InChI=1S/C9H18N5O8P/c10-5 -7(13-9(11)14-8(5)18)12-1 -3(15)6(17)4(16)2-22-23(1 9,20)21/h3-4,6,15-17H,1-2 ,10H2,(H2,19,20,21)(H4,11 ,12,13,14,18)/t3-,4+,6-/m 0/s1; ACIVVGBVOVHFPQ-RPDRRWSUSA-N |
C(C(C(C(COP(=O)(O)O)O)O)O)NC1=C(C(=O)N=C (N1)N)N; NC1=NC(=O)C(=C(NC[C@H](O)[C@H]( O)[C@H](O)CO[P](O)(O)=O)N1)N; C([C@@H]([ C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC1=C(C(= O)N=C(N1)N)N; NC1=NC(=O)C(=C(NC[CH](O)[C H](O)[CH](O)CO[P](O)(O)=O)N1)N |
[(2~{R},3~{S},4~{S})-5-[[2,5-bis(azanyl)-6-oxidanylidene-1~{H}-pyrimidin-4-yl]amino]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate |
| 23326 |  HJM CHEMBL1215855 ZINC000000402995 |
3 | C20 H26 N2 O | InChI=1S/C20H26N2O/c1-3-1 3-8-12-9-17-19-15(6-7-22( 11-12)20(13)17)16-10-14(2 3-2)4-5-18(16)21-19/h4-5, 10,12-13,17,20-21H,3,6-9, 11H2,1-2H3/t12-,13+,17+,2 0+/m1/s1; HSIBGVUMFOSJPD-CFDPKNGZSA-N |
CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1[N@@](CCc4 c3[nH]c5ccc(OC)cc45)C2; CC[C@H]1C[C@@H]2 C[C@@H]3[C@H]1[N@](C2)CCc4c3[nH]c5c4cc(c c5)OC; CC[CH]1C[CH]2C[CH]3[CH]1[N](CCc4c 3[nH]c5ccc(OC)cc45)C2; CCC1CC2CC3C1N(C2) CCc4c3[nH]c5c4cc(cc5)OC; N14CC2CC(C1C(C2 )c3nc5c(c3CC4)cc(OC)cc5)CC |
(5beta)-12-methoxyibogamine |
| 23327 |  HJN |
6 | C27 H39 N4 O9 P | InChI=1S/C27H39N4O9P/c1-1 5(2)7-6-8-16(3)9-10-30-19 -11-17(4)18(5)12-20(19)31 (25-23(30)26(35)29-27(36) 28-25)13-21(32)24(34)22(3 3)14-40-41(37,38)39/h7,9, 11-12,21-22,24,32-34H,6,8 ,10,13-14H2,1-5H3,(H2,37, 38,39)(H2,28,29,35,36)/b1 6-9-/t21-,22+,24-/m0/s1; NUMSCVAFXSDOGX-QKMBGELKSA-N |
CC(C)=CCC\C(C)=C/CN1c2cc(C)c(C)cc2N(C[C@ H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C1 C(=O)NC(=O)N3; Cc1cc2c(cc1C)N(C3=C(N2CC= C(C)CCC=C(C)C)C(=O)NC(=O)N3)CC(C(C(COP(= O)(O)O)O)O)O; Cc1cc2c(cc1C)N(C3=C(N2C/C= C(/C)\CCC=C(C)C)C(=O)NC(=O)N3)C[C@@H]([C @@H]([C@@H](COP(=O)(O)O)O)O)O; CC(C)=CCC C(C)=CCN1c2cc(C)c(C)cc2N(C[CH](O)[CH](O) [CH](O)CO[P](O)(O)=O)C3=C1C(=O)NC(=O)N3 |
[(2~{R},3~{S},4~{S})-5-[5-[(2~{Z})-3,7-dimethylocta-2,6-dienyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate |
| 23328 |  HJO |
0 | C21 H41 N5 O8 | InChI=1S/C21H41N5O8/c1-9( 27)26-13-6-12(24)16(33-19 -11(23)5-4-10(7-22)32-19) 14(28)17(13)34-20-15(29)1 8(25-3)21(2,30)8-31-20/h1 0-20,25,28-30H,4-8,22-24H 2,1-3H3,(H,26,27)/t10-,11 +,12-,13+,14+,15+,16-,17+ ,18+,19+,20+,21-/m0/s1; NVWHEJSLTXSZGG-RKWCMCGNSA-N |
CC(=O)N[C@@H]1C[C@@H]([C@@H]([C@H]([C@@H ]1O[C@@H]2[C@@H]([C@H](C(CO2)(C)O)NC)O)O )O[C@@H]3[C@@H](CC[C@H](O3)CN)N)N; CN[CH ]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](O)[C H](O[CH]3O[CH](CN)CC[CH]3N)[CH](N)C[CH]2 NC(C)=O; CC(=O)NC1CC(C(C(C1OC2C(C(C(CO2) (C)O)NC)O)O)OC3C(CCC(O3)CN)N)N; CN[C@@H] 1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H] (O)[C@@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@ @H](N)C[C@H]2NC(C)=O |
N-[(1R,2R,3R,4S,5S)-4-[(2R,3R,6S)-6-(aminomethyl)-3-azanyl-oxan-2-yl]oxy-5-azanyl-2-[(2R,3R,4R)-5-methyl-4-(methylamino)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]ethanamide |
| 23329 |  HJP CHEMBL4173478 |
1 | C7 H6 O5 | InChI=1S/C7H6O5/c1-3-2-4( 8)5(9)6(12-3)7(10)11/h2,9 H,1H3,(H,10,11); IYJIUCSTNIURLO-UHFFFAOYSA-N |
CC1=CC(=O)C(=C(O1)C(O)=O)O; O=C(O)C=1OC( C)=CC(C=1O)=O; CC1=CC(=O)C(=C(O1)C(=O)O) O |
3-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic acid |
| 23330 |  HJQ ZINC000039557647 |
2 | C18 H28 F N3 | InChI=1S/C18H28FN3/c1-20- 11-12-21(2)18(14-20)8-10- 22-9-7-16(13-22)15-3-5-17 (19)6-4-15/h3-6,16,18H,7- 14H2,1-2H3/t16-,18+/m0/s1; CWUVXNOWKCDEGI-FUHWJXTLSA-N |
CN1CCN([C@@H](C1)CCN2CC[C@@H](C2)c3ccc(c c3)F)C; CN1CCN(C)[CH](CCN2CC[CH](C2)c3cc c(F)cc3)C1; CN1CCN(C)[C@H](CCN2CC[C@@H]( C2)c3ccc(F)cc3)C1; CN1CCN(C(C1)CCN2CCC(C 2)c3ccc(cc3)F)C |
(2~{R})-2-[2-[(3~{R})-3-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]-1,4-dimethyl-piperazine |
| 23331 |  HJR |
0 | C20 H37 F3 N4 O8 S | InChI=1S/C20H37F3N4O8S/c1 -19(29)9-32-15(7-13(19)26 -2)35-18-12(27-36(30,31)2 0(21,22)23)6-11(25)17(16( 18)28)34-14-5-3-4-10(8-24 )33-14/h10-18,26-29H,3-9, 24-25H2,1-2H3/t10-,11+,12 +,13-,14+,15+,16+,17-,18+ ,19-/m0/s1; KKFADIKIUKLKMG-OOFUMXBDSA-N |
CC1(COC(CC1NC)OC2C(CC(C(C2O)OC3CCCC(O3)C N)N)NS(=O)(=O)C(F)(F)F)O; CN[C@H]1C[C@H] (OC[C@]1(C)O)O[C@H]2[C@H](O)[C@@H](O[C@@ H]3CCC[C@@H](CN)O3)[C@H](N)C[C@H]2N[S](= O)(=O)C(F)(F)F; C[C@@]1(CO[C@@H](C[C@@H] 1NC)O[C@@H]2[C@@H](C[C@H]([C@@H]([C@H]2O )O[C@@H]3CCC[C@H](O3)CN)N)NS(=O)(=O)C(F) (F)F)O; CN[CH]1C[CH](OC[C]1(C)O)O[CH]2[C H](O)[CH](O[CH]3CCC[CH](CN)O3)[CH](N)C[C H]2N[S](=O)(=O)C(F)(F)F |
N-[(1R,2R,3R,4S,5R)-4-[(2R,6S)-6-(aminomethyl)oxan-2-yl]oxy-5-azanyl-2-[(2R,4S,5R}-5-methyl-4-(methylamino)-5-oxidanyl-oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide |
| 23332 |  HJT CHEMBL230951 ZINC000002567965 |
1 | C4 H9 N O5 S | InChI=1S/C4H9NO5S/c5-3(4( 6)7)1-2-11(8,9)10/h3H,1-2 ,5H2,(H,6,7)(H,8,9,10)/t3 -/m0/s1; VBOQYPQEPHKASR-VKHMYHEASA-N |
C(CS(=O)(=O)O)C(C(=O)O)N; N[CH](CC[S](O) (=O)=O)C(O)=O; C(CS(=O)(=O)O)[C@@H](C(=O )O)N; N[C@@H](CC[S](O)(=O)=O)C(O)=O |
(2~{S})-2-azanyl-4-sulfo-butanoic acid |
| 23333 |  HJV |
0 | C6 H12 N2 O3 | InChI=1S/C6H12N2O3/c1-8-4 (6(10)11)2-3-5(7)9/h4,8H, 2-3H2,1H3,(H2,7,9)(H,10,1 1)/t4-/m1/s1; KSZFSNZOGAXEGH-SCSAIBSYSA-N |
CN[C@H](CCC(N)=O)C(O)=O; CN[C@H](CCC(=O) N)C(=O)O; CNC(CCC(=O)N)C(=O)O; CN[CH](CC C(N)=O)C(O)=O |
N~2~-methyl-D-glutamine |
| 23334 |  HJW |
1 | C17 H18 Cl N O3 S | InChI=1S/C17H18ClNO3S/c1- 4-22-17(21)12(3)19(16(20) 14-9-6-10-23-14)15-11(2)7 -5-8-13(15)18/h5-10,12H,4 H2,1-3H3/t12-/m0/s1; XYAGVCFCNDDPMS-LBPRGKRZSA-N |
CCOC(=O)C(C)N(c1c(cccc1Cl)C)C(=O)c2cccs2 ; CCOC(=O)[C@H](C)N(C(=O)c1sccc1)c2c(C)c ccc2Cl; CCOC(=O)[C@H](C)N(c1c(cccc1Cl)C) C(=O)c2cccs2; CCOC(=O)[CH](C)N(C(=O)c1sc cc1)c2c(C)cccc2Cl |
ethyl (2~{S})-2-[(2-chloranyl-6-methyl-phenyl)-thiophen-2-ylcarbonyl-amino]propanoate |
| 23335 |  HJX CHEMBL418973 ZINC000014115416 |
5 | C21 H34 O4 | InChI=1S/C21H34O4/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 7-25-19-16-14-15-18(22)20 (19)21(23)24/h14-16,22H,2 -13,17H2,1H3,(H,23,24); COUQHIRIFUVLDU-UHFFFAOYSA-N |
CCCCCCCCCCCCCCOc1cccc(c1C(=O)O)O; CCCCCC CCCCCCCCOc1cccc(O)c1C(O)=O; O=C(O)c1c(O) cccc1OCCCCCCCCCCCCCC |
2-hydroxy-6-(tetradecyloxy)benzoic acid; BPH-981 |
| 23336 |  HJY |
0 | C10 H12 I N O2 | InChI=1S/C10H12INO2/c1-12 -9(10(13)14)6-7-2-4-8(11) 5-3-7/h2-5,9,12H,6H2,1H3, (H,13,14)/t9-/m1/s1; CAHSXUAIDOEVFH-SECBINFHSA-N |
CNC(Cc1ccc(cc1)I)C(=O)O; CNC(Cc1ccc(I)cc 1)C(O)=O; CN[C@H](Cc1ccc(cc1)I)C(=O)O; C N[CH](Cc1ccc(I)cc1)C(O)=O; CN[C@H](Cc1cc c(I)cc1)C(O)=O |
4-iodo-N-methyl-D-phenylalanine |
| 23337 |  HJZ CHEMBL1210212 |
2 | C24 H24 O2 S | InChI=1S/C24H24O2S/c1-16- 11-13-17(14-12-16)19-9-5- 6-10-20(19)21-15-22(27-23 (21)24(25)26)18-7-3-2-4-8 -18/h2-10,15-17H,11-14H2, 1H3,(H,25,26)/t16-,17-; XAWPFEPCAOCGHU-QAQDUYKDSA-N |
C[C@H]1CC[C@@H](CC1)c2ccccc2c3cc(sc3C(O) =O)c4ccccc4; C[CH]1CC[CH](CC1)c2ccccc2c3 cc(sc3C(O)=O)c4ccccc4; O=C(O)c3sc(cc3c1c (cccc1)C2CCC(C)CC2)c4ccccc4; CC1CCC(CC1) c2ccccc2c3cc(sc3C(=O)O)c4ccccc4 |
3-[2-(trans-4-methylcyclohexyl)phenyl]-5-phenylthiophene-2-carboxylic acid |
| 23338 |  HK0 ZINC000071788612 |
1 | C26 H26 N4 O6 | InChI=1S/C26H26N4O6/c1-34 -24-16-18(6-8-22(24)30(32 )33)17-5-7-19-21(15-17)27 -25-20(28-26(19)31)3-2-4- 23(25)36-14-11-29-9-12-35 -13-10-29/h2-8,15-16,27H, 9-14H2,1H3,(H,28,31); FNAOLRABVJJTRC-UHFFFAOYSA-N |
COc1cc(ccc1[N+](=O)[O-])c2ccc3c(c2)Nc4c( cccc4OCCN5CCOCC5)NC3=O; COc1cc(ccc1[N+]( [O-])=O)c2ccc3C(=O)Nc4cccc(OCCN5CCOCC5)c 4Nc3c2; [O-][N+](=O)c1ccc(cc1OC)c4ccc5C( =O)Nc3cccc(OCCN2CCOCC2)c3Nc5c4 |
3-(3-methoxy-4-nitrophenyl)-6-[2-(morpholin-4-yl)ethoxy]-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one |
| 23339 |  HK1 CHEMBL401274 ZINC000028954263 |
1 | C18 H16 N2 O3 | InChI=1S/C18H16N2O3/c1-22 -15-8-11-7-14-17(10-3-5-1 2(21)6-4-10)19-20-18(14)1 3(11)9-16(15)23-2/h3-6,8- 9,21H,7H2,1-2H3,(H,19,20); YXCSLEHSWRLDHG-UHFFFAOYSA-N |
COc1cc2c(cc1OC)-c3c(c([nH]n3)c4ccc(cc4)O )C2; COc1cc2Cc3c([nH]nc3c2cc1OC)c4ccc(O) cc4; Oc1ccc(cc1)c2c4c(nn2)c3cc(OC)c(OC)c c3C4 |
4-(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)phenol |
| 23340 |  HK2 |
2 | C24 H28 N3 O6 | InChI=1S/C24H28N3O6/c28-2 0-19(21(29)23(31)24(32)22 (20)30)14-27-13-17(25-26- 27)7-4-12-33-18-10-8-16(9 -11-18)15-5-2-1-3-6-15/h1 -3,5-6,8-11,13,19-24,28-3 0,32H,4,7,12,14H2/q-1/t19 -,20-,21-,22+,23+,24-/m1/ s1; IXNAMNDUIMARJW-WVYLNQBTSA-N |
O[CH]1[CH](O)[CH]([O-])[CH](O)[CH](Cn2cc (CCCOc3ccc(cc3)c4ccccc4)nn2)[CH]1O; c1cc c(cc1)c2ccc(cc2)OCCCc3cn(nn3)CC4[C@H]([C @@H](C([C@H]([C@@H]4O)[O-])O)O)O; c1ccc( cc1)c2ccc(cc2)OCCCc3cn(nn3)CC4C(C(C(C(C4 O)[O-])O)O)O; O[C@@H]1[C@@H](O)[C@@H]([O -])[C@H](O)[C@H](Cn2cc(CCCOc3ccc(cc3)c4c cccc4)nn2)[C@H]1O |
(1~{S},3~{S},4~{R},6~{R})-2,3,4,6-tetrakis(oxidanyl)-5-[[4-[3-(4-phenylphenoxy)propyl]-1,2,3-triazol-1-yl]methyl]cyclohexan-1-olate |
| 23341 |  HK3 ZINC000095921303 |
1 | C24 H18 N2 O3 | InChI=1S/C24H18N2O3/c1-28 -21-12-17-11-20-23(25-26- 24(20)19(17)13-22(21)29-2 )16-5-3-14(4-6-16)15-7-9- 18(27)10-8-15/h3-13,27H,1 -2H3; XYLHIQKMKPVWAM-UHFFFAOYSA-N |
COC1=CC2=CC3=C(N=NC3=C2C=C1OC)c4ccc(cc4) c5ccc(cc5)O; COC1=CC2=CC3=C(N=NC3=C2C=C1 OC)c4ccc(cc4)c5ccc(O)cc5; Oc1ccc(cc1)c5c cc(C=3N=NC4=C2C(C=C(OC)C(OC)=C2)=CC=34)c c5 |
4'-(6,7-dimethoxyindeno[1,2-c]pyrazol-3-yl)biphenyl-4-ol |
| 23342 |  HK4 CHEMBL248396 ZINC000028954390 |
1 | C21 H18 N2 O4 | InChI=1S/C21H18N2O4/c1-25 -18-8-12(5-7-17(18)24)4-6 -16-15-9-13-10-19(26-2)20 (27-3)11-14(13)21(15)23-2 2-16/h5,7-8,10-11,24H,9H2 ,1-3H3,(H,22,23); MPWLZTAOZDBWMH-UHFFFAOYSA-N |
COc1cc(ccc1O)C#Cc2c3c(n[nH]2)-c4cc(c(cc4 C3)OC)OC; COc1cc(ccc1O)C#Cc2[nH]nc3c2Cc4 cc(OC)c(OC)cc34; Oc4ccc(C#Cc1c3c(nn1)c2c c(OC)c(OC)cc2C3)cc4OC |
4-[(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethynyl]-2-methoxyphenol |
| 23343 |  HK5 CHEMBL247396 ZINC000028954504 |
1 | C22 H17 N5 O | InChI=1S/C22H17N5O/c1-28- 20-10-18-16(8-17(20)12-27 -7-6-24-13-27)9-19-21(25- 26-22(18)19)15-4-2-14(11- 23)3-5-15/h2-8,10,13H,9,1 2H2,1H3,(H,25,26); XEPCYHKWASJTHM-UHFFFAOYSA-N |
COc1cc2c(Cc3c([nH]nc23)c4ccc(cc4)C#N)cc1 Cn5ccnc5; COc1cc-2c(cc1Cn3ccnc3)Cc4c2n[n H]c4c5ccc(cc5)C#N; N#Cc1ccc(cc1)c2c4c(nn 2)c3cc(OC)c(cc3C4)Cn5ccnc5 |
4-[6-(1H-imidazol-1-ylmethyl)-7-methoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]benzonitrile |
| 23344 |  HK6 CHEMBL396034 ZINC000002387146 |
1 | C13 H9 Cl N2 O | InChI=1S/C13H9ClN2O/c14-8 -5-6-11-12(7-8)16-13(17)9 -3-1-2-4-10(9)15-11/h1-7, 15H,(H,16,17); YVWNDABPZGGQFE-UHFFFAOYSA-N |
c1ccc2c(c1)C(=O)Nc3cc(ccc3N2)Cl; Clc3cc1 c(Nc2c(C(=O)N1)cccc2)cc3; Clc1ccc2Nc3ccc cc3C(=O)Nc2c1 |
8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one |
| 23345 |  HK7 CHEMBL563187 ZINC000043068878 |
1 | C20 H15 N3 O2 | InChI=1S/C20H15N3O2/c21-1 9(24)14-6-2-1-5-13(14)12- 9-10-15-18(11-12)22-16-7- 3-4-8-17(16)23-20(15)25/h 1-11,22H,(H2,21,24)(H,23, 25); XLSKYJYTEGNOBA-UHFFFAOYSA-N |
c1ccc(c(c1)c2ccc3c(c2)Nc4ccccc4NC3=O)C(= O)N; O=C(N)c1ccccc1c4cc3Nc2c(cccc2)NC(=O )c3cc4; NC(=O)c1ccccc1c2ccc3C(=O)Nc4cccc c4Nc3c2 |
2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzamide |
| 23346 |  HK8 ZINC000071788611 |
1 | C15 H11 Cl N2 O3 | InChI=1S/C15H11ClN2O3/c16 -9-2-3-10-12(7-9)17-11-4- 1-8(6-14(19)20)5-13(11)18 -15(10)21/h1-5,7,17H,6H2, (H,18,21)(H,19,20); MFBFXFHWNXYFCJ-UHFFFAOYSA-N |
c1cc2c(cc1CC(=O)O)NC(=O)c3ccc(cc3N2)Cl; O=C(O)Cc3cc1c(Nc2c(C(=O)N1)ccc(Cl)c2)cc3 ; OC(=O)Cc1ccc2Nc3cc(Cl)ccc3C(=O)Nc2c1 |
(3-chloro-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl)acetic acid |
| 23347 |  HK9 CHEMBL552355 ZINC000038794061 |
1 | C21 H16 N2 O4 | InChI=1S/C21H16N2O4/c1-27 -19-11-13(7-9-15(19)21(25 )26)12-6-8-14-18(10-12)22 -16-4-2-3-5-17(16)23-20(1 4)24/h2-11,22H,1H3,(H,23, 24)(H,25,26); OEIBPYXEHRSJOU-UHFFFAOYSA-N |
COc1cc(ccc1C(=O)O)c2ccc3c(c2)Nc4ccccc4NC 3=O; O=C(O)c1ccc(cc1OC)c4cc3Nc2c(cccc2)N C(=O)c3cc4; COc1cc(ccc1C(O)=O)c2ccc3C(=O )Nc4ccccc4Nc3c2 |
2-methoxy-4-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzoic acid |
| 23348 |  HKA CHEMBL392872 ZINC000028871023 |
2 | C14 H12 O4 | InChI=1S/C14H12O4/c1-17-1 3-9-10(14(15)16)7-8-12(13 )18-11-5-3-2-4-6-11/h2-9H ,1H3,(H,15,16); BHLHNTNYVDUKFV-UHFFFAOYSA-N |
COc1cc(ccc1Oc2ccccc2)C(O)=O; COc1cc(ccc1 Oc2ccccc2)C(=O)O; O=C(O)c2cc(OC)c(Oc1ccc cc1)cc2 |
3-METHOXY-4-PHENOXYBENZOIC ACID |
| 23349 |  HKB CHEMBL5274803 |
1 | C22 H18 N2 O6 S | InChI=1S/C22H18N2O6S/c1-2 4(2)12-7-9-13(10-8-12)31( 29,30)23-17-11-16-18(22(2 8)21(17)27)20(26)15-6-4-3 -5-14(15)19(16)25/h3-11,2 3,27-28H,1-2H3; CJPMCWRDXYBEBQ-UHFFFAOYSA-N |
CN(C)c1ccc(cc1)[S](=O)(=O)Nc2cc3C(=O)c4c cccc4C(=O)c3c(O)c2O; CN(C)c1ccc(cc1)S(=O )(=O)Nc2cc3c(c(c2O)O)C(=O)c4ccccc4C3=O |
~{N}-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]-4-(dimethylamino)benzenesulfonamide |
| 23350 |  HKC CHEMBL245605 ZINC000028954373 |
1 | C19 H16 N6 O2 | InChI=1S/C19H16N6O2/c1-26 -15-8-12-7-14-17(20-21-18 (14)13(12)9-16(15)27-2)10 -3-5-11(6-4-10)19-22-24-2 5-23-19/h3-6,8-9H,7H2,1-2 H3,(H,20,21)(H,22,23,24,2 5); NDAAHSGATZAMOW-UHFFFAOYSA-N |
COc1cc2c(cc1OC)-c3c(c(n[nH]3)c4ccc(cc4)c 5[nH]nnn5)C2; n1nnnc1c5ccc(c4nnc3c2cc(OC )c(OC)cc2Cc34)cc5; COc1cc2Cc3c([nH]nc3c4 ccc(cc4)c5[nH]nnn5)c2cc1OC |
6,7-dimethoxy-3-[4-(1H-tetrazol-5-yl)phenyl]-1,4-dihydroindeno[1,2-c]pyrazole |
| 23351 |  HKD CHEMBL4167809 |
1 | C9 H8 O5 | InChI=1S/C9H8O5/c1-4-2-6( 10)8(12)7(11)3-5(4)9(13)1 4/h2-3H,1H3,(H,13,14)(H2, 10,11,12); KEEYDIDBXUKLPH-UHFFFAOYSA-N |
CC1=C(C=C(O)C(=O)C(=C1)O)C(O)=O; OC(=O)C =1C=C(O)C(=O)C(=CC=1C)O; CC1=C(C=C(C(=O) C(=C1)O)O)C(=O)O |
4,6-dihydroxy-2-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid |
| 23352 |  HKE CHEMBL4440185 |
1 | C17 H17 Cl2 N O4 | InChI=1S/C17H17Cl2NO4/c1- 10(2)24-17(22)11(3)20(16( 21)14-8-5-9-23-14)15-12(1 8)6-4-7-13(15)19/h4-11H,1 -3H3/t11-/m0/s1; QVXCXYZAVANRBK-NSHDSACASA-N |
CC(C)OC(=O)[C@H](C)N(C(=O)c1occc1)c2c(Cl )cccc2Cl; CC(C)OC(=O)C(C)N(c1c(cccc1Cl)C l)C(=O)c2ccco2; C[C@@H](C(=O)OC(C)C)N(c1 c(cccc1Cl)Cl)C(=O)c2ccco2; CC(C)OC(=O)[C H](C)N(C(=O)c1occc1)c2c(Cl)cccc2Cl |
propan-2-yl (2~{S})-2-[[2,6-bis(chloranyl)phenyl]-(furan-2-ylcarbonyl)amino]propanoate |
| 23353 |  HKG CHEMBL4644628 |
1 | C25 H25 N7 O2 S2 | InChI=1S/C25H25N7O2S2/c1- 16-20(6-5-11-26-16)34-21- 14-19(35-22-7-3-4-10-27-2 2)15-28-24(21)30-25-29-23 (31-36-25)18-8-12-32(13-9 -18)17(2)33/h3-7,10-11,14 -15,18H,8-9,12-13H2,1-2H3 ,(H,28,29,30,31); WITGITFYEMHCEZ-UHFFFAOYSA-N |
c4(nc(Nc1ncc(cc1Oc2c(nccc2)C)Sc3ccccn3)s n4)C5CCN(CC5)C(C)=O; CC(=O)N1CCC(CC1)c2n sc(Nc3ncc(Sc4ccccn4)cc3Oc5cccnc5C)n2; Cc 1c(cccn1)Oc2cc(cnc2Nc3nc(ns3)C4CCN(CC4)C (=O)C)Sc5ccccn5 |
1-{4-[5-({3-[(2-methylpyridin-3-yl)oxy]-5-[(pyridin-2-yl)sulfanyl]pyridin-2-yl}amino)-1,2,4-thiadiazol-3-yl]piperidin-1 -yl}ethan-1-one; AR453588 |
| 23354 |  HKH |
1 | C23 H27 F N2 O4 S | InChI=1S/C23H27FN2O4S/c1- 13(2)10-17(23(29)26-11-16 (24)21-20(26)18(27)12-30- 21)25-22(28)15-7-5-14(6-8 -15)19-4-3-9-31-19/h3-9,1 3,16-18,20-21,27H,10-12H2 ,1-2H3,(H,25,28)/t16-,17- ,18-,20+,21+/m0/s1; PPPDNJKXIHLWJW-DSVUQQCSSA-N |
CC(C)CC(C(=O)N1CC(C2C1C(CO2)O)F)NC(=O)c3 ccc(cc3)c4cccs4; CC(C)C[CH](NC(=O)c1ccc( cc1)c2sccc2)C(=O)N3C[CH](F)[CH]4OC[CH](O )[CH]34; CC(C)C[C@H](NC(=O)c1ccc(cc1)c2s ccc2)C(=O)N3C[C@H](F)[C@H]4OC[C@H](O)[C@ @H]34; CC(C)C[C@@H](C(=O)N1C[C@@H]([C@@H ]2[C@H]1[C@H](CO2)O)F)NC(=O)c3ccc(cc3)c4 cccs4 |
~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{S},6~{a}~{S})-6-fluoranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-thiophen-2-yl-benzamide |
| 23355 |  HKI ZINC000044361739 |
3 | C30 H31 Cl N6 O3 | InChI=1S/C30H31ClN6O3/c1- 4-39-28-16-25-23(15-26(28 )36-29(38)9-7-13-37(2)3)3 0(20(17-32)18-34-25)35-21 -10-11-27(24(31)14-21)40- 19-22-8-5-6-12-33-22/h5-6 ,8,10-12,14-16,18H,4,7,9, 13,19H2,1-3H3,(H,34,35)(H ,36,38); MIURWHKJMYMLCP-UHFFFAOYSA-N |
CCOc1cc2c(cc1NC(=O)CCCN(C)C)c(c(cn2)C#N) Nc3ccc(c(c3)Cl)OCc4ccccn4; CCOc1cc2ncc(C #N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(= O)CCCN(C)C; O=C(Nc4cc1c(ncc(C#N)c1Nc3ccc (OCc2ncccc2)c(Cl)c3)cc4OCC)CCCN(C)C |
N-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)butanamide; Neratinib (HKI-272), bound form |
| 23356 |  HKJ CHEMBL4516124 |
1 | C21 H21 F N6 O3 S | InChI=1S/C21H21FN6O3S/c1- 12-7-20(27-26-12)28-9-18( 32(29,30)15-10-31-11-15)1 6-4-6-19(25-21(16)28)24-1 3(2)17-5-3-14(22)8-23-17/ h3-9,13,15H,10-11H2,1-2H3 ,(H,24,25)(H,26,27)/t13-/ m0/s1; NNWRFTLSEJKLQI-ZDUSSCGKSA-N |
Cc1cc(n[nH]1)n2cc(c3c2nc(cc3)NC(C)c4ccc( cn4)F)S(=O)(=O)C5COC5; C[CH](Nc1ccc2c(n1 )n(cc2[S](=O)(=O)C3COC3)c4cc(C)[nH]n4)c5 ccc(F)cn5; C[C@H](Nc1ccc2c(n1)n(cc2[S](= O)(=O)C3COC3)c4cc(C)[nH]n4)c5ccc(F)cn5; Cc1cc(n[nH]1)n2cc(c3c2nc(cc3)N[C@@H](C)c 4ccc(cn4)F)S(=O)(=O)C5COC5; c2(NC(c1ccc( cn1)F)C)ccc3c(n2)n(cc3S(C4COC4)(=O)=O)c5 cc(C)nn5 |
N-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-[(oxetan-3-yl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-6-amine |
| 23357 |  HKK CHEMBL4476588 |
1 | C11 H13 Cl N2 O3 S | InChI=1S/C11H13ClN2O3S/c1 -18(15,16)14-10-6-9(7-13- 11(10)12)8-2-4-17-5-3-8/h 2,6-7,14H,3-5H2,1H3; PGVPPOVJVOILFT-UHFFFAOYSA-N |
CS(=O)(=O)Nc1cc(cnc1Cl)C2=CCOCC2; C[S](= O)(=O)Nc1cc(cnc1Cl)C2=CCOCC2 |
~{N}-[2-chloranyl-5-(3,6-dihydro-2~{H}-pyran-4-yl)pyridin-3-yl]methanesulfonamide |
| 23358 |  HKL |
3 | C34 H34 Fe N4 O3 | InChI=1S/C34H35N4O3.Fe/c1 -8-20-16(3)24-13-26-18(5) 22(10-11-31(40)41-7)33(37 -26)23-12-30(39)32-19(6)2 7(38-34(23)32)15-29-21(9- 2)17(4)25(36-29)14-28(20) 35-24;/h8,13-15,18,22H,1, 9-12H2,2-7H3,(H-,35,36,37 ,38,39);/q-1;+2/p-1/t18-, 22-;/m0./s1; IHBXBEKUKOKKKZ-COBSGTNCSA-M |
CCC1=C(C2=Cc3c(c(c4n3[Fe]56[N]2=C1C=C7N5 C8=C(CC(=O)C8=C7C)C9=[N]6C(=C4)[C@H]([C@ @H]9CCC(=O)OC)C)C)C=C)C; CCC1=C(C2=Cc3c( c(c4n3[Fe]56[N]2=C1C=C7N5C8=C(CC(=O)C8=C 7C)C9=[N]6C(=C4)C(C9CCC(=O)OC)C)C)C=C)C; CCC1=C(C)C2=Cc3n4[Fe][N@@]5C(=CC1=N2)C( =C6C(=O)CC(=C56)C7=NC(=Cc4c(C)c3C=C)[C@@ H](C)[C@@H]7CCC(=O)OC)C; CCC1=C(C)C2=Cc3 n4[Fe][N]5C(=CC1=N2)C(=C6C(=O)CC(=C56)C7 =NC(=Cc4c(C)c3C=C)[CH](C)[CH]7CCC(=O)OC) C |
Fe(III) pyropheophorbide-a methyl ester |
| 23359 |  HKM CHEMBL4648916 |
1 | C16 H12 N4 O S | InChI=1S/C16H12N4OS/c1-11 -10-22-16(19-11)20-15-14( 7-4-8-18-15)21-13-6-3-2-5 -12(13)9-17/h2-8,10H,1H3, (H,18,19,20); KPJJEXKLZAXHEE-UHFFFAOYSA-N |
Cc1csc(Nc2ncccc2Oc3ccccc3C#N)n1; Cc1csc( n1)Nc2c(cccn2)Oc3ccccc3C#N; c1cc(c(C#N)c c1)Oc2cccnc2Nc3nc(C)cs3 |
2-({2-[(4-methyl-1,3-thiazol-2-yl)amino]pyridin-3-yl}oxy)benzonitrile |
| 23360 |  HKN CHEMBL4435246 |
1 | C22 H24 N4 O4 S | InChI=1S/C22H24N4O4S/c1-1 6-24-21(15-26(16)14-17-6- 4-3-5-7-17)31(27,28)25-20 -12-19(13-23-22(20)29-2)1 8-8-10-30-11-9-18/h3-8,12 -13,15,25H,9-11,14H2,1-2H 3; HEYCQGPIBKDOSR-UHFFFAOYSA-N |
Cc1nc(cn1Cc2ccccc2)S(=O)(=O)Nc3cc(cnc3OC )C4=CCOCC4; COc1ncc(cc1N[S](=O)(=O)c2cn( Cc3ccccc3)c(C)n2)C4=CCOCC4 |
~{N}-[5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-pyridin-3-yl]-2-methyl-1-(phenylmethyl)imidazole-4-sulfonamide |
| 23361 |  HKO |
0 | C24 H40 N6 O9 S | InChI=1S/C24H40N6O9S/c1-2 8-21-18(32)23(37-16-8-24( 16,21)33)39-20-15(30-40(3 4,35)12-3-2-6-29-10-12)7- 14(27)19(17(20)31)38-22-1 3(26)5-4-11(9-25)36-22/h2 -3,6,10-11,13-23,28,30-33 H,4-5,7-9,25-27H2,1H3/t11 -,13+,14+,15+,16-,17+,18- ,19-,20+,21-,22+,23+,24-/ m0/s1; PLNNWXHFRHQFIG-QUYPYEIISA-N |
CN[CH]1[CH](O)[CH](O[CH]2C[C]12O)O[CH]3[ CH](C[CH](N)[CH](O[CH]4O[CH](CN)CC[CH]4N )[CH]3O)N[S](=O)(=O)c5cccnc5; CN[C@H]1[C @H](O)[C@H](O[C@H]2C[C@@]12O)O[C@@H]3[C@ @H](C[C@@H](N)[C@H](O[C@H]4O[C@H](CN)CC[ C@H]4N)[C@H]3O)N[S](=O)(=O)c5cccnc5; CNC 1C(C(OC2C1(C2)O)OC3C(CC(C(C3O)OC4C(CCC(O 4)CN)N)N)NS(=O)(=O)c5cccnc5)O; CN[C@H]1[ C@@H]([C@H](OC2[C@]1(C2)O)O[C@@H]3[C@@H] (C[C@H]([C@@H]([C@H]3O)O[C@@H]4[C@@H](CC [C@H](O4)CN)N)N)NS(=O)(=O)c5cccnc5)O |
N-[(1R,2R,3R,4S,5R)-4-[(2R,3R,6S)-6-(aminomethyl)-3-azanyl-oxan-2-yl]oxy-5-azanyl-2-[[(3S,4S,5S,6R)-5-(methylamino)-4,6-bis(oxidanyl)-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-3-oxidanyl-cyclohexyl]pyridine-3-sulfonamide |
| 23362 |  HKP CHEMBL5271804 |
1 | C24 H29 Cl2 N5 O2 | InChI=1S/C24H29Cl2N5O2/c1 -30-20-13-27-24(28-15-11- 17(25)21(32)18(26)12-15)2 9-22(20)31(16-8-4-5-9-16) 19(23(30)33)10-14-6-2-3-7 -14/h11-14,16,19,32H,2-10 H2,1H3,(H,27,28,29)/t19-/ m1/s1; AEZJZTFWCDAUDF-LJQANCHMSA-N |
CN1c2cnc(nc2N([C@@H](C1=O)CC3CCCC3)C4CCC C4)Nc5cc(c(c(c5)Cl)O)Cl; CN1C(=O)[C@@H]( CC2CCCC2)N(C3CCCC3)c4nc(Nc5cc(Cl)c(O)c(C l)c5)ncc14; c42c(N(C(C(CC1CCCC1)N2C3CCCC 3)=O)C)cnc(n4)Nc5cc(Cl)c(c(c5)Cl)O; CN1c 2cnc(nc2N(C(C1=O)CC3CCCC3)C4CCCC4)Nc5cc( c(c(c5)Cl)O)Cl; CN1C(=O)[CH](CC2CCCC2)N( C3CCCC3)c4nc(Nc5cc(Cl)c(O)c(Cl)c5)ncc14 |
(7R)-8-cyclopentyl-7-(cyclopentylmethyl)-2-[(3,5-dichloro-4-hydroxyphenyl)amino]-5-methyl-7,8-dihydropteridin-6(5H)-one |
| 23363 |  HKQ CHEMBL4555426 |
1 | C17 H13 Cl N2 O2 S | InChI=1S/C17H13ClN2O2S/c1 8-17-16(20-23(21,22)15-9- 5-2-6-10-15)11-14(12-19-1 7)13-7-3-1-4-8-13/h1-12,2 0H; BKSZOJANUXVKCU-UHFFFAOYSA-N |
Clc1ncc(cc1N[S](=O)(=O)c2ccccc2)c3ccccc3 ; c1ccc(cc1)c2cc(c(nc2)Cl)NS(=O)(=O)c3cc ccc3 |
~{N}-(2-chloranyl-5-phenyl-pyridin-3-yl)benzenesulfonamide |
| 23364 |  HKR CHEMBL5193996 ZINC000069900567 |
2 | C7 H10 N2 O2 | InChI=1S/C7H10N2O2/c1-2-4 -9-5-3-8-6(9)7(10)11/h3,5 H,2,4H2,1H3,(H,10,11); UYQIJWNHWBWSBU-UHFFFAOYSA-N |
CCCn1ccnc1C(=O)O; CCCn1ccnc1C(O)=O | 1-propylimidazole-2-carboxylic acid |
| 23365 |  HKS ZINC000005783976 |
1 | C12 H16 N2 O6 S | InChI=1S/C12H16N2O6S/c13- 6(11(17)18)1-5-2-8(15)10( 16)9(3-5)21-4-7(14)12(19) 20/h2-3,6-7,15-16H,1,4,13 -14H2,(H,17,18)(H,19,20)/ t6-,7+/m0/s1; SXISMOAILJWTID-NKWVEPMBSA-N |
c1c(cc(c(c1O)O)SCC(C(=O)O)N)CC(C(=O)O)N; N[CH](CSc1cc(C[CH](N)C(O)=O)cc(O)c1O)C( O)=O; N[C@H](CSc1cc(C[C@H](N)C(O)=O)cc(O )c1O)C(O)=O; C(O)(C(N)Cc1cc(SCC(N)C(O)=O )c(c(c1)O)O)=O; c1c(cc(c(c1O)O)SC[C@H](C (=O)O)N)C[C@@H](C(=O)O)N |
3-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-5-hydroxy-L-tyrosine; 5-cysteinyl-3,4-dihydroxyphenylalanine; 5-Cys-DOPA |
| 23366 |  HKT CHEMBL2079130 DB11739 ZINC000034842823 |
1 | C17 H16 F N3 O2 S | InChI=1S/C17H16FN3O2S/c1- 19-10-13-9-17(15-6-2-3-7- 16(15)18)21(12-13)24(22,2 3)14-5-4-8-20-11-14/h2-9, 11-12,19H,10H2,1H3; BFDBKMOZYNOTPK-UHFFFAOYSA-N |
CNCc1cc(n(c1)S(=O)(=O)c2cccnc2)c3ccccc3F ; CNCc1cn(c(c1)c2ccccc2F)[S](=O)(=O)c3cc cnc3 |
1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonyl-pyrrol-3-yl]-~{N}-methyl-methanamine; Vonoprazan |
| 23367 |  HKU CHEMBL5188886 ZINC000075852101 |
2 | C7 H10 N2 O2 | InChI=1S/C7H10N2O2/c1-5(2 )9-4-3-8-6(9)7(10)11/h3-5 H,1-2H3,(H,10,11); RZFBZKBGPJXOTM-UHFFFAOYSA-N |
CC(C)n1ccnc1C(=O)O; CC(C)n1ccnc1C(O)=O | 1-propan-2-ylimidazole-2-carboxylic acid |
| 23368 |  HKV |
1 | C5 H6 O4 | InChI=1S/C5H6O4/c6-3-4(7) 1-2-5(8)9/h3H,1-2H2,(H,8, 9); YHUFRVYVNKGICT-UHFFFAOYSA-N |
C(CC(=O)O)C(=O)C=O; O=CC(=O)CCC(=O)O; OC (=O)CCC(=O)C=O |
4,5-DIOXOPENTANOIC ACID |
| 23369 |  HKW |
3 | C42 H55 N6 O5 | InChI=1S/C42H54N6O5/c1-41 (2)30-16-11-13-18-32(30)4 6(5)36(41)20-8-6-9-21-37- 42(3,4)31-17-12-14-19-33( 31)48(37)23-15-7-10-22-38 (51)43-25-28-26-47(45-44- 28)27-29-34(49)24-35(50)4 0(53)39(29)52/h6,8-9,11-1 4,16-21,26,29,34-35,39-40 ,49-50,52-53H,7,10,15,22- 25,27H2,1-5H3/p+1/t29-,34 -,35-,39+,40+/m0/s1; PERJBOWNRMIYFC-ZXMFRAEJSA-O |
CN1c2ccccc2C(C)(C)C1=CC=CC=CC3=[N+](CCCC CC(=O)NCc4cn(C[CH]5[CH](O)C[CH](O)[CH](O )[CH]5O)nn4)c6ccccc6C3(C)C; CN1c2ccccc2C (C)(C)/C1=C\C=C\C=C\C3=[N+](CCCCCC(=O)NC c4cn(C[C@H]5[C@@H](O)C[C@H](O)[C@@H](O)[ C@@H]5O)nn4)c6ccccc6C3(C)C; CC1(c2ccccc2 [N+](=C1/C=C/C=C/C=C/3\C(c4ccccc4N3C)(C) C)CCCCCC(=O)NCc5cn(nn5)C[C@H]6[C@H](C[C@ @H]([C@H]([C@@H]6O)O)O)O)C; CC1(c2ccccc2 [N+](=C1C=CC=CC=C3C(c4ccccc4N3C)(C)C)CCC CCC(=O)NCc5cn(nn5)CC6C(CC(C(C6O)O)O)O)C |
6-[3,3-dimethyl-2-[(1~{E},3~{E},5~{E})-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]indol-1-ium-1-yl]-~{N}-[[1-[[(1~{S},2~{R},3~{R},4~{S},6~{S})-2,3,4,6-tetrakis(oxidanyl)cyclohexyl]methyl]-1,2,3-triazol-4-yl]methyl]hexanamide |
| 23370 |  HKX ZINC000584905773 |
4 | C18 H17 Br N4 O4 S | InChI=1S/C18H17BrN4O4S/c1 -22(28(26,27)14-8-3-2-4-9 -14)15-16(20)23(18(25)21- 17(15)24)11-12-6-5-7-13(1 9)10-12/h2-10H,11,20H2,1H 3,(H,21,24,25); PEHHUNVSTKGHKH-UHFFFAOYSA-N |
CN(C1=C(N(C(=O)NC1=O)Cc2cccc(c2)Br)N)S(= O)(=O)c3ccccc3; CN(C1=C(N)N(Cc2cccc(Br)c 2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3; O=C1NC (=O)N(C(=C1N(C)S(=O)(c2ccccc2)=O)N)Cc3cc (ccc3)Br |
N-[6-amino-1-(3-bromobenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]-N-methylbenzenesulfonamide |
| 23371 |  HKY ZINC000016698348 |
2 | C10 H11 N O2 | InChI=1S/C10H11NO2/c12-10 (13)8-1-2-9-6-11-4-3-7(9) 5-8/h1-2,5,11H,3-4,6H2,(H ,12,13); QEMYLDYQDFRTRT-UHFFFAOYSA-N |
OC(=O)c1ccc2CNCCc2c1; c1cc2c(cc1C(=O)O)C CNC2; O=C(O)c1ccc2c(c1)CCNC2 |
1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid |
| 23372 |  HKZ CHEMBL4554462 |
1 | C21 H16 Cl2 N2 O | InChI=1S/C21H16Cl2N2O/c1- 14-18(13-15-7-3-2-4-8-15) 24-21(19-11-6-12-26-19)25 (14)20-16(22)9-5-10-17(20 )23/h2-12H,13H2,1H3; YQPVLABIYDUDBN-UHFFFAOYSA-N |
Cc1n(c(nc1Cc2ccccc2)c3occc3)c4c(Cl)cccc4 Cl; Cc1c(nc(n1c2c(cccc2Cl)Cl)c3ccco3)Cc4 ccccc4 |
1-[2,6-bis(chloranyl)phenyl]-2-(furan-2-yl)-5-methyl-4-(phenylmethyl)imidazole |
| 23373 |  HL0 CHEMBL8799 ZINC000042764633 |
11 | C14 H25 N O3 | InChI=1S/C14H25NO3/c1-2-3 -4-5-6-7-8-9-13(16)15-12- 10-11-18-14(12)17/h12H,2- 11H2,1H3,(H,15,16)/t12-/m 0/s1; TZWZKDULKILUPV-LBPRGKRZSA-N |
CCCCCCCCCC(=O)NC1CCOC1=O; O=C1OCCC1NC(=O )CCCCCCCCC; CCCCCCCCCC(=O)N[CH]1CCOC1=O; CCCCCCCCCC(=O)N[C@H]1CCOC1=O |
N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide; N-decanoyl-L-homoserine lactone |
| 23374 |  HL1 CHEMBL3941804 |
2 | C21 H18 F3 N O3 | InChI=1S/C21H18F3NO3/c1-2 6-19-5-10-3-4-18-12(11(10 )8-20(19)27-2)7-17(25)21( 28-18)13-6-15(23)16(24)9- 14(13)22/h3-6,8-9,17,21H, 7,25H2,1-2H3/t17-,21+/m0/ s1; NXPAPTOHRVIGJL-LAUBAEHRSA-N |
COc1cc2ccc3c(c2cc1OC)CC(C(O3)c4cc(c(cc4F )F)F)N; COc1cc2ccc3c(c2cc1OC)C[C@@H]([C@ H](O3)c4cc(c(cc4F)F)F)N; COc1cc2ccc3O[CH ]([CH](N)Cc3c2cc1OC)c4cc(F)c(F)cc4F; COc 1cc2ccc3O[C@@H]([C@@H](N)Cc3c2cc1OC)c4cc (F)c(F)cc4F |
(2~{S},3~{R})-8,9-dimethoxy-3-[2,4,5-tris(fluoranyl)phenyl]-2,3-dihydro-1~{H}-benzo[f]chromen-2-amine |
| 23375 |  HL2 ZINC000001715387 |
0 | C6 H13 N O3 | InChI=1S/C6H13NO3/c1-3(2) 5(8)4(7)6(9)10/h3-5,8H,7H 2,1-2H3,(H,9,10)/t4-,5+/m 0/s1; ZAYJDMWJYCTABM-CRCLSJGQSA-N |
CC(C)[CH](O)[CH](N)C(O)=O; CC(C)[C@H]([C @@H](C(=O)O)N)O; CC(C)C(C(C(=O)O)N)O; CC (C)[C@@H](O)[C@H](N)C(O)=O; O=C(O)C(N)C( O)C(C)C |
(2S,3R)-2-amino-3-hydroxy-4-methylpentanoic acid; BETA-HYDROXYLEUCINE |
| 23376 |  HL3 |
2 | C8 H12 N2 O2 | InChI=1S/C8H12N2O2/c1-3-6 (2)10-5-4-9-7(10)8(11)12/ h4-6H,3H2,1-2H3,(H,11,12) /t6-/m1/s1; UXKUKTPAIPSEHC-ZCFIWIBFSA-N |
CC[C@@H](C)n1ccnc1C(=O)O; CC[CH](C)n1ccn c1C(O)=O; CCC(C)n1ccnc1C(=O)O; CC[C@@H]( C)n1ccnc1C(O)=O |
1-[(2~{R})-butan-2-yl]imidazole-2-carboxylic acid |
| 23377 |  HL4 CHEMBL207316 ZINC000004102230 |
11 | C8 H13 N O3 | InChI=1S/C8H13NO3/c1-2-3- 7(10)9-6-4-5-12-8(6)11/h6 H,2-5H2,1H3,(H,9,10)/t6-/ m0/s1; VFFNZZXXTGXBOG-LURJTMIESA-N |
CCCC(=O)N[C@H]1CCOC1=O; CCCC(=O)NC1CCOC1 =O; O=C1OCCC1NC(=O)CCC; CCCC(=O)N[CH]1CC OC1=O |
N-[(3S)-2-oxotetrahydrofuran-3-yl]butanamide; N-butyryl-L-homoserine lactone |
| 23378 |  HL5 |
2 | C6 H13 N O3 | InChI=1S/C6H13NO3/c1-4(3- 8)2-5(7)6(9)10/h4-5,8H,2- 3,7H2,1H3,(H,9,10)/t4-,5+ /m1/s1; SDCAQJCTUOFAKD-UHNVWZDZSA-N |
C[CH](CO)C[CH](N)C(O)=O; C[C@@H](CO)C[C@ H](N)C(O)=O; C[C@H](C[C@@H](C(=O)O)N)CO; CC(CC(C(=O)O)N)CO |
(2S,4R)-5-hydroxyleucine |
| 23379 |  HL6 CHEMBL1615000 ZINC000006655700 |
9 | C10 H17 N O3 | InChI=1S/C10H17NO3/c1-2-3 -4-5-9(12)11-8-6-7-14-10( 8)13/h8H,2-7H2,1H3,(H,11, 12)/t8-/m0/s1; ZJFKKPDLNLCPNP-QMMMGPOBSA-N |
CCCCCC(=O)NC1CCOC1=O; CCCCCC(=O)N[CH]1CC OC1=O; CCCCCC(=O)N[C@H]1CCOC1=O; O=C1OCC C1NC(=O)CCCCC |
N-[(3S)-2-oxotetrahydrofuran-3-yl]hexanamide; N-hexanoyl-L-homoserine lactone |
| 23380 |  HL7 CHEMBL4449381 |
1 | C37 H47 N5 O4 S | InChI=1S/C37H47N5O4S/c1-3 8-36(43)46-35-9-5-8-34(35 )37(26-40(2)25-28-6-3-4-7 -33(28)37)29-16-20-41(21- 17-29)22-27-23-42(24-27)3 0-10-12-31(13-11-30)47(44 ,45)32-14-18-39-19-15-32/ h3-4,6-7,10-15,18-19,27,2 9,34-35H,5,8-9,16-17,20-2 6H2,1-2H3,(H,38,43)/t34-, 35-,37-/m0/s1; RQQWEQZHCLJHSS-IWQNTTPNSA-N |
O=C(NC)OC1CCCC1C6(C2CCN(CC2)CC3CN(C3)c5c cc(S(=O)(c4ccncc4)=O)cc5)CN(Cc7c6cccc7)C ; CNC(=O)O[CH]1CCC[CH]1[C]2(CN(C)Cc3cccc c23)C4CCN(CC4)CC5CN(C5)c6ccc(cc6)[S](=O) (=O)c7ccncc7; CNC(=O)O[C@H]1CCC[C@@H]1[C @@]2(CN(C)Cc3ccccc23)C4CCN(CC4)CC5CN(C5) c6ccc(cc6)[S](=O)(=O)c7ccncc7; CNC(=O)OC 1CCCC1C2(CN(Cc3c2cccc3)C)C4CCN(CC4)CC5CN (C5)c6ccc(cc6)S(=O)(=O)c7ccncc7; CNC(=O) O[C@H]1CCC[C@@H]1[C@@]2(CN(Cc3c2cccc3)C) C4CCN(CC4)CC5CN(C5)c6ccc(cc6)S(=O)(=O)c7 ccncc7 |
(1S,2R)-2-[(4S)-2-methyl-4-{1-[(1-{4-[(pyridin-4-yl)sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinolin-4-yl]cyclopentyl methylcarbamate |
| 23381 |  HL8 CHEMBL4549748 |
2 | C19 H13 Cl3 F3 N3 O3 | InChI=1S/C19H13Cl3F3N3O3/ c1-8-16(19(23,24)25)26-17 (12-4-5-13(21)31-12)28(8) 15-10(20)2-3-11(14(15)22) 27-6-9(7-27)18(29)30/h2-5 ,9H,6-7H2,1H3,(H,29,30); XHCGKVYORHHKEM-UHFFFAOYSA-N |
Cc1n(c(nc1C(F)(F)F)c2oc(Cl)cc2)c3c(Cl)cc c(N4CC(C4)C(O)=O)c3Cl; Cc1c(nc(n1c2c(ccc (c2Cl)N3CC(C3)C(=O)O)Cl)c4ccc(o4)Cl)C(F) (F)F |
1-[2,4-bis(chloranyl)-3-[2-(5-chloranylfuran-2-yl)-5-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]azetidine-3-carboxylic acid |
| 23382 |  HL9 |
15 | C20 H29 N5 O2 S | InChI=1S/C20H29N5O2S/c26- 18(4-2-1-3-17-19-16(13-28 -17)23-20(27)24-19)22-14- 7-11-25(12-8-14)15-5-9-21 -10-6-15/h5-6,9-10,14,16- 17,19H,1-4,7-8,11-13H2,(H ,22,26)(H2,23,24,27)/t16- ,17-,19-/m0/s1; GEHXEZPHNHPYOB-LNLFQRSKSA-N |
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)N C3CCN(CC3)c4ccncc4; c1cnccc1N2CCC(CC2)NC (=O)CCCCC3C4C(CS3)NC(=O)N4; O=C(CCCC[CH] 1SC[CH]2NC(=O)N[CH]12)NC3CCN(CC3)c4ccncc 4; c1cnccc1N2CCC(CC2)NC(=O)CCCC[C@H]3[C@ @H]4[C@H](CS3)NC(=O)N4 |
5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-(1-pyridin-4-ylpiperidin-4-yl)pentanamide |
| 23383 |  HLA |
1 | C9 H14 O7 | InChI=1S/C9H14O7/c1-9(8(1 2)13)15-3-5-7(16-9)6(11)4 (10)2-14-5/h4-7,10-11H,2- 3H2,1H3,(H,12,13)/t4-,5+, 6+,7-,9+/m0/s1; GZIKYMYHVAOMHR-SDBNBOCMSA-N |
C[C@]1(OC[C@H]2OC[C@H](O)[C@@H](O)[C@H]2 O1)C(O)=O; C[C]1(OC[CH]2OC[CH](O)[CH](O) [CH]2O1)C(O)=O; CC1(OCC2C(O1)C(C(CO2)O)O )C(=O)O; C[C@]1(OC[C@@H]2[C@H](O1)[C@@H] ([C@H](CO2)O)O)C(=O)O; C12OC(C)(C(=O)O)O CC1OCC(C2O)O |
1,5-anhydro-4,6-O-[(1R)-1-carboxyethylidene]-D-galactitol |
| 23384 |  HLB |
2 | C45 H65 N4 O5 | InChI=1S/C45H64N4O5/c1-44 (2)32-21-13-15-23-35(32)4 8(5)38(44)25-11-10-12-26- 39-45(3,4)33-22-14-16-24- 36(33)49(39)30-20-17-27-4 0(51)47-29-19-9-7-6-8-18- 28-46-34-31-37(50)42(53)4 3(54)41(34)52/h10-16,21-2 6,34,37,41-43,46,50,52-54 H,6-9,17-20,27-31H2,1-5H3 /p+1/t34-,37-,41+,42+,43+ /m1/s1; QVZIJCUKVKFUJR-XDYJFVOXSA-O |
CN1c2ccccc2C(C)(C)C1=CC=CC=CC3=[N+](CCCC C(=O)NCCCCCCCCN[C@@H]4C[C@@H](O)[C@H](O) [C@@H](O)[C@H]4O)c5ccccc5C3(C)C; CC1(c2c cccc2[N+](=C1C=CC=CC=C3C(c4ccccc4N3C)(C) C)CCCCC(=O)NCCCCCCCCN[C@@H]5C[C@H]([C@@H ]([C@H]([C@H]5O)O)O)O)C; CN1c2ccccc2C(C) (C)C1=CC=CC=CC3=[N+](CCCCC(=O)NCCCCCCCCN [CH]4C[CH](O)[CH](O)[CH](O)[CH]4O)c5cccc c5C3(C)C; CC1(c2ccccc2[N+](=C1C=CC=CC=C3 C(c4ccccc4N3C)(C)C)CCCCC(=O)NCCCCCCCCNC5 CC(C(C(C5O)O)O)O)C |
5-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]indol-1-ium-1-yl]-~{N}-[8-[[(1~{R},2~{S},3~{S},4~{S},5~{R})-2,3,4,5-tetrakis(oxidanyl)cyclohexyl]amino]octyl]pentanamide |
| 23385 |  HLC CHEMBL1615001 ZINC000064746265 |
4 | C14 H16 Cl N O4 | InChI=1S/C14H16ClNO4/c15- 10-3-5-11(6-4-10)19-8-1-2 -13(17)16-12-7-9-20-14(12 )18/h3-6,12H,1-2,7-9H2,(H ,16,17)/t12-/m0/s1; BKVYYPQMGSVOHB-LBPRGKRZSA-N |
c1cc(ccc1OCCCC(=O)N[C@H]2CCOC2=O)Cl; Clc 1ccc(OCCCC(=O)N[C@H]2CCOC2=O)cc1; O=C2OC CC2NC(=O)CCCOc1ccc(Cl)cc1; c1cc(ccc1OCCC C(=O)NC2CCOC2=O)Cl; Clc1ccc(OCCCC(=O)N[C H]2CCOC2=O)cc1 |
4-(4-chlorophenoxy)-N-[(3S)-2-oxotetrahydrofuran-3-yl]butanamide |
| 23386 |  HLD ZINC000000125011 |
3 | C7 H4 O6 | InChI=1S/C7H4O6/c8-3-1-4( 6(9)10)13-5(2-3)7(11)12/h 1-2H,(H,9,10)(H,11,12); PBAYDYUZOSNJGU-UHFFFAOYSA-N |
C1=C(OC(=CC1=O)C(=O)O)C(=O)O; OC(=O)C1=C C(=O)C=C(O1)C(O)=O; O=C1C=C(OC(C(=O)O)=C 1)C(=O)O |
4-oxo-4H-pyran-2,6-dicarboxylic acid |
| 23387 |  HLE DB07900 ZINC000006706634 |
2 | C8 H15 N O4 | InChI=1S/C8H15NO4/c1-5(2) 3-6(4-10)7(11)8(12)9-13/h 4-7,11,13H,3H2,1-2H3,(H,9 ,12)/t6-,7-/m0/s1; YVDHZNIQWHUORH-BQBZGAKWSA-N |
CC(C)CC(C=O)C(C(=O)NO)O; CC(C)C[C@@H](C= O)[C@@H](C(=O)NO)O; O=C(NO)C(O)C(C=O)CC( C)C; CC(C)C[CH](C=O)[CH](O)C(=O)NO; CC(C )C[C@@H](C=O)[C@H](O)C(=O)NO |
3-FORMYL-2-HYDROXY-5-METHYL-HEXANOIC ACID HYDROXYAMIDE |
| 23388 |  HLF CHEMBL5200807 |
1 | C8 H10 N2 O2 | InChI=1S/C8H10N2O2/c1-2-3 -5-10-6-4-9-7(10)8(11)12/ h2,4,6H,1,3,5H2,(H,11,12); CCCXBVCIZGOYTQ-UHFFFAOYSA-N |
OC(=O)c1nccn1CCC=C; C=CCCn1ccnc1C(=O)O | 1-but-3-enylimidazole-2-carboxylic acid |
| 23389 |  HLG CHEMBL176800 ZINC000001532698 |
1 | C9 H21 N3 O | InChI=1S/C9H21N3O/c1-9(13 )12-8-4-7-11-6-3-2-5-10/h 11H,2-8,10H2,1H3,(H,12,13 ); MQTAVJHICJWXBR-UHFFFAOYSA-N |
CC(=O)NCCCNCCCCN; CC(NCCCNCCCCN)=O | N-{3-[(4-aminobutyl)amino]propyl}acetamide |
| 23390 |  HLH CHEMBL527817 ZINC000048307275 |
1 | C16 H21 N O | InChI=1S/C16H21NO/c1-2-3- 4-5-6-9-13-12-16(18)14-10 -7-8-11-15(14)17-13/h7-8, 10-12H,2-6,9H2,1H3,(H,17, 18); UYRHHBXYXSYGHA-UHFFFAOYSA-N |
CCCCCCCC1=CC(=O)c2ccccc2N1 | 2-heptyl-1~{H}-quinolin-4-one |
| 23391 |  HLI CHEMBL2046916 ZINC000084654997 |
1 | C20 H19 Cl N5 O5 P | InChI=1S/C20H19ClN5O5P/c1 -22-20-24-17-16(19(27)25- 20)26(10-11-31-14-6-4-13( 21)5-7-14)18(23-17)12-2-8 -15(9-3-12)32(28,29)30/h2 -9H,10-11H2,1H3,(H2,28,29 ,30)(H2,22,24,25,27); MCYZBWKMUOPJOU-UHFFFAOYSA-N |
CNC1=Nc2c(n(c(n2)c3ccc(cc3)P(=O)(O)O)CCO c4ccc(cc4)Cl)C(=O)N1; CNC1=Nc2nc(n(CCOc3 ccc(Cl)cc3)c2C(=O)N1)c4ccc(cc4)[P](O)(O) =O; O=P(O)(O)c1ccc(cc1)c3nc2N=C(NC(=O)c2 n3CCOc4ccc(Cl)cc4)NC |
(4-{7-[2-(4-chlorophenoxy)ethyl]-2-(methylamino)-6-oxo-6,7-dihydro-1H-purin-8-yl}phenyl)phosphonic acid |
| 23392 |  HLJ |
2 | C25 H22 Cl2 F N5 O | InChI=1S/C25H22Cl2FN5O/c1 -15-20(4-6-23(28)31-15)18 -9-17(14-33-8-7-32(2)25(3 3)29)10-19(12-18)24(34)30 -13-16-3-5-21(26)22(27)11 -16/h3-12,29H,13-14H2,1-2 H3,(H,30,34)/b29-25+; ZPVQIJIWGMKMQN-XLVZBRSZSA-N |
Cc1c(ccc(n1)F)c2cc(cc(c2)C(=O)NCc3ccc(c( c3)Cl)Cl)CN4C=CN(C4=N)C; CN1C=CN(Cc2cc(c c(c2)c3ccc(F)nc3C)C(=O)NCc4ccc(Cl)c(Cl)c 4)C1=N; [H]/N=C/1\N(C=CN1Cc2cc(cc(c2)C(= O)NCc3ccc(c(c3)Cl)Cl)c4ccc(nc4C)F)C; N(C c1cc(c(cc1)Cl)Cl)C(=O)c4cc(c2c(C)nc(cc2) F)cc(CN3\C(=N)N(C)C=C3)c4 |
N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methylpyridin-3-yl)-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}benzamide |
| 23393 |  HLK |
2 | C13 H11 F4 N3 | InChI=1S/C13H11F4N3/c14-9 -3-1-8(2-4-9)7-19-10-5-11 (13(15,16)17)20-12(18)6-1 0/h1-6H,7H2,(H3,18,19,20); NVURBNAAKDVJHE-UHFFFAOYSA-N |
c1cc(ccc1CNc2cc(nc(c2)N)C(F)(F)F)F; Nc1c c(NCc2ccc(F)cc2)cc(n1)C(F)(F)F |
~{N}4-[(4-fluorophenyl)methyl]-6-(trifluoromethyl)pyridine-2,4-diamine |
| 23394 |  HLL CHEMBL5186837 |
1 | C8 H9 N5 O2 | InChI=1S/C8H9N5O2/c14-8(1 5)7-9-1-3-12(7)5-6-13-4-2 -10-11-13/h1-4H,5-6H2,(H, 14,15); BICABFBIPKZSEC-UHFFFAOYSA-N |
c1cn(c(n1)C(=O)O)CCn2ccnn2; OC(=O)c1nccn 1CCn2ccnn2 |
1-[2-(1,2,3-triazol-1-yl)ethyl]imidazole-2-carboxylic acid |
| 23395 |  HLM |
2 | C19 H21 Cl N4 O | InChI=1S/C19H21ClN4O/c1-1 3(15-5-3-7-17(20)11-15)24 -18(25)16-6-2-4-14(10-16) 12-23-19-21-8-9-22-19/h2- 7,10-11,13H,8-9,12H2,1H3, (H,24,25)(H2,21,22,23)/t1 3-/m0/s1; ZHGJIKXLESXIHK-ZDUSSCGKSA-N |
c2(cc(C(=O)NC(C)c1cccc(c1)Cl)ccc2)CNC3=N CCN3; C[CH](NC(=O)c1cccc(CNC2=NCCN2)c1)c 3cccc(Cl)c3; C[C@@H](c1cccc(c1)Cl)NC(=O) c2cccc(c2)CNC3=NCCN3; C[C@H](NC(=O)c1ccc c(CNC2=NCCN2)c1)c3cccc(Cl)c3; CC(c1cccc( c1)Cl)NC(=O)c2cccc(c2)CNC3=NCCN3 |
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-{[(4,5-dihydro-1H-imidazol-2-yl)amino]methyl}benzamide |
| 23396 |  HLN ZINC000098208994 |
3 | C16 H21 O3 P | InChI=1S/C16H21O3P/c1-2-3 -4-7-12-20(17,18)19-16-11 -10-14-8-5-6-9-15(14)13-1 6/h5-6,8-11,13H,2-4,7,12H 2,1H3,(H,17,18); UBECMGZHZQOIIW-UHFFFAOYSA-N |
CCCCCCP(=O)(O)Oc1ccc2ccccc2c1; CCCCCC[P] (O)(=O)Oc1ccc2ccccc2c1; O=P(O)(Oc2ccc1c( cccc1)c2)CCCCCC |
hexyl(naphthalen-2-yloxy)phosphinic acid |
| 23397 |  HLO CHEMBL1233344 |
7 | C15 H17 N5 O4 | InChI=1S/C15H15N5O4/c16-1 5(21)13-2-4-19(5-3-13)10- 24-11-20-6-1-12(8-17-22)7 -14(20)9-18-23/h1-9H,10-1 1H2,(H2-,16,21,22,23)/p+2; SODKCPHRJDOHMI-UHFFFAOYSA-P |
c1c[n+](ccc1C(=O)N)COC[n+]2ccc(cc2\C=N\O )\C=N\O; c1c[n+](ccc1C(=O)N)COC[n+]2ccc( cc2C=NO)C=NO; NC(=O)c1cc[n+](COC[n+]2ccc (C=NO)cc2C=NO)cc1; NC(=O)c1cc[n+](COC[n+ ]2ccc(\C=N\O)cc2\C=N\O)cc1; O=C(N)c1cc[n +](cc1)COC[n+]2ccc(cc2\C=N\O)\C=N\O |
1-[({2,4-BIS[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]-4-CARBAMOYLPYRIDINIUM |
| 23398 |  HLP CHEMBL5198324 ZINC000034925786 |
2 | C9 H8 N2 O3 | InChI=1S/C9H8N2O3/c12-9(1 3)8-2-1-7(14-8)5-11-4-3-1 0-6-11/h1-4,6H,5H2,(H,12, 13); NNJVURHBCVIUHK-UHFFFAOYSA-N |
c1cc(oc1Cn2ccnc2)C(=O)O; OC(=O)c1oc(Cn2c cnc2)cc1; n1(cncc1)Cc2ccc(C(=O)O)o2 |
5-[(1H-imidazol-1-yl)methyl]furan-2-carboxylic acid |
| 23399 |  HLQ CHEMBL5079116 |
1 | C15 H15 F4 N3 | InChI=1S/C15H15F4N3/c16-1 1-5-3-10(4-6-11)2-1-7-21- 12-8-13(15(17,18)19)22-14 (20)9-12/h3-6,8-9H,1-2,7H 2,(H3,20,21,22); AUZFKJZRALGBMB-UHFFFAOYSA-N |
Nc1cc(NCCCc2ccc(F)cc2)cc(n1)C(F)(F)F; c1 cc(ccc1CCCNc2cc(nc(c2)N)C(F)(F)F)F |
~{N}4-[3-(4-fluorophenyl)propyl]-6-(trifluoromethyl)pyridine-2,4-diamine |
| 23400 |  HLR ZINC000000161908 |
11 | C7 H6 N2 O | InChI=1S/C7H6N2O/c8-7-5-3 -1-2-4-6(5)10-9-7/h1-4H,( H2,8,9); NLMVYUBGWZWUGB-UHFFFAOYSA-N |
Nc1noc2ccccc12; n2oc1ccccc1c2N; c1ccc2c( c1)c(no2)N |
1,2-benzoxazol-3-amine |