Search Ligand
Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 27401 |  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 |
| 27402 |  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 |
| 27403 |  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 |
| 27404 |  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 |
| 27405 |  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 |
| 27406 |  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 |
| 27407 |  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 |
| 27408 |  HLR ZINC000000161908 |
15 | 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 |
| 27409 |  HLS CHEMBL5172311 |
2 | C20 H23 F N4 O3 | InChI=1S/C20H23FN4O3/c1-2 7-16-7-13(8-17(10-16)28-2 )11-24-19(26)14-3-4-18(21 )15(9-14)12-25-20-22-5-6- 23-20/h3-4,7-10H,5-6,11-1 2H2,1-2H3,(H,24,26)(H2,22 ,23,25); VDAMWMOTTUWVPR-UHFFFAOYSA-N |
N(C(=O)c1cc(c(F)cc1)CNC2=NCCN2)Cc3cc(cc( c3)OC)OC; COc1cc(cc(c1)OC)CNC(=O)c2ccc(c (c2)CNC3=NCCN3)F; COc1cc(CNC(=O)c2ccc(F) c(CNC3=NCCN3)c2)cc(OC)c1 |
3-{[(4,5-dihydro-1H-imidazol-2-yl)amino]methyl}-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide |
| 27410 |  HLT ZINC000008220828 |
16 | C2 H Br Cl F3 | InChI=1S/C2HBrClF3/c3-1(4 )2(5,6)7/h1H/t1-/m0/s1; BCQZXOMGPXTTIC-SFOWXEAESA-N |
[C@@H](C(F)(F)F)(Cl)Br; C(C(F)(F)F)(Cl)B r; BrC(Cl)C(F)(F)F; FC(F)(F)[C@H](Cl)Br; FC(F)(F)[CH](Cl)Br |
2-BROMO-2-CHLORO-1,1,1-TRIFLUOROETHANE |
| 27411 |  HLU DB02978 ZINC000001715386 |
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-WHFBIAKZSA-N |
CC(C)[CH](O)[CH](N)C(O)=O; CC(C)[C@@H]([ C@@H](C(=O)O)N)O; CC(C)[C@H](O)[C@H](N)C (O)=O; CC(C)C(C(C(=O)O)N)O; O=C(O)C(N)C( O)C(C)C |
BETA-HYDROXYLEUCINE |
| 27412 |  HLV CHEMBL5272748 ZINC000012360277 |
0 | C14 H13 N O2 | InChI=1S/C14H13NO2/c15-7- 8-16-10-5-6-14-12(9-10)11 -3-1-2-4-13(11)17-14/h1-6 ,9H,7-8,15H2; LFVBNMSDBXKNRO-UHFFFAOYSA-N |
c12cc(ccc1oc3c2cccc3)OCCN; c1ccc2c(c1)c3 cc(ccc3o2)OCCN; NCCOc1ccc2oc3ccccc3c2c1 |
2-[(dibenzo[b,d]furan-2-yl)oxy]ethan-1-amine |
| 27413 |  HLW CHEMBL3547108 ZINC000263621135 |
4 | C18 H20 Cl N5 | InChI=1S/C18H20ClN5/c19-1 6-5-1-3-15(13-16)4-2-8-20 -9-6-17-7-10-22-18(23-17) 24-12-11-21-14-24/h1,3,5, 7,10-14,20H,2,4,6,8-9H2; VPDCBONBBAYCIG-UHFFFAOYSA-N |
Clc1cccc(CCCNCCc2ccnc(n2)n3ccnc3)c1; c1c c(cc(c1)Cl)CCCNCCc2ccnc(n2)n3ccnc3; Clc1 cccc(c1)CCCNCCc2nc(ncc2)n3ccnc3 |
3-(3-chlorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine; N-2-(2-(1H-IMIDAZOL-1-YL)PYRIMIDIN-4-YL)ETHYL-3-(3-CHLOROPHENYL)PROPAN-1-AMINE |
| 27414 |  HLX ZINC000001672985 |
0 | C7 H15 N O2 | InChI=1S/C7H15NO2/c1-5(2) 3-4-6(8)7(9)10/h5-6H,3-4, 8H2,1-2H3,(H,9,10)/t6-/m0 /s1; FMUMEWVNYMUECA-LURJTMIESA-N |
CC(C)CC[C@@H](C(=O)O)N; CC(C)CC[C@H](N)C (O)=O; CC(C)CC[CH](N)C(O)=O; O=C(O)C(N)C CC(C)C; CC(C)CCC(C(=O)O)N |
5-methyl-L-norleucine |
| 27415 |  HLY |
0 | C12 H22 N2 O6 | InChI=1S/C12H22N2O6/c1-12 (20,7-10(16)17)6-9(15)14- 5-3-2-4-8(13)11(18)19/h8, 20H,2-7,13H2,1H3,(H,14,15 )(H,16,17)(H,18,19)/t8-,1 2+/m0/s1; AIRHRYXMAJQOFD-QPUJVOFHSA-N |
C[C@@](CC(=O)NCCCC[C@@H](C(=O)O)N)(CC(=O )O)O; C[C](O)(CC(O)=O)CC(=O)NCCCC[CH](N) C(O)=O; C[C@](O)(CC(O)=O)CC(=O)NCCCC[C@H ](N)C(O)=O; CC(CC(=O)NCCCCC(C(=O)O)N)(CC (=O)O)O |
(3~{R})-5-[[(5~{S})-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]amino]-3-methyl-3-oxidanyl-5-oxidanylidene-pentanoic acid |
| 27416 |  HLZ CHEMBL276832 DB01275 ZINC000012360535 |
9 | C8 H8 N4 | InChI=1S/C8H8N4/c9-11-8-7 -4-2-1-3-6(7)5-10-12-8/h1 -5H,9H2,(H,11,12); RPTUSVTUFVMDQK-UHFFFAOYSA-N |
NNc1nncc2ccccc12; n2nc(c1ccccc1c2)NN; c1 ccc2c(c1)cnnc2NN |
1-hydrazinophthalazine; Hydralazine; phthalazin-1-ylhydrazine |
| 27417 |  HM0 CHEMBL5181819 |
2 | C8 H10 N2 O2 | InChI=1S/C8H10N2O2/c11-8( 12)7-9-4-5-10(7)6-2-1-3-6 /h4-6H,1-3H2,(H,11,12); NZCLFPVXVQMPNV-UHFFFAOYSA-N |
c1cn(c(n1)C(=O)O)C2CCC2; OC(=O)c1nccn1C2 CCC2 |
1-cyclobutylimidazole-2-carboxylic acid |
| 27418 |  HM2 CHEMBL472879 DB07901 ZINC000000108774 |
1 | C18 H17 Cl N4 | InChI=1S/C18H17ClN4/c1-13 -16(19)18(21-12-10-14-7-3 -2-4-8-14)23-17(22-13)15- 9-5-6-11-20-15/h2-9,11H,1 0,12H2,1H3,(H,21,22,23); HIUOABSWQSUEGK-UHFFFAOYSA-N |
Clc1c(nc(nc1C)c2ncccc2)NCCc3ccccc3; Cc1n c(nc(NCCc2ccccc2)c1Cl)c3ccccn3; Cc1c(c(n c(n1)c2ccccn2)NCCc3ccccc3)Cl |
5-CHLORO-6-METHYL-N-(2-PHENYLETHYL)-2-PYRIDIN-2-YLPYRIMIDIN-4-AMINE |
| 27419 |  HM3 CHEMBL1738813 ZINC000004352706 |
2 | C6 H6 Cl N O | InChI=1S/C6H6ClNO/c7-5-1- 2-8-6(3-5)4-9/h1-3,9H,4H2; UEAIOHHGRGSGGJ-UHFFFAOYSA-N |
Clc1ccnc(c1)CO; OCc1cc(Cl)ccn1; c1cnc(cc 1Cl)CO |
(4-chloropyridin-2-yl)methanol; 4-chloro-2-hydroxymethylpyridine |
| 27420 |  HM4 CHEMBL327579 DB07902 ZINC000013521832 |
1 | C14 H16 N4 O3 S | InChI=1S/C14H16N4O3S/c1-1 4(2,3)21-13(20)17-9-5-4-6 -15-10(9)11(19)18-12-16-7 -8-22-12/h4-8H,1-3H3,(H,1 7,20)(H,16,18,19); QBMYJIFXSXKPFS-UHFFFAOYSA-N |
CC(C)(C)OC(=O)Nc1cccnc1C(=O)Nc2sccn2; O= C(c1ncccc1NC(=O)OC(C)(C)C)Nc2nccs2; CC(C )(C)OC(=O)Nc1cccnc1C(=O)Nc2nccs2 |
TERT-BUTYL {2-[(1,3-THIAZOL-2-YLAMINO)CARBONYL]PYRIDIN-3-YL}CARBAMATE |
| 27421 |  HM5 CHEMBL316308 DB07903 ZINC000013521848 |
1 | C14 H16 N4 O2 S | InChI=1S/C14H16N4O2S/c1-1 4(2,3)12(20)17-9-5-4-6-15 -10(9)11(19)18-13-16-7-8- 21-13/h4-8H,1-3H3,(H,17,2 0)(H,16,18,19); CAVCWRXFMNCBCM-UHFFFAOYSA-N |
CC(C)(C)C(=O)Nc1cccnc1C(=O)Nc2nccs2; CC( C)(C)C(=O)Nc1cccnc1C(=O)Nc2sccn2; O=C(c1 ncccc1NC(=O)C(C)(C)C)Nc2nccs2 |
3-[(2,2-DIMETHYLPROPANOYL)AMINO]-N-1,3-THIAZOL-2-YLPYRIDINE-2-CARBOXAMIDE |
| 27422 |  HM6 ZINC000095920651 |
4 | C10 H8 N4 O5 | InChI=1S/C10H8N4O5/c15-4- 5-3-14(13-12-5)6-1-7(9(16 )17)11-8(2-6)10(18)19/h1- 3,15H,4H2,(H,16,17)(H,18, 19); JVQVNGYGRNAVBP-UHFFFAOYSA-N |
O=C(O)c1nc(cc(c1)n2nnc(c2)CO)C(=O)O; c1c (cc(nc1C(=O)O)C(=O)O)n2cc(nn2)CO; OCc1cn (nn1)c2cc(nc(c2)C(O)=O)C(O)=O |
4-(4-(hydroxymethyl)-1h-1,2,3-triazol-1-yl)pyridine-2,6-dicarboxylic acid; HYDROXYMETHYLTRIAZOLE DIPICOLINIC ACID |
| 27423 |  HM7 ZINC000103544865 |
0 | C8 H10 N2 O3 S2 | InChI=1S/C8H10N2O3S2/c1-1 5-3-2-4-6(11)10-7(12)5(9- 4)8(13)14/h13-14H,2-3H2,1 H3,(H,10,11,12)/b8-5-; NCFKEOIXWQTKQL-YVMONPNESA-N |
CSCCC1=NC(=C(O)S)C(=O)N=C1O; O=C1N=C(O)C (=N\C1=C(/S)O)CCSC; CSCCC1=N/C(=C(/O)\S) /C(=O)N=C1O; CSCCC1=N\C(=C(O)/S)C(=O)N=C 1O |
3-methylthioethane-pyrazinedione |
| 27424 |  HM8 ZINC000098208996 |
0 | C7 H10 N2 O7 S2 | InChI=1S/C7H10N2O7S2/c1-2 (16-18(12,13)14)3(8)5-9-4 (7(11)17)6(10)15-5/h2-3,1 0H,8H2,1H3,(H,11,17)(H,12 ,13,14)/t2-,3+/m1/s1; ARRKNNQNBGDPEN-GBXIJSLDSA-N |
S=C(O)c1nc(oc1O)C(N)C(OS(=O)(=O)O)C; CC( C(c1nc(c(o1)O)C(=S)O)N)OS(=O)(=O)O; C[CH ](O[S](O)(=O)=O)[CH](N)c1oc(O)c(n1)C(O)= S; C[C@@H](O[S](O)(=O)=O)[C@H](N)c1oc(O) c(n1)C(O)=S; C[C@H]([C@@H](c1nc(c(o1)O)C (=S)O)N)OS(=O)(=O)O |
2-[(1S,2R)-1-amino-2-(sulfooxy)propyl]-5-hydroxy-1,3-oxazole-4-carbothioic O-acid |
| 27425 |  HM9 ZINC000098208997 |
0 | C9 H13 N5 O3 S | InChI=1S/C9H13N5O3S/c10-9 (11)12-3-1-2-4-6(15)14-7( 16)5(13-4)8(17)18/h1-3H2, (H,17,18)(H4,10,11,12)(H2 ,14,15,16); PSYKANVHSUDXBZ-UHFFFAOYSA-N |
C(Cc1c(nc(c(n1)C(=O)S)O)O)CNC(=N)N; O=C( S)c1nc(c(O)nc1O)CCCNC(=[N@H])N; NC(=N)NC CCc1nc(C(S)=O)c(O)nc1O |
6-(3-CARBAMIMIDAMIDOPROPYL)-3,5-DIHYDROXYPYRAZINE-2-CARBOTHIOIC S-ACID |
| 27426 |  HMA ZINC000003997604 |
0 | C3 H8 N2 O2 | InChI=1S/C3H8N2O2/c1-2(4) 3(6)5-7/h2,7H,4H2,1H3,(H, 5,6)/t2-/m0/s1; BAAQJFBTHFOHLY-REOHCLBHSA-N |
C[CH](N)C(=O)NO; O=C(NO)C(N)C; C[C@@H](C (=O)NO)N; CC(C(=O)NO)N; C[C@H](N)C(=O)NO |
HYDROXYAMINOALANINE |
| 27427 |  HMB ZINC000098208998 |
2 | C5 H10 O4 | InChI=1S/C5H10O4/c1-9-5(8 )3-2-4(6)7/h5,8H,2-3H2,1H 3,(H,6,7)/t5-/m0/s1; ONECVBBAMLSRPV-YFKPBYRVSA-N |
COC(CCC(=O)O)O; O=C(O)CCC(O)OC; CO[CH](O )CCC(O)=O; CO[C@H](O)CCC(O)=O |
(4S)-4-hydroxy-4-methoxybutanoic acid |
| 27428 |  HMC CHEMBL1233349 DB03092 |
12 | C7 H12 O5 | InChI=1S/C7H12O5/c8-2-3-1 -4(9)6(11)7(12)5(3)10/h1, 4-12H,2H2/t4-,5+,6-,7-/m0 /s1; PJPGMULJEYSZBS-VZFHVOOUSA-N |
C1=C(C(C(C(C1O)O)O)O)CO; OC1C(=CC(O)C(O) C1O)CO; C1=C([C@H]([C@@H]([C@H]([C@H]1O) O)O)O)CO; OCC1=C[CH](O)[CH](O)[CH](O)[CH ]1O; OCC1=C[C@H](O)[C@H](O)[C@@H](O)[C@@ H]1O |
5-HYDROXYMETHYL-CHONDURITOL |
| 27429 |  HMD DB02950 ZINC000100032696 |
2 | C11 H10 Br N5 O2 | InChI=1S/C11H10BrN5O2/c12 -6-3-5-4(7-10(19)17-11(13 )16-7)1-2-14-9(18)8(5)15- 6/h3-5H,1-2H2,(H,14,18)(H 2,13,17,19)/t4-,5-/m0/s1; QPCBNXNDVYOBIP-WHFBIAKZSA-N |
C1CNC(=O)C2=NC(=CC2C1C3=NC(=NC3=O)N)Br; NC1=NC(=O)C(=N1)[CH]2CCNC(=O)C3=NC(=C[CH ]23)Br; NC1=NC(=O)C(=N1)[C@H]2CCNC(=O)C3 =NC(=C[C@@H]23)Br; O=C1N=C(N=C1C3CCNC(=O )C2=NC(Br)=CC23)N |
4-(5-AMINO-4-OXO-4H-PYRAZOL-3-YL)-2-BROMO-4,5,6,7-TETRAHYDRO-3AH-PYRROLO[2,3-C]AZEPIN-8-ONE; HYMENIALDISINE |
| 27430 |  HME |
2 | C34 H36 Fe N4 O4 | InChI=1S/C34H38N4O4.Fe/c1 -7-21-19(5)31-32-20(6)22( 8-2)28(38-32)14-12-26-18( 4)24(10-16-30(41)42)34(36 -26)33-23(9-15-29(39)40)1 7(3)25(35-33)11-13-27(21) 37-31;/h11-14H,7-10,15-16 H2,1-6H3,(H4,35,36,37,38, 39,40,41,42);/q;+4/p-2/b1 3-11-,14-12-,25-11-,26-12 -,27-13-,28-14-,32-31-,34 -33-;; BSPLEMXAVNPTCC-BWTHIWHLSA-L |
CCc1c(c2c3[n+]4c(ccc5c(c(c6n5[Fe]47n2c1c cc8[n+]7c6C(=C8C)CCC(=O)O)CCC(=O)O)C)C(= C3C)CC)C; CCc1c(C)c2n3c1C=CC4=[N+]5C(=C6 N7C(=CC=C8C(=C(C)C2=[N+]8[Fe]357)CC)C(=C 6CCC(O)=O)C)C(=C4C)CCC(O)=O; O=C(O)CCC=8 C2=C1C(=C(C=3N1[Fe]57[N+]2=C(C=Cc6c(c(c( C4=[N+]5C(=CC=3)C(=C4C)CC)n67)C)CC)C=8C) C)CCC(=O)O; CCc1c(C)c2n3c1C=CC4=[N+]5C(= C6N7C(=CC=C8C(=C(C)C2=[N+]8[Fe@]357)CC)C (=C6CCC(O)=O)C)C(=C4C)CCC(O)=O |
PORPHYCENE CONTAINING FE |
| 27431 |  HMF ZINC000008075875 |
0 | C10 H13 N O2 | InChI=1S/C10H13NO2/c11-9( 10(12)13)7-6-8-4-2-1-3-5- 8/h1-5,9H,6-7,11H2,(H,12, 13)/t9-/m1/s1; JTTHKOPSMAVJFE-SECBINFHSA-N |
c1ccc(cc1)CCC(C(=O)O)N; c1ccc(cc1)CC[C@H ](C(=O)O)N; N[CH](CCc1ccccc1)C(O)=O; N[C @H](CCc1ccccc1)C(O)=O; O=C(O)C(N)CCc1ccc cc1 |
2-AMINO-4-PHENYL-BUTYRIC ACID; D-BETA-HOMOPHENYLALANINE |
| 27432 |  HMG DB03169 |
31 | C27 H39 N7 O20 P3 S | InChI=1S/C27H44N7O20P3S/c 1-26(2,21(40)24(41)30-5-4 -15(35)29-6-7-58-17(38)9- 27(3,42)8-16(36)37)11-51- 57(48,49)54-56(46,47)50-1 0-14-20(53-55(43,44)45)19 (39)25(52-14)34-13-33-18- 22(28)31-12-32-23(18)34/h 12-14,19-21,25,39-40,42H, 4-11H2,1-3H3,(H,29,35)(H, 30,41)(H,36,37)(H,46,47)( H,48,49)(H2,28,31,32)(H2, 43,44,45)/p-5/t14-,19-,20 -,21+,25-,27+/m1/s1; CABVTRNMFUVUDM-VRHQGPGLSA-I |
C[C@](CC(=O)[O-])(CC(=O)SCCNC(=O)CCNC(=O )[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-]) OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2n cnc3N)O)OP(=O)([O-])[O-])O)O; C[C@](O)(C C([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O )C(C)(C)CO[P]([O-])(=O)O[P]([O-])(=O)OC[ C@H]1O[C@H]([C@H](O)[C@@H]1O[P]([O-])([O -])=O)n2cnc3c(N)ncnc23; C[C](O)(CC([O-]) =O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C) CO[P]([O-])(=O)O[P]([O-])(=O)OC[CH]1O[CH ]([CH](O)[CH]1O[P]([O-])([O-])=O)n2cnc3c (N)ncnc23; [O-]C(=O)CC(O)(C)CC(=O)SCCNC( =O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O -])(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP( [O-])([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( C)(CC(=O)[O-])O)O |
3-HYDROXY-3-METHYLGLUTARYL-COENZYME A; (S)-HMG-COA |
| 27433 |  HMH CHEMBL1233354 DB02022 ZINC000000895559 |
18 | C6 H9 N3 O | InChI=1S/C6H9N3O/c1-4-8-2 -5(3-10)6(7)9-4/h2,10H,3H 2,1H3,(H2,7,8,9); VUTBELPREDJDDH-UHFFFAOYSA-N |
n1c(N)c(cnc1C)CO; Cc1ncc(c(n1)N)CO; Cc1n cc(CO)c(N)n1 |
4-AMINO-5-HYDROXYMETHYL-2-METHYLPYRIMIDINE |
| 27434 |  HMI DB02326 ZINC000003870806 |
0 | C7 H13 N O4 | InChI=1S/C7H13NO4/c1-4(2) 3-5(7(10)11)6(9)8-12/h4-5 ,12H,3H2,1-2H3,(H,8,9)(H, 10,11)/t5-/m1/s1; CINIOMOBGSHXRK-RXMQYKEDSA-N |
CC(C)CC(C(=O)NO)C(=O)O; CC(C)C[C@@H](C(O )=O)C(=O)NO; CC(C)C[C@H](C(=O)NO)C(=O)O; CC(C)C[CH](C(O)=O)C(=O)NO; O=C(NO)C(C(= O)O)CC(C)C |
2-HYDROXYCARBAMOYL-4-METHYL-PENTANOIC ACID |
| 27435 |  HMJ |
0 | C16 H17 N O2 | InChI=1S/C16H17NO2/c1-17( 2)9-10-18-12-7-8-16-14(11 -12)13-5-3-4-6-15(13)19-1 6/h3-8,11H,9-10H2,1-2H3; GQEGJXFTHBKSKR-UHFFFAOYSA-N |
CN(C)CCOc1ccc2c(c1)c3ccccc3o2; c1c(OCCN( C)C)ccc3c1c2c(cccc2)o3; CN(C)CCOc1ccc2oc 3ccccc3c2c1 |
2-[(dibenzo[b,d]furan-2-yl)oxy]-N,N-dimethylethan-1-amine |
| 27436 |  HMK ZINC000013509134 |
1 | C16 H12 O6 | InChI=1S/C16H12O6/c17-8-1 -2-9-11(3-8)19-6-16(18)10 -4-13-14(21-7-20-13)5-12( 10)22-15(9)16/h1-5,15,17- 18H,6-7H2/t15-,16+/m1/s1; GLMPLZUBQDAZEN-CVEARBPZSA-N |
O3c2cc1OCOc1cc2C4(O)C3c5ccc(O)cc5OC4; c1 cc2c(cc1O)OCC3(C2Oc4c3cc5c(c4)OCO5)O; c1 cc2c(cc1O)OC[C@]3([C@@H]2Oc4c3cc5c(c4)OC O5)O; Oc1ccc2[CH]3Oc4cc5OCOc5cc4[C]3(O)C Oc2c1; Oc1ccc2[C@H]3Oc4cc5OCOc5cc4[C@@]3 (O)COc2c1 |
(6AR,12AR)-6H-[1,3]DIOXOLO[5,6][1]BENZOFURO[3,2-C]CHROMENE-3,6A(12AH)-DIOL |
| 27437 |  HML CHEMBL5200419 ZINC000098214010 |
1 | C12 H9 F3 N2 O2 | InChI=1S/C12H9F3N2O2/c13- 12(14,15)9-3-1-8(2-4-9)7- 17-6-5-16-10(17)11(18)19/ h1-6H,7H2,(H,18,19); ZFSDMZSXZJAZHR-UHFFFAOYSA-N |
c1cc(ccc1Cn2ccnc2C(=O)O)C(F)(F)F; OC(=O) c1nccn1Cc2ccc(cc2)C(F)(F)F |
1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid |
| 27438 |  HMM |
0 | C8 H11 N3 O3 | InChI=1S/C8H11N3O3/c1-9-7 (13)10-4-2-3-6(5-12)11(10 )8(9)14/h2-3,6,12H,4-5H2, 1H3/t6-/m0/s1; YXLVIORYJGPOCZ-LURJTMIESA-N |
O=C1N(C(=O)N2N1C(C=CC2)CO)C; CN1C(=O)N2C C=C[C@H](N2C1=O)CO; CN1C(=O)N2CC=CC(N2C1 =O)CO; CN1C(=O)N2CC=C[C@@H](CO)N2C1=O; C N1C(=O)N2CC=C[CH](CO)N2C1=O |
5-HYDROXYMETHYL-2-METHYL-5,8-DIHYDRO-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-1,3-DIONE |
| 27439 |  HMN CHEMBL487061 ZINC000005884174 |
4 | C11 H21 N O9 | InChI=1S/C11H21NO9/c1-4(1 4)12-8(5(15)2-6(16)11(20) 21)10(19)9(18)7(17)3-13/h 5-10,13,15-19H,2-3H2,1H3, (H,12,14)(H,20,21)/t5-,6+ ,7+,8+,9+,10+/m0/s1; REORMAHRVILHOU-IHICSVBISA-N |
CC(=O)NC(C(CC(C(=O)O)O)O)C(C(C(CO)O)O)O; O=C(O)C(O)CC(O)C(NC(=O)C)C(O)C(O)C(O)CO ; CC(=O)N[CH]([CH](O)C[CH](O)C(O)=O)[CH] (O)[CH](O)[CH](O)CO; CC(=O)N[C@H]([C@H]( C[C@H](C(=O)O)O)O)[C@H]([C@@H]([C@@H](CO )O)O)O; CC(=O)N[C@H]([C@@H](O)C[C@@H](O) C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO |
2,4,6,7,8,9-HEXAHYDROXY-5-METHYLCARBOXAMIDO NONANOIC ACID |
| 27440 |  HMO CHEMBL453280 DB04202 ZINC000000968077 |
1 | C16 H12 O4 | InChI=1S/C16H12O4/c1-19-1 2-6-7-13-15(8-12)20-9-14( 16(13)18)10-2-4-11(17)5-3 -10/h2-9,17H,1H3; LNIQZRIHAMVRJA-UHFFFAOYSA-N |
COc1ccc2C(=O)C(=COc2c1)c3ccc(O)cc3; COc1 ccc2c(c1)OC=C(C2=O)c3ccc(cc3)O; O=C1c3c( OC=C1c2ccc(O)cc2)cc(OC)cc3 |
4'-HYDROXY-7-METHOXYISOFLAVONE; ISOFORMONONETIN |
| 27441 |  HMP DB02326 |
0 | C7 H13 N O4 | InChI=1/C7H13NO4/c1-4(2)3 -5(7(10)11)6(9)8-12/h4-5, 12H,3H2,1-2H3,(H,8,9)(H,1 0,11)/t5-/m1/s1/f/h8,10H; CINIOMOBGSHXRK-QZDMVKEYDK |
CC(C)CC(C(=O)NO)C(=O)O; CC(C)C[C@@H](C(O )=O)C(=O)NO; CC(C)C[C@H](C(=O)NO)C(=O)O; CC(C)C[CH](C(O)=O)C(=O)NO; O=C(NO)C(C(= O)O)CC(C)C |
1-HYDROXYAMINE-2-ISOBUTYLMALONIC ACID |
| 27442 |  HMQ ZINC000095921373 |
2 | C8 H8 O6 | InChI=1S/C8H8O6/c9-6-1-2- 8(12,14-13)5(3-6)4-7(10)1 1/h1-3,12-13H,4H2,(H,10,1 1)/t8-/m1/s1; WRLJTDRVSAMRQB-MRVPVSSYSA-N |
OO[C]1(O)C=CC(=O)C=C1CC(O)=O; OO[C@]1(O) C=CC(=O)C=C1CC(O)=O; C1=C[C@@](C(=CC1=O) CC(=O)O)(O)OO; C1=CC(C(=CC1=O)CC(=O)O)(O )OO; O=C(O)CC1=CC(=O)C=CC1(O)OO |
2-[(6R)-6-(dioxidanyl)-6-oxidanyl-3-oxidanylidene-cyclohexa-1,4-dien-1-yl]ethanoic acid |
| 27443 |  HMR |
0 | C7 H16 N4 O2 | InChI=1S/C7H16N4O2/c8-5(4 -6(12)13)2-1-3-11-7(9)10/ h5H,1-4,8H2,(H,12,13)(H4, 9,10,11)/t5-/m0/s1; VNWXCGKMEWXYBP-YFKPBYRVSA-N |
C(C[C@@H](CC(=O)O)N)CNC(=N)N; O=C(O)CC(N )CCCNC(=[N@H])N; N[CH](CCCNC(N)=N)CC(O)= O; C(CC(CC(=O)O)N)CNC(=N)N; N[C@@H](CCCN C(N)=N)CC(O)=O |
BETA-HOMOARGININE |
| 27444 |  HMS CHEMBL1233359 |
1 | C5 H11 O8 P | InChI=1S/C5H11O8P/c6-1-3( 7)5(9)4(8)2-13-14(10,11)1 2/h4-6,8-9H,1-2H2,(H2,10, 11,12)/t4-,5+/m0/s1; FNZLKVNUWIIPSJ-CRCLSJGQSA-N |
C([C@@H]([C@@H](C(=O)CO)O)O)OP(=O)(O)O; C(C(C(C(=O)CO)O)O)OP(=O)(O)O; OCC(=O)[CH ](O)[CH](O)CO[P](O)(O)=O; O=P(O)(O)OCC(O )C(O)C(=O)CO; OCC(=O)[C@@H](O)[C@@H](O)C O[P](O)(O)=O |
5-O-phosphono-L-ribulose |
| 27445 |  HMT CHEMBL46286 DB04865 ZINC000026011099 |
2 | C29 H39 N O9 | InChI=1S/C29H39NO9/c1-27( 2,33)8-5-10-29(34,16-23(3 1)36-4)26(32)39-25-22(35- 3)15-28-9-6-11-30(28)12-7 -18-13-20-21(38-17-37-20) 14-19(18)24(25)28/h13-15, 24-25,33-34H,5-12,16-17H2 ,1-4H3/t24-,25-,28+,29-/m 1/s1; HYFHYPWGAURHIV-JFIAXGOJSA-N |
CC(C)(CCCC(CC(=O)OC)(C(=O)OC1C2c3cc4c(cc 3CCN5C2(CCC5)C=C1OC)OCO4)O)O; O=C(OC)CC( O)(C(=O)OC5C(OC)=CC41N(CCC1)CCc3c(cc2OCO c2c3)C45)CCCC(O)(C)C; CC(C)(CCC[C@@](CC( =O)OC)(C(=O)O[C@H]1[C@H]2c3cc4c(cc3CC[N@ @]5[C@@]2(CCC5)C=C1OC)OCO4)O)O; COC(=O)C [C](O)(CCCC(C)(C)O)C(=O)O[CH]1[CH]2c3cc4 OCOc4cc3CCN5CCC[C]25C=C1OC; COC(=O)C[C@] (O)(CCCC(C)(C)O)C(=O)O[C@H]1[C@H]2c3cc4O COc4cc3CCN5CCC[C@]25C=C1OC |
(3beta)-O~3~-[(2R)-2,6-dihydroxy-2-(2-methoxy-2-oxoethyl)-6-methylheptanoyl]cephalotaxine; Homoharringtonine; Cephalotaxine; [3(R)]-4-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate |
| 27446 |  HMU CHEMBL1233360 ZINC000000114121 |
7 | C5 H6 N2 O3 | InChI=1S/C5H6N2O3/c8-2-3- 1-6-5(10)7-4(3)9/h1,8H,2H 2,(H2,6,7,9,10); JDBGXEHEIRGOBU-UHFFFAOYSA-N |
C1=C(C(=O)NC(=O)N1)CO; O=C1C(=CNC(=O)N1) CO; OCC1=CNC(=O)NC1=O |
5-HYDROXYMETHYL URACIL; 5-(HYDROXYMETHYL)PYRIMIDINE-2,4(1H,3H)-DIONE |
| 27447 |  HMV |
0 | C16 H18 N2 O | InChI=1S/C16H18N2O/c1-18( 2)9-10-19-12-7-8-16-14(11 -12)13-5-3-4-6-15(13)17-1 6/h3-8,11,17H,9-10H2,1-2H 3; IIXIJWXGDDCXBA-UHFFFAOYSA-N |
CN(C)CCOc1ccc2c(c1)c3ccccc3[nH]2; c1c(cc c3c1c2ccccc2n3)OCCN(C)C; CN(C)CCOc1ccc2[ nH]c3ccccc3c2c1 |
2-[(9H-carbazol-3-yl)oxy]-N,N-dimethylethan-1-amine |
| 27448 |  HMW |
1 | C25 H23 F3 N8 O2 | InChI=1S/C25H23F3N8O2/c1- 15-5-6-16(21(38)30-18-4-2 -3-17(12-18)25(26,27)28)1 1-20(15)31-22-32-23(35-9- 7-19(37)13-35)34-24(33-22 )36-10-8-29-14-36/h2-6,8, 10-12,14,19,37H,7,9,13H2, 1H3,(H,30,38)(H,31,32,33, 34)/t19-/m1/s1; IOGRLXUUAIVKHX-LJQANCHMSA-N |
Cc1ccc(cc1Nc2nc(nc(n2)n3ccnc3)N4CC[C@@H] (O)C4)C(=O)Nc5cccc(c5)C(F)(F)F; Cc1ccc(c c1Nc2nc(nc(n2)N3CC[C@H](C3)O)n4ccnc4)C(= O)Nc5cccc(c5)C(F)(F)F; Cc1ccc(cc1Nc2nc(n c(n2)n3ccnc3)N4CC[CH](O)C4)C(=O)Nc5cccc( c5)C(F)(F)F; Cc1ccc(cc1Nc2nc(nc(n2)N3CCC (C3)O)n4ccnc4)C(=O)Nc5cccc(c5)C(F)(F)F |
3-[[4-imidazol-1-yl-6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide |
| 27449 |  HMX CHEMBL501701 ZINC000003871091 |
2 | C12 H18 Cl N7 O | InChI=1S/C12H18ClN7O/c13- 8-10(20-5-3-1-2-4-6-20)18 -9(14)7(17-8)11(21)19-12( 15)16/h1-6H2,(H2,14,18)(H 4,15,16,19,21); RQQJJXVETXFINY-UHFFFAOYSA-N |
NC(N)=NC(=O)c1nc(Cl)c(nc1N)N2CCCCCC2; C1 CCCN(CC1)c2c(nc(c(n2)N)C(=O)N=C(N)N)Cl |
3-azanyl-5-(azepan-1-yl)-N-[bis(azanyl)methylidene]-6-chloranyl-pyrazine-2-carboxamide; HMA |
| 27450 |  HMY CHEMBL471474 DB07905 ZINC000253667891 |
2 | C19 H22 O8 | InChI=1S/C19H22O8/c1-9-4- 3-5-12(20)17(23)14(22)8-1 5-18(27-15)11-6-10(25-2)7 -13(21)16(11)19(24)26-9/h 3,5-7,9,14-15,17-18,21-23 H,4,8H2,1-2H3/t9-,14-,15+ ,17+,18+/m0/s1; SSNQAUBBJYCSMY-LWQPPDATSA-N |
COc1cc(O)c2C(=O)O[C@@H](C)C\C=C/C(=O)[C@ @H](O)[C@@H](O)C[C@H]3O[C@@H]3c2c1; CC1C C=CC(=O)C(C(CC2C(O2)c3cc(cc(c3C(=O)O1)O) OC)O)O; C[C@H]1CC=CC(=O)[C@H]([C@H](C[C@ @H]2[C@H](O2)c3cc(cc(c3C(=O)O1)O)OC)O)O; O=C3C=CCC(OC(=O)c1c(cc(OC)cc1O)C2OC2CC( O)C3O)C; COc1cc(O)c2C(=O)O[CH](C)CC=CC(= O)[CH](O)[CH](O)C[CH]3O[CH]3c2c1 |
(1aR,8S,13S,14S,15aR)-5,13,14-trihydroxy-3-methoxy-8-methyl-8,9,13,14,15,15a-hexahydro-6H-oxireno[k][2]benzoxacyclotetradecine-6,12(1aH)-dione; Hypothemycin |
| 27451 |  HMZ ZINC000001713897 |
2 | C11 H12 O5 | InChI=1S/C11H12O5/c1-16-7 -2-3-8(10(13)6-7)9(12)4-5 -11(14)15/h2-3,6,13H,4-5H 2,1H3,(H,14,15); MMMHZBODZRNHIN-UHFFFAOYSA-N |
O=C(c1ccc(OC)cc1O)CCC(=O)O; COc1ccc(C(=O )CCC(O)=O)c(O)c1; COc1ccc(c(c1)O)C(=O)CC C(=O)O |
4-(2-hydroxy-4-methoxyphenyl)-4-oxobutanoic acid |
| 27452 |  HN0 ZINC000098209000 |
0 | C19 H30 N5 O9 P | InChI=1S/C19H30N5O9P/c1-2 -3-4-5-12-10(6-15(26)33-1 2)21-19-22-17-16(18(27)23 -19)20-9-24(17)14-7-11(25 )13(32-14)8-31-34(28,29)3 0/h9-15,25-26H,2-8H2,1H3, (H2,28,29,30)(H2,21,22,23 ,27)/t10-,11-,12-,13+,14+ ,15+/m0/s1; ITRPVFNWIAAYPZ-PKCACUDHSA-N |
O=P(O)(O)OCC4OC(n1c2N=C(NC(=O)c2nc1)NC3C (OC(O)C3)CCCCC)CC4O; CCCCC[C@H]1[C@H](C[ C@@H](O1)O)NC2=Nc3c(ncn3[C@H]4C[C@@H]([C @H](O4)COP(=O)(O)O)O)C(=O)N2; CCCCCC1C(C C(O1)O)NC2=Nc3c(ncn3C4CC(C(O4)COP(=O)(O) O)O)C(=O)N2; CCCCC[CH]1O[CH](O)C[CH]1NC2 =Nc3n(cnc3C(=O)N2)[CH]4C[CH](O)[CH](CO[P ](O)(O)=O)O4; CCCCC[C@@H]1O[C@@H](O)C[C@ @H]1NC2=Nc3n(cnc3C(=O)N2)[C@H]4C[C@H](O) [C@@H](CO[P](O)(O)=O)O4 |
2'-deoxy-N-[(2S,3S,5R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]guanosine 5'-(dihydrogen phosphate) |
| 27453 |  HN1 ZINC000098209001 |
0 | C19 H30 N5 O9 P | InChI=1S/C19H30N5O9P/c1-2 -3-4-5-11(25)10-6-14(27)2 4-18(28)16-17(22-19(24)21 -10)23(9-20-16)15-7-12(26 )13(33-15)8-32-34(29,30)3 1/h9-15,25-27H,2-8H2,1H3, (H,21,22)(H2,29,30,31)/t1 0-,11-,12-,13+,14+,15+/m0 /s1; OOIOCUIVTIOESO-PKCACUDHSA-N |
CCCCCC(C1CC(N2C(=O)c3c(n(cn3)C4CC(C(O4)C OP(=O)(O)O)O)NC2=N1)O)O; CCCCC[CH](O)[CH ]1C[CH](O)N2C(=O)c3ncn([CH]4C[CH](O)[CH] (CO[P](O)(O)=O)O4)c3NC2=N1; CCCCC[C@H](O )[C@@H]1C[C@@H](O)N2C(=O)c3ncn([C@H]4C[C @H](O)[C@@H](CO[P](O)(O)=O)O4)c3NC2=N1; CCCCC[C@@H]([C@@H]1C[C@H](N2C(=O)c3c(n(c n3)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O) NC2=N1)O)O; O=P(O)(O)OCC4OC(n1cnc3c1NC2= NC(C(O)CCCCC)CC(O)N2C3=O)CC4O |
(6S,8R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-8-hydroxy-6-[(1S)-1-hydroxyhexyl]-4,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-one |
| 27454 |  HN2 ZINC000058633012 |
1 | C16 H21 N O4 | InChI=1S/C16H21NO4/c18-12 -7-6-11(17-9-14(20)16(21) 15(12)17)8-13(19)10-4-2-1 -3-5-10/h1-5,11-12,14-16, 18,20-21H,6-9H2/t11-,12-, 14-,15-,16-/m1/s1; HEBIMHSFXQMUTK-CCECPURYSA-N |
c1ccc(cc1)C(=O)C[C@H]2CC[C@H]([C@H]3[N@] 2C[C@H]([C@H]3O)O)O; O[C@@H]1CC[C@H](CC( =O)c2ccccc2)N3C[C@@H](O)[C@@H](O)[C@@H]1 3; c1ccc(cc1)C(=O)CC2CCC(C3N2CC(C3O)O)O; O[CH]1CC[CH](CC(=O)c2ccccc2)N3C[CH](O)[ CH](O)[CH]13; O=C(c1ccccc1)CC2N3C(C(O)CC 2)C(O)C(O)C3 |
1-phenyl-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone; (1S,2R,5R,8R,8aR)-5-[2'-oxo-2'-(phenyl)ethyl]-1,2,8-trihydroxy-indolizidine |
| 27455 |  HN3 ZINC000036422168 |
1 | C17 H23 N O4 | InChI=1S/C17H23NO4/c1-10- 2-4-11(5-3-10)14(20)8-12- 6-7-13(19)16-17(22)15(21) 9-18(12)16/h2-5,12-13,15- 17,19,21-22H,6-9H2,1H3/t1 2-,13-,15-,16-,17-/m1/s1; APAFVLSHHZZYGV-PVTMVUMOSA-N |
Cc1ccc(cc1)C(=O)C[CH]2CC[CH](O)[CH]3[CH] (O)[CH](O)CN23; Cc1ccc(cc1)C(=O)C[C@H]2C C[C@H]([C@H]3[N@]2C[C@H]([C@H]3O)O)O; O= C(c1ccc(cc1)C)CC2N3C(C(O)CC2)C(O)C(O)C3; Cc1ccc(cc1)C(=O)CC2CCC(C3N2CC(C3O)O)O; Cc1ccc(cc1)C(=O)C[C@H]2CC[C@@H](O)[C@@H] 3[C@H](O)[C@H](O)CN23 |
1-(4-methylphenyl)-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone; (1S,2R,5R,8R,8aR)-5-[2'-oxo-2'-(4-methylphenyl)ethyl]-1,2,8-trihydroxy-indolizidine |
| 27456 |  HN4 ZINC000058660318 |
1 | C20 H29 N O4 | InChI=1S/C20H29NO4/c1-20( 2,3)13-6-4-12(5-7-13)16(2 3)10-14-8-9-15(22)18-19(2 5)17(24)11-21(14)18/h4-7, 14-15,17-19,22,24-25H,8-1 1H2,1-3H3/t14-,15-,17-,18 -,19-/m1/s1; PKZGDTMZYSPKOW-POGZOPGASA-N |
O=C(c1ccc(cc1)C(C)(C)C)CC2N3C(C(O)CC2)C( O)C(O)C3; CC(C)(C)c1ccc(cc1)C(=O)CC2CCC( C3N2CC(C3O)O)O; CC(C)(C)c1ccc(cc1)C(=O)C [C@H]2CC[C@H]([C@H]3[N@]2C[C@H]([C@H]3O) O)O; CC(C)(C)c1ccc(cc1)C(=O)C[C@H]2CC[C@ @H](O)[C@@H]3[C@H](O)[C@H](O)CN23; CC(C) (C)c1ccc(cc1)C(=O)C[CH]2CC[CH](O)[CH]3[C H](O)[CH](O)CN23 |
1-(4-tert-butylphenyl)-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone; (1S,2R,5R,8R,8aR)-5-[2'-oxo-2'-(4-tert-butylphenyl)ethyl]-1,2,8-trihydroxy-indolizidine |
| 27457 |  HN5 ZINC000058660324 |
1 | C20 H31 N O3 | InChI=1S/C20H31NO3/c1-20( 2,3)14-7-4-13(5-8-14)6-9- 15-10-11-16(22)18-19(24)1 7(23)12-21(15)18/h4-5,7-8 ,15-19,22-24H,6,9-12H2,1- 3H3/t15-,16+,17+,18+,19+/ m0/s1; QXPSLCODOUKVQZ-UURKPOQGSA-N |
CC(C)(C)c1ccc(CC[CH]2CC[CH](O)[CH]3[CH]( O)[CH](O)CN23)cc1; CC(C)(C)c1ccc(cc1)CCC 2CCC(C3N2CC(C3O)O)O; CC(C)(C)c1ccc(cc1)C C[C@H]2CC[C@H]([C@H]3[N@]2C[C@H]([C@H]3O )O)O; CC(C)(C)c1ccc(CC[C@H]2CC[C@@H](O)[ C@@H]3[C@H](O)[C@H](O)CN23)cc1; OC1CCC(N 2C1C(O)C(O)C2)CCc3ccc(cc3)C(C)(C)C |
(1S,2R,5S,8R,8aR)-5-[2-(4-tert-butylphenyl)ethyl]octahydroindolizine-1,2,8-triol; (1S,2R,5S,8R,8aR)-5-[2'-(4-tert-butylphenyl)ethyl]-1,2,8-trihydroxy-indolizidine |
| 27458 |  HN6 ZINC000058633017 |
1 | C20 H31 N O3 | InChI=1S/C20H31NO3/c1-20( 2,3)14-7-4-13(5-8-14)6-9- 15-10-11-16(22)18-19(24)1 7(23)12-21(15)18/h4-5,7-8 ,15-19,22-24H,6,9-12H2,1- 3H3/t15-,16-,17-,18-,19-/ m1/s1; QXPSLCODOUKVQZ-FVVUREQNSA-N |
CC(C)(C)c1ccc(CC[CH]2CC[CH](O)[CH]3[CH]( O)[CH](O)CN23)cc1; CC(C)(C)c1ccc(cc1)CCC 2CCC(C3N2CC(C3O)O)O; CC(C)(C)c1ccc(cc1)C C[C@@H]2CC[C@H]([C@H]3[N@]2C[C@H]([C@H]3 O)O)O; CC(C)(C)c1ccc(CC[C@@H]2CC[C@@H](O )[C@@H]3[C@H](O)[C@H](O)CN23)cc1; OC1CCC (N2C1C(O)C(O)C2)CCc3ccc(cc3)C(C)(C)C |
(1S,2R,5R,8R,8aR)-5-[2-(4-tert-butylphenyl)ethyl]octahydroindolizine-1,2,8-triol; (1S,2R,5R,8R,8aR)-5-[2'-(4-tert-butylphenyl)ethyl]-1,2,8-trihydroxy-indolizidine |
| 27459 |  HN7 ZINC000038317951 |
1 | C20 H29 N O4 | InChI=1S/C20H29NO4/c1-20( 2,3)13-6-4-12(5-7-13)16(2 3)10-14-8-9-15(22)18-19(2 5)17(24)11-21(14)18/h4-7, 14-15,17-19,22,24-25H,8-1 1H2,1-3H3/t14-,15+,17+,18 +,19+/m0/s1; PKZGDTMZYSPKOW-ZPKKHLQPSA-N |
O=C(c1ccc(cc1)C(C)(C)C)CC2N3C(C(O)CC2)C( O)C(O)C3; CC(C)(C)c1ccc(cc1)C(=O)C[C@@H] 2CC[C@H]([C@H]3[N@]2C[C@H]([C@H]3O)O)O; CC(C)(C)c1ccc(cc1)C(=O)CC2CCC(C3N2CC(C3O )O)O; CC(C)(C)c1ccc(cc1)C(=O)C[CH]2CC[CH ](O)[CH]3[CH](O)[CH](O)CN23; CC(C)(C)c1c cc(cc1)C(=O)C[C@@H]2CC[C@@H](O)[C@@H]3[C @H](O)[C@H](O)CN23 |
1-(4-tert-butylphenyl)-2-[(1S,2R,5S,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone; (1S,2R,5S,8R,8aR)-5-[2'-oxo-2'-(4-tert-butylphenyl)ethyl]-1,2,8-trihydroxy-indolizidine |
| 27460 |  HN8 CHEMBL401114 ZINC000002004156 |
0 | C17 H19 N O4 | InChI=1S/C17H19NO4/c1-20- 11-2-3-17-12-6-14-13(21-9 -22-14)4-10(12)7-18(8-16( 17)19)15(17)5-11/h2-4,6,1 1,15-16,19H,5,7-9H2,1H3/t 11-,15+,16+,17+/m1/s1; YGPRSGKVLATIHT-HSHDSVGOSA-N |
COC1CC2C3(C=C1)c4cc5c(cc4CN2CC3O)OCO5; C O[C@H]1C[C@@H]2[N@@]3C[C@H](O)[C@@]2(C=C 1)c4cc5OCOc5cc4C3; CO[C@H]1C[C@H]2[C@]3( C=C1)c4cc5c(cc4CN2C[C@@H]3O)OCO5; CO[CH] 1C[CH]2[N]3C[CH](O)[C]2(C=C1)c4cc5OCOc5c c4C3 |
Haemanthamine; Haemanthamin; Natalensin; 3-Epicrinamine |
| 27461 |  HN9 CHEMBL165087 ZINC000027873512 |
4 | C11 H10 N2 O3 | InChI=1S/C11H10N2O3/c14-9 -3-1-8(2-4-9)7-13-6-5-12- 10(13)11(15)16/h1-6,14H,7 H2,(H,15,16); LLGCUNZOZLGRNP-UHFFFAOYSA-N |
c1cc(ccc1Cn2ccnc2C(=O)O)O; Oc1ccc(Cn2ccn c2C(O)=O)cc1 |
1-[(4-hydroxyphenyl)methyl]imidazole-2-carboxylic acid |
| 27462 |  HNA CHEMBL574060 DB03035 ZINC000035283738 |
1 | C14 H7 N O6 | InChI=1S/C14H7NO6/c16-8-3 -1-2-6-10(8)14(19)12-9(17 )5-4-7(15(20)21)11(12)13( 6)18/h1-5,16-17H; RIYCICFDXLNQPV-UHFFFAOYSA-N |
[O-][N+](=O)c3ccc(O)c2C(=O)c1c(cccc1O)C( =O)c23; Oc1cccc2C(=O)c3c(ccc(O)c3C(=O)c1 2)[N+]([O-])=O; c1cc2c(c(c1)O)C(=O)c3c(c cc(c3C2=O)[N+](=O)[O-])O |
1,8-DI-HYDROXY-4-NITRO-ANTHRAQUINONE |
| 27463 |  HNB |
0 | C9 H18 O2 | InChI=1S/C9H18O2/c1-2-3-4 -5-8-6-7-9(10)11-8/h8-10H ,2-7H2,1H3/t8-,9+/m1/s1; FAPYUVKMJWJMEH-BDAKNGLRSA-N |
CCCCCC1CCC(O1)O; OC1OC(CCCCC)CC1; CCCCC[ C@@H]1CC[C@H](O1)O; CCCCC[CH]1CC[CH](O)O 1; CCCCC[C@@H]1CC[C@@H](O)O1 |
(2S,5R)-5-pentyltetrahydrofuran-2-ol |
| 27464 |  HNC ZINC000058638573 |
0 | C12 H23 N O4 S | InChI=1S/C12H23NO4S/c1-2- 3-4-5-10(15)11(6-7-14)18- 8-9(13)12(16)17/h7,9-11,1 5H,2-6,8,13H2,1H3,(H,16,1 7)/t9-,10+,11-/m0/s1; SALPDUSHMTYYOH-AXFHLTTASA-N |
CCCCCC(C(CC=O)SCC(C(=O)O)N)O; CCCCC[CH]( O)[CH](CC=O)SC[CH](N)C(O)=O; CCCCC[C@@H] (O)[C@H](CC=O)SC[C@H](N)C(O)=O; O=C(O)C( N)CSC(C(O)CCCCC)CC=O; CCCCC[C@H]([C@H](C C=O)SC[C@@H](C(=O)O)N)O |
S-[(1S,2R)-2-hydroxy-1-(2-oxoethyl)heptyl]-L-cysteine; Cysteine covalently modified with 4-hydroxy-2-nonenal |
| 27465 |  HND ZINC000038522806 |
0 | C9 H20 O2 | InChI=1S/C9H20O2/c1-2-3-4 -6-9(11)7-5-8-10/h9-11H,2 -8H2,1H3/t9-/m0/s1; BBKPDHOKNRMWQN-VIFPVBQESA-N |
CCCCC[CH](O)CCCO; OCCCC(O)CCCCC; CCCCCC( CCCO)O; CCCCC[C@@H](CCCO)O; CCCCC[C@H](O )CCCO |
(4S)-nonane-1,4-diol |
| 27466 |  HNE ZINC000002020117 |
2 | C9 H16 O2 | InChI=1S/C9H16O2/c1-2-3-4 -6-9(11)7-5-8-10/h5,7-9,1 1H,2-4,6H2,1H3/b7-5+/t9-/ m1/s1; JVJFIQYAHPMBBX-VPIOIWJLSA-N |
CCCCCC(C=CC=O)O; O=C/C=C/C(O)CCCCC; CCCC C[C@H](C=CC=O)O; CCCCC[CH](O)C=CC=O; CCC CC[C@@H](O)/C=C/C=O |
(2E,4R)-4-HYDROXYNON-2-ENAL |
| 27467 |  HNF CHEMBL165314 ZINC000001687565 |
0 | C13 H9 N O3 | InChI=1S/C13H9NO3/c15-11- 2-4-13-9(7-11)5-8-6-10(14 (16)17)1-3-12(8)13/h1-4,6 -7,15H,5H2; VFTOHJFKIJLYKN-UHFFFAOYSA-N |
Oc1ccc2c(Cc3cc(ccc23)[N+]([O-])=O)c1; c1 cc-2c(cc1[N+](=O)[O-])Cc3c2ccc(c3)O |
7-nitro-9H-fluoren-2-ol; 2-hydroxy-7-nitrofluorene |
| 27468 |  HNG CHEMBL1235432 DB03304 ZINC000003869370 |
0 | C7 H9 N5 O | InChI=1S/C7H9N5O/c8-1-3-2 -10-5-4(3)6(13)12-7(9)11- 5/h2H,1,8H2,(H4,9,10,11,1 2,13); MEYMBLGOKYDGLZ-UHFFFAOYSA-N |
NCc1c[nH]c2NC(=NC(=O)c12)N; c1c(c2c([nH] 1)NC(=NC2=O)N)CN; N2=C(Nc1ncc(c1C2=O)CN) N |
2-amino-5-(aminomethyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one; PreQ1 |
| 27469 |  HNH ZINC000103545014 |
1 | C10 H12 N2 O | InChI=1S/C10H12N2O/c1-12- 6-2-3-9(12)8-4-5-10(13)11 -7-8/h3-5,7H,2,6H2,1H3,(H ,11,13); LWGKCPAYDQWMMS-UHFFFAOYSA-N |
n2cc(C1=CCCN1C)ccc2O; CN1CCC=C1c2ccc(O)n c2; CN1CCC=C1c2ccc(nc2)O |
5-(1-methyl-4,5-dihydro-1H-pyrrol-2-yl)pyridin-2-ol; 6-hydroxy-N-Methyl-myosmine |
| 27470 |  HNI |
92 | C34 H32 N4 Ni O4 | InChI=1S/C34H34N4O4.Ni/c1 -7-21-17(3)25-13-26-19(5) 23(9-11-33(39)40)31(37-26 )16-32-24(10-12-34(41)42) 20(6)28(38-32)15-30-22(8- 2)18(4)27(36-30)14-29(21) 35-25;/h7-8,13-16H,1-2,9- 12H2,3-6H3,(H4,35,36,37,3 8,39,40,41,42);/q;+2/p-2/ b25-13-,26-13-,27-14-,28- 15-,29-14-,30-15-,31-16-, 32-16-;; IJROJBFZULUEEG-RGGAHWMASA-L |
Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Ni] 36[N]7=C(C=C8N6C(=C5)C(=C8C=C)C)C(=C(C7= C2)C=C)C)C)CCC(=O)O; CC1=C(CCC(O)=O)C2=C c3n4[Ni][N]5C(=CC1=N2)C(=C(C=C)C5=CC6=NC (=Cc4c(C)c3CCC(O)=O)C(=C6C)C=C)C; CC1=C( CCC(O)=O)C2=Cc3n4[Ni][N@]5C(=CC1=N2)C(=C (C=C)C5=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C )C=C)C |
PROTOPORPHYRIN IX CONTAINING NI(II) |
| 27471 |  HNJ CHEMBL5592489 ZINC000005269294 |
1 | C17 H17 N3 O2 S | InChI=1S/C17H17N3O2S/c21- 23(22)16-10-4-1-7-13(16)1 7(19-23)18-14-8-2-3-9-15( 14)20-11-5-6-12-20/h1-4,7 -10H,5-6,11-12H2,(H,18,19 ); LONXCUOJVJLTIP-UHFFFAOYSA-N |
c1ccc2c(c1)C(=NS2(=O)=O)Nc3ccccc3N4CCCC4 ; C1CN(CC1)c2c(cccc2)NC=4c3c(cccc3)S(=O) (=O)N=4; O=[S]1(=O)N=C(Nc2ccccc2N3CCCC3) c4ccccc14 |
3-{[2-(pyrrolidin-1-yl)phenyl]amino}-1H-1lambda~6~,2-benzothiazole-1,1-dione; (3-Chloro-Phenyl)-acetic acid (S)-1-(2-tert-butoxycarbonylamino-acetyl)-pyrrolidin-2-ylmethyl ester |
| 27472 |  HNK ZINC000008622520 |
3 | C10 H14 N2 O | InChI=1S/C10H14N2O/c1-12- 6-2-3-9(12)8-4-5-10(13)11 -7-8/h4-5,7,9H,2-3,6H2,1H 3,(H,11,13)/t9-/m1/s1; ATRCOGLZUCICIV-SECBINFHSA-N |
CN1CCCC1c2ccc(nc2)O; CN1CCC[C@@H]1c2ccc( O)nc2; CN1CCC[CH]1c2ccc(O)nc2; C[N@]1CCC [C@@H]1c2ccc(nc2)O; n1cc(ccc1O)C2N(C)CCC 2 |
5-[(2R)-1-methylpyrrolidin-2-yl]pyridin-2-ol; 6-hydroxy-D-nicotine |
| 27473 |  HNL ZINC000008576195 |
6 | C10 H14 N2 O | InChI=1S/C10H14N2O/c1-12- 6-2-3-9(12)8-4-5-10(13)11 -7-8/h4-5,7,9H,2-3,6H2,1H 3,(H,11,13)/t9-/m0/s1; ATRCOGLZUCICIV-VIFPVBQESA-N |
CN1CCCC1c2ccc(nc2)O; CN1CCC[CH]1c2ccc(O) nc2; CN1CCC[C@H]1c2ccc(O)nc2; C[N@@]1CCC [C@H]1c2ccc(nc2)O; n1cc(ccc1O)C2N(C)CCC2 |
5-[(2S)-1-methylpyrrolidin-2-yl]pyridin-2-ol; 6-hydroxy-L-nicotine |
| 27474 |  HNM ZINC000008576216 |
3 | C10 H14 N2 O2 | InChI=1S/C10H14N2O2/c1-11 -6-2-3-9(13)8-4-5-10(14)1 2-7-8/h4-5,7,11H,2-3,6H2, 1H3,(H,12,14); UMLOUOBDBGOHHR-UHFFFAOYSA-N |
CNCCCC(=O)c1ccc(O)nc1; CNCCCC(=O)c1ccc(n c1)O; O=C(c1cnc(O)cc1)CCCNC |
1-(6-hydroxypyridin-3-yl)-4-(methylamino)butan-1-one |
| 27475 |  HNN |
8 | C34 H36 Mn N4 O4 | InChI=1S/C34H38N4O4.Mn/c1 -7-21-19(5)31-32-20(6)22( 8-2)28(38-32)14-12-26-18( 4)24(10-16-30(41)42)34(36 -26)33-23(9-15-29(39)40)1 7(3)25(35-33)11-13-27(21) 37-31;/h11-14H,7-10,15-16 H2,1-6H3,(H4,35,36,37,38, 39,40,41,42);/q;+4/p-2/b1 3-11-,14-12-,25-11-,26-12 -,27-13-,28-14-,32-31-,34 -33-;; YIZMGGNKFAWJJG-BWTHIWHLSA-L |
O=C(O)CCC=7C1=C3C(=C(C=2C=Cc6c(c(c5C8=[N +]4C(=CC=C(N1[Mn]4([N+]=23)n56)C=7C)C(=C 8C)CC)C)CC)C)CCC(=O)O; CCc1c(C)c2n3c1C=C C4=[N@+]5C(=C6[N@]7C(=CC=C8C(=C(C)C2=[N@ +]8[Mn@@]357)CC)C(=C6CCC(O)=O)C)C(=C4C)C CC(O)=O; CCc1c(c2c3[n+]4c(ccc5c(c(c6n5[M n]47n2c1ccc8[n+]7c6C(=C8C)CCC(=O)O)CCC(= O)O)C)C(=C3C)CC)C; CCc1c(C)c2n3c1C=CC4=[ N+]5C(=C6[N]7C(=CC=C8C(=C(C)C2=[N+]8[Mn] 357)CC)C(=C6CCC(O)=O)C)C(=C4C)CCC(O)=O; CCc1c(c2c3[n+]4c(ccc5c(c(c6n5[Mn@@]47n2c 1ccc8[n+]7c6C(=C8C)CCC(=O)O)CCC(=O)O)C)C (=C3C)CC)C |
PORPHYCENE CONTAINING MN |
| 27476 |  HNO |
0 | C12 H13 Cl2 N3 | InChI=1S/C12H13Cl2N3/c1-1 2(2,3)17-11-6-15-9-4-7(13 )8(14)5-10(9)16-11/h4-6H, 1-3H3,(H,16,17); QYEPFRWKAAVUOP-UHFFFAOYSA-N |
CC(C)(C)Nc1cnc2cc(Cl)c(Cl)cc2n1; CC(C)(C )Nc1cnc2cc(c(cc2n1)Cl)Cl |
N-tert-butyl-6,7-bis(chloranyl)quinoxalin-2-amine |
| 27477 |  HNP CHEMBL323799 DB02493 |
0 | C7 H11 N2 O9 P | InChI=1/C7H11N2O9P/c10-3- 2(1-17-19(14,15)16)18-7(4 (3)11)5(12)8-6(13)9-7/h2- 4,10-11H,1H2,(H2,14,15,16 )(H2,8,9,12,13)/t2-,3-,4- ,7+/m1/s1/f/h8-9,14-15H; HVXIMXHBUJADCC-CAELUUMSDL |
O[CH]1[CH](O)[C]2(NC(=O)NC2=O)O[CH]1CO[P ](O)(O)=O; C([C@@H]1[C@H]([C@H]([C@]2(O1 )C(=O)NC(=O)N2)O)O)OP(=O)(O)O; O[C@H]1[C @@H](O)[C@]2(NC(=O)NC2=O)O[C@@H]1CO[P](O )(O)=O; O=C2NC(=O)NC21OC(C(O)C1O)COP(=O) (O)O; C(C1C(C(C2(O1)C(=O)NC(=O)N2)O)O)OP (=O)(O)O |
HYDANTOCIDIN-5'-MONOPHOSPHATE |
| 27478 |  HNQ CHEMBL1454910 DB01422 ZINC000015831592 |
3 | C9 H6 N2 O3 | InChI=1S/C9H6N2O3/c12-8-4 -3-7(11(13)14)6-2-1-5-10- 9(6)8/h1-5,12H; RJIWZDNTCBHXAL-UHFFFAOYSA-N |
c1cc2c(ccc(c2nc1)O)[N+](=O)[O-]; [O-][N+ ](=O)c1ccc(O)c2ncccc12; Oc1ccc(c2cccnc12 )[N+]([O-])=O |
5-nitroquinolin-8-ol; NITROXOLINE |
| 27479 |  HNR ZINC000014140848 |
4 | C15 H20 N4 O4 S | InChI=1S/C15H20N4O4S/c1-3 -4-10-19-13(16)12(14(20)1 7-15(19)21)18(2)24(22,23) 11-8-6-5-7-9-11/h5-9H,3-4 ,10,16H2,1-2H3,(H,17,20,2 1); BDLSZMGNNJOQJF-UHFFFAOYSA-N |
CCCCN1C(=C(C(=O)NC1=O)N(C)S(=O)(=O)c2ccc cc2)N; CCCCN1C(=O)NC(=O)C(=C1N)N(C)[S](= O)(=O)c2ccccc2; O=S(=O)(c1ccccc1)N(C2=C( N)N(C(=O)NC2=O)CCCC)C |
N-(6-AMINO-1-BUTYL-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)-N-METHYL-BENZENESULFONAMIDE |
| 27480 |  HNS CHEMBL4545631 |
2 | C13 H11 N O4 | InChI=1S/C13H11NO4/c1-7-4 -2-3-5-8(7)9-6-10(15)12(1 6)11(14-9)13(17)18/h2-6,1 6H,1H3,(H,14,15)(H,17,18); XRLUBEBGQPTVFH-UHFFFAOYSA-N |
O=C(O)C=1NC(=CC(C=1O)=O)c2ccccc2C; Cc1cc ccc1C2=CC(=O)C(=C(N2)C(O)=O)O; Cc1ccccc1 C2=CC(=O)C(=C(N2)C(=O)O)O |
3-hydroxy-6-(2-methylphenyl)-4-oxo-1,4-dihydropyridine-2-carboxylic acid |
| 27481 |  HNT CHEMBL293700 DB07906 ZINC000013797973 |
3 | C10 H12 N2 O3 | InChI=1S/C10H12N2O3/c13-6 -9-3-7-1-2-10(12(14)15)4- 8(7)5-11-9/h1-2,4,9,11,13 H,3,5-6H2/t9-/m1/s1; RNUCRXHRBPLYTA-SECBINFHSA-N |
OC[CH]1Cc2ccc(cc2CN1)[N+]([O-])=O; OC[C@ H]1Cc2ccc(cc2CN1)[N+]([O-])=O; c1cc2c(cc 1[N+](=O)[O-])CNC(C2)CO; [O-][N+](=O)c1c cc2c(c1)CNC(C2)CO; c1cc2c(cc1[N+](=O)[O- ])CN[C@H](C2)CO |
[(3R)-7-NITRO-1,2,3,4-TETRAHYDROISOQUINOLIN-3-YL]METHANOL; 3(R)-HYDROXYMETHYL 7-NITRO 1,2,3,4-TETRAHYDROISOQUINOLINE |
| 27482 |  HNU |
1 | C10 H17 N3 O3 | InChI=1S/C10H17N3O3/c1-3- 6-12-10(16)8(13-7(2)14)4- 5-9(11)15/h3,8H,1,4-6H2,2 H3,(H2,11,15)(H,12,16)(H, 13,14)/t8-/m0/s1; HRGCJYNJCSFORH-QMMMGPOBSA-N |
CC(=O)N[C@@H](CCC(N)=O)C(=O)NCC=C; CC(=O )NC(CCC(=O)N)C(=O)NCC=C; CC(=O)N[C@@H](C CC(=O)N)C(=O)NCC=C; CC(=O)N[CH](CCC(N)=O )C(=O)NCC=C |
(2~{S})-2-acetamido-~{N}-prop-2-enyl-pentanediamide |
| 27483 |  HNV CHEMBL3092409 ZINC000098209002 |
3 | C16 H20 O7 | InChI=1S/C16H20O7/c1-21-1 1-6-4-10(5-7-11)3-2-8-22- 16-15(20)14(19)13(18)12(9 -17)23-16/h4-7,12-20H,8-9 H2,1H3/t12-,13-,14+,15+,1 6+/m1/s1; UYJNIDIDTZJFNU-OWYFMNJBSA-N |
COc1ccc(cc1)C#CCO[CH]2O[CH](CO)[CH](O)[C H](O)[CH]2O; COc1ccc(cc1)C#CCOC2C(C(C(C( O2)CO)O)O)O; COc1ccc(cc1)C#CCO[C@@H]2[C@ H]([C@H]([C@@H]([C@H](O2)CO)O)O)O; COc1c cc(cc1)C#CCO[C@H]2O[C@H](CO)[C@@H](O)[C@ H](O)[C@@H]2O; C(#Cc1ccc(OC)cc1)COC2OC(C (O)C(O)C2O)CO |
3-(4-methoxyphenyl)prop-2-yn-1-yl alpha-D-mannopyranoside; 3-(4-methoxyphenyl)prop-2-yn-1-yl alpha-D-mannoside; 3-(4-methoxyphenyl)prop-2-yn-1-yl D-mannoside; 3-(4-methoxyphenyl)prop-2-yn-1-yl mannoside |
| 27484 |  HNW CHEMBL3092402 ZINC000098209003 |
3 | C15 H18 O7 | InChI=1S/C15H18O7/c16-7-1 -2-9-3-5-10(6-4-9)21-15-1 4(20)13(19)12(18)11(8-17) 22-15/h3-6,11-20H,7-8H2/t 11-,12-,13+,14+,15+/m1/s1; GNTPQQUJBAFHOR-MRLBHPIUSA-N |
c1cc(ccc1C#CCO)OC2C(C(C(C(O2)CO)O)O)O; O CC#Cc1ccc(O[CH]2O[CH](CO)[CH](O)[CH](O)[ CH]2O)cc1; OCC#Cc1ccc(O[C@H]2O[C@H](CO)[ C@@H](O)[C@H](O)[C@@H]2O)cc1; O(c1ccc(C# CCO)cc1)C2OC(C(O)C(O)C2O)CO; c1cc(ccc1C# CCO)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2) CO)O)O)O |
4-(3-hydroxyprop-1-yn-1-yl)phenyl alpha-D-mannopyranoside; D-MANNOSE ALPHA1O P-HYDROXYPROPYNYL-PHENYL; 4-(3-hydroxyprop-1-yn-1-yl)phenyl alpha-D-mannoside; 4-(3-hydroxyprop-1-yn-1-yl)phenyl D-mannoside; 4-(3-hydroxyprop-1-yn-1-yl)phenyl mannoside |
| 27485 |  HNX |
1 | C22 H21 N O3 | InChI=1S/C22H21NO3/c23-22 (21(24)25)11-10-15-8-9-19 (12-18(15)13-22)26-14-17- 6-3-5-16-4-1-2-7-20(16)17 /h1-9,12H,10-11,13-14,23H 2,(H,24,25)/t22-/m0/s1; HRZHVSYWPDDNHF-QFIPXVFZSA-N |
c1ccc2c(c1)cccc2COc3ccc4c(c3)CC(CC4)(C(= O)O)N; N[C@]1(CCc2ccc(OCc3cccc4ccccc34)c c2C1)C(O)=O; c1ccc2c(c1)cccc2COc3ccc4c(c 3)C[C@@](CC4)(C(=O)O)N; N[C]1(CCc2ccc(OC c3cccc4ccccc34)cc2C1)C(O)=O |
(2~{S})-2-azanyl-7-(naphthalen-1-ylmethoxy)-3,4-dihydro-1~{H}-naphthalene-2-carboxylic acid |
| 27486 |  HNY CHEMBL4539596 |
1 | C14 H13 N O4 | InChI=1S/C14H13NO4/c1-2-8 -5-3-4-6-9(8)10-7-11(16)1 3(17)12(15-10)14(18)19/h3 -7,17H,2H2,1H3,(H,15,16)( H,18,19); ZVOTZBNDSAQIRQ-UHFFFAOYSA-N |
CCc1ccccc1C2=CC(=O)C(=C(N2)C(=O)O)O; CCc 1ccccc1C2=CC(=O)C(=C(N2)C(O)=O)O; O=C(O) C=1NC(=CC(C=1O)=O)c2c(cccc2)CC |
6-(2-ethylphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid |
| 27487 |  HNZ |
1 | C25 H24 F3 N9 O | InChI=1S/C25H24F3N9O/c1-1 6-5-6-17(21(38)31-19-4-2- 3-18(14-19)25(26,27)28)13 -20(16)32-22-33-23(36-10- 7-29-8-11-36)35-24(34-22) 37-12-9-30-15-37/h2-6,9,1 2-15,29H,7-8,10-11H2,1H3, (H,31,38)(H,32,33,34,35); NMVJFOBGLWAPPI-UHFFFAOYSA-N |
Cc1ccc(cc1Nc2nc(nc(n2)N3CCNCC3)n4ccnc4)C (=O)Nc5cccc(c5)C(F)(F)F; Cc1ccc(cc1Nc2nc (nc(n2)n3ccnc3)N4CCNCC4)C(=O)Nc5cccc(c5) C(F)(F)F |
3-[(4-imidazol-1-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide |
| 27488 |  HO |
0 | Ho | InChI=1S/Ho; KJZYNXUDTRRSPN-UHFFFAOYSA-N |
[Ho] | HOLMIUM ATOM |
| 27489 |  HO0 |
1 | C24 H23 N O3 | InChI=1S/C24H23NO3/c25-24 (23(26)27)13-12-17-10-11- 21(14-20(17)15-24)28-16-1 9-8-4-5-9-22(19)18-6-2-1- 3-7-18/h1-11,14H,12-13,15 -16,25H2,(H,26,27)/t24-/m 0/s1; WYFYXQDJHCIQGH-DEOSSOPVSA-N |
N[C@]1(CCc2ccc(OCc3ccccc3c4ccccc4)cc2C1) C(O)=O; N[C]1(CCc2ccc(OCc3ccccc3c4ccccc4 )cc2C1)C(O)=O; c1ccc(cc1)c2ccccc2COc3ccc 4c(c3)C[C@@](CC4)(C(=O)O)N; c1ccc(cc1)c2 ccccc2COc3ccc4c(c3)CC(CC4)(C(=O)O)N |
(2~{S})-2-azanyl-7-[(2-phenylphenyl)methoxy]-3,4-dihydro-1~{H}-naphthalene-2-carboxylic acid |
| 27490 |  HO1 CHEMBL4563716 |
2 | C13 H9 N5 O4 | InChI=1S/C13H9N5O4/c19-9- 5-8(14-10(11(9)20)13(21)2 2)6-2-1-3-7(4-6)12-15-17- 18-16-12/h1-5,20H,(H,14,1 9)(H,21,22)(H,15,16,17,18 ); KPXVENWWYNXYEC-UHFFFAOYSA-N |
c1cc(cc(c1)C2=CC(=O)C(=C(N2)C(=O)O)O)c3[ nH]nnn3; OC(=O)C=1NC(=CC(C=1O)=O)c2cccc( c2)c3nnnn3; OC(=O)C1=C(O)C(=O)C=C(N1)c2c ccc(c2)c3[nH]nnn3 |
3-hydroxy-4-oxo-6-[3-(1H-tetrazol-5-yl)phenyl]-1,4-dihydropyridine-2-carboxylic acid |
| 27491 |  HO2 ZINC000003870588 |
1 | C18 H32 O3 | InChI=1S/C18H32O3/c1-2-3- 11-14-17(19)15-12-9-7-5-4 -6-8-10-13-16-18(20)21/h7 ,9,12,15,17,19H,2-6,8,10- 11,13-14,16H2,1H3,(H,20,2 1)/b9-7+,15-12+/t17-/m0/s 1; HNICUWMFWZBIFP-WHLLTAFYSA-N |
CCCCC[C@@H](\C=C\C=C\CCCCCCCC(=O)O)O; CC CCC[CH](O)C=CC=CCCCCCCCC(O)=O; O=C(O)CCC CCCC/C=C/C=C/C(O)CCCCC; CCCCC[C@H](O)/C= C/C=C/CCCCCCCC(O)=O; CCCCCC(C=CC=CCCCCCC CC(=O)O)O |
(9E,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid |
| 27492 |  HO3 |
2 | Ho | InChI=1S/Ho/q+3; SCKNFLZJSOHWIV-UHFFFAOYSA-N |
[Ho+3] | HOLMIUM (III) ATOM |
| 27493 |  HO4 CHEMBL1814776 ZINC000072106221 |
4 | C13 H14 N4 O4 | InChI=1S/C13H14N4O4/c1-2- 6-3-17(12-8(6)11(14)15-5- 16-12)13-10(20)9(19)7(4-1 8)21-13/h1,3,5,7,9-10,13, 18-20H,4H2,(H2,14,15,16)/ t7-,9-,10-,13-/m1/s1; ANCWCJFYCNNXDR-QYVSTXNMSA-N |
Nc1ncnc2n(cc(C#C)c12)[C@@H]3O[C@H](CO)[C @@H](O)[C@H]3O; C#Cc2c1c(ncnc1n(c2)C3OC( C(O)C3O)CO)N; C#Cc1cn(c2c1c(ncn2)N)C3C(C (C(O3)CO)O)O; Nc1ncnc2n(cc(C#C)c12)[CH]3 O[CH](CO)[CH](O)[CH]3O; C#Cc1cn(c2c1c(nc n2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O |
5-ethynyl-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
| 27494 |  HO5 |
1 | C25 H23 F3 N8 O2 | InChI=1S/C25H23F3N8O2/c1- 15-5-6-16(21(38)30-18-4-2 -3-17(12-18)25(26,27)28)1 1-20(15)31-22-32-23(35-9- 7-19(37)13-35)34-24(33-22 )36-10-8-29-14-36/h2-6,8, 10-12,14,19,37H,7,9,13H2, 1H3,(H,30,38)(H,31,32,33, 34)/t19-/m0/s1; IOGRLXUUAIVKHX-IBGZPJMESA-N |
Cc1ccc(cc1Nc2nc(nc(n2)N3CC[C@@H](C3)O)n4 ccnc4)C(=O)Nc5cccc(c5)C(F)(F)F; Cc1ccc(c c1Nc2nc(nc(n2)n3ccnc3)N4CC[C@H](O)C4)C(= O)Nc5cccc(c5)C(F)(F)F; Cc1ccc(cc1Nc2nc(n c(n2)n3ccnc3)N4CC[CH](O)C4)C(=O)Nc5cccc( c5)C(F)(F)F; Cc1ccc(cc1Nc2nc(nc(n2)N3CCC (C3)O)n4ccnc4)C(=O)Nc5cccc(c5)C(F)(F)F |
3-[[4-imidazol-1-yl-6-[(3~{S})-3-oxidanylpyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide |
| 27495 |  HO6 ZINC000095921151 |
3 | C10 H8 N2 O2 S2 | InChI=1S/C10H8N2O2S2/c1-6 -2-4-7(5-3-6)15-10-8(9(13 )14)11-12-16-10/h2-5H,1H3 ,(H,13,14); PNOGJHWZHLJICV-UHFFFAOYSA-N |
Cc1ccc(cc1)Sc2c(nns2)C(=O)O; Cc1ccc(Sc2s nnc2C(O)=O)cc1; O=C(O)c2nnsc2Sc1ccc(cc1) C |
5-[(4-methylphenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylic acid; 4-carboxy-5-[(4-chlorophenyl)sulfanyl]-1, 2, 3-thiadiazole |
| 27496 |  HO7 CHEMBL1527442 ZINC000000056495 |
1 | C11 H11 Br N2 S | InChI=1S/C11H11BrN2S/c12- 9-3-1-8(2-4-9)10-7-14-5-6 -15-11(14)13-10/h1-4,10H, 5-7H2/t10-/m1/s1; HTHGAIADRJRJOY-SNVBAGLBSA-N |
c1cc(ccc1[C@H]2CN3CCSC3=N2)Br; Brc1ccc(c c1)[CH]2CN3CCSC3=N2; c1cc(ccc1C2CN3CCSC3 =N2)Br; Brc1ccc(cc1)[C@H]2CN3CCSC3=N2; c 3c(C2CN1CCSC1=N2)ccc(c3)Br |
(6S)-6-(4-bromophenyl)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole |
| 27497 |  HO8 |
1 | C25 H23 F3 N8 O2 | InChI=1S/C25H23F3N8O2/c1- 16-5-6-17(21(37)30-19-4-2 -3-18(14-19)25(26,27)28)1 3-20(16)31-22-32-23(35-9- 11-38-12-10-35)34-24(33-2 2)36-8-7-29-15-36/h2-8,13 -15H,9-12H2,1H3,(H,30,37) (H,31,32,33,34); AAEATOJNNUJMHY-UHFFFAOYSA-N |
Cc1ccc(cc1Nc2nc(nc(n2)N3CCOCC3)n4ccnc4)C (=O)Nc5cccc(c5)C(F)(F)F; Cc1ccc(cc1Nc2nc (nc(n2)n3ccnc3)N4CCOCC4)C(=O)Nc5cccc(c5) C(F)(F)F |
3-[(4-imidazol-1-yl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide |
| 27498 |  HO9 |
1 | C25 H22 N2 O4 | InChI=1S/C25H22N2O4/c26-2 5(24(28)29)12-11-16-9-10- 19(13-18(16)14-25)30-15-1 7-5-1-2-6-20(17)23-27-21- 7-3-4-8-22(21)31-23/h1-10 ,13H,11-12,14-15,26H2,(H, 28,29)/t25-/m0/s1; FHPWRLVLBMWONR-VWLOTQADSA-N |
c1ccc(c(c1)COc2ccc3c(c2)C[C@@](CC3)(C(=O )O)N)c4nc5ccccc5o4; c1ccc(c(c1)COc2ccc3c (c2)CC(CC3)(C(=O)O)N)c4nc5ccccc5o4; N[C] 1(CCc2ccc(OCc3ccccc3c4oc5ccccc5n4)cc2C1) C(O)=O; N[C@]1(CCc2ccc(OCc3ccccc3c4oc5cc ccc5n4)cc2C1)C(O)=O |
(2~{S})-2-azanyl-7-[[2-(1,3-benzoxazol-2-yl)phenyl]methoxy]-3,4-dihydro-1~{H}-naphthalene-2-carboxylic acid |
| 27499 |  HOA CHEMBL1191361 |
37 | H3 N O | InChI=1S/H3NO/c1-2/h2H,1H 2; AVXURJPOCDRRFD-UHFFFAOYSA-N |
NO; ON | HYDROXYAMINE |
| 27500 |  HOB |
0 | C36 H62 N O9 P | InChI=1S/C36H62NO9P/c1-23 (2)8-6-9-24(3)28-12-13-29 -27-11-10-25-20-26(14-16- 35(25,4)30(27)15-17-36(28 ,29)5)45-34(39)37-18-7-19 -43-33-21-31(38)32(46-33) 22-44-47(40,41)42/h10,23- 24,26-33,38H,6-9,11-22H2, 1-5H3,(H,37,39)(H2,40,41, 42)/t24-,26+,27+,28-,29+, 30+,31+,32-,33-,35+,36-/m 1/s1; DLOGQQLENLVKDG-JWNMYLGSSA-N |
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC =C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(= O)NCCCO[C@H]5C[C@H](O)[C@@H](CO[P](O)(O) =O)O5; CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C 3(CCC(C4)OC(=O)NCCCOC5CC(C(O5)COP(=O)(O) O)O)C)C; CC(C)CCC[CH](C)[CH]1CC[CH]2[CH] 3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(=O )NCCCO[CH]5C[CH](O)[CH](CO[P](O)(O)=O)O5 ; O=P(O)(O)OCC5OC(OCCCNC(=O)OC3CC2=CCC1C 4CCC(C(C)CCCC(C)C)C4(C)CCC1C2(C)CC3)CC5O |
(3alpha,8alpha,14beta,17alpha)-cholest-5-en-3-yl {3-[(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)oxy]propyl}carbamate |
| 27501 |  HOC DB07907 ZINC000001731997 |
1 | C8 H16 O3 | InChI=1S/C8H16O3/c1-2-3-4 -5-6-7(9)8(10)11/h7,9H,2- 6H2,1H3,(H,10,11)/t7-/m0/ s1; JKRDADVRIYVCCY-ZETCQYMHSA-N |
CCCCCC[C@@H](C(=O)O)O; CCCCCC[CH](O)C(O) =O; CCCCCCC(C(=O)O)O; O=C(O)C(O)CCCCCC; CCCCCC[C@H](O)C(O)=O |
(2S)-2-HYDROXYOCTANOIC ACID |
| 27502 |  HOE |
0 | C25 H25 N6 O | InChI=1S/C25H24N6O/c1-30- 10-12-31(13-11-30)18-5-9- 21-23(15-18)29-25(27-21)1 7-4-8-20-22(14-17)28-24(2 6-20)16-2-6-19(32)7-3-16/ h2-9,14-15,32H,10-13H2,1H 3,(H,26,28)(H,27,29)/p+1; INAAIJLSXJJHOZ-UHFFFAOYSA-O |
C[NH+]1CCN(CC1)c2ccc3nc([nH]c3c2)c4ccc5n c([nH]c5c4)c6ccc(O)cc6; C[NH+]1CCN(CC1)c 2ccc3c(c2)[nH]c(n3)c4ccc5c(c4)[nH]c(n5)c 6ccc(cc6)O; Oc1ccc(cc1)c3nc2ccc(cc2n3)c6 nc4c(cc(cc4)N5CC[NH+](CC5)C)n6 |
2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE; HOECHST 33258 |
| 27503 |  HOF |
4 | C19 H24 N2 O5 | InChI=1S/C19H24N2O5/c1-21 (2)17(22)15-6-4-5-7-16(15 )20-19(24)26-12-13-8-10-1 4(11-9-13)18(23)25-3/h5,7 -11,15-16H,4,6,12H2,1-3H3 ,(H,20,24)/t15-,16-/m0/s1; VSPPPQJKRCRPEW-HOTGVXAUSA-N |
CN(C)C(=O)[C@H]1CCC=C[C@@H]1NC(=O)OCc2cc c(cc2)C(=O)OC; COC(=O)c1ccc(COC(=O)N[C@H ]2C=CCC[C@@H]2C(=O)N(C)C)cc1; CN(C)C(=O) C1CCC=CC1NC(=O)OCc2ccc(cc2)C(=O)OC; COC( =O)c1ccc(COC(=O)N[CH]2C=CCC[CH]2C(=O)N(C )C)cc1 |
methyl 4-[[(1S,6S)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamoyloxymethyl]benzoate |
| 27504 |  HOG CHEMBL4440338 |
1 | C13 H9 N O6 | InChI=1S/C13H9NO6/c15-9-5 -8(14-10(11(9)16)13(19)20 )6-2-1-3-7(4-6)12(17)18/h 1-5,16H,(H,14,15)(H,17,18 )(H,19,20); CHARUKBQSGEOIG-UHFFFAOYSA-N |
c1cc(cc(c1)C(=O)O)C2=CC(=O)C(=C(N2)C(=O) O)O; OC(=O)c1cccc(c1)C2=CC(=O)C(=C(N2)C( O)=O)O; OC(c1cccc(c1)C=2NC(C(O)=O)=C(O)C (C=2)=O)=O |
6-(3-carboxyphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid |
| 27505 |  HOH CHEMBL1098659 DB09145 |
0 | H2 O | InChI=1S/H2O/h1H2; XLYOFNOQVPJJNP-UHFFFAOYSA-N |
O | WATER |
| 27506 |  HOI |
2 | C31 H29 N3 O5 | InChI=1S/C31H29N3O5/c1-20 (35)32-24-12-14-25(15-13- 24)39-19-23-17-22(11-16-2 8(23)38-2)30-33-26-9-6-10 -27(36)29(26)31(37)34(30) 18-21-7-4-3-5-8-21/h3-17, 30,33,36H,18-19H2,1-2H3,( H,32,35)/t30-/m0/s1; JRVXFGNCHKHBPA-PMERELPUSA-N |
CC(=O)Nc1ccc(cc1)OCc2cc(ccc2OC)C3Nc4cccc (c4C(=O)N3Cc5ccccc5)O; COc1ccc(cc1COc2cc c(NC(C)=O)cc2)[CH]3Nc4cccc(O)c4C(=O)N3Cc 5ccccc5; COc1ccc(cc1COc2ccc(NC(C)=O)cc2) [C@H]3Nc4cccc(O)c4C(=O)N3Cc5ccccc5; CC(= O)Nc1ccc(cc1)OCc2cc(ccc2OC)[C@H]3Nc4cccc (c4C(=O)N3Cc5ccccc5)O |
~{N}-[4-[[2-methoxy-5-[(2~{S})-5-oxidanyl-4-oxidanylidene-3-(phenylmethyl)-1,2-dihydroquinazolin-2-yl]phenyl]methoxy]phenyl]ethanamide |
| 27507 |  HOJ CHEMBL4562603 |
2 | C26 H27 N3 O5 | InChI=1S/C26H27N3O5/c1-17 (30)29-15-14-22-21(12-13- 24(28-22)33-3)25(29)26(31 )27-19-8-10-20(11-9-19)34 -16-18-6-4-5-7-23(18)32-2 /h4-13,25H,14-16H2,1-3H3, (H,27,31)/t25-/m1/s1; RNCVXSNHCXEILI-RUZDIDTESA-N |
n3c(ccc4C(C(Nc1ccc(cc1)OCc2ccccc2OC)=O)N (CCc34)C(C)=O)OC; CC(=O)N1CCc2c(ccc(n2)O C)[C@@H]1C(=O)Nc3ccc(cc3)OCc4ccccc4OC; C Oc1ccc2[CH](N(CCc2n1)C(C)=O)C(=O)Nc3ccc( OCc4ccccc4OC)cc3; CC(=O)N1CCc2c(ccc(n2)O C)C1C(=O)Nc3ccc(cc3)OCc4ccccc4OC; COc1cc c2[C@@H](N(CCc2n1)C(C)=O)C(=O)Nc3ccc(OCc 4ccccc4OC)cc3 |
(5R)-6-acetyl-2-methoxy-N-{4-[(2-methoxyphenyl)methoxy]phenyl}-5,6,7,8-tetrahydro-1,6-naphthyridine-5-carboxamide |
| 27508 |  HOK |
1 | C26 H25 F3 N8 O2 | InChI=1S/C26H25F3N8O2/c1- 16-7-8-17(22(39)31-19-5-2 -4-18(13-19)26(27,28)29)1 2-21(16)32-23-33-24(36-10 -3-6-20(38)14-36)35-25(34 -23)37-11-9-30-15-37/h2,4 -5,7-9,11-13,15,20,38H,3, 6,10,14H2,1H3,(H,31,39)(H ,32,33,34,35)/t20-/m0/s1; JHUYRHDBWXUNON-FQEVSTJZSA-N |
Cc1ccc(cc1Nc2nc(nc(n2)N3CCCC(C3)O)n4ccnc 4)C(=O)Nc5cccc(c5)C(F)(F)F; Cc1ccc(cc1Nc 2nc(nc(n2)n3ccnc3)N4CCC[C@H](O)C4)C(=O)N c5cccc(c5)C(F)(F)F; Cc1ccc(cc1Nc2nc(nc(n 2)N3CCC[C@@H](C3)O)n4ccnc4)C(=O)Nc5cccc( c5)C(F)(F)F; Cc1ccc(cc1Nc2nc(nc(n2)n3ccn c3)N4CCC[CH](O)C4)C(=O)Nc5cccc(c5)C(F)(F )F |
3-[[4-imidazol-1-yl-6-[(3~{S})-3-oxidanylpiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide |
| 27509 |  HOL ZINC000098209008 |
0 | C36 H62 N O9 P | InChI=1S/C36H62NO9P/c1-23 (2)8-6-9-24(3)28-12-13-29 -27-11-10-25-20-26(14-16- 35(25,4)30(27)15-17-36(28 ,29)5)45-34(39)37-18-7-19 -43-33-21-31(38)32(46-33) 22-44-47(40,41)42/h10,23- 24,26-33,38H,6-9,11-22H2, 1-5H3,(H,37,39)(H2,40,41, 42)/t24-,26+,27+,28-,29+, 30+,31+,32-,33+,35+,36-/m 1/s1; DLOGQQLENLVKDG-ROZGVMSWSA-N |
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(C C[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC( =O)NCCCO[C@@H]5C[C@@H]([C@H](O5)COP(=O)( O)O)O)C)C; CC(C)CCC[C@@H](C)[C@H]1CC[C@H ]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[ C@]12C)OC(=O)NCCCO[C@@H]5C[C@H](O)[C@@H] (CO[P](O)(O)=O)O5; CC(C)CCCC(C)C1CCC2C1( CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCCOC5CC(C(O 5)COP(=O)(O)O)O)C)C; CC(C)CCC[CH](C)[CH] 1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC [C]12C)OC(=O)NCCCO[CH]5C[CH](O)[CH](CO[P ](O)(O)=O)O5; O=P(O)(O)OCC5OC(OCCCNC(=O) OC3CC2=CCC1C4CCC(C(C)CCCC(C)C)C4(C)CCC1C 2(C)CC3)CC5O |
ALPHA-CHOLEST-5-EN-3-YL 3-[(2-DEOXY-5-O-PHOSPHONO-ALPHA-D-GLYCERO-PENTOFURANOSYL)OXY]PROPYLCARBAMATE |
| 27510 |  HOM CHEMBL251935 DB07908 ZINC000000332199 |
0 | C12 H12 O4 | InChI=1S/C12H12O4/c1-7-9- 3-2-8(14)6-11(9)16-12(15) 10(7)4-5-13/h2-3,6,13-14H ,4-5H2,1H3; VCGFYFKJZGIZMX-UHFFFAOYSA-N |
CC1=C(C(=O)Oc2c1ccc(c2)O)CCO; CC1=C(CCO) C(=O)Oc2cc(O)ccc12; O=C2Oc1cc(O)ccc1C(=C 2CCO)C |
7-HYDROXY-4-METHYL-3-(2-HYDROXY-ETHYL)COUMARIN |
| 27511 |  HOO |
0 | C6 H7 N3 O4 | InChI=1S/C6H7N3O4/c7-2(5( 11)12)1-3-4(10)9-6(13)8-3 /h2H,1,7H2,(H,11,12)(H,9, 10,13)/t2-/m0/s1; HQYOJZBTFAOZED-REOHCLBHSA-N |
C(C1=NC(=O)NC1=O)C(C(=O)O)N; N[CH](CC1=N C(=O)NC1=O)C(O)=O; C(C1=NC(=O)NC1=O)[C@@ H](C(=O)O)N; N[C@@H](CC1=NC(=O)NC1=O)C(O )=O |
(2~{S})-2-azanyl-3-[2,5-bis(oxidanylidene)imidazol-4-yl]propanoic acid |
| 27512 |  HOP DB07909 ZINC000006582201 |
6 | C23 H27 N O4 | InChI=1S/C23H27NO4/c25-21 -15-19(16-5-2-1-3-6-16)12 -13-20(21)17-8-10-18(11-9 -17)23(28)24-14-4-7-22(26 )27/h1-3,5-6,8-11,19-21,2 5H,4,7,12-15H2,(H,24,28)( H,26,27)/t19-,20+,21-/m0/ s1; OBWILOKKNDYPLX-HBMCJLEFSA-N |
O=C(O)CCCNC(=O)c1ccc(cc1)C3CCC(c2ccccc2) CC3O; c1ccc(cc1)[C@H]2CC[C@@H]([C@H](C2) O)c3ccc(cc3)C(=O)NCCCC(=O)O; O[C@H]1C[C@ H](CC[C@@H]1c2ccc(cc2)C(=O)NCCCC(O)=O)c3 ccccc3; c1ccc(cc1)C2CCC(C(C2)O)c3ccc(cc3 )C(=O)NCCCC(=O)O; O[CH]1C[CH](CC[CH]1c2c cc(cc2)C(=O)NCCCC(O)=O)c3ccccc3 |
(1S,2S,5S)2-(4-GLUTARIDYLBENZYL)-5-PHENYL-1-CYCLOHEXANOL; OXY-COPE-HAPTEN |
| 27513 |  HOQ ZINC000005963856 |
2 | C11 H19 N O5 S | InChI=1S/C11H19NO5S/c1-10 (2,17)5(8(13)14)7-12-6(9( 15)16)11(3,4)18-7/h5-7,12 ,17H,1-4H3,(H,13,14)(H,15 ,16)/t5-,6-,7+/m0/s1; MAATUKZAHQWKEG-LYFYHCNISA-N |
O=C(O)C(C(O)(C)C)C1SC(C(C(=O)O)N1)(C)C; CC(C)(O)[C@@H]([C@@H]1N[C@@H](C(O)=O)C(C )(C)S1)C(O)=O; CC(C)(O)[CH]([CH]1N[CH](C (O)=O)C(C)(C)S1)C(O)=O; CC1([C@@H](N[C@H ](S1)[C@@H](C(=O)O)C(C)(C)O)C(=O)O)C; CC 1(C(NC(S1)C(C(=O)O)C(C)(C)O)C(=O)O)C |
(1R)-2-(1-CARBOXY-2-HYDROXY-2-METHYL-PROPYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID |
| 27514 |  HOR CHEMBL4129809 ZINC000072317946 |
4 | C21 H22 Cl N3 O | InChI=1S/C21H22ClN3O/c22- 18-10-14(12-23)7-8-20(18) 26-21-17-6-2-1-4-15(17)11 -19(21)25-9-3-5-16(24)13- 25/h1-2,4,6-8,10,16,19,21 H,3,5,9,11,13,24H2/t16-,1 9-,21-/m1/s1; RLKRLNQEXBPQGQ-OZOXKJRCSA-N |
c1ccc2c(c1)CC(C2Oc3ccc(cc3Cl)C#N)N4CCCC( C4)N; N[CH]1CCCN(C1)[CH]2Cc3ccccc3[CH]2O c4ccc(cc4Cl)C#N; N[C@@H]1CCCN(C1)[C@@H]2 Cc3ccccc3[C@H]2Oc4ccc(cc4Cl)C#N; c1ccc2c (c1)C[C@H]([C@@H]2Oc3ccc(cc3Cl)C#N)N4CCC [C@H](C4)N |
4-[[(1R,2R)-2-[(3R)-3-azanylpiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-chloranyl-benzenecarbonitrile; SAR7334 |
| 27515 |  HOS CHEMBL446991 |
6 | C36 H45 Cl N6 O12 | InChI=1S/C36H45ClN6O12/c1 -8-17(5)25(32(50)39-20(35 (53)54)15-23(44)45)41-30( 48)21-11-10-12-43(21)34(5 2)29-36(6,9-2)55-22-14-18 (13-19(37)28(22)47)27(46) 26(38-7)33(51)40-24(16(3) 4)31(49)42-29/h10-11,13-1 5,21,24,26-27,29,38,46-47 H,3,8-9,12H2,1-2,4-7H3,(H ,39,50)(H,40,51)(H,41,48) (H,42,49)(H,44,45)(H,53,5 4)/b20-15+,25-17+/t21-,24 -,26-,27-,29+,36+/m0/s1; FAFRRYBYQKPKSY-AJSRVUJESA-N |
O=C(O)\C=C(/C(=O)O)NC(=O)/C(=C(/C)CC)NC( =O)C3C=CCN3C(=O)C1NC(=O)C(NC(=O)C(NC)C(O )c2cc(OC1(C)CC)c(O)c(Cl)c2)\C(=C)C; CCC( =C(C(=O)NC(=CC(=O)O)C(=O)O)NC(=O)C1C=CCN 1C(=O)C2C(Oc3cc(cc(c3O)Cl)C(C(C(=O)NC(C( =O)N2)C(=C)C)NC)O)(C)CC)C; CCC(C)=C(NC(= O)[CH]1C=CCN1C(=O)[CH]2NC(=O)[CH](NC(=O) [CH](NC)[CH](O)c3cc(Cl)c(O)c(O[C]2(C)CC) c3)C(C)=C)C(=O)NC(=CC(O)=O)C(O)=O; CC/C( =C(\C(=O)N/C(=C/C(=O)O)/C(=O)O)/NC(=O)[C @@H]1C=CCN1C(=O)[C@@H]2[C@@](Oc3cc(cc(c3 O)Cl)[C@@H]([C@@H](C(=O)N[C@H](C(=O)N2)C (=C)C)NC)O)(C)CC)/C; CCC(/C)=C(/NC(=O)[C @@H]1C=CCN1C(=O)[C@H]2NC(=O)[C@@H](NC(=O )[C@@H](NC)[C@@H](O)c3cc(Cl)c(O)c(O[C@]2 (C)CC)c3)C(C)=C)C(=O)N\C(=C\C(O)=O)C(O)= O |
Phomopsin A |
| 27516 |  HOT |
1 | C26 H25 F3 N8 O2 | InChI=1S/C26H25F3N8O2/c1- 16-5-6-17(22(39)31-19-4-2 -3-18(14-19)26(27,28)29)1 3-21(16)32-23-33-24(36-10 -7-20(38)8-11-36)35-25(34 -23)37-12-9-30-15-37/h2-6 ,9,12-15,20,38H,7-8,10-11 H2,1H3,(H,31,39)(H,32,33, 34,35); ZHVJHWWEVILTJQ-UHFFFAOYSA-N |
Cc1ccc(cc1Nc2nc(nc(n2)N3CCC(CC3)O)n4ccnc 4)C(=O)Nc5cccc(c5)C(F)(F)F; Cc1ccc(cc1Nc 2nc(nc(n2)n3ccnc3)N4CCC(O)CC4)C(=O)Nc5cc cc(c5)C(F)(F)F |
3-[[4-imidazol-1-yl-6-(4-oxidanylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide |
| 27517 |  HOU CHEMBL5072692 |
2 | C24 H24 N4 O2 | InChI=1S/C24H24N4O2/c1-17 -21(19-8-3-2-4-9-19)11-6- 12-22(17)23-27-28-24(30-2 3)26-20-10-5-7-18(15-20)1 6-25-13-14-29/h2-12,15,25 ,29H,13-14,16H2,1H3,(H,26 ,28); YBHXMLDVPTWSAS-UHFFFAOYSA-N |
Cc1c(cccc1c2nnc(o2)Nc3cccc(c3)CNCCO)c4cc ccc4; Cc1c(cccc1c2oc(Nc3cccc(CNCCO)c3)nn 2)c4ccccc4 |
2-[[3-[[5-(2-methyl-3-phenyl-phenyl)-1,3,4-oxadiazol-2-yl]amino]phenyl]methylamino]ethanol |
| 27518 |  HOV ZINC000584905770 |
1 | C32 H43 N5 O7 | InChI=1S/C32H43N5O7/c1-5- 43-26(38)12-11-23(18-22-1 3-15-33-29(22)39)34-31(41 )28-24(21-9-7-6-8-10-21)1 4-16-37(28)32(42)27(19(2) 3)35-30(40)25-17-20(4)44- 36-25/h6-10,17,19,22-24,2 7-28H,5,11-16,18H2,1-4H3, (H,33,39)(H,34,41)(H,35,4 0)/t22-,23+,24+,27-,28-/m 0/s1; CVLPPZUDRJEOCI-RTOJZCGHSA-N |
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C @@H]2[C@H](CCN2C(=O)[C@H](C(C)C)NC(=O)c3 cc(on3)C)c4ccccc4; CCOC(=O)CC[CH](C[CH]1 CCNC1=O)NC(=O)[CH]2[CH](CCN2C(=O)[CH](NC (=O)c3cc(C)on3)C(C)C)c4ccccc4; CCOC(=O)C C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@H ](CCN2C(=O)[C@@H](NC(=O)c3cc(C)on3)C(C)C )c4ccccc4; CCOC(=O)CCC(NC(=O)C1N(CCC1c2c cccc2)C(=O)C(NC(=O)c3noc(c3)C)C(C)C)CC4C CNC4=O; CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C2C (CCN2C(=O)C(C(C)C)NC(=O)c3cc(on3)C)c4ccc cc4 |
ethyl (4R)-4-[[(2S,3R)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]butanoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate |
| 27519 |  HOW ZINC000002168333 |
3 | C3 H4 N2 O | InChI=1S/C3H4N2O/c4-3-1-2 -6-5-3/h1-2H,(H2,4,5); RHFWLPWDOYJEAL-UHFFFAOYSA-N |
c1conc1N; Nc1ccon1 | 1,2-oxazol-3-amine |
| 27520 |  HOX CHEMBL231389 ZINC000000968044 |
0 | C9 H12 N2 O2 | InChI=1S/C9H12N2O2/c10-7- 3-1-6(2-4-7)5-8(11)9(12)1 3/h1-4,8H,5,10-11H2,(H,12 ,13)/t8-/m0/s1; CMUHFUGDYMFHEI-QMMMGPOBSA-N |
N[C@@H](Cc1ccc(N)cc1)C(O)=O; N[CH](Cc1cc c(N)cc1)C(O)=O; O=C(O)C(N)Cc1ccc(N)cc1; c1cc(ccc1C[C@@H](C(=O)O)N)N; c1cc(ccc1CC (C(=O)O)N)N |
4-amino-L-phenylalanine |
| 27521 |  HOZ ZINC000038792051 |
6 | C5 H12 N2 O2 | InChI=1S/C5H12N2O2/c6-3-4 (7)1-2-5(8)9/h4H,1-3,6-7H 2,(H,8,9)/t4-/m0/s1; PQGAAJQIFBEYSA-BYPYZUCNSA-N |
C(CC(=O)O)[C@@H](CN)N; C(CC(=O)O)C(CN)N; NC[CH](N)CCC(O)=O; NC[C@@H](N)CCC(O)=O; O=C(O)CCC(N)CN |
(4S)-4,5-DIAMINOPENTANOIC ACID |
| 27522 |  HP0 ZINC000058660674 |
0 | C20 H30 N2 O3 | InChI=1S/C20H30N2O3/c21-1 7(10-14-6-2-1-3-7-14)19(2 3)13-22-12-16-9-5-4-8-15( 16)11-18(22)20(24)25/h1-3 ,6-7,15-19,23H,4-5,8-13,2 1H2,(H,24,25)/t15-,16+,17 -,18-,19+/m0/s1; HQTYAKTTZLHJLL-XCDZQEORSA-N |
N[CH](Cc1ccccc1)[CH](O)CN2C[CH]3CCCC[CH] 3C[CH]2C(O)=O; O=C(O)C1N(CC2CCCCC2C1)CC( O)C(N)Cc3ccccc3; c1ccc(cc1)C[C@@H]([C@@H ](C[N@@]2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)O) O)N; N[C@@H](Cc1ccccc1)[C@H](O)CN2C[C@H] 3CCCC[C@H]3C[C@H]2C(O)=O; c1ccc(cc1)CC(C (CN2CC3CCCCC3CC2C(=O)O)O)N |
(3S,4aS,8aS)-2-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]decahydroisoquinoline-3-carboxylic acid |
| 27523 |  HP1 |
0 | C31 H41 N11 O6 | InChI=1S/C31H41N11O6/c1-3 8(2)12-7-9-32-24(43)8-10- 34-28(45)22-14-19(16-40(2 2)4)35-29(46)23-15-20(17- 41(23)5)36-30(47)25-26(44 )21(18-42(25)6)37-31(48)2 7-33-11-13-39(27)3/h11,13 -18,44H,7-10,12H2,1-6H3,( H,32,43)(H,34,45)(H,35,46 )(H,36,47)(H,37,48); LNQWOHIRWNQTSI-UHFFFAOYSA-N |
Cn1ccnc1C(=O)Nc2cn(c(c2O)C(=O)Nc3cc(n(c3 )C)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)NCCCN( C)C)C; CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O) c2cc(NC(=O)c3n(C)cc(NC(=O)c4nccn4C)c3O)c n2C)cn1C |
~{N}-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxidanylidene-propyl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-4-oxidanyl-pyrrol-3-yl]-1-methyl-imidazole-2-carboxamide; IMIDAZOLE-HYDROXYPYRROLE-PYRROLE-PYRROLE-BETA ALANINE-DIMETHYLAMINO PROPYLAMIDE |
| 27524 |  HP2 ZINC000150343813 |
0 | C31 H41 N11 O6 | InChI=1S/C31H41N11O6/c1-3 8(2)12-7-9-32-24(43)8-10- 34-28(45)22-14-19(16-40(2 2)4)35-30(47)25-26(44)21( 18-42(25)6)37-29(46)23-15 -20(17-41(23)5)36-31(48)2 7-33-11-13-39(27)3/h11,13 -18,44H,7-10,12H2,1-6H3,( H,32,43)(H,34,45)(H,35,47 )(H,36,48)(H,37,46); WNWMZSNXDXZKBO-UHFFFAOYSA-N |
Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cn(c(c 3O)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)NCCCN( C)C)C; O=C(Nc3cc(C(=O)Nc2c(O)c(C(=O)Nc1c c(C(=O)NCCC(=O)NCCCN(C)C)n(c1)C)n(c2)C)n (c3)C)c4nccn4C; CN(C)CCCNC(=O)CCNC(=O)c1 cc(NC(=O)c2n(C)cc(NC(=O)c3cc(NC(=O)c4ncc n4C)cn3C)c2O)cn1C |
HYDROXYPYRROLE-IMIDAZOLE-PYRROLE POLYAMIDE; IMIDAZOLE-PYRROLE-HYDROXYPYRROLE-PYRROLE-BETA ALANINE-DIMETHYLAMINO PROPYLAMIDE |
| 27525 |  HP3 DB02159 |
0 | C3 H8 O2 | InChI=1/C3H8O2/c1-3(5)2-4 /h3-5H,2H2,1H3/t3-/m1/s1; DNIAPMSPPWPWGF-GSVOUGTGBJ |
CC(CO)O; C[C@@H](O)CO; C[CH](O)CO; C[C@H ](CO)O; OCC(O)C |
2,3-PROPANDIOL |
| 27526 |  HP4 |
3 | H2 O2 P | InChI=1S/H3O2P/c1-3-2/h3H 2,(H,1,2)/p-1; ACVYVLVWPXVTIT-UHFFFAOYSA-M |
[O-][PH2]=O | phosphinate; Hypophosphite |
| 27527 |  HP5 |
2 | C34 H32 Fe N4 O6 | InChI=1S/C34H34N4O6.Fe/c1 -7-21-16(2)26-14-31-34(20 (6)44-43)19(5)27(38-31)12 -24-17(3)22(8-10-32(39)40 )29(36-24)15-30-23(9-11-3 3(41)42)18(4)25(37-30)13- 28(21)35-26;/h7,12-15H,1, 6,8-11H2,2-5H3,(H5,35,36, 37,38,39,40,41,42,43);/q; +2/p-2/b24-12-,25-13-,26- 14-,27-12-,28-13-,29-15?, 30-15-,31-14-;; NXBKHEUPFTWXKQ-FPZTWHSASA-L |
OOC(\c3c(c2C=C1C(=C(CCC(=O)O)C7=N1[Fe]46 n2c3C=C5N4=C(C(=C5C)[C@H]=C)C=C8N6C(=C7) C(=C8C)CCC(O)=O)C)C)=C; CC1=C(CCC(O)=O)C 2=NC1=Cc3n4[Fe][N]5C(=CC6=NC(=Cc4c(c3C)C (=C)OO)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C; CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N@@]5C( =CC6=NC(=Cc4c(c3C)C(=C)OO)C(=C6C=C)C)C(= C(CCC(O)=O)C5=C2)C; Cc1c2n3c(c1C(=C)OO)C =C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5) C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)C= C)C |
Peroxidized Heme Form 2 |
| 27528 |  HP6 CHEMBL134658 ZINC000001691363 |
0 | C7 H16 | InChI=1S/C7H16/c1-3-5-7-6 -4-2/h3-7H2,1-2H3; IMNFDUFMRHMDMM-UHFFFAOYSA-N |
CCCCCCC | HEPTANE |
| 27529 |  HP7 ZINC000024617040 |
22 | C17 H25 N3 O18 P2 | InChI=1S/C17H25N3O18P2/c1 -5(21)18-8-10(24)11(25)13 (15(27)28)36-16(8)37-40(3 2,33)38-39(30,31)34-4-6-9 (23)12(26)14(35-6)20-3-2- 7(22)19-17(20)29/h2-3,6,8 -14,16,23-26H,4H2,1H3,(H, 18,21)(H,27,28)(H,30,31)( H,32,33)(H,19,22,29)/t6-, 8-,9-,10-,11+,12-,13+,14- ,16-/m1/s1; DZOGQXKQLXAPND-HHKCBAECSA-N |
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H] 1O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H ]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C( =O)O)O)O; CC(=O)N[C@@H]1[C@@H](O)[C@H](O )[C@H](O[C@@H]1O[P](O)(=O)O[P](O)(=O)OC[ C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)N C3=O)C(O)=O; CC(=O)NC1C(C(C(OC1OP(=O)(O) OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O) O)C(=O)O)O)O; O=C1C=CN(C(=O)N1)C2OC(C(O) C2O)COP(=O)(OP(=O)(OC3OC(C(=O)O)C(O)C(O) C3NC(=O)C)O)O; CC(=O)N[CH]1[CH](O)[CH](O )[CH](O[CH]1O[P](O)(=O)O[P](O)(=O)OC[CH] 2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)C(O )=O |
(2S,3S,4R,5R,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4-dihydroxy-oxane-2-carboxylic acid |
| 27530 |  HP8 CHEMBL1162041 ZINC000028865812 |
2 | C17 H18 N6 O9 S | InChI=1S/C17H18N6O9S/c18- 14-10-15(20-5-19-14)23(6- 21-10)17-13(27)12(26)9(32 -17)4-31-33(29,30)22-16(2 8)7-2-1-3-8(24)11(7)25/h1 -3,5-6,9,12-13,17,24-27H, 4H2,(H,22,28)(H2,18,19,20 )/t9-,12-,13-,17-/m1/s1; DDOFAAYVEMVKLG-DMEFTLKTSA-N |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)( =O)NC(=O)c4cccc(O)c4O)[C@@H](O)[C@H]3O; O=C(c1cccc(O)c1O)NS(=O)(=O)OCC4OC(n3cnc2 c(ncnc23)N)C(O)C4O; Nc1ncnc2n(cnc12)[CH] 3O[CH](CO[S](=O)(=O)NC(=O)c4cccc(O)c4O)[ CH](O)[CH]3O; c1cc(c(c(c1)O)O)C(=O)NS(=O )(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O; c1 cc(c(c(c1)O)O)C(=O)NS(=O)(=O)OC[C@@H]2[C @H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O |
5'-O-{[(2,3-dihydroxyphenyl)carbonyl]sulfamoyl}adenosine; 5'-O-[N-(2,3-dihydroxybenzoyl)sulfamoyl] adenosine |
| 27531 |  HP9 |
0 | C16 H12 F N O4 | InChI=1S/C16H12FNO4/c17-9 -2-4-14-11(7-9)15(19)10-5 -8(1-3-13(10)22-14)6-12(1 8)16(20)21/h1-5,7,12H,6,1 8H2,(H,20,21)/t12-/m0/s1; BHLMSYCQBMXWKV-LBPRGKRZSA-N |
c1cc2c(cc1C[C@@H](C(=O)O)N)C(=O)c3cc(ccc 3O2)F; c1cc2c(cc1CC(C(=O)O)N)C(=O)c3cc(c cc3O2)F; N[CH](Cc1ccc2Oc3ccc(F)cc3C(=O)c 2c1)C(O)=O; N[C@@H](Cc1ccc2Oc3ccc(F)cc3C (=O)c2c1)C(O)=O |
(2S)-2-azanyl-3-(7-fluoranyl-9-oxidanylidene-xanthen-2-yl)propanoic acid |
| 27532 |  HPA CHEMBL1427 DB04076 ZINC000018153302 |
84 | C5 H4 N4 O | InChI=1S/C5H4N4O/c10-5-3- 4(7-1-6-3)8-2-9-5/h1-2H,( H2,6,7,8,9,10); FDGQSTZJBFJUBT-UHFFFAOYSA-N |
O=C1c2c(N=CN1)ncn2; c1[nH]c2c(n1)N=CNC2= O; O=C1NC=Nc2nc[nH]c12 |
HYPOXANTHINE |
| 27533 |  HPB |
0 | C10 H15 N O | InChI=1/C10H15NO/c1-8(12) 10(11)7-9-5-3-2-4-6-9/h2- 6,8,10,12H,7,11H2,1H3/t8- ,10+/m1/s1; SMZUMFSKQVVOOV-SCZZXKLOBX |
CC(C(Cc1ccccc1)N)O; C[C@H]([C@H](Cc1cccc c1)N)O; C[CH](O)[CH](N)Cc1ccccc1; C[C@@H ](O)[C@@H](N)Cc1ccccc1; OC(C(N)Cc1ccccc1 )C |
2-HYDROXY-3-AMINO-4-PHENYL BUTANE |
| 27534 |  HPC |
0 | C10 H13 N O | InChI=1/C10H13NO/c1-8(12) 10(11)7-9-5-3-2-4-6-9/h2- 6,10H,7,11H2,1H3/t10-/m0/ s1; RTUDQBPZFFIRAD-JTQLQIEIBF |
O=C(C(N)Cc1ccccc1)C; CC(=O)C(Cc1ccccc1)N ; CC(=O)[C@@H](N)Cc1ccccc1; CC(=O)[C@H]( Cc1ccccc1)N; CC(=O)[CH](N)Cc1ccccc1 |
3-AMINO-4-PHENYL-BUTAN-2-ONE |
| 27535 |  HPD DB04087 |
8 | C5 H13 O7 P | InChI=1S/C5H13O7P/c6-2-1- 4(7)5(8)3-12-13(9,10)11/h 4-8H,1-3H2,(H2,9,10,11)/t 4-,5+/m0/s1; YCHBTVQJICBXEI-CRCLSJGQSA-N |
O=P(O)(O)OCC(O)C(O)CCO; OCC[CH](O)[CH](O )CO[P](O)(O)=O; C(CO)C(C(COP(=O)(O)O)O)O ; C(CO)[C@@H]([C@@H](COP(=O)(O)O)O)O; OC C[C@H](O)[C@H](O)CO[P](O)(O)=O |
1-HYDROXY-PENTANE-3,4-DIOL-5-PHOSPHATE; OPEN FORM OF 2'-DEOXY-RIBOFURANOSE-5'-PHOSPHATE |
| 27536 |  HPE CHEMBL1233389 ZINC000008075874 |
0 | C10 H13 N O2 | InChI=1S/C10H13NO2/c11-9( 10(12)13)7-6-8-4-2-1-3-5- 8/h1-5,9H,6-7,11H2,(H,12, 13)/t9-/m0/s1; JTTHKOPSMAVJFE-VIFPVBQESA-N |
c1ccc(cc1)CCC(C(=O)O)N; N[CH](CCc1ccccc1 )C(O)=O; N[C@@H](CCc1ccccc1)C(O)=O; O=C( O)C(N)CCc1ccccc1; c1ccc(cc1)CC[C@@H](C(= O)O)N |
HOMOPHENYLALANINE |
| 27537 |  HPF ZINC000033913600 |
1 | C9 H14 N O7 P | InChI=1S/C9H14NO7P/c11-7- 4-2-1-3-6(7)10-9(13)8(12) 5-17-18(14,15)16/h1-4,8-1 3H,5H2,(H2,14,15,16)/t8-, 9-/m1/s1; SPOVITMZOKMJPQ-RKDXNWHRSA-N |
c1ccc(c(c1)N[C@@H]([C@@H](COP(=O)(O)O)O) O)O; O=P(O)(O)OCC(O)C(O)Nc1ccccc1O; O[C@ H](CO[P](O)(O)=O)[C@@H](O)Nc1ccccc1O; c1 ccc(c(c1)NC(C(COP(=O)(O)O)O)O)O; O[CH](C O[P](O)(O)=O)[CH](O)Nc1ccccc1O |
1-[(2-HYDROXYLPHENYL)AMINO]3-GLYCEROLPHOSPHATE |
| 27538 |  HPG CHEMBL379652 DB02774 |
0 | C3 H8 O2 | InChI=1/C3H8O2/c4-2-1-3-5 /h4-5H,1-3H2; YPFDHNVEDLHUCE-UHFFFAOYAS |
C(CO)CO; OCCCO | HYDROXYPROPYLOXY GROUP |
| 27539 |  HPH DB07910 ZINC000002046783 |
6 | C9 H13 N O2 | InChI=1S/C9H13NO2/c10-8(9 (11)12)6-7-4-2-1-3-5-7/h1 -5,8-9,11-12H,6,10H2/t8-/ m0/s1; IFTWVTAUEXLCHB-QMMMGPOBSA-N |
N[C@@H](Cc1ccccc1)C(O)O; c1ccc(cc1)CC(C( O)O)N; c1ccc(cc1)C[C@@H](C(O)O)N; N[CH]( Cc1ccccc1)C(O)O; OC(O)C(N)Cc1ccccc1 |
(2S)-2-amino-3-phenylpropane-1,1-diol; (2S)-2-amino-3-phenylpropane-1,1-diol |
| 27540 |  HPI DB02307 ZINC000012501888 |
1 | C23 H27 N3 O6 | InChI=1S/C23H27N3O6/c24-2 1(29)18(14-20(27)28)26-22 (30)19(13-16-9-5-2-6-10-1 6)25-17(23(31)32)12-11-15 -7-3-1-4-8-15/h1-10,17-19 ,25H,11-14H2,(H2,24,29)(H ,26,30)(H,27,28)(H,31,32) /t17-,18-,19-/m0/s1; FOJUHLDAXGNCIP-FHWLQOOXSA-N |
c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](Cc2ccc cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N; NC(=O)[ CH](CC(O)=O)NC(=O)[CH](Cc1ccccc1)N[CH](C Cc2ccccc2)C(O)=O; NC(=O)[C@H](CC(O)=O)NC (=O)[C@H](Cc1ccccc1)N[C@@H](CCc2ccccc2)C (O)=O; O=C(O)CC(C(=O)N)NC(=O)C(NC(C(=O)O )CCc1ccccc1)Cc2ccccc2; c1ccc(cc1)CCC(C(= O)O)NC(Cc2ccccc2)C(=O)NC(CC(=O)O)C(=O)N |
N-(1-CARBOXY-3-PHENYLPROPYL)PHENYLALANYL-ALPHA-ASPARAGINE |
| 27541 |  HPJ CHEMBL2203964 ZINC000095560335 |
4 | C22 H21 N3 O3 | InChI=1S/C22H21N3O3/c1-28 -11-5-9-24-10-8-17-12-19( 15-23-22(17)24)20-13-18(1 4-21(26)25(20)27)16-6-3-2 -4-7-16/h2-4,6-8,10,12-15 ,27H,5,9,11H2,1H3; MIWLVFZOCHMICD-UHFFFAOYSA-N |
COCCCn1ccc2cc(cnc12)C3=CC(=CC(=O)N3O)c4c cccc4; COCCCn1ccc2c1ncc(c2)C3=CC(=CC(=O) N3O)c4ccccc4; O=C4C=C(c1ccccc1)C=C(c2cc3 ccn(c3nc2)CCCOC)N4O |
1-hydroxy-6-[1-(3-methoxypropyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-phenylpyridin-2(1H)-one |
| 27542 |  HPK DB07911 |
6 | C12 H9 O4 | InChI=1S/C12H10O4/c13-10( 9-5-2-1-3-6-9)7-4-8-11(14 )12(15)16/h1-6,8H,7H2,(H, 15,16)/p-1/b8-4+; QPGAZPBFRAAJBD-XBXARRHUSA-M |
[O-]C(=O)C(=O)C=CCC(=O)c1ccccc1; [O-]C(= O)C(=O)/C=C/CC(=O)c1ccccc1; O=C(c1ccccc1 )C\C=C\C(=O)C([O-])=O; c1ccc(cc1)C(=O)C\ C=C\C(=O)C(=O)[O-]; c1ccc(cc1)C(=O)CC=CC (=O)C(=O)[O-] |
(3E)-2,6-DIOXO-6-PHENYLHEX-3-ENOATE |
| 27543 |  HPL CHEMBL43719 DB04105 ZINC000001598919 |
2 | C8 H17 N O | InChI=1S/C8H17NO/c1-2-3-4 -5-6-7-9-8-10/h8H,2-7H2,1 H3,(H,9,10); YAUHDTOEJHVKJO-UHFFFAOYSA-N |
CCCCCCCNC=O; O=CNCCCCCCC | HEPTYLFORMAMIDE; N-HEPTYLFORMAMIDE |
| 27544 |  HPM CHEMBL427212 ZINC000016051861 |
2 | C28 H31 N7 O4 | InChI=1S/C28H31N7O4/c1-38 -24-12-22-23(13-25(24)39- 17-21(36)16-35-10-6-3-7-1 1-35)31-18-32-26(22)33-20 -14-29-28(30-15-20)34-27( 37)19-8-4-2-5-9-19/h2,4-5 ,8-9,12-15,18,21,36H,3,6- 7,10-11,16-17H2,1H3,(H,31 ,32,33)(H,29,30,34,37)/t2 1-/m0/s1; WHHFZOIADLFZRX-NRFANRHFSA-N |
COc1cc2c(cc1OCC(CN3CCCCC3)O)ncnc2Nc4cnc( nc4)NC(=O)c5ccccc5; COc1cc2c(Nc3cnc(NC(= O)c4ccccc4)nc3)ncnc2cc1OC[C@@H](O)CN5CCC CC5; COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3) ncnc2cc1OC[CH](O)CN5CCCCC5; COc1cc2c(cc1 OC[C@H](CN3CCCCC3)O)ncnc2Nc4cnc(nc4)NC(= O)c5ccccc5; O=C(c1ccccc1)Nc2ncc(cn2)Nc5n cnc4cc(OCC(O)CN3CCCCC3)c(OC)cc45 |
N-{5-[(7-{[(2S)-2-HYDROXY-3-PIPERIDIN-1-YLPROPYL]OXY}-6-METHOXYQUINAZOLIN-4-YL)AMINO]PYRIMIDIN-2-YL}BENZAMIDE |
| 27545 |  HPN CHEMBL238502 DB02641 ZINC000001672870 |
1 | C7 H15 N O | InChI=1S/C7H15NO/c1-2-3-4 -5-6-7(8)9/h2-6H2,1H3,(H2 ,8,9); AEDIXYWIVPYNBI-UHFFFAOYSA-N |
CCCCCCC(=O)N; O=C(N)CCCCCC; CCCCCCC(N)=O | HEPTANAMIDE |
| 27546 |  HPO DB07912 ZINC000024708839 |
1 | C7 H15 O4 P | InChI=1S/C7H15O4P/c1-2-3- 4-5-7(8)6-12(9,10)11/h2-6 H2,1H3,(H2,9,10,11); ACMQFLCUSWMWKH-UHFFFAOYSA-N |
CCCCCC(=O)CP(=O)(O)O; O=C(CCCCC)CP(=O)(O )O; CCCCCC(=O)C[P](O)(O)=O |
2-OXOHEPTYLPHOSPHONIC ACID |
| 27547 |  HPP CHEMBL1172560 DB03897 ZINC000008383206 |
8 | C9 H10 O3 | InChI=1S/C9H10O3/c10-8-4- 1-7(2-5-8)3-6-9(11)12/h1- 2,4-5,10H,3,6H2,(H,11,12); NMHMNPHRMNGLLB-UHFFFAOYSA-N |
O=C(O)CCc1ccc(O)cc1; c1cc(ccc1CCC(=O)O)O ; OC(=O)CCc1ccc(O)cc1 |
HYDROXYPHENYL PROPIONIC ACID |
| 27548 |  HPQ DB07913 ZINC000044460088 |
0 | C11 H15 N O | InChI=1S/C11H15NO/c1-9(13 )11(12)8-7-10-5-3-2-4-6-1 0/h2-6,11H,7-8,12H2,1H3/t 11-/m0/s1; ZDTWNRLBYDWRII-NSHDSACASA-N |
CC(=O)C(CCc1ccccc1)N; CC(=O)[C@@H](N)CCc 1ccccc1; CC(=O)[C@H](CCc1ccccc1)N; CC(=O )[CH](N)CCc1ccccc1; O=C(C(N)CCc1ccccc1)C |
HOMOPHENYLALANINYLMETHANE |
| 27549 |  HPR DB02472 ZINC000038321449 |
2 | C10 H14 N4 O5 | InChI=1S/C10H14N4O5/c15-1 -4-6(16)7(17)10(19-4)14-3 -13-5-8(14)11-2-12-9(5)18 /h2,4,6-7,10,13,15-17H,1, 3H2,(H,11,12,18)/t4-,6-,7 -,10-/m1/s1; ZWTNXGIZBOQCAJ-KQYNXXCUSA-N |
c1nc2c(c(n1)O)NCN2[C@H]3[C@@H]([C@@H]([C @H](O3)CO)O)O; c1nc2c(c(n1)O)NCN2C3C(C(C (O3)CO)O)O; OC[CH]1O[CH]([CH](O)[CH]1O)N 2CNc3c(O)ncnc23; Oc3ncnc1c3NCN1C2OC(C(O) C2O)CO; OC[C@H]1O[C@H]([C@H](O)[C@@H]1O) N2CNc3c(O)ncnc23 |
6-HYDROXY-7,8-DIHYDRO PURINE NUCLEOSIDE |
| 27550 |  HPS CHEMBL26128 DB03298 ZINC000001529512 |
4 | C6 H7 O4 P | InChI=1S/C6H7O4P/c7-11(8, 9)10-6-4-2-1-3-5-6/h1-5H, (H2,7,8,9); CMPQUABWPXYYSH-UHFFFAOYSA-N |
O=P(Oc1ccccc1)(O)O; c1ccc(cc1)OP(=O)(O)O ; O[P](O)(=O)Oc1ccccc1 |
PHENYL DIHYDROGEN PHOSPHATE; PHENYLPHOSPHATE |
| 27551 |  HPT DB04139 |
2 | C8 H12 N2 O3 | InChI=1S/C8H12N2O3/c1-5-6 (3-2-4-11)9-8(13)10-7(5)1 2/h11H,2-4H2,1H3,(H2,9,10 ,12,13); OIEJBPVNLZZLGQ-UHFFFAOYSA-N |
CC1=C(CCCO)NC(=O)NC1=O; CC1=C(NC(=O)NC1= O)CCCO; O=C1NC(=C(C(=O)N1)C)CCCO |
6-HYDROXYPROPYLTHYMINE |
| 27552 |  HPU ZINC000095921437 |
8 | C18 H16 N2 O4 S | InChI=1S/C18H16N2O4S/c1-2 5(23,24)19-16-9-5-8-14(10 -16)17-11-15(12-18(21)20( 17)22)13-6-3-2-4-7-13/h2- 12,19,22H,1H3; MDYXMYBWSBAIMZ-UHFFFAOYSA-N |
C[S](=O)(=O)Nc1cccc(c1)C2=CC(=CC(=O)N2O) c3ccccc3; O=C3C=C(c1ccccc1)C=C(c2cccc(NS (=O)(=O)C)c2)N3O; CS(=O)(=O)Nc1cccc(c1)C 2=CC(=CC(=O)N2O)c3ccccc3 |
N-[3-(1-hydroxy-6-oxo-4-phenyl-1,6-dihydropyridin-2-yl)phenyl]methanesulfonamide |
| 27553 |  HPV ZINC000003869279 |
5 | C3 H5 O7 P | InChI=1S/C3H5O7P/c4-2(3(5 )6)1-10-11(7,8)9/h1H2,(H, 5,6)(H2,7,8,9); LFLUCDOSQPJJBE-UHFFFAOYSA-N |
C(C(=O)C(=O)O)OP(=O)(O)O; OC(=O)C(=O)CO[ P](O)(O)=O; O=P(O)(O)OCC(=O)C(=O)O |
2-oxo-3-(phosphonooxy)propanoic acid; Hydroxypyruvic acid phosphate |
| 27554 |  HPW ZINC000095921406 |
4 | C19 H19 N3 O6 S2 | InChI=1S/C19H19N3O6S2/c1- 29(25,26)20-16-8-15(9-17( 12-16)21-30(2,27)28)18-10 -14(11-19(23)22(18)24)13- 6-4-3-5-7-13/h3-12,20-21, 24H,1-2H3; AKWZUDBNQVPNBK-UHFFFAOYSA-N |
CS(=O)(=O)Nc1cc(cc(c1)NS(=O)(=O)C)C2=CC( =CC(=O)N2O)c3ccccc3; C[S](=O)(=O)Nc1cc(N [S](C)(=O)=O)cc(c1)C2=CC(=CC(=O)N2O)c3cc ccc3; O=C3C=C(c1ccccc1)C=C(c2cc(NS(=O)(= O)C)cc(NS(=O)(=O)C)c2)N3O |
N-[3-(1-Hydroxy-6-oxo-4-phenyl-1,6-dihydro-pyridin-2-yl)-5-methanesulfonylamino-phenyl]-methanesulfonamide |
| 27555 |  HPX DB07914 |
8 | C12 H10 O4 | InChI=1S/C12H10O4/c13-10( 9-5-2-1-3-6-9)7-4-8-11(14 )12(15)16/h1-8,14H,(H,15, 16)/b7-4+,11-8-; RDRDHXDYMGUCKE-KXBBGWRGSA-N |
OC(=O)C(/O)=C/C=C/C(=O)c1ccccc1; c1ccc(c c1)C(=O)/C=C/C=C(/C(=O)O)\O; OC(=O)C(O)= CC=CC(=O)c1ccccc1; c1ccc(cc1)C(=O)C=CC=C (C(=O)O)O; O=C(\C=C\C=C(/O)C(=O)O)c1cccc c1 |
(2Z,4E)-2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOIC ACID |
| 27556 |  HPY DB03939 ZINC000005835317 |
5 | C4 H6 N2 O2 | InChI=1S/C4H6N2O2/c7-3-1- 2-5-4(8)6-3/h1-3,7H,(H2,5 ,6,8)/t3-/m0/s1; DEAAWXYGBWCVJW-VKHMYHEASA-N |
C1=CNC(=O)N[C@H]1O; O=C1NC(O)C=CN1; O[CH ]1NC(=O)NC=C1; C1=CNC(=O)NC1O; O[C@@H]1N C(=O)NC=C1 |
4-HYDROXY-3,4-DIHYDRO-1H-PYRIMIDIN-2-ONE |
| 27557 |  HPZ DB07915 ZINC000100036081 |
1 | C12 H10 O4 | InChI=1S/C12H10O4/c13-10( 9-5-2-1-3-6-9)7-4-8-11(14 )12(15)16/h1-8,14H,(H,15, 16)/b7-4+,11-8+; RDRDHXDYMGUCKE-VCABWLAWSA-N |
c1ccc(cc1)C(=O)\C=C\C=C(/C(=O)O)\O; OC(= O)C(O)=CC=CC(=O)c1ccccc1; c1ccc(cc1)C(=O )C=CC=C(C(=O)O)O; OC(=O)C(\O)=C/C=C/C(=O )c1ccccc1; O=C(\C=C\C=C(\O)C(=O)O)c1cccc c1 |
(2E,4E)-2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOIC ACID |
| 27558 |  HQ CHEMBL1233401 DB07918 |
0 | C16 H21 N O2 | InChI=1/C16H21NO2/c1-2-3- 4-5-6-9-13-12-16(18)14-10 -7-8-11-15(14)17(13)19/h7 -8,10-12,18H,2-6,9H2,1H3; NZPACTGCRWDXCJ-UHFFFAOYAL |
CCCCCCCc1cc(O)c2ccccc2[n+]1[O-]; CCCCCCC c1cc(c2ccccc2[n+]1[O-])O; [O-][n+]2c1ccc cc1c(O)cc2CCCCCCC |
2-HEPTYL-1,4-DIHYDROXY-QUINOLINIUM |
| 27559 |  HQ0 CHEMBL5201276 |
2 | C9 H12 N2 O2 | InChI=1S/C9H12N2O2/c1-3-4 -5-11-7(2)6-10-8(11)9(12) 13/h3,6H,1,4-5H2,2H3,(H,1 2,13); KKHWONYZFGWILM-UHFFFAOYSA-N |
Cc1cnc(n1CCC=C)C(=O)O; Cc1cnc(n1CCC=C)C( O)=O |
1-but-3-enyl-5-methyl-imidazole-2-carboxylic acid |
| 27560 |  HQ2 CHEMBL1315670 ZINC000064492130 |
2 | C14 H15 N3 O3 | InChI=1S/C14H15N3O3/c18-1 2-2-1-10(14(19)20)11-7-9( 8-16-13(11)12)17-5-3-15-4 -6-17/h1-2,7-8,15,18H,3-6 H2,(H,19,20); TUTIPJBLHAOGRW-UHFFFAOYSA-N |
O=C(O)c2c1cc(cnc1c(O)cc2)N3CCNCC3; c1cc( c2c(c1C(=O)O)cc(cn2)N3CCNCC3)O; OC(=O)c1 ccc(O)c2ncc(cc12)N3CCNCC3 |
8-hydroxy-3-(piperazin-1-yl)quinoline-5-carboxylic acid |
| 27561 |  HQ3 CHEMBL5201405 |
2 | C12 H12 N2 O2 | InChI=1S/C12H12N2O2/c1-9- 7-13-11(12(15)16)14(9)8-1 0-5-3-2-4-6-10/h2-7H,8H2, 1H3,(H,15,16); XEZPQNRXMLVHHC-UHFFFAOYSA-N |
Cc1cnc(n1Cc2ccccc2)C(=O)O; Cc1cnc(n1Cc2c cccc2)C(O)=O |
5-methyl-1-(phenylmethyl)imidazole-2-carboxylic acid |
| 27562 |  HQ5 CHEMBL4465674 |
1 | C15 H25 N5 O8 S | InChI=1S/C15H25N5O8S/c1-7 (2)5-8(16)13(23)19-29(25, 26)27-6-9-11(21)12(22)14( 28-9)20-4-3-10(17)18-15(2 0)24/h3-4,7-9,11-12,14,21 -22H,5-6,16H2,1-2H3,(H,19 ,23)(H2,17,18,24)/t8-,9+, 11+,12+,14+/m0/s1; GAMJBGGTDXDZPE-XKYXEJCGSA-N |
CC(C)CC(C(=O)NS(=O)(=O)OCC1C(C(C(O1)N2C= CC(=NC2=O)N)O)O)N; CC(C)C[C@@H](C(=O)NS( =O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2 C=CC(=NC2=O)N)O)O)N; CC(C)C[C@H](N)C(=O) N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H ]1O)N2C=CC(=NC2=O)N; CC(C)C[CH](N)C(=O)N [S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2 C=CC(=NC2=O)N |
5'-O-(N-(L-Leucyl)-Sulfamoyl)Cytidine |
| 27563 |  HQ6 CHEMBL541702 ZINC000059124821 |
2 | C9 H18 N2 O5 | InChI=1S/C9H18N2O5/c1-4(1 3)11-7-6(14)2-10-5(3-12)8 (15)9(7)16/h5-10,12,14-16 H,2-3H2,1H3,(H,11,13)/t5- ,6-,7+,8-,9-/m1/s1; RJAFVDFBXXHCRJ-SYHAXYEDSA-N |
O=C(NC1C(O)C(O)C(NCC1O)CO)C; CC(=O)NC1C( CNC(C(C1O)O)CO)O; CC(=O)N[C@H]1[C@@H](CN [C@@H]([C@H]([C@@H]1O)O)CO)O; CC(=O)N[CH ]1[CH](O)CN[CH](CO)[CH](O)[CH]1O; CC(=O) N[C@H]1[C@H](O)CN[C@H](CO)[C@@H](O)[C@@H ]1O |
N-[(3R,4S,5R,6R,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)azepan-4-yl]acetamide |
| 27564 |  HQ7 CHEMBL4100286 |
2 | C26 H30 F N3 O5 | InChI=1S/C26H30FN3O5/c1-2 6(2)11-9-15-13-16(14-18(2 7)23(15)26)28-25(34)24-17 -7-8-20(35-3)29-19(17)10- 12-30(24)21(31)5-4-6-22(3 2)33/h7-8,13-14,24H,4-6,9 -12H2,1-3H3,(H,28,34)(H,3 2,33)/t24-/m1/s1; BENOEPUDOPGLCP-XMMPIXPASA-N |
c1c(OC)nc4c(c1)C(C(=O)Nc3cc2CCC(c2c(c3)F )(C)C)N(CC4)C(CCCC(O)=O)=O; COc1ccc2[C@@ H](N(CCc2n1)C(=O)CCCC(O)=O)C(=O)Nc3cc(F) c4c(CCC4(C)C)c3; CC1(CCc2c1c(cc(c2)NC(=O )C3c4ccc(nc4CCN3C(=O)CCCC(=O)O)OC)F)C; C C1(CCc2c1c(cc(c2)NC(=O)[C@H]3c4ccc(nc4CC N3C(=O)CCCC(=O)O)OC)F)C; COc1ccc2[CH](N( CCc2n1)C(=O)CCCC(O)=O)C(=O)Nc3cc(F)c4c(C CC4(C)C)c3 |
5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid |
| 27565 |  HQ8 CHEMBL1950778 ZINC000004097493 |
2 | C6 H12 O5 | InChI=1S/C6H12O5/c7-2-1-3 (8)5(10)6(11)4(2)9/h2-11H ,1H2/t2-,3-,4+,5+/m1/s1; IMPKVMRTXBRHRB-MBMOQRBOSA-N |
O[C@@H]1C[C@@H](O)[C@H](O)C(O)[C@H]1O; C 1[C@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O; O[CH]1C[CH](O)[CH](O)C(O)[CH]1O; C1C(C(C (C(C1O)O)O)O)O |
(1~{R},2~{S},4~{S},5~{R})-cyclohexane-1,2,3,4,5-pentol |
| 27566 |  HQ9 ZINC000095921368 |
1 | C8 H8 O4 | InChI=1S/C8H8O4/c9-6-1-2- 7(10)5(3-6)4-8(11)12/h1-3 ,7,10H,4H2,(H,11,12)/t7-/ m0/s1; SORMFPBLGIOKJT-ZETCQYMHSA-N |
O=C(O)CC1=CC(=O)C=CC1O; O[CH]1C=CC(=O)C= C1CC(O)=O; C1=CC(=O)C=C([C@H]1O)CC(=O)O; C1=CC(=O)C=C(C1O)CC(=O)O; O[C@H]1C=CC(= O)C=C1CC(O)=O |
2-(6-oxidanyl-3-oxidanylidene-cyclohexa-1,4-dien-1-yl)ethanoic acid |
| 27567 |  HQA ZINC000044699590 |
0 | C12 H12 N2 O3 | InChI=1S/C12H12N2O3/c13-9 (12(16)17)5-7-4-8-2-1-3-1 0(15)11(8)14-6-7/h1-4,6,9 ,15H,5,13H2,(H,16,17)/t9- /m0/s1; XLOULZPUVVVWES-VIFPVBQESA-N |
c1cc2cc(cnc2c(c1)O)CC(C(=O)O)N; N[CH](Cc 1cnc2c(O)cccc2c1)C(O)=O; c1cc2cc(cnc2c(c 1)O)C[C@@H](C(=O)O)N; N[C@@H](Cc1cnc2c(O )cccc2c1)C(O)=O; O=C(O)C(N)Cc1cc2cccc(O) c2nc1 |
3-(8-hydroxyquinolin-3-yl)-L-alanine |
| 27568 |  HQB CHEMBL4778413 |
3 | C12 H9 N5 O2 | InChI=1S/C12H9N5O2/c1-13- 12-15-6-8-4-7-5-14-3-2-9( 7)11(17(18)19)10(8)16-12/ h2-6H,1H3,(H,13,15,16); WJQCMHKMNXKJQR-UHFFFAOYSA-N |
CNc1ncc2cc3cnccc3c(c2n1)[N+]([O-])=O; CN c1ncc2cc3cnccc3c(c2n1)[N+](=O)[O-] |
~{N}-methyl-10-nitro-pyrido[3,4-g]quinazolin-2-amine |
| 27569 |  HQC DB07916 ZINC000016051414 |
2 | C24 H25 N3 O6 S | InChI=1S/C24H25N3O6S/c28- 14-16(13-21(30)31)26-23(3 2)17(20-8-4-12-34-20)6-1- 2-11-25-24(33)18-10-9-15- 5-3-7-19(29)22(15)27-18/h 3-5,7-10,12,14,16-17,29H, 1-2,6,11,13H2,(H,25,33)(H ,26,32)(H,30,31)/t16-,17- /m0/s1; QXMPYGCWDMKRMF-IRXDYDNUSA-N |
O=C(O)CC(C=O)NC(=O)C(c1sccc1)CCCCNC(=O)c 2nc3c(cc2)cccc3O; c1cc2ccc(nc2c(c1)O)C(= O)NCCCC[C@@H](c3cccs3)C(=O)N[C@@H](CC(=O )O)C=O; c1cc2ccc(nc2c(c1)O)C(=O)NCCCCC(c 3cccs3)C(=O)NC(CC(=O)O)C=O; OC(=O)C[CH]( NC(=O)[CH](CCCCNC(=O)c1ccc2cccc(O)c2n1)c 3sccc3)C=O; OC(=O)C[C@H](NC(=O)[C@@H](CC CCNC(=O)c1ccc2cccc(O)c2n1)c3sccc3)C=O |
3-{6-[(8-HYDROXY-QUINOLINE-2-CARBONYL)-AMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-4-OXO-BUTYRI ACID |
| 27570 |  HQD ZINC000016343276 |
9 | C10 H9 N O2 | InChI=1S/C10H9NO2/c1-6-9( 12)10(13)7-4-2-3-5-8(7)11 -6/h2-5,12H,1H3,(H,11,13); FSCXZVPPDJYLDD-UHFFFAOYSA-N |
CC1=C(O)C(=O)c2ccccc2N1; O=C2c1c(cccc1)N C(=C2O)C; CC1=C(C(=O)c2ccccc2N1)O |
3-HYDROXY-2-METHYLQUINOLIN-4(1H)-ONE |
| 27571 |  HQE CHEMBL537 DB09526 ZINC000005133378 |
16 | C6 H6 O2 | InChI=1S/C6H6O2/c7-5-1-2- 6(8)4-3-5/h1-4,7-8H; QIGBRXMKCJKVMJ-UHFFFAOYSA-N |
Oc1ccc(O)cc1; c1cc(ccc1O)O | benzene-1,4-diol |
| 27572 |  HQF CHEMBL5206719 |
4 | C12 H10 N4 O2 S | InChI=1S/C12H10N4O2S/c13- 12-15-8-2-1-7(5-9(8)19-12 )6-16-4-3-14-10(16)11(17) 18/h1-5H,6H2,(H2,13,15)(H ,17,18); AKDVYGWISHGCBY-UHFFFAOYSA-N |
c1cc2c(cc1Cn3ccnc3C(=O)O)sc(n2)N; Nc1sc2 cc(Cn3ccnc3C(O)=O)ccc2n1 |
1-[(2-azanyl-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylic acid |
| 27573 |  HQG ZINC000096015919 |
7 | C15 H24 N5 O17 P3 | InChI=1S/C15H24N5O17P3/c1 6-12-7-13(18-3-17-12)20(4 -19-7)14-10(23)8(21)5(34- 14)1-32-39(28,29)37-40(30 ,31)33-2-6-9(22)11(24)15( 35-6)36-38(25,26)27/h3-6, 8-11,14-15,21-24H,1-2H2,( H,28,29)(H,30,31)(H2,16,1 7,18)(H2,25,26,27)/t5-,6- ,8-,9-,10-,11-,14-,15-/m1 /s1; CUNFRFHBHMFVPH-KEOHHSTQSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H] ([C@H]([C@H](O4)OP(=O)(O)O)O)O)O)O)N; Nc 1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P ](O)(=O)OC[CH]4O[CH](O[P](O)(O)=O)[CH](O )[CH]4O)[CH](O)[CH]3O; C2(C(C(C(COP(O)(= O)OP(O)(=O)OCC1C(C(C(OP(=O)(O)O)O1)O)O)O 2)O)O)n3c4c(nc3)c(ncn4)N; c1nc(c2c(n1)n( cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C( C(C(O4)OP(=O)(O)O)O)O)O)O)N; Nc1ncnc2n(c nc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(= O)OC[C@H]4O[C@H](O[P](O)(O)=O)[C@H](O)[C @@H]4O)[C@@H](O)[C@H]3O |
[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate |
| 27574 |  HQH CHEMBL272733 ZINC000014655907 |
12 | C25 H37 N O4 | InChI=1S/C25H37NO4/c1-9-1 8(4)22(27)19(5)15-17(3)12 -10-11-16(2)13-14-21-20(6 )23(28)24(29-7)25(26-21)3 0-8/h9-10,12-13,15,19,22, 27H,11,14H2,1-8H3,(H,26,2 8)/b12-10+,16-13+,17-15+, 18-9+/t19-,22+/m1/s1; BBLGCDSLCDDALX-LKGBESRRSA-N |
COC1=C(OC)C(=O)C(=C(CC=C(C)CC=CC(C)=C[CH ](C)[CH](O)C(C)=CC)N1)C; COC1=C(OC)C(=O) C(=C(C\C=C(/C)C\C=C\C(C)=C\[C@@H](C)[C@@ H](O)C(/C)=C/C)N1)C; CC=C(C)C(C(C)C=C(C) C=CCC(=CCC1=C(C(=O)C(=C(N1)OC)OC)C)C)O; C/C=C(\C)/[C@@H]([C@H](C)/C=C(\C)/C=C/C/ C(=C/CC1=C(C(=O)C(=C(N1)OC)OC)C)/C)O |
Piericidin A |
| 27575 |  HQI ZINC000031776951 |
1 | C11 H10 N2 O2 | InChI=1S/C11H10N2O2/c1-7( 14)13-9-4-5-10(15)11-8(9) 3-2-6-12-11/h2-6,15H,1H3, (H,13,14); YATHWKGKLIXEFF-UHFFFAOYSA-N |
CC(=O)Nc1ccc(O)c2ncccc12; CC(=O)Nc1ccc(c 2c1cccn2)O |
N-(8-hydroxyquinolin-5-yl)acetamide; 8-hydroxyquinoline |
| 27576 |  HQJ CHEMBL4871575 ZINC000039132756 |
16 | C9 H7 Cl N2 | InChI=1S/C9H7ClN2/c10-8-3 -1-2-7(4-8)9-5-11-6-12-9/ h1-6H,(H,11,12); YAJYVAFOVNSPBQ-UHFFFAOYSA-N |
Clc1cccc(c1)c2c[nH]cn2; c1(cccc(c1)c2cnc n2)Cl; c1cc(cc(c1)Cl)c2c[nH]cn2 |
4-(3-chlorophenyl)-1H-imidazole |
| 27577 |  HQK CHEMBL225963 ZINC000001543237 |
4 | C19 H25 Cl N2 O S | InChI=1S/C19H25ClN2OS/c1- 18(2,3)14-9-7-13(8-10-14) 12-24-15-11-21-22(19(4,5) 6)17(23)16(15)20/h7-11H,1 2H2,1-6H3; DWFZBUWUXWZWKD-UHFFFAOYSA-N |
CC(C)(C)c1ccc(cc1)CSC2=C(C(=O)N(N=C2)C(C )(C)C)Cl; CC(C)(C)N1N=CC(=C(Cl)C1=O)SCc2 ccc(cc2)C(C)(C)C |
Pyridaben |
| 27578 |  HQL CHEMBL574003 DB07917 ZINC000003810035 |
4 | C22 H27 N5 O | InChI=1S/C22H27N5O/c1-3-8 -18(9-4-1)22(19-10-5-2-6- 11-19)28-20-13-16-27(17-1 4-20)15-7-12-21-23-25-26- 24-21/h1-6,8-11,20,22H,7, 12-17H2,(H,23,24,25,26); TZQGXAHOROZEKN-UHFFFAOYSA-N |
c1ccc(cc1)C(c2ccccc2)OC3CCN(CC3)CCCc4[nH ]nnn4; O(C2CCN(CCCc1nnnn1)CC2)C(c3ccccc3 )c4ccccc4; C(CN1CCC(CC1)OC(c2ccccc2)c3cc ccc3)Cc4[nH]nnn4 |
4-(BENZHYDRYLOXY)-1-[3-(1H-TETRAAZOL-5-YL)PROPYL]PIPERIDINE; HQL-79 |
| 27579 |  HQM |
4 | C28 H37 N3 O3 | InChI=1S/C28H37N3O3/c1-18 (2)17-31(22-7-5-4-6-8-22) 26-14-11-20(23-16-24(23)2 7(32)33)15-25(26)30-28(34 )29-21-12-9-19(3)10-13-21 /h9-15,18,22-24H,4-8,16-1 7H2,1-3H3,(H,32,33)(H2,29 ,30,34)/t23-,24-/m1/s1; AHNMZQOTEVUTJH-DNQXCXABSA-N |
Cc1ccc(cc1)NC(=O)Nc2cc(ccc2N(CC(C)C)C3CC CCC3)[C@H]4C[C@H]4C(=O)O; CC(C)CN(C1CCCC C1)c3c(cc(C2C(C2)C(O)=O)cc3)NC(=O)Nc4ccc (cc4)C; CC(C)CN(C1CCCCC1)c2ccc(cc2NC(=O) Nc3ccc(C)cc3)[C@H]4C[C@H]4C(O)=O; CC(C)C N(C1CCCCC1)c2ccc(cc2NC(=O)Nc3ccc(C)cc3)[ CH]4C[CH]4C(O)=O; Cc1ccc(cc1)NC(=O)Nc2cc (ccc2N(CC(C)C)C3CCCCC3)C4CC4C(=O)O |
(1R,2S)-2-(4-[cyclohexyl(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid |
| 27580 |  HQN CHEMBL3092389 ZINC000000388437 |
1 | C6 H6 O3 | InChI=1S/C6H6O3/c7-4-1-2- 5(8)6(9)3-4/h1-3,7-9H; GGNQRNBDZQJCCN-UHFFFAOYSA-N |
c1cc(c(cc1O)O)O; Oc1cc(O)c(O)cc1; Oc1ccc (O)c(O)c1 |
benzene-1,2,4-triol |
| 27581 |  HQO CHEMBL1233401 DB07918 ZINC000001529909 |
18 | C16 H21 N O2 | InChI=1S/C16H21NO2/c1-2-3 -4-5-6-9-13-12-16(18)14-1 0-7-8-11-15(14)17(13)19/h 7-8,10-12,18H,2-6,9H2,1H3; NZPACTGCRWDXCJ-UHFFFAOYSA-N |
CCCCCCCc1cc(O)c2ccccc2[n+]1[O-]; CCCCCCC c1cc(c2ccccc2[n+]1[O-])O; [O-][n+]2c1ccc cc1c(O)cc2CCCCCCC |
2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE; 2-HEPTYL-1-OXY-QUINOLIN-4-OL |
| 27582 |  HQP |
0 | C21 H17 N7 | InChI=1S/C21H17N7/c22-12- 13-5-9-15(10-6-13)23-21-2 4-17-4-2-1-3-16(17)20(26- 21)25-19-11-18(27-28-19)1 4-7-8-14/h1-6,9-11,13-14H ,7-8H2,(H2,24,25,26,27,28 )/b23-15-; SEECYRBHJSWALR-HAHDFKILSA-N |
c1ccc2c(c1)c(nc(n2)N=C3C=CC(C=C3)C#N)Nc4 cc([nH]n4)C5CC5; N#CC5C=C/C(=N/c2nc1c(cc cc1)c(n2)Nc3nnc(c3)C4CC4)C=C5; N#CC1C=CC (C=C1)=Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5 n2 |
4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN-2-YL}IMINO)CYCLOHEXA-2,5-DIENE-1-CARBONITRILE |
| 27583 |  HQQ CHEMBL176467 DB03368 |
3 | C17 H14 N2 O4 | InChI=1S/C17H14N2O4/c1-17 (14(20)18-16(22)19-15(17) 21)11-7-9-13(10-8-11)23-1 2-5-3-2-4-6-12/h2-10H,1H3 ,(H2,18,19,20,21,22); RTBMLCLTYAPKIF-UHFFFAOYSA-N |
CC1(C(=O)NC(=O)NC1=O)c2ccc(Oc3ccccc3)cc2 ; CC1(C(=O)NC(=O)NC1=O)c2ccc(cc2)Oc3cccc c3; O=C1NC(=O)NC(=O)C1(c3ccc(Oc2ccccc2)c c3)C |
5-METHYL-5-(4-PHENOXY-PHENYL)-PYRIMIDINE-2,4,6-TRIONE |
| 27584 |  HQR CHEMBL5187384 |
1 | C9 H12 N2 O2 | InChI=1S/C9H12N2O2/c1-3-4 -5-11-6-7(2)10-8(11)9(12) 13/h3,6H,1,4-5H2,2H3,(H,1 2,13); SPRYXRMJQASWIM-UHFFFAOYSA-N |
Cc1cn(CCC=C)c(n1)C(O)=O; Cc1cn(c(n1)C(=O )O)CCC=C |
1-but-3-enyl-4-methyl-imidazole-2-carboxylic acid |
| 27585 |  HQS CHEMBL4452336 |
6 | C11 H12 Br F N6 O4 S2 | InChI=1S/C11H12BrFN6O4S2/ c12-7-5-6(1-2-8(7)13)16-1 0(17-20)9-11(19-23-18-9)2 4-4-3-15-25(14,21)22/h1-2 ,5,15,20H,3-4H2,(H,16,17) (H2,14,21,22); WSIGGURFGMNQNZ-UHFFFAOYSA-N |
C(Sc2c(C(\Nc1ccc(F)c(c1)Br)=N\O)non2)CNS (N)(=O)=O; c1cc(c(cc1NC(=NO)c2c(non2)SCC NS(=O)(=O)N)Br)F; N[S](=O)(=O)NCCSc1nonc 1C(Nc2ccc(F)c(Br)c2)=NO; c1cc(c(cc1N/C(= N\O)/c2c(non2)SCCNS(=O)(=O)N)Br)F; N[S]( =O)(=O)NCCSc1nonc1/C(Nc2ccc(F)c(Br)c2)=N /O |
N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]sulfanyl}-1,2,5-oxadiazole-3-carboximidamide |
| 27586 |  HQT CHEMBL3326438 ZINC000221804656 |
1 | C9 H7 N O S | InChI=1S/C9H7NOS/c11-10-6 -5-7-3-1-2-4-8(7)9(10)12/ h1-6,11H; RTPXYUZLLYULJQ-UHFFFAOYSA-N |
c1ccc2c(c1)C=CN(C2=S)O; ON1C=Cc2ccccc2C1 =S; S=C1c2ccccc2C=CN1O |
2-hydroxyisoquinoline-1(2H)-thione |
| 27587 |  HQU ZINC000003647272 |
0 | C10 H7 N O3 | InChI=1S/C10H7NO3/c12-8-5 -6-3-1-2-4-7(6)11-9(8)10( 13)14/h1-5,12H,(H,13,14); WHKZBVQIMVUGIH-UHFFFAOYSA-N |
c1ccc2c(c1)cc(c(n2)C(=O)O)O; OC(=O)c1nc2 ccccc2cc1O; O=C(O)c1nc2ccccc2cc1O |
3-HYDROXYQUINALDIC ACID |
| 27588 |  HQV |
1 | C19 H29 N3 O16 P2 S | InChI=1S/C19H29N3O16P2S/c 1-2-3-10(24)20-12-15(28)1 4(27)9(6-23)41-18(12)37-4 0(33,34)38-39(31,32)35-7- 8-13(26)16(29)17(36-8)22- 5-4-11(25)21-19(22)30/h2- 5,8-9,12-18,23,26-29H,6-7 H2,1H3,(H,20,24)(H,31,32) (H,33,34)(H,21,25,30)/b3- 2+/t8-,9-,12-,13-,14-,15- ,16-,17-,18+/m1/s1; AFVRCJQTNTUWNQ-PIXURASRSA-N |
C/C=C/C(=O)N[C@@H]1[C@H]([C@@H]([C@H](S[ C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([ C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O) O; CC=CC(=O)NC1C(C(C(SC1OP(=O)(O)OP(=O)( O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O) O; CC=CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO) S[CH]1O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH] ([CH](O)[CH]2O)N3C=CC(=O)NC3=O; C\C=C\C( =O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)S[ C@@H]1O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@ H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O; C(C 2C(C(C(N1C=CC(=O)NC1=O)O2)O)O)OP(OP(OC3C (C(O)C(O)C(CO)S3)NC([C@H]=CC)=O)(O)=O)(= O)O |
(2S,3R,4R,5S,6R)-3-[(2E)-but-2-enoylamino]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
| 27589 |  HQW ZINC000004025640 |
3 | C22 H23 N O6 | InChI=1S/C22H23NO6/c1-13( 9-16-5-7-18(8-6-16)23(25) 26)10-17-11-19(28-12-17)2 1-14(2)20(24)15(3)22(27-4 )29-21/h5-10,19H,11-12H2, 1-4H3/b13-9+,17-10-/t19-/ m1/s1; GQKXCBCSVYJUMI-WACKOAQBSA-N |
CC1=C(OC(=C(C1=O)C)OC)C2CC(=CC(=Cc3ccc(c c3)[N+](=O)[O-])C)CO2; COC1=C(C)C(=O)C(= C(O1)[CH]2CC(CO2)=CC(C)=Cc3ccc(cc3)[N+]( [O-])=O)C; COC1=C(C)C(=O)C(=C(O1)[C@H]2C /C(CO2)=C/C(C)=C/c3ccc(cc3)[N+]([O-])=O) C; CC1=C(OC(=C(C1=O)C)OC)[C@H]2C/C(=C/C( =C/c3ccc(cc3)[N+](=O)[O-])/C)/CO2 |
Aureothin |
| 27590 |  HQX |
1 | C11 H17 Br N2 O2 | InChI=1S/C11H17BrN2O2/c1- 4-8(2)10(14-9(3)15)11(16) 13-7-5-6-12/h8,10H,4,7H2, 1-3H3,(H,13,16)(H,14,15)/ t8-,10-/m0/s1; RXUWJGHXIHPACB-WPRPVWTQSA-N |
CC[C@H](C)[C@@H](C(=O)NCC#CBr)NC(=O)C; C C[C@H](C)[C@H](NC(C)=O)C(=O)NCC#CBr; CC[ CH](C)[CH](NC(C)=O)C(=O)NCC#CBr; CCC(C)C (C(=O)NCC#CBr)NC(=O)C |
(2~{S},3~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)-3-methyl-pentanamide |
| 27591 |  HQY CHEMBL310555 DB11145 ZINC000000008492 |
10 | C9 H7 N O | InChI=1S/C9H7NO/c11-8-5-1 -3-7-4-2-6-10-9(7)8/h1-6, 11H; MCJGNVYPOGVAJF-UHFFFAOYSA-N |
Oc1cccc2cccnc12; c1cc2cccnc2c(c1)O | quinolin-8-ol; 8-hydroxyquinoline |
| 27592 |  HQZ ZINC000205191295 |
4 | C3 H11 B N O5 S | InChI=1S/C3H11BNO5S/c1-3( 4(6,7)8)5-11(2,9)10/h3,5- 8H,1-2H3/q-1/t3-/m1/s1; ZTYRBLZCLIYDCR-GSVOUGTGSA-N |
[B-]([C@@H](C)NS(=O)(=O)C)(O)(O)O; [B-]( C(C)NS(=O)(=O)C)(O)(O)O; C[CH](N[S](C)(= O)=O)[B-](O)(O)O; C[C@@H](N[S](C)(=O)=O) [B-](O)(O)O; O=S(=O)(NC([B-](O)(O)O)C)C |
trihydroxy{(1S)-1-[(methylsulfonyl)amino]ethyl}borate(1-) |
| 27593 |  HR0 CHEMBL4090908 |
1 | C11 H7 N5 O | InChI=1S/C11H7N5O/c1-6-8( 5-12)10-14-11(17)7-3-2-4- 13-9(7)16(10)15-6/h2-4H,1 H3,(H,14,17); FIRSAIIBSBCBTF-UHFFFAOYSA-N |
Cc1c(c2nc(c3cccnc3n2n1)O)C#N; Cc1nn2c3nc ccc3c(O)nc2c1C#N |
5-hydroxy-2-methylpyrazolo[1,5-a]pyrido[3,2-e]pyrimidine-3-carbonitrile |
| 27594 |  HR1 CHEMBL1207787 ZINC000016052420 |
8 | C33 H33 F N2 O5 | InChI=1S/C33H33FN2O5/c1-2 0(2)35-28(17-16-24(37)18- 25(38)19-29(39)40)30(21-1 2-14-22(34)15-13-21)31-26 -10-6-7-11-27(26)36(33(41 )32(31)35)23-8-4-3-5-9-23 /h3-15,20,24-25,37-38H,16 -19H2,1-2H3,(H,39,40)/t24 -,25-/m1/s1; UFHOPRVARZPTSH-JWQCQUIFSA-N |
CC(C)n1c(c(c-2c1C(=O)N(c3c2cccc3)c4ccccc 4)c5ccc(cc5)F)CC[C@H](C[C@H](CC(=O)O)O)O ; CC(C)n1c(c(c-2c1C(=O)N(c3c2cccc3)c4ccc cc4)c5ccc(cc5)F)CCC(CC(CC(=O)O)O)O; CC(C )n1c(CC[CH](O)C[CH](O)CC(O)=O)c(c2ccc(F) cc2)c3c4ccccc4N(C(=O)c13)c5ccccc5; O=C(O )CC(O)CC(O)CCc3c(c2c1c(cccc1)N(C(=O)c2n3 C(C)C)c4ccccc4)c5ccc(F)cc5; CC(C)n1c(CC[ C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2) c3c4ccccc4N(C(=O)c13)c5ccccc5 |
(3R,5R)-7-[1-(4-FLUOROPHENYL)-3-ISOPROPYL-4-OXO-5-PHENYL-4,5-DIHYDRO-3H-PYRROLO[2,3-C]QUINOLIN-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID |
| 27595 |  HR2 CHEMBL521039 ZINC000016052419 |
8 | C30 H35 F N2 O5 | InChI=1S/C30H35FN2O5/c1-1 9(2)33-26(15-14-23(34)17- 24(35)18-27(36)37)28(20-1 0-12-21(31)13-11-20)25-9- 6-16-32(30(38)29(25)33)22 -7-4-3-5-8-22/h3-5,7-8,10 -13,19,23-24,34-35H,6,9,1 4-18H2,1-2H3,(H,36,37)/t2 3-,24-/m1/s1; OMBVEVHRIQULKW-DNQXCXABSA-N |
CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c( c2ccc(F)cc2)c3CCCN(C(=O)c13)c4ccccc4; CC (C)n1c(CC[CH](O)C[CH](O)CC(O)=O)c(c2ccc( F)cc2)c3CCCN(C(=O)c13)c4ccccc4; CC(C)n1c (c(c2c1C(=O)N(CCC2)c3ccccc3)c4ccc(cc4)F) CCC(CC(CC(=O)O)O)O; O=C(O)CC(O)CC(O)CCc1 c(c3c(n1C(C)C)C(=O)N(c2ccccc2)CCC3)c4ccc (F)cc4; CC(C)n1c(c(c2c1C(=O)N(CCC2)c3ccc cc3)c4ccc(cc4)F)CC[C@H](C[C@H](CC(=O)O)O )O |
(3R,5R)-7-[3-(4-FLUOROPHENYL)-1-ISOPROPYL-8-OXO-7-PHENYL-1,4,5,6,7,8-HEXAHYDROPYRROLO[2,3-C]AZEPIN-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID |
| 27596 |  HR3 CHEMBL5396670 |
1 | C15 H14 N2 O5 | InChI=1S/C15H14N2O5/c1-22 -10-4-2-9(3-5-10)7-16-13- 8-17-12(15(20)21)6-11(13) 14(18)19/h2-6,8,16H,7H2,1 H3,(H,18,19)(H,20,21); FRXQENHLNWKEGR-UHFFFAOYSA-N |
COc1ccc(CNc2cnc(cc2C(O)=O)C(O)=O)cc1; CO c1ccc(cc1)CNc2cnc(cc2C(=O)O)C(=O)O |
5-((4-methoxybenzyl)amino)pyridine-2,4-dicarboxylic acid |
| 27597 |  HR4 |
2 | C17 H17 F N5 O5 P S2 | InChI=1S/C17H17FN5O5PS2/c 18-9-3-1-8(2-4-9)6-31-17- 22-11-14(19)20-7-21-15(11 )23(17)16-12(24)13-10(27- 16)5-26-29(25,30)28-13/h1 -4,7,10,12-13,16,24H,5-6H 2,(H,25,30)(H2,19,20,21)/ t10-,12-,13-,16-,29+/m1/s 1; HQPHMVRGPVFPCD-BVGSDMBWSA-N |
c1cc(ccc1CSc2nc3c(ncnc3n2C4C(C5C(O4)COP( =O)(O5)S)O)N)F; Nc1ncnc2n([C@@H]3O[C@@H] 4CO[P@@](S)(=O)O[C@H]4[C@H]3O)c(SCc5ccc( F)cc5)nc12; Fc1ccc(cc1)CSc3nc2c(ncnc2n3C 5OC4COP(=O)(OC4C5O)S)N; Nc1ncnc2n([CH]3O [CH]4CO[P](S)(=O)O[CH]4[CH]3O)c(SCc5ccc( F)cc5)nc12; c1cc(ccc1CSc2nc3c(ncnc3n2[C@ H]4[C@@H]([C@H]5[C@H](O4)CO[P@@](=O)(O5) S)O)N)F |
(2S,4aR,6R,7R,7aS)-6-{6-amino-8-[(4-fluorobenzyl)sulfanyl]-9H-purin-9-yl}-2-sulfanyltetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol 2-oxide |
| 27598 |  HR5 ZINC000026143362 |
9 | C11 H17 N3 O | InChI=1S/C11H17N3O/c1-8-1 0(7-13-14(8)2)11(15)12-6- 9-4-3-5-9/h7,9H,3-6H2,1-2 H3,(H,12,15); WFWUJGIABNGBBR-UHFFFAOYSA-N |
Cc1c(cnn1C)C(=O)NCC2CCC2; Cn1ncc(C(=O)NC C2CCC2)c1C |
~{N}-(cyclobutylmethyl)-1,5-dimethyl-pyrazole-4-carboxamide |
| 27599 |  HR6 |
2 | C17 H18 N5 O5 P S2 | InChI=1S/C17H18N5O5PS2/c1 8-14-11-15(20-8-19-14)22( 17(21-11)30-7-9-4-2-1-3-5 -9)16-12(23)13-10(26-16)6 -25-28(24,29)27-13/h1-5,8 ,10,12-13,16,23H,6-7H2,(H ,24,29)(H2,18,19,20)/t10- ,12-,13-,16-,28+/m1/s1; CXSXQZZDDPUUEA-LXJUGQNYSA-N |
Nc1ncnc2n([CH]3O[CH]4CO[P](S)(=O)O[CH]4[ CH]3O)c(SCc5ccccc5)nc12; Nc1ncnc2n([C@@H ]3O[C@@H]4CO[P@@](S)(=O)O[C@H]4[C@H]3O)c (SCc5ccccc5)nc12; O=P4(OCC5OC(n2c3ncnc(N )c3nc2SCc1ccccc1)C(O)C5O4)S; c1ccc(cc1)C Sc2nc3c(ncnc3n2C4C(C5C(O4)COP(=O)(O5)S)O )N; c1ccc(cc1)CSc2nc3c(ncnc3n2[C@H]4[C@@ H]([C@H]5[C@H](O4)CO[P@@](=O)(O5)S)O)N |
(2S,4aR,6R,7R,7aS)-6-[6-amino-8-(benzylsulfanyl)-9H-purin-9-yl]-2-sulfanyltetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol 2-oxide |
| 27600 |  HR7 |
0 | C7 H16 N4 O2 | InChI=1S/C7H16N4O2/c8-5(4 -6(12)13)2-1-3-11-7(9)10/ h5H,1-4,8H2,(H,12,13)(H4, 9,10,11); VNWXCGKMEWXYBP-UHFFFAOYSA-N |
C(CC(CC(=O)O)N)CN=C(N)N; N[CH](CCCN=C(N) N)CC(O)=O; N[C@@H](CCCN=C(N)N)CC(O)=O; O =C(O)CC(N)CCC/N=C(\N)N; C(C[C@@H](CC(=O) O)N)CN=C(N)N |
(3S)-3-amino-6-[(diaminomethylidene)amino]hexanoic acid; BETA-HOMOARGININE |