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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 18401 |  AFB CHEMBL19980 DB07348 ZINC000012371944 |
7 | C16 H24 O4 | InChI=1S/C16H24O4/c1-11-5 -3-2-4-6-12-9-13(17)10-14 (12)15(18)7-8-16(19)20-11 /h4,6-8,11-15,17-18H,2-3, 5,9-10H2,1H3/b6-4+,8-7+/t 11-,12+,13-,14+,15+/m0/s1; KQNZDYYTLMIZCT-KQPMLPITSA-N |
CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O; C[C@H ]1CCC\C=C\[C@@H]2C[C@@H](C[C@H]2[C@@H](\ C=C\C(=O)O1)O)O; C[CH]1CCCC=C[CH]2C[CH]( O)C[CH]2[CH](O)C=CC(=O)O1; C[C@H]1CCC/C= C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C( =O)O1; O=C1OC(CCCC=CC2C(C(O)C=C1)CC(O)C2 )C |
1,6,7,8,9,11A,12,13,14,14A-DECAHYDRO-1,13-DIHYDROXY-6-METHYL-4H-CYCLOPENT[F]OXACYCLOTRIDECIN-4-ONE; BREFELDIN A |
| 18402 |  AFC ZINC000098208647 |
0 | C15 H31 N O2 | InChI=1S/C15H31NO2/c1-3-1 3(2)10-8-6-4-5-7-9-11-14( 16)12-15(17)18/h13-14H,3- 12,16H2,1-2H3,(H,17,18)/t 13-,14-/m1/s1; HBVNJKJYXNNKPM-ZIAGYGMSSA-N |
CCC(C)CCCCCCCCC(CC(=O)O)N; O=C(O)CC(N)CC CCCCCCC(C)CC; CC[C@@H](C)CCCCCCCC[C@H](C C(=O)O)N; CC[CH](C)CCCCCCCC[CH](N)CC(O)= O; CC[C@@H](C)CCCCCCCC[C@@H](N)CC(O)=O |
(3R,12R)-3-amino-12-methyltetradecanoic acid |
| 18403 |  AFD ZINC000004095660 |
3 | C6 H12 O6 | InChI=1S/C6H12O6/c7-1-2-3 (8)4(9)5(10)6(11)12-2/h2- 11H,1H2/t2-,3-,4-,5-,6+/m 1/s1; WQZGKKKJIJFFOK-UKFBFLRUSA-N |
C(C1C(C(C(C(O1)O)O)O)O)O; C([C@@H]1[C@H] ([C@H]([C@H]([C@H](O1)O)O)O)O)O; OC[CH]1 O[CH](O)[CH](O)[CH](O)[CH]1O; OC[C@H]1O[ C@H](O)[C@H](O)[C@H](O)[C@@H]1O; C1(O)OC (C(C(C1O)O)O)CO |
alpha-D-allopyranose; alpha-D-allose; D-allose; allose |
| 18404 |  AFE CHEMBL240528 ZINC000015657732 |
1 | C21 H20 O10 | InChI=1S/C21H20O10/c1-8-1 5(25)17(27)18(28)21(29-8) 31-20-16(26)14-12(24)6-11 (23)7-13(14)30-19(20)9-2- 4-10(22)5-3-9/h2-8,15,17- 18,21-25,27-28H,1H3/t8-,1 5-,17+,18+,21-/m0/s1; SOSLMHZOJATCCP-AEIZVZFYSA-N |
C[CH]1O[CH](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4 ccc(O)cc4)[CH](O)[CH](O)[CH]1O; C[C@H]1[ C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(Oc3cc( cc(c3C2=O)O)O)c4ccc(cc4)O)O)O)O; O=C2C(O C1OC(C(O)C(O)C1O)C)=C(Oc3cc(O)cc(O)c23)c 4ccc(O)cc4; CC1C(C(C(C(O1)OC2=C(Oc3cc(cc (c3C2=O)O)O)c4ccc(cc4)O)O)O)O; C[C@@H]1O [C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O )cc4)[C@H](O)[C@H](O)[C@H]1O |
5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside; afzelin; kaempherol 3-O-alpha-rhamnoside |
| 18405 |  AFF CHEMBL311469 ZINC000000154557 |
0 | C15 H13 N O | InChI=1S/C15H13NO/c1-10(1 7)16-13-6-7-15-12(9-13)8- 11-4-2-3-5-14(11)15/h2-7, 9H,8H2,1H3,(H,16,17); CZIHNRWJTSTCEX-UHFFFAOYSA-N |
CC(=O)Nc1ccc-2c(c1)Cc3c2cccc3; CC(=O)Nc1 ccc2c(Cc3ccccc23)c1; O=C(Nc3ccc2c1ccccc1 Cc2c3)C |
2-ACETYLAMINOFLUORENE-3-YL |
| 18406 |  AFG |
0 | C23 H23 N6 O7 P | InChI=1S/C23H23N6O7P/c24- 22-27-20-19(21(31)28-22)2 6-23(29(20)18-9-16(30)17( 36-18)10-35-37(32,33)34)2 5-13-5-6-15-12(8-13)7-11- 3-1-2-4-14(11)15/h1-6,8,1 6-18,30H,7,9-10H2,(H,25,2 6)(H2,32,33,34)(H3,24,27, 28,31); FAMJCWJWMDNVLX-UHFFFAOYSA-N |
c1ccc-2c(c1)Cc3c2ccc(c3)Nc4nc5c(n4C6CC(C (O6)COP(=O)(O)O)O)N=C(NC5=O)N; NC1=Nc2n( C3CC(O)C(CO[P](O)(O)=O)O3)c(Nc4ccc5c(Cc6 ccccc56)c4)nc2C(=O)N1 |
N-(5'-PHOSPHO-2'-DEOXYGUANOSIN-8-YL)-2-AMINOFLUORENE |
| 18407 |  AFH ZINC000033880519 |
2 | C17 H26 F N5 O15 P2 | InChI=1S/C17H26FN5O15P2/c 18-7-10(27)11(28)13(5(25) 1-24)36-17(7)37-40(32,33) 38-39(30,31)34-2-6-9(26)1 2(29)16(35-6)23-4-22-8-14 (19)20-3-21-15(8)23/h3-7, 9-13,16-17,24-29H,1-2H2,( H,30,31)(H,32,33)(H2,19,2 0,21)/t5-,6+,7+,9+,10+,11 -,12+,13+,16+,17-/m0/s1; SUPCMUQXGKOKIM-FJBXLJLUSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O P(=O)(O)OC4C(C(C(C(O4)C(CO)O)O)O)F)O)O)N ; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@]( O)(=O)O[P@](O)(=O)O[C@@H]4O[C@H]([C@@H]( O)CO)[C@@H](O)[C@H](O)[C@H]4F)[C@@H](O)[ C@H]3O; O=P(OC1OC(C(O)C(O)C1F)C(O)CO)(O) OP(=O)(O)OCC4OC(n2c3ncnc(N)c3nc2)C(O)C4O ; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]( [C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)O[C@H ]4[C@@H]([C@H]([C@@H]([C@H](O4)[C@H](CO) O)O)O)F)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH ](CO[P](O)(=O)O[P](O)(=O)O[CH]4O[CH]([CH ](O)CO)[CH](O)[CH](O)[CH]4F)[CH](O)[CH]3 O |
ADENOSINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUORO HEPTOSE; [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL (2S,3R,4S,5S,6R)-6-[(1S)-1,2-DIHYDROXYETHYL]-3-FLUORO-4,5-DIHYDROXYTETRAHYDRO-2H-PYRAN-2-YL DIHYDROGEN DIPHOSPHATE |
| 18408 |  AFI |
4 | C22 H19 Cl O3 | InChI=1S/C22H19ClO3/c23-1 6-11-9-14(10-12-16)13-5-7 -15(8-6-13)19-20(24)17-3- 1-2-4-18(17)21(25)22(19)2 6/h1-4,9-13,25-26H,5-8H2/ t13-; HKIDMHSZRQSXJE-RNMGOYHCSA-N |
c1ccc2c(c1)C(=C(C(=C3CCC(CC3)c4ccc(cc4)C l)C2=O)O)O; OC1=C(O)[C](=[C@@]2CC[CH](CC 2)c3ccc(Cl)cc3)C(=O)c4ccccc14; OC1=C(O)[ C](=[C]2CC[CH](CC2)c3ccc(Cl)cc3)C(=O)c4c cccc14; O=C3c4ccccc4C(O)=C(O)\C3=C2/CCC( c1ccc(Cl)cc1)CC2 |
2-[4-(4-CHLOROPHENYL)CYCLOHEXYLIDENE]-3,4-DIHYDROXY-1(2H)-NAPHTHALENONE |
| 18409 |  AFJ CHEMBL461606 ZINC000039145436 |
6 | C25 H49 N3 O4 S | InChI=1S/C25H49N3O4S/c1-8 -9-13-26-24(31)19(6)16-22 (29)21(15-18(4)5)28-25(32 )20(12-14-33-7)27-23(30)1 1-10-17(2)3/h17-22,29H,8- 16H2,1-7H3,(H,26,31)(H,27 ,30)(H,28,32)/t19-,20+,21 +,22+/m1/s1; XTRMRNMVFXWTCC-MLNNCEHLSA-N |
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C) NC(=O)[C@H](CCSC)NC(=O)CCC(C)C; CCCCNC(= O)C(C)CC(C(CC(C)C)NC(=O)C(CCSC)NC(=O)CCC (C)C)O; CCCCNC(=O)[C@H](C)C[C@@H]([C@H]( CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C)O; CCCCNC(=O)[CH](C)C[CH](O)[CH](CC(C)C)NC (=O)[CH](CCSC)NC(=O)CCC(C)C; O=C(NC(C(=O )NC(CC(C)C)C(O)CC(C(=O)NCCCC)C)CCSC)CCC( C)C |
(2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide; (2R,4S,5S)-4-Hydroxy-2,7-dimethyl-5-[(S)-2-(4-methyl-pentanoylamino)-4-methylsulfanyl-butyrylamino]-octanoic acid butylamide |
| 18410 |  AFK |
1 | C15 H16 Cl N O | InChI=1S/C15H16ClNO/c1-10 -3-6-15(18-2)13(7-10)12-5 -4-11(9-17)8-14(12)16/h3- 8H,9,17H2,1-2H3; FAUPJNHBQZGWOE-UHFFFAOYSA-N |
COc1ccc(C)cc1c2ccc(CN)cc2Cl; Cc1ccc(c(c1 )c2ccc(cc2Cl)CN)OC |
[3-chloranyl-4-(2-methoxy-5-methyl-phenyl)phenyl]methanamine |
| 18411 |  AFL CHEMBL1230861 DB03283 |
0 | C6 H12 O5 | InChI=1/C6H12O5/c1-2-3(7) 4(8)5(9)6(10)11-2/h2-10H, 1H3/t2-,3+,4+,5-,6?/m0/s1; SHZGCJCMOBCMKK-DHVFOXMCBB |
C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)O)O )O; OC1C(O)C(OC(O)C1O)C; C[C@@H]1O[C@H]( O)[C@@H](O)[C@H](O)[C@@H]1O; CC1C(C(C(C( O1)O)O)O)O; C[CH]1O[CH](O)[CH](O)[CH](O) [CH]1O |
ALPHA-L-FUCOSE |
| 18412 |  AFM |
1 | C24 H25 F N6 O2 | InChI=1S/C24H25FN6O2/c25- 22-3-1-15(10-21(22)24(32) 27-13-18-5-8-28-30-18)20- 6-7-26-11-17(20)14-33-19- 2-4-23-16(9-19)12-29-31-2 3/h1-5,8-10,12,17,20,26H, 6-7,11,13-14H2,(H,27,32)( H,28,30)(H,29,31)/t17-,20 -/m0/s1; WQIAYJIICYWVKJ-PXNSSMCTSA-N |
c1cc(c(cc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3) cn[nH]4)C(=O)NCc5cc[nH]n5)F; c1cc(c(cc1C 2CCNCC2COc3ccc4c(c3)cn[nH]4)C(=O)NCc5cc[ nH]n5)F; Fc1ccc(cc1C(=O)NCc2cc[nH]n2)[C@ @H]3CCNC[C@H]3COc4ccc5[nH]ncc5c4; c4(OCC 1C(CCNC1)c2ccc(c(c2)C(NCc3nncc3)=O)F)cc5 c(cc4)nnc5; Fc1ccc(cc1C(=O)NCc2cc[nH]n2) [CH]3CCNC[CH]3COc4ccc5[nH]ncc5c4 |
2-fluoro-5-[(3S,4R)-3-{[(1H-indazol-5-yl)oxy]methyl}piperidin-4-yl]-N-[(1H-pyrazol-3-yl)methyl]benzamide |
| 18413 |  AFN ZINC000033821191 |
2 | C17 H14 O7 | InChI=1S/C17H14O7/c1-21-9 -4-10-14(13-8(19)5-22-17( 13)23-10)15-12(9)6-2-3-7( 18)11(6)16(20)24-15/h4,8, 13,17,19H,2-3,5H2,1H3/t8- ,13-,17+/m0/s1; GACWFTLPANAFAK-GVLSTKRJSA-N |
O=C5C=4C(=O)Oc3c1c(OC2OCC(O)C12)cc(OC)c3 C=4CC5; COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O) O3)C5C(COC5O2)O; COc1cc2O[CH]3OC[CH](O)[ CH]3c2c4OC(=O)C5=C(CCC5=O)c14; COc1cc2O[ C@H]3OC[C@H](O)[C@H]3c2c4OC(=O)C5=C(CCC5 =O)c14; COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O) O3)[C@@H]5[C@H](CO[C@@H]5O2)O |
8,9-DIHYDRO-9-HYDROXY-AFLATOXIN B1 |
| 18414 |  AFO ZINC000058650021 |
1 | C13 H26 O5 | InChI=1S/C13H26O5/c1-2-3- 4-5-6-7-8-17-13-12(16)11( 15)10(9-14)18-13/h10-16H, 2-9H2,1H3/t10-,11-,12+,13 +/m1/s1; DULPXMOVQIYGDB-NDBYEHHHSA-N |
CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@@H] 1O; CCCCCCCCOC1C(C(C(O1)CO)O)O; CCCCCCCC O[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O; O( CCCCCCCC)C1OC(C(O)C1O)CO; CCCCCCCCO[CH]1 O[CH](CO)[CH](O)[CH]1O |
octyl alpha-D-arabinofuranoside; octyl alpha-D-arabinoside; octyl D-arabinoside; octyl arabinoside |
| 18415 |  AFP CHEMBL1089962 ZINC000003869916 |
3 | C6 H14 O12 P2 | InChI=1S/C6H14O12P2/c7-4- 3(1-16-19(10,11)12)18-6(9 ,5(4)8)2-17-20(13,14)15/h 3-5,7-9H,1-2H2,(H2,10,11, 12)(H2,13,14,15)/t3-,4-,5 +,6+/m1/s1; RNBGYGVWRKECFJ-ZXXMMSQZSA-N |
C([C@@H]1[C@H]([C@@H]([C@@](O1)(COP(=O)( O)O)O)O)O)OP(=O)(O)O; O[CH]1[CH](O)[C](O )(CO[P](O)(O)=O)O[CH]1CO[P](O)(O)=O; O=P (O)(O)OCC1OC(O)(COP(=O)(O)O)C(O)C1O; C(C 1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O; O[C@H]1[C@H](O)[C@](O)(CO[P](O)(O)=O)O[ C@@H]1CO[P](O)(O)=O |
1,6-di-O-phosphono-alpha-D-fructofuranose; ALPHA FRUCTOSE 1,6-DIPHOSPHATE; 1,6-di-O-phosphono-alpha-D-fructose; 1,6-di-O-phosphono-D-fructose; 1,6-di-O-phosphono-fructose |
| 18416 |  AFQ ZINC000058638975 |
2 | C18 H25 N7 O | InChI=1S/C18H25N7O/c1-20- 18-22-13-8-12-14(23-17(19 )25-16(12)26)11(15(13)24- 18)6-7-21-9-10-4-2-3-5-10 /h8,10,21H,2-7,9H2,1H3,(H 2,20,22,24)(H3,19,23,25,2 6); OTRZFAIJJHPZSL-UHFFFAOYSA-N |
CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNCC4CCCC4)c 2n1)N; O=C1c3c(N=C(N1)N)c(c2nc(NC)nc2c3) CCNCC4CCCC4; CNc1[nH]c2cc3c(c(c2n1)CCNCC 4CCCC4)N=C(NC3=O)N |
6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one |
| 18417 |  AFR ZINC000095921361 |
1 | C6 H9 F O5 | InChI=1S/C6H9FO5/c7-6(2-8 )5(11)4(10)3(9)1-12-6/h4- 5,8,10-11H,1-2H2/t4-,5+,6 -/m1/s1; VCJAHEOIRFFLTQ-NGJCXOISSA-N |
O=C1C(O)C(O)C(F)(OC1)CO; C1C(=O)C(C(C(O1 )(CO)F)O)O; OC[C@@]1(F)OCC(=O)[C@@H](O)[ C@@H]1O; C1C(=O)[C@H]([C@@H]([C@](O1)(CO )F)O)O; OC[C]1(F)OCC(=O)[CH](O)[CH]1O |
alpha-D-threo-hexo-2,5-diulo-5,1-pyranosyl fluoride; 2-OXO-1,2,DIDEOXY-5F-D-GLUCOPYRANOSE; alpha-D-threo-hexo-2,5-diulo-5,1-syl fluoride; D-threo-hexo-2,5-diulo-5,1-syl fluoride; threo-hexo-2,5-diulo-5,1-syl fluoride |
| 18418 |  AFS CHEMBL3989665 DB19535 ZINC000036387834 |
3 | C5 H13 N2 O4 P | InChI=1S/C5H13N2O4P/c1-3( 6)5(8)7-4(2)12(9,10)11/h3 -4H,6H2,1-2H3,(H,7,8)(H2, 9,10,11)/t3-,4+/m0/s1; BHAYDBSYOBONRV-IUYQGCFVSA-N |
C[C@H](N)C(=O)N[C@@H](C)[P](O)(O)=O; C[C @@H](C(=O)N[C@@H](C)P(=O)(O)O)N; O=C(NC( C)P(=O)(O)O)C(N)C; CC(C(=O)NC(C)P(=O)(O) O)N; C[CH](N)C(=O)N[CH](C)[P](O)(O)=O |
N-[(1R)-1-phosphonoethyl]-L-alaninamide; Alafosfalin |
| 18419 |  AFT CHEMBL1697694 ZINC000000402671 |
2 | C17 H12 O6 | InChI=1S/C17H12O6/c1-20-1 0-6-11-14(8-4-5-21-17(8)2 2-11)15-13(10)7-2-3-9(18) 12(7)16(19)23-15/h4-6,8,1 7H,2-3H2,1H3/t8-,17+/m0/s 1; OQIQSTLJSLGHID-WNWIJWBNSA-N |
COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)[C@@H ]5C=CO[C@@H]5O2; COc1cc2O[C@H]3OC=C[C@H] 3c2c4OC(=O)C5=C(CCC5=O)c14; COc1cc2c(c3c 1C4=C(C(=O)CC4)C(=O)O3)C5C=COC5O2; COc1c c2O[CH]3OC=C[CH]3c2c4OC(=O)C5=C(CCC5=O)c 14; O=C5C=4C(=O)Oc3c1c(OC2OC=CC12)cc(OC) c3C=4CC5 |
AFLATOXIN B1 |
| 18420 |  AFU CHEMBL4471416 |
4 | C21 H22 N6 O | InChI=1S/C21H22N6O/c22-20 -19(21(28)26-17-4-6-23-7- 5-17)13-16(14-25-20)15-2- 1-3-18(12-15)27-10-8-24-9 -11-27/h1-7,12-14,24H,8-1 1H2,(H2,22,25)(H,23,26,28 ); YDMJAALVMGFGRY-UHFFFAOYSA-N |
c1cc(ccn1)NC(=O)c2c(N)ncc(c2)c3cccc(c3)N 4CCNCC4; c1cc(cc(c1)N2CCNCC2)c3cc(c(nc3) N)C(=O)Nc4ccncc4; Nc1ncc(cc1C(=O)Nc2ccnc c2)c3cccc(c3)N4CCNCC4 |
2-amino-5-[3-(piperazin-1-yl)phenyl]-N-(pyridin-4-yl)pyridine-3-carboxamide |
| 18421 |  AFV |
1 | C26 H26 F N5 O2 | InChI=1S/C26H26FN5O2/c27- 24-6-4-17(12-23(24)26(33) 30-15-20-3-1-2-9-29-20)22 -8-10-28-13-19(22)16-34-2 1-5-7-25-18(11-21)14-31-3 2-25/h1-7,9,11-12,14,19,2 2,28H,8,10,13,15-16H2,(H, 30,33)(H,31,32)/t19-,22-/ m0/s1; QPWJXBKNAUGRGE-UGKGYDQZSA-N |
c1ccnc(c1)CNC(=O)c2cc(ccc2F)C3CCNCC3COc4 ccc5c(c4)cn[nH]5; c1ccnc(c1)CNC(=O)c2cc( ccc2F)[C@@H]3CCNC[C@H]3COc4ccc5c(c4)cn[n H]5; Fc1ccc(cc1C(=O)NCc2ccccn2)[C@@H]3CC NC[C@H]3COc4ccc5[nH]ncc5c4; Fc1ccc(cc1C( =O)NCc2ccccn2)[CH]3CCNC[CH]3COc4ccc5[nH] ncc5c4; c1(c(cc(cc1)C4C(COc3cc2c(nnc2)cc 3)CNCC4)C(=O)NCc5ncccc5)F |
2-fluoro-5-[(3S,4R)-3-{[(1H-indazol-5-yl)oxy]methyl}piperidin-4-yl]-N-[(pyridin-2-yl)methyl]benzamide |
| 18422 |  AFW |
1 | C15 H13 Cl F3 N O | InChI=1S/C15H13ClF3NO/c1- 21-14-5-3-10(15(17,18)19) 7-12(14)11-4-2-9(8-20)6-1 3(11)16/h2-7H,8,20H2,1H3; VOTNOJWYNLDIBK-UHFFFAOYSA-N |
COc1ccc(cc1c2ccc(cc2Cl)CN)C(F)(F)F; COc1 ccc(cc1c2ccc(CN)cc2Cl)C(F)(F)F |
[3-chloranyl-4-[2-methoxy-5-(trifluoromethyl)phenyl]phenyl]methanamine |
| 18423 |  AFX ZINC000066166914 |
4 | C11 H10 F N5 O3 | InChI=1S/C11H10FN5O3/c12- 5-4(1-18)8(19)9(20)7(5)17 -3-16-6-10(13)14-2-15-11( 6)17/h2-3,7,9,18,20H,1H2, (H2,13,14,15)/t7-,9+/m1/s 1; DMGPQGOOCCLGOU-APPZFPTMSA-N |
FC1=C(C(=O)C(O)C1n2c3ncnc(c3nc2)N)CO; Nc 1ncnc2n(cnc12)[CH]3[CH](O)C(=O)C(=C3F)CO ; c1nc(c2c(n1)n(cn2)C3C(C(=O)C(=C3F)CO)O )N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C(=O) C(=C3F)CO)O)N; Nc1ncnc2n(cnc12)[C@H]3[C@ H](O)C(=O)C(=C3F)CO |
(4S,5S)-4-(6-amino-9H-purin-9-yl)-3-fluoro-5-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-one |
| 18424 |  AFY |
2 | C16 H29 N2 O10 P S | InChI=1S/C16H29N2O10PS/c1 -15(2,8-28-29(24,25)26)13 (22)14(23)18-4-3-11(19)17 -5-6-30-16(7-12(20)21)9-2 7-10-16/h13,22H,3-10H2,1- 2H3,(H,17,19)(H,18,23)(H, 20,21)(H2,24,25,26)/t13-/ m0/s1; WYVQKYVITQEIME-ZDUSSCGKSA-N |
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(= O)NCCSC1(COC1)CC(O)=O; CC(C)(COP(=O)(O)O )C(C(=O)NCCC(=O)NCCSC1(COC1)CC(=O)O)O; C C(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS C1(COC1)CC(=O)O)O; C(SC1(CC(O)=O)COC1)CN C(CCNC(C(C(C)(C)COP(O)(O)=O)O)=O)=O; CC( C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCC SC1(COC1)CC(O)=O |
(3-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}oxetan-3-yl)acetic acid |
| 18425 |  AFZ CHEMBL480523 ZINC000006536320 |
0 | C18 H16 N4 O | InChI=1S/C18H16N4O/c19-17 (20)13-5-1-11(2-6-13)15-9 -16(23-10-15)12-3-7-14(8- 4-12)18(21)22/h1-10H,(H3, 19,20)(H3,21,22); FUKWHJZCIGIYGP-UHFFFAOYSA-N |
NC(=N)c1ccc(cc1)c2occ(c2)c3ccc(cc3)C(N)= N; [N@H]=C(N)c3ccc(c2occ(c1ccc(C(=[N@H]) N)cc1)c2)cc3; [H]N=C(c1ccc(cc1)c2cc(oc2) c3ccc(cc3)C(=N[H])N)N; [H]/N=C(\c1ccc(cc 1)c2cc(oc2)c3ccc(cc3)/C(=N\[H])/N)/N |
2,4-BIS(4-AMIDINOPHENYL)FURAN |
| 18426 |  AG CHEMBL1230866 DB14521 |
80 | Ag | InChI=1S/Ag/q+1; FOIXSVOLVBLSDH-UHFFFAOYSA-N |
[Ag+] | SILVER ION |
| 18427 |  AG0 CHEMBL490672 DB11878 |
1 | C29 H37 N5 O3 | InChI=1S/C29H37N5O3/c1-5- 22-14-20(15-23(6-2)31-22) 11-12-29(21-9-7-8-10-21)1 7-25(35)24(27(36)37-29)16 -26-32-28-30-18(3)13-19(4 )34(28)33-26/h13-15,21,35 H,5-12,16-17H2,1-4H3/t29- /m1/s1; SLVAPEZTBDBAPI-GDLZYMKVSA-N |
CCc1cc(cc(n1)CC)CCC2(CC(=C(C(=O)O2)Cc3nc 4nc(cc(n4n3)C)C)O)C5CCCC5; CCc1cc(CC[C@@ ]2(CC(=C(Cc3nn4c(C)cc(C)nc4n3)C(=O)O2)O) C5CCCC5)cc(CC)n1; CCc1cc(cc(n1)CC)CC[C@@ ]2(CC(=C(C(=O)O2)Cc3nc4nc(cc(n4n3)C)C)O) C5CCCC5; CCc1cc(CC[C]2(CC(=C(Cc3nn4c(C)c c(C)nc4n3)C(=O)O2)O)C5CCCC5)cc(CC)n1; O= C2OC(C1CCCC1)(CC(O)=C2Cc3nc4nc(cc(n4n3)C )C)CCc5cc(nc(c5)CC)CC |
(6R)-6-cyclopentyl-6-[2-(2,6-diethylpyridin-4-yl)ethyl]-3-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-5,6-dihydro-2H-pyran-2-one |
| 18428 |  AG1 |
2 | C27 H17 F N4 O7 Ru | InChI=1S/C17H8FN3O3.C9H10 NO3.CO.Ru/c18-6-3-9-12-13 (17(24)21-16(12)23)11-8-4 -7(22)1-2-10(8)20-15(11)1 4(9)19-5-6;1-6(9(12)13)10 -8(11)7-4-2-3-5-7;1-2;/h1 -5H,(H3,19,20,21,22,23,24 );2-6H,1H3,(H,10,11)(H,12 ,13);;/q;;+1;+2/p-1/t;6-; ;/m.0../s1; JXIQPKSJUQUSLH-GXYYWVIJSA-M |
CC(C(=O)O)NC(=O)C1(C=CC=C1)[Ru]2(n3c4ccc (cc4c5c3c6[n+]2cc(cc6c7c5C(=O)NC7=O)F)O) C#[O+]; C[C@H](NC(=O)C1(C=CC=C1)[Ru@]2(C #[O+])n3c4ccc(O)cc4c5c3c6c(cc(F)c[n+]26) c7C(=O)NC(=O)c57)C(O)=O; C[C@@H](C(=O)O) NC(=O)C1(C=CC=C1)[Ru@@]2(n3c4ccc(cc4c5c3 c6[n+]2cc(cc6c7c5C(=O)NC7=O)F)O)C#[O+]; O=C(O)C(NC(=O)C1(C=CC=C1)[Ru]7(C#[O+])n3 c2c6c(c5c(c2c4c3ccc(O)c4)C(=O)NC5=O)cc(F )c[n+]67)C; C[CH](NC(=O)C1(C=CC=C1)[Ru]2 (C#[O+])n3c4ccc(O)cc4c5c3c6c(cc(F)c[n+]2 6)c7C(=O)NC(=O)c57)C(O)=O |
RUTHENIUM PYRIDOCARBAZOLE |
| 18429 |  AG2 CHEMBL58343 DB08838 ZINC000001532560 |
79 | C5 H14 N4 | InChI=1S/C5H14N4/c6-3-1-2 -4-9-5(7)8/h1-4,6H2,(H4,7 ,8,9); QYPPJABKJHAVHS-UHFFFAOYSA-N |
NCCCCNC(N)=N; [N@H]=C(N)NCCCCN; C(CCNC(= N)N)CN |
AGMATINE; (4-AMINOBUTYL)GUANIDINE |
| 18430 |  AG3 |
9 | C8 H21 N5 | InChI=1S/C8H21N5/c9-4-3-6 -12-5-1-2-7-13-8(10)11/h1 2H,1-7,9H2,(H4,10,11,13); XYCUJKFFVBCJEF-UHFFFAOYSA-N |
[N@H]=C(N)NCCCCNCCCN; [H]N=C(N)NCCCCNCCC N; NCCCNCCCCNC(N)=N; [H]/N=C(/N)\NCCCCNC CCN |
1-{4-[(3-aminopropyl)amino]butyl}guanidine; N1-aminopropylagmatine |
| 18431 |  AG4 CHEMBL1099124 ZINC000049114129 |
4 | C16 H19 N3 O4 S2 | InChI=1S/C16H19N3O4S2/c1- 23-9-5-8-18-15(20)14-10-1 3(25(17,21)22)11-19-16(14 )24-12-6-3-2-4-7-12/h2-4, 6-7,10-11H,5,8-9H2,1H3,(H ,18,20)(H2,17,21,22); YFGZGDDAWQULRR-UHFFFAOYSA-N |
COCCCNC(=O)c1cc(cnc1Sc2ccccc2)[S](N)(=O) =O; COCCCNC(=O)c1cc(cnc1Sc2ccccc2)S(=O)( =O)N |
N-(3-methoxypropyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide |
| 18432 |  AG5 CHEMBL1094898 ZINC000039716028 |
2 | C20 H19 N3 O3 S2 | InChI=1S/C20H19N3O3S2/c21 -28(25,26)17-13-18(19(24) 22-12-11-15-7-3-1-4-8-15) 20(23-14-17)27-16-9-5-2-6 -10-16/h1-10,13-14H,11-12 H2,(H,22,24)(H2,21,25,26); MGWPMEUXUFQQAQ-UHFFFAOYSA-N |
N[S](=O)(=O)c1cnc(Sc2ccccc2)c(c1)C(=O)NC Cc3ccccc3; c1ccc(cc1)CCNC(=O)c2cc(cnc2Sc 3ccccc3)S(=O)(=O)N; O=S(=O)(c2cnc(Sc1ccc cc1)c(c2)C(=O)NCCc3ccccc3)N |
N-(2-phenylethyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide |
| 18433 |  AG6 |
1 | C35 H39 N3 O7 | InChI=1S/C35H39N3O7/c1-2- 12-28(19-21-31(39)27-17-1 0-5-11-18-27)36-34(43)30( 23-25-13-6-3-7-14-25)37-3 3(42)29(20-22-32(40)41)38 -35(44)45-24-26-15-8-4-9- 16-26/h3-11,13-19,21,28-3 0H,2,12,20,22-24H2,1H3,(H ,36,43)(H,37,42)(H,38,44) (H,40,41)/t28-,29-,30-/m0 /s1; LKWUEIKYVLZLJI-DTXPUJKBSA-N |
CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@ H](CCC(O)=O)NC(=O)OCc2ccccc2)\C=C/C(=O)c 3ccccc3; CCCC(C=CC(=O)c1ccccc1)NC(=O)C(C c2ccccc2)NC(=O)C(CCC(=O)O)NC(=O)OCc3cccc c3; CCC[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)[ CH](CCC(O)=O)NC(=O)OCc2ccccc2)C=CC(=O)c3 ccccc3; CCC[C@@H](C=CC(=O)c1ccccc1)NC(=O )[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC (=O)OCc3ccccc3 |
N-[(benzyloxy)carbonyl]-L-alpha-glutamyl-N-[(1S)-4-oxo-4-phenyl-1-propylbut-2-en-1-yl]-L-phenylalaninamide |
| 18434 |  AG7 ZINC000014880293 |
42 | C31 H41 F N4 O7 | InChI=1S/C31H41FN4O7/c1-5 -42-27(38)11-10-24(16-21- 12-13-33-29(21)39)34-30(4 0)22(15-20-6-8-23(32)9-7- 20)17-26(37)28(18(2)3)35- 31(41)25-14-19(4)43-36-25 /h6-9,14,18,21-22,24,28H, 5,10-13,15-17H2,1-4H3,(H, 33,39)(H,34,40)(H,35,41)/ t21-,22+,24+,28-/m0/s1; LMIUALQNZXJHOG-IFILWLFVSA-N |
O=C(NC(C(=O)CC(C(=O)NC(CC1C(=O)NCC1)CCC( =O)OCC)Cc2ccc(F)cc2)C(C)C)c3noc(c3)C; CC OC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC (=O)[CH](NC(=O)c2cc(C)on2)C(C)C)Cc3ccc(F )cc3; CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2 ccc(cc2)F)CC(=O)C(C(C)C)NC(=O)c3cc(on3)C ; CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O) [C@@H](CC(=O)[C@@H](NC(=O)c2cc(C)on2)C(C )C)Cc3ccc(F)cc3; CCOC(=O)CC[C@H](C[C@@H] 1CCNC1=O)NC(=O)[C@H](Cc2ccc(cc2)F)CC(=O) [C@H](C(C)C)NC(=O)c3cc(on3)C |
4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER; RUPINTRIVIR, bound form |
| 18435 |  AG8 |
2 | C19 H37 N O6 P2 S | InChI=1S/C19H37NO6P2S/c1- 17(9-6-11-18(2)13-8-15-20 (4)5)10-7-12-19(3)14-16-2 9-28(24,25)26-27(21,22)23 /h10-11,14H,6-9,12-13,15- 16H2,1-5H3,(H,24,25)(H2,2 1,22,23)/b17-10+,18-11+,1 9-14+; WNRLOKILDUQQLN-WNWLUAIZSA-N |
CN(C)CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CS[P ](O)(=O)O[P](O)(O)=O; CC(=CCCC(=CCCC(=CC SP(=O)(O)OP(=O)(O)O)C)C)CCCN(C)C; C/C(=C \CC/C(=C/CC/C(=C/CS[P@@](=O)(O)OP(=O)(O) O)/C)/C)/CCCN(C)C; O=P(O)(OP(=O)(O)SC/C= C(/CC\C=C(/C)CC\C=C(/C)CCCN(C)C)C)O; CN( C)CCCC(C)=CCCC(C)=CCCC(C)=CCS[P](O)(=O)O [P](O)(O)=O |
S-[(2E,6E,10E)-14-(dimethylamino)-3,7,11-trimethyltetradeca-2,6,10-trien-1-yl] trihydrogen thiodiphosphate |
| 18436 |  AG9 |
0 | C14 H30 N7 O7 P | InChI=1S/C14H26N7O7P/c15- 9-3-6-21(14(20-9)19-5-2-1 -4-18-13(16)17)12-11(23)1 0(22)8(28-12)7-27-29(24,2 5)26/h3,6,8,10-12,22-23H, 1-2,4-5,7H2,(H8,15,16,17, 18,19,20,24,25,26)/t8-,10 -,11-,12-/m1/s1; IIGUQJFGJGKMTR-HJQYOEGKSA-N |
C1=CN(C(=NC1N)NCCCCNC(N)N)[C@H]2[C@@H]([ C@@H]([C@H](O2)COP(=O)(O)O)O)O; C1=CN(C( =NC1N)NCCCCNC(N)N)C2C(C(C(O2)COP(=O)(O)O )O)O; NC(N)NCCCCNC1=N[CH](N)C=CN1[CH]2O[ CH](CO[P](O)(O)=O)[CH](O)[CH]2O; NC(N)NC CCCNC1=N[C@@H](N)C=CN1[C@@H]2O[C@H](CO[P ](O)(O)=O)[C@@H](O)[C@H]2O; [O-]P([O-])( =O)OCC2OC([n+]1c(nc(N)cc1)NCCCCNC(=[NH2+ ])\N)C(O)C2O |
AGMATIDINE |
| 18437 |  AGA DB07349 |
0 | C19 H36 O10 P | InChI=1S/C19H37O10P/c1-3- 5-7-8-9-11-19(23)29-17(14 -26-18(22)10-6-4-2)15-28- 30(24,25)27-13-16(21)12-2 0/h16-17,20-21H,3-15H2,1- 2H3,(H,24,25)/p-1/t16-,17 +/m0/s1; UQSXQYRZHMGKIE-DLBZAZTESA-M |
CCCCCCCC(=O)O[CH](COC(=O)CCCC)CO[P]([O-] )(=O)OC[CH](O)CO; CCCCCCCC(=O)O[C@H](COC (=O)CCCC)COP(=O)([O-])OC[C@H](CO)O; CCCC CCCC(=O)O[C@H](COC(=O)CCCC)CO[P]([O-])(= O)OC[C@@H](O)CO; CCCCCCCC(=O)OC(COC(=O)C CCC)COP(=O)([O-])OCC(CO)O; O=C(OC(COP([O -])(=O)OCC(O)CO)COC(=O)CCCC)CCCCCCC |
(1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PENTANOYLOXY)METHYL]ETHYL OCTANOATE; PHOSPHATIDYL GLYCEROL |
| 18438 |  AGB |
1 | C19 H27 N5 O | InChI=1S/C19H27N5O/c20-17 (21)23-16-3-1-12(2-4-16)1 1-22-18(25)24-19-8-13-5-1 4(9-19)7-15(6-13)10-19/h1 -4,13-15H,5-11H2,(H4,20,2 1,23)(H2,22,24,25)/t13-,1 4+,15-,19-; YQPLKJCBEOVDBS-CSVIQDERSA-N |
[H]/N=C(/N)\Nc1ccc(cc1)CNC(=O)NC23CC4CC( C2)CC(C4)C3; [H]N=C(N)Nc1ccc(cc1)CNC(=O) NC23CC4CC(C2)CC(C4)C3; NC(=N)Nc1ccc(CNC( =O)NC23CC4CC(CC(C4)C2)C3)cc1; O=C(NCc1cc c(NC(=[N@H])N)cc1)NC24CC3CC(CC(C2)C3)C4 |
N-(1-ADAMANTYL)-N'-(4-GUANIDINOBENZYL)UREA |
| 18439 |  AGC CHEMBL423707 |
0 | C6 H12 O6 | InChI=1/C6H12O6/c7-1-2-3( 8)4(9)5(10)6(11)12-2/h2-1 1H,1H2/t2-,3-,4+,5-,6+/m1 /s1; WQZGKKKJIJFFOK-DVKNGEFBBQ |
C(C1C(C(C(C(O1)O)O)O)O)O; C([C@@H]1[C@H] ([C@@H]([C@H]([C@H](O1)O)O)O)O)O; OC[CH] 1O[CH](O)[CH](O)[CH](O)[CH]1O; OC[C@H]1O [C@H](O)[C@H](O)[C@@H](O)[C@@H]1O; OC1C( O)C(OC(O)C1O)CO |
ALPHA-D-GLUCOSE |
| 18440 |  AGD ZINC000058631587 |
0 | C8 H10 N6 O3 | InChI=1S/C8H10N6O3/c9-3(7 (16)17)1-14-2-11-4-5(14)1 2-8(10)13-6(4)15/h2-3H,1, 9H2,(H,16,17)(H3,10,12,13 ,15)/t3-/m1/s1; BYXRWAYRLQEIRT-GSVOUGTGSA-N |
c1nc2c(n1CC(C(=O)O)N)N=C(NC2=O)N; N[C@H] (Cn1cnc2C(=O)NC(=Nc12)N)C(O)=O; c1nc2c(n 1C[C@H](C(=O)O)N)N=C(NC2=O)N; N[CH](Cn1c nc2C(=O)NC(=Nc12)N)C(O)=O; O=C(O)C(N)Cn1 c2N=C(NC(=O)c2nc1)N |
3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-D-alanine |
| 18441 |  AGE CHEMBL12760 DB07350 ZINC000013493184 |
2 | C16 H16 N2 O3 | InChI=1S/C16H16N2O3/c1-18 -11-13(10-14(18)7-8-16(20 )17-21)15(19)9-12-5-3-2-4 -6-12/h2-8,10-11,21H,9H2, 1H3,(H,17,20)/b8-7+; UFQOXIMRSMFQRI-BQYQJAHWSA-N |
O=C(c1cc(\C=C\C(=O)NO)n(c1)C)Cc2ccccc2; Cn1cc(cc1\C=C\C(=O)NO)C(=O)Cc2ccccc2; Cn 1cc(cc1C=CC(=O)NO)C(=O)Cc2ccccc2 |
(2E)-N-hydroxy-3-[1-methyl-4-(phenylacetyl)-1H-pyrrol-2-yl]prop-2-enamide; APHA Compound 8; 3-(1-Methyl-4-phenylacetyl-1H-2-pyrrolyl)-N-hydroxypropenamide |
| 18442 |  AGF DB07351 ZINC000034930450 |
1 | C21 H25 N2 O8 P | InChI=1S/C21H25N2O8P/c1-1 5(23-21(27)30-13-17-10-6- 3-7-11-17)19(24)22-14-32( 28,29)31-18(20(25)26)12-1 6-8-4-2-5-9-16/h2-11,15,1 8H,12-14H2,1H3,(H,22,24)( H,23,27)(H,25,26)(H,28,29 )/t15-,18-/m0/s1; ICACWKLCNCPHAM-YJBOKZPZSA-N |
C[C@H](NC(=O)OCc1ccccc1)C(=O)NC[P@](O)(= O)O[C@@H](Cc2ccccc2)C(O)=O; CC(C(=O)NCP( =O)(O)OC(Cc1ccccc1)C(=O)O)NC(=O)OCc2cccc c2; C[CH](NC(=O)OCc1ccccc1)C(=O)NC[P](O) (=O)O[CH](Cc2ccccc2)C(O)=O; C[C@@H](C(=O )NC[P@@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)O) NC(=O)OCc2ccccc2; O=C(O)C(OP(=O)(O)CNC(= O)C(NC(=O)OCc1ccccc1)C)Cc2ccccc2 |
O-(((1R)-((N-(PHENYL-METHOXY-CARBONYL)-ALANYL)-AMINO)METHYL)HYDROXYPHOSPHINYL)3-L-PHENYLLACTATE |
| 18443 |  AGG CHEMBL916 DB00775 ZINC000003806104 |
8 | C22 H36 N2 O5 S | InChI=1S/C22H36N2O5S/c1-2 -3-16-30(27,28)24-21(22(2 5)26)17-19-7-9-20(10-8-19 )29-15-5-4-6-18-11-13-23- 14-12-18/h7-10,18,21,23-2 4H,2-6,11-17H2,1H3,(H,25, 26)/t21-/m0/s1; COKMIXFXJJXBQG-NRFANRHFSA-N |
CCCC[S](=O)(=O)N[CH](Cc1ccc(OCCCCC2CCNCC 2)cc1)C(O)=O; O=S(=O)(NC(C(=O)O)Cc2ccc(O CCCCC1CCNCC1)cc2)CCCC; CCCCS(=O)(=O)NC(C c1ccc(cc1)OCCCCC2CCNCC2)C(=O)O; CCCCS(=O )(=O)N[C@@H](Cc1ccc(cc1)OCCCCC2CCNCC2)C( =O)O; CCCC[S](=O)(=O)N[C@@H](Cc1ccc(OCCC CC2CCNCC2)cc1)C(O)=O |
TIROFIBAN; N-(BUTYLSULFONYL)-O-[4-(4-PIPERIDINYL)BUTYL]-L-TYROSINE |
| 18444 |  AGH CHEMBL384200 DB12232 ZINC000087496076 |
29 | C50 H99 N O9 | InChI=1S/C50H99NO9/c1-3-5 -7-9-11-13-15-17-18-19-20 -21-22-23-24-25-26-27-29- 31-33-35-37-39-45(54)51-4 2(41-59-50-49(58)48(57)47 (56)44(40-52)60-50)46(55) 43(53)38-36-34-32-30-28-1 6-14-12-10-8-6-4-2/h42-44 ,46-50,52-53,55-58H,3-41H 2,1-2H3,(H,51,54)/t42-,43 +,44+,46-,47-,48-,49+,50- /m0/s1; VQFKFAKEUMHBLV-BYSUZVQFSA-N |
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[C H]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O) [CH](O)CCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCC CCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[ C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)C CCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCCCCCCCCC C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCC CCCCCCCCCC)O)O; CCCCCCCCCCCCCCCCCCCCCCCC CC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H ]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCC CCCCCCCC)O)O; O=C(NC(COC1OC(C(O)C(O)C1O) CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCC CCCCCCCCCCC |
N-{(1S,2R,3S)-1-[(ALPHA-D-GALACTOPYRANOSYLOXY)METHYL]-2,3-DIHYDROXYHEPTADECYL}HEXACOSANAMIDE |
| 18445 |  AGI CHEMBL28 DB07352 ZINC000003871576 |
18 | C15 H10 O5 | InChI=1S/C15H10O5/c16-9-3 -1-8(2-4-9)13-7-12(19)15- 11(18)5-10(17)6-14(15)20- 13/h1-7,16-18H; KZNIFHPLKGYRTM-UHFFFAOYSA-N |
Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2; c1 cc(ccc1C2=CC(=O)c3c(cc(cc3O2)O)O)O; O=C1 c3c(OC(=C1)c2ccc(O)cc2)cc(O)cc3O |
5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one; Apigenin |
| 18446 |  AGJ CHEMBL4079541 ZINC000585091601 |
1 | C18 H20 N2 O4 | InChI=1S/C18H20N2O4/c21-1 1-10-20(17(22)12-14-4-2-1 -3-5-14)13-15-6-8-16(9-7- 15)18(23)19-24/h1-9,21,24 H,10-13H2,(H,19,23); GTFAUKGKYICUDS-UHFFFAOYSA-N |
c1ccc(cc1)CC(=O)N(CCO)Cc2ccc(cc2)C(=O)NO ; O=C(Cc1ccccc1)N(Cc2ccc(C(=O)NO)cc2)CCO ; OCCN(Cc1ccc(cc1)C(=O)NO)C(=O)Cc2ccccc2 |
N-hydroxy-4-{[(2-hydroxyethyl)(phenylacetyl)amino]methyl}benzamide |
| 18447 |  AGK |
1 | C5 H12 N2 O3 | InChI=1S/C5H12N2O3/c8-2-3 -5(10)4(9)1-6-7-3/h3-10H, 1-2H2/t3-,4-,5+/m1/s1; PPPMSBCQTLJPKM-WDCZJNDASA-N |
C1[C@H]([C@H]([C@H](NN1)CO)O)O; C1C(C(C( NN1)CO)O)O; OC[CH]1NNC[CH](O)[CH]1O; OC[ C@H]1NNC[C@@H](O)[C@H]1O |
(3R,4S,5R)-3-(hydroxymethyl)-1,2-diazinane-4,5-diol; AZA-GALACTO-FAGOMINE |
| 18448 |  AGL DB03439 |
20 | C6 H13 N O4 | InChI=1S/C6H13NO4/c1-2-3( 7)4(8)5(9)6(10)11-2/h2-6, 8-10H,7H2,1H3/t2-,3-,4+,5 -,6+/m1/s1; RJKBJEZZABBYBA-DVKNGEFBSA-N |
C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1N; C[C@ @H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)N; C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H] 1N; OC1C(N)C(OC(O)C1O)C; CC1C(C(C(C(O1)O )O)O)N |
4-amino-4,6-dideoxy-alpha-D-glucopyranose; 4,6-DIDEOXY-4-AMINO-ALPHA-D-GLUCOSE; 4-amino-4-deoxy-alpha-D-quinovopyranose; 4-amino-4,6-dideoxy-alpha-D-glucose; 4-amino-4,6-dideoxy-D-glucose; 4-amino-4,6-dideoxy-glucose |
| 18449 |  AGM |
0 | C7 H17 N4 O2 | InChI=1S/C7H16N4O2/c1-4(1 1-7(9)10)2-3-5(8)6(12)13/ h4-5H,2-3,8H2,1H3,(H,12,1 3)(H4,9,10,11)/p+1/t4-,5- /m0/s1; AATIXZODJZMQQA-WHFBIAKZSA-O |
C[C@@H](CC[C@H](N)C(O)=O)NC(N)=[NH2+]; C [C@@H](CC[C@@H](C(=O)O)N)NC(=[NH2+])N; C C(CCC(C(=O)O)N)NC(=[NH2+])N; C[CH](CC[CH ](N)C(O)=O)NC(N)=[NH2+]; O=C(O)C(N)CCC(N \C(=[NH2+])N)C |
5-METHYL-ARGININE |
| 18450 |  AGN CHEMBL430399 ZINC000038351657 |
1 | C18 H24 N7 O13 P3 | InChI=1S/C18H24N7O13P3/c1 -20-10-5-3-2-4-9(10)17(27 )37-11-6-13(25-8-21-14-15 (25)22-18(19)23-16(14)26) 36-12(11)7-35-41(33,34)38 -40(31,32)24-39(28,29)30/ h2-5,8,11-13,20H,6-7H2,1H 3,(H,33,34)(H3,19,22,23,2 6)(H4,24,28,29,30,31,32)/ t11-,12+,13+/m0/s1; KKDONOVTNFZJLO-YNEHKIRRSA-N |
CNc1ccccc1C(=O)OC2CC(OC2COP(=O)(O)OP(=O) (NP(=O)(O)O)O)n3cnc4c3N=C(NC4=O)N; CNc1c cccc1C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@]( =O)(O)O[P@@](=O)(NP(=O)(O)O)O)n3cnc4c3N= C(NC4=O)N; CNc1ccccc1C(=O)O[CH]2C[CH](O[ CH]2CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O) n3cnc4C(=O)NC(=Nc34)N; CNc1ccccc1C(=O)O[ C@H]2C[C@@H](O[C@@H]2CO[P@@](O)(=O)O[P@@ ](O)(=O)N[P](O)(O)=O)n3cnc4C(=O)NC(=Nc34 )N; O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC4OC(n2 cnc1c2N=C(N)NC1=O)CC4OC(=O)c3ccccc3NC |
PHOSPHOAMINOPHOSPHONIC ACID 3'-O-(N-METHYLANTHRANILOYL-2'-DEOXYGUANYLATE ESTER |
| 18451 |  AGO ZINC000058661308 |
4 | C18 H22 N7 O14 P3 | InChI=1S/C18H22N7O14P3/c1 -20-9-5-3-2-4-8(9)17(28)3 8-13-10(6-36-42(34,35)39- 41(32,33)24-40(29,30)31)3 7-16(12(13)26)25-7-21-11- 14(25)22-18(19)23-15(11)2 7/h2-5,7,10,13,16,20H,6H2 ,1H3,(H,34,35)(H3,19,22,2 3,27)(H4,24,29,30,31,32,3 3)/t10-,13-,16-/m1/s1; RVBPPAHXMWBKDD-CKUKBARFSA-N |
CNc1ccccc1C(=O)O[CH]2[CH](CO[P](O)(=O)O[ P](O)(=O)N[P](O)(O)=O)O[CH](n3cnc4C(=O)N C(=Nc34)N)C2=O; CNc1ccccc1C(=O)O[C@@H]2[ C@@H](CO[P@](O)(=O)O[P@@](O)(=O)N[P](O)( O)=O)O[C@@H](n3cnc4C(=O)NC(=Nc34)N)C2=O; O=P(OCC2OC(C(=O)C2OC(=O)c1ccccc1NC)n3c4 N=C(N)NC(=O)c4nc3)(O)OP(=O)(O)NP(=O)(O)O ; CNc1ccccc1C(=O)OC2C(OC(C2=O)n3cnc4c3N= C(NC4=O)N)COP(=O)(O)OP(=O)(NP(=O)(O)O)O; CNc1ccccc1C(=O)O[C@@H]2[C@H](O[C@H](C2= O)n3cnc4c3N=C(NC4=O)N)CO[P@@](=O)(O)O[P@ @](=O)(NP(=O)(O)O)O |
2-amino-9-(5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-3-O-{[2-(methylamino)phenyl]carbonyl}-beta-D-erythro-pentofuranosyl-2-ulose)-1,9-dihydro-6H-purin-6-one |
| 18452 |  AGP CHEMBL396380 DB02445 ZINC000003870803 |
20 | C6 H16 N O8 P | InChI=1S/C6H16NO8P/c7-3(1 -8)5(10)6(11)4(9)2-15-16( 12,13)14/h3-6,8-11H,1-2,7 H2,(H2,12,13,14)/t3-,4+,5 +,6+/m0/s1; LBNVXZROMBUNNQ-SLPGGIOYSA-N |
C([C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O )O)O)O)N)O; N[C@@H](CO)[C@@H](O)[C@H](O) [C@H](O)CO[P](O)(O)=O; C(C(C(C(C(COP(=O) (O)O)O)O)O)N)O; N[CH](CO)[CH](O)[CH](O)[ CH](O)CO[P](O)(O)=O; O=P(O)(O)OCC(O)C(O) C(O)C(N)CO |
2-DEOXY-2-AMINO GLUCITOL-6-PHOSPHATE |
| 18453 |  AGQ ZINC000103531801 |
0 | C10 H13 N5 O4 | InChI=1S/C10H13N5O4/c11-5 (9(18)19)1-4-2-6(14-15-10 (12)13)8(17)3-7(4)16/h2-3 ,5,17H,1,11H2,(H,18,19)(H 4,12,13,15)/b14-6+/t5-/m0 /s1; DVEXRLWHFKQALH-YREIPCOHSA-N |
N[CH](CC1=CC(=NNC(N)=N)C(=CC1=O)O)C(O)=O ; [H]/N=C(\N)/N/N=C/1\C=C(C(=O)C=C1O)C[C @@H](C(=O)O)N; N[C@@H](CC1=CC(=N/NC(N)=N )\C(=CC1=O)O)C(O)=O; C1=C(C(=O)C=C(C1=NN C(=N)N)O)CC(C(=O)O)N; O=C1C=C(O)/C(=N/NC (=[N@H])N)C=C1CC(C(=O)O)N |
3-[(3E)-3-(carbamimidoylhydrazono)-4-hydroxy-6-oxocyclohexa-1,4-dien-1-yl]-L-alanine |
| 18454 |  AGR |
0 | C17 H31 O18 P | InChI=1S/C17H31O18P/c18-1 -6-9(23)10(24)11(25)16(31 -6)33-17(4-20)14(26)12(7( 2-19)32-17)34-36(28,29)35 -13-8(22)5(21)3-30-15(13) 27/h5-16,18-27H,1-4H2,(H, 28,29)/t5-,6+,7+,8-,9-,10 +,11+,12+,13+,14-,15+,16+ ,17-/m0/s1; BUKOQCAFSQWRGX-FSCBZTLPSA-N |
OC[CH]1O[CH](O[C]2(CO)O[CH](CO)[CH](O[P] (O)(=O)O[CH]3[CH](O)OC[CH](O)[CH]3O)[CH] 2O)[CH](O)[CH](O)[CH]1O; C1[C@@H]([C@@H] ([C@H]([C@@H](O1)O)OP(=O)(O)O[C@@H]2[C@H ](O[C@@]([C@H]2O)(CO)O[C@@H]3[C@@H]([C@@ H]([C@H]([C@H](O3)CO)O)O)O)CO)O)O; OC[C@ H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O[P ](O)(=O)O[C@H]3[C@H](O)OC[C@H](O)[C@@H]3 O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O; C1C( C(C(C(O1)O)OP(=O)(O)OC2C(OC(C2O)(CO)OC3C (C(C(C(O3)CO)O)O)O)CO)O)O; O=P(OC1C(O)C( O)COC1O)(OC3C(OC(OC2OC(CO)C(O)C(O)C2O)(C O)C3O)CO)O |
[(2R,3S,4S,5S)-2,5-bis(hydroxymethyl)-5-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidany l-oxolan-3-yl] [(2R,3R,4S,5S)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate; agrocinopine A |
| 18455 |  AGS CHEMBL131890 DB02930 ZINC000008295128 |
3077 | C10 H16 N5 O12 P3 S | InChI=1S/C10H16N5O12P3S/c 11-8-5-9(13-2-12-8)15(3-1 4-5)10-7(17)6(16)4(25-10) 1-24-28(18,19)26-29(20,21 )27-30(22,23)31/h2-4,6-7, 10,16-17H,1H2,(H,18,19)(H ,20,21)(H2,11,12,13)(H2,2 2,23,31)/t4-,6-,7-,10-/m1 /s1; NLTUCYMLOPLUHL-KQYNXXCUSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O P(=O)(O)OP(=S)(O)O)O)O)N; Nc1ncnc2n(cnc1 2)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O [P](O)(O)=S)[C@@H](O)[C@H]3O; Nc1ncnc2n( cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O) O[P](O)(O)=S)[CH](O)[CH]3O; c1nc(c2c(n1) n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(= O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N; O=P(O)(O P(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12 )N)C(O)C3O |
PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER; ATP-GAMMA-S; ADENOSINE 5'-(3-THIOTRIPHOSPHATE); ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE); ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE |
| 18456 |  AGT ZINC000058638446 |
0 | C8 H20 N4 O2 S | InChI=1S/C8H20N4O2S/c9-3- 1-2-4-12-8(11)15-5-6(10)7 (13)14/h6,8,12H,1-5,9-11H 2,(H,13,14)/t6-,8-/m0/s1; GZLBOQUKGXMSFX-XPUUQOCRSA-N |
C(CCNC(N)SCC(C(=O)O)N)CN; O=C(O)C(N)CSC( NCCCCN)N; NCCCCN[CH](N)SC[CH](N)C(O)=O; C(CCN[C@H](N)SC[C@@H](C(=O)O)N)CN; NCCCC N[C@H](N)SC[C@H](N)C(O)=O |
S-{(S)-AMINO[(4-AMINOBUTYL)AMINO]METHYL}-L-CYSTEINE |
| 18457 |  AGU CHEMBL225304 DB05383 ZINC000008034829 |
4 | C H6 N4 | InChI=1S/CH6N4/c2-1(3)5-4 /h4H2,(H4,2,3,5); HAMNKKUPIHEESI-UHFFFAOYSA-N |
C(=N)(N)NN; NNC(N)=N; [N@H]=C(N)NN | AMINOGUANIDINE |
| 18458 |  AGV CHEMBL493457 ZINC000040430062 |
1 | C12 H17 N5 O3 | InChI=1S/C12H17N5O3/c13-1 2-10-9(15-5-16-12)6(1-14- 10)2-17-3-8(19)11(20)7(17 )4-18/h1,5,7-8,11,14,18-2 0H,2-4H2,(H2,13,15,16)/t7 -,8+,11-/m1/s1; RCLRGJMFVIDWTM-VHSKPIJISA-N |
Nc1ncnc2c(CN3C[CH](O)[CH](O)[CH]3CO)c[nH ]c12; c1c(c2c([nH]1)c(ncn2)N)CN3C[C@@H]( [C@@H]([C@H]3CO)O)O; c1c(c2c([nH]1)c(ncn 2)N)CN3CC(C(C3CO)O)O; OCC3N(Cc2cnc1c2ncn c1N)CC(O)C3O; Nc1ncnc2c(CN3C[C@H](O)[C@H ](O)[C@H]3CO)c[nH]c12 |
(2R,3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol |
| 18459 |  AGW ZINC000263620711 |
1 | C24 H35 O19 P | InChI=1S/C24H35O19P/c25-6 -12-15(30)16(31)17(32)23( 38-12)41-24(9-27)20(39-21 (33)10-4-2-1-3-5-10)18(13 (7-26)40-24)42-44(35,36)4 3-19-14(29)11(28)8-37-22( 19)34/h1-5,11-20,22-23,25 -32,34H,6-9H2,(H,35,36)/t 11-,12+,13+,14-,15-,16+,1 7+,18+,19+,20-,22+,23+,24 -/m0/s1; LMASXRQPXQBKBC-GJRQBPJOSA-N |
c1ccc(cc1)C(=O)OC2C(C(OC2(CO)OC3C(C(C(C( O3)CO)O)O)O)CO)OP(=O)(O)OC4C(C(COC4O)O)O ; OC[CH]1O[CH](O[C]2(CO)O[CH](CO)[CH](O[ P](O)(=O)O[CH]3[CH](O)OC[CH](O)[CH]3O)[C H]2OC(=O)c4ccccc4)[CH](O)[CH](O)[CH]1O; OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H ](O[P](O)(=O)O[C@H]3[C@H](O)OC[C@H](O)[C @@H]3O)[C@@H]2OC(=O)c4ccccc4)[C@H](O)[C@ H](O)[C@H]1O; c1ccc(cc1)C(=O)O[C@H]2[C@@ H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@@H ]([C@H]([C@H](O3)CO)O)O)O)CO)OP(=O)(O)O[ C@@H]4[C@H]([C@H](CO[C@H]4O)O)O; O=C(OC3 C(OC1OC(CO)C(O)C(O)C1O)(OC(CO)C3OP(=O)(O C2C(O)C(O)COC2O)O)CO)c4ccccc4 |
|
| 18460 |  AGX ZINC000039310193 |
1 | C16 H13 Cl2 N3 O2 | InChI=1S/C16H13Cl2N3O2/c1 -9(15-20-13-4-2-3-5-14(13 )21-15)23-16(22)19-10-6-7 -11(17)12(18)8-10/h2-9H,1 H3,(H,19,22)(H,20,21)/t9- /m0/s1; MVMZWHAHBIJEDT-VIFPVBQESA-N |
CC(c1[nH]c2ccccc2n1)OC(=O)Nc3ccc(c(c3)Cl )Cl; C[C@@H](c1[nH]c2ccccc2n1)OC(=O)Nc3c cc(c(c3)Cl)Cl; Clc1ccc(cc1Cl)NC(=O)OC(c3 nc2ccccc2n3)C; C[C@H](OC(=O)Nc1ccc(Cl)c( Cl)c1)c2[nH]c3ccccc3n2; C[CH](OC(=O)Nc1c cc(Cl)c(Cl)c1)c2[nH]c3ccccc3n2 |
(1S)-1-(1H-benzimidazol-2-yl)ethyl (3,4-dichlorophenyl)carbamate |
| 18461 |  AGY CHEMBL1230881 ZINC000039310218 |
1 | C22 H22 N4 O4 | InChI=1S/C22H22N4O4/c1-22 (2,3)17-12-11-15(13-19(17 )26(29)30)20(27)24-25-21( 28)23-18-10-6-8-14-7-4-5- 9-16(14)18/h4-13H,1-3H3,( H,24,27)(H2,23,25,28); YZMKNNITNHTADN-UHFFFAOYSA-N |
CC(C)(C)c1ccc(cc1[N+]([O-])=O)C(=O)NNC(= O)Nc2cccc3ccccc23; [O-][N+](=O)c1c(ccc(c 1)C(=O)NNC(=O)Nc3cccc2ccccc23)C(C)(C)C; CC(C)(C)c1ccc(cc1[N+](=O)[O-])C(=O)NNC(= O)Nc2cccc3c2cccc3 |
2-[(4-tert-butyl-3-nitrophenyl)carbonyl]-N-naphthalen-1-ylhydrazinecarboxamide |
| 18462 |  AH0 ZINC000034118661 |
14 | C11 H17 N O7 | InChI=1S/C11H17NO7/c1-4(1 0(15)16)18-9-7(12-5(2)13) 11-17-3-6(19-11)8(9)14/h4 ,6-9,11,14H,3H2,1-2H3,(H, 12,13)(H,15,16)/t4-,6-,7- ,8-,9-,11-/m1/s1; ZFEGYUMHFZOYIY-YVNCZSHWSA-N |
C[CH](O[CH]1[CH](O)[CH]2CO[CH](O2)[CH]1N C(C)=O)C(O)=O; C[C@@H](O[C@H]1[C@H](O)[C @H]2CO[C@H](O2)[C@@H]1NC(C)=O)C(O)=O; CC (C(=O)O)OC1C(C2OCC(C1O)O2)NC(=O)C; C[C@H ](C(=O)O)O[C@@H]1[C@H]([C@@H]2OC[C@H]([C @H]1O)O2)NC(=O)C; O=C(O)C(OC2C(O)C1OC(OC 1)C2NC(=O)C)C |
2-(2-ACETYLAMINO-4-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCT-3-YLOXY)-PROPIONIC ACID; 1,6-anhydro-N-acetylmuramic acid |
| 18463 |  AH1 CHEMBL171148 DB01732 ZINC000003833861 |
2 | C33 H34 N2 O5 | InChI=1S/C33H34N2O5/c36-3 1-29(23-39-27-17-9-3-10-1 8-27)34(21-25-13-5-1-6-14 -25)33(38)35(22-26-15-7-2 -8-16-26)30(32(31)37)24-4 0-28-19-11-4-12-20-28/h1- 20,29-32,36-37H,21-24H2/t 29-,30-,31+,32+/m1/s1; SQBOSZXDOHQFAA-ZRTHHSRSSA-N |
c1ccc(cc1)CN2C(C(C(C(N(C2=O)Cc3ccccc3)CO c4ccccc4)O)O)COc5ccccc5; c1ccc(cc1)CN2[C @@H]([C@@H]([C@H]([C@H](N(C2=O)Cc3ccccc3 )COc4ccccc4)O)O)COc5ccccc5; O[CH]1[CH](O )[CH](COc2ccccc2)N(Cc3ccccc3)C(=O)N(Cc4c cccc4)[CH]1COc5ccccc5; O[C@@H]1[C@@H](O) [C@@H](COc2ccccc2)N(Cc3ccccc3)C(=O)N(Cc4 ccccc4)[C@@H]1COc5ccccc5; O=C1N(C(C(O)C( O)C(N1Cc2ccccc2)COc3ccccc3)COc4ccccc4)Cc 5ccccc5 |
AHA001; (4R,5S, 6S, 7R)-1,3-DIBENZYL-4,7-BIS(PHENOXYMETHYL)-5,6-DIHYDROXY-1,3 DIAZEPAN-2-ONE |
| 18464 |  AH2 CHEMBL3800290 ZINC000005851505 |
3 | C6 H12 O5 | InChI=1S/C6H12O5/c7-1-4-6 (10)5(9)3(8)2-11-4/h3-10H ,1-2H2/t3-,4-,5-,6-/m1/s1; MPCAJMNYNOGXPB-KVTDHHQDSA-N |
OC[CH]1OC[CH](O)[CH](O)[CH]1O; C1[C@H]([ C@H]([C@@H]([C@H](O1)CO)O)O)O; C1C(C(C(C (O1)CO)O)O)O; OC[C@H]1OC[C@@H](O)[C@@H]( O)[C@@H]1O |
1-deoxy-alpha-D-mannopyranose; 1,5-Anhydromannitol; 1-deoxy-alpha-D-mannose; 1-deoxy-D-mannose; 1-deoxy-mannose |
| 18465 |  AH3 CHEMBL4440925 |
2 | C13 H17 N O3 | InChI=1S/C13H17NO3/c1-3-1 7-13-7-11-8-14(9-15)5-4-1 0(11)6-12(13)16-2/h6-7,9H ,3-5,8H2,1-2H3; AHNXCKQTSDSRHD-UHFFFAOYSA-N |
CCOc1cc2CN(CCc2cc1OC)C=O; c2c1c(CCN(C1)C =O)cc(c2OCC)OC; CCOc1cc2c(cc1OC)CCN(C2)C =O |
7-ethoxy-6-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde |
| 18466 |  AH4 CHEMBL2364628 DB12376 ZINC000089630354 |
2 | C24 H27 N5 O3 | InChI=1S/C24H27N5O3/c30-2 2(28-32)15-9-1-2-10-16-25 -23(31)19-17-26-24(27-18- 19)29(20-11-5-3-6-12-20)2 1-13-7-4-8-14-21/h3-8,11- 14,17-18,32H,1-2,9-10,15- 16H2,(H,25,31)(H,28,30); QGZYDVAGYRLSKP-UHFFFAOYSA-N |
ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c2ccccc2) c3ccccc3; N(O)C(CCCCCCNC(c3cnc(N(c1ccccc 1)c2ccccc2)nc3)=O)=O; c1ccc(cc1)N(c2cccc c2)c3ncc(cn3)C(=O)NCCCCCCC(=O)NO |
2-(diphenylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide |
| 18467 |  AH6 CHEMBL4525913 |
2 | C13 H17 N O3 | InChI=1S/C13H17NO3/c1-3-1 7-13-6-10-4-5-14(9-15)8-1 1(10)7-12(13)16-2/h6-7,9H ,3-5,8H2,1-2H3; ARDPDBIUWVOVEW-UHFFFAOYSA-N |
CCOc1cc2c(cc1OC)CN(CC2)C=O; CCOc1cc2CCN( Cc2cc1OC)C=O; c2c1CN(CCc1cc(c2OC)OCC)C=O |
6-ethoxy-7-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde |
| 18468 |  AH7 CHEMBL3935992 |
4 | C17 H18 F2 N4 O2 | InChI=1S/C17H18F2N4O2/c18 -17(19)8-6-16(7-9-17,13-4 -2-1-3-5-13)22-15-20-10-1 2(11-21-15)14(24)23-25/h1 -5,10-11,25H,6-9H2,(H,23, 24)(H,20,21,22); MRWCVKLVSWYIFO-UHFFFAOYSA-N |
c1ccc(cc1)C2(CCC(CC2)(F)F)Nc3ncc(cn3)C(= O)NO; C2(Nc1ncc(cn1)C(NO)=O)(CCC(CC2)(F) F)c3ccccc3; ONC(=O)c1cnc(NC2(CCC(F)(F)CC 2)c3ccccc3)nc1 |
2-[(4,4-difluoro-1-phenylcyclohexyl)amino]-N-hydroxypyrimidine-5-carboxamide |
| 18469 |  AH8 CHEMBL1230883 |
4 | C5 H9 N3 O4 | InChI=1S/C5H9N3O4/c6-8-7- 5-4(11)3(10)2(1-9)12-5/h2 -5,9-11H,1H2/t2-,3-,4+,5+ /m0/s1; DHFFHQUOZLQWBU-QMKXCQHVSA-N |
C(C1C(C(C(O1)N=[N+]=[N-])O)O)O; [N-]=[N+ ]=N/C1OC(C(O)C1O)CO; C([C@H]1[C@@H]([C@H ]([C@@H](O1)N=[N+]=[N-])O)O)O; OC[CH]1O[ CH](N=[N+]=[N-])[CH](O)[CH]1O; OC[C@@H]1 O[C@@H](N=[N+]=[N-])[C@H](O)[C@H]1O |
(2R,3R,4R,5S)-2-azido-5-(hydroxymethyl)oxolane-3,4-diol; (2R,3R,4R,5S)-2-azido-5-(hydroxymethyl)tetrahydrofuran-3,4-diol |
| 18470 |  AH9 CHEMBL4455732 ZINC000038293661 |
4 | C12 H15 N O3 | InChI=1S/C12H15NO3/c1-15- 11-5-9-3-4-13(8-14)7-10(9 )6-12(11)16-2/h5-6,8H,3-4 ,7H2,1-2H3; ARFLPTKBAXCEKC-UHFFFAOYSA-N |
COc1cc2c(cc1OC)CN(CC2)C=O; COc1cc2CCN(Cc 2cc1OC)C=O; c2c1CN(CCc1cc(c2OC)OC)C=O |
6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde |
| 18471 |  AHA CHEMBL1046 DB00513 |
0 | C6 H13 N O2 | InChI=1/C6H13NO2/c7-5-3-1 -2-4-6(8)9/h1-5,7H2,(H,8, 9)/f/h8H; SLXKOJJOQWFEFD-FZOZFQFYCD |
O=C(O)CCCCCN; C(CCC(=O)O)CCN; NCCCCCC(O) =O |
6-AMINO HEXANOIC ACID |
| 18472 |  AHB DB04527 |
1 | C4 H8 N2 O4 | InChI=1S/C4H8N2O4/c5-1(4( 9)10)2(7)3(6)8/h1-2,7H,5H 2,(H2,6,8)(H,9,10)/t1-,2- /m0/s1; VQTLPSCRBFYDNX-LWMBPPNESA-N |
[C@H]([C@@H](C(=O)N)O)(C(=O)O)N; C(C(C(= O)N)O)(C(=O)O)N; N[C@@H]([C@H](O)C(N)=O) C(O)=O; N[CH]([CH](O)C(N)=O)C(O)=O; O=C( O)C(N)C(O)C(=O)N |
BETA-HYDROXYASPARAGINE |
| 18473 |  AHC DB03210 ZINC000000283596 |
2 | C9 H11 N O2 | InChI=1S/C9H11NO2/c10-8-4 -1-7(2-5-8)3-6-9(11)12/h1 -2,4-5H,3,6,10H2,(H,11,12 ); WXOHKMNWMKZMND-UHFFFAOYSA-N |
O=C(O)CCc1ccc(N)cc1; Nc1ccc(CCC(O)=O)cc1 ; c1cc(ccc1CCC(=O)O)N |
4-AMINOHYDROCINNAMIC ACID |
| 18474 |  AHD |
30 | C4 H9 N O7 P2 | InChI=1S/C4H13NO7P2/c5-3- 1-2-4(6,13(7,8)9)14(10,11 )12/h6H,1-3,5H2,(H2,7,8,9 )(H2,10,11,12)/p-4; OGSPWJRAVKPPFI-UHFFFAOYSA-J |
C(CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]) CN; NCCCC(O)([P]([O-])([O-])=O)[P]([O-]) ([O-])=O; [O-]P([O-])(=O)C(O)(CCCN)P(=O) ([O-])[O-] |
4-AMINO-1-HYDROXYBUTANE-1,1-DIYLDIPHOSPHONATE; ALENDRONATE; FOSAMAX (TM) |
| 18475 |  AHE DB04153 ZINC000003870218 |
2 | C11 H19 N3 O7 S | InChI=1S/C11H19N3O7S/c12- 6(11(20)21)1-2-8(16)14-7( 4-22-5-15)10(19)13-3-9(17 )18/h6-7,15H,1-5,12H2,(H, 13,19)(H,14,16)(H,17,18)( H,20,21)/t6-,7-/m0/s1; PIUSLWSYOYFRFR-BQBZGAKWSA-N |
C(CC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O)[C@@H ](C(=O)O)N; N[CH](CCC(=O)N[CH](CSCO)C(=O )NCC(O)=O)C(O)=O; O=C(NC(C(=O)NCC(=O)O)C SCO)CCC(C(=O)O)N; C(CC(=O)NC(CSCO)C(=O)N CC(=O)O)C(C(=O)O)N; N[C@@H](CCC(=O)N[C@@ H](CSCO)C(=O)NCC(O)=O)C(O)=O |
2-AMINO-4-[1-CARBOXYMETHYL-CARBAMOYL)-2-HYDROXYMETHYLSULFANYL-ETHYLCARBAMOYL]-BUTYRIC ACID; S-HYDROXYMETHYL GLUTATHIONE |
| 18476 |  AHF DB04042 ZINC000058626840 |
2 | C35 H40 N2 O9 S | InChI=1S/C35H40N2O9S/c1-4 4-35(41)28-18-16-26(17-19 -28)21-37-32(24-46-30-10- 6-3-7-11-30)34(40)33(39)3 1(23-45-29-8-4-2-5-9-29)3 6(47(37,42)43)20-25-12-14 -27(22-38)15-13-25/h2-19, 31-35,38-41H,20-24H2,1H3/ t31-,32-,33+,34+,35+/m1/s 1; XLJNZONSWKENRP-VABIIVNOSA-N |
CO[CH](O)c1ccc(CN2[CH](COc3ccccc3)[CH](O )[CH](O)[CH](COc4ccccc4)N(Cc5ccc(CO)cc5) [S]2(=O)=O)cc1; COC(c1ccc(cc1)CN2[C@@H]( [C@@H]([C@H]([C@H]([N@](S2(=O)=O)Cc3ccc( cc3)CO)COc4ccccc4)O)O)COc5ccccc5)O; O=S2 (=O)N(C(C(O)C(O)C(N2Cc1ccc(cc1)C(O)OC)CO c3ccccc3)COc4ccccc4)Cc5ccc(cc5)CO; COC(c 1ccc(cc1)CN2C(C(C(C(N(S2(=O)=O)Cc3ccc(cc 3)CO)COc4ccccc4)O)O)COc5ccccc5)O; CO[C@H ](O)c1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C @@H](O)[C@@H](COc4ccccc4)N(Cc5ccc(CO)cc5 )[S]2(=O)=O)cc1 |
2-[4-(HYDROXY-METHOXY-METHYL)-BENZYL]-7-(4-HYDROXYMETHYL-BENZYL)-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1LAMBDA6-[1,2,7]THIADIAZEPANE-4,5-DIOL |
| 18477 |  AHG DB02778 ZINC000003870733 |
20 | C6 H14 O11 P2 | InChI=1S/C6H14O11P2/c7-5- 3(1-15-18(9,10)11)17-4(6( 5)8)2-16-19(12,13)14/h3-8 H,1-2H2,(H2,9,10,11)(H2,1 2,13,14)/t3-,4+,5-,6-/m1/ s1; WSMBXSQDFPTODV-JGWLITMVSA-N |
C(C1C(C(C(O1)COP(=O)(O)O)O)O)OP(=O)(O)O; O[C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C @H]1CO[P](O)(O)=O; C([C@H]1[C@H]([C@@H]( [C@H](O1)COP(=O)(O)O)O)O)OP(=O)(O)O; O[C H]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1CO[P] (O)(O)=O; O=P(OCC1OC(C(O)C1O)COP(=O)(O)O )(O)O |
2,5-anhydro-1,6-di-O-phosphono-D-glucitol; 2,5-ANHYDROGLUCITOL-1,6-BIPHOSPHATE |
| 18478 |  AHH ZINC000006397980 |
0 | C7 H15 N O3 | InChI=1S/C7H15NO3/c1-2-3- 4-5(8)6(9)7(10)11/h5-6,9H ,2-4,8H2,1H3,(H,10,11)/t5 -,6+/m1/s1; OLXJKXTUQZYCKF-RITPCOANSA-N |
CCCC[CH](N)[CH](O)C(O)=O; O=C(O)C(O)C(N) CCCC; CCCC[C@@H](N)[C@H](O)C(O)=O; CCCC[ C@H]([C@@H](C(=O)O)O)N; CCCCC(C(C(=O)O)O )N |
AMINO-HYDROXYHEPTANOIC ACID |
| 18479 |  AHI DB04197 |
3 | C4 H13 N4 O | InChI=1S/C4H12N4O/c5-2-1- 3-7-4(6)8-9/h9H,1-3,5H2,( H3,6,7,8)/p+1; HYBLXYGPQAIGPY-UHFFFAOYSA-O |
C(C[NH3+])CNC(=NO)N; NC(NCCC[NH3+])=NO; N(/O)=C(/N)NCCC[NH3+]; N\C(NCCC[NH3+])=N /O; C(C[NH3+])CN/C(=N/O)/N |
3-{[(E)-AMINO(HYDROXYIMINO)METHYL]AMINO}PROPAN-1-AMINIUM; DESCARBOXY-NOR-N(OMEGA)-HYDROXY-L-ARGININE |
| 18480 |  AHK |
3 | C24 H25 Cl N3 | InChI=1S/C24H24ClN3/c1-2- 18-7-3-4-8-19(18)20-12-11 -17(15-21(20)25)16-26-14- 13-24-27-22-9-5-6-10-23(2 2)28-24/h3-12,15,26H,2,13 -14,16H2,1H3,(H,27,28)/p+ 1; KRBLCAFSNUMAQS-UHFFFAOYSA-O |
CCc1ccccc1c2ccc(C[NH2+]CCc3[nH]c4ccccc4n 3)cc2Cl; CCc1ccccc1c2ccc(cc2Cl)C[NH2+]CC c3[nH]c4ccccc4n3 |
2-(1~{H}-benzimidazol-2-yl)ethyl-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]azanium |
| 18481 |  AHL CHEMBL376027 |
4 | C6 H15 N5 O2 | InChI=1S/C6H15N5O2/c7-4(5 (12)11-13)2-1-3-10-6(8)9/ h4,13H,1-3,7H2,(H,11,12)( H4,8,9,10)/t4-/m0/s1; IXHTVNGQTIZAFS-BYPYZUCNSA-N |
[H]/N=C(\N)/NCCC[C@@H](C(=O)NO)N; O=C(NO )C(N)CCCNC(=[N@H])N; [H]N=C(N)NCCCC(C(=O )NO)N; N[C@@H](CCCNC(N)=N)C(=O)NO; N[CH] (CCCNC(N)=N)C(=O)NO |
N-HYDROXY-L-ARGININAMIDE; L-ARGININE HYDROXAMATE |
| 18482 |  AHM CHEMBL1230892 ZINC000012502591 |
4 | C6 H14 O11 P2 | InChI=1S/C6H14O11P2/c7-5- 3(1-15-18(9,10)11)17-4(6( 5)8)2-16-19(12,13)14/h3-8 H,1-2H2,(H2,9,10,11)(H2,1 2,13,14)/t3-,4-,5-,6-/m1/ s1; WSMBXSQDFPTODV-KVTDHHQDSA-N |
O[C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@ @H]1CO[P](O)(O)=O; C(C1C(C(C(O1)COP(=O)( O)O)O)O)OP(=O)(O)O; O[CH]1[CH](O)[CH](CO [P](O)(O)=O)O[CH]1CO[P](O)(O)=O; C([C@@H ]1[C@H]([C@@H]([C@H](O1)COP(=O)(O)O)O)O) OP(=O)(O)O; O=P(OCC1OC(C(O)C1O)COP(=O)(O )O)(O)O |
2,5-anhydro-1,6-di-O-phosphono-D-mannitol; 2,5-ANHYDROMANNITOL-1,6-DIPHOSPHATE |
| 18483 |  AHN CHEMBL1230893 DB04622 ZINC000000404262 |
6 | C7 H11 N3 O | InChI=1S/C7H11N3O/c1-6(11 )9-3-2-7-4-8-5-10-7/h4-5H ,2-3H2,1H3,(H,8,10)(H,9,1 1); XJWPISBUKWZALE-UHFFFAOYSA-N |
CC(=O)NCCc1c[nH]cn1; O=C(NCCc1ncnc1)C | N-[2-(1H-IMIDAZOL-4-YL)ETHYL]ACETAMIDE; N-ACETYLHISTAMINE |
| 18484 |  AHO CHEMBL177196 ZINC000005419884 |
0 | C7 H14 N2 O4 | InChI=1S/C7H14N2O4/c1-5(1 0)9(13)4-2-3-6(8)7(11)12/ h6,13H,2-4,8H2,1H3,(H,11, 12)/t6-/m0/s1; LUZHSHCYVQASCO-LURJTMIESA-N |
CC(=O)N(CCC[C@@H](C(=O)O)N)O; CC(=O)N(CC CC(C(=O)O)N)O; O=C(N(O)CCCC(N)C(=O)O)C; CC(=O)N(O)CCC[C@H](N)C(O)=O; CC(=O)N(O)C CC[CH](N)C(O)=O |
N-ACETYL-N-HYDROXY-L-ORNITHINE; 5-(ACETYL-HYDROXY-AMINO)-2-AMINO-PENTANOIC ACID |
| 18485 |  AHP CHEMBL73530 ZINC000001570970 |
0 | C7 H15 N O2 | InChI=1S/C7H15NO2/c1-2-3- 4-5-6(8)7(9)10/h6H,2-5,8H 2,1H3,(H,9,10)/t6-/m0/s1; RDFMDVXONNIGBC-LURJTMIESA-N |
CCCCC[C@H](N)C(O)=O; O=C(O)C(N)CCCCC; CC CCC[CH](N)C(O)=O; CCCCC[C@@H](C(=O)O)N; CCCCCC(C(=O)O)N |
2-AMINO-HEPTANOIC ACID |
| 18486 |  AHQ ZINC000058626940 |
1 | C14 H14 N2 O8 | InChI=1S/C14H14N2O8/c17-1 0-4-2-6(14(23)24)15-8(4)7 -3(12(19)20)1-5(13(21)22) 16-9(7)11(10)18/h3,5-6,15 -18H,1-2H2,(H,19,20)(H,21 ,22)(H,23,24)/t3-,5-,6+/m 1/s1; AEQJGIAJKMGQCZ-PUFIMZNGSA-N |
C1c2c(c3c(c(c2O)O)NC(CC3C(=O)O)C(=O)O)NC 1C(=O)O; OC(=O)[C@H]1C[C@@H](C(O)=O)c2c( N1)c(O)c(O)c3C[C@H](Nc23)C(O)=O; OC(=O)[ CH]1C[CH](C(O)=O)c2c(N1)c(O)c(O)c3C[CH]( Nc23)C(O)=O; O=C(O)C3Nc1c(c(O)c(O)c2c1C( C(=O)O)CC(C(=O)O)N2)C3; C1c2c(c3c(c(c2O) O)N[C@H](C[C@H]3C(=O)O)C(=O)O)N[C@@H]1C( =O)O |
(2S,7R,9R)-4,5-dihydroxy-2,3,6,7,8,9-hexahydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid |
| 18487 |  AHR DB03142 ZINC000002569310 |
229 | C5 H10 O5 | InChI=1S/C5H10O5/c6-1-2-3 (7)4(8)5(9)10-2/h2-9H,1H2 /t2-,3-,4+,5+/m0/s1; HMFHBZSHGGEWLO-QMKXCQHVSA-N |
C([C@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O; C(C1C(C(C(O1)O)O)O)O; OC[CH]1O[CH](O)[CH ](O)[CH]1O; OC[C@@H]1O[C@@H](O)[C@H](O)[ C@H]1O; OC1C(OC(O)C1O)CO |
alpha-L-arabinofuranose; alpha-L-arabinose; L-arabinose; arabinose |
| 18488 |  AHS ZINC000034930457 |
0 | C15 H30 N2 O3 | InChI=1S/C15H30N2O3/c1-11 (2)9-17(15(19)20)10-14(18 )13(16)8-12-6-4-3-5-7-12/ h11-14,18H,3-10,16H2,1-2H 3,(H,19,20)/t13-,14-/m0/s 1; AXBVZKHUXGSFMA-KBPBESRZSA-N |
CC(C)CN(CC(C(CC1CCCCC1)N)O)C(=O)O; CC(C) CN(C[CH](O)[CH](N)CC1CCCCC1)C(O)=O; CC(C )CN(C[C@@H]([C@H](CC1CCCCC1)N)O)C(=O)O; O=C(O)N(CC(C)C)CC(O)C(N)CC1CCCCC1; CC(C) CN(C[C@H](O)[C@@H](N)CC1CCCCC1)C(O)=O |
(3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTYL)-ISOBUTYL-CARBAMIC ACID |
| 18489 |  AHT DB07353 ZINC000034930550 |
0 | C11 H18 N2 O2 | InChI=1S/C11H18N2O2/c12-9 (3-6-11(13)15)7-8-1-4-10( 14)5-2-8/h1-2,4-5,9,11,14 -15H,3,6-7,12-13H2/t9-,11 +/m1/s1; VTBBVHAOBBELOH-KOLCDFICSA-N |
N[CH](O)CC[CH](N)Cc1ccc(O)cc1; N[C@@H](O )CC[C@@H](N)Cc1ccc(O)cc1; Oc1ccc(cc1)CC( N)CCC(O)N; c1cc(ccc1CC(CCC(N)O)N)O; c1cc (ccc1C[C@@H](CCC(N)O)N)O |
4-(2,5-DIAMINO-5-HYDROXY-PENTYL)-PHENOL |
| 18490 |  AHU ZINC000003805724 |
2 | C10 H13 I N2 O5 | InChI=1S/C10H13IN2O5/c11- 6-2-13(10(17)12-9(6)16)5- 1-7(15)8(3-14)18-4-5/h2,5 ,7-8,14-15H,1,3-4H2,(H,12 ,16,17)/t5-,7-,8+/m0/s1; PJDQVZSBWDEYOF-APQOSEDMSA-N |
C1C(COC(C1O)CO)N2C=C(C(=O)NC2=O)I; OC[CH ]1OC[CH](C[CH]1O)N2C=C(I)C(=O)NC2=O; OC[ C@H]1OC[C@H](C[C@@H]1O)N2C=C(I)C(=O)NC2= O; C1[C@@H](CO[C@@H]([C@H]1O)CO)N2C=C(C( =O)NC2=O)I; IC1=CN(C(=O)NC1=O)C2CC(O)C(O C2)CO |
1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(5-IODOURACIL-1-YL)-D-ABABINO-HEXITOL |
| 18491 |  AHW ZINC000034061011 |
1 | C13 H14 O | InChI=1S/C13H14O/c1-3-10- 4-5-11-6-7-13(14-2)9-12(1 1)8-10/h4-9H,3H2,1-2H3; IZQPFGFFOUIMRX-UHFFFAOYSA-N |
CCc1ccc2ccc(cc2c1)OC; CCc1ccc2ccc(OC)cc2 c1 |
2-ethyl-7-methoxy-naphthalene |
| 18492 |  AHX ZINC000016051499 |
1 | C13 H20 N7 O9 P | InChI=1S/C13H20N7O9P/c14- 5(1-21)12(24)19-29-30(25, 26)27-2-6-8(22)9(23)13(28 -6)20-4-18-7-10(15)16-3-1 7-11(7)20/h3-6,8-9,13,21- 23H,1-2,14H2,(H,19,24)(H, 25,26)(H2,15,16,17)/t5-,6 +,8+,9+,13+/m0/s1; WBBUFKBXWUDMQG-YTMOPEAISA-N |
O=P(O)(ONC(=O)C(N)CO)OCC3OC(n2cnc1c(ncnc 12)N)C(O)C3O; c1nc(c2c(n1)n(cn2)[C@H]3[C @@H]([C@@H]([C@H](O3)CO[P@](=O)(O)ONC(=O )[C@H](CO)N)O)O)N; N[C@@H](CO)C(=O)NO[P@ ](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O) n2cnc3c(N)ncnc23; c1nc(c2c(n1)n(cn2)C3C( C(C(O3)COP(=O)(O)ONC(=O)C(CO)N)O)O)N; N[ CH](CO)C(=O)NO[P](O)(=O)OC[CH]1O[CH]([CH ](O)[CH]1O)n2cnc3c(N)ncnc23 |
SERYL-HYDROXAMATE-ADENOSINE MONOPHOSPHATE |
| 18493 |  AHY |
1 | C10 H21 N O3 | InChI=1S/C10H21NO3/c1-2-3 -4-5-6-7-8(11)9(12)10(13) 14/h8-9,12H,2-7,11H2,1H3, (H,13,14)/t8-,9+/m1/s1; CZHBZYFMCYCASB-BDAKNGLRSA-N |
CCCCCCCC(C(C(=O)O)O)N; CCCCCCC[C@H]([C@@ H](C(=O)O)O)N; CCCCCCC[C@@H](N)[C@H](O)C (O)=O; O=C(O)C(O)C(N)CCCCCCC; CCCCCCC[CH ](N)[CH](O)C(O)=O |
(2S,3R)-3-AMINO-2-HYDROXYDECANOIC ACID |
| 18494 |  AHZ DB04362 |
20 | C17 H19 N6 O12 P2 S | InChI=1S/C17H22N6O12P2S/c 1-7-9(38-15(22-7)17(26)27 )2-3-32-36(28,29)35-37(30 ,31)33-4-8-11(24)12(25)16 (34-8)23-6-21-10-13(18)19 -5-20-14(10)23/h5-6,8,11- 12,16,24-25H,2-4H2,1H3,(H ,26,27)(H,28,29)(H,30,31) (H2,18,19,20)/p-3/t8-,11- ,12-,16-/m1/s1; VGXBGQACJQRWLV-LKGUXBDMSA-K |
Cc1c(sc(n1)C(=O)[O-])CCOP(=O)([O-])OP(=O )([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3 cnc4c3ncnc4N)O)O; Cc1c(sc(n1)C(=O)[O-])C COP(=O)([O-])OP(=O)([O-])OCC2C(C(C(O2)n3 cnc4c3ncnc4N)O)O; O=C([O-])c1nc(c(s1)CCO P([O-])(=O)OP([O-])(=O)OCC4OC(n2c3ncnc(N )c3nc2)C(O)C4O)C; Cc1nc(sc1CCO[P]([O-])( =O)O[P]([O-])(=O)OC[C@H]2O[C@H]([C@H](O) [C@@H]2O)n3cnc4c(N)ncnc34)C([O-])=O; Cc1 nc(sc1CCO[P]([O-])(=O)O[P]([O-])(=O)OC[C H]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34) C([O-])=O |
ADENOSINE DIPHOSPHATE 5-(BETA-ETHYL)-4-METHYL-THIAZOLE-2-CARBOXYLIC ACID |
| 18495 |  AI CHEMBL407875 ZINC000095613632 |
2 | C44 H64 N8 O6 | InChI=1S/C44H64N8O6/c1-29 (2)37(49-43(57)51(5)27-33 -21-13-15-23-45-33)41(55) 47-35(25-31-17-9-7-10-18- 31)39(53)40(54)36(26-32-1 9-11-8-12-20-32)48-42(56) 38(30(3)4)50-44(58)52(6)2 8-34-22-14-16-24-46-34/h7 ,9-10,13-18,21-24,29-30,3 2,35-40,53-54H,8,11-12,19 -20,25-28H2,1-6H3,(H,47,5 5)(H,48,56)(H,49,57)(H,50 ,58)/t35-,36-,37-,38-,39- ,40-/m0/s1; JQIFSYRTTKZQMY-UNHORJANSA-N |
CC(C)[CH](NC(=O)N(C)Cc1ccccn1)C(=O)N[CH] (CC2CCCCC2)[CH](O)[CH](O)[CH](Cc3ccccc3) NC(=O)[CH](NC(=O)N(C)Cc4ccccn4)C(C)C; O= C(N(Cc1ncccc1)C)NC(C(=O)NC(Cc2ccccc2)C(O )C(O)C(NC(=O)C(NC(=O)N(C)Cc3ncccc3)C(C)C )CC4CCCCC4)C(C)C; CC(C)[C@H](NC(=O)N(C)C c1ccccn1)C(=O)N[C@@H](CC2CCCCC2)[C@H](O) [C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC (=O)N(C)Cc4ccccn4)C(C)C; CC(C)C(C(=O)NC( Cc1ccccc1)C(C(C(CC2CCCCC2)NC(=O)C(C(C)C) NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4ccc cn4; CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1) [C@@H]([C@H]([C@H](CC2CCCCC2)NC(=O)[C@H] (C(C)C)NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)N(C )Cc4ccccn4 |
(2S,2'S)-N,N'-[(2S,3S,4S,5S)-1-CYCLOHEXYL-3,4-DIHYDROXY-6-PHENYLHEXANE-2,5-DIYL]BIS[3-METHYL-2-({[METHYL(PYRIDIN-2-YLMETHYL)AMINO]CARBONYL}AMINO)BUTANAMIDE] |
| 18496 |  AI0 CHEMBL5591458 |
4 | C17 H14 N2 O2 | InChI=1S/C17H14N2O2/c20-1 6-8-4-7-14-9-10-15(18-17( 14)16)12-19(21)11-13-5-2- 1-3-6-13/h1-10,12,20H,11H 2/b19-12-; SHXQVJVENHOUOF-UNOMPAQXSA-N |
Oc1cccc2ccc(/C=[N+]([O-])/Cc3ccccc3)nc12 ; c1ccc(cc1)C[N+](=Cc2ccc3cccc(c3n2)O)[O -]; Oc1cccc2ccc(C=[N+]([O-])Cc3ccccc3)nc 12; c1ccc(cc1)C/[N+](=C/c2ccc3cccc(c3n2) O)/[O-] |
1-(8-oxidanylquinolin-2-yl)-N-(phenylmethyl)methanimine oxide; (Z)-N-benzyl-1-(8-hydroxyquinolin-2-yl)methanimine oxide |
| 18497 |  AI1 DB03446 ZINC000006580001 |
10 | C20 H23 N O7 | InChI=1S/C20H23NO7/c22-11 -15-16(23)17(24)18(25)20( 28-15)27-14-8-4-7-13(9-14 )19(26)21-10-12-5-2-1-3-6 -12/h1-9,15-18,20,22-25H, 10-11H2,(H,21,26)/t15-,16 +,17+,18-,20+/m1/s1; FSMWGHKWKYCPKE-QTVCLEQKSA-N |
c1ccc(cc1)CNC(=O)c2cccc(c2)OC3C(C(C(C(O3 )CO)O)O)O; c1ccc(cc1)CNC(=O)c2cccc(c2)O[ C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O )O; O=C(NCc1ccccc1)c3cc(OC2OC(C(O)C(O)C2 O)CO)ccc3; OC[C@H]1O[C@H](Oc2cccc(c2)C(= O)NCc3ccccc3)[C@H](O)[C@@H](O)[C@H]1O; O C[CH]1O[CH](Oc2cccc(c2)C(=O)NCc3ccccc3)[ CH](O)[CH](O)[CH]1O |
N-BENZYL-3-(ALPHA-D-GALACTOS-1-YL)-BENZAMIDE; N-BENZYL-3-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE; BMSC001; 3-BENZYLAMINOCARBONYLPHENYL-ALPHA-D-GALACTOSIDE; BAPG |
| 18498 |  AI2 CHEMBL1230903 ZINC000195359531 |
3 | C5 H10 B O7 | InChI=1S/C5H10BO7/c1-4-5( 8,3(7)2-11-4)13-6(9,10)12 -4/h3,7-10H,2H2,1H3/q-1/t 3-,4+,5+/m0/s1; ACKRRKSNOOISSG-VPENINKCSA-N |
C[C]12OC[CH](O)[C]1(O)O[B-](O)(O)O2; [B- ]1(O[C@@]2([C@](O1)([C@H](CO2)O)O)C)(O)O ; C[C@]12OC[C@H](O)[C@@]1(O)O[B-](O)(O)O 2; OC1C2(O[B-](OC2(OC1)C)(O)O)O; [B-]1(O C2(C(O1)(C(CO2)O)O)C)(O)O |
3A-METHYL-5,6-DIHYDRO-FURO[2,3-D][1,3,2]DIOXABOROLE-2,2,6,6A-TETRAOL; (2S,3R,4S)-2-METHYL-3,4-DIHYDROXY-OXOLAN-2,3-DIOXY-BORATE |
| 18499 |  AI3 DB07354 |
1 | C19 H16 N O4 | InChI=1S/C19H15NO4/c1-21- 15-5-11-8-20-19-13-7-18-1 7(23-9-24-18)4-10(13)3-14 (19)12(11)6-16(15)22-2/h4 -8H,3,9H2,1-2H3/p+1; LXDREMZQGAILJU-UHFFFAOYSA-O |
COc1cc2c[nH+]c3c(Cc4cc5OCOc5cc34)c2cc1OC ; O1c2c(OC1)cc5c(c2)c3c(c4c(c[nH+]3)cc(O C)c(OC)c4)C5; COc1cc2c[nH+]c-3c(c2cc1OC) Cc4c3cc5c(c4)OCO5 |
2,3-DIMETHOXY-12H-[1,3]DIOXOLO[5,6]INDENO[1,2-C]ISOQUINOLIN-6-IUM; AI-III-52 |
| 18500 |  AI4 CHEMBL5440886 |
28 | C33 H34 F N5 O4 | InChI=1S/C33H34FN5O4/c1-2 0-16-24-26(38-20)8-9-28(3 1(24)34)43-33-25-17-29(41 -2)30(18-27(25)36-19-37-3 3)42-15-3-12-39-13-10-22( 11-14-39)21-4-6-23(7-5-21 )32(35)40/h4-9,16-19,22,3 8H,3,10-15H2,1-2H3,(H2,35 ,40); ZUKPQXRSZJTISJ-UHFFFAOYSA-N |
COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1O CCCN5CCC(CC5)c6ccc(cc6)C(N)=O; Cc1cc2c([ nH]1)ccc(c2F)Oc3c4cc(c(cc4ncn3)OCCCN5CCC (CC5)c6ccc(cc6)C(=O)N)OC |
4-[1-[3-[4-[(4-fluoranyl-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-quinazolin-7-yl]oxypropyl]piperidin-4-yl]benzamide |
| 18501 |  AI5 |
0 | C26 H39 N10 O12 P | InChI=1S/C26H39N10O12P/c2 7-12(25(40)41)1-4-34(5-2- 13-17(37)19(39)23(47-13)3 6-11-32-16-21(29)30-10-31 -22(16)36)7-8-45-20-18(38 )14(9-46-49(43)44)48-24(2 0)35-6-3-15(28)33-26(35)4 2/h3,6,10-14,17-20,23-24, 37-39,43-44H,1-2,4-5,7-9, 27H2,(H,40,41)(H2,28,33,4 2)(H2,29,30,31)/t12-,13+, 14+,17+,18+,19+,20+,23+,2 4+/m0/s1; ULLGXHGXQOQQSZ-ZZLLETKTSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CCN(CCC(C(= O)O)N)CCOC4C(C(OC4N5C=CC(=NC5=O)N)COP(O) O)O)O)O)N; N[CH](CCN(CCO[CH]1[CH](O)[CH] (COP(O)O)O[CH]1N2C=CC(=NC2=O)N)CC[CH]3O[ CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(O)= O; N[C@@H](CCN(CCO[C@@H]1[C@H](O)[C@@H]( COP(O)O)O[C@H]1N2C=CC(=NC2=O)N)CC[C@H]3O [C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45) C(O)=O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([ C@@H]([C@H](O3)CCN(CC[C@@H](C(=O)O)N)CCO [C@@H]4[C@@H]([C@H](O[C@H]4N5C=CC(=NC5=O )N)COP(O)O)O)O)O)N |
(2~{S})-4-[2-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethyl-[2-[(2~{R},3~{R},4~{R},5~{R})-2-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-5-[bis(oxidanyl)phosphanyloxymethyl]-4-oxidanyl-oxolan-3-yl]oxyethyl]amino]-2-azanyl-butanoic acid |
| 18502 |  AI6 |
1 | C24 H32 N4 O2 | InChI=1S/C24H32N4O2/c1-5- 12-26-14-16-27(17-15-26)1 3-7-18-30-22-9-6-8-20-10- 11-21(25-23(20)22)19-28(2 9)24(2,3)4/h1,6,8-11,19H, 7,12-18H2,2-4H3/b28-19-; JEJKPOMBHZMGMS-USHMODERSA-N |
CC(C)(C)[N+]([O-])=Cc1ccc2cccc(OCCCN3CCN (CC3)CC#C)c2n1; CC(C)(C)\[N+]([O-])=C\c1 ccc2cccc(OCCCN3CCN(CC3)CC#C)c2n1; CC(C)( C)/[N+](=C/c1ccc2cccc(c2n1)OCCCN3CCN(CC3 )CC#C)/[O-]; CC(C)(C)[N+](=Cc1ccc2cccc(c 2n1)OCCCN3CCN(CC3)CC#C)[O-] |
N-tert-butyl-1-[8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanimine oxide; (Z)-N-tert-butyl-1-(8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinolin-2-yl)methanimine oxide |
| 18503 |  AI7 CHEMBL1161949 DB07355 ZINC000014980578 |
3 | C14 H20 O3 | InChI=1S/C14H20O3/c1-2-3- 4-5-6-10-17-13-9-7-8-12(1 1-13)14(15)16/h7-9,11H,2- 6,10H2,1H3,(H,15,16); FOFZVIUYGPBWLV-UHFFFAOYSA-N |
CCCCCCCOc1cccc(c1)C(=O)O; CCCCCCCOc1cccc (c1)C(O)=O; O=C(O)c1cc(OCCCCCCC)ccc1 |
3-(heptyloxy)benzoic acid; 3-heptyloxybenzoate |
| 18504 |  AI8 |
8 | C22 H23 N8 O5 S4 | InChI=1S/C22H22N8O5S4/c1- 3-35-28-16(17-27-21(23)39 -29-17)18(32)24-12(8-31)1 9-26-15(20(33)34)14(10-36 -19)38-22-25-13(9-37-22)1 1-4-6-30(2)7-5-11/h4-9,12 ,19,26H,3,10H2,1-2H3,(H3- ,23,24,27,29,32,33,34)/t1 2-,19-/m1/s1; QFDBBFVVRSTDES-CWTRNNRKSA-N |
CCON=C(c1nc(sn1)N)C(=O)N[C@H](C=O)[C@@H] 2NC(=C(CS2)Sc3nc(cs3)c4cc[n+](cc4)C)C(=O )O; CCON=C(C(=O)N[CH](C=O)[CH]1NC(=C(CS1 )Sc2scc(n2)c3cc[n+](C)cc3)C(O)=O)c4nsc(N )n4; [O-]C(=O)C=3NC(SCC=3Sc2nc(c1cc[n+]( cc1)C)cs2)C(C=O)NC(=O)C(=N\OCC)/c4nc(sn4 )N; CCO\N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(= C(CS1)Sc2scc(n2)c3cc[n+](C)cc3)C(O)=O)c4 nsc(N)n4; CCON=C(c1nc(sn1)N)C(=O)NC(C=O) C2NC(=C(CS2)Sc3nc(cs3)c4cc[n+](cc4)C)C(= O)O |
Ceftaroline, bound form |
| 18505 |  AI9 ZINC000098208940 |
4 | C9 H15 N4 O9 P | InChI=1S/C9H15N4O9P/c10-5 -7(12-9(18)13-8(5)17)11-1 -3(14)6(16)4(15)2-22-23(1 9,20)21/h1,3-4,6,14-16H,2 ,10H2,(H2,19,20,21)(H2,12 ,13,17,18)/b11-1+/t3-,4+, 6-/m0/s1; XKTZRTIKRCUGRX-ODDLNGBBSA-N |
NC1=C(NC(=O)NC1=O)N=C[CH](O)[CH](O)[CH]( O)CO[P](O)(O)=O; C([C@H]([C@H]([C@H](/C= N/C1=C(C(=O)NC(=O)N1)N)O)O)O)OP(=O)(O)O; C(C(C(C(C=NC1=C(C(=O)NC(=O)N1)N)O)O)O)O P(=O)(O)O; O=C1NC(/N=C/C(O)C(O)C(O)COP(= O)(O)O)=C(C(=O)N1)N; NC1=C(NC(=O)NC1=O)N =C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O |
[(2R,3S,4S,5E)-5-[[5-azanyl-2,4-bis(oxidanylidene)-1H-pyrimidin-6-yl]imino]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate |
| 18506 |  AIA DB07356 ZINC000036470911 |
1 | C14 H23 N3 O | InChI=1S/C14H23N3O/c1-2-1 1-7-8-12(9-15)17(11)14(18 )13(16)10-5-3-4-6-10/h1,1 0-13H,3-9,15-16H2/t11-,12 -,13-/m0/s1; XYVMJMYCUZCIPB-AVGNSLFASA-N |
C#CC1CCC(N1C(=O)C(C2CCCC2)N)CN; NC[C@@H] 1CC[C@H](C#C)N1C(=O)[C@@H](N)C2CCCC2; NC [CH]1CC[CH](C#C)N1C(=O)[CH](N)C2CCCC2; C #C[C@H]1CC[C@H](N1C(=O)[C@H](C2CCCC2)N)C N; O=C(N1C(C#C)CCC1CN)C(N)C2CCCC2 |
(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE |
| 18507 |  AIB CHEMBL1230906 DB02952 ZINC000000901801 |
2 | C4 H9 N O2 | InChI=1S/C4H9NO2/c1-4(2,5 )3(6)7/h5H2,1-2H3,(H,6,7); FUOOLUPWFVMBKG-UHFFFAOYSA-N |
O=C(O)C(N)(C)C; CC(C)(C(=O)O)N; CC(C)(N) C(O)=O |
ALPHA-AMINOISOBUTYRIC ACID |
| 18508 |  AIC CHEMBL174 DB00415 ZINC000003830218 |
17 | C16 H19 N3 O4 S | InChI=1S/C16H19N3O4S/c1-1 6(2)11(15(22)23)19-13(21) 10(14(19)24-16)18-12(20)9 (17)8-6-4-3-5-7-8/h3-7,9- 11,14H,17H2,1-2H3,(H,18,2 0)(H,22,23)/t9-,10-,11+,1 4-/m1/s1; AVKUERGKIZMTKX-NJBDSQKTSA-N |
O=C(O)C2N3C(=O)C(NC(=O)C(c1ccccc1)N)C3SC 2(C)C; CC1(C(N2C(S1)C(C2=O)NC(=O)C(c3ccc cc3)N)C(=O)O)C; CC1(C)S[C@@H]2[C@H](NC(= O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O; CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O) [C@@H](c3ccccc3)N)C(=O)O)C; CC1(C)S[CH]2 [CH](NC(=O)[CH](N)c3ccccc3)C(=O)N2[CH]1C (O)=O |
(2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID; AMPICILLIN; D(-)-ALPHA-AMINOBENZYLPENICILLIN; 6-[D(-)-ALPHA-AMINOPHENYLLACETAMIDO]PENICILLANIC ACID |
| 18509 |  AIE |
1 | C15 H13 N O2 | InChI=1S/C15H13NO2/c1-11( 17)12-6-5-7-13(10-12)15(1 8)16-14-8-3-2-4-9-14/h2-1 0H,1H3,(H,16,18); TUZSKGRYUUDVTC-UHFFFAOYSA-N |
CC(=O)c1cccc(c1)C(=O)Nc2ccccc2 | 3-ethanoyl-N-phenyl-benzamide; AKOS000277907 |
| 18510 |  AIF ZINC000058633075 |
1 | C9 H15 N4 O9 P | InChI=1S/C9H15N4O9P/c10-5 -7(12-9(18)13-8(5)17)11-1 -3(14)6(16)4(15)2-22-23(1 9,20)21/h1,3-4,6,14-16H,2 ,10H2,(H2,19,20,21)(H2,12 ,13,17,18)/b11-1+/t3-,4-, 6+/m1/s1; XKTZRTIKRCUGRX-QNGFKNCYSA-N |
NC1=C(NC(=O)NC1=O)N=C[CH](O)[CH](O)[CH]( O)CO[P](O)(O)=O; NC1=C(NC(=O)NC1=O)N=C[C @@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O; C( C(C(C(C=NC1=C(C(=O)NC(=O)N1)N)O)O)O)OP(= O)(O)O; C([C@H]([C@H]([C@@H](\C=N\C1=C(C (=O)NC(=O)N1)N)O)O)O)OP(=O)(O)O; O=C1NC( /N=C/C(O)C(O)C(O)COP(=O)(O)O)=C(C(=O)N1) N |
[(2R,3S,4R,5E)-5-[(5-amino-2,6-dioxo-3H-pyrimidin-4-yl)imino]-2,3,4-trihydroxy-pentyl] dihydrogen phosphate |
| 18511 |  AIG DB07357 ZINC000005973055 |
5 | C12 H25 N O5 | InChI=1S/C12H25NO5/c1-2-3 -4-5-6-17-12-11(16)9(13)1 0(15)8(7-14)18-12/h8-12,1 4-16H,2-7,13H2,1H3/t8-,9+ ,10+,11-,12-/m1/s1; MSXUDXAZMKOOST-YBXAARCKSA-N |
O(CCCCCC)C1OC(C(O)C(N)C1O)CO; CCCCCCO[C@ H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)N)O; CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](N )[C@H]1O; CCCCCCOC1C(C(C(C(O1)CO)O)N)O; CCCCCCO[CH]1O[CH](CO)[CH](O)[CH](N)[CH]1 O |
hexyl 3-amino-3-deoxy-beta-D-galactopyranoside; 4-AMINO-2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL; hexyl 3-amino-3-deoxy-beta-D-galactoside; hexyl 3-amino-3-deoxy-D-galactoside; hexyl 3-amino-3-deoxy-galactoside |
| 18512 |  AIH CHEMBL182980 ZINC000012501375 |
1 | C28 H31 N O4 S | InChI=1S/C28H31NO4S/c1-18 -16-29(17-19(18)2)13-14-3 2-24-10-5-20(6-11-24)27-2 8(21-3-7-22(30)8-4-21)34- 26-15-23(31)9-12-25(26)33 -27/h3-12,15,18-19,27-28, 30-31H,13-14,16-17H2,1-2H 3/t18-,19-,27-,28+/m0/s1; COJFASLRENZFLP-UXHLOXSISA-N |
C[C@H]1CN(C[C@@H]1C)CCOc2ccc(cc2)[C@H]3[ C@H](Sc4cc(ccc4O3)O)c5ccc(cc5)O; O2c5c(S C(c1ccc(O)cc1)C2c4ccc(OCCN3CC(C)C(C)C3)c c4)cc(O)cc5; CC1CN(CC1C)CCOc2ccc(cc2)C3C (Sc4cc(ccc4O3)O)c5ccc(cc5)O; C[CH]1CN(CC Oc2ccc(cc2)[CH]3Oc4ccc(O)cc4S[CH]3c5ccc( O)cc5)C[CH]1C; C[C@H]1CN(CCOc2ccc(cc2)[C @@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5)C[C @@H]1C |
(2S,3R)-2-(4-{2-[(3R,4R)-3,4-DIMETHYLPYRROLIDIN-1-YL]ETHOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6- OL; COMPOUND 15 |
| 18513 |  AII |
2 | C8 H10 N2 O4 | InChI=1S/C8H10N2O4/c1-2-3 -4-9-5(7(11)12)6(10-4)8(1 3)14/h2-3H2,1H3,(H,9,10)( H,11,12)(H,13,14); BGPZYJSOTDBJMV-UHFFFAOYSA-N |
CCCc1nc(C(=O)O)c([NH]1)C(=O)O; CCCc1[nH] c(C(O)=O)c(n1)C(O)=O; CCCc1[nH]c(c(n1)C( =O)O)C(=O)O |
2-propyl-1H-imidazole-4,5-dicarboxylic acid |
| 18514 |  AIJ CHEMBL180300 DB02715 ZINC000012502347 |
1 | C27 H29 N O4 S | InChI=1S/C27H29NO4S/c1-18 (28-14-2-3-15-28)17-31-23 -11-6-19(7-12-23)26-27(20 -4-8-21(29)9-5-20)33-25-1 6-22(30)10-13-24(25)32-26 /h4-13,16,18,26-27,29-30H ,2-3,14-15,17H2,1H3/t18-, 26-,27+/m0/s1; UZOOIPXOYYJULJ-RHLLTPQKSA-N |
C[C@@H](COc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3S [C@@H]2c4ccc(O)cc4)N5CCCC5; C[CH](COc1cc c(cc1)[CH]2Oc3ccc(O)cc3S[CH]2c4ccc(O)cc4 )N5CCCC5; CC(COc1ccc(cc1)C2C(Sc3cc(ccc3O 2)O)c4ccc(cc4)O)N5CCCC5; C[C@@H](COc1ccc (cc1)[C@H]2[C@H](Sc3cc(ccc3O2)O)c4ccc(cc 4)O)N5CCCC5; O2c5c(SC(c1ccc(O)cc1)C2c4cc c(OCC(N3CCCC3)C)cc4)cc(O)cc5 |
(2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2S)-2-PYRROLIDIN-1-YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL; COMPOUND 18 |
| 18515 |  AIK CHEMBL303041 DB02295 ZINC000014880289 |
0 | C25 H34 N8 O4 S | InChI=1S/C25H34N8O4S/c1-1 5(2)21-20(24(37)26-8-7-9- 31(3)4)29-25(38-21)30-23( 36)19-11-17(13-33(19)6)28 -22(35)18-10-16(27-14-34) 12-32(18)5/h10-15H,7-9H2, 1-6H3,(H,26,37)(H,27,34)( H,28,35)(H,29,30,36); VDYCDKRATGWFDA-UHFFFAOYSA-N |
CC(C)c1c(nc(s1)NC(=O)c2cc(cn2C)NC(=O)c3c c(cn3C)NC=O)C(=O)NCCCN(C)C; CC(C)c1sc(NC (=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)nc1C( =O)NCCCN(C)C; O=C(Nc1nc(C(=O)NCCCN(C)C)c (s1)C(C)C)c3cc(NC(=O)c2cc(NC=O)cn2C)cn3C |
N-[3-(DIMETHYLAMINO)PROPYL]-2-({[4-({[4-(FORMYLAMINO)-1-METHYL-1H-PYRROL-2-YL]CARBONYL}AMINO)-1-METHYL-1H-PYRROL-2-YL]CARBONYL}AMINO)-5-ISOPROPYL-1,3-THIAZOLE-4-CARBOXAMIDE |
| 18516 |  AIL CHEMBL1230909 ZINC000013982570 |
1 | C13 H18 N4 O2 S2 | InChI=1S/C13H18N4O2S2/c18 -12(11-6-21-7-16-11)15-5- 9-3-10(14-4-9)13(19)17-1- 2-20-8-17/h6-7,9-10,14H,1 -5,8H2,(H,15,18)/t9-,10-/ m0/s1; KFQMVMSMRNCTET-UWVGGRQHSA-N |
c1c(ncs1)C(=O)NCC2CC(NC2)C(=O)N3CCSC3; O =C(NC[C@@H]1CN[C@@H](C1)C(=O)N2CCSC2)c3c scn3; c1c(ncs1)C(=O)NC[C@H]2C[C@H](NC2)C (=O)N3CCSC3; O=C(N1CSCC1)C3NCC(CNC(=O)c2 ncsc2)C3; O=C(NC[CH]1CN[CH](C1)C(=O)N2CC SC2)c3cscn3 |
N-{[(3S,5S)-5-(1,3-THIAZOLIDIN-3-YLCARBONYL)PYRROLIDIN-3-YL]METHYL}-1,3-THIAZOLE-4-CARBOXAMIDE |
| 18517 |  AIM |
0 | C9 H14 N4 | InChI=1S/C9H14N4/c10-7-3- 1-6(2-4-7)8-5-12-9(11)13- 8/h5,7H,1-4,10H2,(H2,11,1 3)/b8-6-/t7-/m1/s1; IOFGATAJWGLVLA-QHRPWQPMSA-N |
N=2\C(=C1/CCC(N)CC1)C=NC=2N; C1CC(=C2C=N C(=N2)N)CCC1N; N[CH]1CC[C@@](CC1)=[C]2C= NC(=N2)N; N[CH]1CC[C](CC1)=[C]2C=NC(=N2) N |
4-(4-AMINO-CYCLOHEXYLIDENE)-4H-IMIDAZOL-2-YLAMINE |
| 18518 |  AIN CHEMBL25 DB00945 ZINC000000000053 |
9 | C9 H8 O4 | InChI=1S/C9H8O4/c1-6(10)1 3-8-5-3-2-4-7(8)9(11)12/h 2-5H,1H3,(H,11,12); BSYNRYMUTXBXSQ-UHFFFAOYSA-N |
CC(=O)Oc1ccccc1C(=O)O; O=C(Oc1ccccc1C(=O )O)C; CC(=O)Oc1ccccc1C(O)=O |
2-(ACETYLOXY)BENZOIC ACID; ACETYLSALICYLIC ACID; ASPIRIN |
| 18519 |  AIO ZINC000263621343 |
2 | C13 H26 B N3 O4 | InChI=1S/C13H26BN3O4/c1-4 -8(2)11(16-12(18)9(3)15)1 3(19)17-7-5-6-10(17)14(20 )21/h8-11,20-21H,4-7,15H2 ,1-3H3,(H,16,18)/t8-,9-,1 0-,11-/m0/s1; ZJPVCZLCDXPKCH-NAKRPEOUSA-N |
CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N1C CC[C@H]1B(O)O; O=C(N1CCCC1B(O)O)C(NC(=O) C(N)C)C(C)CC; B([C@@H]1CCCN1C(=O)[C@H]([ C@@H](C)CC)NC(=O)[C@H](C)N)(O)O; CC[CH]( C)[CH](NC(=O)[CH](C)N)C(=O)N1CCC[CH]1B(O )O; B(C1CCCN1C(=O)C(C(C)CC)NC(=O)C(C)N)( O)O |
[(2R)-1-(L-ALANYL-L-ISOLEUCYL)PYRROLIDIN-2-YL]BORONIC ACID |
| 18520 |  AIQ DB04543 ZINC000005940856 |
2 | C12 H12 N6 O S | InChI=1S/C12H12N6OS/c13-7 -3-6(5-20-12-15-1-2-16-12 )9-8(4-7)10(19)18-11(14)1 7-9/h1-4H,5,13H2,(H,15,16 )(H3,14,17,18,19); CEWKWXPCQGWWBM-UHFFFAOYSA-N |
O=C1c2c(N=C(N)N1)c(cc(N)c2)CSc3nccn3; NC 1=Nc2c(CSc3[nH]ccn3)cc(N)cc2C(=O)N1; c1c nc([nH]1)SCc2cc(cc3c2N=C(NC3=O)N)N |
2,6-DIAMINO-8-(1H-IMIDAZOL-2-YLSULFANYLMETHYL)-3H-QUINAZOLINE-4-ONE |
| 18521 |  AIR CHEMBL1230914 |
22 | C8 H14 N3 O7 P | InChI=1S/C8H14N3O7P/c9-5- 1-10-3-11(5)8-7(13)6(12)4 (18-8)2-17-19(14,15)16/h1 ,3-4,6-8,12-13H,2,9H2,(H2 ,14,15,16)/t4-,6-,7-,8-/m 1/s1; PDACUKOKVHBVHJ-XVFCMESISA-N |
Nc1cncn1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@ H](O)[C@H]2O; c1c(n(cn1)C2C(C(C(O2)COP(= O)(O)O)O)O)N; c1c(n(cn1)[C@H]2[C@@H]([C@ @H]([C@H](O2)COP(=O)(O)O)O)O)N; O=P(O)(O )OCC2OC(n1cncc1N)C(O)C2O; Nc1cncn1[CH]2O [CH](CO[P](O)(O)=O)[CH](O)[CH]2O |
5-AMINOIMIDAZOLE RIBONUCLEOTIDE |
| 18522 |  AIS DB04568 ZINC000005955037 |
2 | C8 H13 N3 O4 | InChI=1S/C8H13N3O4/c9-5-1 -10-3-11(5)8-7(14)6(13)4( 2-12)15-8/h1,3-4,6-8,12-1 4H,2,9H2/t4-,6-,7-,8-/m1/ s1; NKYAAYKKNSYIIW-XVFCMESISA-N |
n1cc(n(c1)C2OC(C(O)C2O)CO)N; Nc1cncn1[CH ]2O[CH](CO)[CH](O)[CH]2O; c1c(n(cn1)[C@H ]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N; Nc1cn cn1[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O; c1 c(n(cn1)C2C(C(C(O2)CO)O)O)N |
5-AMINOIMIDAZOLE RIBONUCLEOSIDE |
| 18523 |  AIT CHEMBL180792 DB02615 ZINC000012502349 |
1 | C27 H29 N O4 S | InChI=1S/C27H29NO4S/c1-18 (28-14-2-3-15-28)17-31-23 -11-6-19(7-12-23)26-27(20 -4-8-21(29)9-5-20)33-25-1 6-22(30)10-13-24(25)32-26 /h4-13,16,18,26-27,29-30H ,2-3,14-15,17H2,1H3/t18-, 26+,27-/m1/s1; UZOOIPXOYYJULJ-BLIZRMSTSA-N |
C[C@H](COc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3S[ C@@H]2c4ccc(O)cc4)N5CCCC5; C[CH](COc1ccc (cc1)[CH]2Oc3ccc(O)cc3S[CH]2c4ccc(O)cc4) N5CCCC5; CC(COc1ccc(cc1)C2C(Sc3cc(ccc3O2 )O)c4ccc(cc4)O)N5CCCC5; C[C@H](COc1ccc(c c1)[C@H]2[C@H](Sc3cc(ccc3O2)O)c4ccc(cc4) O)N5CCCC5; O2c5c(SC(c1ccc(O)cc1)C2c4ccc( OCC(N3CCCC3)C)cc4)cc(O)cc5 |
(2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2R)-2-PYRROLIDIN-1-YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL; COMPOUND 19 |
| 18524 |  AIU CHEMBL183467 ZINC000016051663 |
1 | C28 H31 N O4 S | InChI=1S/C28H31NO4S/c1-18 -16-29(17-19(18)2)13-14-3 2-24-10-5-20(6-11-24)27-2 8(21-3-7-22(30)8-4-21)34- 26-15-23(31)9-12-25(26)33 -27/h3-12,15,18-19,27-28, 30-31H,13-14,16-17H2,1-2H 3/t18-,19-,27+,28-/m1/s1; COJFASLRENZFLP-FNZLKOBSSA-N |
C[C@@H]1CN(CCOc2ccc(cc2)[C@@H]3Oc4ccc(O) cc4S[C@@H]3c5ccc(O)cc5)C[C@H]1C; O2c5c(S C(c1ccc(O)cc1)C2c4ccc(OCCN3CC(C)C(C)C3)c c4)cc(O)cc5; CC1CN(CC1C)CCOc2ccc(cc2)C3C (Sc4cc(ccc4O3)O)c5ccc(cc5)O; C[CH]1CN(CC Oc2ccc(cc2)[CH]3Oc4ccc(O)cc4S[CH]3c5ccc( O)cc5)C[CH]1C; C[C@@H]1CN(C[C@H]1C)CCOc2 ccc(cc2)[C@H]3[C@H](Sc4cc(ccc4O3)O)c5ccc (cc5)O |
(2S,3R)-2-(4-{2-[(3S,4S)-3,4-DIMETHYLPYRROLIDIN-1-YL]ETHOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL; COMPOUND 16 |
| 18525 |  AIV |
2 | C12 H9 N2 O6 V | InChI=1S/2C6H5NO2.H2O.O.V /c2*8-6(9)5-3-1-2-4-7-5;; ;/h2*1-4H,(H,8,9);1H2;;/q ;;;;+8/p-3; MPIJUROFANKBHX-UHFFFAOYSA-K |
O=C4O[V+3]2(=O)(O)(OC(=O)c1[n+]2cccc1)[n +]3ccccc34; O[V+3]12(=O)(OC(=O)c3cccc[n+ ]13)OC(=O)c4cccc[n+]24; c1cc[n+]2c(c1)C( =O)O[V+3]23(=O)([n+]4ccccc4C(=O)O3)O |
hydroxy(oxo)bis(pyridine-2-carboxylato-kappa~2~N,O)vanadium(3+) |
| 18526 |  AIW |
1 | C7 H8 Se | InChI=1S/C7H8Se/c8-6-7-4- 2-1-3-5-7/h1-5,8H,6H2; NSXOOKQXYVJEAP-UHFFFAOYSA-N |
c1ccc(cc1)C[SeH]; [SeH]Cc1ccccc1 | phenylmethaneselenol |
| 18527 |  AIX ZINC000016051985 |
20 | C16 H21 N3 O4 S | InChI=1S/C16H21N3O4S/c1-1 6(2)12(15(22)23)19-14(24- 16)10(8-20)18-13(21)11(17 )9-6-4-3-5-7-9/h3-8,10-12 ,14,19H,17H2,1-2H3,(H,18, 21)(H,22,23)/t10-,11-,12+ ,14-/m1/s1; WHAIWIUXAXKSOT-NRWUCQMLSA-N |
CC1(C(NC(S1)C(C=O)NC(=O)C(c2ccccc2)N)C(= O)O)C; O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C) C(c2ccccc2)N; CC1(C)S[CH](N[CH]1C(O)=O)[ CH](NC(=O)[CH](N)c2ccccc2)C=O; CC1([C@@H ](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2cc ccc2)N)C(=O)O)C; CC1(C)S[C@@H](N[C@H]1C( O)=O)[C@H](NC(=O)[C@H](N)c2ccccc2)C=O |
(2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid; AMPICILLIN (open form) |
| 18528 |  AIY CHEMBL367881 ZINC000053007738 |
2 | C18 H16 O7 | InChI=1S/C18H16O7/c1-6-14 (22)12(8(3)20)16-13(15(6) 23)18(4)10(25-16)5-9(21)1 1(7(2)19)17(18)24/h5,21-2 3H,1-4H3/t18-/m0/s1; WEYVVCKOOFYHRW-SFHVURJKSA-N |
Cc1c(c(c2c(c1O)C3(C(=CC(=C(C3=O)C(=O)C)O )O2)C)C(=O)C)O; Cc1c(c(c2c(c1O)[C@@]3(C( =CC(=C(C3=O)C(=O)C)O)O2)C)C(=O)C)O; CC(= O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[ C@@]2(C)C1=O; CC(=O)C1=C(O)C=C2Oc3c(C(C) =O)c(O)c(C)c(O)c3[C]2(C)C1=O |
(9bR)-2,6-diethanoyl-8,9b-dimethyl-3,7,9-tris(oxidanyl)dibenzofuran-1-one; (+)-Usnic acid; (+)-Usniacin |
| 18529 |  AIZ CHEMBL1092764 ZINC000016051799 |
1 | C26 H26 Cl N5 O3 | InChI=1S/C26H26ClN5O3/c1- 32(2)11-5-8-24(33)29-19-1 3-16(12-17(14-19)26(34)35 )25-20-10-9-18(15-23(20)3 0-31-25)28-22-7-4-3-6-21( 22)27/h3-4,6-7,9-10,12-15 ,28H,5,8,11H2,1-2H3,(H,29 ,33)(H,30,31)(H,34,35); QHYSKDAWIUFROA-UHFFFAOYSA-N |
CN(C)CCCC(=O)Nc1cc(cc(c1)C(=O)O)c2c3ccc( cc3[nH]n2)Nc4ccccc4Cl; Clc1ccccc1Nc2ccc3 c(c2)nnc3c4cc(C(=O)O)cc(NC(=O)CCCN(C)C)c 4; CN(C)CCCC(=O)Nc1cc(cc(c1)c2n[nH]c3cc( Nc4ccccc4Cl)ccc23)C(O)=O |
3-{6-[(2-CHLOROPHENYL)AMINO]-1H-INDAZOL-3-YL}-5-{[4-(DIMETHYLAMINO)BUTANOYL]AMINO}BENZOIC ACID |
| 18530 |  AJ1 CHEMBL2058997 ZINC000045238023 |
4 | C10 H11 N3 O S | InChI=1S/C10H11N3OS/c1-6( 14)12-7-3-4-8-9(5-7)15-10 (11-2)13-8/h3-5H,1-2H3,(H ,11,13)(H,12,14); YPYAGNMJHWIZMQ-UHFFFAOYSA-N |
CC(=O)Nc1ccc2c(c1)sc(n2)NC; CNc1sc2cc(NC (C)=O)ccc2n1; O=C(Nc1ccc2nc(sc2c1)NC)C |
N-(2-METHYLAMINO)-1,3-BENZOTHIAZOL-6-YL)ACETAMIDE |
| 18531 |  AJ2 CHEMBL424414 ZINC000008586366 |
3 | C10 H9 N O | InChI=1S/C10H9NO/c1-7-6-1 0(12)11-9-5-3-2-4-8(7)9/h 2-6H,1H3,(H,11,12); APLVPBUBDFWWAD-UHFFFAOYSA-N |
Cc1cc(O)nc2ccccc12; Oc1nc2ccccc2c(c1)C; Cc1cc(nc2c1cccc2)O |
4-methylquinolin-2-ol |
| 18532 |  AJ3 DB02895 ZINC000107542914 |
1 | C6 H10 O S2 | InChI=1S/C6H10OS2/c1-2-5- 9(7)6-3-4-8/h2-4,8H,1,5-6 H2/b4-3+/t9-/m1/s1; HSVQDVSVQIMRSS-CDAZIORVSA-N |
C=CC[S@@](=O)C/C=C/S; S\C=C\C[S@](=O)CC= C; O=S(C\C=C)C\C=C\S; C=CCS(=O)CC=CS; SC =CC[S](=O)CC=C |
3-(PROP-2-ENE-1-SULFINYL)-PROPENE-1-THIOL |
| 18533 |  AJ4 CHEMBL2381633 ZINC000095921062 |
1 | C16 H12 F N O | InChI=1S/C16H12FNO/c1-10- 8-16(19)18-15-9-11(6-7-12 (10)15)13-4-2-3-5-14(13)1 7/h2-9H,1H3,(H,18,19); PPOQMSJVMJCEAI-UHFFFAOYSA-N |
Fc3ccccc3c1ccc2c(c1)NC(=O)C=C2C; CC1=CC( =O)Nc2cc(ccc12)c3ccccc3F; CC1=CC(=O)Nc2c 1ccc(c2)c3ccccc3F |
7-(2-fluorophenyl)-4-methylquinolin-2(1H)-one |
| 18534 |  AJ5 CHEMBL2381639 ZINC000095921059 |
1 | C20 H19 Cl N2 O3 | InChI=1S/C20H19ClN2O3/c1- 12-9-19(24)23-18-11-13(3- 5-15(12)18)16-6-4-14(10-1 7(16)21)20(25)22-7-8-26-2 /h3-6,9-11H,7-8H2,1-2H3,( H,22,25)(H,23,24); BENWFAKBOBCZKA-UHFFFAOYSA-N |
CC1=CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)C(=O)N CCOC; COCCNC(=O)c1ccc(c(Cl)c1)c2ccc3C(=C C(=O)Nc3c2)C; O=C(NCCOC)c3ccc(c1ccc2c(c1 )NC(=O)C=C2C)c(Cl)c3 |
3-chloro-N-(2-methoxyethyl)-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)benzamide |
| 18535 |  AJ6 CHEMBL2381636 ZINC000095921061 |
1 | C16 H13 Cl N2 O | InChI=1S/C16H13ClN2O/c1-9 -6-16(20)19-15-7-10(2-4-1 2(9)15)13-5-3-11(18)8-14( 13)17/h2-8H,18H2,1H3,(H,1 9,20); IQDLYUBWYUECEE-UHFFFAOYSA-N |
CC1=CC(=O)Nc2cc(ccc12)c3ccc(N)cc3Cl; CC1 =CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)N; Clc3cc (N)ccc3c1ccc2c(c1)NC(=O)C=C2C |
7-(4-amino-2-chlorophenyl)-4-methylquinolin-2(1H)-one |
| 18536 |  AJ7 CHEMBL2381638 ZINC000095921058 |
2 | C23 H24 Cl N3 O3 | InChI=1S/C23H24ClN3O3/c1- 15-12-22(28)26-21-14-16(2 -4-18(15)21)19-5-3-17(13- 20(19)24)23(29)25-6-7-27- 8-10-30-11-9-27/h2-5,12-1 4H,6-11H2,1H3,(H,25,29)(H ,26,28); QJNFNCVAIRRBKM-UHFFFAOYSA-N |
CC1=CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)C(=O)N CCN4CCOCC4; O=C2C=C(c1ccc(cc1N2)c3ccc(cc 3Cl)C(=O)NCCN4CCOCC4)C; CC1=CC(=O)Nc2cc( ccc12)c3ccc(cc3Cl)C(=O)NCCN4CCOCC4 |
3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide |
| 18537 |  AJ8 CHEMBL2381637 ZINC000095921060 |
2 | C17 H12 Cl N O3 | InChI=1S/C17H12ClNO3/c1-9 -6-16(20)19-15-8-10(2-4-1 2(9)15)13-5-3-11(17(21)22 )7-14(13)18/h2-8H,1H3,(H, 19,20)(H,21,22); PGFIIDLKOWRJOX-UHFFFAOYSA-N |
O=C(O)c3ccc(c1ccc2c(c1)NC(=O)C=C2C)c(Cl) c3; CC1=CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)C( =O)O; CC1=CC(=O)Nc2cc(ccc12)c3ccc(cc3Cl) C(O)=O |
3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)benzoic acid |
| 18538 |  AJ9 CHEMBL4598256 |
2 | C24 H27 N O3 | InChI=1S/C24H27NO3/c1-17- 18(2)24(26)28-23-14-21(8- 9-22(17)23)27-16-20-10-12 -25(13-11-20)15-19-6-4-3- 5-7-19/h3-9,14,20H,10-13, 15-16H2,1-2H3; MWFBGTXYOJLQIW-UHFFFAOYSA-N |
CC1=C(C)c2ccc(OCC3CCN(CC3)Cc4ccccc4)cc2O C1=O; CC1=C(C(=O)Oc2c1ccc(c2)OCC3CCN(CC3 )Cc4ccccc4)C |
3,4-dimethyl-7-[[1-(phenylmethyl)piperidin-4-yl]methoxy]chromen-2-one; 7-[(1-benzylpiperidin-3-yl)methoxy]-3,4-dimethyl-2H-chromen-2-one |
| 18539 |  AJA CHEMBL456341 DB12193 ZINC000001905712 |
9 | C25 H36 O4 | InChI=1S/C25H36O4/c1-6-7- 8-9-12-24(2,3)17-14-20(26 )22-18-13-16(23(27)28)10- 11-19(18)25(4,5)29-21(22) 15-17/h10,14-15,18-19,26H ,6-9,11-13H2,1-5H3,(H,27, 28)/t18-,19-/m1/s1; YCHYFHOSGQABSW-RTBURBONSA-N |
CCCCCCC(C)(C)c1cc(c2c(c1)OC([C@H]3[C@H]2 CC(=CC3)C(=O)O)(C)C)O; O=C(O)C3=CCC1C(c2 c(OC1(C)C)cc(cc2O)C(C)(C)CCCCCC)C3; CCCC CCC(C)(C)c1cc(c2c(c1)OC(C3C2CC(=CC3)C(=O )O)(C)C)O; CCCCCCC(C)(C)c1cc(O)c2[CH]3CC (=CC[CH]3C(C)(C)Oc2c1)C(O)=O; CCCCCCC(C) (C)c1cc(O)c2[C@@H]3CC(=CC[C@H]3C(C)(C)Oc 2c1)C(O)=O |
(6AR,10AR)-3-(1,1-DIMETHYLHEPTYL)-1-HYDROXY-6,6-DIMETHYL-6A,7,10,10A-TETRAHYDRO-6H-BENZO[C]CHROMENE-9-CARBOXYLIC ACID; AJULEMIC ACID; CT-3; IP-751; 1',1'-DIMETHYLHEPTYL-DELTA8-TETRAHYDROCANNABINOL-11-OIC ACID |
| 18540 |  AJB CHEMBL489514 DB07358 ZINC000003818195 |
1 | C14 H14 N6 O S2 | InChI=1S/C14H14N6OS2/c1-8 -6-22-13(17-8)18-12(21)10 -5-9(3-4-11(10)15)23-14-1 9-16-7-20(14)2/h3-7H,15H2 ,1-2H3,(H,17,18,21); JEBOJMQHVUEKBE-UHFFFAOYSA-N |
Cn1cnnc1Sc2ccc(N)c(c2)C(=O)Nc3scc(C)n3; Cc1csc(n1)NC(=O)c2cc(ccc2N)Sc3nncn3C; O= C(Nc1nc(cs1)C)c3cc(Sc2nncn2C)ccc3N |
2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide; 2-amino-5-(4-methyl-4H-[1,2,4]triazole-3-yl-sulfanyl)-N-(4-methyl-thiazole-2-yl)benzamide |
| 18541 |  AJD ZINC000058632126 |
6 | C12 H15 Br N2 O2 | InChI=1S/C12H15BrN2O2/c13 -8-3-4-11(10(6-8)12(16)17 )15-9-2-1-5-14-7-9/h3-4,6 ,9,14-15H,1-2,5,7H2,(H,16 ,17)/t9-/m1/s1; DFYNENBDVWMLFE-SECBINFHSA-N |
c1cc(c(cc1Br)C(=O)O)NC2CCCNC2; O=C(O)c2c (NC1CCCNC1)ccc(Br)c2; OC(=O)c1cc(Br)ccc1 N[CH]2CCCNC2; c1cc(c(cc1Br)C(=O)O)N[C@@H ]2CCCNC2; OC(=O)c1cc(Br)ccc1N[C@@H]2CCCN C2 |
5-bromo-2-[(3R)-piperidin-3-ylamino]benzoic acid |
| 18542 |  AJE ZINC000263620925 |
0 | C9 H14 N2 O5 | InChI=1S/C9H14N2O5/c10-6- 4-11(3-5(6)9(15)16)7(12)1 -2-8(13)14/h5-6H,1-4,10H2 ,(H,13,14)(H,15,16)/t5-,6 -/m0/s1; QDGOKWHAZOUJTP-WDSKDSINSA-N |
C1C(C(CN1C(=O)CCC(=O)O)N)C(=O)O; N[CH]1C N(C[CH]1C(O)=O)C(=O)CCC(O)=O; C1[C@@H]([ C@H](CN1C(=O)CCC(=O)O)N)C(=O)O; O=C(N1CC (C(=O)O)C(N)C1)CCC(=O)O; N[C@H]1CN(C[C@@ H]1C(O)=O)C(=O)CCC(O)=O |
(3S,4R)-4-amino-1-(3-carboxypropanoyl)pyrrolidine-3-carboxylic acid |
| 18543 |  AJF |
1 | C19 H19 N O4 | InChI=1S/C19H19NO4/c1-13( 21)15-9-6-10-16(12-15)18( 22)20-17(19(23)24-2)11-14 -7-4-3-5-8-14/h3-10,12,17 H,11H2,1-2H3,(H,20,22)/t1 7-/m0/s1; KLOCVZYWJLNHFL-KRWDZBQOSA-N |
COC(=O)[CH](Cc1ccccc1)NC(=O)c2cccc(c2)C( C)=O; CC(=O)c1cccc(c1)C(=O)NC(Cc2ccccc2) C(=O)OC; CC(=O)c1cccc(c1)C(=O)N[C@@H](Cc 2ccccc2)C(=O)OC; COC(=O)[C@H](Cc1ccccc1) NC(=O)c2cccc(c2)C(C)=O |
methyl (2S)-2-[(3-ethanoylphenyl)carbonylamino]-3-phenyl-propanoate |
| 18544 |  AJG CHEMBL4759909 ZINC000584905485 |
4 | C10 H7 N3 O S | InChI=1S/C10H7N3OS/c1-6(1 4)12-10-13-8-3-2-7(5-11)4 -9(8)15-10/h2-4H,1H3,(H,1 2,13,14); JGSLDMQYARUFDJ-UHFFFAOYSA-N |
CC(=O)N=C1Nc2ccc(cc2S1)C#N | N-(6-CYANO-3H-1,3-BENZOTHIAZOL-2-YLIDENE)ETHANAMIDE |
| 18545 |  AJH CHEMBL1186902 ZINC000039188546 |
2 | C23 H24 F3 N3 O4 | InChI=1S/C23H24F3N3O4/c24 -18-13-20(26)19(25)11-16( 18)10-17(27)12-21(30)28-6 -1-7-29(9-8-28)22(31)14-2 -4-15(5-3-14)23(32)33/h2- 5,11,13,17H,1,6-10,12,27H 2,(H,32,33)/t17-/m1/s1; NXUBRAZWHJADLI-QGZVFWFLSA-N |
c1cc(ccc1C(=O)N2CCCN(CC2)C(=O)CC(Cc3cc(c (cc3F)F)F)N)C(=O)O; N[C@@H](CC(=O)N1CCCN (CC1)C(=O)c2ccc(cc2)C(O)=O)Cc3cc(F)c(F)c c3F; O=C(N2CCCN(C(=O)c1ccc(C(=O)O)cc1)CC 2)CC(N)Cc3cc(F)c(F)cc3F; N[CH](CC(=O)N1C CCN(CC1)C(=O)c2ccc(cc2)C(O)=O)Cc3cc(F)c( F)cc3F; c1cc(ccc1C(=O)N2CCCN(CC2)C(=O)C[ C@@H](Cc3cc(c(cc3F)F)F)N)C(=O)O |
4-({4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepan-1-yl}carbonyl)benzoic acid |
| 18546 |  AJI CHEMBL551043 DB07359 ZINC000038801660 |
1 | C19 H15 F N6 O S3 | InChI=1S/C19H15FN6OS3/c1- 11-9-28-18(22-11)24-17(27 )16-14(29-13-5-3-12(20)4- 6-13)7-8-15(23-16)30-19-2 5-21-10-26(19)2/h3-10H,1- 2H3,(H,22,24,27); SJTQKYKXCYVFHX-UHFFFAOYSA-N |
Cn1cnnc1Sc2ccc(Sc3ccc(F)cc3)c(n2)C(=O)Nc 4scc(C)n4; Cc1csc(n1)NC(=O)c2c(ccc(n2)Sc 3nncn3C)Sc4ccc(cc4)F; O=C(Nc1nc(cs1)C)c4 nc(Sc2nncn2C)ccc4Sc3ccc(F)cc3 |
3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide; 3-[(4-fluorophenyl)thio]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]pyridine-2-carboxamide |
| 18547 |  AJJ CHEMBL4069137 |
2 | C14 H17 N3 O2 | InChI=1S/C14H17N3O2/c1-17 -8-6-10(7-9-17)13-15-14(1 9-16-13)11-2-4-12(18)5-3- 11/h2-5,10,18H,6-9H2,1H3; BGJREFNVLIBEOU-UHFFFAOYSA-N |
CN1CCC(CC1)c2nc(on2)c3ccc(cc3)O; C1CN(C) CCC1c2noc(n2)c3ccc(cc3)O; CN1CCC(CC1)c2n oc(n2)c3ccc(O)cc3 |
4-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol |
| 18548 |  AJK |
1 | C19 H20 Cl N2 | InChI=1S/C19H19ClN2/c20-1 9-13-15(14-21-12-10-17-7- 4-11-22-17)8-9-18(19)16-5 -2-1-3-6-16/h1-9,11,13,21 -22H,10,12,14H2/p+1; FMSBSBFLDMDDLK-UHFFFAOYSA-O |
c1ccc(cc1)c2ccc(cc2Cl)C[NH2+]CCc3ccc[nH] 3; Clc1cc(C[NH2+]CCc2[nH]ccc2)ccc1c3cccc c3 |
(3-chloranyl-4-phenyl-phenyl)methyl-[2-(1~{H}-pyrrol-2-yl)ethyl]azanium |
| 18549 |  AJL CHEMBL4466435 |
2 | C21 H22 N2 O3 | InChI=1S/C21H22N2O3/c1-25 -20-10-14-7-8-23(13-24)19 (17(14)11-21(20)26-2)9-15 -12-22-18-6-4-3-5-16(15)1 8/h3-6,10-13,19,22H,7-9H2 ,1-2H3/t19-/m0/s1; KJLYODHJNMBXRK-IBGZPJMESA-N |
COc1cc2c(cc1OC)C(N(CC2)C=O)Cc3c[nH]c4c3c ccc4; COc1cc2c(cc1OC)[C@@H](N(CC2)C=O)Cc 3c[nH]c4c3cccc4; COc1cc2CCN(C=O)[C@@H](C c3c[nH]c4ccccc34)c2cc1OC; c2c1C(N(CCc1cc (c2OC)OC)C=O)Cc3cnc4ccccc34; COc1cc2CCN( C=O)[CH](Cc3c[nH]c4ccccc34)c2cc1OC |
(1S)-1-[(1H-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde |
| 18550 |  AJM ZINC000033821197 |
7 | C18 H22 N2 O2 | InChI=1S/C18H22N2O2/c1-19 -11-5-3-2-4-10(11)18-8-13 -15(17(18)22)9-6-12(16(18 )19)20(13)14(21)7-9/h2-5, 9,12-17,21-22H,6-8H2,1H3/ t9-,12-,13-,14-,15-,16-,1 7+,18+/m0/s1; CFEPCEVMXPTZPJ-OGDRVKPDSA-N |
CN1[C@H]2[C@@H]3C[C@H]4C[C@H](O)N3[C@H]5 C[C@@]2([C@H](O)[C@@H]45)c6ccccc16; CN1[ CH]2[CH]3C[CH]4C[CH](O)N3[CH]5C[C]2([CH] (O)[CH]45)c6ccccc16; C[N@]1c2ccccc2[C@@] 34[C@@H]1[C@@H]5C[C@H]6C[C@@H]([N@@]5[C@ @H](C3)[C@H]6[C@H]4O)O; OC2C14c6ccccc6N( C1C5N3C(O)CC(C2C3C4)C5)C; CN1c2ccccc2C34 C1C5CC6CC(N5C(C3)C6C4O)O |
AJMALINE |
| 18551 |  AJN CHEMBL123325 DB15949 ZINC000053147422 |
2 | C21 H24 N2 O3 | InChI=1S/C21H24N2O3/c1-12 -16-10-23-8-7-14-13-5-3-4 -6-18(13)22-20(14)19(23)9 -15(16)17(11-26-12)21(24) 25-2/h3-6,11-12,15-16,19, 22H,7-10H2,1-2H3/t12-,15- ,16+,19-/m0/s1; GRTOGORTSDXSFK-XJTZBENFSA-N |
O=C(OC)C4=COC(C5CN3CCc1c(nc2ccccc12)C3CC 45)C; COC(=O)C1=CO[CH](C)[CH]2CN3CCc4c([ nH]c5ccccc45)[CH]3C[CH]12; CC1C2CN3CCc4c 5ccccc5[nH]c4C3CC2C(=CO1)C(=O)OC; C[C@H] 1[C@H]2CN3CCc4c5ccccc5[nH]c4[C@@H]3C[C@@ H]2C(=CO1)C(=O)OC; COC(=O)C1=CO[C@@H](C) [C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@ H]12 |
Ajmalicine; methyl (19alpha)-19-methyl-16,17-didehydro-18-oxayohimban-16-carboxylate |
| 18552 |  AJO ZINC000069416098 |
4 | C11 H14 N4 O | InChI=1S/C11H14N4O/c1-9-4 -3-5-10(13-9)14-11(16)8-1 5(2)7-6-12/h3-5H,7-8H2,1- 2H3,(H,13,14,16); HQGFIXPFALUWCM-UHFFFAOYSA-N |
Cc1cccc(n1)NC(=O)CN(C)CC#N; CN(CC#N)CC(= O)Nc1cccc(C)n1 |
2-[cyanomethyl(methyl)amino]-N-(6-methylpyridin-2-yl)ethanamide |
| 18553 |  AJP |
295 | C56 H92 O29 | InChI=1S/C56H92O29/c1-19- 7-10-56(75-17-19)20(2)31- 45(85-56)37(67)32-22-6-5- 21-11-26(24(61)12-55(21,4 )23(22)8-9-54(31,32)3)76- 50-42(72)39(69)44(30(16-6 0)80-50)81-53-48(47(36(66 )29(15-59)79-53)83-49-40( 70)33(63)25(62)18-74-49)8 4-52-43(73)46(35(65)28(14 -58)78-52)82-51-41(71)38( 68)34(64)27(13-57)77-51/h 19-53,57-73H,5-18H2,1-4H3 /t19-,20+,21+,22-,23+,24- ,25-,26-,27-,28-,29-,30-, 31+,32-,33+,34-,35+,36-,3 7+,38+,39-,40-,41-,42-,43 -,44+,45-,46+,47+,48-,49+ ,50-,51+,52+,53+,54-,55+, 56-/m1/s1; UVYVLBIGDKGWPX-KUAJCENISA-N |
CC1C2C(OC31CCC(C)CO3)C(O)C1C3CCC4CC(OC5O C(CO)C(OC6OC(CO)C(O)C(OC7OCC(O)C(O)C7O)C 6OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O )C(O)C5O)C(O)CC4(C)C3CCC21C; C[CH]1CC[C] 2(OC1)O[CH]3[CH](O)[CH]4[CH]5CC[CH]6C[CH ](O[CH]7O[CH](CO)[CH](O[CH]8O[CH](CO)[CH ](O)[CH](O[CH]9OC[CH](O)[CH](O)[CH]9O)[C H]8O[CH]%10O[CH](CO)[CH](O)[CH](O[CH]%11 O[CH](CO)[CH](O)[CH](O)[CH]%11O)[CH]%10O )[CH](O)[CH]7O)[CH](O)C[C]6(C)[CH]5CC[C] 4(C)[CH]3[CH]2C; C[C@@H]1CC[C@@]2(OC1)O[ C@H]3[C@@H](O)[C@H]4[C@@H]5CC[C@H]6C[C@@ H](O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H ](CO)[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[ C@H](O)[C@H]9O)[C@H]8O[C@@H]%10O[C@H](CO )[C@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H ](O)[C@H](O)[C@H]%11O)[C@H]%10O)[C@H](O) [C@H]7O)[C@H](O)C[C@]6(C)[C@H]5CC[C@]4(C )[C@H]3[C@@H]2C; CC1CCC2(C(C3C(O2)C(C4C3 (CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)O C8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2 C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O )O)O)O)C)C)O)C)OC1; C[C@@H]1CC[C@@]2([C@ H]([C@H]3[C@@H](O2)[C@H]([C@@H]4[C@@]3(C C[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@ H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7 )CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8) CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O) O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO) O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO )O)O)O)O)O)O)O)C)C)O)C)OC1 |
Digitonin |
| 18554 |  AJQ |
2 | C21 H30 N10 O15 P3 S3 | InChI=1S/C21H29N10O15P3S3 /c1-29-5-31(15-9(29)17(37 )28-21(23)26-15)19-13(35) 11(33)7(44-19)3-52-48(40, 41)46-49(42,50)45-47(38,3 9)51-2-6-10(32)12(34)18(4 3-6)30-4-24-8-14(30)25-20 (22)27-16(8)36/h4-7,10-13 ,18-19,32-35H,2-3H2,1H3,( H8-,22,23,25,26,27,28,36, 37,38,39,40,41,42,50)/p+1 /t6-,7-,10-,11-,12-,13-,1 8-,19-,49-/m1/s1; UOUACWJATBZTPY-ACTLBPNMSA-O |
C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)CS P(=O)(O)OP(=O)(OP(=O)(O)SCC4C(C(C(O4)n5c nc6c5NC(=NC6=O)N)O)O)S)O)O; C[n+]1cn(c2c 1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H] (O3)CSP(=O)(O)O[P@@](=O)(OP(=O)(O)SC[C@@ H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5NC(=NC6 =O)N)O)O)S)O)O; C[n+]1cn([C@@H]2O[C@H](C S[P](O)(=O)O[P@@](S)(=O)O[P](O)(=O)SC[C@ H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=O)N= C(N)Nc45)[C@@H](O)[C@H]2O)c6N=C(N)NC(=O) c16; C[n+]1cn([CH]2O[CH](CS[P](O)(=O)O[P ](S)(=O)O[P](O)(=O)SC[CH]3O[CH]([CH](O)[ CH]3O)n4cnc5C(=O)N=C(N)Nc45)[CH](O)[CH]2 O)c6N=C(N)NC(=O)c16 |
[(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-[[[(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl]oxy-phosphinic acid |
| 18555 |  AJR CHEMBL80713 ZINC000001487345 |
4 | C20 H28 N6 O3 | InChI=1S/C20H28N6O3/c1-14 (2)26-13-22-17-18(21-12-1 5-4-6-16(29-3)7-5-15)23-2 0(24-19(17)26)25(8-10-27) 9-11-28/h4-7,13-14,27-28H ,8-12H2,1-3H3,(H,21,23,24 ); NQVIIUBWMBHLOZ-UHFFFAOYSA-N |
COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N(CCO)CC O)cc1; CC(C)n1cnc2c1nc(nc2NCc3ccc(cc3)OC )N(CCO)CCO; n2c(N(CCO)CCO)nc1c(ncn1C(C)C )c2NCc3ccc(cc3)OC |
2,2'-{[6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]azanediyl}di(ethan-1-ol) |
| 18556 |  AJT |
1 | C25 H31 N7 O3 | InChI=1S/C25H31N7O3/c33-2 3(20-6-3-9-26-20)29-18-7- 12-32(13-8-18)25(35)31-22 -21(27-10-11-28-22)24(34) 30-19-14-16-4-1-2-5-17(16 )15-19/h1-2,4-5,10-11,18- 20,26H,3,6-9,12-15H2,(H,2 9,33)(H,30,34)(H,28,31,35 )/t20-/m0/s1; ZDFMGZGZVIOGCH-FQEVSTJZSA-N |
c1ccc2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)N 4CCC(CC4)NC(=O)C5CCCN5; O=C(NC1CCN(CC1)C (=O)Nc2nccnc2C(=O)NC3Cc4ccccc4C3)[CH]5CC CN5; O=C(NC1CCN(CC1)C(=O)Nc2nccnc2C(=O)N C3Cc4ccccc4C3)[C@@H]5CCCN5; c1ccc2c(c1)C C(C2)NC(=O)c3c(nccn3)NC(=O)N4CCC(CC4)NC( =O)[C@@H]5CCCN5 |
~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-3-[[4-[[(2~{S})-pyrrolidin-2-yl]carbonylamino]piperidin-1-yl]carbonylamino]pyrazine-2-carboxamide |
| 18557 |  AJU CHEMBL1354221 ZINC000003896121 |
2 | C17 H24 O8 | InChI=1S/C17H24O8/c18-17( 19)14-1-2-15-16(13-14)25- 12-10-23-8-6-21-4-3-20-5- 7-22-9-11-24-15/h1-2,13H, 3-12H2,(H,18,19); GFQYJVLOPVAPGJ-UHFFFAOYSA-N |
OC(=O)c1ccc2OCCOCCOCCOCCOCCOc2c1; O=C(O) c1ccc2c(c1)OCCOCCOCCOCCOCCO2; c1cc2c(cc1 C(=O)O)OCCOCCOCCOCCOCCO2 |
2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine-18-carboxylic acid; 4'-Carboxybenzo-18-crown 6-Ether |
| 18558 |  AJV ZINC000018084642 |
2 | C8 H5 F N2 O2 | InChI=1S/C8H5FN2O2/c9-5-3 -1-2-4-6(5)10-8(12)7(4)11 -13/h1-3,13H,(H,10,11,12); NTVMSTRPGVBVRX-UHFFFAOYSA-N |
C=21C=CC=C(C1=NC(C=2NO)=O)F; C1=CC2=C(C( =O)N=C2C(=C1)F)NO; ONC1=C2C=CC=C(F)C2=NC 1=O |
7-fluoro-3-(hydroxyamino)-2H-indol-2-one |
| 18559 |  AJW CHEMBL160357 ZINC000027722725 |
2 | C23 H29 N3 O2 | InChI=1S/C23H29N3O2/c27-2 3-11-9-19-8-10-21(18-22(1 9)24-23)28-17-5-4-12-25-1 3-15-26(16-14-25)20-6-2-1 -3-7-20/h1-3,6-8,10,18H,4 -5,9,11-17H2,(H,24,27); USIMZAIRLDAIQJ-UHFFFAOYSA-N |
c1ccc(cc1)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(= O)CC4; O=C1CCc2ccc(OCCCCN3CCN(CC3)c4cccc c4)cc2N1 |
7-[4-(4-phenylpiperazin-1-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one |
| 18560 |  AJX CHEMBL4572934 |
2 | C23 H26 N2 O3 | InChI=1S/C23H26N2O3/c1-27 -22-12-16-10-11-25(15-26) 21(19(16)13-23(22)28-2)9- 5-6-17-14-24-20-8-4-3-7-1 8(17)20/h3-4,7-8,12-15,21 ,24H,5-6,9-11H2,1-2H3/t21 -/m0/s1; HGZABGWOLKSXPI-NRFANRHFSA-N |
COc1cc2CCN(C=O)[C@@H](CCCc3c[nH]c4ccccc3 4)c2cc1OC; c4c3C(CCCc1cnc2ccccc12)N(CCc3 cc(c4OC)OC)C=O; COc1cc2CCN(C=O)[CH](CCCc 3c[nH]c4ccccc34)c2cc1OC; COc1cc2c(cc1OC) C(N(CC2)C=O)CCCc3c[nH]c4c3cccc4; COc1cc2 c(cc1OC)[C@@H](N(CC2)C=O)CCCc3c[nH]c4c3c ccc4 |
(1S)-1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde |
| 18561 |  AJY ZINC000012446974 |
2 | C9 H7 Br N2 O2 | InChI=1S/C9H7BrN2O2/c1-4- 2-5-7(3-6(4)10)11-9(13)8( 5)12-14/h2-3,14H,1H3,(H,1 1,12,13); AGNBDYDENXJXFC-UHFFFAOYSA-N |
Cc1cc2c(cc1Br)NC(=O)C2=NO; Cc1cc2c(NC(=O )C2=NO)cc1Br; Cc1cc\2c(NC(=O)C\2=N\O)cc1 Br; Cc1cc\2c(cc1Br)NC(=O)/C2=N\O; c/12c( NC(=O)C\1=N\O)cc(c(c2)C)Br |
(3Z)-6-bromo-3-(hydroxyimino)-5-methyl-1,3-dihydro-2H-indol-2-one |
| 18562 |  AJZ CHEMBL510164 ZINC000027646798 |
2 | C16 H15 N3 O2 S | InChI=1S/C16H15N3O2S/c20- 12-3-1-2-11(10-12)15-17-1 3-4-9-22-14(13)16(18-15)1 9-5-7-21-8-6-19/h1-4,9-10 ,20H,5-8H2; XXLAEKOWCYJOKK-UHFFFAOYSA-N |
c1cc(cc(c1)O)c2nc3ccsc3c(n2)N4CCOCC4; Oc 1cccc(c1)c2nc3ccsc3c(n2)N4CCOCC4 |
3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol |
| 18563 |  AK0 CHEMBL4592339 |
2 | C22 H23 F N2 O3 | InChI=1S/C22H23FN2O3/c1-2 7-21-9-14-7-8-25(13-26)20 (18(14)11-22(21)28-2)6-3- 15-12-24-19-10-16(23)4-5- 17(15)19/h4-5,9-13,20,24H ,3,6-8H2,1-2H3/t20-/m0/s1; RBONXQJLLSKVHK-FQEVSTJZSA-N |
COc1cc2c(cc1OC)C(N(CC2)C=O)CCc3c[nH]c4c3 ccc(c4)F; COc1cc2CCN(C=O)[CH](CCc3c[nH]c 4cc(F)ccc34)c2cc1OC; c2c1C(N(CCc1cc(c2OC )OC)C=O)CCc3cnc4c3ccc(c4)F; COc1cc2CCN(C =O)[C@@H](CCc3c[nH]c4cc(F)ccc34)c2cc1OC; COc1cc2c(cc1OC)[C@@H](N(CC2)C=O)CCc3c[n H]c4c3ccc(c4)F |
(1S)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde |
| 18564 |  AK1 CHEMBL472193 DB07360 ZINC000020149037 |
1 | C19 H15 F3 N6 O S2 | InChI=1S/C19H15F3N6OS2/c2 0-19(21,22)11-2-1-3-12(8- 11)27-17(29)28-18-24-9-13 (31-18)4-6-23-16-15-14(5- 7-30-15)25-10-26-16/h1-3, 5,7-10H,4,6H2,(H,23,25,26 )(H2,24,27,28,29); JJHXPDTVQKWKHA-UHFFFAOYSA-N |
FC(F)(F)c1cc(ccc1)NC(=O)Nc2ncc(s2)CCNc4n cnc3c4scc3; FC(F)(F)c1cccc(NC(=O)Nc2sc(C CNc3ncnc4ccsc34)cn2)c1; c1cc(cc(c1)NC(=O )Nc2ncc(s2)CCNc3c4c(ccs4)ncn3)C(F)(F)F |
1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea |
| 18565 |  AK2 CHEMBL482767 DB06134 ZINC000040393428 |
1 | C18 H15 Cl N6 O S2 | InChI=1S/C18H15ClN6OS2/c1 9-11-2-1-3-12(8-11)24-17( 26)25-18-21-9-13(28-18)4- 6-20-16-15-14(5-7-27-15)2 2-10-23-16/h1-3,5,7-10H,4 ,6H2,(H,20,22,23)(H2,21,2 4,25,26); FAYAUAZLLLJJGH-UHFFFAOYSA-N |
Clc1cccc(NC(=O)Nc2sc(CCNc3ncnc4ccsc34)cn 2)c1; c1cc(cc(c1)Cl)NC(=O)Nc2ncc(s2)CCNc 3c4c(ccs4)ncn3; Clc1cccc(c1)NC(=O)Nc2ncc (s2)CCNc4ncnc3c4scc3 |
1-(3-chlorophenyl)-3-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}urea |
| 18566 |  AK3 DB07362 ZINC000034602280 |
1 | C19 H17 F3 N8 O S | InChI=1S/C19H17F3N8OS/c1- 30-15-14(9-27-30)25-10-26 -16(15)23-6-5-13-8-24-18( 32-13)29-17(31)28-12-4-2- 3-11(7-12)19(20,21)22/h2- 4,7-10H,5-6H2,1H3,(H,23,2 5,26)(H2,24,28,29,31); UOLCZAFAGDOUFX-UHFFFAOYSA-N |
Cn1ncc2ncnc(NCCc3sc(NC(=O)Nc4cccc(c4)C(F )(F)F)nc3)c12; Cn1c2c(cn1)ncnc2NCCc3cnc( s3)NC(=O)Nc4cccc(c4)C(F)(F)F; O=C(Nc1ncc (s1)CCNc3ncnc2c3n(nc2)C)Nc4cc(ccc4)C(F)( F)F |
1-(5-{2-[(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea |
| 18567 |  AK4 ZINC000058650139 |
1 | C19 H17 Cl N8 O3 S | InChI=1S/C19H17ClN8O3S/c2 0-11-2-1-3-12(6-11)26-18( 31)27-19-22-7-13(32-19)4- 5-21-17-16-14(23-10-24-17 )8-25-28(16)9-15(29)30/h1 -3,6-8,10H,4-5,9H2,(H,29, 30)(H,21,23,24)(H2,22,26, 27,31); WRGKHKVUWQKICT-UHFFFAOYSA-N |
O=C(Nc1ncc(s1)CCNc3ncnc2c3n(nc2)CC(=O)O) Nc4cccc(Cl)c4; OC(=O)Cn1ncc2ncnc(NCCc3sc (NC(=O)Nc4cccc(Cl)c4)nc3)c12; c1cc(cc(c1 )Cl)NC(=O)Nc2ncc(s2)CCNc3c4c(cnn4CC(=O)O )ncn3 |
(7-{[2-(2-{[(3-chlorophenyl)carbamoyl]amino}-1,3-thiazol-5-yl)ethyl]amino}-1H-pyrazolo[4,3-d]pyrimidin-1-yl)acetic acid |
| 18568 |  AK5 ZINC000058660465 |
1 | C21 H20 Br N5 O3 S | InChI=1S/C21H20BrN5O3S/c1 -30-16-8-7-13(20(29)26-14 -5-3-2-4-6-14)11-15(16)27 -17(28)9-10-31-21-18(22)1 9(23)24-12-25-21/h2-8,11- 12H,9-10H2,1H3,(H,26,29)( H,27,28)(H2,23,24,25); SSEJHILVXYLIBN-UHFFFAOYSA-N |
COc1ccc(cc1NC(=O)CCSc2ncnc(N)c2Br)C(=O)N c3ccccc3; COc1ccc(cc1NC(=O)CCSc2c(c(ncn2 )N)Br)C(=O)Nc3ccccc3; Brc3c(SCCC(=O)Nc2c c(C(=O)Nc1ccccc1)ccc2OC)ncnc3N |
3-({3-[(6-amino-5-bromopyrimidin-4-yl)sulfanyl]propanoyl}amino)-4-methoxy-N-phenylbenzamide |
| 18569 |  AK6 ZINC000058632130 |
1 | C25 H24 N4 O3 S | InChI=1S/C25H24N4O3S/c1-3 2-22-8-7-19(25(31)28-20-5 -3-2-4-6-20)14-21(22)29-2 3(30)10-12-33-16-17-13-18 -9-11-26-24(18)27-15-17/h 2-9,11,13-15H,10,12,16H2, 1H3,(H,26,27)(H,28,31)(H, 29,30); NNMDRKWRQGOYCR-UHFFFAOYSA-N |
COc1ccc(cc1NC(=O)CCSCc2cc3cc[nH]c3nc2)C( =O)Nc4ccccc4; COc1ccc(cc1NC(=O)CCSCc2cnc 3[nH]ccc3c2)C(=O)Nc4ccccc4; O=C(Nc1ccccc 1)c2cc(c(OC)cc2)NC(=O)CCSCc3cc4c(nc3)ncc 4 |
4-methoxy-N-phenyl-3-({3-[(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)sulfanyl]propanoyl}amino)benzamide |
| 18570 |  AK7 ZINC000058650141 |
1 | C17 H15 Br F3 N7 O S | InChI=1S/C17H15BrF3N7OS/c 18-12-13(22)25-8-26-14(12 )23-5-4-11-7-24-16(30-11) 28-15(29)27-10-3-1-2-9(6- 10)17(19,20)21/h1-3,6-8H, 4-5H2,(H3,22,23,25,26)(H2 ,24,27,28,29); RLZZNXXMMUZRIT-UHFFFAOYSA-N |
Nc1ncnc(NCCc2sc(NC(=O)Nc3cccc(c3)C(F)(F) F)nc2)c1Br; c1cc(cc(c1)NC(=O)Nc2ncc(s2)C CNc3c(c(ncn3)N)Br)C(F)(F)F; O=C(Nc1ncc(s 1)CCNc2ncnc(N)c2Br)Nc3cccc(c3)C(F)(F)F |
1-(5-{2-[(6-amino-5-bromopyrimidin-4-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea |
| 18571 |  AK8 CHEMBL468612 ZINC000039187994 |
2 | C25 H21 F3 N6 O2 | InChI=1S/C25H21F3N6O2/c1- 15-13-18(33-24(35)32-17-6 -3-5-16(14-17)25(26,27)28 )8-9-21(15)36-22-19(7-4-1 1-30-22)20-10-12-31-23(29 -2)34-20/h3-14H,1-2H3,(H, 29,31,34)(H2,32,33,35); INFGJUQNPPGDNS-UHFFFAOYSA-N |
FC(F)(F)c1cc(ccc1)NC(=O)Nc4ccc(Oc3ncccc3 c2nc(ncc2)NC)c(c4)C; Cc1cc(ccc1Oc2c(cccn 2)c3ccnc(n3)NC)NC(=O)Nc4cccc(c4)C(F)(F)F ; CNc1nccc(n1)c2cccnc2Oc3ccc(NC(=O)Nc4cc cc(c4)C(F)(F)F)cc3C |
1-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea |
| 18572 |  AKA DB01806 ZINC000098208657 |
1 | C40 H51 N O13 | InChI=1S/C40H51NO13/c1-7- 40(48)16-21-13-23-34(37(4 7)33-22(35(23)45)9-8-10-2 6(33)43)36(46)32(21)28(17 -40)52-30-14-24(41(5)6)38 (19(3)50-30)54-31-15-27(4 4)39(20(4)51-31)53-29-12- 11-25(42)18(2)49-29/h8-10 ,13,18-20,24,27-31,38-39, 43-44,46,48H,7,11-12,14-1 7H2,1-6H3/t18-,19+,20+,24 +,27+,28+,29+,30+,31-,38- ,39+,40+/m1/s1; OXPCRXLITLBLEY-ZVNFQBCFSA-N |
CC[C]1(O)C[CH](O[CH]2C[CH]([CH](O[CH]3C[ CH](O)[CH](O[CH]4CCC(=O)[CH](C)O4)[CH](C )O3)[CH](C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)c ccc7C(=O)c6cc5C1; CC[C@@]1(O)C[C@H](O[C@ H]2C[C@@H]([C@H](O[C@@H]3C[C@H](O)[C@@H] (O[C@H]4CCC(=O)[C@@H](C)O4)[C@H](C)O3)[C @H](C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)cccc7C (=O)c6cc5C1; O=C2c1cc7c(c(O)c1C(=O)c3c2c ccc3O)C(OC6OC(C(OC5OC(C(OC4OC(C(=O)CC4)C )C(O)C5)C)C(N(C)C)C6)C)CC(O)(CC)C7; CC[C @@]1(Cc2cc3c(c(c2[C@H](C1)O[C@H]4C[C@@H] ([C@@H]([C@@H](O4)C)OC5C[C@@H]([C@H]([C@ @H](O5)C)O[C@H]6CCC(=O)[C@H](O6)C)O)N(C) C)O)C(=O)c7c(cccc7O)C3=O)O; CCC1(Cc2cc3c (c(c2C(C1)OC4CC(C(C(O4)C)OC5CC(C(C(O5)C) OC6CCC(=O)C(O6)C)O)N(C)C)O)C(=O)c7c(cccc 7O)C3=O)O |
10-DECARBOXYMETHYLACLACINOMYCIN A (DCMAA); 10-{4-DIMETHYLAMINO-5-[4-HYDROXY-6-METHYL-5-(6-METHYL-5-OXO-TETRAHYDRO-PYRAN-2-YLOXY)-TETRAHYDRO-PYRANE-2-YLOXY]-6-METH YL-TETRAHYDRO-PYRAN-2-YLOXY}-8-ETHYL-1,8,11-TRIHYDROXY-7,8,9,10-TETRAHYDRO-NAPHTHACENE-5,12-DIONE |
| 18573 |  AKB DB03915 ZINC000000901672 |
3 | C4 H7 N O3 | InChI=1S/C4H7NO3/c1-2(6)3 (5)4(7)8/h3H,5H2,1H3,(H,7 ,8)/t3-/m0/s1; SAUCHDKDCUROAO-VKHMYHEASA-N |
CC(=O)[C@@H](C(=O)O)N; CC(=O)C(C(=O)O)N; CC(=O)[C@H](N)C(O)=O; CC(=O)[CH](N)C(O) =O; O=C(C)C(N)C(=O)O |
2-AMINO-3-KETOBUTYRIC ACID |
| 18574 |  AKC DB04623 ZINC000150339742 |
2 | C36 H39 N3 O7 | InChI=1S/C36H39N3O7/c1-2- 44-17-18-45-34(42)38-28(1 9-23-11-5-3-6-12-23)29(40 )21-36(20-24-13-7-4-8-14- 24)33(41)27(22-37-36)30-2 5-15-9-10-16-26(25)31-32( 30)46-35(43)39-31/h3-16,2 2,28-32,37,40H,2,17-21H2, 1H3,(H,38,42)(H,39,43)/t2 8-,29-,30+,31+,32-,36-/m0 /s1; CGBRFCVAMLJVEA-ZGURCIGKSA-N |
CCOCCOC(=O)N[CH](Cc1ccccc1)[CH](O)C[C]2( Cc3ccccc3)NC=C([CH]4[CH]5OC(=O)N[CH]5c6c cccc46)C2=O; CCOCCOC(=O)N[C@@H](Cc1ccccc 1)[C@H](C[C@]2(C(=O)C(=CN2)[C@H]3c4ccccc 4[C@@H]5[C@H]3OC(=O)N5)Cc6ccccc6)O; O=C( OCCOCC)NC(Cc1ccccc1)C(O)CC2(NC=C(C2=O)C4 c3c(cccc3)C5NC(=O)OC45)Cc6ccccc6; CCOCCO C(=O)NC(Cc1ccccc1)C(CC2(C(=O)C(=CN2)C3c4 ccccc4C5C3OC(=O)N5)Cc6ccccc6)O; CCOCCOC( =O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]2(Cc3 ccccc3)NC=C([C@@H]4[C@@H]5OC(=O)N[C@@H]5 c6ccccc46)C2=O |
2-ETHOXYETHYL (1S,2S)-3-{(2S)-4-[(3AS,8S,8AR)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D][1,3]OXAZOL-8-YL]-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-HYDROXYPROPYLCARBAMATE; 2-ETHOXYETHYL (2S,3S)-4-((S)-2-BENZYL-3-OXO-4-((3AR,8R,8AS)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D]OXAZOL-8-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE |
| 18575 |  AKD |
6 | C12 H14 Br N2 O2 | InChI=1S/C12H15BrN2O2/c13 -8-3-4-11(10(6-8)12(16)17 )15-9-2-1-5-14-7-9/h3-4,6 ,9,14-15H,1-2,5,7H2,(H,16 ,17)/p-1/t9-/m0/s1; DFYNENBDVWMLFE-VIFPVBQESA-M |
[O-]C(=O)c1cc(Br)ccc1N[CH]2CCCNC2; [O-]C (=O)c2c(NC1CCCNC1)ccc(Br)c2; c1cc(c(cc1B r)C(=O)[O-])N[C@H]2CCCNC2; c1cc(c(cc1Br) C(=O)[O-])NC2CCCNC2; [O-]C(=O)c1cc(Br)cc c1N[C@H]2CCCNC2 |
5-bromo-2-[(3S)-piperidin-3-ylamino]benzoate |
| 18576 |  AKE CHEMBL49442 DB21078 ZINC000003871513 |
2 | C22 H28 N4 O4 | InChI=1S/C22H28N4O4/c27-1 3-11-23-7-9-25-17-5-6-18( 26-10-8-24-12-14-28)20-19 (17)21(29)15-3-1-2-4-16(1 5)22(20)30/h1-6,23-28H,7- 14H2; FFGSXKJJVBXWCY-UHFFFAOYSA-N |
c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)NCCNCCO)N CCNCCO; OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3cc ccc3C(=O)c12; O=C2c1ccccc1C(=O)c3c2c(ccc 3NCCNCCO)NCCNCCO |
1,4-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione; ametantrone |
| 18577 |  AKF CHEMBL5403284 |
2 | C20 H24 F N3 O3 S | InChI=1S/C20H24FN3O3S/c1- 20(2,23-19(26)27-16-10-24 -7-5-12(16)6-8-24)17-11-2 8-18(22-17)13-3-4-14(21)1 5(25)9-13/h3-4,9,11-12,16 ,25H,5-8,10H2,1-2H3,(H,23 ,26)/t16-/m1/s1; LRJXHGILPIXDQG-MRXNPFEDSA-N |
CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c3csc(n3) c4ccc(F)c(O)c4; O=C(OC1CN2CCC1CC2)NC(C)( C)c1csc(n1)c1cc(O)c(F)cc1; CC(C)(NC(=O)O [CH]1CN2CCC1CC2)c3csc(n3)c4ccc(F)c(O)c4; CC(C)(c1csc(n1)c2ccc(c(c2)O)F)NC(=O)OC3 CN4CCC3CC4; CC(C)(c1csc(n1)c2ccc(c(c2)O) F)NC(=O)O[C@@H]3CN4CCC3CC4 |
(1R,3S,4R)-1-azabicyclo[2.2.2]octan-3-yl {2-[2-(4-fluoro-3-hydroxyphenyl)-1,3-thiazol-4-yl]propan-2-yl}carbamate |
| 18578 |  AKG CHEMBL1686 DB08845 ZINC000001532519 |
982 | C5 H6 O5 | InChI=1S/C5H6O5/c6-3(5(9) 10)1-2-4(7)8/h1-2H2,(H,7, 8)(H,9,10); KPGXRSRHYNQIFN-UHFFFAOYSA-N |
O=C(O)C(=O)CCC(=O)O; C(CC(=O)O)C(=O)C(=O )O; OC(=O)CCC(=O)C(O)=O |
2-OXOGLUTARIC ACID |
| 18579 |  AKH ZINC000039593455 |
4 | C9 H6 O3 | InChI=1S/C9H6O3/c10-9(11) 7-3-1-2-6-4-5-12-8(6)7/h1 -5H,(H,10,11); QMHILIQFOBNARN-UHFFFAOYSA-N |
O=C(O)c2cccc1c2occ1; c1cc2ccoc2c(c1)C(=O )O; OC(=O)c1cccc2ccoc12 |
1-BENZOFURAN-7-CARBOXYLIC ACID |
| 18580 |  AKI CHEMBL1173731 ZINC000053314688 |
1 | C33 H27 N5 O2 | InChI=1S/C33H27N5O2/c39-3 3(37-26-14-8-3-9-15-26)38 -27-18-16-23(17-19-27)20- 21-34-31-29-28(24-10-4-1- 5-11-24)30(25-12-6-2-7-13 -25)40-32(29)36-22-35-31/ h1-19,22H,20-21H2,(H,34,3 5,36)(H2,37,38,39); SPKHBKVYERIGTO-UHFFFAOYSA-N |
c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCCc5cc c(cc5)NC(=O)Nc6ccccc6; O=C(Nc1ccccc1)Nc2 ccc(cc2)CCNc3ncnc4oc(c(c34)c5ccccc5)c6cc ccc6; O=C(Nc1ccccc1)Nc2ccc(CCNc3ncnc4oc( c5ccccc5)c(c6ccccc6)c34)cc2 |
1-(4-{2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea |
| 18581 |  AKJ ZINC000040864223 |
2 | C16 H20 F2 O4 | InChI=1S/C16H20F2O4/c1-10 (2)7-13(19)11-3-4-14(22-1 6(17)18)15(8-11)21-12-5-6 -20-9-12/h3-4,8,10,12,16H ,5-7,9H2,1-2H3/t12-/m0/s1; IXURVUHDDXFYDR-LBPRGKRZSA-N |
CC(C)CC(=O)c1ccc(c(c1)OC2CCOC2)OC(F)F; C (F)(F)Oc2c(OC1COCC1)cc(cc2)C(=O)CC(C)C; CC(C)CC(=O)c1ccc(OC(F)F)c(O[C@H]2CCOC2)c 1; CC(C)CC(=O)c1ccc(OC(F)F)c(O[CH]2CCOC2 )c1; CC(C)CC(=O)c1ccc(c(c1)O[C@H]2CCOC2) OC(F)F |
1-[4-(difluoromethoxy)-3-{[(3S)-oxolan-3-yl]oxy}phenyl]-3-methylbutan-1-one |
| 18582 |  AKK |
0 | C3 H7 N | InChI=1S/C3H7N/c1-2-3-4/h 2-3H,4H2,1H3/b3-2-; AMLFJZRZIOZGPW-IHWYPQMZSA-N |
CC=CN; C\C=C/N; C/C=C\N; C(=C\N)\C | (1Z)-prop-1-en-1-amine |
| 18583 |  AKL |
0 | C5 H8 Cl N O3 | InChI=1S/C5H8ClNO3/c6-2-4 (8)3(7)1-5(9)10/h3H,1-2,7 H2,(H,9,10)/t3-/m0/s1; TWRMILSMIZUGQO-VKHMYHEASA-N |
C(C(C(=O)CCl)N)C(=O)O; N[CH](CC(O)=O)C(= O)CCl; N[C@@H](CC(O)=O)C(=O)CCl; O=C(CCl )C(N)CC(=O)O; C([C@@H](C(=O)CCl)N)C(=O)O |
3-AMINO-5-CHLORO-4-OXOPENTANOIC ACID; ASPARTIC ACID CHLOROMETHYL KETONE |
| 18584 |  AKM ZINC000098208659 |
1 | C17 H29 N3 O14 P2 | InChI=1S/C17H29N3O14P2/c1 -8-6-20(15(23)19-14(8)22) 12-4-10(21)11(32-12)7-30- 35(26,27)34-36(28,29)33-1 3-5-16(3,18)17(24,25)9(2) 31-13/h6,9-13,21,24-25H,4 -5,7,18H2,1-3H3,(H,26,27) (H,28,29)(H,19,22,23)/t9- ,10+,11-,12-,13-,16+/m1/s 1; GACNZVKWDHTCBB-HHMBNNFFSA-N |
C[CH]1O[CH](C[C](C)(N)C1(O)O)O[P](O)(=O) O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C) C(=O)NC3=O; CC1C(C(CC(O1)OP(=O)(O)OP(=O) (O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)(C)N )(O)O; C[C@@H]1C([C@@](C[C@H](O1)OP(=O)( O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C =C(C(=O)NC3=O)C)O)(C)N)(O)O; O=C1C(=CN(C (=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC( C(O)(O)C(N)(C3)C)C)O)O)C; C[C@H]1O[C@@H] (C[C@](C)(N)C1(O)O)O[P](O)(=O)O[P](O)(=O )OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)N C3=O |
[(2R,4S,6R)-4-azanyl-4,6-dimethyl-5,5-bis(oxidanyl)oxan-2-yl] [[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate; dTDP-3-amino-2,3,6-trideoxy-4-keto-3-methyl-D-glucose (hydrated at C4) |
| 18585 |  AKN CHEMBL177 DB00479 ZINC000008214483 |
6 | C22 H43 N5 O13 | InChI=1S/C22H43N5O13/c23- 2-1-8(29)20(36)27-7-3-6(2 5)18(39-22-16(34)15(33)13 (31)9(4-24)37-22)17(35)19 (7)40-21-14(32)11(26)12(3 0)10(5-28)38-21/h6-19,21- 22,28-35H,1-5,23-26H2,(H, 27,36)/t6-,7+,8-,9+,10+,1 1-,12+,13+,14+,15-,16+,17 -,18+,19-,21+,22+/m0/s1; LKCWBDHBTVXHDL-RMDFUYIESA-N |
NCC[CH](O)C(=O)N[CH]1C[CH](N)[CH](O[CH]2 O[CH](CN)[CH](O)[CH](O)[CH]2O)[CH](O)[CH ]1O[CH]3O[CH](CO)[CH](O)[CH](N)[CH]3O; C 1C(C(C(C(C1NC(=O)C(CCN)O)OC2C(C(C(C(O2)C O)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N; O=C( NC3C(OC1OC(C(O)C(N)C1O)CO)C(O)C(OC2OC(CN )C(O)C(O)C2O)C(N)C3)C(O)CCN; C1[C@@H]([C @H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN) O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C O)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C @H](O3)CN)O)O)O)N; NCC[C@H](O)C(=O)N[C@@ H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@ H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H ]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O |
(2S)-N-[(1R,2S,3S,4R,5S)-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-azanyl-2-[(2S,3R,4S,5S ,6R)-4-azanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]-4-azanyl-2-oxidanyl-butanamide; AMIKACIN |
| 18586 |  AKO CHEMBL4527894 |
2 | C23 H26 N2 O3 | InChI=1S/C23H26N2O3/c1-15 -4-6-18-17(13-24-20(18)10 -15)5-7-21-19-12-23(28-3) 22(27-2)11-16(19)8-9-25(2 1)14-26/h4,6,10-14,21,24H ,5,7-9H2,1-3H3/t21-/m0/s1; OIDQRHGTWLIKKZ-NRFANRHFSA-N |
Cc1ccc2c(c1)[nH]cc2CC[C@H]3c4cc(c(cc4CCN 3C=O)OC)OC; c2c1C(N(CCc1cc(c2OC)OC)C=O)C Cc3cnc4c3ccc(c4)C; COc1cc2CCN(C=O)[CH](C Cc3c[nH]c4cc(C)ccc34)c2cc1OC; COc1cc2CCN (C=O)[C@@H](CCc3c[nH]c4cc(C)ccc34)c2cc1O C; Cc1ccc2c(c1)[nH]cc2CCC3c4cc(c(cc4CCN3 C=O)OC)OC |
(1S)-6,7-dimethoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydroisoquinoline-2(1H)-carbaldehyde |
| 18587 |  AKP ZINC000150342050 |
1 | C41 H60 N7 O13 P | InChI=1S/C41H60N7O13P/c1- 6-11-33(41(56,57)40(55)46 -31(39(53)54)22-27-14-16- 28(17-15-27)61-62(58,59)6 0)47-35(49)30(21-26-12-9- 8-10-13-26)45-38(52)34(25 (5)7-2)48-36(50)29(20-24( 3)4)44-37(51)32-23-42-18- 19-43-32/h6,14-19,23-26,2 9-31,33-34,56-57H,1,7-13, 20-22H2,2-5H3,(H,44,51)(H ,45,52)(H,46,55)(H,47,49) (H,48,50)(H,53,54)(H2,58, 59,60)/t25-,29-,30-,31-,3 3-,34-/m0/s1; NANINTGNSYDVAR-PBWGIQFFSA-N |
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1) C(=O)N[C@@H](CC=C)C(C(=O)N[C@@H](Cc2ccc( cc2)OP(=O)(O)O)C(=O)O)(O)O)NC(=O)[C@H](C C(C)C)NC(=O)c3cnccn3; CCC(C)C(C(=O)NC(CC 1CCCCC1)C(=O)NC(CC=C)C(C(=O)NC(Cc2ccc(cc 2)OP(=O)(O)O)C(=O)O)(O)O)NC(=O)C(CC(C)C) NC(=O)c3cnccn3; CC[CH](C)[CH](NC(=O)[CH] (CC(C)C)NC(=O)c1cnccn1)C(=O)N[CH](CC2CCC CC2)C(=O)N[CH](CC=C)C(O)(O)C(=O)N[CH](Cc 3ccc(O[P](O)(O)=O)cc3)C(O)=O; O=C(NC(C(= O)NC(C(=O)NC(C(=O)NC(C(O)(O)C(=O)NC(C(=O )O)Cc1ccc(OP(=O)(O)O)cc1)C\C=C)CC2CCCCC2 )C(C)CC)CC(C)C)c3nccnc3; CC[C@H](C)[C@H] (NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O) N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC=C)C(O) (O)C(=O)N[C@@H](Cc3ccc(O[P](O)(O)=O)cc3) C(O)=O |
N-(PYRAZIN-2-YLCARBONYL)LEUCYLISOLEUCYL-N~1~-{1-[2-({1-CARBOXY-2-[4-(PHOSPHONOOXY)PHENYL]ETHYL}AMINO)-1,1-DIHYDROXY-2-OXOETHYL]BUT-3-ENYL}-3-CYCLOHEXYLALANINAMIDE |
| 18588 |  AKQ CHEMBL5195288 |
1 | C17 H18 Cl N5 O2 | InChI=1S/C17H18ClN5O2/c1- 9-5-14(22-17-20-7-12(18)8 -21-17)13-6-11(16(19)25)3 -4-15(13)23(9)10(2)24/h3- 4,6-9,14H,5H2,1-2H3,(H2,1 9,25)(H,20,21,22)/t9-,14+ /m0/s1; KNBYFXZNSOENGW-LKFCYVNXSA-N |
C[C@H]1C[C@@H](Nc2ncc(Cl)cn2)c3cc(ccc3N1 C(C)=O)C(N)=O; C[C@H]1C[C@H](c2cc(ccc2N1 C(=O)C)C(=O)N)Nc3ncc(cn3)Cl; CC1CC(c2cc( ccc2N1C(=O)C)C(=O)N)Nc3ncc(cn3)Cl; C[CH] 1C[CH](Nc2ncc(Cl)cn2)c3cc(ccc3N1C(C)=O)C (N)=O |
(2S,4R)-1-acetyl-4-((5-chloropyrimidin-2-yl)amino)-2-methyl-1,2,3,4-tetrahydroquinoline-6-carboxamide; (2S,4R)-4-[(5-chloranylpyrimidin-2-yl)amino]-1-ethanoyl-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide |
| 18589 |  AKR CHEMBL1213529 DB02579 ZINC000000895281 |
2 | C3 H4 O2 | InChI=1S/C3H4O2/c1-2-3(4) 5/h2H,1H2,(H,4,5); NIXOWILDQLNWCW-UHFFFAOYSA-N |
C=CC(=O)O; OC(=O)C=C; O=C(O)\C=C | ACRYLIC ACID |
| 18590 |  AKS |
1 | C12 H21 N O | InChI=1S/C12H21NO/c1-3-5- 7-9-11-13-12(14)10-8-6-4- 2/h1H,4-11H2,2H3,(H,13,14 ); CJZDJNGNVAVPMZ-UHFFFAOYSA-N |
CCCCCC(=O)NCCCCC#C; C(CCCC(=O)NCCCCC#C)C | N-(hex-5-yn-1-yl)hexanamide |
| 18591 |  AKT DB04131 ZINC000058661310 |
1 | C28 H33 N O8 | InChI=1S/C28H33NO8/c1-5-2 8(35)11-14-9-16-23(27(34) 22-15(25(16)32)7-6-8-18(2 2)30)26(33)21(14)19(12-28 )37-20-10-17(29(3)4)24(31 )13(2)36-20/h6-9,13,17,19 -20,24,30-31,33,35H,5,10- 12H2,1-4H3/t13-,17-,19-,2 0-,24+,28-/m0/s1; BLGDWFJQIHBUJY-NWJGULHDSA-N |
CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O )[C@H](C)O2)N(C)C)c3c(O)c4C(=O)c5c(O)ccc c5C(=O)c4cc3C1; CC[C@@]1(Cc2cc3c(c(c2[C@ H](C1)O[C@H]4C[C@@H]([C@@H]([C@@H](O4)C) O)N(C)C)O)C(=O)c5c(cccc5O)C3=O)O; O=C2c1 cc5c(c(O)c1C(=O)c3c2cccc3O)C(OC4OC(C(O)C (N(C)C)C4)C)CC(O)(CC)C5; CC[C]1(O)C[CH]( O[CH]2C[CH]([CH](O)[CH](C)O2)N(C)C)c3c(O )c4C(=O)c5c(O)cccc5C(=O)c4cc3C1; CCC1(Cc 2cc3c(c(c2C(C1)OC4CC(C(C(O4)C)O)N(C)C)O) C(=O)c5c(cccc5O)C3=O)O |
10-DECARBOXYMETHYLACLACINOMYCIN T (DCMAT); 10-(4-DIMETHYLAMINO-5-HYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YLOXY)-8-ETHYL-1,8,11-TRIHYDROXY-7,8,9,10-TETRAHYDRO-NAPHTHAC ENE-5,12-DIONE |
| 18592 |  AKU CHEMBL4520636 |
4 | C22 H24 N2 O3 | InChI=1S/C22H24N2O3/c1-26 -21-11-15-9-10-24(14-25)2 0(18(15)12-22(21)27-2)8-7 -16-13-23-19-6-4-3-5-17(1 6)19/h3-6,11-14,20,23H,7- 10H2,1-2H3/t20-/m0/s1; PIORUUQSJASDET-FQEVSTJZSA-N |
COc1cc2c(cc1OC)C(N(CC2)C=O)CCc3c[nH]c4c3 cccc4; COc1cc2CCN(C=O)[CH](CCc3c[nH]c4cc ccc34)c2cc1OC; c2c1C(N(CCc1cc(c2OC)OC)C= O)CCc3cnc4c3cccc4; COc1cc2CCN(C=O)[C@@H] (CCc3c[nH]c4ccccc34)c2cc1OC; COc1cc2c(cc 1OC)[C@@H](N(CC2)C=O)CCc3c[nH]c4c3cccc4 |
(1S)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde |
| 18593 |  AKV DB04624 ZINC000012504442 |
4 | C22 H22 O8 | InChI=1S/C22H22O8/c1-3-11 (23)9-15(25)17-10(8-16(26 )30-2)7-13-19(21(17)28)22 (29)18-12(20(13)27)5-4-6- 14(18)24/h4-7,11,15,23-25 ,28H,3,8-9H2,1-2H3/t11-,1 5+/m0/s1; SIHNJMGWRHPFAZ-XHDPSFHLSA-N |
CC[CH](O)C[CH](O)c1c(O)c2C(=O)c3c(O)cccc 3C(=O)c2cc1CC(=O)OC; CC[C@H](O)C[C@@H](O )c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC(=O )OC; CCC(CC(c1c(cc2c(c1O)C(=O)c3c(cccc3O )C2=O)CC(=O)OC)O)O; O=C2c1cccc(O)c1C(=O) c3c2cc(c(c3O)C(O)CC(O)CC)CC(=O)OC; CCC(C [C@H](c1c(cc2c(c1O)C(=O)c3c(cccc3O)C2=O) CC(=O)OC)O)O |
{3-[(1R,3S)-1,3-DIHYDROXYPENTYL]-4,5,9,10-TETRAHYDROXY-2-ANTHRYL}ACETATE; DERIVATIVE OF AKLANONIC ACID METHYL ESTER (AAME) |
| 18594 |  AKW |
2 | C21 H30 N10 O16 P3 S2 | InChI=1S/C21H29N10O16P3S2 /c1-29-5-31(15-9(29)17(37 )28-21(23)26-15)19-13(35) 11(33)7(45-19)3-52-50(42, 43)47-48(38,39)46-49(40,4 1)51-2-6-10(32)12(34)18(4 4-6)30-4-24-8-14(30)25-20 (22)27-16(8)36/h4-7,10-13 ,18-19,32-35H,2-3H2,1H3,( H8-,22,23,25,26,27,28,36, 37,38,39,40,41,42,43)/p+1 /t6?,7-,10?,11-,12?,13-,1 8?,19-/m1/s1; YZDSTSNLJBCGKH-KVTZQEPKSA-O |
C[n+]1cn([C@@H]2O[C@H](CS[P](O)(=O)O[P]( O)(=O)O[P](O)(=O)SCC3OC(C(O)C3O)n4cnc5C( =O)NC(=Nc45)N)[C@@H](O)[C@H]2O)c6NC(=NC( =O)c16)N; C[n+]1cn(c2c1C(=O)N=C(N2)N)C3C (C(C(O3)CSP(=O)(O)OP(=O)(O)OP(=O)(O)SCC4 C(C(C(O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O; C[ n+]1cn(c2c1C(=O)N=C(N2)N)[C@H]3[C@@H]([C @@H]([C@H](O3)CSP(=O)(O)OP(=O)(O)OP(=O)( O)SCC4[C@@H]([C@@H](C(O4)n5cnc6c5N=C(NC6 =O)N)O)O)O)O; C[n+]1cn([CH]2O[CH](CS[P]( O)(=O)O[P](O)(=O)O[P](O)(=O)SCC3OC(C(O)C 3O)n4cnc5C(=O)NC(=Nc45)N)[CH](O)[CH]2O)c 6NC(=NC(=O)c16)N |
[(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-3~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-[[[(3~{R},4~{S})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-phosphinic acid |
| 18595 |  AKX ZINC000584905486 |
2 | C39 H52 O3 | InChI=1S/C39H52O3/c1-28(1 2-10-23-39(42,26-30-13-6- 4-7-14-30)27-31-15-8-5-9- 16-31)34-20-21-35-33(17-1 1-22-38(34,35)3)19-18-32- 24-36(40)29(2)37(41)25-32 /h4-9,13-16,18-19,28,34-3 7,40-42H,2,10-12,17,20-27 H2,1,3H3/b33-19+/t28-,34- ,35+,36-,37-,38-/m1/s1; RRDOSUMZWOEOPZ-BYWDIONYSA-N |
C[C@H](CCCC(Cc1ccccc1)(Cc2ccccc2)O)[C@H] 3CC[C@@H]\4[C@@]3(CCC/C4=C\C=C5C[C@H](C( =C)[C@@H](C5)O)O)C; C[C@H](CCCC(O)(Cc1cc ccc1)Cc2ccccc2)[C@H]3CC[C@H]4C(/CCC[C@]3 4C)=C/C=C5\C[C@@H](O)C(=C)[C@H](O)C5; C[ CH](CCCC(O)(Cc1ccccc1)Cc2ccccc2)[CH]3CC[ CH]4C(CCC[C]34C)=CC=C5C[CH](O)C(=C)[CH]( O)C5; CC(CCCC(Cc1ccccc1)(Cc2ccccc2)O)C3C CC4C3(CCCC4=CC=C5CC(C(=C)C(C5)O)O)C |
(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-oxidanyl-7-phenyl-6-(phenylmethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol; 2-methylidene-26,27-diphenyl-19-nor-1,25-dihydroxy vitamin D3 |
| 18596 |  AKY ZINC000098208660 |
1 | C42 H53 N O15 | InChI=1S/C42H53NO15/c1-8- 42(51)17-28(33-22(35(42)4 1(50)52-7)14-23-34(38(33) 49)37(48)32-21(36(23)47)1 0-9-11-26(32)45)56-30-15- 24(43(5)6)39(19(3)54-30)5 8-31-16-27(46)40(20(4)55- 31)57-29-13-12-25(44)18(2 )53-29/h9-11,14,18-20,24, 27-31,35,39-40,45-46,49,5 1H,8,12-13,15-17H2,1-7H3/ t18-,19+,20+,24-,27+,28-, 29+,30-,31+,35-,39+,40-,4 2+/m0/s1; USZYSDMBJDPRIF-JAFKFOJZSA-N |
CC[C@]1(C[C@@H](c2c(cc3c(c2O)C(=O)c4c(cc cc4O)C3=O)[C@H]1C(=O)OC)O[C@H]5C[C@@H]([ C@@H]([C@H](O5)C)O[C@@H]6C[C@H]([C@H]([C @H](O6)C)O[C@@H]7CCC(=O)[C@@H](O7)C)O)N( C)C)O; CC[C]1(O)C[CH](O[CH]2C[CH]([CH](O [CH]3C[CH](O)[CH](O[CH]4CCC(=O)[CH](C)O4 )[CH](C)O3)[CH](C)O2)N(C)C)c5c(O)c6C(=O) c7c(O)cccc7C(=O)c6cc5[CH]1C(=O)OC; O=C2c 1cc7c(c(O)c1C(=O)c3c2cccc3O)C(OC6OC(C(OC 5OC(C(OC4OC(C(=O)CC4)C)C(O)C5)C)C(N(C)C) C6)C)CC(O)(CC)C7C(=O)OC; CCC1(CC(c2c(cc3 c(c2O)C(=O)c4c(cccc4O)C3=O)C1C(=O)OC)OC5 CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O 7)C)O)N(C)C)O; CC[C@@]1(O)C[C@H](O[C@H]2 C[C@@H]([C@H](O[C@@H]3C[C@@H](O)[C@@H](O [C@@H]4CCC(=O)[C@H](C)O4)[C@@H](C)O3)[C@ @H](C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)cccc7C (=O)c6cc5[C@H]1C(=O)OC |
METHYL (2S,4R)-2-ETHYL-2,5,7-TRIHYDROXY-6,11-DIOXO-4-{[2,3,6-TRIDEOXY-4-O-{2,6-DIDEOXY-4-O-[(2S,6S)-6-METHYL-5-OXOTETRAHYDRO-2H -PYRAN-2-YL]-ALPHA-D-LYXO-HEXOPYRANOSYL}-3-(DIMETHYLAMINO)-D-RIBO-HEXOPYRANOSYL]OXY}-1,2,3,4,6,11-HEXAHYDROTETRACENE-1-C ARBOXYLATE; ACLACINOMYCIN Y |
| 18597 |  AKZ ZINC000098208661 |
0 | C4 H9 N O4 | InChI=1S/C4H9NO4/c5-2(4(8 )9)1-3(6)7/h2,4,8-9H,1,5H 2,(H,6,7)/t2-/m0/s1; LYEGQEPZJLIWSB-REOHCLBHSA-N |
O=C(O)CC(N)C(O)O; C(C(C(O)O)N)C(=O)O; C( [C@@H](C(O)O)N)C(=O)O; N[CH](CC(O)=O)C(O )O; N[C@@H](CC(O)=O)C(O)O |
(3S)-3-amino-4,4-dihydroxybutanoic acid |
| 18598 |  AL DB14519 |
2 | Al | InChI=1S/Al/q+3; REDXJYDRNCIFBQ-UHFFFAOYSA-N |
[Al+3] | ALUMINUM ION |
| 18599 |  AL0 CHEMBL452715 DB05540 ZINC000004214744 |
2 | C3 H7 N3 O4 | InChI=1S/C3H7N3O4/c4-2(3( 7)8)1-6(10)5-9/h2,10H,1,4 H2,(H,7,8)/t2-/m0/s1; MLFKVJCWGUZWNV-REOHCLBHSA-N |
O=C(O)C(N)CN(O)N=O; N[C@@H](CN(O)N=O)C(O )=O; C(C(C(=O)O)N)N(N=O)O; C([C@@H](C(=O )O)N)N(N=O)O; N[CH](CN(O)N=O)C(O)=O |
3-[HYDROXY(NITROSO)AMINO]-L-ALANINE; L-ALANOSINE |
| 18600 |  AL1 CHEMBL331858 DB02602 ZINC000003870866 |
1 | C13 H14 N2 O5 S3 | InChI=1S/C13H14N2O5S3/c1- 20-11-4-2-3-10(8-11)15-6- 5-9-7-12(22(14,16)17)21-1 3(9)23(15,18)19/h2-4,7-8H ,5-6H2,1H3,(H2,14,16,17); ICIXQGGQPKFQRL-UHFFFAOYSA-N |
O=S(=O)(c1sc3c(c1)CCN(c2cccc(OC)c2)S3(=O )=O)N; COc1cccc(c1)N2CCc3cc(sc3S2(=O)=O) S(=O)(=O)N; COc1cccc(c1)N2CCc3cc(sc3[S]2 (=O)=O)[S](N)(=O)=O |
3,,4-DIHYDRO-2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE; AL7182 |