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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 19001 | AW8 | 1 | C20 H15 Cl F N3 O3 | InChI=1S/C20H15ClFN3O3/c1 -10-23-19-17(20(28)25(10) 9-16(26)27)14-8-13(22)6-7 -15(14)24-18(19)11-2-4-12 (21)5-3-11/h2-8,20,28H,9H 2,1H3,(H,26,27)/t20-/m1/s 1; WLZWRUMUOJLESO-HXUWFJFHSA-N |
CC1=Nc2c(c3cc(ccc3nc2c4ccc(cc4)Cl)F)[C@H ](N1CC(=O)O)O; CC1=Nc2c(nc3ccc(F)cc3c2[C H](O)N1CC(O)=O)c4ccc(Cl)cc4; CC1=Nc2c(nc 3ccc(F)cc3c2[C@@H](O)N1CC(O)=O)c4ccc(Cl) cc4; CC1=Nc2c(c3cc(ccc3nc2c4ccc(cc4)Cl)F )C(N1CC(=O)O)O |
2-[(1~{R})-5-(4-chlorophenyl)-9-fluoranyl-3-methyl-1-oxidanyl-1~{H}-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid |
| 19002 | AW9 CHEMBL3181865 |
6 | C5 H6 O4 | InChI=1S/C5H6O4/c1-9-5(8) 3-2-4(6)7/h2-3H,1H3,(H,6, 7); NKHAVTQWNUWKEO-UHFFFAOYSA-N |
COC(=O)C=CC(=O)O; COC(=O)\C=C/C(O)=O; O= C(O)\C=C/C(OC)=O; COC(=O)C=CC(O)=O |
(2Z)-4-methoxy-4-oxobut-2-enoic acid |
| 19003 | AWA | 1 | C12 H12 N2 O4 | InChI=1S/C12H12N2O4/c1-18 -8-4-2-7(3-5-8)9-6-10(11( 15)16)14-12(17)13-9/h2-5, 9H,6H2,1H3,(H,13,17)(H,15 ,16)/t9-/m1/s1; MTFBEIOPWWFNND-SECBINFHSA-N |
COc1ccc(cc1)[CH]2CC(=NC(=O)N2)C(O)=O; CO c1ccc(cc1)[C@H]2CC(=NC(=O)N2)C(O)=O; COc 1ccc(cc1)[C@H]2CC(=NC(=O)N2)C(=O)O; COc1 ccc(cc1)C2CC(=NC(=O)N2)C(=O)O |
(6~{R})-6-(4-methoxyphenyl)-2-oxidanylidene-5,6-dihydro-1~{H}-pyrimidine-4-carboxylic acid |
| 19004 | AWB CHEMBL211501 ZINC000005224254 |
14 | C28 H40 N2 O9 | InChI=1S/C28H40N2O9/c1-6- 7-8-9-11-20-25(39-22(32)1 4-16(2)3)18(5)38-28(36)23 (17(4)37-27(20)35)30-26(3 4)19-12-10-13-21(24(19)33 )29-15-31/h10,12-13,15-18 ,20,23,25,33H,6-9,11,14H2 ,1-5H3,(H,29,31)(H,30,34) /t17-,18+,20-,23+,25+/m1/ s1; UIFFUZWRFRDZJC-SBOOETFBSA-N |
CCCCCC[CH]1[CH](OC(=O)CC(C)C)[CH](C)OC(= O)[CH](NC(=O)c2cccc(NC=O)c2O)[CH](C)OC1= O; CCCCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H ](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[ C@@H](C)OC1=O; CCCCCCC1C(C(OC(=O)C(C(OC1 =O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O)CC(C) C; CCCCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H] ([C@H](OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)O C(=O)CC(C)C |
[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-oxidanyl-phenyl)carbonylamino]-8-hexyl-2,6-dimethyl-4,9-bis(oxidanylidene)-1,5-dioxonan-7-yl] 3-methylbutanoate |
| 19005 | AWC | 0 | C13 H15 N2 O7 P Se | InChI=1S/C13H15N2O7PSe/c1 6-8-4-11(22-9(8)6-21-23(1 9)20)15-5-7(10-2-1-3-24-1 0)12(17)14-13(15)18/h1-3, 5,8-9,11,16,23H,4,6H2,(H, 19,20)(H,14,17,18)/t8-,9+ ,11+/m0/s1; WYJQDKVLIYFCFU-IQJOONFLSA-N |
P(OCC1OC(CC1O)N2C(=O)NC(=O)C(=C2)c3[se]c cc3)(O)=O; O[CH]1C[CH](O[CH]1CO[PH](O)=O )N2C=C(C(=O)NC2=O)c3[se]ccc3; c1cc([se]c 1)C2=CN(C(=O)NC2=O)[C@H]3C[C@@H]([C@H](O 3)COP(=O)O)O; c1cc([se]c1)C2=CN(C(=O)NC2 =O)C3CC(C(O3)COP(=O)O)O; O[C@H]1C[C@@H]( O[C@@H]1CO[PH](O)=O)N2C=C(C(=O)NC2=O)c3[ se]ccc3 |
2'-deoxy-5'-O-[(R)-hydroxy(oxo)-lambda~5~-phosphanyl]-5-selenophen-2-yluridine |
| 19006 | AWD CHEMBL4514548 ZINC000000386890 |
12 | C12 H16 F N3 O | InChI=1S/C12H16FN3O/c1-15 -6-8-16(9-7-15)12(17)14-1 1-4-2-10(13)3-5-11/h2-5H, 6-9H2,1H3,(H,14,17); MDBPFVSVLGYVCQ-UHFFFAOYSA-N |
CN1CCN(CC1)C(=O)Nc2ccc(F)cc2; CN1CCN(CC1 )C(=O)Nc2ccc(cc2)F |
~{N}-(4-fluorophenyl)-4-methyl-piperazine-1-carboxamide |
| 19007 | AWE | 6 | C13 H11 Cl F N | InChI=1S/C13H11ClFN/c14-1 3-6-9(8-16)4-5-12(13)10-2 -1-3-11(15)7-10/h1-7H,8,1 6H2; DORNYDQOJKCYQY-UHFFFAOYSA-N |
NCc1ccc(c(Cl)c1)c2cccc(F)c2; c1cc(cc(c1) F)c2ccc(cc2Cl)CN |
[3-chloranyl-4-(3-fluorophenyl)phenyl]methanamine |
| 19008 | AWF CHEMBL3128064 ZINC000095921431 |
1 | C22 H23 F N6 O2 S | InChI=1S/C22H23FN6O2S/c1- 12-19(32-21(28-12)22(3,4) 30)14-9-18(20(24)25-11-14 )31-13(2)16-10-15(23)5-6- 17(16)29-26-7-8-27-29/h5- 11,13,30H,1-4H3,(H2,24,25 )/t13-/m1/s1; ZRJMPUZTCOUGJH-CYBMUJFWSA-N |
Fc2cc(c(n1nccn1)cc2)C(Oc4cc(c3sc(nc3C)C( O)(C)C)cnc4N)C; Cc1c(sc(n1)C(C)(C)O)c2cc (c(nc2)N)OC(C)c3cc(ccc3n4nccn4)F; C[CH]( Oc1cc(cnc1N)c2sc(nc2C)C(C)(C)O)c3cc(F)cc c3n4nccn4; Cc1c(sc(n1)C(C)(C)O)c2cc(c(nc 2)N)O[C@H](C)c3cc(ccc3n4nccn4)F; C[C@@H] (Oc1cc(cnc1N)c2sc(nc2C)C(C)(C)O)c3cc(F)c cc3n4nccn4 |
2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)pyridin-3-yl)-4-methylthiazol-2-yl)propan-2-ol |
| 19009 | AWG CHEMBL1409855 ZINC000000033917 |
3 | C13 H12 N4 | InChI=1S/C13H12N4/c14-9-5 -1-2-6-10(9)15-13-16-11-7 -3-4-8-12(11)17-13/h1-8H, 14H2,(H2,15,16,17); ZZDGNBWCSPZNRU-UHFFFAOYSA-N |
c1ccc(c(c1)N)Nc2[nH]c3ccccc3n2; Nc1ccccc 1Nc2[nH]c3ccccc3n2 |
~{N}2-(1~{H}-benzimidazol-2-yl)benzene-1,2-diamine |
| 19010 | AWH CHEMBL2418558 |
1 | C20 H16 N2 O6 S | InChI=1S/C20H16N2O6S/c1-2 2-18(25)16(10-12-5-2-3-8- 15(12)28-11-17(23)24)29-2 0(22)21-14-7-4-6-13(9-14) 19(26)27/h2-10H,11H2,1H3, (H,23,24)(H,26,27)/b16-10 -,21-20-; ZRWLYRDALGQUID-PTWQKYQPSA-N |
CN\1C(=O)/C(=C/c2ccccc2OCC(=O)O)/S/C1=N\ c3cccc(c3)C(=O)O; CN1C(=O)C(SC1=Nc2cccc( c2)C(O)=O)=Cc3ccccc3OCC(O)=O; CN1C(=O)C( =Cc2ccccc2OCC(=O)O)SC1=Nc3cccc(c3)C(=O)O ; CN1C(=O)C(/SC1=Nc2cccc(c2)C(O)=O)=C/c3 ccccc3OCC(O)=O; O=C(O)COc1ccccc1\C=C3/S/ C(=N\c2cccc(C(=O)O)c2)N(C3=O)C |
3-[(Z)-[(5Z)-5-[[2-(2-hydroxy-2-oxoethyloxy)phenyl]methylidene]-3-methyl-4-oxidanylidene-1,3-thiazolidin-2-ylidene]amino]benzoic acid; 3-((Z)-((Z)-5-(2(carboxymethoxy)benzylidene)-3-methyl-4-oxothiazolidin-2-ylidene)amino)benzoic acid |
| 19011 | AWI CHEMBL5407967 |
2 | C34 H35 N O6 | InChI=1S/C34H35NO6/c1-20( 2)6-9-24-29-26(17-28(32(2 4)37-5)38-18-21-7-8-21)40 -27-16-25-23(10-13-34(3,4 )41-25)33(30(27)31(29)36) 39-19-22-11-14-35-15-12-2 2/h6,10-17,21H,7-9,18-19H 2,1-5H3; ZMZGFAGXALOLIK-UHFFFAOYSA-N |
CC(=CCc1c2c(cc(c1OC)OCC3CC3)Oc4cc5c(c(c4 C2=O)OCc6ccncc6)C=CC(O5)(C)C)C; COc1c(OC C2CC2)cc3Oc4cc5OC(C)(C)C=Cc5c(OCc6ccncc6 )c4C(=O)c3c1CC=C(C)C |
9-(cyclopropylmethoxy)-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5-(pyridin-4-ylmethoxy)pyrano[3,2-b]xanthen-6-one |
| 19012 | AWJ ZINC000103532818 |
4 | C22 H25 F N6 O3 S | InChI=1S/C22H25FN6O3S/c1- 12-19(33-21(28-12)22(3,31 )11-30)14-8-18(20(24)25-1 0-14)32-13(2)16-9-15(23)4 -5-17(16)29-26-6-7-27-29/ h4-10,13,26-27,30-31H,11H 2,1-3H3,(H2,24,25)/t13-,2 2-/m1/s1; MXETZPYUZKZIMB-MCMMXHMISA-N |
Cc1c(sc(n1)[C@@](C)(CO)O)c2cc(c(nc2)N)O[ C@H](C)c3cc(ccc3N4NC=CN4)F; C[CH](Oc1cc( cnc1N)c2sc(nc2C)[C](C)(O)CO)c3cc(F)ccc3N 4NC=CN4; C[C@@H](Oc1cc(cnc1N)c2sc(nc2C)[ C@](C)(O)CO)c3cc(F)ccc3N4NC=CN4; Cc1c(sc (n1)C(C)(CO)O)c2cc(c(nc2)N)OC(C)c3cc(ccc 3N4NC=CN4)F; Fc2cc(c(N1NC=CN1)cc2)C(Oc4c c(c3sc(nc3C)C(O)(C)CO)cnc4N)C |
(2R)-2-[5-(6-amino-5-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propane-1,2-diol |
| 19013 | AWK | 2 | C25 H26 Cl N3 | InChI=1S/C25H26ClN3/c1-3- 19-8-4-5-9-20(19)21-12-11 -18(15-22(21)26)16-27-14- 13-24-28-23-10-6-7-17(2)2 5(23)29-24/h4-12,15,27H,3 ,13-14,16H2,1-2H3,(H,28,2 9); RNRFIGKNUWHRPP-UHFFFAOYSA-N |
CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4c(cccc 4n3)C; CCc1ccccc1c2ccc(CNCCc3[nH]c4c(C)c ccc4n3)cc2Cl |
~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(7-methyl-1~{H}-benzimidazol-2-yl)ethanamine |
| 19014 | AWL | 2 | C22 H29 Cl N2 O | InChI=1S/C22H29ClN2O/c1-1 5-2-3-19(23)11-20(15)24-4 -6-25(7-5-24)21(26)22-12- 16-8-17(13-22)10-18(9-16) 14-22/h2-3,11,16-18H,4-10 ,12-14H2,1H3/t16-,17+,18- ,22-; ZIJGUWNTLOYDSF-MAMSFEPMSA-N |
Cc1ccc(Cl)cc1N2CCN(CC2)C(=O)C34CC5CC(CC( C5)C3)C4; Cc1ccc(cc1N2CCN(CC2)C(=O)C34CC 5CC(C3)CC(C5)C4)Cl |
1-adamantyl-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]methanone |
| 19015 | AWM ZINC000000022035 |
3 | C12 H15 N3 S | InChI=1S/C12H15N3S/c1-14- 6-8-15(9-7-14)12-13-10-4- 2-3-5-11(10)16-12/h2-5H,6 -9H2,1H3; DZERTEQKWVKWJP-UHFFFAOYSA-N |
CN1CCN(CC1)c2nc3ccccc3s2; CN1CCN(CC1)c2s c3ccccc3n2 |
2-(4-methylpiperazin-1-yl)-1,3-benzothiazole |
| 19016 | AWN CHEMBL5408174 |
2 | C22 H20 Cl N3 | InChI=1S/C22H20ClN3/c23-1 9-14-16(10-11-18(19)17-6- 2-1-3-7-17)15-24-13-12-22 -25-20-8-4-5-9-21(20)26-2 2/h1-11,14,24H,12-13,15H2 ,(H,25,26); FRBAXZWVJBIJNN-UHFFFAOYSA-N |
Clc1cc(CNCCc2[nH]c3ccccc3n2)ccc1c4ccccc4 ; c1ccc(cc1)c2ccc(cc2Cl)CNCCc3[nH]c4cccc c4n3 |
2-(1~{H}-benzimidazol-2-yl)-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]ethanamine |
| 19017 | AWO | 3 | C25 H25 N9 O2 S | InChI=1S/C25H25N9O2S/c1-3 -19-13-22(32-36-19)30-24( 35)29-18-7-5-17(6-8-18)20 -15-26-25(37-20)31-21-14- 23(28-16-27-21)34-11-9-33 (4-2)10-12-34/h5-16H,3-4H 2,1-2H3,(H,26,27,28,31)(H 2,29,30,32,35); UPVPVNFMFOJQIG-UHFFFAOYSA-N |
CCc1cc(no1)NC(=O)Nc2ccc(cc2)c3cnc(s3)Nc4 cc(ncn4)N5C=CN(C=C5)CC; C=5N(C=CN(c4cc(N c3ncc(c1ccc(cc1)NC(Nc2cc(CC)on2)=O)s3)nc n4)C=5)CC; CCN1C=CN(C=C1)c2cc(Nc3sc(cn3) c4ccc(NC(=O)Nc5cc(CC)on5)cc4)ncn2 |
N-(5-ethyl-1,2-oxazol-3-yl)-N'-[4-(2-{[6-(4-ethylpyrazin-1(4H)-yl)pyrimidin-4-yl]amino}-1,3-thiazol-5-yl)phenyl]urea |
| 19018 | AWP ZINC000000104417 |
5 | C14 H21 N3 O | InChI=1S/C14H21N3O/c18-14 (17-13-4-2-1-3-5-13)16-11 -8-12-6-9-15-10-7-12/h6-7 ,9-10,13H,1-5,8,11H2,(H2, 16,17,18); XUPGANVQJLTRNJ-UHFFFAOYSA-N |
c1cnccc1CCNC(=O)NC2CCCCC2; O=C(NCCc1ccnc c1)NC2CCCCC2 |
1-cyclohexyl-3-(2-pyridin-4-ylethyl)urea |
| 19019 | AWQ | 1 | C11 H15 N O4 | InChI=1S/C11H15NO4/c1-6-8 (3-4-10(13)14)9(5-11(15)1 6)7(2)12-6/h12H,3-5H2,1-2 H3,(H,13,14)(H,15,16); KJONRYZJTCYQHI-UHFFFAOYSA-N |
Cc1c(c(c([nH]1)C)CC(=O)O)CCC(=O)O; Cc1[n H]c(C)c(CC(O)=O)c1CCC(O)=O |
3-[4-(2-hydroxy-2-oxoethyl)-2,5-dimethyl-1~{H}-pyrrol-3-yl]propanoic acid |
| 19020 | AWR CHEMBL2012574 |
4 | C17 H18 F3 N3 O | InChI=1S/C17H18F3N3O/c1-2 4-11-4-5-12-13-6-8-22-16( 17(18,19)20)15(13)23(14(1 2)10-11)9-3-2-7-21/h4-6,8 ,10H,2-3,7,9,21H2,1H3; JVBWXORXTBDUMH-UHFFFAOYSA-N |
COc1ccc2c3ccnc(c3n(c2c1)CCCCN)C(F)(F)F; COc1ccc2c(c1)n(CCCCN)c3c2ccnc3C(F)(F)F; FC(F)(F)c3nccc2c1c(cc(OC)cc1)n(c23)CCCCN |
4-(7-METHOXY-1-(TRIFLUOROMETHYL)-9H-PYRIDO[3,4-B]INDOL-9-yl)butan-1-amine |
| 19021 | AWS ZINC000000140907 |
2 | C13 H15 N O3 | InChI=1S/C13H15NO3/c1-8-6 -12(16)17-13-9(8)4-5-11(1 5)10(13)7-14(2)3/h4-6,15H ,7H2,1-3H3; MCRZGRPWUSQQLP-UHFFFAOYSA-N |
CC1=CC(=O)Oc2c1ccc(c2CN(C)C)O; CN(C)Cc1c (O)ccc2C(=CC(=O)Oc12)C |
8-[(dimethylamino)methyl]-4-methyl-7-oxidanyl-chromen-2-one |
| 19022 | AWT CHEMBL5428389 |
1 | C22 H23 N5 O2 | InChI=1S/C22H23N5O2/c1-13 (15-6-5-7-16(8-15)17-11-2 3-24-12-17)25-22-18-9-20( 28-3)21(29-4)10-19(18)26- 14(2)27-22/h5-13H,1-4H3,( H,23,24)(H,25,26,27)/t13- /m1/s1; OYHDNGCDWWAYLR-CYBMUJFWSA-N |
COc1cc2nc(C)nc(N[CH](C)c3cccc(c3)c4c[nH] nc4)c2cc1OC; Cc1nc2cc(c(cc2c(n1)NC(C)c3c ccc(c3)c4c[nH]nc4)OC)OC; Cc1nc2cc(c(cc2c (n1)N[C@H](C)c3cccc(c3)c4c[nH]nc4)OC)OC; COc1cc2nc(C)nc(N[C@H](C)c3cccc(c3)c4c[n H]nc4)c2cc1OC |
6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(1~{H}-pyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine |
| 19023 | AWU ZINC000008551429 |
5 | C15 H24 N2 O16 P2 | InChI=1S/C15H24N2O16P2/c1 -5-8(19)10(21)12(23)14(30 -5)32-35(27,28)33-34(25,2 6)29-4-6-9(20)11(22)13(31 -6)17-3-2-7(18)16-15(17)2 4/h2-3,5-6,8-14,19-23H,4H 2,1H3,(H,25,26)(H,27,28)( H,16,18,24)/t5-,6+,8-,9+, 10+,11+,12+,13+,14+/m0/s1; DRDCJEIZVLVWNC-SLBWPEPYSA-N |
C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OP(=O )(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H] (O2)N3C=CC(=O)NC3=O)O)O)O)O)O; C[C@@H]1O [C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@ H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H ](O)[C@H](O)[C@H]1O; C[CH]1O[CH](O[P](O) (=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2 O)N3C=CC(=O)NC3=O)[CH](O)[CH](O)[CH]1O; CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C( C(O2)N3C=CC(=O)NC3=O)O)O)O)O)O |
[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate |
| 19024 | AWV CHEMBL1623608 ZINC000000237940 |
3 | C15 H20 N2 | InChI=1S/C15H20N2/c1-2-6- 10-17(9-5-1)12-13-11-16-1 5-8-4-3-7-14(13)15/h3-4,7 -8,11,16H,1-2,5-6,9-10,12 H2; PDUPXVBNXBQTQH-UHFFFAOYSA-N |
C1CCCN(CC1)Cc2c[nH]c3ccccc23; c1ccc2c(c1 )c(c[nH]2)CN3CCCCCC3 |
3-(azepan-1-ylmethyl)-1~{H}-indole |
| 19025 | AWW | 1 | C24 H27 N3 O3 S | InChI=1S/C24H27N3O3S/c1-1 4(22-9-10-23(31-22)17-8-6 -5-7-16(17)13-28)25-24-18 -11-20(29-3)21(30-4)12-19 (18)26-15(2)27-24/h5-10,1 4,28H,11-13H2,1-4H3,(H,25 ,26,27)/t14-/m1/s1; JDPGKGHUTNUNTG-CQSZACIVSA-N |
COC1=C(Cc2c(C1)nc(C)nc2N[C@H](C)c3sc(cc3 )c4ccccc4CO)OC; Cc1nc2c(c(n1)NC(C)c3ccc( s3)c4ccccc4CO)CC(=C(C2)OC)OC; Cc1nc2c(c( n1)N[C@H](C)c3ccc(s3)c4ccccc4CO)CC(=C(C2 )OC)OC; COC1=C(Cc2c(C1)nc(C)nc2N[CH](C)c 3sc(cc3)c4ccccc4CO)OC |
[2-[5-[(1~{R})-1-[(6,7-dimethoxy-2-methyl-5,8-dihydroquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methanol |
| 19026 | AWX CHEMBL4541330 |
1 | C25 H22 N6 O3 | InChI=1S/C25H22N6O3/c1-4- 19(32)27-12-15-6-8-16(9-7 -15)31-22(20-21(30-31)25( 33)29-28-24(20)26)23-14(3 )17-11-13(2)5-10-18(17)34 -23/h4-11H,1,12H2,2-3H3,( H2,26,28)(H,27,32)(H,29,3 3); GXIHBWCRCZNSHX-UHFFFAOYSA-N |
Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c3 4)c5ccc(CNC(=O)C=C)cc5; Cc1ccc2c(c1)c(c( o2)c3c4c(nn3c5ccc(cc5)CNC(=O)C=C)C(=O)NN =C4N)C; C=[C@H]C(=O)NCc1ccc(cc1)n4c(c2oc 3c(c2C)cc(C)cc3)c5c(n4)C(NN=C5N)=O |
N-({4-[4-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxo-6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl}methyl)prop-2-enamide |
| 19027 | AWY CHEMBL10878 DB06594 ZINC000000005608 |
2 | C15 H17 N O2 | InChI=1S/C15H17NO2/c1-11( 17)16-9-8-13-5-3-4-12-6-7 -14(18-2)10-15(12)13/h3-7 ,10H,8-9H2,1-2H3,(H,16,17 ); YJYPHIXNFHFHND-UHFFFAOYSA-N |
CC(=O)NCCc1cccc2c1cc(cc2)OC; COc1ccc2ccc c(CCNC(C)=O)c2c1 |
~{N}-[2-(7-methoxynaphthalen-1-yl)ethyl]ethanamide |
| 19028 | AWZ | 1 | C23 H25 N5 O2 S | InChI=1S/C23H25N5O2S/c1-1 3(20-7-8-21(31-20)17-12-2 4-22-6-5-9-28(17)22)25-23 -15-10-18(29-3)19(30-4)11 -16(15)26-14(2)27-23/h7-8 ,10-13H,5-6,9H2,1-4H3,(H, 25,26,27)/t13-/m1/s1; XRGDXPBYPNBGJI-CYBMUJFWSA-N |
Cc1nc2cc(c(cc2c(n1)NC(C)c3ccc(s3)c4cnc5n 4CCC5)OC)OC; COc1cc2nc(C)nc(N[C@H](C)c3s c(cc3)c4cnc5CCCn45)c2cc1OC; Cc1nc2cc(c(c c2c(n1)N[C@H](C)c3ccc(s3)c4cnc5n4CCC5)OC )OC; COc1cc2nc(C)nc(N[CH](C)c3sc(cc3)c4c nc5CCCn45)c2cc1OC |
~{N}-[(1~{R})-1-[5-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine |
| 19029 | AX0 CHEMBL4446835 |
1 | C24 H20 N6 O3 | InChI=1S/C24H20N6O3/c1-4- 18(31)26-14-6-8-15(9-7-14 )30-21(19-20(29-30)24(32) 28-27-23(19)25)22-13(3)16 -11-12(2)5-10-17(16)33-22 /h4-11H,1H2,2-3H3,(H2,25, 27)(H,26,31)(H,28,32); HKMTYQNMRIBAHX-UHFFFAOYSA-N |
Cc1ccc2c(c1)c(c(o2)c3c4c(nn3c5ccc(cc5)NC (=O)C=C)C(=O)NN=C4N)C; C4(=O)NN=C(c5c(c2 oc1ccc(cc1c2C)C)n(c3ccc(cc3)NC(/C=C)=O)n c45)N; Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN =C(N)c34)c5ccc(NC(=O)C=C)cc5 |
N-{4-[4-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxo-6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl}prop-2-enamide |
| 19030 | AX1 CHEMBL568414 ZINC000045260387 |
4 | C14 H9 N5 O3 | InChI=1S/C14H9N5O3/c15-4- 7-10-12(18-14(16)19-13(10 )20)17-11(7)6-1-2-8-9(3-6 )22-5-21-8/h1-3H,5H2,(H4, 16,17,18,19,20); LODZVZHIOMSXPI-UHFFFAOYSA-N |
c1cc2c(cc1c3c(c4c([nH]3)N=C(NC4=O)N)C#N) OCO2; NC1=Nc2[nH]c(c3ccc4OCOc4c3)c(C#N)c 2C(=O)N1; N#Cc4c1C(=O)NC(=Nc1nc4c2ccc3OC Oc3c2)N |
2-amino-6-(1,3-benzodioxol-5-yl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile |
| 19031 | AX2 CHEMBL1231106 ZINC000000897751 |
6 | C3 H6 N6 | InChI=1S/C3H6N6/c4-1-7-2( 5)9-3(6)8-1/h(H6,4,5,6,7, 8,9); JDSHMPZPIAZGSV-UHFFFAOYSA-N |
n1c(nc(nc1N)N)N; c1(nc(nc(n1)N)N)N; Nc1n c(N)nc(N)n1 |
1,3,5-triazine-2,4,6-triamine; Melamine |
| 19032 | AX3 CHEMBL1231107 DB20549 ZINC000000001239 |
8 | C6 H10 N6 | InChI=1S/C6H10N6/c7-4-10- 5(8)12-6(11-4)9-3-1-2-3/h 3H,1-2H2,(H5,7,8,9,10,11, 12); LVQDKIWDGQRHTE-UHFFFAOYSA-N |
n1c(nc(nc1N)NC2CC2)N; Nc1nc(N)nc(NC2CC2) n1; C1CC1Nc2nc(nc(n2)N)N |
N~2~-cyclopropyl-1,3,5-triazine-2,4,6-triamine |
| 19033 | AX4 CHEMBL578789 |
4 | C11 H12 N4 S | InChI=1S/C11H12N4S/c1-7-2 -4-8(5-3-7)16-10-6-9(12)1 4-11(13)15-10/h2-6H,1H3,( H4,12,13,14,15); HJJXDVNITYURLZ-UHFFFAOYSA-N |
S(c1nc(nc(N)c1)N)c2ccc(cc2)C; Cc1ccc(cc1 )Sc2cc(nc(n2)N)N; Cc1ccc(Sc2cc(N)nc(N)n2 )cc1 |
6-[(4-methylphenyl)sulfanyl]pyrimidine-2,4-diamine |
| 19034 | AX5 CHEMBL566948 ZINC000001670209 |
4 | C11 H12 N4 S | InChI=1S/C11H12N4S/c12-9- 6-10(15-11(13)14-9)16-7-8 -4-2-1-3-5-8/h1-6H,7H2,(H 4,12,13,14,15); ATPMWVFWJFZLJM-UHFFFAOYSA-N |
S(c1nc(nc(N)c1)N)Cc2ccccc2; Nc1cc(SCc2cc ccc2)nc(N)n1; c1ccc(cc1)CSc2cc(nc(n2)N)N |
6-(benzylsulfanyl)pyrimidine-2,4-diamine |
| 19035 | AX6 CHEMBL577502 ZINC000045290191 |
4 | C12 H14 N4 O S | InChI=1S/C12H14N4OS/c1-17 -9-4-2-8(3-5-9)7-18-11-6- 10(13)15-12(14)16-11/h2-6 H,7H2,1H3,(H4,13,14,15,16 ); SMBANLHZRGNZKV-UHFFFAOYSA-N |
COc1ccc(CSc2cc(N)nc(N)n2)cc1; COc1ccc(cc 1)CSc2cc(nc(n2)N)N; S(c1nc(nc(N)c1)N)Cc2 ccc(OC)cc2 |
6-[(4-methoxybenzyl)sulfanyl]pyrimidine-2,4-diamine |
| 19036 | AX7 CHEMBL305513 ZINC000016889973 |
52 | C7 H7 N3 | InChI=1S/C7H7N3/c8-7-9-5- 3-1-2-4-6(5)10-7/h1-4H,(H 3,8,9,10); JWYUFVNJZUSCSM-UHFFFAOYSA-N |
Nc1[nH]c2ccccc2n1; n2c1ccccc1nc2N; c1ccc 2c(c1)[nH]c(n2)N |
1H-benzimidazol-2-amine |
| 19037 | AX8 CHEMBL520667 ZINC000000461252 |
11 | C14 H11 Cl2 N3 | InChI=1S/C14H11Cl2N3/c15- 10-6-5-9(7-11(10)16)8-19- 13-4-2-1-3-12(13)18-14(19 )17/h1-7H,8H2,(H2,17,18); JBNABAJVIVYIDA-UHFFFAOYSA-N |
Clc1ccc(cc1Cl)Cn2c3ccccc3nc2N; Nc1nc2ccc cc2n1Cc3ccc(Cl)c(Cl)c3; c1ccc2c(c1)nc(n2 Cc3ccc(c(c3)Cl)Cl)N |
1-(3,4-dichlorobenzyl)-1H-benzimidazol-2-amine |
| 19038 | AX9 | 61 | C33 H40 N4 O6 | InChI=1S/C33H40N4O6/c1-7- 20-19(6)32(42)37-27(20)14 -25-18(5)23(10-12-31(40)4 1)29(35-25)15-28-22(9-11- 30(38)39)17(4)24(34-28)13 -26-16(3)21(8-2)33(43)36- 26/h14-15,26,35H,7-13H2,1 -6H3,(H,36,43)(H,37,42)(H ,38,39)(H,40,41)/b27-14-, 28-15-/t26-/m1/s1; MZFCOERRVCGRTL-ZTYGKHTCSA-N |
CCC1=C(C)[C@@H](CC2=NC(=C/c3[nH]c(/C=C/4 NC(=O)C(=C/4CC)C)c(C)c3CCC(O)=O)\C(=C2C) CCC(O)=O)NC1=O; O=C(O)CCc1c(C)c(/C=C2\NC (=O)C(C)=C2CC)[NH]c1/C=C1\N=C(CC2NC(=O)C (CC)=C2C)C(C)=C1CCC(=O)O; CCC1=C(C)[CH]( CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(=C4CC)C)c(C )c3CCC(O)=O)C(=C2C)CCC(O)=O)NC1=O; CCC1= C(C(NC1=O)CC2=NC(=Cc3c(c(c([nH]3)C=C4C(= C(C(=O)N4)C)CC)C)CCC(=O)O)C(=C2C)CCC(=O) O)C; CCC1=C([C@H](NC1=O)CC2=N/C(=C\c3c(c (c([nH]3)/C=C\4/C(=C(C(=O)N4)C)CC)C)CCC( =O)O)/C(=C2C)CCC(=O)O)C |
DiCys-(15,16)-Dihydrobiliverdin; 15,16-DIHYDROBILIVERDIN (double Cys bound form); 3-[(2Z)-2-({3-(2-carboxyethyl)-5-[(Z)-(3-ethyl-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl}methylidene)-5-{[(2R)-4-ethyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-2H-pyrrol-3-yl]propanoic acid |
| 19039 | AXA DB07397 ZINC000039153190 |
2 | C22 H21 N5 O5 S | InChI=1S/C22H21N5O5S/c23- 15(28)7-11-2-1-3-14-17(11 )18-20(30)26-19(27-22(18) 33-14)21(31)24-8-10-4-5-1 3-12(6-10)25-16(29)9-32-1 3/h4-6,11H,1-3,7-9H2,(H2, 23,28)(H,24,31)(H,25,29)( H,26,27,30)/t11-/m0/s1; ITADELAVAWJACR-NSHDSACASA-N |
NC(=O)C[C@@H]1CCCc2sc3N=C(NC(=O)c3c12)C( =O)NCc4ccc5OCC(=O)Nc5c4; c1cc2c(cc1CNC(= O)C3=Nc4c(c5c(s4)CCCC5CC(=O)N)C(=O)N3)NC (=O)CO2; c1cc2c(cc1CNC(=O)C3=Nc4c(c5c(s4 )CCC[C@H]5CC(=O)N)C(=O)N3)NC(=O)CO2; O=C 1Nc2c(OC1)ccc(c2)CNC(=O)C3=Nc4sc5c(c4C(= O)N3)C(CC(=O)N)CCC5; NC(=O)C[CH]1CCCc2sc 3N=C(NC(=O)c3c12)C(=O)NCc4ccc5OCC(=O)Nc5 c4 |
(5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide |
| 19040 | AXB CHEMBL460725 ZINC000100416718 |
3 | C24 H21 N5 O6 S2 | InChI=1S/C24H21N5O6S2/c25 -17-18(20(31)19(17)30)29- 5-3-12-2-1-11(7-13(12)9-2 9)8-26-23(33)21-27-22(32) 16-14-4-6-37(34,35)10-15( 14)36-24(16)28-21/h1-2,7H ,3-6,8-10,25H2,(H,26,33)( H,27,28,32); QHDIXGPUTSAIJX-UHFFFAOYSA-N |
c1cc2c(cc1CNC(=O)C3=Nc4c(c5c(s4)CS(=O)(= O)CC5)C(=O)N3)C[N@@](CC2)C6=C(C(=O)C6=O) N; NC1=C(N2CCc3ccc(CNC(=O)C4=Nc5sc6C[S]( =O)(=O)CCc6c5C(=O)N4)cc3C2)C(=O)C1=O; O= C1C(N)=C(C1=O)N3CCc2ccc(cc2C3)CNC(=O)C5= Nc4sc6c(c4C(=O)N5)CCS(=O)(=O)C6; c1cc2c( cc1CNC(=O)C3=Nc4c(c5c(s4)CS(=O)(=O)CC5)C (=O)N3)CN(CC2)C6=C(C(=O)C6=O)N |
N-{[2-(2-amino-3,4-dioxocyclobut-1-en-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-4-oxo-3,5,6,8-tetrahydro-4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2-carboxamide 7,7-dioxide |
| 19041 | AXC CHEMBL1641615 |
2 | C18 H14 N6 S | InChI=1S/C18H14N6S/c1-11- 19-17-12-6-2-3-7-13(12)22 -18(24(17)23-11)25-10-16- 20-14-8-4-5-9-15(14)21-16 /h2-9H,10H2,1H3,(H,20,21); VVYNKZKNFFKZDW-UHFFFAOYSA-N |
Cc1nc2c3ccccc3nc(n2n1)SCc4[nH]c5ccccc5n4 ; Cc1nn2c(SCc3[nH]c4ccccc4n3)nc5ccccc5c2 n1 |
5-(1H-BENZIMIDAZOL-2-YLMETHYLSULFANYL)-2-METHYL-[1,2,4]TRIAZOLO[1,5-C]QUINAZOLINE |
| 19042 | AXD ZINC000016052160 |
1 | C21 H29 N5 O3 | InChI=1S/C21H29N5O3/c1-3- 16-4-5-17(13-22)26(16)19( 27)14-24-21(2)7-10-25(11- 8-21)18-12-15(20(28)29)6- 9-23-18/h1,6,9,12,16-17,2 4H,4-5,7-8,10-11,13-14,22 H2,2H3,(H,28,29)/t16-,17- /m0/s1; SDLYKSXRUIHFDH-IRXDYDNUSA-N |
CC1(CCN(CC1)c2cc(ccn2)C(O)=O)NCC(=O)N3[C H](CN)CC[CH]3C#C; CC1(CCN(CC1)c2cc(ccn2) C(O)=O)NCC(=O)N3[C@H](CN)CC[C@@H]3C#C; O =C(O)c1cc(ncc1)N3CCC(NCC(=O)N2C(C#C)CCC2 CN)(CC3)C; CC1(CCN(CC1)c2cc(ccn2)C(=O)O) NCC(=O)N3[C@@H](CC[C@@H]3C#C)CN; CC1(CCN (CC1)c2cc(ccn2)C(=O)O)NCC(=O)N3C(CCC3C#C )CN |
2-[4-({2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-2-OXOETHYL}AMINO)-4-METHYLPIPERIDIN-1-YL]ISONICOTINIC ACID |
| 19043 | AXE CHEMBL5412768 |
1 | C22 H21 N3 O2 | InChI=1S/C22H21N3O2/c1-14 (16-10-6-8-15-7-4-5-9-17( 15)16)25-22-18-11-20(26-2 )21(27-3)12-19(18)23-13-2 4-22/h4-14H,1-3H3,(H,23,2 4,25)/t14-/m1/s1; YREPTYNUQVYXCF-CQSZACIVSA-N |
COc1cc2ncnc(N[C@H](C)c3cccc4ccccc34)c2cc 1OC; CC(c1cccc2c1cccc2)Nc3c4cc(c(cc4ncn3 )OC)OC; COc1cc2ncnc(N[CH](C)c3cccc4ccccc 34)c2cc1OC; C[C@H](c1cccc2c1cccc2)Nc3c4c c(c(cc4ncn3)OC)OC |
6,7-dimethoxy-~{N}-[(1~{R})-1-naphthalen-1-ylethyl]quinazolin-4-amine |
| 19044 | AXF CHEMBL210240 ZINC000014960577 |
6 | C24 H42 N4 O4 S2 | InChI=1S/C24H42N4O4S2/c1- 4-5-10-26-22(30)16(2)14-1 9(29)18-15-33-12-6-7-13-3 4-20-9-8-11-25-21(20)24(3 2)27-17(3)23(31)28-18/h6- 7,16-21,25,29H,4-5,8-15H2 ,1-3H3,(H,26,30)(H,27,32) (H,28,31)/b7-6+/t16-,17+, 18+,19+,20+,21-/m1/s1; FIWCVIADXWJIGF-NFXSCPKSSA-N |
CCCCNC(=O)[C@H](C)C[C@@H]([C@@H]1CSC\C=C \CS[C@H]2CCCN[C@H]2C(=O)N[C@H](C(=O)N1)C )O; CCCCNC(=O)C(C)CC(C1CSCC=CCSC2CCCNC2C (=O)NC(C(=O)N1)C)O; O=C(NCCCC)C(C)CC(O)C 1NC(=O)C(NC(=O)C2NCCCC2SCC=CCSC1)C; CCCC NC(=O)[CH](C)C[CH](O)[CH]1CSCC=CCS[CH]2C CCN[CH]2C(=O)N[CH](C)C(=O)N1; CCCCNC(=O) [C@H](C)C[C@H](O)[C@@H]1CSC\C=C\CS[C@H]2 CCCN[C@H]2C(=O)N[C@@H](C)C(=O)N1 |
|
| 19045 | AXG CHEMBL326877 ZINC000000161500 |
2 | C16 H20 N2 | InChI=1S/C16H20N2/c1-2-6- 15(7-3-1)14-17-12-8-16(9- 13-17)18-10-4-5-11-18/h1- 7,10-11,16H,8-9,12-14H2; UPRFZLANTXURKF-UHFFFAOYSA-N |
c1ccc(cc1)CN2CCC(CC2)n3cccc3; C1CN(CCC1n 2cccc2)Cc3ccccc3 |
1-(phenylmethyl)-4-pyrrol-1-yl-piperidine |
| 19046 | AXH CHEMBL4535474 |
1 | C25 H28 N4 O2 S | InChI=1S/C25H28N4O2S/c1-1 5(24-10-18(14-32-24)19-9- 7-6-8-17(19)13-26-3)27-25 -20-11-22(30-4)23(31-5)12 -21(20)28-16(2)29-25/h6-1 2,14-15,26H,13H2,1-5H3,(H ,27,28,29)/t15-/m1/s1; WEGLOYDTDILXDA-OAHLLOKOSA-N |
CNCc1ccccc1c2csc(c2)[CH](C)Nc3nc(C)nc4cc (OC)c(OC)cc34; Cc1nc2cc(c(cc2c(n1)NC(C)c 3cc(cs3)c4ccccc4CNC)OC)OC; Cc1nc2cc(c(cc 2c(n1)N[C@H](C)c3cc(cs3)c4ccccc4CNC)OC)O C; CNCc1ccccc1c2csc(c2)[C@@H](C)Nc3nc(C) nc4cc(OC)c(OC)cc34 |
6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine |
| 19047 | AXI CHEMBL1289926 DB06626 ZINC000003816287 |
6 | C22 H18 N4 O S | InChI=1S/C22H18N4OS/c1-23 -22(27)18-7-2-3-8-21(18)2 8-16-10-11-17-19(25-26-20 (17)14-16)12-9-15-6-4-5-1 3-24-15/h2-14H,1H3,(H,23, 27)(H,25,26)/b12-9+; RITAVMQDGBJQJZ-FMIVXFBMSA-N |
CNC(=O)c1ccccc1Sc2ccc3c([nH]nc3C=Cc4cccc n4)c2; CNC(=O)c1ccccc1Sc2ccc3c([nH]nc3\C =C\c4ccccn4)c2; CNC(=O)c1ccccc1Sc2ccc3c( c2)[nH]nc3/C=C/c4ccccn4; O=C(NC)c4ccccc4 Sc2ccc3c(\C=C\c1ncccc1)nnc3c2; CNC(=O)c1 ccccc1Sc2ccc3c(c2)[nH]nc3C=Cc4ccccn4 |
AXITINIB; N-METHYL-2-(3-((E)-2-PYRIDIN-2-YL-VINYL)-1H-INDAZOL-6-YLSULFANYL)-BENZAMIDE |
| 19048 | AXJ | 1 | C15 H25 N O | InChI=1S/C15H25NO/c1-15(2 )12-6-5-11(14(15)8-12)9-1 6-7-3-4-13(16)10-17/h5,12 -14,17H,3-4,6-10H2,1-2H3/ t12-,13+,14-/m0/s1; MTWNYZLGPQWNAM-MJBXVCDLSA-N |
CC1(C)[C@H]2CC=C(CN3CCC[C@@H]3CO)[C@@H]1 C2; CC1(C)[CH]2CC=C(CN3CCC[CH]3CO)[CH]1C 2; CC1([C@H]2CC=C([C@@H]1C2)CN3CCC[C@@H] 3CO)C; CC1(C2CC=C(C1C2)CN3CCCC3CO)C |
[(2~{R})-1-[[(1~{R},5~{S})-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pyrrolidin-2-yl]methanol |
| 19049 | AXK CHEMBL2431664 ZINC000096284978 |
1 | C20 H17 Cl2 O5 P | InChI=1S/C20H17Cl2O5P/c21 -17-9-8-16(11-18(17)22)19 (23)15-3-1-2-14(10-15)12- 4-6-13(7-5-12)20(24)28(25 ,26)27/h1-11,19-20,23-24H ,(H2,25,26,27)/t19-,20+/m 1/s1; KYNFSOSPDJUFDE-UXHICEINSA-N |
O[CH](c1cccc(c1)c2ccc(cc2)[CH](O)[P](O)( O)=O)c3ccc(Cl)c(Cl)c3; c1cc(cc(c1)[C@H]( c2ccc(c(c2)Cl)Cl)O)c3ccc(cc3)[C@@H](O)P( =O)(O)O; c1cc(cc(c1)C(c2ccc(c(c2)Cl)Cl)O )c3ccc(cc3)C(O)P(=O)(O)O; O[C@H](c1cccc( c1)c2ccc(cc2)[C@@H](O)[P](O)(O)=O)c3ccc( Cl)c(Cl)c3 |
[(~{S})-[4-[3-[(~{R})-(3,4-dichlorophenyl)-oxidanyl-methyl]phenyl]phenyl]-oxidanyl-methyl]phosphonic acid |
| 19050 | AXL DB03658 ZINC000033821208 |
9 | C16 H21 N3 O5 S | InChI=1S/C16H21N3O5S/c1-1 6(2)12(15(23)24)19-14(25- 16)10(7-20)18-13(22)11(17 )8-3-5-9(21)6-4-8/h3-7,10 -12,14,19,21H,17H2,1-2H3, (H,18,22)(H,23,24)/t10-,1 1-,12+,14-/m1/s1; SMLJDSWXGVMNTH-NRWUCQMLSA-N |
CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C @@H](c2ccc(cc2)O)N)C(=O)O)C; CC1(C)S[CH] (N[CH]1C(O)=O)[CH](NC(=O)[CH](N)c2ccc(O) cc2)C=O; O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C) C)C(c2ccc(O)cc2)N; CC1(C(NC(S1)C(C=O)NC( =O)C(c2ccc(cc2)O)N)C(=O)O)C; CC1(C)S[C@@ H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](N)c2c cc(O)cc2)C=O |
2-{1-[2-AMINO-2-(4-HYDROXY-PHENYL)-ACETYLAMINO]-2-OXO-ETHYL}-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID; AMOXICILLIN, bound form |
| 19051 | AXM | 2 | C12 H19 N O2 | InChI=1S/C12H19NO2/c14-11 (13-15)7-12-4-8-1-9(5-12) 3-10(2-8)6-12/h8-10,15H,1 -7H2,(H,13,14)/t8-,9+,10- ,12-; JKZCKUGJZBWOQO-GOCCLTDMSA-N |
O=C(NO)CC13CC2CC(CC(C1)C2)C3; ONC(=O)CC1 2CC3CC(CC(C3)C1)C2; C1C2CC3CC1CC(C2)(C3) CC(=O)NO |
N-hydroxy-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide; Adamantane acetic acid hydroxamate |
| 19052 | AXN CHEMBL4292834 ZINC000015734346 |
2 | C24 H30 N4 O4 S | InChI=1S/C24H30N4O4S/c1-1 6(2)13-17-7-9-18(10-8-17) 33(31,32)25-19-14-21-22(1 5-20(19)28-11-5-6-12-28)2 7(4)24(30)23(29)26(21)3/h 7-10,14-16,25H,5-6,11-13H 2,1-4H3; SSZHAOLXDMZGQV-UHFFFAOYSA-N |
CC(C)Cc1ccc(cc1)[S](=O)(=O)Nc2cc3N(C)C(= O)C(=O)N(C)c3cc2N4CCCC4; CC(C)Cc1ccc(cc1 )S(=O)(=O)Nc2cc3c(cc2N4CCCC4)N(C(=O)C(=O )N3C)C |
~{N}-[1,4-dimethyl-2,3-bis(oxidanylidene)-7-pyrrolidin-1-yl-quinoxalin-6-yl]-4-(2-methylpropyl)benzenesulfonamide |
| 19053 | AXO ZINC000100006104 |
1 | C2 H5 N O | InChI=1S/C2H5NO/c1-2-3-4/ h2,4H,1H3/b3-2+; FZENGILVLUJGJX-NSCUHMNNSA-N |
C/C=N/O; CC=NO; N(/O)=C\C | (1E)-N-hydroxyethanimine; Acetaldoxime |
| 19054 | AXP DB04561 ZINC000005884104 |
2 | C10 H20 N O9 P | InChI=1S/C10H20NO9P/c1-4( 13)11-8-5(14)2-7(21(17,18 )19)20-10(8)9(16)6(15)3-1 2/h5-10,12,14-16H,2-3H2,1 H3,(H,11,13)(H2,17,18,19) /t5-,6+,7-,8+,9+,10+/m0/s 1; QITAGYVZDNZULE-HDBWYCHPSA-N |
O=P(O)(O)C1OC(C(NC(=O)C)C(O)C1)C(O)C(O)C O; CC(=O)NC1C(CC(OC1C(C(CO)O)O)P(=O)(O)O )O; CC(=O)N[C@@H]1[C@H](C[C@@H](O[C@H]1[ C@@H]([C@@H](CO)O)O)P(=O)(O)O)O; CC(=O)N [C@@H]1[C@@H](O)C[C@@H](O[C@H]1[C@H](O)[ C@H](O)CO)[P](O)(O)=O; CC(=O)N[CH]1[CH]( O)C[CH](O[CH]1[CH](O)[CH](O)CO)[P](O)(O) =O |
(1S)-4-acetamido-1,5-anhydro-2,4-dideoxy-1-phosphono-D-glycero-D-galacto-octitol; 4-ACETAMIDO-2,4-DIDEXOY-D-GLYCERO-BETA-D-GALACTO-OCTOPYRANOSYLPHOSPHONIC ACID (AN AXIAL PHOSPHONATE) |
| 19055 | AXQ CHEMBL377149 ZINC000024748886 |
6 | C31 H55 N5 O7 S2 | InChI=1S/C31H55N5O7S2/c1- 9-10-13-32-29(41)25(19(2) 3)36-26(38)20(4)16-24(37) 22-17-44-14-11-12-15-45-1 8-23(35-30(42)43-31(6,7)8 )28(40)33-21(5)27(39)34-2 2/h11-12,19-25,37H,9-10,1 3-18H2,1-8H3,(H,32,41)(H, 33,40)(H,34,39)(H,35,42)( H,36,38)/b12-11+/t20-,21+ ,22+,23+,24+,25+/m1/s1; YFVXRNZNJJXEKV-DYASFXQMSA-N |
CCCCNC(=O)[C@H](C(C)C)NC(=O)[C@H](C)C[C@ @H]([C@@H]1CSC\C=C\CSC[C@@H](C(=O)N[C@H] (C(=O)N1)C)NC(=O)OC(C)(C)C)O; CCCCNC(=O) [C@@H](NC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC /C=C/CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@ H](C)C(=O)N1)C(C)C; CCCCNC(=O)C(C(C)C)NC (=O)C(C)CC(C1CSCC=CCSCC(C(=O)NC(C(=O)N1) C)NC(=O)OC(C)(C)C)O; CCCCNC(=O)[CH](NC(= O)[CH](C)C[CH](O)[CH]1CSCC=CCSC[CH](NC(= O)OC(C)(C)C)C(=O)N[CH](C)C(=O)N1)C(C)C; O=C(NCCCC)C(NC(=O)C(C)CC(O)C1NC(=O)C(NC( =O)C(NC(=O)OC(C)(C)C)CSCC=CCSC1)C)C(C)C |
{(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER |
| 19056 | AXR ZINC000017143134 |
6 | C6 H12 O5 | InChI=1S/C6H12O5/c1-10-6- 5(9)4(8)3(2-7)11-6/h3-9H, 2H2,1H3/t3-,4-,5+,6+/m1/s 1; NALRCAPFICWVAQ-ZXXMMSQZSA-N |
COC1C(C(C(O1)CO)O)O; CO[C@H]1O[C@H](CO)[ C@@H](O)[C@@H]1O; CO[C@@H]1[C@H]([C@@H]( [C@H](O1)CO)O)O; CO[CH]1O[CH](CO)[CH](O) [CH]1O; OC1C(OC(OC)C1O)CO |
methyl alpha-D-arabinofuranoside; 1-O-methyl-alpha-D-arabinofuranoside; methyl alpha-D-arabinoside; methyl D-arabinoside; methyl arabinoside |
| 19057 | AXS ZINC000000357574 |
3 | C12 H16 F N O | InChI=1S/C12H16FNO/c13-11 -5-3-10(4-6-11)8-14-9-12- 2-1-7-15-12/h3-6,12,14H,1 -2,7-9H2/t12-/m1/s1; SLYWRVMUMWKSOX-GFCCVEGCSA-N |
c1cc(ccc1CNC[C@H]2CCCO2)F; c1cc(ccc1CNCC 2CCCO2)F; Fc1ccc(CNC[CH]2CCCO2)cc1; Fc1c cc(CNC[C@H]2CCCO2)cc1 |
1-(4-fluorophenyl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine |
| 19058 | AXT ZINC000100042059 |
18 | C40 H52 O4 | InChI=1S/C40H52O4/c1-27(1 7-13-19-29(3)21-23-33-31( 5)37(43)35(41)25-39(33,7) 8)15-11-12-16-28(2)18-14- 20-30(4)22-24-34-32(6)38( 44)36(42)26-40(34,9)10/h1 1-24,35-36,41-42H,25-26H2 ,1-10H3/b12-11+,17-13+,18 -14+,23-21+,24-22+,27-15+ ,28-16+,29-19+,30-20+/t35 -,36-/m0/s1; MQZIGYBFDRPAKN-UWFIBFSHSA-N |
CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=C C=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O) C)C)C; CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C) C(=O)[CH](O)CC1(C)C)C=CC=C(C)C=CC2=C(C)C (=O)[CH](O)CC2(C)C; CC(=C\C=C\C=C(C)\C=C \C=C(C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C )/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC 2(C)C; O=C2C(=C(\C=C\C(=C\C=C\C(=C\C=C\C =C(\C=C\C=C(\C=C\C1=C(C(=O)C(O)CC1(C)C)C )C)C)C)C)C(C)(C)CC2O)C; CC1=C(C(C[C@@H]( C1=O)O)(C)C)\C=C\C(=C\C=C\C(=C\C=C\C=C(/ C)\C=C\C=C(/C)\C=C\C2=C(C(=O)[C@H](CC2(C )C)O)C)\C)\C |
ASTAXANTHIN; 3,3'-DIHYDROXY-BETA,BETA-CAROTENE-4,4'-DIONE |
| 19059 | AXU CHEMBL4586512 |
2 | C21 H17 N5 O2 | InChI=1S/C21H17N5O2/c1-11 -8-9-15-14(10-11)12(2)19( 28-15)18-16-17(21(27)24-2 3-20(16)22)25-26(18)13-6- 4-3-5-7-13/h3-10H,1-2H3,( H2,22,23)(H,24,27); PTWNXRVSEAJTJH-UHFFFAOYSA-N |
Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c3 4)c5ccccc5; Cc1ccc2c(c1)c(c(o2)c3c4c(nn3 c5ccccc5)C(=O)NN=C4N)C |
4-azanyl-3-(3,5-dimethyl-1-benzofuran-2-yl)-2-phenyl-6~{H}-pyrazolo[3,4-d]pyridazin-7-one |
| 19060 | AXV ZINC000000394716 |
4 | C8 H6 N4 | InChI=1S/C8H6N4/c9-5-10-8 -11-6-3-1-2-4-7(6)12-8/h1 -4H,(H2,10,11,12); NYLIXUBOFQIMGV-UHFFFAOYSA-N |
N#CNc1[nH]c2ccccc2n1; c1ccc2c(c1)[nH]c(n 2)NC#N |
1~{H}-benzimidazol-2-ylcyanamide |
| 19061 | AXW CHEMBL1956738 ZINC000073311288 |
2 | C20 H27 F N4 O | InChI=1S/C20H27FN4O/c1-14 -8-17(25-20(22)9-14)10-16 -12-24-13-19(16)26-7-6-23 -11-15-4-2-3-5-18(15)21/h 2-5,8-9,16,19,23-24H,6-7, 10-13H2,1H3,(H2,22,25)/t1 6-,19+/m0/s1; PMZVISPCVPVOFN-QFBILLFUSA-N |
Fc1ccccc1CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C; Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCc3ccccc3F) c1; Cc1cc(nc(c1)N)CC2CNCC2OCCNCc3ccccc3F ; Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OCCNCc3c cccc3F; Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNC c3ccccc3F)c1 |
6-{[(3S,4S)-4-{2-[(2-fluorobenzyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
| 19062 | AXX CHEMBL379367 DB07398 ZINC000000035547 |
2 | C13 H16 N2 O2 S | InChI=1S/C13H16N2O2S/c14- 11(16)10-8-3-1-2-4-9(8)18 -13(10)15-12(17)7-5-6-7/h 7H,1-6H2,(H2,14,16)(H,15, 17); VATFNEMGBRWLHI-UHFFFAOYSA-N |
O=C(c1c3c(sc1NC(=O)C2CC2)CCCC3)N; NC(=O) c1c(NC(=O)C2CC2)sc3CCCCc13; C1CCc2c(c(c( s2)NC(=O)C3CC3)C(=O)N)C1 |
2-[(CYCLOPROPYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE |
| 19063 | AXY CHEMBL4237252 ZINC000098208681 |
2 | C27 H22 O3 | InChI=1S/C27H22O3/c28-27( 29)26(19-20-11-13-23(14-1 2-20)21-7-3-1-4-8-21)30-2 5-17-15-24(16-18-25)22-9- 5-2-6-10-22/h1-18,26H,19H 2,(H,28,29)/t26-/m0/s1; DGMLYRGMJHVKNC-SANMLTNESA-N |
c1ccc(cc1)c2ccc(cc2)CC(C(=O)O)Oc3ccc(cc3 )c4ccccc4; OC(=O)[CH](Cc1ccc(cc1)c2ccccc 2)Oc3ccc(cc3)c4ccccc4; O=C(O)C(Oc1ccc(cc 1)c2ccccc2)Cc4ccc(c3ccccc3)cc4; c1ccc(cc 1)c2ccc(cc2)C[C@@H](C(=O)O)Oc3ccc(cc3)c4 ccccc4; OC(=O)[C@H](Cc1ccc(cc1)c2ccccc2) Oc3ccc(cc3)c4ccccc4 |
(2S)-3-(biphenyl-4-yl)-2-(biphenyl-4-yloxy)propanoic acid |
| 19064 | AXZ ZINC000103532900 |
1 | C11 H18 N2 O5 S | InChI=1S/C11H18N2O5S/c12- 6-5-8-1-3-9(4-2-8)19(17,1 8)13-10(7-14)11(15)16/h1- 4,10,13-14,17-18H,5-7,12H 2,(H,15,16)/t10-/m0/s1; SQBHFIANGBPIBX-JTQLQIEISA-N |
c1cc(ccc1CCN)S(NC(CO)C(=O)O)(O)O; NCCc1c cc(cc1)[S](O)(O)N[CH](CO)C(O)=O; O=C(O)C (NS(O)(O)c1ccc(cc1)CCN)CO; NCCc1ccc(cc1) [S](O)(O)N[C@@H](CO)C(O)=O; c1cc(ccc1CCN )S(N[C@@H](CO)C(=O)O)(O)O |
2-{[dihydroxy(4-aminoethylphenyl)-{4}-sulfanyl]amino}-3-hydroxypropanoic acid |
| 19065 | AY0 DB08434 ZINC000033821484 |
0 | C12 H14 N O7 P | InChI=1S/C12H14NO7P/c1-13 -11(14)9-8(10(9)12(15)16) 6-2-4-7(5-3-6)20-21(17,18 )19/h2-5,8-10H,1H3,(H,13, 14)(H,15,16)(H2,17,18,19) /t8-,9+,10+/m0/s1; GIIUHKRUTUSHAB-IVZWLZJFSA-N |
CNC(=O)C1C(C1C(=O)O)c2ccc(cc2)OP(=O)(O)O ; CNC(=O)[C@@H]1[C@@H]([C@H]1C(=O)O)c2cc c(cc2)OP(=O)(O)O; CNC(=O)[CH]1[CH]([CH]1 c2ccc(O[P](O)(O)=O)cc2)C(O)=O; O=C(NC)C2 C(c1ccc(OP(=O)(O)O)cc1)C2C(=O)O; CNC(=O) [C@H]1[C@@H]([C@H]1c2ccc(O[P](O)(O)=O)cc 2)C(O)=O |
(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropanecarboxylic acid |
| 19066 | AY1 CHEMBL4287406 ZINC000140308335 |
1 | C27 H38 N2 O9 | InChI=1S/C27H38N2O9/c1-6- 7-8-9-11-19-23(38-25(33)1 5(2)3)17(5)37-27(35)21(16 (4)36-26(19)34)29-24(32)1 8-12-10-13-20(22(18)31)28 -14-30/h10,12-17,19,21,23 ,31H,6-9,11H2,1-5H3,(H,28 ,30)(H,29,32)/t16-,17+,19 -,21+,23+/m1/s1; KHLDVDGEVBRYTL-JABWOZRQSA-N |
CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)c2cc cc(c2O)NC=O)C)OC(=O)C(C)C; CCCCCC[CH]1[C H](OC(=O)C(C)C)[CH](C)OC(=O)[CH](NC(=O)c 2cccc(NC=O)c2O)[CH](C)OC1=O; C(Nc1c(c(cc c1)C(=O)NC2C(OC(C(C(C(=O)OC2C)CCCCCC)OC( =O)C(C)C)C)=O)O)=O; CCCCCC[C@@H]1[C@H]([ C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)c2 cccc(c2O)NC=O)C)OC(=O)C(C)C; CCCCCC[C@@H ]1[C@@H](OC(=O)C(C)C)[C@H](C)OC(=O)[C@@H ](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O |
[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-oxidanyl-phenyl)carbonylamino]-8-hexyl-2,6-dimethyl-4,9-bis(oxidanylidene)-1,5-dioxonan-7-yl] 2-methylpropanoate |
| 19067 | AY2 | 4 | C25 H23 N3 O4 | InChI=1S/C25H23N3O4/c1-4- 31-23-8-7-17(16(2)29)15-2 1(23)18-12-19(22-9-10-28( 3)27-22)14-20(13-18)26-25 (30)24-6-5-11-32-24/h5-15 H,4H2,1-3H3,(H,26,30); JHSSJXJMVDONGC-UHFFFAOYSA-N |
CCOc1ccc(cc1c2cc(cc(c2)NC(=O)c3ccco3)c4c cn(n4)C)C(=O)C; CCOc1ccc(cc1c2cc(NC(=O)c 3occc3)cc(c2)c4ccn(C)n4)C(C)=O |
~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(1-methylpyrazol-3-yl)phenyl]furan-2-carboxamide |
| 19068 | AY3 CHEMBL5421756 ZINC000012600925 |
1 | C16 H11 N O3 | InChI=1S/C16H11NO3/c18-15 -13(12-3-1-2-4-14(12)17-1 5)9-10-5-7-11(8-6-10)16(1 9)20/h1-9H,(H,17,18)(H,19 ,20)/b13-9+; YILTUWKDVMACDH-UKTHLTGXSA-N |
OC(=O)c1ccc(cc1)\C=C2\C(=O)Nc3ccccc23; c 1ccc2c(c1)C(=Cc3ccc(cc3)C(=O)O)C(=O)N2; OC(=O)c1ccc(cc1)C=C2C(=O)Nc3ccccc23; c1c cc2c(c1)/C(=C\c3ccc(cc3)C(=O)O)/C(=O)N2 |
4-[(~{E})-(2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]benzoic acid |
| 19069 | AY4 CHEMBL5863887 ZINC000000140092 |
5 | C9 H6 F2 N2 O | InChI=1S/C9H6F2N2O/c10-5- 3-6(8-1-2-12-13-8)9(14)7( 11)4-5/h1-4,14H,(H,12,13); JUXBDWQXPZSIML-UHFFFAOYSA-N |
c1c[nH]nc1c2cc(cc(c2O)F)F; Oc1c(F)cc(F)c c1c2cc[nH]n2; n2ccc(c1cc(F)cc(c1O)F)n2 |
2,4-bis(fluoranyl)-6-(1~{H}-pyrazol-3-yl)phenol |
| 19070 | AY5 CHEMBL2431665 ZINC000096284977 |
1 | C20 H17 Cl2 O5 P | InChI=1S/C20H17Cl2O5P/c21 -17-9-8-16(11-18(17)22)19 (23)15-3-1-2-14(10-15)12- 4-6-13(7-5-12)20(24)28(25 ,26)27/h1-11,19-20,23-24H ,(H2,25,26,27)/t19-,20-/m 0/s1; KYNFSOSPDJUFDE-PMACEKPBSA-N |
c1cc(cc(c1)[C@@H](c2ccc(c(c2)Cl)Cl)O)c3c cc(cc3)[C@@H](O)P(=O)(O)O; O[CH](c1cccc( c1)c2ccc(cc2)[CH](O)[P](O)(O)=O)c3ccc(Cl )c(Cl)c3; O[C@@H](c1cccc(c1)c2ccc(cc2)[C @@H](O)[P](O)(O)=O)c3ccc(Cl)c(Cl)c3; c1c c(cc(c1)C(c2ccc(c(c2)Cl)Cl)O)c3ccc(cc3)C (O)P(=O)(O)O |
[(~{S})-[4-[3-[(~{S})-(3,4-dichlorophenyl)-oxidanyl-methyl]phenyl]phenyl]-oxidanyl-methyl]phosphonic acid |
| 19071 | AY6 CHEMBL111 DB06155 ZINC000001540228 |
1 | C22 H21 Cl3 N4 O | InChI=1S/C22H21Cl3N4O/c1- 14-20(22(30)27-28-11-3-2- 4-12-28)26-29(19-10-9-17( 24)13-18(19)25)21(14)15-5 -7-16(23)8-6-15/h5-10,13H ,2-4,11-12H2,1H3,(H,27,30 ); JZCPYUJPEARBJL-UHFFFAOYSA-N |
Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(Cl)cc3)C( =O)NN4CCCCC4; Cc1c(n(nc1C(=O)NN2CCCCC2)c 3ccc(cc3Cl)Cl)c4ccc(cc4)Cl; n2(c(c(C)c(C (=O)NN1CCCCC1)n2)c3ccc(cc3)Cl)c4c(Cl)cc( cc4)Cl |
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide; Rimonabant |
| 19072 | AY7 CHEMBL4208229 DB12597 ZINC000150275965 |
3 | C20 H18 Cl F2 N5 O3 | InChI=1S/C20H18ClF2N5O3/c 21-20(22,23)31-15-3-1-13( 2-4-15)26-19(30)12-9-16(1 7-5-7-25-27-17)18(24-10-1 2)28-8-6-14(29)11-28/h1-5 ,7,9-10,14,29H,6,8,11H2,( H,25,27)(H,26,30)/t14-/m1 /s1; VOVZXURTCKPRDQ-CQSZACIVSA-N |
c1cc(ccc1NC(=O)c2cc(c(nc2)N3CCC(C3)O)c4c cn[nH]4)OC(F)(F)Cl; O[C@@H]1CCN(C1)c2ncc (cc2c3[nH]ncc3)C(=O)Nc4ccc(OC(F)(F)Cl)cc 4; O[CH]1CCN(C1)c2ncc(cc2c3[nH]ncc3)C(=O )Nc4ccc(OC(F)(F)Cl)cc4; c1cc(ccc1NC(=O)c 2cc(c(nc2)N3CC[C@H](C3)O)c4ccn[nH]4)OC(F )(F)Cl |
asciminib |
| 19073 | AY8 CHEMBL2431708 ZINC000096284979 |
1 | C19 H21 F2 O4 P | InChI=1S/C19H21F2O4P/c20- 19(21,26(23,24)25)15-9-4- 8-14(12-15)17-11-5-10-16( 18(17)22)13-6-2-1-3-7-13/ h4-5,8-13,22H,1-3,6-7H2,( H2,23,24,25); JUSLBFDSFUTQKT-UHFFFAOYSA-N |
Oc1c(cccc1c2cccc(c2)C(F)(F)[P](O)(O)=O)C 3CCCCC3; c1cc(cc(c1)C(F)(F)P(=O)(O)O)c2c ccc(c2O)C3CCCCC3 |
[[3-(3-cyclohexyl-2-oxidanyl-phenyl)phenyl]-bis(fluoranyl)methyl]phosphonic acid |
| 19074 | AY9 | 2 | C6 H8 O4 | InChI=1S/C6H8O4/c7-2-4-1- 5(8)6(9)3-10-4/h1,4,7-8H, 2-3H2/t4-/m0/s1; XUKJGZOHRVCEJL-BYPYZUCNSA-N |
C1C(=O)C(=CC(O1)CO)O; OC[CH]1OCC(=O)C(=C 1)O; O=C1C(O)=CC(OC1)CO; C1C(=O)C(=C[C@H ](O1)CO)O; OC[C@H]1OCC(=O)C(=C1)O |
Ascopyrone M |
| 19075 | AYA CHEMBL1231115 DB02518 ZINC000000114134 |
9 | C5 H9 N O3 | InChI=1S/C5H9NO3/c1-3(5(8 )9)6-4(2)7/h3H,1-2H3,(H,6 ,7)(H,8,9)/t3-/m0/s1; KTHDTJVBEPMMGL-VKHMYHEASA-N |
CC(C(=O)O)NC(=O)C; C[C@H](NC(C)=O)C(O)=O ; C[CH](NC(C)=O)C(O)=O; C[C@@H](C(=O)O)N C(=O)C; O=C(NC(C(=O)O)C)C |
N-ACETYLALANINE |
| 19076 | AYB ZINC000058626689 |
1 | C20 H32 N7 O10 P | InChI=1S/C20H32N7O10P/c1- 2-7-34-20(31)23-6-4-3-5-1 1(21)19(30)37-38(32,33)35 -8-12-14(28)15(29)18(36-1 2)27-10-26-13-16(22)24-9- 25-17(13)27/h9-12,14-15,1 8,28-29H,2-8,21H2,1H3,(H, 23,31)(H,32,33)(H2,22,24, 25)/t11-,12+,14+,15+,18+/ m0/s1; FNGSPKAFCIGHDI-URQYDQELSA-N |
CCCOC(=O)NCCCC[CH](N)C(=O)O[P](O)(=O)OC[ CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 ; CCCOC(=O)NCCCC[C@H](N)C(=O)O[P@](O)(=O )OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c (N)ncnc23; O=C(OCCC)NCCCCC(N)C(=O)OP(=O) (O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O; CCCO C(=O)NCCCCC(C(=O)OP(=O)(O)OCC1C(C(C(O1)n 2cnc3c2ncnc3N)O)O)N; CCCOC(=O)NCCCC[C@@H ](C(=O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H] ([C@@H](O1)n2cnc3c2ncnc3N)O)O)N |
5'-O-[(S)-({(2S)-2-amino-6-[(propoxycarbonyl)amino]hexanoyl}oxy)(hydroxy)phosphoryl]adenosine; NE-ALLYLOXYCARBONYL-L-LYSINE-5'-ADENOSINE MONOPHOSPHATE |
| 19077 | AYC CHEMBL1231117 ZINC000058626709 |
1 | C8 H13 N O4 | InChI=1S/C8H13NO4/c1-5(9- 6(2)10)7(11)3-4-8(12)13/h 5H,3-4H2,1-2H3,(H,9,10)(H ,12,13)/t5-/m1/s1; QSRUAKBTZTXXLM-RXMQYKEDSA-N |
C[CH](NC(C)=O)C(=O)CCC(O)=O; CC(C(=O)CCC (=O)O)NC(=O)C; C[C@@H](NC(C)=O)C(=O)CCC( O)=O; O=C(C(NC(=O)C)C)CCC(=O)O; C[C@H](C (=O)CCC(=O)O)NC(=O)C |
ALAREMYCIN 2; (5R)-5-ACETAMIDO-4-OXO-HEXANOIC ACID |
| 19078 | AYD ZINC000103532947 |
2 | C11 H20 N4 O7 P2 | InChI=1S/C11H20N4O7P2/c1- 8(13-6-10-7-14-9(2)15-11( 10)12)4-3-5-21-24(19,20)2 2-23(16,17)18/h4,7,13H,3, 5-6H2,1-2H3,(H,19,20)(H2, 12,14,15)(H2,16,17,18)/b8 -4+; DPGNBHAKLFOOJK-XBXARRHUSA-N |
Cc1ncc(c(n1)N)CNC(=CCCOP(=O)(O)OP(=O)(O) O)C; CC(\NCc1cnc(C)nc1N)=C/CCO[P](O)(=O) O[P](O)(O)=O; Cc1ncc(c(n1)N)CN/C(=C/CCO[ P@@](=O)(O)OP(=O)(O)O)/C; CC(NCc1cnc(C)n c1N)=CCCO[P](O)(=O)O[P](O)(O)=O; O=P(O)( O)OP(=O)(O)OCC/C=C(/NCc1cnc(nc1N)C)C |
4-{[(4'-AMINO-2'-METHYLPYRIMIDIN-5'-YL)METHYL]AMINO}PENT-3-ENYL DIPHOSPHATE |
| 19079 | AYE CHEMBL57286 ZINC000017654097 |
91 | C3 H7 N | InChI=1S/C3H7N/c1-2-3-4/h 2H,1,3-4H2; VVJKKWFAADXIJK-UHFFFAOYSA-N |
NCC=C; C=CCN; C=C\CN | prop-2-en-1-amine; ALLYLAMINE |
| 19080 | AYG | 0 | C14 H15 N3 O4 | InChI=1S/C14H15N3O4/c1-8( 15)13-16-11(14(21)17(13)7 -12(19)20)6-9-2-4-10(18)5 -3-9/h2-6,8,18H,7,15H2,1H 3,(H,19,20)/b11-6-/t8-/m0 /s1; UMPNJELZAAOGQG-OITNDJBGSA-N |
C[C@H](N)C1=NC(=C\c2ccc(O)cc2)/C(=O)N1CC (O)=O; O=C1C(\N=C(N1CC(=O)O)C(N)C)=C\c2c cc(O)cc2; CC(C1=NC(=Cc2ccc(cc2)O)C(=O)N1 CC(=O)O)N; C[CH](N)C1=NC(=Cc2ccc(O)cc2)C (=O)N1CC(O)=O; C[C@@H](C1=N/C(=C\c2ccc(c c2)O)/C(=O)N1CC(=O)O)N |
[(4E)-2-[(1S)-1-AMINOETHYL]-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID; PEPTIDE DERIVED CHROMOPHORE |
| 19081 | AYH CHEMBL1093388 ZINC000044460280 |
3 | C29 H47 N3 O4 | InChI=1S/C29H47N3O4/c1-6- 7-16-30-27(35)20(2)17-26( 34)25(18-22-12-9-8-10-13- 22)31-28(36)23-14-11-15-2 4(19-23)29(4,5)32-21(3)33 /h8-10,12-13,20,23-26,34H ,6-7,11,14-19H2,1-5H3,(H, 30,35)(H,31,36)(H,32,33)/ t20-,23-,24+,25+,26+/m1/s 1; NGUMIHCAWWHVPZ-MTKOPPBXSA-N |
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1cccc c1)NC(=O)[C@@H]2CCC[C@@H](C2)C(C)(C)NC(C )=O; CCCCNC(=O)C(C)CC(C(Cc1ccccc1)NC(=O) C2CCCC(C2)C(C)(C)NC(=O)C)O; CCCCNC(=O)[C @H](C)C[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@@ H]2CCC[C@@H](C2)C(C)(C)NC(=O)C)O; CCCCNC (=O)[CH](C)C[CH](O)[CH](Cc1ccccc1)NC(=O) [CH]2CCC[CH](C2)C(C)(C)NC(C)=O |
(1R,3S)-3-[1-(acetylamino)-1-methylethyl]-N-[(1S,2S,4R)-1-benzyl-5-(butylamino)-2-hydroxy-4-methyl-5-oxopentyl]cyclohexanecarboxamide; (1R,3S)-3-(1-Acetylamino-1-methyl-ethyl)-cyclohexanecarboxylic acid ((1S,2S,4R)-1-benzyl-4-butylcarbamoyl-2-hydroxy-pentyl)-amide |
| 19082 | AYI ZINC000044670782 |
2 | C22 H32 N5 O9 P | InChI=1S/C22H32N5O9P/c1-4 -10(2)18(22(32)26-13(19(2 4)29)9-14(23)28)27-21(31) 17-15(16(17)20(30)25-3)11 -5-7-12(8-6-11)36-37(33,3 4)35/h5-8,10,13,15-18H,4, 9H2,1-3H3,(H2,23,28)(H2,2 4,29)(H,25,30)(H,26,32)(H ,27,31)(H2,33,34,35)/t10- ,13-,15-,16+,17+,18-/m0/s 1; TXAWBRUKEBJWOA-LWVFFRLXSA-N |
CC[CH](C)[CH](NC(=O)[CH]1[CH]([CH]1c2ccc (O[P](O)(O)=O)cc2)C(=O)NC)C(=O)N[CH](CC( N)=O)C(N)=O; CCC(C)C(C(=O)NC(CC(=O)N)C(= O)N)NC(=O)C1C(C1C(=O)NC)c2ccc(cc2)OP(=O) (O)O; O=C(NC)C2C(c1ccc(OP(=O)(O)O)cc1)C2 C(=O)NC(C(=O)NC(C(=O)N)CC(=O)N)C(C)CC; C C[C@H](C)[C@H](NC(=O)[C@H]1[C@@H]([C@@H] 1c2ccc(O[P](O)(O)=O)cc2)C(=O)NC)C(=O)N[C @@H](CC(N)=O)C(N)=O; CC[C@H](C)[C@@H](C( =O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)[C@@H]1[ C@H]([C@H]1C(=O)NC)c2ccc(cc2)OP(=O)(O)O |
(1R,2S,3R,1S',1S")Phosphoric acid mono(4-{2-[1-(1,2-dicarbamoylethylcarbamoyl)-3-carbamoylpropylcarbamoyl]-3-methylcarbamoylcyclopropyl}phenyl) ester |
| 19083 | AYJ ZINC000000574499 |
3 | C9 H18 N2 O3 S | InChI=1S/C9H18N2O3S/c1-15 (13,14)11(7-9(10)12)8-5-3 -2-4-6-8/h8H,2-7H2,1H3,(H 2,10,12); QDBVGTMWMXUNPQ-UHFFFAOYSA-N |
C[S](=O)(=O)N(CC(N)=O)C1CCCCC1; CS(=O)(= O)N(CC(=O)N)C1CCCCC1 |
2-[cyclohexyl(methylsulfonyl)amino]ethanamide |
| 19084 | AYK | 1 | C26 H41 N O3 | InChI=1S/C26H41NO3/c1-17( 2)27-24(29)16-26(5,30)23- 13-12-22-19(7-6-14-25(22, 23)4)9-10-20-15-21(28)11- 8-18(20)3/h9-10,17,21-23, 28,30H,3,6-8,11-16H2,1-2, 4-5H3,(H,27,29)/b19-9+,20 -10-/t21-,22-,23-,25-,26- /m0/s1; CSLRSUXCVDRFJS-YDGCZWIRSA-N |
CC(C)NC(=O)C[C@](C)(O)[C@H]1CC[C@H]2/C(C CC[C@]12C)=C/C=C3/C[C@@H](O)CCC3=C; CC(C )NC(=O)CC(C)(C1CCC2C1(CCCC2=CC=C3CC(CCC3 =C)O)C)O; CC(C)NC(=O)C[C](C)(O)[CH]1CC[C H]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C; CC( C)NC(=O)C[C@@](C)([C@H]1CC[C@@H]\2[C@@]1 (CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C)O |
|
| 19085 | AYL ZINC000058660528 |
1 | C19 H24 N5 O8 P | InChI=1S/C19H24N5O8P/c20- 17-14-18(22-9-21-17)24(10 -23-14)19-16(27)15(26)13( 32-19)8-31-33(28,29)30-7- 1-2-11-3-5-12(25)6-4-11/h 3-6,9-10,13,15-16,19,25-2 7H,1-2,7-8H2,(H,28,29)(H2 ,20,21,22)/t13-,15-,16-,1 9-/m1/s1; AWKHKUUJFJBBRQ-NVQRDWNXSA-N |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(= O)OCCCc4ccc(O)cc4)[C@@H](O)[C@H]3O; c1cc (ccc1CCCOP(=O)(O)OCC2C(C(C(O2)n3cnc4c3nc nc4N)O)O)O; c1cc(ccc1CCCO[P@](=O)(O)OC[C @@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4 N)O)O)O; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P ](O)(=O)OCCCc4ccc(O)cc4)[CH](O)[CH]3O; O =P(OCCCc1ccc(O)cc1)(O)OCC4OC(n3cnc2c(ncn c23)N)C(O)C4O |
5'-O-{(S)-hydroxy[3-(4-hydroxyphenyl)propoxy]phosphoryl}adenosine |
| 19086 | AYM CHEMBL297053 DB01865 ZINC000029401008 |
2 | C19 H20 N4 O | InChI=1S/C19H20N4O/c1-22( 19(24)10-8-14-7-9-18(20)2 1-12-14)13-16-11-15-5-3-4 -6-17(15)23(16)2/h3-12H,1 3H2,1-2H3,(H2,20,21)/b10- 8+; AKFPMLBVLWZSQX-CSKARUKUSA-N |
O=C(\C=C\c1ccc(nc1)N)N(C)Cc3cc2ccccc2n3C ; Cn1c2ccccc2cc1CN(C)C(=O)C=Cc3ccc(nc3)N ; Cn1c2ccccc2cc1CN(C)C(=O)\C=C\c3ccc(nc3 )N; CN(Cc1cc2ccccc2n1C)C(=O)C=Cc3ccc(N)n c3; CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c3ccc(N )nc3 |
3-(6-AMINOPYRIDIN-3-YL)-N-METHYL-N-[(1-METHYL-1H-INDOL-2-YL)METHYL]ACRYLAMIDE |
| 19087 | AYN CHEMBL4169491 |
2 | C16 H11 F3 N2 O | InChI=1S/C16H11F3N2O/c17- 16(18,19)11-5-3-6-12(9-11 )21-13-7-2-1-4-10(13)8-14 (21)15(20)22/h1-9H,(H2,20 ,22); IRJUBZXSBPCNAU-UHFFFAOYSA-N |
c1ccc2c(c1)cc(n2c3cccc(c3)C(F)(F)F)C(=O) N; NC(=O)c1cc2ccccc2n1c3cccc(c3)C(F)(F)F |
1-[3-(trifluoromethyl)phenyl]indole-2-carboxamide |
| 19088 | AYO CHEMBL4597168 |
4 | C26 H29 Cl2 N3 O5 | InChI=1S/C26H29Cl2N3O5/c1 -26(2,3)13-17-12-20(30-35 -17)25-23(14-4-5-14)24(31 -36-25)15(6-9-22(33)34)10 -21(32)29-19-8-7-16(27)11 -18(19)28/h7-8,11-12,14-1 5H,4-6,9-10,13H2,1-3H3,(H ,29,32)(H,33,34)/t15-/m0/ s1; DGQSIRLZPGLPLS-HNNXBMFYSA-N |
CC(C)(C)Cc1onc(c1)c2onc([CH](CCC(O)=O)CC (=O)Nc3ccc(Cl)cc3Cl)c2C4CC4; CC(C)(C)Cc1 cc(no1)c2c(c(no2)[C@@H](CCC(=O)O)CC(=O)N c3ccc(cc3Cl)Cl)C4CC4; CC(C)(C)Cc1onc(c1) c2onc([C@@H](CCC(O)=O)CC(=O)Nc3ccc(Cl)cc 3Cl)c2C4CC4; CC(C)(C)Cc1cc(no1)c2c(c(no2 )C(CCC(=O)O)CC(=O)Nc3ccc(cc3Cl)Cl)C4CC4; C(=O)(CC(c2c(c(c1noc(CC(C)(C)C)c1)on2)C 3CC3)CCC(O)=O)Nc4ccc(cc4Cl)Cl |
(4S)-4-[4'-cyclopropyl-5-(2,2-dimethylpropyl)[3,5'-bi-1,2-oxazol]-3'-yl]-6-[(2,4-dichlorophenyl)amino]-6-oxohexanoic acid |
| 19089 | AYQ ZINC000058661078 |
2 | C21 H29 N6 O10 P | InChI=1S/C21H29N6O10P/c1- 25-20(32)16-15(9-2-4-10(5 -3-9)37-38(34,35)36)17(16 )21(33)26-11(6-7-13(22)28 )19(31)27-12(18(24)30)8-1 4(23)29/h2-5,11-12,15-17H ,6-8H2,1H3,(H2,22,28)(H2, 23,29)(H2,24,30)(H,25,32) (H,26,33)(H,27,31)(H2,34, 35,36)/t11-,12-,15-,16+,1 7+/m0/s1; RYXSIJXAOLAGQV-PASATYPHSA-N |
CNC(=O)[C@H]1[C@@H]([C@H]1c2ccc(O[P](O)( O)=O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@ @H](CC(N)=O)C(N)=O; CNC(=O)C1C(C1C(=O)NC (CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)N)c2ccc(c c2)OP(=O)(O)O; O=C(NC)C2C(c1ccc(OP(=O)(O )O)cc1)C2C(=O)NC(C(=O)NC(C(=O)N)CC(=O)N) CCC(=O)N; CNC(=O)[C@@H]1[C@@H]([C@H]1C(= O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N) C(=O)N)c2ccc(cc2)OP(=O)(O)O; CNC(=O)[CH] 1[CH]([CH]1c2ccc(O[P](O)(O)=O)cc2)C(=O)N [CH](CCC(N)=O)C(=O)N[CH](CC(N)=O)C(N)=O |
N~2~-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropyl}carbonyl)-D-glutaminyl-D-aspartamide |
| 19090 | AYR CHEMBL43185 DB12582 ZINC000001529772 |
3 | C17 H19 N O3 | InChI=1S/C17H19NO3/c19-17 (18-10-4-1-5-11-18)7-3-2- 6-14-8-9-15-16(12-14)21-1 3-20-15/h2-3,6-9,12H,1,4- 5,10-11,13H2/b6-2+,7-3+; MXXWOMGUGJBKIW-YPCIICBESA-N |
O=C(/C=C/C=C/c1ccc2OCOc2c1)N3CCCCC3; c1c c2c(cc1/C=C/C=C/C(=O)N3CCCCC3)OCO2; O=C( C=CC=Cc1ccc2OCOc2c1)N3CCCCC3; C(c2ccc1OC Oc1c2)=[C@H]C=[C@H]C(N3CCCCC3)=O; c1cc2c (cc1C=CC=CC(=O)N3CCCCC3)OCO2 |
(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one |
| 19091 | AYS CHEMBL2152572 ZINC000000481300 |
2 | C13 H11 Cl N2 O | InChI=1S/C13H11ClN2O/c14- 9-5-7-10(8-6-9)16-12-4-2- 1-3-11(12)13(15)17/h1-8,1 6H,(H2,15,17); NHAYLAZTTIMSEA-UHFFFAOYSA-N |
NC(=O)c1ccccc1Nc2ccc(Cl)cc2; c1ccc(c(c1) C(=O)N)Nc2ccc(cc2)Cl |
2-[(4-chlorophenyl)amino]benzamide |
| 19092 | AYT CHEMBL2036072 ZINC000084704774 |
1 | C27 H44 O2 | InChI=1S/C27H44O2/c1-19(2 )8-6-17-27(5,29)25-15-14- 24-21(9-7-16-26(24,25)4)1 1-12-22-18-23(28)13-10-20 (22)3/h11-12,19,23-25,28- 29H,3,6-10,13-18H2,1-2,4- 5H3/b21-11+,22-12-/t23-,2 4-,25-,26-,27-/m0/s1; IQEQEOBGZMEDBQ-LBRHRNEPSA-N |
CC(C)CCC[C](C)(O)[CH]1CC[CH]2C(CCC[C]12C )=CC=C3C[CH](O)CCC3=C; CC(C)CCCC(C)(C1CC C2C1(CCCC2=CC=C3CC(CCC3=C)O)C)O; CC(C)CC C[C@@](C)([C@H]1CC[C@@H]\2[C@@]1(CCC/C2= C\C=C/3\C[C@H](CCC3=C)O)C)O; CC(C)CCC[C@ ](C)(O)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C= C3/C[C@@H](O)CCC3=C |
(1~{S},3~{Z})-3-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[(2~{S})-6-methyl-2-oxidanyl-heptan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol |
| 19093 | AYU ZINC000008551979 |
9 | C17 H27 N5 O16 P2 | InChI=1S/C17H27N5O16P2/c1 8-14-7-15(20-3-19-14)22(4 -21-7)16-11(28)8(25)6(35- 16)2-34-39(30,31)38-40(32 ,33)37-17-12(29)9(26)10(2 7)13(36-17)5(24)1-23/h3-6 ,8-13,16-17,23-29H,1-2H2, (H,30,31)(H,32,33)(H2,18, 19,20)/t5-,6+,8+,9-,10-,1 1+,12-,13+,16+,17-/m0/s1; KMSFWBYFWSKGGR-DTBZDYEHSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)COP(=O)(O)OP(=O)(O)O[C@H]4[C@H]([ C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O)O)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]4O)[CH](O)[CH]3O; c1nc(c2 c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O )OC4C(C(C(C(O4)C(CO)O)O)O)O)O)O)N; Nc1nc nc2n(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]4O)[C@@H](O)[C@H]3O |
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3S,4S,5S,6R)-6-[(1S)-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate |
| 19094 | AYV ZINC000000408628 |
13 | C11 H16 N2 O3 | InChI=1S/C11H16N2O3/c1-11 (7-14,8-15)13-10(16)12-9- 5-3-2-4-6-9/h2-6,14-15H,7 -8H2,1H3,(H2,12,13,16); NLGYHTMGWVQQIL-UHFFFAOYSA-N |
CC(CO)(CO)NC(=O)Nc1ccccc1 | 1-[2-methyl-1,3-bis(oxidanyl)propan-2-yl]-3-phenyl-urea |
| 19095 | AYW ZINC000006760790 |
1 | C9 H8 O3 | InChI=1S/C9H8O3/c1-5-2-6( 10)3-8-9(5)7(11)4-12-8/h2 -3,10H,4H2,1H3; JANZWCJQQFVOPT-UHFFFAOYSA-N |
Cc1cc(cc2c1C(=O)CO2)O; Cc1cc(O)cc2OCC(=O )c12 |
4-methyl-6-oxidanyl-1-benzofuran-3-one |
| 19096 | AYX CHEMBL1614844 |
2 | C13 H12 N4 O5 S | InChI=1S/C13H12N4O5S/c14- 23(21,22)12-6-4-9(5-7-12) 15-13(18)16-10-2-1-3-11(8 -10)17(19)20/h1-8H,(H2,14 ,21,22)(H2,15,16,18); MTGVDZIMBQRGPD-UHFFFAOYSA-N |
O=S(=O)(N)c2ccc(NC(=O)Nc1cccc([N+]([O-]) =O)c1)cc2; c1cc(cc(c1)[N+](=O)[O-])NC(=O )Nc2ccc(cc2)S(=O)(=O)N; N[S](=O)(=O)c1cc c(NC(=O)Nc2cccc(c2)[N+]([O-])=O)cc1 |
4-{[(3-nitrophenyl)carbamoyl]amino}benzenesulfonamide |
| 19097 | AYZ CHEMBL4171084 |
2 | C19 H15 F3 N2 O4 | InChI=1S/C19H15F3N2O4/c20 -19(21,22)28-14-6-5-12-9- 16(18(23)27)24(15(12)10-1 4)13-3-1-2-11(8-13)4-7-17 (25)26/h1-3,5-6,8-10H,4,7 H2,(H2,23,27)(H,25,26); YOCROJNDVYFOIL-UHFFFAOYSA-N |
c1cc(cc(c1)n2c3cc(ccc3cc2C(=O)N)OC(F)(F) F)CCC(=O)O; NC(=O)c1cc2ccc(OC(F)(F)F)cc2 n1c3cccc(CCC(O)=O)c3 |
3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]propanoic acid |
| 19098 | AZ0 ZINC000058626712 |
4 | C30 H48 N4 O8 | InChI=1S/C30H48N4O8/c1-8- 41-29(39)25(35)16-26(36)3 4(17-21(6)7)33-28(38)24(1 5-20(4)5)31-27(37)23(14-1 9(2)3)32-30(40)42-18-22-1 2-10-9-11-13-22/h9-13,19- 21,23-25,35H,8,14-18H2,1- 7H3,(H,31,37)(H,32,40)(H, 33,38)/t23-,24-,25-/m0/s1; DDKYUZVIGXLULX-SDHOMARFSA-N |
O=C(OCC)C(O)CC(=O)N(NC(=O)C(NC(=O)C(NC(= O)OCc1ccccc1)CC(C)C)CC(C)C)CC(C)C; CCOC( =O)C(CC(=O)N(CC(C)C)NC(=O)C(CC(C)C)NC(=O )C(CC(C)C)NC(=O)OCc1ccccc1)O; CCOC(=O)[C @H](CC(=O)N(CC(C)C)NC(=O)[C@H](CC(C)C)NC (=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)O; CCO C(=O)[CH](O)CC(=O)N(CC(C)C)NC(=O)[CH](CC (C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1; CCOC(=O)[C@@H](O)CC(=O)N(CC(C)C)NC(=O)[ C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc 1ccccc1 |
ethyl (5S,8S,14S)-14-hydroxy-5,8,11-tris(2-methylpropyl)-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,11-tetraazapentadecan-15-oate |
| 19099 | AZ1 CHEMBL1238 DB00548 ZINC000001531036 |
2 | C9 H16 O4 | InChI=1S/C9H16O4/c10-8(11 )6-4-2-1-3-5-7-9(12)13/h1 -7H2,(H,10,11)(H,12,13); BDJRBEYXGGNYIS-UHFFFAOYSA-N |
C(CCCC(=O)O)CCCC(=O)O; O=C(O)CCCCCCCC(=O )O; OC(=O)CCCCCCCC(O)=O |
AZELAIC ACID |
| 19100 | AZ2 CHEMBL282686 DB06536 ZINC000001550769 |
3 | C20 H24 O7 S | InChI=1S/C20H24O7S/c1-3-2 5-19(20(21)22)14-16-6-8-1 7(9-7-16)26-13-12-15-4-10 -18(11-5-15)27-28(2,23)24 /h4-11,19H,3,12-14H2,1-2H 3,(H,21,22)/t19-/m0/s1; CXGTZJYQWSUFET-IBGZPJMESA-N |
O=S(=O)(Oc1ccc(cc1)CCOc2ccc(cc2)CC(OCC)C (=O)O)C; CCO[CH](Cc1ccc(OCCc2ccc(O[S](C) (=O)=O)cc2)cc1)C(O)=O; CCO[C@@H](Cc1ccc( OCCc2ccc(O[S](C)(=O)=O)cc2)cc1)C(O)=O; C COC(Cc1ccc(cc1)OCCc2ccc(cc2)OS(=O)(=O)C) C(=O)O; CCO[C@@H](Cc1ccc(cc1)OCCc2ccc(cc 2)OS(=O)(=O)C)C(=O)O |
(2S)-2-ETHOXY-3-[4-(2-{4-[(METHYLSULFONYL)OXY]PHENYL}ETHOXY)PHENYL]PROPANOIC ACID; AZ 242 |
| 19101 | AZ3 CHEMBL2206238 |
1 | C21 H28 N4 O2 | InChI=1S/C21H28N4O2/c22-2 0(23)16-6-10-18(11-7-16)2 6-14-4-2-1-3-5-15-27-19-1 2-8-17(9-13-19)21(24)25/h 6-13H,1-5,14-15H2,(H3,22, 23)(H3,24,25); IUJKKCRARYRWFG-UHFFFAOYSA-N |
c1cc(ccc1C(=N)N)OCCCCCCCOc2ccc(cc2)C(=N) N; O(c1ccc(cc1)C(=[N@H])N)CCCCCCCOc2ccc( C(=[N@H])N)cc2; [H]/N=C(/N)\c1ccc(cc1)OC CCCCCCOc2ccc(cc2)/C(=N\[H])/N; NC(=N)c1c cc(OCCCCCCCOc2ccc(cc2)C(N)=N)cc1 |
4,4'-[heptane-1,7-diylbis(oxy)]dibenzenecarboximidamide |
| 19102 | AZ4 ZINC000098208685 |
2 | C19 H23 F4 N7 O5 S | InChI=1S/C19H23F4N7O5S/c2 0-14-7-24-17(25-8-14)2-1- 15(30(32)13-31)11-36(33,3 4)29-5-3-28(4-6-29)18-26- 9-16(10-27-18)35-12-19(21 ,22)23/h7-10,13,15,32H,1- 6,11-12H2/t15-/m0/s1; BEMGDWJRAZUSRP-HNNXBMFYSA-N |
ON(C=O)[CH](CCc1ncc(F)cn1)C[S](=O)(=O)N2 CCN(CC2)c3ncc(OCC(F)(F)F)cn3; ON(C=O)[C@ @H](CCc1ncc(F)cn1)C[S](=O)(=O)N2CCN(CC2) c3ncc(OCC(F)(F)F)cn3; c1c(cnc(n1)N2CCN(C C2)S(=O)(=O)C[C@H](CCc3ncc(cn3)F)N(C=O)O )OCC(F)(F)F; c1c(cnc(n1)N2CCN(CC2)S(=O)( =O)CC(CCc3ncc(cn3)F)N(C=O)O)OCC(F)(F)F; O=S(=O)(N2CCN(c1ncc(OCC(F)(F)F)cn1)CC2)C C(N(O)C=O)CCc3ncc(F)cn3 |
N-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-({4-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperazin-1-yl}sulfonyl)butan-2-yl]-N-hydroxyformamide |
| 19103 | AZ5 CHEMBL1231124 DB12588 ZINC000058631551 |
2 | C14 H14 Cl F N8 | InChI=1S/C14H14ClFN8/c1-7 -3-11(24-23-7)21-13-10(15 )6-19-14(22-13)20-8(2)12- 17-4-9(16)5-18-12/h3-6,8H ,1-2H3,(H3,19,20,21,22,23 ,24)/t8-/m0/s1; PDOQBOJDRPLBQU-QMMMGPOBSA-N |
Cc1cc([nH]n1)Nc2c(cnc(n2)N[C@@H](C)c3ncc (cn3)F)Cl; C[C@H](Nc1ncc(Cl)c(Nc2[nH]nc( C)c2)n1)c3ncc(F)cn3; Fc1cnc(nc1)C(Nc3nc( Nc2cc(nn2)C)c(Cl)cn3)C; Cc1cc([nH]n1)Nc2 c(cnc(n2)NC(C)c3ncc(cn3)F)Cl; C[CH](Nc1n cc(Cl)c(Nc2[nH]nc(C)c2)n1)c3ncc(F)cn3 |
5-CHLORO-N2-[(1S)-1-(5-FLUOROPYRIMIDIN-2-YL)ETHYL]-N4-(5-METHYL-1H-PYRAZOL-3-YL)PYRIMIDINE-2,4-DIAMINE |
| 19104 | AZ6 CHEMBL2409696 ZINC000096273612 |
2 | C21 H23 N7 O5 S | InChI=1S/C21H23N7O5S/c1-2 1(18(29)25-20(30)26-21)14 -34(31,32)28-7-5-27(6-8-2 8)19-23-11-17(12-24-19)33 -13-16-4-2-3-15(9-16)10-2 2/h2-4,9,11-12H,5-8,13-14 H2,1H3,(H2,25,26,29,30)/t 21-/m1/s1; PKCWEIUDUFDFAG-OAQYLSRUSA-N |
C[C@]1(C[S](=O)(=O)N2CCN(CC2)c3ncc(OCc4c ccc(c4)C#N)cn3)NC(=O)NC1=O; CC1(C(=O)NC( =O)N1)CS(=O)(=O)N2CCN(CC2)c3ncc(cn3)OCc4 cccc(c4)C#N; C[C@]1(C(=O)NC(=O)N1)CS(=O) (=O)N2CCN(CC2)c3ncc(cn3)OCc4cccc(c4)C#N; C[C]1(C[S](=O)(=O)N2CCN(CC2)c3ncc(OCc4c ccc(c4)C#N)cn3)NC(=O)NC1=O; O=S(=O)(N3CC N(c2ncc(OCc1cccc(C#N)c1)cn2)CC3)CC4(C(=O )NC(=O)N4)C |
3-[({2-[4-({[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}sulfonyl)piperazin-1-yl]pyrimidin-5-yl}oxy)methyl]benzonitrile |
| 19105 | AZ7 ZINC000072116819 |
2 | C17 H13 Cl3 N2 O2 | InChI=1S/C17H13Cl3N2O2/c1 8-11-3-1-9(2-4-11)10(6-16 (23)24)5-15-21-14-8-12(19 )7-13(20)17(14)22-15/h1-4 ,7-8,10H,5-6H2,(H,21,22)( H,23,24)/t10-/m0/s1; WMLLAHSMFYNLLO-JTQLQIEISA-N |
OC(=O)C[CH](Cc1[nH]c2c(Cl)cc(Cl)cc2n1)c3 ccc(Cl)cc3; c1cc(ccc1[C@@H](Cc2[nH]c3c(n 2)cc(cc3Cl)Cl)CC(=O)O)Cl; c1cc(ccc1C(Cc2 [nH]c3c(n2)cc(cc3Cl)Cl)CC(=O)O)Cl; OC(=O )C[C@H](Cc1[nH]c2c(Cl)cc(Cl)cc2n1)c3ccc( Cl)cc3; Clc1ccc(cc1)C(CC(=O)O)Cc3nc2cc(C l)cc(Cl)c2n3 |
(3S)-3-(4-CHLOROPHENYL)-4-(5,7-DICHLORO-1H-BENZIMIDAZOL-2-YL)BUTANOIC ACID |
| 19106 | AZ8 ZINC000001704493 |
4 | C5 H3 N5 O2 | InChI=1S/C5H3N5O2/c11-4-2 -3(8-5(12)9-4)10-7-1-6-2/ h1H,(H2,8,9,10,11,12); IDJLTUNWTSUIHO-UHFFFAOYSA-N |
c12c(ncnn1)C(=O)NC(=O)N2; O=C1NC(=O)c2nc nnc2N1; c1nc2c(nn1)NC(=O)NC2=O |
pyrimido[5,4-e][1,2,4]triazine-5,7(6H,8H)-dione; 1,6-didemethyltoxoflavin |
| 19107 | AZ9 CHEMBL1703515 ZINC000018272248 |
1 | C6 H5 N5 O2 | InChI=1S/C6H5N5O2/c1-11-5 (12)3-4(9-6(11)13)10-8-2- 7-3/h2H,1H3,(H,9,10,13); ZLLAXLPOOMLVRF-UHFFFAOYSA-N |
CN1C(=O)Nc2nncnc2C1=O; c21nncnc1C(N(C)C( N2)=O)=O; CN1C(=O)c2c(nncn2)NC1=O |
6-methylpyrimido[5,4-e][1,2,4]triazine-5,7(6H,8H)-dione; 1-demethyltoxoflavin |
| 19108 | AZA CHEMBL219341 DB01875 ZINC000018123155 |
196 | C4 H3 N5 O2 | InChI=1S/C4H3N5O2/c10-3-1 -2(8-9-7-1)5-4(11)6-3/h(H 3,5,6,7,8,9,10,11); KVGVQTOQSNJTJI-UHFFFAOYSA-N |
O=C1NC(=O)c2nn[nH]c2N1; c12c([nH]nn1)NC( =O)NC2=O; O=C2Nc1nnnc1C(=O)N2 |
8-AZAXANTHINE |
| 19109 | AZB ZINC000095921003 |
2 | C15 H16 N2 O | InChI=1S/C15H16N2O/c1-11( 2)12-3-5-13(6-4-12)16-17- 14-7-9-15(18)10-8-14/h3-1 1,18H,1-2H3/b17-16+; NQJVTPMZGHHWGR-WUKNDPDISA-N |
CC(C)c1ccc(cc1)N=Nc2ccc(cc2)O; CC(C)c1cc c(cc1)N=Nc2ccc(O)cc2; CC(C)c1ccc(cc1)/N= N/c2ccc(cc2)O; N(=N/c1ccc(O)cc1)\c2ccc(c c2)C(C)C |
4-{(E)-[4-(propan-2-yl)phenyl]diazenyl}phenol |
| 19110 | AZC CHEMBL443455 DB03218 ZINC000005855499 |
1 | C9 H16 N2 O7 | InChI=1S/C9H16N2O7/c1-3(1 3)10-9(17)11-8-7(16)6(15) 5(14)4(2-12)18-8/h4-8,12, 14-16H,2H2,1H3,(H2,10,11, 13,17)/t4-,5-,6+,7-,8-/m1 /s1; UQKBNLXZEGBQAF-JAJWTYFOSA-N |
CC(=O)NC(=O)N[C@H]1[C@@H]([C@H]([C@@H]([ C@H](O1)CO)O)O)O; CC(=O)NC(=O)N[C@@H]1O[ C@H](CO)[C@@H](O)[C@H](O)[C@H]1O; O=C(NC 1OC(C(O)C(O)C1O)CO)NC(=O)C; CC(=O)NC(=O) N[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O; CC( =O)NC(=O)NC1C(C(C(C(O1)CO)O)O)O |
N-(acetylcarbamoyl)-beta-D-glucopyranosylamine; N-ACETYL-N'-BETA-D-GLUCOPYRANOSYL UREA; N-(acetylcarbamoyl)-beta-D-glucosylamine; N-(acetylcarbamoyl)-D-glucosylamine; N-(acetylcarbamoyl)-glucosylamine |
| 19111 | AZD DB04542 ZINC000012504398 |
3 | C10 H15 N5 O10 P2 | InChI=1S/C10H15N5O10P2/c1 -5-3-15(10(17)12-9(5)16)8 -2-6(13-14-11)7(24-8)4-23 -27(21,22)25-26(18,19)20/ h3,6-8H,2,4H2,1H3,(H,21,2 2)(H,12,16,17)(H2,18,19,2 0)/t6-,7+,8+/m0/s1; QOYVAFWJURKBJG-XLPZGREQSA-N |
CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](C O[P@@](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O; O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C (=C1)C)CC2/N=[N+]=[N-]; CC1=CN(C(=O)NC1= O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)O)N=[N+]= [N-]; CC1=CN([CH]2C[CH](N=[N+]=[N-])[CH] (CO[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O 2)CO[P@](=O)(O)OP(=O)(O)O)N=[N+]=[N-] |
3'-AZIDO-3'-DEOXYTHYMIDINE-5'-DIPHOSPHATE |
| 19112 | AZE | 2 | C20 H30 | InChI=1S/C20H30/c1-7-16(2 )10-8-11-17(3)13-14-19-18 (4)12-9-15-20(19,5)6/h7-8 ,10-11,13-14H,9,12,15H2,1 -6H3/b10-8+,14-13+,16-7+, 17-11+; IDMGVRDNZFQORW-JWBAUCAFSA-N |
C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(CCCC1(C)C )C; CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C; CC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C; C/ C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C; C(/C1=C(CCCC1(C)C)C)=C\C(=C\C=C\C(=C\C)C )C |
ALL-TRANS AXEROPHTHENE |
| 19113 | AZF | 2 | 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-UOWFLXDJSA-N |
C1[C@H]([C@@H]([C@H](NN1)CO)O)O; C1C(C(C (NN1)CO)O)O; OC[C@H]1NNC[C@@H](O)[C@@H]1 O; OC1C(NNCC1O)CO; OC[CH]1NNC[CH](O)[CH] 1O |
AZAFAGOMINE |
| 19114 | AZG CHEMBL374107 DB01667 ZINC000096321491 |
9 | C4 H4 N6 O | InChI=1S/C4H4N6O/c5-4-6-2 -1(3(11)7-4)8-10-9-2/h(H4 ,5,6,7,8,9,10,11); LPXQRXLUHJKZIE-UHFFFAOYSA-N |
c12c(nc(nc1O)N)nn[nH]2; n1c(O)c2c(nc1N)n nn2; Nc1nc(O)c2[nH]nnc2n1 |
5-AMINO-1H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-7-OL; 8-AZAGUANINE |
| 19115 | AZH ZINC000098208686 |
0 | C4 H9 N4 O2 | InChI=1S/C4H8N4O2/c5-3(4( 9)10)1-2-7-8-6/h3,6H,1-2, 5H2/p+1/t3-/m0/s1; ZYCQYIKWMNNPJE-VKHMYHEASA-O |
N[C@@H](CCN=[N+]=N)C(O)=O; N[CH](CCN=[N+ ]=N)C(O)=O; C(CN=[N+]=N)C(C(=O)O)N; C(CN =[N+]=N)[C@@H](C(=O)O)N; O=C(O)C(N)CC\N= [N+]=[N@H] |
AZIDOHOMOALANINE |
| 19116 | AZI CHEMBL79455 |
451 | N3 | InChI=1S/N3/c1-3-2/q-1; IVRMZWNICZWHMI-UHFFFAOYSA-N |
[N-]=[N+]=[N-] | AZIDE ION |
| 19117 | AZJ CHEMBL2419490 ZINC000096283078 |
1 | C23 H26 N4 O5 S | InChI=1S/C23H26N4O5S/c1-3 -32-23(29)20-13-19(14-24) 21(25-16(20)2)27-11-9-18( 10-12-27)22(28)26-33(30,3 1)15-17-7-5-4-6-8-17/h4-8 ,13,18H,3,9-12,15H2,1-2H3 ,(H,26,28); NEMHKCNXXRQYRF-UHFFFAOYSA-N |
CCOC(=O)c1cc(c(nc1C)N2CCC(CC2)C(=O)NS(=O )(=O)Cc3ccccc3)C#N; CCOC(=O)c1cc(C#N)c(n c1C)N2CCC(CC2)C(=O)N[S](=O)(=O)Cc3ccccc3 ; O=S(=O)(NC(=O)C2CCN(c1nc(c(C(=O)OCC)cc 1C#N)C)CC2)Cc3ccccc3 |
ethyl 6-{4-[(benzylsulfonyl)carbamoyl]piperidin-1-yl}-5-cyano-2-methylpyridine-3-carboxylate |
| 19118 | AZK ZINC000058631553 |
0 | C6 H14 N4 O | InChI=1S/C6H14N4O/c7-6(5- 11)3-1-2-4-9-10-8/h6,11H, 1-5,7H2/t6-/m0/s1; RZPRHTBHWVNFLM-LURJTMIESA-N |
N[CH](CO)CCCCN=[N+]=[N-]; C(CCN=[N+]=[N- ])CC(CO)N; C(CCN=[N+]=[N-])C[C@@H](CO)N; N[C@H](CO)CCCCN=[N+]=[N-]; [N-]=[N+]=N/ CCCCC(N)CO |
(S)-2-AMINO-6-AZIDOHEXANOIC ACID; EPSILON-AZIDO-LYSINE |
| 19119 | AZL DB07400 ZINC000003870519 |
1 | C21 H33 N5 O4 | InChI=1S/C21H33N5O4/c1-2- 30-21(29)24-17(15-16-9-4- 3-5-10-16)20(28)26-14-8-1 1-18(26)19(27)25-23-13-7- 6-12-22/h3-5,9-10,17-18,2 3H,2,6-8,11-15,22H2,1H3,( H,24,29)(H,25,27)/t17-,18 +/m1/s1; AEHSFPPTWRQOFS-MSOLQXFVSA-N |
CCOC(=O)NC(Cc1ccccc1)C(=O)N2CCCC2C(=O)NN CCCCN; CCOC(=O)N[C@H](Cc1ccccc1)C(=O)N2C CC[C@H]2C(=O)NNCCCCN; CCOC(=O)N[CH](Cc1c cccc1)C(=O)N2CCC[CH]2C(=O)NNCCCCN; O=C(N NCCCCN)C2N(C(=O)C(NC(=O)OCC)Cc1ccccc1)CC C2 |
1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINOBUTYL)HYDRAZINE |
| 19120 | AZM CHEMBL20 DB00819 ZINC000003813042 |
101 | C4 H6 N4 O3 S2 | InChI=1S/C4H6N4O3S2/c1-2( 9)6-3-7-8-4(12-3)13(5,10) 11/h1H3,(H2,5,10,11)(H,6, 7,9); BZKPWHYZMXOIDC-UHFFFAOYSA-N |
CC(=O)Nc1nnc(s1)S(=O)(=O)N; CC(=O)Nc1sc( nn1)[S](N)(=O)=O; O=S(=O)(c1nnc(s1)NC(=O )C)N |
5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE |
| 19121 | AZN CHEMBL1206015 ZINC000003875857 |
20 | C14 H8 O7 S | InChI=1S/C14H8O7S/c15-11- 6-3-1-2-4-7(6)12(16)10-8( 11)5-9(22(19,20)21)13(17) 14(10)18/h1-5,17-18H,(H,1 9,20,21); JKYKXTRKURYNGW-UHFFFAOYSA-N |
Oc1c(O)c(cc2C(=O)c3ccccc3C(=O)c12)[S](O) (=O)=O; c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O) O)O)S(=O)(=O)O; O=S(=O)(O)c3cc2C(=O)c1cc ccc1C(=O)c2c(O)c3O |
ALIZARIN RED |
| 19122 | AZO CHEMBL230001 DB07401 ZINC000013827839 |
8 | C22 H17 N3 O5 | InChI=1S/C22H17N3O5/c1-27 -13-17(22(26)28-2)16-8-4- 6-10-19(16)30-21-11-20(24 -14-25-21)29-18-9-5-3-7-1 5(18)12-23/h3-11,13-14H,1 -2H3/b17-13+; WFDXOXNFNRHQEC-GHRIWEEISA-N |
CO\C=C(/c1ccccc1Oc2cc(ncn2)Oc3ccccc3C#N) \C(=O)OC; COC=C(C(=O)OC)c1ccccc1Oc2cc(Oc 3ccccc3C#N)ncn2; CO\C=C(C(=O)OC)/c1ccccc 1Oc2cc(Oc3ccccc3C#N)ncn2; O=C(OC)\C(=C\O C)c3ccccc3Oc2ncnc(Oc1c(C#N)cccc1)c2; COC =C(c1ccccc1Oc2cc(ncn2)Oc3ccccc3C#N)C(=O) OC |
METHYL (2Z)-2-(2-{[6-(2-CYANOPHENOXY)PYRIMIDIN-4-YL]OXY}PHENYL)-3-METHOXYACRYLATE; AZOXYSTROBIN |
| 19123 | AZP ZINC000024735038 |
4 | C32 H43 N5 O9 | InChI=1S/C32H43N5O9/c1-4- 45-31(43)26(38)19-28(40)3 7(16-15-27(33)39)36-30(42 )25(18-22-11-7-5-8-12-22) 34-29(41)24(17-21(2)3)35- 32(44)46-20-23-13-9-6-10- 14-23/h5-14,21,24-26,38H, 4,15-20H2,1-3H3,(H2,33,39 )(H,34,41)(H,35,44)(H,36, 42)/t24-,25-,26-/m0/s1; IKHWYRGVVLWKMO-GSDHBNRESA-N |
CCOC(=O)[C@H](CC(=O)N(CCC(=O)N)NC(=O)[C@ H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OC c2ccccc2)O; CCOC(=O)[CH](O)CC(=O)N(CCC(N )=O)NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(C )C)NC(=O)OCc2ccccc2; CCOC(=O)[C@@H](O)CC (=O)N(CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC( =O)[C@H](CC(C)C)NC(=O)OCc2ccccc2; O=C(OC C)C(O)CC(=O)N(NC(=O)C(NC(=O)C(NC(=O)OCc1 ccccc1)CC(C)C)Cc2ccccc2)CCC(=O)N; CCOC(= O)C(CC(=O)N(CCC(=O)N)NC(=O)C(Cc1ccccc1)N C(=O)C(CC(C)C)NC(=O)OCc2ccccc2)O |
(5S,8S,14R)-ETHYL 11-(3-AMINO-3-OXOPROPYL)-8-BENZYL-14-HYDROXY-5-ISOBUTYL-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7,10,11-TETRAAZAPENTADECAN-15-OATE |
| 19124 | AZQ ZINC000002019585 |
7 | C16 H20 N4 O2 | InChI=1S/C16H20N4O2/c1-5- 6-11-14(21)19-13-9-10(2)7 -8-12(13)17-16(18(3)4)20( 19)15(11)22/h7-9,11H,5-6H 2,1-4H3/t11-/m0/s1; MPHPHYZQRGLTBO-NSHDSACASA-N |
CCCC1C(=O)N2c3cc(ccc3N=C(N2C1=O)N(C)C)C; CCC[CH]1C(=O)N2N(C1=O)C(=Nc3ccc(C)cc23) N(C)C; CCC[C@H]1C(=O)N2N(C1=O)C(=Nc3ccc( C)cc23)N(C)C |
AZAPROPAZONE |
| 19125 | AZR ZINC000015542371 |
15 | C13 H19 N5 O8 S2 | InChI=1S/C13H19N5O8S2/c1- 6(18-28(23,24)25)7(4-19)1 5-10(20)9(8-5-27-12(14)16 -8)17-26-13(2,3)11(21)22/ h4-7,18H,1-3H3,(H2,14,16) (H,15,20)(H,21,22)(H,23,2 4,25)/b17-9-/t6-,7+/m0/s1; OEVQTUTXOVDNJO-GEEOIBTQSA-N |
C[C@@H]([C@@H](C=O)NC(=O)/C(=N\OC(C)(C)C (=O)O)/c1csc(n1)N)NS(=O)(=O)O; C[CH](N[S ](O)(=O)=O)[CH](NC(=O)C(=NOC(C)(C)C(O)=O )c1csc(N)n1)C=O; O=S(=O)(O)NC(C)C(C=O)NC (=O)C(=N\OC(C(=O)O)(C)C)/c1nc(sc1)N; CC( C(C=O)NC(=O)C(=NOC(C)(C)C(=O)O)c1csc(n1) N)NS(=O)(=O)O; C[C@H](N[S](O)(=O)=O)[C@H ](NC(=O)\C(=N/OC(C)(C)C(O)=O)c1csc(N)n1) C=O |
2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid; AZTREONAM, open form |
| 19126 | AZS CHEMBL1095699 ZINC000003977741 |
5 | C5 H7 N3 O4 | InChI=1S/C5H7N3O4/c6-3(5( 10)11)2-12-4(9)1-8-7/h1,3 H,2,6H2,(H,10,11)/t3-/m0/ s1; MZZGOOYMKKIOOX-VKHMYHEASA-N |
N[CH](COC(=O)C=[N+]=[N-])C(O)=O; C(C(C(= O)O)N)OC(=O)C=[N+]=[N-]; O=C(OCC(N)C(=O) O)\C=[N+]=[N-]; C([C@@H](C(=O)O)N)OC(=O) C=[N+]=[N-]; N[C@@H](COC(=O)C=[N+]=[N-]) C(O)=O |
O-DIAZOACETYL-L-SERINE; ASASERINE |
| 19127 | AZT CHEMBL193952 ZINC000013455082 |
5 | C10 H16 N5 O13 P3 | InChI=1S/C10H16N5O13P3/c1 -5-3-15(10(17)12-9(5)16)8 -2-6(13-14-11)7(26-8)4-25 -30(21,22)28-31(23,24)27- 29(18,19)20/h3,6-8H,2,4H2 ,1H3,(H,21,22)(H,23,24)(H ,12,16,17)(H2,18,19,20)/t 6-,7+,8+/m0/s1; GLWHPRRGGYLLRV-XLPZGREQSA-N |
CC1=CN([CH]2C[CH](N=[N+]=[N-])[CH](CO[P] (O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)N C1=O; CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O )(O)OP(=O)(O)OP(=O)(O)O)N=[N+]=[N-]; CC1 =CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO [P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)N=[N+] =[N-]; CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[ C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O) (O)=O)O2)C(=O)NC1=O; O=P(O)(O)OP(=O)(O)O P(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2\ N=[N+]=[N-] |
3'-AZIDO-3'-DEOXYTHYMIDINE-5'-TRIPHOSPHATE |
| 19128 | AZU CHEMBL3185755 ZINC000095665430 |
1 | C10 H15 N3 O4 S | InChI=1S/C10H15N3O4S/c1-1 0(2,3)5-17-6(14)4-18-8-7( 15)11-9(16)13-12-8/h4-5H2 ,1-3H3,(H2,11,13,15,16); HHKUCSHMOMLQAX-UHFFFAOYSA-N |
CC(C)(C)COC(=O)CSC1=NNC(=O)NC1=O | 2,2-dimethylpropyl 2-[[3,5-bis(oxidanylidene)-2~{H}-1,2,4-triazin-6-yl]sulfanyl]ethanoate |
| 19129 | AZV CHEMBL1614845 ZINC000064746502 |
2 | C26 H31 F3 N4 O4 S | InChI=1S/C26H31F3N4O4S/c1 -14(2)23(26(36)37)32-18-5 -3-15(4-6-18)13-31-24(35) 25-33(7-8-38-25)22(34)11- 17(30)9-16-10-20(28)21(29 )12-19(16)27/h3-6,10,12,1 4,17,23,25,32H,7-9,11,13, 30H2,1-2H3,(H,31,35)(H,36 ,37)/t17-,23-,25-/m1/s1; ZUNWVBNRQTWJFD-WQWSHVPRSA-N |
O=C(NCc1ccc(NC(C(=O)O)C(C)C)cc1)C3SCCN3C (=O)CC(N)Cc2cc(F)c(F)cc2F; CC(C)C(C(=O)O )Nc1ccc(cc1)CNC(=O)C2N(CCS2)C(=O)CC(Cc3c c(c(cc3F)F)F)N; CC(C)[C@H](C(=O)O)Nc1ccc (cc1)CNC(=O)C2N(CCS2)C(=O)C[C@@H](Cc3cc( c(cc3F)F)F)N; CC(C)[CH](Nc1ccc(CNC(=O)[C H]2SCCN2C(=O)C[CH](N)Cc3cc(F)c(F)cc3F)cc 1)C(O)=O; CC(C)[C@@H](Nc1ccc(CNC(=O)[C@H ]2SCCN2C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)cc 1)C(O)=O |
N-(4-{[({(2R)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidin-2-yl}carbonyl)amino]methyl}phenyl)-D-valine |
| 19130 | AZW ZINC000263621126 |
0 | C14 H15 N2 O5 P | InChI=1S/C14H15N2O5P/c17- 9-11-1-5-13(6-2-11)15-16- 14-7-3-12(4-8-14)10-21-22 (18,19)20/h1-8,17H,9-10H2 ,(H2,18,19,20)/b16-15+; VKJQDDQQGBKCEZ-FOCLMDBBSA-N |
P(O)(OCc1ccc(cc1)\N=N\c2ccc(cc2)CO)(O)=O ; c1cc(ccc1CO)/N=N/c2ccc(cc2)COP(=O)(O)O ; OCc1ccc(cc1)N=Nc2ccc(CO[P](O)(O)=O)cc2 ; c1cc(ccc1CO)N=Nc2ccc(cc2)COP(=O)(O)O |
4-{(E)-[4-(hydroxymethyl)phenyl]diazenyl}benzyl dihydrogen phosphate |
| 19131 | AZX CHEMBL1231132 DB07403 ZINC000001547088 |
1 | C19 H18 Cl F3 N2 O5 S | InChI=1S/C19H18ClF3N2O5S/ c1-18(28,19(21,22)23)17(2 7)24-15-9-8-13(10-14(15)2 0)31(29,30)12-6-4-11(5-7- 12)16(26)25(2)3/h4-10,28H ,1-3H3,(H,24,27)/t18-/m1/ s1; DTDZLJHKVNTQGZ-GOSISDBHSA-N |
CN(C)C(=O)c1ccc(cc1)[S](=O)(=O)c2ccc(NC( =O)[C](C)(O)C(F)(F)F)c(Cl)c2; CN(C)C(=O) c1ccc(cc1)[S](=O)(=O)c2ccc(NC(=O)[C@@](C )(O)C(F)(F)F)c(Cl)c2; CC(C(=O)Nc1ccc(cc1 Cl)S(=O)(=O)c2ccc(cc2)C(=O)N(C)C)(C(F)(F )F)O; C[C@@](C(=O)Nc1ccc(cc1Cl)S(=O)(=O) c2ccc(cc2)C(=O)N(C)C)(C(F)(F)F)O; Clc1cc (ccc1NC(=O)C(O)(C)C(F)(F)F)S(=O)(=O)c2cc c(C(=O)N(C)C)cc2 |
4-[(3-CHLORO-4-{[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]AMINO}PHENYL)SULFONYL]-N,N-DIMETHYLBENZAMIDE |
| 19132 | AZY | 1 | C9 H10 N4 O3 | InChI=1S/C9H10N4O3/c10-6( 9(15)16)3-5-1-2-8(14)7(4- 5)12-13-11/h1-2,4,6,14H,3 ,10H2,(H,15,16)/t6-/m0/s1; VGCRDUSYLLNJSS-LURJTMIESA-N |
c1cc(c(cc1CC(C(=O)O)N)N=[N+]=[N-])O; N[C H](Cc1ccc(O)c(c1)N=[N+]=[N-])C(O)=O; O=C (O)C(N)Cc1ccc(O)c(\N=[N+]=[N-])c1; c1cc( c(cc1C[C@@H](C(=O)O)N)N=[N+]=[N-])O; N[C @@H](Cc1ccc(O)c(c1)N=[N+]=[N-])C(O)=O |
3-AZIDO-L-TYROSINE |
| 19133 | AZZ CHEMBL129 DB00495 ZINC000003779042 |
9 | C10 H13 N5 O4 | InChI=1S/C10H13N5O4/c1-5- 3-15(10(18)12-9(5)17)8-2- 6(13-14-11)7(4-16)19-8/h3 ,6-8,16H,2,4H2,1H3,(H,12, 17,18)/t6-,7+,8+/m0/s1; HBOMLICNUCNMMY-XLPZGREQSA-N |
O=C1NC(=O)N(C=C1C)C2OC(C(\N=[N+]=[N-])C2 )CO; CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@ H](O2)CO)N=[N+]=[N-]; CC1=CN([CH]2C[CH]( N=[N+]=[N-])[CH](CO)O2)C(=O)NC1=O; CC1=C N(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-]; C C1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO )O2)C(=O)NC1=O |
3'-azido-3'-deoxythymidine; Azidothymidine; Zidovudine |
| 19134 | B00 CHEMBL2169926 ZINC000095553844 |
1 | C14 H15 N3 O | InChI=1S/C14H15N3O/c1-17- 13(18)8-12(16-14(17)15)11 -7-10(11)9-5-3-2-4-6-9/h2 -6,8,10-11H,7H2,1H3,(H2,1 5,16)/t10-,11-/m0/s1; VTVXXFGROBMFAL-QWRGUYRKSA-N |
CN1C(=NC(=CC1=O)[CH]2C[CH]2c3ccccc3)N; C N1C(=O)C=C(N=C1N)C2CC2c3ccccc3; CN1C(=O) C=C(N=C1N)[C@H]2C[C@H]2c3ccccc3; CN1C(=N C(=CC1=O)[C@H]2C[C@H]2c3ccccc3)N; O=C1C= C(N=C(N)N1C)C3CC3c2ccccc2 |
2-amino-3-methyl-6-[(1S,2R)-2-phenylcyclopropyl]pyrimidin-4(3H)-one |
| 19135 | B01 ZINC000095920843 |
1 | C20 H23 Cl N4 O2 | InChI=1S/C20H23ClN4O2/c21 -15-8-9-23-16(12-15)13-24 -19(26)18-7-4-10-25(18)20 (27)17(22)11-14-5-2-1-3-6 -14/h1-3,5-6,8-9,12,17-18 H,4,7,10-11,13,22H2,(H,24 ,26)/t17-,18+/m1/s1; HLPBLACQLHRYRL-MSOLQXFVSA-N |
N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3 cc(Cl)ccn3; c1ccc(cc1)CC(C(=O)N2CCCC2C(= O)NCc3cc(ccn3)Cl)N; N[C@H](Cc1ccccc1)C(= O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccn3; O=C(NC c1nccc(Cl)c1)C3N(C(=O)C(N)Cc2ccccc2)CCC3 ; c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O) NCc3cc(ccn3)Cl)N |
D-phenylalanyl-N-[(4-chloropyridin-2-yl)methyl]-L-prolinamide |
| 19136 | B02 CHEMBL2169939 ZINC000095553010 |
1 | C21 H21 N3 O | InChI=1S/C21H21N3O/c1-13- 4-3-5-16(10-13)14-6-8-15( 9-7-14)17-11-18(17)19-12- 20(25)24(2)21(22)23-19/h3 -10,12,17-18H,11H2,1-2H3, (H2,22,23)/t17-,18-/m0/s1; STUBOTPNCNDBOA-ROUUACIJSA-N |
Cc1cccc(c1)c2ccc(cc2)[C@@H]3C[C@@H]3C4=C C(=O)N(C(=N4)N)C; Cc1cccc(c1)c2ccc(cc2)C 3CC3C4=CC(=O)N(C(=N4)N)C; CN1C(=NC(=CC1= O)[CH]2C[CH]2c3ccc(cc3)c4cccc(C)c4)N; CN 1C(=NC(=CC1=O)[C@H]2C[C@H]2c3ccc(cc3)c4c ccc(C)c4)N; O=C1C=C(N=C(N)N1C)C4CC4c3ccc (c2cccc(c2)C)cc3 |
2-amino-3-methyl-6-[(1S,2R)-2-(3'-methylbiphenyl-4-yl)cyclopropyl]pyrimidin-4(3H)-one |
| 19137 | B03 ZINC000098208687 |
1 | C20 H24 N4 O2 | InChI=1S/C20H24N4O2/c21-1 7(13-15-7-2-1-3-8-15)20(2 6)24-12-6-10-18(24)19(25) 23-14-16-9-4-5-11-22-16/h 1-5,7-9,11,17-18H,6,10,12 -14,21H2,(H,23,25)/t17-,1 8+/m1/s1; BUZZZPBDSHVEFR-MSOLQXFVSA-N |
O=C(NCc1ncccc1)C3N(C(=O)C(N)Cc2ccccc2)CC C3; c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3cc ccn3)N; N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C (=O)NCc3ccccn3; c1ccc(cc1)C[C@H](C(=O)N2 CCC[C@H]2C(=O)NCc3ccccn3)N; N[C@H](Cc1cc ccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccccn3 |
D-phenylalanyl-N-(pyridin-2-ylmethyl)-L-prolinamide |
| 19138 | B04 ZINC000098208688 |
1 | C21 H27 N4 O2 | InChI=1S/C21H26N4O2/c1-24 -12-6-5-10-17(24)15-23-20 (26)19-11-7-13-25(19)21(2 7)18(22)14-16-8-3-2-4-9-1 6/h2-6,8-10,12,18-19H,7,1 1,13-15,22H2,1H3/p+1/t18- ,19+/m1/s1; GWFYERFSYVJQNW-MOPGFXCFSA-O |
C[n+]1ccccc1CNC(=O)[C@@H]2CCCN2C(=O)[C@H ](N)Cc3ccccc3; C[n+]1ccccc1CNC(=O)C2CCCN 2C(=O)C(Cc3ccccc3)N; C[n+]1ccccc1CNC(=O) [C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N; O=C (NCc1[n+](cccc1)C)C3N(C(=O)C(N)Cc2ccccc2 )CCC3; C[n+]1ccccc1CNC(=O)[CH]2CCCN2C(=O )[CH](N)Cc3ccccc3 |
D-phenylalanyl-N-[(1-methylpyridinium-2-yl)methyl]-L-prolinamide |
| 19139 | B05 | 1 | C20 H16 N2 O4 | InChI=1S/C20H16N2O4/c23-2 0(16-9-6-10-17(13-16)22(2 4)25)21-18-11-4-5-12-19(1 8)26-14-15-7-2-1-3-8-15/h 1-13H,14H2,(H,21,23); LWRSEQLBQHKFTL-UHFFFAOYSA-N |
[O-][N+](=O)c1cccc(c1)C(=O)Nc2ccccc2OCc3 ccccc3; O=[N+]([O-])c3cc(C(=O)Nc1c(cccc1 )OCc2ccccc2)ccc3; c1ccc(cc1)COc2ccccc2NC (=O)c3cccc(c3)[N+](=O)[O-] |
N-[2-(benzyloxy)phenyl]-3-nitrobenzamide |
| 19140 | B06 ZINC000001304677 |
1 | C16 H10 F3 N O3 | InChI=1S/C16H10F3NO3/c17- 16(18,19)10-4-2-5-11(7-10 )20-8-9-3-1-6-12(15(22)23 )13(9)14(20)21/h1-7H,8H2, (H,22,23); UXSWDXQOTCKQJK-UHFFFAOYSA-N |
c1cc(cc(c1)N2Cc3cccc(c3C2=O)C(=O)O)C(F)( F)F; OC(=O)c1cccc2CN(C(=O)c12)c3cccc(c3) C(F)(F)F |
3-oxidanylidene-2-[3-(trifluoromethyl)phenyl]-1~{H}-isoindole-4-carboxylic acid |
| 19141 | B07 CHEMBL2035284 |
4 | C10 H14 B N O5 | InChI=1S/C10H14BNO5/c1-16 -7-4-3-5-8(17-2)9(7)10(13 )12-6-11(14)15/h3-5,14-15 H,6H2,1-2H3,(H,12,13); SXURQNHWSSEFLG-UHFFFAOYSA-N |
O=C(c1c(OC)cccc1OC)NCB(O)O; COc1cccc(OC) c1C(=O)NCB(O)O; B(CNC(=O)c1c(cccc1OC)OC) (O)O |
2,6 DIMETHOXYBENZAMIDOBORONIC ACID |
| 19142 | B08 CHEMBL213490 DB07404 ZINC000016051959 |
5 | C20 H20 O7 P2 | InChI=1S/C20H20O7P2/c21-2 0(28(22,23)24,29(25,26)27 )14-15-6-4-9-17(12-15)19- 11-5-10-18(13-19)16-7-2-1 -3-8-16/h1-13,21H,14H2,(H 2,22,23,24)(H2,25,26,27); YXQQNSYZOQHKHD-UHFFFAOYSA-N |
OC(Cc1cccc(c1)c2cccc(c2)c3ccccc3)([P](O) (O)=O)[P](O)(O)=O; c1ccc(cc1)c2cccc(c2)c 3cccc(c3)CC(O)(P(=O)(O)O)P(=O)(O)O; O=P( O)(O)C(O)(P(=O)(O)O)Cc1cccc(c1)c3cccc(c2 ccccc2)c3 |
(1-HYDROXY-1-PHOSPHONO-2-[1,1'; 3',1'']TERPHENYL-3-YL-ETHYL)-PHOSPHONIC ACID; [1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YL)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID) |
| 19143 | B09 ZINC000001704264 |
2 | C7 H9 N O3 S | InChI=1S/C7H9NO3S/c1-11-8 -12(9,10)7-5-3-2-4-6-7/h2 -6,8H,1H3; ARFKGONNPZNFOM-UHFFFAOYSA-N |
CONS(=O)(=O)c1ccccc1; CON[S](=O)(=O)c1cc ccc1; O=S(=O)(NOC)c1ccccc1 |
N-methoxybenzenesulfonamide |
| 19144 | B0A CHEMBL1460867 ZINC000000357470 |
2 | C14 H19 N O2 | InChI=1S/C14H19NO2/c16-14 (15-12-7-3-1-4-8-12)11-17 -13-9-5-2-6-10-13/h2,5-6, 9-10,12H,1,3-4,7-8,11H2,( H,15,16); CQWWLWGATIFQLU-UHFFFAOYSA-N |
c1ccc(cc1)OCC(=O)NC2CCCCC2; O=C(COc1cccc c1)NC2CCCCC2 |
~{N}-cyclohexyl-2-phenoxy-ethanamide |
| 19145 | B0B | 1 | C27 H42 O2 | InChI=1S/C27H42O2/c1-19(2 )8-6-17-27(5,29)25-15-14- 24-21(9-7-16-26(24,25)4)1 1-12-22-18-23(28)13-10-20 (22)3/h8,11-12,23-25,28-2 9H,3,6-7,9-10,13-18H2,1-2 ,4-5H3/b21-11+,22-12-/t23 -,24-,25-,26-,27-/m0/s1; LZELNYSXHKHQKY-LBRHRNEPSA-N |
CC(=CCC[C@@](C)([C@H]1CC[C@@H]\2[C@@]1(C CC/C2=C\C=C/3\C[C@H](CCC3=C)O)C)O)C; CC( =CCCC(C)(C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O )C)O)C; CC(C)=CCC[C@](C)(O)[C@H]1CC[C@H] 2/C(CCC[C@]12C)=C/C=C3/C[C@@H](O)CCC3=C; CC(C)=CCC[C](C)(O)[CH]1CC[CH]2C(CCC[C]1 2C)=CC=C3C[CH](O)CCC3=C |
|
| 19146 | B0C CHEMBL4462192 |
1 | C24 H35 N5 O3 | InChI=1S/C24H35N5O3/c1-5- 14-32-21-9-8-17(25-22(30) 16-29-12-10-28(4)11-13-29 )15-19(21)23-26-20(7-3)18 (6-2)24(31)27-23/h8-9,15H ,5-7,10-14,16H2,1-4H3,(H, 25,30)(H,26,27,31); PIOIVHHIGWTEJQ-UHFFFAOYSA-N |
CCCOc1ccc(NC(=O)CN2CCN(C)CC2)cc1C3=NC(=C (CC)C(=O)N3)CC; CCCOc1ccc(cc1C2=NC(=C(C( =O)N2)CC)CC)NC(=O)CN3CCN(CC3)C; N1(CCN(C )CC1)CC(Nc2ccc(c(c2)C3=NC(CC)=C(CC)C(N3) =O)OCCC)=O |
N-[3-(4,5-diethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-4-propoxyphenyl]-2-(4-methylpiperazin-1-yl)acetamide |
| 19147 | B0D | 5 | C6 H10 F2 O5 | InChI=1S/C6H10F2O5/c7-5-3 (11)2(10)4(12)6(8,1-9)13- 5/h2-5,9-12H,1H2/t2-,3-,4 +,5+,6+/m1/s1; MGHYRMVVRYCAON-PQMKYFCFSA-N |
C(C1(C(C(C(C(O1)F)O)O)O)F)O; FC1OC(F)(C( O)C(O)C1O)CO; C([C@]1([C@H]([C@@H]([C@H] ([C@H](O1)F)O)O)O)F)O; OC[C@]1(F)O[C@H]( F)[C@H](O)[C@@H](O)[C@@H]1O; OC[C]1(F)O[ CH](F)[CH](O)[CH](O)[CH]1O |
(2R,3S,4R,5R,6R)-2,6-difluoro-2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol |
| 19148 | B0E CHEMBL4472996 ZINC000005731721 |
1 | C13 H8 O4 | InChI=1S/C13H8O4/c14-7-5- 10(15)12-8-3-1-2-4-9(8)13 (16)17-11(12)6-7/h1-6,14- 15H; VLXAGAKGJMXVQF-UHFFFAOYSA-N |
Oc1cc(O)c2c(OC(=O)c3ccccc23)c1; c1ccc2c( c1)-c3c(cc(cc3OC2=O)O)O |
1,3-bis(oxidanyl)benzo[c]chromen-6-one |
| 19149 | B0F | 2 | C45 H56 N6 O8 S2 | InChI=1S/C45H56N6O8S2/c1- 25-18-29(46-35(53)17-11-1 0-16-34-38-32(23-60-34)48 -44(58)50-38)19-26(2)40(2 5)59-22-36(54)47-31(20-27 -12-6-5-7-13-27)39(55)43( 57)51-24-61-45(3,4)41(51) 42(56)49-37-30-15-9-8-14- 28(30)21-33(37)52/h5-9,12 -15,18-19,31-34,37-39,41, 52,55H,10-11,16-17,20-24H 2,1-4H3,(H,46,53)(H,47,54 )(H,49,56)(H2,48,50,58)/t 31-,32-,33+,34-,37-,38-,3 9-,41+/m0/s1; FGRIDPZSJUPACI-SOOZJBRBSA-N |
Cc1cc(cc(c1OCC(=O)NC(Cc2ccccc2)C(C(=O)N3 CSC(C3C(=O)NC4c5ccccc5CC4O)(C)C)O)C)NC(= O)CCCCC6C7C(CS6)NC(=O)N7; Cc1cc(NC(=O)CC CC[CH]2SC[CH]3NC(=O)N[CH]23)cc(C)c1OCC(= O)N[CH](Cc4ccccc4)[CH](O)C(=O)N5CSC(C)(C )[CH]5C(=O)N[CH]6[CH](O)Cc7ccccc67; Cc1c c(cc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](C (=O)N3CSC([C@H]3C(=O)N[C@H]4c5ccccc5C[C@ H]4O)(C)C)O)C)NC(=O)CCCC[C@H]6[C@@H]7[C@ H](CS6)NC(=O)N7; Cc1cc(NC(=O)CCCC[C@@H]2 SC[C@@H]3NC(=O)N[C@H]23)cc(C)c1OCC(=O)N[ C@@H](Cc4ccccc4)[C@H](O)C(=O)N5CSC(C)(C) [C@H]5C(=O)N[C@@H]6[C@H](O)Cc7ccccc67 |
(4R)-3-[(2S,3S)-3-[2-[4-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide |
| 19150 | B0G ZINC000000161960 |
2 | C13 H17 N O3 | InChI=1S/C13H17NO3/c15-12 -6-8-14(9-7-12)13(16)17-1 0-11-4-2-1-3-5-11/h1-5,12 ,15H,6-10H2; JKIUUDJOCYHIGY-UHFFFAOYSA-N |
c1ccc(cc1)COC(=O)N2CCC(CC2)O; OC1CCN(CC1 )C(=O)OCc2ccccc2 |
(phenylmethyl) 4-oxidanylpiperidine-1-carboxylate |
| 19151 | B0H ZINC000073029452 |
5 | C17 H24 N4 O2 S | InChI=1S/C17H24N4O2S/c1-1 0-5-11(2)7-21(6-10)8-14-9 -24-17(19-14)20-16(22)15- 12(3)18-13(4)23-15/h9-11H ,5-8H2,1-4H3,(H,19,20,22) /t10-,11+; CNBKQIUIQRBCJT-PHIMTYICSA-N |
Cc1c(oc(n1)C)C(=O)Nc2nc(cs2)CN3CC(CC(C3) C)C; C[C@H]1C[C@@H](C)CN(C1)Cc2csc(NC(=O )c3oc(C)nc3C)n2; Cc1c(oc(n1)C)C(=O)Nc2nc (cs2)CN3C[C@@H](C[C@@H](C3)C)C; C[CH]1C[ CH](C)CN(C1)Cc2csc(NC(=O)c3oc(C)nc3C)n2 |
~{N}-[4-[[(3~{S},5~{R})-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide |
| 19152 | B0I ZINC000001689951 |
0 | C14 H14 | InChI=1S/C14H14/c1-11-5-3 -7-13(9-11)14-8-4-6-12(2) 10-14/h3-10H,1-2H3; GVEDOIATHPCYGS-UHFFFAOYSA-N |
Cc1cccc(c1)c2cccc(C)c2; Cc2cc(c1cc(C)ccc 1)ccc2; Cc1cccc(c1)c2cccc(c2)C |
3,3'-dimethyl-1,1'-biphenyl |
| 19153 | B0J ZINC000000210034 |
1 | C14 H21 N O2 | InChI=1S/C14H21NO2/c1-14( 2)9-12(7-8-17-14)15-10-11 -3-5-13(16)6-4-11/h3-6,12 ,15-16H,7-10H2,1-2H3/t12- /m0/s1; PVWMKLSLRANGDD-LBPRGKRZSA-N |
CC1(C[C@H](CCO1)NCc2ccc(cc2)O)C; CC1(CC( CCO1)NCc2ccc(cc2)O)C; CC1(C)C[C@H](CCO1) NCc2ccc(O)cc2; CC1(C)C[CH](CCO1)NCc2ccc( O)cc2 |
4-[[[(4~{S})-2,2-dimethyloxan-4-yl]amino]methyl]phenol |
| 19154 | B0K | 3 | C10 H9 Br4 N3 | InChI=1S/C10H9Br4N3/c11-5 -6(12)8(14)10-9(7(5)13)16 -4-17(10)3-1-2-15/h4H,1-3 ,15H2; ZSGVCOITZQLDSD-UHFFFAOYSA-N |
c1nc2c(n1CCCN)c(c(c(c2Br)Br)Br)Br; NCCCn 1cnc2c(Br)c(Br)c(Br)c(Br)c12 |
3-[4,5,6,7-tetrakis(bromanyl)benzimidazol-1-yl]propan-1-amine |
| 19155 | B0L | 4 | C22 H25 N O3 | InChI=1S/C22H25NO3/c1-3-4 -5-6-7-9-12-16(2)20(24)19 -21(25)18(15-23-22(19)26) 17-13-10-8-11-14-17/h3-6, 8,10-11,13-16H,7,9,12H2,1 -2H3,(H2,23,25,26)/b4-3+, 6-5+/t16-/m0/s1; YJRUCHHILBSMDC-GGXDDXSJSA-N |
C/C=C/C=C/CCC[C@H](C)C(=O)C1=C(C(=CNC1=O )c2ccccc2)O; CC=CC=CCCCC(C)C(=O)C1=C(C(= CNC1=O)c2ccccc2)O; CC=CC=CCCC[CH](C)C(=O )C1=C(O)C(=CNC1=O)c2ccccc2; C/C=C/C=C/CC C[C@H](C)C(=O)C1=C(O)C(=CNC1=O)c2ccccc2; c1ccccc1C=2C(=C(C(C(C)CCCC=[C@H]C=[C@H] C)=O)C(=O)NC=2)O |
4-hydroxy-3-[(2S,6E,8E)-2-methyldeca-6,8-dienoyl]-5-phenylpyridin-2(1H)-one |
| 19156 | B0M ZINC000001501734 |
3 | C14 H17 N3 O | InChI=1S/C14H17N3O/c1-16- 6-8-17(9-7-16)14(18)12-3- 2-11-4-5-15-13(11)10-12/h 2-5,10,15H,6-9H2,1H3; RQGONLHJHLGBII-UHFFFAOYSA-N |
CN1CCN(CC1)C(=O)c2ccc3cc[nH]c3c2 | 1~{H}-indol-6-yl-(4-methylpiperazin-1-yl)methanone |
| 19157 | B0N | 1 | C15 H15 N3 O | InChI=1S/C15H15N3O/c1-18- 15-9-12(5-6-14(15)16-17-1 8)7-11-3-2-4-13(8-11)10-1 9/h2-6,8-9,19H,7,10H2,1H3; CSSCVBUYJAGWCZ-UHFFFAOYSA-N |
Cn1nnc2ccc(Cc3cccc(CO)c3)cc12; Cn1c2cc(c cc2nn1)Cc3cccc(c3)CO |
[3-[(3-methylbenzotriazol-5-yl)methyl]phenyl]methanol |
| 19158 | B0O | 2 | C22 H25 N O2 | InChI=1S/C22H25NO2/c1-3-8 -18-16-12-7-9-14(2)19(16) 20-21(25-18)17(13-23-22(2 0)24)15-10-5-4-6-11-15/h3 -6,8,10-11,13-14,16,18-19 H,7,9,12H2,1-2H3,(H,23,24 )/b8-3+/t14-,16+,18+,19+/ m0/s1; ZBTREMSWPKVXFU-GQECYKNHSA-N |
C2(=O)C=1C4C(C(\C=C\C)OC=1C(=CN2)c3ccccc 3)CCCC4C; CC=CC1C2CCCC(C2C3=C(O1)C(=CNC3 =O)c4ccccc4)C; C/C=C/[C@@H]1[C@H]2CCC[C@ @H]([C@H]2C3=C(O1)C(=CNC3=O)c4ccccc4)C; CC=C[CH]1OC2=C([CH]3[CH](C)CCC[CH]13)C(= O)NC=C2c4ccccc4; C/C=C/[C@H]1OC2=C([C@@H ]3[C@@H](C)CCC[C@H]13)C(=O)NC=C2c4ccccc4 |
(6R,6aS,10S,10aR)-10-methyl-4-phenyl-6-[(1E)-prop-1-en-1-yl]-2,6,6a,7,8,9,10,10a-octahydro-1H-[2]benzopyrano[4,3-c]pyridin-1-one |
| 19159 | B0Q | 5 | C18 H16 N6 O | InChI=1S/C18H16N6O/c1-23- 16-11-14(7-8-15(16)21-22- 23)20-18(25)17-19-9-10-24 (17)12-13-5-3-2-4-6-13/h2 -11H,12H2,1H3,(H,20,25); KXKQPHQDIFTLEB-UHFFFAOYSA-N |
Cn1nnc2ccc(NC(=O)c3nccn3Cc4ccccc4)cc12; Cn1c2cc(ccc2nn1)NC(=O)c3nccn3Cc4ccccc4 |
~{N}-(3-methylbenzotriazol-5-yl)-1-(phenylmethyl)imidazole-2-carboxamide |
| 19160 | B0R CHEMBL1822067 |
2 | C17 H17 F2 N5 O4 S | InChI=1S/C17H17F2N5O4S/c1 -3-6-29(26,27)24-12-5-4-1 1(18)13(14(12)19)16(25)21 -9-7-10-15(20-8-9)22-23-1 7(10)28-2/h4-5,7-8,24H,3, 6H2,1-2H3,(H,21,25)(H,20, 22,23); PFHJLTOLXWXCJH-UHFFFAOYSA-N |
O=S(=O)(Nc1ccc(F)c(c1F)C(=O)Nc2cc3c(OC)n nc3nc2)CCC; CCCS(=O)(=O)Nc1ccc(c(c1F)C(= O)Nc2cc3c([nH]nc3nc2)OC)F; CCC[S](=O)(=O )Nc1ccc(F)c(C(=O)Nc2cnc3n[nH]c(OC)c3c2)c 1F |
2,6-difluoro-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-[(propylsulfonyl)amino]benzamide |
| 19161 | B0S CHEMBL1966359 |
1 | C13 H29 B O2 | InChI=1S/C13H29BO2/c1-2-3 -4-5-6-7-8-9-10-11-12-13- 14(15)16/h15-16H,2-13H2,1 H3; IBKXABQGVIIFFS-UHFFFAOYSA-N |
B(CCCCCCCCCCCCC)(O)O; OB(O)CCCCCCCCCCCCC ; CCCCCCCCCCCCCB(O)O |
tridecylboronic acid |
| 19162 | B0T ZINC000095921033 |
4 | C26 H32 N2 O7 | InChI=1S/C26H32N2O7/c1-4- 16(2)27-25(31)20-8-6-5-7- 17(20)13-28(3)14-18-9-11- 21-24(23(18)26(32)33)34-1 5-19(35-21)10-12-22(29)30 /h5-9,11,16,19H,4,10,12-1 5H2,1-3H3,(H,27,31)(H,29, 30)(H,32,33)/t16-,19-/m0/ s1; AAXSGFNZEOGOMF-LPHOPBHVSA-N |
O=C(NC(C)CC)c1ccccc1CN(C)Cc3ccc2OC(COc2c 3C(=O)O)CCC(=O)O; CCC(C)NC(=O)c1ccccc1CN (C)Cc2ccc3c(c2C(=O)O)OCC(O3)CCC(=O)O; CC [C@H](C)NC(=O)c1ccccc1CN(C)Cc2ccc3O[C@@H ](CCC(O)=O)COc3c2C(O)=O; CC[CH](C)NC(=O) c1ccccc1CN(C)Cc2ccc3O[CH](CCC(O)=O)COc3c 2C(O)=O; CC[C@H](C)NC(=O)c1ccccc1CN(C)Cc 2ccc3c(c2C(=O)O)OC[C@@H](O3)CCC(=O)O |
(2S)-6-[[[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
| 19163 | B0U ZINC000035923817 |
1 | C9 H19 N O5 | InChI=1S/C9H19NO5/c10-2-4 -14-6-8-15-7-5-13-3-1-9(1 1)12/h1-8,10H2,(H,11,12); XUQZKSCQPMNDEY-UHFFFAOYSA-N |
C(COCCOCCOCCN)C(=O)O; NCCOCCOCCOCCC(O)=O | 3-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]propanoic acid |
| 19164 | B0V ZINC000000363473 |
7 | C12 H17 N O2 | InChI=1S/C12H17NO2/c1-8-5 -9(2)12(10(3)6-8)13-11(14 )7-15-4/h5-6H,7H2,1-4H3,( H,13,14); XZMRSYKEMFCZKR-UHFFFAOYSA-N |
Cc1cc(c(c(c1)C)NC(=O)COC)C; COCC(=O)Nc1c (C)cc(C)cc1C |
2-methoxy-~{N}-(2,4,6-trimethylphenyl)ethanamide |
| 19165 | B0W CHEMBL3237973 ZINC000169311038 |
1 | C15 H17 N3 O7 | InChI=1S/C15H17N3O7/c19-5 -8-9(20)10(21)11(22)12(25 -8)14-16-13(17-18-14)6-1- 3-7(4-2-6)15(23)24/h1-4,8 -12,19-22H,5H2,(H,23,24)( H,16,17,18)/t8-,9-,10+,11 -,12-/m1/s1; UYSDRGPJXJKBOO-RMPHRYRLSA-N |
c1cc(ccc1c2[nH]c(nn2)C3C(C(C(C(O3)CO)O)O )O)C(=O)O; OC[CH]1O[CH]([CH](O)[CH](O)[C H]1O)c2[nH]c(nn2)c3ccc(cc3)C(O)=O; OC[C@ H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[n H]c(nn2)c3ccc(cc3)C(O)=O; c1cc(ccc1c2[nH ]c(nn2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O 3)CO)O)O)O)C(=O)O |
4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4~{H}-1,2,4-triazol-3-yl]benzoic acid |
| 19166 | B0X CHEMBL4752692 |
1 | C23 H21 N3 O4 | InChI=1S/C23H21N3O4/c1-14 -7-10-21(15(2)24-14)30-18 -8-9-19-20(12-18)26(3)22( 25-19)13-29-17-6-4-5-16(1 1-17)23(27)28/h4-12H,13H2 ,1-3H3,(H,27,28); SWNQXLUHHMLVFL-UHFFFAOYSA-N |
Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(C) nc4C)cc13; Cc1ccc(c(n1)C)Oc2ccc3c(c2)n(c (n3)COc4cccc(c4)C(=O)O)C |
3-[[6-(2,6-dimethylpyridin-3-yl)oxy-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid |
| 19167 | B0Y CHEMBL1727378 ZINC000001056028 |
5 | C12 H15 N3 O S | InChI=1S/C12H15N3OS/c1-3- 10-4-5-11(17-10)12(16)13- 6-9-7-14-15(2)8-9/h4-5,7- 8H,3,6H2,1-2H3,(H,13,16); IMEUOMKMOTYOQB-UHFFFAOYSA-N |
CCc1ccc(s1)C(=O)NCc2cnn(c2)C; CCc1sc(cc1 )C(=O)NCc2cnn(C)c2 |
5-ethyl-~{N}-[(1-methylpyrazol-4-yl)methyl]thiophene-2-carboxamide |
| 19168 | B0Z CHEMBL3237968 ZINC000169311033 |
1 | C15 H16 F3 N3 O5 | InChI=1S/C15H16F3N3O5/c16 -15(17,18)7-3-1-6(2-4-7)1 3-19-14(21-20-13)12-11(25 )10(24)9(23)8(5-22)26-12/ h1-4,8-12,22-25H,5H2,(H,1 9,20,21)/t8-,9-,10+,11-,1 2-/m1/s1; DRGPMAPBLAZFLD-RMPHRYRLSA-N |
c1cc(ccc1c2[nH]c(nn2)[C@H]3[C@@H]([C@H]( [C@@H]([C@H](O3)CO)O)O)O)C(F)(F)F; OC[C@ H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[n H]c(nn2)c3ccc(cc3)C(F)(F)F; c1cc(ccc1c2[ nH]c(nn2)C3C(C(C(C(O3)CO)O)O)O)C(F)(F)F; OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH ]c(nn2)c3ccc(cc3)C(F)(F)F |
(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-[4-(trifluoromethyl)phenyl]-4~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol |
| 19169 | B10 CHEMBL451523 ZINC000039274991 |
1 | C33 H39 N5 O5 S | InChI=1S/C33H39N5O5S/c1-3 3(2,3)23-18-29(31(42-4)30 (19-23)37-44(5,40)41)36-3 2(39)35-28-13-12-25(26-8- 6-7-9-27(26)28)22-10-11-2 4(34-20-22)21-38-14-16-43 -17-15-38/h6-13,18-20,37H ,14-17,21H2,1-5H3,(H2,35, 36,39); KLPFPTSVYVEKOL-UHFFFAOYSA-N |
O=S(=O)(Nc1cc(cc(c1OC)NC(=O)Nc3c2c(cccc2 )c(cc3)c4ccc(nc4)CN5CCOCC5)C(C)(C)C)C; C C(C)(C)c1cc(c(c(c1)NS(=O)(=O)C)OC)NC(=O) Nc2ccc(c3c2cccc3)c4ccc(nc4)CN5CCOCC5; CO c1c(NC(=O)Nc2ccc(c3ccc(CN4CCOCC4)nc3)c5c cccc25)cc(cc1N[S](C)(=O)=O)C(C)(C)C |
N-{5-tert-butyl-2-methoxy-3-[({4-[6-(morpholin-4-ylmethyl)pyridin-3-yl]naphthalen-1-yl}carbamoyl)amino]phenyl}methanesulfonamide |
| 19170 | B11 CHEMBL197277 DB04632 ZINC000012504443 |
1 | C24 H26 F N3 O4 S | InChI=1S/C24H26FN3O4S/c25 -19-8-10-22(11-9-19)32-23 -6-3-5-21(16-23)27-33(30, 31)28-14-12-20(13-15-28)2 6-17-18-4-1-2-7-24(18)29/ h1-11,16,20,26-27,29H,12- 15,17H2; JHHBGNIRSUTQAS-UHFFFAOYSA-N |
c1ccc(c(c1)CNC2CCN(CC2)S(=O)(=O)Nc3cccc( c3)Oc4ccc(cc4)F)O; O=S(=O)(Nc2cccc(Oc1cc c(F)cc1)c2)N4CCC(NCc3ccccc3O)CC4; Oc1ccc cc1CNC2CCN(CC2)[S](=O)(=O)Nc3cccc(Oc4ccc (F)cc4)c3 |
N-[3-(4-FLUOROPHENOXY)PHENYL]-4-[(2-HYDROXYBENZYL)AMINO]PIPERIDINE-1-SULFONAMIDE; 4-(2-HYDROXYBENZYLAMINO)-N-(3-(4-FLUOROPHENOXY)PHENYL)PIPERIDINE-1-SULFONAMIDE |
| 19171 | B12 | 493 | C62 H89 Co N13 O14 P | InChI=1S/C62H90N13O14P.Co /c1-29-20-39-40(21-30(29) 2)75(28-70-39)57-52(84)53 (41(27-76)87-57)89-90(85, 86)88-31(3)26-69-49(83)18 -19-59(8)37(22-46(66)80)5 6-62(11)61(10,25-48(68)82 )36(14-17-45(65)79)51(74- 62)33(5)55-60(9,24-47(67) 81)34(12-15-43(63)77)38(7 1-55)23-42-58(6,7)35(13-1 6-44(64)78)50(72-42)32(4) 54(59)73-56;/h20-21,23,28 ,31,34-37,41,52-53,56-57, 72,76,84H,12-19,22,24-27H 2,1-11H3,(H2,63,77)(H2,64 ,78)(H2,65,79)(H2,66,80)( H2,67,81)(H2,68,82)(H,69, 83)(H,85,86);/q;+2/b42-23 -,50-32-,55-33-;/t31-,34- ,35-,36-,37+,41-,52-,53-, 56-,57+,59-,60+,61+,62+;/ m1./s1; LKVIQTCSMMVGFU-DWSMJLPVSA-N |
Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)( O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C7=[N]6[Co +2]89[N]5=C4C(=C1[NH]8C(=CC2=[N]9C(=C7C) C(C2CCC(=O)N)(C)CC(=O)N)C(C1CCC(=O)N)(C) C)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O; [ Co++]|1|2|3|N4C5=CC6=N|1C(=C(C)C7=N|2[C] (C)([CH]8N|3=C(C(=C4[CH](CCC(N)=O)C5(C)C )C)[C](C)(CCC(=O)NC[CH](C)O[P](O)(=O)O[C H]9[CH](O)[CH](O[CH]9CO)n%10cnc%11cc(C)c (C)cc%10%11)[CH]8CC(N)=O)[C](C)(CC(N)=O) [CH]7CCC(N)=O)[C](C)(CC(N)=O)[CH]6CCC(N) =O; [Co++]|1|2|3|N4C5=CC6=N|1C(=C(C)C7=N |2[C@@](C)([C@@H]8N|3=C(C(=C4[C@@H](CCC( N)=O)C5(C)C)C)[C@](C)(CCC(=O)NC[C@@H](C) O[P](O)(=O)O[C@H]9[C@@H](O)[C@H](O[C@@H] 9CO)n%10cnc%11cc(C)c(C)cc%10%11)[C@H]8CC (N)=O)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[ C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O |
COBALAMIN |
| 19172 | B13 | 20 | C60 H88 Co N13 O15 P | InChI=1S/C60H88N13O15P.Co /c1-28(87-89(84,85)88-51- 39(26-74)86-55(50(51)83)7 3-27-68-37-20-31(75)10-14 -38(37)73)25-67-47(82)18- 19-57(6)35(21-44(64)79)54 -60(9)59(8,24-46(66)81)34 (13-17-43(63)78)49(72-60) 30(3)53-58(7,23-45(65)80) 32(11-15-41(61)76)36(69-5 3)22-40-56(4,5)33(12-16-4 2(62)77)48(70-40)29(2)52( 57)71-54;/h10,14,20,22,27 -28,32-35,39-40,49-52,54- 55,74-75,83H,11-13,15-19, 21,23-26H2,1-9H3,(H2,61,7 6)(H2,62,77)(H2,63,78)(H2 ,64,79)(H2,65,80)(H2,66,8 1)(H,67,82)(H,84,85);/q-4 ;+4/b36-22-,48-29-,53-30- ;/t28-,32-,33-,34-,35+,39 -,40+,49-,50-,51-,52+,54- ,55+,57-,58+,59+,60+;/m1. /s1; QJVWXASLTDBQFK-LAYHTZHSSA-N |
CC1=C2C(C(C3=CC4C(C(C5=C(C6C(C(C7N6[Co]( N45)(N32)N8C1C(C(C78C)(C)CC(=O)N)CCC(=O) N)CC(=O)N)(C)CCC(=O)NCC(C)OP(=O)(O)OC9C( OC(C9O)n1cnc2c1ccc(c2)O)CO)C)CCC(=O)N)(C )C)CCC(=O)N)(C)CC(=O)N; C[CH](CNC(=O)CC[ C]1(C)[CH](CC(N)=O)[CH]2N3[CH]1C(=C4[CH] (CCC(N)=O)C(C)(C)[CH]5C=C6[CH](CCC(N)=O) [C](C)(CC(N)=O)C7=C(C)[CH]8[CH](CCC(N)=O )[C](C)(CC(N)=O)[C]2(C)N8[Co]3(N45)N67)C )O[P](O)(=O)O[CH]9[CH](O)[CH](O[CH]9CO)n %10cnc%11cc(O)ccc%10%11; C[C@H](CNC(=O)C C[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3[C@H]1C( =C4[C@@H](CCC(N)=O)C(C)(C)[C@@H]5C=C6[C@ @H](CCC(N)=O)[C@](C)(CC(N)=O)C7=C(C)[C@@ H]8[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@@] 2(C)N8[Co@@]3(N45)N67)C)O[P@](O)(=O)O[C@ H]9[C@@H](O)[C@H](O[C@@H]9CO)n%10cnc%11c c(O)ccc%10%11; CC1=C2[C@@]([C@@H](C3=CC4 C([C@@H](C5=C(C6[C@]([C@H]([C@H]7N6[Co]( N45)(N32)N8C1[C@H]([C@]([C@]78C)(C)CC(=O )N)CCC(=O)N)CC(=O)N)(C)CCC(=O)NC[C@@H](C )O[P@@](=O)(O)O[C@@H]9[C@H](O[C@@H]([C@@ H]9O)n1cnc2c1ccc(c2)O)CO)C)CCC(=O)N)(C)C )CCC(=O)N)(C)CC(=O)N |
5-HYDROXYBENZIMIDAZOLYLCOB(III)AMIDE |
| 19173 | B14 CHEMBL447183 DB07405 ZINC000001489460 |
2 | C19 H16 F2 N6 O | InChI=1S/C19H16F2N6O/c20- 13-3-4-14(21)16-15(13)17( 23)26-19(25-16)5-7-27(8-6 -19)18(28)11-1-2-12(9-22) 24-10-11/h1-4,10,25H,5-8H 2,(H2,23,26); GIZYIOOBBUHOBS-UHFFFAOYSA-N |
c1cc(ncc1C(=O)N2CCC3(CC2)Nc4c(ccc(c4C(=N 3)N)F)F)C#N; NC1=NC2(CCN(CC2)C(=O)c3ccc( nc3)C#N)Nc4c(F)ccc(F)c14; N#Cc1ncc(cc1)C (=O)N4CCC3(N=C(c2c(c(F)ccc2F)N3)N)CC4 |
1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[PIPERIDINE-4,2'(1'H)-QUINAZOLINE]-4'-AMINE; AR-C102222 |
| 19174 | B15 | 2 | C20 H21 Cu N3 O7 S | InChI=1S/C20H23N3O7S.Cu/c 21-31(29,30)17-7-3-14(4-8 -17)9-10-22-20(28)16-5-1- 15(2-6-16)11-23(12-18(24) 25)13-19(26)27;/h1-8H,9-1 3H2,(H,22,28)(H,24,25)(H, 26,27)(H2,21,29,30);/q;+2 /p-2; BUBSRKBUGUALLJ-UHFFFAOYSA-L |
c1cc(ccc1CCNC(=O)c2ccc(cc2)CN3CC(=O)O[Cu ]OC(=O)C3)S(=O)(=O)N; N[S](=O)(=O)c1ccc( CCNC(=O)c2ccc(CN3CC(=O)O[Cu]OC(=O)C3)cc2 )cc1; O=C1O[Cu]OC(=O)CN(C1)Cc3ccc(C(=O)N CCc2ccc(cc2)S(=O)(=O)N)cc3 |
[2,2'-({4-[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CARBONYL]BENZYL}IMINO)DIACETATO(2-)-KAPPAO]COPPER |
| 19175 | B16 ZINC000012502703 |
7 | C6 H14 O12 P2 | InChI=1S/C6H14O12P2/c7-3- 2(1-16-19(10,11)12)17-6(5 (9)4(3)8)18-20(13,14)15/h 2-9H,1H2,(H2,10,11,12)(H2 ,13,14,15)/t2-,3-,4+,5-,6 +/m1/s1; RWHOZGRAXYWRNX-DVKNGEFBSA-N |
O=P(O)(O)OCC1OC(OP(=O)(O)O)C(O)C(O)C1O; C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)OP(=O)(O )O; O[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH ](O[P](O)(O)=O)[CH]1O; C([C@@H]1[C@H]([C @@H]([C@H]([C@@H](O1)OP(=O)(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](O[P](O)(O)=O)[C@@H]1O |
1,6-di-O-phosphono-beta-D-glucopyranose; 1,6-di-O-phosphono-beta-D-glucose; 1,6-di-O-phosphono-D-glucose; 1,6-di-O-phosphono-glucose |
| 19176 | B17 | 2 | C17 H23 Cu N3 O9 S | InChI=1S/C17H25N3O9S.Cu/c 18-30(26,27)14-3-1-13(2-4 -14)17(25)19-5-7-28-9-10- 29-8-6-20(11-15(21)22)12- 16(23)24;/h1-4H,5-12H2,(H ,19,25)(H,21,22)(H,23,24) (H2,18,26,27);/q;+2/p-2; NANOCILFNMRPCU-UHFFFAOYSA-L |
N[S](=O)(=O)c1ccc(cc1)C(=O)NCCOCCOCCN2CC (=O)O[Cu]OC(=O)C2; c1cc(ccc1C(=O)NCCOCCO CCN2CC(=O)O[Cu]OC(=O)C2)S(=O)(=O)N; O=C1 O[Cu]OC(=O)CN(C1)CCOCCOCCNC(=O)c2ccc(cc2 )S(=O)(=O)N |
{1-[4-(AMINOSULFONYL)PHENYL]-11-[(CARBOXY-KAPPAO)METHYL]-1-OXO-5,8-DIOXA-2,11-DIAZATRIDECAN-13-OATO(2-)-KAPPAO~13~}COPPER |
| 19177 | B18 DB07406 ZINC000028902330 |
2 | C21 H24 N6 O3 S | InChI=1S/C21H24N6O3S/c1-1 1-9-23-20(30)17-16(11)13- 8-12(4-5-14(13)24-17)18(2 8)26-21-25-15(10-31-21)19 (29)22-6-7-27(2)3/h4-5,8, 10-11,24H,6-7,9H2,1-3H3,( H,22,29)(H,23,30)(H,25,26 ,28)/t11-/m0/s1; QWFFPYQWUWLDBV-NSHDSACASA-N |
C[C@H]1CNC(=O)c2c1c3cc(ccc3[nH]2)C(=O)Nc 4nc(cs4)C(=O)NCCN(C)C; O=C(Nc1nc(C(=O)NC CN(C)C)cs1)c4ccc3nc2C(=O)NCC(c2c3c4)C; C [CH]1CNC(=O)c2[nH]c3ccc(cc3c12)C(=O)Nc4s cc(n4)C(=O)NCCN(C)C; CC1CNC(=O)c2c1c3cc( ccc3[nH]2)C(=O)Nc4nc(cs4)C(=O)NCCN(C)C; C[C@H]1CNC(=O)c2[nH]c3ccc(cc3c12)C(=O)Nc 4scc(n4)C(=O)NCCN(C)C |
(4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE |
| 19178 | B19 CHEMBL283695 ZINC000013612331 |
1 | C12 H22 N2 O7 S | InChI=1S/C12H22N2O7S/c1-1 0(2)18-7-5-17-12(6-14-22( 13,15)16)9(8(7)19-10)20-1 1(3,4)21-12/h7-9,14H,5-6H 2,1-4H3,(H2,13,15,16)/t7- ,8-,9+,12+/m1/s1; NQRKKQKMTGLNOZ-XBWDGYHZSA-N |
CC1(OC2COC3(C(C2O1)OC(O3)(C)C)CNS(=O)(=O )N)C; CC1(C)O[C@@H]2CO[C@@]3(CN[S](N)(=O )=O)OC(C)(C)O[C@H]3[C@@H]2O1; O=S(=O)(N) NCC23OCC1OC(OC1C3OC(O2)(C)C)(C)C; CC1(O[ C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C) C)CNS(=O)(=O)N)C; CC1(C)O[CH]2CO[C]3(CN[ S](N)(=O)=O)OC(C)(C)O[CH]3[CH]2O1 |
N-{[(3AS,5AR,8AR,8BS)-2,2,7,7-TETRAMETHYLTETRAHYDRO-3AH-BIS[1,3]DIOXOLO[4,5-B:4',5'-D]PYRAN-3A-YL]METHYL}SULFAMIDE |
| 19179 | B1A CHEMBL1543600 ZINC000000289523 |
6 | C14 H14 N2 O | InChI=1S/C14H14N2O/c1-11( 17)15-13-7-9-14(10-8-13)1 6-12-5-3-2-4-6-12/h2-10,1 6H,1H3,(H,15,17); QAIADKFUCPEVKW-UHFFFAOYSA-N |
CC(=O)Nc1ccc(cc1)Nc2ccccc2; CC(=O)Nc1ccc (Nc2ccccc2)cc1 |
~{N}-(4-phenylazanylphenyl)ethanamide |
| 19180 | B1B CHEMBL2332518 ZINC000095587041 |
1 | C14 H20 Cl N3 O3 | InChI=1S/C14H20ClN3O3/c1- 9(2)7-12(13(19)18-21)17-1 4(20)16-8-10-5-3-4-6-11(1 0)15/h3-6,9,12,21H,7-8H2, 1-2H3,(H,18,19)(H2,16,17, 20)/t12-/m0/s1; GMYGHFKIKOTHED-LBPRGKRZSA-N |
CC(C)CC(C(=O)NO)NC(=O)NCc1ccccc1Cl; CC(C )C[C@H](NC(=O)NCc1ccccc1Cl)C(=O)NO; CC(C )C[CH](NC(=O)NCc1ccccc1Cl)C(=O)NO; CC(C) C[C@@H](C(=O)NO)NC(=O)NCc1ccccc1Cl |
(2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide |
| 19181 | B1C CHEMBL65386 ZINC000002049222 |
1 | C14 H19 N O5 | InChI=1S/C14H19NO5/c1-14( 2,3)20-13(19)15-11(12(17) 18)8-9-4-6-10(16)7-5-9/h4 -7,11,16H,8H2,1-3H3,(H,15 ,19)(H,17,18)/t11-/m0/s1; CNBUSIJNWNXLQQ-NSHDSACASA-N |
CC(C)(C)OC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O) O; O=C(NC(Cc1ccc(cc1)O)C(O)=O)OC(C)(C)C; CC(C)(C)OC(=O)N[CH](Cc1ccc(O)cc1)C(O)=O ; CC(C)(C)OC(=O)NC(Cc1ccc(cc1)O)C(=O)O; CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(O)= O |
N-(tert-butoxycarbonyl)-L-tyrosine; BOC-TYR |
| 19182 | B1E CHEMBL2144069 ZINC000038226503 |
6 | C27 H25 N5 O2 | InChI=1S/C27H25N5O2/c1-17 -8-9-21(31-25(33)18-6-5-7 -19(12-18)27(2,3)15-28)14 -24(17)30-20-10-11-23-22( 13-20)26(34)32(4)16-29-23 /h5-14,16,30H,1-4H3,(H,31 ,33); ZGBGPEDJXCYQPH-UHFFFAOYSA-N |
CN1C=Nc2ccc(Nc3cc(NC(=O)c4cccc(c4)C(C)(C )C#N)ccc3C)cc2C1=O; N#CC(c1cccc(c1)C(=O) Nc2cc(c(cc2)C)Nc3ccc4N=CN(C(=O)c4c3)C)(C )C; Cc1ccc(cc1Nc2ccc3c(c2)C(=O)N(C=N3)C) NC(=O)c4cccc(c4)C(C)(C)C#N |
3-(2-cyanopropan-2-yl)-N-{4-methyl-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}benzamide |
| 19183 | B1F DB07411 |
0 | C8 H12 B N O2 | InChI=1/C8H12BNO2/c10-8(9 (11)12)6-7-4-2-1-3-5-7/h1 -5,8,11-12H,6,10H2/t8-/m0 /s1; OAZCLPVPUZOYGA-QMMMGPOBBS |
B(C(Cc1ccccc1)N)(O)O; N[C@@H](Cc1ccccc1) B(O)O; OB(O)C(N)Cc1ccccc1; B([C@H](Cc1cc ccc1)N)(O)O; N[CH](Cc1ccccc1)B(O)O |
PHENYLALANINE BORONIC ACID |
| 19184 | B1H | 1 | C14 H17 N4 O7 | InChI=1S/C14H17N4O7/c19-5 -8-9(20)10(21)11(22)12(25 -8)14-15-13(16-17-14)6-1- 3-7(4-2-6)18(23)24/h1-4,8 -12,19-22H,5H2,(H,23,24)( H,15,16,17)/q+1/t8-,9-,10 +,11-,12-/m1/s1; UCUAXDZFQJPZOC-RMPHRYRLSA-N |
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O )c2[nH]nc(n2)c3ccc(cc3)[N+](O)=O; OC[CH] 1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]nc(n2) c3ccc(cc3)[N+](O)=O; c1cc(ccc1c2nc([nH]n 2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO) O)O)O)[N+](=O)O; c1cc(ccc1c2nc([nH]n2)C3 C(C(C(C(O3)CO)O)O)O)[N+](=O)O |
(1S)-1,5-anhydro-1-(3-{4-[hydroxy(oxo)azaniumyl]phenyl}-1H-1,2,4-triazol-5-yl)-D-glucitol; [4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1~{H}-1,2,4-triazol-3-yl]phenyl ]-oxidanyl-oxidanylidene-azanium |
| 19185 | B1I | 1 | C19 H24 F N5 O | InChI=1S/C19H24FN5O/c20-1 5-3-1-5-17(11-15)25-6-2-4 -16(13-25)23-18-12-19(22- 14-21-18)24-7-9-26-10-8-2 4/h1,3,5,11-12,14,16H,2,4 ,6-10,13H2,(H,21,22,23)/t 16-/m1/s1; JEUVMKMFSZNWAD-MRXNPFEDSA-N |
c1cc(cc(c1)F)N2CCC[C@H](C2)Nc3cc(ncn3)N4 CCOCC4; c1cc(cc(c1)F)N2CCCC(C2)Nc3cc(ncn 3)N4CCOCC4; Fc1cccc(c1)N2CCC[CH](C2)Nc3c c(ncn3)N4CCOCC4; Fc1cccc(c1)N1CCCC(C1)Nc 1cc(ncn1)N1CCOCC1; Fc1cccc(c1)N2CCC[C@H] (C2)Nc3cc(ncn3)N4CCOCC4 |
N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-6-(morpholin-4-yl)pyrimidin-4-amine |
| 19186 | B1J CHEMBL1482091 ZINC000000168973 |
4 | C9 H8 Cl N3 O | InChI=1S/C9H8ClN3O/c10-7- 1-3-9(4-2-7)13-5-8(6-14)1 1-12-13/h1-5,14H,6H2; CAHIFLPAMJOAGI-UHFFFAOYSA-N |
c1cc(ccc1n2cc(nn2)CO)Cl; OCc1cn(nn1)c2cc c(Cl)cc2 |
[1-(4-chlorophenyl)-1,2,3-triazol-4-yl]methanol |
| 19187 | B1K CHEMBL3237970 ZINC000169311035 |
1 | C15 H19 N3 O6 | InChI=1S/C15H19N3O6/c1-23 -8-4-2-7(3-5-8)14-16-15(1 8-17-14)13-12(22)11(21)10 (20)9(6-19)24-13/h2-5,9-1 3,19-22H,6H2,1H3,(H,16,17 ,18)/t9-,10-,11+,12-,13-/ m1/s1; YPWXLHANNFWVLG-UJPOAAIJSA-N |
COc1ccc(cc1)c2[nH]nc(n2)C3C(C(C(C(O3)CO) O)O)O; COc1ccc(cc1)c2[nH]nc(n2)[C@H]3[C@ @H]([C@H]([C@@H]([C@H](O3)CO)O)O)O; COc1 ccc(cc1)c2[nH]nc(n2)[CH]3O[CH](CO)[CH](O )[CH](O)[CH]3O; COc1ccc(cc1)c2[nH]nc(n2) [C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3 O |
(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-1~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol; JLH270 |
| 19188 | B1L DB02611 ZINC000003936634 |
1 | C20 H22 N2 O5 | InChI=1S/C20H22N2O5/c23-1 5-7-3-13(4-8-15)19(25)22- 17-12-21-11-1-2-18(17)27- 20(26)14-5-9-16(24)10-6-1 4/h3-10,17-18,21,23-24H,1 -2,11-12H2,(H,22,25)/t17- ,18-/m1/s1; FZJQHARRQUNVGZ-QZTJIDSGSA-N |
Oc1ccc(cc1)C(=O)N[CH]2CNCCC[CH]2OC(=O)c3 ccc(O)cc3; Oc1ccc(cc1)C(=O)N[C@@H]2CNCCC [C@H]2OC(=O)c3ccc(O)cc3; c1cc(ccc1C(=O)N C2CNCCCC2OC(=O)c3ccc(cc3)O)O; O=C(OC2CCC NCC2NC(=O)c1ccc(O)cc1)c3ccc(O)cc3; c1cc( ccc1C(=O)N[C@@H]2CNCCC[C@H]2OC(=O)c3ccc( cc3)O)O |
3-[(4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-HYDROXYBENZOATE; BALANOL ANALOG 1 |
| 19189 | B1M | 1 | C61 H86 Co N13 O15 P | InChI=1S/C61H86N13O15P.Co /c1-29(88-90(84,85)89-52- 40(27-75)87-56(51(52)83)7 4-28-69-38-21-32(86-10)11 -15-39(38)74)26-68-48(82) 19-20-58(6)36(22-45(65)79 )55-61(9)60(8,25-47(67)81 )35(14-18-44(64)78)50(73- 61)31(3)54-59(7,24-46(66) 80)33(12-16-42(62)76)37(7 0-54)23-41-57(4,5)34(13-1 7-43(63)77)49(71-41)30(2) 53(58)72-55;/h11,15,21,23 ,28-29,33-36,40,51-52,56, 75,83H,12-14,16-20,22,24- 27H2,1-10H3,(H2,62,76)(H2 ,63,77)(H2,64,78)(H2,65,7 9)(H2,66,80)(H2,67,81)(H, 68,82)(H,84,85);/q;+4/b41 -23-,53-30-,54-31-;/t29-, 33-,34-,35-,36+,40-,51-,5 2-,56+,58-,59+,60+,61+;/m 1./s1; VWSQGEASMOQZCI-VSTXFNHGSA-N |
CC1=C2[C@@]([C@@H](C3=[N+]2[Co]45[N+]6=C ([C@H](C(C6=C3)(C)C)CCC(=O)N)C(=C7[N+]4= C([C@@H]([C@@]7(C)CCC(=O)NC[C@@H](C)OP(= O)(O)O[C@@H]8[C@H](O[C@@H]([C@@H]8O)n9cn c2c9ccc(c2)OC)CO)CC(=O)N)[C@@]2([N+]5=C1 [C@H]([C@]2(C)CC(=O)N)CCC(=O)N)C)C)CCC(= O)N)(C)CC(=O)N; COc1ccc2n(cnc2c1)[C@H]3O [C@H](CO)[C@@H](O[P](O)(=O)O[C@H](C)CNC( =O)CC[C@]4(C)[C@@H](CC(N)=O)C5=[N@+]6C4= C(C)C7=[N@+]8C(=CC9=[N@@+]%10C(=C(C)C%11 =[N@+]([C@]5(C)[C@@](C)(CC(N)=O)[C@@H]%1 1CCC(N)=O)[Co]68%10)[C@@](C)(CC(N)=O)[C@ @H]9CCC(N)=O)C(C)(C)[C@@H]7CCC(N)=O)[C@H ]3O; COc1ccc2n(cnc2c1)[CH]3O[CH](CO)[CH] (O[P](O)(=O)O[CH](C)CNC(=O)CC[C]4(C)[CH] (CC(N)=O)C5=[N+]6C4=C(C)C7=[N+]8C(=CC9=[ N+]%10C(=C(C)C%11=[N+]([C]5(C)[C](C)(CC( N)=O)[CH]%11CCC(N)=O)[Co]68%10)[C](C)(CC (N)=O)[CH]9CCC(N)=O)C(C)(C)[CH]7CCC(N)=O )[CH]3O; CC1=C2C(C(C3=[N+]2[Co]45[N+]6=C 1C(C(C6=CC7=[N+]4C(=C(C8=[N+]5C3(C(C8CCC (=O)N)(C)CC(=O)N)C)C)C(C7CCC(=O)N)(C)CC( =O)N)(C)C)CCC(=O)N)CC(=O)N)(C)CCC(=O)NCC (C)OP(=O)(O)OC9C(OC(C9O)n1cnc2c1ccc(c2)O C)CO; NC(=O)CCC1C2=[N+]3C(=CC4=[N+]5C(=C (C)C6=[N+]7[Co]35[N+]=3C(=C2C)C(C)(CCC(= O)NCC(C)OP(=O)(O)OC2C(CO)OC(n5cnc8cc(OC) ccc85)C2O)C(CC(N)=O)C=3C7(C)C(C)(CC(N)=O )C6CCC(N)=O)C(C)(CC(N)=O)C4CCC(N)=O)C1(C )C |
CO-5-METHOXYBENZIMIDAZOLYLCOBAMIDE; FACTOR IIIM |
| 19190 | B1N CHEMBL3237969 ZINC000169311034 |
1 | C14 H17 N3 O6 | InChI=1S/C14H17N3O6/c18-5 -8-9(20)10(21)11(22)12(23 -8)14-15-13(16-17-14)6-1- 3-7(19)4-2-6/h1-4,8-12,18 -22H,5H2,(H,15,16,17)/t8- ,9-,10+,11-,12-/m1/s1; YFAQQSHHRSTJJB-RMPHRYRLSA-N |
c1cc(ccc1c2nc([nH]n2)C3C(C(C(C(O3)CO)O)O )O)O; OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C @@H]1O)c2[nH]nc(n2)c3ccc(O)cc3; c1cc(ccc 1c2nc([nH]n2)[C@H]3[C@@H]([C@H]([C@@H]([ C@H](O3)CO)O)O)O)O; OC[CH]1O[CH]([CH](O) [CH](O)[CH]1O)c2[nH]nc(n2)c3ccc(O)cc3 |
(1S)-1,5-anhydro-1-(2,5-dihydroxyphenyl)-D-glucitol; (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-1~{H}-1,2,4-triazol-5-yl]oxane-3,4,5-triol |
| 19191 | B1O CHEMBL4740359 |
1 | C23 H20 F N3 O4 | InChI=1S/C23H20FN3O4/c1-1 3-7-9-18(14(2)25-13)31-19 -10-8-17-22(21(19)24)27(3 )20(26-17)12-30-16-6-4-5- 15(11-16)23(28)29/h4-11H, 12H2,1-3H3,(H,28,29); GHTWTHJHQYRTGW-UHFFFAOYSA-N |
Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(C) nc4C)c(F)c13; Cc1ccc(c(n1)C)Oc2ccc3c(c2F )n(c(n3)COc4cccc(c4)C(=O)O)C |
3-[[6-(2,6-dimethylpyridin-3-yl)oxy-7-fluoranyl-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid |
| 19192 | B1P | 0 | C5 H11 O7 P | InChI=1/C5H11O7P/c6-3-1-5 (7)12-4(3)2-11-13(8,9)10/ h3-7H,1-2H2,(H2,8,9,10)/t 3-,4+,5+/m0/s1/f/h8-9H; KKZFLSZAWCYPOC-JGQNVVOSDV |
O[CH]1C[CH](O)[CH](CO[P](O)(O)=O)O1; O=P (OCC1OC(O)CC1O)(O)O; C1C(C(OC1O)COP(=O)( O)O)O; C1[C@@H]([C@H](O[C@H]1O)COP(=O)(O )O)O; O[C@H]1C[C@H](O)[C@@H](CO[P](O)(O) =O)O1 |
2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSE; ABASIC DEOXYRIBOSE |
| 19193 | B1Q CHEMBL591118 DB12268 ZINC000038358483 |
2 | C20 H28 F N3 O3 | InChI=1S/C20H28FN3O3/c1-2 6-18-6-13-3-4-23-11-17(24 -10-12(9-21)5-20(24)25)15 (22)8-16(23)14(13)7-19(18 )27-2/h6-7,12,15-17H,3-5, 8-11,22H2,1-2H3/t12-,15+, 16+,17+/m1/s1; GUYMHFIHHOEFOA-ZCPGHIKRSA-N |
COc1cc2c(cc1OC)C3CC(C(CN3CC2)N4CC(CC4=O) CF)N; COc1cc2c(cc1OC)[C@@H]3C[C@@H]([C@H ](C[N@]3CC2)N4C[C@H](CC4=O)CF)N; COc1cc2 CCN3C[CH]([CH](N)C[CH]3c2cc1OC)N4C[CH](C F)CC4=O; COc1cc2CCN3C[C@@H]([C@@H](N)C[C @H]3c2cc1OC)N4C[C@@H](CF)CC4=O |
(4S)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-3-yl]-4-(fluoromethyl)pyrrolidin-2-one |
| 19194 | B1R | 1 | C20 H16 N2 O2 Ru S | InChI=1S/C15H15N2O2S.C5H. Ru/c18-12(10-5-1-2-6-10)7 -3-4-8-13-14-11(9-20-13)1 6-15(19)17-14;1-2-4-5-3-1 ;/h11,13-14H,3-4,7-9H2,(H 2,16,17,19);1H;/t11-,13-, 14-;;/m0../s1; AKXPPZSWSDFJHM-SLGHVJFOSA-N |
C1C2C(C(S1)CCCCC(=O)C34C5=C6[Ru]5378913( C6=C74)C4C8=C9C1=C34)NC(=O)N2; [Ru]|1|2| 3|4|5|6|7|8(|C9C|1=C|2C|3=C|49)|C%10=C|5 C|6(C|7=C|8%10)C(=O)CCCC[CH]%11SC[CH]%12 NC(=O)N[CH]%11%12; O=C1NC2C(SCC2N1)CCCCC (=O)C3%10C%12=C%11C6=C3[Ru]4564789%10C5= C4C9C8=C57; C1[C@H]2[C@@H]([C@@H](S1)CCC CC(=O)C34C5=C6[Ru]5378913(C6=C74)C4C8=C9 C1=C34)NC(=O)N2; [Ru]|1|2|3|4|5|6|7|8(|C 9C|1=C|2C|3=C|49)|C%10=C|5C|6(C|7=C|8%10 )C(=O)CCCC[C@@H]%11SC[C@@H]%12NC(=O)N[C@ H]%11%12 |
[(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}cyclopentadienyl]ruthenium; biotinylruthenocene |
| 19195 | B1S ZINC000095595103 |
12 | C21 H31 N3 O8 S | InChI=1S/C21H31N3O8S/c1-1 3(2)10-16(24-21(28)32-12- 14-6-4-3-5-7-14)19(26)23- 17(20(27)33(29,30)31)11-1 5-8-9-22-18(15)25/h3-7,13 ,15-17,20,27H,8-12H2,1-2H 3,(H,22,25)(H,23,26)(H,24 ,28)(H,29,30,31)/t15-,16- ,17-,20+/m0/s1; BSPZFJDYQHDZNR-OGNFBWPZSA-N |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1= O)C(O)S(=O)(=O)O)NC(=O)OCc2ccccc2; CC(C) C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C @@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O; CC(C) C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C[CH]2 CCNC2=O)[CH](O)[S](O)(=O)=O; C(c1ccccc1) OC(=O)NC(C(=O)NC(C(S(=O)(=O)O)O)CC2CCNC2 =O)CC(C)C; CC(C)CC(C(=O)NC(CC1CCNC1=O)C( O)S(=O)(=O)O)NC(=O)OCc2ccccc2 |
(1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 19196 | B1T CHEMBL290106 DB04813 ZINC000000608213 |
11 | C12 H6 Cl4 O2 S | InChI=1S/C12H6Cl4O2S/c13- 5-1-7(15)11(17)9(3-5)19-1 0-4-6(14)2-8(16)12(10)18/ h1-4,17-18H; JFIOVJDNOJYLKP-UHFFFAOYSA-N |
c1c(cc(c(c1Sc2cc(cc(c2O)Cl)Cl)O)Cl)Cl; C lc2cc(Cl)cc(Sc1cc(Cl)cc(Cl)c1O)c2O; Oc1c (Cl)cc(Cl)cc1Sc2cc(Cl)cc(Cl)c2O |
2,2'-sulfanediylbis(4,6-dichlorophenol) |
| 19197 | B1U CHEMBL609979 ZINC000028865770 |
2 | C17 H17 N7 O9 S | InChI=1S/C17H17N7O9S/c18- 14-11-15(20-6-19-14)23(7- 21-11)17-13(26)12(25)10(3 3-17)5-32-34(30,31)22-16( 27)8-3-1-2-4-9(8)24(28)29 /h1-4,6-7,10,12-13,17,25- 26H,5H2,(H,22,27)(H2,18,1 9,20)/t10-,12-,13-,17-/m1 /s1; OCXRXKRXIAIGOE-CNEMSGBDSA-N |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)( =O)NC(=O)c4ccccc4[N+]([O-])=O)[C@@H](O)[ C@H]3O; c1ccc(c(c1)C(=O)NS(=O)(=O)OCC2C( C(C(O2)n3cnc4c3ncnc4N)O)O)[N+](=O)[O-]; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O) NC(=O)c4ccccc4[N+]([O-])=O)[CH](O)[CH]3O ; [O-][N+](c1c(cccc1)C(NS(OCC2OC(C(C2O)O )n3cnc4c3ncnc4N)(=O)=O)=O)=O; c1ccc(c(c1 )C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@ @H](O2)n3cnc4c3ncnc4N)O)O)[N+](=O)[O-] |
5'-O-[(2-nitrobenzene-1-carbonyl)sulfamoyl]adenosine |
| 19198 | B1V CHEMBL360376 DB03009 |
1 | C12 H14 F3 N3 O2 S | InChI=1S/C12H14F3N3O2S/c1 3-12(14,15)8-6-9(19)17-11 (16-8)21-7-10(20)18-4-2-1 -3-5-18/h6H,1-5,7H2,(H,16 ,17,19); UDBHGUOSOKOIAX-UHFFFAOYSA-N |
c1c(nc(nc1O)SCC(=O)N2CCCCC2)C(F)(F)F; Oc 1cc(nc(SCC(=O)N2CCCCC2)n1)C(F)(F)F; O=C( N1CCCCC1)CSc2nc(cc(O)n2)C(F)(F)F |
2-[(2-OXO-2-PIPERIDIN-1-YLETHYL)SULFANYL]-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-OL; 2-[(2-OXO-2-PIPERIDIN-1-YLETHYL)THIO]-6-(TRIFLUOROMETHYL)PYRIMIDIN-4(1H)-ONE |
| 19199 | B1W CHEMBL3237972 ZINC000169311037 |
1 | C14 H18 N4 O5 | InChI=1S/C14H18N4O5/c15-7 -3-1-6(2-4-7)13-16-14(18- 17-13)12-11(22)10(21)9(20 )8(5-19)23-12/h1-4,8-12,1 9-22H,5,15H2,(H,16,17,18) /t8-,9-,10+,11-,12-/m1/s1; NDNZXPQRERAKKG-RMPHRYRLSA-N |
Nc1ccc(cc1)c2[nH]c(nn2)[CH]3O[CH](CO)[CH ](O)[CH](O)[CH]3O; c1cc(ccc1c2[nH]c(nn2) [C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O) O)O)N; c1cc(ccc1c2[nH]c(nn2)C3C(C(C(C(O3 )CO)O)O)O)N; Nc1ccc(cc1)c2[nH]c(nn2)[C@@ H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O |
(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[5-(4-aminophenyl)-4~{H}-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol |
| 19200 | B1X | 2 | C18 H17 N7 O7 S | InChI=1S/C18H17N7O7S/c19- 5-9-2-1-3-10(4-9)17(28)24 -33(29,30)31-6-11-13(26)1 4(27)18(32-11)25-8-23-12- 15(20)21-7-22-16(12)25/h1 -4,7-8,11,13-14,18,26-27H ,6H2,(H,24,28)(H2,20,21,2 2)/t11-,13-,14-,18-/m1/s1; MLNMSDSFICXLTI-XWXWGSFUSA-N |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)( =O)NC(=O)c4cccc(c4)C#N)[C@@H](O)[C@H]3O; c1cc(cc(c1)C(=O)NS(=O)(=O)OCC2C(C(C(O2) n3cnc4c3ncnc4N)O)O)C#N; Nc1ncnc2n(cnc12) [CH]3O[CH](CO[S](=O)(=O)NC(=O)c4cccc(c4) C#N)[CH](O)[CH]3O; c21n(cnc1c(ncn2)N)C4O C(COS(NC(c3cc(C#N)ccc3)=O)(=O)=O)C(C4O)O ; c1cc(cc(c1)C(=O)NS(=O)(=O)OC[C@@H]2[C@ H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)C# N |
5'-O-[(3-cyanobenzene-1-carbonyl)sulfamoyl]adenosine |