Search Ligand
Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 46001 | WKO | 0 | C7 H12 O6 | InChI=1S/C7H12O6/c1-3(8)1 3-6-5(10)4(9)2-12-7(6)11/ h4-7,9-11H,2H2,1H3/t4-,5+ ,6-,7-/m1/s1; CEACMPMINNIFFY-XZBKPIIZSA-N |
OC1OCC(O)C(O)C1OC(C)=O; CC(=O)O[C@@H]1[C @H]([C@@H](CO[C@H]1O)O)O; CC(=O)O[CH]1[C H](O)OC[CH](O)[CH]1O; CC(=O)OC1C(C(COC1O )O)O; CC(=O)O[C@H]1[C@H](O)OC[C@@H](O)[C @@H]1O |
2-O-acetyl-beta-D-xylopyranose |
| 46002 | WKP ZINC000000109796 |
4 | C13 H17 N O2 | InChI=1S/C13H17NO2/c1-16- 12-4-2-10(3-5-12)13(15)11 -6-8-14-9-7-11/h2-5,11,14 H,6-9H2,1H3; ZYKYHSIACDLOCE-UHFFFAOYSA-N |
COc1ccc(cc1)C(=O)C2CCNCC2; C2NCCC(C(c1cc c(cc1)OC)=O)C2 |
(4-methoxyphenyl)(piperidin-4-yl)methanone |
| 46003 | WKR | 1 | C13 H15 N3 S2 | InChI=1S/C13H15N3S2/c1-13 (2,3)18-12-15-10(14-11(17 )16-12)9-7-5-4-6-8-9/h4-8 H,1-3H3,(H,14,15,16,17); SGVUEVJCXUVNAR-UHFFFAOYSA-N |
CC(C)(C)SC1=NC(=S)N=C(N1)c2ccccc2; CC(C) (C)SC1=NC(=S)N=C(N1)c1ccccc1 |
4-(tert-butylsulfanyl)-6-phenyl-1,3,5-triazine-2(5H)-thione |
| 46004 | WKS ZINC000004945061 |
6 | C10 H16 N4 | InChI=1S/C10H16N4/c1-8-7- 10(13-9(2)12-8)14-5-3-11- 4-6-14/h7,11H,3-6H2,1-2H3; NARMKNJWXHFJFF-UHFFFAOYSA-N |
Cc1cc(nc(n1)C)N2CCNCC2; C1CNCCN1c2cc(C)n c(n2)C; Cc1cc(nc(C)n1)N2CCNCC2 |
2,4-dimethyl-6-(piperazin-1-yl)pyrimidine |
| 46005 | WKT | 0 | C7 H12 O6 | InChI=1S/C7H12O6/c1-3(8)1 3-6-4(9)2-12-7(11)5(6)10/ h4-7,9-11H,2H2,1H3/t4-,5- ,6+,7-/m1/s1; NGQWFWSOTSWVQI-MVIOUDGNSA-N |
CC(=O)O[CH]1[CH](O)CO[CH](O)[CH]1O; CC(= O)O[C@H]1[C@H](O)CO[C@@H](O)[C@@H]1O; CC (=O)O[C@H]1[C@@H](CO[C@H]([C@@H]1O)O)O; OC1C(OC(C)=O)C(O)COC1O; CC(=O)OC1C(COC(C 1O)O)O |
3-O-acetyl-beta-D-xylopyranose |
| 46006 | WKV ZINC000058217551 |
1 | C10 H12 Br N O2 | InChI=1S/C10H12BrNO2/c1-7 (13)12-6-8-5-9(11)3-4-10( 8)14-2/h3-5H,6H2,1-2H3,(H ,12,13); XPAXEIBSVZPJBZ-UHFFFAOYSA-N |
COc1ccc(Br)cc1CNC(C)=O; CC(=O)NCc1cc(ccc 1OC)Br; C(c1c(OC)ccc(c1)Br)NC(=O)C |
N-[(5-bromo-2-methoxyphenyl)methyl]acetamide |
| 46007 | WKW CHEMBL3979971 |
2 | C19 H21 N3 O4 S | InChI=1S/C19H21N3O4S/c1-9 -10(2)27-18(14(9)17-20-15 (22-26-17)11-7-8-11)21-16 (23)12-5-3-4-6-13(12)19(2 4)25/h11H,3-8H2,1-2H3,(H, 21,23)(H,24,25); BKGWWAQQJDRZSV-UHFFFAOYSA-N |
O=C(Nc1sc(C)c(C)c1c1nc(no1)C1CC1)C=1CCCC C=1C(=O)O; Cc1sc(NC(=O)C2=C(CCCC2)C(O)=O )c(c1C)c3onc(n3)C4CC4; Cc1c(sc(c1c2nc(no 2)C3CC3)NC(=O)C4=C(CCCC4)C(=O)O)C |
2-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl}cyclohex-1-ene-1-carboxylic acid |
| 46008 | WKY ZINC000003953294 |
8 | C8 H10 N2 O | InChI=1S/C8H10N2O/c1-6-5- 9-4-3-8(6)10-7(2)11/h3-5H ,1-2H3,(H,9,10,11); DHUDCBCQKIWLSB-UHFFFAOYSA-N |
Cc1cnccc1NC(=O)C; CC(=O)Nc1ccncc1C; c1(c nccc1NC(C)=O)C |
N-(3-methylpyridin-4-yl)acetamide |
| 46009 | WKZ | 2 | C27 H25 N5 O3 S | InChI=1S/C27H25N5O3S/c1-1 8-16-20(26(28)34)4-9-23(1 8)32-22(8-11-25(33)31-14- 15-36-27(31)35)7-10-24(32 )19-2-5-21(6-3-19)30-13-1 2-29-17-30/h2-7,9-10,12-1 3,16-17H,8,11,14-15H2,1H3 ,(H2,28,34); RXCKIKOJUHFVSP-UHFFFAOYSA-N |
Cc1cc(ccc1n2c(CCC(=O)N3CCSC3=O)ccc2c4ccc (cc4)n5ccnc5)C(N)=O; O=C1SCCN1C(=O)CCc1c cc(c2ccc(cc2)n2ccnc2)n1c1ccc(cc1C)C(N)=O ; Cc1cc(ccc1n2c(ccc2c3ccc(cc3)n4ccnc4)CC C(=O)N5CCSC5=O)C(=O)N |
(4P)-4-{2-[4-(1H-imidazol-1-yl)phenyl]-5-[3-oxo-3-(2-oxo-1,3-thiazolidin-3-yl)propyl]-1H-pyrrol-1-yl}-3-methylbenzamide |
| 46010 | WL0 ZINC000003033033 |
1 | C11 H12 N2 O3 S4 | InChI=1S/C11H12N2O3S4/c14 -20(15,16)8-4-7-18-10-12- 13(11(17)19-10)9-5-2-1-3- 6-9/h1-3,5-6H,4,7-8H2,(H, 14,15,16); RPZFQBBXJDLRSJ-UHFFFAOYSA-N |
O[S](=O)(=O)CCCSC1=NN(C(=S)S1)c2ccccc2; S=C1SC(=NN1c1ccccc1)SCCCS(=O)(=O)O; c1cc c(cc1)N2C(=S)SC(=N2)SCCCS(=O)(=O)O |
3-[(4-phenyl-5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1-sulfonic acid |
| 46011 | WL1 CHEMBL4563829 ZINC000001672536 |
1 | C8 H8 O2 S | InChI=1S/C8H8O2S/c1-10-8( 9)6-2-4-7(11)5-3-6/h2-5,1 1H,1H3; BTZOMWXSWVOOHG-UHFFFAOYSA-N |
c1c(C(OC)=O)ccc(c1)S; COC(=O)c1ccc(cc1)S ; COC(=O)c1ccc(S)cc1 |
methyl 4-sulfanylbenzoate |
| 46012 | WL2 | 0 | C10 H14 O4 | InChI=1S/C10H14O4/c1-14-1 0-6-7(2-3-9(10)13)8(12)4- 5-11/h2-3,6,8,11-13H,4-5H 2,1H3/t8-/m0/s1; ZWZPBECHOLTFFT-QMMMGPOBSA-N |
Oc1ccc(cc1OC)C(O)CCO; COc1cc(ccc1O)C(CCO )O; COc1cc(ccc1O)[C@@H](O)CCO; COc1cc(cc c1O)[CH](O)CCO; COc1cc(ccc1O)[C@H](CCO)O |
(1S)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol |
| 46013 | WL3 CHEMBL82115 ZINC000000056439 |
3 | C14 H9 F O3 | InChI=1S/C14H9FO3/c15-10- 7-5-9(6-8-10)13(16)11-3-1 -2-4-12(11)14(17)18/h1-8H ,(H,17,18); FJAZVXUPZQSZKI-UHFFFAOYSA-N |
c1ccc(c(c1)C(=O)c2ccc(cc2)F)C(=O)O; OC(= O)c1ccccc1C(=O)c2ccc(F)cc2 |
2-(4-fluorophenyl)carbonylbenzoic acid |
| 46014 | WL4 ZINC000009254030 |
1 | C11 H12 N2 O | InChI=1S/C11H12N2O/c1-8(2 )11(14)13-10-5-3-4-9(6-10 )7-12/h3-6,8H,1-2H3,(H,13 ,14); JWBISRKEEZGPFB-UHFFFAOYSA-N |
CC(C)C(=O)Nc1cccc(c1)C#N; c1ccc(NC(C(C)C )=O)cc1C#N |
N-(3-cyanophenyl)-2-methylpropanamide |
| 46015 | WL6 CHEMBL1466222 ZINC000000144515 |
1 | C12 H11 Cl N2 O3 | InChI=1S/C12H11ClN2O3/c13 -9-6-4-8(5-7-9)12-14-10(1 8-15-12)2-1-3-11(16)17/h4 -7H,1-3H2,(H,16,17); ROMPPAWVATWIKR-UHFFFAOYSA-N |
c1cc(ccc1c2nc(on2)CCCC(=O)O)Cl; O=C(O)CC Cc1nc(no1)c1ccc(Cl)cc1; OC(=O)CCCc1onc(n 1)c2ccc(Cl)cc2 |
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid |
| 46016 | WL7 ZINC000000211528 |
4 | C9 H14 N2 O3 S | InChI=1S/C9H14N2O3S/c1-11 (6-7-12)15(13,14)9-4-2-8( 10)3-5-9/h2-5,12H,6-7,10H 2,1H3; IFBDYRCQPHERQI-UHFFFAOYSA-N |
CN(CCO)S(=O)(=O)c1ccc(cc1)N; CN(CCO)[S]( =O)(=O)c1ccc(N)cc1; c1c(ccc(c1)N)S(N(C)C CO)(=O)=O |
4-amino-N-(2-hydroxyethyl)-N-methylbenzene-1-sulfonamide |
| 46017 | WL8 | 0 | C10 H14 O4 | InChI=1S/C10H14O4/c1-14-1 0-6-7(2-3-9(10)13)8(12)4- 5-11/h2-3,6,8,11-13H,4-5H 2,1H3/t8-/m1/s1; ZWZPBECHOLTFFT-MRVPVSSYSA-N |
Oc1ccc(cc1OC)C(O)CCO; COc1cc(ccc1O)C(CCO )O; COc1cc(ccc1O)[CH](O)CCO; COc1cc(ccc1 O)[C@H](O)CCO; COc1cc(ccc1O)[C@@H](CCO)O |
(1R)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol |
| 46018 | WLA ZINC000052170969 |
1 | C10 H20 N2 O | InChI=1S/C10H20N2O/c1-7-1 3-8-2-10(1)9-12-5-3-11-4- 6-12/h10-11H,1-9H2; XVQLGUIPBIHANF-UHFFFAOYSA-N |
C1CN(CCN1)CC2CCOCC2; C1COCCC1CN2CCNCC2 | 1-[(oxan-4-yl)methyl]piperazine |
| 46019 | WLB ZINC000013481423 |
1 | C21 H18 O4 | InChI=1S/C21H18O4/c22-21( 23)18-12-7-13-19(24-14-16 -8-3-1-4-9-16)20(18)25-15 -17-10-5-2-6-11-17/h1-13H ,14-15H2,(H,22,23); GYEYPHBTKAEWHH-UHFFFAOYSA-N |
c1ccc(cc1)COc2cccc(c2OCc3ccccc3)C(=O)O; OC(=O)c1cccc(OCc2ccccc2)c1OCc3ccccc3; O= C(O)c1cccc(OCc2ccccc2)c1OCc1ccccc1 |
2,3-bis(benzyloxy)benzoic acid |
| 46020 | WLC | 0 | C21 H26 O8 | InChI=1S/C21H26O8/c1-26-1 6-8-12(9-17(27-2)19(16)25 )20-14(10-23)13-6-11(15(2 4)4-5-22)7-18(28-3)21(13) 29-20/h6-9,14-15,20,22-25 H,4-5,10H2,1-3H3/t14-,15+ ,20+/m1/s1; RUDPHTXEXRMBNX-SIFCLUCFSA-N |
COc1cc(cc(c1O)OC)C2C(c3cc(cc(c3O2)OC)C(C CO)O)CO; COc1cc(cc(c1O)OC)[C@H]2[C@@H](c 3cc(cc(c3O2)OC)[C@H](CCO)O)CO; COc1cc(cc (OC)c1O)[C@@H]2Oc3c(OC)cc(cc3[C@H]2CO)[C @@H](O)CCO; COc1cc(cc(OC)c1O)[CH]2Oc3c(O C)cc(cc3[CH]2CO)[CH](O)CCO; OCCC(O)c1cc2 c(OC(C2CO)c2cc(OC)c(O)c(OC)c2)c(c1)OC |
(1S)-1-[(2R,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propane-1,3-diol |
| 46021 | WLD ZINC000000576510 |
1 | C10 H13 Cl2 N O | InChI=1S/C10H13Cl2NO/c1-7 (14)5-13-6-8-9(11)3-2-4-1 0(8)12/h2-4,7,13-14H,5-6H 2,1H3/t7-/m0/s1; BNJMFYUVZZATLR-ZETCQYMHSA-N |
C[C@@H](CNCc1c(cccc1Cl)Cl)O; C[CH](O)CNC c1c(Cl)cccc1Cl; C[C@H](O)CNCc1c(Cl)cccc1 Cl; CC(CNCc1c(cccc1Cl)Cl)O; c1c(c(c(cc1) Cl)CNCC(C)O)Cl |
(2S)-1-{[(2,6-dichlorophenyl)methyl]amino}propan-2-ol |
| 46022 | WLE ZINC000012894502 |
1 | C14 H15 N3 O4 S | InChI=1S/C14H15N3O4S/c1-2 1-12-4-2-3-11(9-12)17-14( 18)16-10-5-7-13(8-6-10)22 (15,19)20/h2-9H,1H3,(H2,1 5,19,20)(H2,16,17,18); POERGDGPHIWSKB-UHFFFAOYSA-N |
O=S(N)(=O)c1ccc(NC(=O)Nc2cccc(OC)c2)cc1; COc1cccc(NC(=O)Nc2ccc(cc2)[S](N)(=O)=O) c1; COc1cccc(c1)NC(=O)Nc2ccc(cc2)S(=O)(= O)N |
4-[(3-methoxyphenyl)carbamamido]benzene-1-sulfonamide |
| 46023 | WLF | 1 | C14 H14 Cl F3 N2 O3 | InChI=1S/C14H14ClF3N2O3/c 15-8-3-4-10(9(7-8)14(16,1 7)18)19-12(23)20-13(11(21 )22)5-1-2-6-13/h3-4,7H,1- 2,5-6H2,(H,21,22)(H2,19,2 0,23); ODLNGMALGLLBFG-UHFFFAOYSA-N |
c1cc(c(cc1Cl)C(F)(F)F)NC(=O)NC2(CCCC2)C( =O)O; OC(=O)C1(CCCC1)NC(=O)Nc2ccc(Cl)cc2 C(F)(F)F; O=C(NC1(CCCC1)C(=O)O)Nc1ccc(Cl )cc1C(F)(F)F |
1-{[4-chloro-2-(trifluoromethyl)phenyl]carbamamido}cyclopentane-1-carboxylic acid |
| 46024 | WLG ZINC000334457859 |
3 | C10 H15 F2 N O2 | InChI=1S/C10H15F2NO2/c11- 9(12)15-6-8(14)13-5-1-2-1 0(7-13)3-4-10/h9H,1-7H2; QAUGUVLOVUPMNO-UHFFFAOYSA-N |
C1CC2(CC2)CN(C1)C(=O)COC(F)F; FC(F)OCC(= O)N1CCCC2(CC2)C1; C2CN(CC1(CC1)C2)C(COC( F)F)=O |
1-(5-azaspiro[2.5]octan-5-yl)-2-(difluoromethoxy)ethan-1-one |
| 46025 | WLH CHEMBL3593716 ZINC000005051844 |
2 | C13 H20 N4 O | InChI=1S/C13H20N4O/c1-16- 6-8-17(9-7-16)13-14-11-5- 3-2-4-10(11)12(18)15-13/h 2-9H2,1H3,(H,14,15,18); SQCWABLHLAOJBR-UHFFFAOYSA-N |
CN1CCN(CC1)C2=NC3=C(CCCC3)C(=O)N2 | 2-(4-METHYLPIPERAZIN-1-YL)-3,4,5,6,7,8-HEXAHYDROQUINAZOLIN-4-ONE |
| 46026 | WLI ZINC000018283077 |
0 | C22 H26 O8 | InChI=1S/C22H26O8/c1-25-1 5-5-11(6-16(26-2)19(15)23 )21-13-9-30-22(14(13)10-2 9-21)12-7-17(27-3)20(24)1 8(8-12)28-4/h5-8,13-14,21 -24H,9-10H2,1-4H3/t13-,14 +,21-,22-/m1/s1; KOWMJRJXZMEZLD-IETVQMFBSA-N |
COc1cc(cc(OC)c1O)[CH]2OC[CH]3[CH]2CO[CH] 3c4cc(OC)c(O)c(OC)c4; COc1cc(cc(c1O)OC)[ C@@H]2[C@@H]3CO[C@@H]([C@H]3CO2)c4cc(c(c (c4)OC)O)OC; COc1cc(cc(c1O)OC)C2C3COC(C3 CO2)c4cc(c(c(c4)OC)O)OC; COc1cc(cc(OC)c1 O)C1OCC2C1COC2c1cc(OC)c(O)c(OC)c1; COc1c c(cc(OC)c1O)[C@H]2OC[C@@H]3[C@@H]2CO[C@@ H]3c4cc(OC)c(O)c(OC)c4 |
4,4'-[(1S,3aR,4S,6aS)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis(2,6-dimethoxyphenol) |
| 46027 | WLJ ZINC000000035195 |
5 | C13 H15 F2 N O | InChI=1S/C13H15F2NO/c14-1 0-6-5-7-11(15)12(10)13(17 )16-8-3-1-2-4-9-16/h5-7H, 1-4,8-9H2; RRINWFXOXXUQGK-UHFFFAOYSA-N |
Fc1cccc(F)c1C(=O)N2CCCCCC2; c1cc(c(c(c1) F)C(=O)N2CCCCCC2)F; C1CN(CCCC1)C(c2c(ccc c2F)F)=O |
(azepan-1-yl)(2,6-difluorophenyl)methanone |
| 46028 | WLK CHEMBL4876338 |
1 | C24 H23 N7 O S | InChI=1S/C24H23N7OS/c32-2 3(22-25-11-13-33-22)30-12 -9-18(14-30)27-24-26-10-8 -20(29-24)31-15-19(16-6-7 -16)28-21(31)17-4-2-1-3-5 -17/h1-5,8,10-11,13,15-16 ,18H,6-7,9,12,14H2,(H,26, 27,29)/t18-/m1/s1; WMOACOPVFVMARL-GOSISDBHSA-N |
c1ccc(cc1)c2nc(cn2c3ccnc(n3)NC4CCN(C4)C( =O)c5nccs5)C6CC6; O=C(N1CC[C@H](C1)Nc2nc cc(n2)n3cc(nc3c4ccccc4)C5CC5)c6sccn6; O= C(N1CC[CH](C1)Nc2nccc(n2)n3cc(nc3c4ccccc 4)C5CC5)c6sccn6; c1ccc(cc1)c2nc(cn2c3ccn c(n3)N[C@@H]4CCN(C4)C(=O)c5nccs5)C6CC6; O=C(N1CC(Nc2nc(ccn2)n2cc(nc2c2ccccc2)C2C C2)CC1)c1nccs1 |
[(3R)-3-{[(4M)-4-(4-cyclopropyl-2-phenyl-1H-imidazol-1-yl)pyrimidin-2-yl]amino}pyrrolidin-1-yl](1,3-thiazol-2-yl)methanone |
| 46029 | WLL CHEMBL3337881 ZINC000098209577 |
2 | C15 H13 N3 O3 S | InChI=1S/C15H13N3O3S/c1-2 1-10-4-2-3-9(7-10)8-16-14 (20)12-17-13(19)11-5-6-22 -15(11)18-12/h2-7H,8H2,1H 3,(H,16,20)(H,17,18,19); JBLVGKQIAQNLEM-UHFFFAOYSA-N |
COc1cccc(CNC(=O)C2=Nc3sccc3C(=O)N2)c1; O =C(C2=Nc1sccc1C(=O)N2)NCc3cccc(OC)c3; CO c1cccc(c1)CNC(=O)C2=Nc3c(ccs3)C(=O)N2 |
N-(3-methoxybenzyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-2-carboxamide |
| 46030 | WLM ZINC000064744288 |
6 | C21 H23 Cl N4 O4 S2 | InChI=1S/C21H23ClN4O4S2/c 1-13(2)20-24-25-21(31-20) 26-32(28,29)16-7-4-14(5-8 -16)10-11-23-19(27)17-12- 15(22)6-9-18(17)30-3/h4-9 ,12-13H,10-11H2,1-3H3,(H, 23,27)(H,25,26); KKIKKQSSRVPOIY-UHFFFAOYSA-N |
CC(C)c1nnc(s1)NS(=O)(=O)c2ccc(cc2)CCNC(= O)c3cc(ccc3OC)Cl; COc1ccc(Cl)cc1C(=O)NCC c2ccc(cc2)[S](=O)(=O)Nc3sc(nn3)C(C)C |
5-CHLORO-2-METHOXY-N-[2-[4-[(5-PROPAN-2-YL-1,3,4-THIADIAZOL-2-YL)SULFAMOYL]PHENYL]ETHYL]BENZAMIDE |
| 46031 | WLN | 1 | C16 H18 Cl N3 O3 | InChI=1S/C16H18ClN3O3/c1- 19-15(21)13(10-11-3-2-4-1 2(17)9-11)14(18-16(19)22) 20-5-7-23-8-6-20/h2-4,9,2 1H,5-8,10H2,1H3; NJIJWHPQTQDVAZ-UHFFFAOYSA-N |
CN1C(=C(Cc2cccc(Cl)c2)C(=NC1=O)N3CCOCC3) O; Clc1cccc(c1)CC=1C(=NC(=O)N(C)C=1O)N1C COCC1; CN1C(=C(C(=NC1=O)N2CCOCC2)Cc3cccc (c3)Cl)O |
5-[(3-chlorophenyl)methyl]-6-hydroxy-1-methyl-4-(morpholin-4-yl)pyrimidin-2(1H)-one |
| 46032 | WLO | 0 | C11 H16 O5 | InChI=1S/C11H16O5/c1-15-9 -5-7(8(13)3-4-12)6-10(16- 2)11(9)14/h5-6,8,12-14H,3 -4H2,1-2H3/t8-/m0/s1; VQYYQUAHCMYHFL-QMMMGPOBSA-N |
COc1cc(cc(OC)c1O)[C@@H](O)CCO; COc1cc(cc (c1O)OC)[C@H](CCO)O; COc1cc(cc(c1O)OC)C( CCO)O; COc1cc(cc(OC)c1O)[CH](O)CCO; COc1 cc(cc(OC)c1O)C(O)CCO |
(1S)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol |
| 46033 | WLP CHEMBL3560357 ZINC000000404801 |
1 | C6 H5 Cl S | InChI=1S/C6H5ClS/c7-5-3-1 -2-4-6(5)8/h1-4,8H; PWOBDMNCYMQTCE-UHFFFAOYSA-N |
c1cccc(c1Cl)S; Sc1ccccc1Cl; c1ccc(c(c1)S )Cl |
2-chlorobenzene-1-thiol |
| 46034 | WLQ CHEMBL5425106 |
3 | C25 H30 N4 O4 | InChI=1S/C25H30N4O4/c1-16 -9-19(21-3-2-8-27-28-21)1 1-20(10-16)26-12-17-4-6-1 8(7-5-17)13-29-14-23(31)2 5(33)24(32)22(29)15-30/h2 -11,22-26,30-33H,12-15H2, 1H3/t22-,23+,24-,25-/m1/s 1; SHHWQLKUVLOCSD-ZFFYZDHPSA-N |
Cc1cc(NCc2ccc(CN3C[CH](O)[CH](O)[CH](O)[ CH]3CO)cc2)cc(c1)c4cccnn4; Cc1cc(cc(c1)N Cc1ccc(cc1)CN1CC(O)C(O)C(O)C1CO)c1cccnn1 ; Cc1cc(cc(c1)NCc2ccc(cc2)CN3C[C@@H]([C@ H]([C@@H]([C@H]3CO)O)O)O)c4cccnn4; Cc1cc (cc(c1)NCc2ccc(cc2)CN3CC(C(C(C3CO)O)O)O) c4cccnn4; Cc1cc(NCc2ccc(CN3C[C@H](O)[C@@ H](O)[C@H](O)[C@H]3CO)cc2)cc(c1)c4cccnn4 |
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[4-({[(5P)-3-methyl-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol |
| 46035 | WLR | 1 | C15 H17 F3 O3 | InChI=1S/C15H17F3O3/c16-1 5(17,18)11-5-3-6-12(8-11) 21-9-10-4-1-2-7-13(10)14( 19)20/h3,5-6,8,10,13H,1-2 ,4,7,9H2,(H,19,20)/t10-,1 3-/m0/s1; YNPDPYFNICZYBQ-GWCFXTLKSA-N |
OC(=O)[C@H]1CCCC[C@H]1COc2cccc(c2)C(F)(F )F; OC(=O)[CH]1CCCC[CH]1COc2cccc(c2)C(F) (F)F; c1cc(cc(c1)OCC2CCCCC2C(=O)O)C(F)(F )F; FC(F)(F)c1cc(OCC2CCCCC2C(=O)O)ccc1; c1cc(cc(c1)OC[C@@H]2CCCC[C@@H]2C(=O)O)C( F)(F)F |
(1S,2R)-2-{[3-(trifluoromethyl)phenoxy]methyl}cyclohexane-1-carboxylic acid |
| 46036 | WLS CHEMBL1906955 ZINC000057360161 |
2 | C11 H12 N2 S | InChI=1S/C11H12N2S/c1-2-1 1(14-7-1)9-13-8-10-3-5-12 -6-4-10/h1-7,13H,8-9H2; FQIVJKQSUFZNMO-UHFFFAOYSA-N |
c1cc(sc1)CNCc2ccncc2; C(NCc1ccncc1)c2scc c2; c1(cccs1)CNCc2ccncc2 |
1-(pyridin-4-yl)-N-[(thiophen-2-yl)methyl]methanamine |
| 46037 | WLU ZINC000098209578 |
0 | C7 H15 N O3 | InChI=1S/C7H15NO3/c1-5(4- 9)3-6(8-2)7(10)11/h5-6,8- 9H,3-4H2,1-2H3,(H,10,11)/ t5-,6+/m1/s1; CVXBLRFZEQMDMI-RITPCOANSA-N |
C[C@H](C[C@@H](C(=O)O)NC)CO; CN[CH](C[CH ](C)CO)C(O)=O; CN[C@@H](C[C@@H](C)CO)C(O )=O; O=C(O)C(NC)CC(C)CO; CC(CC(C(=O)O)NC )CO |
(4R)-5-hydroxy-N-methyl-L-leucine |
| 46038 | WLV ZINC000000128333 |
1 | C14 H12 F N O2 | InChI=1S/C14H12FNO2/c15-1 1-5-4-6-12(9-11)16-14(17) 10-18-13-7-2-1-3-8-13/h1- 9H,10H2,(H,16,17); VTCNQCNGFQNSAO-UHFFFAOYSA-N |
c1ccc(cc1)OCC(=O)Nc2cccc(c2)F; Fc1cccc(N C(=O)COc2ccccc2)c1; C(Oc1ccccc1)C(=O)Nc2 cccc(c2)F |
N-(3-fluorophenyl)-2-phenoxyacetamide |
| 46039 | WLW | 1 | C49 H47 Cl F N7 O5 S | InChI=1S/C49H47ClFN7O5S/c 1-30-37-14-11-33(44(30)50 )27-58(23-22-57-20-18-56( 2)19-21-57)26-31-8-15-39( 62-28-36-16-17-52-46(55-3 6)38-6-4-5-7-40(38)61-3)3 4(24-31)25-41(49(59)60)63 -47-43-42(37)45(64-48(43) 54-29-53-47)32-9-12-35(51 )13-10-32/h4-17,24,29,41H ,18-23,25-28H2,1-3H3,(H,5 9,60)/t41-/m1/s1; QJRYSHRMBBGWBX-VQJSHJPSSA-N |
Cc1c-2ccc(c1Cl)CN(Cc3ccc(c(c3)C[C@@H](Oc 4c5c2c(sc5ncn4)c6ccc(cc6)F)C(=O)O)OCc7cc nc(n7)c8ccccc8OC)CCN9CCN(CC9)C; COc1cccc c1c2nccc(COc3ccc4CN(CCN5CCN(C)CC5)Cc6ccc (c(C)c6Cl)c7c(sc8ncnc(O[C@H](Cc3c4)C(O)= O)c78)c9ccc(F)cc9)n2; COc1ccccc1c1nccc(n 1)COc1ccc2cc1CC(Oc1ncnc3sc(c(c13)c1ccc(C N(CCN3CCN(C)CC3)C2)c(Cl)c1C)c1ccc(F)cc1) C(=O)O; Cc1c-2ccc(c1Cl)CN(Cc3ccc(c(c3)CC (Oc4c5c2c(sc5ncn4)c6ccc(cc6)F)C(=O)O)OCc 7ccnc(n7)c8ccccc8OC)CCN9CCN(CC9)C; COc1c cccc1c2nccc(COc3ccc4CN(CCN5CCN(C)CC5)Cc6 ccc(c(C)c6Cl)c7c(sc8ncnc(O[CH](Cc3c4)C(O )=O)c78)c9ccc(F)cc9)n2 |
(7R,20P)-18-chloro-1-(4-fluorophenyl)-10-{[(2M)-2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy}-19-methyl-15-[2-(4-methylpiperazin-1-yl)ethyl]-7,8,15,16-tetrahydro-14H-17,20-etheno-9,13-(metheno)-6-oxa-2-thia-3,5,15-triazacyclooctadeca[1,2,3-cd]indene-7-carboxylic acid |
| 46040 | WLX CHEMBL61743 ZINC000000157801 |
2 | C9 H8 N2 | InChI=1S/C9H8N2/c10-9-5-7 -3-1-2-4-8(7)6-11-9/h1-6H ,(H2,10,11); VYCKDIRCVDCQAE-UHFFFAOYSA-N |
c1ccc2cnc(cc2c1)N; Nc1cc2ccccc2cn1 | isoquinolin-3-amine |
| 46041 | WLY ZINC000000578068 |
5 | C14 H19 N O2 | InChI=1S/C14H19NO2/c1-11- 4-6-12(7-5-11)9-14(16)15- 10-13-3-2-8-17-13/h4-7,13 H,2-3,8-10H2,1H3,(H,15,16 )/t13-/m0/s1; GNNODMPIMQHVQL-ZDUSSCGKSA-N |
Cc1ccc(cc1)CC(=O)NCC2CCCO2; Cc1ccc(cc1)C C(=O)NC[C@@H]2CCCO2; Cc1ccc(CC(=O)NC[CH] 2CCCO2)cc1; C(NC(Cc1ccc(cc1)C)=O)C2CCCO2 ; Cc1ccc(CC(=O)NC[C@@H]2CCCO2)cc1 |
2-(4-methylphenyl)-N-{[(2S)-oxolan-2-yl]methyl}acetamide |
| 46042 | WLZ | 1 | C18 H21 F O7 | InChI=1S/C18H21FO7/c1-9-5 -6-12(19)16(23)17(24)13(2 1)4-2-3-10-7-11(20)8-14(2 2)15(10)18(25)26-9/h2-3,7 -9,12-13,17,20-22,24H,4-6 H2,1H3/t9-,12-,13-,17?/m0 /s1; LQHQYHXOZHHFLO-AJSUZMALSA-N |
C[CH]1CC[CH](F)C(=O)[CH](O)[CH](O)CC=Cc2 cc(O)cc(O)c2C(=O)O1; CC1CCC(C(=O)C(C(CC= Cc2cc(cc(c2C(=O)O1)O)O)O)O)F; C[C@H]1CC[ C@H](C(=O)[C@H]([C@H](C/C=C/c2cc(cc(c2C( =O)O1)O)O)O)O)F; C[C@H]1CC[C@@H](F)C(=O) [C@@H](O)[C@@H](O)C\C=C\c2cc(O)cc(O)c2C( =O)O1 |
(4~{S},7~{R},9~{S},10~{S},12~{E})-7-fluoranyl-4-methyl-9,10,16,18-tetrakis(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione |
| 46043 | WM0 CHEMBL5424331 |
2 | C26 H34 N4 O7 | InChI=1S/C26H34N4O7/c31-1 3-23-25(33)26(34)24(32)12 -28(23)11-17-3-1-16(2-4-1 7)10-27-21-8-7-18(9-22(21 )30(35)36)29-19-5-6-20(29 )15-37-14-19/h1-4,7-9,19- 20,23-27,31-34H,5-6,10-15 H2/t19-,20+,23-,24+,25-,2 6-/m1/s1; KLMRKLAEGBJCCT-BRHPATDUSA-N |
c1cc(ccc1CNc2ccc(cc2[N+](=O)[O-])N3[C@@H ]4CC[C@H]3COC4)CN5C[C@@H]([C@H]([C@@H]([ C@H]5CO)O)O)O; c1cc(ccc1CNc2ccc(cc2[N+]( =O)[O-])N3C4CCC3COC4)CN5CC(C(C(C5CO)O)O) O; OC[CH]1[CH](O)[CH](O)[CH](O)CN1Cc2ccc (CNc3ccc(cc3[N+]([O-])=O)N4[CH]5CC[CH]4C OC5)cc2; OC[C@@H]1[C@@H](O)[C@H](O)[C@@H ](O)CN1Cc2ccc(CNc3ccc(cc3[N+]([O-])=O)N4 [C@@H]5CC[C@H]4COC5)cc2; OCC1C(O)C(O)C(O )CN1Cc1ccc(cc1)CNc1ccc(cc1[N+]([O-])=O)N 1C2CCC1COC2 |
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[4-({2-nitro-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]anilino}methyl)phenyl]methyl}piperidine-3,4,5-triol |
| 46044 | WM1 ZINC000000388048 |
2 | C6 H6 N2 O | InChI=1S/C6H6N2O/c7-6(9)5 -3-1-2-4-8-5/h1-4H,(H2,7, 9); IBBMAWULFFBRKK-UHFFFAOYSA-N |
O=C(N)c1ncccc1; c1ccnc(c1)C(=O)N; NC(=O) c1ccccn1 |
pyridine-2-carboxamide; Picolinamide; 2-Pyridinecarboxamide |
| 46045 | WM2 CHEMBL366975 ZINC000000157404 |
1 | C7 H13 N O | InChI=1S/C7H13NO/c8-7(9)6 -4-2-1-3-5-6/h6H,1-5H2,(H 2,8,9); PNZXMIKHJXIPEK-UHFFFAOYSA-N |
NC(=O)C1CCCCC1; O=C(N)C1CCCCC1; C1CCC(CC 1)C(=O)N |
cyclohexanecarboxamide; Hexahydrobenzamide |
| 46046 | WM3 ZINC000000154607 |
1 | C6 H8 N2 O2 S | InChI=1S/C6H8N2O2S/c7-8-1 1(9,10)6-4-2-1-3-5-6/h1-5 ,8H,7H2; VJRITMATACIYAF-UHFFFAOYSA-N |
O=S(=O)(NN)c1ccccc1; c1ccc(cc1)S(=O)(=O) NN; NN[S](=O)(=O)c1ccccc1 |
benzenesulfonohydrazide |
| 46047 | WM4 CHEMBL125369 ZINC000000115752 |
1 | C7 H8 N2 O | InChI=1S/C7H8N2O/c8-9-7(1 0)6-4-2-1-3-5-6/h1-5H,8H2 ,(H,9,10); WARCRYXKINZHGQ-UHFFFAOYSA-N |
c1ccc(cc1)C(=O)NN; O=C(NN)c1ccccc1; NNC( =O)c1ccccc1 |
benzohydrazide |
| 46048 | WM5 CHEMBL2043299 ZINC000003173666 |
1 | C14 H13 N O3 | InChI=1S/C14H13NO3/c1-18- 13-9-5-4-8-12(13)15-11-7- 3-2-6-10(11)14(16)17/h2-9 ,15H,1H3,(H,16,17); FPIMZRVJKYCPAX-UHFFFAOYSA-N |
COc1ccccc1Nc1ccccc1C(=O)O; COc1ccccc1Nc2 ccccc2C(=O)O; COc1ccccc1Nc2ccccc2C(O)=O |
2-(2-methoxyanilino)benzoic acid |
| 46049 | WM6 | 1 | C16 H20 O9 | InChI=1S/C16H20O9/c17-8-5 -10(19)13-12(6-8)25-7-11( 20)15(22)14(21)9(18)3-1-2 -4-24-16(13)23/h5-6,11,14 -15,17,19-22H,1-4,7H2/t11 -,14+,15+/m1/s1; JTDNYLVWHABXBF-UGFHNGPFSA-N |
O[CH]1COc2cc(O)cc(O)c2C(=O)OCCCCC(=O)[CH ](O)[CH]1O; c1c(cc2c(c1O)C(=O)OCCCCC(=O) C(C(C(CO2)O)O)O)O; c1c(cc2c(c1O)C(=O)OCC CCC(=O)[C@H]([C@H]([C@@H](CO2)O)O)O)O; O [C@@H]1COc2cc(O)cc(O)c2C(=O)OCCCCC(=O)[C @@H](O)[C@H]1O |
(4~{R},5~{S},6~{S})-4,5,6,15,17-pentakis(oxidanyl)-2,12-dioxabicyclo[12.4.0]octadeca-1(14),15,17-triene-7,13-dione |
| 46050 | WM7 ZINC000022198599 |
2 | C11 H16 N2 | InChI=1S/C11H16N2/c1-2-4- 10(5-3-1)8-13-11-6-7-12-9 -11/h1-5,11-13H,6-9H2/t11 -/m0/s1; NFLXIAUKMQBTMN-NSHDSACASA-N |
c1ccc(cc1)CNC2CCNC2; C1C[CH](CN1)NCc2ccc cc2; c1ccc(cc1)CN[C@H]2CCNC2; c2cccc(CNC 1CCNC1)c2; C1C[C@@H](CN1)NCc2ccccc2 |
(3S)-N-benzylpyrrolidin-3-amine |
| 46051 | WM8 CHEMBL1348320 ZINC000000318831 |
2 | C13 H18 Cl N O2 | InChI=1S/C13H18ClNO2/c1-8 (2)15-12(16)7-17-11-5-9(3 )13(14)10(4)6-11/h5-6,8H, 7H2,1-4H3,(H,15,16); TXTLOPLGMCQMHP-UHFFFAOYSA-N |
Cc1cc(cc(c1Cl)C)OCC(=O)NC(C)C; CC(C)NC(= O)COc1cc(C)c(Cl)c(C)c1 |
2-(4-chloranyl-3,5-dimethyl-phenoxy)-~{N}-propan-2-yl-ethanamide |
| 46052 | WM9 ZINC000095920533 |
1 | C17 H17 Cl N2 O | InChI=1S/C17H17ClN2O/c1-1 7(20-16(19)8-9-21-17)14-6 -2-4-12(10-14)13-5-3-7-15 (18)11-13/h2-7,10-11H,8-9 H2,1H3,(H2,19,20)/t17-/m0 /s1; DAWFJSNCVYTRMO-KRWDZBQOSA-N |
C[C@]1(OCCC(=N1)N)c2cccc(c2)c3cccc(Cl)c3 ; Clc1cccc(c1)c2cc(ccc2)C3(N=C(N)CCO3)C; CC1(N=C(CCO1)N)c2cccc(c2)c3cccc(c3)Cl; C[C@@]1(N=C(CCO1)N)c2cccc(c2)c3cccc(c3)C l; C[C]1(OCCC(=N1)N)c2cccc(c2)c3cccc(Cl) c3 |
(2S)-2-[3-(3-chlorophenyl)phenyl]-2-methyl-5,6-dihydro-1,3-oxazin-4-amine |
| 46053 | WMA | 2 | C15 H17 N3 O2 | InChI=1S/C15H17N3O2/c1-2- 11-14(19)18-13(15(20)17-1 1)7-9-8-16-12-6-4-3-5-10( 9)12/h3-6,8,11,13,16H,2,7 H2,1H3,(H,17,20)(H,18,19) /t11-,13-/m0/s1; BLROIZPIUOLTDB-AAEUAGOBSA-N |
CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N C1=O; CC[C@H]1C(=O)N[C@H](C(=O)N1)Cc2c[n H]c3c2cccc3; CCC1C(=O)NC(C(=O)N1)Cc2c[nH ]c3c2cccc3; n2c3ccccc3c(CC1C(NC(C(=O)N1) CC)=O)c2; CC[CH]1NC(=O)[CH](Cc2c[nH]c3cc ccc23)NC1=O |
(3S,6S)-3-ethyl-6-[(1H-indol-3-yl)methyl]piperazine-2,5-dione |
| 46054 | WMB CHEMBL5995267 |
1 | C20 H21 N3 O5 S | InChI=1S/C20H21N3O5S/c24- 17(13-9-27-8-7-11(13)20(2 5)26)22-19-15(12-3-1-2-4- 14(12)29-19)18-21-16(23-2 8-18)10-5-6-10/h10H,1-9H2 ,(H,22,24)(H,25,26); LYHCQWUDTPXZGL-UHFFFAOYSA-N |
O=C(O)C=1CCOCC=1C(=O)Nc1sc2CCCCc2c1c1nc( no1)C1CC1; C1CCc2c(c(c(s2)NC(=O)C3=C(CCO C3)C(=O)O)c4nc(no4)C5CC5)C1; OC(=O)C1=C( COCC1)C(=O)Nc2sc3CCCCc3c2c4onc(n4)C5CC5 |
5-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-3,6-dihydro-2H-pyran-4-carboxylic acid |
| 46055 | WMC | 1 | C16 H20 O8 | InChI=1S/C16H20O8/c17-9-7 -12(20)14-13(8-9)23-6-4-1 1(19)15(21)10(18)3-1-2-5- 24-16(14)22/h7-8,11,15,17 ,19-21H,1-6H2; ZJNGIMKXODSFLG-UHFFFAOYSA-N |
c1c(cc2c(c1O)C(=O)OCCCCC(=O)C(C(CCO2)O)O )O; O[CH]1CCOc2cc(O)cc(O)c2C(=O)OCCCCC(= O)[CH]1O; c1c(cc2c(c1O)C(=O)OCCCCC(=O)[C @H]([C@H](CCO2)O)O)O; O[C@H]1CCOc2cc(O)c c(O)c2C(=O)OCCCCC(=O)[C@H]1O |
(5~{S},6~{S})-5,6,15,17-tetrakis(oxidanyl)-2,12-dioxabicyclo[12.4.0]octadeca-1(14),15,17-triene-7,13-dione |
| 46056 | WMD ZINC000022120800 |
1 | C12 H17 F N2 | InChI=1S/C12H17FN2/c1-10( 15-8-6-14-7-9-15)11-4-2-3 -5-12(11)13/h2-5,10,14H,6 -9H2,1H3/t10-/m1/s1; UIJNEACQJVSKLI-SNVBAGLBSA-N |
c2c(C(C)N1CCNCC1)c(ccc2)F; CC(c1ccccc1F) N2CCNCC2; C[C@H](c1ccccc1F)N2CCNCC2; C[C H](N1CCNCC1)c2ccccc2F; C[C@@H](N1CCNCC1) c2ccccc2F |
1-[(1R)-1-(2-fluorophenyl)ethyl]piperazine |
| 46057 | WME CHEMBL6033457 |
4 | C53 H51 Cl2 F N6 O9 S | InChI=1S/C53H51Cl2FN6O9S/ c1-30-43-31(2)47(55)48(46 (30)54)70-39(24-62-18-16- 61(3)17-19-62)27-68-38-12 -13-41(69-25-36-14-15-57- 50(60-36)33-6-10-37(11-7- 33)67-28-40-26-65-20-21-6 6-40)34(22-38)23-42(53(63 )64)71-51-45-44(43)49(72- 52(45)59-29-58-51)32-4-8- 35(56)9-5-32/h4-15,22,29, 39-40,42H,16-21,23-28H2,1 -3H3,(H,63,64)/t39-,40-,4 2-/m1/s1; BOMNURVTAHAEBQ-KWIIHVIGSA-N |
CN1CCN(CC1)C[C@@H]2COc3ccc(OCc4ccnc(n4)c 5ccc(OC[C@H]6COCCO6)cc5)c(C[C@@H](Oc7ncn c8sc(c9ccc(F)cc9)c(c%10c(C)c(Cl)c(O2)c(C l)c%10C)c78)C(O)=O)c3; CN1CCN(CC1)CC1Oc2 c(Cl)c(C)c(c3c4c(ncnc4sc3c3ccc(F)cc3)OC( Cc3cc(OC1)ccc3OCc1ccnc(n1)c1ccc(OCC3COCC O3)cc1)C(=O)O)c(C)c2Cl; Cc1c-2c(c(c(c1Cl )OC(COc3ccc(c(c3)CC(Oc4c5c2c(sc5ncn4)c6c cc(cc6)F)C(=O)O)OCc7ccnc(n7)c8ccc(cc8)OC C9COCCO9)CN1CCN(CC1)C)Cl)C; Cc1c-2c(c(c( c1Cl)O[C@@H](COc3ccc(c(c3)C[C@@H](Oc4c5c 2c(sc5ncn4)c6ccc(cc6)F)C(=O)O)OCc7ccnc(n 7)c8ccc(cc8)OC[C@H]9COCCO9)CN1CCN(CC1)C) Cl)C; CN1CCN(CC1)C[CH]2COc3ccc(OCc4ccnc( n4)c5ccc(OC[CH]6COCCO6)cc5)c(C[CH](Oc7nc nc8sc(c9ccc(F)cc9)c(c%10c(C)c(Cl)c(O2)c( Cl)c%10C)c78)C(O)=O)c3 |
(7R,16R)-19,23-dichloro-10-{[2-(4-{[(2R)-1,4-dioxan-2-yl]methoxy}phenyl)pyrimidin-4-yl]methoxy}-1-(4-fluorophenyl)-20,22-dimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7,8,15,16-tetrahydro-18,21-etheno-13,9-(metheno)-6,14,17-trioxa-2-thia-3,5-diazacyclononadeca[1,2,3-cd]indene-7-carboxylic acid |
| 46058 | WMF | 1 | C18 H15 N O3 | InChI=1S/C18H15NO3/c20-15 -10-11-19(18(21)12-15)13- 14-6-4-5-9-17(14)22-16-7- 2-1-3-8-16/h1-12,20H,13H2; WZQILBDOYMFELL-UHFFFAOYSA-N |
OC=1C=CN(Cc2ccccc2Oc2ccccc2)C(=O)C=1; OC 1=CC(=O)N(Cc2ccccc2Oc3ccccc3)C=C1; c1ccc (cc1)Oc2ccccc2CN3C=CC(=CC3=O)O |
4-hydroxy-1-[(2-phenoxyphenyl)methyl]pyridin-2(1H)-one |
| 46059 | WMG ZINC000022120796 |
1 | C12 H17 F N2 | InChI=1S/C12H17FN2/c1-10( 15-8-6-14-7-9-15)11-4-2-3 -5-12(11)13/h2-5,10,14H,6 -9H2,1H3/t10-/m0/s1; UIJNEACQJVSKLI-JTQLQIEISA-N |
C[C@@H](c1ccccc1F)N2CCNCC2; c2c(C(C)N1CC NCC1)c(ccc2)F; C[C@H](N1CCNCC1)c2ccccc2F ; CC(c1ccccc1F)N2CCNCC2; C[CH](N1CCNCC1) c2ccccc2F |
1-[(1S)-1-(2-fluorophenyl)ethyl]piperazine |
| 46060 | WMH ZINC000006072431 |
0 | C3 H5 N3 | InChI=1S/C3H5N3/c1-6-3-2- 4-5-6/h2-3H,1H3; JWAWEQBUZOGIBZ-UHFFFAOYSA-N |
n1(nncc1)C; Cn1ccnn1 | 1-methyl-1H-1,2,3-triazole |
| 46061 | WMI | 1 | C18 H24 O7 | InChI=1S/C18H24O7/c1-10-4 -2-6-13(20)17(23)14(21)7- 3-5-11-8-12(19)9-15(22)16 (11)18(24)25-10/h8-10,14, 17,19,21-23H,2-7H2,1H3/t1 0-,14-,17?/m0/s1; HLPZXKVMGLUVBS-GNAKQSIWSA-N |
C[CH]1CCCC(=O)[CH](O)[CH](O)CCCc2cc(O)cc (O)c2C(=O)O1; C[C@H]1CCCC(=O)[C@H]([C@H] (CCCc2cc(cc(c2C(=O)O1)O)O)O)O; CC1CCCC(= O)C(C(CCCc2cc(cc(c2C(=O)O1)O)O)O)O; C[C@ H]1CCCC(=O)[C@@H](O)[C@@H](O)CCCc2cc(O)c c(O)c2C(=O)O1 |
(4~{S},9~{S},10~{S})-4-methyl-9,10,16,18-tetrakis(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione |
| 46062 | WMJ CHEMBL2178479 ZINC000095578670 |
2 | C17 H19 N5 O7 | InChI=1S/C17H19N5O7/c1-9- 8-21(17(26)20-15(9)24)14- 6-12(23)13(29-14)7-18-16( 25)19-10-2-4-11(5-3-10)22 (27)28/h2-5,8,12-14,23H,6 -7H2,1H3,(H2,18,19,25)(H, 20,24,26)/t12-,13+,14-/m0 /s1; GGXGAHUHZPSFRR-MJBXVCDLSA-N |
CC1=CN(C(=O)NC1=O)[C@@H]2C[C@@H]([C@H](O 2)CNC(=O)Nc3ccc(cc3)[N+](=O)[O-])O; CC1= CN([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc( cc3)[N+]([O-])=O)O2)C(=O)NC1=O; CC1=CN([ CH]2C[CH](O)[CH](CNC(=O)Nc3ccc(cc3)[N+]( [O-])=O)O2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O )C2CC(C(O2)CNC(=O)Nc3ccc(cc3)[N+](=O)[O- ])O; [O-][N+](=O)c1ccc(cc1)NC(=O)NCC3OC( N2C(=O)NC(=O)C(=C2)C)CC3O |
1-[[(2R,3S,5S)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl]-3-(4-nitrophenyl)urea |
| 46063 | WMK | 1 | C11 H15 N3 O7 | InChI=1S/C11H15N3O7/c12-8 -13-6-2-4-9(17,1-15)5-3(1 6)10(2,14-8)7(19-6)11(18, 20-4)21-5/h2-7,15-18H,1H2 ,(H3,12,13,14)/t2-,3+,4-, 5+,6+,7+,9+,10-,11+/m1/s1; STNXQECXKDMLJK-LQRXLWILSA-N |
C(C1(C2C3C4N=C(NC35C(C1OC(C5O4)(O2)O)O)N )O)O; NC1=N[CH]2O[CH]3[C]4(O)O[CH]5[CH]( O)[C]3(N1)[CH]2[CH](O4)[C]5(O)CO; NC=1NC 23C(O)C4OC5(O)OC(C2C(OC35)N=1)C4(O)CO; C ([C@@]1([C@H]2[C@@H]3[C@H]4N=C(N[C@@]35[ C@H]([C@@H]1O[C@]([C@H]5O4)(O2)O)O)N)O)O ; NC1=N[C@H]2O[C@@H]3[C@@]4(O)O[C@H]5[C@ H](O)[C@]3(N1)[C@@H]2[C@@H](O4)[C@@]5(O) CO |
(1R,2S,3S,4R,5R,9S,11S,12S,14R)-7-amino-2,4,12-trihydroxy-2-(hydroxymethyl)-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1~3,12~.0~5,11~.0~5,14~]pentadec-7-en-8-ium (non-preferred name); 4,9-anhydro-tetrodotoxin |
| 46064 | WML | 1 | C16 H20 Br N O3 | InChI=1S/C16H20BrNO3/c1-2 -3-4-5-6-11-14(16(20)21)1 2-9-10(17)7-8-13(12)18-15 (11)19/h7-9,11,14H,2-6H2, 1H3,(H,18,19)(H,20,21)/t1 1-,14+/m0/s1; DBAIWLVICDVEDN-SMDDNHRTSA-N |
CCCCCC[C@H]1[C@@H](C(O)=O)c2cc(Br)ccc2NC 1=O; CCCCCC[C@H]1[C@@H](c2cc(ccc2NC1=O)B r)C(=O)O; CCCCCCC1C(c2cc(ccc2NC1=O)Br)C( =O)O; O=C(O)C1c2cc(Br)ccc2NC(=O)C1CCCCCC ; CCCCCC[CH]1[CH](C(O)=O)c2cc(Br)ccc2NC1 =O |
(3S,4R)-6-bromo-3-hexyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid |
| 46065 | WMM CHEMBL1511860 ZINC000013683603 |
2 | C12 H11 N5 S2 | InChI=1S/C12H11N5S2/c1-2- 4-9(5-3-1)15-12-16-10(7-1 9-12)6-18-11-13-8-14-17-1 1/h1-5,7-8H,6H2,(H,15,16) (H,13,14,17); WLZCMHNSPJKOQN-UHFFFAOYSA-N |
n1c(csc1Nc2ccccc2)CSc3nncn3; c1ccc(cc1)N c2nc(cs2)CSc3[nH]cnn3; C(Sc1[nH]cnn1)c2c sc(Nc3ccccc3)n2 |
N-phenyl-4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]-1,3-thiazol-2-amine |
| 46066 | WMN | 1 | C19 H24 O7 | InChI=1S/C19H24O7/c1-11-5 -4-8-15(22)18(24)14(21)7- 3-2-6-12-9-13(20)10-16(23 )17(12)19(25)26-11/h2,6,9 -11,14,18,20-21,23-24H,3- 5,7-8H2,1H3/t11-,14?,18?/ m0/s1; INPRLQYRFJHNKB-JCDGYTILSA-N |
C[C@H]1CCCC(=O)[C@H]([C@H](CC/C=C/c2cc(c c(c2C(=O)O1)O)O)O)O; C[CH]1CCCC(=O)[CH]( O)[CH](O)CCC=Cc2cc(O)cc(O)c2C(=O)O1; C[C @H]1CCCC(=O)[C@@H](O)[C@@H](O)CC\C=C\c2c c(O)cc(O)c2C(=O)O1; CC1CCCC(=O)C(C(CCC=C c2cc(cc(c2C(=O)O1)O)O)O)O |
(4~{S},9~{S},10~{S},13~{E})-4-methyl-9,10,17,19-tetrakis(oxidanyl)-3-oxabicyclo[13.4.0]nonadeca-1(19),13,15,17-tetraene-2,8-dione |
| 46067 | WMO CHEMBL5440182 |
2 | C10 H14 N2 O4 S | InChI=1S/C10H14N2O4S/c1-1 6-7-6-12-10(13)8-2-4-9(5- 3-8)17(11,14)15/h2-5H,6-7 H2,1H3,(H,12,13)(H2,11,14 ,15); SZLZBDNEVKHWNT-UHFFFAOYSA-N |
COCCNC(=O)c1ccc(cc1)S(=O)(=O)N; COCCNC(= O)c1ccc(cc1)[S](N)(=O)=O; O=S(N)(=O)c1cc c(cc1)C(=O)NCCOC |
N-(2-methoxyethyl)-4-sulfamoylbenzamide |
| 46068 | WMP ZINC000263621231 |
1 | C24 H24 B N5 O9 P | InChI=1S/C24H24BN5O9P/c26 -22-18-23(28-11-27-22)30( 12-29-18)24-21-20(17(37-2 4)10-36-40(32,33)34)38-25 (39-21)16-8-14(6-7-15(16) 9-35-25)19(31)13-4-2-1-3- 5-13/h1-8,11-12,17,19-21, 24,31H,9-10H2,(H2,26,27,2 8)(H2,32,33,34)/q-1/t17-, 19+,20-,21+,24+,25-/m0/s1; XRLFSRQDERUGQF-ZZEVEECHSA-N |
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H](CO[P](O)( O)=O)[C@@H]4O[B-]5(OCc6ccc(cc56)[C@H](O) c7ccccc7)O[C@@H]34; [B-]12(c3cc(ccc3CO1) C(c4ccccc4)O)OC5C(OC(C5O2)n6cnc7c6ncnc7N )COP(=O)(O)O; [B-]12(c3cc(ccc3CO1)[C@@H] (c4ccccc4)O)O[C@H]5[C@@H](O[C@H]([C@@H]5 O2)n6cnc7c6ncnc7N)COP(=O)(O)O; Nc1ncnc2n (cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH]4O[B -]5(OCc6ccc(cc56)[CH](O)c7ccccc7)O[CH]34 |
[(1R,5R,6R,8S)-6-(6-aminopurin-9-yl)-3'-[(R)-oxidanyl(phenyl)methyl]spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-8-yl]methyl dihydrogen phosphate |
| 46069 | WMQ | 1 | C13 H10 N2 O3 S | InChI=1S/C13H10N2O3S/c16- 13(17)9-7-19-11(15-9)6-18 -10-3-1-2-8-4-5-14-12(8)1 0/h1-5,7,14H,6H2,(H,16,17 ); VCFUHAJTOVWERD-UHFFFAOYSA-N |
OC(=O)c1csc(COc2cccc3cc[nH]c23)n1; c1cc2 cc[nH]c2c(c1)OCc3nc(cs3)C(=O)O; O=C(O)c1 csc(COc2cccc3cc[NH]c23)n1 |
2-{[(1H-indol-7-yl)oxy]methyl}-1,3-thiazole-4-carboxylic acid |
| 46070 | WMR CHEMBL1502265 ZINC000006564525 |
1 | C15 H22 N4 S | InChI=1S/C15H22N4S/c1-4-5 -6-11-10-8-20-15(2,3)7-9( 10)12-13(16)18-19-14(12)1 7-11/h4-8H2,1-3H3,(H3,16, 17,18,19); MPWCUTPIYOWTII-UHFFFAOYSA-N |
CCCCc1c2c(c3c(n[nH]c3n1)N)CC(SC2)(C)C; C CCCc1nc2[nH]nc(N)c2c3CC(C)(C)SCc13 |
5-butyl-8,8-dimethyl-3,6,8,9-tetrahydropyrazolo[3,4-b]thiopyrano[4,3-d]pyridin-1-amine |
| 46071 | WMS ZINC000300945598 |
3 | C10 H10 F N3 S | InChI=1S/C10H10FN3S/c1-7- 13-5-10(15-7)6-14-9-2-8(1 1)3-12-4-9/h2-5,14H,6H2,1 H3; SSOIKBIBPGCZFT-UHFFFAOYSA-N |
Cc1ncc(s1)CNc2cc(cnc2)F; Cc1sc(CNc2cncc( F)c2)cn1 |
5-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine |
| 46072 | WMT | 1 | C17 H21 F O8 | InChI=1S/C17H21FO8/c1-8-2 -3-10(18)15(22)16(23)11(2 0)4-5-25-13-7-9(19)6-12(2 1)14(13)17(24)26-8/h6-8,1 0-11,16,19-21,23H,2-5H2,1 H3/t8-,10-,11-,16?/m0/s1; RAFSGSXRIXFFQA-UCAZMRISSA-N |
C[CH]1CC[CH](F)C(=O)[CH](O)[CH](O)CCOc2c c(O)cc(O)c2C(=O)O1; CC1CCC(C(=O)C(C(CCOc 2cc(cc(c2C(=O)O1)O)O)O)O)F; C[C@H]1CC[C@ @H](F)C(=O)[C@@H](O)[C@@H](O)CCOc2cc(O)c c(O)c2C(=O)O1; C[C@H]1CC[C@H](C(=O)[C@H] ([C@H](CCOc2cc(cc(c2C(=O)O1)O)O)O)O)F |
(5~{S},6~{S},8~{R},11~{S})-8-fluoranyl-11-methyl-5,6,15,17-tetrakis(oxidanyl)-2,12-dioxabicyclo[12.4.0]octadeca-1(14),15,17-triene-7,13-dione |
| 46073 | WMU | 4 | C11 H10 N2 O4 S2 | InChI=1S/C11H10N2O4S2/c14 -18(15)10-2-1-3-11(8-10)1 9(16,17)13-9-4-6-12-7-5-9 /h1-8,18H,(H,12,13); SENCVUABGGOOBM-UHFFFAOYSA-N |
O=[SH](=O)c1cccc(c1)[S](=O)(=O)Nc2ccncc2 ; c1cc(cc(c1)S(=O)(=O)Nc2ccncc2)S(=O)=O; O=S(=O)(Nc1ccncc1)c1cccc(c1)S(=O)=O |
3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-~{N}-pyridin-4-yl-benzenesulfonamide |
| 46074 | WMV | 1 | C14 H22 N2 O2 | InChI=1S/C14H22N2O2/c1-10 -13(11(2)18-16-10)14(17)1 5-9-8-12-6-4-3-5-7-12/h12 H,3-9H2,1-2H3,(H,15,17); GQYKDIBHTYIVTB-UHFFFAOYSA-N |
Cc1onc(C)c1C(=O)NCCC2CCCCC2; C2(CCNC(c1c (C)noc1C)=O)CCCCC2; Cc1c(c(on1)C)C(=O)NC CC2CCCCC2 |
N-(2-cyclohexylethyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide |
| 46075 | WMW | 1 | C17 H14 Cl3 F O3 | InChI=1S/C17H14Cl3FO3/c1- 17(16(22)23,10-2-4-12(18) 14(20)8-10)6-7-24-11-3-5- 13(19)15(21)9-11/h2-5,8-9 H,6-7H2,1H3,(H,22,23)/t17 -/m0/s1; XLWZOGIPIGJOQQ-KRWDZBQOSA-N |
C[C@](CCOc1ccc(c(c1)F)Cl)(c2ccc(c(c2)Cl) Cl)C(=O)O; C[C@@](CCOc1ccc(Cl)c(F)c1)(C( O)=O)c2ccc(Cl)c(Cl)c2; C[C](CCOc1ccc(Cl) c(F)c1)(C(O)=O)c2ccc(Cl)c(Cl)c2; Clc1ccc (cc1Cl)C(C)(CCOc1ccc(Cl)c(F)c1)C(=O)O; C C(CCOc1ccc(c(c1)F)Cl)(c2ccc(c(c2)Cl)Cl)C (=O)O |
(2S)-4-(4-chloro-3-fluorophenoxy)-2-(3,4-dichlorophenyl)-2-methylbutanoic acid |
| 46076 | WMX | 1 | C22 H32 O8 | InChI=1S/C22H32O8/c1-3-28 -13-29-16-11-15-8-4-5-9-1 7(23)21(26)18(24)10-6-7-1 4(2)30-22(27)20(15)19(25) 12-16/h11-12,14,17,21,23, 25-26H,3-10,13H2,1-2H3/t1 4-,17?,21?/m0/s1; KDOYDBOXSWPABK-UAXOWTEWSA-N |
CCOCOc1cc2c(c(c1)O)C(=O)OC(CCCC(=O)C(C(C CCC2)O)O)C; CCOCOc1cc2c(c(c1)O)C(=O)O[C@ H](CCCC(=O)[C@H]([C@H](CCCC2)O)O)C; CCOC Oc1cc(O)c2C(=O)O[C@@H](C)CCCC(=O)[C@@H]( O)[C@@H](O)CCCCc2c1; CCOCOc1cc(O)c2C(=O) O[CH](C)CCCC(=O)[CH](O)[CH](O)CCCCc2c1 |
(4~{S},9~{S},10~{S})-17-(ethoxymethoxy)-4-methyl-9,10,19-tris(oxidanyl)-3-oxabicyclo[13.4.0]nonadeca-1(19),15,17-triene-2,8-dione |
| 46077 | WMY CHEMBL1478528 ZINC000001056321 |
1 | C10 H7 Cl N2 O2 | InChI=1S/C10H7ClN2O2/c11- 8-3-1-2-7(6-8)10(14)12-9- 4-5-15-13-9/h1-6H,(H,12,1 3,14); YMDSPAORQHWBQI-UHFFFAOYSA-N |
Clc1cccc(c1)C(=O)Nc2ccon2; c1cc(cc(c1)Cl )C(=O)Nc2ccon2; c1onc(c1)NC(c2cccc(c2)Cl )=O |
3-chloro-N-(1,2-oxazol-3-yl)benzamide |
| 46078 | WN0 | 1 | C17 H21 N5 | InChI=1S/C17H21N5/c1-2-4- 9-15-13(7-3-1)14-8-5-6-10 -16(14)22(15)12-11-17-18- 20-21-19-17/h5-6,8,10H,1- 4,7,9,11-12H2,(H,18,19,20 ,21); QEVXJPWIJNREIX-UHFFFAOYSA-N |
C1CCCc2c(CC1)n(CCc3[nH]nnn3)c4ccccc24; C (Cc1nnn[NH]1)n1c2CCCCCCc2c2ccccc12; c1cc c2c(c1)c3c(n2CCc4[nH]nnn4)CCCCCC3 |
5-[2-(1H-tetrazol-5-yl)ethyl]-6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indole |
| 46079 | WN1 CHEMBL1488703 ZINC000000288534 |
5 | C14 H12 F N O2 | InChI=1S/C14H12FNO2/c1-18 -11-6-4-5-10(9-11)14(17)1 6-13-8-3-2-7-12(13)15/h2- 9H,1H3,(H,16,17); GIUMGIOTJZLCCG-UHFFFAOYSA-N |
COc1cccc(c1)C(=O)Nc2ccccc2F; c1cccc(c1NC (c2cccc(c2)OC)=O)F |
N-(2-fluorophenyl)-3-methoxybenzamide |
| 46080 | WN2 | 1 | C19 H26 O7 | InChI=1S/C19H26O7/c1-11-5 -4-8-15(22)18(24)14(21)7- 3-2-6-12-9-13(20)10-16(23 )17(12)19(25)26-11/h9-11, 14,18,20-21,23-24H,2-8H2, 1H3/t11-,14?,18?/m0/s1; VYVPBIRFUYSEOP-JCDGYTILSA-N |
CC1CCCC(=O)C(C(CCCCc2cc(cc(c2C(=O)O1)O)O )O)O; C[CH]1CCCC(=O)[CH](O)[CH](O)CCCCc2 cc(O)cc(O)c2C(=O)O1; C[C@H]1CCCC(=O)[C@@ H](O)[C@@H](O)CCCCc2cc(O)cc(O)c2C(=O)O1; C[C@H]1CCCC(=O)[C@H]([C@H](CCCCc2cc(cc( c2C(=O)O1)O)O)O)O |
(4~{S},9~{S},10~{S})-4-methyl-9,10,17,19-tetrakis(oxidanyl)-3-oxabicyclo[13.4.0]nonadeca-1(19),15,17-triene-2,8-dione |
| 46081 | WN3 | 4 | C10 H9 N3 O4 S2 | InChI=1S/C10H9N3O4S2/c14- 18(15)8-3-1-4-9(7-8)19(16 ,17)13-10-5-2-6-11-12-10/ h1-7,18H,(H,12,13); RPEIJACUMGJTIN-UHFFFAOYSA-N |
O=[SH](=O)c1cccc(c1)[S](=O)(=O)Nc2cccnn2 ; c1cc(cc(c1)S(=O)(=O)Nc2cccnn2)S(=O)=O; O=S(=O)(Nc1cccnn1)c1cccc(c1)S(=O)=O |
3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-~{N}-pyridazin-3-yl-benzenesulfonamide |
| 46082 | WN4 CHEMBL4538997 ZINC000011805370 |
5 | C11 H15 N3 O | InChI=1S/C11H15N3O/c1-8-4 -2-6-10(13-8)14-11(15)9-5 -3-7-12-9/h2,4,6,9,12H,3, 5,7H2,1H3,(H,13,14,15)/t9 -/m0/s1; QILVMVSMHKJUDZ-VIFPVBQESA-N |
Cc1cccc(n1)NC(=O)C2CCCN2; Cc1cccc(n1)NC( =O)[C@@H]2CCCN2; Cc1cccc(NC(=O)[C@@H]2CC CN2)n1; C1(CCCN1)C(=O)Nc2cccc(C)n2; Cc1c ccc(NC(=O)[CH]2CCCN2)n1 |
N-(6-methylpyridin-2-yl)-L-prolinamide |
| 46083 | WN5 | 1 | C21 H23 N5 O2 | InChI=1S/C21H23N5O2/c1-3- 7-14(8-4-1)18-16-9-5-2-6- 10-17(16)22-21(28-15-11-1 2-27-13-15)19(18)20-23-25 -26-24-20/h1,3-4,7-8,15H, 2,5-6,9-13H2,(H,23,24,25, 26)/t15-/m0/s1; OCERDTDUZRCXRI-HNNXBMFYSA-N |
c1ccc(cc1)c2c3c(nc(c2c4[nH]nnn4)O[C@H]5C COC5)CCCCC3; n1c2CCCCCc2c(c2ccccc2)c(c1O C1CCOC1)c1nnn[NH]1; c1ccc(cc1)c2c3c(nc(c 2c4[nH]nnn4)OC5CCOC5)CCCCC3; C1CCc2nc(O[ CH]3CCOC3)c(c4[nH]nnn4)c(c2CC1)c5ccccc5; C1CCc2nc(O[C@H]3CCOC3)c(c4[nH]nnn4)c(c2 CC1)c5ccccc5 |
(3M)-2-{[(3S)-oxolan-3-yl]oxy}-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine |
| 46084 | WN6 ZINC000029474289 |
0 | C13 H20 N O4 P | InChI=1S/C13H20NO4P/c1-10 (14)19(17,18)9-12(13(15)1 6)8-7-11-5-3-2-4-6-11/h2- 6,10,12H,7-9,14H2,1H3,(H, 15,16)(H,17,18)/t10-,12-/ m1/s1; CTQZPTWALRVXQN-ZYHUDNBSSA-N |
C[CH](N)[P](O)(=O)C[CH](CCc1ccccc1)C(O)= O; CC(N)P(=O)(CC(CCc1ccccc1)C(=O)O)O; O= C(O)C(CCc1ccccc1)CP(=O)(O)C(N)C; C[C@H]( N)[P](O)(=O)C[C@@H](CCc1ccccc1)C(O)=O; C [C@H](N)P(=O)(C[C@@H](CCc1ccccc1)C(=O)O) O |
(2S)-2-{[(S)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]methyl}-4-phenylbutanoic acid |
| 46085 | WN7 ZINC000125096182 |
1 | C12 H13 N3 | InChI=1S/C12H13N3/c1-10-6 -12(9-14-7-10)15-8-11-2-4 -13-5-3-11/h2-7,9,15H,8H2 ,1H3; CKIRWILOFLBVIB-UHFFFAOYSA-N |
Cc1cc(cnc1)NCc2ccncc2; Cc1cncc(NCc2ccncc 2)c1; c2c(CNc1cc(C)cnc1)ccnc2 |
5-methyl-N-[(pyridin-4-yl)methyl]pyridin-3-amine |
| 46086 | WN8 | 1 | C18 H24 O8 | InChI=1S/C18H24O8/c1-10-4 -2-5-12(20)17(23)13(21)6- 3-7-25-15-9-11(19)8-14(22 )16(15)18(24)26-10/h8-10, 13,17,19,21-23H,2-7H2,1H3 /t10-,13?,17+/m0/s1; OHMMQAZYIHWRGL-PFRTXPISSA-N |
C[CH]1CCCC(=O)[CH](O)[CH](O)CCCOc2cc(O)c c(O)c2C(=O)O1; C[C@H]1CCCC(=O)[C@@H](O)[ C@@H](O)CCCOc2cc(O)cc(O)c2C(=O)O1; C[C@H ]1CCCC(=O)[C@H]([C@H](CCCOc2cc(cc(c2C(=O )O1)O)O)O)O; CC1CCCC(=O)C(C(CCCOc2cc(cc( c2C(=O)O1)O)O)O)O |
(6~{S},7~{S},12~{S})-12-methyl-6,7,16,18-tetrakis(oxidanyl)-2,13-dioxabicyclo[13.4.0]nonadeca-1(19),15,17-triene-8,14-dione |
| 46087 | WN9 | 1 | C15 H23 N6 O8 P | InChI=1S/C15H23N6O8P/c1-6 (2)8(16)15(24)29-30(25,26 )27-3-7-10(22)11(23)14(28 -7)21-5-20-9-12(17)18-4-1 9-13(9)21/h4-8,10-11,14,2 2-23H,3,16H2,1-2H3,(H,25, 26)(H2,17,18,19)/t7-,8+,1 0-,11-,14-/m1/s1; KAVINRUMCQFLGF-NIXGFCADSA-N |
CC(C)C(C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3 c2ncnc3N)O)O)N; CC(C)[CH](N)C(=O)O[P](O) (=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N )ncnc23; CC(C)[C@H](N)C(=O)O[P](O)(=O)OC [C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N) ncnc23; CC(C)[C@@H](C(=O)O[P@@](=O)(O)OC [C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncn c3N)O)O)N |
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2S)-2-azanyl-3-methyl-butanoate; Valyl adenylate |
| 46088 | WNA CHEMBL1450237 ZINC000000360580 |
2 | C10 H13 N5 | InChI=1S/C10H13N5/c1-8-5- 3-4-6-9(8)7-11-10-12-13-1 4-15(10)2/h3-6H,7H2,1-2H3 ,(H,11,12,14); CHQPGTNAKZDALZ-UHFFFAOYSA-N |
Cc1ccccc1CNc2nnnn2C; Cn1nnnc1NCc2ccccc2C ; c2(NCc1c(C)cccc1)nnnn2C |
1-methyl-N-[(2-methylphenyl)methyl]-1H-tetrazol-5-amine |
| 46089 | WNB | 1 | C19 H16 Cl N O2 | InChI=1S/C19H16ClNO2/c20- 14-6-3-4-12(8-14)11-21-17 -7-2-1-5-13(17)9-18(21)15 -10-16(15)19(22)23/h1-9,1 5-16H,10-11H2,(H,22,23)/t 15-,16-/m0/s1; RGBCHGAFMRTILT-HOTGVXAUSA-N |
c1ccc2c(c1)cc(n2Cc3cccc(c3)Cl)C4CC4C(=O) O; OC(=O)[C@H]1C[C@@H]1c2cc3ccccc3n2Cc4c ccc(Cl)c4; c1ccc2c(c1)cc(n2Cc3cccc(c3)Cl )[C@H]4C[C@@H]4C(=O)O; OC(=O)[CH]1C[CH]1 c2cc3ccccc3n2Cc4cccc(Cl)c4; O=C(O)C1CC1c 1cc2ccccc2n1Cc1cccc(Cl)c1 |
(1S,2S)-2-{1-[(3-chlorophenyl)methyl]-1H-indol-2-yl}cyclopropane-1-carboxylic acid |
| 46090 | WNC | 1 | C17 H22 O8 | InChI=1S/C17H22O8/c1-9-3- 2-4-11(19)16(22)12(20)5-6 -24-14-8-10(18)7-13(21)15 (14)17(23)25-9/h7-9,12,16 ,18,20-22H,2-6H2,1H3/t9-, 12-,16-/m0/s1; AVHRJYOJBJIPBS-HCYDYPBKSA-N |
C[CH]1CCCC(=O)[CH](O)[CH](O)CCOc2cc(O)cc (O)c2C(=O)O1; C[C@H]1CCCC(=O)[C@H]([C@H] (CCOc2cc(cc(c2C(=O)O1)O)O)O)O; CC1CCCC(= O)C(C(CCOc2cc(cc(c2C(=O)O1)O)O)O)O; C[C@ H]1CCCC(=O)[C@@H](O)[C@@H](O)CCOc2cc(O)c c(O)c2C(=O)O1 |
(5~{S},6~{S},11~{S})-11-methyl-5,6,15,17-tetrakis(oxidanyl)-2,12-dioxabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,13-dione |
| 46091 | WND CHEMBL4535387 ZINC000037692346 |
1 | C9 H19 N O2 | InChI=1S/C9H19NO2/c1-9(2, 11)7-10-8-3-5-12-6-4-8/h8 ,10-11H,3-7H2,1-2H3; JRCNNLWYWYAKEO-UHFFFAOYSA-N |
CC(C)(O)CNC1CCOCC1; CC(C)(CNC1CCOCC1)O | 2-methyl-1-[(oxan-4-yl)amino]propan-2-ol |
| 46092 | WNE CHEMBL5278940 |
1 | C24 H31 F N6 O3 S | InChI=1S/C24H31FN6O3S/c1- 15-9-10-19-18(13-15)30(24 (33)34-19)11-5-6-12-31-22 (25)16(28-29-31)7-3-2-4-8 -20-21-17(14-35-20)26-23( 32)27-21/h9-10,13,17,20-2 1H,2-8,11-12,14H2,1H3,(H2 ,26,27,32)/t17-,20-,21-/m 0/s1; DLFQUZRTJJWUQY-YYWHXJBOSA-N |
Cc1ccc2OC(=O)N(CCCCn3nnc(CCCCC[CH]4SC[CH ]5NC(=O)N[CH]45)c3F)c2c1; O=C1NC2C(CCCCC c3nnn(CCCCN4c5cc(C)ccc5OC4=O)c3F)SCC2N1; Cc1ccc2c(c1)N(C(=O)O2)CCCCn3c(c(nn3)CCC CC[C@H]4C5C(CS4)NC(=O)N5)F; Cc1ccc2OC(=O )N(CCCCn3nnc(CCCCC[C@@H]4SC[C@@H]5NC(=O) N[C@H]45)c3F)c2c1; Cc1ccc2c(c1)N(C(=O)O2 )CCCCn3c(c(nn3)CCCCCC4C5C(CS4)NC(=O)N5)F |
3-[4-(5-fluoro-4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)butyl]-5-methyl-1,3-benzoxazol-2(3H)-one |
| 46093 | WNF | 1 | C15 H20 O3 | InChI=1S/C15H20O3/c1-11-5 -4-7-13(9-11)18-10-12-6-2 -3-8-14(12)15(16)17/h4-5, 7,9,12,14H,2-3,6,8,10H2,1 H3,(H,16,17)/t12-,14-/m0/ s1; BEOCMNOTTQAHDK-JSGCOSHPSA-N |
Cc1cccc(c1)OC[C@@H]2CCCC[C@@H]2C(=O)O; C c1cccc(OC[C@@H]2CCCC[C@@H]2C(O)=O)c1; Cc 1cccc(OC[CH]2CCCC[CH]2C(O)=O)c1; Cc1cccc (c1)OCC2CCCCC2C(=O)O; O=C(O)C1CCCCC1COc1 cc(C)ccc1 |
(1S,2R)-2-[(3-methylphenoxy)methyl]cyclohexane-1-carboxylic acid |
| 46094 | WNG | 1 | C15 H13 N3 | InChI=1S/C15H13N3/c1-2-6- 12(7-3-1)10-11-16-15-17-1 3-8-4-5-9-14(13)18-15/h1- 11H,(H2,16,17,18)/b11-10-; NDQBJQDKEBGGFW-KHPPLWFESA-N |
N(C=Cc1ccccc1)c2[nH]c3ccccc3n2; c2(nc1c( cccc1)n2)N[C@H]=Cc3ccccc3; c1ccc(cc1)/C= C\Nc2[nH]c3ccccc3n2; c1ccc(cc1)C=CNc2[nH ]c3ccccc3n2; N(\C=C/c1ccccc1)c2[nH]c3ccc cc3n2 |
N-[(Z)-2-phenylethenyl]-1H-benzimidazol-2-amine |
| 46095 | WNH CHEMBL5395414 |
2 | C17 H21 F3 N6 O | InChI=1S/C17H21F3N6O/c18- 17(19,20)15-7-14(23-16(24 -15)25-6-3-13(25)10-27)11 -8-22-26(9-11)12-1-4-21-5 -2-12/h7-9,12-13,21,27H,1 -6,10H2/t13-/m1/s1; KXGFTHNEKPQMOG-CYBMUJFWSA-N |
OC[CH]1CCN1c2nc(cc(n2)C(F)(F)F)c3cnn(c3) C4CCNCC4; FC(F)(F)c1cc(nc(n1)N1CCC1CO)c1 cn(nc1)C1CCNCC1; c1c(nc(nc1C(F)(F)F)N2CC C2CO)c3cnn(c3)C4CCNCC4; c1c(nc(nc1C(F)(F )F)N2CC[C@@H]2CO)c3cnn(c3)C4CCNCC4; OC[C @H]1CCN1c2nc(cc(n2)C(F)(F)F)c3cnn(c3)C4C CNCC4 |
{(2R)-1-[(4M)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-6-(trifluoromethyl)pyrimidin-2-yl]azetidin-2-yl}methanol |
| 46096 | WNI | 2 | Ni O39 P W11 | InChI=1S/Ni.O4P.35O.11W/c ;1-5(2,3)4;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;; FYPBVTPREGHXRM-UHFFFAOYSA-N |
O=[W]123O[Ni]456O[W]789(=O)O[W]%10%11(=O )(O1)O[W]%12%13(=O)(O2)O[W]%14%15%16(=O) O[W]%17(=O)(O4)(O3)O[W]%18%19(=O)(O[W]%2 0(=O)(O5)(O7)O[W]%21%22(=O)(O[W]%23(=O)( O%10)(O8)O[W](=O)(O%12)(O%14)(O%21)[O]%2 2%23[P@@](=[O]%11%13)([O]69%20)[O]%15%17 %18)O%19)O%16; O=[W]123O[Ni]456O[W]789(= O)O[W]%10%11(=O)(O1)O[W]%12%13(=O)(O2)O[ W]%14%15%16(=O)O[W]%17(=O)(O4)(O3)O[W]%1 8%19(=O)(O[W]%20(=O)(O5)(O7)O[W]%21%22(= O)(O[W]%23(=O)(O%10)(O8)O[W](=O)(O%12)(O %14)(O%21)[O]%22%23[P](=[O]%11%13)([O]69 %20)[O]%15%17%18)O%19)O%16; O=[W]1234O[N i]567O[W]89%10(=O)O55P%11%12=O11[W]%13(= O)(O2)(O8)O[W]11(=O)(O3)O[W]238(=O)O%11% 11[W](=O)(O6)(O4)(O2)O[W]%112(=O)(O3)O[W ]5(=O)(O7)(O9)O[W]34(=O)(O2)O%122[W](=O) (O%10)(O%13)(O3)O[W]2(=O)(O1)(O4)O8 |
Ni-substituted alpha-Keggin |
| 46097 | WNJ ZINC000057217707 |
1 | C10 H15 N3 | InChI=1S/C10H15N3/c1-2-5- 12-10(3-1)13-8-9-4-6-11-7 -9/h1-3,5,9,11H,4,6-8H2,( H,12,13)/t9-/m1/s1; SHHXEJVQQWFIPM-SECBINFHSA-N |
C1C[C@H](CN1)CNc2ccccn2; C1CNCC1CNc2cccc n2; c1ccnc(c1)NCC2CCNC2; c1ccnc(c1)NC[C@ @H]2CCNC2; C1C[CH](CN1)CNc2ccccn2 |
N-{[(3R)-pyrrolidin-3-yl]methyl}pyridin-2-amine |
| 46098 | WNK | 1 | C27 H31 N5 O4 S | InChI=1S/C27H31N5O4S/c1-2 7(2,3)32-18-24(26(31-32)2 0-6-4-7-22(34)16-20)19-12 -15-29-25(17-19)28-13-5-1 4-30-37(35,36)23-10-8-21( 33)9-11-23/h4,6-12,15-18, 30,33-34H,5,13-14H2,1-3H3 ,(H,28,29); DXOOEWGOXWQIJI-UHFFFAOYSA-N |
CC(C)(C)n1cc(c2ccnc(NCCCN[S](=O)(=O)c3cc c(O)cc3)c2)c(n1)c4cccc(O)c4; CC(C)(C)n1c c(c(n1)c1cc(O)ccc1)c1ccnc(NCCCNS(=O)(=O) c2ccc(O)cc2)c1; CC(C)(C)n1cc(c(n1)c2cccc (c2)O)c3ccnc(c3)NCCCNS(=O)(=O)c4ccc(cc4) O |
N-[3-({(4P)-4-[(3M)-1-tert-butyl-3-(3-hydroxyphenyl)-1H-pyrazol-4-yl]pyridin-2-yl}amino)propyl]-4-hydroxybenzene-1-sulfonamide |
| 46099 | WNL | 1 | C14 H16 N2 O2 S | InChI=1S/C14H16N2O2S/c1-4 -11-12(15-14(19)16(2)13(1 1)17)9-6-5-7-10(8-9)18-3/ h5-8H,4H2,1-3H3,(H,15,19); FCPKQULJMYPFNN-UHFFFAOYSA-N |
S=C1NC(c2cccc(OC)c2)=C(CC)C(=O)N1C; CCC1 =C(NC(=S)N(C1=O)C)c2cccc(c2)OC; CCC1=C(N C(=S)N(C)C1=O)c2cccc(OC)c2 |
(6M)-5-ethyl-6-(3-methoxyphenyl)-3-methyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one |
| 46100 | WNM CHEMBL4538484 ZINC000045949365 |
17 | C10 H14 N2 O2 S | InChI=1S/C10H14N2O2S/c11- 9-6-7-12(8-9)15(13,14)10- 4-2-1-3-5-10/h1-5,9H,6-8, 11H2/t9-/m0/s1; ABNRKDROCBKFEH-VIFPVBQESA-N |
c1ccc(cc1)S(=O)(=O)N2CC[C@@H](C2)N; N[CH ]1CCN(C1)[S](=O)(=O)c2ccccc2; N[C@H]1CCN (C1)[S](=O)(=O)c2ccccc2; c1ccc(cc1)S(=O) (=O)N2CCC(C2)N; c2(S(N1CCC(N)C1)(=O)=O)c cccc2 |
(3S)-1-(phenylsulfonyl)pyrrolidin-3-amine |
| 46101 | WNN CHEMBL4083954 ZINC000114402846 |
2 | C20 H18 N6 O3 S | InChI=1S/C20H18N6O3S/c27- 18-15-6-1-2-7-16(15)24-17 (25-18)19(28)21-11-13-4-3 -5-14(10-13)29-8-9-30-20- 22-12-23-26-20/h1-7,10,12 H,8-9,11H2,(H,21,28)(H,22 ,23,26)(H,24,25,27); OXTBPBSHWBJLJN-UHFFFAOYSA-N |
O=C(NCc1cccc(OCCSc2n[nH]cn2)c1)C3=Nc4ccc cc4C(=O)N3; O=C1c4ccccc4N=C(N1)C(=O)NCc3 cc(OCCSc2ncnn2)ccc3; c1ccc2c(c1)C(=O)NC( =N2)C(=O)NCc3cccc(c3)OCCSc4nc[nH]n4 |
4-oxo-N-{3-[2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy]benzyl}-3,4-dihydroquinazoline-2-carboxamide |
| 46102 | WNO | 17 | C15 H18 N4 | InChI=1S/C15H18N4/c1-2-19 -11-10-17-15(19)14-8-5-7- 13(18-14)12-6-3-4-9-16-12 /h3-9,15,17H,2,10-11H2,1H 3/t15-/m1/s1; KCAOHIFEVJIEQE-OAHLLOKOSA-N |
CCN1CCNC1c2cccc(n2)c3ccccn3; CCN1CCN[C@H ]1c2cccc(n2)c3ccccn3; CCN1CCN[CH]1c2cccc (n2)c3ccccn3 |
2-[(2~{R})-1-ethylimidazolidin-2-yl]-6-pyridin-2-yl-pyridine |
| 46103 | WNP ZINC000000368461 |
5 | C8 H5 Cl F3 N O | InChI=1S/C8H5ClF3NO/c9-5- 2-1-3-6(4-5)13-7(14)8(10, 11)12/h1-4H,(H,13,14); VRKVCIVKSRGSLU-UHFFFAOYSA-N |
c1cc(cc(c1)Cl)NC(=O)C(F)(F)F; c1cc(NC(C( F)(F)F)=O)cc(c1)Cl; FC(F)(F)C(=O)Nc1cccc (Cl)c1 |
N-(3-chlorophenyl)-2,2,2-trifluoroacetamide |
| 46104 | WNQ ZINC000035360210 |
2 | C12 H17 N3 O3 S | InChI=1S/C12H17N3O3S/c1-1 4-6-8-15(9-7-14)19(17,18) 11-4-2-10(3-5-11)12(13)16 /h2-5H,6-9H2,1H3,(H2,13,1 6); DGYBGNBRDCUNEP-UHFFFAOYSA-N |
CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(N)=O; CN 1CCN(CC1)[S](=O)(=O)c2ccc(cc2)C(N)=O; CN 1CCN(CC1)S(=O)(=O)c2ccc(cc2)C(=O)N |
4-(4-methylpiperazine-1-sulfonyl)benzamide |
| 46105 | WNR | 1 | C20 H16 O3 | InChI=1S/C20H16O3/c21-20( 22)17-10-6-7-15(13-17)14- 23-19-12-5-4-11-18(19)16- 8-2-1-3-9-16/h1-13H,14H2, (H,21,22); HNMWSWXILWCSMH-UHFFFAOYSA-N |
c1ccc(cc1)c2ccccc2OCc3cccc(c3)C(=O)O; OC (=O)c1cccc(COc2ccccc2c3ccccc3)c1; O=C(O) c1cccc(COc2ccccc2c2ccccc2)c1 |
3-{[([1,1'-biphenyl]-2-yl)oxy]methyl}benzoic acid |
| 46106 | WNS ZINC000000363816 |
3 | C9 H11 Cl N2 O | InChI=1S/C9H11ClN2O/c1-2- 4-8(13)12-7-5-3-6-11-9(7) 10/h3,5-6H,2,4H2,1H3,(H,1 2,13); UYVCKWSCSBBXER-UHFFFAOYSA-N |
c1ccc(NC(CCC)=O)c(n1)Cl; CCCC(=O)Nc1cccn c1Cl |
N-(2-chloropyridin-3-yl)butanamide |
| 46107 | WNT CHEMBL1801951 |
3 | C19 H24 O7 | InChI=1S/C19H24O7/c1-11-5 -3-7-14(20)18(23)15(21)8- 4-6-12-9-13(25-2)10-16(22 )17(12)19(24)26-11/h4,6,9 -11,15,18,21-23H,3,5,7-8H 2,1-2H3/t11-,15?,18-/m0/s 1; WFIUAGOQGGAREU-DQMVDXCWSA-N |
C[C@H]1CCCC(=O)[C@H]([C@H](C/C=C/c2cc(cc (c2C(=O)O1)O)OC)O)O; COc1cc(O)c2C(=O)O[C H](C)CCCC(=O)[CH](O)[CH](O)CC=Cc2c1; CC1 CCCC(=O)C(C(CC=Cc2cc(cc(c2C(=O)O1)O)OC)O )O; COc1cc(O)c2C(=O)O[C@@H](C)CCCC(=O)[C @@H](O)[C@@H](O)C\C=C\c2c1 |
(4~{S},9~{S},10~{S},12~{E})-16-methoxy-4-methyl-9,10,18-tris(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraene-2,8-dione |
| 46108 | WNU CHEMBL230446 ZINC000028711406 |
1 | C16 H15 Cl N5 O7 P S | InChI=1S/C16H15ClN5O7PS/c 17-6-1-3-7(4-2-6)31-16-19 -9-12(20-15(18)21-13(9)24 )22(16)14-10(23)11-8(28-1 4)5-27-30(25,26)29-11/h1- 4,8,10-11,14,23H,5H2,(H,2 5,26)(H3,18,20,21,24)/t8- ,10-,11-,14-/m1/s1; ZDJHIEHUVPCEDK-IDTAVKCVSA-N |
NC1=Nc2n([C@@H]3O[C@@H]4CO[P](O)(=O)O[C@ H]4[C@H]3O)c(Sc5ccc(Cl)cc5)nc2C(=O)N1; c 1cc(ccc1Sc2nc3c(n2C4C(C5C(O4)COP(=O)(O5) O)O)N=C(NC3=O)N)Cl; c1cc(ccc1Sc2nc3c(n2[ C@H]4[C@@H]([C@H]5[C@H](O4)COP(=O)(O5)O) O)N=C(NC3=O)N)Cl; NC1=Nc2n([CH]3O[CH]4CO [P](O)(=O)O[CH]4[CH]3O)c(Sc5ccc(Cl)cc5)n c2C(=O)N1; Clc1ccc(cc1)Sc1nc2c(N=C(N)NC2 =O)n1C1OC2COP(=O)(O)OC2C1O |
2-(~2~H_2_)amino-8-[(4-chlorophenyl)sulfanyl]-9-[(2S,4aR,6R,7R,7aS)-2-hydroxy-7-(~2~H)hydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl](~2~H)-1,9-dihydro-6H-purin-6-one |
| 46109 | WNV CHEMBL4554114 ZINC000058378470 |
2 | C11 H15 N O | InChI=1S/C11H15NO/c1-8-6- 5-7-10(9(8)2)11(13)12(3)4 /h5-7H,1-4H3; KJFNIMLMIUNQSJ-UHFFFAOYSA-N |
c1(cccc(C(=O)N(C)C)c1C)C; CN(C)C(=O)c1cc cc(C)c1C; Cc1cccc(c1C)C(=O)N(C)C |
N,N,2,3-tetramethylbenzamide |
| 46110 | WNW | 1 | C18 H24 N2 O3 S | InChI=1S/C18H24N2O3S/c1-1 1-5-7-13(8-6-11)24(22,23) 20-18(21)19-17-10-12-9-16 (17)15-4-2-3-14(12)15/h5- 8,12,14-17H,2-4,9-10H2,1H 3,(H2,19,20,21)/t12-,14-, 15-,16-,17-/m1/s1; WZALWBDDQLUQBM-LMHBHQSJSA-N |
Cc1ccc(cc1)S(=O)(=O)NC(=O)NC2CC3CC2C4C3C CC4; Cc1ccc(cc1)[S](=O)(=O)NC(=O)N[C@@H] 2C[C@H]3C[C@@H]2[C@@H]4CCC[C@H]34; Cc1cc c(cc1)S(=O)(=O)NC(=O)NC1CC2CC1C1CCCC21; Cc1ccc(cc1)[S](=O)(=O)NC(=O)N[CH]2C[CH]3 C[CH]2[CH]4CCC[CH]34; Cc1ccc(cc1)S(=O)(= O)NC(=O)N[C@@H]2C[C@H]3C[C@@H]2[C@H]4[C@ @H]3CCC4 |
4-methyl-N-{[(3aR,4R,5R,7R,7aR)-octahydro-1H-4,7-methanoinden-5-yl]carbamoyl}benzene-1-sulfonamide |
| 46111 | WNX | 2 | C23 H21 N5 O3 | InChI=1S/C23H21N5O3/c1-13 -26-27-23-19(12-21(29)31- 3)25-22(15-5-4-14-8-9-24- 18(14)10-15)17-11-16(30-2 )6-7-20(17)28(13)23/h4-11 ,19,24H,12H2,1-3H3/t19-/m 0/s1; LKJBIUFJSLTBCA-IBGZPJMESA-N |
Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2CC(=O)OC)c4 ccc5cc[nH]c5c4)OC; O=C(OC)CC1N=C(c2cc(OC )ccc2n2c(C)nnc12)c1ccc2cc[NH]c2c1; COC(= O)C[C@@H]1N=C(c2ccc3cc[nH]c3c2)c4cc(OC)c cc4n5c(C)nnc15; Cc1nnc2n1-c3ccc(cc3C(=NC 2CC(=O)OC)c4ccc5cc[nH]c5c4)OC; COC(=O)C[ CH]1N=C(c2ccc3cc[nH]c3c2)c4cc(OC)ccc4n5c (C)nnc15 |
methyl [(4S,6P,10aM)-6-(1H-indol-6-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate |
| 46112 | WNY ZINC000000474708 |
10 | C12 H15 Cl N2 O | InChI=1S/C12H15ClN2O/c1-1 0(16)14-6-8-15(9-7-14)12- 4-2-11(13)3-5-12/h2-5H,6- 9H2,1H3; UVYFWYMZWQBGAQ-UHFFFAOYSA-N |
CC(=O)N1CCN(CC1)c2ccc(cc2)Cl; c2(N1CCN(C (C)=O)CC1)ccc(cc2)Cl; CC(=O)N1CCN(CC1)c2 ccc(Cl)cc2 |
1-[4-(4-chlorophenyl)piperazin-1-yl]ethan-1-one |
| 46113 | WNZ ZINC000071788534 |
1 | C29 H58 N O8 P | InChI=1S/C29H58NO8P/c1-3- 5-7-9-11-13-15-17-19-21-2 8(31)35-25-27(26-37-39(33 ,34)36-24-23-30)38-29(32) 22-20-18-16-14-12-10-8-6- 4-2/h27H,3-26,30H2,1-2H3, (H,33,34)/t27-/m1/s1; ZLGYVWRJIZPQMM-HHHXNRCGSA-N |
CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O )CCCCCCCCCCC; NCCOP(O)(=O)OCC(COC(=O)CCC CCCCCCCC)OC(=O)CCCCCCCCCCC; CCCCCCCCCCCC (=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCC CCCCCC; CCCCCCCCCCCC(=O)OC[C@H](COP(=O)( O)OCCN)OC(=O)CCCCCCCCCCC; CCCCCCCCCCCC(= O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCC CCC |
(2R)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(dodecanoyloxy)propyl dodecanoate |
| 46114 | WO0 | 1 | C17 H30 O3 | InChI=1S/C17H30O3/c1-11-8 -12-13(9-17(11,20)10-14(1 8)19)16(4,5)7-6-15(12,2)3 /h11-13,20H,6-10H2,1-5H3, (H,18,19)/t11-,12+,13+,17 -/m0/s1; ROMWJRAXZKFARW-ZBYUQBLASA-N |
CC1CC2C(CC1(CC(=O)O)O)C(CCC2(C)C)(C)C; C [C@H]1C[C@@H]2[C@@H](C[C@@]1(CC(=O)O)O)C (CCC2(C)C)(C)C; C[C@H]1C[C@@H]2[C@@H](C[ C@]1(O)CC(O)=O)C(C)(C)CCC2(C)C; O=C(O)CC 1(O)CC2C(CC1C)C(C)(C)CCC2(C)C; C[CH]1C[C H]2[CH](C[C]1(O)CC(O)=O)C(C)(C)CCC2(C)C |
[(2S,3S,4aR,8aR)-2-hydroxy-3,5,5,8,8-pentamethyldecahydronaphthalen-2-yl]acetic acid |
| 46115 | WO1 ZINC000000187980 |
3 | C11 H15 N O3 | InChI=1S/C11H15NO3/c1-12- 6-2-4-9(8-12)15-11(13)10- 5-3-7-14-10/h3,5,7,9H,2,4 ,6,8H2,1H3/t9-/m1/s1; KTNFUDPJGVBBNF-SECBINFHSA-N |
CN1CCC[C@H](C1)OC(=O)c2ccco2; CN1CCC[CH] (C1)OC(=O)c2occc2; c2cc(C(=O)OC1CCCN(C)C 1)oc2; CN1CCCC(C1)OC(=O)c2ccco2; CN1CCC[ C@H](C1)OC(=O)c2occc2 |
(3R)-1-methylpiperidin-3-yl furan-2-carboxylate |
| 46116 | WO2 | 14 | O62 P2 W18 | InChI=1S/2HO4P.18H2O.36O. 18W/c2*1-5(2,3)4;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;/h2*5H;18*1H 2;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;/q;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;18*+1/p-18; WXCYUHHUPKCTBX-UHFFFAOYSA-A |
[O][W]1234O[W]567(O[W]89%10(O5[P]5%11O%1 2[W]%13%14(O6)(O[W]6%15(O1)(O[W]1%16%17( O6[P]6%18O2[W]2(O8)(O3)(O[W]38%19(O6[W]( O3)(O1)(O[W]136(O5[W](O8)(O1)(O9)(O[W]15 (O%10)(O%118[W](O7)(O%13)(O1)(O[W]8(O3)( O5)(O[W]%12(O%16)(O%14)(O6)[O])[O])[O])[ O])[O])[O])(O[W]13(O%17)(O%185[W](O4)(O% 15)(O1)(O[W]5(O2)(O%19)(O3)[O])[O])[O])[ O])[O])[O])[O])[O])[O])[O])[O]; O.O.O.O. O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[P]23O[W]4 56O[W]78O[W]9%10O[W]%11%12O[W]%13(O7)O[W ]%14%15(O[P]%16%17O[W]%18%19(O%11)O[W]%2 0%21O[W]%22%23O[W]1(O9)(O%18)O[W]%24%25( O%22)O[W]%26(O%10)(O8)O[W](O4)(O[W](O2)( O%23)(O5)O[W](O%16)(O%20)(O%14)O[W]%27%2 8(O%15)O[W]%29(O%12)(O%13)O[W](O%21)(O%1 9)(O%27)[O]%17%28%29)(O%24)[O]3%25%26)O6 ; O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1 [P@@]23O[W]456O[W]78O[W]9%10O[W]%11%12O[ W]%13(O7)O[W]%14%15(O[P@@]%16%17O[W]%18% 19(O%11)O[W]%20%21O[W]%22%23O[W]1(O9)(O% 18)O[W]%24%25(O%22)O[W]%26(O%10)(O8)O[W] (O4)(O[W](O2)(O%23)(O5)O[W](O%16)(O%20)( O%14)O[W]%27%28(O%15)O[W]%29(O%12)(O%13) O[W](O%21)(O%19)(O%27)[O]%17%28%29)(O%24 )[O]3%25%26)O6 |
OCTADECATUNGSTENYL DIPHOSPHATE |
| 46117 | WO3 | 0 | O13 W3 | InChI=1S/13O.3W; BVEQLEREZCSAPP-UHFFFAOYSA-N |
O=[W]=1=2(=O=[W]=3(=O1=[W](=O2)(=O3)(=O) (=O)=O)(=O)(=O)=O)(=O)=O; O=[W+3]12(=O)( =O)O[W-3]3(=O)(=O)(=O)O[W](=[O]13)(=O)(= O)(=O)O2 |
TRI-TUNGSTEN(VI) OXIDE COMPLEX |
| 46118 | WO4 | 213 | O4 W | InChI=1S/4O.W/q;;2*-1;; PBYZMCDFOULPGH-UHFFFAOYSA-N |
[O-][W](=O)(=O)[O-]; [O-][W]([O-])(=O)=O | TUNGSTATE(VI)ION |
| 46119 | WO5 | 1 | H5 O5 W | InChI=1S/5H2O.W/h5*1H2;/q ;;;;;+5/p-5; YZYFSAVXZUBYTQ-UHFFFAOYSA-I |
O[W](O)(O)(O)O | TUNGSTATE(VI) ION |
| 46120 | WO6 | 2 | O4 W | InChI=1S/4O.W/q;3*-1;; PTYLJMYMINBGLK-UHFFFAOYSA-N |
[O-][W]([O-])([O-])=O; [O-][W](=O)([O-]) [O-] |
trioxido(oxo)tungsten |
| 46121 | WO7 ZINC000004521106 |
3 | C7 H14 N2 O | InChI=1S/C7H14N2O/c1-7(10 )9-5-2-3-8-4-6-9/h8H,2-6H 2,1H3; TWJPZMYNUBAUGA-UHFFFAOYSA-N |
CC(=O)N1CCCNCC1; C1CNCCCN1C(C)=O | 1-(1,4-diazepan-1-yl)ethan-1-one |
| 46122 | WO8 | 2 | C46 H50 Cl N7 O11 S2 | InChI=1S/C46H50ClN7O11S2/ c1-46(2)23-32(48-31-9-5-7 -29(21-31)40-38(47)39(65- 24-37(56)57)41(66-40)43(5 9)60)16-19-53(46)67(63,64 )25-26-6-4-8-30(20-26)49- 44(61)52-17-14-27(15-18-5 2)28-10-11-33-35(22-28)51 (3)45(62)54(33)34-12-13-3 6(55)50-42(34)58/h4-11,20 -22,27,32,34,48H,12-19,23 -25H2,1-3H3,(H,49,61)(H,5 6,57)(H,59,60)(H,50,55,58 )/t32-,34+/m0/s1; IBRISDNPWJIHLN-UZNNEEJFSA-N |
CN1C(=O)N([CH]2CCC(=O)NC2=O)c3ccc(cc13)C 4CCN(CC4)C(=O)Nc5cccc(C[S](=O)(=O)N6CC[C H](CC6(C)C)Nc7cccc(c7)c8sc(C(O)=O)c(OCC( O)=O)c8Cl)c5; CC1(CC(CCN1S(=O)(=O)Cc2ccc c(c2)NC(=O)N3CCC(CC3)c4ccc5c(c4)N(C(=O)N 5C6CCC(=O)NC6=O)C)Nc7cccc(c7)c8c(c(c(s8) C(=O)O)OCC(=O)O)Cl)C; CC1(C[C@H](CCN1S(= O)(=O)Cc2cccc(c2)NC(=O)N3CCC(CC3)c4ccc5c (c4)N(C(=O)N5[C@@H]6CCC(=O)NC6=O)C)Nc7cc cc(c7)c8c(c(c(s8)C(=O)O)OCC(=O)O)Cl)C; C N1C(=O)N([C@@H]2CCC(=O)NC2=O)c3ccc(cc13) C4CCN(CC4)C(=O)Nc5cccc(C[S](=O)(=O)N6CC[ C@@H](CC6(C)C)Nc7cccc(c7)c8sc(C(O)=O)c(O CC(O)=O)c8Cl)c5; O=C1NC(=O)CCC1N1c2ccc(c c2N(C)C1=O)C1CCN(CC1)C(=O)Nc1cccc(c1)CS( =O)(=O)N1CCC(CC1(C)C)Nc1cccc(c1)c1sc(c(O CC(=O)O)c1Cl)C(=O)O |
(5P)-3-(carboxymethoxy)-4-chloro-5-(3-{[(4S)-1-({3-[(4-{1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}piperidine-1-carbonyl)amino]phenyl}methanesulfonyl)-2,2-dimethylpiperidin-4-yl]amino}phenyl)thiophene-2-carboxylic acid |
| 46123 | WO9 ZINC000169627698 |
1 | C34 H68 N O8 P | InChI=1S/C34H68NO8P/c1-3- 5-7-9-11-13-14-15-16-17-1 9-20-22-24-26-33(36)40-30 -32(31-42-44(38,39)41-29- 28-35)43-34(37)27-25-23-2 1-18-12-10-8-6-4-2/h32H,3 -31,35H2,1-2H3,(H,38,39)/ t32-/m1/s1; YIIGGWPZRIXGNH-JGCGQSQUSA-N |
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O CCN)OC(=O)CCCCCCCCCCC; CCCCCCCCCCCCCCCCC (=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCC CCCCC; NCCOP(O)(=O)OCC(COC(=O)CCCCCCCCCC CCCCCC)OC(=O)CCCCCCCCCCC; CCCCCCCCCCCCCC CCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC CCC; CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]( O)(=O)OCCN)OC(=O)CCCCCCCCCCC |
(2R)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(dodecanoyloxy)propyl heptadecanoate |
| 46124 | WOA ZINC000068592537 |
1 | C12 H16 N2 O | InChI=1S/C12H16N2O/c1-13- 11-8-5-9-14(12(11)15)10-6 -3-2-4-7-10/h2-4,6-7,11,1 3H,5,8-9H2,1H3/t11-/m0/s1; PVGKKAFLCYRCCI-NSHDSACASA-N |
CN[CH]1CCCN(C1=O)c2ccccc2; c2(N1CCCC(NC) C1=O)ccccc2; CNC1CCCN(C1=O)c2ccccc2; CN[ C@H]1CCCN(C1=O)c2ccccc2 |
(3S)-3-(methylamino)-1-phenylpiperidin-2-one |
| 46125 | WOB | 1 | C15 H8 Cl F6 N O3 | InChI=1S/C15H8ClF6NO3/c16 -8-3-1-7(2-4-8)9-5-10(13( 24)25)11(15(20,21)22)23-1 2(9)26-6-14(17,18)19/h1-5 H,6H2,(H,24,25); PHKSVXOVRCUPPF-UHFFFAOYSA-N |
c1cc(ccc1c2cc(c(nc2OCC(F)(F)F)C(F)(F)F)C (=O)O)Cl; FC(F)(F)c1nc(OCC(F)(F)F)c(cc1C (=O)O)c1ccc(Cl)cc1; OC(=O)c1cc(c(OCC(F)( F)F)nc1C(F)(F)F)c2ccc(Cl)cc2 |
5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid |
| 46126 | WOC CHEMBL3186607 ZINC000000388596 |
1 | C6 H10 O4 | InChI=1S/C6H10O4/c1-6(2,5 (9)10)3-4(7)8/h3H2,1-2H3, (H,7,8)(H,9,10); GOHPTLYPQCTZSE-UHFFFAOYSA-N |
O=C(O)C(C)(C)CC(=O)O; CC(C)(CC(O)=O)C(O) =O; CC(C)(CC(=O)O)C(=O)O |
2,2-dimethylbutanedioic acid |
| 46127 | WOD ZINC000062119632 |
1 | C9 H13 N3 O | InChI=1S/C9H13N3O/c1-2-6( 1)8-11-9(13-12-8)7-3-4-10 -5-7/h6-7,10H,1-5H2/t7-/m 1/s1; UHWKRAJPWOGTQP-SSDOTTSWSA-N |
C1C(CNC1)c3onc(C2CC2)n3; C1CC1c2nc(on2)C 3CCNC3; C1C[C@H](CN1)c2onc(n2)C3CC3; C1C [CH](CN1)c2onc(n2)C3CC3; C1CNC[C@@H]1c2n c(no2)C3CC3 |
3-cyclopropyl-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole |
| 46128 | WOE CHEMBL1236713 |
2 | C11 H10 Cl N3 O | InChI=1S/C11H10ClN3O/c1-1 6-9-5-3-2-4-7(9)8-6-10(12 )15-11(13)14-8/h2-6H,1H3, (H2,13,14,15); SYQGHXNIIBJJKO-UHFFFAOYSA-N |
COc1ccccc1c2cc(nc(n2)N)Cl; COc1ccccc1c2c c(Cl)nc(N)n2; Clc2nc(nc(c1c(OC)cccc1)c2) N |
4-CHLORO-6-(2-METHOXYPHENYL)PYRIMIDIN-2-AMINE |
| 46129 | WOF | 1 | C23 H29 N7 O6 S | InChI=1S/C23H29N7O6S/c1-2 4-19-11-5-3-2-4-10(11)12- 13-18(37-21(12)25-19)20(2 7-28-26-13)29-6-8-30(9-7- 29)22-16(33)14(31)15(32)1 7(36-22)23(34)35/h14-17,2 2,31-33H,2-9H2,1H3,(H,24, 25)(H,34,35)/t14-,15-,16+ ,17-,22+/m0/s1; DSFGEPIJIZKUTO-YSVRDODPSA-N |
CNc1c2c(c3c4c(c(nnn4)N5CCN(CC5)[C@H]6[C@ @H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)s c3n1)CCCC2; CNc1nc2sc3c(nnnc3c2c4CCCCc14 )N5CCN(CC5)[C@@H]6O[C@@H]([C@@H](O)[C@H] (O)[C@H]6O)C(O)=O; O=C(O)C1OC(C(O)C(O)C1 O)N1CCN(CC1)c1nnnc2c1sc1nc(NC)c3CCCCc3c1 2; CNc1nc2sc3c(nnnc3c2c4CCCCc14)N5CCN(CC 5)[CH]6O[CH]([CH](O)[CH](O)[CH]6O)C(O)=O ; CNc1c2c(c3c4c(c(nnn4)N5CCN(CC5)C6C(C(C (C(O6)C(=O)O)O)O)O)sc3n1)CCCC2 |
8-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5-(methylamino)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinoline |
| 46130 | WOG | 1 | C8 H17 O4 P | InChI=1S/C8H17O4P/c1-3-4- 5-8(2)6-7-12-13(9,10)11/h 6H,3-5,7H2,1-2H3,(H2,9,10 ,11)/b8-6+; QMNGGLZLXZOOFN-SOFGYWHQSA-N |
CCCCC(=CCOP(=O)(O)O)C; CCCCC(C)=CCO[P](O )(O)=O; OP(O)(=O)OC\C=C(/C)CCCC; CCCC/C( =C/COP(=O)(O)O)/C; CCCCC(/C)=C/CO[P](O)( O)=O |
(2E)-3-methylhept-2-en-1-yl dihydrogen phosphate |
| 46131 | WOH CHEMBL5189591 |
2 | C19 H27 Cl N4 O5 | InChI=1S/C19H27ClN4O5/c1- 13(2)10-15(22-19(28)29-12 -14-6-4-3-5-7-14)18(27)23 -24(17(26)11-20)9-8-16(21 )25/h3-7,13,15H,8-12H2,1- 2H3,(H2,21,25)(H,22,28)(H ,23,27)/t15-/m0/s1; SEDQMDCLDZNPIX-HNNXBMFYSA-N |
CC(C)C[C@@H](C(=O)NN(CCC(=O)N)C(=O)CCl)N C(=O)OCc1ccccc1; CC(C)CC(C(=O)NN(CCC(=O) N)C(=O)CCl)NC(=O)OCc1ccccc1; CC(C)C[CH]( NC(=O)OCc1ccccc1)C(=O)NN(CCC(N)=O)C(=O)C Cl; CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN (CCC(N)=O)C(=O)CCl; ClCC(=O)N(CCC(N)=O)N C(=O)C(CC(C)C)NC(=O)OCc1ccccc1 |
benzyl {(2S)-1-[2-(3-amino-3-oxopropyl)-2-(chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl}carbamate (non-preferred name) |
| 46132 | WOI | 1 | C18 H13 F N2 O2 S | InChI=1S/C18H13FN2O2S/c1- 11-15(18(22)23)17(24-14-9 -7-13(19)8-10-14)21-16(20 -11)12-5-3-2-4-6-12/h2-10 H,1H3,(H,22,23); RJHSLHDWIDVZDR-UHFFFAOYSA-N |
Cc1c(c(nc(n1)c2ccccc2)Sc3ccc(cc3)F)C(=O) O; Cc1nc(nc(Sc2ccc(F)cc2)c1C(O)=O)c3cccc c3; Fc1ccc(cc1)Sc1nc(nc(C)c1C(=O)O)c1ccc cc1 |
4-[(4-fluorophenyl)sulfanyl]-6-methyl-2-phenylpyrimidine-5-carboxylic acid |
| 46133 | WOJ ZINC000101638850 |
1 | C7 H16 N2 O2 S | InChI=1S/C7H16N2O2S/c1-6- 5-9(12(2,10)11)4-3-7(6)8/ h6-7H,3-5,8H2,1-2H3/t6-,7 +/m0/s1; FRNHPJXWQSBQMR-NKWVEPMBSA-N |
C[CH]1CN(CC[CH]1N)[S](C)(=O)=O; C[C@H]1C N(CC[C@H]1N)S(=O)(=O)C; C[C@H]1CN(CC[C@H ]1N)[S](C)(=O)=O; CC1CN(CCC1N)S(C)(=O)=O ; CC1CN(CCC1N)S(=O)(=O)C |
(3S,4R)-3-methyl-1-(methylsulfonyl)piperidin-4-amine |
| 46134 | WOK | 2 | C30 H37 F4 N5 O5 S | InChI=1S/C30H37F4N5O5S/c1 -28(2,3)22(38-27(44)30(32 ,33)34)26(43)39-12-15-19( 29(15,4)5)20(39)24(42)36- 17(10-13-8-9-35-23(13)41) 21(40)25-37-16-11-14(31)6 -7-18(16)45-25/h6-7,11,13 ,15,17,19-22,40H,8-10,12H 2,1-5H3,(H,35,41)(H,36,42 )(H,38,44)/t13-,15-,17-,1 9-,20-,21-,22+/m0/s1; AVAISVNJDSSFQV-UDQBHXPNSA-N |
FC(F)(F)C(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC 1CCNC1=O)C(O)c1nc3cc(F)ccc3s1)C2(C)C)C(C )(C)C; CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC (=O)C(F)(F)F)C(=O)NC(CC3CCNC3=O)C(c4nc5c c(ccc5s4)F)O)C; CC(C)(C)[CH](NC(=O)C(F)( F)F)C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C[ CH]3CCNC3=O)[CH](O)c4sc5ccc(F)cc5n4)C2(C )C; CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@ H](C(C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H]( C[C@@H]3CCNC3=O)[C@@H](c4nc5cc(ccc5s4)F) O)C; CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N 1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H ]3CCNC3=O)[C@H](O)c4sc5ccc(F)cc5n4)C2(C) C |
(1R,2S,5S)-N-{(1S,2S)-1-(5-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide; Inhibitor TKB-272, hemithioacetal bound form |
| 46135 | WOL | 1 | C24 H27 N O2 | InChI=1S/C24H27NO2/c1-23- 10-9-17(26)12-16(23)5-6-1 8-19-7-8-22(27)24(19,2)20 (13-21(18)23)15-4-3-11-25 -14-15/h3-4,11-14,18-19,2 1H,5-10H2,1-2H3/t18-,19-, 21-,23-,24+/m0/s1; XWNGZWLWVUCVNS-ZGJXEWGXSA-N |
C[C]12CCC(=O)C=C1CC[CH]3[CH]4CCC(=O)[C]4 (C)C(=C[CH]23)c5cccnc5; O=C1CCC2C3CCC4=C C(=O)CCC4(C)C3C=C(c3cccnc3)C21C; C[C@]12 CCC(=O)C=C1CC[C@H]3[C@@H]4CCC(=O)[C@@]4( C)C(=C[C@H]23)c5cccnc5; CC12CCC(=O)C=C1C CC3C2C=C(C4(C3CCC4=O)C)c5cccnc5; C[C@]12 CCC(=O)C=C1CC[C@@H]3[C@@H]2C=C([C@]4([C@ H]3CCC4=O)C)c5cccnc5 |
12-(pyridin-3-yl)-8alpha,10alpha,13alpha,14beta-androsta-4,11-diene-3,17-dione |
| 46136 | WOM CHEMBL461349 ZINC000001237662 |
1 | C6 H3 Cl3 N2 O2 | InChI=1S/C6H3Cl3N2O2/c7-1 -3(10)2(8)5(9)11-4(1)6(12 )13/h(H2,10,11)(H,12,13); NQQVFXUMIDALNH-UHFFFAOYSA-N |
Nc1c(Cl)c(Cl)nc(C(O)=O)c1Cl; c1(c(c(nc(c 1Cl)Cl)C(=O)O)Cl)N; c1(N)c(Cl)c(C(O)=O)n c(c1Cl)Cl |
Picloram; 4-amino-3,5,6-trichloropyridine-2-carboxylic acid |
| 46137 | WON | 1 | C11 H9 N3 O3 S | InChI=1S/C11H9N3O3S/c15-1 0-7(13-14-11(18)12-10)3-6 -1-2-8-9(4-6)17-5-16-8/h1 -2,4H,3,5H2,(H2,12,14,15, 18); ATKLJSCKYYOCDK-UHFFFAOYSA-N |
c1cc2c(cc1Cc3c(nc(nn3)S)O)OCO2; Oc1nc(S) nnc1Cc2ccc3OCOc3c2; Oc1nc(S)nnc1Cc1ccc2O COc2c1 |
6-[(2H-1,3-benzodioxol-5-yl)methyl]-3-sulfanyl-1,2,4-triazin-5-ol |
| 46138 | WOO ZINC000001529206 |
2 | C6 H12 O6 | InChI=1S/C6H12O6/c7-1-2-3 (8)4(9)5(10)6(11)12-2/h2- 11H,1H2/t2-,3-,4-,5-,6-/m 0/s1; WQZGKKKJIJFFOK-RUTHBDMASA-N |
C(C1C(C(C(C(O1)O)O)O)O)O; C([C@H]1[C@@H] ([C@@H]([C@@H]([C@H](O1)O)O)O)O)O; OC[CH ]1O[CH](O)[CH](O)[CH](O)[CH]1O; OC[C@@H] 1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O; OC1 C(O)C(OC(O)C1O)CO |
beta-L-allopyranose; beta-L-allose; L-allose; allose |
| 46139 | WOP ZINC000098209579 |
4 | C26 H25 N3 O6 | InChI=1S/C26H25N3O6/c1-29 (15-19-12-13-20-23(35-16- 34-20)21(19)25(31)32)26(3 3)28-22(18-10-6-3-7-11-18 )24(30)27-14-17-8-4-2-5-9 -17/h2-13,22H,14-16H2,1H3 ,(H,27,30)(H,28,33)(H,31, 32)/t22-/m0/s1; HIXYFFRMRKDFAZ-QFIPXVFZSA-N |
CN(Cc1ccc2c(c1C(=O)O)OCO2)C(=O)N[C@@H](c 3ccccc3)C(=O)NCc4ccccc4; CN(Cc1ccc2OCOc2 c1C(O)=O)C(=O)N[C@H](C(=O)NCc3ccccc3)c4c cccc4; CN(Cc1ccc2c(c1C(=O)O)OCO2)C(=O)NC (c3ccccc3)C(=O)NCc4ccccc4; O=C(NCc1ccccc 1)C(c2ccccc2)NC(=O)N(C)Cc3ccc4OCOc4c3C(= O)O; CN(Cc1ccc2OCOc2c1C(O)=O)C(=O)N[CH]( C(=O)NCc3ccccc3)c4ccccc4 |
5-[[methyl-[[(1S)-2-oxidanylidene-1-phenyl-2-[(phenylmethyl)amino]ethyl]carbamoyl]amino]methyl]-1,3-benzodioxole-4-carboxylic acid |
| 46140 | WOQ CHEMBL2104895 DB09304 ZINC000001482169 |
1 | C19 H19 N | InChI=1S/C19H19N/c1-20-11 -10-18-16-8-4-2-6-14(16)1 2-15-7-3-5-9-17(15)19(18) 13-20/h2-9H,10-13H2,1H3; GVPIXRLYKVFFMK-UHFFFAOYSA-N |
CN1CC2=C(CC1)c1ccccc1Cc1ccccc21; CN1CCC2 =C(C1)c3ccccc3Cc4c2cccc4; CN1CCC2=C(C1)c 3ccccc3Cc4ccccc24 |
Setiptiline; [4a(13b)M,13aM]-2-methyl-2,3,4,9-tetrahydro-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine; Tecipul; delta(13b,4a),4a-Carba-mianserin; MO-8282; ORG-8282 |
| 46141 | WOR CHEMBL4979073 ZINC000042520483 |
1 | C11 H18 N2 O3 S | InChI=1S/C11H18N2O3S/c1-8 (2)13(4)17(15,16)12-10-7- 9(3)5-6-11(10)14/h5-8,12, 14H,1-4H3; NABNRHWXENQDQP-UHFFFAOYSA-N |
Cc1ccc(c(c1)NS(=O)(=O)N(C)C(C)C)O; Oc1cc c(C)cc1NS(=O)(=O)N(C)C(C)C; CC(C)N(C)[S] (=O)(=O)Nc1cc(C)ccc1O |
N'-(2-hydroxy-5-methylphenyl)-N-methyl-N-(propan-2-yl)sulfuric diamide |
| 46142 | WOS CHEMBL3819644 ZINC000584905738 |
2 | C17 H22 N4 O | InChI=1S/C17H22N4O/c1-13- 8-15(20-17(18)9-13)3-2-14 -10-16(12-19-11-14)21-4-6 -22-7-5-21/h8-12H,2-7H2,1 H3,(H2,18,20); ILLMLHPSAJJCTB-UHFFFAOYSA-N |
Cc1cc(nc(c1)N)CCc2cc(cnc2)N3CCOCC3; Cc1c c(N)nc(CCc2cncc(c2)N3CCOCC3)c1 |
4-methyl-6-[2-(5-morpholin-4-ylpyridin-3-yl)ethyl]pyridin-2-amine |
| 46143 | WOT | 2 | C6 H8 N | InChI=1S/C6H7N/c7-6-4-2-1 -3-5-6/h1-5H,7H2/p+1; PAYRUJLWNCNPSJ-UHFFFAOYSA-O |
[NH3+]c1ccccc1; c1ccc(cc1)[NH3+] | phenylazanium |
| 46144 | WOU CHEMBL5778845 |
1 | C19 H23 N3 O4 S | InChI=1S/C19H23N3O4S/c1-1 0-20-17(26-22-10)15-13-8- 4-5-9-14(13)27-18(15)21-1 6(23)11-6-2-3-7-12(11)19( 24)25/h11-12H,2-9H2,1H3,( H,21,23)(H,24,25)/t11-,12 +/m0/s1; DNXAITYNLMDHGE-NWDGAFQWSA-N |
Cc1noc(n1)c2c(NC(=O)[CH]3CCCC[CH]3C(O)=O )sc4CCCCc24; Cc1noc(n1)c2c(NC(=O)[C@H]3C CCC[C@H]3C(O)=O)sc4CCCCc24; Cc1nc(on1)c2 c3c(sc2NC(=O)C4CCCCC4C(=O)O)CCCC3; Cc1nc (on1)c2c3c(sc2NC(=O)[C@H]4CCCC[C@H]4C(=O )O)CCCC3; O=C(O)C1CCCCC1C(=O)Nc1sc2CCCCc 2c1c1nc(C)no1 |
(1R,2S)-2-{[(3M)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid |
| 46145 | WOV CHEMBL1765360 ZINC000000244514 |
1 | C13 H13 N O3 | InChI=1S/C13H13NO3/c1-8-3 -4-9(2)14(8)12-6-5-10(15) 7-11(12)13(16)17/h3-7,15H ,1-2H3,(H,16,17); BTNJQFIFTBDRAH-UHFFFAOYSA-N |
Cc1ccc(n1c2ccc(cc2C(=O)O)O)C; c1(C)ccc(n 1c2ccc(cc2C(O)=O)O)C; Cc1ccc(C)n1c2ccc(O )cc2C(O)=O |
2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-hydroxybenzoic acid |
| 46146 | WOW CHEMBL601500 ZINC000044460291 |
2 | C20 H22 Cl N3 O2 S | InChI=1S/C20H22ClN3O2S/c1 -15-5-3-4-6-17(15)13-24(1 8-8-7-16(12-22)20(21)11-1 8)19-9-10-23(14-19)27(2,2 5)26/h3-8,11,19H,9-10,13- 14H2,1-2H3/t19-/m0/s1; OTRAFCFYTZJLKH-IBGZPJMESA-N |
Cc1ccccc1CN([CH]2CCN(C2)[S](C)(=O)=O)c3c cc(C#N)c(Cl)c3; Cc1ccccc1CN(c2ccc(c(c2)C l)C#N)[C@H]3CC[N@@](C3)S(=O)(=O)C; Cc1cc ccc1CN([C@H]2CCN(C2)[S](C)(=O)=O)c3ccc(C #N)c(Cl)c3; Cc1ccccc1CN(c2ccc(c(c2)Cl)C# N)C3CCN(C3)S(=O)(=O)C; O=S(=O)(N3CCC(N(c 1ccc(C#N)c(Cl)c1)Cc2ccccc2C)C3)C |
2-chloro-4-{(2-methylbenzyl)[(3S)-1-(methylsulfonyl)pyrrolidin-3-yl]amino}benzonitrile |
| 46147 | WOX | 4 | C19 H18 F2 N2 O2 S | InChI=1S/C19H18F2N2O2S/c1 -12-6-9-26-17(12)16-10-19 (25-22-16)7-3-8-23(18(19) 24)11-13-14(20)4-2-5-15(1 3)21/h2,4-6,9H,3,7-8,10-1 1H2,1H3/t19-/m0/s1; GPXGFQYVEMPROU-IBGZPJMESA-N |
Cc1ccsc1C2=NOC3(C2)CCCN(C3=O)Cc4c(cccc4F )F; Cc1ccsc1C2=NO[C@@]3(CCCN(Cc4c(F)cccc 4F)C3=O)C2; Cc1ccsc1C2=NO[C]3(CCCN(Cc4c( F)cccc4F)C3=O)C2; Cc1ccsc1C2=NO[C@]3(C2) CCCN(C3=O)Cc4c(cccc4F)F |
(5~{S})-9-[[2,6-bis(fluoranyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-1-oxa-2,9-diazaspiro[4.5]dec-2-en-10-one |
| 46148 | WOY ZINC000039053702 |
4 | C6 H7 N3 | InChI=1S/C6H7N3/c1-2-8-6- 5(1)3-7-4-9-6/h3-4H,1-2H2 ,(H,7,8,9); PANGDCFLXUDHDI-UHFFFAOYSA-N |
n2c1NCCc1cnc2; c1c2c(ncn1)NCC2; C1Cc2cnc nc2N1 |
6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine |
| 46149 | WOZ CHEMBL516685 ZINC000000598560 |
1 | C27 H24 O7 | InChI=1S/C27H24O7/c1-11-5 -13(28)9-18-19(11)25-20-1 2(10-27(4,33-18)34-25)6-1 5-22(23(20)31)24(32)21-16 (26(15,2)3)7-14(29)8-17(2 1)30/h5-9,25,28-31H,10H2, 1-4H3/t25-,27-/m0/s1; MDUGEFRGUDVHQH-BDYUSTAISA-N |
Cc1cc(O)cc2O[C@]3(C)Cc4cc5c(c(O)c4[C@@H] (O3)c12)C(=O)c6c(O)cc(O)cc6C5(C)C; Cc1cc (cc2c1C3c4c(cc5c(c4O)C(=O)c6c(cc(cc6O)O) C5(C)C)CC(O2)(O3)C)O; Cc1cc(O)cc2OC3(C)C c4cc5c(c(O)c4C(O3)c21)C(=O)c1c(cc(O)cc1O )C5(C)C; Cc1cc(O)cc2O[C]3(C)Cc4cc5c(c(O) c4[CH](O3)c12)C(=O)c6c(O)cc(O)cc6C5(C)C; Cc1cc(cc2c1[C@H]3c4c(cc5c(c4O)C(=O)c6c( cc(cc6O)O)C5(C)C)C[C@@](O2)(O3)C)O |
(6R,16R)-3,11,13,15-tetrahydroxy-1,6,9,9-tetramethyl-6,7,9,16-tetrahydro-14H-6,16-epoxyanthra[2,3-e]benzo[b]oxocin-14-one |
| 46150 | WP0 | 1 | C19 H23 N3 O4 S | InChI=1S/C19H23N3O4S/c1-1 0-20-17(26-22-10)15-13-8- 4-5-9-14(13)27-18(15)21-1 6(23)11-6-2-3-7-12(11)19( 24)25/h11-12H,2-9H2,1H3,( H,21,23)(H,24,25)/t11-,12 +/m1/s1; DNXAITYNLMDHGE-NEPJUHHUSA-N |
Cc1noc(n1)c2c(NC(=O)[CH]3CCCC[CH]3C(O)=O )sc4CCCCc24; Cc1noc(n1)c2c(NC(=O)[C@@H]3 CCCC[C@@H]3C(O)=O)sc4CCCCc24; Cc1nc(on1) c2c3c(sc2NC(=O)[C@@H]4CCCC[C@@H]4C(=O)O) CCCC3; Cc1nc(on1)c2c3c(sc2NC(=O)C4CCCCC4 C(=O)O)CCCC3; O=C(O)C1CCCCC1C(=O)Nc1sc2C CCCc2c1c1nc(C)no1 |
(1R,2R)-2-{[(3M)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid |
| 46151 | WP1 ZINC000013466591 |
3 | C11 H13 N O2 | InChI=1S/C11H13NO2/c1-11( 2)6-7-4-3-5-8(10(12)13)9( 7)14-11/h3-5H,6H2,1-2H3,( H2,12,13); XEJUYZUPHDEACN-UHFFFAOYSA-N |
CC1(Cc2cccc(c2O1)C(=O)N)C; CC1(C)Cc2cccc (C(N)=O)c2O1; C1C(C)(C)Oc2c1cccc2C(N)=O |
2,2-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide |
| 46152 | WP2 | 4 | C18 H16 F2 N2 O2 S | InChI=1S/C18H16F2N2O2S/c1 -11-5-8-25-16(11)15-9-18( 24-21-15)6-7-22(17(18)23) 10-12-13(19)3-2-4-14(12)2 0/h2-5,8H,6-7,9-10H2,1H3/ t18-/m0/s1; LDAZTXWVKWXAJU-SFHVURJKSA-N |
Cc1ccsc1C2=NO[C@]3(C2)CCN(C3=O)Cc4c(cccc 4F)F; Cc1ccsc1C2=NO[C@@]3(CCN(Cc4c(F)ccc c4F)C3=O)C2; Cc1ccsc1C2=NO[C]3(CCN(Cc4c( F)cccc4F)C3=O)C2; Cc1ccsc1C2=NOC3(C2)CCN (C3=O)Cc4c(cccc4F)F |
(5~{S})-7-[[2,6-bis(fluoranyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-6-one |
| 46153 | WP3 | 4 | C20 H18 F N7 O2 | InChI=1S/C20H18FN7O2/c1-2 6(2)19(30)14-10-22-27(3)1 7(14)18(29)24-16-7-8-28-1 1-15(23-20(28)25-16)12-5- 4-6-13(21)9-12/h4-11H,1-3 H3,(H,23,24,25,29); XMEJNTAYTXPCRY-UHFFFAOYSA-N |
O=C(c1cnn(C)c1C(=O)Nc1ccn2cc(nc2n1)c1ccc c(F)c1)N(C)C; Cn1c(c(cn1)C(=O)N(C)C)C(=O )Nc2ccn3cc(nc3n2)c4cccc(c4)F; CN(C)C(=O) c1cnn(C)c1C(=O)Nc2ccn3cc(nc3n2)c4cccc(F) c4 |
N~5~-[(2P,4S)-2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-N~4~,N~4~,1-trimethyl-1H-pyrazole-4,5-dicarboxamide |
| 46154 | WP4 ZINC000022129858 |
0 | C11 H16 N2 | InChI=1S/C11H16N2/c1-2-4- 10(5-3-1)8-13-11-6-7-12-9 -11/h1-5,11-13H,6-9H2/t11 -/m1/s1; NFLXIAUKMQBTMN-LLVKDONJSA-N |
c1ccc(cc1)CNC2CCNC2; C1C[CH](CN1)NCc2ccc cc2; c1cc(ccc1)CNC2CCNC2; C1C[C@H](CN1)N Cc2ccccc2; c1ccc(cc1)CN[C@@H]2CCNC2 |
(3R)-N-benzylpyrrolidin-3-amine |
| 46155 | WP5 ZINC000000655345 |
4 | C18 H17 Br N2 O2 | InChI=1S/C18H17BrN2O2/c1- 12-20-16-9-8-14(19)10-15( 16)18(13-6-4-3-5-7-13)21( 12)11-17(22)23-2/h3-10,18 H,11H2,1-2H3/t18-/m0/s1; ZWSKQYINLNUCMK-SFHVURJKSA-N |
COC(=O)CN1[CH](c2ccccc2)c3cc(Br)ccc3N=C1 C; Brc2ccc1N=C(N(C(c1c2)c3ccccc3)CC(=O)O C)C; CC1=Nc2ccc(cc2C(N1CC(=O)OC)c3ccccc3 )Br; COC(=O)CN1[C@@H](c2ccccc2)c3cc(Br)c cc3N=C1C; CC1=Nc2ccc(cc2[C@@H](N1CC(=O)O C)c3ccccc3)Br |
METHYL [(4S)-6-BROMO-2-METHYL-4-PHENYLQUINAZOLIN-3(4H)-YL]ACETATE |
| 46156 | WP6 ZINC000058650382 |
4 | C22 H19 Cl N2 | InChI=1S/C22H19ClN2/c1-16 -24-21-13-12-19(23)14-20( 21)22(18-10-6-3-7-11-18)2 5(16)15-17-8-4-2-5-9-17/h 2-14,22H,15H2,1H3/t22-/m0 /s1; HYYQDTGAVFYWEW-QFIPXVFZSA-N |
CC1=Nc2ccc(Cl)cc2[C@@H](N1Cc3ccccc3)c4cc ccc4; Clc2ccc1N=C(N(C(c1c2)c3ccccc3)Cc4c cccc4)C; CC1=Nc2ccc(cc2C(N1Cc3ccccc3)c4c cccc4)Cl; CC1=Nc2ccc(cc2[C@@H](N1Cc3cccc c3)c4ccccc4)Cl; CC1=Nc2ccc(Cl)cc2[CH](N1 Cc3ccccc3)c4ccccc4 |
(4S)-3-BENZYL-6-CHLORO-2-METHYL-4-PHENYL-3,4-DIHYDROQUINAZOLINE |
| 46157 | WP7 ZINC000058650384 |
4 | C26 H27 Cl N4 O2 | InChI=1S/C26H27ClN4O2/c1- 19-28-23-10-9-21(27)18-22 (23)25(20-6-3-2-4-7-20)31 (19)16-13-29-11-14-30(15- 12-29)26(32)24-8-5-17-33- 24/h2-10,17-18,25H,11-16H 2,1H3/t25-/m0/s1; LZBVDXKZVXPKHV-VWLOTQADSA-N |
CC1=Nc2ccc(cc2C(N1CCN3CCN(CC3)C(=O)c4ccc o4)c5ccccc5)Cl; O=C(N4CCN(CCN3C(=Nc1ccc( Cl)cc1C3c2ccccc2)C)CC4)c5occc5; CC1=Nc2c cc(cc2[C@@H](N1CCN3CCN(CC3)C(=O)c4ccco4) c5ccccc5)Cl; CC1=Nc2ccc(Cl)cc2[CH](N1CCN 3CCN(CC3)C(=O)c4occc4)c5ccccc5; CC1=Nc2c cc(Cl)cc2[C@@H](N1CCN3CCN(CC3)C(=O)c4occ c4)c5ccccc5 |
(4S)-6-CHLORO-3-{2-[4-(FURAN-2-YLCARBONYL)PIPERAZIN-1-YL]ETHYL}-2-METHYL-4-PHENYL-3,4-DIHYDROQUINAZOLINE |
| 46158 | WP8 ZINC000000116706 |
1 | C12 H14 Cl N3 O2 S | InChI=1S/C12H14ClN3O2S/c1 -8-7-11(9(2)6-10(8)13)19( 17,18)15-12-4-5-14-16(12) 3/h4-7,15H,1-3H3; ZWMLTZRACFJOBJ-UHFFFAOYSA-N |
O=S(=O)(Nc1ccnn1C)c1cc(C)c(Cl)cc1C; Cc1c c(c(cc1Cl)C)S(=O)(=O)Nc2ccnn2C; Cn1nccc1 N[S](=O)(=O)c2cc(C)c(Cl)cc2C |
4-chloro-2,5-dimethyl-N-(1-methyl-1H-pyrazol-5-yl)benzene-1-sulfonamide |
| 46159 | WP9 | 0 | C21 H33 N4 O9 P S | InChI=1S/C21H33N4O9PS/c1- 21(2,13-34-35(31,32)33-12 -14(22)11-26)18(28)19(29) 25-8-7-17(27)24-9-10-36-2 0(30)15-5-3-4-6-16(15)23/ h3-6,11,14,18,28H,7-10,12 -13,22-23H2,1-2H3,(H,24,2 7)(H,25,29)(H,31,32)/t14- ,18+/m1/s1; CMCFYAYZTKTCDB-KDOFPFPSSA-N |
CC(C)(COP(=O)(O)OCC(C=O)N)C(C(=O)NCCC(=O )NCCSC(=O)c1ccccc1N)O; CC(C)(CO[P](O)(=O )OC[C@H](N)C=O)[C@@H](O)C(=O)NCCC(=O)NCC SC(=O)c1ccccc1N; CC(C)(CO[P](O)(=O)OC[CH ](N)C=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c1c cccc1N; CC(C)(COP(=O)(O)OC[C@@H](C=O)N)[ C@H](C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N)O |
~{S}-[2-[3-[[(2~{R})-4-[[(2~{S})-2-azanyl-3-oxidanylidene-propoxy]-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 2-azanylbenzenecarbothioate |
| 46160 | WPA ZINC000032144200 |
0 | C10 H13 N O3 | InChI=1S/C10H13NO3/c1-14- 9(8(11)10(12)13)7-5-3-2-4 -6-7/h2-6,8-9H,11H2,1H3,( H,12,13)/t8-,9+/m0/s1; KKXIHXAQVMPMHW-DTWKUNHWSA-N |
COC(c1ccccc1)C(C(=O)O)N; CO[CH]([CH](N)C (O)=O)c1ccccc1; O=C(O)C(N)C(OC)c1ccccc1; CO[C@H](c1ccccc1)[C@@H](C(=O)O)N; CO[C@ @H]([C@H](N)C(O)=O)c1ccccc1 |
(betaR)-beta-methoxy-L-phenylalanine |
| 46161 | WPB | 1 | C22 H20 F N5 O2 | InChI=1S/C22H20FN5O2/c1-1 2-8-15(27-22(30)19(29)13- 4-3-5-14(23)9-13)6-7-16(1 2)17-10-28(2)21-18(17)20( 24)25-11-26-21/h3-11,19,2 9H,1-2H3,(H,27,30)(H2,24, 25,26)/t19-/m1/s1; HLLGQFADOTVZQN-LJQANCHMSA-N |
Fc1cccc(c1)C(O)C(=O)Nc1ccc(c2cn(C)c3ncnc (N)c32)c(C)c1; Cc1cc(ccc1c2cn(c3c2c(ncn3 )N)C)NC(=O)[C@@H](c4cccc(c4)F)O; Cc1cc(c cc1c2cn(c3c2c(ncn3)N)C)NC(=O)C(c4cccc(c4 )F)O; Cn1cc(c2ccc(NC(=O)[CH](O)c3cccc(F) c3)cc2C)c4c(N)ncnc14; Cn1cc(c2ccc(NC(=O) [C@H](O)c3cccc(F)c3)cc2C)c4c(N)ncnc14 |
(2R)-N-[(4M)-4-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide |
| 46162 | WPC | 2 | C32 H16 Fe N8 | InChI=1S/C32H16N8.Fe/c1-2 -10-18-17(9-1)25-33-26(18 )38-28-21-13-5-6-14-22(21 )30(35-28)40-32-24-16-8-7 -15-23(24)31(36-32)39-29- 20-12-4-3-11-19(20)27(34- 29)37-25;/h1-16H;/q-2;+4; OZJJLOPWWRQASN-UHFFFAOYSA-N |
N1=C5c%12c(C=4N=C8c%11ccccc%11C7=NC%10=[ N+]6C(=Nc3n(c1c2ccccc23)[Fe]6([N+]=45)N7 8)c9ccccc9%10)cccc%12; c1ccc2c(c1)c3nc-4 [n+]5c(nc6c7ccccc7c8n6[Fe]59n3c2nc-1[n+] 9c(n8)-c2c1cccc2)-c1c4cccc1; c1ccc2c(c1) C3=NC4=[N+]5C(=Nc6n7c(N=C8c9ccccc9C%10=[ N+]8[Fe]57N3C2=N%10)c%11ccccc6%11)c%12cc ccc4%12; c1ccc2c(c1)C3=NC4=[N@@+]5C(=Nc6 n7c(N=C8c9ccccc9C%10=[N@+]8[Fe]57N3C2=N% 10)c%11ccccc6%11)c%12ccccc4%12 |
[29H,31H-phthalocyaninato(2-)-kappa~4~N~29~,N~30~,N~31~,N~32~]iron; Phthalocyanine containing Fe |
| 46163 | WPD | 4 | C19 H24 F2 N4 O4 | InChI=1S/C19H24F2N4O4/c1- 2-14-15(17(22)25-19(23)24 -14)29-8-4-7-28-12-6-3-5- 11(9-12)10-13(16(20)21)18 (26)27/h3,5-6,9,13,16H,2, 4,7-8,10H2,1H3,(H,26,27)( H4,22,23,24,25)/t13-/m1/s 1; QMHPAIITCHQDEY-CYBMUJFWSA-N |
CCc1c(c(nc(n1)N)N)OCCCOc2cccc(c2)C[C@H]( C(F)F)C(=O)O; c1(c(CC)nc(N)nc1N)OCCCOc2c ccc(CC(C(F)F)C(=O)O)c2; CCc1nc(N)nc(N)c1 OCCCOc2cccc(C[CH](C(F)F)C(O)=O)c2; CCc1c (c(nc(n1)N)N)OCCCOc2cccc(c2)CC(C(F)F)C(= O)O; CCc1nc(N)nc(N)c1OCCCOc2cccc(C[C@H]( C(F)F)C(O)=O)c2 |
(2S)-2-[(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid |
| 46164 | WPE ZINC000058650442 |
4 | C22 H20 Cl N3 O2 | InChI=1S/C22H20ClN3O2/c1- 15-25-19-10-9-17(23)14-18 (19)21(16-6-3-2-4-7-16)26 (15)12-11-24-22(27)20-8-5 -13-28-20/h2-10,13-14,21H ,11-12H2,1H3,(H,24,27)/t2 1-/m0/s1; IPLMZBHGWQTVKV-NRFANRHFSA-N |
CC1=Nc2ccc(Cl)cc2[CH](N1CCNC(=O)c3occc3) c4ccccc4; CC1=Nc2ccc(cc2C(N1CCNC(=O)c3cc co3)c4ccccc4)Cl; CC1=Nc2ccc(Cl)cc2[C@@H] (N1CCNC(=O)c3occc3)c4ccccc4; CC1=Nc2ccc( cc2[C@@H](N1CCNC(=O)c3ccco3)c4ccccc4)Cl; O=C(NCCN3C(=Nc1ccc(Cl)cc1C3c2ccccc2)C)c 4occc4 |
N-{2-[(4S)-6-CHLORO-2-METHYL-4-PHENYLQUINAZOLIN-3(4H)-YL]ETHYL}FURAN-2-CARBOXAMIDE |
| 46165 | WPF ZINC000058649953 |
4 | C21 H26 Cl N3 | InChI=1S/C21H26ClN3/c1-15 -6-8-17(9-7-15)21-19-14-1 8(22)10-11-20(19)23-16(2) 25(21)13-5-12-24(3)4/h6-1 1,14,21H,5,12-13H2,1-4H3/ t21-/m0/s1; RZVYHDCYMAMDJY-NRFANRHFSA-N |
Cc1ccc(cc1)[C@H]2c3cc(ccc3N=C(N2CCCN(C)C )C)Cl; CN(C)CCCN1[CH](c2ccc(C)cc2)c3cc(C l)ccc3N=C1C; CN(C)CCCN1[C@@H](c2ccc(C)cc 2)c3cc(Cl)ccc3N=C1C; Clc2ccc1N=C(N(C(c1c 2)c3ccc(cc3)C)CCCN(C)C)C; Cc1ccc(cc1)C2c 3cc(ccc3N=C(N2CCCN(C)C)C)Cl |
3-[(4S)-6-CHLORO-2-METHYL-4-(4-METHYLPHENYL)QUINAZOLIN-3(4H)-YL]-N,N-DIMETHYLPROPAN-1-AMINE |
| 46166 | WPG CHEMBL4277753 |
4 | C14 H22 N6 O10 P2 | InChI=1S/C14H22N6O10P2/c1 5-14-17-12-11(13(23)18-14 )16-6-20(12)7-3-19(9(21)1 -2-31(24,25)26)4-8(7)30-5 -10(22)32(27,28)29/h6-8,1 0,22H,1-5H2,(H2,24,25,26) (H2,27,28,29)(H3,15,17,18 ,23)/t7-,8-,10-/m1/s1; RBYFDIJTTUISNF-NQMVMOMDSA-N |
c12c(C(=O)NC(N)=N1)ncn2C3C(OCC(P(=O)(O)O )O)CN(C3)C(=O)CCP(O)(O)=O; c1nc2c(n1C3CN (CC3OCC(O)P(=O)(O)O)C(=O)CCP(=O)(O)O)N=C (NC2=O)N; c1nc2c(n1[C@@H]3CN(C[C@H]3OC[C @H](O)P(=O)(O)O)C(=O)CCP(=O)(O)O)N=C(NC2 =O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]3CN(C[CH] 3OC[CH](O)[P](O)(O)=O)C(=O)CC[P](O)(O)=O ; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3CN(C[C@H]3 OC[C@H](O)[P](O)(O)=O)C(=O)CC[P](O)(O)=O |
(3-{(3R,4R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-[(2R)-2-hydroxy-2-phosphonoethoxy]pyrrolidin-1-yl}-3-oxopropy l)phosphonic acid; [3R,4R]-4-guanin-9-yl-3-((R)-2-hydroxy-2-phosphonoethyl)oxy-1-N-(phosphonopropionyl)pyrrolidine |
| 46167 | WPH CHEMBL2398657 ZINC000068246015 |
1 | C31 H32 N6 O3 | InChI=1S/C31H32N6O3/c1-37 (2)18-19-39-26-14-10-23(1 1-15-26)28-20-27-29(33-21 -34-30(27)40-28)32-17-16- 22-8-12-25(13-9-22)36-31( 38)35-24-6-4-3-5-7-24/h3- 15,20-21H,16-19H2,1-2H3,( H,32,33,34)(H2,35,36,38); GJFJLQXYFZSVOD-UHFFFAOYSA-N |
CN(C)CCOc1ccc(cc1)c2cc3c(ncnc3o2)NCCc4cc c(cc4)NC(=O)Nc5ccccc5; CN(C)CCOc1ccc(cc1 )c2oc3ncnc(NCCc4ccc(NC(=O)Nc5ccccc5)cc4) c3c2; O=C(Nc1ccccc1)Nc2ccc(cc2)CCNc3ncnc 4oc(cc34)c5ccc(OCCN(C)C)cc5 |
1-(4-{2-[(6-{4-[2-(dimethylamino)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea |
| 46168 | WPI ZINC000022450990 |
9 | C33 H48 N2 O6 | InChI=1S/C33H48N2O6/c1-36 -28-22-26(23-29(37-2)32(2 8)40-5)14-9-7-11-16-34-18 -13-19-35(21-20-34)17-12- 8-10-15-27-24-30(38-3)33( 41-6)31(25-27)39-4/h9-10, 14-15,22-25H,7-8,11-13,16 -21H2,1-6H3/b14-9+,15-10+; JXXCDAKRSXICGM-AOEKMSOUSA-N |
COc1cc(cc(c1OC)OC)C=CCCCN2CCCN(CC2)CCCC= Cc3cc(c(c(c3)OC)OC)OC; COc1cc(\C=C\CCCN2 CCCN(CCC/C=C/c3cc(OC)c(OC)c(OC)c3)CC2)cc (OC)c1OC; O(c1cc(cc(OC)c1OC)\C=C/CCCN3CC CN(CCC\C=C\c2cc(OC)c(OC)c(OC)c2)CC3)C; C Oc1cc(C=CCCCN2CCCN(CCCC=Cc3cc(OC)c(OC)c( OC)c3)CC2)cc(OC)c1OC; COc1cc(cc(c1OC)OC) C=CCCCN2CCCN(CC2)CCC/C=C/c3cc(c(c(c3)OC) OC)OC |
1,4-bis[(4E)-5-(3,4,5-trimethoxyphenyl)pent-4-en-1-yl]-1,4-diazepane |
| 46169 | WPJ | 1 | C19 H24 F2 N4 O4 | InChI=1S/C19H24F2N4O4/c1- 2-14-15(17(22)25-19(23)24 -14)29-8-4-7-28-12-6-3-5- 11(9-12)10-13(16(20)21)18 (26)27/h3,5-6,9,13,16H,2, 4,7-8,10H2,1H3,(H,26,27)( H4,22,23,24,25)/t13-/m0/s 1; QMHPAIITCHQDEY-ZDUSSCGKSA-N |
CCc1c(c(nc(n1)N)N)OCCCOc2cccc(c2)C[C@@H] (C(F)F)C(=O)O; CCc1nc(N)nc(N)c1OCCCOc2cc cc(C[CH](C(F)F)C(O)=O)c2; CCc1nc(N)nc(N) c1OCCCOc2cccc(C[C@@H](C(F)F)C(O)=O)c2; C Cc1nc(N)nc(c1OCCCOc2cccc(CC(C(F)F)C(O)=O )c2)N; CCc1c(c(nc(n1)N)N)OCCCOc2cccc(c2) CC(C(F)F)C(=O)O |
(2R)-2-[(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid |
| 46170 | WPK CHEMBL1430414 ZINC000013656634 |
1 | C7 H4 Cl F N2 | InChI=1S/C7H4ClFN2/c8-4-1 -6-7(2-5(4)9)11-3-10-6/h1 -3H,(H,10,11); YITVVUARATZCAT-UHFFFAOYSA-N |
Fc1cc2nc[nH]c2cc1Cl; Fc1cc2nc[NH]c2cc1Cl ; c1c2c(cc(c1Cl)F)nc[nH]2 |
6-chloro-5-fluoro-1H-benzimidazole |
| 46171 | WPL | 3 | C8 H14 O5 | InChI=1S/C8H14O5/c1-4-2-8 (13,7(11)12)3-5(9)6(4)10/ h4-6,9-10,13H,2-3H2,1H3,( H,11,12)/t4-,5+,6+,8-/m0/ s1; NMVUNDOHFYILSF-FJDLHZNMSA-N |
CC1CC(CC(C1O)O)(C(=O)O)O; C[C@H]1C[C@](C [C@H]([C@@H]1O)O)(C(=O)O)O; C[CH]1C[C](O )(C[CH](O)[CH]1O)C(O)=O; C[C@H]1C[C@](O) (C[C@@H](O)[C@@H]1O)C(O)=O |
(1~{S},3~{S},4~{R},5~{R})-3-methyl-1,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid |
| 46172 | WPM | 16 | C17 H19 N5 O4 S | InChI=1S/C17H19N5O4S/c1-1 1-6-12-9-18-20-17(12)14(7 -11)27(25,26)22(3)10-15(2 3)19-13-4-5-21(2)16(24)8- 13/h4-9H,10H2,1-3H3,(H,18 ,20)(H,19,23); PMYKBSXBMRYDGS-UHFFFAOYSA-N |
Cc1cc2cn[nH]c2c(c1)S(=O)(=O)N(C)CC(=O)NC 3=CC(=O)N(C=C3)C; CN(CC(=O)NC1=CC(=O)N(C )C=C1)[S](=O)(=O)c2cc(C)cc3cn[nH]c23; C3 (N(C)C=CC(NC(CN(C)S(c2cc(cc1cnnc12)C)(=O )=O)=O)=C3)=O |
N~2~-methyl-N~2~-[(5-methyl-1H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)glycinamide |
| 46173 | WPN | 5 | C14 H18 Br Cl N2 O3 S | InChI=1S/C14H18BrClN2O3S/ c15-12-1-3-13(4-2-12)22(2 0,21)18-7-5-11(6-8-18)10- 17-14(19)9-16/h1-4,11H,5- 10H2,(H,17,19); QWMBYQMPRPJMCY-UHFFFAOYSA-N |
c1cc(ccc1S(=O)(=O)N2CCC(CC2)CNC(=O)CCl)B r; ClCC(=O)NCC1CCN(CC1)[S](=O)(=O)c2ccc( Br)cc2 |
~{N}-[[1-(4-bromophenyl)sulfonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide |
| 46174 | WPO | 8 | C13 H18 N5 O7 P | InChI=1S/C13H18N5O7P/c1-2 -3-23-26(21,22)24-4-7-9(1 9)10(20)13(25-7)18-6-17-8 -11(14)15-5-16-12(8)18/h2 ,5-7,9-10,13,19-20H,1,3-4 H2,(H,21,22)(H2,14,15,16) /t7-,9-,10-,13-/m1/s1; LNGYCTNQUWBENP-QYVSTXNMSA-N |
O=P(O)(OCC=C)OCC1OC(n2cnc3c(N)ncnc32)C(O )C1O; C=CCOP(=O)(O)OCC1C(C(C(O1)n2cnc3c2 ncnc3N)O)O; Nc1ncnc2n(cnc12)[CH]3O[CH](C O[P](O)(=O)OCC=C)[CH](O)[CH]3O; Nc1ncnc2 n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OCC=C) [C@@H](O)[C@H]3O; C=CCOP(=O)(O)OC[C@@H]1 [C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
5'-O-{(S)-hydroxy[(prop-2-en-1-yl)oxy]phosphoryl}adenosine |
| 46175 | WPP CHEMBL702 DB00319 ZINC000003913937 |
5 | C23 H27 N5 O7 S | InChI=1S/C23H27N5O7S/c1-4 -26-10-11-27(19(32)18(26) 31)22(35)25-13(12-8-6-5-7 -9-12)16(29)24-14-17(30)2 8-15(21(33)34)23(2,3)36-2 0(14)28/h5-9,13-15,20H,4, 10-11H2,1-3H3,(H,24,29)(H ,25,35)(H,33,34)/t13-,14- ,15+,20-/m1/s1; IVBHGBMCVLDMKU-GXNBUGAJSA-N |
CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccccc2)C (=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C )C(=O)O; O=C1C(=O)N(CC)CCN1C(=O)NC(c2ccc cc2)C(=O)NC4C(=O)N3C(C(=O)O)C(SC34)(C)C; CCN1CCN(C(=O)C1=O)C(=O)NC(c2ccccc2)C(=O )NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O; CCN1CCN (C(=O)N[CH](C(=O)N[CH]2[CH]3SC(C)(C)[CH] (N3C2=O)C(O)=O)c4ccccc4)C(=O)C1=O; CCN1C CN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)( C)[C@@H](N3C2=O)C(O)=O)c4ccccc4)C(=O)C1= O |
Piperacillin; (2S,5R,6R)-6-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thi a-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
| 46176 | WPQ | 1 | C14 H15 N O5 S | InChI=1S/C14H15NO5S/c1-2- 20-14(19)10-6-7-21-12(10) 15-11(16)8-4-3-5-9(8)13(1 7)18/h6-7H,2-5H2,1H3,(H,1 5,16)(H,17,18); RJIGDIKBHOJJOS-UHFFFAOYSA-N |
CCOC(=O)c1ccsc1NC(=O)C2=C(CCC2)C(=O)O; C COC(=O)c1ccsc1NC(=O)C=1CCCC=1C(=O)O; CCO C(=O)c1ccsc1NC(=O)C2=C(CCC2)C(O)=O |
2-{[3-(ethoxycarbonyl)thiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid |
| 46177 | WPR CHEMBL5570230 |
1 | C20 H20 N6 | InChI=1S/C20H20N6/c1-12-1 8(13(2)26(25-12)10-14-3-4 -14)16-7-15(8-21-9-16)17- 5-6-22-20-19(17)23-11-24- 20/h5-9,11,14H,3-4,10H2,1 -2H3,(H,22,23,24); AGXHDPYHRCHDBA-UHFFFAOYSA-N |
Cc1c(c(n(n1)CC2CC2)C)c3cc(cnc3)c4ccnc5c4 [nH]cn5; Cc1nn(CC2CC2)c(C)c1c3cncc(c3)c4 ccnc5nc[nH]c45 |
7-[5-[1-(cyclopropylmethyl)-3,5-dimethyl-pyrazol-4-yl]pyridin-3-yl]-1~{H}-imidazo[4,5-b]pyridine |
| 46178 | WPS ZINC000004353708 |
6 | C5 H6 N4 | InChI=1S/C5H6N4/c1-3-4(2- 6)5(7)9-8-3/h1H3,(H3,7,8, 9); CRRHJAMDQMQGKG-UHFFFAOYSA-N |
Cc1n[nH]c(N)c1C#N; Cc1c(c([nH]n1)N)C#N; n1nc(c(C#N)c1N)C |
5-amino-3-methyl-1H-pyrazole-4-carbonitrile |
| 46179 | WPT CHEMBL207881 ZINC000013831241 |
1 | C22 H21 N O3 | InChI=1S/C22H21NO3/c24-22 (25)14-11-17-9-12-19(13-1 0-17)23-16-18-5-4-8-21(15 -18)26-20-6-2-1-3-7-20/h1 -10,12-13,15,23H,11,14,16 H2,(H,24,25); DGENZVKCTGIDRZ-UHFFFAOYSA-N |
O=C(O)CCc1ccc(cc1)NCc1cc(Oc2ccccc2)ccc1; c1ccc(cc1)Oc2cccc(c2)CNc3ccc(cc3)CCC(=O )O; OC(=O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2) cc1 |
3-(4-{[(3-phenoxyphenyl)methyl]amino}phenyl)propanoic acid |
| 46180 | WPU | 1 | C11 H8 Cl2 N2 O2 S | InChI=1S/C11H8Cl2N2O2S/c1 2-6-2-1-5(3-7(6)13)10-15- 8(4-18-10)9(16)14-11(15)1 7/h1-3,8,10H,4H2,(H,14,16 ,17)/t8-,10-/m1/s1; ILQMZMXREJZGHA-PSASIEDQSA-N |
Clc1ccc(cc1Cl)[C@H]2SC[C@H]3N2C(=O)NC3=O ; c1cc(c(cc1[C@@H]2N3[C@H](CS2)C(=O)NC3= O)Cl)Cl; Clc1ccc(cc1Cl)[CH]2SC[CH]3N2C(= O)NC3=O; Clc1ccc(cc1Cl)C1SCC2C(=O)NC(=O) N12; c1cc(c(cc1C2N3C(CS2)C(=O)NC3=O)Cl)C l |
(3R,4R,7aS)-3-(3,4-dichlorophenyl)-1H,3H-imidazo[1,5-c][1,3]thiazole-5,7(6H,7aH)-dione |
| 46181 | WPV ZINC000012370809 |
1 | C6 H7 Br N2 | InChI=1S/C6H7BrN2/c7-6-1- 5(2-8)3-9-4-6/h1,3-4H,2,8 H2; OQUHYNMITHDQLD-UHFFFAOYSA-N |
c1c(cncc1Br)CN; n1cc(cc(c1)Br)CN; NCc1cn cc(Br)c1 |
1-(5-bromopyridin-3-yl)methanamine |
| 46182 | WPW | 1 | C14 H17 Cl2 F N2 O3 S | InChI=1S/C14H17Cl2FN2O3S/ c15-8-14(20)18-9-10-3-5-1 9(6-4-10)23(21,22)11-1-2- 12(16)13(17)7-11/h1-2,7,1 0H,3-6,8-9H2,(H,18,20); IHGXXAROVLOLDO-UHFFFAOYSA-N |
c1cc(c(cc1S(=O)(=O)N2CCC(CC2)CNC(=O)CCl) F)Cl; Fc1cc(ccc1Cl)[S](=O)(=O)N2CCC(CC2) CNC(=O)CCl |
2-chloranyl-~{N}-[[1-(4-chloranyl-3-fluoranyl-phenyl)sulfonylpiperidin-4-yl]methyl]ethanamide |
| 46183 | WPX | 1 | C23 H22 F N5 O2 | InChI=1S/C23H22FN5O2/c1-1 2-9-16(28-23(31)20(30)14- 5-4-6-15(24)10-14)7-8-17( 12)18-11-29(3)22-19(18)21 (25)26-13(2)27-22/h4-11,2 0,30H,1-3H3,(H,28,31)(H2, 25,26,27)/t20-/m1/s1; NZUZHCPIKAILKT-HXUWFJFHSA-N |
Cc1cc(ccc1c2cn(c3c2c(nc(n3)C)N)C)NC(=O)C (c4cccc(c4)F)O; Fc1cccc(c1)C(O)C(=O)Nc1c cc(c2cn(C)c3nc(C)nc(N)c32)c(C)c1; Cn1cc( c2ccc(NC(=O)[C@H](O)c3cccc(F)c3)cc2C)c4c (N)nc(C)nc14; Cn1cc(c2ccc(NC(=O)[CH](O)c 3cccc(F)c3)cc2C)c4c(N)nc(C)nc14; Cc1cc(c cc1c2cn(c3c2c(nc(n3)C)N)C)NC(=O)[C@@H](c 4cccc(c4)F)O |
(2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide |
| 46184 | WPY ZINC000000125033 |
1 | C5 H6 N2 O S | InChI=1S/C5H6N2OS/c1-4(8) 7-5-6-2-3-9-5/h2-3H,1H3,( H,6,7,8); WXPLRSVMGRAIGW-UHFFFAOYSA-N |
n1c(NC(=O)C)scc1; CC(=O)Nc1nccs1; CC(=O) Nc1sccn1 |
N-(1,3-thiazol-2-yl)acetamide |
| 46185 | WPZ CHEMBL1533462 ZINC000015986903 |
1 | C10 H9 N3 O | InChI=1S/C10H9N3O/c1-7-10 (14)11-9(13-12-7)8-5-3-2- 4-6-8/h2-6H,1H3,(H,11,13, 14); GQOHHBLOVGBIIF-UHFFFAOYSA-N |
Oc1nc(nnc1C)c1ccccc1; Cc1c(nc(nn1)c2cccc c2)O; Cc1nnc(nc1O)c2ccccc2 |
6-methyl-3-phenyl-1,2,4-triazin-5-ol |
| 46186 | WQ0 | 1 | C14 H17 Br Cl F N2 O3 S | InChI=1S/C14H17BrClFN2O3S /c15-12-2-1-11(7-13(12)17 )23(21,22)19-5-3-10(4-6-1 9)9-18-14(20)8-16/h1-2,7, 10H,3-6,8-9H2,(H,18,20); SCQFBPIJVIGIAH-UHFFFAOYSA-N |
c1cc(c(cc1S(=O)(=O)N2CCC(CC2)CNC(=O)CCl) F)Br; Fc1cc(ccc1Br)[S](=O)(=O)N2CCC(CC2) CNC(=O)CCl |
~{N}-[[1-(4-bromanyl-3-fluoranyl-phenyl)sulfonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide |
| 46187 | WQ1 ZINC000001656171 |
1 | C7 H9 N O | InChI=1S/C7H9NO/c1-6-2-3- 8-4-7(6)5-9/h2-4,9H,5H2,1 H3; YZWSTKQAGIQVJK-UHFFFAOYSA-N |
Cc1ccncc1CO; n1cc(CO)c(cc1)C | (4-methylpyridin-3-yl)methanol |
| 46188 | WQ2 | 1 | C24 H22 F3 N5 O2 | InChI=1S/C24H22F3N5O2/c1- 12-9-16(31-23(34)20(33)14 -5-4-6-15(10-14)24(25,26) 27)7-8-17(12)18-11-32(3)2 2-19(18)21(28)29-13(2)30- 22/h4-11,20,33H,1-3H3,(H, 31,34)(H2,28,29,30)/t20-/ m1/s1; GSRBTRZCHOMAAI-HXUWFJFHSA-N |
Cc1cc(ccc1c2cn(c3c2c(nc(n3)C)N)C)NC(=O)[ C@@H](c4cccc(c4)C(F)(F)F)O; Cc1cc(ccc1c2 cn(c3c2c(nc(n3)C)N)C)NC(=O)C(c4cccc(c4)C (F)(F)F)O; Cn1cc(c2ccc(NC(=O)[CH](O)c3cc cc(c3)C(F)(F)F)cc2C)c4c(N)nc(C)nc14; FC( F)(F)c1cccc(c1)C(O)C(=O)Nc1ccc(c2cn(C)c3 nc(C)nc(N)c32)c(C)c1; Cn1cc(c2ccc(NC(=O) [C@H](O)c3cccc(c3)C(F)(F)F)cc2C)c4c(N)nc (C)nc14 |
(2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetamide |
| 46189 | WQ3 | 1 | C16 H14 Cl N3 O4 | InChI=1S/C16H14ClN3O4/c1- 8-18-15(24-20-8)12-6-5-9( 17)7-13(12)19-14(21)10-3- 2-4-11(10)16(22)23/h5-7H, 2-4H2,1H3,(H,19,21)(H,22, 23); ITTMFAALHYWDBB-UHFFFAOYSA-N |
Cc1nc(on1)c2ccc(cc2NC(=O)C3=C(CCC3)C(=O) O)Cl; Cc1nc(on1)c1ccc(Cl)cc1NC(=O)C=1CCC C=1C(=O)O; Cc1noc(n1)c2ccc(Cl)cc2NC(=O)C 3=C(CCC3)C(O)=O |
2-{[(2M)-5-chloro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl}cyclopent-1-ene-1-carboxylic acid |
| 46190 | WQ4 ZINC000000335545 |
1 | C5 H5 N3 O | InChI=1S/C5H5N3O/c1-3-8-4 (2-6)5(7)9-3/h7H2,1H3; OVIXKBXQNCJGDG-UHFFFAOYSA-N |
Cc1nc(c(o1)N)C#N; N#Cc1c(oc(n1)C)N; Cc1o c(N)c(n1)C#N |
5-amino-2-methyl-1,3-oxazole-4-carbonitrile |
| 46191 | WQ5 | 1 | C15 H17 Cl F4 N2 O3 S | InChI=1S/C15H17ClF4N2O3S/ c16-8-14(23)21-9-10-3-5-2 2(6-4-10)26(24,25)11-1-2- 12(13(17)7-11)15(18,19)20 /h1-2,7,10H,3-6,8-9H2,(H, 21,23); SZVYGKWJPKHBSP-UHFFFAOYSA-N |
Fc1cc(ccc1C(F)(F)F)[S](=O)(=O)N2CCC(CC2) CNC(=O)CCl; c1cc(c(cc1S(=O)(=O)N2CCC(CC2 )CNC(=O)CCl)F)C(F)(F)F |
2-chloranyl-~{N}-[[1-[3-fluoranyl-4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]ethanamide |
| 46192 | WQ6 CHEMBL5409832 |
1 | C20 H27 N5 O3 S | InChI=1S/C20H27N5O3S/c1-1 4-4-3-9-25(14)19(26)15-5- 6-16-13-21-20(23-18(16)12 -15)22-17-7-10-24(11-8-17 )29(2,27)28/h5-6,12-14,17 H,3-4,7-11H2,1-2H3,(H,21, 22,23)/t14-/m0/s1; YDWWYYKRPBLWJY-AWEZNQCLSA-N |
C[C@H]1CCCN1C(=O)c2ccc3cnc(NC4CCN(CC4)[S ](C)(=O)=O)nc3c2; O=S(C)(=O)N1CCC(Nc2nc3 cc(ccc3cn2)C(=O)N2CCCC2C)CC1; CC1CCCN1C( =O)c2ccc3cnc(nc3c2)NC4CCN(CC4)S(=O)(=O)C ; C[C@H]1CCCN1C(=O)c2ccc3cnc(nc3c2)NC4CC N(CC4)S(=O)(=O)C; C[CH]1CCCN1C(=O)c2ccc3 cnc(NC4CCN(CC4)[S](C)(=O)=O)nc3c2 |
(2-{[1-(methanesulfonyl)piperidin-4-yl]amino}quinazolin-7-yl)[(2S)-2-methylpyrrolidin-1-yl]methanone |
| 46193 | WQ7 CHEMBL4578665 ZINC000022220049 |
1 | C7 H10 N2 O | InChI=1S/C7H10N2O/c8-4-6- 9-5-2-1-3-7(9)10/h1-3,5H, 4,6,8H2; IZSOENLZRWXCER-UHFFFAOYSA-N |
NCCN1C(C=CC=C1)=O; C1=CC(=O)N(C=C1)CCN; NCCN1C=CC=CC1=O |
1-(2-aminoethyl)pyridin-2(1H)-one |
| 46194 | WQ8 | 1 | C15 H15 N O2 S | InChI=1S/C15H15NO2S/c17-1 5(18)13-9-6-5-8(7-9)12(13 )14-16-10-3-1-2-4-11(10)1 9-14/h1-4,8-9,12-13H,5-7H 2,(H,17,18)/t8-,9+,12+,13 +/m0/s1; SEAHMXJMFDLNIE-HIAZDOBYSA-N |
c1ccc2c(c1)nc(s2)[C@@H]3[C@H]4CC[C@H](C4 )[C@H]3C(=O)O; OC(=O)[CH]1[CH]2CC[CH](C2 )[CH]1c3sc4ccccc4n3; OC(=O)[C@@H]1[C@@H] 2CC[C@@H](C2)[C@H]1c3sc4ccccc4n3; c1ccc2 c(c1)nc(s2)C3C4CCC(C4)C3C(=O)O; O=C(O)C1 C2CCC(C2)C1c1nc2ccccc2s1 |
(1R,2R,3R,4S)-3-(1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxylic acid |
| 46195 | WQ9 | 6 | C15 H17 Br Cl F N2 O3 S | InChI=1S/C15H17BrClFN2O3S /c16-12-2-1-11(7-13(12)18 )24(22,23)20-6-4-15(10-20 )3-5-19(9-15)14(21)8-17/h 1-2,7H,3-6,8-10H2/t15-/m1 /s1; RVTGGWFEHOZRDJ-OAHLLOKOSA-N |
Fc1cc(ccc1Br)[S](=O)(=O)N2CC[C]3(CCN(C3) C(=O)CCl)C2; Fc1cc(ccc1Br)[S](=O)(=O)N2C C[C@@]3(CCN(C3)C(=O)CCl)C2; c1cc(c(cc1S( =O)(=O)N2CCC3(C2)CCN(C3)C(=O)CCl)F)Br; c 1cc(c(cc1S(=O)(=O)N2CC[C@]3(C2)CCN(C3)C( =O)CCl)F)Br |
1-[(5~{R})-2-(4-bromanyl-3-fluoranyl-phenyl)sulfonyl-2,7-diazaspiro[4.4]nonan-7-yl]-2-chloranyl-ethanone |
| 46196 | WQA ZINC000018556296 |
1 | C6 H6 N4 | InChI=1S/C6H6N4/c7-5-1-4- 2-9-10-6(4)8-3-5/h1-3H,7H 2,(H,8,9,10); OVICNYHPCJRQEY-UHFFFAOYSA-N |
n1c2c(cc(N)c1)cnn2; c1c2c[nH]nc2ncc1N; N c1cnc2n[nH]cc2c1 |
2H-pyrazolo[3,4-b]pyridin-5-amine |
| 46197 | WQB | 2 | C21 H23 F6 N O3 S | InChI=1S/C21H23F6NO3S/c1- 2-3-4-8-15-28(32(30,31)18 -9-6-5-7-10-18)17-13-11-1 6(12-14-17)19(29,20(22,23 )24)21(25,26)27/h5-7,9-14 ,29H,2-4,8,15H2,1H3; SASBEAQTFLSSHQ-UHFFFAOYSA-N |
CCCCCCN(c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O )S(=O)(=O)c2ccccc2; CCCCCCN(c1ccc(cc1)C( O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c2ccccc2 ; O=S(=O)(N(CCCCCC)c1ccc(cc1)C(O)(C(F)(F )F)C(F)(F)F)c1ccccc1 |
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylbenzenesulfonamide |
| 46198 | WQC | 1 | C12 H11 N O3 S2 | InChI=1S/C12H11NO3S2/c1-1 6-8-3-2-4-9(5-8)17-7-11-1 3-10(6-18-11)12(14)15/h2- 6H,7H2,1H3,(H,14,15); UBUTXTKFOKXVRZ-UHFFFAOYSA-N |
COc1cccc(SCc2scc(n2)C(O)=O)c1; COc1cccc( c1)SCc2nc(cs2)C(=O)O; O=C(O)c1csc(CSc2cc cc(OC)c2)n1 |
2-{[(3-methoxyphenyl)sulfanyl]methyl}-1,3-thiazole-4-carboxylic acid |
| 46199 | WQD ZINC000030730266 |
2 | C15 H23 N3 O16 P2 | InChI=1S/C15H23N3O16P2/c1 9-5-16-6-3-30-14(12(24)9( 6)21)33-36(28,29)34-35(26 ,27)31-4-7-10(22)11(23)13 (32-7)18-2-1-8(20)17-15(1 8)25/h1-2,5-7,9-14,21-24H ,3-4H2,(H,16,19)(H,26,27) (H,28,29)(H,17,20,25)/t6- ,7+,9-,10+,11+,12+,13+,14 +/m0/s1; QGYFHZBDXXNYAX-RTXATJJPSA-N |
C1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C (O2)N3C=CC(=O)NC3=O)O)O)O)O)NC=O; C1[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)NC=O; O[CH]1[CH](O)[CH ](OC[CH]1NC=O)O[P](O)(=O)O[P](O)(=O)OC[C H]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O; C(OP(OP(O)(=O)OC1C(O)C(O)C(NC=O)CO1)(=O) O)C3C(C(O)C(N2C=CC(NC2=O)=O)O3)O; O[C@@H ]1[C@@H](O)[C@H](OC[C@@H]1NC=O)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 |
UDP-4-deoxy-4-formamido-beta-L-arabinopyranose; [[(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~{S},5~{S})-5-formamido-3,4-bis(oxidanyl)oxan-2-yl] hydrogen phosphate |
| 46200 | WQE | 1 | C15 H17 Br Cl F N2 O3 S | InChI=1S/C15H17BrClFN2O3S /c16-12-3-2-11(6-13(12)18 )24(22,23)20-5-1-4-15(10- 20)8-19(9-15)14(21)7-17/h 2-3,6H,1,4-5,7-10H2; UASFTGYOOMVYPB-UHFFFAOYSA-N |
Fc1cc(ccc1Br)[S](=O)(=O)N2CCCC3(CN(C3)C( =O)CCl)C2; c1cc(c(cc1S(=O)(=O)N2CCCC3(C2 )CN(C3)C(=O)CCl)F)Br |
1-[8-(4-bromanyl-3-fluoranyl-phenyl)sulfonyl-2,8-diazaspiro[3.5]nonan-2-yl]-2-chloranyl-ethanone |