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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 45601 | W8Y CHEMBL4449977 |
2 | C24 H21 N5 O3 | InChI=1S/C24H21N5O3/c1-28 -22(12-18(27-28)15-6-3-2- 4-7-15)26-19-10-17(30)11- 21(31)23(19)24(32)29-13-1 6-8-5-9-25-20(16)14-29/h2 -12,26,30-31H,13-14H2,1H3; BMYNNJVPFOZAKG-UHFFFAOYSA-N |
c1(cc(cc(c1C(=O)N2Cc3c(C2)cccn3)Nc5cc(c4 ccccc4)nn5C)O)O; Cn1c(cc(n1)c2ccccc2)Nc3 cc(cc(c3C(=O)N4Cc5cccnc5C4)O)O; Cn1nc(cc 1Nc2cc(O)cc(O)c2C(=O)N3Cc4cccnc4C3)c5ccc cc5 |
(5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl){2,4-dihydroxy-6-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)amino]phenyl}methanone |
| 45602 | W8Z CHEMBL3991250 ZINC000098209574 |
2 | C19 H18 N2 O6 | InChI=1S/C19H18N2O6/c1-26 -10-27-15-9-12-5-3-2-4-11 (12)8-13(15)6-7-14-16(18( 23)24)20-19(25)21-17(14)2 2/h2-5,8-9H,6-7,10H2,1H3, (H,23,24)(H2,20,21,22,25); UIWLSMYBMFEGSE-UHFFFAOYSA-N |
COCOc1cc2ccccc2cc1CCC3=C(NC(=O)NC3=O)C(O )=O; O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccc cc2cc3OCOC; COCOc1cc2ccccc2cc1CCC3=C(NC( =O)NC3=O)C(=O)O |
5-{2-[3-(methoxymethoxy)naphthalen-2-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 45603 | W90 ZINC000000101009 |
2 | C13 H15 Cl2 N O3 | InChI=1S/C13H15Cl2NO3/c1- 13(2,7-12(18)19)6-11(17)1 6-10-4-8(14)3-9(15)5-10/h 3-5H,6-7H2,1-2H3,(H,16,17 )(H,18,19); RHQOVBPVXKPJBH-UHFFFAOYSA-N |
CC(C)(CC(O)=O)CC(=O)Nc1cc(Cl)cc(Cl)c1; C C(C)(CC(=O)Nc1cc(cc(c1)Cl)Cl)CC(=O)O; Cl c1cc(NC(=O)CC(C)(C)CC(=O)O)cc(Cl)c1 |
5-(3,5-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid |
| 45604 | W91 CHEMBL143305 DB08728 |
2 | C16 H16 Cl2 N2 O3 | InChI=1S/C16H16Cl2N2O3/c1 -10-7-12(23-20-10)3-2-5-2 1-15-13(17)8-11(9-14(15)1 8)16-19-4-6-22-16/h7-9H,2 -6H2,1H3; TUGBWRGTMLOFAX-UHFFFAOYSA-N |
Cc1cc(on1)CCCOc2c(cc(cc2Cl)C3=NCCO3)Cl; Cc1cc(CCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1; Clc3c(OCCCc1onc(c1)C)c(Cl)cc(C2=NCCO2)c3 |
5-(3-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PROPYL)-3-METHYL ISOXAZOLE; WIN56291 |
| 45605 | W92 CHEMBL275079 |
3 | C7 H9 N O5 | InChI=1S/C7H9NO5/c8-7(6(1 1)12)1-13-4-2(3(4)7)5(9)1 0/h2-4H,1,8H2,(H,9,10)(H, 11,12)/t2?,3-,4+,7+/m1/s1; YASVRZWVUGJELU-BXPDIHNCSA-N |
N[C]1(CO[CH]2[CH]([CH]12)C(O)=O)C(O)=O; C1C(C2C(C2O1)C(=O)O)(C(=O)O)N; N[C@]1(CO [C@H]2[C@@H]([C@@H]12)C(O)=O)C(O)=O; C1[ C@]([C@@H]2[C@H]([C@@H]2O1)C(=O)O)(C(=O) O)N |
(1R,4R,5S,6R)-4-azanyl-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid |
| 45606 | W93 ZINC000036949536 |
1 | C9 H13 N O2 | InChI=1S/C9H13NO2/c1-12-8 -4-2-3-7(5-8)9(10)6-11/h2 -5,9,11H,6,10H2,1H3/t9-/m 0/s1; HAHLSZOSVFWLMM-VIFPVBQESA-N |
COc1cccc(c1)[C@@H](N)CO; COc1cccc(c1)C(C O)N; COc1cccc(c1)[C@H](CO)N; COc1cc(ccc1 )C(N)CO; COc1cccc(c1)[CH](N)CO |
(2R)-2-amino-2-(3-methoxyphenyl)ethan-1-ol |
| 45607 | W94 CHEMBL2147710 ZINC000095607136 |
2 | C23 H28 F3 N5 O S | InChI=1S/C23H28F3N5OS/c24 -23(25,26)21-13-20(31(28- 21)17-4-2-1-3-5-17)16-6-8 -29(9-7-16)18-12-19(27-14 -18)22(32)30-10-11-33-15- 30/h1-5,13,16,18-19,27H,6 -12,14-15H2/t18-,19-/m0/s 1; CYNIHEXFNGMKLP-OALUTQOASA-N |
c1ccc(cc1)n2c(cc(n2)C(F)(F)F)C3CCN(CC3)C 4CC(NC4)C(=O)N5CCSC5; FC(F)(F)c1cc([C@H] 2CCN(CC2)[C@@H]3CN[C@@H](C3)C(=O)N4CCSC4 )n(n1)c5ccccc5; FC(F)(F)c1cc([CH]2CCN(CC 2)[CH]3CN[CH](C3)C(=O)N4CCSC4)n(n1)c5ccc cc5; c1ccc(cc1)n2c(cc(n2)C(F)(F)F)C3CCN( CC3)[C@H]4C[C@H](NC4)C(=O)N5CCSC5; O=C(N 1CCSC1)C5NCC(N4CCC(c3cc(nn3c2ccccc2)C(F) (F)F)CC4)C5 |
[(2S,4S)-4-{4-[1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrrolidin-2-yl](1,3-thiazolidin-3-yl)methanone |
| 45608 | W95 ZINC000095079889 |
1 | C15 H24 O4 | InChI=1S/C15H24O4/c1-8(2) 10-5-4-9(3)6-13(10)19-15( 18)12-7-11(12)14(16)17/h8 -13H,4-7H2,1-3H3,(H,16,17 )/t9-,10+,11+,12+,13-/m1/ s1; ZJAOAVRRNBJCLX-QNWJLWSRSA-N |
CC1CCC(C(C1)OC(=O)C2CC2C(=O)O)C(C)C; O=C (OC1CC(C)CCC1C(C)C)C1CC1C(=O)O; C[C@@H]1 CC[C@H]([C@@H](C1)OC(=O)[C@H]2C[C@@H]2C( =O)O)C(C)C; CC(C)[C@@H]1CC[C@@H](C)C[C@H ]1OC(=O)[C@H]2C[C@@H]2C(O)=O; CC(C)[CH]1 CC[CH](C)C[CH]1OC(=O)[CH]2C[CH]2C(O)=O |
(1S,2S)-2-({[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}carbonyl)cyclopropane-1-carboxylic acid |
| 45609 | W96 CHEMBL5542553 |
1 | C14 H11 N3 | InChI=1S/C14H11N3/c1-2-4- 13-11(3-1)9-16-10-14(13)1 7-12-5-7-15-8-6-12/h1-10H ,(H,15,17); FLAHEXULHVZYHT-UHFFFAOYSA-N |
c1ccc2c(c1)cncc2Nc3ccncc3; N(c1ccncc1)c2 cncc3ccccc23 |
N-pyridin-4-ylisoquinolin-4-amine |
| 45610 | W97 CHEMBL3039529 DB12209 ZINC000095627912 |
1 | C12 H14 N4 O | InChI=1S/C12H14N4O/c1-4-8 -7-13-10-11(14-8)16(12(17 )15-10)9(5-2)6-3/h1,7,9H, 5-6H2,2-3H3,(H,13,15,17); RSQGZEAXODVTOL-UHFFFAOYSA-N |
CCC(CC)n1c2c(ncc(n2)C#C)nc1O; CCC(CC)n1c (O)nc2ncc(nc12)C#C; C#Cc1cnc2c(n1)n(c(n2 )O)C(CC)CC |
6-ethynyl-1-(pentan-3-yl)-1H-imidazo[4,5-b]pyrazin-2-ol |
| 45611 | W98 | 1 | C9 H13 N O2 S2 | InChI=1S/C9H13NO2S2/c1-14 (11,12)10(8-4-5-8)7-9-3-2 -6-13-9/h2-3,6,8H,4-5,7H2 ,1H3; NMSMYGVMMBHOAS-UHFFFAOYSA-N |
O=S(C)(=O)N(Cc1cccs1)C1CC1; CS(=O)(=O)N( Cc1cccs1)C2CC2; C[S](=O)(=O)N(Cc1sccc1)C 2CC2 |
N-cyclopropyl-N-[(thiophen-2-yl)methyl]methanesulfonamide |
| 45612 | W99 | 8 | C18 H21 N3 O3 S | InChI=1S/C18H21N3O3S/c1-1 1-5-12(2)8-21(7-11)17(22) 14-9-25-18(20-14)19-13-3- 4-15-16(6-13)24-10-23-15/ h3-4,6,9,11-12H,5,7-8,10H 2,1-2H3,(H,19,20)/t11-,12 +; UBMOUBBRNPNZPM-TXEJJXNPSA-N |
CC1CC(CN(C1)C(=O)c2csc(n2)Nc3ccc4c(c3)OC O4)C; C[C@@H]1C[C@H](C)CN(C1)C(=O)c2csc( Nc3ccc4OCOc4c3)n2; C[CH]1C[CH](C)CN(C1)C (=O)c2csc(Nc3ccc4OCOc4c3)n2; C[C@@H]1C[C @@H](CN(C1)C(=O)c2csc(n2)Nc3ccc4c(c3)OCO 4)C |
[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone |
| 45613 | W9A CHEMBL5083918 |
2 | C17 H28 F N O2 | InChI=1S/C17H28FNO2/c1-3- 5-13(6-4-2)12-21-17-11-14 (7-8-15(17)18)16(20)9-10- 19/h7-8,11,13,16,20H,3-6, 9-10,12,19H2,1-2H3/t16-/m 1/s1; WDYVEMOTVIKKNU-MRXNPFEDSA-N |
C(C(c1ccc(F)c(OCC(CCC)CCC)c1)O)CN; CCCC( CCC)COc1cc(ccc1F)[CH](O)CCN; CCCC(CCC)CO c1cc(ccc1F)C(CCN)O; CCCC(CCC)COc1cc(ccc1 F)[C@@H](CCN)O; CCCC(CCC)COc1cc(ccc1F)[C @H](O)CCN |
(1R)-3-amino-1-{4-fluoro-3-[(2-propylpentyl)oxy]phenyl}propan-1-ol |
| 45614 | W9B | 2 | C17 H23 F3 O4 | InChI=1S/C17H23F3O4/c1-14 (2,3)9-7-10(15(4,5)6)12(2 1)11(8-9)16(24,13(22)23)1 7(18,19)20/h7-8,21,24H,1- 6H3,(H,22,23)/t16-/m1/s1; ZEMDUTKBHNQQIG-MRXNPFEDSA-N |
CC(C)(C)c1cc(c(c(c1)C(C)(C)C)O)[C@@](C(= O)O)(C(F)(F)F)O; OC(c1cc(cc(c1O)C(C)(C)C )C(C)(C)C)(C(=O)O)C(F)(F)F; CC(C)(C)c1cc (c(O)c(c1)[C@@](O)(C(O)=O)C(F)(F)F)C(C)( C)C; CC(C)(C)c1cc(c(c(c1)C(C(=O)O)(C(F)( F)F)O)O)C(C)(C)C; CC(C)(C)c1cc(c(O)c(c1) [C](O)(C(O)=O)C(F)(F)F)C(C)(C)C |
(2R)-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid |
| 45615 | W9C | 0 | C27 H41 O8 | InChI=1S/C27H42O8/c1-13(2 )19-8-16-9-25(11-28)18-7- 6-14(3)17(18)10-26(16,27( 19,25)24(31)32)12-34-23-2 1(30)20(29)22(33-5)15(4)3 5-23/h11,13-23,29-30H,6-1 0,12H2,1-5H3,(H,31,32)/p- 1/t14-,15-,16+,17-,18-,19 +,20+,21+,22-,23+,25+,26+ ,27+/m1/s1; DIBGPTPYRVEPSP-LFCZXAENSA-M |
CC1CCC2C1CC3(C4CC(C3(C2(C4)C=O)C(=O)[O-] )C(C)C)COC5C(C(C(C(O5)C)OC)O)O; C[C@@H]1 CC[C@@H]2[C@@H]1C[C@@]3([C@H]4C[C@H]([C@ @]3([C@@]2(C4)C=O)C(=O)[O-])C(C)C)CO[C@@ H]5[C@H]([C@@H]([C@@H]([C@H](O5)C)OC)O)O ; CO[CH]1[CH](C)O[CH](OC[C]23C[CH]4[CH]( C)CC[CH]4[C]5(C[CH]2C[CH](C(C)C)[C]35C([ O-])=O)C=O)[CH](O)[CH]1O; CO[C@@H]1[C@@H ](C)O[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C @H]4[C@]5(C[C@@H]2C[C@@H](C(C)C)[C@@]35C ([O-])=O)C=O)[C@@H](O)[C@@H]1O; CC(C)C1C C2CC3(C=O)C4CCC(C)C4CC2(COC2OC(C)C(OC)C( O)C2O)C13C([O-])=O |
(1S,3S,3aR,4S,4aR,7R,7aR,8aS)-8a-{[(6-deoxy-4-O-methyl-alpha-D-altropyranosyl)oxy]methyl}-4-formyl-7-methyl-3-(propan-2-yl)decahydro-1,4-methano-s-indacene-3a(1H)-carboxylate |
| 45616 | W9D CHEMBL4748154 |
2 | C24 H22 N6 O4 | InChI=1S/C24H22N6O4/c1-24 (2)18-10-15(8-9-16(18)22( 32)34-24)27-23-25-11-17(2 1-30-26-13-33-21)20(29-23 )28-19(12-31)14-6-4-3-5-7 -14/h3-11,13,19,31H,12H2, 1-2H3,(H2,25,27,28,29)/t1 9-/m1/s1; RVSSNRBUPQUIEG-LJQANCHMSA-N |
CC1(C)OC(=O)c2ccc(Nc3ncc(c(N[CH](CO)c4cc ccc4)n3)c5ocnn5)cc12; CC1(c2cc(ccc2C(=O) O1)Nc3ncc(c(n3)N[C@H](CO)c4ccccc4)c5nnco 5)C; CC1(c2cc(ccc2C(=O)O1)Nc3ncc(c(n3)NC (CO)c4ccccc4)c5nnco5)C; c1cc(cc2c1C(OC2( C)C)=O)Nc4ncc(c3ocnn3)c(n4)NC(CO)c5ccccc 5; CC1(C)OC(=O)c2ccc(Nc3ncc(c(N[C@H](CO) c4ccccc4)n3)c5ocnn5)cc12 |
5-{[4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino}-3,3-dimethyl-2-benzofuran-1(3H)-one |
| 45617 | W9E ZINC000012650621 |
2 | C8 H7 F3 N2 O | InChI=1S/C8H7F3N2O/c9-8(1 0,11)6-3-1-5(2-4-6)7(12)1 3-14/h1-4,14H,(H2,12,13); QCVFLUSIBKAKPC-UHFFFAOYSA-N |
c1cc(ccc1C(=N)NO)C(F)(F)F; [H]/N=C(\c1cc c(cc1)C(F)(F)F)/NO; ONC(=N)c1ccc(cc1)C(F )(F)F; FC(F)(F)c1ccc(cc1)C(=N)NO |
N-hydroxy-4-(trifluoromethyl)benzene-1-carboximidamide |
| 45618 | W9F | 1 | C11 H8 Cl2 N2 O2 S | InChI=1S/C11H8Cl2N2O2S/c1 -11(5-2-3-6(12)7(13)4-5)8 (16)14-10(18)15-9(11)17/h 2-4H,1H3,(H2,14,15,16,17, 18); VFBNGIYTHHJIJA-UHFFFAOYSA-N |
CC1(C(=O)NC(=S)NC1=O)c1ccc(Cl)c(Cl)c1; C C1(C(=O)NC(=S)NC1=O)c2ccc(c(c2)Cl)Cl; CC 1(C(=O)NC(=S)NC1=O)c2ccc(Cl)c(Cl)c2 |
5-(3,4-dichlorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione |
| 45619 | W9G CHEMBL5186186 |
2 | C17 H35 N O6 | InChI=1S/C17H35NO6/c1-24- 10-8-6-4-2-3-5-7-9-18-13- 11-17(23,12-19)16(22)15(2 1)14(13)20/h13-16,18-23H, 2-12H2,1H3/t13-,14-,15+,1 6-,17-/m0/s1; OJZIBLPPMMRULX-KSWRQPAISA-N |
COCCCCCCCCCN[C@H]1C[C@@]([C@H]([C@@H]([C @H]1O)O)O)(CO)O; COCCCCCCCCCNC1CC(C(C(C1 O)O)O)(CO)O; N(C1CC(C(C(C1O)O)O)(O)CO)CC CCCCCCCOC; COCCCCCCCCCN[C@H]1C[C@](O)(CO )[C@@H](O)[C@H](O)[C@H]1O; COCCCCCCCCCN[ CH]1C[C](O)(CO)[CH](O)[CH](O)[CH]1O |
(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(9-methoxynonyl)amino]cyclohexane-1,2,3,4-tetrol |
| 45620 | W9H | 2 | C17 H13 N O2 S | InChI=1S/C17H13NO2S/c19-1 7(20)16-15(13-9-5-2-6-10- 13)18-14(21-16)11-12-7-3- 1-4-8-12/h1-10H,11H2,(H,1 9,20); MKDPSENJELZGTK-UHFFFAOYSA-N |
OC(=O)c1sc(Cc2ccccc2)nc1c3ccccc3; c1ccc( cc1)Cc2nc(c(s2)C(=O)O)c3ccccc3; O=C(O)c1 sc(Cc2ccccc2)nc1c1ccccc1 |
2-benzyl-4-phenyl-1,3-thiazole-5-carboxylic acid |
| 45621 | W9I ZINC000008700532 |
2 | C5 H6 Br N3 | InChI=1S/C5H6BrN3/c6-4-1- 2-5(9-7)8-3-4/h1-3H,7H2,( H,8,9); QYQLEYTXFMOLEI-UHFFFAOYSA-N |
NNc1ccc(Br)cn1; Brc1cnc(NN)cc1; c1cc(ncc 1Br)NN |
5-bromo-2-hydrazinylpyridine |
| 45622 | W9J ZINC000002087308 |
1 | C6 H12 N2 O3 S | InChI=1S/C6H12N2O3S/c1-12 -3-2-4(5(9)10)8-6(7)11/h4 H,2-3H2,1H3,(H,9,10)(H3,7 ,8,11)/t4-/m0/s1; DEWDMTSMCKXBNP-BYPYZUCNSA-N |
CSCC[C@H](NC(N)=O)C(O)=O; CSCCC(C(=O)O)N C(=O)N; NC(NC(C(O)=O)CCSC)=O; CSCC[C@@H] (C(=O)O)NC(=O)N; CSCC[CH](NC(N)=O)C(O)=O |
N-carbamoyl-L-methionine |
| 45623 | W9K | 1 | C13 H11 N O3 S2 | InChI=1S/C13H11NO3S2/c15- 9-3-1-8(2-4-9)10-7-13(5-6 -18-10)11(16)14-12(17)19- 13/h1-4,7,15H,5-6H2,(H,14 ,16,17)/t13-/m1/s1; VJAVMIFSWYAVBZ-CYBMUJFWSA-N |
c1cc(ccc1C2=CC3(CCS2)C(=O)NC(=O)S3)O; Oc 1ccc(cc1)C2=C[C@@]3(CCS2)SC(=O)NC3=O; Oc 1ccc(cc1)C1=CC2(CCS1)SC(=O)NC2=O; Oc1ccc (cc1)C2=C[C]3(CCS2)SC(=O)NC3=O; c1cc(ccc 1C2=C[C@]3(CCS2)C(=O)NC(=O)S3)O |
(5R)-7-(4-hydroxyphenyl)-1,8-dithia-3-azaspiro[4.5]dec-6-ene-2,4-dione |
| 45624 | W9L ZINC000000395065 |
2 | C13 H14 N2 O | InChI=1S/C13H14N2O/c1-2-1 4-13(16)15-12-9-5-7-10-6- 3-4-8-11(10)12/h3-9H,2H2, 1H3,(H2,14,15,16); SMNYGFHWZXVHCR-UHFFFAOYSA-N |
CCNC(=O)Nc1cccc2c1cccc2; CCNC(=O)Nc1cccc 2ccccc12; O=C(NCC)Nc2cccc1ccccc12 |
1-ethyl-3-naphthalen-1-ylurea |
| 45625 | W9M CHEMBL278489 ZINC000000057287 |
2 | C9 H10 Cl2 N2 O | InChI=1S/C9H10Cl2N2O/c1-1 3(2)9(14)12-6-3-4-7(10)8( 11)5-6/h3-5H,1-2H3,(H,12, 14); XMTQQYYKAHVGBJ-UHFFFAOYSA-N |
CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1; CN(C)C(=O)N c1ccc(c(c1)Cl)Cl; Clc1ccc(NC(=O)N(C)C)cc 1Cl |
3-(3,4-dichlorophenyl)-1,1-dimethyl-urea |
| 45626 | W9N | 1 | C31 H33 N7 O2 | InChI=1S/C31H33N7O2/c1-5- 28(39)37-21-7-8-22(37)14- 23(13-21)38-31-29(19(3)32 -16-33-31)30(35-38)20-6-1 1-27(18(2)12-20)40-24-9-1 0-26-25(15-24)34-17-36(26 )4/h6,9-12,15-17,21-23H,5 ,7-8,13-14H2,1-4H3/t21-,2 2+,23+; HOVNOYPBTGQGSF-JKHIJQBDSA-N |
CCC(=O)N1[CH]2CC[CH]1C[CH](C2)n3nc(c4ccc (Oc5ccc6n(C)cnc6c5)c(C)c4)c7c(C)ncnc37; CCC(=O)N1C2CCC1CC(C2)n3c4c(c(ncn4)C)c(n3 )c5ccc(c(c5)C)Oc6ccc7c(c6)ncn7C; CCC(=O) N1[C@@H]2CC[C@H]1CC(C2)n3c4c(c(ncn4)C)c( n3)c5ccc(c(c5)C)Oc6ccc7c(c6)ncn7C; Cn1cn c2cc(ccc12)Oc1ccc(cc1C)c1nn(c2ncnc(C)c21 )C1CC2CCC(C1)N2C(=O)CC; CCC(=O)N1[C@H]2C C[C@@H]1C[C@@H](C2)n3nc(c4ccc(Oc5ccc6n(C )cnc6c5)c(C)c4)c7c(C)ncnc37 |
1-{(1R,3r,5S)-3-[(3M)-4-methyl-3-{3-methyl-4-[(1-methyl-1H-benzimidazol-5-yl)oxy]phenyl}-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl}propan-1-one |
| 45627 | W9O | 1 | C11 H24 N4 | InChI=1S/C11H24N4/c1-12-6 -10-4-2-3-5-11(10)7-15-9- 13-8-14-15/h10-14H,2-9H2, 1H3/t10-,11+/m1/s1; RTSPEIWHIPINSG-MNOVXSKESA-N |
CNC[CH]1CCCC[CH]1CN2CNCN2; CNCC1CCCCC1CN 2CNCN2; CNCC1CCCCC1CN1CNCN1; CNC[C@H]1CC CC[C@H]1CN2CNCN2 |
N-methyl-1-{(1S,2R)-2-[(1,2,4-triazolidin-1-yl)methyl]cyclohexyl}methanamine |
| 45628 | W9P CHEMBL5186609 |
2 | C20 H31 N7 O7 | InChI=1S/C20H31N7O7/c28-1 1-20(32)10-15(17(29)18(30 )19(20)31)22-8-4-2-1-3-7- 21-14-6-5-13(9-16(14)27(3 3)34)26-12-23-24-25-26/h5 -6,9,12,15,17-19,21-22,28 -32H,1-4,7-8,10-11H2/t15- ,17-,18+,19-,20-/m0/s1; AEVYKERIFGNKMO-UVBQOVKKSA-N |
c1cc(c(cc1n2cnnn2)[N+](=O)[O-])NCCCCCCN[ C@H]3C[C@@]([C@H]([C@@H]([C@H]3O)O)O)(CO )O; OC[C@@]1(O)C[C@H](NCCCCCCNc2ccc(cc2[ N+]([O-])=O)n3cnnn3)[C@H](O)[C@@H](O)[C@ @H]1O; N(C1C(O)C(C(C(C1)(CO)O)O)O)CCCCCC Nc2ccc(cc2[N+](=O)[O-])n3cnnn3; c1cc(c(c c1n2cnnn2)[N+](=O)[O-])NCCCCCCNC3CC(C(C( C3O)O)O)(CO)O; OC[C]1(O)C[CH](NCCCCCCNc2 ccc(cc2[N+]([O-])=O)n3cnnn3)[CH](O)[CH]( O)[CH]1O |
(1~{S},2~{S},3~{R},4~{S},5~{S})-1-(hydroxymethyl)-5-[6-[[2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-4-(1,2,3,4-tetrazol-1-yl)phenyl]amino]hexylamino]cyclohexane-1,2,3,4-tetrol |
| 45629 | W9Q | 1 | C16 H16 Cl N O3 | InChI=1S/C16H16ClNO3/c1-7 -10-6-11(12(7)16(19)20)13 -14(18-21-15(10)13)8-2-4- 9(17)5-3-8/h2-5,7,10-13,1 5H,6H2,1H3,(H,19,20)/t7-, 10+,11-,12+,13+,15+/m0/s1; DIXBEPXHIWBAHY-APLPMICTSA-N |
C[CH]1[CH]2C[CH]([CH]1C(O)=O)[CH]3[CH]2O N=C3c4ccc(Cl)cc4; O=C(O)C1C2CC(C1C)C1ON= C(C21)c1ccc(Cl)cc1; C[C@H]1[C@H]2C[C@@H] ([C@@H]1C(=O)O)[C@H]3[C@@H]2ON=C3c4ccc(c c4)Cl; CC1C2CC(C1C(=O)O)C3C2ON=C3c4ccc(c c4)Cl; C[C@H]1[C@H]2C[C@@H]([C@@H]1C(O)= O)[C@H]3[C@@H]2ON=C3c4ccc(Cl)cc4 |
(3aR,4R,5R,6S,7R,7aR)-3-(4-chlorophenyl)-6-methyl-3a,4,5,6,7,7a-hexahydro-4,7-methano-1,2-benzoxazole-5-carboxylic acid |
| 45630 | W9R CHEMBL578988 ZINC000000461742 |
1 | C14 H15 Cl2 N O3 | InChI=1S/C14H15Cl2NO3/c15 -8-5-9(16)7-10(6-8)17-13( 18)11-3-1-2-4-12(11)14(19 )20/h5-7,11-12H,1-4H2,(H, 17,18)(H,19,20)/t11-,12+/ m0/s1; VSMUYYFJVFSVCA-NWDGAFQWSA-N |
OC(=O)[CH]1CCCC[CH]1C(=O)Nc2cc(Cl)cc(Cl) c2; c1c(cc(cc1Cl)Cl)NC(=O)C2CCCCC2C(=O)O ; OC(=O)[C@@H]1CCCC[C@@H]1C(=O)Nc2cc(Cl) cc(Cl)c2; c1c(cc(cc1Cl)Cl)NC(=O)[C@H]2CC CC[C@H]2C(=O)O |
(1R,2S)-2-[[3,5-bis(chloranyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid |
| 45631 | W9S CHEMBL222396 ZINC000005157081 |
2 | C7 H15 N O5 | InChI=1S/C7H15NO5/c8-3-1- 7(13,2-9)6(12)5(11)4(3)10 /h3-6,9-13H,1-2,8H2/t3-,4 -,5+,6-,7-/m0/s1; VDLOJRUTNRJDJO-ZYNSJIGGSA-N |
C1[C@@H]([C@@H]([C@H]([C@@H]([C@]1(CO)O) O)O)O)N; N[C@H]1C[C@](O)(CO)[C@@H](O)[C@ H](O)[C@H]1O; C1C(C(C(C(C1(CO)O)O)O)O)N; N[CH]1C[C](O)(CO)[CH](O)[CH](O)[CH]1O; NC1C(C(C(C(CO)(C1)O)O)O)O |
(1S,2S,3R,4S,5S)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol |
| 45632 | W9T CHEMBL296306 DB00581 |
0 | C12 H22 O11 | InChI=1S/C12H22O11/c13-1- 4-6(16)7(17)8(18)11(21-4) 22-9-5(2-14)23-12(20,3-15 )10(9)19/h4-11,13-20H,1-3 H2/t4-,5-,6+,7+,8-,9-,10+ ,11+,12-/m1/s1; JCQLYHFGKNRPGE-FCVZTGTOSA-N |
OC[CH]1O[CH](O[CH]2[CH](CO)O[C](O)(CO)[C H]2O)[CH](O)[CH](O)[CH]1O; OC[C@H]1O[C@@ H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O )[C@H](O)[C@@H](O)[C@H]1O; C(C1C(C(C(C(O 1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O; C([C@@H] 1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[ C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O; OC 2C(OC1OC(CO)C(O)C(O)C1O)C(OC2(O)CO)CO |
4-O-beta-D-galactopyranosyl-beta-D-fructofuranose |
| 45633 | W9U | 1 | C12 H22 N2 O2 | InChI=1S/C12H22N2O2/c15-1 2(10-4-2-1-3-5-10)14-8-6- 11(13-16)7-9-14/h10-11,13 ,16H,1-9H2; BVXVXAAIOFQKMZ-UHFFFAOYSA-N |
C1CCC(CC1)C(=O)N2CCC(CC2)NO; ONC1CCN(CC1 )C(=O)C2CCCCC2; O=C(C1CCCCC1)N1CCC(NO)CC 1 |
cyclohexyl[4-(hydroxyamino)piperidin-1-yl]methanone |
| 45634 | W9V CHEMBL5173263 |
4 | C21 H32 N6 O7 | InChI=1S/C21H32N6O7/c28-1 3-21(32)12-16(18(29)19(30 )20(21)31)23-8-4-2-1-3-7- 22-15-6-5-14(11-17(15)27( 33)34)26-24-9-10-25-26/h5 -6,9-11,16,18-20,22-23,28 -32H,1-4,7-8,12-13H2/t16- ,18-,19+,20-,21-/m0/s1; BJRWBFFORRYEBK-RQUKQETFSA-N |
c1cc(c(cc1n2nccn2)[N+](=O)[O-])NCCCCCCNC 3CC(C(C(C3O)O)O)(CO)O; c1cc(c(cc1n2nccn2 )[N+](=O)[O-])NCCCCCCN[C@H]3C[C@@]([C@H] ([C@@H]([C@H]3O)O)O)(CO)O; OC[C]1(O)C[CH ](NCCCCCCNc2ccc(cc2[N+]([O-])=O)n3nccn3) [CH](O)[CH](O)[CH]1O; OC[C@@]1(O)C[C@H]( NCCCCCCNc2ccc(cc2[N+]([O-])=O)n3nccn3)[C @H](O)[C@@H](O)[C@@H]1O; N(C1CC(C(C(C1O) O)O)(O)CO)CCCCCCNc2c([N+](=O)[O-])cc(cc2 )n3nccn3 |
(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-{[(5Z)-6-{[2-nitro-4-(2H-1,2,3-triazol-2-yl)phenyl]amino}hex-5-en-1-yl]amino}cyclohexane-1,2,3,4-tetrol |
| 45635 | W9W CHEMBL3972884 |
1 | C17 H15 N O3 S | InChI=1S/C17H15NO3S/c19-1 5(13-7-4-8-14(13)17(20)21 )18-16-12(9-10-22-16)11-5 -2-1-3-6-11/h1-3,5-6,9-10 H,4,7-8H2,(H,18,19)(H,20, 21); WTIMMZFOZTXDOY-UHFFFAOYSA-N |
OC(=O)C1=C(CCC1)C(=O)Nc2sccc2c3ccccc3; O =C(O)C=1CCCC=1C(=O)Nc1sccc1c1ccccc1; c1c cc(cc1)c2ccsc2NC(=O)C3=C(CCC3)C(=O)O |
2-[(3-phenylthiophen-2-yl)carbamoyl]cyclopent-1-ene-1-carboxylic acid |
| 45636 | W9X CHEMBL5572884 |
1 | C23 H25 N7 O2 | InChI=1S/C23H25N7O2/c1-12 -5-6-17(31)13(2)20(12)30- 21(24)18(19-22(30)27-15(4 )14(3)26-19)23(32)28-9-10 -29-16(11-28)7-8-25-29/h5 -8,31H,9-11,24H2,1-4H3; BGGQMRVFAYRPSL-UHFFFAOYSA-N |
Cc1ccc(O)c(C)c1n2c(N)c(C(=O)N3CCn4nccc4C 3)c5nc(C)c(C)nc25; Cc1ccc(c(c1n2c(c(c3c2 nc(c(n3)C)C)C(=O)N4CCn5c(ccn5)C4)N)C)O |
[6-azanyl-5-(2,6-dimethyl-3-oxidanyl-phenyl)-2,3-dimethyl-pyrrolo[2,3-b]pyrazin-7-yl]-(6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazin-5-yl)methanone |
| 45637 | W9Y CHEMBL5196220 |
4 | C21 H32 N6 O7 | InChI=1S/C21H32N6O7/c28-1 3-21(32)12-16(18(29)19(30 )20(21)31)23-8-4-2-1-3-7- 22-15-6-5-14(11-17(15)27( 33)34)26-10-9-24-25-26/h5 -6,9-11,16,18-20,22-23,28 -32H,1-4,7-8,12-13H2/t16- ,18-,19+,20-,21-/m0/s1; XQDBSGWKEMRNGZ-RQUKQETFSA-N |
OC[C@@]1(O)C[C@H](NCCCCCCNc2ccc(cc2[N+]( [O-])=O)n3ccnn3)[C@H](O)[C@@H](O)[C@@H]1 O; N(CCCCCCNc2ccc(n1ccnn1)cc2[N+]([O-])= O)C3C(O)C(C(C(C3)(CO)O)O)O; c1cc(c(cc1n2 ccnn2)[N+](=O)[O-])NCCCCCCN[C@H]3C[C@@]( [C@H]([C@@H]([C@H]3O)O)O)(CO)O; OC[C]1(O )C[CH](NCCCCCCNc2ccc(cc2[N+]([O-])=O)n3c cnn3)[CH](O)[CH](O)[CH]1O; c1cc(c(cc1n2c cnn2)[N+](=O)[O-])NCCCCCCNC3CC(C(C(C3O)O )O)(CO)O |
(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(6-{[2-nitro-4-(1H-1,2,3-triazol-1-yl)phenyl]amino}hexyl)amino]cyclohexane-1,2,3,4-tetrol |
| 45638 | W9Z CHEMBL2431819 |
1 | C20 H17 N7 | InChI=1S/C20H17N7/c1-13(1 4-5-6-17-15(10-14)4-3-9-2 1-17)20-24-23-19-8-7-18(2 5-27(19)20)16-11-22-26(2) 12-16/h3-13H,1-2H3/t13-/m 0/s1; VQYHPUHKYSSEOB-ZDUSSCGKSA-N |
CC(c1ccc2c(c1)cccn2)c3nnc4n3nc(cc4)c5cnn (c5)C; C[C@@H](c1ccc2c(c1)cccn2)c3nnc4n3 nc(cc4)c5cnn(c5)C; n1nc4ccc(nn4c1C(c3cc2 cccnc2cc3)C)c5cn(nc5)C; C[CH](c1ccc2nccc c2c1)c3nnc4ccc(nn34)c5cnn(C)c5; C[C@@H]( c1ccc2ncccc2c1)c3nnc4ccc(nn34)c5cnn(C)c5 |
6-{(1S)-1-[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl}quinoline |
| 45639 | WA0 ZINC000009156388 |
1 | C11 H13 N3 | InChI=1S/C11H13N3/c12-10( 8-11-13-6-7-14-11)9-4-2-1 -3-5-9/h1-7,10H,8,12H2,(H ,13,14)/t10-/m1/s1; UILZJHCFDFUHKX-SNVBAGLBSA-N |
c1ccc(cc1)[C@@H](Cc2[nH]ccn2)N; c1ccc(cc 1)C(Cc2[nH]ccn2)N; NC(Cc1ncc[NH]1)c1cccc c1; N[C@H](Cc1[nH]ccn1)c2ccccc2; N[CH](C c1[nH]ccn1)c2ccccc2 |
(1R)-2-(1H-imidazol-2-yl)-1-phenylethan-1-amine |
| 45640 | WA1 CHEMBL505661 ZINC000000073715 |
2 | C9 H8 N4 O S | InChI=1S/C9H8N4OS/c14-9(1 2-8-6-10-13-15-8)11-7-4-2 -1-3-5-7/h1-6H,(H2,11,12, 14); HFCYZXMHUIHAQI-UHFFFAOYSA-N |
c1ccc(cc1)NC(=O)Nc2cnns2; O=C(Nc1snnc1)N c2ccccc2; O=C(Nc1ccccc1)Nc2snnc2 |
1-phenyl-3-(1,2,3-thiadiazol-5-yl)urea; THIDIAZURON |
| 45641 | WA2 ZINC000000057292 |
2 | C10 H15 N5 O | InChI=1S/C10H15N5O/c1-7(4 -16)2-3-11-9-8-10(13-5-12 -8)15-6-14-9/h5-7,16H,2-4 H2,1H3,(H2,11,12,13,14,15 )/t7-/m1/s1; XXFACTAYGKKOQB-SSDOTTSWSA-N |
CC(CCNc1c2c(nc[nH]2)ncn1)CO; C[C@H](CCNc 1c2c(nc[nH]2)ncn1)CO; C[CH](CO)CCNc1ncnc 2nc[nH]c12; C[C@@H](CO)CCNc1ncnc2nc[nH]c 12; n1c(c2c(nc1)ncn2)NCCC(C)CO |
(2R)-2-methyl-4-(7H-purin-6-ylamino)butan-1-ol |
| 45642 | WA3 | 4 | C42 H68 N6 O27 S4 | InChI=1S/C42H68N6O27S4/c4 9-5-15-21(53)27(59)33(65) 39(71-15)78-41-35(67)29(6 1)23(55)17(73-41)9-76-7-1 1-1-47(45-43-11)3-13-19(5 1)25(57)31(63)37(69-13)75 -38-32(64)26(58)20(52)14( 70-38)4-48-2-12(44-46-48) 8-77-10-18-24(56)30(62)36 (68)42(74-18)79-40-34(66) 28(60)22(54)16(6-50)72-40 /h1-2,13-42,49-68H,3-10H2 /t13-,14-,15-,16+,17-,18- ,19-,20-,21+,22+,23-,24-, 25+,26+,27+,28+,29+,30+,3 1-,32-,33-,34-,35-,36-,37 -,38-,39+,40+,41+,42+/m1/ s1; BEFBDKWEVXNDEF-GYSUOSJOSA-N |
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CSCc3cn(C [C@H]4O[C@H](O[C@H]5O[C@H](Cn6cc(CSC[C@H ]7O[C@@H](S[C@@H]8O[C@@H](CO)[C@H](O)[C@ H](O)[C@H]8O)[C@H](O)[C@@H](O)[C@@H]7O)n n6)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@ H](O)[C@@H]4O)nn3)[C@@H](O)[C@H](O)[C@H] 2O)[C@H](O)[C@@H](O)[C@H]1O; c1c(nnn1C[C @@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H] 3[C@@H]([C@H]([C@@H]([C@H](O3)Cn4cc(nn4) CSC[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)S [C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O )O)O)O)O)O)O)O)O)O)O)CSC[C@@H]7[C@H]([C@ @H]([C@H]([C@@H](O7)S[C@H]8[C@@H]([C@H]( [C@H]([C@H](O8)CO)O)O)O)O)O)O; c1c(nnn1C C2C(C(C(C(O2)OC3C(C(C(C(O3)Cn4cc(nn4)CSC C5C(C(C(C(O5)SC6C(C(C(C(O6)CO)O)O)O)O)O) O)O)O)O)O)O)O)CSCC7C(C(C(C(O7)SC8C(C(C(C (O8)CO)O)O)O)O)O)O; OC[CH]1O[CH](S[CH]2O [CH](CSCc3cn(C[CH]4O[CH](O[CH]5O[CH](Cn6 cc(CSC[CH]7O[CH](S[CH]8O[CH](CO)[CH](O)[ CH](O)[CH]8O)[CH](O)[CH](O)[CH]7O)nn6)[C H](O)[CH](O)[CH]5O)[CH](O)[CH](O)[CH]4O) nn3)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[ CH]1O; C1(C(C(O)C(O)C(O1)CO)O)SC2OC(C(C( C2O)O)O)CSCc8nnn(CC3OC(C(C(C3O)O)O)OC4OC (C(C(C4O)O)O)Cn5cc(nn5)CSCC7C(C(O)C(O)C( SC6C(C(O)C(O)C(CO)O6)O)O7)O)c8 |
(2S,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(1-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({4-[({[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]sulfanyl}tetrahydro-2H-pyran-2-yl]methyl}sulfanyl)methyl]-1H-1,2,3-triazol-1-yl}methyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]sulfanyl}methyl)tetrahydro-2H-pyran-2-yl]sulfanyl}tetrahydro-2H-pyran-3,4,5-triol |
| 45643 | WA4 | 1 | C11 H5 F6 N O S2 | InChI=1S/C11H5F6NOS2/c12- 10(13,14)20-6-4-7(21-11(1 5,16)17)9(19)8-5(6)2-1-3- 18-8/h1-4,19H; LXUZVSQMUCQOSQ-UHFFFAOYSA-N |
c1cc2c(cc(c(c2nc1)O)SC(F)(F)F)SC(F)(F)F; Oc1c(SC(F)(F)F)cc(SC(F)(F)F)c2cccnc12; FC(F)(F)Sc1cc(SC(F)(F)F)c2cccnc2c1O |
5,7-bis[(trifluoromethyl)sulfanyl]quinolin-8-ol |
| 45644 | WA5 | 1 | C16 H12 F2 N4 O3 | InChI=1S/C16H12F2N4O3/c17 -9-4-3-8(11(18)6-9)7-21-1 5(23)12-13(19)10-2-1-5-20 -14(10)22(25)16(12)24/h1- 6,12,19,25H,7H2,(H,21,23) /b19-13+/t12-/m1/s1; KQQAEMXQZXBXSU-MCMJHOFTSA-N |
ON1C(=O)[C@@H](C(=O)NCc2ccc(F)cc2F)C(=N) c3cccnc13; c1cc2c(nc1)N(C(=O)C(C2=N)C(=O )NCc3ccc(cc3F)F)O; ON1C(=O)[CH](C(=O)NCc 2ccc(F)cc2F)C(=N)c3cccnc13; [H]/N=C/1\c2 cccnc2N(C(=O)C1C(=O)NCc3ccc(cc3F)F)O |
4-azanylidene-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxamide |
| 45645 | WA6 ZINC000002581414 |
1 | C11 H14 N O5 P | InChI=1S/C11H14NO5P/c12-1 1(10(13)14,7-1-2-7)8-3-5- 9(6-4-8)18(15,16)17/h3-7H ,1-2,12H2,(H,13,14)(H2,15 ,16,17)/t11-/m0/s1; IGODGTDUQSMDQU-NSHDSACASA-N |
c1cc(ccc1[C@@](C2CC2)(C(=O)O)N)P(=O)(O)O ; N[C@](C1CC1)(C(O)=O)c2ccc(cc2)[P](O)(O )=O; c1cc(ccc1C(C2CC2)(C(=O)O)N)P(=O)(O) O; N[C](C1CC1)(C(O)=O)c2ccc(cc2)[P](O)(O )=O |
(2S)-2-azanyl-2-cyclopropyl-2-(4-phosphonophenyl)ethanoic acid |
| 45646 | WA7 CHEMBL5188815 |
2 | C17 H26 N6 O7 | InChI=1S/C17H26N6O7/c18-2 2-21-10-3-4-11(13(7-10)23 (29)30)19-5-1-2-6-20-12-8 -17(28,9-24)16(27)15(26)1 4(12)25/h3-4,7,12,14-16,1 9-20,24-28H,1-2,5-6,8-9H2 /t12-,14-,15+,16-,17-/m0/ s1; XGHNPDUMSGEFTQ-RKOFLFEYSA-N |
OC[C]1(O)C[CH](NCCCCNc2ccc(cc2[N+]([O-]) =O)N=[N+]=[N-])[CH](O)[CH](O)[CH]1O; OC[ C@@]1(O)C[C@H](NCCCCNc2ccc(cc2[N+]([O-]) =O)N=[N+]=[N-])[C@H](O)[C@@H](O)[C@@H]1O ; N(CCCCNc1ccc(cc1[N+](=O)[O-])N=[N+]=[N -])C2C(C(C(C(C2)(CO)O)O)O)O; c1cc(c(cc1N =[N+]=[N-])[N+](=O)[O-])NCCCCNC2CC(C(C(C 2O)O)O)(CO)O; c1cc(c(cc1N=[N+]=[N-])[N+] (=O)[O-])NCCCCN[C@H]2C[C@@]([C@H]([C@@H] ([C@H]2O)O)O)(CO)O |
(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(4-{[2-nitro-4-(triazan-1-yl)phenyl]amino}butyl)amino]cyclohexane-1,2,3,4-tetrol |
| 45647 | WA8 ZINC000045000811 |
2 | C13 H16 N2 O2 | InChI=1S/C13H16N2O2/c1-3- 8-14(9-4-2)13(17)11-15-10 -6-5-7-12(15)16/h3-7,10H, 1-2,8-9,11H2; ZBQFMTQYENBQPV-UHFFFAOYSA-N |
C=CCN(CC=C)C(=O)CN1C=CC=CC1=O; O=C(CN1C= CC=CC1=O)N(CC=C)CC=C |
2-(2-oxopyridin-1(2H)-yl)-N,N-di(prop-2-en-1-yl)acetamide |
| 45648 | WA9 ZINC000036310705 |
2 | C23 H20 Cl2 O5 | InChI=1S/C23H20Cl2O5/c1-2 8-22(23(26)27)17-9-6-12-2 0(29-13-15-7-2-4-10-18(15 )24)21(17)30-14-16-8-3-5- 11-19(16)25/h2-12,22H,13- 14H2,1H3,(H,26,27)/t22-/m 1/s1; CWACAJRSVNPLPE-JOCHJYFZSA-N |
CO[CH](C(O)=O)c1cccc(OCc2ccccc2Cl)c1OCc3 ccccc3Cl; CO[C@@H](C(O)=O)c1cccc(OCc2ccc cc2Cl)c1OCc3ccccc3Cl; COC(c1cccc(c1OCc2c cccc2Cl)OCc3ccccc3Cl)C(=O)O; CO[C@H](c1c ccc(c1OCc2ccccc2Cl)OCc3ccccc3Cl)C(=O)O; Clc1ccccc1COc1cccc(C(OC)C(=O)O)c1OCc1ccc cc1Cl |
(2R)-{2,3-bis[(2-chlorophenyl)methoxy]phenyl}(methoxy)acetic acid |
| 45649 | WAA | 14 | C31 H40 N2 O3 | InChI=1S/C31H40N2O3/c1-19 (2)20-10-12-24-21(16-20)1 1-13-27-30(24,3)14-7-15-3 1(27,4)29(36)33-26(28(34) 35)17-22-18-32-25-9-6-5-8 -23(22)25/h5-6,8-9,11,16, 18-19,24,26-27,32H,7,10,1 2-15,17H2,1-4H3,(H,33,36) (H,34,35)/t24-,26-,27+,30 +,31+/m0/s1; OJEFOZMIUSTGFI-JXNLRDJHSA-N |
CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)NC (Cc4c[nH]c5c4cccc5)C(=O)O)C; CC(C)C1=CC2 =CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C (=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)O)C; CC(C)C1=CC2=CC[CH]3[C](C)(CCC[C]3(C)C(=O )N[CH](Cc4c[nH]c5ccccc45)C(O)=O)[CH]2CC1 ; CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3 (C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(O)=O )[C@H]2CC1 |
(2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]carbonylamino]-3-( 1H-indol-3-yl)propanoic acid; N-Abietoyl-L-Tryptophan |
| 45650 | WAB CHEMBL5422905 |
2 | C21 H24 Cl N7 O S | InChI=1S/C21H24ClN7OS/c1- 12-18(23)21(11-30-12)5-8- 29(9-6-21)15-10-26-20-13( 27-15)2-3-16(28-20)31-14- 4-7-25-19(24)17(14)22/h2- 4,7,10,12,18H,5-6,8-9,11, 23H2,1H3,(H2,24,25)/t12-, 18+/m0/s1; CNWPAKCFVFDYQN-KPZWWZAWSA-N |
Nc1nccc(Sc2ccc3nc(cnc3n2)N2CCC3(CC2)COC( C)C3N)c1Cl; CC1C(C2(CCN(CC2)c3cnc4c(n3)c cc(n4)Sc5ccnc(c5Cl)N)CO1)N; C[C@@H]1OCC2 (CCN(CC2)c3cnc4nc(Sc5ccnc(N)c5Cl)ccc4n3) [C@@H]1N; C[C@H]1[C@H](C2(CCN(CC2)c3cnc4 c(n3)ccc(n4)Sc5ccnc(c5Cl)N)CO1)N; C[CH]1 OCC2(CCN(CC2)c3cnc4nc(Sc5ccnc(N)c5Cl)ccc 4n3)[CH]1N |
(3S,4S)-8-{6-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine |
| 45651 | WAC DB01967 ZINC000016051423 |
1 | C21 H29 N3 O3 S | InChI=1S/C21H29N3O3S/c1-1 5(2)28(26,27)22-11-7-13-2 4-17-9-4-3-8-16(17)20-19( 25)14-23-12-6-5-10-18(23) 21(20)24/h3-4,8-9,15,18,2 2H,5-7,10-14H2,1-2H3/t18- /m0/s1; LICJTIDRHJECTD-SFHVURJKSA-N |
CC(C)S(=O)(=O)NCCCn1c2ccccc2c3c1C4CCCCN4 CC3=O; CC(C)[S](=O)(=O)NCCCn1c2ccccc2c3C (=O)CN4CCCC[CH]4c13; CC(C)[S](=O)(=O)NCC Cn1c2ccccc2c3C(=O)CN4CCCC[C@H]4c13; CC(C )S(=O)(=O)NCCCn1c2ccccc2c3c1[C@@H]4CCCC[ N@]4CC3=O |
N-{3-[(12bS)-7-oxo-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-12(2H)-yl]propyl}propane-2-sulfonamide |
| 45652 | WAD ZINC000008218287 |
1 | C18 H36 O3 | InChI=1S/C18H36O3/c1-2-3- 4-5-8-11-14-17(19)15-12-9 -6-7-10-13-16-18(20)21/h1 7,19H,2-16H2,1H3,(H,20,21 )/t17-/m1/s1; PAZZVPKITDJCPV-QGZVFWFLSA-N |
CCCCCCCC[C@H](CCCCCCCCC(=O)O)O; CCCCCCCC [C@@H](O)CCCCCCCCC(O)=O; CCCCCCCCC(CCCCC CCCC(=O)O)O; CCCCCCCC[CH](O)CCCCCCCCC(O) =O; C(CCCCC(CCCCCCCCC(O)=O)O)CCC |
(10R)-10-hydroxyoctadecanoic acid; (R)-10-Hydroxystearic acid |
| 45653 | WAE ZINC000000053873 |
1 | C9 H13 N O2 S | InChI=1S/C9H13NO2S/c1-7-5 -4-6-8(2)9(7)10-13(3,11)1 2/h4-6,10H,1-3H3; CLMPXVSJALKBTQ-UHFFFAOYSA-N |
Cc1cccc(c1NS(=O)(=O)C)C; O=S(C)(=O)Nc1c( C)cccc1C; Cc1cccc(C)c1N[S](C)(=O)=O |
N-(2,6-dimethylphenyl)methanesulfonamide |
| 45654 | WAF CHEMBL3617543 ZINC000145002146 |
1 | C6 H5 N O3 S | InChI=1S/C6H5NO3S/c8-6(9) 4-2-1-3-5(11)7(4)10/h1-3, 10H,(H,8,9); BNYCWOPXGQKREA-UHFFFAOYSA-N |
C1=CC(=S)N(C(=C1)C(=O)O)O; ON1C(=S)C=CC= C1C(O)=O; S=C1C=CC=C(C(=O)O)N1O |
1-hydroxy-6-sulfanylidene-1,6-dihydropyridine-2-carboxylic acid |
| 45655 | WAG CHEMBL1597105 ZINC000006476167 |
1 | C20 H19 N O5 | InChI=1S/C20H19NO5/c21-20 (19(24)25,15-9-13(15)18(2 2)23)10-14-11-5-1-3-7-16( 11)26-17-8-4-2-6-12(14)17 /h1-8,13-15H,9-10,21H2,(H ,22,23)(H,24,25)/t13-,15+ ,20-/m0/s1; VLZBRVJVCCNPRJ-AGKSTNPPSA-N |
N[C](C[CH]1c2ccccc2Oc3ccccc13)([CH]4C[CH ]4C(O)=O)C(O)=O; N[C@@](C[C@H]1c2ccccc2O c3ccccc13)([C@@H]4C[C@@H]4C(O)=O)C(O)=O; c1ccc2c(c1)C(c3ccccc3O2)CC(C4CC4C(=O)O) (C(=O)O)N; c1ccc2c(c1)C(c3ccccc3O2)C[C@] ([C@@H]4C[C@@H]4C(=O)O)(C(=O)O)N |
(1S,2R)-2-[(2S)-2-azanyl-1-oxidanyl-1-oxidanylidene-3-(9H-xanthen-9-yl)propan-2-yl]cyclopropane-1-carboxylic acid |
| 45656 | WAH ZINC000016578245 |
2 | C9 H12 F N O2 S | InChI=1S/C9H12FNO2S/c1-2- 11-14(12,13)7-8-3-5-9(10) 6-4-8/h3-6,11H,2,7H2,1H3; XYQKYGZWSZZGOM-UHFFFAOYSA-N |
CCN[S](=O)(=O)Cc1ccc(F)cc1; CCNS(=O)(=O) Cc1ccc(cc1)F; Fc1ccc(CS(=O)(=O)NCC)cc1 |
N-ethyl-1-(4-fluorophenyl)methanesulfonamide |
| 45657 | WAI CHEMBL1161626 DB03916 ZINC000022921405 |
1 | C22 H26 Cl N7 | InChI=1S/C22H26ClN7/c1-16 -2-3-18(15-19(16)23)27-22 -26-8-5-20(28-22)17-4-7-2 5-21(14-17)30-12-10-29(9- 6-24)11-13-30/h2-5,7-8,14 -15H,6,9-13,24H2,1H3,(H,2 6,27,28); RHOOHUMOHVIXEF-UHFFFAOYSA-N |
Clc1c(ccc(c1)Nc2nccc(n2)c3cc(ncc3)N4CCN( CCN)CC4)C; Cc1ccc(Nc2nccc(n2)c3ccnc(c3)N 4CCN(CCN)CC4)cc1Cl; Cc1ccc(cc1Cl)Nc2nccc (n2)c3ccnc(c3)N4CCN(CC4)CCN |
4-{2-[4-(2-AMINOETHYL)PIPERAZIN-1-YL]PYRIDIN-4-YL}-N-(3-CHLORO-4-METHYLPHENYL)PYRIMIDIN-2-AMINE |
| 45658 | WAK | 3 | C21 H22 N4 O S | InChI=1S/C21H22N4OS/c26-1 9-17(6-12-1-2-16-18(7-12) 27-11-22-16)23-20(24-19)2 5-21-8-13-3-14(9-21)5-15( 4-13)10-21/h1-2,6-7,11,13 -15H,3-5,8-10H2,(H2,23,24 ,25,26)/b17-6-/t13-,14+,1 5-,21-; HEVBCYZPXGZFGS-KDBINBPISA-N |
O=C\1NC(=NC\1=C\c2ccc3ncsc3c2)NC45CC6CC( CC(C6)C4)C5; O=C1NC(=NC1=Cc2ccc3ncsc3c2) NC45CC6CC(CC(C6)C4)C5; c1cc2c(cc1C=C3C(= O)NC(=N3)NC45CC6CC(C4)CC(C6)C5)scn2; c1c c2c(cc1/C=C\3/C(=O)NC(=N3)NC45CC6CC(C4)C C(C6)C5)scn2 |
(4~{Z})-2-(1-adamantylamino)-4-(1,3-benzothiazol-6-ylmethylidene)-1~{H}-imidazol-5-one |
| 45659 | WAL CHEMBL5922070 |
1 | C19 H22 N8 | InChI=1S/C19H22N8/c1-4-13 (2)11-17-24-25-18-12-14(7 -10-27(17)18)15-5-8-20-19 (22-15)23-16-6-9-21-26(16 )3/h5-10,12-13H,4,11H2,1- 3H3,(H,20,22,23)/t13-/m0/ s1; ZKROPNQERHXKAI-ZDUSSCGKSA-N |
CCC(C)Cc1nnc2n1ccc(c2)c3ccnc(n3)Nc4ccnn4 C; CC[C@H](C)Cc1nnc2cc(ccn12)c3ccnc(Nc4c cnn4C)n3; CC[C@H](C)Cc1nnc2n1ccc(c2)c3cc nc(n3)Nc4ccnn4C; CC[CH](C)Cc1nnc2cc(ccn1 2)c3ccnc(Nc4ccnn4C)n3; Cn1nccc1Nc1nccc(n 1)c1cc2nnc(CC(C)CC)n2cc1 |
(4M)-4-{(4R)-3-[(2S)-2-methylbutyl][1,2,4]triazolo[4,3-a]pyridin-7-yl}-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine |
| 45660 | WAM ZINC000004900198 |
0 | C20 H19 N2 O3 | InChI=1S/C20H18N2O3/c1-22 -14(9-7-13-8-10-18(23)19( 11-13)25-2)12-16(20(21)24 )15-5-3-4-6-17(15)22/h3-1 2H,1-2H3,(H2,21,24)/p+1; VIXQOJJAMXIXBH-UHFFFAOYSA-O |
C[n+]1c2ccccc2c(cc1/C=C/c3ccc(c(c3)OC)O) C(=O)N; COc1cc(ccc1O)C=Cc2cc(C(N)=O)c3cc ccc3[n+]2C; COc1cc(ccc1O)\C=C\c2cc(C(N)= O)c3ccccc3[n+]2C; C[n+]1c2ccccc2c(cc1C=C c3ccc(c(c3)OC)O)C(=O)N; C[n+]1c(cc(c2c1c ccc2)C(=O)N)[C@H]=[C@H]c3cc(OC)c(cc3)O |
2-[(~{E})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-1-methyl-quinoline-4-carboxamide |
| 45661 | WAN CHEMBL1236703 DB08729 |
1 | C15 H19 N5 O4 S2 | InChI=1S/C15H19N5O4S2/c1- 4-6-9-11-12(20(3)19-9)14( 21)18-13(17-11)8-7-10(26( 16,22)23)25-15(8)24-5-2/h 7H,4-6H2,1-3H3,(H2,16,22, 23)(H,17,18,21); FENWRHVHBZQJGW-UHFFFAOYSA-N |
O=S(=O)(N)c3sc(OCC)c(C1=Nc2c(C(=O)N1)n(n c2CCC)C)c3; CCCc1c2c(n(n1)C)C(=O)NC(=N2) c3cc(sc3OCC)S(=O)(=O)N; CCCc1nn(C)c2C(=O )NC(=Nc12)c3cc(sc3OCC)[S](N)(=O)=O |
5-ethoxy-4-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)thiophene-2-sulfonamide |
| 45662 | WAO ZINC000195576655 |
1 | C10 H9 Cl F N3 O | InChI=1S/C10H9ClFN3O/c1-1 4-6-13-15(10(14)16)5-7-2- 3-9(12)8(11)4-7/h2-4,6H,5 H2,1H3; XYJULHJUPZIRQX-UHFFFAOYSA-N |
CN1C=NN(Cc2ccc(F)c(Cl)c2)C1=O; Fc1ccc(cc 1Cl)CN1N=CN(C)C1=O; CN1C=NN(C1=O)Cc2ccc( c(c2)Cl)F |
2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one |
| 45663 | WAP CHEMBL5542963 |
2 | C18 H15 N9 | InChI=1S/C18H15N9/c19-8-1 2-9-22-27-17(24-13-4-5-13 )7-16(25-18(12)27)23-14-2 -1-3-15(6-14)26-10-20-21- 11-26/h1-3,6-7,9-11,13,24 H,4-5H2,(H,23,25); ZWDZBVVAOMPNNO-UHFFFAOYSA-N |
c1cc(cc(c1)n2cnnc2)Nc3cc(n4c(n3)c(cn4)C# N)NC5CC5; N#Cc1cnn2c(NC3CC3)cc(Nc4cccc(c 4)n5cnnc5)nc12 |
7-(cyclopropylamino)-5-[[3-(1,2,4-triazol-4-yl)phenyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile |
| 45664 | WAQ ZINC000584905729 |
4 | C17 H24 N5 O10 P | InChI=1S/C17H24N5O10P/c18 -15-12-16(20-7-19-15)22(8 -21-12)17-14(27)13(26)9(3 1-17)6-30-33(28,29)32-11( 25)5-3-1-2-4-10(23)24/h7- 9,13-14,17,26-27H,1-6H2,( H,23,24)(H,28,29)(H2,18,1 9,20)/t9-,13-,14-,17-/m1/ s1; CPQFOEZUJPOPAM-KRQFVHPKSA-N |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(= O)OC(=O)CCCCCC(O)=O)[C@@H](O)[C@H]3O; c1 nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC( =O)CCCCCC(=O)O)O)O)N; Nc1ncnc2n(cnc12)[C H]3O[CH](CO[P](O)(=O)OC(=O)CCCCCC(O)=O)[ CH](O)[CH]3O; c1nc(c2c(n1)n(cn2)[C@H]3[C @@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)CCC CCC(=O)O)O)O)N |
PIMELOYL-AMP |
| 45665 | WAR | 6 | C45 H91 N O4 | InChI=1S/C45H91NO4/c1-3-5 -7-9-11-13-15-17-18-19-20 -21-22-23-24-25-26-27-28- 30-32-34-36-38-40-44(49)4 6-42(41-47)45(50)43(48)39 -37-35-33-31-29-16-14-12- 10-8-6-4-2/h42-43,45,47-4 8,50H,3-41H2,1-2H3,(H,46, 49)/t42-,43+,45-/m0/s1; GQBDWMHDFCUVJD-LKFPOFNCSA-N |
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O; CCCC CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C(CCC CCCCCCCCCCC)O)O; CCCCCCCCCCCCCCCCCCCCCCC CCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCC CCCCCCCCC; CCCCCCCCCCCCCCCCCCCCCCCCCCC(= O)N[CH](CO)[CH](O)[CH](O)CCCCCCCCCCCCCC |
~{N}-[(2~{S},3~{S},4~{R})-1,3,4-tris(oxidanyl)octadecan-2-yl]heptacosanamide |
| 45666 | WAS | 6 | C18 H31 N7 O9 | InChI=1S/C18H31N7O9/c19-2 4-23-10-1-2-11(13(7-10)25 (32)33)21-5-6-34-17(30)22 -4-3-20-12-8-18(31,9-26)1 6(29)15(28)14(12)27/h1-2, 7,12,14-16,20-21,23-24,26 -29,31H,3-6,8-9,19H2,(H,2 2,30)/t12-,14-,15+,16-,18 -/m0/s1; RDKDXFWNGAUKLV-IJCAJFLPSA-N |
c1cc(c(cc1NNN)[N+](=O)[O-])NCCOC(=O)NCCN C2CC(C(C(C2O)O)O)(CO)O; N(CCNC(=O)OCCNc1 ccc(cc1[N+](=O)[O-])NNN)C2C(C(C(C(CO)(C2 )O)O)O)O; NNNc1ccc(NCCOC(=O)NCCN[C@H]2C[ C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)c(c1) [N+]([O-])=O; c1cc(c(cc1NNN)[N+](=O)[O-] )NCCOC(=O)NCCN[C@H]2C[C@@]([C@H]([C@@H]( [C@H]2O)O)O)(CO)O; NNNc1ccc(NCCOC(=O)NCC N[CH]2C[C](O)(CO)[CH](O)[CH](O)[CH]2O)c( c1)[N+]([O-])=O |
2-{[2-nitro-4-(triazan-1-yl)phenyl]amino}ethyl (2-{[(1S,2S,3R,4S,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexyl]amino}ethyl)carbamate |
| 45667 | WAU CHEMBL5505892 |
2 | C17 H14 N10 | InChI=1S/C17H14N10/c18-7- 11-8-22-27-16(24-12-1-2-1 2)6-14(25-17(11)27)23-13- 3-4-19-15(5-13)26-9-20-21 -10-26/h3-6,8-10,12,24H,1 -2H2,(H,19,23,25); ZJVFPYPVBVBLGY-UHFFFAOYSA-N |
c1cnc(cc1Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4)n 5cnnc5; N#Cc1cnn2c(NC3CC3)cc(Nc4ccnc(c4) n5cnnc5)nc12 |
7-(cyclopropylamino)-5-[[2-(1,2,4-triazol-4-yl)pyridin-4-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile |
| 45668 | WAV | 2 | C17 H30 N6 O8 | InChI=1S/C17H30N6O8/c18-2 2-21-10-1-2-11(13(7-10)23 (29)30)19-3-5-31-6-4-20-1 2-8-17(28,9-24)16(27)15(2 6)14(12)25/h1-2,7,12,14-1 6,19-22,24-28H,3-6,8-9,18 H2/t12-,14-,15+,16-,17-/m 0/s1; DYANQIPKBSETSL-RKOFLFEYSA-N |
c1cc(c(cc1NNN)[N+](=O)[O-])NCCOCCN[C@H]2 C[C@@]([C@H]([C@@H]([C@H]2O)O)O)(CO)O; N NNc1ccc(NCCOCCN[CH]2C[C](O)(CO)[CH](O)[C H](O)[CH]2O)c(c1)[N+]([O-])=O; NNNc1ccc( NCCOCCN[C@H]2C[C@](O)(CO)[C@@H](O)[C@H]( O)[C@H]2O)c(c1)[N+]([O-])=O; N(CCOCCNc1c cc(cc1[N+]([O-])=O)NNN)C2C(C(O)C(C(CO)(C 2)O)O)O; c1cc(c(cc1NNN)[N+](=O)[O-])NCCO CCNC2CC(C(C(C2O)O)O)(CO)O |
(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-{[2-(2-{[2-nitro-4-(triazan-1-yl)phenyl]amino}ethoxy)ethyl]amino}cyclohexane-1,2,3,4-tetrol |
| 45669 | WAW | 1 | C22 H19 F N6 O | InChI=1S/C22H19FN6O/c23-2 0-21(25-9-8-24-20)29-13-1 5-5-2-1-4-14(15)10-16(29) 11-26-22(30)17-6-3-7-19-1 8(17)12-27-28-19/h1-9,12, 16H,10-11,13H2,(H,26,30)( H,27,28)/t16-/m0/s1; GTHUQRDNWWDGLW-INIZCTEOSA-N |
c1ccc2c(c1)CC(N(C2)c3c(nccn3)F)CNC(=O)c4 cccc5c4cn[nH]5; Fc1nccnc1N2Cc3ccccc3C[CH ]2CNC(=O)c4cccc5[nH]ncc45; c1ccc2c(c1)C[ C@H](N(C2)c3c(nccn3)F)CNC(=O)c4cccc5c4cn [nH]5; Fc1nccnc1N1Cc2ccccc2CC1CNC(=O)c1c ccc2[NH]ncc12; Fc1nccnc1N2Cc3ccccc3C[C@H ]2CNC(=O)c4cccc5[nH]ncc45 |
N-{[(3S)-2-(3-fluoropyrazin-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}-1H-indazole-4-carboxamide |
| 45670 | WAX ZINC000003111380 |
1 | C11 H14 N2 O2 | InChI=1S/C11H14N2O2/c12-1 0-3-1-2-9(8-10)11(14)13-4 -6-15-7-5-13/h1-3,8H,4-7, 12H2; RFFVEVKGZGRRCP-UHFFFAOYSA-N |
c1cc(cc(c1)N)C(=O)N2CCOCC2; O=C(c1cccc(N )c1)N1CCOCC1; Nc1cccc(c1)C(=O)N2CCOCC2 |
(3-aminophenyl)(morpholin-4-yl)methanone |
| 45671 | WAY CHEMBL70176 DB02071 ZINC000000602968 |
2 | C21 H21 N3 O5 S | InChI=1S/C21H21N3O5S/c1-1 5-5-3-7-19(21(25)23-26)20 (15)24(14-16-6-4-12-22-13 -16)30(27,28)18-10-8-17(2 9-2)9-11-18/h3-13,26H,14H 2,1-2H3,(H,23,25); AINJYWXKBKRQSX-UHFFFAOYSA-N |
COc1ccc(cc1)[S](=O)(=O)N(Cc2cccnc2)c3c(C )cccc3C(=O)NO; O=C(NO)c3cccc(c3N(S(=O)(= O)c1ccc(OC)cc1)Cc2cccnc2)C; Cc1cccc(c1N( Cc2cccnc2)S(=O)(=O)c3ccc(cc3)OC)C(=O)NO |
N-HYDROXY-2-[(4-METHOXY-BENZENESULFONYL)-PYRIDIN-3-YLMETHYL-AMINO]-3-METHYL-BENZAMIDE; WAY-151693 |
| 45672 | WAZ CHEMBL5426285 |
1 | C18 H22 N4 O2 S | InChI=1S/C18H22N4O2S/c1-1 1(2)6-13(9-24-3)20-18-21- 15(17(23)22-18)7-12-4-5-1 4-16(8-12)25-10-19-14/h4- 5,7-8,10-11,13H,6,9H2,1-3 H3,(H2,20,21,22,23)/b15-7 -/t13-/m1/s1; CHQYAWLKOUOTQO-QVYJARAXSA-N |
CC(C)C[C@H](COC)NC1=N/C(=C\c2ccc3c(c2)sc n3)/C(=O)N1; COC[C@@H](CC(C)C)NC1=NC(=C\ c2ccc3ncsc3c2)/C(=O)N1; CC(C)CC(COC)NC1= NC(=Cc2ccc3c(c2)scn3)C(=O)N1; COC[CH](CC (C)C)NC1=NC(=Cc2ccc3ncsc3c2)C(=O)N1 |
(4~{Z})-4-(1,3-benzothiazol-6-ylmethylidene)-2-[[(2~{R})-1-methoxy-4-methyl-pentan-2-yl]amino]-1~{H}-imidazol-5-one |
| 45673 | WB0 | 1 | C30 H30 Cl2 F N5 O3 | InChI=1S/C30H30Cl2FN5O3/c 1-36-28(39)16-24(12-18-6- 10-23(33)11-7-18)37-30(41 )27(14-20-8-9-22(31)15-25 (20)32)38-29(40)26(35)13- 19-4-2-3-5-21(19)17-34/h2 -11,15,24,26-27H,12-14,16 ,35H2,1H3,(H,36,39)(H,37, 41)(H,38,40)/t24-,26+,27+ /m0/s1; PTBCEVVQPWJWDW-WYMJOSIYSA-N |
CNC(=O)C[CH](Cc1ccc(F)cc1)NC(=O)[CH](Cc2 ccc(Cl)cc2Cl)NC(=O)[CH](N)Cc3ccccc3C#N; CNC(=O)C[C@H](Cc1ccc(cc1)F)NC(=O)[C@@H]( Cc2ccc(cc2Cl)Cl)NC(=O)[C@@H](Cc3ccccc3C# N)N; CNC(=O)C[C@H](Cc1ccc(F)cc1)NC(=O)[C @@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C@H](N)Cc3cc ccc3C#N; CNC(=O)CC(Cc1ccc(cc1)F)NC(=O)C( Cc2ccc(cc2Cl)Cl)NC(=O)C(Cc3ccccc3C#N)N; Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N) C(=O)NC(Cc1ccc(F)cc1)CC(=O)NC |
2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-(methylamino)-4-oxobutan-2-yl]-D-phenylalaninamide |
| 45674 | WB1 ZINC000020269197 |
2 | C10 H9 N O2 | InChI=1S/C10H9NO2/c1-6-2- 3-7-8(10(12)13)5-11-9(7)4 -6/h2-5,11H,1H3,(H,12,13); PHHZCIOPSFQASN-UHFFFAOYSA-N |
Cc1ccc2c([nH]cc2C(O)=O)c1; c1c(C)ccc2c(C (O)=O)cnc12; Cc1ccc2c(c1)[nH]cc2C(=O)O |
6-methyl-1H-indole-3-carboxylic acid |
| 45675 | WB2 CHEMBL2158488 |
1 | C52 H48 N4 O14 S2 | InChI=1S/C52H48N4O14S2/c1 -27(2)43(57)53-33-17-11-2 9(12-18-33)45(59)55-51(49 (63)64)41(31-15-21-35(37( 25-31)67-5)69-47(61)39-9- 7-23-71-39)52(50(65)66,56 -46(60)30-13-19-34(20-14- 30)54-44(58)28(3)4)42(51) 32-16-22-36(38(26-32)68-6 )70-48(62)40-10-8-24-72-4 0/h7-28,41-42H,1-6H3,(H,5 3,57)(H,54,58)(H,55,59)(H ,56,60)(H,63,64)(H,65,66) /t41-,42+,51+,52-; YCBYMFFEJARIGU-OKSULDPSSA-N |
COc1cc(ccc1OC(=O)c2sccc2)[CH]3[C](NC(=O) c4ccc(NC(=O)C(C)C)cc4)([CH](c5ccc(OC(=O) c6sccc6)c(OC)c5)[C]3(NC(=O)c7ccc(NC(=O)C (C)C)cc7)C(O)=O)C(O)=O; CC(C)C(=O)Nc1ccc (cc1)C(=O)NC2(C(C(C2c3ccc(c(c3)OC)OC(=O) c4cccs4)(C(=O)O)NC(=O)c5ccc(cc5)NC(=O)C( C)C)c6ccc(c(c6)OC)OC(=O)c7cccs7)C(=O)O; COc1cc(ccc1OC(=O)c2sccc2)[C@@H]3[C@](NC( =O)c4ccc(NC(=O)C(C)C)cc4)([C@H](c5ccc(OC (=O)c6sccc6)c(OC)c5)[C@@]3(NC(=O)c7ccc(N C(=O)C(C)C)cc7)C(O)=O)C(O)=O |
2,4-bis(3-methoxy-4-thiophen-2-ylcarbonyloxy-phenyl)-1,3-bis[[4-(2-methylpropanoylamino)phenyl]carbonylamino]cyclobutane-1,3-dicarboxylic acid |
| 45676 | WB3 | 2 | C31 H32 N6 O3 S | InChI=1S/C31H32N6O3S/c1-2 1-18-24(6-4-14-32)19-22(2 )28(21)40-30-27-7-5-15-33 -29(27)35-31(36-30)34-25- 12-16-37(17-13-25)20-23-8 -10-26(11-9-23)41(3,38)39 /h4-11,15,18-19,25H,12-13 ,16-17,20H2,1-3H3,(H,33,3 4,35,36)/b6-4+; GIPFCGYDMDLDIO-GQCTYLIASA-N |
Cc1cc(C=CC#N)cc(C)c1Oc2nc(NC3CCN(CC3)Cc4 ccc(cc4)[S](C)(=O)=O)nc5ncccc25; Cc1cc(c c(c1Oc2c3cccnc3nc(n2)NC4CCN(CC4)Cc5ccc(c c5)S(=O)(=O)C)C)/C=C/C#N; Cc1cc(\C=C\C#N )cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)[S]( C)(=O)=O)nc5ncccc25; Cc1cc(\C=C\C#N)cc(C )c1Oc1nc(nc2ncccc21)NC1CCN(Cc2ccc(cc2)S( C)(=O)=O)CC1; Cc1cc(cc(c1Oc2c3cccnc3nc(n 2)NC4CCN(CC4)Cc5ccc(cc5)S(=O)(=O)C)C)C=C C#N |
(2E)-3-[4-({2-[(1-{[4-(methanesulfonyl)phenyl]methyl}piperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl}oxy)-3,5-dimethylphenyl]prop-2-enenitrile |
| 45677 | WB4 CHEMBL4763995 |
3 | C30 H29 N5 O2 S2 | InChI=1S/C30H29N5O2S2/c1- 38-26-12-5-4-10-23(26)29( 36)32-15-7-6-11-24(35-30( 37)27-18-31-19-39-27)28-3 3-17-25(34-28)22-14-13-20 -8-2-3-9-21(20)16-22/h2-5 ,8-10,12-14,16-19,24H,6-7 ,11,15H2,1H3,(H,32,36)(H, 33,34)(H,35,37)/t24-/m0/s 1; IBVNIPPBTCWYJG-DEOSSOPVSA-N |
CSc1ccccc1C(=O)NCCCC[C@@H](c2[nH]c(cn2)c 3ccc4ccccc4c3)NC(=O)c5cncs5; C(NC(=O)c1c ncs1)(CCCCNC(=O)c2c(cccc2)SC)c3nc(cn3)c4 cc5ccccc5cc4; CSc1ccccc1C(=O)NCCCC[C@H]( NC(=O)c2scnc2)c3[nH]c(cn3)c4ccc5ccccc5c4 ; CSc1ccccc1C(=O)NCCCCC(c2[nH]c(cn2)c3cc c4ccccc4c3)NC(=O)c5cncs5; CSc1ccccc1C(=O )NCCCC[CH](NC(=O)c2scnc2)c3[nH]c(cn3)c4c cc5ccccc5c4 |
N-{(1S)-5-{[2-(methylsulfanyl)benzene-1-carbonyl]amino}-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide |
| 45678 | WB5 | 1 | C30 H31 Cl2 N5 O3 | InChI=1S/C30H31Cl2N5O3/c1 -35-28(38)17-24(13-19-7-3 -2-4-8-19)36-30(40)27(15- 21-11-12-23(31)16-25(21)3 2)37-29(39)26(34)14-20-9- 5-6-10-22(20)18-33/h2-12, 16,24,26-27H,13-15,17,34H 2,1H3,(H,35,38)(H,36,40)( H,37,39)/t24-,26+,27+/m0/ s1; PQNNKOZAACJZJY-WYMJOSIYSA-N |
CNC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2 ccc(cc2Cl)Cl)NC(=O)[C@@H](Cc3ccccc3C#N)N ; CNC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](C c2ccc(Cl)cc2Cl)NC(=O)[C@H](N)Cc3ccccc3C# N; CNC(=O)CC(Cc1ccccc1)NC(=O)C(Cc2ccc(cc 2Cl)Cl)NC(=O)C(Cc3ccccc3C#N)N; CNC(=O)C[ CH](Cc1ccccc1)NC(=O)[CH](Cc2ccc(Cl)cc2Cl )NC(=O)[CH](N)Cc3ccccc3C#N; Clc1cc(Cl)cc c1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O)NC(Cc1c cccc1)CC(=O)NC |
2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-D-phenylalaninamide |
| 45679 | WB6 ZINC000035247048 |
1 | C10 H18 Cl N3 O2 S | InChI=1S/C10H18ClN3O2S/c1 -5-6-8(2)14(4)17(15,16)10 -9(11)13(3)7-12-10/h7-8H, 5-6H2,1-4H3/t8-/m0/s1; VOTAJWGOUUZPIW-QMMMGPOBSA-N |
CCCC(C)N(C)S(=O)(=O)c1c(n(cn1)C)Cl; CCC[ CH](C)N(C)[S](=O)(=O)c1ncn(C)c1Cl; CCC[C @H](C)N(C)S(=O)(=O)c1c(n(cn1)C)Cl; CCC[C @H](C)N(C)[S](=O)(=O)c1ncn(C)c1Cl; Clc1c (ncn1C)S(=O)(=O)N(C)C(C)CCC |
5-chloro-N,1-dimethyl-N-[(2S)-pentan-2-yl]-1H-imidazole-4-sulfonamide |
| 45680 | WB7 CHEMBL5081557 |
2 | C27 H29 Cl N2 O4 S2 | InChI=1S/C27H29ClN2O4S2/c 1-36(32,33)22-8-6-19(7-9- 22)17-29-26(31)24-16-20-1 0-15-34-27(25(20)35-24)11 -13-30(14-12-27)18-21-4-2 -3-5-23(21)28/h2-9,16H,10 -15,17-18H2,1H3,(H,29,31); FADIARAUFGUAAD-UHFFFAOYSA-N |
C[S](=O)(=O)c1ccc(CNC(=O)c2sc3c(CCOC34CC N(CC4)Cc5ccccc5Cl)c2)cc1; O=C(NCc1ccc(S( =O)(=O)C)cc1)c4sc5C2(CCN(CC2)Cc3ccccc3Cl )OCCc5c4; CS(=O)(=O)c1ccc(cc1)CNC(=O)c2c c3c(s2)C4(CCN(CC4)Cc5ccccc5Cl)OCC3 |
1-[(2-chlorophenyl)methyl]-N-{[4-(methylsulfonyl)phenyl]methyl}-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-2'-carboxamide |
| 45681 | WB8 | 0 | C21 H22 N4 O S | InChI=1S/C21H22N4OS/c26-1 9-17(6-12-1-2-16-18(7-12) 27-11-22-16)23-20(24-19)2 5-21-8-13-3-14(9-21)5-15( 4-13)10-21/h1-2,6-7,11,13 -15H,3-5,8-10H2,(H2,23,24 ,25,26)/b17-6-/t13-,14+,1 5-,21-; HEVBCYZPXGZFGS-KDBINBPISA-N |
O=C\1NC(=NC\1=C\c2ccc3ncsc3c2)NC45CC6CC( CC(C6)C4)C5; O=C1NC(=NC1=Cc2ccc3ncsc3c2) NC45CC6CC(CC(C6)C4)C5; c1cc2c(cc1C=C3C(= O)NC(=N3)NC45CC6CC(C4)CC(C6)C5)scn2; c1c c2c(cc1/C=C\3/C(=O)NC(=N3)NC45CC6CC(C4)C C(C6)C5)scn2 |
(4~{Z})-2-(1-adamantylamino)-4-(1,3-benzothiazol-6-ylmethylidene)-1~{H}-imidazol-5-one |
| 45682 | WB9 ZINC000095889835 |
1 | C26 H41 Br N O4 | InChI=1S/C26H41BrNO4/c1-2 6(2)21-6-5-19(22(26)16-21 )7-11-31-12-8-28(9-13-32- 14-10-28)18-20-15-24(29-3 )25(30-4)17-23(20)27/h15, 17,19,21-22H,5-14,16,18H2 ,1-4H3/q+1/t19-,21+,22+/m 0/s1; DDHUTBKXLWCZCO-KSEOMHKRSA-N |
COc1cc(Br)c(C[N+]2(CCOCC[C@@H]3CC[C@@H]4 C[C@H]3C4(C)C)CCOCC2)cc1OC; CC1(C2CCC(C1 C2)CCOCC[N+]3(CCOCC3)Cc4cc(c(cc4Br)OC)OC )C; COc1cc(Br)c(C[N+]2(CCOCC[CH]3CC[CH]4 C[CH]3C4(C)C)CCOCC2)cc1OC; CC1([C@@H]2CC [C@H]([C@H]1C2)CCOCC[N+]3(CCOCC3)Cc4cc(c (cc4Br)OC)OC)C |
4-[(2-bromanyl-4,5-dimethoxy-phenyl)methyl]-4-[2-[2-[(1~{R},2~{S},5~{R})-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]ethyl]morpholin-4-ium |
| 45683 | WBA CHEMBL4753111 |
3 | C29 H26 F N5 O3 S | InChI=1S/C29H26FN5O3S/c30 -21-8-5-10-24(36)26(21)29 (38)32-13-4-3-9-22(35-28( 37)25-16-31-17-39-25)27-3 3-15-23(34-27)20-12-11-18 -6-1-2-7-19(18)14-20/h1-2 ,5-8,10-12,14-17,22,36H,3 -4,9,13H2,(H,32,38)(H,33, 34)(H,35,37)/t22-/m0/s1; BBLOAIWXSMVTHJ-QFIPXVFZSA-N |
c1ccc2cc(ccc2c1)c3cnc([nH]3)C(CCCCNC(=O) c4c(cccc4F)O)NC(=O)c5cncs5; c1ccc2cc(ccc 2c1)c3cnc([nH]3)[C@H](CCCCNC(=O)c4c(cccc 4F)O)NC(=O)c5cncs5; Oc1cccc(F)c1C(=O)NCC CC[C@H](NC(=O)c2scnc2)c3[nH]c(cn3)c4ccc5 ccccc5c4; Oc1cccc(F)c1C(=O)NCCCC[CH](NC( =O)c2scnc2)c3[nH]c(cn3)c4ccc5ccccc5c4; c 5ccc(c(C(NCCCCC(c1nc(cn1)c3ccc2ccccc2c3) NC(c4cncs4)=O)=O)c5O)F |
N-{(1S)-5-[(2-fluoro-6-hydroxybenzene-1-carbonyl)amino]-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide |
| 45684 | WBB ZINC000040017415 |
1 | C10 H13 N O2 | InChI=1S/C10H13NO2/c1-8-5 -3-4-6-9(8)7-10(12)11-13- 2/h3-6H,7H2,1-2H3,(H,11,1 2); MUOXRMCJWFCWQP-UHFFFAOYSA-N |
CONC(=O)Cc1ccccc1C; Cc1ccccc1CC(=O)NOC; O=C(Cc1ccccc1C)NOC |
N-methoxy-2-(2-methylphenyl)acetamide |
| 45685 | WBD ZINC000005462529 |
0 | C7 H4 Cl2 N2 | InChI=1S/C7H4Cl2N2/c8-4-1 -2-5-6(3-4)11-7(9)10-5/h1 -3H,(H,10,11); LLIARSREYVCQHL-UHFFFAOYSA-N |
Clc1[nH]c2ccc(Cl)cc2n1; c1cc2c(cc1Cl)nc( [nH]2)Cl; c21c(nc(Cl)n1)ccc(c2)Cl |
2,5-dichloro-1H-benzimidazole |
| 45686 | WBE | 1 | C34 H37 Cl2 F N10 O3 | InChI=1S/C34H37Cl2FN10O3/ c35-24-9-8-22(27(36)17-24 )16-29(44-31(49)28(39)15- 21-4-1-2-5-23(21)19-38)32 (50)43-26(14-20-6-10-25(3 7)11-7-20)18-30(48)41-12- 3-13-42-34-45-33(40)46-47 -34/h1-2,4-11,17,26,28-29 H,3,12-16,18,39H2,(H,41,4 8)(H,43,50)(H,44,49)(H4,4 0,42,45,46,47)/t26-,28+,2 9+/m0/s1; GOXLDBPLZBPIRM-WIIGKZCBSA-N |
N[CH](Cc1ccccc1C#N)C(=O)N[CH](Cc2ccc(Cl) cc2Cl)C(=O)N[CH](CC(=O)NCCCNc3[nH]c(N)nn 3)Cc4ccc(F)cc4; c1ccc(c(c1)C[C@H](C(=O)N [C@H](Cc2ccc(cc2Cl)Cl)C(=O)N[C@@H](Cc3cc c(cc3)F)CC(=O)NCCCNc4[nH]c(nn4)N)N)C#N; N[C@H](Cc1ccccc1C#N)C(=O)N[C@H](Cc2ccc(C l)cc2Cl)C(=O)N[C@H](CC(=O)NCCCNc3[nH]c(N )nn3)Cc4ccc(F)cc4; N#Cc1ccccc1CC(N)C(=O) NC(Cc1ccc(Cl)cc1Cl)C(=O)NC(Cc1ccc(F)cc1) CC(=O)NCCCNc1nnc(N)[NH]1; c1ccc(c(c1)CC( C(=O)NC(Cc2ccc(cc2Cl)Cl)C(=O)NC(Cc3ccc(c c3)F)CC(=O)NCCCNc4[nH]c(nn4)N)N)C#N |
2-cyano-D-phenylalanyl-N-[(2S)-4-({3-[(5-amino-4H-1,2,4-triazol-3-yl)amino]propyl}amino)-1-(4-fluorophenyl)-4-oxobutan-2-yl]-2,4-dichloro-D-phenylalaninamide |
| 45687 | WBF ZINC000003887093 |
2 | C8 H9 F N2 O S | InChI=1S/C8H9FN2OS/c9-6-3 -1-2-4-7(6)13-5-8(12)11-1 0/h1-4H,5,10H2,(H,11,12); RONLEONBAODMIS-UHFFFAOYSA-N |
c1ccc(c(c1)F)SCC(=O)NN; NNC(=O)CSc1ccccc 1F |
2-[(2-fluorophenyl)sulfanyl]acetohydrazide |
| 45688 | WBG CHEMBL4573938 |
1 | C30 H27 N5 O2 | InChI=1S/C30H27N5O2/c1-37 -23-17-15-21(16-18-23)26- 28(32-24-14-8-9-19-31-24) 33-29-25(20-10-4-2-5-11-2 0)27(34-35(29)30(26)36)22 -12-6-3-7-13-22/h3,6-10,1 2-19,33H,2,4-5,11H2,1H3,( H,31,32); HSVRUECLQUGTDS-UHFFFAOYSA-N |
COc1ccc(cc1)C2=C(Nc3c(c(nn3C2=O)c4ccccc4 )C5=CCCCC5)Nc6ccccn6; c1cnc(cc1)NC5=C(C( n3c(c(c(c2ccccc2)n3)C4=CCCCC4)N5)=O)c6cc c(cc6)OC; COc1ccc(cc1)C2=C(Nc3ccccn3)Nc4 n(nc(c5ccccc5)c4C6=CCCCC6)C2=O |
3-(cyclohex-1-en-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-[(pyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one |
| 45689 | WBI CHEMBL1765097 ZINC000071316565 |
1 | C22 H22 N4 O2 | InChI=1S/C22H22N4O2/c27-2 1(17-4-6-19(7-5-17)26-12- 2-1-3-13-26)25-20-14-18(1 5-24-22(20)28)16-8-10-23- 11-9-16/h4-11,14-15H,1-3, 12-13H2,(H,24,28)(H,25,27 ); ABBVAIMDGQMDHS-UHFFFAOYSA-N |
O=C1NC=C(C=C1NC(=O)c2ccc(cc2)N3CCCCC3)c4 ccncc4; O=C2NC=C(c1ccncc1)C=C2NC(=O)c3cc c(cc3)N4CCCCC4; c1cc(ccc1C(=O)NC2=CC(=CN C2=O)c3ccncc3)N4CCCCC4 |
N-(6-oxo-1,6-dihydro-3,4'-bipyridin-5-yl)-4-(piperidin-1-yl)benzamide |
| 45690 | WBJ | 34 | C12 H15 N2 O7 P | InChI=1S/C12H15N2O7P/c1-3 -10(12(16)17)14-5-9-8(6-2 1-22(18,19)20)4-13-7(2)11 (9)15/h3-4,15H,1,5-6H2,2H 3,(H,16,17)(H2,18,19,20)/ b14-10+; ILCWREDNKMRIGC-GXDHUFHOSA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(C=C)C(=O)O )O; Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\C=C) /C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(CN=C(C =C)C(O)=O)c1O; Cc1c(c(C/N=C(/C(O)=O)\C=C )c(COP(O)(O)=O)cn1)O |
(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid |
| 45691 | WBK | 1 | C36 H43 Cl2 F N6 O3 | InChI=1S/C36H43Cl2FN6O3/c 1-45(2)17-7-3-6-16-42-34( 46)22-30(18-24-10-14-29(3 9)15-11-24)43-36(48)33(20 -26-12-13-28(37)21-31(26) 38)44-35(47)32(41)19-25-8 -4-5-9-27(25)23-40/h4-5,8 -15,21,30,32-33H,3,6-7,16 -20,22,41H2,1-2H3,(H,42,4 6)(H,43,48)(H,44,47)/t30- ,32+,33+/m0/s1; RRTRGOYSEXBKKY-FCIJAXDVSA-N |
CN(C)CCCCCNC(=O)CC(Cc1ccc(cc1)F)NC(=O)C( Cc2ccc(cc2Cl)Cl)NC(=O)C(Cc3ccccc3C#N)N; CN(C)CCCCCNC(=O)C[CH](Cc1ccc(F)cc1)NC(=O )[CH](Cc2ccc(Cl)cc2Cl)NC(=O)[CH](N)Cc3cc ccc3C#N; CN(C)CCCCCNC(=O)C[C@H](Cc1ccc(c c1)F)NC(=O)[C@@H](Cc2ccc(cc2Cl)Cl)NC(=O) [C@@H](Cc3ccccc3C#N)N; CN(C)CCCCCNC(=O)C [C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](Cc2ccc(C l)cc2Cl)NC(=O)[C@H](N)Cc3ccccc3C#N; Clc1 cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O )NC(Cc1ccc(F)cc1)CC(=O)NCCCCCN(C)C |
2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[5-(dimethylamino)pentyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide |
| 45692 | WBL ZINC000040939770 |
1 | C8 H13 N3 O2 S2 | InChI=1S/C8H13N3O2S2/c1-3 -4-13-6(12)5(2)14-8-11-10 -7(9)15-8/h5H,3-4H2,1-2H3 ,(H2,9,10)/t5-/m0/s1; PXHOAHBFHLENRB-YFKPBYRVSA-N |
Nc1nnc(SC(C)C(=O)OCCC)s1; CCCOC(=O)C(C)S c1nnc(s1)N; CCCOC(=O)[C@H](C)Sc1sc(N)nn1 ; CCCOC(=O)[CH](C)Sc1sc(N)nn1; CCCOC(=O) [C@H](C)Sc1nnc(s1)N |
propyl (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate |
| 45693 | WBM CHEMBL4875209 |
1 | C21 H16 N6 O | InChI=1S/C21H16N6O/c28-18 -13-17(23-16-11-12-22-25- 16)24-21-19(14-7-3-1-4-8- 14)20(26-27(18)21)15-9-5- 2-6-10-15/h1-13,24H,(H2,2 2,23,25); KQJFTUHJFJEMTE-UHFFFAOYSA-N |
O=C1C=C(Nc2cc[nH]n2)Nc3n1nc(c4ccccc4)c3c 5ccccc5; c1ccc(cc1)c2c(nn3c2NC(=CC3=O)Nc 4cc[nH]n4)c5ccccc5; c1cnnc1NC5=CC(n3c(c( c(c2ccccc2)n3)c4ccccc4)N5)=O |
2,3-diphenyl-5-[(1H-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one |
| 45694 | WBN | 2 | C22 H22 N4 O3 S | InChI=1S/C22H22N4O3S/c1-1 4-20(30-13-25-14)16-7-5-1 5(6-8-16)11-24-21(28)18-1 0-17(27)12-26(22(18)29)19 -4-2-3-9-23-19/h2-9,13,17 -18,27H,10-12H2,1H3,(H,24 ,28)/t17-,18-/m1/s1; LCYOGYSKPSKGLU-QZTJIDSGSA-N |
Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@H]3C[C@H]( CN(C3=O)c4ccccn4)O; Cc1c(scn1)c2ccc(cc2) CNC(=O)C3CC(CN(C3=O)c4ccccn4)O; Cc1ncsc1 c2ccc(CNC(=O)[C@H]3C[C@@H](O)CN(C3=O)c4c cccn4)cc2; Cc1ncsc1c2ccc(CNC(=O)[CH]3C[C H](O)CN(C3=O)c4ccccn4)cc2 |
(3~{R},5~{R})-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-5-oxidanyl-2-oxidanylidene-1-pyridin-2-yl-piperidine-3-carboxamide |
| 45695 | WBO | 1 | C35 H41 Cl2 F N6 O3 | InChI=1S/C35H41Cl2FN6O3/c 1-44(2)16-6-5-15-41-33(45 )21-29(17-23-9-13-28(38)1 4-10-23)42-35(47)32(19-25 -11-12-27(36)20-30(25)37) 43-34(46)31(40)18-24-7-3- 4-8-26(24)22-39/h3-4,7-14 ,20,29,31-32H,5-6,15-19,2 1,40H2,1-2H3,(H,41,45)(H, 42,47)(H,43,46)/t29-,31+, 32+/m0/s1; GHJNNBYANWGVQR-JIZBBPSKSA-N |
CN(C)CCCCNC(=O)C[C@H](Cc1ccc(cc1)F)NC(=O )[C@@H](Cc2ccc(cc2Cl)Cl)NC(=O)[C@@H](Cc3 ccccc3C#N)N; CN(C)CCCCNC(=O)C[C@H](Cc1cc c(F)cc1)NC(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC( =O)[C@H](N)Cc3ccccc3C#N; CN(C)CCCCNC(=O) CC(Cc1ccc(cc1)F)NC(=O)C(Cc2ccc(cc2Cl)Cl) NC(=O)C(Cc3ccccc3C#N)N; CN(C)CCCCNC(=O)C [CH](Cc1ccc(F)cc1)NC(=O)[CH](Cc2ccc(Cl)c c2Cl)NC(=O)[CH](N)Cc3ccccc3C#N; Clc1cc(C l)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O)NC( Cc1ccc(F)cc1)CC(=O)NCCCCN(C)C |
2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[4-(dimethylamino)butyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide |
| 45696 | WBP ZINC000097608019 |
4 | C12 H10 O3 | InChI=1S/C12H10O3/c13-10- 6-2-1-4-8(10)9-5-3-7-11(1 4)12(9)15/h1-7,13-15H; USBNIYMZDQVDSO-UHFFFAOYSA-N |
Oc1cccc(c1O)c2ccccc2O; c1ccc(c(c1)c2cccc (c2O)O)O |
3-(2-hydroxyphenyl)benzene-1,2-diol |
| 45697 | WBQ ZINC000035721247 |
2 | C13 H17 N O4 | InChI=1S/C13H17NO4/c1-18- 11-7-3-2-6-10(11)14-12(15 )8-4-5-9-13(16)17/h2-3,6- 7H,4-5,8-9H2,1H3,(H,14,15 )(H,16,17); HVJNOFLVHNEZLB-UHFFFAOYSA-N |
COc1ccccc1NC(=O)CCCCC(=O)O; COc1ccccc1NC (=O)CCCCC(O)=O |
6-(2-methoxyanilino)-6-oxohexanoic acid |
| 45698 | WBR | 1 | C24 H25 N5 | InChI=1S/C24H25N5/c1-5-18 -19(16-12-8-6-9-13-16)20( 17-14-10-7-11-15-17)21(23 -26-28-29-27-23)22(25-18) 24(2,3)4/h6-15H,5H2,1-4H3 ,(H,26,27,28,29); ZADOXTBXBOBHNJ-UHFFFAOYSA-N |
CC(C)(C)c1nc(CC)c(c2ccccc2)c(c1c1nnn[NH] 1)c1ccccc1; CCc1c(c(c(c(n1)C(C)(C)C)c2[n H]nnn2)c3ccccc3)c4ccccc4; CCc1nc(c(c2[nH ]nnn2)c(c3ccccc3)c1c4ccccc4)C(C)(C)C |
(3P)-2-tert-butyl-6-ethyl-4,5-diphenyl-3-(1H-tetrazol-5-yl)pyridine |
| 45699 | WBS CHEMBL4514699 |
1 | C27 H20 N6 O2 | InChI=1S/C27H20N6O2/c34-2 0-13-11-18(12-14-20)23-25 (29-21-15-16-28-31-21)30- 26-22(17-7-3-1-4-8-17)24( 32-33(26)27(23)35)19-9-5- 2-6-10-19/h1-16,30,34H,(H 2,28,29,31); JQISKVNEPAUUQB-UHFFFAOYSA-N |
c6c(C=5C(n2c(c(c(c1ccccc1)n2)c3ccccc3)NC =5Nc4nncc4)=O)ccc(c6)O; c1ccc(cc1)c2c(nn 3c2NC(=C(C3=O)c4ccc(cc4)O)Nc5cc[nH]n5)c6 ccccc6; Oc1ccc(cc1)C2=C(Nc3cc[nH]n3)Nc4n (nc(c5ccccc5)c4c6ccccc6)C2=O |
6-(4-hydroxyphenyl)-2,3-diphenyl-5-[(1H-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one |
| 45700 | WBT CHEMBL193264 DB08730 ZINC000013607796 |
1 | C26 H25 F N4 O2 | InChI=1S/C26H25FN4O2/c27- 22-15-21(16-24(17-22)30-1 1-13-33-14-12-30)26(32)29 -23-2-1-20-6-10-31(25(20) 18-23)9-5-19-3-7-28-8-4-1 9/h1-4,6-8,10,15-18H,5,9, 11-14H2,(H,29,32); CPFBZMFUCGHBAP-UHFFFAOYSA-N |
O=C(Nc2ccc1ccn(c1c2)CCc3ccncc3)c4cc(cc(F )c4)N5CCOCC5; Fc1cc(cc(c1)C(=O)Nc2ccc3cc n(CCc4ccncc4)c3c2)N5CCOCC5; c1cc(cc2c1cc n2CCc3ccncc3)NC(=O)c4cc(cc(c4)F)N5CCOCC5 |
3-FLUORO-5-MORPHOLIN-4-YL-N-[1-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-6-YL]BENZAMIDE |
| 45701 | WBU CHEMBL1236704 DB03792 ZINC000001236370 |
8 | C4 H5 N3 O2 | InChI=1S/C4H5N3O2/c5-2-1- 6-4(9)7-3(2)8/h1H,5H2,(H2 ,6,7,8,9); BISHACNKZIBDFM-UHFFFAOYSA-N |
C1=C(C(=O)NC(=O)N1)N; NC1=CNC(=O)NC1=O; O=C1C(N)=CNC(=O)N1 |
5-AMINO-1H-PYRIMIDINE-2,4-DIONE |
| 45702 | WBV CHEMBL5095077 DB18974 |
9 | C27 H31 Cl N4 O3 | InChI=1S/C27H31ClN4O3/c1- 15-17(3)32(14-18-12-29-31 (7)13-18)25-21(15)23(19-8 -10-20(28)11-9-19)22(16(2 )30-25)24(26(33)34)35-27( 4,5)6/h8-13,24H,14H2,1-7H 3,(H,33,34)/t24-/m0/s1; GNRDGAWRAIJOSU-DEOSSOPVSA-N |
Cc3nc4n(Cc1cnn(C)c1)c(C)c(C)c4c(c2ccc(cc 2)Cl)c3C(C(O)=O)OC(C)(C)C; Cc1c(n(c2c1c( c(c(n2)C)[C@@H](C(=O)O)OC(C)(C)C)c3ccc(c c3)Cl)Cc4cnn(c4)C)C; Cn1cc(Cn2c(C)c(C)c3 c2nc(C)c([CH](OC(C)(C)C)C(O)=O)c3c4ccc(C l)cc4)cn1; Cn1cc(Cn2c(C)c(C)c3c2nc(C)c([ C@H](OC(C)(C)C)C(O)=O)c3c4ccc(Cl)cc4)cn1 ; Cc1c(n(c2c1c(c(c(n2)C)C(C(=O)O)OC(C)(C )C)c3ccc(cc3)Cl)Cc4cnn(c4)C)C |
(2S)-tert-butoxy{4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}acetic acid; Pirmitegravir |
| 45703 | WBW | 28 | C31 H35 F3 N4 O3 | InChI=1S/C31H35F3N4O3/c1- 3-20(2)28-29(40)36(18-25- 23-11-6-4-9-21(23)17-22-1 0-5-7-12-24(22)25)19-26-3 7(16-13-27(39)38(26)28)30 (41)35-15-8-14-31(32,33)3 4/h4-7,9-12,17,20,26,28H, 3,8,13-16,18-19H2,1-2H3,( H,35,41)/t20-,26+,28-/m0/ s1; IPOJNTALVGAOOT-GFNGZDJJSA-N |
CC[C@H](C)[C@H]1C(=O)N(C[C@H]2N1C(=O)CCN 2C(=O)NCCCC(F)(F)F)Cc3c4ccccc4cc5c3cccc5 ; CCC(C)C1C(=O)N(CC2N1C(=O)CCN2C(=O)NCCC C(F)(F)F)Cc3c4ccccc4cc5c3cccc5; CC[CH](C )[CH]1N2[CH](CN(Cc3c4ccccc4cc5ccccc35)C1 =O)N(CCC2=O)C(=O)NCCCC(F)(F)F; CC[C@H](C )[C@@H]1N2[C@H](CN(Cc3c4ccccc4cc5ccccc35 )C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F |
(6S,9aS)-8-(anthracen-9-ylmethyl)-6-[(2S)-butan-2-yl]-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide |
| 45704 | WBX ZINC000020362461 |
1 | C10 H15 N3 O2 S | InChI=1S/C10H15N3O2S/c1-1 5-9(14)8-12-3-5-13(6-4-12 )10-11-2-7-16-10/h2,7H,3- 6,8H2,1H3; SKRDEVBPVBDTKR-UHFFFAOYSA-N |
COC(=O)CN1CCN(CC1)c2nccs2; O=C(OC)CN1CCN (CC1)c1nccs1; COC(=O)CN1CCN(CC1)c2sccn2 |
methyl [4-(1,3-thiazol-2-yl)piperazin-1-yl]acetate |
| 45705 | WBY CHEMBL1722016 ZINC000001705838 |
7 | C6 H5 N3 O3 S | InChI=1S/C6H5N3O3S/c1-2-7 -4-3(13-2)5(10)9(12)6(11) 8-4/h12H,1H3,(H,8,11); MYPICMPDMGFOBX-UHFFFAOYSA-N |
Cc1nc2c(s1)C(=O)N(C(=O)N2)O; Cc2nc1c(C(N (C(N1)=O)O)=O)s2; Cc1sc2C(=O)N(O)C(=O)Nc 2n1 |
6-hydroxy-2-methyl[1,3]thiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione |
| 45706 | WC0 | 1 | C33 H37 Cl2 F N6 O3 | InChI=1S/C33H37Cl2FN6O3/c 1-42(2)14-13-39-31(43)19- 27(15-21-7-11-26(36)12-8- 21)40-33(45)30(17-23-9-10 -25(34)18-28(23)35)41-32( 44)29(38)16-22-5-3-4-6-24 (22)20-37/h3-12,18,27,29- 30H,13-17,19,38H2,1-2H3,( H,39,43)(H,40,45)(H,41,44 )/t27-,29+,30+/m0/s1; NNAGTYPHQJODGQ-GNSPLJBXSA-N |
CN(C)CCNC(=O)C[CH](Cc1ccc(F)cc1)NC(=O)[C H](Cc2ccc(Cl)cc2Cl)NC(=O)[CH](N)Cc3ccccc 3C#N; Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc1cccc c1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCN(C) C; CN(C)CCNC(=O)C[C@H](Cc1ccc(F)cc1)NC(= O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C@H](N)C c3ccccc3C#N; CN(C)CCNC(=O)C[C@H](Cc1ccc( cc1)F)NC(=O)[C@@H](Cc2ccc(cc2Cl)Cl)NC(=O )[C@@H](Cc3ccccc3C#N)N; CN(C)CCNC(=O)CC( Cc1ccc(cc1)F)NC(=O)C(Cc2ccc(cc2Cl)Cl)NC( =O)C(Cc3ccccc3C#N)N |
2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[2-(dimethylamino)ethyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide |
| 45707 | WC1 ZINC000220951016 |
1 | C21 H27 N O6 P2 | InChI=1S/C21H27NO6P2/c1-1 3(2)14(3)21-18(12-20(29(2 3,24)25)30(26,27)28)17-11 -16(9-10-19(17)22-21)15-7 -5-4-6-8-15/h4-11,13-14,2 0,22H,12H2,1-3H3,(H2,23,2 4,25)(H2,26,27,28)/t14-/m 0/s1; PCZFJEHMSDBRJQ-AWEZNQCLSA-N |
C[C@H](c1c(c2cc(ccc2[nH]1)c3ccccc3)CC(P( =O)(O)O)P(=O)(O)O)C(C)C; CC(C)[CH](C)c1[ nH]c2ccc(cc2c1CC([P](O)(O)=O)[P](O)(O)=O )c3ccccc3; CC(C)[C@H](C)c1[nH]c2ccc(cc2c 1CC([P](O)(O)=O)[P](O)(O)=O)c3ccccc3; CC (C)C(C)c1c(c2cc(ccc2[nH]1)c3ccccc3)CC(P( =O)(O)O)P(=O)(O)O; O=P(O)(O)C(P(=O)(O)O) Cc2c1cc(ccc1nc2C(C)C(C)C)c3ccccc3 |
(2-{2-[(2S)-3-methylbutan-2-yl]-5-phenyl-1H-indol-3-yl}ethane-1,1-diyl)bis(phosphonic acid) |
| 45708 | WC2 ZINC000021982205 |
2 | C8 H12 Cl N3 O | InChI=1S/C8H12ClN3O/c1-13 -4-2-3-10-8-5-7(9)11-6-12 -8/h5-6H,2-4H2,1H3,(H,10, 11,12); UJCCDUAZDDMWBM-UHFFFAOYSA-N |
Clc1cc(NCCCOC)ncn1; COCCCNc1cc(ncn1)Cl; COCCCNc1cc(Cl)ncn1 |
6-chloro-N-(3-methoxypropyl)pyrimidin-4-amine |
| 45709 | WC3 | 2 | C26 H28 N6 O3 | InChI=1S/C26H28N6O3/c1-17 -13-18(2)32(30-17)26-28-2 3(20-8-10-22(34-5)11-9-20 )14-24(29-26)35-16-25(33) 31(4)15-21-7-6-12-27-19(2 1)3/h6-14H,15-16H2,1-5H3; VJEOBRGFUNEYOH-UHFFFAOYSA-N |
Cc1cc(n(n1)c2nc(cc(n2)OCC(=O)N(C)Cc3cccn c3C)c4ccc(cc4)OC)C; COc1ccc(cc1)c2cc(OCC (=O)N(C)Cc3cccnc3C)nc(n2)n4nc(C)cc4C |
2-[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-N-methyl-N-[(2-methylpyridin-3-yl)methyl]ethanamide |
| 45710 | WC4 | 2 | C16 H19 O8 P | InChI=1S/C16H19O8P/c1-22- 12-7-10-5-3-2-4-9(10)6-11 (12)16-15(18)14(17)13(24- 16)8-23-25(19,20)21/h2-7, 13-18H,8H2,1H3,(H2,19,20, 21)/t13-,14-,15-,16+/m1/s 1; JKJYMBPWCSVIAM-FPCVCCKLSA-N |
COc1cc2ccccc2cc1C3C(C(C(O3)COP(=O)(O)O)O )O; COc1cc2ccccc2cc1[C@@H]3O[C@H](CO[P]( O)(O)=O)[C@@H](O)[C@H]3O; COc3c(C1C(C(C( COP(O)(=O)O)O1)O)O)cc2c(cccc2)c3; COc1cc 2ccccc2cc1C3[C@@H]([C@@H]([C@H](O3)COP(= O)(O)O)O)O; COc1cc2ccccc2cc1[CH]3O[CH](C O[P](O)(O)=O)[CH](O)[CH]3O |
(1S)-1,4-anhydro-1-(3-methoxynaphthalen-2-yl)-5-O-phosphono-D-ribitol |
| 45711 | WC5 | 1 | C32 H26 F6 Fe N4 O4 | InChI=1S/C32H28F6N4O4.Fe/ c1-13-17(5-7-27(43)44)23- 12-24-18(6-8-28(45)46)14( 2)20(40-24)11-26-30(32(36 ,37)38)16(4)22(42-26)9-21 -15(3)29(31(33,34)35)25(4 1-21)10-19(13)39-23;/h9-1 2H,5-8H2,1-4H3,(H4,39,40, 41,42,43,44,45,46);/q;+2/ p-2/b19-10-,20-11-,21-9-, 22-9-,23-12-,24-12-,25-10 -,26-11-;; JUYXUDVNSZZNQY-NYFTZVNFSA-L |
CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N@@]5C(= CC6=NC(=Cc4c(C)c3C(F)(F)F)C(=C6C(F)(F)F) C)C(=C(CCC(O)=O)C5=C2)C; Cc1c2n3c(c1C(F) (F)F)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6 C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C)C(F)( F)F)CCC(=O)O)C; CC1=C(CCC(O)=O)C2=NC1=Cc 3n4[Fe][N]5C(=CC6=NC(=Cc4c(C)c3C(F)(F)F) C(=C6C(F)(F)F)C)C(=C(CCC(O)=O)C5=C2)C |
PROTOPORPHYRIN(CF3)2 CONTAINING FE |
| 45712 | WC6 ZINC000034481194 |
1 | C10 H8 F N3 O | InChI=1S/C10H8FN3O/c11-9- 3-1-2-8(4-9)10(15)5-14-7- 12-6-13-14/h1-4,6-7H,5H2; NXZHGODCACTDHZ-UHFFFAOYSA-N |
O=C(Cn1cncn1)c1cccc(F)c1; c1cc(cc(c1)F)C (=O)Cn2cncn2; Fc1cccc(c1)C(=O)Cn2cncn2 |
1-(3-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one |
| 45713 | WC7 | 0 | C12 H14 N O6 P S2 | InChI=1S/C12H14NO6PS2/c14 -8-5-10(19-9(8)6-18-20(15 ,16)17)13-3-1-7-2-4-22-11 (7)12(13)21/h1-4,8-10,14H ,5-6H2,(H2,15,16,17)/t8-, 9+,10+/m0/s1; UPLSSFOPUAAIGQ-IVZWLZJFSA-N |
c1csc2c1C=CN(C2=S)C3CC(C(O3)COP(=O)(O)O) O; O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O) N2C=Cc3ccsc3C2=S; C1=Cc3c(C(N1C2OC(C(C2) O)COP(=O)(O)O)=S)scc3; c1csc2c1C=CN(C2=S )[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O; O [CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=Cc3cc sc3C2=S |
6-[2-deoxy-5-O-(trihydroxy-lambda~5~-phosphanyl)-beta-D-erythro-pentofuranosyl]thieno[2,3-c]pyridine-7(6H)-thione |
| 45714 | WC8 | 6 | C29 H39 N8 O17 P3 S | InChI=1S/C29H39N8O17P3S/c 1-29(2,23(40)26(41)33-8-7 -19(38)32-9-10-58-28(42)1 7-6-4-3-5-16(17)11-30)13- 51-57(48,49)54-56(46,47)5 0-12-18-22(53-55(43,44)45 )21(39)27(52-18)37-15-36- 20-24(31)34-14-35-25(20)3 7/h3-6,14-15,18,21-23,27, 39-40H,7-10,12-13H2,1-2H3 ,(H,32,38)(H,33,41)(H,46, 47)(H,48,49)(H2,31,34,35) (H2,43,44,45)/t18-,21-,22 +,23+,27-/m1/s1; MIPLNNKTEVNXDG-LRGQMUBBSA-N |
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@@H] ([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O) (O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)c4ccccc 4C#N)O; CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[ CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc 3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O )c4ccccc4C#N; CC(C)(CO[P](O)(=O)O[P](O)( =O)OC[C@H]1O[C@H]([C@H](O)[C@H]1O[P](O)( O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC (=O)NCCSC(=O)c4ccccc4C#N; CC(C)(COP(=O)( O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O )OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)c4cc ccc4C#N)O |
2-CN-benzoyl coenzyme A; S-[2-[3-[[(2R)-4-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 2-cyanobenzenecarbothioate |
| 45715 | WC9 | 0 | C25 H42 N2 O6 S | InChI=1S/C25H42N2O6S/c1-1 3(2)10-15-7-8-32-22-16(11 -15)12-26-18(22)24(31)27- 17-14(3)6-4-5-9-34-25-21( 30)19(28)20(29)23(17)33-2 5/h4,6,13-23,25-26,28-30H ,5,7-12H2,1-3H3,(H,27,31) /b6-4-/t14-,15+,16+,17-,1 8+,19+,20-,21-,22-,23-,25 -/m1/s1; GMONVEGLHZWYNO-JBYNEVPESA-N |
CC(C)C[CH]1CCO[CH]2[CH](CN[CH]2C(=O)N[CH ]3[CH](C)C=CCCS[CH]4O[CH]3[CH](O)[CH](O) [CH]4O)C1; CC1C=CCCSC2C(C(C(C(C1NC(=O)C3 C4C(CC(CCO4)CC(C)C)CN3)O2)O)O)O; CC(C)C[ C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@ @H]3[C@H](C)\C=C/CCS[C@H]4O[C@H]3[C@H](O )[C@H](O)[C@H]4O)C1; C[C@@H]1/C=C\CCS[C@ @H]2[C@@H]([C@H]([C@H]([C@@H]([C@@H]1NC( =O)[C@@H]3[C@H]4[C@@H](C[C@@H](CCO4)CC(C )C)CN3)O2)O)O)O; CC(C)CC1CC2CNC(C2OCC1)C (=O)NC1C2OC(SCCC=CC1C)C(O)C(O)C2O |
(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (non-preferred name) |
| 45716 | WCA CHEMBL250086 ZINC000096014971 |
14 | C30 H42 N7 O18 P3 S | InChI=1S/C30H42N7O18P3S/c 1-30(2,25(42)28(43)33-10- 9-20(39)32-11-12-59-21(40 )8-5-17-3-6-18(38)7-4-17) 14-52-58(49,50)55-57(47,4 8)51-13-19-24(54-56(44,45 )46)23(41)29(53-19)37-16- 36-22-26(31)34-15-35-27(2 2)37/h3-8,15-16,19,23-25, 29,38,41-42H,9-14H2,1-2H3 ,(H,32,39)(H,33,43)(H,47, 48)(H,49,50)(H2,31,34,35) (H2,44,45,46)/b8-5+/t19-, 23-,24-,25+,29-/m1/s1; DMZOKBALNZWDKI-MATMFAIHSA-N |
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2 cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O )NCCSC(=O)C=Cc4ccc(cc4)O)O; CC(C)(CO[P]( O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O) [C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@ @H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/c4ccc(O )cc4; c12n(cnc1c(ncn2)N)C4OC(COP(OP(OCC( C(C(NCCC(NCCSC(\C=C\c3ccc(cc3)O)=O)=O)=O )O)(C)C)(O)=O)(=O)O)C(OP(O)(O)=O)C4O; CC (C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C @H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O) O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/c4ccc (cc4)O)O; CC(C)(CO[P](O)(=O)O[P](O)(=O)O C[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2c nc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC( =O)C=Cc4ccc(O)cc4 |
p-coumaroyl-CoA |
| 45717 | WCB | 2 | C11 H15 N O2 S | InChI=1S/C11H15NO2S/c1-9- 7-12(3-4-14-9)11(13)6-10- 2-5-15-8-10/h2,5,8-9H,3-4 ,6-7H2,1H3/t9-/m0/s1; DTRKXTDJYFGDLN-VIFPVBQESA-N |
C[C@H]1CN(CCO1)C(=O)Cc2ccsc2; C[C@H]1CN( CCO1)C(=O)Cc2cscc2; O=C(Cc1ccsc1)N1CC(C) OCC1; CC1CN(CCO1)C(=O)Cc2ccsc2; C[CH]1CN (CCO1)C(=O)Cc2cscc2 |
1-[(2S)-2-methylmorpholin-4-yl]-2-(thiophen-3-yl)ethan-1-one |
| 45718 | WCC | 24 | Fe3 Ni S4 | InChI=1S/3Fe.Ni.4S; SEEZYPKDPRYISB-UHFFFAOYSA-N |
S1[Fe]S[Fe]1.S2[Fe]S[Ni]2; [S]12[Fe]3[S] 4[Fe]1[S]5[Fe]2[S]3[Ni]45 |
FE(3)-NI(1)-S(4) CLUSTER; C CLUSTER CUBANE |
| 45719 | WCD | 1 | C18 H29 N3 O7 S | InChI=1S/C18H29N3O7S/c1-1 8(2,9-22)15(25)16(26)20-4 -3-12(23)19-5-6-29-11-7-1 0-8-13(24)21(10)14(11)17( 27)28/h10-11,14-15,22,25H ,3-9H2,1-2H3,(H,19,23)(H, 20,26)(H,27,28)/t10-,11+, 14-,15-/m0/s1; XJMYKDFZQNYDFC-JLUCKKNBSA-N |
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS[C@@H ]1C[C@H]2CC(=O)N2[C@@H]1C(O)=O; C(O)C(C) (C)C(O)C(NCCC(NCCSC1C(N2C(CC2C1)=O)C(O)= O)=O)=O; CC(C)(CO)[C@H](C(=O)NCCC(=O)NCC S[C@@H]1C[C@H]2CC(=O)N2[C@@H]1C(=O)O)O; CC(C)(CO)C(C(=O)NCCC(=O)NCCSC1CC2CC(=O)N 2C1C(=O)O)O; CC(C)(CO)[CH](O)C(=O)NCCC(= O)NCCS[CH]1C[CH]2CC(=O)N2[CH]1C(O)=O |
(2R,3R,5R)-3-{[2-({N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; (2R)-pantetheinylated carbapenam |
| 45720 | WCE CHEMBL419245 ZINC000000153113 |
6 | C7 H6 Cl N O | InChI=1S/C7H6ClNO/c8-6-3- 1-2-5(4-6)7(9)10/h1-4H,(H 2,9,10); MJTGQALMWUUPQM-UHFFFAOYSA-N |
c1cc(cc(c1)Cl)C(=O)N; NC(=O)c1cccc(Cl)c1 ; O=C(c1cc(Cl)ccc1)N |
3-CHLORO-BENZAMIDE |
| 45721 | WCF | 5 | C27 H26 Cl F2 N3 O4 | InChI=1S/C27H26ClF2N3O4/c 1-31-25(35)17-14-33-26(36 -11-10-34)24(30)22(17)21- 16-13-27(20-8-5-9-32-20,1 5-6-3-2-4-7-15)37-19(16)1 2-18(29)23(21)28/h2-4,6-7 ,12,14,20,32,34H,5,8-11,1 3H2,1H3,(H,31,35)/t20-,27 -/m0/s1; HUVOYQMXUNTUAI-DCFHFQCYSA-N |
CNC(=O)c1cnc(c(c1c2c3c(cc(c2Cl)F)O[C@@]( C3)(c4ccccc4)[C@@H]5CCCN5)F)OCCO; CNC(=O )c1cnc(OCCO)c(F)c1c2c(Cl)c(F)cc3O[C](Cc2 3)([CH]4CCCN4)c5ccccc5; CNC(=O)c1cnc(OCC O)c(F)c1c2c(Cl)c(F)cc3O[C@](Cc23)([C@@H] 4CCCN4)c5ccccc5; CNC(=O)c1cnc(c(c1c2c3c( cc(c2Cl)F)OC(C3)(c4ccccc4)C5CCCN5)F)OCCO |
4-[(2~{S})-5-chloranyl-6-fluoranyl-2-phenyl-2-[(2~{S})-pyrrolidin-2-yl]-3~{H}-1-benzofuran-4-yl]-5-fluoranyl-6-(2-hydroxyethyloxy)-~{N}-methyl-pyridine-3-carboxamide |
| 45722 | WCG | 2 | C16 H21 O14 P3 | InChI=1S/C16H21O14P3/c1-2 6-12-7-10-5-3-2-4-9(10)6- 11(12)16-15(18)14(17)13(2 8-16)8-27-32(22,23)30-33( 24,25)29-31(19,20)21/h2-7 ,13-18H,8H2,1H3,(H,22,23) (H,24,25)(H2,19,20,21)/t1 3-,14-,15-,16+/m1/s1; CCJNXXZRNQFAFA-FPCVCCKLSA-N |
COc1cc2ccccc2cc1C3C(C(C(O3)COP(=O)(O)OP( =O)(O)OP(=O)(O)O)O)O; COc1cc2ccccc2cc1[C @H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP( =O)(O)OP(=O)(O)O)O)O; COc1cc2ccccc2cc1[C @@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P]( O)(O)=O)[C@@H](O)[C@H]3O; COc1cc2ccccc2c c1[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P] (O)(O)=O)[CH](O)[CH]3O; COc2cc1ccccc1cc2 C3C(C(C(COP(=O)(O)OP(O)(=O)OP(O)(O)=O)O3 )O)O |
(1S)-1,4-anhydro-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-1-(3-methoxynaphthalen-2-yl)-D-ribitol |
| 45723 | WCH | 1 | C18 H20 N8 O4 | InChI=1S/C18H20N8O4/c1-2- 20-16(29)13-11(27)12(28)1 7(30-13)26-8-21-10-14(19) 22-18(23-15(10)26)25-24-9 -6-4-3-5-7-9/h3-8,11-13,1 7,27-28H,2H2,1H3,(H,20,29 )(H2,19,22,23)/b25-24+/t1 1-,12+,13-,17+/m0/s1; TWQRPAGBMNXURX-APJVYBOUSA-N |
CCNC(=O)C1C(C(C(O1)n2cnc3c2nc(nc3N)N=Nc4 ccccc4)O)O; CCNC(=O)[C@@H]1[C@H]([C@H]([ C@@H](O1)n2cnc3c2nc(nc3N)/N=N/c4ccccc4)O )O; CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1 O)n2cnc3c(N)nc(N=Nc4ccccc4)nc23; CCNC(=O )[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(N =Nc4ccccc4)nc23 |
(2S,3S,4R,5R)-5-(6-amino-2-((E)-phenyldiazenyl)-9H-purin-9-yl)-N-ethyl-3,4-dihydroxytetrahydrofuran-2-carboxamide |
| 45724 | WCI ZINC000008714338 |
1 | C11 H9 Cl2 N3 O | InChI=1S/C11H9Cl2N3O/c12- 9-3-2-8(6-10(9)13)15-11(1 7)7-16-5-1-4-14-16/h1-6H, 7H2,(H,15,17); OJNBQDXTZKXOOH-UHFFFAOYSA-N |
Clc1ccc(NC(=O)Cn2cccn2)cc1Cl; O=C(Nc1ccc (Cl)c(Cl)c1)Cn1cccn1; c1cnn(c1)CC(=O)Nc2 ccc(c(c2)Cl)Cl |
N-(3,4-dichlorophenyl)-2-(1H-pyrazol-1-yl)acetamide |
| 45725 | WCJ | 2 | C28 H26 F N7 O2 | InChI=1S/C28H26FN7O2/c1-1 5(2)27(37)35-19-8-5-17(6- 9-19)24-22(23-25(30)32-14 -33-26(23)36(24)4)18-7-10 -21(20(29)13-18)38-28-31- 12-11-16(3)34-28/h5-15H,1 -4H3,(H,35,37)(H2,30,32,3 3); YMFWNWAYNXOSLG-UHFFFAOYSA-N |
CC(C)C(=O)Nc1ccc(cc1)c1c(c2c(N)ncnc2n1C) c1ccc(Oc2nc(C)ccn2)c(F)c1; Cc1ccnc(n1)Oc 2ccc(cc2F)c3c4c(ncnc4n(c3c5ccc(cc5)NC(=O )C(C)C)C)N; CC(C)C(=O)Nc1ccc(cc1)c2n(C)c 3ncnc(N)c3c2c4ccc(Oc5nccc(C)n5)c(F)c4 |
N-{4-[(5P)-4-amino-5-{3-fluoro-4-[(4-methylpyrimidin-2-yl)oxy]phenyl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl}-2-methylpropanamide |
| 45726 | WCK CHEMBL482967 ZINC000003950132 |
1 | C18 H20 N6 O S | InChI=1S/C18H20N6OS/c1-12 -16(26-17(19)21-12)15-6-7 -20-18(23-15)22-13-2-4-14 (5-3-13)24-8-10-25-11-9-2 4/h2-7H,8-11H2,1H3,(H2,19 ,21)(H,20,22,23); GPSZYOIFQZPWEJ-UHFFFAOYSA-N |
Cc1nc(N)sc1c1nc(Nc2ccc(cc2)N2CCOCC2)ncc1 ; Cc1nc(N)sc1c2ccnc(Nc3ccc(cc3)N4CCOCC4) n2; Cc1c(sc(n1)N)c2ccnc(n2)Nc3ccc(cc3)N4 CCOCC4 |
(4P)-4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-[4-(morpholin-4-yl)phenyl]pyrimidin-2-amine |
| 45727 | WCM | 0 | C19 H22 N2 O3 | InChI=1S/C19H22N2O3/c1-13 (19(23)24)21(2)18(22)17(2 0)12-14-8-10-16(11-9-14)1 5-6-4-3-5-7-15/h3-11,13,1 7H,12,20H2,1-2H3,(H,23,24 )/t13-,17-/m0/s1; VNVOGAHOYJRAAI-GUYCJALGSA-N |
C[CH](N(C)C(=O)[CH](N)Cc1ccc(cc1)c2ccccc 2)C(O)=O; C[C@H](N(C)C(=O)[C@@H](N)Cc1cc c(cc1)c2ccccc2)C(O)=O; CC(C(=O)O)N(C)C(= O)C(Cc1ccc(cc1)c2ccccc2)N; C[C@@H](C(=O) O)N(C)C(=O)[C@H](Cc1ccc(cc1)c2ccccc2)N; C(C(Cc2ccc(c1ccccc1)cc2)N)(N(C(C)C(O)=O) C)=O |
(2S)-2-amino-3-(biphenyl-4-yl)-N-methyl-N-[(2S)-1-oxopropan-2-yl]propanamide (non-preferred name) |
| 45728 | WCN | 6 | C22 H17 Cl N4 O3 S | InChI=1S/C22H17ClN4O3S/c1 -29-19-5-3-2-4-17(19)16-1 0-11-24-12-18(16)20(28)25 -21-26-27-22(31-21)30-13- 14-6-8-15(23)9-7-14/h2-12 H,13H2,1H3,(H,25,26,28); NKBJFGOHTSTLNB-UHFFFAOYSA-N |
COc1ccccc1c2ccncc2C(=O)Nc3nnc(s3)OCc4ccc (cc4)Cl; COc1ccccc1c1ccncc1C(=O)Nc1nnc(O Cc2ccc(Cl)cc2)s1; COc1ccccc1c2ccncc2C(=O )Nc3sc(OCc4ccc(Cl)cc4)nn3 |
(4P)-N-{5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl}-4-(2-methoxyphenyl)pyridine-3-carboxamide |
| 45729 | WCO | 3 | Co O39 P W11 | InChI=1S/Co.O4P.35O.11W/c ;1-5(2,3)4;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;; GUWWRWSAWASHGN-UHFFFAOYSA-N |
O=[W]1234O[Co]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]%11 2(=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; O=[W]123O[Co]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]%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]123O[Co]456 O[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]%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 |
Co-substituted alpha-Keggin |
| 45730 | WCP | 2 | C26 H26 F N5 O5 | InChI=1S/C26H26FN5O5/c27- 16-10-28-17-2-4-20(34)32- 13-26(35,21(16)22(17)32)1 2-25-7-5-24(6-8-25,14-37- 25)29-9-15-1-3-18-23(30-1 5)31-19(33)11-36-18/h1-4, 10,29,35H,5-9,11-14H2,(H, 30,31,33)/t24-,25-,26-/m0 /s1; XTHQMKOHGLBSON-GSDHBNRESA-N |
c1cc2c(nc1CNC34CCC(CC3)(OC4)C[C@@]5(CN6c 7c5c(cnc7C=CC6=O)F)O)NC(=O)CO2; O[C@]1(C N2C(=O)C=Cc3ncc(F)c1c23)CC45CCC(CC4)(CO5 )NCc6ccc7OCC(=O)Nc7n6; O=C5C=Cc7ncc(c6C( O)(CC21OCC(CC1)(CC2)NCc4nc3NC(=O)COc3cc4 )CN5c67)F; c1cc2c(nc1CNC34CCC(CC3)(OC4)C C5(CN6c7c5c(cnc7C=CC6=O)F)O)NC(=O)CO2; O [C]1(CN2C(=O)C=Cc3ncc(F)c1c23)CC45CCC(CC 4)(CO5)NCc6ccc7OCC(=O)Nc7n6 |
(4R)-3-fluoro-4-hydroxy-4-{[(1r,4R)-4-{[(3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]amino}-2-oxabicyclo[2.2.2]oct-1-yl]methyl}-4,5-dihydro-7H-pyrrolo[3,2,1-de][1,5]naphthyridin-7-one |
| 45731 | WCQ | 3 | C20 H24 N4 O4 | InChI=1S/C20H24N4O4/c1-2- 15-17(18(21)24-20(22)23-1 5)27-10-5-9-26-16-7-4-3-6 -13(16)12-14-8-11-28-19(1 4)25/h3-4,6-7,12H,2,5,8-1 1H2,1H3,(H4,21,22,23,24)/ b14-12+; IYGGQEQHKUVGBG-WYMLVPIESA-N |
CCc1nc(N)nc(N)c1OCCCOc2ccccc2C=C3CCOC3=O ; CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2C=C3CCO C3=O; CCc1nc(N)nc(N)c1OCCCOc2ccccc2\C=C3 /CCOC3=O; CCc1c(c(nc(n1)N)N)OCCCOc2ccccc 2/C=C/3\CCOC3=O |
(3~{E})-3-[[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]methylidene]oxolan-2-one |
| 45732 | WCR ZINC000103560400 |
0 | C13 H15 N3 O5 | InChI=1S/C13H15N3O5/c14-7 -13(21)15-10(12(20)16(13) 6-11(18)19)5-8-1-3-9(17)4 -2-8/h1-5,15,17,21H,6-7,1 4H2,(H,18,19)/b10-5-/t13- /m1/s1; UQGMLEZTYYSNFC-OMPYUXFZSA-N |
O=C(O)CN1C(=O)/C(NC1(O)CN)=C/c2ccc(O)cc2 ; c1cc(ccc1C=C2C(=O)N(C(N2)(CN)O)CC(=O)O )O; NC[C]1(O)NC(=Cc2ccc(O)cc2)C(=O)N1CC( O)=O; NC[C@@]1(O)NC(=C\c2ccc(O)cc2)/C(=O )N1CC(O)=O; c1cc(ccc1/C=C\2/C(=O)N([C@]( N2)(CN)O)CC(=O)O)O |
[(2R,4Z)-2-(aminomethyl)-2-hydroxy-4-(4-hydroxybenzylidene)-5-oxoimidazolidin-1-yl]acetic acid |
| 45733 | WCS CHEMBL4461619 |
2 | C22 H30 N6 O3 S | InChI=1S/C22H30N6O3S/c1-2 7(2)13-6-16-31-19-9-7-18( 8-10-19)20-17-21(26-22(25 -20)32(3,29)30)23-11-4-14 -28-15-5-12-24-28/h5,7-10 ,12,15,17H,4,6,11,13-14,1 6H2,1-3H3,(H,23,25,26); MSIJJXOWLFOYIN-UHFFFAOYSA-N |
CN(C)CCCOc1ccc(cc1)c2cc(nc(n2)S(=O)(=O)C )NCCCn3cccn3; CN(C)CCCOc1ccc(cc1)c2cc(NC CCn3cccn3)nc(n2)[S](C)(=O)=O; c1(ccc(cc1 )OCCCN(C)C)c2nc(S(C)(=O)=O)nc(c2)NCCCn3c ccn3 |
6-{4-[3-(dimethylamino)propoxy]phenyl}-2-(methylsulfonyl)-N-[3-(1H-pyrazol-1-yl)propyl]pyrimidin-4-amine |
| 45734 | WCT ZINC000072288839 |
1 | C9 H11 F3 N2 O3 | InChI=1S/C9H11F3N2O3/c1-5 -4-6(17-14-5)8(16)13-3-2- 7(15)9(10,11)12/h4,7,15H, 2-3H2,1H3,(H,13,16)/t7-/m 0/s1; UFYWGEDIOOTKBU-ZETCQYMHSA-N |
Cc1cc(on1)C(=O)NCCC(C(F)(F)F)O; Cc1cc(on 1)C(=O)NCC[C@@H](C(F)(F)F)O; O=C(NCCC(O) C(F)(F)F)c1cc(C)no1; Cc1cc(on1)C(=O)NCC[ CH](O)C(F)(F)F; Cc1cc(on1)C(=O)NCC[C@H]( O)C(F)(F)F |
3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-1,2-oxazole-5-carboxamide |
| 45735 | WCU CHEMBL2098035 ZINC000020584586 |
1 | C13 H12 N2 O2 | InChI=1S/C13H12N2O2/c14-1 0-3-1-2-4-11(10)15-9-5-6- 12-13(7-9)17-8-16-12/h1-7 ,15H,8,14H2; QMKMDIGODMXIIE-UHFFFAOYSA-N |
c1ccc(c(c1)N)Nc2ccc3c(c2)OCO3; Nc1ccccc1 Nc2ccc3OCOc3c2 |
~{N}2-(1,3-benzodioxol-5-yl)benzene-1,2-diamine |
| 45736 | WCV | 2 | C20 H21 N5 O | InChI=1S/C20H21N5O/c1-2-1 0-21-20-22-11-9-18(24-20) 23-16-8-7-14-4-3-12-25(17 (14)13-16)19(26)15-5-6-15 /h1,7-9,11,13,15H,3-6,10, 12H2,(H2,21,22,23,24); TYUMRZZIYHHWOL-UHFFFAOYSA-N |
c1nc(NCC#C)nc(c1)Nc2cc3c(cc2)CCCN3C(C4CC 4)=O; C#CCNc1nccc(n1)Nc2ccc3c(c2)N(CCC3) C(=O)C4CC4; O=C(C1CC1)N2CCCc3ccc(Nc4ccnc (NCC#C)n4)cc23 |
cyclopropyl[7-({2-[(prop-2-yn-1-yl)amino]pyrimidin-4-yl}amino)-3,4-dihydroquinolin-1(2H)-yl]methanone |
| 45737 | WCW ZINC000035630243 |
5 | C12 H16 N2 O2 | InChI=1S/C12H16N2O2/c13-1 2(11(15)16)6-8-14(9-7-12) 10-4-2-1-3-5-10/h1-5H,6-9 ,13H2,(H,15,16); FPGAOFXYANTSRQ-UHFFFAOYSA-N |
c1ccc(cc1)N2CCC(CC2)(C(=O)O)N; NC1(CCN(C C1)c2ccccc2)C(O)=O |
4-azanyl-1-phenyl-piperidine-4-carboxylic acid |
| 45738 | WCX CHEMBL1615277 ZINC000064744235 |
1 | C29 H29 F3 N4 O3 | InChI=1S/C29H29F3N4O3/c1- 18(22-5-3-4-6-24(22)29(30 ,31)32)38-27-15-19(7-9-23 (27)28(33)37)36-17-34-25- 16-21(8-10-26(25)36)39-20 -11-13-35(2)14-12-20/h3-1 0,15-18,20H,11-14H2,1-2H3 ,(H2,33,37)/t18-/m1/s1; FASALJZFFLCNKM-GOSISDBHSA-N |
C[C@@H](Oc1cc(ccc1C(N)=O)n2cnc3cc(OC4CCN (C)CC4)ccc23)c5ccccc5C(F)(F)F; FC(F)(F)c 1ccccc1C(Oc2c(C(=O)N)ccc(c2)n4c5ccc(OC3C CN(C)CC3)cc5nc4)C; CC(c1ccccc1C(F)(F)F)O c2cc(ccc2C(=O)N)n3cnc4c3ccc(c4)OC5CCN(CC 5)C; C[C@H](c1ccccc1C(F)(F)F)Oc2cc(ccc2C (=O)N)n3cnc4c3ccc(c4)OC5CCN(CC5)C; C[CH] (Oc1cc(ccc1C(N)=O)n2cnc3cc(OC4CCN(C)CC4) ccc23)c5ccccc5C(F)(F)F |
4-{5-[(1-METHYLPIPERIDIN-4-YL)OXY]-1H-BENZIMIDAZOL-1-YL}-2-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}BENZAMIDE |
| 45739 | WCY CHEMBL323669 ZINC000027077513 |
6 | C21 H16 F6 N4 O S2 | InChI=1S/C21H16F6N4OS2/c1 -11(12-6-13(20(22,23)24)8 -14(7-12)21(25,26)27)29-1 9(33)31-16-4-2-15(3-5-16) 30-18(32)17-9-34-10-28-17 /h2-11H,1H3,(H,30,32)(H2, 29,31,33)/t11-/m0/s1; NKTPIWMJHDVAPY-NSHDSACASA-N |
CC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=S)Nc 2ccc(cc2)NC(=O)c3cscn3; C[CH](NC(=S)Nc1c cc(NC(=O)c2cscn2)cc1)c3cc(cc(c3)C(F)(F)F )C(F)(F)F; C[C@@H](c1cc(cc(c1)C(F)(F)F)C (F)(F)F)NC(=S)Nc2ccc(cc2)NC(=O)c3cscn3; C[C@H](NC(=S)Nc1ccc(NC(=O)c2cscn2)cc1)c3 cc(cc(c3)C(F)(F)F)C(F)(F)F; c3nc(C(Nc2cc c(NC(=S)NC(C)c1cc(cc(C(F)(F)F)c1)C(F)(F) F)cc2)=O)cs3 |
N-{4-[({(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}carbamothioyl)amino]phenyl}-1,3-thiazole-4-carboxamide |
| 45740 | WCZ | 1 | C37 H44 Cl2 F N7 O3 | InChI=1S/C37H44Cl2FN7O3/c 1-46-15-17-47(18-16-46)14 -4-13-43-35(48)23-31(19-2 5-7-11-30(40)12-8-25)44-3 7(50)34(21-27-9-10-29(38) 22-32(27)39)45-36(49)33(4 2)20-26-5-2-3-6-28(26)24- 41/h2-3,5-12,22,31,33-34H ,4,13-21,23,42H2,1H3,(H,4 3,48)(H,44,50)(H,45,49)/t 31-,33+,34+/m0/s1; IZNMENYKHLOWEH-HEAIWMBWSA-N |
CN1CCN(CC1)CCCNC(=O)C[C@H](Cc2ccc(cc2)F) NC(=O)[C@@H](Cc3ccc(cc3Cl)Cl)NC(=O)[C@@H ](Cc4ccccc4C#N)N; CN1CCN(CC1)CCCNC(=O)CC (Cc2ccc(cc2)F)NC(=O)C(Cc3ccc(cc3Cl)Cl)NC (=O)C(Cc4ccccc4C#N)N; CN1CCN(CCCNC(=O)C[ CH](Cc2ccc(F)cc2)NC(=O)[CH](Cc3ccc(Cl)cc 3Cl)NC(=O)[CH](N)Cc4ccccc4C#N)CC1; CN1CC N(CCCNC(=O)C[C@H](Cc2ccc(F)cc2)NC(=O)[C@ @H](Cc3ccc(Cl)cc3Cl)NC(=O)[C@H](N)Cc4ccc cc4C#N)CC1; N#Cc1ccccc1CC(N)C(=O)NC(Cc1c cc(Cl)cc1Cl)C(=O)NC(Cc1ccc(F)cc1)CC(=O)N CCCN1CCN(C)CC1 |
2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-{[3-(4-methylpiperazin-1-yl)propyl]amino}-4-oxobutan-2-yl]-D-phenylalaninamide |
| 45741 | WD0 | 1 | C11 H16 N2 O2 S | InChI=1S/C11H16N2O2S/c1-1 5-5-4-12-11(14)8-2-3-9-10 (6-8)16-7-13-9/h2-3,6,8-9 ,13H,4-5,7H2,1H3,(H,12,14 )/t8-,9+/m1/s1; BQJVJHSWHVKPQG-BDAKNGLRSA-N |
COCCNC(=O)C1C=CC2NCSC2=C1; COCCNC(=O)C1C =CC2C(=C1)SCN2; COCCNC(=O)[CH]1C=C[CH]2N CSC2=C1; COCCNC(=O)[C@@H]1C=C[C@@H]2NCSC 2=C1 |
(3aS,6R)-N-(2-methoxyethyl)-2,3,3a,6-tetrahydro-1,3-benzothiazole-6-carboxamide |
| 45742 | WD1 | 0 | C9 H18 F N O2 | InChI=1S/C9H18FNO2/c10-8- 3-1-2-7(4-8)5-11-6-9(12)1 3/h7-9,11-13H,1-6H2/t7-,8 -/m0/s1; AGMOOCMFAMSOEN-YUMQZZPRSA-N |
OC(O)CNC[CH]1CCC[CH](F)C1; OC(O)CNC[C@H] 1CCC[C@H](F)C1; C1C[C@@H](C[C@H](C1)F)CN CC(O)O; C1CC(CC(C1)F)CNCC(O)O; OC(O)CNCC 1CC(CCC1)F |
2-({[(1S,3S)-3-fluorocyclohexyl]methyl}amino)ethane-1,1-diol |
| 45743 | WD2 CHEMBL2335156 ZINC000020286831 |
4 | C10 H12 F3 N3 | InChI=1S/C10H12F3N3/c11-1 0(12,13)8-1-2-15-9(7-8)16 -5-3-14-4-6-16/h1-2,7,14H ,3-6H2; GRKRSFCFKGOSNB-UHFFFAOYSA-N |
c1cnc(cc1C(F)(F)F)N2CCNCC2; FC(F)(F)c1cc nc(c1)N2CCNCC2 |
1-[4-(trifluoromethyl)pyridin-2-yl]piperazine |
| 45744 | WD3 | 1 | C25 H19 Cl F N3 O3 | InChI=1S/C25H19ClFN3O3/c2 6-18-6-8-21(28-14-16-2-1- 3-19(27)10-16)17(12-18)13 -23-29-22-11-15(5-9-24(31 )32)4-7-20(22)25(33)30-23 /h1-12,28H,13-14H2,(H,31, 32)(H,29,30,33)/b9-5+; GAOVVHYYICHQJM-WEVVVXLNSA-N |
c1cc(cc(c1)F)CNc2ccc(cc2CC3=Nc4cc(ccc4C( =O)N3)C=CC(=O)O)Cl; OC(=O)C=Cc1ccc2C(=O) NC(=Nc2c1)Cc3cc(Cl)ccc3NCc4cccc(F)c4; OC (=O)/C=C/c1ccc2C(=O)NC(=Nc2c1)Cc3cc(Cl)c cc3NCc4cccc(F)c4 |
3-[2-[[5-chloranyl-2-[(3-fluorophenyl)methylamino]phenyl]methyl]-4-oxidanylidene-3~{H}-quinazolin-7-yl]prop-2-enoic acid |
| 45745 | WD4 ZINC000082164180 |
1 | C6 H10 N2 O | InChI=1S/C6H10N2O/c9-6-7- 3-4-8(6)5-1-2-5/h5H,1-4H2 ,(H,7,9); GWIBJFQSKXTOLP-UHFFFAOYSA-N |
C1CC1N2CCNC2=O; O=C1NCCN1C1CC1; O=C1NCCN 1C2CC2 |
1-cyclopropylimidazolidin-2-one |
| 45746 | WD5 CHEMBL3298755 ZINC000000132448 |
8 | C11 H14 Cl N O | InChI=1S/C11H14ClNO/c12-1 0-3-1-9(2-4-10)11(14)5-7- 13-8-6-11/h1-4,13-14H,5-8 H2; LZAYOZUFUAMFLD-UHFFFAOYSA-N |
c1cc(ccc1C2(CCNCC2)O)Cl; OC1(CCNCC1)c2cc c(Cl)cc2 |
4-(4-chlorophenyl)piperidin-4-ol |
| 45747 | WD6 | 1 | C32 H30 Cl2 F N5 O3 | InChI=1S/C32H30Cl2FN5O3/c 1-2-13-38-30(41)18-26(14- 20-7-11-25(35)12-8-20)39- 32(43)29(16-22-9-10-24(33 )17-27(22)34)40-31(42)28( 37)15-21-5-3-4-6-23(21)19 -36/h1,3-12,17,26,28-29H, 13-16,18,37H2,(H,38,41)(H ,39,43)(H,40,42)/t26-,28+ ,29+/m0/s1; MOLWDJQRPLMKDR-WIIGKZCBSA-N |
Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N) C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCC#C; N[CH]( Cc1ccccc1C#N)C(=O)N[CH](Cc2ccc(Cl)cc2Cl) C(=O)N[CH](CC(=O)NCC#C)Cc3ccc(F)cc3; N[C @H](Cc1ccccc1C#N)C(=O)N[C@H](Cc2ccc(Cl)c c2Cl)C(=O)N[C@H](CC(=O)NCC#C)Cc3ccc(F)cc 3; C#CCNC(=O)C[C@H](Cc1ccc(cc1)F)NC(=O)[ C@@H](Cc2ccc(cc2Cl)Cl)NC(=O)[C@@H](Cc3cc ccc3C#N)N; C#CCNC(=O)CC(Cc1ccc(cc1)F)NC( =O)C(Cc2ccc(cc2Cl)Cl)NC(=O)C(Cc3ccccc3C# N)N |
2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-oxo-4-[(prop-2-yn-1-yl)amino]butan-2-yl}-D-phenylalaninamide |
| 45748 | WD7 | 1 | C11 H16 N6 O4 S2 | InChI=1S/C11H16N6O4S2/c1- 15-8-7(9(22)16(2)11(15)19 )17(6-13-8)5-4-12-10(18)1 4-23(3,20)21/h6H,4-5H2,1- 3H3,(H2,12,14,18); CEDCEGLXBVDTJP-UHFFFAOYSA-N |
CN1C(=O)N(C)c2ncn(CCNC(=O)N[S](C)(=O)=O) c2C1=S; CN1c2c(n(cn2)CCNC(=O)NS(=O)(=O)C )C(=S)N(C1=O)C; c12C(N(C)C(=O)N(C)c1ncn2 CCNC(NS(C)(=O)=O)=O)=S |
N-{[2-(1,3-dimethyl-2-oxo-6-sulfanylidene-1,2,3,6-tetrahydro-7H-purin-7-yl)ethyl]carbamoyl}methanesulfonamide |
| 45749 | WD8 ZINC000047951765 |
2 | C11 H15 N O3 S | InChI=1S/C11H15NO3S/c1-8( 2)12(6-10(13)15-3)11(14)9 -4-5-16-7-9/h4-5,7-8H,6H2 ,1-3H3; AEHZWZVCFANNEB-UHFFFAOYSA-N |
O=C(N(CC(=O)OC)C(C)C)c1ccsc1; COC(=O)CN( C(C)C)C(=O)c1cscc1; CC(C)N(CC(=O)OC)C(=O )c1ccsc1 |
methyl N-(propan-2-yl)-N-(thiophene-3-carbonyl)glycinate |
| 45750 | WD9 CHEMBL4644572 ZINC000214266418 |
1 | C23 H28 N8 O | InChI=1S/C23H28N8O/c1-16( 2)19-15-27-31-21(19)28-23 (32-18-8-5-10-24-14-18)29 -22(31)25-13-17-7-3-4-9-2 0(17)30-12-6-11-26-30/h3- 4,6-7,9,11-12,15-16,18,24 H,5,8,10,13-14H2,1-2H3,(H ,25,28,29)/t18-/m0/s1; LSGRZENCFIIHNV-SFHVURJKSA-N |
CC(C)c1cnn2c(NCc3ccccc3n4cccn4)nc(O[CH]5 CCCNC5)nc12; CC(C)c1cnn2c(NCc3ccccc3n4cc cn4)nc(O[C@H]5CCCNC5)nc12; CC(C)c1cnn2c1 nc(nc2NCc3ccccc3n4cccn4)O[C@H]5CCCNC5; C C(C)c1cnn2c1nc(nc2NCc3ccccc3n4cccn4)OC5C CCNC5 |
2-[(3S)-piperidin-3-yl]oxy-8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine |
| 45751 | WDA | 1 | C19 H18 N6 O5 | InChI=1S/C19H18N6O5/c1-23 -14-13(17(28)24(2)19(23)3 0)25(9-20-14)8-11-5-3-10( 4-6-11)7-12-15(26)21-18(2 9)22-16(12)27/h3-6,9,12H, 7-8H2,1-2H3,(H2,21,22,26, 27,29); LTIPFOPSFABABS-UHFFFAOYSA-N |
CN1C(=O)N(C)c2ncn(Cc3ccc(CC4C(=O)NC(=O)N C4=O)cc3)c2C1=O; C(n2cnc1N(C(=O)N(C(c12) =O)C)C)c3ccc(cc3)CC4C(NC(=O)NC4=O)=O; CN 1c2c(n(cn2)Cc3ccc(cc3)CC4C(=O)NC(=O)NC4= O)C(=O)N(C1=O)C |
5-({4-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)methyl]phenyl}methyl)pyrimidine-2,4,6(1H,3H,5H)-trione |
| 45752 | WDB | 1 | C18 H13 Cl N2 O3 | InChI=1S/C18H13ClN2O3/c19 -13-3-1-2-12(8-13)10-16-2 0-15-9-11(5-7-17(22)23)4- 6-14(15)18(24)21-16/h1-9H ,10H2,(H,22,23)(H,20,21,2 4)/b7-5+; KEGRPGVWIWPWFS-FNORWQNLSA-N |
c1cc(cc(c1)Cl)CC2=Nc3cc(ccc3C(=O)N2)C=CC (=O)O; OC(=O)C=Cc1ccc2C(=O)NC(=Nc2c1)Cc3 cccc(Cl)c3; OC(=O)/C=C/c1ccc2C(=O)NC(=Nc 2c1)Cc3cccc(Cl)c3; c1cc(cc(c1)Cl)CC2=Nc3 cc(ccc3C(=O)N2)/C=C/C(=O)O |
(~{E})-3-[2-[(3-chlorophenyl)methyl]-4-oxidanylidene-3~{H}-quinazolin-7-yl]prop-2-enoic acid |
| 45753 | WDC ZINC000037899149 |
2 | C10 H15 Cl N2 O | InChI=1S/C10H15ClN2O/c1-1 3(4-5-14)7-8-6-9(12)2-3-1 0(8)11/h2-3,6,14H,4-5,7,1 2H2,1H3; IYAVXYPOCJIRMT-UHFFFAOYSA-N |
CN(CCO)Cc1cc(N)ccc1Cl; CN(CCO)Cc1cc(ccc1 Cl)N; Clc1ccc(N)cc1CN(C)CCO |
2-{[(5-amino-2-chlorophenyl)methyl](methyl)amino}ethan-1-ol |
| 45754 | WDD ZINC000019815306 |
1 | C13 H20 N6 O3 | InChI=1S/C13H20N6O3/c1-17 -10-9(11(20)18(2)13(17)21 )15-12(16-10)14-3-4-19-5- 7-22-8-6-19/h3-8H2,1-2H3, (H2,14,15,16); BAASUQZVWLHLKR-UHFFFAOYSA-N |
CN1C(=O)N(C)c2nc(NCCN3CCOCC3)[nH]c2C1=O; CN1c2c([nH]c(n2)NCCN3CCOCC3)C(=O)N(C1=O )C; C(Nc1nc2c(n1)C(=O)N(C)C(N2C)=O)CN3CC OCC3 |
1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]amino}-3,7-dihydro-1H-purine-2,6-dione |
| 45755 | WDE | 1 | C18 H16 N2 O3 S | InChI=1S/C18H16N2O3S/c21- 15(22)10-11-24-18(19-12-6 -2-1-3-7-12)16-13-8-4-5-9 -14(13)20-17(16)23/h1-9,1 9H,10-11H2,(H,20,23)(H,21 ,22)/b18-16+; VLBFEZPJDMZRDQ-FBMGVBCBSA-N |
c1ccc(cc1)N/C(=C\2/c3ccccc3NC2=O)/SCCC(= O)O; OC(=O)CCSC(\Nc1ccccc1)=C/2C(=O)Nc3c cccc/23; c1ccc(cc1)NC(=C2c3ccccc3NC2=O)S CCC(=O)O; OC(=O)CCSC(Nc1ccccc1)=C2C(=O)N c3ccccc23; O=C(O)CCSC(\Nc1ccccc1)=C1/c2c cccc2NC1=O |
3-{[(E)-anilino(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]sulfanyl}propanoic acid |
| 45756 | WDF | 1 | C35 H39 Cl3 F N5 O3 | InChI=1S/C35H39Cl3FN5O3/c 1-44(2)16-6-5-15-41-33(45 )21-29(17-23-9-13-28(39)1 4-10-23)42-35(47)32(19-25 -11-12-27(36)20-30(25)37) 43-34(46)31(38)18-24-7-3- 4-8-26(24)22-40/h3-4,7-14 ,20,29,31-32H,5-6,15-19,2 1H2,1-2H3,(H,41,45)(H,42, 47)(H,43,46)/t29-,31+,32+ /m0/s1; MNUPUCOFSLSMLT-JIZBBPSKSA-N |
CN(C)CCCCNC(=O)C[CH](Cc1ccc(F)cc1)NC(=O) [CH](Cc2ccc(Cl)cc2Cl)NC(=O)[CH](Cl)Cc3cc ccc3C#N; Clc1cc(Cl)ccc1CC(NC(=O)C(Cl)Cc1 ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCC CCN(C)C; CN(C)CCCCNC(=O)CC(Cc1ccc(cc1)F) NC(=O)C(Cc2ccc(cc2Cl)Cl)NC(=O)C(Cc3ccccc 3C#N)Cl; CN(C)CCCCNC(=O)C[C@H](Cc1ccc(cc 1)F)NC(=O)[C@@H](Cc2ccc(cc2Cl)Cl)NC(=O)[ C@@H](Cc3ccccc3C#N)Cl; CN(C)CCCCNC(=O)C[ C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](Cc2ccc(Cl )cc2Cl)NC(=O)[C@H](Cl)Cc3ccccc3C#N |
2,4-dichloro-Nalpha-[(2R)-2-chloro-3-(2-cyanophenyl)propanoyl]-N-[(2S)-4-{[4-(dimethylamino)butyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide |
| 45757 | WDG | 1 | C15 H21 N5 O4 S | InChI=1S/C15H21N5O4S/c1-1 8-11-10(12(21)19(2)15(18) 24)16-14(17-11)25-8-7-20- 5-3-9(4-6-20)13(22)23/h9H ,3-8H2,1-2H3,(H,16,17)(H, 22,23); SRBZGKUKUDZIDS-UHFFFAOYSA-N |
C(CN1CCC(C(O)=O)CC1)Sc3nc2c(C(N(C)C(N2C) =O)=O)n3; CN1C(=O)N(C)c2nc([nH]c2C1=O)SC CN3CCC(CC3)C(O)=O; CN1c2c([nH]c(n2)SCCN3 CCC(CC3)C(=O)O)C(=O)N(C1=O)C |
1-{2-[(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]ethyl}piperidine-4-carboxylic acid |
| 45758 | WDH ZINC000084482835 |
1 | C11 H18 N4 O | InChI=1S/C11H18N4O/c1-4-1 2-11(16)8-15(5-2)10-6-7-1 3-9(3)14-10/h6-7H,4-5,8H2 ,1-3H3,(H,12,16); WLGVAJHCCALAOC-UHFFFAOYSA-N |
Cc1nc(ccn1)N(CC(=O)NCC)CC; CCNC(=O)CN(CC )c1ccnc(n1)C; CCNC(=O)CN(CC)c1ccnc(C)n1 |
N,N~2~-diethyl-N~2~-(2-methylpyrimidin-4-yl)glycinamide |
| 45759 | WDI ZINC000002577504 |
1 | C13 H11 F3 O2 | InChI=1S/C13H11F3O2/c14-1 3(15,16)10-3-1-8(2-4-10)9 -5-11(17)7-12(18)6-9/h1-4 ,7,9,17H,5-6H2/t9-/m0/s1; GBQFDYLJNZTZOS-VIFPVBQESA-N |
FC(F)(F)c1ccc(cc1)C1CC(O)=CC(=O)C1; c1cc (ccc1C2CC(=CC(=O)C2)O)C(F)(F)F; c1cc(ccc 1[C@H]2CC(=CC(=O)C2)O)C(F)(F)F; OC1=CC(= O)C[C@H](C1)c2ccc(cc2)C(F)(F)F; OC1=CC(= O)C[CH](C1)c2ccc(cc2)C(F)(F)F |
(1S)-5-hydroxy-4'-(trifluoromethyl)-1,6-dihydro[1,1'-biphenyl]-3(2H)-one |
| 45760 | WDJ | 1 | C13 H19 N5 O4 S2 | InChI=1S/C13H19N5O4S2/c1- 16-10-9(11(19)17(2)13(16) 20)14-12(15-10)23-6-3-18- 4-7-24(21,22)8-5-18/h3-8H 2,1-2H3,(H,14,15); YPZHYYKYMSTZFD-UHFFFAOYSA-N |
CN1C(=O)N(C)c2nc([nH]c2C1=O)SCCN3CC[S](= O)(=O)CC3; C3(N(C(c2nc(SCCN1CCS(CC1)(=O) =O)nc2N3C)=O)C)=O; CN1c2c([nH]c(n2)SCCN3 CCS(=O)(=O)CC3)C(=O)N(C1=O)C |
8-{[2-(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)ethyl]sulfanyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione |
| 45761 | WDK | 1 | C34 H39 Cl2 F N6 O3 | InChI=1S/C34H39Cl2FN6O3/c 1-43(2)15-5-14-40-32(44)2 0-28(16-22-8-12-27(37)13- 9-22)41-34(46)31(18-24-10 -11-26(35)19-29(24)36)42- 33(45)30(39)17-23-6-3-4-7 -25(23)21-38/h3-4,6-13,19 ,28,30-31H,5,14-18,20,39H 2,1-2H3,(H,40,44)(H,41,46 )(H,42,45)/t28-,30+,31+/m 0/s1; TYVGHVUYGAWXBC-FAOMPSFFSA-N |
CN(C)CCCNC(=O)CC(Cc1ccc(cc1)F)NC(=O)C(Cc 2ccc(cc2Cl)Cl)NC(=O)C(Cc3ccccc3C#N)N; CN (C)CCCNC(=O)C[C@H](Cc1ccc(F)cc1)NC(=O)[C @@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C@H](N)Cc3cc ccc3C#N; CN(C)CCCNC(=O)C[CH](Cc1ccc(F)cc 1)NC(=O)[CH](Cc2ccc(Cl)cc2Cl)NC(=O)[CH]( N)Cc3ccccc3C#N; Clc1cc(Cl)ccc1CC(NC(=O)C (N)Cc1ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC( =O)NCCCN(C)C; CN(C)CCCNC(=O)C[C@H](Cc1cc c(cc1)F)NC(=O)[C@@H](Cc2ccc(cc2Cl)Cl)NC( =O)[C@@H](Cc3ccccc3C#N)N |
2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[3-(dimethylamino)propyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide |
| 45762 | WDL CHEMBL243087 ZINC000018044615 |
6 | C3 H3 N3 O3 | InChI=1S/C3H3N3O3/c7-1-4- 2(8)6-3(9)5-1/h(H3,4,5,6, 7,8,9); ZFSLODLOARCGLH-UHFFFAOYSA-N |
c1(nc(nc(n1)O)O)O; Oc1nc(O)nc(O)n1 | 1,3,5-triazine-2,4,6-triol; Cyanuric Acid |
| 45763 | WDM | 1 | C13 H17 N5 O3 S2 | InChI=1S/C13H17N5O3S2/c1- 16-10-9(11(22)17(2)13(16) 20)14-12(15-10)23-7-8(19) 18-3-5-21-6-4-18/h3-7H2,1 -2H3,(H,14,15); KRPVEFPMIUNCJW-UHFFFAOYSA-N |
CN1c2c([nH]c(n2)SCC(=O)N3CCOCC3)C(=S)N(C 1=O)C; CN1C(=O)N(C)c2nc([nH]c2C1=S)SCC(= O)N3CCOCC3; C(CSc2nc1N(C(=O)N(C)C(c1n2)= S)C)(N3CCOCC3)=O |
1,3-dimethyl-8-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-6-sulfanylidene-1,3,6,7-tetrahydro-2H-purin-2-one |
| 45764 | WDN ZINC000035163294 |
1 | C9 H11 N O3 S | InChI=1S/C9H11NO3S/c1-10( 5-8(11)13-2)9(12)7-3-4-14 -6-7/h3-4,6H,5H2,1-2H3; DGJIUWOYENJXFN-UHFFFAOYSA-N |
COC(=O)CN(C)C(=O)c1cscc1; CN(CC(=O)OC)C( =O)c1ccsc1 |
methyl N-methyl-N-(thiophene-3-carbonyl)glycinate |
| 45765 | WDO | 1 | C12 H10 Cl O3 S | InChI=1S/C12H10ClO3S/c13- 9-1-3-10(4-2-9)16-11-5-7- 12(8-6-11)17(14)15/h1-8,1 4-15H/q+1; MQBYOBGLLNZOMZ-UHFFFAOYSA-N |
Clc1ccc(Oc2ccc(cc2)[S+](O)O)cc1; c1cc(cc c1Oc2ccc(cc2)Cl)[S+](O)O; O[S+](O)c1ccc( Oc2ccc(Cl)cc2)cc1 |
1-[bis(oxidanyl)-$l^{3}-sulfanyl]-4-(4-chloranylphenoxy)benzene |
| 45766 | WDP | 1 | C61 H102 N4 O20 S | InChI=1S/C61H102N4O20S/c1 -32(2)25-45(66)81-51-39(9 )50(34(4)30-77-58-54(75-1 8)53(74-17)47(67)42(12)80 -58)83-56(70)41(11)52(82- 46-26-35(5)65(16)29-37(7) 78-46)38(8)49(84-57-48(68 )44(64-76-19)27-36(6)79-5 7)33(3)28-61(15,55(69)40( 51)10)85-59(71)63-60(13,1 4)31-62-86(72,73)43-23-21 -20-22-24-43/h20-24,32-42 ,46-54,57-58,62,67-68H,25 -31H2,1-19H3,(H,63,71)/b6 4-44+/t33-,34-,35+,36+,37 -,38+,39-,40+,41+,42+,46- ,47+,48+,49-,50+,51+,52-, 53+,54+,57-,58+,61-/m0/s1; IXJRUHKGLMWLLP-XMRFQGNKSA-N |
CON=C1C[CH](C)O[CH](O[CH]2[CH](C)C[C](C) (OC(=O)NC(C)(C)CN[S](=O)(=O)c3ccccc3)C(= O)[CH](C)[CH](OC(=O)CC(C)C)[CH](C)[CH](O C(=O)[CH](C)[CH](O[CH]4C[CH](C)N(C)C[CH] (C)O4)[CH]2C)[CH](C)CO[CH]5O[CH](C)[CH]( O)[CH](OC)[CH]5OC)[CH]1O; CO\N=C1/C[C@@H ](C)O[C@@H](O[C@H]2[C@@H](C)C[C@](C)(OC( =O)NC(C)(C)CN[S](=O)(=O)c3ccccc3)C(=O)[C @H](C)[C@H](OC(=O)CC(C)C)[C@@H](C)[C@H]( OC(=O)[C@H](C)[C@@H](O[C@H]4C[C@@H](C)N( C)C[C@H](C)O4)[C@@H]2C)[C@@H](C)CO[C@@H] 5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5OC)[C @@H]1O; CC1CC(OC(CN1C)C)OC2C(C(C(CC(C(=O )C(C(C(C(OC(=O)C2C)C(C)COC3C(C(C(C(O3)C) O)OC)OC)C)OC(=O)CC(C)C)C)(C)OC(=O)NC(C)( C)CNS(=O)(=O)c4ccccc4)C)OC5C(C(=NOC)CC(O 5)C)O)C; C[C@@H]1C[C@@H](O[C@H](CN1C)C)O [C@H]2[C@@H]([C@H]([C@H](C[C@](C(=O)[C@@ H]([C@@H]([C@H]([C@H](OC(=O)[C@@H]2C)[C@ @H](C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H] (O3)C)O)OC)OC)C)OC(=O)CC(C)C)C)(C)OC(=O) NC(C)(C)CNS(=O)(=O)c4ccccc4)C)O[C@H]5[C@ @H](C(=NOC)C[C@H](O5)C)O)C; CC3C(OC1C(C( /CC(C)O1)=N/OC)O)C(C(C(C(=O)OC(C(C(C(C(C (C)(OC(=O)NC(C)(CNS(c2ccccc2)(=O)=O)C)C3 )=O)C)OC(=O)CC(C)C)C)C(C)COC4C(C(C(C(C)O 4)O)OC)OC)C)OC5OC(CN(C(C5)C)C)C)C |
Sequanamycin 9 |
| 45767 | WDQ | 1 | C37 H37 Cl2 F N6 O3 | InChI=1S/C37H37Cl2FN6O3/c 38-29-12-11-27(32(39)20-2 9)19-34(46-36(48)33(42)18 -26-7-1-2-8-28(26)22-41)3 7(49)45-31(17-24-9-13-30( 40)14-10-24)21-35(47)44-1 6-4-6-25-5-3-15-43-23-25/ h1-3,5,7-15,20,23,31,33-3 4H,4,6,16-19,21,42H2,(H,4 4,47)(H,45,49)(H,46,48)/t 31-,33+,34+/m0/s1; NFTGBANRPYFIJR-HEAIWMBWSA-N |
N[CH](Cc1ccccc1C#N)C(=O)N[CH](Cc2ccc(Cl) cc2Cl)C(=O)N[CH](CC(=O)NCCCc3cccnc3)Cc4c cc(F)cc4; c1ccc(c(c1)C[C@H](C(=O)N[C@H]( Cc2ccc(cc2Cl)Cl)C(=O)N[C@@H](Cc3ccc(cc3) F)CC(=O)NCCCc4cccnc4)N)C#N; N[C@H](Cc1cc ccc1C#N)C(=O)N[C@H](Cc2ccc(Cl)cc2Cl)C(=O )N[C@H](CC(=O)NCCCc3cccnc3)Cc4ccc(F)cc4; N#Cc1ccccc1CC(N)C(=O)NC(Cc1ccc(Cl)cc1Cl )C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCCc1cccnc1 ; c1ccc(c(c1)CC(C(=O)NC(Cc2ccc(cc2Cl)Cl) C(=O)NC(Cc3ccc(cc3)F)CC(=O)NCCCc4cccnc4) N)C#N |
2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-oxo-4-{[3-(pyridin-3-yl)propyl]amino}butan-2-yl]-D-phenylalaninamide |
| 45768 | WDR ZINC000098209576 |
1 | C16 H19 N3 O4 | InChI=1S/C16H19N3O4/c1-9- 14(10(2)23-18-9)11-4-5-13 -12(8-11)15(22-7-6-20)19( 3)16(21)17-13/h4-5,8,15,2 0H,6-7H2,1-3H3,(H,17,21)/ t15-/m0/s1; PRJSSNHOEZPGMA-HNNXBMFYSA-N |
Cc1c(c(on1)C)c2ccc3c(c2)[C@@H](N(C(=O)N3 )C)OCCO; Cc1c(c(on1)C)c2ccc3c(c2)C(N(C(= O)N3)C)OCCO; O=C3Nc2c(cc(c1c(onc1C)C)cc2 )C(OCCO)N3C; CN1[CH](OCCO)c2cc(ccc2NC1=O )c3c(C)onc3C; CN1[C@@H](OCCO)c2cc(ccc2NC 1=O)c3c(C)onc3C |
(4S)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-hydroxyethoxy)-3-methyl-3,4-dihydroquinazolin-2(1H)-one |
| 45769 | WDS ZINC000010274365 |
1 | C24 H28 N4 O2 S | InChI=1S/C24H28N4O2S/c1-2 -3-6-15-28-23(30)20-11-10 -18(22(29)27-13-7-8-14-27 )16-21(20)26-24(28)31-17- 19-9-4-5-12-25-19/h4-5,9- 12,16H,2-3,6-8,13-15,17H2 ,1H3; DSTQURGOCGYFAN-UHFFFAOYSA-N |
CCCCCN1C(=O)c2ccc(cc2N=C1SCc3ccccn3)C(=O )N4CCCC4; O=C(c2cc3N=C(SCc1ncccc1)N(C(=O )c3cc2)CCCCC)N4CCCC4 |
3-pentyl-2-[(pyridin-2-ylmethyl)sulfanyl]-7-(pyrrolidin-1-ylcarbonyl)quinazolin-4(3H)-one |
| 45770 | WDT ZINC000000091871 |
1 | C12 H9 N O5 S | InChI=1S/C12H9NO5S/c14-12 -8-10(6-7-11(12)13(15)16) 19(17,18)9-4-2-1-3-5-9/h1 -8,14H; MPJBDZGASMKZSN-UHFFFAOYSA-N |
Oc1cc(ccc1[N+]([O-])=O)[S](=O)(=O)c2cccc c2; c1ccc(cc1)S(=O)(=O)c2ccc(c(c2)O)[N+] (=O)[O-]; O=S(=O)(c1ccccc1)c2cc(O)c([N+] ([O-])=O)cc2 |
2-nitro-5-(phenylsulfonyl)phenol |
| 45771 | WDU CHEMBL1342833 ZINC000004631372 |
1 | C11 H8 Cl2 N4 O3 | InChI=1S/C11H8Cl2N4O3/c12 -7-3-1-6(2-4-7)5-14-11(18 )9-8(13)10(16-15-9)17(19) 20/h1-4H,5H2,(H,14,18)(H, 15,16); APWLSOMMVQHYQM-UHFFFAOYSA-N |
c1cc(ccc1CNC(=O)c2c(c([nH]n2)[N+](=O)[O- ])Cl)Cl; Clc2c([N+]([O-])=O)nnc2C(=O)NCc 1ccc(Cl)cc1; [O-][N+](=O)c1[nH]nc(C(=O)N Cc2ccc(Cl)cc2)c1Cl |
4-chloro-N-(4-chlorobenzyl)-5-nitro-1H-pyrazole-3-carboxamide |
| 45772 | WDV ZINC000004980560 |
2 | C18 H18 F3 N3 O3 | InChI=1S/C18H18F3N3O3/c19 -18(20,21)14-2-1-3-15(11- 14)23-8-6-22(7-9-23)12-13 -10-16(24(26)27)4-5-17(13 )25/h1-5,10-11,25H,6-9,12 H2; NZPUDXBEGUWKPV-UHFFFAOYSA-N |
FC(F)(F)c3cc(N2CCN(Cc1c(O)ccc([N+]([O-]) =O)c1)CC2)ccc3; Oc1ccc(cc1CN2CCN(CC2)c3c ccc(c3)C(F)(F)F)[N+]([O-])=O; c1cc(cc(c1 )N2CCN(CC2)Cc3cc(ccc3O)[N+](=O)[O-])C(F) (F)F |
4-nitro-2-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)phenol |
| 45773 | WDW CHEMBL2413862 ZINC000096282478 |
2 | C15 H16 N2 O | InChI=1S/C15H16N2O/c1-11- 5-6-13-12(9-11)10-14(16-1 3)15(18)17-7-3-2-4-8-17/h 2-3,5-6,9-10,16H,4,7-8H2, 1H3; QRPYFEVBXZYSAL-UHFFFAOYSA-N |
Cc1ccc2[nH]c(cc2c1)C(=O)N3CCC=CC3; O=C(c 2cc1cc(ccc1n2)C)N3CC=CCC3; Cc1ccc2c(c1)c c([nH]2)C(=O)N3CCC=CC3 |
3,6-dihydropyridin-1(2H)-yl(5-methyl-1H-indol-2-yl)methanone |
| 45774 | WDX CHEMBL2413863 |
2 | C17 H22 N2 O2 | InChI=1S/C17H22N2O2/c1-12 -2-3-15-14(10-12)11-16(18 -15)17(21)19-7-4-13(5-8-1 9)6-9-20/h2-3,10-11,13,18 ,20H,4-9H2,1H3; HBSLSZOJAXYBQI-UHFFFAOYSA-N |
O=C(c2cc1cc(ccc1n2)C)N3CCC(CCO)CC3; Cc1c cc2[nH]c(cc2c1)C(=O)N3CCC(CCO)CC3; Cc1cc c2c(c1)cc([nH]2)C(=O)N3CCC(CC3)CCO |
[4-(2-hydroxyethyl)piperidin-1-yl](5-methyl-1H-indol-2-yl)methanone |
| 45775 | WDY ZINC000024891174 |
1 | C17 H13 N5 O | InChI=1S/C17H13N5O/c23-17 (14-6-2-4-12-10-19-22-16( 12)14)20-13-5-1-3-11(9-13 )15-7-8-18-21-15/h1-10H,( H,18,21)(H,19,22)(H,20,23 ); HELOGTPQLUDSEC-UHFFFAOYSA-N |
O=C(Nc1cccc(c1)c2cc[nH]n2)c3cccc4cn[nH]c 34; n4ccc(c3cccc(NC(c1c2nncc2ccc1)=O)c3) n4; c1cc(cc(c1)NC(=O)c2cccc3c2[nH]nc3)c4 cc[nH]n4 |
N-[3-(1H-pyrazol-3-yl)phenyl]-1H-indazole-7-carboxamide |
| 45776 | WDZ ZINC000078403839 |
1 | C9 H14 N4 O2 | InChI=1S/C9H14N4O2/c1-15- 8(14)6-13-9(10-11-12-13)7 -4-2-3-5-7/h7H,2-6H2,1H3; WCYQRJAOQBHETC-UHFFFAOYSA-N |
COC(=O)Cn1nnnc1C2CCCC2; COC(=O)Cn1c(nnn1 )C2CCCC2; COC(=O)Cn1nnnc1C1CCCC1 |
methyl (5-cyclopentyl-1H-tetrazol-1-yl)acetate |
| 45777 | WE0 | 2 | C28 H35 N3 O7 | InChI=1S/C28H35N3O7/c1-16 (2)23(30-25(35)19-8-7-17- 5-3-4-6-18(17)13-19)27(37 )31-21-9-11-28(38,12-10-2 1)24(31)26(36)29-20(15-32 )14-22(33)34/h3-8,13,16,2 0-21,23-24,32,38H,9-12,14 -15H2,1-2H3,(H,29,36)(H,3 0,35)(H,33,34)/t20-,21-,2 3-,24+,28-/m0/s1; UFOBHSQYOCPSRI-ACWQFCSSSA-N |
CC(C)C(C(=O)N1C2CCC(C1C(=O)NC(CC(=O)O)CO )(CC2)O)NC(=O)c3ccc4ccccc4c3; CC(C)[C@H] (NC(=O)c1ccc2ccccc2c1)C(=O)N3C4CCC(O)(CC 4)[C@H]3C(=O)N[C@H](CO)CC(O)=O; CC(C)[C@ @H](C(=O)N1[C@@H](C2(CCC1CC2)O)C(=O)N[C@ @H](CC(=O)O)CO)NC(=O)c3ccc4ccccc4c3; CC( C)[CH](NC(=O)c1ccc2ccccc2c1)C(=O)N3C4CCC (O)(CC4)[CH]3C(=O)N[CH](CO)CC(O)=O |
(3~{S})-3-[[(3~{S})-2-[(2~{S})-3-methyl-2-(naphthalen-2-ylcarbonylamino)butanoyl]-4-oxidanyl-2-azabicyclo[2.2.2]octan-3-yl]carbonylamino]-4-oxidanyl-butanoic acid |
| 45778 | WE1 ZINC000058438409 |
1 | C20 H27 N5 O3 S | InChI=1S/C20H27N5O3S/c1-3 -20(2,25-9-11-28-12-10-25 )14-22-18(27)23-16-6-4-15 (5-7-16)17(26)24-19-21-8- 13-29-19/h4-8,13H,3,9-12, 14H2,1-2H3,(H,21,24,26)(H 2,22,23,27)/t20-/m1/s1; DBKPEQXYKJIJBQ-HXUWFJFHSA-N |
CC[C@](C)(CNC(=O)Nc1ccc(cc1)C(=O)Nc2sccn 2)N3CCOCC3; CC[C@](C)(CNC(=O)Nc1ccc(cc1) C(=O)Nc2nccs2)N3CCOCC3; CC[C](C)(CNC(=O) Nc1ccc(cc1)C(=O)Nc2sccn2)N3CCOCC3; n3c(N C(c2ccc(NC(NCC(C)(CC)N1CCOCC1)=O)cc2)=O) scc3; CCC(C)(CNC(=O)Nc1ccc(cc1)C(=O)Nc2n ccs2)N3CCOCC3 |
4-({[(2R)-2-methyl-2-(morpholin-4-yl)butyl]carbamoyl}amino)-N-(1,3-thiazol-2-yl)benzamide |
| 45779 | WE2 | 1 | C14 H14 F5 N O4 | InChI=1S/C14H14F5NO4/c1-5 (2)4-6-7(13(23)24-3)9(11( 15)16)20-10(14(17,18)19)8 (6)12(21)22/h5,11H,4H2,1- 3H3,(H,21,22); HWCYWFXTWKPSIT-UHFFFAOYSA-N |
FC(F)(F)c1nc(c(c(CC(C)C)c1C(=O)O)C(=O)OC )C(F)F; CC(C)Cc1c(c(nc(c1C(=O)O)C(F)(F)F )C(F)F)C(=O)OC; COC(=O)c1c(CC(C)C)c(C(O) =O)c(nc1C(F)F)C(F)(F)F |
6-(difluoromethyl)-5-(methoxycarbonyl)-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carboxylic acid |
| 45780 | WE3 | 2 | C17 H14 N2 O7 | InChI=1S/C17H14N2O7/c20-1 2-3-1-2-11(15(12)21)16(22 )18-14-13(26-17(14)23)8-9 -4-6-10(7-5-9)19(24)25/h1 -7,13-14,20-21H,8H2,(H,18 ,22)/t13-,14+/m1/s1; AINNQKIVZOTQBB-KGLIPLIRSA-N |
Oc1cccc(c1O)C(=O)N[C@H]2[C@@H](Cc3ccc(cc 3)[N+]([O-])=O)OC2=O; c1cc(c(c(c1)O)O)C( =O)NC2C(OC2=O)Cc3ccc(cc3)[N+](=O)[O-]; O c1cccc(c1O)C(=O)N[CH]2[CH](Cc3ccc(cc3)[N +]([O-])=O)OC2=O; c1cc(c(c(c1)O)O)C(=O)N [C@H]2[C@H](OC2=O)Cc3ccc(cc3)[N+](=O)[O- ] |
~{N}-[(2~{R},3~{S})-2-[(4-nitrophenyl)methyl]-4-oxidanylidene-oxetan-3-yl]-2,3-bis(oxidanyl)benzamide; Obafluorin |
| 45781 | WE4 ZINC000004428460 |
1 | C8 H2 Br4 O4 | InChI=1S/C8H2Br4O4/c9-3-1 (7(13)14)4(10)6(12)2(5(3) 11)8(15)16/h(H,13,14)(H,1 5,16); PNXPXUDJXYVOFM-UHFFFAOYSA-N |
OC(=O)c1c(Br)c(Br)c(C(O)=O)c(Br)c1Br; c1 (c(c(c(c(c1Br)Br)C(=O)O)Br)Br)C(=O)O; C( O)(c1c(c(c(C(O)=O)c(Br)c1Br)Br)Br)=O |
2,3,5,6-tetrabromobenzene-1,4-dicarboxylic acid |
| 45782 | WE5 ZINC000000050103 |
1 | C12 H13 N O3 | InChI=1S/C12H13NO3/c1-16- 12(15)9-7-11(14)13(8-9)10 -5-3-2-4-6-10/h2-6,9H,7-8 H2,1H3/t9-/m1/s1; OIAHHVOKOCPNJP-SECBINFHSA-N |
COC(=O)C1CC(=O)N(C1)c2ccccc2; COC(=O)[CH ]1CN(C(=O)C1)c2ccccc2; COC(=O)[C@H]1CN(C (=O)C1)c2ccccc2; O=C(OC)C1CC(=O)N(C1)c1c cccc1; COC(=O)[C@@H]1CC(=O)N(C1)c2ccccc2 |
methyl (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate |
| 45783 | WE6 CHEMBL5944066 |
1 | C19 H22 N4 O4 S | InChI=1S/C19H22N4O4S/c24- 18(25)12-5-3-9-23(12)19(2 6)21-17-14(11-4-1-2-6-13( 11)28-17)16-20-15(22-27-1 6)10-7-8-10/h10,12H,1-9H2 ,(H,21,26)(H,24,25)/t12-/ m1/s1; CZBPNLYBAANTHD-GFCCVEGCSA-N |
OC(=O)[CH]1CCCN1C(=O)Nc2sc3CCCCc3c2c4onc (n4)C5CC5; O=C(O)C1CCCN1C(=O)Nc1sc2CCCCc 2c1c1nc(no1)C1CC1; C1CCc2c(c(c(s2)NC(=O) N3CCC[C@@H]3C(=O)O)c4nc(no4)C5CC5)C1; C1 CCc2c(c(c(s2)NC(=O)N3CCCC3C(=O)O)c4nc(no 4)C5CC5)C1; OC(=O)[C@@H]1CCCN1C(=O)Nc2sc 3CCCCc3c2c4onc(n4)C5CC5 |
1-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-D-proline |
| 45784 | WE7 CHEMBL4856707 |
2 | C19 H15 Cl2 N5 | InChI=1S/C19H15Cl2N5/c1-1 1-5-2-3-6-12(11)18-24-16- 17(22)23-10-26(19(16)25-1 8)9-13-14(20)7-4-8-15(13) 21/h2-8,10H,9,22H2,1H3; OAGNWWLJSOJIFV-UHFFFAOYSA-N |
C1=4C(=C(N)N=CN1Cc2c(Cl)cccc2Cl)N=C(c3c( cccc3)C)N=4; Cc1ccccc1c2nc3n(Cc4c(Cl)ccc c4Cl)cnc(N)c3n2; Cc1ccccc1c2nc-3c(ncn(c3 n2)Cc4c(cccc4Cl)Cl)N |
3-[(2,6-dichlorophenyl)methyl]-8-(2-methylphenyl)-3H-purin-6-amine |
| 45785 | WE8 | 1 | C37 H37 Cl2 F N6 O3 | InChI=1S/C37H37Cl2FN6O3/c 38-29-10-9-27(32(39)21-29 )20-34(46-36(48)33(42)19- 26-5-1-2-6-28(26)23-41)37 (49)45-31(18-25-7-11-30(4 0)12-8-25)22-35(47)44-15- 3-4-24-13-16-43-17-14-24/ h1-2,5-14,16-17,21,31,33- 34H,3-4,15,18-20,22,42H2, (H,44,47)(H,45,49)(H,46,4 8)/t31-,33+,34+/m0/s1; XXDMETPTPJEBLL-HEAIWMBWSA-N |
N[C@H](Cc1ccccc1C#N)C(=O)N[C@H](Cc2ccc(C l)cc2Cl)C(=O)N[C@H](CC(=O)NCCCc3ccncc3)C c4ccc(F)cc4; c1ccc(c(c1)CC(C(=O)NC(Cc2cc c(cc2Cl)Cl)C(=O)NC(Cc3ccc(cc3)F)CC(=O)NC CCc4ccncc4)N)C#N; N[CH](Cc1ccccc1C#N)C(= O)N[CH](Cc2ccc(Cl)cc2Cl)C(=O)N[CH](CC(=O )NCCCc3ccncc3)Cc4ccc(F)cc4; c1ccc(c(c1)C [C@H](C(=O)N[C@H](Cc2ccc(cc2Cl)Cl)C(=O)N [C@@H](Cc3ccc(cc3)F)CC(=O)NCCCc4ccncc4)N )C#N; N#Cc1ccccc1CC(N)C(=O)NC(Cc1ccc(Cl) cc1Cl)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCCc1c cncc1 |
2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-oxo-4-{[3-(pyridin-4-yl)propyl]amino}butan-2-yl]-D-phenylalaninamide |
| 45786 | WE9 CHEMBL1688 ZINC000022055066 |
1 | C18 H19 Cl N4 O | InChI=1S/C18H19ClN4O/c1-2 3(24)10-8-22(9-11-23)18-1 4-4-2-3-5-15(14)20-16-7-6 -13(19)12-17(16)21-18/h2- 7,12,20H,8-11H2,1H3; OGUCZBIQSYYWEF-UHFFFAOYSA-N |
C[N+]1(CCN(CC1)C2=Nc3cc(ccc3Nc4c2cccc4)C l)[O-]; Clc1ccc2Nc3ccccc3C(=Nc2c1)N1CC[N +]([O-])(C)CC1; C[N+]1([O-])CCN(CC1)C2=N c3cc(Cl)ccc3Nc4ccccc24 |
8-chloro-11-(4-methyl-4-oxo-4lambda~5~-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine |
| 45787 | WEA | 1 | C14 H18 O3 | InChI=1S/C14H18O3/c15-14( 16)13-9-5-4-6-11(13)10-17 -12-7-2-1-3-8-12/h1-3,7-8 ,11,13H,4-6,9-10H2,(H,15, 16)/t11-,13-/m0/s1; HHDLMNMQVNXMOO-AAEUAGOBSA-N |
O=C(O)C1CCCCC1COc1ccccc1; c1ccc(cc1)OC[C @@H]2CCCC[C@@H]2C(=O)O; OC(=O)[CH]1CCCC[ CH]1COc2ccccc2; c1ccc(cc1)OCC2CCCCC2C(=O )O; OC(=O)[C@H]1CCCC[C@H]1COc2ccccc2 |
(1S,2R)-2-(phenoxymethyl)cyclohexane-1-carboxylic acid |
| 45788 | WEB ZINC000004097154 |
1 | C6 H12 O6 | InChI=1S/C6H12O6/c7-2-6(1 1)5(10)4(9)3(8)1-12-6/h3- 5,7-11H,1-2H2/t3-,4-,5-,6 +/m1/s1; LKDRXBCSQODPBY-KAZBKCHUSA-N |
OC[C]1(O)OC[CH](O)[CH](O)[CH]1O; C1[C@H] ([C@H]([C@H]([C@@](O1)(CO)O)O)O)O; C1C(C (C(C(O1)(CO)O)O)O)O; OC[C@]1(O)OC[C@@H]( O)[C@@H](O)[C@H]1O |
alpha-D-psicopyranose; (2~{S},3~{R},4~{R},5~{R})-2-(hydroxymethyl)oxane-2,3,4,5-tetrol |
| 45789 | WEC CHEMBL73538 ZINC000026377671 |
2 | C18 H20 N4 | InChI=1S/C18H20N4/c1-21-1 0-12-22(13-11-21)18-14-6- 2-3-7-15(14)19-16-8-4-5-9 -17(16)20-18/h2-9,19H,10- 13H2,1H3; VQHITFFJBFOMBG-UHFFFAOYSA-N |
CN1CCN(CC1)C2=Nc3ccccc3Nc4c2cccc4; CN1CC N(CC1)C1=Nc2ccccc2Nc2ccccc12; CN1CCN(CC1 )C2=Nc3ccccc3Nc4ccccc24 |
11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine |
| 45790 | WED | 1 | C15 H19 Cl O3 | InChI=1S/C15H19ClO3/c16-1 3-7-2-1-5-11(13)9-12-6-3- 4-8-15(12,19)10-14(17)18/ h1-2,5,7,12,19H,3-4,6,8-1 0H2,(H,17,18)/t12-,15+/m0 /s1; BQANNUXVOQWLSX-SWLSCSKDSA-N |
OC(=O)C[C@]1(O)CCCC[C@H]1Cc2ccccc2Cl; OC 1(CC(=O)O)CCCCC1Cc1ccccc1Cl; c1ccc(c(c1) CC2CCCCC2(CC(=O)O)O)Cl; OC(=O)C[C]1(O)CC CC[CH]1Cc2ccccc2Cl; c1ccc(c(c1)C[C@@H]2C CCC[C@]2(CC(=O)O)O)Cl |
{(1R,2S)-2-[(2-chlorophenyl)methyl]-1-hydroxycyclohexyl}acetic acid |
| 45791 | WEE CHEMBL5421397 |
1 | C15 H14 Cl F N6 O2 | InChI=1S/C15H14ClFN6O2/c1 6-10-5-13(17)15(19-6-10)2 5-12-3-1-9(2-4-12)14-20-2 2-23(21-14)7-11(18)8-24/h 1-6,11,24H,7-8,18H2/t11-/ m1/s1; VPYZGXYQYYTKOV-LLVKDONJSA-N |
c1cc(ccc1c2nnn(n2)C[C@H](CO)N)Oc3c(cc(cn 3)Cl)F; N[C@@H](CO)Cn1nnc(n1)c2ccc(Oc3nc c(Cl)cc3F)cc2; c1cc(ccc1c2nnn(n2)CC(CO)N )Oc3c(cc(cn3)Cl)F; N[CH](CO)Cn1nnc(n1)c2 ccc(Oc3ncc(Cl)cc3F)cc2 |
(2R)-2-azanyl-3-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]propan-1-ol |
| 45792 | WEF ZINC000222803206 |
1 | C21 H17 F3 N2 O4 S | InChI=1S/C21H17F3N2O4S/c1 -11-17(31-19(25-11)13-4-6 -14(7-5-13)21(22,23)24)18 (28)26-16(20(29)30)10-12- 2-8-15(27)9-3-12/h2-9,16, 27H,10H2,1H3,(H,26,28)(H, 29,30)/t16-/m0/s1; VRYKCDADDIVMLC-INIZCTEOSA-N |
O=C(O)C(NC(=O)c1sc(nc1C)c2ccc(cc2)C(F)(F )F)Cc3ccc(O)cc3; Cc1nc(sc1C(=O)N[C@@H](C c2ccc(O)cc2)C(O)=O)c3ccc(cc3)C(F)(F)F; C c1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)NC(Cc3 ccc(cc3)O)C(=O)O; Cc1nc(sc1C(=O)N[CH](Cc 2ccc(O)cc2)C(O)=O)c3ccc(cc3)C(F)(F)F; Cc 1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)N[C@@H] (Cc3ccc(cc3)O)C(=O)O |
N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-tyrosine |
| 45793 | WEG | 2 | C16 H12 N4 | InChI=1S/C16H12N4/c1-2-4- 11(5-3-1)15-7-12-6-13(8-1 7-16(12)20-15)14-9-18-19- 10-14/h1-10H,(H,17,20)(H, 18,19); NSAWQZXLJIAJFT-UHFFFAOYSA-N |
[nH]1cc(cn1)c2cnc3[nH]c(cc3c2)c4ccccc4; c1ccc(cc1)c2cc3cc(cnc3[nH]2)c4c[nH]nc4; c1ccc(cc1)c2nc4c(c2)cc(c3cnnc3)cn4 |
2-phenyl-5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine |
| 45794 | WEH ZINC000004546654 |
0 | C6 H12 N2 O3 | InChI=1S/C6H12N2O3/c7-4(6 (10)11)2-1-3-5(8)9/h4H,1- 3,7H2,(H2,8,9)(H,10,11)/t 4-/m1/s1; YZJSUQQZGCHHNQ-SCSAIBSYSA-N |
C(CC(C(=O)O)N)CC(=O)N; C(C[C@@H](C(=O)O) N)CC(=O)N; N[CH](CCCC(N)=O)C(O)=O; N[C@H ](CCCC(N)=O)C(O)=O |
L-Homoglutamine; (2~{S})-2,6-bis(azanyl)-6-oxidanylidene-hexanoic acid |
| 45795 | WEI | 1 | C6 H6 N4 S | InChI=1S/C6H6N4S/c7-4-3-1 -2-11-5(3)10-6(8)9-4/h1-2 H,(H4,7,8,9,10); WWNLEICCMKSWQV-UHFFFAOYSA-N |
c1csc2c1c(nc(n2)N)N; Nc1nc(N)c2ccsc2n1; Nc1nc(N)nc2sccc12 |
thieno[2,3-d]pyrimidine-2,4-diamine |
| 45796 | WEJ CHEMBL5095229 DB18041 |
2 | C19 H17 N5 O | InChI=1S/C19H17N5O/c1-11- 12(2)23-24-17(11)19(25)21 -15-8-14-9-16(22-18(14)20 -10-15)13-6-4-3-5-7-13/h3 -10H,1-2H3,(H,20,22)(H,21 ,25)(H,23,24); NVSHVYGIYPBTEZ-UHFFFAOYSA-N |
Cc4c(C)c(C(Nc3cnc2nc(c1ccccc1)cc2c3)=O)n n4; Cc1c([nH]nc1C(=O)Nc2cc3cc([nH]c3nc2) c4ccccc4)C; Cc1[nH]nc(C(=O)Nc2cnc3[nH]c( cc3c2)c4ccccc4)c1C |
4,5-dimethyl-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-3-carboxamide |
| 45797 | WEK | 1 | C34 H38 Cl2 F N5 O4 | InChI=1S/C34H38Cl2FN5O4/c 1-46-15-5-4-14-40-32(43)2 0-28(16-22-8-12-27(37)13- 9-22)41-34(45)31(18-24-10 -11-26(35)19-29(24)36)42- 33(44)30(39)17-23-6-2-3-7 -25(23)21-38/h2-3,6-13,19 ,28,30-31H,4-5,14-18,20,3 9H2,1H3,(H,40,43)(H,41,45 )(H,42,44)/t28-,30+,31+/m 0/s1; PIOPFEISTFRNCW-FAOMPSFFSA-N |
COCCCCNC(=O)C[C@H](Cc1ccc(cc1)F)NC(=O)[C @@H](Cc2ccc(cc2Cl)Cl)NC(=O)[C@@H](Cc3ccc cc3C#N)N; COCCCCNC(=O)C[CH](Cc1ccc(F)cc1 )NC(=O)[CH](Cc2ccc(Cl)cc2Cl)NC(=O)[CH](N )Cc3ccccc3C#N; Clc1cc(Cl)ccc1CC(NC(=O)C( N)Cc1ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(= O)NCCCCOC; COCCCCNC(=O)C[C@H](Cc1ccc(F)c c1)NC(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C @H](N)Cc3ccccc3C#N; COCCCCNC(=O)CC(Cc1cc c(cc1)F)NC(=O)C(Cc2ccc(cc2Cl)Cl)NC(=O)C( Cc3ccccc3C#N)N |
2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-[(4-methoxybutyl)amino]-4-oxobutan-2-yl}-D-phenylalaninamide |
| 45798 | WEL | 2 | C25 H37 N5 O8 S2 | InChI=1S/C25H37N5O8S2/c1- 14(2)11-18(21(32)27-19(22 (33)40(35,36)37)12-15-9-1 0-26-20(15)31)30-24(34)38 -13-25(3,4)39-23-28-16-7- 5-6-8-17(16)29-23/h5-8,14 -15,18-19,22,33H,9-13H2,1 -4H3,(H,26,31)(H,27,32)(H ,28,29)(H,30,34)(H,35,36, 37)/t15-,18-,19-,22-/m0/s 1; NRGPZDKZNYWRRP-BCSOYYNPSA-N |
CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1[nH]c2cccc c2n1)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H] (O)[S](O)(=O)=O; CC(C)CC(NC(=O)OCC(C)(C) Sc1nc2ccccc2[NH]1)C(=O)NC(CC1CCNC1=O)C(O )S(=O)(=O)O; CC(C)CC(C(=O)NC(CC1CCNC1=O) C(O)S(=O)(=O)O)NC(=O)OCC(C)(C)Sc2[nH]c3c cccc3n2; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@ H]1CCNC1=O)[C@@H](O)S(=O)(=O)O)NC(=O)OCC (C)(C)Sc2[nH]c3ccccc3n2; CC(C)C[CH](NC(= O)OCC(C)(C)Sc1[nH]c2ccccc2n1)C(=O)N[CH]( C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O |
(1S,2S)-2-{[N-({2-[(1H-benzimidazol-2-yl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 45799 | WEM | 1 | C24 H20 F2 N4 O5 S | InChI=1S/C24H20F2N4O5S/c1 -29-10-17-16-4-12(11-36(3 ,33)34)15(24(32)35-2)6-19 (16)30(22-18(26)5-14(25)8 -28-22)9-13-7-27-21(20(13 )17)23(29)31/h4-8,10,27H, 9,11H2,1-3H3; JWMPEBHROPXGMV-UHFFFAOYSA-N |
COC(=O)c1cc2N(Cc3c[nH]c4C(=O)N(C)C=C(c2c c1C[S](C)(=O)=O)c34)c5ncc(F)cc5F; CN1C=C 2c3cc(c(cc3N(Cc4c2c([nH]c4)C1=O)c5c(cc(c n5)F)F)C(=O)OC)CS(=O)(=O)C; C13=CN(C(=O) c2c1c(cn2)CN(c4c3cc(CS(C)(=O)=O)c(c4)C(= O)OC)c5c(F)cc(cn5)F)C |
methyl 7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carboxylate |
| 45800 | WEN | 1 | C13 H19 N O3 | InChI=1S/C13H19NO3/c1-9-1 0(8-11(15)16)14-12(17-9)1 3(2)6-4-3-5-7-13/h3-8H2,1 -2H3,(H,15,16); UZKFWBFLCWZXBJ-UHFFFAOYSA-N |
O=C(O)Cc1nc(oc1C)C1(C)CCCCC1; Cc1c(nc(o1 )C2(CCCCC2)C)CC(=O)O; Cc1oc(nc1CC(O)=O)C 2(C)CCCCC2 |
[5-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-4-yl]acetic acid |