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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 45801 | WEO | 1 | C34 H34 Cl2 F N5 O3 | InChI=1S/C34H34Cl2FN5O3/c 1-2-3-6-15-40-32(43)20-28 (16-22-9-13-27(37)14-10-2 2)41-34(45)31(18-24-11-12 -26(35)19-29(24)36)42-33( 44)30(39)17-23-7-4-5-8-25 (23)21-38/h1,4-5,7-14,19, 28,30-31H,3,6,15-18,20,39 H2,(H,40,43)(H,41,45)(H,4 2,44)/t28-,30+,31+/m0/s1; WHOSZDIVBMFDIH-FAOMPSFFSA-N |
C#CCCCNC(=O)CC(Cc1ccc(cc1)F)NC(=O)C(Cc2c cc(cc2Cl)Cl)NC(=O)C(Cc3ccccc3C#N)N; Clc1 cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O )NC(Cc1ccc(F)cc1)CC(=O)NCCCC#C; N[CH](Cc 1ccccc1C#N)C(=O)N[CH](Cc2ccc(Cl)cc2Cl)C( =O)N[CH](CC(=O)NCCCC#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)NCCCC#C)Cc3ccc(F) cc3; C#CCCCNC(=O)C[C@H](Cc1ccc(cc1)F)NC( =O)[C@@H](Cc2ccc(cc2Cl)Cl)NC(=O)[C@@H](C c3ccccc3C#N)N |
2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-oxo-4-[(pent-4-yn-1-yl)amino]butan-2-yl}-D-phenylalaninamide |
| 45802 | WEP | 2 | C56 H67 F2 N9 O8 S2 | InChI=1S/C56H67F2N9O8S2/c 1-33-49(76-32-63-33)35-18 -16-34(17-19-35)25-62-53( 71)45-23-39(68)29-67(45)5 5(73)50(56(2,3)4)64-46(69 )15-13-11-9-7-8-10-12-14- 20-59-52(70)40-24-44-41(2 1-36(40)31-77(6,74)75)42- 30-65(5)54(72)48-47(42)37 (26-60-48)28-66(44)51-43( 58)22-38(57)27-61-51/h16- 19,21-22,24,26-27,30,32,3 9,45,50,60,68H,7-15,20,23 ,25,28-29,31H2,1-6H3,(H,5 9,70)(H,62,71)(H,64,69)/t 39-,45+,50-/m1/s1; VTPSYVSGGUUAFN-GDNJTPAESA-N |
Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O) C(C(C)(C)C)NC(=O)CCCCCCCCCCNC(=O)c4cc5c( cc4CS(=O)(=O)C)C6=CN(C(=O)c7c6c(c[nH]7)C N5c8c(cc(cn8)F)F)C)O; Cc1c(scn1)c2ccc(cc 2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C )(C)C)NC(=O)CCCCCCCCCCNC(=O)c4cc5c(cc4CS (=O)(=O)C)C6=CN(C(=O)c7c6c(c[nH]7)CN5c8c (cc(cn8)F)F)C)O; CN1C=C2c3cc(C[S](C)(=O) =O)c(cc3N(Cc4c[nH]c(C1=O)c24)c5ncc(F)cc5 F)C(=O)NCCCCCCCCCCC(=O)N[CH](C(=O)N6C[CH ](O)C[CH]6C(=O)NCc7ccc(cc7)c8scnc8C)C(C) (C)C; CN1C=C2c3cc(C[S](C)(=O)=O)c(cc3N(C c4c[nH]c(C1=O)c24)c5ncc(F)cc5F)C(=O)NCCC CCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H ]6C(=O)NCc7ccc(cc7)c8scnc8C)C(C)(C)C; c8 sc(c1ccc(cc1)CNC(C2CC(O)CN2C(C(C(C)(C)C) NC(=O)CCCCCCCCCCNC(=O)c3cc5c(cc3CS(C)(=O )=O)C4=CN(C(c7c4c(CN5c6c(F)cc(F)cn6)cn7) =O)C)=O)=O)c(C)n8 |
N-[11-({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-carbonyl}amino)undecanoyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide |
| 45803 | WEQ | 1 | 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-SXTKRDDTSA-N |
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]c3ccccc3n2; CC(C)C[C @H](NC(=O)OCC(C)(C)Sc1[nH]c2ccccc2n1)C(= O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O) (=O)=O; 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 |
(1~{R},2~{S})-2-[[(2~{S})-2-[[2-(1~{H}-benzimidazol-2-ylsulfanyl)-2-methyl-propoxy]carbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid; molecular oxygen |
| 45804 | WER | 2 | C21 H22 N6 S | InChI=1S/C21H22N6S/c1-13( 2)27(4)21-18(20-23-25-26- 24-20)16(15-8-6-5-7-9-15) 12-17(22-21)19-14(3)10-11 -28-19/h5-13H,1-4H3,(H,23 ,24,25,26); RSZRNZIRPWKKMO-UHFFFAOYSA-N |
Cc1ccsc1c1nc(N(C)C(C)C)c(c2nnn[NH]2)c(c1 )c1ccccc1; Cc1ccsc1c2cc(c(c(n2)N(C)C(C)C )c3[nH]nnn3)c4ccccc4; CC(C)N(C)c1nc(cc(c 2ccccc2)c1c3[nH]nnn3)c4sccc4C |
(3M,6P)-N-methyl-6-(3-methylthiophen-2-yl)-4-phenyl-N-(propan-2-yl)-3-(1H-tetrazol-5-yl)pyridin-2-amine |
| 45805 | WES | 1 | C45 H86 O22 P4 | InChI=1S/C45H86O22P4/c1-3 -5-7-9-11-13-15-17-19-21- 23-25-27-29-31-33-38(46)6 1-35-37(63-39(47)34-32-30 -28-26-24-22-20-18-16-14- 12-10-8-6-4-2)36-62-71(59 ,60)67-42-40(48)43(64-68( 50,51)52)45(66-70(56,57)5 8)44(41(42)49)65-69(53,54 )55/h17-20,37,40-45,48-49 H,3-16,21-36H2,1-2H3,(H,5 9,60)(H2,50,51,52)(H2,53, 54,55)(H2,56,57,58)/b19-1 7+,20-18+/t37-,40-,41-,42 -,43+,44-,45-/m0/s1; BKZGAUKGSXXGQM-IURAFBLLSA-N |
C(/CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(OP (O)(O)=O)C(C(C1O)OP(O)(=O)O)OP(O)(=O)O)O C(CCCCCCC[C@H]=CCCCCCCCC)=O)=C\CCCCCCCC; CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC 1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O )(O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC; CCCCCC CCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH ]1[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)( O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCC CCCC=CCCCCCCCC; CCCCCCCC/C=C/CCCCCCCC(=O )OC[C@@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C @H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@ H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCC/C= C/CCCCCCCC; CCCCCCCC/C=C/CCCCCCCC(=O)OC[ C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]( [C@H]1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O )O)OC(=O)CCCCCCC/C=C/CCCCCCCC |
(2S)-3-{[(S)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}propane-1,2-diyl (9E,9'E)di-octadec-9-enoate |
| 45806 | WET ZINC000004202494 |
0 | C10 H11 N O3 | InChI=1S/C10H11NO3/c12-8- 2-1-6-4-9(10(13)14)11-5-7 (6)3-8/h1-3,9,11-12H,4-5H 2,(H,13,14)/t9-/m0/s1; HIKCRLDSCSWXML-VIFPVBQESA-N |
c1cc2c(cc1O)CNC(C2)C(=O)O; OC(=O)[CH]1Cc 2ccc(O)cc2CN1; c1cc2c(cc1O)CN[C@@H](C2)C (=O)O; OC(=O)[C@@H]1Cc2ccc(O)cc2CN1 |
L-7-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid; (3~{S})-7-oxidanyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid |
| 45807 | WEU | 2 | C11 H14 Cl N3 O2 | InChI=1S/C11H14ClN3O2/c1- 8(16)13-14-11(17)7-15(2)1 0-5-3-9(12)4-6-10/h3-6H,7 H2,1-2H3,(H,13,16)(H,14,1 7); HVHGXWXMENEHFG-UHFFFAOYSA-N |
CN(CC(=O)NNC(C)=O)c1ccc(Cl)cc1; CC(=O)NN C(=O)CN(C)c1ccc(cc1)Cl |
2-[(4-chlorophenyl)-methyl-amino]-~{N}'-ethanoyl-ethanehydrazide |
| 45808 | WEV | 26 | C35 H58 O9 | InChI=1S/C35H58O9/c1-19(2 )32-24(7)27(36)18-35(40,4 4-32)26(9)31(38)25(8)33-2 8(41-10)14-12-13-20(3)15- 22(5)30(37)23(6)16-21(4)1 7-29(42-11)34(39)43-33/h1 2-14,16-17,19,22-28,30-33 ,36-38,40H,15,18H2,1-11H3 /b14-12+,20-13+,21-16+,29 -17-/t22-,23-,24+,25+,26+ ,27-,28+,30+,31-,32-,33-, 35-/m1/s1; XDHNQDDQEHDUTM-XJKSCTEHSA-N |
CO[C@H]1/C=C/C=C(C)/C[C@@H](C)[C@H](O)[C @H](C)\C=C(C)\C=C(OC)\C(=O)O[C@@H]1[C@@H ](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O) [C@H](C)[C@H](O2)C(C)C; COC1C=CC=C(CC(C) C(C(C=C(C=C(C(OC1C(C)C(O)C(C)C2(CC(O)C(C (O2)C(C)C)C)O)=O)OC)C)C)O)C; CC1CC(=CC=C C(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C )C2(CC(C(C(O2)C(C)C)C)O)O)O)OC)C; CO[CH] 1C=CC=C(C)C[CH](C)[CH](O)[CH](C)C=C(C)C= C(OC)C(=O)O[CH]1[CH](C)[CH](O)[CH](C)[C] 2(O)C[CH](O)[CH](C)[CH](O2)C(C)C; C[C@@H ]1C/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C/C( =C/[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H] ([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)C( C)C)C)O)O)O)OC)/C |
(5R)-2,4-dideoxy-1-C-{(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9R,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-4-methyl-5-propan-2-yl-alpha-D-threo-pentopyranose |
| 45809 | WEW | 4 | C29 H31 Cl N2 O5 | InChI=1S/C29H31ClN2O5/c1- 35-26-15-19(5-6-21(26)17- 32-11-9-22(18-32)29(34)31 -10-12-33)23-3-2-4-24(28( 23)30)20-7-8-25-27(16-20) 37-14-13-36-25/h2-8,15-16 ,22,33H,9-14,17-18H2,1H3, (H,31,34)/t22-/m1/s1; PVCAFYFKPDWOQM-JOCHJYFZSA-N |
COc1cc(ccc1CN2CC[C@H](C2)C(=O)NCCO)c3ccc c(c3Cl)c4ccc5OCCOc5c4; COc1cc(ccc1CN2CC[ CH](C2)C(=O)NCCO)c3cccc(c3Cl)c4ccc5OCCOc 5c4; COc1cc(ccc1CN2CCC(C2)C(=O)NCCO)c3cc cc(c3Cl)c4ccc5c(c4)OCCO5; COc1cc(ccc1CN2 CC[C@H](C2)C(=O)NCCO)c3cccc(c3Cl)c4ccc5c (c4)OCCO5 |
(3~{R})-1-[[4-[2-chloranyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxy-phenyl]methyl]-~{N}-(2-hydroxyethyl)pyrrolidine-3-carboxamide |
| 45810 | WEX | 1 | C37 H36 Cl2 F N5 O3 | InChI=1S/C37H36Cl2FN5O3/c 38-29-13-12-27(32(39)21-2 9)20-34(45-36(47)33(42)19 -26-8-4-5-9-28(26)23-41)3 7(48)44-31(18-25-10-14-30 (40)15-11-25)22-35(46)43- 17-16-24-6-2-1-3-7-24/h1- 15,21,31,33-34H,16-20,22, 42H2,(H,43,46)(H,44,48)(H ,45,47)/t31-,33+,34+/m0/s 1; YIUXVFOFZWYOTC-HEAIWMBWSA-N |
c1ccc(cc1)CCNC(=O)CC(Cc2ccc(cc2)F)NC(=O) C(Cc3ccc(cc3Cl)Cl)NC(=O)C(Cc4ccccc4C#N)N ; N[CH](Cc1ccccc1C#N)C(=O)N[CH](Cc2ccc(C l)cc2Cl)C(=O)N[CH](CC(=O)NCCc3ccccc3)Cc4 ccc(F)cc4; Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc 1ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NC Cc1ccccc1; N[C@H](Cc1ccccc1C#N)C(=O)N[C@ H](Cc2ccc(Cl)cc2Cl)C(=O)N[C@H](CC(=O)NCC c3ccccc3)Cc4ccc(F)cc4; c1ccc(cc1)CCNC(=O )C[C@H](Cc2ccc(cc2)F)NC(=O)[C@@H](Cc3ccc (cc3Cl)Cl)NC(=O)[C@@H](Cc4ccccc4C#N)N |
2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-oxo-4-[(2-phenylethyl)amino]butan-2-yl}-D-phenylalaninamide |
| 45811 | WEZ | 0 | C8 H16 N4 O4 | InChI=1S/C8H16N4O4/c9-5(7 (15)16)2-1-3-11-8(10)12-6 (14)4-13/h4-6,14H,1-3,9H2 ,(H,15,16)(H3,10,11,12)/t 5-,6-/m0/s1; GLBYLKDSUBYMPM-WDSKDSINSA-N |
C(CC(C(=O)O)N)CNC(=N)NC(C=O)O; [H]/N=C(\ NCCC[C@@H](C(=O)O)N)/N[C@H](C=O)O; N[CH] (CCCNC(=N)N[CH](O)C=O)C(O)=O; O=CC(N)CCC NC(=N)NC(O)C=O; N[C@@H](CCCNC(=N)N[C@@H] (O)C=O)C(O)=O |
N-[(4S)-4-amino-5-oxopentyl]-N'-[(1S)-1-hydroxy-2-oxoethyl]guanidine |
| 45812 | WF0 CHEMBL4442615 |
2 | C17 H16 Br F4 N O2 | InChI=1S/C17H16BrF4NO2/c1 8-13-2-4-16(12(8-13)9-23- 5-6-24)25-10-11-1-3-15(19 )14(7-11)17(20,21)22/h1-4 ,7-8,23-24H,5-6,9-10H2; ITHSFXDGKQYOED-UHFFFAOYSA-N |
c1cc(c(cc1COc2ccc(cc2CNCCO)Br)C(F)(F)F)F ; OCCNCc1cc(Br)ccc1OCc2ccc(F)c(c2)C(F)(F )F |
2-[[5-bromanyl-2-[[4-fluoranyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol |
| 45813 | WF1 ZINC000104843043 |
1 | C12 H24 N2 O7 | InChI=1S/C12H24N2O7/c13-1 -3-18-5-7-20-9-11(15)14-2 -4-19-6-8-21-10-12(16)17/ h1-10,13H2,(H,14,15)(H,16 ,17); YQZVQKYXWPIKIX-UHFFFAOYSA-N |
C(COCCOCC(=O)NCCOCCOCC(=O)O)N; NCCOCCOCC (=O)NCCOCCOCC(O)=O; C(OCCOCC(O)=O)CNC(CO CCOCCN)=O |
17-amino-10-oxo-3,6,12,15-tetraoxa-9-azaheptadecan-1-oic acid |
| 45814 | WF2 | 1 | C37 H43 Cl2 F N6 O3 | InChI=1S/C37H43Cl2FN6O3/c 38-29-12-11-27(32(39)22-2 9)21-34(45-36(48)33(42)20 -26-7-1-2-8-28(26)24-41)3 7(49)44-31(19-25-9-13-30( 40)14-10-25)23-35(47)43-1 5-3-4-16-46-17-5-6-18-46/ h1-2,7-14,22,31,33-34H,3- 6,15-21,23,42H2,(H,43,47) (H,44,49)(H,45,48)/t31-,3 3+,34+/m0/s1; WDQOFWBPRQUHNY-HEAIWMBWSA-N |
c1ccc(c(c1)CC(C(=O)NC(Cc2ccc(cc2Cl)Cl)C( =O)NC(Cc3ccc(cc3)F)CC(=O)NCCCCN4CCCC4)N) C#N; c1ccc(c(c1)C[C@H](C(=O)N[C@H](Cc2cc c(cc2Cl)Cl)C(=O)N[C@@H](Cc3ccc(cc3)F)CC( =O)NCCCCN4CCCC4)N)C#N; N#Cc1ccccc1CC(N)C (=O)NC(Cc1ccc(Cl)cc1Cl)C(=O)NC(Cc1ccc(F) cc1)CC(=O)NCCCCN1CCCC1; N[CH](Cc1ccccc1C #N)C(=O)N[CH](Cc2ccc(Cl)cc2Cl)C(=O)N[CH] (CC(=O)NCCCCN3CCCC3)Cc4ccc(F)cc4; N[C@H] (Cc1ccccc1C#N)C(=O)N[C@H](Cc2ccc(Cl)cc2C l)C(=O)N[C@H](CC(=O)NCCCCN3CCCC3)Cc4ccc( F)cc4 |
2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-oxo-4-{[4-(pyrrolidin-1-yl)butyl]amino}butan-2-yl]-D-phenylalaninamide |
| 45815 | WF3 CHEMBL4522237 ZINC000095921153 |
2 | C22 H19 F3 N2 O4 | InChI=1S/C22H19F3N2O4/c1- 13-8-9-17-18(10-13)26-19( 22(23,24)25)20(27-17)31-1 1-14-6-4-5-7-15(14)16(12- 29-2)21(28)30-3/h4-10,12H ,11H2,1-3H3/b16-12+; GJLNLJPTCNQCFH-FOWTUZBSSA-N |
COC=C(C(=O)OC)c1ccccc1COc2nc3ccc(C)cc3nc 2C(F)(F)F; CO\C=C(\C(=O)OC)c1ccccc1COc2n c3ccc(C)cc3nc2C(F)(F)F; O=C(OC)\C(=C\OC) c1ccccc1COc2nc3ccc(cc3nc2C(F)(F)F)C; Cc1 ccc2c(c1)nc(c(n2)OCc3ccccc3C(=COC)C(=O)O C)C(F)(F)F; Cc1ccc2c(c1)nc(c(n2)OCc3cccc c3/C(=C\OC)/C(=O)OC)C(F)(F)F |
methyl (2E)-3-methoxy-2-[2-({[6-methyl-3-(trifluoromethyl)quinoxalin-2-yl]oxy}methyl)phenyl]prop-2-enoate |
| 45816 | WF4 ZINC000000121884 |
4 | C12 H8 F3 N O2 S | InChI=1S/C12H8F3NO2S/c1-6 -9(11(17)18)19-10(16-6)7- 2-4-8(5-3-7)12(13,14)15/h 2-5H,1H3,(H,17,18); DRFFZMPSUPHSJN-UHFFFAOYSA-N |
Cc1nc(sc1C(O)=O)c2ccc(cc2)C(F)(F)F; FC(F )(F)c2ccc(c1nc(c(s1)C(=O)O)C)cc2; Cc1c(s c(n1)c2ccc(cc2)C(F)(F)F)C(=O)O |
4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid |
| 45817 | WF5 | 1 | C24 H36 Cl N3 O9 S | InChI=1S/C24H36ClN3O9S/c1 -14(2)11-18(28-23(32)36-1 3-24(3,4)37-17-7-5-16(25) 6-8-17)21(30)27-19(22(31) 38(33,34)35)12-15-9-10-26 -20(15)29/h5-8,14-15,18-1 9,22,31H,9-13H2,1-4H3,(H, 26,29)(H,27,30)(H,28,32)( H,33,34,35)/t15-,18-,19-, 22-/m0/s1; JMICFZXJVQQEHE-BCSOYYNPSA-N |
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)Oc2 ccc(cc2)Cl; CC(C)C[CH](NC(=O)OCC(C)(C)Oc 1ccc(Cl)cc1)C(=O)N[CH](C[CH]2CCNC2=O)[CH ](O)[S](O)(=O)=O; CC(C)C[C@H](NC(=O)OCC( C)(C)Oc1ccc(Cl)cc1)C(=O)N[C@@H](C[C@@H]2 CCNC2=O)[C@@H](O)[S](O)(=O)=O; CC(C)CC(C (=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)O CC(C)(C)Oc2ccc(cc2)Cl; CC(C)CC(NC(=O)OCC (C)(C)Oc1ccc(Cl)cc1)C(=O)NC(CC1CCNC1=O)C (O)S(=O)(=O)O |
(1S,2S)-2-[(N-{[2-(4-chlorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 45818 | WF6 ZINC000011692592 |
1 | C12 H14 Cl N3 O S | InChI=1S/C12H14ClN3OS/c1- 8(2)16-11(14-15-12(16)18) 7-17-10-6-4-3-5-9(10)13/h 3-6,8H,7H2,1-2H3,(H,15,18 ); GOUAPQSVDRVEON-UHFFFAOYSA-N |
CC(C)n1c(nnc1S)COc2ccccc2Cl; CC(C)n1c(S) nnc1COc2ccccc2Cl; Sc1nnc(COc2ccccc2Cl)n1 C(C)C |
5-[(2-chlorophenoxy)methyl]-4-(propan-2-yl)-4H-1,2,4-triazole-3-thiol |
| 45819 | WF7 CHEMBL4793382 |
2 | C24 H28 N8 O | InChI=1S/C24H28N8O/c1-4-2 4(33)25-19-8-5-18(6-9-19) 7-10-20-26-21(27-22-15-17 (2)29-30-22)16-23(28-20)3 2-13-11-31(3)12-14-32/h4- 10,15-16H,1,11-14H2,2-3H3 ,(H,25,33)(H2,26,27,28,29 ,30)/b10-7+; YSDWTPVGKQWXNG-JXMROGBWSA-N |
Cc1cc(n[nH]1)Nc2cc(nc(n2)C=Cc3ccc(cc3)NC (=O)C=C)N4CCN(CC4)C; Cc1cc(n[nH]1)Nc2cc( nc(n2)/C=C/c3ccc(cc3)NC(=O)C=C)N4CCN(CC4 )C; n4c(C)cc(Nc3cc(N1CCN(C)CC1)nc([C@H]= [C@H]c2ccc(cc2)NC(=O)/C=C)n3)n4; CN1CCN( CC1)c2cc(Nc3cc(C)[nH]n3)nc(C=Cc4ccc(NC(= O)C=C)cc4)n2; CN1CCN(CC1)c2cc(Nc3cc(C)[n H]n3)nc(\C=C\c4ccc(NC(=O)C=C)cc4)n2 |
N-{4-[(E)-2-{4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}ethenyl]phenyl}prop-2-enamide |
| 45820 | WF8 CHEMBL3110304 ZINC000095921013 |
3 | C15 H16 N6 O | InChI=1S/C15H16N6O/c1-10( 2)18-12-8-13(22)21(11-6-4 -3-5-7-11)20-14(12)15-16- 9-17-19-15/h3-10,18H,1-2H 3,(H,16,17,19); VZIFGHQBDGDZHH-UHFFFAOYSA-N |
CC(C)NC1=CC(=O)N(N=C1c2n[nH]cn2)c3ccccc3 ; CC(C)NC1=CC(=O)N(N=C1c2nc[nH]n2)c3cccc c3; O=C2N(N=C(c1ncnn1)C(NC(C)C)=C2)c3ccc cc3 |
5-isopropylamino-2-phenyl-6-(1H-1,2,4-triazol-5-yl)-3(2H)-pyridazinone |
| 45821 | WF9 | 1 | C16 H26 N9 O8 P | InChI=1S/C16H26N9O8P/c17- 12-9-13(22-5-21-12)25(6-2 3-9)14-11(27)10(26)8(33-1 4)4-32-34(30,31)24-7(15(2 8)29)2-1-3-20-16(18)19/h5 -8,10-11,14,26-27H,1-4H2, (H,28,29)(H2,17,21,22)(H4 ,18,19,20)(H2,24,30,31)/t 7-,8+,10+,11+,14+/m0/s1; AXUGFAXGFGAXFD-TWBCTODHSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(NC( CCCNC(=N)N)C(=O)O)O)O)O)N; [H]/N=C(/N)\N CCC[C@@H](C(=O)O)NP(=O)(O)OC[C@@H]1[C@H] ([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O; O=C (O)C(CCCNC(=N)N)NP(=O)(O)OCC1OC(n2cnc3c( N)ncnc32)C(O)C1O; NC(=N)NCCC[C@H](N[P](O )(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c nc3c(N)ncnc23)C(O)=O; NC(=N)NCCC[CH](N[P ](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc 3c(N)ncnc23)C(O)=O |
(2S)-2-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}-5-carbamimidamidopentanoic acid (non-preferred name) |
| 45822 | WFA | 1 | C21 H30 N6 O3 | InChI=1S/C21H30N6O3/c1-2- 15-18(19(22)26-21(23)25-1 5)30-13-5-10-24-16-6-3-4- 7-17(16)27-11-8-14(9-12-2 7)20(28)29/h3-4,6-7,14,24 H,2,5,8-13H2,1H3,(H,28,29 )(H4,22,23,25,26); BQWZFCKKSJTQAP-UHFFFAOYSA-N |
CCc1c(c(nc(n1)N)N)OCCCNc2ccccc2N3CCC(CC3 )C(=O)O; CCc1nc(N)nc(N)c1OCCCNc2ccccc2N3 CCC(CC3)C(O)=O; c1(ccccc1N2CCC(C(O)=O)CC 2)NCCCOc3c(CC)nc(nc3N)N |
1-[2-({3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propyl}amino)phenyl]piperidine-4-carboxylic acid |
| 45823 | WFB CHEMBL1789379 ZINC000071295171 |
0 | C21 H18 N6 | InChI=1S/C21H18N6/c22-19( 23)13-3-1-12(2-4-13)16-9- 10-17-18(11-16)27-21(26-1 7)15-7-5-14(6-8-15)20(24) 25/h1-11H,(H3,22,23)(H3,2 4,25)(H,26,27); PHJDIHHRXDMKMB-UHFFFAOYSA-N |
N=C(N)c1ccc(cc1)c1ccc2nc([NH]c2c1)c1ccc( cc1)C(=N)N; c1cc(ccc1c2ccc3c(c2)[nH]c(n3 )c4ccc(cc4)C(=N)N)C(=N)N; NC(=N)c1ccc(cc 1)c2ccc3nc([nH]c3c2)c4ccc(cc4)C(N)=N; [H ]/N=C(/c1ccc(cc1)c2ccc3c(c2)[nH]c(n3)c4c cc(cc4)/C(=N\[H])/N)\N |
4,4'-(1H-benzimidazole-2,6-diyl)di(benzene-1-carboximidamide) |
| 45824 | WFC | 1 | C13 H12 Cl N O3 | InChI=1S/C13H12ClNO3/c14- 9-3-1-7(2-4-9)12-10-5-8(1 3(16)17)6-11(10)18-15-12/ h1-4,8,10-11H,5-6H2,(H,16 ,17)/t8-,10-,11+/m1/s1; QOXMGHPENGRQFZ-IEBDPFPHSA-N |
c1cc(ccc1C2=NO[C@@H]3[C@H]2C[C@H](C3)C(= O)O)Cl; OC(=O)[C@H]1C[C@@H]2ON=C([C@@H]2 C1)c3ccc(Cl)cc3; OC(=O)[CH]1C[CH]2ON=C([ CH]2C1)c3ccc(Cl)cc3; O=C(O)C1CC2C(C1)ON= C2c1ccc(Cl)cc1; c1cc(ccc1C2=NOC3C2CC(C3) C(=O)O)Cl |
(3aS,5R,6aS)-3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-5-carboxylic acid |
| 45825 | WFD CHEMBL4783926 |
2 | C27 H34 N8 O | InChI=1S/C27H34N8O/c1-4-2 6(36)35-11-9-21(10-12-35) 20-5-7-22(8-6-20)27-29-23 (28-24-17-19(2)31-32-24)1 8-25(30-27)34-15-13-33(3) 14-16-34/h4-8,17-18,21H,1 ,9-16H2,2-3H3,(H2,28,29,3 0,31,32); GPGFFJPUFNKAFY-UHFFFAOYSA-N |
CN1CCN(CC1)c2cc(Nc3[nH]nc(C)c3)nc(n2)c4c cc(cc4)C5CCN(CC5)C(=O)C=C; Cc1cc([nH]n1) Nc2cc(nc(n2)c3ccc(cc3)C4CCN(CC4)C(=O)C=C )N5CCN(CC5)C; CN1CCN(CC1)c2nc(nc(c2)Nc3c c(C)nn3)c4ccc(cc4)C5CCN(CC5)C(/C=C)=O |
1-[4-(4-{4-(4-methylpiperazin-1-yl)-6-[(3-methyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}phenyl)piperidin-1-yl]prop-2-en-1-one |
| 45826 | WFE CHEMBL1171647 ZINC000043178353 |
1 | C20 H22 F2 N6 O | InChI=1S/C20H22F2N6O/c1-2 -12-8-24-17-16(12)18(27-1 1-26-17)28-6-5-20(23,10-2 8)9-25-19(29)14-4-3-13(21 )7-15(14)22/h3-4,7-8,11H, 2,5-6,9-10,23H2,1H3,(H,25 ,29)(H,24,26,27)/t20-/m0/ s1; MOZRQQTUYAYCQT-FQEVSTJZSA-N |
CCc1c[nH]c2ncnc(N3CC[C](N)(CNC(=O)c4ccc( F)cc4F)C3)c12; Fc1ccc(c(F)c1)C(=O)NCC4(N )CCN(c2ncnc3c2c(cn3)CC)C4; CCc1c[nH]c2c1 c(ncn2)N3CCC(C3)(CNC(=O)c4ccc(cc4F)F)N; CCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc (F)cc4F)C3)c12; CCc1c[nH]c2c1c(ncn2)N3CC [C@@](C3)(CNC(=O)c4ccc(cc4F)F)N |
N-{[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl}-2,4-difluorobenzamide |
| 45827 | WFF CHEMBL2419303 ZINC000095920792 |
1 | C18 H11 F2 N O4 | InChI=1S/C18H11F2NO4/c19- 10-2-3-11(13(20)6-10)17-1 2(7-25-18(17)23)9-1-4-15- 14(5-9)21-16(22)8-24-15/h 1-6H,7-8H2,(H,21,22); YDHMBCOVDPWSQA-UHFFFAOYSA-N |
Fc1ccc(c(F)c1)C2=C(COC2=O)c3ccc4OCC(=O)N c4c3; c1cc2c(cc1C3=C(C(=O)OC3)c4ccc(cc4F )F)NC(=O)CO2; Fc4ccc(C=3C(=O)OCC=3c2cc1N C(=O)COc1cc2)c(F)c4 |
6-[4-(2,4-difluorophenyl)-5-oxo-2,5-dihydrofuran-3-yl]-2H-1,4-benzoxazin-3(4H)-one |
| 45828 | WFG ZINC000095920588 |
1 | C19 H14 F N O4 | InChI=1S/C19H14FNO4/c1-10 -17(12-4-7-15-14(8-12)21- 16(22)9-24-15)18(19(23)25 -10)11-2-5-13(20)6-3-11/h 2-8,10H,9H2,1H3,(H,21,22) /t10-/m0/s1; FLUKKJOWQPEDIT-JTQLQIEISA-N |
C[C@H]1C(=C(C(=O)O1)c2ccc(cc2)F)c3ccc4c( c3)NC(=O)CO4; CC1C(=C(C(=O)O1)c2ccc(cc2) F)c3ccc4c(c3)NC(=O)CO4; Fc4ccc(C=3C(=O)O C(C=3c2cc1c(OCC(=O)N1)cc2)C)cc4; C[CH]1O C(=O)C(=C1c2ccc3OCC(=O)Nc3c2)c4ccc(F)cc4 ; C[C@@H]1OC(=O)C(=C1c2ccc3OCC(=O)Nc3c2) c4ccc(F)cc4 |
6-[(2S)-4-(4-fluorophenyl)-2-methyl-5-oxo-2,5-dihydrofuran-3-yl]-2H-1,4-benzoxazin-3(4H)-one |
| 45829 | WFH | 1 | C13 H19 N6 O8 P | InChI=1S/C13H19N6O8P/c1-5 (13(22)23)18-28(24,25)26- 2-6-8(20)9(21)12(27-6)19- 4-17-7-10(14)15-3-16-11(7 )19/h3-6,8-9,12,20-21H,2H 2,1H3,(H,22,23)(H2,14,15, 16)(H2,18,24,25)/t5-,6+,8 +,9+,12+/m0/s1; FRQHIZTYMNUOJX-MACXSXHHSA-N |
C[CH](N[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH ]1O)n2cnc3c(N)ncnc23)C(O)=O; C[C@H](N[P] (O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n 2cnc3c(N)ncnc23)C(O)=O; C[C@@H](C(=O)O)N P(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n 2cnc3c2ncnc3N)O)O; CC(C(=O)O)NP(=O)(O)OC C1C(C(C(O1)n2cnc3c2ncnc3N)O)O; O=C(O)C(C )NP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1 O |
(2S)-2-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}propanoic acid (non-preferred name); Alanyl-5'-O-adenosine phosphoramidate |
| 45830 | WFI ZINC000012370598 |
3 | C10 H11 N3 S | InChI=1S/C10H11N3S/c1-7-9 (6-11)14-10(13-7)8-2-4-12 -5-3-8/h2-5H,6,11H2,1H3; HSWRYUZXDMQDGC-UHFFFAOYSA-N |
NCc1sc(nc1C)c1ccncc1; Cc1c(sc(n1)c2ccncc 2)CN; Cc1nc(sc1CN)c2ccncc2 |
1-[4-methyl-2-(pyridin-4-yl)-1,3-thiazol-5-yl]methanamine |
| 45831 | WFJ | 1 | C22 H30 N6 O3 | InChI=1S/C22H30N6O3/c1-2- 16-19(20(23)26-22(24)25-1 6)31-13-14-11-28(12-14)18 -6-4-3-5-17(18)27-9-7-15( 8-10-27)21(29)30/h3-6,14- 15H,2,7-13H2,1H3,(H,29,30 )(H4,23,24,25,26); HUNFOZYRLCOIAK-UHFFFAOYSA-N |
CCc1nc(N)nc(N)c1OC[C@H]2CN(C2)c3ccccc3N4 CC[C@@H](CC4)C(O)=O; CCc1c(c(N)nc(n1)N)O CC2CN(C2)c3c(cccc3)N4CCC(CC4)C(O)=O; CCc 1nc(N)nc(N)c1OC[CH]2CN(C2)c3ccccc3N4CC[C H](CC4)C(O)=O; CCc1c(c(nc(n1)N)N)OCC2CN( C2)c3ccccc3N4CCC(CC4)C(=O)O |
1-[2-(3-{[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]methyl}azetidin-1-yl)phenyl]piperidine-4-carboxylic acid |
| 45832 | WFK | 1 | C13 H13 Cl O4 | InChI=1S/C13H13ClO4/c14-9 -3-1-7(2-4-9)12(16)10-5-8 (13(17)18)6-11(10)15/h1-4 ,8,10-11,15H,5-6H2,(H,17, 18)/t8-,10-,11+/m1/s1; IUNWWIQWYGHVGX-IEBDPFPHSA-N |
O[C@H]1C[C@@H](C[C@H]1C(=O)c2ccc(Cl)cc2) C(O)=O; O=C(C1CC(CC1O)C(=O)O)c1ccc(Cl)cc 1; c1cc(ccc1C(=O)[C@@H]2C[C@H](C[C@@H]2O )C(=O)O)Cl; c1cc(ccc1C(=O)C2CC(CC2O)C(=O )O)Cl; O[CH]1C[CH](C[CH]1C(=O)c2ccc(Cl)c c2)C(O)=O |
(1R,3R,4S)-3-(4-chlorobenzoyl)-4-hydroxycyclopentane-1-carboxylic acid |
| 45833 | WFL | 1 | C14 H23 N6 O6 P | InChI=1S/C14H23N6O6P/c1-2 -3-4-19-27(23,24)25-5-8-1 0(21)11(22)14(26-8)20-7-1 8-9-12(15)16-6-17-13(9)20 /h6-8,10-11,14,21-22H,2-5 H2,1H3,(H2,15,16,17)(H2,1 9,23,24)/t8-,10-,11-,14-/ m1/s1; JCDWYZKYCCUIPS-IDTAVKCVSA-N |
CCCCNP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H] (O1)n2cnc3c2ncnc3N)O)O; CCCCN[P](O)(=O)O C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc 23; CCCCNP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32 )C(O)C1O; CCCCNP(=O)(O)OCC1C(C(C(O1)n2cn c3c2ncnc3N)O)O; CCCCN[P](O)(=O)OC[C@H]1O [C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
5'-O-[(R)-(butylamino)(hydroxy)phosphoryl]adenosine |
| 45834 | WFM CHEMBL4867267 |
1 | C22 H21 Br N6 O4 | InChI=1S/C22H21BrN6O4/c23 -13-7-10-1-2-11(8-14(10)2 8-19(13)25)32-15-3-5-22(3 1)16(30)21(33-17(15)22)29 -6-4-12-18(24)26-9-27-20( 12)29/h1-2,4,6-9,15-17,21 ,30-31H,3,5H2,(H2,25,28)( H2,24,26,27)/t15-,16-,17+ ,21+,22-/m0/s1; ZFKJNZBRQKSTDZ-OKLJIELZSA-N |
c1cc(cc2c1cc(c(n2)N)Br)OC3CCC4(C3OC(C4O) n5ccc6c5ncnc6N)O; Nc1nc2cc(O[CH]3CC[C]4( O)[CH](O)[CH](O[CH]34)n5ccc6c(N)ncnc56)c cc2cc1Br; c1cc(cc2c1cc(c(n2)N)Br)O[C@H]3 CC[C@]4([C@@H]3O[C@H]([C@@H]4O)n5ccc6c5n cnc6N)O; n6c5c(ccc(OC2C1OC(C(O)C1(CC2)O) n4c3ncnc(c3cc4)N)c5)cc(c6N)Br; Nc1nc2cc( O[C@H]3CC[C@]4(O)[C@@H](O)[C@@H](O[C@H]3 4)n5ccc6c(N)ncnc56)ccc2cc1Br |
(2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)oxy]-2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydro-3aH-cyclopenta[b]furan-3,3a-diol |
| 45835 | WFO ZINC000002589021 |
1 | C17 H16 N2 O3 S | InChI=1S/C17H16N2O3S/c1-3 -12(17(21)22)19-9-18-15-1 4(16(19)20)13(10(2)23-15) 11-7-5-4-6-8-11/h4-9,12H, 3H2,1-2H3,(H,21,22)/t12-/ m0/s1; LGPFPZPACCUANZ-LBPRGKRZSA-N |
CCC(C(=O)O)N1C=Nc2c(c(c(s2)C)c3ccccc3)C1 =O; CC[C@@H](C(=O)O)N1C=Nc2c(c(c(s2)C)c3 ccccc3)C1=O; CC[CH](N1C=Nc2sc(C)c(c3cccc c3)c2C1=O)C(O)=O; O=C(O)C(CC)N1C=Nc2sc(C )c(c2C1=O)c1ccccc1; CC[C@H](N1C=Nc2sc(C) c(c3ccccc3)c2C1=O)C(O)=O |
(2S)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)butanoic acid |
| 45836 | WFP ZINC000000113771 |
0 | C9 H9 F2 N O2 | InChI=1S/C9H9F2NO2/c10-6- 1-5(2-7(11)4-6)3-8(12)9(1 3)14/h1-2,4,8H,3,12H2,(H, 13,14)/t8-/m0/s1; QFGMPXZFCIHYIR-QMMMGPOBSA-N |
N[C@@H](Cc1cc(F)cc(F)c1)C(O)=O; c1c(cc(c c1F)F)C[C@@H](C(=O)O)N; N[CH](Cc1cc(F)cc (F)c1)C(O)=O; c1c(cc(cc1F)F)CC(C(=O)O)N |
3,5-difluoro-L-phenylalanine |
| 45837 | WFQ | 2 | C23 H25 N7 O3 | InChI=1S/C23H25N7O3/c1-13 (2)33-20-15(19(31)26-16-6 -25-30-7-14(3)5-24-18(16) 30)8-29-9-17(27-21(29)28- 20)23-10-22(4,11-23)32-12 -23/h5-9,13H,10-12H2,1-4H 3,(H,26,31)/t22-,23-; DEQCXGYERMCXNL-YHBQERECSA-N |
CC(C)Oc1nc2nc(cn2cc1C(=O)Nc3cnn4cc(C)cnc 34)C56COC(C)(C5)C6; Cc1cnc2c(cnn2c1)NC(= O)c3cn4cc(nc4nc3OC(C)C)C56CC(C5)(OC6)C; Cc1cn2ncc(NC(=O)c3cn4cc(nc4nc3OC(C)C)C34 CC(C)(C3)OC4)c2nc1 |
(4S)-2-[(1R,4s)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[(8S)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]-7-[(propan-2-yl)oxy]imidazo[1,2-a]pyrimidine-6-carboxamide |
| 45838 | WFR ZINC000203554445 |
2 | C24 H30 N3 O9 P | InChI=1S/C24H30N3O9P/c1-6 -24(5)20(29)18(35-22(24)2 7-13-12-19(28)25-23(27)31 )14-33-37(32,36-17-10-8-7 -9-11-17)26-16(4)21(30)34 -15(2)3/h1,7-13,15-16,18, 20,22,29H,14H2,2-5H3,(H,2 6,32)(H,25,28,31)/t16-,18 +,20+,22+,24+,37-/m0/s1; HVOMZYITEDRMBB-XSZHHMMYSA-N |
CC(C)OC(=O)C(C)NP(=O)(OCC1C(C(C(O1)N2C=C C(=O)NC2=O)(C)C#C)O)Oc3ccccc3; CC(C)OC(= O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](N2C= CC(=O)NC2=O)[C@](C)(C#C)[C@@H]1O)Oc3cccc c3; C[C@@H](C(=O)OC(C)C)N[P@](=O)(OC[C@@ H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O )(C)C#C)O)Oc3ccccc3; CC(C)OC(=O)[CH](C)N [P](=O)(OC[CH]1O[CH](N2C=CC(=O)NC2=O)[C] (C)(C#C)[CH]1O)Oc3ccccc3; CC(C)OC(=O)C(C )NP(=O)(Oc1ccccc1)OCC1OC(N2C=CC(=O)NC2=O )C(C)(C#C)C1O |
propan-2-yl (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate (non-preferred name) |
| 45839 | WFS CHEMBL4868831 |
1 | C23 H22 Br N5 O4 | InChI=1S/C23H22BrN5O4/c1- 11-14-5-7-29(21(14)27-10- 26-11)22-18(30)23(31)6-4- 17(19(23)33-22)32-13-3-2- 12-8-15(24)20(25)28-16(12 )9-13/h2-3,5,7-10,17-19,2 2,30-31H,4,6H2,1H3,(H2,25 ,28)/t17-,18-,19+,22+,23- /m0/s1; IXRBJOUYPQNPBC-UYIBTEFRSA-N |
Cc1c2ccn(c2ncn1)C3C(C4(CCC(C4O3)Oc5ccc6c c(c(nc6c5)N)Br)O)O; Nc6c(cc5ccc(OC1CCC2( C(O)C(OC12)n4c3c(c(ncn3)C)cc4)O)cc5n6)Br ; Cc1ncnc2n(ccc12)[C@@H]3O[C@@H]4[C@H](C C[C@]4(O)[C@H]3O)Oc5ccc6cc(Br)c(N)nc6c5; Cc1c2ccn(c2ncn1)[C@H]3[C@@H]([C@]4(CC[C @@H]([C@H]4O3)Oc5ccc6cc(c(nc6c5)N)Br)O)O ; Cc1ncnc2n(ccc12)[CH]3O[CH]4[CH](CC[C]4 (O)[CH]3O)Oc5ccc6cc(Br)c(N)nc6c5 |
(2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)oxy]-2-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydro-3aH-cyclopenta[b]furan-3,3a-diol |
| 45840 | WFT | 2 | C25 H29 N5 O S | InChI=1S/C25H29N5OS/c1-14 -2-9-21-22(26)23(32-25(21 )27-14)24(31)29-17-5-3-16 -11-20(8-4-15(16)10-17)30 -12-18-6-7-19(13-30)28-18 /h2,4,8-9,11,17-19,28H,3, 5-7,10,12-13,26H2,1H3,(H, 29,31)/t17-,18-,19+/m0/s1; UZKKSCQGVUDMFY-GBESFXJTSA-N |
Cc1ccc2c(c(sc2n1)C(=O)NC3CCc4cc(ccc4C3)N 5CC6CCC(C5)N6)N; Cc1ccc2c(c(sc2n1)C(=O)N [C@H]3CCc4cc(ccc4C3)N5C[C@H]6CC[C@@H](C5 )N6)N; Cc1ccc2c(N)c(sc2n1)C(=O)N[CH]3CCc 4cc(ccc4C3)N5C[CH]6CC[CH](C5)N6; Cc1ccc2 c(N)c(sc2n1)C(=O)N[C@H]3CCc4cc(ccc4C3)N5 C[C@@H]6CC[C@H](C5)N6 |
3-azanyl-N-[(2S)-6-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methyl-thieno[2,3-b]pyridine-2-carboxamide |
| 45841 | WFU | 2 | C15 H21 N6 O10 P | InChI=1S/C15H21N6O10P/c16 -12-9-13(18-4-17-12)21(5- 19-9)14-11(25)10(24)7(31- 14)3-30-32(28,29)20-6(15( 26)27)1-2-8(22)23/h4-7,10 -11,14,24-25H,1-3H2,(H,22 ,23)(H,26,27)(H2,16,17,18 )(H2,20,28,29)/t6-,7+,10+ ,11+,14+/m0/s1; CKTPKDBUYLAONN-LTOLZBHSSA-N |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(= O)N[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H] 3O; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)( =O)N[CH](CCC(O)=O)C(O)=O)[CH](O)[CH]3O; O=C(O)C(CCC(=O)O)NP(=O)(O)OCC1OC(n2cnc3c (N)ncnc32)C(O)C1O; c1nc(c2c(n1)n(cn2)C3C (C(C(O3)COP(=O)(NC(CCC(=O)O)C(=O)O)O)O)O )N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H ]([C@H](O3)COP(=O)(N[C@@H](CCC(=O)O)C(=O )O)O)O)O)N |
(2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}pentanedioic acid (non-preferred name); Glutamyl-5'-O-adenosine phosphoramidate |
| 45842 | WFV CHEMBL4861625 |
1 | C24 H23 F3 N6 O2 | InChI=1S/C24H23F3N6O2/c25 -14-4-10(5-17-12(14)6-15( 26)21(28)32-17)3-11-1-2-2 4(35)13(11)7-18(20(24)34) 33-8-16(27)19-22(29)30-9- 31-23(19)33/h4-6,8-9,11,1 3,18,20,34-35H,1-3,7H2,(H 2,28,32)(H2,29,30,31)/t11 -,13+,18+,20-,24+/m0/s1; WPRNOFYKKDCQPH-KFDHBNDTSA-N |
Nc1nc2cc(C[C@@H]3CC[C@]4(O)[C@@H](O)[C@@ H](C[C@H]34)n5cc(F)c6c(N)ncnc56)cc(F)c2c c1F; c1c(cc(c2c1nc(c(c2)F)N)F)CC3CCC4(C3 CC(C4O)n5cc(c6c5ncnc6N)F)O; Nc1nc2cc(C[C H]3CC[C]4(O)[CH](O)[CH](C[CH]34)n5cc(F)c 6c(N)ncnc56)cc(F)c2cc1F; n1cnc2c(c1N)c(c n2C3CC4C(CCC4(C3O)O)Cc5cc6c(c(c5)F)cc(c( n6)N)F)F; c1c(cc(c2c1nc(c(c2)F)N)F)C[C@@ H]3CC[C@]4([C@@H]3C[C@H]([C@@H]4O)n5cc(c 6c5ncnc6N)F)O |
(1S,2R,3aR,4S,6aR)-4-[(2-amino-3,5-difluoroquinolin-7-yl)methyl]-2-(4-amino-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydropentalene-1,6a(1H)-diol |
| 45843 | WFW | 1 | C24 H26 N8 O5 | InChI=1S/C24H26N8O5/c1-24 (2,31-23(36)37-12-14-6-4- 3-5-7-14)22-29-16(17(33)2 1(35)30-22)20(34)26-9-11- 32-10-8-15-18(25)27-13-28 -19(15)32/h3-8,10,13,33H, 9,11-12H2,1-2H3,(H,26,34) (H,31,36)(H2,25,27,28)(H, 29,30,35); NCRFYYQIIFPHLD-UHFFFAOYSA-N |
CC(C)(C1=NC(=O)C(=C(N1)C(=O)NCCn2ccc3c2n cnc3N)O)NC(=O)OCc4ccccc4; CC(C)(NC(=O)OC c1ccccc1)C2=NC(=O)C(=C(N2)C(=O)NCCn3ccc4 c(N)ncnc34)O; O=C(OCc1ccccc1)NC(C)(C)C1= NC(=O)C(O)=C(N1)C(=O)NCCn1ccc2c(N)ncnc21 |
benzyl [2-(6-{[2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamoyl}-5-hydroxy-4-oxo-1,4-dihydropyrimidin-2-yl)propan-2-yl]carbamate |
| 45844 | WFX CHEMBL5745726 |
1 | C20 H19 F2 N3 O5 S | InChI=1S/C20H19F2N3O5S/c2 1-20(22)5-3-11-13(7-20)31 -18(14(11)17-23-15(25-30- 17)9-1-2-9)24-16(26)10-4- 6-29-8-12(10)19(27)28/h9H ,1-8H2,(H,24,26)(H,27,28); LVHQJWJYCWGAMI-UHFFFAOYSA-N |
C1CC(Cc2c1c(c(s2)NC(=O)C3=C(COCC3)C(=O)O )c4nc(no4)C5CC5)(F)F; O=C(O)C=1COCCC=1C( =O)Nc1sc2CC(F)(F)CCc2c1c1nc(no1)C1CC1; O C(=O)C1=C(CCOC1)C(=O)Nc2sc3CC(F)(F)CCc3c 2c4onc(n4)C5CC5 |
4-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-5,6-dihydro-2H-pyran-3-carboxylic acid |
| 45845 | WFY CHEMBL4778578 |
1 | C15 H18 Cl F N4 O | InChI=1S/C15H18ClFN4O/c1- 8-6-21(9(2)15(17)3-4-19-7 -15)14-12(8)10(16)5-11(20 -14)13(18)22/h5-6,9,19H,3 -4,7H2,1-2H3,(H2,18,22)/t 9-,15-/m0/s1; HDYFVAJZXGMYBL-VFZGTOFNSA-N |
Cc1cn(c2c1c(cc(n2)C(=O)N)Cl)C(C)C3(CCNC3 )F; C[CH](n1cc(C)c2c(Cl)cc(nc12)C(N)=O)[ C]3(F)CCNC3; Clc1cc(C(=O)N)nc2c1c(C)cn2C (C)C3(CNCC3)F; Cc1cn(c2c1c(cc(n2)C(=O)N) Cl)[C@@H](C)[C@@]3(CCNC3)F; C[C@H](n1cc( C)c2c(Cl)cc(nc12)C(N)=O)[C@]3(F)CCNC3 |
4-chloro-1-{(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl}-3-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide |
| 45846 | WFZ | 0 | C16 H12 N4 O4 S2 | InChI=1S/C16H12N4O4S2/c1- 7(17)13-19-10(5-25-13)12- 8(15(21)22)3-4-9(18-12)14 -20-11(6-26-14)16(23)24-2 /h3-6H,1,17H2,2H3,(H,21,2 2); FUUBBTGWWUXAJF-UHFFFAOYSA-N |
COC(=O)c1csc(n1)c2ccc(c(n2)c3csc(n3)C(=C )N)C(=O)O; COC(=O)c1csc(n1)c2ccc(C(O)=O) c(n2)c3csc(n3)C(N)=C |
2-[2-(1-azanylethenyl)-1,3-thiazol-4-yl]-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)pyridine-3-carboxylic acid |
| 45847 | WG0 CHEMBL4787328 ZINC000114744785 |
0 | C19 H17 Cl N4 O2 S | InChI=1S/C19H17ClN4O2S/c1 -9-10(2)27-19-16(9)17(12- 4-6-13(20)7-5-12)21-14(8- 15(25)26)18-23-22-11(3)24 (18)19/h4-7,14H,8H2,1-3H3 ,(H,25,26)/t14-/m0/s1; LJOSBOOJFIRCSO-AWEZNQCLSA-N |
Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)O)c4c cc(cc4)Cl)C; O=C(O)CC1N=C(c2ccc(Cl)cc2)c 2c(C)c(C)sc2n2c(C)nnc21; Cc1sc2n3c(C)nnc 3[C@H](CC(O)=O)N=C(c4ccc(Cl)cc4)c2c1C; C c1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)O) c4ccc(cc4)Cl)C; Cc1sc2n3c(C)nnc3[CH](CC( O)=O)N=C(c4ccc(Cl)cc4)c2c1C |
[(6S,10P)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid |
| 45848 | WG1 CHEMBL4446357 DB18967 |
1 | C20 H27 F2 N5 O4 S | InChI=1S/C20H27F2N5O4S/c1 -20(29)7-3-4-15(20)27-17- 12(10-14(16(21)22)18(27)2 8)11-23-19(25-17)24-13-5- 8-26(9-6-13)32(2,30)31/h1 0-11,13,15-16,29H,3-9H2,1 -2H3,(H,23,24,25)/t15-,20 -/m1/s1; QIEKHLDZKRQLLN-FOIQADDNSA-N |
CC1(CCCC1N2c3c(cnc(n3)NC4CCN(CC4)S(=O)(= O)C)C=C(C2=O)C(F)F)O; C[C]1(O)CCC[CH]1N2 C(=O)C(=Cc3cnc(NC4CCN(CC4)[S](C)(=O)=O)n c23)C(F)F; C[C@]1(CCC[C@H]1N2c3c(cnc(n3) NC4CCN(CC4)S(=O)(=O)C)C=C(C2=O)C(F)F)O; C[C@@]1(O)CCC[C@H]1N2C(=O)C(=Cc3cnc(NC4C CN(CC4)[S](C)(=O)=O)nc23)C(F)F; c2nc(NC1 CCN(CC1)S(C)(=O)=O)nc3c2C=C(C(N3C4CCCC4( C)O)=O)C(F)F |
6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one |
| 45849 | WG3 | 1 | C18 H17 N3 O4 | InChI=1S/C18H17N3O4/c22-1 6(11-5-3-6-12(11)18(23)24 )19-14-7-2-1-4-13(14)17-2 0-15(21-25-17)10-8-9-10/h 1-2,4,7,10H,3,5-6,8-9H2,( H,19,22)(H,23,24); TZPBRECIFDSTLA-UHFFFAOYSA-N |
c1ccc(c(c1)c2nc(no2)C3CC3)NC(=O)C4=C(CCC 4)C(=O)O; O=C(O)C=1CCCC=1C(=O)Nc1ccccc1c 1nc(no1)C1CC1; OC(=O)C1=C(CCC1)C(=O)Nc2c cccc2c3onc(n3)C4CC4 |
2-{[(2M)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl}cyclopent-1-ene-1-carboxylic acid |
| 45850 | WG4 | 8 | C20 H25 N7 O S | InChI=1S/C20H25N7OS/c1-14 -9-17(24-18-21-5-8-27(14) 18)26-7-4-20(13-26)3-6-25 (12-20)11-16-10-22-19(29- 16)23-15(2)28/h5,8-10H,3- 4,6-7,11-13H2,1-2H3,(H,22 ,23,28)/t20-/m0/s1; RJDUUKXZMXIWIE-FQEVSTJZSA-N |
Cc1cc(nc2n1ccn2)N3CC[C@@]4(C3)CCN(C4)Cc5 cnc(s5)NC(=O)C; CC(=O)Nc1sc(cn1)CN5CCC2( CN(CC2)c4cc(C)n3ccnc3n4)C5; CC(=O)Nc1sc( CN2CC[C@]3(CCN(C3)c4cc(C)n5ccnc5n4)C2)cn 1; CC(=O)Nc1sc(CN2CC[C]3(CCN(C3)c4cc(C)n 5ccnc5n4)C2)cn1; Cc1cc(nc2n1ccn2)N3CCC4( C3)CCN(C4)Cc5cnc(s5)NC(=O)C |
N-(5-{[(5S)-7-(5-methylimidazo[1,2-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide |
| 45851 | WG5 CHEMBL461939 ZINC000000966859 |
2 | C18 H10 F3 N O3 S2 | InChI=1S/C18H10F3NO3S2/c1 9-18(20,21)12-2-1-3-13(9- 12)22-15(23)14(27-17(22)2 6)8-10-4-6-11(7-5-10)16(2 4)25/h1-9H,(H,24,25)/b14- 8-; JIMHYXZZCWVCMI-ZSOIEALJSA-N |
c1cc(cc(c1)N2C(=O)C(=Cc3ccc(cc3)C(=O)O)S C2=S)C(F)(F)F; c1cc(cc(c1)N2C(=O)/C(=C/c 3ccc(cc3)C(=O)O)/SC2=S)C(F)(F)F; OC(=O)c 1ccc(cc1)C=C2SC(=S)N(C2=O)c3cccc(c3)C(F) (F)F; OC(=O)c1ccc(cc1)\C=C\2SC(=S)N(C\2= O)c3cccc(c3)C(F)(F)F; S=C1S\C(=C/c2ccc(c c2)C(=O)O)C(=O)N1c1cccc(c1)C(F)(F)F |
4-[(Z)-{(3M)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene}methyl]benzoic acid |
| 45852 | WG6 CHEMBL1259059 DB08934 ZINC000100074252 |
2 | C22 H29 F N3 O9 P | InChI=1S/C22H29FN3O9P/c1- 13(2)33-19(29)14(3)25-36( 31,35-15-8-6-5-7-9-15)32- 12-16-18(28)22(4,23)20(34 -16)26-11-10-17(27)24-21( 26)30/h5-11,13-14,16,18,2 0,28H,12H2,1-4H3,(H,25,31 )(H,24,27,30)/t14-,16+,18 +,20+,22+,36-/m0/s1; TTZHDVOVKQGIBA-IQWMDFIBSA-N |
C[C@@H](C(=O)OC(C)C)N[P@](=O)(OC[C@@H]1[ C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O)(C) F)O)Oc3ccccc3; CC(C)OC(=O)C(C)NP(=O)(OCC 1C(C(C(O1)N2C=CC(=O)NC2=O)(C)F)O)Oc3cccc c3; CC(C)OC(=O)[CH](C)N[P](=O)(OC[CH]1O[ CH](N2C=CC(=O)NC2=O)[C](C)(F)[CH]1O)Oc3c cccc3; CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C @H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C @@H]1O)Oc3ccccc3; CC(C)OC(=O)C(C)NP(=O)( Oc1ccccc1)OCC1OC(N2C=CC(=O)NC2=O)C(C)(F) C1O |
Sofosbuvir |
| 45853 | WG7 CHEMBL2414703 ZINC000096282369 |
1 | C10 H15 N4 O4 P | InChI=1S/C10H15N4O4P/c15- 10-9-8(13-6-14-10)7(5-12- 9)4-11-2-1-3-19(16,17)18/ h5-6,11-12H,1-4H2,(H,13,1 4,15)(H2,16,17,18); BYPYXSLOGVUHEY-UHFFFAOYSA-N |
C(CCNCc2cnc1C(NC=Nc12)=O)P(O)(O)=O; c1c( c2c([nH]1)C(=O)NC=N2)CNCCCP(=O)(O)O; O[P ](O)(=O)CCCNCc1c[nH]c2C(=O)NC=Nc12 |
(3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}propyl)phosphonic acid |
| 45854 | WG8 CHEMBL3427183 ZINC000263620855 |
2 | C13 H10 N2 O3 S | InChI=1S/C13H10N2O3S/c16- 10-3-1-2-7-4-5-8(14-11(7) 10)12-15-9(6-19-12)13(17) 18/h1-5,9,16H,6H2,(H,17,1 8)/t9-/m1/s1; ORCRDPGEVSKAFA-SECBINFHSA-N |
OC(=O)[C@H]1CSC(=N1)c2ccc3cccc(O)c3n2; c 1cc2ccc(nc2c(c1)O)C3=NC(CS3)C(=O)O; c1cc 2ccc(nc2c(c1)O)C3=N[C@H](CS3)C(=O)O; O=C (O)C1N=C(SC1)c2nc3c(cc2)cccc3O; OC(=O)[C H]1CSC(=N1)c2ccc3cccc(O)c3n2 |
(4S)-2-(8-hydroxyquinolin-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid |
| 45855 | WGA ZINC000279562157 |
0 | C11 H15 F N2 O | InChI=1S/C11H15FN2O/c1-11 (2)7-14(6-9(11)15)10-8(12 )4-3-5-13-10/h3-5,9,15H,6 -7H2,1-2H3/t9-/m1/s1; UEGVWHVSUHDHHI-SECBINFHSA-N |
CC1(C)CN(C[C@H]1O)c2ncccc2F; c2ccnc(N1CC (C(C)(C1)C)O)c2F; CC1(CN(CC1O)c2c(cccn2) F)C; CC1(CN(C[C@H]1O)c2c(cccn2)F)C; CC1( C)CN(C[CH]1O)c2ncccc2F |
(3S)-1-(3-fluoropyridin-2-yl)-4,4-dimethylpyrrolidin-3-ol |
| 45856 | WGB | 0 | C10 H13 N2 O4 | InChI=1S/C10H13N2O4/c1-11 -9(10(13)14)6-7-2-4-8(5-3 -7)12(15)16/h2-5,9,11H,6H 2,1H3,(H,13,14)(H,15,16)/ q-1/t9-/m0/s1; WJFGDHYNMQDFBH-VIFPVBQESA-N |
CNC(Cc1ccc(cc1)[N-](=O)O)C(=O)O; CN[CH]( Cc1ccc(cc1)[N-](O)=O)C(O)=O; CN[C@@H](Cc 1ccc(cc1)[N-](O)=O)C(O)=O; CN[C@@H](Cc1c cc(cc1)[N-](=O)O)C(=O)O |
(2~{S})-2-(methylamino)-3-[4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]propanoic acid |
| 45857 | WGD ZINC000238856200 |
5 | C10 H16 F N3 S | InChI=1S/C10H16FN3S/c1-7- 13-9(6-15-7)5-14-4-8(11)2 -10(14)3-12/h6,8,10H,2-5, 12H2,1H3/t8-,10-/m0/s1; VIPXLPYFNQHHKS-WPRPVWTQSA-N |
n1c(C)scc1CN2CC(F)CC2CN; Cc1nc(cs1)CN2CC (CC2CN)F; Cc1scc(CN2C[CH](F)C[CH]2CN)n1; Cc1scc(CN2C[C@@H](F)C[C@H]2CN)n1; Cc1nc (cs1)CN2C[C@H](C[C@H]2CN)F |
1-{(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl}methanamine |
| 45858 | WGE | 1 | C24 H33 N3 O5 | InChI=1S/C24H33N3O5/c28-1 4-19(12-18-8-11-25-21(18) 29)26-22(30)20-13-24(9-4- 5-10-24)16-27(20)23(31)32 -15-17-6-2-1-3-7-17/h1-3, 6-7,18-20,28H,4-5,8-16H2, (H,25,29)(H,26,30)/t18-,1 9-,20-/m0/s1; UPLVOZIJJKLXEQ-UFYCRDLUSA-N |
c1ccc(cc1)COC(=O)N2CC3(CCCC3)C[C@H]2C(=O )N[C@@H](C[C@@H]4CCNC4=O)CO; OC[CH](C[CH ]1CCNC1=O)NC(=O)[CH]2CC3(CCCC3)CN2C(=O)O Cc4ccccc4; OC[C@H](C[C@@H]1CCNC1=O)NC(=O )[C@@H]2CC3(CCCC3)CN2C(=O)OCc4ccccc4; O= C1NCCC1CC(CO)NC(=O)C1CC2(CCCC2)CN1C(=O)O Cc1ccccc1; c1ccc(cc1)COC(=O)N2CC3(CCCC3) CC2C(=O)NC(CC4CCNC4=O)CO |
benzyl (3S)-3-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-2-azaspiro[4.4]nonane-2-carboxylate |
| 45859 | WGF | 3 | C26 H29 F2 N7 O3 | InChI=1S/C26H29F2N7O3/c1- 4-21(36)33-11-15(9-16(33) 12-38-3)35-26(30-2)22(25( 29)37)19(32-35)8-7-17-18( 27)10-20-24(23(17)28)31-1 3-34(20)14-5-6-14/h10,13- 16,30H,4-6,9,11-12H2,1-3H 3,(H2,29,37)/t15-,16+/m0/ s1; RRMTYWXBLAOFBY-JKSUJKDBSA-N |
CCC(=O)N1C[C@H](C[C@@H]1COC)n2c(c(c(n2)C #Cc3c(cc4c(c3F)ncn4C5CC5)F)C(=O)N)NC; CC C(=O)N1CC(CC1COC)n1nc(C#Cc2c(F)cc3n(cnc3 c2F)C2CC2)c(c1NC)C(N)=O; CCC(=O)N1C[CH]( C[CH]1COC)n2nc(C#Cc3c(F)cc4n(cnc4c3F)C5C C5)c(C(N)=O)c2NC; CCC(=O)N1C[C@H](C[C@@H ]1COC)n2nc(C#Cc3c(F)cc4n(cnc4c3F)C5CC5)c (C(N)=O)c2NC; CCC(=O)N1CC(CC1COC)n2c(c(c (n2)C#Cc3c(cc4c(c3F)ncn4C5CC5)F)C(=O)N)N C |
3-[(1-cyclopropyl-4,6-difluoro-1H-benzimidazol-5-yl)ethynyl]-1-[(3R,5R)-5-(methoxymethyl)-1-propanoylpyrrolidin-3-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide; KIN-3248 |
| 45860 | WGG CHEMBL3337869 |
2 | C17 H15 N3 O3 | InChI=1S/C17H15N3O3/c1-23 -12-6-4-5-11(9-12)10-18-1 7(22)15-19-14-8-3-2-7-13( 14)16(21)20-15/h2-9H,10H2 ,1H3,(H,18,22)(H,19,20,21 ); AARSEFXVCWMMKV-UHFFFAOYSA-N |
COc1cccc(CNC(=O)C2=Nc3ccccc3C(=O)N2)c1; COc1cccc(c1)CNC(=O)C2=Nc3ccccc3C(=O)N2; O=C(C2=Nc1c(cccc1)C(=O)N2)NCc3cccc(OC)c3 |
N-(3-methoxybenzyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide |
| 45861 | WGH CHEMBL5570396 |
2 | C17 H11 I3 O3 | InChI=1S/C17H11I3O3/c1-2- 12-15(14-9(18)4-3-5-13(14 )23-12)16(21)8-6-10(19)17 (22)11(20)7-8/h3-7,22H,2H 2,1H3; CIPAOTDUDSOTHT-UHFFFAOYSA-N |
CCc1oc2cccc(I)c2c1C(=O)c3cc(I)c(O)c(I)c3 ; CCc1c(c2c(o1)cccc2I)C(=O)c3cc(c(c(c3)I )O)I |
[3,5-bis(iodanyl)-4-oxidanyl-phenyl]-(2-ethyl-4-iodanyl-1-benzofuran-3-yl)methanone |
| 45862 | WGI | 1 | C25 H35 N3 O5 | InChI=1S/C25H35N3O5/c29-1 5-20(13-19-9-12-26-22(19) 30)27-23(31)21-14-25(10-5 -2-6-11-25)17-28(21)24(32 )33-16-18-7-3-1-4-8-18/h1 ,3-4,7-8,19-21,29H,2,5-6, 9-17H2,(H,26,30)(H,27,31) /t19-,20-,21-/m0/s1; FJAFSQQJWASIET-ACRUOGEOSA-N |
O=C1NCCC1CC(CO)NC(=O)C1CC2(CCCCC2)CN1C(= O)OCc1ccccc1; c1ccc(cc1)COC(=O)N2CC3(CCC CC3)CC2C(=O)NC(CC4CCNC4=O)CO; OC[CH](C[C H]1CCNC1=O)NC(=O)[CH]2CC3(CCCCC3)CN2C(=O )OCc4ccccc4; OC[C@H](C[C@@H]1CCNC1=O)NC( =O)[C@@H]2CC3(CCCCC3)CN2C(=O)OCc4ccccc4; c1ccc(cc1)COC(=O)N2CC3(CCCCC3)C[C@H]2C( =O)N[C@@H](C[C@@H]4CCNC4=O)CO |
benzyl (3S)-3-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-2-azaspiro[4.5]decane-2-carboxylate |
| 45863 | WGJ CHEMBL5573622 |
2 | C17 H10 Cl2 I2 O3 | InChI=1S/C17H10Cl2I2O3/c1 -2-12-14(13-8(18)3-4-9(19 )17(13)24-12)15(22)7-5-10 (20)16(23)11(21)6-7/h3-6, 23H,2H2,1H3; IRLOWOFOTVYBRR-UHFFFAOYSA-N |
CCc1oc2c(Cl)ccc(Cl)c2c1C(=O)c3cc(I)c(O)c (I)c3; CCc1c(c2c(ccc(c2o1)Cl)Cl)C(=O)c3c c(c(c(c3)I)O)I |
[4,7-bis(chloranyl)-2-ethyl-1-benzofuran-3-yl]-[3,5-bis(iodanyl)-4-oxidanyl-phenyl]methanone |
| 45864 | WGK ZINC000016671363 |
1 | C20 H26 N2 O4 | InChI=1S/C20H26N2O4/c1-5- 26-20(23)14-6-8-22(9-7-14 )18-10-13(2)19-16(21-18)1 1-15(24-3)12-17(19)25-4/h 10-12,14H,5-9H2,1-4H3; QMSAXOQPCCJWDP-UHFFFAOYSA-N |
CCOC(=O)C1CCN(CC1)c2cc(c3c(n2)cc(cc3OC)O C)C; O=C(OCC)C1CCN(CC1)c1nc2cc(OC)cc(OC) c2c(C)c1; CCOC(=O)C1CCN(CC1)c2cc(C)c3c(O C)cc(OC)cc3n2 |
ethyl 1-(5,7-dimethoxy-4-methylquinolin-2-yl)piperidine-4-carboxylate |
| 45865 | WGL | 2 | C12 H18 N2 O2 S | InChI=1S/C12H18N2O2S/c1-2 -17-12-13-10(15)8-11(16)1 4(12)9-6-4-3-5-7-9/h9H,2- 8H2,1H3; NOSDCGFVVOLULR-UHFFFAOYSA-N |
CCSC1=NC(=O)CC(=O)N1C2CCCCC2; CCSC1=NC(= O)CC(=O)N1C1CCCCC1 |
1-cyclohexyl-2-(ethylsulfanyl)pyrimidine-4,6(1H,5H)-dione |
| 45866 | WGM ZINC000279562157 |
2 | C11 H15 F N2 O | InChI=1S/C11H15FN2O/c1-11 (2)7-14(6-9(11)15)10-8(12 )4-3-5-13-10/h3-5,9,15H,6 -7H2,1-2H3/t9-/m1/s1; UEGVWHVSUHDHHI-SECBINFHSA-N |
CC1(CN(C[C@@H]1O)c2c(cccn2)F)C; CC1(CN(C C1O)c2c(cccn2)F)C; n1cccc(c1N2CC(O)C(C)( C2)C)F; CC1(C)CN(C[CH]1O)c2ncccc2F; CC1( C)CN(C[C@@H]1O)c2ncccc2F |
(3S)-1-(3-fluoropyridin-2-yl)-4,4-dimethylpyrrolidin-3-ol |
| 45867 | WGN | 1 | C17 H34 O2 S | InChI=1S/C17H34O2S/c1-4-5 -6-7-8-9-10-11-12-13-14-2 0-16(3)15(2)17(18)19/h15- 16H,4-14H2,1-3H3,(H,18,19 )/t15-,16-/m1/s1; YKCSGXHNGYGGRC-HZPDHXFCSA-N |
CCCCCCCCCCCCSC(C)C(C)C(=O)O; CCCCCCCCCCC CS[CH](C)[CH](C)C(O)=O; CCCCCCCCCCCCS[C@ H](C)[C@@H](C)C(=O)O; CCCCCCCCCCCCS[C@H] (C)[C@@H](C)C(O)=O |
(2S,3R)-3-dodecylsulfanyl-2-methyl-butanoic acid |
| 45868 | WGO | 2 | C24 H36 F N3 O9 S | InChI=1S/C24H36FN3O9S/c1- 14(2)11-18(28-23(32)36-13 -24(3,4)37-17-7-5-16(25)6 -8-17)21(30)27-19(22(31)3 8(33,34)35)12-15-9-10-26- 20(15)29/h5-8,14-15,18-19 ,22,31H,9-13H2,1-4H3,(H,2 6,29)(H,27,30)(H,28,32)(H ,33,34,35)/t15-,18-,19-,2 2+/m0/s1; QTWROJFQZPJPGQ-SXTKRDDTSA-N |
CC(C)CC(NC(=O)OCC(C)(C)Oc1ccc(F)cc1)C(=O )NC(CC1CCNC1=O)C(O)S(=O)(=O)O; CC(C)C[CH ](NC(=O)OCC(C)(C)Oc1ccc(F)cc1)C(=O)N[CH] (C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O; CC(C )C[C@H](NC(=O)OCC(C)(C)Oc1ccc(F)cc1)C(=O )N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)( =O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S( =O)(=O)O)NC(=O)OCC(C)(C)Oc2ccc(cc2)F; 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)Oc2ccc (cc2)F |
N~2~-{[2-(4-fluorophenoxy)-2-methylpropoxy]carbonyl}-N-{(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide |
| 45869 | WGP ZINC000003634729 |
2 | C10 H14 N2 O | InChI=1S/C10H14N2O/c1-12( 2)10(13)8-11-9-6-4-3-5-7- 9/h3-7,11H,8H2,1-2H3; MLCBUWNEWJFXJX-UHFFFAOYSA-N |
N(CC(N(C)C)=O)c1ccccc1; CN(C)C(=O)CNc1cc ccc1 |
N,N-dimethyl-N~2~-phenylglycinamide |
| 45870 | WGQ CHEMBL1531249 ZINC000018254737 |
1 | C11 H10 Cl N3 S | InChI=1S/C11H10ClN3S/c1-2 -6-15-10(13-14-11(15)16)8 -4-3-5-9(12)7-8/h2-5,7H,1 ,6H2,(H,14,16); WPVJPFLNVCGFQS-UHFFFAOYSA-N |
Clc1cccc(c1)C2=NNC(=S)N2CC=C; C=CCN1C(=N NC1=S)c2cccc(c2)Cl; Clc1cccc(c1)C1=NNC(= S)N1CC=C |
(5P)-5-(3-chlorophenyl)-4-(prop-2-en-1-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione |
| 45871 | WGR ZINC000168845608 |
1 | C47 H75 N5 O8 | InChI=1S/C47H75N5O8/c1-4- 5-6-7-8-9-10-11-12-13-14- 15-16-17-18-19-20-31-41(5 4)48-32-25-24-29-39(45(57 )60-36(2)34-42(55)50-38-2 8-23-26-33-49-43(38)56)51 -46(58)47(3)35-59-44(52-4 7)37-27-21-22-30-40(37)53 /h20-22,27,30-31,36,38-39 ,53H,4-19,23-26,28-29,32- 35H2,1-3H3,(H,48,54)(H,49 ,56)(H,50,55)(H,51,58)/b3 1-20-/t36-,38+,39+,47+/m1 /s1; JLBSVDZUWJLOCF-ZLKQSCCRSA-N |
CCCCCCCCCCCCCCCCCC=CC(=O)NCCCCC(C(=O)OC( C)CC(=O)NC1CCCCNC1=O)NC(=O)C2(COC(=N2)c3 ccccc3O)C; CCCCCCCCCCCCCCCCC\C=C/C(=O)NC CCC[C@H](NC(=O)[C@]1(C)COC(=N1)c2ccccc2O )C(=O)O[C@H](C)CC(=O)N[C@H]3CCCCNC3=O; O =C(NC(CCCCNC(=O)/C=C\CCCCCCCCCCCCCCCCC)C (=O)OC(C)CC(=O)NC1CCCCNC1=O)C1(C)N=C(OC1 )c1ccccc1O; CCCCCCCCCCCCCCCCCC=CC(=O)NCC CC[CH](NC(=O)[C]1(C)COC(=N1)c2ccccc2O)C( =O)O[CH](C)CC(=O)N[CH]3CCCCNC3=O; CCCCCC CCCCCCCCCCC/C=C\C(=O)NCCCC[C@@H](C(=O)O[ C@H](C)CC(=O)N[C@H]1CCCCNC1=O)NC(=O)[C@@ ]2(COC(=N2)c3ccccc3O)C |
dideoxymycobactin-838; (2R)-4-oxo-4-{[(3S)-2-oxoazepan-3-yl]amino}butan-2-yl N~2~-[(4S)-2-(2-hydroxyphenyl)-4-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]-N~6~-[(2Z)-icos-2-enoyl]-L-lysinate |
| 45872 | WGS ZINC000082545061 |
1 | C11 H15 F N2 O | InChI=1S/C11H15FN2O/c12-1 0-2-1-5-13-11(10)14-8-9-3 -6-15-7-4-9/h1-2,5,9H,3-4 ,6-8H2,(H,13,14); RDLLIXJKRKAZRZ-UHFFFAOYSA-N |
c1cc(c(nc1)NCC2CCOCC2)F; Fc1cccnc1NCC2CC OCC2; N(c1c(F)cccn1)CC2CCOCC2 |
3-fluoro-N-[(oxan-4-yl)methyl]pyridin-2-amine |
| 45873 | WGT CHEMBL1555771 ZINC000000117483 |
1 | C11 H11 N O2 S2 | InChI=1S/C11H11NO2S2/c1-2 -14-11(13)9-7(6-16-10(9)1 2)8-4-3-5-15-8/h3-6H,2,12 H2,1H3; AKFDBWIUWIWHRK-UHFFFAOYSA-N |
CCOC(=O)c1c(csc1N)c2cccs2; CCOC(=O)c1c(N )scc1c2sccc2; CCOC(=O)c1c(csc1N)c2sccc2 |
ethyl 5'-amino[2,3'-bithiophene]-4'-carboxylate |
| 45874 | WGU | 2 | C24 H36 F N3 O9 S | InChI=1S/C24H36FN3O9S/c1- 14(2)11-18(28-23(32)36-13 -24(3,4)37-17-7-5-16(25)6 -8-17)21(30)27-19(22(31)3 8(33,34)35)12-15-9-10-26- 20(15)29/h5-8,14-15,18-19 ,22,31H,9-13H2,1-4H3,(H,2 6,29)(H,27,30)(H,28,32)(H ,33,34,35)/t15-,18-,19-,2 2-/m0/s1; QTWROJFQZPJPGQ-BCSOYYNPSA-N |
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)Oc2 ccc(cc2)F; CC(C)CC(NC(=O)OCC(C)(C)Oc1ccc (F)cc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O ; CC(C)C[CH](NC(=O)OCC(C)(C)Oc1ccc(F)cc1 )C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)( =O)=O; CC(C)C[C@H](NC(=O)OCC(C)(C)Oc1ccc (F)cc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@ H](O)[S](O)(=O)=O; CC(C)CC(C(=O)NC(CC1CC NC1=O)C(O)S(=O)(=O)O)NC(=O)OCC(C)(C)Oc2c cc(cc2)F |
(1S,2S)-2-[(N-{[2-(4-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 45875 | WGV CHEMBL1907130 ZINC000001240297 |
1 | C14 H17 N | InChI=1S/C14H17N/c1-3-8-1 4(9-4-1)10-7-13-15-11-5-2 -6-12-15/h1,3-4,8-9H,2,5- 6,11-13H2; PJMAQEATSLLDCR-UHFFFAOYSA-N |
c1ccccc1C#CCN2CCCCC2; c1ccc(cc1)C#CCN2CC CCC2; C1CCN(CC1)CC#Cc2ccccc2 |
1-(3-phenylprop-2-yn-1-yl)piperidine |
| 45876 | WGW | 1 | C12 H9 Cl2 N3 O3 | InChI=1S/C12H9Cl2N3O3/c13 -6-1-2-9(8(14)3-6)16-10(1 8)4-7-5-11(19)17-12(20)15 -7/h1-3H,4-5H2,(H,16,18)( H,17,19,20); XZSIDAGQLQFSBS-UHFFFAOYSA-N |
c1cc(c(cc1Cl)Cl)NC(=O)CC2=NC(=O)NC(=O)C2 ; Clc1ccc(NC(=O)CC2=NC(=O)NC(=O)C2)c(Cl) c1; O=C1N=C(CC(=O)Nc2ccc(Cl)cc2Cl)CC(=O) N1 |
N-(2,4-dichlorophenyl)-2-(2,6-dioxo-1,2,5,6-tetrahydropyrimidin-4-yl)acetamide |
| 45877 | WGX CHEMBL4282532 ZINC000015734341 |
2 | C25 H30 N4 O4 S | InChI=1S/C25H30N4O4S/c1-2 7-22-15-20(26-34(32,33)19 -11-10-17-8-4-5-9-18(17)1 4-19)21(29-12-6-3-7-13-29 )16-23(22)28(2)25(31)24(2 7)30/h10-11,14-16,26H,3-9 ,12-13H2,1-2H3; CUHWZFQJNZKBNU-UHFFFAOYSA-N |
CN1C(=O)C(=O)N(C)c2cc(N3CCCCC3)c(N[S](=O )(=O)c4ccc5CCCCc5c4)cc12; CN1c2cc(c(cc2N (C(=O)C1=O)C)N3CCCCC3)NS(=O)(=O)c4ccc5c( c4)CCCC5 |
~{N}-[1,4-dimethyl-2,3-bis(oxidanylidene)-7-piperidin-1-yl-quinoxalin-6-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide |
| 45878 | WGY CHEMBL278395 ZINC000000381801 |
3 | C9 H12 N2 O3 S | InChI=1S/C9H12N2O3S/c1-2- 9(12)11-7-3-5-8(6-4-7)15( 10,13)14/h3-6H,2H2,1H3,(H ,11,12)(H2,10,13,14); KEFCIQSZJXXOLO-UHFFFAOYSA-N |
CCC(=O)Nc1ccc(cc1)S(=O)(=O)N; CCC(=O)Nc1 ccc(cc1)[S](N)(=O)=O; NS(c1ccc(cc1)NC(=O )CC)(=O)=O |
N-(4-sulfamoylphenyl)propanamide |
| 45879 | WGZ CHEMBL1615278 ZINC000059716256 |
1 | C27 H27 F3 N4 O3 S | InChI=1S/C27H27F3N4O3S/c1 -16(19-5-3-4-6-20(19)27(2 8,29)30)36-23-14-24(38-25 (23)26(31)35)34-15-32-21- 8-7-18(13-22(21)34)37-17- 9-11-33(2)12-10-17/h3-8,1 3-17H,9-12H2,1-2H3,(H2,31 ,35)/t16-/m1/s1; SWIVJTVGOIXUKC-MRXNPFEDSA-N |
CC(c1ccccc1C(F)(F)F)Oc2cc(sc2C(=O)N)n3cn c4c3cc(cc4)OC5CCN(CC5)C; C[CH](Oc1cc(sc1 C(N)=O)n2cnc3ccc(OC4CCN(C)CC4)cc23)c5ccc cc5C(F)(F)F; FC(F)(F)c1ccccc1C(Oc5c(sc(n 4cnc3ccc(OC2CCN(C)CC2)cc34)c5)C(=O)N)C; C[C@H](c1ccccc1C(F)(F)F)Oc2cc(sc2C(=O)N) n3cnc4c3cc(cc4)OC5CCN(CC5)C; C[C@@H](Oc1 cc(sc1C(N)=O)n2cnc3ccc(OC4CCN(C)CC4)cc23 )c5ccccc5C(F)(F)F |
5-{6-[(1-METHYLPIPERIDIN-4-YL)OXY]-1H-BENZIMIDAZOL-1-YL}-3-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}THIOPHENE-2-CARBOXAMIDE |
| 45880 | WH0 | 2 | C17 H10 F2 I2 O3 | InChI=1S/C17H10F2I2O3/c1- 2-12-14(13-8(18)3-4-9(19) 17(13)24-12)15(22)7-5-10( 20)16(23)11(21)6-7/h3-6,2 3H,2H2,1H3; FBPUWOHFAQANOC-UHFFFAOYSA-N |
CCc1c(c2c(ccc(c2o1)F)F)C(=O)c3cc(c(c(c3) I)O)I; CCc1oc2c(F)ccc(F)c2c1C(=O)c3cc(I) c(O)c(I)c3 |
[3,5-bis(iodanyl)-4-oxidanyl-phenyl]-[2-ethyl-4,7-bis(fluoranyl)-1-benzofuran-3-yl]methanone |
| 45881 | WH1 ZINC000000859193 |
2 | C15 H16 N2 O | InChI=1S/C15H16N2O/c1-17( 12-10-14-9-5-6-11-16-14)1 5(18)13-7-3-2-4-8-13/h2-9 ,11H,10,12H2,1H3; ODNBJUNZVHSOQB-UHFFFAOYSA-N |
CN(CCc1ccccn1)C(=O)c2ccccc2; n1c(cccc1)C CN(C(=O)c2ccccc2)C |
N-methyl-N-[2-(pyridin-2-yl)ethyl]benzamide |
| 45882 | WH2 CHEMBL2443262 DB14881 ZINC000096940334 |
1 | C22 H30 N2 O2 S | InChI=1S/C22H30N2O2S/c1-2 5-18-7-15-27-19(18)16-23- 13-10-21(20-6-2-5-12-24-2 0)11-14-26-22(17-21)8-3-4 -9-22/h2,5-7,12,15,23H,3- 4,8-11,13-14,16-17H2,1H3/ t21-/m1/s1; DMNOVGJWPASQDL-OAQYLSRUSA-N |
COc1ccsc1CNCC[C]2(CCOC3(CCCC3)C2)c4ccccn 4; COc1ccsc1CNCC[C@]2(CCOC3(C2)CCCC3)c4c cccn4; COc1ccsc1CNCCC1(CC2(CCCC2)OCC1)c1 ccccn1; COc1ccsc1CNCCC2(CCOC3(C2)CCCC3)c 4ccccn4; COc1ccsc1CNCC[C@]2(CCOC3(CCCC3) C2)c4ccccn4 |
N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-(pyridin-2-yl)-6-oxaspiro[4.5]decan-9-yl]ethan-1-amine |
| 45883 | WH3 ZINC000000488125 |
1 | C17 H17 N O4 | InChI=1S/C17H17NO4/c19-15 -14-13(16(20)21)12-6-8-17 (14,22-12)10-18(15)9-7-11 -4-2-1-3-5-11/h1-6,8,12-1 4H,7,9-10H2,(H,20,21)/t12 -,13-,14+,17-/m0/s1; MPBLVPMGVIUHFH-ZJOBFFGXSA-N |
O=C(O)C1C2C(=O)N(CC32C=CC1O3)CCc1ccccc1; OC(=O)[C@H]1[C@H]2O[C@]3(CN(CCc4ccccc4) C(=O)[C@@H]13)C=C2; c1ccc(cc1)CCN2CC34C= CC(O3)C(C4C2=O)C(=O)O; c1ccc(cc1)CCN2C[C @]34C=C[C@H](O3)[C@@H]([C@@H]4C2=O)C(=O) O; OC(=O)[CH]1[CH]2O[C]3(CN(CCc4ccccc4)C (=O)[CH]13)C=C2 |
(3aR,6S,7R,7aS)-1-oxo-2-(2-phenylethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid |
| 45884 | WH4 ZINC000000331954 |
1 | C8 H12 N2 | InChI=1S/C8H12N2/c1-7(2)1 0-8-4-3-5-9-6-8/h3-7,10H, 1-2H3; KJSHRGNATIWUSZ-UHFFFAOYSA-N |
CC(C)Nc1cccnc1; n1cc(ccc1)NC(C)C | N-(propan-2-yl)pyridin-3-amine |
| 45885 | WH6 DB08731 ZINC000016052515 |
2 | C23 H17 N O6 | InChI=1S/C23H17NO6/c25-20 (26)12-16(10-14-6-3-5-13- 4-1-2-7-17(13)14)24-21(27 )18-9-8-15(23(29)30)11-19 (18)22(24)28/h1-9,11,16H, 10,12H2,(H,25,26)(H,29,30 )/t16-/m1/s1; GPOKTQCDBPECSS-MRXNPFEDSA-N |
c1ccc2c(c1)cccc2C[C@H](CC(=O)O)N3C(=O)c4 ccc(cc4C3=O)C(=O)O; OC(=O)C[CH](Cc1cccc2 ccccc12)N3C(=O)c4ccc(cc4C3=O)C(O)=O; O=C (O)CC(N2C(=O)c1ccc(cc1C2=O)C(=O)O)Cc4c3c cccc3ccc4; c1ccc2c(c1)cccc2CC(CC(=O)O)N3 C(=O)c4ccc(cc4C3=O)C(=O)O; OC(=O)C[C@@H] (Cc1cccc2ccccc12)N3C(=O)c4ccc(cc4C3=O)C( O)=O |
2-[(1R)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid |
| 45886 | WH7 ZINC000000576511 |
2 | C10 H13 Cl2 N O | InChI=1S/C10H13Cl2NO/c1-7 (14)5-13-6-8-9(11)3-2-4-1 0(8)12/h2-4,7,13-14H,5-6H 2,1H3/t7-/m1/s1; BNJMFYUVZZATLR-SSDOTTSWSA-N |
C[C@@H](O)CNCc1c(Cl)cccc1Cl; C[C@@H](CNC c1c(cccc1Cl)Cl)O; C[CH](O)CNCc1c(Cl)cccc 1Cl; CC(CNCc1c(cccc1Cl)Cl)O; c1(c(cccc1C l)Cl)CNCC(C)O |
(2R)-1-{[(2,6-dichlorophenyl)methyl]amino}propan-2-ol |
| 45887 | WH8 | 1 | C17 H34 O2 S | InChI=1S/C17H34O2S/c1-4-5 -6-7-8-9-10-11-12-13-14-2 0-16(3)15(2)17(18)19/h15- 16H,4-14H2,1-3H3,(H,18,19 )/t15-,16+/m1/s1; YKCSGXHNGYGGRC-CVEARBPZSA-N |
CCCCCCCCCCCCSC(C)C(C)C(=O)O; CCCCCCCCCCC CS[CH](C)[CH](C)C(O)=O; CCCCCCCCCCCCS[C@ @H](C)[C@@H](C)C(=O)O; CCCCCCCCCCCCS[C@@ H](C)[C@@H](C)C(O)=O |
(2S,3S)-3-dodecylsulfanyl-2-methyl-butanoic acid |
| 45888 | WH9 CHEMBL4452384 |
2 | C19 H18 Cl3 N3 O | InChI=1S/C19H18Cl3N3O/c20 -13-3-1-12(2-4-13)11-24-7 -5-14(6-8-24)25-18-10-16( 22)15(21)9-17(18)23-19(25 )26/h1-4,9-10,14H,5-8,11H 2,(H,23,26); LAGUDYUGRSQDKS-UHFFFAOYSA-N |
c1cc(ccc1CN2CCC(CC2)N3c4cc(c(cc4NC3=O)Cl )Cl)Cl; Clc1ccc(CN2CCC(CC2)N3C(=O)Nc4cc( Cl)c(Cl)cc34)cc1; Clc1cc2NC(=O)N(C3CCN(C c4ccc(Cl)cc4)CC3)c2cc1Cl |
5,6-dichloro-1-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one |
| 45889 | WHA CHEMBL3104289 ZINC000095920802 |
2 | C19 H18 Cl N5 O2 S | InChI=1S/C19H18ClN5O2S/c2 0-13-7-11-9-27-8-10-3-1-4 -12(15(10)11)16(13)17-23- 18(22)25-19(24-17)28-6-2- 5-14(21)26/h1,3-4,7H,2,5- 6,8-9H2,(H2,21,26)(H2,22, 23,24,25); VIGHQZSTZWNWFA-UHFFFAOYSA-N |
O=C(N)CCCSc1nc(nc(n1)c3c2cccc4c2c(cc3Cl) COC4)N; c1cc2c3c(c1)c(c(cc3COC2)Cl)c4nc( nc(n4)SCCCC(=O)N)N; NC(=O)CCCSc1nc(N)nc( n1)c2c(Cl)cc3COCc4cccc2c34 |
4-{[4-amino-6-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-1,3,5-triazin-2-yl]sulfanyl}butanamide |
| 45890 | WHB | 1 | C12 H13 N O3 S | InChI=1S/C12H13NO3S/c14-1 0(3-7-1-2-17-6-7)13-5-8-4 -9(8)11(13)12(15)16/h1-2, 6,8-9,11H,3-5H2,(H,15,16) /t8-,9+,11-/m1/s1; IEIVODVUCQZQDX-WCABBAIRSA-N |
c1cscc1CC(=O)N2CC3CC3C2C(=O)O; OC(=O)[CH ]1[CH]2C[CH]2CN1C(=O)Cc3cscc3; OC(=O)[C@ @H]1[C@@H]2C[C@@H]2CN1C(=O)Cc3cscc3; O=C (Cc1ccsc1)N1CC2CC2C1C(=O)O; c1cscc1CC(=O )N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)O |
(1R,2S,5S)-3-[(thiophen-3-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid |
| 45891 | WHC ZINC000017315051 |
8 | C3 H3 N3 O2 | InChI=1S/C3H3N3O2/c7-2-4- 1-5-3(8)6-2/h1H,(H2,4,5,6 ,7,8); GEWRKGDRYZIFNP-UHFFFAOYSA-N |
C1=NC(=O)NC(=O)N1; O=C1NC=NC(=O)N1 | 1~{H}-1,3,5-triazine-2,4-dione; 5-azauracil |
| 45892 | WHD ZINC000000812223 |
2 | C15 H13 F N2 | InChI=1S/C15H13FN2/c16-15 -7-5-14(6-8-15)11-18-10-1 3-3-1-12(9-17)2-4-13/h1-8 ,18H,10-11H2; DLXXWXOFLPDGAD-UHFFFAOYSA-N |
c1cc(ccc1CNCc2ccc(cc2)F)C#N; Fc1ccc(CNCc 2ccc(cc2)C#N)cc1; N#Cc2ccc(CNCc1ccc(cc1) F)cc2 |
4-({[(4-fluorophenyl)methyl]amino}methyl)benzonitrile |
| 45893 | WHE | 2 | C23 H21 Cl F N5 O S | InChI=1S/C23H21ClFN5OS/c1 -26-23(31)21-10-16(13-32- 21)30-20-9-15(12-29-6-3-7 -29)19(8-14(20)11-27-30)2 8-22-17(24)4-2-5-18(22)25 /h2,4-5,8-11,13,28H,3,6-7 ,12H2,1H3,(H,26,31); AJPANELCEAKRHE-UHFFFAOYSA-N |
Fc1cccc(Cl)c1Nc1cc2cnn(c3cc(sc3)C(=O)NC) c2cc1CN1CCC1; CNC(=O)c1scc(c1)n2ncc3cc(N c4c(F)cccc4Cl)c(CN5CCC5)cc23; CNC(=O)c1c c(cs1)n2c3cc(c(cc3cn2)Nc4c(cccc4Cl)F)CN5 CCC5 |
(4P)-4-{6-[(azetidin-1-yl)methyl]-5-(2-chloro-6-fluoroanilino)-1H-indazol-1-yl}-N-methylthiophene-2-carboxamide |
| 45894 | WHF CHEMBL1650287 ZINC000066104201 |
4 | C9 H9 N3 O S2 | InChI=1S/C9H9N3OS2/c10-9- 12-11-8(15-9)4-3-6(13)7-2 -1-5-14-7/h1-2,5H,3-4H2,( H2,10,12); ODSWRTIXISBLTP-UHFFFAOYSA-N |
O=C(c1sccc1)CCc2nnc(s2)N; c1cc(sc1)C(=O) CCc2nnc(s2)N; Nc1sc(CCC(=O)c2sccc2)nn1 |
3-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-1-THIOPHEN-2-YLPROPAN-1-ONE |
| 45895 | WHG ZINC000019362177 |
1 | C8 H13 N3 O | InChI=1S/C8H13N3O/c1-6-12 -10-8(1)7-11-4-2-9-3-5-11 /h1,6,9H,2-5,7H2; VJMTXOUUYNPWLF-UHFFFAOYSA-N |
N2CCN(Cc1ccon1)CC2; C1CN(CCN1)Cc2ccon2; c1conc1CN2CCNCC2 |
1-[(1,2-oxazol-3-yl)methyl]piperazine |
| 45896 | WHH CHEMBL3359091 |
2 | C26 H22 F N3 O6 | InChI=1S/C26H22FN3O6/c1-3 5-18-4-2-3-16(13-18)14-28 -25(32)23-29-20-10-9-19(2 7)22(21(20)24(31)30-23)36 -12-11-15-5-7-17(8-6-15)2 6(33)34/h2-10,13H,11-12,1 4H2,1H3,(H,28,32)(H,33,34 )(H,29,30,31); YNHGVYGMFAREOF-UHFFFAOYSA-N |
COc1cccc(c1)CNC(=O)C2=Nc3ccc(c(c3C(=O)N2 )OCCc4ccc(cc4)C(=O)O)F; O=C(O)c1ccc(cc1) CCOc4c(F)ccc3N=C(C(=O)NCc2cccc(OC)c2)NC( =O)c34; COc1cccc(CNC(=O)C2=Nc3ccc(F)c(OC Cc4ccc(cc4)C(O)=O)c3C(=O)N2)c1 |
4-[2-({6-fluoro-2-[(3-methoxybenzyl)carbamoyl]-4-oxo-3,4-dihydroquinazolin-5-yl}oxy)ethyl]benzoic acid |
| 45897 | WHI | 1 | C12 H11 Cl N2 O S2 | InChI=1S/C12H11ClN2OS2/c1 3-9-3-1-8(2-4-9)6-18-7-10 -5-11(16)15-12(17)14-10/h 1-5H,6-7H2,(H2,14,15,16,1 7); CGTVYNNKSPPIRD-UHFFFAOYSA-N |
S=C1NC(CSCc2ccc(Cl)cc2)=CC(=O)N1; c1cc(c cc1CSCC2=CC(=O)NC(=S)N2)Cl; Clc1ccc(CSCC 2=CC(=O)NC(=S)N2)cc1 |
6-({[(4-chlorophenyl)methyl]sulfanyl}methyl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one |
| 45898 | WHJ CHEMBL1094785 DB15784 ZINC000034853956 |
2 | C21 H24 N2 O4 | InChI=1S/C21H24N2O4/c1-13 (11-14-3-5-15(27-2)6-4-14 )22-12-19(25)16-7-9-18(24 )21-17(16)8-10-20(26)23-2 1/h3-10,13,19,22,24-25H,1 1-12H2,1-2H3,(H,23,26)/t1 3-,19+/m1/s1; IHOXNOQMRZISPV-YJYMSZOUSA-N |
COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c3NC (=O)C=Cc23)cc1; CC(Cc1ccc(cc1)OC)NCC(c2c cc(c3c2C=CC(=O)N3)O)O; C[C@H](Cc1ccc(cc1 )OC)NC[C@@H](c2ccc(c3c2C=CC(=O)N3)O)O; C Oc1ccc(C[CH](C)NC[CH](O)c2ccc(O)c3NC(=O) C=Cc23)cc1 |
CARMOTEROL |
| 45899 | WHK | 2 | C16 H18 B N2 O3 S | InChI=1S/C16H18BN2O3S/c20 -17(21)15-10-14(7-6-13(15 )8-9-22-17)19-16(23)18-11 -12-4-2-1-3-5-12/h1-7,10, 20-21H,8-9,11H2,(H2,18,19 ,23); KMRYUJCFQYONOL-UHFFFAOYSA-N |
O[B]1(O)OCCc2ccc(NC(=S)NCc3ccccc3)cc12; B1(c2cc(ccc2CCO1)NC(=S)NCc3ccccc3)(O)O |
1-[1,1-bis(oxidanyl)-3,4-dihydro-2,1$l^{4}-benzoxaborinin-7-yl]-3-(phenylmethyl)thiourea |
| 45900 | WHL ZINC000000075340 |
17 | C10 H12 N2 O2 | InChI=1S/C10H12N2O2/c1-7( 13)11-9-3-5-10(6-4-9)12-8 (2)14/h3-6H,1-2H3,(H,11,1 3)(H,12,14); KVEDKKLZCJBVNP-UHFFFAOYSA-N |
CC(=O)Nc1ccc(cc1)NC(=O)C; CC(=O)Nc1ccc(N C(C)=O)cc1; O=C(C)Nc1ccc(cc1)NC(C)=O |
N,N'-(1,4-phenylene)diacetamide |
| 45901 | WHM ZINC000071965017 |
4 | C10 H12 F N O2 S | InChI=1S/C10H12FNO2S/c11- 10-4-1-3-9(7-10)8-12-5-2- 6-15(12,13)14/h1,3-4,7H,2 ,5-6,8H2; RVDJKNWVTKGWCE-UHFFFAOYSA-N |
c2(CN1CCCS1(=O)=O)cccc(c2)F; c1cc(cc(c1) F)CN2CCCS2(=O)=O; Fc1cccc(CN2CCC[S]2(=O) =O)c1 |
2-[(3-fluorophenyl)methyl]-1lambda~6~,2-thiazolidine-1,1-dione |
| 45902 | WHN | 1 | C17 H14 O3 | InChI=1S/C17H14O3/c18-14- 10-15(20-17(19)11-14)9-8- 13-6-3-5-12-4-1-2-7-16(12 )13/h1-7,10-11,18H,8-9H2; UGHZLTCNBUVNBE-UHFFFAOYSA-N |
OC=1C=C(CCc2cccc3ccccc32)OC(=O)C=1; c1cc c2c(c1)cccc2CCC3=CC(=CC(=O)O3)O; OC1=CC( =O)OC(=C1)CCc2cccc3ccccc23 |
4-hydroxy-6-[2-(naphthalen-1-yl)ethyl]-2H-pyran-2-one |
| 45903 | WHO | 1 | C14 H13 F3 N6 O2 S | InChI=1S/C14H13F3N6O2S/c1 -3-26-6-10-20-21-11-8(4-5 -9(23(10)11)14(15,16)17)1 2(24)18-13-22-19-7(2)25-1 3/h4-5H,3,6H2,1-2H3,(H,18 ,22,24); HCPJQSRDQCYJQJ-UHFFFAOYSA-N |
CCSCc1nnc2n1c(ccc2C(=O)Nc3nnc(o3)C)C(F)( F)F; CCSCc1nnc2n1c(ccc2C(=O)Nc3oc(C)nn3) C(F)(F)F |
3-(ethylsulfanylmethyl)-~{N}-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide |
| 45904 | WHP ZINC000048903099 |
2 | C9 H12 Cl N O2 S | InChI=1S/C9H12ClNO2S/c1-7 (11-14(2,12)13)8-5-3-4-6- 9(8)10/h3-7,11H,1-2H3/t7- /m1/s1; HMJIOKFBRSKMHO-SSDOTTSWSA-N |
C[C@@H](N[S](C)(=O)=O)c1ccccc1Cl; C[C@H] (c1ccccc1Cl)NS(=O)(=O)C; c1cccc(Cl)c1C(N S(=O)(C)=O)C; CC(c1ccccc1Cl)NS(=O)(=O)C; C[CH](N[S](C)(=O)=O)c1ccccc1Cl |
N-[(1R)-1-(2-chlorophenyl)ethyl]methanesulfonamide |
| 45905 | WHQ | 3 | C21 H18 Cl F N4 O2 S | InChI=1S/C21H18ClFN4O2S/c 1-24-21(28)19-8-14(11-30- 19)27-18-7-13(10-29-2)17( 6-12(18)9-25-27)26-20-15( 22)4-3-5-16(20)23/h3-9,11 ,26H,10H2,1-2H3,(H,24,28); XALTXWZZGJPUEJ-UHFFFAOYSA-N |
CNC(=O)c1scc(c1)n2ncc3cc(Nc4c(F)cccc4Cl) c(COC)cc23; CNC(=O)c1cc(cs1)n2c3cc(c(cc3 cn2)Nc4c(cccc4Cl)F)COC; Fc1cccc(Cl)c1Nc1 cc2cnn(c3cc(sc3)C(=O)NC)c2cc1COC |
(4P)-4-[5-(2-chloro-6-fluoroanilino)-6-(methoxymethyl)-1H-indazol-1-yl]-N-methylthiophene-2-carboxamide |
| 45906 | WHR | 1 | C18 H13 Cl2 N O2 | InChI=1S/C18H13Cl2NO2/c1- 10-17(18(22)23)14(8-11-4- 2-3-5-15(11)20)13-9-12(19 )6-7-16(13)21-10/h2-7,9H, 8H2,1H3,(H,22,23); YPDFGCUONULOEN-UHFFFAOYSA-N |
Cc1c(c(c2cc(ccc2n1)Cl)Cc3ccccc3Cl)C(=O)O ; Cc1nc2ccc(Cl)cc2c(Cc3ccccc3Cl)c1C(O)=O ; Clc1ccccc1Cc1c2cc(Cl)ccc2nc(C)c1C(=O)O |
6-chloro-4-[(2-chlorophenyl)methyl]-2-methylquinoline-3-carboxylic acid |
| 45907 | WHS ZINC000021013646 |
1 | C9 H14 N2 O S | InChI=1S/C9H14N2OS/c1-7-6 -13-9(11-7)10-5-8-3-2-4-1 2-8/h6,8H,2-5H2,1H3,(H,10 ,11)/t8-/m1/s1; VWLMRMKWLYRBMA-MRVPVSSYSA-N |
n1c(C)csc1NCC2CCCO2; Cc1csc(n1)NC[C@H]2C CCO2; Cc1csc(NC[CH]2CCCO2)n1; Cc1csc(n1) NCC2CCCO2; Cc1csc(NC[C@H]2CCCO2)n1 |
4-methyl-N-{[(2R)-oxolan-2-yl]methyl}-1,3-thiazol-2-amine |
| 45908 | WHT CHEMBL1741913 ZINC000003873028 |
1 | C3 H8 N O5 P | InChI=1S/C3H8NO5P/c4-2(3( 5)6)1-10(7,8)9/h2H,1,4H2, (H,5,6)(H2,7,8,9)/t2-/m0/ s1; LBTABPSJONFLPO-REOHCLBHSA-N |
C(C(C(=O)O)N)P(=O)(O)O; C([C@@H](C(=O)O) N)P(=O)(O)O; N[C@@H](C[P](O)(O)=O)C(O)=O ; N[CH](C[P](O)(O)=O)C(O)=O |
(2~{R})-2-azanyl-3-phosphono-propanoic acid |
| 45909 | WHU CHEMBL2180972 ZINC000095574040 |
2 | C18 H11 Br Cl2 F N5 O2 | InChI=1S/C18H11BrCl2FN5O2 /c19-12-2-1-9(7-25-17(28) 14-16(21)27-18(24)26-14)1 3(22)15(12)29-11-4-8(6-23 )3-10(20)5-11/h1-5H,7H2,( H,25,28)(H3,24,26,27); IZRLYEGHBQTAFO-UHFFFAOYSA-N |
c1cc(c(c(c1CNC(=O)c2c(nc([nH]2)N)Cl)F)Oc 3cc(cc(c3)Cl)C#N)Br; Nc1[nH]c(c(Cl)n1)C( =O)NCc2ccc(Br)c(Oc3cc(Cl)cc(c3)C#N)c2F; O=C(c1c(Cl)nc(N)n1)NCc3ccc(Br)c(Oc2cc(C# N)cc(Cl)c2)c3F |
2-azanyl-N-[[4-bromanyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-4-chloranyl-1H-imidazole-5-carboxamide |
| 45910 | WHV ZINC000040518779 |
1 | C8 H14 N2 S | InChI=1S/C8H14N2S/c1-5(9- 4)8-6(2)10-7(3)11-8/h5,9H ,1-4H3/t5-/m0/s1; YVLIGMQLZXNHQN-YFKPBYRVSA-N |
Cc1c(sc(n1)C)[C@@H](C)NC; n1c(C)c(C(NC)C )sc1C; Cc1c(sc(n1)C)C(C)NC; CN[CH](C)c1s c(C)nc1C; CN[C@@H](C)c1sc(C)nc1C |
(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methylethan-1-amine |
| 45911 | WHW CHEMBL3120607 ZINC000013512454 |
2 | C18 H28 O3 | InChI=1S/C18H28O3/c1-2-3- 7-11-16-15(13-14-17(16)19 )10-8-5-4-6-9-12-18(20)21 /h3,7,13-16H,2,4-6,8-12H2 ,1H3,(H,20,21)/b7-3-/t15- ,16+/m0/s1; PMTMAFAPLCGXGK-TTXFDSJOSA-N |
CCC=CC[CH]1[CH](CCCCCCCC(O)=O)C=CC1=O; C C\C=C/C[C@@H]1[C@@H](CCCCCCCC(O)=O)C=CC1 =O; CC/C=C\C[C@@H]1[C@H](C=CC1=O)CCCCCCC C(=O)O; CCC=CCC1C(C=CC1=O)CCCCCCCC(=O)O; O=C(O)CCCCCCCC1C=CC(=O)C1C\C=C/CC |
9S,13R-12-OXOPHYTODIENOIC ACID |
| 45912 | WHX CHEMBL333552 ZINC000001841184 |
2 | C5 H13 N O | InChI=1S/C5H13NO/c6-4-2-1 -3-5-7/h7H,1-6H2; LQGKDMHENBFVRC-UHFFFAOYSA-N |
C(CCN)CCO; NCCCCCO | 5-aminopentan-1-ol |
| 45913 | WHY ZINC000000346211 |
2 | C10 H12 N2 | InChI=1S/C10H12N2/c1-12(2 )8-10-5-3-9(7-11)4-6-10/h 3-6H,8H2,1-2H3; QCSOEUMGZOKXPJ-UHFFFAOYSA-N |
CN(C)Cc1ccc(cc1)C#N; N#Cc1ccc(CN(C)C)cc1 | 4-[(dimethylamino)methyl]benzonitrile |
| 45914 | WHZ | 1 | C14 H15 Cl2 N O3 | InChI=1S/C14H15Cl2NO3/c15 -10-6-5-8(7-11(10)16)13(1 8)17-12-4-2-1-3-9(12)14(1 9)20/h5-7,9,12H,1-4H2,(H, 17,18)(H,19,20)/t9-,12+/m 1/s1; UNBOSHDTTWSTJX-SKDRFNHKSA-N |
OC(=O)[CH]1CCCC[CH]1NC(=O)c2ccc(Cl)c(Cl) c2; c1cc(c(cc1C(=O)NC2CCCCC2C(=O)O)Cl)Cl ; OC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c2ccc(Cl )c(Cl)c2; O=C(NC1CCCCC1C(=O)O)c1ccc(Cl)c (Cl)c1; c1cc(c(cc1C(=O)N[C@H]2CCCC[C@H]2 C(=O)O)Cl)Cl |
(1R,2S)-2-(3,4-dichlorobenzamido)cyclohexane-1-carboxylic acid |
| 45915 | WI0 | 1 | C20 H21 F3 N4 O4 | InChI=1S/C20H21F3N4O4/c1- 5-31-9-8-27-18(30)14-10(2 )12(6-7-13(14)24-19(27)20 (21,22)23)16(28)15-11(3)2 5-26(4)17(15)29/h6-7,29H, 5,8-9H2,1-4H3; YTKGFNXRPGYQGU-UHFFFAOYSA-N |
CCOCCN1C(=O)c2c(C)c(ccc2N=C1C(F)(F)F)C(= O)c3c(C)nn(C)c3O; CCOCCN1C(=O)c2c(c(ccc2 N=C1C(F)(F)F)C(=O)c3c(nn(c3O)C)C)C |
6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-3-(2-ethoxyethyl)-5-methyl-2-(trifluoromethyl)quinazolin-4-one |
| 45916 | WI2 CHEMBL1236707 ZINC000058650189 |
1 | C17 H20 N4 O3 | InChI=1S/C17H20N4O3/c1-24 -13-4-2-3-12(9-13)14-10-1 9-15(18)16(20-14)21-7-5-1 1(6-8-21)17(22)23/h2-4,9- 11H,5-8H2,1H3,(H2,18,19)( H,22,23); DXJSLXVHZRWEMR-UHFFFAOYSA-N |
O=C(O)C3CCN(c2nc(c1cccc(OC)c1)cnc2N)CC3; COc1cccc(c1)c2cnc(N)c(n2)N3CCC(CC3)C(O) =O; COc1cccc(c1)c2cnc(c(n2)N3CCC(CC3)C(= O)O)N |
1-[3-amino-6-(3-methoxyphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid |
| 45917 | WI4 CHEMBL1520731 ZINC000000089647 |
4 | C13 H10 Cl N5 | InChI=1S/C13H10ClN5/c14-1 0-5-1-2-6-11(10)17-12-15- 9-16-13(18-12)19-7-3-4-8- 19/h1-9H,(H,15,16,17,18); OQHYTNFJMHVUCY-UHFFFAOYSA-N |
Clc1ccccc1Nc2ncnc(n2)n3cccc3; c1ccc(c(c1 )Nc2ncnc(n2)n3cccc3)Cl |
N-(2-chlorophenyl)-4-pyrrol-1-yl-1,3,5-triazin-2-amine |
| 45918 | WI5 CHEMBL188 DB13950 ZINC000025783468 |
2 | C27 H26 N2 O3 | InChI=1S/C27H26N2O3/c1-18 -25(27(30)22-9-4-7-19-6-2 -3-8-21(19)22)23-10-5-11- 24-26(23)29(18)20(17-32-2 4)16-28-12-14-31-15-13-28 /h2-11,20H,12-17H2,1H3/t2 0-/m1/s1; HQVHOQAKMCMIIM-HXUWFJFHSA-N |
Cc1c(c2cccc3c2n1C(CO3)CN4CCOCC4)C(=O)c5c ccc6c5cccc6; c2ccc1cccc(c1c2)C(=O)c3c(C) n5C(COc4cccc3c45)CN6CCOCC6; Cc1c(c2cccc3 c2n1[C@@H](CO3)CN4CCOCC4)C(=O)c5cccc6c5c ccc6; Cc1n2[CH](COc3cccc(c23)c1C(=O)c4cc cc5ccccc45)CN6CCOCC6; Cc1n2[C@@H](COc3cc cc(c23)c1C(=O)c4cccc5ccccc45)CN6CCOCC6 |
{(3R)-5-methyl-3-[(morpholin-4-yl)methyl]-2,3-dihydro[1,4]oxazino[2,3,4-hi]indol-6-yl}(naphthalen-1-yl)methanone |
| 45919 | WI6 | 11 | C21 H31 N7 O14 P2 | InChI=1S/C21H31N7O14P2/c2 2-17-12-19(25-7-24-17)28( 8-26-12)21-16(32)14(30)11 (41-21)6-39-44(36,37)42-4 3(34,35)38-5-10-13(29)15( 31)20(40-10)27-3-1-2-9(4- 27)18(23)33/h1-2,7-11,13- 16,20-21,29-32H,3-6H2,(H2 ,23,33)(H,34,35)(H,36,37) (H2,22,24,25)/t9-,10+,11? ,13+,14?,15+,16?,20+,21?/ m0/s1; GFDCQHGWOHYWLP-XQYAFYQJSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@H]([C@@ H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]( [C@H]([C@@H](O4)N5CC=C[C@@H](C5)C(=O)N)O )O)O)O)N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5CC=CC(C 5)C(=O)N)O)O)O)O)N; NC(=O)[CH]1CN(CC=C1) [CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OCC3OC (C(O)C3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O; NC(=O)[C@@H]1CN(CC=C1)[C@@H]2O[C@H](CO[ P](O)(=O)O[P](O)(=O)OCC3OC(C(O)C3O)n4cnc 5c(N)ncnc45)[C@@H](O)[C@H]2O |
1,4,5,6-Tetrahydronicotinamide adenine dinucleotide; [[(2R,3S,4R,5R)-5-[(3S)-3-aminocarbonyl-3,6-dihydro-2H-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
| 45920 | WI8 | 1 | C18 H16 Br N3 O4 | InChI=1S/C18H16BrN3O4/c19 -10-6-7-13(17-21-15(22-26 -17)9-4-5-9)14(8-10)20-16 (23)11-2-1-3-12(11)18(24) 25/h6-9H,1-5H2,(H,20,23)( H,24,25); DVAOUWNHGPPGMZ-UHFFFAOYSA-N |
c1cc(c(cc1Br)NC(=O)C2=C(CCC2)C(=O)O)c3nc (no3)C4CC4; O=C(O)C=1CCCC=1C(=O)Nc1cc(Br )ccc1c1nc(no1)C1CC1; OC(=O)C1=C(CCC1)C(= O)Nc2cc(Br)ccc2c3onc(n3)C4CC4 |
2-{[(2M)-5-bromo-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl}cyclopent-1-ene-1-carboxylic acid |
| 45921 | WI9 | 1 | C24 H22 N2 O5 | InChI=1S/C24H22N2O5/c1-14 -11-16(22(29)20-18(27)9-6 -10-19(20)28)12-17-21(14) 25(2)24(31)26(23(17)30)13 -15-7-4-3-5-8-15/h3-5,7-8 ,11-12,27H,6,9-10,13H2,1- 2H3; CACPGXABOZPVTI-UHFFFAOYSA-N |
Cc1cc(cc2c1N(C(=O)N(C2=O)Cc3ccccc3)C)C(= O)C4=C(CCCC4=O)O; CN1C(=O)N(Cc2ccccc2)C( =O)c3cc(cc(C)c13)C(=O)C4=C(O)CCCC4=O |
1,8-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(phenylmethyl)quinazoline-2,4-dione |
| 45922 | WIA | 0 | C7 H14 O5 S | InChI=1S/C7H14O5S/c1-11-7 -6(10)5(9)4(8)3(2-13)12-7 /h3-10,13H,2H2,1H3/t3-,4+ ,5+,6-,7-/m1/s1; XDEBRRDIMCXBPG-VOQCIKJUSA-N |
COC1C(C(C(C(O1)CS)O)O)O; CO[C@H]1[C@@H]( [C@H]([C@H]([C@H](O1)CS)O)O)O; CO[CH]1O[ CH](CS)[CH](O)[CH](O)[CH]1O; C1(OC)C(O)C (O)C(O)C(O1)CS; CO[C@@H]1O[C@H](CS)[C@H] (O)[C@H](O)[C@H]1O |
methyl 6-thio-beta-D-galactopyranoside; methyl 6-thio-beta-D-galactoside; methyl 6-thio-D-galactoside; methyl 6-thio-galactoside |
| 45923 | WIB CHEMBL5178104 ZINC000027475012 |
1 | C13 H15 Br Cl2 N2 O4 S | InChI=1S/C13H15BrCl2N2O4S /c14-13(15,16)23(21,22)10 -6-7-11(12(8-10)18(19)20) 17-9-4-2-1-3-5-9/h6-9,17H ,1-5H2; REBZZEDLLSTDTN-UHFFFAOYSA-N |
c1cc(c(cc1S(=O)(=O)C(Cl)(Cl)Br)[N+](=O)[ O-])NC2CCCCC2; [O-][N+](=O)c1cc(ccc1NC2C CCCC2)[S](=O)(=O)C(Cl)(Cl)Br; BrC(Cl)(Cl )S(=O)(=O)c1ccc(NC2CCCCC2)c(c1)[N+]([O-] )=O |
4-[bromo(dichloro)methanesulfonyl]-N-cyclohexyl-2-nitroaniline |
| 45924 | WIC | 1 | C19 H21 Cl O4 | InChI=1S/C19H21ClO4/c1-14 -5-9-17(10-6-14)24-18(19( 21)22)4-2-3-13-23-16-11-7 -15(20)8-12-16/h5-12,18H, 2-4,13H2,1H3,(H,21,22)/t1 8-/m0/s1; LXVRBJBNRAMCCD-SFHVURJKSA-N |
Cc1ccc(O[CH](CCCCOc2ccc(Cl)cc2)C(O)=O)cc 1; Cc1ccc(cc1)OC(CCCCOc2ccc(cc2)Cl)C(=O) O; Cc1ccc(O[C@@H](CCCCOc2ccc(Cl)cc2)C(O) =O)cc1; Cc1ccc(cc1)O[C@@H](CCCCOc2ccc(cc 2)Cl)C(=O)O; Clc1ccc(OCCCCC(Oc2ccc(C)cc2 )C(=O)O)cc1 |
(2S)-6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid |
| 45925 | WID CHEMBL5435568 |
1 | C20 H19 F N6 O2 | InChI=1S/C20H19FN6O2/c21- 17-9-14(18-5-7-24-25-18)1 0-23-20(17)29-16-3-1-13(2 -4-16)19-6-8-27(26-19)11- 15(22)12-28/h1-10,15,28H, 11-12,22H2,(H,24,25)/t15- /m0/s1; NQHGXSVGARINPB-HNNXBMFYSA-N |
c1cc(ccc1c2ccn(n2)C[C@@H](CO)N)Oc3c(cc(c n3)c4ccn[nH]4)F; N[C@H](CO)Cn1ccc(n1)c2c cc(Oc3ncc(cc3F)c4[nH]ncc4)cc2; c1cc(ccc1 c2ccn(n2)CC(CO)N)Oc3c(cc(cn3)c4ccn[nH]4) F; N[CH](CO)Cn1ccc(n1)c2ccc(Oc3ncc(cc3F) c4[nH]ncc4)cc2 |
(2~{S})-2-azanyl-3-[3-[4-[3-fluoranyl-5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxyphenyl]pyrazol-1-yl]propan-1-ol |
| 45926 | WIF | 1 | C12 H10 Cl2 N2 O3 S2 | InChI=1S/C12H10Cl2N2O3S2/ c1-6-4-10(8(14)5-7(6)13)2 1(18,19)16-9-2-3-20-11(9) 12(15)17/h2-5,16H,1H3,(H2 ,15,17); KLOZYXVSLAOLHV-UHFFFAOYSA-N |
Cc1cc(c(cc1Cl)Cl)S(=O)(=O)Nc2ccsc2C(=O)N ; O=S(=O)(Nc1ccsc1C(N)=O)c1cc(C)c(Cl)cc1 Cl; Cc1cc(c(Cl)cc1Cl)[S](=O)(=O)Nc2ccsc2 C(N)=O |
3-[(2,4-dichloro-5-methylbenzene-1-sulfonyl)amino]thiophene-2-carboxamide |
| 45927 | WIG | 1 | C21 H18 F N5 O3 | InChI=1S/C21H18FN5O3/c1-1 1-15(19(28)18-12(2)24-26( 3)20(18)29)8-9-16-17(11)2 1(30)27(25-23-16)10-13-4- 6-14(22)7-5-13/h4-9,29H,1 0H2,1-3H3; LWXMALHRJURCMS-UHFFFAOYSA-N |
Cn1nc(C)c(c1O)C(=O)c2ccc3N=NN(Cc4ccc(F)c c4)C(=O)c3c2C; Cc1c(ccc2c1C(=O)N(N=N2)Cc 3ccc(cc3)F)C(=O)c4c(nn(c4O)C)C |
6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-3-[(4-fluorophenyl)methyl]-5-methyl-1,2,3-benzotriazin-4-one |
| 45928 | WIH CHEMBL43186 ZINC000012360023 |
3 | C8 H8 N4 O | InChI=1S/C8H8N4O/c1-13-7- 4-2-6(3-5-7)8-9-11-12-10- 8/h2-5H,1H3,(H,9,10,11,12 ); KZGGHPBTKGLWQL-UHFFFAOYSA-N |
COc1ccc(cc1)c2[nH]nnn2; COc1ccc(cc1)c1nn n[NH]1 |
5-(4-methoxyphenyl)-1H-tetrazole |
| 45929 | WII | 16 | C21 H25 N3 O4 S | InChI=1S/C21H25N3O4S/c1-2 1(2,3)20-22-16(24-28-20)1 5-13-7-4-5-10-14(13)29-18 (15)23-17(25)11-8-6-9-12( 11)19(26)27/h4-10H2,1-3H3 ,(H,23,25)(H,26,27); ZXVOGITXGGTCJD-UHFFFAOYSA-N |
CC(C)(C)c1onc(n1)c2c3CCCCc3sc2NC(=O)C4=C (CCC4)C(O)=O; CC(C)(C)c1nc(no1)c2c3c(sc2 NC(=O)C4=C(CCC4)C(=O)O)CCCC3; O=C(O)C=1C CCC=1C(=O)Nc1sc2CCCCc2c1c1nc(on1)C(C)(C) C |
2-{[(3P)-3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid |
| 45930 | WIJ CHEMBL4467914 |
2 | C16 H11 N3 O4 S | InChI=1S/C16H11N3O4S/c17- 15(20)11-3-1-2-4-12(11)18 -16(21)14-8-9-7-10(19(22) 23)5-6-13(9)24-14/h1-8H,( H2,17,20)(H,18,21); BTTXJIMSRRTAQM-UHFFFAOYSA-N |
NC(=O)c1ccccc1NC(=O)c2sc3ccc(cc3c2)[N+]( [O-])=O; NC(=O)c1ccccc1NC(=O)c1cc2cc(ccc 2s1)[N+]([O-])=O; c1ccc(c(c1)C(=O)N)NC(= O)c2cc3cc(ccc3s2)[N+](=O)[O-] |
N-(2-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide |
| 45931 | WIK CHEMBL1908064 ZINC000002570854 |
2 | C14 H12 N4 | InChI=1S/C14H12N4/c1-10-6 -8-11(9-7-10)12-4-2-3-5-1 3(12)14-15-17-18-16-14/h2 -9H,1H3,(H,15,16,17,18); VWOJMXKARYCRCC-UHFFFAOYSA-N |
Cc1ccc(cc1)c2ccccc2c3[nH]nnn3; Cc1ccc(cc 1)c1ccccc1c1nnn[NH]1 |
(5P)-5-(4'-methyl[1,1'-biphenyl]-2-yl)-1H-tetrazole |
| 45932 | WIL | 1 | C19 H16 O4 | InChI=1S/C19H16O4/c1-22-1 4-5-3-4-13(10-14)18-16(19 (20)21)9-7-12-6-8-15(23-2 )11-17(12)18/h3-11H,1-2H3 ,(H,20,21); JDSWYBFVGFQACV-UHFFFAOYSA-N |
COc1cccc(c1)c2c(ccc3c2cc(cc3)OC)C(=O)O; COc1cc(ccc1)c1c2cc(OC)ccc2ccc1C(=O)O; CO c1cccc(c1)c2c(ccc3ccc(OC)cc23)C(O)=O |
(1M)-7-methoxy-1-(3-methoxyphenyl)naphthalene-2-carboxylic acid |
| 45933 | WIN CHEMBL509895 ZINC000030726685 |
0 | C28 H36 O11 | InChI=1S/C28H36O11/c1-11( 2)12(3)7-17(30)39-20-22-2 7-10-37-28(22,25(35)36-6) 23(33)19(32)21(27)26(5)9- 15(29)18(31)13(4)14(26)8- 16(27)38-24(20)34/h7,11,1 4,16,19-23,31-33H,8-10H2, 1-6H3/b12-7+/t14-,16+,19+ ,20+,21+,22+,23-,26-,27+, 28-/m0/s1; IRQXZTBHNKVIRL-GOTQHHPNSA-N |
COC(=O)[C]12OC[C]34[CH](C[CH]5C(=C(O)C(= O)C[C]5(C)[CH]3[CH](O)[CH]1O)C)OC(=O)[CH ](OC(=O)C=C(C)C(C)C)[CH]24; CC1=C(C(=O)C C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C (C)C(C)C)(OC5)C(=O)OC)O)O)C)O; COC(=O)[C @@]12OC[C@@]34[C@@H](C[C@H]5C(=C(O)C(=O) C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O )[C@H](OC(=O)\C=C(C)\C(C)C)[C@@H]24; O=C (OC)C15OCC24C1C(OC(=O)\C=C(/C)C(C)C)C(=O )OC2CC3C(=C(O)C(=O)CC3(C)C4C(O)C5O)C; CC 1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@ H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O 3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O) C)O |
methyl (5beta,7alpha,9beta,10alpha,11alpha,12alpha,13beta,15alpha)-15-{[(2E)-3,4-dimethylpent-2-enoyl]oxy}-3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate; Bruceantin; Picras-3-en-21-oic acid; (11beta,12alpha,15beta)-15-[(3,4-Dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxopicras-3-en-21-oic acid methyl ester |
| 45934 | WIO | 2 | C24 H36 F N3 O9 S | InChI=1S/C24H36FN3O9S/c1- 14(2)10-18(28-23(32)36-13 -24(3,4)37-17-7-5-6-16(25 )12-17)21(30)27-19(22(31) 38(33,34)35)11-15-8-9-26- 20(15)29/h5-7,12,14-15,18 -19,22,31H,8-11,13H2,1-4H 3,(H,26,29)(H,27,30)(H,28 ,32)(H,33,34,35)/t15-,18- ,19-,22+/m0/s1; PKFJNVLUPJZVQH-SXTKRDDTSA-N |
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)Oc2c ccc(c2)F; CC(C)C[CH](NC(=O)OCC(C)(C)Oc1c ccc(F)c1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O )[S](O)(=O)=O; CC(C)C[C@H](NC(=O)OCC(C)( C)Oc1cccc(F)c1)C(=O)N[C@@H](C[C@@H]2CCNC 2=O)[C@H](O)[S](O)(=O)=O; CC(C)CC(NC(=O) OCC(C)(C)Oc1cccc(F)c1)C(=O)NC(CC1CCNC1=O )C(O)S(=O)(=O)O; CC(C)CC(C(=O)NC(CC1CCNC 1=O)C(O)S(=O)(=O)O)NC(=O)OCC(C)(C)Oc2ccc c(c2)F |
(1R,2S)-2-[(N-{[2-(3-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 45935 | WIP CHEMBL5573892 |
2 | C21 H16 O6 | InChI=1S/C21H16O6/c22-17- 9-15(8-16(10-17)20(23)24) 14-6-7-18(21(25)26)19(11- 14)27-12-13-4-2-1-3-5-13/ h1-11,22H,12H2,(H,23,24)( H,25,26); FJNFFUWJFGQZFB-UHFFFAOYSA-N |
OC(=O)c1cc(O)cc(c1)c2ccc(C(O)=O)c(OCc3cc ccc3)c2; O=C(O)c1cc(cc(O)c1)c1cc(OCc2ccc cc2)c(cc1)C(=O)O; c1ccc(cc1)COc2cc(ccc2C (=O)O)c3cc(cc(c3)O)C(=O)O |
(1M)-3'-(benzyloxy)-5-hydroxy[1,1'-biphenyl]-3,4'-dicarboxylic acid |
| 45936 | WIQ | 5 | C26 H30 Cl N7 O3 | InChI=1S/C26H30ClN7O3/c1- 4-23(35)32-12-17(10-18(32 )13-37-3)34-26(29-2)24(25 (28)36)20(31-34)8-5-15-9- 21-22(11-19(15)27)33(14-3 0-21)16-6-7-16/h9,11,14,1 6-18,29H,4,6-7,10,12-13H2 ,1-3H3,(H2,28,36)/t17-,18 +/m0/s1; ZYRPDGRQBLKEPY-ZWKOTPCHSA-N |
CCC(=O)N1CC(CC1COC)n2c(c(c(n2)C#Cc3cc4c( cc3Cl)n(cn4)C5CC5)C(=O)N)NC; CCC(=O)N1C[ C@H](C[C@@H]1COC)n2nc(C#Cc3cc4ncn(C5CC5) c4cc3Cl)c(C(N)=O)c2NC; CCC(=O)N1C[C@H](C [C@@H]1COC)n2c(c(c(n2)C#Cc3cc4c(cc3Cl)n( cn4)C5CC5)C(=O)N)NC; CCC(=O)N1CC(CC1COC) n1nc(C#Cc2cc3ncn(C4CC4)c3cc2Cl)c(c1NC)C( N)=O; CCC(=O)N1C[CH](C[CH]1COC)n2nc(C#Cc 3cc4ncn(C5CC5)c4cc3Cl)c(C(N)=O)c2NC |
3-[(6-chloro-1-cyclopropyl-1H-benzimidazol-5-yl)ethynyl]-1-[(3S,5S)-5-(methoxymethyl)-1-(prop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide |
| 45937 | WIR ZINC000169702570 |
4 | C22 H26 N8 O | InChI=1S/C22H26N8O/c1-22( 2,3)16-10-17(29-30(16)4)2 4-19-14-11-23-28-20(14)27 -21(26-19)25-18-13-8-6-5- 7-12(13)9-15(18)31/h5-8,1 0-11,15,18,31H,9H2,1-4H3, (H3,23,24,25,26,27,28,29) /t15-,18+/m0/s1; OTFLFRAEUDDJKT-MAUKXSAKSA-N |
CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)NC4 c5ccccc5CC4O; Cn1nc(Nc2nc(N[C@H]3[C@@H]( O)Cc4ccccc34)nc5[nH]ncc25)cc1C(C)(C)C; C C(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)N[C@ @H]4c5ccccc5C[C@@H]4O; Cn1nc(Nc2nc(N[CH] 3[CH](O)Cc4ccccc34)nc5[nH]ncc25)cc1C(C)( C)C; CC(C)(C)c1cc(nn1C)Nc1nc(nc2[NH]ncc1 2)NC1c2ccccc2CC1O |
(1R,2S)-1-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2,3-dihydro-1H-inden-2-ol |
| 45938 | WIU ZINC000169702579 |
8 | C24 H32 N10 O2 | InChI=1S/C24H32N10O2/c1-2 4(2,3)18-12-19(33-34(18)4 )29-20-16-13-27-32-21(16) 31-22(30-20)28-17(15-8-6- 5-7-9-15)14-36-23(35)26-1 1-10-25/h5-9,12-13,17H,10 -11,14,25H2,1-4H3,(H,26,3 5)(H3,27,28,29,30,31,32,3 3)/t17-/m0/s1; RUTNTFGYZLRUQX-KRWDZBQOSA-N |
CC(C)(C)c1cc(nn1C)Nc1nc(nc2[NH]ncc12)NC( COC(=O)NCCN)c1ccccc1; CC(C)(C)c1cc(nn1C) Nc2c3cn[nH]c3nc(n2)NC(COC(=O)NCCN)c4cccc c4; CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2 )N[C@@H](COC(=O)NCCN)c4ccccc4; Cn1nc(Nc2 nc(N[CH](COC(=O)NCCN)c3ccccc3)nc4[nH]ncc 24)cc1C(C)(C)C; Cn1nc(Nc2nc(N[C@@H](COC( =O)NCCN)c3ccccc3)nc4[nH]ncc24)cc1C(C)(C) C |
(2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethyl (2-aminoethyl)carbamate |
| 45939 | WIV CHEMBL5400313 |
1 | C21 H22 N6 O | InChI=1S/C21H22N6O/c1-12( 2)27-20-17(10-22-27)16(9- 19(24-20)13-4-5-13)21(28) 23-15-6-7-18-14(8-15)11-2 6(3)25-18/h6-13H,4-5H2,1- 3H3,(H,23,28); OYSDMQAUXHHEFN-UHFFFAOYSA-N |
CC(C)n1c2c(cn1)c(cc(n2)C3CC3)C(=O)Nc4ccc 5c(c4)cn(n5)C; CC(C)n1ncc2c1nc(cc2C(=O)N c3ccc4nn(C)cc4c3)C5CC5 |
6-cyclopropyl-~{N}-(2-methylindazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide |
| 45940 | WIW | 2 | C26 H24 N2 O7 S | InChI=1S/C26H24N2O7S/c1-3 0-19-7-13(8-20(31-2)23(19 )32-3)21-14-9-17-18(35-12 -34-17)10-15(14)24(16-11- 33-25(29)22(16)21)36-26-2 7-5-4-6-28-26/h4-10,16,21 -22,24H,11-12H2,1-3H3/t16 -,21+,22-,24+/m0/s1; VJWQXPQIWVFAAY-JNTAVDMJSA-N |
COc1cc(cc(c1OC)OC)C2c3cc4c(cc3C(C5C2C(=O )OC5)Sc6ncccn6)OCO4; COc1cc(cc(c1OC)OC)[ C@@H]2c3cc4c(cc3[C@H]([C@@H]5[C@@H]2C(=O )OC5)Sc6ncccn6)OCO4; COc1cc(cc(OC)c1OC)[ C@H]2[C@@H]3[C@H](COC3=O)[C@H](Sc4ncccn4 )c5cc6OCOc6cc25; COc1cc(cc(OC)c1OC)[CH]2 [CH]3[CH](COC3=O)[CH](Sc4ncccn4)c5cc6OCO c6cc25 |
(5~{S},5~{a}~{R},8~{a}~{R},9~{R})-5-pyrimidin-2-ylsulfanyl-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one |
| 45941 | WIX | 2 | C23 H34 Cl N3 O9 S | InChI=1S/C23H34ClN3O9S/c1 -13(2)9-17(27-22(31)36-12 -23(3,32)15-5-4-6-16(24)1 1-15)20(29)26-18(21(30)37 (33,34)35)10-14-7-8-25-19 (14)28/h4-6,11,13-14,17-1 8,21,30,32H,7-10,12H2,1-3 H3,(H,25,28)(H,26,29)(H,2 7,31)(H,33,34,35)/t14-,17 -,18-,21-,23-/m0/s1; HSKHDUVNVQYLID-GRIKLCOCSA-N |
Clc1cccc(c1)C(C)(O)COC(=O)NC(CC(C)C)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)O CC(C)(c2cccc(c2)Cl)O; CC(C)C[C@@H](C(=O) N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(= O)O)NC(=O)OC[C@@](C)(c2cccc(c2)Cl)O; CC( C)C[CH](NC(=O)OC[C](C)(O)c1cccc(Cl)c1)C( =O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O) =O; CC(C)C[C@H](NC(=O)OC[C@](C)(O)c1cccc (Cl)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@ H](O)[S](O)(=O)=O |
(1S,2S)-2-[(N-{[(2R)-2-(3-chlorophenyl)-2-hydroxypropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 45942 | WIY CHEMBL4438811 ZINC000004290166 |
3 | C4 H7 F3 O | InChI=1S/C4H7F3O/c5-4(6,7 )2-1-3-8/h8H,1-3H2; VKRFUGHXKNNIJO-UHFFFAOYSA-N |
C(CC(F)(F)F)CO; FC(F)(F)CCCO; OCCCC(F)(F )F |
4,4,4-trifluorobutan-1-ol |
| 45943 | WIZ | 1 | C25 H23 Br N4 O5 | InChI=1S/C25H23BrN4O5/c1- 14(29-22(31)13-23(32)30-1 8-8-5-15(6-9-18)24(27)28) 16-7-10-21(20(26)12-16)35 -19-4-2-3-17(11-19)25(33) 34/h2-12,14H,13H2,1H3,(H3 ,27,28)(H,29,31)(H,30,32) (H,33,34)/t14-/m0/s1; IZJDVOLJHMNMMC-AWEZNQCLSA-N |
[H]/N=C(/c1ccc(cc1)NC(=O)CC(=O)N[C@@H](C )c2ccc(c(c2)Br)Oc3cccc(c3)C(=O)O)\N; C[C H](NC(=O)CC(=O)Nc1ccc(cc1)C(N)=N)c2ccc(O c3cccc(c3)C(O)=O)c(Br)c2; C[C@H](NC(=O)C C(=O)Nc1ccc(cc1)C(N)=N)c2ccc(Oc3cccc(c3) C(O)=O)c(Br)c2; CC(c1ccc(c(c1)Br)Oc2cccc (c2)C(=O)O)NC(=O)CC(=O)Nc3ccc(cc3)C(=N)N |
3-[2-bromanyl-4-[(1~{S})-1-[[3-[(4-carbamimidoylphenyl)amino]-3-oxidanylidene-propanoyl]amino]ethyl]phenoxy]benzoic acid |
| 45944 | WJ0 | 2 | C23 H32 Cl N3 O9 S | InChI=1S/C23H32ClN3O9S/c1 -13(2)9-17(27-22(31)36-12 -23(3,32)15-5-4-6-16(24)1 1-15)20(29)26-18(21(30)37 (33,34)35)10-14-7-8-25-19 (14)28/h4-6,8,11,13-14,17 -18,21,30,32H,7,9-10,12H2 ,1-3H3,(H,26,29)(H,27,31) (H,33,34,35)/t14-,17-,18- ,21+,23+/m0/s1; ZBIMUYMJHGTCAY-BNVIUNNUSA-N |
CC(C)CC(C(=O)NC(CC1CC=NC1=O)C(O)S(=O)(=O )O)NC(=O)OCC(C)(c2cccc(c2)Cl)O; CC(C)C[C H](NC(=O)OC[C](C)(O)c1cccc(Cl)c1)C(=O)N[ CH](C[CH]2CC=NC2=O)[CH](O)[S](O)(=O)=O; CC(C)C[C@H](NC(=O)OC[C@@](C)(O)c1cccc(Cl )c1)C(=O)N[C@@H](C[C@@H]2CC=NC2=O)[C@H]( O)[S](O)(=O)=O; O=C1N=CCC1CC(NC(=O)C(CC( C)C)NC(=O)OCC(C)(O)c1cccc(Cl)c1)C(O)S(=O )(=O)O; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H ]1CC=NC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OC[C @](C)(c2cccc(c2)Cl)O |
(1R,2S)-2-[(N-{[(2S)-2-(3-chlorophenyl)-2-hydroxypropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propane-1-sulfonic acid |
| 45945 | WJ1 ZINC000001594385 |
2 | C9 H9 Cl O2 | InChI=1S/C9H9ClO2/c10-8(9 (11)12)6-7-4-2-1-3-5-7/h1 -5,8H,6H2,(H,11,12)/t8-/m 0/s1; LIDRHDRWTSPELB-QMMMGPOBSA-N |
c1ccc(cc1)CC(C(=O)O)Cl; c1ccc(cc1)C[C@@H ](C(=O)O)Cl; OC(=O)[CH](Cl)Cc1ccccc1; OC (=O)[C@@H](Cl)Cc1ccccc1 |
(S)-2-chloro-3-phenylpropanoic acid |
| 45946 | WJ2 ZINC000002507433 |
1 | C9 H9 Cl O2 | InChI=1S/C9H9ClO2/c10-8(9 (11)12)6-7-4-2-1-3-5-7/h1 -5,8H,6H2,(H,11,12)/t8-/m 1/s1; LIDRHDRWTSPELB-MRVPVSSYSA-N |
ClC(C(=O)O)Cc1ccccc1; c1ccc(cc1)CC(C(=O) O)Cl; c1ccc(cc1)C[C@H](C(=O)O)Cl; OC(=O) [CH](Cl)Cc1ccccc1; OC(=O)[C@H](Cl)Cc1ccc cc1 |
(2R)-2-chloro-3-phenylpropanoic acid |
| 45947 | WJ3 ZINC000075245321 |
1 | C9 H4 Cl2 F6 O2 | InChI=1S/C9H4Cl2F6O2/c10- 4-1-3(2-5(11)6(4)18)7(19, 8(12,13)14)9(15,16)17/h1- 2,18-19H; GNDUHMGWXSDQOT-UHFFFAOYSA-N |
Oc1c(Cl)cc(cc1Cl)C(O)(C(F)(F)F)C(F)(F)F; c1c(cc(c(c1Cl)O)Cl)C(C(F)(F)F)(C(F)(F)F )O; Clc1cc(cc(Cl)c1O)C(O)(C(F)(F)F)C(F)( F)F |
2,6-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol |
| 45948 | WJ4 ZINC000020223865 |
3 | C7 H10 Cl N3 O S | InChI=1S/C7H10ClN3OS/c8-7 -6(9-10-13-7)5-11-1-3-12- 4-2-11/h1-5H2; PTFMLOCDFPJQDW-UHFFFAOYSA-N |
C1COCCN1Cc2c(snn2)Cl; n1c(c(Cl)sn1)CN2CC OCC2; Clc1snnc1CN2CCOCC2 |
4-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]morpholine |
| 45949 | WJ5 | 2 | C21 H23 Cl2 N3 O3 S | InChI=1S/C21H23Cl2N3O3S/c 1-14-2-6-19(7-3-14)30(28, 29)26-12-16-10-25(11-17(1 6)13-26)21(27)24-9-15-4-5 -18(22)8-20(15)23/h2-8,16 -17H,9-13H2,1H3,(H,24,27) /t16-,17+; SCQXAOYLXUOAEA-CALCHBBNSA-N |
Cc1ccc(cc1)[S](=O)(=O)N2C[CH]3CN(C[CH]3C 2)C(=O)NCc4ccc(Cl)cc4Cl; Cc1ccc(cc1)S(=O )(=O)N2C[C@H]3CN(C[C@H]3C2)C(=O)NCc4ccc( cc4Cl)Cl; Cc1ccc(cc1)[S](=O)(=O)N2C[C@@H ]3CN(C[C@@H]3C2)C(=O)NCc4ccc(Cl)cc4Cl; C c1ccc(cc1)S(=O)(=O)N2CC3CN(CC3C2)C(=O)NC c4ccc(cc4Cl)Cl |
(3~{a}~{R},6~{a}~{S})-~{N}-[(2,4-dichlorophenyl)methyl]-5-(4-methylphenyl)sulfonyl-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrole-2-carboxamide; 1''-3'gc(etheno)ADPR |
| 45950 | WJ6 | 2 | C44 H51 N13 O7 | InChI=1S/C44H51N13O7/c1-6 -56-33(19-25(3)51-56)41(6 0)49-43-48-32-24-30(40(46 )59)38-29(21-27(5)64-38)3 6(32)54(43)12-8-9-13-55-3 7-31(47-44(55)50-42(61)34 -20-26(4)52-57(34)7-2)22- 28(39(45)58)23-35(37)63-1 6-10-11-53-14-17-62-18-15 -53/h8-9,19-24H,6-7,10-18 H2,1-5H3,(H2,45,58)(H2,46 ,59)(H,47,50,61)(H,48,49, 60)/b9-8+; FFHNIZGXZIQOQX-CMDGGOBGSA-N |
CCn1c(cc(n1)C)C(=O)Nc2nc3cc(cc(c3n2CC=CC n4c5c6cc(oc6c(cc5nc4NC(=O)c7cc(nn7CC)C)C (=O)N)C)OCCCN8CCOCC8)C(=O)N; CCn1c(cc(n1 )C)C(=O)Nc2nc3cc(cc(c3n2C/C=C/Cn4c5c6cc( oc6c(cc5nc4NC(=O)c7cc(nn7CC)C)C(=O)N)C)O CCCN8CCOCC8)C(=O)N; CCn1nc(C)cc1C(=O)Nc2 nc3cc(cc(OCCCN4CCOCC4)c3n2CC=CCn5c(NC(=O )c6cc(C)nn6CC)nc7cc(C(N)=O)c8oc(C)cc8c57 )C(N)=O; CCn1nc(C)cc1C(=O)Nc2nc3cc(cc(OC CCN4CCOCC4)c3n2C/C=C/Cn5c(NC(=O)c6cc(C)n n6CC)nc7cc(C(N)=O)c8oc(C)cc8c57)C(N)=O; Cc1cc(n(CC)n1)C(=O)Nc1nc2cc(C(N)=O)c3oc( C)cc3c2n1C\C=C\Cn1c(NC(=O)c2cc(C)nn2CC)n c2cc(cc(OCCCN3CCOCC3)c21)C(N)=O |
1-[(2E)-4-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-[3-(morpholin-4-yl)propoxy]-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methyl-1H-furo[3,2-e]benzimidazole-5-carboxamide |
| 45951 | WJ7 CHEMBL4965702 ZINC000019422048 |
5 | C9 H9 Br F N O | InChI=1S/C9H9BrFNO/c1-12( 2)9(13)7-4-3-6(11)5-8(7)1 0/h3-5H,1-2H3; CGUIJOTZYHWBSQ-UHFFFAOYSA-N |
CN(C)C(=O)c1ccc(cc1Br)F; c1cc(cc(Br)c1C( N(C)C)=O)F; CN(C)C(=O)c1ccc(F)cc1Br |
2-bromo-4-fluoro-N,N-dimethylbenzamide |
| 45952 | WJ8 | 1 | C12 H9 Cl N4 O | InChI=1S/C12H9ClN4O/c13-7 -9-6-10(18)17-12(14-9)15- 11(16-17)8-4-2-1-3-5-8/h1 -6H,7H2,(H,14,15,16); WZIPDUUXDBOGQV-UHFFFAOYSA-N |
ClCC1=CC(=O)n2nc(nc2N1)c3ccccc3; c1ccc(c c1)c2nc3n(n2)C(=O)C=C(N3)CCl; O=C1C=C(Nc 2nc(nn12)c1ccccc1)CCl |
(8S)-5-(chloromethyl)-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one |
| 45953 | WJ9 CHEMBL5095099 DB17582 |
3 | C26 H34 F3 N5 O3 | InChI=1S/C26H34F3N5O3/c1- 17-3-4-21(31-25(36)34-6-5 -19(15-34)14-26(27,28)29) 13-22(17)20-11-23(30-18(2 )16-35)32-24(12-20)33-7-9 -37-10-8-33/h3-4,11-13,18 -19,35H,5-10,14-16H2,1-2H 3,(H,30,32)(H,31,36)/t18- ,19+/m1/s1; GZMYLSJUNSCMTD-MOPGFXCFSA-N |
Cc1ccc(cc1c2cc(nc(c2)N3CCOCC3)N[C@H](C)C O)NC(=O)N4CC[C@H](C4)CC(F)(F)F; C[C@H](C O)Nc1cc(cc(n1)N2CCOCC2)c3cc(NC(=O)N4CC[C @H](C4)CC(F)(F)F)ccc3C; C[CH](CO)Nc1cc(c c(n1)N2CCOCC2)c3cc(NC(=O)N4CC[CH](C4)CC( F)(F)F)ccc3C; Cc1ccc(cc1c2cc(nc(c2)N3CCO CC3)NC(C)CO)NC(=O)N4CCC(C4)CC(F)(F)F |
Exarafenib; (3~{S})-~{N}-[4-methyl-3-[2-morpholin-4-yl-6-[[(2~{R})-1-oxidanylpropan-2-yl]amino]pyridin-4-yl]phenyl]-3-[2,2,2-tris(fluoranyl)ethyl]pyrrolidine-1-carboxamide |
| 45954 | WJA ZINC000020257832 |
4 | C6 H10 N2 O3 S | InChI=1S/C6H10N2O3S/c1-5- 3-6(8-11-5)4-12(9,10)7-2/ h3,7H,4H2,1-2H3; SDSNLNFNGILSAL-UHFFFAOYSA-N |
CN[S](=O)(=O)Cc1cc(C)on1; Cc1cc(no1)CS(= O)(=O)NC; n1c(CS(NC)(=O)=O)cc(o1)C |
N-methyl-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide |
| 45955 | WJB | 2 | C24 H37 N3 O10 S2 | InChI=1S/C24H37N3O10S2/c1 -15(2)12-18(21(29)26-19(2 2(30)39(34,35)36)13-16-10 -11-25-20(16)28)27-23(31) 37-14-24(3,4)38(32,33)17- 8-6-5-7-9-17/h5-9,15-16,1 8-19,22,30H,10-14H2,1-4H3 ,(H,25,28)(H,26,29)(H,27, 31)(H,34,35,36)/t16-,18-, 19-,22+/m0/s1; ATVOVJHWVGHVRU-JLEJFLCFSA-N |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O) O)NC(=O)OCC(C)(C)S(=O)(=O)c2ccccc2; CC(C )C[CH](NC(=O)OCC(C)(C)[S](=O)(=O)c1ccccc 1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O) (=O)=O; CC(C)C[C@H](NC(=O)OCC(C)(C)[S](= O)(=O)c1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC 2=O)[C@H](O)[S](O)(=O)=O; 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)S(=O)(=O)c2ccccc2; CC(C)CC(NC(=O)OCC(C)(C)S(=O)(=O)c1ccccc 1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O |
(1R,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 45956 | WJC CHEMBL5421417 |
1 | C21 H19 N O3 | InChI=1S/C21H19NO3/c1-15- 10-11-20(19(12-15)21(23)2 4)22-17-8-5-9-18(13-17)25 -14-16-6-3-2-4-7-16/h2-13 ,22H,14H2,1H3,(H,23,24); WDRAJWHANCQFDD-UHFFFAOYSA-N |
Cc1ccc(Nc2cccc(OCc3ccccc3)c2)c(c1)C(O)=O ; Cc1ccc(c(c1)C(=O)O)Nc2cccc(c2)OCc3cccc c3 |
5-methyl-2-[(3-phenylmethoxyphenyl)amino]benzoic acid |
| 45957 | WJD ZINC000000047226 |
7 | C9 H11 N O2 | InChI=1S/C9H11NO2/c1-12-7 -9(11)10-8-5-3-2-4-6-8/h2 -6H,7H2,1H3,(H,10,11); LEQAQBFYCMENLP-UHFFFAOYSA-N |
c1ccccc1NC(COC)=O; COCC(=O)Nc1ccccc1 | 2-methoxy-N-phenylacetamide |
| 45958 | WJE | 2 | C19 H13 Br2 N O3 | InChI=1S/C19H13Br2NO3/c20 -13-8-15-16(17(21)18(13)2 4)11-6-7-14(23)12(19(11)2 5-15)9-22-10-4-2-1-3-5-10 /h1-5,8-9,22,24H,6-7H2; PWVSFUXHEKWYBC-UHFFFAOYSA-N |
Oc1c(Br)cc2oc3c(CCC(=O)C3=CNc4ccccc4)c2c 1Br; Oc1c(Br)cc2oc3c(CCC(=O)\C3=C/Nc4ccc cc4)c2c1Br; c1ccc(cc1)NC=C2c3c(c4c(o3)cc (c(c4Br)O)Br)CCC2=O; c1ccc(cc1)N/C=C\2/c 3c(c4c(o3)cc(c(c4Br)O)Br)CCC2=O |
(4~{Z})-7,9-bis(bromanyl)-8-oxidanyl-4-(phenylazanylmethylidene)-1,2-dihydrodibenzofuran-3-one |
| 45959 | WJF | 2 | C24 H29 Cl N4 O5 | InChI=1S/C24H29ClN4O5/c25 -18-9-17(24-27-14-34-28-2 4)10-19(11-18)26-7-5-15-1 -3-16(4-2-15)6-8-29-12-21 (31)23(33)22(32)20(29)13- 30/h1-4,9-11,14,20-23,26, 30-33H,5-8,12-13H2/t20-,2 1+,22-,23-/m1/s1; IECIOXOWPHIYDY-KAOXLYBCSA-N |
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC c2ccc(CCNc3cc(Cl)cc(c3)c4nocn4)cc2; c1cc (ccc1CCNc2cc(cc(c2)Cl)c3ncon3)CCN4C[C@@H ]([C@H]([C@@H]([C@H]4CO)O)O)O; OC[CH]1[C H](O)[CH](O)[CH](O)CN1CCc2ccc(CCNc3cc(Cl )cc(c3)c4nocn4)cc2; c1cc(ccc1CCNc2cc(cc( c2)Cl)c3ncon3)CCN4CC(C(C(C4CO)O)O)O; OCC 1C(O)C(O)C(O)CN1CCc1ccc(cc1)CCNc1cc(Cl)c c(c1)c1ncon1 |
(2R,3R,4R,5S)-1-{2-[4-(2-{[(5M)-3-chloro-5-(1,2,4-oxadiazol-3-yl)phenyl]amino}ethyl)phenyl]ethyl}-2-(hydroxymethyl)piperidine-3,4,5-triol |
| 45960 | WJG | 7 | C14 H15 N O | InChI=1S/C14H15NO/c1-16-1 3-9-7-12(8-10-13)14(15)11 -5-3-2-4-6-11/h2-10,14H,1 5H2,1H3; MXDBCXKVTJDKNP-UHFFFAOYSA-N |
COc1ccc(cc1)C(c2ccccc2)N; COc1ccc(cc1)[C H](N)c2ccccc2; COc1ccc(cc1)[C@@H](c2cccc c2)N; COc1ccc(cc1)[C@@H](N)c2ccccc2; c2( C(N)c1ccccc1)ccc(OC)cc2 |
(S)-1-(4-methoxyphenyl)-1-phenylmethanamine |
| 45961 | WJH CHEMBL5812776 |
2 | C20 H21 N3 O5 S | InChI=1S/C20H21N3O5S/c24- 17(11-7-8-27-9-13(11)20(2 5)26)22-19-15(12-3-1-2-4- 14(12)29-19)18-21-16(23-2 8-18)10-5-6-10/h10H,1-9H2 ,(H,22,24)(H,25,26); SDROMBPMGRXOSJ-UHFFFAOYSA-N |
C1CCc2c(c(c(s2)NC(=O)C3=C(COCC3)C(=O)O)c 4nc(no4)C5CC5)C1; O=C(O)C=1COCCC=1C(=O)N c1sc2CCCCc2c1c1nc(no1)C1CC1; OC(=O)C1=C( CCOC1)C(=O)Nc2sc3CCCCc3c2c4onc(n4)C5CC5 |
4-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-5,6-dihydro-2H-pyran-3-carboxylic acid |
| 45962 | WJI | 2 | C19 H23 Br N4 O | InChI=1S/C19H23BrN4O/c1-1 1(2)10-13-15(19(13,3)4)18 (25)24-14-7-6-12(16(20)23 -14)17-21-8-5-9-22-17/h5- 9,11,13,15H,10H2,1-4H3,(H ,23,24,25)/t13-,15+/m0/s1; KQDXNUOVSJVMBP-DZGCQCFKSA-N |
CC(C)CC1C(C(=O)Nc2nc(Br)c(cc2)c2ncccn2)C 1(C)C; CC(C)C[C@H]1[C@H](C(=O)Nc2ccc(c(B r)n2)c3ncccn3)C1(C)C; CC(C)CC1C(C1(C)C)C (=O)Nc2ccc(c(n2)Br)c3ncccn3; CC(C)C[C@H] 1[C@@H](C1(C)C)C(=O)Nc2ccc(c(n2)Br)c3ncc cn3; CC(C)C[CH]1[CH](C(=O)Nc2ccc(c(Br)n2 )c3ncccn3)C1(C)C |
(1S,3S)-N-[6-bromo-5-(pyrimidin-2-yl)pyridin-2-yl]-2,2-dimethyl-3-(2-methylpropyl)cyclopropane-1-carboxamide |
| 45963 | WJJ ZINC000096487410 |
1 | C10 H12 Br N O | InChI=1S/C10H12BrNO/c1-7( 10(12)13)6-8-2-4-9(11)5-3 -8/h2-5,7H,6H2,1H3,(H2,12 ,13)/t7-/m1/s1; VNVHVVCGGLSQIF-SSDOTTSWSA-N |
C[C@@H](Cc1ccc(Br)cc1)C(N)=O; C[C@@H](Cc 1ccc(cc1)Br)C(=O)N; C[CH](Cc1ccc(Br)cc1) C(N)=O; CC(Cc1ccc(cc1)Br)C(=O)N; c1cc(cc c1CC(C)C(N)=O)Br |
(2R)-3-(4-bromophenyl)-2-methylpropanamide |
| 45964 | WJK | 2 | C23 H22 N6 O | InChI=1S/C23H22N6O/c1-2-1 8-15-29(23-21(30-18)8-5-1 3-24-23)14-16-9-11-17(12- 10-16)19-6-3-4-7-20(19)22 -25-27-28-26-22/h3-13,18H ,2,14-15H2,1H3,(H,25,26,2 7,28)/t18-/m0/s1; FPJQYVJROWEOEU-SFHVURJKSA-N |
CCC1CN(c2c(cccn2)O1)Cc3ccc(cc3)c4ccccc4c 5[nH]nnn5; CCC1CN(Cc2ccc(cc2)c2ccccc2c2n nn[NH]2)c2ncccc2O1; CC[C@H]1CN(c2c(cccn2 )O1)Cc3ccc(cc3)c4ccccc4c5[nH]nnn5; CC[CH ]1CN(Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)c5ncc cc5O1; CC[C@H]1CN(Cc2ccc(cc2)c3ccccc3c4[ nH]nnn4)c5ncccc5O1 |
(2S)-2-ethyl-4-{[(2'M)-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine |
| 45965 | WJL CHEMBL5433543 ZINC000089894005 |
1 | C20 H20 N6 O | InChI=1S/C20H20N6O/c1-11( 2)26-19-16(10-22-26)15(8- 18(24-19)12-3-4-12)20(27) 23-14-5-6-17-13(7-14)9-21 -25-17/h5-12H,3-4H2,1-2H3 ,(H,21,25)(H,23,27); PXRSIUNAVCSATM-UHFFFAOYSA-N |
CC(C)n1c2c(cn1)c(cc(n2)C3CC3)C(=O)Nc4ccc 5c(c4)cn[nH]5; CC(C)n1ncc2c1nc(cc2C(=O)N c3ccc4[nH]ncc4c3)C5CC5 |
6-cyclopropyl-~{N}-(1~{H}-indazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide |
| 45966 | WJM ZINC000035889362 |
1 | C11 H15 N3 O3 | InChI=1S/C11H15N3O3/c12-1 0(15)8-13-3-5-14(6-4-13)1 1(16)9-2-1-7-17-9/h1-2,7H ,3-6,8H2,(H2,12,15); ZHALJTYSCWNFOY-UHFFFAOYSA-N |
N1(CCN(CC1)C(=O)c2ccco2)CC(N)=O; c1cc(oc 1)C(=O)N2CCN(CC2)CC(=O)N; NC(=O)CN1CCN(C C1)C(=O)c2occc2 |
2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide |
| 45967 | WJN CHEMBL1337519 ZINC000001033551 |
2 | C14 H12 F3 N3 O3 S | InChI=1S/C14H12F3N3O3S/c1 5-14(16,17)9-1-3-10(4-2-9 )19-13(21)20-11-5-7-12(8- 6-11)24(18,22)23/h1-8H,(H 2,18,22,23)(H2,19,20,21); PTTQRLLAHZHAEV-UHFFFAOYSA-N |
O=S(N)(=O)c1ccc(NC(=O)Nc2ccc(cc2)C(F)(F) F)cc1; N[S](=O)(=O)c1ccc(NC(=O)Nc2ccc(cc 2)C(F)(F)F)cc1; c1cc(ccc1C(F)(F)F)NC(=O) Nc2ccc(cc2)S(=O)(=O)N |
4-{[4-(trifluoromethyl)phenyl]carbamamido}benzene-1-sulfonamide |
| 45968 | WJO CHEMBL5403395 |
2 | C24 H33 N3 O5 | InChI=1S/C24H33N3O5/c28-1 6-21-23(30)24(31)22(29)15 -27(21)14-18-3-1-17(2-4-1 8)13-25-19-5-7-20(8-6-19) 26-9-11-32-12-10-26/h1-8, 21-25,28-31H,9-16H2/t21-, 22+,23-,24-/m1/s1; HPZPDVLNVNESAM-UEQSERJNSA-N |
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc 2ccc(CNc3ccc(cc3)N4CCOCC4)cc2; c1cc(ccc1 CNc2ccc(cc2)N3CCOCC3)CN4CC(C(C(C4CO)O)O) O; OCC1C(O)C(O)C(O)CN1Cc1ccc(cc1)CNc1ccc (cc1)N1CCOCC1; c1cc(ccc1CNc2ccc(cc2)N3CC OCC3)CN4C[C@@H]([C@H]([C@@H]([C@H]4CO)O) O)O; OC[CH]1[CH](O)[CH](O)[CH](O)CN1Cc2c cc(CNc3ccc(cc3)N4CCOCC4)cc2 |
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(4-{[4-(morpholin-4-yl)anilino]methyl}phenyl)methyl]piperidine-3,4,5-triol |
| 45969 | WJP | 6 | C26 H48 O7 P2 | InChI=1S/C26H48O7P2/c1-22 (2)12-8-13-23(3)14-9-15-2 4(4)16-10-17-25(5)18-11-1 9-26(6)20-21-32-35(29,30) 33-34(27,28)31-7/h12,14,1 6,18,26H,8-11,13,15,17,19 -21H2,1-7H3,(H,27,28)(H,2 9,30)/b23-14+,24-16+,25-1 8-/t26-/m1/s1; GDOCHZBDTMOKKR-FEJNUDJDSA-N |
C[C@H](CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/ CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC; CO[P]( O)(=O)O[P](O)(=O)OCC[CH](C)CCC=C(C)CCC=C (C)CCC=C(C)CCC=C(C)C; CC(CC[C@H]=C(CC\C= C(/C)CC\C=C(\CC[C@H]=C(C)C)C)C)CCOP(=O)( O)OP(OC)(=O)O; CC(CCC=C(C)CCC=C(C)CCC=C( C)CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC; CO[P ](O)(=O)O[P](O)(=O)OCC[C@H](C)CC/C=C(/C) CC\C=C(/C)CC\C=C(/C)CCC=C(C)C |
methyl (3R,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl dihydrogen diphosphate; dolichol-pp |
| 45970 | WJQ | 1 | C12 H10 Br N O4 S | InChI=1S/C12H10BrNO4S/c13 -8-3-1-2-7(4-8)9-17-5-12( 6-18-9)10(15)14-11(16)19- 12/h1-4,9H,5-6H2,(H,14,15 ,16)/t9-,12+; LCJOZZRUPQYHNU-WVSHTKLVSA-N |
c1cc(cc(c1)Br)C2OCC3(CO2)C(=O)NC(=O)S3; Brc1cccc(c1)[CH]2OC[C]3(CO2)SC(=O)NC3=O; Brc1cccc(c1)C1OCC2(CO1)SC(=O)NC2=O; Brc 1cccc(c1)[C@@H]2OC[C@@]3(CO2)SC(=O)NC3=O |
(5s,8s)-8-(3-bromophenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-2,4-dione |
| 45971 | WJR | 2 | C114 H199 N3 O54 P2 | InChI=1S/C114H199N3O54P2/ c1-9-16-23-29-32-33-35-40 -47-54-85(131)157-73(52-4 5-39-34-30-24-17-10-2)59- 88(134)163-103-91(117-83( 129)58-72(51-43-37-27-20- 13-5)158-86(132)55-70(123 )49-42-36-26-19-12-4)106( 154-66-80-94(137)102(162- 87(133)56-69(122)48-41-22 -15-7)90(108(160-80)171-1 73(151,152)153)116-82(128 )57-71(50-44-38-31-25-18- 11-3)156-84(130)53-46-28- 21-14-6)161-81(101(103)17 0-172(148,149)150)67-155- 112(109(142)143)62-79(165 -113(110(144)145)60-74(12 4)92(135)97(166-113)75(12 5)63-118)100(99(168-112)7 7(127)65-120)169-114(111( 146)147)61-78(93(136)98(1 67-114)76(126)64-119)159- 107-89(115-68(8)121)95(13 8)96(139)104(164-107)105( 140)141/h69-81,89-104,106 -108,118-120,122-127,135- 139H,9-67H2,1-8H3,(H,115, 121)(H,116,128)(H,117,129 )(H,140,141)(H,142,143)(H ,144,145)(H,146,147)(H2,1 48,149,150)(H2,151,152,15 3)/t69-,70-,71-,72+,73+,7 4-,75-,76-,77-,78-,79-,80 -,81-,89-,90-,91-,92-,93- ,94-,95-,96+,97-,98-,99-, 100-,101-,102-,103-,104+, 106-,107-,108-,112-,113-, 114+/m1/s1; CKLRQXJUGMYJLR-FKAAXFFISA-N |
CCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCC)CC(=O) O[C@@H]1[C@@H](NC(=O)C[C@H](CCCCCCC)OC(= O)C[C@H](O)CCCCCCC)[C@H](OC[C@H]2O[C@H]( O[P](O)(O)=O)[C@H](NC(=O)C[C@@H](CCCCCCC C)OC(=O)CCCCCC)[C@@H](OC(=O)C[C@H](O)CCC CC)[C@@H]2O)O[C@H](CO[C@@]3(C[C@@H](O[C@ @]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O) CO)C(O)=O)[C@@H](O[C@@]5(C[C@@H](O[C@@H] 6O[C@@H]([C@@H](O)[C@H](O)[C@H]6NC(C)=O) C(O)=O)[C@@H](O)[C@H](O5)[C@H](O)CO)C(O) =O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@H]1O[P] (O)(O)=O; CCCCCCCCCCCC(=O)OC(CCCCCCCCC)C C(=O)OC1C(C(OC(C1OP(=O)(O)O)COC2(CC(C(C( O2)C(CO)O)OC3(CC(C(C(O3)C(CO)O)O)OC4C(C( C(C(O4)C(=O)O)O)O)NC(=O)C)C(=O)O)OC5(CC( C(C(O5)C(CO)O)O)O)C(=O)O)C(=O)O)OCC6C(C( C(C(O6)OP(=O)(O)O)NC(=O)CC(CCCCCCCC)OC(= O)CCCCCC)OC(=O)CC(CCCCC)O)O)NC(=O)CC(CCC CCCC)OC(=O)CC(CCCCCCC)O; CCCCCCCCCCCC(=O )O[C@@H](CCCCCCCCC)CC(=O)O[C@@H]1[C@H]([ C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2( C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@] 3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[ C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O )O)O)NC(=O)C)C(=O)O)O[C@@]5(C[C@H]([C@H] ([C@H](O5)[C@@H](CO)O)O)O)C(=O)O)C(=O)O) OC[C@@H]6[C@H]([C@@H]([C@H]([C@H](O6)OP( =O)(O)O)NC(=O)C[C@@H](CCCCCCCC)OC(=O)CCC CCC)OC(=O)C[C@@H](CCCCC)O)O)NC(=O)C[C@H] (CCCCCCC)OC(=O)C[C@@H](CCCCCCC)O; CCCCCC CCCCCC(=O)O[CH](CCCCCCCCC)CC(=O)O[CH]1[C H](NC(=O)C[CH](CCCCCCC)OC(=O)C[CH](O)CCC CCCC)[CH](OC[CH]2O[CH](O[P](O)(O)=O)[CH] (NC(=O)C[CH](CCCCCCCC)OC(=O)CCCCCC)[CH]( OC(=O)C[CH](O)CCCCC)[CH]2O)O[CH](CO[C]3( C[CH](O[C]4(C[CH](O)[CH](O)[CH](O4)[CH]( O)CO)C(O)=O)[CH](O[C]5(C[CH](O[CH]6O[CH] ([CH](O)[CH](O)[CH]6NC(C)=O)C(O)=O)[CH]( O)[CH](O5)[CH](O)CO)C(O)=O)[CH](O3)[CH]( O)CO)C(O)=O)[CH]1O[P](O)(O)=O |
(2~{R},4~{R},5~{R},6~{R})-2-[(2~{R},4~{R},5~{R},6~{R})-5-[(2~{S},4~{R},5~{R},6~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-acetamido-6-carboxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-5-oxidanyl-oxan-2-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-4-[(3~{S})-3-dodecanoyloxydodecanoyl]oxy-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-heptanoyloxyundecanoyl]amino]-3-oxidanyl-4-[(3~{R})-3-oxidanyloctanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-5-[[(3~{S})-3-[(3~{R})-3-oxidanyldecanoyl]oxydecanoyl]amino]-3-phosphonooxy-oxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4,5-bis(oxidanyl)oxane-2-carboxylic acid |
| 45972 | WJS | 2 | C24 H20 N O9 P | InChI=1S/C24H50NO9P/c1-2- 3-4-5-6-7-8-9-10-11-12-13 -14-15-16-17-23(27)32-18- 21(26)19-33-35(30,31)34-2 0-22(25)24(28)29/h21-22,2 6,35H,2-20H2,1,25H3,(H,28 ,29)(H,30,31)/t21-,22+/m1 /s1; JFEXCESBNOAOBB-YADHBBJMSA-N |
[C][C][C][C][C][C][C][C][CH][CH][CH][CH] [CH][C][C][C][C]C(=O)OCC(CO[PH](=O)(O)OC C(C(=O)O)[NH3])O; [C][C][C][C][C][C][C][ C][CH][CH][CH][CH][CH][C][C][C][C]C(=O)O C[C@H](CO[PH](=O)(O)OC[C@@H](C(=O)O)[NH3 ])O; [C][C][C][C][C][C][C][C][CH][CH][CH ][CH][CH][C][C][C][C]C(=O)OC[CH](O)CO[PH ](O)(=O)OC[CH]([NH3])C(O)=O; [C][C][C][C ][C][C][C][C][CH][CH][CH][CH][CH][C][C][ C][C]C(=O)OC[C@@H](O)CO[PH](O)(=O)OC[C@H ]([NH3])C(O)=O |
(2~{S})-2-$l^{4}-azanyl-3-[[(2~{R})-3-octadecanoyloxy-2-oxidanyl-propoxy]-oxidanyl-oxidanylidene-$l^{6}-phosphanyl]oxy-propanoic acid |
| 45973 | WJT CHEMBL5419126 |
2 | C25 H30 N4 O6 S | InChI=1S/C25H30N4O6S/c1-3 6(34,35)20-10-18(21-3-2-8 -27-28-21)9-19(11-20)26-1 2-16-4-6-17(7-5-16)13-29- 14-23(31)25(33)24(32)22(2 9)15-30/h2-11,22-26,30-33 H,12-15H2,1H3/t22-,23+,24 -,25-/m1/s1; JBLOSSAOGRTETD-ZFFYZDHPSA-N |
CS(=O)(=O)c1cc(cc(c1)NCc2ccc(cc2)CN3CC(C (C(C3CO)O)O)O)c4cccnn4; C[S](=O)(=O)c1cc (NCc2ccc(CN3C[CH](O)[CH](O)[CH](O)[CH]3C O)cc2)cc(c1)c4cccnn4; CS(=O)(=O)c1cc(cc( c1)NCc2ccc(cc2)CN3C[C@@H]([C@H]([C@@H]([ C@H]3CO)O)O)O)c4cccnn4; CS(=O)(=O)c1cc(c c(c1)NCc1ccc(cc1)CN1CC(O)C(O)C(O)C1CO)c1 cccnn1; C[S](=O)(=O)c1cc(NCc2ccc(CN3C[C@ H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)cc(c1 )c4cccnn4 |
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[4-({[(5P)-3-(methanesulfonyl)-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol |
| 45974 | WJU CHEMBL3889982 |
1 | C22 H19 Cl N4 O2 | InChI=1S/C22H19ClN4O2/c23 -15-9-10-17-16(13-15)18(1 4-7-3-1-4-8-14)19(21-25-2 6-22(28)29-21)20(24-17)27 -11-5-2-6-12-27/h1,3-4,7- 10,13H,2,5-6,11-12H2,(H,2 6,28); KKPOBHHCNGNCLR-UHFFFAOYSA-N |
Clc1ccc2nc(N3CCCCC3)c(C4=NNC(=O)O4)c(c5c cccc5)c2c1; O=C1NN=C(O1)c1c(nc2ccc(Cl)cc 2c1c1ccccc1)N1CCCCC1; c1ccc(cc1)c2c3cc(c cc3nc(c2C4=NNC(=O)O4)N5CCCCC5)Cl |
(5M)-5-[6-chloro-4-phenyl-2-(piperidin-1-yl)quinolin-3-yl]-1,3,4-oxadiazol-2(3H)-one |
| 45975 | WJV CHEMBL4753474 |
1 | C20 H26 N4 O2 S | InChI=1S/C20H26N4O2S/c1-1 5-17(6-5-16-7-10-21-11-8- 16)27-19(23-15)24-18(25)2 2-12-14-26-13-9-20(2,3)4/ h7-8,10-11H,9,12-14H2,1-4 H3,(H2,22,23,24,25); LLAXZOBGRHVCCF-UHFFFAOYSA-N |
Cc1c(sc(n1)NC(=O)NCCOCCC(C)(C)C)C#Cc2ccn cc2; Cc1nc(NC(=O)NCCOCCC(C)(C)C)sc1C#Cc2 ccncc2; Cc1nc(NC(NCCOCCC(C)(C)C)=O)sc1C# Cc2ccncc2 |
N-[2-(3,3-dimethylbutoxy)ethyl]-N'-{4-methyl-5-[(pyridin-4-yl)ethynyl]-1,3-thiazol-2-yl}urea |
| 45976 | WJW | 2 | C114 H199 N3 O54 P2 | InChI=1S/C114H199N3O54P2/ c1-9-16-23-29-32-33-36-40 -47-54-85(131)157-73(52-4 5-39-35-31-25-18-11-3)59- 88(134)163-103-91(117-83( 129)58-72(51-44-37-26-19- 12-4)158-86(132)55-70(123 )49-42-38-34-30-24-17-10- 2)106(154-66-80-94(137)10 2(162-87(133)56-69(122)48 -41-22-15-7)90(108(160-80 )171-173(151,152)153)116- 82(128)57-71(50-43-27-20- 13-5)156-84(130)53-46-28- 21-14-6)161-81(101(103)17 0-172(148,149)150)67-155- 112(109(142)143)62-79(165 -113(110(144)145)60-74(12 4)92(135)97(166-113)75(12 5)63-118)100(99(168-112)7 7(127)65-120)169-114(111( 146)147)61-78(93(136)98(1 67-114)76(126)64-119)159- 107-89(115-68(8)121)95(13 8)96(139)104(164-107)105( 140)141/h69-81,89-104,106 -108,118-120,122-127,135- 139H,9-67H2,1-8H3,(H,115, 121)(H,116,128)(H,117,129 )(H,140,141)(H,142,143)(H ,144,145)(H,146,147)(H2,1 48,149,150)(H2,151,152,15 3)/t69-,70-,71-,72+,73+,7 4-,75-,76-,77-,78-,79-,80 -,81-,89-,90-,91-,92-,93- ,94-,95-,96+,97-,98-,99-, 100-,101-,102-,103-,104+, 106-,107-,108-,112-,113-, 114+/m1/s1; YMSQNHIIBFGVEI-FKAAXFFISA-N |
CCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCC)CC(=O) O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O )(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@ @H](CO)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[ C@@H](CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]( [C@H](O4)C(=O)O)O)O)NC(=O)C)C(=O)O)O[C@@ ]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O )C(=O)O)C(=O)O)OC[C@@H]6[C@H]([C@@H]([C@ H]([C@H](O6)OP(=O)(O)O)NC(=O)C[C@@H](CCC CCC)OC(=O)CCCCCC)OC(=O)C[C@@H](CCCCC)O)O )NC(=O)C[C@H](CCCCCCC)OC(=O)C[C@@H](CCCC CCCCC)O; CCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC (=O)OC1C(C(OC(C1OP(=O)(O)O)COC2(CC(C(C(O 2)C(CO)O)OC3(CC(C(C(O3)C(CO)O)O)OC4C(C(C (C(O4)C(=O)O)O)O)NC(=O)C)C(=O)O)OC5(CC(C (C(O5)C(CO)O)O)O)C(=O)O)C(=O)O)OCC6C(C(C (C(O6)OP(=O)(O)O)NC(=O)CC(CCCCCC)OC(=O)C CCCCC)OC(=O)CC(CCCCC)O)O)NC(=O)CC(CCCCCC C)OC(=O)CC(CCCCCCCCC)O; CCCCCCCCCCCC(=O) O[C@@H](CCCCCCCCC)CC(=O)O[C@@H]1[C@@H](N C(=O)C[C@H](CCCCCCC)OC(=O)C[C@H](O)CCCCC CCCC)[C@H](OC[C@H]2O[C@H](O[P](O)(O)=O)[ C@H](NC(=O)C[C@@H](CCCCCC)OC(=O)CCCCCC)[ C@@H](OC(=O)C[C@H](O)CCCCC)[C@@H]2O)O[C@ H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C @@H](O)[C@H](O4)[C@H](O)CO)C(O)=O)[C@@H] (O[C@@]5(C[C@@H](O[C@@H]6O[C@@H]([C@@H]( O)[C@H](O)[C@H]6NC(C)=O)C(O)=O)[C@@H](O) [C@H](O5)[C@H](O)CO)C(O)=O)[C@H](O3)[C@H ](O)CO)C(O)=O)[C@H]1O[P](O)(O)=O; CCCCCC CCCCCC(=O)O[CH](CCCCCCCCC)CC(=O)O[CH]1[C H](NC(=O)C[CH](CCCCCCC)OC(=O)C[CH](O)CCC CCCCCC)[CH](OC[CH]2O[CH](O[P](O)(O)=O)[C H](NC(=O)C[CH](CCCCCC)OC(=O)CCCCCC)[CH]( OC(=O)C[CH](O)CCCCC)[CH]2O)O[CH](CO[C]3( C[CH](O[C]4(C[CH](O)[CH](O)[CH](O4)[CH]( O)CO)C(O)=O)[CH](O[C]5(C[CH](O[CH]6O[CH] ([CH](O)[CH](O)[CH]6NC(C)=O)C(O)=O)[CH]( O)[CH](O5)[CH](O)CO)C(O)=O)[CH](O3)[CH]( O)CO)C(O)=O)[CH]1O[P](O)(O)=O |
(2~{R},4~{R},5~{R},6~{R})-2-[(2~{R},4~{R},5~{R},6~{R})-5-[(2~{S},4~{R},5~{R},6~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-acetamido-6-carboxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-5-oxidanyl-oxan-2-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-4-[(3~{S})-3-dodecanoyloxydodecanoyl]oxy-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-heptanoyloxynonanoyl]amino]-3-oxidanyl-4-[(3~{R})-3-oxidanyloctanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-5-[[(3~{S})-3-[(3~{R})-3-oxidanyldodecanoyl]oxydecanoyl]amino]-3-phosphonooxy-oxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4,5-bis(oxidanyl)oxane-2-carboxylic acid |
| 45977 | WJX CHEMBL4298128 DB15444 |
3 | C26 H34 F3 N7 O4 S | InChI=1S/C26H34F3N7O4S/c1 -16-12-25(5,6)35(13-16)22 -18(23(37)33-41(38,39)19- 14-34(7)31-17(19)2)8-9-20 (30-22)36-11-10-21(32-36) 40-15-24(3,4)26(27,28)29/ h8-11,14,16H,12-13,15H2,1 -7H3,(H,33,37)/t16-/m0/s1; MVRHVFSOIWFBTE-INIZCTEOSA-N |
C[CH]1CN(c2nc(ccc2C(=O)N[S](=O)(=O)c3cn( C)nc3C)n4ccc(OCC(C)(C)C(F)(F)F)n4)C(C)(C )C1; C[C@@H]1CN(c2nc(ccc2C(=O)N[S](=O)(= O)c3cn(C)nc3C)n4ccc(OCC(C)(C)C(F)(F)F)n4 )C(C)(C)C1; Cc1c(cn(n1)C)S(=O)(=O)NC(=O) c2ccc(nc2N3C[C@H](CC3(C)C)C)n4ccc(n4)OCC (C)(C)C(F)(F)F; Cc1c(cn(n1)C)S(=O)(=O)NC (=O)c2ccc(nc2N3CC(CC3(C)C)C)n4ccc(n4)OCC (C)(C)C(F)(F)F; O=S(=O)(NC(=O)c1ccc(nc1N 1CC(C)CC1(C)C)n1ccc(OCC(C)(C)C(F)(F)F)n1 )c1cn(C)nc1C |
(6P)-N-(1,3-dimethyl-1H-pyrazole-4-sulfonyl)-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide; Elexacaftor |
| 45978 | WJZ ZINC000000155905 |
2 | C5 H9 N O3 S | InChI=1S/C5H9NO3S/c1-3(10 )5(9)6-2-4(7)8/h3,10H,2H2 ,1H3,(H,6,9)(H,7,8)/t3-/m 0/s1; YTGJWQPHMWSCST-VKHMYHEASA-N |
C[C@H](S)C(=O)NCC(O)=O; C[CH](S)C(=O)NCC (O)=O; CC(C(=O)NCC(=O)O)S; C[C@@H](C(=O) NCC(=O)O)S |
TIOPRONIN; THIOLA |
| 45979 | WK0 | 1 | C18 H18 Br N O2 | InChI=1S/C18H18BrNO2/c1-2 0-10-9-14(18(21)22)17(12- 5-3-2-4-6-12)15-11-13(19) 7-8-16(15)20/h2-8,11,14,1 7H,9-10H2,1H3,(H,21,22)/t 14-,17+/m0/s1; WJZZTZPIRQIIJA-WMLDXEAASA-N |
CN1CCC(C(c2c1ccc(c2)Br)c3ccccc3)C(=O)O; O=C(O)C1CCN(C)c2ccc(Br)cc2C1c1ccccc1; CN 1CC[C@@H]([C@H](c2c1ccc(c2)Br)c3ccccc3)C (=O)O; CN1CC[CH]([CH](c2ccccc2)c3cc(Br)c cc13)C(O)=O; CN1CC[C@@H]([C@@H](c2ccccc2 )c3cc(Br)ccc13)C(O)=O |
(4S,5S)-7-bromo-1-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid |
| 45980 | WK1 | 1 | C25 H35 N O6 | InChI=1S/C25H35NO6/c1-6-1 3(3)16-8-7-15-10-12(2)9-1 4(4)18(15)19(16)22(28)20- 21(27)17(26-23(20)29)11-2 5(5,32)24(30)31/h6-8,12,1 4-19,28,32H,9-11H2,1-5H3, (H,26,29)(H,30,31)/b13-6+ ,22-20+/t12-,14+,15-,16+, 17-,18-,19-,25-/m0/s1; AVZATKWNGXCSDN-RQCLIRHHSA-N |
CC=C(C)C1C=CC2CC(CC(C2C1C(=C3C(=O)C(NC3= O)CC(C)(C(=O)O)O)O)C)C; C\C=C(C)\[C@H]1C =C[C@H]2C[C@@H](C)C[C@@H](C)[C@@H]2[C@H] 1C(\O)=C3/C(=O)N[C@@H](C[C@](C)(O)C(O)=O )C3=O; C/C=C(\C)/[C@H]1C=C[C@H]2C[C@H](C [C@H]([C@@H]2[C@H]1/C(=C\3/C(=O)[C@@H](N C3=O)C[C@@](C)(C(=O)O)O)/O)C)C; CC=C(C)[ CH]1C=C[CH]2C[CH](C)C[CH](C)[CH]2[CH]1C( O)=C3C(=O)N[CH](C[C](C)(O)C(O)=O)C3=O |
(2S)-3-[(2S,4E)-4-[[(1R,2S,4aR,6S,8R,8aS)-2-[(E)-but-2-en-2-yl]-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-oxidanyl-methylidene]-3,5-bis(oxidanylidene)pyrrolidin-2-yl]-2-methyl-2-oxidanyl-propanoic acid |
| 45981 | WK2 | 14 | C20 H21 N3 O | InChI=1S/C20H21N3O/c1-13- 9-20(21)22-18-11-15(3-5-1 7(13)18)14-4-6-19-16(10-1 4)12-23(2)7-8-24-19/h3-6, 9-11H,7-8,12H2,1-2H3,(H2, 21,22); KQYBEJZTISOXTM-UHFFFAOYSA-N |
CN1CCOc2ccc(cc2C1)c3ccc4c(C)cc(N)nc4c3; Cc1cc(nc2c1ccc(c2)c3ccc4c(c3)CN(CCO4)C)N ; Nc1nc2cc(ccc2c(C)c1)c1ccc2OCCN(C)Cc2c1 |
(7M)-4-methyl-7-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinolin-2-amine |
| 45982 | WK3 CHEMBL1738972 DB18588 ZINC000001601437 |
5 | C21 H29 N2 O | InChI=1S/C21H28N2O/c1-5-2 3(6-2,15-19-13-8-7-9-14-1 9)16-20(24)22-21-17(3)11- 10-12-18(21)4/h7-14H,5-6, 15-16H2,1-4H3/p+1; ZFQMTVNLDNXRNQ-UHFFFAOYSA-O |
CC[N+](CC)(Cc1ccccc1)CC(=O)Nc2c(cccc2C)C ; O=C(Nc1c(C)cccc1C)C[N+](Cc1ccccc1)(CC) CC; CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc2cc ccc2 |
N-benzyl-2-(2,6-dimethylanilino)-N,N-diethyl-2-oxoethan-1-aminium |
| 45983 | WK4 ZINC000000387415 |
1 | C8 H13 N3 O2 | InChI=1S/C8H13N3O2/c1-10( 2)8(12)13-6-5-11-4-3-9-7- 11/h3-4,7H,5-6H2,1-2H3; WSDMJRGHLMKKID-UHFFFAOYSA-N |
CN(C)C(=O)OCCn1ccnc1; c1cncn1CCOC(=O)N(C )C |
2-(1H-imidazol-1-yl)ethyl dimethylcarbamate |
| 45984 | WK5 | 1 | C20 H18 N O4 | InChI=1S/C20H18NO4/c1-12- 10-18-19(16-11-15(24-3)8- 9-17(16)25-18)20(21(12)22 )13-4-6-14(23-2)7-5-13/h4 -11,22H,1-3H3; KFTZMBXBOCZEMA-UHFFFAOYSA-N |
COc1ccc(cc1)c2c3c(oc4ccc(OC)cc34)cc(C)[n ]2O; CC1=Cc2c(c3cc(ccc3o2)OC)C(=[N]1O)c4 ccc(cc4)OC |
8-methoxy-1-(4-methoxyphenyl)-3-methyl-2-oxidanyl-[1]benzofuro[3,2-c]pyridine |
| 45985 | WK6 | 6 | C18 H24 N4 O6 S2 | InChI=1S/C18H24N4O6S2/c19 -12(17(27)28)6-7-14(23)22 -13(16(26)20-9-15(24)25)1 0-30-18(29)21-8-11-4-2-1- 3-5-11/h1-5,12-13H,6-10,1 9H2,(H,20,26)(H,21,29)(H, 22,23)(H,24,25)(H,27,28)/ t12-,13+/m0/s1; MGUPJNNTVYXHBZ-QWHCGFSZSA-N |
c1ccc(cc1)CNC(=S)SCC(C(=O)NCC(=O)O)NC(=O )CCC(C(=O)O)N; N[C@@H](CCC(=O)N[C@H](CSC (=S)NCc1ccccc1)C(=O)NCC(O)=O)C(O)=O; c1c cc(cc1)CNC(=S)SC[C@@H](C(=O)NCC(=O)O)NC( =O)CC[C@@H](C(=O)O)N; O=C(O)C(N)CCC(=O)N C(CSC(=S)NCc1ccccc1)C(=O)NCC(=O)O; N[CH] (CCC(=O)N[CH](CSC(=S)NCc1ccccc1)C(=O)NCC (O)=O)C(O)=O |
L-gamma-glutamyl-S-(benzylcarbamothioyl)-L-cysteinylglycine |
| 45986 | WK7 CHEMBL1482033 ZINC000005616215 |
2 | C11 H12 F N3 | InChI=1S/C11H12FN3/c12-10 -7-9(8-13)1-2-11(10)15-5- 3-14-4-6-15/h1-2,7,14H,3- 6H2; VMOBEAUQUPPPON-UHFFFAOYSA-N |
c1cc(c(cc1C#N)F)N2CCNCC2; C2N(c1c(F)cc(C #N)cc1)CCNC2; Fc1cc(ccc1N2CCNCC2)C#N |
3-fluoro-4-(piperazin-1-yl)benzonitrile |
| 45987 | WK9 | 1 | C18 H25 N O5 S2 | InChI=1S/C18H25NO5S2/c1-2 4-18(23)14-12(13-7-4-8-25 -13)9-26-16(14)19-15(20)1 0-5-2-3-6-11(10)17(21)22/ h10-11,25-26H,2-9H2,1H3,( H,19,20)(H,21,22)/t10-,11 +/m0/s1; HVVXCXSHYYKYKR-WDEREUQCSA-N |
COC(=O)C1=C(CS=C1NC(=O)[C@H]2CCCC[C@H]2C (=O)O)C3=SCCC3; COC(=O)C1=C(C[SH]=C1NC(= O)[C@H]2CCCC[C@H]2C(O)=O)C3=[SH]CCC3; CO C(=O)C1=C(CS=C1NC(=O)C2CCCCC2C(=O)O)C3=S CCC3; COC(=O)C1=C(C[SH]=C1NC(=O)[CH]2CCC C[CH]2C(O)=O)C3=[SH]CCC3; O=C(O)C1CCCCC1 C(=O)NC1=SCC(C2=SCCC2)=C1C(=O)OC |
(1R,2S)-2-{[(2M)-4'-(methoxycarbonyl)-4,5-dihydro-2'H,3H-[2,3'-bi-1lambda~4~-thiophen]-5'-yl]carbamoyl}cyclohexane-1-carboxylic acid |
| 45988 | WKA ZINC000000291833 |
4 | C8 H7 N3 O2 | InChI=1S/C8H7N3O2/c1-5(12 )9-6-3-2-4-7-8(6)11-13-10 -7/h2-4H,1H3,(H,9,12); JJHRQXVBTBBRGJ-UHFFFAOYSA-N |
CC(=O)Nc1cccc2nonc12; CC(=O)Nc1cccc2c1no n2; n2c1c(NC(C)=O)cccc1no2 |
N-(2,1,3-benzoxadiazol-4-yl)acetamide |
| 45989 | WKC CHEMBL5835276 |
1 | C25 H34 N8 O2 | InChI=1S/C25H34N8O2/c1-31 -13-14-33(25(31)35)20-3-2 -12-32(16-20)21-15-28-22( 23(26)34)24(30-21)29-19-6 -4-17(5-7-19)18-8-10-27-1 1-9-18/h4-7,15,18,20,27H, 2-3,8-14,16H2,1H3,(H2,26, 34)(H,29,30)/t20-/m1/s1; JCGXVYWABUYORV-HXUWFJFHSA-N |
NC(=O)c1ncc(nc1Nc1ccc(cc1)C1CCNCC1)N1CCC C(C1)N1CCN(C)C1=O; CN1CCN(C1=O)C2CCCN(C2 )c3cnc(c(n3)Nc4ccc(cc4)C5CCNCC5)C(=O)N; CN1CCN([CH]2CCCN(C2)c3cnc(C(N)=O)c(Nc4cc c(cc4)C5CCNCC5)n3)C1=O; CN1CCN(C1=O)[C@@ H]2CCCN(C2)c3cnc(c(n3)Nc4ccc(cc4)C5CCNCC 5)C(=O)N; CN1CCN([C@@H]2CCCN(C2)c3cnc(C( N)=O)c(Nc4ccc(cc4)C5CCNCC5)n3)C1=O |
5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-[4-(piperidin-4-yl)anilino]pyrazine-2-carboxamide |
| 45990 | WKD ZINC000020297690 |
1 | C10 H10 N2 O2 | InChI=1S/C10H10N2O2/c1-7( 10(12)13)14-9-4-2-8(6-11) 3-5-9/h2-5,7H,1H3,(H2,12, 13)/t7-/m1/s1; JHIGQTTZYWLCKT-SSDOTTSWSA-N |
CC(C(=O)N)Oc1ccc(cc1)C#N; C[C@H](C(=O)N) Oc1ccc(cc1)C#N; C[CH](Oc1ccc(cc1)C#N)C(N )=O; C[C@@H](Oc1ccc(cc1)C#N)C(N)=O; c1cc (OC(C)C(N)=O)ccc1C#N |
(2R)-2-(4-cyanophenoxy)propanamide |
| 45991 | WKE | 5 | C11 H20 N2 O7 | InChI=1S/C11H20N2O7/c1-4- 7(13-10(18)6(16)3-14)9(17 )8(11(19)20-4)12-5(2)15/h 4,6-9,11,14,16-17,19H,3H2 ,1-2H3,(H,12,15)(H,13,18) /t4-,6-,7-,8-,9+,11-/m1/s 1; ZAABMPWLDGVWSW-VQYCFQGSSA-N |
C[CH]1O[CH](O)[CH](NC(C)=O)[CH](O)[CH]1N C(=O)[CH](O)CO; C[C@H]1O[C@@H](O)[C@H](N C(C)=O)[C@@H](O)[C@@H]1NC(=O)[C@H](O)CO; CC1C(C(C(C(O1)O)NC(=O)C)O)NC(=O)C(CO)O; C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O) NC(=O)C)O)NC(=O)[C@@H](CO)O |
(2~{R})-~{N}-[(2~{R},3~{S},4~{S},5~{R},6~{R})-5-acetamido-2-methyl-4,6-bis(oxidanyl)oxan-3-yl]-2,3-bis(oxidanyl)propanamide |
| 45992 | WKF | 7 | C35 H39 N7 O3 S | InChI=1S/C35H39N7O3S/c43- 32(39-25-11-3-7-22-9-5-19 -37-29(22)25)35(33(44)40- 26-12-4-8-23-10-6-20-38-3 0(23)26)16-14-24(15-17-35 )36-18-2-1-13-28-31-27(21 -46-28)41-34(45)42-31/h3- 12,19-20,24,27-28,31,36H, 1-2,13-18,21H2,(H,39,43)( H,40,44)(H2,41,42,45)/t27 -,28-,31-/m0/s1; RCUCAUCKUVJHRT-QYDYLWNGSA-N |
O=C1N[CH]2CS[CH](CCCCNC3CCC(CC3)(C(=O)Nc 4cccc5cccnc45)C(=O)Nc6cccc7cccnc67)[CH]2 N1; O=C1N[C@H]2CS[C@@H](CCCCNC3CCC(CC3)( C(=O)Nc4cccc5cccnc45)C(=O)Nc6cccc7cccnc6 7)[C@H]2N1; c1cc2cccnc2c(c1)NC(=O)C3(CCC (CC3)NCCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N 5)C(=O)Nc6cccc7c6nccc7; c1cc2cccnc2c(c1) NC(=O)C3(CCC(CC3)NCCCCC4C5C(CS4)NC(=O)N5 )C(=O)Nc6cccc7c6nccc7 |
4-[4-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-~{N}1,~{N}1'-di(quinolin-8-yl)cyclohexane-1,1-dicarboxamide |
| 45993 | WKG ZINC000095403671 |
1 | C13 H23 N O | InChI=1S/C13H23NO/c1-12(1 5)14-10-6-9-13(11-14)7-4- 2-3-5-8-13/h2-11H2,1H3; JPZFTAQMOATKEN-UHFFFAOYSA-N |
CC(=O)N1CCCC2(C1)CCCCCC2; C1C2(CCCCC1)CC CN(C(C)=O)C2; CC(=O)N1CCCC2(CCCCCC2)C1 |
1-(2-azaspiro[5.6]dodecan-2-yl)ethan-1-one |
| 45994 | WKH ZINC000035138951 |
1 | C12 H16 F2 N2 O | InChI=1S/C12H16F2N2O/c1-3 -15-12(17)7-16-8(2)10-5-4 -9(13)6-11(10)14/h4-6,8,1 6H,3,7H2,1-2H3,(H,15,17)/ t8-/m1/s1; MBDHDPFJMNIJOR-MRVPVSSYSA-N |
CCNC(=O)CN[C@H](C)c1ccc(cc1F)F; CCNC(=O) CNC(C)c1ccc(cc1F)F; CCNC(=O)CN[C@H](C)c1 ccc(F)cc1F; CCNC(=O)CN[CH](C)c1ccc(F)cc1 F; Fc1cc(F)ccc1C(C)NCC(=O)NCC |
N~2~-[(1R)-1-(2,4-difluorophenyl)ethyl]-N-ethylglycinamide |
| 45995 | WKI | 1 | C20 H15 Cl O3 | InChI=1S/C20H15ClO3/c21-1 6-9-10-18(15-6-4-5-14(11- 15)12-20(22)23)19(13-16)2 4-17-7-2-1-3-8-17/h1-11,1 3H,12H2,(H,22,23); LVZMPQWPNLPPJY-UHFFFAOYSA-N |
c1ccc(cc1)Oc2cc(ccc2c3cccc(c3)CC(=O)O)Cl ; Clc1cc(Oc2ccccc2)c(cc1)c1cc(CC(=O)O)cc c1; OC(=O)Cc1cccc(c1)c2ccc(Cl)cc2Oc3cccc c3 |
[(1M)-4'-chloro-2'-phenoxy[1,1'-biphenyl]-3-yl]acetic acid |
| 45996 | WKJ ZINC000000212917 |
1 | C11 H14 Cl N O | InChI=1S/C11H14ClNO/c12-1 0-3-1-9(2-4-10)7-13-6-5-1 1(14)8-13/h1-4,11,14H,5-8 H2/t11-/m1/s1; NVBPYTSZAGPUJC-LLVKDONJSA-N |
c1cc(ccc1CN2CC[C@H](C2)O)Cl; O[CH]1CCN(C 1)Cc2ccc(Cl)cc2; c1cc(ccc1CN2CCC(C2)O)Cl ; O[C@@H]1CCN(C1)Cc2ccc(Cl)cc2; c2(ccc(C N1CCC(C1)O)cc2)Cl |
(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-ol |
| 45997 | WKK CHEMBL342173 ZINC000169747768 |
6 | C8 H7 B O2 S | InChI=1S/C8H7BO2S/c10-9(1 1)7-5-12-8-4-2-1-3-6(7)8/ h1-5,10-11H; QVANIYYVZZLQJP-UHFFFAOYSA-N |
OB(O)c1csc2ccccc12; OB(O)c1csc2ccccc21; B(c1csc2c1cccc2)(O)O |
1-benzothiophen-3-ylboronic acid |
| 45998 | WKL | 1 | C9 H11 N3 O S | InChI=1S/C9H11N3OS/c10-3- 5-12(6-4-11)9(13)8-2-1-7- 14-8/h1-2,7H,3,5-6,10H2; XDHJNESZDIBWEM-UHFFFAOYSA-N |
O=C(N(CCN)CC#N)c1cccs1; c1cc(sc1)C(=O)N( CCN)CC#N; NCCN(CC#N)C(=O)c1sccc1 |
N-(2-aminoethyl)-N-(cyanomethyl)thiophene-2-carboxamide |
| 45999 | WKM ZINC000011958305 |
1 | C9 H18 N2 O2 | InChI=1S/C9H18N2O2/c1-7(2 )8(10)9(12)11-3-5-13-6-4- 11/h7-8H,3-6,10H2,1-2H3/t 8-/m0/s1; GUDFDFVIXKMPIB-QMMMGPOBSA-N |
CC(C)[CH](N)C(=O)N1CCOCC1; CC(C)C(C(=O)N 1CCOCC1)N; CC(C)[C@@H](C(=O)N1CCOCC1)N; CC(C)[C@H](N)C(=O)N1CCOCC1; C1OCCN(C(C(C (C)C)N)=O)C1 |
(2S)-2-amino-3-methyl-1-(morpholin-4-yl)butan-1-one |
| 46000 | WKN | 1 | C17 H16 N2 O2 | InChI=1S/C17H16N2O2/c1-12 -7-8-13(9-14-11-17(20)19- 18-14)10-16(12)21-15-5-3- 2-4-6-15/h2-8,10-11H,9H2, 1H3,(H2,18,19,20); GPXFNGBPPBGNJG-UHFFFAOYSA-N |
Cc1ccc(Cc2cc(O)[nH]n2)cc1Oc3ccccc3; Cc1c cc(cc1Oc2ccccc2)Cc3cc([nH]n3)O; Cc1ccc(c c1Oc1ccccc1)Cc1cc(O)[NH]n1 |
3-[(4-methyl-3-phenoxyphenyl)methyl]-1H-pyrazol-5-ol |