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Browse Ligand
# | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
---|---|---|---|---|---|---|
201 | 05Q | 1 | C12 H9 Cl N4 O | InChI=1S/C12H9ClN4O/c13-1 2-16-10-9(14-7-15-10)11(1 7-12)18-6-8-4-2-1-3-5-8/h 1-5,7H,6H2,(H,14,15,16,17 ); XKVATRYEPITAPH-UHFFFAOYSA-N |
Clc1nc(OCc2ccccc2)c3[nH]cnc3n1; c1ccc(cc 1)COc2c3c(nc[nH]3)nc(n2)Cl |
6-benzyloxo-2-chloropurine; 2-chloranyl-6-phenylmethoxy-7H-purine |
202 | 05R CHEMBL3116309 ZINC000000156509 |
1 | C8 H6 Cl2 O2 | InChI=1S/C8H6Cl2O2/c9-6-2 -1-5(3-7(6)10)4-8(11)12/h 1-3H,4H2,(H,11,12); ZOUPGSMSNQLUNW-UHFFFAOYSA-N |
c1cc(c(cc1CC(=O)O)Cl)Cl; Clc1ccc(cc1Cl)C C(=O)O; OC(=O)Cc1ccc(Cl)c(Cl)c1 |
2-(3,4-dichlorophenyl)ethanoic acid |
203 | 05S CHEMBL1738703 ZINC000066156779 |
1 | C24 H32 N4 O2 | InChI=1S/C24H32N4O2/c1-14 -13-26-9-5-6-19-15(2)22-2 0(11-24(3,4)12-21(22)29)2 8(19)16-7-8-17(23(25)30)1 8(10-16)27-14/h7-8,10,14, 26-27H,5-6,9,11-13H2,1-4H 3,(H2,25,30)/t14-/m0/s1; DGOVAFNEOBXFEF-AWEZNQCLSA-N |
C[CH]1CNCCCc2n(c3CC(C)(C)CC(=O)c3c2C)c4c cc(C(N)=O)c(N1)c4; Cc1c2n(c3c1C(=O)CC(C3 )(C)C)-c4ccc(c(c4)NC(CNCCC2)C)C(=O)N; Cc 1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)N[C @H](CNCCC2)C)C(=O)N; C[C@H]1CNCCCc2n(c3C C(C)(C)CC(=O)c3c2C)c4ccc(C(N)=O)c(N1)c4; O=C(N)c1ccc4cc1NC(C)CNCCCc3c(c2C(=O)CC( Cc2n34)(C)C)C |
(6S)-6,15,15,18-tetramethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-8,12-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide |
204 | 05T | 0 | C8 H18 N4 | InChI=1S/C8H18N4/c9-5-6-1 -3-7(4-2-6)12-8(10)11/h6- 7H,1-5,9H2,(H4,10,11,12)/ t6-,7-; NRPMCWSMDJQOJE-LJGSYFOKSA-N |
C1CC(CCC1CN)NC(=N)N; NC[CH]1CC[CH](CC1)N C(N)=N; NC[C@H]1CC[C@@H](CC1)NC(N)=N; [N @H]=C(N)NC1CCC(CC1)CN; [H]/N=C(\N)/NC1CC C(CC1)CN |
1-[4-(aminomethyl)cyclohexyl]guanidine |
205 | 05U | 0 | C9 H21 N O | InChI=1S/C9H21NO/c1-6(2)5 -8(10)9(11)7(3)4/h6-9,11H ,5,10H2,1-4H3/t8-,9-/m0/s 1; LYOZUFJTWQKQAM-IUCAKERBSA-N |
CC(C)CC(C(C(C)C)O)N; CC(C)C[C@@H]([C@H]( C(C)C)O)N; CC(C)C[CH](N)[CH](O)C(C)C; CC (C)C[C@H](N)[C@@H](O)C(C)C |
(3S,4S)-4-azanyl-2,6-dimethyl-heptan-3-ol |
206 | 05W ZINC000098207768 |
0 | C9 H21 N O2 | InChI=1S/C9H21NO2/c1-6(2) 4-8(10)9(12)7(3)5-11/h6-9 ,11-12H,4-5,10H2,1-3H3/t7 -,8+,9+/m1/s1; GUNDRKRTYHTHOS-VGMNWLOBSA-N |
CC(C)CC(C(C(C)CO)O)N; CC(C)C[CH](N)[CH]( O)[CH](C)CO; CC(C)C[C@H](N)[C@@H](O)[C@H ](C)CO; C[C@H](CO)[C@@H]([C@H](CC(C)C)N) O |
(2R,3S,4S)-4-azanyl-2,6-dimethyl-heptane-1,3-diol |
207 | 05X CHEMBL3039520 DB11732 ZINC000003818355 |
1 | C19 H18 F3 N3 O2 | InChI=1S/C19H18F3N3O2/c1- 25-7-5-11(6-8-25)18(26)15 -3-2-4-16(23-15)24-19(27) 17-13(21)9-12(20)10-14(17 )22/h2-4,9-11H,5-8H2,1H3, (H,23,24,27); XEDHVZKDSYZQBF-UHFFFAOYSA-N |
CN1CCC(CC1)C(=O)c2cccc(n2)NC(=O)c3c(cc(c c3F)F)F; CN1CCC(CC1)C(=O)c2cccc(NC(=O)c3 c(F)cc(F)cc3F)n2 |
2,4,6-tris(fluoranyl)-N-[6-(1-methylpiperidin-4-yl)carbonylpyridin-2-yl]benzamide |
208 | 05Y | 2 | C17 H18 N4 O | InChI=1S/C17H18N4O/c1-2-1 6(22)20-17-19-14-8-3-4-9- 15(14)21(17)12-10-13-7-5- 6-11-18-13/h3-9,11H,2,10, 12H2,1H3,(H,19,20,22); XNCNQSNDNANIRM-UHFFFAOYSA-N |
CCC(=O)Nc1nc2ccccc2n1CCc3ccccn3 | ~{N}-[1-(2-pyridin-2-ylethyl)benzimidazol-2-yl]propanamide |
209 | 05Z | 3 | C12 H9 Cl N4 S | InChI=1S/C12H9ClN4S/c13-1 2-16-10-9(14-7-15-10)11(1 7-12)18-6-8-4-2-1-3-5-8/h 1-5,7H,6H2,(H,14,15,16,17 ); CLBBDQGSXQEBIT-UHFFFAOYSA-N |
Clc1nc(SCc2ccccc2)c3[nH]cnc3n1; c1ccc(cc 1)CSc2c3c(nc[nH]3)nc(n2)Cl |
6-benzylthio-2-chloropurine; 2-chloranyl-6-phenylmethylsulfanyl-7H-purine |
210 | 060 ZINC000004429051 |
0 | C4 H9 N O2 S | InChI=1S/C4H9NO2S/c1-8-2- 3(5)4(6)7/h3H,2,5H2,1H3,( H,6,7)/t3-/m1/s1; IDIDJDIHTAOVLG-GSVOUGTGSA-N |
CSC[C@@H](N)C(O)=O; CSC[CH](N)C(O)=O; CS CC(C(=O)O)N; O=C(O)C(N)CSC; CSC[C@H](C(= O)O)N |
S-methyl-D-cysteine |
211 | 061 CHEMBL26514 ZINC000028757207 |
1 | C26 H24 N6 O2 | InChI=1S/C26H24N6O2/c1-2- 3-8-24-27-23-14-13-19(33) 15-22(23)26(34)32(24)16-1 7-9-11-18(12-10-17)20-6-4 -5-7-21(20)25-28-30-31-29 -25/h4-7,9-15,33H,2-3,8,1 6H2,1H3,(H,28,29,30,31); UNVNHFHIKCWHHG-UHFFFAOYSA-N |
CCCCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccc cc4c5[nH]nnn5)O; CCCCC1=Nc2ccc(O)cc2C(=O )N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5; O=C1c5 cc(O)ccc5N=C(N1Cc4ccc(c2ccccc2c3nnnn3)cc 4)CCCC |
2-BUTYL-6-HYDROXY-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-3H-QUINAZOLIN-4-ONE; L-159,061 |
212 | 062 ZINC000013641387 |
1 | C26 H25 Cl N4 O4 | InChI=1S/C26H25ClN4O4/c27 -18-8-7-16(13-28)17(12-18 )14-29-24(32)23-6-3-10-31 (23)25(33)26(34)21-5-2-1- 4-19(21)20-15-30(35)11-9- 22(20)26/h1-2,4-5,7-9,11- 12,15,23,34H,3,6,10,13-14 ,28H2,(H,29,32)/t23-,26+/ m0/s1; GVACNUIKZUGUGU-JYFHCDHNSA-N |
NCc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)[C @@]3(O)c4ccccc4c5c[n+]([O-])ccc35; NCc1c cc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)[C]3(O)c4 ccccc4c5c[n+]([O-])ccc35; O=C(NCc1cc(Cl) ccc1CN)C5N(C(=O)C4(O)c2ccccc2c3c[n+]([O- ])ccc34)CCC5; c1ccc2c(c1)-c3c[n+](ccc3C2 (C(=O)N4CCCC4C(=O)NCc5cc(ccc5CN)Cl)O)[O- ]; c1ccc2c(c1)-c3c[n+](ccc3[C@]2(C(=O)N4 CCC[C@H]4C(=O)NCc5cc(ccc5CN)Cl)O)[O-] |
3-AZA-9-HYDROXY-9-FLUORENYLCARBONYL-L-PROLYL-2-AMINOMETHYL-5-CHLOROBENZYLAMIDE, N-OXIDE |
213 | 063 | 1 | C53 H69 F N8 O13 S | InChI=1S/C53H69FN8O13S/c1 -50(2,3)73-47(67)59-39(12 -11-20-56-45(61-48(68)74- 51(4,5)6)62-49(69)75-52(7 ,8)9)43(64)55-22-24-70-25 -26-71-40-28-34-19-21-58- 53(10,31-42(63)60-46-57-2 3-27-76-46)37(34)30-41(40 )72-35-17-18-36(38(54)29- 35)32-13-15-33(16-14-32)4 4(65)66/h13-18,23,27-30,3 9,58H,11-12,19-22,24-26,3 1H2,1-10H3,(H,55,64)(H,59 ,67)(H,65,66)(H,57,60,63) (H2,56,61,62,68,69)/t39-, 53+/m0/s1; BOAJXEFAPWTSFX-FXASYPJLSA-N |
C[C@]1(c2cc(c(cc2CCN1)OCCOCCNC(=O)[C@H]( CCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)N C(=O)OC(C)(C)C)Oc3ccc(c(c3)F)c4ccc(cc4)C (=O)O)CC(=O)Nc5nccs5; CC1(c2cc(c(cc2CCN1 )OCCOCCNC(=O)C(CCCNC(=NC(=O)OC(C)(C)C)NC (=O)OC(C)(C)C)NC(=O)OC(C)(C)C)Oc3ccc(c(c 3)F)c4ccc(cc4)C(=O)O)CC(=O)Nc5nccs5; CC( C)(C)OC(=O)N[C@@H](CCCNC(NC(=O)OC(C)(C)C )=NC(=O)OC(C)(C)C)C(=O)NCCOCCOc1cc2CCN[C @](C)(CC(=O)Nc3sccn3)c2cc1Oc4ccc(c(F)c4) c5ccc(cc5)C(O)=O; N1CCc5c(C1(CC(Nc2nccs2 )=O)C)cc(Oc4ccc(c3ccc(C(=O)O)cc3)c(F)c4) c(OCCOCCNC(=O)C(NC(OC(C)(C)C)=O)CCCN/C(= N/C(OC(C)(C)C)=O)NC(OC(C)(C)C)=O)c5; CC( C)(C)OC(=O)N[CH](CCCNC(NC(=O)OC(C)(C)C)= NC(=O)OC(C)(C)C)C(=O)NCCOCCOc1cc2CCN[C]( C)(CC(=O)Nc3sccn3)c2cc1Oc4ccc(c(F)c4)c5c cc(cc5)C(O)=O |
4'-{[(1R)-6-{2-[2-({N~5~-[N,N'-bis(tert-butoxycarbonyl)carbamimidoyl]-N~2~-(tert-butoxycarbonyl)-L-ornithyl}amino)ethoxy]ethoxy}-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-2'-fluoro[1,1'-biphenyl]-4-carboxylic acid |
214 | 064 CHEMBL318457 ZINC000001548806 |
2 | C28 H22 Cl3 N O4 | InChI=1S/C28H22Cl3NO4/c1- 16(2)27-21(26(32-36-27)25 -22(29)7-4-8-23(25)30)15- 35-20-12-11-18(24(31)14-2 0)10-9-17-5-3-6-19(13-17) 28(33)34/h3-14,16H,15H2,1 -2H3,(H,33,34)/b10-9+; BYTNEISLBIENSA-MDZDMXLPSA-N |
O=C(O)c1cccc(c1)\C=C\c4ccc(OCc3c(onc3c2c (Cl)cccc2Cl)C(C)C)cc4Cl; CC(C)c1onc(c1CO c2ccc(/C=C/c3cccc(c3)C(O)=O)c(Cl)c2)c4c( Cl)cccc4Cl; CC(C)c1onc(c1COc2ccc(C=Cc3cc cc(c3)C(O)=O)c(Cl)c2)c4c(Cl)cccc4Cl; CC( C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(c(c3) Cl)C=Cc4cccc(c4)C(=O)O; CC(C)c1c(c(no1)c 2c(cccc2Cl)Cl)COc3ccc(c(c3)Cl)\C=C\c4ccc c(c4)C(=O)O |
3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid |
215 | 065 CHEMBL178593 ZINC000003935926 |
16 | C28 H36 N2 O9 S | InChI=1S/C28H36N2O9S/c1-1 8(2)14-30(40(33,34)20-8-9 -24-25(13-20)38-17-37-24) 15-23(31)22(12-19-6-4-3-5 -7-19)29-28(32)39-26-16-3 6-27-21(26)10-11-35-27/h3 -9,13,18,21-23,26-27,31H, 10-12,14-17H2,1-2H3,(H,29 ,32)/t21-,22-,23+,26-,27+ /m0/s1; HNEIRZJZTYYDES-VPZBFSRCSA-N |
CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CC O3)O)S(=O)(=O)c4ccc5c(c4)OCO5; CC(C)C[N@ @](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2C O[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4 )OCO5; CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC (=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4 ccc5OCOc5c4; O=S(=O)(c2ccc1OCOc1c2)N(CC( C)C)CC(O)C(NC(=O)OC3COC4OCCC34)Cc5ccccc5 ; CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(= O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O) c4ccc5OCOc5c4 |
(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE; RL-98065; [(1R,5S,6R)-2,8-DIOXABICYCLO[3.3.0]OCT-6-YL]N-[(2S,3R)-4-[(3,4-METHYLENEDIOXYPHENYL)SULFONYL-(2-METHYLPROPYL)AMINO]-3-HYDROXY-1-PHENYL-BUTAN-2-YL] CARBAMATE |
216 | 066 CHEMBL570015 DB12137 ZINC000006717510 |
1 | C27 H26 N4 O5 S | InChI=1S/C27H26N4O5S/c1-1 6-11-21(37(34,35)20-10-5- 7-17(12-20)27(33)31(2)3)1 4-22-24(16)29-15-23(26(28 )32)25(22)30-18-8-6-9-19( 13-18)36-4/h5-15H,1-4H3,( H2,28,32)(H,29,30); JFHROPTYMMSOLG-UHFFFAOYSA-N |
O=C(N(C)C)c1cc(ccc1)S(=O)(=O)c2cc(c3ncc( c(c3c2)Nc4cccc(OC)c4)C(=O)N)C; Cc1cc(cc2 c1ncc(c2Nc3cccc(c3)OC)C(=O)N)S(=O)(=O)c4 cccc(c4)C(=O)N(C)C; COc1cccc(Nc2c(cnc3c( C)cc(cc23)[S](=O)(=O)c4cccc(c4)C(=O)N(C) C)C(N)=O)c1 |
6-{[3-(dimethylcarbamoyl)phenyl]sulfonyl}-4-[(3-methoxyphenyl)amino]-8-methylquinoline-3-carboxamide |
217 | 067 | 1 | C18 H8 N4 O2 Ru S | InChI=1S/C13H7N4O2S.C5H.R u/c14-20(18,19)12-7-5-11( 6-8-12)17-9-13(15-16-17)1 0-3-1-2-4-10;1-2-4-5-3-1; /h5-9H,(H2,14,18,19);1H;; FNXBXKCBXINKKL-UHFFFAOYSA-N |
O=S9(=O)N; c1cc(ccc1n2cc(nn2)C34C5=C6[Ru ]5378912(C6=C74)C3C8=C9C1=C23)S(=O)(=O)N ; [Ru]|1|2|3|4|5|6|7|8(|[CH]9[C]|1=[C]|2 [C]|3=[C]|49)|[C]%10=[C]|5[C]|6([C]|7=[C ]|8%10)c%11cn(nn%11)c%12ccc(cc%12)[S](N) (=O)=O |
p-(4-ruthenocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide |
218 | 068 ZINC000045318541 |
2 | C19 H20 O4 | InChI=1S/C19H20O4/c1-13(2 0)15-7-9-17(10-8-15)16-5- 2-14(3-6-16)4-11-18(21)12 -19(22)23/h2-3,5-10,18,21 H,4,11-12H2,1H3,(H,22,23) /t18-/m0/s1; QSVVRYPBRVSBDL-SFHVURJKSA-N |
CC(=O)c1ccc(cc1)c2ccc(CC[C@H](O)CC(O)=O) cc2; CC(=O)c1ccc(cc1)c2ccc(CC[CH](O)CC(O )=O)cc2; CC(=O)c1ccc(cc1)c2ccc(cc2)CCC(C C(=O)O)O; CC(=O)c1ccc(cc1)c2ccc(cc2)CC[C @@H](CC(=O)O)O; O=C(c2ccc(c1ccc(cc1)CCC( O)CC(=O)O)cc2)C |
(3S)-5-(4'-ACETYLBIPHENYL-4-YL)-3-HYDROXYPENTANOIC ACID |
219 | 069 CHEMBL232053 ZINC000013511092 |
2 | C7 H7 N O3 | InChI=1S/C7H7NO3/c9-6-3-1 -2-5(4-6)7(10)8-11/h1-4,9 ,11H,(H,8,10); IRGXGFPSYHAJER-UHFFFAOYSA-N |
c1cc(cc(c1)O)C(=O)NO; O=C(c1cc(O)ccc1)NO ; ONC(=O)c1cccc(O)c1 |
N,3-DIHYDROXYBENZAMIDE |
220 | 06A CHEMBL5075032 |
2 | C19 H25 F N6 O2 | InChI=1S/C19H25FN6O2/c1-1 1(17(28)25-9-19(10-25)6-1 2(20)7-19)22-18-23-15-14( 16(27)24-18)8-21-26(15)13 -4-2-3-5-13/h8,11-13H,2-7 ,9-10H2,1H3,(H2,22,23,24, 27)/t11-/m1/s1; GJXGHHNPNGRGBH-LLVKDONJSA-N |
C[C@@H](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)C(= O)N4CC5(CC(F)C5)C4; CC(C(=O)N1CC2(C1)CC( C2)F)NC3=Nc4c(cnn4C5CCCC5)C(=O)N3; C[CH] (NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)C(=O)N4CC5 (CC(F)C5)C4; C[C@H](C(=O)N1CC2(C1)CC(C2) F)NC3=Nc4c(cnn4C5CCCC5)C(=O)N3 |
1-cyclopentyl-6-[[(2R)-1-(6-fluoranyl-2-azaspiro[3.3]heptan-2-yl)-1-oxidanylidene-propan-2-yl]amino]-5H-pyrazolo[3,4-d]pyrimidin-4-one |
221 | 06B ZINC000000093103 |
3 | C9 H9 Br O4 | InChI=1S/C9H9BrO4/c1-13-6 -4-3-5(10)8(14-2)7(6)9(11 )12/h3-4H,1-2H3,(H,11,12); CUQANLQRQJHIQE-UHFFFAOYSA-N |
Brc1ccc(OC)c(c1OC)C(=O)O; COc1ccc(c(c1C( =O)O)OC)Br; COc1ccc(Br)c(OC)c1C(O)=O |
3-bromo-2,6-dimethoxybenzoic acid |
222 | 06C CHEMBL115849 |
1 | C H3 I | InChI=1S/CH3I/c1-2/h1H3; INQOMBQAUSQDDS-UHFFFAOYSA-N |
IC; CI | Iodomethane; Methyl iodine |
223 | 06D | 2 | C14 H19 N O2 | InChI=1S/C14H19NO2/c1-3-1 4(16)15-10-4-5-13(15)11-6 -8-12(17-2)9-7-11/h6-9,13 H,3-5,10H2,1-2H3/t13-/m0/ s1; WEJKDJNGWBEPQM-ZDUSSCGKSA-N |
CCC(=O)N1CCC[C@H]1c2ccc(OC)cc2; CCC(=O)N 1CCCC1c2ccc(cc2)OC; CCC(=O)N1CCC[CH]1c2c cc(OC)cc2; CCC(=O)N1CCC[C@H]1c2ccc(cc2)O C |
1-[(2~{S})-2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one |
224 | 06E | 0 | C16 H17 Br N4 O3 S | InChI=1S/C16H17BrN4O3S/c1 7-9-6-10-13(19-7-9)14-15( 25-10)16(24)21-11(20-14)8 -18-5-3-1-2-4-12(22)23/h6 -7,18H,1-5,8H2,(H,22,23)( H,20,21,24); SJECIJXSSTYSID-UHFFFAOYSA-N |
c1c(cnc2c1sc3c2N=C(NC3=O)CNCCCCCC(=O)O)B r; OC(=O)CCCCCNCC1=Nc2c(sc3cc(Br)cnc23)C (=O)N1 |
6-[(11-bromanyl-6-oxidanylidene-8-thia-3,5,13-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,10,12-pentaen-4-yl)methylamino]hexanoic acid |
225 | 06F CHEMBL5178950 ZINC000098207769 |
1 | C32 H35 N5 O2 | InChI=1S/C32H35N5O2/c1-21 -12-15-26(16-13-21)37-30( 20-29(36-37)32(2,3)4)35-3 1(39)34-24-10-7-9-23(19-2 4)33-25-14-17-27-22(18-25 )8-5-6-11-28(27)38/h7,9-1 0,12-20,33H,5-6,8,11H2,1- 4H3,(H2,34,35,39); ZPGBLWCHXWTWDI-UHFFFAOYSA-N |
Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(Nc4ccc5 C(=O)CCCCc5c4)c3)C(C)(C)C; Cc1ccc(cc1)n2 c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc(c3)Nc4ccc 5c(c4)CCCCC5=O; O=C5c1c(cc(cc1)Nc2cccc(c 2)NC(=O)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C)CC CC5 |
1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}urea |
226 | 06G | 2 | C6 H15 O15 P3 | InChI=1S/C6H15O15P3/c7-1- 2(8)5(20-23(13,14)15)6(21 -24(16,17)18)3(9)4(1)19-2 2(10,11)12/h1-9H,(H2,10,1 1,12)(H2,13,14,15)(H2,16, 17,18)/t1-,2+,3-,4+,5+,6+ /m0/s1; MMWCIQZXVOZEGG-LKKUUOETSA-N |
O[C@H]1[C@@H](O)[C@@H](O[P](O)(O)=O)[C@H ](O[P](O)(O)=O)[C@@H](O)[C@@H]1O[P](O)(O )=O; C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O) O)OP(=O)(O)O)O)O; O[CH]1[CH](O)[CH](O[P] (O)(O)=O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O [P](O)(O)=O; [C@@H]1([C@H]([C@H]([C@@H]( [C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP( =O)(O)O)O)O |
D-myo-inositol 1,4,6-trisphosphate; [(1R,2R,3S,4R,5S,6R)-2,3,5-tris(oxidanyl)-4,6-diphosphonooxy-cyclohexyl] dihydrogen phosphate |
227 | 06H CHEMBL1738704 ZINC000066156800 |
1 | C25 H32 N4 O3 | InChI=1S/C25H32N4O3/c1-14 -19-7-6-10-28(5)24(32)15( 2)27-18-11-16(8-9-17(18)2 3(26)31)29(19)20-12-25(3, 4)13-21(30)22(14)20/h8-9, 11,15,27H,6-7,10,12-13H2, 1-5H3,(H2,26,31)/t15-/m0/ s1; QPCQIBFESZKAHD-HNNXBMFYSA-N |
Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)N [C@H](C(=O)N(CCC2)C)C)C(=O)N; Cc1c2n(c3c 1C(=O)CC(C3)(C)C)-c4ccc(c(c4)NC(C(=O)N(C CC2)C)C)C(=O)N; C[C@@H]1Nc2cc(ccc2C(N)=O )n3c(CCCN(C)C1=O)c(C)c4C(=O)CC(C)(C)Cc34 ; C[CH]1Nc2cc(ccc2C(N)=O)n3c(CCCN(C)C1=O )c(C)c4C(=O)CC(C)(C)Cc34 |
(6S)-4,6,15,15,18-pentamethyl-5,17-dioxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-12,8-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide |
228 | 06I CHEMBL4863809 |
1 | C25 H18 Cl N5 O4 S | InChI=1S/C25H18ClN5O4S/c1 -14-22(29-13-36-14)12-35- 19-6-15(5-17(26)8-19)20-7 -16(21-10-28-25(34)30-23( 21)32)11-31(24(20)33)18-3 -2-4-27-9-18/h2-11,13H,12 H2,1H3,(H2,28,30,32,34); RJHJFSODWKKAIP-UHFFFAOYSA-N |
Cc1c(ncs1)COc2cc(cc(c2)Cl)C3=CC(=CN(C3=O )c4cccnc4)C5=CNC(=O)NC5=O; Cc1scnc1COc2c c(Cl)cc(c2)C3=CC(=CN(C3=O)c4cccnc4)C5=CN C(=O)NC5=O; O=C1NC=C(C(=O)N1)C=1C=C(C(=O )N(C=1)c1cccnc1)c1cc(cc(Cl)c1)OCc1ncsc1C |
5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione |
229 | 06J CHEMBL1738705 ZINC000066156802 |
1 | C26 H34 N4 O2 | InChI=1S/C26H34N4O2/c1-16 -21-7-5-11-29-10-4-6-18(2 9)15-28-20-12-17(8-9-19(2 0)25(27)32)30(21)22-13-26 (2,3)14-23(31)24(16)22/h8 -9,12,18,28H,4-7,10-11,13 -15H2,1-3H3,(H2,27,32)/t1 8-/m1/s1; WQTXERXALASGRT-GOSISDBHSA-N |
Cc1c2CCCN3CCC[C@@H]3CNc4cc(ccc4C(N)=O)n2 c5CC(C)(C)CC(=O)c15; Cc1c2n(c3c1C(=O)CC( C3)(C)C)-c4ccc(c(c4)NCC5CCCN5CCC2)C(=O)N ; Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4 )NC[C@H]5CCCN5CCC2)C(=O)N; Cc1c2CCCN3CCC [CH]3CNc4cc(ccc4C(N)=O)n2c5CC(C)(C)CC(=O )c15 |
(3aR)-13,13,16-trimethyl-15-oxo-1,2,3,3a,4,5,12,14,15,17,18,19-dodecahydro-13H-10,6-(metheno)pyrrolo[2',1':3,4][1,4,9]triazacyclotetradecino[9,8-a]indole-7-carboxamide |
230 | 06K CHEMBL1256006 ZINC000013516915 |
12 | C5 H2 Cl2 N4 | InChI=1S/C5H2Cl2N4/c6-3-2 -4(9-1-8-2)11-5(7)10-3/h1 H,(H,8,9,10,11); RMFWVOLULURGJI-UHFFFAOYSA-N |
Clc1nc(Cl)c2[nH]cnc2n1; c1[nH]c2c(n1)nc( nc2Cl)Cl |
2,6-bis(chloranyl)-7H-purine; 2,6-dichloropurine |
231 | 06L CHEMBL269277 DB12480 ZINC000004097714 |
1 | C30 H48 O3 | InChI=1S/C30H48O3/c1-18(2 )19-10-15-30(25(32)33)17- 16-28(6)20(24(19)30)8-9-2 2-27(5)13-12-23(31)26(3,4 )21(27)11-14-29(22,28)7/h 19-24,31H,1,8-17H2,2-7H3, (H,32,33)/t19-,20+,21-,22 +,23-,24+,27-,28+,29+,30- /m0/s1; QGJZLNKBHJESQX-FZFNOLFKSA-N |
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3( CC2)C)C)(C)C)O)C)C(=O)O; CC(=C)[C@@H]1CC [C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H ](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O )C)C(=O)O; CC(=C)[CH]1CC[C]2(CC[C]3(C)[C H](CC[CH]4[C]5(C)CC[CH](O)C(C)(C)[CH]5CC [C]34C)[CH]12)C(O)=O; CC(=C)[C@@H]1CC[C@ @]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC [C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]1 2)C(O)=O |
Betulinic acid |
232 | 06M | 1 | C26 H25 N7 O2 S | InChI=1S/C26H25N7O2S/c1-3 -4-13-33-15-19(16-5-10-28 -22(16)25(33)34)20-14-21( 26(8-9-26)36(2,27)35)32-2 4(31-20)18-7-12-30-23-17( 18)6-11-29-23/h3,5-7,10-1 2,14-15,27-28H,1,4,8-9,13 H2,2H3,(H,29,30)/t36-/m1/ s1; NMVFVIXUIFRHAI-PSXMRANNSA-N |
C[S@@](=N)(=O)C1(CC1)c2cc(nc(n2)c3ccnc4[ nH]ccc34)C5=CN(CCC=C)C(=O)c6[nH]ccc56; C S(=N)(=O)C1(CC1)c2cc(nc(n2)c3ccnc4c3cc[n H]4)C5=CN(C(=O)c6c5cc[nH]6)CCC=C; CS(=N) (=O)C1(CC1)c1cc(nc(n1)c1ccnc2[NH]ccc21)C 1=CN(CCC=C)C(=O)c2[NH]ccc12; C[S](=N)(=O )C1(CC1)c2cc(nc(n2)c3ccnc4[nH]ccc34)C5=C N(CCC=C)C(=O)c6[nH]ccc56 |
6-(but-3-en-1-yl)-4-[6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one |
233 | 06N | 3 | C13 H14 N4 O S | InChI=1S/C13H14N4OS/c1-2- 7-14-12-16-17-11(8-15-13( 17)19-12)9-3-5-10(18)6-4- 9/h3-6,8,18H,2,7H2,1H3,(H ,14,16); CEHVGUOOKBVMCH-UHFFFAOYSA-N |
CCCNc1sc2ncc(n2n1)c3ccc(O)cc3; CCCNc1nn2 c(cnc2s1)c3ccc(cc3)O |
4-[2-(propylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenol |
234 | 06O | 1 | C59 H109 O14 P | InChI=1S/C59H109O14P/c1-4 -7-10-13-16-19-22-25-26-2 9-32-34-37-40-43-46-52(61 )71-50(48-69-51(60)45-42- 39-36-33-30-27-23-20-17-1 4-11-8-5-2)49-70-74(67,68 )73-59-57(66)55(64)54(63) 56(65)58(59)72-53(62)47-4 4-41-38-35-31-28-24-21-18 -15-12-9-6-3/h19,22,25-26 ,50,54-59,63-66H,4-18,20- 21,23-24,27-49H2,1-3H3,(H ,67,68)/b22-19-,26-25-/t5 0-,54+,55+,56-,57-,58-,59 +/m1/s1; LFLYMSDVBHTFNN-ZDYRQTLBSA-N |
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[ C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1OC( =O)CCCCCCCCCCCCCCC)O)O)O)O)OC(=O)CCCCCCC /C=C\C=C/CCCCCC; CCCCCCCCCCCCCCCC(=O)OC[ C@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O )[C@H](O)[C@@H](O)[C@H]1OC(=O)CCCCCCCCCC CCCCC)OC(=O)CCCCCCC\C=C/C=C\CCCCCC; CCCC CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C (C1OC(=O)CCCCCCCCCCCCCCC)O)O)O)O)OC(=O)C CCCCCCC=CC=CCCCCCC; CCCCCCCCCCCCCCCC(=O) OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[ CH](O)[CH](O)[CH]1OC(=O)CCCCCCCCCCCCCCC) OC(=O)CCCCCCCC=CC=CCCCCCC |
[(2~{R})-1-hexadecanoyloxy-3-[[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-hexadecanoyloxy-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-propan-2-yl] (9~{Z},11~{Z})-octadeca-9,11-dienoate |
235 | 06P ZINC000095920602 |
1 | C21 H27 N4 O2 | InChI=1S/C21H26N4O2/c1-24 -12-9-17(10-13-24)15-23-2 0(26)19-8-5-11-25(19)21(2 7)18(22)14-16-6-3-2-4-7-1 6/h2-4,6-7,9-10,12-13,18- 19H,5,8,11,14-15,22H2,1H3 /p+1/t18-,19+/m1/s1; XPNLMZJVXKGMFM-MOPGFXCFSA-O |
C[n+]1ccc(CNC(=O)[CH]2CCCN2C(=O)[CH](N)C c3ccccc3)cc1; C[n+]1ccc(CNC(=O)[C@@H]2CC CN2C(=O)[C@H](N)Cc3ccccc3)cc1; O=C(NCc1c c[n+](cc1)C)C3N(C(=O)C(N)Cc2ccccc2)CCC3; C[n+]1ccc(cc1)CNC(=O)C2CCCN2C(=O)C(Cc3c cccc3)N; C[n+]1ccc(cc1)CNC(=O)[C@@H]2CCC N2C(=O)[C@@H](Cc3ccccc3)N |
D-phenylalanyl-N-[(1-methylpyridinium-4-yl)methyl]-L-prolinamide |
236 | 06Q | 2 | C34 H35 F N4 O6 | InChI=1S/C34H35FN4O6/c35- 25-14-12-21(13-15-25)17-2 7(39-33(43)29-19-23-9-4-5 -11-28(23)45-29)32(42)38- 26(18-24-10-6-16-36-31(24 )41)30(40)34(44)37-20-22- 7-2-1-3-8-22/h1-5,7-9,11- 15,19,24,26-27,30,40H,6,1 0,16-18,20H2,(H,36,41)(H, 37,44)(H,38,42)(H,39,43)/ t24-,26-,27-,30-/m0/s1; RXCWWLZLSPDOKP-LRVPPHGTSA-N |
O[C@@H]([C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@ H](Cc2ccc(F)cc2)NC(=O)c3oc4ccccc4c3)C(=O )NCc5ccccc5; c1ccc(cc1)CNC(=O)C(C(CC2CCC NC2=O)NC(=O)C(Cc3ccc(cc3)F)NC(=O)c4cc5cc ccc5o4)O; O[CH]([CH](C[CH]1CCCNC1=O)NC(= O)[CH](Cc2ccc(F)cc2)NC(=O)c3oc4ccccc4c3) C(=O)NCc5ccccc5; c1ccc(cc1)CNC(=O)[C@H]( [C@H](C[C@@H]2CCCNC2=O)NC(=O)[C@H](Cc3cc c(cc3)F)NC(=O)c4cc5ccccc5o4)O |
N-[(2S)-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2S,3S)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide |
237 | 06R CHEMBL2419892 |
2 | C15 H9 F3 N2 O | InChI=1S/C15H9F3N2O/c16-1 5(17,18)10-7-5-9(6-8-10)1 3-19-12-4-2-1-3-11(12)14( 21)20-13/h1-8H,(H,19,20,2 1); LSKQRMBPLLMJRR-UHFFFAOYSA-N |
c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)C(F)(F) F; FC(F)(F)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2 |
2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one |
238 | 06S | 4 | C19 H26 N7 O16 P3 S3 | InChI=1S/C19H26N7O16P3S3/ c20-18-23-14-9(15(30)24-1 8)21-5-26(14)17-10(28)12( 41-44(34,35)47)7(40-17)4- 38-45(36,48)42-13-6(3-37- 43(32,33)46)39-16(11(13)2 9)25-2-1-8(27)22-19(25)31 /h1-2,5-7,10-13,16-17,28- 29H,3-4H2,(H,36,48)(H,22, 27,31)(H2,32,33,46)(H2,34 ,35,47)(H3,20,23,24,30)/t 6-,7-,10-,11-,12-,13-,16- ,17-,45+/m1/s1; PRHQISJBVGJFKN-VXGQQCRQSA-N |
NC1=NC(=O)c2ncn([CH]3O[CH](CO[P](S)(=O)O [CH]4[CH](O)[CH](O[CH]4CO[P](O)(S)=O)N5C =CC(=O)NC5=O)[CH](O[P](O)(S)=O)[CH]3O)c2 N1; NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO[P@@ ](S)(=O)O[C@H]4[C@@H](O)[C@@H](O[C@@H]4C O[P](O)(S)=O)N5C=CC(=O)NC5=O)[C@@H](O[P] (O)(S)=O)[C@H]3O)c2N1; c1nc2c(n1C3C(C(C( O3)COP(=O)(OC4C(OC(C4O)N5C=CC(=O)NC5=O)C OP(=O)(O)S)S)OP(=O)(O)S)O)NC(=NC2=O)N; c 1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[ P@@](=O)(O[C@@H]4[C@H](O[C@H]([C@@H]4O)N 5C=CC(=O)NC5=O)COP(=O)(O)S)S)OP(=O)(O)S) O)NC(=NC2=O)N; O=P(O)(S)OC1C(O)C(OC1COP( =O)(S)OC3C(OC(N2C(=O)NC(=O)C=C2)C3O)COP( =O)(O)S)n4c5NC(=NC(=O)c5nc4)N |
O-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-({[(S)-({(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-hydroxy-2-[(thiophosphonooxy)methyl]tetrahydrofuran-3-yl}oxy)(sulfanyl)phosphoryl]oxy}methyl)-4-hydroxytetrahydrofuran-3-yl] dihydrogen (S)-phosphorothioate |
239 | 06T CHEMBL1807804 ZINC000072177167 |
1 | C28 H39 N5 O3 | InChI=1S/C28H39N5O3/c1-15 -14-32(27(36)17(3)29)10-9 -22-16(2)25-23(12-28(5,6) 13-24(25)34)33(22)19-7-8- 20(26(30)35)21(11-19)31-1 8(15)4/h7-8,11,15,17-18,3 1H,9-10,12-14,29H2,1-6H3, (H2,30,35)/t15-,17+,18+/m 1/s1; JSSUIPOIXFFFQU-NJAFHUGGSA-N |
Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)N [C@H]([C@@H](CN(CC2)C(=O)[C@H](C)N)C)C)C (=O)N; C[C@H](N)C(=O)N1CCc2n(c3CC(C)(C)C C(=O)c3c2C)c4ccc(C(N)=O)c(N[C@@H](C)[C@H ](C)C1)c4; O=C2c1c(c3n(c1CC(C)(C)C2)c4cc c(c(NC(C(C)CN(C(=O)C(N)C)CC3)C)c4)C(=O)N )C; Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c( c4)NC(C(CN(CC2)C(=O)C(C)N)C)C)C(=O)N; C[ CH](N)C(=O)N1CCc2n(c3CC(C)(C)CC(=O)c3c2C )c4ccc(C(N)=O)c(N[CH](C)[CH](C)C1)c4 |
(5R,6S)-3-(L-alanyl)-5,6,15,15,18-pentamethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-12,8-(metheno)[1,5,9]triazacyclotetradecino[1,2-a]indole-9-carboxamide |
240 | 06U CHEMBL4483572 ZINC000095589199 |
15 | C22 H23 N5 O | InChI=1S/C22H23N5O/c1-4-2 0-19(21(23)27-22(24)26-20 )6-5-14(2)16-11-17(13-18( 12-16)28-3)15-7-9-25-10-8 -15/h7-14H,4H2,1-3H3,(H4, 23,24,26,27)/t14-/m0/s1; KEPLBUUTAQCZOE-AWEZNQCLSA-N |
CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(OC)cc(c2) c3ccncc3; CCc1c(c(nc(n1)N)N)C#C[C@H](C)c 2cc(cc(c2)OC)c3ccncc3; CCc1nc(N)nc(N)c1C #C[C@H](C)c2cc(OC)cc(c2)c3ccncc3; CCc1c( c(nc(n1)N)N)C#CC(C)c2cc(cc(c2)OC)c3ccncc 3; n3c(c(C#CC(c2cc(c1ccncc1)cc(OC)c2)C)c (nc3N)N)CC |
6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine |
241 | 06V ZINC000095589465 |
2 | C21 H27 N5 O2 | InChI=1S/C21H27N5O2/c1-4- 19-18(20(22)25-21(23)24-1 9)6-5-14(2)15-11-16(13-17 (12-15)27-3)26-7-9-28-10- 8-26/h11-14H,4,7-10H2,1-3 H3,(H4,22,23,24,25)/t14-/ m0/s1; DNZHKQMESCYJCG-AWEZNQCLSA-N |
CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(OC)cc(c2 )N3CCOCC3; CCc1nc(N)nc(N)c1C#C[CH](C)c2c c(OC)cc(c2)N3CCOCC3; CCc1c(c(nc(n1)N)N)C #CC(C)c2cc(cc(c2)OC)N3CCOCC3; CCc1c(c(nc (n1)N)N)C#C[C@H](C)c2cc(cc(c2)OC)N3CCOCC 3; n3c(c(C#CC(c1cc(cc(OC)c1)N2CCOCC2)C)c (nc3N)N)CC |
6-ethyl-5-{(3R)-3-[3-methoxy-5-(morpholin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine |
242 | 06W CHEMBL5284400 ZINC000095589198 |
3 | C22 H23 N5 O | InChI=1S/C22H23N5O/c1-4-2 0-19(21(23)27-22(24)26-20 )6-5-14(2)16-11-17(13-18( 12-16)28-3)15-7-9-25-10-8 -15/h7-14H,4H2,1-3H3,(H4, 23,24,26,27)/t14-/m1/s1; KEPLBUUTAQCZOE-CQSZACIVSA-N |
CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(OC)cc(c2) c3ccncc3; CCc1c(c(nc(n1)N)N)C#CC(C)c2cc( cc(c2)OC)c3ccncc3; CCc1nc(N)nc(N)c1C#C[C @@H](C)c2cc(OC)cc(c2)c3ccncc3; CCc1c(c(n c(n1)N)N)C#C[C@@H](C)c2cc(cc(c2)OC)c3ccn cc3; n3c(c(C#CC(c2cc(c1ccncc1)cc(OC)c2)C )c(nc3N)N)CC |
6-ethyl-5-{(3S)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine |
243 | 06X ZINC000100001965 |
6 | C20 H25 Cl N2 O5 | InChI=1S/C20H25ClN2O5/c1- 4-28-20(25)18-15(11-27-10 -9-22)23-12(2)16(19(24)26 -3)17(18)13-7-5-6-8-14(13 )21/h5-8,17,23H,4,9-11,22 H2,1-3H3/t17-/m1/s1; HTIQEAQVCYTUBX-QGZVFWFLSA-N |
CCOC(=O)C1=C(NC(=C(C1c2ccccc2Cl)C(=O)OC) C)COCCN; CCOC(=O)C1=C(COCCN)NC(=C([C@H]1 c2ccccc2Cl)C(=O)OC)C; CCOC(=O)C1=C(COCCN )NC(=C([CH]1c2ccccc2Cl)C(=O)OC)C |
Amlodipine; O3-ethyl O5-methyl 2-(2-azanylethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate |
244 | 06Y CHEMBL173521 ZINC000000331715 |
1 | C8 H8 O3 | InChI=1S/C8H8O3/c9-8(10)6 -11-7-4-2-1-3-5-7/h1-5H,6 H2,(H,9,10); LCPDWSOZIOUXRV-UHFFFAOYSA-N |
OC(=O)COc1ccccc1; O=C(O)COc1ccccc1; c1cc c(cc1)OCC(=O)O |
2-phenoxyethanoic acid |
245 | 06Z CHEMBL2377846 ZINC000001423554 |
1 | C16 H12 F N3 O S | InChI=1S/C16H12FN3OS/c17- 11-7-4-8-12(9-11)19-16-20 -15(18)14(22-16)13(21)10- 5-2-1-3-6-10/h1-9H,18H2,( H,19,20); CGDCHWZCEONCMK-UHFFFAOYSA-N |
c1ccc(cc1)C(=O)c2c(nc(s2)Nc3cccc(c3)F)N; Nc1nc(Nc2cccc(F)c2)sc1C(=O)c3ccccc3; Fc 3cc(Nc1nc(c(s1)C(=O)c2ccccc2)N)ccc3 |
{4-amino-2-[(3-fluorophenyl)amino]-1,3-thiazol-5-yl}(phenyl)methanone |
246 | 070 ZINC000098207770 |
0 | C18 H21 N O2 | InChI=1S/C18H21NO2/c19-15 (11-13-7-3-1-4-8-13)17(20 )18-16(21-18)12-14-9-5-2- 6-10-14/h1-10,15-18,20H,1 1-12,19H2/t15-,16+,17+,18 -/m0/s1; CLMSVPLZZGIKTP-MLHJIOFPSA-N |
c1ccc(cc1)C[C@@H]2[C@H](O2)[C@@H]([C@H]( Cc3ccccc3)N)O; OC(C2OC2Cc1ccccc1)C(N)Cc3 ccccc3; N[CH](Cc1ccccc1)[CH](O)[CH]2O[CH ]2Cc3ccccc3; N[C@@H](Cc1ccccc1)[C@@H](O) [C@H]2O[C@@H]2Cc3ccccc3; c1ccc(cc1)CC2C( O2)C(C(Cc3ccccc3)N)O |
(1R,2S)-2-azanyl-3-phenyl-1-[(2R,3R)-3-(phenylmethyl)oxiran-2-yl]propan-1-ol |
247 | 071 CHEMBL1094408 ZINC000049113058 |
1 | C23 H28 N8 O2 | InChI=1S/C23H28N8O2/c1-29 -8-10-31(11-9-29)15-5-7-1 8(33-3)17(12-15)26-23-25- 13-14-4-6-16-20(22(24)32) 28-30(2)21(16)19(14)27-23 /h5,7,12-13H,4,6,8-11H2,1 -3H3,(H2,24,32)(H,25,26,2 7); SWTRIZHCIUWGAU-UHFFFAOYSA-N |
O=C(c2nn(c3c1nc(ncc1CCc23)Nc5cc(N4CCN(C) CC4)ccc5OC)C)N; Cn1c-2c(c(n1)C(=O)N)CCc3 c2nc(nc3)Nc4cc(ccc4OC)N5CCN(CC5)C; COc1c cc(cc1Nc2ncc3CCc4c(nn(C)c4c3n2)C(N)=O)N5 CCN(C)CC5 |
8-{[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]amino}-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide |
248 | 072 ZINC000014113867 |
4 | C37 H46 N2 O4 S | InChI=1S/C37H46N2O4S/c1-2 -3-4-5-12-20-35-39(25-14- 13-15-29-21-23-32(24-22-2 9)37(42)43)36(41)33(44-35 )26-34(40)38(27-30-16-8-6 -9-17-30)28-31-18-10-7-11 -19-31/h6-11,16-19,21-24, 33,35H,2-5,12-15,20,25-28 H2,1H3,(H,42,43)/t33-,35- /m0/s1; GHJJBEKMPCOSRH-LRHLLKFHSA-N |
CCCCCCCC1N(C(=O)C(S1)CC(=O)N(Cc2ccccc2)C c3ccccc3)CCCCc4ccc(cc4)C(=O)O; O=C(O)c1c cc(cc1)CCCCN2C(=O)C(SC2CCCCCCC)CC(=O)N(C c3ccccc3)Cc4ccccc4; CCCCCCC[C@H]1N(C(=O) [C@@H](S1)CC(=O)N(Cc2ccccc2)Cc3ccccc3)CC CCc4ccc(cc4)C(=O)O; CCCCCCC[CH]1S[CH](CC (=O)N(Cc2ccccc2)Cc3ccccc3)C(=O)N1CCCCc4c cc(cc4)C(O)=O; CCCCCCC[C@@H]1S[C@@H](CC( =O)N(Cc2ccccc2)Cc3ccccc3)C(=O)N1CCCCc4cc c(cc4)C(O)=O |
(+/-)(2S,5S)-3-(4-(4-CARBOXYPHENYL)BUTYL)-2-HEPTYL-4-OXO-5-THIAZOLIDINE; THIAZOLIDINONE; GW0072 |
249 | 073 ZINC000014953982 |
8 | C32 H28 F2 N3 O5 P | InChI=1S/C32H28F2N3O5P/c1 -42-30(38)25-15-19-26(20- 16-25)31(21-7-10-23-8-3-2 -4-9-23,37-29-12-6-5-11-2 8(29)35-36-37)22-24-13-17 -27(18-14-24)32(33,34)43( 39,40)41/h2-20H,21-22H2,1 H3,(H2,39,40,41)/b10-7+/t 31-/m1/s1; GWWTUJWRRCTCSI-AOCUTKQBSA-N |
FC(F)(c1ccc(cc1)CC(c2ccc(C(=O)OC)cc2)(n4 nnc3ccccc34)C\C=C\c5ccccc5)P(=O)(O)O; CO C(=O)c1ccc(cc1)[C](CC=Cc2ccccc2)(Cc3ccc( cc3)C(F)(F)[P](O)(O)=O)n4nnc5ccccc45; CO C(=O)c1ccc(cc1)C(CC=Cc2ccccc2)(Cc3ccc(cc 3)C(F)(F)P(=O)(O)O)n4c5ccccc5nn4; COC(=O )c1ccc(cc1)[C@@](C\C=C\c2ccccc2)(Cc3ccc( cc3)C(F)(F)P(=O)(O)O)n4c5ccccc5nn4; COC( =O)c1ccc(cc1)[C@@](C\C=C\c2ccccc2)(Cc3cc c(cc3)C(F)(F)[P](O)(O)=O)n4nnc5ccccc45 |
(4-{(2S,4E)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-[4-(METHOXYCARBONYL)PHENYL]-5-PHENYLPENT-4-ENYL}PHENYL)(DIFLUORO)METHYLPHOSPHONIC ACID |
250 | 074 DB02855 ZINC000015894720 |
5 | C18 H31 N3 O6 | InChI=1S/C18H31N3O6/c1-4- 8-19-16(24)13(22)10-14(23 )20-15(11(3)5-2)17(25)21- 9-6-7-12(21)18(26)27/h11- 13,15,22H,4-10H2,1-3H3,(H ,19,24)(H,20,23)(H,26,27) /t11-,12-,13-,15-/m0/s1; UDNIFTKCMDIXFC-ABHRYQDASA-N |
CCCNC(=O)[CH](O)CC(=O)N[CH]([CH](C)CC)C( =O)N1CCC[CH]1C(O)=O; O=C(N1C(C(=O)O)CCC1 )C(NC(=O)CC(O)C(=O)NCCC)C(C)CC; CCCNC(=O )C(CC(=O)NC(C(C)CC)C(=O)N1CCCC1C(=O)O)O; CCCNC(=O)[C@@H](O)CC(=O)N[C@@H]([C@@H]( C)CC)C(=O)N1CCC[C@H]1C(O)=O; CCCNC(=O)[C @H](CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC [C@H]1C(=O)O)O |
[PROPYLAMINO-3-HYDROXY-BUTAN-1,4-DIONYL]-ISOLEUCYL-PROLINE; CA-074; [N-(L-3-TRANS-PROPYLCARBAMOYL-OXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-PROLINE] |
251 | 075 ZINC000096933695 |
2 | C40 H45 N5 O9 S2 | InChI=1S/C40H45N5O9S2/c1- 40(2)36(38(50)44-34-28-14 -8-7-12-25(28)19-31(34)46 )45(23-55-40)39(51)35(48) 29(18-24-10-5-4-6-11-24)4 3-37(49)30(22-56(3,52)53) 42-33(47)21-54-32-15-9-13 -26-20-41-17-16-27(26)32/ h4-17,20,29-31,34-36,46,4 8H,18-19,21-23H2,1-3H3,(H ,42,47)(H,43,49)(H,44,50) /t29-,30-,31+,34-,35-,36+ /m0/s1; GNSJNHNIJIEWNZ-SHJYOGRKSA-N |
O=C(NC2c1ccccc1CC2O)C6N(C(=O)C(O)C(NC(=O )C(NC(=O)COc4c3ccncc3ccc4)CS(=O)(=O)C)Cc 5ccccc5)CSC6(C)C; CC1([C@H](N(CS1)C(=O)[ C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](CS(=O)( =O)C)NC(=O)COc3cccc4c3ccnc4)O)C(=O)N[C@H ]5c6ccccc6C[C@H]5O)C; CC1(C)SCN([CH]1C(= O)N[CH]2[CH](O)Cc3ccccc23)C(=O)[CH](O)[C H](Cc4ccccc4)NC(=O)[CH](C[S](C)(=O)=O)NC (=O)COc5cccc6cnccc56; CC1(C)SCN([C@@H]1C (=O)N[C@@H]2[C@H](O)Cc3ccccc23)C(=O)[C@@ H](O)[C@H](Cc4ccccc4)NC(=O)[C@H](C[S](C) (=O)=O)NC(=O)COc5cccc6cnccc56; CC1(C(N(C S1)C(=O)C(C(Cc2ccccc2)NC(=O)C(CS(=O)(=O) C)NC(=O)COc3cccc4c3ccnc4)O)C(=O)NC5c6ccc cc6CC5O)C |
(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-3-(methyl sulfonyl)-L-alanyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide; KNI-10075 |
252 | 076 ZINC000098207771 |
2 | C31 H36 N2 O5 | InChI=1S/C31H36N2O5/c1-21 (2)28(33-27(34)20-37-24-1 6-10-5-11-17-24)31(36)32- 25(18-22-12-6-3-7-13-22)2 9(35)30-26(38-30)19-23-14 -8-4-9-15-23/h3-17,21,25- 26,28-30,35H,18-20H2,1-2H 3,(H,32,36)(H,33,34)/t25- ,26+,28-,29+,30-/m0/s1; ZYLARFCKPNSSDA-OUFDATPMSA-N |
CC(C)[CH](NC(=O)COc1ccccc1)C(=O)N[CH](Cc 2ccccc2)[CH](O)[CH]3O[CH]3Cc4ccccc4; O=C (NC(C(=O)NC(C(O)C2OC2Cc1ccccc1)Cc3ccccc3 )C(C)C)COc4ccccc4; CC(C)[C@H](NC(=O)COc1 ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[ C@H]3O[C@@H]3Cc4ccccc4; CC(C)[C@@H](C(=O )N[C@@H](Cc1ccccc1)[C@H]([C@@H]2[C@H](O2 )Cc3ccccc3)O)NC(=O)COc4ccccc4; CC(C)C(C( =O)NC(Cc1ccccc1)C(C2C(O2)Cc3ccccc3)O)NC( =O)COc4ccccc4 |
(S)-N-((1R,2S)-1-((2R,3R)-3-benzyloxiran-2-yl)-1-hydroxy-3-phenylpropan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide |
253 | 077 ZINC000045285503 |
2 | C17 H18 O3 | InChI=1S/C17H18O3/c18-16( 12-17(19)20)11-8-13-6-9-1 5(10-7-13)14-4-2-1-3-5-14 /h1-7,9-10,16,18H,8,11-12 H2,(H,19,20)/t16-/m0/s1; ILGSIIFHQGOKKV-INIZCTEOSA-N |
O[C@@H](CCc1ccc(cc1)c2ccccc2)CC(O)=O; c1 ccc(cc1)c2ccc(cc2)CCC(CC(=O)O)O; O=C(O)C C(O)CCc1ccc(cc1)c2ccccc2; c1ccc(cc1)c2cc c(cc2)CC[C@@H](CC(=O)O)O; O[CH](CCc1ccc( cc1)c2ccccc2)CC(O)=O |
(3S)-5-biphenyl-4-yl-3-hydroxypentanoic acid |
254 | 078 ZINC000098207772 |
0 | C18 H24 N2 O2 | InChI=1S/C18H24N2O2/c19-1 5(11-13-7-3-1-4-8-13)18(2 2)17(20)16(21)12-14-9-5-2 -6-10-14/h1-10,15-18,21-2 2H,11-12,19-20H2/t15-,16+ ,17+,18+/m0/s1; FMWGQMVNSHZGIZ-BSDSXHPESA-N |
N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](N)[C@H] (O)Cc2ccccc2; OC(Cc1ccccc1)C(N)C(O)C(N)C c2ccccc2; c1ccc(cc1)CC(C(C(C(Cc2ccccc2)O )N)O)N; c1ccc(cc1)C[C@@H]([C@H]([C@@H]([ C@@H](Cc2ccccc2)O)N)O)N; N[CH](Cc1ccccc1 )[CH](O)[CH](N)[CH](O)Cc2ccccc2 |
(2R,3R,4R,5S)-3,5-bis(azanyl)-1,6-diphenyl-hexane-2,4-diol |
255 | 079 ZINC000098207773 |
6 | C31 H39 N3 O5 | InChI=1S/C31H39N3O5/c1-21 (2)29(34-27(36)20-39-24-1 6-10-5-11-17-24)31(38)33- 25(18-22-12-6-3-7-13-22)3 0(37)28(32)26(35)19-23-14 -8-4-9-15-23/h3-17,21,25- 26,28-30,35,37H,18-20,32H 2,1-2H3,(H,33,38)(H,34,36 )/t25-,26+,28+,29-,30+/m0 /s1; ASWZRLFSSZUWDR-UZMSACSVSA-N |
CC(C)[CH](NC(=O)COc1ccccc1)C(=O)N[CH](Cc 2ccccc2)[CH](O)[CH](N)[CH](O)Cc3ccccc3; CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)N[C@@H] (Cc2ccccc2)[C@@H](O)[C@H](N)[C@H](O)Cc3c cccc3; O=C(NC(Cc1ccccc1)C(O)C(N)C(O)Cc2c cccc2)C(NC(=O)COc3ccccc3)C(C)C; CC(C)C(C (=O)NC(Cc1ccccc1)C(C(C(Cc2ccccc2)O)N)O)N C(=O)COc3ccccc3; CC(C)[C@@H](C(=O)N[C@@H ](Cc1ccccc1)[C@H]([C@@H]([C@@H](Cc2ccccc 2)O)N)O)NC(=O)COc3ccccc3 |
(S)-N-((2S,3S,4R,5R)-4-amino-3,5-dihydroxy-1,6-diphenylhexan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide |
256 | 07B ZINC000098207774 |
0 | C10 H16 O6 | InChI=1S/C10H16O6/c1-15-9 (13)5-3-7(11)8(12)4-6(5)1 0(14)16-2/h5-8,11-12H,3-4 H2,1-2H3/t5-,6-,7-,8-/m0/ s1; ICVNZKRWDVXSLF-XAMCCFCMSA-N |
COC(=O)[C@H]1C[C@H](O)[C@@H](O)C[C@@H]1C (=O)OC; COC(=O)C1CC(C(CC1C(=O)OC)O)O; CO C(=O)[C@H]1C[C@@H]([C@H](C[C@@H]1C(=O)OC )O)O; COC(=O)[CH]1C[CH](O)[CH](O)C[CH]1C (=O)OC; O=C(OC)C1CC(O)C(O)CC1C(=O)OC |
dimethyl (1S,2S,4S,5S)-4,5-dihydroxycyclohexane-1,2-dicarboxylate |
257 | 07C CHEMBL5183366 |
1 | C12 H8 N4 O2 S | InChI=1S/C12H8N4O2S/c1-19 -12-14-6-8-4-7-5-13-3-2-9 (7)11(16(17)18)10(8)15-12 /h2-6H,1H3; FAEYQDREFVLABR-UHFFFAOYSA-N |
CSc1ncc2cc3cnccc3c(c2n1)[N+]([O-])=O; CS c1ncc2cc3cnccc3c(c2n1)[N+](=O)[O-] |
2-methylsulfanyl-10-nitro-pyrido[3,4-g]quinazoline |
258 | 07D | 169 | C55 H64 Mg N4 O6 | InChI=1S/C55H65N4O6.Mg/c1 -13-39-34(7)41-29-46-48(3 8(11)60)36(9)43(57-46)27- 42-35(8)40(52(58-42)50-51 (55(63)64-12)54(62)49-37( 10)44(59-53(49)50)28-45(3 9)56-41)23-24-47(61)65-26 -25-33(6)22-16-21-32(5)20 -15-19-31(4)18-14-17-30(2 )3;/h17,19,21,25,27-29,51 H,13-16,18,20,22-24,26H2, 1-12H3,(H-,56,57,58,59,60 ,62);/q-1;+2/p-1/b31-19+, 32-21+,33-25+,41-29-,42-2 7-,43-27-,44-28-,45-28-,4 6-29-,52-50-;/t51-;/m1./s 1; ZBSZXIUSELHDGQ-POZHEDQMSA-M |
CCc1c(C)c2C=C3N=C(C=C4[N]5[Mg]n2c1C=C6N= C7C(=C5C(=C4C)CCC(=O)OCC=C(C)CCC=C(C)CCC =C(C)CCC=C(C)C)[CH](C(=O)OC)C(=O)C7=C6C) C(=C3C(C)=O)C; CCc1c(C)c2C=C3N=C(C=C4[N@ ]5[Mg]n2c1C=C6N=C7C(=C5C(=C4C)CCC(=O)OC\ C=C(/C)CC\C=C(C)\CC/C=C(C)/CCC=C(C)C)[C@ @H](C(=O)OC)C(=O)C7=C6C)C(=C3C(C)=O)C; C Cc1c(c2n3c1C=C4C(=C5C(=O)[C@@H](C6=C7C(= C(C8=CC9=[N]([Mg]3(N87)[N]4=C65)C(=C2)C( =C9C)C(=O)C)C)CCC(=O)OC/C=C(\C)/CC/C=C(\ C)/CC/C=C(\C)/CCC=C(C)C)C(=O)OC)C)C; CCc 1c(c2n3c1C=C4C(=C5C(=O)C(C6=C7C(=C(C8=CC 9=[N]([Mg]3(N87)[N]4=C65)C(=C2)C(=C9C)C( =O)C)C)CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CC C=C(C)C)C(=O)OC)C)C |
Trans-Geranyl BACTERIOCHLOROPHYLL A |
259 | 07E | 1 | C9 H18 O6 | InChI=1S/C9H18O6/c1-5(10) 2-3-14-9-8(13)7(12)6(11)4 -15-9/h5-13H,2-4H2,1H3/t5 -,6+,7-,8+,9+/m0/s1; KAKVKOIRYXYSBS-KVEIKIFDSA-N |
O(CCC(O)C)C1OCC(O)C(O)C1O; C[CH](O)CCO[C H]1OC[CH](O)[CH](O)[CH]1O; C[C@@H](CCO[C @H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O; C[C @H](O)CCO[C@@H]1OC[C@@H](O)[C@H](O)[C@H] 1O; CC(CCOC1C(C(C(CO1)O)O)O)O |
(3S)-3-hydroxybutyl beta-D-xylopyranoside; (3S)-3-hydroxybutyl beta-D-xyloside; (3S)-3-hydroxybutyl D-xyloside; (3S)-3-hydroxybutyl xyloside |
260 | 07F CHEMBL4866041 |
1 | C26 H23 F N2 O2 | InChI=1S/C26H23FN2O2/c1-1 8-22(17-20-11-6-3-7-12-20 )26(31)29(16-15-19-9-4-2- 5-10-19)25(28-18)21-13-8- 14-23(27)24(21)30/h2-14,3 0H,15-17H2,1H3; BFDADFMMNADXMI-UHFFFAOYSA-N |
CC1=C(Cc2ccccc2)C(=O)N(CCc3ccccc3)C(=N1) c4cccc(F)c4O; CC1=C(C(=O)N(C(=N1)c2cccc( c2O)F)CCc3ccccc3)Cc4ccccc4; Fc1cccc(C2=N C(C)=C(Cc3ccccc3)C(=O)N2CCc2ccccc2)c1O |
5-benzyl-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4(3H)-one |
261 | 07G | 1 | C23 H22 Cl F2 N3 O4 | InChI=1S/C23H22ClF2N3O4/c 1-23(2,3)28-21(31)20(29(1 1-30)10-12-4-7-15(25)16(2 6)8-12)18-14-6-5-13(24)9- 17(14)27-19(18)22(32)33/h 4-9,11,20,27H,10H2,1-3H3, (H,28,31)(H,32,33)/t20-/m 0/s1; AGRQHAQMUFKJFC-FQEVSTJZSA-N |
CC(C)(C)NC(=O)C(c1c2ccc(cc2[nH]c1C(=O)O) Cl)N(Cc3ccc(c(c3)F)F)C=O; CC(C)(C)NC(=O) [C@@H](N(Cc1ccc(F)c(F)c1)C=O)c2c([nH]c3c c(Cl)ccc23)C(O)=O; CC(C)(C)NC(=O)[CH](N( Cc1ccc(F)c(F)c1)C=O)c2c([nH]c3cc(Cl)ccc2 3)C(O)=O; CC(C)(C)NC(=O)C(c1c2ccc(Cl)cc2 [NH]c1C(=O)O)N(C=O)Cc1ccc(F)c(F)c1 |
3-[(1S)-2-(tert-butylamino)-1-{N-[(3,4-difluorophenyl)methyl]formamido}-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid |
262 | 07H ZINC000095920908 |
5 | C24 H24 N4 O2 | InChI=1S/C24H24N4O2/c29-2 4(21-6-3-5-19(15-21)22-8- 9-25-26-22)28-12-10-27(11 -13-28)16-18-14-20-4-1-2- 7-23(20)30-17-18/h1-9,14- 15H,10-13,16-17H2,(H,25,2 6); WZSVVCINTGQIRF-UHFFFAOYSA-N |
O=C(N1CCN(CC1)CC2=Cc3ccccc3OC2)c4cccc(c4 )c5[nH]ncc5; c1ccc2c(c1)C=C(CO2)CN3CCN(C C3)C(=O)c4cccc(c4)c5ccn[nH]5 |
[4-(2H-chromen-3-ylmethyl)piperazin-1-yl]-[3-(1H-pyrazol-5-yl)phenyl]methanone |
263 | 07I CHEMBL3326878 ZINC000146774453 |
1 | C26 H37 N O6 | InChI=1S/C26H37NO6/c1-16( 7-10-22-13-17(2)14-26(30) 33-22)8-11-24-18(3)15-23( 20(5)32-24)27-25(29)12-9- 19(4)31-21(6)28/h7-10,12, 14,18-20,22-24H,11,13,15H 2,1-6H3,(H,27,29)/b10-7+, 12-9-,16-8+/t18-,19-,20+, 22+,23+,24-/m0/s1; CDYGVGCTHMNLJY-FLMQFJOVSA-N |
C[C@H]1C[C@H]([C@H](O[C@H]1C/C=C(\C)/C=C /[C@@H]2CC(=CC(=O)O2)C)C)NC(=O)/C=C\[C@H ](C)OC(=O)C; C[C@H]1C[C@@H](NC(=O)\C=C/[ C@H](C)OC(C)=O)[C@@H](C)O[C@H]1C/C=C(C)/ C=C/[C@@H]2CC(=CC(=O)O2)C; CC1CC(C(OC1CC =C(C)C=CC2CC(=CC(=O)O2)C)C)NC(=O)C=CC(C) OC(=O)C; C[CH]1C[CH](NC(=O)C=C[CH](C)OC( C)=O)[CH](C)O[CH]1CC=C(C)C=C[CH]2CC(=CC( =O)O2)C |
Spliceostatin E (form I); [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(2S)-4-methyl-6-oxidanylidene-2,3-dihydropyran-2-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxidanylidene-pent-3-en-2-yl] ethanoate; [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate; 90123658 |
264 | 07J CHEMBL1852688 DB11886 ZINC000072105034 |
2 | C26 H31 Cl2 N7 O3 | InChI=1S/C26H31Cl2N7O3/c1 -5-34-10-12-35(13-11-34)1 8-8-6-17(7-9-18)31-21-15- 22(30-16-29-21)33(2)26(36 )32-25-23(27)19(37-3)14-2 0(38-4)24(25)28/h6-9,14-1 6H,5,10-13H2,1-4H3,(H,32, 36)(H,29,30,31); QADPYRIHXKWUSV-UHFFFAOYSA-N |
Clc1c(OC)cc(OC)c(Cl)c1NC(=O)N(c2ncnc(c2) Nc4ccc(N3CCN(CC)CC3)cc4)C; CCN1CCN(CC1)c 2ccc(Nc3cc(ncn3)N(C)C(=O)Nc4c(Cl)c(OC)cc (OC)c4Cl)cc2; CCN1CCN(CC1)c2ccc(cc2)Nc3c c(ncn3)N(C)C(=O)Nc4c(c(cc(c4Cl)OC)OC)Cl |
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methylurea; BGJ398 |
265 | 07K ZINC000012462993 |
1 | C10 H10 N2 | InChI=1S/C10H10N2/c1-7-3- 2-4-8-9(11)5-6-12-10(7)8/ h2-6H,1H3,(H2,11,12); TVZPXEZTWRAIID-UHFFFAOYSA-N |
n1ccc(c2cccc(c12)C)N; Cc1cccc2c1nccc2N; Cc1cccc2c(N)ccnc12 |
8-methylquinolin-4-amine |
266 | 07L CHEMBL51628 ZINC000000058111 |
5 | C9 H6 O3 | InChI=1S/C9H6O3/c10-7-3-1 -6-2-4-9(11)12-8(6)5-7/h1 -5,10H; ORHBXUUXSCNDEV-UHFFFAOYSA-N |
c1cc2c(cc1O)OC(=O)C=C2; O=C2Oc1cc(O)ccc1 C=C2; Oc1ccc2C=CC(=O)Oc2c1 |
7-hydroxy-2H-chromen-2-one; 7-hydroxycoumarin |
267 | 07M CHEMBL1911701 ZINC000073140046 |
4 | C16 H12 N4 O2 S | InChI=1S/C16H12N4O2S/c17- 6-12-11-3-5-22-8-13(11)16 (20-15(12)21)23-9-10-2-1- 4-19-14(10)7-18/h1-2,4H,3 ,5,8-9H2,(H,20,21); RMZOHPFYZBRDJW-UHFFFAOYSA-N |
c1cc(c(nc1)C#N)CSc2c3c(c(c(n2)O)C#N)CCOC 3; N#Cc1ncccc1CSc2nc(O)c(C#N)c3c2COCC3; Oc1nc(SCc2cccnc2C#N)c3COCCc3c1C#N |
8-{[(2-cyanopyridin-3-yl)methyl]sulfanyl}-6-hydroxy-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile |
268 | 07N CHEMBL1923440 ZINC000034642274 |
2 | C15 H15 Cl2 F N4 O3 S | InChI=1S/C15H15Cl2FN4O3S/ c1-6-10(16)11(17)12(20-6) 13(23)21-8-2-3-22(5-7(8)1 8)15-19-4-9(26-15)14(24)2 5/h4,7-8,20H,2-3,5H2,1H3, (H,21,23)(H,24,25)/t7-,8+ /m0/s1; BGDGHNSKANYMHF-JGVFFNPUSA-N |
Cc1c(c(c([nH]1)C(=O)NC2CCN(CC2F)c3ncc(s3 )C(=O)O)Cl)Cl; Cc1c(c(c([nH]1)C(=O)N[C@@ H]2CCN(C[C@@H]2F)c3ncc(s3)C(=O)O)Cl)Cl; Cc1[nH]c(C(=O)N[CH]2CCN(C[CH]2F)c3sc(cn3 )C(O)=O)c(Cl)c1Cl; Clc1c(Cl)c(nc1C(=O)NC 3C(F)CN(c2ncc(s2)C(=O)O)CC3)C; Cc1[nH]c( C(=O)N[C@@H]2CCN(C[C@@H]2F)c3sc(cn3)C(O) =O)c(Cl)c1Cl |
2-[(3S,4R)-4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid |
269 | 07O ZINC000098207775 |
0 | C12 H15 N O3 S | InChI=1S/C12H15NO3S/c1-8( 9-5-3-2-4-6-9)12(16)17-7- 10(13)11(14)15/h2-6,8,10H ,7,13H2,1H3,(H,14,15)/t8- ,10-/m0/s1; MKJXBQOLOVPPBW-WPRPVWTQSA-N |
C[CH](C(=O)SC[CH](N)C(O)=O)c1ccccc1; O=C (O)C(N)CSC(=O)C(c1ccccc1)C; C[C@@H](c1cc ccc1)C(=O)SC[C@@H](C(=O)O)N; C[C@H](C(=O )SC[C@H](N)C(O)=O)c1ccccc1; CC(c1ccccc1) C(=O)SCC(C(=O)O)N |
S-[(2S)-2-phenylpropanoyl]-L-cysteine |
270 | 07P ZINC000096095292 |
4 | C55 H107 N O8 | InChI=1S/C55H107NO8/c1-3- 5-7-9-11-13-14-15-16-17-1 8-19-20-21-22-23-24-25-26 -27-29-34-38-42-51(59)56- 48(45-63-55-54(62)53(61)5 2(60)50(44-57)64-55)49(58 )41-37-33-30-32-36-40-47- 43-46(47)39-35-31-28-12-1 0-8-6-4-2/h46-50,52-55,57 -58,60-62H,3-45H2,1-2H3,( H,56,59)/t46-,47-,48+,49- ,50-,52+,53+,54-,55+/m1/s 1; BCHXWZQXEKOXKQ-IYKQKVLOSA-N |
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[C H]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O) CCCCCCC[CH]2C[CH]2CCCCCCCCCC; CCCCCCCCCC CCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO )O)O)O)C(CCCCCCCC2CC2CCCCCCCCCC)O; CCCCC CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H] 1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H] (O)CCCCCCC[C@@H]2C[C@H]2CCCCCCCCCC; CCCC CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@ H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O) [C@@H](CCCCCCC[C@@H]2C[C@H]2CCCCCCCCCC)O ; O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)CCCCC CCC2CC2CCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCC CCC |
N-[(2S,3R)-10-[(1R,2R)-2-decylcyclopropyl]-1-(alpha-D-galactopyranosyloxy)-3-hydroxydecan-2-yl]hexacosanamide; SMC124 |
271 | 07Q CHEMBL3218282 ZINC000095920566 |
4 | C18 H18 N4 O2 S | InChI=1S/C18H18N4O2S/c1-1 2(14-4-3-5-15(10-14)24-2) 20-17(23)22-18-21-16(11-2 5-18)13-6-8-19-9-7-13/h3- 12H,1-2H3,(H2,20,21,22,23 )/t12-/m1/s1; PZUHTMLHMMXBQW-GFCCVEGCSA-N |
C[C@H](c1cccc(c1)OC)NC(=O)Nc2nc(cs2)c3cc ncc3; COc1cccc(c1)[C@@H](C)NC(=O)Nc2scc( n2)c3ccncc3; COc1cccc(c1)[CH](C)NC(=O)Nc 2scc(n2)c3ccncc3; CC(c1cccc(c1)OC)NC(=O) Nc2nc(cs2)c3ccncc3 |
1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea |
272 | 07R CHEMBL3218011 ZINC000072317687 |
2 | C16 H14 N4 O2 S | InChI=1S/C16H14N4O2S/c21- 13-3-1-2-11(8-13)9-18-15( 22)20-16-19-14(10-23-16)1 2-4-6-17-7-5-12/h1-8,10,2 1H,9H2,(H2,18,19,20,22); GDVRVPIXWXOKQO-UHFFFAOYSA-N |
c1cc(cc(c1)O)CNC(=O)Nc2nc(cs2)c3ccncc3; Oc1cccc(CNC(=O)Nc2scc(n2)c3ccncc3)c1 |
1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea |
273 | 07S CHEMBL2011328 ZINC000084602340 |
1 | C23 H27 N7 O2 S | InChI=1S/C23H27N7O2S/c31- 22(30-10-12-32-13-11-30)1 7-28-6-8-29(9-7-28)19-3-5 -25-21(14-19)27-23-26-16- 20(33-23)18-2-1-4-24-15-1 8/h1-5,14-16H,6-13,17H2,( H,25,26,27); QCBHCZCWZWNPGE-UHFFFAOYSA-N |
c1cc(cnc1)c2cnc(s2)Nc3cc(ccn3)N4CCN(CC4) CC(=O)N5CCOCC5; O=C(N1CCOCC1)CN5CCN(c2cc (ncc2)Nc3ncc(s3)c4cccnc4)CC5; O=C(CN1CCN (CC1)c2ccnc(Nc3sc(cn3)c4cccnc4)c2)N5CCOC C5 |
1-(morpholin-4-yl)-2-[4-(2-{[5-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}pyridin-4-yl)piperazin-1-yl]ethanone |
274 | 07T ZINC000036382859 |
4 | C17 H16 N4 O2 S2 | InChI=1S/C17H16N4O2S2/c1- 20-13-7-14(25(2)23)24-16( 13)12-8-19-21(17(22)15(12 )20)9-10-4-3-5-11(18)6-10 /h3-8H,9,18H2,1-2H3/t25-/ m1/s1; ZWKJWVSEDISQIS-RUZDIDTESA-N |
Cn1c2cc(sc2c3c1C(=O)N(N=C3)Cc4cccc(c4)N) S(=O)C; Cn1c2cc(sc2c3C=NN(Cc4cccc(N)c4)C (=O)c13)[S](C)=O; Cn1c2cc(sc2c3C=NN(Cc4c ccc(N)c4)C(=O)c13)[S@@](C)=O; Cn1c2cc(sc 2c3c1C(=O)N(N=C3)Cc4cccc(c4)N)[S@](=O)C; O=C1N(N=Cc3c1n(c2cc(sc23)S(=O)C)C)Cc4cc cc(N)c4 |
6-(3-aminobenzyl)-4-methyl-2-methylsulfinyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one |
275 | 07U CHEMBL2147538 ZINC000043200690 |
1 | C17 H19 N5 | InChI=1S/C17H19N5/c1-17(2 ,18)11-21-16-14-5-8-20-10 -13(14)9-15(22-16)12-3-6- 19-7-4-12/h3-10H,11,18H2, 1-2H3,(H,21,22); WNDOFCPEDZYDPL-UHFFFAOYSA-N |
n2cc1cc(nc(c1cc2)NCC(N)(C)C)c3ccncc3; CC (C)(CNc1c2ccncc2cc(n1)c3ccncc3)N; CC(C)( N)CNc1nc(cc2cnccc12)c3ccncc3 |
2-methyl-N~1~-[3-(pyridin-4-yl)-2,6-naphthyridin-1-yl]propane-1,2-diamine |
276 | 07V CHEMBL2229268 ZINC000014588455 |
4 | C10 H14 O | InChI=1S/C10H14O/c1-7(2)9 -5-4-8(3)10(11)6-9/h4,9H, 1,5-6H2,2-3H3/t9-/m1/s1; ULDHMXUKGWMISQ-SECBINFHSA-N |
CC(=C)[C@@H]1CC=C(C)C(=O)C1; CC1=CC[C@H] (CC1=O)C(=C)C; O=C1C(=CCC(C(=C)\C)C1)C; CC(=C)[CH]1CC=C(C)C(=O)C1; CC1=CCC(CC1=O )C(=C)C |
(5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one; R-carvone |
277 | 07Y | 1 | C11 H13 N O7 | InChI=1S/C11H13NO7/c13-5- 8-9(14)10(15)11(19-8)18-7 -3-1-6(2-4-7)12(16)17/h1- 4,8-11,13-15H,5H2/t8-,9-, 10+,11-/m0/s1; DUYYBTBDYZXISX-MMWGEVLESA-N |
OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH ](O)[CH]1O; OC[C@@H]1O[C@H](Oc2ccc(cc2)[ N+]([O-])=O)[C@H](O)[C@H]1O; c1cc(ccc1[N +](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@@H](O 2)CO)O)O; c1cc(ccc1[N+](=O)[O-])OC2C(C(C (O2)CO)O)O |
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-(4-nitrophenoxy)oxolane-3,4-diol |
278 | 07Z CHEMBL2377828 ZINC000095920776 |
1 | C16 H12 N4 O3 S | InChI=1S/C16H12N4O3S/c17- 14-13(12(21)10-2-1-7-18-8 -10)24-16(20-14)19-11-5-3 -9(4-6-11)15(22)23/h1-8H, 17H2,(H,19,20)(H,22,23); GCUAWHJDWUEGRV-UHFFFAOYSA-N |
O=C(O)c3ccc(Nc1nc(c(s1)C(=O)c2cccnc2)N)c c3; Nc1nc(Nc2ccc(cc2)C(O)=O)sc1C(=O)c3cc cnc3; c1cc(cnc1)C(=O)c2c(nc(s2)Nc3ccc(cc 3)C(=O)O)N |
4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzoic acid |
279 | 082 CHEMBL1947144 ZINC000035880684 |
2 | C26 H20 N4 O6 | InChI=1S/C26H20N4O6/c1-26 (23(31)27-24(32)35-26)16- 7-5-6-15(12-16)14-29-19-8 -3-4-9-20(19)30(25(29)33) 22-18-11-10-17(34-2)13-21 (18)36-28-22/h3-13H,14H2, 1-2H3,(H,27,31,32)/t26-/m 1/s1; FOYKYLQAKICGEN-AREMUKBSSA-N |
CC1(C(=O)NC(=O)O1)c2cccc(c2)CN3c4ccccc4N (C3=O)c5c6ccc(cc6on5)OC; O=C1NC(=O)OC1(c 2cccc(c2)CN6c3ccccc3N(c5noc4cc(OC)ccc45) C6=O)C; COc1ccc2c(onc2N3C(=O)N(Cc4cccc(c 4)[C]5(C)OC(=O)NC5=O)c6ccccc36)c1; COc1c cc2c(onc2N3C(=O)N(Cc4cccc(c4)[C@@]5(C)OC (=O)NC5=O)c6ccccc36)c1; C[C@]1(C(=O)NC(= O)O1)c2cccc(c2)CN3c4ccccc4N(C3=O)c5c6ccc (cc6on5)OC |
(5R)-5-(3-{[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl]methyl}phenyl)-5-methyl-1,3-oxazolidine-2,4-dione |
280 | 083 CHEMBL148401 ZINC000027554789 |
12 | C21 H18 N6 | InChI=1S/C21H18N6/c1-13-1 1-14(2)25-21(24-13)19(22) 27-20-16-8-4-3-7-15(16)12 -18(26-20)17-9-5-6-10-23- 17/h3-12H,1-2H3,(H2,22,26 ,27); YKSJLEVXPOMXPZ-UHFFFAOYSA-N |
Cc1cc(nc(n1)C(=Nc2c3ccccc3cc(n2)c4ccccn4 )N)C; Cc1cc(C)nc(n1)C(N)=Nc2nc(cc3ccccc2 3)c4ccccn4; n1c(cc(nc1C(=N/c4nc(c2ncccc2 )cc3c4cccc3)/N)C)C; Cc1cc(nc(n1)/C(=N/c2 c3ccccc3cc(n2)c4ccccn4)/N)C |
4,6-dimethyl-N'-(3-pyridin-2-ylisoquinolin-1-yl)pyrimidine-2-carboximidamide |
281 | 084 CHEMBL305178 DB01761 ZINC000021289776 |
1 | C28 H29 F3 N6 | InChI=1S/C28H29F3N6/c1-18 (19-7-4-3-5-8-19)34-27-33 -16-13-23(35-27)25-24(21- 9-6-10-22(17-21)28(29,30) 31)36-26(37(25)2)20-11-14 -32-15-12-20/h3-10,13,16- 18,20,32H,11-12,14-15H2,1 -2H3,(H,33,34,35)/t18-/m0 /s1; QICPQLFMWYQJGX-SFHVURJKSA-N |
FC(F)(F)c5cccc(c1nc(n(c1c2nc(ncc2)NC(c3c cccc3)C)C)C4CCNCC4)c5; C[CH](Nc1nccc(n1) c2n(C)c(nc2c3cccc(c3)C(F)(F)F)C4CCNCC4)c 5ccccc5; CC(c1ccccc1)Nc2nccc(n2)c3c(nc(n 3C)C4CCNCC4)c5cccc(c5)C(F)(F)F; C[C@H](N c1nccc(n1)c2n(C)c(nc2c3cccc(c3)C(F)(F)F) C4CCNCC4)c5ccccc5; C[C@@H](c1ccccc1)Nc2n ccc(n2)c3c(nc(n3C)C4CCNCC4)c5cccc(c5)C(F )(F)F |
4-[5-[2-(1-PHENYL-ETHYLAMINO)-PYRIMIDIN-4-YL]-1-METHYL-4-(3-TRIFLUOROMETHYLPHENYL)-1H-IMIDAZOL-2-YL]-PIPERIDINE |
282 | 085 CHEMBL440084 ZINC000000603769 |
1 | C22 H16 N4 O3 | InChI=1S/C22H16N4O3/c23-2 1(27)13-4-6-14(7-5-13)22- 25-19(20(26-22)16-3-1-2-1 0-24-16)15-8-9-17-18(11-1 5)29-12-28-17/h1-11H,12H2 ,(H2,23,27)(H,25,26); FHYUGAJXYORMHI-UHFFFAOYSA-N |
O=C(N)c1ccc(cc1)c5nc(c2ncccc2)c(c3ccc4OC Oc4c3)n5; c1ccnc(c1)c2c([nH]c(n2)c3ccc(c c3)C(=O)N)c4ccc5c(c4)OCO5; NC(=O)c1ccc(c c1)c2[nH]c(c3ccc4OCOc4c3)c(n2)c5ccccn5 |
4-[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-yl)-1H-imidazol-2-yl]benzamide; SB431542 |
283 | 087 CHEMBL1923431 ZINC000073170231 |
2 | C17 H18 Cl3 N5 O2 | InChI=1S/C17H18Cl3N5O2/c1 -8-13(19)14(20)15(22-8)17 (27)23-10-2-4-25(5-3-10)1 2-7-9(16(21)26)6-11(18)24 -12/h6-7,10,22H,2-5H2,1H3 ,(H2,21,26)(H,23,27); DDZQOAWVENUEIU-UHFFFAOYSA-N |
Cc1[nH]c(C(=O)NC2CCN(CC2)c3cc(cc(Cl)n3)C (N)=O)c(Cl)c1Cl; Clc1c(Cl)c(nc1C(=O)NC3C CN(c2nc(Cl)cc(C(=O)N)c2)CC3)C; Cc1c(c(c( [nH]1)C(=O)NC2CCN(CC2)c3cc(cc(n3)Cl)C(=O )N)Cl)Cl |
2-chloro-6-(4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}piperidin-1-yl)pyridine-4-carboxamide |
284 | 088 CHEMBL562086 ZINC000039289726 |
1 | C29 H24 Cl2 N2 O4 | InChI=1S/C29H24Cl2N2O4/c1 -17(2)28-22(27(32-37-28)2 6-23(30)7-4-8-24(26)31)16 -36-21-9-10-25-19(14-21)1 1-12-33(25)15-18-5-3-6-20 (13-18)29(34)35/h3-14,17H ,15-16H2,1-2H3,(H,34,35); FCSGTZIUJUNGAC-UHFFFAOYSA-N |
CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc4c( c3)ccn4Cc5cccc(c5)C(=O)O; CC(C)c1onc(c1C Oc2ccc3n(Cc4cccc(c4)C(O)=O)ccc3c2)c5c(Cl )cccc5Cl; O=C(O)c1cc(ccc1)Cn5ccc4cc(OCc3 c(onc3c2c(Cl)cccc2Cl)C(C)C)ccc45 |
3-[(5-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1H-indol-1-yl)methyl]benzoic acid |
285 | 08A CHEMBL4635041 |
2 | C29 H30 N4 O3 | InChI=1S/C29H30N4O3/c1-4- 33-26-11-10-24(19(3)28(26 )30-31-33)25(16-27(34)35) 21-14-18(2)23-12-13-32(17 -22(23)15-21)29(36)20-8-6 -5-7-9-20/h5-11,14-15,25H ,4,12-13,16-17H2,1-3H3,(H ,34,35)/t25-/m0/s1; QQOWDADZZIZEDA-VWLOTQADSA-N |
CCn1c2ccc(c(c2nn1)C)[C@@H](CC(=O)O)c3cc( c4c(c3)CN(CC4)C(=O)c5ccccc5)C; CCn1nnc2c (C)c(ccc12)[CH](CC(O)=O)c3cc(C)c4CCN(Cc4 c3)C(=O)c5ccccc5; CCn1nnc2c(C)c(ccc12)[C @@H](CC(O)=O)c3cc(C)c4CCN(Cc4c3)C(=O)c5c cccc5; n5c4c(C)c(C(CC(O)=O)c2cc1CN(CCc1c (c2)C)C(=O)c3ccccc3)ccc4n(CC)n5; CCn1c2c cc(c(c2nn1)C)C(CC(=O)O)c3cc(c4c(c3)CN(CC 4)C(=O)c5ccccc5)C |
(3S)-3-[2-(benzenecarbonyl)-5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid |
286 | 08B ZINC000098207776 |
2 | C16 H18 Br N5 O3 | InChI=1S/C16H18BrN5O3/c1- 10-12(17)9-13(19-10)16(23 )20-11-4-7-21(8-5-11)15-1 4(22(24)25)3-2-6-18-15/h2 -3,6,9,11,19H,4-5,7-8H2,1 H3,(H,20,23); AUXATGQLTJKTRN-UHFFFAOYSA-N |
Brc1cc(nc1C)C(=O)NC3CCN(c2ncccc2[N+]([O- ])=O)CC3; Cc1c(cc([nH]1)C(=O)NC2CCN(CC2) c3c(cccn3)[N+](=O)[O-])Br; Cc1[nH]c(cc1B r)C(=O)NC2CCN(CC2)c3ncccc3[N+]([O-])=O |
4-bromo-5-methyl-N-[1-(3-nitropyridin-2-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide |
287 | 08C CHEMBL336718 ZINC000018266194 |
2 | C15 H12 N2 O2 | InChI=1S/C15H12N2O2/c1-19 -11-8-6-10(7-9-11)14-16-1 3-5-3-2-4-12(13)15(18)17- 14/h2-9H,1H3,(H,16,17,18); HETSSARHFAGODR-UHFFFAOYSA-N |
COc1ccc(cc1)C2=Nc3ccccc3C(=O)N2; O=C2c3c cccc3N=C(c1ccc(OC)cc1)N2 |
2-(4-methoxyphenyl)-3,4-dihydroquinazolin-4-one |
288 | 08D CHEMBL443 DB01015 ZINC000000089763 |
11 | C10 H11 N3 O3 S | InChI=1S/C10H11N3O3S/c1-7 -6-10(12-16-7)13-17(14,15 )9-4-2-8(11)3-5-9/h2-6H,1 1H2,1H3,(H,12,13); JLKIGFTWXXRPMT-UHFFFAOYSA-N |
Cc1onc(N[S](=O)(=O)c2ccc(N)cc2)c1; Cc1cc (no1)NS(=O)(=O)c2ccc(cc2)N; O=S(=O)(Nc1n oc(c1)C)c2ccc(N)cc2 |
Sulfamethoxazole; 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide; SMX; SMZ |
289 | 08E CHEMBL1821949 ZINC000072177690 |
2 | C20 H15 Cl N4 O3 | InChI=1S/C20H15ClN4O3/c21 -12-3-4-15-14(9-12)17(13- 2-1-6-24-19(13)26)18(20(2 7)28)25(15)10-11-5-7-23-1 6(22)8-11/h1-9H,10H2,(H2, 22,23)(H,24,26)(H,27,28); XPHRQEMVNFKEIN-UHFFFAOYSA-N |
Nc1cc(Cn2c3ccc(Cl)cc3c(C4=CC=CNC4=O)c2C( O)=O)ccn1; c1cc2c(cc1Cl)c(c(n2Cc3ccnc(c3 )N)C(=O)O)C4=CC=CNC4=O; O=C4NC=CC=C4c2c1 cc(Cl)ccc1n(c2C(=O)O)Cc3ccnc(N)c3 |
1-[(2-aminopyridin-4-yl)methyl]-5-chloro-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid |
290 | 08F CHEMBL1934923 ZINC000082164935 |
2 | C27 H23 Cl N6 O6 S2 | InChI=1S/C27H23ClN6O6S2/c 1-41(37,38)32-18-4-2-5-19 (14-18)42(39,40)33-27(36) 25-24(20-6-3-10-31-26(20) 35)21-13-17(28)7-8-22(21) 34(25)15-16-9-11-30-23(29 )12-16/h2-14,32H,15H2,1H3 ,(H2,29,30)(H,31,35)(H,33 ,36); CDTLONANIBXQJQ-UHFFFAOYSA-N |
CS(=O)(=O)Nc1cccc(c1)S(=O)(=O)NC(=O)c2c( c3cc(ccc3n2Cc4ccnc(c4)N)Cl)C5=CC=CNC5=O; O=S(=O)(Nc1cc(ccc1)S(=O)(=O)NC(=O)c3c(c 2cc(Cl)ccc2n3Cc4ccnc(N)c4)C5=CC=CNC5=O)C ; C[S](=O)(=O)Nc1cccc(c1)[S](=O)(=O)NC(= O)c2n(Cc3ccnc(N)c3)c4ccc(Cl)cc4c2C5=CC=C NC5=O |
1-[(2-aminopyridin-4-yl)methyl]-5-chloro-N-({3-[(methylsulfonyl)amino]phenyl}sulfonyl)-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxamide |
291 | 08G | 1 | C16 H17 N5 O2 | InChI=1S/C16H17N5O2/c1-10 (11-5-3-2-4-6-11)18-16(23 )20-15-7-13-12(8-17-21-13 )14(9-22)19-15/h2-8,10,22 H,9H2,1H3,(H,17,21)(H2,18 ,19,20,23)/t10-/m0/s1; RAXZSEGXMBWYQK-JTQLQIEISA-N |
C[C@H](NC(=O)Nc1cc2[nH]ncc2c(CO)n1)c3ccc cc3; CC(c1ccccc1)NC(=O)Nc2cc3c(cn[nH]3)c (n2)CO; C[C@@H](c1ccccc1)NC(=O)Nc2cc3c(c n[nH]3)c(n2)CO; C[CH](NC(=O)Nc1cc2[nH]nc c2c(CO)n1)c3ccccc3 |
1-[4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-phenylethyl]urea |
292 | 08H CHEMBL661 DB00404 ZINC000000000903 |
3 | C17 H13 Cl N4 | InChI=1S/C17H13ClN4/c1-11 -20-21-16-10-19-17(12-5-3 -2-4-6-12)14-9-13(18)7-8- 15(14)22(11)16/h2-9H,10H2 ,1H3; VREFGVBLTWBCJP-UHFFFAOYSA-N |
Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4)Cl; C lc2cc1C(=NCc3nnc(n3c1cc2)C)c4ccccc4; Cc1 nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4n12 |
8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine; ALPRAZOLAM |
293 | 08I | 4 | C55 H66 N4 O6 | InChI=1S/C55H66N4O6/c1-13 -39-34(7)41-29-46-48(38(1 1)60)36(9)43(57-46)27-42- 35(8)40(52(58-42)50-51(55 (63)64-12)54(62)49-37(10) 44(59-53(49)50)28-45(39)5 6-41)23-24-47(61)65-26-25 -33(6)22-16-21-32(5)20-15 -19-31(4)18-14-17-30(2)3/ h17,19,21,25,27-29,51,56, 58H,13-16,18,20,22-24,26H 2,1-12H3/b31-19+,32-21+,3 3-25+,41-29-,42-27-,43-27 -,44-28-,45-28-,46-29-,52 -50-/t51-/m1/s1; HZSDVJXREXKBMW-FAWFAMGLSA-N |
CCc1c(c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c\5 /c6n/c(c\c1[nH]2)/C(=C6C(=O)[C@@H]5C(=O) OC)C)CCC(=O)OC/C=C(\C)/CC/C=C(\C)/CC/C=C (\C)/CCC=C(C)C)C)C(=C3C(=O)C)C)C; CCc1c( C)c2[nH]c1cc3nc4c([CH](C(=O)OC)C(=O)c4c3 C)c5[nH]c(cc6nc(c2)c(C(C)=O)c6C)c(C)c5CC C(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C; CCc1c(c2cc3nc(cc4c(c(c([nH]4)c5c6nc(cc1[ nH]2)C(=C6C(=O)C5C(=O)OC)C)CCC(=O)OCC=C( C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)C(=C3C(=O) C)C)C; CCc1c(C)c2[nH]c1cc3nc4c([C@@H](C( =O)OC)C(=O)c4c3C)c5[nH]c(cc6nc(c2)c(C(C) =O)c6C)c(C)c5CCC(=O)OC\C=C(/C)CC\C=C(C)\ CC\C=C(/C)CCC=C(C)C |
Trans-Geranyl BACTERIOPHEOPHYTIN A |
294 | 08J CHEMBL655 DB00683 ZINC000095626706 |
7 | C18 H13 Cl F N3 | InChI=1S/C18H13ClFN3/c1-1 1-21-9-13-10-22-18(14-4-2 -3-5-16(14)20)15-8-12(19) 6-7-17(15)23(11)13/h2-9H, 10H2,1H3; DDLIGBOFAVUZHB-UHFFFAOYSA-N |
Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12; F c4ccccc4C2=NCc1cnc(n1c3c2cc(Cl)cc3)C; Cc 1ncc2n1-c3ccc(cc3C(=NC2)c4ccccc4F)Cl |
8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine; Midazolam |
295 | 08K CHEMBL1958337 ZINC000060085058 |
1 | C17 H14 Cl N5 | InChI=1S/C17H14ClN5/c1-11 -19-20-17-22(2)21-16(12-6 -4-3-5-7-12)14-10-13(18)8 -9-15(14)23(11)17/h3-10H, 1-2H3; UYIVCPRWMLOCSB-UHFFFAOYSA-N |
Clc3ccc2n1c(nnc1C)N(N=C(c2c3)c4ccccc4)C; Cc1nnc2n1-c3ccc(cc3C(=NN2C)c4ccccc4)Cl; CN1N=C(c2ccccc2)c3cc(Cl)ccc3n4c(C)nnc14 |
8-chloro-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine |
296 | 08L CHEMBL4465847 ZINC000098207777 |
0 | C36 H46 N8 O8 | InChI=1S/C36H46N8O8/c45-3 0-13-14-31(46)42-27(20-23 -8-3-1-4-9-23)34(49)44-28 (21-24-10-5-2-6-11-24)35( 50)43-25(32(47)40-17-15-2 6(41-30)36(51)52)12-7-16- 39-33(48)29-22-37-18-19-3 8-29/h2,5-6,10-11,13-14,1 8-19,22-23,25-28H,1,3-4,7 -9,12,15-17,20-21H2,(H,39 ,48)(H,40,47)(H,41,45)(H, 42,46)(H,43,50)(H,44,49)( H,51,52)/b14-13-/t25-,26- ,27-,28-/m0/s1; LHFIQSGZMYMEJJ-SCQOSXKUSA-N |
O=C(O)C1NC(=O)C=CC(=O)NC(C(=O)NC(C(=O)NC (C(=O)NCC1)CCCNC(=O)c2nccnc2)Cc3ccccc3)C C4CCCCC4; c1ccc(cc1)CC2C(=O)NC(C(=O)NCCC (NC(=O)C=CC(=O)NC(C(=O)N2)CC3CCCCC3)C(=O )O)CCCNC(=O)c4cnccn4; OC(=O)[CH]1CCNC(=O )[CH](CCCNC(=O)c2cnccn2)NC(=O)[CH](Cc3cc ccc3)NC(=O)[CH](CC4CCCCC4)NC(=O)C=CC(=O) N1; OC(=O)[C@@H]1CCNC(=O)[C@H](CCCNC(=O) c2cnccn2)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@ H](CC4CCCCC4)NC(=O)\C=C/C(=O)N1; c1ccc(c c1)C[C@H]2C(=O)N[C@H](C(=O)NCC[C@H](NC(= O)C=CC(=O)N[C@H](C(=O)N2)CC3CCCCC3)C(=O) O)CCCNC(=O)c4cnccn4 |
(2S,5S,8S,13S,16Z)-5-benzyl-2-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxylic acid |
297 | 08M ZINC000002567637 |
0 | C10 H14 N4 O3 | InChI=1S/C10H14N4O3/c11-7 (10(16)17)2-1-3-14-9(15)8 -6-12-4-5-13-8/h4-7H,1-3, 11H2,(H,14,15)(H,16,17)/t 7-/m0/s1; GJGIGJGNECGMMN-ZETCQYMHSA-N |
c1cnc(cn1)C(=O)NCCCC(C(=O)O)N; N[CH](CCC NC(=O)c1cnccn1)C(O)=O; O=C(NCCCC(C(=O)O) N)c1nccnc1; c1cnc(cn1)C(=O)NCCC[C@@H](C( =O)O)N; N[C@@H](CCCNC(=O)c1cnccn1)C(O)=O |
N~5~-(pyrazin-2-ylcarbonyl)-L-ornithine |
298 | 08N CHEMBL364713 DB06174 ZINC000019418974 |
5 | C22 H23 N O7 | InChI=1S/C22H23NO7/c1-23- 8-7-11-9-14-20(29-10-28-1 4)21(27-4)15(11)17(23)18- 12-5-6-13(25-2)19(26-3)16 (12)22(24)30-18/h5-6,9,17 -18H,7-8,10H2,1-4H3/t17-, 18+/m1/s1; AKNNEGZIBPJZJG-MSOLQXFVSA-N |
CN1CCc2cc3c(c(c2C1C4c5ccc(c(c5C(=O)O4)OC )OC)OC)OCO3; CN1CCc2cc3c(c(c2[C@@H]1[C@@ H]4c5ccc(c(c5C(=O)O4)OC)OC)OC)OCO3; COc1 ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc 5OCOc5c(OC)c34; COc1c2OCOc2cc2CCN(C)C(C3 OC(=O)c4c(OC)c(ccc43)OC)c12; COc1ccc2[CH ](OC(=O)c2c1OC)[CH]3N(C)CCc4cc5OCOc5c(OC )c34 |
noscapine; (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-benzofuran-1(3H)-one |
299 | 08O CHEMBL1173380 ZINC000008220981 |
1 | C22 H42 O2 | InChI=1S/C22H42O2/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-16-17-18-19-20-21-22 (23)24/h9-10H,2-8,11-21H2 ,1H3,(H,23,24)/b10-9-; DPUOLQHDNGRHBS-KTKRTIGZSA-N |
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O; CCCCCCCC C=CCCCCCCCCCCCC(O)=O; CCCCCCCC\C=C/CCCCC CCCCCCC(O)=O; CCCCCCCCC=CCCCCCCCCCCCC(=O )O |
(Z)-docos-13-enoic acid |
300 | 08P CHEMBL2030868 ZINC000084758366 |
2 | C5 H7 N O5 S | InChI=1S/C5H7NO5S/c7-3(5( 10)11)6-2(1-12)4(8)9/h2,1 2H,1H2,(H,6,7)(H,8,9)(H,1 0,11)/t2-/m1/s1; JOFZGZRXVKSFKN-UWTATZPHSA-N |
C([C@H](C(=O)O)NC(=O)C(=O)O)S; OC(=O)[CH ](CS)NC(=O)C(O)=O; OC(=O)[C@@H](CS)NC(=O )C(O)=O; O=C(C(=O)O)NC(C(=O)O)CS; C(C(C( =O)O)NC(=O)C(=O)O)S |
N-(carboxycarbonyl)-D-cysteine; N-oxalyl-D-cysteine |
301 | 08Q ZINC000098207779 |
0 | C12 H20 N3 O7 P S | InChI=1S/C12H20N3O7PS/c1- 7-5-15(12(18)14-11(7)17)1 0-4-8(16)9(22-10)6-21-23( 19,20)13-2-3-24/h5,8-10,1 6,24H,2-4,6H2,1H3,(H2,13, 19,20)(H,14,17,18)/t8-,9+ ,10-/m0/s1; NNHLQGCWACQGSN-AEJSXWLSSA-N |
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(NCCS )O)O; CC1=CN([CH]2C[CH](O)[CH](CO[P](O)( =O)NCCS)O2)C(=O)NC1=O; CC1=CN([C@@H]2C[C @H](O)[C@@H](CO[P](O)(=O)NCCS)O2)C(=O)NC 1=O; CC1=CN(C(=O)NC1=O)[C@@H]2C[C@@H]([C @H](O2)COP(=O)(NCCS)O)O; O=P(O)(OCC2OC(N 1C(=O)NC(=O)C(=C1)C)CC2O)NCCS |
5'-O-{(S)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thymidine |
302 | 08R CHEMBL1956739 ZINC000073309992 |
2 | C21 H30 N4 O2 | InChI=1S/C21H30N4O2/c1-15 -9-18(25-21(22)10-15)11-1 7-13-24-14-20(17)27-8-7-2 3-12-16-5-3-4-6-19(16)26- 2/h3-6,9-10,17,20,23-24H, 7-8,11-14H2,1-2H3,(H2,22, 25)/t17-,20+/m0/s1; CNZPKQOAIMARQF-FXAWDEMLSA-N |
Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OCCNCc3ccc cc3OC; O(CCNCc1ccccc1OC)C2C(CNC2)Cc3nc(N )cc(c3)C; Cc1cc(nc(c1)N)CC2CNCC2OCCNCc3c cccc3OC; COc1ccccc1CNCCO[CH]2CNC[CH]2Cc3 cc(C)cc(N)n3; COc1ccccc1CNCCO[C@@H]2CNC[ C@@H]2Cc3cc(C)cc(N)n3 |
6-{[(3S,4S)-4-{2-[(2-methoxybenzyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
303 | 08S ZINC000064746605 |
2 | C22 H20 Cl F N4 O3 S3 | InChI=1S/C22H20ClFN4O3S3/ c1-12(2)21-26-27-22(33-21 )28-34(30,31)15-6-3-13(4- 7-15)9-10-25-20(29)19-18( 23)16-8-5-14(24)11-17(16) 32-19/h3-8,11-12H,9-10H2, 1-2H3,(H,25,29)(H,27,28); XDXFUKUYVISSEI-UHFFFAOYSA-N |
CC(C)c1nnc(s1)NS(=O)(=O)c2ccc(cc2)CCNC(= O)c3c(c4ccc(cc4s3)F)Cl; CC(C)c1sc(N[S](= O)(=O)c2ccc(CCNC(=O)c3sc4cc(F)ccc4c3Cl)c c2)nn1 |
3-CHLORO-6-FLUORO-N-[2-[4-[(5-PROPAN-2-YL-1,3,4-THIADIAZOL-2-YL)SULFAMOYL]PHENYL]ETHYL]-1-BENZOTHIOPHENE-2-CARBOXAMIDE |
304 | 08T | 164 | C10 H14 Be F3 N5 O10 P2 | InChI=1S/C10H15N5O10P2.Be .3FH/c11-8-5-9(13-2-12-8) 15(3-14-5)10-7(17)6(16)4( 24-10)1-23-27(21,22)25-26 (18,19)20;;;;/h2-4,6-7,10 ,16-17H,1H2,(H,21,22)(H2, 11,12,13)(H2,18,19,20);;3 *1H/q;+4;;;/p-4/t4-,6-,7- ,10-;;;;/m1..../s1; WOGYHYSOODLXII-KWIZKVQNSA-J |
[Be](OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C @H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)(F)(F)F ; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O) (=O)O[P](O)(=O)O[Be](F)(F)F)[C@@H](O)[C@ H]3O; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O )(=O)O[P](O)(=O)O[Be](F)(F)F)[CH](O)[CH] 3O; [Be](OP(=O)(O)OP(=O)(O)OCC1C(C(C(O1) n2cnc3c2ncnc3N)O)O)(F)(F)F |
[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-tris(fluoranyl)beryllium |
305 | 08U CHEMBL5205460 |
1 | C7 H12 Br N O5 | InChI=1S/C7H12BrNO5/c8-1- 4(11)9-7-6(13)5(12)3(2-10 )14-7/h3,5-7,10,12-13H,1- 2H2,(H,9,11)/t3-,5-,6+,7- /m0/s1; VXNDJHIRTVJHQB-OIADKPKDSA-N |
OC[C@@H]1O[C@H](NC(=O)CBr)[C@H](O)[C@H]1 O; C([C@H]1[C@@H]([C@H]([C@H](O1)NC(=O)C Br)O)O)O; OC[CH]1O[CH](NC(=O)CBr)[CH](O) [CH]1O; C(C1C(C(C(O1)NC(=O)CBr)O)O)O |
2-bromanyl-N-[(2S,3R,4R,5S)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]ethanamide |
306 | 08V CHEMBL228082 ZINC000000607911 |
4 | C21 H25 N O4 | InChI=1S/C21H25NO4/c1-22- 7-6-12-9-18(25-4)21(26-5) 20-14-11-17(24-3)16(23-2) 10-13(14)8-15(22)19(12)20 /h9-11,15H,6-8H2,1-5H3/t1 5-/m0/s1; RUZIUYOSRDWYQF-HNNXBMFYSA-N |
CN1CCc2cc(c(c-3c2[C@@H]1Cc4c3cc(c(c4)OC) OC)OC)OC; COc1cc2C[C@@H]3N(C)CCc4cc(OC)c (OC)c(c2cc1OC)c34; CN1CCc2cc(c(c-3c2C1Cc 4c3cc(c(c4)OC)OC)OC)OC; COc1cc2C[CH]3N(C )CCc4cc(OC)c(OC)c(c2cc1OC)c34; COc1cc2c( CC3c4c(CCN3C)cc(OC)c(OC)c24)cc1OC |
glaucine; (6aS,11aM)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline |
307 | 08W CHEMBL1940324 ZINC000073221748 |
1 | C15 H13 F3 N6 O5 S | InChI=1S/C15H13F3N6O5S/c1 -19-12(25)10-5-23(6-20-10 )11-3-7-9(4-8(11)15(16,17 )18)21-14(27)24(13(7)26)2 2-30(2,28)29/h3-6,22H,1-2 H3,(H,19,25)(H,21,27); HFRCANFHOYZAQE-UHFFFAOYSA-N |
CNC(=O)c1cn(cn1)c2cc3c(cc2C(F)(F)F)NC(=O )N(C3=O)NS(=O)(=O)C; O=C(NC)c3ncn(c2c(cc 1c(C(=O)N(C(=O)N1)NS(=O)(=O)C)c2)C(F)(F) F)c3; CNC(=O)c1cn(cn1)c2cc3c(NC(=O)N(N[S ](C)(=O)=O)C3=O)cc2C(F)(F)F |
N-methyl-1-{3-[(methylsulfonyl)amino]-2,4-dioxo-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinazolin-6-yl}-1H-imidazole-4-carboxamide |
308 | 08X ZINC000098207781 |
0 | C38 H49 N9 O7 | InChI=1S/C38H49N9O7/c39-3 4(50)27-18-20-43-35(51)28 (15-8-19-42-36(52)31-24-4 0-21-22-41-31)46-38(54)30 (23-26-11-5-2-6-12-26)47- 37(53)29(45-33(49)17-16-3 2(48)44-27)14-7-13-25-9-3 -1-4-10-25/h1,3-4,7,9-10, 13,16-17,21-22,24,26-30H, 2,5-6,8,11-12,14-15,18-20 ,23H2,(H2,39,50)(H,42,52) (H,43,51)(H,44,48)(H,45,4 9)(H,46,54)(H,47,53)/b13- 7+,17-16-/t27-,28-,29-,30 -/m0/s1; WWKVFSPICQNZHM-ILFUNVDESA-N |
NC(=O)[CH]1CCNC(=O)[CH](CCCNC(=O)c2cnccn 2)NC(=O)[CH](CC3CCCCC3)NC(=O)[CH](CC=Cc4 ccccc4)NC(=O)C=CC(=O)N1; NC(=O)[C@@H]1CC NC(=O)[C@H](CCCNC(=O)c2cnccn2)NC(=O)[C@H ](CC3CCCCC3)NC(=O)[C@H](C\C=C\c4ccccc4)N C(=O)\C=C/C(=O)N1; c1ccc(cc1)C=CC[C@H]2C (=O)N[C@H](C(=O)N[C@H](C(=O)NCC[C@H](NC( =O)/C=C\C(=O)N2)C(=O)N)CCCNC(=O)c3cnccn3 )CC4CCCCC4; c1ccc(cc1)C=CCC2C(=O)NC(C(=O )NC(C(=O)NCCC(NC(=O)C=CC(=O)N2)C(=O)N)CC CNC(=O)c3cnccn3)CC4CCCCC4; O=C1NC(C(=O)N C(C(=O)NCCC(C(=O)N)NC(=O)C=CC(=O)NC1C\C= C\c2ccccc2)CCCNC(=O)c3nccnc3)CC4CCCCC4 |
(2S,5S,8S,13S,16Z)-5-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-2-(3-phenylprop-2-en-1-yl)-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxamide |
309 | 08Y CHEMBL493 DB01200 ZINC000053683151 |
4 | C32 H40 Br N5 O5 | InChI=1S/C32H40BrN5O5/c1- 16(2)12-24-29(40)37-11-7- 10-25(37)32(42)38(24)30(4 1)31(43-32,17(3)4)35-28(3 9)18-13-20-19-8-6-9-22-26 (19)21(27(33)34-22)14-23( 20)36(5)15-18/h6,8-9,13,1 6-18,23-25,34,42H,7,10-12 ,14-15H2,1-5H3,(H,35,39)/ t18-,23-,24+,25+,31-,32+/ m1/s1; OZVBMTJYIDMWIL-AYFBDAFISA-N |
CC(C)C[CH]1N2C(=O)[C](NC(=O)[CH]3CN(C)[C H]4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(O[C]2(O )[CH]7CCCN7C1=O)C(C)C; Brc7nc6cccc5C4=CC (C(=O)NC1(OC3(O)N(C1=O)C(C(=O)N2CCCC23)C C(C)C)C(C)C)CN(C)C4Cc7c56; CC(C)C[C@@H]1 N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c (Br)[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@ H]7CCCN7C1=O)C(C)C; CC(C)CC1C(=O)N2CCCC2 C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5Cc6c7 c(cccc7[nH]c6Br)C5=C4)C)O; CC(C)C[C@H]1C (=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C )C)NC(=O)[C@H]4CN([C@@H]5Cc6c7c(cccc7[nH ]c6Br)C5=C4)C)O |
bromoergocryptine; bromocriptine |
310 | 08Z CHEMBL2377865 ZINC000095920775 |
1 | C16 H13 N5 O2 S | InChI=1S/C16H13N5O2S/c17- 14-13(12(22)10-2-1-7-19-8 -10)24-16(21-14)20-11-5-3 -9(4-6-11)15(18)23/h1-8H, 17H2,(H2,18,23)(H,20,21); LWEUMOYBSFDLPX-UHFFFAOYSA-N |
O=C(N)c3ccc(Nc1nc(c(s1)C(=O)c2cccnc2)N)c c3; c1cc(cnc1)C(=O)c2c(nc(s2)Nc3ccc(cc3) C(=O)N)N; NC(=O)c1ccc(Nc2sc(c(N)n2)C(=O) c3cccnc3)cc1 |
4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzamide |
311 | 090 ZINC000016052697 |
4 | C18 H16 N5 O3 | InChI=1S/C18H15N5O3/c1-25 -13-6-5-12-14(15(13)26-2) 21-18(23-9-8-20-16(12)23) 22-17(24)11-4-3-7-19-10-1 1/h3-10H,1-2H3,(H,20,21,2 2,24)/p+1; GLZPAFCYKOIQQZ-UHFFFAOYSA-O |
COc1ccc2c3[nH]cc[n+]3c(NC(=O)c4cccnc4)nc 2c1OC; COc1ccc2c(c1OC)nc([n+]3c2[nH]cc3) NC(=O)c4cccnc4; O=C(c1cccnc1)Nc3nc2c(OC) c(OC)ccc2c4[n+]3ccn4 |
N-(2,3-DIHYDRO-7,8-DIMETHOXYIMIDAZO[1,2-C] QUINAZOLIN-5-YL)NICOTINAMIDE; N-(7,8-DIMETHOXY-1,8-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-5-YL)NICOTINAMIDE; PIK-90 |
312 | 091 CHEMBL2181988 ZINC000095577096 |
1 | C11 H12 N2 O | InChI=1S/C11H12N2O/c14-10 -11(5-6-12-7-11)8-3-1-2-4 -9(8)13-10/h1-4,12H,5-7H2 ,(H,13,14)/t11-/m1/s1; FQSHLSLQUHZOMV-LLVKDONJSA-N |
c1ccc2c(c1)C3(CCNC3)C(=O)N2; c1ccc2c(c1) [C@]3(CCNC3)C(=O)N2; O=C1Nc2ccccc2[C@]13 CCNC3; O=C2Nc1c(cccc1)C23CCNC3; O=C1Nc2c cccc2[C]13CCNC3 |
(3S)-spiro[indole-3,3'-pyrrolidin]-2(1H)-one |
313 | 092 CHEMBL2181997 ZINC000095580315 |
1 | C13 H14 N2 O3 | InChI=1S/C13H14N2O3/c1-18 -11(16)10-6-13(7-14-10)8- 4-2-3-5-9(8)15-12(13)17/h 2-5,10,14H,6-7H2,1H3,(H,1 5,17)/t10-,13-/m1/s1; WBRZAMFFUKWSQR-ZWNOBZJWSA-N |
COC(=O)[CH]1C[C]2(CN1)C(=O)Nc3ccccc23; O =C(OC)C3NCC1(c2c(NC1=O)cccc2)C3; COC(=O) C1CC2(CN1)c3ccccc3NC2=O; COC(=O)[C@H]1C[ C@@]2(CN1)c3ccccc3NC2=O; COC(=O)[C@H]1C[ C@]2(CN1)C(=O)Nc3ccccc23 |
methyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate |
314 | 093 CHEMBL1229535 DB06836 ZINC000003817546 |
18 | C14 H16 Cl N3 O4 S2 | InChI=1S/C14H16ClN3O4S2/c 1-8-13(23-14(17-8)18-9(2) 20)10-3-4-11(15)12(7-10)2 4(21,22)16-5-6-19/h3-4,7, 16,19H,5-6H2,1-2H3,(H,17, 18,20); JFVNFXCESCXMBC-UHFFFAOYSA-N |
O=C(\N=C1/SC(=C(N1)C)c2ccc(Cl)c(c2)S(=O) (=O)NCCO)C; CC1=C(SC(=NC(=O)C)N1)c2ccc(c (c2)S(=O)(=O)NCCO)Cl; CC(=O)N=C1NC(=C(S1 )c2ccc(Cl)c(c2)[S](=O)(=O)NCCO)C |
N-(5-(4-CHLORO-3-(2-HYDROXY-ETHYLSULFAMOYL)- PHENYLTHIAZOLE-2-YL)-ACETAMIDE; PIK-93; N-[(2Z)-5-(4-CHLORO-3-{[(2-HYDROXYETHYL)AMINO]SULFONYL}PHENYL)-4-METHYL-1,3-THIAZOL-2(3H)-YLIDENE]ACETAMIDE |
315 | 094 ZINC000014958140 |
1 | C24 H18 Cl2 F2 N4 O S | InChI=1S/C24H18Cl2F2N4OS/ c25-16-2-1-3-17(26)22(16) 32-20-11-15(13-6-8-29-9-7 -13)23(31-19(20)12-30-24( 32)33)34-21-5-4-14(27)10- 18(21)28/h1-6,10-11,29H,7 -9,12H2,(H,30,33); PZUXNWPJBLCJKB-UHFFFAOYSA-N |
Fc1ccc(Sc2nc3CNC(=O)N(c3cc2C4=CCNCC4)c5c (Cl)cccc5Cl)c(F)c1; Clc1cccc(Cl)c1N3c2cc (c(nc2CNC3=O)Sc4ccc(F)cc4F)C5=CCNCC5; c1 cc(c(c(c1)Cl)N2c3cc(c(nc3CNC2=O)Sc4ccc(c c4F)F)C5=CCNCC5)Cl |
1-(2,6-DICHLOROPHENYL)-6-[(2,4-DIFLUOROPHENYL)SULFANYL]-7-(1,2,3,6-TETRAHYDRO-4-PYRIDINYL)-3,4-DIHYDROPYRIDO[3,2-D]PYRIMIDIN-2(1H)-ONE |
316 | 095 CHEMBL2181998 ZINC000095577682 |
1 | C17 H20 N2 O4 | InChI=1S/C17H20N2O4/c20-1 5(23-11-5-7-22-8-6-11)14- 9-17(10-18-14)12-3-1-2-4- 13(12)19-16(17)21/h1-4,11 ,14,18H,5-10H2,(H,19,21)/ t14-,17-/m1/s1; HIOAPSYSJQPIRC-RHSMWYFYSA-N |
c1ccc2c(c1)C3(CC(NC3)C(=O)OC4CCOCC4)C(=O )N2; c1ccc2c(c1)[C@]3(C[C@@H](NC3)C(=O)O C4CCOCC4)C(=O)N2; O=C(OC1CCOCC1)[CH]2C[C ]3(CN2)C(=O)Nc4ccccc34; O=C(OC1CCOCC1)[C @H]2C[C@]3(CN2)C(=O)Nc4ccccc34; O=C(OC1C COCC1)C4NCC3(c2ccccc2NC3=O)C4 |
tetrahydro-2H-pyran-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate |
317 | 096 ZINC000039309890 |
2 | C23 H30 N4 O3 S | InChI=1S/C23H30N4O3S/c1-2 5-9-11-26(12-10-25)8-4-5- 17-13-20(28)21(30-2)14-19 (17)23-27(22(29)16-31-23) 18-6-3-7-24-15-18/h3,6-7, 13-15,23,28H,4-5,8-12,16H 2,1-2H3/t23-/m1/s1; XIVRJFPRMXOMLE-HSZRJFAPSA-N |
COc1cc([C@H]2SCC(=O)N2c3cccnc3)c(CCCN4CC N(C)CC4)cc1O; O=C2N(c1cnccc1)C(SC2)c3cc( OC)c(O)cc3CCCN4CCN(C)CC4; COc1cc([CH]2SC C(=O)N2c3cccnc3)c(CCCN4CCN(C)CC4)cc1O; C N1CCN(CC1)CCCc2cc(c(cc2[C@@H]3N(C(=O)CS3 )c4cccnc4)OC)O; CN1CCN(CC1)CCCc2cc(c(cc2 C3N(C(=O)CS3)c4cccnc4)OC)O |
(2R)-2-{4-hydroxy-5-methoxy-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl}-3-pyridin-3-yl-1,3-thiazolidin-4-one |
318 | 097 CHEMBL279785 DB00786 ZINC000001544157 |
5 | C15 H29 N3 O5 | InChI=1S/C15H29N3O5/c1-8( 2)7-9(10(19)13(21)18-23)1 2(20)17-11(14(22)16-6)15( 3,4)5/h8-11,19,23H,7H2,1- 6H3,(H,16,22)(H,17,20)(H, 18,21)/t9-,10+,11-/m1/s1; OCSMOTCMPXTDND-OUAUKWLOSA-N |
CC(C)CC(C(C(=O)NO)O)C(=O)NC(C(=O)NC)C(C) (C)C; CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[ C@H](O)C(=O)NO)C(C)(C)C; CNC(=O)[CH](NC( =O)[CH](CC(C)C)[CH](O)C(=O)NO)C(C)(C)C; CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@H] (C(=O)NC)C(C)(C)C |
(2S,3R)-N~4~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide; MARIMASTAT |
319 | 098 CHEMBL24398 ZINC000052957190 |
2 | C24 H29 N3 O5 | InChI=1S/C24H29N3O5/c28-1 7-6-3-4-15(10-17)11-19(22 (24(31)27-32)25-13-14-8-9 -14)23(30)26-21-18-7-2-1- 5-16(18)12-20(21)29/h1-7, 10,14,19-22,25,28-29,32H, 8-9,11-13H2,(H,26,30)(H,2 7,31)/t19-,20-,21+,22+/m1 /s1; UACUZULRKJKTHE-CZYKHXBRSA-N |
ONC(=O)[C@@H](NCC1CC1)[C@@H](Cc2cccc(O)c 2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34; c1ccc 2c(c1)C[C@H]([C@H]2NC(=O)[C@H](Cc3cccc(c 3)O)[C@@H](C(=O)NO)NCC4CC4)O; O=C(NO)C(N CC1CC1)C(C(=O)NC3c2ccccc2CC3O)Cc4cccc(O) c4; c1ccc2c(c1)CC(C2NC(=O)C(Cc3cccc(c3)O )C(C(=O)NO)NCC4CC4)O; ONC(=O)[CH](NCC1CC 1)[CH](Cc2cccc(O)c2)C(=O)N[CH]3[CH](O)Cc 4ccccc34 |
(3R)-N~2~-(cyclopropylmethyl)-N~1~-hydroxy-3-(3-hydroxybenzyl)-N~4~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-L-aspartamide |
320 | 099 CHEMBL8943 DB06837 ZINC000013436282 |
2 | C20 H22 N2 O5 | InChI=1S/C20H22N2O5/c23-1 5-6-3-4-12(9-15)8-14(11-1 8(25)22-27)20(26)21-19-16 -7-2-1-5-13(16)10-17(19)2 4/h1-7,9,14,17,19,23-24,2 7H,8,10-11H2,(H,21,26)(H, 22,25)/t14-,17-,19+/m1/s1; VXDKQRWTOJFQKH-BJZITVGISA-N |
c1ccc2c(c1)C[C@H]([C@H]2NC(=O)[C@H](Cc3c ccc(c3)O)CC(=O)NO)O; ONC(=O)C[C@@H](Cc1c ccc(O)c1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23 ; ONC(=O)C[CH](Cc1cccc(O)c1)C(=O)N[CH]2[ CH](O)Cc3ccccc23; O=C(NO)CC(C(=O)NC2c1cc ccc1CC2O)Cc3cccc(O)c3; c1ccc2c(c1)CC(C2N C(=O)C(Cc3cccc(c3)O)CC(=O)NO)O |
(2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide |
321 | 09A CHEMBL2181979 ZINC000095579894 |
1 | C19 H18 N2 O3 | InChI=1S/C19H18N2O3/c22-1 7(24-11-13-6-2-1-3-7-13)1 6-10-19(12-20-16)14-8-4-5 -9-15(14)21-18(19)23/h1-9 ,16,20H,10-12H2,(H,21,23) /t16-,19-/m1/s1; WDDNNMQSTPFSMZ-VQIMIIECSA-N |
c1ccc(cc1)COC(=O)[C@H]2C[C@@]3(CN2)c4ccc cc4NC3=O; O=C(OCc1ccccc1)C4NCC2(c3c(NC2= O)cccc3)C4; O=C(OCc1ccccc1)[C@H]2C[C@]3( CN2)C(=O)Nc4ccccc34; O=C(OCc1ccccc1)[CH] 2C[C]3(CN2)C(=O)Nc4ccccc34; c1ccc(cc1)CO C(=O)C2CC3(CN2)c4ccccc4NC3=O |
benzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate |
322 | 09B CHEMBL2181980 ZINC000095573978 |
1 | C20 H17 N3 O3 | InChI=1S/C20H17N3O3/c21-1 0-13-5-7-14(8-6-13)11-26- 18(24)17-9-20(12-22-17)15 -3-1-2-4-16(15)23-19(20)2 5/h1-8,17,22H,9,11-12H2,( H,23,25)/t17-,20-/m1/s1; QVGGPTMZUCXDDT-YLJYHZDGSA-N |
c1ccc2c(c1)C3(CC(NC3)C(=O)OCc4ccc(cc4)C# N)C(=O)N2; c1ccc2c(c1)[C@]3(C[C@@H](NC3) C(=O)OCc4ccc(cc4)C#N)C(=O)N2; O=C1Nc2ccc cc2[C@@]13CN[C@H](C3)C(=O)OCc4ccc(cc4)C# N; O=C1Nc2ccccc2[C]13CN[CH](C3)C(=O)OCc4 ccc(cc4)C#N; N#Cc1ccc(cc1)COC(=O)C4NCC2( c3c(NC2=O)cccc3)C4 |
4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate |
323 | 09C CHEMBL541209 ZINC000015266927 |
4 | C20 H16 Br2 N4 O | InChI=1S/C20H16Br2N4O/c21 -10-1-3-12-14(7-23-16(12) 5-10)18-9-25-20(27)19(26- 18)15-8-24-17-6-11(22)2-4 -13(15)17/h1-8,18-19,23-2 4,26H,9H2,(H,25,27)/t18-, 19-/m0/s1; OXVVLWOQGFZGEO-OALUTQOASA-N |
Brc1ccc2c([nH]cc2[C@@H]3CNC(=O)[C@@H](N3 )c4c[nH]c5cc(Br)ccc45)c1; Brc1ccc2c([nH] cc2[CH]3CNC(=O)[CH](N3)c4c[nH]c5cc(Br)cc c45)c1; Brc1cc2c(cc1)c(cn2)C5C(=O)NCC(c3 cnc4cc(Br)ccc34)N5; c1cc2c(cc1Br)[nH]cc2 [C@H]3C(=O)NCC(N3)c4c[nH]c5c4ccc(c5)Br; c1cc2c(cc1Br)[nH]cc2C3CNC(=O)C(N3)c4c[nH ]c5c4ccc(c5)Br |
(3S,5R)-3,5-bis(6-bromo-1H-indol-3-yl)piperazin-2-one; cis-3,4-dihydrohamacanthin B |
324 | 09D ZINC000095579712 |
1 | C21 H19 Br N2 O3 S | InChI=1S/C21H19BrN2O3S/c2 2-12-5-6-18-13(9-12)17(7- 8-28-18)27-19(25)16-10-21 (11-23-16)14-3-1-2-4-15(1 4)24-20(21)26/h1-6,9,16-1 7,23H,7-8,10-11H2,(H,24,2 6)/t16-,17+,21-/m1/s1; OPUJSFZMYKHRTH-LLGFUMIMSA-N |
c1ccc2c(c1)[C@]3(C[C@@H](NC3)C(=O)O[C@H] 4CCSc5c4cc(cc5)Br)C(=O)N2; Brc1ccc2SCC[C H](OC(=O)[CH]3C[C]4(CN3)C(=O)Nc5ccccc45) c2c1; Brc1ccc2SCC[C@H](OC(=O)[C@H]3C[C@] 4(CN3)C(=O)Nc5ccccc45)c2c1; O=C2Nc1ccccc 1C23CC(NC3)C(=O)OC4c5c(SCC4)ccc(Br)c5; c 1ccc2c(c1)C3(CC(NC3)C(=O)OC4CCSc5c4cc(cc 5)Br)C(=O)N2 |
(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate |
325 | 09E ZINC000095577446 |
1 | C21 H19 Br N2 O5 S | InChI=1S/C21H19BrN2O5S/c2 2-12-5-6-18-13(9-12)17(7- 8-30(18,27)28)29-19(25)16 -10-21(11-23-16)14-3-1-2- 4-15(14)24-20(21)26/h1-6, 9,16-17,23H,7-8,10-11H2,( H,24,26)/t16-,17+,21-/m1/ s1; AENVIUXFIDGFED-LLGFUMIMSA-N |
c1ccc2c(c1)C3(CC(NC3)C(=O)OC4CCS(=O)(=O) c5c4cc(cc5)Br)C(=O)N2; c1ccc2c(c1)[C@]3( C[C@@H](NC3)C(=O)O[C@H]4CCS(=O)(=O)c5c4c c(cc5)Br)C(=O)N2; Brc1ccc2c(c1)[CH](CC[S ]2(=O)=O)OC(=O)[CH]3C[C]4(CN3)C(=O)Nc5cc ccc45; Brc1ccc2c(c1)[C@H](CC[S]2(=O)=O)O C(=O)[C@H]3C[C@]4(CN3)C(=O)Nc5ccccc45; O =C2Nc1ccccc1C23CC(NC3)C(=O)OC5c4c(ccc(Br )c4)S(=O)(=O)CC5 |
(4S)-6-bromo-1,1-dioxido-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate |
326 | 09F CHEMBL2181985 ZINC000095575049 |
1 | C19 H21 N3 O3 | InChI=1S/C19H21N3O3/c20-1 1-18(8-4-1-5-9-18)25-16(2 3)15-10-19(12-21-15)13-6- 2-3-7-14(13)22-17(19)24/h 2-3,6-7,15,21H,1,4-5,8-10 ,12H2,(H,22,24)/t15-,19-/ m1/s1; VRCMTLQTPNLTIN-DNVCBOLYSA-N |
O=C1Nc2ccccc2[C]13CN[CH](C3)C(=O)OC4(CCC CC4)C#N; N#CC4(OC(=O)C3NCC1(c2c(NC1=O)cc cc2)C3)CCCCC4; c1ccc2c(c1)C3(CC(NC3)C(=O )OC4(CCCCC4)C#N)C(=O)N2; O=C1Nc2ccccc2[C @@]13CN[C@H](C3)C(=O)OC4(CCCCC4)C#N; c1c cc2c(c1)[C@]3(C[C@@H](NC3)C(=O)OC4(CCCCC 4)C#N)C(=O)N2 |
1-cyanocyclohexyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate |
327 | 09G CHEMBL2181982 ZINC000095579138 |
1 | C20 H16 Br N3 O3 | InChI=1S/C20H16BrN3O3/c21 -15-7-12(5-6-13(15)9-22)1 0-27-18(25)17-8-20(11-23- 17)14-3-1-2-4-16(14)24-19 (20)26/h1-7,17,23H,8,10-1 1H2,(H,24,26)/t17-,20-/m1 /s1; DJYALAFSFGHFLN-YLJYHZDGSA-N |
c1ccc2c(c1)[C@]3(C[C@@H](NC3)C(=O)OCc4cc c(c(c4)Br)C#N)C(=O)N2; Brc1cc(COC(=O)[CH ]2C[C]3(CN2)C(=O)Nc4ccccc34)ccc1C#N; Brc 1cc(COC(=O)[C@H]2C[C@]3(CN2)C(=O)Nc4cccc c34)ccc1C#N; c1ccc2c(c1)C3(CC(NC3)C(=O)O Cc4ccc(c(c4)Br)C#N)C(=O)N2; N#Cc1ccc(cc1 Br)COC(=O)C4NCC2(c3c(NC2=O)cccc3)C4 |
3-bromo-4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate |
328 | 09H CHEMBL2037017 ZINC000084714532 |
1 | C22 H22 N4 O2 S | InChI=1S/C22H22N4O2S/c27- 21(24-17-3-1-2-4-19(17)26 -10-8-23-9-11-26)18-14-29 -22(25-18)16-5-6-20-15(13 -16)7-12-28-20/h1-6,13-14 ,23H,7-12H2,(H,24,27); WRGSHXQBWJUKQD-UHFFFAOYSA-N |
c1ccc(c(c1)NC(=O)c2csc(n2)c3ccc4c(c3)CCO 4)N5CCNCC5; O=C(c1nc(sc1)c3cc2c(OCC2)cc3 )Nc5ccccc5N4CCNCC4; O=C(Nc1ccccc1N2CCNCC 2)c3csc(n3)c4ccc5OCCc5c4 |
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(piperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide |
329 | 09I CHEMBL4207715 |
1 | C20 H22 F N7 O2 | InChI=1S/C20H22FN7O2/c21- 12-6-5-7-13-11(12)10-14(3 0-13)15-18(28-8-3-1-2-4-9 -28)26-17(22)16(25-15)19( 29)27-20(23)24/h5-7,10H,1 -4,8-9H2,(H2,22,26)(H4,23 ,24,27,29); ITMHCPYYAUUUAC-UHFFFAOYSA-N |
[H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cc3c(o2) cccc3F)N4CCCCCC4)N; c1cc2c(cc(o2)c3c(nc( c(n3)C(=O)NC(=N)N)N)N4CCCCCC4)c(c1)F; NC (=N)NC(=O)c1nc(c2oc3cccc(F)c3c2)c(nc1N)N 4CCCCCC4 |
3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(4-fluoranyl-1-benzofuran-2-yl)pyrazine-2-carboxamide |
330 | 09J CHEMBL1945723 ZINC000082156178 |
1 | C24 H21 Cl F N5 O2 | InChI=1S/C24H21ClFN5O2/c1 -3-30-24(33)17(16-11-14(8 -7-13(16)2)23(32)27-15-9- 10-15)12-20-28-29-22(31(2 0)30)21-18(25)5-4-6-19(21 )26/h4-8,11-12,15H,3,9-10 H2,1-2H3,(H,27,32); JCOILWGRHHMFON-UHFFFAOYSA-N |
O=C(NC1CC1)c5cc(C3=Cc2nnc(n2N(C3=O)CC)c4 c(F)cccc4Cl)c(cc5)C; CCN1C(=O)C(=Cc2n1c( nn2)c3c(cccc3Cl)F)c4cc(ccc4C)C(=O)NC5CC5 ; CCN1n2c(C=C(C1=O)c3cc(ccc3C)C(=O)NC4CC 4)nnc2c5c(F)cccc5Cl |
3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-5,6-dihydro[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide |
331 | 09K CHEMBL115994 |
1 | C15 H14 F3 N3 O2 | InChI=1S/C15H14F3N3O2/c16 -15(17,18)23-11-5-1-9(2-6 -11)7-14(22)19-13-8-12(20 -21-13)10-3-4-10/h1-2,5-6 ,8,10H,3-4,7H2,(H2,19,20, 21,22); YFXWYMXXKFMSOB-UHFFFAOYSA-N |
c1cc(ccc1CC(=O)Nc2cc(n[nH]2)C3CC3)OC(F)( F)F; FC(F)(F)Oc1ccc(cc1)CC(=O)Nc2cc(nn2) C3CC3; FC(F)(F)Oc1ccc(CC(=O)Nc2[nH]nc(c2 )C3CC3)cc1 |
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(trifluoromethoxy)phenyl]acetamide |
332 | 09L CHEMBL521686 DB09074 ZINC000040430143 |
17 | C24 H23 F N4 O3 | InChI=1S/C24H23FN4O3/c25- 20-8-5-15(14-21-17-3-1-2- 4-18(17)22(30)27-26-21)13 -19(20)24(32)29-11-9-28(1 0-12-29)23(31)16-6-7-16/h 1-5,8,13,16H,6-7,9-12,14H 2,(H,27,30); FDLYAMZZIXQODN-UHFFFAOYSA-N |
c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4 CCN(CC4)C(=O)C5CC5)F; O=C(N4CCN(C(=O)c1c (F)ccc(c1)CC3=NNC(=O)c2c3cccc2)CC4)C5CC5 ; Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4 CCN(CC4)C(=O)C5CC5 |
4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one; Olaparib |
333 | 09M ZINC000098207782 |
3 | C17 H18 N3 O7 P | InChI=1S/C17H18N3O7P/c1-1 0-16(21)13(12(7-18-10)9-2 7-28(24,25)26)8-19-14-6-1 1-4-2-3-5-15(11)20(23)17( 14)22/h2-7,19,21,23H,8-9H 2,1H3,(H2,24,25,26); ZKPXUQQBRMXHLJ-UHFFFAOYSA-N |
Cc1ncc(CO[P](O)(O)=O)c(CNC2=Cc3ccccc3N(O )C2=O)c1O; O=P(O)(O)OCc1cnc(c(O)c1CNC3=C c2c(cccc2)N(O)C3=O)C; Cc1c(c(c(cn1)COP(= O)(O)O)CNC2=Cc3ccccc3N(C2=O)O)O |
(5-hydroxy-4-{[(1-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate |
334 | 09N CHEMBL558552 ZINC000087520316 |
4 | C44 H83 N O9 | InChI=1S/C44H83NO9/c1-3-5 -7-9-11-13-15-17-18-19-20 -21-23-25-27-29-31-33-39( 48)45-36(35-53-44-43(52)4 2(51)41(50)38(34-46)54-44 )40(49)37(47)32-30-28-26- 24-22-16-14-12-10-8-6-4-2 /h11,13,17-18,36-38,40-44 ,46-47,49-52H,3-10,12,14- 16,19-35H2,1-2H3,(H,45,48 )/b13-11-,18-17-/t36-,37+ ,38+,40-,41-,42-,43+,44-/ m0/s1; WSXMIFGRYXQZQZ-ULOPOQRHSA-N |
CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O) O)O)NC(=O)CCCCCCCCCC=CCC=CCCCCC)O)O; O=C (NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCC CCCCCCCC)CCCCCCCCC\C=C/C\C=C/CCCCC; CCCC CCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H ]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(= O)CCCCCCCCC\C=C/C\C=C/CCCCC; CCCCCCCCCCC CCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@ H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCC CC/C=C\C/C=C\CCCCC)O)O; CCCCCCCCCCCCCC[C H](O)[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O) [CH](O)[CH]1O)NC(=O)CCCCCCCCCC=CCC=CCCCC C |
(11Z,14Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide; C20:2-alpha-galactosylceramide |
335 | 09O CHEMBL71085 ZINC000013704061 |
15 | C10 H15 N3 | InChI=1S/C10H15N3/c1-3-10 (9-12-4-1)13-7-2-5-11-6-8 -13/h1,3-4,9,11H,2,5-8H2; JBOVXXZNZSULJJ-UHFFFAOYSA-N |
c1cc(cnc1)N2CCCNCC2; n1cc(ccc1)N2CCCNCC2 ; C1CNCCN(C1)c2cccnc2 |
1-(pyridin-3-yl)-1,4-diazepane |
336 | 09P | 50 | C12 H19 N3 O | InChI=1S/C12H19N3O/c1-2-1 6-12-8-11(9-14-10-12)15-6 -3-4-13-5-7-15/h8-10,13H, 2-7H2,1H3; RQXFSCANOMMTFZ-UHFFFAOYSA-N |
O(c1cc(cnc1)N2CCCNCC2)CC; CCOc1cc(cnc1)N 2CCCNCC2; CCOc1cncc(c1)N2CCCNCC2 |
1-(5-ethoxypyridin-3-yl)-1,4-diazepane |
337 | 09Q CHEMBL303889 |
26 | C16 H19 N3 | InChI=1S/C16H19N3/c1-2-5- 14(6-3-1)15-11-16(13-18-1 2-15)19-9-4-7-17-8-10-19/ h1-3,5-6,11-13,17H,4,7-10 H2; YAWZOEAWIFAGIV-UHFFFAOYSA-N |
c1ccc(cc1)c2cc(cnc2)N3CCCNCC3; n2cc(cc(c 1ccccc1)c2)N3CCCNCC3; C1CNCCN(C1)c2cncc( c2)c3ccccc3 |
1-(5-phenylpyridin-3-yl)-1,4-diazepane |
338 | 09R CHEMBL306387 ZINC000000023623 |
120 | C10 H14 Br N3 | InChI=1S/C10H14BrN3/c11-1 0-3-2-9(8-13-10)14-6-1-4- 12-5-7-14/h2-3,8,12H,1,4- 7H2; JRNYLCIPPWHNEJ-UHFFFAOYSA-N |
c1cc(ncc1N2CCCNCC2)Br; Brc1ncc(cc1)N2CCC NCC2; Brc1ccc(cn1)N2CCCNCC2 |
1-(6-bromopyridin-3-yl)-1,4-diazepane |
339 | 09S CHEMBL72433 ZINC000013703975 |
40 | C12 H18 Br N3 O | InChI=1S/C12H18BrN3O/c1-2 -17-11-8-10(9-15-12(11)13 )16-6-3-4-14-5-7-16/h8-9, 14H,2-7H2,1H3; UGNNTIXQGYYUAP-UHFFFAOYSA-N |
Brc1ncc(cc1OCC)N2CCCNCC2; CCOc1cc(cnc1Br )N2CCCNCC2 |
1-(6-bromo-5-ethoxypyridin-3-yl)-1,4-diazepane |
340 | 09T CHEMBL1945507 ZINC000004747684 |
16 | C16 H14 Cl2 N2 | InChI=1S/C16H14Cl2N2/c1-1 0-5-15-16(6-11(10)2)20(9- 19-15)8-12-3-4-13(17)14(1 8)7-12/h3-7,9H,8H2,1-2H3; PCJBTWVYIQBUCM-UHFFFAOYSA-N |
Cc1cc2c(cc1C)n(cn2)Cc3ccc(c(c3)Cl)Cl; Cc 1cc2ncn(Cc3ccc(Cl)c(Cl)c3)c2cc1C; Clc1cc c(cc1Cl)Cn2c3cc(c(cc3nc2)C)C |
1-(3,4-dichlorobenzyl)-5,6-dimethyl-1H-benzimidazole |
341 | 09U ZINC000080866062 |
2 | C5 H10 O | InChI=1S/C5H10O/c1-6-4-5- 2-3-5/h5H,2-4H2,1H3; XZUHEKNCBBQEBT-UHFFFAOYSA-N |
COCC1CC1; ether | (methoxymethyl)cyclopropane |
342 | 09V ZINC000001760657 |
4 | C4 H8 O | InChI=1S/C4H8O/c5-3-4-1-2 -4/h4-5H,1-3H2; GUDMZGLFZNLYEY-UHFFFAOYSA-N |
OCC1CC1; C1CC1CO | cyclopropylmethanol |
343 | 09W | 10 | C21 H19 N3 O2 S | InChI=1S/C21H19N3O2S/c22- 20(23)17-11-16(13-5-2-1-3 -6-13)18(27-17)12-24-21(2 5)15-8-4-7-14-9-10-26-19( 14)15/h1-8,11H,9-10,12H2, (H3,22,23)(H,24,25); RQRHDWNYROBPKE-UHFFFAOYSA-N |
c1ccc(cc1)c2cc(sc2CNC(=O)c3cccc4c3OCC4)C (=N)N; [H]/N=C(/c1cc(c(s1)CNC(=O)c2cccc3 c2OCC3)c4ccccc4)\N; NC(=N)c1sc(CNC(=O)c2 cccc3CCOc23)c(c1)c4ccccc4 |
~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide |
344 | 09X CHEMBL5190500 |
1 | C7 H12 Br N O5 | InChI=1S/C7H12BrNO5/c8-1- 4(11)9-7-6(13)5(12)3(2-10 )14-7/h3,5-7,10,12-13H,1- 2H2,(H,9,11)/t3-,5-,6+,7+ /m0/s1; VXNDJHIRTVJHQB-DOAVWBMOSA-N |
C([C@H]1[C@@H]([C@H]([C@@H](O1)NC(=O)CBr )O)O)O; OC[CH]1O[CH](NC(=O)CBr)[CH](O)[C H]1O; C(C1C(C(C(O1)NC(=O)CBr)O)O)O; OC[C @@H]1O[C@@H](NC(=O)CBr)[C@H](O)[C@H]1O |
2-bromanyl-N-[(2R,3R,4R,5S}-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]ethanamide |
345 | 09Y | 2 | C20 H20 N4 O4 | InChI=1S/C20H20N4O4/c1-12 -5-3-4-6-14(12)18-23-16(1 7(25)20(27)24-18)19(26)22 -10-8-13-7-9-21-15(11-13) 28-2/h3-7,9,11,25H,8,10H2 ,1-2H3,(H,22,26)(H,23,24, 27); NCYTYISCUURTPV-UHFFFAOYSA-N |
Cc1ccccc1C2=NC(=C(C(=O)N2)O)C(=O)NCCc3cc nc(c3)OC; COc1cc(CCNC(=O)C2=C(O)C(=O)NC( =N2)c3ccccc3C)ccn1; OC1=C(N=C(NC1=O)c1cc ccc1C)C(=O)NCCc1ccnc(OC)c1 |
5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-2-(2-methylphenyl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide |
346 | 09Z CHEMBL2377831 ZINC000095921014 |
1 | C12 H14 N4 O S | InChI=1S/C12H14N4OS/c1-7( 2)15-12-16-11(13)10(18-12 )9(17)8-4-3-5-14-6-8/h3-7 H,13H2,1-2H3,(H,15,16); PDIHMNDWUQWWNQ-UHFFFAOYSA-N |
CC(C)Nc1nc(c(s1)C(=O)c2cccnc2)N; CC(C)Nc 1sc(c(N)n1)C(=O)c2cccnc2; O=C(c1sc(nc1N) NC(C)C)c2cccnc2 |
[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone |
347 | 0A ZINC000001532515 |
0 | C10 H14 N5 O7 P | InChI=1S/C10H14N5O7P/c11- 8-5-9(13-2-12-8)15(3-14-5 )10-7(17)6(16)4(22-10)1-2 1-23(18,19)20/h2-4,6-7,10 ,16-17H,1H2,(H2,11,12,13) (H2,18,19,20)/t4-,6-,7-,1 0-/m0/s1; UDMBCSSLTHHNCD-DEGSGYPDSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O )[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[C@H]3O[ C@@H](CO[P](O)(O)=O)[C@H](O)[C@@H]3O; O= P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O )O)O)N; c1nc(c2c(n1)n(cn2)[C@@H]3[C@H]([ C@H]([C@@H](O3)COP(=O)(O)O)O)O)N |
L-ADENOSINE-5'-MONOPHOSPHATE |
348 | 0A0 ZINC000002516276 |
1 | C5 H9 N O4 | InChI=1S/C5H9NO4/c1-5(6,4 (9)10)2-3(7)8/h2,6H2,1H3, (H,7,8)(H,9,10)/t5-/m0/s1; CWAYDJFPMMUKOI-YFKPBYRVSA-N |
CC(CC(=O)O)(C(=O)O)N; C[C@](N)(CC(O)=O)C (O)=O; C[C](N)(CC(O)=O)C(O)=O; O=C(O)CC( N)(C(=O)O)C; C[C@](CC(=O)O)(C(=O)O)N |
2-methyl-L-aspartic acid |
349 | 0A1 ZINC000000388371 |
4 | C10 H13 N O3 | InChI=1S/C10H13NO3/c1-14- 8-4-2-7(3-5-8)6-9(11)10(1 2)13/h2-5,9H,6,11H2,1H3,( H,12,13)/t9-/m0/s1; GEYBMYRBIABFTA-VIFPVBQESA-N |
COc1ccc(C[C@H](N)C(O)=O)cc1; O=C(O)C(N)C c1ccc(OC)cc1; COc1ccc(cc1)CC(C(=O)O)N; C Oc1ccc(cc1)C[C@@H](C(=O)O)N; COc1ccc(C[C H](N)C(O)=O)cc1 |
O-methyl-L-tyrosine |
350 | 0A2 ZINC000263620915 |
0 | C9 H24 B N2 O3 | InChI=1S/C9H24BN2O3/c1-3- 14-10(13,15-4-2)9(12)7-5- 6-8-11/h9,13H,3-8,11-12H2 ,1-2H3/q-1/t9-/m0/s1; PXBXSVLNVFCWMU-VIFPVBQESA-N |
[B-]([C@H](CCCCN)N)(O)(OCC)OCC; CCO[B-]( O)(OCC)[CH](N)CCCCN; CCO[B-](O)(OCC)[C@@ H](N)CCCCN; [B-](C(CCCCN)N)(O)(OCC)OCC; O[B-](OCC)(OCC)C(N)CCCCN |
[(1R)-1,5-diaminopentyl][bis(ethanolato)]hydroxyborate(1-) |
351 | 0A3 | 0 | C14 H17 N5 O6 S2 | InChI=1S/C14H17N5O6S2/c1- 5-3-26-11(18-7(5)12(21)22 )9(13(23)24)17-10(20)8(19 -25-2)6-4-27-14(15)16-6/h 4,9,11,18H,3H2,1-2H3,(H2, 15,16)(H,17,20)(H,21,22)( H,23,24)/b19-8-/t9-,11+/m 0/s1; WTIAJRXHONNHHK-KTFFUYHOSA-N |
CC1=C(N[C@H](SC1)[C@@H](C(=O)O)NC(=O)/C( =N\OC)/c2csc(n2)N)C(=O)O; CO\N=C(/C(=O)N [C@@H]([C@@H]1NC(=C(C)CS1)C(O)=O)C(O)=O) c2csc(N)n2; CC1=C(NC(SC1)C(C(=O)O)NC(=O) C(=NOC)c2csc(n2)N)C(=O)O; CON=C(C(=O)N[C H]([CH]1NC(=C(C)CS1)C(O)=O)C(O)=O)c2csc( N)n2; O=C(O)C(NC(=O)/C(=N\OC)c1nc(sc1)N) C2SCC(=C(N2)C(=O)O)C |
(2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
352 | 0A4 ZINC000058632653 |
0 | C14 H14 N2 O5 S2 | InChI=1S/C14H14N2O5S2/c1- 7-6-23-12(16-10(7)13(18)1 9)11(14(20)21)15-9(17)5-8 -3-2-4-22-8/h2-4,11-12H,1 ,5-6H2,(H,15,17)(H,18,19) (H,20,21)/t11-,12+/m0/s1; PYSTWTYTGVRHPO-NWDGAFQWSA-N |
OC(=O)[CH](NC(=O)Cc1sccc1)[CH]2SCC(=C)C( =N2)C(O)=O; O=C(O)C(NC(=O)Cc1sccc1)C2N=C (\C(=C)CS2)C(=O)O; C=C1CSC(N=C1C(=O)O)C( C(=O)O)NC(=O)Cc2cccs2; C=C1CS[C@@H](N=C1 C(=O)O)[C@@H](C(=O)O)NC(=O)Cc2cccs2; OC( =O)[C@@H](NC(=O)Cc1sccc1)[C@H]2SCC(=C)C( =N2)C(O)=O |
(2R)-2-{(R)-carboxy[(thiophen-2-ylacetyl)amino]methyl}-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
353 | 0A5 | 0 | C4 H7 Br O2 | InChI=1S/C4H7BrO2/c5-3-1- 2-4(6)7/h1-3H2,(H,6,7); GRHQDJDRGZFIPO-UHFFFAOYSA-N |
OC(=O)CCCBr; C(CC(=O)O)CBr | 4-bromobutanoic acid |
354 | 0A6 | 0 | C6 H10 O5 | InChI=1S/C6H10O5/c1-2-11- 6(10)4(7)3-5(8)9/h4,7H,2- 3H2,1H3,(H,8,9)/t4-/m1/s1; FHHFKGGCXNOIAY-SCSAIBSYSA-N |
CCOC(=O)[C@H](O)CC(O)=O; O=C(O)CC(O)C(=O )OCC; CCOC(=O)[C@@H](CC(=O)O)O; CCOC(=O) C(CC(=O)O)O; CCOC(=O)[CH](O)CC(O)=O |
(3R)-4-ethoxy-3-hydroxy-4-oxobutanoic acid |
355 | 0A7 CHEMBL1229545 ZINC000000265888 |
0 | C9 H8 O4 | InChI=1S/C9H8O4/c10-8(11) 5-6-3-1-2-4-7(6)9(12)13/h 1-4H,5H2,(H,10,11)(H,12,1 3); ZHQLTKAVLJKSKR-UHFFFAOYSA-N |
c1ccc(c(c1)CC(=O)O)C(=O)O; OC(=O)Cc1cccc c1C(O)=O; O=C(O)Cc1ccccc1C(=O)O |
2-(carboxymethyl)benzoic acid |
356 | 0A8 ZINC000058632656 |
0 | C6 H11 Cl N2 O3 S | InChI=1S/C6H11ClN2O3S/c7- 1-2-9-6(12)13-3-4(8)5(10) 11/h4H,1-3,8H2,(H,9,12)(H ,10,11)/t4-/m0/s1; JFWAKRSZKNRPNA-BYPYZUCNSA-N |
N[C@@H](CSC(=O)NCCCl)C(O)=O; O=C(O)C(N)C SC(=O)NCCCl; N[CH](CSC(=O)NCCCl)C(O)=O; C(CCl)NC(=O)SCC(C(=O)O)N; C(CCl)NC(=O)SC [C@@H](C(=O)O)N |
S-[(2-chloroethyl)carbamoyl]-L-cysteine |
357 | 0A9 CHEMBL51969 DB06838 ZINC000019419113 |
7 | C10 H13 N O2 | InChI=1S/C10H13NO2/c1-13- 10(12)9(11)7-8-5-3-2-4-6- 8/h2-6,9H,7,11H2,1H3/t9-/ m0/s1; VSDUZFOSJDMAFZ-VIFPVBQESA-N |
COC(=O)[CH](N)Cc1ccccc1; COC(=O)[C@@H](N )Cc1ccccc1; COC(=O)[C@H](Cc1ccccc1)N; CO C(=O)C(Cc1ccccc1)N; O=C(OC)C(N)Cc1ccccc1 |
methyl L-phenylalaninate |
358 | 0AA | 0 | C6 H13 N O2 | InChI=1/C6H13NO2/c1-4(2)5 (7)6(8)9-3/h4-5H,7H2,1-3H 3/t5-/m0/s1; CEMZBWPSKYISTN-YFKPBYRVBU |
CC(C)[C@@H](C(=O)OC)N; COC(=O)[CH](N)C(C )C; O=C(OC)C(N)C(C)C; COC(=O)[C@@H](N)C( C)C; CC(C)C(C(=O)OC)N |
methyl L-valinate |
359 | 0AB ZINC000058632658 |
0 | C6 H9 N O2 | InChI=1S/C6H9NO2/c1-4-2-3 -9-6(8)5(4)7/h2-5H,7H2,1H 3/t4-,5-/m0/s1; SBDJAXOULWQEQY-WHFBIAKZSA-N |
CC1C=COC(=O)C1N; C[C@H]1C=COC(=O)[C@H]1N ; C[CH]1C=COC(=O)[CH]1N; O=C1OC=CC(C)C1N |
(3S,4S)-3-amino-4-methyl-3,4-dihydro-2H-pyran-2-one |
360 | 0AC | 0 | C12 H17 N O3 | InChI=1S/C12H17NO3/c13-10 (11(14)6-7-12(15)16)8-9-4 -2-1-3-5-9/h1-5,10-11,14H ,6-8,13H2,(H,15,16)/t10-, 11-/m0/s1; RZDSOGPADIZKDQ-QWRGUYRKSA-N |
N[C@@H](Cc1ccccc1)[C@@H](O)CCC(O)=O; O=C (O)CCC(O)C(N)Cc1ccccc1; c1ccc(cc1)CC(C(C CC(=O)O)O)N; c1ccc(cc1)C[C@@H]([C@H](CCC (=O)O)O)N; N[CH](Cc1ccccc1)[CH](O)CCC(O) =O |
(4S,5S)-5-amino-4-hydroxy-6-phenylhexanoic acid |
361 | 0AD ZINC000038377606 |
0 | C13 H20 N5 O7 P | InChI=1S/C13H20N5O7P/c1-2 -3-14-13-16-11-10(12(20)1 7-13)15-6-18(11)9-4-7(19) 8(25-9)5-24-26(21,22)23/h 6-9,19H,2-5H2,1H3,(H2,21, 22,23)(H2,14,16,17,20)/t7 -,8+,9+/m0/s1; OWYUJGCLBCUIHH-DJLDLDEBSA-N |
CCCNC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH ](CO[P](O)(O)=O)O3; CCCNC1=Nc2n(cnc2C(=O )N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O) O3; O=C1c2ncn(c2N=C(NCCC)N1)C3OC(C(O)C3) COP(=O)(O)O; CCCNC1=Nc2c(ncn2C3CC(C(O3)C OP(=O)(O)O)O)C(=O)N1; CCCNC1=Nc2c(ncn2[C @H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)C(=O) N1 |
2'-deoxy-N-propylguanosine 5'-(dihydrogen phosphate) |
362 | 0AE | 1 | C37 H47 N6 O | InChI=1S/C37H46N6O/c1-27( 2)35-36(15-7-16-36)24-43( 35)22-29-13-14-31-30(19-2 9)11-6-12-32(31)39-23-37( 44)17-8-18-42(25-37)34-20 -33(40-26-41-34)38-21-28- 9-4-3-5-10-28/h3-6,9-14,1 9-20,26-27,35,39,44H,7-8, 15-18,21-25H2,1-2H3,(H,38 ,40,41)/p+1/t35-,37+/m0/s 1; DAMVLLAQUZPVCW-YBZKQSBQSA-O |
CC(C)[CH]1[NH+](Cc2ccc3c(NC[C]4(O)CCCN(C 4)c5cc(NCc6ccccc6)ncn5)cccc3c2)CC17CCC7; CC(C)[C@H]1C2(CCC2)C[NH+]1Cc3ccc4c(c3)c ccc4NC[C@@]5(CCCN(C5)c6cc(ncn6)NCc7ccccc 7)O; CC(C)[C@@H]1[NH+](Cc2ccc3c(NC[C@]4( O)CCCN(C4)c5cc(NCc6ccccc6)ncn5)cccc3c2)C C17CCC7; CC(C)C1C2(CCC2)C[NH+]1Cc3ccc4c( c3)cccc4NCC5(CCCN(C5)c6cc(ncn6)NCc7ccccc 7)O |
(3~{R})-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-3-[[[6-[[(3~{S})-3-propan-2-yl-2-azoniaspiro[3.3]heptan-2-yl]methyl]naphthalen-1-yl]amino]methyl]piperidin-3-ol |
363 | 0AF ZINC000014982898 |
0 | C11 H12 N2 O3 | InChI=1S/C11H12N2O3/c12-8 (11(15)16)4-6-5-13-10-7(6 )2-1-3-9(10)14/h1-3,5,8,1 3-14H,4,12H2,(H,15,16)/t8 -/m0/s1; VQSRKJZICBNQJG-QMMMGPOBSA-N |
c1cc2c(c[nH]c2c(c1)O)CC(C(=O)O)N; N[CH]( Cc1c[nH]c2c(O)cccc12)C(O)=O; c1cc2c(c[nH ]c2c(c1)O)C[C@@H](C(=O)O)N; O=C(O)C(N)Cc 2c1cccc(O)c1nc2; N[C@@H](Cc1c[nH]c2c(O)c ccc12)C(O)=O |
7-hydroxy-L-tryptophan |
364 | 0AG DB06839 |
0 | C9 H17 N O4 | InChI=1S/C9H17NO4/c1-4-14 -9(13)10-7(8(11)12)5-6(2) 3/h6-7H,4-5H2,1-3H3,(H,10 ,13)(H,11,12)/t7-/m0/s1; WJYLMMNPQWEDQG-ZETCQYMHSA-N |
CCOC(=O)N[C@@H](CC(C)C)C(O)=O; CCOC(=O)N [C@@H](CC(C)C)C(=O)O; CCOC(=O)N[CH](CC(C )C)C(O)=O; CCOC(=O)NC(CC(C)C)C(=O)O; O=C (OCC)NC(C(=O)O)CC(C)C |
N-(ethoxycarbonyl)-L-leucine |
365 | 0AH ZINC000058638351 |
0 | C5 H8 Br N O4 | InChI=1S/C5H8BrNO4/c6-1-4 (8)11-2-3(7)5(9)10/h3H,1- 2,7H2,(H,9,10)/t3-/m0/s1; PNOKHJAKXLINKP-VKHMYHEASA-N |
N[C@@H](COC(=O)CBr)C(O)=O; N[CH](COC(=O) CBr)C(O)=O; C(C(C(=O)O)N)OC(=O)CBr; C([C @@H](C(=O)O)N)OC(=O)CBr; BrCC(=O)OCC(C(= O)O)N |
O-(bromoacetyl)-L-serine |
366 | 0AI ZINC000058638352 |
0 | C9 H15 N O7 | InChI=1S/C9H15NO7/c1-3(11 )10-4-5(12)6(13)7(8(14)15 )17-9(4)16-2/h4-7,9,12-13 H,1-2H3,(H,10,11)(H,14,15 )/t4-,5-,6-,7+,9+/m1/s1; HPXHVBAASZCSSR-LVAAGULDSA-N |
O=C(O)C1OC(OC)C(NC(=O)C)C(O)C1O; CC(=O)N C1C(C(C(OC1OC)C(=O)O)O)O; CO[CH]1O[CH]([ CH](O)[CH](O)[CH]1NC(C)=O)C(O)=O; CO[C@H ]1O[C@@H]([C@H](O)[C@H](O)[C@H]1NC(C)=O) C(O)=O; CC(=O)N[C@@H]1[C@H]([C@H]([C@H]( O[C@@H]1OC)C(=O)O)O)O |
methyl 2-(acetylamino)-2-deoxy-alpha-D-galactopyranosiduronic acid |
367 | 0AJ ZINC000032163169 |
0 | C5 H12 S2 | InChI=1S/C5H12S2/c1-4-7-5 (2)6-3/h5H,4H2,1-3H3/t5-/ m1/s1; RLVVEDPRNSYGPR-RXMQYKEDSA-N |
CCS[C@H](C)SC; S(C)C(SCC)C; CCS[CH](C)SC ; CCSC(C)SC |
(1R)-1-(ethylsulfanyl)-1-(methylsulfanyl)ethane |
368 | 0AK ZINC000058631559 |
0 | C6 H10 Cl N O4 | InChI=1S/C6H10ClNO4/c7-1- 2-12-5(9)3-4(8)6(10)11/h4 H,1-3,8H2,(H,10,11)/t4-/m 0/s1; TZDZYSQZECUBEP-BYPYZUCNSA-N |
C(CCl)OC(=O)C[C@@H](C(=O)O)N; N[C@@H](CC (=O)OCCCl)C(O)=O; O=C(OCCCl)CC(N)C(=O)O; N[CH](CC(=O)OCCCl)C(O)=O; C(CCl)OC(=O)C C(C(=O)O)N |
(2S)-2-amino-4-(2-chloroethoxy)-4-oxobutanoic acid |
369 | 0AL | 0 | C7 H15 O10 P | InChI=1/C7H15O10P/c8-1-2( 9)5-6(17-18(13,14)15)3(10 )4(11)7(12)16-5/h2-12H,1H 2,(H2,13,14,15)/t2-,3-,4+ ,5-,6+,7-/m1/s1/f/h13-14H; JDFMKMOMBHLESC-ZXGHKZRODH |
OC[CH](O)[CH]1O[CH](O)[CH](O)[CH](O)[CH] 1O[P](O)(O)=O; O=P(O)(O)OC1C(OC(O)C(O)C1 O)C(O)CO; OC[C@@H](O)[C@H]1O[C@@H](O)[C@ @H](O)[C@@H](O)[C@@H]1O[P](O)(O)=O; C(C( C1C(C(C(C(O1)O)O)O)OP(=O)(O)O)O)O; C([C@ H]([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1) O)O)O)OP(=O)(O)O)O)O |
4-O-phosphono-D-glycero-beta-D-manno-heptopyranose |
370 | 0AM | 0 | C16 H26 N5 O6 P S2 | InChI=1/C16H26N5O6PS2/c1- 2-5-29-30-6-3-4-17-15-14- 16(19-9-18-15)21(10-20-14 )13-7-11(22)12(27-13)8-26 -28(23,24)25/h9-13,22H,2- 8H2,1H3,(H,17,18,19)(H2,2 3,24,25)/t11-,12+,13+/m0/ s1/f/h17,23-24H; NGHHQXIMUJEXSI-ZHKZWPBFDM |
O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)NCCCSSCCC )CC3O; CCCSSCCCNc1ncnc2n(cnc12)[CH]3C[CH ](O)[CH](CO[P](O)(O)=O)O3; CCCSSCCCNc1c2 c(ncn1)n(cn2)C3CC(C(O3)COP(=O)(O)O)O; CC CSSCCCNc1c2c(ncn1)n(cn2)[C@H]3C[C@@H]([C @H](O3)COP(=O)(O)O)O; CCCSSCCCNc1ncnc2n( cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)= O)O3 |
2'-deoxy-N-[3-(propyldisulfanyl)propyl]adenosine 5'-(dihydrogen phosphate) |
371 | 0AN | 2 | C28 H26 Cl3 N3 O3 S | InChI=1S/C28H26Cl3N3O3S/c 29-21-14-22(30)16-24(15-2 1)38(36,37)34-26-9-5-10-2 7(34)28(35)33(18-23-7-3-4 -13-32-23)17-20(26)12-11- 19-6-1-2-8-25(19)31/h1-4, 6-8,11-16,20,26-27H,5,9-1 0,17-18H2/b12-11+/t20-,26 +,27-/m0/s1; LZVLUVFCVSNKDX-MGLWIZITSA-N |
c1ccc(c(c1)C=CC2CN(C(=O)C3CCCC2N3S(=O)(= O)c4cc(cc(c4)Cl)Cl)Cc5ccccn5)Cl; c1ccc(c (c1)/C=C/[C@H]2CN(C(=O)[C@@H]3CCC[C@H]2N 3S(=O)(=O)c4cc(cc(c4)Cl)Cl)Cc5ccccn5)Cl; Clc1cc(Cl)cc(c1)[S](=O)(=O)N2[C@@H]3CCC [C@H]2C(=O)N(C[C@@H]3/C=C/c4ccccc4Cl)Cc5 ccccn5; Clc1cc(Cl)cc(c1)[S](=O)(=O)N2[CH ]3CCC[CH]2C(=O)N(C[CH]3C=Cc4ccccc4Cl)Cc5 ccccn5 |
(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-[(~{E})-2-(2-chlorophenyl)ethenyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one |
372 | 0AO ZINC000101279165 |
0 | C13 H13 N O | InChI=1S/C13H13NO/c14-12( 9-15)8-11-6-3-5-10-4-1-2- 7-13(10)11/h1-7,9,12H,8,1 4H2/t12-/m0/s1; VDSBYCKQQBUKLD-LBPRGKRZSA-N |
c1ccc2c(c1)cccc2C[C@@H](C=O)N; N[CH](Cc1 cccc2ccccc12)C=O; O=CC(N)Cc2cccc1ccccc12 ; N[C@@H](Cc1cccc2ccccc12)C=O; c1ccc2c(c 1)cccc2CC(C=O)N |
(2S)-2-amino-3-naphthalen-1-ylpropanal |
373 | 0AP CHEMBL1229558 |
0 | C9 H15 N3 O10 P2 | InChI=1S/C9H15N3O10P2/c10 -7-1-2-12(9(13)11-7)8-3-5 (22-24(17,18)19)6(21-8)4- 20-23(14,15)16/h1-2,5-6,8 H,3-4H2,(H2,10,11,13)(H2, 14,15,16)(H2,17,18,19)/t5 -,6+,8+/m0/s1; PIILJQRMNSOCFD-SHYZEUOFSA-N |
O=C1N=C(N)C=CN1C2OC(C(OP(=O)(O)O)C2)COP( =O)(O)O; C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O )(O)O)OP(=O)(O)O; C1[C@@H]([C@H](O[C@H]1 N2C=CC(=NC2=O)N)COP(=O)(O)O)OP(=O)(O)O; NC1=NC(=O)N(C=C1)[CH]2C[CH](O[P](O)(O)=O )[CH](CO[P](O)(O)=O)O2; NC1=NC(=O)N(C=C1 )[C@H]2C[C@H](O[P](O)(O)=O)[C@@H](CO[P]( O)(O)=O)O2 |
2'-deoxycytidine 3',5'-bis(dihydrogen phosphate) |
374 | 0AR ZINC000004155291 |
0 | C8 H16 N4 O3 | InChI=1S/C8H16N4O3/c1-5(1 3)12-8(10)11-4-2-3-6(9)7( 14)15/h6H,2-4,9H2,1H3,(H, 14,15)(H3,10,11,12,13)/t6 -/m0/s1; IHBIRUKKKZVHQW-LURJTMIESA-N |
CC(=O)NC(=N)NCCCC(C(=O)O)N; CC(=O)NC(=N) NCCC[C@H](N)C(O)=O; [H]/N=C(/NCCC[C@@H]( C(=O)O)N)\NC(=O)C; CC(=O)NC(=N)NCCC[CH]( N)C(O)=O; O=C(O)C(N)CCCNC(=[N@H])NC(=O)C |
N-[N-[(4S)-4-azanyl-5-hydroxy-5-oxo-pentyl]carbamimidoyl]ethanamide |
375 | 0AS CHEMBL404313 DB14054 ZINC000008221271 |
1 | C30 H48 O5 | InChI=1S/C30H48O5/c1-17-9 -12-30(25(34)35)14-13-28( 5)19(23(30)18(17)2)7-8-22 -26(3)15-20(32)24(33)27(4 ,16-31)21(26)10-11-29(22, 28)6/h7,17-18,20-24,31-33 H,8-16H2,1-6H3,(H,34,35)/ t17-,18+,20-,21-,22-,23+, 24+,26+,27+,28-,29-,30+/m 1/s1; JXSVIVRDWWRQRT-UYDOISQJSA-N |
C[CH]1CC[C]2(CC[C]3(C)C(=CC[CH]4[C]5(C)C [CH](O)[CH](O)[C](C)(CO)[CH]5CC[C]34C)[C H]2[CH]1C)C(O)=O; C[C@@H]1CC[C@@]2(CC[C@ ]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H ](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H] 2[C@H]1C)C(O)=O; O=C(O)C54C(C3=CCC1C(CCC 2C1(C)CC(O)C(O)C2(C)CO)(C)C3(C)CC4)C(C)C (C)CC5; C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[ C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H] ([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C( =O)O; CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C (C5(C)CO)O)O)C)C)C2C1C)C)C(=O)O |
asiatic acid; (2alpha,3beta,5beta,20beta)-2,3,23-trihydroxyurs-12-en-28-oic acid |
376 | 0AT | 0 | C8 H16 N O9 P | InChI=1/C8H16NO9P/c1-3(10 )9-5-7(12)6(11)4(18-8(5)1 3)2-17-19(14,15)16/h4-8,1 1-13H,2H2,1H3,(H,9,10)(H2 ,14,15,16)/t4-,5-,6-,7-,8 +/m1/s1/f/h9,14-15H; BRGMHAYQAZFZDJ-AYXGEMCZDW |
CC(=O)N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[ CH](O)[CH]1O; CC(=O)NC1C(C(C(OC1O)COP(=O )(O)O)O)O; O=P(O)(O)OCC1OC(O)C(NC(=O)C)C (O)C1O; CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[ P](O)(O)=O)[C@@H](O)[C@@H]1O; CC(=O)N[C@ @H]1[C@H]([C@@H]([C@H](O[C@@H]1O)COP(=O) (O)O)O)O |
2-(acetylamino)-2-deoxy-6-O-phosphono-alpha-D-glucopyranose |
377 | 0AU | 0 | C9 H12 I N2 O9 P | InChI=1/C9H12IN2O9P/c10-3 -1-12(9(16)11-7(3)15)8-6( 14)5(13)4(21-8)2-20-22(17 ,18)19/h1,4-6,8,13-14H,2H 2,(H,11,15,16)(H2,17,18,1 9)/t4-,5-,6-,8-/m1/s1/f/h 11,17-18H; HXJLWCWPONZYNP-AKEJSHTLDN |
IC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2O)COP(=O )(O)O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)( O)=O)N2C=C(I)C(=O)NC2=O; O[C@H]1[C@@H](O )[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(I)C( =O)NC2=O; C1=C(C(=O)NC(=O)N1C2C(C(C(O2)C OP(=O)(O)O)O)O)I; C1=C(C(=O)NC(=O)N1[C@H ]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O )I |
5-iodouridine 5'-(dihydrogen phosphate) |
378 | 0AV | 0 | C11 H16 N5 O7 P | InChI=1/C11H16N5O7P/c1-21 -8-7(17)5(2-22-24(18,19)2 0)23-11(8)16-4-15-6-9(12) 13-3-14-10(6)16/h3-5,7-8, 11,17H,2H2,1H3,(H2,12,13, 14)(H2,18,19,20)/t5-,7-,8 -,11-/m1/s1/f/h18-19H,12H 2; TVGFEBXIZUYVFR-XNALEWAGDG |
CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n 2cnc3c(N)ncnc23; O=P(O)(O)OCC3OC(n2cnc1c (ncnc12)N)C(OC)C3O; CO[C@@H]1[C@H](O)[C@ @H](CO[P](O)(O)=O)O[C@H]1n2cnc3c(N)ncnc2 3; COC1C(C(OC1n2cnc3c2ncnc3N)COP(=O)(O)O )O; CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c 2ncnc3N)COP(=O)(O)O)O |
2'-O-methyladenosine 5'-(dihydrogen phosphate) |
379 | 0AW | 15 | C21 H19 N3 O2 S | InChI=1S/C21H19N3O2S/c22- 20(23)18-11-16(13-4-2-1-3 -5-13)19(27-18)12-24-21(2 5)15-6-7-17-14(10-15)8-9- 26-17/h1-7,10-11H,8-9,12H 2,(H3,22,23)(H,24,25); OKYRJCCVSZQTDE-UHFFFAOYSA-N |
c1ccc(cc1)c2cc(sc2CNC(=O)c3ccc4c(c3)CCO4 )C(=N)N; [H]/N=C(/c1cc(c(s1)CNC(=O)c2ccc 3c(c2)CCO3)c4ccccc4)\N; NC(=N)c1sc(CNC(= O)c2ccc3OCCc3c2)c(c1)c4ccccc4 |
~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide |
380 | 0AX | 1 | C34 H42 N4 O6 | InChI=1S/C34H42N4O6/c39-3 0(34(43)36-21-23-12-5-2-6 -13-23)26(19-25-15-9-17-3 5-31(25)40)37-32(41)27(18 -22-10-3-1-4-11-22)38-33( 42)29-20-24-14-7-8-16-28( 24)44-29/h2,5-8,12-14,16, 20,22,25-27,30,39H,1,3-4, 9-11,15,17-19,21H2,(H,35, 40)(H,36,43)(H,37,41)(H,3 8,42)/t25-,26-,27-,30+/m0 /s1; QBWBVQMSMXVSSF-NJBJSMFESA-N |
O[C@H]([C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H ](CC2CCCCC2)NC(=O)c3oc4ccccc4c3)C(=O)NCc 5ccccc5; c1ccc(cc1)CNC(=O)[C@@H]([C@H](C [C@@H]2CCCNC2=O)NC(=O)[C@H](CC3CCCCC3)NC (=O)c4cc5ccccc5o4)O; O[CH]([CH](C[CH]1CC CNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)c3oc4c cccc4c3)C(=O)NCc5ccccc5; c1ccc(cc1)CNC(= O)C(C(CC2CCCNC2=O)NC(=O)C(CC3CCCCC3)NC(= O)c4cc5ccccc5o4)O |
N-[(2S)-3-cyclohexyl-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide |
381 | 0AY DB06840 ZINC000169748490 |
0 | C9 H23 B N2 O2 | InChI=1S/C9H23BN2O2/c1-3- 13-10(14-4-2)9(12)7-5-6-8 -11/h9H,3-8,11-12H2,1-2H3 /t9-/m0/s1; FYUGRVWDCBMIQX-VIFPVBQESA-N |
CCOB(OCC)[CH](N)CCCCN; CCOB(OCC)[C@@H](N )CCCCN; O(B(OCC)C(N)CCCCN)CC; B(C(CCCCN) N)(OCC)OCC; B([C@H](CCCCN)N)(OCC)OCC |
diethyl [(1R)-1,5-diaminopentyl]boronate |
382 | 0AZ | 0 | C5 H9 N O3 | InChI=1S/C5H9NO3/c7-3-1-4 (5(8)9)6-2-3/h3-4,6-7H,1- 2H2,(H,8,9)/t3-,4-/m1/s1; PMMYEEVYMWASQN-QWWZWVQMSA-N |
C1C(CNC1C(=O)O)O; O[CH]1CN[CH](C1)C(O)=O ; O=C(O)C1NCC(O)C1; C1[C@H](CN[C@H]1C(=O )O)O; O[C@H]1CN[C@H](C1)C(O)=O |
(4R)-4-hydroxy-D-proline |
383 | 0B0 | 1 | C22 H26 N6 O | InChI=1S/C22H26N6O/c29-22 -19(26-16-6-2-1-3-7-16)9- 5-13-28(22)17-8-4-12-27(1 4-17)21-18-10-11-23-20(18 )24-15-25-21/h1-3,6-7,10- 11,15,17,19,26H,4-5,8-9,1 2-14H2,(H,23,24,25)/t17-, 19-/m1/s1; BYRYLAFNCJLOIQ-IEBWSBKVSA-N |
c1ccc(cc1)NC2CCCN(C2=O)C3CCCN(C3)c4c5cc[ nH]c5ncn4; c1ccc(cc1)N[C@@H]2CCCN(C2=O)[ C@@H]3CCCN(C3)c4c5cc[nH]c5ncn4; O=C1C(CC CN1C1CN(CCC1)c1ncnc2[NH]ccc21)Nc1ccccc1; O=C1[CH](CCCN1[CH]2CCCN(C2)c3ncnc4[nH]c cc34)Nc5ccccc5; O=C1[C@@H](CCCN1[C@@H]2C CCN(C2)c3ncnc4[nH]ccc34)Nc5ccccc5 |
(3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)[1,3'-bipiperidin]-2-one |
384 | 0B1 CHEMBL2169933 ZINC000095557316 |
1 | C21 H21 N3 O2 | InChI=1S/C21H21N3O2/c1-24 -20(25)12-19(23-21(24)22) 18-11-17(18)15-7-3-5-13(9 -15)14-6-4-8-16(10-14)26- 2/h3-10,12,17-18H,11H2,1- 2H3,(H2,22,23)/t17-,18-/m 0/s1; QECXNBWGUGUPSI-ROUUACIJSA-N |
CN1C(=O)C=C(N=C1N)C2CC2c3cccc(c3)c4cccc( c4)OC; COc1cccc(c1)c2cccc(c2)[CH]3C[CH]3 C4=CC(=O)N(C)C(=N4)N; O=C1C=C(N=C(N)N1C) C4CC4c3cccc(c2cccc(OC)c2)c3; CN1C(=O)C=C (N=C1N)[C@H]2C[C@H]2c3cccc(c3)c4cccc(c4) OC; COc1cccc(c1)c2cccc(c2)[C@@H]3C[C@@H] 3C4=CC(=O)N(C)C(=N4)N |
2-amino-6-[(1S,2R)-2-(3'-methoxybiphenyl-3-yl)cyclopropyl]-3-methylpyrimidin-4(3H)-one |
385 | 0B2 ZINC000098207783 |
0 | C12 H23 N O2 | InChI=1S/C12H23NO2/c1-9(8 -14)12(15)11(13)7-10-5-3- 2-4-6-10/h9-11,14H,2-8,13 H2,1H3/t9-,11+/m1/s1; OEWIJBYSGPNZTD-KOLCDFICSA-N |
C[C@H](CO)C(=O)[C@H](CC1CCCCC1)N; CC(CO) C(=O)C(CC1CCCCC1)N; O=C(C(N)CC1CCCCC1)C( C)CO; C[C@H](CO)C(=O)[C@@H](N)CC1CCCCC1; C[CH](CO)C(=O)[CH](N)CC1CCCCC1 |
(2S,4R)-2-amino-1-cyclohexyl-5-hydroxy-4-methylpentan-3-one |
386 | 0B3 CHEMBL3040447 ZINC000028827218 |
1 | C14 H19 N3 O | InChI=1S/C14H19N3O/c1-14( 9-8-11-6-4-3-5-7-11)10-12 (18)17(2)13(15)16-14/h3-7 H,8-10H2,1-2H3,(H2,15,16) /t14-/m1/s1; NHJCZSSEYRWDOJ-CQSZACIVSA-N |
C[C@]1(CC(=O)N(C(=N1)N)C)CCc2ccccc2; O=C 2N(C(=NC(CCc1ccccc1)(C2)C)N)C; CN1C(=O)C [C](C)(CCc2ccccc2)N=C1N; CN1C(=O)C[C@@]( C)(CCc2ccccc2)N=C1N; CC1(CC(=O)N(C(=N1)N )C)CCc2ccccc2 |
(6R)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5,6-dihydropyrimidin-4(3H)-one |
387 | 0B4 CHEMBL3040534 ZINC000095920555 |
1 | C15 H19 N3 O | InChI=1S/C15H19N3O/c1-15( 9-13(19)18(2)14(16)17-15) 12-8-11(12)10-6-4-3-5-7-1 0/h3-7,11-12H,8-9H2,1-2H3 ,(H2,16,17)/t11-,12+,15-/ m0/s1; YBXYDJCRBQOXMI-ZOWXZIJZSA-N |
C[C@]1(CC(=O)N(C(=N1)N)C)[C@@H]2C[C@H]2c 3ccccc3; CC1(CC(=O)N(C(=N1)N)C)C2CC2c3cc ccc3; CN1C(=O)C[C](C)(N=C1N)[CH]2C[CH]2c 3ccccc3; CN1C(=O)C[C@](C)(N=C1N)[C@@H]2C [C@H]2c3ccccc3; O=C3N(C(=NC(C2CC2c1ccccc 1)(C3)C)N)C |
(6S)-2-amino-3,6-dimethyl-6-[(1R,2R)-2-phenylcyclopropyl]-5,6-dihydropyrimidin-4(3H)-one |
388 | 0B5 CHEMBL4226994 |
1 | C19 H18 F5 N5 O3 | InChI=1S/C19H18F5N5O3/c1- 18(14(22)15(19(2,23)24)32 -17(25)29-18)10-5-9(3-4-1 1(10)21)28-16(30)12-6-27- 13(7-26-12)31-8-20/h3-7,1 4-15H,8H2,1-2H3,(H2,25,29 )(H,28,30)/t14-,15-,18+/m 0/s1; DKIWJWSKVCKJPV-RLFYNMQTSA-N |
CC1(C(C(OC(=N1)N)C(C)(F)F)F)c2cc(ccc2F)N C(=O)c3cnc(cn3)OCF; CC(F)(F)[C@H]1OC(=N[ C@@](C)([C@H]1F)c2cc(NC(=O)c3cnc(OCF)cn3 )ccc2F)N; C[C@]1([C@H]([C@H](OC(=N1)N)C( C)(F)F)F)c2cc(ccc2F)NC(=O)c3cnc(cn3)OCF; CC(F)(F)[CH]1OC(=N[C](C)([CH]1F)c2cc(NC (=O)c3cnc(OCF)cn3)ccc2F)N |
~{N}-[3-[(4~{R},5~{R},6~{S})-2-azanyl-6-[1,1-bis(fluoranyl)ethyl]-5-fluoranyl-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide |
389 | 0B6 CHEMBL4213486 |
1 | C19 H15 F2 N5 O2 | InChI=1S/C19H15F2N5O2/c1- 19(7-13(8-20)28-18(23)26- 19)14-6-12(3-4-15(14)21)2 5-17(27)16-5-2-11(9-22)10 -24-16/h2-7,10H,8H2,1H3,( H2,23,26)(H,25,27)/t19-/m 0/s1; ORHZQSYKGHHDOP-IBGZPJMESA-N |
C[C@]1(C=C(OC(=N1)N)CF)c2cc(ccc2F)NC(=O) c3ccc(cn3)C#N; C[C]1(C=C(CF)OC(=N1)N)c2c c(NC(=O)c3ccc(cn3)C#N)ccc2F; C[C@]1(C=C( CF)OC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc 2F; CC1(C=C(OC(=N1)N)CF)c2cc(ccc2F)NC(=O )c3ccc(cn3)C#N |
~{N}-[3-[(4~{S})-2-azanyl-6-(fluoranylmethyl)-4-methyl-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide |
390 | 0B7 | 7 | C21 H18 N4 O S | InChI=1S/C21H18N4OS/c22-2 0(23)18-11-16(13-4-2-1-3- 5-13)19(27-18)12-25-21(26 )15-7-6-14-8-9-24-17(14)1 0-15/h1-11,24H,12H2,(H3,2 2,23)(H,25,26); AWDSOCIOIXYPGZ-UHFFFAOYSA-N |
c1ccc(cc1)c2cc(sc2CNC(=O)c3ccc4cc[nH]c4c 3)C(=N)N; NC(=N)c1sc(CNC(=O)c2ccc3cc[nH] c3c2)c(c1)c4ccccc4; [H]/N=C(/c1cc(c(s1)C NC(=O)c2ccc3cc[nH]c3c2)c4ccccc4)\N |
~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-1~{H}-indole-6-carboxamide |
391 | 0B8 | 1 | C37 H30 N2 O8 | InChI=1S/C37H30N2O8/c1-20 -24(35(43)34-27(40)7-4-8- 28(34)41)14-15-26-31(20)3 6(44)39(37(45)38(26)2)19- 30(42)47-18-17-46-29-16-1 2-23-10-9-21-5-3-6-22-11- 13-25(29)33(23)32(21)22/h 3,5-6,9-16,40H,4,7-8,17-1 9H2,1-2H3; VGRDNFRONVWWKB-UHFFFAOYSA-N |
Cc1c(ccc2c1C(=O)N(C(=O)N2C)CC(=O)OCCOc3c cc4ccc5cccc6c5c4c3cc6)C(=O)C7=C(CCCC7=O) O; CN1C(=O)N(CC(=O)OCCOc2ccc3ccc4cccc5cc c2c3c45)C(=O)c6c(C)c(ccc16)C(=O)C7=C(O)C CCC7=O |
2-pyren-1-yloxyethyl 2-[1,5-dimethyl-2,4-bis(oxidanylidene)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazolin-3-yl]ethanoate |
392 | 0B9 CHEMBL5205957 |
1 | C22 H24 Cl F N6 O | InChI=1S/C22H24ClFN6O/c23 -14-8-15(24)10-17(9-14)28 -19(13-3-4-13)22(31)29-16 -2-1-7-30(11-16)21-18-5-6 -25-20(18)26-12-27-21/h5- 6,8-10,12-13,16,19,28H,1- 4,7,11H2,(H,29,31)(H,25,2 6,27)/t16-,19-/m1/s1; OETOLISJTPMUFM-VQIMIIECSA-N |
c1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)NC(=O)[C @@H](C4CC4)Nc5cc(cc(c5)Cl)F; Fc1cc(Cl)cc (N[CH](C2CC2)C(=O)N[CH]3CCCN(C3)c4ncnc5[ nH]ccc45)c1; Fc1cc(cc(Cl)c1)NC(C1CC1)C(= O)NC1CCCN(C1)c1ncnc2[NH]ccc12; Fc1cc(Cl) cc(N[C@H](C2CC2)C(=O)N[C@@H]3CCCN(C3)c4n cnc5[nH]ccc45)c1; c1c[nH]c2c1c(ncn2)N3CC CC(C3)NC(=O)C(C4CC4)Nc5cc(cc(c5)Cl)F |
(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide |
393 | 0BA | 1 | C29 H38 N6 O3 | InChI=1S/C29H38N6O3/c1-19 (2)24-28(8-3-9-28)16-35(2 4)14-20-5-6-21(23(36)13-2 0)27(37)31-15-29(38)10-4- 12-34(17-29)26-22-7-11-30 -25(22)32-18-33-26/h5-7,1 1,13,18-19,24,36,38H,3-4, 8-10,12,14-17H2,1-2H3,(H, 31,37)(H,30,32,33)/t24-,2 9+/m0/s1; KWHHOOQYPVRBOP-PWUYWRBVSA-N |
CC(C)[C@@H]1N(Cc2ccc(c(O)c2)C(=O)NC[C@]3 (O)CCCN(C3)c4ncnc5[nH]ccc45)CC16CCC6; CC (C)[CH]1N(Cc2ccc(c(O)c2)C(=O)NC[C]3(O)CC CN(C3)c4ncnc5[nH]ccc45)CC16CCC6; CC(C)C1 C2(CCC2)CN1Cc3ccc(c(c3)O)C(=O)NCC4(CCCN( C4)c5c6cc[nH]c6ncn5)O; CC(C)[C@H]1C2(CCC 2)CN1Cc3ccc(c(c3)O)C(=O)NC[C@@]4(CCCN(C4 )c5c6cc[nH]c6ncn5)O |
2-oxidanyl-N-[[(3R)-3-oxidanyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]-4-[[(3S)-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide |
394 | 0BB CHEMBL1807643 ZINC000072178162 |
1 | C21 H20 N2 O3 S | InChI=1S/C21H20N2O3S/c1-1 4-6-4-9-18-20(14)15(13-27 -18)12-23-17-8-3-2-7-16(1 7)22(21(23)26)11-5-10-19( 24)25/h2-4,6-9,13H,5,10-1 2H2,1H3,(H,24,25); WYBNXPWKJQJMLG-UHFFFAOYSA-N |
Cc1cccc2scc(CN3C(=O)N(CCCC(O)=O)c4ccccc3 4)c12; O=C(O)CCCN2c1ccccc1N(C2=O)Cc3c4c( cccc4sc3)C; Cc1cccc2c1c(cs2)CN3c4ccccc4N (C3=O)CCCC(=O)O |
4-{3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}butanoic acid |
395 | 0BC CHEMBL4210443 |
2 | C21 H18 N6 O3 S | InChI=1S/C21H18N6O3S/c1-3 -30-19-5-4-13(12(2)28)9-1 7(19)23-21(29)16-7-14(18- 10-31-11-22-18)6-15(8-16) 20-24-26-27-25-20/h4-11H, 3H2,1-2H3,(H,23,29)(H,24, 25,26,27); BCRZPXIIINLQPD-UHFFFAOYSA-N |
CCOc1ccc(cc1NC(=O)c2cc(cc(c2)c3n[nH]nn3) c4cscn4)C(C)=O; CCOc1ccc(cc1NC(=O)c2cc(c c(c2)c3n[nH]nn3)c4cscn4)C(=O)C |
~{N}-(5-ethanoyl-2-ethoxy-phenyl)-3-(2~{H}-1,2,3,4-tetrazol-5-yl)-5-(1,3-thiazol-4-yl)benzamide |
396 | 0BD ZINC000058632489 |
2 | C21 H40 O11 | InChI=1S/C21H40O11/c1-9(2 )5-11(6-10(3)4)29-20-18(2 8)16(26)19(13(8-23)31-20) 32-21-17(27)15(25)14(24)1 2(7-22)30-21/h9-28H,5-8H2 ,1-4H3/t12-,13+,14+,15-,1 6+,17-,18+,19+,20+,21+/m0 /s1; RCXNRCWFTSDLDY-RDEKNSNJSA-N |
CC(C)CC(CC(C)C)O[CH]1O[CH](CO)[CH](O[CH] 2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[C H]1O; CC(C)CC(CC(C)C)O[C@@H]1O[C@H](CO)[ C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O )[C@@H]2O)[C@H](O)[C@H]1O; CC(C)CC(CC(C) C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO )O[C@@H]2[C@H]([C@H]([C@@H]([C@@H](O2)CO )O)O)O)O)O; CC(C)CC(CC(C)C)OC1C(C(C(C(O1 )CO)OC2C(C(C(C(O2)CO)O)O)O)O)O |
3-methyl-1-(2-methylpropyl)butyl 4-O-beta-L-gulopyranosyl-beta-D-glucopyranoside; 2,6-dimethyl-4-heptyl 4-O-methyl-beta-D-glucopyranoside |
397 | 0BE | 3 | Be | InChI=1S/Be/q+2; PWOSZCQLSAMRQW-UHFFFAOYSA-N |
[Be+2]; [Be++] | BERYLLIUM |
398 | 0BF CHEMBL5075017 |
6 | C24 H23 Cl N2 O3 S | InChI=1S/C24H23ClN2O3S/c2 5-14-22(28)26-12-10-24(11 -13-26)27(23(29)16-31-24) 15-18-8-9-21(30-18)20-7-3 -5-17-4-1-2-6-19(17)20/h1 -9H,10-16H2; CQONNOYAHGRTDI-UHFFFAOYSA-N |
ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3oc(cc3)c4 cccc5ccccc45; c1ccc2c(c1)cccc2c3ccc(o3)C N4C(=O)CSC45CCN(CC5)C(=O)CCl |
8-(2-chloranylethanoyl)-4-[(5-naphthalen-1-ylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one |
399 | 0BG | 1 | C17 H20 N6 O | InChI=1S/C17H20N6O/c1-23( 17-14-7-8-19-16(14)21-12- 22-17)10-9-18-15(24)11-20 -13-5-3-2-4-6-13/h2-8,12, 20H,9-11H2,1H3,(H,18,24)( H,19,21,22); IALQDQHYKWZILI-UHFFFAOYSA-N |
O=C(CNc1ccccc1)NCCN(C)c1ncnc2[NH]ccc21; CN(CCNC(=O)CNc1ccccc1)c2c3cc[nH]c3ncn2; CN(CCNC(=O)CNc1ccccc1)c2ncnc3[nH]ccc23 |
N-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}-N~2~-phenylglycinamide |
400 | 0BH | 1 | C36 H44 N6 O3 S | InChI=1S/C36H44N6O3S/c1-2 4(2)33-35(11-4-12-35)21-4 2(33)19-25-8-9-28(29(43)1 6-25)34(44)38-20-36(45)13 -5-14-41(22-36)32-17-31(3 9-23-40-32)37-18-26-6-3-7 -30-27(26)10-15-46-30/h3, 6-10,15-17,23-24,33,43,45 H,4-5,11-14,18-22H2,1-2H3 ,(H,38,44)(H,37,39,40)/t3 3-,36+/m0/s1; FQPKMDSGULSMPX-MSEJLTFDSA-N |
CC(C)C1C2(CCC2)CN1Cc3ccc(c(c3)O)C(=O)NCC 4(CCCN(C4)c5cc(ncn5)NCc6cccc7c6ccs7)O; C C(C)[C@H]1C2(CCC2)CN1Cc3ccc(c(c3)O)C(=O) NC[C@@]4(CCCN(C4)c5cc(ncn5)NCc6cccc7c6cc s7)O; CC(C)[CH]1N(Cc2ccc(c(O)c2)C(=O)NC[ C]3(O)CCCN(C3)c4cc(NCc5cccc6sccc56)ncn4) CC17CCC7; CC(C)[C@@H]1N(Cc2ccc(c(O)c2)C( =O)NC[C@]3(O)CCCN(C3)c4cc(NCc5cccc6sccc5 6)ncn4)CC17CCC7 |
N-[[(3R)-1-[6-(1-benzothiophen-4-ylmethylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-4-[[(3S)-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide |