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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 12201 |  9WO ZINC000096124852 |
1 | C22 H22 N6 O | InChI=1S/C22H22N6O/c29-22 (20-12-16-4-1-2-6-18(16)2 5-20)24-17-5-3-11-28(14-1 7)21-13-19(26-27-21)15-7- 9-23-10-8-15/h1-2,4,6-10, 12-13,17,25H,3,5,11,14H2, (H,24,29)(H,26,27)/t17-/m 0/s1; ZFKKLBZXLNWYEO-KRWDZBQOSA-N |
O=C(N[CH]1CCCN(C1)c2[nH]nc(c2)c3ccncc3)c 4[nH]c5ccccc5c4; O=C(N[C@H]1CCCN(C1)c2[n H]nc(c2)c3ccncc3)c4[nH]c5ccccc5c4; c1ccc 2c(c1)cc([nH]2)C(=O)NC3CCCN(C3)c4cc(n[nH ]4)c5ccncc5; c2c1ccccc1nc2C(NC3CCCN(C3)c 4cc(nn4)c5ccncc5)=O; c1ccc2c(c1)cc([nH]2 )C(=O)N[C@H]3CCCN(C3)c4cc(n[nH]4)c5ccncc 5 |
N-{(3S)-1-[3-(pyridin-4-yl)-1H-pyrazol-5-yl]piperidin-3-yl}-1H-indole-2-carboxamide |
| 12202 |  9WP CHEMBL5172233 |
0 | C24 H25 F3 N2 O3 | InChI=1S/C24H25F3N2O3/c1- 15-21(23(31)28-17-8-6-16( 7-9-17)24(25,26)27)22-18( 19(30)10-11-20(22)32-15)1 4-29-12-4-2-3-5-13-29/h6- 11,30H,2-5,12-14H2,1H3,(H ,28,31); CCAKHVBCBLIIEV-UHFFFAOYSA-N |
Cc1oc2ccc(O)c(CN3CCCCCC3)c2c1C(=O)Nc4ccc (cc4)C(F)(F)F; c1cc(O)c(c2c(c(oc12)C)C(N c3ccc(cc3)C(F)(F)F)=O)CN4CCCCCC4; Cc1c(c 2c(o1)ccc(c2CN3CCCCCC3)O)C(=O)Nc4ccc(cc4 )C(F)(F)F |
4-[(azepan-1-yl)methyl]-5-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide |
| 12203 |  9WQ CHEMBL5070753 |
2 | C22 H14 Cl2 N2 O4 | InChI=1S/C22H14Cl2N2O4/c2 3-18-9-6-13(10-19(18)24)1 2-26-21(27)17-11-15(30-14 -4-2-1-3-5-14)7-8-16(17)2 0(25-26)22(28)29/h1-11H,1 2H2,(H,28,29); IQKNCBUBONVBNJ-UHFFFAOYSA-N |
OC(=O)C1=NN(Cc2ccc(Cl)c(Cl)c2)C(=O)c3cc( Oc4ccccc4)ccc13; c1ccc(cc1)Oc2ccc3c(c2)C (=O)N(N=C3C(=O)O)Cc4ccc(c(c4)Cl)Cl |
3-[(3,4-dichlorophenyl)methyl]-4-oxidanylidene-6-phenoxy-phthalazine-1-carboxylic acid |
| 12204 |  9WR CHEMBL4468642 |
3 | C22 H21 N O5 | InChI=1S/C22H21NO5/c1-13- 8-9-14(10-18(13)24)16-6-5 -7-17(23-16)21(25)15-11-1 9(26-2)22(28-4)20(12-15)2 7-3/h5-12,24H,1-4H3; BTWMVPMEPRQKQD-UHFFFAOYSA-N |
COc3cc(C(c1nc(ccc1)c2cc(c(cc2)C)O)=O)cc( c3OC)OC; COc1cc(cc(OC)c1OC)C(=O)c2cccc(n 2)c3ccc(C)c(O)c3; Cc1ccc(cc1O)c2cccc(n2) C(=O)c3cc(c(c(c3)OC)OC)OC |
[6-(3-hydroxy-4-methylphenyl)pyridin-2-yl](3,4,5-trimethoxyphenyl)methanone |
| 12205 |  9WS CHEMBL1078785 |
2 | C14 H10 Cl N3 O | InChI=1S/C14H10ClN3O/c15- 11-5-1-2-6-12(11)17-14(19 )10-9-16-18-8-4-3-7-13(10 )18/h1-9H,(H,17,19); CPQRFZBWMKEHSA-UHFFFAOYSA-N |
c1(cnn2c1cccc2)C(Nc3c(Cl)cccc3)=O; c1ccc (c(c1)NC(=O)c2cnn3c2cccc3)Cl; Clc1ccccc1 NC(=O)c2cnn3ccccc23 |
N-(2-chlorophenyl)pyrazolo[1,5-a]pyridine-3-carboxamide |
| 12206 |  9WT CHEMBL388266 ZINC000003871923 |
1 | C19 H25 N6 O5 S2 | InChI=1S/C19H24N6O5S2/c1- 25(5-3-4-6-25)7-10-8-31-1 7-13(16(27)24(17)14(10)18 (28)29)22-15(26)12(23-30- 2)11-9-32-19(20)21-11/h9, 13,17H,3-8H2,1-2H3,(H3-,2 0,21,22,26,28,29)/p+1/b23 -12-/t13-,17-/m1/s1; HVFLCNVBZFFHBT-ZKDACBOMSA-O |
C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)C(=N OC)c4csc(n4)N)SC2)C(=O)O; CON=C(C(=O)N[C H]1[CH]2SCC(=C(N2C1=O)C(O)=O)C[N+]3(C)CC CC3)c4csc(N)n4; CO\N=C(/C(=O)N[C@H]1[C@H ]2SCC(=C(N2C1=O)C(O)=O)C[N+]3(C)CCCC3)c4 csc(N)n4; C[N+]1(CCCC1)CC2=C(N3[C@@H]([C @@H](C3=O)NC(=O)/C(=N\OC)/c4csc(n4)N)SC2 )C(=O)O |
Cefepime |
| 12207 |  9WU |
2 | C29 H29 F N10 O | InChI=1S/C29H29FN10O/c1-4 -26(41)36-29(2,22-5-7-24( 30)8-6-22)23-15-31-28(32- 16-23)39-11-9-38(10-12-39 )27-25-13-20(18-40(25)35- 19-33-27)21-14-34-37(3)17 -21/h4-8,13-19H,1,9-12H2, 2-3H3,(H,36,41)/t29-/m0/s 1; PVJDYQRJYQAVQX-LJAQVGFWSA-N |
C[C@](c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c 4c5cc(cn5ncn4)c6cnn(c6)C)NC(=O)C=C; Cn1c c(cn1)c2cn3ncnc(N4CCN(CC4)c5ncc(cn5)[C]( C)(NC(=O)C=C)c6ccc(F)cc6)c3c2; CC(c1ccc( cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn 4)c6cnn(c6)C)NC(=O)C=C; Cn1cc(cn1)c2cn3n cnc(N4CCN(CC4)c5ncc(cn5)[C@@](C)(NC(=O)C =C)c6ccc(F)cc6)c3c2 |
~{N}-[(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]prop-2-enamide |
| 12208 |  9WV |
0 | C6 H13 N3 O3 | InChI=1S/C6H13N3O3/c7-2-1 -5(10)9-4(3-8)6(11)12/h4H ,1-3,7-8H2,(H,9,10)(H,11, 12)/t4-/m0/s1; GCVUIVWSQPUJMO-BYPYZUCNSA-N |
C(CN)C(=O)N[C@@H](CN)C(=O)O; C(CN)C(=O)N C(CN)C(=O)O; NCCC(=O)N[CH](CN)C(O)=O; NC CC(=O)N[C@@H](CN)C(O)=O; NCC(NC(=O)CCN)C (O)=O |
beta-alanyl-3-amino-L-alanine |
| 12209 |  9WW |
1 | C34 H27 Cl F4 N8 O4 S | InChI=1S/C34H27ClF4N8O4S/ c1-45-30-26(11-10-22(35)2 8(30)32(43-45)44-52(2,50) 51)47-33(41-23-8-4-3-6-20 (23)34(47)49)24(14-17-12- 18(36)15-19(37)13-17)40-2 7(48)16-46-25-9-5-7-21(25 )29(42-46)31(38)39/h3-13, 15,24,31,42H,14,16H2,1-2H 3,(H,40,48)(H,43,44)/t24- /m0/s1; WXURJWPPZGLQHY-DEOSSOPVSA-N |
CS(=O)(=O)Nc1nn(C)c2c1c(Cl)ccc2N1C(=O)c2 ccccc2N=C1C(Cc1cc(F)cc(F)c1)NC(=O)CN1NC( =C2C=CC=C21)C(F)F; Cn1nc(N[S](C)(=O)=O)c 2c(Cl)ccc(N3C(=O)c4ccccc4N=C3[CH](Cc5cc( F)cc(F)c5)NC(=O)Cn6[nH]c(C(F)F)c7cccc67) c12; Cn1c2c(ccc(c2c(n1)NS(=O)(=O)C)Cl)N3 C(=O)c4ccccc4N=C3[C@H](Cc5cc(cc(c5)F)F)N C(=O)Cn6c-7cccc7c([nH]6)C(F)F; Cn1c2c(cc c(c2c(n1)NS(=O)(=O)C)Cl)N3C(=O)c4ccccc4N =C3C(Cc5cc(cc(c5)F)F)NC(=O)Cn6c-7cccc7c( [nH]6)C(F)F; Cn1nc(N[S](C)(=O)=O)c2c(Cl) ccc(N3C(=O)c4ccccc4N=C3[C@H](Cc5cc(F)cc( F)c5)NC(=O)Cn6[nH]c(C(F)F)c7cccc67)c12 |
N-[(1S)-1-(3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-indazol-7-yl}-4-oxo-3,4-dihydroquinazolin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(3aM)-3-(difluoromethyl)cyclopenta[c]pyrazol-1(2H)-yl]acetamide |
| 12210 |  9WX |
4 | C23 H25 N5 O6 S | InChI=1S/C23H25N5O6S/c1-4 -34-22(29)14-27-13-21(25- 15-27)35(30,31)28-8-7-20- 23(28)26-17(12-24-20)6-5- 16-9-18(32-2)11-19(10-16) 33-3/h7-13,15H,4-6,14H2,1 -3H3; GMHRLLCUAFMSGQ-UHFFFAOYSA-N |
CCOC(=O)Cn1cc(nc1)S(=O)(=O)n2ccc3c2nc(cn 3)CCc4cc(cc(c4)OC)OC; CCOC(=O)Cn1cnc(c1) [S](=O)(=O)n2ccc3ncc(CCc4cc(OC)cc(OC)c4) nc23; CCOC(Cn1cnc(c1)S(=O)(=O)n3c2nc(cnc 2cc3)CCc4cc(cc(c4)OC)OC)=O |
ethyl [4-({3-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-5-yl}sulfonyl)-1H-imidazol-1-yl]acetate |
| 12211 |  9WY |
2 | C17 H21 N4 O9 P | InChI=1S/C17H21N4O9P/c1-7 -3-9-10(4-8(7)2)21(15-13( 18-9)16(25)20-17(26)19-15 )5-11(23)14(12(24)6-22)30 -31(27,28)29/h3-4,11-12,1 4,22-24H,5-6H2,1-2H3,(H,2 0,25,26)(H2,27,28,29)/t11 ?,12-,14+/m1/s1; XTUPYSORVVXTTQ-AOUZGSJDSA-N |
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH]( O[P](O)(O)=O)[CH](O)CO)c2cc1C; Cc1cc2c(c c1C)N(C3=NC(=O)NC(=O)C3=N2)CC([C@@H]([C@ @H](CO)O)OP(=O)(O)O)O; Cc1cc2c(cc1C)N(C3 =NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)OP(=O)(O) O)O; Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O )[C@H](O[P](O)(O)=O)[C@H](O)CO)c2cc1C; C 1=3C(=Nc2c(N1CC(C(C(CO)O)OP(O)(O)=O)O)cc (c(C)c2)C)C(=O)NC(N=3)=O |
1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-3-O-phosphono-D-ribitol |
| 12212 |  9WZ |
2 | C14 H20 O8 | InChI=1S/C14H20O8/c15-4-3 -8-1-2-10(9(18)5-8)21-14( 7-17)13(20)12(19)11(6-16) 22-14/h1-2,5,11-13,15-20H ,3-4,6-7H2/t11-,12-,13+,1 4-/m1/s1; CNXXGYXVIZNKJW-YIYPIFLZSA-N |
OCCc1ccc(O[C]2(CO)O[CH](CO)[CH](O)[CH]2O )c(O)c1; c1cc(c(cc1CCO)O)O[C@]2([C@H]([C @@H]([C@H](O2)CO)O)O)CO; OCCc1ccc(O[C@]2 (CO)O[C@H](CO)[C@@H](O)[C@@H]2O)c(O)c1; c1cc(c(cc1CCO)O)OC2(C(C(C(O2)CO)O)O)CO |
2-hydroxy-4-(2-hydroxyethyl)phenyl beta-D-fructofuranoside; (2~{S},3~{S},4~{S},5~{R})-2-[4-(2-hydroxyethyl)-2-oxidanyl-phenoxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol; 2-hydroxy-4-(2-hydroxyethyl)phenyl beta-D-fructoside; 2-hydroxy-4-(2-hydroxyethyl)phenyl D-fructoside; 2-hydroxy-4-(2-hydroxyethyl)phenyl fructoside |
| 12213 |  9X0 CHEMBL549020 |
4 | C17 H19 N O3 | InChI=1S/C17H19NO3/c19-14 -10-16(21-15-9-5-4-8-13(1 4)15)17(20)18-11-12-6-2-1 -3-7-12/h4-5,8-10,12H,1-3 ,6-7,11H2,(H,18,20); ZNVNVRHEGZKDAE-UHFFFAOYSA-N |
O=C(NCC1CCCCC1)C2=CC(=O)c3ccccc3O2; c13c (cccc1)C(=O)C=C(C(NCC2CCCCC2)=O)O3; c1cc c2c(c1)C(=O)C=C(O2)C(=O)NCC3CCCCC3 |
N-(cyclohexylmethyl)-4-oxo-4H-1-benzopyran-2-carboxamide |
| 12214 |  9X1 CHEMBL1181829 ZINC000028475173 |
2 | C46 H38 Cl2 N4 | InChI=1S/C46H38Cl2N4/c1-4 9(39-23-19-37(47)20-24-39 )43-27-29-51(45-9-5-3-7-4 1(43)45)31-33-11-15-35(16 -12-33)36-17-13-34(14-18- 36)32-52-30-28-44(42-8-4- 6-10-46(42)52)50(2)40-25- 21-38(48)22-26-40/h3-30H, 31-32H2,1-2H3/q+2; QGYGTMZEJNOHNU-UHFFFAOYSA-N |
CN(c1ccc(cc1)Cl)c2cc[n+](c3c2cccc3)Cc4cc c(cc4)c5ccc(cc5)C[n+]6ccc(c7c6cccc7)N(C) c8ccc(cc8)Cl; c1(ccc(Cl)cc1)N(C)c2cc[n+] (c3c2cccc3)Cc4ccc(cc4)c8ccc(C[n+]5ccc(c6 c5cccc6)N(C)c7ccc(cc7)Cl)cc8; CN(c1ccc(C l)cc1)c2cc[n+](Cc3ccc(cc3)c4ccc(C[n+]5cc c(N(C)c6ccc(Cl)cc6)c7ccccc57)cc4)c8ccccc 28 |
1,1'-[[1,1'-biphenyl]-4,4'-diylbis(methylene)]bis{4-[(4-chlorophenyl)(methyl)amino]quinolin-1-ium}; TCD-717 |
| 12215 |  9X2 |
1 | C26 H33 N7 O3 | InChI=1S/C26H33N7O3/c34-2 4(21-6-3-9-27-21)30-16-17 -7-12-33(13-8-17)26(36)32 -23-22(28-10-11-29-23)25( 35)31-20-14-18-4-1-2-5-19 (18)15-20/h1-2,4-5,10-11, 17,20-21,27H,3,6-9,12-16H 2,(H,30,34)(H,31,35)(H,29 ,32,36)/t21-/m0/s1; QNPSQJVBCHAUGT-NRFANRHFSA-N |
c1ccc2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)N 4CCC(CC4)CNC(=O)C5CCCN5; c1ccc2c(c1)CC(C 2)NC(=O)c3c(nccn3)NC(=O)N4CCC(CC4)CNC(=O )[C@@H]5CCCN5; O=C(NCC1CCN(CC1)C(=O)Nc2n ccnc2C(=O)NC3Cc4ccccc4C3)[CH]5CCCN5; O=C (NCC1CCN(CC1)C(=O)Nc2nccnc2C(=O)NC3Cc4cc ccc4C3)[C@@H]5CCCN5 |
~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-3-[[4-[[[(2~{S})-pyrrolidin-2-yl]carbonylamino]methyl]piperidin-1-yl]carbonylamino]pyrazine-2-carboxamide |
| 12216 |  9X3 ZINC000020230819 |
1 | C13 H20 N2 O | InChI=1S/C13H20N2O/c1-14- 10-12-3-2-4-13(9-12)11-15 -5-7-16-8-6-15/h2-4,9,14H ,5-8,10-11H2,1H3; JZMYRFZAMCXUIF-UHFFFAOYSA-N |
CNCc1cccc(c1)CN2CCOCC2; CNCc1cccc(CN2CCO CC2)c1; O2CCN(Cc1cc(ccc1)CNC)CC2 |
N-methyl-1-[3-(morpholin-4-ylmethyl)phenyl]methanamine |
| 12217 |  9X4 |
1 | C25 H25 N5 O3 | InChI=1S/C25H25N5O3/c1-13 -12-28-24(33-13)25(2,3)8- 7-14-5-6-17-15-10-16(11-1 5)30-20(23(32)27-4)19(21( 26)31)29-22(30)18(17)9-14 /h5-6,9,12,15-16H,10-11H2 ,1-4H3,(H2,26,31)(H,27,32 )/t15-,16+; BVQAJAHFWBYNPF-IYBDPMFKSA-N |
Cc1cnc(o1)C(C)(C)C#Cc2ccc3c(c2)-c4nc(c(n 4C5CC3C5)C(=O)NC)C(=O)N; CNC(=O)c1n2C3CC (C3)c4ccc(cc4c2nc1C(N)=O)C#CC(C)(C)c5oc( C)cn5; c5c2c(c1nc(C(=O)N)c(n1C3CC2C3)C(N C)=O)cc(C#CC(c4oc(cn4)C)(C)C)c5 |
(5s,7s)-N~3~-methyl-10-[3-methyl-3-(5-methyl-1,3-oxazol-2-yl)but-1-yn-1-yl]-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide |
| 12218 |  9X5 |
1 | C15 H13 N | InChI=1S/C15H13N/c1-11-13 -7-4-5-9-15(13)14-8-3-2-6 -12(14)10-16-11/h2-9H,10H 2,1H3; SXTIUHLTWSXWRK-UHFFFAOYSA-N |
CC1=NCc2ccccc2c3ccccc13; CC1=NCc2ccccc2- c3c1cccc3 |
5-methyl-7~{H}-benzo[d][2]benzazepine |
| 12219 |  9X6 CHEMBL1570500 ZINC000001646642 |
1 | C4 H6 O4 S | InChI=1S/C4H6O4S/c5-3(6)1 -9-2-4(7)8/h1-2H2,(H,5,6) (H,7,8); UVZICZIVKIMRNE-UHFFFAOYSA-N |
C(C(=O)O)SCC(=O)O; O=C(O)CSCC(=O)O; OC(= O)CSCC(O)=O |
thiodiglycolic acid; 2-(2-hydroxy-2-oxoethylsulfanyl)ethanoic acid |
| 12220 |  9X7 CHEMBL173373 DB05869 ZINC000001679741 |
20 | C5 H8 O3 | InChI=1S/C5H8O3/c1-3-8-5( 7)4(2)6/h3H2,1-2H3; XXRCUYVCPSWGCC-UHFFFAOYSA-N |
CCOC(=O)C(C)=O; CCOC(=O)C(=O)C | ethyl 2-oxopropanoate |
| 12221 |  9X8 |
1 | C17 H25 N5 O14 P2 S | InChI=1S/C17H25N5O14P2S/c 1-6(39)33-13-11(24)8(35-1 7(13)26)3-32-38(29,30)36- 37(27,28)31-2-7-10(23)12( 25)16(34-7)22-5-21-9-14(1 8)19-4-20-15(9)22/h4-5,7- 8,10-13,16-17,23-26H,2-3H 2,1H3,(H,27,28)(H,29,30)( H2,18,19,20)/t7-,8-,10-,1 1-,12-,13-,16-,17+/m1/s1; KCGNVGFYYIVLLI-DLFWLGJNSA-N |
CC(=S)O[C@@H]1[C@@H]([C@H](O[C@@H]1O)COP (=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@ @H](O2)n3cnc4c3ncnc4N)O)O)O; CC(=S)O[CH] 1[CH](O)O[CH](CO[P](O)(=O)O[P](O)(=O)OC[ CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34 )[CH]1O; CC(=S)OC1C(C(OC1O)COP(=O)(O)OP( =O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O; CC(=S)O[C@H]1[C@@H](O)O[C@H](CO[P](O)(= O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@ H]2O)n3cnc4c(N)ncnc34)[C@H]1O |
thioacetyl-ADP-ribose |
| 12222 |  9X9 CHEMBL4513418 |
1 | C11 H13 N9 O2 | InChI=1S/C11H13N9O2/c1-22 -11-16-2-4(3-17-11)5-7(12 )19-8(13)6(18-5)9(21)20-1 0(14)15/h2-3H,1H3,(H4,12, 13,19)(H4,14,15,20,21); XFGYFQDKMRBURI-UHFFFAOYSA-N |
COc1ncc(cn1)c2nc(c(N)nc2N)C(=O)NC(N)=N; COc1ncc(cn1)c2c(nc(c(n2)C(=O)NC(=N)N)N)N ; [H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cnc(nc 2)OC)N)N |
3,5-bis(azanyl)-N-carbamimidoyl-6-(2-methoxypyrimidin-5-yl)pyrazine-2-carboxamide |
| 12223 |  9XA CHEMBL4162788 |
16 | C23 H31 Cl N6 O3 S | InChI=1S/C23H31ClN6O3S/c1 -23(2,3)34(31,32)19-15-30 -17(16-11-20(24)27-21(25) 12-16)14-26-22(30)13-18(1 9)33-10-9-29-7-5-28(4)6-8 -29/h11-15H,5-10H2,1-4H3, (H2,25,27); PIIVPMZRLRQOTG-UHFFFAOYSA-N |
CC(C)(C)S(=O)(=O)c1cn2c(cc1OCCN3CCN(CC3) C)ncc2c4cc(nc(c4)Cl)N; c14n(cc(c(c1)OCCN 2CCN(CC2)C)S(C(C)(C)C)(=O)=O)c(c3cc(N)nc (c3)Cl)cn4; CN1CCN(CCOc2cc3ncc(n3cc2[S]( =O)(=O)C(C)(C)C)c4cc(N)nc(Cl)c4)CC1 |
4-{6-(tert-butylsulfonyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl}-6-chloropyridin-2-amine |
| 12224 |  9XB ZINC000255193423 |
1 | C35 H61 N O7 | InChI=1S/C35H61NO7/c1-9-1 1-25(36(7)8)19-27-13-15-2 9(39-27)21(3)33-22(4)30-1 7-18-32(42-30)24(6)34(37) 41-26(12-10-2)20-28-14-16 -31(40-28)23(5)35(38)43-3 3/h21-33H,9-20H2,1-8H3/t2 1-,22-,23+,24-,25-,26+,27 +,28+,29-,30+,31-,32-,33+ /m1/s1; AHOIPAFUOXGGQB-IKNPUDIKSA-N |
CCC[CH]1C[CH]2CC[CH](O2)[CH](C)C(=O)O[CH ]([CH](C)[CH]3CC[CH](C[CH](CCC)N(C)C)O3) [CH](C)[CH]4CC[CH](O4)[CH](C)C(=O)O1; CC C[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C(=O)O [C@H]([C@@H]([C@@H]3CC[C@@H](O3)[C@H](C( =O)O1)C)C)[C@H](C)[C@H]4CC[C@H](O4)C[C@@ H](CCC)N(C)C)C; CCC[C@H]1C[C@@H]2CC[C@@H ](O2)[C@H](C)C(=O)O[C@@H]([C@H](C)[C@H]3 CC[C@@H](C[C@@H](CCC)N(C)C)O3)[C@H](C)[C @@H]4CC[C@@H](O4)[C@@H](C)C(=O)O1; CCCC1 CC2CCC(O2)C(C(=O)OC(C(C3CCC(O3)C(C(=O)O1 )C)C)C(C)C4CCC(O4)CC(CCC)N(C)C)C |
Pamamycin 607 |
| 12225 |  9XC CHEMBL4456193 |
1 | C12 H15 N9 O3 | InChI=1S/C12H15N9O3/c1-23 -10-4(3-17-12(21-10)24-2) 5-7(13)19-8(14)6(18-5)9(2 2)20-11(15)16/h3H,1-2H3,( H4,13,14,19)(H4,15,16,20, 22); CDFUEJXDMOJTBY-UHFFFAOYSA-N |
[H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cnc(nc2O C)OC)N)N; COc1ncc(c(OC)n1)c2nc(c(N)nc2N) C(=O)NC(N)=N; COc1c(cnc(n1)OC)c2c(nc(c(n 2)C(=O)NC(=N)N)N)N |
3,5-bis(azanyl)-N-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide |
| 12226 |  9XE CHEMBL3741741 ZINC000146824773 |
1 | C23 H17 F3 N2 O3 | InChI=1S/C23H17F3N2O3/c1- 13-21(28-20-10-18(30-2)7- 8-19(20)22(13)29)16-9-15( 11-27-12-16)14-3-5-17(6-4 -14)31-23(24,25)26/h3-12H ,1-2H3,(H,28,29); ZZCQNODHORIHJA-UHFFFAOYSA-N |
CC1=C(Nc2cc(ccc2C1=O)OC)c3cc(cnc3)c4ccc( cc4)OC(F)(F)F; COc1ccc2c(NC(=C(C)C2=O)c3 cncc(c3)c4ccc(OC(F)(F)F)cc4)c1 |
7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]-1~{H}-quinolin-4-one |
| 12227 |  9XF CHEMBL4473654 |
1 | C14 H13 N7 O2 | InChI=1S/C14H13N7O2/c15-1 1-9(8-5-6-3-1-2-4-7(6)23- 8)19-10(12(16)20-11)13(22 )21-14(17)18/h1-5H,(H4,15 ,16,20)(H4,17,18,21,22); ZKLNPUKNSARQMG-UHFFFAOYSA-N |
c1ccc2c(c1)cc(o2)c3c(nc(c(n3)C(=O)NC(=N) N)N)N; NC(=N)NC(=O)c1nc(c(N)nc1N)c2oc3cc ccc3c2; [H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2 cc3ccccc3o2)N)N |
3,5-bis(azanyl)-6-(1-benzofuran-2-yl)-N-carbamimidoyl-pyrazine-2-carboxamide |
| 12228 |  9XG CHEMBL1339734 ZINC000002039769 |
2 | C13 H13 N | InChI=1S/C13H13N/c1-11-6- 5-9-13(10-11)14-12-7-3-2- 4-8-12/h2-10,14H,1H3; TWPMMLHBHPYSMT-UHFFFAOYSA-N |
Cc1cccc(c1)Nc2ccccc2; Cc1cccc(Nc2ccccc2) c1 |
3-methyl-N-phenylaniline |
| 12229 |  9XH CHEMBL1814633 ZINC000014949370 |
7 | C29 H30 F2 N4 O2 | InChI=1S/C29H30F2N4O2/c30 -24-9-5-20(6-10-24)28(21- 7-11-25(31)12-8-21)34-15- 13-33(14-16-34)27(36)17-2 6(32)29(37)35-18-22-3-1-2 -4-23(22)19-35/h1-12,26,2 8H,13-19,32H2/t26-/m0/s1; ZKIQFLSGMMYCGS-SANMLTNESA-N |
N[CH](CC(=O)N1CCN(CC1)C(c2ccc(F)cc2)c3cc c(F)cc3)C(=O)N4Cc5ccccc5C4; N[C@@H](CC(= O)N1CCN(CC1)C(c2ccc(F)cc2)c3ccc(F)cc3)C( =O)N4Cc5ccccc5C4; c1ccc2c(c1)CN(C2)C(=O) C(CC(=O)N3CCN(CC3)C(c4ccc(cc4)F)c5ccc(cc 5)F)N; c1ccc2c(c1)CN(C2)C(=O)[C@H](CC(=O )N3CCN(CC3)C(c4ccc(cc4)F)c5ccc(cc5)F)N |
(2~{S})-2-azanyl-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butane-1,4-dione |
| 12230 |  9XI |
1 | C23 H20 N2 O5 | InChI=1S/C23H20N2O5/c1-13 -15(21(28)20-17(26)9-6-10 -18(20)27)11-12-16-19(13) 22(29)25(23(30)24(16)2)14 -7-4-3-5-8-14/h3-5,7-8,11 -12,26H,6,9-10H2,1-2H3; WMCOSXYONDITDX-UHFFFAOYSA-N |
Cc1c(ccc2c1C(=O)N(C(=O)N2C)c3ccccc3)C(=O )C4=C(CCCC4=O)O; CN1C(=O)N(C(=O)c2c(C)c( ccc12)C(=O)C3=C(O)CCCC3=O)c4ccccc4 |
1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2,4-dione |
| 12231 |  9XJ CHEMBL4093769 |
1 | C17 H19 Cl N6 O | InChI=1S/C17H19ClN6O/c18- 12-2-1-3-13(8-12)25-17-14 -15(19)21-10-22-16(14)24( 23-17)9-11-4-6-20-7-5-11/ h1-3,8,10-11,20H,4-7,9H2, (H2,19,21,22); HYRFAZNYCCTVKT-UHFFFAOYSA-N |
C1C(CCNC1)Cn2nc(c3c2ncnc3N)Oc4cccc(c4)Cl ; Nc1ncnc2n(CC3CCNCC3)nc(Oc4cccc(Cl)c4)c 12; c1cc(cc(c1)Cl)Oc2c3c(ncnc3n(n2)CC4CC NCC4)N |
3-(3-chlorophenoxy)-1-[(piperidin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
| 12232 |  9XK CHEMBL1257064 ZINC000002719689 |
5 | C22 H18 N4 O2 S3 | InChI=1S/C22H18N4O2S3/c1- 13-7-8-15-17(11-13)31-21( 23-15)25-18(27)12-30-22-2 4-16-9-10-29-19(16)20(28) 26(22)14-5-3-2-4-6-14/h2- 8,11H,9-10,12H2,1H3,(H,23 ,25,27); WRKPZSMRWPJJDH-UHFFFAOYSA-N |
Cc1ccc2nc(NC(=O)CSC3=NC4=C(SCC4)C(=O)N3c 5ccccc5)sc2c1; Cc1ccc2c(c1)sc(n2)NC(=O)C SC3=NC4=C(C(=O)N3c5ccccc5)SCC4 |
~{N}-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxidanylidene-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]ethanamide |
| 12233 |  9XL |
4 | C26 H29 Cl N6 O5 | InChI=1S/C26H29ClN6O5/c27 -23-18-6-10-33(25(18)31-1 4-30-23)20-12-17(21(34)22 (20)35)13-32(9-7-19(28)26 (37)38)8-2-4-15-3-1-5-16( 11-15)24(29)36/h1,3,5-6,1 0-11,14,17,19-22,34-35H,7 -9,12-13,28H2,(H2,29,36)( H,37,38)/t17-,19+,20-,21- ,22+/m1/s1; JIYDUPLVTSNGNC-BLCKVISQSA-N |
c1cc(cc(c1)C(=O)N)C#CCN(CCC(C(=O)O)N)CC2 CC(C(C2O)O)n3ccc4c3ncnc4Cl; NC(=O)c1cccc (c1)C#CCN(CCC(N)C(=O)O)CC1CC(C(O)C1O)n1c cc2c1ncnc2Cl; c1cc(cc(c1)C(=O)N)C#CCN(CC [C@@H](C(=O)O)N)C[C@H]2C[C@H]([C@@H]([C@ @H]2O)O)n3ccc4c3ncnc4Cl; N[CH](CCN(CC#Cc 1cccc(c1)C(N)=O)C[CH]2C[CH]([CH](O)[CH]2 O)n3ccc4c(Cl)ncnc34)C(O)=O; N[C@@H](CCN( CC#Cc1cccc(c1)C(N)=O)C[C@H]2C[C@H]([C@H] (O)[C@@H]2O)n3ccc4c(Cl)ncnc34)C(O)=O |
(2S)-2-amino-4-([3-(3-carbamoylphenyl)prop-2-yn-1-yl]{[(1R,2R,3S,4R)-4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methyl}amino)butanoic acid |
| 12234 |  9XM |
3 | C36 H38 Br Cl N10 O8 S | InChI=1S/C36H38BrClN10O8S /c37-26-18-28-25(17-27(26 )38)34(51)47(20-42-28)19- 24(49)16-29-30(6-3-7-39-2 9)56-36(53)45-57(54,55)48 -12-10-46(11-13-48)35(52) 44-32-31(40-8-9-41-32)33( 50)43-23-14-21-4-1-2-5-22 (21)15-23/h1-2,4-5,8-9,17 -18,20,23,29-30,39H,3,6-7 ,10-16,19H2,(H,43,50)(H,4 5,53)(H,41,44,52)/t29-,30 +/m1/s1; LACGGYFSTYXEOM-IHLOFXLRSA-N |
c1ccc2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)N 4CCN(CC4)S(=O)(=O)NC(=O)O[C@H]5CCCN[C@@H ]5CC(=O)CN6C=Nc7cc(c(cc7C6=O)Cl)Br; c1cc c2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)N4CCN (CC4)S(=O)(=O)NC(=O)OC5CCCNC5CC(=O)CN6C= Nc7cc(c(cc7C6=O)Cl)Br; Clc1cc2C(=O)N(CC( =O)C[CH]3NCCC[CH]3OC(=O)N[S](=O)(=O)N4CC N(CC4)C(=O)Nc5nccnc5C(=O)NC6Cc7ccccc7C6) C=Nc2cc1Br; Clc1cc2C(=O)N(CC(=O)C[C@H]3N CCC[C@@H]3OC(=O)N[S](=O)(=O)N4CCN(CC4)C( =O)Nc5nccnc5C(=O)NC6Cc7ccccc7C6)C=Nc2cc1 Br |
[(2~{R},3~{S})-2-[3-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanylidene-propyl]piperidin-3-yl] ~{N}-[4-[[3-(2,3-dihydro-1~{H}-inden-2-ylcarbamoyl)pyrazin-2-yl]carbamoyl]piperazin-1-yl]sulfonylcarbamate |
| 12235 |  9XN |
1 | H4 N O2 P S | InChI=1S/H4NO2PS/c1-4(2,3 )5/h(H4,1,2,3,5); RJBIAAZJODIFHR-UHFFFAOYSA-N |
N[P](O)(O)=S; NP(=S)(O)O | Phosphoramidothioic O,O-acid |
| 12236 |  9XO |
1 | C28 H31 F N10 | InChI=1S/C28H31FN10/c1-28 (35(2)3,22-5-7-24(29)8-6- 22)23-15-30-27(31-16-23)3 8-11-9-37(10-12-38)26-25- 13-20(18-39(25)34-19-32-2 6)21-14-33-36(4)17-21/h5- 8,13-19H,9-12H2,1-4H3/t28 -/m0/s1; UDARLCIFKQITPT-NDEPHWFRSA-N |
CC(c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5 cc(cn5ncn4)c6cnn(c6)C)N(C)C; C[C@](c1ccc (cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5nc n4)c6cnn(c6)C)N(C)C; CN(C)[C](C)(c1ccc(F )cc1)c2cnc(nc2)N3CCN(CC3)c4ncnn5cc(cc45) c6cnn(C)c6; CN(C)[C@@](C)(c1ccc(F)cc1)c2 cnc(nc2)N3CCN(CC3)c4ncnn5cc(cc45)c6cnn(C )c6 |
(1~{S})-1-(4-fluorophenyl)-~{N},~{N}-dimethyl-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine |
| 12237 |  9XP CHEMBL4086945 |
1 | C15 H17 Cl N6 | InChI=1S/C15H17ClN6/c1-15 (2,3)22-14-11(12(17)18-8- 19-14)13(21-22)20-10-6-4- 5-9(16)7-10/h4-8H,1-3H3,( H,20,21)(H2,17,18,19); GOBSWYSUEYZTQX-UHFFFAOYSA-N |
CC(C)(C)n1c2c(c(ncn2)N)c(n1)Nc3cccc(c3)C l; C(n2nc(c1c2ncnc1N)Nc3cccc(Cl)c3)(C)(C )C; CC(C)(C)n1nc(Nc2cccc(Cl)c2)c3c(N)ncn c13 |
1-tert-butyl-N~3~-(3-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine |
| 12238 |  9XQ |
0 | C8 H10 N3 O2 | InChI=1S/C8H9N3O2/c9-8(10 )11-6-3-1-2-5(4-6)7(12)13 /h1-4H,(H,12,13)(H4,9,10, 11)/p+1; STUCMBRFCQKITK-UHFFFAOYSA-O |
NC(=[NH2+])Nc1cccc(c1)C(O)=O; c1cc(cc(c1 )NC(=[NH2+])N)C(=O)O |
[azanyl-[(3-carboxyphenyl)amino]methylidene]azanium |
| 12239 |  9XR |
4 | C22 H29 N7 O14 P2 | InChI=1S/C22H29N7O14P2/c2 3-18-13-20(26-7-25-18)29( 8-27-13)22-17(33)15(31)12 (42-22)6-40-45(37,38)43-4 4(35,36)39-5-11-14(30)16( 32)21(41-11)28-10-3-1-2-9 (4-10)19(24)34/h1-4,7-8,1 1-12,14-17,21-22,28,30-33 H,5-6H2,(H2,24,34)(H,35,3 6)(H,37,38)(H2,23,25,26)/ t11-,12-,14-,15-,16-,17-, 21+,22-/m1/s1; OJEGJAIQKNCBOQ-ZLPBMXMUSA-N |
NC(=O)c1cccc(N[C@H]2O[C@H](CO[P](O)(=O)O [P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3 O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O)c1; NC(=O)c1cccc(N[CH]2O[CH](CO[P](O)(=O)O[P ](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc 5c(N)ncnc45)[CH](O)[CH]2O)c1; c1cc(cc(c1 )NC2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C( C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N; c1cc (cc(c1)N[C@@H]2[C@@H]([C@@H]([C@H](O2)CO P(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C @@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N; N C(=O)c1cc(ccc1)NC1OC(COP(=O)(O)OP(=O)(O) OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O |
[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4R,5S)-5-(3-carbamoylanilino)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
| 12240 |  9XS |
1 | C22 H27 N3 O8 S | InChI=1S/C22H27N3O8S/c1-9 -16(15(10(2)26)21(30)31)2 5-17(22(32)33)18(9)34-13- 7-14(23-8-13)19(27)24-12- 5-3-4-11(6-12)20(28)29/h3 -6,9-10,13-16,18,23,26H,7 -8H2,1-2H3,(H,24,27)(H,28 ,29)(H,30,31)(H,32,33)/t9 -,10-,13+,14+,15-,16-,18+ /m1/s1; MLCVCXYVRPDWBV-UIRAGYLNSA-N |
C[CH](O)[CH]([CH]1N=C([CH](S[CH]2CN[CH]( C2)C(=O)Nc3cccc(c3)C(O)=O)[CH]1C)C(O)=O) C(O)=O; C[C@H]1[C@@H](C(=N[C@H]1[C@@H]([ C@@H](C)O)C(=O)O)C(=O)O)S[C@H]2C[C@H](NC 2)C(=O)Nc3cccc(c3)C(=O)O; CC1C(C(=NC1C(C (C)O)C(=O)O)C(=O)O)SC2CC(NC2)C(=O)Nc3ccc c(c3)C(=O)O; C[C@@H](O)[C@H]([C@@H]1N=C( [C@@H](S[C@@H]2CN[C@@H](C2)C(=O)Nc3cccc( c3)C(O)=O)[C@@H]1C)C(O)=O)C(O)=O |
(2~{S},3~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid |
| 12241 |  9XT CHEMBL447664 DB06625 ZINC000040863182 |
1 | C16 H15 N7 O | InChI=1S/C16H15N7O/c1-9-7 -10(4-5-11(9)17)8-23-15-1 4(21-22-23)13(19-16(18)20 -15)12-3-2-6-24-12/h2-7H, 8,17H2,1H3,(H2,18,19,20); HQSBCDPYXDGTCL-UHFFFAOYSA-N |
Cc1cc(ccc1N)Cn2c3c(c(nc(n3)N)c4ccco4)nn2 ; Cc1cc(Cn2nnc3c2nc(N)nc3c4occc4)ccc1N |
3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine |
| 12242 |  9XU |
1 | C24 H22 N2 O5 | InChI=1S/C24H22N2O5/c1-14 -16(22(29)21-18(27)9-6-10 -19(21)28)11-12-17-20(14) 23(30)26(24(31)25(17)2)13 -15-7-4-3-5-8-15/h3-5,7-8 ,11-12,27H,6,9-10,13H2,1- 2H3; WOMKWUPMJGUMOM-UHFFFAOYSA-N |
Cc1c(ccc2c1C(=O)N(C(=O)N2C)Cc3ccccc3)C(= O)C4=C(CCCC4=O)O; CN1C(=O)N(Cc2ccccc2)C( =O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O |
1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(phenylmethyl)quinazoline-2,4-dione |
| 12243 |  9XV CHEMBL2324597 ZINC000095583191 |
1 | C16 H18 Cl N5 | InChI=1S/C16H18ClN5/c1-16 (2,3)22-15-13(14(18)19-9- 20-15)12(21-22)8-10-5-4-6 -11(17)7-10/h4-7,9H,8H2,1 -3H3,(H2,18,19,20); VYDBKDXQXXHCLQ-UHFFFAOYSA-N |
c1(ncnc2c1c(nn2C(C)(C)C)Cc3cc(Cl)ccc3)N; CC(C)(C)n1nc(Cc2cccc(Cl)c2)c3c(N)ncnc13 ; CC(C)(C)n1c2c(c(n1)Cc3cccc(c3)Cl)c(ncn 2)N |
1-tert-butyl-3-[(3-chlorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
| 12244 |  9XW CHEMBL2105747 DB12203 ZINC000013986943 |
1 | C19 H26 N4 O4 S | InChI=1S/C19H26N4O4S/c1-1 9(25)5-7-23(8-6-19)18(24) 21-17-20-15-14(26-2)4-3-1 3(16(15)28-17)22-9-11-27- 12-10-22/h3-4,25H,5-12H2, 1-2H3,(H,20,21,24); XNBRWUQWSKXMPW-UHFFFAOYSA-N |
CC1(CCN(CC1)C(=O)Nc2nc3c(ccc(c3s2)N4CCOC C4)OC)O; COc1ccc(N2CCOCC2)c3sc(NC(=O)N4C CC(C)(O)CC4)nc13 |
~{N}-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methyl-4-oxidanyl-piperidine-1-carboxamide |
| 12245 |  9XX |
32 | C38 H74 O4 | InChI=1S/C38H74O4/c1-5-7- 9-11-13-14-15-16-17-18-19 -24-28-32-37(39)41-34-36( 4)42-38(40)33-29-25-21-20 -23-27-31-35(3)30-26-22-1 2-10-8-6-2/h35-36H,5-34H2 ,1-4H3/t35-,36-/m0/s1; LWLNRPPCJIGPLI-ZPGRZCPFSA-N |
CCCCCCCCCCCCCCCC(=O)OC[CH](C)OC(=O)CCCCC CCC[CH](C)CCCCCCCC; CCCCCCCCCCCCCCCC(=O) OCC(C)OC(=O)CCCCCCCCC(C)CCCCCCCC; CCCCCC CCCCCCCCCC(=O)OC[C@H](C)OC(=O)CCCCCCCC[C @@H](C)CCCCCCCC; C(CCC(OC(COC(CCCCCCCCCC CCCCC)=O)C)=O)CCCCCC(CCCCCCCC)C |
(2S)-1-(hexadecanoyloxy)propan-2-yl (10S)-10-methyloctadecanoate; (S)-1-(palmitoyloxy)propan-2-yl (S)-10-methyloctadecanoate |
| 12246 |  9XY CHEMBL1093458 ZINC000022056306 |
4 | C25 H27 N O2 | InChI=1S/C25H27NO2/c1-3-2 4(19-7-5-4-6-8-19)25(20-9 -13-22(27)14-10-20)21-11- 15-23(16-12-21)28-18-17-2 6-2/h4-16,26-27H,3,17-18H 2,1-2H3/b25-24-; MHJBZVSGOZTKRH-IZHYLOQSSA-N |
CC/C(=C(\c1ccc(cc1)O)/c2ccc(cc2)OCCNC)/c 3ccccc3; CNCCOc1ccc(cc1)\C(=C(\CC)c2cccc c2)c3ccc(cc3)O; CCC(c1ccccc1)=C(c2ccc(O) cc2)c3ccc(OCCNC)cc3; CC/C(c1ccccc1)=C(c2 ccc(O)cc2)/c3ccc(OCCNC)cc3; CCC(=C(c1ccc (cc1)O)c2ccc(cc2)OCCNC)c3ccccc3 |
Endoxifen; 4-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol |
| 12247 |  9XZ CHEMBL4588560 ZINC000230472775 |
1 | C11 H10 N6 S | InChI=1S/C11H10N6S/c1-17- 15-11(14-16-17)9-4-8(5-13 -10(9)12)7-2-3-18-6-7/h2- 6H,1H3,(H2,12,13); SYTWVNLAKXLKOD-UHFFFAOYSA-N |
Cn1nc(nn1)c2cc(cnc2N)c3ccsc3; Cn1nnc(n1) c2cc(cnc2N)c3cscc3 |
3-(2-methyltetrazol-5-yl)-5-(3-thienyl)pyridin-2-amine |
| 12248 |  9Y0 ZINC000032838054 |
85 | C39 H76 N O8 P | InChI=1S/C39H76NO8P/c1-3- 5-7-9-11-13-15-17-18-20-2 1-23-25-27-29-31-38(41)45 -35-37(36-47-49(43,44)46- 34-33-40)48-39(42)32-30-2 8-26-24-22-19-16-14-12-10 -8-6-4-2/h17-18,37H,3-16, 19-36,40H2,1-2H3,(H,43,44 )/b18-17-/t37-/m1/s1; DVXMEPWDARXHCX-OTMQOFQLSA-N |
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC C\C=C/CCCCCCCC)CO[P](O)(=O)OCCN; CCCCCCC CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C CCCCCCC)COP(=O)(O)OCCN; NCCOP(=O)(O)OCC( COC(=O)CCCCCCC[C@H]=[C@H]CCCCCCCC)OC(CCC CCCCCCCCCCCC)=O; CCCCCCCCCCCCCCCC(=O)OC( COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN ; CCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCC CCC=CCCCCCCCC)CO[P](O)(=O)OCCN |
(2R)-3-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-2-(palmitoyloxy)propyl (E)-octadec-9-enoate |
| 12249 |  9Y1 CHEMBL4080650 |
6 | C14 H7 F4 N3 O2 S | InChI=1S/C14H7F4N3O2S/c15 -8-3-1-7(2-4-8)9-5-11(14( 16,17)18)21(20-9)13-19-10 (6-24-13)12(22)23/h1-6H,( H,22,23); QJOXPOLQKMNMLN-UHFFFAOYSA-N |
c1cc(ccc1c2cc(n(n2)c3nc(cs3)C(=O)O)C(F)( F)F)F; OC(=O)c1csc(n1)n2nc(cc2C(F)(F)F)c 3ccc(F)cc3; c3(F)ccc(c2nn(c1nc(cs1)C(O)= O)c(C(F)(F)F)c2)cc3 |
2-[3-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid |
| 12250 |  9Y2 CHEMBL1671936 ZINC000035308313 |
2 | C16 H17 F2 N3 O2 S | InChI=1S/C16H17F2N3O2S/c1 -16(2,3)8-12(22)20-13-10( 17)6-9(7-11(13)18)14(23)2 1-15-19-4-5-24-15/h4-7H,8 H2,1-3H3,(H,20,22)(H,19,2 1,23); KEUJAGGJGBWRFC-UHFFFAOYSA-N |
CC(C)(C)CC(=O)Nc1c(cc(cc1F)C(=O)Nc2nccs2 )F; CC(C)(C)CC(=O)Nc1c(F)cc(cc1F)C(=O)Nc 2sccn2 |
4-(3,3-dimethylbutanoylamino)-3,5-bis(fluoranyl)-~{N}-(1,3-thiazol-2-yl)benzamide |
| 12251 |  9Y3 CHEMBL2289233 ZINC000013523661 |
1 | C9 H8 O | InChI=1S/C9H8O/c10-8-4-7- 9-5-2-1-3-6-9/h1-8H/b7-4-; KJPRLNWUNMBNBZ-DAXSKMNVSA-N |
O=C\C=C/c1ccccc1; c1ccc(cc1)/C=C\C=O; O= CC=Cc1ccccc1; c1ccc(cc1)C=CC=O; c1cccc(c 1)[C@H]=CC=O |
(2Z)-3-phenylprop-2-enal; Cis-Cinnamaldehyde |
| 12252 |  9Y4 |
3 | C16 H18 N2 O | InChI=1S/C16H18N2O/c1-13- 7-9-14(10-8-13)11-18-16(1 9)12-17-15-5-3-2-4-6-15/h 2-10,17H,11-12H2,1H3,(H,1 8,19); VRFYXFGMPCGHJQ-UHFFFAOYSA-N |
Cc1ccc(cc1)CNC(=O)CNc1ccccc1; Cc1ccc(cc1 )CNC(=O)CNc2ccccc2; Cc1ccc(CNC(=O)CNc2cc ccc2)cc1 |
N-[(4-methylphenyl)methyl]-N~2~-phenylglycinamide |
| 12253 |  9Y5 |
1 | C16 H12 Cl N3 O2 S | InChI=1S/C16H12ClN3O2S/c1 -10-15-16(20(18-10)12-6-4 -5-11(17)9-12)13-7-2-3-8- 14(13)23(21,22)19-15/h2-9 ,19H,1H3; PGEMRAFLCFQXOJ-UHFFFAOYSA-N |
Cc1nn(c2cccc(Cl)c2)c3c1N[S](=O)(=O)c4ccc cc34; Cc1c2c(n(n1)c3cccc(c3)Cl)-c4ccccc4 S(=O)(=O)N2 |
1-(3-chlorophenyl)-3-methyl-4~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide |
| 12254 |  9Y6 CHEMBL293492 DB14184 ZINC000001532777 |
13 | C9 H8 O | InChI=1S/C9H8O/c10-8-4-7- 9-5-2-1-3-6-9/h1-8H/b7-4+; KJPRLNWUNMBNBZ-QPJJXVBHSA-N |
O=CC=Cc1ccccc1; c1ccc(cc1)/C=C/C=O; O=C/ C=C/c1ccccc1; c1ccc(cc1)C=CC=O; c1cccc(c 1)C=[C@H]C=O |
(2E)-3-phenylprop-2-enal; Trans-Cinnamaldehyde |
| 12255 |  9Y7 CHEMBL4076973 |
9 | C20 H14 F2 N4 O5 S2 | InChI=1S/C20H14F2N4O5S2/c 21-14-6-3-11(8-15(14)22)1 7-13(7-10-1-4-12(5-2-10)3 3(23,30)31)18(27)26(25-17 )20-24-16(9-32-20)19(28)2 9/h1-6,8-9,27H,7H2,(H,28, 29)(H2,23,30,31); HADCVZAHKWNLJA-UHFFFAOYSA-N |
c1cc(ccc1Cc2c(nn(c2O)c3nc(cs3)C(=O)O)c4c cc(c(c4)F)F)S(=O)(=O)N; c2(Cc1ccc(S(N)(= O)=O)cc1)c(O)n(nc2c3cc(c(cc3)F)F)c4scc(n 4)C(=O)O; N[S](=O)(=O)c1ccc(Cc2c(O)n(nc2 c3ccc(F)c(F)c3)c4scc(n4)C(O)=O)cc1 |
2-{3-(3,4-difluorophenyl)-5-hydroxy-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid |
| 12256 |  9Y8 |
1 | C16 H12 F N3 O2 S | InChI=1S/C16H12FN3O2S/c1- 20-16-14(10-6-8-11(17)9-7 -10)18-19-15(16)12-4-2-3- 5-13(12)23(20,21)22/h2-9H ,1H3,(H,18,19); OSQLSVPHQBUWFI-UHFFFAOYSA-N |
CN1c2c([nH]nc2c3ccc(F)cc3)c4ccccc4[S]1(= O)=O; CN1c2c([nH]nc2c3ccc(cc3)F)-c4ccccc 4S1(=O)=O |
3-(4-fluorophenyl)-4-methyl-1~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide |
| 12257 |  9Y9 CHEMBL1835923 ZINC000072122711 |
4 | C25 H33 F N2 O5 S | InChI=1S/C25H33FN2O5S/c1- 17-12-19-14-20(26)10-11-2 3(19)34(31,32)28(15-17)16 -22(29)21(13-18-8-6-5-7-9 -18)27-24(30)33-25(2,3)4/ h5-11,14,17,21-22,29H,12- 13,15-16H2,1-4H3,(H,27,30 )/t17-,21-,22+/m0/s1; KMJVCYPPUACVBA-BULFRSBZSA-N |
O=C(OC(C)(C)C)NC(Cc1ccccc1)C(O)CN3CC(Cc2 c(ccc(F)c2)S3(=O)=O)C; CC1Cc2cc(ccc2S(=O )(=O)N(C1)CC(C(Cc3ccccc3)NC(=O)OC(C)(C)C )O)F; C[CH]1CN(C[CH](O)[CH](Cc2ccccc2)NC (=O)OC(C)(C)C)[S](=O)(=O)c3ccc(F)cc3C1; C[C@@H]1CN(C[C@@H](O)[C@H](Cc2ccccc2)NC( =O)OC(C)(C)C)[S](=O)(=O)c3ccc(F)cc3C1; C [C@H]1Cc2cc(ccc2S(=O)(=O)[N@@](C1)C[C@H] ([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)O)F |
tert-butyl {(2S,3R)-4-[(4S)-7-fluoro-4-methyl-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate |
| 12258 |  9YA CHEMBL4081890 |
4 | C30 H26 N4 O4 S2 | InChI=1S/C30H26N4O4S2/c31 -40(37,38)24-13-11-19(12- 14-24)15-25-27(16-20-9-10 -20)34(30-32-26(18-39-30) 29(35)36)33-28(25)23-8-4- 7-22(17-23)21-5-2-1-3-6-2 1/h1-8,11-14,17-18,20H,9- 10,15-16H2,(H,35,36)(H2,3 1,37,38); ALJORCZKMBZYCR-UHFFFAOYSA-N |
c1ccc(cc1)c2cccc(c2)c3c(c(n(n3)c4nc(cs4) C(=O)O)CC5CC5)Cc6ccc(cc6)S(=O)(=O)N; c1( cccc(c1)c5c(Cc2ccc(S(N)(=O)=O)cc2)c(CC3C C3)n(c4nc(cs4)C(O)=O)n5)c6ccccc6; N[S](= O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2c4cccc(c4)c 5ccccc5)c6scc(n6)C(O)=O)cc1 |
2-{3-([1,1'-biphenyl]-3-yl)-5-(cyclopropylmethyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid |
| 12259 |  9YB |
5 | C30 H32 N4 O5 | InChI=1S/C30H32N4O5/c1-39 -27-12-11-21(22-9-5-6-10- 23(22)27)18-33-14-13-26-2 4(19-33)29(32-34(26)15-16 -35)30(38)31-25(17-28(36) 37)20-7-3-2-4-8-20/h2-12, 25,35H,13-19H2,1H3,(H,31, 38)(H,36,37)/t25-/m1/s1; FEINFPMXJVPOSJ-RUZDIDTESA-N |
COc1ccc(CN2CCc3n(CCO)nc(C(=O)N[C@H](CC(O )=O)c4ccccc4)c3C2)c5ccccc15; COc1ccc(CN2 CCc3n(CCO)nc(C(=O)N[CH](CC(O)=O)c4ccccc4 )c3C2)c5ccccc15; COc1ccc(c2c1cccc2)CN3CC c4c(c(nn4CCO)C(=O)NC(CC(=O)O)c5ccccc5)C3 ; COc1ccc(c2c1cccc2)CN3CCc4c(c(nn4CCO)C( =O)N[C@H](CC(=O)O)c5ccccc5)C3 |
(3~{R})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid |
| 12260 |  9YC |
1 | C12 H14 N3 O7 P | InChI=1S/C12H14N3O7P/c1-7 -11(16)9(5-15-10(2-3-13)1 2(17)18)8(4-14-7)6-22-23( 19,20)21/h4,16H,2,5-6H2,1 H3,(H,17,18)(H2,19,20,21) /b15-10+; RXBCHSOWMGDFEL-XNTDXEJSSA-N |
Cc1ncc(CO[P](O)(O)=O)c(CN=C(CC#N)C(O)=O) c1O; Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(CC#N) C(=O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C (\CC#N)/C(=O)O)O |
(2~{E})-3-cyano-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]propanoic acid |
| 12261 |  9YD CHEMBL4079370 |
3 | C13 H7 F2 N3 O3 S | InChI=1S/C13H7F2N3O3S/c14 -7-2-1-6(3-8(7)15)9-4-11( 19)18(17-9)13-16-10(5-22- 13)12(20)21/h1-5,19H,(H,2 0,21); YXHFYWFEFKHGGF-UHFFFAOYSA-N |
OC(=O)c1csc(n1)n2nc(cc2O)c3ccc(F)c(F)c3; c1(F)c(F)cc(cc1)c3cc(n(c2scc(n2)C(O)=O) n3)O; c1cc(c(cc1c2cc(n(n2)c3nc(cs3)C(=O) O)O)F)F |
2-[3-(3,4-difluorophenyl)-5-hydroxy-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid |
| 12262 |  9YE CHEMBL3353420 ZINC000299830306 |
5 | C23 H25 N O3 | InChI=1S/C23H25NO3/c1-13( 2)11-12-27-18-10-5-7-15-1 9(18)22-21(23(15)26)20-16 (24(22)14(3)4)8-6-9-17(20 )25/h5,7,10-11,14H,6,8-9, 12H2,1-4H3; IGWUYWFNHIJBBD-UHFFFAOYSA-N |
CC(C)n1c2CCCC(=O)c2c3C(=O)c4cccc(OCC=C(C )C)c4c13; CC(C)n1c2c(c3c1-c4c(cccc4OCC=C (C)C)C3=O)C(=O)CCC2 |
4-(3-methylbut-2-enoxy)-5-propan-2-yl-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione |
| 12263 |  9YF |
191 | C44 H85 O13 P | InChI=1S/C44H85O13P/c1-4- 6-8-10-12-13-14-15-16-17- 19-23-28-32-38(46)56-36(3 4-55-58(52,53)57-44-42(50 )40(48)39(47)41(49)43(44) 51)33-54-37(45)31-27-24-2 0-22-26-30-35(3)29-25-21- 18-11-9-7-5-2/h35-36,39-4 4,47-51H,4-34H2,1-3H3,(H, 52,53)/t35-,36+,39-,40+,4 1+,42+,43-,44-/m0/s1; GRDWPDVMAXODDM-LZYRCPELSA-N |
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC C[C@@H](C)CCCCCCCCC)COP(=O)(O)OC1[C@@H]( [C@@H](C([C@H]([C@@H]1O)O)O)O)O; P(O)(OC 1C(C(C(C(O)C1O)O)O)O)(OCC(COC(CCCCCCCC(C )CCCCCCCCC)=O)OC(=O)CCCCCCCCCCCCCCC)=O; CCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCC [CH](C)CCCCCCCCC)CO[P](O)(=O)O[CH]1[CH]( O)[CH](O)[CH](O)[CH](O)[CH]1O; CCCCCCCCC CCCCCCC(=O)OC(COC(=O)CCCCCCCC(C)CCCCCCCC C)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O; CCCC CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC[C@ @H](C)CCCCCCCCC)CO[P](O)(=O)O[C@@H]1[C@@ H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O |
(2R)-2-(hexadecanoyloxy)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propyl (9S)-9-methyloctadecanoate |
| 12264 |  9YG CHEMBL4799852 |
1 | C18 H20 N6 | InChI=1S/C18H20N6/c1-18(2 ,3)24-17-15(16(19)21-10-2 2-17)14(23-24)8-11-9-20-1 3-7-5-4-6-12(11)13/h4-7,9 -10,20H,8H2,1-3H3,(H2,19, 21,22); WCMDCDJLTSDNJF-UHFFFAOYSA-N |
CC(C)(C)n1nc(Cc2c[nH]c3ccccc23)c4c(N)ncn c14; CC(C)(C)n1c2c(c(n1)Cc3c[nH]c4c3cccc 4)c(ncn2)N; c1(ncnc2c1c(nn2C(C)(C)C)Cc4c 3c(cccc3)nc4)N |
1-tert-butyl-3-[(1H-indol-3-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
| 12265 |  9YH |
8 | C22 H28 N2 O6 S | InChI=1S/C22H28N2O6S/c1-3 0-18-8-5-7-17(22(18)29)13 -24(15-21(27)28)11-10-23( 14-20(25)26)12-16-6-3-4-9 -19(16)31-2/h3-9,29H,10-1 5H2,1-2H3,(H,25,26)(H,27, 28); WFZIZUYYKZMMKQ-UHFFFAOYSA-N |
COc1cccc(c1O)CN(CCN(Cc2ccccc2SC)CC(=O)O) CC(=O)O; COc1cccc(CN(CCN(CC(O)=O)Cc2cccc c2SC)CC(O)=O)c1O |
2-[2-[2-hydroxy-2-oxoethyl-[(3-methoxy-2-oxidanyl-phenyl)methyl]amino]ethyl-[(2-methylsulfanylphenyl)methyl]amino]ethanoic acid |
| 12266 |  9YI |
1 | C25 H24 N2 O5 | InChI=1S/C25H24N2O5/c1-15 -17(23(30)22-19(28)9-6-10 -20(22)29)11-12-18-21(15) 24(31)27(25(32)26(18)2)14 -13-16-7-4-3-5-8-16/h3-5, 7-8,11-12,28H,6,9-10,13-1 4H2,1-2H3; GZAFFHHHKALSDD-UHFFFAOYSA-N |
Cc1c(ccc2c1C(=O)N(C(=O)N2C)CCc3ccccc3)C( =O)C4=C(CCCC4=O)O; CN1C(=O)N(CCc2ccccc2) C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O |
1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(2-phenylethyl)quinazoline-2,4-dione |
| 12267 |  9YJ CHEMBL4065764 |
1 | C15 H16 Cl N5 S | InChI=1S/C15H16ClN5S/c1-1 5(2,3)21-13-11(12(17)18-8 -19-13)14(20-21)22-10-6-4 -5-9(16)7-10/h4-8H,1-3H3, (H2,17,18,19); PNPUVQZAAVTLKS-UHFFFAOYSA-N |
CC(C)(C)n1nc(Sc2cccc(Cl)c2)c3c(N)ncnc13; c1(N)ncnc2c1c(nn2C(C)(C)C)Sc3cc(Cl)ccc3 ; CC(C)(C)n1c2c(c(ncn2)N)c(n1)Sc3cccc(c3 )Cl |
1-tert-butyl-3-[(3-chlorophenyl)sulfanyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
| 12268 |  9YK |
4 | C21 H26 N2 O6 S | InChI=1S/C21H26N2O6S/c1-3 0-18-8-3-2-5-15(18)11-22( 13-19(25)26)9-10-23(14-20 (27)28)12-16-6-4-7-17(24) 21(16)29/h2-8,24,29H,9-14 H2,1H3,(H,25,26)(H,27,28); CCWNBVUPGJNFLR-UHFFFAOYSA-N |
CSc1ccccc1CN(CCN(Cc2cccc(c2O)O)CC(=O)O)C C(=O)O; CSc1ccccc1CN(CCN(CC(O)=O)Cc2cccc (O)c2O)CC(O)=O |
2-[2-[[2,3-bis(oxidanyl)phenyl]methyl-(2-hydroxy-2-oxoethyl)amino]ethyl-[(2-methylsulfanylphenyl)methyl]amino]ethanoic acid |
| 12269 |  9YL ZINC000000391792 |
1 | C5 H10 O3 | InChI=1S/C5H10O3/c1-3-8-5 (7)4(2)6/h4,6H,3H2,1-2H3/ t4-/m1/s1; LZCLXQDLBQLTDK-SCSAIBSYSA-N |
CCOC(=O)[CH](C)O; CCOC(=O)[C@@H](C)O; CC OC(=O)C(C)O |
ethyl (2R)-2-oxidanylpropanoate; Ethyl lactate |
| 12270 |  9YM |
6 | C14 H24 N3 O8 P | InChI=1S/C14H24N3O8P/c1-6 -11(18)8(7(3-16-6)5-25-26 (22,23)24)4-17-10-2-9(15) 12(19)14(21)13(10)20/h3,9 -10,12-14,17-21H,2,4-5,15 H2,1H3,(H2,22,23,24)/t9-, 10+,12+,13-,14-/m0/s1; QHLVFXGQUJCQEL-MYALOSSISA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)CNC2CC(C(C(C2O) O)O)N)O; OP(O)(=O)OCc1cnc(c(c1CNC2C(C(C( O)C(N)C2)O)O)O)C; Cc1ncc(CO[P](O)(O)=O)c (CN[CH]2C[CH](N)[CH](O)[CH](O)[CH]2O)c1O ; Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H]2C[C@ @H]([C@H]([C@@H]([C@H]2O)O)O)N)O; Cc1ncc (CO[P](O)(O)=O)c(CN[C@@H]2C[C@H](N)[C@@H ](O)[C@H](O)[C@H]2O)c1O |
[4-({[(1R,2S,3S,4R,5S)-5-amino-2,3,4-trihydroxycyclohexyl]amino}methyl)-5-hydroxy-6-methylpyridin-3-yl]methyl dihydrogen phosphate |
| 12271 |  9YN |
2 | C16 H25 N7 O4 | InChI=1S/C16H25N7O4/c1-7( 2)3-8(17)15(26)22-10-12(2 5)9(4-24)27-16(10)23-6-21 -11-13(18)19-5-20-14(11)2 3/h5-10,12,16,24-25H,3-4, 17H2,1-2H3,(H,22,26)(H2,1 8,19,20)/t8-,9+,10+,12+,1 6+/m0/s1; NMAIYRCXMINABF-GBPQWNHNSA-N |
CC(C)C[C@@H](C(=O)N[C@@H]1[C@@H]([C@H](O [C@H]1n2cnc3c2ncnc3N)CO)O)N; CC(C)CC(C(= O)NC1C(C(OC1n2cnc3c2ncnc3N)CO)O)N; CC(C) C[C@H](N)C(=O)N[C@@H]1[C@H](O)[C@@H](CO) O[C@H]1n2cnc3c(N)ncnc23; CC(C)C[CH](N)C( =O)N[CH]1[CH](O)[CH](CO)O[CH]1n2cnc3c(N) ncnc23 |
(2~{S})-~{N}-[(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]-2-azanyl-4-methyl-pentanamide |
| 12272 |  9YO |
1 | C19 H18 Cl N3 O2 S | InChI=1S/C19H18ClN3O2S/c1 -12-7-8-18-14(9-12)15(17- 10-21-13(2)22-17)11-23(18 )26(24,25)19-6-4-3-5-16(1 9)20/h3-9,11,17H,10H2,1-2 H3,(H,21,22)/t17-/m0/s1; QKLXECCUITXSOU-KRWDZBQOSA-N |
Cc1ccc2n(cc([CH]3CNC(=N3)C)c2c1)[S](=O)( =O)c4ccccc4Cl; c4(S(=O)(n3c1ccc(C)cc1c(C 2CNC(C)=N2)c3)=O)ccccc4Cl; Cc1ccc2c(c1)c (cn2S(=O)(=O)c3ccccc3Cl)C4CNC(=N4)C; Cc1 ccc2c(c1)c(cn2S(=O)(=O)c3ccccc3Cl)[C@@H] 4CNC(=N4)C; Cc1ccc2n(cc([C@@H]3CNC(=N3)C )c2c1)[S](=O)(=O)c4ccccc4Cl |
1-[(2-chlorophenyl)sulfonyl]-5-methyl-3-[(4R)-2-methyl-4,5-dihydro-1H-imidazol-4-yl]-1H-indole |
| 12273 |  9YP |
4 | C12 H21 N5 O9 P2 | InChI=1S/C12H21N5O9P2/c13 -12-15-10-9(11(18)16-12)1 4-6-17(10)3-8(5-26-7-28(2 2,23)24)4-25-1-2-27(19,20 )21/h6,8H,1-5,7H2,(H2,19, 20,21)(H2,22,23,24)(H3,13 ,15,16,18)/t8-/m1/s1; VTOAZXSSULBZBZ-MRVPVSSYSA-N |
c1nc2c(n1CC(COCCP(=O)(O)O)COCP(=O)(O)O)N =C(NC2=O)N; c1nc2c(n1C[C@H](COCCP(=O)(O) O)COCP(=O)(O)O)N=C(NC2=O)N; NC1=Nc2n(C[C @H](COCC[P](O)(O)=O)COC[P](O)(O)=O)cnc2C (=O)N1; NC1=Nc2n(C[CH](COCC[P](O)(O)=O)C OC[P](O)(O)=O)cnc2C(=O)N1; O=P(O)(O)CCOC C(COCP(=O)(O)O)Cn1cnc2c1N=C(N)NC2=O |
{[(2R)-2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methyl]-3-(2-phosphonoethoxy)propoxy]methyl}phosphonic acid |
| 12274 |  9YQ CHEMBL4206831 |
1 | C30 H29 N7 O3 | InChI=1S/C30H29N7O3/c1-5- 26(38)32-20-9-7-19(8-10-2 0)28(39)33-21-11-13-22(14 -12-21)34-30-31-17-25-27( 35-30)36(3)24-15-6-18(2)1 6-23(24)29(40)37(25)4/h6- 17H,5H2,1-4H3,(H,32,38)(H ,33,39)(H,31,34,35); KGXBCWANASZZQG-UHFFFAOYSA-N |
CCC(=O)Nc1ccc(cc1)C(=O)Nc2ccc(Nc3ncc4N(C )C(=O)c5cc(C)ccc5N(C)c4n3)cc2; CCC(=O)Nc 1ccc(cc1)C(=O)Nc2ccc(cc2)Nc3ncc4c(n3)N(c 5ccc(cc5C(=O)N4C)C)C |
4-(propanoylamino)-~{N}-[4-[(5,8,11-trimethyl-6-oxidanylidene-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]benzamide |
| 12275 |  9YR ZINC000020220601 |
3 | C6 H6 O5 S2 | InChI=1S/C6H6O5S2/c1-11-6 (7)5-4(2-3-12-5)13(8,9)10 /h2-3H,1H3,(H,8,9,10); AYKJLZKNHNYZON-UHFFFAOYSA-N |
COC(=O)c1c(ccs1)S(=O)(=O)O; COC(=O)c1scc c1[S](O)(=O)=O; OS(=O)(=O)c1ccsc1C(=O)OC |
2-(methoxycarbonyl)thiophene-3-sulfonic acid |
| 12276 |  9YS CHEMBL4079743 |
2 | C23 H23 N5 O2 S | InChI=1S/C23H23N5O2S/c1-2 4-23(30)18-12-25-22(28-16 -7-8-19-21(10-16)31-14-26 -19)11-20(18)27-17(13-29) 9-15-5-3-2-4-6-15/h2-8,10 -12,14,17,29H,9,13H2,1H3, (H,24,30)(H2,25,27,28)/t1 7-/m0/s1; MPNICXIXNBEDOD-KRWDZBQOSA-N |
CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H](CO )Cc4ccccc4; C(Cc1ccccc1)(CO)Nc2c(cnc(c2) Nc3cc4scnc4cc3)C(=O)NC; CNC(=O)c1cnc(Nc2 ccc3ncsc3c2)cc1N[CH](CO)Cc4ccccc4; CNC(= O)c1cnc(cc1NC(Cc2ccccc2)CO)Nc3ccc4c(c3)s cn4; CNC(=O)c1cnc(cc1N[C@@H](Cc2ccccc2)C O)Nc3ccc4c(c3)scn4 |
6-[(1,3-benzothiazol-6-yl)amino]-4-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino}-N-methylpyridine-3-carboxamide |
| 12277 |  9YT ZINC000001530424 |
4 | C6 H12 N2 O3 | InChI=1S/C6H12N2O3/c1-4(9 )8-3-2-5(7)6(10)11/h5H,2- 3,7H2,1H3,(H,8,9)(H,10,11 )/t5-/m0/s1; YLZRFVZUZIJABA-YFKPBYRVSA-N |
CC(=O)NCCC(C(=O)O)N; CC(=O)NCC[CH](N)C(O )=O; CC(=O)NCC[C@@H](C(=O)O)N; CC(=O)NCC [C@H](N)C(O)=O |
(2~{S})-4-acetamido-2-azanyl-butanoic acid |
| 12278 |  9YU ZINC000016052118 |
7 | C15 H32 O8 | InChI=1S/C15H32O8/c1-17-4 -5-19-8-9-21-12-13-23-15- 14-22-11-10-20-7-6-18-3-2 -16/h16H,2-15H2,1H3; AGWKUHGLWHMYTG-UHFFFAOYSA-N |
COCCOCCOCCOCCOCCOCCOCCO | 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol |
| 12279 |  9YV CHEMBL4096246 |
4 | C26 H30 N6 O2 | InChI=1S/C26H30N6O2/c1-32 -13-11-21(12-14-32)31-26( 34)19-7-9-20(10-8-19)30-2 4-15-23(22(17-29-24)25(27 )33)28-16-18-5-3-2-4-6-18 /h2-10,15,17,21H,11-14,16 H2,1H3,(H2,27,33)(H,31,34 )(H2,28,29,30); NYSLPKXXILEKDL-UHFFFAOYSA-N |
c2(C(=O)NC1CCN(CC1)C)ccc(cc2)Nc3ncc(c(c3 )NCc4ccccc4)C(=O)N; CN1CCC(CC1)NC(=O)c2c cc(cc2)Nc3cc(c(cn3)C(=O)N)NCc4ccccc4; CN 1CCC(CC1)NC(=O)c2ccc(Nc3cc(NCc4ccccc4)c( cn3)C(N)=O)cc2 |
4-(benzylamino)-6-({4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl}amino)pyridine-3-carboxamide |
| 12280 |  9YW |
5 | C8 H14 O8 | InChI=1S/C8H14O8/c9-1-3-5 (12)6(13)7(14)8(16-3)15-2 -4(10)11/h3,5-9,12-14H,1- 2H2,(H,10,11)/t3-,5-,6+,7 -,8+/m1/s1; CEXKKLVRUODYGY-VDUCJHRSSA-N |
OC[CH]1O[CH](OCC(O)=O)[CH](O)[CH](O)[CH] 1O; C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1 )OCC(=O)O)O)O)O)O; C(C1C(C(C(C(O1)OCC(=O )O)O)O)O)O; OC[C@H]1O[C@H](OCC(O)=O)[C@H ](O)[C@@H](O)[C@@H]1O |
(alpha-D-glucopyranosyloxy)acetic acid; Glucosylglycolate; (alpha-D-glucosyloxy)acetic acid; (D-glucosyloxy)acetic acid; (glucosyloxy)acetic acid |
| 12281 |  9YX ZINC000013213457 |
2 | C11 H15 N2 O7 P S | InChI=1S/C11H15N2O7PS/c1- 5-9(14)8(10-13-7(4-22-10) 11(15)16)6(2-12-5)3-20-21 (17,18)19/h2,7,10,13-14H, 3-4H2,1H3,(H,15,16)(H2,17 ,18,19)/t7-,10+/m1/s1; CXFXHBNEDOKOBZ-XCBNKYQSSA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)C2NC(CS2)C(=O)O )O; Cc1ncc(CO[P](O)(O)=O)c([C@H]2N[C@H]( CS2)C(O)=O)c1O; Cc1ncc(CO[P](O)(O)=O)c([ CH]2N[CH](CS2)C(O)=O)c1O; Cc1c(c(c(cn1)C OP(=O)(O)O)[C@H]2N[C@H](CS2)C(=O)O)O |
(2~{S},4~{S})-2-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-1,3-thiazolidine-4-carboxylic acid |
| 12282 |  9YY CHEMBL4098698 |
2 | C21 H19 N5 O2 | InChI=1S/C21H19N5O2/c22-2 1(28)16-12-24-19(10-18(16 )23-11-13-4-2-1-3-5-13)25 -15-6-7-17-14(8-15)9-20(2 7)26-17/h1-8,10,12H,9,11H 2,(H2,22,28)(H,26,27)(H2, 23,24,25); MSYMSSQHTUWZDQ-UHFFFAOYSA-N |
c1ccc(cc1)CNc2cc(ncc2C(=O)N)Nc3ccc4c(c3) CC(=O)N4; c1(ccccc1)CNc2c(cnc(c2)Nc4cc3C C(=O)Nc3cc4)C(=O)N; NC(=O)c1cnc(Nc2ccc3N C(=O)Cc3c2)cc1NCc4ccccc4 |
4-(benzylamino)-6-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]pyridine-3-carboxamide |
| 12283 |  9YZ |
1 | C13 H16 N2 O3 | InChI=1S/C13H16N2O3/c1-3- 12(16)14-8-9-15(13(17)18- 2)11-7-5-4-6-10(11)14/h4- 7H,3,8-9H2,1-2H3; WXZWPPNMQAIVTN-UHFFFAOYSA-N |
CCC(=O)N1CCN(c2c1cccc2)C(=O)OC; CCC(=O)N 1CCN(C(=O)OC)c2ccccc12 |
methyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate |
| 12284 |  9Z0 ZINC000003883299 |
19 | C8 H10 Br2 N2 O2 | InChI=1S/C8H10Br2N2O2/c9- 5-4-6(12-7(5)10)8(14)11-2 -1-3-13/h4,12-13H,1-3H2,( H,11,14); UAVIBMSTKCBELE-UHFFFAOYSA-N |
c1c(c([nH]c1C(=O)NCCCO)Br)Br; O=C(c1cc(B r)c(Br)n1)NCCCO; OCCCNC(=O)c1[nH]c(Br)c( Br)c1 |
4,5-dibromo-N-(3-hydroxypropyl)-1H-pyrrole-2-carboxamide |
| 12285 |  9Z1 CHEMBL4746496 ZINC000100152645 |
1 | C23 H23 N5 O4 | InChI=1S/C23H23N5O4/c1-5- 21(2,3)22-11-18(29)20(31) 27-17(10-14-12-24-13-25-1 4)19(30)26-23(22,27)28(32 -4)16-9-7-6-8-15(16)22/h5 -13,29H,1H2,2-4H3,(H,24,2 5)(H,26,30)/b17-10+/t22-, 23-/m0/s1; JTJJJLSLKZFEPJ-ZAYCRUKZSA-N |
CON1c2ccccc2[C@@]3(C=C(O)C(=O)N4C(=C/c5c [nH]cn5)/C(=O)N[C@@]134)C(C)(C)C=C; CC(C )(C35C2(NC(\C(=C/c1cncn1)N2C(C(=C3)O)=O) =O)N(c4ccccc45)OC)/C=C; CC(C)(C=C)C12C=C (C(=O)N3C1(NC(=O)C3=Cc4c[nH]cn4)N(c5c2cc cc5)OC)O; CC(C)(C=C)[C@@]12C=C(C(=O)N\3[ C@]1(NC(=O)/C3=C\c4c[nH]cn4)N(c5c2cccc5) OC)O; CON1c2ccccc2[C]3(C=C(O)C(=O)N4C(=C c5c[nH]cn5)C(=O)N[C]134)C(C)(C)C=C |
(3E,7aR,12aS)-6-hydroxy-3-[(1H-imidazol-4-yl)methylidene]-12-methoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione; Meleagrin |
| 12286 |  9Z2 |
1 | C13 H13 N3 O | InChI=1S/C13H13N3O/c1-2-1 2(17)16-11-6-4-10(5-7-11) 13-14-8-3-9-15-13/h3-9H,2 H2,1H3,(H,16,17); AYWSBVNLDJWGBC-UHFFFAOYSA-N |
CCC(=O)Nc1ccc(cc1)c2ncccn2 | ~{N}-(4-pyrimidin-2-ylphenyl)propanamide |
| 12287 |  9Z3 |
2 | C12 H23 N2 O9 P S | InChI=1S/C12H23N2O9PS/c1- 12(2,6-23-24(20,21)22)9(1 6)10(17)13-4-3-8(15)14-7( 5-25)11(18)19/h7,9,16,25H ,3-6H2,1-2H3,(H,13,17)(H, 14,15)(H,18,19)(H2,20,21, 22)/t7-,9-/m0/s1; XQYALQVLCNHCFT-CBAPKCEASA-N |
C(=O)(C(C(C)(COP(O)(O)=O)C)O)NCCC(=O)NC( C(O)=O)CS; CC(C)(CO[P](O)(O)=O)[CH](O)C( =O)NCCC(=O)N[CH](CS)C(O)=O; CC(C)(CO[P]( O)(O)=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS )C(O)=O; CC(C)(COP(=O)(O)O)C(C(=O)NCCC(= O)NC(CS)C(=O)O)O; CC(C)(COP(=O)(O)O)[C@H ](C(=O)NCCC(=O)N[C@@H](CS)C(=O)O)O |
N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl-L-cysteine |
| 12288 |  9Z4 |
1 | C18 H19 N5 O2 | InChI=1S/C18H19N5O2/c1-2- 16(24)22-13-6-3-5-12(9-13 )10-20-17-14(18(19)25)11- 21-23-8-4-7-15(17)23/h3-9 ,11,20H,2,10H2,1H3,(H2,19 ,25)(H,22,24); NLMYDZAEGAXRHW-UHFFFAOYSA-N |
CCC(=O)Nc1cccc(CNc2c3cccn3ncc2C(N)=O)c1; c21n(ccc1)ncc(c2NCc3cccc(c3)NC(=O)CC)C( N)=O; CCC(=O)Nc1cccc(c1)CNc2c3cccn3ncc2C (=O)N |
4-({[3-(propanoylamino)phenyl]methyl}amino)pyrrolo[1,2-b]pyridazine-3-carboxamide; 4-({[3-(acryloylamino)phenyl]methyl}amino)pyrrolo[1,2-b]pyridazine-3-carboxamide bound form |
| 12289 |  9Z5 |
1 | C25 H21 N3 O2 | InChI=1S/C25H21N3O2/c1-29 -25-22(16-20-13-8-14-30-2 0)27-24-21(15-18-9-4-2-5- 10-18)26-23(17-28(24)25)1 9-11-6-3-7-12-19/h2-14,17 H,15-16H2,1H3; LZSJDIJDPXKCTH-UHFFFAOYSA-N |
COc1c(nc2c(Cc3ccccc3)nc(cn21)c1ccccc1)Cc 1ccco1; COc1n2cc(nc(Cc3ccccc3)c2nc1Cc4oc cc4)c5ccccc5; COc1c(nc2n1cc(nc2Cc3ccccc3 )c4ccccc4)Cc5ccco5 |
(4S)-8-benzyl-2-[(furan-2-yl)methyl]-3-methoxy-6-phenylimidazo[1,2-a]pyrazine |
| 12290 |  9Z6 |
2 | C15 H28 N3 O11 P S2 | InChI=1S/C15H28N3O11PS2/c 1-15(2,7-29-30(26,27)28)1 1(20)12(21)17-4-3-10(19)1 8-9(14(24)25)6-32-31-5-8( 16)13(22)23/h8-9,11,20H,3 -7,16H2,1-2H3,(H,17,21)(H ,18,19)(H,22,23)(H,24,25) (H2,26,27,28)/t8-,9-,11-/ m0/s1; CPEJIRBCDSQQLS-QXEWZRGKSA-N |
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(= O)N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O; CC( C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)N[C@@H ](CSSC[C@@H](C(=O)O)N)C(=O)O)O; CC(C)(CO P(=O)(O)O)C(C(=O)NCCC(=O)NC(CSSCC(C(=O)O )N)C(=O)O)O; CC(C)(CO[P](O)(O)=O)[CH](O) C(=O)NCCC(=O)N[CH](CSSC[CH](N)C(O)=O)C(O )=O; C(=O)(C(O)C(C)(COP(O)(=O)O)C)NCCC(N C(C(=O)O)CSSCC(N)C(O)=O)=O |
(5R,12R,17R)-17-amino-12-carboxy-1,1,5-trihydroxy-4,4-dimethyl-6,10-dioxo-2-oxa-14,15-dithia-7,11-diaza-1-phosphaoctadecan-18-oic acid 1-oxide (non-preferred name) |
| 12291 |  9Z7 CHEMBL4443890 ZINC000043509670 |
1 | C24 H25 N5 O4 | InChI=1S/C24H25N5O4/c1-6- 22(2,3)23-12-19(32-4)21(3 1)28-18(11-15-13-25-14-26 -15)20(30)27-24(23,28)29( 33-5)17-10-8-7-9-16(17)23 /h6-14H,1H2,2-5H3,(H,25,2 6)(H,27,30)/b18-11+/t23-, 24-/m0/s1; SOHAVULMGIITDH-ZXPSTKSJSA-N |
c15ccccc1C4(C3(NC(\C(=C/c2cncn2)N3C(C(=C 4)OC)=O)=O)N5OC)C(C)([C@H]=C)C; CC(C)(C= C)[C@@]12C=C(C(=O)N\3[C@]1(NC(=O)/C3=C\c 4c[nH]cn4)N(c5c2cccc5)OC)OC; CC(C)(C=C)C 12C=C(C(=O)N3C1(NC(=O)C3=Cc4c[nH]cn4)N(c 5c2cccc5)OC)OC; CON1c2ccccc2[C@@]3(C=C(O C)C(=O)N4C(=C/c5c[nH]cn5)/C(=O)N[C@@]134 )C(C)(C)C=C; CON1c2ccccc2[C]3(C=C(OC)C(= O)N4C(=Cc5c[nH]cn5)C(=O)N[C]134)C(C)(C)C =C |
(3E,7aR,12aS)-3-[(1H-imidazol-4-yl)methylidene]-6,12-dimethoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1 ',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione; oxaline |
| 12292 |  9Z8 CHEMBL178727 ZINC000013609328 |
4 | C14 H20 N2 O2 S | InChI=1S/C14H20N2O2S/c17- 13(16-12-7-3-1-4-8-12)9-5 -2-6-10-15-14(18)11-19/h1 ,3-4,7-8,19H,2,5-6,9-11H2 ,(H,15,18)(H,16,17); ICMLRCZXRBTKLJ-UHFFFAOYSA-N |
O=C(Nc1ccccc1)CCCCCNC(=O)CS; c1ccc(cc1)N C(=O)CCCCCNC(=O)CS; SCC(=O)NCCCCCC(=O)Nc 1ccccc1 |
6-(2-Mercaptoacetylamino)-N-phenylhexanamide |
| 12293 |  9Z9 |
160 | C34 H56 O5 | InChI=1S/C34H56O5/c1-22-9 -15-34(38-19-22)23(2)31-3 0(39-34)18-29-27-8-7-25-1 7-26(37-16-12-24(20-35-5) 21-36-6)10-13-32(25,3)28( 27)11-14-33(29,31)4/h7,22 -24,26-31H,8-21H2,1-6H3/t 22-,23+,26+,27-,28+,29+,3 0+,31+,32+,33+,34-/m1/s1; CEEBZAXXSRFQIC-GZSGZGDASA-N |
CC34C2C(OC1(OCC(CC1)C)C2C)CC3C5C(CC4)C6( C)C(=CC5)CC(CC6)OCCC(COC)COC; C[C@@H]1CC [C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@ @]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C 6)OCCC(COC)COC)C)C)C)OC1; COCC(CCO[CH]1C C[C]2(C)[CH]3CC[C]4(C)[CH](C[CH]5O[C]6(C C[CH](C)CO6)[CH](C)[CH]45)[CH]3CC=C2C1)C OC; CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5 (CCC(C6)OCCC(COC)COC)C)C)C)OC1; COCC(CCO [C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H]( C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[ C@H]45)[C@@H]3CC=C2C1)COC |
(3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en |
| 12294 |  9ZA |
1 | C14 H21 N6 O8 P | InChI=1S/C14H21N6O8P/c1-6 (14(23)26-2)19-29(24,25)2 7-3-7-9(21)10(22)13(28-7) 20-5-18-8-11(15)16-4-17-1 2(8)20/h4-7,9-10,13,21-22 H,3H2,1-2H3,(H2,15,16,17) (H2,19,24,25)/t6-,7+,9+,1 0+,13+/m0/s1; KHSIAISBDZSYJB-WFMPWKQPSA-N |
CC(C(=O)OC)NP(=O)(O)OCC1C(C(C(O1)n2cnc3c 2ncnc3N)O)O; COC(=O)[C@H](C)N[P](O)(=O)O C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N )ncnc23; C[C@@H](C(=O)OC)NP(=O)(O)OC[C@@ H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N) O)O; COC(=O)[CH](C)N[P](O)(=O)OC[CH]1O[C H]([CH](O)[CH]1O)n2cnc3c(N)ncnc23; OP(=O )(OCC1C(O)C(O)C(O1)n3c2ncnc(c2nc3)N)NC(C (OC)=O)C |
[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~{S})-1-methoxy-1-oxidanylidene-propan-2-yl]phosphonamidic acid |
| 12295 |  9ZB |
1 | C13 H18 N2 O | InChI=1S/C13H18N2O/c1-3-1 3(16)15-10-9-14(4-2)11-7- 5-6-8-12(11)15/h5-8H,3-4, 9-10H2,1-2H3; VDEKFYBSRAMPIS-UHFFFAOYSA-N |
CCN1CCN(C(=O)CC)c2ccccc12; CCC(=O)N1CCN( c2c1cccc2)CC |
1-(4-ethyl-2,3-dihydroquinoxalin-1-yl)propan-1-one |
| 12296 |  9ZC |
1 | C21 H23 N3 O4 | InChI=1S/C21H23N3O4/c1-11 (2)15-9-16(18(27)10-17(15 )26)20-19(21(24-23-20)22- 12(3)25)13-5-7-14(28-4)8- 6-13/h5-11,26-27H,1-4H3,( H2,22,23,24,25); ZTRPWCLDRPQIBF-UHFFFAOYSA-N |
COc1ccc(cc1)c2c([nH]nc2c3cc(C(C)C)c(O)cc 3O)NC(C)=O; CC(C)c1cc(c(cc1O)O)c2c(c([nH ]n2)NC(=O)C)c3ccc(cc3)OC; c2(c1c(cc(O)c( c1)C(C)C)O)nnc(c2c3ccc(OC)cc3)NC(=O)C |
N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxyphenyl)-1H-pyrazol-5-yl}acetamide |
| 12297 |  9ZD |
1 | C14 H21 N6 O8 P | InChI=1S/C14H21N6O8P/c1-6 (14(23)26-2)19-29(24,25)2 7-3-7-9(21)10(22)13(28-7) 20-5-18-8-11(15)16-4-17-1 2(8)20/h4-7,9-10,13,21-22 H,3H2,1-2H3,(H2,15,16,17) (H2,19,24,25)/t6-,7-,9-,1 0-,13-/m1/s1; KHSIAISBDZSYJB-KWGHVAAJSA-N |
CC(C(=O)OC)NP(=O)(O)OCC1C(C(C(O1)n2cnc3c 2ncnc3N)O)O; C[C@H](C(=O)OC)NP(=O)(O)OC[ C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc 3N)O)O; OP(=O)(OCC1C(O)C(O)C(O1)n3c2ncnc (c2nc3)N)NC(C)C(=O)OC; COC(=O)[C@@H](C)N [P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1 O)n2cnc3c(N)ncnc23; COC(=O)[CH](C)N[P](O )(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c( N)ncnc23 |
[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~{R})-1-methoxy-1-oxidanylidene-propan-2-yl]phosphonamidic acid |
| 12298 |  9ZE CHEMBL4557075 ZINC000003861306 |
1 | C10 H10 O3 | InChI=1S/C10H10O3/c1-7(11 )8-2-3-9-10(6-8)13-5-4-12 -9/h2-3,6H,4-5H2,1H3; HGVWMTAIIYNQSI-UHFFFAOYSA-N |
CC(=O)c1ccc2OCCOc2c1; O=C(c1ccc2OCCOc2c1 )C; CC(=O)c1ccc2c(c1)OCCO2 |
1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone |
| 12299 |  9ZF |
1 | C17 H19 F3 N2 O | InChI=1S/C17H19F3N2O/c18- 12-1-2-13(15(20)14(12)19) 21-17(23)22-16-10-4-8-3-9 (6-10)7-11(16)5-8/h1-2,8- 11,16H,3-7H2,(H2,21,22,23 )/t8-,9+,10-,11+,16-; FRRHMLGKNPFRKT-QBQNSPBZSA-N |
Fc1ccc(NC(=O)NC2C3CC4CC(C3)CC2C4)c(F)c1F ; c1cc(c(c(c1NC(=O)NC2C3CC4CC(C3)CC2C4)F )F)F; C3(NC(Nc1c(F)c(c(F)cc1)F)=O)C2CC4C C(C2)CC3C4 |
1-(2-adamantyl)-3-[2,3,4-tris(fluoranyl)phenyl]urea |
| 12300 |  9ZG |
2 | C20 H26 N4 O3 | InChI=1S/C20H26N4O3/c1-23 (15-21)24(2)19(25)18(13-1 6-9-5-3-6-10-16)22-20(26) 27-14-17-11-7-4-8-12-17/h 3-12,18H,13-15,21H2,1-2H3 ,(H,22,26)/t18-/m0/s1; OUWJIALCFGQZPQ-SFHVURJKSA-N |
CN(CN)N(C)C(=O)[CH](Cc1ccccc1)NC(=O)OCc2 ccccc2; CN(CN)N(C)C(=O)[C@H](Cc1ccccc1)N C(=O)OCc2ccccc2; CN(CN)N(C)C(=O)C(Cc1ccc cc1)NC(=O)OCc2ccccc2 |
(phenylmethyl) ~{N}-[(2~{S})-1-[[aminomethyl(methyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate |
| 12301 |  9ZH |
1 | C26 H26 N2 O5 | InChI=1S/C26H26N2O5/c1-16 -18(24(31)23-20(29)11-6-1 2-21(23)30)13-14-19-22(16 )25(32)28(26(33)27(19)2)1 5-7-10-17-8-4-3-5-9-17/h3 -5,8-9,13-14,29H,6-7,10-1 2,15H2,1-2H3; AWYNLWBZJALMMQ-UHFFFAOYSA-N |
Cc1c(ccc2c1C(=O)N(C(=O)N2C)CCCc3ccccc3)C (=O)C4=C(CCCC4=O)O; CN1C(=O)N(CCCc2ccccc 2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O |
1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(3-phenylpropyl)quinazoline-2,4-dione |
| 12302 |  9ZJ |
6 | C15 H13 Cl F3 N O | InChI=1S/C15H13ClF3NO/c1- 9-20-13-5-4-11(16)8-12(13 )14(21-9,15(17,18)19)7-6- 10-2-3-10/h4-5,8-10,20H,2 -3H2,1H3/t9-,14+/m1/s1; IMPMOBJZWFZYGR-OTYXRUKQSA-N |
C1C(C1)C#CC2(OC(C)Nc3c2cc(cc3)Cl)C(F)(F) F; CC1Nc2ccc(cc2C(O1)(C#CC3CC3)C(F)(F)F) Cl; C[C@@H]1Nc2ccc(cc2[C@@](O1)(C#CC3CC3 )C(F)(F)F)Cl; C[C@@H]1Nc2ccc(Cl)cc2[C@@] (O1)(C#CC3CC3)C(F)(F)F; C[CH]1Nc2ccc(Cl) cc2[C](O1)(C#CC3CC3)C(F)(F)F |
(2R,4S)-6-chloro-4-(cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazine |
| 12303 |  9ZK |
36 | C38 H51 N5 O6 | InChI=1S/C38H51N5O6/c1-24 -10-9-11-26(3)49-35(45)22 -33(27-15-17-29(44)18-16- 27)42-37(47)34(21-28-23-4 0-31-13-6-5-12-30(28)31)4 3(4)38(48)32(14-7-8-19-39 )41-36(46)25(2)20-24/h5-6 ,10,12-13,15-18,23,25-26, 32-34,40,44H,7-9,11,14,19 -22,39H2,1-4H3,(H,41,46)( H,42,47)/b24-10+/t25-,26- ,32-,33+,34+/m0/s1; RQHFNHYDHSLEGQ-BKFNPDDGSA-N |
CC1CCC=C(CC(C(=O)NC(C(=O)N(C(C(=O)NC(CC( =O)O1)c2ccc(cc2)O)Cc3c[nH]c4c3cccc4)C)CC CCN)C)C; C[CH]1CCC=C(C)C[CH](C)C(=O)N[CH ](CCCCN)C(=O)N(C)[CH](Cc2c[nH]c3ccccc23) C(=O)N[CH](CC(=O)O1)c4ccc(O)cc4; C[C@H]1 CC/C=C(C)/C[C@H](C)C(=O)N[C@@H](CCCCN)C( =O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@ H](CC(=O)O1)c4ccc(O)cc4; C[C@H]1CC/C=C(/ C[C@@H](C(=O)N[C@H](C(=O)N([C@@H](C(=O)N [C@H](CC(=O)O1)c2ccc(cc2)O)Cc3c[nH]c4c3c ccc4)C)CCCCN)C)\C |
(4~{R},7~{R},10~{S},13~{S},15~{E},19~{S})-10-(4-azanylbutyl)-4-(4-hydroxyphenyl)-7-(1~{H}-indol-3-ylmethyl)-8,13,15,19-tetramethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone |
| 12304 |  9ZL CHEMBL5614294 |
2 | C19 H17 Cl F3 N3 O S | InChI=1S/C19H17ClF3N3OS/c 1-11(2)27-16-4-3-12(7-15( 16)20)18-26-10-14(28-18)9 -25-13-5-6-24-17(8-13)19( 21,22)23/h3-8,10-11H,9H2, 1-2H3,(H,24,25); GQVXDNRONWTUJQ-UHFFFAOYSA-N |
CC(C)Oc1ccc(cc1Cl)c2sc(CNc3ccnc(c3)C(F)( F)F)cn2; CC(C)Oc1ccc(cc1Cl)c2ncc(s2)CNc3 ccnc(c3)C(F)(F)F |
~{N}-[[2-(3-chloranyl-4-propan-2-yloxy-phenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine |
| 12305 |  9ZM CHEMBL4096251 |
1 | C31 H26 Cl F N10 O4 | InChI=1S/C31H26ClFN10O4/c 1-47-31(46)37-20-4-6-21-2 4(13-20)38-29(45)11-8-23- 22(33)7-5-19(36-23)14-25( 30-34-15-26(21)40-30)39-2 8(44)10-2-17-12-18(32)3-9 -27(17)43-16-35-41-42-43/ h2-7,9-10,12-13,15-16,25H ,8,11,14H2,1H3,(H,34,40)( H,37,46)(H,38,45)(H,39,44 )/b10-2+/t25-/m0/s1; RMPNNJSYICOFTF-PRQZJMEUSA-N |
COC(=O)Nc1ccc-2c(c1)NC(=O)CCc3c(ccc(n3)C [C@@H](c4[nH]cc2n4)NC(=O)/C=C/c5cc(ccc5n 6cnnn6)Cl)F; n6cn(c1c(cc(Cl)cc1)[C@H]=[C @H]C(NC4c2nc(cn2)c3c(cc(cc3)NC(OC)=O)NC( CCc5nc(C4)ccc5F)=O)=O)nn6; COC(=O)Nc1ccc -2c(c1)NC(=O)CCc3c(ccc(n3)CC(c4[nH]cc2n4 )NC(=O)C=Cc5cc(ccc5n6cnnn6)Cl)F; COC(=O) Nc1ccc2c(NC(=O)CCc3nc(C[CH](NC(=O)C=Cc4c c(Cl)ccc4n5cnnn5)c6[nH]cc2n6)ccc3F)c1; C OC(=O)Nc1ccc2c(NC(=O)CCc3nc(C[C@H](NC(=O )/C=C/c4cc(Cl)ccc4n5cnnn5)c6[nH]cc2n6)cc c3F)c1 |
methyl [(11S)-11-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-6-fluoro-2-oxo-1,3,4,10,11,13-hexahydro-2H-5,9:15,12-di(azeno)-1,13-benzodiazacycloheptadecin-18-yl]carbamate |
| 12306 |  9ZN |
2 | C13 H19 N2 O7 P S | InChI=1S/C13H19N2O7PS/c1- 7-10(16)9(5-15-11(12(17)1 8)13(2,3)24)8(4-14-7)6-22 -23(19,20)21/h4-5,11,16,2 4H,6H2,1-3H3,(H,17,18)(H2 ,19,20,21)/b15-5+/t11-/m1 /s1; QCEQCGHUNRWSKE-WFWRNDJQSA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H](C(=O )O)C(C)(C)S)O; Cc1c(c(c(cn1)COP(=O)(O)O) C=NC(C(=O)O)C(C)(C)S)O; Cc1ncc(CO[P](O)( O)=O)c(C=N[CH](C(O)=O)C(C)(C)S)c1O; Cc1n cc(CO[P](O)(O)=O)c(C=N[C@H](C(O)=O)C(C)( C)S)c1O |
(2~{R})-3-methyl-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-sulfanyl-butanoic acid |
| 12307 |  9ZO |
1 | C27 H28 N2 O5 | InChI=1S/C27H28N2O5/c1-17 -19(25(32)24-21(30)12-8-1 3-22(24)31)14-15-20-23(17 )26(33)29(27(34)28(20)2)1 6-7-6-11-18-9-4-3-5-10-18 /h3-5,9-10,14-15,30H,6-8, 11-13,16H2,1-2H3; JXJBJFQGJRQBHO-UHFFFAOYSA-N |
Cc1c(ccc2c1C(=O)N(C(=O)N2C)CCCCc3ccccc3) C(=O)C4=C(CCCC4=O)O; CN1C(=O)N(CCCCc2ccc cc2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4 =O |
1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(4-phenylbutyl)quinazoline-2,4-dione |
| 12308 |  9ZP ZINC000095921027 |
1 | C25 H32 N8 O2 | InChI=1S/C25H32N8O2/c1-3- 19-23-31-27-14-32(23)20-1 3-26-25(30-22(20)33(19)17 -6-4-5-7-17)29-18-11-8-15 (12-21(18)35-2)24(34)28-1 6-9-10-16/h8,11-14,16-17, 19,23,31H,3-7,9-10H2,1-2H 3,(H,28,34)(H,26,29,30)/t 19-,23-/m1/s1; BNAAGNVFCJFJIF-AUSIDOKSSA-N |
CC[C@@H]1[C@@H]2NN=CN2c3cnc(Nc4ccc(cc4OC )C(=O)NC5CC5)nc3N1C6CCCC6; CCC1C2NN=CN2c 3cnc(nc3N1C4CCCC4)Nc5ccc(cc5OC)C(=O)NC6C C6; O=C(NC1CC1)c2ccc(c(OC)c2)Nc5nc4N(C(C 3N(C=NN3)c4cn5)CC)C6CCCC6; CC[C@@H]1C2NN =CN2c3cnc(nc3N1C4CCCC4)Nc5ccc(cc5OC)C(=O )NC6CC6; CC[CH]1[CH]2NN=CN2c3cnc(Nc4ccc( cc4OC)C(=O)NC5CC5)nc3N1C6CCCC6 |
4-[[(4R)-5-cyclopentyl-4-ethyl-3a,4-dihydro-3H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-cyclopropyl-3-methoxy-benzamide |
| 12309 |  9ZQ |
0 | C44 H30 N8 Ru | InChI=1S/C20H14N4.2C12H8N 2.Ru/c1-11-9-15-16(10-12( 11)2)24-20-14-6-4-8-22-18 (14)17-13(19(20)23-15)5-3 -7-21-17;2*1-3-9-5-6-10-4 -2-8-14-12(10)11(9)13-7-1 ;/h3-10H,1-2H3;2*1-8H;/q; ;;+6; SWTHIMQOVCZKDV-UHFFFAOYSA-N |
Cc1cc2c(cc1C)nc3c4ccc[n+]5c4c6c(c3n2)ccc [n+]6[Ru]578([n+]9cccc1c9c2[n+]7cccc2cc1 )[n+]1cccc2c1c1[n+]8cccc1cc2; Cc1cc2nc3c 4ccc[n+]5c4c6c(ccc[n+]6[Ru]578([n+]9cccc %10ccc%11ccc[n+]7c%11c9%10)[n+]%12cccc%1 3ccc%14ccc[n+]8c%14c%12%13)c3nc2cc1C |
Ru(phen)2(dppz-11,12-Me2) |
| 12310 |  9ZR ZINC000085562226 |
61 | C46 H89 N O8 P | InChI=1S/C46H88NO8P/c1-6- 8-10-12-14-16-18-20-21-22 -23-24-25-27-28-30-32-34- 36-38-45(48)52-42-44(43-5 4-56(50,51)53-41-40-47(3, 4)5)55-46(49)39-37-35-33- 31-29-26-19-17-15-13-11-9 -7-2/h17,19-21,44H,6-16,1 8,22-43H2,1-5H3/p+1/b19-1 7-,21-20-/t44-/m1/s1; SEGJIRVRAYUSKL-YXDXVYMNSA-O |
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP (=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\ CCCCCC; CCCCCCCCC=CCCCCCCCCCCCC(=O)OC[CH ](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCC CCC=CCCCCCC; CCCCCCCCC=CCCCCCCCCCCCC(=O) OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC CCC=CCCCCCC; CCCCCCCC\C=C/CCCCCCCCCCCC(= O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC( =O)CCCCCCC\C=C/CCCCCC; C[N+](C)(C)CCOP(O )(=O)OCC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC )OC(=O)CCCCCCC/C=C\CCCCCC |
[(2~{R})-2-[(~{Z})-hexadec-9-enoyl]oxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] (~{Z})-docos-13-enoate |
| 12311 |  9ZS CHEMBL4064189 |
2 | C16 H12 Cl2 N4 O | InChI=1S/C16H12Cl2N4O/c17 -9-2-1-3-10(18)12(9)14-20 -11-6-7-19-15(13(11)21-14 )22-16(23)8-4-5-8/h1-3,6- 8H,4-5H2,(H,20,21)(H,19,2 2,23); OFPQQEBBZKPLFE-UHFFFAOYSA-N |
Clc1cccc(Cl)c1c2[nH]c3ccnc(NC(=O)C4CC4)c 3n2; c1(c(cccc1Cl)Cl)c4nc3c(ccnc3NC(C2CC 2)=O)n4; c1cc(c(c(c1)Cl)c2[nH]c3ccnc(c3n 2)NC(=O)C4CC4)Cl |
N-[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]cyclopropanecarboxamide |
| 12312 |  9ZT |
0 | C15 H18 O7 | InChI=1S/C15H18O7/c1-22-9 -4-2-8(3-5-9)6-10-12(17)1 3(18)11(16)7-15(10,21)14( 19)20/h2-5,10-11,13,16,18 ,21H,6-7H2,1H3,(H,19,20)/ t10-,11-,13+,15-/m1/s1; KDOXKRDIRCHNDT-UQFNBPPOSA-N |
COc1ccc(C[C@@H]2C(=O)[C@@H](O)[C@H](O)C[ C@]2(O)C(O)=O)cc1; O=C1C(C(O)(C(=O)O)CC( O)C1O)Cc2ccc(OC)cc2; COc1ccc(C[CH]2C(=O) [CH](O)[CH](O)C[C]2(O)C(O)=O)cc1; COc1cc c(cc1)CC2C(=O)C(C(CC2(C(=O)O)O)O)O; COc1 ccc(cc1)C[C@@H]2C(=O)[C@H]([C@@H](C[C@@] 2(C(=O)O)O)O)O |
(1R,2S,4S,5R)-2-(4-methoxyphenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid |
| 12313 |  9ZU |
1 | C23 H17 F3 N2 O4 | InChI=1S/C23H17F3N2O4/c1- 12-14(20(31)19-16(29)8-5- 9-17(19)30)10-11-15-18(12 )21(32)28(13-6-3-2-4-7-13 )22(27-15)23(24,25)26/h2- 4,6-7,10-11,29H,5,8-9H2,1 H3; GGGBHWJELOCVAB-UHFFFAOYSA-N |
Cc1c(ccc2N=C(N(C(=O)c12)c3ccccc3)C(F)(F) F)C(=O)C4=C(O)CCCC4=O; Cc1c(ccc2c1C(=O)N (C(=N2)C(F)(F)F)c3ccccc3)C(=O)C4=C(CCCC4 =O)O |
5-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-2-(trifluoromethyl)quinazolin-4-one |
| 12314 |  9ZV CHEMBL4206721 ZINC000032934908 |
1 | C20 H16 N4 O3 | InChI=1S/C20H16N4O3/c25-1 8(26)11-10-17-21-15-9-5-4 -8-14(15)19-22-20(27)16(2 3-24(17)19)12-13-6-2-1-3- 7-13/h1-9H,10-12H2,(H,25, 26); RRZGYLKTEQRDCA-UHFFFAOYSA-N |
OC(=O)CCC1=Nc2ccccc2C3=NC(=O)C(=NN13)Cc4 ccccc4; c1ccc(cc1)CC2=NN3C(=Nc4ccccc4C3= NC2=O)CCC(=O)O; C(c1ccccc1)C3=NN4C(CCC(= O)O)=Nc2ccccc2C4=NC3=O |
3-(3-benzyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid |
| 12315 |  9ZW |
2 | C23 H25 N O4 | InChI=1S/C23H25NO4/c1-16- 20-9-8-19(27-17(2)18-6-4- 3-5-7-18)14-22(20)28-23(2 5)21(16)15-24-10-12-26-13 -11-24/h3-9,14,17H,10-13, 15H2,1-2H3/t17-/m1/s1; NMSLWOPGBCQVKO-QGZVFWFLSA-N |
CC1=C(C(=O)Oc2c1ccc(c2)O[C@H](C)c3ccccc3 )CN4CCOCC4; C[CH](Oc1ccc2C(=C(CN3CCOCC3) C(=O)Oc2c1)C)c4ccccc4; C[C@@H](Oc1ccc2C( =C(CN3CCOCC3)C(=O)Oc2c1)C)c4ccccc4; CC1= C(C(=O)Oc2c1ccc(c2)OC(C)c3ccccc3)CN4CCOC C4 |
4-methyl-3-(morpholin-4-ylmethyl)-7-[(1~{R})-1-phenylethoxy]chromen-2-one |
| 12316 |  9ZX |
2 | C24 H27 N O4 | InChI=1S/C24H27NO4/c1-17( 19-6-4-3-5-7-19)16-28-20- 8-9-21-18(2)22(24(26)29-2 3(21)14-20)15-25-10-12-27 -13-11-25/h3-9,14,17H,10- 13,15-16H2,1-2H3/t17-/m1/ s1; NTZXVFVJHQUFMZ-QGZVFWFLSA-N |
C[CH](COc1ccc2C(=C(CN3CCOCC3)C(=O)Oc2c1) C)c4ccccc4; CC1=C(C(=O)Oc2c1ccc(c2)OCC(C )c3ccccc3)CN4CCOCC4; CC1=C(C(=O)Oc2c1ccc (c2)OC[C@@H](C)c3ccccc3)CN4CCOCC4; C[C@H ](COc1ccc2C(=C(CN3CCOCC3)C(=O)Oc2c1)C)c4 ccccc4 |
4-methyl-3-(morpholin-4-ylmethyl)-7-[(2~{S})-2-phenylpropoxy]chromen-2-one |
| 12317 |  9ZY ZINC000036047613 |
3 | C20 H13 Cl N2 O4 | InChI=1S/C20H13ClN2O4/c1- 11-9-16(24)27-19-17(11)18 (12-5-3-2-4-6-12)22-23(19 )13-7-8-15(21)14(10-13)20 (25)26/h2-10H,1H3,(H,25,2 6); KSHVOJYZCBOEDY-UHFFFAOYSA-N |
CC1=CC(=O)Oc2c1c(nn2c3ccc(c(c3)C(=O)O)Cl )c4ccccc4; CC1=CC(=O)Oc2n(nc(c3ccccc3)c1 2)c4ccc(Cl)c(c4)C(O)=O; O=C(c4cc(n3c1OC( C=C(c1c(c2ccccc2)n3)C)=O)ccc4Cl)O |
2-chloro-5-(4-methyl-6-oxo-3-phenylpyrano[2,3-c]pyrazol-1(6H)-yl)benzoic acid |
| 12318 |  9ZZ CHEMBL1160028 ZINC000150338833 |
1 | C20 H8 I4 O5 | InChI=1S/C20H8I4O5/c21-11 -5-9-13(7-3-1-2-4-8(7)20( 27)28)10-6-12(22)17(26)15 (24)19(10)29-18(9)14(23)1 6(11)25/h1-6,25H,(H,27,28 ); LAINPTZBIXYTIZ-UHFFFAOYSA-N |
c1ccc(c(c1)C2=C3C=C(C(=O)C(=C3Oc4c2cc(c( c4I)O)I)I)I)C(=O)O; OC(=O)c1ccccc1C2=C3C =C(I)C(=O)C(=C3Oc4c(I)c(O)c(I)cc24)I |
Erythrosin |
| 12319 |  A CHEMBL752 DB00131 ZINC000003860156 |
161 | 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-/m1/s1; UDMBCSSLTHHNCD-KQYNXXCUSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O )[CH](O)[CH]3O; O=P(O)(O)OCC1OC(n2cnc3c( N)ncnc32)C(O)C1O; Nc1ncnc2n(cnc12)[C@@H] 3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)COP(=O)(O)O)O)O)N; c1nc(c2c(n1)n( cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N |
ADENOSINE-5'-MONOPHOSPHATE |
| 12320 |  A00 CHEMBL168640 DB05961 ZINC000003925398 |
4 | C33 H44 N4 O6 S | InChI=1S/C33H44N4O6S/c1-2 4(2)22-37(44(41,42)29-19- 17-27(34)18-20-29)28(23-3 8)16-10-11-21-35-32(39)31 (36-33(40)43-3)30(25-12-6 -4-7-13-25)26-14-8-5-9-15 -26/h4-9,12-15,17-20,24,2 8,30-31,38H,10-11,16,21-2 3,34H2,1-3H3,(H,35,39)(H, 36,40)/t28-,31-/m0/s1; QAHLFXYLXBBCPS-IZEXYCQBSA-N |
CC(C)CN(C(CCCCNC(=O)C(C(c1ccccc1)c2ccccc 2)NC(=O)OC)CO)S(=O)(=O)c3ccc(cc3)N; COC( =O)N[CH](C(c1ccccc1)c2ccccc2)C(=O)NCCCC[ CH](CO)N(CC(C)C)[S](=O)(=O)c3ccc(N)cc3; CC(C)CN([C@@H](CCCCNC(=O)[C@H](C(c1ccccc 1)c2ccccc2)NC(=O)OC)CO)S(=O)(=O)c3ccc(cc 3)N; COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2) C(=O)NCCCC[C@@H](CO)N(CC(C)C)[S](=O)(=O) c3ccc(N)cc3; O=S(=O)(c1ccc(N)cc1)N(C(CCC CNC(=O)C(NC(=O)OC)C(c2ccccc2)c3ccccc3)CO )CC(C)C |
N-[(5S)-5-{[(4-aminophenyl)sulfonyl](isobutyl)amino}-6-hydroxyhexyl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide |
| 12321 |  A01 ZINC000199226705 |
2 | C10 H15 B N O6 | InChI=1S/C10H15BNO6/c1-17 -7-4-3-5-8(18-2)9(7)10(13 )12-6-11(14,15)16/h3-5,14 -16H,6H2,1-2H3,(H,12,13)/ q-1; DRHCTIJAENVGEN-UHFFFAOYSA-N |
[B-](CNC(=O)c1c(cccc1OC)OC)(O)(O)O; COc1 cccc(OC)c1C(=O)NC[B-](O)(O)O |
[(2,6-DIMETHOXYPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-BORON |
| 12322 |  A02 CHEMBL297394 ZINC000169360772 |
1 | C40 H70 N18 O9 | InChI=1S/C40H70N18O9/c41- 16-6-5-11-24(55-26(59)14- 4-2-8-18-49-37(66)31-29(6 1)30(62)38(67-31)58-22-54 -28-32(42)52-21-53-34(28) 58)35(64)48-17-7-1-3-15-2 7(60)56-25(13-10-20-51-40 (46)47)36(65)57-23(33(43) 63)12-9-19-50-39(44)45/h2 1-25,29-31,38,61-62H,1-20 ,41H2,(H2,43,63)(H,48,64) (H,49,66)(H,55,59)(H,56,6 0)(H,57,65)(H2,42,52,53)( H4,44,45,50)(H4,46,47,51) /t23-,24-,25-,29+,30-,31+ ,38-/m1/s1; LIYNJKNSBUCWCZ-SAPGASOESA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)NCCCCC C(=O)NC(CCCCN)C(=O)NCCCCCC(=O)NC(CCCNC(= N)N)C(=O)NC(CCCNC(=N)N)C(=O)N)O)O)N; NCC CC[CH](NC(=O)CCCCCNC(=O)[CH]1O[CH]([CH]( O)[CH]1O)n2cnc3c(N)ncnc23)C(=O)NCCCCCC(= O)N[CH](CCCNC(N)=N)C(=O)N[CH](CCCNC(N)=N )C(N)=O; O=C(N)C(NC(=O)C(NC(=O)CCCCCNC(= O)C(NC(=O)CCCCCNC(=O)C3OC(n2cnc1c(ncnc12 )N)C(O)C3O)CCCCN)CCCNC(=[N@H])N)CCCNC(=[ N@H])N; [H]/N=C(\N)/NCCC[C@H](C(=O)N)NC( =O)[C@@H](CCCN/C(=N/[H])/N)NC(=O)CCCCCNC (=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)[C@@H] 1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O) O; NCCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[ C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C (=O)NCCCCCC(=O)N[C@H](CCCNC(N)=N)C(=O)N[ C@H](CCCNC(N)=N)C(N)=O |
(10R,20R,23R)-10-(4-aminobutyl)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamidopropyl)-1,8,11,18,21-pentaoxo-2,9,12,19,22-pentaazatetracosan-24-amide; ARC-1012 |
| 12323 |  A03 CHEMBL505949 ZINC000169291475 |
2 | C37 H63 N17 O9 | InChI=1S/C37H63N17O9/c1-2 0(51-23(55)12-4-2-7-15-45 -34(62)28-26(57)27(58)35( 63-28)54-19-50-25-29(38)4 8-18-49-31(25)54)32(60)44 -14-6-3-5-13-24(56)52-22( 11-9-17-47-37(42)43)33(61 )53-21(30(39)59)10-8-16-4 6-36(40)41/h18-22,26-28,3 5,57-58H,2-17H2,1H3,(H2,3 9,59)(H,44,60)(H,45,62)(H ,51,55)(H,52,56)(H,53,61) (H2,38,48,49)(H4,40,41,46 )(H4,42,43,47)/t20-,21-,2 2-,26+,27-,28+,35-/m1/s1; SOPDRJHPMMUFQM-ZUGNLIAKSA-N |
[H]/N=C(\N)/NCCC[C@H](C(=O)N)NC(=O)[C@@H ](CCCN/C(=N/[H])/N)NC(=O)CCCCCNC(=O)[C@@ H](C)NC(=O)CCCCCNC(=O)[C@@H]1[C@H]([C@H] ([C@@H](O1)n2cnc3c2ncnc3N)O)O; C[CH](NC( =O)CCCCCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n 2cnc3c(N)ncnc23)C(=O)NCCCCCC(=O)N[CH](CC CNC(N)=N)C(=O)N[CH](CCCNC(N)=N)C(N)=O; O =C(N)C(NC(=O)C(NC(=O)CCCCCNC(=O)C(NC(=O) CCCCCNC(=O)C3OC(n2cnc1c(ncnc12)N)C(O)C3O )C)CCCNC(=[N@H])N)CCCNC(=[N@H])N; CC(C(= O)NCCCCCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC (=N)N)C(=O)N)NC(=O)CCCCCNC(=O)C1C(C(C(O1 )n2cnc3c2ncnc3N)O)O; C[C@@H](NC(=O)CCCCC NC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cn c3c(N)ncnc23)C(=O)NCCCCCC(=O)N[C@H](CCCN C(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(N)=O |
(10R,20R,23R)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamido propyl)-10-methyl-1,8,11,18,21-pentaoxo-2,9,12,19,22-pentaazatetracosan-24-amide; ARC-1039 |
| 12324 |  A04 CHEMBL199441 DB07304 ZINC000004658787 |
1 | C12 H7 F3 O4 | InChI=1S/C12H7F3O4/c13-12 (14,15)19-9-4-2-1-3-7(9)8 -5-6-10(18-8)11(16)17/h1- 6H,(H,16,17); PSLFQKRPFOCZHR-UHFFFAOYSA-N |
OC(=O)c1oc(cc1)c2ccccc2OC(F)(F)F; c1ccc( c(c1)c2ccc(o2)C(=O)O)OC(F)(F)F; O=C(O)c2 oc(c1c(OC(F)(F)F)cccc1)cc2 |
5-[2-(TRIFLUOROMETHOXY)PHENYL]-2-FUROIC ACID |
| 12325 |  A05 CHEMBL199544 DB07305 ZINC000000238077 |
1 | C11 H6 Cl N O5 | InChI=1S/C11H6ClNO5/c12-8 -5-6(13(16)17)1-2-7(8)9-3 -4-10(18-9)11(14)15/h1-5H ,(H,14,15); HDIHNBCCQWMVBW-UHFFFAOYSA-N |
OC(=O)c1oc(cc1)c2ccc(cc2Cl)[N+]([O-])=O; c1cc(c(cc1[N+](=O)[O-])Cl)c2ccc(o2)C(=O )O; O=C(O)c2oc(c1c(Cl)cc([N+]([O-])=O)cc 1)cc2 |
5-(2-CHLORO-4-NITROPHENYL)-2-FUROIC ACID |
| 12326 |  A06 |
1 | C17 H14 Cl2 N2 O2 | InChI=1S/C17H14Cl2N2O2/c1 8-12-3-1-10(2-4-12)11(8-1 7(22)23)7-16-20-14-6-5-13 (19)9-15(14)21-16/h1-6,9, 11H,7-8H2,(H,20,21)(H,22, 23); MOXSMEYUODNXTB-UHFFFAOYSA-N |
c1cc(ccc1C(Cc2[nH]c3ccc(cc3n2)Cl)CC(=O)O )Cl; c1cc(ccc1[C@H](Cc2[nH]c3ccc(cc3n2)C l)CC(=O)O)Cl; OC(=O)CC(Cc1[nH]c2ccc(Cl)c c2n1)c3ccc(Cl)cc3 |
(3S)-4-(5-chloro-1H-benzimidazol-2-yl)-3-(4-chlorophenyl)butanoic acid |
| 12327 |  A07 CHEMBL1095040 ZINC000044460266 |
1 | C17 H16 Cl N3 O | InChI=1S/C17H16ClN3O/c1-2 -6-16(22)19-17-13-9-12(11 -7-4-3-5-8-11)14(18)10-15 (13)20-21-17/h3-5,7-10H,2 ,6H2,1H3,(H2,19,20,21,22); WGVVIVGNBSSANI-UHFFFAOYSA-N |
CCCC(=O)Nc1c2cc(c(cc2[nH]n1)Cl)c3ccccc3; CCCC(=O)Nc1n[nH]c2cc(Cl)c(cc12)c3ccccc3 |
N-(6-chloro-5-phenyl-1H-indazol-3-yl)butanamide |
| 12328 |  A08 ZINC000001403103 |
1 | C13 H8 Cl2 N2 | InChI=1S/C13H8Cl2N2/c14-1 0-6-4-9(5-7-10)11(8-16)12 -2-1-3-13(15)17-12/h1-7,1 1H/t11-/m0/s1; KFUYTJBERFHHIL-NSHDSACASA-N |
c1cc(nc(c1)Cl)[C@@H](C#N)c2ccc(cc2)Cl; C lc1ccc(cc1)[C@H](C#N)c2cccc(Cl)n2; c1cc( nc(c1)Cl)C(C#N)c2ccc(cc2)Cl; Clc1nc(ccc1 )C(C#N)c2ccc(Cl)cc2; Clc1ccc(cc1)[CH](C# N)c2cccc(Cl)n2 |
(2S)-(4-chlorophenyl)(6-chloropyridin-2-yl)ethanenitrile |
| 12329 |  A09 CHEMBL55310 ZINC000004284435 |
5 | C6 H7 N O3 S | InChI=1S/C6H7NO3S/c8-7-11 (9,10)6-4-2-1-3-5-6/h1-5, 7-8H; BRMDATNYMUMZLN-UHFFFAOYSA-N |
c1ccc(cc1)S(=O)(=O)NO; ON[S](=O)(=O)c1cc ccc1; O=S(=O)(NO)c1ccccc1 |
N-hydroxybenzenesulfonamide |
| 12330 |  A0A ZINC000058626861 |
0 | C5 H7 N O5 | InChI=1S/C5H7NO5/c6-3(5(9 )10)1-4(8)11-2-7/h2-3H,1, 6H2,(H,9,10)/t3-/m0/s1; GWMBYHNCVMJVDI-VKHMYHEASA-N |
C(C(C(=O)O)N)C(=O)OC=O; C([C@@H](C(=O)O) N)C(=O)OC=O; N[CH](CC(=O)OC=O)C(O)=O; O= C(OC=O)CC(C(=O)O)N; N[C@@H](CC(=O)OC=O)C (O)=O |
(2S)-2-AMINO-4-(FORMYLOXY)-4-OXOBUTANOIC ACID |
| 12331 |  A0B |
1 | C20 H3 Br4 Cl4 O5 | InChI=1S/C20H4Br4Cl4O5/c2 1-5-1-3-7(8-9(20(31)32)13 (26)15(28)14(27)12(8)25)4 -2-6(22)17(30)11(24)19(4) 33-18(3)10(23)16(5)29/h1- 2,29H,(H,31,32)/p-1; RIVZUHBWXRGVOG-UHFFFAOYSA-M |
c1c2c(c(c(c1Br)[O-])Br)OC3=C(C(=O)C(=CC3 =C2c4c(c(c(c(c4Cl)Cl)Cl)Cl)C(=O)O)Br)Br; OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C2=C3C=C( Br)C(=O)C(=C3Oc4c(Br)c([O-])c(Br)cc24)Br |
Phloxine B; Cyanosine |
| 12332 |  A0C ZINC000263620691 |
1 | C11 H12 N4 O2 S | InChI=1S/C11H12N4O2S/c1-6 -3-7(2)14-11(13-6)18-5-8- 4-9(10(12)16)15-17-8/h3-4 H,5H2,1-2H3,(H2,12,16); LDIXARLLVUNHKY-UHFFFAOYSA-N |
O=C(c1noc(c1)CSc2nc(cc(n2)C)C)N; Cc1cc(C )nc(SCc2onc(c2)C(N)=O)n1; Cc1cc(nc(n1)SC c2cc(no2)C(=O)N)C |
5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]isoxazole-3-carboxamide |
| 12333 |  A0D |
4 | C17 H28 N2 O | InChI=1S/C17H28N2O/c1-2-1 9-5-3-4-15(19)17(20)18-16 -13-7-11-6-12(9-13)10-14( 16)8-11/h11-16H,2-10H2,1H 3,(H,18,20)/t11-,12+,13-, 14+,15-,16-/m1/s1; UJRJQNDIYCDCNX-ZTYXSZCMSA-N |
CCN1CCC[C@@H]1C(=O)NC2C3CC4CC(C3)CC2C4; CCN1CCC[CH]1C(=O)NC2C3CC4CC(C3)CC2C4; CC N1CCCC1C(=O)NC2C3CC4CC(C3)CC2C4; O=C(NC3 C1CC2CC(C1)CC3C2)C4N(CC)CCC4; CC[N@]1CCC [C@@H]1C(=O)NC2C3CC4CC(C3)CC2C4 |
N-adamantan-2-yl-1-ethyl-D-prolinamide; PF-877423; (1S,2R)-N-(2-adamantyl)-1-ethyl-pyrrolidine-2-carboxamide |
| 12334 |  A0E |
2 | C27 H30 F N7 O3 | InChI=1S/C27H30FN7O3/c1-3 7-24-8-7-20(28)15-23(24)3 3-11-13-34(14-12-33)26-21 -17-32-35(27(21)31-18-30- 26)22-6-4-3-5-19(22)16-29 -10-9-25(36)38-2/h3-8,15, 17-18,29H,9-14,16H2,1-2H3; PPQJOTCLVQMNEO-UHFFFAOYSA-N |
Fc1cc(c(OC)cc1)N1CCN(CC1)c1ncnc2c1cnn2c1 ccccc1CNCCC(=O)OC; COc1ccc(cc1N2CCN(CC2) c3c4cnn(c4ncn3)c5ccccc5CNCCC(=O)OC)F; CO C(=O)CCNCc1ccccc1n2ncc3c(ncnc23)N4CCN(CC 4)c5cc(F)ccc5OC |
methyl N-[(2-{4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}phenyl)methyl]-beta-alaninate |
| 12335 |  A0F CHEMBL5612748 |
2 | C22 H16 F3 N3 O S | InChI=1S/C22H16F3N3OS/c23 -22(24,25)20-12-16(10-11- 26-20)27-13-19-14-28-21(3 0-19)15-6-8-18(9-7-15)29- 17-4-2-1-3-5-17/h1-12,14H ,13H2,(H,26,27); GXBJUAYHTJSJOV-UHFFFAOYSA-N |
FC(F)(F)c1cc(NCc2sc(nc2)c3ccc(Oc4ccccc4) cc3)ccn1; c1ccc(cc1)Oc2ccc(cc2)c3ncc(s3) CNc4ccnc(c4)C(F)(F)F |
N-[[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine; N-((2-(4-phenoxyphenyl)thiazol-5-yl)methyl)-2-(trifluoromethyl)pyridin-4-amine |
| 12336 |  A0G |
0 | C3 H5 N O3 | InChI=1S/C3H5NO3/c4-2(1-5 )3(6)7/h1,5H,4H2,(H,6,7)/ b2-1-; WHJXQGXBUYGBMM-UPHRSURJSA-N |
C(=C(/C(=O)O)\N)\O; NC(=C\O)/C(O)=O; C(= C(C(=O)O)N)O; NC(=CO)C(O)=O; C(=O)(/C(N) =C/O)O |
(2Z)-2-amino-3-hydroxyprop-2-enoic acid |
| 12337 |  A0H CHEMBL1230687 ZINC000058626863 |
1 | C24 H25 Cl N6 O3 S | InChI=1S/C24H25ClN6O3S/c1 -35(32,33)27-14-17-3-2-4- 18(13-17)21-16-31-22(25)1 5-26-24(31)23(29-21)28-19 -5-7-20(8-6-19)30-9-11-34 -12-10-30/h2-8,13,15-16,2 7H,9-12,14H2,1H3,(H,28,29 ); BHSRVQWRAVCUOG-UHFFFAOYSA-N |
CS(=O)(=O)NCc1cccc(c1)c2cn3c(cnc3c(n2)Nc 4ccc(cc4)N5CCOCC5)Cl; O=S(=O)(NCc1cccc(c 1)c3nc(c2ncc(Cl)n2c3)Nc5ccc(N4CCOCC4)cc5 )C; C[S](=O)(=O)NCc1cccc(c1)c2cn3c(Cl)cn c3c(Nc4ccc(cc4)N5CCOCC5)n2 |
N-(3-{3-chloro-8-[(4-morpholin-4-ylphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzyl)methanesulfonamide |
| 12338 |  A0I |
2 | C9 H17 N4 O13 P3 | InChI=1S/C9H17N4O13P3/c10 -5-1-2-13(9(16)11-5)8-7(1 5)6(14)4(25-8)3-24-27(17, 18)12-28(19,20)26-29(21,2 2)23/h1-2,4,6-8,14-15H,3H 2,(H2,10,11,16)(H2,21,22, 23)(H3,12,17,18,19,20)/t4 -,6-,7-,8-/m1/s1; HVZVBWDHTKBLAI-XVFCMESISA-N |
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(NP(= O)(O)OP(=O)(O)O)O)O)O; NC1=NC(=O)N(C=C1) [C@@H]2O[C@H](CO[P](O)(=O)N[P](O)(=O)O[P ](O)(O)=O)[C@@H](O)[C@H]2O; C1=CN(C(=O)N =C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O )(NP(=O)(O)OP(=O)(O)O)O)O)O; NC1=NC(=O)N (C=C1)[CH]2O[CH](CO[P](O)(=O)N[P](O)(=O) O[P](O)(O)=O)[CH](O)[CH]2O |
[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[oxidanyl(phosphonooxy)phosphoryl]phosphonamidic acid |
| 12339 |  A0J ZINC000230472474 |
1 | C20 H19 N3 O | InChI=1S/C20H19N3O/c1-20( 11-14-6-4-3-5-7-14)17-10- 15(16-12-21-23(2)13-16)8- 9-18(17)22-19(20)24/h3-10 ,12-13H,11H2,1-2H3,(H,22, 24)/t20-/m1/s1; PXFSEAGTJRSUCG-HXUWFJFHSA-N |
C[C@]1(c2cc(ccc2NC1=O)c3cnn(c3)C)Cc4cccc c4; Cn1cc(cn1)c2ccc3NC(=O)[C@](C)(Cc4ccc cc4)c3c2; Cn1cc(cn1)c2ccc3NC(=O)[C](C)(C c4ccccc4)c3c2; CC1(c2cc(ccc2NC1=O)c3cnn( c3)C)Cc4ccccc4 |
3-BENZYL-3-METHYL-5-(1-METHYLPYRAZOL-4-YL)INDOLIN-2-ONE |
| 12340 |  A0K |
2 | C9 H18 O8 | InChI=1S/C9H18O8/c10-1-4( 2-11)16-9-8(15)7(14)6(13) 5(3-12)17-9/h4-15H,1-3H2/ t5-,6-,7+,8-,9+/m1/s1; AQTKXCPRNZDOJU-ZEBDFXRSSA-N |
OCC(CO)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH] 1O; OCC(CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@ H](O)[C@H]1O; C([C@@H]1[C@H]([C@@H]([C@H ]([C@H](O1)OC(CO)CO)O)O)O)O; C(C1C(C(C(C (O1)OC(CO)CO)O)O)O)O |
1,3-dihydroxypropan-2-yl alpha-D-glucopyranoside; (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[1,3-bis(oxidanyl)propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol; 1,3-dihydroxypropan-2-yl alpha-D-glucoside; 1,3-dihydroxypropan-2-yl D-glucoside; 1,3-dihydroxypropan-2-yl glucoside |
| 12341 |  A0L CHEMBL4546069 |
1 | C31 H34 N6 O4 | InChI=1S/C31H34N6O4/c1-6- 7-12-25-32-19(2)24(17-26- 33-29(36-40-26)31(3,4)5)2 8(38)37(25)18-20-13-15-21 (16-14-20)22-10-8-9-11-23 (22)27-34-30(39)41-35-27/ h8-11,13-16H,6-7,12,17-18 H2,1-5H3,(H,34,35,39); NFWXOLWPQYHMBW-UHFFFAOYSA-N |
CCCCC1=NC(=C(Cc2onc(n2)C(C)(C)C)C(=O)N1C c3ccc(cc3)c4ccccc4C5=NOC(=O)N5)C; c5(CC4 =C(N=C(CCCC)N(Cc3ccc(c1c(cccc1)C=2NC(=O) ON=2)cc3)C4=O)C)nc(C(C)(C)C)no5; CCCCC1= NC(=C(C(=O)N1Cc2ccc(cc2)c3ccccc3C4=NOC(= O)N4)Cc5nc(no5)C(C)(C)C)C |
2-butyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-3-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}pyrimidin-4(3H)-one |
| 12342 |  A0M |
1 | C25 H22 N2 O6 | InChI=1S/C25H22N2O6/c1-3- 33-25(32)23-26-17-13-12-1 6(22(30)21-18(28)10-7-11- 19(21)29)14(2)20(17)24(31 )27(23)15-8-5-4-6-9-15/h4 -6,8-9,12-13,28H,3,7,10-1 1H2,1-2H3; AUUQMCPECJKYRI-UHFFFAOYSA-N |
CCOC(=O)C1=Nc2ccc(c(c2C(=O)N1c3ccccc3)C) C(=O)C4=C(CCCC4=O)O; CCOC(=O)C1=Nc2ccc(c (C)c2C(=O)N1c3ccccc3)C(=O)C4=C(O)CCCC4=O |
ethyl 5-methyl-4-oxidanylidene-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2-carboxylate |
| 12343 |  A0O CHEMBL52229 ZINC000000000566 |
21 | C15 H16 O3 | InChI=1S/C15H16O3/c1-10(2 )4-7-12-13(17-3)8-5-11-6- 9-14(16)18-15(11)12/h4-6, 8-9H,7H2,1-3H3; MBRLOUHOWLUMFF-UHFFFAOYSA-N |
COc1ccc2C=CC(=O)Oc2c1CC=C(C)C; CC(=CCc1c (ccc2c1OC(=O)C=C2)OC)C |
7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one |
| 12344 |  A0P DB04395 ZINC000053683526 |
1 | C10 H17 N6 O12 P3 | InChI=1S/C10H17N6O12P3/c1 1-8-5-9(13-2-12-8)16(3-14 -5)10-7(18)6(17)4(27-10)1 -26-31(24,25)28-30(22,23) 15-29(19,20)21/h2-4,6-7,1 0,17-18H,1H2,(H,24,25)(H2 ,11,12,13)(H4,15,19,20,21 ,22,23)/t4-,6-,7+,10+/m0/ s1; PVKSNHVPLWYQGJ-FCIPNVEPSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O P(=O)(NP(=O)(O)O)O)O)O)N; Nc1ncnc2n(cnc1 2)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P] (O)(O)=O)[CH](O)[CH]3O; c1nc(c2c(n1)n(cn 2)[C@H]3[C@@H]([C@H]([C@@H](O3)CO[P@@](= O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N; Nc1n cnc2n(cnc12)[C@@H]3O[C@@H](CO[P](O)(=O)O [P](O)(=O)N[P](O)(O)=O)[C@H](O)[C@H]3O |
9-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-alpha-L-arabinofuranosyl}-9H-purin-6-amine |
| 12345 |  A0Q CHEMBL3604124 ZINC000166498437 |
4 | C24 H26 N4 O2 | InChI=1S/C24H26N4O2/c1-27 -12-14-28(15-13-27)21-9-1 0-23(30-18-19-6-3-2-4-7-1 9)22(16-21)24(29)26-20-8- 5-11-25-17-20/h2-11,16-17 H,12-15,18H2,1H3,(H,26,29 ); QGEBKIOJSNPDFE-UHFFFAOYSA-N |
CN1CCN(CC1)c2ccc(OCc3ccccc3)c(c2)C(=O)Nc 4cccnc4; CN1CCN(CC1)c2ccc(c(c2)C(=O)Nc3c ccnc3)OCc4ccccc4 |
5-(4-methylpiperazin-1-yl)-2-phenylmethoxy-~{N}-pyridin-3-yl-benzamide |
| 12346 |  A0R CHEMBL575499 ZINC000004252570 |
1 | C16 H14 O4 | InChI=1S/C16H14O4/c1-20-1 6-5-3-2-4-11(16)6-9-14(18 )13-8-7-12(17)10-15(13)19 /h2-10,17,19H,1H3/b9-6+; ODLVGCCGMXGMGZ-RMKNXTFCSA-N |
COc1ccccc1C=CC(=O)c2ccc(cc2O)O; COc1cccc c1\C=C\C(=O)c2ccc(O)cc2O; COc1ccccc1C=CC (=O)c2ccc(O)cc2O; COc1ccccc1/C=C/C(=O)c2 ccc(cc2O)O |
2',4'-dihydroxy-2-methoxychalcone |
| 12347 |  A0S CHEMBL5084397 ZINC000003660381 |
1 | C21 H16 Br F N2 O3 | InChI=1S/C21H16BrFN2O3/c1 -12-2-7-16-15(10-12)20(13 -3-5-14(23)6-4-13)25(11-1 9(26)24-16)21(27)17-8-9-1 8(22)28-17/h2-10,20H,11H2 ,1H3,(H,24,26)/t20-/m1/s1; IPHKQIFYQWJQAB-HXUWFJFHSA-N |
Cc1ccc2c(c1)[C@H](N(CC(=O)N2)C(=O)c3ccc( o3)Br)c4ccc(cc4)F; Cc1ccc2NC(=O)CN([C@H] (c3ccc(F)cc3)c2c1)C(=O)c4oc(Br)cc4; Cc1c cc2c(c1)C(N(CC(=O)N2)C(=O)c3ccc(o3)Br)c4 ccc(cc4)F; c14c(C(N(CC(=O)N1)C(c2ccc(Br) o2)=O)c3ccc(cc3)F)cc(cc4)C; Cc1ccc2NC(=O )CN([CH](c3ccc(F)cc3)c2c1)C(=O)c4oc(Br)c c4 |
(5R)-4-(5-bromofuran-2-carbonyl)-5-(4-fluorophenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one |
| 12348 |  A0T CHEMBL2178134 ZINC000095578650 |
2 | C19 H21 F4 N5 O3 | InChI=1S/C19H21F4N5O3/c1- 3-24-16-12(19(21,22)23)10 -25-18(27-16)26-14-9-13(2 0)11(8-15(14)30-2)17(29)2 8-4-6-31-7-5-28/h8-10H,3- 7H2,1-2H3,(H2,24,25,26,27 ); XCFLWTZSJYBCPF-UHFFFAOYSA-N |
CCNc1nc(Nc2cc(F)c(cc2OC)C(=O)N3CCOCC3)nc c1C(F)(F)F; CCNc1c(cnc(n1)Nc2cc(c(cc2OC) C(=O)N3CCOCC3)F)C(F)(F)F |
[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoranyl-5-methoxy-phenyl]-morpholin-4-yl-methanone |
| 12349 |  A0U |
2 | C16 H24 N4 O3 | InChI=1S/C16H24N4O3/c1-16 (2,3)23-15(22)18-20(12-17 )11-14(21)19(4)10-13-8-6- 5-7-9-13/h5-9,12,17H,10-1 1H2,1-4H3,(H,18,22)/b17-1 2+; NNHMMRHKBKUPKO-SFQUDFHCSA-N |
[H]/N=C/N(CC(=O)N(C)Cc1ccccc1)NC(=O)OC(C )(C)C; CC(C)(C)OC(=O)NN(CC(=O)N(C)Cc1ccc cc1)C=N; CN(Cc1ccccc1)C(=O)CN(NC(=O)OC(C )(C)C)C=N |
~{tert}-butyl ~{N}-[iminomethyl-[2-[methyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl]amino]carbamate |
| 12350 |  A0V |
4 | C4 H7 B N3 O7 P | InChI=1S/C4H7BN3O7P/c9-4( 10)3-1-8(7-6-3)2-5(11)15- 16(12,13)14/h1,11H,2H2,(H ,9,10)(H2,12,13,14); AEBNZGMSDDIREX-UHFFFAOYSA-N |
OB(Cn1cc(nn1)C(O)=O)O[P](O)(O)=O; C(B(OP (O)(O)=O)O)n1nnc(c1)C(O)=O; B(Cn1cc(nn1) C(=O)O)(O)OP(=O)(O)O |
1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazole-4-carboxylic acid |
| 12351 |  A0W CHEMBL4163812 |
1 | C19 H27 N3 O6 | InChI=1S/C19H27N3O6/c23-1 4(24)11-20-16(25)15-17(26 )21(12-7-3-1-4-8-12)19(28 )22(18(15)27)13-9-5-2-6-1 0-13/h12-13,26H,1-11H2,(H ,20,25)(H,23,24); NVTKJBXOBFRPLQ-UHFFFAOYSA-N |
C1CCC(CC1)N2C(=C(C(=O)N(C2=O)C3CCCCC3)C( =O)NCC(=O)O)O; OC(=O)CNC(=O)C1=C(O)N(C2C CCCC2)C(=O)N(C3CCCCC3)C1=O |
2-[[1,3-dicyclohexyl-4-oxidanyl-2,6-bis(oxidanylidene)pyrimidin-5-yl]carbonylamino]ethanoic acid |
| 12352 |  A0X CHEMBL5422091 |
1 | C35 H32 F3 N7 O3 | InChI=1S/C35H32F3N7O3/c1- 22-20-44(21-41-22)28-16-2 5(35(36,37)38)15-26(17-28 )42-33(46)30-18-29-14-24( 23(30)2)8-9-27-19-40-32-1 1-10-31(43-45(27)32)34(47 )39-12-6-4-3-5-7-13-48-29 /h10-11,14-21H,3-7,12-13H 2,1-2H3,(H,39,47)(H,42,46 ); UUEKSMCPYQPFQV-UHFFFAOYSA-N |
Cc1cn(cn1)c2cc(cc(c2)NC(=O)c3cc4cc(c3C)C #Cc5cnc6n5nc(cc6)C(=O)NCCCCCCCO4)C(F)(F) F; Cc1cn(cn1)c2cc(NC(=O)c3cc4OCCCCCCCNC( =O)c5ccc6ncc(C#Cc(c4)c3C)n6n5)cc(c2)C(F) (F)F |
4^6-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-14-oxo-5-oxa-13-aza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide |
| 12353 |  A0Y |
4 | C9 H10 B F3 N5 O7 P S | InChI=1S/C9H10BF3N5O7PS/c 11-9(12,13)6-3-5(8-15-17- 18-16-8)1-2-7(6)27(23,24) 14-4-10(19)25-26(20,21)22 /h1-3,14,19H,4H2,(H2,20,2 1,22)(H,15,16,17,18); XBAWENGVMJDDFO-UHFFFAOYSA-N |
B(CNS(=O)(=O)c1ccc(cc1C(F)(F)F)c2[nH]nnn 2)(O)OP(=O)(O)O; OB(CN[S](=O)(=O)c1ccc(c c1C(F)(F)F)c2[nH]nnn2)O[P](O)(O)=O |
phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]borinic acid |
| 12354 |  A0Z |
3 | C15 H16 I4 N2 O2 | InChI=1S/C15H16I4N2O2/c16 -10-11(17)13(19)15-14(12( 10)18)20-8-21(15)7-5-3-1- 2-4-6-9(22)23/h8H,1-7H2,( H,22,23); SOZPAXYVOXMMIO-UHFFFAOYSA-N |
OC(=O)CCCCCCCn1cnc2c(I)c(I)c(I)c(I)c12; c1nc2c(n1CCCCCCCC(=O)O)c(c(c(c2I)I)I)I |
8-[4,5,6,7-tetrakis(iodanyl)benzimidazol-1-yl]octanoic acid |
| 12355 |  A11 CHEMBL1221660 DB07306 ZINC000039187978 |
2 | C13 H18 Cl N3 O2 | InChI=1S/C13H18ClN3O2/c1- 2-19-13(18)17-7-4-11(5-8- 17)16-12-9-10(14)3-6-15-1 2/h3,6,9,11H,2,4-5,7-8H2, 1H3,(H,15,16); YQEYLCGMINXDBN-UHFFFAOYSA-N |
CCOC(=O)N1CCC(CC1)Nc2cc(Cl)ccn2; CCOC(=O )N1CCC(CC1)Nc2cc(ccn2)Cl; O=C(OCC)N2CCC( Nc1nccc(Cl)c1)CC2 |
ETHYL 4-[(4-CHLOROPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE |
| 12356 |  A12 CHEMBL583969 DB03148 ZINC000013527614 |
27 | C11 H17 N5 O9 P2 | InChI=1S/C11H17N5O9P2/c12 -9-6-10(14-2-13-9)16(3-15 -6)11-8(18)7(17)5(25-11)1 -24-27(22,23)4-26(19,20)2 1/h2-3,5,7-8,11,17-18H,1, 4H2,(H,22,23)(H2,12,13,14 )(H2,19,20,21)/t5-,7-,8-, 11-/m1/s1; OLCWZBFDIYXLAA-IOSLPCCCSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(CP( =O)(O)O)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[ CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH] 3O; O=P(O)(O)CP(=O)(O)OCC3OC(n2cnc1c(ncn c12)N)C(O)C3O; c1nc(c2c(n1)n(cn2)[C@H]3[ C@@H]([C@@H]([C@H](O3)CO[P@](=O)(CP(=O)( O)O)O)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@ H](CO[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C @H]3O |
PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER; ALPHA,BETA-METHYLENEADENOSINE-5'-DIPHOSPHATE |
| 12357 |  A13 CHEMBL504181 ZINC000000039502 |
1 | C6 H6 F3 N3 | InChI=1S/C6H6F3N3/c1-3-2- 4(6(7,8)9)12-5(10)11-3/h2 H,1H3,(H2,10,11,12); CNTCLEOUAMWZGS-UHFFFAOYSA-N |
FC(F)(F)c1nc(nc(c1)C)N; Cc1cc(nc(N)n1)C( F)(F)F; Cc1cc(nc(n1)N)C(F)(F)F |
4-METHYL-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-AMINE |
| 12358 |  A14 ZINC000016052232 |
1 | C15 H22 N2 O6 S | InChI=1S/C15H22N2O6S/c1-1 5(2)9(14(22)23)8-11(19)10 (12(8)24-15)17-7(18)5-3-4 -6(16)13(20)21/h6,8-10,12 H,3-5,16H2,1-2H3,(H,17,18 )(H,20,21)(H,22,23)/t6-,8 -,9-,10+,12-/m0/s1; FIHUDIADLMVJET-CEAFUOJOSA-N |
CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H](N)C(O )=O)C(=O)[C@@H]2[C@H]1C(O)=O; CC1(C)S[CH ]2[CH](NC(=O)CCC[CH](N)C(O)=O)C(=O)[CH]2 [CH]1C(O)=O; O=C(O)C1C(SC2C(C(=O)C12)NC( =O)CCCC(C(=O)O)N)(C)C; CC1(C(C2C(S1)C(C2 =O)NC(=O)CCCC(C(=O)O)N)C(=O)O)C; CC1([C@ @H]([C@@H]2[C@H](S1)[C@@H](C2=O)NC(=O)CC C[C@@H](C(=O)O)N)C(=O)O)C |
(1S,4S,5S,7R)-7-{[(5S)-5-AMINO-5-CARBOXYPENTANOYL]AMINO}-3,3-DIMETHYL-6-OXO-2-THIABICYCLO[3.2.0]HEPTANE-4-CARBOXYLIC ACID |
| 12359 |  A15 CHEMBL67116 ZINC000013477123 |
1 | C24 H14 Cl2 O4 | InChI=1S/C24H14Cl2O4/c25- 18-11-14(7-9-20(18)27)24( 15-8-10-21(28)19(26)12-15 )17-6-2-4-13-3-1-5-16(22( 13)17)23(29)30-24/h1-12,2 7-28H; HCQHFJBXXMFZHF-UHFFFAOYSA-N |
Clc1c(O)ccc(c1)C4(OC(=O)c2c3c(ccc2)cccc3 4)c5ccc(O)c(Cl)c5; Oc1ccc(cc1Cl)C2(OC(=O )c3cccc4cccc2c34)c5ccc(O)c(Cl)c5; c1cc2c ccc3c2c(c1)C(=O)OC3(c4ccc(c(c4)Cl)O)c5cc c(c(c5)Cl)O |
3'-3"-DICHLOROPHENOL-1,8-3H-BENZO[DE]ISOCHROMEN-1-ONE; A156 |
| 12360 |  A16 ZINC000064511976 |
10 | C19 H35 N O13 | InChI=1S/C19H35NO13/c1-5- 9(20-7-2-6(3-21)10(23)13( 26)11(7)24)12(25)16(29)19 (31-5)33-17-8(4-22)32-18( 30)15(28)14(17)27/h5-30H, 2-4H2,1H3/t5-,6-,7+,8-,9- ,10-,11+,12+,13+,14-,15-, 16-,17-,18-,19-/m1/s1; ARPGGXAVVRZVTA-FCTHMPQMSA-N |
C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O [CH]2CO)[CH](O)[CH](O)[CH]1N[CH]3C[CH](C O)[CH](O)[CH](O)[CH]3O; C[C@@H]1[C@H]([C @@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H] ([C@@H]([C@H]2O)O)O)CO)O)O)N[C@H]3CC([C@ H]([C@@H]([C@H]3O)O)O)CO; C[C@H]1O[C@H]( O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2 CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]3C[C@H] (CO)[C@@H](O)[C@H](O)[C@H]3O; CC1C(C(C(C (O1)OC2C(OC(C(C2O)O)O)CO)O)O)NC3CC(C(C(C 3O)O)O)CO; OC3C(OC2OC(C)C(NC1CC(CO)C(O)C (O)C1O)C(O)C2O)C(OC(O)C3O)CO |
4-O-(4,6-dideoxy-4-{[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}-alpha-D-glucopyranosyl)-beta-D-glucopyranose |
| 12361 |  A17 CHEMBL492265 DB07307 ZINC000034285200 |
4 | C26 H23 N3 O | InChI=1S/C26H23N3O/c1-16- 5-3-4-6-22(16)25-23-12-9- 18(13-20(23)15-27-29-25)2 4-14-19(8-7-17(24)2)26(30 )28-21-10-11-21/h3-9,12-1 5,21H,10-11H2,1-2H3,(H,28 ,30); GQXMJOSCBRZMKE-UHFFFAOYSA-N |
Cc1ccccc1c2c3ccc(cc3cnn2)c4cc(ccc4C)C(=O )NC5CC5; Cc1ccccc1c2nncc3cc(ccc23)c4cc(c cc4C)C(=O)NC5CC5; O=C(NC1CC1)c5cc(c2ccc3 c(c2)cnnc3c4ccccc4C)c(cc5)C |
N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide |
| 12362 |  A18 CHEMBL197550 DB07308 ZINC000016052425 |
1 | C12 H9 Cl O3 | InChI=1S/C12H9ClO3/c13-10 -4-2-1-3-8(10)7-9-5-6-11( 16-9)12(14)15/h1-6H,7H2,( H,14,15); YRUPEIZURHOLHV-UHFFFAOYSA-N |
Clc1ccccc1Cc2oc(cc2)C(=O)O; OC(=O)c1oc(C c2ccccc2Cl)cc1; c1ccc(c(c1)Cc2ccc(o2)C(= O)O)Cl |
5-(2-CHLOROBENZYL)-2-FUROIC ACID |
| 12363 |  A19 CHEMBL212522 DB07309 ZINC000000754636 |
1 | C13 H9 Br Cl N O4 S | InChI=1S/C13H9BrClNO4S/c1 4-8-1-6-12(11(7-8)13(17)1 8)16-21(19,20)10-4-2-9(15 )3-5-10/h1-7,16H,(H,17,18 ); JDVLYAYDIMUAAC-UHFFFAOYSA-N |
OC(=O)c1cc(Br)ccc1N[S](=O)(=O)c2ccc(Cl)c c2; Brc2cc(c(NS(=O)(=O)c1ccc(Cl)cc1)cc2) C(=O)O; c1cc(ccc1S(=O)(=O)Nc2ccc(cc2C(=O )O)Br)Cl |
5-BROMO-2-{[(4-CHLOROPHENYL)SULFONYL]AMINO}BENZOIC ACID |
| 12364 |  A1A CHEMBL197165 ZINC000016051827 |
2 | C33 H40 N4 O6 | InChI=1S/C33H40N4O6/c1-22 (2)28(35-32(41)43-3)30(39 )36-37(20-24-14-8-5-9-15- 24)21-33(42,19-23-12-6-4- 7-13-23)31(40)34-29-26-17 -11-10-16-25(26)18-27(29) 38/h4-17,22,27-29,38,42H, 18-21H2,1-3H3,(H,34,40)(H ,35,41)(H,36,39)/t27-,28+ ,29+,33+/m1/s1; KEFISYJDRSSULW-GQPDOWDHSA-N |
CC(C)[C@@H](C(=O)N[N@](Cc1ccccc1)C[C@@]( Cc2ccccc2)(C(=O)N[C@H]3c4ccccc4C[C@H]3O) O)NC(=O)OC; O=C(OC)NC(C(=O)NN(Cc1ccccc1) CC(O)(C(=O)NC3c2ccccc2CC3O)Cc4ccccc4)C(C )C; COC(=O)N[C@@H](C(C)C)C(=O)NN(Cc1cccc c1)C[C@@](O)(Cc2ccccc2)C(=O)N[C@@H]3[C@H ](O)Cc4ccccc34; COC(=O)N[CH](C(C)C)C(=O) NN(Cc1ccccc1)C[C](O)(Cc2ccccc2)C(=O)N[CH ]3[CH](O)Cc4ccccc34; CC(C)C(C(=O)NN(Cc1c cccc1)CC(Cc2ccccc2)(C(=O)NC3c4ccccc4CC3O )O)NC(=O)OC |
6-AMINO HEXANOIC ACID |
| 12365 |  A1A00 |
1 | C18 H19 N7 O2 | InChI=1S/C18H19N7O2/c26-1 3-5-2-8-25(13)24-17-14-11 -3-1-4-12(22-18(27)21-10- 6-7-10)15(11)23-16(14)19- 9-20-17/h1,3-4,9-10H,2,5- 8H2,(H2,21,22,27)(H2,19,2 0,23,24); ICIAISPSYYZBKM-UHFFFAOYSA-N |
O=C(NC1CC1)Nc2cccc3c2[nH]c4ncnc(NN5CCCC5 =O)c34; O=C(NC1CC1)Nc1cccc2c3c(ncnc3[NH] c21)NN1CCCC1=O; c1cc2c3c([nH]c2c(c1)NC(= O)NC4CC4)ncnc3NN5CCCC5=O |
N-cyclopropyl-N'-{4-[(2-oxopyrrolidin-1-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}urea |
| 12366 |  A1A01 |
1 | C15 H14 F N5 O | InChI=1S/C15H14FN5O/c1-8- 2-5-12(22)21(8)20-15-13-1 0-4-3-9(16)6-11(10)19-14( 13)17-7-18-15/h3-4,6-8H,2 ,5H2,1H3,(H2,17,18,19,20) /t8-/m0/s1; UHALWXUZDPMFAG-QMMMGPOBSA-N |
C[CH]1CCC(=O)N1Nc2ncnc3[nH]c4cc(F)ccc4c2 3; C[C@H]1CCC(=O)N1Nc2ncnc3[nH]c4cc(F)cc c4c23; C[C@H]1CCC(=O)N1Nc2c3c4ccc(cc4[nH ]c3ncn2)F; Fc1ccc2c3c(ncnc3[NH]c2c1)NN1C (=O)CCC1C; CC1CCC(=O)N1Nc2c3c4ccc(cc4[nH ]c3ncn2)F |
(5S)-1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-5-methylpyrrolidin-2-one |
| 12367 |  A1A02 |
1 | C15 H14 F N5 O | InChI=1S/C15H14FN5O/c1-8- 2-5-12(22)21(8)20-15-13-1 0-4-3-9(16)6-11(10)19-14( 13)17-7-18-15/h3-4,6-8H,2 ,5H2,1H3,(H2,17,18,19,20) /t8-/m1/s1; UHALWXUZDPMFAG-MRVPVSSYSA-N |
C[CH]1CCC(=O)N1Nc2ncnc3[nH]c4cc(F)ccc4c2 3; C[C@@H]1CCC(=O)N1Nc2ncnc3[nH]c4cc(F)c cc4c23; Fc1ccc2c3c(ncnc3[NH]c2c1)NN1C(=O )CCC1C; CC1CCC(=O)N1Nc2c3c4ccc(cc4[nH]c3 ncn2)F; C[C@@H]1CCC(=O)N1Nc2c3c4ccc(cc4[ nH]c3ncn2)F |
(5R)-1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-5-methylpyrrolidin-2-one |
| 12368 |  A1A03 |
2 | C17 H18 N6 O3 | InChI=1S/C17H18N6O3/c1-2- 26-17(25)20-11-6-3-5-10-1 3-15(21-14(10)11)18-9-19- 16(13)22-23-8-4-7-12(23)2 4/h3,5-6,9H,2,4,7-8H2,1H3 ,(H,20,25)(H2,18,19,21,22 ); DTTQNQUZFTVYFL-UHFFFAOYSA-N |
O=C(OCC)Nc1cccc2c3c(ncnc3[NH]c21)NN1CCCC 1=O; CCOC(=O)Nc1cccc2c1[nH]c3ncnc(NN4CCC C4=O)c23; CCOC(=O)Nc1cccc2c1[nH]c3c2c(nc n3)NN4CCCC4=O |
ethyl {4-[(2-oxopyrrolidin-1-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}carbamate |
| 12369 |  A1A04 |
2 | C24 H23 F N6 | InChI=1S/C24H23FN6/c1-30- 8-10-31(11-9-30)22-5-3-18 (13-20(22)25)24-19-12-16( 2-4-21(19)28-15-29-24)17- 6-7-27-23(26)14-17/h2-7,1 2-15H,8-11H2,1H3,(H2,26,2 7); IRBNSGDBRRBWDJ-UHFFFAOYSA-N |
CN1CCN(CC1)c2ccc(cc2F)c3ncnc4ccc(cc34)c5 ccnc(N)c5; CN1CCN(CC1)c1ccc(cc1F)c1ncnc2 ccc(cc21)c1ccnc(N)c1; CN1CCN(CC1)c2ccc(c c2F)c3c4cc(ccc4ncn3)c5ccnc(c5)N |
(4P)-4-{(4M)-4-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]quinazolin-6-yl}pyridin-2-amine |
| 12370 |  A1A05 |
4 | C16 H15 F2 N3 O6 P2 S | InChI=1S/C16H15F2N3O6P2S/ c17-16(18)6-11(16)8-1-3-9 (4-2-8)12-5-10-13(19-7-20 -14(10)30-12)21-15(28(22, 23)24)29(25,26)27/h1-5,7, 11,15H,6H2,(H,19,20,21)(H 2,22,23,24)(H2,25,26,27); VVDXYOLRKZUNHL-UHFFFAOYSA-N |
c1cc(ccc1c2cc3c(ncnc3s2)NC(P(=O)(O)O)P(= O)(O)O)[C@@H]4CC4(F)F; O[P](O)(=O)C(Nc1n cnc2sc(cc12)c3ccc(cc3)[CH]4CC4(F)F)[P](O )(O)=O; O=P(O)(O)C(Nc1ncnc2sc(cc12)c1ccc (cc1)C1CC1(F)F)P(=O)(O)O; c1cc(ccc1c2cc3 c(ncnc3s2)NC(P(=O)(O)O)P(=O)(O)O)C4CC4(F )F; O[P](O)(=O)C(Nc1ncnc2sc(cc12)c3ccc(c c3)[C@H]4CC4(F)F)[P](O)(O)=O |
{[(6-{4-[(1R)-2,2-difluorocyclopropyl]phenyl}thieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid) |
| 12371 |  A1A06 |
1 | C30 H33 F3 N4 O3 S | InChI=1S/C30H33F3N4O3S/c3 1-30(32,33)29(40)36-20-27 (38)37-25(17-22-9-3-1-4-1 0-22)21-41-26(18-23-11-5- 2-6-12-23)28(39)35-16-8-1 4-24-13-7-15-34-19-24/h1- 7,9-13,15,19,25-26H,8,14, 16-18,20-21H2,(H,35,39)(H ,36,40)(H,37,38)/t25-,26+ /m0/s1; DWYGERMVFBUIQJ-IZZNHLLZSA-N |
FC(F)(F)C(=O)NCC(=O)N[C@H](CS[C@H](Cc1cc ccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3; FC(F)( F)C(=O)NCC(=O)N[CH](CS[CH](Cc1ccccc1)C(= O)NCCCc2cccnc2)Cc3ccccc3; c1ccc(cc1)CC(C SC(Cc2ccccc2)C(=O)NCCCc3cccnc3)NC(=O)CNC (=O)C(F)(F)F; FC(F)(F)C(=O)NCC(=O)NC(Cc1 ccccc1)CSC(Cc1ccccc1)C(=O)NCCCc1cccnc1; c1ccc(cc1)C[C@@H](CS[C@H](Cc2ccccc2)C(=O )NCCCc3cccnc3)NC(=O)CNC(=O)C(F)(F)F |
(2R)-3-phenyl-2-{[(2S)-3-phenyl-2-{[N-(trifluoroacetyl)glycyl]amino}propyl]sulfanyl}-N-[3-(pyridin-3-yl)propyl]propanamide |
| 12372 |  A1A07 |
1 | C29 H31 F3 N4 O3 S | InChI=1S/C29H31F3N4O3S/c3 0-29(31,32)28(39)35-19-26 (37)36-24(16-21-8-3-1-4-9 -21)20-40-25(17-22-10-5-2 -6-11-22)27(38)34-15-13-2 3-12-7-14-33-18-23/h1-12, 14,18,24-25H,13,15-17,19- 20H2,(H,34,38)(H,35,39)(H ,36,37)/t24-,25+/m0/s1; GEIFBNQNQIBUCF-LOSJGSFVSA-N |
c1ccc(cc1)C[C@@H](CS[C@H](Cc2ccccc2)C(=O )NCCc3cccnc3)NC(=O)CNC(=O)C(F)(F)F; c1cc c(cc1)CC(CSC(Cc2ccccc2)C(=O)NCCc3cccnc3) NC(=O)CNC(=O)C(F)(F)F; FC(F)(F)C(=O)NCC( =O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc2cc cnc2)Cc3ccccc3; FC(F)(F)C(=O)NCC(=O)N[CH ](CS[CH](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3c cccc3; FC(F)(F)C(=O)NCC(=O)NC(Cc1ccccc1) CSC(Cc1ccccc1)C(=O)NCCc1cccnc1 |
(2R)-3-phenyl-2-{[(2S)-3-phenyl-2-{[N-(trifluoroacetyl)glycyl]amino}propyl]sulfanyl}-N-[2-(pyridin-3-yl)ethyl]propanamide |
| 12373 |  A1A08 |
1 | C28 H30 F3 N3 O2 S | InChI=1S/C28H30F3N3O2S/c2 9-28(30,31)27(36)34-24(17 -21-9-3-1-4-10-21)20-37-2 5(18-22-11-5-2-6-12-22)26 (35)33-16-8-14-23-13-7-15 -32-19-23/h1-7,9-13,15,19 ,24-25H,8,14,16-18,20H2,( H,33,35)(H,34,36)/t24-,25 +/m0/s1; XEMIEHOJAVNCBX-LOSJGSFVSA-N |
FC(F)(F)C(=O)N[CH](CS[CH](Cc1ccccc1)C(=O )NCCCc2cccnc2)Cc3ccccc3; FC(F)(F)C(=O)NC (Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCCc1cccn c1; FC(F)(F)C(=O)N[C@H](CS[C@H](Cc1ccccc 1)C(=O)NCCCc2cccnc2)Cc3ccccc3; c1ccc(cc1 )CC(CSC(Cc2ccccc2)C(=O)NCCCc3cccnc3)NC(= O)C(F)(F)F; c1ccc(cc1)C[C@@H](CS[C@H](Cc 2ccccc2)C(=O)NCCCc3cccnc3)NC(=O)C(F)(F)F |
(2R)-3-phenyl-2-{[(2S)-3-phenyl-2-(2,2,2-trifluoroacetamido)propyl]sulfanyl}-N-[3-(pyridin-3-yl)propyl]propanamide |
| 12374 |  A1A09 |
1 | C22 H33 N3 O5 | InChI=1S/C22H33N3O5/c1-15 (2)11-19(25-22(29)30-14-1 6-7-4-3-5-8-16)21(28)24-1 8(13-26)12-17-9-6-10-23-2 0(17)27/h3-5,7-8,15,17-19 ,26H,6,9-14H2,1-2H3,(H,23 ,27)(H,24,28)(H,25,29)/t1 7-,18-,19-/m0/s1; STPDARUYNFKYNM-FHWLQOOXSA-N |
CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C O)C[CH]2CCCNC2=O; CC(C)CC(C(=O)NC(CC1CCC NC1=O)CO)NC(=O)OCc2ccccc2; CC(C)C[C@H](N C(=O)OCc1ccccc1)C(=O)N[C@H](CO)C[C@@H]2C CCNC2=O; CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N C(CC1CCCNC1=O)CO; CC(C)C[C@@H](C(=O)N[C@ @H](C[C@@H]1CCCNC1=O)CO)NC(=O)OCc2ccccc2 |
N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-L-leucinamide |
| 12375 |  A1A0A |
8 | C18 H19 F4 N3 | InChI=1S/C18H19F4N3/c1-11 -6-15(24-16(23)7-11)13-8- 12(9-14(19)17(13)20)10-25 -4-2-18(21,22)3-5-25/h6-9 H,2-5,10H2,1H3,(H2,23,24); UDTZICNKNULRRC-UHFFFAOYSA-N |
Cc1cc(nc(c1)N)c2cc(cc(c2F)F)CN3CCC(CC3)( F)F; Cc1cc(nc(N)c1)c1cc(cc(F)c1F)CN1CCC( F)(F)CC1; Cc1cc(N)nc(c1)c2cc(CN3CCC(F)(F )CC3)cc(F)c2F |
(6M)-6-{5-[(4,4-difluoropiperidin-1-yl)methyl]-2,3-difluorophenyl}-4-methylpyridin-2-amine |
| 12376 |  A1A0B |
9 | C14 H15 F2 N3 | InChI=1S/C14H15F2N3/c1-8- 3-12(19-13(17)4-8)10-5-9( 7-18-2)6-11(15)14(10)16/h 3-6,18H,7H2,1-2H3,(H2,17, 19); XVCKDVNNJHQEHU-UHFFFAOYSA-N |
Cc1cc(nc(c1)N)c2cc(cc(c2F)F)CNC; CNCc1cc (F)c(F)c(c1)c2cc(C)cc(N)n2; Cc1cc(nc(N)c 1)c1cc(CNC)cc(F)c1F |
(6M)-6-{2,3-difluoro-5-[(methylamino)methyl]phenyl}-4-methylpyridin-2-amine |
| 12377 |  A1A0C |
9 | C15 H17 F2 N3 | InChI=1S/C15H17F2N3/c1-9- 5-13(20-14(18)6-9)11-7-10 (3-4-19-2)8-12(16)15(11)1 7/h5-8,19H,3-4H2,1-2H3,(H 2,18,20); NVUAHSFKXLOVDJ-UHFFFAOYSA-N |
Cc1cc(nc(N)c1)c1cc(CCNC)cc(F)c1F; CNCCc1 cc(F)c(F)c(c1)c2cc(C)cc(N)n2; Cc1cc(nc(c 1)N)c2cc(cc(c2F)F)CCNC |
(6M)-6-{2,3-difluoro-5-[2-(methylamino)ethyl]phenyl}-4-methylpyridin-2-amine |
| 12378 |  A1A0D |
9 | C16 H15 F4 N3 | InChI=1S/C16H15F4N3/c1-9- 2-13(22-14(21)3-9)11-4-10 (5-12(17)15(11)18)6-23-7- 16(19,20)8-23/h2-5H,6-8H2 ,1H3,(H2,21,22); ZBCONLWMLUYADU-UHFFFAOYSA-N |
Cc1cc(nc(c1)N)c2cc(cc(c2F)F)CN3CC(C3)(F) F; Cc1cc(N)nc(c1)c2cc(CN3CC(F)(F)C3)cc(F )c2F; Cc1cc(nc(N)c1)c1cc(cc(F)c1F)CN1CC( F)(F)C1 |
(6M)-6-{5-[(3,3-difluoroazetidin-1-yl)methyl]-2,3-difluorophenyl}-4-methylpyridin-2-amine |
| 12379 |  A1A0E |
9 | C13 H16 N4 | InChI=1S/C13H16N4/c1-9-3- 12(17-13(14)4-9)11-5-10(6 -15-2)7-16-8-11/h3-5,7-8, 15H,6H2,1-2H3,(H2,14,17); HVNNTPIADDMWDC-UHFFFAOYSA-N |
CNCc1cncc(c1)c2cc(C)cc(N)n2; Cc1cc(nc(N) c1)c1cc(CNC)cnc1; Cc1cc(nc(c1)N)c2cc(cnc 2)CNC |
(2M)-4-methyl-5'-[(methylamino)methyl][2,3'-bipyridin]-6-amine |
| 12380 |  A1A0F |
9 | C15 H16 F3 N3 | InChI=1S/C15H16F3N3/c1-9- 3-13(21-14(19)4-9)11-5-10 (8-20-2)6-12(7-11)15(16,1 7)18/h3-7,20H,8H2,1-2H3,( H2,19,21); YJIPEJKUMNDXSN-UHFFFAOYSA-N |
Cc1cc(nc(c1)N)c2cc(cc(c2)C(F)(F)F)CNC; C NCc1cc(cc(c1)C(F)(F)F)c2cc(C)cc(N)n2; Cc 1cc(nc(N)c1)c1cc(CNC)cc(c1)C(F)(F)F |
(6P)-4-methyl-6-{3-[(methylamino)methyl]-5-(trifluoromethyl)phenyl}pyridin-2-amine |
| 12381 |  A1A0G |
5 | C14 H16 Cl N3 | InChI=1S/C14H16ClN3/c1-9- 3-13(18-14(16)4-9)11-5-10 (8-17-2)6-12(15)7-11/h3-7 ,17H,8H2,1-2H3,(H2,16,18); JITPECVQOVGCHH-UHFFFAOYSA-N |
Cc1cc(nc(N)c1)c1cc(CNC)cc(Cl)c1; Cc1cc(n c(c1)N)c2cc(cc(c2)Cl)CNC; CNCc1cc(Cl)cc( c1)c2cc(C)cc(N)n2 |
(6P)-6-{3-chloro-5-[(methylamino)methyl]phenyl}-4-methylpyridin-2-amine |
| 12382 |  A1A0H |
8 | C14 H16 F N3 | InChI=1S/C14H16FN3/c1-9-3 -13(18-14(16)4-9)11-5-10( 8-17-2)6-12(15)7-11/h3-7, 17H,8H2,1-2H3,(H2,16,18); NTNUKPFXYUDXRM-UHFFFAOYSA-N |
Cc1cc(nc(N)c1)c1cc(CNC)cc(F)c1; Cc1cc(nc (c1)N)c2cc(cc(c2)F)CNC; CNCc1cc(F)cc(c1) c2cc(C)cc(N)n2 |
(6M)-6-{3-fluoro-5-[(methylamino)methyl]phenyl}-4-methylpyridin-2-amine |
| 12383 |  A1A0I |
1 | C7 H5 I N4 | InChI=1S/C7H5IN4/c8-6-4-2 -1-3-5(6)7-9-11-12-10-7/h 1-4H,(H,9,10,11,12); BISBCDUUTDMGBR-UHFFFAOYSA-N |
Ic1ccccc1c2n[nH]nn2; Ic1ccccc1c1n[NH]nn1 ; c1ccc(c(c1)c2n[nH]nn2)I |
5-(2-iodophenyl)-2H-tetrazole |
| 12384 |  A1A0J |
6 | C13 H13 N3 O3 | InChI=1S/C13H13N3O3/c1-15 -8-4-2-3-5-9(8)16(13(15)1 9)10-6-7-11(17)14-12(10)1 8/h2-5,10H,6-7H2,1H3,(H,1 4,17,18)/t10-/m0/s1; VFDZUWPTOYTMAL-JTQLQIEISA-N |
CN1c2ccccc2N(C1=O)[C@H]3CCC(=O)NC3=O; CN 1C(=O)N([C@H]2CCC(=O)NC2=O)c3ccccc13; CN 1c2ccccc2N(C1=O)C3CCC(=O)NC3=O; O=C1NC(= O)CCC1N1c2ccccc2N(C)C1=O; CN1C(=O)N([CH] 2CCC(=O)NC2=O)c3ccccc13 |
(3S)-3-(3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzimidazol-1-yl)piperidine-2,6-dione |
| 12385 |  A1A0K |
5 | C15 H17 F2 N3 | InChI=1S/C15H17F2N3/c1-9- 4-13(19-14(18)5-9)11-6-10 (8-20(2)3)7-12(16)15(11)1 7/h4-7H,8H2,1-3H3,(H2,18, 19); ZPIMILKLEUONLM-UHFFFAOYSA-N |
Cc1cc(nc(N)c1)c1cc(CN(C)C)cc(F)c1F; Cc1c c(nc(c1)N)c2cc(cc(c2F)F)CN(C)C; CN(C)Cc1 cc(F)c(F)c(c1)c2cc(C)cc(N)n2 |
(6M)-6-{5-[(dimethylamino)methyl]-2,3-difluorophenyl}-4-methylpyridin-2-amine |
| 12386 |  A1A0L |
0 | C10 H15 N2 O8 P | InChI=1S/C10H15N2O8P/c1-5 -3-12(10(14)11-8(5)18-2)9 -7(13)6(4-19-9)20-21(15,1 6)17/h3,6-7,9,13H,4H2,1-2 H3,(H2,15,16,17)/t6-,7+,9 +/m0/s1; OJDLFCPBILBUDP-LKEWCRSYSA-N |
O=P(O)(O)OC1COC(N2C=C(C)C(=NC2=O)OC)C1O; CC1=CN(C(=O)N=C1OC)[C@H]2[C@@H]([C@H](C O2)OP(=O)(O)O)O; COC1=NC(=O)N(C=C1C)[CH] 2OC[CH](O[P](O)(O)=O)[CH]2O; CC1=CN(C(=O )N=C1OC)C2C(C(CO2)OP(=O)(O)O)O; COC1=NC( =O)N(C=C1C)[C@@H]2OC[C@H](O[P](O)(O)=O)[ C@H]2O |
1-{(2R,3R,4S)-3-hydroxy-4-[(trihydroxy-lambda~5~-phosphanyl)oxy]oxolan-2-yl}-4-methoxy-5-methylpyrimidin-2(1H)-one |
| 12387 |  A1A0M CHEMBL5422710 |
1 | C27 H25 F2 N9 | InChI=1S/C27H25F2N9/c28-1 9-6-5-17(10-20(19)29)21-1 1-18(13-38-16-36-24-25(30 )34-15-35-26(24)38)22(12- 33-21)37-9-3-7-27(31,14-3 7)23-4-1-2-8-32-23/h1-2,4 -6,8,10-12,15-16H,3,7,9,1 3-14,31H2,(H2,30,34,35)/t 27-/m1/s1; FXAXMDGEXGUYBN-HHHXNRCGSA-N |
c1ccnc(c1)[C@]2(CCCN(C2)c3cnc(cc3Cn4cnc5 c4ncnc5N)c6ccc(c(c6)F)F)N; Fc1ccc(cc1F)c 1cc(Cn2cnc3c(N)ncnc32)c(cn1)N1CCCC(N)(C1 )c1ccccn1; Nc1ncnc2n(Cc3cc(ncc3N4CCC[C@@ ](N)(C4)c5ccccn5)c6ccc(F)c(F)c6)cnc12; N c1ncnc2n(Cc3cc(ncc3N4CCC[C](N)(C4)c5cccc n5)c6ccc(F)c(F)c6)cnc12; c1ccnc(c1)C2(CC CN(C2)c3cnc(cc3Cn4cnc5c4ncnc5N)c6ccc(c(c 6)F)F)N |
9-{[(2M)-5-[(3R)-3-amino-3-(pyridin-2-yl)piperidin-1-yl]-2-(3,4-difluorophenyl)pyridin-4-yl]methyl}-9H-purin-6-amine |
| 12388 |  A1A0N |
5 | C15 H18 Cl N3 | InChI=1S/C15H18ClN3/c1-10 -4-14(18-15(17)5-10)12-6- 11(9-19(2)3)7-13(16)8-12/ h4-8H,9H2,1-3H3,(H2,17,18 ); FVHSWGPRANGFSY-UHFFFAOYSA-N |
CN(C)Cc1cc(Cl)cc(c1)c2cc(C)cc(N)n2; Cc1c c(nc(N)c1)c1cc(CN(C)C)cc(Cl)c1; Cc1cc(nc (c1)N)c2cc(cc(c2)Cl)CN(C)C |
(6P)-6-{3-chloro-5-[(dimethylamino)methyl]phenyl}-4-methylpyridin-2-amine |
| 12389 |  A1A0O CHEMBL487095 |
7 | C10 H19 N O6 | InChI=1S/C10H19NO6/c12-6- 8(14)10(16)9(15)7(13)5-11 -1-3-17-4-2-11/h8-10,12,1 4-16H,1-6H2/t8-,9-,10-/m1 /s1; JPANQHVKLYKLEB-OPRDCNLKSA-N |
O=C(CN1CCOCC1)C(O)C(O)C(O)CO; C1COCCN1CC (=O)C(C(C(CO)O)O)O; OC[CH](O)[CH](O)[CH] (O)C(=O)CN1CCOCC1; C1COCCN1CC(=O)[C@H]([ C@@H]([C@@H](CO)O)O)O; OC[C@@H](O)[C@@H] (O)[C@H](O)C(=O)CN1CCOCC1 |
1-deoxy-1-(morpholin-4-yl)-D-fructose; 1-Deoxy-1-morpholino-D-fructose |
| 12390 |  A1A0P |
270 | C38 H74 N O8 P | InChI=1S/C38H74NO8P/c1-3- 5-7-9-11-13-15-17-19-20-2 2-24-26-28-30-37(40)44-34 -36(35-46-48(42,43)45-33- 32-39)47-38(41)31-29-27-2 5-23-21-18-16-14-12-10-8- 6-4-2/h15,17,36H,3-14,16, 18-35,39H2,1-2H3,(H,42,43 )/b17-15-/t36-/m1/s1; STZSQXAKBIOPFK-HZVSPZAISA-N |
NCCOP(O)(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCC CC)OC(=O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCC CC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCC) COP(=O)(O)OCCN; CCCCCCCCCCCCCCCC(=O)OC(C OC(=O)CCCCCCCC=CCCCCCCC)COP(=O)(O)OCCN; CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC C\C=C/CCCCCCC)CO[P](O)(=O)OCCN; CCCCCCCC CCCCCCCC(=O)O[CH](COC(=O)CCCCCCCC=CCCCCC CC)CO[P](O)(=O)OCCN |
(2R)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(hexadecanoyloxy)propyl (9Z)-heptadec-9-enoate |
| 12391 |  A1A0Q |
2 | C16 H16 F N5 O | InChI=1S/C16H16FN5O/c1-16 (2)6-5-12(23)22(16)21-15- 13-10-4-3-9(17)7-11(10)20 -14(13)18-8-19-15/h3-4,7- 8H,5-6H2,1-2H3,(H2,18,19, 20,21); FRVSBRRIUMMGMU-UHFFFAOYSA-N |
CC1(CCC(=O)N1Nc2c3c4ccc(cc4[nH]c3ncn2)F) C; CC1(C)CCC(=O)N1Nc2ncnc3[nH]c4cc(F)ccc 4c23; Fc1ccc2c3c(ncnc3[NH]c2c1)NN1C(=O)C CC1(C)C |
1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-5,5-dimethylpyrrolidin-2-one |
| 12392 |  A1A0R |
2 | C20 H16 F N5 O | InChI=1S/C20H16FN5O/c21-1 3-6-7-14-15(10-13)24-19-1 8(14)20(23-11-22-19)25-26 -16(8-9-17(26)27)12-4-2-1 -3-5-12/h1-7,10-11,16H,8- 9H2,(H2,22,23,24,25)/t16- /m1/s1; TYRMPBYKQUAOMJ-MRXNPFEDSA-N |
Fc1ccc2c([nH]c3ncnc(NN4[CH](CCC4=O)c5ccc cc5)c23)c1; c1ccc(cc1)C2CCC(=O)N2Nc3c4c5 ccc(cc5[nH]c4ncn3)F; Fc1ccc2c3c(ncnc3[NH ]c2c1)NN1C(=O)CCC1c1ccccc1; c1ccc(cc1)[C @H]2CCC(=O)N2Nc3c4c5ccc(cc5[nH]c4ncn3)F; Fc1ccc2c([nH]c3ncnc(NN4[C@H](CCC4=O)c5c cccc5)c23)c1 |
(5R)-1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-5-phenylpyrrolidin-2-one |
| 12393 |  A1A0S |
4 | C23 H30 N2 O2 | InChI=1S/C23H30N2O2/c1-26 -22-12-11-17-14-19(10-9-1 8(17)15-22)23(24-27-2)20- 6-5-13-25(16-20)21-7-3-4- 8-21/h9-12,14-15,20-21H,3 -8,13,16H2,1-2H3/b24-23-/ t20-/m1/s1; OOQFGLNLHKAAOI-LRVSTDGRSA-N |
COc1ccc2cc(ccc2c1)C(=N\OC)\C1CCCN(C1)C1C CCC1; COc1ccc2cc(ccc2c1)/C(=N/OC)/[C@@H] 3CCCN(C3)C4CCCC4; CON=C([CH]1CCCN(C1)C2C CCC2)c3ccc4cc(OC)ccc4c3; COc1ccc2cc(ccc2 c1)C(=NOC)C3CCCN(C3)C4CCCC4; CO/N=C([C@@ H]1CCCN(C1)C2CCCC2)/c3ccc4cc(OC)ccc4c3 |
(E)-1-[(3R)-1-cyclopentylpiperidin-3-yl]-N-methoxy-1-(6-methoxynaphthalen-2-yl)methanimine |
| 12394 |  A1A0T CHEMBL5811345 |
4 | C22 H27 N O2 | InChI=1S/C22H27NO2/c1-25- 21-11-10-16-13-18(9-8-17( 16)14-21)22(24)19-5-4-12- 23(15-19)20-6-2-3-7-20/h8 -11,13-14,19-20H,2-7,12,1 5H2,1H3/t19-/m1/s1; JNSVKSRNLAOUJI-LJQANCHMSA-N |
COc1ccc2cc(ccc2c1)C(=O)C3CCCN(C3)C4CCCC4 ; COc1ccc2cc(ccc2c1)C(=O)[CH]3CCCN(C3)C4 CCCC4; COc1ccc2cc(ccc2c1)C(=O)[C@@H]3CCC N(C3)C4CCCC4; COc1ccc2cc(ccc2c1)C(=O)C1C CCN(C1)C1CCCC1 |
[(3R)-1-cyclopentylpiperidin-3-yl](6-methoxynaphthalen-2-yl)methanone |
| 12395 |  A1A0U |
1 | C24 H32 N2 O3 | InChI=1S/C24H32N2O3/c1-28 -23-12-7-17-14-19(6-5-18( 17)15-23)24(25-29-2)20-4- 3-13-26(16-20)21-8-10-22( 27)11-9-21/h5-7,12,14-15, 20-22,27H,3-4,8-11,13,16H 2,1-2H3/b25-24-/t20-,21-, 22+/m1/s1; HBEFVCXLBNQERU-VKIXPFCZSA-N |
COc1ccc2cc(ccc2c1)C(=NOC)C3CCCN(C3)C4CCC (CC4)O; CON=C([CH]1CCCN(C1)[CH]2CC[CH](O )CC2)c3ccc4cc(OC)ccc4c3; COc1ccc2cc(ccc2 c1)C(=N\OC)\C1CCCN(C1)C1CCC(O)CC1; CO\N= C(/[C@@H]1CCCN(C1)[C@H]2CC[C@@H](O)CC2)c 3ccc4cc(OC)ccc4c3; COc1ccc2cc(ccc2c1)/C( =N/OC)/[C@@H]3CCCN(C3)C4CCC(CC4)O |
(1S,4s)-4-{(3R)-3-[(E)-(methoxyimino)(6-methoxynaphthalen-2-yl)methyl]piperidin-1-yl}cyclohexan-1-ol |
| 12396 |  A1A0V |
4 | C23 H29 N O3 | InChI=1S/C23H29NO3/c1-27- 22-11-6-16-13-18(5-4-17(1 6)14-22)23(26)19-3-2-12-2 4(15-19)20-7-9-21(25)10-8 -20/h4-6,11,13-14,19-21,2 5H,2-3,7-10,12,15H2,1H3/t 19-,20-,21+/m1/s1; GSSMSWNJYKSGQN-NJYVYQBISA-N |
COc1ccc2cc(ccc2c1)C(=O)[C@@H]3CCCN(C3)C4 CCC(CC4)O; COc1ccc2cc(ccc2c1)C(=O)[CH]3C CCN(C3)[CH]4CC[CH](O)CC4; COc1ccc2cc(ccc 2c1)C(=O)C3CCCN(C3)C4CCC(CC4)O; COc1ccc2 cc(ccc2c1)C(=O)C1CCCN(C1)C1CCC(O)CC1; CO c1ccc2cc(ccc2c1)C(=O)[C@@H]3CCCN(C3)[C@H ]4CC[C@@H](O)CC4 |
{(3R)-1-[(1s,4S)-4-hydroxycyclohexyl]piperidin-3-yl}(6-methoxynaphthalen-2-yl)methanone |
| 12397 |  A1A0X |
0 | C6 H7 N O2 S | InChI=1S/C6H7NO2S/c1-3-5( 7)4(2-10-3)6(8)9/h2H,7H2, 1H3,(H,8,9); UEGHDHJPAIWDJC-UHFFFAOYSA-N |
Cc1c(c(cs1)C(=O)O)N; Cc1scc(C(O)=O)c1N | 4-amino-5-methylthiophene-3-carboxylic acid |
| 12398 |  A1A0Z |
1 | C20 H16 F N5 O | InChI=1S/C20H16FN5O/c21-1 3-6-7-14-15(10-13)24-19-1 8(14)20(23-11-22-19)25-26 -16(8-9-17(26)27)12-4-2-1 -3-5-12/h1-7,10-11,16H,8- 9H2,(H2,22,23,24,25)/t16- /m0/s1; TYRMPBYKQUAOMJ-INIZCTEOSA-N |
Fc1ccc2c([nH]c3ncnc(NN4[CH](CCC4=O)c5ccc cc5)c23)c1; c1ccc(cc1)C2CCC(=O)N2Nc3c4c5 ccc(cc5[nH]c4ncn3)F; c1ccc(cc1)[C@@H]2CC C(=O)N2Nc3c4c5ccc(cc5[nH]c4ncn3)F; Fc1cc c2c([nH]c3ncnc(NN4[C@@H](CCC4=O)c5ccccc5 )c23)c1; Fc1ccc2c3c(ncnc3[NH]c2c1)NN1C(= O)CCC1c1ccccc1 |
(5S)-1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-5-phenylpyrrolidin-2-one |
| 12399 |  A1A10 |
1 | C21 H19 N5 O | InChI=1S/C21H19N5O/c22-21 -25-18-3-1-2-16(20(18)26- 21)13-19(27)24-17-6-4-14( 5-7-17)12-15-8-10-23-11-9 -15/h1-11H,12-13H2,(H,24, 27)(H3,22,25,26); AGVCSHCLKHPSSZ-UHFFFAOYSA-N |
O=C(Nc1ccc(Cc2ccncc2)cc1)Cc1cccc2[NH]c(N )nc12; c1cc(c2c(c1)[nH]c(n2)N)CC(=O)Nc3c cc(cc3)Cc4ccncc4; Nc1[nH]c2cccc(CC(=O)Nc 3ccc(Cc4ccncc4)cc3)c2n1 |
2-(2-amino-1H-1,3-benzimidazol-4-yl)-N-{4-[(pyridin-4-yl)methyl]phenyl}acetamide |
| 12400 |  A1A12 |
4 | C23 H21 N5 O3 | InChI=1S/C23H21N5O3/c1-13 -26-27-23-19(11-21(29)31- 3)25-22(17-12-24-18-7-5-4 -6-15(17)18)16-10-14(30-2 )8-9-20(16)28(13)23/h4-10 ,12,19,24H,11H2,1-3H3/t19 -/m0/s1; YGHWBBGWCJTVIN-IBGZPJMESA-N |
Cc1nnc2n1-c3ccc(cc3C(=NC2CC(=O)OC)c4c[nH ]c5c4cccc5)OC; Cc1nnc2n1-c3ccc(cc3C(=N[C @H]2CC(=O)OC)c4c[nH]c5c4cccc5)OC; COC(=O )C[CH]1N=C(c2c[nH]c3ccccc23)c4cc(OC)ccc4 n5c(C)nnc15; COC(=O)C[C@@H]1N=C(c2c[nH]c 3ccccc23)c4cc(OC)ccc4n5c(C)nnc15; O=C(OC )CC1N=C(c2cc(OC)ccc2n2c(C)nnc12)c1c[NH]c 2ccccc21 |
methyl [(4S,6M,10aM)-6-(1H-indol-3-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate |