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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 21801 | D40 | 2 | C22 H24 N2 O3 | InChI=1S/C22H24N2O3/c1-21 (2,3)27-20(26)24-14-13-22 (18(24)15-9-5-4-6-10-15)1 6-11-7-8-12-17(16)23-19(2 2)25/h4-12,18H,13-14H2,1- 3H3,(H,23,25)/t18-,22-/m0 /s1; FXVLEOBGAHQNAI-AVRDEDQJSA-N |
CC(C)(C)OC(=O)N1CCC2(C1c3ccccc3)c4ccccc4 NC2=O; CC(C)(C)OC(=O)N1CC[C]2([CH]1c3ccc cc3)C(=O)Nc4ccccc24; CC(C)(C)OC(=O)N1CC[ C@@]2([C@@H]1c3ccccc3)c4ccccc4NC2=O; CC( C)(C)OC(=O)N1CC[C@]2([C@@H]1c3ccccc3)C(= O)Nc4ccccc24 |
~{tert}-butyl (2'~{S},3~{S})-2-oxidanylidene-2'-phenyl-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate |
| 21802 | D41 CHEMBL3634880 ZINC000263620962 |
1 | C16 H18 N6 O | InChI=1S/C16H18N6O/c1-16( 2,3)15-20-11(10-5-4-6-19- 10)8-7-9(13(18)23)12(17)2 1-14(8)22-15/h4-7,19H,1-3 H3,(H2,18,23)(H2,17,20,21 ,22); QZUNGZQACLCXSW-UHFFFAOYSA-N |
CC(C)(C)c1nc2nc(N)c(cc2c(n1)c3[nH]ccc3)C (N)=O; O=C(N)c1cc2c(nc(nc2nc1N)C(C)(C)C) c3cccn3; CC(C)(C)c1nc(c2cc(c(nc2n1)N)C(= O)N)c3ccc[nH]3 |
7-amino-2-tert-butyl-4-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxamide |
| 21803 | D42 CHEMBL325023 DB07622 ZINC000000595002 |
1 | C21 H23 N7 O2 S | InChI=1S/C21H23N7O2S/c1-1 1-20(31-12(2)22-11)18-16- 17(24-25-18)13-5-4-6-14(1 5(13)19(16)29)23-21(30)26 -28-9-7-27(3)8-10-28/h4-6 H,7-10H2,1-3H3,(H,24,25)( H2,23,26,30); KRKQVGZXTNLQSV-UHFFFAOYSA-N |
CN1CCN(CC1)NC(=O)Nc2cccc3c4n[nH]c(c5sc(C )nc5C)c4C(=O)c23; O=C(NN1CCN(C)CC1)Nc2cc cc3c2C(=O)c4c(nnc34)c5sc(nc5C)C; Cc1c(sc (n1)C)c2c3c(n[nH]2)-c4cccc(c4C3=O)NC(=O) NN5CCN(CC5)C |
1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)-3-(4-METHYLPIPERAZIN-1-YL)UREA; DPH-042562 |
| 21804 | D43 | 4 | C19 H26 N2 O3 | InChI=1S/C19H26N2O3/c1-12 (2)15-19(10-11-21(15)17(2 3)24-18(3,4)5)13-8-6-7-9- 14(13)20-16(19)22/h6-9,12 ,15H,10-11H2,1-5H3,(H,20, 22)/t15-,19-/m0/s1; PENVAQPGQMBKCU-KXBFYZLASA-N |
CC(C)C1C2(CCN1C(=O)OC(C)(C)C)c3ccccc3NC2 =O; CC(C)[C@H]1[C@]2(CCN1C(=O)OC(C)(C)C) c3ccccc3NC2=O; CC(C)[CH]1N(CC[C]12C(=O)N c3ccccc23)C(=O)OC(C)(C)C; CC(C)[C@@H]1N( CC[C@@]12C(=O)Nc3ccccc23)C(=O)OC(C)(C)C |
~{tert}-butyl (2'~{S},3~{S})-2-oxidanylidene-2'-propan-2-yl-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate |
| 21805 | D44 CHEMBL4800372 ZINC000004643724 |
4 | C16 H16 N4 O S | InChI=1S/C16H16N4OS/c1-2- 11-6-3-4-7-12(11)18-14(21 )10-22-16-19-13-8-5-9-17- 15(13)20-16/h3-9H,2,10H2, 1H3,(H,18,21)(H,17,19,20); LGTSSAOGGPBTGN-UHFFFAOYSA-N |
O=C(Nc1ccccc1CC)CSc3nc2cccnc2n3; CCc1ccc cc1NC(=O)CSc2[nH]c3ncccc3n2; CCc1ccccc1N C(=O)CSc2[nH]c3c(n2)cccn3 |
N-(2-ethylphenyl)-2-(3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide |
| 21806 | D45 CHEMBL4202524 |
7 | C18 H22 N4 O4 S2 | InChI=1S/C18H22N4O4S2/c1- 21-11-19-27(23,24)17-7-5- 13(9-15(17)21)3-4-14-6-8- 18-16(10-14)22(2)12-20-28 (18,25)26/h5-10,19-20H,3- 4,11-12H2,1-2H3; PZUOXMWBXQXKJK-UHFFFAOYSA-N |
CN1CNS(=O)(=O)c2c1cc(cc2)CCc3ccc4c(c3)N( CNS4(=O)=O)C; CN1CN[S](=O)(=O)c2ccc(CCc3 ccc4c(c3)N(C)CN[S]4(=O)=O)cc12 |
6,6'-(Ethane-1,2-diyl)bis(4-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide) |
| 21807 | D46 CHEMBL1681798 ZINC000043198287 |
1 | C20 H19 Cl N4 O2 S2 | InChI=1S/C20H19ClN4O2S2/c 1-25-9-8-14-16(11-25)29-2 0(24-14)19(27)23-13-5-3-2 -4-12(13)10-22-18(26)15-6 -7-17(21)28-15/h2-7H,8-11 H2,1H3,(H,22,26)(H,23,27); LMUFNFLXBDOGET-UHFFFAOYSA-N |
CN1CCc2c(sc(n2)C(=O)Nc3ccccc3CNC(=O)c4cc c(s4)Cl)C1; C[N@@]1CCc2c(sc(n2)C(=O)Nc3c cccc3CNC(=O)c4ccc(s4)Cl)C1; CN1CCc2nc(sc 2C1)C(=O)Nc3ccccc3CNC(=O)c4sc(Cl)cc4; Cl c1sc(cc1)C(=O)NCc2ccccc2NC(=O)c3nc4c(s3) CN(CC4)C |
N-[2-({[(5-chlorothiophen-2-yl)carbonyl]amino}methyl)phenyl]-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide |
| 21808 | D47 | 2 | C26 H19 Cl F N3 O2 S2 | InChI=1S/C26H19ClFN3O2S2/ c27-19-4-1-2-5-21(19)35-2 4-20(32)14-26(31-25(24)33 ,16-12-13-34-15-16)22-6-3 -7-23(30-22)29-18-10-8-17 (28)9-11-18/h1-13,15,24H, 14H2,(H,29,30)(H,31,33)/t 24-,26-/m0/s1; QQAHTOHBFSHZCZ-AHWVRZQESA-N |
c1ccc(c(c1)SC2C(=O)CC(NC2=O)(c3ccsc3)c4c ccc(n4)Nc5ccc(cc5)F)Cl; c1(c(cccc1)SC2C( NC(CC2=O)(c3nc(ccc3)Nc4ccc(cc4)F)c5cscc5 )=O)Cl; c1ccc(c(c1)S[C@H]2C(=O)C[C@](NC2 =O)(c3ccsc3)c4cccc(n4)Nc5ccc(cc5)F)Cl; F c1ccc(Nc2cccc(n2)[C@]3(CC(=O)[C@H](Sc4cc ccc4Cl)C(=O)N3)c5cscc5)cc1; Fc1ccc(Nc2cc cc(n2)[C]3(CC(=O)[CH](Sc4ccccc4Cl)C(=O)N 3)c5cscc5)cc1 |
(3S,6S)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-6-(thiophen-3-yl)piperidine-2,4-dione |
| 21809 | D48 CHEMBL205007 ZINC000000388553 |
13 | C10 H8 O2 | InChI=1S/C10H8O2/c11-9-5- 7-3-1-2-4-8(7)6-10(9)12/h 1-6,11-12H; JRNGUTKWMSBIBF-UHFFFAOYSA-N |
Oc1cc2ccccc2cc1O; c1ccc2cc(c(cc2c1)O)O | naphthalene-2,3-diol |
| 21810 | D49 | 1 | C32 H26 N4 O7 | InChI=1S/C32H26N4O7/c37-2 2(17-43-24-9-3-19(4-10-24 )30-34-26-12-6-21(32(40)4 1)16-28(26)36-30)13-14-42 -23-7-1-18(2-8-23)29-33-2 5-11-5-20(31(38)39)15-27( 25)35-29/h1-12,15-16,22,3 7H,13-14,17H2,(H,33,35)(H ,34,36)(H,38,39)(H,40,41) /t22-/m1/s1; QQYJHKTWHJAQJJ-JOCHJYFZSA-N |
c1cc(ccc1c2[nH]c3cc(ccc3n2)C(=O)O)OCC[C@ H](COc4ccc(cc4)c5[nH]c6ccc(cc6n5)C(=O)O) O; O[C@H](CCOc1ccc(cc1)c2[nH]c3cc(ccc3n2 )C(O)=O)COc4ccc(cc4)c5[nH]c6ccc(cc6n5)C( O)=O; c1cc(ccc1c2[nH]c3cc(ccc3n2)C(=O)O) OCCC(COc4ccc(cc4)c5[nH]c6ccc(cc6n5)C(=O) O)O; O[CH](CCOc1ccc(cc1)c2[nH]c3cc(ccc3n 2)C(O)=O)COc4ccc(cc4)c5[nH]c6ccc(cc6n5)C (O)=O |
2-[4-[(2~{R})-4-[4-(6-carboxy-1~{H}-benzimidazol-2-yl)phenoxy]-2-oxidanyl-butoxy]phenyl]-1~{H}-benzimidazole-5-carboxylic acid |
| 21811 | D4A | 4 | C26 H18 Cl F N2 O3 S2 | InChI=1S/C26H18ClFN2O3S2/ c27-19-4-1-2-5-21(19)35-2 4-20(31)14-26(33-25(24)32 ,16-12-13-34-15-16)22-6-3 -7-23(30-22)29-18-10-8-17 (28)9-11-18/h1-13,15,31H, 14H2,(H,29,30)/t26-/m1/s1; FGGVZLMILAHJIQ-AREMUKBSSA-N |
c1ccc(c(c1)SC2=C(C[C@@](OC2=O)(c3ccsc3)c 4cccc(n4)Nc5ccc(cc5)F)O)Cl; OC1=C(Sc2ccc cc2Cl)C(=O)O[C@](C1)(c3cscc3)c4cccc(Nc5c cc(F)cc5)n4; c1ccc(c(c1)SC2=C(CC(OC2=O)( c3ccsc3)c4cccc(n4)Nc5ccc(cc5)F)O)Cl; OC1 =C(Sc2ccccc2Cl)C(=O)O[C](C1)(c3cscc3)c4c ccc(Nc5ccc(F)cc5)n4; c1c(ccc(c1)F)Nc5ccc c(C3(c2cscc2)CC(=C(C(=O)O3)Sc4ccccc4Cl)O )n5 |
(6R)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one |
| 21812 | D4B | 0 | C19 H18 N3 O7 P | InChI=1S/C19H18N3O7P/c1-2 -12-3-5-13(6-4-12)7-8-14- 10-22(19(24)21-18(14)20)1 7-9-15(23)16(29-17)11-28- 30(25,26)27/h1,3-6,10,15- 17,23H,9,11H2,(H2,20,21,2 4)(H2,25,26,27)/t15-,16+, 17+/m0/s1; JCGCLKWMRGKZTM-GVDBMIGSSA-N |
NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[CH]3C[ CH](O)[CH](CO[P](O)(O)=O)O3; NC1=NC(=O)N (C=C1C#Cc2ccc(cc2)C#C)[C@H]3C[C@H](O)[C@ @H](CO[P](O)(O)=O)O3; C#Cc1ccc(cc1)C#CC2 =CN(C(=O)N=C2N)C3CC(C(O3)COP(=O)(O)O)O; C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N)[C@H]3C [C@@H]([C@H](O3)COP(=O)(O)O)O |
[(2~{R},3~{S},5~{R})-5-[4-azanyl-5-[2-(4-ethynylphenyl)ethynyl]-2-oxidanylidene-pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
| 21813 | D4C CHEMBL5194771 |
1 | C17 H14 F N5 | InChI=1S/C17H14FN5/c18-12 -4-2-1-3-10(12)9-23-8-7-1 1-14(23)6-5-13-15(11)16(1 9)22-17(20)21-13/h1-8H,9H 2,(H4,19,20,21,22); HAPAUTSWUJUYGK-UHFFFAOYSA-N |
c1ccc(c(c1)Cn2ccc3c2ccc4c3c(nc(n4)N)N)F; Nc1nc(N)c2c(ccc3n(Cc4ccccc4F)ccc23)n1 |
7-[(2-fluorophenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine |
| 21814 | D4D CHEMBL405730 DB02569 ZINC000012502287 |
1 | C10 H14 N2 O10 P2 | InChI=1S/C10H14N2O10P2/c1 -6-4-12(10(14)11-9(6)13)8 -3-2-7(21-8)5-20-24(18,19 )22-23(15,16)17/h2-4,7-8H ,5H2,1H3,(H,18,19)(H,11,1 3,14)(H2,15,16,17)/t7-,8+ /m0/s1; LXCAIISEDMYORY-JGVFFNPUSA-N |
CC1=CN([CH]2O[CH](CO[P](O)(=O)O[P](O)(O) =O)C=C2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)[C @H]2C=C[C@H](O2)CO[P@](=O)(O)OP(=O)(O)O; CC1=CN(C(=O)NC1=O)C2C=CC(O2)COP(=O)(O)O P(=O)(O)O; O=P(O)(O)OP(=O)(O)OCC2OC(N1C( =O)NC(=O)C(=C1)C)C=C2; CC1=CN([C@@H]2O[C @H](CO[P@@](O)(=O)O[P](O)(O)=O)C=C2)C(=O )NC1=O |
2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-DIPHOSPHATE |
| 21815 | D4E | 24 | C28 H35 F3 N4 O3 | InChI=1S/C28H35F3N4O3/c1- 4-18(2)25-26(37)34(19(3)2 1-12-7-10-20-9-5-6-11-22( 20)21)17-23-33(16-13-24(3 6)35(23)25)27(38)32-15-8- 14-28(29,30)31/h5-7,9-12, 18-19,23,25H,4,8,13-17H2, 1-3H3,(H,32,38)/t18-,19+, 23+,25-/m0/s1; BAZGDIOJCKGDHH-RHDWJPPYSA-N |
CC[C@H](C)[C@H]1C(=O)N(C[C@H]2N1C(=O)CCN 2C(=O)NCCCC(F)(F)F)[C@H](C)c3cccc4c3cccc 4; CCC(C)C1C(=O)N(CC2N1C(=O)CCN2C(=O)NCC CC(F)(F)F)C(C)c3cccc4c3cccc4; CC[C@H](C) [C@@H]1N2[C@H](CN([C@H](C)c3cccc4ccccc34 )C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F; CC[CH] (C)[CH]1N2[CH](CN([CH](C)c3cccc4ccccc34) C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F |
(6S,9aS)-6-[(2S)-butan-2-yl]-8-[(1R)-1-naphthalen-1-ylethyl]-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide |
| 21816 | D4F | 1 | C21 H20 N7 O9 P S2 | InChI=1S/C21H20N7O9PS2/c2 2-16-13-17(24-6-23-16)28( 7-25-13)20-15(31)14(30)11 (36-20)4-35-38(33,34)37-2 1(32)10-5-39-18(27-10)19- 26-9-2-1-8(29)3-12(9)40-1 9/h1-3,6-7,10-11,14-15,20 ,29-31H,4-5H2,(H,33,34)(H 2,22,23,24)/t10-,11-,14-, 15-,20-/m1/s1; DVLIEEOCYVGZDS-RIWZETFMSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O C(=O)[CH]4CSC(=N4)c5sc6cc(O)ccc6n5)[CH]( O)[CH]3O; c1cc2c(cc1O)sc(n2)C3=N[C@H](CS 3)C(=O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@ @H](O4)n5cnc6c5ncnc6N)O)O; Nc1ncnc2n(cnc 12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)[C@H] 4CSC(=N4)c5sc6cc(O)ccc6n5)[C@@H](O)[C@H] 3O; c1cc2c(cc1O)sc(n2)C3=NC(CS3)C(=O)OP( =O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O |
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (4S)-2-(6-oxidanyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate; Luciferyl adenylate |
| 21817 | D4G CHEMBL1232076 DB07623 ZINC000000520134 |
4 | C10 H8 N2 S2 | InChI=1S/C10H8N2S2/c1-5-1 1-6-2-9(1)13-14-10-3-7-12 -8-4-10/h1-8H; UHBAPGWWRFVTFS-UHFFFAOYSA-N |
c1cnccc1SSc2ccncc2; S(Sc1ccncc1)c2ccncc2 | 4,4'-DIPYRIDYL DISULFIDE |
| 21818 | D4H | 2 | C18 H21 N | InChI=1S/C18H21N/c1-14-7- 5-10-16(13-14)18(17-11-6- 12-19-17)15-8-3-2-4-9-15/ h2-5,7-10,13,17-19H,6,11- 12H2,1H3/t17-,18+/m1/s1; BNKCKJVWLJSDQN-MSOLQXFVSA-N |
Cc1cccc(c1)[C@@H]([C@H]2CCCN2)c3ccccc3; Cc1cccc(c1)[CH]([CH]2CCCN2)c3ccccc3; Cc1 cccc(c1)C(c2ccccc2)C3CCCN3; Cc1cccc(c1)[ C@H](c2ccccc2)[C@H]3CCCN3 |
(2~{R})-2-[(~{S})-(3-methylphenyl)-phenyl-methyl]pyrrolidine |
| 21819 | D4I | 1 | C31 H47 N3 O20 | InChI=1S/C31H47N3O20/c1-1 0(36)32-16-19(39)21(51-27 -17(33-11(2)37)20(40)22-1 4(50-27)8-46-30(4,53-22)2 8(41)42)13(7-35)48-26(16) 52-24-18(34-12(3)38)25(45 -6)49-15-9-47-31(5,29(43) 44)54-23(15)24/h13-27,35, 39-40H,7-9H2,1-6H3,(H,32, 36)(H,33,37)(H,34,38)(H,4 1,42)(H,43,44)/t13-,14-,1 5-,16-,17+,18+,19-,20-,21 -,22-,23-,24-,25-,26+,27+ ,30+,31+/m1/s1; TVHSRPKDDVTCLX-FLRWZPIQSA-N |
CC(=O)N[C@H]1[C@H]([C@H]2[C@@H](CO[C@](O 2)(C)C(=O)O)O[C@H]1O[C@@H]3[C@H](O[C@H]( [C@@H]([C@H]3O)NC(=O)C)O[C@@H]4[C@@H]([C @@H](O[C@H]5[C@H]4O[C@@](OC5)(C)C(=O)O)O C)NC(=O)C)CO)O; CO[CH]1O[CH]2CO[C](C)(O[ CH]2[CH](O[CH]3O[CH](CO)[CH](O[CH]4O[CH] 5CO[C](C)(O[CH]5[CH](O)[CH]4NC(C)=O)C(O) =O)[CH](O)[CH]3NC(C)=O)[CH]1NC(C)=O)C(O) =O; CC(=O)NC1C(O)C2OC(C)(OCC2OC1OC1C(O)C (NC(C)=O)C(OC1CO)OC1C(NC(C)=O)C(OC2COC(C )(OC12)C(=O)O)OC)C(=O)O; CC(=O)NC1C(C2C( COC(O2)(C)C(=O)O)OC1OC3C(OC(C(C3O)NC(=O) C)OC4C(C(OC5C4OC(OC5)(C)C(=O)O)OC)NC(=O) C)CO)O; CO[C@@H]1O[C@@H]2CO[C@@](C)(O[C@ H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H ]4O[C@@H]5CO[C@@](C)(O[C@H]5[C@H](O)[C@@ H]4NC(C)=O)C(O)=O)[C@H](O)[C@H]3NC(C)=O) [C@@H]1NC(C)=O)C(O)=O |
methyl 2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranoside |
| 21820 | D4J | 3 | C26 H18 Cl F N2 O3 S2 | InChI=1S/C26H18ClFN2O3S2/ c27-19-4-1-2-5-21(19)35-2 4-20(31)14-26(30-25(24)32 ,16-12-13-34-15-16)22-6-3 -7-23(29-22)33-18-10-8-17 (28)9-11-18/h1-13,15,31H, 14H2,(H,30,32)/t26-/m0/s1; XFNQOQKMMIFYDK-SANMLTNESA-N |
c1c(ccc(c1)F)Oc5cccc(C2(CC(=C(C(=O)N2)Sc 3c(Cl)cccc3)O)c4cscc4)n5; c1ccc(c(c1)SC2 =C(CC(NC2=O)(c3ccsc3)c4cccc(n4)Oc5ccc(cc 5)F)O)Cl; OC1=C(Sc2ccccc2Cl)C(=O)N[C](C1 )(c3cscc3)c4cccc(Oc5ccc(F)cc5)n4; c1ccc( c(c1)SC2=C(C[C@](NC2=O)(c3ccsc3)c4cccc(n 4)Oc5ccc(cc5)F)O)Cl; OC1=C(Sc2ccccc2Cl)C (=O)N[C@@](C1)(c3cscc3)c4cccc(Oc5ccc(F)c c5)n4 |
(2S)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one |
| 21821 | D4K | 2 | C18 H21 N O | InChI=1S/C18H21NO/c1-20-1 6-10-5-9-15(13-16)18(17-1 1-6-12-19-17)14-7-3-2-4-8 -14/h2-5,7-10,13,17-19H,6 ,11-12H2,1H3/t17-,18+/m1/ s1; JABPEOHMWOYYAX-MSOLQXFVSA-N |
COc1cccc(c1)C(c2ccccc2)C3CCCN3; COc1cccc (c1)[CH]([CH]2CCCN2)c3ccccc3; COc1cccc(c 1)[C@@H]([C@H]2CCCN2)c3ccccc3; COc1cccc( c1)[C@H](c2ccccc2)[C@H]3CCCN3 |
(2~{R})-2-[(~{S})-(3-methoxyphenyl)-phenyl-methyl]pyrrolidine |
| 21822 | D4L CHEMBL4594868 |
1 | C25 H29 N7 O | InChI=1S/C25H29N7O/c1-16- 5-6-19-20(13-16)28-25(17( 2)26-19)21-14-23-29-22(31 -9-3-4-10-31)15-24(32(23) 30-21)27-18-7-11-33-12-8- 18/h5-6,13-15,18,27H,3-4, 7-12H2,1-2H3; RAFDNSUMEOQXMZ-UHFFFAOYSA-N |
Cc1ccc2nc(C)c(nc2c1)c3cc4nc(cc(NC5CCOCC5 )n4n3)N6CCCC6; Cc1ccc2c(c1)nc(c(n2)C)c3c c4nc(cc(n4n3)NC5CCOCC5)N6CCCC6 |
2-(3,7-dimethylquinoxalin-2-yl)-~{N}-(oxan-4-yl)-5-pyrrolidin-1-yl-pyrazolo[1,5-a]pyrimidin-7-amine |
| 21823 | D4M CHEMBL403328 DB04672 ZINC000006521243 |
2 | C10 H13 N2 O7 P | InChI=1S/C10H13N2O7P/c1-6 -4-12(10(14)11-9(6)13)8-3 -2-7(19-8)5-18-20(15,16)1 7/h2-4,7-8H,5H2,1H3,(H,11 ,13,14)(H2,15,16,17)/t7-, 8+/m0/s1; XLPGURCDSRIXFL-JGVFFNPUSA-N |
O=C1NC(=O)N(C=C1C)C2OC(C=C2)COP(=O)(O)O; CC1=CN(C(=O)NC1=O)C2C=CC(O2)COP(=O)(O)O ; CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CO P(=O)(O)O; CC1=CN([CH]2O[CH](CO[P](O)(O) =O)C=C2)C(=O)NC1=O; CC1=CN([C@@H]2O[C@H] (CO[P](O)(O)=O)C=C2)C(=O)NC1=O |
[(5R)-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-2,5-DIHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE; 2',3'-DIDEOXY-2',3-DIDEHYDROTHYMIDINE 5'-MONOPHOSPHATE; 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-MONOPHOSPHATE |
| 21824 | D4N CHEMBL460962 DB07624 ZINC000039110046 |
4 | C19 H26 F3 N3 O4 S | InChI=1S/C19H26F3N3O4S/c1 -13-11-24(12-18(7-8-18)16 (23)26)9-10-25(13)30(28,2 9)15-5-3-14(4-6-15)17(2,2 7)19(20,21)22/h3-6,13,27H ,7-12H2,1-2H3,(H2,23,26)/ t13-,17+/m1/s1; YJFULAYRAKPBCY-DYVFJYSZSA-N |
C[C@@H]1CN(CCN1[S](=O)(=O)c2ccc(cc2)[C@] (C)(O)C(F)(F)F)CC3(CC3)C(N)=O; CC1CN(CCN 1S(=O)(=O)c2ccc(cc2)C(C)(C(F)(F)F)O)CC3( CC3)C(=O)N; C[CH]1CN(CCN1[S](=O)(=O)c2cc c(cc2)[C](C)(O)C(F)(F)F)CC3(CC3)C(N)=O; C[C@@H]1C[N@](CC[N@]1S(=O)(=O)c2ccc(cc2) [C@@](C)(C(F)(F)F)O)CC3(CC3)C(=O)N; FC(F )(F)C(O)(c1ccc(cc1)S(=O)(=O)N3C(CN(CC2(C (=O)N)CC2)CC3)C)C |
1-{[(3R)-3-methyl-4-({4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]phenyl}sulfonyl)piperazin-1-yl]methyl}cyclopropanecarboxamide |
| 21825 | D4O | 4 | C17 H22 O4 | InChI=1S/C17H22O4/c1-10-3 -2-4-11(5-10)6-14-8-12-7- 13(18)9-15(19)16(12)17(20 )21-14/h7,9-11,14,18-19H, 2-6,8H2,1H3/t10-,11-,14-/ m0/s1; ZGIJWPKFHHUCIH-MJVIPROJSA-N |
C[C@H]1CCC[C@@H](C1)C[C@H]2Cc3cc(O)cc(O) c3C(=O)O2; C[C@H]1CCC[C@@H](C1)C[C@H]2Cc 3cc(cc(c3C(=O)O2)O)O; C[CH]1CCC[CH](C1)C [CH]2Cc3cc(O)cc(O)c3C(=O)O2; CC1CCCC(C1) CC2Cc3cc(cc(c3C(=O)O2)O)O |
(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one |
| 21826 | D4P CHEMBL1232077 DB04291 ZINC000006667724 |
3 | C8 H9 N O3 | InChI=1S/C8H9NO3/c9-7(8(1 1)12)5-1-3-6(10)4-2-5/h1- 4,7,10H,9H2,(H,11,12)/t7- /m0/s1; LJCWONGJFPCTTL-ZETCQYMHSA-N |
N[CH](C(O)=O)c1ccc(O)cc1; N[C@H](C(O)=O) c1ccc(O)cc1; O=C(O)C(N)c1ccc(O)cc1; c1cc (ccc1C(C(=O)O)N)O; c1cc(ccc1[C@@H](C(=O) O)N)O |
(2S)-AMINO(4-HYDROXYPHENYL)ACETIC ACID |
| 21827 | D4Q CHEMBL4098878 |
1 | C19 H19 F N4 O S | InChI=1S/C19H19FN4OS/c20- 12-4-1-3-11(7-12)16-8-14- 17(26-16)15(18(21)25)10-2 3-19(14)24-13-5-2-6-22-9- 13/h1,3-4,7-8,10,13,22H,2 ,5-6,9H2,(H2,21,25)(H,23, 24)/t13-/m0/s1; YTDCGNUVVIXLSO-ZDUSSCGKSA-N |
c1cc(cc(c1)F)c2cc3c(s2)c(cnc3N[C@H]4CCCN C4)C(=O)N; NC(=O)c1cnc(N[C@H]2CCCNC2)c3c c(sc13)c4cccc(F)c4; c1cc(cc(c1)F)c2cc3c( s2)c(cnc3NC4CCCNC4)C(=O)N; NC(=O)c1cnc(N [CH]2CCCNC2)c3cc(sc13)c4cccc(F)c4 |
2-(3-fluorophenyl)-4-[[(3~{S})-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide |
| 21828 | D4R CHEMBL403893 ZINC000053199482 |
3 | C19 H21 N O3 | InChI=1S/C19H21NO3/c1-20- 9-8-19-12-5-7-15(22-3)18( 19)23-17-14(21-2)6-4-11(1 6(17)19)10-13(12)20/h4-7, 13,18H,8-10H2,1-3H3/t13-, 18+,19+/m1/s1; FQXXSQDCDRQNQE-VMDGZTHMSA-N |
CN1CC[C@]23c4c5ccc(c4O[C@H]2C(=CC=C3[C@H ]1C5)OC)OC; COC1=CC=C2[CH]3Cc4ccc(OC)c5O [CH]1[C]2(CCN3C)c45; CN1CCC23c4c5ccc(c4O C2C(=CC=C3C1C5)OC)OC; COC1=CC=C2[C@H]3Cc 4ccc(OC)c5O[C@@H]1[C@]2(CCN3C)c45 |
(4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline; Thebaine |
| 21829 | D4S | 8 | C21 H16 Cl N O3 S2 | InChI=1S/C21H16ClNO3S2/c2 2-16-6-1-2-7-18(16)28-19- 17(24)11-21(26-20(19)25,1 4-8-9-27-12-14)13-4-3-5-1 5(23)10-13/h1-10,12,24H,1 1,23H2/t21-/m1/s1; UHNGEDKMVUGEAD-OAQYLSRUSA-N |
c4ccc(SC=2C(OC(c1cccc(c1)N)(CC=2O)c3cscc 3)=O)c(c4)Cl; c1ccc(c(c1)SC2=C(CC(OC2=O) (c3cccc(c3)N)c4ccsc4)O)Cl; Nc1cccc(c1)[C @]2(CC(=C(Sc3ccccc3Cl)C(=O)O2)O)c4cscc4; c1ccc(c(c1)SC2=C(C[C@@](OC2=O)(c3cccc(c 3)N)c4ccsc4)O)Cl; Nc1cccc(c1)[C]2(CC(=C( Sc3ccccc3Cl)C(=O)O2)O)c4cscc4 |
(6R)-6-(3-aminophenyl)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one |
| 21830 | D4T CHEMBL485652 DB02887 |
19 | C10 H15 N2 O13 P3 | InChI=1S/C10H15N2O13P3/c1 -6-4-12(10(14)11-9(6)13)8 -3-2-7(23-8)5-22-27(18,19 )25-28(20,21)24-26(15,16) 17/h2-4,7-8H,5H2,1H3,(H,1 8,19)(H,20,21)(H,11,13,14 )(H2,15,16,17)/t7-,8+/m0/ s1; ODSQODTUNULBHF-JGVFFNPUSA-N |
CC1=CN([C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@ ](O)(=O)O[P](O)(O)=O)C=C2)C(=O)NC1=O; CC 1=CN(C(=O)NC1=O)C2C=CC(O2)COP(=O)(O)OP(= O)(O)OP(=O)(O)O; CC1=CN(C(=O)NC1=O)[C@H] 2C=C[C@H](O2)CO[P@](=O)(O)O[P@](=O)(O)OP (=O)(O)O; CC1=CN([CH]2O[CH](CO[P](O)(=O) O[P](O)(=O)O[P](O)(O)=O)C=C2)C(=O)NC1=O |
2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE |
| 21831 | D4U | 4 | C16 H20 O4 | InChI=1S/C16H20O4/c17-12- 7-11-8-13(6-10-4-2-1-3-5- 10)20-16(19)15(11)14(18)9 -12/h7,9-10,13,17-18H,1-6 ,8H2/t13-/m0/s1; DGZHGFFAXFRYBW-ZDUSSCGKSA-N |
c1c(cc(c2c1CC(OC2=O)CC3CCCCC3)O)O; Oc1cc (O)c2C(=O)O[CH](CC3CCCCC3)Cc2c1; Oc1cc(O )c2C(=O)O[C@@H](CC3CCCCC3)Cc2c1; c1c(cc( c2c1C[C@@H](OC2=O)CC3CCCCC3)O)O |
(3~{S})-3-(cyclohexylmethyl)-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one |
| 21832 | D4V CHEMBL4548076 ZINC000008580061 |
2 | C6 H7 N O | InChI=1S/C6H7NO/c1-5-3-2- 4-7-6(5)8/h2-4H,1H3,(H,7, 8); MVKDNXIKAWKCCS-UHFFFAOYSA-N |
Cc1cccnc1O; c1nc(O)c(cc1)C | 3-methylpyridin-2-ol; (R)-N-[2-[1-(AMINOIMINOMETHYL)-3-PIPERIDINYL]-1-OXOETHYL]-4-(PHENYLETHYNYL)-L-PHENYLALANINE METHYL ESTER |
| 21833 | D4W | 1 | C15 H11 Cl N2 O2 | InChI=1S/C15H11ClN2O2/c16 -12-3-1-2-4-14(12)18-13(7 -8-17-18)11-6-5-10(19)9-1 5(11)20/h1-9,19-20H; NXZPXDLYOVGQMR-UHFFFAOYSA-N |
Oc1ccc(c(O)c1)c2ccnn2c3ccccc3Cl; c1ccc(c (c1)n2c(ccn2)c3ccc(cc3O)O)Cl |
4-[2-(2-chlorophenyl)pyrazol-3-yl]benzene-1,3-diol |
| 21834 | D4X | 2 | C17 H23 N O3 | InChI=1S/C17H23NO3/c1-10- 3-2-4-11(5-10)6-13-7-12-8 -14(19)9-15(20)16(12)17(2 1)18-13/h8-11,13,19-20H,2 -7H2,1H3,(H,18,21)/t10-,1 1-,13-/m0/s1; YKYWGEWGZHSEGR-GVXVVHGQSA-N |
C[C@H]1CCC[C@@H](C1)C[C@H]2Cc3cc(cc(c3C( =O)N2)O)O; C[CH]1CCC[CH](C1)C[CH]2Cc3cc( O)cc(O)c3C(=O)N2; CC1CCCC(C1)CC2Cc3cc(cc (c3C(=O)N2)O)O; C[C@H]1CCC[C@@H](C1)C[C@ H]2Cc3cc(O)cc(O)c3C(=O)N2 |
(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydro-2~{H}-isoquinolin-1-one |
| 21835 | D4Y ZINC000000111128 |
1 | C8 H6 F N O2 | InChI=1S/C8H6FNO2/c9-4-1- 2-6-5(3-4)7(11)8(12)10-6/ h1-3,7,11H,(H,10,12)/t7-/ m0/s1; XYDTZHMQTYEJQN-ZETCQYMHSA-N |
c1cc2c(cc1F)C(C(=O)N2)O; c1cc2c(cc1F)[C@ @H](C(=O)N2)O; c12C(C(=O)Nc1ccc(c2)F)O; O[C@@H]1C(=O)Nc2ccc(F)cc12; O[CH]1C(=O)N c2ccc(F)cc12 |
(3S)-5-fluoro-3-hydroxy-1,3-dihydro-2H-indol-2-one |
| 21836 | D4Z CHEMBL4096683 |
1 | C20 H22 N4 O | InChI=1S/C20H22N4O/c21-20 (25)15-8-9-17(23-14-7-4-1 0-22-12-14)16-11-18(24-19 (15)16)13-5-2-1-3-6-13/h1 -3,5-6,8-9,11,14,22-24H,4 ,7,10,12H2,(H2,21,25)/t14 -/m0/s1; AQEDGKFVSWOMSY-AWEZNQCLSA-N |
c1ccc(cc1)c2cc3c(ccc(c3[nH]2)C(=O)N)N[C@ H]4CCCNC4; c1ccc(cc1)c2cc3c(ccc(c3[nH]2) C(=O)N)NC4CCCNC4; NC(=O)c1ccc(N[C@H]2CCC NC2)c3cc([nH]c13)c4ccccc4; NC(=O)c1ccc(N [CH]2CCCNC2)c3cc([nH]c13)c4ccccc4 |
2-phenyl-4-[[(3~{S})-piperidin-3-yl]amino]-1~{H}-indole-7-carboxamide |
| 21837 | D50 CHEMBL1614912 ZINC000064744337 |
1 | C23 H30 N2 O5 | InChI=1S/C23H30N2O5/c1-15 (2)12-20(23(28)29)25-22(2 7)21(26)19(24)13-16-8-10- 18(11-9-16)30-14-17-6-4-3 -5-7-17/h3-11,15,19-21,26 H,12-14,24H2,1-2H3,(H,25, 27)(H,28,29)/t19-,20+,21+ /m1/s1; UUNNUENETDBNPB-HKBOAZHASA-N |
CC(C)C[CH](NC(=O)[CH](O)[CH](N)Cc1ccc(OC c2ccccc2)cc1)C(O)=O; CC(C)C[C@@H](C(=O)O )NC(=O)[C@H]([C@@H](Cc1ccc(cc1)OCc2ccccc 2)N)O; CC(C)C[C@H](NC(=O)[C@@H](O)[C@H]( N)Cc1ccc(OCc2ccccc2)cc1)C(O)=O; O=C(O)C( NC(=O)C(O)C(N)Cc2ccc(OCc1ccccc1)cc2)CC(C )C; CC(C)CC(C(=O)O)NC(=O)C(C(Cc1ccc(cc1) OCc2ccccc2)N)O |
N-{(2S,3R)-3-amino-4-[4-(benzyloxy)phenyl]-2-hydroxybutanoyl}-L-leucine; Bestatin derivative 7d |
| 21838 | D51 ZINC000263620981 |
1 | C37 H48 N10 O15 P2 | InChI=1S/C37H48N10O15P2/c 1-17-9-21-22(10-18(17)2)4 7-36(3,39)11-20(19-7-5-4- 6-8-19)37(47)33(43-35(54) 44-34(37)53)45(21)12-23(4 8)27(50)24(49)13-59-63(55 ,56)62-64(57,58)60-14-25- 28(51)29(52)32(61-25)46-1 6-42-26-30(38)40-15-41-31 (26)46/h4-10,15-16,20,23- 25,27-29,32-33,48-52H,11- 14,39H2,1-3H3,(H,55,56)(H ,57,58)(H2,38,40,41)(H2,4 3,44,53,54)/t20-,23-,24+, 25+,27-,28+,29+,32+,33-,3 6+,37-/m0/s1; RMTTXOYQSVKKLC-TYNASPPKSA-N |
Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(= O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O) n4cnc5c(N)ncnc45)[CH]6NC(=O)NC(=O)[C]67[ CH](C[C](C)(N)N7c2cc1C)c8ccccc8; Cc1cc2c (cc1C)N3C(CC(C34C(N2CC(C(C(COP(=O)(O)OP( =O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O) O)O)NC(=O)NC4=O)c8ccccc8)(C)N; O=C4NC(=O )NC5N(c1cc(c(cc1N3C(N)(C)CC(c2ccccc2)C34 5)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OC C8OC(n7cnc6c(ncnc67)N)C(O)C8O; Cc1cc2N(C [C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P] (O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n 4cnc5c(N)ncnc45)[C@@H]6NC(=O)NC(=O)[C@]6 7[C@@H](C[C@](C)(N)N7c2cc1C)c8ccccc8; Cc 1cc2c(cc1C)N3[C@@](CC([C@@]34[C@H](N2C[C @@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC [C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncn c7N)O)O)O)O)O)NC(=O)NC4=O)c8ccccc8)(C)N |
[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,7aS)-1-amino-1,10,11-trimethyl-4,6-dioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate |
| 21839 | D52 ZINC000263620257 |
1 | C42 H50 N10 O15 P2 | InChI=1S/C42H50N10O15P2/c 1-22-15-26-27(16-23(22)2) 52(42(44,25-11-7-4-8-12-2 5)14-13-24-9-5-3-6-10-24) 32-38(48-41(59)49-39(32)5 8)50(26)17-28(53)33(55)29 (54)18-64-68(60,61)67-69( 62,63)65-19-30-34(56)35(5 7)40(66-30)51-21-47-31-36 (43)45-20-46-37(31)51/h3- 12,15-16,20-21,28-30,32-3 5,40,53-57H,13-14,17-19,4 4H2,1-2H3,(H,60,61)(H,62, 63)(H2,43,45,46)(H,49,58, 59)/t28-,29+,30+,32-,33-, 34+,35+,40+,42-/m0/s1; AZOWZKANNHCUOJ-VIIZLGSKSA-N |
Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(= O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O) n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[CH]6N(c 2cc1C)[C](N)(CCc7ccccc7)c8ccccc8; O=C4NC (=O)N=C5N(c1cc(c(cc1N(C(c2ccccc2)(N)CCc3 ccccc3)C45)C)C)CC(O)C(O)C(O)COP(=O)(O)OP (=O)(O)OCC8OC(n7cnc6c(ncnc67)N)C(O)C8O; Cc1cc2c(cc1C)N(C3C(=O)NC(=O)N=C3N2CC(C(C (COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c 5ncnc6N)O)O)O)O)O)C(CCc7ccccc7)(c8ccccc8 )N; Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[ P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H] (O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC (=O)[C@H]6N(c2cc1C)[C@@](N)(CCc7ccccc7)c 8ccccc8; Cc1cc2c(cc1C)N(C3C(=O)NC(=O)N=C 3N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O )(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc 6c5ncnc6N)O)O)O)O)O)[C@@](CCc7ccccc7)(c8 ccccc8)N |
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5-[5-[(1S)-1-azanyl-1,3-diphenyl-propyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-4aH-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate |
| 21840 | D53 ZINC000039382629 |
1 | C9 H13 N O3 S | InChI=1S/C9H13NO3S/c11-14 (12,13)7-6-10-8-9-4-2-1-3 -5-9/h1-5,10H,6-8H2,(H,11 ,12,13); DRWVGXPRVWLEPQ-UHFFFAOYSA-N |
O[S](=O)(=O)CCNCc1ccccc1; c1ccc(cc1)CNCC S(=O)(=O)O; O=S(=O)(O)CCNCc1ccccc1 |
2-(benzylamino)ethanesulfonic acid |
| 21841 | D54 | 3 | C6 H8 O6 | InChI=1S/C6H8O6/c7-2-5(10 )3(8)1-4(9)6(11)12/h2-3,5 ,8,10H,1H2,(H,11,12)/t3-, 5-/m0/s1; IMUGYKFHMJLTOU-UCORVYFPSA-N |
C([C@@H]([C@H](C=O)O)O)C(=O)C(=O)O; O[CH ](CC(=O)C(O)=O)[CH](O)C=O; O[C@@H](CC(=O )C(O)=O)[C@@H](O)C=O; C(C(C(C=O)O)O)C(=O )C(=O)O; O=CC(O)C(O)CC(=O)C(=O)O |
4-deoxy-L-threo-hex-5-ulosuronic acid; 5-keto-4-deoxy-D-Galacturonate |
| 21842 | D55 CHEMBL401365 DB07625 ZINC000016052611 |
1 | C21 H28 N2 O4 | InChI=1S/C21H28N2O4/c1-5- 25-17-7-8-19(26-6-2)18(13 -17)23-21(24)16-11-14(3)2 0(15(4)12-16)27-10-9-22/h 7-8,11-13H,5-6,9-10,22H2, 1-4H3,(H,23,24); PHTPPZCTHZHCQD-UHFFFAOYSA-N |
O=C(c1cc(c(OCCN)c(c1)C)C)Nc2cc(OCC)ccc2O CC; CCOc1ccc(OCC)c(NC(=O)c2cc(C)c(OCCN)c (C)c2)c1; CCOc1ccc(c(c1)NC(=O)c2cc(c(c(c 2)C)OCCN)C)OCC |
4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide |
| 21843 | D56 CHEMBL253825 DB07626 ZINC000016052613 |
1 | C24 H32 Cl N3 O3 | InChI=1S/C24H32ClN3O3/c1- 4-30-23-20(25)14-19(28-9- 6-5-7-10-28)15-21(23)27-2 4(29)18-12-16(2)22(17(3)1 3-18)31-11-8-26/h12-15H,4 -11,26H2,1-3H3,(H,27,29); CKBBGCJYKCLKHE-UHFFFAOYSA-N |
CCOc1c(cc(cc1Cl)N2CCCCC2)NC(=O)c3cc(c(c( c3)C)OCCN)C; O=C(c1cc(c(OCCN)c(c1)C)C)Nc 2cc(cc(Cl)c2OCC)N3CCCCC3; CCOc1c(Cl)cc(c c1NC(=O)c2cc(C)c(OCCN)c(C)c2)N3CCCCC3 |
4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide |
| 21844 | D57 CHEMBL4098757 |
5 | C22 H22 N2 O6 | InChI=1S/C22H22N2O6/c1-29 -21(27)19-15(20(22(28)30- 2)17(26)12-16(19)25)8-9-1 8-23-10-11-24(18)13-14-6- 4-3-5-7-14/h3-7,10-12,25- 26H,8-9,13H2,1-2H3; RQHNBYGWOOLLIS-UHFFFAOYSA-N |
COC(=O)c1c(O)cc(O)c(C(=O)OC)c1CCc2nccn2C c3ccccc3; COC(=O)c1c(cc(c(c1CCc2nccn2Cc3 ccccc3)C(=O)OC)O)O; COC(c1c(O)cc(O)c(C(= O)OC)c1CCc2nccn2Cc3ccccc3)=O |
dimethyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-4,6-dihydroxybenzene-1,3-dicarboxylate |
| 21845 | D58 CHEMBL4059912 |
1 | C20 H22 N4 O S | InChI=1S/C20H22N4OS/c1-12 -16(8-5-9-22-12)24-20-14- 10-17(13-6-3-2-4-7-13)26- 18(14)15(11-23-20)19(21)2 5/h2-4,6-7,10-12,16,22H,5 ,8-9H2,1H3,(H2,21,25)(H,2 3,24)/t12-,16+/m1/s1; LMQOZGSVTQQPFU-WBMJQRKESA-N |
CC1C(CCCN1)Nc2c3cc(sc3c(cn2)C(=O)N)c4ccc cc4; C[C@H]1NCCC[C@@H]1Nc2ncc(C(N)=O)c3s c(cc23)c4ccccc4; C[C@@H]1[C@H](CCCN1)Nc2 c3cc(sc3c(cn2)C(=O)N)c4ccccc4; C[CH]1NCC C[CH]1Nc2ncc(C(N)=O)c3sc(cc23)c4ccccc4 |
4-[[(2~{R},3~{S})-2-methylpiperidin-3-yl]amino]-2-phenyl-thieno[3,2-c]pyridine-7-carboxamide |
| 21846 | D59 CHEMBL217893 ZINC000000304714 |
1 | C14 H10 Cl2 N2 O3 | InChI=1S/C14H10Cl2N2O3/c1 -8-12(3-2-4-13(8)18(20)21 )14(19)17-11-6-9(15)5-10( 16)7-11/h2-7H,1H3,(H,17,1 9); NKIJNFMSYDSAJK-UHFFFAOYSA-N |
Cc1c(cccc1[N+]([O-])=O)C(=O)Nc2cc(Cl)cc( Cl)c2; Clc2cc(NC(=O)c1cccc([N+]([O-])=O) c1C)cc(Cl)c2; Cc1c(cccc1[N+](=O)[O-])C(= O)Nc2cc(cc(c2)Cl)Cl |
N-(3,5-dichlorophenyl)-2-methyl-3-nitrobenzamide |
| 21847 | D5A | 0 | C5 H11 N2 O7 Rh2 | InChI=1S/C3H3N2.C2H4O2.5H 2O.2Rh/c1-2-5-3-4-1;1-2(3 )4;;;;;;;/h1-3H;1H3,(H,3, 4);5*1H2;;/q-1;;;;;;;+3;+ 4/p-6; BYUCGAKRVFARFM-UHFFFAOYSA-H |
CC1=O[Rh]([Rh](O1)(n2ccnc2)(O)O)(O)(O)O; CC(=O)O[Rh](O)(O)n1ccnc1.O[Rh](O)O |
trans-mi2-acetato-(O, O')-N-imidazyl-pentaaqua-dirhodium(II, II) |
| 21848 | D5B | 0 | C16 H18 N2 | InChI=1S/C16H16N2/c17-9-1 3-5-1-3-11-7-12-4-2-6-14( 10-18)16(12)8-15(11)13/h1 -8H,9-10,17-18H2/p+2; NTFMELQYTBAEQP-UHFFFAOYSA-P |
c1cc2cc3cccc(c3cc2c(c1)C[NH3+])C[NH3+]; [NH3+]Cc1cccc2cc3cccc(C[NH3+])c3cc12 |
[8-(azaniumylmethyl)anthracen-1-yl]methylazanium |
| 21849 | D5C ZINC000095920704 |
2 | C24 H20 F6 N2 O | InChI=1S/C24H20F6N2O/c25- 20-13-22(27)21(26)12-17(2 0)11-19(31)8-9-32-23(33)1 5-6-4-14(5-7-15)16-2-1-3- 18(10-16)24(28,29)30/h1-7 ,10,12-13,19H,8-9,11,31H2 ,(H,32,33)/t19-/m0/s1; UPWUIPKOGKXOGK-IBGZPJMESA-N |
N[C@@H](CCNC(=O)c1ccc(cc1)c2cccc(c2)C(F) (F)F)Cc3cc(F)c(F)cc3F; c1cc(cc(c1)C(F)(F )F)c2ccc(cc2)C(=O)NCC[C@@H](Cc3cc(c(cc3F )F)F)N; N[CH](CCNC(=O)c1ccc(cc1)c2cccc(c 2)C(F)(F)F)Cc3cc(F)c(F)cc3F; c1cc(cc(c1) C(F)(F)F)c2ccc(cc2)C(=O)NCCC(Cc3cc(c(cc3 F)F)F)N; Fc1cc(c(F)cc1F)CC(N)CCNC(=O)c3c cc(c2cccc(c2)C(F)(F)F)cc3 |
N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-3'-(trifluoromethyl)biphenyl-4-carboxamide |
| 21850 | D5D | 0 | C10 H17 N2 O9 P | InChI=1S/C10H17N2O9P/c1-4 (21-22(17,18)19)8-6(14)7( 15)9(20-8)12-3-2-5(13)11- 10(12)16/h4,6-9,14-15H,2- 3H2,1H3,(H,11,13,16)(H2,1 7,18,19)/t4-,6-,7+,8+,9+/ m0/s1; UTNZYCCMZBSWKD-IHMGDUAMSA-N |
C[C@@H]([C@@H]1[C@H]([C@H]([C@@H](O1)N2C CC(=O)NC2=O)O)O)OP(=O)(O)O; C[CH](O[P](O )(O)=O)[CH]1O[CH]([CH](O)[CH]1O)N2CCC(=O )NC2=O; CC(C1C(C(C(O1)N2CCC(=O)NC2=O)O)O )OP(=O)(O)O; C[C@H](O[P](O)(O)=O)[C@H]1O [C@H]([C@H](O)[C@@H]1O)N2CCC(=O)NC2=O |
[(1S)-1-[(2S,3S,4R,5R)-5-[2,4-bis(oxidanylidene)-1,3-diazinan-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]ethyl] dihydrogen phosphate |
| 21851 | D5E CHEMBL606552 |
2 | C12 H25 N3 O7 | InChI=1S/C12H25N3O7/c13-3 -1-4(14)11(10(20)7(3)17)2 2-12-6(15)9(19)8(18)5(2-1 6)21-12/h3-12,16-20H,1-2, 13-15H2/t3-,4+,5-,6-,7+,8 -,9-,10-,11-,12-/m1/s1; JGSMDVGTXBPWIM-HKEUSBCWSA-N |
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@ @H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O) N)O)O)N; N[CH]1C[CH](N)[CH](O[CH]2O[CH]( CO)[CH](O)[CH](O)[CH]2N)[CH](O)[CH]1O; C 1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)O)O) N; N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H] (CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@ H]1O |
paromamine |
| 21852 | D5F | 4 | C17 H20 O4 | InChI=1S/C17H20O4/c1-10-3 -2-4-11(5-10)6-14-8-12-7- 13(18)9-15(19)16(12)17(20 )21-14/h7-11,18-19H,2-6H2 ,1H3/t10-,11-/m0/s1; JSPLICPLSKXJBM-QWRGUYRKSA-N |
CC1CCCC(C1)CC2=Cc3cc(cc(c3C(=O)O2)O)O; C [C@H]1CCC[C@@H](C1)CC2=Cc3cc(cc(c3C(=O)O 2)O)O; C[CH]1CCC[CH](C1)CC2=Cc3cc(O)cc(O )c3C(=O)O2; C[C@H]1CCC[C@@H](C1)CC2=Cc3c c(O)cc(O)c3C(=O)O2 |
3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)isochromen-1-one |
| 21853 | D5G DB07627 ZINC000038475962 |
0 | C17 H25 N3 O3 S | InChI=1S/C17H25N3O3S/c1-1 1(2)8-14(16(22)18-13-9-15 (21)23-10-13)20-17(24)19- 12-6-4-3-5-7-12/h3-7,11,1 3-15,21H,8-10H2,1-2H3,(H, 18,22)(H2,19,20,24)/t13-, 14-,15-/m0/s1; DBPWWBMTZYJGGV-KKUMJFAQSA-N |
CC(C)C[C@H](NC(=S)Nc1ccccc1)C(=O)N[C@@H] 2CO[C@H](O)C2; CC(C)CC(C(=O)NC1CC(OC1)O) NC(=S)Nc2ccccc2; CC(C)C[C@@H](C(=O)N[C@H ]1C[C@H](OC1)O)NC(=S)Nc2ccccc2; O=C(NC1C OC(O)C1)C(NC(=S)Nc2ccccc2)CC(C)C; CC(C)C [CH](NC(=S)Nc1ccccc1)C(=O)N[CH]2CO[CH](O )C2 |
(2S)-4-METHYL-2-(3-PHENYLTHIOUREIDO)-N-((3S)-TETRAHYDRO-2-HYDROXY-3-FURANYL)PENTANAMIDE; SNJ-1715 |
| 21854 | D5H CHEMBL197194 DB15446 ZINC000014960644 |
1 | C20 H18 F N O4 | InChI=1S/C20H18FNO4/c1-26 -14-5-2-4-12(10-14)13-8-9 -18(17(21)11-13)22-19(23) 15-6-3-7-16(15)20(24)25/h 2,4-5,8-11H,3,6-7H2,1H3,( H,22,23)(H,24,25); XPRDUGXOWVXZLL-UHFFFAOYSA-N |
COc1cccc(c1)c2ccc(c(c2)F)NC(=O)C3=C(CCC3 )C(=O)O; COc1cccc(c1)c2ccc(NC(=O)C3=C(CC C3)C(O)=O)c(F)c2 |
2-[[2-fluoranyl-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid; Vidofludimus, 2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid |
| 21855 | D5I | 1 | C17 H21 N3 O2 | InChI=1S/C17H21N3O2/c21-1 5(14-1-3-18-4-2-14)19-20- 16(22)17-8-11-5-12(9-17)7 -13(6-11)10-17/h1-4,11-13 H,5-10H2,(H,19,21)(H,20,2 2)/t11-,12+,13-,17-; VXKCGGYPMLXZKG-FBBPANFNSA-N |
c1cnccc1C(=O)NNC(=O)C23CC4CC(C2)CC(C4)C3 ; O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c4ccnc c4; O=C(NNC(=O)C13CC2CC(C1)CC(C2)C3)c4cc ncc4 |
N'-(1-adamantylcarbonyl)pyridine-4-carbohydrazide |
| 21856 | D5M CHEMBL1206239 ZINC000001713574 |
72 | C10 H14 N5 O6 P | InChI=1S/C10H14N5O6P/c11- 9-8-10(13-3-12-9)15(4-14- 8)7-1-5(16)6(21-7)2-20-22 (17,18)19/h3-7,16H,1-2H2, (H2,11,12,13)(H2,17,18,19 )/t5-,6+,7+/m0/s1; KHWCHTKSEGGWEX-RRKCRQDMSA-N |
Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P]( O)(O)=O)O3; c1nc(c2c(n1)n(cn2)C3CC(C(O3) COP(=O)(O)O)O)N; c1nc(c2c(n1)n(cn2)[C@H] 3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N; Nc1nc nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O )(O)=O)O3; O=P(O)(O)OCC3OC(n2cnc1c(ncnc1 2)N)CC3O |
2'-DEOXYADENOSINE-5'-MONOPHOSPHATE |
| 21857 | D5N | 1 | C22 H29 F2 N3 O4 | InChI=1S/C22H29F2N3O4/c23 -22(24)31-20-6-5-16(13-21 (20)30-18-3-1-2-4-18)19-7 -8-25-27(19)15-17(28)14-2 6-9-11-29-12-10-26/h5-8,1 3,17-18,22,28H,1-4,9-12,1 4-15H2/t17-/m0/s1; KGOMDHWIUMATAD-KRWDZBQOSA-N |
c1cc(c(cc1c2ccnn2CC(CN3CCOCC3)O)OC4CCCC4 )OC(F)F; c1cc(c(cc1c2ccnn2C[C@H](CN3CCOC C3)O)OC4CCCC4)OC(F)F; O[CH](CN1CCOCC1)Cn 2nccc2c3ccc(OC(F)F)c(OC4CCCC4)c3; O[C@@H ](CN1CCOCC1)Cn2nccc2c3ccc(OC(F)F)c(OC4CC CC4)c3 |
(2~{S})-1-[5-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol |
| 21858 | D5O | 4 | C16 H18 O4 | InChI=1S/C16H18O4/c17-12- 7-11-8-13(6-10-4-2-1-3-5- 10)20-16(19)15(11)14(18)9 -12/h7-10,17-18H,1-6H2; ZYQPLLMXINVPHW-UHFFFAOYSA-N |
Oc1cc(O)c2C(=O)OC(=Cc2c1)CC3CCCCC3; c1c( cc(c2c1C=C(OC2=O)CC3CCCCC3)O)O |
3-(cyclohexylmethyl)-6,8-bis(oxidanyl)isochromen-1-one |
| 21859 | D5P CHEMBL5194202 |
2 | C21 H24 N8 S | InChI=1S/C21H24N8S/c22-9- 12-30-21-25-18-17(15-3-1- 4-15)27-28-19(18)20(26-21 )23-13-14-5-7-16(8-6-14)2 9-11-2-10-24-29/h2,5-8,10 -11,15H,1,3-4,9,12-13,22H 2,(H,27,28)(H,23,25,26); MJACTWDJXKRKAV-UHFFFAOYSA-N |
c1cnn(c1)c2ccc(cc2)CNc3c4c(c(n[nH]4)C5CC C5)nc(n3)SCCN; NCCSc1nc(NCc2ccc(cc2)n3cc cn3)c4[nH]nc(C5CCC5)c4n1 |
5-(2-amino-1-ethyl)thio-3-cyclobutyl-7-[4-(pyrazol-1-yl)benzyl]amino-1(2)H-pyrazolo[4,3-d]pyrimidine; 5-(2-azanylethylsulfanyl)-3-cyclobutyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidin-7-amine |
| 21860 | D5Q | 6 | C29 H26 F N5 O3 S | InChI=1S/C29H26FN5O3S/c1- 35-16-19(22-15-21(37-2)9- 10-24(22)38-3)13-23(35)28 (36)32-25-14-18(11-12-31- 25)27-26(33-29(34-27)39-4 )17-5-7-20(30)8-6-17/h5-1 6H,1-4H3,(H,33,34)(H,31,3 2,36); SQTWIUXTIUIKOJ-UHFFFAOYSA-N |
COc1ccc(OC)c(c1)c2cn(C)c(c2)C(=O)Nc3cc(c cn3)c4[nH]c(SC)nc4c5ccc(F)cc5; Cn1cc(cc1 C(=O)Nc2cc(ccn2)c3c(nc([nH]3)SC)c4ccc(cc 4)F)c5cc(ccc5OC)OC |
4-(2,5-Dimethoxyphenyl)-N-(4-(5-(4-fluorphenyl)-2-(methylthio)-1H-imidazol-4-yl)-pyridin-2-yl)-1-methyl-1H-pyrrole-2-carboxamide |
| 21861 | D5R | 1 | C14 H22 O5 | InChI=1S/C14H22O5/c1-13(2 ,3)19-11(16)9-8-14(4,12(1 7)18-5)7-6-10(9)15/h9H,6- 8H2,1-5H3/t9-,14+/m1/s1; KLZBEQAKBDGOQP-OTYXRUKQSA-N |
CC1(CCC(=O)C(C1)C(=O)OC(C)(C)C)C(=O)OC; C[C@@]1(CCC(=O)[C@@H](C1)C(=O)OC(C)(C)C) C(=O)OC; COC(=O)[C]1(C)CCC(=O)[CH](C1)C( =O)OC(C)(C)C; COC(=O)[C@@]1(C)CCC(=O)[C@ @H](C1)C(=O)OC(C)(C)C |
~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{R})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate |
| 21862 | D5S CHEMBL115145 ZINC000003589671 |
4 | C15 H12 O6 | InChI=1S/C15H12O6/c16-12- 3-1-8(6-10(12)14(18)19)5- 9-2-4-13(17)11(7-9)15(20) 21/h1-4,6-7,16-17H,5H2,(H ,18,19)(H,20,21); JWQFKVGACKJIAV-UHFFFAOYSA-N |
c1cc(c(cc1Cc2ccc(c(c2)C(=O)O)O)C(=O)O)O; OC(=O)c1cc(Cc2ccc(O)c(c2)C(O)=O)ccc1O |
5-[(3-carboxy-4-oxidanyl-phenyl)methyl]-2-oxidanyl-benzoic acid; 5,5'-Methylenedisalicylic acid |
| 21863 | D5T CHEMBL4441748 |
6 | C30 H38 N4 O6 | InChI=1S/C30H38N4O6/c1-30 (2)16-25(35)33(26(36)17-3 0)18-27(37)32-13-11-20(12 -14-32)34-29(38)22-8-6-5- 7-21(22)28(31-34)19-9-10- 23(39-3)24(15-19)40-4/h5- 6,9-10,15,20-22H,7-8,11-1 4,16-18H2,1-4H3/t21-,22+/ m0/s1; DZMHUZHTZIODAZ-FCHUYYIVSA-N |
COc1ccc(cc1OC)C2=NN(C3CCN(CC3)C(=O)CN4C( =O)CC(C)(C)CC4=O)C(=O)[CH]5CC=CC[CH]25; CC1(CC(=O)N(C(=O)C1)CC(=O)N2CCC(CC2)N3C( =O)C4CC=CCC4C(=N3)c5ccc(c(c5)OC)OC)C; CC 1(CC(=O)N(C(=O)C1)CC(=O)N2CCC(CC2)N3C(=O )[C@@H]4CC=CC[C@@H]4C(=N3)c5ccc(c(c5)OC) OC)C; COc1ccc(cc1OC)C2=NN(C3CCN(CC3)C(=O )CN4C(=O)CC(C)(C)CC4=O)C(=O)[C@@H]5CC=CC [C@H]25 |
1-[2-[4-[(4~{a}~{S},8~{a}~{R})-4-(3,4-dimethoxyphenyl)-1-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-2-yl]piperi din-1-yl]-2-oxidanylidene-ethyl]-4,4-dimethyl-piperidine-2,6-dione; NPD-226 |
| 21864 | D5U | 1 | C17 H16 O4 | InChI=1S/C17H16O4/c1-21-1 6-9-5-4-8-14(16)15(18)11- 10-12-6-2-3-7-13(12)17(19 )20/h2-9H,10-11H2,1H3,(H, 19,20); BGYZYPMQNIMFRN-UHFFFAOYSA-N |
COc1ccccc1C(=O)CCc2ccccc2C(=O)O; COc1ccc cc1C(=O)CCc2ccccc2C(O)=O |
2-[3-(2-methoxyphenyl)-3-oxidanylidene-propyl]benzoic acid |
| 21865 | D5V ZINC000012483342 |
1 | C12 H15 N O3 S | InChI=1S/C12H15NO3S/c13-9 -8-6-15-12(16-8)11(10(9)1 4)17-7-4-2-1-3-5-7/h1-5,8 -12,14H,6,13H2/t8-,9-,10+ ,11-,12-/m1/s1; OFCUYBHPAYPQJR-RMPHRYRLSA-N |
c1ccc(cc1)SC2C(C(C3COC2O3)N)O; c1ccc(cc1 )S[C@@H]2[C@H]([C@@H]([C@H]3CO[C@@H]2O3) N)O; N[CH]1[CH]2CO[CH](O2)[CH](Sc3ccccc3 )[CH]1O; c1ccccc1SC2C(C(N)C3OC2OC3)O; N[ C@@H]1[C@H]2CO[C@H](O2)[C@H](Sc3ccccc3)[ C@H]1O |
(1S,2S,3S,4R,5R)-2-amino-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol |
| 21866 | D5W | 1 | C22 H28 Cl2 N6 O2 | InChI=1S/C22H28Cl2N6O2/c1 -5-13(2)19(21(31)27-12-17 -6-7-26-18(11-25)28-17)29 -22(32)20(30(3)4)14-8-15( 23)10-16(24)9-14/h6-11,13 ,19-20,25H,5,12H2,1-4H3,( H,27,31)(H,29,32)/b25-11- /t13-,19-,20-/m0/s1; XBUAFLLXSYLZPV-BFFNQEOMSA-N |
[H]/N=C\c1nccc(n1)CNC(=O)[C@H]([C@@H](C) CC)NC(=O)[C@H](c2cc(cc(c2)Cl)Cl)N(C)C; C C[CH](C)[CH](NC(=O)[CH](N(C)C)c1cc(Cl)cc (Cl)c1)C(=O)NCc2ccnc(C=N)n2; CCC(C)C(C(= O)NCc1ccnc(n1)C=N)NC(=O)C(c2cc(cc(c2)Cl) Cl)N(C)C; CC[C@H](C)[C@H](NC(=O)[C@@H](N (C)C)c1cc(Cl)cc(Cl)c1)C(=O)NCc2ccnc(C=N) n2 |
(2~{S},3~{S})-2-[[(2~{S})-2-[3,5-bis(chloranyl)phenyl]-2-(dimethylamino)ethanoyl]amino]-~{N}-[[2-(iminomethyl)pyrimidin-4-yl]methyl]-3-methyl-pentanamide |
| 21867 | D5X ZINC000098208782 |
2 | C5 H11 O8 P | InChI=1S/C5H11O8P/c1-3(6) 5(8,9)4(7)2-13-14(10,11)1 2/h4,7-9H,2H2,1H3,(H2,10, 11,12)/t4-/m0/s1; FWCIRYJUXQBEHG-BYPYZUCNSA-N |
CC(=O)C(O)(O)[CH](O)CO[P](O)(O)=O; CC(=O )C(O)(O)[C@@H](O)CO[P](O)(O)=O; CC(=O)C( [C@H](COP(=O)(O)O)O)(O)O; O=P(OCC(O)C(O) (O)C(=O)C)(O)O; CC(=O)C(C(COP(=O)(O)O)O) (O)O |
(2S)-2,3,3-trihydroxy-4-oxopentyl dihydrogen phosphate |
| 21868 | D5Y | 1 | C8 H10 Br N3 O4 | InChI=1S/C8H10BrN3O4/c1-1 6-7(14)5(10)3-12-2-4(9)6( 13)11-8(12)15/h2,5H,3,10H 2,1H3,(H,11,13,15)/t5-/m0 /s1; SWCNOWRHWSFLMA-YFKPBYRVSA-N |
COC(=O)C(CN1C=C(C(=O)NC1=O)Br)N; COC(=O) [C@@H](N)CN1C=C(Br)C(=O)NC1=O; COC(=O)[C H](N)CN1C=C(Br)C(=O)NC1=O; COC(=O)[C@H]( CN1C=C(C(=O)NC1=O)Br)N; O=C1NC(C(=CN1CC( N)C(=O)OC)Br)=O |
methyl 3-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alaninate |
| 21869 | D5Z CHEMBL4524402 |
5 | C29 H32 N6 O3 | InChI=1S/C29H32N6O3/c1-37 -24-12-11-18(17-25(24)38- 2)26-20-7-3-4-8-21(20)28( 36)35(33-26)19-13-15-34(1 6-14-19)27-22-9-5-6-10-23 (22)31-29(30)32-27/h3-6,9 -12,17,19-21H,7-8,13-16H2 ,1-2H3,(H2,30,31,32)/t20- ,21+/m0/s1; SEVYDVWEYJOUSZ-LEWJYISDSA-N |
COc1ccc(cc1OC)C2=NN(C3CCN(CC3)c4nc(N)nc5 ccccc45)C(=O)[C@@H]6CC=CC[C@H]26; COc1cc c(cc1OC)C2=NN(C3CCN(CC3)c4nc(N)nc5ccccc4 5)C(=O)[CH]6CC=CC[CH]26; COc1ccc(cc1OC)C 2=NN(C(=O)C3C2CC=CC3)C4CCN(CC4)c5c6ccccc 6nc(n5)N; COc1ccc(cc1OC)C2=NN(C(=O)[C@H] 3[C@@H]2CC=CC3)C4CCN(CC4)c5c6ccccc6nc(n5 )N |
(4aS,8aR)-2-[1-(2-aminoquinazolin-4-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one |
| 21870 | D60 | 6 | C23 H18 F2 N4 O3 | InChI=1S/C23H18F2N4O3/c1- 29-12-17(11-28-29)13-2-4- 18(23(31)32)14(6-13)3-5-2 1(30)22-19(24)7-15(8-20(2 2)25)16-9-26-27-10-16/h2, 4,6-12H,3,5H2,1H3,(H,26,2 7)(H,31,32); NNCTWMTXMLKLDE-UHFFFAOYSA-N |
Cn1cc(cn1)c2ccc(C(O)=O)c(CCC(=O)c3c(F)cc (cc3F)c4c[nH]nc4)c2; Cn1cc(cn1)c2ccc(c(c 2)CCC(=O)c3c(cc(cc3F)c4c[nH]nc4)F)C(=O)O |
2-[3-[2,6-bis(fluoranyl)-4-(1~{H}-pyrazol-4-yl)phenyl]-3-oxidanylidene-propyl]-4-(1-methylpyrazol-4-yl)benzoic acid |
| 21871 | D61 ZINC000004393748 |
1 | C36 H41 N O7 | InChI=1S/C36H41NO7/c38-32 (39)25-44-34(36(41)42)33( 43-22-10-2-4-12-27-18-20- 29-14-6-8-16-31(29)24-27) 35(40)37-21-9-1-3-11-26-1 7-19-28-13-5-7-15-30(28)2 3-26/h5-8,13-20,23-24,33- 34H,1-4,9-12,21-22,25H2,( H,37,40)(H,38,39)(H,41,42 )/t33-,34-/m1/s1; MMKNOJATXTZICP-KKLWWLSJSA-N |
c1ccc2cc(ccc2c1)CCCCCNC(=O)[C@@H]([C@H]( C(=O)O)OCC(=O)O)OCCCCCc3ccc4ccccc4c3; OC (=O)CO[C@H]([C@@H](OCCCCCc1ccc2ccccc2c1) C(=O)NCCCCCc3ccc4ccccc4c3)C(O)=O; c1ccc2 cc(ccc2c1)CCCCCNC(=O)C(C(C(=O)O)OCC(=O)O )OCCCCCc3ccc4ccccc4c3; OC(=O)CO[CH]([CH] (OCCCCCc1ccc2ccccc2c1)C(=O)NCCCCCc3ccc4c cccc4c3)C(O)=O; O=C(O)C(OCC(=O)O)C(OCCCC Cc2ccc1c(cccc1)c2)C(=O)NCCCCCc4cc3ccccc3 cc4 |
(2R,3R)-2-(carboxymethoxy)-4-{[5-(naphthalen-2-yl)pentyl]amino}-3-{[5-(naphthalen-2-yl)pentyl]oxy}-4-oxobutanoic acid |
| 21872 | D62 CHEMBL4460623 |
6 | C27 H30 N6 O3 S | InChI=1S/C27H30N6O3S/c1-3 5-21-8-7-16(15-22(21)36-2 )23-18-5-3-4-6-19(18)26(3 4)33(31-23)17-9-12-32(13- 10-17)24-20-11-14-37-25(2 0)30-27(28)29-24/h3-4,7-8 ,11,14-15,17-19H,5-6,9-10 ,12-13H2,1-2H3,(H2,28,29, 30)/t18-,19+/m0/s1; VRSCGUCAJHMOSB-RBUKOAKNSA-N |
COc1ccc(cc1OC)C2=NN(C3CCN(CC3)c4nc(N)nc5 sccc45)C(=O)[CH]6CC=CC[CH]26; COc1ccc(cc 1OC)C2=NN(C(=O)C3C2CC=CC3)C4CCN(CC4)c5c6 ccsc6nc(n5)N; COc1ccc(cc1OC)C2=NN(C(=O)[ C@H]3[C@@H]2CC=CC3)C4CCN(CC4)c5c6ccsc6nc (n5)N; COc1ccc(cc1OC)C2=NN(C3CCN(CC3)c4n c(N)nc5sccc45)C(=O)[C@@H]6CC=CC[C@H]26 |
(4aS,8aR)-2-(1-{2-aminothieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-4-(3,4- dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one |
| 21873 | D63 ZINC000095920500 |
0 | C21 H17 N5 O | InChI=1S/C21H17N5O/c22-19 (23)16-9-10-17-18(11-16)2 6-21(25-17)15-7-3-13(4-8- 15)12-1-5-14(6-2-12)20(24 )27/h1-11H,(H3,22,23)(H2, 24,27)(H,25,26); LDAVGTBIUFWUTM-UHFFFAOYSA-N |
NC(=N)c1ccc2[nH]c(nc2c1)c3ccc(cc3)c4ccc( cc4)C(N)=O; O=C(N)c1ccc(cc1)c4ccc(c3nc2c c(ccc2n3)C(=[N@H])N)cc4; [H]/N=C(\c1ccc2 c(c1)nc([nH]2)c3ccc(cc3)c4ccc(cc4)C(=O)N )/N; c1cc(ccc1c2ccc(cc2)C(=O)N)c3[nH]c4c cc(cc4n3)C(=N)N |
4'-(5-carbamimidoyl-1H-benzimidazol-2-yl)biphenyl-4-carboxamide |
| 21874 | D64 ZINC000058632672 |
4 | C15 H14 N4 | InChI=1S/C15H14N4/c1-9-2- 4-10(5-3-9)11-6-7-13-12(8 -11)14(16)19-15(17)18-13/ h2-8H,1H3,(H4,16,17,18,19 ); NTHVHSAKVYNNGQ-UHFFFAOYSA-N |
Cc1ccc(cc1)c2ccc3nc(N)nc(N)c3c2; Cc1ccc( cc1)c2ccc3c(c2)c(nc(n3)N)N; n3c1c(cc(cc1 )c2ccc(cc2)C)c(nc3N)N |
6-(4-methylphenyl)quinazoline-2,4-diamine |
| 21875 | D65 CHEMBL1956285 DB12397 ZINC000073311109 |
3 | C14 H12 F7 N5 S | InChI=1S/C14H12F7N5S/c1-8 -7-11(26-13(22-8)24-12(25 -26)14(2,15)16)23-9-3-5-1 0(6-4-9)27(17,18,19,20)21 /h3-7,23H,1-2H3; OIZSVTOIBNSVOS-UHFFFAOYSA-N |
Cc1cc(Nc2ccc(cc2)[S](F)(F)(F)(F)F)n3nc(n c3n1)C(C)(F)F; FS(F)(F)(F)(F)c1ccc(cc1)N c2cc(nc3nc(nn23)C(F)(F)C)C; Cc1cc(n2c(n1 )nc(n2)C(C)(F)F)Nc3ccc(cc3)S(F)(F)(F)(F) F |
2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine; DSM265 |
| 21876 | D66 CHEMBL1614913 ZINC000039346749 |
1 | C17 H26 N2 O5 | InChI=1S/C17H26N2O5/c1-10 (2)8-14(17(22)23)19-16(21 )15(20)13(18)9-11-4-6-12( 24-3)7-5-11/h4-7,10,13-15 ,20H,8-9,18H2,1-3H3,(H,19 ,21)(H,22,23)/t13-,14+,15 +/m1/s1; CIXFVWODUHVKQG-ILXRZTDVSA-N |
COc1ccc(C[CH](N)[CH](O)C(=O)N[CH](CC(C)C )C(O)=O)cc1; CC(C)C[C@@H](C(=O)O)NC(=O)[ C@H]([C@@H](Cc1ccc(cc1)OC)N)O; COc1ccc(C [C@@H](N)[C@H](O)C(=O)N[C@@H](CC(C)C)C(O )=O)cc1; O=C(O)C(NC(=O)C(O)C(N)Cc1ccc(OC )cc1)CC(C)C; CC(C)CC(C(=O)O)NC(=O)C(C(Cc 1ccc(cc1)OC)N)O |
N-[(2S,3R)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butanoyl]-L-leucine; Bestatin-derivative 7c |
| 21877 | D67 CHEMBL1738786 ZINC000066165954 |
1 | C15 H12 F5 N5 | InChI=1S/C15H12F5N5/c1-8- 7-11(22-10-5-3-9(4-6-10)1 5(18,19)20)25-13(21-8)23- 12(24-25)14(2,16)17/h3-7, 22H,1-2H3; CUCVTDOXQYMYKL-UHFFFAOYSA-N |
Cc1cc(Nc2ccc(cc2)C(F)(F)F)n3nc(nc3n1)C(C )(F)F; FC(F)(F)c1ccc(cc1)Nc2cc(nc3nc(nn2 3)C(F)(F)C)C; Cc1cc(n2c(n1)nc(n2)C(C)(F) F)Nc3ccc(cc3)C(F)(F)F |
2-(1,1-difluoroethyl)-5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine |
| 21878 | D68 CHEMBL4530777 |
5 | C30 H34 F4 N4 O6 | InChI=1S/C30H34F4N4O6/c1- 30(2)14-23(39)37(24(40)15 -30)16-25(41)36-11-9-18(1 0-12-36)38-27(42)20-6-4-3 -5-19(20)26(35-38)17-7-8- 21(43-28(31)32)22(13-17)4 4-29(33)34/h3-4,7-8,13,18 -20,28-29H,5-6,9-12,14-16 H2,1-2H3/t19-,20+/m0/s1; WVAQTVIALKSAMT-VQTJNVASSA-N |
CC1(CC(=O)N(C(=O)C1)CC(=O)N2CCC(CC2)N3C( =O)C4CC=CCC4C(=N3)c5ccc(c(c5)OC(F)F)OC(F )F)C; CC1(C)CC(=O)N(CC(=O)N2CCC(CC2)N3N= C([CH]4CC=CC[CH]4C3=O)c5ccc(OC(F)F)c(OC( F)F)c5)C(=O)C1; CC1(CC(=O)N(C(=O)C1)CC(= O)N2CCC(CC2)N3C(=O)[C@@H]4CC=CC[C@@H]4C( =N3)c5ccc(c(c5)OC(F)F)OC(F)F)C; CC1(C)CC (=O)N(CC(=O)N2CCC(CC2)N3N=C([C@H]4CC=CC[ C@H]4C3=O)c5ccc(OC(F)F)c(OC(F)F)c5)C(=O) C1 |
1-(2-{4-[(4aS,8aR)-4-[3,4-bis(difluoromethoxy)phenyl]-1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoethyl)-4,4-dimethylpiperidine-2,6-dione |
| 21879 | D69 | 1 | C43 H52 N10 O15 P2 | InChI=1S/C43H52N10O15P2/c 1-22-13-28-29(14-23(22)2) 52(40-43(51-28,41(59)50-4 2(60)49-40)27(25-11-7-4-8 -12-25)16-26(44)15-24-9-5 -3-6-10-24)17-30(54)34(56 )31(55)18-65-69(61,62)68- 70(63,64)66-19-32-35(57)3 6(58)39(67-32)53-21-48-33 -37(45)46-20-47-38(33)53/ h3-14,20-21,27,30-32,34-3 6,39-40,44,51,54-58H,15-1 9H2,1-2H3,(H,61,62)(H,63, 64)(H2,45,46,47)(H2,49,50 ,59,60)/b44-26+/t27-,30-, 31+,32+,34-,35+,36+,39+,4 0-,43-/m0/s1; JMWCGSVEJNOEAG-BEOGYRSYSA-N |
[H]/N=C(\Cc1ccccc1)/C[C@@H](c2ccccc2)[C@ ]34[C@@H](NC(=O)NC3=O)N(c5cc(c(cc5N4)C)C )C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)( O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)n7cnc8c 7ncnc8N)O)O)O)O)O; Cc1cc2N[C]3([CH](CC(= N)Cc4ccccc4)c5ccccc5)[CH](NC(=O)NC3=O)N( C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O )(=O)OC[CH]6O[CH]([CH](O)[CH]6O)n7cnc8c( N)ncnc78)c2cc1C; Cc1cc2c(cc1C)N(C3C(N2)( C(=O)NC(=O)N3)C(CC(=N)Cc4ccccc4)c5ccccc5 )CC(C(C(COP(=O)(O)OP(=O)(O)OCC6C(C(C(O6) n7cnc8c7ncnc8N)O)O)O)O)O; O=C2NC(=O)NC5N (c1cc(c(cc1NC25C(c3ccccc3)CC(=[N@H])Cc4c cccc4)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)( O)OCC8OC(n7cnc6c(ncnc67)N)C(O)C8O; Cc1cc 2N[C@@]3([C@@H](CC(=N)Cc4ccccc4)c5ccccc5 )[C@@H](NC(=O)NC3=O)N(C[C@H](O)[C@H](O)[ C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]6O[ C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)c 2cc1C |
[[(2R,3S,4S)-5-[(4aS,10aS)-4a-[(1S)-3-azanylidene-1,4-diphenyl-butyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-5,10a-dihydro-1H-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
| 21880 | D6A | 1 | C13 H12 F3 N3 O2 | InChI=1S/C13H12F3N3O2/c14 -13(15,16)8-3-1-7(2-4-8)1 1-18-12(21-19-11)10-5-9(2 0)6-17-10/h1-4,9-10,17,20 H,5-6H2/t9-,10-/m1/s1; BFYYUFJLDXZELT-NXEZZACHSA-N |
c1cc(ccc1c2nc(on2)C3CC(CN3)O)C(F)(F)F; c 1cc(ccc1c2nc(on2)[C@H]3C[C@H](CN3)O)C(F) (F)F; c1cc(C(F)(F)F)ccc1c2noc(n2)C3CC(O) CN3; O[CH]1CN[CH](C1)c2onc(n2)c3ccc(cc3) C(F)(F)F; O[C@H]1CN[C@H](C1)c2onc(n2)c3c cc(cc3)C(F)(F)F |
(3R,5R)-5-{3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-3-ol |
| 21881 | D6B | 1 | C14 H17 N3 O4 S2 | InChI=1S/C14H17N3O4S2/c1- 10-9-22-14(16-10)17(8-7-1 3(18)21-2)11-3-5-12(6-4-1 1)23(15,19)20/h3-6,9H,7-8 H2,1-2H3,(H2,15,19,20); OOQUAFFUOXOIDD-UHFFFAOYSA-N |
Cc1csc(n1)N(CCC(=O)OC)c2ccc(cc2)S(=O)(=O )N; COC(=O)CCN(c1scc(C)n1)c2ccc(cc2)[S]( N)(=O)=O |
methyl 3-[(4-methyl-1,3-thiazol-2-yl)-(4-sulfamoylphenyl)amino]propanoate |
| 21882 | D6C ZINC000000621892 |
2 | C22 H26 N2 O4 S | InChI=1S/C22H26N2O4S/c1-1 5(25)28-20-21(16-9-11-17( 27-4)12-10-16)29-19-8-6-5 -7-18(19)24(22(20)26)14-1 3-23(2)3/h5-12,20-21H,13- 14H2,1-4H3/t20-,21-/m0/s1; HSUGRBWQSSZJOP-SFTDATJTSA-N |
COc1ccc(cc1)[CH]2Sc3ccccc3N(CCN(C)C)C(=O )[CH]2OC(C)=O; CC(=O)O[C@H]1[C@@H](Sc2cc ccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC; CC(=O)O C1C(Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC ; COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C) C(=O)[C@H]2OC(C)=O |
[(2~{S},3~{R})-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-3-yl] ethanoate |
| 21883 | D6D ZINC000067870515 |
1 | C11 H20 N2 O4 | InChI=1S/C11H20N2O4/c12-8 -7-5-16-11(17-7)9(10(8)15 )13-3-1-2-6(13)4-14/h6-11 ,14-15H,1-5,12H2/t6-,7+,8 +,9+,10-,11+/m0/s1; NMTUCAAUKBQRDV-ZESFFYIMSA-N |
N[CH]1[CH](O)[CH]([CH]2OC[CH]1O2)N3CCC[C H]3CO; C1C[C@H](N(C1)[C@@H]2[C@H]([C@@H] ([C@H]3CO[C@@H]2O3)N)O)CO; N[C@H]1[C@H]( O)[C@H]([C@@H]2OC[C@H]1O2)N3CCC[C@H]3CO; C1CC(N(C1)C2C(C(C3COC2O3)N)O)CO; OCC3CC CN3C1C2OCC(C(C1O)N)O2 |
(1S,2S,3S,4R,5R)-2-amino-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-3-ol |
| 21884 | D6E CHEMBL596351 ZINC000003962955 |
1 | C12 H20 N2 O7 | InChI=1S/C12H20N2O7/c1-6( 2)5-8(11(19)20)14-12(21)1 3-7(10(17)18)3-4-9(15)16/ h6-8H,3-5H2,1-2H3,(H,15,1 6)(H,17,18)(H,19,20)(H2,1 3,14,21)/t7-,8-/m0/s1; BSGWCSGMXAVYRT-YUMQZZPRSA-N |
CC(C)CC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O; CC(C)C[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(= O)O)C(=O)O; CC(C)C[CH](NC(=O)N[CH](CCC(O )=O)C(O)=O)C(O)=O; CC(C)C[C@H](NC(=O)N[C @@H](CCC(O)=O)C(O)=O)C(O)=O |
(2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoylamino]pentanedioic acid |
| 21885 | D6F | 0 | C39 H39 N4 | InChI=1S/C39H39N4/c1-4-40 -25-19-34(20-26-40)31-7-1 3-37(14-8-31)43(38-15-9-3 2(10-16-38)35-21-27-41(5- 2)28-22-35)39-17-11-33(12 -18-39)36-23-29-42(6-3)30 -24-36/h7-30H,4-6H2,1-3H3 /q+3; GYPMVNLFLRHFFL-UHFFFAOYSA-N |
CC[n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4c c[n+](cc4)CC)c5ccc(cc5)c6cc[n+](cc6)CC; CC[n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4c c[n+](CC)cc4)c5ccc(cc5)c6cc[n+](CC)cc6 |
4,4',4''-(nitrilotris(benzene-4,1-diyl))tris(1-ethylpyridin-1-ium) iodide; 4-(1-ethylpyridin-1-ium-4-yl)-N,N-bis[4-(1-ethylpyridin-1-ium-4-yl)phenyl]aniline |
| 21886 | D6G ZINC000004097095 |
1 | C6 H13 O8 P | InChI=1S/C6H13O8P/c7-3-1- 5(8)14-4(6(3)9)2-13-15(10 ,11)12/h3-9H,1-2H2,(H2,10 ,11,12)/t3-,4-,5+,6+/m1/s 1; UQJFZAAGZAYVKZ-ZXXMMSQZSA-N |
C1[C@H]([C@@H]([C@H](O[C@@H]1O)COP(=O)(O )O)O)O; O[CH]1C[CH](O)[CH](O)[CH](CO[P]( O)(O)=O)O1; O=P(O)(O)OCC1OC(O)CC(O)C1O; C1C(C(C(OC1O)COP(=O)(O)O)O)O; O[C@@H]1C[ C@@H](O)[C@H](O)[C@@H](CO[P](O)(O)=O)O1 |
2-deoxy-6-O-phosphono-alpha-D-glucopyranose; 2-deoxy-6-O-phosphono-alpha-D-arabino-hexopyranose; 2-deoxy-alpha-D-glucopyranose 6-phosphate; 2-deoxy-6-O-phosphono-alpha-D-glucose; 2-deoxy-6-O-phosphono-D-glucose; 2-deoxy-6-O-phosphono-glucose |
| 21887 | D6I CHEMBL3983798 ZINC000098208783 |
1 | C21 H23 N7 O | InChI=1S/C21H23N7O/c1-27( 2)10-5-11-29-16-8-9-19(22 -13-16)26-20-12-21(24-14- 23-20)28-15-25-17-6-3-4-7 -18(17)28/h3-4,6-9,12-15H ,5,10-11H2,1-2H3,(H,22,23 ,24,26); VKUXBRRQHBTQPW-UHFFFAOYSA-N |
CN(C)CCCOc1ccc(nc1)Nc2cc(ncn2)n3cnc4c3cc cc4; n2c1ccccc1n(c2)c4ncnc(Nc3ncc(OCCCN( C)C)cc3)c4; CN(C)CCCOc1ccc(Nc2cc(ncn2)n3 cnc4ccccc34)nc1 |
6-(benzimidazol-1-yl)-N-[5-[3-(dimethylamino)propoxy]pyridin-2-yl]pyrimidin-4-amine |
| 21888 | D6J ZINC000263620862 |
1 | C29 H35 N5 O4 S | InChI=1S/C29H35N5O4S/c1-3 -26(28(35)32-19-22-14-16- 24(17-15-22)27(30)31)34(2 )29(36)25(18-21-10-6-4-7- 11-21)33-39(37,38)20-23-1 2-8-5-9-13-23/h4-17,25-26 ,33H,3,18-20H2,1-2H3,(H3, 30,31)(H,32,35)/t25-,26+/ m1/s1; OVCZZMWCFCLIPI-FTJBHMTQSA-N |
CC[C@H](N(C)C(=O)[C@@H](Cc1ccccc1)N[S](= O)(=O)Cc2ccccc2)C(=O)NCc3ccc(cc3)C(N)=N; CC[CH](N(C)C(=O)[CH](Cc1ccccc1)N[S](=O) (=O)Cc2ccccc2)C(=O)NCc3ccc(cc3)C(N)=N; C CC(C(=O)NCc1ccc(cc1)C(=N)N)N(C)C(=O)C(Cc 2ccccc2)NS(=O)(=O)Cc3ccccc3; CC[C@@H](C( =O)NCc1ccc(cc1)C(=N)N)N(C)C(=O)[C@@H](Cc 2ccccc2)NS(=O)(=O)Cc3ccccc3 |
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[methyl-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]amino]butanamide |
| 21889 | D6K | 4 | C7 H14 O3 | InChI=1S/C7H14O3/c1-5-4-6 (8)10-7(2,3)9-5/h5-6,8H,4 H2,1-3H3/t5-,6+/m1/s1; YZGBOJCVSXYSKT-RITPCOANSA-N |
CC1CC(OC(O1)(C)C)O; C[C@@H]1C[C@@H](O)OC (C)(C)O1; C[C@@H]1C[C@H](OC(O1)(C)C)O; C [CH]1C[CH](O)OC(C)(C)O1 |
(4~{S},6~{R})-2,2,6-trimethyl-1,3-dioxan-4-ol |
| 21890 | D6M ZINC000028538229 |
9 | C21 H39 N O5 | InChI=1S/C21H39NO5/c1-2-3 -4-5-6-7-8-9-10-11-12-13- 14-15-19(23)22-18(21(26)2 7)16-17-20(24)25/h18H,2-1 7H2,1H3,(H,22,23)(H,24,25 )(H,26,27)/t18-/m0/s1; KMAOMYOPEIRFLB-SFHVURJKSA-N |
CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O; CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(O)=O)C(O )=O; CCCCCCCCCCCCCCCC(=O)N[CH](CCC(O)=O) C(O)=O; CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC( =O)O)C(=O)O; O=C(NC(C(=O)O)CCC(=O)O)CCCC CCCCCCCCCCC |
N-hexadecanoyl-L-glutamic acid |
| 21891 | D6N | 8 | C Fe7 N S7 V | InChI=1S/C.7Fe.HN.7S.V/h; ;;;;;;;1H;;;;;;;;; YNVNIECPQFRAMK-UHFFFAOYSA-N |
C12345[Fe]6[S]7[Fe]18[N][Fe]29[S]1[Fe]3[ S]2[Fe]1[S]9[Fe]42S[Fe]51[S]6[V]7[S]81; N[Fe]1S[V]2S[Fe][C]1345[Fe]S[Fe]3S[Fe]S[ Fe]4S[Fe]5S2 |
FeV |
| 21892 | D6O ZINC000100084064 |
2 | C5 H5 N O4 | InChI=1S/C5H5NO4/c7-3-6-4 (8)1-2-5(9)10/h1-3H,(H,9, 10)(H,6,7,8)/b2-1-; HSKSAKBZUITULZ-UPHRSURJSA-N |
OC(=O)\C=C/C(=O)NC=O; C(=CC(=O)O)C(=O)NC =O; C(=C\C(=O)O)\C(=O)NC=O; OC(=O)C=CC(= O)NC=O |
(~{Z})-4-formamido-4-oxidanylidene-but-2-enoic acid |
| 21893 | D6P DB01840 ZINC000005828783 |
1 | C7 H15 O7 P | InChI=1S/C7H15O7P/c8-3-1- 5(9)7(11)6(10)2-4-15(12,1 3)14/h2,4-11H,1,3H2,(H2,1 2,13,14)/b4-2+/t5-,6-,7+/ m1/s1; CZQSGBWQBMZTMQ-AEVYZNAZSA-N |
C(CO)[C@H]([C@@H]([C@@H](\C=C\P(=O)(O)O) O)O)O; OCC[CH](O)[CH](O)[CH](O)C=C[P](O) (O)=O; C(CO)C(C(C(C=CP(=O)(O)O)O)O)O; OC C[C@@H](O)[C@H](O)[C@H](O)\C=C\[P](O)(O) =O; O=P(O)(O)/C=C/C(O)C(O)C(O)CCO |
(3,4,5,7-TETRAHYDROXY-HEPT-1-ENYL)-PHOSPHONIC ACID; 2-DEOXY-D-GLUCITOL 6-(E)-VINYLHOMOPHOSPHONATE |
| 21894 | D6Q CHEMBL6065000 |
12 | C23 H19 F5 N6 O3 | InChI=1S/C23H19F5N6O3/c24 -14-1-2-15-17(18(14)25)22 (21(37)34(15)10-16(35)30- 11-23(26,27)28)3-5-33(6-4 -22)20(36)13-7-12-9-31-32 -19(12)29-8-13/h1-2,7-9H, 3-6,10-11H2,(H,30,35)(H,2 9,31,32); IJPAFYMYOCLEBL-UHFFFAOYSA-N |
Fc1ccc2N(CC(=O)NCC(F)(F)F)C(=O)C3(CCN(CC 3)C(=O)c4cnc5[nH]ncc5c4)c2c1F; c1cc(c(c2 c1N(C(=O)C23CCN(CC3)C(=O)c4cc5cn[nH]c5nc 4)CC(=O)NCC(F)(F)F)F)F |
2-[4,5-bis(fluoranyl)-2-oxidanylidene-1'-(1~{H}-pyrazolo[3,4-b]pyridin-5-ylcarbonyl)spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide |
| 21895 | D6R | 1 | C18 H15 N O4 | InChI=1S/C18H15NO4/c1-19- 13-9-10-8-11(21-2)4-6-14( 10)23-17-15(22-3)7-5-12(1 6(13)17)18(19)20/h4-9H,1- 3H3; CPSNNZXFCXOACL-UHFFFAOYSA-N |
CN1C2=Cc3cc(ccc3Oc4c2c(ccc4OC)C1=O)OC; C Oc1ccc2Oc3c(OC)ccc4C(=O)N(C)C(=Cc2c1)c34 |
6,16-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one |
| 21896 | D6S ZINC000067870517 |
1 | C14 H20 N2 O3 | InChI=1S/C14H20N2O3/c1-16 (7-9-5-3-2-4-6-9)12-13(17 )11(15)10-8-18-14(12)19-1 0/h2-6,10-14,17H,7-8,15H2 ,1H3/t10-,11-,12-,13+,14- /m1/s1; YJSWHNBNNGQGQD-XGFWRYKXSA-N |
CN(Cc1ccccc1)C2C(C(C3COC2O3)N)O; CN(Cc1c cccc1)[CH]2[CH](O)[CH](N)[CH]3CO[CH]2O3; CN(Cc1ccccc1)[C@@H]2[C@@H](O)[C@H](N)[C @H]3CO[C@@H]2O3; CN(Cc1ccccc1)[C@@H]2[C@ H]([C@@H]([C@H]3CO[C@@H]2O3)N)O; c3cccc( CN(C1C2OC(C(N)C1O)CO2)C)c3 |
(1S,2S,3S,4R,5R)-2-amino-4-[benzyl(methyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol |
| 21897 | D6T CHEMBL4790452 |
2 | C46 H50 N6 O7 | InChI=1S/C46H50N6O7/c1-4- 43(53)38-15-11-35(27-41(3 8)48-46(54)40-16-12-33-7- 5-6-8-39(33)47-40)42-31-5 2(50-49-42)37-13-9-32(10- 14-37)17-19-51-20-18-34-2 8-44(56-3)45(29-36(34)30- 51)59-26-25-58-24-23-57-2 2-21-55-2/h5-16,27-29,31H ,4,17-26,30H2,1-3H3,(H,48 ,54); CHAZSVOPUAINSR-UHFFFAOYSA-N |
CCC(=O)c1ccc(cc1NC(=O)c2ccc3ccccc3n2)c4c n(nn4)c5ccc(cc5)CCN6CCc7cc(c(cc7C6)OCCOC COCCOC)OC; CCC(=O)c1ccc(cc1NC(=O)c2ccc3c cccc3n2)c4cn(nn4)c5ccc(CCN6CCc7cc(OC)c(O CCOCCOCCOC)cc7C6)cc5 |
~{N}-[5-[1-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethyl]phenyl]-1,2,3-triazol-4-yl]-2-propanoyl-phenyl]quinoline-2-carboxamide |
| 21898 | D6U | 1 | C23 H18 N2 O4 | InChI=1S/C23H18N2O4/c1-25 -18-12-14-11-16(28-13-15- 5-3-4-10-24-15)6-8-19(14) 29-22-20(27-2)9-7-17(21(1 8)22)23(25)26/h3-12H,13H2 ,1-2H3; HNCQBIVHPUSTSM-UHFFFAOYSA-N |
CN1C2=Cc3cc(ccc3Oc4c2c(ccc4OC)C1=O)OCc5c cccn5; COc1ccc2C(=O)N(C)C3=Cc4cc(OCc5ccc cn5)ccc4Oc1c23 |
16-methoxy-11-methyl-6-[(pyridin-2-yl)methoxy]-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaen-12-one |
| 21899 | D6V ZINC000049169026 |
5 | C11 H13 N3 | InChI=1S/C11H13N3/c1-2-4- 10-9(3-1)13-11(14-10)8-5- 6-12-7-8/h1-4,8,12H,5-7H2 ,(H,13,14)/t8-/m0/s1; OFQGVINTJUCLFL-QMMMGPOBSA-N |
c1ccc2c(c1)[nH]c(n2)C3CCNC3; c32nc(C1CNC C1)nc2cccc3; C1C[C@@H](CN1)c2[nH]c3ccccc 3n2; C1C[CH](CN1)c2[nH]c3ccccc3n2; c1ccc 2c(c1)[nH]c(n2)[C@H]3CCNC3 |
2-[(3S)-pyrrolidin-3-yl]-1H-benzimidazole |
| 21900 | D6W CHEMBL4646682 |
2 | C24 H26 N6 O3 | InChI=1S/C24H26N6O3/c1-25 -21(31)15-29-16-30(19-5-3 -2-4-6-19)24(23(29)33)9-1 1-28(12-10-24)22(32)17-7- 8-20-18(13-17)14-26-27-20 /h2-8,13-14H,9-12,15-16H2 ,1H3,(H,25,31)(H,26,27); QDMKAQVMVBLGFR-UHFFFAOYSA-N |
CNC(=O)CN1CN(c2ccccc2)C3(CCN(CC3)C(=O)c4 ccc5n[nH]cc5c4)C1=O; CNC(=O)CN1CN(C2(C1= O)CCN(CC2)C(=O)c3ccc4c(c3)c[nH]n4)c5cccc c5 |
2-[8-(2~{H}-indazol-5-ylcarbonyl)-4-oxidanylidene-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-~{N}-methyl-ethanamide |
| 21901 | D6X CHEMBL4446268 |
1 | C18 H18 N6 | InChI=1S/C18H18N6/c1-12-1 1-13(2)24-18(20-12)22-17( 23-24)9-10-19-16-8-7-14-5 -3-4-6-15(14)21-16/h3-8,1 1H,9-10H2,1-2H3,(H,19,21); GAAIMHFFJZPUGG-UHFFFAOYSA-N |
Cc1cc(C)n2nc(CCNc3ccc4ccccc4n3)nc2n1; Cc 1cc(n2c(n1)nc(n2)CCNc3ccc4ccccc4n3)C |
N-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]quinolin-2-amine |
| 21902 | D6Y ZINC000070633542 |
2 | C11 H18 N2 O2 | InChI=1S/C11H18N2O2/c1-10 (2,3)9-4-8(13-15-9)5-11(1 2)6-14-7-11/h4H,5-7,12H2, 1-3H3; VYXDDHGPKQWWIR-UHFFFAOYSA-N |
CC(C)(C)c1onc(CC2(N)COC2)c1; c1(onc(c1)C C2(N)COC2)C(C)(C)C; CC(C)(C)c1cc(no1)CC2 (COC2)N |
3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxetan-3-amine |
| 21903 | D6Z CHEMBL4635278 |
1 | C23 H20 Br F3 N6 O3 | InChI=1S/C23H20BrF3N6O3/c 24-13-2-1-3-17-19(13)22(2 1(36)33(17)11-18(34)28-12 -23(25,26)27)6-8-32(9-7-2 2)20(35)15-5-4-14-16(30-1 5)10-29-31-14/h1-5,10H,6- 9,11-12H2,(H,28,34)(H,29, 31); UXEXYURPAPXPSR-UHFFFAOYSA-N |
FC(F)(F)CNC(=O)CN1C(=O)C2(CCN(CC2)C(=O)c 3ccc4[nH]ncc4n3)c5c(Br)cccc15; c1cc2c(c( c1)Br)C3(CCN(CC3)C(=O)c4ccc5c(n4)cn[nH]5 )C(=O)N2CC(=O)NCC(F)(F)F |
2-[4-bromanyl-2-oxidanylidene-1'-(1~{H}-pyrazolo[4,3-b]pyridin-5-ylcarbonyl)spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide |
| 21904 | D70 | 1 | C38 H50 N10 O15 P2 | InChI=1S/C38H50N10O15P2/c 1-4-21(39)12-22(20-8-6-5- 7-9-20)38-35(44-37(55)45- 36(38)54)47(24-11-19(3)18 (2)10-23(24)46-38)13-25(4 9)29(51)26(50)14-60-64(56 ,57)63-65(58,59)61-15-27- 30(52)31(53)34(62-27)48-1 7-43-28-32(40)41-16-42-33 (28)48/h5-11,16-17,22,25- 27,29-31,34-35,39,46,49-5 3H,4,12-15H2,1-3H3,(H,56, 57)(H,58,59)(H2,40,41,42) (H2,44,45,54,55)/b39-21+/ t22-,25-,26+,27+,29-,30+, 31+,34+,35-,38-/m0/s1; MOIGHOAOYPRHPC-DYEICOIISA-N |
CCC(=N)C[CH](c1ccccc1)[C]23Nc4cc(C)c(C)c c4N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[ P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O)n6cn c7c(N)ncnc67)[CH]2NC(=O)NC3=O; O=C2NC(=O )NC4N(c1cc(c(cc1NC24C(c3ccccc3)CC(=[N@H] )CC)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O) OCC7OC(n6cnc5c(ncnc56)N)C(O)C7O; CCC(=N) C[C@@H](c1ccccc1)[C@]23Nc4cc(C)c(C)cc4N( C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P ](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O) n6cnc7c(N)ncnc67)[C@@H]2NC(=O)NC3=O; CCC (=N)CC(c1ccccc1)C23C(NC(=O)NC2=O)N(c4cc( c(cc4N3)C)C)CC(C(C(COP(=O)(O)OP(=O)(O)OC C5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O; CCC (=N)C[C@@H](c1ccccc1)[C@]23[C@@H](NC(=O) NC2=O)N(c4cc(c(cc4N3)C)C)C[C@@H]([C@@H]( [C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H] ([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)O) O |
[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(4aS,10aS)-4a-[(1S,3E)-3-imino-1-phenylpentyl]-7,8-dimethyl-2,4-dioxo-1,3,4,4a,5,10a-hexahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen diphosphate |
| 21905 | D71 CHEMBL1232082 ZINC000000598713 |
8 | C19 H13 N5 O4 | InChI=1S/C19H13N5O4/c25-1 8-16-5-2-8-21-17(16)23(14 -3-1-4-15(11-14)24(27)28) 19(26)22(18)12-13-6-9-20- 10-7-13/h1-11H,12H2; YLHRMVRLIOIWTO-UHFFFAOYSA-N |
c1cc(cc(c1)[N+](=O)[O-])N2c3c(cccn3)C(=O )N(C2=O)Cc4ccncc4; [O-][N+](=O)c1cccc(c1 )N2C(=O)N(Cc3ccncc3)C(=O)c4cccnc24; [O-] [N+](=O)c4cccc(N2c1ncccc1C(=O)N(C2=O)Cc3 ccncc3)c4 |
1-(3-nitrophenyl)-3-(pyridin-4-ylmethyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione |
| 21906 | D72 CHEMBL1232083 ZINC000058631987 |
4 | C15 H13 Cl2 F3 O4 | InChI=1S/C15H13Cl2F3O4/c1 -6(2)5-23-12-9(16)4-7-3-8 (14(21)22)13(15(18,19)20) 24-11(7)10(12)17/h3-4,6,1 3H,5H2,1-2H3,(H,21,22)/t1 3-/m1/s1; FQKMILFVTQADHR-CYBMUJFWSA-N |
CC(C)COc1c(cc2c(c1Cl)O[C@H](C(=C2)C(=O)O )C(F)(F)F)Cl; CC(C)COc1c(Cl)cc2C=C([C@@H ](Oc2c1Cl)C(F)(F)F)C(O)=O; O=C(O)C1=Cc2c (OC1C(F)(F)F)c(Cl)c(OCC(C)C)c(Cl)c2; CC( C)COc1c(cc2c(c1Cl)OC(C(=C2)C(=O)O)C(F)(F )F)Cl; CC(C)COc1c(Cl)cc2C=C([CH](Oc2c1Cl )C(F)(F)F)C(O)=O |
(2R)-6,8-dichloro-7-(2-methylpropoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid |
| 21907 | D73 | 1 | C37 H46 N10 O15 P2 | InChI=1S/C37H46N10O15P2/c 1-17-9-22-23(10-18(17)2)4 6(34-37(45-22,35(53)44-36 (54)43-34)21(11-19(3)38)2 0-7-5-4-6-8-20)12-24(48)2 8(50)25(49)13-59-63(55,56 )62-64(57,58)60-14-26-29( 51)30(52)33(61-26)47-16-4 2-27-31(39)40-15-41-32(27 )47/h4-10,15-16,21,24-26, 28-30,33,38,45,48-52H,11- 14H2,1-3H3,(H,55,56)(H,57 ,58)(H2,39,40,41)(H,44,53 ,54)/b38-19+/t21-,24-,25+ ,26+,28-,29+,30+,33+,37-/ m0/s1; OFNGKAHUSCJIPW-MUDFCMHFSA-N |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3(N2)C(CC (=N)C)c4ccccc4)CC(C(C(COP(=O)(O)OP(=O)(O )OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O; CC(=N)C[C@@H](c1ccccc1)[C@]23Nc4cc(C)c(C )cc4N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)( =O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@ @H]5O)n6cnc7c(N)ncnc67)C2=NC(=O)NC3=O; [ H]/N=C(\C)/C[C@@H](c1ccccc1)[C@@]23C(=O) NC(=O)N=C2N(c4cc(c(cc4N3)C)C)C[C@@H]([C@ @H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]5[ C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O) O)O)O; CC(=N)C[CH](c1ccccc1)[C]23Nc4cc(C )c(C)cc4N(C[CH](O)[CH](O)[CH](O)CO[P](O) (=O)O[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5 O)n6cnc7c(N)ncnc67)C2=NC(=O)NC3=O; O=C2N C(=O)N=C3N(c1cc(c(cc1NC23C(c4ccccc4)CC(= [N@H])C)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O )(O)OCC7OC(n6cnc5c(ncnc56)N)C(O)C7O |
|
| 21908 | D74 ZINC000078931317 |
1 | C12 H17 N O2 | InChI=1S/C12H17NO2/c1-7-3 -2-4-8(5-7)9-6-10(14)12(1 5)11(9)13/h2-5,9-12,14-15 H,6,13H2,1H3/t9-,10-,11-, 12-/m1/s1; XKVIKQNAZKXWES-DDHJBXDOSA-N |
Cc1cccc(c1)[CH]2C[CH](O)[CH](O)[CH]2N; C c1cccc(c1)[C@H]2C[C@H]([C@H]([C@@H]2N)O) O; c2c(C1C(C(C(C1)O)O)N)cc(cc2)C; Cc1ccc c(c1)C2CC(C(C2N)O)O; Cc1cccc(c1)[C@H]2C[ C@@H](O)[C@@H](O)[C@@H]2N |
(1R,2S,3R,4R)-3-amino-4-(3-methylphenyl)cyclopentane-1,2-diol |
| 21909 | D75 ZINC000070455474 |
2 | C21 H18 O10 | InChI=1S/C21H18O10/c22-10 -3-1-9(2-4-10)13-8-29-14- 7-11(5-6-12(14)15(13)23)3 0-21-18(26)16(24)17(25)19 (31-21)20(27)28/h1-8,16-1 9,21-22,24-26H,(H,27,28)/ t16-,17-,18+,19-,21+/m0/s 1; MMIBOZXVZLENRZ-ZFORQUDYSA-N |
c1cc(ccc1C2=COc3cc(ccc3C2=O)OC4C(C(C(C(O 4)C(=O)O)O)O)O)O; O[CH]1[CH](O)[CH](O[CH ]([CH]1O)C(O)=O)Oc2ccc3c(OC=C(C3=O)c4ccc (O)cc4)c2; c1cc(ccc1C2=COc3cc(ccc3C2=O)O [C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O) O)O)O)O)O; O[C@@H]1[C@@H](O)[C@@H](O[C@@ H]([C@H]1O)C(O)=O)Oc2ccc3c(OC=C(C3=O)c4c cc(O)cc4)c2 |
DAIDZEIN-7-O-GLUCURONIDE |
| 21910 | D76 ZINC000014113888 |
1 | C23 H24 Cl N5 O4 S2 | InChI=1S/C23H24ClN5O4S2/c 1-27-7-6-18-20(13-27)34-2 2(26-18)23(31)29-9-8-28(1 2-19(29)21(25)30)35(32,33 )17-5-3-14-10-16(24)4-2-1 5(14)11-17/h2-5,10-11,19H ,6-9,12-13H2,1H3,(H2,25,3 0)/t19-/m1/s1; OVHHNKPYYVQCLN-LJQANCHMSA-N |
CN1CCc2nc(sc2C1)C(=O)N3CCN(C[CH]3C(N)=O) [S](=O)(=O)c4ccc5cc(Cl)ccc5c4; Clc2ccc1c c(ccc1c2)S(=O)(=O)N5CC(C(=O)N)N(C(=O)c3n c4c(s3)CN(CC4)C)CC5; C[N@@]1CCc2c(sc(n2) C(=O)N3CC[N@](C[C@@H]3C(=O)N)S(=O)(=O)c4 ccc5cc(ccc5c4)Cl)C1; CN1CCc2nc(sc2C1)C(= O)N3CCN(C[C@@H]3C(N)=O)[S](=O)(=O)c4ccc5 cc(Cl)ccc5c4; CN1CCc2c(sc(n2)C(=O)N3CCN( CC3C(=O)N)S(=O)(=O)c4ccc5cc(ccc5c4)Cl)C1 |
(2R)-4-[(6-CHLORO-2-NAPHTHYL)SULFONYL]-1-[(5-METHYL-4,5,6,7-TETRAHYDRO[1,3]THIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONYL]PIPERAZ INE-2-CARBOXAMIDE; 1-[6-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO(5,4-C)PYRIDIN-2-YL] CARBONYL-2-CARBAMOYL-4-(6-CHLORONAPHTH-2-YLSULPHONYL)PIPERAZINE |
| 21911 | D77 CHEMBL4639420 |
4 | C29 H21 N O11 | InChI=1S/C29H21NO11/c1-27 (39,25(37)26(38)40-2)29-1 6-7-5-3-4-6-8-17(33)28(29 ,41-29)13-11-15(32)19-20( 21(13)30-16)24(36)18-12(2 2(19)34)9-10-14(31)23(18) 35/h3-4,9-11,16-17,25,30- 33,35,37,39H,1-2H3/b4-3-/ t16-,17+,25-,27+,28-,29+/ m0/s1; KPDKPRCLDGTNFK-UUNAQHPASA-N |
COC(=O)[C@H](O)[C@@](C)(O)[C@@]12O[C@@]1 3[C@H](O)C#C\C=C/C#C[C@@H]2Nc4c3cc(O)c5C (=O)c6ccc(O)c(O)c6C(=O)c45; CC(C(C(=O)OC )O)(C12C3C#CC=CC#CC(C1(O2)c4cc(c5c(c4N3) C(=O)c6c(ccc(c6O)O)C5=O)O)O)O; C[C@@]([C @H](C(=O)OC)O)([C@]12[C@@H]3C#C/C=C\C#C[ C@H]([C@@]1(O2)c4cc(c5c(c4N3)C(=O)c6c(cc c(c6O)O)C5=O)O)O)O; COC(C(O)C(C15OC16c4c c(O)c3C(=O)c2ccc(O)c(c2C(c3c4NC5C#CC=CC# CC6O)=O)O)(C)O)=O; COC(=O)[CH](O)[C](C)( O)[C]12O[C]13[CH](O)C#CC=CC#C[CH]2Nc4c3c c(O)c5C(=O)c6ccc(O)c(O)c6C(=O)c45 |
methyl (2R,3R)-2,3-dihydroxy-3-[(1aS,11S,11aR,14Z,18R)-3,7,8,18-tetrahydroxy-4,9-dioxo-4,9,10,11-tetrahydro-11aH-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinolin-11a-yl]butanoate |
| 21912 | D78 CHEMBL382400 ZINC000049778301 |
2 | C32 H36 F3 N3 O7 S | InChI=1S/C32H36F3N3O7S/c1 -21(2)18-37(46(42,43)26-1 4-12-25(44-3)13-15-26)19- 28(39)27(16-22-8-5-4-6-9- 22)36-30(40)29-20-38(31(4 1)45-29)24-11-7-10-23(17- 24)32(33,34)35/h4-15,17,2 1,27-29,39H,16,18-20H2,1- 3H3,(H,36,40)/t27-,28+,29 -/m0/s1; DDUYAVRQCCSESZ-NHKHRBQYSA-N |
CC(C)CN(CC(C(Cc1ccccc1)NC(=O)C2CN(C(=O)O 2)c3cccc(c3)C(F)(F)F)O)S(=O)(=O)c4ccc(cc 4)OC; CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1 )NC(=O)[C@@H]2CN(C(=O)O2)c3cccc(c3)C(F)( F)F)O)S(=O)(=O)c4ccc(cc4)OC; COc1ccc(cc1 )[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2 ccccc2)NC(=O)[C@@H]3CN(C(=O)O3)c4cccc(c4 )C(F)(F)F; COc1ccc(cc1)[S](=O)(=O)N(CC(C )C)C[CH](O)[CH](Cc2ccccc2)NC(=O)[CH]3CN( C(=O)O3)c4cccc(c4)C(F)(F)F; O=C4OC(C(=O) NC(Cc1ccccc1)C(O)CN(CC(C)C)S(=O)(=O)c2cc c(OC)cc2)CN4c3cccc(c3)C(F)(F)F |
(5S)-N-[(1S,2R)-2-Hydroxy-3-[[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino]-1-(phenylmethyl)propyl]-2-oxo-3-[3-(trif luoromethyl)phenyl]-5-oxazolidinecarboxamide; (5S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]-2-oxo-3-[3-(trifluoromet hyl)phenyl]-1,3-oxazolidine-5-carboxamide |
| 21913 | D79 CHEMBL4469155 |
1 | C18 H16 N8 O | InChI=1S/C18H16N8O/c1-10- 8-11(2)25-18(20-10)22-14( 23-25)6-5-12-9-15(27)26-1 7(21-12)13-4-3-7-19-16(13 )24-26/h3-4,7-9,27H,5-6H2 ,1-2H3; RWHNPVAUZAQFAE-UHFFFAOYSA-N |
Cc1cc(C)n2nc(CCc3cc(O)n4nc5ncccc5c4n3)nc 2n1; Cc1cc(n2c(n1)nc(n2)CCc3cc(n4c(n3)c5 cccnc5n4)O)C |
4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.0^{2,7}]trideca-1,3,5,8,10,12-hexaen-6-ol |
| 21914 | D7A CHEMBL2048917 |
1 | C17 H20 N2 O5 S | InChI=1S/C17H20N2O5S/c1-2 3-15-8-3-12(11-16(15)24-2 )9-10-19-17(20)13-4-6-14( 7-5-13)25(18,21)22/h3-8,1 1H,9-10H2,1-2H3,(H,19,20) (H2,18,21,22); ZVVZHSQXKXOTQG-UHFFFAOYSA-N |
COc1ccc(cc1OC)CCNC(=O)c2ccc(cc2)S(=O)(=O )N; O=S(=O)(N)c2ccc(C(=O)NCCc1ccc(OC)c(O C)c1)cc2; COc1ccc(CCNC(=O)c2ccc(cc2)[S]( N)(=O)=O)cc1OC |
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-sulfamoylbenzamide |
| 21915 | D7B CHEMBL4218735 |
1 | C26 H31 N3 O2 | InChI=1S/C26H31N3O2/c1-18 (31)29-24-9-8-21(19-10-12 -27-13-11-19)14-25(24)28( 16-26(29)20-6-7-20)15-22- 4-2-3-5-23(22)17-30/h2-5, 8-10,14,20,26-27,30H,6-7, 11-13,15-17H2,1H3/t26-/m1 /s1; ARWMKZDWGIOCEU-AREMUKBSSA-N |
CC(=O)N1c2ccc(cc2N(CC1C3CC3)Cc4ccccc4CO) C5=CCNCC5; CC(=O)N1c2ccc(cc2N(C[C@@H]1C3 CC3)Cc4ccccc4CO)C5=CCNCC5; CC(=O)N1[CH]( CN(Cc2ccccc2CO)c3cc(ccc13)C4=CCNCC4)C5CC 5; CC(=O)N1[C@H](CN(Cc2ccccc2CO)c3cc(ccc 13)C4=CCNCC4)C5CC5 |
(S)-1-(2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydroquinoxalin-1(2H)-yl)ethanone |
| 21916 | D7C CHEMBL4559232 |
1 | C19 H19 N7 O | InChI=1S/C19H19N7O/c1-11- 8-12(2)26-18(20-11)22-16( 23-26)9-17(27)25-13(3)10- 24-15-7-5-4-6-14(15)21-19 (24)25/h4-8,13H,9-10H2,1- 3H3/t13-/m0/s1; FWIWLYXORKTJJN-ZDUSSCGKSA-N |
Cc1cc(n2c(n1)nc(n2)CC(=O)N3c4nc5ccccc5n4 CC3C)C; C[CH]1Cn2c3ccccc3nc2N1C(=O)Cc4nn 5c(C)cc(C)nc5n4; Cc1cc(n2c(n1)nc(n2)CC(= O)N3c4nc5ccccc5n4C[C@@H]3C)C; C[C@H]1Cn2 c3ccccc3nc2N1C(=O)Cc4nn5c(C)cc(C)nc5n4 |
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(2S)-2-methyl-1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl]ethanone |
| 21917 | D7D CHEMBL3655081 DB14973 |
2 | C14 H21 N5 O2 S | InChI=1S/C14H21N5O2S/c1-3 -6-22(20,21)18-10-7-11(8- 10)19(2)14-12-4-5-15-13(1 2)16-9-17-14/h4-5,9-11,18 H,3,6-8H2,1-2H3,(H,15,16, 17)/t10-,11+; IUEWXNHSKRWHDY-PHIMTYICSA-N |
CCCS(=O)(=O)NC1CC(C1)N(C)c2c3cc[nH]c3ncn 2; CCC[S](=O)(=O)N[CH]1C[CH](C1)N(C)c2nc nc3[nH]ccc23; CCC[S](=O)(=O)N[C@@H]1C[C@ @H](C1)N(C)c2ncnc3[nH]ccc23; c31nccc1c(N (C2CC(NS(CCC)(=O)=O)C2)C)ncn3 |
N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide |
| 21918 | D7E CHEMBL3605516 ZINC000144404617 |
2 | C18 H17 Cl F3 N3 O2 S | InChI=1S/C18H17ClF3N3O2S/ c1-3-25-16-10-12(18(20,21 )22)4-9-15(16)23-17(25)11 (2)24-28(26,27)14-7-5-13( 19)6-8-14/h4-11,24H,3H2,1 -2H3/t11-/m1/s1; GZEBDYPIIBQKLB-LLVKDONJSA-N |
CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)N[S] (=O)(=O)c3ccc(Cl)cc3; CCn1c2cc(ccc2nc1[C @@H](C)NS(=O)(=O)c3ccc(cc3)Cl)C(F)(F)F; CCn1c2cc(ccc2nc1C(C)NS(=O)(=O)c3ccc(cc3) Cl)C(F)(F)F; CCn1c(nc2ccc(cc12)C(F)(F)F) [CH](C)N[S](=O)(=O)c3ccc(Cl)cc3 |
4-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide |
| 21919 | D7F | 1 | C23 H26 N2 O4 | InChI=1S/C23H26N2O4/c1-5- 25(6-2)11-12-28-16-7-9-19 -15(13-16)14-18-21-17(23( 26)24(18)3)8-10-20(27-4)2 2(21)29-19/h7-10,13-14H,5 -6,11-12H2,1-4H3; GATTUJGPZVMLAL-UHFFFAOYSA-N |
CCN(CC)CCOc1ccc2c(c1)C=C3c4c(ccc(c4O2)OC )C(=O)N3C; CCN(CC)CCOc1ccc2Oc3c(OC)ccc4C (=O)N(C)C(=Cc2c1)c34 |
6-[2-(diethylamino)ethoxy]-16-methoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one |
| 21920 | D7G CHEMBL475920 ZINC000013981589 |
1 | C25 H37 N3 O7 | InChI=1S/C25H37N3O7/c1-17 (2)15-21(28-25(32)35-14-1 3-34-12-11-33-3)23(30)27- 20(16-18-7-5-4-6-8-18)22( 29)24(31)26-19-9-10-19/h4 -8,17,19-21H,9-16H2,1-3H3 ,(H,26,31)(H,27,30)(H,28, 32)/t20-,21-/m0/s1; PMEQLUMDXFJNRY-SFTDATJTSA-N |
O=C(C(=O)NC1CC1)C(NC(=O)C(NC(=O)OCCOCCOC )CC(C)C)Cc2ccccc2; CC(C)C[C@@H](C(=O)N[C @@H](Cc1ccccc1)C(=O)C(=O)NC2CC2)NC(=O)OC COCCOC; COCCOCCOC(=O)N[C@@H](CC(C)C)C(=O )N[C@@H](Cc1ccccc1)C(=O)C(=O)NC2CC2; COC COCCOC(=O)N[CH](CC(C)C)C(=O)N[CH](Cc1ccc cc1)C(=O)C(=O)NC2CC2; CC(C)CC(C(=O)NC(Cc 1ccccc1)C(=O)C(=O)NC2CC2)NC(=O)OCCOCCOC |
((1S)-1-((((1S)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2,3-DIOXOPROPYL)AMINO)CARBONYL)-3-METHYLBUTYL)CARBAMIC ACID 5-METHOXY-3-OXAPENTYL ESTER; SNJ-1945 |
| 21921 | D7H CHEMBL4213809 |
1 | C26 H27 N5 O3 | InChI=1S/C26H27N5O3/c1-16 (33)31-22-9-8-18(21-11-28 -26(25(27)34)29-12-21)10- 23(22)30(14-24(31)17-6-7- 17)13-19-4-2-3-5-20(19)15 -32/h2-5,8-12,17,24,32H,6 -7,13-15H2,1H3,(H2,27,34) /t24-/m1/s1; JVAKWUYUZCOCKR-XMMPIXPASA-N |
CC(=O)N1c2ccc(cc2N(CC1C3CC3)Cc4ccccc4CO) c5cnc(nc5)C(=O)N; CC(=O)N1[C@H](CN(Cc2cc ccc2CO)c3cc(ccc13)c4cnc(nc4)C(N)=O)C5CC5 ; CC(=O)N1c2ccc(cc2N(C[C@@H]1C3CC3)Cc4cc ccc4CO)c5cnc(nc5)C(=O)N; CC(=O)N1[CH](CN (Cc2ccccc2CO)c3cc(ccc13)c4cnc(nc4)C(N)=O )C5CC5 |
(S)-5-(1-acetyl-2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-1,2,3,4-tetrahydroquinoxalin-6-yl)pyrimidine-2-carboxamide |
| 21922 | D7I CHEMBL5080660 |
2 | C14 H20 O26 P6 | InChI=1S/C14H20O26P6/c15- 41(16,17)35-9-5-13(39-45( 27,28)29)11(37-43(21,22)2 3)3-7(9)33-1-2-34-8-4-12( 38-44(24,25)26)14(40-46(3 0,31)32)6-10(8)36-42(18,1 9)20/h3-6H,1-2H2,(H2,15,1 6,17)(H2,18,19,20)(H2,21, 22,23)(H2,24,25,26)(H2,27 ,28,29)(H2,30,31,32); SPZGMBGXCYAMCB-UHFFFAOYSA-N |
O[P](O)(=O)Oc1cc(O[P](O)(O)=O)c(O[P](O)( O)=O)cc1OCCOc2cc(O[P](O)(O)=O)c(O[P](O)( O)=O)cc2O[P](O)(O)=O; c1c(c(cc(c1OP(=O)( O)O)OP(=O)(O)O)OP(=O)(O)O)OCCOc2cc(c(cc2 OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O |
5,5'-(ethane-1,2-diylbis(oxy))bis(benzene-5,4,2,1,-tetrayl)hexakisphosphate |
| 21923 | D7J | 1 | C26 H38 N4 O3 S | InChI=1S/C26H38N4O3S/c1-1 9(2)29-23(24(31)28-16-21- 12-9-13-27-15-21)18-34-17 -22(14-20-10-7-6-8-11-20) 30-25(32)33-26(3,4)5/h6-1 3,15,19,22-23,29H,14,16-1 8H2,1-5H3,(H,28,31)(H,30, 32)/t22-,23-/m0/s1; YPADWMLSYMTMAN-GOTSBHOMSA-N |
CC(C)NC(CSCC(Cc1ccccc1)NC(=O)OC(C)(C)C)C (=O)NCc2cccnc2; CC(C)N[CH](CSC[CH](Cc1cc ccc1)NC(=O)OC(C)(C)C)C(=O)NCc2cccnc2; CC (C)NC(CSCC(Cc1ccccc1)NC(OC(C)(C)C)=O)C(= O)NCc2cccnc2; CC(C)N[C@@H](CSC[C@H](Cc1c cccc1)NC(=O)OC(C)(C)C)C(=O)NCc2cccnc2 |
tert-butyl [(2S)-1-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate |
| 21924 | D7K ZINC000058661176 |
17 | C20 H28 N4 O11 P3 S | InChI=1S/C20H27N4O11P3S/c 1-13-17(9-10-34-38(31,32) 35-37(28,29)30)39-19(24(1 3)12-15-11-22-14(2)23-18( 15)21)20(25,36(26,27)33-3 )16-7-5-4-6-8-16/h4-8,11, 25H,9-10,12H2,1-3H3,(H5-, 21,22,23,26,27,28,29,30,3 1,32)/p+1/t20-/m0/s1; NEEQBMRCDKRNBV-FQEVSTJZSA-O |
O=P(O)(OP(=O)(O)O)OCCc1sc([n+](c1C)Cc2cn c(nc2N)C)C(O)(c3ccccc3)P(=O)(OC)O; Cc1c( sc([n+]1Cc2cnc(nc2N)C)C(c3ccccc3)(O)P(=O )(O)OC)CCOP(=O)(O)OP(=O)(O)O; Cc1c(sc([n +]1Cc2cnc(nc2N)C)[C@@](c3ccccc3)(O)[P@@] (=O)(O)OC)CCO[P@@](=O)(O)OP(=O)(O)O; CO[ P](O)(=O)[C](O)(c1ccccc1)c2sc(CCO[P](O)( =O)O[P](O)(O)=O)c(C)[n+]2Cc3cnc(C)nc3N; CO[P@@](O)(=O)[C@@](O)(c1ccccc1)c2sc(CCO [P@](O)(=O)O[P](O)(O)=O)c(C)[n+]2Cc3cnc( C)nc3N |
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(S)-hydroxy[(R)-hydroxy(methoxy)phosphoryl]phenylmethyl}-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium |
| 21925 | D7L | 1 | C17 H13 N O4 | InChI=1S/C17H13NO4/c1-18- 12-8-9-7-10(19)3-5-13(9)2 2-16-14(21-2)6-4-11(15(12 )16)17(18)20/h3-8,19H,1-2 H3; UBXAIPVYSJZJCU-UHFFFAOYSA-N |
CN1C2=Cc3cc(ccc3Oc4c2c(ccc4OC)C1=O)O; CO c1ccc2C(=O)N(C)C3=Cc4cc(O)ccc4Oc1c23 |
6-hydroxy-16-methoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaen-12-one |
| 21926 | D7M | 1 | C21 H34 N4 O3 S | InChI=1S/C21H34N4O3S/c1-2 1(2,3)28-20(27)23-11-12-2 9-15-18(25-17-8-4-5-9-17) 19(26)24-14-16-7-6-10-22- 13-16/h6-7,10,13,17-18,25 H,4-5,8-9,11-12,14-15H2,1 -3H3,(H,23,27)(H,24,26)/t 18-/m0/s1; KBEZAWKDMPYHEN-SFHVURJKSA-N |
CC(C)(C)OC(=O)NCCSC[C@@H](C(=O)NCc1cccnc 1)NC2CCCC2; CC(C)(C)OC(=O)NCCSC[C@H](NC1 CCCC1)C(=O)NCc2cccnc2; CC(C)(C)OC(=O)NCC SC[CH](NC1CCCC1)C(=O)NCc2cccnc2; CC(C)(C )OC(=O)NCCSCC(C(=O)NCc1cccnc1)NC2CCCC2; C(NCc1cccnc1)(C(CSCCNC(OC(C)(C)C)=O)NC2C CCC2)=O |
tert-butyl (2-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate |
| 21927 | D7N CHEMBL3606021 ZINC000068248918 |
2 | C20 H24 F3 N3 O2 | InChI=1S/C20H24F3N3O2/c21 -13-9-12-11-26(19(28)17(1 2)16(10-13)18(24)27)15-3- 7-25(8-4-15)14-1-5-20(22, 23)6-2-14/h9-10,14-15H,1- 8,11H2,(H2,24,27); ARYVAQSYRLZVQD-UHFFFAOYSA-N |
c1c(cc(c2c1CN(C2=O)C3CCN(CC3)C4CCC(CC4)( F)F)C(=O)N)F; NC(=O)c1cc(F)cc2CN(C3CCN(C C3)C4CCC(F)(F)CC4)C(=O)c12 |
2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide |
| 21928 | D7O | 1 | C16 H22 O5 | InChI=1S/C16H22O5/c1-9-6- 16(14(19)20-5)7-10(9)12(1 7)11(8-16)13(18)21-15(2,3 )4/h10-11H,1,6-8H2,2-5H3/ t10-,11+,16+/m1/s1; ILHZGEBKECHEND-GDLVEWKHSA-N |
CC(C)(C)OC(=O)[C@H]1C[C@]2(C[C@@H](C1=O) C(=C)C2)C(=O)OC; COC(=O)[C]12C[CH](C(=C) C1)C(=O)[CH](C2)C(=O)OC(C)(C)C; CC(C)(C) OC(=O)C1CC2(CC(C1=O)C(=C)C2)C(=O)OC; COC (=O)[C@]12C[C@H](C(=C)C1)C(=O)[C@H](C2)C (=O)OC(C)(C)C |
~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{S},5~{R})-6-methylidene-4-oxidanylidene-bicyclo[3.2.1]octane-1,3-dicarboxylate |
| 21929 | D7P | 4 | C15 H25 N7 O4 | InChI=1S/C15H25N7O4/c16-1 1(9-10-5-2-1-3-6-10)14(24 )20-12(13(17)23)7-4-8-19- 15(18)21-22(25)26/h1-3,5- 6,11-12,25-26H,4,7-9,16H2 ,(H2,17,23)(H,20,24)(H3,1 8,19,21)/t11-,12-/m1/s1; XHGCEQHFMHULSW-VXGBXAGGSA-N |
N[CH](Cc1ccccc1)C(=O)N[CH](CCCNC(=N)NN(O )O)C(N)=O; N[C@H](Cc1ccccc1)C(=O)N[C@H]( CCCNC(=N)NN(O)O)C(N)=O; O=C(N)C(NC(=O)C( N)Cc1ccccc1)CCCNC(=[N@H])NN(O)O; c1ccc(c c1)C[C@H](C(=O)N[C@H](CCCNC(=N)NN(O)O)C( =O)N)N; c1ccc(cc1)CC(C(=O)NC(CCCNC(=N)NN (O)O)C(=O)N)N |
D-PHENYLALANYL-N~5~-[(2,2-DIHYDROXYHYDRAZINO)(IMINO)METHYL]-D-ORNITHINAMIDE; D-PHENYLALANINE-D-NITROARGININE AMIDE |
| 21930 | D7Q | 1 | C21 H22 N2 O3 | InChI=1S/C21H22N2O3/c1-14 (24)23-19-9-5-4-8-18(19)2 2(13-20(23)15-10-11-15)12 -16-6-2-3-7-17(16)21(25)2 6/h2-9,15,20H,10-13H2,1H3 ,(H,25,26)/t20-/m1/s1; PPKDQAUERJXIAY-HXUWFJFHSA-N |
CC(=O)N1[CH](CN(Cc2ccccc2C(O)=O)c3ccccc1 3)C4CC4; CC(=O)N1[C@H](CN(Cc2ccccc2C(O)= O)c3ccccc13)C4CC4; CC(=O)N1c2ccccc2N(CC1 C3CC3)Cc4ccccc4C(=O)O; CC(=O)N1c2ccccc2N (C[C@@H]1C3CC3)Cc4ccccc4C(=O)O |
2-((4-acetyl-3-cyclopropyl-3,4-dihydroquinoxalin-1(2H)-yl)methyl)benzoic acid |
| 21931 | D7R | 1 | C20 H16 F2 N4 O4 S | InChI=1S/C20H16F2N4O4S/c1 -11-5-16(26-10-24-25-19(2 7)18(11)26)14-6-12(9-31(2 ,28)29)8-23-20(14)30-17-4 -3-13(21)7-15(17)22/h3-8, 10H,9H2,1-2H3,(H,25,27); ZZEZLTPORDOZNW-UHFFFAOYSA-N |
Cc1cc(n2C=NNC(=O)c12)c3cc(C[S](C)(=O)=O) cnc3Oc4ccc(F)cc4F; Cc1cc(n2c1C(=O)NN=C2) c3cc(cnc3Oc4ccc(cc4F)F)CS(=O)(=O)C |
6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethyl)pyridin-3-yl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one |
| 21932 | D7S ZINC000095920575 |
2 | C27 H42 O3 | InChI=1S/C27H42O3/c1-17(6 -5-7-18(2)25(29)30)22-10- 11-23-21-9-8-19-16-20(28) 12-14-26(19,3)24(21)13-15 -27(22,23)4/h9,17-19,22-2 4H,5-8,10-16H2,1-4H3,(H,2 9,30)/t17-,18+,19+,22-,23 +,24+,26+,27-/m1/s1; SQTAVUCHOVVOFD-OBRBSRNPSA-N |
CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2=CCC4C3( CCC(=O)C4)C)C; O=C(O)C(C)CCCC(C)C4C3(CCC 1C(=CCC2CC(=O)CCC12C)C3CC4)C; C[CH](CCC[ CH](C)C(O)=O)[CH]1CC[CH]2C3=CC[CH]4CC(=O )CC[C]4(C)[CH]3CC[C]12C; C[C@H](CCC[C@H] (C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3 C2=CC[C@@H]4[C@@]3(CCC(=O)C4)C)C; C[C@H] (CCC[C@H](C)C(O)=O)[C@H]1CC[C@H]2C3=CC[C @H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |
(5beta,14beta,17alpha,25S)-3-oxocholest-7-en-26-oic acid; (25S)-delta7-dafachronic acid |
| 21933 | D7T CHEMBL4214299 |
1 | C18 H20 N2 O | InChI=1S/C18H20N2O/c1-14- 6-5-7-16(12-14)13-19-10-1 1-20(15(2)21)18-9-4-3-8-1 7(18)19/h3-9,12H,10-11,13 H2,1-2H3; GJDUNGUDLCUYKF-UHFFFAOYSA-N |
CC(=O)N1CCN(Cc2cccc(C)c2)c3ccccc13; Cc1c ccc(c1)CN2CCN(c3c2cccc3)C(=O)C |
1-(4-(3-methylbenzyl)-3,4-dihydroquinoxalin-1(2H)-yl)ethanone |
| 21934 | D7U CHEMBL4543167 |
1 | C21 H17 F2 N3 O4 S | InChI=1S/C21H17F2N3O4S/c1 -12-7-17(26-6-5-24-20(27) 19(12)26)15-8-13(11-31(2, 28)29)10-25-21(15)30-18-4 -3-14(22)9-16(18)23/h3-10 H,11H2,1-2H3,(H,24,27); IBSPXLZTKJQZHV-UHFFFAOYSA-N |
Cc1cc(n2c1C(=O)NC=C2)c3cc(cnc3Oc4ccc(cc4 F)F)CS(=O)(=O)C; Cc1cc(n2C=CNC(=O)c12)c3 cc(C[S](C)(=O)=O)cnc3Oc4ccc(F)cc4F |
6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethyl)pyridin-3-yl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one |
| 21935 | D7V CHEMBL101740 DB14750 ZINC000000001148 |
1 | C19 H21 N O | InChI=1S/C19H21NO/c1-20(2 )13-7-11-17-16-9-4-3-8-15 (16)14-21-19-12-6-5-10-18 (17)19/h3-6,8-12H,7,13-14 H2,1-2H3/b17-11-; ODQWQRRAPPTVAG-BOPFTXTBSA-N |
CN(C)CCC=C1c2ccccc2COc3c1cccc3; O3c1cccc c1/C(c2c(cccc2)C3)=C\CCN(C)C; CN(C)CCC=C 1c2ccccc2COc3ccccc13; CN(C)CC\C=C1\c2ccc cc2COc3ccccc13; CN(C)CC/C=C\1/c2ccccc2CO c3c1cccc3 |
(3Z)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine |
| 21936 | D7W CHEMBL239800 DB12931 ZINC000000001436 |
1 | C11 H11 Cl N4 O2 | InChI=1S/C11H11ClN4O2/c1- 16-6-9(17)14-10(16)15-11( 18)13-8-4-2-3-7(12)5-8/h2 -5H,6H2,1H3,(H2,13,14,15, 17,18); DWPQODZAOSWNHB-UHFFFAOYSA-N |
CN1CC(=O)N=C1NC(=O)Nc2cccc(Cl)c2; CN1CC( =O)N=C1NC(=O)Nc2cccc(c2)Cl |
1-(3-chlorophenyl)-3-(3-methyl-5-oxidanylidene-4~{H}-imidazol-2-yl)urea |
| 21937 | D7X CHEMBL4461662 |
1 | C21 H19 N3 O4 S | InChI=1S/C21H19N3O4S/c1-1 4-12-18(24-11-10-22-21(25 )20(14)24)17-13-15(23-29( 2,26)27)8-9-19(17)28-16-6 -4-3-5-7-16/h3-13,23H,1-2 H3,(H,22,25); RZNRDMSSIKQWGN-UHFFFAOYSA-N |
Cc1cc(n2c1C(=O)NC=C2)c3cc(ccc3Oc4ccccc4) NS(=O)(=O)C; Cc1cc(n2C=CNC(=O)c12)c3cc(N [S](C)(=O)=O)ccc3Oc4ccccc4 |
N-[3-(8-methyl-1-oxidanylidene-2H-pyrrolo[1,2-a]pyrazin-6-yl)-4-phenoxy-phenyl]methanesulfonamide |
| 21938 | D7Y | 1 | C19 H32 N4 O3 S | InChI=1S/C19H32N4O3S/c1-1 4(2)23-16(17(24)22-12-15- 7-6-8-20-11-15)13-27-10-9 -21-18(25)26-19(3,4)5/h6- 8,11,14,16,23H,9-10,12-13 H2,1-5H3,(H,21,25)(H,22,2 4)/t16-/m0/s1; QNDVTMOTJOSTAW-INIZCTEOSA-N |
CC(C)NC(CSCCNC(=O)OC(C)(C)C)C(=O)NCc1ccc nc1; CC(C)(OC(=O)NCCSCC(C(=O)NCc1cccnc1) NC(C)C)C; CC(C)N[C@@H](CSCCNC(=O)OC(C)(C )C)C(=O)NCc1cccnc1; CC(C)N[CH](CSCCNC(=O )OC(C)(C)C)C(=O)NCc1cccnc1 |
tert-butyl (2-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate |
| 21939 | D7Z | 3 | C6 H12 Cl2 N2 Pt | InChI=1S/C6H12N2.2ClH.Pt/ c7-5-3-1-2-4-6(5)8;;;/h5- 8H,1-4H2;2*1H;/q-2;;;+4/p -2/t5-,6-;;;/m1.../s1; UUERTZXRKZEANK-SKSSAGQDSA-L |
C1CC[C@@H]2[C@@H](C1)N[Pt](N2)(Cl)Cl; Cl [Pt]1(Cl)N[CH]2CCCC[CH]2N1; C1CCC2C(C1)N [Pt](N2)(Cl)Cl; Cl[Pt]1(Cl)N[C@@H]2CCCC[ C@H]2N1 |
PtCl2(1(R),2(R)-DACH) |
| 21940 | D80 CHEMBL5430530 ZINC000038813693 |
4 | C14 H15 N3 O | InChI=1S/C14H15N3O/c1-2-3 -8-11-17-12-13(18-11)9-6- 4-5-7-10(9)16-14(12)15/h4 -7H,2-3,8H2,1H3,(H2,15,16 ); XGNXMXDDPAAWFU-UHFFFAOYSA-N |
n2c1ccccc1c3oc(nc3c2N)CCCC; CCCCc1oc2c3c cccc3nc(N)c2n1; CCCCc1nc2c(o1)c3ccccc3nc 2N |
2-butyl[1,3]oxazolo[4,5-c]quinolin-4-amine |
| 21941 | D81 | 1 | C29 H42 N4 O2 S | InChI=1S/C29H42N4O2S/c1-2 2(35-29(2,3)4)32-26(17-23 -11-6-5-7-12-23)20-36-21- 27(33-25-14-8-9-15-25)28( 34)31-19-24-13-10-16-30-1 8-24/h5-7,10-13,16,18,25- 27,32-33H,1,8-9,14-15,17, 19-21H2,2-4H3,(H,31,34)/t 26-,27-/m0/s1; XSOXMZJIQQXOTI-SVBPBHIXSA-N |
CC(C)(C)OC(=C)N[C@@H](Cc1ccccc1)CSC[C@@H ](C(=O)NCc2cccnc2)NC3CCCC3; CC(C)(C)OC(= C)N[CH](CSC[CH](NC1CCCC1)C(=O)NCc2cccnc2 )Cc3ccccc3; CC(C)(C)OC(=C)NC(Cc1ccccc1)C SCC(C(=O)NCc2cccnc2)NC3CCCC3; CC(C)(C)OC (=C)N[C@H](CSC[C@H](NC1CCCC1)C(=O)NCc2cc cnc2)Cc3ccccc3; C(C(=O)NCc1cccnc1)(CSCC( Cc2ccccc2)N\C(=C)OC(C)(C)C)NC3CCCC3 |
S-{(2S)-2-[(1-tert-butoxyethenyl)amino]-3-phenylpropyl}-N~2~-cyclopentyl-N-[(pyridin-3-yl)methyl]-L-cysteinamide |
| 21942 | D82 | 6 | C10 H17 N7 O3 | InChI=1S/C10H17N7O3/c11-7 -15-6-4(3-20-9(13)19)14-8 (12)17-2-1-5(18)10(6,17)1 6-7/h4-6,18H,1-3H2,(H2,12 ,14)(H2,13,19)(H3,11,15,1 6)/t4-,5-,6-,10+/m0/s1; NILHUXIFTLLDPJ-AVGUDYQDSA-N |
C1CN2C(=N)NC(C3C2(C1O)NC(=N)N3)COC(=O)N; NC(=O)OCC1NC(=N)N2CCC(O)C32NC(=N)NC13; [H]/N=C\1/N[C@H]2[C@@H](N/C(=N/[H])/N3[C @]2(N1)[C@H](CC3)O)COC(=O)N; NC(=O)OC[CH ]1NC(=N)N2CC[CH](O)[C]23NC(=N)N[CH]13; N C(=O)OC[C@@H]1NC(=N)N2CC[C@H](O)[C@@]23N C(=N)N[C@@H]13 |
beta-Saxitoxinol; [(2Z,3aS,4R,6Z,7S,10S,10aS)-10-hydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate |
| 21943 | D83 CHEMBL1765480 ZINC000071316227 |
0 | C22 H19 N5 | InChI=1S/C22H19N5/c23-21( 24)16-7-3-14(4-8-16)13-1- 5-15(6-2-13)19-11-17-9-10 -18(22(25)26)12-20(17)27- 19/h1-12,27H,(H3,23,24)(H 3,25,26); UCQUHTKKHKLNML-UHFFFAOYSA-N |
c1cc(ccc1c2ccc(cc2)C(=N)N)c3cc4ccc(cc4[n H]3)C(=N)N; [H]/N=C(/c1ccc(cc1)c2ccc(cc2 )c3cc4ccc(cc4[nH]3)/C(=N\[H])/N)\N; [N@H ]=C(N)c1ccc(cc1)c4ccc(c3cc2ccc(cc2n3)C(= [N@H])N)cc4; NC(=N)c1ccc(cc1)c2ccc(cc2)c 3[nH]c4cc(ccc4c3)C(N)=N |
2-(4'-carbamimidoylbiphenyl-4-yl)-1H-indole-6-carboximidamide |
| 21944 | D84 | 6 | C31 H26 F2 N4 O4 | InChI=1S/C31H26F2N4O4/c32 -31(33)41-27-8-2-1-5-22(2 7)18-37-26-15-20(21-11-13 -29(38)34-17-21)10-12-25( 26)35-28(37)19-40-24-7-3- 6-23(16-24)36-14-4-9-30(3 6)39/h1-3,5-8,10-13,15-17 ,31H,4,9,14,18-19H2,(H,34 ,38); DNTKSNFCNRDJAC-UHFFFAOYSA-N |
c1ccc(c(c1)Cn2c3cc(ccc3nc2COc4cccc(c4)N5 CCCC5=O)C6=CNC(=O)C=C6)OC(F)F; c1(cc(ccc 1)N2CCCC2=O)OCc5n(c4cc(C3=CNC(=O)C=C3)cc c4n5)Cc6c(cccc6)OC(F)F; FC(F)Oc1ccccc1Cn 2c(COc3cccc(c3)N4CCCC4=O)nc5ccc(cc25)C6= CNC(=O)C=C6 |
5-(1-{[2-(difluoromethoxy)phenyl]methyl}-2-{[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl}-1H-benzimidazol-6-yl)pyridin-2(1H)-one |
| 21945 | D85 | 1 | C18 H15 Cl2 N3 O4 S2 | InChI=1S/C18H15Cl2N3O4S2/ c19-12-3-1-11(2-4-12)16-1 7(20)28-18(22-16)23(10-9- 15(24)25)13-5-7-14(8-6-13 )29(21,26)27/h1-8H,9-10H2 ,(H,24,25)(H2,21,26,27); CCRRLYHDIDPHEH-UHFFFAOYSA-N |
N[S](=O)(=O)c1ccc(cc1)N(CCC(O)=O)c2sc(Cl )c(n2)c3ccc(Cl)cc3; c1cc(ccc1c2c(sc(n2)N (CCC(=O)O)c3ccc(cc3)S(=O)(=O)N)Cl)Cl |
3-[[5-chloranyl-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(4-sulfamoylphenyl)amino]propanoic acid |
| 21946 | D86 | 4 | C6 H14 N3 | InChI=1S/C6H13N3/c7-6(8)9 -4-2-1-3-5-9/h1-5H2,(H3,7 ,8)/p+1; QUUYRYYUKNNNNS-UHFFFAOYSA-O |
NC(=[NH2+])N1CCCCC1; C1CCN(CC1)C(=[NH2+] )N |
[azanyl(piperidin-1-yl)methylidene]azanium |
| 21947 | D87 CHEMBL2419475 ZINC000096283071 |
1 | C15 H16 N2 O | InChI=1S/C15H16N2O/c1-2-3 -6-10-9-12-11-7-4-5-8-13( 11)17-15(16)14(12)18-10/h 4-5,7-9H,2-3,6H2,1H3,(H2, 16,17); TVEPYAGOSGVFCI-UHFFFAOYSA-N |
CCCCc1oc2c(N)nc3ccccc3c2c1; CCCCc1cc2c3c cccc3nc(c2o1)N; n3c1ccccc1c2c(oc(c2)CCCC )c3N |
2-butylfuro[2,3-c]quinolin-4-amine |
| 21948 | D88 ZINC000098208784 |
0 | C26 H29 Cl2 N5 O3 | InChI=1S/C26H29Cl2N5O3/c1 -32-6-8-33(9-7-32)5-4-10- 36-23-14-21-19(13-22(23)3 4-2)26(17(15-29)16-30-21) 31-18-11-20(27)25(28)24(1 2-18)35-3/h11-14,16H,4-10 H2,1-3H3,(H,30,31); PQVSLWANEOVWPO-UHFFFAOYSA-N |
CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N) Nc4cc(c(c(c4)Cl)Cl)OC; Clc1cc(cc(OC)c1Cl )Nc4c(C#N)cnc3cc(OCCCN2CCN(CC2)C)c(OC)cc 34; COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c (OC)cc23)C#N)cc(Cl)c1Cl |
4-[(3,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile |
| 21949 | D89 | 1 | C22 H19 F2 N3 O4 S | InChI=1S/C22H19F2N3O4S/c1 -3-32(29,30)12-14-9-16(18 -8-13(2)20-21(28)25-6-7-2 7(18)20)22(26-11-14)31-19 -5-4-15(23)10-17(19)24/h4 -6,8-11H,3,7,12H2,1-2H3; HEFLLXAQDOXBPR-UHFFFAOYSA-N |
CC[S](=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(c1)c 3cc(C)c4n3CC=NC4=O; CCS(=O)(=O)Cc1cc(c(n c1)Oc2ccc(cc2F)F)c3cc(c4n3CC=NC4=O)C |
6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(ethylsulfonylmethyl)pyridin-3-yl]-8-methyl-4H-pyrrolo[1,2-a]pyrazin-1-one |
| 21950 | D8A ZINC000078931344 |
1 | C11 H21 N O2 | InChI=1S/C11H21NO2/c12-10 -8(6-9(13)11(10)14)7-4-2- 1-3-5-7/h7-11,13-14H,1-6, 12H2/t8-,9-,10-,11-/m1/s1; CZPCDIVNIKVJDW-GWOFURMSSA-N |
C1CCC(CC1)[C@H]2C[C@H]([C@H]([C@@H]2N)O) O; N[C@H]1[C@H](O)[C@H](O)C[C@@H]1C2CCCC C2; N[CH]1[CH](O)[CH](O)C[CH]1C2CCCCC2; C1CCC(CC1)C2CC(C(C2N)O)O; C2C(C1C(C(C(C1 )O)O)N)CCCC2 |
(1R,2S,3R,4R)-3-amino-4-cyclohexylcyclopentane-1,2-diol |
| 21951 | D8B CHEMBL332397 ZINC000013487233 |
1 | C15 H13 N O | InChI=1S/C15H13NO/c1-12-5 -3-7-14(16-12)10-9-13-6-4 -8-15(11-13)17-2/h3-8,11H ,1-2H3; STDHINPODVHROK-UHFFFAOYSA-N |
COc1cccc(c1)C#Cc2cccc(C)n2; Cc1cccc(n1)C #Cc2cccc(c2)OC |
2-[2-(3-methoxyphenyl)ethynyl]-6-methyl-pyridine |
| 21952 | D8C CHEMBL4546647 |
2 | C26 H29 Cl N4 O5 S | InChI=1S/C26H29ClN4O5S/c1 -16-23(30-12-10-29(2)11-1 3-30)7-5-19-18-8-9-31(15- 20(18)26(33)36-24(16)19)2 5(32)17-4-6-22(21(27)14-1 7)28-37(3,34)35/h4-7,14,2 8H,8-13,15H2,1-3H3; DHJUEJALVPLBJH-UHFFFAOYSA-N |
CN1CCN(CC1)c2ccc3C4=C(CN(CC4)C(=O)c5ccc( N[S](C)(=O)=O)c(Cl)c5)C(=O)Oc3c2C; Cc1c( ccc2c1OC(=O)C3=C2CCN(C3)C(=O)c4ccc(c(c4) Cl)NS(=O)(=O)C)N5CCN(CC5)C |
N-[2-chloranyl-4-[[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxidanylidene-2,4-dihydro-1H-chromeno[3,4-c]pyridin-3-yl]carbonyl]phenyl]methanesulfonamide |
| 21953 | D8D ZINC000078931370 |
1 | C14 H24 N2 O3 | InChI=1S/C14H24N2O3/c1-15 -13(17)12(10-6-3-2-4-7-10 )16-9-5-8-11(16)14(18)19/ h10-12H,2-9H2,1H3,(H,15,1 7)(H,18,19)/t11-,12+/m0/s 1; OCMCWMIWKWLBKH-NWDGAFQWSA-N |
CNC(=O)[C@@H](C1CCCCC1)N2CCC[C@H]2C(=O)O ; CNC(=O)[C@@H](C1CCCCC1)N2CCC[C@H]2C(O) =O; CNC(=O)[CH](C1CCCCC1)N2CCC[CH]2C(O)= O; CNC(=O)C(C1CCCCC1)N2CCCC2C(=O)O; C1C( CCCC1)C(N2C(CCC2)C(O)=O)C(=O)NC |
1-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-L-proline |
| 21954 | D8E | 1 | C26 H34 F N5 O6 | InChI=1S/C26H34FN5O6/c1-1 6-13-22(31-38-16)26(37)29 -20-5-3-4-12-32(2)23(34)1 1-10-19(15-33)28-25(36)21 (30-24(20)35)14-17-6-8-18 (27)9-7-17/h6-9,13,19-21, 33H,3-5,10-12,14-15H2,1-2 H3,(H,28,36)(H,29,37)(H,3 0,35)/t19-,20-,21-/m0/s1; NMKVYCKPYPCEGS-ACRUOGEOSA-N |
Cc1cc(no1)C(=O)NC2CCCCN(C(=O)CCC(NC(=O)C (NC2=O)Cc3ccc(cc3)F)CO)C; CN1CCCC[C@H](N C(=O)c2cc(C)on2)C(=O)N[C@@H](Cc3ccc(F)cc 3)C(=O)N[C@H](CO)CCC1=O; CN1CCCC[CH](NC( =O)c2cc(C)on2)C(=O)N[CH](Cc3ccc(F)cc3)C( =O)N[CH](CO)CCC1=O; Cc1cc(no1)C(=O)N[C@H ]2CCCCN(C(=O)CC[C@H](NC(=O)[C@@H](NC2=O) Cc3ccc(cc3)F)CO)C |
~{N}-[(2~{S},5~{S},14~{S})-2-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-9-methyl-3,8,15-tris(oxidanylidene)-1,4,9-triazacyclopentadec-14-yl]-5-methyl-1,2-oxazole-3-carboxamide; LIPID FRAGMENT |
| 21955 | D8F CHEMBL3272668 ZINC000002516161 |
24 | C12 H15 N O4 | InChI=1S/C12H15NO4/c1-2-3 -4-5-12(14)17-11-8-6-10(7 -9-11)13(15)16/h6-9H,2-5H 2,1H3; OLRXUEYZKCCEKK-UHFFFAOYSA-N |
CCCCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]; CCCCC C(=O)Oc1ccc(cc1)[N+]([O-])=O |
(4-nitrophenyl) hexanoate |
| 21956 | D8G CHEMBL1084625 DB07628 ZINC000001350599 |
4 | C17 H14 F N3 O S | InChI=1S/C17H14FN3OS/c1-1 0-7-14-16(23-10)12-8-19-2 1(17(22)15(12)20(14)2)9-1 1-5-3-4-6-13(11)18/h3-8H, 9H2,1-2H3; IEWYEWDDQWYJLU-UHFFFAOYSA-N |
Fc1ccccc1CN2N=Cc4c(C2=O)n(c3c4sc(c3)C)C; Cn1c2cc(C)sc2c3C=NN(Cc4ccccc4F)C(=O)c13 ; Cc1cc2c(s1)c3c(n2C)C(=O)N(N=C3)Cc4cccc c4F |
6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one |
| 21957 | D8H CHEMBL3819582 ZINC000584905524 |
1 | C17 H24 N4 O | InChI=1S/C17H24N4O/c1-13- 8-15(21-17(18)9-13)5-4-14 -10-16(12-19-11-14)20-6-3 -7-22-2/h8-12,20H,3-7H2,1 -2H3,(H2,18,21); DFYOVMPZILDHIP-UHFFFAOYSA-N |
Cc1cc(nc(c1)N)CCc2cc(cnc2)NCCCOC; COCCCN c1cncc(CCc2cc(C)cc(N)n2)c1 |
6-(2-(5-(3-methoxypropylamino)pyridin-3-yl)ethyl)-4-methylpyridin-2-amine |
| 21958 | D8I ZINC000083374113 |
1 | C10 H15 N O4 S | InChI=1S/C10H15NO4S/c1-15 -10-4-2-3-9(7-10)8-11-5-6 -16(12,13)14/h2-4,7,11H,5 -6,8H2,1H3,(H,12,13,14); VKBJFTQAAOJIEB-UHFFFAOYSA-N |
COc1cccc(c1)CNCCS(=O)(=O)O; COc1cccc(CNC C[S](O)(=O)=O)c1; O=S(=O)(O)CCNCc1cc(OC) ccc1 |
2-[(3-methoxybenzyl)amino]ethanesulfonic acid |
| 21959 | D8J ZINC000078931563 |
3 | C12 H15 F N2 O3 | InChI=1S/C12H15FN2O3/c13- 8-3-1-7(2-4-8)12(17)15-5- 10-11(16)9(14)6-18-10/h1- 4,9-11,16H,5-6,14H2,(H,15 ,17)/t9-,10-,11+/m1/s1; FDPRGBDPIJLPIW-MXWKQRLJSA-N |
N[CH]1CO[CH](CNC(=O)c2ccc(F)cc2)[CH]1O; N[C@@H]1CO[C@H](CNC(=O)c2ccc(F)cc2)[C@H] 1O; c1cc(F)ccc1C(=O)NCC2C(O)C(N)CO2; c1c c(ccc1C(=O)NC[C@@H]2[C@H]([C@@H](CO2)N)O )F; c1cc(ccc1C(=O)NCC2C(C(CO2)N)O)F |
2-amino-1,4-anhydro-2,5-dideoxy-5-[(4-fluorobenzene-1-carbonyl)amino]-D-arabinitol |
| 21960 | D8K | 1 | C27 H33 F N6 O7 | InChI=1S/C27H33FN6O7/c1-1 5-11-20(33-41-15)25(38)32 -21-13-29-27(40)22-3-2-10 -34(22)23(36)9-8-18(14-35 )30-24(37)19(31-26(21)39) 12-16-4-6-17(28)7-5-16/h4 -7,11,18-19,21-22,35H,2-3 ,8-10,12-14H2,1H3,(H,29,4 0)(H,30,37)(H,31,39)(H,32 ,38)/t18-,19-,21-,22+/m0/ s1; XGIISLQJIYRWPH-BLKABHOGSA-N |
Cc1onc(c1)C(=O)N[CH]2CNC(=O)[CH]3CCCN3C( =O)CC[CH](CO)NC(=O)[CH](Cc4ccc(F)cc4)NC2 =O; Cc1onc(c1)C(=O)N[C@H]2CNC(=O)[C@H]3C CCN3C(=O)CC[C@@H](CO)NC(=O)[C@H](Cc4ccc( F)cc4)NC2=O; Cc1cc(no1)C(=O)N[C@H]2CNC(= O)[C@H]3CCCN3C(=O)CC[C@H](NC(=O)[C@@H](N C2=O)Cc4ccc(cc4)F)CO; Cc1cc(no1)C(=O)NC2 CNC(=O)C3CCCN3C(=O)CCC(NC(=O)C(NC2=O)Cc4 ccc(cc4)F)CO |
~{N}-[(5~{S},8~{S},11~{S},15~{R})-8-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2,7,10,14-tetrakis(oxidanylidene)-1,6,9,13-tetrazabicyclo[13.3.0]octadecan-11-yl]-5-methyl-1,2-oxazole-3-carboxamide |
| 21961 | D8L | 1 | C12 H13 N O2 S | InChI=1S/C12H13NO2S/c1-16 -11(12(14)15)6-8-7-13-10- 5-3-2-4-9(8)10/h2-5,7,11, 13H,6H2,1H3,(H,14,15)/t11 -/m1/s1; ZGMAESWNIVTLJE-LLVKDONJSA-N |
CS[CH](Cc1c[nH]c2ccccc12)C(O)=O; CS[C@H] (Cc1c[nH]c2c1cccc2)C(=O)O; CS[C@H](Cc1c[ nH]c2ccccc12)C(O)=O; CSC(Cc1c[nH]c2c1ccc c2)C(=O)O |
(2R)-3-(1H-indol-3-yl)-2-methylsulfanyl-propanoic acid |
| 21962 | D8M ZINC000225394883 |
1 | C13 H19 N3 O4 | InChI=1S/C13H19N3O4/c14-6 -10-13(19)12(18)9(20-10)5 -11(17)16-7-8-3-1-2-4-15- 8/h1-4,9-10,12-13,18-19H, 5-7,14H2,(H,16,17)/t9-,10 +,12-,13+/m0/s1; BIGFPMOCLWRIMB-JULQROHOSA-N |
NC[CH]1O[CH](CC(=O)NCc2ccccn2)[CH](O)[CH ]1O; NC[C@H]1O[C@@H](CC(=O)NCc2ccccn2)[C @H](O)[C@@H]1O; c1ccnc(c1)CNC(=O)CC2C(C( C(O2)CN)O)O; c1ccnc(c1)CNC(=O)C[C@H]2[C@ @H]([C@@H]([C@H](O2)CN)O)O; OC2C(CC(=O)N Cc1ccccn1)OC(C2O)CN |
2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxytetrahydrofuran-2-yl]-N-(pyridin-2-ylmethyl)acetamide |
| 21963 | D8N | 0 | C11 H12 N2 O2 | InChI=1S/C11H12N2O2/c1-8( 14)13-10-4-2-9(3-5-10)11- 6-7-12-15-11/h2-5,7,11H,6 H2,1H3,(H,13,14)/t11-/m1/ s1; NXJZQAOQHFVDJW-LLVKDONJSA-N |
CC(=O)Nc1ccc(cc1)[CH]2CC=NO2; CC(=O)Nc1c cc(cc1)C2CC=NO2; CC(=O)Nc1ccc(cc1)[C@H]2 CC=NO2 |
~{N}-[4-[(5~{R})-4,5-dihydro-1,2-oxazol-5-yl]phenyl]ethanamide |
| 21964 | D8P ZINC000225395158 |
5 | C12 H19 N3 O | InChI=1S/C12H19N3O/c1-9-3 -4-10-7-13-6-5-11(8-16)15 (2)12(10)14-9/h3-4,11,13, 16H,5-8H2,1-2H3/t11-/m0/s 1; SQWOYWAMWYZLDY-NSHDSACASA-N |
CN1[CH](CO)CCNCc2ccc(C)nc12; CN1[C@H](CO )CCNCc2ccc(C)nc12; Cc1ccc2c(n1)N(C(CCNC2 )CO)C; c21CNCCC(N(c1nc(cc2)C)C)CO; Cc1cc c2c(n1)N([C@@H](CCNC2)CO)C |
[(2S)-1,9-dimethyl-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol |
| 21965 | D8Q | 2 | C9 H13 N3 O2 | InChI=1S/C9H13N3O2/c1-12- 6-7(2-3-8(12)13)9(14)11-5 -4-10/h2-3,6H,4-5,10H2,1H 3,(H,11,14); MBASUXNNJWJUFS-UHFFFAOYSA-N |
CN1C=C(C=CC1=O)C(=O)NCCN | ~{N}-(2-azanylethyl)-1-methyl-6-oxidanylidene-pyridine-3-carboxamide |
| 21966 | D8R | 0 | C9 H18 N2 O4 | InChI=1S/C9H18N2O4/c1-6(1 2)8(13)11-5-3-2-4-7(10)9( 14)15/h6-7,12H,2-5,10H2,1 H3,(H,11,13)(H,14,15)/t6- ,7+/m1/s1; TVFTZQHBUQYHFH-RQJHMYQMSA-N |
C[CH](O)C(=O)NCCCC[CH](N)C(O)=O; C[C@@H] (O)C(=O)NCCCC[C@H](N)C(O)=O; CC(C(=O)NCC CCC(C(=O)O)N)O; C[C@H](C(=O)NCCCC[C@@H]( C(=O)O)N)O |
(2~{S})-2-azanyl-6-[[(2~{R})-2-oxidanylpropanoyl]amino]hexanoic acid |
| 21967 | D8S ZINC000000068795 |
1 | C13 H8 O2 S | InChI=1S/C13H8O2S/c14-13( 15)11-7-9-6-5-8-3-1-2-4-1 0(8)12(9)16-11/h1-7H,(H,1 4,15); KRSFUJUZIQCOHU-UHFFFAOYSA-N |
c1ccc2c(c1)ccc3c2sc(c3)C(=O)O; OC(=O)c1s c2c(ccc3ccccc23)c1 |
benzo[g][1]benzothiole-2-carboxylic acid |
| 21968 | D8T ZINC000000895294 |
4 | C5 H10 O6 | InChI=1S/C5H10O6/c6-1-2(7 )3(8)4(9)5(10)11/h2-4,6-9 H,1H2,(H,10,11)/t2-,3-,4+ /m1/s1; QXKAIJAYHKCRRA-JJYYJPOSSA-N |
C(C(C(C(C(=O)O)O)O)O)O; OC[C@@H](O)[C@@H ](O)[C@H](O)C(O)=O; C([C@H]([C@H]([C@@H] (C(=O)O)O)O)O)O; OC[CH](O)[CH](O)[CH](O) C(O)=O; O=C(O)C(O)C(O)C(O)CO |
D-arabinonic acid |
| 21969 | D8U | 5 | D | InChI=1S/p+1/i/hD; GPRLSGONYQIRFK-DYCDLGHISA-N |
[2H+] | deuterium(1+) |
| 21970 | D8V ZINC000225471406 |
3 | C13 H19 N3 O S | InChI=1S/C13H19N3OS/c1-3- 8-16(2)9-12-15-11(10-18-1 2)13(17)4-6-14-7-5-13/h1, 10,14,17H,4-9H2,2H3; NZKQXJFLCYAWDP-UHFFFAOYSA-N |
CN(CC#C)Cc1nc(cs1)C2(CCNCC2)O; C(N(C)CC# C)c2nc(C1(CCNCC1)O)cs2; CN(CC#C)Cc1scc(n 1)C2(O)CCNCC2 |
4-(2-{[methyl(prop-2-yn-1-yl)amino]methyl}-1,3-thiazol-4-yl)piperidin-4-ol |
| 21971 | D8W CHEMBL73962 DB07050 ZINC000004194731 |
9 | C8 H8 N4 O4 S3 | InChI=1S/C8H8N4O4S3/c9-18 (13,14)8-11-10-7(17-8)12- 19(15,16)6-4-2-1-3-5-6/h1 -5H,(H,10,12)(H2,9,13,14); PWDGTQXZLNDOKS-UHFFFAOYSA-N |
N[S](=O)(=O)c1sc(N[S](=O)(=O)c2ccccc2)nn 1; O=S(=O)(c1nnc(s1)NS(=O)(=O)c2ccccc2)N ; c1ccc(cc1)S(=O)(=O)Nc2nnc(s2)S(=O)(=O) N |
5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide |
| 21972 | D8X ZINC000098208785 |
2 | C8 H17 O8 P | InChI=1S/C8H17O8P/c1-5(2) 3-6(9)8(11,12)7(10)4-16-1 7(13,14)15/h5,7,10-12H,3- 4H2,1-2H3,(H2,13,14,15)/t 7-/m0/s1; JMUSONIELWHGQU-ZETCQYMHSA-N |
CC(C)CC(=O)C(C(COP(=O)(O)O)O)(O)O; CC(C) CC(=O)C(O)(O)[CH](O)CO[P](O)(O)=O; O=P(O CC(O)C(O)(O)C(=O)CC(C)C)(O)O; CC(C)CC(=O )C(O)(O)[C@@H](O)CO[P](O)(O)=O; CC(C)CC( =O)C([C@H](COP(=O)(O)O)O)(O)O |
(2S)-2,3,3-trihydroxy-6-methyl-4-oxoheptyl dihydrogen phosphate |
| 21973 | D8Y CHEMBL575232 |
2 | C13 H13 Cl N2 | InChI=1S/C13H13ClN2/c14-1 2-5-1-3-10(9-12)6-7-11-4- 2-8-16-13(11)15/h1-5,8-9H ,6-7H2,(H2,15,16); XJCJGDOLNLEZIY-UHFFFAOYSA-N |
c1cc(cc(c1)Cl)CCc2cccnc2N; Nc1ncccc1CCc2 cccc(Cl)c2 |
3-[2-(3-chlorophenyl)ethyl]pyridin-2-amine |
| 21974 | D8Z CHEMBL566534 DB06697 ZINC000014263142 |
1 | C16 H26 O5 | InChI=1S/C16H26O5/c1-9-5- 6-12-10(2)13(17-4)18-14-1 6(12)11(9)7-8-15(3,19-14) 20-21-16/h9-14H,5-8H2,1-4 H3/t9-,10-,11+,12+,13+,14 -,15-,16-/m1/s1; SXYIRMFQILZOAM-HVNFFKDJSA-N |
CO[CH]1O[CH]2O[C]3(C)CC[CH]4[CH](C)CC[CH ]([CH]1C)[C]24OO3; C[C@@H]1CC[C@H]2[C@H] ([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO 4)C)OC)C; CC1CCC2C(C(OC3C24C1CCC(O3)(OO4 )C)OC)C; CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@ H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3 |
Artemether |
| 21975 | D90 CHEMBL1761615 ZINC000071329918 |
1 | C23 H20 Cl N5 O2 S | InChI=1S/C23H20ClN5O2S/c1 -29-9-8-18-20(12-29)32-23 (28-18)22(31)27-17-5-3-2- 4-16(17)26-21(30)19-11-13 -10-14(24)6-7-15(13)25-19 /h2-7,10-11,25H,8-9,12H2, 1H3,(H,26,30)(H,27,31); HLZHKMHNSZRIOD-UHFFFAOYSA-N |
CN1CCc2c(sc(n2)C(=O)Nc3ccccc3NC(=O)c4cc5 cc(ccc5[nH]4)Cl)C1; Clc1cc2cc(nc2cc1)C(= O)Nc3ccccc3NC(=O)c4nc5c(s4)CN(CC5)C; CN1 CCc2nc(sc2C1)C(=O)Nc3ccccc3NC(=O)c4[nH]c 5ccc(Cl)cc5c4; C[N@@]1CCc2c(sc(n2)C(=O)N c3ccccc3NC(=O)c4cc5cc(ccc5[nH]4)Cl)C1 |
N-(2-{[(5-chloro-1H-indol-2-yl)carbonyl]amino}phenyl)-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide |
| 21976 | D91 DB04673 ZINC000039691358 |
1 | C26 H27 Cl N6 O3 S | InChI=1S/C26H27ClN6O3S/c1 -17(2)11-22-16-32(37(35,3 6)24-13-19-12-21(27)3-4-2 3(19)31-24)9-10-33(22)26( 34)25-29-14-20(15-30-25)1 8-5-7-28-8-6-18/h3-8,12-1 5,17,22,31H,9-11,16H2,1-2 H3/t22-/m1/s1; JUUFKVAFKAKWRV-JOCHJYFZSA-N |
CC(C)CC1CN(CCN1C(=O)c2ncc(cn2)c3ccncc3)S (=O)(=O)c4cc5cc(ccc5[nH]4)Cl; CC(C)C[CH] 1CN(CCN1C(=O)c2ncc(cn2)c3ccncc3)[S](=O)( =O)c4[nH]c5ccc(Cl)cc5c4; O=S(=O)(c2cc1cc (Cl)ccc1n2)N5CCN(C(=O)c4ncc(c3ccncc3)cn4 )C(CC(C)C)C5; CC(C)C[C@@H]1C[N@](CCN1C(= O)c2ncc(cn2)c3ccncc3)S(=O)(=O)c4cc5cc(cc c5[nH]4)Cl; CC(C)C[C@@H]1CN(CCN1C(=O)c2n cc(cn2)c3ccncc3)[S](=O)(=O)c4[nH]c5ccc(C l)cc5c4 |
5-CHLORO-2-({3-ISOBUTYL-4-[(5-PYRIDIN-4-YLPYRIMIDIN-2-YL)CARBONYL]PIPERAZIN-1-YL}SULFONYL)-1H-INDOLE; 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE |
| 21977 | D92 CHEMBL245678 DB07629 ZINC000016051975 |
1 | C23 H26 Cl N5 O2 S | InChI=1S/C23H26ClN5O2S/c1 -29-9-8-18-20(12-29)32-23 (28-18)22(31)27-17-5-3-2- 4-16(17)26-21(30)19-11-13 -10-14(24)6-7-15(13)25-19 /h6-7,10-11,16-17,25H,2-5 ,8-9,12H2,1H3,(H,26,30)(H ,27,31)/t16-,17+/m0/s1; ARPFWVKYXJZULB-DLBZAZTESA-N |
CN1CCc2c(sc(n2)C(=O)NC3CCCCC3NC(=O)c4cc5 cc(ccc5[nH]4)Cl)C1; CN1CCc2nc(sc2C1)C(=O )N[CH]3CCCC[CH]3NC(=O)c4[nH]c5ccc(Cl)cc5 c4; Clc1cc2cc(nc2cc1)C(=O)NC5CCCCC5NC(=O )c3nc4c(s3)CN(CC4)C; C[N@@]1CCc2c(sc(n2) C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)c4cc5cc(cc c5[nH]4)Cl)C1; CN1CCc2nc(sc2C1)C(=O)N[C@ @H]3CCCC[C@@H]3NC(=O)c4[nH]c5ccc(Cl)cc5c 4 |
N-((1R,2S)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE; (-)-CIS-N1-[(5-CHLOROINDOL-2-YL)CARBONYL]-N2-[(5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONYL]-1,2-CYCLOHEXANEDIAMINE |
| 21978 | D93 CHEMBL391805 DB07630 ZINC000016051976 |
1 | C23 H26 Cl N5 O2 S | InChI=1S/C23H26ClN5O2S/c1 -29-9-8-18-20(12-29)32-23 (28-18)22(31)27-17-5-3-2- 4-16(17)26-21(30)19-11-13 -10-14(24)6-7-15(13)25-19 /h6-7,10-11,16-17,25H,2-5 ,8-9,12H2,1H3,(H,26,30)(H ,27,31)/t16-,17-/m1/s1; ARPFWVKYXJZULB-IAGOWNOFSA-N |
CN1CCc2c(sc(n2)C(=O)NC3CCCCC3NC(=O)c4cc5 cc(ccc5[nH]4)Cl)C1; CN1CCc2nc(sc2C1)C(=O )N[CH]3CCCC[CH]3NC(=O)c4[nH]c5ccc(Cl)cc5 c4; Clc1cc2cc(nc2cc1)C(=O)NC5CCCCC5NC(=O )c3nc4c(s3)CN(CC4)C; CN1CCc2nc(sc2C1)C(= O)N[C@@H]3CCCC[C@H]3NC(=O)c4[nH]c5ccc(Cl )cc5c4; C[N@@]1CCc2c(sc(n2)C(=O)N[C@@H]3 CCCC[C@H]3NC(=O)c4cc5cc(ccc5[nH]4)Cl)C1 |
N-((1R,2R)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE; TRANS-N1-[(5-CHLOROINDOL-2-YL)CARBONYL]-N2-[(5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONYL]-1,2-CYCLOHEXANEDIAMINE |
| 21979 | D94 CHEMBL249295 |
1 | C30 H31 N7 | InChI=1S/C30H31N7/c1-35-1 3-15-36(16-14-35)24-17-23 (18-24)30-34-27(28-29(31) 32-11-12-37(28)30)22-8-7- 21-9-10-25(33-26(21)19-22 )20-5-3-2-4-6-20/h2-12,19 ,23-24H,13-18H2,1H3,(H2,3 1,32)/t23-,24+; PDJARQSWGDDFHH-PSWAGMNNSA-N |
CN1CCN(CC1)[C@H]2C[C@H](C2)c3nc(c4ccc5cc c(nc5c4)c6ccccc6)c7n3ccnc7N; CN1CCN(CC1) [CH]2C[CH](C2)c3nc(c4ccc5ccc(nc5c4)c6ccc cc6)c7n3ccnc7N; CN1CCN(CC1)C2CC(C2)c3nc( c4n3ccnc4N)c5ccc6ccc(nc6c5)c7ccccc7; n2c 1cc(ccc1ccc2c3ccccc3)c5nc(n4ccnc(N)c45)C 7CC(N6CCN(CC6)C)C7 |
3-[cis-3-(4-methylpiperazin-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine |
| 21980 | D95 CHEMBL361497 DB09274 ZINC000014096305 |
2 | C19 H28 O8 | InChI=1S/C19H28O8/c1-10-4 -5-13-11(2)16(23-15(22)7- 6-14(20)21)24-17-19(13)12 (10)8-9-18(3,25-17)26-27- 19/h10-13,16-17H,4-9H2,1- 3H3,(H,20,21)/t10-,11-,12 +,13+,16-,17-,18-,19-/m1/ s1; FIHJKUPKCHIPAT-AHIGJZGOSA-N |
C[C@@H]1CC[C@H]2[C@H]([C@@H](O[C@H]3[C@@ ]24[C@H]1CC[C@](O3)(OO4)C)OC(=O)CCC(=O)O )C; C[CH]1CC[CH]2[CH](C)[CH](O[CH]3O[C]4 (C)CC[CH]1[C]23OO4)OC(=O)CCC(O)=O; CC1CC C2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O )O)C; C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O[ C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4)OC(= O)CCC(O)=O |
Artesunate |
| 21981 | D96 | 9 | C19 H19 N5 O6 | InChI=1S/C19H19N5O6/c20-1 9-23-15-14(17(28)24-19)11 (8-21-15)7-9-1-3-10(4-2-9 )16(27)22-12(18(29)30)5-6 -13(25)26/h1-4,8,12H,5-7H 2,(H,22,27)(H,25,26)(H,29 ,30)(H4,20,21,23,24,28)/t 12-/m1/s1; VDHBMZRBPMTLGE-GFCCVEGCSA-N |
NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)N[CH](CCC( O)=O)C(O)=O)c2C(=O)N1; N=2c1ncc(c1C(NC=2 N)=O)Cc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O; c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O )NC(CCC(=O)O)C(=O)O; NC1=Nc2[nH]cc(Cc3cc c(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)c2C(=O )N1; c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N) C(=O)N[C@H](CCC(=O)O)C(=O)O |
N-{4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}-D-glutamic acid |
| 21982 | D97 ZINC000012483987 |
2 | C20 H25 N3 O4 | InChI=1S/C20H25N3O4/c24-1 9-17(22-11-13-9-14-3-1-2- 4-15(14)21-10-13)16-12-26 -20(27-16)18(19)23-5-7-25 -8-6-23/h1-4,9-10,16-20,2 2,24H,5-8,11-12H2/t16-,17 -,18-,19+,20-/m1/s1; BOMGHVJKULNWEW-LTFPLMDUSA-N |
c1ccc2c(c1)cc(cn2)CN[C@@H]3[C@H]4CO[C@H] (O4)[C@@H]([C@H]3O)N5CCOCC5; O[CH]1[CH]( NCc2cnc3ccccc3c2)[CH]4CO[CH](O4)[CH]1N5C COCC5; c1ccc2c(c1)cc(cn2)CNC3C4COC(O4)C( C3O)N5CCOCC5; O[C@H]1[C@H](NCc2cnc3ccccc 3c2)[C@H]4CO[C@H](O4)[C@@H]1N5CCOCC5; O5 CCN(C3C4OCC(C(NCc1cc2c(nc1)cccc2)C3O)O4) CC5 |
(1S,2S,3S,4R,5R)-4-(morpholin-4-yl)-2-[(quinolin-3-ylmethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol |
| 21983 | D98 ZINC000095920751 |
0 | C21 H18 N6 O | InChI=1S/C21H18N6O/c22-19 (23)13-6-8-16-17(9-13)27- 21(26-16)12-3-1-11(2-4-12 )15-7-5-14(20(24)25)10-18 (15)28/h1-10,28H,(H3,22,2 3)(H3,24,25)(H,26,27); VYJOWVQQJBILOA-UHFFFAOYSA-N |
NC(=N)c1ccc(c(O)c1)c2ccc(cc2)c3[nH]c4ccc (cc4n3)C(N)=N; c1cc(ccc1c2ccc(cc2O)C(=N) N)c3[nH]c4ccc(cc4n3)C(=N)N; n2c1cc(ccc1n c2c4ccc(c3ccc(C(=[N@H])N)cc3O)cc4)C(=[N@ H])N; [H]/N=C(/c1ccc2c(c1)nc([nH]2)c3ccc (cc3)c4ccc(cc4O)/C(=N/[H])/N)\N |
2-(4'-CARBAMIMIDOYL-2'-HYDROXYBIPHENYL-4-YL)-1H-BENZIMIDAZOLE-5-CARBOXIMIDAMIDE |
| 21984 | D99 ZINC000066079324 |
1 | C28 H34 Cl2 N2 O5 | InChI=1S/C28H34Cl2N2O5/c1 -28(2,3)17-32(25(34)13-12 -24(33)31-14-6-7-18(16-31 )27(36)37)23-11-10-19(29) 15-21(23)26(35)20-8-4-5-9 -22(20)30/h4-5,8-11,15,18 ,26,35H,6-7,12-14,16-17H2 ,1-3H3,(H,36,37)/t18-,26- /m1/s1; SGSZXPGOMQXFLD-WXTAPIANSA-N |
CC(C)(C)CN(c1ccc(cc1C(c2ccccc2Cl)O)Cl)C( =O)CCC(=O)N3CCCC(C3)C(=O)O; CC(C)(C)CN(C (=O)CCC(=O)N1CCC[C@H](C1)C(O)=O)c2ccc(Cl )cc2[C@H](O)c3ccccc3Cl; CC(C)(C)CN(c1ccc (cc1[C@@H](c2ccccc2Cl)O)Cl)C(=O)CCC(=O)N 3CCC[C@H](C3)C(=O)O; CC(C)(C)CN(C(=O)CCC (=O)N1CCC[CH](C1)C(O)=O)c2ccc(Cl)cc2[CH] (O)c3ccccc3Cl; O=C(N1CCCC(C(=O)O)C1)CCC( =O)N(c2ccc(Cl)cc2C(O)c3ccccc3Cl)CC(C)(C) C |
(3R)-1-{4-[{4-chloro-2-[(S)-(2-chlorophenyl)(hydroxy)methyl]phenyl}(2,2-dimethylpropyl)amino]-4-oxobutanoyl}piperidine-3-carboxylic acid |
| 21985 | D9A ZINC000098208786 |
1 | C28 H33 Cl N2 O9 | InChI=1S/C28H33ClN2O9/c1- 28(2,3)14-31-19-10-9-15(2 9)11-17(19)24(16-7-6-8-20 (38-4)25(16)39-5)40-21(26 (31)35)13-22(32)30-18(27( 36)37)12-23(33)34/h6-11,1 8,21,24H,12-14H2,1-5H3,(H ,30,32)(H,33,34)(H,36,37) /t18-,21+,24+/m0/s1; RKWDCULOIHHIST-SNYIIPAISA-N |
COc1cccc([CH]2O[CH](CC(=O)N[CH](CC(O)=O) C(O)=O)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc23)c1 OC; CC(C)(C)CN1c2ccc(cc2[C@H](O[C@@H](C1 =O)CC(=O)N[C@@H](CC(=O)O)C(=O)O)c3cccc(c 3OC)OC)Cl; O=C(O)C(NC(=O)CC2OC(c1c(ccc(C l)c1)N(C2=O)CC(C)(C)C)c3cccc(OC)c3OC)CC( =O)O; COc1cccc([C@H]2O[C@H](CC(=O)N[C@@H ](CC(O)=O)C(O)=O)C(=O)N(CC(C)(C)C)c3ccc( Cl)cc23)c1OC; CC(C)(C)CN1c2ccc(cc2C(OC(C 1=O)CC(=O)NC(CC(=O)O)C(=O)O)c3cccc(c3OC) OC)Cl |
N-{[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-L-aspartic acid |
| 21986 | D9B | 1 | C18 H20 N4 O4 | InChI=1S/C18H20N4O4/c1-20 (2)8-9-22-14-10-13(5-6-15 (14)26-18(22)25)19-17(24) 12-4-7-16(23)21(3)11-12/h 4-7,10-11H,8-9H2,1-3H3,(H ,19,24); RMQWPQCQFPMELT-UHFFFAOYSA-N |
CN(C)CCN1C(=O)Oc2ccc(NC(=O)C3=CN(C)C(=O) C=C3)cc12; CN1C=C(C=CC1=O)C(=O)Nc2ccc3c( c2)N(C(=O)O3)CCN(C)C |
~{N}-[3-[2-(dimethylamino)ethyl]-2-oxidanylidene-1,3-benzoxazol-5-yl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide |
| 21987 | D9C | 1 | C20 H19 N O5 | InChI=1S/C20H19NO5/c1-5-2 5-19-15(24-4)8-6-11-10-13 -16-12(20(22)21(13)2)7-9- 14(23-3)18(16)26-17(11)19 /h6-10H,5H2,1-4H3; GXNVVSKRYGROPO-UHFFFAOYSA-N |
CCOc1c(OC)ccc2C=C3N(C)C(=O)c4ccc(OC)c(Oc 12)c34; CCOc1c(ccc2c1Oc3c(ccc4c3C(=C2)N( C4=O)C)OC)OC |
4-ethoxy-5,16-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one |
| 21988 | D9D | 2 | C16 H24 N2 O6 | InChI=1S/C16H24N2O6/c19-8 -11-2-1-10(23-11)7-17-13- 12-9-22-16(24-12)14(15(13 )20)18-3-5-21-6-4-18/h1-2 ,12-17,19-20H,3-9H2/t12-, 13-,14-,15+,16-/m1/s1; QPKSUNGYGHKTGL-DGXTUMSLSA-N |
c1cc(oc1CN[C@@H]2[C@H]3CO[C@H](O3)[C@@H] ([C@H]2O)N4CCOCC4)CO; OCc1oc(CN[CH]2[CH] 3CO[CH](O3)[CH]([CH]2O)N4CCOCC4)cc1; OC2 C(C3COC(C2N1CCOCC1)O3)NCc4oc(CO)cc4; c1c c(oc1CNC2C3COC(O3)C(C2O)N4CCOCC4)CO; OCc 1oc(CN[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@ H]2O)N4CCOCC4)cc1 |
(1S,2S,3S,4R,5R)-2-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-4-(morpholin-4-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol |
| 21989 | D9F | 2 | C24 H34 O5 | InChI=1S/C24H34O5/c1-20-1 3-7-3-2-4-8-16-22(26)19-2 3(27)17-11-5-9-14-21(25)1 5-10-6-12-18-24(28)29-20/ h2,4-6,8-12,14,16,18,20-2 3,25-27H,3,7,13,15,17,19H 2,1H3/b4-2+,10-6+,11-5+,1 4-9+,16-8-,18-12-/t20-,21 -,22+,23+/m1/s1; XXDIJWSZFWZBRM-LZAGWGSOSA-N |
C[C@@H]1CCC/C=C/C=C\[C@@H](C[C@H](C/C=C/ C=C/[C@H](C/C=C/C=C\C(=O)O1)O)O)O; CC1CC CC=CC=CC(CC(CC=CC=CC(CC=CC=CC(=O)O1)O)O) O; C[CH]1CCCC=CC=C[CH](O)C[CH](O)CC=CC=C [CH](O)CC=CC=CC(=O)O1; C[C@@H]1CCC\C=C\C =C/[C@H](O)C[C@@H](O)C\C=C\C=C\[C@@H](O) C\C=C\C=C/C(=O)O1 |
(3~{Z},5~{E},8~{S},9~{E},11~{E},14~{S},16~{R},17~{Z},19~{E},24~{R})-24-methyl-8,14,16-tris(oxidanyl)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one |
| 21990 | D9G CHEMBL1232088 DB07631 |
3 | C16 H33 N O2 | InChI=1S/C16H33NO2/c1-4-5 -6-7-8-9-10-11-12-13-14-1 7(2,3)15-16(18)19/h4-15H2 ,1-3H3; DVEKCXOJTLDBFE-UHFFFAOYSA-N |
CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-]; CCCCCC CCCCCC[N+](C)(C)CC([O-])=O; [O-]C(=O)C[N +](CCCCCCCCCCCC)(C)C |
N-DODECYL-N,N-DIMETHYLGLYCINATE |
| 21991 | D9H CHEMBL1738787 ZINC000066165956 |
1 | C11 H13 Cl N6 O3 S | InChI=1S/C11H13ClN6O3S/c1 2-9-16-10(14-5-6-19)18-11 (17-9)15-7-1-3-8(4-2-7)22 (13,20)21/h1-4,19H,5-6H2, (H2,13,20,21)(H2,14,15,16 ,17,18); QZIFPRRIFLBFHT-UHFFFAOYSA-N |
N[S](=O)(=O)c1ccc(Nc2nc(Cl)nc(NCCO)n2)cc 1; Clc1nc(nc(n1)NCCO)Nc2ccc(cc2)S(=O)(=O )N; c1cc(ccc1Nc2nc(nc(n2)Cl)NCCO)S(=O)(= O)N |
4-({4-chloro-6-[(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonamide |
| 21992 | D9I | 1 | C16 H19 N3 O6 S2 | InChI=1S/C16H19N3O6S2/c1- 3-25-15(22)14-10(2)18-16( 26-14)19(9-8-13(20)21)11- 4-6-12(7-5-11)27(17,23)24 /h4-7H,3,8-9H2,1-2H3,(H,2 0,21)(H2,17,23,24); OEIHDHZLMSNYJC-UHFFFAOYSA-N |
CCOC(=O)c1c(nc(s1)N(CCC(=O)O)c2ccc(cc2)S (=O)(=O)N)C; CCOC(=O)c1sc(nc1C)N(CCC(O)= O)c2ccc(cc2)[S](N)(=O)=O |
3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)-(4-sulfamoylphenyl)amino]propanoic acid |
| 21993 | D9J CHEMBL5206873 |
1 | C24 H19 Cl2 F5 N6 O4 | InChI=1S/C24H19Cl2F5N6O4/ c1-9-32-23(37(34-9)16-6-1 1(25)2-3-12(16)24(29,30)3 1)22-21(40)19(20(39)17(8- 38)41-22)36-7-15(33-35-36 )10-4-13(27)18(26)14(28)5 -10/h2-7,17,19-22,38-40H, 8H2,1H3/t17-,19+,20+,21-, 22-/m1/s1; OBZWBMTWYDLHBX-WHCFWRGISA-N |
Cc1nc(n(n1)c2cc(ccc2C(F)(F)F)Cl)[C@H]3[C @@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4) c5cc(c(c(c5)F)Cl)F)O; Cc1nn(c(n1)[CH]2O[ CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cc( F)c(Cl)c(F)c4)c5cc(Cl)ccc5C(F)(F)F; Cc1n c(n(n1)c2cc(ccc2C(F)(F)F)Cl)C3C(C(C(C(O3 )CO)O)n4cc(nn4)c5cc(c(c(c5)F)Cl)F)O; Cc1 nn(c(n1)[C@@H]2O[C@H](CO)[C@H](O)[C@@H]( [C@H]2O)n3cc(nn3)c4cc(F)c(Cl)c(F)c4)c5cc (Cl)ccc5C(F)(F)F |
(2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[2-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol |
| 21994 | D9K | 1 | C11 H16 N2 O2 S | InChI=1S/C11H16N2O2S/c1-9 -11(5-2-6-12-9)13-10-4-3- 7-16(14,15)8-10/h2,5-6,10 ,13H,3-4,7-8H2,1H3/t10-/m 0/s1; UTGFIRRMSACIPX-JTQLQIEISA-N |
Cc1ncccc1N[CH]2CCC[S](=O)(=O)C2; Cc1nccc c1N[C@H]2CCC[S](=O)(=O)C2; Cc1c(cccn1)N[ C@H]2CCCS(=O)(=O)C2; Cc1c(cccn1)NC2CCCS( =O)(=O)C2 |
~{N}-[(3~{S})-1,1-bis(oxidanylidene)thian-3-yl]-2-methyl-pyridin-3-amine |
| 21995 | D9L ZINC000238090431 |
1 | C8 H13 N O4 S | InChI=1S/C8H13NO4S/c1-6(1 0)9-4-5-14-8(13)3-2-7(11) 12/h2-5H2,1H3,(H,9,10)(H, 11,12); CFWQREQCJRMMCP-UHFFFAOYSA-N |
CC(=O)NCCSC(=O)CCC(O)=O; CC(=O)NCCSC(=O) CCC(=O)O |
4-(2-acetamidoethylsulfanyl)-4-oxidanylidene-butanoic acid |
| 21996 | D9M ZINC000012484038 |
1 | C16 H23 N3 O4 | InChI=1S/C16H23N3O4/c20-1 5-13(18-9-11-1-3-17-4-2-1 1)12-10-22-16(23-12)14(15 )19-5-7-21-8-6-19/h1-4,12 -16,18,20H,5-10H2/t12-,13 -,14-,15+,16-/m1/s1; RCXMXLJCXLGFHQ-DGXTUMSLSA-N |
c1cnccc1CN[C@@H]2[C@H]3CO[C@H](O3)[C@@H] ([C@H]2O)N4CCOCC4; O[C@H]1[C@H](NCc2ccnc c2)[C@H]3CO[C@H](O3)[C@@H]1N4CCOCC4; O[C H]1[CH](NCc2ccncc2)[CH]3CO[CH](O3)[CH]1N 4CCOCC4; O1CCN(CC1)C3C4OCC(C(NCc2ccncc2) C3O)O4; c1cnccc1CNC2C3COC(O3)C(C2O)N4CCO CC4 |
(1S,2S,3S,4R,5R)-4-(morpholin-4-yl)-2-[(pyridin-4-ylmethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol |
| 21997 | D9N CHEMBL4168454 |
2 | C28 H26 N2 O6 S2 | InChI=1S/C28H26N2O6S2/c1- 3-38(33,34)23-12-8-19(9-1 3-23)15-25(31)30-26-16-22 (18-37-26)24-5-4-14-29-27 (24)36-17-20-6-10-21(11-7 -20)28(32)35-2/h4-14,16,1 8H,3,15,17H2,1-2H3,(H,30, 31); QOZJVJXEWQEQGR-UHFFFAOYSA-N |
CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3c ccnc3OCc4ccc(cc4)C(=O)OC; CC[S](=O)(=O)c 1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4ccc(cc4 )C(=O)OC)cc1 |
methyl 4-[[3-[5-[2-(4-ethylsulfonylphenyl)ethanoylamino]thiophen-3-yl]pyridin-2-yl]oxymethyl]benzoate |
| 21998 | D9O | 1 | C28 H38 O8 | InChI=1S/C28H38O8/c1-22-1 3-7-3-2-4-8-14-23(29)21-2 4(30)15-9-5-10-16-25(36-2 8(34)20-19-26(31)32)17-11 -6-12-18-27(33)35-22/h2,4 -6,8-12,14,16,18,22-25,29 -30H,3,7,13,15,17,19-21H2 ,1H3,(H,31,32)/b4-2+,9-5+ ,11-6-,14-8-,16-10+,18-12 +/t22-,23+,24+,25-/m1/s1; QPJULYYJHQTWML-RJAZCIHLSA-N |
CC1CCCC=CC=CC(CC(CC=CC=CC(CC=CC=CC(=O)O1 )OC(=O)CCC(=O)O)O)O; C[C@@H]1CCC/C=C/C=C \[C@@H](C[C@H](C/C=C/C=C/[C@H](C/C=C\C=C \C(=O)O1)OC(=O)CCC(=O)O)O)O; C[C@@H]1CCC \C=C\C=C/[C@H](O)C[C@@H](O)C\C=C\C=C\[C@ H](C/C=C\C=C\C(=O)O1)OC(=O)CCC(O)=O; C[C H]1CCCC=CC=C[CH](O)C[CH](O)CC=CC=C[CH](C C=CC=CC(=O)O1)OC(=O)CCC(O)=O |
4-[[(3~{E},5~{Z},8~{S},9~{E},11~{E},14~{S},16~{R},17~{Z},19~{E},24~{R})-24-methyl-14,16-bis(oxidanyl)-2-oxidanylidene-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy]-4-oxidanylidene-butanoic acid |
| 21999 | D9P ZINC000584905528 |
4 | C26 H26 N2 O2 | InChI=1S/C26H26N2O2/c1-16 -22(28-26(30)27-16)8-3-2- 4-9-23(29)20-14-12-19-11- 10-17-6-5-7-18-13-15-21(2 0)25(19)24(17)18/h5-7,10- 16,22H,2-4,8-9H2,1H3,(H2, 27,28,30)/t16-,22+/m0/s1; GEJQOLRONNVYHQ-KSFYIVLOSA-N |
C[CH]1NC(=O)N[CH]1CCCCCC(=O)c2ccc3ccc4cc cc5ccc2c3c45; C[C@@H]1NC(=O)N[C@@H]1CCCC CC(=O)c2ccc3ccc4cccc5ccc2c3c45; CC1C(NC( =O)N1)CCCCCC(=O)c2ccc3ccc4cccc5c4c3c2cc5 ; C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)c2ccc3 ccc4cccc5c4c3c2cc5; O=C(c1ccc4c2c1ccc3c2 c(ccc3)cc4)CCCCCC5NC(NC5C)=O |
1-desthiobiotinylpyrene |
| 22000 | D9Q | 2 | C13 H19 N3 O2 | InChI=1S/C13H19N3O2/c1-15 -10-11(4-5-12(15)17)13(18 )14-6-9-16-7-2-3-8-16/h4- 5,10H,2-3,6-9H2,1H3,(H,14 ,18); BHVHUAARAHRDNS-UHFFFAOYSA-N |
CN1C=C(C=CC1=O)C(=O)NCCN2CCCC2 | 1-methyl-6-oxidanylidene-~{N}-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide |