Search Ligand
Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 13801 |  A1B9G CHEMBL5598806 |
2 | C17 H15 Cl N4 O2 | InChI=1S/C17H15ClN4O2/c18 -11-6-13(14-9-20-22-15(14 )7-11)17(23)21-12-1-2-16- 10(5-12)8-19-3-4-24-16/h1 -2,5-7,9,19H,3-4,8H2,(H,2 0,22)(H,21,23); NDKXPXSHGRTVLE-UHFFFAOYSA-N |
Clc1cc2[nH]ncc2c(c1)C(=O)Nc3ccc4OCCNCc4c 3; c1cc2c(cc1NC(=O)c3cc(cc4c3cn[nH]4)Cl) CNCCO2; Clc1cc(c2cn[NH]c2c1)C(=O)Nc1ccc2 OCCNCc2c1 |
6-chloro-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-1H-indazole-4-carboxamide |
| 13802 |  A1B9H |
10 | C19 H17 F N2 O3 | InChI=1S/C19H17FN2O3/c1-1 2-3-8-16(9-13(12)2)24-11- 18(23)21-19-10-17(22-25-1 9)14-4-6-15(20)7-5-14/h3- 10H,11H2,1-2H3,(H,21,23); MVPTZZZADWKBAN-UHFFFAOYSA-N |
Cc1cc(ccc1C)OCC(=O)Nc1cc(no1)c1ccc(F)cc1 ; Cc1ccc(cc1C)OCC(=O)Nc2cc(no2)c3ccc(cc3 )F; Cc1ccc(OCC(=O)Nc2onc(c2)c3ccc(F)cc3) cc1C |
2-(3,4-dimethylphenoxy)-N-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]acetamide |
| 13803 |  A1B9I CHEMBL5604703 |
2 | C17 H15 Cl N4 O | InChI=1S/C17H15ClN4O/c1-9 -20-15-6-12(18)5-14(16(15 )21-9)17(23)22-13-3-2-10- 7-19-8-11(10)4-13/h2-6,19 H,7-8H2,1H3,(H,20,21)(H,2 2,23); UDLJCSBFJHWTRB-UHFFFAOYSA-N |
Cc1[nH]c2c(cc(cc2n1)Cl)C(=O)Nc3ccc4c(c3) CNC4; Clc1cc(c2[NH]c(C)nc2c1)C(=O)Nc1ccc 2CNCc2c1; Cc1[nH]c2c(cc(Cl)cc2C(=O)Nc3cc c4CNCc4c3)n1 |
5-chloro-N-(2,3-dihydro-1H-isoindol-5-yl)-2-methyl-1H-1,3-benzimidazole-7-carboxamide |
| 13804 |  A1B9J CHEMBL5605549 |
2 | C16 H14 N4 O2 | InChI=1S/C16H14N4O2/c21-1 5(12-2-1-3-13-14(12)20-16 (22)19-13)18-11-5-4-9-7-1 7-8-10(9)6-11/h1-6,17H,7- 8H2,(H,18,21)(H2,19,20,22 ); HEIBORWUUKURSH-UHFFFAOYSA-N |
O=C1Nc2cccc(C(=O)Nc3ccc4CNCc4c3)c2N1; c1 cc(c2c(c1)NC(=O)N2)C(=O)Nc3ccc4c(c3)CNC4 ; O=C1Nc2cccc(c2N1)C(=O)Nc1ccc2CNCc2c1 |
N-(2,3-dihydro-1H-isoindol-5-yl)-2-oxo-2,3-dihydro-1H-1,3-benzimidazole-4-carboxamide |
| 13805 |  A1B9K CHEMBL5605739 |
1 | C21 H24 Cl N5 O | InChI=1S/C21H24ClN5O/c1-1 2(2)8-24-21(28)20(17-6-15 (22)7-19-18(17)11-25-27-1 9)26-16-4-3-13-9-23-10-14 (13)5-16/h3-7,11-12,20,23 ,26H,8-10H2,1-2H3,(H,24,2 8)(H,25,27)/t20-/m1/s1; ZYGZLVGHOHVLIF-HXUWFJFHSA-N |
CC(C)CNC(=O)C(c1cc(cc2c1cn[nH]2)Cl)Nc3cc c4c(c3)CNC4; CC(C)CNC(=O)C(Nc1cc2CNCc2cc 1)c1cc(Cl)cc2[NH]ncc12; CC(C)CNC(=O)[C@H ](Nc1ccc2CNCc2c1)c3cc(Cl)cc4[nH]ncc34; C C(C)CNC(=O)[C@@H](c1cc(cc2c1cn[nH]2)Cl)N c3ccc4c(c3)CNC4; CC(C)CNC(=O)[CH](Nc1ccc 2CNCc2c1)c3cc(Cl)cc4[nH]ncc34 |
(2R)-2-(6-chloro-1H-indazol-4-yl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]-N-(2-methylpropyl)acetamide |
| 13806 |  A1B9L CHEMBL5604375 |
1 | C17 H14 Cl N5 | InChI=1S/C17H14ClN5/c18-1 2-4-14(15-9-21-23-16(15)5 -12)17(6-19)22-13-2-1-10- 7-20-8-11(10)3-13/h1-5,9, 17,20,22H,7-8H2,(H,21,23) /t17-/m0/s1; JYHIVSRGFWRCHH-KRWDZBQOSA-N |
Clc1cc2[nH]ncc2c(c1)[C@@H](Nc3ccc4CNCc4c 3)C#N; c1cc2c(cc1NC(C#N)c3cc(cc4c3cn[nH] 4)Cl)CNC2; c1cc2c(cc1N[C@@H](C#N)c3cc(cc 4c3cn[nH]4)Cl)CNC2; N#CC(Nc1cc2CNCc2cc1) c1cc(Cl)cc2[NH]ncc12; Clc1cc2[nH]ncc2c(c 1)[CH](Nc3ccc4CNCc4c3)C#N |
(2R)-(6-chloro-1H-indazol-4-yl)[(2,3-dihydro-1H-isoindol-5-yl)amino]acetonitrile |
| 13807 |  A1B9M CHEMBL5598610 |
1 | C20 H22 Cl N5 O | InChI=1S/C20H22ClN5O/c1-1 1(2)24-20(27)19(16-6-14(2 1)7-18-17(16)10-23-26-18) 25-15-4-3-12-8-22-9-13(12 )5-15/h3-7,10-11,19,22,25 H,8-9H2,1-2H3,(H,23,26)(H ,24,27)/t19-/m1/s1; GVVOHEDOQMGYIG-LJQANCHMSA-N |
CC(C)NC(=O)C(Nc1cc2CNCc2cc1)c1cc(Cl)cc2[ NH]ncc12; CC(C)NC(=O)[C@@H](c1cc(cc2c1cn [nH]2)Cl)Nc3ccc4c(c3)CNC4; CC(C)NC(=O)[C H](Nc1ccc2CNCc2c1)c3cc(Cl)cc4[nH]ncc34; CC(C)NC(=O)C(c1cc(cc2c1cn[nH]2)Cl)Nc3ccc 4c(c3)CNC4; CC(C)NC(=O)[C@H](Nc1ccc2CNCc 2c1)c3cc(Cl)cc4[nH]ncc34 |
(2R)-2-(6-chloro-1H-indazol-4-yl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]-N-(propan-2-yl)acetamide |
| 13808 |  A1B9N CHEMBL5605920 |
1 | C15 H13 Cl N6 O | InChI=1S/C15H13ClN6O/c16- 12-5-9(8-17)4-11(6-12)15( 23)18-13-3-1-2-10(7-13)14 -19-21-22-20-14/h1-7H,8,1 7H2,(H,18,23)(H,19,20,21, 22); GXTYEIDOIJJIOR-UHFFFAOYSA-N |
NCc1cc(cc(Cl)c1)C(=O)Nc1cccc(c1)c1n[NH]n n1; c1cc(cc(c1)NC(=O)c2cc(cc(c2)Cl)CN)c3 n[nH]nn3; NCc1cc(Cl)cc(c1)C(=O)Nc2cccc(c 2)c3n[nH]nn3 |
3-(aminomethyl)-5-chloro-N-[3-(2H-tetrazol-5-yl)phenyl]benzamide |
| 13809 |  A1B9O CHEMBL5606221 |
1 | C18 H20 N4 O | InChI=1S/C18H20N4O/c1-11( 2)17-21-15-8-4-7-14(16(15 )22-17)18(23)20-13-6-3-5- 12(9-13)10-19/h3-9,11H,10 ,19H2,1-2H3,(H,20,23)(H,2 1,22); YESKCYOWTDUTOG-UHFFFAOYSA-N |
CC(C)c1[nH]c2cccc(C(=O)Nc3cccc(CN)c3)c2n 1; NCc1cc(ccc1)NC(=O)c1cccc2[NH]c(nc12)C (C)C; CC(C)c1[nH]c2cccc(c2n1)C(=O)Nc3ccc c(c3)CN |
N-[3-(aminomethyl)phenyl]-2-(propan-2-yl)-1H-1,3-benzimidazole-4-carboxamide |
| 13810 |  A1B9P |
5 | C23 H25 N5 O2 S2 | InChI=1S/C23H25N5O2S2/c24 -10-14-3-1-4-15(9-14)19-1 1-26-22(32-19)16-12-28(13 -16)23(30)18-6-7-20(31-18 )27-21(29)17-5-2-8-25-17/ h1,3-4,6-7,9,11,16-17,25H ,2,5,8,10,12-13,24H2,(H,2 7,29)/t17-/m0/s1; MRRQDRDTECCGMC-KRWDZBQOSA-N |
NCc1cccc(c1)c2sc(nc2)C3CN(C3)C(=O)c4sc(N C(=O)[C@@H]5CCCN5)cc4; c1cc(cc(c1)c2cnc( s2)C3CN(C3)C(=O)c4ccc(s4)NC(=O)C5CCCN5)C N; c1cc(cc(c1)c2cnc(s2)C3CN(C3)C(=O)c4cc c(s4)NC(=O)[C@@H]5CCCN5)CN; O=C(Nc1ccc(s 1)C(=O)N1CC(C1)c1ncc(s1)c1cccc(CN)c1)C1C CCN1; NCc1cccc(c1)c2sc(nc2)C3CN(C3)C(=O) c4sc(NC(=O)[CH]5CCCN5)cc4 |
N-[5-(3-{(5M)-5-[3-(aminomethyl)phenyl]-1,3-thiazol-2-yl}azetidine-1-carbonyl)thiophen-2-yl]-L-prolinamide |
| 13811 |  A1B9Y |
0 | C18 H12 O4 S | InChI=1S/C18H12O4S/c19-17 (20)13-5-1-11(2-6-13)15-9 -10-16(23-15)12-3-7-14(8- 4-12)18(21)22/h1-10H,(H,1 9,20)(H,21,22); XUZWFMDZGVUJPF-UHFFFAOYSA-N |
c1cc(ccc1c2ccc(s2)c3ccc(cc3)C(=O)O)C(=O) O; O=C(O)c1ccc(cc1)c1ccc(s1)c1ccc(cc1)C( =O)O; OC(=O)c1ccc(cc1)c2sc(cc2)c3ccc(cc3 )C(O)=O |
4,4'-(thiophene-2,5-diyl)dibenzoic acid |
| 13812 |  A1B9Z |
0 | C20 H16 O4 S | InChI=1S/C20H16O4S/c21-19 (22)11-13-1-5-15(6-2-13)1 7-9-10-18(25-17)16-7-3-14 (4-8-16)12-20(23)24/h1-10 H,11-12H2,(H,21,22)(H,23, 24); ZDYJCKHDQKYXFY-UHFFFAOYSA-N |
c1cc(ccc1CC(=O)O)c2ccc(s2)c3ccc(cc3)CC(= O)O; OC(=O)Cc1ccc(cc1)c2sc(cc2)c3ccc(CC( O)=O)cc3; O=C(O)Cc1ccc(cc1)c1ccc(s1)c1cc c(CC(=O)O)cc1 |
2,2'-[thiophene-2,5-diyldi(4,1-phenylene)]diacetic acid |
| 13813 |  A1BA1 |
4 | C9 H10 N2 O3 | InChI=1S/C9H10N2O3/c1-14- 9(13)10-11(7-12)8-5-3-2-4 -6-8/h2-7H,1H3,(H,10,13); ONYPTZRFIFAKIZ-UHFFFAOYSA-N |
COC(=O)NN(C=O)c1ccccc1; O=C(NN(C=O)c1ccc cc1)OC |
methyl 2-formyl-2-phenylhydrazine-1-carboxylate |
| 13814 |  A1BA2 |
2 | C6 H6 Cl2 O2 | InChI=1S/C6H6Cl2O2/c7-3-1 -5(9)6(10)2-4(3)8/h5,9H,1 -2H2/t5-/m1/s1; UPFPMVWORXIWOQ-RXMQYKEDSA-N |
O[CH]1CC(=C(Cl)CC1=O)Cl; C1[C@H](C(=O)CC (=C1Cl)Cl)O; C1C(C(=O)CC(=C1Cl)Cl)O; ClC =1CC(=O)C(O)CC=1Cl; O[C@@H]1CC(=C(Cl)CC1 =O)Cl |
(6R)-3,4-dichloro-6-hydroxycyclohex-3-en-1-one |
| 13815 |  A1BA3 |
2 | C9 H14 N2 O2 S | InChI=1S/C9H14N2O2S/c1-14 (12,13)11-8-7-10-9-5-3-2- 4-6-9/h2-6,10-11H,7-8H2,1 H3; JSUIXVZTHSSHPJ-UHFFFAOYSA-N |
C[S](=O)(=O)NCCNc1ccccc1; CS(=O)(=O)NCCN c1ccccc1 |
N-(2-anilinoethyl)methanesulfonamide |
| 13816 |  A1BA4 |
1 | C16 H21 N8 O8 P | InChI=1S/C16H21N8O8P/c17- 13-10-14(21-5-20-13)24(6- 22-10)15-12(26)11(25)9(32 -15)3-31-33(29,30)23-8(16 (27)28)1-7-2-18-4-19-7/h2 ,4-6,8-9,11-12,15,25-26H, 1,3H2,(H,18,19)(H,27,28)( H2,17,20,21)(H2,23,29,30) /t8-,9+,11+,12+,15+/m0/s1; RKXRGWWYHLNHNB-OPYVMVOTSA-N |
c1c(nc[nH]1)C[C@@H](C(=O)O)NP(=O)(O)OC[C @@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4 N)O)O; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P]( O)(=O)N[CH](Cc4c[nH]cn4)C(O)=O)[CH](O)[C H]3O; c1c(nc[nH]1)CC(C(=O)O)NP(=O)(O)OCC 2C(C(C(O2)n3cnc4c3ncnc4N)O)O; O=C(O)C(Cc 1c[NH]cn1)NP(=O)(O)OCC1OC(n2cnc3c(N)ncnc 32)C(O)C1O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H ](CO[P](O)(=O)N[C@@H](Cc4c[nH]cn4)C(O)=O )[C@@H](O)[C@H]3O |
(2S)-2-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}-3-(1H-imidazol-4-yl)propanoic acid (non-preferred name); Histidine-5'-O-adenosine phosphoramidate |
| 13817 |  A1BA5 |
1 | C15 H20 N4 O | InChI=1S/C15H20N4O/c1-15( 2,20)12-10-4-3-9(10)7-19( 12)14-11-5-6-16-13(11)17- 8-18-14/h5-6,8-10,12,20H, 3-4,7H2,1-2H3,(H,16,17,18 )/t9-,10-,12+/m0/s1; NIDXNUVBYCLADQ-JBLDHEPKSA-N |
CC(C)(O)[CH]1[CH]2CC[CH]2CN1c3ncnc4[nH]c cc34; CC(C)(O)[C@H]1[C@H]2CC[C@H]2CN1c3n cnc4[nH]ccc34; CC(C)(O)C1C2CCC2CN1c1ncnc 2[NH]ccc12; CC(C)([C@H]1[C@H]2CC[C@H]2CN 1c3c4cc[nH]c4ncn3)O; CC(C)(C1C2CCC2CN1c3 c4cc[nH]c4ncn3)O |
2-[(1S,2R,5R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.2.0]heptan-2-yl]propan-2-ol |
| 13818 |  A1BA6 |
1 | C14 H20 N4 O | InChI=1S/C14H20N4O/c1-10- 3-2-5-14(19,7-10)8-16-13- 11-4-6-15-12(11)17-9-18-1 3/h4,6,9-10,19H,2-3,5,7-8 H2,1H3,(H2,15,16,17,18)/t 10-,14+/m1/s1; UKAYXJLHDIJTGZ-YGRLFVJLSA-N |
CC1CCCC(O)(C1)CNc1ncnc2[NH]ccc21; C[C@@H ]1CCC[C@@](O)(CNc2ncnc3[nH]ccc23)C1; CC1 CCCC(C1)(CNc2c3cc[nH]c3ncn2)O; C[C@@H]1C CC[C@](C1)(CNc2c3cc[nH]c3ncn2)O; C[CH]1C CC[C](O)(CNc2ncnc3[nH]ccc23)C1 |
(1S,3R)-3-methyl-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol |
| 13819 |  A1BA7 |
1 | C13 H16 F2 N4 O | InChI=1S/C13H16F2N4O/c14- 13(15)4-2-12(20,3-5-13)7- 17-11-9-1-6-16-10(9)18-8- 19-11/h1,6,8,20H,2-5,7H2, (H2,16,17,18,19); MVUMOPPOFUGAJA-UHFFFAOYSA-N |
c1c[nH]c2c1c(ncn2)NCC3(CCC(CC3)(F)F)O; O C1(CCC(F)(F)CC1)CNc2ncnc3[nH]ccc23; FC1( F)CCC(O)(CC1)CNc1ncnc2[NH]ccc21 |
4,4-difluoro-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol |
| 13820 |  A1BA8 |
1 | C17 H24 N4 O | InChI=1S/C17H24N4O/c1-17( 2,22)14-12-6-4-3-5-11(12) 9-21(14)16-13-7-8-18-15(1 3)19-10-20-16/h7-8,10-12, 14,22H,3-6,9H2,1-2H3,(H,1 8,19,20)/t11-,12-,14-/m0/ s1; CKLMMABFHPKRCJ-OBJOEFQTSA-N |
CC(C)([C@@H]1[C@H]2CCCC[C@H]2CN1c3c4cc[n H]c4ncn3)O; CC(C)(C1C2CCCCC2CN1c3c4cc[nH ]c4ncn3)O; CC(C)(O)[CH]1[CH]2CCCC[CH]2CN 1c3ncnc4[nH]ccc34; CC(C)(O)[C@@H]1[C@H]2 CCCC[C@H]2CN1c3ncnc4[nH]ccc34; CC(C)(O)C 1C2CCCCC2CN1c1ncnc2[NH]ccc21 |
2-[(1S,3aR,7aS)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-1H-isoindol-1-yl]propan-2-ol |
| 13821 |  A1BA9 |
1 | C17 H24 N4 O | InChI=1S/C17H24N4O/c1-17( 2,22)14-12-6-4-3-5-11(12) 9-21(14)16-13-7-8-18-15(1 3)19-10-20-16/h7-8,10-12, 14,22H,3-6,9H2,1-2H3,(H,1 8,19,20)/t11-,12-,14+/m1/ s1; CKLMMABFHPKRCJ-BZPMIXESSA-N |
CC(C)(C1C2CCCCC2CN1c3c4cc[nH]c4ncn3)O; C C(C)(O)[CH]1[CH]2CCCC[CH]2CN1c3ncnc4[nH] ccc34; CC(C)(O)C1C2CCCCC2CN1c1ncnc2[NH]c cc21; CC(C)([C@@H]1[C@@H]2CCCC[C@@H]2CN1 c3c4cc[nH]c4ncn3)O; CC(C)(O)[C@@H]1[C@@H ]2CCCC[C@@H]2CN1c3ncnc4[nH]ccc34 |
2-[(1S,3aS,7aR)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-1H-isoindol-1-yl]propan-2-ol |
| 13822 |  A1BAA |
2 | C12 H18 N4 O | InChI=1S/C12H18N4O/c1-3-1 2(4-2,7-17)16-11-9-5-6-13 -10(9)14-8-15-11/h5-6,8,1 7H,3-4,7H2,1-2H3,(H2,13,1 4,15,16); VUJCFBMRCUHBRX-UHFFFAOYSA-N |
CCC(CC)(CO)Nc1ncnc2[nH]ccc12; CCC(CC)(CO )Nc1ncnc2[NH]ccc21; CCC(CC)(CO)Nc1c2cc[n H]c2ncn1 |
2-ethyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol |
| 13823 |  A1BAB |
1 | C17 H18 N4 O | InChI=1S/C17H18N4O/c22-9- 15(13-6-5-11-3-1-2-4-12(1 1)13)21-17-14-7-8-18-16(1 4)19-10-20-17/h1-4,7-8,10 ,13,15,22H,5-6,9H2,(H2,18 ,19,20,21)/t13-,15+/m1/s1; DFHJOUTVCAZCDX-HIFRSBDPSA-N |
c1ccc2c(c1)CC[C@H]2[C@H](CO)Nc3c4cc[nH]c 4ncn3; OC[C@H](Nc1ncnc2[nH]ccc12)[C@@H]3 CCc4ccccc34; OCC(Nc1ncnc2[NH]ccc21)C1CCc 2ccccc21; OC[CH](Nc1ncnc2[nH]ccc12)[CH]3 CCc4ccccc34; c1ccc2c(c1)CCC2C(CO)Nc3c4cc [nH]c4ncn3 |
(2R)-2-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol |
| 13824 |  A1BAC |
1 | C17 H18 N4 O | InChI=1S/C17H18N4O/c22-9- 15(13-6-5-11-3-1-2-4-12(1 1)13)21-17-14-7-8-18-16(1 4)19-10-20-17/h1-4,7-8,10 ,13,15,22H,5-6,9H2,(H2,18 ,19,20,21)/t13-,15-/m1/s1; DFHJOUTVCAZCDX-UKRRQHHQSA-N |
c1ccc2c(c1)CC[C@H]2[C@@H](CO)Nc3c4cc[nH] c4ncn3; OC[C@@H](Nc1ncnc2[nH]ccc12)[C@@H ]3CCc4ccccc34; OCC(Nc1ncnc2[NH]ccc21)C1C Cc2ccccc21; OC[CH](Nc1ncnc2[nH]ccc12)[CH ]3CCc4ccccc34; c1ccc2c(c1)CCC2C(CO)Nc3c4 cc[nH]c4ncn3 |
(2S)-2-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol |
| 13825 |  A1BAD |
1 | C14 H15 N5 O | InChI=1S/C14H15N5O/c20-8- 11(7-10-3-1-2-5-15-10)19- 14-12-4-6-16-13(12)17-9-1 8-14/h1-6,9,11,20H,7-8H2, (H2,16,17,18,19)/t11-/m1/ s1; VBGFGRGDBDIDSQ-LLVKDONJSA-N |
c1ccnc(c1)CC(CO)Nc2c3cc[nH]c3ncn2; OC[CH ](Cc1ccccn1)Nc2ncnc3[nH]ccc23; OC[C@@H]( Cc1ccccn1)Nc2ncnc3[nH]ccc23; OCC(Cc1cccc n1)Nc1ncnc2[NH]ccc21; c1ccnc(c1)C[C@H](C O)Nc2c3cc[nH]c3ncn2 |
(2R)-3-(pyridin-2-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
| 13826 |  A1BAE |
1 | C14 H15 N5 O | InChI=1S/C14H15N5O/c20-8- 11(7-10-3-1-2-5-15-10)19- 14-12-4-6-16-13(12)17-9-1 8-14/h1-6,9,11,20H,7-8H2, (H2,16,17,18,19)/t11-/m0/ s1; VBGFGRGDBDIDSQ-NSHDSACASA-N |
c1ccnc(c1)CC(CO)Nc2c3cc[nH]c3ncn2; OC[CH ](Cc1ccccn1)Nc2ncnc3[nH]ccc23; OC[C@H](C c1ccccn1)Nc2ncnc3[nH]ccc23; OCC(Cc1ccccn 1)Nc1ncnc2[NH]ccc21; c1ccnc(c1)C[C@@H](C O)Nc2c3cc[nH]c3ncn2 |
(2S)-3-(pyridin-2-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
| 13827 |  A1BAF |
2 | C70 H83 Cl2 F6 N9 O15 | InChI=1S/C70H83Cl2F6N9O15 /c1-44-42-87(43-45(2)86(4 4)3)62-12-6-46(36-61(62)8 5-68(92)52-40-83-65(90)38 -54(52)70(76,77)78)51-34- 48(5-9-56(51)73)67(91)81- 15-17-95-19-21-97-23-25-9 9-27-29-101-31-33-102-32- 30-100-28-26-98-24-22-96- 20-18-94-16-14-80-64(89)1 3-11-59-66(50-8-7-49(71)3 7-58(50)75)53(41-82-59)69 (93)84-60(39-63(79)88)47- 4-10-57(74)55(72)35-47/h4 -13,34-38,40-41,44-45,60, 82H,14-33,39,42-43H2,1-3H 3,(H2,79,88)(H,80,89)(H,8 1,91)(H,83,90)(H,84,93)(H ,85,92)/b13-11+/t44-,45+, 60-/m0/s1; KIGDZIDFRUJOPN-FNKBYVCVSA-N |
C[C@H]1CN(C[C@@H](C)N1C)c2ccc(cc2NC(=O)C 3=CNC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NC COCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)\C=C\c 5[nH]cc(C(=O)N[C@@H](CC(N)=O)c6ccc(F)c(C l)c6)c5c7ccc(Cl)cc7F; Clc1ccc(c(F)c1)c1c (c[NH]c1/C=C/C(=O)NCCOCCOCCOCCOCCOCCOCCO CCOCCOCCNC(=O)c1cc(c(F)cc1)c1ccc(N2CC(C) N(C)C(C)C2)c(NC(=O)C2=CNC(=O)C=C2C(F)(F) F)c1)C(=O)NC(CC(=O)N)c1ccc(F)c(Cl)c1; CC 1CN(CC(N1C)C)c2ccc(cc2NC(=O)C3=CNC(=O)C= C3C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCO CCOCCOCCOCCOCCOCCNC(=O)C=Cc5c(c(c[nH]5)C (=O)NC(CC(=O)N)c6ccc(c(c6)Cl)F)c7ccc(cc7 F)Cl; C[CH]1CN(C[CH](C)N1C)c2ccc(cc2NC(= O)C3=CNC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O )NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C=C c5[nH]cc(C(=O)N[CH](CC(N)=O)c6ccc(F)c(Cl )c6)c5c7ccc(Cl)cc7F; C[C@@H]1CN(C[C@@H]( N1C)C)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)( F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCOCCOC COCCOCCOCCNC(=O)/C=C/c5c(c(c[nH]5)C(=O)N [C@@H](CC(=O)N)c6ccc(c(c6)Cl)F)c7ccc(cc7 F)Cl |
N-{(1P)-5'-({(32E)-33-[(3P)-4-{[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]carbamoyl}-3-(4-chloro-2-fluorophenyl)-1H-pyrrol-2-yl]-31-oxo-3,6,9,12,15,18,21,24,27-nonaoxa-30-azatritriacont-32-en-1-yl}carbamoyl)-2'-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-yl}-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide; OICR-41114 |
| 13828 |  A1BAG |
1 | C16 H20 N6 O | InChI=1S/C16H20N6O/c1-10- 13(7-21(2)20-10)14-4-3-11 (8-23)22(14)16-12-5-6-17- 15(12)18-9-19-16/h5-7,9,1 1,14,23H,3-4,8H2,1-2H3,(H ,17,18,19)/t11-,14+/m0/s1; ZPAUFTDKMUAIQM-SMDDNHRTSA-N |
Cn1cc([CH]2CC[CH](CO)N2c3ncnc4[nH]ccc34) c(C)n1; Cc1c(cn(n1)C)[C@H]2CC[C@H](N2c3c 4cc[nH]c4ncn3)CO; Cc1nn(C)cc1C1CCC(CO)N1 c1ncnc2[NH]ccc21; Cc1c(cn(n1)C)C2CCC(N2c 3c4cc[nH]c4ncn3)CO; Cn1cc([C@H]2CC[C@@H] (CO)N2c3ncnc4[nH]ccc34)c(C)n1 |
[(2S,5R)-5-(1,3-dimethyl-1H-pyrazol-4-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol |
| 13829 |  A1BAH |
1 | C13 H18 N4 O | InChI=1S/C13H18N4O/c18-7- 11(9-3-1-2-4-9)17-13-10-5 -6-14-12(10)15-8-16-13/h5 -6,8-9,11,18H,1-4,7H2,(H2 ,14,15,16,17)/t11-/m1/s1; YAORBZZCIYGVSL-LLVKDONJSA-N |
c1c[nH]c2c1c(ncn2)NC(CO)C3CCCC3; OC[CH]( Nc1ncnc2[nH]ccc12)C3CCCC3; OCC(Nc1ncnc2[ NH]ccc21)C1CCCC1; c1c[nH]c2c1c(ncn2)N[C@ H](CO)C3CCCC3; OC[C@@H](Nc1ncnc2[nH]ccc1 2)C3CCCC3 |
(2S)-2-cyclopentyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol |
| 13830 |  A1BAI |
1 | C11 H16 N4 O | InChI=1S/C11H16N4O/c1-3-9 (7(2)16)15-11-8-4-5-12-10 (8)13-6-14-11/h4-7,9,16H, 3H2,1-2H3,(H2,12,13,14,15 )/t7-,9+/m0/s1; VYTCPBZTRGOQDC-IONNQARKSA-N |
CCC(C(C)O)Nc1c2cc[nH]c2ncn1; CC[C@@H](Nc 1ncnc2[nH]ccc12)[C@H](C)O; CC[C@H]([C@H] (C)O)Nc1c2cc[nH]c2ncn1; CC[CH](Nc1ncnc2[ nH]ccc12)[CH](C)O; CC(O)C(CC)Nc1ncnc2[NH ]ccc21 |
(2S,3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pentan-2-ol |
| 13831 |  A1BAJ |
1 | C11 H16 N4 O | InChI=1S/C11H16N4O/c1-3-9 (7(2)16)15-11-8-4-5-12-10 (8)13-6-14-11/h4-7,9,16H, 3H2,1-2H3,(H2,12,13,14,15 )/t7-,9+/m1/s1; VYTCPBZTRGOQDC-APPZFPTMSA-N |
CCC(C(C)O)Nc1c2cc[nH]c2ncn1; CC[C@@H]([C @@H](C)O)Nc1c2cc[nH]c2ncn1; CC[C@H](Nc1n cnc2[nH]ccc12)[C@@H](C)O; CC[CH](Nc1ncnc 2[nH]ccc12)[CH](C)O; CC(O)C(CC)Nc1ncnc2[ NH]ccc21 |
(2R,3S)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pentan-2-ol |
| 13832 |  A1BAK |
1 | C10 H12 N4 O | InChI=1S/C10H12N4O/c15-7- 2-4-14(5-7)10-8-1-3-11-9( 8)12-6-13-10/h1,3,6-7,15H ,2,4-5H2,(H,11,12,13)/t7- /m1/s1; FLFIJNXDDGGTBM-SSDOTTSWSA-N |
O[C@@H]1CCN(C1)c2ncnc3[nH]ccc23; O[CH]1C CN(C1)c2ncnc3[nH]ccc23; c1c[nH]c2c1c(ncn 2)N3CCC(C3)O; c1c[nH]c2c1c(ncn2)N3CC[C@H ](C3)O; OC1CCN(C1)c1ncnc2[NH]ccc12 |
(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol |
| 13833 |  A1BAM |
1 | C14 H20 N4 O | InChI=1S/C14H20N4O/c1-10- 7-15-12-11(10)13(18-9-17- 12)16-8-14(19)5-3-2-4-6-1 4/h7,9,19H,2-6,8H2,1H3,(H 2,15,16,17,18); YIQDBPSXNMIQJS-UHFFFAOYSA-N |
Cc1c[nH]c2ncnc(NCC3(O)CCCCC3)c12; Cc1c[n H]c2c1c(ncn2)NCC3(CCCCC3)O; OC1(CCCCC1)C Nc1ncnc2[NH]cc(C)c21 |
1-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol |
| 13834 |  A1BAN |
1 | C12 H16 N4 O | InChI=1S/C12H16N4O/c1-8(1 7)10-3-2-6-16(10)12-9-4-5 -13-11(9)14-7-15-12/h4-5, 7-8,10,17H,2-3,6H2,1H3,(H ,13,14,15)/t8-,10-/m1/s1; DGURRSSELXOPDW-PSASIEDQSA-N |
C[CH](O)[CH]1CCCN1c2ncnc3[nH]ccc23; C[C@ @H](O)[C@H]1CCCN1c2ncnc3[nH]ccc23; C[C@H ]([C@H]1CCCN1c2c3cc[nH]c3ncn2)O; CC(O)C1 CCCN1c1ncnc2[NH]ccc12; CC(C1CCCN1c2c3cc[ nH]c3ncn2)O |
(1R)-1-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]ethan-1-ol |
| 13835 |  A1BAO |
1 | C15 H16 N4 O2 | InChI=1S/C15H16N4O2/c20-8 -11(7-10-1-3-12(21)4-2-10 )19-15-13-5-6-16-14(13)17 -9-18-15/h1-6,9,11,20-21H ,7-8H2,(H2,16,17,18,19)/t 11-/m0/s1; NXEQPVKQGANEBY-NSHDSACASA-N |
c1cc(ccc1CC(CO)Nc2c3cc[nH]c3ncn2)O; OC[C H](Cc1ccc(O)cc1)Nc2ncnc3[nH]ccc23; Oc1cc c(cc1)CC(CO)Nc1ncnc2[NH]ccc21; c1cc(ccc1 C[C@@H](CO)Nc2c3cc[nH]c3ncn2)O; OC[C@H]( Cc1ccc(O)cc1)Nc2ncnc3[nH]ccc23 |
4-{(2S)-3-hydroxy-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}phenol |
| 13836 |  A1BAP |
1 | C13 H18 N4 O | InChI=1S/C13H18N4O/c1-9-3 -5-17(10(6-9)7-18)13-11-2 -4-14-12(11)15-8-16-13/h2 ,4,8-10,18H,3,5-7H2,1H3,( H,14,15,16)/t9-,10+/m1/s1; WWFHMNWJIHDZIZ-ZJUUUORDSA-N |
CC1CCN(C(C1)CO)c2c3cc[nH]c3ncn2; C[C@@H] 1CCN([C@@H](C1)CO)c2c3cc[nH]c3ncn2; OCC1 CC(C)CCN1c1ncnc2[NH]ccc12; C[CH]1CCN([CH ](CO)C1)c2ncnc3[nH]ccc23; C[C@@H]1CCN([C @H](CO)C1)c2ncnc3[nH]ccc23 |
[(2S,4R)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol |
| 13837 |  A1BAQ |
1 | C13 H18 N4 O | InChI=1S/C13H18N4O/c1-9-3 -5-17(10(6-9)7-18)13-11-2 -4-14-12(11)15-8-16-13/h2 ,4,8-10,18H,3,5-7H2,1H3,( H,14,15,16)/t9-,10+/m0/s1; WWFHMNWJIHDZIZ-VHSXEESVSA-N |
CC1CCN(C(C1)CO)c2c3cc[nH]c3ncn2; OCC1CC( C)CCN1c1ncnc2[NH]ccc12; C[C@H]1CCN([C@H] (C1)CO)c2c3cc[nH]c3ncn2; C[CH]1CCN([CH]( CO)C1)c2ncnc3[nH]ccc23; C[C@H]1CCN([C@@H ](CO)C1)c2ncnc3[nH]ccc23 |
[(2R,4S)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol |
| 13838 |  A1BAR |
1 | C13 H18 N4 O | InChI=1S/C13H18N4O/c1-9-2 -3-10(7-18)17(6-9)13-11-4 -5-14-12(11)15-8-16-13/h4 -5,8-10,18H,2-3,6-7H2,1H3 ,(H,14,15,16)/t9-,10+/m0/ s1; MPSGULNPLFLYFB-VHSXEESVSA-N |
CC1CCC(N(C1)c2c3cc[nH]c3ncn2)CO; C[CH]1C C[CH](CO)N(C1)c2ncnc3[nH]ccc23; OCC1CCC( C)CN1c1ncnc2[NH]ccc12; C[C@H]1CC[C@@H](N (C1)c2c3cc[nH]c3ncn2)CO; C[C@H]1CC[C@H]( CO)N(C1)c2ncnc3[nH]ccc23 |
[(2R,5S)-5-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol |
| 13839 |  A1BAS |
2 | C11 H16 N4 O | InChI=1S/C11H16N4O/c1-7-4 -12-9-8(7)10(15-6-14-9)13 -5-11(2,3)16/h4,6,16H,5H2 ,1-3H3,(H2,12,13,14,15); AVRAWXAQCKCPRB-UHFFFAOYSA-N |
CC(C)(O)CNc1ncnc2[NH]cc(C)c21; Cc1c[nH]c 2c1c(ncn2)NCC(C)(C)O; Cc1c[nH]c2ncnc(NCC (C)(C)O)c12 |
2-methyl-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol |
| 13840 |  A1BAT |
2 | C13 H18 N4 O | InChI=1S/C13H18N4O/c1-9-6 -14-11-10(9)12(17-8-16-11 )15-7-13(18)4-2-3-5-13/h6 ,8,18H,2-5,7H2,1H3,(H2,14 ,15,16,17); IDMIYQFXNXRFAV-UHFFFAOYSA-N |
Cc1c[nH]c2c1c(ncn2)NCC3(CCCC3)O; OC1(CCC C1)CNc1ncnc2[NH]cc(C)c21; Cc1c[nH]c2ncnc (NCC3(O)CCCC3)c12 |
1-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclopentan-1-ol |
| 13841 |  A1BAU |
2 | C14 H20 N4 O2 | InChI=1S/C14H20N4O2/c1-9- 6-15-12-11(9)13(18-8-17-1 2)16-7-14(20)4-2-10(19)3- 5-14/h6,8,10,19-20H,2-5,7 H2,1H3,(H2,15,16,17,18)/t 10-,14-; OZPQYZBLIXNPLN-YPFXGUDJSA-N |
Cc1c[nH]c2ncnc(NC[C@@]3(O)CC[C@@H](O)CC3 )c12; Cc1c[nH]c2c1c(ncn2)NCC3(CCC(CC3)O) O; Cc1c[nH]c2ncnc(NC[C]3(O)CC[CH](O)CC3) c12; OC1CCC(O)(CC1)CNc1ncnc2[NH]cc(C)c21 |
(1r,4r)-1-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexane-1,4-diol |
| 13842 |  A1BAV |
1 | C13 H18 N4 O2 | InChI=1S/C13H18N4O2/c1-9- 6-14-11-10(9)12(17-8-16-1 1)15-7-13(18)2-4-19-5-3-1 3/h6,8,18H,2-5,7H2,1H3,(H 2,14,15,16,17); IBPXIYCBLMCNDD-UHFFFAOYSA-N |
Cc1c[nH]c2ncnc(NCC3(O)CCOCC3)c12; OC1(CN c2ncnc3[NH]cc(C)c32)CCOCC1; Cc1c[nH]c2c1 c(ncn2)NCC3(CCOCC3)O |
4-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-4-ol |
| 13843 |  A1BAW |
1 | C13 H18 N4 O S | InChI=1S/C13H18N4OS/c1-9- 6-14-11-10(9)12(17-8-16-1 1)15-7-13(18)2-4-19-5-3-1 3/h6,8,18H,2-5,7H2,1H3,(H 2,14,15,16,17); ZOIHENVMYMLRBA-UHFFFAOYSA-N |
Cc1c[nH]c2c1c(ncn2)NCC3(CCSCC3)O; Cc1c[n H]c2ncnc(NCC3(O)CCSCC3)c12; OC1(CNc2ncnc 3[NH]cc(C)c32)CCSCC1 |
4-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}thian-4-ol |
| 13844 |  A1BAX |
1 | C15 H22 N4 O | InChI=1S/C15H22N4O/c1-10- 3-5-15(20,6-4-10)8-17-14- 12-11(2)7-16-13(12)18-9-1 9-14/h7,9-10,20H,3-6,8H2, 1-2H3,(H2,16,17,18,19)/t1 0-,15-; PUVFJDBMDJVQKV-LGZQZNNBSA-N |
Cc1c[nH]c2c1c(ncn2)NCC3(CCC(CC3)C)O; CC1 CCC(O)(CC1)CNc1ncnc2[NH]cc(C)c21; C[CH]1 CC[C](O)(CC1)CNc2ncnc3[nH]cc(C)c23; C[C@ @H]1CC[C@@](O)(CC1)CNc2ncnc3[nH]cc(C)c23 |
(1r,4r)-4-methyl-1-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol |
| 13845 |  A1BAY |
1 | C15 H22 N4 O | InChI=1S/C15H22N4O/c1-14( 2)6-8-19(13(14)15(3,4)20) 12-10-5-7-16-11(10)17-9-1 8-12/h5,7,9,13,20H,6,8H2, 1-4H3,(H,16,17,18)/t13-/m 1/s1; RDZRWLKFTQRCPN-CYBMUJFWSA-N |
CC1(CCN(C1C(C)(C)O)c2c3cc[nH]c3ncn2)C; C C(C)(O)[C@@H]1N(CCC1(C)C)c2ncnc3[nH]ccc2 3; CC(C)(O)C1N(CCC1(C)C)c1ncnc2[NH]ccc12 ; CC1(CCN([C@H]1C(C)(C)O)c2c3cc[nH]c3ncn 2)C; CC(C)(O)[CH]1N(CCC1(C)C)c2ncnc3[nH] ccc23 |
2-[(2R)-3,3-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol |
| 13846 |  A1BAZ |
1 | C15 H22 N4 O | InChI=1S/C15H22N4O/c1-14( 2)6-8-19(13(14)15(3,4)20) 12-10-5-7-16-11(10)17-9-1 8-12/h5,7,9,13,20H,6,8H2, 1-4H3,(H,16,17,18)/t13-/m 0/s1; RDZRWLKFTQRCPN-ZDUSSCGKSA-N |
CC1(CCN(C1C(C)(C)O)c2c3cc[nH]c3ncn2)C; C C(C)(O)C1N(CCC1(C)C)c1ncnc2[NH]ccc12; CC (C)(O)[CH]1N(CCC1(C)C)c2ncnc3[nH]ccc23; CC1(CCN([C@@H]1C(C)(C)O)c2c3cc[nH]c3ncn2 )C; CC(C)(O)[C@H]1N(CCC1(C)C)c2ncnc3[nH] ccc23 |
2-[(2S)-3,3-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol |
| 13847 |  A1BB0 |
1 | C13 H18 N4 | InChI=1S/C13H18N4/c1-9(2) 11-4-3-7-17(11)13-10-5-6- 14-12(10)15-8-16-13/h5-6, 8-9,11H,3-4,7H2,1-2H3,(H, 14,15,16)/t11-/m1/s1; QJSAFBGNBOQAOQ-LLVKDONJSA-N |
CC(C)C1CCCN1c1ncnc2[NH]ccc12; CC(C)[CH]1 CCCN1c2ncnc3[nH]ccc23; CC(C)C1CCCN1c2c3c c[nH]c3ncn2; CC(C)[C@H]1CCCN1c2ncnc3[nH] ccc23; CC(C)[C@H]1CCCN1c2c3cc[nH]c3ncn2 |
4-[(2R)-2-(propan-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine |
| 13848 |  A1BB1 CHEMBL5268659 |
6 | C31 H33 N3 O7 | InChI=1S/C31H33N3O7/c1-18 -32-30-26-23(39-5)16-22(3 8-4)17-24(26)41-29(30,20- 12-14-21(37-3)15-13-20)25 (19-10-8-7-9-11-19)27(31( 30,36)33-18)28(35)34(2)40 -6/h7-17,25,27,36H,1-6H3, (H,32,33)/t25-,27+,29+,30 -,31-/m1/s1; GEGBQVSIWBLDJE-GRNIXUCMSA-N |
CON(C)C(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]3 (Oc4cc(OC)cc(OC)c4[C@@]35NC(=N[C@@]15O)C )c6ccc(OC)cc6; CON(C)C(=O)[CH]1[CH](c2cc ccc2)[C]3(Oc4cc(OC)cc(OC)c4[C]35NC(=N[C] 15O)C)c6ccc(OC)cc6; CC1=NC2(C(C(C3(C2(N1 )c4c(cc(cc4OC)OC)O3)c5ccc(cc5)OC)c6ccccc 6)C(=O)N(C)OC)O; CC1=N[C@]2([C@@H]([C@H] ([C@]3([C@]2(N1)c4c(cc(cc4OC)OC)O3)c5ccc (cc5)OC)c6ccccc6)C(=O)N(C)OC)O; CN(OC)C( =O)C1C(c2ccccc2)C2(Oc3cc(OC)cc(OC)c3C32N C(C)=NC13O)c1ccc(OC)cc1 |
(3aR,4R,5S,5aR,10bR)-3a-hydroxy-N,8,10-trimethoxy-5a-(4-methoxyphenyl)-N,2-dimethyl-5-phenyl-3a,4,5,5a-tetrahydro-1H-[1]benzofuro[3',2':1,5]cyclopenta[1,2-d]imidazole-4-carboxamide |
| 13849 |  A1BB3 |
1 | C11 H13 F N2 O | InChI=1S/C11H13FN2O/c1-13 -9-6-7-14(11(9)15)10-5-3- 2-4-8(10)12/h2-5,9,13H,6- 7H2,1H3; LXSCPIWTZCIAIQ-UHFFFAOYSA-N |
Fc1ccccc1N1CCC(NC)C1=O; CN[C@H]1CCN(C1=O )c2ccccc2F; CNC1CCN(C1=O)c2ccccc2F; CN[C H]1CCN(C1=O)c2ccccc2F |
(3R)-1-(2-fluorophenyl)-3-(methylamino)pyrrolidin-2-one |
| 13850 |  A1BB4 |
22 | C47 H58 N10 O6 S | InChI=1S/C47H58N10O6S/c1- 27(2)43(47(61)57-25-35(58 )18-39(57)46(60)50-29(4)3 1-10-12-32(13-11-31)44-30 (5)49-26-64-44)41-20-42(5 3-63-41)62-28(3)22-54-15- 14-33(23-54)55-16-17-56-3 4(24-55)21-48-45-38(56)19 -37(51-52-45)36-8-6-7-9-4 0(36)59/h6-13,19-20,26-29 ,33-35,39,43,58-59H,14-18 ,21-25H2,1-5H3,(H,48,52)( H,50,60)/t28-,29-,33+,34- ,35+,39-,43+/m0/s1; OSRJAZPHBNGCLU-CMMQWICPSA-N |
Cc1c(scn1)c2ccc(cc2)[C@H](C)NC(=O)[C@@H] 3C[C@H](CN3C(=O)[C@@H](c4cc(no4)O[C@@H]( C)CN5CC[C@H](C5)N6CCN7c8cc(nnc8NC[C@H]7C 6)c9ccccc9O)C(C)C)O; CC(C)[CH](C(=O)N1C[ CH](O)C[CH]1C(=O)N[CH](C)c2ccc(cc2)c3scn c3C)c4onc(O[CH](C)CN5CC[CH](C5)N6CCN7[CH ](CNc8nnc(cc78)c9ccccc9O)C6)c4; Cc1c(scn 1)c2ccc(cc2)C(C)NC(=O)C3CC(CN3C(=O)C(c4c c(no4)OC(C)CN5CCC(C5)N6CCN7c8cc(nnc8NCC7 C6)c9ccccc9O)C(C)C)O; CC(C)[C@@H](C(=O)N 1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c2ccc(cc 2)c3scnc3C)c4onc(O[C@@H](C)CN5CC[C@H](C5 )N6CCN7[C@@H](CNc8nnc(cc78)c9ccccc9O)C6) c4; Oc1ccccc1c1nnc2NCC3CN(CCN3c2c1)C1CCN (C1)CC(C)Oc1cc(on1)C(C(C)C)C(=O)N1CC(O)C C1C(=O)NC(C)c1ccc(cc1)c1scnc1C |
(4R)-4-hydroxy-1-[(2R)-2-(3-{[(2S)-1-{(3R)-3-[(2M,6aS,11S)-2-(2-hydroxyphenyl)-5,6,6a,7,9,10-hexahydro-8H-pyrazino[1',2':4,5]pyrazino[2,3-c]pyridazin-8-yl]pyrrolidin-1-yl}propan-2-yl]oxy}-1,2-oxazol-5-yl)-3-methylbutanoyl]-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide |
| 13851 |  A1BB5 |
2 | C15 H17 N5 O | InChI=1S/C15H17N5O/c21-14 -4-2-1-3-11(14)12-7-13-15 (19-18-12)17-9-10-8-16-5- 6-20(10)13/h1-4,7,10,16,2 1H,5-6,8-9H2,(H,17,19)/t1 0-/m0/s1; ITVIJNLODUWYKZ-JTQLQIEISA-N |
c1ccc(c(c1)c2cc3c(nn2)NCC4N3CCNC4)O; c1c cc(c(c1)c2cc3c(nn2)NC[C@H]4N3CCNC4)O; Oc 1ccccc1c2cc3N4CCNC[C@H]4CNc3nn2; Oc1cccc c1c2cc3N4CCNC[CH]4CNc3nn2; Oc1ccccc1c1cc 2c(NCC3CNCCN32)nn1 |
(2P)-2-[(6aS,11R)-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1',2':4,5]pyrazino[2,3-c]pyridazin-2-yl]phenol |
| 13852 |  A1BB6 |
2 | C14 H16 Cl N5 | InChI=1S/C14H16ClN5/c1-19 -6-8-20(9-7-19)13-10-12(1 4(15)18-17-13)11-2-4-16-5 -3-11/h2-5,10H,6-9H2,1H3; GEGHOUWQCHWMKH-UHFFFAOYSA-N |
CN1CCN(CC1)c2cc(c(nn2)Cl)c3ccncc3; CN1CC N(CC1)c2cc(c(Cl)nn2)c3ccncc3; CN1CCN(CC1 )c1nnc(Cl)c(c1)c1ccncc1 |
3-chloro-6-(4-methylpiperazin-1-yl)-4-(pyridin-4-yl)pyridazine |
| 13853 |  A1BB7 |
1 | C9 H7 N3 | InChI=1S/C9H7N3/c1-4-10-5 -2-8(1)9-3-6-11-12-7-9/h1 -7H; QZBDEUCWKDAUML-UHFFFAOYSA-N |
c1cnccc1c2ccnnc2; c1cc(ccn1)c2ccnnc2; c1 cc(ccn1)c1cnncc1 |
4-(pyridin-4-yl)pyridazine |
| 13854 |  A1BB8 |
6 | C47 H69 N13 O6 | InChI=1S/C47H69N13O6/c1-7 -47(3,4)39(61)42(64)59-22 -10-9-11-38(59)40(62)51-3 7(19-14-32-12-17-36(66-6) 18-13-32)41(63)56-23-20-3 4(21-24-56)50-43-52-44(57 -25-27-58(28-26-57)46(65) 48-8-2)54-45(53-43)60(35- 15-16-35)31-33-29-49-55(5 )30-33/h12-13,17-18,29-30 ,34-35,37-38H,7-11,14-16, 19-28,31H2,1-6H3,(H,48,65 )(H,51,62)(H,50,52,53,54) /t37-,38+/m1/s1; ADQZIARRQDOKQN-AMAPPZPBSA-N |
CC(C)(CC)C(=O)C(=O)N1CCCCC1C(=O)NC(CCc1c cc(OC)cc1)C(=O)N1CCC(CC1)Nc1nc(nc(n1)N1C CN(CC1)C(=O)NCC)N(Cc1cn(C)nc1)C1CC1; CCC (C)(C)C(=O)C(=O)N1CCCCC1C(=O)NC(CCc2ccc( cc2)OC)C(=O)N3CCC(CC3)Nc4nc(nc(n4)N(Cc5c nn(c5)C)C6CC6)N7CCN(CC7)C(=O)NCC; CCC(C) (C)C(=O)C(=O)N1CCCC[C@H]1C(=O)N[C@H](CCc 2ccc(cc2)OC)C(=O)N3CCC(CC3)Nc4nc(nc(n4)N (Cc5cnn(c5)C)C6CC6)N7CCN(CC7)C(=O)NCC; C CNC(=O)N1CCN(CC1)c2nc(NC3CCN(CC3)C(=O)[C H](CCc4ccc(OC)cc4)NC(=O)[CH]5CCCCN5C(=O) C(=O)C(C)(C)CC)nc(n2)N(Cc6cnn(C)c6)C7CC7 ; CCNC(=O)N1CCN(CC1)c2nc(NC3CCN(CC3)C(=O )[C@@H](CCc4ccc(OC)cc4)NC(=O)[C@@H]5CCCC N5C(=O)C(=O)C(C)(C)CC)nc(n2)N(Cc6cnn(C)c 6)C7CC7 |
4-[4-{cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}-6-({1-[(2R)-2-{[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]amino}-4-(4-methoxyphenyl)butanoyl]piperidin-4-yl}amino)-1,3,5-triazin-2-yl]-N-ethylpiperazine-1-carboxamide |
| 13855 |  A1BB9 |
2 | C47 H67 N15 O5 | InChI=1S/C47H67N15O5/c1-7 -46(4,5)38(63)42(66)61-19 -9-8-10-36(61)41(65)53-34 (16-13-31-11-14-33(67-6)1 5-12-31)40(64)48-26-32-25 -47(32)17-20-59(21-18-47) 44-55-43(54-35(24-30(2)3) 39-50-28-51-58-39)56-45(5 7-44)60-22-23-62-37(27-60 )49-29-52-62/h11-12,14-15 ,28-30,32,34-36H,7-10,13, 16-27H2,1-6H3,(H,48,64)(H ,53,65)(H,50,51,58)(H,54, 55,56,57)/t32-,34+,35-,36 -/m0/s1; SCOIQHVFHXASTM-RKKBZCJMSA-N |
CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)N[C@ H](CCc2ccc(cc2)OC)C(=O)NC[C@@H]3CC34CCN( CC4)c5nc(nc(n5)N6CCn7c(ncn7)C6)N[C@@H](C C(C)C)c8nc[nH]n8; CCC(C)(C)C(=O)C(=O)N1C CCC[C@H]1C(=O)N[C@H](CCc2ccc(OC)cc2)C(=O )NC[C@@H]3CC34CCN(CC4)c5nc(N[C@@H](CC(C) C)c6n[nH]cn6)nc(n5)N7CCn8ncnc8C7; CCC(C) (C)C(=O)C(=O)N1CCCCC1C(=O)NC(CCc2ccc(cc2 )OC)C(=O)NCC3CC34CCN(CC4)c5nc(nc(n5)N6CC n7c(ncn7)C6)NC(CC(C)C)c8nc[nH]n8; CC(C)( CC)C(=O)C(=O)N1CCCCC1C(=O)NC(CCc1ccc(OC) cc1)C(=O)NCC1CC21CCN(CC2)c1nc(nc(n1)N1Cc 2ncnn2CC1)NC(CC(C)C)c1nc[NH]n1; CCC(C)(C )C(=O)C(=O)N1CCCC[CH]1C(=O)N[CH](CCc2ccc (OC)cc2)C(=O)NC[CH]3CC34CCN(CC4)c5nc(N[C H](CC(C)C)c6n[nH]cn6)nc(n5)N7CCn8ncnc8C7 |
(2S)-N-[(2R)-1-({[(1R)-6-(4-[(4S)-5,6-dihydro[1,2,4]triazolo[1,5-a]pyrazin-7(8H)-yl]-6-{[(1S)-3-methyl-1-(1H-1,2,4-triazol-3-yl)butyl]amino}-1,3,5-triazin-2-yl)-6-azaspiro[2.5]octan-1-yl]methyl}amino)-4-(4-methoxyphenyl)-1-oxobutan-2-yl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxamide |
| 13856 |  A1BBA |
0 | C14 H18 N3 O7 P | InChI=1S/C14H18N3O7P/c1-6 -2-7(3-8-12(6)16-14(15)17 -13(8)19)10-4-9(18)11(24- 10)5-23-25(20,21)22/h2-3, 9-11,18H,4-5H2,1H3,(H2,20 ,21,22)(H3,15,16,17,19)/t 9-,10+,11+/m0/s1; QUXDYBVOKGOJDY-HBNTYKKESA-N |
Cc1cc(cc2c1N=C(NC2=O)N)C3CC(C(O3)COP(=O) (O)O)O; Cc1cc(cc2c1N=C(NC2=O)N)[C@H]3C[C @@H]([C@H](O3)COP(=O)(O)O)O; Cc1cc(cc2C( =O)NC(=Nc12)N)[CH]3C[CH](O)[CH](CO[P](O) (O)=O)O3; Cc1cc(cc2C(=O)NC(=Nc12)N)[C@H] 3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3; OP(=O )(O)OCC1OC(CC1O)c1cc(C)c2N=C(N)NC(=O)c2c 1 |
(1R)-1-(2-amino-8-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)-1,4-anhydro-2-deoxy-5-O-phosphono-D-erythro-pentitol |
| 13857 |  A1BBB CHEMBL3274191 |
4 | C10 H15 N2 O10 P | InChI=1S/C10H15N2O10P/c13 -2-4-1-12(10(17)11-8(4)16 )9-7(15)6(14)5(22-9)3-21- 23(18,19)20/h1,5-7,9,13-1 5H,2-3H2,(H,11,16,17)(H2, 18,19,20)/t5-,6-,7-,9-/m1 /s1; WQCABYUOJVUOEC-JXOAFFINSA-N |
OCC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@ H](O)[C@H]2O)C(=O)NC1=O; C1=C(C(=O)NC(=O )N1C2C(C(C(O2)COP(=O)(O)O)O)O)CO; C1=C(C (=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2 )COP(=O)(O)O)O)O)CO; OCC1=CN([CH]2O[CH]( CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)NC1=O; O=P(O)(O)OCC1OC(N2C=C(CO)C(=O)NC2=O)C(O) C1O |
5-(hydroxymethyl)uridine 5'-(dihydrogen phosphate); 5-(hydroxymethyl)uridine 5'-monophosphate |
| 13858 |  A1BBC |
4 | C10 H14 F N2 O9 P | InChI=1S/C10H14FN2O9P/c11 -6-7(15)5(3-21-23(18,19)2 0)22-9(6)13-1-4(2-14)8(16 )12-10(13)17/h1,5-7,9,14- 15H,2-3H2,(H,12,16,17)(H2 ,18,19,20)/t5-,6+,7-,9-/m 1/s1; MCTFWHKMGAFQIE-JVZYCSMKSA-N |
O=P(O)(O)OCC1OC(N2C=C(CO)C(=O)NC2=O)C(F) C1O; C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H ]([C@H](O2)COP(=O)(O)O)O)F)CO; OCC1=CN([ CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2F)C( =O)NC1=O; C1=C(C(=O)NC(=O)N1C2C(C(C(O2)C OP(=O)(O)O)O)F)CO; OCC1=CN([C@@H]2O[C@H] (CO[P](O)(O)=O)[C@@H](O)[C@@H]2F)C(=O)NC 1=O |
1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-5-(hydroxymethyl)pyrimidine-2,4(1H,3H)-dione |
| 13859 |  A1BBD |
4 | C12 H19 N2 O7 P | InChI=1S/C12H19N2O7P/c15- 6-9-1-8(2-13-12(9)17)3-14 -4-10(11(16)5-14)7-21-22( 18,19)20/h1-2,10-11,15-16 H,3-7H2,(H,13,17)(H2,18,1 9,20)/t10-,11+/m1/s1; SCJDKIAFOJPYRJ-MNOVXSKESA-N |
OCC1=CC(=CNC1=O)CN2C[C@H](O)[C@@H](CO[P] (O)(O)=O)C2; O=P(O)(O)OCC1CN(CC2=CNC(=O) C(CO)=C2)CC1O; C1C(C(CN1CC2=CNC(=O)C(=C2 )CO)O)COP(=O)(O)O; C1[C@@H]([C@H](CN1CC2 =CNC(=O)C(=C2)CO)O)COP(=O)(O)O; OCC1=CC( =CNC1=O)CN2C[CH](O)[CH](CO[P](O)(O)=O)C2 |
[(3R,4R)-4-hydroxy-1-{[5-(hydroxymethyl)-6-oxo-1,6-dihydropyridin-3-yl]methyl}pyrrolidin-3-yl]methyl dihydrogen phosphate |
| 13860 |  A1BBE |
1 | C12 H18 N5 O5 P | InChI=1S/C12H18N5O5P/c13- 12-11-10(15-6-16-12)7(1-1 4-11)2-17-3-8(9(18)4-17)5 -22-23(19,20)21/h1,6,8-9, 14,18H,2-5H2,(H2,13,15,16 )(H2,19,20,21)/t8-,9+/m1/ s1; QPUSNADQSHKIFF-BDAKNGLRSA-N |
c1c(c2c([nH]1)c(ncn2)N)CN3C[C@@H]([C@H]( C3)O)COP(=O)(O)O; Nc1ncnc2c(CN3C[CH](O)[ CH](CO[P](O)(O)=O)C3)c[nH]c12; Nc1ncnc2c (CN3C[C@H](O)[C@@H](CO[P](O)(O)=O)C3)c[n H]c12; c1c(c2c([nH]1)c(ncn2)N)CN3CC(C(C3 )O)COP(=O)(O)O; O=P(O)(O)OCC1CN(Cc2c[NH] c3c2ncnc3N)CC1O |
{(3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-hydroxypyrrolidin-3-yl}methyl dihydrogen phosphate |
| 13861 |  A1BBF |
4 | C12 H19 N2 O6 P | InChI=1S/C12H19N2O6P/c15- 7-10-1-9(2-13-3-10)4-14-5 -11(12(16)6-14)8-20-21(17 ,18)19/h1-3,11-12,15-16H, 4-8H2,(H2,17,18,19)/t11-, 12+/m1/s1; SZNYLPNTDKRZQR-NEPJUHHUSA-N |
c1c(cncc1CO)CN2CC(C(C2)O)COP(=O)(O)O; OC c1cncc(CN2C[C@H](O)[C@@H](CO[P](O)(O)=O) C2)c1; OCc1cncc(CN2C[CH](O)[CH](CO[P](O) (O)=O)C2)c1; O=P(O)(O)OCC1CN(Cc2cncc(CO) c2)CC1O; c1c(cncc1CO)CN2C[C@@H]([C@H](C2 )O)COP(=O)(O)O |
[(3R,4R)-4-hydroxy-1-{[5-(hydroxymethyl)pyridin-3-yl]methyl}pyrrolidin-3-yl]methyl dihydrogen phosphate |
| 13862 |  A1BBG |
14 | C45 H85 O19 P3 | InChI=1S/C45H85O19P3/c1-3 -5-7-9-11-13-15-17-19-21- 23-25-27-29-31-33-38(46)5 9-35-37(61-39(47)34-32-30 -28-26-24-22-20-18-16-14- 12-10-8-6-4-2)36-60-67(57 ,58)64-43-40(48)41(49)44( 62-65(51,52)53)45(42(43)5 0)63-66(54,55)56/h17-20,3 7,40-45,48-50H,3-16,21-36 H2,1-2H3,(H,57,58)(H2,51, 52,53)(H2,54,55,56)/b19-1 7-,20-18-/t37-,40-,41+,42 +,43-,44-,45-/m1/s1; IGQSAMXNWMLOOS-GGDMTQDZSA-N |
OP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)OCC(COC(= O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C \CCCCCCCC)C(O)C1OP(=O)(O)O; CCCCCCCC/C=C \CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[ C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O) (O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC/C=C\CC CCCCCC; CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(= O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O) O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC; CCCCCCCC C=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1 [CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P ](O)(O)=O)[CH]1O)OC(=O)CCCCCCCC=CCCCCCCC C; CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P ](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O [P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O)O C(=O)CCCCCCC\C=C/CCCCCCCC |
(2R)-3-{[(S)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl di[(9Z)-octadec-9-enoate]; dioleylphosphatidylinositol-4,5-bisphosphate |
| 13863 |  A1BBH |
6 | C45 H85 O19 P3 | InChI=1S/C45H85O19P3/c1-3 -5-7-9-11-13-15-17-19-21- 23-25-27-29-31-33-38(46)5 9-35-37(61-39(47)34-32-30 -28-26-24-22-20-18-16-14- 12-10-8-6-4-2)36-60-67(57 ,58)64-45-41(49)43(62-65( 51,52)53)40(48)44(42(45)5 0)63-66(54,55)56/h17-20,3 7,40-45,48-50H,3-16,21-36 H2,1-2H3,(H,57,58)(H2,51, 52,53)(H2,54,55,56)/b19-1 7-,20-18-/t37-,40-,41-,42 -,43-,44+,45-/m1/s1; NCQJPYRCYOFNGI-BVBQJIMISA-N |
OP(=O)(OC1C(O)C(OP(=O)(O)O)C(O)C(OP(=O)( O)O)C1O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC) OC(=O)CCCCCCC/C=C\CCCCCCCC; CCCCCCCCC=CC CCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O) OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCCCCCCC =CCCCCCCCC; CCCCCCCC/C=C\CCCCCCCC(=O)OC[ C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([ C@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)C CCCCCC/C=C\CCCCCCCC; CCCCCCCCC=CCCCCCCCC (=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH] (O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[ CH]1O)OC(=O)CCCCCCCC=CCCCCCCCC; CCCCCCCC \C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C @H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O) [C@@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCC C\C=C/CCCCCCCC |
(2R)-3-{[(R)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl di[(9Z)-octadec-9-enoate]; dioleylphosphatidylinositol-3,5-bisphosphate |
| 13864 |  A1BBI |
1 | C12 H16 N4 O2 | InChI=1S/C12H16N4O2/c17-1 2(3-1-5-18-7-12)6-14-11-9 -2-4-13-10(9)15-8-16-11/h 2,4,8,17H,1,3,5-7H2,(H2,1 3,14,15,16)/t12-/m1/s1; ZZAXDKBDCWMESR-GFCCVEGCSA-N |
O[C@]1(CCCOC1)CNc2ncnc3[nH]ccc23; OC1(CN c2ncnc3[NH]ccc32)CCCOC1; c1c[nH]c2c1c(nc n2)NCC3(CCCOC3)O; c1c[nH]c2c1c(ncn2)NC[C @@]3(CCCOC3)O; O[C]1(CCCOC1)CNc2ncnc3[nH ]ccc23 |
(3R)-3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-3-ol |
| 13865 |  A1BBJ |
1 | C14 H20 N4 O | InChI=1S/C14H20N4O/c1-10- 2-5-14(19,6-3-10)8-16-13- 11-4-7-15-12(11)17-9-18-1 3/h4,7,9-10,19H,2-3,5-6,8 H2,1H3,(H2,15,16,17,18)/t 10-,14-; JKHHPUMKDNSMRX-YPFXGUDJSA-N |
CC1CCC(O)(CC1)CNc1ncnc2[NH]ccc21; CC1CCC (CC1)(CNc2c3cc[nH]c3ncn2)O; C[CH]1CC[C]( O)(CC1)CNc2ncnc3[nH]ccc23; C[C@H]1CC[C@] (O)(CC1)CNc2ncnc3[nH]ccc23 |
(1r,4r)-4-methyl-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol |
| 13866 |  A1BBK |
1 | C13 H16 N4 O2 | InChI=1S/C13H16N4O2/c18-1 3(6-19-9-3-8(13)4-9)5-15- 12-10-1-2-14-11(10)16-7-1 7-12/h1-2,7-9,18H,3-6H2,( H2,14,15,16,17)/t8-,9+,13 -/m0/s1; GFKKKQMMGGHAGZ-RWEMILLDSA-N |
O[C]1(CNc2ncnc3[nH]ccc23)COC4CC1C4; OC1( CNc2ncnc3[NH]ccc32)COC2CC1C2; c1c[nH]c2c 1c(ncn2)NCC3(COC4CC3C4)O; c1c[nH]c2c1c(n cn2)NC[C@@]3(COC4CC3C4)O; O[C@@]1(CNc2nc nc3[nH]ccc23)COC4CC1C4 |
(1R,4S,5R)-4-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-2-oxabicyclo[3.1.1]heptan-4-ol |
| 13867 |  A1BBL |
1 | C12 H16 N4 O2 | InChI=1S/C12H16N4O2/c17-1 2(2-5-18-6-3-12)7-14-11-9 -1-4-13-10(9)15-8-16-11/h 1,4,8,17H,2-3,5-7H2,(H2,1 3,14,15,16); MPWBIUQYRNFWMN-UHFFFAOYSA-N |
OC1(CCOCC1)CNc2ncnc3[nH]ccc23; OC1(CNc2n cnc3[NH]ccc32)CCOCC1; c1c[nH]c2c1c(ncn2) NCC3(CCOCC3)O |
4-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-4-ol |
| 13868 |  A1BBM |
1 | C12 H16 N4 O S | InChI=1S/C12H16N4OS/c17-1 2(2-5-18-6-3-12)7-14-11-9 -1-4-13-10(9)15-8-16-11/h 1,4,8,17H,2-3,5-7H2,(H2,1 3,14,15,16); DEWVBRBZEUSCAS-UHFFFAOYSA-N |
c1c[nH]c2c1c(ncn2)NCC3(CCSCC3)O; OC1(CCS CC1)CNc2ncnc3[nH]ccc23; OC1(CNc2ncnc3[NH ]ccc32)CCSCC1 |
4-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}thian-4-ol |
| 13869 |  A1BBN |
1 | C15 H20 N4 O | InChI=1S/C15H20N4O/c20-15 (7-10-1-3-11(15)4-2-10)8- 17-14-12-5-6-16-13(12)18- 9-19-14/h5-6,9-11,20H,1-4 ,7-8H2,(H2,16,17,18,19)/t 10-,11+,15-/m0/s1; JKQJOCULWFLWGT-RWSFTLGLSA-N |
OC1(CC2CCC1CC2)CNc1ncnc2[NH]ccc21; O[C@] 1(CNc2ncnc3[nH]ccc23)CC4CCC1CC4; c1c[nH] c2c1c(ncn2)NCC3(CC4CCC3CC4)O; c1c[nH]c2c 1c(ncn2)NC[C@]3(CC4CCC3CC4)O; O[C]1(CNc2 ncnc3[nH]ccc23)CC4CCC1CC4 |
(1R,2R,4S)-2-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}bicyclo[2.2.2]octan-2-ol |
| 13870 |  A1BBO |
1 | C12 H16 N4 O S | InChI=1S/C12H16N4OS/c17-1 2(3-1-5-18-7-12)6-14-11-9 -2-4-13-10(9)15-8-16-11/h 2,4,8,17H,1,3,5-7H2,(H2,1 3,14,15,16)/t12-/m1/s1; NIDUTKUPORUTSY-GFCCVEGCSA-N |
c1c[nH]c2c1c(ncn2)NC[C@@]3(CCCSC3)O; OC1 (CNc2ncnc3[NH]ccc32)CCCSC1; O[C]1(CCCSC1 )CNc2ncnc3[nH]ccc23; O[C@]1(CCCSC1)CNc2n cnc3[nH]ccc23; c1c[nH]c2c1c(ncn2)NCC3(CC CSC3)O |
(3R)-3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}thian-3-ol |
| 13871 |  A1BBP |
1 | C14 H17 F3 N4 O | InChI=1S/C14H17F3N4O/c15- 14(16,17)9-2-1-4-13(22,6- 9)7-19-12-10-3-5-18-11(10 )20-8-21-12/h3,5,8-9,22H, 1-2,4,6-7H2,(H2,18,19,20, 21)/t9-,13+/m1/s1; UCRFIFZIBZNWNI-RNCFNFMXSA-N |
FC(F)(F)C1CCCC(O)(C1)CNc1ncnc2[NH]ccc21; c1c[nH]c2c1c(ncn2)NCC3(CCCC(C3)C(F)(F)F )O; O[C]1(CCC[CH](C1)C(F)(F)F)CNc2ncnc3[ nH]ccc23; c1c[nH]c2c1c(ncn2)NC[C@@]3(CCC [C@H](C3)C(F)(F)F)O; O[C@]1(CCC[C@H](C1) C(F)(F)F)CNc2ncnc3[nH]ccc23 |
(1S,3R)-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-3-(trifluoromethyl)cyclohexan-1-ol |
| 13872 |  A1BBQ |
1 | C13 H18 N4 O2 | InChI=1S/C13H18N4O2/c1-17 (8-13(18)3-6-19-7-4-13)12 -10-2-5-14-11(10)15-9-16- 12/h2,5,9,18H,3-4,6-8H2,1 H3,(H,14,15,16); OWSMWSCWTSFDHR-UHFFFAOYSA-N |
OC1(CN(C)c2ncnc3[NH]ccc32)CCOCC1; CN(CC1 (O)CCOCC1)c2ncnc3[nH]ccc23; CN(CC1(CCOCC 1)O)c2c3cc[nH]c3ncn2 |
4-{[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-4-ol |
| 13873 |  A1BBR |
2 | C14 H20 N4 O | InChI=1S/C14H20N4O/c1-14( 2)4-6-18(10(7-14)8-19)13- 11-3-5-15-12(11)16-9-17-1 3/h3,5,9-10,19H,4,6-8H2,1 -2H3,(H,15,16,17)/t10-/m0 /s1; LPPLNLCPVJHQTI-JTQLQIEISA-N |
CC1(C)CCN([C@H](CO)C1)c2ncnc3[nH]ccc23; CC1(CCN(C(C1)CO)c2c3cc[nH]c3ncn2)C; CC1( C)CCN([CH](CO)C1)c2ncnc3[nH]ccc23; OCC1C C(C)(C)CCN1c1ncnc2[NH]ccc12; CC1(CCN([C@ @H](C1)CO)c2c3cc[nH]c3ncn2)C |
[(2S)-4,4-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol |
| 13874 |  A1BBS |
1 | C13 H16 N4 O | InChI=1S/C13H16N4O/c18-10 -2-1-8-4-6-17(11(8)10)13- 9-3-5-14-12(9)15-7-16-13/ h3,5,7-8,10-11,18H,1-2,4, 6H2,(H,14,15,16)/t8-,10-, 11+/m0/s1; HFJBSPXTGIAUDA-INTQDDNPSA-N |
c1c[nH]c2c1c(ncn2)N3CCC4C3C(CC4)O; O[CH] 1CC[CH]2CCN([CH]12)c3ncnc4[nH]ccc34; O[C @H]1CC[C@H]2CCN([C@@H]12)c3ncnc4[nH]ccc3 4; c1c[nH]c2c1c(ncn2)N3CC[C@H]4[C@@H]3[C @H](CC4)O; OC1CCC2CCN(c3ncnc4[NH]ccc34)C 12 |
(3aS,6S,6aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydrocyclopenta[b]pyrrol-6-ol |
| 13875 |  A1BBT |
1 | C12 H14 N4 O | InChI=1S/C12H14N4O/c17-7- 9-3-1-2-6-16(9)12-10-4-5- 13-11(10)14-8-15-12/h1,3- 5,8-9,17H,2,6-7H2,(H,13,1 4,15)/t9-/m0/s1; CNRYQVWOBWHMPI-VIFPVBQESA-N |
OC[C@@H]1C=CCCN1c2ncnc3[nH]ccc23; OC[CH] 1C=CCCN1c2ncnc3[nH]ccc23; OCC1C=CCCN1c1n cnc2[NH]ccc12; c1c[nH]c2c1c(ncn2)N3CCC=C C3CO; c1c[nH]c2c1c(ncn2)N3CCC=C[C@H]3CO |
[(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,5,6-tetrahydropyridin-2-yl]methanol |
| 13876 |  A1BBU |
1 | C14 H20 N4 | InChI=1S/C14H20N4/c1-14(2 ,3)11-5-4-8-18(11)13-10-6 -7-15-12(10)16-9-17-13/h6 -7,9,11H,4-5,8H2,1-3H3,(H ,15,16,17)/t11-/m1/s1; CHGBUHKNNWXXTP-LLVKDONJSA-N |
CC(C)(C)[C@H]1CCCN1c2c3cc[nH]c3ncn2; CC( C)(C)[CH]1CCCN1c2ncnc3[nH]ccc23; CC(C)(C )C1CCCN1c1ncnc2[NH]ccc12; CC(C)(C)[C@H]1 CCCN1c2ncnc3[nH]ccc23; CC(C)(C)C1CCCN1c2 c3cc[nH]c3ncn2 |
4-[(2R)-2-tert-butylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine |
| 13877 |  A1BBV |
2 | C26 H23 N3 O3 | InChI=1S/C26H23N3O3/c1-32 -25-20(9-5-10-21(25)17-27 )16-24(30)28-22-12-13-23- 19(15-22)11-6-14-29(23)26 (31)18-7-3-2-4-8-18/h2-5, 7-10,12-13,15H,6,11,14,16 H2,1H3,(H,28,30); FBPFRQJGDYZWBK-UHFFFAOYSA-N |
COc1c(CC(=O)Nc2ccc3N(CCCc3c2)C(=O)c4cccc c4)cccc1C#N; COc1c(cccc1C#N)CC(=O)Nc2ccc 3c(c2)CCCN3C(=O)c4ccccc4; N#Cc1cccc(CC(= O)Nc2ccc3c(CCCN3C(=O)c3ccccc3)c2)c1OC |
N-(1-benzoyl-1,2,3,4-tetrahydroquinolin-6-yl)-2-(3-cyano-2-methoxyphenyl)acetamide |
| 13878 |  A1BBW |
1 | C25 H19 N5 O | InChI=1S/C25H19N5O/c26-14 -17-4-3-6-20-19(17)12-13- 23(20)30-25(31)16-8-10-18 (11-9-16)29-24-21-5-1-2-7 -22(21)27-15-28-24/h1-11, 15,23H,12-13H2,(H,30,31)( H,27,28,29)/t23-/m1/s1; PHHSGPIPVMRBMQ-HSZRJFAPSA-N |
c1ccc2c(c1)c(ncn2)Nc3ccc(cc3)C(=O)N[C@@H ]4CCc5c4cccc5C#N; c1ccc2c(c1)c(ncn2)Nc3c cc(cc3)C(=O)NC4CCc5c4cccc5C#N; O=C(N[CH] 1CCc2c(cccc12)C#N)c3ccc(Nc4ncnc5ccccc45) cc3; N#Cc1cccc2c1CCC2NC(=O)c1ccc(cc1)Nc1 ncnc2ccccc21; O=C(N[C@@H]1CCc2c(cccc12)C #N)c3ccc(Nc4ncnc5ccccc45)cc3 |
N-[(1R)-4-cyano-2,3-dihydro-1H-inden-1-yl]-4-[(quinazolin-4-yl)amino]benzamide |
| 13879 |  A1BBX |
1 | C12 H16 N4 O | InChI=1S/C12H16N4O/c17-7- 9-3-1-2-6-16(9)12-10-4-5- 13-11(10)14-8-15-12/h4-5, 8-9,17H,1-3,6-7H2,(H,13,1 4,15)/t9-/m1/s1; FXSPEZBKQFGEDH-SECBINFHSA-N |
OCC1CCCCN1c1ncnc2[NH]ccc12; c1c[nH]c2c1c (ncn2)N3CCCC[C@@H]3CO; OC[CH]1CCCCN1c2nc nc3[nH]ccc23; OC[C@H]1CCCCN1c2ncnc3[nH]c cc23; c1c[nH]c2c1c(ncn2)N3CCCCC3CO |
[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol |
| 13880 |  A1BBY |
1 | C10 H14 N4 O | InChI=1S/C10H14N4O/c1-6(7 (2)15)14-10-8-3-4-11-9(8) 12-5-13-10/h3-7,15H,1-2H3 ,(H2,11,12,13,14)/t6-,7+/ m1/s1; NQVAINCTHXPPAZ-RQJHMYQMSA-N |
CC(C(C)O)Nc1c2cc[nH]c2ncn1; C[CH](O)[CH] (C)Nc1ncnc2[nH]ccc12; C[C@H]([C@H](C)O)N c1c2cc[nH]c2ncn1; C[C@H](O)[C@@H](C)Nc1n cnc2[nH]ccc12; CC(O)C(C)Nc1ncnc2[NH]ccc2 1 |
(2S,3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-2-ol |
| 13881 |  A1BBZ |
1 | C10 H14 N4 O | InChI=1S/C10H14N4O/c1-6(7 (2)15)14-10-8-3-4-11-9(8) 12-5-13-10/h3-7,15H,1-2H3 ,(H2,11,12,13,14)/t6-,7-/ m1/s1; NQVAINCTHXPPAZ-RNFRBKRXSA-N |
CC(C(C)O)Nc1c2cc[nH]c2ncn1; C[CH](O)[CH] (C)Nc1ncnc2[nH]ccc12; C[C@@H](O)[C@@H](C )Nc1ncnc2[nH]ccc12; C[C@H]([C@@H](C)O)Nc 1c2cc[nH]c2ncn1; CC(O)C(C)Nc1ncnc2[NH]cc c21 |
(2R,3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-2-ol |
| 13882 |  A1BC0 |
0 | C5 H12 N2 O S | InChI=1S/C5H12N2OS/c1-7(2 )5(8)4(6)3-9/h4,9H,3,6H2, 1-2H3/t4-/m0/s1; QOOXVHYRBXEIIT-BYPYZUCNSA-N |
CN(C)C(=O)[C@H](CS)N; CN(C)C(=O)C(CS)N; CN(C)C(=O)[CH](N)CS; CN(C)C(=O)[C@@H](N) CS; CN(C)C(=O)C(N)CS |
N,N-dimethyl-L-cysteinamide |
| 13883 |  A1BC2 CHEMBL275628 |
1 | C10 H11 F N2 | InChI=1S/C10H11FN2/c11-8- 1-2-10-9(5-8)7(3-4-12)6-1 3-10/h1-2,5-6,13H,3-4,12H 2; ZKIORVIXEWIOGB-UHFFFAOYSA-N |
NCCc1c[nH]c2ccc(F)cc12; c1cc2c(cc1F)c(c[ nH]2)CCN; Fc1cc2c(cc1)[NH]cc2CCN |
2-(5-fluoro-1H-indol-3-yl)ethan-1-amine |
| 13884 |  A1BC3 |
1 | C11 H11 N O | InChI=1S/C11H11NO/c1-8-6- 9(7-13)10-4-2-3-5-11(10)1 2-8/h2-6,13H,7H2,1H3; MNDWQNXETQDJMZ-UHFFFAOYSA-N |
OCc1cc(C)nc2ccccc12; Cc1cc(c2ccccc2n1)CO ; Cc1cc(CO)c2ccccc2n1 |
(2-methylquinolin-4-yl)methanol |
| 13885 |  A1BC5 |
0 | C8 H16 N4 O5 | InChI=1S/C8H16N4O5/c9-4(8 (16)17)1-11-6(14)2-12-7(1 5)5(10)3-13/h4-5,13H,1-3, 9-10H2,(H,11,14)(H,12,15) (H,16,17)/t4-,5-/m0/s1; AIZJRGKGNVWXDI-WHFBIAKZSA-N |
C(C(C(=O)O)N)NC(=O)CNC(=O)C(CO)N; N[C@@H ](CNC(=O)CNC(=O)[C@@H](N)CO)C(O)=O; C([C @@H](C(=O)O)N)NC(=O)CNC(=O)[C@H](CO)N; N [CH](CNC(=O)CNC(=O)[CH](N)CO)C(O)=O; O=C (NCC(=O)NCC(N)C(=O)O)C(N)CO |
L-seryl-N-[(2S)-2-amino-2-carboxyethyl]glycinamide |
| 13886 |  A1BC6 |
2 | C33 H42 N10 O17 P2 | InChI=1S/C33H42N10O17P2/c 1-14-6-17-18(7-15(14)2)42 (30-24(31(51)40-33(52)39- 30)41(17)5-4-16(3)35-8-22 (46)47)9-19(44)25(48)20(4 5)10-57-61(53,54)60-62(55 ,56)58-11-21-26(49)27(50) 32(59-21)43-13-38-23-28(3 4)36-12-37-29(23)43/h4-7, 12-13,19-21,25-27,32,44-4 5,48-50H,8-11H2,1-3H3,(H, 46,47)(H,53,54)(H,55,56)( H2,34,36,37)(H2,39,40,51, 52)/b5-4+,35-16?/t19-,20+ ,21+,25-,26+,27+,32+/m0/s 1; HREBZDJNCRSKBG-LHFUTWENSA-N |
O=C(O)C\N=C(\C)/C=C/N1c2cc(C)c(C)cc2N(CC (O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC2OC(n3c nc4c(N)ncnc43)C(O)C2O)C=2NC(=O)NC(=O)C1= 2; Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]( [C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H] ([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O) O)NC(=O)NC3=O)/C=C/C(=NCC(=O)O)C; CC(\C= C\N1c2cc(C)c(C)cc2N(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= C1C(=O)NC(=O)N6)=NCC(O)=O; Cc1cc2c(cc1C) N(C3=C(N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C (C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)N C3=O)C=CC(=NCC(=O)O)C; CC(C=CN1c2cc(C)c( C)cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O )O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n 4cnc5c(N)ncnc45)C6=C1C(=O)NC(=O)N6)=NCC( O)=O |
{[(3E)-4-{10-[(2S,3S,4R)-5-{[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-7,8-dimethyl-2,4-dioxo-2,3,4,10-tetrahydrobenzo[g]pteridin-5(1H)-yl}but-3-en-2-ylidene]amino}acetic acid (non-preferred name) |
| 13887 |  A1BC7 |
4 | C12 H15 N2 O7 P | InChI=1S/C12H15N2O7P/c1-3 -10(12(16)17)14-5-9-8(6-2 1-22(18,19)20)4-13-7(2)11 (9)15/h3-5,13,15H,1,6H2,2 H3,(H,16,17)(H2,18,19,20) /b9-5-,14-10+; LEPXTPTVSFKGPT-HMHNAJCMSA-N |
CC1=C(O)\C(=C/N=C(C=C)C(O)=O)C(=CN1)CO[P ](O)(O)=O; CC1=C(/C(=C\N=C(/C=C)\C(=O)O) /C(=CN1)COP(=O)(O)O)O; CC1=C(O)C(=CN=C(C =C)C(O)=O)C(=CN1)CO[P](O)(O)=O; O=C(O)C( \C=C)=N\C=C1/C(O)=C(C)NC=C1COP(=O)(O)O; CC1=C(C(=CN=C(C=C)C(=O)O)C(=CN1)COP(=O)( O)O)O |
(2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}but-3-enoic acid |
| 13888 |  A1BC8 |
5 | C12 H12 N4 O3 S | InChI=1S/C12H12N4O3S/c1-1 9-10-6-20-5-7(10)8-4-16(1 5-14-8)9-2-3-11(17)13-12( 9)18/h4-6,9H,2-3H2,1H3,(H ,13,17,18)/t9-/m0/s1; SKUSCUALKIOIST-VIFPVBQESA-N |
COc1cscc1c2cn(nn2)C3CCC(=O)NC3=O; COc1cs cc1c1nnn(c1)C1CCC(=O)NC1=O; COc1cscc1c2c n(nn2)[CH]3CCC(=O)NC3=O; COc1cscc1c2cn(n n2)[C@H]3CCC(=O)NC3=O |
(3S)-3-[(4M)-4-(4-methoxythiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-2,6-dione |
| 13889 |  A1BC9 |
0 | C27 H29 N4 O6 S | InChI=1S/C27H29N4O6S/c1-2 9(2)17-8-11-20-23(14-17)3 7-24-15-18(30(3)4)9-12-21 (24)25(20)22-13-16(27(33) 34)7-10-19(22)26(32)28-38 (35,36)31(5)6/h7-15H,1-6H 3,(H,28,32)(H,33,34); WYGUIDZIZZOQBY-UHFFFAOYSA-N |
CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(= O)N[S](=O)(=O)N(C)C)C(O)=O)=[N](C)C)c1; CN(C)c1ccc2c(c1)OC3=CC(=[N](C)C)C=CC3=C2 c4cc(ccc4C(=O)NS(=O)(=O)N(C)C)C(=O)O |
3-[3-(dimethylamino)-6-(dimethyl-$l^{4}-azanylidene)xanthen-9-yl]-4-(dimethylsulfamoylcarbamoyl)benzoic acid |
| 13890 |  A1BCA |
2 | C13 H15 N3 O2 | InChI=1S/C13H15N3O2/c17-1 1-13(15-12(18)14-11)6-7-1 6(9-13)8-10-4-2-1-3-5-10/ h1-5H,6-9H2,(H2,14,15,17, 18)/t13-/m0/s1; RZHBDUGHJGKVFY-ZDUSSCGKSA-N |
O=C1NC(=O)[C@@]2(CCN(Cc3ccccc3)C2)N1; O= C1NC(=O)NC21CCN(C2)Cc1ccccc1; c1ccc(cc1) CN2CCC3(C2)C(=O)NC(=O)N3; c1ccc(cc1)CN2C C[C@]3(C2)C(=O)NC(=O)N3; O=C1NC(=O)[C]2( CCN(Cc3ccccc3)C2)N1 |
(5S)-7-benzyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione |
| 13891 |  A1BCB |
2 | C13 H15 N O4 | InChI=1S/C13H15NO4/c1-3-1 7-13(16)9(2)14-10-6-4-5-7 -11(10)18-8-12(14)15/h4-7 ,9H,3,8H2,1-2H3/t9-/m1/s1; AQGBRBQIBKNJBS-SECBINFHSA-N |
CCOC(=O)C(C)N1c2ccccc2OCC1=O; O=C(OCC)C( C)N1c2ccccc2OCC1=O; CCOC(=O)[C@@H](C)N1c 2ccccc2OCC1=O; CCOC(=O)[CH](C)N1C(=O)COc 2ccccc12; CCOC(=O)[C@@H](C)N1C(=O)COc2cc ccc12 |
ethyl (2R)-2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoate |
| 13892 |  A1BCC |
1 | C10 H14 N4 O | InChI=1S/C10H14N4O/c1-10( 2,5-15)14-9-7-3-4-11-8(7) 12-6-13-9/h3-4,6,15H,5H2, 1-2H3,(H2,11,12,13,14); KMRBIQNMECSXEV-UHFFFAOYSA-N |
CC(C)(CO)Nc1c2cc[nH]c2ncn1; CC(C)(CO)Nc1 ncnc2[NH]ccc21; CC(C)(CO)Nc1ncnc2[nH]ccc 12 |
2-methyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
| 13893 |  A1BCD |
1 | C13 H18 N4 O | InChI=1S/C13H18N4O/c18-13 (5-2-1-3-6-13)8-15-12-10- 4-7-14-11(10)16-9-17-12/h 4,7,9,18H,1-3,5-6,8H2,(H2 ,14,15,16,17); MNUMSXXVBVMLQH-UHFFFAOYSA-N |
OC1(CCCCC1)CNc2ncnc3[nH]ccc23; OC1(CCCCC 1)CNc1ncnc2[NH]ccc21; c1c[nH]c2c1c(ncn2) NCC3(CCCCC3)O |
1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol |
| 13894 |  A1BCE |
2 | C13 H18 N4 O2 | InChI=1S/C13H18N4O2/c18-9 -1-4-13(19,5-2-9)7-15-12- 10-3-6-14-11(10)16-8-17-1 2/h3,6,8-9,18-19H,1-2,4-5 ,7H2,(H2,14,15,16,17)/t9- ,13-; LJDUYDRHBSCVTB-GMZHKTEUSA-N |
c1c[nH]c2c1c(ncn2)NCC3(CCC(CC3)O)O; O[C@ H]1CC[C@](O)(CC1)CNc2ncnc3[nH]ccc23; OC1 CCC(O)(CC1)CNc1ncnc2[NH]ccc21; O[CH]1CC[ C](O)(CC1)CNc2ncnc3[nH]ccc23 |
(1r,4r)-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexane-1,4-diol |
| 13895 |  A1BCF |
4 | C12 H14 N4 O2 S | InChI=1S/C12H14N4O2S/c1-3 -16-11(17)5-4-9(14-16)12( 18)15(2)8-10-13-6-7-19-10 /h4-7H,3,8H2,1-2H3; ZAZXYKHEXHZITN-UHFFFAOYSA-N |
CN(Cc1nccs1)C(=O)C=1C=CC(=O)N(CC)N=1; CC N1N=C(C=CC1=O)C(=O)N(C)Cc2sccn2; CCN1C(= O)C=CC(=N1)C(=O)N(C)Cc2nccs2 |
1-ethyl-N-methyl-6-oxo-N-[(1,3-thiazol-2-yl)methyl]-1,6-dihydropyridazine-3-carboxamide |
| 13896 |  A1BCG |
1 | C16 H15 N3 O3 | InChI=1S/C16H15N3O3/c1-11 -9-17-15-13(11)8-12(10-18 -15)16(21)22-7-6-19-5-3-2 -4-14(19)20/h2-5,8-10H,6- 7H2,1H3,(H,17,18); ZRILZYBLLVDYLN-UHFFFAOYSA-N |
Cc1c[NH]c2ncc(cc12)C(=O)OCCN1C=CC=CC1=O; Cc1c[nH]c2c1cc(cn2)C(=O)OCCN3C=CC=CC3=O ; Cc1c[nH]c2ncc(cc12)C(=O)OCCN3C=CC=CC3= O |
2-(2-oxopyridin-1(2H)-yl)ethyl 3-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate |
| 13897 |  A1BCH |
1 | C16 H13 Br F N3 O2 | InChI=1S/C16H13BrFN3O2/c1 -10(11-5-6-12(17)13(18)8- 11)16-19-14(20-23-16)9-21 -7-3-2-4-15(21)22/h2-8,10 H,9H2,1H3/t10-/m1/s1; MLFBKVSUVBBPBQ-SNVBAGLBSA-N |
C[C@@H](c1ccc(c(c1)F)Br)c2nc(no2)CN3C=CC =CC3=O; C[CH](c1onc(CN2C=CC=CC2=O)n1)c3c cc(Br)c(F)c3; C[C@H](c1onc(CN2C=CC=CC2=O )n1)c3ccc(Br)c(F)c3; Brc1ccc(cc1F)C(C)c1 nc(CN2C=CC=CC2=O)no1; CC(c1ccc(c(c1)F)Br )c2nc(no2)CN3C=CC=CC3=O |
1-({5-[(1R)-1-(4-bromo-3-fluorophenyl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1H)-one |
| 13898 |  A1BCI |
1 | C15 H12 I N3 O2 | InChI=1S/C15H12IN3O2/c16- 12-6-4-11(5-7-12)9-14-17- 13(18-21-14)10-19-8-2-1-3 -15(19)20/h1-8H,9-10H2; FNZVWTMSQIJAJD-UHFFFAOYSA-N |
c1cc(ccc1Cc2nc(no2)CN3C=CC=CC3=O)I; Ic1c cc(cc1)Cc1nc(CN2C=CC=CC2=O)no1; Ic1ccc(C c2onc(CN3C=CC=CC3=O)n2)cc1 |
1-({5-[(4-iodophenyl)methyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1H)-one |
| 13899 |  A1BCJ |
1 | C16 H14 Br N3 O2 | InChI=1S/C16H14BrN3O2/c1- 11(12-5-7-13(17)8-6-12)16 -18-14(19-22-16)10-20-9-3 -2-4-15(20)21/h2-9,11H,10 H2,1H3/t11-/m1/s1; ZJPFAOUKTOHHJM-LLVKDONJSA-N |
CC(c1ccc(cc1)Br)c2nc(no2)CN3C=CC=CC3=O; Brc1ccc(cc1)C(C)c1nc(CN2C=CC=CC2=O)no1; C[C@@H](c1ccc(Br)cc1)c2onc(CN3C=CC=CC3=O )n2; C[C@@H](c1ccc(cc1)Br)c2nc(no2)CN3C= CC=CC3=O; C[CH](c1ccc(Br)cc1)c2onc(CN3C= CC=CC3=O)n2 |
1-({5-[(1R)-1-(4-bromophenyl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1H)-one |
| 13900 |  A1BCK |
3 | C9 H11 N O3 S2 | InChI=1S/C9H11NO3S2/c11-9 (8-2-1-4-14-8)10-7-3-5-15 (12,13)6-7/h1-2,4,7H,3,5- 6H2,(H,10,11)/t7-/m0/s1; QZITWTJGIMOGOA-ZETCQYMHSA-N |
O=C(NC1CCS(=O)(=O)C1)c1cccs1; O=C(N[C@H] 1CC[S](=O)(=O)C1)c2sccc2; c1cc(sc1)C(=O) NC2CCS(=O)(=O)C2; c1cc(sc1)C(=O)N[C@H]2C CS(=O)(=O)C2; O=C(N[CH]1CC[S](=O)(=O)C1) c2sccc2 |
N-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]thiophene-2-carboxamide |
| 13901 |  A1BCM |
1 | C16 H16 N4 O | InChI=1S/C16H16N4O/c1-11- 4-2-3-5-13(11)9-15-19-16( 21-20-15)8-12-6-7-14(17)1 8-10-12/h2-7,10H,8-9H2,1H 3,(H2,17,18); LGBAWSHDCWXQBT-UHFFFAOYSA-N |
Nc1ccc(cn1)Cc1nc(Cc2ccccc2C)no1; Cc1cccc c1Cc2nc(on2)Cc3ccc(nc3)N; Cc1ccccc1Cc2no c(Cc3ccc(N)nc3)n2 |
5-({3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyridin-2-amine |
| 13902 |  A1BCN |
3 | C8 H6 N4 O2 S | InChI=1S/C8H6N4O2S/c13-5- 1-2-10-8(11-5)12-6(14)7-9 -3-4-15-7/h1-4H,(H2,10,11 ,12,13,14); KPMWYHPSMHMGDR-UHFFFAOYSA-N |
O=C(NC1=NC(=O)C=CN1)c1nccs1; c1csc(n1)C( =O)NC2=NC(=O)C=CN2; O=C(NC1=NC(=O)C=CN1) c2sccn2 |
N-(4-oxo-1,4-dihydropyrimidin-2-yl)-1,3-thiazole-2-carboxamide |
| 13903 |  A1BCO |
1 | C11 H11 N7 O S | InChI=1S/C11H11N7OS/c1-6- 7(2-3-12-6)11(19)13-4-9-1 4-8(5-20-9)10-15-17-18-16 -10/h2-3,5,12H,4H2,1H3,(H ,13,19)(H,15,16,17,18); HRUIIOCTLVUJFH-UHFFFAOYSA-N |
O=C(NCc1nc(cs1)c1n[NH]nn1)c1cc[NH]c1C; C c1c(cc[nH]1)C(=O)NCc2nc(cs2)c3n[nH]nn3; Cc1[nH]ccc1C(=O)NCc2scc(n2)c3n[nH]nn3 |
2-methyl-N-{[4-(2H-tetrazol-5-yl)-1,3-thiazol-2-yl]methyl}-1H-pyrrole-3-carboxamide |
| 13904 |  A1BCP |
1 | C17 H17 N3 O3 | InChI=1S/C17H17N3O3/c1-12 (13-6-8-14(22-2)9-7-13)17 -18-15(19-23-17)11-20-10- 4-3-5-16(20)21/h3-10,12H, 11H2,1-2H3/t12-/m0/s1; KBQAPTVUYHIUKH-LBPRGKRZSA-N |
COc1ccc(cc1)C(C)c1nc(CN2C=CC=CC2=O)no1; COc1ccc(cc1)[C@H](C)c2onc(CN3C=CC=CC3=O) n2; CC(c1ccc(cc1)OC)c2nc(no2)CN3C=CC=CC3 =O; C[C@@H](c1ccc(cc1)OC)c2nc(no2)CN3C=C C=CC3=O; COc1ccc(cc1)[CH](C)c2onc(CN3C=C C=CC3=O)n2 |
1-({5-[(1S)-1-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1H)-one |
| 13905 |  A1BCQ |
1 | C15 H12 Br N3 O2 | InChI=1S/C15H12BrN3O2/c16 -12-6-4-11(5-7-12)9-14-17 -13(18-21-14)10-19-8-2-1- 3-15(19)20/h1-8H,9-10H2; PXJNDDSPBMJTHG-UHFFFAOYSA-N |
Brc1ccc(Cc2onc(CN3C=CC=CC3=O)n2)cc1; Brc 1ccc(cc1)Cc1nc(CN2C=CC=CC2=O)no1; c1cc(c cc1Cc2nc(no2)CN3C=CC=CC3=O)Br |
1-({5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1H)-one |
| 13906 |  A1BCR |
2 | C9 H8 N4 O2 S | InChI=1S/C9H8N4O2S/c14-8- 2-1-6(12-13-8)3-10-9(15)7 -4-16-5-11-7/h1-2,4-5H,3H 2,(H,10,15)(H,13,14); WJZNUSUKVOWSTR-UHFFFAOYSA-N |
O=C1NN=C(CNC(=O)c2cscn2)C=C1; c1c(ncs1)C (=O)NCC2=NNC(=O)C=C2; O=C(NCC=1C=CC(=O)N N=1)c1cscn1 |
N-[(6-oxo-1,6-dihydropyridazin-3-yl)methyl]-1,3-thiazole-4-carboxamide |
| 13907 |  A1BCS |
2 | C18 H22 N3 O9 P | InChI=1S/C18H22N3O9P/c1-1 0-16(24)13(12(7-19-10)9-3 0-31(27,28)29)8-20-21-18( 2,17(25)26)6-11-3-4-14(22 )15(23)5-11/h3-5,7-8,21-2 4H,6,9H2,1-2H3,(H,25,26)( H2,27,28,29)/t18-/m0/s1; MRJFEJHXBDNBGU-SFHVURJKSA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)C=NNC(C)(Cc2ccc (c(c2)O)O)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O )c(C=NN[C](C)(Cc2ccc(O)c(O)c2)C(O)=O)c1O ; Cc1c(c(c(cn1)COP(=O)(O)O)C=NN[C@@](C)( Cc2ccc(c(c2)O)O)C(=O)O)O; Cc1ncc(CO[P](O )(O)=O)c(\C=N/N[C@@](C)(Cc2ccc(O)c(O)c2) C(O)=O)c1O; Oc1c(/C=N/NC(C)(Cc2ccc(O)c(O )c2)C(=O)O)c(cnc1C)COP(=O)(O)O |
(2S)-3-(3,4-dihydroxyphenyl)-2-[(2E)-2-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)hydrazin-1-yl]-2-methylpropanoic acid |
| 13908 |  A1BCT |
2 | C16 H18 Cl N5 O2 | InChI=1S/C16H18ClN5O2/c1- 2-14(23)22-3-4-24-8-13(22 )10-5-11(7-12(17)6-10)15- 19-9-20-16(18)21-15/h5-7, 9,13H,2-4,8H2,1H3,(H2,18, 19,20,21); HFRULTGTUQPJLO-UHFFFAOYSA-N |
CCC(=O)N1CCOCC1c2cc(cc(c2)Cl)c3ncnc(n3)N ; CCC(=O)N1CCOC[CH]1c2cc(Cl)cc(c2)c3ncnc (N)n3; CCC(=O)N1CCOC[C@H]1c2cc(cc(c2)Cl) c3ncnc(n3)N; O=C(CC)N1CCOCC1c1cc(cc(Cl)c 1)c1ncnc(N)n1; CCC(=O)N1CCOC[C@H]1c2cc(C l)cc(c2)c3ncnc(N)n3 |
1-{(3S)-3-[3-(4-amino-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholin-4-yl}propan-1-one |
| 13909 |  A1BCU |
4 | C14 H20 N2 O16 P2 | InChI=1S/C14H20N2O16P2/c1 7-5-3-28-13(11(22)8(5)19) 31-34(26,27)32-33(24,25)2 9-4-6-9(20)10(21)12(30-6) 16-2-1-7(18)15-14(16)23/h 1-2,6,8-13,19-22H,3-4H2,( H,24,25)(H,26,27)(H,15,18 ,23)/t6-,8+,9-,10-,11-,12 -,13-/m1/s1; URJZIQLTPCJVMW-QNSCKLTRSA-N |
C1C(=O)[C@@H]([C@H]([C@H](O1)OP(=O)(O)OP (=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3 C=CC(=O)NC3=O)O)O)O)O; O=C1C=CN(C(=O)N1) C1OC(COP(=O)(O)OP(=O)(O)OC2OCC(=O)C(O)C2 O)C(O)C1O; C1C(=O)C(C(C(O1)OP(=O)(O)OP(= O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)O) O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P]( O)(=O)O[P](O)(=O)O[C@H]2OCC(=O)[C@H](O)[ C@H]2O)N3C=CC(=O)NC3=O; O[CH]1[CH](O)[CH ](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[CH]2OCC (=O)[CH](O)[CH]2O)N3C=CC(=O)NC3=O |
(2R,3R,4R)-3,4-dihydroxy-5-oxooxan-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name); Uridine-diphosphate-4-keto-D-xylose |
| 13910 |  A1BCW |
2 | C21 H29 N3 O6 S | InChI=1S/C21H29N3O6S/c1-3 0-19-5-3-4-16-15(19)11-18 (23-16)21(27)24-17(10-13- 6-7-13)20(26)22-14(12-25) 8-9-31(2,28)29/h3-5,11,13 -14,17,23,25H,6-10,12H2,1 -2H3,(H,22,26)(H,24,27)/t 14-,17+/m1/s1; APWDEHAJEWMWEM-PBHICJAKSA-N |
COc1cccc2c1cc([nH]2)C(=O)NC(CC3CC3)C(=O) NC(CCS(=O)(=O)C)CO; CS(=O)(=O)CCC(CO)NC( =O)C(CC1CC1)NC(=O)c1cc2c(cccc2OC)[NH]1; COc1cccc2[nH]c(cc12)C(=O)N[CH](CC3CC3)C( =O)N[CH](CO)CC[S](C)(=O)=O; COc1cccc2[nH ]c(cc12)C(=O)N[C@@H](CC3CC3)C(=O)N[C@H]( CO)CC[S](C)(=O)=O; COc1cccc2c1cc([nH]2)C (=O)N[C@@H](CC3CC3)C(=O)N[C@@H](CCS(=O)( =O)C)CO |
N-[(2S)-3-cyclopropyl-1-{[(2R)-1-hydroxy-4-(methanesulfonyl)butan-2-yl]amino}-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide |
| 13911 |  A1BCX |
1 | C23 H30 N4 O5 | InChI=1S/C23H30N4O5/c1-32 -20-4-2-3-17-16(20)11-19( 26-17)23(31)27-18(9-13-5- 6-13)22(30)25-15(12-28)10 -14-7-8-24-21(14)29/h2-4, 11,13-15,18,26,28H,5-10,1 2H2,1H3,(H,24,29)(H,25,30 )(H,27,31)/t14-,15?,18+/m 1/s1; GUJIFRXGODKXNA-STGLDUPZSA-N |
COc1cccc2c1cc([nH]2)C(=O)N[C@@H](CC3CC3) C(=O)N[C@@H](C[C@H]4CCNC4=O)CO; COc1cccc 2c1cc([nH]2)C(=O)NC(CC3CC3)C(=O)NC(CC4CC NC4=O)CO; COc1cccc2[NH]c(cc12)C(=O)NC(CC 1CC1)C(=O)NC(CC1CCNC1=O)CO; COc1cccc2[nH ]c(cc12)C(=O)N[CH](CC3CC3)C(=O)N[CH](CO) C[CH]4CCNC4=O; COc1cccc2[nH]c(cc12)C(=O) N[C@@H](CC3CC3)C(=O)N[C@H](CO)C[C@H]4CCN C4=O |
N-[(2S)-3-cyclopropyl-1-({(2R)-1-hydroxy-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide |
| 13912 |  A1BCY |
2 | C21 H28 N4 O5 S | InChI=1S/C21H28N4O5S/c1-3 0-19-5-3-4-16-15(19)11-18 (24-16)21(27)25-17(10-13- 6-7-13)20(26)23-14(12-22) 8-9-31(2,28)29/h3-5,11-14 ,17,22,24H,6-10H2,1-2H3,( H,23,26)(H,25,27)/b22-12+ /t14-,17-/m0/s1; ULZDIEQSFFSWTK-RWPQHDDLSA-N |
COc1cccc2c1cc([nH]2)C(=O)NC(CC3CC3)C(=O) NC(CCS(=O)(=O)C)C=N; COc1cccc2c1cc([nH]2 )C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](CCS(=O )(=O)C)C=N; CS(=O)(=O)CCC(C=N)NC(=O)C(CC 1CC1)NC(=O)c1cc2c(cccc2OC)[NH]1; COc1ccc c2[nH]c(cc12)C(=O)N[CH](CC3CC3)C(=O)N[CH ](CC[S](C)(=O)=O)C=N; COc1cccc2[nH]c(cc1 2)C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](CC[S] (C)(=O)=O)C=N |
N-[(2S)-3-cyclopropyl-1-{[(1Z,2S)-1-imino-4-(methanesulfonyl)butan-2-yl]amino}-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide |
| 13913 |  A1BCZ |
2 | C23 H29 N5 O4 | InChI=1S/C23H29N5O4/c1-32 -20-4-2-3-17-16(20)11-19( 27-17)23(31)28-18(9-13-5- 6-13)22(30)26-15(12-24)10 -14-7-8-25-21(14)29/h2-4, 11-15,18,24,27H,5-10H2,1H 3,(H,25,29)(H,26,30)(H,28 ,31)/b24-12+/t14-,15+,18- /m0/s1; QDTAROKXABZFSB-MVUBUPFQSA-N |
COc1cccc2[NH]c(cc12)C(=O)NC(CC1CC1)C(=O) NC(CC1CCNC1=O)C=N; COc1cccc2c1cc([nH]2)C (=O)NC(CC3CC3)C(=O)NC(CC4CCNC4=O)C=N; CO c1cccc2c1cc([nH]2)C(=O)N[C@@H](CC3CC3)C( =O)N[C@@H](C[C@@H]4CCNC4=O)C=N; COc1cccc 2[nH]c(cc12)C(=O)N[C@@H](CC3CC3)C(=O)N[C @@H](C[C@@H]4CCNC4=O)C=N; COc1cccc2[nH]c (cc12)C(=O)N[CH](CC3CC3)C(=O)N[CH](C[CH] 4CCNC4=O)C=N |
N-[(2S)-3-cyclopropyl-1-({(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide |
| 13914 |  A1BD0 |
20 | C14 H23 N4 O7 P | InChI=1S/C14H23N4O7P/c1-9 -13(19)11(10(6-16-9)8-25- 26(22,23)24)7-17-18-12(14 (20)21)4-2-3-5-15/h6-7,12 ,18-19H,2-5,8,15H2,1H3,(H ,20,21)(H2,22,23,24); OUJFSRRLFCKCMC-UHFFFAOYSA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)C=NNC(CCCCN)C(= O)O)O; Cc1ncc(CO[P](O)(O)=O)c(\C=N\N[C@H ](CCCCN)C(O)=O)c1O; Oc1c(/C=N/NC(CCCCN)C (=O)O)c(cnc1C)COP(=O)(O)O; Cc1c(c(c(cn1) COP(=O)(O)O)/C=N/N[C@H](CCCCN)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(C=NN[CH](CCCCN)C( O)=O)c1O |
(2R)-6-amino-2-[(2E)-2-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)hydrazin-1-yl]hexanoic acid |
| 13915 |  A1BD1 |
20 | C14 H23 N4 O7 P | InChI=1S/C14H23N4O7P/c1-9 -13(19)11(10(6-16-9)8-25- 26(22,23)24)7-17-18-12(14 (20)21)4-2-3-5-15/h6-7,12 ,18-19H,2-5,8,15H2,1H3,(H ,20,21)(H2,22,23,24); OUJFSRRLFCKCMC-UHFFFAOYSA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)C=NNC(CCCCN)C(= O)O)O; Cc1ncc(CO[P](O)(O)=O)c(\C=N\N[C@@ H](CCCCN)C(O)=O)c1O; Oc1c(/C=N/NC(CCCCN) C(=O)O)c(cnc1C)COP(=O)(O)O; Cc1ncc(CO[P] (O)(O)=O)c(C=NN[CH](CCCCN)C(O)=O)c1O; Cc 1c(c(c(cn1)COP(=O)(O)O)/C=N/N[C@@H](CCCC N)C(=O)O)O |
(2R)-6-amino-2-[(2E)-2-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)hydrazin-1-yl]hexanoic acid |
| 13916 |  A1BD2 CHEMBL1488819 |
8 | C10 H14 N4 O4 | InChI=1S/C10H14N4O4/c1-12 -8-7(9(17)13(2)10(12)18)1 4(5-11-8)3-6(16)4-15/h5-6 ,15-16H,3-4H2,1-2H3/t6-/m 1/s1; KSCFJBIXMNOVSH-ZCFIWIBFSA-N |
CN1c2c(n(cn2)CC(CO)O)C(=O)N(C1=O)C; CN1c 2c(n(cn2)C[C@H](CO)O)C(=O)N(C1=O)C; CN1C (=O)N(C)c2ncn(C[C@@H](O)CO)c2C1=O; CN1C( =O)N(C)c2ncn(C[CH](O)CO)c2C1=O; OCC(O)Cn 1cnc2c1C(=O)N(C)C(=O)N2C |
dyphylline |
| 13917 |  A1BD3 CHEMBL279898 DB00824 |
4 | C8 H10 N4 O2 | InChI=1S/C8H10N4O2/c1-2-3 -12-6-5(9-4-10-6)7(13)11- 8(12)14/h4H,2-3H2,1H3,(H, 9,10)(H,11,13,14); SIQPXVQCUCHWDI-UHFFFAOYSA-N |
CCCN1C(=O)NC(=O)c2[nH]cnc12; CCCN1c2c([n H]cn2)C(=O)NC1=O; O=C1NC(=O)N(CCC)c2nc[N H]c21 |
enprofylline |
| 13918 |  A1BD4 CHEMBL1467 DB00437 |
4 | C5 H4 N4 O | InChI=1S/C5H4N4O/c10-5-3- 1-8-9-4(3)6-2-7-5/h1-2H,( H2,6,7,8,9,10); OFCNXPDARWKPPY-UHFFFAOYSA-N |
O=C1NC=Nc2n[nH]cc12; c1c2c(n[nH]1)N=CNC2 =O; O=C1NC=Nc2n[NH]cc12 |
allopurinol |
| 13919 |  A1BD5 |
8 | C8 H5 N3 O4 | InChI=1S/C8H5N3O4/c12-6-4 -1-3(7(13)14)2-9-5(4)10-8 (15)11-6/h1-2H,(H,13,14)( H2,9,10,11,12,15); PCCNUUFPHRNLKB-UHFFFAOYSA-N |
OC(=O)c1cnc2NC(=O)NC(=O)c2c1; c1c(cnc2c1 C(=O)NC(=O)N2)C(=O)O; O=C(O)c1cnc2NC(=O) NC(=O)c2c1 |
oxopyricid |
| 13920 |  A1BD6 |
2 | C28 H46 O9 | InChI=1S/C28H46O9/c1-18(1 6-14-12-10-8-6-5-7-9-11-1 3-15-17-28(2,3)4)19(29)20 (30)21(31)22(32)23(33)26- 24(34)25(35)27(36)37-26/h 7-14,18-26,29-35H,5-6,15- 17H2,1-4H3/b9-7+,10-8+,13 -11-,14-12+/t18-,19-,20+, 21+,22-,23-,24-,25-,26+/m 1/s1; YHNIVBVCOOBXOO-SUEHOWAPSA-N |
CC(CC=CC=CCCC=CC=CCCC(C)(C)C)C(C(C(C(C(C 1C(C(C(=O)O1)O)O)O)O)O)O)O; C[C@H](C/C=C /C=C/CC\C=C\C=C/CCC(C)(C)C)[C@@H](O)[C@H ](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC( =O)[C@H](O)[C@H]1O; OC1C(=O)OC(C(O)C(O)C (O)C(O)C(O)C(C)C\C=C\C=C\CC\C=C\C=C/CCC( C)(C)C)C1O; C[C@H](C/C=C/C=C/CC/C=C/C=C\ CCC(C)(C)C)[C@H]([C@@H]([C@@H]([C@H]([C@ H]([C@H]1[C@@H]([C@H](C(=O)O1)O)O)O)O)O) O)O; C[CH](CC=CC=CCCC=CC=CCCC(C)(C)C)[CH ](O)[CH](O)[CH](O)[CH](O)[CH](O)[CH]1OC( =O)[CH](O)[CH]1O |
(3R,4R,5S)-3,4-dihydroxy-5-[(1R,2R,3S,4S,5R,6R,8E,10E,14E,16Z)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-8,10,14,16-tetraen-1-yl]oxolan-2-one |
| 13921 |  A1BD8 |
3 | C17 H21 Cl N2 O | InChI=1S/C17H21ClN2O/c18- 14-3-1-2-4-15(14)19-20-16 (21)17-8-11-5-12(9-17)7-1 3(6-11)10-17/h1-4,11-13,1 9H,5-10H2,(H,20,21)/t11-, 12+,13-,17-; MRUZONZFWMDWAL-FBBPANFNSA-N |
Clc1ccccc1NNC(=O)C23CC4CC(CC(C4)C2)C3; c 1ccc(c(c1)NNC(=O)C23CC4CC(C2)CC(C4)C3)Cl ; Clc1ccccc1NNC(=O)C12CC3CC(CC(C1)C3)C2 |
(3s,5s,7s)-N'-(2-chlorophenyl)adamantane-1-carbohydrazide |
| 13922 |  A1BD9 |
3 | C21 H27 Cl N2 O | InChI=1S/C21H27ClN2O/c1-1 7-9-13-10-18(17,2)20(4)12 -21(13,11-19(17,20)3)16(2 5)24-23-15-8-6-5-7-14(15) 22/h5-8,13,23H,9-12H2,1-4 H3,(H,24,25)/t13-,17+,18- ,19+,20-,21-; QIIVRWPXXLVVLA-RWMHZFLXSA-N |
CC12CC3CC1(C4(C2(CC3(C4)C(=O)NNc5ccccc5C l)C)C)C; C[C]12CC3C[C]1(C)[C]4(C)CC3(C[C ]24C)C(=O)NNc5ccccc5Cl; Clc1ccccc1NNC(=O )C12CC3(C)C4(C)CC2CC4(C)C3(C)C1; C[C@@]1 2CC3C[C@]1(C)[C@]4(C)CC3(C[C@]24C)C(=O)N Nc5ccccc5Cl; C[C@@]12CC3C[C@@]1([C@]4([C @@]2(CC3(C4)C(=O)NNc5ccccc5Cl)C)C)C |
(1s,3R,4R,6r,8S,9S)-N'-(2-chlorophenyl)-3,4,8,9-tetramethyltetracyclo[4.4.0.0~3,9~.0~4,8~]decane-1-carbohydrazide |
| 13923 |  A1BDA |
1 | C9 H7 Cl O | InChI=1S/C9H7ClO/c10-7-2- 3-8-6(5-7)1-4-9(8)11/h2-3 ,5H,1,4H2; MEDSHTHCZIOVPU-UHFFFAOYSA-N |
c1cc2c(cc1Cl)CCC2=O; Clc1ccc2C(=O)CCc2c1 | 5-chloro-2,3-dihydro-1H-inden-1-one; 5-chloro-1-indanone |
| 13924 |  A1BDB CHEMBL77484 |
2 | C6 H11 N O2 | InChI=1S/C6H11NO2/c8-6(9) 5-2-1-3-7-4-5/h5,7H,1-4H2 ,(H,8,9)/t5-/m0/s1; XJLSEXAGTJCILF-YFKPBYRVSA-N |
O=C(O)C1CCCNC1; C1C[C@@H](CNC1)C(=O)O; C 1CC(CNC1)C(=O)O; OC(=O)[CH]1CCCNC1; OC(= O)[C@H]1CCCNC1 |
(3S)-piperidine-3-carboxylic acid |
| 13925 |  A1BDC |
8 | C13 H17 N2 O7 P | InChI=1S/C13H17N2O7P/c1-3 -4-11(13(17)18)15-6-10-9( 7-22-23(19,20)21)5-14-8(2 )12(10)16/h3-6,14,16H,7H2 ,1-2H3,(H,17,18)(H2,19,20 ,21)/b4-3+,10-6-,15-11+; FKDLHLZQTNPLRB-ZMCOGPLKSA-N |
O=C(O)C(\C=C\C)=N\C=C1/C(O)=C(C)NC=C1COP (=O)(O)O; C/C=C/C(=N\C=C/1\C(=CNC(=C1O)C )COP(=O)(O)O)/C(=O)O; CC=CC(=NC=C1C(=CNC (=C1O)C)COP(=O)(O)O)C(=O)O; CC=CC(=NC=C1 C(=C(C)NC=C1CO[P](O)(O)=O)O)C(O)=O; C\C= C\C(=N/C=C/1C(=C(C)NC=C/1CO[P](O)(O)=O)O )C(O)=O |
(2E,3E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pent-3-enoic acid |
| 13926 |  A1BDD CHEMBL294431 |
5 | C8 H10 O2 | InChI=1S/C8H10O2/c1-10-8- 4-2-7(6-9)3-5-8/h2-5,9H,6 H2,1H3; MSHFRERJPWKJFX-UHFFFAOYSA-N |
COc1ccc(CO)cc1; COc1ccc(cc1)CO | (4-methoxyphenyl)methanol |
| 13927 |  A1BDE |
0 | C9 H19 N3 O4 | InChI=1S/C9H19N3O4/c10-6( 9(15)16)3-1-2-4-12-8(14)7 (11)5-13/h6-7,13H,1-5,10- 11H2,(H,12,14)(H,15,16)/t 6-,7-/m0/s1; XMXRWVAGRXQGGI-BQBZGAKWSA-N |
C(CCNC(=O)C(CO)N)CC(C(=O)O)N; N[CH](CO)C (=O)NCCCC[CH](N)C(O)=O; C(CCNC(=O)[C@H]( CO)N)C[C@@H](C(=O)O)N; N[C@@H](CO)C(=O)N CCCC[C@H](N)C(O)=O; O=C(NCCCCC(N)C(=O)O) C(N)CO |
N~6~-L-seryl-L-lysine |
| 13928 |  A1BDF |
1 | C9 H11 N3 | InChI=1S/C9H11N3/c1-2-8-7 -4-10-5-11-9(7)3-6(1)12-8 /h4-6,8,12H,1-3H2; OTYQMHKAYHPBDY-UHFFFAOYSA-N |
c1c2c(ncn1)CC3CCC2N3; C1C[C@H]2N[C@@H]1C c3ncncc23; c1nc2CC3CCC(N3)c2cn1; C1C[CH] 2N[CH]1Cc3ncncc23; c1c2c(ncn1)C[C@@H]3CC [C@H]2N3 |
(5R,8R)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[d]pyrimidine |
| 13929 |  A1BDG |
1 | C8 H17 N O3 S | InChI=1S/C8H17NO3S/c1-7-4 -3-5-8(6-10)9(7)13(2,11)1 2/h7-8,10H,3-6H2,1-2H3; PVAZEUFSKWVBRB-UHFFFAOYSA-N |
C[CH]1CCC[CH](CO)N1[S](C)(=O)=O; O=S(C)( =O)N1C(C)CCCC1CO; C[C@H]1CCC[C@@H](CO)N1 [S](C)(=O)=O; C[C@H]1CCC[C@H](N1S(=O)(=O )C)CO; CC1CCCC(N1S(=O)(=O)C)CO |
[(2S,6R)-1-(methanesulfonyl)-6-methylpiperidin-2-yl]methanol |
| 13930 |  A1BDH CHEMBL4568700 |
1 | C8 H15 N O2 | InChI=1S/C8H15NO2/c1-7(10 )9-6-8(11)4-2-3-5-8/h11H, 2-6H2,1H3,(H,9,10); IIFWACAPYZGELU-UHFFFAOYSA-N |
CC(=O)NCC1(O)CCCC1; CC(=O)NCC1(CCCC1)O; OC1(CNC(C)=O)CCCC1 |
N-[(1-hydroxycyclopentyl)methyl]acetamide |
| 13931 |  A1BDI |
1 | C3 H3 F N2 | InChI=1S/C3H3FN2/c4-3-1-5 -6-2-3/h1-2H,(H,5,6); RYXJXPHWRBWEEB-UHFFFAOYSA-N |
c1c(cn[nH]1)F; Fc1c[NH]nc1; Fc1c[nH]nc1 | 4-fluoro-1H-pyrazole |
| 13932 |  A1BDJ |
4 | C10 H13 F N2 O | InChI=1S/C10H13FN2O/c11-8 -1-2-10(12-7-8)13-9-3-5-1 4-6-4-9/h1-2,7,9H,3-6H2,( H,12,13); DGYWCGILBGNERL-UHFFFAOYSA-N |
Fc1ccc(NC2CCOCC2)nc1; c1cc(ncc1F)NC2CCOC C2; Fc1ccc(nc1)NC1CCOCC1 |
5-fluoro-N-(oxan-4-yl)pyridin-2-amine |
| 13933 |  A1BDK CHEMBL1940806 |
3 | C10 H13 F N2 O2 S | InChI=1S/C10H13FN2O2S/c11 -9-1-3-10(4-2-9)16(14,15) 13-7-5-12-6-8-13/h1-4,12H ,5-8H2; KKDHOKJGLSITHN-UHFFFAOYSA-N |
c1cc(ccc1F)S(=O)(=O)N2CCNCC2; Fc1ccc(cc1 )[S](=O)(=O)N2CCNCC2; O=S(=O)(c1ccc(F)cc 1)N1CCNCC1 |
1-(4-fluorobenzene-1-sulfonyl)piperazine |
| 13934 |  A1BDL |
1 | C10 H10 N2 | InChI=1S/C10H10N2/c1-2-7- 12(6-1)9-10-4-3-5-11-8-10 /h1-8H,9H2; PJVWPGGKILHMKW-UHFFFAOYSA-N |
c1ccn(c1)Cc2cccnc2; C(n1cccc1)c2cccnc2; n1cc(Cn2cccc2)ccc1 |
3-[(1H-pyrrol-1-yl)methyl]pyridine |
| 13935 |  A1BDM CHEMBL5414935 |
1 | C4 H3 Br N2 | InChI=1S/C4H3BrN2/c5-4-6- 2-1-3-7-4/h1-3H; PGFIHORVILKHIA-UHFFFAOYSA-N |
c1cnc(nc1)Br; Brc1ncccn1 | 2-bromopyrimidine |
| 13936 |  A1BDN CHEMBL5016137 |
1 | C12 H14 N2 O | InChI=1S/C12H14N2O/c15-11 -9-5-1-2-6-10(9)13-12(14- 11)7-3-4-8-12/h1-2,5-6,13 H,3-4,7-8H2,(H,14,15); BGYVTOPASJGSEB-UHFFFAOYSA-N |
c1ccc2c(c1)C(=O)NC3(N2)CCCC3; O=C1NC2(CC CC2)Nc3ccccc13; O=C1NC2(CCCC2)Nc2ccccc12 |
1'H-spiro[cyclopentane-1,2'-quinazolin]-4'(3'H)-one |
| 13937 |  A1BDO |
1 | C14 H16 N2 | InChI=1S/C14H16N2/c1-12-7 -8-13(11-16-12)9-10-15-14 -5-3-2-4-6-14/h2-8,11,15H ,9-10H2,1H3; NYZHDBKVHXVXBL-UHFFFAOYSA-N |
Cc1ccc(cn1)CCNc2ccccc2; Cc1ccc(CCNc2cccc c2)cn1 |
N-[2-(6-methylpyridin-3-yl)ethyl]aniline |
| 13938 |  A1BDP |
1 | C27 H24 N4 O8 | InChI=1S/C27H24N4O8/c1-11 -12-6-4-7-15(39-26(37)25- 29-8-5-9-30-25)16(12)20(3 2)17-13(11)10-14-19(31(2) 3)21(33)18(24(28)36)23(35 )27(14,38)22(17)34/h4-9,1 4,19,32-33,38H,10H2,1-3H3 ,(H2,28,36)/t14-,19-,27-/ m0/s1; DFIDZPZXUCCNPB-DCOBRAFBSA-N |
CN(C)[C@H]1[C@@H]2Cc3c(C)c4cccc(OC(=O)c5 ncccn5)c4c(O)c3C(=O)[C@]2(O)C(=O)C(=C1O) C(N)=O; Cc1c2cccc(c2c(c3c1CC4C(C(=C(C(=O )C4(C3=O)O)C(=O)N)O)N(C)C)O)OC(=O)c5nccc n5; Cc1c2cccc(c2c(c3c1C[C@H]4[C@@H](C(=C (C(=O)[C@]4(C3=O)O)C(=O)N)O)N(C)C)O)OC(= O)c5ncccn5; NC(=O)C=1C(=O)C2(O)C(=O)c3c( O)c4c(OC(=O)c5ncccn5)cccc4c(C)c3CC2C(N(C )C)C=1O; CN(C)[CH]1[CH]2Cc3c(C)c4cccc(OC (=O)c5ncccn5)c4c(O)c3C(=O)[C]2(O)C(=O)C( =C1O)C(N)=O |
(6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-8,10a,12-trihydroxy-5-methyl-10,11-dioxo-6,6a,7,10,10a,11-hexahydrotetracen-1-yl pyrimidine-2-carboxylate |
| 13939 |  A1BDR |
1 | C24 H42 N4 O3 | InChI=1S/C24H42N4O3/c1-2- 10-23(30)28-22(19-20-11-1 3-21(29)14-12-20)24(31)27 -18-8-5-3-4-7-16-26-17-9- 6-15-25/h11-14,22,26,29H, 2-10,15-19,25H2,1H3,(H,27 ,31)(H,28,30)/t22-/m1/s1; YKCMCIWNASWOOP-JOCHJYFZSA-N |
CCCC(=O)NC(Cc1ccc(cc1)O)C(=O)NCCCCCCCNCC CCN; CCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NC CCCCCCNCCCCN; Oc1ccc(CC(NC(=O)CCC)C(=O)N CCCCCCCNCCCCN)cc1; CCCC(=O)N[CH](Cc1ccc( O)cc1)C(=O)NCCCCCCCNCCCCN; CCCC(=O)N[C@H ](Cc1ccc(cc1)O)C(=O)NCCCCCCCNCCCCN |
N-{7-[(4-aminobutyl)amino]heptyl}-Nalpha-butanoyl-D-tyrosinamide |
| 13940 |  A1BDS |
4 | C29 H48 N8 O4 | InChI=1S/C29H48N8O4/c30-1 2-8-15-32-13-6-7-14-33-18 -11-27(39)34-16-4-1-5-17- 35-29(41)25(20-26(31)38)3 7-28(40)19-22-21-36-24-10 -3-2-9-23(22)24/h2-3,9-10 ,21,25,32-33,36H,1,4-8,11 -20,30H2,(H2,31,38)(H,34, 39)(H,35,41)(H,37,40)/t25 -/m1/s1; ILUCYJIKJBTHOD-RUZDIDTESA-N |
NCCCNCCCCNCCC(=O)NCCCCCNC(=O)[CH](CC(N)= O)NC(=O)Cc1c[nH]c2ccccc12; NCCCNCCCCNCCC (=O)NCCCCCNC(=O)C(CC(N)=O)NC(=O)Cc1c[NH] c2ccccc21; NCCCNCCCCNCCC(=O)NCCCCCNC(=O) [C@@H](CC(N)=O)NC(=O)Cc1c[nH]c2ccccc12; c1ccc2c(c1)c(c[nH]2)CC(=O)N[C@H](CC(=O)N )C(=O)NCCCCCNC(=O)CCNCCCCNCCCN; c1ccc2c( c1)c(c[nH]2)CC(=O)NC(CC(=O)N)C(=O)NCCCCC NC(=O)CCNCCCCNCCCN |
N~1~-{5-[(N-{4-[(3-aminopropyl)amino]butyl}-beta-alanyl)amino]pentyl}-N~2~-[(1H-indol-3-yl)acetyl]-D-aspartamide |
| 13941 |  A1BDT CHEMBL79129 |
3 | C28 H42 N4 O6 | InChI=1S/C28H42N4O6/c33-2 3-9-5-21(19-25(23)35)7-11 -27(37)31-17-3-15-29-13-1 -2-14-30-16-4-18-32-28(38 )12-8-22-6-10-24(34)26(36 )20-22/h5-6,9-10,19-20,29 -30,33-36H,1-4,7-8,11-18H 2,(H,31,37)(H,32,38); IOLDDENZPBFBHV-UHFFFAOYSA-N |
c1cc(c(cc1CCC(=O)NCCCNCCCCNCCCNC(=O)CCc2 ccc(c(c2)O)O)O)O; Oc1ccc(CCC(=O)NCCCNCCC CNCCCNC(=O)CCc2ccc(O)c(O)c2)cc1O |
N,N'-[butane-1,4-diylbis(azanediylpropane-3,1-diyl)]bis[3-(3,4-dihydroxyphenyl)propanamide] |
| 13942 |  A1BDU CHEMBL1650258 |
2 | C9 H9 N O | InChI=1S/C9H9NO/c11-6-7-1 -2-9-8(5-7)3-4-10-9/h1-5, 10-11H,6H2; ZSHFWQNPJMUBQU-UHFFFAOYSA-N |
c1cc2c(cc[nH]2)cc1CO; OCc1ccc2[nH]ccc2c1 ; OCc1cc2cc[NH]c2cc1 |
(1H-indol-5-yl)methanol |
| 13943 |  A1BDV |
3 | C8 H8 O3 | InChI=1S/C8H8O3/c9-4-6-1- 2-7-8(3-6)11-5-10-7/h1-3, 9H,4-5H2; BHUIUXNAPJIDOG-UHFFFAOYSA-N |
OCc1ccc2OCOc2c1; c1cc2c(cc1CO)OCO2 | (2H-1,3-benzodioxol-5-yl)methanol; piperonyl alcohol |
| 13944 |  A1BDW CHEMBL4536209 |
1 | C8 H10 O2 | InChI=1S/C8H10O2/c9-5-7-1 -2-8(6-10)4-3-7/h1-4,9-10 H,5-6H2; BWVAOONFBYYRHY-UHFFFAOYSA-N |
c1cc(ccc1CO)CO; OCc1ccc(CO)cc1 | (1,4-phenylene)dimethanol |
| 13945 |  A1BDX |
2 | C9 H8 O2 | InChI=1S/C9H8O2/c10-6-7-1 -2-9-8(5-7)3-4-11-9/h1-5, 10H,6H2; XSLXZYDPOMAXTM-UHFFFAOYSA-N |
c1cc2c(cco2)cc1CO; OCc1cc2ccoc2cc1; OCc1 ccc2occc2c1 |
(1-benzofuran-5-yl)methanol |
| 13946 |  A1BE0 |
0 | C75 H102 Co N17 O14 P | InChI=1S/C62H90N13O14P.C1 3H13N4.Co/c1-29-20-39-40( 21-30(29)2)75(28-70-39)57 -52(84)53(41(27-76)87-57) 89-90(85,86)88-31(3)26-69 -49(83)18-19-59(8)37(22-4 6(66)80)56-62(11)61(10,25 -48(68)82)36(14-17-45(65) 79)51(74-62)33(5)55-60(9, 24-47(67)81)34(12-15-43(6 3)77)38(71-55)23-42-58(6, 7)35(13-16-44(64)78)50(72 -42)32(4)54(59)73-56;1-2- 11-4-6-12(7-5-11)13-10-17 (16-15-13)9-3-8-14;/h20-2 1,23,28,31,34-37,41,52-53 ,56-57,76,84H,12-19,22,24 -27H2,1-11H3,(H15,63,64,6 5,66,67,68,69,71,72,73,74 ,77,78,79,80,81,82,83,85, 86);4-7,10H,3,8-9,14H2;/q ;;+4/p-1/t31-,34-,35-,36- ,37+,41-,52-,53-,56-,57+, 59-,60+,61+,62+;;/m1../s1; NYVCZGJPJBNJIW-WZHZPDAFSA-M |
Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)( O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C7=C(C8=[N +]9C(=CC1=[N+]2[Co]9(N76)([N+]5=C4C(=C2C (C1(C)C)CCC(=O)N)C)C#Cc1ccc(cc1)c1cn(nn1 )CCCN)C(C8(C)CC(=O)N)CCC(=O)N)C)CCC(=O)N )(C)CC(=O)N)C)CC(=O)N)C)O; Cc1cc2c(cc1C) n(cn2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O P(=O)(O)OC(C)CNC(=O)CC[C@@]4([C@H]([C@@H ]5[C@]6([C@@]([C@@H](C7=C(C8=[N+]9C(=CC1 =[N+]2[Co]9(N76)([N+]5=C4C(=C2[C@H](C1(C )C)CCC(=O)N)C)C#Cc1ccc(cc1)c1cn(nn1)CCCN )[C@H]([C@]8(C)CC(=O)N)CCC(=O)N)C)CCC(=O )N)(C)CC(=O)N)C)CC(=O)N)C)O; C[C@H](CNC( =O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N@+]3 =C1C(=C4[C@@H](CCC(N)=O)C(C)(C)C5=[N@@+] 4[Co]36(C#Cc7ccc(cc7)c8cn(CCCN)nn8)[N@@] 9C(=C(C)C%10=[N@+]6C(=C5)[C@@H](CCC(N)=O )[C@]%10(C)CC(N)=O)[C@@H](CCC(N)=O)[C@]( C)(CC(N)=O)[C@]29C)C)O[P](O)(=O)O[C@H]%1 1[C@@H](O)[C@H](O[C@@H]%11CO)n%12cnc%13c c(C)c(C)cc%12%13; C[CH](CNC(=O)CC[C]1(C) [CH](CC(N)=O)[CH]2[N+]3=C1C(=C4[CH](CCC( N)=O)C(C)(C)C5=[N+]4[Co]36(C#Cc7ccc(cc7) c8cn(CCCN)nn8)[N]9C(=C(C)C%10=[N+]6C(=C5 )[CH](CCC(N)=O)[C]%10(C)CC(N)=O)[CH](CCC (N)=O)[C](C)(CC(N)=O)[C]29C)C)O[P](O)(=O )O[CH]%11[CH](O)[CH](O[CH]%11CO)n%12cnc% 13cc(C)c(C)cc%12%13 |
ethynyl-4-(4-phenyl-2,3,4-triazole)-propanamine-cobalamin; [(2~{R},3~{S},4~{R},5~{S})-5-[5,6-di(methyl)benzimidazol-1-yl]-4-$l^{1}-oxidanyl-2-($l^{1}-oxidanylmethyl)oxolan-3-yl] 1-[3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-1-[2-[4-[1-(3-azanylpropyl)-1,2,3-triazol-4-yl]phenyl]ethynyl]-5,7,10,10,15,17,20,21-octamethyl-22-aza-2,23,24-triazonia-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-5-yl]propanoylamino]propan-2-yl hydrogen phosphate |
| 13947 |  A1BE1 |
0 | C75 H102 Co N19 O14 P | InChI=1S/C62H90N13O14P.C1 3H13N6.Co/c1-29-20-39-40( 21-30(29)2)75(28-70-39)57 -52(84)53(41(27-76)87-57) 89-90(85,86)88-31(3)26-69 -49(83)18-19-59(8)37(22-4 6(66)80)56-62(11)61(10,25 -48(68)82)36(14-17-45(65) 79)51(74-62)33(5)55-60(9, 24-47(67)81)34(12-15-43(6 3)77)38(71-55)23-42-58(6, 7)35(13-16-44(64)78)50(72 -42)32(4)54(59)73-56;1-2- 10-3-5-11(6-4-10)12-9-19( 18-17-12)8-7-16-13(14)15; /h20-21,23,28,31,34-37,41 ,52-53,56-57,76,84H,12-19 ,22,24-27H2,1-11H3,(H15,6 3,64,65,66,67,68,69,71,72 ,73,74,77,78,79,80,81,82, 83,85,86);3-6,9H,7-8H2,(H 4,14,15,16);/q;;+4/p-1/t3 1-,34-,35-,36-,37+,41-,52 -,53-,56-,57+,59-,60+,61+ ,62+;;/m1../s1; LZCOEQPAIIHENT-WZHZPDAFSA-M |
C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2 [N+]3=C1C(=C4[CH](CCC(N)=O)C(C)(C)C5=[N+ ]4[Co]36(C#Cc7ccc(cc7)c8cn(CCNC(N)=N)nn8 )[N]9C(=C(C)C%10=[N+]6C(=C5)[CH](CCC(N)= O)[C]%10(C)CC(N)=O)[CH](CCC(N)=O)[C](C)( CC(N)=O)[C]29C)C)O[P](O)(=O)O[CH]%11[CH] (O)[CH](O[CH]%11CO)n%12cnc%13cc(C)c(C)cc %12%13; Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO )OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C7 =C(C8=[N+]9C(=CC1=[N+]2[Co]9(N76)([N+]5= C4C(=C2C(C1(C)C)CCC(=O)N)C)C#Cc1ccc(cc1) c1cn(nn1)CCNC(=N)N)C(C8(C)CC(=O)N)CCC(=O )N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O; C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[ C@H]2[N@+]3=C1C(=C4[C@@H](CCC(N)=O)C(C)( C)C5=[N@@+]4[Co]36(C#Cc7ccc(cc7)c8cn(CCN C(N)=N)nn8)[N@]9C(=C(C)C%10=[N@+]6C(=C5) [C@@H](CCC(N)=O)[C@]%10(C)CC(N)=O)[C@@H] (CCC(N)=O)[C@](C)(CC(N)=O)[C@]29C)C)O[P] (O)(=O)O[C@H]%11[C@@H](O)[C@H](O[C@@H]%1 1CO)n%12cnc%13cc(C)c(C)cc%12%13; [H]/N=C (\N)/NCCn1cc(nn1)c2ccc(cc2)C#C[Co]345N6C 7=C(C8=[N+]3C(=CC9=[N+]4C(=C(C1=[N+]5[C@ @H]([C@]6([C@@]([C@@H]7CCC(=O)N)(C)CC(=O )N)C)[C@@H]([C@@]1(C)CCC(=O)NCC(C)OP(=O) (O)O[C@@H]1[C@H](O[C@@H]([C@@H]1O)n1cnc2 c1cc(c(c2)C)C)CO)CC(=O)N)C)[C@H](C9(C)C) CCC(=O)N)[C@H]([C@]8(C)CC(=O)N)CCC(=O)N) C |
ethynyl-4-(4-phenyl-2,3,4-triazole)-guanidinium-cobalamin; 3-[(3~{R},4~{S},5~{S},9~{S},10~{S},15~{S},19~{R},20~{R},21~{R})-4,9,20-tris(2-azanyl-2-oxidanylidene-ethyl)-5,15-bis(3-azanyl-3-oxidanylidene-propyl)-1-[2-[4-[1-(2-carbamimidamidoethyl)-1,2,3-triazol-4-yl]phenyl]ethynyl]-19-[3-[2-[[(2~{R},3~{S},4~{R},5~{S})-5-[5,6-di(methyl)benzimidazol-1-yl]-4-$l^{1}-oxidanyl-2-($l^{1}-oxidanylmethyl)oxolan-3-yl]oxy-$l^{1}-oxidanyl-phosphoryl]oxypropylamino]-3-oxidanylidene-propyl]-3,4,7,9,14,14,17,19-octamethyl-2-aza-22,23,24-triazonia-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-6,8(24),11,13(23),16,18(22)-hexaen-10-yl]propanamide |
| 13948 |  A1BE2 |
1 | C23 H29 Cl N4 O2 | InChI=1S/C23H29ClN4O2/c1- 23(2,15-7-9-16(24)10-8-15 )21(30)28-13-11-17(12-14- 28)25-22-26-19-6-4-3-5-18 (19)20(29)27-22/h7-10,17H ,3-6,11-14H2,1-2H3,(H2,25 ,26,27,29); PESFZHBYDNVCKA-UHFFFAOYSA-N |
CC(C)(C(=O)N1CCC(CC1)NC2=NC3=C(CCCC3)C(= O)N2)c4ccc(Cl)cc4; CC(C)(c1ccc(cc1)Cl)C( =O)N2CCC(CC2)NC3=NC4=C(CCCC4)C(=O)N3; O= C(N1CCC(NC2=NC=3CCCCC=3C(=O)N2)CC1)C(C)( C)c1ccc(Cl)cc1 |
2-({1-[2-(4-chlorophenyl)-2-methylpropanoyl]piperidin-4-yl}amino)-5,6,7,8-tetrahydroquinazolin-4(3H)-one |
| 13949 |  A1BE4 CHEMBL504850 |
5 | C13 H10 N2 O2 | InChI=1S/C13H10N2O2/c1-7- 12-9(6-11(14-7)13(16)17)8 -4-2-3-5-10(8)15-12/h2-6, 15H,1H3,(H,16,17); MFEZJNMQTQMDRQ-UHFFFAOYSA-N |
Cc1c2c(cc(n1)C(=O)O)c3ccccc3[nH]2; O=C(O )c1cc2c3ccccc3[NH]c2c(C)n1; Cc1nc(cc2c1[ nH]c3ccccc23)C(O)=O |
1-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid |
| 13950 |  A1BE5 |
0 | C14 H15 N3 O4 | InChI=1S/C14H15N3O4/c1-8( 15)13-16-11(14(21)17(13)7 -12(19)20)6-9-2-4-10(18)5 -3-9/h2-6,8,18H,7,15H2,1H 3,(H,19,20)/b11-6+/t8-/m0 /s1; UMPNJELZAAOGQG-KIFNTFBYSA-N |
O=C1C(\N=C(C(C)N)N1CC(O)=O)=C/c1ccc(O)cc 1; CC(C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O)O )N; C[CH](N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1C C(O)=O; C[C@@H](C1=N/C(=C/c2ccc(cc2)O)/C (=O)N1CC(=O)O)N; C[C@H](N)C1=N/C(=C/c2cc c(O)cc2)C(=O)N1CC(O)=O |
{(4E)-2-[(1S)-1-aminoethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
| 13951 |  A1BE6 |
2 | C9 H12 N4 O | InChI=1S/C9H12N4O/c1-5(2) 7-4-8(14)13-9(11-7)10-6(3 )12-13/h4-5H,1-3H3,(H,10, 11,12); ZRLXWRPBRRVUPP-UHFFFAOYSA-N |
CC(C)C1=CC(=O)n2nc(C)nc2N1; Cc1nc2n(n1)C (=O)C=C(N2)C(C)C |
(8R)-2-methyl-5-(propan-2-yl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one |
| 13952 |  A1BE7 |
2 | C11 H15 F N2 O | InChI=1S/C11H15FN2O/c1-2- 11(15)5-6-14(8-11)10-4-3- 9(12)7-13-10/h3-4,7,15H,2 ,5-6,8H2,1H3/t11-/m1/s1; OIWCZMXIAXESKW-LLVKDONJSA-N |
Fc1cnc(cc1)N1CCC(O)(C1)CC; CC[C@]1(CCN(C 1)c2ccc(cn2)F)O; CCC1(CCN(C1)c2ccc(cn2)F )O; CC[C]1(O)CCN(C1)c2ccc(F)cn2; CC[C@@] 1(O)CCN(C1)c2ccc(F)cn2 |
(3R)-3-ethyl-1-(5-fluoropyridin-2-yl)pyrrolidin-3-ol |
| 13953 |  A1BE8 |
1 | C10 H13 F N2 O | InChI=1S/C10H13FN2O/c1-10 (14)5-7(6-10)13-9-8(11)3- 2-4-12-9/h2-4,7,14H,5-6H2 ,1H3,(H,12,13)/t7-,10+; URAQAFQZSFUVGH-WKFQBHICSA-N |
C[C@@]1(O)C[C@@H](C1)Nc2ncccc2F; CC1(CC( C1)Nc2c(cccn2)F)O; CC1(O)CC(Nc2ncccc2F)C 1; C[C]1(O)C[CH](C1)Nc2ncccc2F |
(1r,3r)-3-[(3-fluoropyridin-2-yl)amino]-1-methylcyclobutan-1-ol |
| 13954 |  A1BE9 |
2 | C13 H15 N O | InChI=1S/C13H15NO/c1-9(15 )14-8-10-6-7-13(14)12-5-3 -2-4-11(10)12/h2-5,10,13H ,6-8H2,1H3; ZHZWNSMXXNQTPO-UHFFFAOYSA-N |
CC(=O)N1CC2CCC1c3c2cccc3; CC(=O)N1C[C@H] 2CC[C@@H]1c3ccccc23; CC(=O)N1C[C@H]2CC[C @@H]1c3c2cccc3; CC(=O)N1C[CH]2CC[CH]1c3c cccc23; CC(=O)N1CC2CCC1c1ccccc12 |
1-[(1S,4S)-1,2,3,4-tetrahydro-1,4-(epiminomethano)naphthalen-10-yl]ethan-1-one |
| 13955 |  A1BEA |
4 | C60 H80 F3 N11 O6 S | InChI=1S/C60H80F3N11O6S/c 1-35(2)50(71-19-16-59(31- 71)17-20-72(32-59)56(77)5 3-51(68(53)6)37-10-11-37) 54(75)66-45-27-48-65-46(3 0-81-48)38-12-15-47-41(25 -38)43(28-58(4,5)34-80-57 (78)44-9-8-18-74(67-44)55 (45)76)52(73(47)33-60(61, 62)63)42-26-40(29-64-49(4 2)36(3)79-7)70-23-21-69(2 2-24-70)39-13-14-39/h12,1 5,25-26,29-30,35-37,39,44 -45,50-51,53,67H,8-11,13- 14,16-24,27-28,31-34H2,1- 7H3,(H,66,75)/t36-,44?,45 ?,50?,51?,53?,59+,68+/m1/ s1; ILULIGPRCUMTCR-NWDRJNHGSA-N |
CC(C)C(C(=O)NC1Cc2nc(cs2)-c3ccc4c(c3)c(c (n4CC(F)(F)F)c5cc(cnc5C(C)OC)N6CCN(CC6)C 7CC7)CC(COC(=O)C8CCCN(C1=O)N8)(C)C)N9CCC 1(C9)CCN(C1)C(=O)C1C(N1C)C1CC1; CO[CH](C )c1ncc(cc1c2n(CC(F)(F)F)c3ccc4cc3c2CC(C) (C)COC(=O)[CH]5CCC[N](N5)C(=O)[CH](Cc6sc c4n6)NC(=O)[CH](C(C)C)N7CC[C]8(CCN(C8)C( =O)[CH]9[CH](C%10CC%10)N9C)C7)N%11CCN(CC %11)C%12CC%12; C[C@@H](c1c(cc(cn1)N2CCN( CC2)C3CC3)c4c5c6cc(ccc6n4CC(F)(F)F)-c7cs c(n7)C[C@@H](C(=O)N8CCC[C@H](N8)C(=O)OCC (C5)(C)C)NC(=O)[C@H](C(C)C)N9CC[C@@]1(C9 )CCN(C1)C(=O)[C@H]1[C@H](N1C)C1CC1)OC; C N1C(C2CC2)C1C(=O)N1CCC2(CCN(C2)C(C(C)C)C (=O)NC2Cc3nc(cs3)c3ccc4n(CC(F)(F)F)c(c5c c(cnc5C(C)OC)N5CCN(CC5)C5CC5)c(CC(C)(C)C OC(=O)C5CCCN(N5)C2=O)c4c3)C1; CO[C@@H](C )c1ncc(cc1c2n(CC(F)(F)F)c3ccc4cc3c2CC(C) (C)COC(=O)[C@@H]5CCC[N@](N5)C(=O)[C@H](C c6scc4n6)NC(=O)[C@H](C(C)C)N7CC[C@]8(CCN (C8)C(=O)[C@H]9[C@@H](C%10CC%10)N9C)C7)N %11CCN(CC%11)C%12CC%12 |
(2R)-2-{(5S)-7-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methylbutanamide (non-preferred name) |
| 13956 |  A1BEB |
0 | C7 H16 N2 O2 | InChI=1S/C7H16N2O2/c1-7(9 ,6(10)11)4-2-3-5-8/h2-5,8 -9H2,1H3,(H,10,11)/t7-/m0 /s1; CPUSCHYXEUZMSV-ZETCQYMHSA-N |
CC(CCCCN)(C(=O)O)N; C[C](N)(CCCCN)C(O)=O ; C[C@](N)(CCCCN)C(O)=O; C[C@](CCCCN)(C( =O)O)N; NC(C)(CCCCN)C(=O)O |
2-Methyllysine |
| 13957 |  A1BEE |
1 | C30 H36 N6 O3 | InChI=1S/C30H36N6O3/c1-20 -11-12-23(39-14-13-34(3)4 )15-25(20)30(38)32-21(2)2 6-16-28(33-27-10-8-7-9-24 (26)27)22-17-31-36(18-22) 19-29(37)35(5)6/h7-12,15- 18,21H,13-14,19H2,1-6H3,( H,32,38); VQGQJIBDXRNCGN-UHFFFAOYSA-N |
C[C@@H](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(n c3ccccc23)c4cnn(CC(=O)N(C)C)c4; C[CH](NC (=O)c1cc(OCCN(C)C)ccc1C)c2cc(nc3ccccc23) c4cnn(CC(=O)N(C)C)c4; O=C(Cn1cc(cn1)c1cc (C(C)NC(=O)c2cc(OCCN(C)C)ccc2C)c2ccccc2n 1)N(C)C; Cc1ccc(cc1C(=O)N[C@H](C)c2cc(nc 3c2cccc3)c4cnn(c4)CC(=O)N(C)C)OCCN(C)C; Cc1ccc(cc1C(=O)NC(C)c2cc(nc3c2cccc3)c4cn n(c4)CC(=O)N(C)C)OCCN(C)C |
5-[2-(dimethylamino)ethoxy]-N-{(1R)-1-[(2P)-2-{1-[2-(dimethylamino)-2-oxoethyl]-1H-pyrazol-4-yl}quinolin-4-yl]ethyl}-2-methylbenzamide |
| 13958 |  A1BEF |
1 | C29 H34 N6 O | InChI=1S/C29H34N6O/c1-19- 10-11-23(35-13-12-33(4)20 (2)17-35)14-25(19)29(36)3 1-21(3)26-15-28(22-16-30- 34(5)18-22)32-27-9-7-6-8- 24(26)27/h6-11,14-16,18,2 0-21H,12-13,17H2,1-5H3,(H ,31,36); AHNRNMCZXNKZFI-UHFFFAOYSA-N |
C[CH]1CN(CCN1C)c2ccc(C)c(c2)C(=O)N[CH](C )c3cc(nc4ccccc34)c5cnn(C)c5; Cn1cc(cn1)c 1nc2ccccc2c(c1)C(C)NC(=O)c1cc(ccc1C)N1CC (C)N(C)CC1; Cc1ccc(cc1C(=O)NC(C)c2cc(nc3 c2cccc3)c4cnn(c4)C)N5CCN(C(C5)C)C; Cc1cc c(cc1C(=O)N[C@H](C)c2cc(nc3c2cccc3)c4cnn (c4)C)N5CCN([C@@H](C5)C)C; C[C@@H]1CN(CC N1C)c2ccc(C)c(c2)C(=O)N[C@H](C)c3cc(nc4c cccc34)c5cnn(C)c5 |
5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methyl-N-{(1R)-1-[(2M)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}benzamide |
| 13959 |  A1BEG |
1 | C30 H34 N6 O | InChI=1S/C30H34N6O/c1-19- 9-10-22(36-17-23-11-12-24 (18-36)35(23)4)13-26(19)3 0(37)32-20(2)27-14-29(21- 15-31-34(3)16-21)33-28-8- 6-5-7-25(27)28/h5-10,13-1 6,20,23-24H,11-12,17-18H2 ,1-4H3,(H,32,37); WOYUEECHXFGKHF-UHFFFAOYSA-N |
Cc1ccc(cc1C(=O)N[C@H](C)c2cc(nc3c2cccc3) c4cnn(c4)C)N5C[C@H]6CC[C@@H](C5)N6C; C[C @@H](NC(=O)c1cc(ccc1C)N2C[C@H]3CC[C@@H]( C2)N3C)c4cc(nc5ccccc45)c6cnn(C)c6; Cc1cc c(cc1C(=O)NC(C)c2cc(nc3c2cccc3)c4cnn(c4) C)N5CC6CCC(C5)N6C; C[CH](NC(=O)c1cc(ccc1 C)N2C[CH]3CC[CH](C2)N3C)c4cc(nc5ccccc45) c6cnn(C)c6; Cn1cc(cn1)c1nc2ccccc2c(c1)C( C)NC(=O)c1cc(ccc1C)N1CC2CCC(C1)N2C |
2-methyl-5-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-{(1R)-1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}benzamide |
| 13960 |  A1BEH |
1 | C29 H32 N6 O | InChI=1S/C29H32N6O/c1-18- 9-10-21(35-17-22-11-23(35 )16-33(22)3)12-25(18)29(3 6)31-19(2)26-13-28(20-14- 30-34(4)15-20)32-27-8-6-5 -7-24(26)27/h5-10,12-15,1 9,22-23H,11,16-17H2,1-4H3 ,(H,31,36); HKTFSEIFOQWRES-UHFFFAOYSA-N |
C[C@@H](NC(=O)c1cc(ccc1C)N2C[C@H]3C[C@@H ]2CN3C)c4cc(nc5ccccc45)c6cnn(C)c6; Cc1cc c(cc1C(=O)NC(C)c2cc(nc3c2cccc3)c4cnn(c4) C)N5CC6CC5CN6C; Cc1ccc(cc1C(=O)N[C@H](C) c2cc(nc3c2cccc3)c4cnn(c4)C)N5C[C@H]6C[C@ @H]5CN6C; C[CH](NC(=O)c1cc(ccc1C)N2C[CH] 3C[CH]2CN3C)c4cc(nc5ccccc45)c6cnn(C)c6; Cn1cc(cn1)c1nc2ccccc2c(c1)C(C)NC(=O)c1cc (ccc1C)N1CC2CC1CN2C |
2-methyl-5-[(1R,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-{(1R)-1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}benzamide |
| 13961 |  A1BEI |
1 | C37 H38 F N7 O3 | InChI=1S/C37H38FN7O3/c1-4 3(2)23-18-44(19-23)37-34- 36(45(35-22-15-28(35)40-1 7-22)29(41-34)10-11-30(47 )48-3)27-14-21(8-6-12-39) 31(32(38)33(27)42-37)26-1 6-24(46)13-20-7-4-5-9-25( 20)26/h4-5,7,9,13-14,16,2 2-23,28,35,40,46H,6,8,10- 11,15,17-19H2,1-3H3/t22-, 28-,35+/m1/s1; APCQXEIKSDWIBA-BLLMFBIISA-N |
COC(=O)CCc1nc2c(nc3c(F)c(c(CCC#N)cc3c2n1 [C@H]4[C@H]5CN[C@@H]4C5)c6cc(O)cc7ccccc6 7)N8C[C@H](C8)N(C)C; CN(C)C1CN(C1)c1nc2c (F)c(c3cc(O)cc4ccccc43)c(CCC#N)cc2c2c1nc (CCC(=O)OC)n2C1C2CC1NC2; CN(C)C1CN(C1)c2 c3c(c4cc(c(c(c4n2)F)c5cc(cc6c5cccc6)O)CC C#N)n(c(n3)CCC(=O)OC)C7C8CC7NC8; CN(C)C1 CN(C1)c2c3c(c4cc(c(c(c4n2)F)c5cc(cc6c5cc cc6)O)CCC#N)n(c(n3)CCC(=O)OC)[C@H]7[C@@H ]8C[C@H]7NC8; COC(=O)CCc1nc2c(nc3c(F)c(c (CCC#N)cc3c2n1[CH]4[CH]5CN[CH]4C5)c6cc(O )cc7ccccc67)N8C[CH](C8)N(C)C |
methyl 3-[(7M)-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1H-imidazo[4,5-c]quinolin-2-yl]propanoate |
| 13962 |  A1BEJ |
1 | C30 H28 Cl F N6 O | InChI=1S/C30H28ClFN6O/c1- 36(2)17-12-37(13-17)30-27 -29(38(14-34-27)28-16-8-2 3(28)33-11-16)21-10-22(31 )24(25(32)26(21)35-30)20- 9-18(39)7-15-5-3-4-6-19(1 5)20/h3-7,9-10,14,16-17,2 3,28,33,39H,8,11-13H2,1-2 H3/t16-,23-,28+/m1/s1; OAOCNUDAFDIMDI-VXOHWXBUSA-N |
CN(C)C1CN(C1)c2c3c(c4cc(c(c(c4n2)F)c5cc( cc6c5cccc6)O)Cl)n(cn3)C7C8CC7NC8; Oc1cc2 ccccc2c(c1)c1c(F)c2nc(c3ncn(C4C5CC4NC5)c 3c2cc1Cl)N1CC(C1)N(C)C; CN(C)C1CN(C1)c2c 3c(c4cc(c(c(c4n2)F)c5cc(cc6c5cccc6)O)Cl) n(cn3)[C@H]7[C@@H]8C[C@H]7NC8; CN(C)[CH] 1CN(C1)c2nc3c(F)c(c(Cl)cc3c4n(cnc24)[CH] 5[CH]6CN[CH]5C6)c7cc(O)cc8ccccc78; CN(C) [C@@H]1CN(C1)c2nc3c(F)c(c(Cl)cc3c4n(cnc2 4)[C@H]5[C@H]6CN[C@@H]5C6)c7cc(O)cc8cccc c78 |
(4P)-4-{1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-1H-imidazo[4,5-c]quinolin-7-yl}naphthalen-2-ol |
| 13963 |  A1BEK |
1 | C22 H33 N10 O20 P4 | InChI=1S/C22H32N10O20P4/c 1-30-7-32(18-11(30)19(35) 29-22(24)28-18)20-13(34)1 2(33)8(48-20)3-46-54(39,4 0)51-56(43,44)52-55(41,42 )47-4-9-14(50-53(36,37)38 )15(45-2)21(49-9)31-6-27- 10-16(23)25-5-26-17(10)31 /h5-9,12-15,20-21,33-34H, 3-4H2,1-2H3,(H9-,23,24,25 ,26,28,29,35,36,37,38,39, 40,41,42,43,44)/p+1/t8-,9 -,12+,13-,14-,15+,20-,21- /m1/s1; WHPQIGRSCBTWGS-ZYCATJAISA-O |
Cn1c[n+](c2c1C(=O)NC(=N2)N)C3C(C(C(O3)CO P(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n 5cnc6c5ncnc6N)OC)OP(=O)(O)O)O)O; CO[CH]1 [CH](O[P](O)(O)=O)[CH](CO[P](O)(=O)O[P]( O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH ]2O)[n+]3cn(C)c4C(=O)NC(=Nc34)N)O[CH]1n5 cnc6c(N)ncnc56; Cn1c[n+](c2c1C(=O)NC(=N2 )N)[C@H]3[C@@H]([C@H]([C@H](O3)COP(=O)(O )OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@@H] ([C@@H](O4)n5cnc6c5ncnc6N)OC)OP(=O)(O)O) O)O; CO[C@H]1[C@H](O[P](O)(O)=O)[C@@H](C O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H] 2O[C@H]([C@H](O)[C@H]2O)[n+]3cn(C)c4C(=O )NC(=Nc34)N)O[C@H]1n5cnc6c(N)ncnc56; NC1 =Nc2c(C(=O)N1)n(C)c[n+]2C1OC(COP(=O)(O)O P(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43 )C(OC)C2OP(=O)(O)O)C(O)C1O |
[[(2~{R},3~{R},4~{S},5~{R})-5-(6-aminopurin-9-yl)-4-methoxy-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate; m7Gppp(2'OMeA)p |
| 13964 |  A1BEL |
1 | C29 H33 N5 O2 | InChI=1S/C29H33N5O2/c1-19 -11-12-23(36-18-22-8-7-13 -33(22)3)14-25(19)29(35)3 1-20(2)26-15-28(21-16-30- 34(4)17-21)32-27-10-6-5-9 -24(26)27/h5-6,9-12,14-17 ,20,22H,7-8,13,18H2,1-4H3 ,(H,31,35)/t20-,22-/m0/s1; GITYEDNQATVLCR-UNMCSNQZSA-N |
Cn1cc(cn1)c1nc2ccccc2c(c1)C(C)NC(=O)c1cc (OCC2CCCN2C)ccc1C; C[CH](NC(=O)c1cc(OC[C H]2CCCN2C)ccc1C)c3cc(nc4ccccc34)c5cnn(C) c5; Cc1ccc(cc1C(=O)NC(C)c2cc(nc3c2cccc3) c4cnn(c4)C)OCC5CCCN5C; C[C@@H](NC(=O)c1c c(OC[C@@H]2CCCN2C)ccc1C)c3cc(nc4ccccc34) c5cnn(C)c5; Cc1ccc(cc1C(=O)N[C@H](C)c2cc (nc3c2cccc3)c4cnn(c4)C)OC[C@@H]5CCCN5C |
2-methyl-N-{(1S)-1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}-5-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}benzamide |
| 13965 |  A1BEM CHEMBL1215545 |
0 | C13 H20 N4 O | InChI=1S/C13H20N4O/c1-3-1 4-13(18)11-5-4-6-15-12(11 )17-9-7-16(2)8-10-17/h4-6 H,3,7-10H2,1-2H3,(H,14,18 ); KCRYVRIFQJRTDD-UHFFFAOYSA-N |
CN1CCN(CC1)c1ncccc1C(=O)NCC; CCNC(=O)c1c ccnc1N2CCN(C)CC2; CCNC(=O)c1cccnc1N2CCN( CC2)C |
N-ethyl-2-(4-methylpiperazin-1-yl)pyridine-3-carboxamide; ~{N}6-(4-methylpyridin-2-yl)-~{N}2-(2-morpholin-4-ylethyl)-3-nitro-pyridine-2,6-diamine |
| 13966 |  A1BEN |
0 | C70 H93 Co N14 O16 P | InChI=1S/C62H90N13O14P.C8 H4NO2.Co/c1-29-20-39-40(2 1-30(29)2)75(28-70-39)57- 52(84)53(41(27-76)87-57)8 9-90(85,86)88-31(3)26-69- 49(83)18-19-59(8)37(22-46 (66)80)56-62(11)61(10,25- 48(68)82)36(14-17-45(65)7 9)51(74-62)33(5)55-60(9,2 4-47(67)81)34(12-15-43(63 )77)38(71-55)23-42-58(6,7 )35(13-16-44(64)78)50(72- 42)32(4)54(59)73-56;1-2-7 -3-5-8(6-4-7)9(10)11;/h20 -21,23,28,31,34-37,41,52- 53,56-57,76,84H,12-19,22, 24-27H2,1-11H3,(H15,63,64 ,65,66,67,68,69,71,72,73, 74,77,78,79,80,81,82,83,8 5,86);3-6H;/q;;+1/p-1/t31 -,34-,35-,36-,37+,41-,52- ,53-,56-,57+,59-,60+,61+, 62+;;/m1../s1; MPUKNCBQOVANJZ-WZHZPDAFSA-M |
Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)( O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C7=C(C8=[N ]9C(=CC1=[N]2[Co]9(N76)([N]5=C4C(=C2C(C1 (C)C)CCC(=O)N)C)C#Cc1ccc(cc1)[N+](=O)[O- ])C(C8(C)CC(=O)N)CCC(=O)N)C)CCC(=O)N)(C) CC(=O)N)C)CC(=O)N)C)O; C[CH](CNC(=O)CC[C ]1(C)[CH](CC(N)=O)[CH]2N=C1C(=C3N=C(C=C4 N=C(C(=C5[CH](CCC(N)=O)[C](C)(CC(N)=O)[C ]2(C)[N]5[Co]C#Cc6ccc(cc6)[N+]([O-])=O)C )[C](C)(CC(N)=O)[CH]4CCC(N)=O)C(C)(C)[CH ]3CCC(N)=O)C)O[P](O)(=O)O[CH]7[CH](O)[CH ](O[CH]7CO)n8cnc9cc(C)c(C)cc89; Cc1cc2c( cc1C)n(cn2)[C@@H]3[C@@H]([C@@H]([C@H](O3 )CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C @H]([C@@H]5[C@]6([C@@]([C@@H](C7=C(C8=[N ]9C(=CC1=[N]2[Co]9([N@]76)([N]5=C4C(=C2[ C@H](C1(C)C)CCC(=O)N)C)C#Cc1ccc(cc1)[N+] (=O)[O-])[C@H]([C@]8(C)CC(=O)N)CCC(=O)N) C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O; C[C @H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H ]2N=C1C(=C3N=C(C=C4N=C(C(=C5[C@@H](CCC(N )=O)[C@](C)(CC(N)=O)[C@@]2(C)[N@@]5[Co]C #Cc6ccc(cc6)[N+]([O-])=O)C)[C@@](C)(CC(N )=O)[C@@H]4CCC(N)=O)C(C)(C)[C@@H]3CCC(N) =O)C)O[P](O)(=O)O[C@H]7[C@@H](O)[C@H](O[ C@@H]7CO)n8cnc9cc(C)c(C)cc89 |
ethynyl-4-nitrobenzene-cobalamin; [(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] [(2~{R})-1-[3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-1-[2-[4-[$l^{1}-oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]ethynyl]-5,7,10,10,15,17,20,21-octamethyl-2$l^{4},22,23$l^{4},24$l^{4}-tetraza-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-5-yl]propanoylamino]propan-2-yl] hydrogen phosphate |
| 13967 |  A1BEO |
2 | C15 H23 N O3 | InChI=1S/C15H23NO3/c1-3-1 1(4-2)15(18)19-13-7-5-6-1 2(10-13)14(17)8-9-16/h5-7 ,10-11,14,17H,3-4,8-9,16H 2,1-2H3; LERLIJBLOOAQOT-UHFFFAOYSA-N |
O=C(Oc1cc(ccc1)C(O)CCN)C(CC)CC; CCC(CC)C (=O)Oc1cccc(c1)C(CCN)O; CCC(CC)C(=O)Oc1c ccc(c1)[C@H](O)CCN; CCC(CC)C(=O)Oc1cccc( c1)[C@@H](CCN)O; CCC(CC)C(=O)Oc1cccc(c1) [CH](O)CCN |
3-[(1R)-3-amino-1-hydroxypropyl]phenyl 2-ethylbutanoate |
| 13968 |  A1BEP |
1 | C18 H23 N5 O2 | InChI=1S/C18H23N5O2/c1-23 -15-10-12(20-11-6-8-19-9- 7-11)2-3-13(15)17(22-23)1 4-4-5-16(24)21-18(14)25/h 2-3,10-11,14,19-20H,4-9H2 ,1H3,(H,21,24,25)/t14-/m1 /s1; DLGVDMLBTJKEOF-CQSZACIVSA-N |
Cn1nc([C@H]2CCC(=O)NC2=O)c3ccc(NC4CCNCC4 )cc13; Cn1nc([CH]2CCC(=O)NC2=O)c3ccc(NC4 CCNCC4)cc13; Cn1c2cc(ccc2c(n1)C3CCC(=O)N C3=O)NC4CCNCC4; O=C1NC(=O)CCC1c1nn(C)c2c c(ccc21)NC1CCNCC1; Cn1c2cc(ccc2c(n1)[C@H ]3CCC(=O)NC3=O)NC4CCNCC4 |
(3R)-3-{1-methyl-6-[(piperidin-4-yl)amino]-1H-indazol-3-yl}piperidine-2,6-dione |
| 13969 |  A1BEQ |
1 | C24 H26 N4 O3 | InChI=1S/C24H26N4O3/c1-31 -18-8-6-16(7-9-18)24(12-1 3-24)22(30)28-14-10-17(11 -15-28)25-23-26-20-5-3-2- 4-19(20)21(29)27-23/h2-9, 17H,10-15H2,1H3,(H2,25,26 ,27,29); WAIAGNMCIITGRM-UHFFFAOYSA-N |
COc1ccc(cc1)C2(CC2)C(=O)N3CCC(CC3)NC4=Nc 5ccccc5C(=O)N4; O=C(N1CCC(NC2=Nc3ccccc3C (=O)N2)CC1)C1(CC1)c1ccc(OC)cc1 |
2-({1-[1-(4-methoxyphenyl)cyclopropane-1-carbonyl]piperidin-4-yl}amino)quinazolin-4(3H)-one |
| 13970 |  A1BER |
0 | C71 H96 Co N13 O14 P | InChI=1S/C62H90N13O14P.C9 H7.Co/c1-29-20-39-40(21-3 0(29)2)75(28-70-39)57-52( 84)53(41(27-76)87-57)89-9 0(85,86)88-31(3)26-69-49( 83)18-19-59(8)37(22-46(66 )80)56-62(11)61(10,25-48( 68)82)36(14-17-45(65)79)5 1(74-62)33(5)55-60(9,24-4 7(67)81)34(12-15-43(63)77 )38(71-55)23-42-58(6,7)35 (13-16-44(64)78)50(72-42) 32(4)54(59)73-56;1-3-9-6- 4-5-8(2)7-9;/h20-21,23,28 ,31,34-37,41,52-53,56-57, 76,84H,12-19,22,24-27H2,1 -11H3,(H15,63,64,65,66,67 ,68,69,71,72,73,74,77,78, 79,80,81,82,83,85,86);4-7 H,2H3;/q;;+4/p-1/t31-,34- ,35-,36-,37+,41-,52-,53-, 56-,57+,59-,60+,61+,62+;; /m1../s1; FBLXWSJYRKLMBA-WZHZPDAFSA-M |
Cc1cccc(c1)C#C[Co]234N5C6=C(C7=[N+]2C(=C C8=[N+]3C(=C(C9=[N+]4C(C5(C(C6CCC(=O)N)( C)CC(=O)N)C)C(C9(C)CCC(=O)NCC(C)OP(=O)(O )OC1C(OC(C1O)n1cnc2c1cc(c(c2)C)C)CO)CC(= O)N)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)C CC(=O)N)C; Cc1cccc(c1)C#C[Co]234N5C6=C(C 7=[N+]2C(=CC8=[N+]3C(=C(C9=[N+]4[C@@H]([ C@]5([C@@]([C@@H]6CCC(=O)N)(C)CC(=O)N)C) [C@@H]([C@@]9(C)CCC(=O)NC[C@@H](C)OP(=O) (O)O[C@@H]1[C@H](O[C@@H]([C@@H]1O)n1cnc2 c1cc(c(c2)C)C)CO)CC(=O)N)C)[C@H](C8(C)C) CCC(=O)N)[C@H]([C@]7(C)CC(=O)N)CCC(=O)N) C; C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[C H]2[N+]3=C1C(=C4[CH](CCC(N)=O)C(C)(C)C5= [N+]4[Co]36(C#Cc7cccc(C)c7)[N]8C(=C(C)C9 =[N+]6C(=C5)[CH](CCC(N)=O)[C]9(C)CC(N)=O )[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]28C)C)O [P](O)(=O)O[CH]%10[CH](O)[CH](O[CH]%10CO )n%11cnc%12cc(C)c(C)cc%11%12; C[C@H](CNC (=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N@@+ ]3=C1C(=C4[C@@H](CCC(N)=O)C(C)(C)C5=[N@+ ]4[Co]36(C#Cc7cccc(C)c7)[N@@]8C(=C(C)C9= [N@+]6C(=C5)[C@@H](CCC(N)=O)[C@]9(C)CC(N )=O)[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@] 28C)C)O[P](O)(=O)O[C@H]%10[C@@H](O)[C@H] (O[C@@H]%10CO)n%11cnc%12cc(C)c(C)cc%11%1 2 |
ethynyl-3-methylbenzene-cobalamin; [(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] [(2~{R})-1-[3-[(3~{R},4~{R},5~{R},9~{S},11~{S},13~{R},14~{S},15~{S},17~{S},18~{R},19~{S},20~{S},21~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-5,7,10,10,15,17,20,21-octamethyl-1-[2-(3-methylphenyl)ethynyl]-2,22,23,24-tetraza-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracos-6-en-5-yl]propanoylamino]propan-2-yl] hydrogen phosphate |
| 13971 |  A1BES |
0 | C71 H96 Co N13 O15 P | InChI=1S/C62H90N13O14P.C9 H7O.Co/c1-29-20-39-40(21- 30(29)2)75(28-70-39)57-52 (84)53(41(27-76)87-57)89- 90(85,86)88-31(3)26-69-49 (83)18-19-59(8)37(22-46(6 6)80)56-62(11)61(10,25-48 (68)82)36(14-17-45(65)79) 51(74-62)33(5)55-60(9,24- 47(67)81)34(12-15-43(63)7 7)38(71-55)23-42-58(6,7)3 5(13-16-44(64)78)50(72-42 )32(4)54(59)73-56;1-3-8-4 -6-9(10-2)7-5-8;/h20-21,2 3,28,31,34-37,41,52-53,56 -57,76,84H,12-19,22,24-27 H2,1-11H3,(H15,63,64,65,6 6,67,68,69,71,72,73,74,77 ,78,79,80,81,82,83,85,86) ;4-7H,2H3;/q;;+4/p-1/t31- ,34-,35-,36-,37+,41-,52-, 53-,56-,57+,59-,60+,61+,6 2+;;/m1../s1; AWLBBMMVQSMRHE-WZHZPDAFSA-M |
Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)( O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C7=C(C8=[N +]9C(=CC1=[N+]2[Co]9(N76)([N+]5=C4C(=C2C (C1(C)C)CCC(=O)N)C)C#Cc1ccc(cc1)OC)C(C8( C)CC(=O)N)CCC(=O)N)C)CCC(=O)N)(C)CC(=O)N )C)CC(=O)N)C)O; Cc1cc2c(cc1C)n(cn2)[C@@H ]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)OC( C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@ @]([C@@H](C7=C(C8=[N+]9C(=CC1=[N+]2[Co]9 (N76)([N+]5=C4C(=C2[C@H](C1(C)C)CCC(=O)N )C)C#Cc1ccc(cc1)OC)[C@H]([C@]8(C)CC(=O)N )CCC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O) N)C)O; COc1ccc(cc1)C#C[Co]234[N]5C6=C(C) C7=[N+]2C(=CC8=[N+]3C(=C(C)C9=[N+]4[CH]( [CH](CC(N)=O)[C]9(C)CCC(=O)NC[CH](C)O[P] (O)(=O)O[CH]%10[CH](O)[CH](O[CH]%10CO)n% 11cnc%12cc(C)c(C)cc%11%12)[C]5(C)[C](C)( CC(N)=O)[CH]6CCC(N)=O)[CH](CCC(N)=O)C8(C )C)[CH](CCC(N)=O)[C]7(C)CC(N)=O; COc1ccc (cc1)C#C[Co]234[N@@]5C6=C(C)C7=[N@+]2C(= CC8=[N@@+]3C(=C(C)C9=[N@+]4[C@H]([C@H](C C(N)=O)[C@@]9(C)CCC(=O)NC[C@@H](C)O[P](O )(=O)O[C@H]%10[C@@H](O)[C@H](O[C@@H]%10C O)n%11cnc%12cc(C)c(C)cc%11%12)[C@@]5(C)[ C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)[C@@H](C CC(N)=O)C8(C)C)[C@@H](CCC(N)=O)[C@]7(C)C C(N)=O |
ethynyl-4-methoxybenzene-cobalamin; [(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] 1-[3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-1-[2-(4-methoxyphenyl)ethynyl]-5,7,10,10,15,17,20,21-octamethyl-2$l^{4},22,23$l^{4},24$l^{4}-tetraza-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-5-yl]propanoylamino]propan-2-yl hydrogen phosphate |
| 13972 |  A1BET |
0 | C72 H94 Co N13 O14 P S | InChI=1S/C62H90N13O14P.C1 0H5S.Co/c1-29-20-39-40(21 -30(29)2)75(28-70-39)57-5 2(84)53(41(27-76)87-57)89 -90(85,86)88-31(3)26-69-4 9(83)18-19-59(8)37(22-46( 66)80)56-62(11)61(10,25-4 8(68)82)36(14-17-45(65)79 )51(74-62)33(5)55-60(9,24 -47(67)81)34(12-15-43(63) 77)38(71-55)23-42-58(6,7) 35(13-16-44(64)78)50(72-4 2)32(4)54(59)73-56;1-2-9- 7-8-5-3-4-6-10(8)11-9;/h2 0-21,23,28,31,34-37,41,52 -53,56-57,76,84H,12-19,22 ,24-27H2,1-11H3,(H15,63,6 4,65,66,67,68,69,71,72,73 ,74,77,78,79,80,81,82,83, 85,86);3-7H;/q;;+4/p-1/t3 1-,34-,35-,36-,37+,41-,52 -,53-,56-,57+,59-,60+,61+ ,62+;;/m1../s1; BQDDNGMCAFMKLU-WZHZPDAFSA-M |
C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[ C@H]2[N@+]3=C1C(=C4[C@@H](CCC(N)=O)C(C)( C)C5=[N@@+]4[Co]36(C#Cc7sc8ccccc8c7)[N@@ ]9C(=C(C)C%10=[N@+]6C(=C5)[C@@H](CCC(N)= O)[C@]%10(C)CC(N)=O)[C@@H](CCC(N)=O)[C@] (C)(CC(N)=O)[C@]29C)C)O[P](O)(=O)O[C@H]% 11[C@@H](O)[C@H](O[C@@H]%11CO)n%12cnc%13 cc(C)c(C)cc%12%13; C[CH](CNC(=O)CC[C]1(C )[CH](CC(N)=O)[CH]2[N+]3=C1C(=C4[CH](CCC (N)=O)C(C)(C)C5=[N+]4[Co]36(C#Cc7sc8cccc c8c7)[N]9C(=C(C)C%10=[N+]6C(=C5)[CH](CCC (N)=O)[C]%10(C)CC(N)=O)[CH](CCC(N)=O)[C] (C)(CC(N)=O)[C]29C)C)O[P](O)(=O)O[CH]%11 [CH](O)[CH](O[CH]%11CO)n%12cnc%13cc(C)c( C)cc%12%13; Cc1cc2c(cc1C)n(cn2)C3C(C(C(O 3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C( C(C7=C(C8=[N+]9C(=CC1=[N+]2[Co]9(N76)([N +]5=C4C(=C2C(C1(C)C)CCC(=O)N)C)C#Cc1cc2c cccc2s1)C(C8(C)CC(=O)N)CCC(=O)N)C)CCC(=O )N)(C)CC(=O)N)C)CC(=O)N)C)O; Cc1cc2c(cc1 C)n(cn2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO )OP(=O)(O)OC(C)CNC(=O)CC[C@@]4([C@H]([C@ @H]5[C@]6([C@@]([C@@H](C7=C(C8=[N+]9C(=C C1=[N+]2[Co]9(N76)([N+]5=C4C(=C2[C@H](C1 (C)C)CCC(=O)N)C)C#Cc1cc2ccccc2s1)[C@H]([ C@]8(C)CC(=O)N)CCC(=O)N)C)CCC(=O)N)(C)CC (=O)N)C)CC(=O)N)C)O |
ethynyl-benzothiophene-cobalamin; 1-[3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R})-1-[2-(2,3,3~{a},6-tetrahydro-1-benzothiophen-2-yl)ethynyl]-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-5,7,10,10,15,17,20,21-octamethyl-22-aza-2,23,24-triazonia-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-5-yl]propanoylamino]propan-2-yl [(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate |
| 13973 |  A1BEU |
0 | C76 H98 Co N13 O14 P | InChI=1S/C62H90N13O14P.C1 4H9.Co/c1-29-20-39-40(21- 30(29)2)75(28-70-39)57-52 (84)53(41(27-76)87-57)89- 90(85,86)88-31(3)26-69-49 (83)18-19-59(8)37(22-46(6 6)80)56-62(11)61(10,25-48 (68)82)36(14-17-45(65)79) 51(74-62)33(5)55-60(9,24- 47(67)81)34(12-15-43(63)7 7)38(71-55)23-42-58(6,7)3 5(13-16-44(64)78)50(72-42 )32(4)54(59)73-56;1-2-12- 8-10-14(11-9-12)13-6-4-3- 5-7-13;/h20-21,23,28,31,3 4-37,41,52-53,56-57,76,84 H,12-19,22,24-27H2,1-11H3 ,(H15,63,64,65,66,67,68,6 9,71,72,73,74,77,78,79,80 ,81,82,83,85,86);3-11H;/q ;;+4/p-1/t31-,34-,35-,36- ,37+,41-,52-,53-,56-,57+, 59-,60+,61+,62+;;/m1../s1; CVSFFALMEITIQD-WZHZPDAFSA-M |
Cc1cc2c(cc1C)n(cn2)[C@@H]3[C@@H]([C@@H]( [C@H](O3)CO)OP(=O)(O)OC(C)CNC(=O)CC[C@@] 4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C7=C(C 8=[N+]9C(=CC1=[N+]2[Co]9(N76)([N+]5=C4C( =C2[C@H](C1(C)C)CCC(=O)N)C)C#Cc1ccc(cc1) c1ccccc1)[C@H]([C@]8(C)CC(=O)N)CCC(=O)N) C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O; C[C H](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2[N+ ]3=C1C(=C4[CH](CCC(N)=O)C(C)(C)C5=[N+]4[ Co]36(C#Cc7ccc(cc7)c8ccccc8)[N]9C(=C(C)C %10=[N+]6C(=C5)[CH](CCC(N)=O)[C]%10(C)CC (N)=O)[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]29 C)C)O[P](O)(=O)O[CH]%11[CH](O)[CH](O[CH] %11CO)n%12cnc%13cc(C)c(C)cc%12%13; Cc1cc 2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)OC( C)CNC(=O)CCC4(C(C5C6(C(C(C7=C(C8=[N+]9C( =CC1=[N+]2[Co]9(N76)([N+]5=C4C(=C2C(C1(C )C)CCC(=O)N)C)C#Cc1ccc(cc1)c1ccccc1)C(C8 (C)CC(=O)N)CCC(=O)N)C)CCC(=O)N)(C)CC(=O) N)C)CC(=O)N)C)O; C[C@H](CNC(=O)CC[C@]1(C )[C@@H](CC(N)=O)[C@H]2[N@+]3=C1C(=C4[C@@ H](CCC(N)=O)C(C)(C)C5=[N@@+]4[Co]36(C#Cc 7ccc(cc7)c8ccccc8)[N@@]9C(=C(C)C%10=[N@+ ]6C(=C5)[C@@H](CCC(N)=O)[C@]%10(C)CC(N)= O)[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]29 C)C)O[P](O)(=O)O[C@H]%11[C@@H](O)[C@H](O [C@@H]%11CO)n%12cnc%13cc(C)c(C)cc%12%13 |
ethynyl-4,1'-biphenyl-cobalamin; [(2~{R},3~{S},4~{R},5~{S})-5-[5,6-di(methyl)benzimidazol-1-yl]-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] 1-[3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-5,7,10,10,15,17,20,21-octamethyl-1-[2-(4-phenylphenyl)ethynyl]-2$l^{4},22,23$l^{4},24$l^{4}-tetraza-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-5-yl]propanoylamino]propan-2-yl hydrogen phosphate |
| 13974 |  A1BEW |
0 | C80 H98 Co N13 O14 P | InChI=1S/C62H90N13O14P.C1 8H9.Co/c1-29-20-39-40(21- 30(29)2)75(28-70-39)57-52 (84)53(41(27-76)87-57)89- 90(85,86)88-31(3)26-69-49 (83)18-19-59(8)37(22-46(6 6)80)56-62(11)61(10,25-48 (68)82)36(14-17-45(65)79) 51(74-62)33(5)55-60(9,24- 47(67)81)34(12-15-43(63)7 7)38(71-55)23-42-58(6,7)3 5(13-16-44(64)78)50(72-42 )32(4)54(59)73-56;1-2-12- 6-7-15-9-8-13-4-3-5-14-10 -11-16(12)18(15)17(13)14; /h20-21,23,28,31,34-37,41 ,52-53,56-57,76,84H,12-19 ,22,24-27H2,1-11H3,(H15,6 3,64,65,66,67,68,69,71,72 ,73,74,77,78,79,80,81,82, 83,85,86);3-11H;/q;;+4/p- 1/t31-,34-,35-,36-,37+,41 -,52-,53-,56-,57+,59-,60+ ,61+,62+;;/m1../s1; KCIWFRREJXHRTL-WZHZPDAFSA-M |
Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)( O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C7=C(C8=[N +]9C(=CC1=[N+]2[Co]9(N76)([N+]5=C4C(=C2C (C1(C)C)CCC(=O)N)C)C#Cc1ccc2ccc3cccc4c3c 2c1cc4)C(C8(C)CC(=O)N)CCC(=O)N)C)CCC(=O) N)(C)CC(=O)N)C)CC(=O)N)C)O; C[C@H](CNC(= O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N@@+]3 =C1C(=C4[C@@H](CCC(N)=O)C(C)(C)C5=[N@@+] 4[Co]36(C#Cc7ccc8ccc9cccc%10ccc7c8c9%10) [N@@]%11C(=C(C)C%12=[N@+]6C(=C5)[C@@H](C CC(N)=O)[C@]%12(C)CC(N)=O)[C@@H](CCC(N)= O)[C@](C)(CC(N)=O)[C@]2%11C)C)O[P](O)(=O )O[C@H]%13[C@@H](O)[C@H](O[C@@H]%13CO)n% 14cnc%15cc(C)c(C)cc%14%15; C[CH](CNC(=O) CC[C]1(C)[CH](CC(N)=O)[CH]2[N+]3=C1C(=C4 [CH](CCC(N)=O)C(C)(C)C5=[N+]4[Co]36(C#Cc 7ccc8ccc9cccc%10ccc7c8c9%10)[N]%11C(=C(C )C%12=[N+]6C(=C5)[CH](CCC(N)=O)[C]%12(C) CC(N)=O)[CH](CCC(N)=O)[C](C)(CC(N)=O)[C] 2%11C)C)O[P](O)(=O)O[CH]%13[CH](O)[CH](O [CH]%13CO)n%14cnc%15cc(C)c(C)cc%14%15; C c1cc2c(cc1C)n(cn2)[C@@H]3[C@@H]([C@@H]([ C@H](O3)CO)OP(=O)(O)OC(C)CNC(=O)CC[C@@]4 ([C@H]([C@@H]5[C@]6([C@@]([C@@H](C7=C(C8 =[N+]9C(=CC1=[N+]2[Co]9(N76)([N+]5=C4C(= C2[C@H](C1(C)C)CCC(=O)N)C)C#Cc1ccc2ccc3c ccc4c3c2c1cc4)[C@H]([C@]8(C)CC(=O)N)CCC( =O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O |
ethynyl-pyrene-cobalamin; [(2~{R},3~{S},4~{R},5~{S})-5-[5,6-di(methyl)benzimidazol-1-yl]-4-$l^{1}-oxidanyl-2-($l^{1}-oxidanylmethyl)oxolan-3-yl] 1-[3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-5,7,10,10,15,17,20,21-octamethyl-1-(2-pyren-1-ylethynyl)-22-aza-2,23,24-triazonia-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-5-yl]propanoylamino]propan-2-yl hydrogen phosphate |
| 13975 |  A1BEX |
0 | C72 H94 Co N13 O16 P | InChI=1S/C62H90N13O14P.C1 0H5O2.Co/c1-29-20-39-40(2 1-30(29)2)75(28-70-39)57- 52(84)53(41(27-76)87-57)8 9-90(85,86)88-31(3)26-69- 49(83)18-19-59(8)37(22-46 (66)80)56-62(11)61(10,25- 48(68)82)36(14-17-45(65)7 9)51(74-62)33(5)55-60(9,2 4-47(67)81)34(12-15-43(63 )77)38(71-55)23-42-58(6,7 )35(13-16-44(64)78)50(72- 42)32(4)54(59)73-56;1-2-7 -3-4-9-8(5-7)6-12-10(9)11 ;/h20-21,23,28,31,34-37,4 1,52-53,56-57,76,84H,12-1 9,22,24-27H2,1-11H3,(H15, 63,64,65,66,67,68,69,71,7 2,73,74,77,78,79,80,81,82 ,83,85,86);3-5H,6H2;/q;;+ 4/p-1/t31?,34-,35-,36-,37 +,41-,52-,53-,56-,57+,59- ,60+,61+,62+;;/m1../s1; YQFCZASXROSRJL-WYVZQNDMSA-M |
Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)( O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C7=C(C8=[N +]9C(=CC1=[N+]2[Co]9(N76)([N+]5=C4C(=C2C (C1(C)C)CCC(=O)N)C)C#Cc1ccc2c(c1)COC2=O) C(C8(C)CC(=O)N)CCC(=O)N)C)CCC(=O)N)(C)CC (=O)N)C)CC(=O)N)C)O; C[C@@H](CNC(=O)CC[C @]1(C)[C@@H](CC(N)=O)[C@H]2[N@@+]3=C1C(= C4[C@@H](CCC(N)=O)C(C)(C)C5=[N@+]4[Co]36 (C#Cc7ccc8C(=O)OCc8c7)[N@@]9C(=C(C)C%10= [N@+]6C(=C5)[C@@H](CCC(N)=O)[C@]%10(C)CC (N)=O)[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C @]29C)C)O[P](O)(=O)O[C@H]%11[C@@H](O)[C@ H](O[C@@H]%11CO)n%12cnc%13cc(C)c(C)cc%12 %13; C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O) [CH]2[N+]3=C1C(=C4[CH](CCC(N)=O)C(C)(C)C 5=[N+]4[Co]36(C#Cc7ccc8C(=O)OCc8c7)[N]9C (=C(C)C%10=[N+]6C(=C5)[CH](CCC(N)=O)[C]% 10(C)CC(N)=O)[CH](CCC(N)=O)[C](C)(CC(N)= O)[C]29C)C)O[P](O)(=O)O[CH]%11[CH](O)[CH ](O[CH]%11CO)n%12cnc%13cc(C)c(C)cc%12%13 ; Cc1cc2c(cc1C)n(cn2)[C@@H]3[C@@H]([C@@H ]([C@H](O3)CO)OP(=O)(O)OC(C)CNC(=O)CC[C@ @]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C7=C (C8=[N+]9C(=CC1=[N+]2[Co]9(N76)([N+]5=C4 C(=C2[C@H](C1(C)C)CCC(=O)N)C)C#Cc1ccc2c( c1)COC2=O)[C@H]([C@]8(C)CC(=O)N)CCC(=O)N )C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O |
ethynyl-benzofuran-cobalamin; [(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] 1-[3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-5,7,10,10,15,17,20,21-octamethyl-1-[2-(1-oxidanylidene-3~{H}-2-benzofuran-5-yl)ethynyl]-22-aza-2,23,24-triazonia-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-5-yl]propanoylamino]propan-2-yl hydrogen phosphate |
| 13976 |  A1BEY |
0 | C71 H95 Co N14 O15 P | InChI=1S/C62H90N13O14P.C9 H6NO.Co/c1-29-20-39-40(21 -30(29)2)75(28-70-39)57-5 2(84)53(41(27-76)87-57)89 -90(85,86)88-31(3)26-69-4 9(83)18-19-59(8)37(22-46( 66)80)56-62(11)61(10,25-4 8(68)82)36(14-17-45(65)79 )51(74-62)33(5)55-60(9,24 -47(67)81)34(12-15-43(63) 77)38(71-55)23-42-58(6,7) 35(13-16-44(64)78)50(72-4 2)32(4)54(59)73-56;1-2-9( 11)10-8-6-4-3-5-7-8;/h20- 21,23,28,31,34-37,41,52-5 3,56-57,76,84H,12-19,22,2 4-27H2,1-11H3,(H15,63,64, 65,66,67,68,69,71,72,73,7 4,77,78,79,80,81,82,83,85 ,86);3-7H,(H,10,11);/q;;+ 4/p-1/t31-,34-,35-,36-,37 +,41-,52-,53-,56-,57+,59- ,60+,61+,62+;;/m1../s1; MJGMVYJNDXUBSX-WZHZPDAFSA-M |
Cc1cc2c(cc1C)n(cn2)[C@@H]3[C@@H]([C@@H]( [C@H](O3)CO)OP(=O)(O)OC(C)CNC(=O)CC[C@@] 4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C7=C(C 8=[N+]9C(=CC1=[N+]2[Co]9(N76)([N+]5=C4C( =C2[C@H](C1(C)C)CCC(=O)N)C)C#CC(=O)Nc1cc ccc1)[C@H]([C@]8(C)CC(=O)N)CCC(=O)N)C)CC C(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O; C[C@H]( CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N @@+]3=C1C(=C4[C@@H](CCC(N)=O)C(C)(C)C5=[ N@@+]4[Co]36(C#CC(=O)Nc7ccccc7)[N@@]8C(= C(C)C9=[N@+]6C(=C5)[C@@H](CCC(N)=O)[C@]9 (C)CC(N)=O)[C@@H](CCC(N)=O)[C@](C)(CC(N) =O)[C@]28C)C)O[P](O)(=O)O[C@H]%10[C@@H]( O)[C@H](O[C@@H]%10CO)n%11cnc%12cc(C)c(C) cc%11%12; Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3) CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C( C7=C(C8=[N+]9C(=CC1=[N+]2[Co]9(N76)([N+] 5=C4C(=C2C(C1(C)C)CCC(=O)N)C)C#CC(=O)Nc1 ccccc1)C(C8(C)CC(=O)N)CCC(=O)N)C)CCC(=O) N)(C)CC(=O)N)C)CC(=O)N)C)O; C[CH](CNC(=O )CC[C]1(C)[CH](CC(N)=O)[CH]2[N+]3=C1C(=C 4[CH](CCC(N)=O)C(C)(C)C5=[N+]4[Co]36(C#C C(=O)Nc7ccccc7)[N]8C(=C(C)C9=[N+]6C(=C5) [CH](CCC(N)=O)[C]9(C)CC(N)=O)[CH](CCC(N) =O)[C](C)(CC(N)=O)[C]28C)C)O[P](O)(=O)O[ CH]%10[CH](O)[CH](O[CH]%10CO)n%11cnc%12c c(C)c(C)cc%11%12 |
ethynyl-N-phenylpropiolamide-cobalamin; [(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] 1-[3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-5,7,10,10,15,17,20,21-octamethyl-1-(3-oxidanylidene-3-phenylazanyl-prop-1-ynyl)-22-aza-2,23,24-triazonia-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-5-yl]propanoylamino]propan-2-yl hydrogen phosphate |
| 13977 |  A1BEZ |
0 | C67 H95 Co N14 O15 P | InChI=1S/C62H90N13O14P.C5 H6NO.Co/c1-29-20-39-40(21 -30(29)2)75(28-70-39)57-5 2(84)53(41(27-76)87-57)89 -90(85,86)88-31(3)26-69-4 9(83)18-19-59(8)37(22-46( 66)80)56-62(11)61(10,25-4 8(68)82)36(14-17-45(65)79 )51(74-62)33(5)55-60(9,24 -47(67)81)34(12-15-43(63) 77)38(71-55)23-42-58(6,7) 35(13-16-44(64)78)50(72-4 2)32(4)54(59)73-56;1-3-5( 7)6-4-2;/h20-21,23,28,31, 34-37,41,52-53,56-57,76,8 4H,12-19,22,24-27H2,1-11H 3,(H15,63,64,65,66,67,68, 69,71,72,73,74,77,78,79,8 0,81,82,83,85,86);4H2,2H3 ,(H,6,7);/q;;+4/p-1/t31-, 34-,35-,36-,37+,41-,52-,5 3-,56-,57+,59-,60+,61+,62 +;;/m1../s1; GTWOUBUZIJSOJW-WZHZPDAFSA-M |
CCNC(=O)C#C[Co]123[N@@]4C5=C(C6=[N+]1C(= CC7=[N+]2C(=C(C8=[N+]3[C@@H]([C@]4([C@@] ([C@@H]5CCC(=O)N)(C)CC(=O)N)C)[C@@H]([C@ @]8(C)CCC(=O)NC[C@@H](C)OP(=O)(O)O[C@@H] 9[C@H](O[C@@H]([C@@H]9O)n1cnc2c1cc(c(c2) C)C)CO)CC(=O)N)C)[C@H](C7(C)C)CCC(=O)N)[ C@H]([C@]6(C)CC(=O)N)CCC(=O)N)C; CCNC(=O )C#C[Co]123[N@@]4C5=C(C)C6=[N@+]1C(=CC7= [N@+]2C(=C(C)C8=[N@+]3[C@H]([C@H](CC(N)= O)[C@@]8(C)CCC(=O)NC[C@@H](C)O[P](O)(=O) O[C@H]9[C@@H](O)[C@H](O[C@@H]9CO)n%10cnc %11cc(C)c(C)cc%10%11)[C@@]4(C)[C@@](C)(C C(N)=O)[C@@H]5CCC(N)=O)[C@@H](CCC(N)=O)C 7(C)C)[C@@H](CCC(N)=O)[C@]6(C)CC(N)=O; C CNC(=O)C#C[Co]123N4C5=C(C6=[N+]1C(=CC7=[ N+]2C(=C(C8=[N+]3C(C4(C(C5CCC(=O)N)(C)CC (=O)N)C)C(C8(C)CCC(=O)NCC(C)OP(=O)(O)OC9 C(OC(C9O)n1cnc2c1cc(c(c2)C)C)CO)CC(=O)N) C)C(C7(C)C)CCC(=O)N)C(C6(C)CC(=O)N)CCC(= O)N)C; CCNC(=O)C#C[Co]123[N]4C5=C(C)C6=[ N+]1C(=CC7=[N+]2C(=C(C)C8=[N+]3[CH]([CH] (CC(N)=O)[C]8(C)CCC(=O)NC[CH](C)O[P](O)( =O)O[CH]9[CH](O)[CH](O[CH]9CO)n%10cnc%11 cc(C)c(C)cc%10%11)[C]4(C)[C](C)(CC(N)=O) [CH]5CCC(N)=O)[CH](CCC(N)=O)C7(C)C)[CH]( CCC(N)=O)[C]6(C)CC(N)=O |
ethynyl-N-ethylpropiolamide-cobalamin; [(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] [(2~{R})-1-[3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R},22~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-1-[3-(ethylamino)-3-oxidanylidene-prop-1-ynyl]-5,7,10,10,15,17,20,21-octamethyl-22-aza-2,23,24-triazonia-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-5-yl]propanoylamino]propan-2-yl] hydrogen phosphate |
| 13978 |  A1BF0 |
3 | C9 H18 N2 O3 S | InChI=1S/C9H18N2O3S/c1-3- 9(12)11-6-4-5-8(7-11)10-1 5(2,13)14/h8,10H,3-7H2,1- 2H3; KKRXYIAKNUZOPG-UHFFFAOYSA-N |
O=C(CC)N1CCCC(NS(C)(=O)=O)C1; CCC(=O)N1C CC[CH](C1)N[S](C)(=O)=O; CCC(=O)N1CCC[C@ H](C1)N[S](C)(=O)=O; CCC(=O)N1CCC[C@H](C 1)NS(=O)(=O)C; CCC(=O)N1CCCC(C1)NS(=O)(= O)C |
N-[(3S)-1-propanoylpiperidin-3-yl]methanesulfonamide |
| 13979 |  A1BF1 CHEMBL2130630 |
1 | C11 H12 N2 O2 | InChI=1S/C11H12N2O2/c14-1 0-7-13(8-11(15)12-10)6-9- 4-2-1-3-5-9/h1-5H,6-8H2,( H,12,14,15); VURIYIYAKMLWMZ-UHFFFAOYSA-N |
c1ccc(cc1)CN2CC(=O)NC(=O)C2; O=C1CN(CC(= O)N1)Cc2ccccc2; O=C1CN(Cc2ccccc2)CC(=O)N 1 |
4-benzylpiperazine-2,6-dione |
| 13980 |  A1BF2 |
1 | C29 H33 N5 O2 | InChI=1S/C29H33N5O2/c1-19 -11-12-23(36-18-22-8-7-13 -33(22)3)14-25(19)29(35)3 1-20(2)26-15-28(21-16-30- 34(4)17-21)32-27-10-6-5-9 -24(26)27/h5-6,9-12,14-17 ,20,22H,7-8,13,18H2,1-4H3 ,(H,31,35); GITYEDNQATVLCR-UHFFFAOYSA-N |
C[C@@H](NC(=O)c1cc(OC[C@H]2CCCN2C)ccc1C) c3cc(nc4ccccc34)c5cnn(C)c5; Cn1cc(cn1)c1 nc2ccccc2c(c1)C(C)NC(=O)c1cc(OCC2CCCN2C) ccc1C; Cc1ccc(cc1C(=O)N[C@H](C)c2cc(nc3c 2cccc3)c4cnn(c4)C)OC[C@H]5CCCN5C; C[CH]( NC(=O)c1cc(OC[CH]2CCCN2C)ccc1C)c3cc(nc4c cccc34)c5cnn(C)c5; Cc1ccc(cc1C(=O)NC(C)c 2cc(nc3c2cccc3)c4cnn(c4)C)OCC5CCCN5C |
2-methyl-N-{(1R)-1-[(2M)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}-5-{[(2R)-1-methylpyrrolidin-2-yl]methoxy}benzamide |
| 13981 |  A1BF3 CHEMBL2431617 |
1 | C32 H42 N4 O4 | InChI=1S/C32H42N4O4/c1-3- 22(2)28(31(39)36-19-16-32 (17-20-36)15-13-24-11-7-8 -12-25(24)32)35-29(37)26( 21-23-9-5-4-6-10-23)34-30 (38)27-14-18-33-40-27/h7- 8,11-15,18,22-23,26,28H,3 -6,9-10,16-17,19-21H2,1-2 H3,(H,34,38)(H,35,37)/t22 -,26-,28-/m0/s1; DCUDDCGUKZLQLN-MCOVPRHSSA-N |
CCC(C)C(C(=O)N1CCC2(CC1)C=Cc3c2cccc3)NC( =O)C(CC4CCCCC4)NC(=O)c5ccno5; CC[C@H](C) [C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c2oncc 2)C(=O)N3CCC4(CC3)C=Cc5ccccc45; O=C(NC(C C1CCCCC1)C(=O)NC(C(=O)N1CCC2(C=Cc3ccccc3 2)CC1)C(C)CC)c1ccno1; CC[CH](C)[CH](NC(= O)[CH](CC1CCCCC1)NC(=O)c2oncc2)C(=O)N3CC C4(CC3)C=Cc5ccccc45; CC[C@H](C)[C@@H](C( =O)N1CCC2(CC1)C=Cc3c2cccc3)NC(=O)[C@H](C C4CCCCC4)NC(=O)c5ccno5 |
N-[(2S)-3-cyclohexyl-1-{[(2S,3S)-3-methyl-1-oxo-1-(spiro[indene-1,4'-piperidin]-1'-yl)pentan-2-yl]amino}-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide |
| 13982 |  A1BF5 |
3 | C22 H22 Br N3 O | InChI=1S/C22H22BrN3O/c1-2 2(2)15-12-14(13-8-10-24-1 1-9-13)6-7-17(15)26-18-5- 3-4-16(23)19(18)20(27)25- 21(22)26/h3-7,12-13,24H,8 -11H2,1-2H3; DOBLWANSZZGRMU-UHFFFAOYSA-N |
CC1(c2cc(ccc2N3C1=NC(=O)c4c3cccc4Br)C5CC NCC5)C; CC1(C)C2=NC(=O)c3c(Br)cccc3N2c2c cc(cc21)C1CCNCC1; CC1(C)c2cc(ccc2N3c4ccc c(Br)c4C(=O)N=C13)C5CCNCC5 |
(12S)-4-bromo-7,7-dimethyl-9-(piperidin-4-yl)indolo[1,2-a]quinazolin-5(7H)-one |
| 13983 |  A1BF6 |
1 | C8 H8 N2 | InChI=1S/C8H8N2/c1-7-6-10 -5-3-2-4-8(10)9-7/h2-6H,1 H3; BZACBBRLMWHCNM-UHFFFAOYSA-N |
Cc1cn2ccccc2n1 | (4S)-2-methylimidazo[1,2-a]pyridine |
| 13984 |  A1BF7 |
1 | C9 H16 N2 O3 | InChI=1S/C9H16N2O3/c1-14- 6-8(12)11-4-2-3-7(5-11)9( 10)13/h7H,2-6H2,1H3,(H2,1 0,13)/t7-/m0/s1; VINVRWFILPAKSR-ZETCQYMHSA-N |
COCC(=O)N1CCCC(C1)C(=O)N; COCC(=O)N1CCC[ CH](C1)C(N)=O; COCC(=O)N1CCC[C@@H](C1)C( N)=O; O=C(COC)N1CCCC(C1)C(N)=O; COCC(=O) N1CCC[C@@H](C1)C(=O)N |
(3S)-1-(methoxyacetyl)piperidine-3-carboxamide |
| 13985 |  A1BF9 |
2 | C23 H27 Br Cl F N2 O5 S2 | InChI=1S/C23H27BrClFN2O5S 2/c1-16(9-14-34(2,30)31)2 7-22(29)23(26)10-12-28(13 -11-23)35(32,33)21-8-7-17 (24)15-19(21)18-5-3-4-6-2 0(18)25/h3-8,15-16H,9-14H 2,1-2H3,(H,27,29)/t16-/m0 /s1; RBHNKTBCOAXEQK-INIZCTEOSA-N |
FC1(CCN(CC1)S(=O)(=O)c1ccc(Br)cc1c1ccccc 1Cl)C(=O)NC(C)CCS(C)(=O)=O; C[C@H](CCS(= O)(=O)C)NC(=O)C1(CCN(CC1)S(=O)(=O)c2ccc( cc2c3ccccc3Cl)Br)F; C[C@H](CC[S](C)(=O)= O)NC(=O)C1(F)CCN(CC1)[S](=O)(=O)c2ccc(Br )cc2c3ccccc3Cl; CC(CCS(=O)(=O)C)NC(=O)C1 (CCN(CC1)S(=O)(=O)c2ccc(cc2c3ccccc3Cl)Br )F; C[CH](CC[S](C)(=O)=O)NC(=O)C1(F)CCN( CC1)[S](=O)(=O)c2ccc(Br)cc2c3ccccc3Cl |
1-[(1P)-5-bromo-2'-chloro[1,1'-biphenyl]-2-sulfonyl]-4-fluoro-N-[(2S)-4-(methanesulfonyl)butan-2-yl]piperidine-4-carboxamide |
| 13986 |  A1BFA |
1 | C7 H13 N3 O2 | InChI=1S/C7H13N3O2/c1-6(1 1)9-2-4-10(5-3-9)7(8)12/h 2-5H2,1H3,(H2,8,12); DBVCCTKTVHHAAW-UHFFFAOYSA-N |
O=C(N)N1CCN(CC1)C(C)=O; CC(=O)N1CCN(CC1) C(=O)N; CC(=O)N1CCN(CC1)C(N)=O |
4-acetylpiperazine-1-carboxamide |
| 13987 |  A1BFB |
2 | C14 H14 O4 | InChI=1S/C14H14O4/c1-3-4- 10-7-14(16)18-13-8-11(17- 9(2)15)5-6-12(10)13/h5-8H ,3-4H2,1-2H3; LYHONYWOPDLTBH-UHFFFAOYSA-N |
CC(=O)Oc1ccc2c(c1)OC(=O)C=C2CCC; CCCC1=C C(=O)Oc2c1ccc(c2)OC(=O)C; CCCC1=CC(=O)Oc 2cc(OC(C)=O)ccc12 |
2-oxo-4-propyl-2H-1-benzopyran-7-yl acetate |
| 13988 |  A1BFC |
0 | C11 H14 N2 O2 | InChI=1S/C11H14N2O2/c1-7( 2)11(15)13-9-5-3-4-8(6-9) 10(12)14/h3-7H,1-2H3,(H2, 12,14)(H,13,15); BNDJIHWSAYLUIZ-UHFFFAOYSA-N |
CC(C)C(=O)Nc1cccc(c1)C(N)=O; CC(C)C(=O)N c1cccc(c1)C(=O)N; O=C(Nc1cc(ccc1)C(N)=O) C(C)C |
3-(2-methylpropanamido)benzamide |
| 13989 |  A1BFD |
1 | C9 H11 N3 O2 S | InChI=1S/C9H11N3O2S/c13-7 (11-9-10-3-5-15-9)6-12-4- 1-2-8(12)14/h3,5H,1-2,4,6 H2,(H,10,11,13); JHZYBLIEJWESOZ-UHFFFAOYSA-N |
O=C(CN1CCCC1=O)Nc1nccs1; c1csc(n1)NC(=O) CN2CCCC2=O; O=C(CN1CCCC1=O)Nc2sccn2 |
2-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)acetamide |
| 13990 |  A1BFE |
7 | C25 H32 F3 N5 O4 | InChI=1S/C25H32F3N5O4/c1- 24(2,3)19(32-23(37)25(26, 27)28)22(36)33-13-16-7-5- 4-6-14(16)11-18(33)21(35) 31-17(12-29)10-15-8-9-30- 20(15)34/h4-7,12,15,17-19 ,29H,8-11,13H2,1-3H3,(H,3 0,34)(H,31,35)(H,32,37)/t 15-,17-,18-,19+/m0/s1; PFRRKDXMXGNRNI-DSLXNQLJSA-N |
FC(F)(F)C(=O)NC(C(=O)N1Cc2ccccc2CC1C(=O) NC(C=N)CC1CCNC1=O)C(C)(C)C; [H]/N=C\[C@H ](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2Cc3ccccc3 CN2C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F; C C(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1Cc2cc ccc2C[C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O) C=N; CC(C)(C)C(C(=O)N1Cc2ccccc2CC1C(=O)N C(CC3CCNC3=O)C=N)NC(=O)C(F)(F)F; CC(C)(C )[CH](NC(=O)C(F)(F)F)C(=O)N1Cc2ccccc2C[C H]1C(=O)N[CH](C[CH]3CCNC3=O)C=N |
(3S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-2-[3-methyl-N-(trifluoroacetyl)-L-valyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide |
| 13991 |  A1BFF |
1 | C9 H18 N2 O3 S | InChI=1S/C9H18N2O3S/c1-8( 12)11-5-3-4-9(7-11)6-10-1 5(2,13)14/h9-10H,3-7H2,1- 2H3; CCRQXLDMMWNHIR-UHFFFAOYSA-N |
CC(=O)N1CCCC(C1)CNS(=O)(=O)C; CC(=O)N1CC C[C@@H](C1)CNS(=O)(=O)C; CC(=O)N1CCC[CH] (CN[S](C)(=O)=O)C1; CC(=O)N1CCC[C@H](CN[ S](C)(=O)=O)C1; O=C(C)N1CCCC(CNS(C)(=O)= O)C1 |
N-{[(3S)-1-acetylpiperidin-3-yl]methyl}methanesulfonamide |
| 13992 |  A1BFG |
2 | C10 H15 N3 O | InChI=1S/C10H15N3O/c1-8(1 4)12-7-9-4-5-11-10(6-9)13 (2)3/h4-6H,7H2,1-3H3,(H,1 2,14); BKIVWGJUNJZCKF-UHFFFAOYSA-N |
CN(C)c1cc(CNC(C)=O)ccn1; CC(=O)NCc1ccnc( c1)N(C)C |
N-{[2-(dimethylamino)pyridin-4-yl]methyl}acetamide |
| 13993 |  A1BFH CHEMBL3466274 |
1 | C10 H11 N O3 | InChI=1S/C10H11NO3/c1-6-3 -9-10(14-5-13-9)4-8(6)11- 7(2)12/h3-4H,5H2,1-2H3,(H ,11,12); AQEGZDFRJZQYSE-UHFFFAOYSA-N |
Cc1cc2c(cc1NC(=O)C)OCO2; CC(=O)Nc1cc2OCO c2cc1C |
N-(6-methyl-2H-1,3-benzodioxol-5-yl)acetamide |
| 13994 |  A1BFI CHEMBL4538306 |
3 | C12 H16 N2 O | InChI=1S/C12H16N2O/c1-14( 2)12(15)10-5-6-11-9(8-10) 4-3-7-13-11/h5-6,8,13H,3- 4,7H2,1-2H3; WKHXWPZSIXHQAS-UHFFFAOYSA-N |
CN(C)C(=O)c1ccc2c(c1)CCCN2; CN(C)C(=O)c1 ccc2NCCCc2c1 |
N,N-dimethyl-1,2,3,4-tetrahydroquinoline-6-carboxamide |
| 13995 |  A1BFJ |
1 | C6 H12 N2 O2 | InChI=1S/C6H12N2O2/c1-7-6 (9)5-4-8-2-3-10-5/h5,8H,2 -4H2,1H3,(H,7,9)/t5-/m1/s 1; JOFDGSQZWZFPJC-RXMQYKEDSA-N |
CNC(=O)[C@H]1CNCCO1; CNC(=O)C1CNCCO1; O= C(NC)C1CNCCO1; CNC(=O)[C@@H]1CNCCO1; CNC (=O)[CH]1CNCCO1 |
(2R)-N-methylmorpholine-2-carboxamide |
| 13996 |  A1BFK |
1 | C9 H16 N4 O | InChI=1S/C9H16N4O/c1-13(2 )9-11-8(14-12-9)7-3-5-10- 6-4-7/h7,10H,3-6H2,1-2H3; STXBTTYNIARXAD-UHFFFAOYSA-N |
CN(C)c1nc(on1)C2CCNCC2; CN(C)c1nc(on1)C1 CCNCC1; CN(C)c1noc(n1)C2CCNCC2 |
N,N-dimethyl-5-(piperidin-4-yl)-1,2,4-oxadiazol-3-amine |
| 13997 |  A1BFL |
1 | C10 H14 N2 O | InChI=1S/C10H14N2O/c1-2-1 0(13-7-1)8-12-9-3-5-11-6- 4-9/h3-6,10H,1-2,7-8H2,(H ,11,12); CRFFHQRTZREWOJ-UHFFFAOYSA-N |
c1cnccc1NCC2CCCO2; C1CO[CH](C1)CNc2ccncc 2; c1cnccc1NCC1CCCO1; c1cnccc1NC[C@H]2CC CO2; C1CO[C@H](C1)CNc2ccncc2 |
N-{[(2R)-oxolan-2-yl]methyl}pyridin-4-amine |
| 13998 |  A1BFM |
1 | C10 H16 N2 O | InChI=1S/C10H16N2O/c1-8(1 3)9-6-11-12(7-9)10-4-2-3- 5-10/h6-8,10,13H,2-5H2,1H 3; TUZCKTQECDPISK-UHFFFAOYSA-N |
C[C@@H](O)c1cnn(c1)C2CCCC2; CC(c1cnn(c1) C2CCCC2)O; CC(O)c1cn(nc1)C1CCCC1; C[CH]( O)c1cnn(c1)C2CCCC2; C[C@H](c1cnn(c1)C2CC CC2)O |
(1R)-1-(1-cyclopentyl-1H-pyrazol-4-yl)ethan-1-ol |
| 13999 |  A1BFN |
1 | C14 H16 F N O3 | InChI=1S/C14H16FNO3/c15-1 2-5-3-10(4-6-12)8-13(17)1 6-7-1-2-11(9-16)14(18)19/ h3-6,11H,1-2,7-9H2,(H,18, 19); ISRBHDOSFNPUED-UHFFFAOYSA-N |
c1cc(ccc1CC(=O)N2CCC[C@@H](C2)C(=O)O)F; OC(=O)[CH]1CCCN(C1)C(=O)Cc2ccc(F)cc2; c1 cc(ccc1CC(=O)N2CCCC(C2)C(=O)O)F; OC(=O)[ C@H]1CCCN(C1)C(=O)Cc2ccc(F)cc2; O=C(Cc1c cc(F)cc1)N1CCCC(C1)C(=O)O |
(3S)-1-[(4-fluorophenyl)acetyl]piperidine-3-carboxylic acid |
| 14000 |  A1BFO CHEMBL4516958 |
1 | C12 H19 N3 | InChI=1S/C12H19N3/c1-2-14 -11-5-9-15(10-6-11)12-3-7 -13-8-4-12/h3-4,7-8,11,14 H,2,5-6,9-10H2,1H3; SZIYLERKSNSGON-UHFFFAOYSA-N |
CCNC1CCN(CC1)c2ccncc2; CCNC1CCN(CC1)c1cc ncc1 |
N-ethyl-1-(pyridin-4-yl)piperidin-4-amine |