Search Ligand
Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 14601 | A1BZ3 | 1 | C27 H24 F5 N3 O5 | InChI=1S/C27H24F5N3O5/c28 -21-11-16(12-22(29)24(21) 40-27(30,31)32)14-33-6-1- 2-8-38-9-10-39-25-19-5-7- 34-15-20(19)18-4-3-17(26( 36)37)13-23(18)35-25/h3-5 ,7,11-13,15,33H,1-2,6,8-1 0,14H2,(H,36,37); VQXFVWAFGKCRFO-UHFFFAOYSA-N |
OC(=O)c1ccc2c(c1)nc(OCCOCCCCNCc3cc(F)c(O C(F)(F)F)c(F)c3)c4ccncc24; FC(F)(F)Oc1c( F)cc(cc1F)CNCCCCOCCOc1nc2cc(ccc2c2cnccc1 2)C(=O)O; c1cc2c(cc1C(=O)O)nc(c3c2cncc3) OCCOCCCCNCc4cc(c(c(c4)F)OC(F)(F)F)F |
5-{2-[4-({[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl}amino)butoxy]ethoxy}benzo[c][2,6]naphthyridine-8-carboxylic acid |
| 14602 | A1BZ4 | 1 | C27 H25 Cl F3 N3 O5 | InChI=1S/C27H25ClF3N3O5/c 28-22-6-3-17(13-24(22)39- 27(29,30)31)15-32-8-1-2-1 0-37-11-12-38-25-20-7-9-3 3-16-21(20)19-5-4-18(26(3 5)36)14-23(19)34-25/h3-7, 9,13-14,16,32H,1-2,8,10-1 2,15H2,(H,35,36); ZETRLMBMIJORIT-UHFFFAOYSA-N |
OC(=O)c1ccc2c(c1)nc(OCCOCCCCNCc3ccc(Cl)c (OC(F)(F)F)c3)c4ccncc24; c1cc(c(cc1CNCCC COCCOc2c3ccncc3c4ccc(cc4n2)C(=O)O)OC(F)( F)F)Cl; FC(F)(F)Oc1cc(ccc1Cl)CNCCCCOCCOc 1nc2cc(ccc2c2cnccc12)C(=O)O |
5-{2-[4-({[4-chloro-3-(trifluoromethoxy)phenyl]methyl}amino)butoxy]ethoxy}benzo[c][2,6]naphthyridine-8-carboxylic acid |
| 14603 | A1BZ5 | 1 | C27 H25 F4 N3 O5 | InChI=1S/C27H25F4N3O5/c28 -22-13-17(3-6-24(22)39-27 (29,30)31)15-32-8-1-2-10- 37-11-12-38-25-20-7-9-33- 16-21(20)19-5-4-18(26(35) 36)14-23(19)34-25/h3-7,9, 13-14,16,32H,1-2,8,10-12, 15H2,(H,35,36); XZMVOPBXTNARPU-UHFFFAOYSA-N |
FC(F)(F)Oc1ccc(cc1F)CNCCCCOCCOc1nc2cc(cc c2c2cnccc12)C(=O)O; c1cc(c(cc1CNCCCCOCCO c2c3ccncc3c4ccc(cc4n2)C(=O)O)F)OC(F)(F)F ; OC(=O)c1ccc2c(c1)nc(OCCOCCCCNCc3ccc(OC (F)(F)F)c(F)c3)c4ccncc24 |
5-{2-[4-({[3-fluoro-4-(trifluoromethoxy)phenyl]methyl}amino)butoxy]ethoxy}benzo[c][2,6]naphthyridine-8-carboxylic acid |
| 14604 | A1BZ6 | 1 | C28 H28 Cl F3 N4 O4 | InChI=1S/C28H28ClF3N4O4/c 1-17(16-39-11-3-2-9-33-14 -18-4-7-25(23(29)12-18)40 -28(30,31)32)35-26-21-8-1 0-34-15-22(21)20-6-5-19(2 7(37)38)13-24(20)36-26/h4 -8,10,12-13,15,17,33H,2-3 ,9,11,14,16H2,1H3,(H,35,3 6)(H,37,38)/t17-/m1/s1; JOQWRLVZVPMTGG-QGZVFWFLSA-N |
FC(F)(F)Oc1ccc(cc1Cl)CNCCCCOCC(C)Nc1nc2c c(ccc2c2cnccc12)C(=O)O; C[C@H](COCCCCNCc 1ccc(OC(F)(F)F)c(Cl)c1)Nc2nc3cc(ccc3c4cn ccc24)C(O)=O; CC(COCCCCNCc1ccc(c(c1)Cl)O C(F)(F)F)Nc2c3ccncc3c4ccc(cc4n2)C(=O)O; C[C@H](COCCCCNCc1ccc(c(c1)Cl)OC(F)(F)F)N c2c3ccncc3c4ccc(cc4n2)C(=O)O; C[CH](COCC CCNCc1ccc(OC(F)(F)F)c(Cl)c1)Nc2nc3cc(ccc 3c4cnccc24)C(O)=O |
5-({(2R)-1-[4-({[3-chloro-4-(trifluoromethoxy)phenyl]methyl}amino)butoxy]propan-2-yl}amino)benzo[c][2,6]naphthyridine-8-carboxylic acid |
| 14605 | A1BZ7 | 1 | C28 H26 Cl F3 N4 O4 | InChI=1S/C28H26ClF3N4O4/c 29-23-12-17(2-5-25(23)40- 28(30,31)32)14-33-8-1-11- 39-19-7-10-36(16-19)26-21 -6-9-34-15-22(21)20-4-3-1 8(27(37)38)13-24(20)35-26 /h2-6,9,12-13,15,19,33H,1 ,7-8,10-11,14,16H2,(H,37, 38)/t19-/m0/s1; JNMXVLNAQSLQFN-IBGZPJMESA-N |
c1cc(c(cc1CNCCCO[C@H]2CCN(C2)c3c4ccncc4c 5ccc(cc5n3)C(=O)O)Cl)OC(F)(F)F; FC(F)(F) Oc1ccc(cc1Cl)CNCCCOC1CCN(C1)c1nc2cc(ccc2 c2cnccc12)C(=O)O; OC(=O)c1ccc2c(c1)nc(N3 CC[CH](C3)OCCCNCc4ccc(OC(F)(F)F)c(Cl)c4) c5ccncc25; OC(=O)c1ccc2c(c1)nc(N3CC[C@@H ](C3)OCCCNCc4ccc(OC(F)(F)F)c(Cl)c4)c5ccn cc25; c1cc(c(cc1CNCCCOC2CCN(C2)c3c4ccncc 4c5ccc(cc5n3)C(=O)O)Cl)OC(F)(F)F |
5-{(3S)-3-[3-({[3-chloro-4-(trifluoromethoxy)phenyl]methyl}amino)propoxy]pyrrolidin-1-yl}benzo[c][2,6]naphthyridine-8-carboxylic acid |
| 14606 | A1BZ8 | 1 | C28 H26 Cl F3 N4 O4 | InChI=1S/C28H26ClF3N4O4/c 29-23-12-17(2-5-25(23)40- 28(30,31)32)14-33-8-1-11- 39-19-7-10-36(16-19)26-21 -6-9-34-15-22(21)20-4-3-1 8(27(37)38)13-24(20)35-26 /h2-6,9,12-13,15,19,33H,1 ,7-8,10-11,14,16H2,(H,37, 38)/t19-/m1/s1; JNMXVLNAQSLQFN-LJQANCHMSA-N |
OC(=O)c1ccc2c(c1)nc(N3CC[C@H](C3)OCCCNCc 4ccc(OC(F)(F)F)c(Cl)c4)c5ccncc25; FC(F)( F)Oc1ccc(cc1Cl)CNCCCOC1CCN(C1)c1nc2cc(cc c2c2cnccc12)C(=O)O; OC(=O)c1ccc2c(c1)nc( N3CC[CH](C3)OCCCNCc4ccc(OC(F)(F)F)c(Cl)c 4)c5ccncc25; c1cc(c(cc1CNCCCO[C@@H]2CCN( C2)c3c4ccncc4c5ccc(cc5n3)C(=O)O)Cl)OC(F) (F)F; c1cc(c(cc1CNCCCOC2CCN(C2)c3c4ccncc 4c5ccc(cc5n3)C(=O)O)Cl)OC(F)(F)F |
5-{(3R)-3-[3-({[3-chloro-4-(trifluoromethoxy)phenyl]methyl}amino)propoxy]pyrrolidin-1-yl}benzo[c][2,6]naphthyridine-8-carboxylic acid |
| 14607 | A1BZ9 | 1 | C28 H26 Cl F3 N4 O4 | InChI=1S/C28H26ClF3N4O4/c 29-23-11-17(3-6-25(23)40- 28(30,31)32)13-33-8-1-2-1 0-39-19-15-36(16-19)26-21 -7-9-34-14-22(21)20-5-4-1 8(27(37)38)12-24(20)35-26 /h3-7,9,11-12,14,19,33H,1 -2,8,10,13,15-16H2,(H,37, 38); KHQBJGWNPXLJQL-UHFFFAOYSA-N |
FC(F)(F)Oc1ccc(cc1Cl)CNCCCCOC1CN(C1)c1nc 2cc(ccc2c2cnccc12)C(=O)O; OC(=O)c1ccc2c( c1)nc(N3CC(C3)OCCCCNCc4ccc(OC(F)(F)F)c(C l)c4)c5ccncc25; c1cc(c(cc1CNCCCCOC2CN(C2 )c3c4ccncc4c5ccc(cc5n3)C(=O)O)Cl)OC(F)(F )F |
5-{3-[4-({[3-chloro-4-(trifluoromethoxy)phenyl]methyl}amino)butoxy]azetidin-1-yl}benzo[c][2,6]naphthyridine-8-carboxylic acid |
| 14608 | A1BZA | 1 | C17 H10 Cl F3 N2 O2 | InChI=1S/C17H10ClF3N2O2/c 18-13-3-1-2-10(5-13)16(24 )23-14-6-11(15-8-22-9-25- 15)4-12(7-14)17(19,20)21/ h1-9H,(H,23,24); ZLCQVWFLQXJOKN-UHFFFAOYSA-N |
Clc1cccc(c1)C(=O)Nc1cc(cc(c1)c1cnco1)C(F )(F)F; FC(F)(F)c1cc(NC(=O)c2cccc(Cl)c2)c c(c1)c3ocnc3; c1cc(cc(c1)Cl)C(=O)Nc2cc(c c(c2)C(F)(F)F)c3cnco3 |
3-chloro-N-[(3M)-3-(1,3-oxazol-5-yl)-5-(trifluoromethyl)phenyl]benzamide |
| 14609 | A1BZB | 1 | C18 H17 Cl N2 O3 S | InChI=1S/C18H17ClN2O3S/c1 -13(2)21(25(22,23)17-8-4- 6-15(19)10-17)16-7-3-5-14 (9-16)18-11-20-12-24-18/h 3-13H,1-2H3; SFSATMOQALTAMV-UHFFFAOYSA-N |
CC(C)N(c1cccc(c1)c2cnco2)S(=O)(=O)c3cccc (c3)Cl; CC(C)N(c1cccc(c1)c2ocnc2)[S](=O) (=O)c3cccc(Cl)c3; Clc1cccc(c1)S(=O)(=O)N (c1cccc(c1)c1cnco1)C(C)C |
3-chloro-N-[(3M)-3-(1,3-oxazol-5-yl)phenyl]-N-(propan-2-yl)benzene-1-sulfonamide |
| 14610 | A1BZC | 1 | C16 H11 F3 N2 O2 | InChI=1S/C16H11F3N2O2/c17 -16(18,19)10-5-12(14-7-20 -8-23-14)11-3-4-21(13(11) 6-10)15(22)9-1-2-9/h3-9H, 1-2H2; HWUCNNDBMZNEHC-UHFFFAOYSA-N |
c1cn(c2c1c(cc(c2)C(F)(F)F)c3cnco3)C(=O)C 4CC4; FC(F)(F)c1cc2n(ccc2c(c1)c3ocnc3)C( =O)C4CC4; FC(F)(F)c1cc(c2ccn(C(=O)C3CC3) c2c1)c1cnco1 |
cyclopropyl[(4M)-4-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-1H-indol-1-yl]methanone |
| 14611 | A1BZD | 1 | C16 H13 F3 N4 O3 | InChI=1S/C16H13F3N4O3/c17 -16(18,19)10-5-11(13-7-20 -9-26-13)14-21-6-12(23(14 )8-10)15(24)22-1-3-25-4-2 -22/h5-9H,1-4H2; GILHOIQFFNXIHR-UHFFFAOYSA-N |
O=C(c1cnc2c(cc(cn12)C(F)(F)F)c1cnco1)N1C COCC1; c1c(cn2c(cnc2c1c3cnco3)C(=O)N4CCO CC4)C(F)(F)F; FC(F)(F)c1cn2c(cnc2c(c1)c3 ocnc3)C(=O)N4CCOCC4 |
(morpholin-4-yl)[(4R,8M)-8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methanone |
| 14612 | A1BZE | 1 | C18 H15 F3 N4 O3 | InChI=1S/C18H15F3N4O3/c19 -18(20,21)10-3-13(15-5-22 -9-28-15)16-23-4-14(24(16 )6-10)17(26)25-11-1-2-12( 25)8-27-7-11/h3-6,9,11-12 H,1-2,7-8H2/t11-,12+; OANZLTUUAVMTHM-TXEJJXNPSA-N |
c1c(cn2c(cnc2c1c3cnco3)C(=O)N4[C@@H]5CC[ C@H]4COC5)C(F)(F)F; FC(F)(F)c1cn2c(cnc2c (c1)c3ocnc3)C(=O)N4[C@H]5CC[C@@H]4COC5; FC(F)(F)c1cc(c2cnco2)c2ncc(C(=O)N3C4CCC3 COC4)n2c1; FC(F)(F)c1cn2c(cnc2c(c1)c3ocn c3)C(=O)N4[CH]5CC[CH]4COC5; c1c(cn2c(cnc 2c1c3cnco3)C(=O)N4C5CCC4COC5)C(F)(F)F |
[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl][(4R,8M)-8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methanone |
| 14613 | A1BZF | 2 | C30 H37 N3 O4 S | InChI=1S/C30H37N3O4S/c1-4 -29(25-11-8-12-26(21-25)3 1-38(34,35)32-27-17-19-36 -22-27)30(23-9-6-5-7-10-2 3)24-13-15-28(16-14-24)37 -20-18-33(2)3/h5-16,21,27 ,31-32H,4,17-20,22H2,1-3H 3/b30-29-/t27-/m1/s1; TVWCPOPAZKQRCN-HDHBGBBSSA-N |
CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCCN(C)C)/c 3cccc(c3)NS(=O)(=O)N[C@@H]4CCOC4; CC\C(c 1cccc(N[S](=O)(=O)N[C@@H]2CCOC2)c1)=C(/c 3ccccc3)c4ccc(OCCN(C)C)cc4; CCC(=C(c1ccc cc1)c2ccc(cc2)OCCN(C)C)c3cccc(c3)NS(=O)( =O)NC4CCOC4; CCC(c1cccc(N[S](=O)(=O)N[CH ]2CCOC2)c1)=C(c3ccccc3)c4ccc(OCCN(C)C)cc 4; O=S(=O)(NC1CCOC1)Nc1cc(ccc1)C(/CC)=C( /c1ccccc1)c1ccc(OCCN(C)C)cc1 |
N-{3-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-1-phenylbut-1-en-2-yl]phenyl}-N'-[(3R)-oxolan-3-yl]sulfuric diamide |
| 14614 | A1BZK | 1 | C25 H27 Cl2 N5 O | InChI=1S/C25H27Cl2N5O/c26 -17-14-21(27)23(30-15-17) 19-4-3-5-20-18(19)6-9-29- 24(20)31-12-7-16(8-13-31) 22(28)25(33)32-10-1-2-11- 32/h3-6,9,14-16,22H,1-2,7 -8,10-13,28H2; XHMSDQXEIBTTBE-UHFFFAOYSA-N |
c1cc2c(ccnc2N3CCC(CC3)C(C(=O)N4CCCC4)N)c (c1)c5c(cc(cn5)Cl)Cl; N[C@H](C1CCN(CC1)c 2nccc3c2cccc3c4ncc(Cl)cc4Cl)C(=O)N5CCCC5 ; c1cc2c(ccnc2N3CCC(CC3)[C@@H](C(=O)N4CC CC4)N)c(c1)c5c(cc(cn5)Cl)Cl; NC(C(=O)N1C CCC1)C1CCN(CC1)c1nccc2c1cccc2c1ncc(Cl)cc 1Cl; N[CH](C1CCN(CC1)c2nccc3c2cccc3c4ncc (Cl)cc4Cl)C(=O)N5CCCC5 |
(2R)-2-amino-2-{1-[(5M)-5-(3,5-dichloropyridin-2-yl)isoquinolin-1-yl]piperidin-4-yl}-1-(pyrrolidin-1-yl)ethan-1-one |
| 14615 | A1BZM | 2 | C12 H12 N2 O5 | InChI=1S/C12H12N2O5/c1-19 -9-5-6(2-3-8(9)15)4-7-10( 16)13-12(18)14-11(7)17/h2 -3,5,7,15H,4H2,1H3,(H2,13 ,14,16,17,18); NMORDWBHFQWWLA-UHFFFAOYSA-N |
COc1cc(ccc1O)CC2C(=O)NC(=O)NC2=O; COc1cc (CC2C(=O)NC(=O)NC2=O)ccc1O; O=C1NC(=O)NC (=O)C1Cc1ccc(O)c(OC)c1 |
5-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione |
| 14616 | A1BZO | 0 | C11 H21 N O4 | InChI=1S/C11H21NO4/c1-2-3 -4-5-6-7-10(13)16-8-9(12) 11(14)15/h9H,2-8,12H2,1H3 ,(H,14,15)/t9-/m0/s1; QQWGFKGHHSBYPK-VIFPVBQESA-N |
CCCCCCCC(=O)OCC(C(=O)O)N; CCCCCCCC(=O)OC [C@@H](C(=O)O)N; OC(=O)C(N)COC(=O)CCCCCC C; CCCCCCCC(=O)OC[CH](N)C(O)=O; CCCCCCCC (=O)OC[C@H](N)C(O)=O |
O-octanoyl-L-serine |
| 14617 | A1BZP | 1 | C12 H14 F N3 O2 S | InChI=1S/C12H14FN3O2S/c1- 8-12(9(2)16(3)14-8)15-19( 17,18)11-6-4-5-10(13)7-11 /h4-7,15H,1-3H3; BHTDVQOGSRZECO-UHFFFAOYSA-N |
Cc1nn(C)c(C)c1NS(=O)(=O)c1cccc(F)c1; Cn1 nc(C)c(N[S](=O)(=O)c2cccc(F)c2)c1C; Cc1c (c(n(n1)C)C)NS(=O)(=O)c2cccc(c2)F |
3-fluoro-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzene-1-sulfonamide |
| 14618 | A1BZQ CHEMBL4932137 |
1 | C11 H18 N2 O S | InChI=1S/C11H18N2OS/c1-6( 2)11(14)13-8(4)10-7(3)12- 9(5)15-10/h6,8H,1-5H3,(H, 13,14); ZECWVBZTKUPZEE-UHFFFAOYSA-N |
Cc1c(sc(n1)C)C(C)NC(=O)C(C)C; Cc1nc(C)sc 1C(C)NC(=O)C(C)C; CC(C)C(=O)N[CH](C)c1sc (C)nc1C; CC(C)C(=O)N[C@@H](C)c1sc(C)nc1C ; Cc1c(sc(n1)C)[C@H](C)NC(=O)C(C)C |
N-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylpropanamide |
| 14619 | A1BZR | 1 | C32 H33 Cl N6 O2 | InChI=1S/C32H33ClN6O2/c33 -29-18-22(8-10-25(29)23-6 -2-1-3-7-23)20-35-14-5-4- 13-34-16-17-37-31-27-12-1 5-36-21-28(27)26-11-9-24( 32(40)39-41)19-30(26)38-3 1/h1-3,6-12,15,18-19,21,3 4-35,41H,4-5,13-14,16-17, 20H2,(H,37,38)(H,39,40); HWXZGWFBTNURGC-UHFFFAOYSA-N |
ONC(=O)c1ccc2c(c1)nc(NCCNCCCCNCc3ccc(c(C l)c3)c4ccccc4)c5ccncc25; c1ccc(cc1)c2ccc (cc2Cl)CNCCCCNCCNc3c4ccncc4c5ccc(cc5n3)C (=O)NO; ONC(=O)c1cc2nc(NCCNCCCCNCc3ccc(c 4ccccc4)c(Cl)c3)c3ccncc3c2cc1 |
5-({2-[(4-{[(2-chloro[1,1'-biphenyl]-4-yl)methyl]amino}butyl)amino]ethyl}amino)-N-hydroxybenzo[c][2,6]naphthyridine-8-carboxamide |
| 14620 | A1BZS | 1 | C32 H33 Cl N6 O | InChI=1S/C32H33ClN6O/c33- 29-18-22(8-10-25(29)23-6- 2-1-3-7-23)20-36-14-5-4-1 3-35-16-17-38-32-27-12-15 -37-21-28(27)26-11-9-24(3 1(34)40)19-30(26)39-32/h1 -3,6-12,15,18-19,21,35-36 H,4-5,13-14,16-17,20H2,(H 2,34,40)(H,38,39); UDMMSRACJKZLOJ-UHFFFAOYSA-N |
NC(=O)c1ccc2c(c1)nc(NCCNCCCCNCc3ccc(c(Cl )c3)c4ccccc4)c5ccncc25; c1ccc(cc1)c2ccc( cc2Cl)CNCCCCNCCNc3c4ccncc4c5ccc(cc5n3)C( =O)N; NC(=O)c1cc2nc(NCCNCCCCNCc3ccc(c4cc ccc4)c(Cl)c3)c3ccncc3c2cc1 |
5-({2-[(4-{[(2-chloro[1,1'-biphenyl]-4-yl)methyl]amino}butyl)amino]ethyl}amino)benzo[c][2,6]naphthyridine-8-carboxamide |
| 14621 | A1BZT | 1 | C31 H32 F3 N7 O3 | InChI=1S/C31H32F3N7O3/c32 -31(33,34)44-24-13-20(12- 22-17-39-40-18-22)11-21(1 4-24)16-36-6-1-2-9-43-10- 8-38-30-26-5-7-37-19-27(2 6)25-4-3-23(29(35)42)15-2 8(25)41-30/h3-5,7,11,13-1 5,17-19,36H,1-2,6,8-10,12 ,16H2,(H2,35,42)(H,38,41) (H,39,40); AYVLTTZAGWJFCV-UHFFFAOYSA-N |
NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc3cc(Cc4c[ nH]nc4)cc(OC(F)(F)F)c3)c5ccncc25; NC(=O) c1ccc2c3cnccc3c(nc2c1)NCCOCCCCNCc1cc(cc( OC(F)(F)F)c1)Cc1c[NH]nc1; c1cc2c(cc1C(=O )N)nc(c3c2cncc3)NCCOCCCCNCc4cc(cc(c4)OC( F)(F)F)Cc5c[nH]nc5 |
5-[(2-{4-[({3-[(1H-pyrazol-4-yl)methyl]-5-(trifluoromethoxy)phenyl}methyl)amino]butoxy}ethyl)amino]benzo[c][2,6]naphthyridine-8-carboxamide |
| 14622 | A1BZU | 1 | C31 H31 F3 N6 O4 | InChI=1S/C31H31F3N6O4/c32 -31(33,34)44-23-12-20(13- 24-17-38-19-43-24)11-21(1 4-23)16-36-6-1-2-9-42-10- 8-39-30-26-5-7-37-18-27(2 6)25-4-3-22(29(35)41)15-2 8(25)40-30/h3-5,7,11-12,1 4-15,17-19,36H,1-2,6,8-10 ,13,16H2,(H2,35,41)(H,39, 40); MTIHHEYRFCWOGO-UHFFFAOYSA-N |
NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc3cc(Cc4oc nc4)cc(OC(F)(F)F)c3)c5ccncc25; c1cc2c(cc 1C(=O)N)nc(c3c2cncc3)NCCOCCCCNCc4cc(cc(c 4)OC(F)(F)F)Cc5cnco5; NC(=O)c1ccc2c3cncc c3c(nc2c1)NCCOCCCCNCc1cc(cc(OC(F)(F)F)c1 )Cc1cnco1 |
5-[(2-{4-[({3-[(1,3-oxazol-5-yl)methyl]-5-(trifluoromethoxy)phenyl}methyl)amino]butoxy}ethyl)amino]benzo[c][2,6]naphthyridine-8-carboxamide |
| 14623 | A1BZV | 1 | C33 H34 Cl N5 O2 | InChI=1S/C33H34ClN5O2/c34 -30-19-23(9-11-26(30)24-7 -2-1-3-8-24)21-36-15-5-4- 14-35-16-6-17-38-32-28-13 -18-37-22-29(28)27-12-10- 25(33(40)41)20-31(27)39-3 2/h1-3,7-13,18-20,22,35-3 6H,4-6,14-17,21H2,(H,38,3 9)(H,40,41); YGSBXLFHIHPIKN-UHFFFAOYSA-N |
OC(=O)c1ccc2c(c1)nc(NCCCNCCCCNCc3ccc(c(C l)c3)c4ccccc4)c5ccncc25; c1ccc(cc1)c2ccc (cc2Cl)CNCCCCNCCCNc3c4ccncc4c5ccc(cc5n3) C(=O)O; O=C(O)c1cc2nc(NCCCNCCCCNCc3ccc(c 4ccccc4)c(Cl)c3)c3ccncc3c2cc1 |
5-({3-[(4-{[(2-chloro[1,1'-biphenyl]-4-yl)methyl]amino}butyl)amino]propyl}amino)benzo[c][2,6]naphthyridine-8-carboxylic acid |
| 14624 | A1BZW | 1 | C32 H32 Cl N5 O2 | InChI=1S/C32H32ClN5O2/c33 -29-18-22(8-10-25(29)23-6 -2-1-3-7-23)20-35-14-5-4- 13-34-16-17-37-31-27-12-1 5-36-21-28(27)26-11-9-24( 32(39)40)19-30(26)38-31/h 1-3,6-12,15,18-19,21,34-3 5H,4-5,13-14,16-17,20H2,( H,37,38)(H,39,40); UCVATOZFUFWNBI-UHFFFAOYSA-N |
O=C(O)c1cc2nc(NCCNCCCCNCc3ccc(c4ccccc4)c (Cl)c3)c3ccncc3c2cc1; c1ccc(cc1)c2ccc(cc 2Cl)CNCCCCNCCNc3c4ccncc4c5ccc(cc5n3)C(=O )O; OC(=O)c1ccc2c(c1)nc(NCCNCCCCNCc3ccc( c(Cl)c3)c4ccccc4)c5ccncc25 |
5-({2-[(4-{[(2-chloro[1,1'-biphenyl]-4-yl)methyl]amino}butyl)amino]ethyl}amino)benzo[c][2,6]naphthyridine-8-carboxylic acid |
| 14625 | A1BZX | 1 | C29 H30 Cl N5 O3 | InChI=1S/C29H30ClN5O3/c30 -25-17-20(7-9-23(25)21-5- 2-1-3-6-21)19-31-15-12-28 (36)33-14-4-13-32-27-18-2 2(29(37)38)8-10-24(27)26- 11-16-34-35-26/h1-3,5-11, 16-18,31-32H,4,12-15,19H2 ,(H,33,36)(H,34,35)(H,37, 38); DUVGMFBRKHKMJP-UHFFFAOYSA-N |
c1ccc(cc1)c2ccc(cc2Cl)CNCCC(=O)NCCCNc3cc (ccc3c4ccn[nH]4)C(=O)O; Clc1cc(ccc1c1ccc cc1)CNCCC(=O)NCCCNc1cc(ccc1c1ccn[NH]1)C( =O)O; OC(=O)c1ccc(c(NCCCNC(=O)CCNCc2ccc( c(Cl)c2)c3ccccc3)c1)c4[nH]ncc4 |
(4P)-3-{[3-({N-[(2-chloro[1,1'-biphenyl]-4-yl)methyl]-beta-alanyl}amino)propyl]amino}-4-(1H-pyrazol-5-yl)benzoic acid |
| 14626 | A1BZY | 1 | C33 H35 Cl N6 O3 S | InChI=1S/C33H35ClN6O3S/c1 -44(42,43)40-33(41)25-10- 12-27-29-22-37-16-13-28(2 9)32(39-31(27)20-25)38-18 -17-35-14-5-6-15-36-21-23 -9-11-26(30(34)19-23)24-7 -3-2-4-8-24/h2-4,7-13,16, 19-20,22,35-36H,5-6,14-15 ,17-18,21H2,1H3,(H,38,39) (H,40,41); XSHLGSCIJUJRJF-UHFFFAOYSA-N |
C[S](=O)(=O)NC(=O)c1ccc2c(c1)nc(NCCNCCCC NCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25; CS(= O)(=O)NC(=O)c1cc2nc(NCCNCCCCNCc3ccc(c4cc ccc4)c(Cl)c3)c3ccncc3c2cc1; CS(=O)(=O)NC (=O)c1ccc2c(c1)nc(c3c2cncc3)NCCNCCCCNCc4 ccc(c(c4)Cl)c5ccccc5 |
5-({2-[(4-{[(2-chloro[1,1'-biphenyl]-4-yl)methyl]amino}butyl)amino]ethyl}amino)-N-(methanesulfonyl)benzo[c][2,6]naphthyridine-8-carboxamide |
| 14627 | A1BZZ | 1 | C32 H32 Cl N9 | InChI=1S/C32H32ClN9/c33-2 9-18-22(8-10-25(29)23-6-2 -1-3-7-23)20-35-14-5-4-13 -34-16-17-37-32-27-12-15- 36-21-28(27)26-11-9-24(19 -30(26)38-32)31-39-41-42- 40-31/h1-3,6-12,15,18-19, 21,34-35H,4-5,13-14,16-17 ,20H2,(H,37,38)(H,39,40,4 1,42); SDFZEHKITFDEJF-UHFFFAOYSA-N |
Clc1cc(ccc1c1ccccc1)CNCCCCNCCNc1nc2cc(cc c2c2cnccc21)c1nnn[NH]1; Clc1cc(CNCCCCNCC Nc2nc3cc(ccc3c4cnccc24)c5[nH]nnn5)ccc1c6 ccccc6; c1ccc(cc1)c2ccc(cc2Cl)CNCCCCNCCN c3c4ccncc4c5ccc(cc5n3)c6[nH]nnn6 |
N~1~-[(2-chloro[1,1'-biphenyl]-4-yl)methyl]-N~4~-(2-{[(8P)-8-(1H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino}ethyl)butane-1,4-diamine |
| 14628 | A1C | 1 | C20 H23 Cl N2 O3 S | InChI=1S/C20H23ClN2O3S/c1 -3-10-23-19-8-7-17(12-16( 19)6-9-20(23)24)22-27(25, 26)13-15-5-4-14(2)18(21)1 1-15/h4-5,7-8,11-12,22H,3 ,6,9-10,13H2,1-2H3; DWKDMDLAHXJIMH-UHFFFAOYSA-N |
CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)c( Cl)c3)ccc12; c1(cc(Cl)c(C)cc1)CS(Nc3cc2C CC(N(CCC)c2cc3)=O)(=O)=O; CCCN1c2ccc(cc2 CCC1=O)NS(=O)(=O)Cc3ccc(c(c3)Cl)C |
1-(3-chloro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide |
| 14629 | A1C02 | 1 | C22 H22 B F2 N4 O12 P S | InChI=1S/C22H22BF2N4O12PS /c1-43(39,40)29-7-6-28(22 (29)34)21(33)27-17(10-3-5 -14(13(25)8-10)42(36,37)3 8)19(30)26-15-9-11-2-4-12 (24)16(20(31)32)18(11)41- 23(15)35/h2-5,8,15,17,35H ,6-7,9H2,1H3,(H,26,30)(H, 27,33)(H,31,32)(H2,36,37, 38)/t15-,17+/m0/s1; GGGMICNUPVVXMH-DOTOQJQBSA-N |
C[S](=O)(=O)N1CCN(C(=O)N[CH](C(=O)N[CH]2 Cc3ccc(F)c(C(O)=O)c3OB2O)c4ccc(c(F)c4)[P ](O)(O)=O)C1=O; B1([C@H](Cc2ccc(c(c2O1)C (=O)O)F)NC(=O)[C@@H](c3ccc(c(c3)F)P(=O)( O)O)NC(=O)N4CCN(C4=O)S(=O)(=O)C)O; CS(=O )(=O)N1CCN(C1=O)C(=O)NC(c1ccc(c(F)c1)P(= O)(O)O)C(=O)NC1Cc2ccc(F)c(c2OB1O)C(=O)O; B1(C(Cc2ccc(c(c2O1)C(=O)O)F)NC(=O)C(c3c cc(c(c3)F)P(=O)(O)O)NC(=O)N4CCN(C4=O)S(= O)(=O)C)O; C[S](=O)(=O)N1CCN(C(=O)N[C@@H ](C(=O)N[C@H]2Cc3ccc(F)c(C(O)=O)c3OB2O)c 4ccc(c(F)c4)[P](O)(O)=O)C1=O |
(3R)-7-fluoro-3-{[(2R)-2-(3-fluoro-4-phosphonophenyl)-2-{[3-(methanesulfonyl)-2-oxoimidazolidine-1-carbonyl]amino}acetyl]amino}-2-hydroxy-3,4-dihydro-2H-1,2-benzoxaborinine-8-carboxylic acid |
| 14630 | A1C09 | 1 | C27 H36 N4 O4 | InChI=1S/C27H36N4O4/c1-19 (22-10-5-8-20-7-3-4-9-23( 20)22)31-15-12-21(13-16-3 1)24(17-28)27(34)30-18-25 (32)29-14-6-11-26(33)35-2 /h3-5,7-10,18-19,21,24H,6 ,11-17,28H2,1-2H3,(H,29,3 2)/b30-18+/t19-,24-/m1/s1; JEGZCZWXTCSBSC-BOAVDIIFSA-N |
C[C@H](c1cccc2c1cccc2)N3CCC(CC3)[C@@H](C N)C(=O)/N=C/C(=O)NCCCC(=O)OC; CC(c1cccc2 c1cccc2)N3CCC(CC3)C(CN)C(=O)N=CC(=O)NCCC C(=O)OC; CC(c1cccc2ccccc21)N1CCC(CC1)C(C N)C(=O)/N=C/C(=O)NCCCC(=O)OC; COC(=O)CCC NC(=O)C=NC(=O)[C@H](CN)C1CCN(CC1)[C@H](C )c2cccc3ccccc23; COC(=O)CCCNC(=O)C=NC(=O )[CH](CN)C1CCN(CC1)[CH](C)c2cccc3ccccc23 |
methyl 4-{[(2E)-2-{[(2S)-3-amino-2-{1-[(1R)-1-(naphthalen-1-yl)ethyl]piperidin-4-yl}propanoyl]imino}acetyl]amino}butanoate; methyl (2E)-4-{[(2E)-2-{[(2S)-3-amino-2-{1-[(1R)-1-(naphthalen-1-yl)ethyl]piperidin-4-yl}propanoyl]imino}acetyl]amino}but-2-enoate bound form |
| 14631 | A1C0G | 2 | C12 H17 N3 | InChI=1S/C12H17N3/c1-8-6- 7-15(8)12-13-9(2)10-4-3-5 -11(10)14-12/h8H,3-7H2,1- 2H3/t8-/m0/s1; IUKLVJUZABBPPR-QMMMGPOBSA-N |
Cc1c2c(nc(n1)N3CCC3C)CCC2; C[CH]1CCN1c2n c(C)c3CCCc3n2; Cc1c2c(nc(n1)N3CC[C@@H]3C )CCC2; C[C@H]1CCN1c2nc(C)c3CCCc3n2; Cc1n c(nc2CCCc21)N1CCC1C |
4-methyl-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine |
| 14632 | A1C0H | 2 | C20 H19 F5 N4 O2 S | InChI=1S/C20H19F5N4O2S/c2 1-19(22)7-5-13-15(11-1-3- 12(4-2-11)18(26)9-32(30,3 1)10-18)27-17(28-16(13)19 )29-8-6-14(29)20(23,24)25 /h1-4,14H,5-10,26H2/t14-/ m1/s1; VZPFIFNBXRYAFW-CQSZACIVSA-N |
c1cc(ccc1c2c3c(nc(n2)N4CC[C@@H]4C(F)(F)F )C(CC3)(F)F)C5(CS(=O)(=O)C5)N; NC1(C[S]( =O)(=O)C1)c2ccc(cc2)c3nc(nc4c3CCC4(F)F)N 5CC[CH]5C(F)(F)F; c1cc(ccc1c2c3c(nc(n2)N 4CCC4C(F)(F)F)C(CC3)(F)F)C5(CS(=O)(=O)C5 )N; NC1(CS(=O)(=O)C1)c1ccc(cc1)c1nc(nc2c 1CCC2(F)F)N1CCC1C(F)(F)F; NC1(C[S](=O)(= O)C1)c2ccc(cc2)c3nc(nc4c3CCC4(F)F)N5CC[C @@H]5C(F)(F)F |
3-amino-3-(4-{7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl}phenyl)-1lambda~6~-thietane-1,1-dione |
| 14633 | A1C0I | 2 | C18 H20 N4 O | InChI=1S/C18H20N4O/c1-11- 9-10-22(11)18-20-15-4-2-3 -14(15)16(21-18)12-5-7-13 (8-6-12)17(19)23/h5-8,11H ,2-4,9-10H2,1H3,(H2,19,23 )/t11-/m0/s1; SLTRTHWSXPODKH-NSHDSACASA-N |
CC1CCN1c2nc3c(c(n2)c4ccc(cc4)C(=O)N)CCC3 ; NC(=O)c1ccc(cc1)c1nc(nc2CCCc21)N1CCC1C ; C[C@H]1CCN1c2nc3c(c(n2)c4ccc(cc4)C(=O) N)CCC3; C[CH]1CCN1c2nc3CCCc3c(n2)c4ccc(c c4)C(N)=O; C[C@H]1CCN1c2nc3CCCc3c(n2)c4c cc(cc4)C(N)=O |
4-{2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl}benzamide |
| 14634 | A1C0J | 2 | C20 H22 F2 N4 O2 | InChI=1S/C20H22F2N4O2/c1- 11-15(27)8-26(11)18-24-16 (14-6-7-20(21,22)17(14)25 -18)12-2-4-13(5-3-12)19(2 3)9-28-10-19/h2-5,11,15,2 7H,6-10,23H2,1H3/t11-,15+ /m0/s1; RINFZESEJWASIN-XHDPSFHLSA-N |
C[C@H]1[C@H](O)CN1c2nc(c3ccc(cc3)C4(N)CO C4)c5CCC(F)(F)c5n2; NC1(COC1)c1ccc(cc1)c 1nc(nc2c1CCC2(F)F)N1CC(O)C1C; C[CH]1[CH] (O)CN1c2nc(c3ccc(cc3)C4(N)COC4)c5CCC(F)( F)c5n2; CC1C(CN1c2nc(c3c(n2)C(CC3)(F)F)c 4ccc(cc4)C5(COC5)N)O; C[C@H]1[C@@H](CN1c 2nc(c3c(n2)C(CC3)(F)F)c4ccc(cc4)C5(COC5) N)O |
(2S,3R)-1-{4-[4-(3-aminooxetan-3-yl)phenyl]-7,7-difluoro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl}-2-methylazetidin-3-ol |
| 14635 | A1C0K | 2 | C17 H20 N4 O2 S | InChI=1S/C17H20N4O2S/c1-1 1-8-9-21(11)17-19-15-7-3- 6-14(15)16(20-17)12-4-2-5 -13(10-12)24(18,22)23/h2, 4-5,10-11H,3,6-9H2,1H3,(H 2,18,22,23)/t11-/m0/s1; PUUJKMGEYHKOSD-NSHDSACASA-N |
CC1CCN1c2nc3c(c(n2)c4cccc(c4)S(=O)(=O)N) CCC3; C[C@H]1CCN1c2nc3c(c(n2)c4cccc(c4)S (=O)(=O)N)CCC3; C[C@H]1CCN1c2nc3CCCc3c(n 2)c4cccc(c4)[S](N)(=O)=O; C[CH]1CCN1c2nc 3CCCc3c(n2)c4cccc(c4)[S](N)(=O)=O; NS(=O )(=O)c1cccc(c1)c1nc(nc2CCCc21)N1CCC1C |
(3M)-3-{2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl}benzene-1-sulfonamide |
| 14636 | A1C14 | 2 | C21 H20 N3 O2 | InChI=1S/C21H19N3O2/c1-13 -21(14(2)26-24-13)16-8-9- 18-17(10-16)19(11-20(25)2 3-18)22-12-15-6-4-3-5-7-1 5/h3-11,24H,12H2,1-2H3,(H -,22,23,25)/p+1; WRQWREAJRFRYBB-UHFFFAOYSA-O |
Cc1c(c([o+][nH]1)C)c2ccc3c(c2)C(=CC(=O)N 3)NCc4ccccc4; Cc1[nH][o+]c(C)c1c2ccc3NC( =O)C=C(NCc4ccccc4)c3c2; Cc1[NH][o+]c(C)c 1c1cc2c(cc1)NC(=O)C=C2NCc1ccccc1 |
(4P)-4-[4-(benzylamino)-2-oxo-1,2-dihydroquinolin-6-yl]-3,5-dimethyl-2H-1,2-oxazol-1-ium |
| 14637 | A1C1A | 2 | C30 H42 N4 O4 | InChI=1S/C30H42N4O4/c1-20 (2)24-11-10-22-7-5-8-25(2 6(22)17-24)21(3)34-15-12- 23(13-16-34)27(18-31)30(3 7)33-19-28(35)32-14-6-9-2 9(36)38-4/h5,7-8,10-11,17 ,19-21,23,27H,6,9,12-16,1 8,31H2,1-4H3,(H,32,35)/b3 3-19+/t21-,27-/m1/s1; IEJHQZVBLVKXPM-QFYWOYPESA-N |
COC(=O)CCCNC(=O)C=NC(=O)[C@H](CN)C1CCN(C C1)[C@H](C)c2cccc3ccc(cc23)C(C)C; C[C@H] (c1cccc2c1cc(cc2)C(C)C)N3CCC(CC3)[C@@H]( CN)C(=O)/N=C/C(=O)NCCCC(=O)OC; COC(=O)CC CNC(=O)C=NC(=O)[CH](CN)C1CCN(CC1)[CH](C) c2cccc3ccc(cc23)C(C)C; CC(c1cccc2ccc(cc2 1)C(C)C)N1CCC(CC1)C(CN)C(=O)/N=C/C(=O)NC CCC(=O)OC; CC(C)c1ccc2cccc(c2c1)C(C)N3CC C(CC3)C(CN)C(=O)N=CC(=O)NCCCC(=O)OC |
methyl 4-{[(2E)-2-{[(2S)-3-amino-2-(1-{(1R)-1-[7-(propan-2-yl)naphthalen-1-yl]ethyl}piperidin-4-yl)propanoyl]imino}acetyl]amino}butanoate; methyl (2E)-4-{[(2E)-2-{[(2S)-3-amino-2-(1-{(1R)-1-[7-(propan-2-yl)naphthalen-1-yl]ethyl}piperidin-4-yl)propanoyl]imino}acetyl]amino}but-2-enoate bound form |
| 14638 | A1C1V | 0 | C8 H9 Cl | InChI=1S/C8H9Cl/c1-7(9)8- 5-3-2-4-6-8/h2-7H,1H3/t7- /m1/s1; GTLWADFFABIGAE-SSDOTTSWSA-N |
C[CH](Cl)c1ccccc1; C[C@H](c1ccccc1)Cl; C C(Cl)c1ccccc1; C[C@@H](Cl)c1ccccc1; CC(c 1ccccc1)Cl |
[(1R)-1-chloroethyl]benzene |
| 14639 | A1C20 | 1 | C27 H33 Cl N4 O3 | InChI=1S/C27H33ClN4O3/c1- 3-25(34)32(15-13-19-16-30 -27-26(19)18(2)12-14-29-2 7)22-8-6-21(7-9-22)31-24( 33)17-35-23-10-4-20(28)5- 11-23/h4-5,10-12,14,16,21 -22H,3,6-9,13,15,17H2,1-2 H3,(H,29,30)(H,31,33)/t21 -,22-; ZTFJZVNYYJZCQB-HZCBDIJESA-N |
CCC(=O)N(CCc1c[nH]c2c1c(ccn2)C)C3CCC(CC3 )NC(=O)COc4ccc(cc4)Cl; CCC(=O)N(CCc1c[nH ]c2nccc(C)c12)[CH]3CC[CH](CC3)NC(=O)COc4 ccc(Cl)cc4; CCC(=O)N(CCc1c[nH]c2nccc(C)c 12)[C@@H]3CC[C@H](CC3)NC(=O)COc4ccc(Cl)c c4; Clc1ccc(cc1)OCC(=O)NC1CCC(CC1)N(CCc1 c[NH]c2nccc(C)c21)C(=O)CC |
N-{(1r,4r)-4-[2-(4-chlorophenoxy)acetamido]cyclohexyl}-N-[2-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]propanamide; N-{(1r,4r)-4-[2-(4-chlorophenoxy)acetamido]cyclohexyl}-N-[2-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide bound form |
| 14640 | A1C21 | 7 | C22 H38 N6 O10 | InChI=1S/C22H38N6O10/c29- 17(1-2-19(31)32)23-3-4-24 -18(30)13-25-5-7-26(14-20 (33)34)9-11-28(16-22(37)3 8)12-10-27(8-6-25)15-21(3 5)36/h1-16H2,(H,23,29)(H, 24,30)(H,31,32)(H,33,34)( H,35,36)(H,37,38); PAUKHVCHLHGUBL-UHFFFAOYSA-N |
O=C(O)CCC(=O)NCCNC(=O)CN1CCN(CC(=O)O)CCN (CCN(CC1)CC(=O)O)CC(=O)O; OC(=O)CCC(=O)N CCNC(=O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O) =O)CC(O)=O; C1CN(CCN(CCN(CCN1CC(=O)NCCNC (=O)CCC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O |
4-oxo-4-[(2-{2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetamido}ethyl)amino]butanoic acid |
| 14641 | A1C2U | 1 | C8 H6 N2 O | InChI=1S/C8H6N2O/c11-4-6- 1-2-7-8(3-6)10-5-9-7/h1-5 H,(H,9,10); ALCHVVTYAHQOFY-UHFFFAOYSA-N |
O=Cc1ccc2[nH]cnc2c1; O=Cc1cc2nc[NH]c2cc1 ; c1cc2c(cc1C=O)nc[nH]2 |
1H-1,3-benzimidazole-5-carbaldehyde |
| 14642 | A1C2Z | 1 | C26 H31 N3 O5 | InChI=1S/C26H31N3O5/c1-2- 23(30)28-26(11-13-33-14-1 2-26)20-7-6-8-21(15-20)27 -24(31)25(32)29-16-19(17- 29)18-34-22-9-4-3-5-10-22 /h3-10,15,19H,2,11-14,16- 18H2,1H3,(H,27,31)(H,28,3 0); URXROTPXMQQXBT-UHFFFAOYSA-N |
O=C(NC1(CCOCC1)c1cccc(NC(=O)C(=O)N2CC(CO c3ccccc3)C2)c1)CC; CCC(=O)NC1(CCOCC1)c2c ccc(NC(=O)C(=O)N3CC(COc4ccccc4)C3)c2; CC C(=O)NC1(CCOCC1)c2cccc(c2)NC(=O)C(=O)N3C C(C3)COc4ccccc4 |
N-[4-(3-{2-oxo-2-[3-(phenoxymethyl)azetidin-1-yl]acetamido}phenyl)oxan-4-yl]propanamide; N-[4-(3-{2-oxo-2-[3-(phenoxymethyl)azetidin-1-yl]acetamido}phenyl)oxan-4-yl]prop-2-enamide bound form |
| 14643 | A1C32 | 1 | C22 H22 Cl2 N2 O6 | InChI=1S/C22H22Cl2N2O6/c2 3-13-1-5-15(6-2-13)29-11- 19(27)25-17-9-31-22-18(10 -32-21(17)22)26-20(28)12- 30-16-7-3-14(24)4-8-16/h1 -8,17-18,21-22H,9-12H2,(H ,25,27)(H,26,28)/t17-,18+ ,21-,22-/m1/s1; UBYLLFKKLKCIMX-GMQQQROESA-N |
c1cc(ccc1OCC(=O)NC2COC3C2OCC3NC(=O)COc4c cc(cc4)Cl)Cl; c1cc(ccc1OCC(=O)N[C@@H]2CO [C@H]3[C@@H]2OC[C@@H]3NC(=O)COc4ccc(cc4) Cl)Cl; Clc1ccc(OCC(=O)N[C@H]2CO[C@@H]3[C @@H](CO[C@H]23)NC(=O)COc4ccc(Cl)cc4)cc1; Clc1ccc(cc1)OCC(=O)NC1COC2C1OCC2NC(=O)C Oc1ccc(Cl)cc1; Clc1ccc(OCC(=O)N[CH]2CO[C H]3[CH](CO[CH]23)NC(=O)COc4ccc(Cl)cc4)cc 1 |
1,4:3,6-dianhydro-2,5-bis[2-(4-chlorophenoxy)acetamido]-2,5-dideoxy-D-glucitol |
| 14644 | A1C3G | 4 | C39 H50 F3 N7 O13 | InChI=1S/C39H50F3N7O13/c4 0-39(41,42)62-24-9-7-22(8 -10-24)58-23-11-15-48(16- 12-23)21-5-3-20(4-6-21)19 -46-26(50)2-1-14-45-28(35 (44)56)33(61-37-32(55)29( 52)25(18-43)59-37)34-30(5 3)31(54)36(60-34)49-17-13 -27(51)47-38(49)57/h3-10, 13,17,23,25,28-34,36-37,4 5,52-55H,1-2,11-12,14-16, 18-19,43H2,(H2,44,56)(H,4 6,50)(H,47,51,57)/t25-,28 +,29-,30+,31-,32-,33+,34+ ,36-,37+/m1/s1; XXRKRPJUCVNNCH-AMFJOBICSA-N |
c1cc(ccc1CNC(=O)CCCNC(C(C2C(C(C(O2)N3C=C C(=O)NC3=O)O)O)OC4C(C(C(O4)CN)O)O)C(=O)N )N5CCC(CC5)Oc6ccc(cc6)OC(F)(F)F; c1cc(cc c1CNC(=O)CCCN[C@@H]([C@@H]([C@@H]2[C@H]( [C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O[C@ H]4[C@@H]([C@@H]([C@H](O4)CN)O)O)C(=O)N) N5CCC(CC5)Oc6ccc(cc6)OC(F)(F)F; NC[CH]1O [CH](O[CH]([CH]2O[CH]([CH](O)[CH]2O)N3C= CC(=O)NC3=O)[CH](NCCCC(=O)NCc4ccc(cc4)N5 CCC(CC5)Oc6ccc(OC(F)(F)F)cc6)C(N)=O)[CH] (O)[CH]1O; NC[C@H]1O[C@@H](O[C@H]([C@H]2 O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O) [C@H](NCCCC(=O)NCc4ccc(cc4)N5CCC(CC5)Oc6 ccc(OC(F)(F)F)cc6)C(N)=O)[C@H](O)[C@@H]1 O; FC(F)(F)Oc1ccc(cc1)OC1CCN(CC1)c1ccc(c c1)CNC(=O)CCCNC(C(OC1OC(CN)C(O)C1O)C1OC( N2C=CC(=O)NC2=O)C(O)C1O)C(N)=O |
4-({(2S,3S)-1-amino-3-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-3-[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]-1-oxopropan-2-yl}amino)-N-[(4-{4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl}phenyl)methyl]butanamide (non-preferred name) |
| 14645 | A1C3H | 4 | C42 H79 O10 P | InChI=1S/C42H79O10P/c1-3- 5-7-9-11-13-15-17-19-21-2 3-25-27-29-31-33-41(45)49 -37-40(38-51-53(47,48)50- 36-39(44)35-43)52-42(46)3 4-32-30-28-26-24-22-20-18 -16-14-12-10-8-6-4-2/h17- 20,39-40,43-44H,3-16,21-3 8H2,1-2H3,(H,47,48)/b19-1 7-,20-18-/t39-,40-/m1/s1; DSNRWDQKZIEDDB-VGHPCWFHSA-N |
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC (CO)O)OC(=O)CCCCCCCC=CCCCCCCCC; CCCCCCCC \C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[ C@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC; O= C(OC(COP(O)(=O)OCC(O)CO)COC(=O)CCCCCCC/C =C\CCCCCCCC)CCCCCCC/C=C\CCCCCCCC; CCCCCC CC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[ C@@H](CO)O)OC(=O)CCCCCCC/C=C\CCCCCCCC; C CCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O )OC[CH](O)CO)OC(=O)CCCCCCCC=CCCCCCCCC |
(2R)-3-{[(S)-[(2R)-2,3-dihydroxypropoxy](hydroxy)phosphoryl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl (9Z)-octadec-9-enoate |
| 14646 | A1C3I | 6 | C13 H16 N2 O5 S | InChI=1S/C13H16N2O5S/c1-6 (16)9(11(17)18)13(2)3-8(1 0(15-13)12(19)20)21-7-4-1 4-5-7/h3-4,6-7,9,16H,5H2, 1-2H3,(H,17,18)(H,19,20)/ t6-,7+,9+,13-/m1/s1; BNQPVMFRHIJZIS-IOALNURASA-N |
CC(C(C(=O)O)C1(C=C(C(=N1)C(=O)O)SC2CN=C2 )C)O; C[C@@H](O)[C@@H](C(O)=O)[C@@]1(C)C =C(S[C@@H]2CN=C2)C(=N1)C(O)=O; C[CH](O)[ CH](C(O)=O)[C]1(C)C=C(S[CH]2CN=C2)C(=N1) C(O)=O; CC1(C=C(SC2C=NC2)C(=N1)C(=O)O)C( C(O)C)C(=O)O; C[C@H]([C@@H](C(=O)O)[C@]1 (C=C(C(=N1)C(=O)O)S[C@@H]2CN=C2)C)O |
(2S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-{[(3S)-2,3-dihydroazet-3-yl]sulfanyl}-2-methyl-2H-pyrrole-5-carboxylic acid |
| 14647 | A1C3L | 1 | C34 H38 F3 N5 O5 S | InChI=1S/C34H38F3N5O5S/c1 -33(2,3)27(41-32(47)34(35 ,36)37)31(46)42-17-22-12- 8-7-11-20(22)16-25(42)29( 45)39-23(15-21-13-14-38-2 8(21)44)26(43)30-40-24(18 -48-30)19-9-5-4-6-10-19/h 4-12,18,21,23,25-27,43H,1 3-17H2,1-3H3,(H,38,44)(H, 39,45)(H,41,47)/t21-,23-, 25-,26-,27+/m0/s1; WDWBFOPEPYNLFT-ZNNHMPJGSA-N |
CC(C)(C)[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C( =O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](c4nc(c s4)c5ccccc5)O)NC(=O)C(F)(F)F; CC(C)(C)[C H](NC(=O)C(F)(F)F)C(=O)N1Cc2ccccc2C[CH]1 C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)c4scc(n4 )c5ccccc5; CC(C)(C)C(C(=O)N1Cc2ccccc2CC1 C(=O)NC(CC3CCNC3=O)C(c4nc(cs4)c5ccccc5)O )NC(=O)C(F)(F)F; OC(c1nc(cs1)c1ccccc1)C( CC1CCNC1=O)NC(=O)C1Cc2ccccc2CN1C(=O)C(NC (=O)C(F)(F)F)C(C)(C)C; CC(C)(C)[C@H](NC( =O)C(F)(F)F)C(=O)N1Cc2ccccc2C[C@H]1C(=O) N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)c4scc(n4 )c5ccccc5 |
(3S)-N-[(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-(4-phenyl-1,3-thiazol-2-yl)propan-2-yl]-2-[3-methyl-N-(trifluoroacetyl)-L-valyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide |
| 14648 | A1C3M | 1 | C33 H38 F3 N5 O5 S | InChI=1S/C33H38F3N5O5S/c1 -32(2,3)26(40-31(46)33(34 ,35)36)30(45)41-17-20-10- 5-4-9-18(20)16-23(41)28(4 4)38-22(15-19-11-8-14-37- 27(19)43)25(42)29-39-21-1 2-6-7-13-24(21)47-29/h4-7 ,9-10,12-13,19,22-23,25-2 6,42H,8,11,14-17H2,1-3H3, (H,37,43)(H,38,44)(H,40,4 6)/t19-,22-,23-,25-,26+/m 0/s1; DBFUHXJHDXLDQC-IXCSSYKCSA-N |
CC(C)(C)[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C( =O)N[C@@H](C[C@@H]3CCCNC3=O)[C@@H](c4nc5 ccccc5s4)O)NC(=O)C(F)(F)F; CC(C)(C)[CH]( NC(=O)C(F)(F)F)C(=O)N1Cc2ccccc2C[CH]1C(= O)N[CH](C[CH]3CCCNC3=O)[CH](O)c4sc5ccccc 5n4; CC(C)(C)C(C(=O)N1Cc2ccccc2CC1C(=O)N C(CC3CCCNC3=O)C(c4nc5ccccc5s4)O)NC(=O)C( F)(F)F; CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(= O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C[C@@H] 3CCCNC3=O)[C@H](O)c4sc5ccccc5n4; FC(F)(F )C(=O)NC(C(=O)N1Cc2ccccc2CC1C(=O)NC(CC1C CCNC1=O)C(O)c1nc2ccccc2s1)C(C)(C)C |
(3S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-2-[3-methyl-N-(trifluoroacetyl)-L-valyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide |
| 14649 | A1C3Q CHEMBL1709719 |
10 | C11 H8 N2 S | InChI=1S/C11H8N2S/c12-11- 13-10-8-4-2-1-3-7(8)5-6-9 (10)14-11/h1-6H,(H2,12,13 ); FECQXVPRUCCUIL-UHFFFAOYSA-N |
Nc1nc2c(ccc3ccccc32)s1; Nc1sc2ccc3ccccc3 c2n1; c1ccc2c(c1)ccc3c2nc(s3)N |
naphtho[1,2-d][1,3]thiazol-2-amine |
| 14650 | A1C3U | 8 | C12 H10 N2 S | InChI=1S/C12H10N2S/c1-7-6 -10-11(14-12(13)15-10)9-5 -3-2-4-8(7)9/h2-6H,1H3,(H 2,13,14); JQZQMZXXJFFVFE-UHFFFAOYSA-N |
Cc1cc2sc(N)nc2c2ccccc12; Cc1cc2c(c3c1ccc c3)nc(s2)N; Cc1cc2sc(N)nc2c3ccccc13 |
5-methylnaphtho[1,2-d][1,3]thiazol-2-amine |
| 14651 | A1C3V CHEMBL1222330 |
0 | C14 H19 N O4 | InChI=1S/C14H19NO4/c1-14( 2,3)19-13(18)15-11(12(16) 17)9-10-7-5-4-6-8-10/h4-8 ,11H,9H2,1-3H3,(H,15,18)( H,16,17)/t11-/m0/s1; ZYJPUMXJBDHSIF-NSHDSACASA-N |
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O; CC(C)(C)OC(=O)N[CH](Cc1ccccc1)C(O)=O; O= C(O)C(NC(=O)OC(C)(C)C)Cc1ccccc1; CC(C)(C )OC(=O)NC(Cc1ccccc1)C(=O)O; CC(C)(C)OC(= O)N[C@@H](Cc1ccccc1)C(O)=O |
N-(tert-butoxycarbonyl)-L-phenylalanine |
| 14652 | A1C5K | 2 | C40 H39 F3 N8 O2 | InChI=1S/C40H39F3N8O2/c1- 4-28-31(42)11-9-25-7-5-8- 29(34(25)28)36-35(43)37-3 0(21-46-36)38(48-39(47-37 )53-23-40-14-6-17-50(40)2 2-26(41)19-40)49(3)32-13- 18-51(24(32)2)33(52)12-10 -27-20-44-15-16-45-27/h1, 5,7-9,11,15-16,20-21,24,2 6,32H,6,10,12-14,17-19,22 -23H2,2-3H3/t24-,26-,32-, 40+/m1/s1; RUHMWAWGMHOHTK-ZLIJNCHHSA-N |
C[C@@H]1[C@@H](CCN1C(=O)CCc2cnccn2)N(C)c 3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc6c(F)c(n cc36)c7cccc8ccc(F)c(C#C)c78; FC1CC2(CCCN 2C1)COc1nc2c(F)c(ncc2c(n1)N(C)C1CCN(C(=O )CCc2cnccn2)C1C)c1cccc2ccc(F)c(C#C)c21; CC1C(CCN1C(=O)CCc2cnccn2)N(C)c3c4cnc(c(c 4nc(n3)OCC56CCCN5CC(C6)F)F)c7cccc8c7c(c( cc8)F)C#C; C[C@@H]1[C@@H](CCN1C(=O)CCc2c nccn2)N(C)c3c4cnc(c(c4nc(n3)OC[C@@]56CCC N5C[C@@H](C6)F)F)c7cccc8c7c(c(cc8)F)C#C; C[CH]1[CH](CCN1C(=O)CCc2cnccn2)N(C)c3nc (OC[C]45CCCN4C[CH](F)C5)nc6c(F)c(ncc36)c 7cccc8ccc(F)c(C#C)c78 |
1-[(2R,3R)-3-{[(7P)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl](methyl)amino}-2-methylpyrrolidin-1-yl]-3-(pyrazin-2-yl)propan-1-one |
| 14653 | A1C6O | 1 | C23 H20 Cl F N4 O3 | InChI=1S/C23H20ClFN4O3/c2 4-17-7-8-18-19(20(17)25)2 3(32-22(31)27-18)9-4-10-2 8(14-23)21(30)16-11-26-29 (13-16)12-15-5-2-1-3-6-15 /h1-3,5-8,11,13H,4,9-10,1 2,14H2,(H,27,31)/t23-/m0/ s1; RIFZPZCJVGZLLV-QHCPKHFHSA-N |
c1ccc(cc1)Cn2cc(cn2)C(=O)N3CCCC4(C3)c5c( ccc(c5F)Cl)NC(=O)O4; c1ccc(cc1)Cn2cc(cn2 )C(=O)N3CCC[C@]4(C3)c5c(ccc(c5F)Cl)NC(=O )O4; Fc1c(Cl)ccc2NC(=O)O[C@]3(CCCN(C3)C( =O)c4cnn(Cc5ccccc5)c4)c12; Fc1c(Cl)ccc2N C(=O)O[C]3(CCCN(C3)C(=O)c4cnn(Cc5ccccc5) c4)c12; Clc1ccc2NC(=O)OC3(CCCN(C3)C(=O)c 3cn(Cc4ccccc4)nc3)c2c1F |
(3'R)-1'-(1-benzyl-1H-pyrazole-4-carbonyl)-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1H)-one |
| 14654 | A1C6Q | 1 | C23 H21 Cl F N5 O3 | InChI=1S/C23H21ClFN5O3/c2 4-16-7-8-17-18(19(16)25)2 3(33-22(32)28-17)9-4-10-2 9(13-23)21(31)15-11-27-30 (20(15)26)12-14-5-2-1-3-6 -14/h1-3,5-8,11H,4,9-10,1 2-13,26H2,(H,28,32)/t23-/ m0/s1; GZJMYPKPSPANNT-QHCPKHFHSA-N |
c1ccc(cc1)Cn2c(c(cn2)C(=O)N3CCCC4(C3)c5c (ccc(c5F)Cl)NC(=O)O4)N; Nc1n(Cc2ccccc2)n cc1C(=O)N3CCC[C@@]4(C3)OC(=O)Nc5ccc(Cl)c (F)c45; Nc1n(Cc2ccccc2)ncc1C(=O)N1CCCC2( C1)OC(=O)Nc1ccc(Cl)c(F)c12; Nc1n(Cc2cccc c2)ncc1C(=O)N3CCC[C]4(C3)OC(=O)Nc5ccc(Cl )c(F)c45; c1ccc(cc1)Cn2c(c(cn2)C(=O)N3CC C[C@]4(C3)c5c(ccc(c5F)Cl)NC(=O)O4)N |
(3'R)-1'-(5-amino-1-benzyl-1H-pyrazole-4-carbonyl)-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1H)-one |
| 14655 | A1C6Z | 1 | C23 H18 Cl F4 N5 O4 | InChI=1S/C23H18ClF4N5O4/c 24-13-6-7-14-17(18(13)25) 22(37-21(35)31-14)8-3-9-3 2(11-22)20(34)12-10-30-33 (19(12)29)15-4-1-2-5-16(1 5)36-23(26,27)28/h1-2,4-7 ,10H,3,8-9,11,29H2,(H,31, 35)/t22-/m0/s1; ASIKISGLYLZZMX-QFIPXVFZSA-N |
Nc1n(ncc1C(=O)N2CCC[C@@]3(C2)OC(=O)Nc4cc c(Cl)c(F)c34)c5ccccc5OC(F)(F)F; FC(F)(F) Oc1ccccc1n1ncc(c1N)C(=O)N1CCCC2(C1)OC(=O )Nc1ccc(Cl)c(F)c12; c1ccc(c(c1)n2c(c(cn2 )C(=O)N3CCC[C@]4(C3)c5c(ccc(c5F)Cl)NC(=O )O4)N)OC(F)(F)F; c1ccc(c(c1)n2c(c(cn2)C( =O)N3CCCC4(C3)c5c(ccc(c5F)Cl)NC(=O)O4)N) OC(F)(F)F; Nc1n(ncc1C(=O)N2CCC[C]3(C2)OC (=O)Nc4ccc(Cl)c(F)c34)c5ccccc5OC(F)(F)F |
(3'R)-1'-{(1P)-5-amino-1-[2-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carbonyl}-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1H)-one |
| 14656 | A1C7M | 1 | C20 H20 Cl F4 N5 O3 | InChI=1S/C20H20ClF4N5O3/c 1-2-13(20(23,24)25)30-16( 26)10(8-27-30)17(31)29-7- 3-6-19(9-29)14-12(28-18(3 2)33-19)5-4-11(21)15(14)2 2/h4-5,8,13H,2-3,6-7,9,26 H2,1H3,(H,28,32)/t13-,19- /m0/s1; YJYGVGUKZJMLBY-DJJJIMSYSA-N |
CCC(C(F)(F)F)n1c(c(cn1)C(=O)N2CCCC3(C2)c 4c(ccc(c4F)Cl)NC(=O)O3)N; CC[C@H](n1ncc( c1N)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc4ccc(Cl) c(F)c34)C(F)(F)F; CC[CH](n1ncc(c1N)C(=O) N2CCC[C]3(C2)OC(=O)Nc4ccc(Cl)c(F)c34)C(F )(F)F; FC(F)(F)C(CC)n1ncc(c1N)C(=O)N1CCC C2(C1)OC(=O)Nc1ccc(Cl)c(F)c12; CC[C@@H]( C(F)(F)F)n1c(c(cn1)C(=O)N2CCC[C@]3(C2)c4 c(ccc(c4F)Cl)NC(=O)O3)N |
(3'R)-1'-{5-amino-1-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-pyrazole-4-carbonyl}-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1H)-one |
| 14657 | A1C90 | 4 | C12 H16 N2 O2 | InChI=1S/C12H16N2O2/c13-1 0-4-3-5-11(8-10)16-9-12(1 5)14-6-1-2-7-14/h3-5,8H,1 -2,6-7,9,13H2; UIQIQMDWGKDTMP-UHFFFAOYSA-N |
c1cc(cc(c1)OCC(=O)N2CCCC2)N; Nc1cccc(OCC (=O)N2CCCC2)c1; O=C(COc1cccc(N)c1)N1CCCC 1 |
2-(3-aminophenoxy)-1-(pyrrolidin-1-yl)ethan-1-one |
| 14658 | A1C91 | 2 | C17 H23 F N2 O | InChI=1S/C17H23FN2O/c1-19 -15-7-11-20(12-8-15)16(21 )17(9-2-10-17)13-3-5-14(1 8)6-4-13/h3-6,15,19H,2,7- 12H2,1H3; UDZIRMDYLQJKET-UHFFFAOYSA-N |
CNC1CCN(CC1)C(=O)C2(CCC2)c3ccc(F)cc3; O= C(N1CCC(NC)CC1)C1(CCC1)c1ccc(F)cc1; CNC1 CCN(CC1)C(=O)C2(CCC2)c3ccc(cc3)F |
[1-(4-fluorophenyl)cyclobutyl][4-(methylamino)piperidin-1-yl]methanone |
| 14659 | A1C92 | 1 | C13 H25 N O | InChI=1S/C13H25NO/c1-2-11 -5-7-12(8-6-11)14-10-13-4 -3-9-15-13/h11-14H,2-10H2 ,1H3/t11-,12-,13-/m1/s1; OQZVAWFLKXOTAU-JHJVBQTASA-N |
CC[C@H]1CC[C@@H](CC1)NC[C@H]2CCCO2; CC[C H]1CC[CH](CC1)NC[CH]2CCCO2; CCC1CCC(CC1) NC[C@H]2CCCO2; CCC1CCC(CC1)NCC2CCCO2; CC C1CCC(CC1)NCC1CCCO1 |
(1r,4R)-4-ethyl-N-{[(2R)-oxolan-2-yl]methyl}cyclohexan-1-amine |
| 14660 | A1C93 | 1 | C10 H13 N3 O2 | InChI=1S/C10H13N3O2/c14-1 0(9-6-11-2-3-12-9)13-5-8- 1-4-15-7-8/h2-3,6,8H,1,4- 5,7H2,(H,13,14)/t8-/m0/s1; IDTUUUVVDYRELL-QMMMGPOBSA-N |
c1cnc(cn1)C(=O)NCC2CCOC2; c1cnc(cn1)C(=O )NC[C@@H]2CCOC2; O=C(NC[CH]1CCOC1)c2cncc n2; O=C(NCC1CCOC1)c1cnccn1; O=C(NC[C@@H] 1CCOC1)c2cnccn2 |
N-{[(3S)-oxolan-3-yl]methyl}pyrazine-2-carboxamide |
| 14661 | A1C94 | 0 | C11 H16 N2 O | InChI=1S/C11H16N2O/c1-3-8 (2)13-11(14)9-6-4-5-7-10( 9)12/h4-8H,3,12H2,1-2H3,( H,13,14)/t8-/m0/s1; UOKULICTTSTSHO-QMMMGPOBSA-N |
CCC(C)NC(=O)c1ccccc1N; CC[C@H](C)NC(=O)c 1ccccc1N; CC[CH](C)NC(=O)c1ccccc1N; O=C( NC(C)CC)c1ccccc1N |
2-amino-N-[(2S)-butan-2-yl]benzamide |
| 14662 | A1C95 | 1 | C12 H12 N2 | InChI=1S/C12H12N2/c13-12- 3-1-10(2-4-12)9-11-5-7-14 -8-6-11/h1-8H,9,13H2; WZXYYQHVDJMIFF-UHFFFAOYSA-N |
Nc1ccc(Cc2ccncc2)cc1; c1cc(ccc1Cc2ccncc2 )N; Nc1ccc(cc1)Cc1ccncc1 |
4-[(pyridin-4-yl)methyl]aniline |
| 14663 | A1C9N | 0 | C52 H85 B N4 O17 | InChI=1S/C52H85BN4O17/c1- 15-37-52(10)44(73-49(62)7 4-52)32(6)57(13)26-28(2)2 4-50(8,63)43(71-47-41(59) 36(56(11)12)23-29(3)67-47 )30(4)42(31(5)46(60)69-37 )70-39-25-51(9,65-14)45(3 3(7)68-39)72-48(61)55-22- 21-54-38(58)20-19-34-17-1 6-18-35-27-66-53(64)40(34 )35/h16-18,28-33,36-37,39 ,41-45,47,59,63-64H,15,19 -27H2,1-14H3,(H,54,58)(H, 55,61)/t28-,29-,30+,31-,3 2-,33+,36-,37-,39+,41-,42 +,43-,44-,45+,47+,50-,51- ,52-/m1/s1; IWVXIFHFFPYMEG-JOHCKVAGSA-N |
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@ @](C)(OC)[C@@H](OC(=O)NCCNC(=O)CCc3cccc4 COB(O)c34)[C@H](C)O2)[C@H](C)[C@@H](O[C@ @H]5O[C@H](C)C[C@H]([C@H]5O)N(C)C)[C@](C )(O)C[C@@H](C)CN(C)[C@H](C)[C@H]6OC(=O)O [C@]16C; B1(c2c(cccc2CCC(=O)NCCNC(=O)OC3 C(OC(CC3(C)OC)OC4C(C(C(CC(CN(C(C5C(C(OC( =O)C4C)CC)(OC(=O)O5)C)C)C)C)(C)O)OC6C(C( CC(O6)C)N(C)C)O)C)C)CO1)O; B1(c2c(cccc2C CC(=O)NCCNC(=O)O[C@H]3[C@@H](O[C@H](C[C@ @]3(C)OC)O[C@H]4[C@@H]([C@H]([C@](C[C@H] (CN([C@@H]([C@@H]5[C@@]([C@H](OC(=O)[C@@ H]4C)CC)(OC(=O)O5)C)C)C)C)(C)O)O[C@H]6[C @@H]([C@@H](C[C@H](O6)C)N(C)C)O)C)C)CO1) O; OB1OCc2cccc(CCC(=O)NCCNC(=O)OC3C(C)OC (CC3(C)OC)OC3C(C)C(=O)OC(CC)C4(C)OC(=O)O C4C(C)N(C)CC(C)CC(C)(O)C(OC4OC(C)CC(N(C) C)C4O)C3C)c12; CC[CH]1OC(=O)[CH](C)[CH]( O[CH]2C[C](C)(OC)[CH](OC(=O)NCCNC(=O)CCc 3cccc4COB(O)c34)[CH](C)O2)[CH](C)[CH](O[ CH]5O[CH](C)C[CH]([CH]5O)N(C)C)[C](C)(O) C[CH](C)CN(C)[CH](C)[CH]6OC(=O)O[C]16C |
AZI-BB2 |
| 14664 | A1C9Q | 1 | C11 H17 N3 O | InChI=1S/C11H17N3O/c1-8(2 )13-10-9(6-5-7-12-10)11(1 5)14(3)4/h5-8H,1-4H3,(H,1 2,13); FZDSOHOHCVRJNU-UHFFFAOYSA-N |
CC(C)Nc1ncccc1C(=O)N(C)C; CC(C)Nc1c(cccn 1)C(=O)N(C)C |
N,N-dimethyl-2-[(propan-2-yl)amino]pyridine-3-carboxamide |
| 14665 | A1C9S | 1 | C12 H11 N O3 | InChI=1S/C12H11NO3/c1-8-4 -5-9(7-10(8)14)13-12(15)1 1-3-2-6-16-11/h2-7,14H,1H 3,(H,13,15); DIPYUCDKLWIPQH-UHFFFAOYSA-N |
O=C(Nc1ccc(C)c(O)c1)c1ccco1; Cc1ccc(NC(= O)c2occc2)cc1O; Cc1ccc(cc1O)NC(=O)c2ccco 2 |
N-(3-hydroxy-4-methylphenyl)furan-2-carboxamide |
| 14666 | A1C9T | 1 | C9 H9 Cl N2 O | InChI=1S/C9H9ClN2O/c10-6- 1-4-8(11-5-6)9(13)12-7-2- 3-7/h1,4-5,7H,2-3H2,(H,12 ,13); WXIRTURNONXVMW-UHFFFAOYSA-N |
Clc1ccc(nc1)C(=O)NC2CC2; Clc1cnc(cc1)C(= O)NC1CC1; c1cc(ncc1Cl)C(=O)NC2CC2 |
5-chloro-N-cyclopropylpyridine-2-carboxamide |
| 14667 | A1C9U | 1 | C10 H12 N4 | InChI=1S/C10H12N4/c1-8(11 )10-7-14(13-12-10)9-5-3-2 -4-6-9/h2-8H,11H2,1H3/t8- /m1/s1; WHLMWNCAOOBOTJ-MRVPVSSYSA-N |
C[C@@H](N)c1cn(nn1)c2ccccc2; C[CH](N)c1c n(nn1)c2ccccc2; CC(N)c1cn(nn1)c1ccccc1; CC(c1cn(nn1)c2ccccc2)N; C[C@H](c1cn(nn1) c2ccccc2)N |
(1R)-1-(1-phenyl-1H-1,2,3-triazol-4-yl)ethan-1-amine |
| 14668 | A1C9V | 1 | C16 H14 N4 S | InChI=1S/C16H14N4S/c1-10( 2)11-4-5-13-14(8-11)21-16 (19-13)12-9-18-20-7-3-6-1 7-15(12)20/h3-10H,1-2H3; HCYJQCVFHNLVBV-UHFFFAOYSA-N |
CC(C)c1ccc2c(c1)sc(n2)c3cnn4c3nccc4; CC( C)c1ccc2nc(sc2c1)c3cnn4cccnc34; CC(C)c1c cc2nc(sc2c1)c1cnn2cccnc21 |
(8S)-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]pyrazolo[1,5-a]pyrimidine |
| 14669 | A1C9X | 2 | C11 H12 F N O2 | InChI=1S/C11H12FNO2/c1-7- 6-13(8(2)14)10-5-3-4-9(12 )11(10)15-7/h3-5,7H,6H2,1 -2H3/t7-/m1/s1; QFYVKVSXHXQAQZ-SSDOTTSWSA-N |
C[C@@H]1CN(c2cccc(c2O1)F)C(=O)C; C[CH]1C N(C(C)=O)c2cccc(F)c2O1; CC1CN(c2cccc(c2O 1)F)C(=O)C; C[C@@H]1CN(C(C)=O)c2cccc(F)c 2O1; CC(=O)N1CC(C)Oc2c(F)cccc21 |
1-[(2R)-8-fluoro-2-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethan-1-one |
| 14670 | A1C9Y | 1 | C11 H14 N2 O2 | InChI=1S/C11H14N2O2/c1-7( 8-4-5-8)13-11(15)9-3-2-6- 12-10(9)14/h2-3,6-8H,4-5H 2,1H3,(H,12,14)(H,13,15)/ t7-/m0/s1; JWAIUNSAJMVLEO-ZETCQYMHSA-N |
C[C@H](NC(=O)C1=CC=CNC1=O)C2CC2; C[CH](N C(=O)C1=CC=CNC1=O)C2CC2; O=C(NC(C)C1CC1) C1=CC=CNC1=O; CC(C1CC1)NC(=O)C2=CC=CNC2= O; C[C@@H](C1CC1)NC(=O)C2=CC=CNC2=O |
N-[(1S)-1-cyclopropylethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide |
| 14671 | A1C9Z | 1 | C11 H22 N2 O | InChI=1S/C11H22N2O/c1-12- 11(14)9-13(2)10-7-5-3-4-6 -8-10/h10H,3-9H2,1-2H3,(H ,12,14); PUSPCRKLLFPKEY-UHFFFAOYSA-N |
CNC(=O)CN(C)C1CCCCCC1; CN(CC(=O)NC)C1CCC CCC1 |
N~2~-cycloheptyl-N,N~2~-dimethylglycinamide |
| 14672 | A1CA1 | 1 | C5 H8 O7 | InChI=1S/C5H8O7/c6-3(7)1- 2-5(10,12-11)4(8)9/h10-11 H,1-2H2,(H,6,7)(H,8,9)/t5 -/m0/s1; IHRVEKFTFSYRQQ-YFKPBYRVSA-N |
OO[C@@](O)(CCC(O)=O)C(O)=O; OO[C](O)(CCC (O)=O)C(O)=O; C(CC(C(=O)O)(O)OO)C(=O)O; C(C[C@](C(=O)O)(O)OO)C(=O)O; OC(=O)CCC(O )(OO)C(=O)O |
(2S)-2-hydroperoxy-2-hydroxypentanedioic acid |
| 14673 | A1CA2 CHEMBL1407110 |
1 | C25 H41 N O3 S | InChI=1S/C25H41NO3S/c1-19 (2)10-7-11-20(3)12-8-13-2 1(4)14-9-15-22(5)16-17-30 -18-24(25(28)29)26-23(6)2 7/h10,12,14,16,24H,7-9,11 ,13,15,17-18H2,1-6H3,(H,2 6,27)(H,28,29)/t24-/m0/s1; PKFBJSDMCRJYDC-DEOSSOPVSA-N |
CC(=CCCC(=CCCC(=CCCC(=CCSCC(C(=O)O)NC(=O )C)C)C)C)C; CC(=CCC/C(=C/CC/C(=C/CC/C(=C /CSC[C@@H](C(=O)O)NC(=O)C)/C)/C)/C)C; CC (C)=CCCC(C)=CCCC(C)=CCCC(C)=CCSC[CH](NC( C)=O)C(O)=O; CC(C)=CCCC(/C)=C\CC\C(C)=C/ CCC(/C)=C\CSC[C@H](NC(C)=O)C(O)=O; O=C(C )NC(CSC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C= C(/C)C)C(=O)O |
N-acetyl-S-geranylgeranyl-L-cysteine; N-acetyl-S-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]-L-cysteine |
| 14674 | A1CA3 | 7 | C14 H26 N2 O2 | InChI=1S/C14H26N2O2/c1-2- 3-4-5-6-10-13(17)16-12-9- 7-8-11-15-14(12)18/h12H,2 -11H2,1H3,(H,15,18)(H,16, 17); MVDRULJBGMOKJF-UHFFFAOYSA-N |
CCCCCCCC(=O)N[CH]1CCCCNC1=O; CCCCCCCC(=O )N[C@@H]1CCCCNC1=O; CCCCCCCC(=O)NC1CCCCN C1=O |
N-[(3R)-2-oxoazepan-3-yl]octanamide |
| 14675 | A1CA4 | 1 | C36 H47 F N6 O5 | InChI=1S/C36H47FN6O5/c1-2 3-13-14-25(27(37)19-23)21 -33(45)42-17-15-28(38-32( 44)16-18-43-31-12-8-7-11- 29(31)40-36(43)48)26(22-4 2)34(46)39-30(35(47)41(2) 3)20-24-9-5-4-6-10-24/h7- 8,11-14,19,24,26,28,30H,4 -6,9-10,15-18,20-22H2,1-3 H3,(H,38,44)(H,39,46)(H,4 0,48)/t26-,28+,30-/m1/s1; BTOHHWKNNMWWQD-JNQIMCCTSA-N |
Cc1ccc(c(c1)F)CC(=O)N2CCC(C(C2)C(=O)NC(C C3CCCCC3)C(=O)N(C)C)NC(=O)CCN4c5ccccc5NC 4=O; CN(C)C(=O)C(CC1CCCCC1)NC(=O)C1CN(CC C1NC(=O)CCN1c2ccccc2NC1=O)C(=O)Cc1ccc(C) cc1F; Cc1ccc(c(c1)F)CC(=O)N2CC[C@@H]([C@ @H](C2)C(=O)N[C@H](CC3CCCCC3)C(=O)N(C)C) NC(=O)CCN4c5ccccc5NC4=O; CN(C)C(=O)[C@@H ](CC1CCCCC1)NC(=O)[C@@H]2CN(CC[C@@H]2NC( =O)CCN3C(=O)Nc4ccccc34)C(=O)Cc5ccc(C)cc5 F; CN(C)C(=O)[CH](CC1CCCCC1)NC(=O)[CH]2C N(CC[CH]2NC(=O)CCN3C(=O)Nc4ccccc34)C(=O) Cc5ccc(C)cc5F |
(3R,4S)-N-[(2R)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1-[(2-fluoro-4-methylphenyl)acetyl]-4-[3-(2-oxo-2,3-dihydro-1H-1,3-benzimidazol-1-yl)propanamido]piperidine-3-carboxamide |
| 14676 | A1CA5 | 1 | C37 H50 F N7 O7 S | InChI=1S/C37H50FN7O7S/c1- 4-53(51,52)43-26-12-13-30 -32(21-26)45(37(50)42-30) 17-15-33(46)40-29-14-16-4 4(34(47)20-25-11-10-23(2) 18-28(25)38)22-27(29)35(4 8)41-31(36(49)39-3)19-24- 8-6-5-7-9-24/h10-13,18,21 ,24,27,29,31,43H,4-9,14-1 7,19-20,22H2,1-3H3,(H,39, 49)(H,40,46)(H,41,48)(H,4 2,50)/t27-,29+,31-/m1/s1; NHKXBVAOERUWNL-SXQNJKPJSA-N |
CNC(=O)C(CC1CCCCC1)NC(=O)C1CN(CCC1NC(=O) CCN1c2cc(ccc2NC1=O)NS(=O)(=O)CC)C(=O)Cc1 ccc(C)cc1F; CCS(=O)(=O)Nc1ccc2c(c1)N(C(= O)N2)CCC(=O)N[C@H]3CCN(C[C@H]3C(=O)N[C@H ](CC4CCCCC4)C(=O)NC)C(=O)Cc5ccc(cc5F)C; CCS(=O)(=O)Nc1ccc2c(c1)N(C(=O)N2)CCC(=O) NC3CCN(CC3C(=O)NC(CC4CCCCC4)C(=O)NC)C(=O )Cc5ccc(cc5F)C; CC[S](=O)(=O)Nc1ccc2NC(= O)N(CCC(=O)N[C@H]3CCN(C[C@H]3C(=O)N[C@H] (CC4CCCCC4)C(=O)NC)C(=O)Cc5ccc(C)cc5F)c2 c1; CC[S](=O)(=O)Nc1ccc2NC(=O)N(CCC(=O)N [CH]3CCN(C[CH]3C(=O)N[CH](CC4CCCCC4)C(=O )NC)C(=O)Cc5ccc(C)cc5F)c2c1 |
(3R,4S)-N-[(2R)-3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]-4-{3-[6-(ethanesulfonamido)-2-oxo-2,3-dihydro-1H-1,3-benzimidazol-1-yl]propanamido}-1-[(2-fluoro-4-methylphenyl)acetyl]piperidine-3-carboxamide |
| 14677 | A1CA8 CHEMBL1441332 |
1 | C12 H11 N O2 S | InChI=1S/C12H11NO2S/c14-1 2(15)10-3-1-2-4-11(10)13- 7-9-5-6-16-8-9/h1-6,8,13H ,7H2,(H,14,15); CQPYVRZZIPFQIS-UHFFFAOYSA-N |
O=C(O)c1ccccc1NCc1ccsc1; c1ccc(c(c1)C(=O )O)NCc2ccsc2; OC(=O)c1ccccc1NCc2cscc2 |
2-{[(thiophen-3-yl)methyl]amino}benzoic acid |
| 14678 | A1CA9 CHEMBL1509357 |
3 | C12 H8 N4 O S | InChI=1S/C12H8N4OS/c17-11 (16-12-15-5-6-18-12)8-1-2 -9-10(7-8)14-4-3-13-9/h1- 7H,(H,15,16,17); GKTOUDJRQSWCBO-UHFFFAOYSA-N |
O=C(Nc1sccn1)c2ccc3nccnc3c2; O=C(Nc1nccs 1)c1cc2nccnc2cc1; c1cc2c(cc1C(=O)Nc3nccs 3)nccn2 |
N-(1,3-thiazol-2-yl)quinoxaline-6-carboxamide |
| 14679 | A1CAA CHEMBL6068512 |
1 | C17 H10 F2 N2 O3 S | InChI=1S/C17H10F2N2O3S/c1 -25(23,24)16-3-2-9(8-20)4 -11(16)13-7-15(22)17-12(1 9)5-10(18)6-14(17)21-13/h 2-7H,1H3,(H,21,22); RBUBBZVQPHSZEZ-UHFFFAOYSA-N |
CS(=O)(=O)c1ccc(C#N)cc1C1=CC(=O)c2c(cc(F )cc2F)N1; C[S](=O)(=O)c1ccc(cc1C2=CC(=O) c3c(F)cc(F)cc3N2)C#N; CS(=O)(=O)c1ccc(cc 1C2=CC(=O)c3c(cc(cc3F)F)N2)C#N |
(3P)-3-(5,7-difluoro-4-oxo-1,4-dihydroquinolin-2-yl)-4-(methanesulfonyl)benzonitrile |
| 14680 | A1CAB | 1 | C5 H7 N O2 | InChI=1S/C5H7NO2/c7-5(8)4 -2-1-3-6-4/h3-4H,1-2H2,(H ,7,8)/t4-/m0/s1; DWAKNKKXGALPNW-BYPYZUCNSA-N |
C1CC(N=C1)C(=O)O; O=C(O)C1CCC=N1; OC(=O) [CH]1CCC=N1; OC(=O)[C@@H]1CCC=N1; C1C[C@ H](N=C1)C(=O)O |
(2S)-3,4-dihydro-2H-pyrrole-2-carboxylic acid |
| 14681 | A1CAC | 4 | C25 H25 N5 O3 | InChI=1S/C25H25N5O3/c31-2 2-6-5-21(24(32)28-22)30-1 4-16-11-15(3-4-19(16)25(3 0)33)20-12-17(13-29-9-1-2 -10-29)18-7-8-26-23(18)27 -20/h3-4,7-8,11-12,21H,1- 2,5-6,9-10,13-14H2,(H,26, 27)(H,28,31,32)/t21-/m0/s 1; SNZGVVSAMPFNLQ-NRFANRHFSA-N |
O=C1CC[C@H](N2Cc3cc(ccc3C2=O)c4cc(CN5CCC C5)c6cc[nH]c6n4)C(=O)N1; c1cc2c(cc1c3cc( c4cc[nH]c4n3)CN5CCCC5)CN(C2=O)[C@H]6CCC( =O)NC6=O; c1cc2c(cc1c3cc(c4cc[nH]c4n3)CN 5CCCC5)CN(C2=O)C6CCC(=O)NC6=O; O=C1CC[CH ](N2Cc3cc(ccc3C2=O)c4cc(CN5CCCC5)c6cc[nH ]c6n4)C(=O)N1; O=C1NC(=O)CCC1N1Cc2cc(ccc 2C1=O)c1cc(CN2CCCC2)c2cc[NH]c2n1 |
(3S)-3-[(5M)-1-oxo-5-{4-[(pyrrolidin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione |
| 14682 | A1CAD | 1 | C23 H24 F2 N8 O2 S | InChI=1S/C23H24F2N8O2S/c1 -12-7-18(31-30-12)27-22-1 9(13-5-6-13)20(17-10-32(2 )11-26-17)28-23(29-22)33( 3)21-15(24)8-14(9-16(21)2 5)36(4,34)35/h7-11,13H,5- 6H2,1-4H3,(H2,27,28,29,30 ,31); POKVQQVLRJLUAK-UHFFFAOYSA-N |
Cn1cnc(c1)c2nc(nc(Nc3cc(C)[nH]n3)c2C4CC4 )N(C)c5c(F)cc(cc5F)[S](C)(=O)=O; CS(=O)( =O)c1cc(F)c(c(F)c1)N(C)c1nc(Nc2cc(C)[NH] n2)c(C2CC2)c(n1)c1cn(C)cn1; Cc1cc(n[nH]1 )Nc2c(c(nc(n2)N(C)c3c(cc(cc3F)S(=O)(=O)C )F)c4cn(cn4)C)C5CC5 |
5-cyclopropyl-N~2~-[2,6-difluoro-4-(methanesulfonyl)phenyl]-N~2~-methyl-6-(1-methyl-1H-imidazol-4-yl)-N~4~-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine |
| 14683 | A1CAE | 1 | C22 H28 N4 O5 S | InChI=1S/C22H28N4O5S/c1-2 2(9-10-22)24-21(28)31-16- 6-5-15(12-16)18-13-19(26- 25-18)23-20(27)11-14-3-7- 17(8-4-14)32(2,29)30/h3-4 ,7-8,13,15-16H,5-6,9-12H2 ,1-2H3,(H,24,28)(H2,23,25 ,26,27)/t15-,16-/m1/s1; JJKXCNWITYNPPG-HZPDHXFCSA-N |
O=C(Nc1cc([NH]n1)C1CCC(OC(=O)NC2(C)CC2)C 1)Cc1ccc(cc1)S(C)(=O)=O; CC1(CC1)NC(=O)O [CH]2CC[CH](C2)c3[nH]nc(NC(=O)Cc4ccc(cc4 )[S](C)(=O)=O)c3; CC1(CC1)NC(=O)OC2CCC(C 2)c3cc(n[nH]3)NC(=O)Cc4ccc(cc4)S(=O)(=O) C; CC1(CC1)NC(=O)O[C@@H]2CC[C@@H](C2)c3c c(n[nH]3)NC(=O)Cc4ccc(cc4)S(=O)(=O)C; CC 1(CC1)NC(=O)O[C@@H]2CC[C@@H](C2)c3[nH]nc (NC(=O)Cc4ccc(cc4)[S](C)(=O)=O)c3 |
(1R,3R)-3-(3-{2-[4-(methanesulfonyl)phenyl]acetamido}-1H-pyrazol-5-yl)cyclopentyl (1-methylcyclopropyl)carbamate |
| 14684 | A1CAF | 1 | C21 H32 N4 O3 | InChI=1S/C21H32N4O3/c1-13 (14-7-8-14)22-21(27)28-17 -10-9-16(11-17)18-12-19(2 5-24-18)23-20(26)15-5-3-2 -4-6-15/h12-17H,2-11H2,1H 3,(H,22,27)(H2,23,24,25,2 6)/t13-,16+,17+/m0/s1; GNVCEPSJOONGHL-IAOVAPTHSA-N |
C[C@H](C1CC1)NC(=O)O[C@@H]2CC[C@@H](C2)c 3cc(n[nH]3)NC(=O)C4CCCCC4; C[C@@H](NC(=O )O[C@@H]1CC[C@@H](C1)c2[nH]nc(NC(=O)C3CC CCC3)c2)C4CC4; CC(C1CC1)NC(=O)OC2CCC(C2) c3cc(n[nH]3)NC(=O)C4CCCCC4; C[CH](NC(=O) O[CH]1CC[CH](C1)c2[nH]nc(NC(=O)C3CCCCC3) c2)C4CC4; O=C(Nc1cc([NH]n1)C1CCC(OC(=O)N C(C)C2CC2)C1)C1CCCCC1 |
(1R,3R)-3-{3-[(cyclohexanecarbonyl)amino]-1H-pyrazol-5-yl}cyclopentyl [(1S)-1-cyclopropylethyl]carbamate |
| 14685 | A1CAG | 1 | C21 H27 N5 O3 | InChI=1S/C21H27N5O3/c1-21 (8-9-21)24-20(28)29-16-6- 5-15(11-16)17-12-18(26-25 -17)23-19(27)7-4-14-3-2-1 0-22-13-14/h2-3,10,12-13, 15-16H,4-9,11H2,1H3,(H,24 ,28)(H2,23,25,26,27)/t15- ,16-/m1/s1; ZPIADNJLBPEZRZ-HZPDHXFCSA-N |
CC1(CC1)NC(=O)OC2CCC(C2)c3cc(n[nH]3)NC(= O)CCc4cccnc4; CC1(CC1)NC(=O)O[C@@H]2CC[C @@H](C2)c3cc(n[nH]3)NC(=O)CCc4cccnc4; O= C(Nc1cc([NH]n1)C1CCC(OC(=O)NC2(C)CC2)C1) CCc1cccnc1; CC1(CC1)NC(=O)O[C@@H]2CC[C@@ H](C2)c3[nH]nc(NC(=O)CCc4cccnc4)c3; CC1( CC1)NC(=O)O[CH]2CC[CH](C2)c3[nH]nc(NC(=O )CCc4cccnc4)c3 |
(1R,3R)-3-{3-[3-(pyridin-3-yl)propanamido]-1H-pyrazol-5-yl}cyclopentyl (1-methylcyclopropyl)carbamate |
| 14686 | A1CAH | 1 | C19 H24 N6 O3 | InChI=1S/C19H24N6O3/c1-11 (12-2-3-12)22-19(27)28-14 -5-4-13(8-14)15-9-17(25-2 4-15)23-18(26)16-10-20-6- 7-21-16/h6-7,9-14H,2-5,8H 2,1H3,(H,22,27)(H2,23,24, 25,26)/t11-,13+,14+/m0/s1; AAIJQAZPXHSVEP-IACUBPJLSA-N |
C[C@@H](NC(=O)O[C@@H]1CC[C@@H](C1)c2[nH] nc(NC(=O)c3cnccn3)c2)C4CC4; C[CH](NC(=O) O[CH]1CC[CH](C1)c2[nH]nc(NC(=O)c3cnccn3) c2)C4CC4; C[C@H](C1CC1)NC(=O)O[C@@H]2CC[ C@@H](C2)c3cc(n[nH]3)NC(=O)c4cnccn4; CC( C1CC1)NC(=O)OC2CCC(C2)c3cc(n[nH]3)NC(=O) c4cnccn4; O=C(Nc1cc([NH]n1)C1CCC(OC(=O)N C(C)C2CC2)C1)c1cnccn1 |
(1R,3R)-3-{3-[(pyrazine-2-carbonyl)amino]-1H-pyrazol-5-yl}cyclopentyl [(1S)-1-cyclopropylethyl]carbamate |
| 14687 | A1CAI CHEMBL5776550 |
1 | C21 H28 N4 O4 | InChI=1S/C21H28N4O4/c1-13 (2)22-21(27)29-17-9-6-15( 11-17)18-12-19(25-24-18)2 3-20(26)10-14-4-7-16(28-3 )8-5-14/h4-5,7-8,12-13,15 ,17H,6,9-11H2,1-3H3,(H,22 ,27)(H2,23,24,25,26)/t15- ,17-/m1/s1; OFSZDCXMNSCJLL-NVXWUHKLSA-N |
CC(C)NC(=O)OC1CCC(C1)c2cc(n[nH]2)NC(=O)C c3ccc(cc3)OC; COc1ccc(CC(=O)Nc2cc([nH]n2 )[CH]3CC[CH](C3)OC(=O)NC(C)C)cc1; CC(C)N C(=O)O[C@@H]1CC[C@@H](C1)c2cc(n[nH]2)NC( =O)Cc3ccc(cc3)OC; O=C(Nc1cc([NH]n1)C1CCC (OC(=O)NC(C)C)C1)Cc1ccc(OC)cc1; COc1ccc( CC(=O)Nc2cc([nH]n2)[C@H]3CC[C@H](C3)OC(= O)NC(C)C)cc1 |
(1R,3R)-3-{3-[2-(4-methoxyphenyl)acetamido]-1H-pyrazol-5-yl}cyclopentyl propan-2-ylcarbamate |
| 14688 | A1CAJ | 8 | C38 H50 N2 O8 S | InChI=1S/C38H50N2O8S/c1-2 7(2)25-40(49(43,44)30-18- 16-29(45-3)17-19-30)26-33 (41)32(23-28-11-6-5-7-12- 28)39-37(42)48-36-15-10-2 0-38(36)21-22-47-35(24-38 )31-13-8-9-14-34(31)46-4/ h5-9,11-14,16-19,27,32-33 ,35-36,41H,10,15,20-26H2, 1-4H3,(H,39,42)/t32-,33+, 35-,36-,38-/m0/s1; SLAPWWFZEIEUPQ-JCMMMJEOSA-N |
CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C @H]2CCC[C@@]23CCO[C@@H](C3)c4ccccc4OC)O) S(=O)(=O)c5ccc(cc5)OC; CC(C)CN(CC(C(Cc1c cccc1)NC(=O)OC2CCCC23CCOC(C3)c4ccccc4OC) O)S(=O)(=O)c5ccc(cc5)OC; COc1ccc(cc1)[S] (=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cccc c2)NC(=O)O[C@H]3CCC[C@@]34CCO[C@@H](C4)c 5ccccc5OC; COc1ccc(cc1)S(=O)(=O)N(CC(C)C )CC(O)C(Cc1ccccc1)NC(=O)OC1CCCC21CCOC(C2 )c1ccccc1OC; COc1ccc(cc1)[S](=O)(=O)N(CC (C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3 CCC[C]34CCO[CH](C4)c5ccccc5OC |
(1S,5S,7S)-7-(2-methoxyphenyl)-8-oxaspiro[4.5]decan-1-yl {(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate |
| 14689 | A1CAN | 2 | C41 H74 N7 O17 P3 S | InChI=1S/C41H74N7O17P3S/c 1-26(2)11-8-12-27(3)13-9- 14-28(4)15-10-16-29(5)21- 32(50)69-20-19-43-31(49)1 7-18-44-39(53)36(52)41(6, 7)23-62-68(59,60)65-67(57 ,58)61-22-30-35(64-66(54, 55)56)34(51)40(63-30)48-2 5-47-33-37(42)45-24-46-38 (33)48/h24-30,34-36,40,51 -52H,8-23H2,1-7H3,(H,43,4 9)(H,44,53)(H,57,58)(H,59 ,60)(H2,42,45,46)(H2,54,5 5,56)/t27-,28-,29+,30-,34 -,35-,36-,40-/m1/s1; NRJQGHHZMSOUEN-KBMDNNSFSA-N |
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C) CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)C O[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@ H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc2 3; CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)SCCNC (=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)( O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O )O; CC(C)CCC[CH](C)CCC[CH](C)CCC[CH](C)C C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P ](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[ CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23; CC(C) CCCC(C)CCCC(C)CCCC(C)CC(=O)SCCNC(=O)CCNC (=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C( C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O; C[C@ H](CCC[C@H](C)CCCC(C)C)CCC[C@H](C)CC(=O) SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O) OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1) n2cnc3c2ncnc3N)O)OP(=O)(O)O)O |
S-{(3R,5S,9S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (3S,7R,11R)-3,7,11,15-tetramethylhexadecanethioate (non-preferred name) |
| 14690 | A1CAO CHEMBL5494802 |
2 | C15 H13 N3 O5 S | InChI=1S/C15H13N3O5S/c16- 14-9-15(19)18(17-14)10-6- 7-12(13(8-10)24(20,21)22) 23-11-4-2-1-3-5-11/h1-8H, 9H2,(H2,16,17)(H,20,21,22 ); ZZSAILZSWKPTCT-UHFFFAOYSA-N |
c1ccc(cc1)Oc2ccc(cc2S(=O)(=O)O)N3C(=O)CC (=N3)N; O=S(=O)(O)c1cc(ccc1Oc1ccccc1)N1N =C(N)CC1=O; NC1=NN(C(=O)C1)c2ccc(Oc3cccc c3)c(c2)[S](O)(=O)=O |
(5M)-5-(3-amino-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)-2-phenoxybenzene-1-sulfonic acid |
| 14691 | A1CAR | 1 | C18 H17 F3 N4 O | InChI=1S/C18H17F3N4O/c19- 18(20,21)12-5-13(6-12)24- 10-14(7-22)25(17(24)26)16 -9-23-8-11-3-1-2-4-15(11) 16/h1-4,7-9,12-14,22H,5-6 ,10H2/b22-7+/t12-,13+,14- /m0/s1; ISNXQKFWVOXWSE-IDEFASCNSA-N |
FC(F)(F)C1CC(C1)N1CC(C=N)N(C1=O)c1cncc2c cccc21; FC(F)(F)[CH]1C[CH](C1)N2C[CH](C= N)N(C2=O)c3cncc4ccccc34; FC(F)(F)[C@@H]1 C[C@H](C1)N2C[C@H](C=N)N(C2=O)c3cncc4ccc cc34; c1ccc2c(c1)cncc2N3C(CN(C3=O)C4CC(C 4)C(F)(F)F)C=N; c1ccc2c(c1)cncc2N3[C@H]( CN(C3=O)C4CC(C4)C(F)(F)F)C=N |
(4S)-4-(iminomethyl)-3-(isoquinolin-4-yl)-1-[(1s,3R)-3-(trifluoromethyl)cyclobutyl]imidazolidin-2-one; NVP-BQO801, bound form |
| 14692 | A1CAS | 1 | C17 H10 F4 N2 O | InChI=1S/C17H10F4N2O/c18- 14-6-5-11(17(19,20)21)7-1 3(14)16(24)23-15-9-22-8-1 0-3-1-2-4-12(10)15/h1-9H, (H,23,24); CFJHQKCYXRNORA-UHFFFAOYSA-N |
c1ccc2c(c1)cncc2NC(=O)c3cc(ccc3F)C(F)(F) F; Fc1ccc(cc1C(=O)Nc2cncc3ccccc23)C(F)(F )F; FC(F)(F)c1cc(c(F)cc1)C(=O)Nc1cncc2cc ccc21 |
2-fluoro-N-(isoquinolin-4-yl)-5-(trifluoromethyl)benzamide |
| 14693 | A1CAV | 4 | C19 H21 N3 O4 | InChI=1S/C19H21N3O4/c23-1 5-4-3-14(17(24)21-15)22-9 -12-11(18(22)25)1-2-13-16 (12)26-10-19(13)5-7-20-8- 6-19/h1-2,14,20H,3-10H2,( H,21,23,24)/t14-/m0/s1; PMZFUWXTXQRRQU-AWEZNQCLSA-N |
c1cc2c(c3c1C(=O)N(C3)C4CCC(=O)NC4=O)OCC2 5CCNCC5; c1cc2c(c3c1C(=O)N(C3)[C@H]4CCC( =O)NC4=O)OCC25CCNCC5; O=C1CC[C@H](N2Cc3c 4OCC5(CCNCC5)c4ccc3C2=O)C(=O)N1; O=C1NC( =O)CCC1N1Cc2c3OCC4(CCNCC4)c3ccc2C1=O; O= C1CC[CH](N2Cc3c4OCC5(CCNCC5)c4ccc3C2=O)C (=O)N1 |
(3S)-3-(6-oxo-6,8-dihydro-2H,7H-spiro[furo[2,3-e]isoindole-3,4'-piperidin]-7-yl)piperidine-2,6-dione |
| 14694 | A1CAW | 4 | C17 H17 N5 O3 | InChI=1S/C17H17N5O3/c23-1 2-2-8-22(16(24)20-12)13-9 -19-15-14-11(1-7-21(13)15 )17(10-25-14)3-5-18-6-4-1 7/h1-2,7-9,18H,3-6,10H2,( H,20,23,24); HITBHRNBPVUXHP-UHFFFAOYSA-N |
O=C1NC(=O)N(C=C1)c2cnc3n2ccc4c3OCC45CCNC C5; c1cn2c(cnc2c3c1C4(CCNCC4)CO3)N5C=CC( =O)NC5=O; O=C1C=CN(C(=O)N1)c1cnc2c3OCC4( CCNCC4)c3ccn12 |
(1P)-1-[(4S)-8H-spiro[furo[2,3-c]imidazo[1,2-a]pyridine-7,4'-piperidin]-3-yl]pyrimidine-2,4(1H,3H)-dione |
| 14695 | A1CAY | 5 | C10 H16 N2 O7 | InChI=1S/C10H16N2O7/c1-3( 13)11-5-6(12-4(2)14)10(18 )19-8(7(5)15)9(16)17/h5-8 ,10,15,18H,1-2H3,(H,11,13 )(H,12,14)(H,16,17)/t5-,6 +,7+,8+,10-/m1/s1; SOXOUCOZZYMXPU-XPMMEUEASA-N |
CC(=O)N[C@@H]1[C@@H]([C@@H](O[C@@H]([C@H ]1O)C(=O)O)O)NC(=O)C; CC(=O)N[C@@H]1[C@H ](O)O[C@@H]([C@@H](O)[C@@H]1NC(C)=O)C(O) =O; OC1OC(C(O)C(NC(C)=O)C1NC(C)=O)C(=O)O ; CC(=O)NC1C(C(OC(C1O)C(=O)O)O)NC(=O)C; CC(=O)N[CH]1[CH](O)O[CH]([CH](O)[CH]1NC( C)=O)C(O)=O |
2,3-diacetamido-2,3-dideoxy-beta-D-mannopyranuronic acid |
| 14696 | A1CAZ | 4 | C12 H18 N2 O8 | InChI=1S/C12H18N2O8/c1-4( 15)13-7-8(14-5(2)16)12(20 )22-10(11(18)19)9(7)21-6( 3)17/h7-10,12,20H,1-3H3,( H,13,15)(H,14,16)(H,18,19 )/t7-,8+,9+,10+,12-/m1/s1; HTLNSXWBVAGZRH-UWKFXHKCSA-N |
OC1OC(C(OC(C)=O)C(NC(C)=O)C1NC(C)=O)C(=O )O; CC(=O)N[C@@H]1[C@@H]([C@@H](O[C@@H]( [C@H]1OC(=O)C)C(=O)O)O)NC(=O)C; CC(=O)N[ CH]1[CH](O)O[CH]([CH](OC(C)=O)[CH]1NC(C) =O)C(O)=O; CC(=O)N[C@@H]1[C@H](O)O[C@@H] ([C@@H](OC(C)=O)[C@@H]1NC(C)=O)C(O)=O; C C(=O)NC1C(C(OC(C1OC(=O)C)C(=O)O)O)NC(=O) C |
2,3-diacetamido-4-O-acetyl-2,3-dideoxy-beta-D-mannopyranuronic acid |
| 14697 | A1CB0 | 3 | C23 H19 F N6 O2 | InChI=1S/C23H19FN6O2/c1-2 3(2,32)22-25-8-12(9-26-22 )19-15(24)7-16-20(28-19)3 0-17-10-29(11-18(30)27-16 )21(31)14-6-4-3-5-13(14)1 7/h3-9,17,32H,10-11H2,1-2 H3/t17-/m0/s1; VPMAXCQXHCHKNY-KRWDZBQOSA-N |
CC(C)(c1ncc(cn1)c2c(cc3c(n2)n4c(n3)CN5CC 4c6ccccc6C5=O)F)O; CC(C)(O)c1ncc(cn1)c1n c2c(nc3CN4CC(n23)c2ccccc2C4=O)cc1F; CC(C )(c1ncc(cn1)c2c(cc3c(n2)n4c(n3)CN5C[C@@H ]4c6ccccc6C5=O)F)O; CC(C)(O)c1ncc(cn1)c2 nc3n4[C@@H]5C[N@](Cc4nc3cc2F)C(=O)c6cccc c56; CC(C)(O)c1ncc(cn1)c2nc3n4[CH]5C[N]( Cc4nc3cc2F)C(=O)c6ccccc56 |
(6R,13R,14R)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7H-6,14-methanopyrido[3',2':4,5]imidazo[1,2-b][2,5]benzodiazocin-5(14H)-one |
| 14698 | A1CB1 | 2 | C24 H24 N4 O | InChI=1S/C24H24N4O/c1-24( 2,29)23-25-14-18(15-26-23 )17-11-12-19-21(13-17)28- 20(9-6-10-22(28)27-19)16- 7-4-3-5-8-16/h3-5,7-8,11- 15,20,29H,6,9-10H2,1-2H3/ t20-/m0/s1; HABFRLSNUHRSCC-FQEVSTJZSA-N |
CC(C)(c1ncc(cn1)c2ccc3c(c2)n4c(n3)CCCC4c 5ccccc5)O; CC(C)(O)c1ncc(cn1)c2ccc3nc4CC C[CH](n4c3c2)c5ccccc5; CC(C)(O)c1ncc(cn1 )c2ccc3nc4CCC[C@@H](n4c3c2)c5ccccc5; CC( C)(O)c1ncc(cn1)c1ccc2nc3CCCC(c4ccccc4)n3 c2c1; CC(C)(c1ncc(cn1)c2ccc3c(c2)n4c(n3) CCC[C@@H]4c5ccccc5)O |
2-{5-[(1S,10S)-1-phenyl-1,2,3,4-tetrahydropyrido[1,2-a][1,3]benzimidazol-8-yl]pyrimidin-2-yl}propan-2-ol |
| 14699 | A1CB2 | 2 | C20 H14 F3 N3 O2 | InChI=1S/C20H14F3N3O2/c1- 2-15-17(13-6-4-3-5-11(13) 10-24-15)26-18(27)14-9-12 (20(21,22)23)7-8-16(14)25 -19(26)28/h3-10H,2H2,1H3, (H,25,28); YLLKAKJFWXFSFI-UHFFFAOYSA-N |
CCc1c(c2ccccc2cn1)N3C(=O)c4cc(ccc4NC3=O) C(F)(F)F; CCc1ncc2ccccc2c1N3C(=O)Nc4ccc( cc4C3=O)C(F)(F)F; FC(F)(F)c1ccc2NC(=O)N( C(=O)c2c1)c1c2ccccc2cnc1CC |
(3M)-3-(3-ethylisoquinolin-4-yl)-6-(trifluoromethyl)quinazoline-2,4(1H,3H)-dione |
| 14700 | A1CB4 | 2 | C70 H125 N3 O29 | InChI=1S/C70H125N3O29/c1- 5-7-9-11-13-15-17-19-20-2 2-24-26-28-30-32-34-52(84 )73-44(45(80)33-31-29-27- 25-23-21-18-16-14-12-10-8 -6-2)41-95-65-59(89)58(88 )61(51(40-77)97-65)98-66- 60(90)64(56(86)49(38-75)9 6-66)102-70(68(93)94)36-4 7(82)54(72-43(4)79)63(101 -70)57(87)50(39-76)99-69( 67(91)92)35-46(81)53(71-4 2(3)78)62(100-69)55(85)48 (83)37-74/h31,33,44-51,53 -66,74-77,80-83,85-90H,5- 30,32,34-41H2,1-4H3,(H,71 ,78)(H,72,79)(H,73,84)(H, 91,92)(H,93,94)/b33-31+/t 44-,45+,46-,47-,48+,49+,5 0+,51+,53+,54+,55+,56-,57 +,58+,59+,60+,61+,62+,63+ ,64-,65+,66-,69+,70-/m0/s 1; CSXAHYACQIWDLT-JUFCRVMESA-N |
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O [C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H]( O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O) [C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]4(C[C@ H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C @H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[ C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC; CCCCC CCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO )C(O)C(OC3(CC(O)C(NC(C)=O)C(O3)C(O)C(CO) OC3(CC(O)C(NC(C)=O)C(O3)C(O)C(O)CO)C(=O) O)C(=O)O)C2O)C(O)C1O)C(O)\C=C\CCCCCCCCCC CCC; CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@ H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H ]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@ ]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H] (CO)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@ H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(= O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCC CCCC)O; CCCCCCCCCCCCCCCCCC(=O)N[CH](CO[C H]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[ CH](O[C]3(C[CH](O)[CH](NC(C)=O)[CH](O3)[ CH](O)[CH](CO)O[C]4(C[CH](O)[CH](NC(C)=O )[CH](O4)[CH](O)[CH](O)CO)C(O)=O)C(O)=O) [CH]2O)[CH](O)[CH]1O)[CH](O)C=CCCCCCCCCC CCCC; CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C (C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3(CC(C(C(O 3)C(C(CO)OC4(CC(C(C(O4)C(C(CO)O)O)NC(=O) C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)C(C= CCCCCCCCCCCCCC)O |
(2S,3R,4E)-3-hydroxy-2-octadecanamidooctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside; ganglioside GD3 |
| 14701 | A1CB5 CHEMBL4086688 |
2 | C20 H40 O4 | InChI=1S/C20H40O4/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-16-20(23)24-18-19(22 )17-21/h19,21-22H,2-18H2, 1H3/t19-/m0/s1; SVUQHVRAGMNPLW-IBGZPJMESA-N |
CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O; CCCCC CCCCCCCCCCCC(=O)OC[C@@H](O)CO; OCC(O)COC (=O)CCCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCC( =O)OC[CH](O)CO; CCCCCCCCCCCCCCCCC(=O)OCC (CO)O |
(2S)-2,3-dihydroxypropyl heptadecanoate |
| 14702 | A1CB6 CHEMBL5072599 |
1 | C59 H108 N2 O21 | InChI=1S/C59H108N2O21/c1- 4-6-8-10-12-14-16-18-19-2 1-23-25-27-29-31-33-46(69 )61-40(41(66)32-30-28-26- 24-22-20-17-15-13-11-9-7- 5-2)38-77-56-51(73)50(72) 53(45(37-64)79-56)80-57-5 2(74)55(49(71)44(36-63)78 -57)82-59(58(75)76)34-42( 67)47(60-39(3)65)54(81-59 )48(70)43(68)35-62/h30,32 ,40-45,47-57,62-64,66-68, 70-74H,4-29,31,33-38H2,1- 3H3,(H,60,65)(H,61,69)(H, 75,76)/b32-30+/t40-,41+,4 2-,43+,44+,45+,47+,48+,49 -,50+,51+,52+,53+,54+,55- ,56+,57-,59-/m0/s1; UIKPUUZBQYTDRX-YRRBDHRDSA-N |
CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1) CO)OC2C(C(C(C(O2)CO)O)OC3(CC(C(C(O3)C(C( CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)C(C=CCCCCC CCCCCCCC)O; CCCCCCCCCCCCCCCCCC(=O)N[CH]( CO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH] (O)[CH](O[C]3(C[CH](O)[CH](NC(C)=O)[CH]( O3)[CH](O)[CH](O)CO)C(O)=O)[CH]2O)[CH](O )[CH]1O)[CH](O)C=CCCCCCCCCCCCCC; CCCCCCC CCCCCC\C=C\C(O)C(NC(=O)CCCCCCCCCCCCCCCCC )COC1OC(CO)C(OC2OC(CO)C(O)C(OC3(CC(O)C(N C(C)=O)C(O3)C(O)C(O)CO)C(=O)O)C2O)C(O)C1 O; CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H] 1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2 [C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3 (C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](C O)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C /CCCCCCCCCCCCC)O; CCCCCCCCCCCCCCCCCC(=O) N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H ]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H] (O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H ](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C @H](O)/C=C/CCCCCCCCCCCCC |
(2S,3R,4E)-3-hydroxy-2-octadecanamidooctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside; GM3 ganglioside |
| 14703 | A1CB7 DB16948 |
1 | C73 H131 N3 O31 | InChI=1S/C73H131N3O31/c1- 5-7-9-11-13-15-17-19-20-2 2-24-26-28-30-32-34-52(87 )76-44(45(84)33-31-29-27- 25-23-21-18-16-14-12-10-8 -6-2)41-98-69-61(94)59(92 )63(50(39-80)101-69)103-7 1-62(95)67(107-73(72(96)9 7)35-46(85)53(74-42(3)82) 66(106-73)55(88)47(86)36- 77)64(51(40-81)102-71)104 -68-54(75-43(4)83)65(57(9 0)49(38-79)99-68)105-70-6 0(93)58(91)56(89)48(37-78 )100-70/h31,33,44-51,53-7 1,77-81,84-86,88-95H,5-30 ,32,34-41H2,1-4H3,(H,74,8 2)(H,75,83)(H,76,87)(H,96 ,97)/b33-31+/t44-,45+,46- ,47+,48+,49+,50+,51+,53+, 54+,55+,56-,57-,58-,59+,6 0+,61+,62+,63+,64-,65+,66 +,67+,68-,69+,70-,71-,73- /m0/s1; QPJBWNIQKHGLAU-IQZHVAEDSA-N |
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O [C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H]( O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4 O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3 NC(C)=O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC (C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)= O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/C CCCCCCCCCCCC; CCCCCCCCCCCCCCCCCC(=O)N[C@ @H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1 )CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)C O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO) O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO) O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@ H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(= O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O; C C(=O)NC1C(OC2OC(CO)C(O)C(O)C2O)C(O)C(CO) OC1OC1C(OC2(CC(O)C(NC(C)=O)C(O2)C(O)C(O) CO)C(=O)O)C(O)C(OC2C(O)C(O)C(OCC(NC(=O)C CCCCCCCCCCCCCCCC)C(O)\C=C\CCCCCCCCCCCCC) OC2CO)OC1CO; CCCCCCCCCCCCCCCCCC(=O)NC(CO C1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C( C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)NC(=O )C)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C( =O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O; CCCCCCC CCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH ](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH ](O)[CH](O[CH]4O[CH](CO)[CH](O)[CH](O)[C H]4O)[CH]3NC(C)=O)[CH](O[C]5(C[CH](O)[CH ](NC(C)=O)[CH](O5)[CH](O)[CH](O)CO)C(O)= O)[CH]2O)[CH](O)[CH]1O)[CH](O)C=CCCCCCCC CCCCCC |
(2S,3R,4E)-3-hydroxy-2-octadecanamidooctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside; GM1 ganglioside |
| 14704 | A1CB8 | 0 | C32 H67 O4 P | InChI=1S/C32H67O4P/c1-7-8 -9-10-11-17-28(2)18-12-19 -29(3)20-13-21-30(4)22-14 -23-31(5)24-15-25-32(6)26 -16-27-36-37(33,34)35/h28 -32H,7-27H2,1-6H3,(H2,33, 34,35)/t28-,29-,30+,31-,3 2-/m0/s1; WLNOCCJMGSEDAT-LUKCZKMGSA-N |
CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C CCOP(=O)(O)O; CC(CCCCCCC)CCCC(C)CCCC(C)C CCC(C)CCCC(C)CCCOP(=O)(O)O; CCCCCCC[C@H] (C)CCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCC [C@H](C)CCCO[P](O)(O)=O; CCCCCCC[CH](C)C CC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)C CCO[P](O)(O)=O; CCCCCCC[C@H](C)CCC[C@H]( C)CCC[C@@H](C)CCC[C@H](C)CCC[C@H](C)CCCO P(=O)(O)O |
(4S,8S,12R,16S,20S)-4,8,12,16,20-pentamethylheptacosyl dihydrogen phosphate |
| 14705 | A1CB9 | 1 | C54 H105 N O13 | InChI=1S/C54H105NO13/c1-3 -5-7-9-11-13-15-17-18-19- 20-21-22-23-24-26-28-30-3 2-34-36-38-46(59)55-42(43 (58)37-35-33-31-29-27-25- 16-14-12-10-8-6-4-2)41-65 -53-51(64)49(62)52(45(40- 57)67-53)68-54-50(63)48(6 1)47(60)44(39-56)66-54/h4 2-45,47-54,56-58,60-64H,3 -41H2,1-2H3,(H,55,59)/t42 -,43+,44+,45+,47-,48-,49+ ,50+,51+,52+,53+,54-/m0/s 1; JRPWXSMBCYEJCN-DJSCMYBVSA-N |
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C @@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO) [C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O) [C@H](O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCC CCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C (C(C(O2)CO)O)O)O)O)O)C(CCCCCCCCCCCCCCC)O ; CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[C H]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[ CH](O)[CH]2O)[CH](O)[CH]1O)[CH](O)CCCCCC CCCCCCCCC; CCCCCCCCCCCCCCCC(O)C(COC1OC(C O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)C CCCCCCCCCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC CCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H] ([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]( [C@H]([C@H](O2)CO)O)O)O)O)O)[C@@H](CCCCC CCCCCCCCCC)O |
N-{(2S,3R)-1-[(4-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}tetracosanamide |
| 14706 | A1CBA | 3 | C25 H42 O5 | InChI=1S/C25H42O5/c1-14(5 -8-22(29)30-4)17-6-7-18-2 3-19(13-21(28)25(17,18)3) 24(2)10-9-16(26)11-15(24) 12-20(23)27/h14-21,23,26- 28H,5-13H2,1-4H3/t14-,15+ ,16-,17-,18+,19+,20-,21+, 23+,24+,25-/m1/s1; DLYVTEULDNMQAR-SRNOMOOLSA-N |
CC(CCC(=O)OC)C1CCC2C1(C(CC3C2C(CC4C3(CCC (C4)O)C)O)O)C; O=C(OC)CCC(C)C1CCC2C3C(O) CC4CC(O)CCC4(C)C3CC(O)C21C; COC(=O)CC[CH ](C)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH]( O)CC[C]4(C)[CH]3C[CH](O)[C]12C; C[C@H](C CC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C @H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C 4)O)C)O)O)C; COC(=O)CC[C@@H](C)[C@H]1CC[ C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[ C@]4(C)[C@H]3C[C@H](O)[C@]12C |
methyl cholate |
| 14707 | A1CBB | 1 | C14 H17 N3 O2 | InChI=1S/C14H17N3O2/c1-11 (2)19-13(18)8-9-17-10-15- 14(16-17)12-6-4-3-5-7-12/ h3-7,10-11H,8-9H2,1-2H3; SHWWXNADDRIENT-UHFFFAOYSA-N |
CC(C)OC(=O)CCn1cnc(n1)c2ccccc2; CC(C)OC( =O)CCn1cnc(n1)c1ccccc1 |
propan-2-yl 3-(3-phenyl-1H-1,2,4-triazol-1-yl)propanoate |
| 14708 | A1CBC | 1 | C14 H16 Cl N3 O2 | InChI=1S/C14H16ClN3O2/c1- 10(2)20-13(19)6-7-18-9-16 -14(17-18)11-4-3-5-12(15) 8-11/h3-5,8-10H,6-7H2,1-2 H3; JGEAPQXGVPIXAY-UHFFFAOYSA-N |
CC(C)OC(=O)CCn1cnc(n1)c2cccc(c2)Cl; Clc1 cccc(c1)c1ncn(CCC(=O)OC(C)C)n1; CC(C)OC( =O)CCn1cnc(n1)c2cccc(Cl)c2 |
propan-2-yl 3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-1-yl]propanoate |
| 14709 | A1CBD | 1 | C21 H24 F3 N5 O2 | InChI=1S/C21H24F3N5O2/c1- 2-3-11-31-18-13-16(12-17( 14-18)21(22,23)24)20-25-1 5-29(27-20)10-7-19(30)26- 28-8-5-4-6-9-28/h12-15H,4 -11H2,1H3,(H,26,30); MVQDRPAWKLVQON-UHFFFAOYSA-N |
CC#CCOc1cc(cc(c1)C(F)(F)F)c2ncn(CCC(=O)N N3CCCCC3)n2; CC#CCOc1cc(cc(c1)C(F)(F)F)c 2ncn(n2)CCC(=O)NN3CCCCC3; O=C(NN1CCCCC1) CCn1cnc(n1)c1cc(cc(OCC#CC)c1)C(F)(F)F |
3-(3-{3-[(but-2-yn-1-yl)oxy]-5-(trifluoromethyl)phenyl}-1H-1,2,4-triazol-1-yl)-N-(piperidin-1-yl)propanamide |
| 14710 | A1CBE | 2 | C24 H27 Cl N2 O3 | InChI=1S/C24H27ClN2O3/c1- 3-24(29)27-13-21-20(16-5- 4-6-17(25)11-16)12-23(22( 21)14-27)30-19-9-7-18(8-1 0-19)26-15(2)28/h4-11,20- 23H,3,12-14H2,1-2H3,(H,26 ,28)/t20-,21-,22-,23-/m1/ s1; BEXJJYBHLWEKDU-SSGKUCQKSA-N |
CCC(=O)N1CC2C(CC(C2C1)Oc3ccc(cc3)NC(=O)C )c4cccc(c4)Cl; CCC(=O)N1C[C@H]2[C@@H](C[ C@@H]([C@H]2C1)c3cccc(Cl)c3)Oc4ccc(NC(C) =O)cc4; CCC(=O)N1C[CH]2[CH](C[CH]([CH]2C 1)c3cccc(Cl)c3)Oc4ccc(NC(C)=O)cc4; CC(=O )Nc1ccc(cc1)OC1CC(C2CN(CC21)C(=O)CC)c1cc cc(Cl)c1; CCC(=O)N1C[C@@H]2[C@H](C[C@H]( [C@@H]2C1)Oc3ccc(cc3)NC(=O)C)c4cccc(c4)C l |
N-(4-{[(3aS,4R,6S,6aR)-6-(3-chlorophenyl)-2-propanoyloctahydrocyclopenta[c]pyrrol-4-yl]oxy}phenyl)acetamide |
| 14711 | A1CBG | 4 | C28 H29 N5 O4 | InChI=1S/C28H29N5O4/c34-2 5-6-5-24(27(35)30-25)33-1 4-18-11-17(3-4-22(18)28(3 3)36)23-12-19(13-31-8-1-2 -9-31)21-7-10-32(26(21)29 -23)20-15-37-16-20/h3-4,7 ,10-12,20,24H,1-2,5-6,8-9 ,13-16H2,(H,30,34,35)/t24 -/m0/s1; OZSNWUQQBQCHTP-DEOSSOPVSA-N |
c1cc2c(cc1c3cc(c4ccn(c4n3)C5COC5)CN6CCCC 6)CN(C2=O)C7CCC(=O)NC7=O; O=C1CC[CH](N2C c3cc(ccc3C2=O)c4cc(CN5CCCC5)c6ccn(C7COC7 )c6n4)C(=O)N1; O=C1NC(=O)CCC1N1Cc2cc(ccc 2C1=O)c1cc(CN2CCCC2)c2ccn(c2n1)C1COC1; c 1cc2c(cc1c3cc(c4ccn(c4n3)C5COC5)CN6CCCC6 )CN(C2=O)[C@H]7CCC(=O)NC7=O; O=C1CC[C@H] (N2Cc3cc(ccc3C2=O)c4cc(CN5CCCC5)c6ccn(C7 COC7)c6n4)C(=O)N1 |
(3S)-3-[(5M)-5-{1-(oxetan-3-yl)-4-[(pyrrolidin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione |
| 14712 | A1CBH | 4 | C26 H27 N5 O3 | InChI=1S/C26H27N5O3/c1-29 -11-8-19-18(14-30-9-2-3-1 0-30)13-21(27-24(19)29)16 -4-5-20-17(12-16)15-31(26 (20)34)22-6-7-23(32)28-25 (22)33/h4-5,8,11-13,22H,2 -3,6-7,9-10,14-15H2,1H3,( H,28,32,33)/t22-/m0/s1; KVQJAVVPCZGJEN-QFIPXVFZSA-N |
Cn1ccc2c1nc(cc2CN3CCCC3)c4ccc5c(c4)CN(C5 =O)C6CCC(=O)NC6=O; Cn1ccc2c1nc(cc2CN3CCC C3)c4ccc5c(c4)CN(C5=O)[C@H]6CCC(=O)NC6=O ; Cn1ccc2c(CN3CCCC3)cc(nc12)c4ccc5c(CN([ CH]6CCC(=O)NC6=O)C5=O)c4; Cn1ccc2c(CN3CC CC3)cc(nc12)c4ccc5c(CN([C@H]6CCC(=O)NC6= O)C5=O)c4; O=C1NC(=O)CCC1N1Cc2cc(ccc2C1= O)c1cc(CN2CCCC2)c2ccn(C)c2n1 |
(3S)-3-[(5M)-5-{1-methyl-4-[(pyrrolidin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione |
| 14713 | A1CBI CHEMBL1885568 |
4 | C10 H10 N2 O3 | InChI=1S/C10H10N2O3/c1-7( 13)11-5-4-8-6-9(12(14)15) 2-3-10(8)11/h2-3,6H,4-5H2 ,1H3; OJKKTNFCWMBYMT-UHFFFAOYSA-N |
[O-][N+](=O)c1cc2CCN(c2cc1)C(C)=O; CC(=O )N1CCc2c1ccc(c2)[N+](=O)[O-]; CC(=O)N1CC c2cc(ccc12)[N+]([O-])=O |
1-[5-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-2,3-dihydroindol-1-yl]ethanone |
| 14714 | A1CBJ | 1 | C13 H21 N3 | InChI=1S/C13H21N3/c1-12(2 )16-9-7-15(8-10-16)11-13- 5-3-4-6-14-13/h3-6,12H,7- 11H2,1-2H3; LLHCLZMIMOEPFZ-UHFFFAOYSA-N |
CC(C)N1CCN(CC1)Cc2ccccn2; CC(C)N1CCN(Cc2 ccccn2)CC1 |
1-(propan-2-yl)-4-[(pyridin-2-yl)methyl]piperazine |
| 14715 | A1CBK CHEMBL1880831 |
3 | C10 H10 N2 O3 | InChI=1S/C10H10N2O3/c1-7( 13)11-5-4-8-2-3-9(12(14)1 5)6-10(8)11/h2-3,6H,4-5H2 ,1H3; RLXSSISTKOLICZ-UHFFFAOYSA-N |
[O-][N+](=O)c1ccc2CCN(c2c1)C(C)=O; CC(=O )N1CCc2ccc(cc12)[N+]([O-])=O; CC(=O)N1CC c2c1cc(cc2)[N+](=O)[O-] |
1-[6-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-2,3-dihydroindol-1-yl]ethanone |
| 14716 | A1CBL | 3 | C14 H21 F N2 | InChI=1S/C14H21FN2/c1-12( 2)17-9-7-16(8-10-17)11-13 -5-3-4-6-14(13)15/h3-6,12 H,7-11H2,1-2H3; SPOGRIJAQWZVBH-UHFFFAOYSA-N |
CC(C)N1CCN(CC1)Cc2ccccc2F; CC(C)N1CCN(Cc 2ccccc2F)CC1 |
1-[(2-fluorophenyl)methyl]-4-(propan-2-yl)piperazine |
| 14717 | A1CBM | 2 | C9 H11 N3 O | InChI=1S/C9H11N3O/c10-7-1 -2-9-8(5-7)11-6-12(9)3-4- 13/h1-2,5-6,13H,3-4,10H2; QVMFSBBGSVJINR-UHFFFAOYSA-N |
c1cc2c(cc1N)ncn2CCO; Nc1cc2ncn(CCO)c2cc1 ; Nc1ccc2n(CCO)cnc2c1 |
2-(5-amino-1H-1,3-benzimidazol-1-yl)ethan-1-ol |
| 14718 | A1CBN | 1 | C20 H13 F3 N4 O2 | InChI=1S/C20H13F3N4O2/c21 -20(22,23)13-5-6-16-15(9- 13)18(28)27(19(29)26(16)8 -7-24)17-11-25-10-12-3-1- 2-4-14(12)17/h1-7,9-11,24 H,8H2/b24-7+; NPFHXYWTQNNVRB-HCBMXOAHSA-N |
c1ccc2c(c1)cncc2N3C(=O)c4cc(ccc4N(C3=O)C C=N)C(F)(F)F; FC(F)(F)c1ccc2c(c1)C(=O)N( C(=O)N2CC=N)c1cncc2ccccc21; FC(F)(F)c1cc c2N(CC=N)C(=O)N(C(=O)c2c1)c3cncc4ccccc34 |
(3M)-1-[(2E)-2-iminoethyl]-3-(isoquinolin-4-yl)-6-(trifluoromethyl)quinazoline-2,4(1H,3H)-dione |
| 14719 | A1CBU | 6 | C19 H14 F3 N5 O | InChI=1S/C19H14F3N5O/c20- 19(21,22)17-6-5-13(9-25-1 7)26-11-14(7-23)27(18(26) 28)16-10-24-8-12-3-1-2-4- 15(12)16/h1-10,14,23H,11H 2/b23-7+/t14-/m0/s1; XZYITQWBMBTCLK-BUTILUPYSA-N |
FC(F)(F)c1ccc(cn1)N1CC(C=N)N(c2cncc3cccc c23)C1=O; c1ccc2c(c1)cncc2N3[C@H](CN(C3= O)c4ccc(nc4)C(F)(F)F)C=N; FC(F)(F)c1ccc( cn1)N2C[C@H](C=N)N(C2=O)c3cncc4ccccc34; FC(F)(F)c1ccc(cn1)N2C[CH](C=N)N(C2=O)c3c ncc4ccccc34; c1ccc2c(c1)cncc2N3C(CN(C3=O )c4ccc(nc4)C(F)(F)F)C=N |
(4S)-4-(iminomethyl)-3-(isoquinolin-4-yl)-1-[6-(trifluoromethyl)pyridin-3-yl]imidazolidin-2-one |
| 14720 | A1CBX | 1 | Fe3 S4 | InChI=1S/3Fe.4S; FCXHZBQOKRZXKS-UHFFFAOYSA-N |
S1[Fe]S[Fe]12S[Fe]S2 | 1,3,5,7-tetrathia-2$l^{2},4$l^{4},6$l^{2}-triferraspiro[3.3]heptane |
| 14721 | A1CBY | 1 | C18 H10 F3 N3 O2 | InChI=1S/C18H10F3N3O2/c19 -18(20,21)11-5-6-14-13(7- 11)16(25)24(17(26)23-14)1 5-9-22-8-10-3-1-2-4-12(10 )15/h1-5,7-9H,6H2; XGBSPJJHVWVUJQ-UHFFFAOYSA-N |
FC(F)(F)C1=CCC2=NC(=O)N(C(=O)C2=C1)c3cnc c4ccccc34; FC(F)(F)C=1C=C2C(CC=1)=NC(=O) N(c1cncc3ccccc31)C2=O; c1ccc2c(c1)cncc2N 3C(=O)C4=CC(=CCC4=NC3=O)C(F)(F)F |
(3M)-3-(isoquinolin-4-yl)-6-(trifluoromethyl)quinazoline-2,4(3H,8H)-dione |
| 14722 | A1CBZ | 6 | C24 H20 F2 N6 O3 | InChI=1S/C24H20F2N6O3/c1- 24(2,34)22-27-8-12(9-28-2 2)14-6-7-15-20(30-14)32-1 6-10-31(11-18(32)29-15)21 (33)13-4-3-5-17(19(13)16) 35-23(25)26/h3-9,16,23,34 H,10-11H2,1-2H3/t16-/m1/s 1; PQIYTIQOQHGRFX-MRXNPFEDSA-N |
CC(C)(O)c1ncc(cn1)c1nc2c(nc3CN4CC(n23)c2 c(OC(F)F)cccc2C4=O)cc1; CC(C)(O)c1ncc(cn 1)c2ccc3nc4C[N]5C[CH](n4c3n2)c6c(OC(F)F) cccc6C5=O; CC(C)(O)c1ncc(cn1)c2ccc3nc4C[ N@]5C[C@@H](n4c3n2)c6c(OC(F)F)cccc6C5=O; CC(C)(c1ncc(cn1)c2ccc3c(n2)n4c(n3)CN5C[ C@@H]4c6c(cccc6OC(F)F)C5=O)O; CC(C)(c1nc c(cn1)c2ccc3c(n2)n4c(n3)CN5CC4c6c(cccc6O C(F)F)C5=O)O |
(6R,13R,14S)-1-(difluoromethoxy)-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7H-6,14-methanopyrido[3',2':4,5]imidazo[1,2-b][2,5]benzodiazocin-5(14H)-one |
| 14723 | A1CC2 CHEMBL5187764 |
3 | C18 H19 F N4 | InChI=1S/C18H19FN4/c19-14 -9-7-13(8-10-14)16-17(21- 15-5-2-1-3-6-15)23-12-4-1 1-20-18(23)22-16/h4,7-12, 15,21H,1-3,5-6H2; YJKLSCSCDJRJFZ-UHFFFAOYSA-N |
c1cnc2nc(c(n2c1)NC3CCCCC3)c4ccc(cc4)F; F c1ccc(cc1)c2nc3ncccn3c2NC4CCCCC4; Fc1ccc (cc1)c1nc2ncccn2c1NC1CCCCC1 |
(4R)-N-cyclohexyl-2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-3-amine |
| 14724 | A1CC3 | 6 | C19 H22 Cl N5 | InChI=1S/C19H22ClN5/c1-12 -10-13(2)25-18(23-15-6-4- 3-5-7-15)17(24-19(25)22-1 2)14-8-9-21-16(20)11-14/h 8-11,15,23H,3-7H2,1-2H3; HERNWKUOCFEFTO-UHFFFAOYSA-N |
Cc1cc(C)n2c(NC3CCCCC3)c(nc2n1)c4ccnc(Cl) c4; Cc1cc(n2c(c(nc2n1)c3ccnc(c3)Cl)NC4CC CCC4)C; Clc1nccc(c1)c1nc2nc(C)cc(C)n2c1N C1CCCCC1 |
(2M,4S)-2-(2-chloropyridin-4-yl)-N-cyclohexyl-5,7-dimethylimidazo[1,2-a]pyrimidin-3-amine |
| 14725 | A1CC5 CHEMBL2139947 |
1 | C25 H21 N3 O | InChI=1S/C25H21N3O/c1-18- 15-22(12-14-27-18)20-6-4- 19(5-7-20)16-25(29)28-24- 10-8-21(9-11-24)23-3-2-13 -26-17-23/h2-15,17H,16H2, 1H3,(H,28,29); KHZOJCQBHJUJFY-UHFFFAOYSA-N |
Cc1cc(ccn1)c1ccc(CC(=O)Nc2ccc(cc2)c2cccn c2)cc1; Cc1cc(ccn1)c2ccc(CC(=O)Nc3ccc(cc 3)c4cccnc4)cc2; Cc1cc(ccn1)c2ccc(cc2)CC( =O)Nc3ccc(cc3)c4cccnc4 |
2-[4-(2-methylpyridin-4-yl)phenyl]-N-[4-(pyridin-3-yl)phenyl]acetamide |
| 14726 | A1CC6 CHEMBL3633802 |
1 | C19 H17 N7 O3 | InChI=1S/C19H17N7O3/c1-24 -17-16(18(28)25(2)19(24)2 9)26(11-20-17)10-15(27)21 -14-9-8-13(22-23-14)12-6- 4-3-5-7-12/h3-9,11H,10H2, 1-2H3,(H,21,23,27); QTRXIFVSTWXRJJ-UHFFFAOYSA-N |
CN1c2c(n(cn2)CC(=O)Nc3ccc(nn3)c4ccccc4)C (=O)N(C1=O)C; CN1C(=O)N(C)c2ncn(CC(=O)Nc 3ccc(nn3)c4ccccc4)c2C1=O; O=C1c2n(cnc2N( C)C(=O)N1C)CC(=O)Nc1ccc(nn1)c1ccccc1 |
2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide |
| 14727 | A1CC9 | 2 | C18 H26 N4 O23 P4 | InChI=1S/C18H26N4O23P4/c2 3-9-1-3-21(17(29)19-9)15- 13(27)11(25)7(41-15)5-39- 46(31,32)43-48(35,36)45-4 9(37,38)44-47(33,34)40-6- 8-12(26)14(28)16(42-8)22- 4-2-10(24)20-18(22)30/h1- 4,7-8,11-16,25-28H,5-6H2, (H,31,32)(H,33,34)(H,35,3 6)(H,37,38)(H,19,23,29)(H ,20,24,30)/t7-,8?,11-,12? ,13-,14?,15-,16?/m1/s1; NMLMACJWHPHKGR-JILDPCHGSA-N |
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P] (O)(=O)O[P](O)(=O)O[P](O)(=O)OCC2OC(C(O) C2O)N3C=CC(=O)NC3=O)N4C=CC(=O)NC4=O; C1= CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O )(O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=C C(=O)NC4=O)O)O)O)O; C1=CN(C(=O)NC1=O)[C@ H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(= O)(O)OP(=O)(O)OP(=O)(O)OCC3[C@H]([C@@H]( [C@@H](O3)N4C=CC(=O)NC4=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[P](O)(=O)O[P](O)(=O)OCC2OC(C( O)C2O)N3C=CC(=O)NC3=O)N4C=CC(=O)NC4=O |
[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[[(3~{S},4~{S},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate |
| 14728 | A1CCA CHEMBL5999955 |
3 | C17 H15 F3 N2 O | InChI=1S/C17H15F3N2O/c1-1 0-7-21-3-2-11(10)8-22-9-1 3(6-16(22)23)12-4-14(18)1 7(20)15(19)5-12/h2-5,7,13 H,6,8-9H2,1H3/t13-/m0/s1; RFSDYRVOGWHOFT-ZDUSSCGKSA-N |
Cc1cnccc1CN2C[CH](CC2=O)c3cc(F)c(F)c(F)c 3; Cc1cnccc1CN2C[C@H](CC2=O)c3cc(F)c(F)c (F)c3; Fc1cc(cc(F)c1F)C1CC(=O)N(Cc2ccncc 2C)C1; Cc1cnccc1CN2C[C@H](CC2=O)c3cc(c(c (c3)F)F)F; Cc1cnccc1CN2CC(CC2=O)c3cc(c(c (c3)F)F)F |
(4R)-1-[(3-methylpyridin-4-yl)methyl]-4-(3,4,5-trifluorophenyl)pyrrolidin-2-one |
| 14729 | A1CCE | 6 | C26 H25 N9 O | InChI=1S/C26H25N9O/c36-26 -29-11-18-13-33(7-8-34(18 )26)25-27-9-17(10-28-25)2 0-5-6-21-24(31-20)35-22-1 4-32(15-23(35)30-21)12-16 -3-1-2-4-19(16)22/h1-6,9- 10,18,22H,7-8,11-15H2,(H, 29,36)/t18-,22-/m1/s1; TZMGRZLRBINAAJ-XMSQKQJNSA-N |
O=C1NCC2CN(CCN12)c1ncc(cn1)c1nc2c(nc3CN4 CC(n23)c2ccccc2C4)cc1; c1ccc2c(c1)CN3Cc4 nc5ccc(nc5n4C2C3)c6cnc(nc6)N7CCN8C(C7)CN C8=O; O=C1NC[CH]2CN(CCN12)c3ncc(cn3)c4cc c5nc6C[N]7C[CH](n6c5n4)c8ccccc8C7; c1ccc 2c(c1)C[N@]3Cc4nc5ccc(nc5n4[C@@H]2C3)c6c nc(nc6)N7CCN8[C@@H](C7)CNC8=O; O=C1NC[C@ @H]2CN(CCN12)c3ncc(cn3)c4ccc5nc6C[N@]7C[ C@@H](n6c5n4)c8ccccc8C7 |
(4S,8aR)-7-{5-[(6R,13R,14S)-5,14-dihydro-7H-6,14-methanopyrido[3',2':4,5]imidazo[1,2-b][2,5]benzodiazocin-11-yl]pyrimidin-2-yl}hexahydroimidazo[1,5-a]pyrazin-3(2H)-one |
| 14730 | A1CCP | 2 | C21 H30 N10 O18 P4 | InChI=1S/C21H30N10O18P4/c 22-16-10-18(26-3-24-16)30 (5-28-10)20-14(34)12(32)8 (46-20)1-44-52(40,41)48-5 0(36,37)7-51(38,39)49-53( 42,43)45-2-9-13(33)15(35) 21(47-9)31-6-29-11-17(23) 25-4-27-19(11)31/h3-6,8-9 ,12-15,20-21,32-35H,1-2,7 H2,(H,36,37)(H,38,39)(H,4 0,41)(H,42,43)(H2,22,24,2 6)(H2,23,25,27)/t8-,9?,12 -,13?,14-,15?,20-,21?/m1/ s1; YUVFOJNMZCEVNK-TUJSLMCJSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O [P](O)(=O)C[P](O)(=O)O[P](O)(=O)OCC4OC(C (O)C4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O; N c1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O )O[P](O)(=O)C[P](O)(=O)O[P](O)(=O)OCC4OC (C(O)C4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H] 3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H ]([C@H](O3)COP(=O)(O)OP(=O)(CP(=O)(O)OP( =O)(O)OCC4[C@H]([C@@H]([C@@H](O4)n5cnc6c 5ncnc6N)O)O)O)O)O)N; c1nc(c2c(n1)n(cn2)C 3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)OP(= O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O )O)N |
[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-[[[[(3~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]methyl]phosphinic acid |
| 14731 | A1CCQ | 0 | C9 H12 N2 O3 | InChI=1S/C9H12N2O3/c10-11 -8(9(13)14)5-6-1-3-7(12)4 -2-6/h1-4,8,11-12H,5,10H2 ,(H,13,14)/t8-/m0/s1; XJPHGGXFBWOHFL-QMMMGPOBSA-N |
Oc1ccc(CC(NN)C(=O)O)cc1; NN[C@@H](Cc1ccc (O)cc1)C(O)=O; c1cc(ccc1CC(C(=O)O)NN)O; c1cc(ccc1C[C@@H](C(=O)O)NN)O; NN[CH](Cc1 ccc(O)cc1)C(O)=O |
(2S)-2-hydrazinyl-3-(4-hydroxyphenyl)propanoic acid |
| 14732 | A1CCR | 0 | C9 H12 N2 O2 | InChI=1S/C9H12N2O2/c10-11 -8(9(12)13)6-7-4-2-1-3-5- 7/h1-5,8,11H,6,10H2,(H,12 ,13)/t8-/m0/s1; KHZVLGLEHBZEPO-QMMMGPOBSA-N |
NN[CH](Cc1ccccc1)C(O)=O; c1ccc(cc1)C[C@@ H](C(=O)O)NN; c1ccc(cc1)CC(C(=O)O)NN; NN [C@@H](Cc1ccccc1)C(O)=O; O=C(O)C(NN)Cc1c cccc1 |
(2S)-2-hydrazinyl-3-phenylpropanoic acid |
| 14733 | A1CCS | 0 | C6 H15 N5 O2 | InChI=1S/C6H15N5O2/c7-6(8 )10-3-1-2-4(11-9)5(12)13/ h4,11H,1-3,9H2,(H,12,13)( H4,7,8,10)/t4-/m0/s1; BQOFFLKXAZPNNX-BYPYZUCNSA-N |
NNC(CCCNC(=N)N)C(=O)O; C(CC(C(=O)O)NN)CN C(=N)N; NN[CH](CCCNC(N)=N)C(O)=O; NN[C@@ H](CCCNC(N)=N)C(O)=O; [H]/N=C(\N)/NCCC[C @@H](C(=O)O)NN |
(2S)-5-carbamimidamido-2-hydrazinylpentanoic acid |
| 14734 | A1CCU | 2 | C16 H24 F N5 O14 P2 | InChI=1S/C16H24FN5O14P2/c 1-4-8(23)10(25)6(17)15(33 -4)35-38(30,31)36-37(28,2 9)32-2-5-9(24)11(26)14(34 -5)22-3-19-7-12(22)20-16( 18)21-13(7)27/h3-6,8-11,1 4-15,23-26H,2H2,1H3,(H,28 ,29)(H,30,31)(H3,18,20,21 ,27)/t4-,5+,6-,8+,9+,10-, 11+,14+,15+/m0/s1; RSJPWQHAVIFEFF-ONNJJMSASA-N |
C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OP(=O )(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H] (O2)n3cnc4c3N=C(NC4=O)N)O)O)F)O)O; C[CH] 1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH ]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34)N)[C H](F)[CH](O)[CH]1O; C[C@@H]1O[C@H](O[P]( O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O) [C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)[C@@H](F) [C@H](O)[C@@H]1O; CC1C(C(C(C(O1)OP(=O)(O )OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O )N)O)O)F)O)O; NC1=Nc2c(ncn2C2OC(COP(=O)( O)OP(=O)(O)OC3OC(C)C(O)C(O)C3F)C(O)C2O)C (=O)N1 |
GDP-2-deoxy-2-fluoro-beta-L-fucose |
| 14735 | A1CCV | 2 | C6 H12 O5 | InChI=1S/C6H12O5/c1-2-3(7 )4(8)5(9)6(10)11-2/h2-10H ,1H3/t2-,3+,4+,5+,6+/m1/s 1; SHZGCJCMOBCMKK-URLGYRAOSA-N |
C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1 O; C[C@@H]1[C@@H]([C@@H]([C@@H]([C@H](O1 )O)O)O)O; OC1C(O)C(C)OC(O)C1O; CC1C(C(C( C(O1)O)O)O)O; C[CH]1O[CH](O)[CH](O)[CH]( O)[CH]1O |
6-deoxy-alpha-D-talopyranose |
| 14736 | A1CCW | 3 | C8 H14 O6 | InChI=1S/C8H14O6/c1-3-5(1 0)6(11)7(8(12)13-3)14-4(2 )9/h3,5-8,10-12H,1-2H3/t3 -,5+,6+,7+,8+/m1/s1; JAMRSAWASNAFCK-FDQSEENZSA-N |
C[C@H]1O[C@H](O)[C@@H](OC(C)=O)[C@@H](O) [C@H]1O; CC1C(C(C(C(O1)O)OC(=O)C)O)O; OC 1OC(C)C(O)C(O)C1OC(C)=O; C[C@@H]1[C@@H]( [C@@H]([C@@H](C(O1)O)OC(=O)C)O)O; C[CH]1 O[CH](O)[CH](OC(C)=O)[CH](O)[CH]1O |
2-O-acetyl-6-deoxy-alpha-D-talopyranose |
| 14737 | A1CCX | 4 | C20 H19 N3 O2 S | InChI=1S/C20H19N3O2S/c1-2 5-17-8-6-16(7-9-17)21-20- 22-18(13-26-20)19(24)23-1 1-10-14-4-2-3-5-15(14)12- 23/h2-9,13H,10-12H2,1H3,( H,21,22); NTXBDULODNTCKP-UHFFFAOYSA-N |
COc1ccc(cc1)Nc2nc(cs2)C(=O)N3CCc4ccccc4C 3; COc1ccc(Nc2nc(cs2)C(=O)N2Cc3ccccc3CC2 )cc1; COc1ccc(Nc2scc(n2)C(=O)N3CCc4ccccc 4C3)cc1 |
(3,4-dihydroisoquinolin-2(1H)-yl)[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone |
| 14738 | A1CCY | 4 | C27 H29 F3 N2 O | InChI=1S/C27H29F3N2O/c1-2 6(2,3)21-12-10-18(11-13-2 1)24(31-22-15-19-7-4-5-8- 20(19)16-22)17-32-14-6-9- 23(25(32)33)27(28,29)30/h 4-14,22,24,31H,15-17H2,1- 3H3/t24-/m0/s1; ARDZNPZYNMTXDH-DEOSSOPVSA-N |
CC(C)(C)c1ccc(cc1)C(CN2C=CC=C(C2=O)C(F)( F)F)NC3Cc4ccccc4C3; CC(C)(C)c1ccc(cc1)[C @H](CN2C=CC=C(C2=O)C(F)(F)F)NC3Cc4ccccc4 C3; CC(C)(C)c1ccc(cc1)C(NC1Cc2ccccc2C1)C N1C=CC=C(C1=O)C(F)(F)F; CC(C)(C)c1ccc(cc 1)[CH](CN2C=CC=C(C2=O)C(F)(F)F)NC3Cc4ccc cc4C3 |
1-{(2R)-2-(4-tert-butylphenyl)-2-[(2,3-dihydro-1H-inden-2-yl)amino]ethyl}-3-(trifluoromethyl)pyridin-2(1H)-one |
| 14739 | A1CCZ | 5 | C27 H29 F3 N2 O | InChI=1S/C27H29F3N2O/c1-2 6(2,3)21-12-10-18(11-13-2 1)24(31-22-15-19-7-4-5-8- 20(19)16-22)17-32-14-6-9- 23(25(32)33)27(28,29)30/h 4-14,22,24,31H,15-17H2,1- 3H3/t24-/m1/s1; ARDZNPZYNMTXDH-XMMPIXPASA-N |
CC(C)(C)c1ccc(cc1)[C@@H](CN2C=CC=C(C2=O) C(F)(F)F)NC3Cc4ccccc4C3; CC(C)(C)c1ccc(c c1)C(CN2C=CC=C(C2=O)C(F)(F)F)NC3Cc4ccccc 4C3; CC(C)(C)c1ccc(cc1)C(NC1Cc2ccccc2C1) CN1C=CC=C(C1=O)C(F)(F)F; CC(C)(C)c1ccc(c c1)[CH](CN2C=CC=C(C2=O)C(F)(F)F)NC3Cc4cc ccc4C3 |
1-{(2S)-2-(4-tert-butylphenyl)-2-[(2,3-dihydro-1H-inden-2-yl)amino]ethyl}-3-(trifluoromethyl)pyridin-2(1H)-one |
| 14740 | A1CD0 | 1 | C6 H7 N O2 | InChI=1S/C6H7NO2/c1-4-2-3 -5(9-4)6(7)8/h2-3H,1H3,(H 2,7,8); HTLIXYXARPLOIU-UHFFFAOYSA-N |
Cc1oc(cc1)C(N)=O; NC(=O)c1ccc(C)o1; Cc1c cc(o1)C(=O)N |
5-methylfuran-2-carboxamide |
| 14741 | A1CD1 | 2 | C7 H11 N S | InChI=1S/C7H11NS/c1-6-2-3 -7(9-6)4-5-8/h2-3H,4-5,8H 2,1H3; VAYWLNRNWZOIAG-UHFFFAOYSA-N |
Cc1ccc(CCN)s1; Cc1sc(CCN)cc1; Cc1ccc(s1) CCN |
2-(5-methylthiophen-2-yl)ethan-1-amine |
| 14742 | A1CD2 | 1 | C10 H19 N O2 | InChI=1S/C10H19NO2/c1-2-1 3-9-7-8(12)10(9)3-5-11-6- 4-10/h8-9,11-12H,2-7H2,1H 3/t8-,9-/m0/s1; WBKRQCLCXTYBRL-IUCAKERBSA-N |
CCOC1CC(C12CCNCC2)O; CCO[C@H]1C[C@@H](C1 2CCNCC2)O; CCO[CH]1C[CH](O)C12CCNCC2; OC 1CC(OCC)C21CCNCC2; CCO[C@H]1C[C@H](O)C12 CCNCC2 |
(1S,3S)-3-ethoxy-7-azaspiro[3.5]nonan-1-ol |
| 14743 | A1CD3 | 1 | C18 H23 N5 O4 S | InChI=1S/C18H23N5O4S/c1-2 6-15-10-13(12-23-9-5-8-19 -23)11-16-17(15)18(20-27- 16)22-28(24,25)21-14-6-3- 2-4-7-14/h5,8-11,14,21H,2 -4,6-7,12H2,1H3,(H,20,22); BRBZKBNMIOTTBB-UHFFFAOYSA-N |
COc1cc(Cn2cccn2)cc3onc(N[S](=O)(=O)NC4CC CCC4)c13; COc1cc(cc2c1c(no2)NS(=O)(=O)NC 3CCCCC3)Cn4cccn4; O=S(=O)(NC1CCCCC1)Nc1n oc2cc(cc(OC)c21)Cn1cccn1 |
N-cyclohexyl-N'-{4-methoxy-6-[(1H-pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl}sulfuric diamide |
| 14744 | A1CD4 | 1 | C18 H25 N5 O4 S | InChI=1S/C18H25N5O4S/c1-2 7-16-11-13(12-23-9-5-8-20 -23)10-15(24)17(16)18(19) 22-28(25,26)21-14-6-3-2-4 -7-14/h5,8-11,14,21,24H,2 -4,6-7,12H2,1H3,(H2,19,22 ); QCCYJFVPLIJGIK-UHFFFAOYSA-N |
COc1cc(cc(c1C(=N)NS(=O)(=O)NC2CCCCC2)O)C n3cccn3; [H]/N=C(\c1c(cc(cc1OC)Cn2cccn2) O)/NS(=O)(=O)NC3CCCCC3; O=S(=O)(NC1CCCCC 1)NC(=N)c1c(cc(Cn2cccn2)cc1O)OC; COc1cc( Cn2cccn2)cc(O)c1C(=N)N[S](=O)(=O)NC3CCCC C3 |
N-(cyclohexylsulfamoyl)-2-hydroxy-6-methoxy-4-[(1H-pyrazol-1-yl)methyl]benzene-1-carboximidamide |
| 14745 | A1CD5 | 2 | C14 H25 N5 O4 | InChI=1S/C14H25N5O4/c20-1 3(9-17-22)15-5-2-8-19-7-1 -3-12(11-19)4-6-16-14(21) 10-18-23/h9-10,12,22-23H, 1-8,11H2,(H,15,20)(H,16,2 1)/b17-9+,18-10?/t12-/m0/ s1; KZXNYUVBCIGYGX-XZXJBNDFSA-N |
C1C[C@H](CN(C1)CCCNC(=O)/C=N/O)CCNC(=O)C =NO; C1CC(CN(C1)CCCNC(=O)C=NO)CCNC(=O)C= NO; ON=CC(=O)NCCCN1CCC[CH](CCNC(=O)C=NO) C1; O/N=C/C(=O)NCCCN1CCC[C@@H](CCNC(=O)\ C=N\O)C1; O\N=C\C(=O)NCCC1CCCN(CCCNC(=O) \C=N\O)C1 |
2-(hydroxyimino)-N-{2-[(3S)-1-(3-{[(2E)-2-(hydroxyimino)acetyl]amino}propyl)piperidin-3-yl]ethyl}acetamide |
| 14746 | A1CD7 | 5 | C24 H30 N2 O7 | InChI=1S/C24H30N2O7/c1-32 -21-11-10-17(14-20(21)27) 9-6-12-25-18(15-22(28)29) 23(30)26-19(24(31)33-2)13 -16-7-4-3-5-8-16/h3-5,7-8 ,10-11,14,18-19,25,27H,6, 9,12-13,15H2,1-2H3,(H,26, 30)(H,28,29)/t18-,19-/m0/ s1; YTKBWWKAVMSYHE-OALUTQOASA-N |
Oc1cc(ccc1OC)CCCNC(CC(=O)O)C(=O)NC(Cc1cc ccc1)C(=O)OC; COC(=O)[CH](Cc1ccccc1)NC(= O)[CH](CC(O)=O)NCCCc2ccc(OC)c(O)c2; COC( =O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)N CCCc2ccc(OC)c(O)c2; COc1ccc(cc1O)CCCNC(C C(=O)O)C(=O)NC(Cc2ccccc2)C(=O)OC; COc1cc c(cc1O)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](C c2ccccc2)C(=O)OC |
advantame; methyl N-[3-(3-hydroxy-4-methoxyphenyl)propyl]-L-alpha-aspartyl-L-phenylalaninate |
| 14747 | A1CDA | 2 | C14 H25 N5 O4 | InChI=1S/C14H25N5O4/c20-1 3(9-17-22)15-5-2-8-19-7-1 -3-12(11-19)4-6-16-14(21) 10-18-23/h9-10,12,22-23H, 1-8,11H2,(H,15,20)(H,16,2 1)/b17-9+,18-10+/t12-/m1/ s1; KZXNYUVBCIGYGX-RBXMFNTFSA-N |
C1CC(CN(C1)CCCNC(=O)C=NO)CCNC(=O)C=NO; O N=CC(=O)NCCCN1CCC[CH](CCNC(=O)C=NO)C1; C 1C[C@@H](CN(C1)CCCNC(=O)/C=N/O)CCNC(=O)/ C=N/O; O/N=C/C(=O)NCCCN1CCC[C@H](CCNC(=O )/C=N/O)C1; O\N=C\C(=O)NCCC1CCCN(CCCNC(= O)\C=N\O)C1 |
(2E)-2-(hydroxyimino)-N-{3-[(3R)-3-(2-{[(2E)-2-(hydroxyimino)acetyl]amino}ethyl)piperidin-1-yl]propyl}acetamide |
| 14748 | A1CDE | 1 | C17 H14 N4 O4 S2 | InChI=1S/C17H14N4O4S2/c22 -15(14-20-13-6-9-26-17(13 )27(23,24)21-14)19-10-12( 16-18-7-8-25-16)11-4-2-1- 3-5-11/h1-9,12H,10H2,(H,1 9,22)(H,20,21)/t12-/m1/s1; MMUNNTCYFDEUHX-GFCCVEGCSA-N |
c1ccc(cc1)C(CNC(=O)C2=Nc3ccsc3S(=O)(=O)N 2)c4ncco4; c1ccc(cc1)[C@@H](CNC(=O)C2=Nc 3ccsc3S(=O)(=O)N2)c4ncco4; O=C(NC[C@@H]( c1occn1)c2ccccc2)C3=Nc4ccsc4[S](=O)(=O)N 3; O=C(NC[CH](c1occn1)c2ccccc2)C3=Nc4ccs c4[S](=O)(=O)N3; O=C(NCC(c1ccccc1)c1ncco 1)C1=Nc2ccsc2S(=O)(=O)N1 |
N-[(2S)-2-(1,3-oxazol-2-yl)-2-phenylethyl]-1,1-dioxo-1,2-dihydro-1lambda~6~-thieno[3,2-e][1,2,4]thiadiazine-3-carboxamide |
| 14749 | A1CDF | 1 | C17 H19 F N2 O6 S | InChI=1S/C17H19FN2O6S/c1- 2-25-13-6-7-16(18)15(11-1 3)17(22)19-20-27(23,24)14 -5-3-4-12(10-14)26-9-8-21 /h3-7,10-11,20-21H,2,8-9H 2,1H3,(H,19,22); QFUHCIYHPLDGNV-UHFFFAOYSA-N |
CCOc1ccc(c(c1)C(=O)NNS(=O)(=O)c2cccc(c2) OCCO)F; CCOc1ccc(F)c(c1)C(=O)NN[S](=O)(= O)c2cccc(OCCO)c2; O=S(=O)(NNC(=O)c1cc(OC C)ccc1F)c1cc(OCCO)ccc1 |
5-ethoxy-2-fluoro-N'-[3-(2-hydroxyethoxy)benzene-1-sulfonyl]benzohydrazide |
| 14750 | A1CDG | 1 | C16 H11 F2 N3 O3 S2 | InChI=1S/C16H11F2N3O3S2/c 17-12-8-10(14-3-1-2-5-19- 14)7-11(9-12)15(22)20-21- 26(23,24)16-13(18)4-6-25- 16/h1-9,21H,(H,20,22); AQSBRKNNVBSMKG-UHFFFAOYSA-N |
O=S(=O)(NNC(=O)c1cc(cc(F)c1)c1ccccn1)c1s ccc1F; c1ccnc(c1)c2cc(cc(c2)F)C(=O)NNS(= O)(=O)c3c(ccs3)F; Fc1cc(cc(c1)c2ccccn2)C (=O)NN[S](=O)(=O)c3sccc3F |
(5P)-3-fluoro-N'-(3-fluorothiophene-2-sulfonyl)-5-(pyridin-2-yl)benzohydrazide |
| 14751 | A1CDH | 1 | C18 H17 F N2 O4 S2 | InChI=1S/C18H17FN2O4S2/c1 -3-25-13-8-11(2)17(19)14( 10-13)18(22)20-21-27(23,2 4)16-9-12-6-4-5-7-15(12)2 6-16/h4-10,21H,3H2,1-2H3, (H,20,22); ATDWYIIZUHCMTR-UHFFFAOYSA-N |
CCOc1cc(c(F)c(C)c1)C(=O)NNS(=O)(=O)c1cc2 ccccc2s1; CCOc1cc(c(c(c1)C(=O)NNS(=O)(=O )c2cc3ccccc3s2)F)C; CCOc1cc(C)c(F)c(c1)C (=O)NN[S](=O)(=O)c2sc3ccccc3c2 |
N'-(1-benzothiophene-2-sulfonyl)-5-ethoxy-2-fluoro-3-methylbenzohydrazide |
| 14752 | A1CDI | 1 | C18 H18 F N3 O4 S | InChI=1S/C18H18FN3O4S/c1- 3-26-13-8-11(2)17(19)15(9 -13)18(23)21-22-27(24,25) 14-5-4-12-6-7-20-16(12)10 -14/h4-10,20,22H,3H2,1-2H 3,(H,21,23); HFIZYSCCOHLHBD-UHFFFAOYSA-N |
CCOc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=O)c2c cc3cc[nH]c3c2; CCOc1cc(c(c(c1)C(=O)NNS(= O)(=O)c2ccc3cc[nH]c3c2)F)C; CCOc1cc(c(F) c(C)c1)C(=O)NNS(=O)(=O)c1ccc2cc[NH]c2c1 |
5-ethoxy-2-fluoro-N'-(1H-indole-6-sulfonyl)-3-methylbenzohydrazide |
| 14753 | A1CDJ | 1 | C22 H21 F N2 O4 S | InChI=1S/C22H21FN2O4S/c1- 15-11-18(17-8-4-3-5-9-17) 13-20(21(15)23)22(26)24-2 5-30(27,28)19-10-6-7-16(1 2-19)14-29-2/h3-13,25H,14 H2,1-2H3,(H,24,26); RLLZIHVUIQZMPI-UHFFFAOYSA-N |
O=S(=O)(NNC(=O)c1cc(cc(C)c1F)c1ccccc1)c1 cc(COC)ccc1; COCc1cccc(c1)[S](=O)(=O)NNC (=O)c2cc(cc(C)c2F)c3ccccc3; Cc1cc(cc(c1F )C(=O)NNS(=O)(=O)c2cccc(c2)COC)c3ccccc3 |
4-fluoro-N'-[3-(methoxymethyl)benzene-1-sulfonyl]-5-methyl[1,1'-biphenyl]-3-carbohydrazide |
| 14754 | A1CDK | 1 | C21 H21 F N2 O6 S | InChI=1S/C21H21FN2O6S/c1- 3-29-17-7-4-6-16(28-2)20( 17)31(26,27)23-21(25)19-1 2-14-15(22)10-13(11-18(14 )30-19)24-8-5-9-24/h4,6-7 ,10-12H,3,5,8-9H2,1-2H3,( H,23,25); KTEYNNFSAYGDIO-UHFFFAOYSA-N |
CCOc1cccc(c1S(=O)(=O)NC(=O)c2cc3c(o2)cc( cc3F)N4CCC4)OC; COc1cccc(OCC)c1S(=O)(=O) NC(=O)c1cc2c(F)cc(cc2o1)N1CCC1; CCOc1ccc c(OC)c1[S](=O)(=O)NC(=O)c2oc3cc(cc(F)c3c 2)N4CCC4 |
6-(azetidin-1-yl)-N-(2-ethoxy-6-methoxybenzene-1-sulfonyl)-4-fluoro-1-benzofuran-2-carboxamide |
| 14755 | A1CDL | 1 | C48 H91 N O13 | InChI=1S/C48H91NO13/c1-3- 5-7-9-11-13-15-17-18-20-2 2-24-26-28-30-32-40(53)49 -36(37(52)31-29-27-25-23- 21-19-16-14-12-10-8-6-4-2 )35-59-47-45(58)43(56)46( 39(34-51)61-47)62-48-44(5 7)42(55)41(54)38(33-50)60 -48/h29,31,36-39,41-48,50 -52,54-58H,3-28,30,32-35H 2,1-2H3,(H,49,53)/b31-29+ /t36-,37+,38+,39+,41-,42- ,43+,44+,45+,46+,47+,48-/ m0/s1; VOZHMDQUIRUFQW-LOTHNZFDSA-N |
CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1) CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)C(C=CCCCCC CCCCCCCC)O; CCCCCCCCCCCCCCCCCC(=O)N[C@@H ](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO) O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O; C CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[ C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O )[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O )/C=C/CCCCCCCCCCCCC; CCCCCCCCCCCCC\C=C\C (O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C( O)C1O)NC(=O)CCCCCCCCCCCCCCCCC; CCCCCCCCC CCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH]( O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH] (O)[CH]1O)[CH](O)C=CCCCCCCCCCCCCC |
N-{(2S,3R,4E)-1-[(4-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl)oxy]-3-hydroxyoctadec-4-en-2-yl}octadecanamide; ganglioside GD3 isomer fragment |
| 14756 | A1CDM CHEMBL81566 |
1 | C7 H7 N O2 S | InChI=1S/C7H7NO2S/c9-11(1 0)7-4-2-1-3-6(7)5-8-11/h1 -4,8H,5H2; GVYVHZKTSVDMNT-UHFFFAOYSA-N |
c1ccc2c(c1)CNS2(=O)=O; O=S1(=O)NCc2ccccc 21; O=[S]1(=O)NCc2ccccc12 |
2,3-dihydro-1H-1lambda~6~,2-benzothiazole-1,1-dione |
| 14757 | A1CDN | 5 | C9 H11 N O | InChI=1S/C9H11NO/c1-11-9- 4-2-3-7-5-10-6-8(7)9/h2-4 ,10H,5-6H2,1H3; DCDSDKAYJZLMEX-UHFFFAOYSA-N |
COc1cccc2CNCc12; COc1cccc2c1CNC2; COc1cc cc2CNCc21 |
4-methoxy-2,3-dihydro-1H-isoindole |
| 14758 | A1CDO CHEMBL1188235 |
2 | C10 H13 N | InChI=1S/C10H13N/c1-11-10 -6-8-4-2-3-5-9(8)7-10/h2- 5,10-11H,6-7H2,1H3; SXWZQUCTTOBHJT-UHFFFAOYSA-N |
CNC1Cc2ccccc2C1 | N-methyl-2,3-dihydro-1H-inden-2-amine |
| 14759 | A1CDP CHEMBL3551898 |
1 | C11 H15 F N2 | InChI=1S/C11H15FN2/c12-10 -3-1-2-4-11(10)14-9-5-7-1 3-8-6-9/h1-4,9,13-14H,5-8 H2; QPTMDHYTCLTFRI-UHFFFAOYSA-N |
Fc1ccccc1NC1CCNCC1; c1ccc(c(c1)NC2CCNCC2 )F; Fc1ccccc1NC2CCNCC2 |
N-(2-fluorophenyl)piperidin-4-amine |
| 14760 | A1CDQ | 3 | C10 H13 N O2 | InChI=1S/C10H13NO2/c12-9- 6-11-7-10(9)13-8-4-2-1-3- 5-8/h1-5,9-12H,6-7H2/t9-, 10+/m1/s1; KSSRVICONDWLSU-ZJUUUORDSA-N |
O[CH]1CNC[CH]1Oc2ccccc2; O[C@@H]1CNC[C@@ H]1Oc2ccccc2; c1ccc(cc1)O[C@H]2CNC[C@H]2 O; c1ccc(cc1)OC2CNCC2O; OC1CNCC1Oc1ccccc 1 |
(3R,4S)-4-phenoxypyrrolidin-3-ol |
| 14761 | A1CDR | 2 | C7 H12 N2 | InChI=1S/C7H12N2/c1-2-9-4 -3-7(5-8)6-9/h3-4,6H,2,5, 8H2,1H3; VWYWRMVYZDEIPA-UHFFFAOYSA-N |
CCn1ccc(c1)CN; CCn1ccc(CN)c1; NCc1ccn(CC )c1 |
1-(1-ethyl-1H-pyrrol-3-yl)methanamine |
| 14762 | A1CDS | 1 | C11 H13 N3 O | InChI=1S/C11H13N3O/c12-11 -8-10(13-14(11)6-7-15)9-4 -2-1-3-5-9/h1-5,8,15H,6-7 ,12H2; VWHSJZHUWWEFAC-UHFFFAOYSA-N |
c1ccc(cc1)c2cc(n(n2)CCO)N; Nc1cc(nn1CCO) c2ccccc2; OCCn1nc(cc1N)c1ccccc1 |
2-(5-amino-3-phenyl-1H-pyrazol-1-yl)ethan-1-ol |
| 14763 | A1CDT | 3 | C7 H10 N2 O S | InChI=1S/C7H10N2OS/c8-3-4 -9-7(10)6-2-1-5-11-6/h1-2 ,5H,3-4,8H2,(H,9,10); HKAFVQQLGBEDEZ-UHFFFAOYSA-N |
O=C(NCCN)c1cccs1; c1cc(sc1)C(=O)NCCN; NC CNC(=O)c1sccc1 |
N-(2-aminoethyl)thiophene-2-carboxamide |
| 14764 | A1CDU | 1 | C9 H11 N O2 | InChI=1S/C9H11NO2/c10-9(1 2)8(11)6-7-4-2-1-3-5-7/h1 -5,8,11H,6H2,(H2,10,12)/t 8-/m0/s1; MGFFSFXUXCGTSF-QMMMGPOBSA-N |
c1ccc(cc1)CC(C(=O)N)O; c1ccc(cc1)C[C@@H] (C(=O)N)O; OC(Cc1ccccc1)C(N)=O; NC(=O)[C H](O)Cc1ccccc1; NC(=O)[C@@H](O)Cc1ccccc1 |
(2S)-2-hydroxy-3-phenylpropanamide |
| 14765 | A1CDV | 1 | C6 H6 Br N3 O | InChI=1S/C6H6BrN3O/c7-3-1 -4(6(9)11)5(8)10-2-3/h1-2 H,(H2,8,10)(H2,9,11); INMXVJSODXPGDJ-UHFFFAOYSA-N |
O=C(N)c1cc(Br)cnc1N; c1c(cnc(c1C(=O)N)N) Br; NC(=O)c1cc(Br)cnc1N |
2-amino-5-bromopyridine-3-carboxamide |
| 14766 | A1CDW | 8 | C11 H17 N4 O7 P | InChI=1S/C11H17N4O7P/c16- 6-1-9(22-8(6)3-21-23(18,1 9)20)15-5-14-10-7(17)2-12 -4-13-11(10)15/h4-9,16-17 H,1-3H2,(H,12,13)(H2,18,1 9,20)/t6-,7+,8+,9+/m0/s1; NZYBWACXTRESTQ-JQCXWYLXSA-N |
c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=CNCC2 O; O=P(O)(O)OCC1OC(CC1O)n1cnc2c1N=CNCC2O ; c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O )(O)O)O)N=CNC[C@H]2O; O[C@H]1C[C@@H](O[C @@H]1CO[P](O)(O)=O)n2cnc3[C@H](O)CNC=Nc2 3; O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc 3[CH](O)CNC=Nc23 |
pentostatin 5'-phosphate; (8S)-3-(2-deoxy-5-O-phosphono-beta-D-threo-pentofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol; 2'-deoxycoformycin 5'-phosphate |
| 14767 | A1CDX | 3 | C7 H13 F2 N | InChI=1S/C7H13F2N/c8-7(9) 4-1-2-6(7)3-5-10/h6H,1-5, 10H2/t6-/m0/s1; OUORFBWHYHZQIN-LURJTMIESA-N |
C1C[C@H](C(C1)(F)F)CCN; C1CC(C(C1)(F)F)C CN; NCC[CH]1CCCC1(F)F; NCC[C@@H]1CCCC1(F )F; FC1(F)CCCC1CCN |
2-[(1S)-2,2-difluorocyclopentyl]ethan-1-amine |
| 14768 | A1CDY | 1 | C4 H7 N3 S | InChI=1S/C4H7N3S/c1-3-6-7 -4(5-2)8-3/h1-2H3,(H,5,7); VJRHHVGPZXCQSS-UHFFFAOYSA-N |
CNc1sc(C)nn1; Cc1nnc(NC)s1; Cc1nnc(s1)NC | N,5-dimethyl-1,3,4-thiadiazol-2-amine |
| 14769 | A1CDZ CHEMBL4582268 |
1 | C10 H12 N2 | InChI=1S/C10H12N2/c1-12-7 -6-9-2-4-10(8-11)5-3-9/h2 -5,12H,6-7H2,1H3; HVQQKHKVUWPZKL-UHFFFAOYSA-N |
N#Cc1ccc(CCNC)cc1; CNCCc1ccc(cc1)C#N | 4-[2-(methylamino)ethyl]benzonitrile |
| 14770 | A1CE0 | 1 | C26 H27 Cl2 N7 O | InChI=1S/C26H27Cl2N7O/c1- 30-26(36)22(29)15-7-12-35 (13-8-15)25-18-5-3-4-17(1 6(18)6-10-31-25)23-19(27) 14-20(28)24(32-23)21-9-11 -34(2)33-21/h3-6,9-11,14- 15,22H,7-8,12-13,29H2,1-2 H3,(H,30,36)/t22-/m0/s1; XOZZIKVERFKUOI-QFIPXVFZSA-N |
CNC(=O)C(C1CCN(CC1)c2c3cccc(c3ccn2)c4c(c c(c(n4)c5ccn(n5)C)Cl)Cl)N; CNC(=O)[C@H]( C1CCN(CC1)c2c3cccc(c3ccn2)c4c(cc(c(n4)c5 ccn(n5)C)Cl)Cl)N; CNC(=O)[C@@H](N)C1CCN( CC1)c2nccc3c2cccc3c4nc(c(Cl)cc4Cl)c5ccn( C)n5; Cn1ccc(n1)c1nc(c2cccc3c2ccnc3N2CCC (CC2)C(N)C(=O)NC)c(Cl)cc1Cl; CNC(=O)[CH] (N)C1CCN(CC1)c2nccc3c2cccc3c4nc(c(Cl)cc4 Cl)c5ccn(C)n5 |
(2S)-2-amino-2-(1-{(5M)-5-[3,5-dichloro-6-(1-methyl-1H-pyrazol-3-yl)pyridin-2-yl]isoquinolin-1-yl}piperidin-4-yl)-N-methylacetamide |
| 14771 | A1CE1 CHEMBL171804 |
4 | C27 H46 O2 | InChI=1S/C27H46O2/c1-17(2 )25(29)11-6-18(3)22-9-10- 23-21-8-7-19-16-20(28)12- 14-26(19,4)24(21)13-15-27 (22,23)5/h7,17-18,20-25,2 8-29H,6,8-16H2,1-5H3/t18- ,20+,21+,22-,23+,24+,25+, 26+,27-/m1/s1; IOWMKBFJCNLRTC-XWXSNNQWSA-N |
CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[ C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[ C@]12C; CC(C)C(O)CCC(C)C1CCC2C3CC=C4CC(O )CCC4(C)C3CCC12C; CC(C)[CH](O)CC[CH](C)[ CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[C H]3CC[C]12C; CC(C)C(CCC(C)C1CCC2C1(CCC3C 2CC=C4C3(CCC(C4)O)C)C)O; C[C@H](CC[C@@H] (C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[ C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
24S-hydroxycholesterol |
| 14772 | A1CE5 | 1 | C9 H8 N2 O | InChI=1S/C9H8N2O/c10-9(12 )8-5-6-3-1-2-4-7(6)11-8/h 1-5,11H,(H2,10,12); VFHUJFBEFDVZPJ-UHFFFAOYSA-N |
c1ccc2c(c1)cc([nH]2)C(=O)N; NC(=O)c1[nH] c2ccccc2c1; NC(=O)c1cc2ccccc2[NH]1 |
1H-indole-2-carboxamide |
| 14773 | A1CE6 | 1 | C10 H10 Cl2 N O5 P | InChI=1S/C10H10Cl2NO5P/c1 1-8-4-7(5-9(12)6-8)10(14) 13(15)2-1-3-19(16,17)18/h 1,3-6,15H,2H2,(H2,16,17,1 8)/b3-1+; JMOLQJRKPHLRKL-HNQUOIGGSA-N |
c1c(cc(cc1Cl)Cl)C(=O)N(CC=CP(=O)(O)O)O; Clc1cc(cc(Cl)c1)C(=O)N(O)C/C=C/P(=O)(O)O ; c1c(cc(cc1Cl)Cl)C(=O)N(C/C=C/P(=O)(O)O )O; ON(CC=C[P](O)(O)=O)C(=O)c1cc(Cl)cc(C l)c1; ON(C\C=C\[P](O)(O)=O)C(=O)c1cc(Cl) cc(Cl)c1 |
[(1E)-3-(3,5-dichloro-N-hydroxybenzamido)prop-1-en-1-yl]phosphonic acid |
| 14774 | A1CEA CHEMBL31965 DB05424 |
1 | C24 H25 Cl F N5 O3 | InChI=1S/C24H25ClFN5O3/c1 -2-23(32)30-21-13-17-20(1 4-22(21)34-9-3-6-31-7-10- 33-11-8-31)27-15-28-24(17 )29-16-4-5-19(26)18(25)12 -16/h2,4-5,12-15H,1,3,6-1 1H2,(H,30,32)(H,27,28,29); OMZCMEYTWSXEPZ-UHFFFAOYSA-N |
C=CC(=O)Nc1cc2c(cc1OCCCN3CCOCC3)ncnc2Nc4 ccc(c(c4)Cl)F; Fc1ccc(Nc2ncnc3cc(OCCCN4C COCC4)c(NC(=O)C=C)cc23)cc1Cl; Fc1ccc(cc1 Cl)Nc1ncnc2cc(OCCCN3CCOCC3)c(NC(=O)C=C)c c21 |
Canertinib; N-{4-(3-chloro-4-fluoroanilino)-7-[3-(morpholin-4-yl)propoxy]quinazolin-6-yl}prop-2-enamide |
| 14775 | A1CEB | 0 | C11 H16 F N5 O6 P | InChI=1S/C11H15FN5O6P/c1- 16-3-15-9(13)7-10(16)17(4 -14-7)11-6(12)8(18)5(23-1 1)2-22-24(19,20)21/h3-6,8 ,11,13,18H,2H2,1H3,(H2,19 ,20,21)/p+1/t5-,6+,8-,11- /m1/s1; ZQSBYIWBVXJKCN-WCGPTHBMSA-O |
C[n+]1cnc(c2c1n(cn2)C3C(C(C(O3)COP(=O)(O )O)O)F)N; C[n+]1cnc(N)c2ncn([C@@H]3O[C@H ](CO[P](O)(O)=O)[C@@H](O)[C@@H]3F)c12; O =P(O)(O)OCC1OC(n2cnc3c2[n+](C)cnc3N)C(F) C1O; C[n+]1cnc(N)c2ncn([CH]3O[CH](CO[P]( O)(O)=O)[CH](O)[CH]3F)c12; C[n+]1cnc(c2c 1n(cn2)[C@H]3[C@H]([C@@H]([C@H](O3)COP(= O)(O)O)O)F)N |
[(2~{R},3~{R},4~{S},5~{R})-5-(6-azanyl-3-methyl-purin-9-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
| 14776 | A1CEC | 0 | C35 H39 N9 O6 S2 | InChI=1S/C35H39N9O6S2/c1- 15-5-7-21(39-15)29-19(17( 3)41-33(29)49)9-26(46)37- 11-25(45)23-13-52-35(44-2 3)31(36)32(48)24-14-51-28 (43-24)12-38-27(47)10-20- 18(4)42-34(50)30(20)22-8- 6-16(2)40-22/h13-16,36,39 -40H,5-12H2,1-4H3,(H,37,4 6)(H,38,47)(H,41,49)(H,42 ,50)/b29-21-,30-22-,36-31 +/t15-,16-/m0/s1; VHOMKILVRMYTBO-ORFCZNMFSA-N |
C[C@H]1CC\C(N1)=C2\C(=O)NC(=C2CC(=O)NCC( =O)c3csc(n3)C(=N)C(=O)c4csc(CNC(=O)CC5=C (C)NC(=O)\C5=C/6CC[C@H](C)N/6)n4)C; CC1C CC(=C2C(=C(NC2=O)C)CC(=O)NCc3nc(cs3)C(=O )C(=N)c4nc(cs4)C(=O)CNC(=O)CC5=C(NC(=O)C 5=C6CCC(N6)C)C)N1; [H]/N=C(/c1nc(cs1)C(= O)CNC(=O)CC\2=C(NC(=O)/C2=C\3/CC[C@@H](N 3)C)C)\C(=O)c4csc(n4)CNC(=O)CC\5=C(NC(=O )/C5=C\6/CC[C@@H](N6)C)C; C[CH]1CCC(N1)= C2C(=O)NC(=C2CC(=O)NCC(=O)c3csc(n3)C(=N) C(=O)c4csc(CNC(=O)CC5=C(C)NC(=O)C5=C6CC[ CH](C)N6)n4)C; O=C(NCc1nc(cs1)C(=O)C(=N) c1nc(cs1)C(=O)CNC(=O)CC=1C(=C2/CCC(C)N2) \C(=O)NC=1C)CC=1C(=C2/CCC(C)N2)\C(=O)NC= 1C |
N-({4-[(2R)-2-amino-2-{4-[(2-{(4Z)-2-methyl-4-[(5S)-5-methylpyrrolidin-2-ylidene]-5-oxo-4,5-dihydro-1H-pyrrol-3-yl}acetamido)acetyl]-1,3-thiazol-2-yl}acetyl]-1,3-thiazol-2-yl}methyl)-2-{(4Z)-2-methyl-4-[(5S)-5-methylpyrrolidin-2-ylidene]-5-oxo-4,5-dihydro-1H-pyrrol-3-yl}acetamide |
| 14777 | A1CED | 2 | C30 H29 Cl N6 O5 S | InChI=1S/C30H29ClN6O5S/c1 -19-23-8-4-2-6-21(23)15-2 5(37(19)43(41,42)18-22-7- 3-5-9-24(22)31)29(39)33-1 6-20-10-12-35-26(14-20)32 -17-28(35)36-13-11-27(38) 34-30(36)40/h2-10,12,14,1 7,19,25H,11,13,15-16,18H2 ,1H3,(H,33,39)(H,34,38,40 )/t19-,25-/m0/s1; WXNMJKWQBTVEPQ-DFBJGRDBSA-N |
CC1c2ccccc2CC(N1S(=O)(=O)Cc3ccccc3Cl)C(= O)NCc4ccn5c(c4)ncc5N6CCC(=O)NC6=O; O=C1N C(=O)CCN1c1cnc2cc(ccn12)CNC(=O)C1Cc2cccc c2C(C)N1S(=O)(=O)Cc1ccccc1Cl; C[CH]1N([C H](Cc2ccccc12)C(=O)NCc3ccn4c(c3)ncc4N5CC C(=O)NC5=O)[S](=O)(=O)Cc6ccccc6Cl; C[C@H ]1c2ccccc2C[C@H](N1S(=O)(=O)Cc3ccccc3Cl) C(=O)NCc4ccn5c(c4)ncc5N6CCC(=O)NC6=O; C[ C@@H]1N([C@@H](Cc2ccccc12)C(=O)NCc3ccn4c (c3)ncc4N5CCC(=O)NC5=O)[S](=O)(=O)Cc6ccc cc6Cl |
(1S,3S)-2-[(2-chlorophenyl)methanesulfonyl]-N-{[(4R)-3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]methyl}-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide |
| 14778 | A1CEE | 3 | C28 H37 F3 N4 O3 | InChI=1S/C28H37F3N4O3/c1- 3-38-22-9-8-20-6-4-7-23(2 4(20)16-22)19(2)35-14-10- 21(11-15-35)25(17-32)27(3 7)34-18-26(36)33-13-5-12- 28(29,30)31/h4-9,12,16,19 ,21,25H,3,10-11,13-15,17- 18,32H2,1-2H3,(H,33,36)(H ,34,37)/b12-5-/t19-,25-/m 1/s1; OGQIZZHTPOZXCR-MFKWAHDBSA-N |
CCOc1ccc2cccc([CH](C)N3CCC(CC3)[CH](CN)C (=O)NCC(=O)NCC=CC(F)(F)F)c2c1; CCOc1ccc2 cccc([C@@H](C)N3CCC(CC3)[C@@H](CN)C(=O)N CC(=O)NC\C=C/C(F)(F)F)c2c1; CC(c1cccc2cc c(OCC)cc21)N1CCC(CC1)C(CN)C(=O)NCC(=O)NC \C=C/C(F)(F)F; CCOc1ccc2cccc(c2c1)C(C)N3 CCC(CC3)C(CN)C(=O)NCC(=O)NCC=CC(F)(F)F; CCOc1ccc2cccc(c2c1)[C@@H](C)N3CCC(CC3)[C @@H](CN)C(=O)NCC(=O)NC/C=C\C(F)(F)F |
(2S)-3-amino-2-{1-[(1R)-1-(7-ethoxynaphthalen-1-yl)ethyl]piperidin-4-yl}-N-(2-oxo-2-{[(2Z)-4,4,4-trifluorobut-2-en-1-yl]amino}ethyl)propanamide; (2S)-3-amino-2-{1-[(1R)-1-(7-ethoxynaphthalen-1-yl)ethyl]piperidin-4-yl}-N-{2-oxo-2-[(4,4,4-trifluorobut-2-yn-1-yl)amino]ethyl}propanamide, bound form |
| 14779 | A1CEF | 2 | C20 H21 F3 N2 O5 | InChI=1S/C20H21F3N2O5/c1- 19(2)10-28-8-13(30-19)9-2 9-12-5-3-11(4-6-12)14-7-1 5(17(24)26)18(27)25-16(14 )20(21,22)23/h3-7,13H,8-1 0H2,1-2H3,(H2,24,26)(H,25 ,27); BAXQFLMNOAOCIU-UHFFFAOYSA-N |
CC1(C)COC[C@@H](COc2ccc(cc2)C3=C(NC(=O)C (=C3)C(N)=O)C(F)(F)F)O1; CC1(COC[C@H](O1 )COc2ccc(cc2)C3=C(NC(=O)C(=C3)C(=O)N)C(F )(F)F)C; NC(=O)C1=CC(=C(NC1=O)C(F)(F)F)c 1ccc(OCC2COCC(C)(C)O2)cc1; CC1(COCC(O1)C Oc2ccc(cc2)C3=C(NC(=O)C(=C3)C(=O)N)C(F)( F)F)C; CC1(C)COC[CH](COc2ccc(cc2)C3=C(NC (=O)C(=C3)C(N)=O)C(F)(F)F)O1 |
5-(4-{[(2R)-6,6-dimethyl-1,4-dioxan-2-yl]methoxy}phenyl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide |
| 14780 | A1CEG | 3 | C20 H16 N4 O3 | InChI=1S/C20H16N4O3/c21-1 2-15-8-9-16(17(25)11-15)2 3-20(26)24-19-18(7-4-10-2 2-19)27-13-14-5-2-1-3-6-1 4/h1-11,25H,13H2,(H2,22,2 3,24,26); NFPDKHFRABMOJP-UHFFFAOYSA-N |
O=C(Nc1ncccc1OCc1ccccc1)Nc1ccc(C#N)cc1O; c1ccc(cc1)COc2cccnc2NC(=O)Nc3ccc(cc3O)C #N; Oc1cc(ccc1NC(=O)Nc2ncccc2OCc3ccccc3) C#N |
N-[3-(benzyloxy)pyridin-2-yl]-N'-(4-cyano-2-hydroxyphenyl)urea |
| 14781 | A1CEH | 2 | C20 H17 N3 O4 | InChI=1S/C20H17N3O4/c24-1 7-9-8-16(19(26)22-17)23-1 1-13-10-14(6-7-15(13)20(2 3)27)21-18(25)12-4-2-1-3- 5-12/h1-7,10,16H,8-9,11H2 ,(H,21,25)(H,22,24,26)/t1 6-/m1/s1; CIVWAWPQWLUMPF-MRXNPFEDSA-N |
c1ccc(cc1)C(=O)Nc2ccc3c(c2)CN(C3=O)[C@@H ]4CCC(=O)NC4=O; O=C1CC[CH](N2Cc3cc(NC(=O )c4ccccc4)ccc3C2=O)C(=O)N1; O=C1CC[C@@H] (N2Cc3cc(NC(=O)c4ccccc4)ccc3C2=O)C(=O)N1 ; c1ccc(cc1)C(=O)Nc2ccc3c(c2)CN(C3=O)C4C CC(=O)NC4=O; O=C1NC(=O)CCC1N1Cc2cc(ccc2C 1=O)NC(=O)c1ccccc1 |
N-{2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}benzamide |
| 14782 | A1CEI CHEMBL1471025 |
1 | C7 H5 Br N4 | InChI=1S/C7H5BrN4/c8-6-3- 1-5(2-4-6)7-9-11-12-10-7/ h1-4H,(H,9,10,11,12); YMZMDMWMKVPGDP-UHFFFAOYSA-N |
c1cc(ccc1c2[nH]nnn2)Br; Brc1ccc(cc1)c2[n H]nnn2; Brc1ccc(cc1)c1nnn[NH]1 |
5-(4-bromophenyl)-1H-tetrazole |
| 14783 | A1CEJ | 1 | C11 H10 O | InChI=1S/C11H10O/c1-8-6-9 -4-2-3-5-10(9)7-11(8)12/h 2-7,12H,1H3; MYRXDLASSYFCAC-UHFFFAOYSA-N |
Cc1cc2ccccc2cc1O | 3-methylnaphthalen-2-ol |
| 14784 | A1CEK | 2 | C20 H17 N3 O4 | InChI=1S/C20H17N3O4/c24-1 7-9-8-16(19(26)22-17)23-1 1-13-10-14(6-7-15(13)20(2 3)27)21-18(25)12-4-2-1-3- 5-12/h1-7,10,16H,8-9,11H2 ,(H,21,25)(H,22,24,26)/t1 6-/m0/s1; CIVWAWPQWLUMPF-INIZCTEOSA-N |
O=C1CC[CH](N2Cc3cc(NC(=O)c4ccccc4)ccc3C2 =O)C(=O)N1; O=C1CC[C@H](N2Cc3cc(NC(=O)c4 ccccc4)ccc3C2=O)C(=O)N1; c1ccc(cc1)C(=O) Nc2ccc3c(c2)CN(C3=O)C4CCC(=O)NC4=O; c1cc c(cc1)C(=O)Nc2ccc3c(c2)CN(C3=O)[C@H]4CCC (=O)NC4=O; O=C1NC(=O)CCC1N1Cc2cc(ccc2C1= O)NC(=O)c1ccccc1 |
N-{2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}benzamide |
| 14785 | A1CEL CHEMBL3623290 DB14795 |
1 | C22 H23 Cl F N5 O3 | InChI=1S/C22H23ClFN5O3/c1 -13-11-28(2)7-8-29(13)22( 30)32-19-9-14-17(10-18(19 )31-3)25-12-26-21(14)27-1 6-6-4-5-15(23)20(16)24/h4 -6,9-10,12-13H,7-8,11H2,1 -3H3,(H,25,26,27)/t13-/m1 /s1; MXDSJQHFFDGFDK-CYBMUJFWSA-N |
C[C@@H]1CN(CCN1C(=O)Oc2cc3c(cc2OC)ncnc3N c4cccc(c4F)Cl)C; COc1cc2ncnc(Nc3cccc(Cl) c3F)c2cc1OC(=O)N4CCN(C)C[CH]4C; CN1CC(C) N(CC1)C(=O)Oc1cc2c(Nc3cccc(Cl)c3F)ncnc2c c1OC; CC1CN(CCN1C(=O)Oc2cc3c(cc2OC)ncnc3 Nc4cccc(c4F)Cl)C; COc1cc2ncnc(Nc3cccc(Cl )c3F)c2cc1OC(=O)N4CCN(C)C[C@H]4C |
4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl (2R)-2,4-dimethylpiperazine-1-carboxylate |
| 14786 | A1CEM | 2 | C18 H18 F3 N3 O3 | InChI=1S/C18H18F3N3O3/c19 -18(20,21)15-13(9-14(16(2 2)25)17(26)23-15)12-3-1-1 1(2-4-12)10-24-5-7-27-8-6 -24/h1-4,9H,5-8,10H2,(H2, 22,25)(H,23,26); GWUOZGGTMJELQQ-UHFFFAOYSA-N |
NC(=O)C1=CC(=C(NC1=O)C(F)(F)F)c2ccc(CN3C COCC3)cc2; NC(=O)C1=CC(=C(NC1=O)C(F)(F)F )c1ccc(cc1)CN1CCOCC1; c1cc(ccc1CN2CCOCC2 )C3=C(NC(=O)C(=C3)C(=O)N)C(F)(F)F |
5-{4-[(morpholin-4-yl)methyl]phenyl}-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide |
| 14787 | A1CEO | 2 | C21 H23 F3 N2 O6 | InChI=1S/C21H23F3N2O6/c1- 20(10-29-2)11-30-8-14(32- 20)9-31-13-5-3-12(4-6-13) 15-7-16(18(25)27)19(28)26 -17(15)21(22,23)24/h3-7,1 4H,8-11H2,1-2H3,(H2,25,27 )(H,26,28)/t14?,20-/m0/s1; HXRWEQWZOYMDOW-LGTGAQBVSA-N |
COC[C]1(C)COC[CH](COc2ccc(cc2)C3=C(NC(=O )C(=C3)C(N)=O)C(F)(F)F)O1; NC(=O)C1=CC(= C(NC1=O)C(F)(F)F)c1ccc(OCC2COCC(C)(COC)O 2)cc1; C[C@@]1(COC[C@H](O1)COc2ccc(cc2)C 3=C(NC(=O)C(=C3)C(=O)N)C(F)(F)F)COC; COC [C@@]1(C)COC[C@@H](COc2ccc(cc2)C3=C(NC(= O)C(=C3)C(N)=O)C(F)(F)F)O1; CC1(COCC(O1) COc2ccc(cc2)C3=C(NC(=O)C(=C3)C(=O)N)C(F) (F)F)COC |
5-(4-{[(2R,6S)-6-(methoxymethyl)-6-methyl-1,4-dioxan-2-yl]methoxy}phenyl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide |
| 14788 | A1CEP | 8 | C18 H15 N3 O3 | InChI=1S/C18H15N3O3/c1-23 -12-5-3-11(4-6-12)21-18(2 2)15-10-19-16-9-13(24-2)7 -8-14(16)17(15)20-21/h3-1 0,20H,1-2H3; CGOOCGJMECBDCB-UHFFFAOYSA-N |
COc1ccc(cc1)N2C(=O)c3cnc4cc(ccc4c3N2)OC; COc1ccc(cc1)N2Nc3c(cnc4cc(OC)ccc34)C2=O ; COc1ccc(cc1)N1Nc2c(cnc3cc(OC)ccc32)C1= O |
7-methoxy-2-(4-methoxyphenyl)-1,2-dihydro-3H-pyrazolo[4,3-c]quinolin-3-one |
| 14789 | A1CEQ | 4 | C28 H24 F2 N4 O4 S | InChI=1S/C28H24F2N4O4S/c1 -37-23-16-31-22(25(29)30) 15-21(23)20-14-18(8-9-28( 36)10-12-38-13-11-28)4-6- 19(20)26(35)32-27-34-33-2 4(39-27)7-5-17-2-3-17/h4, 6,14-17,25,36H,2-3,10-13H 2,1H3,(H,32,34,35); FAOXGYBYXKFHBO-UHFFFAOYSA-N |
COc1cnc(cc1c2cc(ccc2C(=O)Nc3nnc(s3)C#CC4 CC4)C#CC5(CCOCC5)O)C(F)F; O=C(Nc1nnc(C#C C2CC2)s1)c1ccc(C#CC2(O)CCOCC2)cc1c1cc(nc c1OC)C(F)F; COc1cnc(cc1c2cc(ccc2C(=O)Nc3 sc(nn3)C#CC4CC4)C#CC5(O)CCOCC5)C(F)F |
(2P)-N-[5-(cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxypyridin-4-yl]-4-[(4-hydroxyoxan-4-yl)ethynyl]benzamide |
| 14790 | A1CER | 4 | C24 H17 Cl N6 O2 S | InChI=1S/C24H17ClN6O2S/c1 -33-20-12-28-21(25)9-17(2 0)19-11-27-7-6-15(19)22(3 2)29-24-31-30-23(34-24)18 -8-16(18)14-4-2-13(10-26) 3-5-14/h2-7,9,11-12,16,18 H,8H2,1H3,(H,29,31,32)/t1 6-,18+/m1/s1; NNLVUZZKRCTPAP-AEFFLSMTSA-N |
COc1cnc(Cl)cc1c2cnccc2C(=O)Nc3sc(nn3)[C@ H]4C[C@@H]4c5ccc(cc5)C#N; O=C(Nc1nnc(s1) C1CC1c1ccc(C#N)cc1)c1ccncc1c1cc(Cl)ncc1O C; COc1cnc(cc1c2cnccc2C(=O)Nc3nnc(s3)C4C C4c5ccc(cc5)C#N)Cl; COc1cnc(Cl)cc1c2cncc c2C(=O)Nc3sc(nn3)[CH]4C[CH]4c5ccc(cc5)C# N; COc1cnc(cc1c2cnccc2C(=O)Nc3nnc(s3)[C@ H]4C[C@@H]4c5ccc(cc5)C#N)Cl |
(3M)-2'-chloro-N-{5-[(1S,2S)-2-(4-cyanophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl}-5'-methoxy[3,4'-bipyridine]-4-carboxamide |
| 14791 | A1CET | 18 | C16 H24 O6 S | InChI=1S/C16H24O6S/c23-14 -1-2-15-16(13-14)22-12-10 -20-8-6-18-4-3-17-5-7-19- 9-11-21-15/h1-2,13,23H,3- 12H2; BPELBPJWXAPBFN-UHFFFAOYSA-N |
Sc1ccc2OCCOCCOCCOCCOCCOc2c1; c1cc2c(cc1S )OCCOCCOCCOCCOCCO2; Sc1cc2OCCOCCOCCOCCOC COc2cc1 |
2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine-18-thiol |
| 14792 | A1CEV | 1 | C33 H30 Cl F3 N8 O6 | InChI=1S/C33H30ClF3N8O6/c 34-20-15-19(33(35,36)37)5 -6-21(20)38-25(46)17-44-2 3-18-50-32(28(23)29(48)45 -31(44)40-30(41-45)43-11- 13-49-14-12-43)7-9-42(10- 8-32)27(47)16-26-39-22-3- 1-2-4-24(22)51-26/h1-6,15 H,7-14,16-18H2,(H,38,46); XWNDKRKKZLNIAE-UHFFFAOYSA-N |
c1ccc2c(c1)nc(o2)CC(=O)N3CCC4(CC3)C5=C(C O4)N(c6nc(nn6C5=O)N7CCOCC7)CC(=O)Nc8ccc( cc8Cl)C(F)(F)F; FC(F)(F)c1ccc(NC(=O)CN2c 3nc(nn3C(=O)C3=C2COC23CCN(CC2)C(=O)Cc2nc 3ccccc3o2)N2CCOCC2)c(Cl)c1; FC(F)(F)c1cc c(NC(=O)CN2C3=C(C(=O)n4nc(nc24)N5CCOCC5) C6(CCN(CC6)C(=O)Cc7oc8ccccc8n7)OC3)c(Cl) c1 |
2-[(9R)-1'-[(1,3-benzoxazol-2-yl)acetyl]-2-(morpholin-4-yl)-8-oxo-5,8-dihydro-4H-spiro[furo[3,4-d][1,2,4]triazolo[1,5-a]pyrimidine-7,4'-piperidin]-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide |
| 14793 | A1CEW | 1 | C33 H32 Cl F3 N8 O6 | InChI=1S/C33H32ClF3N8O6/c 1-17-15-51-32(7-9-43(10-8 -32)30(49)25-27(47)18(2)3 8-16-39-25)24-26(17)44(14 -23(46)40-22-4-3-20(13-21 (22)34)33(35,36)37)31-41- 28(42-45(31)29(24)48)19-5 -11-50-12-6-19/h3-5,13,16 -17,47H,6-12,14-15H2,1-2H 3,(H,40,46)/t17-/m0/s1; RBNQTQFMDBBHOV-KRWDZBQOSA-N |
FC(F)(F)c1ccc(NC(=O)CN2c3nc(nn3C(=O)C3=C 2C(C)COC23CCN(CC2)C(=O)c2ncnc(C)c2O)C2=C COCC2)c(Cl)c1; Cc1c(c(ncn1)C(=O)N2CCC3(C C2)C4=C(C(CO3)C)N(c5nc(nn5C4=O)C6=CCOCC6 )CC(=O)Nc7ccc(cc7Cl)C(F)(F)F)O; C[CH]1CO C2(CCN(CC2)C(=O)c3ncnc(C)c3O)C4=C1N(CC(= O)Nc5ccc(cc5Cl)C(F)(F)F)c6nc(nn6C4=O)C7= CCOCC7; Cc1c(c(ncn1)C(=O)N2CCC3(CC2)C4=C ([C@H](CO3)C)N(c5nc(nn5C4=O)C6=CCOCC6)CC (=O)Nc7ccc(cc7Cl)C(F)(F)F)O; C[C@H]1COC2 (CCN(CC2)C(=O)c3ncnc(C)c3O)C4=C1N(CC(=O) Nc5ccc(cc5Cl)C(F)(F)F)c6nc(nn6C4=O)C7=CC OCC7 |
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(5'R,10'R)-2'-(3,6-dihydro-2H-pyran-4-yl)-1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-5'-methyl-9'-oxo-5',9'-dihydrospiro[piperidine-4,8'-pyrano[4,3-d][1,2,4]triazolo[1,5-a]pyrimidin]-4'(6'H)-yl]acetamide |
| 14794 | A1CEX | 4 | C31 H30 Cl F3 N8 O6 | InChI=1S/C31H30ClF3N8O6/c 32-19-16-18(31(33,34)35)3 -4-20(19)37-23(45)17-42-2 1-5-13-49-30(6-9-40(10-7- 30)27(47)25-22(44)2-1-8-3 6-25)24(21)26(46)43-29(42 )38-28(39-43)41-11-14-48- 15-12-41/h1-4,8,16,44H,5- 7,9-15,17H2,(H,37,45); ILRDZYCETPCUMR-UHFFFAOYSA-N |
Oc1cccnc1C(=O)N2CCC3(CC2)OCCC4=C3C(=O)n5 nc(nc5N4CC(=O)Nc6ccc(cc6Cl)C(F)(F)F)N7CC OCC7; c1cc(c(nc1)C(=O)N2CCC3(CC2)C4=C(CC O3)N(c5nc(nn5C4=O)N6CCOCC6)CC(=O)Nc7ccc( cc7Cl)C(F)(F)F)O; FC(F)(F)c1ccc(NC(=O)CN 2c3nc(nn3C(=O)C3=C2CCOC23CCN(CC2)C(=O)c2 ncccc2O)N2CCOCC2)c(Cl)c1 |
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(10'R)-1-(3-hydroxypyridine-2-carbonyl)-2'-(morpholin-4-yl)-9'-oxo-5',9'-dihydrospiro[piperidine-4,8'-pyrano[4,3-d][1,2,4]triazolo[1,5-a]pyrimidin]-4'(6'H)-yl]acetamide |
| 14795 | A1CEY | 1 | C32 H32 Cl F3 N8 O5 | InChI=1S/C32H32ClF3N8O5/c 1-18-16-31(6-9-41(10-7-31 )28(48)25-22(45)3-2-8-37- 25)24-26(18)43(17-23(46)3 8-21-5-4-19(15-20(21)33)3 2(34,35)36)30-39-29(40-44 (30)27(24)47)42-11-13-49- 14-12-42/h2-5,8,15,18,45H ,6-7,9-14,16-17H2,1H3,(H, 38,46)/t18-/m0/s1; GBTLXTBQPSCGMD-SFHVURJKSA-N |
CC1CC2(CCN(CC2)C(=O)c3c(cccn3)O)C4=C1N(c 5nc(nn5C4=O)N6CCOCC6)CC(=O)Nc7ccc(cc7Cl) C(F)(F)F; C[CH]1CC2(CCN(CC2)C(=O)c3ncccc 3O)C4=C1N(CC(=O)Nc5ccc(cc5Cl)C(F)(F)F)c6 nc(nn6C4=O)N7CCOCC7; FC(F)(F)c1ccc(NC(=O )CN2C=3C(C)CC4(CCN(CC4)C(=O)c4ncccc4O)C= 3C(=O)n3nc(nc32)N2CCOCC2)c(Cl)c1; C[C@H] 1CC2(CCN(CC2)C(=O)c3ncccc3O)C4=C1N(CC(=O )Nc5ccc(cc5Cl)C(F)(F)F)c6nc(nn6C4=O)N7CC OCC7; C[C@H]1CC2(CCN(CC2)C(=O)c3c(cccn3) O)C4=C1N(c5nc(nn5C4=O)N6CCOCC6)CC(=O)Nc7 ccc(cc7Cl)C(F)(F)F |
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(5S,9R)-1'-(3-hydroxypyridine-2-carbonyl)-5-methyl-2-(morpholin-4-yl)-8-oxo-5,8-dihydrospiro[cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidine-7,4'-piperidin]-4(6H)-yl]acetamide |
| 14796 | A1CEZ | 1 | C31 H31 Cl F3 N9 O5 | InChI=1S/C31H31ClF3N9O5/c 1-17-25(46)24(37-16-36-17 )27(48)41-8-6-30(7-9-41)5 -4-21-23(30)26(47)44-29(3 9-28(40-44)42-10-12-49-13 -11-42)43(21)15-22(45)38- 20-3-2-18(14-19(20)32)31( 33,34)35/h2-3,14,16,46H,4 -13,15H2,1H3,(H,38,45); LEDZBLSYHCZVSS-UHFFFAOYSA-N |
FC(F)(F)c1ccc(NC(=O)CN2C=3CCC4(CCN(CC4)C (=O)c4ncnc(C)c4O)C=3C(=O)n3nc(nc32)N2CCO CC2)c(Cl)c1; Cc1c(c(ncn1)C(=O)N2CCC3(CCC 4=C3C(=O)n5c(nc(n5)N6CCOCC6)N4CC(=O)Nc7c cc(cc7Cl)C(F)(F)F)CC2)O; Cc1ncnc(c1O)C(= O)N2CCC3(CC2)CCC4=C3C(=O)n5nc(nc5N4CC(=O )Nc6ccc(cc6Cl)C(F)(F)F)N7CCOCC7 |
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(9R)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-(morpholin-4-yl)-8-oxo-5,8-dihydrospiro[cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidine-7,4'-piperidin]-4(6H)-yl]acetamide |
| 14797 | A1CF0 CHEMBL2206401 |
1 | C10 H11 N3 | InChI=1S/C10H11N3/c1-2-4- 9(5-3-1)12-7-10-6-11-8-13 -10/h1-6,8,12H,7H2,(H,11, 13); AUZUSOIPPYQZQA-UHFFFAOYSA-N |
C(Nc1ccccc1)c2c[nH]cn2; c1ccc(cc1)NCc2c[ nH]cn2; c1ccccc1NCc1c[NH]cn1 |
N-[(1H-imidazol-4-yl)methyl]aniline |
| 14798 | A1CF1 | 1 | C28 H21 Cl N2 O5 | InChI=1S/C28H21ClN2O5/c29 -22-12-10-18(17-6-2-1-3-7 -17)14-19(22)16-35-24-9-5 -4-8-21(24)26(27(32)33)30 -20-11-13-25-23(15-20)31- 28(34)36-25/h1-15,26,30H, 16H2,(H,31,34)(H,32,33)/t 26-/m1/s1; KWPWSDGGBZEWFY-AREMUKBSSA-N |
Clc1ccc(cc1COc1ccccc1C(Nc1cc2NC(=O)Oc2cc 1)C(=O)O)c1ccccc1; OC(=O)[CH](Nc1ccc2OC( =O)Nc2c1)c3ccccc3OCc4cc(ccc4Cl)c5ccccc5; c1ccc(cc1)c2ccc(c(c2)COc3ccccc3C(C(=O)O )Nc4ccc5c(c4)NC(=O)O5)Cl; c1ccc(cc1)c2cc c(c(c2)COc3ccccc3[C@H](C(=O)O)Nc4ccc5c(c 4)NC(=O)O5)Cl; OC(=O)[C@H](Nc1ccc2OC(=O) Nc2c1)c3ccccc3OCc4cc(ccc4Cl)c5ccccc5 |
(2R)-{2-[(4-chloro[1,1'-biphenyl]-3-yl)methoxy]phenyl}[(2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)amino]acetic acid |
| 14799 | A1CF3 | 6 | C10 H14 N2 O7 | InChI=1S/C10H14N2O7/c1-4( 13)12-8-5(14)2-6(19-10(8) 18)9(17)11-3-7(15)16/h2,5 ,8,10,14,18H,3H2,1H3,(H,1 1,17)(H,12,13)(H,15,16)/t 5-,8-,10+/m0/s1; BYMVJFKYBLIJJJ-BUMCKTDNSA-N |
CC(=O)N[C@@H]1[C@H](O)OC(=C[C@@H]1O)C(=O )NCC(O)=O; CC(=O)N[C@H]1[C@H](C=C(O[C@H] 1O)C(=O)NCC(=O)O)O; CC(=O)NC1C(C=C(OC1O) C(=O)NCC(=O)O)O; CC(=O)N[CH]1[CH](O)OC(= C[CH]1O)C(=O)NCC(O)=O; OC1OC(=CC(O)C1NC( C)=O)C(=O)NCC(=O)O |
{[(2R,3S,4S)-3-acetamido-2,4-dihydroxy-3,4-dihydro-2H-pyran-6-carbonyl]amino}acetic acid (non-preferred name) |
| 14800 | A1CF4 | 2 | C10 H16 N2 O8 | InChI=1S/C10H16N2O8/c1-3( 13)12-5-6(16)7(17)8(20-10 (5)19)9(18)11-2-4(14)15/h 5-8,10,16-17,19H,2H2,1H3, (H,11,18)(H,12,13)(H,14,1 5)/t5-,6+,7-,8+,10+/m0/s1; WOQZAZNZFJLSNX-RZWYQDGFSA-N |
CC(=O)N[C@H]1[C@H]([C@@H]([C@@H](O[C@H]1 O)C(=O)NCC(=O)O)O)O; OC1OC(C(O)C(O)C1NC( C)=O)C(=O)NCC(=O)O; CC(=O)N[CH]1[CH](O)O [CH]([CH](O)[CH]1O)C(=O)NCC(O)=O; CC(=O) N[C@@H]1[C@H](O)O[C@H]([C@@H](O)[C@@H]1O )C(=O)NCC(O)=O; CC(=O)NC1C(C(C(OC1O)C(=O )NCC(=O)O)O)O |
{[(2R,3S,4R,5S,6R)-5-acetamido-3,4,6-trihydroxyoxane-2-carbonyl]amino}acetic acid (non-preferred name) |