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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 10001 |  83S CHEMBL5804511 |
4 | C19 H19 N O3 | InChI=1S/C19H19NO3/c1-12( 2)16-8-17(18(22)7-15(16)1 1-21)19(23)20-9-13-5-3-4- 6-14(13)10-20/h3-8,11-12, 22H,9-10H2,1-2H3; SVCSVCKMYMUSOV-UHFFFAOYSA-N |
CC(C)c1cc(c(O)cc1C=O)C(=O)N2Cc3ccccc3C2; CC(C)c1cc(c(cc1C=O)O)C(=O)N2Cc3ccccc3C2 ; C2c1c(cccc1)CN2C(c3cc(C(C)C)c(C=O)cc3O )=O |
5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylbenzaldehyde |
| 10002 |  83T CHEMBL3220926 ZINC000169324321 |
1 | C24 H31 N3 O3 | InChI=1S/C24H31N3O3/c1-15 (2)30-24(29)26-22-12-16(3 )27(17(4)28)23-11-10-20(1 3-21(22)23)19-8-6-18(7-9- 19)14-25-5/h6-11,13,15-16 ,22,25H,12,14H2,1-5H3,(H, 26,29)/t16-,22+/m0/s1; PXCIUCWFKRTXSJ-KSFYIVLOSA-N |
CNCc1ccc(cc1)c2ccc3N([CH](C)C[CH](NC(=O) OC(C)C)c3c2)C(C)=O; CNCc1ccc(cc1)c2ccc3N ([C@@H](C)C[C@@H](NC(=O)OC(C)C)c3c2)C(C) =O; CC1CC(c2cc(ccc2N1C(=O)C)c3ccc(cc3)CN C)NC(=O)OC(C)C; C[C@H]1C[C@H](c2cc(ccc2N 1C(=O)C)c3ccc(cc3)CNC)NC(=O)OC(C)C; O=C( OC(C)C)NC3c2c(ccc(c1ccc(cc1)CNC)c2)N(C(= O)C)C(C3)C |
propan-2-yl N-[(2S,4R)-1-ethanoyl-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate |
| 10003 |  83U CHEMBL335280 ZINC000001688627 |
4 | C12 H8 O S | InChI=1S/C12H8OS/c13-14-1 1-7-3-1-5-9(11)10-6-2-4-8 -12(10)14/h1-8H; NGDPCAMPVQYGCW-UHFFFAOYSA-N |
O=[S]1c2ccccc2c3ccccc13; c1ccc2c(c1)-c3c cccc3S2=O |
dibenzothiophene 5-oxide |
| 10004 |  83V |
0 | C12 H17 N O2 | InChI=1S/C12H17NO2/c13-11 (8-9-12(14)15)7-6-10-4-2- 1-3-5-10/h1-5,11H,6-9,13H 2,(H,14,15)/t11-/m0/s1; FXXGGVGRDTUZDT-NSHDSACASA-N |
c1ccc(cc1)CCC(CCC(=O)O)N; O=C(O)CCC(N)CC c1ccccc1; N[CH](CCC(O)=O)CCc1ccccc1; c1c cc(cc1)CC[C@@H](CCC(=O)O)N; N[C@H](CCC(O )=O)CCc1ccccc1 |
(4S)-4-amino-6-phenylhexanoic acid |
| 10005 |  83W |
2 | C25 H44 N4 O7 | InChI=1S/C25H44N4O7/c1-15 (35-24(2,3)4)19(28-23(34) 36-25(5,6)7)22(33)29-12-8 -9-18(29)21(32)27-17(14-3 0)13-16-10-11-26-20(16)31 /h15-19,30H,8-14H2,1-7H3, (H,26,31)(H,27,32)(H,28,3 4)/t15-,16+,17+,18+,19+/m 1/s1; FREYRXXGOYXVLM-BCYZHJNNSA-N |
C[CH](OC(C)(C)C)[CH](NC(=O)OC(C)(C)C)C(= O)N1CCC[CH]1C(=O)N[CH](CO)C[CH]2CCNC2=O; C[C@@H](OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C )C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)C[C@@H]2 CCNC2=O; C[C@H]([C@@H](C(=O)N1CCC[C@H]1C (=O)N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OC( C)(C)C)OC(C)(C)C; CC(C(C(=O)N1CCCC1C(=O) NC(CC2CCNC2=O)CO)NC(=O)OC(C)(C)C)OC(C)(C )C |
tert-butyl-N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-1-[(2S)-2-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate; tert-butyl-N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-1-[(2S)-2-[[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate |
| 10006 |  83X CHEMBL452477 ZINC000000157773 |
1 | C8 H8 O4 | InChI=1S/C8H8O4/c1-4(9)8- 6(11)2-5(10)3-7(8)12/h2-3 ,10-12H,1H3; XLEYFDVVXLMULC-UHFFFAOYSA-N |
CC(=O)c1c(O)cc(O)cc1O; CC(=O)c1c(cc(cc1O )O)O |
1-[2,4,6-tris(oxidanyl)phenyl]ethanone |
| 10007 |  83Y |
10 | C6 H12 O8 S | InChI=1S/C6H12O8S/c1-2-3( 7)5(14-15(10,11)12)4(8)6( 9)13-2/h2-9H,1H3,(H,10,11 ,12)/t2-,3-,4+,5+,6+/m0/s 1; PHTKRPBOKDCSPW-HGVZOGFYSA-N |
CC1C(C(C(C(O1)O)O)OS(=O)(=O)O)O; C1(OC(C (C(C1O)OS(=O)(=O)O)O)C)O; C[C@H]1[C@@H]( [C@H]([C@H]([C@@H](O1)O)O)OS(=O)(=O)O)O; C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[S](O) (=O)=O)[C@H]1O; C[CH]1O[CH](O)[CH](O)[CH ](O[S](O)(=O)=O)[CH]1O |
3-O-sulfo-alpha-L-rhamnopyranose; 6-deoxy-3-O-sulfo-alpha-L-mannopyranose; L-rhamnose-3-sulphate; 3-O-sulfo-alpha-L-rhamnose; 3-O-sulfo-L-rhamnose; 3-O-sulfo-rhamnose |
| 10008 |  83Z |
10 | C26 H34 Cl N O6 | InChI=1S/C26H34ClNO6/c1-1 5-7-6-8-23(33-4)22(31)13- 20(29)16(2)10-17(3)21(30) 14-25(32)28-19-11-18(9-15 )12-24(34-5)26(19)27/h6-8 ,10-12,16,20-21,23,29-30H ,9,13-14H2,1-5H3,(H,28,32 )/b8-6?,15-7+,17-10+/t16- ,20-,21-,23+/m0/s1; FDXIJEQRVYBNHT-SCFILQMVSA-N |
CO[CH]1C=CC=C(C)Cc2cc(NC(=O)C[CH](O)C(=C [CH](C)[CH](O)CC1=O)C)c(Cl)c(OC)c2; C[C@ H]1/C=C(/[C@H](CC(=O)Nc2cc(cc(c2Cl)OC)C/ C(=C/C=C/[C@H](C(=O)C[C@@H]1O)OC)/C)O)\C ; CC1C=C(C(CC(=O)Nc2cc(cc(c2Cl)OC)CC(=CC =CC(C(=O)CC1O)OC)C)O)C; CO[C@@H]1\C=C\C= C(/C)Cc2cc(NC(=O)C[C@H](O)\C(=C\[C@H](C) [C@@H](O)CC1=O)C)c(Cl)c(OC)c2 |
(5~{S},6~{E},8~{S},9~{S},12~{R},15~{E})-21-chloranyl-12,20-dimethoxy-6,8,16-trimethyl-5,9-bis(oxidanyl)-2-azabicyclo[16.3.1]docosa-1(21),6,15,18(22),19-pentaene-3,11-dione |
| 10009 |  840 CHEMBL1230599 ZINC000102338424 |
1 | C24 H25 N O8 | InChI=1S/C24H25NO8/c1-20( 7-6-14(28)25-15-12(26)4-3 -11(16(15)29)17(30)31)13( 27)5-8-22-9-23-10-24(23,1 8(20)22)33-21(23,2)19(22) 32/h3-5,8,18-19,26,29,32H ,6-7,9-10H2,1-2H3,(H,25,2 8)(H,30,31)/t18-,19+,20-, 21+,22-,23+,24-/m1/s1; TUHIUIGYYSZKCN-ACYPNERUSA-N |
CC1(C2C3(CC45C2(C4)OC5(C3O)C)C=CC1=O)CCC (=O)Nc6c(ccc(c6O)C(=O)O)O; C[C@]1(CCC(=O )Nc2c(O)ccc(C(O)=O)c2O)[C@@H]3[C@]4(C[C@ @]56C[C@@]35O[C@@]6(C)[C@@H]4O)C=CC1=O; C[C@@]1([C@H]2[C@@]34C[C@]35CC2(C=CC1=O) [C@H]([C@@]5(O4)C)O)CCC(=O)Nc6c(ccc(c6O) C(=O)O)O; O=C(O)c1c(O)c(c(O)cc1)NC(=O)CC C5(C(=O)C=CC43CC26C(OC2(C3O)C)(C45)C6)C; C[C]1(CCC(=O)Nc2c(O)ccc(C(O)=O)c2O)[CH] 3[C]4(C[C]56C[C]35O[C]6(C)[CH]4O)C=CC1=O |
Platensimycin A1; 2,4-dihydroxy-3-({3-[(1aR,2R,3R,3aS,7S,7aS,7bR)-3-hydroxy-2,7-dimethyl-6-oxo-2,3,7,7a-tetrahydro-6H-2,7b-epoxy-1a,3a-me thanocyclopropa[a]naphthalen-7(1H)-yl]propanoyl}amino)benzoic acid |
| 10010 |  841 ZINC000263620406 |
2 | C16 H24 N4 O | InChI=1S/C16H24N4O/c21-16 (20-9-3-4-10-20)18-13-14- 6-11-19(12-7-14)15-5-1-2- 8-17-15/h1-2,5,8,14H,3-4, 6-7,9-13H2,(H,18,21); FCULEXINIXPVIT-UHFFFAOYSA-N |
O=C(NCC1CCN(CC1)c2ccccn2)N3CCCC3; c1ccnc (c1)N2CCC(CC2)CNC(=O)N3CCCC3 |
~{N}-[(1-pyridin-2-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboxamide |
| 10011 |  842 CHEMBL572081 ZINC000045286908 |
4 | C27 H32 F2 N4 O2 | InChI=1S/C27H32F2N4O2/c1- 19(34)32-25(15-20-13-22(2 8)17-23(29)14-20)26(35)18 -30-27(9-3-2-4-10-27)21-7 -5-8-24(16-21)33-12-6-11- 31-33/h5-8,11-14,16-17,25 -26,30,35H,2-4,9-10,15,18 H2,1H3,(H,32,34)/t25-,26+ /m0/s1; QXNFPOMRKODYSK-IZZNHLLZSA-N |
CC(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H](CNC 2(CCCCC2)c3cccc(c3)n4cccn4)O; CC(=O)N[C@ @H](Cc1cc(F)cc(F)c1)[C@H](O)CNC2(CCCCC2) c3cccc(c3)n4cccn4; Fc1cc(cc(F)c1)CC(NC(= O)C)C(O)CNC4(c2cccc(c2)n3nccc3)CCCCC4; C C(=O)NC(Cc1cc(cc(c1)F)F)C(CNC2(CCCCC2)c3 cccc(c3)n4cccn4)O; CC(=O)N[CH](Cc1cc(F)c c(F)c1)[CH](O)CNC2(CCCCC2)c3cccc(c3)n4cc cn4 |
N-[(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-({1-[3-(1H-pyrazol-1-yl)phenyl]cyclohexyl}amino)propyl]acetamide |
| 10012 |  843 CHEMBL25826 DB04495 ZINC000003979522 |
1 | C30 H34 N3 O7 P | InChI=1S/C30H34N3O7P/c1-2 1(34)31-28(19-22-12-16-26 (17-13-22)40-41(37,38)39) 29(35)32-27-9-5-6-18-33(3 0(27)36)20-23-10-14-25(15 -11-23)24-7-3-2-4-8-24/h2 -4,7-8,10-17,27-28H,5-6,9 ,18-20H2,1H3,(H,31,34)(H, 32,35)(H2,37,38,39)/t27-, 28-/m0/s1; GGPXNASQNUOIPB-NSOVKSMOSA-N |
CC(=O)N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C( =O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O ; CC(=O)N[C@@H](Cc1ccc(cc1)OP(=O)(O)O)C( =O)N[C@H]2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4 ; CC(=O)N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C( =O)N[CH]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O; CC(=O)NC(Cc1ccc(cc1)OP(=O)(O)O)C(=O)NC2 CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4; O=P(O)(O )Oc1ccc(cc1)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc 3ccc(c2ccccc2)cc3)CCCC4 |
N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-YL]-O-PHOSPHONOTYROSINAMIDE; RU81843 |
| 10013 |  844 CHEMBL3341787 ZINC000095921309 |
4 | C24 H27 N3 O3 | InChI=1S/C24H27N3O3/c1-28 -22-13-18(14-23(29-2)24(2 2)30-3)20-12-19(15-26-16- 20)17-4-6-21(7-5-17)27-10 -8-25-9-11-27/h4-7,12-16, 25H,8-11H2,1-3H3; WFZZPLAPENBNIY-UHFFFAOYSA-N |
COc1cc(cc(OC)c1OC)c2cncc(c2)c3ccc(cc3)N4 CCNCC4; COc1cc(cc(c1OC)OC)c2cc(cnc2)c3cc c(cc3)N4CCNCC4; O(c1cc(cc(OC)c1OC)c2cc(c nc2)c3ccc(cc3)N4CCNCC4)C |
1-{4-[5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl}piperazine |
| 10014 |  845 ZINC000098208589 |
4 | C24 H22 F3 N7 O2 | InChI=1S/C24H22F3N7O2/c1- 13(28)21(35)30-12-14-4-2- 5-15(10-14)34-19(11-20(33 -34)24(25,26)27)23-32-31- 22(36-23)17-6-3-7-18-16(1 7)8-9-29-18/h2-11,13,29,3 2-33H,12,28H2,1H3,(H,30,3 5)/b23-19-/t13-/m0/s1; AIYASLHMGKXCHQ-NTBIESDESA-N |
C[C@@H](C(=O)NCc1cccc(c1)N2C(=C3NN=C(O3) c4cccc5c4cc[nH]5)C=C(N2)C(F)(F)F)N; C[C@ H](N)C(=O)NCc1cccc(c1)N\2NC(=CC\2=C3\NN= C(O3)c4cccc5[nH]ccc45)C(F)(F)F; CC(C(=O) NCc1cccc(c1)N2C(=C3NN=C(O3)c4cccc5c4cc[n H]5)C=C(N2)C(F)(F)F)N; C[CH](N)C(=O)NCc1 cccc(c1)N2NC(=CC2=C3NN=C(O3)c4cccc5[nH]c cc45)C(F)(F)F |
N-(3-{5-[5-(1H-INDOL-4-YL)-1,3,4-OXADIAZOL-2-YL]-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL}BENZYL)-L-ALANINAMIDE |
| 10015 |  846 CHEMBL301213 DB04609 ZINC000003833859 |
2 | C34 H36 N4 O4 S | InChI=1S/C34H36N4O4S/c39- 30-28(19-23-8-3-1-4-9-23) 37(21-25-14-15-25)34(42)3 8(29(31(30)40)20-24-10-5- 2-6-11-24)22-26-12-7-13-2 7(18-26)32(41)36-33-35-16 -17-43-33/h1-13,16-18,25, 28-31,39-40H,14-15,19-22H 2,(H,35,36,41)/t28-,29-,3 0+,31+/m1/s1; HFLCERPZYCWLSZ-VKONIRKNSA-N |
O[CH]1[CH](O)[CH](Cc2ccccc2)N(Cc3cccc(c3 )C(=O)Nc4sccn4)C(=O)N(CC5CC5)[CH]1Cc6ccc cc6; c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H ](N(C(=O)N2Cc3cccc(c3)C(=O)Nc4nccs4)CC5C C5)Cc6ccccc6)O)O; O=C(c1cccc(c1)CN4C(=O) N(CC2CC2)C(Cc3ccccc3)C(O)C(O)C4Cc5ccccc5 )Nc6nccs6; c1ccc(cc1)CC2C(C(C(N(C(=O)N2C c3cccc(c3)C(=O)Nc4nccs4)CC5CC5)Cc6ccccc6 )O)O; O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2) N(Cc3cccc(c3)C(=O)Nc4sccn4)C(=O)N(CC5CC5 )[C@@H]1Cc6ccccc6 |
[4R--(1ALPHA,5ALPHA,7BETA)]-3-[(CYCLOPROPHYLMETHYL)HEXAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPIN] METHYL-2-THIAZOLYLBENZAMIDE; INHIBITOR Q8467 OF DUPONT MERCK |
| 10016 |  847 DB02063 |
5 | C18 H13 Br N4 O5 | InChI=1S/C18H15BrN4O5/c19 -11-4-8(9(18(27)28)6-14(2 4)25)3-10(15(11)26)17-22- 12-2-1-7(16(20)21)5-13(12 )23-17/h1-5,9,26H,6H2,(H3 ,20,21)(H,22,23)(H,24,25) (H,27,28)/p-2/t9-/m1/s1; SJMNJNRKVVVGRB-SECBINFHSA-L |
c1cc2c(cc1C(=[NH2+])N)nc([nH]2)c3cc(cc(c 3[O-])Br)[C@@H](CC(=O)[O-])C(=O)[O-]; NC (=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(cc(Br)c3 [O-])[CH](CC([O-])=O)C([O-])=O; NC(=[NH2 +])c1ccc2[nH]c(nc2c1)c3cc(cc(Br)c3[O-])[ C@@H](CC([O-])=O)C([O-])=O; c1cc2c(cc1C( =[NH2+])N)nc([nH]2)c3cc(cc(c3[O-])Br)C(C C(=O)[O-])C(=O)[O-]; [O-]C(=O)CC(C([O-]) =O)c3cc(c2nc1cc(ccc1n2)\C(=[NH2+])N)c([O -])c(Br)c3 |
2-(3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-5-BROMO-4-OXIDOPHENYL)SUCCINATE; CRA_16847 |
| 10017 |  848 CHEMBL566838 ZINC000012375623 |
1 | C12 H12 N2 O | InChI=1S/C12H12N2O/c13-11 -5-1-2-6-12(11)15-9-10-4- 3-7-14-8-10/h1-8H,9,13H2; NISBBHHUQZRGQA-UHFFFAOYSA-N |
c1ccc(c(c1)N)OCc2cccnc2; O(c1ccccc1N)Cc2 cccnc2; Nc1ccccc1OCc2cccnc2 |
2-(pyridin-3-ylmethoxy)aniline |
| 10018 |  849 CHEMBL1614812 ZINC000064746439 |
4 | C23 H28 F N3 O | InChI=1S/C23H28FN3O/c1-25 -11-14-27-12-9-16(10-13-2 7)17-7-8-20-19(15-17)22(2 4)23(26-20)18-5-3-4-6-21( 18)28-2/h3-8,15-16,25-26H ,9-14H2,1-2H3; SPSRJAZORUFUOI-UHFFFAOYSA-N |
CNCCN1CCC(CC1)c2ccc3c(c2)c(c([nH]3)c4ccc cc4OC)F; CNCCN1CCC(CC1)c2ccc3[nH]c(c(F)c 3c2)c4ccccc4OC |
2-{4-[3-FLUORO-2-(2-METHOXYPHENYL)-1H-INDOL-5-YL] PIPERIDIN-1-YL}-N-METHYLETHANAMINE |
| 10019 |  84A |
1 | C18 H8 Fe N4 O2 S | InChI=1S/C13H7N4O2S.C5H.F e/c14-20(18,19)12-7-5-11( 6-8-12)17-13(9-15-16-17)1 0-3-1-2-4-10;1-2-4-5-3-1; /h5-9H,(H2,14,18,19);1H;; WWIHYUIYNLRDPX-UHFFFAOYSA-N |
[Fe]|1|2|3|4|5|6|7|8(|[CH]9[C]|1=[C]|2[C ]|3=[C]|49)|[C]%10=[C]|5[C]|6([C]|7=[C]| 8%10)c%11cnnn%11c%12ccc(cc%12)[S](N)(=O) =O; O=S(=O)(c1ccc(cc1)n2nncc2C3%11C%13=C %12C5=C34)N; c1cc(ccc1n2c(cnn2)C34C5=C6[ Fe]5378912(C6=C74)C3C8=C9C1=C23)S(=O)(=O )N |
p-(5-ferrocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide |
| 10020 |  84C |
2 | C25 H42 N4 O6 | InChI=1S/C25H42N4O6/c1-14 (2)19(28-24(34)35-25(3,4) 5)23(33)29-12-16-7-6-8-18 (16)20(29)22(32)27-17(13- 30)11-15-9-10-26-21(15)31 /h14-20,30H,6-13H2,1-5H3, (H,26,31)(H,27,32)(H,28,3 4)/t15-,16-,17-,18-,19-,2 0-/m0/s1; MFQBHMWPFDDNFU-RABCQHRBSA-N |
CC(C)[C@@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@ H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)CO)NC(=O )OC(C)(C)C; CC(C)[CH](NC(=O)OC(C)(C)C)C( =O)N1C[CH]2CCC[CH]2[CH]1C(=O)N[CH](CO)C[ CH]3CCNC3=O; CC(C)C(C(=O)N1CC2CCCC2C1C(= O)NC(CC3CCNC3=O)CO)NC(=O)OC(C)(C)C; CC(C )[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H]2CC C[C@@H]2[C@H]1C(=O)N[C@H](CO)C[C@@H]3CCN C3=O |
tert-butyl-N-[(2S)-1-[(3S,3aS,6aR)-3-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate; tert-butyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate |
| 10021 |  84D CHEMBL560976 DB13270 ZINC000008214383 |
5 | C18 H37 N5 O8 | InChI=1S/C18H37N5O8/c19-4 -6-1-2-7(20)17(28-6)30-15 -8(21)3-9(22)16(14(15)27) 31-18-13(26)11(23)12(25)1 0(5-24)29-18/h6-18,24-27H ,1-5,19-23H2/t6-,7+,8-,9+ ,10+,11-,12+,13+,14-,15+, 16-,17+,18+/m0/s1; JJCQSGDBDPYCEO-XVZSLQNASA-N |
NC[C@@H]1CC[C@@H](N)[C@H](O1)O[C@@H]2[C@ @H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[ C@@H](O)[C@H](N)[C@H]3O)[C@H]2O; C1CC(C( OC1CN)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)N )O)N)N)N; NC[CH]1CC[CH](N)[CH](O1)O[CH]2 [CH](N)C[CH](N)[CH](O[CH]3O[CH](CO)[CH]( O)[CH](N)[CH]3O)[CH]2O; C1C[C@H]([C@H](O [C@@H]1CN)O[C@@H]2[C@H](C[C@H]([C@@H]([C @H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H]( O3)CO)O)N)O)N)N)N; C3C(N)C(OC2C(N)CC(C(O C1OC(C(O)C(C1O)N)CO)C2O)N)OC(C3)CN |
Dibekacin; (1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside |
| 10022 |  84E |
0 | C11 H14 F3 N2 O8 P S | InChI=1S/C11H14F3N2O8PS/c 1-5-3-16(9(19)15-8(5)18)7 -2-6(17)10(24-7,26-11(12, 13)14)4-23-25(20,21)22/h3 ,6-7,17H,2,4H2,1H3,(H,15, 18,19)(H2,20,21,22)/t6-,7 +,10-/m0/s1; JESWWYATFFIOBE-PJKMHFRUSA-N |
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@](O2) (COP(=O)(O)O)SC(F)(F)F)O; CC1=CN([CH]2C[ CH](O)[C](CO[P](O)(O)=O)(O2)SC(F)(F)F)C( =O)NC1=O; CC1=CN(C(=O)NC1=O)C2CC(C(O2)(C OP(=O)(O)O)SC(F)(F)F)O; CC1=CN([C@H]2C[C @H](O)[C@@](CO[P](O)(O)=O)(O2)SC(F)(F)F) C(=O)NC1=O |
[(2S,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-2-(trifluoromethylsulfanyl)oxolan-2-yl]methyl dihydrogen phosphate |
| 10023 |  84F CHEMBL4285846 ZINC000066251500 |
4 | C20 H23 N O6 | InChI=1S/C20H23NO6/c1-11- 18(12-6-7-15(24-2)14(22)8 -12)21(20(11)23)13-9-16(2 5-3)19(27-5)17(10-13)26-4 /h6-11,18,22H,1-5H3/t11-, 18+/m0/s1; KLFAJLHIJQPMNJ-BBATYDOGSA-N |
C[C@H]1[C@@H](N(C1=O)c2cc(c(c(c2)OC)OC)O C)c3ccc(c(c3)O)OC; COc1ccc(cc1O)[CH]2[CH ](C)C(=O)N2c3cc(OC)c(OC)c(OC)c3; COc1ccc (cc1O)[C@H]2[C@H](C)C(=O)N2c3cc(OC)c(OC) c(OC)c3; CC1C(N(C1=O)c2cc(c(c(c2)OC)OC)O C)c3ccc(c(c3)O)OC |
(3S,4R)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one |
| 10024 |  84G CHEMBL426926 DB06696 ZINC000009575047 |
5 | C22 H44 N6 O10 | InChI=1S/C22H44N6O10/c23- 4-3-12(30)20(34)28-11-5-1 0(26)18(37-21-9(25)2-1-8( 6-24)35-21)17(33)19(11)38 -22-16(32)14(27)15(31)13( 7-29)36-22/h8-19,21-22,29 -33H,1-7,23-27H2,(H,28,34 )/t8-,9+,10-,11+,12-,13+, 14-,15+,16+,17-,18+,19-,2 1+,22+/m0/s1; MKKYBZZTJQGVCD-XTCKQBCOSA-N |
C1CC(C(OC1CN)OC2C(CC(C(C2O)OC3C(C(C(C(O3 )CO)O)N)O)NC(=O)C(CCN)O)N)N; C1C[C@H]([C @H](O[C@@H]1CN)O[C@@H]2[C@H](C[C@H]([C@@ H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([ C@H](O3)CO)O)N)O)NC(=O)[C@H](CCN)O)N)N; C(CN)C(C(=O)NC3C(OC1OC(C(C(C1O)N)O)CO)C( O)C(OC2OC(CCC2N)CN)C(C3)N)O; NCC[C@H](O) C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@ H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]3O[C @H](CO)[C@@H](O)[C@H](N)[C@H]3O; NCC[CH] (O)C(=O)N[CH]1C[CH](N)[CH](O[CH]2O[CH](C N)CC[CH]2N)[CH](O)[CH]1O[CH]3O[CH](CO)[C H](O)[CH](N)[CH]3O |
Arbekacin; (2S)-4-amino-N-{(1R,2S,3S,4R,5S)-5-amino-2-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide |
| 10025 |  84H |
0 | C18 H17 N O2 | InChI=1S/C18H17NO2/c1-21- 17-12-18(20)19-16(17)11-1 3-7-9-15(10-8-13)14-5-3-2 -4-6-14/h2-10,12,16H,11H2 ,1H3,(H,19,20)/t16-/m0/s1; OKOKOZKDCPHCCP-INIZCTEOSA-N |
COC1=CC(=O)N[C@H]1Cc2ccc(cc2)c3ccccc3; O =C1C=C(OC)C(Cc2ccc(cc2)c2ccccc2)N1; COC1 =CC(=O)NC1Cc2ccc(cc2)c3ccccc3; COC1=CC(= O)N[CH]1Cc2ccc(cc2)c3ccccc3 |
(5S)-5-[([1,1'-biphenyl]-4-yl)methyl]-4-methoxy-1,5-dihydro-2H-pyrrol-2-one |
| 10026 |  84I |
4 | C16 H16 Cl N O4 S2 | InChI=1S/C16H16ClNO4S2/c1 -22-16(19)12-9-15(24(18,2 0)21)14(10-13(12)17)23-8- 7-11-5-3-2-4-6-11/h2-6,9- 10H,7-8H2,1H3,(H2,18,20,2 1); KICJCRSMGGMWMV-UHFFFAOYSA-N |
COC(=O)c1cc(c(cc1Cl)SCCc2ccccc2)S(=O)(=O )N; COC(=O)c1cc(c(SCCc2ccccc2)cc1Cl)[S]( N)(=O)=O |
methyl 2-chloranyl-4-(2-phenylethylsulfanyl)-5-sulfamoyl-benzoate |
| 10027 |  84J ZINC000013829431 |
1 | C17 H17 Br N3 O5 P | InChI=1S/C17H17BrN3O5P/c1 -9(10-5-7-11(18)8-6-10)19 -17(27(24,25)26)12-3-2-4- 13-14(12)21-16(23)15(22)2 0-13/h2-9,17,19H,1H3,(H,2 0,22)(H,21,23)(H2,24,25,2 6)/t9-,17+/m0/s1; XXZGNAZRWCBSBK-HUTHGQBESA-N |
C[C@H](N[C@@H](c1cccc2nc(O)c(O)nc12)[P]( O)(O)=O)c3ccc(Br)cc3; C[C@@H](c1ccc(cc1) Br)N[C@@H](c2cccc3c2nc(c(n3)O)O)P(=O)(O) O; C[CH](N[CH](c1cccc2nc(O)c(O)nc12)[P]( O)(O)=O)c3ccc(Br)cc3; C(c1ccc(Br)cc1)(C) NC(c2cccc3c2nc(c(n3)O)O)P(=O)(O)O; CC(c1 ccc(cc1)Br)NC(c2cccc3c2nc(c(n3)O)O)P(=O) (O)O |
[(R)-{[(1S)-1-(4-bromophenyl)ethyl]amino}(2,3-dihydroxyquinoxalin-5-yl)methyl]phosphonic acid |
| 10028 |  84K CHEMBL290429 DB01535 ZINC000004215196 |
4 | C24 H30 N2 O3 | InChI=1S/C24H30N2O3/c1-3- 22(27)26(21-12-8-5-9-13-2 1)24(23(28)29-2)15-18-25( 19-16-24)17-14-20-10-6-4- 7-11-20/h4-13H,3,14-19H2, 1-2H3; YDSDEBIZUNNPOB-UHFFFAOYSA-N |
O=C(OC)C1(CCN(CCc2ccccc2)CC1)N(c1ccccc1) C(=O)CC; CCC(=O)N(c1ccccc1)C2(CCN(CCc3cc ccc3)CC2)C(=O)OC; CCC(=O)N(c1ccccc1)C2(C CN(CC2)CCc3ccccc3)C(=O)OC |
Carfentanil; methyl 1-(2-phenylethyl)-4-(N-phenylpropanamido)piperidine-4-carboxylate |
| 10029 |  84M |
1 | C16 H13 N7 O S | InChI=1S/C16H13N7OS/c24-1 5(10-4-5-10)18-11-9-23-12 (17-11)6-7-14(21-23)25-16 -20-19-13-3-1-2-8-22(13)1 6/h1-3,6-10H,4-5H2,(H,18, 24); ALNWINGRKKGNMD-UHFFFAOYSA-N |
c1ccn2c(c1)nnc2Sc3ccc4nc(cn4n3)NC(=O)C5C C5; O=C(Nc1cn2nc(Sc3nnc4ccccn34)ccc2n1)C 5CC5; c15n(c(nn1)Sc4ccc2n(cc(n2)NC(=O)C3 CC3)n4)cccc5 |
N-{6-[([1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]imidazo[1,2-b]pyridazin-2-yl}cyclopropanecarboxamide |
| 10030 |  84N |
0 | C14 H14 N2 O2 | InChI=1S/C14H14N2O2/c1-18 -13-7-14(17)16-12(13)6-9- 8-15-11-5-3-2-4-10(9)11/h 2-5,7-8,12,15H,6H2,1H3,(H ,16,17)/t12-/m0/s1; FDYXNJYFJLRJDR-LBPRGKRZSA-N |
COC1=CC(=O)N[CH]1Cc2c[nH]c3ccccc23; COC1 =CC(=O)N[C@H]1Cc2c[nH]c3ccccc23; COC1=CC (=O)NC1Cc2c[nH]c3c2cccc3; COC1=CC(=O)N[C @H]1Cc2c[nH]c3c2cccc3; O=C1C=C(OC)C(Cc2c [NH]c3ccccc23)N1 |
(5S)-5-[(1H-indol-3-yl)methyl]-4-methoxy-1,5-dihydro-2H-pyrrol-2-one |
| 10031 |  84O |
4 | C14 H18 Cl N O4 S2 | InChI=1S/C14H18ClNO4S2/c1 -20-14(17)10-7-13(22(16,1 8)19)11(15)8-12(10)21-9-5 -3-2-4-6-9/h7-9H,2-6H2,1H 3,(H2,16,18,19); PURDMVQHUYFOQM-UHFFFAOYSA-N |
COC(=O)c1cc(c(cc1SC2CCCCC2)Cl)S(=O)(=O)N ; COC(=O)c1cc(c(Cl)cc1SC2CCCCC2)[S](N)(= O)=O |
methyl 4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-benzoate |
| 10032 |  84P |
1 | C21 H19 N9 O | InChI=1S/C21H19N9O/c1-28- 10-15(9-22-28)14-4-6-17-1 8(8-14)29(27-25-17)11-16- 5-7-20-23-19(12-30(20)26- 16)24-21(31)13-2-3-13/h4- 10,12-13H,2-3,11H2,1H3,(H ,24,31); HQYWUQYKIZIEDW-UHFFFAOYSA-N |
Cn1cc(cn1)c2ccc3nnn(Cc4ccc5nc(NC(=O)C6CC 6)cn5n4)c3c2; Cn1cc(cn1)c2ccc3c(c2)n(nn3 )Cc4ccc5nc(cn5n4)NC(=O)C6CC6; c1c(cn(C)n 1)c6cc5n(Cc4ccc2n(cc(n2)NC(=O)C3CC3)n4)n nc5cc6 |
N-(6-{[6-(1-methyl-1H-pyrazol-4-yl)-1H-benzotriazol-1-yl]methyl}imidazo[1,2-b]pyridazin-2-yl)cyclopropanecarboxamide |
| 10033 |  84Q |
4 | C34 H68 N O8 P | InChI=1S/C34H68NO8P/c1-30 (2)23-19-15-11-7-5-9-13-1 7-21-25-32(36)40-29-34(43 -44(38,39)41-28-27-35)42- 33(37)26-22-18-14-10-6-8- 12-16-20-24-31(3)4/h30-31 ,34H,5-29,35H2,1-4H3,(H,3 8,39)/t34-/m0/s1; TWGQVFCVUIINRS-UMSFTDKQSA-N |
CC(C)CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC CCCCCCCC(C)C)O[P](O)(=O)OCCN; CC(C)CCCCC CCCCCCC(=O)OC[CH](OC(=O)CCCCCCCCCCCC(C)C )O[P](O)(=O)OCCN; CC(C)CCCCCCCCCCCC(=O)O C[C@@H](OC(=O)CCCCCCCCCCCC(C)C)OP(=O)(O) OCCN; CC(C)CCCCCCCCCCCC(=O)OCC(OC(=O)CCC CCCCCCCCC(C)C)OP(=O)(O)OCCN |
[(2S)-2-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-(13-methyltetradecanoyloxy)ethyl] 13-methyltetradecanoate; 1,2-dimyristoyl-sn-glycero-3-phosphoethanolamine |
| 10034 |  84R |
1 | C16 H16 N4 O2 S | InChI=1S/C16H16N4O2S/c17- 11-7-10(8-12(21)9-11)15-1 8-13-1-6-23-14(13)16(19-1 5)20-2-4-22-5-3-20/h1,6-9 ,21H,2-5,17H2; GTKGIORNQYOWBR-UHFFFAOYSA-N |
c1csc2c1nc(nc2N3CCOCC3)c4cc(cc(c4)O)N; N c1cc(O)cc(c1)c2nc3ccsc3c(n2)N4CCOCC4 |
3-azanyl-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol |
| 10035 |  84S |
1 | C21 H17 F2 N9 O | InChI=1S/C21H17F2N9O/c1-3 0-9-14(8-24-30)13-4-6-18- 27-28-20(31(18)10-13)21(2 2,23)15-5-7-17-25-16(11-3 2(17)29-15)26-19(33)12-2- 3-12/h4-12H,2-3H2,1H3,(H, 26,33); RLLSEIXUTRQGNA-UHFFFAOYSA-N |
Cn1cc(cn1)c2ccc3nnc(n3c2)C(c4ccc5nc(cn5n 4)NC(=O)C6CC6)(F)F; c1(cnn(C)c1)c6cn5c(n nc5C(c4ccc2n(cc(n2)NC(=O)C3CC3)n4)(F)F)c c6; Cn1cc(cn1)c2ccc3nnc(n3c2)C(F)(F)c4cc c5nc(NC(=O)C6CC6)cn5n4 |
N-(6-{difluoro[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}imidazo[1,2-b]pyridazin-2-yl)cyclopropanecarboxamide |
| 10036 |  84T ZINC000098208590 |
2 | C16 H25 N6 O8 P | InChI=1S/C16H25N6O8P/c1-7 (2)11(24)12(25)15(26)21-3 1(27,28)29-4-8-3-9(23)16( 30-8)22-6-20-10-13(17)18- 5-19-14(10)22/h5-9,11-12, 16,23-25H,3-4H2,1-2H3,(H2 ,17,18,19)(H2,21,26,27,28 )/t8-,9-,11+,12-,16+/m0/s 1; KHSKVNAFZAVNFC-UVIICUSPSA-N |
CC(C)[C@H]([C@@H](C(=O)NP(=O)(O)OC[C@@H] 1C[C@@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O; CC(C)[C@@H](O)[C@H](O)C(=O)N[P](O)(=O)O C[C@@H]1C[C@H](O)[C@@H](O1)n2cnc3c(N)ncn c23; CC(C)C(C(C(=O)NP(=O)(O)OCC1CC(C(O1) n2cnc3c2ncnc3N)O)O)O; CC(C)[CH](O)[CH](O )C(=O)N[P](O)(=O)OC[CH]1C[CH](O)[CH](O1) n2cnc3c(N)ncnc23; O=C(NP(=O)(O)OCC3OC(n2 cnc1c(ncnc12)N)C(O)C3)C(O)C(O)C(C)C |
[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl]methoxy-N-[(2S,3R)-4-methyl-2,3-bis(oxidanyl)pentanoyl]phosphonamidic acid |
| 10037 |  84U |
1 | C23 H21 F N4 O2 S | InChI=1S/C23H21FN4O2S/c24 -17-3-1-15(2-4-17)14-25-1 8-11-16(12-19(29)13-18)22 -26-20-5-10-31-21(20)23(2 7-22)28-6-8-30-9-7-28/h1- 5,10-13,25,29H,6-9,14H2; JKIPVCWQBMEVLI-UHFFFAOYSA-N |
c1cc(ccc1CNc2cc(cc(c2)O)c3nc4ccsc4c(n3)N 5CCOCC5)F; Oc1cc(NCc2ccc(F)cc2)cc(c1)c3n c4ccsc4c(n3)N5CCOCC5 |
3-[(4-fluorophenyl)methylamino]-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol |
| 10038 |  84W |
1 | C13 H14 N5 O | InChI=1S/C13H13N5O/c1-18- 7-9(6-15-18)8-2-3-10-11(4 -8)12(5-14)16-17-13(10)19 /h2-4,6-7H,5,14H2,1H3,(H, 17,19)/p+1; HUDGQDMMFLDCAM-UHFFFAOYSA-O |
Cn1cc(cn1)c2ccc3c(c2)C(=NNC3=O)C[NH3+]; Cn1cc(cn1)c2ccc3C(=O)NN=C(C[NH3+])c3c2; Cn1cc(cn1)c1ccc2C(=O)NN=C(C[NH3+])c2c1 |
[7-(1-methyl-1H-pyrazol-4-yl)-4-oxo-3,4-dihydrophthalazin-1-yl]methanaminium |
| 10039 |  84X |
1 | C23 H22 N4 O3 | InChI=1S/C23H22N4O3/c28-1 9-13-17(12-18(14-19)24-15 -16-4-2-1-3-5-16)22-25-20 -6-9-30-21(20)23(26-22)27 -7-10-29-11-8-27/h1-6,9,1 2-14,24,28H,7-8,10-11,15H 2; NOLJEVWXVAGNIQ-UHFFFAOYSA-N |
c1ccc(cc1)CNc2cc(cc(c2)O)c3nc4ccoc4c(n3) N5CCOCC5; Oc1cc(NCc2ccccc2)cc(c1)c3nc4cc oc4c(n3)N5CCOCC5 |
3-(4-morpholin-4-ylfuro[3,2-d]pyrimidin-2-yl)-5-[(phenylmethyl)amino]phenol |
| 10040 |  84Z |
7 | C14 H12 Cl N O6 S2 | InChI=1S/C14H12ClNO6S2/c1 -22-14(17)10-7-13(24(16,2 0)21)11(15)8-12(10)23(18, 19)9-5-3-2-4-6-9/h2-8H,1H 3,(H2,16,20,21); IGXGTYUIRLTUTM-UHFFFAOYSA-N |
COC(=O)c1cc(c(cc1S(=O)(=O)c2ccccc2)Cl)S( =O)(=O)N; COC(=O)c1cc(c(Cl)cc1[S](=O)(=O )c2ccccc2)[S](N)(=O)=O |
methyl 4-chloranyl-2-(phenylsulfonyl)-5-sulfamoyl-benzoate |
| 10041 |  851 CHEMBL1093339 ZINC000049114192 |
2 | C29 H36 N4 O2 S | InChI=1S/C29H36N4O2S/c1-1 9(30-2)27(34)31-25(21-13- 7-4-8-14-21)29(35)33-18-1 0-16-23(33)28-32-26-22(15 -9-17-24(26)36-28)20-11-5 -3-6-12-20/h3,5-6,9,11-12 ,15,17,19,21,23,25,30H,4, 7-8,10,13-14,16,18H2,1-2H 3,(H,31,34)/t19-,23-,25-/ m0/s1; ZMBDQSBUBMMIRB-QXWFJRNPSA-N |
C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC [C@H]2c3nc4c(cccc4s3)c5ccccc5)NC; CN[CH] (C)C(=O)N[CH](C1CCCCC1)C(=O)N2CCC[CH]2c3 sc4cccc(c5ccccc5)c4n3; CN[C@@H](C)C(=O)N [C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2c3sc4ccc c(c5ccccc5)c4n3; O=C(NC(C(=O)N4CCCC4c1nc 2c(cccc2s1)c3ccccc3)C5CCCCC5)C(NC)C; CC( C(=O)NC(C1CCCCC1)C(=O)N2CCCC2c3nc4c(cccc 4s3)c5ccccc5)NC |
N-{(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl}-N~2~-methyl-L-alaninamide |
| 10042 |  852 CHEMBL421518 ZINC000003979523 |
1 | C34 H35 N3 O9 | InChI=1S/C34H35N3O9/c1-20 (38)35-28(18-22-12-15-25( 26(17-22)32(41)42)29(33(4 3)44)34(45)46)30(39)36-27 -9-5-6-16-37(31(27)40)19- 21-10-13-24(14-11-21)23-7 -3-2-4-8-23/h2-4,7-8,10-1 5,17,27-29H,5-6,9,16,18-1 9H2,1H3,(H,35,38)(H,36,39 )(H,41,42)(H,43,44)(H,45, 46)/t27-,28-/m0/s1; CGOGPQNYHFBUEF-NSOVKSMOSA-N |
CC(=O)N[CH](Cc1ccc(C(C(O)=O)C(O)=O)c(c1) C(O)=O)C(=O)N[CH]2CCCCN(Cc3ccc(cc3)c4ccc cc4)C2=O; CC(=O)NC(Cc1ccc(c(c1)C(=O)O)C( C(=O)O)C(=O)O)C(=O)NC2CCCCN(C2=O)Cc3ccc( cc3)c4ccccc4; O=C(O)C(C(=O)O)c1c(C(=O)O) cc(cc1)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc( c2ccccc2)cc3)CCCC4; CC(=O)N[C@@H](Cc1ccc (C(C(O)=O)C(O)=O)c(c1)C(O)=O)C(=O)N[C@H] 2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O; CC(=O)N [C@@H](Cc1ccc(c(c1)C(=O)O)C(C(=O)O)C(=O) O)C(=O)N[C@H]2CCCCN(C2=O)Cc3ccc(cc3)c4cc ccc4 |
2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-CARBOXY-PHENYL}-MALONIC ACID; RU85052 |
| 10043 |  853 CHEMBL432359 DB03712 ZINC000014880878 |
1 | C33 H35 N3 O7 | InChI=1S/C33H35N3O7/c1-21 (37)34-29(18-23-12-15-26( 19-30(38)39)27(17-23)33(4 2)43)31(40)35-28-9-5-6-16 -36(32(28)41)20-22-10-13- 25(14-11-22)24-7-3-2-4-8- 24/h2-4,7-8,10-15,17,28-2 9H,5-6,9,16,18-20H2,1H3,( H,34,37)(H,35,40)(H,38,39 )(H,42,43)/t28-,29-/m0/s1; CEKLBQMULVLLTD-VMPREFPWSA-N |
CC(=O)N[C@@H](Cc1ccc(CC(O)=O)c(c1)C(O)=O )C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C 2=O; CC(=O)NC(Cc1ccc(c(c1)C(=O)O)CC(=O)O )C(=O)NC2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4; CC(=O)N[C@@H](Cc1ccc(c(c1)C(=O)O)CC(=O) O)C(=O)N[C@H]2CCCCN(C2=O)Cc3ccc(cc3)c4cc ccc4; CC(=O)N[CH](Cc1ccc(CC(O)=O)c(c1)C( O)=O)C(=O)N[CH]2CCCCN(Cc3ccc(cc3)c4ccccc 4)C2=O; O=C(O)c1cc(ccc1CC(=O)O)CC(NC(=O) C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCC C4 |
5-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-CARBOXYMETHYL-BENZOIC ACID; RU85053 |
| 10044 |  854 |
2 | C15 H21 N O4 S | InChI=1S/C15H21NO4S/c1-2- 20-15(17)14-10-6-7-11-16( 14)21(18,19)12-13-8-4-3-5 -9-13/h3-5,8-9,14H,2,6-7, 10-12H2,1H3/t14-/m0/s1; LVCFWVYKKRGZFQ-AWEZNQCLSA-N |
CCOC(=O)[C@@H]1CCCCN1S(=O)(=O)Cc2ccccc2; CCOC(=O)[C@@H]1CCCCN1[S](=O)(=O)Cc2cccc c2; CCOC(=O)[CH]1CCCCN1[S](=O)(=O)Cc2ccc cc2; CCOC(=O)C1CCCCN1S(=O)(=O)Cc2ccccc2; O=S(=O)(N1C(C(=O)OCC)CCCC1)Cc2ccccc2 |
ethyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate |
| 10045 |  855 CHEMBL570533 DB07267 ZINC000038440844 |
1 | C19 H15 N5 | InChI=1S/C19H15N5/c1-13-5 -4-8-17(21-13)19-23-16-7- 3-2-6-15(16)18(24-19)22-1 4-9-11-20-12-10-14/h2-12H ,1H3,(H,20,22,23,24); JONFDFIXMPXTRH-UHFFFAOYSA-N |
Cc1cccc(n1)c2nc3ccccc3c(n2)Nc4ccncc4; Cc 1cccc(n1)c2nc(Nc3ccncc3)c4ccccc4n2; n2c1 c(cccc1)c(nc2c3nc(ccc3)C)Nc4ccncc4 |
2-(6-methylpyridin-2-yl)-N-pyridin-4-ylquinazolin-4-amine |
| 10046 |  856 ZINC000002379611 |
1 | C11 H12 O5 | InChI=1S/C11H12O5/c1-15-1 0(13)8-2-4-9(5-3-8)11(14) 16-7-6-12/h2-5,12H,6-7H2, 1H3; DJQMYWWZWUOCBQ-UHFFFAOYSA-N |
COC(=O)c1ccc(cc1)C(=O)OCCO | O 4-(2-hydroxyethyl) O 1-methyl benzene-1,4-dicarboxylate |
| 10047 |  857 CHEMBL231568 ZINC000014965294 |
2 | C26 H26 Cl N5 O4 | InChI=1S/C26H26ClN5O4/c1- 28-25(33)22-14-19(9-10-29 -22)35-18-6-8-23-21(13-18 )31-26(36-23)30-16-5-7-20 (27)24(12-16)34-15-17-4-3 -11-32(17)2/h5-10,12-14,1 7H,3-4,11,15H2,1-2H3,(H,2 8,33)(H,30,31)/t17-/m0/s1; KMNCFOUKJYOZIF-KRWDZBQOSA-N |
CNC(=O)c1cc(ccn1)Oc2ccc3c(c2)nc(o3)Nc4cc c(c(c4)OCC5CCCN5C)Cl; CNC(=O)c1cc(ccn1)O c2ccc3c(c2)nc(o3)Nc4ccc(c(c4)OC[C@@H]5CC C[N@]5C)Cl; O=C(NC)c5nccc(Oc1cc2nc(oc2cc 1)Nc4ccc(Cl)c(OCC3N(C)CCC3)c4)c5; CNC(=O )c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OC[CH]5CCCN5 C)c4)nc3c2)ccn1; CNC(=O)c1cc(Oc2ccc3oc(N c4ccc(Cl)c(OC[C@@H]5CCCN5C)c4)nc3c2)ccn1 |
4-({2-[(4-chloro-3-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}phenyl)amino]-1,3-benzoxazol-5-yl}oxy)-N-methylpyridine-2-carboxamide |
| 10048 |  858 ZINC000169290619 |
2 | C53 H78 N2 O12 | InChI=1S/C53H78N2O12/c1-1 1-37-24-31(3)23-32(4)25-4 6(63-9)49-47(64-10)27-34( 6)53(61,67-49)50(58)51(59 )55-21-14-13-15-41(55)52( 60)66-48(35(7)42(56)30-43 (37)57)33(5)26-36-16-19-4 4(45(28-36)62-8)65-39-17- 18-40-38(29-39)20-22-54(4 0)12-2/h17-18,20,22,24,26 ,29,32,34-37,41-42,44-49, 56,61H,11-16,19,21,23,25, 27-28,30H2,1-10H3/b31-24+ ,33-26+/t32-,34+,35+,36-, 37+,41-,42-,44+,45+,46-,4 7-,48+,49+,53+/m0/s1; CXVGRMOIFTUTMT-IUQQQLKSSA-N |
CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3C CCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C 4)OC)Oc5ccc6c(c5)ccn6CC)C)O)C)OC)OC)C)C; O=C5C(=O)N1CCCCC1C(=O)OC(C(=C/C4CCC(Oc3 cc2ccn(c2cc3)CC)C(OC)C4)/C)C(C)C(O)CC(=O )C(C=C(CC(CC(OC)C6OC5(O)C(C)CC6OC)C)C)CC ; CC[C@@H]1/C=C(C)/C[C@H](C)C[C@H](OC)[C @H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(= O)N3CCCC[C@H]3C(=O)O[C@@H]([C@H](C)[C@@H ](O)CC1=O)\C(C)=C\[C@@H]4CC[C@@H](Oc5ccc 6n(CC)ccc6c5)[C@@H](C4)OC; CC[C@@H]1\C=C (\C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C @@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@ H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4C C[C@H]([C@@H](C4)OC)Oc5ccc6c(c5)ccn6CC)/ C)O)C)OC)OC)C)/C; CC[CH]1C=C(C)C[CH](C)C [CH](OC)[CH]2O[C](O)([CH](C)C[CH]2OC)C(= O)C(=O)N3CCCC[CH]3C(=O)O[CH]([CH](C)[CH] (O)CC1=O)C(C)=C[CH]4CC[CH](Oc5ccc6n(CC)c cc6c5)[CH](C4)OC |
C32-O-(1-ETHYL-INDOL-5-YL)ASCOMYCIN; L-709,858 |
| 10049 |  859 CHEMBL242237 DB07268 ZINC000014960224 |
2 | C17 H15 N5 O2 | InChI=1S/C17H15N5O2/c18-1 6(24)13-6-1-2-7-14(13)21- 15-8-9-19-17(22-15)20-11- 4-3-5-12(23)10-11/h1-10,2 3H,(H2,18,24)(H2,19,20,21 ,22); QHPKKGUGRGRSGA-UHFFFAOYSA-N |
O=C(N)c1ccccc1Nc2nc(ncc2)Nc3cc(O)ccc3; c 1ccc(c(c1)C(=O)N)Nc2ccnc(n2)Nc3cccc(c3)O ; NC(=O)c1ccccc1Nc2ccnc(Nc3cccc(O)c3)n2 |
2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZAMIDE |
| 10050 |  85A CHEMBL220035 ZINC000014958271 |
2 | C23 H22 Cl N7 O3 | InChI=1S/C23H22ClN7O3/c24 -16-10-18-20(11-17(16)27- 13-15-4-6-26-7-5-15)33-8- 2-1-3-9-34-22-19(12-25)28 -14-21(30-22)31-23(32)29- 18/h4-7,10-11,14,27H,1-3, 8-9,13H2,(H2,29,30,31,32); ZUEAHWHCYOLVEP-UHFFFAOYSA-N |
Clc4cc2c(OCCCCCOc1nc(cnc1C#N)NC(=O)N2)cc 4NCc3ccncc3; c1cnccc1CNc2cc3c(cc2Cl)NC(= O)Nc4cnc(c(n4)OCCCCCO3)C#N; Clc1cc2NC(=O )Nc3cnc(C#N)c(OCCCCCOc2cc1NCc4ccncc4)n3 |
18-CHLORO-2-OXO-17-[(PYRIDIN-4-YLMETHYL)AMINO]-2,3,11,12,13,14-HEXAHYDRO-1H,10H-4,8-(AZENO)-9,15,1,3,6-BENZODIOXATRIAZACYCLOHEPTADECINE-7-CARBONITRILE; 7-CHLORO-3-OXO-8-[(PYRIDIN-4-YLMETHYL)-AMINO]-11,17-DIOXA-2,4,20,22-TETRAAZA-TRICYCLO[16.3.1.0*5,10*]DOCOSA-1(21),5(10)6,8,18(22),19-HEXAENE-19-CARBONITRILE |
| 10051 |  85B CHEMBL5084377 |
2 | C22 H22 F3 N3 O5 | InChI=1S/C22H22F3N3O5/c1- 13-9-15(10-14(2)18(13)33- 21(3,4)19(29)30)11-28-20( 31)27(12-26-28)16-5-7-17( 8-6-16)32-22(23,24)25/h5- 10,12H,11H2,1-4H3,(H,29,3 0); IUEFKAHLCBNPMM-UHFFFAOYSA-N |
Cc1cc(cc(c1OC(C)(C)C(=O)O)C)CN2C(=O)N(C= N2)c3ccc(cc3)OC(F)(F)F; Cc1cc(CN2N=CN(C2 =O)c3ccc(OC(F)(F)F)cc3)cc(C)c1OC(C)(C)C( O)=O |
2-[2,6-dimethyl-4-[[5-oxidanylidene-4-[4-(trifluoromethyloxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methyl-propanoic acid |
| 10052 |  85C ZINC000113026416 |
5 | C22 H21 Cl N4 O4 | InChI=1S/C22H21ClN4O4/c1- 12-2-4-15(9-17(12)23)25-2 2(31)24-10-13-3-5-16-14(8 -13)11-27(21(16)30)18-6-7 -19(28)26-20(18)29/h2-5,8 -9,18H,6-7,10-11H2,1H3,(H 2,24,25,31)(H,26,28,29)/t 18-/m0/s1; DOEVCIHTTTYVCC-SFHVURJKSA-N |
Cc1ccc(NC(=O)NCc2ccc3c(CN([CH]4CCC(=O)NC 4=O)C3=O)c2)cc1Cl; Cc1ccc(NC(=O)NCc2ccc3 c(CN([C@H]4CCC(=O)NC4=O)C3=O)c2)cc1Cl; c 2c(CNC(=O)Nc1cc(Cl)c(C)cc1)cc3c(c2)C(N(C 3)C4C(NC(CC4)=O)=O)=O; Cc1ccc(cc1Cl)NC(= O)NCc2ccc3c(c2)CN(C3=O)C4CCC(=O)NC4=O; C c1ccc(cc1Cl)NC(=O)NCc2ccc3c(c2)CN(C3=O)[ C@H]4CCC(=O)NC4=O |
1-(3-chloro-4-methylphenyl)-3-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}methyl)urea |
| 10053 |  85D |
2 | C10 H15 Br | InChI=1S/C10H15Br/c1-10(2 )8-4-3-7(6-11)9(10)5-8/h3 ,8-9H,4-6H2,1-2H3/t8-,9-/ m1/s1; SNAIDRDMHGKCAX-RKDXNWHRSA-N |
CC1([C@@H]2CC=C([C@H]1C2)CBr)C; C2C1C(C) (C)C(C1)C(CBr)=C2; CC1(C2CC=C(C1C2)CBr)C ; CC1(C)[CH]2CC=C(CBr)[CH]1C2; CC1(C)[C@ @H]2CC=C(CBr)[C@H]1C2 |
(1S,5R)-2-(bromomethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene |
| 10054 |  85E |
1 | C24 H18 F N6 O | InChI=1S/C24H17FN6O/c1-31 -23(22-18(10-26)15-5-3-2- 4-13(15)9-20(22)25)19(12- 28-31)14-6-7-16-17(8-14)2 1(11-27)29-30-24(16)32/h2 -9,12H,11,27H2,1H3,(H,30, 32)/p+1; BPTYWAYMKBEXES-UHFFFAOYSA-O |
Cn1c(c(cn1)c2ccc3c(c2)C(=NNC3=O)C[NH3+]) c4c(cc5ccccc5c4C#N)F; Cn1ncc(c2ccc3C(=O) NN=C(C[NH3+])c3c2)c1c4c(F)cc5ccccc5c4C#N ; N#Cc1c2ccccc2cc(F)c1c1n(C)ncc1c1ccc2C( =O)NN=C(C[NH3+])c2c1 |
{7-[(5M)-5-(1-cyano-3-fluoronaphthalen-2-yl)-1-methyl-1H-pyrazol-4-yl]-4-oxo-3,4-dihydrophthalazin-1-yl}methanaminium |
| 10055 |  85F ZINC000001730666 |
2 | C6 H12 N2 O4 S | InChI=1S/C6H12N2O4S/c7-3( 5(9)10)1-13-2-4(8)6(11)12 /h3-4H,1-2,7-8H2,(H,9,10) (H,11,12)/t3-,4-/m0/s1; DWPCPZJAHOETAG-IMJSIDKUSA-N |
C([C@@H](C(=O)O)N)SC[C@@H](C(=O)O)N; N[C H](CSC[CH](N)C(O)=O)C(O)=O; N[C@@H](CSC[ C@H](N)C(O)=O)C(O)=O; C(C(C(=O)O)N)SCC(C (=O)O)N |
(2R)-2-azanyl-3-[(2R)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-propanoic acid; L-Lanthionine |
| 10056 |  85G CHEMBL3039113 DB12444 ZINC000001532828 |
0 | C7 H14 N2 O3 | InChI=1S/C7H14N2O3/c1-2-9 -6(10)4-3-5(8)7(11)12/h5H ,2-4,8H2,1H3,(H,9,10)(H,1 1,12)/t5-/m0/s1; DATAGRPVKZEWHA-YFKPBYRVSA-N |
CCNC(=O)CCC(C(=O)O)N; CCNC(=O)CC[C@H](N) C(O)=O; CCNC(=O)CC[C@@H](C(=O)O)N; NC(C( O)=O)CCC(NCC)=O; CCNC(=O)CC[CH](N)C(O)=O |
N-ethyl-L-glutamine |
| 10057 |  85H ZINC000004262457 |
3 | C31 H23 Cl6 N2 O | InChI=1S/C31H23Cl6N2O/c32 -23-6-1-20(2-7-23)31(21-3 -8-24(33)9-4-21)39-14-13- 38(19-39)17-30(27-12-11-2 6(35)16-29(27)37)40-18-22 -5-10-25(34)15-28(22)36/h 1-16,19,30-31H,17-18H2/q+ 1/t30-/m0/s1; CTKNMSVWMRRCPW-PMERELPUSA-N |
Clc1ccc(cc1)C(c2ccc(Cl)cc2)[n+]3ccn(C[CH ](OCc4ccc(Cl)cc4Cl)c5ccc(Cl)cc5Cl)c3; c1 cc(ccc1C(c2ccc(cc2)Cl)[n+]3ccn(c3)CC(c4c cc(cc4Cl)Cl)OCc5ccc(cc5Cl)Cl)Cl; c1cc(cc c1C(c2ccc(cc2)Cl)[n+]3ccn(c3)C[C@@H](c4c cc(cc4Cl)Cl)OCc5ccc(cc5Cl)Cl)Cl; Clc1ccc (cc1)C(c2ccc(Cl)cc2)[n+]3ccn(C[C@H](OCc4 ccc(Cl)cc4Cl)c5ccc(Cl)cc5Cl)c3 |
1-[bis(4-chlorophenyl)methyl]-3-[(2~{R})-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole |
| 10058 |  85I |
18 | C35 H70 N O8 P | InChI=1S/C35H70NO8P/c1-31 (2)24-20-16-12-8-6-10-14- 18-22-26-33(37)41-30-35(4 4-45(39,40)42-29-28-36-5) 43-34(38)27-23-19-15-11-7 -9-13-17-21-25-32(3)4/h31 -32,35-36H,6-30H2,1-5H3,( H,39,40)/t35-/m1/s1; JRBIDHJPLMRMHE-PGUFJCEWSA-N |
CNCCO[P](O)(=O)O[C@H](COC(=O)CCCCCCCCCCC C(C)C)OC(=O)CCCCCCCCCCCC(C)C; CC(C)CCCCC CCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCC(C)C)OP (=O)(O)OCCNC; CNCCO[P](O)(=O)O[CH](COC(= O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C) C; CC(C)CCCCCCCCCCCC(=O)OC[C@H](OC(=O)CC CCCCCCCCCC(C)C)OP(=O)(O)OCCNC |
[(2~{R})-2-[2-(methylamino)ethoxy-oxidanyl-phosphoryl]oxy-2-(13-methyltetradecanoyloxy)ethyl] 13-methyltetradecanoate |
| 10059 |  85J ZINC000013516142 |
0 | C8 H16 N2 O3 | InChI=1S/C8H16N2O3/c1-2-5 -10-7(11)4-3-6(9)8(12)13/ h6H,2-5,9H2,1H3,(H,10,11) (H,12,13)/t6-/m0/s1; PFRXQAMOMSLGRY-LURJTMIESA-N |
CCCNC(=O)CCC(C(=O)O)N; CCCNC(=O)CC[C@H]( N)C(O)=O; CCCNC(=O)CC[C@@H](C(=O)O)N; CC CNC(=O)CC[CH](N)C(O)=O; NC(CCC(NCCC)=O)C (O)=O |
N-propyl-L-glutamine |
| 10060 |  85K |
1 | C23 H19 Cl F N6 O2 | InChI=1S/C23H18ClFN6O2/c1 -31-22(20-15(8-26)19(33-1 2-3-4-12)7-17(24)21(20)25 )16(10-28-31)11-2-5-13-14 (6-11)18(9-27)29-30-23(13 )32/h2,5-7,10,12H,3-4,9,2 7H2,1H3,(H,30,32)/p+1; BZKIOORWZAXIBA-UHFFFAOYSA-O |
N#Cc1c(OC2CC2)cc(Cl)c(F)c1c1n(C)ncc1c1cc c2C(=O)NN=C(C[NH3+])c2c1; Cn1c(c(cn1)c2c cc3c(c2)C(=NNC3=O)C[NH3+])c4c(c(cc(c4F)C l)OC5CC5)C#N; Cn1ncc(c2ccc3C(=O)NN=C(C[N H3+])c3c2)c1c4c(F)c(Cl)cc(OC5CC5)c4C#N |
(7-{(5M)-5-[3-chloro-6-cyano-5-(cyclopropyloxy)-2-fluorophenyl]-1-methyl-1H-pyrazol-4-yl}-4-oxo-3,4-dihydrophthalazin-1-yl)methanaminium |
| 10061 |  85L |
0 | C3 H6 Au2 Cl2 N O2 S | InChI=1S/C3H7NO2S.2Au.2Cl H/c4-2(1-7)3(5)6;;;;/h2,7 H,1,4H2,(H,5,6);;;2*1H/q; 2*+1;;/p-3/t2-;;;;/m0.... /s1; FTGBJDXQQWTBOM-AIDJSRAFSA-K |
C(C(C(=O)O)N)[S-]([Au]Cl)[Au]Cl; N[CH](C [S-]([Au]Cl)[Au]Cl)C(O)=O; C([C@@H](C(=O )O)N)[S-]([Au]Cl)[Au]Cl; N[C@@H](C[S-]([ Au]Cl)[Au]Cl)C(O)=O |
[[(2~{R})-2-azanyl-3-oxidanylidene-propyl]-(chloranylaurio)sulfanuidyl]-chloranyl-gold |
| 10062 |  85M |
2 | C28 H31 N O4 | InChI=1S/C28H31NO4/c1-19- 25-13-10-23(31)18-26(25)3 3-28(27(19)20-4-8-22(30)9 -5-20)21-6-11-24(12-7-21) 32-17-16-29-14-2-3-15-29/ h4-13,18-19,27-28,30-31H, 2-3,14-17H2,1H3/t19-,27-, 28-/m0/s1; DAXBQRCWNLRGAD-MDZDMXMASA-N |
C[C@@H]1[C@H]([C@@H](Oc2cc(O)ccc12)c3ccc (OCCN4CCCC4)cc3)c5ccc(O)cc5; C1CCCN1CCOc 2ccc(cc2)C4Oc3c(ccc(c3)O)C(C)C4c5ccc(O)c c5; C[C@H]1c2ccc(cc2O[C@H]([C@@H]1c3ccc( cc3)O)c4ccc(cc4)OCCN5CCCC5)O; C[CH]1[CH] ([CH](Oc2cc(O)ccc12)c3ccc(OCCN4CCCC4)cc3 )c5ccc(O)cc5; CC1c2ccc(cc2OC(C1c3ccc(cc3 )O)c4ccc(cc4)OCCN5CCCC5)O |
(2R,3S,4R)-3-(4-hydroxyphenyl)-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-3,4-dihydro-2H-1-benzopyran-7-ol |
| 10063 |  85N |
16 | C39 H76 N O7 | InChI=1S/C39H75NO7/c1-33( 2)26-22-18-14-10-8-12-16- 20-24-28-36(41)45-32-38(4 6-31-35(39(43)44)30-40(5, 6)7)47-37(42)29-25-21-17- 13-9-11-15-19-23-27-34(3) 4/h33-35,38H,8-32H2,1-7H3 /p+1/t35-,38+/m0/s1; HRFZWHLOBWLUBX-ZGAWMTGXSA-O |
CC(C)CCCCCCCCCCCC(=O)OC[CH](OC[CH](C[N+] (C)(C)C)C(O)=O)OC(=O)CCCCCCCCCCCC(C)C; C C(C)CCCCCCCCCCCC(=O)OCC(OCC(C[N+](C)(C)C )C(=O)O)OC(=O)CCCCCCCCCCCC(C)C; CC(C)CCC CCCCCCCCC(=O)OC[C@H](OC[C@H](C[N+](C)(C) C)C(=O)O)OC(=O)CCCCCCCCCCCC(C)C; CC(C)CC CCCCCCCCCC(=O)OC[C@H](OC[C@H](C[N+](C)(C )C)C(O)=O)OC(=O)CCCCCCCCCCCC(C)C |
[(2~{S})-2-[[(1~{R})-1,2-bis(13-methyltetradecanoyloxy)ethoxy]methyl]-3-oxidanyl-3-oxidanylidene-propyl]-trimethyl-azanium |
| 10064 |  85O |
1 | C24 H31 N2 O4 | InChI=1S/C24H31N2O4/c1-6- 14-12-26(3)18-11-17(14)24 (13-27,23(28)30-5)20(26)1 0-16-15-8-7-9-19(29-4)22( 15)25(2)21(16)18/h6-9,17- 18,20,27H,10-13H2,1-5H3/q +1/b14-6-/t17-,18-,20-,24 +,26-/m0/s1; LXYOQAOPFZZHKS-ROHZQTCMSA-N |
O=C(OC)C1(CO)C2Cc3c(C4CC1C(=C\C)/C[N+]24 C)n(C)c1c(OC)cccc31; COC(=O)[C@]1(CO)[C@ H]2C[C@H]3c4n(C)c5c(OC)cccc5c4C[C@@H]1[N @@+]3(C)C\C2=C\C; CC=C1C[N+]2(C3Cc4c5ccc c(c5n(c4C2CC1C3(CO)C(=O)OC)C)OC)C; C/C=C \1/C[N@@+]2([C@H]3Cc4c5cccc(c5n(c4[C@@H] 2C[C@@H]1[C@@]3(CO)C(=O)OC)C)OC)C; COC(= O)[C]1(CO)[CH]2C[CH]3c4n(C)c5c(OC)cccc5c 4C[CH]1[N+]3(C)CC2=CC |
12-methoxy-Nb-methylvoachalotine |
| 10065 |  85P |
1 | C16 H9 Cl F N O5 S | InChI=1S/C16H9ClFNO5S/c17 -10-3-1-9(2-4-10)15-8-13( 16(20)21)12-7-11(24-25(18 ,22)23)5-6-14(12)19-15/h1 -8H,(H,20,21); JIDKWLMRAUBGRX-UHFFFAOYSA-N |
OC(=O)c1cc(nc2ccc(O[S](F)(=O)=O)cc12)c3c cc(Cl)cc3; c1cc(ccc1c2cc(c3cc(ccc3n2)OS( =O)(=O)F)C(=O)O)Cl; c1(ccc3c(c1)c(C(O)=O )cc(c2ccc(cc2)Cl)n3)OS(F)(=O)=O |
2-(4-chlorophenyl)-6-[(fluorosulfonyl)oxy]quinoline-4-carboxylic acid |
| 10066 |  85Q |
4 | C19 H18 Cl2 N2 O2 | InChI=1S/C19H18Cl2N2O2/c2 0-11-18(24)23-12-14(13-5- 2-1-3-6-13)9-17(23)19(25) 22-16-8-4-7-15(21)10-16/h 1-8,10,14,17H,9,11-12H2,( H,22,25)/t14-,17+/m0/s1; WELUOUAMWVTFIH-WMLDXEAASA-N |
c1ccc(cc1)[C@H]2C[C@@H](N(C2)C(=O)CCl)C( =O)Nc3cccc(c3)Cl; c1ccc(cc1)C2CC(N(C2)C( =O)CCl)C(=O)Nc3cccc(c3)Cl; ClCC(=O)N1C[C @H](C[C@@H]1C(=O)Nc2cccc(Cl)c2)c3ccccc3; ClCC(=O)N1C[CH](C[CH]1C(=O)Nc2cccc(Cl)c 2)c3ccccc3 |
(2R,4R)-1-(2-chloranylethanoyl)-N-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide |
| 10067 |  85R |
3 | C41 H79 O13 P | InChI=1S/C41H79O13P/c1-3- 5-7-9-11-13-15-17-19-21-2 3-25-27-29-34(42)51-31-33 (32-52-55(49,50)54-41-39( 47)37(45)36(44)38(46)40(4 1)48)53-35(43)30-28-26-24 -22-20-18-16-14-12-10-8-6 -4-2/h33,36-41,44-48H,3-3 2H2,1-2H3,(H,49,50)/t33-, 36-,37-,38+,39+,40+,41-/m 1/s1; IBUKXRINTKQBRQ-PLWKSVIPSA-N |
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O) O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H]( O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC; CCCCCC CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H] ([C@H](C([C@H]([C@@H]1O)O)O)O)O)OC(=O)CC CCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OC[CH ](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O )[CH](O)[CH]1O)OC(=O)CCCCCCCCCCCCCCC; CC CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C (C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC |
[(2~{R})-2-hexadecanoyloxy-3-[oxidanyl-[(2~{S},3~{S},5~{R},6~{S})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] hexadecanoate |
| 10068 |  85S CHEMBL4071580 ZINC000584905352 |
2 | C26 H30 N8 O2 | InChI=1S/C26H30N8O2/c1-18 (35)31-9-11-32(12-10-31)2 1-4-2-3-19(15-21)24-16-22 (25-26(27)28-17-30-34(24) 25)23-5-8-29-33(23)20-6-1 3-36-14-7-20/h2-5,8,15-17 ,20H,6-7,9-14H2,1H3,(H2,2 7,28,30); BYWWTRGEAVDHNY-UHFFFAOYSA-N |
CC(=O)N1CCN(CC1)c2cccc(c2)c3cc(c4n3ncnc4 N)c5ccnn5C6CCOCC6; c14c(ncnn1c(c2cc(ccc2 )N3CCN(C(=O)C)CC3)cc4c6n(C5CCOCC5)ncc6)N ; CC(=O)N1CCN(CC1)c2cccc(c2)c3cc(c4ccnn4 C5CCOCC5)c6n3ncnc6N |
1-[4-(3-{4-amino-5-[1-(oxan-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)piperazin-1-yl]ethan-1-one |
| 10069 |  85T |
4 | C10 H15 N4 O13 P3 | InChI=1S/C10H15N4O13P3/c1 1-3-5-8(15)6(25-9(5)14-2- 1-7(12)13-10(14)16)4-24-2 9(20,21)27-30(22,23)26-28 (17,18)19/h1-2,5-6,8-9,15 H,4H2,(H,20,21)(H,22,23)( H2,12,13,16)(H2,17,18,19) /t5-,6+,8-,9+/m0/s1; DZFZBFCEJVKCLY-JWIUVKOKSA-N |
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP (=O)(O)OP(=O)(O)O)O)C#N; NC1=NC(=O)N(C=C 1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O [P](O)(O)=O)[C@@H](O)[C@@H]2C#N; C1=CN(C (=O)N=C1N)[C@H]2[C@H]([C@@H](C(O2)COP(=O )(O)OP(=O)(O)OP(=O)(O)O)O)C#N; NC1=NC(=O )N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(= O)O[P](O)(O)=O)[CH](O)[CH]2C#N; O=P(O)(O )OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2= O)C(C#N)C1O |
4-amino-1-{2-cyano-2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}pyrimidin-2(1H)-one |
| 10070 |  85U CHEMBL5173678 |
4 | C30 H36 N10 O7 | InChI=1S/C30H36N10O7/c1-4 6-28(44)17-11-16-6-7-18(1 3-19(16)20(41)12-17)39-30 (45)35-9-3-2-8-33-29(32)3 4-10-4-5-21-23(42)24(43)2 7(47-21)40-15-38-22-25(31 )36-14-37-26(22)40/h4-7,1 1-15,21,23-24,27,41-43H,2 -3,8-10H2,1H3,(H2,31,36,3 7)(H3,32,33,34)(H2,35,39, 45)/b5-4+/t21-,23-,24-,27 -/m1/s1; JYIRWTZMMGLPFI-HMZLUZKYSA-N |
COC(=O)c1cc2ccc(cc2c(c1)O)NC(=O)NCCCCNC( =N)NCC=CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O; C OC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NCC=C [CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc4 5)ccc2c1; [H]/N=C(\NCCCCNC(=O)Nc1ccc2cc( cc(c2c1)O)C(=O)OC)/NC/C=C/[C@@H]3[C@H]([ C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O; COC(= O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NC\C=C\[C @H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)nc nc45)ccc2c1 |
methyl 6-[4-[[~{N}-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate |
| 10071 |  85V |
2 | C23 H23 Cl N2 O5 | InChI=1S/C23H23ClN2O5/c24 -15-8-17-16(7-14(15)12-1- 3-13(4-2-12)23(11-27)5-6- 23)25-22(26-17)31-19-10-3 0-20-18(28)9-29-21(19)20/ h1-4,7-8,18-21,27-28H,5-6 ,9-11H2,(H,25,26)/t18-,19 -,20-,21-/m1/s1; IMVYDTHPRTUISR-XRXFAXGQSA-N |
c1cc(ccc1c2cc3c(cc2Cl)[nH]c(n3)OC4COC5C4 OCC5O)C6(CC6)CO; OCC1(CC1)c2ccc(cc2)c3cc 4nc([nH]c4cc3Cl)O[C@@H]5CO[C@@H]6[C@H](O )CO[C@H]56; OCC1(CC1)c2ccc(cc2)c3cc4nc([ nH]c4cc3Cl)O[CH]5CO[CH]6[CH](O)CO[CH]56; c6c(C1(CO)CC1)ccc(c2c(cc3c(c2)nc(n3)OC5 C4C(C(CO4)O)OC5)Cl)c6; c1cc(ccc1c2cc3c(c c2Cl)[nH]c(n3)O[C@@H]4CO[C@H]5[C@@H]4OC[ C@H]5O)C6(CC6)CO |
1,4:3,6-dianhydro-2-O-(6-chloro-5-{4-[1-(hydroxymethyl)cyclopropyl]phenyl}-1H-benzimidazol-2-yl)-D-mannitol |
| 10072 |  85W |
1 | C14 H10 N2 O5 | InChI=1S/C14H10N2O5/c17-8 -2-6-1-7(3-9(18)12(6)10(1 9)4-8)13-15-5-11(20)14(21 )16-13/h1-5,17-20H,(H,15, 16,21); ZRYLCHISGNOMOQ-UHFFFAOYSA-N |
Oc1cc(O)c2c(O)cc(cc2c1)C3=NC=C(O)C(=O)N3 ; c1c2cc(cc(c2c(cc1C3=NC=C(C(=O)N3)O)O)O )O |
5-oxidanyl-2-[4,5,7-tris(oxidanyl)naphthalen-2-yl]-1H-pyrimidin-6-one; 5-oxidanyl-2-[4,5,7-tris(oxidanyl)naphthalen-2-yl]-1~{H}-pyrimidin-6-one |
| 10073 |  85X CHEMBL302449 DB17029 ZINC000001554668 |
2 | C24 H18 N4 O | InChI=1S/C24H18N4O/c1-27- 17-9-4-2-7-14(17)20-21-16 (13-26-24(21)29)19-15-8-3 -5-10-18(15)28(12-6-11-25 )23(19)22(20)27/h2-5,7-10 H,6,12-13H2,1H3,(H,26,29); VWVYILCFSYNJHF-UHFFFAOYSA-N |
Cn1c2ccccc2c3c1c4n(CCC#N)c5ccccc5c4c6CNC (=O)c36; Cn1c2ccccc2c3c1c4c(c5ccccc5n4CC C#N)c6c3C(=O)NC6 |
12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole; Go 6976 |
| 10074 |  85Y |
0 | C21 H22 N3 O9 P | InChI=1S/C21H22N3O9P/c25- 16-8-18(33-17(16)11-32-34 (29,30)31)24-10-15(20(27) 23-21(24)28)19(26)22-9-12 -5-6-13-3-1-2-4-14(13)7-1 2/h1-7,10,16-18,25H,8-9,1 1H2,(H,22,26)(H,23,27,28) (H2,29,30,31)/t16-,17+,18 +/m0/s1; OIDHQCJPEWHGIY-RCCFBDPRSA-N |
C3(N(C=C(C(=O)NCc2cc1ccccc1cc2)C(N3)=O)C 4OC(C(C4)O)COP(O)(=O)O)=O; c1ccc2cc(ccc2 c1)CNC(=O)C3=CN(C(=O)NC3=O)C4CC(C(O4)COP (=O)(O)O)O; c1ccc2cc(ccc2c1)CNC(=O)C3=CN (C(=O)NC3=O)[C@H]4C[C@@H]([C@H](O4)COP(= O)(O)O)O; O[CH]1C[CH](O[CH]1CO[P](O)(O)= O)N2C=C(C(=O)NCc3ccc4ccccc4c3)C(=O)NC2=O ; O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N 2C=C(C(=O)NCc3ccc4ccccc4c3)C(=O)NC2=O |
2'-deoxy-5-{[(naphthalen-2-yl)methyl]carbamoyl}uridine 5'-(dihydrogen phosphate) |
| 10075 |  85Z CHEMBL3427397 ZINC000231375201 |
2 | C26 H19 F O5 | InChI=1S/C26H19FO5/c1-15- 12-18(27)7-9-20(15)25-22( 21-10-8-19(28)14-23(21)32 -26(25)31)13-17-4-2-16(3- 5-17)6-11-24(29)30/h2-12, 14,28H,13H2,1H3,(H,29,30) /b11-6+; OESYVSZPQCBFQS-IZZDOVSWSA-N |
Cc1cc(F)ccc1C2=C(Cc3ccc(\C=C\C(O)=O)cc3) c4ccc(O)cc4OC2=O; Cc1cc(ccc1C2=C(c3ccc(c c3OC2=O)O)Cc4ccc(cc4)C=CC(=O)O)F; Cc1cc( ccc1C2=C(c3ccc(cc3OC2=O)O)Cc4ccc(cc4)/C= C/C(=O)O)F; Cc1cc(F)ccc1C2=C(Cc3ccc(C=CC (O)=O)cc3)c4ccc(O)cc4OC2=O |
(E)-3-[4-[[3-(4-fluoranyl-2-methyl-phenyl)-7-oxidanyl-2-oxidanylidene-chromen-4-yl]methyl]phenyl]prop-2-enoic acid |
| 10076 |  860 |
3 | C17 H13 Cl N2 O | InChI=1S/C17H13ClN2O/c18- 14-6-3-4-12(8-14)9-17(21) 20-16-11-19-10-13-5-1-2-7 -15(13)16/h1-8,10-11H,9H2 ,(H,20,21); VFGOVUIYBMUVAD-UHFFFAOYSA-N |
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl; Clc 1cccc(c1)CC(=O)Nc1cncc2ccccc21; Clc1cccc (CC(=O)Nc2cncc3ccccc23)c1 |
2-(3-chlorophenyl)-N-(isoquinolin-4-yl)acetamide |
| 10077 |  861 CHEMBL109278 ZINC000026970797 |
6 | C25 H33 N O7 S | InChI=1S/C25H33NO7S/c1-30 -22-16-20(17-23(31-2)24(2 2)32-3)12-9-15-33-25(27)2 1-13-7-8-14-26(21)34(28,2 9)18-19-10-5-4-6-11-19/h4 -6,10-11,16-17,21H,7-9,12 -15,18H2,1-3H3/t21-/m0/s1; WUVVOAPMLQTLBJ-NRFANRHFSA-N |
COc1cc(cc(c1OC)OC)CCCOC(=O)[C@@H]2CCCCN2 S(=O)(=O)Cc3ccccc3; COc1cc(cc(c1OC)OC)CC COC(=O)C2CCCCN2S(=O)(=O)Cc3ccccc3; COc1c c(CCCOC(=O)[CH]2CCCCN2[S](=O)(=O)Cc3cccc c3)cc(OC)c1OC; COc1cc(CCCOC(=O)[C@@H]2CC CCN2[S](=O)(=O)Cc3ccccc3)cc(OC)c1OC; O=S (=O)(N2C(C(=O)OCCCc1cc(OC)c(OC)c(OC)c1)C CCC2)Cc3ccccc3 |
3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate |
| 10078 |  862 CHEMBL4588202 |
1 | C23 H25 N9 O2 | InChI=1S/C23H25N9O2/c1-3- 19(34)30-10-4-5-17(11-30) 32-23-20(22(24)25-13-26-2 3)21(28-32)18-12-31(29-27 -18)16-8-6-15(7-9-16)14(2 )33/h6-9,12-13,17H,3-5,10 -11H2,1-2H3,(H2,24,25,26) /t17-/m1/s1; DMPCFHLMZNTFEB-QGZVFWFLSA-N |
CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4cn(nn4)c5c cc(cc5)C(=O)C)c(ncn3)N; CCC(=O)N1CCC[CH] (C1)n2nc(c3cn(nn3)c4ccc(cc4)C(C)=O)c5c(N )ncnc25; CCC(=O)N1CCC[C@H](C1)n2c3c(c(n2 )c4cn(nn4)c5ccc(cc5)C(=O)C)c(ncn3)N; CCC (=O)N1CCC[C@H](C1)n2nc(c3cn(nn3)c4ccc(cc 4)C(C)=O)c5c(N)ncnc25 |
1-[(3~{R})-3-[4-azanyl-3-[1-(4-ethanoylphenyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one |
| 10079 |  863 |
5 | C20 H28 N2 O3 | InChI=1S/C20H28N2O3/c1-13 (2)22-19(23)20(3,4)18(21- 22)14-10-11-16(24-5)17(12 -14)25-15-8-6-7-9-15/h10- 13,15H,6-9H2,1-5H3; XDNJVOAEUWIGML-UHFFFAOYSA-N |
COc1ccc(cc1OC2CCCC2)C3=NN(C(C)C)C(=O)C3( C)C; CC(C)N1C(=O)C(C(=N1)c2ccc(c(c2)OC3C CCC3)OC)(C)C |
5-(3-(cyclopentyloxy)-4-methoxyphenyl)-2-isopropyl-4,4-dimethyl-2,4-dihydro-3H-pyrazol-3-one |
| 10080 |  864 DB07269 ZINC000016052376 |
3 | C22 H29 N2 O6 P | InChI=1S/C22H29N2O6P/c1-1 5(2)20(24-22(27)30-13-16- 7-4-3-5-8-16)31(28,29)14- 19(21(25)26)18-10-6-9-17( 11-18)12-23/h3-11,15,19-2 0H,12-14,23H2,1-2H3,(H,24 ,27)(H,25,26)(H,28,29)/t1 9-,20+/m0/s1; SFUOOKBZBVUDBC-VQTJNVASSA-N |
CC(C)[C@H](NC(=O)OCc1ccccc1)[P@@](=O)(C[ C@@H](c2cccc(c2)CN)C(=O)O)O; CC(C)[CH](N C(=O)OCc1ccccc1)[P](O)(=O)C[CH](C(O)=O)c 2cccc(CN)c2; CC(C)C(NC(=O)OCc1ccccc1)P(= O)(CC(c2cccc(c2)CN)C(=O)O)O; CC(C)[C@H]( NC(=O)OCc1ccccc1)[P@@](O)(=O)C[C@H](C(O) =O)c2cccc(CN)c2; O=C(O)C(c1cccc(c1)CN)CP (=O)(O)C(NC(=O)OCc2ccccc2)C(C)C |
(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-[(1R)-1-{[(BENZYLOXY)CARBONYL]AMINO}-2-METHYLPROPYL](HYDROXY)PHOSPHORYL]PROPANOIC ACID |
| 10081 |  865 ZINC000142182124 |
2 | C37 H36 N6 O4 | InChI=1S/C37H36N6O4/c1-25 -14-15-40-36(42-21-18-39- 24-42)33(25)30-11-5-10-28 -29(12-6-22-47-31-13-4-8- 26-7-2-3-9-27(26)31)35(37 (45)46)43(34(28)30)23-32( 44)41-19-16-38-17-20-41/h 2-5,7-11,13-15,18,21,24,3 8H,6,12,16-17,19-20,22-23 H2,1H3,(H,45,46); ZZKICOFWGKKSRR-UHFFFAOYSA-N |
Cc1ccnc(n2ccnc2)c1c3cccc4c(CCCOc5cccc6cc ccc56)c(n(CC(=O)N7CCNCC7)c34)C(O)=O; Cc1 ccnc(c1c2cccc3c2n(c(c3CCCOc4cccc5c4cccc5 )C(=O)O)CC(=O)N6CCNCC6)n7ccnc7; O=C(N1CC NCC1)Cn5c4c(c3c(ccnc3n2ccnc2)C)cccc4c(c5 C(=O)O)CCCOc7c6ccccc6ccc7 |
7-[2-(1H-imidazol-1-yl)-4-methylpyridin-3-yl]-3-[3-(naphthalen-1-yloxy)propyl]-1-[2-oxo-2-(piperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid |
| 10082 |  866 CHEMBL1230603 ZINC000039187981 |
2 | C23 H21 Cl2 F4 N5 O3 | InChI=1S/C23H21Cl2F4N5O3/ c1-2-33(21(36)18-16(24)4- 3-5-17(18)25)12-22(37,23( 27,28)29)11-31-20(35)15-1 0-32-34(19(15)30)14-8-6-1 3(26)7-9-14/h3-10,37H,2,1 1-12,30H2,1H3,(H,31,35)/t 22-/m0/s1; LKQMULLPLYLIGW-QFIPXVFZSA-N |
CCN(C[C@@](CNC(=O)c1cnn(c1N)c2ccc(cc2)F) (C(F)(F)F)O)C(=O)c3c(cccc3Cl)Cl; CCN(CC( CNC(=O)c1cnn(c1N)c2ccc(cc2)F)(C(F)(F)F)O )C(=O)c3c(cccc3Cl)Cl; CCN(C[C](O)(CNC(=O )c1cnn(c1N)c2ccc(F)cc2)C(F)(F)F)C(=O)c3c (Cl)cccc3Cl; Clc1cccc(Cl)c1C(=O)N(CC)CC( O)(C(F)(F)F)CNC(=O)c3cnn(c2ccc(F)cc2)c3N ; CCN(C[C@@](O)(CNC(=O)c1cnn(c1N)c2ccc(F )cc2)C(F)(F)F)C(=O)c3c(Cl)cccc3Cl |
5-amino-N-[(2S)-2-({[(2,6-dichlorophenyl)carbonyl](ethyl)amino}methyl)-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)-1H-pyrazole-4-carboxamide |
| 10083 |  867 CHEMBL5191769 |
4 | C30 H38 N10 O7 | InChI=1S/C30H38N10O7/c1-4 6-28(44)17-11-16-6-7-18(1 3-19(16)20(41)12-17)39-30 (45)35-9-3-2-8-33-29(32)3 4-10-4-5-21-23(42)24(43)2 7(47-21)40-15-38-22-25(31 )36-14-37-26(22)40/h6-7,1 1-15,21,23-24,27,41-43H,2 -5,8-10H2,1H3,(H2,31,36,3 7)(H3,32,33,34)(H2,35,39, 45)/t21-,23-,24-,27-/m1/s 1; DMXKZVDCWGJXLG-VBHAUSMQSA-N |
[H]/N=C(\NCCCCNC(=O)Nc1ccc2cc(cc(c2c1)O) C(=O)OC)/NCCC[C@@H]3[C@H]([C@H]([C@@H](O 3)n4cnc5c4ncnc5N)O)O; COC(=O)c1cc(O)c2cc (NC(=O)NCCCCNC(=N)NCCC[C@H]3O[C@H]([C@H] (O)[C@@H]3O)n4cnc5c(N)ncnc45)ccc2c1; COC (=O)c1cc2ccc(cc2c(c1)O)NC(=O)NCCCCNC(=N) NCCCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O; COC(= O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NCCC[CH]3 O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)ccc 2c1 |
methyl 6-[4-[[~{N}-[3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate |
| 10084 |  868 |
4 | C14 H28 N3 O8 P S | InChI=1S/C14H28N3O8PS/c1- 9(15)13(21)27-7-6-16-10(1 8)4-5-17-12(20)11(19)14(2 ,3)8-25-26(22,23)24/h9,11 ,19H,4-8,15H2,1-3H3,(H,16 ,18)(H,17,20)(H2,22,23,24 )/t9-,11-/m1/s1; YOANCVNRLJJRIX-MWLCHTKSSA-N |
C[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)( C)COP(=O)(O)O)O)N; C[CH](N)C(=O)SCCNC(=O )CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O; CC (C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)( O)O)O)N; C[C@@H](N)C(=O)SCCNC(=O)CCNC(=O )[C@@H](O)C(C)(C)CO[P](O)(O)=O |
S-[2-[3-[[(2S)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (2R)-2-azanylpropanethioate |
| 10085 |  869 CHEMBL1230604 DB02850 |
3 | C23 H26 N2 O5 S | InChI=1S/C23H26N2O5S/c1-1 4-17(21(26)18-13-24-25(22 (18)27)23(2,3)4)11-12-19( 31(6,28)29)20(14)15-7-9-1 6(30-5)10-8-15/h7-13,27H, 1-6H3; AVFXBZIGDFPGBY-UHFFFAOYSA-N |
Cc1c(ccc(c1c2ccc(cc2)OC)S(=O)(=O)C)C(=O) c3cnn(c3O)C(C)(C)C; O=C(c1c(O)n(nc1)C(C) (C)C)c3ccc(c(c2ccc(OC)cc2)c3C)S(=O)(=O)C ; COc1ccc(cc1)c2c(C)c(ccc2[S](C)(=O)=O)C (=O)c3cnn(c3O)C(C)(C)C |
(1-TERT-BUTYL-5-HYDROXY-1H-PYRAZOL-4-YL)[6-(METHYLSULFONYL)-4'-METHOXY-2-METHYL-1,1'-BIPHENYL-3-YL]METHANONE; (1-TERT-BUTYL-5-HYDROXY-1H-PYRAZOL-4-YL)-(6-METHANESULFONYL-4'-METHOXY-2-METHYL-BIPHENYL-3-YL)-METHANONE |
| 10086 |  86A ZINC000016052377 |
3 | C22 H29 N4 O6 P | InChI=1S/C22H29N4O6P/c1-1 4(2)20(26-18(27)12-11-15- 7-4-3-5-8-15)33(30,31)32- 19(21(28)29)16-9-6-10-17( 13-16)25-22(23)24/h3-10,1 3-14,19-20H,11-12H2,1-2H3 ,(H,26,27)(H,28,29)(H,30, 31)(H4,23,24,25)/t19-,20+ /m0/s1; FCWKSOJGKKFIAW-VQTJNVASSA-N |
[H]N=C(N)Nc1cccc(c1)C(C(=O)O)OP(=O)(C(C( C)C)NC(=O)CCc2ccccc2)O; CC(C)[C@H](NC(=O )CCc1ccccc1)[P@@](O)(=O)O[C@H](C(O)=O)c2 cccc(NC(N)=N)c2; [H]/N=C(/N)\Nc1cccc(c1) [C@@H](C(=O)O)O[P@](=O)([C@H](C(C)C)NC(= O)CCc2ccccc2)O; O=C(NC(C(C)C)P(=O)(O)OC( c1cc(NC(=[N@H])N)ccc1)C(=O)O)CCc2ccccc2; CC(C)[CH](NC(=O)CCc1ccccc1)[P](O)(=O)O[ CH](C(O)=O)c2cccc(NC(N)=N)c2 |
(2S)-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL){[(S)-HYDROXY{(1R)-2-METHYL-1-[(3-PHENYLPROPANOYL)AMINO]PROPYL}PHOSPHORYL]OXY}ACETIC ACID |
| 10087 |  86B |
6 | C12 H20 N2 O4 S | InChI=1S/C12H20N2O4S/c1-9 (2)14-7-10(15)8-18-11-3-5 -12(6-4-11)19(13,16)17/h3 -6,9-10,14-15H,7-8H2,1-2H 3,(H2,13,16,17)/t10-/m0/s 1; AWVJYQXSBBLZMK-JTQLQIEISA-N |
c1(S(=O)(=O)N)ccc(cc1)OCC(CNC(C)C)O; CC( C)NC[CH](O)COc1ccc(cc1)[S](N)(=O)=O; CC( C)NCC(COc1ccc(cc1)S(=O)(=O)N)O; CC(C)NC[ C@@H](COc1ccc(cc1)S(=O)(=O)N)O; CC(C)NC[ C@H](O)COc1ccc(cc1)[S](N)(=O)=O |
4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzene-1-sulfonamide; aryloxy-2-hydroxypropylammine sulfonamide |
| 10088 |  86C CHEMBL4845770 |
1 | C21 H17 Cl F N5 O2 S | InChI=1S/C21H17ClFN5O2S/c 1-11-17(27-19-15(22)3-2-4 -16(19)23)5-12-7-24-28(20 (12)25-11)14-6-18(31-10-1 4)21(29)26-13-8-30-9-13/h 2-7,10,13,27H,8-9H2,1H3,( H,26,29); KDMADGZAPDHVHE-UHFFFAOYSA-N |
Cc1c(cc2cnn(c2n1)c3cc(sc3)C(=O)NC4COC4)N c5c(cccc5Cl)F; Fc1cccc(Cl)c1Nc1cc2cnn(c3 cc(sc3)C(=O)NC3COC3)c2nc1C; Cc1nc2n(ncc2 cc1Nc3c(F)cccc3Cl)c4csc(c4)C(=O)NC5COC5 |
4-[5-(2-chloro-6-fluoroanilino)-6-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-(oxetan-3-yl)thiophene-2-carboxamide |
| 10089 |  86D CHEMBL4165848 ZINC000230477048 |
1 | C17 H10 F5 N O4 S | InChI=1S/C17H10F5NO4S/c18 -9-3-8(7-23)4-10(5-9)27-1 2-1-2-13(28(25,26)16(19)2 0)14-11(12)6-17(21,22)15( 14)24/h1-5,15-16,24H,6H2/ t15-/m0/s1; MXUSGDMIHGLCNC-HNNXBMFYSA-N |
N#Cc1cc(cc(F)c1)Oc3c2CC(F)(F)C(c2c(cc3)S (=O)(=O)C(F)F)O; c1cc(c2c(c1Oc3cc(cc(c3) F)C#N)CC(C2O)(F)F)S(=O)(=O)C(F)F; c1cc(c 2c(c1Oc3cc(cc(c3)F)C#N)CC([C@H]2O)(F)F)S (=O)(=O)C(F)F; O[CH]1c2c(CC1(F)F)c(Oc3cc (F)cc(c3)C#N)ccc2[S](=O)(=O)C(F)F; O[C@H ]1c2c(CC1(F)F)c(Oc3cc(F)cc(c3)C#N)ccc2[S ](=O)(=O)C(F)F |
3-({(1S)-7-[(difluoromethyl)sulfonyl]-2,2-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl}oxy)-5-fluorobenzonitrile |
| 10090 |  86E CHEMBL5193786 |
1 | C16 H11 Cl2 F N4 O2 | InChI=1S/C16H11Cl2FN4O2/c 1-23-7-9(6-21-23)22-16(25 )12-4-8(5-20-12)15(24)13- 10(17)2-3-11(18)14(13)19/ h2-7,20H,1H3,(H,22,25); LIEUQFMVFKJKHX-UHFFFAOYSA-N |
Cn1cc(cn1)NC(=O)c2cc(c[nH]2)C(=O)c3c(ccc (c3F)Cl)Cl; Cn1cc(NC(=O)c2[nH]cc(c2)C(=O )c3c(Cl)ccc(Cl)c3F)cn1 |
4-[3,6-bis(chloranyl)-2-fluoranyl-phenyl]carbonyl-~{N}-(1-methylpyrazol-4-yl)-1~{H}-pyrrole-2-carboxamide |
| 10091 |  86F |
1 | C12 H19 N3 O S | InChI=1S/C12H19N3OS/c1-3- 4-5-7-14-11(16)10-6-8-15( 9-10)12(13)17-2/h1,10,13H ,4-9H2,2H3,(H,14,16)/b13- 12-/t10-/m0/s1; WCNBRLZMISSXRP-AGKQBQDBSA-N |
[H]/N=C(/N1CC[C@@H](C1)C(=O)NCCCC#C)\SC; CSC(=N)N1CC[CH](C1)C(=O)NCCCC#C; CSC(=N )N1CCC(C1)C(=O)NCCCC#C; CSC(=N)N1CC[C@@H ](C1)C(=O)NCCCC#C |
(3~{S})-1-(iminomethyl)-~{N}-pent-4-ynyl-pyrrolidine-3-carboxamide |
| 10092 |  86G |
3 | C19 H19 N3 O2 | InChI=1S/C19H19N3O2/c1-24 -13-15-4-2-3-14(9-15)10-1 9(23)22-18-7-5-16(6-8-18) 17-11-20-21-12-17/h2-9,11 -12H,10,13H2,1H3,(H,20,21 )(H,22,23); LTOKSVFUTQZXGU-UHFFFAOYSA-N |
COCc1cccc(c1)CC(=O)Nc2ccc(cc2)c3c[nH]nc3 ; COCc1cccc(CC(=O)Nc2ccc(cc2)c3c[nH]nc3) c1; COCc1cccc(c1)CC(=O)Nc1ccc(cc1)c1c[NH ]nc1 |
2-[3-(methoxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]acetamide |
| 10093 |  86H CHEMBL5078023 |
1 | C23 H20 Cl2 N6 O3 S | InChI=1S/C23H20Cl2N6O3S/c 24-18-2-1-3-20(21(18)25)3 5(33,34)31-14-6-4-13(5-7- 14)19-10-16(17-12-27-30-2 2(17)29-19)23(32)28-15-8- 9-26-11-15/h1-7,10,12,15, 26,31H,8-9,11H2,(H,28,32) (H,27,29,30)/t15-/m1/s1; UKMBVWVIQHGQEM-OAHLLOKOSA-N |
c1cc(c(c(c1)Cl)Cl)S(=O)(=O)Nc2ccc(cc2)c3 cc(c4c[nH]nc4n3)C(=O)N[C@@H]5CCNC5; Clc1 cccc(c1Cl)[S](=O)(=O)Nc2ccc(cc2)c3cc(C(= O)N[C@@H]4CCNC4)c5c[nH]nc5n3; c1cc(c(c(c 1)Cl)Cl)S(=O)(=O)Nc2ccc(cc2)c3cc(c4c[nH] nc4n3)C(=O)NC5CCNC5; Clc1cccc(c1Cl)[S](= O)(=O)Nc2ccc(cc2)c3cc(C(=O)N[CH]4CCNC4)c 5c[nH]nc5n3 |
6-[4-[[2,3-bis(chloranyl)phenyl]sulfonylamino]phenyl]-~{N}-[(3~{R})-pyrrolidin-3-yl]-2~{H}-pyrazolo[3,4-b]pyridine-4-carboxamide |
| 10094 |  86I |
4 | C25 H22 N8 S | InChI=1S/C25H22N8S/c1-3-6 -21-27-22-15(2)11-12-33(2 4(22)28-21)14-16-9-10-19- 20(13-16)34-25(26-19)18-8 -5-4-7-17(18)23-29-31-32- 30-23/h4-5,7-13H,3,6,14H2 ,1-2H3,(H,29,30,31,32); LGDMZWWVVLGYPR-UHFFFAOYSA-N |
CCCc1nc2n(Cc3ccc4nc(sc4c3)c5ccccc5c6[nH] nnn6)ccc(C)c2n1; CCCc1nc-2c(ccn(c2n1)Cc3 ccc4c(c3)sc(n4)c5ccccc5c6[nH]nnn6)C |
6-[(7-methyl-2-propyl-imidazo[4,5-b]pyridin-4-yl)methyl]-2-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1,3-benzothiazole |
| 10095 |  86J ZINC000074543029 |
1 | C8 H8 F N3 | InChI=1S/C8H8FN3/c1-5-8(1 0)12-4-6(9)2-3-7(12)11-5/ h2-4H,10H2,1H3; OBTLIUIWHZQYAC-UHFFFAOYSA-N |
Cc1c(n2cc(ccc2n1)F)N; Cc1nc2ccc(F)cn2c1N ; c1(n2c(nc1C)ccc(F)c2)N |
6-fluoro-2-methylimidazo[1,2-a]pyridin-3-amine |
| 10096 |  86K ZINC000064458195 |
3 | C21 H22 N4 O | InChI=1S/C21H22N4O/c1-24( 17-6-3-2-4-7-17)15-20(26) 25-12-9-16(10-13-25)19-14 -23-21-18(19)8-5-11-22-21 /h2-9,11,14H,10,12-13,15H 2,1H3,(H,22,23); YVJWZSCNKWKWOS-UHFFFAOYSA-N |
O=C(CN(C)c1ccccc1)N1CC=C(CC1)c1c[NH]c2nc ccc12; CN(CC(=O)N1CCC(=CC1)c2c[nH]c3c2cc cn3)c4ccccc4; CN(CC(=O)N1CCC(=CC1)c2c[nH ]c3ncccc23)c4ccccc4 |
2-[methyl(phenyl)amino]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydropyridin-1(2H)-yl]ethan-1-one |
| 10097 |  86L CHEMBL4117551 ZINC000042303273 |
1 | C10 H14 Cl N O | InChI=1S/C10H14ClNO/c1-7( 2)13-10-4-3-8(6-12)5-9(10 )11/h3-5,7H,6,12H2,1-2H3; IMVIKRQERQOQKJ-UHFFFAOYSA-N |
CC(C)Oc1ccc(cc1Cl)CN; CC(C)Oc1ccc(CN)cc1 Cl |
(3-chloranyl-4-propan-2-yloxy-phenyl)methanamine |
| 10098 |  86M CHEMBL4094068 ZINC000145941643 |
2 | C15 H13 N3 O3 | InChI=1S/C15H13N3O3/c1-20 -14-7-12(9-19)13(8-17-14) 21-10-11-3-2-5-18-6-4-16- 15(11)18/h2-9H,10H2,1H3; XSXGYUKSWKGACV-UHFFFAOYSA-N |
COc1cc(c(cn1)OCc2cccn3c2ncc3)C=O; COc1cc (C=O)c(OCc2cccn3ccnc23)cn1; c2cn3ccnc3c( COc1cnc(OC)cc1C=O)c2 |
5-[(imidazo[1,2-a]pyridin-8-yl)methoxy]-2-methoxypyridine-4-carbaldehyde |
| 10099 |  86N |
0 | C15 H17 N6 O10 P | InChI=1S/C15H17N6O10P/c16 -6(15(25)26)1-2-8(22)31-3 2(27,28)29-3-7-10(23)11(2 4)14(30-7)21-5-20-9-12(17 )18-4-19-13(9)21/h4-6,23- 24H,1-3,16H2,(H,25,26)(H, 27,28)(H2,17,18,19)/t6-/m 0/s1; GJGJYVIFESYGRN-LURJTMIESA-N |
N[C@@H](CCC(=O)O[P](O)(=O)OCc1oc(n2cnc3c (N)ncnc23)c(O)c1O)C(O)=O; c1nc(c2c(n1)n( cn2)c3c(c(c(o3)COP(=O)(O)OC(=O)CC[C@@H]( C(=O)O)N)O)O)N; c1nc(c2c(n1)n(cn2)c3c(c( c(o3)COP(=O)(O)OC(=O)CCC(C(=O)O)N)O)O)N; N[CH](CCC(=O)O[P](O)(=O)OCc1oc(n2cnc3c( N)ncnc23)c(O)c1O)C(O)=O |
(2S)-5-[[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)furan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-2-azanyl-5-oxidanylidene-pentanoic acid |
| 10100 |  86P CHEMBL448348 |
0 | C20 H28 N10 O21 P4 | InChI=1S/C20H28N10O21P4/c 21-19-25-13-7(15(35)27-19 )23-3-29(13)17-11(33)9(31 )5(47-17)1-45-52(37,38)49 -54(41,42)51-55(43,44)50- 53(39,40)46-2-6-10(32)12( 34)18(48-6)30-4-24-8-14(3 0)26-20(22)28-16(8)36/h3- 6,9-12,17-18,31-34H,1-2H2 ,(H,37,38)(H,39,40)(H,41, 42)(H,43,44)(H3,21,25,27, 35)(H3,22,26,28,36)/t5-,6 -,9-,10-,11-,12-,17-,18-/ m1/s1; OLGWXCQXRSSQPO-MHARETSRSA-N |
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P] (O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O) OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C( =O)NC(=Nc56)N)[C@@H](O)[C@H]3O; c1nc2c(n 1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O) OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H ]([C@H]([C@@H](O4)n5cnc6c5N=C(NC6=O)N)O) O)O)O)N=C(NC2=O)N; c1nc2c(n1C3C(C(C(O3)C OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4 C(C(C(O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O)N=C (NC2=O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH ](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P] (O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6 C(=O)NC(=Nc56)N)[CH](O)[CH]3O |
[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate |
| 10101 |  86Q DB04069 |
1 | C12 H11 N3 | InChI=1S/C12H11N3/c13-11- 7-9-6-5-8-3-1-2-4-10(8)12 (9)15-14-11/h1-4,7H,5-6H2 ,(H2,13,14); QKVREUJWFZJEJK-UHFFFAOYSA-N |
Nc1cc2CCc3ccccc3c2nn1; c1ccc-2c(c1)CCc3c 2nnc(c3)N |
5,6-Dihydro-benzo[H]cinnolin-3-ylamine |
| 10102 |  86S ZINC000085552169 |
0 | C20 H26 N10 O15 P2 | InChI=1S/C20H26N10O15P2/c 21-19-25-13-7(15(35)27-19 )23-3-29(13)17-11(33)9(31 )5(43-17)1-41-46(37,38)45 -47(39,40)42-2-6-10(32)12 (34)18(44-6)30-4-24-8-14( 30)26-20(22)28-16(8)36/h3 -6,9-12,17-18,31-34H,1-2H 2,(H,37,38)(H,39,40)(H3,2 1,25,27,35)(H3,22,26,28,3 6)/t5-,6-,9-,10-,11-,12-, 17-,18-/m1/s1; LFEYGVXBDRXHGF-MHARETSRSA-N |
P(OP(O)(OCC1C(O)C(O)C(O1)n2cnc3c2N=C(NC3 =O)N)=O)(O)(=O)OCC6OC(n5c4N=C(NC(=O)c4nc 5)N)C(C6O)O; c1nc2c(n1[C@H]3[C@@H]([C@@H ]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[ C@H]([C@H]([C@@H](O4)n5cnc6c5N=C(NC6=O)N )O)O)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(=O) N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O) OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C( =O)NC(=Nc56)N)[C@@H](O)[C@H]3O; c1nc2c(n 1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C (O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O)N=C(NC2= O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[ P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O) [CH]4O)n5cnc6C(=O)NC(=Nc56)N)[CH](O)[CH] 3O |
[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
| 10103 |  86T |
2 | C19 H17 Cl N6 O2 | InChI=1S/C19H17ClN6O2/c1- 13-4-3-5-18(26-19(27)24(2 )22-23-26)17(13)12-28-16- 10-21-25(11-16)15-8-6-14( 20)7-9-15/h3-11H,12H2,1-2 H3; BIKREOLTHZCLJJ-UHFFFAOYSA-N |
CN1N=NN(C1=O)c2cccc(C)c2COc3cnn(c3)c4ccc (Cl)cc4; Cc1cccc(c1COc2cnn(c2)c3ccc(cc3) Cl)N4C(=O)N(N=N4)C |
metyltetraprole; 44WE6KNK7M |
| 10104 |  86U |
4 | C16 H17 F2 N3 O2 | InChI=1S/C16H17F2N3O2/c17 -11-7-10-14(8-12(11)18)20 -9-21(16(10)23)6-2-3-13-1 5(22)4-1-5-19-13/h7-9,13, 19H,1-6H2/t13-/m1/s1; AULNDINGOXSVFS-CYBMUJFWSA-N |
c1c2c(cc(c1F)F)N=CN(C2=O)CCC[C@@H]3C(=O) CCCN3; Fc1cc2N=CN(CCC[CH]3NCCCC3=O)C(=O) c2cc1F; Fc1cc2N=CN(CCC[C@H]3NCCCC3=O)C(= O)c2cc1F; c1c2c(cc(c1F)F)N=CN(C2=O)CCCC3 C(=O)CCCN3 |
6,7-bis(fluoranyl)-3-[3-[(2R)-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one |
| 10105 |  86V |
2 | C29 H31 N O4 | InChI=1S/C29H31NO4/c1-19- 13-14-30(18-19)15-16-33-2 5-10-5-22(6-11-25)29-28(2 1-3-7-23(31)8-4-21)20(2)2 6-12-9-24(32)17-27(26)34- 29/h3-12,17,19,29,31-32H, 13-16,18H2,1-2H3/t19-,29- /m0/s1; KDVXAPCZVZMPMU-SLQAJWMNSA-N |
C[CH]1CCN(CCOc2ccc(cc2)[CH]3Oc4cc(O)ccc4 C(=C3c5ccc(O)cc5)C)C1; C[C@H]1CCN(CCOc2c cc(cc2)[C@@H]3Oc4cc(O)ccc4C(=C3c5ccc(O)c c5)C)C1; C[C@H]1CCN(C1)CCOc2ccc(cc2)[C@H ]3C(=C(c4ccc(cc4O3)O)C)c5ccc(cc5)O; C1C( C)CCN1CCOc2ccc(cc2)C4Oc3c(ccc(c3)O)C(C)= C4c5ccc(O)cc5; CC1CCN(C1)CCOc2ccc(cc2)C3 C(=C(c4ccc(cc4O3)O)C)c5ccc(cc5)O |
(2S)-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-2H-1-benzopyran-7-ol |
| 10106 |  86W CHEMBL3697617 DB14899 |
1 | C19 H16 F3 N3 O3 | InChI=1S/C19H16F3N3O3/c1- 10-9-12(28-17-14(19(20,21 )22)5-4-8-23-17)6-7-13(10 )15-11(2)16(26)24-18(27)2 5(15)3/h4-9H,1-3H3,(H,24, 26,27); AKQXQLUNFKDZBN-UHFFFAOYSA-N |
Cc1cc(ccc1C2=C(C(=O)NC(=O)N2C)C)Oc3c(ccc n3)C(F)(F)F; CN1C(=O)NC(=O)C(=C1c2ccc(Oc 3ncccc3C(F)(F)F)cc2C)C |
1,5-dimethyl-6-[2-methyl-4-[3-(trifluoromethyl)pyridin-2-yl]oxy-phenyl]pyrimidine-2,4-dione; Tavapadon |
| 10107 |  86X |
4 | C16 H17 Cl F N3 O2 | InChI=1S/C16H17ClFN3O2/c1 7-11-7-10-14(8-12(11)18)2 0-9-21(16(10)23)6-2-3-13- 15(22)4-1-5-19-13/h7-9,13 ,19H,1-6H2/t13-/m1/s1; AAHVYVICLLIXKC-CYBMUJFWSA-N |
c1c2c(cc(c1Cl)F)N=CN(C2=O)CCCC3C(=O)CCCN 3; c1c2c(cc(c1Cl)F)N=CN(C2=O)CCC[C@@H]3C (=O)CCCN3; Fc1cc2N=CN(CCC[CH]3NCCCC3=O)C (=O)c2cc1Cl; Fc1cc2N=CN(CCC[C@H]3NCCCC3= O)C(=O)c2cc1Cl |
6-chloranyl-7-fluoranyl-3-[3-[(2R)-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one |
| 10108 |  86Y CHEMBL5280976 |
2 | C29 H31 N O4 | InChI=1S/C29H31NO4/c1-19- 13-14-30(18-19)15-16-33-2 5-10-5-22(6-11-25)29-28(2 1-3-7-23(31)8-4-21)20(2)2 6-12-9-24(32)17-27(26)34- 29/h3-12,17,19,29,31-32H, 13-16,18H2,1-2H3/t19-,29+ /m1/s1; KDVXAPCZVZMPMU-XBBWARJSSA-N |
C[CH]1CCN(CCOc2ccc(cc2)[CH]3Oc4cc(O)ccc4 C(=C3c5ccc(O)cc5)C)C1; CC1CCN(C1)CCOc2cc c(cc2)C3C(=C(c4ccc(cc4O3)O)C)c5ccc(cc5)O ; C[C@@H]1CCN(CCOc2ccc(cc2)[C@@H]3Oc4cc( O)ccc4C(=C3c5ccc(O)cc5)C)C1; C1N(CCC1C)C COc2ccc(cc2)C4Oc3cc(ccc3C(=C4c5ccc(cc5)O )C)O; C[C@@H]1CCN(C1)CCOc2ccc(cc2)[C@H]3 C(=C(c4ccc(cc4O3)O)C)c5ccc(cc5)O |
(2S)-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-2H-1-benzopyran-7-ol |
| 10109 |  86Z ZINC000169743878 |
1 | C5 H6 B N O2 | InChI=1S/C5H6BNO2/c8-6(9) 5-3-1-2-4-7-5/h1-4,8-9H; UMLDUMMLRZFROX-UHFFFAOYSA-N |
B(c1ccccn1)(O)O; OB(O)c1ccccn1 | pyridin-2-ylboronic acid; 2-Pyridineboronic acid; Pyridine-2-boronic acid |
| 10110 |  870 CHEMBL205792 DB07270 ZINC000036241907 |
7 | C20 H15 Cl2 N3 O4 S | InChI=1S/C20H15Cl2N3O4S/c 1-28-14-9-15(11-3-2-4-13( 23)7-11)19-17(10-14)24-20 (29-19)25-30(26,27)18-8-1 2(21)5-6-16(18)22/h2-10H, 23H2,1H3,(H,24,25); GAYYMURZGLJDCT-UHFFFAOYSA-N |
COc1cc(c2c(c1)nc(o2)NS(=O)(=O)c3cc(ccc3C l)Cl)c4cccc(c4)N; COc1cc2nc(N[S](=O)(=O) c3cc(Cl)ccc3Cl)oc2c(c1)c4cccc(N)c4; Clc1 cc(c(Cl)cc1)S(=O)(=O)Nc2nc3cc(OC)cc(c3o2 )c4cccc(N)c4 |
N-[7-(3-AMINOPHENYL)-5-METHOXY-1,3-BENZOXAZOL-2-YL]-2,5-DICHLOROBENZENESULFONAMIDE |
| 10111 |  871 CHEMBL5907584 |
4 | C20 H20 N2 O2 | InChI=1S/C20H20N2O2/c1-13 (2)17-10-18(19(23)9-14(17 )7-8-21)20(24)22-11-15-5- 3-4-6-16(15)12-22/h3-6,9- 10,13,23H,7,11-12H2,1-2H3; BZEHHGZKLNMDRW-UHFFFAOYSA-N |
CC(C)c1cc(c(cc1CC#N)O)C(=O)N2Cc3ccccc3C2 ; CC(C)c1cc(c(O)cc1CC#N)C(=O)N2Cc3ccccc3 C2; c13ccccc1CN(C(c2cc(C(C)C)c(CC#N)cc2O )=O)C3 |
2-(5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylphenyl)acetonitrile; [4-(1,3-dihydro-2H-isoindole-2-carbonyl)-5-hydroxy-2-(propan-2-yl)phenyl]acetonitrile |
| 10112 |  872 CHEMBL217271 |
2 | C17 H19 F6 N3 O2 | InChI=1S/C17H19F6N3O2/c18 -11-7-13(20)12(19)5-9(11) 4-10(24)6-15(27)26-3-1-2- 25-16(28)14(26)8-17(21,22 )23/h5,7,10,14H,1-4,6,8,2 4H2,(H,25,28)/t10-,14?/m1 /s1; RMDAPSXWBVPVOG-IAPIXIRKSA-N |
c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCCNC(=O )C2CC(F)(F)F)N; N[C@@H](CC(=O)N1CCCNC(=O )[C@H]1CC(F)(F)F)Cc2cc(F)c(F)cc2F; O=C(N 1C(C(=O)NCCC1)CC(F)(F)F)CC(N)Cc2cc(F)c(F )cc2F; N[CH](CC(=O)N1CCCNC(=O)[CH]1CC(F) (F)F)Cc2cc(F)c(F)cc2F; c1c(c(cc(c1F)F)F) CC(CC(=O)N2CCCNC(=O)C2CC(F)(F)F)N |
(3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-(2,2,2-TRIFLUOROETHYL)-1,4-DIAZEPAN-2-ONE |
| 10113 |  873 |
4 | C16 H21 N3 O3 | InChI=1S/C16H21N3O3/c20-1 1(8-14-15(21)6-3-7-17-14) 9-19-10-18-13-5-2-1-4-12( 13)16(19)22/h1-2,4-5,10-1 1,14-15,17,20-21H,3,6-9H2 /t11-,14-,15-/m1/s1; QGNITGLZWOVTKR-KCPJHIHWSA-N |
c1ccc2c(c1)C(=O)N(C=N2)C[C@@H](C[C@@H]3[ C@@H](CCCN3)O)O; O[CH](C[CH]1NCCC[CH]1O) CN2C=Nc3ccccc3C2=O; O[C@H](C[C@H]1NCCC[C @H]1O)CN2C=Nc3ccccc3C2=O; c1ccc2c(c1)C(= O)N(C=N2)CC(CC3C(CCCN3)O)O |
3-[(2R)-2-oxidanyl-3-[(2R,3R)-3-oxidanylpiperidin-2-yl]propyl]quinazolin-4-one |
| 10114 |  874 CHEMBL6063109 |
4 | C19 H21 N O4 | InChI=1S/C19H21NO4/c1-11( 2)14-7-15(18(23)16(10-21) 17(14)22)19(24)20-8-12-5- 3-4-6-13(12)9-20/h3-7,11, 21-23H,8-10H2,1-2H3; IODZYBOPABZETN-UHFFFAOYSA-N |
CC(C)c1cc(c(O)c(CO)c1O)C(=O)N2Cc3ccccc3C 2; CC(C)c1cc(c(c(c1O)CO)O)C(=O)N2Cc3cccc c3C2; C1N(Cc2c1cccc2)C(c3cc(c(c(c3O)CO)O )C(C)C)=O |
(2,4-Dihydroxy-3-(hydroxymethyl)-5-isopropylphenyl)(isoindolin-2-yl)methanone; (1,3-dihydro-2H-isoindol-2-yl)[2,4-dihydroxy-3-(hydroxymethyl)-5-(propan-2-yl)phenyl]methanone |
| 10115 |  875 |
6 | C15 H26 N6 O13 P2 | InChI=1S/C15H26N6O13P2/c1 6-1-6(22)10(24)7(23)2-31- 35(27,28)34-36(29,30)32-3 -8-11(25)12(26)15(33-8)21 -5-20-9-13(17)18-4-19-14( 9)21/h4-8,10-12,15,22-26H ,1-3,16H2,(H,27,28)(H,29, 30)(H2,17,18,19)/t6-,7+,8 +,10-,11+,12+,15+/m0/s1; JFHZDRWPWXRIBP-AOOZFPJJSA-N |
NC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[ P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O )n2cnc3c(N)ncnc23; NC[CH](O)[CH](O)[CH]( O)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([C H](O)[CH]1O)n2cnc3c(N)ncnc23; c1nc(c2c(n 1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP (=O)(O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN)O )O)O)O)O)N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3 )COP(=O)(O)OP(=O)(O)OCC(C(C(CN)O)O)O)O)O )N |
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5-azanyl-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate |
| 10116 |  876 CHEMBL319516 DB02336 ZINC000026739713 |
1 | C30 H35 N3 O9 P2 | InChI=1S/C30H35N3O9P2/c1- 20(34)31-26(17-22-12-15-2 7(43(37,38)39)28(18-22)44 (40,41)42)29(35)32-25-9-5 -6-16-33(30(25)36)19-21-1 0-13-24(14-11-21)23-7-3-2 -4-8-23/h2-4,7-8,10-15,18 ,25-26H,5-6,9,16-17,19H2, 1H3,(H,31,34)(H,32,35)(H2 ,37,38,39)(H2,40,41,42)/t 25-,26-/m0/s1; WCMLXBUNHNAMNH-UIOOFZCWSA-N |
CC(=O)N[CH](Cc1ccc(c(c1)[P](O)(O)=O)[P]( O)(O)=O)C(=O)N[CH]2CCCCN(Cc3ccc(cc3)c4cc ccc4)C2=O; CC(=O)N[C@@H](Cc1ccc(c(c1)P(= O)(O)O)P(=O)(O)O)C(=O)N[C@H]2CCCCN(C2=O) Cc3ccc(cc3)c4ccccc4; O=P(O)(O)c1ccc(cc1P (=O)(O)O)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3cc c(c2ccccc2)cc3)CCCC4; CC(=O)NC(Cc1ccc(c( c1)P(=O)(O)O)P(=O)(O)O)C(=O)NC2CCCCN(C2= O)Cc3ccc(cc3)c4ccccc4; CC(=O)N[C@@H](Cc1 ccc(c(c1)[P](O)(O)=O)[P](O)(O)=O)C(=O)N[ C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O |
N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-YL]-3,4-DIPHOSPHONOPHENYLALANINAMIDE; RU83876 |
| 10117 |  877 CHEMBL382639 DB07272 ZINC000014960080 |
2 | C18 H19 Br N4 O4 | InChI=1S/C18H19BrN4O4/c1- 4-27-18-11(9-20)13(21)8-1 6(23-18)22-17(24)6-10-5-1 5(26-3)12(19)7-14(10)25-2 /h5,7-8H,4,6H2,1-3H3,(H3, 21,22,23,24); GKODDLYLEKSDJL-UHFFFAOYSA-N |
CCOc1c(c(cc(n1)NC(=O)Cc2cc(c(cc2OC)Br)OC )N)C#N; Brc1c(OC)cc(c(OC)c1)CC(=O)Nc2nc( OCC)c(C#N)c(c2)N; CCOc1nc(NC(=O)Cc2cc(OC )c(Br)cc2OC)cc(N)c1C#N |
N-(4-AMINO-5-CYANO-6-ETHOXYPYRIDIN-2-YL)-2-(4-BROMO-2,5-DIMETHOXYPHENYL)ACETAMIDE |
| 10118 |  878 CHEMBL336908 DB02662 ZINC000002046846 |
1 | C9 H6 I N O5 | InChI=1S/C9H6INO5/c10-4-1 -2-6(5(3-4)8(13)14)11-7(1 2)9(15)16/h1-3H,(H,11,12) (H,13,14)(H,15,16); SHSWHSQPJKMCPN-UHFFFAOYSA-N |
c1cc(c(cc1I)C(=O)O)NC(=O)C(=O)O; Ic1cc(c (NC(=O)C(=O)O)cc1)C(=O)O; OC(=O)C(=O)Nc1 ccc(I)cc1C(O)=O |
5-IODO-2-(OXALYL-AMINO)-BENZOIC ACID; NOVO NORDISK A/S COMPOUND |
| 10119 |  879 CHEMBL1091999 ZINC000035820899 |
1 | C26 H20 Cl N5 O | InChI=1S/C26H20ClN5O/c27- 23-6-2-1-5-22(23)25-13-12 -24(32(25)16-19-4-3-7-26( 28)31-19)18-8-10-20(11-9- 18)33-21-14-29-17-30-15-2 1/h1-15,17H,16H2,(H2,28,3 1); MNZJYJDKCYJKMU-UHFFFAOYSA-N |
c1ccc(c(c1)c2ccc(n2Cc3cccc(n3)N)c4ccc(cc 4)Oc5cncnc5)Cl; Nc1cccc(Cn2c(ccc2c3ccccc 3Cl)c4ccc(Oc5cncnc5)cc4)n1 |
6-({2-(2-chlorophenyl)-5-[4-(pyrimidin-5-yloxy)phenyl]-1H-pyrrol-1-yl}methyl)pyridin-2-amine |
| 10120 |  87A CHEMBL4748407 |
4 | C49 H58 F N9 O7 S | InChI=1S/C49H58FN9O7S/c1- 30-42(67-29-53-30)32-11-1 2-33(26-52-45(62)39-24-34 (60)28-59(39)46(63)43(48( 2,3)4)54-47(64)49(50)15-1 6-49)41(23-32)66-22-21-65 -35-13-9-31(10-14-35)27-5 7-17-19-58(20-18-57)38-25 -37(55-56-44(38)51)36-7-5 -6-8-40(36)61/h5-14,23,25 ,29,34,39,43,60-61H,15-22 ,24,26-28H2,1-4H3,(H2,51, 56)(H,52,62)(H,54,64)/t34 -,39+,43-/m1/s1; IVARZBJJMMUJHI-SQKKEFIPSA-N |
Cc1c(scn1)c2ccc(c(c2)OCCOc3ccc(cc3)CN4CC N(CC4)c5cc(nnc5N)c6ccccc6O)CNC(=O)[C@@H] 7C[C@H](CN7C(=O)[C@H](C(C)(C)C)NC(=O)C8( CC8)F)O; Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH] (O)CN3C(=O)[CH](NC(=O)C4(F)CC4)C(C)(C)C) c(OCCOc5ccc(CN6CCN(CC6)c7cc(nnc7N)c8cccc c8O)cc5)c2; Cc1ncsc1c2ccc(CNC(=O)[C@@H]3 C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4(F)CC4) C(C)(C)C)c(OCCOc5ccc(CN6CCN(CC6)c7cc(nnc 7N)c8ccccc8O)cc5)c2; Cc1c(scn1)c2ccc(c(c 2)OCCOc3ccc(cc3)CN4CCN(CC4)c5cc(nnc5N)c6 ccccc6O)CNC(=O)C7CC(CN7C(=O)C(C(C)(C)C)N C(=O)C8(CC8)F)O; FC1(CC1)C(=O)NC(C(=O)N1 CC(O)CC1C(=O)NCc1ccc(cc1OCCOc1ccc(CN2CCN (CC2)c2cc(nnc2N)c2ccccc2O)cc1)c1scnc1C)C (C)(C)C |
N-(1-fluorocyclopropane-1-carbonyl)-3-methyl-L-valyl-(4R)-N-{[2-{2-[4-({4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl}methyl)phenoxy]ethoxy}-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-4-hydroxy-L-prolinamide; ACBi1 |
| 10121 |  87B ZINC000176582244 |
3 | C17 H17 N3 O2 S | InChI=1S/C17H17N3O2S/c21- 23(22,14-7-2-1-3-8-14)20- 13-9-10-15-16(11-13)19-17 (18-15)12-5-4-6-12/h1-3,7 -12,20H,4-6H2,(H,18,19); JZOKLZGVRONABT-UHFFFAOYSA-N |
c1ccc(cc1)S(=O)(=O)Nc2ccc3c(c2)nc([nH]3) C4CCC4; O=[S](=O)(Nc1ccc2[nH]c(nc2c1)C3C CC3)c4ccccc4 |
N-(2-cyclobutyl-1H-1,3-benzodiazol-5-yl)benzenesulfonamide |
| 10122 |  87C |
4 | C16 H23 N3 O3 | InChI=1S/C16H23N3O3/c20-1 1(8-14-15(21)6-3-7-17-14) 9-19-10-18-13-5-2-1-4-12( 13)16(19)22/h10,14-15,17, 21H,1-9H2/t14-,15-/m1/s1; ZMMDIKHKFCGQDK-HUUCEWRRSA-N |
C1CCC2=C(C1)C(=O)N(C=N2)CC(=O)C[C@@H]3[C @@H](CCCN3)O; O[C@@H]1CCCN[C@@H]1CC(=O)C N2C=NC3=C(CCCC3)C2=O; O[CH]1CCCN[CH]1CC( =O)CN2C=NC3=C(CCCC3)C2=O; C1CCC2=C(C1)C( =O)N(C=N2)CC(=O)CC3C(CCCN3)O |
3-[2-oxidanylidene-3-[(2R,3R)-3-oxidanylpiperidin-2-yl]propyl]-5,6,7,8-tetrahydroquinazolin-4-one |
| 10123 |  87D CHEMBL4091093 |
2 | C20 H20 N2 O5 S | InChI=1S/C20H20N2O5S/c1-2 2-13-17(19(26-2)12-20(22) 23)16-11-14(21-28(3,24)25 )9-10-18(16)27-15-7-5-4-6 -8-15/h4-13,21H,1-3H3; RHNWTJMCFPHSQX-UHFFFAOYSA-N |
CN1C=C(C(=CC1=O)OC)c2cc(ccc2Oc3ccccc3)NS (=O)(=O)C; COC1=CC(=O)N(C)C=C1c2cc(N[S]( C)(=O)=O)ccc2Oc3ccccc3; C=3C(N(C)C=C(c1c (ccc(c1)NS(C)(=O)=O)Oc2ccccc2)C=3OC)=O |
N-[3-(4-methoxy-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-4-phenoxyphenyl]methanesulfonamide |
| 10124 |  87E |
2 | C23 H36 N4 O21 P2 | InChI=1S/C23H36N4O21P2/c1 -8(19(35)25-10(5-28)21(36 )37)44-18-14(24-9(2)30)22 (46-11(6-29)16(18)33)47-5 0(41,42)48-49(39,40)43-7- 12-15(32)17(34)20(45-12)2 7-4-3-13(31)26-23(27)38/h 3-4,8,10-12,14-18,20,22,2 8-29,32-34H,5-7H2,1-2H3,( H,24,30)(H,25,35)(H,36,37 )(H,39,40)(H,41,42)(H,26, 31,38)/t8-,10+,11-,12-,14 -,15-,16-,17-,18-,20-,22- /m1/s1; IACRIBHKJKCIBJ-KWWGHZHGSA-N |
C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O[P](O) (=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2 O)N3C=CC(=O)NC3=O)[CH]1NC(C)=O)C(=O)N[CH ](CO)C(O)=O; CC(C(=O)NC(CO)C(=O)O)OC1C(C (OC(C1O)CO)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O 2)N3C=CC(=O)NC3=O)O)O)NC(=O)C; C[C@H](C( =O)N[C@@H](CO)C(=O)O)O[C@@H]1[C@H]([C@H] (O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC [C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)N C3=O)O)O)NC(=O)C; C[C@@H](O[C@H]1[C@H](O )[C@@H](CO)O[C@H](O[P](O)(=O)O[P](O)(=O) OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(= O)NC3=O)[C@@H]1NC(C)=O)C(=O)N[C@@H](CO)C (O)=O |
(2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-6-(hydroxymethyl)-5-oxidanyl-oxan-4-yl]oxypropanoyl]amino]-3-oxidanyl-propanoic acid; Uridine-5'-diphosphate-n-acetylmuramoyl-L-Serine |
| 10125 |  87F CHEMBL4529460 |
4 | C16 H19 N3 O2 | InChI=1S/C16H19N3O2/c20-1 5-8-3-9-17-14(15)7-4-10-1 9-11-18-13-6-2-1-5-12(13) 16(19)21/h1-2,5-6,11,14,1 7H,3-4,7-10H2/t14-/m1/s1; QJHHYCHORSWZHW-CQSZACIVSA-N |
O=C1CCCN[CH]1CCCN2C=Nc3ccccc3C2=O; c1ccc 2c(c1)C(=O)N(C=N2)CCCC3C(=O)CCCN3; O=C1C CCN[C@@H]1CCCN2C=Nc3ccccc3C2=O; c1ccc2c( c1)C(=O)N(C=N2)CCC[C@@H]3C(=O)CCCN3 |
3-[3-[(2R)-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one |
| 10126 |  87G CHEMBL4096183 |
2 | C22 H19 F2 N3 O4 S | InChI=1S/C22H19F2N3O4S/c1 -3-32(29,30)26-14-5-7-19( 31-20-6-4-13(23)10-18(20) 24)16(11-14)17-12-27(2)21 -15(17)8-9-25-22(21)28/h4 -12,26H,3H2,1-2H3,(H,25,2 8); RWDOZZPKEZJESZ-UHFFFAOYSA-N |
c1cc(c(cc1F)F)Oc2c(cc(cc2)NS(CC)(=O)=O)c 4cn(C)c3c4C=CNC3=O; CC[S](=O)(=O)Nc1ccc( Oc2ccc(F)cc2F)c(c1)c3cn(C)c4C(=O)NC=Cc34 ; CCS(=O)(=O)Nc1ccc(c(c1)c2cn(c3c2C=CNC3 =O)C)Oc4ccc(cc4F)F |
N-[4-(2,4-difluorophenoxy)-3-(1-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide |
| 10127 |  87H |
1 | C18 H15 F N2 O | InChI=1S/C18H15FN2O/c1-12 (13-6-4-7-15(19)9-13)18(2 2)21-17-11-20-10-14-5-2-3 -8-16(14)17/h2-12H,1H3,(H ,21,22)/t12-/m1/s1; YZVOKFXROIBJSM-GFCCVEGCSA-N |
C[C@@H](C(=O)Nc1cncc2ccccc12)c3cccc(F)c3 ; Fc1cccc(c1)C(C)C(=O)Nc1cncc2ccccc21; C [CH](C(=O)Nc1cncc2ccccc12)c3cccc(F)c3; C C(c1cccc(c1)F)C(=O)Nc2cncc3c2cccc3; C[C@ H](c1cccc(c1)F)C(=O)Nc2cncc3c2cccc3 |
(2R)-2-(3-fluorophenyl)-N-(isoquinolin-4-yl)propanamide |
| 10128 |  87I ZINC000002389622 |
4 | C6 H11 N O3 | InChI=1S/C6H11NO3/c1-7-3- 4(8)2-5(7)6(9)10/h4-5,8H, 2-3H2,1H3,(H,9,10)/t4-,5- /m1/s1; FMIPNAUMSPFTHK-RFZPGFLSSA-N |
CN1CC(CC1C(=O)O)O; CN1C[CH](O)C[CH]1C(O) =O; CN1C[C@H](O)C[C@@H]1C(O)=O; CN1C[C@@ H](C[C@@H]1C(=O)O)O |
(2R,4R)-1-methyl-4-hydroxyl-pyrrolidine-2-carboxylic acid |
| 10129 |  87J |
1 | C28 H22 Cl F3 N4 O4 S | InChI=1S/C28H22ClF3N4O4S/ c1-36-15-33-14-23(36)27(3 7,18-7-11-22(34-13-18)28( 30,31)32)17-6-10-21-20(12 -17)25(29)24(26(35-21)40- 2)16-4-8-19(9-5-16)41(3,3 8)39/h4-15,37H,1-3H3/t27- /m0/s1; GBSZBTDJEFDZLG-MHZLTWQESA-N |
COc1nc2ccc(cc2c(Cl)c1c3ccc(cc3)[S](C)(=O )=O)[C@](O)(c4ccc(nc4)C(F)(F)F)c5cncn5C; Cn1cncc1C(c2ccc3c(c2)c(c(c(n3)OC)c4ccc( cc4)S(=O)(=O)C)Cl)(c5ccc(nc5)C(F)(F)F)O; COc1nc2ccc(cc2c(Cl)c1c3ccc(cc3)[S](C)(= O)=O)[C](O)(c4ccc(nc4)C(F)(F)F)c5cncn5C; Cn1cncc1[C@](c2ccc3c(c2)c(c(c(n3)OC)c4c cc(cc4)S(=O)(=O)C)Cl)(c5ccc(nc5)C(F)(F)F )O; c1cc(ccc1c3c(c2cc(ccc2nc3OC)C(c4ccc( C(F)(F)F)nc4)(c5cncn5C)O)Cl)S(C)(=O)=O |
(S)-{4-chloro-2-methoxy-3-[4-(methylsulfonyl)phenyl]quinolin-6-yl}(1-methyl-1H-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol |
| 10130 |  87K CHEMBL1172909 ZINC000006920377 |
1 | C21 H42 O2 | InChI=1S/C21H42O2/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-16-17-18-19-20-21(22 )23/h2-20H2,1H3,(H,22,23); CKDDRHZIAZRDBW-UHFFFAOYSA-N |
CCCCCCCCCCCCCCCCCCCCC(=O)O; CCCCCCCCCCCC CCCCCCCCC(O)=O |
henicosanoic acid |
| 10131 |  87L ZINC000000111684 |
2 | C12 H11 N O2 | InChI=1S/C12H11NO2/c14-12 (15)11(13-8-4-5-9-13)10-6 -2-1-3-7-10/h1-9,11H,(H,1 4,15)/t11-/m0/s1; FNRJAIIHCKGTCV-NSHDSACASA-N |
c1ccc(cc1)C(C(=O)O)n2cccc2; c1ccc(cc1)[C @@H](C(=O)O)n2cccc2; OC(=O)[CH](n1cccc1) c2ccccc2; OC(=O)[C@@H](n1cccc1)c2ccccc2 |
(2S)-2-phenyl-2-pyrrol-1-yl-ethanoic acid |
| 10132 |  87M CHEMBL4064625 |
1 | C21 H20 N4 O4 S | InChI=1S/C21H20N4O4S/c1-3 -30(27,28)25-14-9-10-18(2 9-15-7-5-4-6-8-15)16(11-1 4)20-17-12-22-24-21(26)19 (17)13(2)23-20/h4-12,23,2 5H,3H2,1-2H3,(H,24,26); YYFWVXHZOKCWDD-UHFFFAOYSA-N |
CCS(=O)(=O)Nc1ccc(c(c1)c2c3c(c([nH]2)C)C (=O)NN=C3)Oc4ccccc4; CC[S](=O)(=O)Nc1ccc (Oc2ccccc2)c(c1)c3[nH]c(C)c4C(=O)NN=Cc34 ; c1cc(c(cc1NS(CC)(=O)=O)c3c2C=NNC(c2c(n 3)C)=O)Oc4ccccc4 |
N-[3-(7-methyl-1-oxo-2,6-dihydro-1H-pyrrolo[3,4-d]pyridazin-5-yl)-4-phenoxyphenyl]ethanesulfonamide |
| 10133 |  87N |
1 | C18 H29 N3 O15 P2 | InChI=1S/C18H29N3O15P2/c1 -7-5-21(18(27)20-16(7)26) 12-4-10(23)11(34-12)6-32- 37(28,29)36-38(30,31)35-1 7-15(25)13(19-9(3)22)14(2 4)8(2)33-17/h5,8,10-15,17 ,23-25H,4,6H2,1-3H3,(H,19 ,22)(H,28,29)(H,30,31)(H, 20,26,27)/t8-,10+,11-,12- ,13+,14-,15-,17-/m1/s1; CWQDRZJUANNJKC-NMSPNFBVSA-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[C@@H](O2) N3C=C(C(=O)NC3=O)C)O)O)NC(=O)C)O; C[C@H] 1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[ C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H]( O)[C@@H](NC(C)=O)[C@@H]1O; CC1C(C(C(C(O1 )OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(= O)NC3=O)C)O)O)NC(=O)C)O; C[CH]1O[CH](O[P ](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O) N3C=C(C)C(=O)NC3=O)[CH](O)[CH](NC(C)=O)[ CH]1O; CC1=CN(C(=O)NC1=O)C1CC(O)C(O1)COP (=O)(O)OP(=O)(O)OC1OC(C)C(O)C(NC(C)=O)C1 O |
[(2~{R},3~{R},4~{S},5~{S},6~{R})-4-acetamido-6-methyl-3,5-bis(oxidanyl)oxan-2-yl] [[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate |
| 10134 |  87O ZINC000116928535 |
2 | C16 H33 O5 P | InChI=1S/C16H33O5P/c1-2-3 -4-5-6-7-8-9-10-11-12-13- 14-15-16(17)21-22(18,19)2 0/h2-15H2,1H3,(H2,18,19,2 0); KUIJPSLAGAQZTC-UHFFFAOYSA-N |
CCCCCCCCCCCCCCCC(=O)OP(=O)(O)O; CCCCCCCC CCCCCCCC(=O)O[P](O)(O)=O |
phosphono hexadecanoate |
| 10135 |  87P CHEMBL4063051 |
1 | C22 H22 N2 O4 S | InChI=1S/C22H22N2O4S/c1-1 4-21-17(9-6-10-19(21)25)2 2(23-14)18-13-15(24-29(2, 26)27)11-12-20(18)28-16-7 -4-3-5-8-16/h3-5,7-8,11-1 3,23-24H,6,9-10H2,1-2H3; GZFJPALDEYOFHA-UHFFFAOYSA-N |
c1cc(c(cc1NS(C)(=O)=O)c2nc(c3c2CCCC3=O)C )Oc4ccccc4; Cc1c2c(c([nH]1)c3cc(ccc3Oc4c cccc4)NS(=O)(=O)C)CCCC2=O; Cc1[nH]c(c2CC CC(=O)c12)c3cc(N[S](C)(=O)=O)ccc3Oc4cccc c4 |
N-[3-(3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindol-1-yl)-4-phenoxyphenyl]methanesulfonamide |
| 10136 |  87Q CHEMBL1237122 DB19356 ZINC000016343305 |
1 | C21 H36 O5 | InChI=1S/C21H36O5/c1-3-4- 9-13-21(2,26)14-12-17-16( 18(22)15-19(17)23)10-7-5- 6-8-11-20(24)25/h5,7,12,1 4,16-19,22-23,26H,3-4,6,8 -11,13,15H2,1-2H3,(H,24,2 5)/b7-5-,14-12+/t16-,17-, 18+,19-,21+/m1/s1; DLJKPYFALUEJCK-IIELGFQLSA-N |
CCCCC[C](C)(O)C=C[CH]1[CH](O)C[CH](O)[CH ]1CC=CCCCC(O)=O; CCCCCC(C)(C=CC1C(CC(C1C C=CCCCC(=O)O)O)O)O; CCCCC[C@@](C)(/C=C/[ C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O )O)O)O)O; CCCCC[C@](C)(O)\C=C\[C@H]1[C@H ](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O |
Z-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-methyl-3-oxidanyl-oct-1-enyl]-3,5-bis(oxidanyl)cyclopentyl]hept-5-enoic acid; 7-[3,5-Dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid |
| 10137 |  87R CHEMBL4059831 |
6 | C18 H17 F3 N4 O2 | InChI=1S/C18H17F3N4O2/c1- 3-15(12-4-6-13(7-5-12)27- 18(19,20)21)24-17(26)14-9 -23-25-10-11(2)8-22-16(14 )25/h4-10,15H,3H2,1-2H3,( H,24,26)/t15-/m1/s1; CXEGBNQZVKLHTO-OAHLLOKOSA-N |
CC[CH](NC(=O)c1cnn2cc(C)cnc12)c3ccc(OC(F )(F)F)cc3; CCC(c1ccc(cc1)OC(F)(F)F)NC(=O )c2cnn3c2ncc(c3)C; CC[C@H](c1ccc(cc1)OC( F)(F)F)NC(=O)c2cnn3c2ncc(c3)C; CC[C@@H]( NC(=O)c1cnn2cc(C)cnc12)c3ccc(OC(F)(F)F)c c3 |
6-methyl-N-[(1R)-1-[4-(trifluoromethyloxy)phenyl]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide |
| 10138 |  87S CHEMBL4098863 ZINC000226085864 |
1 | C18 H15 Cl N2 O2 | InChI=1S/C18H15ClN2O2/c1- 11-15(18(20)22)10-16(21-1 1)14-4-2-3-5-17(14)23-13- 8-6-12(19)7-9-13/h2-10,21 H,1H3,(H2,20,22); VYHWNVJEEBHTKR-UHFFFAOYSA-N |
c2c(c(c1cc(C(N)=O)c(n1)C)ccc2)Oc3ccc(cc3 )Cl; Cc1[nH]c(cc1C(N)=O)c2ccccc2Oc3ccc(C l)cc3; Cc1c(cc([nH]1)c2ccccc2Oc3ccc(cc3) Cl)C(=O)N |
5-[2-(4-chlorophenoxy)phenyl]-2-methyl-1H-pyrrole-3-carboxamide |
| 10139 |  87T ZINC000231375103 |
1 | C20 H19 N5 O2 | InChI=1S/C20H19N5O2/c1-25 -12-13(10-23-25)18-11-22- 19-7-6-16(8-17(18)19)27-1 5-4-2-14(3-5-15)24-20(26) 9-21/h2-8,10-12,22H,9,21H 2,1H3,(H,24,26); HGVGFSWIDYRBBA-UHFFFAOYSA-N |
Cn1cc(cn1)c2c[nH]c3c2cc(cc3)Oc4ccc(cc4)N C(=O)CN; O=C(Nc4ccc(Oc2ccc3ncc(c1cn(nc1) C)c3c2)cc4)CN; Cn1cc(cn1)c2c[nH]c3ccc(Oc 4ccc(NC(=O)CN)cc4)cc23 |
N-(4-{[3-(1-methyl-1H-pyrazol-4-yl)-1H-indol-5-yl]oxy}phenyl)glycinamide |
| 10140 |  87U CHEMBL2048720 ZINC000102987497 |
1 | C26 H23 F N4 O3 | InChI=1S/C26H23FN4O3/c1-2 6(2,3)23-19(28-14-29-23)1 3-21-25(34)30-20(24(33)31 -21)12-15-5-4-6-17(11-15) 22(32)16-7-9-18(27)10-8-1 6/h4-14H,1-3H3,(H,28,29)( H,30,34)(H,31,33)/b20-12- ,21-13-; PPBYGOIXJTYVGU-FDYZEBBJSA-N |
CC(C)(C)c1nc[nH]c1\C=C2/NC(=O)C(/NC2=O)= C/c3cccc(c3)C(=O)c4ccc(F)cc4; CC(C)(C)c1 c([nH]cn1)/C=C\2/C(=O)N/C(=C\c3cccc(c3)C (=O)c4ccc(cc4)F)/C(=O)N2; CC(C)(C)c1c([n H]cn1)C=C2C(=O)NC(=Cc3cccc(c3)C(=O)c4ccc (cc4)F)C(=O)N2; CC(C)(C)c1nc[nH]c1C=C2NC (=O)C(NC2=O)=Cc3cccc(c3)C(=O)c4ccc(F)cc4 |
(3Z,6Z)-3-[(4-tert-butyl-1H-imidazol-5-yl)methylidene]-6-[[3-(4-fluorophenyl)carbonylphenyl]methylidene]piperazine-2,5-dione |
| 10141 |  87V CHEMBL4068905 |
1 | C12 H12 N2 O | InChI=1S/C12H12N2O/c1-8-1 0(12(13)15)7-11(14-8)9-5- 3-2-4-6-9/h2-7,14H,1H3,(H 2,13,15); CJXRIVBNRCQKLJ-UHFFFAOYSA-N |
Cc1c(cc([nH]1)c2ccccc2)C(=O)N; Cc1[nH]c( cc1C(N)=O)c2ccccc2; c1c(cccc1)c2cc(C(=O) N)c(C)n2 |
2-methyl-5-phenyl-1H-pyrrole-3-carboxamide |
| 10142 |  87X ZINC000001577134 |
2 | C11 H20 O2 | InChI=1S/C11H20O2/c12-11( 13)9-5-4-8-10-6-2-1-3-7-1 0/h10H,1-9H2,(H,12,13); YMUHUYBRWUUAJF-UHFFFAOYSA-N |
C1CCC(CC1)CCCCC(=O)O; OC(=O)CCCCC1CCCCC1 | 5-cyclohexylpentanoic acid; Cyclohexane-valeric acid |
| 10143 |  87Y DB04610 ZINC000003871289 |
1 | C16 H19 N5 O2 | InChI=1S/C16H19N5O2/c1-16 (8-7-10-5-3-2-4-6-10)11(9 -22)18-12-13(21-16)19-15( 17)20-14(12)23/h2-6,22H,7 -9H2,1H3,(H4,17,19,20,21, 23)/t16-/m0/s1; XMFJTCGUDFSWSW-INIZCTEOSA-N |
CC1(C(=NC2=C(N1)N=C(NC2=O)N)CO)CCc3ccccc 3; O=C1C=2N=C(CO)C(NC=2N=C(N1)N)(CCc3ccc cc3)C; C[C@@]1(C(=NC2=C(N1)N=C(NC2=O)N)C O)CCc3ccccc3; C[C@@]1(CCc2ccccc2)NC3=C(N =C1CO)C(=O)NC(=N3)N; C[C]1(CCc2ccccc2)NC 3=C(N=C1CO)C(=O)NC(=N3)N |
7,8-DIHYDRO-6-HYDROXYMETHYL-7-METHYL-7-[2-PHENYLETHYL]-PTERIN; 2-AMINO-6-HYDROXYMETHYL-7-METHYL-7-PHENETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE; 7,8-DIHYDRO-6-HYDROXYMETHYL-7-METHYL-7-[2-PHENYLETHYL]-PTERIN |
| 10144 |  87Z ZINC000087528609 |
1 | C18 H29 N3 O15 P2 | InChI=1S/C18H29N3O15P2/c1 -7-5-21(18(27)20-16(7)26) 12-4-10(23)11(34-12)6-32- 37(28,29)36-38(30,31)35-1 7-15(25)13(19-9(3)22)14(2 4)8(2)33-17/h5,8,10-15,17 ,23-25H,4,6H2,1-3H3,(H,19 ,22)(H,28,29)(H,30,31)(H, 20,26,27)/t8-,10+,11-,12- ,13+,14+,15-,17-/m1/s1; CWQDRZJUANNJKC-HYPDDMKDSA-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[C@@H](O2 )N3C=C(C(=O)NC3=O)C)O)O)NC(=O)C)O; C[C@H ]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O [C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H] (O)[C@@H](NC(C)=O)[C@H]1O; CC1C(C(C(C(O1 )OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(= O)NC3=O)C)O)O)NC(=O)C)O; C[CH]1O[CH](O[P ](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O) N3C=C(C)C(=O)NC3=O)[CH](O)[CH](NC(C)=O)[ CH]1O; CC1=CN(C(=O)NC1=O)C1CC(O)C(O1)COP (=O)(O)OP(=O)(O)OC1OC(C)C(O)C(NC(C)=O)C1 O |
[(2~{R},3~{R},4~{S},5~{R},6~{R})-4-acetamido-6-methyl-3,5-bis(oxidanyl)oxan-2-yl] [[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate |
| 10145 |  880 CHEMBL437747 DB02388 ZINC000012501995 |
1 | C27 H34 Cl2 N6 | InChI=1S/C27H34Cl2N6/c1-2 -16-35-25(23-12-15-31-27( 33-23)32-20-6-4-3-5-7-20) 24(19-8-9-21(28)22(29)17- 19)34-26(35)18-10-13-30-1 4-11-18/h8-9,12,15,17-18, 20,30H,2-7,10-11,13-14,16 H2,1H3,(H,31,32,33); UQFRSHRWRKYNDE-UHFFFAOYSA-N |
CCCn1c(c(nc1C2CCNCC2)c3ccc(c(c3)Cl)Cl)c4 ccnc(n4)NC5CCCCC5; Clc5ccc(c1nc(n(c1c2nc (ncc2)NC3CCCCC3)CCC)C4CCNCC4)cc5Cl; CCCn 1c(nc(c2ccc(Cl)c(Cl)c2)c1c3ccnc(NC4CCCCC 4)n3)C5CCNCC5 |
CYCLOHEXYL-{4-[5-(3,4-DICHLOROPHENYL)-2-PIPERIDIN-4-YL-3-PROPYL-3H-IMIDAZOL-4-YL]-PYRIMIDIN-2-YL}AMINE |
| 10146 |  881 CHEMBL1614813 ZINC000072113949 |
0 | C38 H40 N8 O3 | InChI=1S/C38H40N8O3/c39-3 7(31-5-1-3-17-43-31)45-25 -7-9-29(35(23-25)47-27-13 -19-41-20-14-27)33-11-12- 34(49-33)30-10-8-26(46-38 (40)32-6-2-4-18-44-32)24- 36(30)48-28-15-21-42-22-1 6-28/h1-12,17-18,23-24,27 -28,41-42H,13-16,19-22H2, (H2,39,45)(H2,40,46); ZOPMAKJQIUYLIW-UHFFFAOYSA-N |
c1ccnc(c1)C(=Nc2ccc(c(c2)OC3CCNCC3)c4ccc (o4)c5ccc(cc5OC6CCNCC6)N=C(c7ccccn7)N)N; c1cc(ncc1)/C(=N/c2cc(c(cc2)c3oc(cc3)c4c (cc(cc4)/N=C(\N)/c5ncccc5)OC6CCNCC6)OC7C CNCC7)/N; NC(=Nc1ccc(c2oc(cc2)c3ccc(cc3O C4CCNCC4)N=C(N)c5ccccn5)c(OC6CCNCC6)c1)c 7ccccn7; n1ccccc1/C(=N/c7ccc(c5oc(c4c(OC 2CCNCC2)cc(\N=C(\c3ncccc3)N)cc4)cc5)c(OC 6CCNCC6)c7)N |
N',N''-{furan-2,5-diylbis[3-(piperidin-4-yloxy)benzene-4,1-diyl]}dipyridine-2-carboximidamide; DB1880 |
| 10147 |  882 CHEMBL389002 ZINC000016052413 |
16 | C33 H34 F2 N2 O5 | InChI=1S/C33H34F2N2O5/c1- 20(2)37-28(17-16-26(38)18 -27(39)19-29(40)41)30(21- 8-12-23(34)13-9-21)31(22- 10-14-24(35)15-11-22)32(3 7)33(42)36-25-6-4-3-5-7-2 5/h3-15,20,26-27,38-39H,1 6-19H2,1-2H3,(H,36,42)(H, 40,41)/t26-,27-/m1/s1; VZMMUQFHUUOVEM-KAYWLYCHSA-N |
CC(C)n1c(c(c(c1C(=O)Nc2ccccc2)c3ccc(cc3) F)c4ccc(cc4)F)CCC(CC(CC(=O)O)O)O; CC(C)n 1c(c(c(c1C(=O)Nc2ccccc2)c3ccc(cc3)F)c4cc c(cc4)F)CC[C@H](C[C@H](CC(=O)O)O)O; CC(C )n1c(CC[CH](O)C[CH](O)CC(O)=O)c(c2ccc(F) cc2)c(c3ccc(F)cc3)c1C(=O)Nc4ccccc4; O=C( O)CC(O)CC(O)CCc2c(c(c(C(=O)Nc1ccccc1)n2C (C)C)c3ccc(F)cc3)c4ccc(F)cc4; CC(C)n1c(C C[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc 2)c(c3ccc(F)cc3)c1C(=O)Nc4ccccc4 |
(3R,5R)-7-[5-(ANILINOCARBONYL)-3,4-BIS(4-FLUOROPHENYL)-1-ISOPROPYL-1H-PYRROL-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID |
| 10148 |  883 CHEMBL3356986 ZINC000102265291 |
2 | C19 H16 F N7 O | InChI=1S/C19H16FN7O/c1-2- 22-19(28)27-18-25-15-8-11 (12-6-13(20)10-21-9-12)7- 14(16(15)26-18)17-23-4-3- 5-24-17/h3-10H,2H2,1H3,(H 3,22,25,26,27,28); FKCGKEHVIVGGDU-UHFFFAOYSA-N |
CCNC(=O)Nc1[nH]c2c(cc(cc2c3ncccn3)c4cncc (F)c4)n1; Fc4cc(c1cc3nc(NC(=O)NCC)nc3c(c 1)c2ncccn2)cnc4; CCNC(=O)Nc1[nH]c2c(cc(c c2n1)c3cc(cnc3)F)c4ncccn4 |
1-ethyl-3-[5-(5-fluoropyridin-3-yl)-7-(pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea |
| 10149 |  884 CHEMBL1789312 ZINC000071294730 |
0 | C22 H19 N5 | InChI=1S/C22H19N5/c23-21( 24)15-5-1-13(2-6-15)17-9- 10-18-12-19(27-20(18)11-1 7)14-3-7-16(8-4-14)22(25) 26/h1-12,27H,(H3,23,24)(H 3,25,26); AXMNWOOVENPWID-UHFFFAOYSA-N |
[N@H]=C(N)c4ccc(c1ccc2c(c1)nc(c2)c3ccc(C (=[N@H])N)cc3)cc4; c1cc(ccc1c2ccc3cc([nH ]c3c2)c4ccc(cc4)C(=N)N)C(=N)N; [H]/N=C(/ c1ccc(cc1)c2ccc3cc([nH]c3c2)c4ccc(cc4)/C (=N\[H])/N)\N; NC(=N)c1ccc(cc1)c2[nH]c3c c(ccc3c2)c4ccc(cc4)C(N)=N |
4,4'-(1H-indole-2,6-diyl)dibenzenecarboximidamide |
| 10150 |  885 CHEMBL210593 DB07273 ZINC000013687256 |
2 | C12 H15 Cl N2 O4 S | InChI=1S/C12H15ClN2O4S/c1 -7-5-11(9(14)6-8(7)13)20( 18,19)15-4-2-3-10(15)12(1 6)17/h5-6,10H,2-4,14H2,1H 3,(H,16,17)/t10-/m0/s1; OWYKAFABUYXQLE-JTQLQIEISA-N |
Cc1cc(c(N)cc1Cl)[S](=O)(=O)N2CCC[CH]2C(O )=O; Cc1cc(c(N)cc1Cl)[S](=O)(=O)N2CCC[C@ H]2C(O)=O; O=C(O)C2N(S(=O)(=O)c1cc(c(Cl) cc1N)C)CCC2; Cc1cc(c(cc1Cl)N)S(=O)(=O)N2 CCCC2C(=O)O; Cc1cc(c(cc1Cl)N)S(=O)(=O)[N @@]2CCC[C@H]2C(=O)O |
1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-L-PROLINE; 1-(2-AMINO-4-CHLORO-5-METHYLPHENYLSULFONYL)PYRROLIDINE-2-CARBOXYLIC ACID |
| 10151 |  886 CHEMBL511203 ZINC000038257599 |
4 | C28 H31 N O6 S | InChI=1S/C28H31NO6S/c1-18 (2)26(28(31)32)29-36(33,3 4)25-15-11-22(12-16-25)21 -7-5-20(6-8-21)17-35-24-1 3-9-23(10-14-24)27(30)19( 3)4/h5-16,18-19,26,29H,17 H2,1-4H3,(H,31,32)/t26-/m 1/s1; JGTIIKHYSZFICL-AREMUKBSSA-N |
CC(C)C(C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc( cc2)COc3ccc(cc3)C(=O)C(C)C; CC(C)[C@@H]( N[S](=O)(=O)c1ccc(cc1)c2ccc(COc3ccc(cc3) C(=O)C(C)C)cc2)C(O)=O; O=C(O)C(NS(=O)(=O )c1ccc(cc1)c2ccc(cc2)COc3ccc(cc3)C(=O)C( C)C)C(C)C; CC(C)[C@H](C(=O)O)NS(=O)(=O)c 1ccc(cc1)c2ccc(cc2)COc3ccc(cc3)C(=O)C(C) C; CC(C)[CH](N[S](=O)(=O)c1ccc(cc1)c2ccc (COc3ccc(cc3)C(=O)C(C)C)cc2)C(O)=O |
N-({4'-[(4-isobutyrylphenoxy)methyl]biphenyl-4-yl}sulfonyl)-D-valine |
| 10152 |  887 CHEMBL272198 DB07274 ZINC000016052729 |
2 | C25 H22 N2 O4 | InChI=1S/C25H22N2O4/c1-29 -23-13-20-21(14-24(23)30- 2)26-11-10-22(20)31-17-8- 9-18-15(12-17)4-3-5-19(18 )25(28)27-16-6-7-16/h3-5, 8-14,16H,6-7H2,1-2H3,(H,2 7,28); ZATGFXTWDKIEKC-UHFFFAOYSA-N |
O=C(NC1CC1)c5cccc4cc(Oc2c3cc(OC)c(OC)cc3 ncc2)ccc45; COc1cc2c(ccnc2cc1OC)Oc3ccc4c (c3)cccc4C(=O)NC5CC5; COc1cc2nccc(Oc3ccc 4c(cccc4C(=O)NC5CC5)c3)c2cc1OC |
N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide |
| 10153 |  888 CHEMBL176058 DB07275 ZINC000100035344 |
2 | C21 H21 N3 O4 S | InChI=1S/C21H21N3O4S/c1-1 3(2)11-12-24-16-9-5-3-7-1 4(16)19(25)18(21(24)26)20 -22-15-8-4-6-10-17(15)29( 27,28)23-20/h3-10,13,25H, 11-12H2,1-2H3,(H,22,23); MQFPIRFODWNQIO-UHFFFAOYSA-N |
CC(C)CCN1c2ccccc2C(=C(C1=O)C3=NS(=O)(=O) c4ccccc4N3)O; CC(C)CCN1C(=O)C(=C(O)c2ccc cc12)C3=N[S](=O)(=O)c4ccccc4N3; O=C3N(c4 ccccc4C(O)=C3C2=NS(=O)(=O)c1ccccc1N2)CCC (C)C |
3-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2(1H)-one |
| 10154 |  889 CHEMBL1230607 DB12686 ZINC000052509437 |
2 | C19 H31 N5 O2 | InChI=1S/C19H31N5O2/c1-12 (2)10-15(25)20-17-14-11-2 4(19(3,4)16(14)21-22-17)1 8(26)13-6-8-23(5)9-7-13/h 12-13H,6-11H2,1-5H3,(H2,2 0,21,22,25); HUXYBQXJVXOMKX-UHFFFAOYSA-N |
O=C(N2C(c1nnc(NC(=O)CC(C)C)c1C2)(C)C)C3C CN(C)CC3; CC(C)CC(=O)Nc1c2c([nH]n1)C(N(C 2)C(=O)C3CCN(CC3)C)(C)C; CC(C)CC(=O)Nc1n [nH]c2c1CN(C(=O)C3CCN(C)CC3)C2(C)C |
N-{6,6-DIMETHYL-5-[(1-METHYLPIPERIDIN-4-YL)CARBONYL]-1,4,5,6-TETRAHYDROPYRROLO[3,4-C]PYRAZOL-3-YL}-3-METHYLBUTANAMIDE |
| 10155 |  88A CHEMBL2062803 ZINC000068247682 |
2 | C23 H23 N5 O3 S | InChI=1S/C23H23N5O3S/c1-3 2(29,30)20-10-4-17(5-11-2 0)21-3-2-12-28-22(21)25-2 3(26-28)24-18-6-8-19(9-7- 18)27-13-15-31-16-14-27/h 2-12H,13-16H2,1H3,(H,24,2 6); UUVZHZJBZYONMR-UHFFFAOYSA-N |
CS(=O)(=O)c1ccc(cc1)c2cccn3c2nc(n3)Nc4cc c(cc4)N5CCOCC5; O=S(=O)(c1ccc(cc1)c2cccn 3nc(nc23)Nc5ccc(N4CCOCC4)cc5)C; C[S](=O) (=O)c1ccc(cc1)c2cccn3nc(Nc4ccc(cc4)N5CCO CC5)nc23 |
8-(4-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine; [8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(4-morpholin-4-yl-phenyl)-amine |
| 10156 |  88B CHEMBL2164246 ZINC000001700248 |
1 | C4 H8 N2 O3 | InChI=1S/C4H8N2O3/c5-6-3( 7)1-2-4(8)9/h1-2,5H2,(H,6 ,7)(H,8,9); XRMBRQWBOICYRP-UHFFFAOYSA-N |
NNC(=O)CCC(O)=O; C(CC(=O)O)C(=O)NN | 4-diazanyl-4-oxidanylidene-butanoic acid |
| 10157 |  88C CHEMBL2158866 |
4 | C27 H28 Cl N7 O3 S | InChI=1S/C27H28ClN7O3S/c1 -4-35(5-2)39(37,38)25-17- 21(10-11-22(25)28)32-26-3 1-15-13-23(34-26)19-12-14 -30-24(16-19)18-6-8-20(9- 7-18)33-27(36)29-3/h6-17H ,4-5H2,1-3H3,(H2,29,33,36 )(H,31,32,34); RZFJBSIAXYEPBX-UHFFFAOYSA-N |
CCN(CC)S(=O)(=O)c1cc(ccc1Cl)Nc2nccc(n2)c 3ccnc(c3)c4ccc(cc4)NC(=O)NC; CCN(CC)[S]( =O)(=O)c1cc(Nc2nccc(n2)c3ccnc(c3)c4ccc(N C(=O)NC)cc4)ccc1Cl |
1-[4-[4-[2-[[4-chloranyl-3-(diethylsulfamoyl)phenyl]amino]pyrimidin-4-yl]pyridin-2-yl]phenyl]-3-methyl-urea |
| 10158 |  88D |
2 | C21 H20 N2 O2 Se | InChI=1S/C21H20N2O2Se/c1- 15-8-5-6-11-17(15)22-20(2 4)18(14-16-9-3-2-4-10-16) 23-21(25)19-12-7-13-26-19 /h2-13,18H,14H2,1H3,(H,22 ,24)(H,23,25)/t18-/m1/s1; AGKDXQQYJWMFAB-GOSISDBHSA-N |
Cc1ccccc1NC(=O)C(Cc2ccccc2)NC(=O)c3ccc[s e]3; Cc1ccccc1NC(=O)[CH](Cc2ccccc2)NC(=O )c3[se]ccc3; Cc1ccccc1NC(=O)[C@@H](Cc2cc ccc2)NC(=O)c3ccc[se]3; Cc1ccccc1NC(=O)[C @@H](Cc2ccccc2)NC(=O)c3[se]ccc3; Cc1cccc c1NC(=O)C(Cc2ccccc2)NC(=O)c3[se]ccc3 |
N-(2-methylphenyl)-Nalpha-(selenophene-2-carbonyl)-D-phenylalaninamide |
| 10159 |  88E CHEMBL2170062 DB16881 ZINC000095000617 |
37 | C20 H23 N3 O2 | InChI=1S/C20H23N3O2/c1-16 -14-20(25-13-10-22-8-11-2 4-12-9-22)21-23(16)19-7-6 -17-4-2-3-5-18(17)15-19/h 2-7,14-15H,8-13H2,1H3; DGPGXHRHNRYVDH-UHFFFAOYSA-N |
Cc1cc(nn1c2ccc3ccccc3c2)OCCN4CCOCC4; Cc1 cc(OCCN2CCOCC2)nn1c3ccc4ccccc4c3 |
4-[2-(5-methyl-1-naphthalen-2-yl-pyrazol-3-yl)oxyethyl]morpholine; S1RA |
| 10160 |  88G ZINC000002852913 |
4 | C23 H22 N2 O2 | InChI=1S/C23H22N2O2/c1-17 -10-8-9-15-20(17)24-23(27 )21(16-18-11-4-2-5-12-18) 25-22(26)19-13-6-3-7-14-1 9/h2-15,21H,16H2,1H3,(H,2 4,27)(H,25,26)/t21-/m1/s1; BMOOQDWJJBWBKZ-OAQYLSRUSA-N |
Cc1ccccc1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c3 ccccc3; Cc1ccccc1NC(=O)C(Cc2ccccc2)NC(=O )c3ccccc3; Cc1ccccc1NC(=O)[CH](Cc2ccccc2 )NC(=O)c3ccccc3 |
Nalpha-(benzenecarbonyl)-N-(2-methylphenyl)-D-phenylalaninamide |
| 10161 |  88H |
2 | C23 H24 N4 O | InChI=1S/C23H24N4O/c24-23 -10-8-19-7-9-21(13-22(19) 27-23)28-16-18-5-3-4-17(1 2-18)14-25-15-20-6-1-2-11 -26-20/h1-6,8-12,25H,7,13 -16H2,(H2,24,27); KJHXGBWLZFPKIP-UHFFFAOYSA-N |
Nc1ccc2CC=C(Cc2n1)OCc3cccc(CNCc4ccccn4)c 3; c1ccnc(c1)CNCc2cccc(c2)COC3=CCc4ccc(n c4C3)N; Nc1ccc2CC=C(Cc2n1)OCc1cccc(CNCc2 ccccn2)c1 |
7-{[3-({[(pyridin-2-yl)methyl]amino}methyl)phenyl]methoxy}-5,8-dihydroquinolin-2-amine |
| 10162 |  88I |
3 | C37 H68 O6 | InChI=1S/C37H68O6/c1-3-4- 5-6-7-13-16-19-22-31(38)3 3-24-26-35(42-33)36-27-25 -34(43-36)32(39)23-20-17- 14-11-9-8-10-12-15-18-21- 30-28-29(2)41-37(30)40/h2 9-36,38-39H,3-28H2,1-2H3/ t29-,30-,31+,32+,33+,34+, 35+,36+/m0/s1; TVBHUCPQEAPMPU-AFRALGOQSA-N |
CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCC CCCCC3CC(OC3=O)C)O)O; CCCCCCCCCC[CH](O)[ CH]1CC[CH](O1)[CH]2CC[CH](O2)[CH](O)CCCC CCCCCCCC[CH]3C[CH](C)OC3=O; CCCCCCCCCC[C @@H](O)[C@H]1CC[C@@H](O1)[C@H]2CC[C@@H]( O2)[C@H](O)CCCCCCCCCCCC[C@H]3C[C@H](C)OC 3=O; CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[ C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCC[C@H ]3C[C@@H](OC3=O)C)O)O |
(3~{S},5~{S})-5-methyl-3-[(13~{R})-13-oxidanyl-13-[(2~{R},5~{R})-5-[(2~{R},5~{R})-5-[(1~{R})-1-oxidanylundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]oxolan-2-one |
| 10163 |  88J |
2 | C27 H24 Cl N5 O | InChI=1S/C27H24ClN5O/c1-3 2(2)26-24(18-7-5-4-6-8-18 )25(28)21-15-20(9-10-22(2 1)31-26)27(34,19-11-13-29 -14-12-19)23-16-30-17-33( 23)3/h4-17,34H,1-3H3/t27- /m1/s1; SEJAMGYPDDPTHR-HHHXNRCGSA-N |
Cn1cncc1C(c2ccncc2)(c3ccc4c(c3)c(c(c(n4) N(C)C)c5ccccc5)Cl)O; CN(C)c1nc2ccc(cc2c( Cl)c1c3ccccc3)[C](O)(c4ccncc4)c5cncn5C; c1ccc(cc1)c3c(N(C)C)nc2ccc(cc2c3Cl)C(c4c cncc4)(c5cncn5C)O; CN(C)c1nc2ccc(cc2c(Cl )c1c3ccccc3)[C@](O)(c4ccncc4)c5cncn5C; C n1cncc1[C@@](c2ccncc2)(c3ccc4c(c3)c(c(c( n4)N(C)C)c5ccccc5)Cl)O |
(S)-[4-chloro-2-(dimethylamino)-3-phenylquinolin-6-yl](1-methyl-1H-imidazol-5-yl)(pyridin-4-yl)methanol |
| 10164 |  88K CHEMBL491655 ZINC000026893090 |
1 | C30 H52 O3 | InChI=1S/C30H52O3/c1-25(2 )13-9-14-30(8,33-25)19-10 -16-29(7)24(19)20(31)18-2 2-27(5)15-12-23(32)26(3,4 )21(27)11-17-28(22,29)6/h 19-24,31-32H,9-18H2,1-8H3 /t19-,20+,21-,22+,23-,24- ,27-,28+,29+,30+/m0/s1; PVLHOJXLNBFHDX-XHJPDDKBSA-N |
C[C@@]1(CCCC(O1)(C)C)[C@H]2CC[C@@]3([C@@ H]2[C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(C C[C@@H](C5(C)C)O)C)C)O)C; CC1(C)CCC[C](C )(O1)[CH]2CC[C]3(C)[CH]2[CH](O)C[CH]4[C] 5(C)CC[CH](O)C(C)(C)[CH]5CC[C]34C; CC1(C )CCC[C@@](C)(O1)[C@H]2CC[C@]3(C)[C@@H]2[ C@H](O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C )[C@@H]5CC[C@@]34C; CC1(CCCC(O1)(C)C2CCC 3(C2C(CC4C3(CCC5C4(CCC(C5(C)C)O)C)C)O)C) C |
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol; Panaxadiol |
| 10165 |  88L |
1 | C8 H11 O4 P | InChI=1S/C8H11O4P/c1-2-7- 3-5-8(6-4-7)12-13(9,10)11 /h3-6H,2H2,1H3,(H2,9,10,1 1); CXYYVOJURSDSRL-UHFFFAOYSA-N |
CCc1ccc(O[P](O)(O)=O)cc1; CCc1ccc(cc1)OP (=O)(O)O |
(4-ethylphenyl) dihydrogen phosphate |
| 10166 |  88M |
1 | C22 H24 F2 N2 O5 S | InChI=1S/C22H24F2N2O5S/c1 -4-30-21-12-22(27)26(3)13 -17(21)16-11-15(25-32(28, 29)5-2)7-9-19(16)31-20-8- 6-14(23)10-18(20)24/h6-13 ,25,28-29H,4-5H2,1-3H3; JZIKIYOQVHKWKM-UHFFFAOYSA-N |
CCOC1=CC(=O)N(C=C1c2cc(ccc2Oc3ccc(cc3F)F )NS(CC)(O)O)C; CCOC1=CC(=O)N(C)C=C1c2cc( N[S](O)(O)CC)ccc2Oc3ccc(F)cc3F; c1cc(c(c c1NS(CC)(O)O)C2=CN(C(C=C2OCC)=O)C)Oc3ccc (cc3F)F |
5-[2-(2,4-difluorophenoxy)-5-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}phenyl]-4-ethoxy-1-methylpyridin-2(1H)-one |
| 10167 |  88N CHEMBL2059811 ZINC000084690296 |
8 | C25 H27 N3 O6 S | InChI=1S/C25H27N3O6S/c1-1 5-27-20-10-9-18(14-21(20) 35-15)28-23(30)11-12-26-2 2(29)4-2-3-16-5-7-17(8-6- 16)13-19(24(31)32)25(33)3 4/h5-10,14,19H,2-4,11-13H 2,1H3,(H,26,29)(H,28,30)( H,31,32)(H,33,34); SGFJAJFBGVAOFW-UHFFFAOYSA-N |
Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)CCCc3ccc(c c3)CC(C(=O)O)C(=O)O; O=C(O)C(C(=O)O)Cc1c cc(cc1)CCCC(=O)NCCC(=O)Nc2ccc3nc(sc3c2)C ; Cc1sc2cc(NC(=O)CCNC(=O)CCCc3ccc(CC(C(O )=O)C(O)=O)cc3)ccc2n1 |
{4-[4-({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OXOPROPYL}AMINO)-4-OXOBUTYL]BENZYL}PROPANEDIOIC ACID |
| 10168 |  88O |
1 | C17 H14 Cl N3 O4 | InChI=1S/C17H14ClN3O4/c18 -11-1-3-13-10(9-20-16(13) 7-11)5-6-19-15-4-2-12(21( 24)25)8-14(15)17(22)23/h1 -4,7-9,19-20H,5-6H2,(H,22 ,23); JCNRABRCNDRGFQ-UHFFFAOYSA-N |
OC(=O)c1cc(ccc1NCCc2c[nH]c3cc(Cl)ccc23)[ N+]([O-])=O; c1cc(c(cc1[N+](=O)[O-])C(=O )O)NCCc2c[nH]c3c2ccc(c3)Cl; [O-][N+](=O) c1ccc(NCCc2c[NH]c3cc(Cl)ccc32)c(c1)C(=O) O |
2-{[2-(6-chloro-1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid |
| 10169 |  88P CHEMBL4089989 |
1 | C12 H15 N O3 | InChI=1S/C12H15NO3/c1-3-1 6-12(15)11-8-5-4-6-9(14)1 0(8)7(2)13-11/h13H,3-6H2, 1-2H3; QMQMLKBVJSOVCI-UHFFFAOYSA-N |
CCOC(=O)c1c2c(c([nH]1)C)C(=O)CCC2; c21c( c(C(OCC)=O)nc1C)CCCC2=O; CCOC(=O)c1[nH]c (C)c2C(=O)CCCc12 |
ethyl 3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate |
| 10170 |  88Q ZINC000095920657 |
4 | C12 H22 O6 | InChI=1S/C12H22O6/c13-5-1 1(15)3-1-9(17-7-11)10-2-4 -12(16,6-14)8-18-10/h9-10 ,13-16H,1-8H2/t9-,10-,11- ,12-/m0/s1; FJMBBGDZFKPKCM-BJDJZHNGSA-N |
OC[C@@]1(O)CC[C@H](OC1)[C@@H]2CC[C@](O)( CO)CO2; OCC1(O)CCC(OC1)C2OCC(O)(CO)CC2; C1C[C@@](CO[C@@H]1[C@@H]2CC[C@@](CO2)(CO )O)(CO)O; C1CC(COC1C2CCC(CO2)(CO)O)(CO)O ; OC[C]1(O)CC[CH](OC1)[CH]2CC[C](O)(CO)C O2 |
1,5:6,10-dianhydro-3,4,7,8-tetradeoxy-2,9-bis-C-(hydroxymethyl)-L-manno-decitol |
| 10171 |  88R CHEMBL2059003 ZINC000004025332 |
6 | C12 H14 O6 | InChI=1S/C12H14O6/c1-17-9 -4-3-7(6-10(9)18-2)5-8(11 (13)14)12(15)16/h3-4,6,8H ,5H2,1-2H3,(H,13,14)(H,15 ,16); NQKOQSKMBSAXTD-UHFFFAOYSA-N |
O=C(O)C(C(=O)O)Cc1cc(OC)c(OC)cc1; COc1cc c(cc1OC)CC(C(=O)O)C(=O)O; COc1ccc(CC(C(O )=O)C(O)=O)cc1OC |
2-((3,4-DIMETHOXYPHENYL)METHYL))PROPANEDIOIC ACID |
| 10172 |  88S CHEMBL2059004 |
12 | C12 H14 N4 O2 S | InChI=1S/C12H14N4O2S/c1-7 -15-9-3-2-8(6-10(9)19-7)1 6-11(17)4-5-14-12(13)18/h 2-3,6H,4-5H2,1H3,(H,16,17 )(H3,13,14,18); OVXHZNUBLPBIEB-UHFFFAOYSA-N |
Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)N; O=C(N)N CCC(=O)Nc1ccc2nc(sc2c1)C; Cc1sc2cc(NC(=O )CCNC(N)=O)ccc2n1 |
N-(2-METHYL-1,3-BENZOTHIAZOL-6-YL)-3-UREIDO-PROPANAMIDE |
| 10173 |  88T |
6 | C22 H32 N6 O9 | InChI=1S/C22H32N6O9/c29-1 8-1-2-19(30)28(18)4-3-23- 17-13-24-5-7-25(14-20(31) 35-34-17)9-11-27-12-10-26 (8-6-24)15-21(32)36-37-22 (33)16-27/h1-16H2/b23-17-; KCVYYVOXIBCERI-QJOMJCCJSA-N |
O=C1C[N@@]2CC[N@@](CC[N@]3CC[N@@](CC2)CC (=O)OOC(C3)=NCCN4C(=O)CCC4=O)CC(=O)OO1; C1CC(=O)N(C1=O)CCN=C2CN3CCN(CCN4CCN(CC3) CC(=O)OOC(=O)C4)CC(=O)OO2; O=C1C[N]2CC[N ](CC[N]3CC[N](CC2)CC(=O)OOC(C3)=NCCN4C(= O)CCC4=O)CC(=O)OO1; C1CC(=O)N(C1=O)CC/N= C\2/C[N@@]3CC[N@@](CC[N@]4CC[N@@](CC3)CC (=O)OOC(=O)C4)CC(=O)OO2 |
(1~{R},4~{R},11~{S},14~{S},19~{Z})-19-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethylimino]-7,8,17,18-tetraoxa-1,4,11,14-tetrazatricyclo[12.6.2.2^{4,11}]tetracosane-6,9,16-trione |
| 10174 |  88U CHEMBL492399 DB05585 ZINC000035978229 |
2 | C17 H17 N3 O | InChI=1S/C17H17N3O/c1-12- 18-16-7-5-4-6-15(16)17(19 -12)20(2)13-8-10-14(21-3) 11-9-13/h4-11H,1-3H3; SNHCRNMVYDHVDT-UHFFFAOYSA-N |
COc1ccc(cc1)N(C)c2nc(C)nc3ccccc23; Cc1nc 2ccccc2c(n1)N(C)c3ccc(cc3)OC |
N-(4-methoxyphenyl)-N,2-dimethyl-quinazolin-4-amine |
| 10175 |  88V CHEMBL2059807 ZINC000084672206 |
4 | C24 H26 N4 O6 S | InChI=1S/C24H26N4O6S/c1-1 4-27-19-7-6-17(13-20(19)3 5-14)28-21(29)9-11-26-24( 34)25-10-8-15-2-4-16(5-3- 15)12-18(22(30)31)23(32)3 3/h2-7,13,18H,8-12H2,1H3, (H,28,29)(H,30,31)(H,32,3 3)(H2,25,26,34); GADNEHRFYQNKCC-UHFFFAOYSA-N |
O=C(O)C(C(=O)O)Cc1ccc(cc1)CCNC(=O)NCCC(= O)Nc2ccc3nc(sc3c2)C; Cc1nc2ccc(cc2s1)NC( =O)CCNC(=O)NCCc3ccc(cc3)CC(C(=O)O)C(=O)O ; Cc1sc2cc(NC(=O)CCNC(=O)NCCc3ccc(CC(C(O )=O)C(O)=O)cc3)ccc2n1 |
(4-{2-[({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OXOPROPYL}CARBAMOYL)AMINO]ETHYL}BENZYL)PROPANEDIOIC ACID |
| 10176 |  88W CHEMBL2059006 ZINC000084726902 |
4 | C14 H18 N4 O2 S | InChI=1S/C14H18N4O2S/c1-3 -15-14(20)16-7-6-13(19)18 -10-4-5-11-12(8-10)21-9(2 )17-11/h4-5,8H,3,6-7H2,1- 2H3,(H,18,19)(H2,15,16,20 ); FBTWWPKAGBUCIB-UHFFFAOYSA-N |
CCNC(=O)NCCC(=O)Nc1ccc2nc(C)sc2c1; CCNC( =O)NCCC(=O)Nc1ccc2c(c1)sc(n2)C; O=C(NCC) NCCC(=O)Nc1ccc2nc(sc2c1)C |
N~3~-(ethylcarbamoyl)-N-(2-methyl-1,3-benzothiazol-6-yl)-beta-alaninamide; 3-(ETHYLCARBAMOYLAMINO)-N-(2-METHYL-1,3-BENZOTHIAZOL-6- |
| 10177 |  88X ZINC000044460255 |
1 | C15 H13 N3 O2 | InChI=1S/C15H13N3O2/c1-2- 11-8-13(19)17-15-16-12(9- 18(11)15)14(20)10-6-4-3-5 -7-10/h3-9H,2H2,1H3,(H,16 ,17,19); VHONGMGMJIQAAN-UHFFFAOYSA-N |
CCC1=CC(=O)N=C2N1C=C(N2)C(=O)c3ccccc3; C CC1=CC(=O)N=C2NC(=CN12)C(=O)c3ccccc3 |
5-ethyl-2-(phenylcarbonyl)imidazo[1,2-a]pyrimidin-7(1H)-one |
| 10178 |  88Y CHEMBL4079686 |
1 | C13 H14 N2 O | InChI=1S/C13H14N2O/c1-8-1 1(9(2)16)7-13(15-8)10-5-3 -4-6-12(10)14/h3-7,15H,14 H2,1-2H3; WSWGBAXEVIRMAC-UHFFFAOYSA-N |
CC(=O)c1cc([nH]c1C)c2ccccc2N; Cc1c(cc([n H]1)c2ccccc2N)C(=O)C; c1cccc(c1N)c2cc(c( n2)C)C(C)=O |
1-[5-(2-aminophenyl)-2-methyl-1H-pyrrol-3-yl]ethan-1-one |
| 10179 |  88Z CHEMBL1230609 DB12307 ZINC000043204048 |
6 | C34 H34 F2 N4 O6 | InChI=1S/C34H34F2N4O6/c1- 43-30-20-25-27(21-31(30)4 5-16-2-13-40-14-17-44-18- 15-40)37-12-9-28(25)46-29 -8-7-24(19-26(29)36)39-33 (42)34(10-11-34)32(41)38- 23-5-3-22(35)4-6-23/h3-9, 12,19-21H,2,10-11,13-18H2 ,1H3,(H,38,41)(H,39,42); CXQHYVUVSFXTMY-UHFFFAOYSA-N |
COc1cc2c(ccnc2cc1OCCCN3CCOCC3)Oc4ccc(cc4 F)NC(=O)C5(CC5)C(=O)Nc6ccc(cc6)F; COc1cc 2c(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5 )cc3F)ccnc2cc1OCCCN6CCOCC6 |
N-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide |
| 10180 |  890 CHEMBL4591592 |
4 | C17 H16 N2 O3 | InChI=1S/C17H16N2O3/c1-19 (11-7-8-16(21-2)13(18)9-1 1)14-10-17(20)22-15-6-4-3 -5-12(14)15/h3-10H,18H2,1 -2H3; BSBGOXRTSLNAPO-UHFFFAOYSA-N |
CN(c1ccc(c(c1)N)OC)C2=CC(=O)Oc3c2cccc3; COc1ccc(cc1N)N(C)C2=CC(=O)Oc3ccccc23 |
4-[(3-azanyl-4-methoxy-phenyl)-methyl-amino]chromen-2-one |
| 10181 |  891 CHEMBL1230610 ZINC000058650798 |
1 | C18 H18 F2 N4 O4 S | InChI=1S/C18H18F2N4O4S/c1 -10(9-29(3,26)27)22-18-21 -8-11-6-15(17(25)24(2)16( 11)23-18)28-14-5-4-12(19) 7-13(14)20/h4-8,10H,9H2,1 -3H3,(H,21,22,23)/t10-/m0 /s1; DVEYHFXOGUYFBU-JTQLQIEISA-N |
CC(CS(=O)(=O)C)Nc1ncc2c(n1)N(C(=O)C(=C2) Oc3ccc(cc3F)F)C; O=S(=O)(C)CC(Nc1ncc3c(n 1)N(C(=O)C(Oc2ccc(F)cc2F)=C3)C)C; C[C@@H ](C[S](C)(=O)=O)Nc1ncc2C=C(Oc3ccc(F)cc3F )C(=O)N(C)c2n1; C[CH](C[S](C)(=O)=O)Nc1n cc2C=C(Oc3ccc(F)cc3F)C(=O)N(C)c2n1; C[C@ @H](CS(=O)(=O)C)Nc1ncc2c(n1)N(C(=O)C(=C2 )Oc3ccc(cc3F)F)C |
6-(2,4-difluorophenoxy)-8-methyl-2-{[(1S)-1-methyl-2-(methylsulfonyl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one |
| 10182 |  892 DB02259 ZINC000024667138 |
1 | C23 H18 Br2 N2 O7 S2 | InChI=1S/C23H18Br2N2O7S2/ c1-2-19-21(22(28)12-9-17( 24)23(29)18(25)10-12)16-8 -7-15(11-20(16)34-19)36(3 2,33)27-13-3-5-14(6-4-13) 35(26,30)31/h3-11,27,29H, 2H2,1H3,(H2,26,30,31); VSYGXLAJQDAWCZ-UHFFFAOYSA-N |
O=S(=O)(N)c1ccc(cc1)NS(=O)(=O)c4ccc2c(oc (c2C(=O)c3cc(Br)c(O)c(Br)c3)CC)c4; CCc1o c2cc(ccc2c1C(=O)c3cc(Br)c(O)c(Br)c3)[S]( =O)(=O)Nc4ccc(cc4)[S](N)(=O)=O; CCc1c(c2 ccc(cc2o1)S(=O)(=O)Nc3ccc(cc3)S(=O)(=O)N )C(=O)c4cc(c(c(c4)Br)O)Br |
3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID (4-SULFAMOYL-PHENYL)-AMIDE |
| 10183 |  893 CHEMBL209740 DB07276 ZINC000014960015 |
2 | C18 H19 N3 O4 | InChI=1S/C18H19N3O4/c1-4- 25-18-12(10-19)5-7-15(21- 18)17(22)20-11-13-9-14(23 -2)6-8-16(13)24-3/h5-9H,4 ,11H2,1-3H3,(H,20,22); VEGKZYFYGCWXMN-UHFFFAOYSA-N |
O=C(c1nc(OCC)c(C#N)cc1)NCc2cc(OC)ccc2OC; CCOc1c(ccc(n1)C(=O)NCc2cc(ccc2OC)OC)C#N ; CCOc1nc(ccc1C#N)C(=O)NCc2cc(OC)ccc2OC |
5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE; 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPICOLINAMIDE; 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE |
| 10184 |  894 CHEMBL391737 DB07277 ZINC000016052247 |
2 | C17 H24 Cl N3 O5 S2 | InChI=1S/C17H24ClN3O5S2/c 1-12(16(22)20-7-9-26-10-8 -20)21-6-4-14(17(21)23)19 -28(24,25)11-5-13-2-3-15( 18)27-13/h2-3,12,14,19H,4 -11H2,1H3/t12-,14-/m0/s1; IAUZEBLXCOCAFL-JSGCOSHPSA-N |
C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS (=O)(=O)CCc3ccc(s3)Cl; CC(C(=O)N1CCOCC1) N2CCC(C2=O)NS(=O)(=O)CCc3ccc(s3)Cl; Clc1 sc(cc1)CCS(=O)(=O)NC3C(=O)N(C(C(=O)N2CCO CC2)C)CC3; C[CH](N1CC[CH](N[S](=O)(=O)CC c2sc(Cl)cc2)C1=O)C(=O)N3CCOCC3; C[C@H](N 1CC[C@H](N[S](=O)(=O)CCc2sc(Cl)cc2)C1=O) C(=O)N3CCOCC3 |
2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHANESULFONAMIDE |
| 10185 |  895 CHEMBL220050 DB07278 |
2 | C17 H22 Cl N3 O5 S2 | InChI=1S/C17H22ClN3O5S2/c 1-12(16(22)20-7-9-26-10-8 -20)21-6-4-14(17(21)23)19 -28(24,25)11-5-13-2-3-15( 18)27-13/h2-3,5,11-12,14, 19H,4,6-10H2,1H3/b11-5+/t 12-,14-/m0/s1; ACEFOQMQINFMRW-DYCFVMESSA-N |
C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS (=O)(=O)\C=C\c3ccc(s3)Cl; Clc3sc(/C=C/S( =O)(=O)NC2C(=O)N(C(C(=O)N1CCOCC1)C)CC2)c c3; C[CH](N1CC[CH](N[S](=O)(=O)C=Cc2sc(C l)cc2)C1=O)C(=O)N3CCOCC3; C[C@H](N1CC[C@ H](N[S](=O)(=O)/C=C/c2sc(Cl)cc2)C1=O)C(= O)N3CCOCC3; CC(C(=O)N1CCOCC1)N2CCC(C2=O) NS(=O)(=O)C=Cc3ccc(s3)Cl |
2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHENESULFONAMIDE |
| 10186 |  896 CHEMBL1230612 DB07279 ZINC000000602556 |
1 | C21 H29 N3 O2 | InChI=1S/C21H29N3O2/c1-6- 24(15(2)3)21(25)18-11-16( 4)12-20(13-18)26-14-17(5) 23-19-7-9-22-10-8-19/h7-1 3,15,17H,6,14H2,1-5H3,(H, 22,23)/t17-/m0/s1; JMPSZYHYDMQFEO-KRWDZBQOSA-N |
CCN(C(C)C)C(=O)c1cc(cc(c1)OCC(C)Nc2ccncc 2)C; CCN(C(C)C)C(=O)c1cc(C)cc(OC[C@H](C) Nc2ccncc2)c1; CCN(C(C)C)C(=O)c1cc(cc(c1) OC[C@H](C)Nc2ccncc2)C; CCN(C(C)C)C(=O)c1 cc(C)cc(OC[CH](C)Nc2ccncc2)c1; O=C(N(C(C )C)CC)c2cc(OCC(Nc1ccncc1)C)cc(c2)C |
N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE |
| 10187 |  897 ZINC000016052546 |
1 | C26 H38 N4 O3 | InChI=1S/C26H38N4O3/c1-18 (2)30(13-10-24(31)29-26(5 ,6)7)25(32)21-14-19(3)15- 23(16-21)33-17-20(4)28-22 -8-11-27-12-9-22/h8-9,11- 12,14-16,18,20H,10,13,17H 2,1-7H3,(H,27,28)(H,29,31 )/t20-/m0/s1; VAFVRMZHAGPYIT-FQEVSTJZSA-N |
C[CH](COc1cc(C)cc(c1)C(=O)N(CCC(=O)NC(C) (C)C)C(C)C)Nc2ccncc2; C[C@@H](COc1cc(C)c c(c1)C(=O)N(CCC(=O)NC(C)(C)C)C(C)C)Nc2cc ncc2; Cc1cc(cc(c1)OC[C@H](C)Nc2ccncc2)C( =O)N(CCC(=O)NC(C)(C)C)C(C)C; O=C(NC(C)(C )C)CCN(C(=O)c2cc(OCC(Nc1ccncc1)C)cc(c2)C )C(C)C; Cc1cc(cc(c1)OCC(C)Nc2ccncc2)C(=O )N(CCC(=O)NC(C)(C)C)C(C)C |
N-[3-(TERT-BUTYLAMINO)-3-OXOPROPYL]-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE |
| 10188 |  898 CHEMBL595477 ZINC000045349111 |
1 | C20 H23 Cl F N3 O3 S2 | InChI=1S/C20H23ClFN3O3S2/ c1-13(24(2)3)14-4-6-18(16 (22)12-14)25-10-8-17(20(2 5)26)23-30(27,28)11-9-15- 5-7-19(21)29-15/h4-7,9,11 -13,17,23H,8,10H2,1-3H3/b 11-9+/t13-,17-/m0/s1; AFDHTIFDRFSZDA-WZMLOTFKSA-N |
CC(c1ccc(c(c1)F)N2CCC(C2=O)NS(=O)(=O)C=C c3ccc(s3)Cl)N(C)C; C[CH](N(C)C)c1ccc(N2C C[CH](N[S](=O)(=O)C=Cc3sc(Cl)cc3)C2=O)c( F)c1; C[C@H](N(C)C)c1ccc(N2CC[C@H](N[S]( =O)(=O)/C=C/c3sc(Cl)cc3)C2=O)c(F)c1; C[C @@H](c1ccc(c(c1)F)N2CC[C@@H](C2=O)NS(=O) (=O)\C=C\c3ccc(s3)Cl)N(C)C; Clc3sc(/C=C/ S(=O)(=O)NC2C(=O)N(c1ccc(cc1F)C(N(C)C)C) CC2)cc3 |
(E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1S)-1-(DIMETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]ETHENESULFONAMIDE |
| 10189 |  89A |
2 | C14 H23 N3 O7 | InChI=1S/C14H23N3O7/c1-5( 12(15)20)16-13(21)6(2)23- 11-9(17-7(3)18)14-22-4-8( 24-14)10(11)19/h5-6,8-11, 14,19H,4H2,1-3H3,(H2,15,2 0)(H,16,21)(H,17,18)/t5-, 6+,8+,9+,10+,11+,14+/m0/s 1; WZWJEECJEZLYRU-RSQHYNSWSA-N |
C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@ H]2CO[C@H](O2)[C@@H]1NC(C)=O)C(N)=O; C[C @H](C(=O)NC(C)C(=O)N)O[C@@H]1[C@H]([C@@H ]2OC[C@H]([C@H]1O)O2)NC(=O)C; CC(C(=O)N) NC(=O)C(C)OC1C(C2OCC(C1O)O2)NC(=O)C; C[C H](NC(=O)[CH](C)O[CH]1[CH](O)[CH]2CO[CH] (O2)[CH]1NC(C)=O)C(N)=O |
2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-oxidanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanamide |
| 10190 |  89B |
1 | C34 H35 F N4 O6 | InChI=1S/C34H35FN4O6/c35- 25-14-12-21(13-15-25)17-2 7(39-33(43)29-19-23-9-4-5 -11-28(23)45-29)32(42)38- 26(18-24-10-6-16-36-31(24 )41)30(40)34(44)37-20-22- 7-2-1-3-8-22/h1-5,7-9,11- 15,19,24,26-27,30,40H,6,1 0,16-18,20H2,(H,36,41)(H, 37,44)(H,38,42)(H,39,43)/ t24-,26+,27-,30-/m0/s1; RXCWWLZLSPDOKP-SNJIXJEUSA-N |
c1ccc(cc1)CNC(=O)[C@H]([C@@H](C[C@@H]2CC CNC2=O)NC(=O)[C@H](Cc3ccc(cc3)F)NC(=O)c4 cc5ccccc5o4)O; O[C@@H]([C@@H](C[C@@H]1CC CNC1=O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c3 oc4ccccc4c3)C(=O)NCc5ccccc5; c1ccc(cc1)C NC(=O)C(C(CC2CCCNC2=O)NC(=O)C(Cc3ccc(cc3 )F)NC(=O)c4cc5ccccc5o4)O; O[CH]([CH](C[C H]1CCCNC1=O)NC(=O)[CH](Cc2ccc(F)cc2)NC(= O)c3oc4ccccc4c3)C(=O)NCc5ccccc5 |
N-[(2S)-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2R,3S)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide |
| 10191 |  89C CHEMBL4444361 |
4 | C17 H15 N O4 | InChI=1S/C17H15NO4/c1-18( 11-7-8-16(21-2)14(19)9-11 )13-10-17(20)22-15-6-4-3- 5-12(13)15/h3-10,19H,1-2H 3; RYPRBMJTFFTZNM-UHFFFAOYSA-N |
COc1ccc(cc1O)N(C)C2=CC(=O)Oc3ccccc23; CN (c1ccc(c(c1)O)OC)C2=CC(=O)Oc3c2cccc3 |
4-[(4-methoxy-3-oxidanyl-phenyl)-methyl-amino]chromen-2-one |
| 10192 |  89D |
1 | C24 H26 F2 N2 O5 S | InChI=1S/C24H26F2N2O5S/c1 -3-34(30,31)27-17-7-8-21- 18(12-17)19-14-28(2)23(29 )13-22(19)32-9-5-4-6-15-1 0-16(25)11-20(26)24(15)33 -21/h7-8,10-14,27,30-31H, 3-6,9H2,1-2H3; VWDSFGMYIKNVLS-UHFFFAOYSA-N |
CCS(Nc1ccc2c(c1)C3=CN(C(=O)C=C3OCCCCc4cc (cc(c4O2)F)F)C)(O)O; c1c3c(c(cc1F)F)Oc4c (C2=CN(C(C=C2OCCCC3)=O)C)cc(cc4)NS(CC)(O )O; CC[S](O)(O)Nc1ccc2Oc3c(F)cc(F)cc3CCC COC4=CC(=O)N(C)C=C4c2c1 |
17-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}-11,13-difluoro-2-methyl-6,7,8,9-tetrahydrodibenzo[4,5:7,8][1,6]dioxacyclododecino[3,2-c]pyridin-3(2H)-one |
| 10193 |  89E CHEMBL1234009 DB03490 ZINC000006575974 |
1 | C15 H11 N3 | InChI=1S/C15H11N3/c1-2-4- 12-11(3-1)9-13-14(17-18-1 5(12)13)10-5-7-16-8-6-10/ h1-8H,9H2,(H,17,18); NHOACLCXCKJMAK-UHFFFAOYSA-N |
C1c2ccccc2c3n[nH]c(c13)c4ccncc4; c1cc2c( Cc3c2n[NH]c3c2ccncc2)cc1; c1ccc-2c(c1)Cc 3c2n[nH]c3c4ccncc4 |
3-pyridin-4-yl-2,4-dihydroindeno[1,2-c]pyrazole |
| 10194 |  89F CHEMBL428892 ZINC000019362650 |
5 | C20 H24 N2 S2 | InChI=1S/C20H24N2S2/c1-21 -9-11-22(12-10-21)18-13-1 5-5-3-4-6-19(15)24-20-8-7 -16(23-2)14-17(18)20/h3-8 ,14,18H,9-13H2,1-2H3/t18- /m0/s1; RLJFTICUTYVZDG-SFHVURJKSA-N |
CSc1ccc2Sc3ccccc3C[C@H](N4CCN(C)CC4)c2c1 ; CSc1ccc2Sc3ccccc3C[CH](N4CCN(C)CC4)c2c 1; CN1CCN(CC1)C2Cc3ccccc3Sc4c2cc(cc4)SC; CN1CCN(CC1)[C@H]2Cc3ccccc3Sc4c2cc(cc4)S C |
1-methyl-4-[(5~{S})-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine; Methiothepin; Metitepine |
| 10195 |  89G CHEMBL4092002 |
1 | C18 H16 N2 O3 | InChI=1S/C18H16N2O3/c1-20 -17(21)12-16(22-2)18(19-2 0)14-10-6-7-11-15(14)23-1 3-8-4-3-5-9-13/h3-12H,1-2 H3; MDTCYTNEBYQKFC-UHFFFAOYSA-N |
CN1C(=O)C=C(C(=N1)c2ccccc2Oc3ccccc3)OC; COC1=CC(=O)N(C)N=C1c2ccccc2Oc3ccccc3; c1 cc(ccc1)Oc2c(cccc2)C=3C(=CC(N(C)N=3)=O)O C |
5-methoxy-2-methyl-6-(2-phenoxyphenyl)pyridazin-3(2H)-one |
| 10196 |  89H |
1 | C12 H10 N2 O3 | InChI=1S/C12H10N2O3/c15-1 1-9-4-3-8(17-6-7-1-2-7)5- 10(9)12(16)14-13-11/h3-5, 7H,1-2,6H2; OIWRUONPGXPTOV-UHFFFAOYSA-N |
c1cc2c(cc1OCC3CC3)C(=O)N=NC2=O; O=C1N=NC (=O)c2cc(OCC3CC3)ccc12 |
6-(cyclopropylmethoxy)phthalazine-1,4-dione |
| 10197 |  89I CHEMBL216697 DB07280 ZINC000020149029 |
2 | C23 H24 N6 O | InChI=1S/C23H24N6O/c1-28( 2)19-7-5-18(6-8-19)22-20( 26-16-27-23(22)24)9-3-17- 4-10-21(25-15-17)29-11-13 -30-14-12-29/h4-8,10,15-1 6H,11-14H2,1-2H3,(H2,24,2 6,27); AINVOEOJEKKMKB-UHFFFAOYSA-N |
CN(C)c1ccc(cc1)c2c(N)ncnc2C#Cc3ccc(nc3)N 4CCOCC4; n3cc(C#Cc2ncnc(N)c2c1ccc(N(C)C) cc1)ccc3N4CCOCC4; CN(C)c1ccc(cc1)c2c(ncn c2N)C#Cc3ccc(nc3)N4CCOCC4 |
5-[4-(DIMETHYLAMINO)PHENYL]-6-[(6-MORPHOLIN-4-YLPYRIDIN-3-YL)ETHYNYL]PYRIMIDIN-4-AMINE |
| 10198 |  89J CHEMBL4068525 |
0 | C12 H13 N3 O | InChI=1S/C12H13N3O/c1-13- 10-8-11(16)15(2)14-12(10) 9-6-4-3-5-7-9/h3-8,13H,1- 2H3; ZRCCUVSDZQJQEX-UHFFFAOYSA-N |
c1ccccc1C=2C(=CC(N(C)N=2)=O)NC; CNC1=CC( =O)N(C)N=C1c2ccccc2; CNC1=CC(=O)N(N=C1c2 ccccc2)C |
2-methyl-5-(methylamino)-6-phenylpyridazin-3(2H)-one |
| 10199 |  89K |
2 | C34 H42 N4 O6 | InChI=1S/C34H42N4O6/c39-3 0(34(43)36-21-23-12-5-2-6 -13-23)26(19-25-15-9-17-3 5-31(25)40)37-32(41)27(18 -22-10-3-1-4-11-22)38-33( 42)29-20-24-14-7-8-16-28( 24)44-29/h2,5-8,12-14,16, 20,22,25-27,30,39H,1,3-4, 9-11,15,17-19,21H2,(H,35, 40)(H,36,43)(H,37,41)(H,3 8,42)/t25-,26-,27-,30-/m0 /s1; QBWBVQMSMXVSSF-YRUYCOJQSA-N |
O[CH]([CH](C[CH]1CCCNC1=O)NC(=O)[CH](CC2 CCCCC2)NC(=O)c3oc4ccccc4c3)C(=O)NCc5cccc c5; c1ccc(cc1)CNC(=O)C(C(CC2CCCNC2=O)NC( =O)C(CC3CCCCC3)NC(=O)c4cc5ccccc5o4)O; c1 ccc(cc1)CNC(=O)[C@H]([C@H](C[C@@H]2CCCNC 2=O)NC(=O)[C@H](CC3CCCCC3)NC(=O)c4cc5ccc cc5o4)O; O[C@@H]([C@H](C[C@@H]1CCCNC1=O) NC(=O)[C@H](CC2CCCCC2)NC(=O)c3oc4ccccc4c 3)C(=O)NCc5ccccc5 |
N-[(2S)-3-cyclohexyl-1-oxidanylidene-1-[[(2S,3S)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide |
| 10200 |  89L CHEMBL3958704 |
2 | C26 H27 N O5 | InChI=1S/C26H27NO5/c1-19( 9-14-25(28)29)15-17-32-24 -7-4-3-6-22(24)18-27(2)26 (30)21-12-10-20(11-13-21) 23-8-5-16-31-23/h3-8,10-1 3,15-16H,9,14,17-18H2,1-2 H3,(H,28,29)/b19-15+; WZFMWAHUFRLQRH-XDJHFCHBSA-N |
CC(=CCOc1ccccc1CN(C)C(=O)c2ccc(cc2)c3ccc o3)CCC(=O)O; C/C(=C\COc1ccccc1CN(C)C(=O) c2ccc(cc2)c3ccco3)/CCC(=O)O; CN(Cc1ccccc 1OCC=C(C)CCC(O)=O)C(=O)c2ccc(cc2)c3occc3 ; CN(Cc1ccccc1OC\C=C(C)\CCC(O)=O)C(=O)c2 ccc(cc2)c3occc3 |
(E)-6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-methyl-amino]methyl]phenoxy]-4-methyl-hex-4-enoic acid |