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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 31001 | KIT CHEMBL5419012 |
1 | C28 H33 N13 O8 | InChI=1S/C28H33N13O8/c29- 23-17-25(35-9-33-23)40(11 -37-17)27-21(46)20(45)13( 49-27)7-39-5-1-2-14-38-18 -24(30)34-10-36-26(18)41( 14)28-22(47)19(44)12(48-2 8)6-32-15(42)3-4-31-16(43 )8-39/h9-13,19-22,27-28,4 4-47H,3-8H2,(H,31,43)(H,3 2,42)(H2,29,33,35)(H2,30, 34,36)/t12-,13-,19-,20-,2 1-,22-,27-,28-/m1/s1; VNLJLUGLNRIXOB-QJYUSYPVSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CN4CC#Cc5nc6c (N)ncnc6n5[CH]7O[CH](CNC(=O)CCNC(=O)C4)[ CH](O)[CH]7O)[CH](O)[CH]3O; Nc1ncnc2n(cn c12)[C@@H]3O[C@H](CN4CC#Cc5nc6c(N)ncnc6n 5[C@@H]7O[C@H](CNC(=O)CCNC(=O)C4)[C@@H]( O)[C@H]7O)[C@@H](O)[C@H]3O; c1nc(c2c(n1) n(cn2)C3C(C(C(O3)CN4CC#Cc5nc6c(ncnc6n5C7 C(C(C(O7)CNC(=O)CCNC(=O)C4)O)O)N)O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)CN4CC#Cc5nc6c(ncnc6n5[C@H]7[C@@H] ([C@@H]([C@H](O7)CNC(=O)CCNC(=O)C4)O)O)N )O)O)N |
(1~{R},23~{R},24~{S},25~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-24,25-bis(oxidanyl)-26-oxa-2,4,6,9,14,17,21-heptazatetracyclo[21.2.1.0^{2,10}.0^{3,8}]hexacosa-3(8),4,6,9-tetraen-11-yne-16,20-dione |
| 31002 | KIU ZINC000098209077 |
23 | C15 H11 N O7 | InChI=1S/C15H11NO7/c17-14 (18)10-5-11(15(19)20)7-13 (6-10)23-8-9-2-1-3-12(4-9 )16(21)22/h1-7H,8H2,(H,17 ,18)(H,19,20); YOVLZJGSLBCISL-UHFFFAOYSA-N |
OC(=O)c1cc(OCc2cccc(c2)[N+]([O-])=O)cc(c 1)C(O)=O; [O-][N+](=O)c1cccc(c1)COc2cc(c c(c2)C(=O)O)C(=O)O; c1cc(cc(c1)[N+](=O)[ O-])COc2cc(cc(c2)C(=O)O)C(=O)O |
5-[(3-nitrobenzyl)oxy]benzene-1,3-dicarboxylic acid |
| 31003 | KIV CHEMBL146554 DB04074 ZINC000001532553 |
14 | C5 H8 O3 | InChI=1S/C5H8O3/c1-3(2)4( 6)5(7)8/h3H,1-2H3,(H,7,8); QHKABHOOEWYVLI-UHFFFAOYSA-N |
O=C(C(=O)O)C(C)C; CC(C)C(=O)C(O)=O; CC(C )C(=O)C(=O)O |
3-METHYL-2-OXOBUTANOIC ACID; ALPHA-KETOISOVALERIC ACID; KETOVALINE |
| 31004 | KIW ZINC000098209078 |
22 | C15 H12 N2 O6 | InChI=1S/C15H12N2O6/c18-1 4(19)10-5-11(15(20)21)7-1 2(6-10)16-8-9-2-1-3-13(4- 9)17(22)23/h1-7,16H,8H2,( H,18,19)(H,20,21); OJGIZUUIUXRITB-UHFFFAOYSA-N |
OC(=O)c1cc(NCc2cccc(c2)[N+]([O-])=O)cc(c 1)C(O)=O; c1cc(cc(c1)[N+](=O)[O-])CNc2cc (cc(c2)C(=O)O)C(=O)O; [O-][N+](=O)c1cccc (c1)CNc2cc(cc(c2)C(=O)O)C(=O)O |
5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid |
| 31005 | KIX | 6 | C8 H10 B O3 | InChI=1S/C8H10BO3/c10-9(1 1)8-4-2-1-3-7(8)5-6-12-9/ h1-4,10-11H,5-6H2; MFYYVEPZJUPHCD-UHFFFAOYSA-N |
B1(c2ccccc2CCO1)(O)O; O[B]1(O)OCCc2ccccc 12 |
1,1-bis(oxidanyl)-3,4-dihydro-2,1$l^{4}-benzoxaborinine; 3,4-dihydro-1H-1l4-benzo[c][1,2]oxaborinine-1,1-diol |
| 31006 | KIY | 4 | C17 H21 N3 O | InChI=1S/C17H21N3O/c1-12- 18-16-10-14(21-11-13-4-5- 13)6-7-15(16)17(19-12)20- 8-2-3-9-20/h6-7,10,13H,2- 5,8-9,11H2,1H3; SDNSIQOGTASSGM-UHFFFAOYSA-N |
Cc1nc2cc(ccc2c(n1)N3CCCC3)OCC4CC4; Cc1nc 2cc(OCC3CC3)ccc2c(n1)N1CCCC1; Cc1nc2cc(O CC3CC3)ccc2c(n1)N4CCCC4 |
7-(cyclopropylmethoxy)-2-methyl-4-(pyrrolidin-1-yl)quinazoline |
| 31007 | KIZ | 3 | C11 H16 F N2 O | InChI=1S/C11H15FN2O/c1-14 (2)11(15)10(13)7-8-3-5-9( 12)6-4-8/h3-6,10H,7,13H2, 1-2H3/p+1/t10-/m1/s1; SLKQPFCNEFCUMC-SNVBAGLBSA-O |
CN(C)C(=O)[C@@H](Cc1ccc(cc1)F)[NH3+]; CN (C)C(=O)[CH]([NH3+])Cc1ccc(F)cc1; CN(C)C (=O)[C@H]([NH3+])Cc1ccc(F)cc1; CN(C)C(=O )C(Cc1ccc(cc1)F)[NH3+] |
[(2~{R})-1-(dimethylamino)-3-(4-fluorophenyl)-1-oxidanylidene-propan-2-yl]azanium |
| 31008 | KJ0 | 4 | C30 H40 N4 O6 | InChI=1S/C30H40N4O6/c35-2 6(30(39)32-21-12-13-21)22 (16-20-10-6-14-31-27(20)3 6)33-28(37)23(15-18-7-2-1 -3-8-18)34-29(38)25-17-19 -9-4-5-11-24(19)40-25/h4- 5,9,11,17-18,20-23,26,35H ,1-3,6-8,10,12-16H2,(H,31 ,36)(H,32,39)(H,33,37)(H, 34,38)/t20-,22-,23-,26-/m 0/s1; FLHCDUBGBDAQOK-SZBRSHHCSA-N |
c1ccc2c(c1)cc(o2)C(=O)NC(CC3CCCCC3)C(=O) NC(CC4CCCNC4=O)C(C(=O)NC5CC5)O; c1ccc2c( c1)cc(o2)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C @@H](C[C@@H]4CCCNC4=O)[C@@H](C(=O)NC5CC5 )O; O[C@@H]([C@H](C[C@@H]1CCCNC1=O)NC(=O )[C@H](CC2CCCCC2)NC(=O)c3oc4ccccc4c3)C(= O)NC5CC5; O[CH]([CH](C[CH]1CCCNC1=O)NC(= O)[CH](CC2CCCCC2)NC(=O)c3oc4ccccc4c3)C(= O)NC5CC5 |
N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-benzofuran-2-carboxamide |
| 31009 | KJ1 | 1 | C17 H34 N2 O2 | InChI=1S/C17H34N2O2/c1-2- 3-4-5-8-11-14-17(21)19-15 -12-9-6-7-10-13-16(18)20/ h2-15H2,1H3,(H2,18,20)(H, 19,21); SKOHWEXHBDBESR-UHFFFAOYSA-N |
CCCCCCCCC(=O)NCCCCCCCC(=O)N; CCCCCCCCC(= O)NCCCCCCCC(N)=O; C(CNC(CCCCCCCC)=O)CCCC CC(=O)N |
N-(8-amino-8-oxooctyl)nonanamide |
| 31010 | KJ2 DB08045 ZINC000016051828 |
2 | C18 H18 Cl N3 O3 | InChI=1S/C18H18ClN3O3/c19 -15-8-13(16(23)9-17(15)24 )18-14(10-21-22-18)11-2-4 -12(5-3-11)25-7-1-6-20/h2 -5,8-10,23-24H,1,6-7,20H2 ,(H,21,22); XDDGJOIYZAMLBW-UHFFFAOYSA-N |
c1cc(ccc1c2cn[nH]c2c3cc(c(cc3O)O)Cl)OCCC N; Clc3c(O)cc(O)c(c1c(cnn1)c2ccc(OCCCN)c c2)c3; NCCCOc1ccc(cc1)c2cn[nH]c2c3cc(Cl) c(O)cc3O |
4-{4-[4-(3-AMINOPROPOXY)PHENYL]-1H-PYRAZOL-5-YL}-6-CHLOROBENZENE-1,3-DIOL |
| 31011 | KJ3 | 4 | C28 H28 F N O6 | InChI=1S/C28H28FNO6/c1-4- 34-25-16-19(29)10-11-22(2 5)27-30-23(17(2)36-27)13- 14-35-24-12-9-18(15-26(33 -3)28(31)32)20-7-5-6-8-21 (20)24/h5-12,16,26H,4,13- 15H2,1-3H3,(H,31,32)/t26- /m0/s1; BNRQWRQKSSACOQ-SANMLTNESA-N |
CCOc1cc(ccc1c2nc(c(o2)C)CCOc3ccc(c4c3ccc c4)C[C@@H](C(=O)O)OC)F; CCOc1cc(F)ccc1c2 oc(C)c(CCOc3ccc(C[C@H](OC)C(O)=O)c4ccccc 34)n2; O=C(O)C(OC)Cc1ccc(OCCc2nc(oc2C)c2 ccc(F)cc2OCC)c2ccccc21; CCOc1cc(F)ccc1c2 oc(C)c(CCOc3ccc(C[CH](OC)C(O)=O)c4ccccc3 4)n2; CCOc1cc(ccc1c2nc(c(o2)C)CCOc3ccc(c 4c3cccc4)CC(C(=O)O)OC)F |
(2S)-3-(4-{2-[2-(2-ethoxy-4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy}naphthalen-1-yl)-2-methoxypropanoic acid |
| 31012 | KJ4 | 1 | C24 H46 N10 | InChI=1S/C24H46N10/c1-31( 15-17-32-14-12-30-23(32)2 7)16-18-33-19-21(10-5-11- 29-22(25)26)34(24(33)28)1 3-6-9-20-7-3-2-4-8-20/h12 ,14,20-21,28H,2-11,13,15- 19H2,1H3,(H2,27,30)(H4,25 ,26,29)/b28-24-/t21-/m0/s 1; LDGRSKSJJICZTA-QTEAAIINSA-N |
[H]/N=C\1/N(C[C@@H](N1CCCC2CCCCC2)CCCN/C (=N/[H])/N)CCN(C)CCn3ccnc3N; CN(CCN1C[CH ](CCCNC(N)=N)N(CCCC2CCCCC2)C1=N)CCn3ccnc 3N; C(CCC2CN(CCN(C)CCn1ccnc1N)\C(=N)N2CC CC3CCCCC3)N\C(=N)N; CN(CCN1C[C@H](CCCNC( N)=N)N(CCCC2CCCCC2)C1=N)CCn3ccnc3N; CN(C Cn1ccnc1N)CCN2CC(N(C2=N)CCCC3CCCCC3)CCCN C(=N)N |
N-{3-[(2Z,4S)-1-(2-{[2-(2-amino-1H-imidazol-1-yl)ethyl](methyl)amino}ethyl)-3-(3-cyclohexylpropyl)-2-iminoimidazolidin-4-yl]propyl}guanidine |
| 31013 | KJ5 | 1 | C8 H7 F4 N O2 S | InChI=1S/C8H7F4NO2S/c1-2- 3-4(9)6(11)8(16(13,14)15) 7(12)5(3)10/h2H2,1H3,(H2, 13,14,15); HHQRZAKPYDZJGB-UHFFFAOYSA-N |
CCc1c(c(c(c(c1F)F)S(=O)(=O)N)F)F; CCc1c( F)c(F)c(c(F)c1F)[S](N)(=O)=O |
4-ethyl-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide |
| 31014 | KJ6 CHEMBL54907 ZINC000004273393 |
3 | C6 H6 O3 | InChI=1S/C6H6O3/c1-4-2-5( 7)3-6(8)9-4/h2-3,7H,1H3; NSYSSMYQPLSPOD-UHFFFAOYSA-N |
CC1=CC(=CC(=O)O1)O | 6-methyl-4-oxidanyl-pyran-2-one |
| 31015 | KJ7 | 1 | C10 H13 N3 | InChI=1S/C10H13N3/c11-10- 12-7-9(13-10)6-8-4-2-1-3- 5-8/h1-5,9H,6-7H2,(H3,11, 12,13)/t9-/m0/s1; OZKGTJHTWRZQLA-VIFPVBQESA-N |
NC1=NC[C@H](Cc2ccccc2)N1; NC1=NC[CH](Cc2 ccccc2)N1; c1ccc(cc1)C[C@H]2CN=C(N2)N; c 1ccc(cc1)CC2CN=C(N2)N; C=1(N)NC(CN=1)Cc2 ccccc2 |
(5S)-5-benzyl-4,5-dihydro-1H-imidazol-2-amine |
| 31016 | KJ8 CHEMBL2347963 ZINC000095601910 |
1 | C31 H31 N5 O3 | InChI=1S/C31H31N5O3/c1-36 (2)17-16-26(38)34-24-15-9 -14-23(18-24)27-28-30(35- 25(19-37)21-10-5-3-6-11-2 1)32-20-33-31(28)39-29(27 )22-12-7-4-8-13-22/h3-15, 18,20,25,37H,16-17,19H2,1 -2H3,(H,34,38)(H,32,33,35 )/t25-/m1/s1; ASCVQXWPIHGQIB-RUZDIDTESA-N |
CN(C)CCC(=O)Nc1cccc(c1)c2c(oc3ncnc(N[C@H ](CO)c4ccccc4)c23)c5ccccc5; CN(C)CCC(=O) Nc1cccc(c1)c2c3c(ncnc3oc2c4ccccc4)NC(CO) c5ccccc5; CN(C)CCC(=O)Nc1cccc(c1)c2c3c(n cnc3oc2c4ccccc4)N[C@H](CO)c5ccccc5; CN(C )CCC(=O)Nc1cccc(c1)c2c(oc3ncnc(N[CH](CO) c4ccccc4)c23)c5ccccc5; O=C(Nc5cccc(c1c3c (ncnc3oc1c2ccccc2)NC(c4ccccc4)CO)c5)CCN( C)C |
N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]-N~3~,N~3~-dimethyl-beta-alaninamide |
| 31017 | KJ9 | 4 | C37 H69 O17 P | InChI=1S/C37H69O17P/c1-3- 5-7-9-11-13-15-17-19-21-3 3(43)53-29(26-49-32(42)20 -18-16-14-12-10-8-6-4-2)2 7-52-55(47,48)51-25-28(39 )24-50-37(36(45)46)22-30( 40)34(44)35(54-37)31(41)2 3-38/h28-31,34-35,38-41,4 4H,3-27H2,1-2H3,(H,45,46) (H,47,48)/t28-,29+,30+,31 +,34-,35+,37+/m1/s1; ATJBCTLIIQRQQQ-KWTBEUQISA-N |
CCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCC) CO[P](O)(=O)OC[CH](O)CO[C]1(C[CH](O)[CH] (O)[CH](O1)[CH](O)CO)C(O)=O; CCCCCCCCCCC (=O)OCC(OC(=O)CCCCCCCCCCC)COP(=O)(O)OCC( O)COC1(CC(O)C(O)C(O1)C(O)CO)C(=O)O; CCCC CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCC)CO P(=O)(O)OC[C@@H](CO[C@]1(C[C@@H]([C@H]([ C@@H](O1)[C@H](CO)O)O)O)C(=O)O)O; CCCCCC CCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)(O )OCC(COC1(CC(C(C(O1)C(CO)O)O)O)C(=O)O)O; CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC CC)CO[P](O)(=O)OC[C@H](O)CO[C@]1(C[C@H]( O)[C@@H](O)[C@@H](O1)[C@@H](O)CO)C(O)=O |
(2R,5S,8S)-2,5-dihydroxy-5,10-dioxo-8-[(undecanoyloxy)methyl]-4,6,9-trioxa-5lambda~5~-phosphahenicosan-1-yl 3-deoxy-alpha-L-altro-oct-2-ulopyranosidonic acid |
| 31018 | KJB | 1 | C28 H33 F3 N8 O2 | InChI=1S/C28H33F3N8O2/c1- 17(2)41-23-15-32-16-34-26 (23)20-4-5-21-22(12-20)36 -27(35-21)37-24-13-19(6-7 -33-24)18(3)38-8-10-39(11 -9-38)25(40)14-28(29,30)3 1/h4-7,12-13,15-18,27,35- 36H,8-11,14H2,1-3H3,(H,33 ,37)/t18-,27+/m1/s1; PETZDHZEDSUUQC-CLYVBNDRSA-N |
C[C@H](c1ccnc(c1)N[C@H]2Nc3ccc(cc3N2)c4c (cncn4)OC(C)C)N5CCN(CC5)C(=O)CC(F)(F)F; CC(C)Oc1cncnc1c2ccc3c(c2)NC(N3)Nc4cc(ccn 4)C(C)N5CCN(CC5)C(=O)CC(F)(F)F; CC(C)Oc1 cncnc1c2ccc3N[CH](Nc4cc(ccn4)[CH](C)N5CC N(CC5)C(=O)CC(F)(F)F)Nc3c2; CC(C)Oc1cncn c1c2ccc3N[C@H](Nc4cc(ccn4)[C@@H](C)N5CCN (CC5)C(=O)CC(F)(F)F)Nc3c2; CC(c1ccnc(NC2 Nc3ccc(cc3N2)c2ncncc2OC(C)C)c1)N1CCN(CC1 )C(=O)CC(F)(F)F |
3,3,3-tris(fluoranyl)-1-[4-[(1~{R})-1-[2-[[(2~{S})-5-(5-propan-2-yloxypyrimidin-4-yl)-2,3-dihydro-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]propan-1-one |
| 31019 | KJC CHEMBL3685469 ZINC000148294282 |
4 | C22 H26 N8 O3 | InChI=1S/C22H26N8O3/c1-22 (2,33)11-25-20(31)19-17(1 0-30(3)29-19)28-21(32)18- 16(26-14-8-23-12-24-9-14) 7-6-15(27-18)13-4-5-13/h6 -10,12-13,26,33H,4-5,11H2 ,1-3H3,(H,25,31)(H,28,32); KQDRIBLXDBIQSF-UHFFFAOYSA-N |
CC(C)(CNC(=O)c1c(cn(n1)C)NC(=O)c2c(ccc(n 2)C3CC3)Nc4cncnc4)O; Cn1cc(NC(=O)c2nc(cc c2Nc3cncnc3)C4CC4)c(n1)C(=O)NCC(C)(C)O; O=C(NCC(C)(C)O)c1nn(C)cc1NC(=O)c1nc(ccc1 Nc1cncnc1)C1CC1 |
6-cyclopropyl-N-{3-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-methyl-1H-pyrazol-4-yl}-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide |
| 31020 | KJD CHEMBL4467571 |
2 | C17 H13 F2 N3 O3 S | InChI=1S/C17H13F2N3O3S/c1 8-14-6-10(7-15(19)16(14)2 3)13-5-11(8-22-17(13)20)9 -1-3-12(4-2-9)26(21,24)25 /h1-8,23H,(H2,20,22)(H2,2 1,24,25); MTBXQYCZMOAADV-UHFFFAOYSA-N |
c1cc(ccc1c2cc(c(nc2)N)c3cc(c(c(c3)F)O)F) S(=O)(=O)N; Nc1ncc(cc1c2cc(F)c(O)c(F)c2) c3ccc(cc3)[S](N)(=O)=O; c1(cnc(N)c(c1)c2 cc(F)c(c(c2)F)O)c3ccc(cc3)S(N)(=O)=O |
4-[6-amino-5-(3,5-difluoro-4-hydroxyphenyl)pyridin-3-yl]benzene-1-sulfonamide |
| 31021 | KJE | 8 | C21 H25 N2 O2 | InChI=1S/C21H25N2O2/c1-3- 14-10-15-11-18(21(24)25-2 )20-17(8-9-23(12-14)13-15 )16-6-4-5-7-19(16)22-20/h 4-7,10,12,15,17-18H,3,8-9 ,11,13H2,1-2H3/q+1/t15-,1 7+,18+/m0/s1; ULODILYUCKTWMV-CGTJXYLNSA-N |
CCC1=C[C@H]2C[C@@H](C(=O)OC)C3=Nc4ccccc4 [C@H]3CC[N@@+](=C1)C2; CCC1=CC2CC(C3=Nc4 ccccc4C3CC[N+](=C1)C2)C(=O)OC; CCC1=C[C@ H]2C[C@H](C3=Nc4ccccc4C3CC[N+](=C1)C2)C( =O)OC; CCC1=C[CH]2C[CH](C(=O)OC)C3=Nc4cc ccc4[CH]3CC[N+](=C1)C2 |
18-carboxymethoxy-cleaviminium |
| 31022 | KJF | 3 | C14 H21 N2 O | InChI=1S/C14H20N2O/c15-13 (14(17)16-10-4-5-11-16)9- 8-12-6-2-1-3-7-12/h1-3,6- 7,13H,4-5,8-11,15H2/p+1/t 13-/m1/s1; WCADMWMQCHZJOA-CYBMUJFWSA-O |
[NH3+][CH](CCc1ccccc1)C(=O)N2CCCC2; [NH3 +][C@H](CCc1ccccc1)C(=O)N2CCCC2; c1ccc(c c1)CC[C@H](C(=O)N2CCCC2)[NH3+]; c1ccc(cc 1)CCC(C(=O)N2CCCC2)[NH3+] |
[(2~{R})-1-oxidanylidene-4-phenyl-1-pyrrolidin-1-yl-butan-2-yl]azanium |
| 31023 | KJG CHEMBL480678 ZINC000001676595 |
2 | C18 H12 O4 | InChI=1S/C18H12O4/c19-15- 13(11-7-3-1-4-8-11)16(20) 18(22)14(17(15)21)12-9-5- 2-6-10-12/h1-10,19,22H; HZKFHDXTSAYOSN-UHFFFAOYSA-N |
c1ccc(cc1)C2=C(C(=O)C(=C(C2=O)O)c3ccccc3 )O; OC1=C(C(=O)C(=C(C1=O)c2ccccc2)O)c3cc ccc3; O=C1C(=C(O)C(=O)C(=C1O)c2ccccc2)c3 ccccc3 |
2~3~,2~6~-dihydroxy[1~1~,2~1~:2~4~,3~1~-terphenyl]-2~2~,2~5~-dione |
| 31024 | KJH | 2 | C11 H8 O | InChI=1S/C11H8O/c1-8-10-5 -3-2-4-9(10)6-7-11(8)12/h 2-7H,1H2; CPUOMPRQOCEZSL-UHFFFAOYSA-N |
C=C1C(=O)C=Cc2ccccc12; C=C1c2ccccc2C=CC1 =O |
1-methylidenenaphthalen-2-one |
| 31025 | KJI | 1 | C17 H16 N4 O | InChI=1S/C17H16N4O/c1-12- 6-8-18-10-16(12)21-17(22) 11-20-15-7-9-19-14-5-3-2- 4-13(14)15/h2-10H,11H2,1H 3,(H,19,20)(H,21,22); OZRCAPIRQWCXDS-UHFFFAOYSA-N |
Cc1ccncc1NC(=O)CNc2ccnc3ccccc23; O=C(Nc1 cnccc1C)CNc1ccnc2ccccc21; Cc1ccncc1NC(=O )CNc2ccnc3c2cccc3 |
N-(4-methylpyridin-3-yl)-N~2~-(quinolin-4-yl)glycinamide |
| 31026 | KJJ | 1 | C35 H41 F N2 O4 | InChI=1S/C35H41FN2O4/c1-2 0-24-12-9-15-41-32(24)28( 36)17-25(20)31-27-19-38(1 8-23-16-26(23)22-10-7-6-8 -11-22)14-13-29(27)37-21( 2)30(31)33(34(39)40)42-35 (3,4)5/h6-8,10-11,17,23,2 6,33H,9,12-16,18-19H2,1-5 H3,(H,39,40)/t23-,26+,33+ /m1/s1; BXDYSLFANINKPQ-VEWAMZQOSA-N |
Cc1nc2CCN(C[C@H]3C[C@H]3c4ccccc4)Cc2c(c5 cc(F)c6OCCCc6c5C)c1[C@H](OC(C)(C)C)C(O)= O; Cc1c(cc(c2c1CCCO2)F)c3c4c(nc(c3[C@@H] (C(=O)O)OC(C)(C)C)C)CCN(C4)C[C@H]5C[C@H] 5c6ccccc6; Cc1nc2CCN(C[CH]3C[CH]3c4ccccc 4)Cc2c(c5cc(F)c6OCCCc6c5C)c1[CH](OC(C)(C )C)C(O)=O; Cc1c(cc(c2c1CCCO2)F)c3c4c(nc( c3C(C(=O)O)OC(C)(C)C)C)CCN(C4)CC5CC5c6cc ccc6 |
|
| 31027 | KJK CHEMBL4463697 DB16338 |
12 | C19 H28 B N3 O5 | InChI=1S/C19H28BN3O5/c21- 8-9-22-14-6-4-12(5-7-14)1 0-17(24)23-16-11-13-2-1-3 -15(19(25)26)18(13)28-20( 16)27/h1-3,12,14,16,22,27 H,4-11,21H2,(H,23,24)(H,2 5,26)/t12-,14-,16-/m0/s1; PFZUWUXKQPRWAL-NOLJZWGESA-N |
B1([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)CC3CC C(CC3)NCCN)O; NCCN[CH]1CC[CH](CC1)CC(=O) N[CH]2Cc3cccc(C(O)=O)c3OB2O; B1(C(Cc2ccc c(c2O1)C(=O)O)NC(=O)CC3CCC(CC3)NCCN)O; N CCN[C@@H]1CC[C@H](CC1)CC(=O)N[C@H]2Cc3cc cc(C(O)=O)c3OB2O |
(3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid |
| 31028 | KJL CHEMBL241106 ZINC000049946927 |
16 | C42 H62 N2 O7 S | InChI=1S/C42H62N2O7S/c1-2 5(2)20-37(50-42(48)43-11) 40-44-34(24-52-40)39-30(7 )15-13-14-29(6)38(49-12)3 3(10)35(45)19-17-26(3)21- 28(5)22-32(9)36(46)23-27( 4)16-18-31(8)41(47)51-39/ h13-15,17-19,21-25,30,32- 33,35-39,45-46H,16,20H2,1 -12H3,(H,43,48)/b15-13+,1 9-17+,26-21-,27-23+,28-22 -,29-14+,31-18+/t30-,32-, 33-,35+,36+,37-,38+,39-/m 0/s1; CUYVVUGLFUIZAZ-YYRKZZGWSA-N |
CNC(=O)O[C@@H](CC(C)C)c1scc(n1)[C@H]2OC( =O)/C(=C/C/C(=C/[C@@H](O)[C@@H](C)\C=C(C )/C=C(C)\C=C\[C@@H](O)[C@H](C)[C@H](OC)\ C(=C\C=C\[C@@H]2C)C)C)C; CNC(=O)O[CH](CC (C)C)c1scc(n1)[CH]2OC(=O)C(=CCC(=C[CH](O )[CH](C)C=C(C)C=C(C)C=C[CH](O)[CH](C)[CH ](OC)C(=CC=C[CH]2C)C)C)C; C[C@H]1/C=C/C= C(/[C@H]([C@H]([C@@H](/C=C/C(=C\C(=C/[C@ @H]([C@@H](/C=C(/C/C=C(/C(=O)O[C@@H]1c2c sc(n2)[C@H](CC(C)C)OC(=O)NC)\C)\C)O)C)\C )/C)O)C)OC)\C; O=C(OC(CC(C)C)c1nc(cs1)C1 OC(=O)C(C)=CCC(C)=CC(O)C(C)C=C(C)C=C(C)C =CC(O)C(C)C(OC)C(C)=CC=CC1C)NC; CC1C=CC= C(C(C(C(C=CC(=CC(=CC(C(C=C(CC=C(C(=O)OC1 c2csc(n2)C(CC(C)C)OC(=O)NC)C)C)O)C)C)C)O )C)OC)C |
Archazolid A; (1S)-1-{4-[(2S,3S,4E,6E,8S,9S,10R,11E,13Z,15Z,17S,18S,19E,22E)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutyl methylcarbamate |
| 31029 | KJM CHEMBL4560149 |
1 | C11 H13 Cl N2 | InChI=1S/C11H13ClN2/c12-9 -4-1-3-8(7-9)11(10(13)14) 5-2-6-11/h1,3-4,7H,2,5-6H 2,(H3,13,14); XNPVOSOTFKAKIZ-UHFFFAOYSA-N |
[H]/N=C(\C1(CCC1)c2cccc(c2)Cl)/N; NC(=N) C1(CCC1)c2cccc(Cl)c2; N\C(=N)C1(CCC1)c2c c(ccc2)Cl; c1cc(cc(c1)Cl)C2(CCC2)C(=N)N |
1-(3-chlorophenyl)cyclobutane-1-carboximidamide |
| 31030 | KJN | 3 | C12 H19 N2 O | InChI=1S/C12H18N2O/c1-14( 2)12(15)11(13)9-8-10-6-4- 3-5-7-10/h3-7,11H,8-9,13H 2,1-2H3/p+1/t11-/m1/s1; QEESVUFHIWOBTA-LLVKDONJSA-O |
CN(C)C(=O)C(CCc1ccccc1)[NH3+]; CN(C)C(=O )[CH]([NH3+])CCc1ccccc1; CN(C)C(=O)[C@@H ](CCc1ccccc1)[NH3+]; CN(C)C(=O)[C@H]([NH 3+])CCc1ccccc1 |
[(2~{R})-1-(dimethylamino)-1-oxidanylidene-4-phenyl-butan-2-yl]azanium |
| 31031 | KJO | 1 | C14 H12 N2 O | InChI=1S/C14H12N2O/c1-11( 12-6-5-9-15-10-12)14(17)1 6-13-7-3-2-4-8-13/h2-10H, 1H2,(H,16,17); SAMABBIQJZLRPK-UHFFFAOYSA-N |
O=C(Nc1ccccc1)C(=C)c1cccnc1; C=C(C(=O)Nc 1ccccc1)c2cccnc2; C=C(c1cccnc1)C(=O)Nc2c cccc2 |
N-phenyl-2-(pyridin-3-yl)prop-2-enamide |
| 31032 | KJP CHEMBL4469869 |
4 | C39 H39 Cl2 N5 O4 | InChI=1S/C39H39Cl2N5O4/c1 -20-15-26(16-21(2)35(20)4 1)50-14-8-9-27-28-11-12-3 0(40)34(33-23(4)42-44(7)2 4(33)5)36(28)46-22(3)18-4 5(38(47)37(27)46)32-19-43 (6)31-13-10-25(39(48)49)1 7-29(31)32/h10-13,15-17,1 9,22H,8-9,14,18H2,1-7H3,( H,48,49)/t22-/m1/s1; BSAYHBZFNXDOIJ-JOCHJYFZSA-N |
C[C@@H]1CN(C(=O)c2n1c3c(ccc(Cl)c3c4c(C)n n(C)c4C)c2CCCOc5cc(C)c(Cl)c(C)c5)c6cn(C) c7ccc(cc67)C(O)=O; Cc1cc(cc(c1Cl)C)OCCCc 2c3ccc(c(c3n4c2C(=O)N(CC4C)c5cn(c6c5cc(c c6)C(=O)O)C)c7c(nn(c7C)C)C)Cl; Cc1cc(cc( c1Cl)C)OCCCc2c3ccc(c(c3n4c2C(=O)N(C[C@H] 4C)c5cn(c6c5cc(cc6)C(=O)O)C)c7c(nn(c7C)C )C)Cl; C(Cc3c4n(c2c(c1c(n(C)nc1C)C)c(Cl) ccc23)C(C)CN(C4=O)c5cn(C)c6c5cc(cc6)C(O) =O)COc7cc(c(c(c7)C)Cl)C; C[CH]1CN(C(=O)c 2n1c3c(ccc(Cl)c3c4c(C)nn(C)c4C)c2CCCOc5c c(C)c(Cl)c(C)c5)c6cn(C)c7ccc(cc67)C(O)=O |
3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-1-methyl-1H-indole-5-carboxylic acid |
| 31033 | KJQ CHEMBL1172781 ZINC000013646297 |
1 | C26 H21 N3 O2 | InChI=1S/C26H21N3O2/c30-1 6-21(18-10-4-1-5-11-18)29 -25-23-22(19-12-6-2-7-13- 19)24(20-14-8-3-9-15-20)3 1-26(23)28-17-27-25/h1-15 ,17,21,30H,16H2,(H,27,28, 29)/t21-/m1/s1; CCGBAJCQZPJWCS-OAQYLSRUSA-N |
c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NC(CO)c 5ccccc5; OC[CH](Nc1ncnc2oc(c3ccccc3)c(c4 ccccc4)c12)c5ccccc5; c1ccc(cc1)c2c3c(ncn c3oc2c4ccccc4)N[C@H](CO)c5ccccc5; OC[C@@ H](Nc1ncnc2oc(c3ccccc3)c(c4ccccc4)c12)c5 ccccc5; n1c(c2c(nc1)oc(c2c3ccccc3)c4cccc c4)NC(c5ccccc5)CO |
(2S)-2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol |
| 31034 | KJR CHEMBL2347965 ZINC000095604151 |
1 | C28 H24 N4 O3 | InChI=1S/C28H24N4O3/c1-18 (34)31-22-14-8-13-21(15-2 2)24-25-27(32-23(16-33)19 -9-4-2-5-10-19)29-17-30-2 8(25)35-26(24)20-11-6-3-7 -12-20/h2-15,17,23,33H,16 H2,1H3,(H,31,34)(H,29,30, 32)/t23-/m1/s1; QTVUEQZXBRDKNW-HSZRJFAPSA-N |
CC(=O)Nc1cccc(c1)c2c3c(ncnc3oc2c4ccccc4) N[C@H](CO)c5ccccc5; CC(=O)Nc1cccc(c1)c2c 3c(ncnc3oc2c4ccccc4)NC(CO)c5ccccc5; CC(= O)Nc1cccc(c1)c2c(oc3ncnc(N[CH](CO)c4cccc c4)c23)c5ccccc5; CC(=O)Nc1cccc(c1)c2c(oc 3ncnc(N[C@H](CO)c4ccccc4)c23)c5ccccc5; O =C(Nc5cccc(c1c3c(ncnc3oc1c2ccccc2)NC(c4c cccc4)CO)c5)C |
N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]acetamide |
| 31035 | KJS CHEMBL3963965 ZINC000498035579 |
4 | C29 H36 N4 O3 | InChI=1S/C29H36N4O3/c1-4- 17-35-25-9-5-23(6-10-25)7 -12-28-30-26-20-24(29-21( 2)31-36-22(29)3)8-11-27(2 6)33(28)14-13-32-15-18-34 -19-16-32/h5-6,8-11,20H,4 ,7,12-19H2,1-3H3; CGWBJJZOKGZCSJ-UHFFFAOYSA-N |
c1c(ccc(c1)CCc4n(c2c(cc(cc2)c3c(noc3C)C) n4)CCN5CCOCC5)OCCC; CCCOc1ccc(cc1)CCc2nc 3cc(ccc3n2CCN4CCOCC4)c5c(noc5C)C; CCCOc1 ccc(CCc2nc3cc(ccc3n2CCN4CCOCC4)c5c(C)onc 5C)cc1 |
5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-[2-(4-propoxyphenyl)ethyl]-1H-benzimidazole |
| 31036 | KJT | 1 | C44 H63 N4 O6 S | InChI=1S/C44H63N4O6S/c1-3 -47(4-2)40-18-16-38-29-42 (43(49)30-39(38)27-40)44( 50)45-20-23-53-25-26-54-2 4-22-48(55(51,52)41-19-17 -36-14-8-9-15-37(36)28-41 )33-35-13-10-21-46(32-35) 31-34-11-6-5-7-12-34/h5-9 ,11-12,14-15,17,19,28,35, 38-39,42,44-45,50H,3-4,10 ,13,16,18,20-27,29-33H2,1 -2H3/q+1/t35-,38?,39?,42? ,44?/m1/s1; NSZMSICZTXQEMY-KGDAMGMLSA-N |
CC[N+](=C1CCC2CC(C(=O)CC2C1)C(NCCOCCOCCN (CC3CCCN(C3)Cc4ccccc4)S(=O)(=O)c5ccc6ccc cc6c5)O)CC; CC[N+](=C1CCC2CC(C(=O)CC2C1) C(NCCOCCOCCN(C[C@@H]3CCCN(C3)Cc4ccccc4)S (=O)(=O)c5ccc6ccccc6c5)O)CC; CC[N+](CC)= C1CCC2CC(C(O)NCCOCCOCCN(C[CH]3CCCN(C3)Cc 4ccccc4)[S](=O)(=O)c5ccc6ccccc6c5)C(=O)C C2C1; CC[N+](CC)=C1CCC2CC(C(O)NCCOCCOCCN (C[C@@H]3CCCN(C3)Cc4ccccc4)[S](=O)(=O)c5 ccc6ccccc6c5)C(=O)CC2C1 |
diethyl-[6-[[2-[2-[2-[naphthalen-2-ylsulfonyl-[[(3~{R})-1-(phenylmethyl)piperidin-3-yl]methyl]amino]ethoxy]ethoxy]ethylamino]-oxidanyl-methyl]-7-oxidanylidene-1,3,4,4~{a},5,6,8,8~{a}-octahydronaphthalen-2-ylidene]azanium |
| 31037 | KJU ZINC000003764782 |
1 | C8 H6 Cl N O2 | InChI=1S/C8H6ClNO2/c9-5-1 -2-7-6(3-5)10-8(11)4-12-7 /h1-3H,4H2,(H,10,11); OBPIPKQQNRACHV-UHFFFAOYSA-N |
Clc2ccc1OCC(=O)Nc1c2; Clc1ccc2OCC(=O)Nc2 c1; c1cc2c(cc1Cl)NC(=O)CO2 |
6-chloro-2H-1,4-benzoxazin-3(4H)-one |
| 31038 | KJV CHEMBL2347960 ZINC000095602148 |
1 | C32 H33 N5 O3 | InChI=1S/C32H33N5O3/c1-37 (2)18-10-17-27(39)35-25-1 6-9-15-24(19-25)28-29-31( 36-26(20-38)22-11-5-3-6-1 2-22)33-21-34-32(29)40-30 (28)23-13-7-4-8-14-23/h3- 9,11-16,19,21,26,38H,10,1 7-18,20H2,1-2H3,(H,35,39) (H,33,34,36)/t26-/m1/s1; KPTUKIAZZFDEOC-AREMUKBSSA-N |
CN(C)CCCC(=O)Nc1cccc(c1)c2c3c(ncnc3oc2c4 ccccc4)N[C@H](CO)c5ccccc5; CN(C)CCCC(=O) Nc1cccc(c1)c2c3c(ncnc3oc2c4ccccc4)NC(CO) c5ccccc5; CN(C)CCCC(=O)Nc1cccc(c1)c2c(oc 3ncnc(N[CH](CO)c4ccccc4)c23)c5ccccc5; CN (C)CCCC(=O)Nc1cccc(c1)c2c(oc3ncnc(N[C@H] (CO)c4ccccc4)c23)c5ccccc5; O=C(Nc5cccc(c 1c3c(ncnc3oc1c2ccccc2)NC(c4ccccc4)CO)c5) CCCN(C)C |
4-(dimethylamino)-N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]butanamide |
| 31039 | KJW ZINC000001715388 |
0 | C6 H13 N O3 | InChI=1S/C6H13NO3/c1-3(2) 5(8)4(7)6(9)10/h3-5,8H,7H 2,1-2H3,(H,9,10)/t4-,5+/m 1/s1; ZAYJDMWJYCTABM-UHNVWZDZSA-N |
CC(C)[CH](O)[CH](N)C(O)=O; CC(C)[C@@H]([ C@H](C(=O)O)N)O; CC(C)C(C(C(=O)O)N)O; CC (C)[C@H](O)[C@@H](N)C(O)=O |
(d)3-hydroxy-Leucine |
| 31040 | KJX CHEMBL4788348 ZINC000006036327 |
1 | C27 H46 O3 | InChI=1S/C27H46O3/c1-17(7 -6-12-25(2,3)30)20-8-9-21 -24-22(11-14-27(20,21)5)2 6(4)13-10-19(28)15-18(26) 16-23(24)29/h16-17,19-24, 28-30H,6-15H2,1-5H3/t17-, 19+,20-,21+,22+,23-,24+,2 6+,27-/m1/s1; BQMSKLCEWBSPPY-IKVTXIKFSA-N |
CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2C(C=C4C3(C CC(C4)O)C)O)C; C[CH](CCCC(C)(C)O)[CH]1CC [CH]2[CH]3[CH](O)C=C4C[CH](O)CC[C]4(C)[C H]3CC[C]12C; CC(C)(O)CCCC(C)C1CCC2C3C(CC C12C)C1(C)CCC(O)CC1=CC3O; C[C@H](CCCC(C) (C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H] 2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C; C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3 [C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC [C@]12C |
(2S,4aS,4bS,7R,8S,8aS,9R,10aR)-7-[(2R,3R)-7-hydroxy-3,7-dimethyloctan-2-yl]-4a,7,8-trimethyltetradecahydrophenanthrene-2,9-diol |
| 31041 | KJY CHEMBL448641 ZINC000013484856 |
2 | C9 H10 O3 | InChI=1S/C9H10O3/c1-5-3-8 (11)6(2)9(12)7(5)4-10/h3- 4,11-12H,1-2H3; XOAAGSCMGLMPKG-UHFFFAOYSA-N |
Cc1cc(c(c(c1C=O)O)C)O; Cc1cc(c(c(O)c1C=O )C)O; Cc1cc(O)c(C)c(O)c1C=O |
2,4-dihydroxy-3,6-dimethylbenzaldehyde |
| 31042 | KJZ CHEMBL1084868 ZINC000049045725 |
4 | C23 H20 Cl N3 O4 | InChI=1S/C23H20ClN3O4/c24 -19-10-3-4-11-20(19)26-21 (28)12-13-22(29)27(15-23( 30)31)25-14-17-8-5-7-16-6 -1-2-9-18(16)17/h1-11,14H ,12-13,15H2,(H,26,28)(H,3 0,31)/b25-14+; HHHUDHYQFQBYIZ-AFUMVMLFSA-N |
OC(=O)CN(\N=C\c1cccc2ccccc12)C(=O)CCC(=O )Nc3ccccc3Cl; Clc3ccccc3NC(=O)CCC(=O)N(/ N=C/c2c1ccccc1ccc2)CC(=O)O; c1ccc2c(c1)c ccc2/C=N/N(CC(=O)O)C(=O)CCC(=O)Nc3ccccc3 Cl; OC(=O)CN(N=Cc1cccc2ccccc12)C(=O)CCC( =O)Nc3ccccc3Cl; c1ccc2c(c1)cccc2C=NN(CC( =O)O)C(=O)CCC(=O)Nc3ccccc3Cl |
[(2E)-1-{4-[(2-chlorophenyl)amino]-4-oxobutanoyl}-2-(naphthalen-1-ylmethylidene)hydrazino]acetic acid |
| 31043 | KK0 ZINC000057937578 |
3 | C10 H10 Cl N O | InChI=1S/C10H10ClNO/c11-8 -3-1-7(2-4-8)9-5-6-10(13) 12-9/h1-4,9H,5-6H2,(H,12, 13)/t9-/m0/s1; BSYBLMDNOUEPRW-VIFPVBQESA-N |
Clc1ccc(cc1)[C@@H]2CCC(=O)N2; c1cc(ccc1[ C@@H]2CCC(=O)N2)Cl; Clc1ccc(cc1)[CH]2CCC (=O)N2; c1cc(ccc1C2CCC(=O)N2)Cl |
(5~{S})-5-(4-chlorophenyl)pyrrolidin-2-one |
| 31044 | KK1 ZINC000098209079 |
18 | C19 H28 N4 O | InChI=1S/C19H28N4O/c1-3-4 -5-6-7-8-13-21-18-14-17(2 2-19(20)23-18)15-9-11-16( 24-2)12-10-15/h9-12,14H,3 -8,13H2,1-2H3,(H3,20,21,2 2,23); HPTZTRACBOHBMX-UHFFFAOYSA-N |
CCCCCCCCNc1cc(nc(N)n1)c2ccc(OC)cc2; n2c( c1ccc(OC)cc1)cc(nc2N)NCCCCCCCC; CCCCCCCC Nc1cc(nc(n1)N)c2ccc(cc2)OC |
6-(4-methoxyphenyl)-N~4~-octylpyrimidine-2,4-diamine |
| 31045 | KK2 ZINC000098209080 |
20 | C15 H15 F3 N4 O | InChI=1S/C15H15F3N4O/c16- 15(17,18)11-3-1-10(2-4-11 )12-9-13(21-14(19)20-12)2 2-5-7-23-8-6-22/h1-4,9H,5 -8H2,(H2,19,20,21); XZLXJMNYYMKDDT-UHFFFAOYSA-N |
FC(F)(F)c1ccc(cc1)c3nc(nc(N2CCOCC2)c3)N; c1cc(ccc1c2cc(nc(n2)N)N3CCOCC3)C(F)(F)F ; Nc1nc(cc(n1)c2ccc(cc2)C(F)(F)F)N3CCOCC 3 |
4-(morpholin-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine |
| 31046 | KK3 ZINC000098209081 |
20 | C17 H19 F3 N4 | InChI=1S/C17H19F3N4/c1-11 -6-8-24(9-7-11)15-10-14(2 2-16(21)23-15)12-2-4-13(5 -3-12)17(18,19)20/h2-5,10 -11H,6-9H2,1H3,(H2,21,22, 23); YZEUYKXNCFTYAI-UHFFFAOYSA-N |
CC1CCN(CC1)c2cc(nc(n2)N)c3ccc(cc3)C(F)(F )F; CC1CCN(CC1)c2cc(nc(N)n2)c3ccc(cc3)C( F)(F)F; FC(F)(F)c1ccc(cc1)c2nc(nc(c2)N3C CC(CC3)C)N |
4-(4-methylpiperidin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine |
| 31047 | KK4 CHEMBL4278109 |
1 | C30 H28 N4 O3 | InChI=1S/C30H28N4O3/c1-4- 8-26-31-28-18(2)9-7-11-24 (28)34(26)16-20-13-14-22- 21(15-20)17-36-25-12-6-5- 10-23(25)27(22)19(3)29-32 -30(35)37-33-29/h5-7,9-15 H,4,8,16-17H2,1-3H3,(H,32 ,33,35)/b27-19+; KWALRLFFHWLMRU-ZXVVBBHZSA-N |
O=C1ON=C(N1)\C(=C2/c4c(COc3c2cccc3)cc(cc 4)Cn5c(CCC)nc6c5cccc6C)C; CCCc1nc2c(cccc 2n1Cc3ccc4c(c3)COc5ccccc5C4=C(C)C6=NOC(= O)N6)C; CCCc1nc2c(cccc2n1Cc3ccc\4c(c3)CO c5ccccc5/C4=C(\C)/C6=NOC(=O)N6)C; CCCc1n c2c(C)cccc2n1Cc3ccc4c(COc5ccccc5C4=C(C)C 6=NOC(=O)N6)c3; CCCc1nc2c(C)cccc2n1Cc3cc c4c(COc5ccccc5/C4=C(C)/C6=NOC(=O)N6)c3 |
3-[(1E)-1-{8-[(4-methyl-2-propyl-1H-benzimidazol-1-yl)methyl]dibenzo[b,e]oxepin-11(6H)-ylidene}ethyl]-1,2,4-oxadiazol-5(4H)-one |
| 31048 | KK5 | 1 | O39 P W11 Zn | InChI=1S/O4P.35O.11W.Zn/c 1-5(2,3)4;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;; BVCBSAVAGUJLPX-UHFFFAOYSA-N |
O=[W]1234O[Zn]56O[W]78(=O)(O1)O2P91=O2%1 0=[W]%11%12(=O[W]22%13(=O)O[W]%10(=O)(O7 )(O%11)O[W]7%10(=O)(O8)O98[W]9(=O)(O5)(O 7)O[W]57(=O)(O6)O11[W](=O)(O3)(O5)(O%12) O[W]1(=O)(O7)(O2)O[W]8(=O)(O9)(O%13)O%10 )(=O)O4; O=[W]123O[Zn]45O[W]67(=O)(O[P-] 89[O]%10%11[W]%12%13(=O)O[W]%14%15%16(=O )O[W]%17%18(=O)(O4)O[W]%19%20(=O)(O5)O[W ]%21(=O)(O%12)(O%14)O[W](=O)(O6)(O%19)(O [W]%10(=O)(O%13)(O7)O[W+]%11(=O)(=O)(O1) O[W](=O)(O2)(O%17)(O%15)[O]8%16%18)[O]9% 20%21)O3; O=[W]1234O[Zn]56O[W]78(=O)(O1) O2[P@@]91=O2%10=[W]%11%12(=O[W]22%13(=O) O[W]%10(=O)(O7)(O%11)O[W]7%10(=O)(O8)O98 [W]9(=O)(O5)(O7)O[W]57(=O)(O6)O11[W](=O) (O3)(O5)(O%12)O[W]1(=O)(O7)(O2)O[W]8(=O) (O9)(O%13)O%10)(=O)O4; O=[W]123O[Zn]45O[ W]67(=O)(O[P@-]89[O]%10%11[W]%12%13(=O)O [W]%14%15%16(=O)O[W]%17%18(=O)(O4)O[W]%1 9%20(=O)(O5)O[W]%21(=O)(O%12)(O%14)O[W]( =O)(O6)(O%19)(O[W]%10(=O)(O%13)(O7)O[W+] %11(=O)(=O)(O1)O[W](=O)(O2)(O%17)(O%15)[ O]8%16%18)[O]9%20%21)O3 |
Zn-substituted alpha-Keggin |
| 31049 | KK6 CHEMBL5206668 |
1 | C31 H29 F N6 O3 | InChI=1S/C31H29FN6O3/c1-4 0-28-14-24-26(15-29(28)41 -2)34-19-35-30(24)36-11-9 -20(10-12-36)17-37-18-21- 5-3-4-6-27(21)38(31(37)39 )23-7-8-25(32)22(13-23)16 -33/h3-8,13-15,19-20H,9-1 2,17-18H2,1-2H3; STWRRCLLHUNQOS-UHFFFAOYSA-N |
COc1cc2c(cc1OC)ncnc2N3CCC(CC3)CN4Cc5cccc c5N(C4=O)c6ccc(c(c6)C#N)F; COc1cc2ncnc(N 3CCC(CC3)CN4Cc5ccccc5N(C4=O)c6ccc(F)c(c6 )C#N)c2cc1OC |
5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxidanylidene-4H-quinazolin-1-yl]-2-fluoranyl-benzenecarbonitrile |
| 31050 | KK7 ZINC000031125080 |
2 | C15 H13 N5 O | InChI=1S/C15H13N5O/c1-20- 10-17-19-14(20)11-5-4-6-1 2(9-11)18-15(21)13-7-2-3- 8-16-13/h2-10H,1H3,(H,18, 21); KMUXXLWWJGMJFW-UHFFFAOYSA-N |
Cn1cnnc1c2cccc(c2)NC(=O)c3ccccn3; Cn1cnn c1c2cccc(NC(=O)c3ccccn3)c2; c3nc(C(Nc2cc (c1n(cnn1)C)ccc2)=O)ccc3 |
N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide |
| 31051 | KK8 | 2 | C22 H18 N6 O | InChI=1S/C22H18N6O/c29-22 (20-12-15(8-10-24-20)17-4 -2-9-23-13-17)26-18-5-1-3 -16(11-18)21-27-25-14-28( 21)19-6-7-19/h1-5,8-14,19 H,6-7H2,(H,26,29); SZZKJPNBENKCOL-UHFFFAOYSA-N |
c1cc(cc(c1)NC(=O)c2cc(ccn2)c3cccnc3)c4nn cn4C5CC5; O=C(Nc1cccc(c1)c2nncn2C3CC3)c4 cc(ccn4)c5cccnc5; N(c3cc(c1nncn1C2CC2)cc c3)C(c4nccc(c4)c5cnccc5)=O |
N-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl][3,4'-bipyridine]-2'-carboxamide |
| 31052 | KK9 | 4 | C16 H16 Cl N O2 | InChI=1S/C16H16ClNO2/c1-3 -16(19)18-13-7-4-11(2)15( 10-13)20-14-8-5-12(17)6-9 -14/h4-10H,3H2,1-2H3,(H,1 8,19); BKDZWIAMJCUKRZ-UHFFFAOYSA-N |
CCC(=O)Nc1ccc(c(c1)Oc2ccc(cc2)Cl)C; CCC( =O)Nc1ccc(C)c(Oc2ccc(Cl)cc2)c1 |
N-[3-(4-chloranylphenoxy)-4-methyl-phenyl]propanamide |
| 31053 | KKA ZINC000098209082 |
1 | C10 H18 N2 O5 S | InChI=1S/C10H18N2O5S/c11- 6(9(14)15)2-1-3-8(13)12-7 (4-5-18)10(16)17/h6-7,18H ,1-5,11H2,(H,12,13)(H,14, 15)(H,16,17)/t6-,7-/m0/s1; SDIJIFRHLPSENI-BQBZGAKWSA-N |
N[C@@H](CCCC(=O)N[C@@H](CCS)C(O)=O)C(O)= O; C(C[C@@H](C(=O)O)N)CC(=O)N[C@@H](CCS) C(=O)O; C(CC(C(=O)O)N)CC(=O)NC(CCS)C(=O) O; O=C(NC(C(=O)O)CCS)CCCC(C(=O)O)N; N[CH ](CCCC(=O)N[CH](CCS)C(O)=O)C(O)=O |
(2S)-2-azanyl-6-oxidanylidene-6-[[(2S)-1-oxidanyl-1-oxidanylidene-4-sulfanyl-butan-2-yl]amino]hexanoic acid |
| 31054 | KKB CHEMBL230158 DB12390 ZINC000028704627 |
4 | C21 H23 F3 O5 S | InChI=1S/C21H23F3O5S/c1-3 -27-17(11-28-16-6-4-15(5- 7-16)21(22,23)24)13-30-18 -8-9-19(14(2)10-18)29-12- 20(25)26/h4-10,17H,3,11-1 3H2,1-2H3,(H,25,26)/t17-/ m1/s1; JWHYSEDOYMYMNM-QGZVFWFLSA-N |
CCO[C@H](COc1ccc(cc1)C(F)(F)F)CSc2ccc(c( c2)C)OCC(=O)O; CCOC(COc1ccc(cc1)C(F)(F)F )CSc2ccc(c(c2)C)OCC(=O)O; CCO[CH](COc1cc c(cc1)C(F)(F)F)CSc2ccc(OCC(O)=O)c(C)c2; CCO[C@H](COc1ccc(cc1)C(F)(F)F)CSc2ccc(OC C(O)=O)c(C)c2 |
Seladelpar |
| 31055 | KKC | 1 | C37 H25 F4 Ir N5 O2 | InChI=1S/C15H13N3O2.2C11H 6F2N.Ir/c19-14-6-7-15(20) 18(14)10-11-4-5-13(17-9-1 1)12-3-1-2-8-16-12;2*12-8 -4-5-9(10(13)7-8)11-3-1-2 -6-14-11;/h1-5,8-9H,6-7,1 0H2;2*1-4,6-7H;/q;;;+3; QUFXSILAYVLQGU-UHFFFAOYSA-N |
c1c(cc2c(c1F)C3=CC=CC=[N]3[Ir+3]245(c6cc (cc(c6C7=CC=CC=[N]47)F)F)[N]8=C(C=CC=C8) C9=[N]5C=C(C=C9)CN1C(=O)CCC1=O)F; Fc1cc( F)c(c([Ir+3]c2cc(F)cc(F)c2c3ccccn3)c1)c4 ccccn4.O=C5CCC(=O)N5Cc6ccc(nc6)c7ccccn7 |
delta-{1-([2,2'-bipyridin]-5-ylmethyl)pyrrolidine-2,5-dione}bis[2-(2,4-difluorophenyl)pyridine)]iridium(III) |
| 31056 | KKD CHEMBL1162494 ZINC000002446417 |
0 | C6 H9 N O5 | InChI=1S/C6H9NO5/c1-3(8)7 -4(6(11)12)2-5(9)10/h4H,2 H2,1H3,(H,7,8)(H,9,10)(H, 11,12)/t4-/m0/s1; OTCCIMWXFLJLIA-BYPYZUCNSA-N |
CC(=O)N[CH](CC(O)=O)C(O)=O; CC(=O)N[C@@H ](CC(O)=O)C(O)=O; N(C(C)=O)C(C(=O)O)CC(= O)O; CC(=O)N[C@@H](CC(=O)O)C(=O)O; CC(=O )NC(CC(=O)O)C(=O)O |
N-acetyl-L-aspartic acid |
| 31057 | KKE | 1 | C14 H14 B N2 O3 S | InChI=1S/C14H14BN2O3S/c18 -15(19)13-8-12(7-6-10(13) 9-20-15)17-14(21)16-11-4- 2-1-3-5-11/h1-8,18-19H,9H 2,(H2,16,17,21)/q+1; VRVPPCOJDHKCRT-UHFFFAOYSA-N |
[B+]1(c2cc(ccc2CO1)NC(=S)Nc3ccccc3)(O)O; O[B+]1(O)OCc2ccc(NC(=S)Nc3ccccc3)cc12 |
1-[1,1-bis(oxidanyl)-3~{H}-2,1-benzoxaborol-1-ium-6-yl]-3-phenyl-thiourea |
| 31058 | KKF ZINC000616573530 |
1 | C23 H21 Cl3 N2 O3 | InChI=1S/C23H21Cl3N2O3/c2 4-18-5-1-16(2-6-18)4-8-21 (29)27-11-9-23(10-12-27)1 5-28(22(30)31-23)14-17-3- 7-19(25)20(26)13-17/h1-8, 13H,9-12,14-15H2/b8-4+; RDDLWMWIRXGSJM-XBXARRHUSA-N |
Clc1ccc(cc1)/C=C/C(=O)N1CCC2(CC1)CN(Cc1c cc(Cl)c(Cl)c1)C(=O)O2; Clc1ccc(cc1)C=CC( =O)N2CCC3(CC2)CN(Cc4ccc(Cl)c(Cl)c4)C(=O) O3; Clc1ccc(cc1)\C=C\C(=O)N2CCC3(CC2)CN( Cc4ccc(Cl)c(Cl)c4)C(=O)O3; c1cc(ccc1C=CC (=O)N2CCC3(CC2)CN(C(=O)O3)Cc4ccc(c(c4)Cl )Cl)Cl; c1cc(ccc1/C=C/C(=O)N2CCC3(CC2)CN (C(=O)O3)Cc4ccc(c(c4)Cl)Cl)Cl |
8-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one |
| 31059 | KKG CHEMBL1471153 ZINC000000141049 |
2 | C10 H8 N2 O3 | InChI=1S/C10H8N2O3/c13-9( 14)5-12-6-11-8-4-2-1-3-7( 8)10(12)15/h1-4,6H,5H2,(H ,13,14); BBBICQPTZBHLBM-UHFFFAOYSA-N |
OC(=O)CN1C=Nc2ccccc2C1=O; c1ccc2c(c1)C(= O)N(C=N2)CC(=O)O; C(CN1C=Nc2c(C1=O)cccc2 )(O)=O |
(4-oxoquinazolin-3(4H)-yl)acetic acid |
| 31060 | KKH | 1 | C14 H14 B N2 O4 | InChI=1S/C14H14BN2O4/c18- 14(16-11-4-2-1-3-5-11)17- 12-7-6-10-9-21-15(19,20)1 3(10)8-12/h1-8,19-20H,9H2 ,(H2,16,17,18); OKIGMHNAUDFPPL-UHFFFAOYSA-N |
B1(c2cc(ccc2CO1)NC(=O)Nc3ccccc3)(O)O; O[ B]1(O)OCc2ccc(NC(=O)Nc3ccccc3)cc12 |
1-[1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-6-yl]-3-phenyl-urea |
| 31061 | KKI CHEMBL5208116 |
3 | C21 H23 N5 O | InChI=1S/C21H23N5O/c22-14 -17-7-4-8-23-20(17)25-9-1 1-26(12-10-25)21(27)19-13 -18(15-24-19)16-5-2-1-3-6 -16/h1-8,18-19,24H,9-13,1 5H2/t18-,19-/m1/s1; ZOCRTPMGIHWFKT-RTBURBONSA-N |
O=C([CH]1C[CH](CN1)c2ccccc2)N3CCN(CC3)c4 ncccc4C#N; c1ccc(cc1)[C@@H]2C[C@@H](NC2) C(=O)N3CCN(CC3)c4c(cccn4)C#N; O=C([C@H]1 C[C@H](CN1)c2ccccc2)N3CCN(CC3)c4ncccc4C# N; c1ccc(cc1)C2CC(NC2)C(=O)N3CCN(CC3)c4c (cccn4)C#N |
2-[4-[(2~{R},4~{S})-4-phenylpyrrolidin-2-yl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile |
| 31062 | KKJ ZINC000095921218 |
2 | C15 H30 O3 | InChI=1S/C15H30O3/c1-3-5- 7-9-11-13(15(17)18)14(16) 12-10-8-6-4-2/h13-14,16H, 3-12H2,1-2H3,(H,17,18)/t1 3-,14+/m0/s1; PYEZBVJKCMJWAK-UONOGXRCSA-N |
CCCCCCC(C(CCCCCC)O)C(=O)O; O=C(O)C(CCCCC C)C(O)CCCCCC; CCCCCC[C@@H]([C@@H](CCCCCC )O)C(=O)O; CCCCCC[CH](O)[CH](CCCCCC)C(O) =O; CCCCCC[C@@H](O)[C@H](CCCCCC)C(O)=O |
(2S,3R)-2-hexyl-3-hydroxynonanoic acid |
| 31063 | KKK CHEMBL75 ZINC000000643138 |
6 | C26 H28 Cl2 N4 O4 | InChI=1S/C26H28Cl2N4O4/c1 -19(33)31-10-12-32(13-11- 31)21-3-5-22(6-4-21)34-15 -23-16-35-26(36-23,17-30- 9-8-29-18-30)24-7-2-20(27 )14-25(24)28/h2-9,14,18,2 3H,10-13,15-17H2,1H3/t23- ,26-/m0/s1; XMAYWYJOQHXEEK-OZXSUGGESA-N |
CC(=O)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@@](Cn 4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2; CC(=O)N1C CN(CC1)c2ccc(OC[CH]3CO[C](Cn4ccnc4)(O3)c 5ccc(Cl)cc5Cl)cc2; CC(=O)N1CCN(CC1)c2ccc (cc2)OC[C@H]3CO[C@](O3)(Cn4ccnc4)c5ccc(c c5Cl)Cl; CC(=O)N1CCN(CC1)c2ccc(cc2)OCC3C OC(O3)(Cn4ccnc4)c5ccc(cc5Cl)Cl |
1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine |
| 31064 | KKL | 0 | C17 H12 N4 O2 | InChI=1S/C17H12N4O2/c1-2- 11-3-5-13(6-4-11)16-20-21 -17(23-16)19-15(22)12-7-9 -14(18)10-8-12/h1,3-10H,1 8H2,(H,19,21,22); FIEDYLNUYGEAJG-UHFFFAOYSA-N |
c1cc(ccc1C(Nc3nnc(c2ccc(cc2)C#C)o3)=O)N; C#Cc1ccc(cc1)c2nnc(o2)NC(=O)c3ccc(cc3)N ; Nc1ccc(cc1)C(=O)Nc2oc(nn2)c3ccc(cc3)C# C |
4-amino-N-[5-(4-ethynylphenyl)-1,3,4-oxadiazol-2-yl]benzamide |
| 31065 | KKM CHEMBL4084664 |
2 | C16 H16 N4 O3 | InChI=1S/C16H16N4O3/c1-10 (9-21)18-16(23)12-8-17-20 -14(22)7-13(19-15(12)20)1 1-5-3-2-4-6-11/h2-8,10,21 -22H,9H2,1H3,(H,18,23)/t1 0-/m0/s1; HXHYZXUIKFXLHE-JTQLQIEISA-N |
C[C@@H](CO)NC(=O)c1cnn2c1nc(cc2O)c3ccccc 3; CC(CO)NC(=O)c1cnn2c1nc(cc2O)c3ccccc3; C[CH](CO)NC(=O)c1cnn2c(O)cc(nc12)c3cccc c3; c1ccccc1c3cc(O)n2c(c(cn2)C(NC(CO)C)= O)n3; C[C@@H](CO)NC(=O)c1cnn2c(O)cc(nc12 )c3ccccc3 |
7-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide |
| 31066 | KKN ZINC000004204274 |
3 | C8 H6 O3 | InChI=1S/C8H6O3/c1-5-6-2- 3-10-4-7(6)11-8(5)9/h2-4H ,1H3; JUTMAMXOAOYKHT-UHFFFAOYSA-N |
CC1=C2C=COC=C2OC1=O; O=C2OC1=COC=CC1=C2C | 3-methyl-2H-furo[2,3-c]pyran-2-one; Karrikin KAR1 |
| 31067 | KKO CHEMBL5425265 |
4 | C23 H22 Cl2 N4 O3 S | InChI=1S/C23H22Cl2N4O3S/c 1-32-21-6-7-26-13-17(21)2 3(31)28-8-9-29(15-4-5-18( 24)19(25)11-15)20(14-28)2 2(30)27-12-16-3-2-10-33-1 6/h2-7,10-11,13,20H,8-9,1 2,14H2,1H3,(H,27,30)/t20- /m0/s1; XAKMNISRDIXWHA-FQEVSTJZSA-N |
COc1ccncc1C(=O)N2CCN([C@@H](C2)C(=O)NCc3 cccs3)c4ccc(c(c4)Cl)Cl; COc1ccncc1C(=O)N 2CCN(C(C2)C(=O)NCc3cccs3)c4ccc(c(c4)Cl)C l; COc1ccncc1C(=O)N2CCN([CH](C2)C(=O)NCc 3sccc3)c4ccc(Cl)c(Cl)c4; COc1ccncc1C(=O) N2CCN([C@@H](C2)C(=O)NCc3sccc3)c4ccc(Cl) c(Cl)c4 |
(2~{S})-1-(3,4-dichlorophenyl)-4-(4-methoxypyridin-3-yl)carbonyl-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide |
| 31068 | KKP CHEMBL4085628 |
2 | C14 H12 N4 O2 | InChI=1S/C14H12N4O2/c1-15 -14(20)10-8-16-18-12(19)7 -11(17-13(10)18)9-5-3-2-4 -6-9/h2-8,19H,1H3,(H,15,2 0); RUSORFYZKCLNDR-UHFFFAOYSA-N |
CNC(=O)c1cnn2c1nc(cc2O)c3ccccc3; c3c(c2c c(O)n1c(c(cn1)C(NC)=O)n2)cccc3; CNC(=O)c 1cnn2c(O)cc(nc12)c3ccccc3 |
7-hydroxy-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide |
| 31069 | KKQ CHEMBL5189300 |
4 | C25 H22 Br F N4 O | InChI=1S/C25H22BrFN4O/c26 -19-10-8-18(9-11-19)24-22 (31-12-4-3-7-23(31)28-24) 17-29-13-15-30(16-14-29)2 5(32)20-5-1-2-6-21(20)27/ h1-12H,13-17H2; NABAWQRCDXXOMF-UHFFFAOYSA-N |
Fc1ccccc1C(=O)N2CCN(CC2)Cc3n4ccccc4nc3c5 ccc(Br)cc5; c1ccc(c(c1)C(=O)N2CCN(CC2)Cc 3c(nc4n3cccc4)c5ccc(cc5)Br)F |
[4-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(2-fluorophenyl)methanone |
| 31070 | KKR CHEMBL2316958 ZINC000095593683 |
1 | C30 H35 N7 O3 S | InChI=1S/C30H35N7O3S/c1-2 0(2)16-21(38)6-7-27(39)36 -10-8-35(9-11-36)19-22-17 -26-28(41-22)30(37-12-14- 40-15-13-37)33-29(32-26)2 3-4-3-5-25-24(23)18-31-34 -25/h3-5,16-18H,6-15,19H2 ,1-2H3,(H,31,34); DLNUPKDFXMWRFP-UHFFFAOYSA-N |
CC(=CC(=O)CCC(=O)N1CCN(CC1)Cc2cc3c(s2)c( nc(n3)c4cccc5c4cn[nH]5)N6CCOCC6)C; CC(C) =CC(=O)CCC(=O)N1CCN(CC1)Cc2sc3c(c2)nc(nc 3N4CCOCC4)c5cccc6[nH]ncc56; O=C(\C=C(/C) C)CCC(=O)N1CCN(CC1)Cc3sc2c(nc(nc2c3)c5cc cc4nncc45)N6CCOCC6 |
1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methyl-hept-5-ene-1,4- dione; 1-[4-[[2-(1H-indazol-4-yl)-4-morpholinthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methyl-hept-5-ene-1,4-dione |
| 31071 | KKS | 1 | C23 H17 N5 O2 | InChI=1S/C23H17N5O2/c29-2 0-13-18(12-17-6-3-5-14-4- 1-2-7-19(14)17)21(24-23(2 0)30)15-8-10-16(11-9-15)2 2-25-27-28-26-22/h1-11,13 ,29H,12H2,(H,24,30)(H,25, 26,27,28); PRYYFLRFRLBODL-UHFFFAOYSA-N |
c5cc4cccc(CC=1C=C(O)C(NC=1c2ccc(cc2)c3nn nn3)=O)c4cc5; c1ccc2c(c1)cccc2CC3=C(NC(= O)C(=C3)O)c4ccc(cc4)c5[nH]nnn5; OC1=CC(= C(NC1=O)c2ccc(cc2)c3[nH]nnn3)Cc4cccc5ccc cc45 |
3-hydroxy-5-[(naphthalen-1-yl)methyl]-6-[4-(1H-tetrazol-5-yl)phenyl]pyridin-2(1H)-one |
| 31072 | KKT ZINC000095921227 |
4 | C16 H22 N4 O4 S | InChI=1S/C16H22N4O4S/c1-3 -4-10-25(23,24)19(2)13-14 (17)20(16(22)18-15(13)21) 11-12-8-6-5-7-9-12/h5-9H, 3-4,10-11,17H2,1-2H3,(H,1 8,21,22); ILRSJTONHWLJFH-UHFFFAOYSA-N |
CCCCS(=O)(=O)N(C)C1=C(N(C(=O)NC1=O)Cc2cc ccc2)N; CCCC[S](=O)(=O)N(C)C1=C(N)N(Cc2c cccc2)C(=O)NC1=O; O=S(=O)(N(C1=C(N)N(C(= O)NC1=O)Cc2ccccc2)C)CCCC |
N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbutane-1-sulfonamide |
| 31073 | KKU CHEMBL5191295 |
8 | C10 H17 N3 | InChI=1S/C10H17N3/c1-8-6- 9(4-3-5-12-2)13-10(11)7-8 /h6-7,12H,3-5H2,1-2H3,(H2 ,11,13); MOHLCKRYTZYOGZ-UHFFFAOYSA-N |
CNCCCc1cc(C)cc(N)n1; Cc1cc(nc(c1)N)CCCNC ; Cc1cc(CCCNC)nc(N)c1 |
4-methyl-6-[3-(methylamino)propyl]pyridin-2-amine |
| 31074 | KKV CHEMBL4760535 |
1 | C18 H12 F N O4 | InChI=1S/C18H12FNO4/c19-1 3-7-5-11(6-8-13)16-14(9-1 5(21)17(22)20-16)10-1-3-1 2(4-2-10)18(23)24/h1-9,21 H,(H,20,22)(H,23,24); ZTIFGKNOJZNMHX-UHFFFAOYSA-N |
c1cc(ccc1C2=C(NC(=O)C(=C2)O)c3ccc(cc3)F) C(=O)O; OC(=O)c1ccc(cc1)C2=C(NC(=O)C(=C2 )O)c3ccc(F)cc3; O=C2C(O)=CC(c1ccc(cc1)C( =O)O)=C(N2)c3ccc(cc3)F |
4-[2-(4-fluorophenyl)-5-hydroxy-6-oxo-1,6-dihydropyridin-3-yl]benzoic acid |
| 31075 | KKW CHEMBL5199411 |
3 | C22 H23 Cl N4 O S | InChI=1S/C22H23ClN4OS/c23 -18-3-1-2-16(12-18)17-13- 19(25-14-17)22(28)27-9-7- 26(8-10-27)21-20-15(4-6-2 4-21)5-11-29-20/h1-6,11-1 2,17,19,25H,7-10,13-14H2/ t17-,19-/m1/s1; YMNUWCFQVRYQGA-IEBWSBKVSA-N |
Clc1cccc(c1)[CH]2CN[CH](C2)C(=O)N3CCN(CC 3)c4nccc5ccsc45; Clc1cccc(c1)[C@H]2CN[C@ H](C2)C(=O)N3CCN(CC3)c4nccc5ccsc45; c1cc (cc(c1)Cl)[C@@H]2C[C@@H](NC2)C(=O)N3CCN( CC3)c4c5c(ccn4)ccs5; c1cc(cc(c1)Cl)C2CC( NC2)C(=O)N3CCN(CC3)c4c5c(ccn4)ccs5 |
[(2~{R},4~{S})-4-(3-chlorophenyl)pyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)methanone |
| 31076 | KKX | 3 | C17 H28 N3 O10 P | InChI=1S/C17H28N3O10P/c1- 9-16(24)12(11(5-18-9)8-30 -31(27,28)29)6-19-14(7-21 )15(23)4-3-13(17(25)26)20 -10(2)22/h5,13-15,19,21,2 3-24H,3-4,6-8H2,1-2H3,(H, 20,22)(H,25,26)(H2,27,28, 29)/t13-,14-,15-/m0/s1; FNGADGGFBAIBRP-KKUMJFAQSA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CO)[C@ H](CC[C@@H](C(=O)O)NC(=O)C)O)O; CC(=O)N[ CH](CC[CH](O)[CH](CO)NCc1c(O)c(C)ncc1CO[ P](O)(O)=O)C(O)=O; Cc1c(c(c(cn1)COP(=O)( O)O)CNC(CO)C(CCC(C(=O)O)NC(=O)C)O)O; CC( =O)N[C@@H](CC[C@H](O)[C@H](CO)NCc1c(O)c( C)ncc1CO[P](O)(O)=O)C(O)=O |
(2~{S},5~{S},6~{S})-2-acetamido-6-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-5,7-bis(oxidanyl)heptanoic acid; PLP-(5S,6S)-N2-acetyl-DADH |
| 31077 | KKY CHEMBL4521220 |
2 | C21 H28 F N3 | InChI=1S/C21H28FN3/c1-15- 10-19(24-21(23)11-15)7-5- 16-12-17(14-18(22)13-16)6 -8-20-4-3-9-25(20)2/h10-1 4,20H,3-9H2,1-2H3,(H2,23, 24)/t20-/m1/s1; LLEZATCTDGWSJC-HXUWFJFHSA-N |
Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CC[C@H]3CCC N3C; Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CCC3CC CN3C; CN1CCC[C@@H]1CCc2cc(F)cc(CCc3cc(C) cc(N)n3)c2; c3(cc(CCC1N(CCC1)C)cc(CCc2cc (cc(N)n2)C)c3)F; CN1CCC[CH]1CCc2cc(F)cc( CCc3cc(C)cc(N)n3)c2 |
6-[2-(3-fluoro-5-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine |
| 31078 | KKZ CHEMBL5172358 |
4 | C25 H21 Cl F3 N5 O2 | InChI=1S/C25H21ClF3N5O2/c 26-18-9-7-17(8-10-18)23-2 0(34-11-2-1-5-21(34)31-23 )16-32-12-14-33(15-13-32) 24(35)19-4-3-6-22(30-19)3 6-25(27,28)29/h1-11H,12-1 6H2; SIFMANNOUHDCIV-UHFFFAOYSA-N |
c1ccn2c(c1)nc(c2CN3CCN(CC3)C(=O)c4cccc(n 4)OC(F)(F)F)c5ccc(cc5)Cl; FC(F)(F)Oc1ccc c(n1)C(=O)N2CCN(CC2)Cc3n4ccccc4nc3c5ccc( Cl)cc5 |
[4-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-[6-(trifluoromethyloxy)pyridin-2-yl]methanone |
| 31079 | KL0 CHEMBL5189279 |
9 | C11 H19 N3 | InChI=1S/C11H19N3/c1-9-7- 10(13-11(12)8-9)5-4-6-14( 2)3/h7-8H,4-6H2,1-3H3,(H2 ,12,13); UOGCIQPLIAZGRO-UHFFFAOYSA-N |
Cc1cc(nc(c1)N)CCCN(C)C; Cc1cc(CCCN(C)C)n c(N)c1; CN(C)CCCc1cc(C)cc(N)n1 |
6-[3-(dimethylamino)propyl]-4-methylpyridin-2-amine |
| 31080 | KL1 CHEMBL4440481 |
4 | C19 H25 F2 N3 | InChI=1S/C19H25F2N3/c1-13 -9-16(23-18(22)10-13)7-6- 15-11-14(5-4-8-24(2)3)12- 17(20)19(15)21/h9-12H,4-8 H2,1-3H3,(H2,22,23); IOUZWWFXRZKIKT-UHFFFAOYSA-N |
CN(C)CCCc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1 ; c2(CCc1cc(C)cc(n1)N)cc(CCCN(C)C)cc(c2F )F; Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CCCN(C )C |
6-(2-{5-[3-(dimethylamino)propyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine |
| 31081 | KL2 | 1 | C10 H14 N5 O7 V | InChI=1S/C10H11N5O4.3H2O. V/c11-8-5-9(13-2-12-8)15( 3-14-5)10-7(18)6(17)4(1-1 6)19-10;;;;/h2-4,6-7,10,1 6H,1H2,(H2,11,12,13);3*1H 2;/q-2;;;;+5/p-3/t4-,6-,7 -,10-;;;;/m1..../s1; VVVFQERUKYCTSH-KWIZKVQNSA-K |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H]4O [V](O)(O)(O)O[C@@H]34; c1nc(c2c(n1)n(cn2 )C3C4C(C(O3)CO)O[V](O4)(O)(O)O)N; c1nc(c 2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3) CO)O[V](O4)(O)(O)O)N; Nc1ncnc2n(cnc12)[C H]3O[CH](CO)[CH]4O[V](O)(O)(O)O[CH]34 |
adenosine-2',3'-vanadate; [(1~{R},5~{R},6~{R},8~{R})-8-(6-aminopurin-9-yl)-3,3,3-tris(oxidanyl)-2,4,7-trioxa-3$l^{5}-vanadabicyclo[3.3.0]octan-6-yl]methanol |
| 31082 | KL3 | 1 | C17 H15 Cl O2 | InChI=1S/C17H15ClO2/c18-1 4-8-6-11(7-9-14)13-5-4-12 -2-1-3-15(17(19)20)16(12) 10-13/h4-10,15H,1-3H2,(H, 19,20)/t15-/m1/s1; HMSUYCUFTVOQJG-OAHLLOKOSA-N |
OC(=O)[CH]1CCCc2ccc(cc12)c3ccc(Cl)cc3; c 1cc(ccc1c2ccc3c(c2)C(CCC3)C(=O)O)Cl; OC( =O)[C@H]1CCCc2ccc(cc12)c3ccc(Cl)cc3; Clc 1ccc(cc1)c1ccc2CCCC(c2c1)C(=O)O; c1cc(cc c1c2ccc3c(c2)[C@H](CCC3)C(=O)O)Cl |
(1R)-7-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid |
| 31083 | KL4 CHEMBL4562481 |
13 | C20 H26 F N3 | InChI=1S/C20H26FN3/c1-14- 9-19(24-20(22)10-14)7-5-1 6-11-15(12-17(21)13-16)4- 6-18-3-2-8-23-18/h9-13,18 ,23H,2-8H2,1H3,(H2,22,24) /t18-/m1/s1; PTOVOAJZRWYLQM-GOSISDBHSA-N |
Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CC[C@H]3CCC N3; Cc1cc(N)nc(CCc2cc(F)cc(CC[C@H]3CCCN3 )c2)c1; c1(nc(cc(c1)C)CCc2cc(cc(c2)F)CCC 3NCCC3)N; Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)C CC3CCCN3; Cc1cc(N)nc(CCc2cc(F)cc(CC[CH]3 CCCN3)c2)c1 |
6-[2-(3-fluoro-5-{2-[(2S)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine |
| 31084 | KL5 | 1 | C15 H16 B N2 O3 S | InChI=1S/C15H16BN2O3S/c19 -16(20)14-8-13(7-6-12(14) 10-21-16)18-15(22)17-9-11 -4-2-1-3-5-11/h1-8,19-20H ,9-10H2,(H2,17,18,22)/q-1; PURMMQOEOOZDEQ-UHFFFAOYSA-N |
[B-]1(c2cc(ccc2CO1)NC(=S)NCc3ccccc3)(O)O ; O[B-]1(O)OCc2ccc(NC(=S)NCc3ccccc3)cc12 |
1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl]-3-(phenylmethyl)thiourea |
| 31085 | KL6 | 1 | C12 H19 N3 O4 S2 | InChI=1S/C12H19N3O4S2/c1- 20(16,17)14-6-8-15-7-2-3- 10-4-5-11(9-12(10)15)21(1 3,18)19/h4-5,9,14H,2-3,6- 8H2,1H3,(H2,13,18,19); QNNCYWWAACHETJ-UHFFFAOYSA-N |
CS(=O)(=O)NCCN1CCCc2c1cc(cc2)S(=O)(=O)N; C[S](=O)(=O)NCCN1CCCc2ccc(cc12)[S](N)(= O)=O; NS(=O)(=O)c1ccc2CCCN(CCNS(C)(=O)=O )c2c1 |
1-{2-[(methanesulfonyl)amino]ethyl}-1,2,3,4-tetrahydroquinoline-7-sulfonamide |
| 31086 | KL7 CHEMBL4578540 |
8 | C19 H25 F2 N3 | InChI=1S/C19H25F2N3/c1-13 -11-15(23-18(22)12-13)7-8 -16-17(20)9-6-14(19(16)21 )5-4-10-24(2)3/h6,9,11-12 H,4-5,7-8,10H2,1-3H3,(H2, 22,23); MXQLPMXQTGKLHB-UHFFFAOYSA-N |
Cc1cc(nc(c1)N)CCc2c(ccc(c2F)CCCN(C)C)F; CN(C)CCCc1ccc(F)c(CCc2cc(C)cc(N)n2)c1F; CN(C)CCCc1c(c(c(cc1)F)CCc2cc(cc(n2)N)C)F |
6-(2-{3-[3-(dimethylamino)propyl]-2,6-difluorophenyl}ethyl)-4-methylpyridin-2-amine |
| 31087 | KL8 | 3 | C16 H16 B O5 S | InChI=1S/C16H16BO5S/c18-1 6(19)13-8-4-7-12-9-14(17( 20,21)22-15(12)13)23-10-1 1-5-2-1-3-6-11/h1-8,14,20 -21H,9-10H2,(H,18,19)/q-1 /t14-/m1/s1; NCOFNSDHLWCKKT-CQSZACIVSA-N |
[B-]1([C@@H](Cc2cccc(c2O1)C(=O)O)SCc3ccc cc3)(O)O; OC(=O)c1cccc2C[C@@H](SCc3ccccc 3)[B-](O)(O)Oc12; [B-]1(C(Cc2cccc(c2O1)C (=O)O)SCc3ccccc3)(O)O; OC(=O)c1cccc2C[CH ](SCc3ccccc3)[B-](O)(O)Oc12 |
(3~{S})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid |
| 31088 | KL9 | 2 | C23 H27 N5 O S | InChI=1S/C23H27N5OS/c1-13 -12-26-20-19(24)21(30-23( 20)27-13)22(29)25-9-8-14- 2-4-15(5-3-14)16-10-17-6- 7-18(11-16)28-17/h2-5,12, 16-18,28H,6-11,24H2,1H3,( H,25,29)/t16-,17-,18+; HYCWFJHZOMDKSR-NNZMDNLPSA-N |
Cc1nc2sc(c(N)c2nc1)C(=O)NCCc1ccc(cc1)C1C C2CCC(N2)C1; Cc1cnc2c(N)c(sc2n1)C(=O)NCC c3ccc(cc3)[C@H]4C[C@@H]5CC[C@H](C4)N5; C c1cnc2c(c(sc2n1)C(=O)NCCc3ccc(cc3)C4CC5C CC(C4)N5)N; Cc1cnc2c(c(sc2n1)C(=O)NCCc3c cc(cc3)C4C[C@H]5CC[C@@H](C4)N5)N; Cc1cnc 2c(N)c(sc2n1)C(=O)NCCc3ccc(cc3)[CH]4C[CH ]5CC[CH](C4)N5 |
7-amino-N-(2-{4-[(1R,3s,5S)-8-azabicyclo[3.2.1]octan-3-yl]phenyl}ethyl)-3-methylthieno[2,3-b]pyrazine-6-carboxamide |
| 31089 | KLA CHEMBL4446153 |
8 | C20 H25 F2 N3 | InChI=1S/C20H25F2N3/c1-13 -6-19(25-20(23)7-13)5-3-1 5-8-14(9-16(21)10-15)2-4- 18-11-17(22)12-24-18/h6-1 0,17-18,24H,2-5,11-12H2,1 H3,(H2,23,25)/t17-,18+/m0 /s1; PNHNZORGNQGMRR-ZWKOTPCHSA-N |
Cc1cc(N)nc(CCc2cc(F)cc(CC[C@@H]3C[C@H](F )CN3)c2)c1; Cc1cc(N)nc(CCc2cc(F)cc(CC[CH ]3C[CH](F)CN3)c2)c1; Cc1cc(nc(c1)N)CCc2c c(cc(c2)F)CCC3CC(CN3)F; Cc1cc(nc(c1)N)CC c2cc(cc(c2)F)CC[C@@H]3C[C@@H](CN3)F; c1( N)nc(cc(c1)C)CCc2cc(cc(c2)F)CCC3CC(CN3)F |
6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoropyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine |
| 31090 | KLB CHEMBL4633331 |
2 | C14 H12 N4 S | InChI=1S/C14H12N4S/c15-14 (16)12-6-10(9-4-2-1-3-5-9 )13(19-12)11-7-17-8-18-11 /h1-8H,(H3,15,16)(H,17,18 ); FXABOLLAJZFHEL-UHFFFAOYSA-N |
c1ccc(cc1)c2cc(sc2c3cnc[nH]3)C(=N)N; [H] /N=C(\c1cc(c(s1)c2cnc[nH]2)c3ccccc3)/N; NC(=N)c1sc(c2[nH]cnc2)c(c1)c3ccccc3 |
5-(1~{H}-imidazol-5-yl)-4-phenyl-thiophene-2-carboximidamide |
| 31091 | KLC | 1 | C24 H44 O8 | InChI=1S/C24H44O8/c1-7-16 (14-25)11-15(2)19-12-17(3 0-5)13-21(27)24(3,4)20(26 )10-8-9-18(31-6)22(28)23( 29)32-19/h11,16-22,25-28H ,7-10,12-14H2,1-6H3/b15-1 1-/t16-,17-,18-,19+,20+,2 1+,22+/m1/s1; QYFLRYFPHHCRNA-WFGCVQBFSA-N |
CCC(CO)C=C(C)C1CC(CC(C(C(CCCC(C(C(=O)O1) O)OC)O)(C)C)O)OC; CC[C@@H](CO)/C=C(/C)\[ C@@H]1C[C@H](C[C@@H](C([C@H](CCC[C@H]([C @@H](C(=O)O1)O)OC)O)(C)C)O)OC; CC[CH](CO )C=C(C)[CH]1C[CH](C[CH](O)C(C)(C)[CH](O) CCC[CH](OC)[CH](O)C(=O)O1)OC; CC[C@@H](C O)\C=C(C)/[C@@H]1C[C@H](C[C@H](O)C(C)(C) [C@@H](O)CCC[C@@H](OC)[C@H](O)C(=O)O1)OC |
(3~{S},4~{R},8~{S},10~{S},12~{S},14~{S})-14-[(~{Z},4~{R})-4-(hydroxymethyl)hex-2-en-2-yl]-4,12-dimethoxy-9,9-dimethyl-3,8,10-tris(oxidanyl)-1-oxacyclotetradecan-2-one |
| 31092 | KLD CHEMBL4474392 |
8 | C21 H27 F2 N3 | InChI=1S/C21H27F2N3/c1-14 -7-19(25-21(24)8-14)5-3-1 5-9-16(11-17(22)10-15)4-6 -20-12-18(23)13-26(20)2/h 7-11,18,20H,3-6,12-13H2,1 -2H3,(H2,24,25)/t18-,20+/ m0/s1; ASCMQTSVWSFRKT-AZUAARDMSA-N |
Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CC[C@@H]3C[ C@@H](CN3C)F; CN1C[CH](F)C[CH]1CCc2cc(F) cc(CCc3cc(C)cc(N)n3)c2; Cc1cc(nc(c1)N)CC c2cc(cc(c2)F)CCC3CC(CN3C)F; CN1C[C@@H](F )C[C@H]1CCc2cc(F)cc(CCc3cc(C)cc(N)n3)c2; c1(cc(cc(c1)CCc2cc(cc(n2)N)C)CCC3CC(CN3 C)F)F |
6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine |
| 31093 | KLE | 1 | C11 H10 N2 S | InChI=1S/C11H10N2S/c12-11 (13)10-7-6-9(14-10)8-4-2- 1-3-5-8/h1-7H,(H3,12,13); YQGXFGCWUBMBNN-UHFFFAOYSA-N |
c1ccc(cc1)c2ccc(s2)C(=N)N; NC(=N)c1sc(cc 1)c2ccccc2; [H]/N=C(\c1ccc(s1)c2ccccc2)/ N |
5-phenylthiophene-2-carboximidamide |
| 31094 | KLF ZINC000082068168 |
0 | C5 H10 N2 O2 | InChI=1S/C5H10N2O2/c6-5(9 )4-1-3(8)2-7-4/h3-4,7-8H, 1-2H2,(H2,6,9)/t3-,4+/m1/ s1; OJSXAYGYRGXDSQ-DMTCNVIQSA-N |
C1C(CNC1C(=O)N)O; C1[C@H](CN[C@@H]1C(=O) N)O; NC(=O)[C@@H]1C[C@@H](O)CN1; NC(=O)[ CH]1C[CH](O)CN1 |
(2~{S},4~{R})-4-oxidanylpyrrolidine-2-carboxamide |
| 31095 | KLG CHEMBL2385480 ZINC000095920859 |
1 | C10 H14 N2 O4 S | InChI=1S/C10H14N2O4S/c13- 10(12-14)8-11-17(15,16)7- 6-9-4-2-1-3-5-9/h1-5,11,1 4H,6-8H2,(H,12,13); CWDYQHCEZVYJNX-UHFFFAOYSA-N |
c1ccc(cc1)CCS(=O)(=O)NCC(=O)NO; ONC(=O)C N[S](=O)(=O)CCc1ccccc1; O=C(NO)CNS(=O)(= O)CCc1ccccc1 |
N-hydroxy-N~2~-[(2-phenylethyl)sulfonyl]glycinamide |
| 31096 | KLH CHEMBL2385481 ZINC000095920858 |
1 | C13 H18 N2 O4 S | InChI=1S/C13H18N2O4S/c16- 13(14-17)12-7-4-9-15(12)2 0(18,19)10-8-11-5-2-1-3-6 -11/h1-3,5-6,12,17H,4,7-1 0H2,(H,14,16)/t12-/m1/s1; FTQOZDRDOVWSBK-GFCCVEGCSA-N |
O=C(NO)C2N(S(=O)(=O)CCc1ccccc1)CCC2; c1c cc(cc1)CCS(=O)(=O)N2CCCC2C(=O)NO; c1ccc( cc1)CCS(=O)(=O)N2CCC[C@@H]2C(=O)NO; ONC( =O)[CH]1CCCN1[S](=O)(=O)CCc2ccccc2; ONC( =O)[C@H]1CCCN1[S](=O)(=O)CCc2ccccc2 |
N-hydroxy-1-[(2-phenylethyl)sulfonyl]-D-prolinamide |
| 31097 | KLI CHEMBL1933568 ZINC000073222785 |
4 | C31 H26 F5 N5 O2 | InChI=1S/C31H26F5N5O2/c1- 39-9-11-40(12-10-39)27-16 -26-22(15-25(27)33)29(42) 23(30-37-28(43-38-30)13-1 9-5-3-2-4-6-19)18-41(26)1 7-20-7-8-21(14-24(20)32)3 1(34,35)36/h2-8,14-16,18H ,9-13,17H2,1H3; BZDUJTPAUCQOHN-UHFFFAOYSA-N |
FC(F)(F)c1ccc(c(F)c1)CN4c6c(C(=O)C(c2nc( on2)Cc3ccccc3)=C4)cc(F)c(N5CCN(C)CC5)c6; CN1CCN(CC1)c2cc3N(Cc4ccc(cc4F)C(F)(F)F) C=C(C(=O)c3cc2F)c5noc(Cc6ccccc6)n5; CN1C CN(CC1)c2cc3c(cc2F)C(=O)C(=CN3Cc4ccc(cc4 F)C(F)(F)F)c5nc(on5)Cc6ccccc6 |
3-(5-benzyl-1,2,4-oxadiazol-3-yl)-6-fluoro-1-[2-fluoro-4-(trifluoromethyl)benzyl]-7-(4-methylpiperazin-1-yl)quinolin-4(1H)-one |
| 31098 | KLJ CHEMBL2385482 ZINC000095921326 |
1 | C11 H16 N2 O5 S | InChI=1S/C11H16N2O5S/c1-1 8-10-4-2-9(3-5-10)6-7-19( 16,17)12-8-11(14)13-15/h2 -5,12,15H,6-8H2,1H3,(H,13 ,14); LMKSZZKXCRCXFM-UHFFFAOYSA-N |
COc1ccc(cc1)CCS(=O)(=O)NCC(=O)NO; COc1cc c(CC[S](=O)(=O)NCC(=O)NO)cc1; O=C(NO)CNS (=O)(=O)CCc1ccc(OC)cc1 |
N-hydroxy-N~2~-{[2-(4-methoxyphenyl)ethyl]sulfonyl}glycinamide |
| 31099 | KLK CHEMBL4783790 |
1 | C12 H16 N2 O2 | InChI=1S/C12H16N2O2/c1-7- 10-8(5-3-4-6-9(10)15)11(1 4-7)12(16)13-2/h14H,3-6H2 ,1-2H3,(H,13,16); PZYBAQLWKWXUON-UHFFFAOYSA-N |
Cc1c2c(c([nH]1)C(=O)NC)CCCCC2=O; CNC(=O) c1[nH]c(C)c2C(=O)CCCCc12 |
~{N},3-dimethyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide |
| 31100 | KLM | 1 | C26 H28 N6 O4 | InChI=1S/C26H28N6O4/c1-31 (2)14-20(33)15-36-21-10-7 -18(8-11-21)28-26-27-13-2 2-23(30-26)32(25(35)24(34 )29-22)19-9-6-16-4-3-5-17 (16)12-19/h6-13,20,33H,3- 5,14-15H2,1-2H3,(H,29,34) (H,27,28,30)/t20-/m0/s1; FIEBLYFIDPTHGZ-FQEVSTJZSA-N |
CN(C)C[C@@H](COc1ccc(cc1)Nc2ncc3c(n2)N(C (=O)C(=O)N3)c4ccc5c(c4)CCC5)O; CN(C)CC(C Oc5ccc(Nc4ncc1c(N(C(C(N1)=O)=O)c3cc2CCCc 2cc3)n4)cc5)O; CN(C)CC(COc1ccc(cc1)Nc2nc c3c(n2)N(C(=O)C(=O)N3)c4ccc5c(c4)CCC5)O; CN(C)C[CH](O)COc1ccc(Nc2ncc3NC(=O)C(=O) N(c4ccc5CCCc5c4)c3n2)cc1; CN(C)C[C@H](O) COc1ccc(Nc2ncc3NC(=O)C(=O)N(c4ccc5CCCc5c 4)c3n2)cc1 |
8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)-5,8-dihydropteridine-6,7-dione |
| 31101 | KLN CHEMBL295698 DB05667 ZINC000000643153 |
9 | C26 H28 Cl2 N4 O4 | InChI=1S/C26H28Cl2N4O4/c1 -19(33)31-10-12-32(13-11- 31)21-3-5-22(6-4-21)34-15 -23-16-35-26(36-23,17-30- 9-8-29-18-30)24-7-2-20(27 )14-25(24)28/h2-9,14,18,2 3H,10-13,15-17H2,1H3/t23- ,26-/m1/s1; XMAYWYJOQHXEEK-ZEQKJWHPSA-N |
CC(=O)N1CCN(CC1)c2ccc(OC[CH]3CO[C](Cn4cc nc4)(O3)c5ccc(Cl)cc5Cl)cc2; CC(=O)N1CCN( CC1)c2ccc(cc2)OC[C@@H]3CO[C@@](O3)(Cn4cc nc4)c5ccc(cc5Cl)Cl; CC(=O)N1CCN(CC1)c2cc c(OC[C@@H]3CO[C@](Cn4ccnc4)(O3)c5ccc(Cl) cc5Cl)cc2; CC(=O)N1CCN(CC1)c2ccc(cc2)OCC 3COC(O3)(Cn4ccnc4)c5ccc(cc5Cl)Cl; O=C(N5 CCN(c4ccc(OCC1OC(OC1)(c2ccc(Cl)cc2Cl)Cn3 cncc3)cc4)CC5)C |
1-ACETYL-4-(4-{[(2S,4R)-2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL]METHOXY}PHENYL)PIPERAZINE |
| 31102 | KLO CHEMBL275965 ZINC000001670654 |
2 | C11 H10 N2 O2 | InChI=1S/C11H10N2O2/c14-1 0-9(7-12-11(15)13-10)6-8- 4-2-1-3-5-8/h1-5,7H,6H2,( H2,12,13,14,15); RPZOVLGFKOOIRP-UHFFFAOYSA-N |
c1ccc(cc1)Cc2cnc(nc2O)O; Oc1ncc(Cc2ccccc 2)c(O)n1 |
5-(phenylmethyl)pyrimidine-2,4-diol |
| 31103 | KLP | 1 | C21 H22 N4 O3 S | InChI=1S/C21H22N4O3S/c1-1 2-6-5-7-13(2)17(12)11-22- 21-16-8-14-9-18(25-29(4,2 6)27)19(28-3)10-15(14)20( 16)23-24-21/h5-10,25H,11H 2,1-4H3,(H,22,24); YLMQFWXDIVNPGV-UHFFFAOYSA-N |
Cc1cccc(c1CNC2=C3C=C4C=C(C(=CC4=C3N=N2)O C)NS(=O)(=O)C)C; COC1=CC2=C3N=NC(=C3C=C2 C=C1N[S](C)(=O)=O)NCc4c(C)cccc4C; CS(=O) (=O)NC4=CC3=CC=1C(N=NC=1NCc2c(cccc2C)C)= C3C=C4OC |
N-(3-{[(2,6-dimethylphenyl)methyl]amino}-7-methoxyindeno[1,2-c]pyrazol-6-yl)methanesulfonamide |
| 31104 | KLQ CHEMBL3989866 DB11799 |
7 | C21 H18 F3 N3 O5 | InChI=1S/C21H18F3N3O5/c22 -9-3-14(23)12(15(24)4-9)6 -25-20(30)13-7-26-8-16-27 (10-1-2-11(5-10)32-16)21( 31)17(26)19(29)18(13)28/h 3-4,7,10-11,16,29H,1-2,5- 6,8H2,(H,25,30)/t10-,11+, 16+/m0/s1; SOLUWJRYJLAZCX-LYOVBCGYSA-N |
c1c(cc(c(c1F)CNC(=O)C2=CN3CC4N(C5CCC(C5) O4)C(=O)C3=C(C2=O)O)F)F; OC1=C2N(C[C@H]3 O[C@@H]4CC[C@@H](C4)N3C2=O)C=C(C(=O)NCc5 c(F)cc(F)cc5F)C1=O; OC1=C2N(C[CH]3O[CH]4 CC[CH](C4)N3C2=O)C=C(C(=O)NCc5c(F)cc(F)c c5F)C1=O; c1c(cc(c(c1F)CNC(=O)C2=CN3C[C@ @H]4N([C@H]5CC[C@H](C5)O4)C(=O)C3=C(C2=O )O)F)F |
Bictegravir |
| 31105 | KLR | 1 | C20 H24 N4 O | InChI=1S/C20H24N4O/c1-20( 2,3)24-19(25)18(16-7-5-13 -22-14-16)23-17-10-8-15(9 -11-17)6-4-12-21/h5,7-11, 13-14,18,23H,4,6H2,1-3H3, (H,24,25)/t18-/m0/s1; OUPPHPJHMDQSCE-SFHVURJKSA-N |
CC(C)(C)NC(=O)C(c1cccnc1)Nc2ccc(cc2)CCC# N; CC(C)(C)NC(=O)[C@@H](Nc1ccc(CCC#N)cc1 )c2cccnc2; CC(C)(C)NC(=O)[C@H](c1cccnc1) Nc2ccc(cc2)CCC#N; CC(C)(C)NC(=O)C(Nc1ccc (CCC#N)cc1)c1cccnc1; CC(C)(C)NC(=O)[CH]( Nc1ccc(CCC#N)cc1)c2cccnc2 |
(2S)-N-tert-butyl-2-[4-(2-cyanoethyl)anilino]-2-(pyridin-3-yl)acetamide |
| 31106 | KLS | 2 | C9 H12 N4 O | InChI=1S/C9H12N4O/c1-11-9 (14)13-8(10)12-7-5-3-2-4- 6-7/h2-6H,1H3,(H4,10,11,1 2,13,14); BBCGZOVGNWCXHT-UHFFFAOYSA-N |
CNC(=O)NC(=N)Nc1ccccc1; O=C(NC)NC(=[N@H] )Nc1ccccc1 |
1-METHYL-3-(N-PHENYLCARBAMIMIDOYL)UREA |
| 31107 | KLT CHEMBL402262 DB08046 ZINC000000057255 |
2 | C14 H11 Cl N2 O4 S | InChI=1S/C14H11ClN2O4S/c1 5-11-6-5-8(7-12(11)22(16, 20)21)14(19)10-4-2-1-3-9( 10)13(18)17-14/h1-7,19H,( H,17,18)(H2,16,20,21)/t14 -/m0/s1; JIVPVXMEBJLZRO-AWEZNQCLSA-N |
N[S](=O)(=O)c1cc(ccc1Cl)[C]2(O)NC(=O)c3c cccc23; c1ccc2c(c1)C(=O)NC2(c3ccc(c(c3)S (=O)(=O)N)Cl)O; N[S](=O)(=O)c1cc(ccc1Cl) [C@@]2(O)NC(=O)c3ccccc23; O=S(=O)(N)c1c( Cl)ccc(c1)C2(O)c3ccccc3C(=O)N2; c1ccc2c( c1)C(=O)N[C@@]2(c3ccc(c(c3)S(=O)(=O)N)Cl )O |
2-chloro-5-[(1S)-1-hydroxy-3-oxo-2H-isoindol-1-yl]benzenesulfonamide; chlorthalidone |
| 31108 | KLU ZINC000008939853 |
11 | C11 H11 Cl N2 O3 | InChI=1S/C11H11ClN2O3/c12 -5-10(15)14-6-9(11(13)16) 17-8-4-2-1-3-7(8)14/h1-4, 9H,5-6H2,(H2,13,16)/t9-/m 0/s1; ARXMOGIPJRHYNG-VIFPVBQESA-N |
c1ccc2c(c1)N(CC(O2)C(=O)N)C(=O)CCl; NC(= O)[CH]1CN(C(=O)CCl)c2ccccc2O1; ClCC(=O)N 1CC(Oc2ccccc21)C(N)=O; c1ccc2c(c1)N(C[C@ H](O2)C(=O)N)C(=O)CCl; NC(=O)[C@@H]1CN(C (=O)CCl)c2ccccc2O1 |
(2S)-4-(chloroacetyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide |
| 31109 | KLV CHEMBL255305 ZINC000001895413 |
1 | C10 H9 O6 P | InChI=1S/C10H9O6P/c1-6-4- 10(11)15-9-5-7(2-3-8(6)9) 16-17(12,13)14/h2-5H,1H3, (H2,12,13,14); BCHIXGBGRHLSBE-UHFFFAOYSA-N |
O=P(O)(O)Oc2ccc1c(OC(=O)C=C1C)c2; CC1=CC (=O)Oc2c1ccc(c2)OP(=O)(O)O; CC1=CC(=O)Oc 2cc(O[P](O)(O)=O)ccc12 |
4-methylumbelliferyl phosphate; 4-methyl-2-oxo-2H-chromen-7-yl dihydrogen phosphate |
| 31110 | KLW ZINC000000404206 |
1 | C8 H7 N O3 | InChI=1S/C8H7NO3/c9-7(10) 5-3-1-2-4-6(5)8(11)12/h1- 4H,(H2,9,10)(H,11,12); CYMRPDYINXWJFU-UHFFFAOYSA-N |
NC(=O)c1ccccc1C(O)=O; O=C(O)c1ccccc1C(=O )N; c1ccc(c(c1)C(=O)N)C(=O)O |
2-carbamoylbenzoic acid |
| 31111 | KLX | 1 | C20 H21 Cl O4 | InChI=1S/C20H21ClO4/c21-1 5-5-4-8-17(12-15)24-13-14 -11-18(9-10-19(14)20(22)2 3)25-16-6-2-1-3-7-16/h1-8 ,12,14,18-19H,9-11,13H2,( H,22,23)/t14-,18+,19-/m1/ s1; IIMAZIDTCFIPHU-MDASCCDHSA-N |
OC(=O)[CH]1CC[CH](C[CH]1COc2cccc(Cl)c2)O c3ccccc3; Clc1cccc(c1)OCC1CC(Oc2ccccc2)C CC1C(=O)O; c1ccc(cc1)O[C@H]2CC[C@H]([C@H ](C2)COc3cccc(c3)Cl)C(=O)O; OC(=O)[C@@H] 1CC[C@@H](C[C@@H]1COc2cccc(Cl)c2)Oc3cccc c3; c1ccc(cc1)OC2CCC(C(C2)COc3cccc(c3)Cl )C(=O)O |
(1R,2S,4S)-2-[(3-chlorophenoxy)methyl]-4-phenoxycyclohexane-1-carboxylic acid |
| 31112 | KLY CHEMBL4588581 |
8 | C18 H20 F N3 | InChI=1S/C18H20FN3/c1-13- 8-17(22-18(20)9-13)6-5-15 -10-14(4-3-7-21-2)11-16(1 9)12-15/h8-12,21H,5-7H2,1 -2H3,(H2,20,22); YNFSNSWWKPMRND-UHFFFAOYSA-N |
Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)C#CCNC; CNC C#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1; c2(cc( CCc1cc(C)cc(N)n1)cc(c2)F)C#CCNC |
6-(2-{3-fluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine |
| 31113 | KLZ | 1 | C10 H9 Cl N2 S2 | InChI=1S/C10H9ClN2S2/c11- 7-1-5(4-14)2-8-6(7)3-9(15 -8)10(12)13/h1-3,14H,4H2, (H3,12,13); YFGWNQGNVJPWHQ-UHFFFAOYSA-N |
c1c(cc(c2c1sc(c2)C(=N)N)Cl)CS; NC(=N)c1s c2cc(CS)cc(Cl)c2c1; [H]/N=C(\c1cc2c(s1)c c(cc2Cl)CS)/N |
4-chloranyl-6-(sulfanylmethyl)-1-benzothiophene-2-carboximidamide |
| 31114 | KM0 ZINC000060705805 |
16 | C16 H12 Cl N O | InChI=1S/C16H12ClNO/c17-1 4-8-9-15(16-13(14)7-4-10- 18-16)19-11-12-5-2-1-3-6- 12/h1-10H,11H2; LPPVIXWNCVGAJV-UHFFFAOYSA-N |
Clc1ccc(OCc2ccccc2)c3ncccc13; c1ccc(cc1) COc2ccc(c3c2nccc3)Cl; Clc2ccc(OCc1ccccc1 )c3ncccc23 |
8-(benzyloxy)-5-chloroquinoline |
| 31115 | KM1 ZINC000095920708 |
10 | C16 H11 Cl2 N O | InChI=1S/C16H11Cl2NO/c17- 12-4-1-3-11(9-12)10-20-15 -7-6-14(18)13-5-2-8-19-16 (13)15/h1-9H,10H2; BIHPUIBBWFPTCY-UHFFFAOYSA-N |
Clc1cccc(COc2ccc(Cl)c3cccnc23)c1; Clc1cc cc(c1)COc2ccc(Cl)c3cccnc23; c1cc(cc(c1)C l)COc2ccc(c3c2nccc3)Cl |
5-chloro-8-[(3-chlorobenzyl)oxy]quinoline |
| 31116 | KM2 | 1 | C12 H16 N4 S | InChI=1S/C12H16N4S/c1-7(6 -13)16-9-4-2-3-8-5-10(12( 14)15)17-11(8)9/h2-5,7,16 H,6,13H2,1H3,(H3,14,15)/t 7-/m0/s1; ZAZAVGHCOORPKF-ZETCQYMHSA-N |
CC(CN)Nc1cccc2c1sc(c2)C(=N)N; C[CH](CN)N c1cccc2cc(sc12)C(N)=N; C[C@@H](CN)Nc1ccc c2cc(sc12)C(N)=N; [H]/N=C(\c1cc2cccc(c2s 1)N[C@@H](C)CN)/N |
7-[[(2~{S})-1-azanylpropan-2-yl]amino]-1-benzothiophene-2-carboximidamide |
| 31117 | KM3 | 20 | C26 H36 Fe N6 O2 S | InChI=1S/C26H36N6O2S.Fe/c 33-24(12-2-1-11-23-25-22( 19-35-23)30-26(34)31-25)2 9-15-7-8-16-32(17-20-9-3- 5-13-27-20)18-21-10-4-6-1 4-28-21;/h3-6,9-10,13-14, 22-23,25H,1-2,7-8,11-12,1 5-19H2,(H,29,33)(H2,30,31 ,34);/q;+3/t22-,23-,25-;/ m0./s1; BLSJCACNFKSTBA-LTWAPREQSA-N |
c1cc[n+]2c(c1)C[N+]3([Fe]2[n+]4ccccc4C3) CCCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6; O=C(CC CC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCN3 Cc4cccc[n+]4[Fe][n+]5ccccc5C3; c1cc[n+]2 c(c1)C[N+]3([Fe]2[n+]4ccccc4C3)CCCCNC(=O )CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6; O= C1NC2C(N1)C(SC2)CCCCC(NCCCC[N+]35[Fe]([n +]4ccccc4C3)[n+]6ccccc6C5)=O; O=C(CCCC[C H]1SC[CH]2NC(=O)N[CH]12)NCCCCN3Cc4cccc[n +]4[Fe][n+]5ccccc5C3 |
{N-(4-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}butyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}iron(3+) |
| 31118 | KM5 CHEMBL5180552 |
3 | C23 H28 N8 O3 | InChI=1S/C23H28N8O3/c1-3- 30(13-16-12-26-20-18(27-1 6)19(24)28-23(25)29-20)17 -6-4-14(5-7-17)21(32)31-1 0-8-15(9-11-31)22(33)34-2 /h4-7,12,15H,3,8-11,13H2, 1-2H3,(H4,24,25,26,28,29); OTZWZUHDCONCKN-UHFFFAOYSA-N |
CCN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C( =O)N4CCC(CC4)C(=O)OC; CCN(Cc1cnc2nc(N)nc (N)c2n1)c3ccc(cc3)C(=O)N4CCC(CC4)C(=O)OC |
methyl 1-[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-ethyl-amino]phenyl]carbonylpiperidine-4-carboxylate |
| 31119 | KM6 ZINC000019942701 |
1 | C8 H5 Cl N2 O | InChI=1S/C8H5ClN2O/c9-7-3 -1-6(2-4-7)8-11-10-5-12-8 /h1-5H; AYUDXVQMLKGODN-UHFFFAOYSA-N |
c1cc(ccc1c2nnco2)Cl; Clc1ccc(cc1)c2ocnn2 | 2-(4-chlorophenyl)-1,3,4-oxadiazole |
| 31120 | KM7 CHEMBL4557453 |
4 | C19 H22 F N3 | InChI=1S/C19H22FN3/c1-14- 9-18(22-19(21)10-14)7-6-1 6-11-15(12-17(20)13-16)5- 4-8-23(2)3/h9-13H,6-8H2,1 -3H3,(H2,21,22); YSCHBYRLJPUGBG-UHFFFAOYSA-N |
Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)C#CCN(C)C; CN(C)CC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1; c2(cc(C)cc(CCc1cc(F)cc(c1)C#CCN(C)C)n2)N |
6-(2-{3-[3-(dimethylamino)prop-1-yn-1-yl]-5-fluorophenyl}ethyl)-4-methylpyridin-2-amine |
| 31121 | KM8 | 3 | C14 H15 N3 O S | InChI=1S/C14H15N3OS/c1-2- 13(18)17-11-5-3-4-9(6-11) 10-7-12(14(15)16)19-8-10/ h3-8H,2H2,1H3,(H3,15,16)( H,17,18); GPXOTALYBUCFOP-UHFFFAOYSA-N |
CCC(=O)Nc1cccc(c1)c2cc(sc2)C(=N)N; CCC(= O)Nc1cccc(c1)c2csc(c2)C(N)=N; [H]/N=C(\c 1cc(cs1)c2cccc(c2)NC(=O)CC)/N |
~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]propanamide |
| 31122 | KMA CHEMBL4534409 |
12 | C20 H26 F N3 | InChI=1S/C20H26FN3/c1-14- 9-19(24-20(22)10-14)7-5-1 6-11-15(12-17(21)13-16)4- 6-18-3-2-8-23-18/h9-13,18 ,23H,2-8H2,1H3,(H2,22,24) /t18-/m0/s1; PTOVOAJZRWYLQM-SFHVURJKSA-N |
Cc1cc(N)nc(CCc2cc(F)cc(CC[C@@H]3CCCN3)c2 )c1; Fc1cc(cc(c1)CCC2CCCN2)CCc3cc(cc(n3) N)C; Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CC[C@@ H]3CCCN3; Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)C CC3CCCN3; Cc1cc(N)nc(CCc2cc(F)cc(CC[CH]3 CCCN3)c2)c1 |
6-[2-(3-fluoro-5-{2-[(2R)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine |
| 31123 | KMB DB04239 ZINC000012504238 |
1 | C16 H16 N4 O S | InChI=1S/C16H16N4OS/c17-8 -10-6-11(9-22-12-4-2-1-3- 5-12)14-13(7-10)15(21)20- 16(18)19-14/h1-7H,8-9,17H 2,(H3,18,19,20,21); CBFXRTSHUMEYKQ-UHFFFAOYSA-N |
O=C1c2c(N=C(N1)N)c(cc(c2)CN)CSc3ccccc3; NCc1cc(CSc2ccccc2)c3N=C(N)NC(=O)c3c1; c1 ccc(cc1)SCc2cc(cc3c2N=C(NC3=O)N)CN |
2-AMINO-6-AMINOMETHYL-8-PHENYLSULFANYLMETHYL-3H-QUINAZOLIN-4-ONE |
| 31124 | KMC CHEMBL309490 ZINC000000120273 |
1 | C15 H10 O5 | InChI=1S/C15H10O5/c16-9-6 -10(17)12-11(7-9)20-15(14 (19)13(12)18)8-4-2-1-3-5- 8/h1-7,16-17,19H; VCCRNZQBSJXYJD-UHFFFAOYSA-N |
c1ccc(cc1)C2=C(C(=O)c3c(cc(cc3O2)O)O)O; Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccccc3)O |
galangin; 3,5,7-tris(oxidanyl)-2-phenyl-chromen-4-one |
| 31125 | KMD CHEMBL4467114 |
4 | C21 H28 F N3 | InChI=1S/C21H28FN3/c1-15- 10-19(24-21(23)11-15)7-5- 16-12-17(14-18(22)13-16)6 -8-20-4-3-9-25(20)2/h10-1 4,20H,3-9H2,1-2H3,(H2,23, 24)/t20-/m0/s1; LLEZATCTDGWSJC-FQEVSTJZSA-N |
CN1CCC[C@H]1CCc2cc(F)cc(CCc3cc(C)cc(N)n3 )c2; Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CCC3CC CN3C; c3(cc(C)cc(CCc1cc(F)cc(c1)CCC2CCCN 2C)n3)N; CN1CCC[CH]1CCc2cc(F)cc(CCc3cc(C )cc(N)n3)c2; Cc1cc(nc(c1)N)CCc2cc(cc(c2) F)CC[C@@H]3CCCN3C |
6-[2-(3-fluoro-5-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine |
| 31126 | KME ZINC000058649418 |
1 | C12 H20 O8 | InChI=1S/C12H20O8/c1-3-4- 19-12(11(16)17)5-7(14)9(1 5)10(20-12)8(6-13)18-2/h3 -4,7-10,13-15H,5-6H2,1-2H 3,(H,16,17)/b4-3+/t7-,8-, 9-,10-,12-/m1/s1; HGSGCVUFLKROQP-PPCCDUSGSA-N |
CO[CH](CO)[CH]1O[C](C[CH](O)[CH]1O)(OC=C C)C(O)=O; CO[C@H](CO)[C@H]1O[C@@](C[C@@H ](O)[C@H]1O)(O\C=C\C)C(O)=O; CC=COC1(CC( C(C(O1)C(CO)OC)O)O)C(=O)O; C/C=C/O[C@@]1 (C[C@H]([C@H]([C@H](O1)[C@@H](CO)OC)O)O) C(=O)O; O=C(O)C1(O/C=C/C)OC(C(O)C(O)C1)C (OC)CO |
(1E)-prop-1-en-1-yl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosidonic acid; (1E)-prop-1-en-1-yl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulosidonic acid; (1E)-prop-1-en-1-yl 3-deoxy-7-O-methyl-D-manno-oct-2-ulosidonic acid; (1E)-prop-1-en-1-yl 3-deoxy-7-O-methyl-manno-oct-2-ulosidonic acid |
| 31127 | KMF | 1 | C19 H23 N3 O2 | InChI=1S/C19H23N3O2/c1-15 (23)22-13-11-21(12-14-22) 10-9-20-19(24)18-8-4-6-16 -5-2-3-7-17(16)18/h2-8H,9 -14H2,1H3,(H,20,24); FZEKPYMSMRNNKF-UHFFFAOYSA-N |
CC(=O)N1CCN(CCNC(=O)c2cccc3ccccc23)CC1; CC(=O)N1CCN(CCNC(=O)c2cccc3ccccc32)CC1; CC(=O)N1CCN(CC1)CCNC(=O)c2cccc3c2cccc3 |
N-[2-(4-acetylpiperazin-1-yl)ethyl]naphthalene-1-carboxamide |
| 31128 | KMG | 1 | C12 H17 N3 O2 S | InChI=1S/C12H17N3O2S/c1-3 -4-7-18(16,17)15-10-5-6-1 2-11(8-10)9(2)13-14-12/h5 -6,8,15H,3-4,7H2,1-2H3,(H ,13,14); KOCNIUOZWPMKDF-UHFFFAOYSA-N |
CCCCS(=O)(=O)Nc1ccc2c(c1)c([nH]n2)C; CCC C[S](=O)(=O)Nc1ccc2n[nH]c(C)c2c1; Cc2c1c (ccc(c1)NS(CCCC)(=O)=O)nn2 |
N-(3-methyl-2H-indazol-5-yl)butane-1-sulfonamide |
| 31129 | KMH | 4 | C6 H11 N O3 | InChI=1S/C6H11NO3/c1-4(7) 2-5(8)3-6(9)10/h4H,2-3,7H 2,1H3,(H,9,10)/t4-/m0/s1; FAASBXNEOGMQHS-BYPYZUCNSA-N |
C[C@@H](CC(=O)CC(=O)O)N; C[C@H](N)CC(=O) CC(O)=O; C[CH](N)CC(=O)CC(O)=O; CC(CC(=O )CC(=O)O)N |
(5S)-5-AMINO-3-OXO-HEXANOIC ACID |
| 31130 | KMI | 18 | C14 H17 N3 | InChI=1S/C14H17N3/c1-10-6 -13(17-14(15)7-10)12-5-3- 4-11(8-12)9-16-2/h3-8,16H ,9H2,1-2H3,(H2,15,17); QVLCJJWOAMFHSP-UHFFFAOYSA-N |
CNCc1cccc(c1)c2cc(C)cc(N)n2; Cc1cc(nc(c1 )N)c2cccc(c2)CNC; Cc1cc(nc(N)c1)c1cccc(C NC)c1 |
4-methyl-6-{3-[(methylamino)methyl]phenyl}pyridin-2-amine |
| 31131 | KMJ CHEMBL4528697 |
4 | C19 H25 F2 N3 | InChI=1S/C19H25F2N3/c1-13 -9-17(23-18(22)10-13)7-6- 15-12-16(20)11-14(19(15)2 1)5-4-8-24(2)3/h9-12H,4-8 H2,1-3H3,(H2,22,23); ZUJBVDNPPNRQBW-UHFFFAOYSA-N |
CN(C)CCCc1cc(F)cc(CCc2cc(C)cc(N)n2)c1F; c2(cc(C)cc(CCc1c(F)c(cc(c1)F)CCCN(C)C)n2 )N; Cc1cc(nc(c1)N)CCc2cc(cc(c2F)CCCN(C)C )F |
6-(2-{3-[3-(dimethylamino)propyl]-2,5-difluorophenyl}ethyl)-4-methylpyridin-2-amine |
| 31132 | KMK CHEMBL5171609 |
8 | C24 H30 N8 O4 | InChI=1S/C24H30N8O4/c1-36 -23(35)16-7-10-31(11-8-16 )22(34)15-3-5-18(6-4-15)3 2(9-2-12-33)14-17-13-27-2 1-19(28-17)20(25)29-24(26 )30-21/h3-6,13,16,33H,2,7 -12,14H2,1H3,(H4,25,26,27 ,29,30); NKRKEQBTIYLTPA-UHFFFAOYSA-N |
COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(CCCO)C c3cnc4c(n3)c(nc(n4)N)N; COC(=O)C1CCN(CC1 )C(=O)c2ccc(cc2)N(CCCO)Cc3cnc4nc(N)nc(N) c4n3 |
methyl 1-[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-(3-oxidanylpropyl)amino]phenyl]carbonylpiperidine-4-carboxylate |
| 31133 | KML CHEMBL399910 ZINC000000073693 |
4 | C15 H12 O4 | InChI=1S/C15H12O4/c16-10- 6-11(17)15-12(18)8-13(19- 14(15)7-10)9-4-2-1-3-5-9/ h1-7,13,16-17H,8H2/t13-/m 0/s1; URFCJEUYXNAHFI-ZDUSSCGKSA-N |
Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c3ccccc3; Oc 1cc(O)c2C(=O)C[CH](Oc2c1)c3ccccc3; c1ccc (cc1)C2CC(=O)c3c(cc(cc3O2)O)O; c1ccc(cc1 )[C@@H]2CC(=O)c3c(cc(cc3O2)O)O |
pinocembrin; (2~{S})-5,7-bis(oxidanyl)-2-phenyl-2,3-dihydrochromen-4-one |
| 31134 | KMM CHEMBL4455796 |
10 | C19 H24 F3 N3 | InChI=1S/C19H24F3N3/c1-12 -9-14(24-17(23)10-12)6-7- 15-18(21)13(5-4-8-25(2)3) 11-16(20)19(15)22/h9-11H, 4-8H2,1-3H3,(H2,23,24); ZAJCMGYRPZNQGR-UHFFFAOYSA-N |
CN(C)CCCc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1 F; c2(CCc1cc(C)cc(n1)N)c(c(CCCN(C)C)cc(c 2F)F)F; Cc1cc(nc(c1)N)CCc2c(c(cc(c2F)F)C CCN(C)C)F |
6-(2-{3-[3-(dimethylamino)propyl]-2,5,6-trifluorophenyl}ethyl)-4-methylpyridin-2-amine |
| 31135 | KMN ZINC000263621205 |
2 | C27 H32 N2 O2 | InChI=1S/C27H32N2O2/c1-4- 23-19-22(11-10-18-31-26-1 2-8-7-9-13-26)20-24(27(23 )30)21-28-16-14-25(15-17- 28)29(5-2)6-3/h1,7-9,12-1 3,19-20,25,30H,5-6,14-18, 21H2,2-3H3; WYIKILSZEONLKD-UHFFFAOYSA-N |
CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)C#C)C#CCOc 3ccccc3; CCN(CC)C1CCN(CC1)Cc2cc(cc(C#C)c 2O)C#CCOc3ccccc3 |
2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-ethynyl-4-(3-phenoxyprop-1-ynyl)phenol |
| 31136 | KMP CHEMBL150 DB01852 ZINC000003869768 |
19 | C15 H10 O6 | InChI=1S/C15H10O6/c16-8-3 -1-7(2-4-8)15-14(20)13(19 )12-10(18)5-9(17)6-11(12) 21-15/h1-6,16-18,20H; IYRMWMYZSQPJKC-UHFFFAOYSA-N |
c1cc(ccc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O; Oc1ccc(cc1)C2=C(O)C(=O)c3c(O)cc(O)cc3O2 ; O=C1c3c(OC(=C1O)c2ccc(O)cc2)cc(O)cc3O |
3,5,7-TRIHYDROXY-2-(4-HYDROXYPHENYL)-4H-CHROMEN-4-ONE; KAEMPHEROL |
| 31137 | KMQ | 8 | C19 H29 N5 O14 P2 | InChI=1S/C19H29N5O14P2/c1 -2-3-4-33-15-13(26)10(37- 19(15)28)6-35-40(31,32)38 -39(29,30)34-5-9-12(25)14 (27)18(36-9)24-8-23-11-16 (20)21-7-22-17(11)24/h2-3 ,7-10,12-15,18-19,25-28H, 4-6H2,1H3,(H,29,30)(H,31, 32)(H2,20,21,22)/b3-2+/t9 -,10-,12-,13-,14-,15-,18- ,19+/m1/s1; JOKNWQJJLFYBKK-YVAUJSGTSA-N |
CC=CCOC1C(C(OC1O)COP(=O)(O)OP(=O)(O)OCC2 C(C(C(O2)n3cnc4c3ncnc4N)O)O)O; C/C=C/CO[ C@@H]1[C@@H]([C@H](O[C@@H]1O)COP(=O)(O)O P(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n 3cnc4c3ncnc4N)O)O)O; CC=CCO[CH]1[CH](O)O [CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH] ([CH](O)[CH]2O)n3cnc4c(N)ncnc34)[CH]1O; C\C=C\CO[C@H]1[C@@H](O)O[C@H](CO[P](O)(= O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@ H]2O)n3cnc4c(N)ncnc34)[C@H]1O |
[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{S})-4-[(~{E})-but-2-enoxy]-3,5-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
| 31138 | KMR CHEMBL5204256 |
5 | C14 H24 N4 | InChI=1S/C14H24N4/c1-12-1 0-13(16-14(15)11-12)4-3-5 -18-8-6-17(2)7-9-18/h10-1 1H,3-9H2,1-2H3,(H2,15,16); SJKIQNSRANOUEL-UHFFFAOYSA-N |
Cc1cc(CCCN2CCN(C)CC2)nc(N)c1; Cc1cc(nc(c 1)N)CCCN2CCN(CC2)C; CN1CCN(CCCc2cc(C)cc( N)n2)CC1 |
4-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine |
| 31139 | KMS CHEMBL4548400 |
8 | C19 H24 F3 N3 | InChI=1S/C19H24F3N3/c1-12 -9-15(24-16(23)10-12)7-6- 14-11-13(5-4-8-25(2)3)17( 20)19(22)18(14)21/h9-11H, 4-8H2,1-3H3,(H2,23,24); QBZKHLSOLPLXGI-UHFFFAOYSA-N |
Cc1cc(nc(c1)N)CCc2cc(c(c(c2F)F)F)CCCN(C) C; CN(C)CCCc1cc(CCc2cc(C)cc(N)n2)c(F)c(F )c1F; c2(cc(C)cc(CCc1c(F)c(F)c(c(c1)CCCN (C)C)F)n2)N |
6-(2-{5-[3-(dimethylamino)propyl]-2,3,4-trifluorophenyl}ethyl)-4-methylpyridin-2-amine |
| 31140 | KMT CHEMBL1233860 DB02238 ZINC000001532883 |
16 | C5 H8 O3 S | InChI=1S/C5H8O3S/c1-9-3-2 -4(6)5(7)8/h2-3H2,1H3,(H, 7,8); SXFSQZDSUWACKX-UHFFFAOYSA-N |
O=C(O)C(=O)CCSC; CSCCC(=O)C(O)=O; CSCCC( =O)C(=O)O |
4-(METHYLSULFANYL)-2-OXOBUTANOIC ACID |
| 31141 | KMU | 4 | C22 H19 Cl N2 O2 | InChI=1S/C22H19ClN2O2/c23 -18-10-11-19-17(20(18)15- 8-4-5-9-16(15)21(25)26)12 -22(13-24,27-19)14-6-2-1- 3-7-14/h1-11H,12-13,24H2, (H2,25,26)/t22-/m1/s1; CBDKNPCPJRZPOB-JOCHJYFZSA-N |
NC[C@]1(Cc2c(O1)ccc(Cl)c2c3ccccc3C(N)=O) c4ccccc4; NC[C]1(Cc2c(O1)ccc(Cl)c2c3cccc c3C(N)=O)c4ccccc4; c1ccc(cc1)[C@@]2(Cc3c (ccc(c3c4ccccc4C(=O)N)Cl)O2)CN; c1ccc(cc 1)C2(Cc3c(ccc(c3c4ccccc4C(=O)N)Cl)O2)CN |
2-[(2~{S})-2-(aminomethyl)-5-chloranyl-2-phenyl-3~{H}-1-benzofuran-4-yl]benzamide |
| 31142 | KMV CHEMBL4454695 |
4 | C18 H19 F2 N3 | InChI=1S/C18H19F2N3/c1-12 -8-15(23-17(21)9-12)6-5-1 4-10-13(4-3-7-22-2)11-16( 19)18(14)20/h8-11,22H,5-7 H2,1-2H3,(H2,21,23); VPIZCATWBQGZCY-UHFFFAOYSA-N |
CNCC#Cc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1; Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)C#CCNC; c2 (cc(C)cc(CCc1c(F)c(F)cc(c1)C#CCNC)n2)N |
6-(2-{2,3-difluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine |
| 31143 | KMW CHEMBL4126054 |
1 | C14 H12 N2 O3 | InChI=1S/C14H12N2O3/c15-1 3(17)9-4-6-11(7-5-9)19-12 -3-1-2-10(8-12)14(16)18/h 1-8H,(H2,15,17)(H2,16,18); PMOXYDXLQIUWHL-UHFFFAOYSA-N |
NC(=O)c1ccc(Oc2cccc(c2)C(N)=O)cc1; c1cc( cc(c1)Oc2ccc(cc2)C(=O)N)C(=O)N |
3-(4-aminocarbonylphenoxy)benzamide |
| 31144 | KMX | 1 | C17 H21 N3 O S | InChI=1S/C17H21N3OS/c1-14 (21)20-9-7-19(8-10-20)13- 16-12-18-17(22-16)11-15-5 -3-2-4-6-15/h2-6,12H,7-11 ,13H2,1H3; CZSFWPWYLTWYHF-UHFFFAOYSA-N |
CC(=O)N1CCN(CC1)Cc1cnc(Cc2ccccc2)s1; CC( =O)N1CCN(CC1)Cc2cnc(s2)Cc3ccccc3; CC(=O) N1CCN(CC1)Cc2sc(Cc3ccccc3)nc2 |
1-{4-[(2-benzyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl}ethan-1-one |
| 31145 | KMY CHEMBL2094337 ZINC000000307965 |
8 | C9 H6 Cl N O2 S | InChI=1S/C9H6ClNO2S/c10-7 -5-3-1-2-4-6(5)14-8(7)9(1 2)11-13/h1-4,13H,(H,11,12 ); HRXULFWGEYSULN-UHFFFAOYSA-N |
Clc1c2ccccc2sc1C(=O)NO; c1ccc2c(c1)c(c(s 2)C(=O)NO)Cl; ONC(=O)c1sc2ccccc2c1Cl |
3-chlorobenzothiophene-2-carbohydroxamic acid |
| 31146 | KN0 | 4 | C21 H15 F3 N2 O2 | InChI=1S/C21H15F3N2O2/c22 -21(23,24)17-8-4-7-16-19( 15-10-9-14(27)11-18(15)28 )25-26(20(16)17)12-13-5-2 -1-3-6-13/h1-11,27-28H,12 H2; LXPUCQLYLWGFLV-UHFFFAOYSA-N |
c1ccc(cc1)Cn2c3c(cccc3C(F)(F)F)c(n2)c4cc c(cc4O)O; FC(F)(F)c1cccc2c1n(nc2c3ccc(O) cc3O)Cc4ccccc4; Oc1ccc(c(O)c1)c2nn(Cc3cc ccc3)c4c2cccc4C(F)(F)F |
4-[1-benzyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol |
| 31147 | KN1 CHEMBL222501 DB08047 |
10 | C17 H13 F3 N2 O2 | InChI=1S/C17H13F3N2O2/c1- 2-8-22-16-12(4-3-5-13(16) 17(18,19)20)15(21-22)11-7 -6-10(23)9-14(11)24/h2-7, 9,23-24H,1,8H2; ZDUDMCQPFKPISO-UHFFFAOYSA-N |
Oc1ccc(c(O)c1)c2nn(CC=C)c3c2cccc3C(F)(F) F; FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3O)C\ C=C; C=CCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc( cc3O)O |
4-[1-allyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol |
| 31148 | KN2 CHEMBL223026 DB08048 ZINC000013586321 |
2 | C13 H10 N2 O3 | InChI=1S/C13H10N2O3/c16-7 -1-3-9-11(5-7)14-15-13(9) 10-4-2-8(17)6-12(10)18/h1 -6,16-18H,(H,14,15); WLDZDEMGKFWJNR-UHFFFAOYSA-N |
Oc1ccc(c(O)c1)c2n[nH]c3cc(O)ccc23; n2c(c 1ccc(O)cc1n2)c3ccc(O)cc3O; c1cc2c(cc1O)[ nH]nc2c3ccc(cc3O)O |
4-(6-HYDROXY-1H-INDAZOL-3-YL)BENZENE-1,3-DIOL |
| 31149 | KN3 | 6 | C19 H17 F3 N2 O2 | InChI=1S/C19H17F3N2O2/c1- 11(2)8-9-24-18-14(4-3-5-1 5(18)19(20,21)22)17(23-24 )13-7-6-12(25)10-16(13)26 /h3-8,10,25-26H,9H2,1-2H3; DFKXJYQQWHKKOK-UHFFFAOYSA-N |
CC(=CCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3 O)O)C; FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3 O)C/C=C(/C)C; CC(C)=CCn1nc(c2ccc(O)cc2O) c3cccc(c13)C(F)(F)F |
4-[1-(3-methylbut-2-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol |
| 31150 | KN4 CHEMBL4450896 |
4 | C21 H27 F2 N3 | InChI=1S/C21H27F2N3/c1-14 -10-17(25-20(24)11-14)7-6 -16-12-15(13-19(22)21(16) 23)5-8-18-4-3-9-26(18)2/h 10-13,18H,3-9H2,1-2H3,(H2 ,24,25)/t18-/m0/s1; DWIFPRVVASXUJK-SFHVURJKSA-N |
Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CCC3CCCN3C ; CN1CCC[CH]1CCc2cc(F)c(F)c(CCc3cc(C)cc( N)n3)c2; CN1CCC[C@H]1CCc2cc(F)c(F)c(CCc3 cc(C)cc(N)n3)c2; c1(F)c(F)cc(cc1CCc2cc(c c(n2)N)C)CCC3CCCN3C; Cc1cc(nc(c1)N)CCc2c c(cc(c2F)F)CC[C@@H]3CCCN3C |
6-[2-(2,3-difluoro-5-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine |
| 31151 | KN6 CHEMBL1688955 ZINC000019486821 |
0 | C5 H5 N S | InChI=1S/C5H5NS/c7-5-1-3- 6-4-2-5/h1-4H,(H,6,7); FHTDDANQIMVWKZ-UHFFFAOYSA-N |
c1cnccc1S; Sc1ccncc1 | 4-THIOPYRIDINE; pyridine-4-thiol |
| 31152 | KN9 CHEMBL155333 ZINC000053246208 |
6 | C26 H29 Cl N2 O4 S | InChI=1S/C26H29ClN2O4S/c1 -28(17-5-6-21-9-11-23(27) 12-10-21)20-22-7-3-4-8-26 (22)29(18-19-30)34(31,32) 25-15-13-24(33-2)14-16-25 /h3-16,30H,17-20H2,1-2H3/ b6-5+; LLLQTDSSHZREGW-AATRIKPKSA-N |
CN(C/C=C/c1ccc(cc1)Cl)Cc2ccccc2N(CCO)S(= O)(=O)c3ccc(cc3)OC; COc1ccc(cc1)[S](=O)( =O)N(CCO)c2ccccc2CN(C)C\C=C\c3ccc(Cl)cc3 ; CN(Cc1ccccc1N(CCO)S(c2ccc(OC)cc2)(=O)= O)C\C=C\c3ccc(cc3)Cl; COc1ccc(cc1)[S](=O )(=O)N(CCO)c2ccccc2CN(C)CC=Cc3ccc(Cl)cc3 ; CN(CC=Cc1ccc(cc1)Cl)Cc2ccccc2N(CCO)S(= O)(=O)c3ccc(cc3)OC |
N-[2-[[[3-(4'-Chlorophenyl)-2-propenyl]methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4'-methoxybenzenesulfonamide; N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-N-(2-hydroxyethyl)-4-methoxybenzene-1-sulfonamide |
| 31153 | KNA CHEMBL108436 ZINC000001529234 |
23 | C9 H18 O2 | InChI=1S/C9H18O2/c1-2-3-4 -5-6-7-8-9(10)11/h2-8H2,1 H3,(H,10,11); FBUKVWPVBMHYJY-UHFFFAOYSA-N |
O=C(O)CCCCCCCC; CCCCCCCCC(=O)O; CCCCCCCC C(O)=O |
nonanoic acid |
| 31154 | KNB ZINC000012153436 |
0 | C4 H9 N O4 S | InChI=1S/C4H9NO4S/c1-10(8 ,9)2-3(5)4(6)7/h3H,2,5H2, 1H3,(H,6,7)/t3-/m0/s1; AINYOQVNQVOYSR-VKHMYHEASA-N |
CS(=O)(=O)C[C@@H](C(=O)O)N; C[S](=O)(=O) C[CH](N)C(O)=O; O=S(=O)(CC(C(=O)O)N)C; C S(=O)(=O)CC(C(=O)O)N; C[S](=O)(=O)C[C@H] (N)C(O)=O |
3-(methylsulfonyl)-L-alanine |
| 31155 | KNC ZINC000008217406 |
1 | C18 H36 N4 O11 | InChI=1S/C18H36N4O11/c19- 4-1-5(20)16(33-18-13(28)8 (21)10(25)6(2-23)31-18)14 (29)15(4)32-17-9(22)12(27 )11(26)7(3-24)30-17/h4-18 ,23-29H,1-3,19-22H2/t4-,5 +,6+,7+,8-,9+,10+,11+,12+ ,13+,14-,15+,16-,17+,18+/ m0/s1; WZDRWYJKESFZMB-FQSMHNGLSA-N |
O(C2C(O)C(OC1OC(CO)C(O)C(O)C1N)C(N)CC2N) C3OC(C(O)C(N)C3O)CO; C1C(C(C(C(C1N)OC2C( C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CO)O)O )N)N; C1[C@@H]([C@H]([C@@H]([C@H]([C@@H] 1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2) CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([ C@H](O3)CO)O)O)N)N; N[CH]1C[CH](N)[CH](O [CH]2O[CH](CO)[CH](O)[CH](N)[CH]2O)[CH]( O)[CH]1O[CH]3O[CH](CO)[CH](O)[CH](O)[CH] 3N; N[C@H]1C[C@@H](N)[C@H](O[C@H]2O[C@H] (CO)[C@@H](O)[C@H](N)[C@H]2O)[C@@H](O)[C @@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[ C@H]3N |
KANAMYCIN C |
| 31156 | KND CHEMBL4547754 |
4 | C21 H27 F2 N3 O | InChI=1S/C21H27F2N3O/c1-1 4-9-17(25-20(24)10-14)5-4 -16-11-15(12-19(22)21(16) 23)3-6-18-13-27-8-7-26(18 )2/h9-12,18H,3-8,13H2,1-2 H3,(H2,24,25)/t18-/m0/s1; WLROZYRNCCIRPN-SFHVURJKSA-N |
c1c(c(F)c(cc1CCC2COCCN2C)CCc3cc(cc(n3)N) C)F; Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CCC3C OCCN3C; Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CC [C@H]3COCCN3C; CN1CCOC[CH]1CCc2cc(F)c(F) c(CCc3cc(C)cc(N)n3)c2; CN1CCOC[C@@H]1CCc 2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2 |
6-[2-(2,3-difluoro-5-{2-[(3S)-4-methylmorpholin-3-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine |
| 31157 | KNE | 6 | C15 H14 Cl N O | InChI=1S/C15H14ClNO/c16-1 3-6-7-14-11(8-13)9-15(10- 17,18-14)12-4-2-1-3-5-12/ h1-8H,9-10,17H2/t15-/m1/s 1; USNHZUDDFFMUDB-OAHLLOKOSA-N |
c1ccc(cc1)C2(Cc3cc(ccc3O2)Cl)CN; c1ccc(c c1)[C@@]2(Cc3cc(ccc3O2)Cl)CN; NC[C@]1(Cc 2cc(Cl)ccc2O1)c3ccccc3; NC[C]1(Cc2cc(Cl) ccc2O1)c3ccccc3 |
[(2~{S})-5-chloranyl-2-phenyl-3~{H}-1-benzofuran-2-yl]methanamine |
| 31158 | KNF CHEMBL4175981 DB14998 |
1 | C18 H23 N5 O3 | InChI=1S/C18H23N5O3/c1-18 (2,3)13(9-24)20-17(25)15- 12-7-10-6-11(10)16(12)23( 21-15)14-8-22(26)5-4-19-1 4/h4-5,8,10-11,13,24H,6-7 ,9H2,1-3H3,(H,20,25)/t10- ,11-,13+/m0/s1; ACSQLTBPYZSGBA-GMXVVIOVSA-N |
CC(C)(C)[C@@H](CO)NC(=O)c1c2c(n(n1)c3c[n +](ccn3)[O-])[C@H]4C[C@H]4C2; CC(C)(C)[C H](CO)NC(=O)c1nn(c2c[n+]([O-])ccn2)c3[CH ]4C[CH]4Cc13; CC(C)(C)C(CO)NC(=O)c1c2c(n (n1)c3c[n+](ccn3)[O-])C4CC4C2; CC(C)(C)[ C@@H](CO)NC(=O)c1nn(c2c[n+]([O-])ccn2)c3 [C@H]4C[C@H]4Cc13 |
Olorinab; (2~{S},4~{S})-~{N}-[(2~{S})-3,3-dimethyl-1-oxidanyl-butan-2-yl]-9-(4-oxidanylpyrazin-2-yl)-8,9-diazatricyclo[4.3.0.0^{2,4}]nona-1(6),7-diene-7-carboxamide |
| 31159 | KNG | 4 | C50 H67 N O19 | InChI=1S/C50H67NO19/c1-21 -13-12-14-29(26(6)67-48(6 2)49(9,10)19-34(54)55)40( 57)23(3)39(56)24(4)43(68- 28(8)52)22(2)32(69-35-18- 33-45(27(7)66-35)64-20-63 -33)15-16-65-50(11)46(60) 38-36-31(53)17-30(51-47(2 1)61)42(59)37(36)41(58)25 (5)44(38)70-50/h13,15-17, 22-24,26-27,29,32-33,35,3 9-40,43,45,53,56-59H,12,1 4,18-20H2,1-11H3,(H,51,61 )(H,54,55)/b16-15+,21-13- /t22-,23+,24-,26+,27-,29- ,32+,33+,35+,39-,40-,43-, 45-,50+/m1/s1; RKRZBNCHQZDJPK-UAXKWEMASA-N |
C[C@H]1O[C@H](C[C@@H]2OCO[C@H]12)O[C@H]3 \C=C\O[C@@]4(C)Oc5c(C)c(O)c6c(O)c(NC(=O) \C(=C/CC[C@H]([C@H](C)OC(=O)C(C)(C)CC(O) =O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C @H](OC(C)=O)[C@@H]3C)C)cc(O)c6c5C4=O; Cc 1c(c2c3c(cc(c2O)NC(=O)/C(=C\CC[C@@H]([C@ @H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H ](/C=C/O[C@@]4(C(=O)c3c1O4)C)O[C@H]5C[C@ H]6[C@@H]([C@H](O5)C)OCO6)C)OC(=O)C)C)O) C)O)[C@H](C)OC(=O)C(C)(C)CC(=O)O)/C)O)O; Cc1c(c2c3c(cc(c2O)NC(=O)C(=CCCC(C(C(C(C (C(C(C(C=COC4(C(=O)c3c1O4)C)OC5CC6C(C(O5 )C)OCO6)C)OC(=O)C)C)O)C)O)C(C)OC(=O)C(C) (C)CC(=O)O)C)O)O; c1(c3c(c(c6c2C(C(C)(OC =CC(C(C(C(C(C(C(C(CCC=C(C(=O)Nc1cc(c23)O )C)C(OC(C(C)(C)CC(=O)O)=O)C)O)C)O)C)OC(C )=O)C)OC5CC4C(OCO4)C(C)O5)O6)=O)C)O)O; C [CH]1O[CH](C[CH]2OCO[CH]12)O[CH]3C=CO[C] 4(C)Oc5c(C)c(O)c6c(O)c(NC(=O)C(=CCC[CH]( [CH](C)OC(=O)C(C)(C)CC(O)=O)[CH](O)[CH]( C)[CH](O)[CH](C)[CH](OC(C)=O)[CH]3C)C)cc (O)c6c5C4=O |
Kanglemycin A; 4-{(1S)-1-[(1S,2S,12S,16S,17R,18S,19R,20R,21S,22R,23S,24E)-21-(acetyloxy)-23-[(2,6-dideoxy-3,4-O-methylidene-beta-D-ribo-hexopyranosyl)oxy]-1,5,6,9,17,19-hexahydroxy-2,4,12,18,20,22-hexamethyl-11-oxo-1,2-dihydro-2,7-(epoxypentadec[1]enoimino)naphtho[2,1-b]furan-16-yl]ethoxy}-3,3-dimethyl-4-oxobutanoic acid |
| 31160 | KNH ZINC000169367835 |
1 | C35 H61 N O8 | InChI=1S/C35H61NO8/c1-6-1 2-33-34(41)36-23-30(38)22 -32(40)31(39)20-19-28(24- 43-5)16-10-14-27(7-2)15-1 1-18-29(37)17-9-8-13-25(3 )21-26(4)35(42)44-33/h10, 14,16,25-27,30-33,38-40H, 6-9,11-13,15,17-24H2,1-5H 3,(H,36,41)/b14-10-,28-16 -/t25-,26+,27+,30+,31-,32 +,33+/m1/s1; VQWNGCSUNKJFLW-ROEOKSPKSA-N |
CCC[C@@H]1OC(=O)[C@@H](C)C[C@H](C)CCCCC( =O)CCC[C@@H](CC)/C=C\C=C(\CC[C@@H](O)[C@ @H](O)C[C@H](O)CNC1=O)COC; CCC[CH]1OC(=O )[CH](C)C[CH](C)CCCCC(=O)CCC[CH](CC)C=CC =C(CC[CH](O)[CH](O)C[CH](O)CNC1=O)COC; C CCC1C(=O)NCC(CC(C(CCC(=CC=CC(CCCC(=O)CCC CC(CC(C(=O)O1)C)C)CC)COC)O)O)O; CCC[C@H] 1C(=O)NC[C@H](C[C@@H]([C@@H](CC/C(=C/C=C \[C@@H](CCCC(=O)CCCC[C@H](C[C@@H](C(=O)O 1)C)C)CC)/COC)O)O)O |
Myxovirescin A |
| 31161 | KNI CHEMBL414640 |
6 | C33 H41 N5 O6 S2 | InChI=1S/C33H41N5O6S2/c1- 33(2,3)37-31(42)26-19-46- 20-38(26)32(43)29(40)24(1 5-21-9-6-5-7-10-21)36-30( 41)25(18-45-4)35-28(39)17 -44-27-12-8-11-22-16-34-1 4-13-23(22)27/h5-14,16,24 -26,29,40H,15,17-20H2,1-4 H3,(H,35,39)(H,36,41)(H,3 7,42)/t24-,25-,26-,29-/m0 /s1; NJBBLOIWMSYVCQ-VZTVMPNDSA-N |
CSC[CH](NC(=O)COc1cccc2cnccc12)C(=O)N[CH ](Cc3ccccc3)[CH](O)C(=O)N4CSC[CH]4C(=O)N C(C)(C)C; CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O )[C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](CSC)N C(=O)COc3cccc4c3ccnc4)O; CC(C)(C)NC(=O)C 1CSCN1C(=O)C(C(Cc2ccccc2)NC(=O)C(CSC)NC( =O)COc3cccc4c3ccnc4)O; CSC[C@H](NC(=O)CO c1cccc2cnccc12)C(=O)N[C@@H](Cc3ccccc3)[C @H](O)C(=O)N4CSC[C@H]4C(=O)NC(C)(C)C; O= C(NC(C)(C)C)C4N(C(=O)C(O)C(NC(=O)C(NC(=O )COc2c1ccncc1ccc2)CSC)Cc3ccccc3)CSC4 |
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide; KNI-272; (N-TERT-BUTYL-THIOPROLINE)-(5-ISOQUINOLYLOXYACETYL-METHYLTHIOALANINE)-ALLOPHENYLNORSTATINE |
| 31162 | KNJ CHEMBL573975 ZINC000003925732 |
2 | C30 H40 N4 O5 S | InChI=1S/C30H40N4O5S/c1-1 8(2)15-32-28(37)27-30(5,6 )40-17-34(27)29(38)25(36) 23(14-21-10-8-7-9-11-21)3 3-24(35)16-39-26-19(3)12- 22(31)13-20(26)4/h7-13,23 ,25,27,36H,1,14-17,31H2,2 -6H3,(H,32,37)(H,33,35)/t 23-,25-,27+/m0/s1; YCDHYYBDJVMMOY-SCTDOJESSA-N |
Cc1cc(cc(c1OCC(=O)NC(Cc2ccccc2)C(C(=O)N3 CSC(C3C(=O)NCC(=C)C)(C)C)O)C)N; Cc1cc(cc (c1OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](C(=O) N3CSC([C@H]3C(=O)NCC(=C)C)(C)C)O)C)N; CC (=C)CNC(=O)[CH]1N(CSC1(C)C)C(=O)[CH](O)[ CH](Cc2ccccc2)NC(=O)COc3c(C)cc(N)cc3C; C C(=C)CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H] (O)[C@H](Cc2ccccc2)NC(=O)COc3c(C)cc(N)cc 3C; O=C(NCC(=C)/C)C3N(C(=O)C(O)C(NC(=O)C Oc1c(cc(N)cc1C)C)Cc2ccccc2)CSC3(C)C |
(4R)-3-[(2S,3S)-3-{[(4-amino-2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylprop -2-en-1-yl)-1,3-thiazolidine-4-carboxamide; KNI-1689 |
| 31163 | KNL CHEMBL361845 ZINC000000123600 |
1 | C8 H6 Cl2 O3 | InChI=1S/C8H6Cl2O3/c9-5-2 -1-3-6(10)8(5)13-4-7(11)1 2/h1-3H,4H2,(H,11,12); KHZWIIFEFQBNKL-UHFFFAOYSA-N |
OC(=O)COc1c(Cl)cccc1Cl; Clc1cccc(Cl)c1OC C(=O)O; c1cc(c(c(c1)Cl)OCC(=O)O)Cl |
(2,6-dichlorophenoxy)acetic acid |
| 31164 | KNM ZINC000263620290 |
6 | C51 H92 N6 O8 S | InChI=1S/C51H92N6O8S/c1-3 6(2)26-42(21-25-66(7,64)6 5)55-49(62)44(28-38(5)6)5 7-50(63)43(27-37(3)4)56-4 7(60)20-12-8-9-15-22-52-4 5(58)18-13-10-16-23-53-46 (59)19-14-11-17-24-54-48( 61)35-51-32-39-29-40(33-5 1)31-41(30-39)34-51/h36-4 4H,8-35H2,1-7H3,(H,52,58) (H,53,59)(H,54,61)(H,55,6 2)(H,56,60)(H,57,63)/t39? ,40?,41?,42-,43+,44+,51?/ m1/s1; BVBBFBDIMMETKA-GNKIUVBNSA-N |
CC(C)C[C@@H](CC[S](C)(=O)=O)NC(=O)[C@H]( CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CCCCCCNC (=O)CCCCCNC(=O)CCCCCNC(=O)CC12CC3CC(CC(C 3)C1)C2; CC(C)CC(CCS(=O)(=O)C)NC(=O)C(CC (C)C)NC(=O)C(CC(C)C)NC(=O)CCCCCCNC(=O)CC CCCNC(=O)CCCCCNC(=O)CC12CC3CC(C1)CC(C3)C 2; CC(C)C[CH](CC[S](C)(=O)=O)NC(=O)[CH]( CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)CCCCCCNC( =O)CCCCCNC(=O)CCCCCNC(=O)CC12CC3CC(CC(C3 )C1)C2; CC(C)C[C@@H](CCS(=O)(=O)C)NC(=O) [C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CC CCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CC12CC3C C(C1)CC(C3)C2 |
ADA-(AHX)3-(LEU)3-VINYL SULFONE |
| 31165 | KNN CHEMBL268246 ZINC000000967194 |
0 | C8 H11 N | InChI=1S/C8H11N/c1-7-4-2- 3-5-8(7)6-9/h2-5H,6,9H2,1 H3; CJAAPVQEZPAQNI-UHFFFAOYSA-N |
NCc1ccccc1C; Cc1ccccc1CN | 1-(2-methylphenyl)methanamine |
| 31166 | KNP | 0 | C8 H6 F2 O3 | InChI=1S/C8H6F2O3/c9-5-2- 1-3-6(10)8(5)13-4-7(11)12 /h1-3H,4H2,(H,11,12); OOTAWLNUYMHJOL-UHFFFAOYSA-N |
OC(=O)COc1c(F)cccc1F; O=C(O)COc1c(F)cccc 1F; c1cc(c(c(c1)F)OCC(=O)O)F |
(2,6-difluorophenoxy)acetic acid |
| 31167 | KNR | 2 | C30 H49 N9 O5 | InChI=1S/C30H49N9O5/c1-2- 3-11-22-27(42)34-15-7-5-1 3-23(39-30(32)33)28(43)36 -19-26(41)35-18-21-10-8-9 -20(16-21)17-25(40)37-24( 29(44)38-22)12-4-6-14-31/ h8-10,16,22-24H,2-7,11-15 ,17-19,31H2,1H3,(H,34,42) (H,35,41)(H,36,43)(H,37,4 0)(H,38,44)(H4,32,33,39)/ t22-,23+,24-/m0/s1; FYKKPXKNPQGZNM-VXNXHJTFSA-N |
[H]/N=C(\N)/N[C@@H]1CCCCNC(=O)[C@@H](NC( =O)[C@@H](NC(=O)Cc2cccc(c2)CNC(=O)CNC1=O )CCCCN)CCCC; CCCCC1C(=O)NCCCCC(C(=O)NCC( =O)NCc2cccc(c2)CC(=O)NC(C(=O)N1)CCCCN)NC (=N)N; CCCC[CH]1NC(=O)[CH](CCCCN)NC(=O)C c2cccc(CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N )=N)c2; CCCC[C@@H]1NC(=O)[C@H](CCCCN)NC( =O)Cc2cccc(CNC(=O)CNC(=O)[C@@H](CCCCNC1= O)NC(N)=N)c2 |
1-[(8~{R},15~{S},18~{S})-18-(4-azanylbutyl)-15-butyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(26),22,24-trien-8-yl]guanidine |
| 31168 | KNS CHEMBL4530822 |
4 | C23 H31 F2 N3 O | InChI=1S/C23H31F2N3O/c1-4 -29-20-13-19(28(3)14-20)8 -5-16-11-17(23(25)21(24)1 2-16)6-7-18-9-15(2)10-22( 26)27-18/h9-12,19-20H,4-8 ,13-14H2,1-3H3,(H2,26,27) /t19-,20+/m0/s1; JJRCJHDDDMVMGM-VQTJNVASSA-N |
CCO[C@@H]1C[C@@H](N(C1)C)CCc2cc(c(c(c2)F )F)CCc3cc(cc(n3)N)C; CCOC1CC(N(C1)C)CCc2 cc(c(c(c2)F)F)CCc3cc(cc(n3)N)C; CCO[CH]1 C[CH](CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2 )N(C)C1; CCO[C@@H]1C[C@H](CCc2cc(F)c(F)c (CCc3cc(C)cc(N)n3)c2)N(C)C1; c1(F)c(F)cc (cc1CCc2cc(cc(n2)N)C)CCC3CC(CN3C)OCC |
6-[2-(5-{2-[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]ethyl}-2,3-difluorophenyl)ethyl]-4-methylpyridin-2-amine |
| 31169 | KNT CHEMBL21333 DB01411 ZINC000001542146 |
1 | C27 H23 N5 O4 | InChI=1S/C27H23N5O4/c33-2 3-17-24(26-29-31-32-30-26 )36-25-21(23)10-6-11-22(2 5)28-27(34)19-12-14-20(15 -13-19)35-16-5-4-9-18-7-2 -1-3-8-18/h1-3,6-8,10-15, 17H,4-5,9,16H2,(H,28,34)( H,29,30,31,32); NBQKINXMPLXUET-UHFFFAOYSA-N |
c1ccc(cc1)CCCCOc2ccc(cc2)C(=O)Nc3cccc4c3 OC(=CC4=O)c5[nH]nnn5; O=C(Nc1cccc2C(=O)C =C(Oc12)c3[nH]nnn3)c4ccc(OCCCCc5ccccc5)c c4 |
pranlukast |
| 31170 | KNU | 1 | C10 H11 Cl F N O | InChI=1S/C10H11ClFNO/c1-6 (13-7(2)14)8-3-9(11)5-10( 12)4-8/h3-6H,1-2H3,(H,13, 14)/t6-/m0/s1; UITKLCSYIUGNOE-LURJTMIESA-N |
CC(c1cc(cc(c1)Cl)F)NC(=O)C; C[CH](NC(C)= O)c1cc(F)cc(Cl)c1; C[C@H](NC(C)=O)c1cc(F )cc(Cl)c1; Fc1cc(cc(Cl)c1)C(C)NC(C)=O; C [C@@H](c1cc(cc(c1)Cl)F)NC(=O)C |
N-[(1S)-1-(3-chloro-5-fluorophenyl)ethyl]acetamide |
| 31171 | KNV CHEMBL4590333 |
8 | C20 H25 F2 N3 | InChI=1S/C20H25F2N3/c1-13 -9-16(24-19(23)10-13)5-4- 15-11-14(12-18(21)20(15)2 2)3-6-17-7-8-25(17)2/h9-1 2,17H,3-8H2,1-2H3,(H2,23, 24)/t17-/m0/s1; STGWAFUVRUKRNW-KRWDZBQOSA-N |
Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CCC3CCN3C; Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CC[C@H]3C CN3C; c2(CCc1cc(cc(n1)N)C)c(F)c(F)cc(c2) CCC3CCN3C; CN1CC[C@@H]1CCc2cc(F)c(F)c(CC c3cc(C)cc(N)n3)c2; CN1CC[CH]1CCc2cc(F)c( F)c(CCc3cc(C)cc(N)n3)c2 |
6-[2-(2,3-difluoro-5-{2-[(2S)-1-methylazetidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine |
| 31172 | KNW | 2 | C30 H30 Cl F N2 O7 | InChI=1S/C30H30ClFN2O7/c3 1-23-14-11-21(32)17-20(23 )5-1-2-16-40-22-12-9-19(1 0-13-22)29(37)33-24-6-3-7 -25-28(24)41-26(30(38)39) 18-34(25)15-4-8-27(35)36/ h3,6-7,9-14,17,26H,1-2,4- 5,8,15-16,18H2,(H,33,37)( H,35,36)(H,38,39)/t26-/m0 /s1; JCUVQOJHURMRKB-SANMLTNESA-N |
OC(=O)CCCN1C[CH](Oc2c(NC(=O)c3ccc(OCCCCc 4cc(F)ccc4Cl)cc3)cccc12)C(O)=O; c1cc(c2c (c1)N(CC(O2)C(=O)O)CCCC(=O)O)NC(=O)c3ccc (cc3)OCCCCc4cc(ccc4Cl)F; c1cc(c2c(c1)N(C [C@H](O2)C(=O)O)CCCC(=O)O)NC(=O)c3ccc(cc 3)OCCCCc4cc(ccc4Cl)F; OC(=O)CCCN1C[C@H]( Oc2c(NC(=O)c3ccc(OCCCCc4cc(F)ccc4Cl)cc3) cccc12)C(O)=O |
(2~{S})-8-[[4-[4-(2-chloranyl-5-fluoranyl-phenyl)butoxy]phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3- dihydro-1,4-benzoxazine-2-carboxylic acid; ONO-2570366 |
| 31173 | KNX | 3 | C27 H36 Cl2 N8 O5 | InChI=1S/C27H36Cl2N8O5/c2 8-17-5-4-15-14(9-32-10-16 (15)20(17)29)3-1-2-7-36(8 -6-18(30)27(40)41)11-19-2 2(38)23(39)26(42-19)37-13 -35-21-24(31)33-12-34-25( 21)37/h4-5,12-14,18-19,22 -23,26,32,38-39H,1-3,6-11 ,30H2,(H,40,41)(H2,31,33, 34)/t14-,18-,19+,22+,23+, 26+/m0/s1; VHXBLPZYVDYOPX-STPVDRQBSA-N |
O=C(O)C(N)CCN(CCCCC1CNCc2c1ccc(Cl)c2Cl)C C1OC(n2cnc3c(N)ncnc32)C(O)C1O; c1cc(c(c2 c1C(CNC2)CCCCN(CCC(C(=O)O)N)CC3C(C(C(O3) n4cnc5c4ncnc5N)O)O)Cl)Cl; N[CH](CCN(CCCC [CH]1CNCc2c(Cl)c(Cl)ccc12)C[CH]3O[CH]([C H](O)[CH]3O)n4cnc5c(N)ncnc45)C(O)=O; c1c c(c(c2c1[C@H](CNC2)CCCCN(CC[C@@H](C(=O)O )N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c 4ncnc5N)O)O)Cl)Cl; N[C@@H](CCN(CCCC[C@H] 1CNCc2c(Cl)c(Cl)ccc12)C[C@H]3O[C@H]([C@H ](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O |
5'-([(3S)-3-amino-3-carboxypropyl]{4-[(4R)-7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]butyl}amino)-5'-deoxyadenosine |
| 31174 | KNZ | 1 | C30 H29 F3 N2 O8 | InChI=1S/C30H29F3N2O8/c31 -20-6-3-9-24(27(20)33)42- 15-2-1-14-41-18-11-12-19( 21(32)16-18)29(38)34-22-7 -4-8-23-28(22)43-25(30(39 )40)17-35(23)13-5-10-26(3 6)37/h3-4,6-9,11-12,16,25 H,1-2,5,10,13-15,17H2,(H, 34,38)(H,36,37)(H,39,40)/ t25-/m0/s1; FRDYFKGGRISGHW-VWLOTQADSA-N |
OC(=O)CCCN1C[CH](Oc2c(NC(=O)c3ccc(OCCCCO c4cccc(F)c4F)cc3F)cccc12)C(O)=O; OC(=O)C CCN1C[C@H](Oc2c(NC(=O)c3ccc(OCCCCOc4cccc (F)c4F)cc3F)cccc12)C(O)=O; c1cc(c2c(c1)N (C[C@H](O2)C(=O)O)CCCC(=O)O)NC(=O)c3ccc( cc3F)OCCCCOc4cccc(c4F)F; c1cc(c2c(c1)N(C C(O2)C(=O)O)CCCC(=O)O)NC(=O)c3ccc(cc3F)O CCCCOc4cccc(c4F)F |
(2~{S})-8-[[4-[4-[2,3-bis(fluoranyl)phenoxy]butoxy]-2-fluoranyl-phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-but yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid; ONO-2080365 |
| 31175 | KO0 CHEMBL57485 ZINC000013443766 |
2 | C22 H35 N O2 | InChI=1S/C22H35NO2/c1-14- 7-6-9-17(23(14)3)11-12-19 -18-10-5-4-8-16(18)13-20- 21(19)15(2)25-22(20)24/h1 1-12,14-21H,4-10,13H2,1-3 H3/b12-11+/t14-,15-,16+,1 7+,18+,19-,20-,21+/m0/s1; FMPNFDSPHNUFOS-YOASDKSVSA-N |
C[CH]1CCC[CH](C=C[CH]2[CH]3CCCC[CH]3C[CH ]4[CH]2[CH](C)OC4=O)N1C; C[C@H]1CCC[C@H] (/C=C/[C@H]2[C@@H]3CCCC[C@@H]3C[C@H]4[C@ @H]2[C@H](C)OC4=O)N1C; CC1CCCC(N1C)C=CC2 C3CCCCC3CC4C2C(OC4=O)C; C[C@H]1CCC[C@@H] (N1C)/C=C/[C@H]2[C@@H]3CCCC[C@@H]3C[C@H] 4[C@@H]2[C@@H](OC4=O)C |
Himbacine; (3S,3aR,4S,4R,8aR,9aS)-4-[(E)-2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one |
| 31176 | KO1 ZINC000058638802 |
2 | C8 H14 O9 | InChI=1S/C8H14O9/c9-1-2(1 0)5-3(11)4(12)6(13)8(16,1 7-5)7(14)15/h2-6,9-13,16H ,1H2,(H,14,15)/t2-,3-,4+, 5-,6+,8-/m1/s1; GQQWVQCNFJXTNV-CXERMUKYSA-N |
OC[C@@H](O)[C@H]1O[C@](O)([C@@H](O)[C@@H ](O)[C@H]1O)C(O)=O; C([C@H]([C@@H]1[C@@H ]([C@@H]([C@@H]([C@@](O1)(C(=O)O)O)O)O)O )O)O; O=C(O)C1(O)OC(C(O)CO)C(O)C(O)C1O; OC[CH](O)[CH]1O[C](O)([CH](O)[CH](O)[CH] 1O)C(O)=O; C(C(C1C(C(C(C(O1)(C(=O)O)O)O) O)O)O)O |
D-glycero-alpha-D-talo-oct-2-ulopyranosonic acid; D-glycero-alpha-D-talo-oct-2-ulosonic acid; D-glycero-D-talo-oct-2-ulosonic acid; D-glycero-talo-oct-2-ulosonic acid |
| 31177 | KO2 ZINC000058638803 |
11 | C11 H18 O9 | InChI=1S/C11H18O9/c1-2-3- 19-11(10(17)18)9(16)7(15) 6(14)8(20-11)5(13)4-12/h2 ,5-9,12-16H,1,3-4H2,(H,17 ,18)/t5-,6-,7+,8-,9+,11-/ m1/s1; MJWRJGHIYDIAQR-RUEXUQCSSA-N |
OC[CH](O)[CH]1O[C](OCC=C)([CH](O)[CH](O) [CH]1O)C(O)=O; OC[C@@H](O)[C@H]1O[C@](OC C=C)([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O; C =CCO[C@@]1([C@H]([C@H]([C@H]([C@H](O1)[C @@H](CO)O)O)O)O)C(=O)O; C=CCOC1(C(C(C(C( O1)C(CO)O)O)O)O)C(=O)O; O=C(O)C1(OC\C=C) OC(C(O)CO)C(O)C(O)C1O |
prop-2-en-1-yl D-glycero-alpha-D-talo-oct-2-ulopyranosidonic acid; prop-2-en-1-yl D-glycero-alpha-D-talo-oct-2-ulosidonic acid; prop-2-en-1-yl D-glycero-D-talo-oct-2-ulosidonic acid; prop-2-en-1-yl D-glycero-talo-oct-2-ulosidonic acid |
| 31178 | KO3 CHEMBL2179724 DB18076 ZINC000003981939 |
1 | C27 H42 O3 | InChI=1S/C27H42O3/c1-8-9- 10-11-12-26(2,3)19-14-23( 29-6)25(24(15-19)30-7)20- 13-18(17-28)21-16-22(20)2 7(21,4)5/h13-15,20-22,28H ,8-12,16-17H2,1-7H3/t20-, 21+,22-/m0/s1; CFMRIVODIXTERW-BDTNDASRSA-N |
CCCCCCC(C)(C)c1cc(c(c(c1)OC)C2C=C(C3CC2C 3(C)C)CO)OC; CCCCCCC(C)(C)c1cc(c(c(c1)OC )[C@H]2C=C([C@H]3C[C@@H]2C3(C)C)CO)OC; C CCCCCC(C)(C)c1cc(OC)c([C@H]2C=C(CO)[C@H] 3C[C@@H]2C3(C)C)c(OC)c1; CCCCCCC(C)(C)c1 cc(OC)c([CH]2C=C(CO)[CH]3C[CH]2C3(C)C)c( OC)c1 |
[(1~{S},4~{S},5~{S})-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol |
| 31179 | KO4 | 0 | H8 K O4 | InChI=1/K.4H2O/h;4*1H2/rH 8KO4/c2-1(3,4)5/h2-5H2; WVFORMHKBFWUNT-KSNKIKJPAO |
[OH2][K]([OH2])([OH2])[OH2]; O|[K](|O)(| O)|O |
POTASSIUM ION, 4 WATERS COORDINATED |
| 31180 | KO5 | 1 | C31 H33 F N2 O7 | InChI=1S/C31H33FN2O7/c1-2 0-10-13-23(32)18-22(20)6- 2-3-17-40-24-14-11-21(12- 15-24)30(37)33-25-7-4-8-2 6-29(25)41-27(31(38)39)19 -34(26)16-5-9-28(35)36/h4 ,7-8,10-15,18,27H,2-3,5-6 ,9,16-17,19H2,1H3,(H,33,3 7)(H,35,36)(H,38,39)/t27- /m0/s1; AXUGAYNPVSAVSA-MHZLTWQESA-N |
Cc1ccc(cc1CCCCOc2ccc(cc2)C(=O)Nc3cccc4c3 O[C@@H](CN4CCCC(=O)O)C(=O)O)F; Cc1ccc(F) cc1CCCCOc2ccc(cc2)C(=O)Nc3cccc4N(CCCC(O) =O)C[C@H](Oc34)C(O)=O; Cc1ccc(cc1CCCCOc2 ccc(cc2)C(=O)Nc3cccc4c3OC(CN4CCCC(=O)O)C (=O)O)F; Cc1ccc(F)cc1CCCCOc2ccc(cc2)C(=O )Nc3cccc4N(CCCC(O)=O)C[CH](Oc34)C(O)=O |
(2~{S})-8-[[4-[4-(5-fluoranyl-2-methyl-phenyl)butoxy]phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3-dih ydro-1,4-benzoxazine-2-carboxylic acid; ONO-2770372 |
| 31181 | KO8 | 1 | C25 H31 F N4 O3 | InChI=1S/C25H31FN4O3/c1-1 7(2)14-30-24(31)16-29(25( 30)32)15-18-3-5-19(6-4-18 )22-8-7-21(26)23(28-22)13 -27-20-9-11-33-12-10-20/h 3-8,17,20,27H,9-16H2,1-2H 3; XYXSWNWZKLEZLR-UHFFFAOYSA-N |
CC(C)CN1C(=O)CN(C1=O)Cc2ccc(cc2)c3ccc(c( n3)CNC4CCOCC4)F; CC(C)CN1C(=O)CN(Cc2ccc( cc2)c3ccc(F)c(CNC4CCOCC4)n3)C1=O |
1-[[4-[5-fluoranyl-6-[(oxan-4-ylamino)methyl]pyridin-2-yl]phenyl]methyl]-3-(2-methylpropyl)imidazolidine-2,4-dione |
| 31182 | KO9 | 1 | C13 H10 N4 O | InChI=1S/C13H10N4O/c14-6- 11-4-12(9-16-8-11)17-13(1 8)5-10-2-1-3-15-7-10/h1-4 ,7-9H,5H2,(H,17,18); NFHVZMZTKNOYHY-UHFFFAOYSA-N |
O=C(Nc1cc(cnc1)C#N)Cc1cccnc1; O=C(Cc1ccc nc1)Nc2cncc(c2)C#N; c1cc(cnc1)CC(=O)Nc2c c(cnc2)C#N |
N-(5-cyanopyridin-3-yl)-2-(pyridin-3-yl)acetamide |
| 31183 | KOB ZINC000004616533 |
1 | C13 H10 F N5 O4 S | InChI=1S/C13H10FN5O4S/c14 -8-1-3-9(4-2-8)15-13(24)1 7-16-11-6-5-10(18(20)21)7 -12(11)19(22)23/h1-7,16H, (H2,15,17,24); XAWWYTYFOCONCK-UHFFFAOYSA-N |
[O-][N+](=O)c1ccc(NNC(=S)Nc2ccc(F)cc2)c( c1)[N+]([O-])=O; Fc1ccc(cc1)NC(=S)NNc2cc c(cc2[N+]([O-])=O)[N+]([O-])=O; c1cc(ccc 1NC(=S)NNc2ccc(cc2[N+](=O)[O-])[N+](=O)[ O-])F |
2-(2,4-dinitrophenyl)-N-(4-fluorophenyl)hydrazinecarbothioamide |
| 31184 | KOC CHEMBL5403493 |
1 | C35 H40 F2 N5 O7 P S2 | InChI=1S/C35H40F2N5O7PS2/ c1-34(2,3)29(39-30(44)27- 20-22-19-23(10-13-26(22)5 2-27)35(36,37)50(47,48)49 )33(46)42-16-6-7-25(42)32 (45)41(17-14-28(43)40(4)5 )24-11-8-21(9-12-24)31-38 -15-18-51-31/h8-13,15,18- 20,25,29H,6-7,14,16-17H2, 1-5H3,(H,39,44)(H2,47,48, 49)/t25-,29+/m0/s1; KJJHAYNANYPNEE-ABYGYWHVSA-N |
CC(C)(C)C(C(=O)N1CCCC1C(=O)N(CCC(=O)N(C) C)c2ccc(cc2)c3nccs3)NC(=O)c4cc5cc(ccc5s4 )C(F)(F)P(=O)(O)O; CN(C)C(=O)CCN(C(=O)[C H]1CCCN1C(=O)[CH](NC(=O)c2sc3ccc(cc3c2)C (F)(F)[P](O)(O)=O)C(C)(C)C)c4ccc(cc4)c5s ccn5; CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(= O)[C@@H](NC(=O)c2sc3ccc(cc3c2)C(F)(F)[P] (O)(O)=O)C(C)(C)C)c4ccc(cc4)c5sccn5; O=P (O)(O)C(F)(F)c1cc2cc(sc2cc1)C(=O)NC(C(=O )N1CCCC1C(=O)N(CCC(=O)N(C)C)c1ccc(cc1)c1 nccs1)C(C)(C)C; CC(C)(C)[C@@H](C(=O)N1CC C[C@H]1C(=O)N(CCC(=O)N(C)C)c2ccc(cc2)c3n ccs3)NC(=O)c4cc5cc(ccc5s4)C(F)(F)P(=O)(O )O |
N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N,N-dimethyl-N~3~-[4-(1,3-thiazol-2-yl)phenyl]-beta-alaninamide; AK2305 |
| 31185 | KOE | 1 | C20 H17 Br F3 N3 O4 S | InChI=1S/C20H17BrF3N3O4S/ c21-10-2-1-3-11(6-10)32-2 0-19(30)17(18(29)15(8-28) 31-20)27-7-14(25-26-27)9- 4-12(22)16(24)13(23)5-9/h 1-7,15,17-20,28-30H,8H2/t 15-,17+,18+,19-,20-/m1/s1; SPFBQIPGOIBLKZ-DABHTEOTSA-N |
c1cc(cc(c1)Br)SC2C(C(C(C(O2)CO)O)n3cc(nn 3)c4cc(c(c(c4)F)F)F)O; c1cc(cc(c1)Br)S[C @@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3 cc(nn3)c4cc(c(c(c4)F)F)F)O; OC[CH]1O[CH] (Sc2cccc(Br)c2)[CH](O)[CH]([CH]1O)n3cc(n n3)c4cc(F)c(F)c(F)c4; OC[C@H]1O[C@H](Sc2 cccc(Br)c2)[C@H](O)[C@H]([C@H]1O)n3cc(nn 3)c4cc(F)c(F)c(F)c4 |
(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3-bromophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol |
| 31186 | KOF ZINC000064634206 |
8 | C10 H21 O12 P | InChI=1S/C10H21O12P/c11-1 -6-8(15)9(16)10(22-6)20-2 -4(12)7(14)5(13)3-21-23(1 7,18)19/h4-16H,1-3H2,(H2, 17,18,19)/t4-,5+,6+,7-,8+ ,9+,10+/m0/s1; JWGOVVCXUKJSKW-DWMNMWHPSA-N |
OC[CH]1O[CH](OC[CH](O)[CH](O)[CH](O)CO[P ](O)(O)=O)[CH](O)[CH]1O; C(C1C(C(C(O1)OC C(C(C(COP(=O)(O)O)O)O)O)O)O)O; C([C@@H]1 [C@H]([C@H]([C@@H](O1)OC[C@@H]([C@@H]([C @@H](COP(=O)(O)O)O)O)O)O)O)O; OC[C@H]1O[ C@@H](OC[C@H](O)[C@H](O)[C@H](O)CO[P](O) (O)=O)[C@H](O)[C@@H]1O |
beta-D-ribosyl-(1-> 1)-D-ribitol-5-phosphate; (2R,3S,4S)-5-(((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-2,3,4-trihydroxypentyl hydrogen phosphate |
| 31187 | KOH ZINC000584905567 |
2 | C12 H11 Cl N2 O3 | InChI=1S/C12H11ClN2O3/c13 -9-7-8(12-14-4-5-15-12)1- 2-10(9)18-6-3-11(16)17/h1 -2,4-5,7H,3,6H2,(H,14,15) (H,16,17); JDFUCVHWLSVLIA-UHFFFAOYSA-N |
OC(=O)CCOc1ccc(cc1Cl)c2[nH]ccn2; c1cc(c( cc1c2[nH]ccn2)Cl)OCCC(=O)O |
3-[2-chloranyl-4-(1~{H}-imidazol-2-yl)phenoxy]propanoic acid |
| 31188 | KOI CHEMBL4745997 ZINC000067797067 |
1 | C13 H11 Cl N2 O | InChI=1S/C13H11ClN2O/c14- 11-4-1-3-10(7-11)8-13(17) 16-12-5-2-6-15-9-12/h1-7, 9H,8H2,(H,16,17); JXVSAHMJMLDNGG-UHFFFAOYSA-N |
c1cc(cc(c1)Cl)CC(=O)Nc2cccnc2; Clc1cccc( CC(=O)Nc2cccnc2)c1; O=C(Nc1cccnc1)Cc1ccc c(Cl)c1 |
2-(3-chlorophenyl)-N-(pyridin-3-yl)acetamide |
| 31189 | KOJ CHEMBL287556 DB01759 ZINC000013831818 |
16 | C6 H6 O4 | InChI=1S/C6H6O4/c7-2-4-1- 5(8)6(9)3-10-4/h1,3,7,9H, 2H2; BEJNERDRQOWKJM-UHFFFAOYSA-N |
OCC1=CC(=O)C(=CO1)O; C1=C(OC=C(C1=O)O)CO ; O=C1C=C(OC=C1O)CO |
5-HYDROXY-2-(HYDROXYMETHYL)-4H-PYRAN-4-ONE |
| 31190 | KOK | 2 | C11 H10 N4 O | InChI=1S/C11H10N4O/c16-11 (15-8-6-12-13-15)14-7-5-9 -3-1-2-4-10(9)14/h1-4,6,8 H,5,7H2; YHDLKWQIQYNPEK-UHFFFAOYSA-N |
c1ccc2c(c1)CCN2C(=O)n3ccnn3; O=C(n1ccnn1 )N2CCc3ccccc23; O=C(n1ccnn1)N2c3c(CC2)cc cc3 |
(2,3-dihydro-1H-indol-1-yl)(1H-1,2,3-triazol-1-yl)methanone |
| 31191 | KOL | 0 | C17 H27 N3 O5 S | InChI=1S/C17H27N3O5S/c1-8 -13(11(7-21)9(2)22)19-14( 17(24)25)15(8)26-10-5-12( 18-6-10)16(23)20(3)4/h7-1 3,18-19,22H,5-6H2,1-4H3,( H,24,25)/t8-,9-,10+,11-,1 2+,13-/m1/s1; DYQHXZPAIVAJRU-HTXLXMOSSA-N |
CC1C(NC(=C1SC2CC(NC2)C(=O)N(C)C)C(=O)O)C (C=O)C(C)O; C[CH](O)[CH](C=O)[CH]1NC(=C( S[CH]2CN[CH](C2)C(=O)N(C)C)[CH]1C)C(O)=O ; C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(S[C@ @H]2CN[C@@H](C2)C(=O)N(C)C)[C@@H]1C)C(O) =O; O=C(O)C2=C(SC1CC(C(=O)N(C)C)NC1)C(C( N2)C(C=O)C(O)C)C; C[C@@H]1[C@@H](NC(=C1S [C@H]2C[C@H](NC2)C(=O)N(C)C)C(=O)O)[C@H] (C=O)[C@@H](C)O |
(4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid; Meropenem, open form |
| 31192 | KOM CHEMBL1233867 DB08049 ZINC000000406883 |
1 | C15 H10 O4 | InChI=1S/C15H10O4/c16-12- 7-6-10-11(9-4-2-1-3-5-9)8 -13(17)19-15(10)14(12)18/ h1-8,16,18H; JRVIIPJSVKTPBK-UHFFFAOYSA-N |
c1ccc(cc1)C2=CC(=O)Oc3c2ccc(c3O)O; Oc1cc c2c(OC(=O)C=C2c3ccccc3)c1O; O=C2Oc1c(O)c (O)ccc1C(=C2)c3ccccc3 |
7,8-dihydroxy-4-phenyl-2H-chromen-2-one; 4-phenyl-7,8-dihydroxycoumarine |
| 31193 | KON | 1 | C20 H17 F3 I N3 O4 S | InChI=1S/C20H17F3IN3O4S/c 21-12-4-9(5-13(22)16(12)2 3)14-7-27(26-25-14)17-18( 29)15(8-28)31-20(19(17)30 )32-11-3-1-2-10(24)6-11/h 1-7,15,17-20,28-30H,8H2/t 15-,17+,18+,19-,20-/m1/s1; IJLSMJUIROKJFU-DABHTEOTSA-N |
OC[CH]1O[CH](Sc2cccc(I)c2)[CH](O)[CH]([C H]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4; OC[C@H] 1O[C@H](Sc2cccc(I)c2)[C@H](O)[C@H]([C@H] 1O)n3cc(nn3)c4cc(F)c(F)c(F)c4; c1cc(cc(c 1)I)S[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2) CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O; c1cc( cc(c1)I)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4cc (c(c(c4)F)F)F)O |
(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(3-iodanylphenyl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol |
| 31194 | KOO | 2 | C52 H54 F2 N7 O10 P S2 | InChI=1S/C52H54F2N7O10PS2 /c1-51(2,3)44(57-46(65)41 -29-33-28-34(16-20-40(33) 74-41)52(53,54)72(69,70)7 1)50(68)60-25-9-13-39(60) 49(67)59(35-17-14-32(15-1 8-35)47-55-23-27-73-47)26 -22-43(63)58(4)24-7-5-6-1 0-31-11-8-12-36-37(31)30- 61(48(36)66)38-19-21-42(6 2)56-45(38)64/h8,11-12,14 -18,20,23,27-29,38-39,44H ,5,7,9,13,19,21-22,24-26, 30H2,1-4H3,(H,57,65)(H,56 ,62,64)(H2,69,70,71)/t38- ,39+,44-/m1/s1; LOPYPDQOHNOVBM-JUDNIGJXSA-N |
CN(CCCC#Cc1cccc2C(=O)N(Cc12)[CH]3CCC(=O) NC3=O)C(=O)CCN(C(=O)[CH]4CCCN4C(=O)[CH]( NC(=O)c5sc6ccc(cc6c5)C(F)(F)[P](O)(O)=O) C(C)(C)C)c7ccc(cc7)c8sccn8; CN(CCCC#Cc1c ccc2C(=O)N(Cc12)[C@@H]3CCC(=O)NC3=O)C(=O )CCN(C(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O) c5sc6ccc(cc6c5)C(F)(F)[P](O)(O)=O)C(C)(C )C)c7ccc(cc7)c8sccn8; CC(C)(C)C(C(=O)N1C CCC1C(=O)N(CCC(=O)N(C)CCCC#Cc2cccc3c2CN( C3=O)C4CCC(=O)NC4=O)c5ccc(cc5)c6nccs6)NC (=O)c7cc8cc(ccc8s7)C(F)(F)P(=O)(O)O; CC( C)(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N(CCC(= O)N(C)CCCC#Cc2cccc3c2CN(C3=O)[C@@H]4CCC( =O)NC4=O)c5ccc(cc5)c6nccs6)NC(=O)c7cc8cc (ccc8s7)C(F)(F)P(=O)(O)O; O=P(O)(O)C(F)( F)c1cc2cc(sc2cc1)C(=O)NC(C(=O)N1CCCC1C(= O)N(CCC(=O)N(C)CCCC#Cc1cccc2C(=O)N(Cc21) C1CCC(=O)NC1=O)c1ccc(cc1)c1nccs1)C(C)(C) C |
N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N-(5-{2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}pent-4-yn-1-yl)-N-methyl-N~3~-[4-(1,3-thiazol-2-yl)phenyl]-beta-alaninamide; AK2292 |
| 31195 | KOP CHEMBL344340 ZINC000043919916 |
1 | C H5 O4 P | InChI=1S/CH5O4P/c1-5-6(2, 3)4/h1H3,(H2,2,3,4); CAAULPUQFIIOTL-UHFFFAOYSA-N |
COP(=O)(O)O; CO[P](O)(O)=O; O=P(OC)(O)O | methyl dihydrogen phosphate |
| 31196 | KOQ | 1 | C20 H26 F N3 O9 S | InChI=1S/C20H26FN3O9S/c21 -9-3-1-8(2-4-9)10-5-24(23 -22-10)13-14(27)11(6-25)3 2-19(16(13)29)34-20-18(31 )17(30)15(28)12(7-26)33-2 0/h1-5,11-20,25-31H,6-7H2 /t11-,12-,13+,14+,15-,16- ,17+,18-,19+,20+/m1/s1; GENRCHHKNABMLO-CPMKIQJPSA-N |
c1cc(ccc1c2cn(nn2)[C@H]3[C@H]([C@H](O[C@ H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@@H]([ C@H](O4)CO)O)O)O)CO)O)F; c1cc(ccc1c2cn(n n2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)O)O)C O)O)F; OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO )[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4ccc(F )cc4)[C@H](O)[C@@H](O)[C@@H]1O; OC[CH]1O [CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n 3cc(nn3)c4ccc(F)cc4)[CH](O)[CH](O)[CH]1O |
(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol |
| 31197 | KOR | 0 | C7 H15 N3 O5 S2 | InChI=1S/C7H15N3O5S2/c8-4 (6(11)12)1-2-16-10-17(15) 3-5(9)7(13)14/h4-5,10H,1- 3,8-9H2,(H,11,12)(H,13,14 )/t4-,5-,17+/m0/s1; XTMCQXZWONKOFP-QJBRIOCBSA-N |
C(CSN[S@](=O)C[C@@H](C(=O)O)N)[C@@H](C(= O)O)N; N[CH](CCSN[S](=O)C[CH](N)C(O)=O)C (O)=O; C(CSNS(=O)CC(C(=O)O)N)C(C(=O)O)N; N[C@@H](CCSN[S@](=O)C[C@H](N)C(O)=O)C(O )=O; O=S(NSCCC(N)C(=O)O)CC(C(=O)O)N |
L-HOMOCYSTEINE-S-N-S-L-CYSTEINE; N-THIOSULFOXIMIDE |
| 31198 | KOS CHEMBL383824 DB12442 ZINC000100030312 |
1 | C32 H48 N4 O8 | InChI=1S/C32H48N4O8/c1-18 -14-22-27(34-12-13-36(5)6 )24(37)17-23(29(22)39)35- 31(40)19(2)10-9-11-25(42- 7)30(44-32(33)41)21(4)16- 20(3)28(38)26(15-18)43-8/ h9-11,16-18,20,25-26,28,3 0,34,38H,12-15H2,1-8H3,(H 2,33,41)(H,35,40)/b11-9-, 19-10+,21-16+/t18-,20+,25 +,26+,28-,30+/m1/s1; KUFRQPKVAWMTJO-LMZWQJSESA-N |
O=C1C(NCCN(C)C)=C2C(=O)C(=C1)NC(=O)C(=CC =CC(OC)C(OC(=O)N)C(=CC(C)C(O)C(OC)CC(C)C 2)C)C; CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C (=O)C=C(NC(=O)\C(=C\C=C/[C@H](OC)[C@@H]( OC(N)=O)\C(=C\[C@H](C)[C@H]1O)C)C)C2=O; CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O) C(=C(C1)C2=O)NCCN(C)C)C)OC)OC(=O)N)C)C)O )OC; CO[CH]1C[CH](C)CC2=C(NCCN(C)C)C(=O) C=C(NC(=O)C(=CC=C[CH](OC)[CH](OC(N)=O)C( =C[CH](C)[CH]1O)C)C)C2=O; C[C@H]1C[C@@H] ([C@@H]([C@H](\C=C(\[C@@H]([C@H](\C=C/C= C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C) \C)OC)OC(=O)N)/C)C)O)OC |
17-DESMETHOXY-17-N,N-DIMETHYLAMINOETHYLAMINO-GELDANAMYCIN; 17-DMAG |
| 31199 | KOT CHEMBL601227 ZINC000035823861 |
1 | C14 H17 N3 O5 | InChI=1S/C14H17N3O5/c18-7 -10-11(19)12(20)13(21)14( 22-10)17-6-9(15-16-17)8-4 -2-1-3-5-8/h1-6,10-14,18- 21H,7H2/t10-,11-,12+,13-, 14-/m1/s1; SLCZDPXCZLKLKY-RKQHYHRCSA-N |
c1ccc(cc1)c2cn(nn2)[C@H]3[C@@H]([C@H]([C @@H]([C@H](O3)CO)O)O)O; OC[C@H]1O[C@H]([ C@H](O)[C@@H](O)[C@@H]1O)n2cc(nn2)c3cccc c3; c1ccc(cc1)c2cn(nn2)C3C(C(C(C(O3)CO)O )O)O; n1nn(cc1c2ccccc2)C3OC(C(O)C(O)C3O) CO; OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)n2 cc(nn2)c3ccccc3 |
1-beta-D-glucopyranosyl-4-phenyl-1H-1,2,3-triazole; 1-beta-D-glucosyl-4-phenyl-1H-1,2,3-triazole; 1-D-glucosyl-4-phenyl-1H-1,2,3-triazole; 1-glucosyl-4-phenyl-1H-1,2,3-triazole |
| 31200 | KOU ZINC000058650511 |
31 | C11 H15 N2 O8 P | InChI=1S/C11H15N2O8P/c1-6 -10(15)8(3-13-9(4-14)11(1 6)17)7(2-12-6)5-21-22(18, 19)20/h2-3,9,14-15H,4-5H2 ,1H3,(H,16,17)(H2,18,19,2 0)/b13-3+/t9-/m0/s1; ZTQZHYMXYBDMIL-BIMOUXMDSA-N |
Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CO)C(O) =O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/C( CO)C(=O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)C= NC(CO)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(C =N[CH](CO)C(O)=O)c1O; O=C(O)C(/N=C/c1c(c nc(c1O)C)COP(=O)(O)O)CO |
(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine |