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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 30801 |  KD0 ZINC000003870009 |
6 | C8 H15 O11 P | InChI=1S/C8H15O11P/c9-3(1 -4(10)8(14)15)6(12)7(13)5 (11)2-19-20(16,17)18/h3,5 -7,9,11-13H,1-2H2,(H,14,1 5)(H2,16,17,18)/t3-,5-,6- ,7-/m1/s1; RTNBXJBOAIDPME-SHUUEZRQSA-N |
C(C(C(C(C(COP(=O)(O)O)O)O)O)O)C(=O)C(=O) O; O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O )[C@H](O)CC(=O)C(O)=O; O=P(O)(O)OCC(O)C( O)C(O)C(O)CC(=O)C(=O)O; C([C@H]([C@H]([C @@H]([C@@H](COP(=O)(O)O)O)O)O)O)C(=O)C(= O)O; O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[ CH](O)CC(=O)C(O)=O |
3-deoxy-8-O-phosphono-D-manno-oct-2-ulosonic acid |
| 30802 |  KD3 ZINC000044168213 |
4 | C8 H14 O8 | InChI=1S/C8H14O8/c9-2-4(1 1)6-5(12)3(10)1-8(15,16-6 )7(13)14/h3-6,9-12,15H,1- 2H2,(H,13,14)/t3-,4-,5-,6 -,8+/m1/s1; NNLZBVFSCVTSLA-FBXMPTEYSA-N |
OC[C@@H](O)[C@H]1O[C@@](O)(C[C@@H](O)[C@ H]1O)C(O)=O; C1C(C(C(OC1(C(=O)O)O)C(CO)O )O)O; OC[CH](O)[CH]1O[C](O)(C[CH](O)[CH] 1O)C(O)=O; C1[C@H]([C@H]([C@H](O[C@@]1(C (=O)O)O)[C@@H](CO)O)O)O; OC(=O)C1(O)CC(O )C(O)C(O1)C(O)CO |
3-deoxy-beta-D-manno-oct-2-ulopyranosonic acid |
| 30803 |  KD4 |
4 | C10 H9 Cl N2 O | InChI=1S/C10H9ClN2O/c1-6- 10(11)13-7-4-3-5-8(14-2)9 (7)12-6/h3-5H,1-2H3; ZBKVHXYHLSSFDG-UHFFFAOYSA-N |
Cc1c(nc2cccc(c2n1)OC)Cl; COc1cccc2nc(Cl) c(C)nc12 |
2-chloro-5-methoxy-3-methylquinoxaline |
| 30804 |  KD5 |
0 | C8 H12 O7 | InChI=1S/C8H12O7/c9-2-5-7 (12)6(11)4(15-5)1-3(10)8( 13)14/h4-7,9,11-12H,1-2H2 ,(H,13,14)/t4?,5-,6-,7-/m 1/s1; HVHHMEMCULPBED-UVSCYPECSA-N |
C(C1C(C(C(O1)CO)O)O)C(=O)C(=O)O; OC[C@H] 1O[C@H](CC(=O)C(O)=O)[C@@H](O)[C@@H]1O; C([C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)C( =O)C(=O)O; OC[CH]1O[CH](CC(=O)C(O)=O)[CH ](O)[CH]1O; O=C(O)C(=O)CC1OC(CO)C(O)C1O |
4,7-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid |
| 30805 |  KD6 CHEMBL5202453 ZINC000034291469 |
1 | C8 H5 Br Cl N | InChI=1S/C8H5BrClN/c9-6-3 -5-1-2-11-8(5)4-7(6)10/h1 -4,11H; SMZUROGBNBCCPT-UHFFFAOYSA-N |
Clc1cc2[nH]ccc2cc1Br; c1c[nH]c2c1cc(c(c2 )Cl)Br |
5-bromanyl-6-chloranyl-1~{H}-indole |
| 30806 |  KD7 |
1 | C33 H42 N8 O4 S2 | InChI=1S/C33H42N8O4S2/c1- 20(2)28(41-30(44)25(17-22 -18-46-19-37-22)38-27(42) 15-14-21-9-4-3-5-10-21)31 (45)39-24(12-8-16-36-33(3 4)35)29(43)32-40-23-11-6- 7-13-26(23)47-32/h3-7,9-1 1,13,18-20,24-25,28-29,43 H,8,12,14-17H2,1-2H3,(H,3 8,42)(H,39,45)(H,41,44)(H 4,34,35,36)/t24-,25-,28-, 29-/m0/s1; AHZGKBJWEMYHLE-NSIYGSDQSA-N |
CC(C)C(C(=O)NC(CCCNC(=N)N)C(c1nc2ccccc2s 1)O)NC(=O)C(Cc3cscn3)NC(=O)CCc4ccccc4; C C(C)[CH](NC(=O)[CH](Cc1cscn1)NC(=O)CCc2c cccc2)C(=O)N[CH](CCCNC(N)=N)[CH](O)c3sc4 ccccc4n3; C(=O)(CCc1ccccc1)NC(C(=O)NC(C( =O)NC(CCCNC(\N)=N)C(c2sc3c(n2)cccc3)O)C( C)C)Cc4cscn4; [H]/N=C(/N)\NCCC[C@@H]([C@ @H](c1nc2ccccc2s1)O)NC(=O)[C@H](C(C)C)NC (=O)[C@H](Cc3cscn3)NC(=O)CCc4ccccc4; CC( C)[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc2c cccc2)C(=O)N[C@@H](CCCNC(N)=N)[C@H](O)c3 sc4ccccc4n3 |
N-(3-phenylpropanoyl)-3-(1,3-thiazol-4-yl)-L-alanyl-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-hydroxypentan-2-yl]-L-valinamide |
| 30807 |  KD8 CHEMBL1703022 ZINC000008462106 |
1 | C8 H8 N4 O S | InChI=1S/C8H8N4OS/c1-3-4( 2)10-6-5(9-3)7(13)12-8(14 )11-6/h1-2H3,(H2,10,11,12 ,13,14); FMPVXDGAZOSEMT-UHFFFAOYSA-N |
Cc1nc2NC(=S)NC(=O)c2nc1C; Cc1c(nc2c(n1)C (=O)NC(=S)N2)C |
6,7-dimethyl-2-sulfanylidene-1~{H}-pteridin-4-one |
| 30808 |  KD9 CHEMBL2407634 ZINC000008295154 |
6 | C24 H24 N5 O15 P3 | InChI=1S/C24H24N5O15P3/c2 5-21-17-22(27-11-26-21)29 (12-28-17)23-19(31)20(16( 41-23)10-40-46(36,37)44-4 7(38,39)43-45(33,34)35)42 -24(32)15-8-6-14(7-9-15)1 8(30)13-4-2-1-3-5-13/h1-9 ,11-12,16,19-20,23,31H,10 H2,(H,36,37)(H,38,39)(H2, 25,26,27)(H2,33,34,35)/t1 6-,19-,20-,23-/m1/s1; AWJJLYZBWRIBCZ-UGTJMOTHSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O [P](O)(=O)O[P](O)(O)=O)[CH](OC(=O)c4ccc( cc4)C(=O)c5ccccc5)[CH]3O; Nc1ncnc2n(cnc1 2)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O [P](O)(O)=O)[C@@H](OC(=O)c4ccc(cc4)C(=O) c5ccccc5)[C@H]3O; O=C(c1ccccc1)c1ccc(cc1 )C(=O)OC1C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O )OC(n2cnc3c(N)ncnc32)C1O; c1ccc(cc1)C(=O )c2ccc(cc2)C(=O)OC3C(OC(C3O)n4cnc5c4ncnc 5N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O; c1ccc( cc1)C(=O)c2ccc(cc2)C(=O)O[C@@H]3[C@H](O[ C@H]([C@@H]3O)n4cnc5c4ncnc5N)COP(=O)(O)O P(=O)(O)OP(=O)(O)O |
3'-O-(4-benzoylbenzoyl)adenosine 5'-(tetrahydrogen triphosphate) |
| 30809 |  KDA ZINC000005852687 |
11 | C11 H18 O8 | InChI=1S/C11H18O8/c1-2-3- 18-11(10(16)17)4-6(13)8(1 5)9(19-11)7(14)5-12/h2,6- 9,12-15H,1,3-5H2,(H,16,17 )/t6-,7-,8-,9-,11-/m1/s1; LEEKAQBTVJRLOA-UEWQFTGXSA-N |
OC[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1 O)(OCC=C)C(O)=O; O=C(O)C1(OC\C=C)OC(C(O) CO)C(O)C(O)C1; C=CCOC1(CC(C(C(O1)C(CO)O) O)O)C(=O)O; C=CCO[C@@]1(C[C@H]([C@H]([C@ H](O1)[C@@H](CO)O)O)O)C(=O)O; OC[CH](O)[ CH]1O[C](C[CH](O)[CH]1O)(OCC=C)C(O)=O |
prop-2-en-1-yl 3-deoxy-alpha-D-manno-oct-2-ulopyranosidonic acid; (3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID)-2-O-ALLYL; prop-2-en-1-yl 3-deoxy-alpha-D-manno-oct-2-ulosidonic acid; prop-2-en-1-yl 3-deoxy-D-manno-oct-2-ulosidonic acid; prop-2-en-1-yl 3-deoxy-manno-oct-2-ulosidonic acid |
| 30810 |  KDB ZINC000058638928 |
2 | C8 H12 O6 | InChI=1S/C8H12O6/c9-4-5(1 0)6-2-1-3-8(13,14-6)7(11) 12/h1,3,5-6,9-10,13H,2,4H 2,(H,11,12)/t5-,6+,8-/m1/ s1; ITFIFEKDEVIBCW-GKROBHDKSA-N |
C1C=C[C@@](O[C@@H]1[C@@H](CO)O)(C(=O)O)O ; OC[CH](O)[CH]1CC=C[C](O)(O1)C(O)=O; OC 1(C(=O)O)C=CCC(C(CO)O)O1; C1C=CC(OC1C(CO )O)(C(=O)O)O; OC[C@@H](O)[C@@H]1CC=C[C@@ ](O)(O1)C(O)=O |
3,4,5-trideoxy-alpha-D-erythro-oct-3-en-2-ulopyranosonic acid; 3,4-dehydro-3,4,5-trideoxy-alpha-D-manno-oct-2-ulosonic acid; 3,4,5-trideoxy-alpha-D-erythro-oct-3-en-2-ulosonic acid; 3,4,5-trideoxy-D-erythro-oct-3-en-2-ulosonic acid; 3,4,5-trideoxy-erythro-oct-3-en-2-ulosonic acid |
| 30811 |  KDC |
4 | C17 H16 N4 O S2 | InChI=1S/C17H16N4OS2/c1-3 -22-14-6-11(18-7-10(14)2) 8-23-17-20-12-4-5-13-16(1 5(12)21-17)24-9-19-13/h4- 7,9H,3,8H2,1-2H3,(H,20,21 ); HKPVABDPZYJNNW-UHFFFAOYSA-N |
CCOc1cc(ncc1C)CSc1nc2ccc3ncsc3c2[NH]1; C COc1cc(CSc2[nH]c3c4scnc4ccc3n2)ncc1C; CC Oc1cc(ncc1C)CSc2[nH]c3c(n2)ccc4c3scn4 |
7-{[(4-ethoxy-5-methylpyridin-2-yl)methyl]sulfanyl}-8H-imidazo[4,5-g][1,3]benzothiazole |
| 30812 |  KDD ZINC000058639086 |
0 | C8 H12 O6 | InChI=1S/C8H12O6/c9-3-5(1 1)6-1-4(10)2-7(14-6)8(12) 13/h2,4-6,9-11H,1,3H2,(H, 12,13)/t4-,5-,6+/m1/s1; DVEBLXNKVWKMJU-PBXRRBTRSA-N |
OC[CH](O)[CH]1C[CH](O)C=C(O1)C(O)=O; C1C (C=C(OC1C(CO)O)C(=O)O)O; OC[C@@H](O)[C@@ H]1C[C@@H](O)C=C(O1)C(O)=O; C1[C@H](OC(= CC1O)C(=O)O)[C@@H](CO)O |
2,6-anhydro-3,5-dideoxy-D-ribo-oct-2-enonic acid; 5-deoxy-4-epi-2,3-dehydro-alpha-D-manno-oct-2-ulosonic acid |
| 30813 |  KDE ZINC000058650268 |
2 | C11 H18 O8 | InChI=1S/C11H18O8/c1-2-3- 18-11(10(16)17)4-6(13)8(1 5)9(19-11)7(14)5-12/h2,6- 9,12-15H,1,3-5H2,(H,16,17 )/t6-,7+,8-,9-,11-/m1/s1; LEEKAQBTVJRLOA-WNPHYYBUSA-N |
O=C(O)C1(OC\C=C)OC(C(O)CO)C(O)C(O)C1; C= CCOC1(CC(C(C(O1)C(CO)O)O)O)C(=O)O; C=CCO [C@@]1(C[C@H]([C@H]([C@H](O1)[C@H](CO)O) O)O)C(=O)O; OC[CH](O)[CH]1O[C](C[CH](O)[ CH]1O)(OCC=C)C(O)=O; OC[C@H](O)[C@H]1O[C @@](C[C@@H](O)[C@H]1O)(OCC=C)C(O)=O |
prop-2-en-1-yl 3-deoxy-beta-L-gulo-oct-2-ulopyranosidonic acid; ALPHA-7-EPI-(3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID)-2-O-ALLYL; prop-2-en-1-yl 3-deoxy-beta-L-gulo-oct-2-ulosidonic acid; prop-2-en-1-yl 3-deoxy-L-gulo-oct-2-ulosidonic acid; prop-2-en-1-yl 3-deoxy-gulo-oct-2-ulosidonic acid |
| 30814 |  KDF |
3 | C6 H10 O6 | InChI=1S/C6H10O6/c7-2-4-3 (8)1-6(11,12-4)5(9)10/h3- 4,7-8,11H,1-2H2,(H,9,10)/ t3-,4+,6+/m0/s1; RCUMQJPRQWRUNN-MRKVFDINSA-N |
OC[CH]1O[C](O)(C[CH]1O)C(O)=O; OC[C@H]1O [C@](O)(C[C@@H]1O)C(O)=O; O=C(O)C1(O)OC( CO)C(O)C1; C1C(C(OC1(C(=O)O)O)CO)O; C1[C @@H]([C@H](O[C@]1(C(=O)O)O)CO)O |
3-deoxy-alpha-D-erythro-hex-2-ulofuranosonic acid; 2-keto-3-deoxygluconate; 3-deoxy-alpha-D-erythro-hex-2-ulosonic acid; 3-deoxy-D-erythro-hex-2-ulosonic acid; 3-deoxy-erythro-hex-2-ulosonic acid |
| 30815 |  KDG ZINC000001532568 |
26 | C6 H10 O6 | InChI=1S/C6H10O6/c7-2-5(1 0)3(8)1-4(9)6(11)12/h3,5, 7-8,10H,1-2H2,(H,11,12)/t 3-,5+/m0/s1; WPAMZTWLKIDIOP-WVZVXSGGSA-N |
C([C@@H]([C@@H](CO)O)O)C(=O)C(=O)O; OC[C @@H](O)[C@@H](O)CC(=O)C(O)=O; O=C(C(=O)O )CC(O)C(O)CO; OC[CH](O)[CH](O)CC(=O)C(O) =O; C(C(C(CO)O)O)C(=O)C(=O)O |
2-KETO-3-DEOXYGLUCONATE |
| 30816 |  KDH CHEMBL297453 DB12116 ZINC000003870412 |
44 | C22 H18 O11 | InChI=1S/C22H18O11/c23-10 -5-12(24)11-7-18(33-22(31 )9-3-15(27)20(30)16(28)4- 9)21(32-17(11)6-10)8-1-13 (25)19(29)14(26)2-8/h1-6, 18,21,23-30H,7H2/t18-,21- /m1/s1; WMBWREPUVVBILR-WIYYLYMNSA-N |
c1c(cc(c(c1O)O)O)[C@@H]2[C@@H](Cc3c(cc(c c3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O; Oc1cc( O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H ](Oc2c1)c4cc(O)c(O)c(O)c4; c1c(cc(c(c1O) O)O)C2C(Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c (c4)O)O)O; Oc1cc(O)c2C[CH](OC(=O)c3cc(O) c(O)c(O)c3)[CH](Oc2c1)c4cc(O)c(O)c(O)c4; O=C(OC2Cc3c(OC2c1cc(O)c(O)c(O)c1)cc(O)c c3O)c4cc(O)c(O)c(O)c4 |
(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate; (-)-Epigallocatechin-3-gallate; EGCG |
| 30817 |  KDI CHEMBL2177180 ZINC000038431916 |
2 | C20 H28 N6 O4 S | InChI=1S/C20H28N6O4S/c1-2 5-9-11-26(12-10-25)31(28, 29)16-6-4-15(5-7-16)17-14 -23-19(21)18(24-17)20(27) 22-8-3-13-30-2/h4-7,14H,3 ,8-13H2,1-2H3,(H2,21,23)( H,22,27); YVGRIAWEROZMPD-UHFFFAOYSA-N |
CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3cnc(c(n3 )C(=O)NCCCOC)N; COCCCNC(=O)c1nc(cnc1N)c2 ccc(cc2)[S](=O)(=O)N3CCN(C)CC3; O=S(=O)( c2ccc(c1nc(C(=O)NCCCOC)c(nc1)N)cc2)N3CCN (C)CC3 |
3-AMINO-N-(3-METHOXYPROPYL)-6-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}PYRAZINE-2-CARBOXAMIDE |
| 30818 |  KDJ CHEMBL4595084 |
5 | C8 H19 F2 N O24 P6 | InChI=1S/C8H19F2NO24P6/c9 -8(10,36(13,14)15)7(12)11 -1-2(31-37(16,17)18)4(33- 39(22,23)24)6(35-41(28,29 )30)5(34-40(25,26)27)3(1) 32-38(19,20)21/h1-6H,(H,1 1,12)(H2,13,14,15)(H2,16, 17,18)(H2,19,20,21)(H2,22 ,23,24)(H2,25,26,27)(H2,2 8,29,30)/t1-,2-,3+,4+,5-, 6+; XBHZOGSBYRIXJA-QWBQGLJISA-N |
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O )(O)O)OP(=O)(O)O)OP(=O)(O)O)NC(=O)C(F)(F )P(=O)(O)O; O[P](O)(=O)O[C@H]1[C@H](NC(= O)C(F)(F)[P](O)(O)=O)[C@@H](O[P](O)(O)=O )[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[ C@@H]1O[P](O)(O)=O; [C@H]1([C@H](C([C@H] ([C@@H](C1NC(=O)C(F)(F)P(=O)(O)O)OP(=O)( O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP( =O)(O)O; O[P](O)(=O)O[CH]1[CH](NC(=O)C(F )(F)[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O [P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P]( O)(O)=O; N(C(C(P(O)(O)=O)(F)F)=O)C1C(C(C (C(C1OP(O)(O)=O)OP(O)(O)=O)OP(O)(=O)O)OP (O)(=O)O)OP(O)(O)=O |
(1,1-difluoro-2-oxo-2-{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]amino}ethyl)phosphonic acid |
| 30819 |  KDK |
2 | C17 H21 N3 S | InChI=1S/C17H21N3S/c18-17 (19)16-11-14(13-4-2-1-3-5 -13)15(21-16)10-12-6-8-20 -9-7-12/h1-5,11-12,20H,6- 10H2,(H3,18,19); YAVOSGXIZPYJCA-UHFFFAOYSA-N |
NC(=N)c1sc(CC2CCNCC2)c(c1)c3ccccc3; [H]/ N=C(/c1cc(c(s1)CC2CCNCC2)c3ccccc3)\N; c1 ccc(cc1)c2cc(sc2CC3CCNCC3)C(=N)N |
4-phenyl-5-(piperidin-4-ylmethyl)thiophene-2-carboximidamide |
| 30820 |  KDL |
26 | C110 H202 N2 O39 P2 | InChI=1S/C110H202N2O39P2/ c1-7-13-19-25-31-37-38-44 -50-56-62-68-92(123)142-8 2(66-60-54-48-42-35-29-23 -17-11-5)72-94(125)146-10 4-96(112-90(121)71-81(65- 59-53-47-41-34-28-22-16-1 0-4)141-91(122)67-61-55-4 9-43-36-30-24-18-12-6)105 (144-88(102(104)150-152(1 33,134)135)78-140-109(107 (129)130)74-86(98(127)101 (148-109)85(119)76-114)14 7-110(108(131)132)73-83(1 17)97(126)100(149-110)84( 118)75-113)139-77-87-99(1 28)103(145-93(124)70-80(1 16)64-58-52-46-40-33-27-2 1-15-9-3)95(106(143-87)15 1-153(136,137)138)111-89( 120)69-79(115)63-57-51-45 -39-32-26-20-14-8-2/h79-8 8,95-106,113-119,126-128H ,7-78H2,1-6H3,(H,111,120) (H,112,121)(H,129,130)(H, 131,132)(H2,133,134,135)( H2,136,137,138)/t79-,80-, 81-,82-,83-,84-,85-,86-,8 7-,88-,95-,96-,97-,98-,99 -,100-,101-,102-,103-,104 -,105-,106-,109-,110-/m1/ s1; DIXUKJUHGLIZGU-OIPVZEHTSA-N |
CCCCCCCCCCCCCC(=O)O[CH](CCCCCCCCCCC)CC(= O)O[CH]1[CH](NC(=O)C[CH](CCCCCCCCCCC)OC( =O)CCCCCCCCCCC)[CH](OC[CH]2O[CH](O[P](O) (O)=O)[CH](NC(=O)C[CH](O)CCCCCCCCCCC)[CH ](OC(=O)C[CH](O)CCCCCCCCCCC)[CH]2O)O[CH] (CO[C]3(C[CH](O[C]4(C[CH](O)[CH](O)[CH]( O4)[CH](O)CO)C(O)=O)[CH](O)[CH](O3)[CH]( O)CO)C(O)=O)[CH]1O[P](O)(O)=O; CCCCCCCCC CCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(C(OC( C1OP(=O)(O)O)COC2(CC(C(C(O2)C(CO)O)O)OC3 (CC(C(C(O3)C(CO)O)O)O)C(=O)O)C(=O)O)OCC4 C(C(C(C(O4)OP(=O)(O)O)NC(=O)CC(CCCCCCCCC CC)O)OC(=O)CC(CCCCCCCCCCC)O)O)NC(=O)CC(C CCCCCCCCCC)OC(=O)CCCCCCCCCCC; CCCCCCCCCC CCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H] 1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)C O[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO) O)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H] (CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]4[C@H]([ C@@H]([C@H]([C@H](O4)OP(=O)(O)O)NC(=O)C[ C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCC CCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(= O)CCCCCCCCCCC; CCCCCCCCCCCCCC(=O)O[C@H]( CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C [C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@ H](OC[C@H]2O[C@H](O[P](O)(O)=O)[C@H](NC( =O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C @H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@ ]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C @H](O4)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H]( O3)[C@H](O)CO)C(O)=O)[C@H]1O[P](O)(O)=O |
(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-oxidanyl-5-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{R})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]-5-oxidanyl-oxan-4-yl]oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid |
| 30821 |  KDM ZINC000004521632 |
13 | C9 H16 O9 | InChI=1S/C9H16O9/c10-2-4( 12)6(14)7-5(13)3(11)1-9(1 7,18-7)8(15)16/h3-7,10-14 ,17H,1-2H2,(H,15,16)/t3-, 4+,5+,6+,7+,9+/m0/s1; CLRLHXKNIYJWAW-LSRLBZCKSA-N |
C1[C@@H]([C@H]([C@@H](O[C@]1(C(=O)O)O)[C @@H]([C@@H](CO)O)O)O)O; C1C(C(C(OC1(C(=O )O)O)C(C(CO)O)O)O)O; OC[CH](O)[CH](O)[CH ]1O[C](O)(C[CH](O)[CH]1O)C(O)=O; OC[C@@H ](O)[C@@H](O)[C@@H]1O[C@](O)(C[C@H](O)[C @H]1O)C(O)=O |
deamino-alpha-neuraminic acid; alpha-deaminoneuraminic acid; 3-deoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid; sialic acid; (2R,4S,5R,6R)-2,4,5-TRIHYDROXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]OXANE-2-CARBOXYLIC-ACID |
| 30822 |  KDN ZINC000013436054 |
8 | C9 H16 O9 | InChI=1S/C9H16O9/c10-2-4( 12)6(14)7-5(13)3(11)1-9(1 7,18-7)8(15)16/h3-7,10-14 ,17H,1-2H2,(H,15,16)/t3-, 4+,5+,6+,7+,9-/m0/s1; CLRLHXKNIYJWAW-YOQZMRDMSA-N |
C1C(C(C(OC1(C(=O)O)O)C(C(CO)O)O)O)O; C1[ C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)O)[C@@ H]([C@@H](CO)O)O)O)O; OC[CH](O)[CH](O)[C H]1O[C](O)(C[CH](O)[CH]1O)C(O)=O; OC[C@@ H](O)[C@@H](O)[C@@H]1O[C@@](O)(C[C@H](O) [C@H]1O)C(O)=O; O=C(O)C1(O)OC(C(O)C(O)CO )C(O)C(O)C1 |
deamino-beta-neuraminic acid; beta-deaminoneuraminic acid; 3-deoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid; sialic acid |
| 30823 |  KDO DB03548 ZINC000005851513 |
25 | C8 H14 O8 | InChI=1S/C8H14O8/c9-2-4(1 1)6-5(12)3(10)1-8(15,16-6 )7(13)14/h3-6,9-12,15H,1- 2H2,(H,13,14)/t3-,4-,5-,6 -,8-/m1/s1; NNLZBVFSCVTSLA-HXUQBWEZSA-N |
OC[C@@H](O)[C@H]1O[C@](O)(C[C@@H](O)[C@H ]1O)C(O)=O; C1[C@H]([C@H]([C@H](O[C@]1(C (=O)O)O)[C@@H](CO)O)O)O; C1C(C(C(OC1(C(= O)O)O)C(CO)O)O)O; OC[CH](O)[CH]1O[C](O)( C[CH](O)[CH]1O)C(O)=O; O=C(O)C1(O)OC(C(O )CO)C(O)C(O)C1 |
3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid; 3-deoxy-d-manno-oct-2-ulopyranosonic acid; 2-keto-3-deoxy-D-mannooctanoic acid; 3-deoxy-alpha-D-manno-oct-2-ulosonic acid; 3-deoxy-D-manno-oct-2-ulosonic acid; 3-deoxy-manno-oct-2-ulosonic acid |
| 30824 |  KDP |
2 | C6 H11 O9 P | InChI=1S/C6H11O9P/c7-3(1- 4(8)6(10)11)5(9)2-15-16(1 2,13)14/h3,5,7,9H,1-2H2,( H,10,11)(H2,12,13,14)/t3- ,5-/m1/s1; OVPRPPOVAXRCED-NQXXGFSBSA-N |
C([C@H]([C@@H](COP(=O)(O)O)O)O)C(=O)C(=O )O; C(C(C(COP(=O)(O)O)O)O)C(=O)C(=O)O; O =P(O)(O)OCC(O)C(O)CC(=O)C(=O)O; O[C@H](C O[P](O)(O)=O)[C@H](O)CC(=O)C(O)=O; O[CH] (CO[P](O)(O)=O)[CH](O)CC(=O)C(O)=O |
2-KETO-DEOXY-GALACTOSE |
| 30825 |  KDQ CHEMBL4564064 |
1 | C22 H26 Cl N3 O5 S | InChI=1S/C22H26ClN3O5S/c2 3-19-9-8-17(14-27)18(11-1 9)12-24-22(29)20-7-4-10-2 6(20)21(28)13-25-32(30,31 )15-16-5-2-1-3-6-16/h1-3, 5-6,8-9,11,20,25,27H,4,7, 10,12-15H2,(H,24,29)/t20- /m0/s1; ZWZCPMJCUATTCO-FQEVSTJZSA-N |
c1ccc(cc1)CS(=O)(=O)NCC(=O)N2CCCC2C(=O)N Cc3cc(ccc3CO)Cl; OCc1ccc(Cl)cc1CNC(=O)[C @@H]2CCCN2C(=O)CN[S](=O)(=O)Cc3ccccc3; O Cc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)CN[S] (=O)(=O)Cc3ccccc3; c1ccc(cc1)CS(=O)(=O)N CC(=O)N2CCC[C@H]2C(=O)NCc3cc(ccc3CO)Cl |
(2~{S})-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]-1-[2-[(phenylmethyl)sulfonylamino]ethanoyl]pyrrolidine-2-carboxamide |
| 30826 |  KDR ZINC000058638844 |
1 | C11 H18 O7 | InChI=1S/C11H18O7/c1-2-3- 17-11(6-13)4-7(14)9(16)10 (18-11)8(15)5-12/h2,6-10, 12,14-16H,1,3-5H2/t7-,8-, 9-,10-,11-/m1/s1; FRBOGERKQAMFNA-ISUQUUIWSA-N |
C=CCOC1(CC(C(C(O1)C(CO)O)O)O)C=O; C=CCO[ C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O) O)O)C=O; OC[C@@H](O)[C@H]1O[C@@](C[C@@H] (O)[C@H]1O)(OCC=C)C=O; OC[CH](O)[CH]1O[C ](C[CH](O)[CH]1O)(OCC=C)C=O; O=CC1(OC\C= C)OC(C(O)CO)C(O)C(O)C1 |
prop-2-en-1-yl 3-deoxy-alpha-D-manno-octos-2-ulopyranoside; prop-2-en-1-yl 3-deoxy-alpha-D-manno-octos-2-uloside; prop-2-en-1-yl 3-deoxy-D-manno-octos-2-uloside; prop-2-en-1-yl 3-deoxy-manno-octos-2-uloside |
| 30827 |  KDS |
1 | C23 H22 F3 N3 O2 | InChI=1S/C23H22F3N3O2/c24 -23(25,26)31-20-7-5-19(6- 8-20)28-22(30)29-11-9-16( 10-12-29)13-17-14-18-3-1- 2-4-21(18)27-15-17/h1-8,1 4-16H,9-13H2,(H,28,30); QEMFEXNNXOLBRG-UHFFFAOYSA-N |
c4c(ccc(NC(=O)N1CCC(CC1)Cc3cnc2ccccc2c3) c4)OC(F)(F)F; FC(F)(F)Oc1ccc(NC(=O)N2CCC (CC2)Cc3cnc4ccccc4c3)cc1; c1ccc2c(c1)cc( cn2)CC3CCN(CC3)C(=O)Nc4ccc(cc4)OC(F)(F)F |
4-[(quinolin-3-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide |
| 30828 |  KDT CHEMBL5083327 ZINC000584905570 |
4 | C18 H17 Br N4 O4 S | InChI=1S/C18H17BrN4O4S/c1 -22(28(26,27)14-5-3-2-4-6 -14)15-16(20)23(18(25)21- 17(15)24)11-12-7-9-13(19) 10-8-12/h2-10H,11,20H2,1H 3,(H,21,24,25); RDCMEUYEJBCNFG-UHFFFAOYSA-N |
CN(C1=C(N(C(=O)NC1=O)Cc2ccc(cc2)Br)N)S(= O)(=O)c3ccccc3; CN(C1=C(N)N(Cc2ccc(Br)cc 2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3 |
N-(6-AMINO-1-(4-BROMOBENZYL)-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)-N-METHYLBENZENESULFONAMIDE |
| 30829 |  KDU CHEMBL1628691 ZINC000066251405 |
6 | C19 H14 Cl2 N6 O | InChI=1S/C19H14Cl2N6O/c20 -14-7-5-8-15(18(14)21)27- 19(24-25-26-27)23-12-13-6 -1-2-9-16(13)28-17-10-3-4 -11-22-17/h1-11H,12H2,(H, 23,24,26); GMVNBKZQJFRFAR-UHFFFAOYSA-N |
Clc1cccc(n2nnnc2NCc3ccccc3Oc4ccccn4)c1Cl ; Clc1cccc(c1Cl)n1nnnc1NCc1ccccc1Oc1cccc n1; c1ccc(c(c1)CNc2nnnn2c3cccc(c3Cl)Cl)O c4ccccn4 |
(1P)-1-(2,3-dichlorophenyl)-N-({2-[(pyridin-2-yl)oxy]phenyl}methyl)-1H-tetrazol-5-amine |
| 30830 |  KDV CHEMBL4524183 ZINC000000388450 |
2 | C10 H6 N2 | InChI=1S/C10H6N2/c11-6-8- 5-9-3-1-2-4-10(9)12-7-8/h 1-5,7H; QZZYYBQGTSGDPP-UHFFFAOYSA-N |
C(c2cnc1ccccc1c2)#N; N#Cc1cnc2ccccc2c1; c1ccc2c(c1)cc(cn2)C#N |
quinoline-3-carbonitrile |
| 30831 |  KDW CHEMBL4575618 |
2 | C54 H58 N8 O6 | InChI=1S/C54H58N8O6/c1-35 -17-47(29-57-13-15-61-39( 5)63)53(65-31-43-19-41(23 -55)25-59-27-43)21-51(35) 67-33-45-9-7-11-49(37(45) 3)50-12-8-10-46(38(50)4)3 4-68-52-22-54(66-32-44-20 -42(24-56)26-60-28-44)48( 18-36(52)2)30-58-14-16-62 -40(6)64/h7-12,17-22,25-2 8,57-58H,13-16,29-34H2,1- 6H3,(H,61,63)(H,62,64); RNCINFJGGSQEHN-UHFFFAOYSA-N |
Cc1cc(c(cc1OCc2cccc(c2C)c3cccc(c3C)COc4c c(c(cc4C)CNCCNC(=O)C)OCc5cc(cnc5)C#N)OCc 6cc(cnc6)C#N)CNCCNC(=O)C; CC(=O)NCCNCc1c c(C)c(OCc2cccc(c2C)c3cccc(COc4cc(OCc5cnc c(c5)C#N)c(CNCCNC(C)=O)cc4C)c3C)cc1OCc6c ncc(c6)C#N |
~{N}-[2-[[4-[[3-[3-[[4-[(2-acetamidoethylamino)methyl]-5-[(5-cyanopyridin-3-yl)methoxy]-2-methyl-phenoxy]methyl]-2-methyl-phenyl]-2-methyl-phenyl]methoxy]-2-[(5-cyanopyridin-3-yl)methoxy]-5-methyl-phenyl]methylamino]ethyl]ethanamide |
| 30832 |  KDX CHEMBL1592850 ZINC000017198487 |
3 | C11 H9 N3 O2 | InChI=1S/C11H9N3O2/c1-16- 7-4-2-3-6-8(7)9-10(14-6)1 1(15)13-5-12-9/h2-5,14H,1 H3,(H,12,13,15); LQIHYZDCTRTCLG-UHFFFAOYSA-N |
COc1cccc2[nH]c3C(=O)NC=Nc3c12; COc1cccc2 c1c3c([nH]2)C(=O)NC=N3; COc1cccc2[NH]c3c (N=CNC3=O)c21 |
9-methoxy-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one |
| 30833 |  KDY ZINC000011919695 |
2 | C10 H12 N2 | InChI=1S/C10H12N2/c11-6-4 -8-2-1-3-10-9(8)5-7-12-10 /h1-3,5,7,12H,4,6,11H2; XBARKDQKGSJDLG-UHFFFAOYSA-N |
c1cc(c2cc[nH]c2c1)CCN; NCCc1cccc2[nH]ccc 12; C(Cc2c1ccnc1ccc2)N |
2-(1H-indol-4-yl)ethan-1-amine |
| 30834 |  KDZ |
2 | 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-/m0/s1; NCOFNSDHLWCKKT-AWEZNQCLSA-N |
[B-]1(C(Cc2cccc(c2O1)C(=O)O)SCc3ccccc3)( O)O; [B-]1([C@H](Cc2cccc(c2O1)C(=O)O)SCc 3ccccc3)(O)O; OC(=O)c1cccc2C[CH](SCc3ccc cc3)[B-](O)(O)Oc12; OC(=O)c1cccc2C[C@H]( SCc3ccccc3)[B-](O)(O)Oc12 |
(3~{R})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid |
| 30835 |  KE0 ZINC000034325817 |
2 | C9 H11 Cl2 N | InChI=1S/C9H11Cl2N/c10-8- 4-7(2-1-3-12)5-9(11)6-8/h 4-6H,1-3,12H2; AQZQHHAQSFFDCW-UHFFFAOYSA-N |
NCCCc1cc(Cl)cc(Cl)c1; c1c(cc(cc1Cl)Cl)CC CN |
3-[3,5-bis(chloranyl)phenyl]propan-1-amine |
| 30836 |  KE1 |
4 | 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-PCEBWVJKSA-N |
CC1C(NC(=C1SC2CC(NC2)C(=O)N(C)C)C(=O)O)C (C=O)C(C)O; C[C@@H](O)[C@@H](C=O)[C@@H]1 NC(=C(S[C@H]2CN[C@H](C2)C(=O)N(C)C)[C@@H ]1C)C(O)=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]1[C@@H](NC(=C1S[C@@H]2C[C@@H](N C2)C(=O)N(C)C)C(=O)O)[C@H](C=O)[C@@H](C) O; C1(C)C(=C(NC1C(C=O)C(C)O)C(O)=O)SC2CN C(C2)C(N(C)C)=O |
meropenem, bound form; (4R,5S)-3-{[(3R,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid |
| 30837 |  KE2 CHEMBL4475712 |
1 | C19 H20 N2 O4 | InChI=1S/C19H20N2O4/c1-11 -8-13(4-7-17(11)23)10-16- 19(25)20-15(18(24)21-16)9 -12-2-5-14(22)6-3-12/h2-8 ,15-16,22-23H,9-10H2,1H3, (H,20,25)(H,21,24)/t15-,1 6-/m0/s1; YBIHVNADQSTKMY-HOTGVXAUSA-N |
Cc1cc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)N C2=O)ccc1O; Cc1cc(ccc1O)CC2C(=O)NC(C(=O) N2)Cc3ccc(cc3)O; Cc1cc(ccc1O)C[C@H]2C(=O )N[C@H](C(=O)N2)Cc3ccc(cc3)O; Cc1cc(C[CH ]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O)ccc1O |
(3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(3-methyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione |
| 30838 |  KE3 |
3 | C13 H13 Cl2 N5 | InChI=1S/C13H13Cl2N5/c14- 11-5-1-4-10(12(11)15)13-1 7-18-19-20(13)8-9-3-2-6-1 6-7-9/h1-7,13,17-19H,8H2/ t13-/m1/s1; ZCTJPLYNKJNLLY-CYBMUJFWSA-N |
Clc1cccc([CH]2NNNN2Cc3cccnc3)c1Cl; c1cc( c(c(c1)Cl)Cl)C2NNNN2Cc3cccnc3; c1cc(c(c( c1)Cl)Cl)[C@@H]2NNNN2Cc3cccnc3; Clc1cccc ([C@@H]2NNNN2Cc3cccnc3)c1Cl; Clc1cccc(c1 Cl)C1NNNN1Cc1cccnc1 |
3-{[(5R)-5-(2,3-dichlorophenyl)tetrazolidin-1-yl]methyl}pyridine |
| 30839 |  KE4 ZINC000038792054 |
1 | C13 H22 N3 O7 P | InChI=1S/C13H22N3O7P/c1-8 -13(19)11(6-16-10(4-14)2- 3-12(17)18)9(5-15-8)7-23- 24(20,21)22/h5,10,16,19H, 2-4,6-7,14H2,1H3,(H,17,18 )(H2,20,21,22)/t10-/m1/s1; WQZRTAINNZJAQI-SNVBAGLBSA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCC(=O)O)CN )O; Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CN)CCC (O)=O)c1O; Cc1ncc(CO[P](O)(O)=O)c(CN[C@@ H](CN)CCC(O)=O)c1O; O=C(O)CCC(NCc1c(cnc( c1O)C)COP(=O)(O)O)CN |
(4R)-5-AMINO-4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]PENTANOIC ACID |
| 30840 |  KE5 CHEMBL4457675 |
1 | C19 H20 N2 O4 | InChI=1S/C19H20N2O4/c1-11 -8-15(23)7-4-13(11)10-17- 19(25)20-16(18(24)21-17)9 -12-2-5-14(22)6-3-12/h2-8 ,16-17,22-23H,9-10H2,1H3, (H,20,25)(H,21,24)/t16-,1 7-/m0/s1; OLLRPTQZHVLIEA-IRXDYDNUSA-N |
Cc1cc(ccc1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3 ccc(cc3)O)O; Cc1cc(ccc1CC2C(=O)NC(C(=O)N 2)Cc3ccc(cc3)O)O; Cc1cc(O)ccc1C[C@@H]2NC (=O)[C@H](Cc3ccc(O)cc3)NC2=O; Cc1cc(O)cc c1C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O |
(3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(2-methyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione |
| 30841 |  KE6 |
4 | C17 H19 N7 O | InChI=1S/C17H19N7O/c1-11( 2)24-7-6-15(23-24)22-17(2 5)16-14(5-4-12(3)20-16)21 -13-8-18-10-19-9-13/h4-11 ,21H,1-3H3,(H,22,23,25); STOYVUDXBUTBHU-UHFFFAOYSA-N |
CC(C)n1ccc(NC(=O)c2nc(C)ccc2Nc3cncnc3)n1 ; CC(C)n1ccc(NC(=O)c2nc(C)ccc2Nc2cncnc2) n1; Cc1ccc(c(n1)C(=O)Nc2ccn(n2)C(C)C)Nc3 cncnc3 |
6-methyl-N-[1-(propan-2-yl)-1H-pyrazol-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide |
| 30842 |  KE7 CHEMBL4546504 |
1 | C25 H29 Cl F3 N5 O4 | InChI=1S/C25H29ClF3N5O4/c 1-13(25(27,28)29)37-18-11 -14(22(35)34(3)4)5-6-17(1 8)31-23-32-20-19(16(26)12 -30-20)21(33-23)38-15-7-9 -24(2,36)10-8-15/h5-6,11- 13,15,36H,7-10H2,1-4H3,(H 2,30,31,32,33)/t13-,15-,2 4+/m1/s1; IUWWRSQCDUQDEZ-CAQPCFEESA-N |
C[C@H](C(F)(F)F)Oc1cc(ccc1Nc2nc3c(c(c[nH ]3)Cl)c(n2)OC4CCC(CC4)(C)O)C(=O)N(C)C; C [C@@H](Oc1cc(ccc1Nc2nc3[nH]cc(Cl)c3c(O[C @@H]4CC[C@](C)(O)CC4)n2)C(=O)N(C)C)C(F)( F)F; c2(nc(OC1CCC(C)(CC1)O)c3c(n2)ncc3Cl )Nc4c(cc(cc4)C(N(C)C)=O)OC(C(F)(F)F)C; C [CH](Oc1cc(ccc1Nc2nc3[nH]cc(Cl)c3c(O[CH] 4CC[C](C)(O)CC4)n2)C(=O)N(C)C)C(F)(F)F; CC(C(F)(F)F)Oc1cc(ccc1Nc2nc3c(c(c[nH]3)C l)c(n2)OC4CCC(CC4)(C)O)C(=O)N(C)C |
4-({5-chloro-4-[(cis-4-hydroxy-4-methylcyclohexyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)-N,N-dimethyl-3-{[(2R)-1,1,1-trifluoropropan-2-yl]oxy}benzamide |
| 30843 |  KE8 CHEMBL4650285 DB18806 |
1 | C22 H27 N7 O2 S | InChI=1S/C22H27N7O2S/c1-2 2(2)19-15(20(30)29(22)9-8 -28-10-12-31-13-11-28)14- 17(32-19)16-4-6-23-21(25- 16)26-18-5-7-24-27(18)3/h 4-7,14H,8-13H2,1-3H3,(H,2 3,25,26); JNPRPMBJODOFEC-UHFFFAOYSA-N |
Cn1nccc1Nc2nccc(n2)c3sc4c(c3)C(=O)N(CCN5 CCOCC5)C4(C)C; CC1(c2c(cc(s2)c3ccnc(n3)N c4ccnn4C)C(=O)N1CCN5CCOCC5)C |
6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one |
| 30844 |  KE9 CHEMBL3623004 DB15138 ZINC000219669733 |
1 | C25 H25 F3 N2 O2 | InChI=1S/C25H25F3N2O2/c1- 14-10-17-16-6-4-5-7-20(16 )29-23(17)24(30(14)13-25( 2,3)28)22-18(26)11-15(12- 19(22)27)8-9-21(31)32/h4- 9,11-12,14,24,29H,10,13H2 ,1-3H3,(H,31,32)/b9-8+/t1 4-,24-/m1/s1; DFBDRVGWBHBJNR-BBNFHIFMSA-N |
C[C@@H]1Cc2c3ccccc3[nH]c2[C@H](N1CC(C)(C )F)c4c(cc(cc4F)/C=C/C(=O)O)F; C[C@@H]1Cc 2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c4c(F )cc(\C=C\C(O)=O)cc4F; CC1Cc2c3ccccc3[nH] c2C(N1CC(C)(C)F)c4c(cc(cc4F)C=CC(=O)O)F; C[CH]1Cc2c([nH]c3ccccc23)[CH](N1CC(C)(C )F)c4c(F)cc(C=CC(O)=O)cc4F |
(E)-3-(3,5-DIFLUORO-4-((1R,3R)-2-(2-FLUORO-2- METHYLPROPYL)-3-METHYL-2,3,4,9-TETRAHYDRO-1H-PYRIDO(3,4-B)INDOL-1-YL)PHENYL)ACRYLIC ACID |
| 30845 |  KEA |
2 | C9 H13 N6 O7 P | InChI=1S/C9H13N6O7P/c10-5 -1-2-15(9(17)12-5)8-6(13- 14-11)7(16)4(22-8)3-21-23 (18,19)20/h1-2,4,6-8,16H, 3H2,(H2,10,12,17)(H2,18,1 9,20)/t4-,6-,7-,8-/m1/s1; GXKFYGVDGIPSIP-XVFCMESISA-N |
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O) O)N=[N+]=[N-]; NC1=NC(=O)N(C=C1)[CH]2O[C H](CO[P](O)(O)=O)[CH](O)[CH]2N=[N+]=[N-] ; C2(O)C(C(N1C=CC(N)=NC1=O)OC2COP(=O)(O) O)N=[N+]=[N-]; NC1=NC(=O)N(C=C1)[C@@H]2O [C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2N=[N+ ]=[N-]; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C @@H]([C@H](O2)COP(=O)(O)O)O)N=[N+]=[N-] |
2'-azido-2'-deoxycytidine 5'-(dihydrogen phosphate); 2'-azidocytidine monophosphate |
| 30846 |  KEB CHEMBL4449188 |
1 | C20 H22 N2 O4 | InChI=1S/C20H22N2O4/c1-11 -7-14(8-12(2)18(11)24)10- 17-20(26)21-16(19(25)22-1 7)9-13-3-5-15(23)6-4-13/h 3-8,16-17,23-24H,9-10H2,1 -2H3,(H,21,26)(H,22,25)/t 16-,17-/m0/s1; UCEYENNEMBTPOB-IRXDYDNUSA-N |
Cc1cc(cc(c1O)C)C[C@H]2C(=O)N[C@H](C(=O)N 2)Cc3ccc(cc3)O; Cc1cc(C[C@@H]2NC(=O)[C@H ](Cc3ccc(O)cc3)NC2=O)cc(C)c1O; Cc1cc(C[C H]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O)cc(C)c1 O; Cc1cc(cc(c1O)C)CC2C(=O)NC(C(=O)N2)Cc3 ccc(cc3)O |
(3~{S},6~{S})-3-[(3,5-dimethyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione |
| 30847 |  KEC CHEMBL5180335 |
1 | C10 H6 Br Cl N2 | InChI=1S/C10H6BrClN2/c11- 8-3-7-6(1-2-13)5-14-10(7) 4-9(8)12/h3-5,14H,1H2; FDOAIDRNPWUQBB-UHFFFAOYSA-N |
Clc1cc2[nH]cc(CC#N)c2cc1Br; c1c2c(cc(c1B r)Cl)[nH]cc2CC#N |
2-(5-bromanyl-6-chloranyl-1~{H}-indol-3-yl)ethanenitrile |
| 30848 |  KED CHEMBL4553552 ZINC000621485759 |
1 | C10 H10 N O4 P | InChI=1S/C10H10NO4P/c12-1 0-5-7(6-16(13,14)15)8-3-1 -2-4-9(8)11-10/h1-5H,6H2, (H,11,12)(H2,13,14,15); KAIABXRDJQYKQE-UHFFFAOYSA-N |
c1ccc2c(c1)C(=CC(=O)N2)CP(=O)(O)O; O[P]( O)(=O)CC1=CC(=O)Nc2ccccc12; C2(=O)C=C(CP (=O)(O)O)c1ccccc1N2 |
[(2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid |
| 30849 |  KEE CHEMBL3110021 ZINC000095920825 |
4 | C19 H16 N2 O3 | InChI=1S/C19H16N2O3/c22-1 9(21-23)18-16(13-4-2-1-3- 5-13)17(18)14-8-6-12(7-9- 14)15-10-20-11-24-15/h1-1 1,16-18,23H,(H,21,22)/t16 -,17-,18-/m1/s1; PYWCXCBMYMFPTR-KZNAEPCWSA-N |
ONC(=O)[CH]1[CH]([CH]1c2ccc(cc2)c3ocnc3) c4ccccc4; c1ccc(cc1)[C@@H]2[C@H]([C@@H]2 C(=O)NO)c3ccc(cc3)c4cnco4; ONC(=O)[C@@H] 1[C@@H]([C@H]1c2ccc(cc2)c3ocnc3)c4ccccc4 ; O=C(NO)C4C(c1ccccc1)C4c3ccc(c2ocnc2)cc 3; c1ccc(cc1)C2C(C2C(=O)NO)c3ccc(cc3)c4c nco4 |
(1R,2R,3R)-2-[4-(1,3-oxazol-5-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide |
| 30850 |  KEF ZINC000058638845 |
1 | C16 H16 N4 O8 S | InChI=1S/C16H16N4O8S/c1-2 6-19-9(8-3-2-4-27-8)12(21 )18-10-13(22)20-11(15(23) 24)7(5-28-16(17)25)6-29-1 4(10)20/h2-4,6,10-11,14H, 5H2,1H3,(H2,17,25)(H,18,2 1)(H,23,24)/b19-9-/t10-,1 1-,14-/m1/s1; AIEMBSSBMKFDGU-HPUGUEDKSA-N |
O=C2N1C(C(=CSC1C2NC(=O)C(=N\OC)/c3occc3) COC(=O)N)C(=O)O; CON=C(c1ccco1)C(=O)NC2C 3N(C2=O)C(C(=CS3)COC(=O)N)C(=O)O; CON=C( C(=O)N[CH]1[CH]2SC=C(COC(N)=O)[CH](N2C1= O)C(O)=O)c3occc3; CON=C(c1ccco1)C(=O)N[C @H]2[C@@H]3N(C2=O)C(C(=CS3)COC(=O)N)C(=O )O; CO\N=C(C(=O)N[C@H]1[C@H]2SC=C(COC(N) =O)[C@@H](N2C1=O)C(O)=O)\c3occc3 |
CEFUROXIME (OCT-3-ENE FORM); (6R,7R)-3-CARBAMOYLOXYMETHYL-7-[2-(2-FURYL)-2-(METHOXYIMINO)ACETAMIDO]-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-3-ENE-2-CARB OXYLIC ACID; (6R,7R)-3-CARBAMOYLOXYMETHYL-7-[2-(2-FURYL)-2-(METHOXYIMINO)ACETAMIDO] CEPH-3-EM-4-CARBOXYLIC ACID |
| 30851 |  KEG |
13 | O40 P W12 | InChI=1S/HO4P.36O.12W/c1- 5(2,3)4;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;/h5H;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;; WLQKSSFZMDTTCM-UHFFFAOYSA-N |
O=[W]1234O[W]567(=O)O18[P]91O%10%11[W]%1 2%13(=O)(O2)O[W]%102(=O)(O5)O[W]%115(=O) (O%12)O[W]%10%11%12(=O)O99[W](=O)(O%10)( O3)(O%13)O[W]93(=O)(O%11)O[W]8(=O)(O4)(O 6)O[W]46(=O)(O3)O11[W](=O)(O4)(O7)(O2)O[ W]1(=O)(O6)(O5)O%12; O=[W]1234O[W]567(=O )O[W]89(=O)(O1)O[W]%10%11%12(=O)O[W]%13% 14(=O)(O2)O[W]%15%16(=O)(O3)O[W]%17%18(= O)(O5)O[W]%19%20(=O)(O6)O[W]%21(=O)(O8)( O%10)O[W]%22%23(=O)(O%19)O[W]%24(=O)(O%1 5)(O%17)O[W](=O)(O%13)(O%11)(O%22)[O]%12 %14[P]([O]479)([O]%16%18%24)[O]%20%21%23 |
12-TUNGSTOPHOSPHATE |
| 30852 |  KEH CHEMBL4471315 |
1 | C18 H17 I N2 O4 | InChI=1S/C18H17IN2O4/c19- 13-7-11(3-6-16(13)23)9-15 -18(25)20-14(17(24)21-15) 8-10-1-4-12(22)5-2-10/h1- 7,14-15,22-23H,8-9H2,(H,2 0,25)(H,21,24)/t14-,15-/m 0/s1; NQIPTQNZLHTHOS-GJZGRUSLSA-N |
c1cc(ccc1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3c cc(c(c3)I)O)O; c1cc(ccc1CC2C(=O)NC(C(=O) N2)Cc3ccc(c(c3)I)O)O; Oc1ccc(C[CH]2NC(=O )[CH](Cc3ccc(O)c(I)c3)NC2=O)cc1; Oc1ccc( C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(I)c3)NC2= O)cc1 |
(3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(3-iodanyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione |
| 30853 |  KEI |
6 | C24 H35 Cl N2 O2 | InChI=1S/C24H35ClN2O2/c25 -22-5-4-17(3-1-6-26-7-2-8 -28)12-21(22)23(29)27-16- 24-13-18-9-19(14-24)11-20 (10-18)15-24/h4-5,12,18-2 0,26,28H,1-3,6-11,13-16H2 ,(H,27,29)/t18-,19+,20-,2 4-; HSQAARMBHJCUOK-BZNJPFPYSA-N |
OCCCNCCCc1ccc(Cl)c(c1)C(=O)NCC23CC4CC(CC (C4)C2)C3; c1cc(c(cc1CCCNCCCO)C(=O)NCC23 CC4CC(C2)CC(C4)C3)Cl; OCCCNCCCc1cc(c(Cl) cc1)C(=O)NCC12CC3CC(C1)CC(C2)C3 |
N-{[(3s,5s,7s)-adamantan-1-yl]methyl}-2-chloro-5-{3-[(3-hydroxypropyl)amino]propyl}benzamide |
| 30854 |  KEJ CHEMBL2178801 ZINC000095574031 |
2 | C18 H15 Cl N6 O2 | InChI=1S/C18H15ClN6O2/c1- 24-10-14(16(23-24)12-8-11 (19)4-5-15(12)27-2)22-18( 26)13-9-21-25-7-3-6-20-17 (13)25/h3-10H,1-2H3,(H,22 ,26); PBBLZBUJHLNSRL-UHFFFAOYSA-N |
Cn1cc(c(n1)c2cc(ccc2OC)Cl)NC(=O)c3cnn4c3 nccc4; c1(cc(Cl)ccc1OC)c4nn(cc4NC(=O)c3c 2ncccn2nc3)C; COc1ccc(Cl)cc1c2nn(C)cc2NC (=O)c3cnn4cccnc34 |
N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide |
| 30855 |  KEK |
1 | C15 H14 Cl O4 | InChI=1S/C15H15ClO4/c1-10 (6-8-14(18)15(19)20)13(17 )9-7-11-4-2-3-5-12(11)16/ h2-6,8,10H,7,9H2,1H3,(H,1 9,20)/p-1/b8-6+/t10-/m1/s 1; OXPYJYFFTOKNRF-QEHWCHDUSA-M |
CC(C=CC(=O)C(=O)[O-])C(=O)CCc1ccccc1Cl; C[CH](C=CC(=O)C([O-])=O)C(=O)CCc1ccccc1C l; C[C@H](\C=C\C(=O)C([O-])=O)C(=O)CCc1c cccc1Cl; Clc1ccccc1CCC(=O)C(\C=C\C(=O)C( [O-])=O)C; C[C@H](\C=C\C(=O)C(=O)[O-])C( =O)CCc1ccccc1Cl |
(3E,5R)-8-(2-CHLOROPHENYL)-5-METHYL-2,6-DIOXOOCT-3-ENOATE |
| 30856 |  KEL CHEMBL85320 DB08040 ZINC000006020153 |
1 | C14 H18 N2 O5 | InChI=1S/C14H18N2O5/c1-9( 14(19)20)15-13(18)11(8-12 (17)16-21)7-10-5-3-2-4-6- 10/h2-6,9,11,21H,7-8H2,1H 3,(H,15,18)(H,16,17)(H,19 ,20)/t9-,11+/m0/s1; OJCFZTVYDSKXNM-GXSJLCMTSA-N |
C[CH](NC(=O)[CH](CC(=O)NO)Cc1ccccc1)C(O) =O; O=C(O)C(NC(=O)C(Cc1ccccc1)CC(=O)NO)C ; C[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1 )C(O)=O; C[C@@H](C(=O)O)NC(=O)[C@H](Cc1c cccc1)CC(=O)NO; CC(C(=O)O)NC(=O)C(Cc1ccc cc1)CC(=O)NO |
N-[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-alanine |
| 30857 |  KEM |
1 | C19 H25 O6 | InChI=1S/C19H26O6/c1-11(3 -6-16(22)18(24)25)14(20)7 -4-12-13-5-8-17(23)19(13, 2)10-9-15(12)21/h3,6,11-1 3,17,23H,4-5,7-10H2,1-2H3 ,(H,24,25)/p-1/b6-3+/t11- ,12-,13-,17+,19+/m1/s1; PAPYZGVUTPWUFW-WDRCEGBMSA-M |
C[C@H](\C=C\C(=O)C([O-])=O)C(=O)CC[C@@H] 1[C@H]2CC[C@H](O)[C@@]2(C)CCC1=O; C[C@H] (\C=C\C(=O)C(=O)[O-])C(=O)CC[C@@H]1[C@H] 2CC[C@@H]([C@]2(CCC1=O)C)O; C[CH](C=CC(= O)C([O-])=O)C(=O)CC[CH]1[CH]2CC[CH](O)[C ]2(C)CCC1=O; CC(C=CC(=O)C(=O)[O-])C(=O)C CC1C2CCC(C2(CCC1=O)C)O; [O-]C(=O)C(=O)\C =C\C(C(=O)CCC1C(=O)CCC2(C1CCC2O)C)C |
(3E,5R)-8-[(1S,3AR,4R,7AS)-1-HYDROXY-7A-METHYL-5-OXOOCTAHYDRO-1H-INDEN-4-YL]-5-METHYL-2,6-DIOXOOCT-3-ENOATE |
| 30858 |  KEN CHEMBL439723 ZINC000008216125 |
0 | C3 H9 N | InChI=1S/C3H9N/c1-4(2)3/h 1-3H3; GETQZCLCWQTVFV-UHFFFAOYSA-N |
CN(C)C | N,N-dimethylmethanamine |
| 30859 |  KEO |
0 | C12 H26 N4 O4 | InChI=1S/C12H26N4O4/c13-4 -1-2-8(14)6-11(18)16-5-3- 9(17)7-10(15)12(19)20/h8- 10,17H,1-7,13-15H2,(H,16, 18)(H,19,20)/t8-,9-,10-/m 0/s1; PVEXBIJTZBFREJ-GUBZILKMSA-N |
NCCC[CH](N)CC(=O)NCC[CH](O)C[CH](N)C(O)= O; C(CC(CC(=O)NCCC(CC(C(=O)O)N)O)N)CN; N CCC[C@H](N)CC(=O)NCC[C@H](O)C[C@H](N)C(O )=O; C(C[C@@H](CC(=O)NCC[C@@H](C[C@@H](C (=O)O)N)O)N)CN |
e(R)-beta-lysyl-hydroxylysine |
| 30860 |  KEP CHEMBL4777342 |
1 | C18 H13 Cl F2 N6 O2 | InChI=1S/C18H13ClF2N6O2/c 1-26-9-13(24-17(28)12-8-2 3-27-6-2-5-22-16(12)27)15 (25-26)11-7-10(19)3-4-14( 11)29-18(20)21/h2-9,18H,1 H3,(H,24,28); CJXPNZXEEPSZHK-UHFFFAOYSA-N |
Cn1cc(NC(=O)c2cnn3cccnc23)c(n1)c4cc(Cl)c cc4OC(F)F; c1(cc(Cl)ccc1OC(F)F)c4nn(cc4N C(=O)c3c2ncccn2nc3)C; Cn1cc(c(n1)c2cc(cc c2OC(F)F)Cl)NC(=O)c3cnn4c3nccc4 |
N-{3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methyl-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide |
| 30861 |  KEQ CHEMBL4447064 |
2 | C19 H20 N2 O4 | InChI=1S/C19H20N2O4/c1-25 -15-8-4-13(5-9-15)11-17-1 9(24)20-16(18(23)21-17)10 -12-2-6-14(22)7-3-12/h2-9 ,16-17,22H,10-11H2,1H3,(H ,20,24)(H,21,23)/t16-,17- /m0/s1; SXIBGFQFSYRUSU-IRXDYDNUSA-N |
COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3 )NC2=O)cc1; COc1ccc(cc1)CC2C(=O)NC(C(=O) N2)Cc3ccc(cc3)O; COc1ccc(cc1)C[C@H]2C(=O )N[C@H](C(=O)N2)Cc3ccc(cc3)O; COc1ccc(C[ CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O)cc1 |
(3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione |
| 30862 |  KER |
4 | C20 H11 F5 N4 O2 | InChI=1S/C20H11F5N4O2/c21 -12-4-5-15(22)17(10-12)29 -16(6-8-26-29)19-18(30)7- 9-28(27-19)13-2-1-3-14(11 -13)31-20(23,24)25/h1-11H; SXGHQUMVHHJJIH-UHFFFAOYSA-N |
c1cc(cc(c1)OC(F)(F)F)N2C=CC(=O)C(=N2)c3c cnn3c4cc(ccc4F)F; Fc1ccc(F)c(c1)n2nccc2C 3=NN(C=CC3=O)c4cccc(OC(F)(F)F)c4; FC(F)( F)Oc1cccc(c1)N1C=CC(=O)C(=N1)c1ccnn1c1cc (F)ccc1F |
3-[1-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one |
| 30863 |  KES CHEMBL4744172 |
1 | C17 H11 Cl F2 N6 O2 | InChI=1S/C17H11ClF2N6O2/c 18-9-2-3-13(28-17(19)20)1 0(6-9)14-12(8-22-25-14)24 -16(27)11-7-23-26-5-1-4-2 1-15(11)26/h1-8,17H,(H,22 ,25)(H,24,27); KHCFKCPXXJQHMH-UHFFFAOYSA-N |
c1cnc2c(cnn2c1)C(=O)Nc3cn[nH]c3c4cc(ccc4 OC(F)F)Cl; c2nn1cccnc1c2C(=O)Nc3cnnc3c4c c(ccc4OC(F)F)Cl; FC(F)Oc1ccc(Cl)cc1c2[nH ]ncc2NC(=O)c3cnn4cccnc34 |
N-{5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide |
| 30864 |  KET |
5 | C12 H16 N2 O9 P | InChI=1S/C12H15N2O9P/c1-6 -11(17)8(4-14-9(12(18)19) 2-10(15)16)7(3-13-6)5-23- 24(20,21)22/h3-4,9,17H,2, 5H2,1H3,(H,15,16)(H,18,19 )(H2,20,21,22)/p+1/b14-4+ /t9-/m0/s1; OEULMZWKJBFRJF-LPQZUGQSSA-O |
Cc1[nH+]cc(CO[P](O)(O)=O)c(C=N[C@@H](CC( O)=O)C(O)=O)c1O; Cc1c(c(c(c[nH+]1)COP(=O )(O)O)C=NC(CC(=O)O)C(=O)O)O; Cc1[nH+]cc( CO[P](O)(O)=O)c(C=N[CH](CC(O)=O)C(O)=O)c 1O; O=C(O)CC(/N=C/c1c(c[nH+]c(c1O)C)COP( =O)(O)O)C(=O)O |
2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYLENE)-AMINO]-SUCCINIC ACID; PYRIDOXYLIDENE-ASPARTIC ACID-5-MONOPHOSPHATE |
| 30865 |  KEU |
10 | C22 H30 F3 N5 O8 | InChI=1S/C22H30F3N5O8/c23 -22(24,25)21(37,38)13(3-1 -2-12-16(26)29-20(27)30-1 8(12)34)10-4-6-11(7-5-10) 17(33)28-14(19(35)36)8-9- 15(31)32/h4-7,12-14,16,20 ,29,37-38H,1-3,8-9,26-27H 2,(H,28,33)(H,30,34)(H,31 ,32)(H,35,36)/t12?,13-,14 +,16+,20-/m1/s1; KOLDLUFBEMUZIM-YNPGLMGXSA-N |
N[CH]1N[CH](N)[CH](CCC[CH](c2ccc(cc2)C(= O)N[CH](CCC(O)=O)C(O)=O)C(O)(O)C(F)(F)F) C(=O)N1; O=C1NC(N)NC(N)C1CCCC(c2ccc(C(=O )NC(C(=O)O)CCC(=O)O)cc2)C(O)(O)C(F)(F)F; c1cc(ccc1C(CCCC2C(NC(NC2=O)N)N)C(C(F)(F )F)(O)O)C(=O)NC(CCC(=O)O)C(=O)O; c1cc(cc c1[C@@H](CCCC2C(NC(NC2=O)N)N)C(C(F)(F)F) (O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O; N[C@@ H]1N[C@H](N)[C@H](CCC[C@H](c2ccc(cc2)C(= O)N[C@@H](CCC(O)=O)C(O)=O)C(O)(O)C(F)(F) F)C(=O)N1 |
N-{4-[(1R)-4-[(2R,4R,5S)-2,4-DIAMINO-6-OXOHEXAHYDROPYRIMIDIN-5-YL]-1-(2,2,2-TRIFLUORO-1,1-DIHYDROXYETHYL)BUTYL]BENZOYL}-D-GLUTAMIC ACID; 10-CF3C(OH)2-DDACTHF; HYDROLYZED FORM OF 10-TRIFLUOROACETYL-5,10-DIDEAZA-ACYCLIC-5,6,7,8-TETRAHYDROFOLIC ACID |
| 30866 |  KEV CHEMBL4781423 |
2 | C19 H17 Cl N6 O2 | InChI=1S/C19H17ClN6O2/c1- 25-9-11-7-21-8-14(17(11)2 3-25)19(27)22-15-10-26(2) 24-18(15)13-6-12(20)4-5-1 6(13)28-3/h4-10H,1-3H3,(H ,22,27); FCWWZBZYMGWKGY-UHFFFAOYSA-N |
COc1ccc(Cl)cc1c2nn(C)cc2NC(=O)c3cncc4cn( C)nc34; Cn1cc2cncc(c2n1)C(=O)Nc3cn(nc3c4 cc(ccc4OC)Cl)C; c4c(C(=O)Nc2cn(nc2c1cc(c cc1OC)Cl)C)c3nn(cc3cn4)C |
N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]-2-methyl-2H-pyrazolo[4,3-c]pyridine-7-carboxamide |
| 30867 |  KEW CHEMBL4545848 |
1 | C18 H17 Cl N2 O4 | InChI=1S/C18H17ClN2O4/c19 -13-7-11(3-6-16(13)23)9-1 5-18(25)20-14(17(24)21-15 )8-10-1-4-12(22)5-2-10/h1 -7,14-15,22-23H,8-9H2,(H, 20,25)(H,21,24)/t14-,15-/ m0/s1; DPXFBAHRLYLKSZ-GJZGRUSLSA-N |
Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)c(Cl)c3 )NC2=O)cc1; c1cc(ccc1C[C@H]2C(=O)N[C@H]( C(=O)N2)Cc3ccc(c(c3)Cl)O)O; Oc1ccc(C[C@@ H]2NC(=O)[C@H](Cc3ccc(O)c(Cl)c3)NC2=O)cc 1; c1cc(ccc1CC2C(=O)NC(C(=O)N2)Cc3ccc(c( c3)Cl)O)O |
(3~{S},6~{S})-3-[(3-chloranyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione |
| 30868 |  KEX |
2 | C10 H7 Br Cl N5 | InChI=1S/C10H7BrClN5/c11- 7-2-6-5(1-10-14-16-17-15- 10)4-13-9(6)3-8(7)12/h2-4 ,13H,1H2,(H,14,15,16,17); HTQRKTDCAPEPRW-UHFFFAOYSA-N |
c1c2c(cc(c1Br)Cl)[nH]cc2Cc3[nH]nnn3; Clc 1cc2[nH]cc(Cc3[nH]nnn3)c2cc1Br |
5-bromanyl-6-chloranyl-3-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)-1~{H}-indole |
| 30869 |  KEY CHEMBL4788474 |
1 | C18 H15 Cl N6 O2 | InChI=1S/C18H15ClN6O2/c1- 25-9-14(17(24-25)12-5-11( 19)3-4-15(12)27-2)22-18(2 6)13-8-20-6-10-7-21-23-16 (10)13/h3-9H,1-2H3,(H,21, 23)(H,22,26); NBFASNUBTMTAFQ-UHFFFAOYSA-N |
c4(c3nn(cc3NC(=O)c1cncc2c1nnc2)C)cc(Cl)c cc4OC; Cn1cc(c(n1)c2cc(ccc2OC)Cl)NC(=O)c 3cncc4c3[nH]nc4; COc1ccc(Cl)cc1c2nn(C)cc 2NC(=O)c3cncc4cn[nH]c34 |
N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrazolo[4,3-c]pyridine-7-carboxamide |
| 30870 |  KEZ |
1 | C20 H18 N2 O4 | InChI=1S/C20H18N2O4/c1-2- 14-9-13(5-8-18(14)24)11-1 7-20(26)21-16(19(25)22-17 )10-12-3-6-15(23)7-4-12/h 1,3-9,16-17,23-24H,10-11H 2,(H,21,26)(H,22,25)/t16- ,17-/m0/s1; LIUSUWHATTTWPP-IRXDYDNUSA-N |
C#Cc1cc(ccc1O)CC2C(=O)NC(C(=O)N2)Cc3ccc( cc3)O; Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O) c(c3)C#C)NC2=O)cc1; C#Cc1cc(ccc1O)C[C@H] 2C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O; Oc1cc c(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(c3)C#C) NC2=O)cc1 |
3-acetylene dicyclotyrosine |
| 30871 |  KF0 CHEMBL1222883 ZINC000043062611 |
3 | C14 H14 Cl F3 N2 O2 | InChI=1S/C14H14ClF3N2O2/c 1-20-10(5-6-11(20)21)13(2 2)19-7-8-3-2-4-9(12(8)15) 14(16,17)18/h2-4,10H,5-7H 2,1H3,(H,19,22)/t10-/m0/s 1; BJEMSIVBBUBXMZ-JTQLQIEISA-N |
CN1C(CCC1=O)C(=O)NCc2cccc(c2Cl)C(F)(F)F; CN1[CH](CCC1=O)C(=O)NCc2cccc(c2Cl)C(F)( F)F; O=C1CCC(C(=O)NCc2cccc(c2Cl)C(F)(F)F )N1C; CN1[C@@H](CCC1=O)C(=O)NCc2cccc(c2C l)C(F)(F)F |
N-{[2-chloro-3-(trifluoromethyl)phenyl]methyl}-1-methyl-5-oxo-L-prolinamide |
| 30872 |  KF1 CHEMBL4742382 |
2 | C21 H16 N6 O2 | InChI=1S/C21H16N6O2/c1-29 -18-10-14-6-3-2-5-13(14)9 -15(18)19-17(12-23-26-19) 25-21(28)16-11-24-27-8-4- 7-22-20(16)27/h2-12H,1H3, (H,23,26)(H,25,28); LGRPDWKAHUIEOE-UHFFFAOYSA-N |
COc1cc2ccccc2cc1c3[nH]ncc3NC(=O)c4cnn5cc cnc45; COc1cc2ccccc2cc1c3c(cn[nH]3)NC(=O )c4cnn5c4nccc5; c4cccc5cc(c1nncc1NC(=O)c 2c3ncccn3nc2)c(cc45)OC |
N-[5-(3-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide |
| 30873 |  KF2 |
0 | C16 H26 N O3 P | InChI=1S/C16H26NO3P/c1-13 (2)10-15(11-18)12-21(19,2 0)16(17)9-8-14-6-4-3-5-7- 14/h3-7,11,13,15-16H,8-10 ,12,17H2,1-2H3,(H,19,20)/ t15-,16+/m0/s1; BKGUIDRBICTAMS-JKSUJKDBSA-N |
CC(C)C[CH](C[P](O)(=O)[CH](N)CCc1ccccc1) C=O; CC(C)C[C@H](C[P](O)(=O)[C@@H](N)CCc 1ccccc1)C=O; CC(C)CC(CP(=O)(C(CCc1ccccc1 )N)O)C=O; CC(C)C[C@H](CP(=O)([C@H](CCc1c cccc1)N)O)C=O |
[(1~{R})-1-azanyl-3-phenyl-propyl]-[(2~{S})-2-methanoyl-4-methyl-pentyl]phosphinic acid |
| 30874 |  KF3 |
4 | C20 H19 F3 N6 O2 | InChI=1S/C20H19F3N6O2/c1- 19(2,3)18-26-10-15(27-13- 8-24-11-25-9-13)16(29-18) 17(30)28-12-5-4-6-14(7-12 )31-20(21,22)23/h4-11,27H ,1-3H3,(H,28,30); FANWTWSOWRMEEV-UHFFFAOYSA-N |
CC(C)(C)c1ncc(c(n1)C(=O)Nc2cccc(c2)OC(F) (F)F)Nc3cncnc3; CC(C)(C)c1ncc(Nc2cncnc2) c(n1)C(=O)Nc3cccc(OC(F)(F)F)c3; CC(C)(C) c1nc(C(=O)Nc2cccc(OC(F)(F)F)c2)c(cn1)Nc1 cncnc1 |
2-tert-butyl-5-[(pyrimidin-5-yl)amino]-N-[3-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide |
| 30875 |  KF4 CHEMBL4755725 |
1 | C18 H14 N8 O2 | InChI=1S/C18H14N8O2/c1-28 -15-6-13-10(7-20-24-13)5- 11(15)16-14(9-21-25-16)23 -18(27)12-8-22-26-4-2-3-1 9-17(12)26/h2-9H,1H3,(H,2 0,24)(H,21,25)(H,23,27); YENOZGNVRCRNCQ-UHFFFAOYSA-N |
COc1cc2[nH]ncc2cc1c3[nH]ncc3NC(=O)c4cnn5 cccnc45; c21cnnc1cc(c(c2)c3nncc3NC(c4cnn 5c4nccc5)=O)OC; COc1cc2c(cc1c3c(cn[nH]3) NC(=O)c4cnn5c4nccc5)cn[nH]2 |
N-[5-(6-methoxy-1H-indazol-5-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide |
| 30876 |  KF5 ZINC000002043262 |
1 | C10 H13 N5 O | InChI=1S/C10H13N5O/c11-9- 8-10(13-5-12-9)15(6-14-8) 7-3-1-2-4-16-7/h5-7H,1-4H 2,(H2,11,12,13)/t7-/m0/s1; ATNWAGKQIUHFQP-ZETCQYMHSA-N |
c1nc(c2c(n1)n(cn2)C3CCCCO3)N; Nc1ncnc2n( cnc12)[CH]3CCCCO3; c1nc(c2c(n1)n(cn2)[C@ @H]3CCCCO3)N; Nc1ncnc2n(cnc12)[C@@H]3CCC CO3 |
9-[(2~{S})-oxan-2-yl]purin-6-amine |
| 30877 |  KF6 |
1 | C13 H10 Br Cl N2 | InChI=1S/C13H10BrClN2/c14 -11-5-10-8(4-9-2-1-3-16-9 )7-17-13(10)6-12(11)15/h1 -3,5-7,16-17H,4H2; NESKXGVJCCDGGL-UHFFFAOYSA-N |
Clc1cc2[nH]cc(Cc3[nH]ccc3)c2cc1Br; c1cc( [nH]c1)Cc2c[nH]c3c2cc(c(c3)Cl)Br |
5-bromanyl-6-chloranyl-3-(1~{H}-pyrrol-2-ylmethyl)-1~{H}-indole |
| 30878 |  KF7 CHEMBL4100337 |
1 | C21 H20 N3 O3 P S | InChI=1S/C21H20N3O3PS/c1- 14-7-9-16(10-8-14)18-12-1 7-20(22-13-23-21(17)29-18 )24-19(28(25,26)27)11-15- 5-3-2-4-6-15/h2-10,12-13, 19H,11H2,1H3,(H,22,23,24) (H2,25,26,27)/t19-/m0/s1; UYKRLVOVLULTHW-IBGZPJMESA-N |
Cc1ccc(cc1)c2cc3c(ncnc3s2)NC(Cc4ccccc4)P (=O)(O)O; Cc1ccc(cc1)c2sc3ncnc(N[CH](Cc4 ccccc4)[P](O)(O)=O)c3c2; OP(C(Nc3c2cc(c1 ccc(C)cc1)sc2ncn3)Cc4ccccc4)(=O)O; Cc1cc c(cc1)c2cc3c(ncnc3s2)N[C@H](Cc4ccccc4)P( =O)(O)O; Cc1ccc(cc1)c2sc3ncnc(N[C@H](Cc4 ccccc4)[P](O)(O)=O)c3c2 |
[(1S)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid |
| 30879 |  KF8 ZINC000019263731 |
6 | C12 H16 N2 O | InChI=1S/C12H16N2O/c15-12 (10-5-2-1-3-6-10)14-11-7- 4-8-13-9-11/h1-3,5-6,11,1 3H,4,7-9H2,(H,14,15)/t11- /m0/s1; ZFLKDMGBVZHBAC-NSHDSACASA-N |
c1ccc(cc1)C(=O)N[C@H]2CCCNC2; O=C(NC1CCC NC1)c1ccccc1; c1ccc(cc1)C(=O)NC2CCCNC2; O=C(N[CH]1CCCNC1)c2ccccc2; O=C(N[C@H]1CC CNC1)c2ccccc2 |
N-[(3S)-piperidin-3-yl]benzamide |
| 30880 |  KF9 |
4 | C21 H11 F2 N5 O3 | InChI=1S/C21H11F2N5O3/c22 -21(23)30-18-6-2-5-16(20( 18)31-21)27-10-8-17(29)19 (26-27)15-7-9-25-28(15)14 -4-1-3-13(11-14)12-24/h1- 11H; KRTQYDGONIWUTF-UHFFFAOYSA-N |
FC1(F)Oc2cccc(N3C=CC(=O)C(=N3)c4ccnn4c5c ccc(c5)C#N)c2O1; c1cc(cc(c1)n2c(ccn2)C3= NN(C=CC3=O)c4cccc5c4OC(O5)(F)F)C#N; N#Cc 1cc(ccc1)n1nccc1C1=NN(C=CC1=O)c1cccc2OC( F)(F)Oc12 |
3-{5-[1-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-4-oxo-1,4-dihydropyridazin-3-yl]-1H-pyrazol-1-yl}benzonitrile |
| 30881 |  KFA CHEMBL4090167 |
1 | C21 H20 N3 O3 P S | InChI=1S/C21H20N3O3PS/c1- 14-7-9-16(10-8-14)18-12-1 7-20(22-13-23-21(17)29-18 )24-19(28(25,26)27)11-15- 5-3-2-4-6-15/h2-10,12-13, 19H,11H2,1H3,(H,22,23,24) (H2,25,26,27)/t19-/m1/s1; UYKRLVOVLULTHW-LJQANCHMSA-N |
Cc1ccc(cc1)c2cc3c(ncnc3s2)NC(Cc4ccccc4)P (=O)(O)O; Cc1ccc(cc1)c2sc3ncnc(N[CH](Cc4 ccccc4)[P](O)(O)=O)c3c2; Cc1ccc(cc1)c2cc 3c(ncnc3s2)N[C@@H](Cc4ccccc4)P(=O)(O)O; c31c(ncnc1sc(c2ccc(C)cc2)c3)NC(Cc4ccccc4 )P(O)(O)=O; Cc1ccc(cc1)c2sc3ncnc(N[C@@H] (Cc4ccccc4)[P](O)(O)=O)c3c2 |
[(1R)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid |
| 30882 |  KFB CHEMBL284116 ZINC000001532654 |
1 | C5 H11 N O2 | InChI=1S/C5H11NO2/c6-4-2- 1-3-5(7)8/h1-4,6H2,(H,7,8 ); JJMDCOVWQOJGCB-UHFFFAOYSA-N |
NCCCCC(O)=O; C(CCN)CC(=O)O | 5-Aminovaleric Acid; 5-aminopentanoic acid |
| 30883 |  KFC CHEMBL5170778 |
4 | C22 H23 N3 O | InChI=1S/C22H23N3O/c1-15- 11-12-19-18(13-15)20(23-1 6-7-3-2-4-8-16)14-21(25-1 9)22(26)24-17-9-5-6-10-17 /h2-4,7-8,11-14,17H,5-6,9 -10H2,1H3,(H,23,25)(H,24, 26); YSFGQDYFFHGWOC-UHFFFAOYSA-N |
Cc1ccc2c(c1)c(cc(n2)C(=O)NC3CCCC3)Nc4ccc cc4; Cc1ccc2nc(cc(Nc3ccccc3)c2c1)C(=O)NC 4CCCC4 |
~{N}-cyclopentyl-6-methyl-4-phenylazanyl-quinoline-2-carboxamide |
| 30884 |  KFD |
4 | C29 H29 N7 O3 | InChI=1S/C29H29N7O3/c37-2 8(22-6-4-5-21(32-22)20-15 -19-7-8-30-27(19)31-18-20 )33-23-16-24-26(17-25(23) 35-9-2-1-3-10-35)39-29(34 -24)36-11-13-38-14-12-36/ h4-8,15-18H,1-3,9-14H2,(H ,30,31)(H,33,37); WDJXZWXJDHUFQZ-UHFFFAOYSA-N |
c1cc(nc(c1)C(=O)Nc2cc3c(cc2N4CCCCC4)oc(n 3)N5CCOCC5)c6cc7cc[nH]c7nc6; O=C(Nc1cc2n c(oc2cc1N3CCCCC3)N4CCOCC4)c5cccc(n5)c6cn c7[nH]ccc7c6; C1CCCCN1c4cc3oc(N2CCOCC2)n c3cc4NC(=O)c5nc(ccc5)c7cc6ccnc6nc7 |
N-[2-(morpholin-4-yl)-6-(piperidin-1-yl)-1,3-benzoxazol-5-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxamide |
| 30885 |  KFE |
1 | C22 H38 N2 O5 | InChI=1S/C22H38N2O5/c25-1 2-17-19(26)20(27)18(24-17 )21(28)23-4-2-1-3-5-29-13 -22-9-14-6-15(10-22)8-16( 7-14)11-22/h14-20,24-27H, 1-13H2,(H,23,28)/t14-,15+ ,16-,17-,18+,19+,20-,22-/ m1/s1; FWDXUUZGNWBLMB-HHSJJDFHSA-N |
C1C2CC3CC1CC(C2)(C3)COCCCCCNC(=O)[C@@H]4 [C@H]([C@H]([C@H](N4)CO)O)O; C1C2CC3CC1C C(C2)(C3)COCCCCCNC(=O)C4C(C(C(N4)CO)O)O; OC[CH]1N[CH]([CH](O)[CH]1O)C(=O)NCCCCCO CC23CC4CC(CC(C4)C2)C3; OC[C@H]1N[C@@H]([ C@@H](O)[C@H]1O)C(=O)NCCCCCOCC23CC4CC(CC (C4)C2)C3 |
(2~{S},3~{R},4~{S},5~{R})-~{N}-[5-(1-adamantylmethoxy)pentyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidine-2-carboxamide |
| 30886 |  KFF CHEMBL5591537 |
2 | C15 H24 N6 O9 P2 | InChI=1S/C15H24N6O9P2/c16 -15-18-13-12(14(23)19-15) 17-8-21(13)9-5-10(7-30-2- 4-32(27,28)29)20(6-9)11(2 2)1-3-31(24,25)26/h8-10H, 1-7H2,(H2,24,25,26)(H2,27 ,28,29)(H3,16,18,19,23)/t 9-,10-/m0/s1; APDUDHYPFAMPGN-UWVGGRQHSA-N |
c1nc2c(n1C3CC(N(C3)C(=O)CCP(=O)(O)O)COCC P(=O)(O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(=O )N1)[CH]3C[CH](COCC[P](O)(O)=O)N(C3)C(=O )CC[P](O)(O)=O; NC1=Nc2n(cnc2C(=O)N1)[C@ H]3C[C@@H](COCC[P](O)(O)=O)N(C3)C(=O)CC[ P](O)(O)=O; c1nc2c(n1[C@H]3C[C@H](N(C3)C (=O)CCP(=O)(O)O)COCCP(=O)(O)O)N=C(NC2=O) N; O=C(CCP(=O)(O)O)N1CC(CC1COCCP(=O)(O)O )n1cnc2c1N=C(N)NC2=O |
(3-{(2S,4S)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2-phosphonoethoxy)methyl]pyrrolidin-1-yl}-3-oxopropyl)phosphonic acid |
| 30887 |  KFG ZINC000003957811 |
1 | C2 H7 O4 P | InChI=1S/C2H7O4P/c1-5-7(3 ,4)6-2/h1-2H3,(H,3,4); KKUKTXOBAWVSHC-UHFFFAOYSA-N |
COP(=O)(O)OC; CO[P](O)(=O)OC | dimethyl hydrogen phosphate |
| 30888 |  KFH CHEMBL2333412 |
2 | C6 H3 F4 N O2 S | InChI=1S/C6H3F4NO2S/c7-2- 1-3(8)5(10)6(4(2)9)14(11, 12)13/h1H,(H2,11,12,13); MYYBXTFMTDFNCM-UHFFFAOYSA-N |
c1c(c(c(c(c1F)F)S(=O)(=O)N)F)F; N[S](=O) (=O)c1c(F)c(F)cc(F)c1F |
2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide |
| 30889 |  KFI |
4 | C21 H17 Cl N6 O | InChI=1S/C21H17ClN6O/c22- 17-10-14(11-18(25-17)23-1 5-6-7-15)21(29)24-16-8-9- 28-19(12-16)26-20(27-28)1 3-4-2-1-3-5-13/h1-5,8-12, 15H,6-7H2,(H,23,25)(H,24, 29); VDZMLBAIUXWXLA-UHFFFAOYSA-N |
c1ccc(cc1)c2nc3cc(ccn3n2)NC(=O)c4cc(nc(c 4)Cl)NC5CC5; Clc1cc(cc(NC2CC2)n1)C(=O)Nc 3ccn4nc(nc4c3)c5ccccc5; Clc1nc(NC2CC2)cc (c1)C(=O)Nc1ccn2nc(nc2c1)c1ccccc1 |
2-chloro-6-(cyclopropylamino)-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide |
| 30890 |  KFJ |
1 | C10 H12 N2 O5 | InChI=1S/C10H12N2O5/c11-9 (10(14)15)8(13)5-6-1-3-7( 4-2-6)12(16)17/h1-4,8-9,1 3H,5,11H2,(H,14,15)/t8-,9 +/m1/s1; HUGPLGZGZBFEOQ-BDAKNGLRSA-N |
c1cc(ccc1C[C@H]([C@@H](C(=O)O)N)O)[N+](= O)[O-]; N[C@@H]([C@H](O)Cc1ccc(cc1)[N+]( [O-])=O)C(O)=O; C(N)(C(O)=O)C(Cc1ccc(cc1 )[N+]([O-])=O)O; c1cc(ccc1CC(C(C(=O)O)N) O)[N+](=O)[O-]; N[CH]([CH](O)Cc1ccc(cc1) [N+]([O-])=O)C(O)=O |
4-(4-nitrophenyl)-L-threonine |
| 30891 |  KFK CHEMBL4445137 |
5 | C25 H29 F2 N5 O | InChI=1S/C25H29F2N5O/c1-1 5-18(16(2)31(5)28-15)11-1 2-33-25-19(8-9-21(26)24(2 5)27)17-7-10-23-20(13-17) 22(14-30(3)4)29-32(23)6/h 7-10,13H,11-12,14H2,1-6H3; SOXNKJCQBRQUMS-UHFFFAOYSA-N |
Cc1c(c(n(n1)C)C)CCOc2c(ccc(c2F)F)c3ccc4c (c3)c(nn4C)CN(C)C; CN(C)Cc1nn(C)c2ccc(cc 12)c3ccc(F)c(F)c3OCCc4c(C)nn(C)c4C; Fc1c (F)c(c(cc1)c3ccc2c(c(nn2C)CN(C)C)c3)OCCc 4c(C)nn(C)c4C |
1-[5-[3,4-bis(fluoranyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine |
| 30892 |  KFL |
8 | C20 H36 N4 O3 S | InChI=1S/C20H36N4O3S/c1-1 9(2)10-13(11-20(3,4)24(19 )27)21-16(25)9-7-5-6-8-15 -17-14(12-28-15)22-18(26) 23-17/h13-15,17,27H,5-12H 2,1-4H3,(H,21,25)(H2,22,2 3,26)/t14-,15-,17-/m0/s1; PUXBASNOQZMIKI-ZOBUZTSGSA-N |
CC1(CC(CC(N1O)(C)C)NC(=O)CCCCC[C@H]2[C@@ H]3[C@H](CS2)NC(=O)N3)C; CC1(C)CC(CC(C)( C)N1O)NC(=O)CCCCC[CH]2SC[CH]3NC(=O)N[CH] 23; CC1(C)CC(CC(C)(C)N1O)NC(=O)CCCCC[C@@ H]2SC[C@@H]3NC(=O)N[C@H]23; CC1(CC(CC(N1 O)(C)C)NC(=O)CCCCCC2C3C(CS2)NC(=O)N3)C |
6-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)hexanamide |
| 30893 |  KFM |
6 | C37 H31 N3 O9 S3 | InChI=1S/C37H31N3O9S3/c41 -50(42,43)34-19-13-31(14- 20-34)38-28-7-1-25(2-8-28 )37(26-3-9-29(10-4-26)39- 32-15-21-35(22-16-32)51(4 4,45)46)27-5-11-30(12-6-2 7)40-33-17-23-36(24-18-33 )52(47,48)49/h1-24,37-40H ,(H,41,42,43)(H,44,45,46) (H,47,48,49); NVYJWIVNEJEGMM-UHFFFAOYSA-N |
c1cc(ccc1C(c2ccc(cc2)Nc3ccc(cc3)S(=O)(=O )O)c4ccc(cc4)Nc5ccc(cc5)S(=O)(=O)O)Nc6cc c(cc6)S(=O)(=O)O; O[S](=O)(=O)c1ccc(Nc2c cc(cc2)C(c3ccc(Nc4ccc(cc4)[S](O)(=O)=O)c c3)c5ccc(Nc6ccc(cc6)[S](O)(=O)=O)cc5)cc1 ; OS(=O)(=O)c1ccc(Nc2ccc(cc2)C(c2ccc(Nc3 ccc(cc3)S(=O)(=O)O)cc2)c2ccc(Nc3ccc(cc3) S(=O)(=O)O)cc2)cc1 |
4,4',4''-[methanetriyltris(4,1-phenyleneazanediyl)]tri(benzene-1-sulfonic acid) |
| 30894 |  KFN ZINC000044167182 |
8 | C9 H14 O8 | InChI=1S/C9H14O8/c10-2-4( 12)7(14)8-6(13)3(11)1-5(1 7-8)9(15)16/h1,3-4,6-8,10 -14H,2H2,(H,15,16)/t3-,4+ ,6+,7+,8+/m0/s1; IZHMZNLAOQHCDZ-LRGKAINGSA-N |
C1=C(OC(C(C1O)O)C(C(CO)O)O)C(=O)O; OC[C@ @H](O)[C@@H](O)[C@@H]1OC(=C[C@H](O)[C@H] 1O)C(O)=O; C1=C(O[C@H]([C@@H]([C@H]1O)O) [C@@H]([C@@H](CO)O)O)C(=O)O; OC[CH](O)[C H](O)[CH]1OC(=C[CH](O)[CH]1O)C(O)=O |
2,6-anhydro-3-deoxy-D-glycero-D-galacto-non-2-enonic acid; (4S,5R,6R)-4,5-DIHYDROXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]-5,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID |
| 30895 |  KFO |
4 | C20 H12 F4 N4 O2 | InChI=1S/C20H12F4N4O2/c21 -13-3-1-5-15(11-13)28-17( 7-9-25-28)19-18(29)8-10-2 7(26-19)14-4-2-6-16(12-14 )30-20(22,23)24/h1-12H; NKVOVXCTBXCROL-UHFFFAOYSA-N |
c1cc(cc(c1)F)n2c(ccn2)C3=NN(C=CC3=O)c4cc cc(c4)OC(F)(F)F; FC(F)(F)Oc1cccc(c1)N1C= CC(=O)C(=N1)c1ccnn1c1cc(F)ccc1; Fc1cccc( c1)n2nccc2C3=NN(C=CC3=O)c4cccc(OC(F)(F)F )c4 |
3-[1-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one |
| 30896 |  KFP ZINC000096095489 |
0 | C13 H19 N7 O3 | InChI=1S/C13H19N7O3/c14-8 (12(22)23)3-1-2-4-16-5-7- 6-17-10-9(18-7)11(21)20-1 3(15)19-10/h6,8,16H,1-5,1 4H2,(H,22,23)(H3,15,17,19 ,20,21)/t8-/m1/s1; VSWOPALBOJUOOW-MRVPVSSYSA-N |
c1c(nc2c(n1)N=C(NC2=O)N)CNCCCCC(C(=O)O)N ; N[CH](CCCCNCc1cnc2N=C(N)NC(=O)c2n1)C(O )=O; c1c(nc2c(n1)N=C(NC2=O)N)CNCCCC[C@H] (C(=O)O)N; N[C@H](CCCCNCc1cnc2N=C(N)NC(= O)c2n1)C(O)=O; O=C(O)C(N)CCCCNCc2nc1c(N= C(N)NC1=O)nc2 |
N~6~-[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]-D-lysine |
| 30897 |  KFQ CHEMBL1541468 ZINC000100434814 |
2 | C9 H6 N4 O S | InChI=1S/C9H6N4OS/c14-8-7 -11-12-9(15)13(7)6-4-2-1- 3-5(6)10-8/h1-4H,(H,10,14 )(H,12,15); WDUVQRMZWGBWJS-UHFFFAOYSA-N |
c1ccc-2c(c1)NC(=O)c3n2c(nn3)S; Sc1nnc2n1 c3ccccc3NC2=O; O=C3Nc1c(cccc1)n2c3nnc2S |
1-sulfanyl[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one |
| 30898 |  KFR CHEMBL5191661 |
2 | C28 H36 N4 O7 | InChI=1S/C28H36N4O7/c1-16 (2)12-23(31-27(36)25(34)2 1(29)15-39-19-10-8-18(33) 9-11-19)26(35)32-24(28(37 )38-3)13-17-14-30-22-7-5- 4-6-20(17)22/h4-11,14,16, 21,23-25,30,33-34H,12-13, 15,29H2,1-3H3,(H,31,36)(H ,32,35)/t21-,23+,24+,25+/ m1/s1; WXYVFLSKRTUFAE-VZVHPENPSA-N |
CC(C)CC(C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O C)NC(=O)C(C(COc3ccc(cc3)O)N)O; CC(C)C[C@ @H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O) OC)NC(=O)[C@H]([C@@H](COc3ccc(cc3)O)N)O; COC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[CH ](CC(C)C)NC(=O)[CH](O)[CH](N)COc3ccc(O)c c3; COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O )[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)COc 3ccc(O)cc3 |
methyl (2S)-2-[[(2S)-2-[[(2S,3R)-3-azanyl-2-oxidanyl-4-(4-oxidanylphenoxy)butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoate; (2S-3R)-3-Amino-2-Hydroxybutyryl derivative |
| 30899 |  KFS CHEMBL4634926 |
3 | C16 H13 N O3 | InChI=1S/C16H13NO3/c1-11- 8-15(7-4-13(11)10-17)20-1 4-5-2-12(3-6-14)9-16(18)1 9/h2-8H,9H2,1H3,(H,18,19); VDBBDYPELPDNGF-UHFFFAOYSA-N |
Cc1cc(Oc2ccc(CC(O)=O)cc2)ccc1C#N; c2c(Oc 1cc(c(cc1)C#N)C)ccc(CC(O)=O)c2; Cc1cc(cc c1C#N)Oc2ccc(cc2)CC(=O)O |
[4-(4-cyano-3-methylphenoxy)phenyl]acetic acid |
| 30900 |  KFT |
1 | C11 H22 N2 O4 | InChI=1S/C11H22N2O4/c1-2- 3-4-5-12-11(17)8-10(16)9( 15)7(6-14)13-8/h7-10,13-1 6H,2-6H2,1H3,(H,12,17)/t7 -,8+,9+,10-/m1/s1; QKDMGVVHKYSWEM-XFWSIPNHSA-N |
CCCCCNC(=O)[C@@H]1[C@H]([C@H]([C@H](N1)C O)O)O; CCCCCNC(=O)[CH]1N[CH](CO)[CH](O)[ CH]1O; CCCCCNC(=O)[C@H]1N[C@H](CO)[C@H]( O)[C@@H]1O; CCCCCNC(=O)C1C(C(C(N1)CO)O)O |
(2~{S},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)-~{N}-pentyl-pyrrolidine-2-carboxamide |
| 30901 |  KFU |
2 | C18 H13 Cl N2 O2 | InChI=1S/C18H13ClN2O2/c19 -12-5-6-17-14(7-12)15(10- 23-17)18(22)21-16-9-20-8- 11-3-1-2-4-13(11)16/h1-9, 15H,10H2,(H,21,22)/t15-/m 1/s1; VNWMUCGFGSYBMK-OAHLLOKOSA-N |
c1ccc2c(c1)cncc2NC(=O)C3COc4c3cc(cc4)Cl; Clc1ccc2OC[C@@H](C(=O)Nc3cncc4ccccc34)c 2c1; Clc1cc2c(cc1)OCC2C(=O)Nc1cncc2ccccc 21; c1ccc2c(c1)cncc2NC(=O)[C@@H]3COc4c3c c(cc4)Cl; Clc1ccc2OC[CH](C(=O)Nc3cncc4cc ccc34)c2c1 |
(3S)-5-chloro-N-(isoquinolin-4-yl)-2,3-dihydro-1-benzofuran-3-carboxamide |
| 30902 |  KFV |
15 | C24 H38 N8 O19 P3 S | InChI=1S/C24H38N8O19P3S/c 1-12(32(38)39)23(37)55-7- 6-26-14(33)4-5-27-21(36)1 8(35)24(2,3)9-48-54(45,46 )51-53(43,44)47-8-13-17(5 0-52(40,41)42)16(34)22(49 -13)31-11-30-15-19(25)28- 10-29-20(15)31/h10-11,13, 16-18,22,34-35H,4-9H2,1-3 H3,(H8-,25,26,27,28,29,33 ,36,37,38,39,40,41,42,43, 44,45,46)/q-1/t13-,16-,17 -,18+,22-/m1/s1; BLWVPDVKNPMTPY-ZSJPKINUSA-N |
CC(C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)C O[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH]( O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)=[N +]([O-])[O-]; n1cnc2c(c1N)ncn2C3C(O)C(C( O3)COP(OP(OCC(C(C(=O)NCCC(=O)NCCSC(\C(=[ N+](\[O-])[O-])C)=O)O)(C)C)(=O)O)(O)=O)O P(O)(O)=O; CC(=[N+]([O-])[O-])C(=O)SCCNC (=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O) OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O )O; CC(=[N+]([O-])[O-])C(=O)SCCNC(=O)CCN C(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC [C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncn c3N)O)OP(=O)(O)O)O; CC(C(=O)SCCNC(=O)CCN C(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)( =O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O) (O)=O)n2cnc3c(N)ncnc23)=[N+]([O-])[O-] |
[1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-1-oxidanylidene-propan-2-ylidene]-bis(oxidanidyl)azanium |
| 30903 |  KFW CHEMBL2011619 ZINC000001562143 |
1 | C6 H13 N O2 | InChI=1S/C6H13NO2/c8-4-5- 6(9)2-1-3-7-5/h5-9H,1-4H2 /t5-,6+/m0/s1; WRLZCUCTSFUOQY-NTSWFWBYSA-N |
OC[C@@H]1NCCC[C@H]1O; C1C[C@H]([C@@H](NC 1)CO)O; OC[CH]1NCCC[CH]1O; C1CC(C(NC1)CO )O |
(2~{S},3~{R})-2-(hydroxymethyl)piperidin-3-ol |
| 30904 |  KFX |
4 | C17 H18 N8 | InChI=1S/C17H18N8/c1-11-9 -18-12(2)16-20-14(22-25(1 1)16)10-19-17-21-15(23-24 (17)3)13-7-5-4-6-8-13/h4- 9H,10H2,1-3H3,(H,19,21,23 ); YMGBFIKWDMVLQQ-UHFFFAOYSA-N |
Cn1nc(nc1NCc1nc2c(C)ncc(C)n2n1)c1ccccc1; Cc1cnc(c2n1nc(n2)CNc3nc(nn3C)c4ccccc4)C ; Cn1nc(nc1NCc2nn3c(C)cnc(C)c3n2)c4ccccc 4 |
N-{[(4R)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl}-1-methyl-3-phenyl-1H-1,2,4-triazol-5-amine |
| 30905 |  KFY CHEMBL350813 ZINC000013839107 |
3 | C19 H23 N5 O3 | InChI=1S/C19H23N5O3/c1-5- 6-7-24-15(23-16-18(20)21- 11-22-19(16)24)10-12-8-13 (25-2)17(27-4)14(9-12)26- 3/h5-6,8-9,11H,7,10H2,1-4 H3,(H2,20,21,22)/b6-5+; ZAFMHPQRCYVTLV-AATRIKPKSA-N |
c12ncnc(c1nc(n2C\C=C\C)Cc3cc(OC)c(OC)c(c 3)OC)N; C/C=C/Cn1c(nc2c1ncnc2N)Cc3cc(c(c (c3)OC)OC)OC; COc1cc(Cc2nc3c(N)ncnc3n2CC =CC)cc(OC)c1OC; COc1cc(Cc2nc3c(N)ncnc3n2 C/C=C/C)cc(OC)c1OC; CC=CCn1c(nc2c1ncnc2N )Cc3cc(c(c(c3)OC)OC)OC |
9-[(2E)-but-2-en-1-yl]-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine |
| 30906 |  KFZ CHEMBL2177861 ZINC000095579616 |
1 | C14 H12 Cl2 N4 O S | InChI=1S/C14H12Cl2N4OS/c1 -2-10-6-12(21)20-13(17-10 )18-14(19-20)22-7-8-5-9(1 5)3-4-11(8)16/h3-6,21H,2, 7H2,1H3; HVAYQTZQQDSNCH-UHFFFAOYSA-N |
CCc1cc(n2c(n1)nc(n2)SCc3cc(ccc3Cl)Cl)O; Clc1cc(c(Cl)cc1)CSc2nc3nc(cc(O)n3n2)CC; CCc1cc(O)n2nc(SCc3cc(Cl)ccc3Cl)nc2n1 |
2-{[(2,5-DICHLOROPHENYL)METHYL]SULFANYL}-5-ETHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-OL |
| 30907 |  KG0 CHEMBL5437532 |
2 | C20 H27 N3 O5 S | InChI=1S/C20H27N3O5S/c1-4 -5-15(16-8-14(9-17(24)28- 16)27-10-13-6-7-13)21-19( 25)20(3)11-29-18(22-20)12 (2)23-26/h8-9,13,15,26H,4 -7,10-11H2,1-3H3,(H,21,25 )/b23-12+/t15-,20+/m1/s1; FEAXXOSOWZCDTJ-NVUXMUDASA-N |
CCC[C@H](C1=CC(=CC(=O)O1)OCC2CC2)NC(=O)[ C@@]3(CSC(=N3)/C(=N/O)/C)C; CCCC(C1=CC(= CC(=O)O1)OCC2CC2)NC(=O)C3(CSC(=N3)C(=NO) C)C; CCC[CH](NC(=O)[C]1(C)CSC(=N1)C(C)=N O)C2=CC(=CC(=O)O2)OCC3CC3; CCC[C@@H](NC( =O)[C@]1(C)CSC(=N1)\C(C)=N\O)C2=CC(=CC(= O)O2)OCC3CC3 |
(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxidanylidene-pyran-2-yl]butyl]-4-methyl-2-[(E)-C-methyl-N-oxidanyl-carbonimidoyl]-5H-1,3-thiazole-4-carboxamide |
| 30908 |  KG1 |
11 | C9 H14 O5 | InChI=1S/C9H14O5/c1-3-4-1 3-9-8(12)7(11)6(10)5(2)14 -9/h1,5-12H,4H2,2H3/t5-,6 +,7+,8-,9+/m0/s1; BVZDJWONINIPAQ-JTPBWFLFSA-N |
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OCC# C)O)O)O; C[CH]1O[CH](OCC#C)[CH](O)[CH](O )[CH]1O; C[C@@H]1O[C@@H](OCC#C)[C@@H](O) [C@H](O)[C@@H]1O; CC1C(C(C(C(O1)OCC#C)O) O)O |
propadienyl 6-deoxy-alpha-L-galactopyranoside; propargyl-fucoside; propadienyl 6-deoxy-alpha-L-galactoside; propadienyl 6-deoxy-L-galactoside; propadienyl 6-deoxy-galactoside |
| 30909 |  KG2 |
2 | C22 H26 N O3 | InChI=1S/C22H26NO3/c1-23- 14-12-17(13-15-23)20(16-2 3)26-21(24)22(25,18-8-4-2 -5-9-18)19-10-6-3-7-11-19 /h2-11,17,20,25H,12-16H2, 1H3/q+1/t17-,20-,23+/m1/s 1; HOOSGZJRQIVJSZ-LLBVYWAGSA-N |
C[N+]12CCC(CC1)[CH](C2)OC(=O)C(O)(c3cccc c3)c4ccccc4; C[N+]12CCC(CC1)[C@@H](C2)OC (=O)C(O)(c3ccccc3)c4ccccc4; C[N+]12CCC(C C1)[C@@H](C2)OC(=O)C(c3ccccc3)(c4ccccc4) O; C[N+]12CCC(CC1)C(C2)OC(=O)C(c3ccccc3) (c4ccccc4)O |
[(3~{S})-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-oxidanyl-2,2-diphenyl-ethanoate |
| 30910 |  KG3 |
3 | C22 H22 N6 O2 | InChI=1S/C22H22N6O2/c1-23 -20(29)10-15-4-2-3-5-17(1 5)28-22(30)21-19(26-16-11 -24-13-25-12-16)9-8-18(27 -21)14-6-7-14/h2-5,8-9,11 -14,26H,6-7,10H2,1H3,(H,2 3,29)(H,28,30); XROCQBJCTPEKNL-UHFFFAOYSA-N |
CNC(=O)Cc1ccccc1NC(=O)c2c(ccc(n2)C3CC3)N c4cncnc4; O=C(Nc1ccccc1CC(=O)NC)c1nc(ccc 1Nc1cncnc1)C1CC1; CNC(=O)Cc1ccccc1NC(=O) c2nc(ccc2Nc3cncnc3)C4CC4 |
6-cyclopropyl-N-{2-[2-(methylamino)-2-oxoethyl]phenyl}-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide |
| 30911 |  KG4 |
1 | C11 H14 N5 O9 P | InChI=1S/C11H14N5O9P/c12- 8-5-9(14-2-13-8)16(3-15-5 )10-7(18)6(17)4(24-10)1-2 3-26(21,22)25-11(19)20/h2 -4,6-7,10,17-18H,1H2,(H,1 9,20)(H,21,22)(H2,12,13,1 4)/t4-,6-,7-,10-/m1/s1; ZYLWEGVHTNBJTI-KQYNXXCUSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)COP(=O)(O)OC(=O)O)O)O)N; Nc1ncnc2 n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(O)=O)[ CH](O)[CH]3O; OP(OCC1C(O)C(O)C(O1)n3c2nc nc(c2nc3)N)(OC(O)=O)=O; Nc1ncnc2n(cnc12) [C@@H]3O[C@H](CO[P](O)(=O)OC(O)=O)[C@@H] (O)[C@H]3O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3 )COP(=O)(O)OC(=O)O)O)O)N |
5'-O-[(R)-(carboxyoxy)(hydroxy)phosphoryl]adenosine |
| 30912 |  KG5 CHEMBL3354056 ZINC000299824987 |
1 | C27 H37 N O7 | InChI=1S/C27H37NO7/c29-17 -22-26(31)27(32)23(30)16- 28(22)11-2-1-3-12-33-18-1 9-5-7-20(8-6-19)21-9-10-2 4-25(15-21)35-14-4-13-34- 24/h5-10,15,22-23,26-27,2 9-32H,1-4,11-14,16-18H2/t 22-,23+,26-,27-/m1/s1; FGUXCOMLHUOVQN-QGNCETNGSA-N |
c1cc(ccc1COCCCCCN2C[C@@H]([C@H]([C@@H]([ C@H]2CO)O)O)O)c3ccc4c(c3)OCCCO4; OC[CH]1 [CH](O)[CH](O)[CH](O)CN1CCCCCOCc2ccc(cc2 )c3ccc4OCCCOc4c3; c1cc(ccc1COCCCCCN2CC(C (C(C2CO)O)O)O)c3ccc4c(c3)OCCCO4; OC[C@@H ]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc2 ccc(cc2)c3ccc4OCCCOc4c3 |
(2~{R},3~{R},4~{R},5~{S})-1-[5-[[4-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-yl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol |
| 30913 |  KG6 CHEMBL5405271 |
1 | C28 H35 N13 O9 | InChI=1S/C28H35N13O9/c29- 3-5-39(8-13-20(46)21(47)2 7(50-13)40-11-37-17-23(30 )33-9-35-25(17)40)4-1-2-1 4-38-18-24(31)34-10-36-26 (18)41(14)28-22(48)19(45) 12(49-28)7-32-15(42)6-16( 43)44/h9-13,19-22,27-28,4 5-48H,3-8,29H2,(H,32,42)( H,43,44)(H2,30,33,35)(H2, 31,34,36)/t12-,13-,19-,20 -,21-,22-,27-,28-/m1/s1; SROHEFTVUSADJE-QJYUSYPVSA-N |
NCCN(CC#Cc1nc2c(N)ncnc2n1[C@@H]3O[C@H](C NC(=O)CC(O)=O)[C@@H](O)[C@H]3O)C[C@H]4O[ C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56; NCCN(CC#Cc1nc2c(N)ncnc2n1[CH]3O[CH](CNC( =O)CC(O)=O)[CH](O)[CH]3O)C[CH]4O[CH]([CH ](O)[CH]4O)n5cnc6c(N)ncnc56; c1nc(c2c(n1 )n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN(C CN)CC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H] ([C@H](O6)CNC(=O)CC(=O)O)O)O)N)O)O)N; c1 nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCN)CC#Cc4 nc5c(ncnc5n4C6C(C(C(O6)CNC(=O)CC(=O)O)O) O)N)O)O)N |
3-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-azanylethyl)amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-3-oxidanylidene-propanoic acid |
| 30914 |  KG7 CHEMBL4091867 ZINC000012495959 |
2 | C3 H5 N O3 | InChI=1S/C3H5NO3/c1-2(4-7 )3(5)6/h7H,1H3,(H,5,6)/b4 -2+; MVGBKLTYYAYYGY-DUXPYHPUSA-N |
CC(=NO)C(=O)O; C/C(=N\O)/C(=O)O; CC(=N\O )/C(O)=O; O=C(O)\C(=N\O)C; CC(=NO)C(O)=O |
(2E)-2-(hydroxyimino)propanoic acid |
| 30915 |  KG8 |
1 | C17 H22 N2 O4 | InChI=1S/C17H22N2O4/c20-1 0-13-14(21)15(22)16(23)17 -18-12(9-19(13)17)8-4-7-1 1-5-2-1-3-6-11/h1-3,5-6,9 ,13-16,20-23H,4,7-8,10H2/ t13-,14-,15+,16-/m1/s1; QMUUATILFYBNFB-LVQVYYBASA-N |
c1ccc(cc1)CCCc2cn3c(n2)[C@@H]([C@H]([C@@ H]([C@H]3CO)O)O)O; c1ccc(cc1)CCCc2cn3c(n 2)C(C(C(C3CO)O)O)O; OC[CH]1[CH](O)[CH](O )[CH](O)c2nc(CCCc3ccccc3)cn12; OC[C@@H]1 [C@@H](O)[C@H](O)[C@@H](O)c2nc(CCCc3cccc c3)cn12 |
(5~{R},6~{R},7~{S},8~{S})-5-(hydroxymethyl)-2-(3-phenylpropyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol |
| 30916 |  KG9 CHEMBL5568709 |
4 | C24 H21 Cl N4 O3 S | InChI=1S/C24H21ClN4O3S/c2 5-18-6-5-17-12-29(33(31,3 2)15-24(14-26)7-8-24)13-2 1(20(17)9-18)23(30)28-22- 11-27-10-16-3-1-2-4-19(16 )22/h1-6,9-11,21H,7-8,12- 13,15H2,(H,28,30)/t21-/m1 /s1; YAYDSAMHSQCKIM-OAQYLSRUSA-N |
c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)C l)S(=O)(=O)CC5(CC5)C#N; N#CC1(CC1)CS(=O) (=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccc cc21; Clc1ccc2CN(C[CH](C(=O)Nc3cncc4cccc c34)c2c1)[S](=O)(=O)CC5(CC5)C#N; Clc1ccc 2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)[S ](=O)(=O)CC5(CC5)C#N; c1ccc2c(c1)cncc2NC (=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)CC 5(CC5)C#N |
(4S)-6-chloro-2-[(1-cyanocyclopropyl)methanesulfonyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
| 30917 |  KGA |
10 | C24 H38 N8 O20 P3 | InChI=1S/C24H38N8O20P3/c1 -12(32(38)39)23(37)47-7-6 -26-14(33)4-5-27-21(36)18 (35)24(2,3)9-49-55(45,46) 52-54(43,44)48-8-13-17(51 -53(40,41)42)16(34)22(50- 13)31-11-30-15-19(25)28-1 0-29-20(15)31/h10-11,13,1 6-18,22,34-35H,4-9H2,1-3H 3,(H8-,25,26,27,28,29,33, 36,37,38,39,40,41,42,43,4 4,45,46)/q-1/t13-,16-,17- ,18+,22-/m1/s1; JOSUZLPXQGIVES-ZSJPKINUSA-N |
CC(=[N+]([O-])[O-])C(=O)OCCNC(=O)CCNC(=O )[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@ H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N) O)OP(=O)(O)O)O; CC(C(=O)OCCNC(=O)CCNC(=O )[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)O C[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)= O)n2cnc3c(N)ncnc23)=[N+]([O-])[O-]; CC(= [N+]([O-])[O-])C(=O)OCCNC(=O)CCNC(=O)C(C (C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2 cnc3c2ncnc3N)O)OP(=O)(O)O)O; CC(C(=O)OCC NC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O) O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P] (O)(O)=O)n2cnc3c(N)ncnc23)=[N+]([O-])[O- ]; n1cnc2c(c1N)ncn2C3C(O)C(C(O3)COP(O)(= O)OP(OCC(C)(C(C(=O)NCCC(=O)NCCOC(\C(=[N+ ](\[O-])[O-])C)=O)O)C)(=O)O)OP(=O)(O)O |
[1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethoxy]-1-oxidanylidene-propan-2-ylidene]-bis(oxidanidyl)azanium; 2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl 2-nitropropanoate |
| 30918 |  KGB |
1 | C15 H23 N O5 | InChI=1S/C15H23NO5/c17-9- 12-14(19)15(20)13(18)8-16 (12)6-7-21-10-11-4-2-1-3- 5-11/h1-5,12-15,17-20H,6- 10H2/t12-,13?,14-,15+/m0/ s1; IKHOHXBNNLDFIX-AVOUXACISA-N |
c1ccc(cc1)COCCN2CC([C@H]([C@H]([C@@H]2CO )O)O)O; c1ccc(cc1)COCCN2CC(C(C(C2CO)O)O) O; OC[C@H]1[C@H](O)[C@H](O)[C@@H](O)CN1C COCc2ccccc2; OC[CH]1[CH](O)[CH](O)[CH](O )CN1CCOCc2ccccc2 |
(2~{S},3~{S},4~{R})-2-(hydroxymethyl)-1-(2-phenylmethoxyethyl)piperidine-3,4,5-triol |
| 30919 |  KGC ZINC000058649745 |
0 | C11 H18 N2 O6 | InChI=1S/C11H18N2O6/c12-7 (9(15)16)3-1-2-6-13-11(10 (17)18)5-4-8(14)19-11/h7, 13H,1-6,12H2,(H,15,16)(H, 17,18)/t7-,11+/m0/s1; FASAFSZOFNKRIC-WRWORJQWSA-N |
C1CC(OC1=O)(C(=O)O)NCCCCC(C(=O)O)N; N[C@ @H](CCCCN[C@@]1(CCC(=O)O1)C(O)=O)C(O)=O; O=C(O)C1(OC(=O)CC1)NCCCCC(C(=O)O)N; N[C H](CCCCN[C]1(CCC(=O)O1)C(O)=O)C(O)=O; C1 C[C@@](OC1=O)(C(=O)O)NCCCC[C@@H](C(=O)O) N |
N~6~-[(2R)-2-CARBOXY-5-OXOTETRAHYDROFURAN-2-YL]-L-LYSINE |
| 30920 |  KGD ZINC000059745718 |
109 | C40 H54 O | InChI=1S/C40H54O/c1-31(2) 17-13-20-34(5)23-15-25-35 (6)24-14-21-32(3)18-11-12 -19-33(4)22-16-26-36(7)27 -28-38-37(8)39(41)29-30-4 0(38,9)10/h11-12,14-19,21 -28H,13,20,29-30H2,1-10H3 /b12-11+,21-14+,22-16+,25 -15+,28-27+,32-18+,33-19+ ,34-23+,35-24+,36-26+; BRKQDNOGSHYATK-HNNISBQLSA-N |
C1(C)(CCC(C(=C1C=[C@H]C(=[C@H]C=[C@H]C(= [C@H]C=[C@H]\C=C(/C)\C=[C@H]/C=C(/C=[C@H ]/C=C(/CC\C=C(\C)C)C)C)C)C)C)=O)C; CC1=C (C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C= C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C) /C)/C; CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C (C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C (=O)CCC1(C)C; CC1=C(C(CCC1=O)(C)C)C=CC(= CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C (C)C)C)C; CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C )=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)CCC1 (C)C |
beta,psi-caroten-4-one; Keto-gamma-carotene |
| 30921 |  KGE CHEMBL2011607 |
1 | C6 H11 N O2 | InChI=1S/C6H11NO2/c8-4-5- 6(9)2-1-3-7-5/h1-2,5-9H,3 -4H2/t5-,6+/m0/s1; IIZFBLMFSCOJPJ-NTSWFWBYSA-N |
C1C=CC(C(N1)CO)O; C1C=C[C@H]([C@@H](N1)C O)O; OC[CH]1NCC=C[CH]1O; OC[C@@H]1NCC=C[ C@H]1O |
(2~{S},3~{R})-2-(hydroxymethyl)-1,2,3,6-tetrahydropyridin-3-ol |
| 30922 |  KGG ZINC000095921320 |
1 | C23 H23 N3 O2 | InChI=1S/C23H23N3O2/c1-27 -20-10-8-18(9-11-20)23(14 -21(28-2)22(24)26-23)19-7 -3-5-16(13-19)17-6-4-12-2 5-15-17/h3-13,15,21H,14H2 ,1-2H3,(H2,24,26)/t21-,23 -/m1/s1; XBWQSEBJKSPBBV-FYYLOGMGSA-N |
COc1ccc(cc1)C2(CC(C(=N2)N)OC)c3cccc(c3)c 4cccnc4; COc1ccc(cc1)[C@]2(C[C@H](C(=N2) N)OC)c3cccc(c3)c4cccnc4; CO[C@@H]1C[C@@] (N=C1N)(c2ccc(OC)cc2)c3cccc(c3)c4cccnc4; O(c1ccc(cc1)C2(N=C(N)C(OC)C2)c3cc(ccc3) c4cccnc4)C; CO[CH]1C[C](N=C1N)(c2ccc(OC) cc2)c3cccc(c3)c4cccnc4 |
(3R,5R)-3-methoxy-5-(4-methoxyphenyl)-5-(3-pyridin-3-ylphenyl)-3,4-dihydropyrrol-2-amine |
| 30923 |  KGH |
1 | C7 H15 N O5 | InChI=1S/C7H15NO5/c8-3-2( 1-9)4(10)6(12)7(13)5(3)11 /h2-7,9-13H,1,8H2/t2-,3-, 4+,5+,6-,7+/m0/s1; SWVTZDDSAFUTKS-BJUQCWQQSA-N |
C(C1C(C(C(C(C1O)O)O)O)N)O; C([C@H]1[C@@H ]([C@H]([C@H]([C@H]([C@@H]1O)O)O)O)N)O; N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H] (O)[C@H]1CO; N[CH]1[CH](O)[CH](O)[CH](O) [CH](O)[CH]1CO |
(1~{R},2~{S},3~{R},4~{R},5~{S},6~{R})-5-azanyl-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol |
| 30924 |  KGI CHEMBL5436444 |
1 | C27 H33 N13 O9 | InChI=1S/C27H33N13O9/c28- 4-14(41)31-5-11-18(44)21( 47)27(48-11)40-13(37-17-2 3(30)33-9-35-25(17)40)2-1 -3-38(7-15(42)43)6-12-19( 45)20(46)26(49-12)39-10-3 6-16-22(29)32-8-34-24(16) 39/h8-12,18-21,26-27,44-4 7H,3-7,28H2,(H,31,41)(H,4 2,43)(H2,29,32,34)(H2,30, 33,35)/t11-,12-,18-,19-,2 0-,21-,26-,27-/m1/s1; NHPRQGWVLUQCPR-WNZAMUCISA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CC#Cc4nc 5c(ncnc5n4C6C(C(C(O6)CNC(=O)CN)O)O)N)CC( =O)O)O)O)N; NCC(=O)NC[CH]1O[CH]([CH](O)[ CH]1O)n2c(nc3c(N)ncnc23)C#CCN(C[CH]4O[CH ]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)CC(O)=O ; NCC(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O )n2c(nc3c(N)ncnc23)C#CCN(C[C@H]4O[C@H]([ C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)CC(O)=O ; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]( [C@H](O3)CN(CC#Cc4nc5c(ncnc5n4[C@H]6[C@@ H]([C@@H]([C@H](O6)CNC(=O)CN)O)O)N)CC(=O )O)O)O)N |
2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethanoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid |
| 30925 |  KGJ |
10 | C24 H39 N9 O19 P3 | InChI=1S/C24H39N9O19P3/c1 -12(33(39)40)21(37)28-7-6 -26-14(34)4-5-27-22(38)18 (36)24(2,3)9-49-55(46,47) 52-54(44,45)48-8-13-17(51 -53(41,42)43)16(35)23(50- 13)32-11-31-15-19(25)29-1 0-30-20(15)32/h10-11,13,1 6-18,23,35-36H,4-9H2,1-3H 3,(H9-,25,26,27,28,29,30, 34,37,38,39,40,41,42,43,4 4,45,46,47)/q-1/t13-,16-, 17-,18+,23-/m1/s1; NCNYDGGYTDSUKJ-CUDSEXNASA-N |
CC(=[N+]([O-])[O-])C(=O)NCCNC(=O)CCNC(=O )[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@ H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N) O)OP(=O)(O)O)O; CC(C(=O)NCCNC(=O)CCNC(=O )[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)O C[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)= O)n2cnc3c(N)ncnc23)=[N+]([O-])[O-]; CC(C (=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P] (O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[C H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)=[N+]([ O-])[O-]; CC(=[N+]([O-])[O-])C(=O)NCCNC( =O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)O CC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O) O; n1c(c2c(nc1)n(cn2)C3OC(C(C3O)OP(=O)(O )O)COP(OP(OCC(C)(C)C(O)C(=O)NCCC(=O)NCCN C(=O)/C(C)=[N+](\[O-])[O-])(O)=O)(O)=O)N |
[1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylamino]-1-oxidanylidene-propan-2-ylidene]-bis(oxidanidyl)azanium |
| 30926 |  KGK |
2 | C7 H5 F4 N O2 S | InChI=1S/C7H5F4NO2S/c1-2- 3(8)5(10)7(15(12,13)14)6( 11)4(2)9/h1H3,(H2,12,13,1 4); GJOFZGSCSWJRHH-UHFFFAOYSA-N |
Cc1c(c(c(c(c1F)F)S(=O)(=O)N)F)F; Cc1c(F) c(F)c(c(F)c1F)[S](N)(=O)=O |
2,3,5,6-tetrakis(fluoranyl)-4-methyl-benzenesulfonamide |
| 30927 |  KGL CHEMBL5181396 |
1 | C30 H25 F3 N6 O2 | InChI=1S/C30H25F3N6O2/c31 -30(32,33)25-15-20-4-5-24 (25)29(41)34-10-1-2-11-38 -18-23(17-36-38)22-14-21- 13-19(3-6-26(21)35-16-22) 9-12-39-28(40)8-7-27(20)3 7-39/h3-8,13-18H,1-2,9-12 H2,(H,34,41); PQNIGFMNUHDZKX-UHFFFAOYSA-N |
FC(F)(F)c1cc2ccc1C(=O)NCCCCn3cc(cn3)c4cn c5ccc(CC[N]6N=C2C=CC6=O)cc5c4; FC(F)(F)c 1cc2ccc1C(=O)NCCCCn3cc(cn3)c4cnc5ccc(CC[ N@@]6N=C2C=CC6=O)cc5c4; c1cc2c3cc1CCN4C( =O)C=CC(=N4)c5ccc(c(c5)C(F)(F)F)C(=O)NCC CCn6cc(cn6)-c(c3)cn2 |
(1^4Z,5^2E)-6^3-(trifluoromethyl)-5^1,5^6-dihydro-1^1H-8-aza-2(3,6)-quinolina-5(1,3)-pyridazina-1(4,1)-pyrazola-6(1,4)-benzenacyclododecaphane-5^6,7-dione |
| 30928 |  KGM CHEMBL1170455 ZINC000078456617 |
15 | C13 H26 O6 | InChI=1S/C13H26O6/c1-2-3- 4-5-6-7-18-13-12(17)11(16 )10(15)9(8-14)19-13/h9-17 H,2-8H2,1H3/t9-,10-,11+,1 2+,13+/m1/s1; NIDYWHLDTIVRJT-BNDIWNMDSA-N |
CCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH] 1O; CCCCCCCOC1C(C(C(C(O1)CO)O)O)O; O(CCC CCCC)C1OC(C(O)C(O)C1O)CO; CCCCCCCO[C@H]1 O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O; CCC CCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1) CO)O)O)O |
heptyl alpha-D-mannopyranoside; Heptyl Alpha-D-mannopyrannoside; heptyl alpha-D-mannoside; heptyl D-mannoside; heptyl mannoside |
| 30929 |  KGN |
7 | C6 H18 O24 P6 | InChI=1S/C6H18O24P6/c7-31 (8,9)25-1-2(26-32(10,11)1 2)4(28-34(16,17)18)6(30-3 6(22,23)24)5(29-35(19,20) 21)3(1)27-33(13,14)15/h1- 6H,(H2,7,8,9)(H2,10,11,12 )(H2,13,14,15)(H2,16,17,1 8)(H2,19,20,21)(H2,22,23, 24)/t1-,2-,3-,4-,5+,6+/m0 /s1; IMQLKJBTEOYOSI-LKPKBOIGSA-N |
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O )(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O; O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH]( O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P] (O)(O)=O)[CH]1O[P](O)(O)=O; O[P](O)(=O)O [C@H]1[C@@H](O[P](O)(O)=O)[C@H](O[P](O)( O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O )=O)[C@@H]1O[P](O)(O)=O |
D-chiro inositol hexakisphosphate |
| 30930 |  KGO CHEMBL3689997 |
4 | C19 H21 N9 O3 | InChI=1S/C19H21N9O3/c1-20 -19(30)16-14(8-24-28(16)2 )27-18(29)15-17(25-12-5-2 1-10-22-6-12)23-7-13(26-1 5)11-3-4-31-9-11/h5-8,10- 11H,3-4,9H2,1-2H3,(H,20,3 0)(H,23,25)(H,27,29); RSBKLGMFVRXKKC-UHFFFAOYSA-N |
CNC(=O)c1n(C)ncc1NC(=O)c2nc(cnc2Nc3cncnc 3)[C@H]4CCOC4; CNC(=O)c1n(C)ncc1NC(=O)c1 nc(cnc1Nc1cncnc1)C1CCOC1; CNC(=O)c1c(cnn 1C)NC(=O)c2c(ncc(n2)[C@H]3CCOC3)Nc4cncnc 4; CNC(=O)c1c(cnn1C)NC(=O)c2c(ncc(n2)C3C COC3)Nc4cncnc4; CNC(=O)c1n(C)ncc1NC(=O)c 2nc(cnc2Nc3cncnc3)[CH]4CCOC4 |
N-[1-methyl-5-(methylcarbamoyl)-1H-pyrazol-4-yl]-6-[(3S)-oxolan-3-yl]-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide |
| 30931 |  KGP |
6 | C24 H41 N8 O20 P3 S | InChI=1S/C24H41N8O20P3S/c 1-12(56(45,46)47)21(36)28 -7-6-26-14(33)4-5-27-22(3 7)18(35)24(2,3)9-49-55(43 ,44)52-54(41,42)48-8-13-1 7(51-53(38,39)40)16(34)23 (50-13)32-11-31-15-19(25) 29-10-30-20(15)32/h10-13, 16-18,23,34-35H,4-9H2,1-3 H3,(H,26,33)(H,27,37)(H,2 8,36)(H,41,42)(H,43,44)(H 2,25,29,30)(H2,38,39,40)( H,45,46,47)/t12-,13-,16-, 17-,18+,23-/m1/s1; IUFNAUQYWOGJPI-AMWHPSEWSA-N |
CC(C(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O )(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N )O)OP(=O)(O)O)O)S(=O)(=O)O; C[C@H](C(=O) NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O )OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1 )n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)S(=O)(=O) O; O=P(OC1C(OC(C1O)n2cnc3c2ncnc3N)COP(OP (O)(=O)OCC(C)(C)C(O)C(=O)NCCC(NCCNC(=O)C (C)S(O)(=O)=O)=O)(=O)O)(O)O; C[CH](C(=O) NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)( =O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O [P](O)(O)=O)n2cnc3c(N)ncnc23)[S](O)(=O)= O; C[C@H](C(=O)NCCNC(=O)CCNC(=O)[C@H](O) C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[ C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c (N)ncnc23)[S](O)(=O)=O |
(2R)-sulfonatepropionyl-amino(dethia)-CoA; (2~{R})-1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylamino]-1-oxidanylidene-propane-2-sulfonic acid |
| 30932 |  KGQ CHEMBL1233845 ZINC000024880759 |
16 | C33 H49 N2 O12 P S | InChI=1S/C33H49N2O12PS/c1 -6-45-48(38,46-7-2)22-44- 26-10-8-24(9-11-26)18-29( 34-33(37)47-31-21-43-32-2 8(31)16-17-42-32)30(36)20 -35(19-23(3)4)49(39,40)27 -14-12-25(41-5)13-15-27/h 8-15,23,28-32,36H,6-7,16- 22H2,1-5H3,(H,34,37)/t28- ,29-,30+,31-,32+/m0/s1; FCLYPCIMVVLLRN-FXSYQQGGSA-N |
CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2C O[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(C)C)[S] (=O)(=O)c4ccc(OC)cc4)cc1)OCC; CCOP(=O)(C Oc1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc (cc2)OC)O)NC(=O)OC3COC4C3CCO4)OCC; O=P(O CC)(OCC)COc1ccc(cc1)CC(NC(=O)OC2COC3OCCC 23)C(O)CN(CC(C)C)S(=O)(=O)c4ccc(OC)cc4; CCO[P](=O)(COc1ccc(C[CH](NC(=O)O[CH]2CO[ CH]3OCC[CH]23)[CH](O)CN(CC(C)C)[S](=O)(= O)c4ccc(OC)cc4)cc1)OCC; CCOP(=O)(COc1ccc (cc1)C[C@@H]([C@@H](C[N@](CC(C)C)S(=O)(= O)c2ccc(cc2)OC)O)NC(=O)O[C@H]3CO[C@@H]4[ C@H]3CCO4)OCC |
DIETHYL ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONATE |
| 30933 |  KGR DB03237 |
0 | C6 H6 O7 | InChI=1/C6H8O7/c7-2(4(9)6 (12)13)1-3(8)5(10)11/h2,4 ,7,9H,1H2,(H,10,11)(H,12, 13)/p-2/t2-,4+/m0/s1/fC6H 6O7/q-2; QUURPCHWPQNNGL-KHZQJNMXDQ |
O[CH](CC(=O)C([O-])=O)[CH](O)C([O-])=O; C([C@@H]([C@H](C(=O)[O-])O)O)C(=O)C(=O)[ O-]; C(C(C(C(=O)[O-])O)O)C(=O)C(=O)[O-]; O[C@@H](CC(=O)C([O-])=O)[C@@H](O)C([O-] )=O; O=C([O-])C(O)C(O)CC(=O)C([O-])=O |
5-KETO-4-DEOXYGLUCARATE |
| 30934 |  KGT ZINC000098209073 |
4 | C10 H14 N2 O7 S | InChI=1S/C10H14N2O7S/c13- 6(10(18)19)1-2-7(14)12-5( 4-20)9(17)11-3-8(15)16/h5 ,20H,1-4H2,(H,11,17)(H,12 ,14)(H,15,16)(H,18,19)/t5 -/m0/s1; PMIVQUCENWNWHX-YFKPBYRVSA-N |
OC(=O)CNC(=O)[CH](CS)NC(=O)CCC(=O)C(O)=O ; C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O) C(=O)O; OC(=O)CNC(=O)[C@H](CS)NC(=O)CCC( =O)C(O)=O; O=C(NCC(=O)O)C(NC(=O)CCC(=O)C (=O)O)CS; C(CC(=O)NC(CS)C(=O)NCC(=O)O)C( =O)C(=O)O |
N-(4-carboxy-4-oxobutanoyl)-L-cysteinylglycine |
| 30935 |  KGU ZINC000021777345 |
1 | C24 H36 N6 O3 | InChI=1S/C24H36N6O3/c1-4- 29-20-15-18(25-22(31)17-2 7-13-11-26(3)12-14-27)19( 28-9-7-6-8-10-28)16-21(20 )30(5-2)24(33)23(29)32/h1 5-16H,4-14,17H2,1-3H3,(H, 25,31); IHQSAARJTQITPM-UHFFFAOYSA-N |
CCN1c2cc(c(cc2N(C(=O)C1=O)CC)N3CCCCC3)NC (=O)CN4CCN(CC4)C; CCN1C(=O)C(=O)N(CC)c2c c(N3CCCCC3)c(NC(=O)CN4CCN(C)CC4)cc12 |
~{N}-[1,4-diethyl-2,3-bis(oxidanylidene)-7-piperidin-1-yl-quinoxalin-6-yl]-2-(4-methylpiperazin-1-yl)ethanamide |
| 30936 |  KGV |
0 | C19 H24 N7 O7 P | InChI=1S/C19H24N7O7P/c20- 11(6-10-4-2-1-3-5-10)18(2 8)25-13-12(7-32-34(29,30) 31)33-19(15(13)27)26-9-24 -14-16(21)22-8-23-17(14)2 6/h1-5,8-9,11-13,15,19,27 H,6-7,20H2,(H,25,28)(H2,2 1,22,23)(H2,29,30,31)/t11 -,12-,13-,15-,19-/m1/s1; FGNMGARNYLAFLT-XDJZACDYSA-N |
c1ccc(cc1)CC(C(=O)NC2C(OC(C2O)n3cnc4c3nc nc4N)COP(=O)(O)O)N; c1ccc(cc1)C[C@H](C(= O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3 ncnc4N)COP(=O)(O)O)N; N[C@H](Cc1ccccc1)C (=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P] (O)(O)=O)n3cnc4c(N)ncnc34; N[CH](Cc1cccc c1)C(=O)N[CH]2[CH](O)[CH](O[CH]2CO[P](O) (O)=O)n3cnc4c(N)ncnc34; c1nc2c(c(n1)N)nc n2C4C(C(NC(=O)C(Cc3ccccc3)N)C(O4)COP(O)( O)=O)O |
3'-deoxy-3'-(D-phenylalanylamino)adenosine 5'-(dihydrogen phosphate) |
| 30937 |  KGW CHEMBL2409589 ZINC000096273912 |
1 | C22 H25 N7 O3 | InChI=1S/C22H25N7O3/c1-23 -20(30)16-5-3-4-6-17(16)2 6-21-24-14-25-22(28-21)27 -18-8-7-15(13-19(18)31-2) 29-9-11-32-12-10-29/h3-8, 13-14H,9-12H2,1-2H3,(H,23 ,30)(H2,24,25,26,27,28); MMFUMGAALISETK-UHFFFAOYSA-N |
CNC(=O)c1ccccc1Nc2ncnc(n2)Nc3ccc(cc3OC)N 4CCOCC4; CNC(=O)c1ccccc1Nc2ncnc(Nc3ccc(c c3OC)N4CCOCC4)n2; O=C(NC)c1ccccc1Nc2ncnc (n2)Nc4c(OC)cc(N3CCOCC3)cc4 |
2-(4-(2-methoxy-4-morpholinophenylamino)-1,3,5-triazin-2-ylamino)-N-methylbenzamide |
| 30938 |  KGX CHEMBL5416776 |
1 | C28 H36 N14 O9 | InChI=1S/C28H36N14O9/c29- 3-4-32-28(49)33-6-12-18(4 5)21(48)27(50-12)42-14(39 -17-23(31)35-10-37-25(17) 42)2-1-5-40(8-15(43)44)7- 13-19(46)20(47)26(51-13)4 1-11-38-16-22(30)34-9-36- 24(16)41/h9-13,18-21,26-2 7,45-48H,3-8,29H2,(H,43,4 4)(H2,30,34,36)(H2,31,35, 37)(H2,32,33,49)/t12-,13- ,18-,19-,20-,21-,26-,27-/ m1/s1; NHZDFSAEZKJJHU-GMIOVBLFSA-N |
NCCNC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c( nc3c(N)ncnc23)C#CCN(C[CH]4O[CH]([CH](O)[ CH]4O)n5cnc6c(N)ncnc56)CC(O)=O; c1nc(c2c (n1)n(cn2)C3C(C(C(O3)CN(CC#Cc4nc5c(ncnc5 n4C6C(C(C(O6)CNC(=O)NCCN)O)O)N)CC(=O)O)O )O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@ @H]([C@H](O3)CN(CC#Cc4nc5c(ncnc5n4[C@H]6 [C@@H]([C@@H]([C@H](O6)CNC(=O)NCCN)O)O)N )CC(=O)O)O)O)N; NCCNC(=O)NC[C@H]1O[C@H]( [C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCN (C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c( N)ncnc56)CC(O)=O |
2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethylcarbamoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid |
| 30939 |  KGY CHEMBL234567 ZINC000028816892 |
2 | C22 H27 N3 O8 S2 | InChI=1S/C22H27N3O8S2/c1- 4-5-14-32-18-6-8-19(9-7-1 8)34(28,29)15-22(21(26)23 -27)10-12-25(13-11-22)35( 30,31)20-16(2)24-33-17(20 )3/h6-9,27H,10-15H2,1-3H3 ,(H,23,26); BIGQJQKSDHOEOM-UHFFFAOYSA-N |
CC#CCOc1ccc(cc1)S(=O)(=O)CC2(CCN(CC2)S(= O)(=O)c3c(noc3C)C)C(=O)NO; O=S(=O)(c1c(o nc1C)C)N3CCC(C(=O)NO)(CS(=O)(=O)c2ccc(OC C#CC)cc2)CC3; CC#CCOc1ccc(cc1)[S](=O)(=O )CC2(CCN(CC2)[S](=O)(=O)c3c(C)onc3C)C(=O )NO |
4-({[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}METHYL)-1-[(3,5-DIMETHYLISOXAZOL-4-YL)SULFONYL]-N-HYDROXYPIPERIDINE-4-CARBOXAMIDE |
| 30940 |  KGZ |
2 | C28 H33 F N6 O2 | InChI=1S/C28H33FN6O2/c29- 24-18-34(16-19-6-8-21(9-7 -19)20-4-2-1-3-5-20)15-13 -28(24,12-14-30)35-17-23( 25(31)36)26(33-35)32-27(3 7)22-10-11-22/h4,6-9,17,2 2,24H,1-3,5,10-13,15-16,1 8H2,(H2,31,36)(H,32,33,37 )/t24-,28+/m1/s1; JZLQNFWWJFOUEZ-YWEHKCAJSA-N |
c1cc(ccc1CN2CCC(C(C2)F)(CC#N)n3cc(c(n3)N C(=O)C4CC4)C(=O)N)C5=CCCCC5; NC(=O)c1cn( nc1NC(=O)C2CC2)[C]3(CCN(C[CH]3F)Cc4ccc(c c4)C5=CCCCC5)CC#N; c1cc(ccc1CN2CC[C@]([C @@H](C2)F)(CC#N)n3cc(c(n3)NC(=O)C4CC4)C( =O)N)C5=CCCCC5; NC(=O)c1cn(nc1NC(=O)C2CC 2)[C@]3(CCN(C[C@H]3F)Cc4ccc(cc4)C5=CCCCC 5)CC#N |
1-[(3~{R},4~{R})-4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoranyl-piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide |
| 30941 |  KH0 |
6 | C31 H41 N5 O7 | InChI=1S/C31H41N5O7/c1-31 (2,3)43-30(42)35-22-10-7- 15-36(29(22)41)24(16-19-1 1-12-19)27(39)34-23(17-21 -13-14-32-26(21)38)25(37) 28(40)33-18-20-8-5-4-6-9- 20/h4-10,15,19,21,23-25,3 7H,11-14,16-18H2,1-3H3,(H ,32,38)(H,33,40)(H,34,39) (H,35,42)/t21-,23-,24-,25 -/m0/s1; FRACPXUHUTXLCX-LFBFJMOVSA-N |
CC(C)(C)OC(=O)NC1=CC=CN(C1=O)[C@@H](CC2C C2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](C (=O)NCc4ccccc4)O; CC(C)(C)OC(=O)NC1=CC=C N([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCN C3=O)[C@H](O)C(=O)NCc4ccccc4)C1=O; CC(C) (C)OC(=O)NC1=CC=CN(C1=O)C(CC2CC2)C(=O)NC (CC3CCNC3=O)C(C(=O)NCc4ccccc4)O; CC(C)(C )OC(=O)NC1=CC=CN([CH](CC2CC2)C(=O)N[CH]( C[CH]3CCNC3=O)[CH](O)C(=O)NCc4ccccc4)C1= O |
~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate; (S,S,S)-13b; ketoamide inhibitor 13b (bound) |
| 30942 |  KH1 CHEMBL432600 DB03451 ZINC000004474609 |
1 | C29 H48 O4 | InChI=1S/C29H48O4/c1-6-29 (32,7-2)16-9-17-33-21(4)2 5-13-14-26-22(10-8-15-28( 25,26)5)11-12-23-18-24(30 )19-27(31)20(23)3/h11-12, 21,24-27,30-32H,3,6-10,13 -19H2,1-2,4-5H3/b22-11+,2 3-12-/t21-,24-,25-,26+,27 +,28-/m1/s1; KLZOTDOJMRMLDX-YBBVPDDNSA-N |
CCC(O)(CC)CCCO[C@H](C)[C@H]1CC[C@H]2C(/C CC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3= C; CCC(CC)(CCCO[C@H](C)[C@H]1CC[C@@H]\2[ C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C )O)O)C)O; CCC(O)(CC)CCCO[CH](C)[CH]1CC[C H]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3= C; CCC(CC)(CCCOC(C)C1CCC2C1(CCCC2=CC=C3C C(CC(C3=C)O)O)C)O; OC3C(=C)/C(=C\C=C1/CC CC2(C)C(C(OCCCC(O)(CC)CC)C)CCC12)CC(O)C3 |
5-(2-{1-[1-(4-ETHYL-4-HYDROXY-HEXYLOXY)-ETHYL]-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE}-ETHYLIDENE)-4-METHYLENE-CYCLOHEXANE-1,3-DIOL; 1ALPHA,25-DIHYDROXYL-20-EPI-22-OXA-24,26,27-TRIHOMO VITAMIN D3 |
| 30943 |  KH2 |
9 | C9 H19 N O3 S | InChI=1S/C9H19NO3S/c1-10( 6-3-2-4-7-10)8-5-9-14(11, 12)13/h2-9H2,1H3; DQNQWAVIDNVATL-UHFFFAOYSA-N |
[O-]S(=O)(=O)CCC[N+]1(CCCCC1)C; C[N+]1(C CCCC1)CCCS(=O)(=O)[O-]; C[N+]1(CCCCC1)CC C[S]([O-])(=O)=O |
3-(1-methylpiperidinium-1-yl)propane-1-sulfonate |
| 30944 |  KH3 CHEMBL1290525 ZINC000064549626 |
1 | C22 H38 N8 O5 | InChI=1S/C22H38N8O5/c1-2- 3-4-5-7-25-8-10-29(9-6-14 (23)22(33)34)11-15-17(31) 18(32)21(35-15)30-13-28-1 6-19(24)26-12-27-20(16)30 /h12-15,17-18,21,25,31-32 H,2-11,23H2,1H3,(H,33,34) (H2,24,26,27)/t14-,15+,17 +,18+,21+/m0/s1; XWQXPIOHEBRBJA-UQEZQTQMSA-N |
CCCCCCNCCN(CC[CH](N)C(O)=O)C[CH]1O[CH]([ CH](O)[CH]1O)n2cnc3c(N)ncnc23; CCCCCCNCC N(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O )[C@@H]1O)n2cnc3c(N)ncnc23; CCCCCCNCCN(C C[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@ @H](O1)n2cnc3c2ncnc3N)O)O; O=C(O)C(N)CCN (CCNCCCCCC)CC3OC(n2cnc1c(ncnc12)N)C(O)C3 O; CCCCCCNCCN(CCC(C(=O)O)N)CC1C(C(C(O1)n 2cnc3c2ncnc3N)O)O |
5'-{[(3S)-3-amino-3-carboxypropyl][2-(hexylamino)ethyl]amino}-5'-deoxyadenosine |
| 30945 |  KH4 ZINC000098209074 |
4 | C15 H25 N4 O8 P S | InChI=1S/C15H25N4O8PS/c1- 15(2,8-27-28(24,25)26)12( 21)13(22)18-4-3-11(20)17- 5-6-29-14(23)10-7-16-9-19 -10/h7,9,12,21H,3-6,8H2,1 -2H3,(H,16,19)(H,17,20)(H ,18,22)(H2,24,25,26)/t12- /m0/s1; MLKHCPZWKVOVCY-LBPRGKRZSA-N |
CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCC SC(=O)c1c[nH]cn1)O; CC(C)(CO[P](O)(O)=O) [CH](O)C(=O)NCCC(=O)NCCSC(=O)c1c[nH]cn1; CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC( =O)NCCSC(=O)c1c[nH]cn1; CC(C)(COP(=O)(O) O)C(C(=O)NCCC(=O)NCCSC(=O)c1c[nH]cn1)O; O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC (=O)c1ncnc1 |
S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] 1H-imidazole-4-carbothioate |
| 30946 |  KH5 |
2 | C28 H30 N6 O2 | InChI=1S/C28H30N6O2/c29-1 5-12-28(34-19-24(25(30)35 )26(32-34)31-27(36)23-10- 11-23)13-16-33(17-14-28)1 8-20-6-8-22(9-7-20)21-4-2 -1-3-5-21/h1-9,19,23H,10- 14,16-18H2,(H2,30,35)(H,3 1,32,36); HKYCPTFBXARDTR-UHFFFAOYSA-N |
NC(=O)c1cn(nc1NC(=O)C2CC2)C3(CCN(CC3)Cc4 ccc(cc4)c5ccccc5)CC#N; c1ccc(cc1)c2ccc(c c2)CN3CCC(CC3)(CC#N)n4cc(c(n4)NC(=O)C5CC 5)C(=O)N |
1-[4-(cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide |
| 30947 |  KH6 |
4 | C24 H21 N7 O3 | InChI=1S/C24H21N7O3/c1-29 -22(18(13-26-29)24(33)30- 7-9-34-10-8-30)23(32)28-1 9-11-21-27-20(16-5-3-2-4- 6-16)15-31(21)14-17(19)12 -25/h2-6,11,13-15H,7-10H2 ,1H3,(H,28,32); XPAANSYBDVANMN-UHFFFAOYSA-N |
O=C(c1cnn(C)c1C(=O)Nc1cc2nc(cn2cc1C#N)c1 ccccc1)N1CCOCC1; Cn1ncc(C(=O)N2CCOCC2)c1 C(=O)Nc3cc4nc(cn4cc3C#N)c5ccccc5; Cn1c(c (cn1)C(=O)N2CCOCC2)C(=O)Nc3cc4nc(cn4cc3C #N)c5ccccc5 |
N-[(4R)-6-cyano-2-phenylimidazo[1,2-a]pyridin-7-yl]-1-methyl-4-(morpholine-4-carbonyl)-1H-pyrazole-5-carboxamide |
| 30948 |  KH8 |
2 | C28 H30 N6 O3 | InChI=1S/C28H30N6O3/c29-1 3-10-28(34-18-23(25(30)36 )26(32-34)31-27(37)21-7-8 -21)11-14-33(15-12-28)17- 19-6-9-22(24(35)16-19)20- 4-2-1-3-5-20/h1-6,9,16,18 ,21,35H,7-8,10-12,14-15,1 7H2,(H2,30,36)(H,31,32,37 ); YQNPSYZTFUVTCR-UHFFFAOYSA-N |
NC(=O)c1cn(nc1NC(=O)C2CC2)C3(CCN(CC3)Cc4 ccc(c(O)c4)c5ccccc5)CC#N; c1ccc(cc1)c2cc c(cc2O)CN3CCC(CC3)(CC#N)n4cc(c(n4)NC(=O) C5CC5)C(=O)N |
1-[4-(cyanomethyl)-1-[(3-oxidanyl-4-phenyl-phenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide |
| 30949 |  KH9 CHEMBL5397449 |
1 | C29 H38 N14 O9 | InChI=1S/C29H38N14O9/c30- 4-2-5-33-29(50)34-7-13-19 (46)22(49)28(51-13)43-15( 40-18-24(32)36-11-38-26(1 8)43)3-1-6-41(9-16(44)45) 8-14-20(47)21(48)27(52-14 )42-12-39-17-23(31)35-10- 37-25(17)42/h10-14,19-22, 27-28,46-49H,2,4-9,30H2,( H,44,45)(H2,31,35,37)(H2, 32,36,38)(H2,33,34,50)/t1 3-,14-,19-,20-,21-,22-,27 -,28-/m1/s1; PFWXIFMXYVCTQE-CGZJSAOLSA-N |
NCCCNC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c (nc3c(N)ncnc23)C#CCN(C[CH]4O[CH]([CH](O) [CH]4O)n5cnc6c(N)ncnc56)CC(O)=O; c1nc(c2 c(n1)n(cn2)C3C(C(C(O3)CN(CC#Cc4nc5c(ncnc 5n4C6C(C(C(O6)CNC(=O)NCCCN)O)O)N)CC(=O)O )O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([ C@@H]([C@H](O3)CN(CC#Cc4nc5c(ncnc5n4[C@H ]6[C@@H]([C@@H]([C@H](O6)CNC(=O)NCCCN)O) O)N)CC(=O)O)O)O)N; NCCCNC(=O)NC[C@H]1O[C @H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C #CCN(C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cn c6c(N)ncnc56)CC(O)=O |
2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(3-azanylpropylcarbamoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid |
| 30950 |  KHA ZINC000006519740 |
4 | C16 H25 N2 O2 | InChI=1S/C16H24N2O2/c1-18 (10-3-2-4-11-18)13-14-5-7 -15(8-6-14)16(20)17-9-12- 19/h5-8,19H,2-4,9-13H2,1H 3/p+1; ICCNPEHLFRGOTO-UHFFFAOYSA-O |
C[N+]1(CCCCC1)Cc2ccc(cc2)C(=O)NCCO; O=C( NCCO)c1ccc(cc1)C[N+]2(CCCCC2)C |
1-(4-{[(2-HYDROXYETHYL)AMINO]CARBONYL}BENZYL)-1-METHYLPIPERIDINIUM |
| 30951 |  KHB |
0 | C10 H20 N2 O4 | InChI=1S/C10H20N2O4/c1-7( 13)6-9(14)12-5-3-2-4-8(11 )10(15)16/h7-8,13H,2-6,11 H2,1H3,(H,12,14)(H,15,16) /t7-,8-/m0/s1; NFPICWYWQOLZEW-YUMQZZPRSA-N |
C[C@@H](CC(=O)NCCCC[C@@H](C(=O)O)N)O; C[ CH](O)CC(=O)NCCCC[CH](N)C(O)=O; CC(CC(=O )NCCCCC(C(=O)O)N)O; NC(C(O)=O)CCCCNC(=O) CC(O)C; C[C@H](O)CC(=O)NCCCC[C@H](N)C(O) =O |
N~6~-[(3S)-3-hydroxybutanoyl]-L-lysine |
| 30952 |  KHC ZINC000073197039 |
5 | C17 H16 Cl2 N4 O | InChI=1S/C17H16Cl2N4O/c1- 23-14-9(2-3-11(18)13(14)1 9)12-10(8-20)17(4-6-21-7- 5-17)22-16(24)15(12)23/h2 -3,10,21H,4-7H2,1H3,(H,22 ,24)/t10-/m0/s1; OWAWOKKHZNRHGV-JTQLQIEISA-N |
Cn1c2c(ccc(c2Cl)Cl)c3c1C(=O)NC4(C3C#N)CC NCC4; Cn1c2c(Cl)c(Cl)ccc2c3[C@H](C#N)C4( CCNCC4)NC(=O)c13; Cn1c2c(ccc(c2Cl)Cl)c3c 1C(=O)NC4([C@H]3C#N)CCNCC4; Cn1c2c(Cl)c( Cl)ccc2c3[CH](C#N)C4(CCNCC4)NC(=O)c13 |
(4~{S})-7,8-bis(chloranyl)-9-methyl-1-oxidanylidene-spiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile |
| 30953 |  KHD |
1 | C26 H23 N3 O3 | InChI=1S/C26H23N3O3/c1-2- 24(30)29-19-7-6-10-22(17- 19)32-23-15-16-28-26(27)2 5(23)18-11-13-21(14-12-18 )31-20-8-4-3-5-9-20/h3-17 H,2H2,1H3,(H2,27,28)(H,29 ,30); RTLWGNQEQNXZRG-UHFFFAOYSA-N |
n4c(N)c(c1ccc(cc1)Oc2ccccc2)c(Oc3cc(NC(= O)CC)ccc3)cc4; CCC(=O)Nc1cccc(Oc2ccnc(N) c2c3ccc(Oc4ccccc4)cc3)c1; CCC(=O)Nc1cccc (c1)Oc2ccnc(c2c3ccc(cc3)Oc4ccccc4)N |
N-(3-{[2-amino-3-(4-phenoxyphenyl)pyridin-4-yl]oxy}phenyl)propanamide |
| 30954 |  KHE |
2 | C28 H29 F N6 O2 | InChI=1S/C28H29FN6O2/c29- 24-18-34(16-19-6-8-21(9-7 -19)20-4-2-1-3-5-20)15-13 -28(24,12-14-30)35-17-23( 25(31)36)26(33-35)32-27(3 7)22-10-11-22/h1-9,17,22, 24H,10-13,15-16,18H2,(H2, 31,36)(H,32,33,37)/t24-,2 8+/m1/s1; MQWQEBHHQHORKK-YWEHKCAJSA-N |
c1ccc(cc1)c2ccc(cc2)CN3CCC(C(C3)F)(CC#N) n4cc(c(n4)NC(=O)C5CC5)C(=O)N; NC(=O)c1cn (nc1NC(=O)C2CC2)[C@]3(CCN(C[C@H]3F)Cc4cc c(cc4)c5ccccc5)CC#N; NC(=O)c1cn(nc1NC(=O )C2CC2)[C]3(CCN(C[CH]3F)Cc4ccc(cc4)c5ccc cc5)CC#N; c1ccc(cc1)c2ccc(cc2)CN3CC[C@]( [C@@H](C3)F)(CC#N)n4cc(c(n4)NC(=O)C5CC5) C(=O)N |
1-[(3~{R},4~{R})-4-(cyanomethyl)-3-fluoranyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide |
| 30955 |  KHF CHEMBL3976807 DB14946 |
4 | C29 H32 F3 N5 O6 S | InChI=1S/C29H32F3N5O6S/c1 -17-15-20(37-26(40)34-24( 38)27(37,3)4)16-18(2)22(1 7)9-14-44(41,42)36-12-10- 28(11-13-36)25(39)33-23(3 5-28)19-5-7-21(8-6-19)43- 29(30,31)32/h5-8,15-16H,9 -14H2,1-4H3,(H,33,35,39)( H,34,38,40); LDZJFVOUPUFOHX-UHFFFAOYSA-N |
Cc1cc(cc(c1CCS(=O)(=O)N2CCC3(CC2)C(=O)NC (=N3)c4ccc(cc4)OC(F)(F)F)C)N5C(=O)NC(=O) C5(C)C; Cc1cc(cc(C)c1CC[S](=O)(=O)N2CCC3 (CC2)N=C(NC3=O)c4ccc(OC(F)(F)F)cc4)N5C(= O)NC(=O)C5(C)C |
PCO-371; 1-[3,5-dimethyl-4-[2-[[4-oxidanylidene-2-[4-(trifluoromethyloxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-5,5-dimethyl-imidazolidine-2,4-dione |
| 30956 |  KHG |
2 | C24 H34 N2 O | InChI=1S/C24H34N2O/c1-22- 11-17-12-23(14-22,18-5-3- 2-4-6-18)16-24(13-17,15-2 2)21(27)26-20-9-7-19(25)8 -10-20/h2-6,17,19-20H,7-1 6,25H2,1H3,(H,26,27)/t17- ,19-,20-,22+,23+,24-/m0/s 1; TZNRCHUCVIMHIH-UCWUHLBISA-N |
C[C]12C[CH]3C[C](C1)(C[C](C3)(C2)c4ccccc 4)C(=O)N[CH]5CC[CH](N)CC5; c1ccc(cc1)C43 CC2(CC(C)(CC(C2)C3)C4)C(NC5CCC(N)CC5)=O; C[C@]12C[C@@H]3C[C@](C1)(C[C@@](C3)(C2) c4ccccc4)C(=O)N[C@H]5CC[C@H](N)CC5; CC12 CC3CC(C1)(CC(C3)(C2)C(=O)NC4CCC(CC4)N)c5 ccccc5; C[C@@]12C[C@H]3C[C@@](C1)(C[C@]( C3)(C2)C(=O)NC4CCC(CC4)N)c5ccccc5 |
(1S,3R,5R,7S)-N-(trans-4-aminocyclohexyl)-3-methyl-5-phenyltricyclo[3.3.1.1~3,7~]decane-1-carboxamide |
| 30957 |  KHH |
2 | C22 H24 F2 N6 O4 | InChI=1S/C22H24F2N6O4/c1- 3-13-8-16(23)14(9-17(13)3 1)10-29-7-5-22(4-6-25,18( 24)12-29)30-11-15(19(26)3 2)20(28-30)27-21(33)34-2/ h3,8-9,11,18,31H,1,4-5,7, 10,12H2,2H3,(H2,26,32)(H, 27,28,33)/t18-,22+/m1/s1; KNQPQNPPLBJXJR-GCJKJVERSA-N |
COC(=O)Nc1c(cn(n1)[C@]2(CCN(C[C@H]2F)Cc3 cc(c(cc3F)C=C)O)CC#N)C(=O)N; COC(=O)Nc1n n(cc1C(N)=O)[C@]2(CCN(C[C@H]2F)Cc3cc(O)c (C=C)cc3F)CC#N; COC(=O)Nc1nn(cc1C(N)=O)[ C]2(CCN(C[CH]2F)Cc3cc(O)c(C=C)cc3F)CC#N; COC(=O)Nc1c(cn(n1)C2(CCN(CC2F)Cc3cc(c(c c3F)C=C)O)CC#N)C(=O)N |
methyl ~{N}-[4-aminocarbonyl-1-[(3~{R},4~{R})-4-(cyanomethyl)-1-[(4-ethenyl-2-fluoranyl-5-oxidanyl-phenyl)methyl]-3-fluoranyl-piperidin-4-yl]pyrazol-3-yl]carbamate |
| 30958 |  KHI |
4 | C21 H24 Cl N5 | InChI=1S/C21H24ClN5/c1-26 (2)21-17-13-16(22)7-8-18( 17)24-19(25-21)9-6-15-10- 12-27(14-15)20-5-3-4-11-2 3-20/h3-5,7-8,11,13,15H,6 ,9-10,12,14H2,1-2H3; CIILBFUZQKWWFQ-UHFFFAOYSA-N |
CN(C)c1c2cc(ccc2nc(n1)CCC3CCN(C3)c4ccccn 4)Cl; CN(C)c1c2cc(ccc2nc(n1)CC[C@H]3CCN( C3)c4ccccn4)Cl; CN(C)c1nc(nc2ccc(Cl)cc21 )CCC1CCN(C1)c1ncccc1; CN(C)c1nc(CC[CH]2C CN(C2)c3ccccn3)nc4ccc(Cl)cc14; CN(C)c1nc (CC[C@H]2CCN(C2)c3ccccn3)nc4ccc(Cl)cc14 |
6-chloro-N,N-dimethyl-2-{2-[(3S)-1-(pyridin-2-yl)pyrrolidin-3-yl]ethyl}quinazolin-4-amine |
| 30959 |  KHJ CHEMBL74469 ZINC000003861781 |
5 | C12 H14 N2 | InChI=1S/C12H14N2/c1-13-7 -3-11(4-8-13)12-5-9-14(2) 10-6-12/h3-10H,1-2H3/q+2; INFDPOAKFNIJBF-UHFFFAOYSA-N |
C[n+]1ccc(cc1)c2cc[n+](cc2)C; C[n+]1ccc( cc1)c2cc[n+](C)cc2; C[n+]2ccc(c1cc[n+](c c1)C)cc2 |
1,1'-dimethyl-4,4'-bipyridin-1-ium |
| 30960 |  KHK |
0 | C42 H25 N9 O2 Ru | InChI=1S/C18H9N5O2.2C12H8 N2.Ru/c24-23(25)10-5-6-13 -14(9-10)22-18-12-4-2-8-2 0-16(12)15-11(17(18)21-13 )3-1-7-19-15;2*1-3-9-5-6- 10-4-2-8-14-12(10)11(9)13 -7-1;/h1-9H;2*1-8H;; RISFCRNHHKRLCH-UHFFFAOYSA-N |
c1cc2c(cc1N(=O)=O)nc3c(n2)C4=CC=C[N]5=C4 C6=[N]([Ru]578([N]9=CC=Cc1c9c2c(cc1)C=CC =[N]72)[N]1=CC=Cc2c1c1c(cc2)C=CC=[N]81)C =CC=C36; [Ru].O=[N](=O)c1ccc2nc3c4cccnc4 c5ncccc5c3nc2c1.c6cnc7c(c6)ccc8cccnc78.c 9cnc%10c(c9)ccc%11cccnc%10%11 |
Ruthenium (bis-(phenanthroline)) (11-nitro-dipyridophenazine) |
| 30961 |  KHL CHEMBL5412147 |
1 | C28 H34 N14 O8 | InChI=1S/C28H34N14O8/c29- 22-16-24(36-9-34-22)41(11 -38-16)26-20(46)19(45)13( 50-26)7-40-5-1-2-14-39-17 -23(30)35-10-37-25(17)42( 14)27-21(47)18(44)12(49-2 7)6-33-28(48)32-4-3-31-15 (43)8-40/h9-13,18-21,26-2 7,44-47H,3-8H2,(H,31,43)( H2,29,34,36)(H2,30,35,37) (H2,32,33,48)/t12-,13-,18 -,19-,20-,21-,26-,27-/m1/ s1; SLVFONSSAAMYJB-GMIOVBLFSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN4CC#Cc5nc 6c(ncnc6n5C7C(C(C(O7)CNC(=O)NCCNC(=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(ncnc6n 5[C@H]7[C@@H]([C@@H]([C@H](O7)CNC(=O)NCC NC(=O)C4)O)O)N)O)O)N; Nc1ncnc2n(cnc12)[C H]3O[CH](CN4CC#Cc5nc6c(N)ncnc6n5[CH]7O[C H](CNC(=O)NCCNC(=O)C4)[CH](O)[CH]7O)[CH] (O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H] (CN4CC#Cc5nc6c(N)ncnc6n5[C@@H]7O[C@H](CN C(=O)NCCNC(=O)C4)[C@@H](O)[C@H]7O)[C@@H] (O)[C@H]3O |
(1~{R},24~{R},25~{S},26~{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-25,26-bis(oxidanyl)-27-oxa-2,4,6,9,14,17,20,22-octazatetracyclo[22.2.1.0^{2,10}.0^{3,8}]heptacosa-3(8),4,6,9-tetraen-11-yne-16,21-dione |
| 30962 |  KHM CHEMBL4096573 |
4 | C20 H20 N4 O4 | InChI=1S/C20H20N4O4/c25-1 7-10-16(12-6-2-1-3-7-12)2 2-18-14(11-21-24(17)18)19 (26)23-15-9-5-4-8-13(15)2 0(27)28/h1-3,6-7,10-11,13 ,15,25H,4-5,8-9H2,(H,23,2 6)(H,27,28)/t13-,15+/m1/s 1; PHGTYMRDHDEHLI-HIFRSBDPSA-N |
c1ccc(cc1)c2cc(n3c(n2)c(cn3)C(=O)NC4CCCC C4C(=O)O)O; OC(=O)[C@@H]1CCCC[C@@H]1NC(= O)c2cnn3c(O)cc(nc23)c4ccccc4; c1ccccc1c4 cc(O)n2c(c(cn2)C(NC3CCCCC3C(O)=O)=O)n4; c1ccc(cc1)c2cc(n3c(n2)c(cn3)C(=O)N[C@H]4 CCCC[C@H]4C(=O)O)O; OC(=O)[CH]1CCCC[CH]1 NC(=O)c2cnn3c(O)cc(nc23)c4ccccc4 |
(1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid |
| 30963 |  KHN |
0 | C42 H26 N9 O2 Ru | InChI=1S/C18H10N5O2.2C12H 8N2.Ru/c24-23(25)13-7-1-6 -12-18(13)22-17-11-5-3-9- 20-15(11)14-10(16(17)21-1 2)4-2-8-19-14;2*1-3-9-5-6 -10-4-2-8-14-12(10)11(9)1 3-7-1;/h1-9,24H;2*1-8H;; RRLMHIVRUDSXHL-UHFFFAOYSA-N |
[Ru].[OH-][N+](=O)c1cccc2nc3c4cccnc4c5nc ccc5c3nc12.c6cnc7c(c6)ccc8cccnc78.c9cnc% 10c(c9)ccc%11cccnc%10%11; c1cc2c(c(c1)[N +](=O)[OH-])nc3c4c5c6c(c3n2)C=CC=[N]6[Ru ]78([N]5=CC=C4)([N]9=C1C(=CC=C9)C=CC2=CC =C[N]7=C21)[N]1=C2C(=CC=C1)C=CC1=CC=C[N] 8=C12 |
Ruthenium (bis-(phenanthroline)) (10-nitro-dipyridophenazine) |
| 30964 |  KHP DB03196 ZINC000006093332 |
5 | C11 H13 N O7 | InChI=1S/C11H13NO7/c13-5- 8-9(14)10(15)11(19-8)18-7 -3-1-6(2-4-7)12(16)17/h1- 4,8-11,13-15H,5H2/t8-,9-, 10+,11+/m0/s1; DUYYBTBDYZXISX-UKKRHICBSA-N |
c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C@H ]([C@@H](O2)CO)O)O; OC[CH]1O[CH](Oc2ccc( cc2)[N+]([O-])=O)[CH](O)[CH]1O; OC[C@@H] 1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O )[C@H]1O; [O-][N+](=O)c2ccc(OC1OC(C(O)C1 O)CO)cc2; c1cc(ccc1[N+](=O)[O-])OC2C(C(C (O2)CO)O)O |
4-nitrophenyl alpha-L-arabinofuranoside; 2-HYDROXYMETHYL-5-(4-NITRO-PHENOXY)-TETRAHYDRO-FURAN-3,4-DIOL; 4-NITROPHENYL-ARA; 4-nitrophenyl alpha-L-arabinoside; 4-nitrophenyl L-arabinoside; 4-nitrophenyl arabinoside |
| 30965 |  KHQ CHEMBL4435393 |
1 | C28 H31 F3 N8 O | InChI=1S/C28H31F3N8O/c1-1 8(37-8-10-38(11-9-37)26(4 0)14-28(29,30)31)20-6-7-3 2-25(13-20)36-27-34-23-5- 4-21(12-24(23)35-27)22-15 -33-39(17-22)16-19-2-3-19 /h4-7,12-13,15,17-19H,2-3 ,8-11,14,16H2,1H3,(H2,32, 34,35,36)/t18-/m1/s1; WEFRCKPVMWDRAK-GOSISDBHSA-N |
C[C@H](c1ccnc(c1)Nc2[nH]c3ccc(cc3n2)c4cn n(c4)CC5CC5)N6CCN(CC6)C(=O)CC(F)(F)F; CC (c1ccnc(c1)Nc2[nH]c3ccc(cc3n2)c4cnn(c4)C C5CC5)N6CCN(CC6)C(=O)CC(F)(F)F; C[CH](N1 CCN(CC1)C(=O)CC(F)(F)F)c2ccnc(Nc3[nH]c4c cc(cc4n3)c5cnn(CC6CC6)c5)c2; C[C@@H](N1C CN(CC1)C(=O)CC(F)(F)F)c2ccnc(Nc3[nH]c4cc c(cc4n3)c5cnn(CC6CC6)c5)c2 |
1-[4-[(1~{R})-1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-tris(fluoranyl)propan-1-one |
| 30966 |  KHR |
1 | C21 H20 F N5 O4 S | InChI=1S/C21H20FN5O4S/c1- 13-10-19(24-12-15-6-8-23- 9-7-15)27-21(25-13)20(14( 2)26-27)16-4-5-17(30-3)18 (11-16)31-32(22,28)29/h4- 11,24H,12H2,1-3H3; GIEBWLKAVFAUAV-UHFFFAOYSA-N |
COc1ccc(cc1O[S](F)(=O)=O)c2c(C)nn3c(NCc4 ccncc4)cc(C)nc23; Cc1cc(n2c(n1)c(c(n2)C) c3ccc(c(c3)OS(=O)(=O)F)OC)NCc4ccncc4 |
3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-2,5-dimethyl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine |
| 30967 |  KHS CHEMBL4594004 |
28 | C18 H18 Cl F3 N2 O3 S2 | InChI=1S/C18H18ClF3N2O3S2 /c1-17(2,16(25)23-9-10-28 -14-6-4-3-5-13(14)19)29(2 6,27)15-8-7-12(11-24-15)1 8(20,21)22/h3-8,11H,9-10H 2,1-2H3,(H,23,25); OUZIIFOEMPAZKX-UHFFFAOYSA-N |
CC(C)(C(=O)NCCSc1ccccc1Cl)[S](=O)(=O)c2c cc(cn2)C(F)(F)F; CC(C)(C(=O)NCCSc1ccccc1 Cl)S(=O)(=O)c2ccc(cn2)C(F)(F)F; Clc1cccc c1SCCNC(=O)C(C)(C)S(=O)(=O)c2ccc(cn2)C(F )(F)F |
N-{2-[(2-chlorophenyl)sulfanyl]ethyl}-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}propanamide |
| 30968 |  KHT |
1 | C25 H26 F3 N7 O2 | InChI=1S/C25H26F3N7O2/c26 -25(27,28)13-22(36)35-9-7 -34(8-10-35)15-17-5-6-29- 21(11-17)33-24-31-19-4-3- 18(12-20(19)32-24)23(37)3 0-14-16-1-2-16/h1,3-6,11- 12H,2,7-10,13-15H2,(H,30, 37)(H2,29,31,32,33); FPRFVGAHHDDSJS-UHFFFAOYSA-N |
FC(F)(F)CC(=O)N1CCN(CC1)Cc2ccnc(Nc3[nH]c 4ccc(cc4n3)C(=O)NCC5=CC5)c2; c1cc2c(cc1C (=O)NCC3=CC3)nc([nH]2)Nc4cc(ccn4)CN5CCN( CC5)C(=O)CC(F)(F)F |
~{N}-(cyclopropen-1-ylmethyl)-2-[[4-[[4-[3,3,3-tris(fluoranyl)propanoyl]piperazin-1-yl]methyl]pyridin-2-yl]amino]-1~{H}-benzimidazole-5-carboxamide |
| 30969 |  KHU |
4 | C21 H16 F N5 O2 | InChI=1S/C21H16FN5O2/c1-1 4(28)24-15-5-4-6-16(13-15 )26-12-10-20(29)21(25-26) 19-9-11-23-27(19)18-8-3-2 -7-17(18)22/h2-13H,1H3,(H ,24,28); UROQMGYHXBJWAK-UHFFFAOYSA-N |
CC(=O)Nc1cccc(c1)N1C=CC(=O)C(=N1)c1ccnn1 c1ccccc1F; CC(=O)Nc1cccc(c1)N2C=CC(=O)C( =N2)c3ccnn3c4ccccc4F |
N-(3-{3-[1-(2-fluorophenyl)-1H-pyrazol-5-yl]-4-oxopyridazin-1(4H)-yl}phenyl)acetamide |
| 30970 |  KHW |
1 | C12 H18 N6 | InChI=1S/C12H18N6/c1-2-6- 11(14-13)12-15-16-17-18(1 2)9-10-7-4-3-5-8-10/h3-5, 7-8,11,14H,2,6,9,13H2,1H3 /t11-/m1/s1; RXFMIKHNJVMPGC-LLVKDONJSA-N |
CCCC(c1nnnn1Cc2ccccc2)NN; CCC[C@H](c1nnn n1Cc2ccccc2)NN; CCC[CH](NN)c1nnnn1Cc2ccc cc2; CCC[C@@H](NN)c1nnnn1Cc2ccccc2 |
[(1~{R})-1-[1-(phenylmethyl)-1,2,3,4-tetrazol-5-yl]butyl]diazane |
| 30971 |  KHX CHEMBL5433134 |
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)8-39-4-1-2-14-38-18 -24(30)34-10-36-26(18)41( 14)28-22(47)19(44)12(48-2 8)7-32-16(43)6-15(42)31-3 -5-39/h9-13,19-22,27-28,4 4-47H,3-8H2,(H,31,42)(H,3 2,43)(H2,29,33,35)(H2,30, 34,36)/t12-,13-,19-,20-,2 1-,22-,27-,28-/m1/s1; PMOGMPCPFUCJNQ-QJYUSYPVSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CN4CCNC(=O)CC (=O)NC[CH]5O[CH]([CH](O)[CH]5O)n6c(nc7c( N)ncnc67)C#CC4)[CH](O)[CH]3O; c1nc(c2c(n 1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN4 CCNC(=O)CC(=O)NC[C@@H]5[C@H]([C@H]([C@@H ](O5)n6c(nc7c6ncnc7N)C#CC4)O)O)O)O)N; Nc 1ncnc2n(cnc12)[C@@H]3O[C@H](CN4CCNC(=O)C C(=O)NC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6c (nc7c(N)ncnc67)C#CC4)[C@@H](O)[C@H]3O; c 1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN4CCNC(=O)C C(=O)NCC5C(C(C(O5)n6c(nc7c6ncnc7N)C#CC4) O)O)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-18,20-dione |
| 30972 |  KHY CHEMBL4466272 |
2 | C29 H28 Cl F6 N5 O2 | InChI=1S/C29H28ClF6N5O2/c 1-16-38-14-24(40(16)2)27( 42,19-6-9-37-23(13-19)29( 34,35)36)18-4-5-22-20(12- 18)25(30)21(26(39-22)43-3 )15-41-10-7-17(8-11-41)28 (31,32)33/h4-6,9,12-14,17 ,42H,7-8,10-11,15H2,1-3H3 /t27-/m0/s1; SXCAASBRTBWENF-MHZLTWQESA-N |
Cc1ncc(n1C)C(c2ccc3c(c2)c(c(c(n3)OC)CN4C CC(CC4)C(F)(F)F)Cl)(c5ccnc(c5)C(F)(F)F)O ; COc1nc2ccc(cc2c(Cl)c1CN3CCC(CC3)C(F)(F )F)[C@](O)(c4ccnc(c4)C(F)(F)F)c5cnc(C)n5 C; c32c(c(CN1CCC(CC1)C(F)(F)F)c(nc2ccc(c 3)C(c4cnc(C)n4C)(O)c5ccnc(c5)C(F)(F)F)OC )Cl; Cc1ncc(n1C)[C@](c2ccc3c(c2)c(c(c(n3 )OC)CN4CCC(CC4)C(F)(F)F)Cl)(c5ccnc(c5)C( F)(F)F)O; COc1nc2ccc(cc2c(Cl)c1CN3CCC(CC 3)C(F)(F)F)[C](O)(c4ccnc(c4)C(F)(F)F)c5c nc(C)n5C |
(S)-(4-chloro-2-methoxy-3-{[4-(trifluoromethyl)piperidin-1-yl]methyl}quinolin-6-yl)(1,2-dimethyl-1H-imidazol-5-yl)[2-(trifluoromethyl)pyridin-4-yl]methanol |
| 30973 |  KHZ |
1 | C2 H6 N6 | InChI=1S/C2H6N6/c3-4-1-2- 5-7-8-6-2/h4H,1,3H2,(H,5, 6,7,8); LKTRPEVOGNHGTR-UHFFFAOYSA-N |
NNCc1[nH]nnn1; C(c1[nH]nnn1)NN | 1~{H}-1,2,3,4-tetrazol-5-ylmethyldiazane |
| 30974 |  KI0 |
1 | C25 H24 N2 O5 | InChI=1S/C25H24N2O5/c1-14 -17(23(30)22-19(28)10-7-1 1-20(22)29)12-13-18-21(14 )24(31)27(25(32)26(18)3)1 5(2)16-8-5-4-6-9-16/h4-6, 8-9,12-13,15,28H,7,10-11H 2,1-3H3/t15-/m0/s1; RHQXKIXRULZELB-HNNXBMFYSA-N |
Cc1c(ccc2c1C(=O)N(C(=O)N2C)C(C)c3ccccc3) C(=O)C4=C(CCCC4=O)O; C[C@H](N1C(=O)N(C)c 2ccc(c(C)c2C1=O)C(=O)C3=C(O)CCCC3=O)c4cc ccc4; C[CH](N1C(=O)N(C)c2ccc(c(C)c2C1=O) C(=O)C3=C(O)CCCC3=O)c4ccccc4; Cc1c(ccc2c 1C(=O)N(C(=O)N2C)[C@@H](C)c3ccccc3)C(=O) C4=C(CCCC4=O)O |
1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-[(1S)-1-phenylethyl]quinazoline-2,4-dione |
| 30975 |  KI1 ZINC000098209075 |
1 | C15 H17 Cl F3 N O2 S | InChI=1S/C15H17ClF3NO2S/c 16-12-2-1-10(9-11(12)15(1 7,18)19)14(22)4-6-20(7-5- 14)13(21)3-8-23/h1-2,9,22 -23H,3-8H2; STKPEUISNQZVRV-UHFFFAOYSA-N |
c1cc(c(cc1C2(CCN(CC2)C(=O)CCS)O)C(F)(F)F )Cl; OC1(CCN(CC1)C(=O)CCS)c2ccc(Cl)c(c2) C(F)(F)F; O=C(N2CCC(O)(c1ccc(Cl)c(c1)C(F )(F)F)CC2)CCS |
1-{4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl}-3-sulfanylpropan-1-one |
| 30976 |  KI2 DB08041 ZINC000013354101 |
0 | C18 H19 N O5 | InChI=1S/C18H19NO5/c20-16 (17(21)22)15(11-13-7-3-1- 4-8-13)19-18(23)24-12-14- 9-5-2-6-10-14/h1-10,15-16 ,20H,11-12H2,(H,19,23)(H, 21,22)/t15-,16+/m0/s1; JXJYTERRLRAUSF-JKSUJKDBSA-N |
c1ccc(cc1)C[C@@H]([C@H](C(=O)O)O)NC(=O)O Cc2ccccc2; O[CH]([CH](Cc1ccccc1)NC(=O)OC c2ccccc2)C(O)=O; O=C(O)C(O)C(NC(=O)OCc1c cccc1)Cc2ccccc2; O[C@H]([C@H](Cc1ccccc1) NC(=O)OCc2ccccc2)C(O)=O; c1ccc(cc1)CC(C( C(=O)O)O)NC(=O)OCc2ccccc2 |
3-BENZYLOXYCARBONYLAMINO-2-HYDROXY-4-PHENYL-BUTYRIC ACID |
| 30977 |  KI3 CHEMBL5492540 ZINC000009065200 |
3 | C15 H12 N2 O2 S | InChI=1S/C15H12N2O2S/c1-8 -7-10(18)17-15-11(8)12(16 )14(20-15)13(19)9-5-3-2-4 -6-9/h2-7H,16H2,1H3,(H,17 ,18); PNCPOBGZUHFDDF-UHFFFAOYSA-N |
Cc1cc(nc2c1c(c(s2)C(=O)c3ccccc3)N)O; Oc1 nc2c(c(c1)C)c(c(s2)C(c3ccccc3)=O)N; Cc1c c(O)nc2sc(c(N)c12)C(=O)c3ccccc3 |
3-amino-2-benzoyl-4-methylthieno[2,3-b]pyridin-6-ol |
| 30978 |  KI4 |
1 | C22 H18 N8 O | InChI=1S/C22H18N8O/c1-29- 12-18(21(28-29)25-17-10-2 3-14-24-11-17)22(31)26-16 -6-4-5-15(9-16)19-13-30-8 -3-2-7-20(30)27-19/h2-14H ,1H3,(H,25,28)(H,26,31); BRDFXUKUYCJISF-UHFFFAOYSA-N |
Cn1cc(C(=O)Nc2cccc(c2)c3cn4ccccc4n3)c(Nc 5cncnc5)n1; Cn1cc(c(n1)Nc2cncnc2)C(=O)Nc 3cccc(c3)c4cn5ccccc5n4; Cn1cc(c(Nc2cncnc 2)n1)C(=O)Nc1cc(ccc1)c1cn2ccccc2n1 |
N-{3-[(4R)-imidazo[1,2-a]pyridin-2-yl]phenyl}-1-methyl-3-[(pyrimidin-5-yl)amino]-1H-pyrazole-4-carboxamide |
| 30979 |  KI5 ZINC000003900931 |
1 | C8 H12 N2 O S | InChI=1S/C8H12N2OS/c1-6-5 -7(2)10-8(9-6)12-4-3-11/h 5,11H,3-4H2,1-2H3; DSRGZRHOYJEVPF-UHFFFAOYSA-N |
S(c1nc(cc(n1)C)C)CCO; Cc1cc(nc(n1)SCCO)C ; Cc1cc(C)nc(SCCO)n1 |
2-(4,6-DIMETHYLPYRIMIDIN-2-YL)SULFANYLETHANOL |
| 30980 |  KI7 |
1 | C22 H20 F2 N4 O7 S2 | InChI=1S/C22H20F2N4O7S2/c 1-13-10-20(25-12-15-4-7-1 7(8-5-15)34-36(23,29)30)2 8-22(26-13)21(14(2)27-28) 16-6-9-18(33-3)19(11-16)3 5-37(24,31)32/h4-11,25H,1 2H2,1-3H3; QRZXRBNRQIPFIW-UHFFFAOYSA-N |
Cc1cc(n2c(n1)c(c(n2)C)c3ccc(c(c3)OS(=O)( =O)F)OC)NCc4ccc(cc4)OS(=O)(=O)F; COc1ccc (cc1O[S](F)(=O)=O)c2c(C)nn3c(NCc4ccc(O[S ](F)(=O)=O)cc4)cc(C)nc23 |
3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine |
| 30981 |  KI8 ZINC000002434492 |
4 | C24 H24 N4 O2 S | InChI=1S/C24H24N4O2S/c1-1 7-19-16-22(31-24(19)28(25 -17)18-8-4-3-5-9-18)23(29 )27-14-12-26(13-15-27)20- 10-6-7-11-21(20)30-2/h3-1 1,16H,12-15H2,1-2H3; BWFNMEVYLTWLDQ-UHFFFAOYSA-N |
COc1ccccc1N1CCN(CC1)C(=O)c1cc2c(C)nn(c3c cccc3)c2s1; Cc1c2cc(sc2n(n1)c3ccccc3)C(= O)N4CCN(CC4)c5ccccc5OC; COc1ccccc1N2CCN( CC2)C(=O)c3sc4n(nc(C)c4c3)c5ccccc5 |
[4-(2-methoxyphenyl)piperazin-1-yl](3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)methanone |
| 30982 |  KI9 ZINC000066156914 |
1 | C12 H4 Cl5 N O | InChI=1S/C12H4Cl5NO/c13-3 -1-4-6-7(15)8(16)9(17)12( 19)11(6)18-10(4)5(14)2-3/ h1-2,18-19H; AEMWOCRPUWTJCH-UHFFFAOYSA-N |
Oc1c(Cl)c(Cl)c(Cl)c2c1[nH]c3c(Cl)cc(Cl)c c23; Clc1c(O)c3c(c(Cl)c1Cl)c2cc(Cl)cc(Cl )c2n3; c1c(cc(c2c1c3c([nH]2)c(c(c(c3Cl)C l)Cl)O)Cl)Cl |
2,3,4,6,8-PENTACHLORO-9H-CARBAZOL-1-OL |
| 30983 |  KIA CHEMBL448515 ZINC000000137119 |
0 | C8 H8 O4 | InChI=1S/C8H8O4/c1-11-6-3 -5(9)4-7(12-2)8(6)10/h3-4 H,1-2H3; OLBNOBQOQZRLMP-UHFFFAOYSA-N |
COC1=CC(=O)C=C(C1=O)OC; COC1=CC(=O)C=C(O C)C1=O; O=C1C(OC)=CC(=O)C=C1OC |
2,6-dimethoxycyclohexa-2,5-diene-1,4-dione; 2,6-dimethoxy-p-benzoquinone |
| 30984 |  KIB ZINC000001681321 |
2 | C8 H10 O4 | InChI=1S/C8H10O4/c1-11-6- 3-5(9)4-7(12-2)8(6)10/h3- 4,9-10H,1-2H3; GXAVBFNRWXCOPY-UHFFFAOYSA-N |
COc1cc(cc(c1O)OC)O; O(c1cc(O)cc(OC)c1O)C ; COc1cc(O)cc(OC)c1O |
2,6-dimethoxybenzene-1,4-diol |
| 30985 |  KIC CHEMBL5437836 |
1 | C28 H35 N13 O9 | InChI=1S/C28H35N13O9/c29- 4-3-15(42)32-6-12-19(45)2 2(48)28(49-12)41-14(38-18 -24(31)34-10-36-26(18)41) 2-1-5-39(8-16(43)44)7-13- 20(46)21(47)27(50-13)40-1 1-37-17-23(30)33-9-35-25( 17)40/h9-13,19-22,27-28,4 5-48H,3-8,29H2,(H,32,42)( H,43,44)(H2,30,33,35)(H2, 31,34,36)/t12-,13-,19-,20 -,21-,22-,27-,28-/m1/s1; MESAVOLQOCRHDN-QJYUSYPVSA-N |
NCCC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(n c3c(N)ncnc23)C#CCN(C[CH]4O[CH]([CH](O)[C H]4O)n5cnc6c(N)ncnc56)CC(O)=O; NCCC(=O)N C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c( N)ncnc23)C#CCN(C[C@H]4O[C@H]([C@H](O)[C@ @H]4O)n5cnc6c(N)ncnc56)CC(O)=O; c1nc(c2c (n1)n(cn2)C3C(C(C(O3)CN(CC#Cc4nc5c(ncnc5 n4C6C(C(C(O6)CNC(=O)CCN)O)O)N)CC(=O)O)O) O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@ H]([C@H](O3)CN(CC#Cc4nc5c(ncnc5n4[C@H]6[ C@@H]([C@@H]([C@H](O6)CNC(=O)CCN)O)O)N)C C(=O)O)O)O)N |
2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(3-azanylpropanoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid |
| 30986 |  KID |
2 | C20 H23 Cl2 N5 O | InChI=1S/C20H23Cl2N5O/c1- 20(12-23)7-10-26(11-8-20) 19-24-27-9-6-14(17(27)18( 28)25(19)2)13-4-3-5-15(21 )16(13)22/h3-6,9H,7-8,10- 12,23H2,1-2H3; CURVWOSSQXPKOR-UHFFFAOYSA-N |
CC1(CCN(CC1)C2=Nn3ccc(c3C(=O)N2C)c4cccc( c4Cl)Cl)CN; CN1C(=O)c2n(ccc2c3cccc(Cl)c3 Cl)N=C1N4CCC(C)(CN)CC4 |
2-[4-(aminomethyl)-4-methyl-piperidin-1-yl]-5-[2,3-bis(chloranyl)phenyl]-3-methyl-pyrrolo[2,1-f][1,2,4]triazin-4-one |
| 30987 |  KIE |
3 | C14 H14 F N5 S | InChI=1S/C14H14FN5S/c1-3- 20(2)14-18-12-11(16-8-17- 12)13(19-14)21-10-6-4-9(1 5)5-7-10/h4-8H,3H2,1-2H3, (H,16,17,18,19); YHHMOYJBLDDZLY-UHFFFAOYSA-N |
CCN(C)c1nc(Sc2ccc(F)cc2)c3[nH]cnc3n1; CC N(C)c1nc2c(c(n1)Sc3ccc(cc3)F)[nH]cn2; Fc 1ccc(cc1)Sc1nc(nc2nc[NH]c12)N(C)CC |
N-ethyl-6-[(4-fluorophenyl)sulfanyl]-N-methyl-7H-purin-2-amine |
| 30988 |  KIF CHEMBL1233851 DB02742 ZINC000003795857 |
9 | C8 H12 N2 O6 | InChI=1S/C8H12N2O6/c11-1- 2-3(12)4(13)5(14)6-9-7(15 )8(16)10(2)6/h2-6,11-14H, 1H2,(H,9,15)/t2-,3-,4+,5+ ,6+/m1/s1; OIURYJWYVIAOCW-PQMKYFCFSA-N |
C(C1C(C(C(C2N1C(=O)C(=O)N2)O)O)O)O; OC[C @@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H]2NC(= O)C(=O)N12; O=C1C(=O)NC2N1C(C(O)C(O)C2O) CO; OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2NC( =O)C(=O)N12; C([C@@H]1[C@H]([C@@H]([C@@H ]([C@@H]2N1C(=O)C(=O)N2)O)O)O)O |
KIFUNENSINE |
| 30989 |  KIG CHEMBL5440918 |
1 | C27 H35 N13 O10 S | InChI=1S/C27H35N13O10S/c2 8-3-5-51(47,48)36-6-12-18 (43)21(46)27(49-12)40-14( 37-17-23(30)32-10-34-25(1 7)40)2-1-4-38(8-15(41)42) 7-13-19(44)20(45)26(50-13 )39-11-35-16-22(29)31-9-3 3-24(16)39/h9-13,18-21,26 -27,36,43-46H,3-8,28H2,(H ,41,42)(H2,29,31,33)(H2,3 0,32,34)/t12-,13-,18-,19- ,20-,21-,26-,27-/m1/s1; SKWARGWQQAOVGT-GMIOVBLFSA-N |
NCC[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O )n2c(nc3c(N)ncnc23)C#CCN(C[CH]4O[CH]([CH ](O)[CH]4O)n5cnc6c(N)ncnc56)CC(O)=O; NCC [S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H] 1O)n2c(nc3c(N)ncnc23)C#CCN(C[C@H]4O[C@H] ([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)CC(O) =O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CC#C c4nc5c(ncnc5n4C6C(C(C(O6)CNS(=O)(=O)CCN) O)O)N)CC(=O)O)O)O)N; c1nc(c2c(n1)n(cn2)[ C@H]3[C@@H]([C@@H]([C@H](O3)CN(CC#Cc4nc5 c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CN S(=O)(=O)CCN)O)O)N)CC(=O)O)O)O)N |
2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethylsulfonylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid |
| 30990 |  KIH |
1 | C23 H23 F N4 O5 S | InChI=1S/C23H23FN4O5S/c1- 14-11-21(25-13-16-5-8-18( 9-6-16)33-34(24,29)30)28- 23(26-14)22(15(2)27-28)17 -7-10-19(31-3)20(12-17)32 -4/h5-12,25H,13H2,1-4H3; OZQLERCMHNNAPP-UHFFFAOYSA-N |
Cc1cc(n2c(n1)c(c(n2)C)c3ccc(c(c3)OC)OC)N Cc4ccc(cc4)OS(=O)(=O)F; COc1ccc(cc1OC)c2 c(C)nn3c(NCc4ccc(O[S](F)(=O)=O)cc4)cc(C) nc23 |
3-(3,4-dimethoxyphenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine |
| 30991 |  KII |
4 | C19 H17 N7 O | InChI=1S/C19H17N7O/c1-25- 12-14(13-6-9-20-10-7-13)1 8(24-25)19(27)22-17-11-16 (23-26(17)2)15-5-3-4-8-21 -15/h3-12H,1-2H3,(H,22,27 ); IRYCZIMTDZEPJM-UHFFFAOYSA-N |
Cn1cc(c2ccncc2)c(n1)C(=O)Nc3cc(nn3C)c4cc ccn4; Cn1nc(cc1NC(=O)c1nn(C)cc1c1ccncc1) c1ncccc1; Cn1cc(c(n1)C(=O)Nc2cc(nn2C)c3c cccn3)c4ccncc4 |
1-methyl-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-4-(pyridin-4-yl)-1H-pyrazole-3-carboxamide |
| 30992 |  KIJ ZINC000098209076 |
1 | C13 H9 N O7 | InChI=1S/C13H9NO7/c15-10- 4-7(13(17)18)5-11(12(10)1 6)21-9-3-1-2-8(6-9)14(19) 20/h1-6,15-16H,(H,17,18); GEHZMCJZQSUKMY-UHFFFAOYSA-N |
OC(=O)c1cc(O)c(O)c(Oc2cccc(c2)[N+]([O-]) =O)c1; [O-][N+](=O)c2cccc(Oc1cc(cc(O)c1O )C(=O)O)c2; c1cc(cc(c1)Oc2cc(cc(c2O)O)C( =O)O)[N+](=O)[O-] |
3,4-dihydroxy-5-(3-nitrophenoxy)benzoic acid |
| 30993 |  KIK ZINC000116725649 |
8 | C5 H9 N O2 | InChI=1S/C5H9NO2/c1-2-5(8 )4(6)3-7/h2,4,7H,1,3,6H2/ t4-/m0/s1; UCJPATVGPSMUQX-BYPYZUCNSA-N |
C=CC(=O)[C@H](CO)N; C=CC(=O)C(CO)N; N[C@ @H](CO)C(=O)C=C; N[CH](CO)C(=O)C=C |
(4~{S})-4-azanyl-5-oxidanyl-pent-1-en-3-one |
| 30994 |  KIM DB08042 ZINC000019870407 |
1 | C22 H24 N6 O3 | InChI=1S/C22H24N6O3/c1-13 -16-7-6-15(12-17(16)27-26 -13)28(2)20-8-9-23-22(25- 20)24-14-10-18(29-3)21(31 -5)19(11-14)30-4/h6-12H,1 -5H3,(H,26,27)(H,23,24,25 ); FLXGQDHYCWXTAI-UHFFFAOYSA-N |
Cc1c2ccc(cc2[nH]n1)N(C)c3ccnc(n3)Nc4cc(c (c(c4)OC)OC)OC; COc1cc(Nc2nccc(n2)N(C)c3 ccc4c([nH]nc4C)c3)cc(OC)c1OC; O(c1cc(cc( OC)c1OC)Nc2nccc(n2)N(c3ccc4c(c3)nnc4C)C) C |
N~4~-methyl-N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine |
| 30995 |  KIN CHEMBL1233853 DB08043 ZINC000034778315 |
1 | C19 H14 F3 N3 O2 | InChI=1S/C19H14F3N3O2/c20 -19(21,22)13-2-1-3-15(12- 13)25-18(26)24-14-4-6-16( 7-5-14)27-17-8-10-23-11-9 -17/h1-12H,(H2,24,25,26); DDDLGNOZDKDSEG-UHFFFAOYSA-N |
FC(F)(F)c1cccc(NC(=O)Nc2ccc(Oc3ccncc3)cc 2)c1; c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Oc3ccn cc3)C(F)(F)F; FC(F)(F)c1cccc(c1)NC(=O)Nc 3ccc(Oc2ccncc2)cc3 |
1-[4-(PYRIDIN-4-YLOXY)PHENYL]-3-[3-(TRIFLUOROMETHYL)PHENYL]UREA |
| 30996 |  KIO CHEMBL5400827 |
1 | C27 H31 N13 O8 | InChI=1S/C27H31N13O8/c28- 22-16-24(34-8-32-22)39(10 -36-16)26-20(45)19(44)12( 48-26)6-38-3-1-2-13-37-17 -23(29)33-9-35-25(17)40(1 3)27-21(46)18(43)11(47-27 )4-30-14(41)5-31-15(42)7- 38/h8-12,18-21,26-27,43-4 6H,3-7H2,(H,30,41)(H,31,4 2)(H2,28,32,34)(H2,29,33, 35)/t11-,12-,18-,19-,20-, 21-,26-,27-/m1/s1; PTXCAMBXJMFPQL-WNZAMUCISA-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)CNC(=O)C4)O)O)N) O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CN4CC# Cc5nc6c(N)ncnc6n5[CH]7O[CH](CNC(=O)CNC(= O)C4)[CH](O)[CH]7O)[CH](O)[CH]3O; Nc1ncn c2n(cnc12)[C@@H]3O[C@H](CN4CC#Cc5nc6c(N) ncnc6n5[C@@H]7O[C@H](CNC(=O)CNC(=O)C4)[C @@H](O)[C@H]7O)[C@@H](O)[C@H]3O; c1nc(c2 c(n1)n(cn2)C3C(C(C(O3)CN4CC#Cc5nc6c(ncnc 6n5C7C(C(C(O7)CNC(=O)CNC(=O)C4)O)O)N)O)O )N |
(1~{R},22~{R},23~{S},24~{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-23,24-bis(oxidanyl)-25-oxa-2,4,6,9,14,17,20-heptazatetracyclo[20.2.1.0^{2,10}.0^{3,8}]pentacosa-3(8),4,6,9-tetraen-11-yne-16,19-dione |
| 30997 |  KIP ZINC000008214423 |
4 | C24 H51 N O7 P | InChI=1S/C24H50NO7P/c1-5- 6-7-8-9-10-11-12-13-14-15 -16-17-18-24(27)30-21-23( 26)22-32-33(28,29)31-20-1 9-25(2,3)4/h23,26H,5-22H2 ,1-4H3/p+1/t23-/m1/s1; ASWBNKHCZGQVJV-HSZRJFAPSA-O |
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+ ](C)(C)C)O; CCCCCCCCCCCCCCCC(=O)OC[CH](O )CO[P](O)(=O)OCC[N+](C)(C)C; CCCCCCCCCCC CCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C) C)O; CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P ](O)(=O)OCC[N+](C)(C)C |
[(2~{R})-2-oxidanyl-3-[oxidanyl-[2-(trimethyl-$l^{5}-azanyl)ethoxy]phosphoryl]oxy-propyl] hexadecanoate |
| 30998 |  KIQ DB08044 ZINC000014950371 |
1 | C19 H17 F6 N5 O | InChI=1S/C19H17F6N5O/c20- 12-7-14(22)13(21)6-11(12) 10-2-1-9(5-15(10)26)17(31 )29-3-4-30-16(8-29)27-28- 18(30)19(23,24)25/h1,6-7, 10,15H,2-5,8,26H2/t10-,15 +/m1/s1; NVVSPGQEXMJZIR-BMIGLBTASA-N |
N[C@H]1CC(=CC[C@@H]1c2cc(F)c(F)cc2F)C(=O )N3CCn4c(C3)nnc4C(F)(F)F; c1c(c(cc(c1F)F )F)[C@H]2CC=C(C[C@@H]2N)C(=O)N3CCn4c(nnc 4C(F)(F)F)C3; Fc1cc(c(F)cc1F)C2C(N)CC(=C C2)C(=O)N4Cc3nnc(n3CC4)C(F)(F)F; c1c(c(c c(c1F)F)F)C2CC=C(CC2N)C(=O)N3CCn4c(nnc4C (F)(F)F)C3; N[CH]1CC(=CC[CH]1c2cc(F)c(F) cc2F)C(=O)N3CCn4c(C3)nnc4C(F)(F)F |
(1S,6R)-3-{[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]CARBONYL}-6-(2,4,5-TRIFLUOROPHENYL)CYCLOHEX-3-EN-1-AMINE |
| 30999 |  KIR |
14 | C43 H60 N2 O12 | InChI=1S/C43H60N2O12/c1-9 -11-13-21-31-42(6,7)38(50 )39(51)43(54,57-31)28(10- 2)40(52)44-23-17-16-19-26 (4)36(55-8)27(5)37-35(49) 34(48)30(56-37)20-15-12-1 4-18-25(3)33(47)32-29(46) 22-24-45-41(32)53/h9,11-2 2,24,27-28,30-31,34-39,48 -51,54H,10,23H2,1-8H3,(H, 44,52)(H2,45,46,53)/b11-9 -,14-12+,17-16+,20-15+,21 -13+,25-18+,26-19+/t27-,2 8-,30-,31+,34+,35+,36-,37 +,38+,39-,43-/m1/s1; HMSYAPGFKGSXAJ-PAHGNTJYSA-N |
CCC(C(=O)NCC=CC=C(C)C(C(C)C1C(C(C(O1)C=C C=CC=C(C)C(=O)C2=C(C=CNC2=O)O)O)O)OC)C3( C(C(C(C(O3)C=CC=CC)(C)C)O)O)O; CC[CH](C( =O)NCC=CC=C(C)[CH](OC)[CH](C)[CH]1O[CH]( C=CC=CC=C(C)C(=O)C2=C(O)C=CNC2=O)[CH](O) [CH]1O)[C]3(O)O[CH](C=CC=CC)C(C)(C)[CH]( O)[CH]3O; CC[C@H](C(=O)NC/C=C/C=C(C)/[C@ @H](OC)[C@@H](C)[C@@H]1O[C@H](/C=C/C=C/C =C(C)/C(=O)C2=C(O)C=CNC2=O)[C@H](O)[C@@H ]1O)[C@@]3(O)O[C@@H](\C=C\C=C/C)C(C)(C)[ C@@H](O)[C@H]3O; CC[C@H](C(=O)NC\C=C\C=C (/C)\[C@H]([C@@H](C)[C@H]1[C@H]([C@H]([C @H](O1)\C=C\C=C\C=C(/C)\C(=O)C2=C(C=CNC2 =O)O)O)O)OC)[C@@]3([C@@H]([C@@H](C([C@@H ](O3)\C=C\C=C/C)(C)C)O)O)O; O=C1NC=CC(O) =C1C(=O)\C(=C\C=C\C=C\C2OC(C(O)C2O)C(C)C (OC)C(=C\C=C\CNC(=O)C(CC)C3(O)OC(\C=C\C= C/C)C(C(O)C3O)(C)C)\C)C |
KIRROMYCIN; MOCIMYCIN; DELVOMYCIN; MYC-8003 |
| 31000 |  KIS |
4 | C26 H26 N4 O5 | InChI=1S/C26H26N4O5/c1-5- 33-25(31)23-17(3)29(15-27 -23)19-9-7-11-21(13-19)35 -22-12-8-10-20(14-22)30-1 6-28-24(18(30)4)26(32)34- 6-2/h7-16H,5-6H2,1-4H3; YVDZDIMTNKYKAP-UHFFFAOYSA-N |
O=C(OCC)c1ncn(c1C)c1cccc(c1)Oc1cccc(c1)n 1cnc(c1C)C(=O)OCC; CCOC(=O)c1ncn(c1C)c2c ccc(Oc3cccc(c3)n4cnc(C(=O)OCC)c4C)c2; CC OC(=O)c1c(n(cn1)c2cccc(c2)Oc3cccc(c3)n4c nc(c4C)C(=O)OCC)C |
diethyl 1,1'-[oxydi(3,1-phenylene)]bis(5-methyl-1H-imidazole-4-carboxylate) |