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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 40801 |  SE9 |
2 | C20 H17 F3 N4 O4 | InChI=1S/C20H17F3N4O4/c1- 31-14-9-11(5-7-24-14)6-8- 25-18(29)15-16(28)19(30)2 7-17(26-15)12-3-2-4-13(10 -12)20(21,22)23/h2-5,7,9- 10,28H,6,8H2,1H3,(H,25,29 )(H,26,27,30); CJUKCSPPUSTPJP-UHFFFAOYSA-N |
COc1cc(ccn1)CCNC(=O)C2=C(C(=O)NC(=N2)c3c ccc(c3)C(F)(F)F)O; COc1cc(CCNC(=O)C2=C(O )C(=O)NC(=N2)c3cccc(c3)C(F)(F)F)ccn1; OC 1=C(N=C(NC1=O)c1cccc(c1)C(F)(F)F)C(=O)NC Cc1ccnc(OC)c1 |
(2P)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide |
| 40802 |  SEA CHEMBL602 DB00847 |
0 | C2 H7 N S | InChI=1/C2H7NS/c3-1-2-4/h 4H,1-3H2; UFULAYFCSOUIOV-UHFFFAOYAX |
SCCN; C(CS)N; NCCS | THIOETHYLAMINE |
| 40803 |  SEB DB01973 ZINC000012501417 |
0 | C10 H13 N O5 S | InChI=1S/C10H13NO5S/c11-9 (10(12)13)6-16-17(14,15)7 -8-4-2-1-3-5-8/h1-5,9H,6- 7,11H2,(H,12,13)/t9-/m0/s 1; GCZVEKLTOLTWLM-VIFPVBQESA-N |
c1ccc(cc1)CS(=O)(=O)OCC(C(=O)O)N; O=C(O) C(N)COS(=O)(=O)Cc1ccccc1; c1ccc(cc1)CS(= O)(=O)OC[C@@H](C(=O)O)N; N[C@@H](CO[S](= O)(=O)Cc1ccccc1)C(O)=O; N[CH](CO[S](=O)( =O)Cc1ccccc1)C(O)=O |
O-BENZYLSULFONYL-SERINE |
| 40804 |  SEC CHEMBL109962 DB02345 |
6 | C3 H7 N O2 Se | InChI=1S/C3H7NO2Se/c4-2(1 -7)3(5)6/h2,7H,1,4H2,(H,5 ,6)/t2-/m0/s1; ZKZBPNGNEQAJSX-REOHCLBHSA-N |
O=C(O)C(N)C[SeH]; C(C(C(=O)O)N)[SeH]; C( [C@@H](C(=O)O)N)[SeH]; N[C@@H](C[SeH])C( O)=O; N[CH](C[SeH])C(O)=O |
SELENOCYSTEINE |
| 40805 |  SEE ZINC000198032391 |
1 | C3 H9 B N O6 | InChI=1S/C3H9BNO6/c5-2(3( 6)7)1-11-4(8,9)10/h2,8-10 H,1,5H2,(H,6,7)/q-1/t2-/m 0/s1; IVIUHRYRMDVYGR-REOHCLBHSA-N |
[B-](O)(O)(O)OC[C@@H](C(=O)O)N; [B-](O)( O)(O)OCC(C(=O)O)N; N[C@@H](CO[B-](O)(O)O )C(O)=O; O=C(O)C(N)CO[B-](O)(O)O; N[CH]( CO[B-](O)(O)O)C(O)=O |
trihydroxy(L-serinato-kappaO~3~)borate(1-) |
| 40806 |  SEF ZINC000098209397 |
1 | C20 H37 F N O4 P | InChI=1S/C20H37FNO4P/c1-3 -5-6-11-14-17-22-20(23)25 -18-15-12-9-7-8-10-13-16- 19-27(21,24)26-4-2/h1H,4- 19H2,2H3,(H,22,23)/t27-/m 1/s1; JFCFPSBLBVUKMV-HHHXNRCGSA-N |
CCO[P@](=O)(CCCCCCCCCCOC(=O)NCCCCCC#C)F; CCO[P@](F)(=O)CCCCCCCCCCOC(=O)NCCCCCC#C ; CCOP(=O)(CCCCCCCCCCOC(=O)NCCCCCC#C)F; FP(=O)(OCC)CCCCCCCCCCOC(=O)NCCCCCC#C; CC O[P](F)(=O)CCCCCCCCCCOC(=O)NCCCCCC#C |
ethyl (R)-{10-[(hept-6-yn-1-ylcarbamoyl)oxy]decyl}phosphonofluoridate |
| 40807 |  SEG CHEMBL11298 DB00133 |
0 | C3 H7 N O3 | InChI=1/C3H7NO3/c4-2(1-5) 3(6)7/h2,5H,1,4H2,(H,6,7) /t2-/m0/s1/f/h6H; MTCFGRXMJLQNBG-ODVHTPRODA |
N[CH](CO)C(O)=O; C(C(C(=O)O)N)O; N[C@@H] (CO)C(O)=O; O=C(O)C(N)CO; C([C@@H](C(=O) O)N)O |
HYDROXYALANINE |
| 40808 |  SEH DB04779 ZINC000012504511 |
1 | C10 H13 N O4 S2 | InChI=1S/C10H13NO4S2/c1-2 -16-10(11-15-17(12,13)14) 8-9-6-4-3-5-7-9/h3-7H,2,8 H2,1H3,(H,12,13,14)/b11-1 0-; VZFUNHITNWTQFU-KHPPLWFESA-N |
CCSC(Cc1ccccc1)=NO[S](O)(=O)=O; O=S(=O)( O)O\N=C(/SCC)Cc1ccccc1; CCS/C(=N\OS(=O)( =O)O)/Cc1ccccc1; CCSC(=NOS(=O)(=O)O)Cc1c cccc1; CCS\C(Cc1ccccc1)=N/O[S](O)(=O)=O |
S-BENZYL PHENYLACETOTHIOHYDROXIMATE-O-SULFATE; ETHYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE |
| 40809 |  SEI CHEMBL56852 ZINC000003922674 |
2 | C29 H37 F5 N4 O6 | InChI=1S/C29H37F5N4O6/c1- 16(2)21(23(39)28(30,31)29 (32,33)34)35-25(41)20-6-5 -11-38(20)27(43)22(17(3)4 )36-24(40)18-7-9-19(10-8- 18)26(42)37-12-14-44-15-1 3-37/h7-10,16-17,20-22H,5 -6,11-15H2,1-4H3,(H,35,41 )(H,36,40)/t20-,21-,22-/m 0/s1; XQAMVCHQGHAELT-FKBYEOEOSA-N |
CC(C)C(C(=O)C(C(F)(F)F)(F)F)NC(=O)C1CCCN 1C(=O)C(C(C)C)NC(=O)c2ccc(cc2)C(=O)N3CCO CC3; CC(C)[C@@H](C(=O)C(C(F)(F)F)(F)F)NC (=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)c 2ccc(cc2)C(=O)N3CCOCC3; O=C(c2ccc(C(=O)N C(C(=O)N1C(C(=O)NC(C(=O)C(F)(F)C(F)(F)F) C(C)C)CCC1)C(C)C)cc2)N3CCOCC3; CC(C)[CH] (NC(=O)c1ccc(cc1)C(=O)N2CCOCC2)C(=O)N3CC C[CH]3C(=O)N[CH](C(C)C)C(=O)C(F)(F)C(F)( F)F; CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)N2C COCC2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C(C)C )C(=O)C(F)(F)C(F)(F)F |
1-{3-METHYL-2-[4-(MORPHOLINE-4-CARBONYL)-BENZOYLAMINO]-BUTYRYL}-PYRROLIDINE-2-CARBOXYLIC ACID (3,3,4,4,4-PENTAFLUORO-1-ISOPROPYL-2-OXO-BUTYL)-AMIDE; MDL 101,146 |
| 40810 |  SEJ ZINC000001532588 |
2 | C5 H10 O5 | InChI=1S/C5H10O5/c6-2-1-1 0-5(9)4(8)3(2)7/h2-9H,1H2 /t2-,3-,4+,5-/m1/s1; SRBFZHDQGSBBOR-SQOUGZDYSA-N |
C1C(C(C(C(O1)O)O)O)O; O[CH]1CO[CH](O)[CH ](O)[CH]1O; C1[C@H]([C@H]([C@@H]([C@@H]( O1)O)O)O)O; O[C@@H]1CO[C@@H](O)[C@@H](O) [C@@H]1O |
beta-D-arabinopyranose; beta-D-arabinose; D-arabinose; arabinose |
| 40811 |  SEK |
36 | C N Se | InChI=1S/CHNSe/c2-1-3/h3H /p-1; CRDYSYOERSZTHZ-UHFFFAOYSA-M |
C(#N)[Se-]; [Se-]C#N | SELENOCYANATE ION |
| 40812 |  SEL CHEMBL116834 ZINC000001609469 |
2 | C3 H9 N O2 | InChI=1S/C3H9NO2/c4-3(1-5 )2-6/h3,5-6H,1-2,4H2; KJJPLEZQSCZCKE-UHFFFAOYSA-N |
OCC(N)CO; C(C(CO)N)O; NC(CO)CO | 2-AMINO-1,3-PROPANEDIOL; SERINOL |
| 40813 |  SEM ZINC000000086010 |
1 | C10 H13 N O3 | InChI=1S/C10H13NO3/c11-9( 10(12)13)7-14-6-8-4-2-1-3 -5-8/h1-5,9H,6-7,11H2,(H, 12,13)/t9-/m0/s1; IDGQXGPQOGUGIX-VIFPVBQESA-N |
O=C(O)C(N)COCc1ccccc1; N[CH](COCc1ccccc1 )C(O)=O; N[C@@H](COCc1ccccc1)C(O)=O; c1c cc(cc1)COC[C@@H](C(=O)O)N; c1ccc(cc1)COC C(C(=O)O)N |
O-benzyl-L-serine; (2S)-2-azanyl-3-phenylmethoxy-propanoic acid |
| 40814 |  SEN ZINC000058650550 |
0 | C5 H13 N2 O5 P | InChI=1S/C5H13N2O5P/c1-7( 2)13(10,11)12-3-4(6)5(8)9 /h4H,3,6H2,1-2H3,(H,8,9)( H,10,11)/t4-/m0/s1; HTPIRKVMFNYAHI-BYPYZUCNSA-N |
CN(C)[P](O)(=O)OC[CH](N)C(O)=O; CN(C)P(= O)(O)OCC(C(=O)O)N; CN(C)[P@@](O)(=O)OC[C @H](N)C(O)=O; O=P(O)(OCC(N)C(=O)O)N(C)C; CN(C)[P@](=O)(O)OC[C@@H](C(=O)O)N |
O-[N,N-dimethylphosphoramidate]-L-serine |
| 40815 |  SEO CHEMBL254951 DB03345 |
0 | C2 H6 O S | InChI=1/C2H6OS/c3-1-2-4/h 3-4H,1-2H2; DGVVWUTYPXICAM-UHFFFAOYAT |
C(CS)O; OCCS | 2-MERCAPTOETHANOL; 2-SULFHYDRYL-ETHANOL |
| 40816 |  SEP CHEMBL284377 DB04522 ZINC000003869280 |
78 | C3 H8 N O6 P | InChI=1S/C3H8NO6P/c4-2(3( 5)6)1-10-11(7,8)9/h2H,1,4 H2,(H,5,6)(H2,7,8,9)/t2-/ m0/s1; BZQFBWGGLXLEPQ-REOHCLBHSA-N |
O=P(O)(O)OCC(C(=O)O)N; C(C(C(=O)O)N)OP(= O)(O)O; N[CH](CO[P](O)(O)=O)C(O)=O; N[C@ @H](CO[P](O)(O)=O)C(O)=O; C([C@@H](C(=O) O)N)OP(=O)(O)O |
PHOSPHOSERINE; PHOSPHONOSERINE |
| 40817 |  SEQ CHEMBL5429494 ZINC000006773252 |
8 | C17 H21 N3 | InChI=1S/C17H21N3/c1-2-6- 13(7-3-1)18-17-14-8-4-5-9 -15(14)19-16(20-17)12-10- 11-12/h4-5,8-9,12-13H,1-3 ,6-7,10-11H2,(H,18,19,20); ZQMGQZOHIDOPCQ-UHFFFAOYSA-N |
c1ccc2c(c1)c(nc(n2)C3CC3)NC4CCCCC4; C1CC C(CC1)Nc2nc(nc3ccccc23)C4CC4 |
~{N}-cyclohexyl-2-cyclopropyl-quinazolin-4-amine; TH10785 |
| 40818 |  SER CHEMBL11298 DB00133 ZINC000000895034 |
309 | C3 H7 N O3 | InChI=1S/C3H7NO3/c4-2(1-5 )3(6)7/h2,5H,1,4H2,(H,6,7 )/t2-/m0/s1; MTCFGRXMJLQNBG-REOHCLBHSA-N |
N[CH](CO)C(O)=O; C(C(C(=O)O)N)O; N[C@@H] (CO)C(O)=O; O=C(O)C(N)CO; C([C@@H](C(=O) O)N)O |
SERINE |
| 40819 |  SES CHEMBL1235902 DB01740 |
4 | C10 H18 N2 Se | InChI=1S/C10H18N2Se/c1-3- 5-7-8-9(6-4-2)13-10(11)12 -8/h3-7H2,1-2H3,(H2,11,12 ); DOUUMUUUWUAPPC-UHFFFAOYSA-N |
n1c(c([se]c1N)CCC)CCCC; CCCCc1nc(N)[se]c 1CCC; CCCCc1c([se]c(n1)N)CCC |
4-butyl-5-propyl-1,3-selenazol-2-amine |
| 40820 |  SET CHEMBL1229083 ZINC000094437874 |
1 | C3 H8 N2 O2 | InChI=1S/C3H8N2O2/c4-2(1- 6)3(5)7/h2,6H,1,4H2,(H2,5 ,7)/t2-/m0/s1; MGOGKPMIZGEGOZ-REOHCLBHSA-N |
C([C@@H](C(=O)N)N)O; O=C(N)C(N)CO; N[CH] (CO)C(N)=O; N[C@@H](CO)C(N)=O; C(C(C(=O) N)N)O |
AMINOSERINE |
| 40821 |  SEU CHEMBL321691 DB02234 |
0 | C3 H8 N2 S | InChI=1/C3H8N2S/c1-2-6-3( 4)5/h2H2,1H3,(H3,4,5)/f/h 4H,5H2/b4-3-; VFIZBHJTOHUOEK-ZODMDLHRDO |
CCSC(=N)N; CCSC(N)=N; [N@H]=C(SCC)N | S-ETHYLISOTHIOUREA |
| 40822 |  SEV CHEMBL3430954 ZINC000015432970 |
1 | C20 H16 F2 N2 O4 S | InChI=1S/C20H16F2N2O4S/c1 -28-18-7-5-16(6-8-18)24-2 9(26,27)19-4-2-3-17(12-19 )23-20(25)13-9-14(21)11-1 5(22)10-13/h2-12,24H,1H3, (H,23,25); PHNKXJVGPMJTLZ-UHFFFAOYSA-N |
COc1ccc(cc1)NS(=O)(=O)c2cccc(c2)NC(=O)c3 cc(cc(c3)F)F; COc1ccc(N[S](=O)(=O)c2cccc (NC(=O)c3cc(F)cc(F)c3)c2)cc1 |
3,5-bis(fluoranyl)-~{N}-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide |
| 40823 |  SEY CHEMBL3187603 |
91 | C H4 N2 Se | InChI=1S/CH4N2Se/c2-1(3)4 /h(H4,2,3,4); IYKVLICPFCEZOF-UHFFFAOYSA-N |
NC(N)=[Se]; C(=[Se])(N)N; [Se]=C(N)N | selenourea |
| 40824 |  SEZ CHEMBL1797281 ZINC000001699890 |
0 | C9 H12 | InChI=1S/C9H12/c1-7-4-8(2 )6-9(3)5-7/h4-6H,1-3H3; AUHZEENZYGFFBQ-UHFFFAOYSA-N |
Cc1cc(cc(c1)C)C; Cc1cc(C)cc(C)c1 | 1,3,5-trimethylbenzene; mesitylene |
| 40825 |  SF0 |
1 | C62 H89 N13 O14 P Rh | InChI=1S/C62H90N13O14P.Rh /c1-29-20-39-40(21-30(29) 2)75(28-70-39)57-52(84)53 (41(27-76)87-57)89-90(85, 86)88-31(3)26-69-49(83)18 -19-59(8)37(22-46(66)80)5 6-62(11)61(10,25-48(68)82 )36(14-17-45(65)79)51(74- 62)33(5)55-60(9,24-47(67) 81)34(12-15-43(63)77)38(7 1-55)23-42-58(6,7)35(13-1 6-44(64)78)50(72-42)32(4) 54(59)73-56;/h20-21,23,28 ,31,34-37,41,52-53,56-57, 76,84H,12-19,22,24-27H2,1 -11H3,(H15,63,64,65,66,67 ,68,69,71,72,73,74,77,78, 79,80,81,82,83,85,86);/q; +1/p-1/t31-,34-,35-,36-,3 7-,41+,52-,53-,56-,57-,59 -,60+,61+,62+;/m1./s1; VWWNYPUYAVYGSM-SSEWGYSZSA-M |
C[C@H](CNC(=O)CC[C@]1(C)[C@H](CC(N)=O)[C @H]2N=C1C(=C3[C@@H](CCC(N)=O)C(C)(C)C(=C C4=NC(=C(C)C5=N[C@]2(C)[C@@](C)(CC(N)=O) [C@@H]5CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4 CCC(N)=O)[N@@]3[Rh])C)O[P](O)(=O)O[C@H]6 [C@@H](O)[C@@H](O[C@H]6CO)n7cnc8cc(C)c(C )cc78; Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO) OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C7= [N]6[Rh]89[N]5=C4C(=C1N8C(=CC2=[N]9C(=C7 C)C(C2CCC(=O)N)(C)CC(=O)N)C(C1CCC(=O)N)( C)C)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O; C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH] 2N=C1C(=C3[CH](CCC(N)=O)C(C)(C)C(=CC4=NC (=C(C)C5=N[C]2(C)[C](C)(CC(N)=O)[CH]5CCC (N)=O)[C](C)(CC(N)=O)[CH]4CCC(N)=O)[N]3[ Rh])C)O[P](O)(=O)O[CH]6[CH](O)[CH](O[CH] 6CO)n7cnc8cc(C)c(C)cc78; Cc1cc2ncn(c2cc1 C)C1OC(CO)C(OP(=O)(O)OC(C)CNC(=O)CCC2(C) C(CC(N)=O)C3N4=C2C(C)=C2C(CCC(N)=O)C(C)( C)C5=CC6=N7C(=C(C)C=8C(CCC(N)=O)C(C)(CC( N)=O)C3(C)N=8[Rh]74N52)C(C)(CC(N)=O)C6CC C(N)=O)C1O; Cc1cc2c(cc1C)n(cn2)[C@@H]3[C @@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H]( C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@ @]([C@@H](C7=[N]6[Rh]89[N]5=C4C(=C1N8C(= CC2=[N]9C(=C7C)[C@@]([C@@H]2CCC(=O)N)(C) CC(=O)N)C([C@@H]1CCC(=O)N)(C)C)C)CCC(=O) N)(C)CC(=O)N)C)CC(=O)N)C)O |
[5-(5,6-dimethyl-1H-benzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl 1-{3-[3,14,19-tris(2-amino-2-oxoethyl)-8,13,18-tris(3-amino-3-oxopropyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1~2,5~.1~7,10~.1~12,15~]tricosa-5(23),6,10,12(21),15,17(20)-hexaen-4-yl-kappa~4~N~20~,N~21~,N~22~,N~23~]propanamido}propan-2-yl hydrogenato phosphate]rhodium (non-preferred name) |
| 40826 |  SF1 ZINC000016052418 |
2 | C22 H16 Cl N O2 S | InChI=1S/C22H16ClNO2S/c23 -16-11-12-19-18(13-16)21( 27-17-9-5-2-6-10-17)20(22 (25)26)24(19)14-15-7-3-1- 4-8-15/h1-13H,14H2,(H,25, 26); RFESUVTWCSFPBG-UHFFFAOYSA-N |
c1ccc(cc1)Cn2c3ccc(cc3c(c2C(=O)O)Sc4cccc c4)Cl; Clc1cc3c(cc1)n(c(c3Sc2ccccc2)C(=O )O)Cc4ccccc4; OC(=O)c1n(Cc2ccccc2)c3ccc( Cl)cc3c1Sc4ccccc4 |
1-BENZYL-5-CHLORO-3-(PHENYLTHIO)-1H-INDOLE-2-CARBOXYLIC ACID; SR145 |
| 40827 |  SF2 ZINC000016052421 |
2 | C23 H18 Cl N O3 S | InChI=1S/C23H18ClNO3S/c1- 28-17-7-5-6-15(12-17)14-2 5-20-11-10-16(24)13-19(20 )22(21(25)23(26)27)29-18- 8-3-2-4-9-18/h2-13H,14H2, 1H3,(H,26,27); NCLZXEPMARCQOX-UHFFFAOYSA-N |
COc1cccc(c1)Cn2c3ccc(cc3c(c2C(=O)O)Sc4cc ccc4)Cl; COc1cccc(Cn2c3ccc(Cl)cc3c(Sc4cc ccc4)c2C(O)=O)c1; Clc1cc3c(cc1)n(c(c3Sc2 ccccc2)C(=O)O)Cc4cccc(OC)c4 |
5-CHLORO-1-(3-METHOXYBENZYL)-3-(PHENYLTHIO)-1H-INDOLE-2-CARBOXYLIC ACID; SF147 |
| 40828 |  SF3 |
63 | Fe4 S3 | InChI=1S/4Fe.3S; QQACTBFBZNWJMV-UHFFFAOYSA-N |
S1[Fe][S@@]2[Fe]1[S@@]([Fe]2)[Fe]; S1[Fe ][S]2[Fe]1[S]([Fe]2)[Fe]; [Fe]S[Fe]S[Fe] S[Fe] |
FE4-S3 CLUSTER |
| 40829 |  SF4 |
10069 | Fe4 S4 | InChI=1S/4Fe.4S; LJBDFODJNLIPKO-UHFFFAOYSA-N |
[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45; S1[Fe]S[Fe]1.S2[Fe]S[Fe]2 |
IRON/SULFUR CLUSTER |
| 40830 |  SF5 ZINC000584905672 |
1 | C18 H23 N3 O5 | InChI=1S/C18H23N3O5/c1-3- 4-5-14(11-16(22)20-24)17- 19-15(21-26-17)10-12-6-8- 13(9-7-12)18(23)25-2/h6-9 ,14,24H,3-5,10-11H2,1-2H3 ,(H,20,22)/t14-/m1/s1; PKBQPXFVXNPVJM-CQSZACIVSA-N |
CCCC[C@H](CC(=O)NO)c1nc(no1)Cc2ccc(cc2)C (=O)OC; CCCC[C@H](CC(=O)NO)c1onc(Cc2ccc( cc2)C(=O)OC)n1; CCCC[CH](CC(=O)NO)c1onc( Cc2ccc(cc2)C(=O)OC)n1; CCCCC(CC(=O)NO)c1 nc(no1)Cc2ccc(cc2)C(=O)OC; N(C(CC(c1onc( n1)Cc2ccc(cc2)C(=O)OC)CCCC)=O)O |
methyl 4-({5-[(3R)-1-(hydroxyamino)-1-oxoheptan-3-yl]-1,2,4-oxadiazol-3-yl}methyl)benzoate |
| 40831 |  SF6 |
1 | C6 H12 O6 | InChI=1S/C6H12O6/c7-1-3-4 (9)5(10)6(11,2-8)12-3/h3- 5,7-11H,1-2H2/t3-,4-,5-,6 +/m0/s1; RFSUNEUAIZKAJO-OMMKOOBNSA-N |
C([C@H]1[C@@H]([C@@H]([C@](O1)(CO)O)O)O) O; OC1C(O)C(OC1(O)CO)CO; OC[CH]1O[C](O)( CO)[CH](O)[CH]1O; C(C1C(C(C(O1)(CO)O)O)O )O; OC[C@@H]1O[C@](O)(CO)[C@@H](O)[C@H]1 O |
alpha-L-psicofuranose; alpha-L-psicose; L-psicose; psicose |
| 40832 |  SF7 ZINC000203341391 |
1 | C16 H20 F N3 O3 | InChI=1S/C16H20FN3O3/c1-2 -3-4-12(10-15(21)19-22)16 -18-14(20-23-16)9-11-5-7- 13(17)8-6-11/h5-8,12,22H, 2-4,9-10H2,1H3,(H,19,21)/ t12-/m1/s1; NPHICFLHFQUZKX-GFCCVEGCSA-N |
CCCC[C@H](CC(=O)NO)c1nc(no1)Cc2ccc(cc2)F ; CCCC[C@H](CC(=O)NO)c1onc(Cc2ccc(F)cc2) n1; CCCCC(CC(=O)NO)c1nc(no1)Cc2ccc(cc2)F ; O=C(CC(c1nc(no1)Cc2ccc(cc2)F)CCCC)NO; CCCC[CH](CC(=O)NO)c1onc(Cc2ccc(F)cc2)n1 |
(3R)-3-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-hydroxyheptanamide |
| 40833 |  SF8 ZINC000014714803 |
3 | C17 H24 N2 O14 | InChI=1S/C17H24N2O14/c20- 9(4-16(32,14(28)29)6-11(2 2)23)18-3-1-2-8(13(26)27) 19-10(21)5-17(33,15(30)31 )7-12(24)25/h8,32-33H,1-7 H2,(H,18,20)(H,19,21)(H,2 2,23)(H,24,25)(H,26,27)(H ,28,29)(H,30,31)/t8-,16+, 17-/m1/s1; VJSIXUQLTJCRCS-DFQXCPINSA-N |
C(CC(C(=O)O)NC(=O)CC(CC(=O)O)(C(=O)O)O)C NC(=O)CC(CC(=O)O)(C(=O)O)O; OC(=O)C[C@@] (O)(CC(=O)NCCC[C@@H](NC(=O)C[C@@](O)(CC( O)=O)C(O)=O)C(O)=O)C(O)=O; C(C[C@H](C(=O )O)NC(=O)C[C@@](CC(=O)O)(C(=O)O)O)CNC(=O )C[C@](CC(=O)O)(C(=O)O)O; OC(=O)C[C](O)( CC(=O)NCCC[CH](NC(=O)C[C](O)(CC(O)=O)C(O )=O)C(O)=O)C(O)=O |
(2R)-2-(2-{[(1R)-1-carboxy-4-{[(3S)-3,4-dicarboxy-3-hydroxybutanoyl]amino}butyl]amino}-2-oxoethyl)-2-hydroxybutanedioic acid; Staphyloferrin A |
| 40834 |  SF9 |
1 | C6 H12 O6 | InChI=1S/C6H12O6/c7-1-3-4 (9)5(10)6(11,2-8)12-3/h3- 5,7-11H,1-2H2/t3-,4-,5-,6 -/m0/s1; RFSUNEUAIZKAJO-BXKVDMCESA-N |
OC1C(O)C(OC1(O)CO)CO; C([C@H]1[C@@H]([C@ @H]([C@@](O1)(CO)O)O)O)O; OC[CH]1O[C](O) (CO)[CH](O)[CH]1O; C(C1C(C(C(O1)(CO)O)O) O)O; OC[C@@H]1O[C@@](O)(CO)[C@@H](O)[C@H ]1O |
beta-L-psicofuranose; beta-L-psicose; L-psicose; psicose |
| 40835 |  SFA CHEMBL410807 DB03393 |
3 | C60 H91 N5 O13 | InChI=1S/C60H91N5O13/c1-1 1-43-30-37(6)60(63-55(43) 72)41(10)53(70)40(9)51(78 -60)33-49(69)35(4)20-14-1 2-15-21-36(5)50-26-17-13- 16-25-48(68)39(8)54(71)45 (28-27-38(7)66)56(73)62-5 2(34(2)3)57(74)61-47(32-4 2-22-18-23-44(67)31-42)58 (75)65-29-19-24-46(64-65) 59(76)77-50/h12-13,15-18, 21-23,25,31,34-35,37,39-4 1,43,45-54,64,67-71H,11,1 4,19-20,24,26-30,32-33H2, 1-10H3,(H,61,74)(H,62,73) (H,63,72)/b15-12+,17-13+, 25-16+,36-21+/t35-,37-,39 -,40-,41-,43-,45+,46-,47- ,48-,49-,50-,51-,52-,53-, 54+,60+/m0/s1; ONJZYZYZIKTIEG-CFBQITSMSA-N |
O=C3N5NC(C(=O)OC(C(=C\C=C\CCC(C)C(O)CC2O C1(NC(=O)C(CC1C)CC)C(C)C(O)C2C)\C)CC=CC= CC(O)C(C)C(O)C(C(=O)NC(C(=O)NC3Cc4cccc(O )c4)C(C)C)CCC(=O)C)CCC5; CCC1CC(C2(C(C(C (C(O2)CC(C(C)CCC=CC=C(C)C3CC=CC=CC(C(C(C (C(=O)NC(C(=O)NC(C(=O)N4CCCC(N4)C(=O)O3) Cc5cccc(c5)O)C(C)C)CCC(=O)C)O)C)O)O)C)O) C)NC1=O)C; CC[CH]1C[CH](C)[C]2(NC1=O)O[C H](C[CH](O)[CH](C)CCC=CC=C(C)[CH]3CC=CC= C[CH](O)[CH](C)[CH](O)[CH](CCC(C)=O)C(=O )N[CH](C(C)C)C(=O)N[CH](Cc4cccc(O)c4)C(= O)N5CCC[CH](N5)C(=O)O3)[CH](C)[CH](O)[CH ]2C; CC[C@H]1C[C@H](C)[C@@]2(NC1=O)O[C@@ H](C[C@H](O)[C@@H](C)CC\C=C\C=C(/C)[C@@H ]3C\C=C\C=C\[C@H](O)[C@H](C)[C@@H](O)[C@ @H](CCC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C @@H](Cc4cccc(O)c4)C(=O)N5CCC[C@H](N5)C(= O)O3)[C@H](C)[C@H](O)[C@@H]2C; CC[C@H]1C [C@@H]([C@@]2([C@H]([C@H]([C@H]([C@@H](O 2)C[C@@H]([C@@H](C)CC\C=C\C=C(/C)\[C@@H] 3C\C=C\C=C\[C@@H]([C@@H]([C@H]([C@H](C(= O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H](N4) C(=O)O3)Cc5cccc(c5)O)C(C)C)CCC(=O)C)O)C) O)O)C)O)C)NC1=O)C |
SANGLIFEHRIN A; (3S,6S,9R,10R,11S,12S,13E,15E,18S,21S)-18-{(1E,3E,7S,8S)-9-[(2S,3R,4S,5S,6R,9S,11S)-9-ETHYL-4-HYDROXY-3,5,11-TRIMETHYL- 8-OXO-1-OXA-7-AZASPIRO[5.5]UNDEC-2-YL]-8-HYDROXY-1,7-DIMETHYLNONA-1,3-DIENYL}-10,12-DIHYDROXY-3-(3-HYDROXYBENZYL)-6-ISOP ROPYL-11-METHYL-9-(3-OXOBUTYL)-19-OXA-1,4,7,25-TETRAAZABICYCLO[19.3.1]PENTACOSA-13,15-DIENE-2,5,8,20-TETRONE |
| 40836 |  SFB ZINC000064746665 |
4 | C20 H28 N8 O11 S | InChI=1S/C20H24N8O11S/c21 -15-10-16(23-5-22-15)28(6 -24-10)19-13(33)12(32)14( 39-19)17(34)26-40(36,37)4 -7-8(3-29)38-18(11(7)31)2 7-2-1-9(30)25-20(27)35/h1 -2,5-8,11-14,18-19,29,31- 33H,3-4H2,(H,26,34)(H2,21 ,22,23)(H,25,30,35)/t7-,8 -,11-,12+,13-,14+,18-,19- /m1/s1; KEQMCGJHYDWPEW-ZSIUBJGCSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)NS(=O) (=O)CC4C(OC(C4O)N5C=CC(=O)NC5=O)CO)O)O)N ; O=C(NS(=O)(=O)CC2C(OC(N1C(=O)NC(=O)C=C 1)C2O)CO)C5OC(n3c4ncnc(N)c4nc3)C(O)C5O; Nc1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[CH]3O )C(=O)N[S](=O)(=O)C[CH]4[CH](O)[CH](O[CH ]4CO)N5C=CC(=O)NC5=O; c1nc(c2c(n1)n(cn2) [C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NS(=O) (=O)C[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=CC (=O)NC5=O)CO)O)O)N; Nc1ncnc2n(cnc12)[C@@ H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)N[S](=O )(=O)C[C@H]4[C@@H](O)[C@@H](O[C@@H]4CO)N 5C=CC(=O)NC5=O |
(2S,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-N-[[(2S,3S,4R,5R)-5-(2,4-DIOXOPYRIMIDIN-1-YL)-4-HYDROXY-2-(HYDROXYMETHYL)OXOLAN-3-YL]METHYLSULFONYL]-3,4-DIHYDROXY-OXOLANE-2-CARBOXAMIDE |
| 40837 |  SFC ZINC000263620816 |
18 | C34 H53 N7 O17 P3 S | InChI=1S/C34H52N7O17P3S/c 1-19(2)14-21-6-8-22(9-7-2 1)20(3)33(46)62-13-12-36- 24(42)10-11-37-31(45)28(4 4)34(4,5)16-55-61(52,53)5 8-60(50,51)54-15-23-27(57 -59(47,48)49)26(43)32(56- 23)41-18-40-25-29(35)38-1 7-39-30(25)41/h6-9,17-20, 23,26-28,32,43-44H,10-16H 2,1-5H3,(H8,35,36,37,38,3 9,42,45,47,48,49,50,51,52 ,53)/p+1/t20-,23+,26+,27+ ,28-,32+/m0/s1; NXIKDQUQQHUCJH-MIXAKNBRSA-O |
CC(C)Cc1ccc(cc1)[C@H](C)C(=O)SCCNC(=O)CC NC(=O)[C@@H](C(C)(C)CO[P@@](=O)(O)O[P@@] (=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)[n +]3c[nH]c4c3ncnc4N)O)OP(=O)(O)O)O; CC(C) Cc1ccc(cc1)[C@H](C)C(=O)SCCNC(=O)CCNC(=O )[C@H](O)C(C)(C)CO[P@](O)(=O)O[P@](O)(=O )OC[C@H]2O[C@H]([C@H](O)[C@@H]2O[P](O)(O )=O)[n+]3c[nH]c4c(N)ncnc34; CC(C)Cc1ccc( cc1)[CH](C)C(=O)SCCNC(=O)CCNC(=O)[CH](O) C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[C H]([CH](O)[CH]2O[P](O)(O)=O)[n+]3c[nH]c4 c(N)ncnc34; O=C(SCCNC(=O)CCNC(=O)C(O)C(C )(C)COP(=O)(O)OP(=O)(O)OCC3OC([n+]2cnc1c 2ncnc1N)C(O)C3OP(=O)(O)O)C(c4ccc(cc4)CC( C)C)C; CC(C)Cc1ccc(cc1)C(C)C(=O)SCCNC(=O )CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC 2C(C(C(O2)[n+]3c[nH]c4c3ncnc4N)O)OP(=O)( O)O)O |
(S)-IBUPROFENOYL-COENZYME A; [5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(S)-2-[4-(2-METHYLPROPYL)PHENYL] PROPANOYL)-SULFANYLETHYLCARBAMOYL ETHYLCARBAMOYL]-3-HYDROXY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSPHORYL]OXY-HYDROXY-PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLAN-3-YL]OXYPHOSPHONIC ACID |
| 40838 |  SFD ZINC000263621164 |
8 | C27 H35 N9 O18 P2 S | InChI=1S/C27H35N9O18P2S/c 1-10-3-12-13(4-11(10)2)36 (57(48,49)50)18-24(32-27( 43)33-25(18)42)34(12)5-14 (37)19(39)15(38)6-51-55(4 4,45)54-56(46,47)52-7-16- 20(40)21(41)26(53-16)35-9 -31-17-22(28)29-8-30-23(1 7)35/h3-4,8-9,14-16,18-21 ,26,37-41H,5-7H2,1-2H3,(H ,44,45)(H,46,47)(H2,28,29 ,30)(H,33,42,43)(H,48,49, 50)/t14-,15+,16+,18-,19-, 20+,21+,26+/m0/s1; WCBOBURWKHIISA-LDVRFEIFSA-N |
Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(= O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O) n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[CH]6N(c 2cc1C)[S](O)(=O)=O; Cc1cc2c(cc1C)N(C3C(= O)NC(=O)N=C3N2CC(C(C(COP(=O)(O)OP(=O)(O) OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)S( =O)(=O)O; Cc1cc2N(C[C@H](O)[C@H](O)[C@H] (O)CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C @H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6 =NC(=O)NC(=O)[C@H]6N(c2cc1C)[S](O)(=O)=O ; O=S(=O)(O)N2c1cc(c(cc1N(C3=NC(=O)NC(=O )C23)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC 6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C; Cc1cc2 c(cc1C)[N@](C3C(=O)NC(=O)N=C3N2C[C@@H]([ C@@H]([C@@H](CO[P@](=O)(O)O[P@@](=O)(O)O C[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5nc nc6N)O)O)O)O)O)S(=O)(=O)O |
(S)-10-((2S,3S,4R)-5-((S)-((S)-(((2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDROFURAN-2-YL)METHOXY)(HYDROXY)PHOSPHORYLOXY)(HYDROXY)PHOSPHORYLOXY)-2,3,4-TRIHYDROXYPENTYL)-7,8-DIMETHYL-2,4-DIOXO-2,3,4,4A-TETRAHYDROBENZO[G]PTERIDINE-5(10H)-SULFONIC ACID; N5-SULFONO FLAVIN-ADENINE DINUCLEOTIDE |
| 40839 |  SFE ZINC000000054291 |
8 | C9 H11 N O2 | InChI=1S/C9H11NO2/c10-8(6 -9(11)12)7-4-2-1-3-5-7/h1 -5,8H,6,10H2,(H,11,12)/t8 -/m0/s1; UJOYFRCOTPUKAK-QMMMGPOBSA-N |
c1ccc(cc1)C(CC(=O)O)N; O=C(O)CC(N)c1cccc c1; N[CH](CC(O)=O)c1ccccc1; N[C@@H](CC(O )=O)c1ccccc1 |
(3S)-3-amino-3-phenylpropanoic acid; S-BETA-PHENYLALANINE |
| 40840 |  SFF CHEMBL2409730 ZINC000096273925 |
6 | C13 H22 N2 O3 S | InChI=1S/C13H22N2O3S/c16- 19(17)12-9-5-4-8-11(12)18 -13(15-19)14-10-6-2-1-3-7 -10/h10-12H,1-9H2,(H,14,1 5)/t11-,12+/m0/s1; ZMDVQNCMHSXAPA-NWDGAFQWSA-N |
O=S2(=O)N=C(OC1C2CCCC1)NC3CCCCC3; C1CCC( CC1)NC2=NS(=O)(=O)C3CCCCC3O2; O=[S]1(=O) N=C(NC2CCCCC2)O[C@H]3CCCC[C@@H]13; C1CCC (CC1)NC2=NS(=O)(=O)[C@@H]3CCCC[C@@H]3O2; O=[S]1(=O)N=C(NC2CCCCC2)O[CH]3CCCC[CH]1 3 |
(4aS,8aR)-N-cyclohexyl-4a,5,6,7,8,8a-hexahydro-4,1,2-benzoxathiazin-3-amine 1,1-dioxide |
| 40841 |  SFG CHEMBL1214186 DB01910 ZINC000004217451 |
296 | C15 H23 N7 O5 | InChI=1S/C15H23N7O5/c16-6 (1-2-7(17)15(25)26)3-8-10 (23)11(24)14(27-8)22-5-21 -9-12(18)19-4-20-13(9)22/ h4-8,10-11,14,23-24H,1-3, 16-17H2,(H,25,26)(H2,18,1 9,20)/t6-,7-,8+,10+,11+,1 4+/m0/s1; LMXOHSDXUQEUSF-YECHIGJVSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)C[C@H](CC[C@@H](C(=O)O)N)N)O)O)N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CC(CCC(C(= O)O)N)N)O)O)N; N[CH](CC[CH](N)C(O)=O)C[C H]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23; N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]( [C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; O=C(O )C(N)CCC(N)CC3OC(n2cnc1c(ncnc12)N)C(O)C3 O |
SINEFUNGIN; ADENOSYL-ORNITHINE |
| 40842 |  SFH |
12 | C16 H17 N7 O7 S | InChI=1S/C16H17N7O7S/c17- 13-10-14(20-6-19-13)23(7- 21-10)16-12(25)11(24)9(30 -16)5-29-31(27,28)22-15(2 6)8-2-1-3-18-4-8/h1-4,6-7 ,9,11-12,16,24-25H,5H2,(H ,22,26)(H2,17,19,20)/t9-, 11-,12-,16-/m1/s1; LBBNJCOHYSTAJW-UBEDBUPSSA-N |
C3(n1c2c(nc1)c(N)ncn2)OC(C(C3O)O)COS(NC( c4cnccc4)=O)(=O)=O; c1cc(cnc1)C(=O)NS(=O )(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O; c1 cc(cnc1)C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C @H]([C@@H](O2)n3cnc4c3ncnc4N)O)O; Nc1ncn c2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC( =O)c4cccnc4)[C@@H](O)[C@H]3O; Nc1ncnc2n( cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)c4cc cnc4)[CH](O)[CH]3O |
5'-O-[(pyridine-3-carbonyl)sulfamoyl]adenosine |
| 40843 |  SFI CHEMBL18797 ZINC000012404515 |
5 | C20 H17 F O2 S | InChI=1S/C20H17FO2S/c1-12 -17(9-13-3-6-15(24-2)7-4- 13)16-8-5-14(21)10-19(16) 18(12)11-20(22)23/h3-10H, 11H2,1-2H3,(H,22,23)/b17- 9-; LFWHFZJPXXOYNR-MFOYZWKCSA-N |
CC1=C(c2cc(ccc2C1=Cc3ccc(cc3)SC)F)CC(=O) O; CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)SC)F) CC(=O)O; O=C(O)CC=2c3cc(F)ccc3\C(=C/c1cc c(SC)cc1)C=2C; CSc1ccc(cc1)/C=C2/C(=C(CC (O)=O)c3cc(F)ccc23)C; CSc1ccc(cc1)C=C2C( =C(CC(O)=O)c3cc(F)ccc23)C |
2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethanoic acid; sulindac sulfide |
| 40844 |  SFJ CHEMBL4128362 ZINC000068203664 |
7 | C11 H17 F2 N O8 | InChI=1S/C11H17F2NO8/c1-3 (16)14-5-7(19)9(12)11(13, 10(20)21)22-8(5)6(18)4(17 )2-15/h4-9,15,17-19H,2H2, 1H3,(H,14,16)(H,20,21)/t4 -,5-,6-,7-,8-,9-,11-/m1/s 1; HMALKZAXODOYOP-DAXAGCIGSA-N |
CC(=O)N[CH]1[CH](O)[CH](F)[C](F)(O[CH]1[ CH](O)[CH](O)CO)C(O)=O; CC(=O)N[C@@H]1[C @@H](O)[C@@H](F)[C@@](F)(O[C@H]1[C@H](O) [C@H](O)CO)C(O)=O; CC(=O)NC1C(C(C(OC1C(C (CO)O)O)(C(=O)O)F)F)O; FC1(OC(C(NC(=O)C) C(O)C1F)C(O)C(O)CO)C(=O)O; CC(=O)N[C@@H] 1[C@H]([C@H]([C@@](O[C@H]1[C@@H]([C@@H]( CO)O)O)(C(=O)O)F)F)O |
(2R,3R,4R,5R,6R)-5-acetamido-2,3-difluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxylic acid; (2R,3R,4R,5R,6R)-5-(acetylamino)-2,3-difluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxy lic acid; 2,3-difluoro-sialic acid; 5-acetamido-2,3-difluoro-3-hydroxy-6-[1,2,3-trihydroxypropyl]oxane-2-carboxylic acid |
| 40845 |  SFK CHEMBL3086672 |
1 | C15 H21 N O3 | InChI=1S/C15H21NO3/c1-11( 2)8-9-14(17)16-13(15(18)1 9)10-12-6-4-3-5-7-12/h3-7 ,11,13H,8-10H2,1-2H3,(H,1 6,17)(H,18,19)/t13-/m0/s1; SNFOUMUDOQSPKF-ZDUSSCGKSA-N |
CC(C)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O; CC (C)CCC(=O)N[C@@H](Cc1ccccc1)C(O)=O; O=C( O)C(NC(=O)CCC(C)C)Cc1ccccc1; CC(C)CCC(=O )NC(Cc1ccccc1)C(=O)O; CC(C)CCC(=O)N[CH]( Cc1ccccc1)C(O)=O |
N-(4-methylpentanoyl)-L-phenylalanine |
| 40846 |  SFL |
1 | F4 Sc | InChI=1S/4FH.Sc/h4*1H;/q; ;;;+3/p-4; YVTFRTYUOUJWMQ-UHFFFAOYSA-J |
F[Sc-](F)(F)F | Scandium Tetrafluoride |
| 40847 |  SFM ZINC000098209398 |
2 | C39 H56 N4 O10 | InChI=1S/C39H56N4O10/c1-2 3(2)34-37(50)40-31(22-27- 11-9-12-28(46)21-27)38(51 )43-19-10-13-30(42-43)39( 52)53-33(24(3)18-20-44)15 -8-6-7-14-32(47)26(5)35(4 8)29(36(49)41-34)17-16-25 (4)45/h6-9,11-12,14,18,21 ,23,26,29-35,42,44,46-48H ,10,13,15-17,19-20,22H2,1 -5H3,(H,40,50)(H,41,49)/b 8-6+,14-7+,24-18+/t26-,29 +,30-,31-,32-,33-,34-,35+ /m0/s1; WZVMDDRRINUPRQ-APBCKSDASA-N |
CC1C(C=CC=CCC(OC(=O)C2CCCN(N2)C(=O)C(NC( =O)C(NC(=O)C(C1O)CCC(=O)C)C(C)C)Cc3cccc( c3)O)C(=CCO)C)O; CC(C)[CH]1NC(=O)[CH](CC C(C)=O)[CH](O)[CH](C)[CH](O)C=CC=CC[CH]( OC(=O)[CH]2CCC[N](N2)C(=O)[CH](Cc3cccc(O )c3)NC1=O)C(C)=CCO; O=C1OC(C(=C/CO)/C)CC =CC=CC(O)C(C)C(O)C(C(=O)NC(C(=O)NC(C(=O) N2NC1CCC2)Cc3cccc(O)c3)C(C)C)CCC(=O)C; C [C@H]1[C@H](/C=C/C=C/C[C@H](OC(=O)[C@@H] 2CCCN(N2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O) [C@@H]([C@@H]1O)CCC(=O)C)C(C)C)Cc3cccc(c 3)O)/C(=C/CO)/C)O; CC(C)[C@@H]1NC(=O)[C@ H](CCC(C)=O)[C@H](O)[C@@H](C)[C@@H](O)/C =C/C=C/C[C@H](OC(=O)[C@@H]2CCC[N@](N2)C( =O)[C@H](Cc3cccc(O)c3)NC1=O)\C(C)=C\CO |
(13E,15E)-(3S,6S,9R,10R,11S,12S,18S,21S)-10,12-DIHYDROXY-3-(3-HYDROXYBEN-ZYL)-18-((E)-3-HYDROXY-1-METHYLPROPENYL)-6-ISOPROPYL-11-METHYL-9-(3-OXO-BUTYL)-19-OXA-1,4,7,25-TETRAAZA-BICYCLO[19.3.1]PENTACOSA-13,15-DIENE-2,5,8,20-TETRAONE; ANALOGUE OF MACROLIDE FROM DEGRADED SANGLIFEHRIN A |
| 40848 |  SFN |
0 | H O3 S | InChI=1/H2O3S/c1-4(2)3/h4 H,(H,1,2,3)/p-1/fHO3S/q-1; BDHFUVZGWQCTTF-QPDBLXDKCC |
[O-][SH](=O)=O; [O-]S(=O)=O | SULFONATE GROUP |
| 40849 |  SFO |
2 | H3 O3 S | InChI=1S/H4O3S/c1-4(2)3/h 4H2,(H2,1,2,3); BESWYMJGRRXSAL-UHFFFAOYSA-N |
O[SH](=O)O; O[SH](O)=O | SULFONIC ACID |
| 40850 |  SFP DB01999 |
15 | C44 H34 N4 O12 S4 | InChI=1S/C44H38N4O12S4/c4 9-61(50,51)29-9-1-25(2-10 -29)41-33-17-19-35(45-33) 42(26-3-11-30(12-4-26)62( 52,53)54)37-21-23-39(47-3 7)44(28-7-15-32(16-8-28)6 4(58,59)60)40-24-22-38(48 -40)43(36-20-18-34(41)46- 36)27-5-13-31(14-6-27)63( 55,56)57/h1-24,45,48-60H/ p-4/b41-33-,41-34-,42-35- ,42-37-,43-36-,43-38-,44- 39-,44-40-; OVPFWIRROXFHGQ-LWQDQPMZSA-J |
c1cc(ccc1c2c3ccc([nH]3)c(c4nc(c(c5ccc([n H]5)c(c6nc2C=C6)c7ccc(cc7)S(O)(O)[O-])c8 ccc(cc8)S(O)(O)[O-])C=C4)c9ccc(cc9)S(O)( O)[O-])S(O)(O)[O-]; [O-]S(O)(O)c1ccc(cc1 )c5c9ccc(c(c7nc(c(c2nc(cc2)c(c3ccc(cc3)S ([O-])(O)O)c4nc5C=C4)c6ccc(cc6)S([O-])(O )O)C=C7)c8ccc(cc8)S([O-])(O)O)n9; c1c(cc c(c1)S([O-])(O)O)/c/2c\3/nc(/c(c/4\[nH]/ c(c(\c5n/c(c(\c6[nH]c2cc6)/c7ccc(cc7)S([ O-])(O)O)/C=C5)/c8ccc(cc8)S([O-])(O)O)/c c4)/c9ccc(cc9)S([O-])(O)O)C=C3; O[S](O)( [O-])c1ccc(cc1)c2c3[nH]c(cc3)c(c4ccc(cc4 )[S](O)(O)[O-])c5ccc(n5)c(c6[nH]c(cc6)c( c7ccc(cc7)[S](O)(O)[O-])c8ccc2n8)c9ccc(c c9)[S](O)(O)[O-] |
5,10,15,20-TETRAKIS(4-SULPFONATOPHENYL)-21H,23H-PORPHINE |
| 40851 |  SFQ ZINC000004757062 |
3 | C13 H10 I N O4 S | InChI=1S/C13H10INO4S/c14- 9-5-7-10(8-6-9)20(18,19)1 5-12-4-2-1-3-11(12)13(16) 17/h1-8,15H,(H,16,17); PLJIQKJMJAHNRG-UHFFFAOYSA-N |
Ic1ccc(cc1)S(=O)(=O)Nc2ccccc2C(=O)O; c1c cc(c(c1)C(=O)O)NS(=O)(=O)c2ccc(cc2)I; OC (=O)c1ccccc1N[S](=O)(=O)c2ccc(I)cc2 |
2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid |
| 40852 |  SFR ZINC000103556459 |
8 | C12 H17 N O6 S | InChI=1S/C12H17NO6S/c1-5( 14)7(11(15)16)10-13-8(12( 17)18)9(20-10)6-3-2-4-19- 6/h5-7,10,13-14H,2-4H2,1H 3,(H,15,16)(H,17,18)/t5-, 6-,7-,10-/m1/s1; CGJDLFMMMJEANA-DAGMQNCNSA-N |
C[C@H]([C@H]([C@@H]1NC(=C(S1)[C@H]2CCCO2 )C(=O)O)C(=O)O)O; OC(=O)C(C1NC(C(O)=O)=C (S1)C2OCCC2)C(O)C; CC(C(C1NC(=C(S1)C2CCC O2)C(=O)O)C(=O)O)O; C[CH](O)[CH]([CH]1NC (=C(S1)[CH]2CCCO2)C(O)=O)C(O)=O; C[C@@H] (O)[C@H]([C@@H]1NC(=C(S1)[C@H]2CCCO2)C(O )=O)C(O)=O |
(2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-5-[(2R)-oxolan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylic acid; FAROPENEM, unbound, hydrolyzed form |
| 40853 |  SFS |
16 | Fe4 Se4 | InChI=1S/4Fe.4HSe/h;;;;4* 1H; HSQOKLBIIKAQNG-UHFFFAOYSA-N |
[Fe]12[Se]3[Fe]4[Se]1[Fe]5[Se]2[Fe]3[Se] 45; [Fe]1[Se][Fe][Se]1.[Fe]2[Se][Fe][Se] 2 |
Fe4-Se4 cluster |
| 40854 |  SFT DB04780 ZINC000096006133 |
2 | C48 H93 N O12 S | InChI=1S/C48H93NO12S/c1-3 -5-7-9-11-13-15-17-18-19- 20-21-22-23-25-27-29-31-3 3-35-37-42(52)47(55)49-40 (41(51)36-34-32-30-28-26- 24-16-14-12-10-8-6-4-2)39 -59-48-45(54)46(61-62(56, 57)58)44(53)43(38-50)60-4 8/h34,36,40-46,48,50-54H, 3-33,35,37-39H2,1-2H3,(H, 49,55)(H,56,57,58)/b36-34 +/t40-,41+,42+,43+,44-,45 +,46-,48+/m0/s1; QTTLKKFUOJQIRB-JOLIRYOJSA-N |
CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H] (CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO) O)OS(=O)(=O)O)O)[C@@H](\C=C\CCCCCCCCCCCC C)O)O; O=S(=O)(O)OC1C(O)C(OC(OCC(NC(=O)C (O)CCCCCCCCCCCCCCCCCCCCCC)C(O)/C=C/CCCCC CCCCCCCC)C1O)CO; CCCCCCCCCCCCCCCCCCCCCC[ CH](O)C(=O)N[CH](CO[CH]1O[CH](CO)[CH](O) [CH](O[S](O)(=O)=O)[CH]1O)[CH](O)C=CCCCC CCCCCCCCC; CCCCCCCCCCCCCCCCCCCCCC[C@@H]( O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H]( O)[C@H](O[S](O)(=O)=O)[C@H]1O)[C@H](O)\C =C\CCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCCCCCC C(C(=O)NC(COC1C(C(C(C(O1)CO)O)OS(=O)(=O) O)O)C(C=CCCCCCCCCCCCCC)O)O |
SULFOGALACTOCERAMIDE; SULFATIDE |
| 40855 |  SFU |
49 | C7 H14 O4 Se | InChI=1S/C7H14O4Se/c1-3-4 (8)5(9)6(10)7(11-3)12-2/h 3-10H,1-2H3/t3-,4+,5+,6-, 7-/m0/s1; VHTNTJQSKJZERS-XUVCUMPTSA-N |
C[Se][C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O) [C@@H]1O; C[C@H]1[C@H]([C@H]([C@@H]([C@@ H](O1)[Se]C)O)O)O; C[Se][CH]1O[CH](C)[CH ](O)[CH](O)[CH]1O; CC1C(C(C(C(O1)[Se]C)O )O)O; OC1C(O)C(O)C(OC1[Se]C)C |
methyl 1-seleno-alpha-L-fucopyranoside; METHYL 6-DEOXY-1-SELENO-ALPHA-L-GALACTOPYRANOSIDE; methyl 1-seleno-alpha-L-fucoside; methyl 1-seleno-L-fucoside; methyl 1-seleno-fucoside |
| 40856 |  SFV |
1 | C10 H18 N3 O12 P3 | InChI=1S/C10H18N3O12P3/c1 1-8-1-2-13(10(15)12-8)9-3 -6(14)7(24-9)4-23-28(21,2 2)25-27(19,20)5-26(16,17) 18/h1-2,6-7,9,14H,3-5H2,( H,19,20)(H,21,22)(H2,11,1 2,15)(H2,16,17,18)/t6-,7+ ,9+/m0/s1; YHOBQJYELBYSJU-LKEWCRSYSA-N |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO P(=O)(O)OP(=O)(CP(=O)(O)O)O)O; NC1=NC(=O )N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[ P](O)(=O)C[P](O)(O)=O)O2; C1C(C(OC1N2C=C C(=NC2=O)N)COP(=O)(O)OP(=O)(CP(=O)(O)O)O )O; NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@ H](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)O 2 |
[[[(2~{R},3~{S},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]methylphosphonic acid |
| 40857 |  SFW |
1 | C17 H13 F3 N2 | InChI=1S/C17H13F3N2/c1-12 -7-8-15(14(11-12)17(18,19 )20)22-10-9-21-16(22)13-5 -3-2-4-6-13/h2-11H,1H3; UBEVGQDCLDVUPA-UHFFFAOYSA-N |
Cc1ccc(n2ccnc2c3ccccc3)c(c1)C(F)(F)F; Cc 1ccc(c(c1)C(F)(F)F)n2ccnc2c3ccccc3 |
1-[4-methyl-2-(trifluoromethyl)phenyl]-2-phenyl-imidazole |
| 40858 |  SFX CHEMBL1169388 DB08544 ZINC000001530637 |
9 | C17 H18 F3 N O | InChI=1S/C17H18F3NO/c1-21 -12-11-16(13-5-3-2-4-6-13 )22-15-9-7-14(8-10-15)17( 18,19)20/h2-10,16,21H,11- 12H2,1H3/t16-/m0/s1; RTHCYVBBDHJXIQ-INIZCTEOSA-N |
CNCC[CH](Oc1ccc(cc1)C(F)(F)F)c2ccccc2; C NCCC(c1ccccc1)Oc2ccc(cc2)C(F)(F)F; CNCC[ C@@H](c1ccccc1)Oc2ccc(cc2)C(F)(F)F; CNCC [C@H](Oc1ccc(cc1)C(F)(F)F)c2ccccc2; FC(F )(F)c2ccc(OC(c1ccccc1)CCNC)cc2 |
(3S)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine; Fluoxetine |
| 40859 |  SFY CHEMBL700 DB00891 ZINC000000002105 |
12 | C11 H11 N3 O2 S | InChI=1S/C11H11N3O2S/c12- 9-4-6-10(7-5-9)17(15,16)1 4-11-3-1-2-8-13-11/h1-8H, 12H2,(H,13,14); GECHUMIMRBOMGK-UHFFFAOYSA-N |
O=S(=O)(Nc1ncccc1)c2ccc(N)cc2; Nc1ccc(cc 1)[S](=O)(=O)Nc2ccccn2; c1ccnc(c1)NS(=O) (=O)c2ccc(cc2)N |
4-amino-N-(pyridin-2-yl)benzenesulfonamide; Sulfapyridine |
| 40860 |  SG0 |
1 | C13 H17 N3 O2 S | InChI=1S/C13H17N3O2S/c1-6 (2)18-9-4-3-7(13(16)17)8- 5-10(12(14)15)19-11(8)9/h 3-6,13,17H,16H2,1-2H3,(H3 ,14,15)/t13-/m1/s1; AHQCRVYDVIFTJY-CYBMUJFWSA-N |
[H]/N=C(\c1cc2c(ccc(c2s1)OC(C)C)[C@H](N) O)/N; CC(C)Oc1ccc([C@H](N)O)c2cc(sc12)C( N)=N; CC(C)Oc1ccc([CH](N)O)c2cc(sc12)C(N )=N; CC(C)Oc1ccc(c2c1sc(c2)C(=N)N)C(N)O |
4-[(~{R})-azanyl(oxidanyl)methyl]-7-propan-2-yloxy-1-benzothiophene-2-carboximidamide |
| 40861 |  SG1 CHEMBL121291 DB04394 ZINC000004016411 |
1 | C10 H11 N3 O5 S | InChI=1S/C10H11N3O5S/c11- 19(17,18)7-3-4-8(9(6-7)13 (15)16)12-5-1-2-10(12)14/ h3-4,6H,1-2,5H2,(H2,11,17 ,18); FPCPYSKJIRSWIG-UHFFFAOYSA-N |
N[S](=O)(=O)c1ccc(N2CCCC2=O)c(c1)[N+]([O -])=O; O=S(=O)(c1cc(c(cc1)N2C(=O)CCC2)[N +]([O-])=O)N; c1cc(c(cc1S(=O)(=O)N)[N+]( =O)[O-])N2CCCC2=O |
3-NITRO-4-(2-OXO-PYRROLIDIN-1-YL)-BENZENESULFONAMIDE |
| 40862 |  SG2 CHEMBL334167 DB03294 |
1 | C8 H8 N2 O3 S2 | InChI=1S/C8H8N2O3S2/c1-10 -7-3-2-5(15(9,12)13)4-6(7 )8(11)14-10/h2-4H,1H3,(H2 ,9,12,13); DFPYCCVFXMWMJM-UHFFFAOYSA-N |
O=S(=O)(c1cc2C(=O)SN(c2cc1)C)N; CN1SC(=O )c2cc(ccc12)[S](N)(=O)=O; CN1c2ccc(cc2C( =O)S1)S(=O)(=O)N |
1-METHYL-3-OXO-1,3-DIHYDRO-BENZO[C]ISOTHIAZOLE-5-SULFONIC ACID AMIDE |
| 40863 |  SG3 |
1 | C6 H12 F O5 P | InChI=1S/C6H12FO5P/c1-6(7 ,4-8)5(9)2-3-13(10,11)12/ h2-3,5,8-9H,4H2,1H3,(H2,1 0,11,12)/t5-,6+/m1/s1; FDKJTMXXMPIUAL-RITPCOANSA-N |
C[C](F)(CO)[CH](O)C=C[P](O)(O)=O; C[C@]( F)(CO)[C@H](O)/C=C/[P](O)(O)=O; O=P(O)(O )/C=C/C(O)C(F)(C)CO; CC(CO)(C(C=CP(=O)(O )O)O)F; C[C@](CO)([C@@H](C=CP(=O)(O)O)O) F |
[(1E,3R,4S)-4-FLUORO-3,5-DIHYDROXY-4-METHYLPENT-1-EN-1-YL]PHOSPHONIC ACID |
| 40864 |  SG4 ZINC000098209400 |
1 | C10 H17 N O10 S | InChI=1S/C10H17NO10S/c1-4 (12)19-8-6(3-18-22(11,16) 17)21-10(15)7(14)9(8)20-5 (2)13/h6-10,14-15H,3H2,1- 2H3,(H2,11,16,17)/t6-,7-, 8-,9-,10+/m1/s1; XQYNJXXCRGRITM-IGORNWKESA-N |
CC(=O)OC1C(OC(C(C1OC(=O)C)O)O)COS(=O)(=O )N; CC(=O)O[C@@H]1[C@H](O[C@@H]([C@@H]([ C@H]1OC(=O)C)O)O)COS(=O)(=O)N; CC(=O)O[C H]1[CH](O)[CH](O)O[CH](CO[S](N)(=O)=O)[C H]1OC(C)=O; CC(=O)O[C@@H]1[C@@H](O)[C@@H ](O)O[C@H](CO[S](N)(=O)=O)[C@H]1OC(C)=O; O=S(=O)(OCC1OC(O)C(O)C(OC(=O)C)C1OC(=O) C)N |
3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-glucopyranose; 3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-glucose; 3,4-di-O-acetyl-6-O-sulfamoyl-D-glucose; 3,4-di-O-acetyl-6-O-sulfamoyl-glucose |
| 40865 |  SG5 ZINC000098209401 |
1 | C15 H25 N O11 S | InChI=1S/C15H25NO11S/c1-4 -9(17)25-12-8(7-23-28(16, 21)22)24-15(20)14(27-11(1 9)6-3)13(12)26-10(18)5-2/ h8,12-15,20H,4-7H2,1-3H3, (H2,16,21,22)/t8-,12-,13+ ,14-,15+/m1/s1; TUQHVAPJYYJQSN-WMNSZERYSA-N |
CCC(=O)O[CH]1[CH](O)O[CH](CO[S](N)(=O)=O )[CH](OC(=O)CC)[CH]1OC(=O)CC; CCC(=O)OC1 C(OC(C(C1OC(=O)CC)OC(=O)CC)O)COS(=O)(=O) N; CCC(=O)O[C@H]1[C@@H](O)O[C@H](CO[S](N )(=O)=O)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC; O=S(=O)(OCC1OC(O)C(OC(=O)CC)C(OC(=O)CC) C1OC(=O)CC)N; CCC(=O)O[C@@H]1[C@H](O[C@@ H]([C@@H]([C@H]1OC(=O)CC)OC(=O)CC)O)COS( =O)(=O)N |
2,3,4-tri-O-propanoyl-6-O-sulfamoyl-alpha-D-glucopyranose; 2,3,4-tri-O-propanoyl-6-O-sulfamoyl-alpha-D-glucose; 2,3,4-tri-O-propanoyl-6-O-sulfamoyl-D-glucose; 2,3,4-tri-O-propanoyl-6-O-sulfamoyl-glucose |
| 40866 |  SG6 ZINC000098209402 |
1 | C8 H15 N O9 S | InChI=1S/C8H15NO9S/c1-3(1 0)17-7-4(2-16-19(9,14)15) 18-8(13)6(12)5(7)11/h4-8, 11-13H,2H2,1H3,(H2,9,14,1 5)/t4-,5-,6-,7+,8+/m1/s1; FXBYYANFSLVRSY-YQXRAVKXSA-N |
CC(=O)O[CH]1[CH](O)[CH](O)[CH](O)O[CH]1C O[S](N)(=O)=O; CC(=O)O[C@@H]1[C@H](O)[C@ @H](O)[C@@H](O)O[C@@H]1CO[S](N)(=O)=O; C C(=O)OC1C(OC(C(C1O)O)O)COS(=O)(=O)N; CC( =O)O[C@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O )O)COS(=O)(=O)N; O=S(=O)(OCC1OC(O)C(O)C( O)C1OC(=O)C)N |
4-O-acetyl-6-O-sulfamoyl-alpha-D-galactopyranose; 4-O-acetyl-6-O-sulfamoyl-alpha-D-galactose; 4-O-acetyl-6-O-sulfamoyl-D-galactose; 4-O-acetyl-6-O-sulfamoyl-galactose |
| 40867 |  SG7 ZINC000098209403 |
1 | C10 H17 N O10 S | InChI=1S/C10H17NO10S/c1-4 (12)19-8-6(3-18-22(11,16) 17)21-10(15)7(14)9(8)20-5 (2)13/h6-10,14-15H,3H2,1- 2H3,(H2,11,16,17)/t6-,7+, 8-,9-,10+/m1/s1; XQYNJXXCRGRITM-ZOZBQHSOSA-N |
CC(=O)OC1C(OC(C(C1OC(=O)C)O)O)COS(=O)(=O )N; CC(=O)O[C@@H]1[C@H](O[C@@H]([C@H]([C @H]1OC(=O)C)O)O)COS(=O)(=O)N; CC(=O)O[CH ]1[CH](O)[CH](O)O[CH](CO[S](N)(=O)=O)[CH ]1OC(C)=O; CC(=O)O[C@@H]1[C@H](O)[C@@H]( O)O[C@H](CO[S](N)(=O)=O)[C@H]1OC(C)=O; O =S(=O)(OCC1OC(O)C(O)C(OC(=O)C)C1OC(=O)C) N |
3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-mannopyranose; 3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-mannose; 3,4-di-O-acetyl-6-O-sulfamoyl-D-mannose; 3,4-di-O-acetyl-6-O-sulfamoyl-mannose |
| 40868 |  SG8 |
1 | C28 H26 Cl F2 N3 O S | InChI=1S/C28H26ClF2N3OS/c 1-32-20-5-7-21(8-6-20)34( 16-17-3-2-4-19(15-17)18-1 1-13-33-14-12-18)28(35)27 -25(29)24-22(30)9-10-23(3 1)26(24)36-27/h2-4,9-15,2 0-21,32H,5-8,16H2,1H3/t20 -,21-; RXZDWPYJFCAZCW-MEMLXQNLSA-N |
CN[C@H]1CC[C@@H](CC1)N(Cc2cccc(c2)c3ccnc c3)C(=O)c4sc5c(F)ccc(F)c5c4Cl; CNC1CCC(C C1)N(Cc2cccc(c2)c3ccncc3)C(=O)c4c(c5c(cc c(c5s4)F)F)Cl; CN[CH]1CC[CH](CC1)N(Cc2cc cc(c2)c3ccncc3)C(=O)c4sc5c(F)ccc(F)c5c4C l; Fc1ccc(F)c2sc(c(Cl)c12)C(=O)N(C3CCC(N C)CC3)Cc5cccc(c4ccncc4)c5 |
3-chloro-4,7-difluoro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(pyridin-4-yl)benzyl]-1-benzothiophene-2-carboxamide |
| 40869 |  SG9 |
1 | C63 H95 Cl O21 | InChI=1S/C63H95ClO21/c1-3 3(19-42(67)18-17-35(3)64) 20-53-55(72)57-39(7)58(79 -53)59(73)63(75)31-51(70) 37(5)52(85-63)16-14-12-13 -15-44-22-43(68)27-61(81- 44)29-47(76-11)23-45(82-6 1)25-50(69)38(6)56(78-41( 9)66)36(4)34(2)21-49-28-6 0(10,74)32-62(84-49)30-48 (77-40(8)65)24-46(83-62)2 6-54(71)80-57/h13,15,17-1 8,36-39,42-49,51-53,55-59 ,67-68,70,72-75H,1-3,12,1 4,16,19-32H2,4-11H3/b15-1 3-,18-17+/t36-,37-,38-,39 -,42-,43+,44+,45+,46-,47+ ,48+,49+,51+,52-,53-,55-, 56+,57-,58-,59+,60+,61-,6 2-,63-/m1/s1; ICXJVZHDZFXYQC-XKQUEHJYSA-N |
CO[CH]1C[CH]2CC(=O)[CH](C)[CH](OC(C)=O)[ CH](C)C(=C)C[CH]3C[C](C)(O)C[C]4(C[CH](C [CH](CC(=O)O[CH]5[CH](C)[CH](O[CH](CC(=C )C[CH](O)C=CC(Cl)=C)[CH]5O)[CH](O)[C]6(O )C[CH](O)[CH](C)[CH](CCCC=C[CH]7C[CH](O) C[C](C1)(O2)O7)O6)O4)OC(C)=O)O3; CC1C2CC CC=CC3CC(CC4(O3)CC(CC(O4)CC(=O)C(C(C(C(= C)CC5CC(CC6(O5)CC(CC(O6)CC(=O)OC7C(C(C(C (O2)(CC1O)O)O)OC(C7O)CC(=C)CC(C=CC(=C)Cl )O)C)OC(=O)C)(C)O)C)OC(=O)C)C)OC)O; CO[C @H]1C[C@H]2CC(=O)[C@@H](C)[C@@H](OC(C)=O )[C@H](C)C(=C)C[C@H]3C[C@](C)(O)C[C@@]4( C[C@H](C[C@H](CC(=O)O[C@@H]5[C@@H](C)[C@ @H](O[C@H](CC(=C)C[C@H](O)/C=C/C(Cl)=C)[ C@H]5O)[C@H](O)[C@@]6(O)C[C@H](O)[C@@H]( C)[C@@H](CCC\C=C/[C@H]7C[C@H](O)C[C@](C1 )(O2)O7)O6)O4)OC(C)=O)O3; C[C@H]1[C@H]2C CC/C=C\[C@H]3C[C@@H](C[C@]4(O3)C[C@H](C[ C@H](O4)CC(=O)[C@H]([C@H]([C@@H](C(=C)C[ C@H]5C[C@](C[C@]6(O5)C[C@H](C[C@@H](O6)C C(=O)O[C@@H]7[C@H]([C@H]([C@@H]([C@](O2) (C[C@@H]1O)O)O)O[C@@H]([C@H]7O)CC(=C)C[C @@H](/C=C/C(=C)Cl)O)C)OC(=O)C)(C)O)C)OC( =O)C)C)OC)O |
Spongistatin-1 |
| 40870 |  SGA DB01818 ZINC000005829868 |
18 | C6 H12 O9 S | InChI=1S/C6H12O9S/c7-1-2- 3(8)5(15-16(11,12)13)4(9) 6(10)14-2/h2-10H,1H2,(H,1 1,12,13)/t2-,3+,4-,5+,6-/ m1/s1; HHRMGTRTCHNCRO-FDROIEKHSA-N |
O=S(=O)(OC1C(O)C(OC(O)C1O)CO)O; OC[CH]1O [CH](O)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O; OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[S](O )(=O)=O)[C@H]1O; C(C1C(C(C(C(O1)O)O)OS(= O)(=O)O)O)O; C([C@@H]1[C@@H]([C@@H]([C@H ]([C@@H](O1)O)O)OS(=O)(=O)O)O)O |
3-O-sulfo-beta-D-galactopyranose; O3-SULFONYLGALACTOSE; 3-O-sulfo-beta-D-galactose; 3-O-sulfo-D-galactose; 3-O-sulfo-galactose |
| 40871 |  SGB ZINC000058650096 |
0 | C7 H16 N O5 P | InChI=1S/C7H16NO5P/c1-5(2 )13-14(3,11)12-4-6(8)7(9) 10/h5-6H,4,8H2,1-3H3,(H,9 ,10)/t6-,14-/m0/s1; RQYSKTURKPPJTP-MDAAJZPYSA-N |
CC(C)O[P@](=O)(C)OC[C@@H](C(=O)O)N; CC(C )OP(=O)(C)OCC(C(=O)O)N; CC(C)O[P@@](C)(= O)OC[C@H](N)C(O)=O; CC(C)O[P](C)(=O)OC[C H](N)C(O)=O; O=P(OCC(N)C(=O)O)(OC(C)C)C |
O-[(S)-METHYL(1-METHYLETHOXY)PHOSPHORYL]-L-SERINE |
| 40872 |  SGC DB03584 |
65 | C6 H12 O5 S | InChI=1S/C6H12O5S/c7-1-2- 5(12)3(8)4(9)6(10)11-2/h2 -10,12H,1H2/t2-,3-,4-,5-, 6-/m1/s1; KGSURTOFVLAWDC-QZABAPFNSA-N |
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O) O)O)S)O; OC[C@H]1O[C@@H](O)[C@H](O)[C@@H ](O)[C@@H]1S; OC1C(S)C(OC(O)C1O)CO; C(C1 C(C(C(C(O1)O)O)O)S)O; OC[CH]1O[CH](O)[CH ](O)[CH](O)[CH]1S |
4-thio-beta-D-glucopyranose; 4-DEOXY-4-THIO-BETA-D-GLUCOPYRANOSE; 4-thio-beta-D-glucose; 4-thio-D-glucose; 4-thio-glucose |
| 40873 |  SGD CHEMBL1159476 |
3 | C6 H12 O5 S | InChI=1S/C6H12O5S/c7-3-2( 1-12)11-6(10)5(9)4(3)8/h2 -10,12H,1H2/t2-,3-,4+,5-, 6+/m1/s1; OMLRWUJGVBOYQP-DVKNGEFBSA-N |
C(C1C(C(C(C(O1)O)O)O)O)S; OC1C(O)C(OC(O) C1O)CS; O[C@H]1O[C@H](CS)[C@@H](O)[C@H]( O)[C@H]1O; O[CH]1O[CH](CS)[CH](O)[CH](O) [CH]1O; C([C@@H]1[C@H]([C@@H]([C@H]([C@H ](O1)O)O)O)O)S |
6-thio-alpha-D-glucopyranose; 6-thio-alpha-D-glucose; 6-thio-D-glucose; 6-thio-glucose |
| 40874 |  SGE CHEMBL465678 ZINC000000895645 |
2 | C20 H15 N O4 | InChI=1S/C20H15NO4/c1-21- 8-15-12(4-5-16-20(15)25-1 0-22-16)13-3-2-11-6-17-18 (24-9-23-17)7-14(11)19(13 )21/h2-7H,8-10H2,1H3; CIUHLXZTZWTVFL-UHFFFAOYSA-N |
CN1Cc2c(ccc3c2OCO3)-c4c1c5cc6c(cc5cc4)OC O6; C[N@@]1Cc2c(ccc3c2OCO3)-c4c1c5cc6c(c c5cc4)OCO6; CN1Cc2c3OCOc3ccc2c4ccc5cc6OC Oc6cc5c14 |
13-methyl-13,14-dihydro[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridine |
| 40875 |  SGF ZINC000064633940 |
5 | C24 H47 N O10 S | InChI=1S/C24H47NO10S/c1-2 -3-4-5-6-7-8-9-10-11-12-1 3-14-15-19(27)18(25)17-33 -24-22(29)23(35-36(30,31) 32)21(28)20(16-26)34-24/h 14-15,18-24,26-29H,2-13,1 6-17,25H2,1H3,(H,30,31,32 )/b15-14+/t18-,19+,20+,21 -,22+,23-,24+/m0/s1; BXSULSOCJNTUJS-YTBMLWRQSA-N |
O=S(=O)(O)OC1C(O)C(OC(OCC(N)C(O)/C=C/CCC CCCCCCCCCC)C1O)CO; CCCCCCCCCCCCCC=C[CH]( O)[CH](N)CO[CH]1O[CH](CO)[CH](O)[CH](O[S ](O)(=O)=O)[CH]1O; CCCCCCCCCCCCCC=CC(C(C OC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)N)O; CC CCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@ H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O )O)N)O; CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H ](N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[S ](O)(=O)=O)[C@H]1O |
(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl 3-O-sulfo-beta-D-galactopyranoside; Sphingosine-1-galactoside-3-sulfate |
| 40876 |  SGG CHEMBL455185 ZINC000031393671 |
3 | C18 H22 Cl2 N O3 P | InChI=1S/C18H22Cl2NO3P/c1 -13(15-7-8-17(19)18(20)9- 15)21-10-16(22)12-25(23,2 4)11-14-5-3-2-4-6-14/h2-9 ,13,16,21-22H,10-12H2,1H3 ,(H,23,24)/t13-,16-/m0/s1; ZODSPDOOCZZEIM-BBRMVZONSA-N |
CC(c1ccc(c(c1)Cl)Cl)NCC(CP(=O)(Cc2ccccc2 )O)O; C[C@H](NC[C@H](O)C[P](O)(=O)Cc1ccc cc1)c2ccc(Cl)c(Cl)c2; C[C@@H](c1ccc(c(c1 )Cl)Cl)NC[C@@H](CP(=O)(Cc2ccccc2)O)O; C[ CH](NC[CH](O)C[P](O)(=O)Cc1ccccc1)c2ccc( Cl)c(Cl)c2 |
[(2~{S})-3-[[(1~{S})-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxidanyl-propyl]-(phenylmethyl)phosphinic acid |
| 40877 |  SGH |
1 | C17 H13 F3 N2 | InChI=1S/C17H13F3N2/c1-12 -7-8-14(11-15(12)17(18,19 )20)22-10-9-21-16(22)13-5 -3-2-4-6-13/h2-11H,1H3; WGIXOUDUFXBHSC-UHFFFAOYSA-N |
Cc1ccc(cc1C(F)(F)F)n2ccnc2c3ccccc3 | 1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenyl-imidazole |
| 40878 |  SGI ZINC000002556352 |
2 | C9 H11 N O2 | InChI=1S/C9H11NO2/c10-9(1 2)6-3-7-1-4-8(11)5-2-7/h1 -2,4-5,11H,3,6H2,(H2,10,1 2); OEHZEBOCZWCVMK-UHFFFAOYSA-N |
NC(=O)CCc1ccc(O)cc1; O=C(N)CCc1ccc(O)cc1 ; c1cc(ccc1CCC(=O)N)O |
3-(4-hydroxyphenyl)propanamide |
| 40879 |  SGJ |
1 | C6 H13 N O3 S | InChI=1S/C6H13NO3S/c8-2-3 -6(11)5(10)4(9)1-7-3/h3-1 1H,1-2H2/t3-,4+,5-,6-/m1/ s1; NSHHSUUKQHDEOL-JGWLITMVSA-N |
C1C(C(C(C(N1)CO)S)O)O; OC[CH]1NC[CH](O)[ CH](O)[CH]1S; OC[C@H]1NC[C@H](O)[C@@H](O )[C@@H]1S; C1[C@@H]([C@H]([C@@H]([C@H](N 1)CO)S)O)O |
1,4-dideoxy-4-thio-nojirimycin |
| 40880 |  SGK ZINC000021953256 |
0 | C8 H10 N2 O2 | InChI=1S/C8H10N2O2/c11-8( 12)6-9-5-7-3-1-2-4-10-7/h 1-4,9H,5-6H2,(H,11,12); MDMCWJVDDJDEGI-UHFFFAOYSA-N |
OC(=O)CNCc1ccccn1; c1ccnc(c1)CNCC(=O)O | 2-(pyridin-2-ylmethylamino)ethanoic acid |
| 40881 |  SGL DB01684 |
2 | C3 H8 O3 S | InChI=1S/C3H8O3S/c4-1-3(5 )2-7-6/h3-6H,1-2H2/t3-/m1 /s1; DLQCXFUWHQZWJQ-GSVOUGTGSA-N |
C([C@H](CSO)O)O; OC[CH](O)CSO; OCC(O)CSO ; C(C(CSO)O)O; OC[C@@H](O)CSO |
1-HYDROXY-1-THIO-GLYCEROL |
| 40882 |  SGM DB03864 ZINC000003860581 |
0 | C3 H8 O2 S | InChI=1S/C3H8O2S/c4-1-3(5 )2-6/h3-6H,1-2H2/t3-/m1/s 1; PJUIMOJAAPLTRJ-GSVOUGTGSA-N |
C([C@H](CS)O)O; OC[CH](O)CS; OCC(O)CS; O C[C@@H](O)CS; C(C(CS)O)O |
MONOTHIOGLYCEROL |
| 40883 |  SGN DB03959 |
170 | C6 H13 N O11 S2 | InChI=1S/C6H13NO11S2/c8-4 -2(1-17-20(14,15)16)18-6( 10)3(5(4)9)7-19(11,12)13/ h2-10H,1H2,(H,11,12,13)(H ,14,15,16)/t2-,3-,4-,5-,6 +/m1/s1; DQTRACMFIGDHSN-UKFBFLRUSA-N |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N S(=O)(=O)O)O)O)OS(=O)(=O)O; O[CH]1O[CH]( CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1N[S](O )(=O)=O; C(C1C(C(C(C(O1)O)NS(=O)(=O)O)O) O)OS(=O)(=O)O; O=S(=O)(O)OCC1OC(O)C(NS(= O)(=O)O)C(O)C1O; O[C@H]1O[C@H](CO[S](O)( =O)=O)[C@@H](O)[C@H](O)[C@H]1N[S](O)(=O) =O |
2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose; N,O6-DISULFO-GLUCOSAMINE; 6-O-sulfo-N-sulfo-alpha-D-glucosamine; 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucose; 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucose; 2-deoxy-6-O-sulfo-2-(sulfoamino)-glucose |
| 40884 |  SGO CHEMBL5286485 ZINC000012886278 |
1 | C22 H25 N O3 | InChI=1S/C22H25NO3/c1-15- 6-9-18(10-7-15)20(14-22(2 5)26)23-21(24)13-16-8-11- 17-4-2-3-5-19(17)12-16/h6 -12,20H,2-5,13-14H2,1H3,( H,23,24)(H,25,26)/t20-/m0 /s1; IRCYEUOLXYXORC-FQEVSTJZSA-N |
Cc1ccc(cc1)[C@H](CC(O)=O)NC(=O)Cc2ccc3CC CCc3c2; Cc1ccc(cc1)C(CC(=O)O)NC(=O)Cc2cc c3c(c2)CCCC3; Cc1ccc(cc1)[CH](CC(O)=O)NC (=O)Cc2ccc3CCCCc3c2; Cc1ccc(cc1)[C@H](CC (=O)O)NC(=O)Cc2ccc3c(c2)CCCC3 |
(3S)-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid |
| 40885 |  SGP DB03178 |
9 | C10 H12 N5 O6 P S | InChI=1S/C10H12N5O6PS/c11 -10-13-7-4(8(17)14-10)12- 2-15(7)9-6-5(3(1-16)19-9) 20-22(18,23)21-6/h2-3,5-6 ,9,16H,1H2,(H,18,23)(H3,1 1,13,14,17)/t3-,5-,6-,9-, 22+/m1/s1; QZEROIIFJLCOOE-FHIGPPGSSA-N |
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO)[CH]4 O[P](O)(=S)O[CH]34; NC1=Nc2n(cnc2C(=O)N1 )[C@@H]3O[C@H](CO)[C@H]4O[P@](O)(=S)O[C@ @H]34; S=P1(OC2C(OC(C2O1)CO)n3c4N=C(N)NC (=O)c4nc3)O; c1nc2c(n1[C@H]3[C@H]4[C@@H] ([C@H](O3)CO)O[P@](=S)(O4)O)N=C(NC2=O)N; c1nc2c(n1C3C4C(C(O3)CO)OP(=S)(O4)O)N=C( NC2=O)N |
GUANOSINE-2',3'-CYCLOPHOSPHOROTHIOATE |
| 40886 |  SGR ZINC000058638782 |
0 | C4 H11 N2 O5 P | InChI=1S/C4H11N2O5P/c1-10 -12(6,9)11-2-3(5)4(7)8/h3 H,2,5H2,1H3,(H2,6,9)(H,7, 8)/t3-,12+/m0/s1; SQHZWLBEEDRWJP-UCWKHXCOSA-N |
O=P(OC)(OCC(N)C(=O)O)N; COP(=O)(N)OCC(C( =O)O)N; CO[P@](=O)(N)OC[C@@H](C(=O)O)N; CO[P@@](N)(=O)OC[C@H](N)C(O)=O; CO[P](N) (=O)OC[CH](N)C(O)=O |
O-[(R)-AMINO(METHOXY)PHOSPHORYL]-L-SERINE |
| 40887 |  SGS ZINC000004095571 |
0 | C17 H22 O10 | InChI=1S/C17H22O10/c1-24- 9-5-8(6-10(25-2)13(9)20)3 -4-12(19)27-17-16(23)15(2 2)14(21)11(7-18)26-17/h3- 6,11,14-18,20-23H,7H2,1-2 H3/b4-3+/t11-,14-,15+,16- ,17+/m1/s1; XRKBRPFTFKKHEF-DGDBGZAXSA-N |
COc1cc(cc(c1O)OC)C=CC(=O)OC2C(C(C(C(O2)C O)O)O)O; COc1cc(cc(c1O)OC)\C=C\C(=O)O[C@ H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O ; COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@ @H](O)[C@H](O)[C@H]2O)cc(OC)c1O; COc1cc( C=CC(=O)O[CH]2O[CH](CO)[CH](O)[CH](O)[CH ]2O)cc(OC)c1O; O=C(OC1OC(C(O)C(O)C1O)CO) \C=C\c2cc(OC)c(O)c(OC)c2 |
(E)-(2S,3R,4S,5S,6R)-TETRAHYDRO-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)-2H-PYRAN-2-YL 3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)ACRYLATE; 1-O-SINAPOYL-BETA-D-GLUCOSE |
| 40888 |  SGT |
1 | C10 H16 N5 O12 P3 S | InChI=1S/C10H16N5O12P3S/c 11-10-13-8-7(9(31)14-10)1 2-3-15(8)6-1-4(16)5(25-6) 2-24-29(20,21)27-30(22,23 )26-28(17,18)19/h3-6,16H, 1-2H2,(H,20,21)(H,22,23)( H2,17,18,19)(H3,11,13,14, 31)/t4-,5+,6+/m0/s1; BXZRFHUVVWIHMV-KVQBGUIXSA-N |
P(=O)(O)(O)OP(OP(=O)(O)OCC1OC(CC1O)n2cnc 3C(=S)NC(=Nc23)N)(O)=O; NC1=Nc2n(cnc2C(= S)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P]( O)(=O)O[P](O)(O)=O)O3; NC1=Nc2n(cnc2C(=S )N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[ P](O)(=O)O[P](O)(O)=O)O3; c1nc2c(n1C3CC( C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=C (NC2=S)N; c1nc2c(n1[C@H]3C[C@@H]([C@H](O 3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC 2=S)N |
2-amino-9-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-1,9-dihydro-6H-purine-6-thione |
| 40889 |  SGU |
1 | C5 H10 O3 | InChI=1S/C5H10O3/c1-4-2-3 -5(6,7)8-4/h4,6-7H,2-3H2, 1H3/t4-/m0/s1; MGKWNPVXYGZJRN-BYPYZUCNSA-N |
C[C@H]1CCC(O1)(O)O; CC1CCC(O)(O)O1; CC1C CC(O1)(O)O; C[C@H]1CCC(O)(O)O1; C[CH]1CC C(O)(O)O1 |
(5S)-5-methyloxolane-2,2-diol |
| 40890 |  SGV CHEMBL101892 ZINC000004217438 |
19 | C12 H15 N5 O5 | InChI=1S/C12H15N5O5/c13-9 -6-4(10(14)21)1-17(11(6)1 6-3-15-9)12-8(20)7(19)5(2 -18)22-12/h1,3,5,7-8,12,1 8-20H,2H2,(H2,14,21)(H2,1 3,15,16)/t5-,7-,8-,12-/m1 /s1; OBZJZDHRXBKKTJ-JTFADIMSSA-N |
c1c(c2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)C(=O) N; O=C(c2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N )N; NC(=O)c1cn([CH]2O[CH](CO)[CH](O)[CH] 2O)c3ncnc(N)c13; c1c(c2c(ncnc2n1[C@H]3[C @@H]([C@@H]([C@H](O3)CO)O)O)N)C(=O)N; NC (=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H] 2O)c3ncnc(N)c13 |
SANGIVAMYCIN; 4-amino-7-beta-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide |
| 40891 |  SGW ZINC000146260947 |
2 | C16 H12 Cl N O2 | InChI=1S/C16H12ClNO2/c1-2 0-15-4-2-3-12-13(15)9-14( 18-16(12)19)10-5-7-11(17) 8-6-10/h2-9H,1H3,(H,18,19 ); HOGRHKSROKQSOE-UHFFFAOYSA-N |
Clc3ccc(C2=Cc1c(cccc1OC)C(=O)N2)cc3; COc 1cccc2c1C=C(NC2=O)c3ccc(cc3)Cl; COc1cccc 2C(=O)NC(=Cc12)c3ccc(Cl)cc3 |
3-(4-chlorophenyl)-5-methoxyisoquinolin-1(2H)-one |
| 40892 |  SGX ZINC000058638783 |
0 | C4 H11 N2 O5 P | InChI=1S/C4H11N2O5P/c1-10 -12(6,9)11-2-3(5)4(7)8/h3 H,2,5H2,1H3,(H2,6,9)(H,7, 8)/t3-,12-/m0/s1; SQHZWLBEEDRWJP-CMEQDNRLSA-N |
O=P(OC)(OCC(N)C(=O)O)N; COP(=O)(N)OCC(C( =O)O)N; CO[P@](N)(=O)OC[C@H](N)C(O)=O; C OP(=O)(N)OC[C@@H](C(=O)O)N; CO[P](N)(=O) OC[CH](N)C(O)=O |
O-[(S)-AMINO(METHOXY)PHOSPHORYL]-L-SERINE |
| 40893 |  SGZ ZINC000039248410 |
0 | C12 H10 O | InChI=1S/C12H10O/c13-9-8- 11-6-3-5-10-4-1-2-7-12(10 )11/h1-7,9H,8H2; CCHAJZURXPPHJU-UHFFFAOYSA-N |
O=CCc1cccc2ccccc12; c1ccc2c(c1)cccc2CC=O | 2-naphthalen-1-ylethanal |
| 40894 |  SH0 ZINC000263620907 |
4 | C42 H52 N4 O16 | InChI=1S/C42H52N4O16/c1-4 1(17-39(59)60)23(5-9-35(5 1)52)29-14-27-21(11-37(55 )56)19(3-7-33(47)48)25(43 -27)13-26-20(4-8-34(49)50 )22(12-38(57)58)28(44-26) 15-31-42(2,18-40(61)62)24 (6-10-36(53)54)30(46-31)1 6-32(41)45-29/h14-16,19,2 1,23-26,30,45-46H,3-13,17 -18H2,1-2H3,(H,47,48)(H,4 9,50)(H,51,52)(H,53,54)(H ,55,56)(H,57,58)(H,59,60) (H,61,62)/b29-14-,31-15-, 32-16-/t19-,21-,23+,24+,2 5+,26-,30+,41-,42-/m0/s1; PTDGOSZHGZMQAZ-IIRIWOCESA-N |
C[C]1(CC(O)=O)[CH](CCC(O)=O)[CH]2NC1=CC3 =N[CH](C[CH]4N=C(C=C5NC(=C2)[C](C)(CC(O) =O)[CH]5CCC(O)=O)[CH](CC(O)=O)[CH]4CCC(O )=O)C(=C3CC(O)=O)CCC(O)=O; C[C@@]\1([C@@ H](C2/C=C\3/[C@@]([C@@H](/C(=C/C4=N[C@H] (C[C@H]5C(=C(C(=N5)/C=C1\N2)CC(=O)O)CCC( =O)O)[C@H]([C@@H]4CC(=O)O)CCC(=O)O)/N3)C CC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O; C[C @]/1(CC(O)=O)[C@H](CCC(O)=O)[C@@H]\2NC/1 =C/C3=N[C@@H](C[C@H]4N=C(/C=C/5NC(=C\2)\ [C@@](C)(CC(O)=O)[C@@H]/5CCC(O)=O)[C@@H] (CC(O)=O)[C@@H]4CCC(O)=O)C(=C3CC(O)=O)CC C(O)=O; CC1(C(C2C=C3C(C(C(=CC4=NC(CC5C(= C(C(=N5)C=C1N2)CC(=O)O)CCC(=O)O)C(C4CC(= O)O)CCC(=O)O)N3)CCC(=O)O)(C)CC(=O)O)CCC( =O)O)CC(=O)O; O=C(O)CCC1=C(C2=NC1CC5N=C( C=C4NC(=CC3NC(=C2)C(C)(C3CCC(=O)O)CC(=O) O)C(CC(=O)O)(C)C4CCC(=O)O)C(CC(=O)O)C5CC C(=O)O)CC(=O)O |
3,3',3'',3'''-[(1R,2S,3S,4S,7S,8S,11S,12S,13S,16S,19S)-3,8,13,17-tetrakis(carboxylatomethyl)-8,13-dimethyl-1,2,3,4,7,8,11,12,13,16,19,20,22,24-tetradecahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoate; Sirohydrochlorin |
| 40895 |  SH1 ZINC000016051599 |
1 | C20 H34 N6 O6 S | InChI=1S/C20H34N6O6S/c1-1 4(18(29)25-16(12-27)8-5-1 0-23-20(21)22)24-19(30)17 (13-28)26-33(31,32)11-9-1 5-6-3-2-4-7-15/h2-4,6-7,1 4,16-17,26-28H,5,8-13H2,1 H3,(H,24,30)(H,25,29)(H4, 21,22,23)/t14-,16-,17+/m0 /s1; RWZMJXITHWDHNE-BHYGNILZSA-N |
O=C(NC(CCC/N=C(\N)N)CO)C(NC(=O)C(NS(=O)( =O)CCc1ccccc1)CO)C; CC(C(=O)NC(CCCN=C(N) N)CO)NC(=O)C(CO)NS(=O)(=O)CCc1ccccc1; C[ C@H](NC(=O)[C@@H](CO)N[S](=O)(=O)CCc1ccc cc1)C(=O)N[C@H](CO)CCCN=C(N)N; C[C@@H](C (=O)N[C@@H](CCCN=C(N)N)CO)NC(=O)[C@@H](C O)NS(=O)(=O)CCc1ccccc1; C[CH](NC(=O)[CH] (CO)N[S](=O)(=O)CCc1ccccc1)C(=O)N[CH](CO )CCCN=C(N)N |
N-[(2-PHENYLETHYL)SULFONYL]-D-SERYL-N-[(1S)-4-[(DIAMINOMETHYLENE)AMINO]-1-(HYDROXYMETHYL)BUTYL]-L-ALANINAMIDE |
| 40896 |  SH2 ZINC000098209405 |
2 | C18 H26 N2 O6 | InChI=1S/C18H26N2O6/c1-18 (2,10-21)16(23)17(24)20-8 -6-15(22)19-7-5-12-3-4-13 -14(9-12)26-11-25-13/h3-4 ,9,16,21,23H,5-8,10-11H2, 1-2H3,(H,19,22)(H,20,24)/ t16-/m0/s1; WTOXXQQUHIAOIP-INIZCTEOSA-N |
CC(C)(CO)C(C(=O)NCCC(=O)NCCc1ccc2c(c1)OC O2)O; CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCc1c cc2c(c1)OCO2)O; CC(C)(CO)[CH](O)C(=O)NCC C(=O)NCCc1ccc2OCOc2c1; CC(C)(CO)[C@@H](O )C(=O)NCCC(=O)NCCc1ccc2OCOc2c1; O=C(NCCC (=O)NCCc1ccc2OCOc2c1)C(O)C(C)(C)CO |
(R)-N-(3-((2-(benzo[d][1,3]dioxol-5-yl)ethyl)amino)-3-oxopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide |
| 40897 |  SH3 ZINC000098209406 |
16 | C18 H27 N2 O9 P | InChI=1S/C18H27N2O9P/c1-1 8(2,10-29-30(24,25)26)16( 22)17(23)20-8-6-15(21)19- 7-5-12-3-4-13-14(9-12)28- 11-27-13/h3-4,9,16,22H,5- 8,10-11H2,1-2H3,(H,19,21) (H,20,23)(H2,24,25,26)/t1 6-/m0/s1; OQCPPROGRWYIDC-INIZCTEOSA-N |
CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCc1cc c2c(c1)OCO2)O; CC(C)(CO[P](O)(O)=O)[CH]( O)C(=O)NCCC(=O)NCCc1ccc2OCOc2c1; CC(C)(C OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCc1ccc2c (c1)OCO2)O; CC(C)(CO[P](O)(O)=O)[C@@H](O )C(=O)NCCC(=O)NCCc1ccc2OCOc2c1; O=P(O)(O )OCC(C)(C)C(O)C(=O)NCCC(=O)NCCc1ccc2OCOc 2c1 |
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide |
| 40898 |  SH4 DB08545 |
2 | C17 H19 N O4 P | InChI=1S/C17H20NO4P/c1-13 (16-6-4-3-5-7-16)22-23(20 ,21)12-15-8-10-17(11-9-15 )18-14(2)19/h3-11,13H,12H 2,1-2H3,(H,18,19)(H,20,21 )/p-1/t13-/m0/s1; YPTMOJMDCPUCJT-ZDUSSCGKSA-M |
C[C@H](O[P]([O-])(=O)Cc1ccc(NC(C)=O)cc1) c2ccccc2; C[CH](O[P]([O-])(=O)Cc1ccc(NC( C)=O)cc1)c2ccccc2; CC(c1ccccc1)OP(=O)(Cc 2ccc(cc2)NC(=O)C)[O-]; C[C@@H](c1ccccc1) OP(=O)(Cc2ccc(cc2)NC(=O)C)[O-]; O=C(Nc1c cc(cc1)CP([O-])(=O)OC(c2ccccc2)C)C |
(1R)-1-PHENYLETHYL 4-(ACETYLAMINO)BENZYLPHOSPHONATE; (1S)-1PHENYLETHYL [4-(ACETYLAMINO) BENZYL] PHOSPHATE |
| 40899 |  SH5 |
2 | C18 H27 Br N5 O8 P | InChI=1S/C18H27BrN5O8P/c1 9-7-5-3-1-2-4-6-12(25)32- 33(28,29)30-8-11-14(26)15 (27)18(31-11)24-10-23-13- 16(20)21-9-22-17(13)24/h9 -11,14-15,18,26-27H,1-8H2 ,(H,28,29)(H2,20,21,22)/t 11-,14-,15-,18-/m1/s1; UBTOIYSSWKLJCN-XKLVTHTNSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)COP(=O)(O)OC(=O)CCCCCCCBr)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O C(=O)CCCCCCCBr)[CH](O)[CH]3O; BrCCCCCCCC (=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O )C3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P ](O)(=O)OC(=O)CCCCCCCBr)[C@@H](O)[C@H]3O ; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O )OC(=O)CCCCCCCBr)O)O)N |
5'-O-[(S)-[(8-bromooctanoyl)oxy](hydroxy)phosphoryl]adenosine |
| 40900 |  SH6 ZINC000002504410 |
1 | C8 H15 Br O2 | InChI=1S/C8H15BrO2/c9-7-5 -3-1-2-4-6-8(10)11/h1-7H2 ,(H,10,11); BKJFDZSBZWHRNH-UHFFFAOYSA-N |
C(CCCC(=O)O)CCCBr; OC(=O)CCCCCCCBr; O=C( O)CCCCCCCBr |
8-bromooctanoic acid |
| 40901 |  SH7 CHEMBL383153 ZINC000013676449 |
13 | C17 H11 Cl O4 | InChI=1S/C17H11ClO4/c1-10 -5-6-15-11(7-10)8-14(17(2 0)22-15)16(19)21-13-4-2-3 -12(18)9-13/h2-9H,1H3; BZDNWZYKPRTPIF-UHFFFAOYSA-N |
Cc1ccc2OC(=O)C(=Cc2c1)C(=O)Oc3cccc(Cl)c3 ; Cc1ccc2c(c1)C=C(C(=O)O2)C(=O)Oc3cccc(c 3)Cl |
(3-chlorophenyl) 6-methyl-2-oxidanylidene-chromene-3-carboxylate |
| 40902 |  SH8 CHEMBL577123 ZINC000002023765 |
14 | C11 H8 O4 | InChI=1S/C11H8O4/c1-6-2-3 -9-7(4-6)5-8(10(12)13)11( 14)15-9/h2-5H,1H3,(H,12,1 3); FJICLQQBBFWGMZ-UHFFFAOYSA-N |
Cc1ccc2c(c1)C=C(C(=O)O2)C(=O)O; Cc1ccc2O C(=O)C(=Cc2c1)C(O)=O |
6-methyl-2-oxidanylidene-chromene-3-carboxylic acid |
| 40903 |  SH9 |
1 | C11 H12 N2 O S | InChI=1S/C11H12N2OS/c1-2- 14-8-4-3-5-9-7(8)6-10(15- 9)11(12)13/h3-6H,2H2,1H3, (H3,12,13); LOIXMYZGPMLLIW-UHFFFAOYSA-N |
CCOc1cccc2c1cc(s2)C(=N)N; [H]/N=C(\c1cc2 c(cccc2s1)OCC)/N; CCOc1cccc2sc(cc12)C(N) =N |
4-ethoxy-1-benzothiophene-2-carboximidamide |
| 40904 |  SHA CHEMBL309339 DB03819 ZINC000018169763 |
8 | C7 H7 N O3 | InChI=1S/C7H7NO3/c9-6-4-2 -1-3-5(6)7(10)8-11/h1-4,9 ,11H,(H,8,10); HBROZNQEVUILML-UHFFFAOYSA-N |
c1ccc(c(c1)C(=O)NO)O; O=C(c1ccccc1O)NO; ONC(=O)c1ccccc1O |
SALICYLHYDROXAMIC ACID |
| 40905 |  SHB CHEMBL490226 ZINC000004336491 |
0 | C7 H12 O7 | InChI=1S/C7H12O7/c1-13-7( 12)5-3(9)2(8)4(10)6(11)14 -5/h2-6,8-11H,1H3/t2-,3+, 4+,5-,6+/m0/s1; DICCNWCUKCYGNF-SXUWKVJYSA-N |
COC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O) [C@H]1O; COC(=O)[C@@H]1[C@@H]([C@@H]([C@ H]([C@@H](O1)O)O)O)O; O=C(OC)C1OC(O)C(O) C(O)C1O; COC(=O)C1C(C(C(C(O1)O)O)O)O; CO C(=O)[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O |
methyl beta-D-galactopyranuronate |
| 40906 |  SHC |
0 | C9 H19 N O2 S | InChI=1S/C9H19NO2S/c1-2-3 -4-5-6-13-7-8(10)9(11)12/ h8H,2-7,10H2,1H3,(H,11,12 )/t8-/m0/s1; NALKEWMBCJKRLB-QMMMGPOBSA-N |
CCCCCCSC[C@@H](C(=O)O)N; CCCCCCSCC(C(=O) O)N; CCCCCCSC[CH](N)C(O)=O; CCCCCCSC[C@H ](N)C(O)=O; O=C(O)C(N)CSCCCCCC |
S-HEXYLCYSTEINE |
| 40907 |  SHD ZINC000004097151 |
2 | C6 H12 O6 | InChI=1S/C6H12O6/c7-1-2-3 (8)4(9)5(10)6(11)12-2/h2- 11H,1H2/t2-,3-,4-,5+,6+/m 1/s1; WQZGKKKJIJFFOK-TVIMKVIFSA-N |
C([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)O )O)O)O; C(C1C(C(C(C(O1)O)O)O)O)O; OC[CH] 1O[CH](O)[CH](O)[CH](O)[CH]1O; OC1C(O)C( OC(O)C1O)CO; OC[C@H]1O[C@H](O)[C@@H](O)[ C@H](O)[C@@H]1O |
alpha-D-altropyranose; alpha-D-altrose; D-altrose; altrose |
| 40908 |  SHF CHEMBL1235931 DB02239 ZINC000000586584 |
12 | C5 H8 O3 | InChI=1S/C5H8O3/c1-4(6)2- 3-5(7)8/h2-3H2,1H3,(H,7,8 ); JOOXCMJARBKPKM-UHFFFAOYSA-N |
CC(=O)CCC(=O)O; CC(=O)CCC(O)=O; O=C(C)CC C(=O)O |
LAEVULINIC ACID; LEVULINIC ACID |
| 40909 |  SHG CHEMBL1235932 ZINC000004329335 |
26 | C6 H11 F O5 | InChI=1S/C6H11FO5/c7-3-5( 10)4(9)2(1-8)12-6(3)11/h2 -6,8-11H,1H2/t2-,3-,4-,5- ,6-/m1/s1; ZCXUVYAZINUVJD-QZABAPFNSA-N |
C(C1C(C(C(C(O1)O)F)O)O)O; OC[C@H]1O[C@@H ](O)[C@H](F)[C@@H](O)[C@@H]1O; OC[CH]1O[ CH](O)[CH](F)[CH](O)[CH]1O; C([C@@H]1[C@ H]([C@@H]([C@H]([C@@H](O1)O)F)O)O)O; FC1 C(O)C(O)C(OC1O)CO |
2-deoxy-2-fluoro-beta-D-glucopyranose; 2-deoxy-2-fluoro-beta-D-glucose; 2-deoxy-2-fluoro-D-glucose; 2-deoxy-2-fluoro-glucose |
| 40910 |  SHH CHEMBL98 DB02546 ZINC000001543873 |
41 | C14 H20 N2 O3 | InChI=1S/C14H20N2O3/c17-1 3(15-12-8-4-3-5-9-12)10-6 -1-2-7-11-14(18)16-19/h3- 5,8-9,19H,1-2,6-7,10-11H2 ,(H,15,17)(H,16,18); WAEXFXRVDQXREF-UHFFFAOYSA-N |
ONC(=O)CCCCCCC(=O)Nc1ccccc1; c1ccc(cc1)N C(=O)CCCCCCC(=O)NO; O=C(Nc1ccccc1)CCCCCC C(=O)NO |
OCTANEDIOIC ACID HYDROXYAMIDE PHENYLAMIDE; SAHA |
| 40911 |  SHI DB01664 |
7 | C6 H8 N2 O4 | InChI=1S/C6H8N2O4/c7-4(6( 10)11)1-3-2-12-8-5(3)9/h2 ,4H,1,7H2,(H,8,9)(H,10,11 )/t4-/m0/s1; ZKLGQYGPVBFAQQ-BYPYZUCNSA-N |
O=C(O)C(N)Cc1conc1O; c1c(c(no1)O)CC(C(=O )O)N; N[CH](Cc1conc1O)C(O)=O; c1c(c(no1) O)C[C@@H](C(=O)O)N; N[C@@H](Cc1conc1O)C( O)=O |
(S)-2-AMINO-3-(3-HYDROXY-ISOXAZOL-4-YL)PROPIONIC ACID; (S)-DES-ME-AMPA |
| 40912 |  SHL |
4 | C7 H6 O5 | InChI=1S/C7H6O5/c1-3-6(9) 4(8)2-5(12-3)7(10)11/h2,9 H,1H3,(H,10,11); ANRPPKUCFMTTIH-UHFFFAOYSA-N |
O=C1C=C(OC(=C1O)C)C(=O)O; CC1=C(C(=O)C=C (O1)C(=O)O)O; CC1=C(O)C(=O)C=C(O1)C(O)=O |
5-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic acid; Comenic acid |
| 40913 |  SHM DB03112 ZINC000005851657 |
4 | C11 H18 N2 O3 S | InChI=1S/C11H18N2O3S/c14- 9(15)5-3-1-2-4-8-10-7(6-1 7-8)12-11(16)13-10/h7-8,1 0H,1-6H2,(H,14,15)(H2,12, 13,16)/t7-,8-,10-/m0/s1; CUIOUBJXOZHWNJ-NRPADANISA-N |
OC(=O)CCCCC[CH]1SC[CH]2NC(=O)N[CH]12; C1 [C@H]2[C@@H]([C@@H](S1)CCCCCC(=O)O)NC(=O )N2; O=C1NC2C(SCC2N1)CCCCCC(=O)O; C1C2C( C(S1)CCCCCC(=O)O)NC(=O)N2; OC(=O)CCCCC[C @@H]1SC[C@@H]2NC(=O)N[C@H]12 |
HOMOBIOTIN; 6-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)-HEXANOIC ACID |
| 40914 |  SHN |
6 | C42 H46 N4 O16 | InChI=1S/C42H46N4O16/c1-4 1(17-39(59)60)23(5-9-35(5 1)52)29-14-27-21(11-37(55 )56)19(3-7-33(47)48)25(43 -27)13-26-20(4-8-34(49)50 )22(12-38(57)58)28(44-26) 15-31-42(2,18-40(61)62)24 (6-10-36(53)54)30(46-31)1 6-32(41)45-29/h13-16,23-2 4,44-45H,3-12,17-18H2,1-2 H3,(H,47,48)(H,49,50)(H,5 1,52)(H,53,54)(H,55,56)(H ,57,58)(H,59,60)(H,61,62) /b25-13-,29-14-,31-15-,32 -16-/t23?,24?,41-,42-/m0/ s1; KWIZRXMMFRBUML-OWSSXZAMSA-N |
CC1(/c/2c/c3n/c(c\c4c(c(c([nH]4)cc5nc(/c c(\[nH]2)/C1CCC(=O)O)C(=C5CCC(=O)O)CC(=O )O)CCC(=O)O)CC(=O)O)/C(C3CCC(=O)O)(C)CC( =O)O)CC(=O)O; C[C@]1(CC(O)=O)[C@H](CCC(O )=O)c2[nH]c1cc3nc(cc4[nH]c(cc5nc(c2)c(CC (O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C @@](C)(CC(O)=O)[C@@H]3CCC(O)=O; CC1(c2cc 3nc(cc4c(c(c([nH]4)cc5nc(cc([nH]2)C1CCC( =O)O)C(=C5CCC(=O)O)CC(=O)O)CCC(=O)O)CC(= O)O)C(C3CCC(=O)O)(C)CC(=O)O)CC(=O)O; C[C ]1(CC(O)=O)[CH](CCC(O)=O)c2[nH]c1cc3nc(c c4[nH]c(cc5nc(c2)c(CC(O)=O)c5CCC(O)=O)c( CCC(O)=O)c4CC(O)=O)[C](C)(CC(O)=O)[CH]3C CC(O)=O; C4(C)(c5cc1nc(c(c1CC(O)=O)CCC(O )=O)cc2C(=C(c(n2)cc3nc(C(C)(C3CCC(=O)O)C C(O)=O)cc(C4CCC(O)=O)n5)CC(O)=O)CCC(=O)O )CC(O)=O |
3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid |
| 40915 |  SHO CHEMBL1205948 DB04781 ZINC000001529525 |
1 | C5 H10 O3 | InChI=1S/C5H10O3/c6-4-2-1 -3-5(7)8/h6H,1-4H2,(H,7,8 ); PHOJOSOUIAQEDH-UHFFFAOYSA-N |
OCCCCC(O)=O; O=C(O)CCCCO; C(CCO)CC(=O)O | 5-HYDROXYLAEVULINIC ACID; 5-HYDROXYPENTANOIC ACID |
| 40916 |  SHP DB02675 ZINC000064437282 |
0 | C20 H29 N O13 | InChI=1S/C20H29NO13/c21-1 1(18(29)30)7-1-3-8(4-2-7) 31-20-17(15(27)13(25)10(6 -23)33-20)34-19-16(28)14( 26)12(24)9(5-22)32-19/h1- 4,9-17,19-20,22-28H,5-6,2 1H2,(H,29,30)/t9-,10-,11+ ,12-,13-,14+,15+,16+,17+, 19-,20+/m1/s1; PHPOPZGUOBMSPZ-QHJSCRBTSA-N |
N[CH](C(O)=O)c1ccc(O[CH]2O[CH](CO)[CH](O )[CH](O)[CH]2O[CH]3O[CH](CO)[CH](O)[CH]( O)[CH]3O)cc1; c1cc(ccc1C(C(=O)O)N)OC2C(C (C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O; c 1cc(ccc1[C@@H](C(=O)O)N)O[C@@H]2[C@H]([C @H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@H] ([C@H]([C@@H]([C@H](O3)CO)O)O)O; N[C@H]( C(O)=O)c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[ C@H](O)[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O) [C@H](O)[C@@H]3O)cc1; O=C(O)C(N)c3ccc(OC 2OC(C(O)C(O)C2OC1OC(CO)C(O)C(O)C1O)CO)cc 3 |
(4-HYDROXYMALTOSEPHENYL)GLYCINE |
| 40917 |  SHR DB04207 ZINC000001532666 |
9 | C11 H20 N2 O6 | InChI=1S/C11H20N2O6/c12-7 (10(16)17)3-1-2-6-13-8(11 (18)19)4-5-9(14)15/h7-8,1 3H,1-6,12H2,(H,14,15)(H,1 6,17)(H,18,19)/t7-,8-/m0/ s1; ZDGJAHTZVHVLOT-YUMQZZPRSA-N |
N[C@@H](CCCCN[C@@H](CCC(O)=O)C(O)=O)C(O) =O; C(CCN[C@@H](CCC(=O)O)C(=O)O)C[C@@H]( C(=O)O)N; O=C(O)C(N)CCCCNC(C(=O)O)CCC(=O )O; C(CCNC(CCC(=O)O)C(=O)O)CC(C(=O)O)N; N[CH](CCCCN[CH](CCC(O)=O)C(O)=O)C(O)=O |
N-(5-AMINO-5-CARBOXYPENTYL)GLUTAMIC ACID |
| 40918 |  SHT ZINC000038321463 |
27 | C13 H24 N O10 P S3 | InChI=1S/C13H24NO10PS3/c1 -10(24-25(18,19)20)12(13( 16)17)14-11(15)6-4-2-3-5- 7-26-27-8-9-28(21,22)23/h 4,6,10,12H,2-3,5,7-9H2,1H 3,(H,14,15)(H,16,17)(H2,1 8,19,20)(H,21,22,23)/b6-4 +/t10-,12+/m1/s1; CVQZOMWKHKTFCZ-UIALCFJWSA-N |
C[CH](O[P](O)(O)=O)[CH](NC(=O)C=CCCCCSSC C[S](O)(=O)=O)C(O)=O; CC(C(C(=O)O)NC(=O) C=CCCCCSSCCS(=O)(=O)O)OP(=O)(O)O; C[C@H] ([C@@H](C(=O)O)NC(=O)C=CCCCCSSCCS(=O)(=O )O)OP(=O)(O)O; C[C@@H](O[P](O)(O)=O)[C@H ](NC(=O)/C=C/CCCCSSCC[S](O)(=O)=O)C(O)=O ; O=S(=O)(O)CCSSCCCC\C=C\C(=O)NC(C(=O)O) C(OP(=O)(O)O)C |
O-PHOSPHONO-N-{(2E)-7-[(2-SULFOETHYL)DITHIO]HEPT-2-ENOYL}-L-THREONINE |
| 40919 |  SHU CHEMBL222824 ZINC000100036983 |
1 | C7 H10 O4 | InChI=1S/C7H10O4/c1-5(8)4 -6(9)2-3-7(10)11/h2-4H2,1 H3,(H,10,11); WYEPBHZLDUPIOD-UHFFFAOYSA-N |
CC(=O)CC(=O)CCC(O)=O; CC(=O)CC(=O)CCC(=O )O; O=C(CC(=O)C)CCC(=O)O |
4,6-DIOXOHEPTANOIC ACID; SUCCINYLACETONE |
| 40920 |  SHV CHEMBL320358 DB02938 ZINC000001577199 |
5 | C7 H14 O2 | InChI=1S/C7H14O2/c1-2-3-4 -5-6-7(8)9/h2-6H2,1H3,(H, 8,9); MNWFXJYAOYHMED-UHFFFAOYSA-N |
CCCCCCC(O)=O; O=C(O)CCCCCC; CCCCCCC(=O)O | HEPTANOIC ACID |
| 40921 |  SHW ZINC000058661075 |
1 | C19 H37 N2 O9 P S | InChI=1S/C19H37N2O9PS/c1- 4-5-6-7-14(22)12-16(24)32 -11-10-20-15(23)8-9-21-18 (26)17(25)19(2,3)13-30-31 (27,28)29/h14,17,22,25H,4 -13H2,1-3H3,(H,20,23)(H,2 1,26)(H2,27,28,29)/t14-,1 7-/m1/s1; FOTLWMVULALMIY-RHSMWYFYSA-N |
CCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H]( C(C)(C)COP(=O)(O)O)O)O; CCCCC[CH](O)CC(= O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O )(O)=O; CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCN C(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O; O=C( SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O) CC(O)CCCCC; CCCCCC(CC(=O)SCCNC(=O)CCNC(= O)C(C(C)(C)COP(=O)(O)O)O)O |
S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (3R)-3-hydroxyoctanethioate |
| 40922 |  SHX ZINC000098209409 |
1 | C19 H18 Cl N5 O | InChI=1S/C19H18ClN5O/c1-1 2-16(20)19(25-18(23-12)14 -9-5-6-10-22-14)24-15(17( 21)26)11-13-7-3-2-4-8-13/ h2-10,15H,11H2,1H3,(H2,21 ,26)(H,23,24,25)/t15-/m1/ s1; SELSGPMCFPHSDG-OAHLLOKOSA-N |
Cc1nc(nc(N[C@H](Cc2ccccc2)C(N)=O)c1Cl)c3 ccccn3; Cc1nc(nc(N[CH](Cc2ccccc2)C(N)=O) c1Cl)c3ccccn3; Cc1c(c(nc(n1)c2ccccn2)N[C @H](Cc3ccccc3)C(=O)N)Cl; Cc1c(c(nc(n1)c2 ccccn2)NC(Cc3ccccc3)C(=O)N)Cl; O=C(N)C(N c1nc(nc(c1Cl)C)c2ncccc2)Cc3ccccc3 |
Nalpha-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-D-phenylalaninamide |
| 40923 |  SHY DB08546 ZINC000016051594 |
1 | C24 H24 N4 O5 | InChI=1S/C24H24N4O5/c25-2 2(26)14-4-2-13(3-5-14)21- 20-19(16-8-15(29)10-27(16 )21)23(30)28(24(20)31)9-1 2-1-6-17-18(7-12)33-11-32 -17/h1-7,15-16,19-21,29H, 8-11H2,(H3,25,26)/t15-,16 +,19+,20+,21+/m1/s1; CETLUACQMGBMFH-ZALSBGIRSA-N |
NC(=N)c1ccc(cc1)[CH]2[CH]3[CH]([CH]4C[CH ](O)CN24)C(=O)N(Cc5ccc6OCOc6c5)C3=O; O=C 1N(C(=O)C4C1C(c2ccc(C(=[N@H])N)cc2)N3CC( O)CC34)Cc5ccc6OCOc6c5; NC(=N)c1ccc(cc1)[ C@H]2[C@@H]3[C@H]([C@@H]4C[C@@H](O)CN24) C(=O)N(Cc5ccc6OCOc6c5)C3=O; [H]/N=C(\c1c cc(cc1)[C@H]2[C@@H]3[C@H]([C@H]4[N@@]2C[ C@@H](C4)O)C(=O)N(C3=O)Cc5ccc6c(c5)OCO6) /N; [H]N=C(c1ccc(cc1)C2C3C(C4N2CC(C4)O)C (=O)N(C3=O)Cc5ccc6c(c5)OCO6)N |
4-[(3AS,4R,7R,8AS,8BR)-2-(1,3-BENZODIOXOL-5-YLMETHYL)-7-HYDROXY-1,3-DIOXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE |
| 40924 |  SI0 |
1 | C26 H37 Cu N6 O5 S | InChI=1S/C26H36N6O2S.Cu.H 2O2.H2O/c33-24(10-2-1-9-2 3-25-22(19-35-23)30-26(34 )31-25)29-15-18-32(16-11- 20-7-3-5-13-27-20)17-12-2 1-8-4-6-14-28-21;;1-2;/h3 -8,13-14,22-23,25H,1-2,9- 12,15-19H2,(H,29,33)(H2,3 0,31,34);;1-2H;1H2/q;+2;; /p-2/t22-,23-,25-;;;/m0.. ./s1; SVQNDSDGGJXXHV-GPELIKAGSA-L |
[Cu]23(n1c(cccc1)CCN2(CCc4n3cccc4)CCNC(C CCCC5C6C(CS5)NC(N6)=O)=O)(O)OO; O.OO[Cu] .O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN( CCc3ccccn3)CCc4ccccn4; C1C[N]2(CCC3=CC=C C=[N]3[Cu]2([N]4=C1C=CC=C4)([O])OO)CCNC( =O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6; O.OO[Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N [C@H]12)NCCN(CCc3ccccn3)CCc4ccccn4; C1C[ N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4) ([O])OO)CCNC(=O)CCCCC5C6C(CS5)NC(=O)N6 |
[N-(2-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}ethyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](hydrogen peroxido-kappaO)hydroxycopper |
| 40925 |  SI1 ZINC000016051596 |
1 | C18 H29 N5 O5 S | InChI=1S/C18H29N5O5S/c1-3 -4-9-29(27,28)23-15(11-24 )18(26)22-12(2)17(25)21-1 0-13-5-7-14(8-6-13)16(19) 20/h5-8,12,15,23-24H,3-4, 9-11H2,1-2H3,(H3,19,20)(H ,21,25)(H,22,26)/t12-,15+ /m0/s1; GDNHYCQJIXDFDC-SWLSCSKDSA-N |
CCCC[S](=O)(=O)N[CH](CO)C(=O)N[CH](C)C(= O)NCc1ccc(cc1)C(N)=N; [H]N=C(c1ccc(cc1)C NC(=O)C(C)NC(=O)C(CO)NS(=O)(=O)CCCC)N; C CCC[S](=O)(=O)N[C@H](CO)C(=O)N[C@@H](C)C (=O)NCc1ccc(cc1)C(N)=N; O=S(=O)(NC(C(=O) NC(C(=O)NCc1ccc(cc1)C(=[N@H])N)C)CO)CCCC ; [H]/N=C(\c1ccc(cc1)CNC(=O)[C@H](C)NC(= O)[C@@H](CO)NS(=O)(=O)CCCC)/N |
N-(BUTYLSULFONYL)-D-SERYL-N-{4-[AMINO(IMINO)METHYL]BENZYL}-L-ALANINAMIDE |
| 40926 |  SI2 CHEMBL1234621 DB03721 |
0 | C11 H19 N O9 | InChI=1/C11H19NO9/c1-4(14 )12-7-5(15)2-11(20,10(18) 19)21-9(7)8(17)6(16)3-13/ h5-9,13,15-17,20H,2-3H2,1 H3,(H,12,14)(H,18,19)/t5- ,6+,7+,8+,9+,11?/m0/s1/f/ h12,18H; SQVRNKJHWKZAKO-LBHWZUEKDS |
CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O) [CH](O)CO)C(O)=O; CC(=O)NC1C(CC(OC1C(C(C O)O)O)(C(=O)O)O)O; CC(=O)N[C@@H]1[C@H](C [C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O) O)O)O; O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O) C)C(O)C1; CC(=O)N[C@@H]1[C@@H](O)C[C@@]( O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O |
O-SIALIC ACID (CHAIR CONFORMATION) |
| 40927 |  SI3 CHEMBL2105945 DB11797 ZINC000004214715 |
7 | C11 H19 N O9 | InChI=1S/C11H19NO9/c1-4(1 4)12-8(5(15)2-6(16)11(20) 21)10(19)9(18)7(17)3-13/h 5,7-10,13,15,17-19H,2-3H2 ,1H3,(H,12,14)(H,20,21)/t 5-,7+,8+,9+,10+/m0/s1; KBGAYAKRZNYFFG-BOHATCBPSA-N |
O=C(O)C(=O)CC(O)C(NC(=O)C)C(O)C(O)C(O)CO ; CC(=O)N[C@H]([C@H](CC(=O)C(=O)O)O)[C@H ]([C@@H]([C@@H](CO)O)O)O; CC(=O)N[CH]([C H](O)CC(=O)C(O)=O)[CH](O)[CH](O)[CH](O)C O; CC(=O)NC(C(CC(=O)C(=O)O)O)C(C(C(CO)O) O)O; CC(=O)N[C@H]([C@@H](O)CC(=O)C(O)=O) [C@@H](O)[C@H](O)[C@H](O)CO |
5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic acid; N-acetylneuraminic acid, ketone form |
| 40928 |  SI4 |
1 | C27 H38 Cu N6 O2 S | InChI=1S/C27H38N6O2S.Cu/c 34-25(11-2-1-10-24-26-23( 20-36-24)31-27(35)32-26)3 0-16-7-17-33(18-12-21-8-3 -5-14-28-21)19-13-22-9-4- 6-15-29-22;/h3-6,8-9,14-1 5,23-24,26H,1-2,7,10-13,1 6-20H2,(H,30,34)(H2,31,32 ,35);/t23-,24-,26-;/m0./s 1; NPWCVTSEWPDIKA-PEOCGFDUSA-N |
[Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H ]12)NCCCN(CCc3ccccn3)CCc4ccccn4; C1C[N]2 (CCC3=CC=CC=[N]3[Cu]2[N]4=C1C=CC=C4)CCCN C(=O)CCCCC5C6C(CS5)NC(=O)N6; C1C[N]2(CCC 3=CC=CC=[N]3[Cu]2[N]4=C1C=CC=C4)CCCNC(=O )CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6; [C u].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCC CN(CCc3ccccn3)CCc4ccccn4 |
[CuII(biot-pr-dpea)]2+ |
| 40929 |  SI5 CHEMBL3422238 ZINC000146161986 |
5 | C17 H18 F2 N4 O S | InChI=1S/C17H18F2N4OS/c1- 23-7-10(6-21-23)15-4-11-8 -25-16(20)22-17(11,9-24-1 5)13-3-2-12(18)5-14(13)19 /h2-3,5-7,11,15H,4,8-9H2, 1H3,(H2,20,22)/t11-,15+,1 7-/m0/s1; JYDYMWJEZLKIBS-CXMBCZLWSA-N |
Cn1cc(cn1)[C@H]2C[C@H]3CSC(=N[C@]3(CO2)c 4ccc(cc4F)F)N; Cn1cc(cn1)[CH]2C[CH]3CSC( =N[C]3(CO2)c4ccc(F)cc4F)N; Cn1cc(cn1)C2C C3CSC(=NC3(CO2)c4ccc(cc4F)F)N; Fc1ccc(c( F)c1)C42N=C(SCC4CC(OC2)c3cn(nc3)C)N; Cn1 cc(cn1)[C@H]2C[C@H]3CSC(=N[C@]3(CO2)c4cc c(F)cc4F)N |
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine |
| 40930 |  SI6 CHEMBL3422239 ZINC000230498999 |
4 | C16 H16 F2 N4 O S | InChI=1S/C16H16F2N4OS/c17 -11-1-2-12(13(18)4-11)16- 8-23-14(9-5-20-21-6-9)3-1 0(16)7-24-15(19)22-16/h1- 2,4-6,10,14H,3,7-8H2,(H2, 19,22)(H,20,21)/t10-,14+, 16-/m0/s1; KLYAOLDBWRAAEM-JJMVLAAESA-N |
c1cc(c(cc1F)F)[C@]23CO[C@H](C[C@H]2CSC(= N3)N)c4c[nH]nc4; Fc1ccc(c(F)c1)C42N=C(SC C4CC(OC2)c3cnnc3)N; NC1=N[C]2(CO[CH](C[C H]2CS1)c3c[nH]nc3)c4ccc(F)cc4F; c1cc(c(c c1F)F)C23COC(CC2CSC(=N3)N)c4c[nH]nc4; NC 1=N[C@]2(CO[C@H](C[C@H]2CS1)c3c[nH]nc3)c 4ccc(F)cc4F |
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine |
| 40931 |  SI7 |
1 | C26 H36 Cu N6 O3 S | InChI=1S/C26H36N6O2S.Cu.H 2O/c33-24(10-2-1-9-23-25- 22(19-35-23)30-26(34)31-2 5)29-15-18-32(16-11-20-7- 3-5-13-27-20)17-12-21-8-4 -6-14-28-21;;/h3-8,13-14, 22-23,25H,1-2,9-12,15-19H 2,(H,29,33)(H2,30,31,34); ;1H2/q;+1;/p-1/t22-,23-,2 5-;;/m0../s1; VJQJBNZBGSOUKA-HRKQCRCBSA-M |
O.[Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12 )NCCN(CCc3ccccn3)CCc4ccccn4; C1C[N]2(CCC 3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)[O])CCN C(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6 ; C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C= CC=C4)[O])CCNC(=O)CCCCC5C6C(CS5)NC(=O)N6 ; [Cu]23(n1c(cccc1)CCN2(CCc4n3cccc4)CCNC (CCCCC6C5NC(NC5CS6)=O)=O)O; O.[Cu].O=C(C CCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN(C Cc3ccccn3)CCc4ccccn4 |
[N-(2-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}ethyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](hydroxy)copper |
| 40932 |  SI8 |
1 | C26 H37 Cu N6 O4 S | InChI=1S/C26H36N6O2S.Cu.H 2O2/c33-24(10-2-1-9-23-25 -22(19-35-23)30-26(34)31- 25)29-15-18-32(16-11-20-7 -3-5-13-27-20)17-12-21-8- 4-6-14-28-21;;1-2/h3-8,13 -14,22-23,25H,1-2,9-12,15 -19H2,(H,29,33)(H2,30,31, 34);;1-2H/q;+1;/p-1/t22-, 23-,25-;;/m0../s1; NDFWSJWUZXXNEK-HRKQCRCBSA-M |
C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC =C4)OO)CCNC(=O)CCCCC5C6C(CS5)NC(=O)N6; [ Cu]23(n1c(cccc1)CCN2(CCc4n3cccc4)CCNC(CC CCC6C5NC(NC5CS6)=O)=O)OO; C1C[N]2(CCC3=C C=CC=[N]3[Cu]2([N]4=C1C=CC=C4)OO)CCNC(=O )CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6; OO [Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H ]12)NCCN(CCc3ccccn3)CCc4ccccn4; OO[Cu].O =C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN(CC c3ccccn3)CCc4ccccn4 |
[N-(2-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}ethyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](hydrogen peroxido-kappaO)copper |
| 40933 |  SI9 |
1 | C28 H40 Cu N6 O2 S | InChI=1S/C28H40N6O2S.Cu/c 35-26(12-2-1-11-25-27-24( 21-37-25)32-28(36)33-27)3 1-17-7-8-18-34(19-13-22-9 -3-5-15-29-22)20-14-23-10 -4-6-16-30-23;/h3-6,9-10, 15-16,24-25,27H,1-2,7-8,1 1-14,17-21H2,(H,31,35)(H2 ,32,33,36);/t24-,25-,27-; /m0./s1; QOBKFHSZBSMICN-PBQYMGKRSA-N |
C1C[N]2(CCC3=CC=CC=[N]3[Cu]2[N]4=CC=CC=C 41)CCCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6; [Cu ].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCC CN(CCc3ccccn3)CCc4ccccn4; C1C[N]2(CCC3=C C=CC=[N]3[Cu]2[N]4=CC=CC=C41)CCCCNC(=O)C CCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6; [Cu] .O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12) NCCCCN(CCc3ccccn3)CCc4ccccn4 |
[CuII(biot-bu-dpea)]2+ |
| 40934 |  SIA CHEMBL1234621 DB03721 ZINC000004081651 |
1725 | C11 H19 N O9 | InChI=1S/C11H19NO9/c1-4(1 4)12-7-5(15)2-11(20,10(18 )19)21-9(7)8(17)6(16)3-13 /h5-9,13,15-17,20H,2-3H2, 1H3,(H,12,14)(H,18,19)/t5 -,6+,7+,8+,9+,11+/m0/s1; SQVRNKJHWKZAKO-YRMXFSIDSA-N |
CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O) [CH](O)CO)C(O)=O; CC(=O)NC1C(CC(OC1C(C(C O)O)O)(C(=O)O)O)O; CC(=O)N[C@@H]1[C@H](C [C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O) O)O)O; O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O) C)C(O)C1; CC(=O)N[C@@H]1[C@@H](O)C[C@@]( O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O |
N-acetyl-alpha-neuraminic acid; N-acetylneuraminic acid; sialic acid; alpha-sialic acid; O-SIALIC ACID |
| 40935 |  SIB CHEMBL559715 |
3 | C14 H19 N5 O6 S | InChI=1S/C14H19N5O6S/c15- 6(14(23)24)1-2-26-3-7-9(2 0)10(21)13(25-7)19-5-18-8 -11(19)16-4-17-12(8)22/h4 -7,9-10,13,20-21H,1-3,15H 2,(H,23,24)(H,16,17,22)/t 6-,7+,9+,10+,13+/m0/s1; VNPWVMVYUSNFAW-WFMPWKQPSA-N |
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1 O)n2cnc3C(=O)NC=Nc23)C(O)=O; O=C(O)C(N)C CSCC3OC(n2cnc1c2N=CNC1=O)C(O)C3O; c1nc2c (n1[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@ H](C(=O)O)N)O)O)N=CNC2=O; c1nc2c(n1C3C(C (C(O3)CSCCC(C(=O)O)N)O)O)N=CNC2=O; N[CH] (CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O )NC=Nc23)C(O)=O |
(2S)-2-AMINO-4-({[(2S,3S,4R,5R)-3,4-DIHYDROXY-5-(6-OXO-1,6-DIHYDRO-9H-PURIN-9-YL)TETRAHYDROFURAN-2-YL]METHYL}THIO)BUTANOIC ACID |
| 40936 |  SIC ZINC000058649622 |
0 | C7 H10 N2 O4 S | InChI=1S/C7H10N2O4S/c8-3- 1-5(10)9(6(3)11)4(2-14)7( 12)13/h3-4,14H,1-2,8H2,(H ,12,13)/t3-,4-/m0/s1; SZTCYLPUUUGCPP-IMJSIDKUSA-N |
C1[C@@H](C(=O)N(C1=O)[C@@H](CS)C(=O)O)N; C1C(C(=O)N(C1=O)C(CS)C(=O)O)N; O=C1N(C( =O)CC1N)C(C(=O)O)CS; N[CH]1CC(=O)N([CH]( CS)C(O)=O)C1=O; N[C@H]1CC(=O)N([C@@H](CS )C(O)=O)C1=O |
(2R)-2-[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]-3-sulfanylpropanoic acid |
| 40937 |  SID ZINC000036464140 |
1 | C14 H23 N O9 S | InChI=1S/C14H23NO9S/c1-6( 16)15-10-8(18)4-14(23-3,1 3(21)22)24-12(10)11(20)9( 19)5-25-7(2)17/h8-12,18-2 0H,4-5H2,1-3H3,(H,15,16)( H,21,22)/t8-,9+,10+,11+,1 2+,14+/m0/s1; QHXQSHGOUBTADZ-KXEMTNKZSA-N |
CO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH] (O)[CH](O)CSC(C)=O)C(O)=O; CO[C@@]1(C[C@ H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C @H](O)CSC(C)=O)C(O)=O; CC(=O)N[C@@H]1[C@ H](C[C@@](O[C@H]1[C@@H]([C@@H](CSC(=O)C) O)O)(C(=O)O)OC)O; CC(=O)NC1C(CC(OC1C(C(C SC(=O)C)O)O)(C(=O)O)OC)O; O=C(SCC(O)C(O) C1OC(OC)(C(=O)O)CC(O)C1NC(=O)C)C |
methyl 9-S-acetyl-5-acetamido-3,5-dideoxy-9-thio-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid; methyl 9-S-acetyl-5-(acetylamino)-3,5-dideoxy-9-thio-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid; 5-N-acetyl-9-S-acetyl-9-thioneuraminic acid methyl glycoside; methyl 9-S-acetyl-5-acetamido-3,5-dideoxy-9-thio-D-glycero-alpha-D-galacto-non-2-ulosidonic acid; methyl 9-S-acetyl-5-acetamido-3,5-dideoxy-9-thio-D-glycero-D-galacto-non-2-ulosidonic acid; methyl 9-S-acetyl-5-acetamido-3,5-dideoxy-9-thio-D-glycero-galacto-non-2-ulosidonic acid |
| 40938 |  SIE CHEMBL1235943 ZINC000058649624 |
1 | C24 H33 N3 O6 S2 | InChI=1S/C24H33N3O6S2/c1- 2-3-4-5-6-7-8-9-16-27-23( 19-10-13-21(14-11-19)32-3 4(25,28)29)17-20-12-15-22 (18-24(20)27)33-35(26,30) 31/h10-15,17-18H,2-9,16H2 ,1H3,(H2,25,28,29)(H2,26, 30,31); MXTDPQJZUVFANV-UHFFFAOYSA-N |
CCCCCCCCCCn1c2cc(O[S](N)(=O)=O)ccc2cc1c3 ccc(O[S](N)(=O)=O)cc3; CCCCCCCCCCn1c2cc( ccc2cc1c3ccc(cc3)OS(=O)(=O)N)OS(=O)(=O)N ; O=S(=O)(Oc1ccc(cc1)c3cc2ccc(OS(=O)(=O) N)cc2n3CCCCCCCCCC)N |
SULFAMIC ACID 1-DECYL-2-(4-SULFAMOYLOXYPHENYL)-1H-INDOL-6-YL ESTER |
| 40939 |  SIF |
2 | C7 H14 O4 Si | InChI=1S/C7H14O4Si/c1-12( 2,3)5(7(10)11)4-6(8)9/h5H ,4H2,1-3H3,(H,8,9)(H,10,1 1); RTXZCZFAAYFFKF-UHFFFAOYSA-N |
C[Si](C)(C)[C@H](CC(O)=O)C(O)=O; C[Si](C )(C)C(CC(=O)O)C(=O)O; C[Si](C)(C)[CH](CC (O)=O)C(O)=O; O=C(O)C(CC(=O)O)[Si](C)(C) C |
3-TRIMETHYLSILYLSUCCINIC ACID |
| 40940 |  SIG ZINC000033821517 |
2 | C30 H42 O5 | InChI=1S/C30H42O5/c1-10-1 8(2)13-11-12-14-19(3)21(5 )22(6)20(4)15-16-24-23(7) 28(31)27-25(33-8)17-26(34 -9)29(32)30(27)35-24/h10- 14,17,19-22,32H,15-16H2,1 -9H3/b13-11+,14-12+,18-10 +/t19-,20+,21-,22+/m0/s1; UDPIGEIYWVCFED-RBWCRZADSA-N |
C\C=C(/C)\C=C\C=C[C@H](C)[C@H](C)[C@H](C )[C@H](C)CCC1=C(C(=O)c2c(cc(c(c2O1)O)OC) OC)C; COc1cc(OC)c2C(=O)C(=C(CC[C@@H](C)[ C@@H](C)[C@@H](C)[C@@H](C)\C=C\C=C\C(C)= C\C)Oc2c1O)C; COc1cc(OC)c2C(=O)C(=C(CC[C H](C)[CH](C)[CH](C)[CH](C)C=CC=CC(C)=CC) Oc2c1O)C; CC=C(C)C=CC=CC(C)C(C)C(C)C(C)C CC1=C(C(=O)c2c(cc(c(c2O1)O)OC)OC)C; O=C1 c2c(OC(=C1C)CCC(C)C(C)C(C)C(\C=C\C=C\C(= C\C)C)C)c(O)c(OC)cc2OC |
STIGMATELLIN |
| 40941 |  SIH DB08547 ZINC000013512622 |
2 | C25 H34 O6 | InChI=1S/C25H34O6/c1-14(2 6)18-6-7-19-17-5-4-15-12- 16(27)10-11-24(15,2)23(17 )20(13-25(18,19)3)31-22(3 0)9-8-21(28)29/h12,17-20, 23H,4-11,13H2,1-3H3,(H,28 ,29)/t17-,18+,19-,20+,23+ ,24-,25+/m0/s1; JBBNFGYRYNBDIH-DBGGZKJISA-N |
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C) OC(=O)CCC(=O)O)C; CC(=O)[C@H]1CC[C@@H]2[ C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C @]34C)OC(=O)CCC(=O)O)C; CC(=O)[CH]1CC[CH ]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3[CH](C[C ]12C)OC(=O)CCC(O)=O; CC(=O)[C@H]1CC[C@H] 2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H ](C[C@]12C)OC(=O)CCC(O)=O; O=C(O)CCC(=O) OC3CC4(C(C2C3C1(C(=CC(=O)CC1)CC2)C)CCC4C (=O)C)C |
PROGESTERONE-11-ALPHA-OL-HEMISUCCINATE |
| 40942 |  SII CHEMBL495087 ZINC000039470958 |
1 | C28 H34 F N5 O2 | InChI=1S/C28H34FN5O2/c1-2 0(35)30-24-12-10-21(11-13 -24)19-33-16-14-28(15-17- 33)26(31-23-7-3-2-4-8-23) 32-27(36)34(28)25-9-5-6-2 2(29)18-25/h5-6,9-13,18,2 3H,2-4,7-8,14-17,19H2,1H3 ,(H,30,35)(H,31,32,36); VXIOVOURIXSOTD-UHFFFAOYSA-N |
CC(=O)Nc1ccc(cc1)CN2CCC3(CC2)C(=NC(=O)N3 c4cccc(c4)F)NC5CCCCC5; Fc5cccc(N2C(=O)N= C(NC1CCCCC1)C23CCN(CC3)Cc4ccc(NC(=O)C)cc 4)c5; CC(=O)Nc1ccc(CN2CCC3(CC2)N(C(=O)N= C3NC4CCCCC4)c5cccc(F)c5)cc1 |
N-(4-{[4-(cyclohexylamino)-1-(3-fluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]dec-3-en-8-yl]methyl}phenyl)acetamide |
| 40943 |  SIJ CHEMBL2420909 ZINC000095920627 |
1 | C14 H20 N6 | InChI=1S/C14H20N6/c1-2-6- 19-14(3-1)4-7-20(8-5-14)1 3-11-12(16-9-15-11)17-10- 18-13/h9-10,19H,1-8H2,(H, 15,16,17,18); SLPPJSSITOXUMX-UHFFFAOYSA-N |
n4c1c(ncnc1N3CCC2(NCCCC2)CC3)nc4; C1CCC2 (CCN(CC2)c3ncnc4[nH]cnc34)NC1; c1[nH]c2c (n1)c(ncn2)N3CCC4(CCCCN4)CC3 |
6-(1,9-DIAZASPIRO[5.5]UNDECAN-9-YL)-9H-PURINE |
| 40944 |  SIK |
4 | C48 H56 Fe N12 O12 S4 | InChI=1S/C48H56N12O12S4.F e/c61-41(7-3-1-5-39-43-35 (21-73-39)57-47(65)59-43) 55-37(23-75(67,68)69)45(6 3)49-19-29-31-13-9-25(51- 31)17-27-11-15-33(53-27)3 0(34-16-12-28(54-34)18-26 -10-14-32(29)52-26)20-50- 46(64)38(24-76(70,71)72)5 6-42(62)8-4-2-6-40-44-36( 22-74-40)58-48(66)60-44;/ h9-18,35-40,43-44H,1-8,19 -24H2,(H,49,63)(H,50,64)( H,55,61)(H,56,62)(H2,57,5 9,65)(H2,58,60,66)(H,67,6 8,69)(H,70,71,72);/q-4;+4 /b25-17-,26-18-,27-17-,28 -18-,31-29-,32-29-,33-30- ,34-30-;/t35-,36-,37-,38- ,39-,40-,43-,44-;/m0./s1; SHOKMELSWGAVRS-NASSDBTJSA-N |
c1cc2n3c1C=C4C=CC5=C(C6=CC=C7[N]6=[Fe]3( N45)N8C(=C7)C=CC8=C2CNC(=O)C(CS(=O)(=O)O )NC(=O)CCCCC9C1C(CS9)NC(=O)N1)CNC(=O)C(C S(=O)(=O)O)NC(=O)CCCCC1C2C(CS1)NC(=O)N2; O[S](=O)(=O)C[CH](NC(=O)CCCC[CH]1SC[CH] 2NC(=O)N[CH]12)C(=O)NCC3=C4C=CC5=Cc6ccc7 n6[Fe]([N]45)[N]8C(=Cc9nc3cc9)C=CC8=C7CN C(=O)[CH](C[S](O)(=O)=O)NC(=O)CCCC[CH]%1 0SC[CH]%11NC(=O)N[CH]%10%11; O[S](=O)(=O )C[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O) N[C@H]12)C(=O)NCC3=C4C=CC5=Cc6ccc7n6[Fe] ([N@@]45)[N@@]8C(=Cc9nc3cc9)C=CC8=C7CNC( =O)[C@H](C[S](O)(=O)=O)NC(=O)CCCC[C@@H]% 10SC[C@@H]%11NC(=O)N[C@H]%10%11; c1cc2n3 c1C=C4C=CC5=C(C6=CC=C7[N]6=[Fe]3(N45)N8C (=C7)C=CC8=C2CNC(=O)[C@H](CS(=O)(=O)O)NC (=O)CCCC[C@H]9[C@@H]1[C@H](CS9)NC(=O)N1) CNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCCC[C@H] 1[C@@H]2[C@H](CS1)NC(=O)N2 |
Bis-biotinylated Iron-porphyrin |
| 40945 |  SIL DB08548 ZINC000033821518 |
2 | C12 H23 O5 P | InChI=1S/C12H23O5P/c1-4-5 -6-7-8-18(13,14)16-10-11- 9-15-12(2,3)17-11/h4,11H, 1,5-10H2,2-3H3,(H,13,14)/ t11-/m1/s1; BUTLRPVAJSANIT-LLVKDONJSA-N |
CC1(C)OC[CH](CO[P](O)(=O)CCCCC=C)O1; O=P (OCC1OC(OC1)(C)C)(O)CCCC\C=C; CC1(OCC(O1 )COP(=O)(CCCCC=C)O)C; CC1(C)OC[C@H](CO[P @@](O)(=O)CCCCC=C)O1; CC1(OC[C@@H](O1)CO [P@](=O)(CCCCC=C)O)C |
[(4S)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL]METHYL HYDROGEN HEX-5-ENYLPHOSPHONATE; O-[(S)-1,2-O-ISOPROPYLIDENE-SN-GLYCEROL]6-HEXENYL PHOSPHONATE; O-[(S)-IPG] 6-HEXENYL PHOSPHONATE |
| 40946 |  SIM CHEMBL1201391 DB14714 ZINC000003833877 |
13 | C25 H40 O6 | InChI=1S/C25H40O6/c1-6-25 (4,5)24(30)31-21-12-15(2) 11-17-8-7-16(3)20(23(17)2 1)10-9-18(26)13-19(27)14- 22(28)29/h7-8,11,15-16,18 -21,23,26-27H,6,9-10,12-1 4H2,1-5H3,(H,28,29)/t15-, 16-,18+,19+,20-,21-,23-/m 0/s1; XWLXKKNPFMNSFA-HGQWONQESA-N |
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C @H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O )[C@@H]12; CCC(C)(C)C(=O)O[C@H]1C[C@H](C =C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@ H](CC(=O)O)O)O)C; CCC(C)(C)C(=O)O[CH]1C[ CH](C)C=C2C=C[CH](C)[CH](CC[CH](O)C[CH]( O)CC(O)=O)[CH]12; O=C(O)CC(O)CC(O)CCC2C( C=CC1=CC(CC(OC(=O)C(C)(C)CC)C12)C)C; CCC (C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC (CC(=O)O)O)O)C |
Simvastatin acid; DIMETHYL-COMPACTIN |
| 40947 |  SIN CHEMBL576 DB00139 ZINC000000895030 |
9 | C4 H6 O4 | InChI=1S/C4H6O4/c5-3(6)1- 2-4(7)8/h1-2H2,(H,5,6)(H, 7,8); KDYFGRWQOYBRFD-UHFFFAOYSA-N |
OC(=O)CCC(O)=O; C(CC(=O)O)C(=O)O; O=C(O) CCC(=O)O |
SUCCINIC ACID |
| 40948 |  SIO ZINC000058655600 |
11 | C16 H25 N O11 | InChI=1S/C16H25NO11/c1-7( 18)17-12-11(27-9(3)20)5-1 6(25-4,15(23)24)28-14(12) 13(22)10(21)6-26-8(2)19/h 10-14,21-22H,5-6H2,1-4H3, (H,17,18)(H,23,24)/t10-,1 1+,12-,13-,14-,16-/m1/s1; PJCATKAGSUTUJA-NVWMEEMDSA-N |
CC(=O)NC1C(CC(OC1C(C(COC(=O)C)O)O)(C(=O) O)OC)OC(=O)C; CC(=O)N[C@@H]1[C@H](C[C@@] (O[C@H]1[C@@H]([C@@H](COC(=O)C)O)O)(C(=O )O)OC)OC(=O)C; CO[C]1(C[CH](OC(C)=O)[CH] (NC(C)=O)[CH](O1)[CH](O)[CH](O)COC(C)=O) C(O)=O; CO[C@@]1(C[C@H](OC(C)=O)[C@@H](N C(C)=O)[C@@H](O1)[C@H](O)[C@H](O)COC(C)= O)C(O)=O; O=C(OCC(O)C(O)C1OC(OC)(C(=O)O) CC(OC(=O)C)C1NC(=O)C)C |
methyl 4,9-di-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid; methyl 4,9-di-O-acetyl-5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid; methyl 4,9-di-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulosidonic acid; methyl 4,9-di-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosidonic acid; methyl 4,9-di-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-galacto-non-2-ulosidonic acid |
| 40949 |  SIP CHEMBL267930 DB17056 ZINC000000643233 |
1 | C23 H26 F N3 O2 | InChI=1S/C23H26FN3O2/c24- 19-10-8-18(9-11-19)21(28) 7-4-14-26-15-12-23(13-16- 26)22(29)25-17-27(23)20-5 -2-1-3-6-20/h1-3,5-6,8-11 H,4,7,12-17H2,(H,25,29); DKGZKTPJOSAWFA-UHFFFAOYSA-N |
Fc1ccc(cc1)C(=O)CCCN2CCC3(CC2)N(CNC3=O)c 4ccccc4; c1ccc(cc1)N2CNC(=O)C23CCN(CC3)C CCC(=O)c4ccc(cc4)F |
8-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one; Spiperone |
| 40950 |  SIQ |
1 | C22 H25 F2 N7 O3 | InChI=1S/C22H25F2N7O3/c1- 33-22(32)31-10-14-6-15(31 )9-30(14)18-5-12(4-17(28- 18)29-8-11-2-13(29)3-11)1 6-7-26-19(25)20(27-16)34- 21(23)24/h4-5,7,11,13-15, 21H,2-3,6,8-10H2,1H3,(H2, 25,26)/t11-,13+,14-,15-/m 0/s1; APYQWPISTZCVOT-ATGSNQNLSA-N |
COC(=O)N1C[CH]2C[CH]1CN2c3cc(cc(n3)N4CC5 CC4C5)c6cnc(N)c(OC(F)F)n6; FC(F)Oc1nc(cn c1N)c1cc(nc(c1)N1CC2CC1C2)N1CC2CC1CN2C(= O)OC; COC(=O)N1CC2CC1CN2c3cc(cc(n3)N4CC5 CC4C5)c6cnc(c(n6)OC(F)F)N; COC(=O)N1C[C@ @H]2C[C@H]1CN2c3cc(cc(n3)N4CC5CC4C5)c6cn c(N)c(OC(F)F)n6; COC(=O)N1C[C@@H]2C[C@H] 1CN2c3cc(cc(n3)N4CC5CC4C5)c6cnc(c(n6)OC( F)F)N |
methyl (1S,4S)-5-{(4P)-4-[5-amino-6-(difluoromethoxy)pyrazin-2-yl]-6-[(1R,4R)-2-azabicyclo[2.1.1]hexan-2-yl]pyridin-2-yl}-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate |
| 40951 |  SIR |
5 | C42 H44 Co N4 O16 | InChI=1S/C42H46N4O16.Co/c 1-41(17-39(59)60)23(5-9-3 5(51)52)29-14-27-21(11-37 (55)56)19(3-7-33(47)48)25 (43-27)13-26-20(4-8-34(49 )50)22(12-38(57)58)28(44- 26)15-31-42(2,18-40(61)62 )24(6-10-36(53)54)30(46-3 1)16-32(41)45-29;/h13-16, 23-24H,3-12,17-18H2,1-2H3 ,(H10,43,44,45,46,47,48,4 9,50,51,52,53,54,55,56,57 ,58,59,60,61,62);/q;+6/p- 2/t23-,24-,41+,42+;/m1./s 1; OLKORPGWPQXDAV-QIISWYHFSA-L |
C[C]1(CC(O)=O)[CH](CCC(O)=O)C2=[N+]3C1=C C4=[N+]5C(=Cc6n7c(C=C8[N](C(=C2)C(=C8CCC (O)=O)CC(O)=O)[Co++]357)c(CCC(O)=O)c6CC( O)=O)[C](C)(CC(O)=O)[CH]4CCC(O)=O; CC1(c 2cc3c(c(c4n3[Co+2]56[n+]2c(cc7[n+]5c(cc8 n6c(c4)c(c8CC(=O)O)CCC(=O)O)C(C7(C)CC(=O )O)CCC(=O)O)C1CCC(=O)O)CCC(=O)O)CC(=O)O) CC(=O)O; C[C@]1(c2cc3c(c(c4n3[Co+2]56[n+ ]2c(cc7[n+]5c(cc8n6c(c4)c(c8CC(=O)O)CCC( =O)O)[C@H]([C@]7(C)CC(=O)O)CCC(=O)O)[C@H ]1CCC(=O)O)CCC(=O)O)CC(=O)O)CC(=O)O; O=C (O)CC1=C(CCC(=O)O)c2cc3c(CCC(=O)O)c(CC(= O)O)c4cc5[n+]6c(cc7[n+]8=C(C=C1n2[Co+2]6 8n43)C(CCC(=O)O)C7(C)CC(=O)O)C(CCC(=O)O) C5(C)CC(=O)O; C[C@]1(CC(O)=O)[C@H](CCC(O )=O)C2=[N@@+]3C1=CC4=[N@@+]5C(=Cc6n7c(C= C8[N@](C(=C2)C(=C8CCC(O)=O)CC(O)=O)[Co@@ ++]357)c(CCC(O)=O)c6CC(O)=O)[C@@](C)(CC( O)=O)[C@@H]4CCC(O)=O |
COBALT SIROHYDROCHLORIN |
| 40952 |  SIS CHEMBL221886 DB12604 ZINC000056870809 |
23 | C19 H37 N5 O7 | InChI=1S/C19H37N5O7/c1-19 (27)7-28-18(13(26)16(19)2 4-2)31-15-11(23)5-10(22)1 4(12(15)25)30-17-9(21)4-3 -8(6-20)29-17/h3,9-18,24- 27H,4-7,20-23H2,1-2H3/t9- ,10+,11-,12+,13-,14-,15+, 16-,17-,18-,19+/m1/s1; URWAJWIAIPFPJE-YFMIWBNJSA-N |
C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H ]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3 [C@@H](CC=C(O3)CN)N)N)N)O; CC1(COC(C(C1N C)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CN)N)N)N) O; CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O [C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC( =CC[C@H]3N)CN)[C@@H]2O; O(C2C(O)C(OC1OC( =CCC1N)CN)C(N)CC2N)C3OCC(O)(C(NC)C3O)C; CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH] (N)C[CH](N)[CH](O[CH]3OC(=CC[CH]3N)CN)[C H]2O |
(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside; Sisomicin |
| 40953 |  SIT CHEMBL5281037 |
3 | C34 H54 O11 | InChI=1S/C34H54O11/c1-9-3 3(5,6)43-16-24-28(38)29(3 9)30(40)32(44-24)45-31-26 -22(17(2)14-42-19(4)35)12 -25(36)34(26,7)13-23-20(1 5-41-8)10-11-21(23)18(3)2 7(31)37/h9,13,17-18,20-21 ,24-25,27-32,36-40H,1,10- 12,14-16H2,2-8H3/b23-13-/ t17-,18-,20-,21+,24-,25+, 27-,28-,29+,30-,31-,32-,3 4+/m1/s1; IEYDDQSCFAJEQD-AHQPFIERSA-N |
C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3([C@ H](CC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([ C@H]([C@@H]([C@H](O4)COC(C)(C)C=C)O)O)O) [C@H](C)COC(=O)C)O)C)COC; CC1C2CCC(C2=CC 3(C(CC(=C3C(C1O)OC4C(C(C(C(O4)COC(C)(C)C =C)O)O)O)C(C)COC(=O)C)O)C)COC; COC[CH]1C C[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH](COC (C)(C)C=C)[CH](O)[CH](O)[CH]3O)C4=C(C[CH ](O)[C]4(C)C=C12)[CH](C)COC(C)=O; COC[C@ H]1CC[C@H]\2[C@@H](C)[C@@H](O)[C@H](O[C@ H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](O) [C@H]3O)C4=C(C[C@H](O)[C@]4(C)\C=C1\2)[C @H](C)COC(C)=O |
De-acetylated Fusicoccin; [(2~{S})-2-[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(2-methylbut-3-en-2-yloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,9-bis(oxidanyl)-6-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]propyl] ethanoate |
| 40954 |  SIU CHEMBL5284304 |
1 | C23 H27 N O3 | InChI=1S/C23H27NO3/c1-15- 7-10-19(11-8-15)22(16(2)2 3(26)27)24-21(25)14-17-9- 12-18-5-3-4-6-20(18)13-17 /h7-13,16,22H,3-6,14H2,1- 2H3,(H,24,25)(H,26,27)/t1 6-,22+/m1/s1; HBAMGJXBHJDNHV-ZHRRBRCNSA-N |
Cc1ccc(cc1)[C@H]([C@@H](C)C(=O)O)NC(=O)C c2ccc3c(c2)CCCC3; C[C@H]([C@H](NC(=O)Cc1 ccc2CCCCc2c1)c3ccc(C)cc3)C(O)=O; C[CH]([ CH](NC(=O)Cc1ccc2CCCCc2c1)c3ccc(C)cc3)C( O)=O; Cc1ccc(cc1)C(C(C)C(=O)O)NC(=O)Cc2c cc3c(c2)CCCC3 |
(2R,3S)-2-methyl-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid |
| 40955 |  SIV |
1 | C6 H8 O7 | InChI=1S/C6H8O7/c7-2-1-12 -6(11)3(2)13-4(8)5(6,9)10 /h2-3,7,9-11H,1H2/t2-,3+, 6-/m0/s1; QPPOKIPSRPKDEM-VPGXFDHMSA-N |
OC1COC2(O)C1OC(=O)C2(O)O; C1[C@@H]([C@@H ]2[C@](O1)(C(C(=O)O2)(O)O)O)O; C1C(C2C(O 1)(C(C(=O)O2)(O)O)O)O; O[CH]1CO[C]2(O)[C H]1OC(=O)C2(O)O; O[C@H]1CO[C@@]2(O)[C@@H ]1OC(=O)C2(O)O |
(3aS,6S,6aR)-3,3,3a,6-tetrahydroxytetrahydrofuro[3,2-b]furan-2(3H)-one (non-preferred name) |
| 40956 |  SIW |
26 | O40 Si W12 | InChI=1S/O4Si.12H2O.24O.1 2W/c1-5(2,3)4;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;/h;12*1H2;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;/q;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;12*+1 /p-12; LFGROBKNYNLKMF-UHFFFAOYSA-B |
[O][W]1234O[W]567(O18[Si]91O%10%11[W]%12 %13(O2)(O[W]%102(O5)(O[W]%115(O%12)(O[W] %10%11%12(O99[W](O%10)(O3)(O%13)(O[W]93( O%11)(O[W]8(O4)(O6)(O[W]46(O3)(O11[W](O4 )(O7)(O2)(O[W]1(O6)(O5)(O%12)[O])[O])[O] )[O])[O])[O])[O])[O])[O])[O])[O]; O.O.O. O.O.O.O.O.O.O.O.O.O1[W]234O[W]567O[W]89% 10O[W]1%11%12O[W]%13%14(O8)O[W]%15%16%17 O[W]%18(O2)(O%11)O[W]%19%20(O[W]%21(O3)( O5)O[W]%22%23(O%19)O[W]%24(O6)(O9)O[W](O %13)(O%15)(O%22)[O]%23%24[Si]([O]47%21)( [O]%10%12%14)[O]%16%18%20)O%17 |
Keggin (STA) |
| 40957 |  SIX CHEMBL4070290 |
1 | C26 H29 F N4 O4 | InChI=1S/C26H29FN4O4/c27- 23-3-1-18(9-19(23)10-26(3 2)29-8-5-17-12-30-31-13-1 7)22-6-7-28-14-20(22)15-3 3-21-2-4-24-25(11-21)35-1 6-34-24/h1-4,9,11-13,20,2 2,28H,5-8,10,14-16H2,(H,2 9,32)(H,30,31)/t20-,22-/m 0/s1; UWGQNVKEQMCXMS-UNMCSNQZSA-N |
Fc1ccc(cc1CC(=O)NCCc2c[nH]nc2)[CH]3CCNC[ CH]3COc4ccc5OCOc5c4; O=C(NCCc1cnnc1)Cc5c c(C2CCNCC2COc3ccc4c(c3)OCO4)ccc5F; c1cc( c(cc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4) CC(=O)NCCc5c[nH]nc5)F; Fc1ccc(cc1CC(=O)N CCc2c[nH]nc2)[C@@H]3CCNC[C@H]3COc4ccc5OC Oc5c4; c1cc(c(cc1C2CCNCC2COc3ccc4c(c3)OC O4)CC(=O)NCCc5c[nH]nc5)F |
2-{5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluorophenyl}-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide |
| 40958 |  SIY CHEMBL5221051 |
1 | C32 H52 O9 | InChI=1S/C32H52O9/c1-9-31 (5,6)39-15-22-26(35)27(36 )28(37)30(40-22)41-29-24- 20(16(2)3)12-23(33)32(24, 7)13-21-18(14-38-8)10-11- 19(21)17(4)25(29)34/h9,13 ,16-19,22-23,25-30,33-37H ,1,10-12,14-15H2,2-8H3/b2 1-13-/t17-,18-,19+,22-,23 +,25-,26-,27+,28-,29-,30- ,32+/m1/s1; FEQSXXYJWMCXJX-FMYGVZKHSA-N |
C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3([C@ H](CC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([ C@H]([C@@H]([C@H](O4)COC(C)(C)C=C)O)O)O) C(C)C)O)C)COC; CC1C2CCC(C2=CC3(C(CC(=C3C (C1O)OC4C(C(C(C(O4)COC(C)(C)C=C)O)O)O)C( C)C)O)C)COC; COC[C@H]1CC[C@H]\2[C@@H](C) [C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C= C)[C@@H](O)[C@H](O)[C@H]3O)C4=C(C[C@H](O )[C@]4(C)\C=C1\2)C(C)C; COC[CH]1CC[CH]2[ CH](C)[CH](O)[CH](O[CH]3O[CH](COC(C)(C)C =C)[CH](O)[CH](O)[CH]3O)C4=C(C[CH](O)[C] 4(C)C=C12)C(C)C |
(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-4,9-bis(oxidanyl)-6-propan-2-yl-8-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol |
| 40959 |  SIZ ZINC000584905674 |
1 | C8 H13 F2 N O6 | InChI=1S/C8H13F2NO6/c9-6( 10)7(15)11-3-5(14)4(13)2( 1-12)17-8(3)16/h2-6,8,12- 14,16H,1H2,(H,11,15)/t2-, 3-,4+,5-,8-/m1/s1; QWUDJWPZSGMAGG-UXDJRKLDSA-N |
C(C1C(C(C(C(O1)O)NC(=O)C(F)F)O)O)O; C([C @@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)NC( =O)C(F)F)O)O)O; OC[CH]1O[CH](O)[CH](NC(= O)C(F)F)[CH](O)[CH]1O; OC[C@H]1O[C@@H](O )[C@H](NC(=O)C(F)F)[C@@H](O)[C@H]1O |
2-deoxy-2-[(difluoroacetyl)amino]-beta-D-galactopyranose; N-DIFLUOROACETYL-D-GALACTOSAMINE; N-difluoroacetyl-beta-D-galactosamine; 2-deoxy-2-[(difluoroacetyl)amino]-beta-D-galactose; 2-deoxy-2-[(difluoroacetyl)amino]-D-galactose; 2-deoxy-2-[(difluoroacetyl)amino]-galactose |
| 40960 |  SJ0 |
2 | C23 H24 N6 O2 | InChI=1S/C23H24N6O2/c1-28 -6-4-15(13-28)14-31-21-12 -25-18(11-24)9-20(21)17-5 -7-29-19(8-17)10-22(27-29 )26-23(30)16-2-3-16/h5,7- 10,12,15-16H,2-4,6,13-14H 2,1H3,(H,26,27,30)/t15-/m 1/s1; GMHAIVQASIBHJM-OAHLLOKOSA-N |
CN1CCC(C1)COc1cnc(C#N)cc1c1ccn2nc(cc2c1) NC(=O)C1CC1; CN1CCC(C1)COc2cnc(cc2c3ccn4 c(c3)cc(n4)NC(=O)C5CC5)C#N; CN1CC[C@H](C 1)COc2cnc(cc2c3ccn4c(c3)cc(n4)NC(=O)C5CC 5)C#N; CN1CC[C@@H](COc2cnc(cc2c3ccn4nc(N C(=O)C5CC5)cc4c3)C#N)C1; CN1CC[CH](COc2c nc(cc2c3ccn4nc(NC(=O)C5CC5)cc4c3)C#N)C1 |
N-[(5P,8R)-5-(2-cyano-5-{[(3R)-1-methylpyrrolidin-3-yl]methoxy}pyridin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide |
| 40961 |  SJ1 ZINC000016051598 |
1 | C17 H32 N6 O6 | InChI=1S/C17H32N6O6/c1-10 (2)9-29-17(28)23-13(8-25) 15(27)21-11(3)14(26)22-12 (7-24)5-4-6-20-16(18)19/h 7,10-13,25H,4-6,8-9H2,1-3 H3,(H,21,27)(H,22,26)(H,2 3,28)(H4,18,19,20)/t11-,1 2-,13+/m0/s1; SKCVKPRTPPHGAU-RWMBFGLXSA-N |
CC(C)COC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(= O)N[C@@H](CCCNC(N)=N)C=O; O=C(NC(C(=O)NC (C=O)CCCNC(=[N@H])N)C)C(NC(=O)OCC(C)C)CO ; [H]N=C(N)NCCCC(C=O)NC(=O)C(C)NC(=O)C(C O)NC(=O)OCC(C)C; [H]/N=C(\N)/NCCC[C@@H]( C=O)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O) OCC(C)C; CC(C)COC(=O)N[CH](CO)C(=O)N[CH] (C)C(=O)N[CH](CCCNC(N)=N)C=O |
N-(ISOBUTOXYCARBONYL)-D-SERYL-N-((1S)-4-{[AMINO(IMINO)METHYL]AMINO}-1-FORMYLBUTYL)-L-ALANINAMIDE |
| 40962 |  SJ2 |
0 | C9 H20 N4 O2 | InChI=1S/C9H20N4O2/c1-7(1 5)13(2)8(6-14)4-3-5-12-9( 10)11/h8,14H,3-6H2,1-2H3, (H4,10,11,12)/t8-/m0/s1; FVJAWAIBRGBBJT-QMMMGPOBSA-N |
CN([CH](CO)CCCNC(N)=N)C(C)=O; [H]/N=C(/N )\NCCC[C@@H](CO)N(C)C(=O)C; CC(=O)N(C)C( CCCNC(=N)N)CO; CN([C@H](CO)CCCNC(N)=N)C( C)=O |
~{N}-[(2~{S})-5-carbamimidamido-1-oxidanyl-pentan-2-yl]-~{N}-methyl-ethanamide |
| 40963 |  SJ3 ZINC000006036206 |
1 | C5 H10 O3 | InChI=1S/C5H10O3/c1-4(6)2 -3-5(7)8/h4,6H,2-3H2,1H3, (H,7,8)/t4-/m1/s1; FMHKPLXYWVCLME-SCSAIBSYSA-N |
C[CH](O)CCC(O)=O; C[C@@H](O)CCC(O)=O; C[ C@H](CCC(=O)O)O; CC(CCC(=O)O)O; O=C(O)CC C(C)O |
(4R)-4-hydroxypentanoic acid |
| 40964 |  SJ4 |
1 | C30 H50 O9 | InChI=1S/C30H50O9/c1-14(2 )18-10-21(31)30(6)11-19-1 6(12-35-7)8-9-17(19)15(3) 23(32)27(22(18)30)38-28-2 5(34)24(33)26-20(37-28)13 -36-29(4,5)39-26/h14-17,1 9-21,23-28,31-34H,8-13H2, 1-7H3/t15-,16-,17+,19-,20 -,21+,23-,24-,25-,26-,27- ,28-,30+/m1/s1; FCNSWQFLGXKIIS-QNUBNVCASA-N |
C[C@@H]1[C@@H]2CC[C@@H]([C@H]2C[C@]3([C@ H](CC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([ C@H]([C@H]5[C@H](O4)COC(O5)(C)C)O)O)C(C) C)O)C)COC; COC[CH]1CC[CH]2[CH](C)[CH](O) [CH](O[CH]3O[CH]4COC(C)(C)O[CH]4[CH](O)[ CH]3O)C5=C(C[CH](O)[C]5(C)C[CH]12)C(C)C; COC[C@H]1CC[C@H]2[C@@H](C)[C@@H](O)[C@H ](O[C@H]3O[C@@H]4COC(C)(C)O[C@H]4[C@H](O )[C@H]3O)C5=C(C[C@H](O)[C@]5(C)C[C@H]12) C(C)C; CC1C2CCC(C2CC3(C(CC(=C3C(C1O)OC4C (C(C5C(O4)COC(O5)(C)C)O)O)C(C)C)O)C)COC |
Fusicoccin J-acetonide; (4~{a}~{R},6~{S},7~{R},8~{R},8~{a}~{S})-6-[[(1~{S},3~{R},4~{S},8~{R},9~{R},10~{R},11~{R},14~{S})-14-(methoxymethyl)-3,10-dimethyl-4,9-bis(oxidanyl)-6-propan-2-yl-8-tricyclo[9.3.0.0^{3,7}]tetradec-6-enyl]oxy]-2,2-dimethyl-4,4~{a},6,7,8,8~{a}-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol |
| 40965 |  SJ5 CHEMBL4589187 |
20 | C6 H11 N O4 | InChI=1S/C6H11NO4/c8-4-2- 7-1-3(5(4)9)6(10)11/h3-5, 7-9H,1-2H2,(H,10,11)/t3-, 4+,5+/m0/s1; SSMLJUWXZFXWSF-VPENINKCSA-N |
C1[C@@H]([C@H]([C@@H](CN1)O)O)C(=O)O; O[ C@@H]1CNC[C@@H]([C@H]1O)C(O)=O; C1NCC(C( O)=O)C(C1O)O; C1C(C(C(CN1)O)O)C(=O)O; O[ CH]1CNC[CH]([CH]1O)C(O)=O |
(3S,4R,5R)-4,5-dihydroxypiperidine-3-carboxylic acid |
| 40966 |  SJ6 CHEMBL6070363 ZINC000016348661 |
4 | C21 H17 N3 O2 | InChI=1S/C21H17N3O2/c1-14 -4-9-18-19(11-14)26-21(24 -18)16-7-5-15(6-8-16)12-2 3-20(25)17-3-2-10-22-13-1 7/h2-11,13H,12H2,1H3,(H,2 3,25); UNHAWZZVVULEHG-UHFFFAOYSA-N |
Cc1ccc2nc(oc2c1)c3ccc(CNC(=O)c4cccnc4)cc 3; Cc1ccc2c(c1)oc(n2)c3ccc(cc3)CNC(=O)c4 cccnc4 |
N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]pyridine-3-carboxamide |
| 40967 |  SJ8 CHEMBL99526 ZINC000002041687 |
0 | C9 H7 F O2 | InChI=1S/C9H7FO2/c10-8-4- 1-7(2-5-8)3-6-9(11)12/h1- 6H,(H,11,12)/b6-3+; ISMMYAZSUSYVQG-ZZXKWVIFSA-N |
OC(=O)C=Cc1ccc(F)cc1; c1cc(ccc1C=CC(=O)O )F; OC(=O)/C=C/c1ccc(F)cc1; c1cc(ccc1/C= C/C(=O)O)F |
(~{E})-3-(4-fluorophenyl)prop-2-enoic acid |
| 40968 |  SJ9 |
1 | C24 H18 Cl F N2 O3 | InChI=1S/C24H18ClFN2O3/c2 5-19-8-6-16(10-20(19)26)1 4-28-21-9-7-17(11-18(21)1 2-22(28)24(30)31)23(29)27 -13-15-4-2-1-3-5-15/h1-12 H,13-14H2,(H,27,29)(H,30, 31); QNQATVBNODOSPT-UHFFFAOYSA-N |
O=C(O)c1cc2cc(ccc2n1Cc1ccc(Cl)c(F)c1)C(= O)NCc1ccccc1; OC(=O)c1cc2cc(ccc2n1Cc3ccc (Cl)c(F)c3)C(=O)NCc4ccccc4; c1ccc(cc1)CN C(=O)c2ccc3c(c2)cc(n3Cc4ccc(c(c4)F)Cl)C( =O)O |
5-(benzylcarbamoyl)-1-[(4-chloro-3-fluorophenyl)methyl]-1H-indole-2-carboxylic acid |
| 40969 |  SJA |
1 | C15 H24 | InChI=1S/C15H24/c1-10(2)1 3-8-6-12(4)14-7-5-11(3)9- 15(13)14/h9,12-15H,1,5-8H 2,2-4H3/t12-,13+,14+,15-/ m1/s1; HMTAHNDPLDKYJT-CBBWQLFWSA-N |
C[C@@H]1CC[C@H]([C@H]2C=C(C)CC[C@@H]12)C (C)=C; CC1CCC(C2C1CCC(=C2)C)C(=C)C; C[C@ @H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)C(=C) C; C[CH]1CC[CH]([CH]2C=C(C)CC[CH]12)C(C) =C |
Amorphadiene; (1~{R},4~{R},4~{a}~{S},8~{a}~{R})-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4~{a},5,6,8~{a}-octahydronaphthalene |
| 40970 |  SJC |
1 | C37 H61 N O9 | InChI=1S/C37H61NO9/c1-8-3 5(3,4)45-21-27-30(41)31(4 2)32(43)34(46-27)47-33-26 (39)18-36(5)13-12-23(20-4 4-7)25(36)17-37(6)28(40)1 6-24(29(33)37)22(2)19-38- 14-10-9-11-15-38/h8,17,22 -23,26-28,30-34,39-43H,1, 9-16,18-21H2,2-7H3/b25-17 -/t22-,23-,26-,27-,28+,30 -,31+,32-,33+,34-,36+,37+ /m1/s1; YTAKJTRHNAPYIG-SNBKJTGRSA-N |
C[C@H](CN1CCCCC1)C2=C3[C@H]([C@@H](C[C@@ ]\4(CC[C@@H](/C4=C/[C@]3([C@H](C2)O)C)CO C)C)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H]( O5)COC(C)(C)C=C)O)O)O; CC(CN1CCCCC1)C2=C 3C(C(CC4(CCC(C4=CC3(C(C2)O)C)COC)C)O)OC5 C(C(C(C(O5)COC(C)(C)C=C)O)O)O; COC[CH]1C C[C]2(C)C[CH](O)[CH](O[CH]3O[CH](COC(C)( C)C=C)[CH](O)[CH](O)[CH]3O)C4=C(C[CH](O) [C]4(C)C=C12)[CH](C)CN5CCCCC5; COC[C@H]1 CC[C@@]\2(C)C[C@@H](O)[C@H](O[C@H]3O[C@H ](COC(C)(C)C=C)[C@@H](O)[C@H](O)[C@H]3O) C4=C(C[C@H](O)[C@]4(C)\C=C1\2)[C@H](C)CN 5CCCCC5 |
Fusicoccin 31; (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[[(1~{Z},3~{R},4~{S},8~{R},9~{R},11~{S},14~{S})-14-(methoxymethyl)-3,11-dimethyl-4,9-bis(oxidanyl)-6-[(2~{S})-1-piperidin-1-ylpropan-2-yl]-8-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol |
| 40971 |  SJD |
0 | C20 H15 F3 N2 O4 S | InChI=1S/C20H15F3N2O4S/c1 -29-16-5-6-19(18(23)11-16 )25-30(27,28)17-4-2-3-15( 10-17)24-20(26)12-7-13(21 )9-14(22)8-12/h2-11,25H,1 H3,(H,24,26); NWMPDNCLCRMZII-UHFFFAOYSA-N |
COc1ccc(c(c1)F)NS(=O)(=O)c2cccc(c2)NC(=O )c3cc(cc(c3)F)F; COc1ccc(N[S](=O)(=O)c2c ccc(NC(=O)c3cc(F)cc(F)c3)c2)c(F)c1 |
3,5-bis(fluoranyl)-~{N}-[3-[(2-fluoranyl-4-methoxy-phenyl)sulfamoyl]phenyl]benzamide |
| 40972 |  SJE |
0 | C58 H96 N4 O24 S | InChI=1S/C58H96N4O24S/c1- 28(2)23-41(63)82-47-33(7) 46(30(4)27-78-55-50(76-15 )49(75-14)43(64)36(10)81- 55)84-53(68)35(9)48(83-42 -26-57(12,70)52(67)37(11) 80-42)32(6)45(85-54-44(65 )38(61-77-16)24-31(5)79-5 4)29(3)25-58(13,51(66)34( 47)8)86-56(69)59-21-22-60 -87(73,74)40-20-18-17-19- 39(40)62(71)72/h17-20,28- 38,42-50,52,54-55,60-61,6 4-65,67,70H,21-27H2,1-16H 3,(H,59,69)/t29-,30-,31+, 32+,33-,34+,35+,36+,37-,3 8+,42-,43+,44+,45-,46+,47 +,48-,49+,50+,52-,54-,55+ ,57+,58-/m0/s1; CJEOVNNONSMRPA-HVUKKSFYSA-N |
CON[C@@H]1C[C@@H](C)O[C@@H](O[C@H]2[C@@H ](C)C[C@](C)(OC(=O)NCCN[S](=O)(=O)c3cccc c3[N](=O)=O)C(=O)[C@H](C)[C@H](OC(=O)CC( C)C)[C@@H](C)[C@H](OC(=O)[C@H](C)[C@@H]( O[C@H]4C[C@@](C)(O)[C@@H](O)[C@H](C)O4)[ C@@H]2C)[C@@H](C)CO[C@@H]5O[C@H](C)[C@@H ](O)[C@@H](OC)[C@H]5OC)[C@@H]1O; CC1CC(C (C(O1)OC2C(CC(C(=O)C(C(C(C(OC(=O)C(C(C2C )OC3CC(C(C(O3)C)O)(C)O)C)C(C)COC4C(C(C(C (O4)C)O)OC)OC)C)OC(=O)CC(C)C)C)(C)OC(=O) NCCNS(=O)(=O)c5ccccc5N(=O)=O)C)O)NOC; C[ C@@H]1C[C@H]([C@H]([C@@H](O1)O[C@H]2[C@H ](C[C@](C(=O)[C@@H]([C@@H]([C@H]([C@H](O C(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]3C[C@@] ([C@H]([C@@H](O3)C)O)(C)O)C)[C@@H](C)CO[ C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)O C)OC)C)OC(=O)CC(C)C)C)(C)OC(=O)NCCNS(=O) (=O)c5ccccc5N(=O)=O)C)O)NOC; CON[CH]1C[C H](C)O[CH](O[CH]2[CH](C)C[C](C)(OC(=O)NC CN[S](=O)(=O)c3ccccc3[N](=O)=O)C(=O)[CH] (C)[CH](OC(=O)CC(C)C)[CH](C)[CH](OC(=O)[ CH](C)[CH](O[CH]4C[C](C)(O)[CH](O)[CH](C )O4)[CH]2C)[CH](C)CO[CH]5O[CH](C)[CH](O) [CH](OC)[CH]5OC)[CH]1O |
(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-(((2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-2-((S)-1-(((2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)-10-(((2S,3R,4R,6R)-3-hydroxy-4-(methoxyamino)-6-methyltetrahydro-2H-pyran-2-yl)oxy)-3,5,7,9,11,13-hexamethyl-7-(((2-((2-nitrophenyl)sulfonamido)ethyl)carbamoyl)oxy)-6,14-dioxooxacyclotetradecan-4-yl 3-methylbutanoate; [(2~{R},3~{S},4~{R},5~{R},7~{S},9~{S},10~{S},11~{R},12~{S},13~{R})-2-[(2~{S})-1-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxypropan-2-yl]-12-[(2~{R},4~{R},5~{S},6~{S})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-10-[(2~{S},3~{R},4~{R},6~{R})-4-(methoxyamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-[2-[(2-nitrophenyl)sulfonylamino]ethylcarbamoyloxy]-6,14-bis(oxidanylidene)-1-oxacyclotetradec-4-yl] 3-methylbutanoate |
| 40973 |  SJF |
1 | C23 H29 Cl2 N3 O5 | InChI=1S/C23H29Cl2N3O5/c2 4-18-5-4-16(9-19(18)25)33 -12-20(30)28-10-14-2-1-3- 17(14)21(28)23(32)27-15(1 1-29)8-13-6-7-26-22(13)31 /h4-5,9,13-15,17,21,29H,1 -3,6-8,10-12H2,(H,26,31)( H,27,32)/t13-,14-,15-,17- ,21-/m0/s1; DSVCEMXKUZHNPU-ICWLNENESA-N |
OC[CH](C[CH]1CCNC1=O)NC(=O)[CH]2[CH]3CCC [CH]3CN2C(=O)COc4ccc(Cl)c(Cl)c4; O=C1NCC C1CC(CO)NC(=O)C1C2CCCC2CN1C(=O)COc1ccc(C l)c(Cl)c1; c1cc(c(cc1OCC(=O)N2CC3CCCC3C2 C(=O)NC(CC4CCNC4=O)CO)Cl)Cl; c1cc(c(cc1O CC(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C @@H](C[C@@H]4CCNC4=O)CO)Cl)Cl; OC[C@H](C [C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@H]3CCC[C@ H]3CN2C(=O)COc4ccc(Cl)c(Cl)c4 |
(1S,3aR,6aS)-2-[(3,4-dichlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}octahydrocyclopenta[c]pyrrole-1-carboxamide |
| 40974 |  SJG |
2 | C28 H30 N6 O3 | InChI=1S/C28H30N6O3/c1-3- 36-28(35)34-23-10-4-8-21- 20(23)12-11-18(2)25(21)37 -26-22(9-6-15-30-26)24-13 -16-31-27(33-24)32-19-7-5 -14-29-17-19/h4,6,8-13,15 -16,19,29H,3,5,7,14,17H2, 1-2H3,(H,34,35)(H,31,32,3 3)/t19-/m0/s1; FAXJSCJHZCBHCM-IBGZPJMESA-N |
CCOC(=O)Nc1cccc2c1ccc(c2Oc3c(cccn3)c4ccn c(n4)N[C@H]5CCCNC5)C; CCOC(=O)Nc1cccc2c1 ccc(c2Oc3c(cccn3)c4ccnc(n4)NC5CCCNC5)C; CCOC(=O)Nc1cccc2c(Oc3ncccc3c4ccnc(N[C@H] 5CCCNC5)n4)c(C)ccc12; CCOC(=O)Nc1cccc2c( Oc3ncccc3c4ccnc(N[CH]5CCCNC5)n4)c(C)ccc1 2 |
ethyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate |
| 40975 |  SJH |
0 | C56 H93 N5 O22 | InChI=1S/C56H93N5O22/c1-2 6(2)20-39(62)79-45-31(7)4 4(28(4)25-75-53-48(73-16) 47(72-15)41(63)34(10)78-5 3)81-51(67)33(9)46(80-40- 23-55(13,69)50(66)35(11)7 7-40)30(6)43(82-52-42(64) 37(59-74-17)21-29(5)76-52 )27(3)22-56(14,49(65)32(4 5)8)83-54(68)57-18-19-60- 36(12)58-24-38(60)61(70)7 1/h24,26-35,40-48,50,52-5 3,63-64,66,69H,18-23,25H2 ,1-17H3,(H,57,68)/b59-37+ /t27-,28-,29+,30+,31-,32+ ,33+,34+,35-,40-,41+,42+, 43-,44+,45+,46-,47+,48+,5 0-,52-,53+,55+,56-/m0/s1; WIXZUCMALGKNIO-BQELURNMSA-N |
CON=C1C[CH](C)O[CH](O[CH]2[CH](C)C[C](C) (OC(=O)NCCn3c(C)ncc3[N+]([O-])=O)C(=O)[C H](C)[CH](OC(=O)CC(C)C)[CH](C)[CH](OC(=O )[CH](C)[CH](O[CH]4C[C](C)(O)[CH](O)[CH] (C)O4)[CH]2C)[CH](C)CO[CH]5O[CH](C)[CH]( O)[CH](OC)[CH]5OC)[CH]1O; Cc1ncc(n1CCNC( =O)O[C@]2(C[C@@H]([C@@H]([C@H]([C@@H]([C @H](C(=O)O[C@@H]([C@@H]([C@H]([C@H](C2=O )C)OC(=O)CC(C)C)C)[C@@H](C)CO[C@H]3[C@@H ]([C@@H]([C@@H]([C@H](O3)C)O)OC)OC)C)O[C @H]4C[C@@]([C@H]([C@@H](O4)C)O)(C)O)C)O[ C@H]5[C@@H](/C(=N/OC)/C[C@H](O5)C)O)C)C) [N+](=O)[O-]; CO\N=C1/C[C@@H](C)O[C@@H]( O[C@H]2[C@@H](C)C[C@](C)(OC(=O)NCCn3c(C) ncc3[N+]([O-])=O)C(=O)[C@H](C)[C@H](OC(= O)CC(C)C)[C@@H](C)[C@H](OC(=O)[C@H](C)[C @@H](O[C@H]4C[C@@](C)(O)[C@@H](O)[C@H](C )O4)[C@@H]2C)[C@@H](C)CO[C@@H]5O[C@H](C) [C@@H](O)[C@@H](OC)[C@H]5OC)[C@@H]1O; Cc 1ncc(n1CCNC(=O)OC2(CC(C(C(C(C(C(=O)OC(C( C(C(C2=O)C)OC(=O)CC(C)C)C)C(C)COC3C(C(C( C(O3)C)O)OC)OC)C)OC4CC(C(C(O4)C)O)(C)O)C )OC5C(C(=NOC)CC(O5)C)O)C)C)[N+](=O)[O-] |
(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-(((2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-2-((S)-1-(((2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)-10-(((2S,3R,6R,E)-3-hydroxy-4-(methoxyimino)-6-methyltetrahydro-2H-pyran-2-yl)oxy)-3,5,7,9,11,13-hexamethyl-7-(((2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl)carbamoyl)oxy)-6,14-dioxooxacyclotetradecan-4-yl 3-methylbutanoate; [(2~{R},3~{S},4~{R},5~{R},7~{S},9~{S},10~{S},11~{R},12~{S},13~{R})-2-[(2~{S})-1-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxypropan-2-yl]-12-[(2~{R},4~{R},5~{S},6~{S})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-10-[(2~{S},3~{R},4~{E},6~{R})-4-methoxyimino-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-[2-(2-methyl-5-nitro-imidazol-1-yl)ethylcarbamoyloxy]-6,14-bis(oxidanylidene)-1-oxacyclotetradec-4-yl] 3-methylbutanoate |
| 40976 |  SJI CHEMBL5411016 |
12 | C24 H36 N4 O2 | InChI=1S/C24H36N4O2/c1-4- 25-23(29)19-8-9-22-20(14- 19)26-18(3)28(22)21-10-13 -27(15-17(21)2)16-24(30)1 1-6-5-7-12-24/h8-9,14,17, 21,30H,4-7,10-13,15-16H2, 1-3H3,(H,25,29)/t17-,21-/ m0/s1; WGCGFOZDARLLJO-UWJYYQICSA-N |
CCNC(=O)c1ccc2c(c1)nc(n2[C@H]3CCN(C[C@@H ]3C)CC4(CCCCC4)O)C; CCNC(=O)c1ccc2n([C@H ]3CCN(C[C@@H]3C)CC4(O)CCCCC4)c(C)nc2c1; CCNC(=O)c1cc2nc(C)n(C3CCN(CC4(O)CCCCC4)C C3C)c2cc1; CCNC(=O)c1ccc2c(c1)nc(n2C3CCN (CC3C)CC4(CCCCC4)O)C; CCNC(=O)c1ccc2n([C H]3CCN(C[CH]3C)CC4(O)CCCCC4)c(C)nc2c1 |
N-ethyl-1-{(3S,4S)-1-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidin-4-yl}-2-methyl-1H-benzimidazole-5-carboxamide |
| 40977 |  SJJ CHEMBL1957085 ZINC000073296412 |
2 | C17 H15 N3 O3 | InChI=1S/C17H15N3O3/c1-22 -14-4-2-13(3-5-14)16-15(2 0-11-23-16)17(21)19-10-12 -6-8-18-9-7-12/h2-9,11H,1 0H2,1H3,(H,19,21); NDXJIXWTFPGHAI-UHFFFAOYSA-N |
COc1ccc(cc1)c2ocnc2C(=O)NCc3ccncc3; COc1 ccc(cc1)c2c(nco2)C(=O)NCc3ccncc3; O=C(c2 ncoc2c1ccc(OC)cc1)NCc3ccncc3 |
5-(4-METHOXYPHENYL)-N-(PYRIDIN-4-YLMETHYL)-1,3-OXAZOLE-4-CARBOXAMIDE |
| 40978 |  SJK |
2 | C9 H11 N3 O2 S2 | InChI=1S/C9H11N3O2S2/c13- 7(10-1-3-15)6-5-11-9-12(8 (6)14)2-4-16-9/h5,15H,1-4 H2,(H,10,13); QRIGZEVZGUQHGF-UHFFFAOYSA-N |
C1CSC2=NC=C(C(=O)N21)C(=O)NCCS; SCCNC(=O )C1=CN=C2SCCN2C1=O |
5-oxidanylidene-~{N}-(2-sulfanylethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide |
| 40979 |  SJL CHEMBL5402213 |
1 | C24 H24 F2 N6 O | InChI=1S/C24H24F2N6O/c1-1 4-6-5-7-21(30-14)18-12-19 (25)16(11-20(18)26)17-10- 15-13-29-24(28-2)31-22(15 )32(23(17)33)9-4-3-8-27/h 5-7,10-13H,3-4,8-9,27H2,1 -2H3,(H,28,29,31); NELFAFAXIZFQJB-UHFFFAOYSA-N |
CNc1ncc2C=C(C(=O)N(CCCCN)c2n1)c3cc(F)c(c c3F)c4cccc(C)n4; Cc1cccc(n1)c2cc(c(cc2F) C3=Cc4cnc(nc4N(C3=O)CCCCN)NC)F |
8-(4-azanylbutyl)-6-[2,5-bis(fluoranyl)-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one |
| 40980 |  SJM |
2 | C29 H28 N6 O2 | InChI=1S/C29H28N6O2/c1-3- 7-26(36)34-24-11-4-9-22-2 1(24)13-12-19(2)27(22)37- 28-23(10-6-16-31-28)25-14 -17-32-29(35-25)33-20-8-5 -15-30-18-20/h4,6,9-14,16 -17,20,30H,5,8,15,18H2,1- 2H3,(H,34,36)(H,32,33,35) /t20-/m0/s1; NYJNJBQWBJXYJJ-FQEVSTJZSA-N |
CC#CC(=O)Nc1cccc2c(Oc3ncccc3c4ccnc(N[CH] 5CCCNC5)n4)c(C)ccc12; CC#CC(=O)Nc1cccc2c (Oc3ncccc3c4ccnc(N[C@H]5CCCNC5)n4)c(C)cc c12; CC#CC(=O)Nc1cccc2c1ccc(c2Oc3c(cccn3 )c4ccnc(n4)NC5CCCNC5)C; CC#CC(=O)Nc1cccc 2c1ccc(c2Oc3c(cccn3)c4ccnc(n4)N[C@H]5CCC NC5)C |
~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]but-2-ynamide |
| 40981 |  SJN ZINC000008627647 |
1 | C10 H8 N2 O3 | InChI=1S/C10H8N2O3/c1-5-2 -3-6-8(13)7(10(14)15)4-11 -9(6)12-5/h2-4H,1H3,(H,14 ,15)(H,11,12,13); WHJTTWIMQIGVJK-UHFFFAOYSA-N |
Cc1ccc2C(=O)C(=CNc2n1)C(O)=O; Cc1ccc2c(n 1)NC=C(C2=O)C(=O)O |
4-Hydroxy-7-methyl-1,8-naphthyridine-3-carboxylic acid; 7-methyl-4-oxidanylidene-3~{H}-1,8-naphthyridine-3-carboxylic acid; 1,4-Dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid; 1,4-Dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid; 7-methyl-4-oxo-1H-1,8-naphthyridine-3-carboxylic acid; 3-Carboxy-4-hydroxy-7-methyl-1,8-naphthyridine |
| 40982 |  SJO |
0 | C12 H18 N5 O8 P | InChI=1S/C12H18N5O8P/c1-4 -14-6-9(15-12(13)16-10(6) 19)17(4)11-8(23-2)7(18)5( 25-11)3-24-26(20,21)22/h5 ,7-8,11,18H,3H2,1-2H3,(H2 ,20,21,22)(H3,13,15,16,19 )/t5-,7-,8-,11-/m1/s1; WTQBWOMAWHYVTP-IOSLPCCCSA-N |
Cc1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)OC)N= C(NC2=O)N; CO[C@@H]1[C@H](O)[C@@H](CO[P] (O)(O)=O)O[C@H]1n2c(C)nc3C(=O)NC(=Nc23)N ; Cc1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3 )COP(=O)(O)O)O)OC)N=C(NC2=O)N; CO[CH]1[C H](O)[CH](CO[P](O)(O)=O)O[CH]1n2c(C)nc3C (=O)NC(=Nc23)N |
[(2R,3R,4R,5R)-5-(2-azanyl-8-methyl-6-oxidanylidene-1H-purin-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
| 40983 |  SJP ZINC000263621241 |
0 | C27 H52 F N7 O11 | InChI=1S/C27H52FN7O11/c28 -12(8-31)18(37)24(40)35-1 6-5-15(34)21(44-25-13(32) 3-1-10(6-29)41-25)23(19(1 6)38)46-27-20(39)22(17(9- 36)43-27)45-26-14(33)4-2- 11(7-30)42-26/h10-23,25-2 7,36-39H,1-9,29-34H2,(H,3 5,40)/t10-,11+,12+,13+,14 +,15-,16+,17+,18-,19-,20+ ,21+,22+,23+,25+,26+,27-/ m0/s1; XWTWBGQMVSXRIE-ZLDKHCKJSA-N |
NC[CH](F)[CH](O)C(=O)N[CH]1C[CH](N)[CH]( O[CH]2O[CH](CN)CC[CH]2N)[CH](O[CH]3O[CH] (CO)[CH](O[CH]4O[CH](CN)CC[CH]4N)[CH]3O) [CH]1O; FC(CN)C(O)C(=O)NC4C(O)C(OC2OC(C( OC1OC(CN)CCC1N)C2O)CO)C(OC3OC(CN)CCC3N)C (N)C4; C1CC(C(OC1CN)OC2C(CC(C(C2OC3C(C(C (O3)CO)OC4C(CCC(O4)CN)N)O)O)NC(=O)C(C(CN )F)O)N)N; NC[C@@H](F)[C@H](O)C(=O)N[C@@H ]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@ H]2N)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@ H]4O[C@@H](CN)CC[C@H]4N)[C@H]3O)[C@H]1O; C1C[C@H]([C@H](O[C@@H]1CN)O[C@@H]2[C@H] (C[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@@H ]([C@H](O3)CO)O[C@@H]4[C@@H](CC[C@@H](O4 )CN)N)O)O)NC(=O)[C@H]([C@@H](CN)F)O)N)N |
(2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)oxy]-3-{[3-O-(2,6-diamino-2,3,4,6-tetradeoxy-beta-L-threo-hexopyranosyl)-beta-D-ribofuranosyl]oxy}-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide |
| 40984 |  SJQ |
4 | C15 H19 Cl F2 N4 O2 | InChI=1S/C15H19ClF2N4O2/c 16-13-11(7-19-20-14(13)24 )21-5-6-22(12(23)9-21)8-1 0-1-3-15(17,18)4-2-10/h7, 10H,1-6,8-9H2,(H,20,24); GVYMARZIBMLWCR-UHFFFAOYSA-N |
C1CC(CCC1CN2CCN(CC2=O)C3=C(C(=O)NN=C3)Cl )(F)F; FC1(F)CCC(CC1)CN2CCN(CC2=O)C3=C(C l)C(=O)NN=C3 |
4-[4-[[4,4-bis(fluoranyl)cyclohexyl]methyl]-3-oxidanylidene-piperazin-1-yl]-5-chloranyl-1~{H}-pyridazin-6-one |
| 40985 |  SJR CHEMBL1571193 ZINC000000338601 |
1 | C13 H12 N2 O2 | InChI=1S/C13H12N2O2/c1-17 -11-7-5-10(6-8-11)13(16)1 5-12-4-2-3-9-14-12/h2-9H, 1H3,(H,14,15,16); YFXWAMDABVLKSA-UHFFFAOYSA-N |
COc1ccc(cc1)C(=O)Nc2ccccn2; O=C(Nc1ncccc 1)c2ccc(OC)cc2 |
4-methoxy-N-(pyridin-2-yl)benzamide |
| 40986 |  SJS |
1 | C21 H18 F2 N6 O2 | InChI=1S/C21H18F2N6O2/c22 -14-2-1-3-15(23)18(14)11- 8-13-19(27-28-20(13)24-10 -11)16-9-17(31)26-21(25-1 6)29-6-4-12(30)5-7-29/h1- 3,8-10,12,30H,4-7H2,(H,24 ,27,28)(H,25,26,31); CAASTELLWPCGBG-UHFFFAOYSA-N |
c1cc(c(c(c1)F)c2cc3c([nH]nc3nc2)C4=CC(=O )NC(=N4)N5CCC(CC5)O)F; OC1CCN(CC1)C2=NC( =CC(=O)N2)c3[nH]nc4ncc(cc34)c5c(F)cccc5F |
4-[5-[2,6-bis(fluoranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyridin-3-yl]-2-(4-oxidanylpiperidin-1-yl)-1~{H}-pyrimidin-6-one |
| 40987 |  SJT |
8 | C28 H45 N O8 | InChI=1S/C28H45NO8/c1-17( 10-13-24-26(32)27(6,33)16 -28(7,34-8)37-24)9-12-23- 18(2)15-22(20(4)36-23)29- 25(31)14-11-19(3)35-21(5) 30/h9-11,13-14,18-20,22-2 4,26,32-33H,12,15-16H2,1- 8H3,(H,29,31)/b13-10+,14- 11-,17-9+/t18-,19-,20+,22 +,23-,24+,26+,27-,28-/m0/ s1; KFBJURVXOOMXKK-GSHHMAPISA-N |
C[C@H]1C[C@H]([C@H](O[C@H]1C/C=C(\C)/C=C /[C@@H]2[C@H]([C@@](C[C@@](O2)(C)OC)(C)O )O)C)NC(=O)/C=C\[C@H](C)OC(=O)C; CC1CC(C (OC1CC=C(C)C=CC2C(C(CC(O2)(C)OC)(C)O)O)C )NC(=O)C=CC(C)OC(=O)C; CO[C]1(C)C[C](C)( O)[CH](O)[CH](O1)C=CC(C)=CC[CH]2O[CH](C) [CH](C[CH]2C)NC(=O)C=C[CH](C)OC(C)=O; CO [C@]1(C)C[C@](C)(O)[C@H](O)[C@H](O1)/C=C /C(C)=C/C[C@@H]2O[C@H](C)[C@@H](C[C@@H]2 C)NC(=O)\C=C/[C@H](C)OC(C)=O |
spliceostatin A (form II); [(~{Z},2~{S})-5-[[(2~{R},3~{R},5~{S},6~{S})-6-[(2~{E},4~{E})-5-[(2~{R},3~{R},4~{S},6~{S})-6-methoxy-4,6-dimethyl-3,4-bis(oxidanyl)oxan-2-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-oxan-3-yl]amino]-5-oxidanylidene-pent-3-en-2-yl] ethanoate |
| 40988 |  SJU ZINC000001841060 |
6 | C6 H6 O3 | InChI=1S/C6H6O3/c7-6(8)4- 5-2-1-3-9-5/h1-3H,4H2,(H, 7,8); VYSRZETUSAOIMP-UHFFFAOYSA-N |
OC(=O)Cc1occc1; c1cc(oc1)CC(=O)O; O=C(O) Cc1ccco1 |
(furan-2-yl)acetic acid |
| 40989 |  SJV |
2 | C27 H28 N6 O3 | InChI=1S/C27H28N6O3/c1-17 -10-11-19-20(7-3-9-22(19) 33-27(34)35-2)24(17)36-25 -21(8-5-14-29-25)23-12-15 -30-26(32-23)31-18-6-4-13 -28-16-18/h3,5,7-12,14-15 ,18,28H,4,6,13,16H2,1-2H3 ,(H,33,34)(H,30,31,32)/t1 8-/m0/s1; FMMZPTONJKUBJE-SFHVURJKSA-N |
Cc1ccc2c(c1Oc3c(cccn3)c4ccnc(n4)NC5CCCNC 5)cccc2NC(=O)OC; Cc1ccc2c(c1Oc3c(cccn3)c 4ccnc(n4)N[C@H]5CCCNC5)cccc2NC(=O)OC; CO C(=O)Nc1cccc2c(Oc3ncccc3c4ccnc(N[CH]5CCC NC5)n4)c(C)ccc12; COC(=O)Nc1cccc2c(Oc3nc ccc3c4ccnc(N[C@H]5CCCNC5)n4)c(C)ccc12 |
methyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate |
| 40990 |  SJW CHEMBL1725941 ZINC000000143743 |
0 | C8 H9 N O2 | InChI=1S/C8H9NO2/c10-8(11 )4-3-7-2-1-5-9-6-7/h1-2,5 -6H,3-4H2,(H,10,11); WDGXIUUWINKTGP-UHFFFAOYSA-N |
OC(=O)CCc1cccnc1; c1cc(cnc1)CCC(=O)O | 3-pyridin-3-ylpropanal |
| 40991 |  SJX CHEMBL5567421 |
2 | C24 H25 Cl N6 O | InChI=1S/C24H25ClN6O/c1-1 5-6-5-7-21(29-15)16-8-9-1 8(20(25)13-16)19-12-17-14 -28-24(27-2)30-22(17)31(2 3(19)32)11-4-3-10-26/h5-9 ,12-14H,3-4,10-11,26H2,1- 2H3,(H,27,28,30); YASIXTGDNNJPQS-UHFFFAOYSA-N |
CNc1ncc2C=C(C(=O)N(CCCCN)c2n1)c3ccc(cc3C l)c4cccc(C)n4; Cc1cccc(n1)c2ccc(c(c2)Cl) C3=Cc4cnc(nc4N(C3=O)CCCCN)NC |
8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one |
| 40992 |  SJY |
1 | C17 H12 O3 S | InChI=1S/C17H12O3S/c1-11- 4-6-15-13(9-11)14(10-17(1 8)19)16(20-15)7-5-12-3-2- 8-21-12/h2-4,6,8-9H,10H2, 1H3,(H,18,19); IEIHBCBAJNGRHJ-UHFFFAOYSA-N |
Cc1ccc2c(c1)c(c(o2)C#Cc3cccs3)CC(=O)O; C c1ccc2oc(C#Cc3sccc3)c(CC(O)=O)c2c1 |
2-[5-methyl-2-(2-thiophen-2-ylethynyl)-1-benzofuran-3-yl]ethanoic acid |
| 40993 |  SJZ |
1 | C22 H18 O3 | InChI=1S/C22H18O3/c1-15-1 8(17-6-3-2-4-7-17)8-5-9-1 9(15)20-14-16(10-12-21(20 )23)11-13-22(24)25/h2-14, 23H,1H3,(H,24,25)/b13-11+; OOQAHTQNBHHYCI-ACCUITESSA-N |
Cc1c(cccc1c2cc(ccc2O)/C=C/C(=O)O)c3ccccc 3; Cc1c(cccc1c2cc(C=CC(O)=O)ccc2O)c3cccc c3; Cc1c(cccc1c2cc(ccc2O)C=CC(=O)O)c3ccc cc3; Cc1c(cccc1c2cc(/C=C/C(O)=O)ccc2O)c3 ccccc3 |
(~{E})-3-[3-(2-methyl-3-phenyl-phenyl)-4-oxidanyl-phenyl]prop-2-enoic acid |
| 40994 |  SK0 CHEMBL1160787 ZINC000003783980 |
2 | C16 H16 Cl N O2 | InChI=1S/C16H16ClNO2/c17- 15-11-6-7-18-9-13(10-4-2- 1-3-5-10)12(11)8-14(19)16 (15)20/h1-5,8,13,18-20H,6 -7,9H2/t13-/m1/s1; GHWJEDJMOVUXEC-CYBMUJFWSA-N |
c1ccc(cc1)C2CNCCc3c2cc(c(c3Cl)O)O; Oc1cc 2[CH](CNCCc2c(Cl)c1O)c3ccccc3; c31c(CCNC C1c2ccccc2)c(Cl)c(c(c3)O)O; c1ccc(cc1)[C @H]2CNCCc3c2cc(c(c3Cl)O)O; Oc1cc2[C@H](C NCCc2c(Cl)c1O)c3ccccc3 |
(1R)-6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol |
| 40995 |  SK1 CHEMBL158405 ZINC000013438830 |
1 | C21 H27 N5 O5 S | InChI=1S/C21H27N5O5S/c1-1 4(20(28)24-11-15-7-9-17(1 0-8-15)19(22)23)25-21(29) 18(12-27)26-32(30,31)13-1 6-5-3-2-4-6-16/h2-10,14,1 8,26-27H,11-13H2,1H3,(H3, 22,23)(H,24,28)(H,25,29)/ t14-,18+/m0/s1; QJNHUFOFEMCMGR-KBXCAEBGSA-N |
C[CH](NC(=O)[CH](CO)N[S](=O)(=O)Cc1ccccc 1)C(=O)NCc2ccc(cc2)C(N)=N; [H]N=C(c1ccc( cc1)CNC(=O)C(C)NC(=O)C(CO)NS(=O)(=O)Cc2c cccc2)N; C[C@H](NC(=O)[C@@H](CO)N[S](=O) (=O)Cc1ccccc1)C(=O)NCc2ccc(cc2)C(N)=N; [ H]/N=C(\c1ccc(cc1)CNC(=O)[C@H](C)NC(=O)[ C@@H](CO)NS(=O)(=O)Cc2ccccc2)/N; O=S(=O) (NC(C(=O)NC(C(=O)NCc1ccc(C(=[N@H])N)cc1) C)CO)Cc2ccccc2 |
N-(BENZYLSULFONYL)-D-SERYL-N-{4-[AMINO(IMINO)METHYL]BENZYL}-L-ALANINAMIDE |
| 40996 |  SK2 CHEMBL1185001 DB08549 ZINC000014952675 |
1 | C19 H21 N3 O6 S | InChI=1S/C19H21N3O6S/c1-2 0-18(23)17-10-14-7-8-16(2 1-29(25,26)27)9-15(14)11- 22(17)19(24)28-12-13-5-3- 2-4-6-13/h2-9,17,21H,10-1 2H2,1H3,(H,20,23)(H,25,26 ,27)/t17-/m0/s1; MFDBNNQUDZFSES-KRWDZBQOSA-N |
CNC(=O)[C@@H]1Cc2ccc(cc2CN1C(=O)OCc3cccc c3)NS(=O)(=O)O; CNC(=O)[C@@H]1Cc2ccc(N[S ](O)(=O)=O)cc2CN1C(=O)OCc3ccccc3; CNC(=O )C1Cc2ccc(cc2CN1C(=O)OCc3ccccc3)NS(=O)(= O)O; O=S(=O)(O)Nc1ccc3c(c1)CN(C(=O)OCc2c cccc2)C(C(=O)NC)C3; CNC(=O)[CH]1Cc2ccc(N [S](O)(=O)=O)cc2CN1C(=O)OCc3ccccc3 |
(3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID BENZYL ESTER |
| 40997 |  SK3 ZINC000100574496 |
1 | C12 H17 N O4 | InChI=1S/C12H17NO4/c14-9- 8(10(15)12(17)11(9)16)13- 6-7-4-2-1-3-5-7/h1-5,8-17 H,6H2/t8-,9+,10-,11+,12-; AQARFUBRAYWQBH-NMZKHRHQSA-N |
c1ccc(cc1)CNC2C(C(C(C2O)O)O)O; O[C@H]1[C @@H](O)[C@@H](O)[C@@H](NCc2ccccc2)[C@H]1 O; OC2C(NCc1ccccc1)C(O)C(O)C2O; c1ccc(cc 1)CNC2[C@H]([C@H]([C@H]([C@H]2O)O)O)O; O [CH]1[CH](O)[CH](O)[CH](NCc2ccccc2)[CH]1 O |
(1R,2R,3S,4S,5R)-5-(BENZYLAMINO)CYCLOPENTANE-1,2,3,4-TETROL |
| 40998 |  SK4 CHEMBL462150 ZINC000040395679 |
1 | C18 H17 N3 O4 S | InChI=1S/C18H17N3O4S/c1-2 5-12-5-3-4-11(8-12)21-17- 14-9-13(26(2,23)24)6-7-16 (14)20-10-15(17)18(19)22/ h3-10H,1-2H3,(H2,19,22)(H ,20,21); SEAXCOHUTXPNQE-UHFFFAOYSA-N |
COc1cccc(c1)Nc2c3cc(ccc3ncc2C(=O)N)S(=O) (=O)C; COc1cccc(Nc2c(cnc3ccc(cc23)[S](C) (=O)=O)C(N)=O)c1; O=S(=O)(c1ccc2ncc(c(c2 c1)Nc3cccc(OC)c3)C(=O)N)C |
4-[(3-methoxyphenyl)amino]-6-(methylsulfonyl)quinoline-3-carboxamide |
| 40999 |  SK5 CHEMBL571956 ZINC000045286007 |
2 | C16 H11 F3 O | InChI=1S/C16H11F3O/c17-16 (18,19)14-9-7-13(8-10-14) 15(20)11-6-12-4-2-1-3-5-1 2/h1-11H/b11-6+; KXJRYNOBBVODML-IZZDOVSWSA-N |
FC(F)(F)c1ccc(cc1)C(=O)C=Cc2ccccc2; FC(F )(F)c1ccc(cc1)C(=O)\C=C\c2ccccc2; c1ccc( cc1)C=CC(=O)c2ccc(cc2)C(F)(F)F; c1ccc(cc 1)/C=C/C(=O)c2ccc(cc2)C(F)(F)F |
(E)-3-phenyl-1-(4-(trifluoromethyl)phenyl)prop-2-en-1-one; (~{E})-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one |
| 41000 |  SK6 CHEMBL3394387 ZINC000222071365 |
1 | C22 H23 N5 | InChI=1S/C22H23N5/c1-16-1 0-20(27-22(24)11-16)6-5-1 7-12-18(15-23)14-21(13-17 )26-9-7-19-4-2-3-8-25-19/ h2-4,8,10-14,26H,5-7,9H2, 1H3,(H2,24,27); MPQMVSXQSZLJJB-UHFFFAOYSA-N |
Cc1cc(N)nc(CCc2cc(NCCc3ccccn3)cc(c2)C#N) c1; N#Cc2cc(cc(NCCc1ncccc1)c2)CCc3nc(N)c c(c3)C; Cc1cc(nc(c1)N)CCc2cc(cc(c2)NCCc3 ccccn3)C#N |
3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-{[2-(pyridin-2-yl)ethyl]amino}benzonitrile |