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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 27601 | HR8 CHEMBL1384687 ZINC000000442484 |
6 | C12 H16 Cl N O2 | InChI=1S/C12H16ClNO2/c1-8 (2)7-14-12(15)10-6-9(13)4 -5-11(10)16-3/h4-6,8H,7H2 ,1-3H3,(H,14,15); GSFUSGKNYXRUQM-UHFFFAOYSA-N |
CC(C)CNC(=O)c1cc(ccc1OC)Cl; COc1ccc(Cl)c c1C(=O)NCC(C)C |
5-chloranyl-2-methoxy-~{N}-(2-methylpropyl)benzamide |
| 27602 | HR9 CHEMBL5419332 |
1 | C17 H18 N2 O4 | InChI=1S/C17H18N2O4/c20-1 6(21)13-10-14(17(22)23)19 -11-15(13)18-9-5-4-8-12-6 -2-1-3-7-12/h1-3,6-7,10-1 1,18H,4-5,8-9H2,(H,20,21) (H,22,23); QFSOXITYRWOMFC-UHFFFAOYSA-N |
OC(=O)c1cc(C(O)=O)c(NCCCCc2ccccc2)cn1; c 1ccc(cc1)CCCCNc2cnc(cc2C(=O)O)C(=O)O |
5-(4-phenylbutylamino)pyridine-2,4-dicarboxylic acid |
| 27603 | HRA CHEMBL4756476 DB18866 |
1 | C25 H23 Cl N4 O4 | InChI=1S/C25H23ClN4O4/c26 -21-10-17(34-16-4-2-1-3-5 -16)8-9-19(21)23(32)20-11 -27-24-22(20)25(29-14-28- 24)30-15-6-7-18(12-31)33- 13-15/h1-5,8-11,14-15,18, 31H,6-7,12-13H2,(H2,27,28 ,29,30)/t15-,18+/m1/s1; JSFCZQSJQXFJDS-QAPCUYQASA-N |
c1ccc(cc1)Oc2ccc(c(c2)Cl)C(=O)c3c[nH]c4c 3c(ncn4)NC5CCC(OC5)CO; OC[CH]1CC[CH](CO1 )Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4 Cl)c23; OC[C@@H]1CC[C@H](CO1)Nc2ncnc3[nH ]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23; c1cc c(cc1)Oc2ccc(c(c2)Cl)C(=O)c3c[nH]c4c3c(n cn4)N[C@@H]5CC[C@H](OC5)CO; C1CC(CO)OCC1 Nc5c4c(C(c3ccc(Oc2ccccc2)cc3Cl)=O)cnc4nc n5 |
1,5-anhydro-2-{[5-(2-chloro-4-phenoxybenzene-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2,3,4-trideoxy-D-erythro-hexitol |
| 27604 | HRB ZINC000016051929 |
1 | C17 H27 N3 O5 | InChI=1S/C17H27N3O5/c1-3- 4-5-6-15-14(8-16(22)25-15 )20-9-12(18-10-20)7-13(17 (23)24)19-11(2)21/h9-10,1 3-16,22H,3-8H2,1-2H3,(H,1 9,21)(H,23,24)/t13-,14-,1 5+,16+/m0/s1; INPAKWNFLOQYEI-CAOSSQGBSA-N |
CCCCCC1C(CC(O1)O)n2cc(nc2)CC(C(=O)O)NC(= O)C; CCCCC[C@H]1O[C@@H](O)C[C@@H]1n2cnc( C[C@H](NC(C)=O)C(O)=O)c2; CCCCC[C@@H]1[C @H](C[C@@H](O1)O)n2cc(nc2)C[C@@H](C(=O)O )NC(=O)C; CCCCC[CH]1O[CH](O)C[CH]1n2cnc( C[CH](NC(C)=O)C(O)=O)c2; O=C(O)C(NC(=O)C )Cc1ncn(c1)C2C(OC(O)C2)CCCCC |
N-ACETYL-1-[(2R,3S,5R)-5-HYDROXY-2-PENTYLTETRAHYDROFURAN-3-YL]-L-HISTIDINE |
| 27605 | HRC CHEMBL2440208 ZINC000000193455 |
3 | C14 H15 N O3 S | InChI=1S/C14H15NO3S/c1-10 -8-12(16)9-11(2)14(10)15- 19(17,18)13-6-4-3-5-7-13/ h3-9,15-16H,1-2H3; GLDVWHQVGHPIFH-UHFFFAOYSA-N |
Cc1cc(O)cc(C)c1N[S](=O)(=O)c2ccccc2; O=S (=O)(Nc1c(cc(O)cc1C)C)c2ccccc2; Cc1cc(cc (c1NS(=O)(=O)c2ccccc2)C)O |
N-(4-hydroxy-2,6-dimethylphenyl)benzenesulfonamide |
| 27606 | HRD ZINC000095921287 |
1 | C11 H12 N6 O | InChI=1S/C11H12N6O/c1-12- 10-15-7-3-5-6(4-8(7)16-10 )14-11(13-2)17-9(5)18/h3- 4H,1-2H3,(H2,12,15,16)(H2 ,13,14,17,18); YOTQNVNIJNKFAK-UHFFFAOYSA-N |
CNC1=Nc2cc3nc(NC)[nH]c3cc2C(=O)N1; CNc1[ nH]c2cc3c(cc2n1)N=C(NC3=O)NC; O=C2c3cc1n c(nc1cc3N=C(NC)N2)NC |
2,6-bis(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one |
| 27607 | HRE CHEMBL3691779 ZINC000206095052 |
4 | C27 H25 Cl N8 O3 | InChI=1S/C27H25ClN8O3/c1- 14(2)22-20-21(33-36(22)19 -13-31-27(34(3)4)32-25(19 )39-5)26(38)35(18-10-17(2 8)12-30-24(18)37)23(20)16 -8-6-15(11-29)7-9-16/h6-1 0,12-14,23H,1-5H3,(H,30,3 7)/t23-/m0/s1; VFMRTUQQYDQOGC-QHCPKHFHSA-N |
COc1nc(ncc1n2nc3C(=O)N([CH](c4ccc(cc4)C# N)c3c2C(C)C)C5=CC(=CNC5=O)Cl)N(C)C; COc1 nc(ncc1n2nc3C(=O)N([C@@H](c4ccc(cc4)C#N) c3c2C(C)C)C5=CC(=CNC5=O)Cl)N(C)C; CC(C)c 1c2c(nn1c3cnc(nc3OC)N(C)C)C(=O)N(C2c4ccc (cc4)C#N)C5=CC(=CNC5=O)Cl; CC(C)c1c2c(nn 1c3cnc(nc3OC)N(C)C)C(=O)N([C@H]2c4ccc(cc 4)C#N)C5=CC(=CNC5=O)Cl |
4-[(4~{S})-5-(5-chloranyl-2-oxidanylidene-1~{H}-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxy-pyrimidin-5-yl]-6-oxidanylidene-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-4-yl]benzenecarbonitrile |
| 27608 | HRF CHEMBL5425339 |
1 | C14 H12 N2 O4 | InChI=1S/C14H12N2O4/c17-1 3(18)10-6-11(14(19)20)16- 8-12(10)15-7-9-4-2-1-3-5- 9/h1-6,8,15H,7H2,(H,17,18 )(H,19,20); FQCUGQSKLCNUQT-UHFFFAOYSA-N |
c1ccc(cc1)CNc2cnc(cc2C(=O)O)C(=O)O; OC(= O)c1cc(C(O)=O)c(NCc2ccccc2)cn1 |
5-(benzylamino)pyridine-2,4-dicarboxylic acid |
| 27609 | HRG CHEMBL589752 DB03974 ZINC000001529320 |
9 | C7 H16 N4 O2 | InChI=1S/C7H16N4O2/c8-5(6 (12)13)3-1-2-4-11-7(9)10/ h5H,1-4,8H2,(H,12,13)(H4, 9,10,11)/t5-/m0/s1; QUOGESRFPZDMMT-YFKPBYRVSA-N |
C(CCNC(=N)N)CC(C(=O)O)N; C(CCNC(=N)N)C[C @@H](C(=O)O)N; N[CH](CCCCNC(N)=N)C(O)=O; O=C(O)C(N)CCCCNC(=[N@H])N; N[C@@H](CCCC NC(N)=N)C(O)=O |
L-HOMOARGININE |
| 27610 | HRH | 1 | C21 H18 Cl2 F N3 O | InChI=1S/C21H18Cl2FN3O/c1 -10(2)18-16-19(26-25-18)2 1(28)27(15-6-4-5-14(23)17 (15)24)20(16)13-8-7-12(22 )9-11(13)3/h4-10,20H,1-3H 3,(H,25,26)/t20-/m0/s1; YQYGNXBWYDOKTG-FQEVSTJZSA-N |
CC(C)c1n[nH]c2C(=O)N([C@@H](c3ccc(Cl)cc3 C)c12)c4cccc(Cl)c4F; Cc1cc(ccc1C2c3c([nH ]nc3C(C)C)C(=O)N2c4cccc(c4F)Cl)Cl; Cc1cc (ccc1[C@H]2c3c([nH]nc3C(C)C)C(=O)N2c4ccc c(c4F)Cl)Cl; CC(C)c1n[nH]c2C(=O)N([CH](c 3ccc(Cl)cc3C)c12)c4cccc(Cl)c4F |
(4~{S})-5-(3-chloranyl-2-fluoranyl-phenyl)-4-(4-chloranyl-2-methyl-phenyl)-3-propan-2-yl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one |
| 27611 | HRI ZINC000005759947 |
1 | C6 H11 Cl O2 | InChI=1S/C6H11ClO2/c1-4(2 )3-5(7)6(8)9/h4-5H,3H2,1- 2H3,(H,8,9)/t5-/m1/s1; CBQBIPRPIHIKPW-RXMQYKEDSA-N |
CC(C)CC(C(=O)O)Cl; CC(C)C[CH](Cl)C(O)=O; CC(C)C[C@@H](Cl)C(O)=O; ClC(C(=O)O)CC(C )C |
ALPHA-CHLOROISOCAPROIC ACID |
| 27612 | HRJ CHEMBL4444029 |
1 | C15 H11 N3 O6 | InChI=1S/C15H11N3O6/c1-6- 4-7(13-17-15(23)24-18-13) 2-3-8(6)9-5-10(19)12(20)1 1(16-9)14(21)22/h2-5,20H, 1H3,(H,16,19)(H,21,22)(H, 17,18,23); LUIZNWALJWPSKU-UHFFFAOYSA-N |
Cc1cc(ccc1C2=CC(=O)C(=C(N2)C(O)=O)O)C3=N OC(=O)N3; O=C(O)C=1NC(=CC(C=1O)=O)c2ccc( cc2C)C3=NOC(=O)N3; Cc1cc(ccc1C2=CC(=O)C( =C(N2)C(=O)O)O)C3=NOC(=O)N3 |
3-hydroxy-6-[2-methyl-4-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-4-oxo-1,4-dihydropyridine-2-carboxylic acid |
| 27613 | HRK CHEMBL5411756 |
1 | C20 H27 N3 O9 S | InChI=1S/C20H27N3O9S/c24- 7-11-14(26)13(23-6-10(21- 22-23)9-4-2-1-3-5-9)16(28 )19(31-11)33-20-18(30)17( 29)15(27)12(8-25)32-20/h1 -6,11-20,24-30H,7-8H2/t11 -,12-,13+,14+,15-,16-,17+ ,18-,19+,20+/m1/s1; OARGKFGHNLEIQR-CPMKIQJPSA-N |
OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]( [CH]2O)n3cc(nn3)c4ccccc4)[CH](O)[CH](O)[ CH]1O; c1ccc(cc1)c2cn(nn2)C3C(C(OC(C3O)S C4C(C(C(C(O4)CO)O)O)O)CO)O; OC[C@H]1O[C@ @H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@ H]2O)n3cc(nn3)c4ccccc4)[C@H](O)[C@@H](O) [C@@H]1O; c1ccc(cc1)c2cn(nn2)[C@H]3[C@H] ([C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@ H]([C@@H]([C@H](O4)CO)O)O)O)CO)O |
(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-(4-phenyl-1,2,3-triazol-1-yl)oxan-2-yl]sulfanyl-oxane-3,4,5-triol |
| 27614 | HRL CHEMBL5428941 |
1 | C15 H14 N2 O5 | InChI=1S/C15H14N2O5/c1-22 -13-5-3-2-4-9(13)7-16-12- 8-17-11(15(20)21)6-10(12) 14(18)19/h2-6,8,16H,7H2,1 H3,(H,18,19)(H,20,21); RQJVIWJRWILRPU-UHFFFAOYSA-N |
COc1ccccc1CNc2cnc(cc2C(O)=O)C(O)=O; COc1 ccccc1CNc2cnc(cc2C(=O)O)C(=O)O |
5-((2-methoxybenzyl)amino)pyridine-2,4-dicarboxylic acid |
| 27615 | HRM CHEMBL269538 DB07919 ZINC000018847046 |
9 | C13 H12 N2 O | InChI=1S/C13H12N2O/c1-8-1 3-11(5-6-14-8)10-4-3-9(16 -2)7-12(10)15-13/h3-7,15H ,1-2H3; BXNJHAXVSOCGBA-UHFFFAOYSA-N |
Cc1c2c(ccn1)c3ccc(cc3[nH]2)OC; COc1ccc2c ([nH]c3c(C)nccc23)c1; n3ccc2c1c(cc(OC)cc 1)nc2c3C |
7-METHOXY-1-METHYL-9H-BETA-CARBOLINE; 7-METHOXY-1-METHYL-9H-PYRIDO[3,4-B]INDOL; HARMINE |
| 27616 | HRN CHEMBL5180980 |
3 | C42 H37 Cl3 N6 O5 | InChI=1S/C42H37Cl3N6O5/c1 -24(30-11-9-27(43)21-32(3 0)45)51-23-46-37(25-6-3-2 -4-7-25)39(51)36-31-12-10 -28(44)22-33(31)47-38(36) 40(52)48-34-20-26(41(53)5 4)8-13-35(34)49-17-14-29( 15-18-49)50-16-5-19-56-42 (50)55/h2-4,6-13,20-24,29 ,47H,5,14-19H2,1H3,(H,48, 52)(H,53,54)/t24-/m0/s1; GSVXCPWDMIREAJ-DEOSSOPVSA-N |
CC(c1ccc(cc1Cl)Cl)n2cnc(c2c3c4ccc(cc4[nH ]c3C(=O)Nc5cc(ccc5N6CCC(CC6)N7CCCOC7=O)C (=O)O)Cl)c8ccccc8; C[CH](n1cnc(c2ccccc2) c1c3c([nH]c4cc(Cl)ccc34)C(=O)Nc5cc(ccc5N 6CCC(CC6)N7CCCOC7=O)C(O)=O)c8ccc(Cl)cc8C l; C[C@H](n1cnc(c2ccccc2)c1c3c([nH]c4cc( Cl)ccc34)C(=O)Nc5cc(ccc5N6CCC(CC6)N7CCCO C7=O)C(O)=O)c8ccc(Cl)cc8Cl; C[C@@H](c1cc c(cc1Cl)Cl)n2cnc(c2c3c4ccc(cc4[nH]c3C(=O )Nc5cc(ccc5N6CCC(CC6)N7CCCOC7=O)C(=O)O)C l)c8ccccc8 |
3-[[6-chloranyl-3-[3-[(1~{S})-1-(2,4-dichlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-1~{H}-indol-2-yl]carbonylamino]-4-[4-(2-oxidanylidene-1,3-oxazinan-3-yl)piperidin-1-yl]benzoic acid |
| 27617 | HRO ZINC000001663997 |
2 | C5 H3 Cl N2 O4 | InChI=1S/C5H3ClN2O4/c6-1- 2(4(10)11)7-5(12)8-3(1)9/ h(H,10,11)(H2,7,8,9,12); AJYLJEAORVKEHN-UHFFFAOYSA-N |
OC(=O)C1=C(Cl)C(=O)NC(=O)N1; O=C1NC(C(=O )O)=C(Cl)C(=O)N1; C1(=C(NC(=O)NC1=O)C(=O )O)Cl |
5-chloro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid; 5-Chloroorotic acid |
| 27618 | HRP ZINC000000895459 |
1 | C11 H12 N2 O3 | InChI=1S/C11H12N2O3/c12-9 (11(15)16)3-6-5-13-10-2-1 -7(14)4-8(6)10/h1-2,4-5,9 ,13-14H,3,12H2,(H,15,16)/ t9-/m1/s1; LDCYZAJDBXYCGN-SECBINFHSA-N |
N[CH](Cc1c[nH]c2ccc(O)cc12)C(O)=O; c1cc2 c(cc1O)c(c[nH]2)CC(C(=O)O)N; c1cc2c(cc1O )c(c[nH]2)C[C@H](C(=O)O)N; N[C@H](Cc1c[n H]c2ccc(O)cc12)C(O)=O; O=C(O)C(N)Cc2c1cc (O)ccc1nc2 |
5-HYDROXY-L-TRYPTOPHAN |
| 27619 | HRQ CHEMBL5267194 |
4 | C21 H23 N3 O2 | InChI=1S/C21H23N3O2/c1-14 -6-8-16(9-7-14)24-11-10-1 5(13-24)23-21(25)18-12-22 -20-17(18)4-3-5-19(20)26- 2/h3-9,12,15,22H,10-11,13 H2,1-2H3,(H,23,25)/t15-/m 0/s1; GMGMKERXGPBQDO-HNNXBMFYSA-N |
Cc1ccc(cc1)N2CCC(C2)NC(=O)c3c[nH]c4c3ccc c4OC; COc1cccc2c1[nH]cc2C(=O)N[C@H]3CCN( C3)c4ccc(C)cc4; Cc1ccc(cc1)N2CC[C@@H](C2 )NC(=O)c3c[nH]c4c3cccc4OC; COc1cccc2c1[n H]cc2C(=O)N[CH]3CCN(C3)c4ccc(C)cc4 |
7-methoxy-~{N}-[(3~{S})-1-(4-methylphenyl)pyrrolidin-3-yl]-1~{H}-indole-3-carboxamide |
| 27620 | HRR CHEMBL5408058 |
1 | C17 H16 N2 O4 | InChI=1S/C17H16N2O4/c20-1 6(21)13-7-14(17(22)23)19- 9-15(13)18-8-11-3-1-2-4-1 2(11)10-5-6-10/h1-4,7,9-1 0,18H,5-6,8H2,(H,20,21)(H ,22,23); JUYCLGIITHNPEH-UHFFFAOYSA-N |
c1ccc(c(c1)CNc2cnc(cc2C(=O)O)C(=O)O)C3CC 3; OC(=O)c1cc(C(O)=O)c(NCc2ccccc2C3CC3)c n1 |
5-((2-cyclopropylbenzyl)amino)pyridine-2,4-dicarboxylic acid |
| 27621 | HRS CHEMBL4445540 ZINC000004732703 |
1 | C10 H7 Br N2 O4 S2 | InChI=1S/C10H7BrN2O4S2/c1 1-9-5-6-10(18-9)19(16,17) 12-7-1-3-8(4-2-7)13(14)15 /h1-6,12H; XAKPASIXPSBWRB-UHFFFAOYSA-N |
c1(sc(cc1)Br)S(Nc2ccc(cc2)N(=O)=O)(=O)=O ; c1cc(ccc1NS(=O)(=O)c2ccc(s2)Br)N(=O)=O ; Brc1sc(cc1)[S](=O)(=O)Nc2ccc(cc2)[N](= O)=O |
5-bromo-N-(4-nitrophenyl)thiophene-2-sulfonamide |
| 27622 | HRT CHEMBL5206050 |
2 | C28 H27 Cl2 N5 O3 | InChI=1S/C28H27Cl2N5O3/c1 -15(2)34-24-22(32-25(34)2 1-14-31-28(38-5)33-26(21) 37-4)27(36)35(16(3)18-7-6 -8-20(30)13-18)23(24)17-9 -11-19(29)12-10-17/h6-16, 23H,1-5H3/t16-,23-/m0/s1; PYBJKPRTJDONOS-HJPURHCSSA-N |
COc1ncc(c(OC)n1)c2nc3C(=O)N([C@@H](C)c4c ccc(Cl)c4)[C@@H](c5ccc(Cl)cc5)c3n2C(C)C; C[C@@H](c1cccc(c1)Cl)N2[C@H](c3c(nc(n3C (C)C)c4cnc(nc4OC)OC)C2=O)c5ccc(cc5)Cl; C Oc1ncc(c(OC)n1)c2nc3C(=O)N([CH](C)c4cccc (Cl)c4)[CH](c5ccc(Cl)cc5)c3n2C(C)C; CC(C )n1c2c(nc1c3cnc(nc3OC)OC)C(=O)N(C2c4ccc( cc4)Cl)C(C)c5cccc(c5)Cl |
(4~{S})-4-(4-chlorophenyl)-5-[(1~{S})-1-(3-chlorophenyl)ethyl]-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one |
| 27623 | HRU | 1 | C12 H22 N2 Ru | InChI=1S/C10H14.C2H8N2.Ru /c1-8(2)10-6-4-9(3)5-7-10 ;3-1-2-4;/h4-8H,1-3H3;1-4 H2;/q;;; ONRAUXPVDLKQOB-UHFFFAOYSA-N |
C7[NH2+][Ru]65432(C1C6C5(C4C3C12C(C)C)C) [NH2+]C7; [Ru]|1|2|3|4|5|6(|NCCN|1)|C7C| 2C|3(C|4C|5C|67C)C(C)C; CC(C)C12C3[Ru]14 567(C3C4(C5C62)C)[NH2+]CC[NH2+]7 |
(ethane-1,2-diamine-kappa~2~N,N')[(1,2,3,4,5,6-eta)-1-methyl-4-(propan-2-yl)cyclohexane-1,2,3,4,5,6-hexayl]ruthenium |
| 27624 | HRV | 4 | C18 H14 Cl2 F4 N4 O2 | InChI=1S/C18H14Cl2F4N4O2/ c1-17(16(18(22,23)24)30-7 -13(25)28-17)10-5-9(2-3-1 2(10)21)27-15(29)14-11(20 )4-8(19)6-26-14/h2-6,16H, 7H2,1H3,(H2,25,28)(H,27,2 9)/t16-,17-/m1/s1; VLILPGWCHAEKPY-IAGOWNOFSA-N |
CC1(C(OCC(=N1)N)C(F)(F)F)c2cc(ccc2F)NC(= O)c3c(cc(cn3)Cl)Cl; C[C@]1([C@@H](OCC(=N 1)N)C(F)(F)F)c2cc(ccc2F)NC(=O)c3c(cc(cn3 )Cl)Cl; CC3(c1cc(ccc1F)NC(c2ncc(Cl)cc2Cl )=O)C(C(F)(F)F)OCC(N)=N3; C[C@@]1(N=C(N) CO[C@H]1C(F)(F)F)c2cc(NC(=O)c3ncc(Cl)cc3 Cl)ccc2F; C[C]1(N=C(N)CO[CH]1C(F)(F)F)c2 cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F |
N-{3-[(2R,3R)-5-amino-3-methyl-2-(trifluoromethyl)-3,6-dihydro-2H-1,4-oxazin-3-yl]-4-fluorophenyl}-3,5-dichloropyridine-2-carboxamide |
| 27625 | HRW ZINC000001122391 |
1 | C19 H17 F3 N4 O S2 | InChI=1S/C19H17F3N4OS2/c1 -11-6-12(2)25-18(24-11)28 -10-16(27)26-17-23-9-15(2 9-17)8-13-4-3-5-14(7-13)1 9(20,21)22/h3-7,9H,8,10H2 ,1-2H3,(H,23,26,27); WWJGDLQISVVNRI-UHFFFAOYSA-N |
Cc1cc(nc(n1)SCC(=O)N=C2NC=C(S2)Cc3cccc(c 3)C(F)(F)F)C; Cc1cc(nc(n1)SCC(=O)/N=C\2/ NC=C(S2)Cc3cccc(c3)C(F)(F)F)C; O=C(\N=C1 /SC(=CN1)Cc2cccc(c2)C(F)(F)F)CSc3nc(cc(n 3)C)C; Cc1cc(C)nc(SCC(=O)N=C2NC=C(Cc3ccc c(c3)C(F)(F)F)S2)n1 |
2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[(2Z)-5-[3-(trifluoromethyl)benzyl]-1,3-thiazol-2(3H)-ylidene]acetamide |
| 27626 | HRX CHEMBL293522 |
4 | C8 H13 N O7 P2 | InChI=1S/C8H13NO7P2/c10-8 (17(11,12)13,18(14,15)16) 4-3-7-2-1-5-9-6-7/h1-2,5- 6,10H,3-4H2,(H2,11,12,13) (H2,14,15,16); ILROXFQHACCDLA-UHFFFAOYSA-N |
c1cc(cnc1)CCC(O)(P(=O)(O)O)P(=O)(O)O; O= P(O)(O)C(O)(CCc1cccnc1)P(=O)(O)O; OC(CCc 1cccnc1)([P](O)(O)=O)[P](O)(O)=O |
[1-hydroxy-3-(pyridin-3-yl)propane-1,1-diyl]bis(phosphonic acid) |
| 27627 | HRY CHEMBL4288569 |
2 | C29 H34 Cl N7 O | InChI=1S/C29H34ClN7O/c1-3 4(2)11-12-36-13-15-37(16- 14-36)29-32-26-9-7-22(23- 8-10-27(38)35(3)20-23)18- 25(26)28(33-29)31-19-21-5 -4-6-24(30)17-21/h4-10,17 -18,20H,11-16,19H2,1-3H3, (H,31,32,33); POKZINYHLOHGEB-UHFFFAOYSA-N |
CN1C=C(C=CC1=O)c2ccc3c(c2)c(nc(n3)N4CCN( CC4)CCN(C)C)NCc5cccc(c5)Cl; CN(C)CCN1CCN (CC1)c2nc(NCc3cccc(Cl)c3)c4cc(ccc4n2)C5= CN(C)C(=O)C=C5; n3c2ccc(C=1C=CC(=O)N(C=1 )C)cc2c(nc3N4CCN(CC4)CCN(C)C)NCc5cc(Cl)c cc5 |
5-(4-{[(3-chlorophenyl)methyl]amino}-2-{4-[2-(dimethylamino)ethyl]piperazin-1-yl}quinazolin-6-yl)-1-methylpyridin-2(1H)-one |
| 27628 | HRZ CHEMBL662 ZINC000008737707 |
9 | C5 H5 N O | InChI=1S/C5H5NO/c7-5-3-1- 2-4-6-5/h1-4H,(H,6,7); UBQKCCHYAOITMY-UHFFFAOYSA-N |
O=C1NC=CC=C1; C1=CC(=O)NC=C1 | 1~{H}-pyridin-2-one |
| 27629 | HS0 CHEMBL5219838 ZINC000014983010 |
2 | C7 H6 Br N3 | InChI=1S/C7H6BrN3/c8-4-1- 6(9)5-3-10-11-7(5)2-4/h1- 3H,9H2,(H,10,11); JORDVWJEXMDSBI-UHFFFAOYSA-N |
c1c(cc2c(c1N)cn[nH]2)Br; Nc1cc(Br)cc2[nH ]ncc12 |
6-bromanyl-1~{H}-indazol-4-amine |
| 27630 | HS1 ZINC000039715704 |
1 | C12 H16 N2 O7 S | InChI=1S/C12H16N2O7S/c1-2 1-10-2-4-11(5-3-10)22(19, 20)14(6-9(16)8-15)7-12(17 )13-18/h2-5,9,15-16H,6-8H 2,1H3/t9-/m0/s1; VGUSUBJRLNGCHT-VIFPVBQESA-N |
COc1ccc(cc1)[S](=O)(=O)N(C[CH](O)CO)CC(= O)N=O; O=NC(=O)CN(S(=O)(=O)c1ccc(OC)cc1) CC(O)CO; COc1ccc(cc1)S(=O)(=O)N(CC(CO)O) CC(=O)N=O; COc1ccc(cc1)S(=O)(=O)[N@@](C[ C@@H](CO)O)CC(=O)N=O; COc1ccc(cc1)[S](=O )(=O)N(C[C@H](O)CO)CC(=O)N=O |
2-[[(2S)-2,3-dihydroxypropyl]-(4-methoxyphenyl)sulfonyl-amino]-N-oxo-ethanamide; (S)-N-(2,3-dihydroxypropyl)-4-methoxy-N-(2-nitroso-2-oxoethyl)benzenesulfonamide |
| 27631 | HS3 ZINC000039715705 |
1 | C10 H12 N2 O6 S | InChI=1S/C10H12N2O6S/c1-1 8-7-2-4-8(5-3-7)19(16,17) 12-9(6-13)10(14)11-15/h2- 5,9,12-13H,6H2,1H3/t9-/m1 /s1; LPGVJAGNVVNWCU-SECBINFHSA-N |
COc1ccc(cc1)[S](=O)(=O)N[C@H](CO)C(=O)N= O; COc1ccc(cc1)S(=O)(=O)NC(CO)C(=O)N=O; O=NC(=O)C(NS(=O)(=O)c1ccc(OC)cc1)CO; COc 1ccc(cc1)S(=O)(=O)N[C@H](CO)C(=O)N=O; CO c1ccc(cc1)[S](=O)(=O)N[CH](CO)C(=O)N=O |
(2R)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-N-oxo-propanamide; (R)-N-(3-hydroxy-1-nitroso-1-oxopropan-2-yl)-4-methoxybenzenesulfonamide |
| 27632 | HS4 CHEMBL550148 |
1 | C14 H14 N2 O4 S | InChI=1S/C14H14N2O4S/c17- 14(16-18)10-15-21(19,20)1 3-8-6-12(7-9-13)11-4-2-1- 3-5-11/h1-9,15,18H,10H2,( H,16,17); NKGRTRASISLCCZ-UHFFFAOYSA-N |
O=NC(=O)CNS(=O)(=O)c2ccc(c1ccccc1)cc2; c 1ccc(cc1)c2ccc(cc2)S(=O)(=O)NCC(=O)NO; O NC(=O)CN[S](=O)(=O)c1ccc(cc1)c2ccccc2 |
N-oxidanyl-2-[(4-phenylphenyl)sulfonylamino]ethanamide |
| 27633 | HS5 ZINC000039715707 |
1 | C10 H11 F N2 O5 S | InChI=1S/C10H11FN2O5S/c11 -8-1-3-9(4-2-8)19(17,18)1 3(5-6-14)7-10(15)12-16/h1 -4,14H,5-7H2; XNNFYDODDRKLAF-UHFFFAOYSA-N |
c1cc(ccc1F)S(=O)(=O)N(CCO)CC(=O)N=O; OCC N(CC(=O)N=O)[S](=O)(=O)c1ccc(F)cc1; O=S( =O)(c1ccc(F)cc1)N(CC(=O)N=O)CCO |
2-[(4-fluorophenyl)sulfonyl-(2-hydroxyethyl)amino]-N-oxo-ethanamide; 4-fluoro-N-(2-hydroxyethyl)-N-(2-nitroso-2-oxoethyl)benzenesulfonamide |
| 27634 | HS6 DB07921 ZINC000039715708 |
1 | C8 H7 F N2 O4 S | InChI=1S/C8H7FN2O4S/c9-6- 1-3-7(4-2-6)16(14,15)10-5 -8(12)11-13/h1-4,10H,5H2; ATANXIMWDMRRIO-UHFFFAOYSA-N |
Fc1ccc(cc1)[S](=O)(=O)NCC(=O)N=O; c1cc(c cc1F)S(=O)(=O)NCC(=O)N=O; O=S(=O)(c1ccc( F)cc1)NCC(=O)N=O |
2-[(4-fluorophenyl)sulfonylamino]-N-oxo-ethanamide; 4-fluoro-N-(2-nitroso-2-oxoethyl)benzenesulfonamide |
| 27635 | HS7 DB07922 ZINC000039715795 |
1 | C8 H8 N2 O4 S | InChI=1S/C8H8N2O4S/c11-8( 10-12)6-9-15(13,14)7-4-2- 1-3-5-7/h1-5,9H,6H2; LBEMJFIVKDOIBO-UHFFFAOYSA-N |
c1ccc(cc1)S(=O)(=O)NCC(=O)N=O; O=NC(=O)C N[S](=O)(=O)c1ccccc1; O=S(=O)(NCC(=O)N=O )c1ccccc1 |
N-oxo-2-(phenylsulfonylamino)ethanamide; N-(2-nitroso-2-oxoethyl)benzenesulfonamide |
| 27636 | HS8 | 0 | C6 H10 N3 O5 S | InChI=1S/C6H9N3O5S/c7-5(6 (10)11)1-4-2-9(3-8-4)15(1 2,13)14/h2-3,5H,1,7H2,(H, 10,11)(H,12,13,14)/p+1/t5 -/m0/s1; ZAZULAQGGKFKSM-YFKPBYRVSA-O |
N[C@@H](Cc1cn(c[nH+]1)[S](O)(=O)=O)C(O)= O; c1c([nH+]cn1S(=O)(=O)O)C[C@@H](C(=O)O )N; c1c([nH+]cn1S(=O)(=O)O)CC(C(=O)O)N; O=S(=O)(O)n1cc([nH+]c1)CC(C(=O)O)N; N[CH ](Cc1cn(c[nH+]1)[S](O)(=O)=O)C(O)=O |
3-(1-sulfo-1H-imidazol-3-ium-4-yl)-L-alanine |
| 27637 | HS9 ZINC000058632112 |
0 | C7 H12 N4 O | InChI=1S/C7H12N4O/c1-9-6( 7(8)12)2-5-3-10-4-11-5/h3 -4,6,9H,2H2,1H3,(H2,8,12) (H,10,11)/t6-/m0/s1; IKHTZFHDCRBHBJ-LURJTMIESA-N |
O=C(N)C(NC)Cc1ncnc1; CN[CH](Cc1c[nH]cn1) C(N)=O; CN[C@@H](Cc1c[nH]cn1)C(=O)N; CN[ C@@H](Cc1c[nH]cn1)C(N)=O; CNC(Cc1c[nH]cn 1)C(=O)N |
N-ALPHA-METHYL-L-HISTIDINAMIDE; N-METHYL-L-HISTIDINAMIDE |
| 27638 | HSA DB03997 ZINC000002042976 |
14 | C6 H12 N3 O4 P | InChI=1S/C6H12N3O4P/c7-5( 3-13-14(10,11)12)1-6-2-8- 4-9-6/h2,4-5H,1,3,7H2,(H, 8,9)(H2,10,11,12)/t5-/m0/ s1; CWNDERHTHMWBSI-YFKPBYRVSA-N |
c1c(nc[nH]1)CC(COP(=O)(O)O)N; N[C@H](CO[ P](O)(O)=O)Cc1c[nH]cn1; N[CH](CO[P](O)(O )=O)Cc1c[nH]cn1; O=P(O)(O)OCC(N)Cc1ncnc1 |
PHOSPHORIC ACID MONO-[2-AMINO-3-(3H-IMIDAZOL-4-YL)-PROPYL]ESTER |
| 27639 | HSC | 4 | C31 H50 N7 O18 P3 S | InChI=1S/C31H54N7O18P3S/c 1-4-5-6-7-8-9-19(39)14-22 (41)60-13-12-33-21(40)10- 11-34-29(44)26(43)31(2,3) 16-53-59(50,51)56-58(48,4 9)52-15-20-25(55-57(45,46 )47)24(42)30(54-20)38-18- 37-23-27(32)35-17-36-28(2 3)38/h17-20,24-26,30,39,4 2-43H,4-16H2,1-3H3,(H,33, 40)(H,34,44)(H,48,49)(H,5 0,51)(H2,32,35,36)(H2,45, 46,47)/p-4/t19-,20+,24+,2 5+,26-,30+/m0/s1; HIVSMYZAMUNFKZ-PNPVFPMQSA-J |
CCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C @H](O)C(C)(C)CO[P]([O-])(=O)O[P]([O-])(= O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P]([O- ])([O-])=O)n2cnc3c(N)ncnc23; CCCCCCC[C@@ H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C) COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]( [C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)( [O-])[O-])O)O; CCCCCCC[CH](O)CC(=O)SCCNC (=O)CCNC(=O)[CH](O)C(C)(C)CO[P]([O-])(=O )O[P]([O-])(=O)OC[CH]1O[CH]([CH](O)[CH]1 O[P]([O-])([O-])=O)n2cnc3c(N)ncnc23; CCC CCCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)CO P(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)n2cn c3c2ncnc3N)O)OP(=O)([O-])[O-])O)O |
(S)-3-HYDROXYDECANOYL-COA |
| 27640 | HSD | 3 | C7 H13 N O4 | InChI=1S/C7H13NO4/c8-4-1- 3(2-9)5(10)7(12)6(4)11/h1 ,4-7,9-12H,2,8H2/t4-,5-,6 +,7+/m1/s1; XPHOBMULWMGEBA-JWXFUTCRSA-N |
C1=C(C(C(C(C1N)O)O)O)CO; N[C@@H]1C=C(CO) [C@@H](O)[C@H](O)[C@H]1O; C1=C([C@H]([C@ @H]([C@H]([C@@H]1N)O)O)O)CO; N[CH]1C=C(C O)[CH](O)[CH](O)[CH]1O; OC1C(N)C=C(C(O)C 1O)CO |
(1S,2S,3R,6R)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol |
| 27641 | HSE CHEMBL11722 DB04193 ZINC000000895146 |
28 | C4 H9 N O3 | InChI=1S/C4H9NO3/c5-3(1-2 -6)4(7)8/h3,6H,1-2,5H2,(H ,7,8)/t3-/m0/s1; UKAUYVFTDYCKQA-VKHMYHEASA-N |
C(CO)C(C(=O)O)N; C(CO)[C@@H](C(=O)O)N; O =C(O)C(N)CCO; N[CH](CCO)C(O)=O; N[C@@H]( CCO)C(O)=O |
L-HOMOSERINE |
| 27642 | HSF CHEMBL94809 DB02035 |
0 | C16 H33 F O2 S | InChI=1S/C16H33FO2S/c1-2- 3-4-5-6-7-8-9-10-11-12-13 -14-15-16-20(17,18)19/h2- 16H2,1H3; QIVFMUVBIHIZAM-UHFFFAOYSA-N |
CCCCCCCCCCCCCCCC[S](F)(=O)=O; FS(=O)(=O) CCCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCS(=O)( =O)F |
1-HEXADECYLSULFONYL FLUORIDE |
| 27643 | HSG DB07923 |
0 | C14 H28 O6 | InChI=1S/C14H28O6/c1-2-3- 4-5-6-7-8-19-14-13(18)12( 17)11(16)10(9-15)20-14/h1 0-18H,2-9H2,1H3/t10-,11-, 12-,13+,14+/m0/s1; HEGSGKPQLMEBJL-QSLWVIQJSA-N |
CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O; CCCCCCCC O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H] 1O; CCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O )[CH]1O; CCCCCCCCO[C@H]1[C@@H]([C@H]([C@ H]([C@@H](O1)CO)O)O)O; O(CCCCCCCC)C1OC(C (O)C(O)C1O)CO |
octyl alpha-L-altropyranoside; octyl alpha-L-altroside; octyl L-altroside; octyl altroside |
| 27644 | HSH CHEMBL1222151 DB07924 ZINC000053683291 |
0 | C14 H28 O6 | InChI=1S/C14H28O6/c1-2-3- 4-5-6-7-8-19-14-13(18)12( 17)11(16)10(9-15)20-14/h1 0-18H,2-9H2,1H3/t10-,11+, 12+,13-,14-/m1/s1; HEGSGKPQLMEBJL-MBJXGIAVSA-N |
CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O; CCCCCCCC O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O) O)O; CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[ C@H](O)[C@H]1O; CCCCCCCCO[CH]1O[CH](CO)[ CH](O)[CH](O)[CH]1O; O(CCCCCCCC)C1OC(C(O )C(O)C1O)CO |
octyl beta-D-galactopyranoside; octyl beta-D-galactoside; octyl D-galactoside; octyl galactoside |
| 27645 | HSI ZINC000013679402 |
1 | C24 H25 Cl O3 | InChI=1S/C24H25ClO3/c1-2- 3-4-5-6-21(17-23(26)27)24 (28)20-13-9-18(10-14-20)7 -8-19-11-15-22(25)16-12-1 9/h9-16,21H,2-6,17H2,1H3, (H,26,27)/t21-/m1/s1; UOBFNJXLVSPHNN-OAQYLSRUSA-N |
CCCCCC[C@H](CC(O)=O)C(=O)c1ccc(cc1)C#Cc2 ccc(Cl)cc2; CCCCCCC(CC(=O)O)C(=O)c1ccc(c c1)C#Cc2ccc(cc2)Cl; CCCCCC[C@H](CC(=O)O) C(=O)c1ccc(cc1)C#Cc2ccc(cc2)Cl; Clc2ccc( C#Cc1ccc(C(=O)C(CC(=O)O)CCCCCC)cc1)cc2; CCCCCC[CH](CC(O)=O)C(=O)c1ccc(cc1)C#Cc2c cc(Cl)cc2 |
(3R)-3-{4-[(4-CHLOROPHENYL)ETHYNYL]BENZOYL}NONANOIC ACID; (4-(4-(2-(4-CHLOROPHENYL)ETHYNYL)PHENYL))-3-HEXYL-4-OXOBUTANOIC ACID |
| 27646 | HSJ ZINC000042784509 |
1 | C14 H28 O6 | InChI=1S/C14H28O6/c1-2-3- 4-5-6-7-8-19-14-13(18)12( 17)11(16)10(9-15)20-14/h1 0-18H,2-9H2,1H3/t10-,11+, 12+,13+,14-/m0/s1; HEGSGKPQLMEBJL-MRTXSQPYSA-N |
CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O; CCCCCCCC O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O; CCC CCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O )[C@H]1O; CCCCCCCCO[C@@H]1[C@@H]([C@@H]( [C@@H]([C@@H](O1)CO)O)O)O; O(CCCCCCCC)C1 OC(C(O)C(O)C1O)CO |
octyl beta-L-talopyranoside; octyl beta-L-taloside; octyl L-taloside; octyl taloside |
| 27647 | HSK | 0 | C6 H9 N3 O3 | InChI=1S/C6H9N3O3/c7-5(6( 10)11)1-4-2-8-3-9(4)12/h2 -3,5,12H,1,7H2,(H,10,11)/ t5-/m0/s1; MPVGZUDRATZEEE-YFKPBYRVSA-N |
O=C(O)C(N)Cc1cncn1O; c1c(n(cn1)O)C[C@@H] (C(=O)O)N; c1c(n(cn1)O)CC(C(=O)O)N; N[CH ](Cc1cncn1O)C(O)=O; N[C@@H](Cc1cncn1O)C( O)=O |
3-hydroxy-L-histidine |
| 27648 | HSL CHEMBL1233424 ZINC000034689286 |
2 | C4 H7 N O2 | InChI=1S/C4H7NO2/c5-3-1-2 -7-4(3)6/h3H,1-2,5H2/t3-/ m0/s1; QJPWUUJVYOJNMH-VKHMYHEASA-N |
C1COC(=O)C1N; C1COC(=O)[C@H]1N; O=C1OCCC 1N; N[C@H]1CCOC1=O; N[CH]1CCOC1=O |
HOMOSERINE LACTONE |
| 27649 | HSM CHEMBL90 DB05381 ZINC000000388081 |
160 | C5 H9 N3 | InChI=1S/C5H9N3/c6-2-1-5- 3-7-4-8-5/h3-4H,1-2,6H2,( H,7,8); NTYJJOPFIAHURM-UHFFFAOYSA-N |
c1c(nc[nH]1)CCN; NCCc1c[nH]cn1; n1c(cnc1 )CCN |
HISTAMINE |
| 27650 | HSO DB03811 |
21 | C6 H12 N3 O | InChI=1S/C6H11N3O/c7-5(3- 10)1-6-2-8-4-9-6/h2,4-5,1 0H,1,3,7H2,(H,8,9)/p+1/t5 -/m0/s1; ZQISRDCJNBUVMM-YFKPBYRVSA-O |
N[C@H](CO)Cc1c[nH]c[nH+]1; N[CH](CO)Cc1c [nH]c[nH+]1; c1c([nH+]c[nH]1)CC(CO)N; NC (CO)Cc1[nH+]cnc1; c1c([nH+]c[nH]1)C[C@@H ](CO)N |
L-histidinol |
| 27651 | HSP DB07925 |
1 | C10 H15 O5 P S | InChI=1S/C10H15O5PS/c11-9 -5-1-2-6-10(9)17(15)8-4-3 -7-16(12,13)14/h1-2,5-6,1 1H,3-4,7-8H2,(H2,12,13,14 )/t17-/m1/s1; FFIGWLBWBXCVHW-QGZVFWFLSA-N |
Oc1ccccc1[S@](=O)CCCC[P](O)(O)=O; O=S(c1 ccccc1O)CCCCP(=O)(O)O; Oc1ccccc1[S](=O)C CCC[P](O)(O)=O; c1ccc(c(c1)O)S(=O)CCCCP( =O)(O)O; c1ccc(c(c1)O)[S@](=O)CCCCP(=O)( O)O |
4-(2-HYDROXYPHENYLSULFINYL)-BUTYLPHOSPHONIC ACID |
| 27652 | HSQ ZINC000008551466 |
3 | C8 H15 N O6 | InChI=1S/C8H15NO6/c1-3(11 )9-5-7(13)6(12)4(2-10)15- 8(5)14/h4-8,10,12-14H,2H2 ,1H3,(H,9,11)/t4-,5+,6+,7 +,8+/m0/s1; OVRNDRQMDRJTHS-SLBCVNJHSA-N |
CC(=O)N[C@@H]1[C@H]([C@@H]([C@@H](O[C@H] 1O)CO)O)O; CC(=O)N[CH]1[CH](O)O[CH](CO)[ CH](O)[CH]1O; O=C(NC1C(O)C(O)C(OC1O)CO)C ; CC(=O)N[C@H]1[C@H](O)O[C@@H](CO)[C@@H] (O)[C@@H]1O; CC(=O)NC1C(C(C(OC1O)CO)O)O |
2-acetylamino-2-deoxy-alpha-L-idopyranose; N-acetyl-alpha-L-idosamine; 2-acetylamino-2-deoxy-alpha-L-idose; 2-acetylamino-2-deoxy-L-idose; 2-acetylamino-2-deoxy-idose; 2-(acetylamino)-2-deoxy-alpha-L-idopyranose |
| 27653 | HSR CHEMBL447878 |
0 | C8 H15 N O6 | InChI=1/C8H15NO6/c1-3(11) 9-5-7(13)6(12)4(2-10)15-8 (5)14/h4-8,10,12-14H,2H2, 1H3,(H,9,11)/t4-,5-,6-,7- ,8-/m1/s1/f/h9H; OVRNDRQMDRJTHS-HEEJIFACDV |
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1 O)CO)O)O; CC(=O)N[CH]1[CH](O)O[CH](CO)[C H](O)[CH]1O; CC(=O)N[C@H]1[C@H](O)O[C@H] (CO)[C@@H](O)[C@@H]1O; O=C(NC1C(O)C(O)C( OC1O)CO)C; CC(=O)NC1C(C(C(OC1O)CO)O)O |
2-(acetylamino)-2-deoxy-beta-D-glucopyranose |
| 27654 | HSS CHEMBL412891 ZINC000029486835 |
4 | C16 H21 N9 O7 S | InChI=1S/C16H21N9O7S/c17- 8(1-7-2-19-4-20-7)15(28)2 4-33(29,30)31-3-9-11(26)1 2(27)16(32-9)25-6-23-10-1 3(18)21-5-22-14(10)25/h2, 4-6,8-9,11-12,16,26-27H,1 ,3,17H2,(H,19,20)(H,24,28 )(H2,18,21,22)/t8-,9+,11+ ,12+,16+/m0/s1; WRXPXUSZYDNAQP-LEJQEAHTSA-N |
N[C@@H](Cc1[nH]cnc1)C(=O)N[S](=O)(=O)OC[ C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)n cnc34; c1c([nH]cn1)C[C@@H](C(=O)NS(=O)(= O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c 3ncnc4N)O)O)N; c1c([nH]cn1)CC(C(=O)NS(=O )(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N; N[CH](Cc1[nH]cnc1)C(=O)N[S](=O)(=O)OC[CH ]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34; O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C( O)C3O)C(N)Cc4cncn4 |
5'-O-[(L-HISTIDYLAMINO)SULFONYL]ADENOSINE; 5'-O-[N-(L-HISTIDYL)SULFAMOYL]ADENOSINE |
| 27655 | HST DB04374 |
1 | C14 H25 N3 O2 S | InChI=1S/C14H25N3O2S/c1-3 -5-7-9-11(10-8-6-4-2)20-1 3-12(14(18)19)15-17-16-13 /h11H,3-10H2,1-2H3,(H,18, 19)(H,15,16,17); GROSWUGUHPUYIU-UHFFFAOYSA-N |
CCCCCC(CCCCC)Sc1c(nn[nH]1)C(=O)O; O=C(O) c1nnnc1SC(CCCCC)CCCCC; CCCCCC(CCCCC)Sc1[ nH]nnc1C(O)=O |
4-CARBOXY-5-(1-PENTYL)HEXYLSULFANYL-1,2,3-TRIAZOLE |
| 27656 | HSU | 0 | C5 H10 O5 | InChI=1/C5H10O5/c6-1-2-3( 7)4(8)5(9)10-2/h2-9H,1H2/ t2-,3-,4-,5-/m1/s1; HMFHBZSHGGEWLO-TXICZTDVBF |
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O; C(C1 C(C(C(O1)O)O)O)O; OC[CH]1O[CH](O)[CH](O) [CH]1O; C([C@@H]1[C@H]([C@H]([C@@H](O1)O )O)O)O; OC1C(OC(O)C1O)CO |
beta-D-ribofuranose |
| 27657 | HSV | 0 | C6 H10 N3 O | InChI=1S/C6H9N3O/c7-5(3-1 0)1-6-2-8-4-9-6/h2-5H,1,7 H2,(H,8,9)/p+1/t5-/m0/s1; VYOIELONWKIZJS-YFKPBYRVSA-O |
c1c([nH+]c[nH]1)CC(C=O)N; N[C@@H](Cc1c[n H]c[nH+]1)C=O; NC(C=O)Cc1[nH+]cnc1; c1c( [nH+]c[nH]1)C[C@@H](C=O)N; N[CH](Cc1c[nH ]c[nH+]1)C=O |
L-histidinal |
| 27658 | HSW CHEMBL195540 ZINC000253637908 |
1 | H4 N2 O3 S | InChI=1S/H4N2O3S/c1-6(4,5 )2-3/h2-3H,(H2,1,4,5); FZTCJYJKHSXPEX-UHFFFAOYSA-N |
O=S(=O)(N)NO; N[S](=O)(=O)NO; NS(=O)(=O) NO |
N-hydroxysulfamide |
| 27659 | HSX CHEMBL605020 ZINC000004096190 |
114 | C5 H11 O8 P | InChI=1S/C5H11O8P/c6-3-2( 1-12-14(9,10)11)13-5(8)4( 3)7/h2-8H,1H2,(H2,9,10,11 )/t2-,3-,4-,5+/m1/s1; KTVPXOYAKDPRHY-AIHAYLRMSA-N |
O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O; C(C1C(C(C(O1)O)O)O)OP(=O)(O)O; C([C@@H] 1[C@H]([C@H]([C@H](O1)O)O)O)OP(=O)(O)O; O=P(O)(O)OCC1OC(O)C(O)C1O; O[C@H]1O[C@H] (CO[P](O)(O)=O)[C@@H](O)[C@H]1O |
5-O-phosphono-alpha-D-ribofuranose; 5-O-phosphono-alpha-D-ribose; 5-O-phosphono-D-ribose; 5-O-phosphono-ribose |
| 27660 | HSY ZINC000003581409 |
0 | 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+/m0/s1; SRBFZHDQGSBBOR-SKNVOMKLSA-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; OC1C(O)COC(O)C1O |
alpha-L-xylopyranose; alpha-L-xylose; L-xylose; xylose |
| 27661 | HSZ | 0 | C5 H10 O5 | InChI=1/C5H10O5/c6-2-1-10 -5(9)4(8)3(2)7/h2-9H,1H2/ t2-,3+,4-,5-/m1/s1; SRBFZHDQGSBBOR-KKQCNMDGBB |
C1C(C(C(C(O1)O)O)O)O; O[C@@H]1CO[C@@H](O )[C@H](O)[C@H]1O; C1[C@H]([C@@H]([C@H]([ C@@H](O1)O)O)O)O; O[CH]1CO[CH](O)[CH](O) [CH]1O; OC1C(O)COC(O)C1O |
beta-D-xylopyranose |
| 27662 | HT CHEMBL301735 ZINC000000642589 |
0 | C25 H24 N6 O | InChI=1S/C25H24N6O/c1-30- 10-12-31(13-11-30)18-5-9- 21-23(15-18)29-25(27-21)1 7-4-8-20-22(14-17)28-24(2 6-20)16-2-6-19(32)7-3-16/ h2-9,14-15,32H,10-13H2,1H 3,(H,26,28)(H,27,29); INAAIJLSXJJHOZ-UHFFFAOYSA-N |
CN1CCN(CC1)c2ccc3c(c2)[nH]c(n3)c4ccc5c(c 4)[nH]c(n5)c6ccc(cc6)O; CN1CCN(CC1)c2ccc 3nc([nH]c3c2)c4ccc5nc([nH]c5c4)c6ccc(O)c c6; Oc1ccc(cc1)c3nc2ccc(cc2n3)c5nc4ccc(c c4n5)N6CCN(C)CC6 |
2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE; HOECHST 33258 |
| 27663 | HT0 | 0 | C10 H9 N O5 | InChI=1S/C10H9NO5/c12-6-3 -1-5(2-4-6)8-7(9(13)14)11 -10(15)16-8/h1-4,7-8,12H, (H,11,15)(H,13,14)/t7-,8- /m1/s1; KNMHHKNPRPEAIG-HTQZYQBOSA-N |
OC(=O)[CH]1NC(=O)O[CH]1c2ccc(O)cc2; OC(= O)[C@@H]1NC(=O)O[C@@H]1c2ccc(O)cc2; c1cc (ccc1C2C(NC(=O)O2)C(=O)O)O; O=C(O)C1NC(= O)OC1c1ccc(O)cc1; c1cc(ccc1[C@@H]2[C@@H] (NC(=O)O2)C(=O)O)O |
(4R,5R)-5-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidine-4-carboxylic acid |
| 27664 | HT1 CHEMBL343002 ZINC000002047214 |
19 | C27 H28 N6 O | InChI=1S/C27H28N6O/c1-3-3 4-21-8-4-18(5-9-21)26-28- 22-10-6-19(16-24(22)30-26 )27-29-23-11-7-20(17-25(2 3)31-27)33-14-12-32(2)13- 15-33/h4-11,16-17H,3,12-1 5H2,1-2H3,(H,28,30)(H,29, 31); PRDFBSVERLRRMY-UHFFFAOYSA-N |
O(c1ccc(cc1)c3nc2ccc(cc2n3)c5nc4ccc(cc4n 5)N6CCN(C)CC6)CC; CCOc1ccc(cc1)c2[nH]c3c c(ccc3n2)c4[nH]c5cc(ccc5n4)N6CCN(CC6)C; CCOc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5c c(ccc5n4)N6CCN(C)CC6 |
2'-(4-ETHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE; HOECHST 33342 |
| 27665 | HT2 ZINC000005974176 |
0 | C22 H18 N8 | InChI=1S/C22H18N8/c23-19( 24)11-1-3-12(4-2-11)21-27 -16-8-6-14(10-18(16)29-21 )22-28-15-7-5-13(20(25)26 )9-17(15)30-22/h1-10H,(H3 ,23,24)(H3,25,26)(H,27,29 )(H,28,30); YEJMAZMIHIFTFO-UHFFFAOYSA-N |
c1cc(ccc1c2[nH]c3cc(ccc3n2)c4[nH]c5cc(cc c5n4)C(=N)N)C(=N)N; [N@H]=C(N)c1ccc(cc1) c5nc4ccc(c3nc2ccc(cc2n3)C(=[N@H])N)cc4n5 ; NC(=N)c1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[n H]c5cc(ccc5n4)C(N)=N |
5-AMIDINO-2-[2-(4-AMIDINOPHENYL)-5-BENZIMIDAZOLYL]BENZIMIDAZOLE; BIS-AMIDINIUM DERIVATIVE OF HOECHST 33258 |
| 27666 | HT3 ZINC000004261945 |
0 | C7 H16 O3 | InChI=1S/C7H16O3/c1-2-3-4 -6(9)7(10)5-8/h6-10H,2-5H 2,1H3/t6-,7+/m0/s1; HXYCHJFUBNTKQR-NKWVEPMBSA-N |
CCCC[C@H](O)[C@H](O)CO; CCCC[C@@H]([C@@H ](CO)O)O; CCCC[CH](O)[CH](O)CO; OC(CCCC) C(O)CO; CCCCC(C(CO)O)O |
(2R,3S)-heptane-1,2,3-triol |
| 27667 | HT4 ZINC000039205399 |
1 | C7 H8 O S | InChI=1S/C7H8OS/c1-5-2-3- 6(8)7(9)4-5/h2-4,8-9H,1H3; GWMWXFGQYATKBA-UHFFFAOYSA-N |
Oc1ccc(cc1S)C; Cc1ccc(O)c(S)c1; Cc1ccc(c (c1)S)O |
4-methyl-2-sulfanylphenol |
| 27668 | HT5 CHEMBL4527540 |
8 | C14 H25 N O2 S | InChI=1S/C14H25NO2S/c1-2- 3-4-5-6-7-8-9-13(16)15-12 -10-11-18-14(12)17/h12H,2 -11H2,1H3,(H,15,16)/t12-/ m0/s1; PZUMIWRJDZWNPN-LBPRGKRZSA-N |
CCCCCCCCCC(=O)N[CH]1CCSC1=O; O=C(NC1C(O) =[S+]CC1)CCCCCCCCC; CCCCCCCCCC(=O)N[C@H] 1CCSC1=O; CCCCCCCCCC(=O)NC1CCSC1=O |
(4S)-4-(decanoylamino)-5-hydroxy-3,4-dihydro-2H-thiophenium |
| 27669 | HT6 CHEMBL5288127 |
15 | C18 H29 N5 O S | InChI=1S/C18H29N5OS/c1-2- 3-4-5-6-25-11-14-9-23(10- 15(14)24)8-13-7-20-17-16( 13)21-12-22-18(17)19/h7,1 2,14-15,20,24H,2-6,8-11H2 ,1H3,(H2,19,21,22)/t14-,1 5+/m1/s1; HXJWTLYUDABXFG-CABCVRRESA-N |
OC1C(CSCCCCCC)CN(C1)Cc2cnc3c2ncnc3N; CCC CCCSC[CH]1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc2 3; CCCCCCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3 c2ncnc3N; CCCCCCSCC1CN(CC1O)Cc2c[nH]c3c2 ncnc3N; CCCCCCSC[C@H]1CN(C[C@@H]1O)Cc2c[ nH]c3c(N)ncnc23 |
(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(hexylsulfanyl)methyl]pyrrolidin-3-ol; Hexylthio-DADMe-Immucillin-A |
| 27670 | HT7 CHEMBL550644 ZINC000004240327 |
1 | C12 H14 N2 O2 | InChI=1S/C12H14N2O2/c13-9 (6-12(15)16)5-8-7-14-11-4 -2-1-3-10(8)11/h1-4,7,9,1 4H,5-6,13H2,(H,15,16)/t9- /m0/s1; DUVVFMLAHWNDJD-VIFPVBQESA-N |
c1ccc2c(c1)c(c[nH]2)CC(CC(=O)O)N; N[C@H] (CC(O)=O)Cc1c[nH]c2ccccc12; N[CH](CC(O)= O)Cc1c[nH]c2ccccc12; O=C(O)CC(N)Cc2c1ccc cc1nc2; c1ccc2c(c1)c(c[nH]2)C[C@@H](CC(= O)O)N |
(3S)-3-AMINO-4-(1H-INDOL-3-YL)BUTANOIC ACID; BETA-HOMOTRYPTOPHAN |
| 27671 | HT8 CHEMBL4514774 |
2 | C18 H18 N2 O6 | InChI=1S/C18H18N2O6/c21-8 -12-13(22)14(23)15(24)18( 26-12)17(25)19-16(20-18)1 1-6-5-9-3-1-2-4-10(9)7-11 /h1-7,12-15,21-24H,8H2,(H ,19,20,25)/t12-,13-,14+,1 5-,18+/m1/s1; QSYAFZZRALZDHF-NSIVTLKISA-N |
c1ccc2cc(ccc2c1)C3=NC4(C(C(C(C(O4)CO)O)O )O)C(=O)N3; c1ccc2cc(ccc2c1)C3=N[C@]4([C @@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O )N3; OC[CH]1O[C]2(N=C(NC2=O)c3ccc4ccccc4 c3)[CH](O)[CH](O)[CH]1O; OC[C@H]1O[C@@]2 (N=C(NC2=O)c3ccc4ccccc4c3)[C@H](O)[C@@H] (O)[C@@H]1O |
(5~{S},7~{R},8~{S},9~{S},10~{R})-7-(hydroxymethyl)-2-naphthalen-2-yl-8,9,10-tris(oxidanyl)-6-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one |
| 27672 | HT9 | 7 | C36 H38 N4 O8 | InChI=1S/C36H38N4O8/c1-17 -21(5-9-33(41)42)29-14-27 -19(3)22(6-10-34(43)44)30 (39-27)15-28-20(4)24(8-12 -36(47)48)32(40-28)16-31- 23(7-11-35(45)46)18(2)26( 38-31)13-25(17)37-29/h13- 16,38,40H,5-12H2,1-4H3,(H ,41,42)(H,43,44)(H,45,46) (H,47,48)/b25-13-,26-13-, 27-14-,28-15-,29-14-,30-1 5-,31-16-,32-16-; XNBNKCLBGTWWSD-UJJXFSCMSA-N |
Cc1c(CCC(O)=O)c2[nH]c1cc3nc(cc4nc(cc5[nH ]c(c2)c(CCC(O)=O)c5C)c(CCC(O)=O)c4C)c(CC C(O)=O)c3C; Cc1c2cc3nc(cc4nc(cc5c(c(c([n H]5)cc(c1CCC(=O)O)[nH]2)CCC(=O)O)C)C(=C4 C)CCC(=O)O)C(=C3C)CCC(=O)O; Cc1c2cc3nc(c c4n/c(c\c5c(c(c([nH]5)/cc(/c1CCC(=O)O)\[ nH]2)CCC(=O)O)C)/C(=C4C)CCC(=O)O)C(=C3C) CCC(=O)O |
coproporphyrin III |
| 27673 | HTA CHEMBL45483 DB07926 |
1 | C19 H29 N3 O5 | InChI=1S/C19H29N3O5/c1-12 (2)9-14(11-17(23)22-26)18 (24)21-16(19(25)20-3)10-1 3-5-7-15(27-4)8-6-13/h5-8 ,12,14,16,26H,9-11H2,1-4H 3,(H,20,25)(H,21,24)(H,22 ,23)/t14-,16+/m1/s1; QYZPDCGWIJYZMN-ZBFHGGJFSA-N |
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccc (cc1)OC)C(=O)NC; O=C(NO)CC(C(=O)NC(C(=O) NC)Cc1ccc(OC)cc1)CC(C)C; CC(C)CC(CC(=O)N O)C(=O)NC(Cc1ccc(cc1)OC)C(=O)NC; CNC(=O) [CH](Cc1ccc(OC)cc1)NC(=O)[CH](CC(C)C)CC( =O)NO; CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O) [C@H](CC(C)C)CC(=O)NO |
N-[3-(N'-HYDROXYCARBOXAMIDO)-2-(2-METHYLPROPYL)-PROPANOYL]-O-TYROSINE-N-METHYLAMIDE |
| 27674 | HTB CHEMBL3752467 ZINC000263620703 |
1 | C29 H35 N3 O | InChI=1S/C29H35N3O/c1(2-1 0-18-30-21-23-20-22-12-4- 9-17-28(22)33-23)3-11-19- 31-29-24-13-5-7-15-26(24) 32-27-16-8-6-14-25(27)29/ h4-5,7,9,12-13,15,17,20,3 0H,1-3,6,8,10-11,14,16,18 -19,21H2,(H,31,32); LJASCSHXLYLOCF-UHFFFAOYSA-N |
n2c1c(cccc1)c(c3c2CCCC3)NCCCCCCCNCc5oc4c cccc4c5; c1ccc2c(c1)cc(o2)CNCCCCCCCNc3c4 ccccc4nc5c3CCCC5; C(CCCNCc1oc2ccccc2c1)C CCNc3c4CCCCc4nc5ccccc35 |
N-(1-benzofuran-2-ylmethyl)-N'-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine |
| 27675 | HTC CHEMBL1222313 DB07927 ZINC000003881294 |
2 | C12 H9 N O7 S2 | InChI=1S/C12H9NO7S2/c14-8 -5-6(11(15)16)1-2-7(8)13- 22(19,20)9-3-4-21-10(9)12 (17)18/h1-5,13-14H,(H,15, 16)(H,17,18); RDPXXOOKKRIKFN-UHFFFAOYSA-N |
OC(=O)c1sccc1[S](=O)(=O)Nc2ccc(cc2O)C(O) =O; O=C(O)c1sccc1S(=O)(=O)Nc2ccc(C(=O)O) cc2O; c1cc(c(cc1C(=O)O)O)NS(=O)(=O)c2ccs c2C(=O)O |
3-{[(4-CARBOXY-2-HYDROXYANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC ACID |
| 27676 | HTD ZINC000103545320 |
1 | C12 H18 N4 O7 P2 S | InChI=1S/C12H18N4O7P2S/c1 -7-10(3-4-22-25(20,21)23- 24(17,18)19)26-12-15-11-9 (6-16(7)12)5-13-8(2)14-11 /h5,12H,3-4,6H2,1-2H3,(H, 20,21)(H,13,14,15)(H2,17, 18,19)/t12-/m1/s1; YMICAUCZSWITQD-GFCCVEGCSA-N |
Cc1ncc2CN3[CH](Nc2n1)SC(=C3C)CCO[P](O)(= O)O[P](O)(O)=O; Cc1ncc2CN3[C@@H](Nc2n1)S C(=C3C)CCO[P](O)(=O)O[P](O)(O)=O; Cc1ncc 2c(n1)N[C@@H]3[N@@](C2)C(=C(S3)CCO[P@](= O)(O)OP(=O)(O)O)C; Cc1ncc2c(n1)NC3N(C2)C (=C(S3)CCOP(=O)(O)OP(=O)(O)O)C; O=P(O)(O )OP(=O)(O)OCCC=2SC3Nc1nc(ncc1CN3C=2C)C |
2-[(9aR)-2,7-dimethyl-9a,10-dihydro-5H-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-8-yl]ethyl trihydrogen diphosphate |
| 27677 | HTE CHEMBL4514550 |
1 | C14 H16 N2 O6 | InChI=1S/C14H16N2O6/c17-6 -8-9(18)10(19)11(20)14(22 -8)13(21)15-12(16-14)7-4- 2-1-3-5-7/h1-5,8-11,17-20 H,6H2,(H,15,16,21)/t8-,9- ,10+,11-,14+/m1/s1; BCSCGCOVRJYILO-QEGBUVANSA-N |
c1ccc(cc1)C2=NC3(C(C(C(C(O3)CO)O)O)O)C(= O)N2; OC[C@H]1O[C@@]2(N=C(NC2=O)c3ccccc3 )[C@H](O)[C@@H](O)[C@@H]1O; c1ccc(cc1)C2 =N[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO) O)O)O)C(=O)N2; OC[CH]1O[C]2(N=C(NC2=O)c3 ccccc3)[CH](O)[CH](O)[CH]1O |
(5~{S},7~{R},8~{S},9~{S},10~{R})-7-(hydroxymethyl)-8,9,10-tris(oxidanyl)-2-phenyl-6-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one |
| 27678 | HTF CHEMBL259352 DB07928 ZINC000043617550 |
2 | C12 H21 N O3 | InChI=1S/C12H21NO3/c1-2-3 -4-5-6-7-11(14)13-10-8-9- 16-12(10)15/h10H,2-9H2,1H 3,(H,13,14)/t10-/m0/s1; JKEJEOJPJVRHMQ-JTQLQIEISA-N |
CCCCCCCC(=O)N[C@H]1CCOC1=O; O=C1OCCC1NC( =O)CCCCCCC; CCCCCCCC(=O)NC1CCOC1=O; CCCC CCCC(=O)N[CH]1CCOC1=O |
N-(2-OXOTETRAHYDROFURAN-3-YL)OCTANAMIDE; N-OCTANOYL-L-HOMOSERINE LACTONE |
| 27679 | HTG DB04450 ZINC000016052385 |
0 | C13 H26 O5 S | InChI=1S/C13H26O5S/c1-2-3 -4-5-6-7-19-13-12(17)11(1 6)10(15)9(8-14)18-13/h9-1 7H,2-8H2,1H3/t9-,10-,11+, 12-,13+/m1/s1; HPEGNLMTTNTJSP-LBELIVKGSA-N |
CCCCCCCS[CH]1O[CH](CO)[CH](O)[CH](O)[CH] 1O; CCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C @H](O)[C@H]1O; S(CCCCCCC)C1OC(C(O)C(O)C1 O)CO; CCCCCCCSC1C(C(C(C(O1)CO)O)O)O; CCC CCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1) CO)O)O)O |
heptyl 1-thio-beta-D-glucopyranoside; HEPTYL 1-THIOHEXOPYRANOSIDE; heptyl 1-thio-beta-D-glucoside; heptyl 1-thio-D-glucoside; heptyl 1-thio-glucoside |
| 27680 | HTH ZINC000004261947 |
0 | C7 H16 O3 | InChI=1S/C7H16O3/c1-2-3-4 -6(9)7(10)5-8/h6-10H,2-5H 2,1H3/t6-,7+/m1/s1; HXYCHJFUBNTKQR-RQJHMYQMSA-N |
CCCC[C@H]([C@H](CO)O)O; CCCC[C@@H](O)[C@ @H](O)CO; CCCC[CH](O)[CH](O)CO; CCCCC(C( CO)O)O |
(2S,3R)-heptane-1,2,3-triol; heptane-1,2,3-triol |
| 27681 | HTI DB03502 ZINC000058632347 |
0 | C7 H14 N2 O5 S | InChI=1S/C7H14N2O5S/c8-3( 6(11)12)1-5(10)15-2-4(9)7 (13)14/h3-5,10H,1-2,8-9H2 ,(H,11,12)(H,13,14)/t3-,4 -,5+/m0/s1; ZGWOKDWPXPPFGS-VAYJURFESA-N |
C([C@@H](C(=O)O)N)[C@H](O)SC[C@@H](C(=O) O)N; N[CH](CS[CH](O)C[CH](N)C(O)=O)C(O)= O; N[C@@H](CS[C@@H](O)C[C@H](N)C(O)=O)C( O)=O; C(C(C(=O)O)N)C(O)SCC(C(=O)O)N; O=C (O)C(N)CSC(O)CC(C(=O)O)N |
(4S)-4-{[(2S)-2-AMINO-3-OXOPROPYL]SULFANYL}-L-HOMOSERINE |
| 27682 | HTJ CHEMBL1233436 ZINC000003888894 |
2 | C19 H14 N4 O2 | InChI=1S/C19H14N4O2/c24-1 9(25)15-10-17(14-4-2-1-3- 5-14)22-18-16(15)11-21-23 (18)12-13-6-8-20-9-7-13/h 1-11H,12H2,(H,24,25); KCTGBSZXRNRGOD-UHFFFAOYSA-N |
c1ccc(cc1)c2cc(c3cnn(c3n2)Cc4ccncc4)C(=O )O; OC(=O)c1cc(nc2n(Cc3ccncc3)ncc12)c4cc ccc4; O=C(O)c1cc(nc2c1cnn2Cc3ccncc3)c4cc ccc4 |
6-phenyl-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid |
| 27683 | HTK ZINC000103545339 |
2 | C14 H16 O4 | InChI=1S/C14H16O4/c1-10(1 5)7-12(16)8-13(17)9-14(18 )11-5-3-2-4-6-11/h2-6,10, 15H,7-9H2,1H3/t10-/m0/s1; XVSDLQKOWGRQBE-JTQLQIEISA-N |
C[C@@H](CC(=O)CC(=O)CC(=O)c1ccccc1)O; CC (CC(=O)CC(=O)CC(=O)c1ccccc1)O; C[C@H](O) CC(=O)CC(=O)CC(=O)c1ccccc1; C[CH](O)CC(= O)CC(=O)CC(=O)c1ccccc1; O=C(c1ccccc1)CC( =O)CC(=O)CC(O)C |
(7S)-7-hydroxy-1-phenyloctane-1,3,5-trione |
| 27684 | HTL DB02410 ZINC000013546639 |
33 | C14 H21 N4 O8 P2 S | InChI=1S/C14H20N4O8P2S/c1 -8-12(4-5-25-28(23,24)26- 27(20,21)22)29-14(9(2)19) 18(8)7-11-6-16-10(3)17-13 (11)15/h6H,4-5,7H2,1-3H3, (H4-,15,16,17,20,21,22,23 ,24)/p+1; GYRGKLZCJRVYRV-UHFFFAOYSA-O |
O=C(c1sc(c([n+]1Cc2cnc(nc2N)C)C)CCOP(=O) (O)OP(=O)(O)O)C; Cc1c(sc([n+]1Cc2cnc(nc2 N)C)C(=O)C)CCO[P@@](=O)(O)OP(=O)(O)O; CC (=O)c1sc(CCO[P@](O)(=O)O[P](O)(O)=O)c(C) [n+]1Cc2cnc(C)nc2N; CC(=O)c1sc(CCO[P](O) (=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N; Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(=O)C)CCOP( =O)(O)OP(=O)(O)O |
2-ACETYL-THIAMINE DIPHOSPHATE; 2-ACETYL-3-[(4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL]-4-METHYL-5-(4,6,6-TRIHYDROXY-3,5-DIOXA-4,6-DIPHOSPHAHEX-1-YL)THIAZO LIUM INNER SALT P,P'-DIOXIDE |
| 27685 | HTM CHEMBL1233438 ZINC000058632122 |
1 | C11 H17 N O7 | InChI=1S/C11H17NO7/c1-6(1 4)12-9-7(15)5-8(10(16)17) 19-11(9)18-4-2-3-13/h5,7, 9,11,13,15H,2-4H2,1H3,(H, 12,14)(H,16,17)/t7-,9+,11 +/m0/s1; MLEYNFMNPJIWGP-JVUFJMBOSA-N |
CC(=O)N[CH]1[CH](O)C=C(O[CH]1OCCCO)C(O)= O; O=C(C1=CC(C(C(O1)OCCCO)NC(C)=O)O)O; C C(=O)NC1C(C=C(OC1OCCCO)C(=O)O)O; CC(=O)N [C@@H]1[C@@H](O)C=C(O[C@H]1OCCCO)C(O)=O; CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1OCCCO)C( =O)O)O |
3-hydroxypropyl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enopyranosiduronic acid; 6-(3-HYDROXYPROPOXY)-5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY-4H-PYRAN-2-CARBOXYLIC ACID; 3-HYDROXYPROPYL ETHER MIMETIC; 3-hydroxypropyl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enosiduronic acid; 3-hydroxypropyl 2-acetamido-2,4-dideoxy-L-threo-hex-4-enosiduronic acid; 3-hydroxypropyl 2-acetamido-2,4-dideoxy-threo-hex-4-enosiduronic acid |
| 27686 | HTN | 0 | C5 H10 N2 O4 | InChI=1S/C5H10N2O4/c1-7-4 (9)3(8)2(6)5(10)11/h2-3,8 H,6H2,1H3,(H,7,9)(H,10,11 )/t2-,3-/m1/s1; GZWUZRUMLUBXRQ-PWNYCUMCSA-N |
CNC(=O)C(C(C(=O)O)N)O; CNC(=O)[C@@H]([C@ H](C(=O)O)N)O; CNC(=O)[C@H](O)[C@@H](N)C (O)=O; O=C(NC)C(O)C(C(=O)O)N; CNC(=O)[CH ](O)[CH](N)C(O)=O |
(3R)-3-hydroxy-N-methyl-D-asparagine |
| 27687 | HTO DB04079 ZINC000002043148 |
0 | C7 H16 O3 | InChI=1S/C7H16O3/c1-2-3-4 -6(9)7(10)5-8/h6-10H,2-5H 2,1H3/t6-,7-/m1/s1; HXYCHJFUBNTKQR-RNFRBKRXSA-N |
CCCC[C@H]([C@@H](CO)O)O; CCCC[C@@H](O)[C @H](O)CO; CCCC[CH](O)[CH](O)CO; OC(CCCC) C(O)CO; CCCCC(C(CO)O)O |
HEPTANE-1,2,3-TRIOL |
| 27688 | HTP ZINC000033821361 |
1 | C7 H12 N3 O4 | InChI=1S/C7H11N3O4/c11-2- 4-6(13)7(14)5(12)3-1-8-9- 10(3)4/h1,4-7,11-14H,2H2/ p+1/t4-,5+,6-,7-/m1/s1; QTNWFPNNMUCBLD-XZBKPIIZSA-O |
c1c2[n+]([nH]n1)C(C(C(C2O)O)O)CO; OC2c1c nn[n+]1C(C(O)C2O)CO; OC[CH]1[CH](O)[CH]( O)[CH](O)c2cn[nH][n+]12; OC[C@@H]1[C@@H] (O)[C@H](O)[C@@H](O)c2cn[nH][n+]12; c1c2 [n+]([nH]n1)[C@@H]([C@H]([C@@H]([C@H]2O) O)O)CO |
4,5,6-TRIHYDROXY-7-HYDROXYMETHYL-4,5,6,7-TETRAHYDRO-1H-[1,2,3]TRIAZOLO[1,5-A]PYRIDIN-8-YLIUM |
| 27689 | HTQ ZINC000101317194 |
15 | C16 H21 N O3 | InChI=1S/C16H21NO3/c1-17- 12-7-8-13(17)10-14(9-12)2 0-16(19)15(18)11-5-3-2-4- 6-11/h2-6,12-15,18H,7-10H 2,1H3/t12-,13+,14-,15-/m1 /s1; ZTVIKZXZYLEVOL-LXTVHRRPSA-N |
CN1C2CCC1CC(C2)OC(=O)C(c3ccccc3)O; CN1[C @H]2CC[C@@H]1CC(C2)OC(=O)[C@@H](c3ccccc3 )O; CN1[CH]2CC[CH]1CC(C2)OC(=O)[CH](O)c3 ccccc3; CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)[C @H](O)c3ccccc3; O=C(OC2CC1N(C)C(CC1)C2)C (O)c3ccccc3 |
HOMOTROPINE; HYDROXY-PHENYL-ACETIC ACID 8-METHYL-8-AZA-BICYCLO[3.2.1]OCT-3-YL ESTER |
| 27690 | HTR DB04159 ZINC000008381928 |
0 | C11 H12 N2 O3 | InChI=1S/C11H12N2O3/c12-9 (11(15)16)10(14)7-5-13-8- 4-2-1-3-6(7)8/h1-5,9-10,1 3-14H,12H2,(H,15,16)/t9-, 10-/m0/s1; ITFHGBKXKUVKBW-UWVGGRQHSA-N |
N[CH]([CH](O)c1c[nH]c2ccccc12)C(O)=O; O= C(O)C(N)C(O)c2c1ccccc1nc2; c1ccc2c(c1)c( c[nH]2)C(C(C(=O)O)N)O; N[C@@H]([C@@H](O) c1c[nH]c2ccccc12)C(O)=O; c1ccc2c(c1)c(c[ nH]2)[C@@H]([C@@H](C(=O)O)N)O |
BETA-HYDROXYTRYPTOPHANE |
| 27691 | HTS CHEMBL1233444 ZINC000019597470 |
2 | C6 H6 O S | InChI=1S/C6H6OS/c7-5-3-1- 2-4-6(5)8/h1-4,7-8H; VMKYTRPNOVFCGZ-UHFFFAOYSA-N |
c1c(c(ccc1)S)O; c1ccc(c(c1)O)S; Oc1ccccc 1S |
2-MERCAPTOPHENOL; 2-HYDROXYTHIOPHENOL |
| 27692 | HTT ZINC000095921198 |
1 | C20 H22 Cl N7 O S | InChI=1S/C20H22ClN7OS/c1- 2-13-17(21)16-18(24-13)25 -20(26-19(16)27-7-5-11(22 )10-27)30-12-8-15-14(23-9 -12)4-3-6-28(15)29/h3,6,8 -9,11,29H,2,4-5,7,10,22H2 ,1H3,(H,24,25,26)/t11-/m1 /s1; GAOGTYTXXMCXHI-LLVKDONJSA-N |
CCc1c(c2c([nH]1)nc(nc2N3CC[C@H](C3)N)Sc4 cc5c(nc4)CC=CN5O)Cl; Clc3c(nc2nc(nc(N1CC C(N)C1)c23)Sc4cc5c(nc4)CC=CN5O)CC; CCc1[ nH]c2nc(Sc3cnc4CC=CN(O)c4c3)nc(N5CC[C@@H ](N)C5)c2c1Cl; CCc1[nH]c2nc(Sc3cnc4CC=CN (O)c4c3)nc(N5CC[CH](N)C5)c2c1Cl; CCc1c(c 2c([nH]1)nc(nc2N3CCC(C3)N)Sc4cc5c(nc4)CC =CN5O)Cl |
7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1,5-naphthyridin-1(4H)-ol |
| 27693 | HTU ZINC000019735431 |
1 | C6 H6 O S | InChI=1S/C6H6OS/c7-5-1-3- 6(8)4-2-5/h1-4,7-8H; BXAVKNRWVKUTLY-UHFFFAOYSA-N |
c1cc(ccc1O)S; Oc1ccc(S)cc1 | 4-sulfanylphenol |
| 27694 | HTV CHEMBL4249790 |
2 | C25 H24 Cl N O9 | InChI=1S/C25H24ClNO9/c26- 16-9-17-14(8-13(16)11-2-4 -12(5-3-11)25(34)6-1-7-25 )15(10-27-17)23(33)36-24- 20(30)18(28)19(29)21(35-2 4)22(31)32/h2-5,8-10,18-2 1,24,27-30,34H,1,6-7H2,(H ,31,32)/t18-,19-,20+,21-, 24-/m0/s1; LTLTUJCGZGVBTO-DCIKREJASA-N |
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O) C(O)=O)OC(=O)c2c[nH]c3cc(Cl)c(cc23)c4ccc (cc4)C5(O)CCC5; c4c(ccc(c1cc2c(cc1Cl)ncc 2C(=O)OC3C(C(O)C(C(O3)C(O)=O)O)O)c4)C5(C CC5)O; c1cc(ccc1c2cc3c(cc2Cl)[nH]cc3C(=O )OC4C(C(C(C(O4)C(=O)O)O)O)O)C5(CCC5)O; c 1cc(ccc1c2cc3c(cc2Cl)[nH]cc3C(=O)O[C@H]4 [C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O) O)C5(CCC5)O; O[CH]1[CH](O)[CH](O[CH]([CH ]1O)C(O)=O)OC(=O)c2c[nH]c3cc(Cl)c(cc23)c 4ccc(cc4)C5(O)CCC5 |
1-O-{6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid |
| 27695 | HTW CHEMBL4441560 |
1 | C18 H18 N2 O6 | InChI=1S/C18H18N2O6/c21-8 -12-13(22)14(23)15(24)18( 26-12)17(25)19-16(20-18)1 1-7-3-5-9-4-1-2-6-10(9)11 /h1-7,12-15,21-24H,8H2,(H ,19,20,25)/t12-,13-,14+,1 5-,18+/m1/s1; VIYRJCLPOZQRSZ-NSIVTLKISA-N |
c1ccc2c(c1)cccc2C3=NC4(C(C(C(C(O4)CO)O)O )O)C(=O)N3; c1ccc2c(c1)cccc2C3=N[C@]4([C @@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O )N3; OC[CH]1O[C]2(N=C(NC2=O)c3cccc4ccccc 34)[CH](O)[CH](O)[CH]1O; OC[C@H]1O[C@@]2 (N=C(NC2=O)c3cccc4ccccc34)[C@H](O)[C@@H] (O)[C@@H]1O |
(5~{S},7~{R},8~{S},9~{S},10~{R})-7-(hydroxymethyl)-2-naphthalen-1-yl-8,9,10-tris(oxidanyl)-6-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one |
| 27696 | HTX CHEMBL18893 ZINC000001531087 |
1 | C7 H14 O | InChI=1S/C7H14O/c1-3-4-5- 6-7(2)8/h3-6H2,1-2H3; CATSNJVOTSVZJV-UHFFFAOYSA-N |
CCCCCC(C)=O; CCCCCC(=O)C | heptan-2-one; 2-heptanone |
| 27697 | HTY | 0 | C9 H11 N O4 | InChI=1S/C9H11NO4/c10-7(9 (13)14)8(12)5-1-3-6(11)4- 2-5/h1-4,7-8,11-12H,10H2, (H,13,14)/t7-,8-/m1/s1; RKCRKDKQUDBXAU-HTQZYQBOSA-N |
O=C(O)C(N)C(O)c1ccc(O)cc1; N[C@H]([C@H]( O)c1ccc(O)cc1)C(O)=O; c1cc(ccc1[C@H]([C@ H](C(=O)O)N)O)O; c1cc(ccc1C(C(C(=O)O)N)O )O; N[CH]([CH](O)c1ccc(O)cc1)C(O)=O |
(betaR)-beta-hydroxy-D-tyrosine |
| 27698 | HTZ | 2 | C36 H40 Cl2 N6 O2 | InChI=1S/C36H40Cl2N6O2/c1 -41(2)15-7-16-42(3)29-14- 17-43(21-29)36(46)34-32(3 0-13-12-28(38)19-31(30)40 -34)35-33(24-8-5-4-6-9-24 )39-23-44(35)20-25-10-11- 27(37)18-26(25)22-45/h4-6 ,8-13,18-19,23,29,40,45H, 7,14-17,20-22H2,1-3H3/t29 -/m0/s1; VRHBMXYDRLEJAA-LJAQVGFWSA-N |
CN(C)CCCN(C)[C@H]1CCN(C1)C(=O)c2[nH]c3cc (Cl)ccc3c2c4n(Cc5ccc(Cl)cc5CO)cnc4c6cccc c6; CN(C)CCCN(C)[C@H]1CCN(C1)C(=O)c2c(c3 ccc(cc3[nH]2)Cl)c4c(ncn4Cc5ccc(cc5CO)Cl) c6ccccc6; CN(C)CCCN(C)C1CCN(C1)C(=O)c2c( c3ccc(cc3[nH]2)Cl)c4c(ncn4Cc5ccc(cc5CO)C l)c6ccccc6; CN(C)CCCN(C)[CH]1CCN(C1)C(=O )c2[nH]c3cc(Cl)ccc3c2c4n(Cc5ccc(Cl)cc5CO )cnc4c6ccccc6 |
[6-chloranyl-3-[3-[[4-chloranyl-2-(hydroxymethyl)phenyl]methyl]-5-phenyl-imidazol-4-yl]-1~{H}-indol-2-yl]-[(3~{S})-3-[3-(dimethylamino)propyl-methyl-amino]pyrrolidin-1-yl]methanone |
| 27699 | HU0 CHEMBL3972619 |
2 | C14 H12 Br N3 O | InChI=1S/C14H12BrN3O/c15- 10-5-13(12-8-17-18-14(12) 6-10)16-7-9-1-3-11(19)4-2 -9/h1-6,8,16,19H,7H2,(H,1 7,18); YLKYPFSLPHIKQR-UHFFFAOYSA-N |
c1cc(ccc1CNc2cc(cc3c2cn[nH]3)Br)O; Oc1cc c(CNc2cc(Br)cc3[nH]ncc23)cc1 |
4-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]phenol |
| 27700 | HU1 ZINC000014949578 |
1 | C29 H46 N4 O6 | InChI=1S/C29H46N4O6/c1-28 (2,3)39-27(38)32-21(17-12 -7-6-8-13-17)26(37)33-15- 18-20(29(18,4)5)22(33)25( 36)31-19(23(34)24(30)35)1 4-16-10-9-11-16/h16-22H,6 -15H2,1-5H3,(H2,30,35)(H, 31,36)(H,32,38)/t18-,19-, 20-,21-,22-/m0/s1; LFKITAOQQDIAJF-YFNVTMOMSA-N |
CC(C)(C)OC(=O)N[C@@H](C1CCCCC1)C(=O)N2C[ C@H]3[C@@H]([C@H]2C(=O)N[C@@H](CC4CCC4)C (=O)C(N)=O)C3(C)C; CC(C)(C)OC(=O)N[CH](C 1CCCCC1)C(=O)N2C[CH]3[CH]([CH]2C(=O)N[CH ](CC4CCC4)C(=O)C(N)=O)C3(C)C; CC1(C2C1C( N(C2)C(=O)C(C3CCCCC3)NC(=O)OC(C)(C)C)C(= O)NC(CC4CCC4)C(=O)C(=O)N)C; CC1([C@@H]2[ C@H]1[C@H](N(C2)C(=O)[C@H](C3CCCCC3)NC(= O)OC(C)(C)C)C(=O)N[C@@H](CC4CCC4)C(=O)C( =O)N)C; O=C(N3C(C(=O)NC(C(=O)C(=O)N)CC1C CC1)C2C(C)(C2C3)C)C(NC(=O)OC(C)(C)C)C4CC CCC4 |
TERT-BUTYL {(1S)-2-[(1R,2S,5S)-2-({[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-6,6-DIMETHYL-3-AZABICYCLO[3.1.0]HEX-3-YL]-1-CYCLOHEXYL-2-OXOETHYL}CARBAMATE; Ketoamide Inhibitor SCH491762, bound form |
| 27701 | HU2 ZINC000014965733 |
1 | C34 H52 N4 O7 | InChI=1S/C34H52N4O7/c1-8- 14-26(30(40)33(43)35-20-2 8(39)38-29(34(44)45)24-16 -10-9-11-17-24)36-32(42)2 7(19-22(4)5)37-31(41)25(2 3(6)7)18-13-12-15-21(2)3/ h9-13,16-17,21-23,25-27,2 9H,8,14-15,18-20H2,1-7H3, (H,35,43)(H,36,42)(H,37,4 1)(H,38,39)(H,44,45)/b13- 12+/t25-,26-,27-,29-/m0/s 1; KWTWSYDWITXSOY-IMAVGDMBSA-N |
CCC[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC= CCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[CH](C(O )=O)c1ccccc1; CCCC(C(=O)C(=O)NCC(=O)NC(c 1ccccc1)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC =CCC(C)C)C(C)C; CCC[C@@H](C(=O)C(=O)NCC( =O)N[C@@H](c1ccccc1)C(=O)O)NC(=O)[C@H](C C(C)C)NC(=O)[C@@H](C/C=C/CC(C)C)C(C)C; C CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]( C\C=C\CC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@ H](C(O)=O)c1ccccc1; O=C(NC(C(=O)NC(C(=O) C(=O)NCC(=O)NC(C(=O)O)c1ccccc1)CCC)CC(C) C)C(C/C=C/CC(C)C)C(C)C |
(2S)-({N-[(3S)-3-({N-[(2S,4E)-2-ISOPROPYL-7-METHYLOCT-4-ENOYL]-L-LEUCYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETI C ACID; Ketoamide Inhibitor CVS4819, bound form |
| 27702 | HU3 CHEMBL5220396 |
2 | C14 H18 Br N3 O | InChI=1S/C14H18BrN3O/c15- 10-5-12(11-8-17-18-13(11) 6-10)16-7-9-3-1-2-4-14(9) 19/h5-6,8-9,14,16,19H,1-4 ,7H2,(H,17,18)/t9-,14+/m1 /s1; KBSUKSFOQICUON-OTYXRUKQSA-N |
c1c(cc(c2c1[nH]nc2)NC[C@H]3CCCC[C@@H]3O) Br; c1c(cc(c2c1[nH]nc2)NCC3CCCCC3O)Br; O [C@H]1CCCC[C@@H]1CNc2cc(Br)cc3[nH]ncc23; O[CH]1CCCC[CH]1CNc2cc(Br)cc3[nH]ncc23 |
(1~{S},2~{R})-2-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol |
| 27703 | HU4 ZINC000014965746 |
1 | C29 H46 N4 O7 | InChI=1S/C29H46N4O7/c1-28 (2,3)40-27(38)32-21(17-12 -7-6-8-13-17)26(37)33-15- 19-20(29(4,5)39-19)22(33) 25(36)31-18(23(34)24(30)3 5)14-16-10-9-11-16/h16-22 H,6-15H2,1-5H3,(H2,30,35) (H,31,36)(H,32,38)/t18-,1 9-,20-,21-,22-/m0/s1; WRVVRHORVNXEJF-YFNVTMOMSA-N |
O=C(N3C(C(=O)NC(C(=O)C(=O)N)CC1CCC1)C2C( OC2C3)(C)C)C(NC(=O)OC(C)(C)C)C4CCCCC4; C C1(C2C(O1)CN(C2C(=O)NC(CC3CCC3)C(=O)C(=O )N)C(=O)C(C4CCCCC4)NC(=O)OC(C)(C)C)C; CC 1([C@H]2[C@@H](O1)CN([C@@H]2C(=O)N[C@@H] (CC3CCC3)C(=O)C(=O)N)C(=O)[C@H](C4CCCCC4 )NC(=O)OC(C)(C)C)C; CC(C)(C)OC(=O)N[CH]( C1CCCCC1)C(=O)N2C[CH]3OC(C)(C)[CH]3[CH]2 C(=O)N[CH](CC4CCC4)C(=O)C(N)=O; CC(C)(C) OC(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@@H]3OC (C)(C)[C@@H]3[C@H]2C(=O)N[C@@H](CC4CCC4) C(=O)C(N)=O |
TERT-BUTYL {(1S)-2-[(1R,2S,5R)-2-({[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-7,7-DIMETHYL-6-OXA-3-AZABICYCLO[3.2.0]HEPT-3-YL]-1-CYCLOHEXYL-2-OXOETHYL}CARBAMATE; Ketoamide Inhibitor SCH571696, bound form |
| 27704 | HU5 ZINC000014210455 |
0 | C27 H45 N5 O5 | InChI=1S/C27H45N5O5/c1-25 (2,3)20(30-24(37)31-26(4, 5)6)23(36)32-13-15-17(27( 15,7)8)18(32)22(35)29-16( 19(33)21(28)34)12-14-10-9 -11-14/h14-18,20H,9-13H2, 1-8H3,(H2,28,34)(H,29,35) (H2,30,31,37)/t15-,16-,17 -,18-,20+/m0/s1; LHHCSNFAOIFYRV-ZYNAIFEFSA-N |
O=C(N3C(C(=O)NC(C(=O)C(=O)N)CC1CCC1)C2C( C)(C2C3)C)C(NC(=O)NC(C)(C)C)C(C)(C)C; CC 1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C )(C)C)NC(=O)NC(C)(C)C)C(=O)N[C@@H](CC3CC C3)C(=O)C(=O)N)C; CC(C)(C)NC(=O)N[C@H](C (=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C C3CCC3)C(=O)C(N)=O)C2(C)C)C(C)(C)C; CC1( C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C )C)C(=O)NC(CC3CCC3)C(=O)C(=O)N)C; CC(C)( C)NC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH]1C(= O)N[CH](CC3CCC3)C(=O)C(N)=O)C2(C)C)C(C)( C)C |
(1R,2S,5S)-N-[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL]-3-[(2S)-2-{[(TERT-BUTYLAMINO)CARBONYL]AMINO}-3,3-DIMET HYLBUTANOYL]-6,6-DIMETHYL-3-AZABICYCLO[3.1.0]HEXANE-2-CARBOXAMIDE; Boceprevir |
| 27705 | HU6 CHEMBL5219865 |
2 | C14 H18 Br N3 O | InChI=1S/C14H18BrN3O/c15- 10-5-12(11-8-17-18-13(11) 6-10)16-7-9-3-1-2-4-14(9) 19/h5-6,8-9,14,16,19H,1-4 ,7H2,(H,17,18)/t9-,14+/m0 /s1; KBSUKSFOQICUON-LKFCYVNXSA-N |
c1c(cc(c2c1[nH]nc2)NCC3CCCCC3O)Br; c1c(c c(c2c1[nH]nc2)NC[C@@H]3CCCC[C@H]3O)Br; O [C@@H]1CCCC[C@H]1CNc2cc(Br)cc3[nH]ncc23; O[CH]1CCCC[CH]1CNc2cc(Br)cc3[nH]ncc23 |
(1~{R},2~{S})-2-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol |
| 27706 | HU7 CHEMBL4250253 |
2 | C23 H24 Cl N3 O9 | InChI=1S/C23H24ClN3O9/c1- 27(2)15-5-4-9(20(26-15)34 -3)10-6-11-12(8-25-14(11) 7-13(10)24)22(33)36-23-18 (30)16(28)17(29)19(35-23) 21(31)32/h4-8,16-19,23,25 ,28-30H,1-3H3,(H,31,32)/t 16-,17-,18+,19-,23-/m0/s1; YJKYSCKYOBZSRV-ZFXLNCEJSA-N |
CN(C)c1ccc(c(n1)OC)c2cc3c(cc2Cl)[nH]cc3C (=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4) C(=O)O)O)O)O; COc1nc(ccc1c2cc3c([nH]cc3C (=O)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@ H]4O)C(O)=O)cc2Cl)N(C)C; n2c4cc(c(c1c(nc (cc1)N(C)C)OC)cc4c(c2)C(=O)OC3C(C(O)C(C( O3)C(=O)O)O)O)Cl; CN(C)c1ccc(c(n1)OC)c2c c3c(cc2Cl)[nH]cc3C(=O)OC4C(C(C(C(O4)C(=O )O)O)O)O; COc1nc(ccc1c2cc3c([nH]cc3C(=O) O[CH]4O[CH]([CH](O)[CH](O)[CH]4O)C(O)=O) cc2Cl)N(C)C |
1-O-{6-chloro-5-[6-(dimethylamino)-2-methoxypyridin-3-yl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid |
| 27707 | HU8 | 3 | C28 H30 Cl2 F N7 O | InChI=1S/C28H30Cl2FN7O/c1 -28(2,3)33-23(39)14-17-9- 11-19(29)15-22(17)38-25(1 8-10-12-21(31)20(30)13-18 )24(26-34-36-37-35-26)32- 27(38)16-7-5-4-6-8-16/h9- 13,15-16H,4-8,14H2,1-3H3, (H,33,39)(H,34,35,36,37); SFBXQXHCYMXGGU-UHFFFAOYSA-N |
CC(C)(C)NC(=O)Cc1ccc(cc1n2c(c(nc2C3CCCCC 3)c4[nH]nnn4)c5ccc(c(c5)Cl)F)Cl; CC(C)(C )NC(=O)Cc1ccc(Cl)cc1n2c(nc(c3[nH]nnn3)c2 c4ccc(F)c(Cl)c4)C5CCCCC5 |
~{N}-~{tert}-butyl-2-[4-chloranyl-2-[5-(3-chloranyl-4-fluoranyl-phenyl)-2-cyclohexyl-4-(1~{H}-1,2,3,4-tetrazol-5-yl)imidazol-1-yl]phenyl]ethanamide |
| 27708 | HU9 CHEMBL5221020 |
2 | C14 H18 Br N3 O | InChI=1S/C14H18BrN3O/c15- 11-5-6-12-10(8-17-18-12)1 4(11)16-7-9-3-1-2-4-13(9) 19/h5-6,8-9,13,16,19H,1-4 ,7H2,(H,17,18)/t9-,13+/m0 /s1; UQMKMSCULIEFQV-TVQRCGJNSA-N |
O[CH]1CCCC[CH]1CNc2c(Br)ccc3[nH]ncc23; c 1cc(c(c2c1[nH]nc2)NCC3CCCCC3O)Br; c1cc(c (c2c1[nH]nc2)NC[C@@H]3CCCC[C@H]3O)Br; O[ C@@H]1CCCC[C@H]1CNc2c(Br)ccc3[nH]ncc23 |
(1~{R},2~{S})-2-[[(5-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol |
| 27709 | HUB CHEMBL245079 DB03348 ZINC000003872828 |
1 | C16 H20 N2 O | InChI=1S/C16H20N2O/c1-10- 7-11-8-14-13(4-5-15(19)18 -14)16(9-10)12(11)3-2-6-1 7-16/h4-5,7,11-12,17H,2-3 ,6,8-9H2,1H3,(H,18,19)/t1 1-,12+,16+/m0/s1; YYWGABLTRMRUIT-HWWQOWPSSA-N |
CC1=CC2CC3=C(C=CC(=O)N3)C4(C1)C2CCCN4; C C1=C[CH]2CC3=C(C=CC(=O)N3)[C]4(C1)NCCC[C H]24; CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@]4( C1)NCCC[C@H]24; CC1=C[C@H]2CC3=C(C=CC(=O )N3)[C@@]4(C1)[C@@H]2CCCN4; O=C1C=CC2=C( N1)CC3C=C(CC24NCCCC34)C |
HUPERZINE B |
| 27710 | HUC CHEMBL5218978 |
2 | C14 H17 Br Cl N3 | InChI=1S/C14H17BrClN3/c15 -10-5-13(11-8-18-19-14(11 )6-10)17-7-9-3-1-2-4-12(9 )16/h5-6,8-9,12,17H,1-4,7 H2,(H,18,19)/t9-,12-/m0/s 1; BLJSKYLBFPXWFR-CABZTGNLSA-N |
Cl[CH]1CCCC[CH]1CNc2cc(Br)cc3[nH]ncc23; Cl[C@H]1CCCC[C@H]1CNc2cc(Br)cc3[nH]ncc23 ; c1c(cc(c2c1[nH]nc2)NCC3CCCCC3Cl)Br; c1 c(cc(c2c1[nH]nc2)NC[C@@H]3CCCC[C@@H]3Cl) Br |
6-bromanyl-~{N}-[[(1~{S},2~{S})-2-chloranylcyclohexyl]methyl]-1~{H}-indazol-4-amine |
| 27711 | HUD ZINC000098209011 |
1 | C26 H44 N4 O6 | InChI=1S/C26H44N4O6/c1-24 (2,3)19(29-23(35)36-25(4, 5)6)22(34)30-12-14-16(26( 14,7)8)17(30)21(33)28-15( 11-13-9-10-13)18(31)20(27 )32/h13-19,31H,9-12H2,1-8 H3,(H2,27,32)(H,28,33)(H, 29,35)/t14-,15-,16-,17-,1 8+,19+/m0/s1; LJEXABSCSDSMLF-XREYTECCSA-N |
CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C (C)(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC3 CC3)[C@H](C(=O)N)O)C; CC(C)(C)OC(=O)N[CH ](C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](CC3C C3)[CH](O)C(N)=O)C2(C)C)C(C)(C)C; CC(C)( C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H ]1C(=O)N[C@@H](CC3CC3)[C@@H](O)C(N)=O)C2 (C)C)C(C)(C)C; O=C(N3C(C(=O)NC(CC1CC1)C( O)C(=O)N)C2C(C)(C2C3)C)C(NC(=O)OC(C)(C)C )C(C)(C)C; CC1(C2C1C(N(C2)C(=O)C(C(C)(C) C)NC(=O)OC(C)(C)C)C(=O)NC(CC3CC3)C(C(=O) N)O)C |
tert-butyl {(2S)-1-[(1R,2S,5S)-2-{[(2S,3R)-4-amino-1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl]carbamoyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate; ketoamide inhibitor SCH476776, bound form |
| 27712 | HUE | 5 | C38 H42 Cl2 N6 O | InChI=1S/C38H42Cl2N6O/c1- 26(27-12-14-29(39)15-13-2 7)46-25-42-35(28-8-4-2-5- 9-28)37(46)34-32-17-16-30 (40)24-33(32)43-36(34)38( 47)41-18-19-44-20-22-45(2 3-21-44)31-10-6-3-7-11-31 /h2,4-5,8-9,12-17,24-26,3 1,43H,3,6-7,10-11,18-23H2 ,1H3,(H,41,47)/t26-/m0/s1; NPCLCDAMEOOZHU-SANMLTNESA-N |
C[CH](n1cnc(c2ccccc2)c1c3c([nH]c4cc(Cl)c cc34)C(=O)NCCN5CCN(CC5)C6CCCCC6)c7ccc(Cl )cc7; CC(c1ccc(cc1)Cl)n2cnc(c2c3c4ccc(cc 4[nH]c3C(=O)NCCN5CCN(CC5)C6CCCCC6)Cl)c7c cccc7; C[C@@H](c1ccc(cc1)Cl)n2cnc(c2c3c4 ccc(cc4[nH]c3C(=O)NCCN5CCN(CC5)C6CCCCC6) Cl)c7ccccc7; C[C@H](n1cnc(c2ccccc2)c1c3c ([nH]c4cc(Cl)ccc34)C(=O)NCCN5CCN(CC5)C6C CCCC6)c7ccc(Cl)cc7 |
6-chloranyl-3-[3-[(1~{S})-1-(4-chlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-~{N}-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1~{H}-indole-2-carboxamide |
| 27713 | HUF | 19 | C28 H35 N9 O16 P2 | InChI=1S/C28H35N9O16P2/c1 -11-3-13-14(4-12(11)2)37( 10-38)19-25(33-28(45)34-2 6(19)44)35(13)5-15(39)20( 41)16(40)6-50-54(46,47)53 -55(48,49)51-7-17-21(42)2 2(43)27(52-17)36-9-32-18- 23(29)30-8-31-24(18)36/h3 -4,8-10,15-17,20-22,27,39 -43H,5-7H2,1-2H3,(H,46,47 )(H,48,49)(H2,29,30,31)(H 2,33,34,44,45)/t15-,16+,1 7+,20-,21+,22+,27+/m0/s1; KZQASMOVHMAAKH-MZWSMYJRSA-N |
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=C(N(C=O)c2cc 1C)C(=O)NC(=O)N6; Cc1cc2c(cc1C)N(C3=C(N2 CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n 5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)C=O; Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C @@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([ C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O) NC(=O)NC3=O)C=O; Cc1cc2N(C[CH](O)[CH](O) [CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[C H]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=C(N (C=O)c2cc1C)C(=O)NC(=O)N6 |
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5-[5-methanoyl-7,8-dimethyl-2,4-bis(oxidanylidene)-1H-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate |
| 27714 | HUG CHEMBL4246000 |
2 | C26 H25 F2 N O9 | InChI=1S/C26H25F2NO9/c27- 14-9-15-18(19(28)17(14)12 -6-4-11(5-7-12)16-3-1-2-8 -36-16)13(10-29-15)25(35) 38-26-22(32)20(30)21(31)2 3(37-26)24(33)34/h4-7,9-1 0,16,20-23,26,29-32H,1-3, 8H2,(H,33,34)/t16-,20-,21 -,22+,23-,26-/m0/s1; GZCJKJJWOUAGMR-WBTGXFMPSA-N |
c4c(ccc(c3c(cc1c(c(cn1)C(=O)OC2C(C(O)C(C (O2)C(=O)O)O)O)c3F)F)c4)C5OCCCC5; c1cc(c cc1c2c(cc3c(c2F)c(c[nH]3)C(=O)O[C@H]4[C@ @H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)F )[C@@H]5CCCCO5; O[CH]1[CH](O)[CH](O[CH]( [CH]1O)C(O)=O)OC(=O)c2c[nH]c3cc(F)c(c(F) c23)c4ccc(cc4)[CH]5CCCCO5; c1cc(ccc1c2c( cc3c(c2F)c(c[nH]3)C(=O)OC4C(C(C(C(O4)C(= O)O)O)O)O)F)C5CCCCO5; O[C@@H]1[C@@H](O)[ C@@H](O[C@@H]([C@H]1O)C(O)=O)OC(=O)c2c[n H]c3cc(F)c(c(F)c23)c4ccc(cc4)[C@@H]5CCCC O5 |
1-O-(4,6-difluoro-5-{4-[(2S)-oxan-2-yl]phenyl}-1H-indole-3-carbonyl)-beta-D-glucopyranuronic acid |
| 27715 | HUH CHEMBL2148102 ZINC000004807252 |
7 | C2 H3 N3 | InChI=1S/C2H3N3/c1-2-4-5- 3-1/h1-2H,(H,3,4,5); QWENRTYMTSOGBR-UHFFFAOYSA-N |
c1cnn[nH]1; [nH]1ccnn1 | 1~{H}-1,2,3-triazole |
| 27716 | HUI ZINC000000895526 |
1 | C4 H8 O3 | InChI=1S/C4H8O3/c1-3(2-5) 4(6)7/h3,5H,2H2,1H3,(H,6, 7)/t3-/m0/s1; DBXBTMSZEOQQDU-VKHMYHEASA-N |
CC(CO)C(=O)O; C[C@@H](CO)C(=O)O; C[C@@H] (CO)C(O)=O; C[CH](CO)C(O)=O |
(2S)-2-methyl-3-oxidanyl-propanoic acid; (S)-3-hydroxyisobutyric acid |
| 27717 | HUJ | 4 | C20 H31 B N5 O8 | InChI=1S/C20H31BN5O8/c1-1 2(2)10-16(21(29,30)31)23- 20(28)14-11-26(25-24-14)9 -8-22-19(27)13-6-7-15(32- 3)18(34-5)17(13)33-4/h6-7 ,11-12,16,29-31H,8-10H2,1 -5H3,(H,22,27)(H,23,28)/t 16-/m0/s1; BKCQATOXENTEDK-INIZCTEOSA-N |
B(C(CC(C)C)NC(=O)c1cn(nn1)CCNC(=O)c2ccc( c(c2OC)OC)OC)(O)(O)O; COc1ccc(C(=O)NCCn2 cc(nn2)C(=O)N[C@@H](CC(C)C)[B](O)(O)O)c( OC)c1OC; COc1ccc(C(=O)NCCn2cc(nn2)C(=O)N [CH](CC(C)C)[B](O)(O)O)c(OC)c1OC |
[(1R)-3-methyl-1-[[1-[2-[(2,3,4-trimethoxyphenyl)carbonylamino]ethyl]-1,2,3-triazol-4-yl]carbonylamino]butyl]-tris(oxidanyl)boron |
| 27718 | HUK | 1 | C26 H45 N3 | InChI=1S/C26H43N3/c1-4-5- 17-29(3)24(19-23-20-27-26 -15-11-10-14-25(23)26)21- 28(2)18-16-22-12-8-6-7-9- 13-22/h10-11,14-15,20,22, 24,27H,4-9,12-13,16-19,21 H2,1-3H3/p+2/t24-/m0/s1; JNHBUJVXUSKTKS-DEOSSOPVSA-P |
CCCC[NH+](C)[CH](C[NH+](C)CCC1CCCCCC1)Cc 2c[nH]c3ccccc23; CCCC[NH+](C)C(Cc1c[nH]c 2c1cccc2)C[NH+](C)CCC3CCCCCC3; CCCC[NH+] (C)[C@@H](Cc1c[nH]c2c1cccc2)C[NH+](C)CCC 3CCCCCC3; CCCC[NH+](C)[C@H](C[NH+](C)CCC 1CCCCCC1)Cc2c[nH]c3ccccc23 |
butyl-[(2~{S})-1-[2-cycloheptylethyl(methyl)azaniumyl]-3-(1~{H}-indol-3-yl)propan-2-yl]-methyl-azanium |
| 27719 | HUL CHEMBL293776 DB14008 ZINC000005732241 |
1 | C16 H12 O6 | InChI=1S/C16H12O6/c1-21-1 6-11(19)7-13-14(15(16)20) 10(18)6-12(22-13)8-2-4-9( 17)5-3-8/h2-7,17,19-20H,1 H3; IHFBPDAQLQOCBX-UHFFFAOYSA-N |
COc1c(cc2c(c1O)C(=O)C=C(O2)c3ccc(cc3)O)O ; O=C1c3c(O)c(OC)c(O)cc3OC(=C1)c2ccc(O)c c2; COc1c(O)cc2OC(=CC(=O)c2c1O)c3ccc(O)c c3 |
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one; Hispidulin |
| 27720 | HUM | 1 | C24 H25 F N2 O6 S | InChI=1S/C24H25FN2O6S/c1- 24(23(29)26-30,34(2,31)32 )11-13-27-12-10-18(14-22( 27)28)20-9-8-19(15-21(20) 25)33-16-17-6-4-3-5-7-17/ h3-10,12,14-15,30H,11,13, 16H2,1-2H3,(H,26,29)/t24- /m0/s1; RPIBMYVEZQVKQW-DEOSSOPVSA-N |
C[C](CCN1C=CC(=CC1=O)c2ccc(OCc3ccccc3)cc 2F)(C(=O)NO)[S](C)(=O)=O; C[C@](CCN1C=CC (=CC1=O)c2ccc(OCc3ccccc3)cc2F)(C(=O)NO)[ S](C)(=O)=O; C[C@](CCN1C=CC(=CC1=O)c2ccc (cc2F)OCc3ccccc3)(C(=O)NO)S(=O)(=O)C; C3 (C=C(c1ccc(cc1F)OCc2ccccc2)C=CN3CCC(C)(S (C)(=O)=O)C(NO)=O)=O; CC(CCN1C=CC(=CC1=O )c2ccc(cc2F)OCc3ccccc3)(C(=O)NO)S(=O)(=O )C |
(2S)-4-{4-[4-(benzyloxy)-2-fluorophenyl]-2-oxopyridin-1(2H)-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide |
| 27721 | HUN | 1 | C24 H38 N3 O | InChI=1S/C24H37N3O/c1-2-3 -15-25-23(17-20-18-27-22- 13-9-8-12-21(20)22)24(28) 26-16-14-19-10-6-4-5-7-11 -19/h8-9,12-13,18-19,23,2 5,27H,2-7,10-11,14-17H2,1 H3,(H,26,28)/p+1/t23-/m0/ s1; LDOSYPMIOHKIEJ-QHCPKHFHSA-O |
CCCC[NH2+][C@@H](Cc1c[nH]c2c1cccc2)C(=O) NCCC3CCCCCC3; CCCC[NH2+][CH](Cc1c[nH]c2c cccc12)C(=O)NCCC3CCCCCC3; CCCC[NH2+][C@@ H](Cc1c[nH]c2ccccc12)C(=O)NCCC3CCCCCC3; CCCC[NH2+]C(Cc1c[nH]c2c1cccc2)C(=O)NCCC3 CCCCCC3 |
butyl-[(2~{S})-1-(2-cycloheptylethylamino)-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]azanium |
| 27722 | HUO CHEMBL2316746 ZINC000095595414 |
1 | C33 H41 N5 O6 S | InChI=1S/C33H41N5O6S/c1-1 9(2)16-25(36-31(42)27(20( 3)4)38-33(43)44-18-21-10- 6-5-7-11-21)30(41)35-24(1 7-22-14-15-34-29(22)40)28 (39)32-37-23-12-8-9-13-26 (23)45-32/h5-13,19-20,22, 24-25,27H,14-18H2,1-4H3,( H,34,40)(H,35,41)(H,36,42 )(H,38,43)/t22-,24-,25-,2 7-/m0/s1; KSCRVOKQPYZBHZ-IXPOFIJOSA-N |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(=O)c2nc3ccc cc3s2)NC(=O)C(C(C)C)NC(=O)OCc4ccccc4; CC (C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1) C(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O) c3sc4ccccc4n3; CC(C)C[CH](NC(=O)[CH](NC( =O)OCc1ccccc1)C(C)C)C(=O)N[CH](C[CH]2CCN C2=O)C(=O)c3sc4ccccc4n3; CC(C)C[C@@H](C( =O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c2nc3ccc cc3s2)NC(=O)[C@H](C(C)C)NC(=O)OCc4ccccc4 |
(phenylmethyl) N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate |
| 27723 | HUP CHEMBL395280 DB04864 ZINC000009411213 |
4 | C15 H18 N2 O | InChI=1S/C15H18N2O/c1-3-1 1-10-6-9(2)8-15(11,16)12- 4-5-14(18)17-13(12)7-10/h 3-6,10H,7-8,16H2,1-2H3,(H ,17,18)/b11-3+/t10-,15+/m 0/s1; ZRJBHWIHUMBLCN-YQEJDHNASA-N |
CC=C1C2CC3=C(C1(CC(=C2)C)N)C=CC(=O)N3; C /C=C/1\[C@@H]2CC3=C([C@]1(CC(=C2)C)N)C=C C(=O)N3; O=C1C=CC2=C(N1)CC3C=C(CC2(N)/C3 =C/C)C; CC=C1[CH]2CC3=C(C=CC(=O)N3)[C]1( N)CC(=C2)C; C\C=C1/[C@@H]2CC3=C(C=CC(=O) N3)[C@@]1(N)CC(=C2)C |
Huperzine A |
| 27724 | HUQ | 1 | C26 H42 N3 O | InChI=1S/C26H41N3O/c1-4-5 -18-29(2,3)25(19-22-20-28 -24-15-11-10-14-23(22)24) 26(30)27-17-16-21-12-8-6- 7-9-13-21/h10-11,14-15,20 -21,25,28H,4-9,12-13,16-1 9H2,1-3H3/p+1/t25-/m0/s1; KYGLOTKSZWORPK-VWLOTQADSA-O |
CCCC[N+](C)(C)[CH](Cc1c[nH]c2ccccc12)C(= O)NCCC3CCCCCC3; CCCC[N+](C)(C)[C@@H](Cc1 c[nH]c2ccccc12)C(=O)NCCC3CCCCCC3; CCCC[N +](C)(C)C(Cc1c[nH]c2c1cccc2)C(=O)NCCC3CC CCCC3; CCCC[N+](C)(C)[C@@H](Cc1c[nH]c2c1 cccc2)C(=O)NCCC3CCCCCC3 |
butyl-[(2~{S})-1-(2-cycloheptylethylamino)-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]-dimethyl-azanium |
| 27725 | HUR CHEMBL2435614 ZINC000096935237 |
17 | C30 H33 N5 O5 S | InChI=1S/C30H33N5O5S/c1-1 6(2)13-22(34-29(39)23-15- 18-19(32-23)8-6-9-24(18)4 0-3)28(38)33-21(14-17-11- 12-31-27(17)37)26(36)30-3 5-20-7-4-5-10-25(20)41-30 /h4-10,15-17,21-22,32H,11 -14H2,1-3H3,(H,31,37)(H,3 3,38)(H,34,39)/t17-,21-,2 2-/m0/s1; JBLLRCOZJMVOAE-HSQYWUDLSA-N |
COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C( =O)N[CH](C[CH]3CCNC3=O)C(=O)c4sc5ccccc5n 4; COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C )C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c4s c5ccccc5n4; CC(C)CC(C(=O)NC(CC1CCNC1=O)C (=O)c2nc3ccccc3s2)NC(=O)c4cc5c([nH]4)ccc c5OC; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1 CCNC1=O)C(=O)c2nc3ccccc3s2)NC(=O)c4cc5c( [nH]4)cccc5OC |
N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methoxy-1H-indole-2-carboxamide |
| 27726 | HUT | 1 | C25 H39 N3 O | InChI=1S/C25H39N3O/c1-2-3 -16-26-24(18-21-19-28-23- 15-9-8-14-22(21)23)25(29) 27-17-10-13-20-11-6-4-5-7 -12-20/h8-9,14-15,19-20,2 4,26,28H,2-7,10-13,16-18H 2,1H3,(H,27,29)/t24-/m0/s 1; UWVIHWQBZNJHCM-DEOSSOPVSA-N |
CCCCNC(Cc1c[nH]c2c1cccc2)C(=O)NCCCC3CCCC CC3; CCCCN[C@@H](Cc1c[nH]c2c1cccc2)C(=O) NCCCC3CCCCCC3; CCCCN[C@@H](Cc1c[nH]c2ccc cc12)C(=O)NCCCC3CCCCCC3; CCCCN[CH](Cc1c[ nH]c2ccccc12)C(=O)NCCCC3CCCCCC3 |
(2~{S})-2-(butylamino)-~{N}-(3-cycloheptylpropyl)-3-(1~{H}-indol-3-yl)propanamide |
| 27727 | HUU CHEMBL3298910 DB17754 ZINC000169325657 |
4 | C29 H28 Cl F3 N4 O2 | InChI=1S/C29H28ClF3N4O2/c 1-2-25-27(37-18-22(30)7-1 2-26(37)35-25)28(38)34-17 -19-3-8-23(9-4-19)36-15-1 3-21(14-16-36)20-5-10-24( 11-6-20)39-29(31,32)33/h3 -12,18,21H,2,13-17H2,1H3, (H,34,38); OJICYBSWSZGRFB-UHFFFAOYSA-N |
CCc1nc2ccc(Cl)cn2c1C(=O)NCc3ccc(cc3)N4CC C(CC4)c5ccc(OC(F)(F)F)cc5; CCc1c(n2cc(cc c2n1)Cl)C(=O)NCc3ccc(cc3)N4CCC(CC4)c5ccc (cc5)OC(F)(F)F |
6-chloranyl-2-ethyl-N-[[4-[4-[4-(trifluoromethyloxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide; Telacebec |
| 27728 | HUV | 1 | C15 H20 N O14 P3 | InChI=1S/C15H20NO14P3/c1- 26-15(18)10-2-3-11-9(6-10 )4-5-16(11)14-7-12(17)13( 28-14)8-27-32(22,23)30-33 (24,25)29-31(19,20)21/h2- 6,12-14,17H,7-8H2,1H3,(H, 22,23)(H,24,25)(H2,19,20, 21)/t12-,13+,14-/m0/s1; QKUDYNPYMMJGEH-MJBXVCDLSA-N |
COC(=O)c1ccc2n(ccc2c1)[CH]3C[CH](O)[CH]( CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3; COC(=O)c1ccc2c(c1)ccn2C3CC(C(O3)COP(=O)( O)OP(=O)(O)OP(=O)(O)O)O; O=C(c3ccc1c(ccn 1C2CC(C(O2)COP(=O)(O)OP(O)(=O)OP(O)(=O)O )O)c3)OC; COC(=O)c1ccc2c(c1)ccn2[C@@H]3C [C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O )(O)O)O; COC(=O)c1ccc2n(ccc2c1)[C@@H]3C[ C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P ](O)(O)=O)O3 |
methyl 1-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-alpha-D-erythro-pentofuranosyl}-1H-indole-5-carboxylate |
| 27729 | HUW ZINC000095920794 |
1 | C18 H19 Cl N2 O | InChI=1S/C18H19ClN2O/c19- 13-1-2-14-15(9-13)21-16-8 -11-5-10(3-4-22)6-12(7-11 )17(16)18(14)20/h1-2,5,9, 11-12,22H,3-4,6-8H2,(H2,2 0,21)/t11-,12+/m0/s1; GAOPELPOAHCRBF-NWDGAFQWSA-N |
Nc1c2ccc(Cl)cc2nc3C[C@@H]4C[C@@H](CC(=C4 )CCO)c13; c1cc2c(cc1Cl)nc3c(c2N)C4CC(C3) C=C(C4)CCO; c1cc2c(cc1Cl)nc3c(c2N)[C@H]4 C[C@@H](C3)C=C(C4)CCO; Nc1c2ccc(Cl)cc2nc 3C[CH]4C[CH](CC(=C4)CCO)c13; Clc2ccc1c(N )c3c(nc1c2)CC4C=C(CC3C4)CCO |
HUPRINE W |
| 27730 | HUX CHEMBL483716 DB04114 ZINC000001663056 |
1 | C18 H19 Cl N2 | InChI=1S/C18H19ClN2/c1-2- 10-5-11-7-12(6-10)17-16(8 -11)21-15-9-13(19)3-4-14( 15)18(17)20/h3-5,9,11-12H ,2,6-8H2,1H3,(H2,20,21)/t 11-,12+/m0/s1; QTPHSDHUHXUYFE-NWDGAFQWSA-N |
CCC1=C[C@@H]2Cc3c(c(c4ccc(cc4n3)Cl)N)[C@ @H](C2)C1; CCC1=C[C@H]2C[C@@H](C1)c3c(N) c4ccc(Cl)cc4nc3C2; Clc2ccc1c(N)c3c(nc1c2 )CC4C=C(CC3C4)CC; CCC1=C[CH]2C[CH](C1)c3 c(N)c4ccc(Cl)cc4nc3C2; CCC1=CC2Cc3c(c(c4 ccc(cc4n3)Cl)N)C(C2)C1 |
3-CHLORO-9-ETHYL-6,7,8,9,10,11-HEXAHYDRO-7,11-METHANOCYCLOOCTA[B]QUINOLIN-12-AMINE |
| 27731 | HUY | 2 | C15 H12 F3 N O | InChI=1S/C15H12F3NO/c1-10 (20)13-7-2-3-8-14(13)19-1 2-6-4-5-11(9-12)15(16,17) 18/h2-9,19H,1H3; IYINOXIKOXORQM-UHFFFAOYSA-N |
CC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F; CC(c1 ccccc1Nc2cccc(c2)C(F)(F)F)=O |
1-(2-{[3-(trifluoromethyl)phenyl]amino}phenyl)ethan-1-one |
| 27732 | HUZ | 1 | C25 H40 N4 O | InChI=1S/C25H40N4O/c1-4-5 -15-26-24(17-20-18-28-23- 9-7-6-8-22(20)23)25(30)27 -16-14-19-10-12-21(13-11- 19)29(2)3/h6-9,18-19,21,2 4,26,28H,4-5,10-17H2,1-3H 3,(H,27,30)/t19-,21-,24-/ m0/s1; NDNXTWYOKPDDNQ-PTLVVNQVSA-N |
CCCCNC(Cc1c[nH]c2c1cccc2)C(=O)NCCC3CCC(C C3)N(C)C; CCCCN[C@@H](Cc1c[nH]c2c1cccc2) C(=O)NCCC3CCC(CC3)N(C)C; CCCCN[CH](Cc1c[ nH]c2ccccc12)C(=O)NCC[CH]3CC[CH](CC3)N(C )C; CCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N CC[C@@H]3CC[C@H](CC3)N(C)C |
(2~{S})-2-(butylamino)-~{N}-[2-[4-(dimethylamino)cyclohexyl]ethyl]-3-(1~{H}-indol-3-yl)propanamide |
| 27733 | HV0 CHEMBL3612958 ZINC000473135352 |
2 | C29 H29 F3 N4 O3 | InChI=1S/C29H29F3N4O3/c1- 19-27(26-17-25(38-2)13-16 -36(26)34-19)28(37)33-18- 20-3-7-23(8-4-20)35-14-11 -22(12-15-35)21-5-9-24(10 -6-21)39-29(30,31)32/h3-1 0,13,16-17,22H,11-12,14-1 5,18H2,1-2H3,(H,33,37); HQECXZKIRDUGLC-UHFFFAOYSA-N |
Cc1c(c2cc(ccn2n1)OC)C(=O)NCc3ccc(cc3)N4C CC(CC4)c5ccc(cc5)OC(F)(F)F; COc1ccn2nc(C )c(C(=O)NCc3ccc(cc3)N4CCC(CC4)c5ccc(OC(F )(F)F)cc5)c2c1 |
5-methoxy-2-methyl-~{N}-[[4-[4-[4-(trifluoromethyloxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide |
| 27734 | HV1 CHEMBL438010 ZINC000024942910 |
2 | C36 H43 Br N4 O7 | InChI=1S/C36H43BrN4O7/c1- 35(2,3)31(39-34(46)48-4)3 2(44)40-41(22-24-14-16-26 (37)17-15-24)29(43)18-19- 36(47,21-23-10-6-5-7-11-2 3)33(45)38-30-27-13-9-8-1 2-25(27)20-28(30)42/h5-17 ,28,30-31,42,47H,18-22H2, 1-4H3,(H,38,45)(H,39,46)( H,40,44)/t28-,30+,31-,36- /m1/s1; FPXYCCHKLAQWFU-AYZRFRAKSA-N |
COC(=O)N[CH](C(=O)NN(Cc1ccc(Br)cc1)C(=O) CC[C](O)(Cc2ccccc2)C(=O)N[CH]3[CH](O)Cc4 ccccc34)C(C)(C)C; CC(C)(C)C(C(=O)NN(Cc1c cc(cc1)Br)C(=O)CCC(Cc2ccccc2)(C(=O)NC3c4 ccccc4CC3O)O)NC(=O)OC; CC(C)(C)[C@@H](C( =O)NN(Cc1ccc(cc1)Br)C(=O)CC[C@@](Cc2cccc c2)(C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)NC(=O )OC; COC(=O)N[C@H](C(=O)NN(Cc1ccc(Br)cc1 )C(=O)CC[C@@](O)(Cc2ccccc2)C(=O)N[C@@H]3 [C@H](O)Cc4ccccc34)C(C)(C)C; Brc1ccc(cc1 )CN(NC(=O)C(NC(=O)OC)C(C)(C)C)C(=O)CCC(O )(C(=O)NC3c2ccccc2CC3O)Cc4ccccc4 |
METHYL [(1S)-1-({2-[(4R)-4-BENZYL-4-HYDROXY-5-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-5-OXOPENTANOYL]-2-(4-BROMOBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE |
| 27735 | HV2 ZINC000001674463 |
18 | C3 H6 O3 S | InChI=1S/C3H6O3S/c4-3-1-7 (5,6)2-3/h3-4H,1-2H2; CIUZABLJPXPIFC-UHFFFAOYSA-N |
OC1C[S](=O)(=O)C1; C1C(CS1(=O)=O)O | 1,1-bis(oxidanylidene)thietan-3-ol |
| 27736 | HV4 CHEMBL4447565 ZINC000209245656 |
2 | C13 H9 N O2 S2 | InChI=1S/C13H9NO2S2/c1-2- 7-16-10-5-3-9(4-6-10)8-11 -12(15)14-13(17)18-11/h1, 3-6,8H,7H2,(H,14,15,17)/b 11-8-; QREKGPHPIGGKCE-FLIBITNWSA-N |
C#CCOc1ccc(cc1)/C=C\2/C(=O)NC(=S)S2; O=C 1NC(=S)SC1=Cc2ccc(OCC#C)cc2; C(#C)COc1cc c(cc1)\C=C2/SC(=S)NC2=O; C#CCOc1ccc(cc1) C=C2C(=O)NC(=S)S2; O=C/1NC(=S)SC/1=C/c2c cc(OCC#C)cc2 |
(5Z)-5-({4-[(prop-2-yn-1-yl)oxy]phenyl}methylidene)-2-sulfanylidene-1,3-thiazolidin-4-one |
| 27737 | HV5 | 0 | C6 H13 N O2 | InChI=1/C6H13NO2/c1-6(2,3 )4(7)5(8)9/h4H,7H2,1-3H3, (H,8,9)/t4-/m1/s1/f/h8H; NPDBDJFLKKQMCM-SGLXVXOJDZ |
CC(C)(C)[C@@H](C(=O)O)N; O=C(O)C(N)C(C)( C)C; CC(C)(C)[CH](N)C(O)=O; CC(C)(C)C(C( =O)O)N; CC(C)(C)[C@H](N)C(O)=O |
TERT-BUTYLALANINE |
| 27738 | HV6 CHEMBL4792929 |
10 | C12 H9 F5 O4 | InChI=1S/C12H9F5O4/c1-21- 6-2-3-7(8(18)4-6)9(19)5-1 0(20)11(13,14)12(15,16)17 /h2-5,18,20H,1H3/b10-5-; HJUNXFPAHTVVSW-YHYXMXQVSA-N |
COc1ccc(c(c1)O)C(=O)C=C(C(C(F)(F)F)(F)F) O; COc1ccc(c(c1)O)C(=O)/C=C(/C(C(F)(F)F) (F)F)\O; COc1ccc(c(O)c1)C(=O)\C=C(O)\C(F )(F)C(F)(F)F; COc1ccc(c(O)c1)C(=O)C=C(O) C(F)(F)C(F)(F)F |
(Z)-4,4,5,5,5-pentakis(fluoranyl)-1-(4-methoxy-2-oxidanyl-phenyl)-3-oxidanyl-pent-2-en-1-one |
| 27739 | HV7 ZINC000008207372 |
0 | C8 H11 N O2 | InChI=1S/C8H11NO2/c1-11-7 -3-2-6(5-9)8(10)4-7/h2-4, 10H,5,9H2,1H3; ALHCLEQKEZOJIY-UHFFFAOYSA-N |
Oc1cc(OC)ccc1CN; COc1ccc(c(c1)O)CN; COc1 ccc(CN)c(O)c1 |
1-METHYLAMINE-2-HYDROXY-4-METHOXY-BENZENE |
| 27740 | HV8 ZINC000033821362 |
0 | C19 H24 N2 O4 | InChI=1S/C19H24N2O4/c1-25 -15-9-7-14(8-10-15)12-21- 17(19(23)24)18(22)16(20)1 1-13-5-3-2-4-6-13/h2-10,1 6-18,21-22H,11-12,20H2,1H 3,(H,23,24)/t16-,17+,18+/ m0/s1; AVFPMZJMLUQFAA-RCCFBDPRSA-N |
O=C(O)C(NCc1ccc(OC)cc1)C(O)C(N)Cc2ccccc2 ; COc1ccc(CN[C@H]([C@H](O)[C@@H](N)Cc2cc ccc2)C(O)=O)cc1; COc1ccc(CN[CH]([CH](O)[ CH](N)Cc2ccccc2)C(O)=O)cc1; COc1ccc(cc1) CNC(C(C(Cc2ccccc2)N)O)C(=O)O; COc1ccc(cc 1)CN[C@H]([C@@H]([C@H](Cc2ccccc2)N)O)C(= O)O |
BENZYL-2-AMINO-PARAMETHOXY-BENZYLSTATINE |
| 27741 | HV9 ZINC000001048407 |
2 | C18 H20 F3 N5 O3 S | InChI=1S/C18H20F3N5O3S/c1 -12-2-4-14(5-3-12)30(28,2 9)25-17(27)23-13-7-10-26( 11-8-13)16-22-9-6-15(24-1 6)18(19,20)21/h2-6,9,13H, 7-8,10-11H2,1H3,(H2,23,25 ,27); YEGSVKBKIFWARL-UHFFFAOYSA-N |
Cc1ccc(cc1)[S](=O)(=O)NC(=O)NC2CCN(CC2)c 3nccc(n3)C(F)(F)F; Cc1ccc(cc1)S(=O)(=O)N C(=O)NC3CCN(c2nccc(n2)C(F)(F)F)CC3; Cc1c cc(cc1)S(=O)(=O)NC(=O)NC2CCN(CC2)c3nccc( n3)C(F)(F)F |
4-methyl-N-({1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}carbamoyl)benzene-1-sulfonamide |
| 27742 | HVA ZINC000002516985 |
0 | C5 H11 N O3 | InChI=1S/C5H11NO3/c1-5(2, 9)3(6)4(7)8/h3,9H,6H2,1-2 H3,(H,7,8)/t3-/m1/s1; LDRFQSZFVGJGGP-GSVOUGTGSA-N |
CC(C)(O)[CH](N)C(O)=O; CC(C)(C(C(=O)O)N) O; CC(C)([C@@H](C(=O)O)N)O; O=C(O)C(N)C( O)(C)C; CC(C)(O)[C@H](N)C(O)=O |
3-hydroxy-L-valine; L-beta-hydroxyvaline |
| 27743 | HVB | 3 | C3 H9 N2 | InChI=1S/C3H8N2/c1-2-3(4) 5/h2H2,1H3,(H3,4,5)/p+1; GNFWGDKKNWGGJY-UHFFFAOYSA-O |
CCC(N)=[NH2+]; CCC(=[NH2+])N | 1-azanylpropylideneazanium |
| 27744 | HVC ZINC000000895136 |
3 | C6 H12 O6 | InChI=1S/C6H12O6/c7-2-6(1 1)5(10)4(9)3(8)1-12-6/h3- 5,7-11H,1-2H2/t3-,4+,5-,6 +/m1/s1; LKDRXBCSQODPBY-MOJAZDJTSA-N |
OC[C]1(O)OC[CH](O)[CH](O)[CH]1O; C1[C@H] ([C@@H]([C@H]([C@@](O1)(CO)O)O)O)O; C1C( C(C(C(O1)(CO)O)O)O)O; OC[C@]1(O)OC[C@@H] (O)[C@H](O)[C@H]1O |
alpha-D-Sorbopyranose |
| 27745 | HVD CHEMBL499876 ZINC000002383092 |
6 | C21 H30 O2 | InChI=1S/C21H30O2/c1-5-6- 7-8-16-12-17(22)13-20(23) 21(16)19-11-15(4)9-10-18( 19)14(2)3/h11-13,18-19,22 -23H,2,5-10H2,1,3-4H3/t18 -,19+/m0/s1; YWEZXUNAYVCODW-RBUKOAKNSA-N |
CCCCCc1cc(O)cc(O)c1[CH]2C=C(C)CC[CH]2C(C )=C; CCCCCc1cc(O)cc(O)c1[C@@H]2C=C(C)CC[ C@H]2C(C)=C; CCCCCc1cc(cc(c1C2C=C(CCC2C( =C)C)C)O)O; C=1(CCC(C(C=1)c2c(CCCCC)cc(c c2O)O)\C(=C)C)C; CCCCCc1cc(cc(c1[C@@H]2C =C(CC[C@H]2C(=C)C)C)O)O |
(1'R,2'R)-5'-methyl-6-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,4-diol |
| 27746 | HVE | 1 | C12 H18 N5 | InChI=1S/C12H17N5/c13-7-9 -2-5-17(6-3-9)12-10-1-4-1 4-11(10)15-8-16-12/h1,4,8 -9H,2-3,5-7,13H2,(H,14,15 ,16)/p+1; QCXQFRHFMCBJBN-UHFFFAOYSA-O |
[NH3+]CC1CCN(CC1)c2ncnc3[nH]ccc23; c1c[n H]c2c1c(ncn2)N3CCC(CC3)C[NH3+] |
[1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylazanium |
| 27747 | HVF | 1 | C22 H31 N O4 | InChI=1S/C22H31NO4/c1-5-6 -15-9-8-14-11-13(2)7-10-1 6(14)22(15,3)20(26)18-19( 25)17(12-24)23(4)21(18)27 /h5-6,8-9,13-17,24-25H,7, 10-12H2,1-4H3/b6-5+/t13-, 14-,15+,16-,17-,22-/m1/s1; YHKYFYCSTJGMID-OIKIKICYSA-N |
CC=C[CH]1C=C[CH]2C[CH](C)CC[CH]2[C]1(C)C (=O)C3=C(O)[CH](CO)N(C)C3=O; C/C=C/C1C=C [C@@H]2C[C@@H](CC[C@H]2[C@]1(C)C(=O)C3=C ([C@H](N(C3=O)C)CO)O)C; C/C=C/[C@H]1C=C[ C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(=O)C3=C (O)[C@@H](CO)N(C)C3=O; CC=CC1C=CC2CC(CCC 2C1(C)C(=O)C3=C(C(N(C3=O)C)CO)O)C |
Equisetin; (2R)-4-[[(1S,4aS,6R,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]carbonyl]-2-(hydroxymethyl)-1-methyl-3-oxidanyl-2H-pyrrol-5-one |
| 27748 | HVG CHEMBL143210 ZINC000002507637 |
6 | C10 H9 N O6 | InChI=1S/C10H9NO6/c11-7(1 0(16)17)4-1-2-5(8(12)13)6 (3-4)9(14)15/h1-3,7H,11H2 ,(H,12,13)(H,14,15)(H,16, 17)/t7-/m0/s1; IJVMOGKBEVRBPP-ZETCQYMHSA-N |
c1cc(c(cc1C(C(=O)O)N)C(=O)O)C(=O)O; N[CH ](C(O)=O)c1ccc(C(O)=O)c(c1)C(O)=O; N[C@H ](C(O)=O)c1ccc(C(O)=O)c(c1)C(O)=O; C(=O) (O)c1ccc(cc1C(O)=O)C(C(O)=O)N; c1cc(c(cc 1[C@@H](C(=O)O)N)C(=O)O)C(=O)O |
4-[(S)-amino(carboxy)methyl]benzene-1,2-dicarboxylic acid; (S)-3,4-Dicarboxyphenylglycine (DCPG) |
| 27749 | HVH CHEMBL4516990 ZINC000144077884 |
8 | C25 H34 N6 O | InChI=1S/C25H34N6O/c1-31- 13-10-19-14-21(9-8-20(19) 16-31)29-25-28-15-22(17-6 -7-17)23(30-25)26-11-3-12 -27-24(32)18-4-2-5-18/h8- 9,14-15,17-18H,2-7,10-13, 16H2,1H3,(H,27,32)(H2,26, 28,29,30); KKISLZKMBSCLSS-UHFFFAOYSA-N |
CN1CCc2cc(ccc2C1)Nc3ncc(c(n3)NCCCNC(=O)C 4CCC4)C5CC5; CN1CCc2cc(Nc3ncc(C4CC4)c(NC CCNC(=O)C5CCC5)n3)ccc2C1 |
~{N}-[3-[[5-cyclopropyl-2-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-6-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide |
| 27750 | HVI CHEMBL5314542 DB19338 |
8 | C18 H16 N8 O S | InChI=1S/C18H16N8OS/c1-25 -15-12(16-17(25)23-14(28- 16)7-10-5-6-20-24-10)8-21 -26(18(15)27)9-11-3-2-4-1 3(19)22-11/h2-6,8H,7,9H2, 1H3,(H2,19,22)(H,20,24); DIUOELXIXSCFCR-UHFFFAOYSA-N |
Cn1c2nc(Cc3cc[nH]n3)sc2c4C=NN(Cc5cccc(N) n5)C(=O)c14; Cn1c2c(c3c1nc(s3)Cc4cc[nH]n 4)C=NN(C2=O)Cc5cccc(n5)N; Nc1cccc(n1)CN1 N=Cc2c(C1=O)n(C)c1nc(Cc3cc[NH]n3)sc12 |
6-[(6-aminopyridin-2-yl)methyl]-4-methyl-2-[(1H-pyrazol-3-yl)methyl]-4,6-dihydro-5H-[1,3]thiazolo[5',4':4,5]pyrrolo[2,3-d]pyridazin-5-one |
| 27751 | HVJ CHEMBL3402654 ZINC000035636061 |
1 | C17 H22 O2 | InChI=1S/C17H22O2/c1-10(2 )14-6-5-11(3)7-15(14)17-1 2(4)8-13(18)9-16(17)19/h7 -9,14-15,18-19H,1,5-6H2,2 -4H3/t14-,15+/m0/s1; KDZOUSULXZNDJH-LSDHHAIUSA-N |
CC(=C)[C@@H]1CCC(=C[C@H]1c2c(C)cc(O)cc2O )C; CC(=C)[CH]1CCC(=C[CH]1c2c(C)cc(O)cc2 O)C; c1(C)c(c(O)cc(c1)O)C2C(C(/C)=C)CCC( C)=C2; Cc1cc(cc(c1C2C=C(CCC2C(=C)C)C)O)O ; Cc1cc(cc(c1[C@@H]2C=C(CC[C@H]2C(=C)C)C )O)O |
(1'R,2'R)-5',6-dimethyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,4-diol |
| 27752 | HVK CHEMBL21619 ZINC000013952160 |
16 | C5 H6 N2 | InChI=1S/C5H6N2/c6-5-3-1- 2-4-7-5/h1-4H,(H2,6,7); ICSNLGPSRYBMBD-UHFFFAOYSA-N |
c1ccnc(c1)N; Nc1ccccn1 | pyridin-2-amine |
| 27753 | HVL | 1 | C30 H52 O4 | InChI=1S/C30H52O4/c1-25(2 )12-9-13-30(8,34-25)18-10 -15-28(6)23(18)19(31)16-2 1-27(5)14-11-22(33)26(3,4 )24(27)20(32)17-29(21,28) 7/h18-24,31-33H,9-17H2,1- 8H3/t18-,19+,20-,21+,22+, 23-,24-,27+,28+,29+,30+/m 0/s1; QFJUYMMIBFBOJY-FAKBLDBGSA-N |
CC1(CCCC(O1)(C)C2CCC3(C2C(CC4C3(CC(C5C4( CCC(C5(C)C)O)C)O)C)O)C)C; CC1(C)CCC[C](C )(O1)[CH]2CC[C]3(C)[CH]2[CH](O)C[CH]4[C] 5(C)CC[CH](O)C(C)(C)[CH]5[CH](O)C[C]34C; CC1(C)CCC[C@@](C)(O1)[C@H]2CC[C@]3(C)[C @@H]2[C@H](O)C[C@@H]4[C@@]5(C)CC[C@@H](O )C(C)(C)[C@@H]5[C@@H](O)C[C@@]34C; C[C@@ ]1(CCCC(O1)(C)C)[C@H]2CC[C@@]3([C@@H]2[C @@H](C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4( CC[C@H](C5(C)C)O)C)O)C)O)C |
(3R,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol |
| 27754 | HVM CHEMBL5612332 |
2 | C24 H30 N4 O2 | InChI=1S/C24H30N4O2/c25-2 2-8-3-7-21(17-22)24(30)28 -15-11-19(12-16-28)5-1-2- 14-27-23(29)10-9-20-6-4-1 3-26-18-20/h3-4,6-10,13,1 7-19H,1-2,5,11-12,14-16,2 5H2,(H,27,29)/b10-9+; JLAJCUOAEWKJJS-MDZDMXLPSA-N |
c1cc(cc(c1)N)C(=O)N2CCC(CC2)CCCCNC(=O)/C =C/c3cccnc3; Nc1cccc(c1)C(=O)N2CCC(CCCCN C(=O)C=Cc3cccnc3)CC2; C(CNC([C@H]=[C@H]c 1cnccc1)=O)CCC2CCN(CC2)C(c3cccc(c3)N)=O; c1cc(cc(c1)N)C(=O)N2CCC(CC2)CCCCNC(=O)C =Cc3cccnc3; Nc1cccc(c1)C(=O)N2CCC(CCCCNC (=O)\C=C\c3cccnc3)CC2 |
(2E)-N-{4-[1-(3-aminobenzene-1-carbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide |
| 27755 | HVN | 1 | C28 H31 N3 O3 | InChI=1S/C28H31N3O3/c1-17 -25(18(2)31(3)30-17)23-13 -7-12-21-22(27(28(32)33)2 9-26(21)23)14-8-16-34-24- 15-6-10-19-9-4-5-11-20(19 )24/h4-5,7,9,11-13,24,29H ,6,8,10,14-16H2,1-3H3,(H, 32,33)/t24-/m1/s1; QINAZSGHTVBAAJ-XMMPIXPASA-N |
Cn1nc(C)c(c1C)c2cccc3c(CCCO[C@@H]4CCCc5c cccc45)c([nH]c23)C(O)=O; Cc1c(c(n(n1)C)C )c2cccc3c2[nH]c(c3CCCOC4CCCc5c4cccc5)C(= O)O; Cc1c(c(n(n1)C)C)c2cccc3c2[nH]c(c3CC CO[C@@H]4CCCc5c4cccc5)C(=O)O; Cn1nc(C)c( c1C)c2cccc3c(CCCO[CH]4CCCc5ccccc45)c([nH ]c23)C(O)=O |
3-[3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1~{H}-indole-2-carboxylic acid |
| 27756 | HVO CHEMBL4760865 |
2 | C18 H20 O3 | InChI=1S/C18H20O3/c1-12(1 9)13-5-7-14(8-6-13)21-15- 9-10-17(20)16(11-15)18(2, 3)4/h5-11,20H,1-4H3; WSVZSZVSZTYTCC-UHFFFAOYSA-N |
CC(=O)c1ccc(cc1)Oc2ccc(c(c2)C(C)(C)C)O; CC(=O)c1ccc(Oc2ccc(O)c(c2)C(C)(C)C)cc1 |
1-[4-(3-tert-butyl-4-oxidanyl-phenoxy)phenyl]ethanone; 1-[4-(3-tert-Butyl-4-hydroxyphenoxy)phenyl]ethan-1-one |
| 27757 | HVP | 4 | C6 H5 F O5 S2 | InChI=1S/C6H5FO5S2/c7-13( 8,9)5-3-1-2-4-6(5)14(10,1 1)12/h1-4H,(H,10,11,12); AFQCDYWSMCQAJJ-UHFFFAOYSA-N |
O[S](=O)(=O)c1ccccc1[S](F)(=O)=O; c1ccc( c(c1)S(=O)(=O)O)S(=O)(=O)F; c1(S(F)(=O)= O)c(S(=O)(O)=O)cccc1 |
2-(fluorosulfonyl)benzene-1-sulfonic acid |
| 27758 | HVQ | 2 | C5 H8 N S | InChI=1S/C5H7NS/c6-3-5-1- 2-7-4-5/h1-2,4H,3,6H2/p+1; DUDAKCCDHRNMDJ-UHFFFAOYSA-O |
[NH3+]Cc1cscc1; c1cscc1C[NH3+] | thiophen-3-ylmethylazanium |
| 27759 | HVR | 1 | C17 H21 N5 O3 | InChI=1S/C17H21N5O3/c1-2- 13-14(15(18)22-17(19)21-1 3)24-10-5-11-25-16-12(7-4 -9-23)6-3-8-20-16/h3,6,8, 23H,2,5,9-11H2,1H3,(H4,18 ,19,21,22); GUCUKDRLSNCVFI-UHFFFAOYSA-N |
CCc1nc(N)nc(N)c1OCCCOc2ncccc2C#CCO; CCc1 c(c(nc(n1)N)N)OCCCOc2c(cccn2)C#CCO; CCc1 nc(N)nc(N)c1OCCCOc1ncccc1C#CCO |
3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}pyridin-3-yl)prop-2-yn-1-ol |
| 27760 | HVS | 9 | C13 H11 O4 | InChI=1S/C13H12O4/c1-9(8- 12(15)13(16)17)7-11(14)10 -5-3-2-4-6-10/h2-8,14H,1H 3,(H,16,17)/p-1/b9-8+,11- 7-; JCSKQBIZFFCCKU-UVTPKQPNSA-M |
C/C(=C\C(=O)C(=O)O)/C=C(/c1ccccc1)\[O-]; CC(\C=C([O-])\c1ccccc1)=C/C(=O)C(O)=O; C(/c1ccccc1)(=C\C(C)=[C@H]C(=O)C(O)=O)[O -]; CC(=CC(=O)C(=O)O)C=C(c1ccccc1)[O-]; CC(C=C([O-])c1ccccc1)=CC(=O)C(O)=O |
(1Z,3E)-5-carboxy-3-methyl-5-oxo-1-phenylpenta-1,3-dien-1-olate |
| 27761 | HVT CHEMBL4576166 |
3 | C32 H47 N3 O4 | InChI=1S/C32H47N3O4/c1-23 (2)31-32(39)33-19-13-9-7- 5-3-4-6-8-10-16-29(37)34- 27(28(36)22-30(38)35-31)2 1-24-17-18-25-14-11-12-15 -26(25)20-24/h11-12,14-15 ,17-18,20,23,27-28,31,36H ,3-10,13,16,19,21-22H2,1- 2H3,(H,33,39)(H,34,37)(H, 35,38)/t27-,28-,31-/m0/s1; YVZCVARIDAMNNV-QYDYLWNGSA-N |
CC(C)C1C(=O)NCCCCCCCCCCCC(=O)NC(C(CC(=O) N1)O)Cc2ccc3ccccc3c2; CC(C)[C@H]1C(=O)NC CCCCCCCCCCC(=O)N[C@H]([C@H](CC(=O)N1)O)C c2ccc3ccccc3c2; CC(C)[CH]1NC(=O)C[CH](O) [CH](Cc2ccc3ccccc3c2)NC(=O)CCCCCCCCCCCNC 1=O; CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc 2ccc3ccccc3c2)NC(=O)CCCCCCCCCCCNC1=O |
(3~{S},7~{S},8~{S})-8-(naphthalen-2-ylmethyl)-7-oxidanyl-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione |
| 27762 | HVU CHEMBL1371156 ZINC000000007339 |
1 | C14 H18 N2 O | InChI=1S/C14H18N2O/c1-16- 6-4-10(5-7-16)13-9-15-14- 3-2-11(17)8-12(13)14/h2-3 ,8-10,15,17H,4-7H2,1H3; WKNFADCGOAHBPG-UHFFFAOYSA-N |
CN1CCC(CC1)c2c[nH]c3c2cc(cc3)O; CN1CCC(C C1)c2c[nH]c3ccc(O)cc23 |
3-(1-methylpiperidin-4-yl)-1H-indol-5-ol |
| 27763 | HVV | 2 | C12 H19 N O3 | InChI=1S/C12H19NO3/c1-2-3 -4-5-6-7-8-12(16)10(14)9- 11(15)13-12/h2-3,5-6,10,1 4,16H,4,7-9H2,1H3,(H,13,1 5)/b3-2+,6-5+/t10-,12+/m0 /s1; VIMHNMLESUAQPL-JFDNTZKISA-N |
C/C=C/C/C=C/CC[C@]1([C@H](CC(=O)N1)O)O; CC=CCC=CCC[C]1(O)NC(=O)C[CH]1O; C\C=C\CC =[C@H]CCC1(NC(=O)CC1O)O; C\C=C\C\C=C\CC[ C@]1(O)NC(=O)C[C@@H]1O; CC=CCC=CCCC1(C(C C(=O)N1)O)O |
(4S,5R)-4,5-dihydroxy-5-[(3E,6E)-octa-3,6-dien-1-yl]pyrrolidin-2-one; cerulenin, bound form |
| 27764 | HVW | 3 | C24 H29 F3 N2 O3 S | InChI=1S/C24H29F3N2O3S/c1 -5-14-28-23(30)21(15-16(2 )3)29-22(24(25,26)27)19-8 -6-17(7-9-19)18-10-12-20( 13-11-18)33(4,31)32/h5-13 ,16,21-22,29H,1,14-15H2,2 -4H3,(H,28,30)/t21-,22-/m 0/s1; HWJULRRDJXNVSU-VXKWHMMOSA-N |
CC(C)C[C@@H](C(=O)NCC=C)N[C@@H](c1ccc(cc 1)c2ccc(cc2)S(=O)(=O)C)C(F)(F)F; CC(C)C[ C@H](N[C@@H](c1ccc(cc1)c2ccc(cc2)[S](C)( =O)=O)C(F)(F)F)C(=O)NCC=C; CC(C)CC(C(=O) NCC=C)NC(c1ccc(cc1)c2ccc(cc2)S(=O)(=O)C) C(F)(F)F; CC(C)C[CH](N[CH](c1ccc(cc1)c2c cc(cc2)[S](C)(=O)=O)C(F)(F)F)C(=O)NCC=C |
(2~{S})-4-methyl-~{N}-prop-2-enyl-2-[[(1~{S})-2,2,2-tris(fluoranyl)-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide |
| 27765 | HVX | 1 | C33 H33 N O4 | InChI=1S/C33H33NO4/c1-3-5 -17-38-29-16-9-21(18-22(4 -2)33(36)37)19-26(29)20-3 4-32(35)28-15-13-25-11-10 -23-7-6-8-24-12-14-27(28) 31(25)30(23)24/h6-16,19,2 2H,3-5,17-18,20H2,1-2H3,( H,34,35)(H,36,37)/t22-/m0 /s1; WSOVEWUQPNQRKQ-QFIPXVFZSA-N |
CCCCOc1ccc(cc1CNC(=O)c2ccc3ccc4cccc5c4c3 c2cc5)C[C@H](CC)C(=O)O; CCCCOc1ccc(C[CH] (CC)C(O)=O)cc1CNC(=O)c2ccc3ccc4cccc5ccc2 c3c45; CCCCOc1ccc(cc1CNC(=O)c2ccc3ccc4cc cc5c4c3c2cc5)CC(CC)C(=O)O; CCCCOc1ccc(C[ C@H](CC)C(O)=O)cc1CNC(=O)c2ccc3ccc4cccc5 ccc2c3c45 |
(2S)-2-[[4-butoxy-3-[(pyren-1-ylcarbonylamino)methyl]phenyl]methyl]butanoic acid |
| 27766 | HVY CHEMBL4548584 |
8 | C32 H35 Cl N8 O2 | InChI=1S/C32H35ClN8O2/c1- 4-28(42)36-26-10-5-6-11-2 7(26)37-30-24(31(43)38-29 -21(2)8-7-9-25(29)33)20-3 4-32(39-30)35-22-12-14-23 (15-13-22)41-18-16-40(3)1 7-19-41/h5-15,20H,4,16-19 H2,1-3H3,(H,36,42)(H,38,4 3)(H2,34,35,37,39); BHJOOAYUNMSUFJ-UHFFFAOYSA-N |
CCC(=O)Nc1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3)N 4CCN(CC4)C)C(=O)Nc5c(cccc5Cl)C; CCC(=O)N c1ccccc1Nc2nc(Nc3ccc(cc3)N4CCN(C)CC4)ncc 2C(=O)Nc5c(C)cccc5Cl; CN5CCN(c1ccc(cc1)N c2nc(c(cn2)C(=O)Nc3c(cccc3C)Cl)Nc4c(cccc 4)NC(=O)CC)CC5 |
N-(2-chloro-6-methylphenyl)-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-4-{[2-(propanoylamino)phenyl]amino}pyrimidine-5-carboxamide |
| 27767 | HVZ | 1 | C14 H17 Cl N4 O3 S | InChI=1S/C14H17ClN4O3S/c1 -14(2,23(21)22)13(20)16-7 -12-9-19(18-17-12)8-10-3- 5-11(15)6-4-10/h3-6,9,23H ,7-8H2,1-2H3,(H,16,20); WWIJWVXKLYGOJA-UHFFFAOYSA-N |
CC(C)(C(=O)NCc1cn(nn1)Cc2ccc(cc2)Cl)S(=O )=O; CC(C)(C(=O)NCc1cn(Cc2ccc(Cl)cc2)nn1 )[SH](=O)=O |
~{N}-[[1-[(4-chlorophenyl)methyl]-1,2,3-triazol-4-yl]methyl]-2-hydrosulfonyl-2-methyl-propanamide |
| 27768 | HW0 ZINC000095921091 |
4 | C21 H31 N5 O | InChI=1S/C21H31N5O/c1-15- 10-18(26-21(23)11-15)12-1 6-13-24-14-19(16)27-9-4-2 -3-6-17-7-5-8-20(22)25-17 /h5,7-8,10-11,16,19,24H,2 -4,6,9,12-14H2,1H3,(H2,22 ,25)(H2,23,26)/t16-,19+/m 1/s1; ISEYRPTZYRJQPZ-APWZRJJASA-N |
Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCCCCc3 cccc(n3)N; Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2 OCCCCCc3cccc(N)n3)c1; Cc1cc(N)nc(C[CH]2C NC[CH]2OCCCCCc3cccc(N)n3)c1; O(CCCCCc1nc (N)ccc1)C2C(CNC2)Cc3nc(N)cc(c3)C; Cc1cc( nc(c1)N)CC2CNCC2OCCCCCc3cccc(n3)N |
6-{[(3R,4R)-4-{[5-(6-aminopyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
| 27769 | HW1 ZINC000095921098 |
8 | C22 H33 N5 O | InChI=1S/C22H33N5O/c1-15- 8-18(26-21(23)10-15)6-4-3 -5-7-28-20-14-25-13-17(20 )12-19-9-16(2)11-22(24)27 -19/h8-11,17,20,25H,3-7,1 2-14H2,1-2H3,(H2,23,26)(H 2,24,27)/t17-,20+/m1/s1; WKAYHKZPKWNKSL-XLIONFOSSA-N |
Cc1cc(nc(c1)N)CCCCCO[C@H]2CNC[C@H]2Cc3cc (cc(n3)N)C; O(CCCCCc1nc(N)cc(c1)C)C2C(CN C2)Cc3nc(N)cc(c3)C; Cc1cc(N)nc(CCCCCO[CH ]2CNC[CH]2Cc3cc(C)cc(N)n3)c1; Cc1cc(N)nc (CCCCCO[C@H]2CNC[C@H]2Cc3cc(C)cc(N)n3)c1 ; Cc1cc(nc(c1)N)CCCCCOC2CNCC2Cc3cc(cc(n3 )N)C |
6-[5-({(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)pentyl]-4-methylpyridin-2-amine |
| 27770 | HW2 CHEMBL250450 DB12665 ZINC000004096845 |
3 | C21 H20 O12 | InChI=1S/C21H20O12/c22-6- 13-15(27)17(29)18(30)21(3 2-13)33-20-16(28)14-11(26 )4-8(23)5-12(14)31-19(20) 7-1-2-9(24)10(25)3-7/h1-5 ,13,15,17-18,21-27,29-30H ,6H2/t13-,15-,17+,18-,21+ /m1/s1; OVSQVDMCBVZWGM-QSOFNFLRSA-N |
c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)OC4 C(C(C(C(O4)CO)O)O)O)O)O; OC[CH]1O[CH](OC 2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[ CH](O)[CH](O)[CH]1O; c1cc(c(cc1C2=C(C(=O )c3c(cc(cc3O2)O)O)O[C@H]4[C@@H]([C@H]([C @@H]([C@H](O4)CO)O)O)O)O)O; OC[C@H]1O[C@ @H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c( O)c4)[C@H](O)[C@@H](O)[C@@H]1O |
isoquercetin |
| 27771 | HW3 | 2 | C26 H25 F2 N O5 | InChI=1S/C26H25F2NO5/c1-3 -18(26(31)32)12-16-4-10-2 3(33-2)21(13-16)25(30)29- 15-17-5-11-24(22(28)14-17 )34-20-8-6-19(27)7-9-20/h 4-11,13-14,18H,3,12,15H2, 1-2H3,(H,29,30)(H,31,32)/ t18-/m0/s1; FKBICARWJMAAKA-SFHVURJKSA-N |
CCC(Cc1ccc(c(c1)C(=O)NCc2ccc(c(c2)F)Oc3c cc(cc3)F)OC)C(=O)O; CC[C@@H](Cc1ccc(OC)c (c1)C(=O)NCc2ccc(Oc3ccc(F)cc3)c(F)c2)C(O )=O; CC[C@@H](Cc1ccc(c(c1)C(=O)NCc2ccc(c (c2)F)Oc3ccc(cc3)F)OC)C(=O)O; CC[CH](Cc1 ccc(OC)c(c1)C(=O)NCc2ccc(Oc3ccc(F)cc3)c( F)c2)C(O)=O |
(2S)-2-[[3-[[3-fluoranyl-4-(4-fluoranylphenoxy)phenyl]methylcarbamoyl]-4-methoxy-phenyl]methyl]butanoic acid |
| 27772 | HW4 ZINC000095921096 |
2 | C22 H30 F N3 O | InChI=1S/C22H30FN3O/c1-16 -10-20(26-22(24)11-16)13- 18-14-25-15-21(18)27-9-4- 2-3-6-17-7-5-8-19(23)12-1 7/h5,7-8,10-12,18,21,25H, 2-4,6,9,13-15H2,1H3,(H2,2 4,26)/t18-,21+/m0/s1; AQTALODLFZOZJL-GHTZIAJQSA-N |
Cc1cc(N)nc(C[CH]2CNC[CH]2OCCCCCc3cccc(F) c3)c1; Fc1cccc(c1)CCCCCOC2C(CNC2)Cc3nc(N )cc(c3)C; Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCC CCCc3cccc(F)c3)c1; Cc1cc(nc(c1)N)CC2CNCC 2OCCCCCc3cccc(c3)F; Cc1cc(nc(c1)N)C[C@H] 2CNC[C@H]2OCCCCCc3cccc(c3)F |
6-{[(3S,4S)-4-{[5-(3-fluorophenyl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
| 27773 | HW5 ZINC000095921095 |
2 | C22 H28 F N3 O | InChI=1S/C22H28FN3O/c1-16 -10-20(26-22(24)11-16)13- 18-14-25-15-21(18)27-9-4- 2-3-6-17-7-5-8-19(23)12-1 7/h3,5-8,10-12,18,21,25H, 2,4,9,13-15H2,1H3,(H2,24, 26)/b6-3+/t18-,21+/m0/s1; GPCIKCOFIVHWEN-KAMCARKFSA-N |
Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OCCCC=Cc3c ccc(c3)F; Fc1cccc(c1)\C=C\CCCOC2C(CNC2)C c3nc(N)cc(c3)C; Cc1cc(N)nc(C[CH]2CNC[CH] 2OCCCC=Cc3cccc(F)c3)c1; Cc1cc(nc(c1)N)CC 2CNCC2OCCCC=Cc3cccc(c3)F; Cc1cc(N)nc(C[C @H]2CNC[C@H]2OCCC\C=C\c3cccc(F)c3)c1 |
6-{[(3S,4S)-4-{[(4E)-5-(3-fluorophenyl)pent-4-en-1-yl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
| 27774 | HW6 ZINC000095921089 |
2 | C22 H29 Cl F N3 O | InChI=1S/C22H29ClFN3O/c1- 15-7-20(27-22(25)8-15)11- 17-13-26-14-21(17)28-6-4- 2-3-5-16-9-18(23)12-19(24 )10-16/h7-10,12,17,21,26H ,2-6,11,13-14H2,1H3,(H2,2 5,27)/t17-,21+/m1/s1; MZDDSPGKIFAODF-UTKZUKDTSA-N |
Cc1cc(nc(c1)N)CC2CNCC2OCCCCCc3cc(cc(c3)C l)F; Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCC CCCc3cc(cc(c3)Cl)F; Cc1cc(N)nc(C[C@@H]2C NC[C@@H]2OCCCCCc3cc(F)cc(Cl)c3)c1; Fc1cc (cc(Cl)c1)CCCCCOC2C(CNC2)Cc3nc(N)cc(c3)C ; Cc1cc(N)nc(C[CH]2CNC[CH]2OCCCCCc3cc(F) cc(Cl)c3)c1 |
6-{[(3R,4R)-4-{[5-(3-chloro-5-fluorophenyl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
| 27775 | HW7 ZINC000095921093 |
2 | C21 H27 Cl F N3 O2 | InChI=1S/C21H27ClFN3O2/c1 -14-6-18(26-21(24)7-14)8- 15-12-25-13-20(15)28-5-3- 2-4-27-19-10-16(22)9-17(2 3)11-19/h6-7,9-11,15,20,2 5H,2-5,8,12-13H2,1H3,(H2, 24,26)/t15-,20+/m1/s1; AXHBVFDWXKWFTE-QRWLVFNGSA-N |
Cc1cc(nc(c1)N)CC2CNCC2OCCCCOc3cc(cc(c3)C l)F; Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCCCO c3cc(F)cc(Cl)c3)c1; Cc1cc(nc(c1)N)C[C@@H ]2CNC[C@@H]2OCCCCOc3cc(cc(c3)Cl)F; Cc1cc (N)nc(C[CH]2CNC[CH]2OCCCCOc3cc(F)cc(Cl)c 3)c1; Fc3cc(OCCCCOC1C(CNC1)Cc2nc(N)cc(c2 )C)cc(Cl)c3 |
6-({(3R,4R)-4-[4-(3-chloro-5-fluorophenoxy)butoxy]pyrrolidin-3-yl}methyl)-4-methylpyridin-2-amine |
| 27776 | HW8 ZINC000095921092 |
8 | C21 H30 N4 O | InChI=1S/C21H30N4O/c1-16- 11-19(25-21(22)12-16)13-1 7-14-23-15-20(17)26-10-6- 2-3-7-18-8-4-5-9-24-18/h4 -5,8-9,11-12,17,20,23H,2- 3,6-7,10,13-15H2,1H3,(H2, 22,25)/t17-,20+/m1/s1; CSFKTRORRCGDRY-XLIONFOSSA-N |
Cc1cc(N)nc(C[CH]2CNC[CH]2OCCCCCc3ccccn3) c1; Cc1cc(nc(c1)N)CC2CNCC2OCCCCCc3ccccn3 ; Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCCCC c3ccccn3; O(CCCCCc1ncccc1)C2C(CNC2)Cc3nc (N)cc(c3)C; Cc1cc(N)nc(C[C@@H]2CNC[C@@H] 2OCCCCCc3ccccn3)c1 |
4-methyl-6-{[(3R,4R)-4-{[5-(pyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine |
| 27777 | HW9 ZINC000095921163 |
10 | C22 H32 N4 O | InChI=1S/C22H32N4O/c1-16- 7-8-25-19(10-16)6-4-3-5-9 -27-21-15-24-14-18(21)13- 20-11-17(2)12-22(23)26-20 /h7-8,10-12,18,21,24H,3-6 ,9,13-15H2,1-2H3,(H2,23,2 6)/t18-,21+/m1/s1; ZWYPXJQSZOXLSP-NQIIRXRSSA-N |
O(CCCCCc1nccc(c1)C)C2C(CNC2)Cc3nc(N)cc(c 3)C; Cc1ccnc(c1)CCCCCOC2CNCC2Cc3cc(cc(n3 )N)C; Cc1ccnc(CCCCCO[C@H]2CNC[C@H]2Cc3cc (C)cc(N)n3)c1; Cc1ccnc(c1)CCCCCO[C@H]2CN C[C@H]2Cc3cc(cc(n3)N)C; Cc1ccnc(CCCCCO[C H]2CNC[CH]2Cc3cc(C)cc(N)n3)c1 |
4-methyl-6-{[(3R,4R)-4-{[5-(4-methylpyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine |
| 27778 | HWA CHEMBL4170746 |
1 | C7 H7 N O4 | InChI=1S/C7H7NO4/c1-3-2-4 (9)6(10)5(8-3)7(11)12/h2, 10H,1H3,(H,8,9)(H,11,12); XNWQBUPQWNNJAL-UHFFFAOYSA-N |
CC1=CC(=O)C(=C(N1)C(O)=O)O; CC1=CC(=O)C( =C(N1)C(=O)O)O; OC(=O)C=1NC(C)=CC(C=1O)= O |
3-hydroxy-6-methyl-4-oxo-1,4-dihydropyridine-2-carboxylic acid |
| 27779 | HWB CHEMBL404515 ZINC000003775158 |
2 | C15 H11 O6 | InChI=1S/C15H10O6/c16-8-4 -11(18)9-6-13(20)15(21-14 (9)5-8)7-1-2-10(17)12(19) 3-7/h1-6H,(H4-,16,17,18,1 9,20)/p+1; VEVZSMAEJFVWIL-UHFFFAOYSA-O |
c1cc(c(cc1c2c(cc3c(cc(cc3[o+]2)O)O)O)O)O ; Oc1cc(O)c2cc(O)c([o+]c2c1)c3ccc(O)c(O) c3 |
cyanidin |
| 27780 | HWC CHEMBL5284806 ZINC000044682116 |
2 | C6 H7 Br N2 O | InChI=1S/C6H7BrN2O/c1-9-3 -4(7)2-5(8)6(9)10/h2-3H,8 H2,1H3; KRUDZWOELKQDJW-UHFFFAOYSA-N |
CN1C=C(C=C(C1=O)N)Br; CN1C=C(Br)C=C(N)C1 =O |
3-azanyl-5-bromanyl-1-methyl-pyridin-2-one |
| 27781 | HWD CHEMBL122005 DB04129 ZINC000000901774 |
1 | C7 H9 N3 O4 | InChI=1S/C7H9N3O4/c8-4(6( 12)13)3-10-2-1-5(11)9-7(1 0)14/h1-2,4H,3,8H2,(H,12, 13)(H,9,11,14)/t4-/m0/s1; FACUYWPMDKTVFU-BYPYZUCNSA-N |
N[CH](CN1C=CC(=O)NC1=O)C(O)=O; C1=CN(C(= O)NC1=O)C[C@@H](C(=O)O)N; O=C(O)C(N)CN1C =CC(=O)NC1=O; C1=CN(C(=O)NC1=O)CC(C(=O)O )N; N[C@@H](CN1C=CC(=O)NC1=O)C(O)=O |
2-AMINO-3-(2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID; WILLARDIINE |
| 27782 | HWE CHEMBL4576319 |
2 | C28 H45 N3 O4 | InChI=1S/C28H45N3O4/c1-21 (2)27-28(35)29-18-14-9-7- 5-3-4-6-8-13-17-25(33)30- 23(24(32)20-26(34)31-27)1 9-22-15-11-10-12-16-22/h1 0-12,15-16,21,23-24,27,32 H,3-9,13-14,17-20H2,1-2H3 ,(H,29,35)(H,30,33)(H,31, 34)/t23-,24-,27-/m0/s1; FTRRUFDJLIEMLS-DPZBCOQUSA-N |
CC(C)C1C(=O)NCCCCCCCCCCCC(=O)NC(C(CC(=O) N1)O)Cc2ccccc2; CC(C)[C@H]1C(=O)NCCCCCCC CCCCC(=O)N[C@H]([C@H](CC(=O)N1)O)Cc2cccc c2; CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2 ccccc2)NC(=O)CCCCCCCCCCCNC1=O; CC(C)[CH] 1NC(=O)C[CH](O)[CH](Cc2ccccc2)NC(=O)CCCC CCCCCCCNC1=O |
(3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione |
| 27783 | HWF CHEMBL5996406 |
2 | C13 H17 N O2 | InChI=1S/C13H17NO2/c15-13 (16)12(11-6-7-14-9-11)8-1 0-4-2-1-3-5-10/h1-5,11-12 ,14H,6-9H2,(H,15,16)/t11- ,12-/m0/s1; OSTNIMGVYREMID-RYUDHWBXSA-N |
OC(=O)[CH](Cc1ccccc1)[CH]2CCNC2; OC(=O)[ C@@H](Cc1ccccc1)[C@H]2CCNC2; c1ccc(cc1)C [C@@H]([C@H]2CCNC2)C(=O)O; O=C(O)C(Cc1cc ccc1)C1CCNC1; c1ccc(cc1)CC(C2CCNC2)C(=O) O |
(2S)-3-phenyl-2-[(3R)-pyrrolidin-3-yl]propanoic acid; LY3353871 |
| 27784 | HWG CHEMBL254520 DB07929 ZINC000006521894 |
1 | C23 H28 N2 O4 | InChI=1S/C23H28N2O4/c1-14 -11-15(2)13-17(12-14)22(2 7)25(23(4,5)6)24-21(26)18 -7-8-19-20(16(18)3)29-10- 9-28-19/h7-8,11-13H,9-10H 2,1-6H3,(H,24,26); JGJACZABNQGPMT-UHFFFAOYSA-N |
Cc1cc(cc(c1)C(=O)N(C(C)(C)C)NC(=O)c2ccc3 c(c2C)OCCO3)C; O=C(c1cc(cc(c1)C)C)N(NC(= O)c3ccc2OCCOc2c3C)C(C)(C)C; Cc1cc(C)cc(c 1)C(=O)N(NC(=O)c2ccc3OCCOc3c2C)C(C)(C)C |
N-(TERT-BUTYL)-3,5-DIMETHYL-N'-[(5-METHYL-2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)CARBONYL]BENZOHYDRAZIDE; 3,5-DIMETHYL-BENZOIC ACID N-TERT-BUTYL-N'-(5-METHYL-2,3-DIHYDRO-BENZO[1,4]DIOXINE-6-CARBONYL)-HYDRAZIDE; BYI6830 |
| 27785 | HWH CHEMBL284521 ZINC000000077351 |
12 | C12 H13 F N2 O | InChI=1S/C12H13FN2O/c1-8( 16)14-5-4-9-7-15-12-3-2-1 0(13)6-11(9)12/h2-3,6-7,1 5H,4-5H2,1H3,(H,14,16); UDLASALUJLTGJV-UHFFFAOYSA-N |
CC(=O)NCCc1c[nH]c2c1cc(cc2)F; CC(=O)NCCc 1c[nH]c2ccc(F)cc12 |
~{N}-[2-(5-fluoranyl-1~{H}-indol-3-yl)ethyl]ethanamide |
| 27786 | HWI | 1 | C20 H27 N5 O4 | InChI=1S/C20H27N5O4/c1-3- 14-17(18(21)24-20(22)23-1 4)29-8-4-7-28-16-9-12(2)5 -6-15(16)25-10-13(11-25)1 9(26)27/h5-6,9,13H,3-4,7- 8,10-11H2,1-2H3,(H,26,27) (H4,21,22,23,24); QAGOTVUCIFWFPR-UHFFFAOYSA-N |
CCc1nc(N)nc(N)c1OCCCOc2cc(C)ccc2N3CC(C3) C(O)=O; CCc1nc(N)nc(N)c1OCCCOc1cc(C)ccc1 N1CC(C1)C(=O)O; CCc1c(c(nc(n1)N)N)OCCCOc 2cc(ccc2N3CC(C3)C(=O)O)C |
1-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}-4-methylphenyl)azetidine-3-carboxylic acid |
| 27787 | HWJ CHEMBL4555466 |
1 | C14 H11 N5 O4 | InChI=1S/C14H11N5O4/c1-6- 4-7(13-16-18-19-17-13)2-3 -8(6)9-5-10(20)12(21)11(1 5-9)14(22)23/h2-5,21H,1H3 ,(H,15,20)(H,22,23)(H,16, 17,18,19); XJHIKUWFTOCIRC-UHFFFAOYSA-N |
O=C(O)C=1NC(=CC(C=1O)=O)c2ccc(cc2C)c3nnn n3; Cc1cc(ccc1C2=CC(=O)C(=C(N2)C(=O)O)O) c3[nH]nnn3; Cc1cc(ccc1C2=CC(=O)C(=C(N2)C (O)=O)O)c3[nH]nnn3 |
3-hydroxy-6-[2-methyl-4-(1H-tetrazol-5-yl)phenyl]-4-oxo-1,4-dihydropyridine-2-carboxylic acid |
| 27788 | HWK | 1 | C16 H14 O4 | InChI=1S/C16H14O4/c17-16( 18)12-6-2-1-5-11(12)9-10- 15-19-13-7-3-4-8-14(13)20 -15/h1-8,15H,9-10H2,(H,17 ,18); FPSRKTHSSUQHQJ-UHFFFAOYSA-N |
c1ccc(c(c1)CCC2Oc3ccccc3O2)C(=O)O; OC(=O )c1ccccc1CCC2Oc3ccccc3O2 |
2-[2-(1,3-benzodioxol-2-yl)ethyl]benzoic acid |
| 27789 | HWL CHEMBL1493 DB01148 ZINC000000608382 |
3 | C24 H25 N O4 | InChI=1S/C24H25NO4/c1-17- 21(26)19-11-8-12-20(23(19 )29-22(17)18-9-4-2-5-10-1 8)24(27)28-16-15-25-13-6- 3-7-14-25/h2,4-5,8-12H,3, 6-7,13-16H2,1H3; SPIUTQOUKAMGCX-UHFFFAOYSA-N |
CC1=C(Oc2c(cccc2C1=O)C(=O)OCCN3CCCCC3)c4 ccccc4; CC1=C(Oc2c(cccc2C(=O)OCCN3CCCCC3 )C1=O)c4ccccc4 |
Flavoxate; 2-piperidin-1-ylethyl 3-methyl-4-oxidanylidene-2-phenyl-chromene-8-carboxylate |
| 27790 | HWM CHEMBL4531327 |
1 | C13 H11 N5 O2 | InChI=1S/C13H11N5O2/c1-8- 6-11(19)12(20)7-18(8)10-4 -2-9(3-5-10)13-14-16-17-1 5-13/h2-7,20H,1H3,(H,14,1 5,16,17); OLTCPYAKGLAHBM-UHFFFAOYSA-N |
n1nnnc1c2ccc(cc2)N3C(=CC(C(=C3)O)=O)C; C C1=CC(=O)C(=CN1c2ccc(cc2)c3[nH]nnn3)O |
5-hydroxy-2-methyl-1-[4-(1H-tetrazol-5-yl)phenyl]pyridin-4(1H)-one |
| 27791 | HWN | 1 | C20 H30 N6 S | InChI=1S/C20H30N6S/c1-20( 2,3)16-12-15-17(27-16)18( 25(5)10-7-9-21)23-19(22-1 5)26(6)14-8-11-24(4)13-14 /h12,14H,7-8,10-11,13H2,1 -6H3/t14-/m0/s1; IIIBKWKCKFKYOT-AWEZNQCLSA-N |
CC(C)(C)c1cc2c(s1)c(nc(n2)N(C)[C@H]3CCN( C3)C)N(C)CCC#N; CN1CC[CH](C1)N(C)c2nc3cc (sc3c(n2)N(C)CCC#N)C(C)(C)C; CN1CC[C@@H] (C1)N(C)c2nc3cc(sc3c(n2)N(C)CCC#N)C(C)(C )C; CC(C)(C)c1cc2c(s1)c(nc(n2)N(C)C3CCN( C3)C)N(C)CCC#N |
3-[[6-tert-butyl-2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile |
| 27792 | HWO | 2 | C28 H34 O15 | InChI=1S/C28H34O15/c1-10- 21(33)23(35)25(37)27(39-1 0)43-26-24(36)22(34)19(9- 29)42-28(26)40-12-6-14(31 )20-15(32)8-17(41-18(20)7 -12)11-3-4-16(38-2)13(30) 5-11/h3-7,10,17,19,21-31, 33-37H,8-9H2,1-2H3/t10-,1 7+,19-,21-,22+,23+,24+,25 +,26+,27+,28-/m0/s1; ARGKVCXINMKCAZ-LIVPLLNOSA-N |
COc1ccc(cc1O)[C@H]2CC(=O)c3c(O)cc(O[C@H] 4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O[C@ H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc 3O2; CC1C(C(C(C(O1)OC2C(C(C(OC2Oc3cc(c4c (c3)OC(CC4=O)c5ccc(c(c5)O)OC)O)CO)O)O)O) O)O; C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1) O[C@@H]2[C@@H]([C@@H]([C@@H](O[C@@H]2Oc3 cc(c4c(c3)O[C@H](CC4=O)c5ccc(c(c5)O)OC)O )CO)O)O)O)O)O; COc1ccc(cc1O)[CH]2CC(=O)c 3c(O)cc(O[CH]4O[CH](CO)[CH](O)[CH](O)[CH ]4O[CH]5O[CH](C)[CH](O)[CH](O)[CH]5O)cc3 O2 |
(2R)-7-[(2R,3R,4R,5S,6S)-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(4-methoxy-3-oxidanyl-phenyl)-5-oxidanyl-2,3-dihydrochromen-4-one |
| 27793 | HWP CHEMBL4526394 |
8 | C39 H79 N2 O6 P | InChI=1S/C39H79N2O6P/c1-6 -8-10-12-14-16-18-20-22-2 4-26-28-30-32-38(42)37(36 -47-48(44,45)46-35-34-41( 3,4)5)40-39(43)33-31-29-2 7-25-23-21-19-17-15-13-11 -9-7-2/h30,32,37-38,42H,6 -29,31,33-36H2,1-5H3,(H-, 40,43,44,45)/b32-30+/t37- ,38+/m0/s1; RWKUXQNLWDTSLO-GWQJGLRPSA-N |
CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-] )OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCC C)O; CCCCCCCCCCCCCCCC(=O)N[CH](CO[P]([O- ])(=O)OCC[N+](C)(C)C)[CH](O)C=CCCCCCCCCC CCCC; CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[P]( [O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCC CCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)NC(COP(= O)([O-])OCC[N+](C)(C)C)C(C=CCCCCCCCCCCCC C)O |
[(E,2S,3R)-2-(hexadecanoylamino)-3-oxidanyl-octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate; N-Palmitoylsphingomyelin |
| 27794 | HWQ CHEMBL4638689 |
2 | C16 H22 N6 S | InChI=1S/C16H22N6S/c1-21( 10-3-7-17)15-14-13(6-11-2 3-14)19-16(20-15)22(2)12- 4-8-18-9-5-12/h6,11-12,18 H,3-5,8-10H2,1-2H3; ZZVMFUZVPCVUGH-UHFFFAOYSA-N |
CN(CCC#N)c1c2c(ccs2)nc(n1)N(C)C3CCNCC3; CN(CCC#N)c1nc(nc2ccsc12)N(C)C3CCNCC3 |
3-[methyl-[2-[methyl(piperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]propanenitrile |
| 27795 | HWR | 2 | C27 H34 O14 | InChI=1S/C27H34O14/c1-10- 20(32)22(34)24(36)26(37-1 0)41-25-23(35)21(33)18(9- 28)40-27(25)38-13-6-14(30 )19-15(31)8-16(39-17(19)7 -13)11-2-4-12(29)5-3-11/h 2-7,10,15-16,18,20-36H,8- 9H2,1H3/t10-,15-,16-,18+, 20+,21+,22-,23+,24-,25-,2 6+,27-/m1/s1; AFQQXXZQSJSQTD-REMLSPIZSA-N |
CC1C(C(C(C(O1)OC2C(C(C(OC2Oc3cc(c4c(c3)O C(CC4O)c5ccc(cc5)O)O)CO)O)O)O)O)O; C[C@@ H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2 [C@H]([C@H]([C@@H](O[C@H]2Oc3cc(c4c(c3)O [C@H](C[C@H]4O)c5ccc(cc5)O)O)CO)O)O)O)O) O; C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH]( CO)O[CH]2Oc3cc(O)c4[CH](O)C[CH](Oc4c3)c5 ccc(O)cc5)[CH](O)[CH](O)[CH]1O; C[C@H]1O [C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](C O)O[C@H]2Oc3cc(O)c4[C@H](O)C[C@@H](Oc4c3 )c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O |
(2S,3R,4R,5R,6R)-2-[(2S,3R,4S,5R,6S)-6-(hydroxymethyl)-2-[[(2R,4R)-2-(4-hydroxyphenyl)-4,5-bis(oxidanyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-methyl-oxane-3,4,5-triol |
| 27796 | HWS | 1 | C35 H53 Fe N6 O13 | InChI=1S/C35H53N6O13.Fe/c 1-23(11-17-42)20-30(45)39 (51)14-5-8-27-33(48)38-28 (34(49)37-27)9-6-15-40(52 )32(47)22-25(3)13-19-54-3 5(50)29(36-26(4)44)10-7-1 6-41(53)31(46)21-24(2)12- 18-43;/h20-22,27-29,42-43 H,5-19H2,1-4H3,(H,36,44)( H,37,49)(H,38,48);/q-3;+3 /b23-20+,24-21+,25-22+;/t 27-,28-,29-;/m0./s1; FQIVLXIUJLOKPL-DWZMLRRXSA-N |
CC(=O)N[C@H]1CCC[N@@](O[Fe]2O[N@](CCC[C@ @H]3NC(=O)[C@H](CCC[N@](O2)C(=O)/C=C(C)/ CCOC1=O)NC3=O)C(=O)\C=C(/C)CCO)C(=O)/C=C (C)/CCO; CC1=CC2=O[Fe]345(O=C(N(O3)CCCC6 C(=O)NC(CCCN2O4)C(=O)N6)C=C(C)CCO)O=C(N( O5)CCCC(C(=O)OCC1)NC(=O)C)C=C(C)CCO; CC( =O)N[CH]1CCC[N](O[Fe]2O[N](CCC[CH]3NC(=O )[CH](CCC[N](O2)C(=O)C=C(C)CCOC1=O)NC3=O )C(=O)C=C(C)CCO)C(=O)C=C(C)CCO; C/C/1=C\ C2=O[Fe]345(O=C(N(O3)CCC[C@H]6C(=O)N[C@@ H](CCCN2O4)C(=O)N6)/C=C(\C)/CCO)O=C(N(O5 )CCC[C@@H](C(=O)OCC1)NC(=O)C)/C=C(\C)/CC O; C6(C1NC(=O)C(CCCN3O[Fe]245(ON(CCC1)C( \C=C(/C)CCO)=O2)O=C(N(CCCC(C(OCCC(=CC3=O 4)C)=O)NC(C)=O)O5)[C@H]=C(CCO)C)N6)=O |
COPROGEN; {5-[(hydroxy-kappaO){3-[5-(3-{(hydroxy-kappaO)[5-hydroxy-3-methyl-1-(oxo-kappaO)pent-2-en-1-yl]amino}propyl)-3,6-dioxopiperazin-2-yl]propyl}amino]-3-methyl-5-(oxo-kappaO)pent-3-en-1-yl N~2~-acetyl-N~5~-hydroxy-kappaO-N~5~-[5-hydroxy-3-methyl-1-(oxo-kappaO)pent-2-en-1-yl]-L-ornithinatato(3-)}iron |
| 27797 | HWT CHEMBL4649163 |
1 | C16 H24 N6 S | InChI=1S/C16H24N6S/c1-20( 2)9-6-11-22(4)16-18-13-7- 12-23-14(13)15(19-16)21(3 )10-5-8-17/h7,12H,5-6,9-1 1H2,1-4H3; JNFSCEZOWFOZJC-UHFFFAOYSA-N |
CN(C)CCCN(C)c1nc2ccsc2c(n1)N(C)CCC#N | 3-[[2-[3-(dimethylamino)propyl-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile |
| 27798 | HWU | 6 | C17 H27 N3 O16 P2 S | InChI=1S/C17H27N3O16P2S/c 1-6(22)18-10-13(26)12(25) 8(4-21)39-16(10)35-38(31, 32)36-37(29,30)33-5-7-11( 24)14(27)15(34-7)20-3-2-9 (23)19-17(20)28/h2-3,7-8, 10-16,21,24-27H,4-5H2,1H3 ,(H,18,22)(H,29,30)(H,31, 32)(H,19,23,28)/t7-,8-,10 -,11-,12+,13-,14-,15-,16? /m1/s1; JPRVHSQHWXZSNC-KZEZZKTRSA-N |
O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP (=O)(OC3SC(C(O)C(O)C3NC(=O)C)CO)O)O; CC( =O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)S [C@H]1O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@ H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O; CC( =O)N[CH]1[CH](O)[CH](O)[CH](CO)S[CH]1O[P ](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[ CH]2O)N3C=CC(=O)NC3=O; CC(=O)N[C@@H]1[C@ H]([C@H]([C@H](S[C@@H]1OP(=O)(O)OP(=O)(O )OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(= O)NC3=O)O)O)CO)O)O; CC(=O)NC1C(C(C(SC1OP (=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)N C3=O)O)O)CO)O)O |
(2R,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate; URIDINE DIPHOSPHO-5-THIO-N-ACETYLGALACTOSAMINE |
| 27799 | HWV CHEMBL4297454 DB19199 |
8 | C28 H30 F N3 O4 | InChI=1S/C28H30FN3O4/c1-7 -30-26(33)22-13-20-21(14- 32(6)27(34)24(20)31-22)19 -12-17(28(4,5)35)8-9-23(1 9)36-25-15(2)10-18(29)11- 16(25)3/h8-14,31,35H,7H2, 1-6H3,(H,30,33); OEDSFMUSNZDJFD-UHFFFAOYSA-N |
CCNC(=O)c1cc2c([nH]1)C(=O)N(C=C2c3cc(ccc 3Oc4c(cc(cc4C)F)C)C(C)(C)O)C; N2(C)C=C(c 1cc(C(NCC)=O)nc1C2=O)c3cc(C(C)(O)C)ccc3O c4c(cc(F)cc4C)C; CCNC(=O)c1[nH]c2C(=O)N( C)C=C(c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O )c2c1 |
N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide |
| 27800 | HWW CHEMBL4637611 |
2 | C20 H32 N6 S | InChI=1S/C20H32N6S/c1-20( 2,3)16-14-15-17(27-16)18( 25(6)12-8-10-21)23-19(22- 15)26(7)13-9-11-24(4)5/h1 4H,8-9,11-13H2,1-7H3; IEVFUBDHAUXBHH-UHFFFAOYSA-N |
CN(C)CCCN(C)c1nc2cc(sc2c(n1)N(C)CCC#N)C( C)(C)C; CC(C)(C)c1cc2c(s1)c(nc(n2)N(C)CC CN(C)C)N(C)CCC#N |
3-[[6-~{tert}-butyl-2-[3-(dimethylamino)propyl-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile |