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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 15401 | A1EBI | 0 | C19 H13 F2 N5 O3 | InChI=1S/C19H13F2N5O3/c20 -12-4-10(5-13(21)18(12)27 )6-15-19(28)26(16(25-15)7 -24-29)8-11-2-1-3-14-17(1 1)23-9-22-14/h1-7,9,27,29 H,8H2,(H,22,23)/b15-6-,24 -7+; MWUNZPXNBRYTBM-LSGIWYNDSA-N |
ON=CC1=NC(=Cc2cc(F)c(O)c(F)c2)C(=O)N1Cc3 cccc4nc[nH]c34; c1cc(c2c(c1)nc[nH]2)CN3C (=N/C(=C\c4cc(c(c(c4)F)O)F)/C3=O)/C=N/O; c1cc(c2c(c1)nc[nH]2)CN3C(=NC(=Cc4cc(c(c (c4)F)O)F)C3=O)C=NO; O\N=C\C1=NC(=C/c2cc (F)c(O)c(F)c2)\C(=O)N1Cc3cccc4nc[nH]c34 |
(5Z)-3-(3H-benzimidazol-4-ylmethyl)-5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-2-[(E)-hydroxyiminomethyl]imidazol-4-one |
| 15402 | A1EBJ | 4 | C11 H15 N O | InChI=1S/C11H15NO/c1-8(2) 12-11(13)10-6-4-9(3)5-7-1 0/h4-8H,1-3H3,(H,12,13); LFFFXNFXLRVMDX-UHFFFAOYSA-N |
Cc1ccc(cc1)C(=O)NC(C)C; CC(C)NC(=O)c1ccc (C)cc1 |
4-methyl-~{N}-propan-2-yl-benzamide |
| 15403 | A1EBK | 1 | C28 H28 F3 N3 O4 | InChI=1S/C28H28F3N3O4/c1- 36-25-13-19-9-10-34-16-20 -11-21(6-5-18(20)12-24(34 )23(19)14-26(25)37-2)33-2 7(35)32-15-17-3-7-22(8-4- 17)38-28(29,30)31/h3-8,11 ,13-14,24H,9-10,12,15-16H 2,1-2H3,(H2,32,33,35)/t24 -/m1/s1; QLVMEJODLSQJTN-XMMPIXPASA-N |
COc1cc2CCN3Cc4cc(NC(=O)NCc5ccc(OC(F)(F)F )cc5)ccc4C[CH]3c2cc1OC; COc1cc2CCN3Cc4cc (NC(=O)NCc5ccc(OC(F)(F)F)cc5)ccc4C[C@@H] 3c2cc1OC; COc1cc2c(cc1OC)[C@H]3Cc4ccc(cc 4CN3CC2)NC(=O)NCc5ccc(cc5)OC(F)(F)F; COc 1cc2c(cc1OC)C3Cc4ccc(cc4CN3CC2)NC(=O)NCc 5ccc(cc5)OC(F)(F)F |
1-[(13~{a}~{R})-2,3-dimethoxy-6,8,13,13~{a}-tetrahydro-5~{H}-isoquinolino[3,2-a]isoquinolin-10-yl]-3-[[4-(trifluoromethyloxy)phenyl]methyl]urea |
| 15404 | A1EBL CHEMBL235672 |
4 | C10 H18 O | InChI=1S/C10H18O/c1-5-10( 4,11)8-6-7-9(2)3/h5,7,11H ,1,6,8H2,2-4H3/t10-/m0/s1; CDOSHBSSFJOMGT-JTQLQIEISA-N |
CC(=CCC[C@](C)(C=C)O)C; CC(C)=CCC[C](C)( O)C=C; CC(=CCCC(C)(C=C)O)C; CC(C)=CCC[C@ @](C)(O)C=C |
(3~{R})-3,7-dimethylocta-1,6-dien-3-ol; Linalool, (-)- |
| 15405 | A1EBM | 8 | C10 H18 O | InChI=1S/C10H18O/c1-8(2)5 -6-10(7-11)9(3)4/h6-9H,5H 2,1-4H3/b10-6+; IOLQAHFPDADCHJ-UXBLZVDNSA-N |
CC(C)C\C=C(C=O)\C(C)C; CC(C)CC=C(C=O)C(C )C; CC(C)C/C=C(\C=O)/C(C)C |
(~{Z})-5-methyl-2-propan-2-yl-hex-2-enal |
| 15406 | A1EBN | 1 | C11 H9 Cl N S2 | InChI=1S/C11H9ClNS2/c12-9 -3-1-8(2-4-9)10-7-15-11-1 3(10)5-6-14-11/h1-4,7H,5- 6H2/q+1; XBGDFKDRBGVDQS-UHFFFAOYSA-N |
c1cc(ccc1c2csc3[n+]2CCS3)Cl; Clc1ccc(cc1 )c2csc3SCC[n+]23 |
3-(4-chlorophenyl)-5,6-dihydro-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium; Enamine_000825 |
| 15407 | A1EBO CHEMBL1625003 |
1 | C17 H14 N O | InChI=1S/C17H14NO/c19-17( 15-7-2-1-3-8-15)13-18-11- 10-14-6-4-5-9-16(14)12-18 /h1-12H,13H2/q+1; LIAJGECMVWAMNA-UHFFFAOYSA-N |
c1ccc(cc1)C(=O)C[n+]2ccc3ccccc3c2; O=C(C [n+]1ccc2ccccc2c1)c3ccccc3 |
2-isoquinolin-2-ium-2-yl-1-phenyl-ethanone; SR-01000389062 |
| 15408 | A1EBP CHEMBL508326 |
1 | C11 H18 N2 O2 | InChI=1S/C11H18N2O2/c1-7( 2)6-8-11(15)13-5-3-4-9(13 )10(14)12-8/h7-9H,3-6H2,1 -2H3,(H,12,14)/t8-,9-/m0/ s1; SZJNCZMRZAUNQT-IUCAKERBSA-N |
CC(C)C[CH]1NC(=O)[CH]2CCCN2C1=O; CC(C)C[ C@@H]1NC(=O)[C@@H]2CCCN2C1=O; CC(C)C[C@H ]1C(=O)N2CCC[C@H]2C(=O)N1; CC(C)CC1C(=O) N2CCCC2C(=O)N1 |
(3~{S},8~{a}~{S})-3-(2-methylpropyl)-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione; Cyclo(L-Leu-L-Pro) |
| 15409 | A1EBQ CHEMBL1797870 |
4 | C10 H11 N O | InChI=1S/C10H11NO/c1-11-1 0(12)8-7-9-5-3-2-4-6-9/h2 -8H,1H3,(H,11,12)/b8-7+; JNXLTSSPACJLEG-BQYQJAHWSA-N |
CNC(=O)\C=C\c1ccccc1; CNC(=O)C=Cc1ccccc1 ; CNC(=O)/C=C/c1ccccc1 |
(~{E})-~{N}-methyl-3-phenyl-prop-2-enamide |
| 15410 | A1EBR | 1 | C18 H19 N O5 S2 | InChI=1S/C18H19NO5S2/c1-2 4-18(21)7-6-17(20)19(14-8 -9-26(22,23)12-14)11-15-1 0-13-4-2-3-5-16(13)25-15/ h2-7,10,14H,8-9,11-12H2,1 H3/t14-/m1/s1; RLOKDNWQTNKEOK-CQSZACIVSA-N |
COC(=O)\C=C/C(=O)N(Cc1sc2ccccc2c1)[C@H]3 CC[S](=O)(=O)C3; COC(=O)C=CC(=O)N(Cc1cc2 ccccc2s1)C3CCS(=O)(=O)C3; COC(=O)C=CC(=O )N(Cc1sc2ccccc2c1)[CH]3CC[S](=O)(=O)C3; COC(=O)/C=C\C(=O)N(Cc1cc2ccccc2s1)[C@H]3 CCS(=O)(=O)C3 |
methyl (~{Z})-4-[1-benzothiophen-2-ylmethyl-[(3~{S})-1,1-bis(oxidanylidene)thiolan-3-yl]amino]-4-oxidanylidene-but-2-enoate |
| 15411 | A1EBS | 2 | C11 H15 F2 N O3 | InChI=1S/C11H15F2NO3/c1-1 7-10(16)3-2-9(15)14-8-4-6 -11(12,13)7-5-8/h2-3,8H,4 -7H2,1H3,(H,14,15)/b3-2-; SXVXXBDPAMYDMT-IHWYPQMZSA-N |
COC(=O)C=CC(=O)NC1CCC(CC1)(F)F; COC(=O)\ C=C/C(=O)NC1CCC(F)(F)CC1; COC(=O)C=CC(=O )NC1CCC(F)(F)CC1; COC(=O)/C=C\C(=O)NC1CC C(CC1)(F)F |
methyl (~{Z})-4-[[4,4-bis(fluoranyl)cyclohexyl]amino]-4-oxidanylidene-but-2-enoate |
| 15412 | A1EBT CHEMBL1234973 |
2 | C17 H23 N O3 | InChI=1S/C17H23NO3/c1-18- 13-7-8-14(18)10-15(9-13)2 1-17(20)16(11-19)12-5-3-2 -4-6-12/h2-6,13-16,19H,7- 11H2,1H3/t13-,14+,15-,16- /m1/s1; RKUNBYITZUJHSG-QKPAOTATSA-N |
CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3; CN1[ CH]2CC[CH]1C[CH](C2)OC(=O)[CH](CO)c3cccc c3; CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H]( CO)c3ccccc3; CN1[C@@H]2CC[C@H]1C[C@@H](C 2)OC(=O)[C@H](CO)c3ccccc3 |
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-oxidanyl-2-phenyl-propanoate; Atropine sulfate |
| 15413 | A1EBV CHEMBL2426622 |
0 | C10 H18 O | InChI=1S/C10H18O/c1-9(2)5 -4-6-10(3)7-8-11/h5,8,10H ,4,6-7H2,1-3H3/t10-/m0/s1; NEHNMFOYXAPHSD-JTQLQIEISA-N |
C[CH](CCC=C(C)C)CC=O; CC(CCC=C(C)C)CC=O; C[C@@H](CCC=C(C)C)CC=O |
(3~{S})-3,7-dimethyloct-6-enal; (S)-(-)-Citronellal |
| 15414 | A1EBW CHEMBL1915540 DB15027 |
1 | C13 H22 N6 | InChI=1S/C13H22N6/c1-15-1 0-4-5-19(8-10)12-6-11(17- 13(14)18-12)16-7-9-2-3-9/ h6,9-10,15H,2-5,7-8H2,1H3 ,(H3,14,16,17,18)/t10-/m1 /s1; ISBHYKVAFKTATD-SNVBAGLBSA-N |
CNC1CCN(C1)c2cc(nc(n2)N)NCC3CC3; CN[C@@H ]1CCN(C1)c2cc(nc(n2)N)NCC3CC3; CN[CH]1CC N(C1)c2cc(NCC3CC3)nc(N)n2; CN[C@@H]1CCN( C1)c2cc(NCC3CC3)nc(N)n2 |
Adriforant; 4-N-(cyclopropylmethyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine |
| 15415 | A1EBX CHEMBL5314576 DB19058 |
1 | C20 H18 F6 N2 O5 S | InChI=1S/C20H18F6N2O5S/c1 -10(19(21,22)23)32-14-4-3 -12(34(2,30)31)5-13(14)17 (29)28-8-11-7-18(11,9-28) 15-6-16(33-27-15)20(24,25 )26/h3-6,10-11H,7-9H2,1-2 H3/t10-,11+,18+/m1/s1; MYHDQTVHHMSLEF-DDBGAENHSA-N |
C[C@H](C(F)(F)F)Oc1ccc(cc1C(=O)N2C[C@@H] 3C[C@@]3(C2)c4cc(on4)C(F)(F)F)S(=O)(=O)C ; C[C@@H](Oc1ccc(cc1C(=O)N2C[C@@H]3C[C@@ ]3(C2)c4cc(on4)C(F)(F)F)[S](C)(=O)=O)C(F )(F)F; CC(C(F)(F)F)Oc1ccc(cc1C(=O)N2CC3C C3(C2)c4cc(on4)C(F)(F)F)S(=O)(=O)C; C[CH ](Oc1ccc(cc1C(=O)N2C[CH]3C[C]3(C2)c4cc(o n4)C(F)(F)F)[S](C)(=O)=O)C(F)(F)F |
Iclepertin; [5-methylsulfonyl-2-[(2R)-1,1,1-tris(fluoranyl)propan-2-yl]oxy-phenyl]-[(1R,5R)-1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone |
| 15416 | A1EBZ | 2 | C29 H38 N2 O5 | InChI=1S/C29H38N2O5/c1-3- 18-15-20-16-19-9-4-7-13-2 4(34)30-14-8-10-21-28(35) 27(29(36)31-21)23(33)12-6 -5-11-22(32)26(19)25(20)1 7(18)2/h4-7,9,11-13,17-22 ,25-26,32-33H,3,8,10,14-1 6H2,1-2H3,(H,30,34)(H,31, 36)/b9-4-,11-5+,12-6+,13- 7+,27-23-/t17-,18+,19+,20 +,21-,22-,25+,26-/m0/s1; RKVKDOPZGFNWBV-XKSCADSQSA-N |
CC[CH]1C[CH]2C[CH]3C=CC=CC(=O)NCCC[CH]4N C(=O)C(=C(O)C=CC=C[CH](O)[CH]3[CH]2[CH]1 C)C4=O; CC[C@@H]1C[C@@H]2C[C@H]3\C=C/C=C /C(=O)NCCC[C@@H]4NC(=O)C(=C(O)/C=C/C=C/[ C@H](O)[C@H]3[C@@H]2[C@H]1C)/C4=O; CCC1C C2CC3C=CC=CC(=O)NCCCC4C(=O)C(=C(C=CC=CC( C3C2C1C)O)O)C(=O)N4; CC[C@@H]1C[C@@H]2C[ C@H]3/C=C\C=C\C(=O)NCCC[C@H]4C(=O)/C(=C( \C=C\C=C\[C@@H]([C@H]3[C@@H]2[C@H]1C)O)/ O)/C(=O)N4 |
(1Z,3E,5E,7S,8R,9S,10S,11R,13R,15S,16Z,18E,24S)-11-ethyl-2,7-dihydroxy-10-methyl-21,25-diazatetracyclo[22.2.1.08,15.09,13]heptacosa-1,3,5,16,18-pentaene-20,26,27-trione |
| 15417 | A1EC0 | 2 | C19 H19 N O6 | InChI=1S/C19H19NO6/c1-3-2 4-14-4-5-17-12(7-14)6-13( 10-25-17)18(21)20-9-15-8- 16(19(22)23)11(2)26-15/h4 -8H,3,9-10H2,1-2H3,(H,20, 21)(H,22,23); MMBIMPICMSSTDW-UHFFFAOYSA-N |
CCOc1ccc2OCC(=Cc2c1)C(=O)NCc3oc(C)c(c3)C (O)=O; CCOc1ccc2c(c1)C=C(CO2)C(=O)NCc3cc (c(o3)C)C(=O)O |
5-[[(6-ethoxy-2~{H}-chromen-3-yl)carbonylamino]methyl]-2-methyl-furan-3-carboxylic acid |
| 15418 | A1EC3 | 2 | C26 H27 N O9 | InChI=1S/C26H27NO9/c1-4-3 3-18-5-6-23-16(8-18)7-17( 13-34-23)24(28)27(11-19-9 -21(25(29)30)14(2)35-19)1 2-20-10-22(26(31)32)15(3) 36-20/h5-6,8-10,17H,4,7,1 1-13H2,1-3H3,(H,29,30)(H, 31,32)/t17-/m1/s1; TYAIOCWIALECKT-QGZVFWFLSA-N |
CCOc1ccc2c(c1)C[C@H](CO2)C(=O)N(Cc3cc(c( o3)C)C(=O)O)Cc4cc(c(o4)C)C(=O)O; CCOc1cc c2OC[C@@H](Cc2c1)C(=O)N(Cc3oc(C)c(c3)C(O )=O)Cc4oc(C)c(c4)C(O)=O; CCOc1ccc2OC[CH] (Cc2c1)C(=O)N(Cc3oc(C)c(c3)C(O)=O)Cc4oc( C)c(c4)C(O)=O; CCOc1ccc2c(c1)CC(CO2)C(=O )N(Cc3cc(c(o3)C)C(=O)O)Cc4cc(c(o4)C)C(=O )O |
5-[[(4-carboxy-5-methyl-furan-2-yl)methyl-[[(3~{R})-6-ethoxy-3,4-dihydro-2~{H}-chromen-3-yl]carbonyl]amino]methyl]-2-methyl-furan-3-carboxylic acid |
| 15419 | A1EC4 | 2 | C19 H16 F N O4 | InChI=1S/C19H16FNO4/c1-21 (10-12-2-4-13(5-3-12)19(2 3)24)18(22)15-8-14-6-7-16 (20)9-17(14)25-11-15/h2-9 H,10-11H2,1H3,(H,23,24); OQIUBBLCWUHZFT-UHFFFAOYSA-N |
CN(Cc1ccc(cc1)C(O)=O)C(=O)C2=Cc3ccc(F)cc 3OC2; CN(Cc1ccc(cc1)C(=O)O)C(=O)C2=Cc3cc c(cc3OC2)F |
4-[[(7-fluoranyl-3,4-dihydro-2~{H}-chromen-3-yl)carbonyl-methyl-amino]methyl]benzoic acid |
| 15420 | A1EC5 | 2 | C20 H20 F N5 O3 S3 | InChI=1S/C20H20FN5O3S3/c1 -2-18-24-25-20(31-18)26-3 2(28,29)16-10-8-15(9-11-1 6)22-19(30)23-17(27)12-5- 13-3-6-14(21)7-4-13/h3-4, 6-11H,2,5,12H2,1H3,(H,25, 26)(H2,22,23,27,30); LBICUQJQZKBWIW-UHFFFAOYSA-N |
CCc1sc(N[S](=O)(=O)c2ccc(NC(=S)NC(=O)CCc 3ccc(F)cc3)cc2)nn1; CCc1nnc(s1)NS(=O)(=O )c2ccc(cc2)NC(=S)NC(=O)CCc3ccc(cc3)F |
~{N}-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-fluorophenyl)propanamide |
| 15421 | A1EC7 CHEMBL5180458 |
2 | C16 H19 N3 O5 | InChI=1S/C16H19N3O5/c1-9- 12(16(21)22)7-11(23-9)8-1 9(2)14(20)6-5-13-17-15(18 -24-13)10-3-4-10/h7,10H,3 -6,8H2,1-2H3,(H,21,22); QFOSACYCLBYVKP-UHFFFAOYSA-N |
Cc1c(cc(o1)CN(C)C(=O)CCc2nc(no2)C3CC3)C( =O)O; CN(Cc1oc(C)c(c1)C(O)=O)C(=O)CCc2on c(n2)C3CC3 |
5-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propanoyl-methyl-amino]methyl]-2-methyl-furan-3-carboxylic acid |
| 15422 | A1EC8 | 2 | C42 H73 N5 O6 | InChI=1S/C42H73N5O6/c1-2- 3-4-5-6-7-8-9-10-13-16-19 -22-25-28-31-40(50)44-37( 35-48)39(49)30-27-24-21-1 8-15-12-11-14-17-20-23-26 -29-34-43-36-32-33-38(47( 51)52)42-41(36)45-53-46-4 2/h27,30,32-33,37,39,43,4 8-49H,2-26,28-29,31,34-35 H2,1H3,(H,44,50)/b30-27+/ t37-,39+/m0/s1; VBDLKCVULNLCGA-HVRWNUQKSA-N |
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]( /C=C/CCCCCCCCCCCCCNc1ccc(c2c1non2)[N+](= O)[O-])O; CCCCCCCCCCCCCCCCCC(=O)NC(CO)C( C=CCCCCCCCCCCCCCNc1ccc(c2c1non2)[N+](=O) [O-])O; CCCCCCCCCCCCCCCCCC(=O)N[CH](CO)[ CH](O)C=CCCCCCCCCCCCCCNc1ccc(c2nonc12)[N +]([O-])=O; CCCCCCCCCCCCCCCCCC(=O)N[C@@H ](CO)[C@H](O)/C=C/CCCCCCCCCCCCCNc1ccc(c2 nonc12)[N+]([O-])=O |
~{N}-[(~{E},2~{S},3~{R})-18-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1,3-bis(oxidanyl)octadec-4-en-2-yl]octadecanamide; 1246303-04-7 |
| 15423 | A1EC9 | 3 | C10 H13 N O | InChI=1S/C10H13NO/c1-3-11 -10(12)9-6-4-8(2)5-7-9/h4 -7H,3H2,1-2H3,(H,11,12); QLPRAXXGCFGXLJ-UHFFFAOYSA-N |
CCNC(=O)c1ccc(cc1)C; CCNC(=O)c1ccc(C)cc1 | ~{N}-ethyl-4-methyl-benzamide |
| 15424 | A1ECA | 2 | C14 H23 N O5 S | InChI=1S/C14H23NO5S/c1-14 (2,3)10-15(11-7-8-21(18,1 9)9-11)12(16)5-6-13(17)20 -4/h5-6,11H,7-10H2,1-4H3/ b6-5-/t11-/m0/s1; DKASLCTZAJFOAZ-GZTOBOFZSA-N |
CC(C)(C)CN([C@H]1CCS(=O)(=O)C1)C(=O)C=CC (=O)OC; CC(C)(C)CN(C1CCS(=O)(=O)C1)C(=O) C=CC(=O)OC; COC(=O)C=CC(=O)N(CC(C)(C)C)[ CH]1CC[S](=O)(=O)C1; COC(=O)\C=C/C(=O)N( CC(C)(C)C)[C@H]1CC[S](=O)(=O)C1 |
methyl 4-[[(3~{S})-1,1-bis(oxidanylidene)thiolan-3-yl]-(2,2-dimethylpropyl)amino]-4-oxidanylidene-but-2-enoate |
| 15425 | A1ECB | 4 | C15 H18 N2 | InChI=1S/C15H18N2/c1-15(2 ,3)14-13-11(8-9-16-14)10- 6-4-5-7-12(10)17-13/h4-7, 17H,8-9H2,1-3H3; DVKOBRNFRYPBPD-UHFFFAOYSA-N |
CC(C)(C)C1=NCCc2c1[nH]c3ccccc23; CC(C)(C )C1=NCCc2c1[nH]c3c2cccc3 |
1-~{tert}-butyl-4,9-dihydro-3~{H}-pyrido[3,4-b]indole |
| 15426 | A1ECD CHEMBL4303593 |
1 | C29 H32 N4 O5 S2 | InChI=1S/C29H32N4O5S2/c1- 5-30-29(35)32-40(36,37)28 -24(16-23(39-28)15-19(2)3 )21-13-11-20(12-14-21)17- 33-25(18-34)27(38-4)31-26 (33)22-9-7-6-8-10-22/h6-1 4,16,18-19H,5,15,17H2,1-4 H3,(H2,30,32,35); QTOZBSNPDCWHPV-UHFFFAOYSA-N |
CCNC(=O)N[S](=O)(=O)c1sc(CC(C)C)cc1c2ccc (Cn3c(C=O)c(OC)nc3c4ccccc4)cc2; CCNC(=O) NS(=O)(=O)c1c(cc(s1)CC(C)C)c2ccc(cc2)Cn3 c(c(nc3c4ccccc4)OC)C=O |
1-ethyl-3-[3-[4-[(5-methanoyl-4-methoxy-2-phenyl-imidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonyl-urea |
| 15427 | A1ECE CHEMBL1755 DB00872 |
1 | C32 H26 N4 O2 | InChI=1S/C32H26N4O2/c1-21 -33-28-19-20-36(29-14-8-7 -13-27(29)30(28)34-21)32( 38)23-15-17-24(18-16-23)3 5-31(37)26-12-6-5-11-25(2 6)22-9-3-2-4-10-22/h2-18H ,19-20H2,1H3,(H,33,34)(H, 35,37); IKENVDNFQMCRTR-UHFFFAOYSA-N |
Cc1[nH]c2c(n1)-c3ccccc3N(CC2)C(=O)c4ccc( cc4)NC(=O)c5ccccc5c6ccccc6; Cc1[nH]c2CCN (C(=O)c3ccc(NC(=O)c4ccccc4c5ccccc5)cc3)c 6ccccc6c2n1 |
Conivaptan; N-[4-[(2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)carbonyl]phenyl]-2-phenyl-benzamide |
| 15428 | A1ECF | 1 | C26 H25 Cl N2 O3 | InChI=1S/C26H25ClN2O3/c1- 16-6-3-4-7-20(16)25(31)28 -19-10-11-21(17(2)14-19)2 6(32)29-13-5-8-24(30)22-1 5-18(27)9-12-23(22)29/h3- 4,6-7,9-12,14-15,24,30H,5 ,8,13H2,1-2H3,(H,28,31)/t 24-/m0/s1; GYHCTFXIZSNGJT-DEOSSOPVSA-N |
Cc1ccccc1C(=O)Nc2ccc(c(C)c2)C(=O)N3CCC[C H](O)c4cc(Cl)ccc34; Cc1ccccc1C(=O)Nc2ccc (c(C)c2)C(=O)N3CCC[C@H](O)c4cc(Cl)ccc34; Cc1ccccc1C(=O)Nc2ccc(c(c2)C)C(=O)N3CCCC (c4c3ccc(c4)Cl)O; Cc1ccccc1C(=O)Nc2ccc(c (c2)C)C(=O)N3CCC[C@@H](c4c3ccc(c4)Cl)O |
Tolvaptan; N-[4-[[(5S)-7-chloranyl-5-oxidanyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]carbonyl]-3-methyl-phenyl]-2-methyl-benzamide |
| 15429 | A1ECH | 0 | C12 H18 N2 O | InChI=1S/C12H18N2O/c1-14- 12(15)11(13)9-5-8-10-6-3- 2-4-7-10/h2-4,6-7,11H,5,8 -9,13H2,1H3,(H,14,15)/t11 -/m1/s1; LLYRTUKTZDQAQG-LLVKDONJSA-N |
CNC(=O)[CH](N)CCCc1ccccc1; CNC(=O)C(CCCc 1ccccc1)N; CNC(=O)[C@@H](CCCc1ccccc1)N; CNC(=O)[C@H](N)CCCc1ccccc1 |
(2~{R})-2-azanyl-~{N}-methyl-5-phenyl-pentanamide |
| 15430 | A1ECI | 0 | C8 H13 N O5 S | InChI=1S/C8H13NO5S/c9-5(8 (13)14)4-15-7(12)3-1-2-6( 10)11/h5H,1-4,9H2,(H,10,1 1)(H,13,14)/t5-/m0/s1; GIMOFUICDNWWPJ-YFKPBYRVSA-N |
C(CC(=O)O)CC(=O)SCC(C(=O)O)N; N[C@@H](CS C(=O)CCCC(O)=O)C(O)=O; N[CH](CSC(=O)CCCC (O)=O)C(O)=O; C(CC(=O)O)CC(=O)SC[C@@H](C (=O)O)N |
5-[(2R)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-5-oxidanylidene-pentanoic acid |
| 15431 | A1ECK | 0 | C10 H12 F N O4 S | InChI=1S/C10H12FNO4S/c1-1 7(15,16)12-9(10(13)14)6-7 -2-4-8(11)5-3-7/h2-5,9,12 H,6H2,1H3,(H,13,14)/t9-/m 0/s1; OTHZMSCWRIXEQX-VIFPVBQESA-N |
CS(=O)(=O)N[C@@H](Cc1ccc(cc1)F)C(=O)O; C [S](=O)(=O)N[C@@H](Cc1ccc(F)cc1)C(O)=O; C[S](=O)(=O)N[CH](Cc1ccc(F)cc1)C(O)=O; C S(=O)(=O)NC(Cc1ccc(cc1)F)C(=O)O |
(2S)-3-(4-fluorophenyl)-2-(methylsulfonylamino)propanoic acid |
| 15432 | A1ECL | 0 | C10 H11 F2 N O4 S | InChI=1S/C10H11F2NO4S/c1- 18(16,17)13-9(10(14)15)4- 6-2-7(11)5-8(12)3-6/h2-3, 5,9,13H,4H2,1H3,(H,14,15) /t9-/m0/s1; UXXLXWJYRQANGY-VIFPVBQESA-N |
C[S](=O)(=O)N[CH](Cc1cc(F)cc(F)c1)C(O)=O ; C[S](=O)(=O)N[C@@H](Cc1cc(F)cc(F)c1)C( O)=O; CS(=O)(=O)N[C@@H](Cc1cc(cc(c1)F)F) C(=O)O; CS(=O)(=O)NC(Cc1cc(cc(c1)F)F)C(= O)O |
(2S)-3-[3,5-bis(fluoranyl)phenyl]-2-(methylsulfonylamino)propanoic acid |
| 15433 | A1ECM | 0 | C7 H15 N O4 S | InChI=1S/C7H15NO4S/c1-7(2 ,3)5(6(9)10)8-13(4,11)12/ h5,8H,1-4H3,(H,9,10)/t5-/ m1/s1; FDBMNHWDNXNFMF-RXMQYKEDSA-N |
CC(C)(C)C(C(=O)O)NS(=O)(=O)C; CC(C)(C)[C @H](N[S](C)(=O)=O)C(O)=O; CC(C)(C)[C@@H] (C(=O)O)NS(=O)(=O)C; CC(C)(C)[CH](N[S](C )(=O)=O)C(O)=O |
(2S)-3,3-dimethyl-2-(methylsulfonylamino)butanoic acid |
| 15434 | A1ECN | 3 | C5 H10 N2 O2 | InChI=1S/C5H10N2O2/c8-5(9 )4-2-1-3-6-7-4/h4,6-7H,1- 3H2,(H,8,9)/t4-/m0/s1; BZIBRGSBQKLEDC-BYPYZUCNSA-N |
OC(=O)[CH]1CCCNN1; C1CC(NNC1)C(=O)O; OC( =O)[C@@H]1CCCNN1; C1C[C@H](NNC1)C(=O)O |
(3~{S})-1,2-diazinane-3-carboxylic acid; (S)-Hexahydropyridazine-3-carboxylic acid; S-Piperazic acid; (3S)-piperazate; (3S)-Pyridazin-3-carboxylate |
| 15435 | A1ECQ CHEMBL4592789 |
2 | C29 H27 N3 O7 | InChI=1S/C29H27N3O7/c1-34 -23-7-14(8-24(35-2)28(23) 36-3)25-17-9-21-22(39-13- 38-21)10-18(17)27(19-12-3 7-29(33)26(19)25)31-16-4- 5-20-15(6-16)11-30-32-20/ h4-11,19,25-27,31H,12-13H 2,1-3H3,(H,30,32)/t19-,25 +,26-,27+/m0/s1; AUUVOEBQGAGZHB-DWJNZRAMSA-N |
COc1cc(cc(c1OC)OC)C2c3cc4c(cc3C(C5C2C(=O )OC5)Nc6ccc7c(c6)cn[nH]7)OCO4; COc1cc(cc (OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H] (Nc4ccc5[nH]ncc5c4)c6cc7OCOc7cc26; COc1c c(cc(c1OC)OC)[C@@H]2c3cc4c(cc3[C@H]([C@@ H]5[C@@H]2C(=O)OC5)Nc6ccc7c(c6)cn[nH]7)O CO4; COc1cc(cc(OC)c1OC)[CH]2[CH]3[CH](CO C3=O)[CH](Nc4ccc5[nH]ncc5c4)c6cc7OCOc7cc 26 |
(5~{S},5~{a}~{S},8~{a}~{R},9~{R})-5-(1~{H}-indazol-5-ylamino)-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one |
| 15436 | A1ECR CHEMBL3039498 DB12836 |
1 | C26 H29 N5 O3 S | InChI=1S/C26H29N5O3S/c1-5 -24-29-25-19(4)28-18(3)16 -23(25)31(24)21-10-8-20(9 -11-21)14-15-27-26(32)30- 35(33,34)22-12-6-17(2)7-1 3-22/h6-13,16H,5,14-15H2, 1-4H3,(H2,27,30,32); HZVLFTCYCLXTGV-UHFFFAOYSA-N |
CCc1nc2c(nc(cc2n1c3ccc(cc3)CCNC(=O)NS(=O )(=O)c4ccc(cc4)C)C)C; CCc1nc2c(C)nc(C)cc 2n1c3ccc(CCNC(=O)N[S](=O)(=O)c4ccc(C)cc4 )cc3 |
Grapiprant; 1-[2-[4-(2-ethyl-4,6-dimethyl-imidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonyl-urea; methylbenzenesulfonamide |
| 15437 | A1ECS CHEMBL3286797 DB12024 |
1 | C23 H20 F N O5 | InChI=1S/C23H20FNO5/c1-29 -19-8-4-17-11-20(9-5-16(1 7)10-19)30-14-23(22(27)28 )12-25(13-23)21(26)15-2-6 -18(24)7-3-15/h2-11H,12-1 4H2,1H3,(H,27,28); LWJGMYMNSNVCEM-UHFFFAOYSA-N |
COc1ccc2cc(ccc2c1)OCC3(CN(C3)C(=O)c4ccc( cc4)F)C(=O)O; COc1ccc2cc(OCC3(CN(C3)C(=O )c4ccc(F)cc4)C(O)=O)ccc2c1 |
PF-04418948; 1-(4-fluorophenyl)carbonyl-3-[(6-methoxynaphthalen-2-yl)oxymethyl]azetidine-3-carboxylic acid |
| 15438 | A1ECU | 1 | C31 H40 Cl3 N8 O3 P | InChI=1S/C31H40Cl3N8O3P/c 1-40-13-15-41(16-14-40)20 -9-11-42(12-10-20)25-18-2 6(45-2)24(17-23(25)37-30( 43)28(33)34)38-31-35-19-2 1(32)29(39-31)36-22-7-5-6 -8-27(22)46(3,4)44/h5-8,1 7-20,28H,9-16H2,1-4H3,(H, 37,43)(H2,35,36,38,39); WKUTZQYPDRJNAE-UHFFFAOYSA-N |
CN1CCN(CC1)C2CCN(CC2)c3cc(c(cc3NC(=O)C(C l)Cl)Nc4ncc(c(n4)Nc5ccccc5P(=O)(C)C)Cl)O C; COc1cc(N2CCC(CC2)N3CCN(C)CC3)c(NC(=O) C(Cl)Cl)cc1Nc4ncc(Cl)c(Nc5ccccc5[P](C)(C )=O)n4 |
2,2-bis(chloranyl)-~{N}-[5-[[5-chloranyl-4-[(2-dimethylphosphorylphenyl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]ethanamide |
| 15439 | A1ECV | 38 | C36 H28 Mg N4 O7 | InChI=1S/C36H30N4O7.Mg/c1 -8-18-15(3)21-12-22-16(4) 20(10-11-27(41)42)32(39-2 2)30-31(36(45)47-7)34(43) 28-17(5)23(40-33(28)30)13 -25-19(9-2)29(35(44)46-6) 26(38-25)14-24(18)37-21;/ h8-14,31H,1-2H2,3-7H3,(H3 ,37,38,39,40,41,42,43,44) ;/q;+4/p-2/b11-10+,21-12- ,22-12-,23-13-,24-14-,25- 13-,26-14-,32-30-;/t31-;/ m1./s1; TZRDXWQHZOYPDG-VKDSHVEMSA-L |
COC(=O)[C@H]1C(=O)C2=C(C)C3=Cc4n5c(C=C6C (=C(C)C7=[N@+]6[Mg]58[N@]9C(=C7)C(=C(\C= C\C(O)=O)C9=C1C2=[N@@+]38)C)C=C)c(C(=O)O C)c4C=C; COC(=O)[CH]1C(=O)C2=C(C)C3=Cc4n 5c(C=C6C(=C(C)C7=[N+]6[Mg]58[N]9C(=C7)C( =C(C=CC(O)=O)C9=C1C2=[N+]38)C)C=C)c(C(=O )OC)c4C=C; Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mg ]47n2c(c1C=CC(=O)O)c8c9[n+]7c(c6)C(=C9C( =O)C8C(=O)OC)C)C=C)C(=O)OC)C(=C3C)C=C; C c1c2cc3[n+]4c(cc5c(c(c6n5[Mg]47n2c(c1/C= C/C(=O)O)c8c9[n+]7c(c6)C(=C9C(=O)[C@@H]8 C(=O)OC)C)C=C)C(=O)OC)C(=C3C)C=C |
Chlorophyll C3; magnesium; (E)-3-[(3R)-11,16-bis(ethenyl)-3,12-bis(methoxycarbonyl)-17,21,26-trimethyl-4-oxido-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13,15(24),16,18,20(23),21-dodecaen-22-yl]prop-2-enoate |
| 15440 | A1ECX | 2 | C24 H38 O3 | InChI=1S/C24H38O3/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-16-18-21-19-17-20-22 (25)23(21)24(26)27/h7-8,1 7,19-20,25H,2-6,9-16,18H2 ,1H3,(H,26,27); MBYNDKVOZOAOIS-UHFFFAOYSA-N |
CCCCCCC=CCCCCCCCCCc1cccc(O)c1C(O)=O; CCC CCC/C=C/CCCCCCCCCc1cccc(O)c1C(O)=O; CCCC CC/C=C/CCCCCCCCCc1cccc(c1C(=O)O)O; CCCCC CC=CCCCCCCCCCc1cccc(c1C(=O)O)O |
2-[(~{E})-heptadec-10-enyl]-6-oxidanyl-benzoic acid |
| 15441 | A1ECY | 1 | C19 H15 Cl2 N3 O4 S | InChI=1S/C19H15Cl2N3O4S/c 1-28-19(25)12-4-2-5-14(10 -12)24-29(26,27)17-6-3-9- 22-18(17)23-16-8-7-13(20) 11-15(16)21/h2-11,24H,1H3 ,(H,22,23); WKPVOSRSRJWSNO-UHFFFAOYSA-N |
COC(=O)c1cccc(N[S](=O)(=O)c2cccnc2Nc3ccc (Cl)cc3Cl)c1; COC(=O)c1cccc(c1)NS(=O)(=O )c2cccnc2Nc3ccc(cc3Cl)Cl |
methyl 3-[[2-[(2,4-dichlorophenyl)amino]pyridin-3-yl]sulfonylamino]benzoate |
| 15442 | A1ECZ | 2 | C20 H23 N O6 | InChI=1S/C20H23NO6/c1-4-2 5-15-5-6-18-13(8-15)7-14( 11-26-18)19(22)21(3)10-16 -9-17(20(23)24)12(2)27-16 /h5-6,8-9,14H,4,7,10-11H2 ,1-3H3,(H,23,24)/t14-/m0/ s1; HTYBIMSPDCMSCK-AWEZNQCLSA-N |
CCOc1ccc2OC[C@H](Cc2c1)C(=O)N(C)Cc3oc(C) c(c3)C(O)=O; CCOc1ccc2OC[CH](Cc2c1)C(=O) N(C)Cc3oc(C)c(c3)C(O)=O; CCOc1ccc2c(c1)C C(CO2)C(=O)N(C)Cc3cc(c(o3)C)C(=O)O; CCOc 1ccc2c(c1)C[C@@H](CO2)C(=O)N(C)Cc3cc(c(o 3)C)C(=O)O |
5-[[[(3~{S})-6-ethoxy-3,4-dihydro-2~{H}-chromen-3-yl]carbonyl-methyl-amino]methyl]-2-methyl-furan-3-carboxylic acid |
| 15443 | A1ED0 | 2 | C9 H9 N O | InChI=1S/C9H9NO/c11-6-7-2 -1-3-9-8(7)4-5-10-9/h1-5, 10-11H,6H2; BVSGXWCTWBZFEV-UHFFFAOYSA-N |
OCc1cccc2[nH]ccc12; c1cc(c2cc[nH]c2c1)CO | 1H-indol-4-ylmethanol; Indole-4-methanol |
| 15444 | A1ED1 | 1 | C9 H14 N2 | InChI=1S/C9H14N2/c1-11(2) 9-5-3-8(7-10)4-6-9/h3-6H, 7,10H2,1-2H3; PDJZOFLRRJQYBF-UHFFFAOYSA-N |
CN(C)c1ccc(CN)cc1; CN(C)c1ccc(cc1)CN | 4-(aminomethyl)-N,N-dimethyl-aniline; 4-Dimethylaminobenzylamine |
| 15445 | A1ED2 CHEMBL12607 |
5 | C6 H7 N O | InChI=1S/C6H7NO/c1-7-5-3- 2-4-6(7)8/h2-5H,1H3; DVVGIUUJYPYENY-UHFFFAOYSA-N |
CN1C=CC=CC1=O | 1-methylpyridin-2-one; 694-85-9 |
| 15446 | A1ED3 | 2 | C9 H12 N2 O | InChI=1S/C9H12N2O/c1-6-3- 4-8(10)5-9(6)11-7(2)12/h3 -5H,10H2,1-2H3,(H,11,12); UAZGSMMESOKKQZ-UHFFFAOYSA-N |
CC(=O)Nc1cc(N)ccc1C; Cc1ccc(cc1NC(=O)C)N | N-(5-azanyl-2-methyl-phenyl)ethanamide; 2-Acetylamino-4-aminotoluene |
| 15447 | A1ED4 | 1 | C8 H8 N2 O | InChI=1S/C8H8N2O/c11-4-6- 1-2-7-8(3-6)10-5-9-7/h1-3 ,5,11H,4H2,(H,9,10); ITPDIGZAMXKBCF-UHFFFAOYSA-N |
c1cc2c(cc1CO)[nH]cn2; OCc1ccc2nc[nH]c2c1 | 3H-benzimidazol-5-ylmethanol; 1H-benzimidazol-5-ylmethanol |
| 15448 | A1ED5 | 1 | C8 H9 N O | InChI=1S/C8H9NO/c9-8-2-1- 6-4-10-5-7(6)3-8/h1-3H,4- 5,9H2; GKULNTLNUHOMGD-UHFFFAOYSA-N |
c1cc2c(cc1N)COC2; Nc1ccc2COCc2c1 | 1,3-dihydro-2-benzofuran-5-amine; 1,3-Dihydroisobenzofuran-5-amine |
| 15449 | A1ED7 CHEMBL1650237 |
1 | C2 H3 N3 S | InChI=1S/C2H3N3S/c3-2-5-4 -1-6-2/h1H,(H2,3,5); QUKGLNCXGVWCJX-UHFFFAOYSA-N |
Nc1scnn1; c1nnc(s1)N | 1,3,4-thiadiazol-2-amine; Aminothiadiazole |
| 15450 | A1ED8 CHEMBL447310 |
1 | C8 H9 N O2 | InChI=1S/C8H9NO2/c9-8(11) 5-6-1-3-7(10)4-2-6/h1-4,1 0H,5H2,(H2,9,11); YBPAYPRLUDCSEY-UHFFFAOYSA-N |
NC(=O)Cc1ccc(O)cc1; c1cc(ccc1CC(=O)N)O | 2-(4-hydroxyphenyl)ethanamide; 4-Hydroxyphenylacetamide |
| 15451 | A1ED9 | 3 | C6 H7 N O | InChI=1S/C6H7NO/c1-5(8)6- 2-3-7-4-6/h2-4,7H,1H3; KHHSXHXUQVNBGA-UHFFFAOYSA-N |
CC(=O)c1c[nH]cc1; CC(=O)c1cc[nH]c1 | 1-(1H-pyrrol-3-yl)ethanone; 3-Acetylpyrrole |
| 15452 | A1EDA | 1 | C9 H9 N O2 | InChI=1S/C9H9NO2/c1-10-9( 12)8-4-2-7(6-11)3-5-8/h2- 6H,1H3,(H,10,12); PUQLPZUXDZETND-UHFFFAOYSA-N |
CNC(=O)c1ccc(cc1)C=O; CNC(=O)c1ccc(C=O)c c1 |
4-methanoyl-~{N}-methyl-benzamide |
| 15453 | A1EDB | 4 | C11 H13 N O | InChI=1S/C11H13NO/c1-8-2- 4-9(5-3-8)11(13)12-10-6-7 -10/h2-5,10H,6-7H2,1H3,(H ,12,13); BRCUSPLHYFOGLC-UHFFFAOYSA-N |
Cc1ccc(cc1)C(=O)NC2CC2 | ~{N}-cyclopropyl-4-methyl-benzamide |
| 15454 | A1EDC | 4 | C8 H6 N2 O | InChI=1S/C8H6N2O/c11-5-6- 1-3-9-8-7(6)2-4-10-8/h1-5 H,(H,9,10); IEPOMBHPYZJZNR-UHFFFAOYSA-N |
c1c[nH]c2c1c(ccn2)C=O; O=Cc1ccnc2[nH]ccc 12 |
1~{H}-pyrrolo[2,3-b]pyridine-4-carbaldehyde |
| 15455 | A1EDD | 0 | C7 H16 N2 O4 S | InChI=1S/C7H16N2O4S/c1-14 (12,13)9-6(7(10)11)4-2-3- 5-8/h6,9H,2-5,8H2,1H3,(H, 10,11)/t6-/m1/s1; DMTLUNPNQAZANT-ZCFIWIBFSA-N |
CS(=O)(=O)NC(CCCCN)C(=O)O; C[S](=O)(=O)N [CH](CCCCN)C(O)=O; C[S](=O)(=O)N[C@H](CC CCN)C(O)=O; CS(=O)(=O)N[C@H](CCCCN)C(=O) O |
N-METHYLSULFONYL-D-LYSINE |
| 15456 | A1EDJ CHEMBL5565003 |
0 | C30 H37 N7 O2 | InChI=1S/C30H37N7O2/c1-39 -25-12-13-27-23(20-25)21- 26(30(38)31-27)28(36-18-1 6-35(17-19-36)24-10-6-3-7 -11-24)29-32-33-34-37(29) 15-14-22-8-4-2-5-9-22/h2, 4-5,8-9,12-13,20-21,24,28 H,3,6-7,10-11,14-19H2,1H3 ,(H,31,38)/t28-/m1/s1; ZVWPOIUAPXDLMB-MUUNZHRXSA-N |
COc1ccc2c(c1)C=C(C(=O)N2)C(c3nnnn3CCc4cc ccc4)N5CCN(CC5)C6CCCCC6; COc1ccc2c(c1)C= C(C(=O)N2)[C@H](c3nnnn3CCc4ccccc4)N5CCN( CC5)C6CCCCC6; COc1ccc2NC(=O)C(=Cc2c1)[C@ @H](N3CCN(CC3)C4CCCCC4)c5nnnn5CCc6ccccc6 ; COc1ccc2NC(=O)C(=Cc2c1)[CH](N3CCN(CC3) C4CCCCC4)c5nnnn5CCc6ccccc6 |
3-[(~{R})-(4-cyclohexylpiperazin-1-yl)-[1-(2-phenylethyl)-1,2,3,4-tetrazol-5-yl]methyl]-6-methoxy-1~{H}-quinolin-2-one |
| 15457 | A1EDK | 2 | C29 H38 N2 O5 | InChI=1S/C29H38N2O5/c1-3- 18-15-20-16-19-9-4-7-13-2 4(34)30-14-8-10-21-28(35) 27(29(36)31-21)23(33)12-6 -5-11-22(32)26(19)25(20)1 7(18)2/h4-7,9,11-13,17-22 ,25-26,32-33H,3,8,10,14-1 6H2,1-2H3,(H,30,34)(H,31, 36)/b9-4+,11-5+,12-6+,13- 7+,27-23-/t17-,18+,19-,20 +,21-,22-,25+,26-/m0/s1; RKVKDOPZGFNWBV-MWHQBNBXSA-N |
CC[CH]1C[CH]2C[CH]3C=CC=CC(=O)NCCC[CH]4N C(=O)C(=C(O)C=CC=C[CH](O)[CH]3[CH]2[CH]1 C)C4=O; CCC1CC2CC3C=CC=CC(=O)NCCCC4C(=O) C(=C(C=CC=CC(C3C2C1C)O)O)C(=O)N4; CC[C@@ H]1C[C@@H]2C[C@@H]3\C=C\C=C\C(=O)NCCC[C@ @H]4NC(=O)C(=C(O)/C=C/C=C/[C@H](O)[C@H]3 [C@@H]2[C@H]1C)/C4=O; CC[C@@H]1C[C@@H]2C [C@@H]3/C=C/C=C/C(=O)NCCC[C@H]4C(=O)/C(= C(\C=C\C=C\[C@@H]([C@H]3[C@@H]2[C@H]1C)O )/O)/C(=O)N4 |
(1Z,3Z,5Z,7S,8R,9S,10S,11R,13R,15R,16Z,18Z,24S)-11-ethyl-2,7-dihydroxy-10-methyl-21,25-diazatetracyclo[22.2.1.08,15.09,13]heptacosa-1,3,5,16,18-pentaene-20,26,27-trione |
| 15458 | A1EDL CHEMBL3596279 |
2 | C23 H16 Cl N3 O4 | InChI=1S/C23H16ClN3O4/c24 -16-4-1-3-14(12-5-6-12)18 (16)20(29)22-26-19(21-25- 9-2-10-27(21)22)13-7-8-15 (23(30)31)17(28)11-13/h1- 4,7-12,28H,5-6H2,(H,30,31 ); GIYKJPISDNWSJD-UHFFFAOYSA-N |
OC(=O)c1ccc(cc1O)c2nc(n3cccnc23)C(=O)c4c (Cl)cccc4C5CC5; c1cc(c(c(c1)Cl)C(=O)c2nc (c3n2cccn3)c4ccc(c(c4)O)C(=O)O)C5CC5 |
4-[6-(2-chloranyl-6-cyclopropyl-phenyl)carbonylimidazo[1,5-a]pyrimidin-8-yl]-2-oxidanyl-benzoic acid; GNE-6468 |
| 15459 | A1EDM | 1 | C30 H34 Cl N5 O4 | InChI=1S/C30H34ClN5O4/c1- 19(34-11-13-39-14-12-34)1 7-35-18-25(21-7-9-27-23(1 5-21)20(2)33-40-27)32-30( 35)26-5-4-6-29(37)36(26)2 2-8-10-28(38-3)24(31)16-2 2/h7-10,15-16,18-19,26H,4 -6,11-14,17H2,1-3H3/t19-, 26-/m0/s1; MPSAWTZVAUPXBG-SIBVEZHUSA-N |
Cc1c2cc(ccc2on1)c3cn(c(n3)[C@@H]4CCCC(=O )N4c5ccc(c(c5)Cl)OC)C[C@H](C)N6CCOCC6; C Oc1ccc(cc1Cl)N2[C@@H](CCCC2=O)c3nc(cn3C[ C@H](C)N4CCOCC4)c5ccc6onc(C)c6c5; COc1cc c(cc1Cl)N2[CH](CCCC2=O)c3nc(cn3C[CH](C)N 4CCOCC4)c5ccc6onc(C)c6c5; Cc1c2cc(ccc2on 1)c3cn(c(n3)C4CCCC(=O)N4c5ccc(c(c5)Cl)OC )CC(C)N6CCOCC6 |
(6~{S})-1-(3-chloranyl-4-methoxy-phenyl)-6-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2~{S})-2-morpholin-4-ylpropyl]imidazol-2-yl]piperidin-2-one |
| 15460 | A1EDN | 1 | C29 H32 Cl N5 O4 | InChI=1S/C29H32ClN5O4/c1- 18(33-10-12-38-13-11-33)1 6-34-17-24(20-4-7-26-22(1 4-20)19(2)32-39-26)31-29( 34)25-6-9-28(36)35(25)21- 5-8-27(37-3)23(30)15-21/h 4-5,7-8,14-15,17-18,25H,6 ,9-13,16H2,1-3H3/t18-,25+ /m1/s1; KUECYLYQFQZBBX-CJAUYULYSA-N |
Cc1c2cc(ccc2on1)c3cn(c(n3)C4CCC(=O)N4c5c cc(c(c5)Cl)OC)CC(C)N6CCOCC6; Cc1c2cc(ccc 2on1)c3cn(c(n3)[C@@H]4CCC(=O)N4c5ccc(c(c 5)Cl)OC)C[C@@H](C)N6CCOCC6; COc1ccc(cc1C l)N2[CH](CCC2=O)c3nc(cn3C[CH](C)N4CCOCC4 )c5ccc6onc(C)c6c5; COc1ccc(cc1Cl)N2[C@@H ](CCC2=O)c3nc(cn3C[C@@H](C)N4CCOCC4)c5cc c6onc(C)c6c5 |
(5~{S})-1-(3-chloranyl-4-methoxy-phenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2~{R})-2-morpholin-4-ylpropyl]imidazol-2-yl]pyrrolidin-2-one |
| 15461 | A1EDO | 1 | C29 H32 Cl N5 O4 | InChI=1S/C29H32ClN5O4/c1- 18(33-10-12-38-13-11-33)1 6-34-17-24(20-4-7-26-22(1 4-20)19(2)32-39-26)31-29( 34)25-6-9-28(36)35(25)21- 5-8-27(37-3)23(30)15-21/h 4-5,7-8,14-15,17-18,25H,6 ,9-13,16H2,1-3H3/t18-,25- /m0/s1; KUECYLYQFQZBBX-BVZFJXPGSA-N |
Cc1c2cc(ccc2on1)c3cn(c(n3)C4CCC(=O)N4c5c cc(c(c5)Cl)OC)CC(C)N6CCOCC6; COc1ccc(cc1 Cl)N2[C@@H](CCC2=O)c3nc(cn3C[C@H](C)N4CC OCC4)c5ccc6onc(C)c6c5; Cc1c2cc(ccc2on1)c 3cn(c(n3)[C@@H]4CCC(=O)N4c5ccc(c(c5)Cl)O C)C[C@H](C)N6CCOCC6; COc1ccc(cc1Cl)N2[CH ](CCC2=O)c3nc(cn3C[CH](C)N4CCOCC4)c5ccc6 onc(C)c6c5 |
(5~{S})-1-(3-chloranyl-4-methoxy-phenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2~{S})-2-morpholin-4-ylpropyl]imidazol-2-yl]pyrrolidin-2-one |
| 15462 | A1EDR | 2 | C29 H36 N2 O4 | InChI=1S/C29H36N2O4/c1-3- 20-18(2)17-23-21-10-5-6-1 2-25(32)27-28(34)24(31-29 (27)35)11-8-16-30-26(33)1 3-7-4-9-19(21)14-15-22(20 )23/h4-7,9-10,12-15,18-24 ,32H,3,8,11,16-17H2,1-2H3 ,(H,30,33)(H,31,35)/b9-4+ ,10-5+,12-6+,13-7+,27-25- /t18-,19+,20-,21+,22+,23- ,24+/m1/s1; CVEAXGCSTPLUIR-LMJBYUCESA-N |
CC[C@@H]1[C@@H](C[C@H]2[C@H]1C=C[C@H]\3[ C@@H]2/C=C/C=C/C(=C/4\C(=O)[C@H](CCCNC(= O)/C=C/C=C3)NC4=O)/O)C; CC[CH]1[CH](C)C[ CH]2[CH]1C=C[CH]3C=CC=CC(=O)NCCC[CH]4NC( =O)C(=C(O)C=CC=C[CH]23)C4=O; CCC1C(CC2C1 C=CC3C2C=CC=CC(=C4C(=O)C(CCCNC(=O)C=CC=C 3)NC4=O)O)C; CC[C@@H]1[C@H](C)C[C@H]2[C@ H]1C=C[C@@H]3/C=C/C=C/C(=O)NCCC[C@@H]4NC (=O)C(=C(O)/C=C/C=C/[C@H]23)/C4=O |
(1Z,3E,5E,7R,8S,10R,11R,12S,15S,16E,18E,25S)-11-ethyl-2-hydroxy-10-methyl-21,26-diazatetracyclo[23.2.1.07,15.08,12]octacosa-1,3,5,13,16,18-hexaene-20,27,28-trione |
| 15463 | A1EDS | 14 | C26 H28 Cl F N4 O2 | InChI=1S/C26H28ClFN4O2/c1 -2-34-17-22-13-24-23(16-3 0(22)14-19-4-3-5-21(28)12 -19)25(33)32(26-29-10-11- 31(24)26)15-18-6-8-20(27) 9-7-18/h3-9,12,22H,2,10-1 1,13-17H2,1H3/t22-/m1/s1; VCPJLNSMEZPNKY-JOCHJYFZSA-N |
CCOCC1CC2=C(CN1Cc3cccc(c3)F)C(=O)N(C4=NC CN24)Cc5ccc(cc5)Cl; CCOC[C@H]1CC2=C(CN1C c3cccc(c3)F)C(=O)N(C4=NCCN24)Cc5ccc(cc5) Cl; CCOC[CH]1CC2=C(CN1Cc3cccc(F)c3)C(=O) N(Cc4ccc(Cl)cc4)C5=NCCN25; CCOC[C@H]1CC2 =C(CN1Cc3cccc(F)c3)C(=O)N(Cc4ccc(Cl)cc4) C5=NCCN25 |
(12~{R})-7-[(4-chlorophenyl)methyl]-12-(ethoxymethyl)-11-[(3-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),5-dien-8-one |
| 15464 | A1EDX CHEMBL2001266 |
1 | C10 H14 O2 | InChI=1S/C10H14O2/c11-9-7 -1-6-2-8(9)5-10(12,3-6)4- 7/h6-8,12H,1-5H2/t6-,7-,8 +,10-; TZBDEVBNMSLVKT-XYYXLIQBSA-N |
C1C2CC3CC(C2)(CC1C3=O)O; OC12CC3C[CH](C1 )C(=O)[CH](C3)C2; OC12CC3C[C@H](C1)C(=O) [C@@H](C3)C2; C1[C@@H]2CC3(C[C@@H](C2=O) CC1C3)O |
Idramantone; (1S,3R)-5-oxidanyladamantan-2-one |
| 15465 | A1EDY CHEMBL3278327 |
1 | C8 H9 N O2 | InChI=1S/C8H9NO2/c9-7-3-1 -6(2-4-7)5-8(10)11/h1-4H, 5,9H2,(H,10,11); CSEWAUGPAQPMDC-UHFFFAOYSA-N |
c1cc(ccc1CC(=O)O)N; Nc1ccc(CC(O)=O)cc1 | 2-(4-aminophenyl)ethanoic acid; 4-Aminophenylacetic acid |
| 15466 | A1EDZ CHEMBL4463491 |
1 | C8 H8 O3 S | InChI=1S/C8H8O3S/c9-6(3-4 -8(10)11)7-2-1-5-12-7/h1- 2,5H,3-4H2,(H,10,11); ULJMYWHLMLRYSO-UHFFFAOYSA-N |
OC(=O)CCC(=O)c1sccc1; c1cc(sc1)C(=O)CCC( =O)O |
4-oxidanylidene-4-thiophen-2-yl-butanoic acid; 3-(2-Thenoyl)propionic acid |
| 15467 | A1EE0 | 2 | C14 H25 N2 O9 P S | InChI=1S/C14H25N2O9PS/c1- 14(2,8-25-26(23)24)12(21) 13(22)16-4-3-9(17)15-5-6- 27-11(20)7-10(18)19/h12,2 1,23-24H,3-8H2,1-2H3,(H,1 5,17)(H,16,22)(H,18,19)/t 12-/m0/s1; QBXXTHJPCPJSKA-LBPRGKRZSA-N |
CC(C)(COP(O)O)[CH](O)C(=O)NCCC(=O)NCCSC( =O)CC(O)=O; CC(C)(COP(O)O)[C@H](C(=O)NCC C(=O)NCCSC(=O)CC(=O)O)O; CC(C)(COP(O)O)[ C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)=O; C C(C)(COP(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC( =O)O)O |
3-[2-[3-[[(2R)-4-bis(oxidanyl)phosphanyloxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-3-oxidanylidene-propanoic acid |
| 15468 | A1EE1 | 1 | C24 H19 N3 O2 | InChI=1S/C24H19N3O2/c1-15 -7-9-16(10-8-15)21-20-22( 26-25-21)24(29)27(18-11-1 3-19(28)14-12-18)23(20)17 -5-3-2-4-6-17/h2-14,23,28 H,1H3,(H,25,26)/t23-/m1/s 1; AEPWKCPPMQLIPX-HSZRJFAPSA-N |
Cc1ccc(cc1)c2[nH]nc3C(=O)N([C@H](c4ccccc 4)c23)c5ccc(O)cc5; Cc1ccc(cc1)c2c3c(n[nH ]2)C(=O)N(C3c4ccccc4)c5ccc(cc5)O; Cc1ccc (cc1)c2[nH]nc3C(=O)N([CH](c4ccccc4)c23)c 5ccc(O)cc5; Cc1ccc(cc1)c2c3c(n[nH]2)C(=O )N([C@@H]3c4ccccc4)c5ccc(cc5)O |
(4~{R})-5-(4-hydroxyphenyl)-3-(4-methylphenyl)-4-phenyl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one |
| 15469 | A1EE3 | 2 | C7 H11 N O2 S | InChI=1S/C7H11NO2S/c1-2-3 -8-4-6-11(9,10)7-5-8/h1H, 3-7H2; CZBZIZOYSYHBNM-UHFFFAOYSA-N |
O=[S]1(=O)CCN(CC1)CC#C; C#CCN1CCS(=O)(=O )CC1 |
4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide; 4-Propargylthiomorpholine 1,1-Dioxide |
| 15470 | A1EE4 | 2 | C16 H16 Cl3 F2 N3 O2 | InChI=1S/C16H16Cl3F2N3O2/ c1-8(4-10-12(18)5-9(17)6- 13(10)19)24(26-3)16(25)11 -7-23(2)22-14(11)15(20)21 /h5-8,15H,4H2,1-3H3/t8-/m 0/s1; DGOAXBPOVUPPEB-QMMMGPOBSA-N |
CON([CH](C)Cc1c(Cl)cc(Cl)cc1Cl)C(=O)c2cn (C)nc2C(F)F; CC(Cc1c(cc(cc1Cl)Cl)Cl)N(C( =O)c2cn(nc2C(F)F)C)OC; CON([C@@H](C)Cc1c (Cl)cc(Cl)cc1Cl)C(=O)c2cn(C)nc2C(F)F; C[ C@@H](Cc1c(cc(cc1Cl)Cl)Cl)N(C(=O)c2cn(nc 2C(F)F)C)OC |
Pydiflumetofen; WHG7I49FAK |
| 15471 | A1EE6 | 4 | C11 H14 F N O2 | InChI=1S/C11H14FNO2/c12-1 0-5-3-9(4-6-10)8-13-11(15 )2-1-7-14/h3-6,14H,1-2,7- 8H2,(H,13,15); SBSPYHWRGOXXLG-UHFFFAOYSA-N |
c1cc(ccc1CNC(=O)CCCO)F; OCCCC(=O)NCc1ccc (F)cc1 |
N-[(4-fluorophenyl)methyl]-4-oxidanyl-butanamide; Maybridge3_001920 |
| 15472 | A1EE7 | 1 | C8 H10 F N O2 S | InChI=1S/C8H10FNO2S/c1-2- 10-13(11,12)8-5-3-7(9)4-6 -8/h3-6,10H,2H2,1H3; OUDXCBMXYOHWOB-UHFFFAOYSA-N |
CCNS(=O)(=O)c1ccc(cc1)F; CCN[S](=O)(=O)c 1ccc(F)cc1 |
N-ethyl-4-fluoranyl-benzenesulfonamide; MFCD01211991 |
| 15473 | A1EE8 | 1 | C13 H20 N2 O | InChI=1S/C13H20N2O/c1-14- 7-4-8-15(10-9-14)13-6-3-2 -5-12(13)11-16/h2-3,5-6,1 6H,4,7-11H2,1H3; IYBDLMFCIKDQDV-UHFFFAOYSA-N |
CN1CCCN(CC1)c2ccccc2CO | [2-(4-methyl-1,4-diazepan-1-yl)phenyl]methanol; 915707-55-0 |
| 15474 | A1EEA CHEMBL12338 |
1 | C5 H10 N2 O | InChI=1S/C5H10N2O/c1-6-3- 4-7(2)5(6)8/h3-4H2,1-2H3; CYSGHNMQYZDMIA-UHFFFAOYSA-N |
CN1CCN(C1=O)C; CN1CCN(C)C1=O | 1,3-dimethylimidazolidin-2-one; 1,3-Dimethyl-2-imidazolidinone |
| 15475 | A1EEB CHEMBL1532997 |
4 | C7 H4 F N O S | InChI=1S/C7H4FNOS/c8-4-1- 2-5-6(3-4)11-9-7(5)10/h1- 3H,(H,9,10); WLQRIPHXCTXOQC-UHFFFAOYSA-N |
c1cc2c(cc1F)SNC2=O; Fc1ccc2C(=O)NSc2c1 | 6-fluoranyl-1,2-benzothiazol-3-one |
| 15476 | A1EEC CHEMBL5183336 |
1 | C26 H23 Cl2 N3 O2 | InChI=1S/C26H23Cl2N3O2/c1 -14(26(32)33)17-5-3-4-6-1 9(17)21-11-23-22(12-29-21 )30-13-31(23)15(2)24-20(2 7)10-9-18(25(24)28)16-7-8 -16/h3-6,9-16H,7-8H2,1-2H 3,(H,32,33)/t14-,15-/m1/s 1; JPJWHCNGSBCZMI-HUUCEWRRSA-N |
C[C@@H](n1cnc2cnc(cc12)c3ccccc3[C@@H](C) C(O)=O)c4c(Cl)ccc(C5CC5)c4Cl; C[CH](n1cn c2cnc(cc12)c3ccccc3[CH](C)C(O)=O)c4c(Cl) ccc(C5CC5)c4Cl; CC(c1ccccc1c2cc3c(cn2)nc n3C(C)c4c(ccc(c4Cl)C5CC5)Cl)C(=O)O; C[C@ H](c1ccccc1c2cc3c(cn2)ncn3[C@H](C)c4c(cc c(c4Cl)C5CC5)Cl)C(=O)O |
(2~{R})-2-[2-[1-[(1~{R})-1-[2,6-bis(chloranyl)-3-cyclopropyl-phenyl]ethyl]imidazo[4,5-c]pyridin-6-yl]phenyl]propanoic acid |
| 15477 | A1EEE | 28 | C26 H30 F3 N7 O3 | InChI=1S/C26H30F3N7O3/c27 -26(28,29)12-5-13-31-25(3 9)35-15-11-23(37)36-21(10 -4-14-32-33-30)24(38)34(1 7-22(35)36)16-19-8-3-7-18 -6-1-2-9-20(18)19/h1-3,6- 9,21-22H,4-5,10-17H2,(H,3 1,39)/t21-,22+/m0/s1; JEFJDQXONGAAEJ-FCHUYYIVSA-N |
c1ccc2c(c1)cccc2CN3C[C@@H]4N(CCC(=O)N4[C @H](C3=O)CCCN=[N+]=[N-])C(=O)NCCCC(F)(F) F; c1ccc2c(c1)cccc2CN3CC4N(CCC(=O)N4C(C3 =O)CCCN=[N+]=[N-])C(=O)NCCCC(F)(F)F; FC( F)(F)CCCNC(=O)N1CCC(=O)N2[C@@H]1CN(Cc3cc cc4ccccc34)C(=O)[C@@H]2CCCN=[N+]=[N-]; F C(F)(F)CCCNC(=O)N1CCC(=O)N2[CH]1CN(Cc3cc cc4ccccc34)C(=O)[CH]2CCCN=[N+]=[N-] |
(6~{S},9~{a}~{S})-6-(3-azidopropyl)-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-~{N}-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide |
| 15478 | A1EEF CHEMBL5647037 |
28 | C30 H30 N6 O3 | InChI=1S/C30H30N6O3/c37-2 8-13-14-35(30(39)32-16-21 -7-2-1-3-8-21)27-19-34(18 -23-11-6-10-22-9-4-5-12-2 5(22)23)29(38)26(36(27)28 )15-24-17-31-20-33-24/h1- 12,17,20,26-27H,13-16,18- 19H2,(H,31,33)(H,32,39)/t 26-,27+/m0/s1; ZXICHRIOFQGVQP-RRPNLBNLSA-N |
O=C1CCN([C@H]2CN(Cc3cccc4ccccc34)C(=O)[C @H](Cc5[nH]cnc5)N12)C(=O)NCc6ccccc6; O=C 1CCN([CH]2CN(Cc3cccc4ccccc34)C(=O)[CH](C c5[nH]cnc5)N12)C(=O)NCc6ccccc6; c1ccc(cc 1)CNC(=O)N2CCC(=O)N3C2CN(C(=O)C3Cc4cnc[n H]4)Cc5cccc6c5cccc6; c1ccc(cc1)CNC(=O)N2 CCC(=O)N3[C@@H]2CN(C(=O)[C@@H]3Cc4cnc[nH ]4)Cc5cccc6c5cccc6 |
(6~{S},9~{a}~{S})-6-(1~{H}-imidazol-5-ylmethyl)-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-~{N}-(phenylmethyl)-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide |
| 15479 | A1EEG CHEMBL5641595 |
28 | C30 H34 N4 O3 | InChI=1S/C30H34N4O3/c1-21 (2)17-26-29(36)32(19-24-1 3-8-12-23-11-6-7-14-25(23 )24)20-27-33(16-15-28(35) 34(26)27)30(37)31-18-22-9 -4-3-5-10-22/h3-14,21,26- 27H,15-20H2,1-2H3,(H,31,3 7)/t26-,27+/m0/s1; HABVPTFNPWNZNJ-RRPNLBNLSA-N |
CC(C)CC1C(=O)N(CC2N1C(=O)CCN2C(=O)NCc3cc ccc3)Cc4cccc5c4cccc5; CC(C)C[C@H]1C(=O)N (C[C@H]2N1C(=O)CCN2C(=O)NCc3ccccc3)Cc4cc cc5c4cccc5; CC(C)C[CH]1N2[CH](CN(Cc3cccc 4ccccc34)C1=O)N(CCC2=O)C(=O)NCc5ccccc5; CC(C)C[C@@H]1N2[C@H](CN(Cc3cccc4ccccc34) C1=O)N(CCC2=O)C(=O)NCc5ccccc5 |
(6~{S},9~{a}~{S})-6-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-~{N}-(phenylmethyl)-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide |
| 15480 | A1EEK | 28 | C28 H35 F3 N4 O4 | InChI=1S/C28H35F3N4O4/c1- 4-18(2)25-26(37)33(16-19- 10-11-22(39-3)21-9-6-5-8- 20(19)21)17-23-34(15-12-2 4(36)35(23)25)27(38)32-14 -7-13-28(29,30)31/h5-6,8- 11,18,23,25H,4,7,12-17H2, 1-3H3,(H,32,38)/t18-,23+, 25-/m0/s1; ZCPTWZWAPHZUMM-UODBTFMRSA-N |
CC[C@H](C)[C@@H]1N2[C@H](CN(Cc3ccc(OC)c4 ccccc34)C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F; CCC(C)C1C(=O)N(CC2N1C(=O)CCN2C(=O)NCCCC (F)(F)F)Cc3ccc(c4c3cccc4)OC; CC[C@H](C)[ C@H]1C(=O)N(C[C@H]2N1C(=O)CCN2C(=O)NCCCC (F)(F)F)Cc3ccc(c4c3cccc4)OC; CC[CH](C)[C H]1N2[CH](CN(Cc3ccc(OC)c4ccccc34)C1=O)N( CCC2=O)C(=O)NCCCC(F)(F)F |
(6~{S},9~{a}~{S})-6-[(2~{S})-butan-2-yl]-8-[(4-methoxynaphthalen-1-yl)methyl]-4,7-bis(oxidanylidene)-~{N}-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide |
| 15481 | A1EEL | 17 | C28 H38 N4 O3 | InChI=1S/C28H38N4O3/c1-5- 19(3)16-29-28(35)31-15-14 -25(33)32-24(31)18-30(27( 34)26(32)20(4)6-2)17-22-1 2-9-11-21-10-7-8-13-23(21 )22/h7-13,19-20,24,26H,5- 6,14-18H2,1-4H3,(H,29,35) /t19-,20-,24+,26-/m0/s1; DSUXNYPFVGTLTM-NLVWIRSPSA-N |
CC[C@H](C)CNC(=O)N1CCC(=O)N2[C@@H]1CN(C( =O)[C@@H]2[C@@H](C)CC)Cc3cccc4c3cccc4; C CC(C)CNC(=O)N1CCC(=O)N2C1CN(C(=O)C2C(C)C C)Cc3cccc4c3cccc4; CC[CH](C)CNC(=O)N1CCC (=O)N2[CH]1CN(Cc3cccc4ccccc34)C(=O)[CH]2 [CH](C)CC; CC[C@H](C)CNC(=O)N1CCC(=O)N2[ C@@H]1CN(Cc3cccc4ccccc34)C(=O)[C@@H]2[C@ @H](C)CC |
(6~{S},9~{a}~{S})-6-[(2~{S})-butan-2-yl]-~{N}-[(2~{S})-2-methylbutyl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide |
| 15482 | A1EEN | 3 | C25 H25 N3 O7 | InChI=1S/C25H25N3O7/c1-15 (2)12-20(26-25(33)34-14-1 7-6-4-3-5-7-17)23(31)35-1 8-10-8-16(9-11-18)13-19-2 1(29)27-24(32)28-22(19)30 /h3-11,13,15,20H,12,14H2, 1-2H3,(H,26,33)(H2,27,28, 29,30,32)/t20-/m0/s1; RKVHWPXSRBFIBY-FQEVSTJZSA-N |
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)Oc2ccc (cc2)C=C3C(=O)NC(=O)NC3=O; CC(C)CC(C(=O) Oc1ccc(cc1)C=C2C(=O)NC(=O)NC2=O)NC(=O)OC c3ccccc3; CC(C)C[C@@H](C(=O)Oc1ccc(cc1)C =C2C(=O)NC(=O)NC2=O)NC(=O)OCc3ccccc3; CC (C)C[CH](NC(=O)OCc1ccccc1)C(=O)Oc2ccc(cc 2)C=C3C(=O)NC(=O)NC3=O |
[4-[[2,4,6-tris(oxidanylidene)-1,3-diazinan-5-ylidene]methyl]phenyl] (2~{S})-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate |
| 15483 | A1EEQ | 1 | C18 H13 Cl2 N3 O4 S | InChI=1S/C18H13Cl2N3O4S/c 19-12-6-7-15(14(20)10-12) 22-17-16(5-2-8-21-17)28(2 6,27)23-13-4-1-3-11(9-13) 18(24)25/h1-10,23H,(H,21, 22)(H,24,25); VNAUTIHXPAFTLF-UHFFFAOYSA-N |
c1cc(cc(c1)NS(=O)(=O)c2cccnc2Nc3ccc(cc3C l)Cl)C(=O)O; OC(=O)c1cccc(N[S](=O)(=O)c2 cccnc2Nc3ccc(Cl)cc3Cl)c1 |
3-[[2-[(2,4-dichlorophenyl)amino]pyridin-3-yl]sulfonylamino]benzoic acid |
| 15484 | A1EER | 2 | C33 H64 O16 P2 | InChI=1S/C33H64O16P2/c1-3 -5-7-9-11-13-15-17-19-21- 26(34)45-23-25(47-27(35)2 2-20-18-16-14-12-10-8-6-4 -2)24-46-51(43,44)49-33-3 0(38)28(36)32(29(37)31(33 )39)48-50(40,41)42/h25,28 -33,36-39H,3-24H2,1-2H3,( H,43,44)(H2,40,41,42)/t25 -,28-,29+,30-,31-,32-,33+ /m1/s1; XDBDEBIYNKTSHI-LJPZONEXSA-N |
CCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@ @H]1[C@H](O)[C@H](O)[C@H](O[P](O)(O)=O)[ C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCC; CCCCCC CCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C @H](C([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)OC( =O)CCCCCCCCCCC; CCCCCCCCCCCC(=O)OCC(COP( =O)(O)OC1C(C(C(C(C1O)O)OP(=O)(O)O)O)O)OC (=O)CCCCCCCCCCC; CCCCCCCCCCCC(=O)OC[CH]( CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P ](O)(O)=O)[CH](O)[CH]1O)OC(=O)CCCCCCCCCC C |
[(2R)-2-dodecanoyloxy-3-[oxidanyl-[(2R,3R,5S,6R)-2,3,5,6-tetrakis(oxidanyl)-4-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] dodecanoate |
| 15485 | A1EEW | 1 | C36 H39 Cl2 F N8 O3 | InChI=1S/C36H39Cl2FN8O3/c 1-21(33-28(37)19-41-20-29 (33)38)50-26-4-5-31-27(17 -26)35(45-44-31)43-34-30( 39)15-25(16-32(34)42-36(4 8)23(18-40)14-22-2-3-22)4 6-8-6-24(7-9-46)47-10-12- 49-13-11-47/h4-5,15-17,19 -24H,2-3,6-14H2,1H3,(H,42 ,48)(H2,43,44,45)/t21-,23 +/m1/s1; CRSNSQWEEMLLEQ-GGAORHGYSA-N |
CC(c1c(cncc1Cl)Cl)Oc2ccc3c(c2)c(n[nH]3)N c4c(cc(cc4F)N5CCC(CC5)N6CCOCC6)NC(=O)C(C C7CC7)C#N; C[C@H](c1c(cncc1Cl)Cl)Oc2ccc3 c(c2)c(n[nH]3)Nc4c(cc(cc4F)N5CCC(CC5)N6C COCC6)NC(=O)[C@@H](CC7CC7)C#N; C[C@@H](O c1ccc2[nH]nc(Nc3c(F)cc(cc3NC(=O)[C@@H](C C4CC4)C#N)N5CCC(CC5)N6CCOCC6)c2c1)c7c(Cl )cncc7Cl; C[CH](Oc1ccc2[nH]nc(Nc3c(F)cc( cc3NC(=O)[CH](CC4CC4)C#N)N5CCC(CC5)N6CCO CC6)c2c1)c7c(Cl)cncc7Cl |
(2~{S})-~{N}-[2-[[5-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-1~{H}-indazol-3-yl]amino]-3-fluoranyl-5-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-2-cyano-3-cyclopropyl-propanamide |
| 15486 | A1EEX | 1 | C24 H20 Cl2 F N5 O3 | InChI=1S/C24H20Cl2FN5O3/c 1-3-20(33)29-19-6-4-5-17( 27)22(19)24(34)30-23-14-9 -13(7-8-18(14)31-32-23)35 -12(2)21-15(25)10-28-11-1 6(21)26/h4-12H,3H2,1-2H3, (H,29,33)(H2,30,31,32,34) /t12-/m1/s1; XSIAONNAGZYCCU-GFCCVEGCSA-N |
CCC(=O)Nc1cccc(F)c1C(=O)Nc2n[nH]c3ccc(O[ CH](C)c4c(Cl)cncc4Cl)cc23; CCC(=O)Nc1ccc c(F)c1C(=O)Nc2n[nH]c3ccc(O[C@H](C)c4c(Cl )cncc4Cl)cc23; CCC(=O)Nc1cccc(c1C(=O)Nc2 c3cc(ccc3[nH]n2)O[C@H](C)c4c(cncc4Cl)Cl) F; CCC(=O)Nc1cccc(c1C(=O)Nc2c3cc(ccc3[nH ]n2)OC(C)c4c(cncc4Cl)Cl)F |
~{N}-[5-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-1~{H}-indazol-3-yl]-2-fluoranyl-6-(propanoylamino)benzamide |
| 15487 | A1EEY CHEMBL498 DB00672 |
2 | C10 H13 Cl N2 O3 S | InChI=1S/C10H13ClN2O3S/c1 -2-7-12-10(14)13-17(15,16 )9-5-3-8(11)4-6-9/h3-6H,2 ,7H2,1H3,(H2,12,13,14); RKWGIWYCVPQPMF-UHFFFAOYSA-N |
CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl; CCCNC(= O)N[S](=O)(=O)c1ccc(Cl)cc1 |
Chlorpropamide |
| 15488 | A1EEZ | 1 | C8 H15 N O7 | InChI=1S/C8H15NO7/c1-3(11 )9-5(8(15)16)7(14)6(13)4( 12)2-10/h4-7,10,12-14H,2H 2,1H3,(H,9,11)(H,15,16)/t 4-,5?,6+,7+/m0/s1; LZKNVSNNPRQZJB-LMMQKCLSSA-N |
CC(=O)N[C@H]([C@H]([C@@H]([C@@H](CO)O)O) O)C(=O)O; CC(=O)N[CH]([CH](O)[CH](O)[CH] (O)CO)C(O)=O; CC(=O)NC(C(C(C(CO)O)O)O)C( =O)O; CC(=O)N[C@H]([C@@H](O)[C@H](O)[C@H ](O)CO)C(O)=O |
(2~{R},3~{R},4~{S},5~{R})-2-acetamido-3,4,5,6-tetrakis(oxidanyl)hexanoic acid; 2-(acetylamino)-2-deoxy-D-gluconic acid |
| 15489 | A1EF0 | 2 | C18 H17 N O3 | InChI=1S/C18H17NO3/c1-12( 20)18-11-16(17-6-4-5-7-19 (17)18)13-8-14(21-2)10-15 (9-13)22-3/h4-11H,1-3H3; FTNILURDQGAJNO-UHFFFAOYSA-N |
COc1cc(OC)cc(c1)c2cc(n3ccccc23)C(C)=O; C C(=O)c1cc(c2n1cccc2)c3cc(cc(c3)OC)OC |
1-[1-(3,5-dimethoxyphenyl)indolizin-3-yl]ethanone |
| 15490 | A1EF1 CHEMBL88588 |
2 | C24 H32 N2 O4 | InChI=1S/C24H32N2O4/c1-26 (2)24(12-8-9-13-24)17-25- 23(27)19-14-20(28-3)22(21 (15-19)29-4)30-16-18-10-6 -5-7-11-18/h5-7,10-11,14- 15H,8-9,12-13,16-17H2,1-4 H3,(H,25,27); ZCYOBMASPXQBSZ-UHFFFAOYSA-N |
CN(C)C1(CCCC1)CNC(=O)c2cc(c(c(c2)OC)OCc3 ccccc3)OC; COc1cc(cc(OC)c1OCc2ccccc2)C(= O)NCC3(CCCC3)N(C)C |
~{N}-[[1-(dimethylamino)cyclopentyl]methyl]-3,5-dimethoxy-4-phenylmethoxy-benzamide |
| 15491 | A1EF2 | 52 | C40 H58 | InChI=1S/C40H58/c1-33(2)1 9-13-23-37(7)27-17-31-39( 9)29-15-25-35(5)21-11-12- 22-36(6)26-16-30-40(10)32 -18-28-38(8)24-14-20-34(3 )4/h11-12,15-17,19-22,25- 31H,13-14,18,23-24,32H2,1 -10H3/b12-11+,25-15+,26-1 6+,31-17+,35-21+,36-22+,3 7-27+,38-28+,39-29+,40-30 +; ATCICVFRSJQYDV-XILUKMICSA-N |
CC(C)=CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C )C=CC=C(C)C=CC=C(C)CCC=C(C)C; CC(=CCCC(= CCCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C )CCC=C(C)C)C)C)C)C; CC(C)=CCCC(/C)=C/CC\ C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\ C=C\C=C(C)\CCC=C(C)C; CC(=CCC/C(=C/CC/C( =C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/ C=C(\C)/CCC=C(C)C)/C)/C)/C)C |
(6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},26~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26,30-dodecaene; Neurosporene; Neurosporin |
| 15492 | A1EF3 CHEMBL4228903 DB16271 |
1 | C21 H34 N2 O5 | InChI=1S/C21H34N2O5/c1-6- 7-10-28-19-17(25-4)13-16( 14-18(19)26-5)20(24)22-15 -21(23(2)3)8-11-27-12-9-2 1/h13-14H,6-12,15H2,1-5H3 ,(H,22,24); JQUVQWMHZSYCRQ-UHFFFAOYSA-N |
CCCCOc1c(cc(cc1OC)C(=O)NCC2(CCOCC2)N(C)C )OC; CCCCOc1c(OC)cc(cc1OC)C(=O)NCC2(CCOC C2)N(C)C |
4-butoxy-~{N}-[[4-(dimethylamino)oxan-4-yl]methyl]-3,5-dimethoxy-benzamide |
| 15493 | A1EF4 | 1 | C19 H16 Cl F N2 O4 | InChI=1S/C19H16ClFN2O4/c1 -9-17(10(2)27-23-9)11-6-1 4(20)18(15(21)7-11)22-16- 5-4-12(26-3)8-13(16)19(24 )25/h4-8,22H,1-3H3,(H,24, 25); LPUCIEIAOLPFAI-UHFFFAOYSA-N |
COc1ccc(Nc2c(F)cc(cc2Cl)c3c(C)onc3C)c(c1 )C(O)=O; Cc1c(c(on1)C)c2cc(c(c(c2)Cl)Nc3 ccc(cc3C(=O)O)OC)F |
2-[[2-chloranyl-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoranyl-phenyl]amino]-5-methoxy-benzoic acid |
| 15494 | A1EF5 | 1 | C16 H13 Cl2 N3 O2 S | InChI=1S/C16H13Cl2N3O2S/c 1-7-13(8(2)21-20-7)9-5-10 (17)14(11(18)6-9)19-12-3- 4-24-15(12)16(22)23/h3-6, 19H,1-2H3,(H,20,21)(H,22, 23); LPPYVZNSYHOKKW-UHFFFAOYSA-N |
Cc1[nH]nc(C)c1c2cc(Cl)c(Nc3ccsc3C(O)=O)c (Cl)c2; Cc1c(c(n[nH]1)C)c2cc(c(c(c2)Cl)N c3ccsc3C(=O)O)Cl |
3-[[2,6-bis(chloranyl)-4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]amino]thiophene-2-carboxylic acid |
| 15495 | A1EF6 | 2 | C4 H7 N O S | InChI=1S/C4H7NOS/c1-5-4(6 )2-3-7/h2-3,7H,1H3,(H,5,6 )/b3-2+; BYVOHKLWUDZCNW-NSCUHMNNSA-N |
CNC(=O)\C=C\S; CNC(=O)/C=C/S; CNC(=O)C=C S |
(Z)-N-methyl-3-sulfanyl-prop-2-enamide; SCHEMBL25458780 |
| 15496 | A1EF7 | 1 | C14 H13 N O2 Se | InChI=1S/C14H13NO2Se/c1-1 7-12-8-4-3-7-11(12)15-14( 16)10-6-2-5-9-13(10)18/h2 -9,18H,1H3,(H,15,16); DGVCWDGVOWMWNP-UHFFFAOYSA-N |
COc1ccccc1NC(=O)c2ccccc2[SeH] | N-(2-methoxyphenyl)-2-selanyl-benzamide |
| 15497 | A1EF8 CHEMBL325066 |
1 | C8 H6 N2 O2 | InChI=1S/C8H6N2O2/c11-10( 12)7-2-1-6-3-4-9-8(6)5-7/ h1-5,9H; PSWCIARYGITEOY-UHFFFAOYSA-N |
[O-][N+](=O)c1ccc2cc[nH]c2c1; c1cc(cc2c1 cc[nH]2)[N+](=O)[O-] |
6-nitro-1~{H}-indole |
| 15498 | A1EF9 CHEMBL2058807 |
4 | C23 H30 F3 N5 O4 S | InChI=1S/C23H30F3N5O4S/c1 -29-20(16-21(28-29)23(24, 25)26)22(32)27-17-5-7-19( 8-6-17)36(33,34)31-10-3-2 -4-18(31)9-11-30-12-14-35 -15-13-30/h5-8,16,18H,2-4 ,9-15H2,1H3,(H,27,32)/t18 -/m0/s1; JVZHTUQIMBYDSX-SFHVURJKSA-N |
Cn1nc(cc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CC CC[CH]3CCN4CCOCC4)C(F)(F)F; Cn1c(cc(n1)C (F)(F)F)C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCC[ C@H]3CCN4CCOCC4; Cn1c(cc(n1)C(F)(F)F)C(= O)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3CCN4CCOCC4 ; Cn1nc(cc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3 CCCC[C@H]3CCN4CCOCC4)C(F)(F)F |
2-methyl-~{N}-[4-[(2~{S})-2-(2-morpholin-4-ylethyl)piperidin-1-yl]sulfonylphenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide |
| 15499 | A1EFA | 1 | C10 H9 N O | InChI=1S/C10H9NO/c12-7-8- 3-4-10-9(6-8)2-1-5-11-10/ h1-6,12H,7H2; YQEJIIUSNDZIGO-UHFFFAOYSA-N |
c1cc2cc(ccc2nc1)CO; OCc1ccc2ncccc2c1 | 6-Quinolinylmethanol |
| 15500 | A1EFB CHEMBL129399 |
1 | C11 H17 N3 | InChI=1S/C11H17N3/c1-13-5 -7-14(8-6-13)11-4-2-3-10( 12)9-11/h2-4,9H,5-8,12H2, 1H3; RJGHJWKQCJAJEP-UHFFFAOYSA-N |
CN1CCN(CC1)c2cccc(c2)N; CN1CCN(CC1)c2ccc c(N)c2 |
3-(4-methylpiperazin-1-yl)aniline; 148546-99-0 |
| 15501 | A1EFC | 1 | C11 H10 N2 O | InChI=1S/C11H10N2O/c14-7- 9-2-1-3-10(4-9)11-5-12-8- 13-6-11/h1-6,8,14H,7H2; PUCNXFUXTNDXKP-UHFFFAOYSA-N |
c1cc(cc(c1)c2cncnc2)CO; OCc1cccc(c1)c2cn cnc2 |
(3-pyrimidin-5-ylphenyl)methanol |
| 15502 | A1EFD | 1 | C9 H10 O2 | InChI=1S/C9H10O2/c10-6-8- 3-1-2-7-4-5-11-9(7)8/h1-3 ,10H,4-6H2; WUXXIPOWZJYRNE-UHFFFAOYSA-N |
OCc1cccc2CCOc12; c1cc2c(c(c1)CO)OCC2 | 2,3-dihydro-1-benzofuran-7-ylmethanol; 151155-53-2 |
| 15503 | A1EFE CHEMBL3792871 |
1 | C7 H6 N2 O S | InChI=1S/C7H6N2OS/c10-4-5 -1-2-6-7(3-5)9-11-8-6/h1- 3,10H,4H2; XJUBKVSCNJIWMB-UHFFFAOYSA-N |
OCc1ccc2nsnc2c1; c1cc2c(cc1CO)nsn2 | 2,1,3-benzothiadiazol-5-ylmethanol; 89795-51-7 |
| 15504 | A1EFF | 1 | C6 H10 N2 O | InChI=1S/C6H10N2O/c1-5-3- 6(4-9)8(2)7-5/h3,9H,4H2,1 -2H3; GUJDKMVLHCJODO-UHFFFAOYSA-N |
Cc1cc(n(n1)C)CO; Cn1nc(C)cc1CO | (2,5-dimethylpyrazol-3-yl)methanol; 57012-20-1 |
| 15505 | A1EFG | 1 | C6 H6 O3 | InChI=1S/C6H6O3/c1-4-5(6( 7)8)2-3-9-4/h2-3H,1H3,(H, 7,8); CFGQZVOVFIZRMN-UHFFFAOYSA-N |
Cc1occc1C(O)=O; Cc1c(cco1)C(=O)O | 2-methylfuran-3-carboxylic acid; 6947-94-0 |
| 15506 | A1EFK | 4 | C22 H21 N2 O S | InChI=1S/C22H21N2OS/c1-23 -20-10-4-5-11-21(20)26-22 (23)12-6-7-17-13-14-24(15 -16-25)19-9-3-2-8-18(17)1 9/h2-14,25H,15-16H2,1H3/b 12-6+,17-7+; PJCOGOQQSAYMCD-MVMFNSJQSA-N |
C[N]1=C(Sc2c1cccc2)C=CC=C3C=CN(c4c3cccc4 )CCO; C[N]1=C(Sc2c1cccc2)/C=C/C=C/3\C=CN (c4c3cccc4)CCO; C[n]1c(sc2ccccc12)C=CC=C 3C=CN(CCO)c4ccccc34; C[n]1c(sc2ccccc12)\ C=C\C=C3/C=CN(CCO)c4ccccc34 |
2-[(4~{E})-4-[(~{E})-3-(3-methyl-1,3-benzothiazol-2-yl)prop-2-enylidene]quinolin-1-yl]ethanol |
| 15507 | A1EFL | 10 | C23 H21 F N4 O2 S | InChI=1S/C23H21FN4O2S/c1- 25-22-8-3-16(13-27-22)15- 2-4-17(26-12-15)5-9-23-28 -20-7-6-19(10-21(20)31-23 )30-14-18(29)11-24/h2-10, 12-13,18,29H,11,14H2,1H3, (H,25,27)/b9-5+/t18-/m0/s 1; XQKIHSWMPMZBNJ-YXOJNZSOSA-N |
CNc1ccc(cn1)c2ccc(nc2)C=Cc3nc4ccc(cc4s3) OCC(CF)O; CNc1ccc(cn1)c2ccc(C=Cc3sc4cc(O C[CH](O)CF)ccc4n3)nc2; CNc1ccc(cn1)c2ccc (\C=C\c3sc4cc(OC[C@@H](O)CF)ccc4n3)nc2; CNc1ccc(cn1)c2ccc(nc2)/C=C/c3nc4ccc(cc4s 3)OC[C@H](CF)O |
(2~{R})-1-fluoranyl-3-[[2-[(~{E})-2-[5-[6-(methylamino)pyridin-3-yl]pyridin-2-yl]ethenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol |
| 15508 | A1EFM | 8 | C25 H49 O10 P | InChI=1S/C25H49O10P/c1-3- 5-7-9-11-13-15-17-25(29)3 5-23(21-34-36(30,31)33-19 -22(27)18-26)20-32-24(28) 16-14-12-10-8-6-4-2/h22-2 3,26-27H,3-21H2,1-2H3,(H, 30,31)/t22-,23+/m0/s1; OPEOXRZNASBKOI-XZOQPEGZSA-N |
CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)COP (=O)(O)OC[C@H](CO)O; CCCCCCCCCC(=O)OC(CO C(=O)CCCCCCCC)COP(=O)(O)OCC(CO)O; CCCCCC CCCC(=O)O[CH](COC(=O)CCCCCCCC)CO[P](O)(= O)OC[CH](O)CO; CCCCCCCCCC(=O)O[C@H](COC( =O)CCCCCCCC)CO[P](O)(=O)OC[C@@H](O)CO |
[(2~{R})-1-[[(2~{S})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-3-nonanoyloxy-propan-2-yl] decanoate |
| 15509 | A1EFN | 0 | C17 H20 N5 O6 P | InChI=1S/C17H20N5O6P/c18- 16-15-17(20-9-21(16)7-11- 4-2-1-3-5-11)22(10-19-15) 14-6-12(23)13(28-14)8-27- 29(24,25)26/h1-5,9-10,12- 14,18,23H,6-8H2,(H2,24,25 ,26)/b18-16-/t12-,13+,14+ /m0/s1; VOTNTSLRIQPLTA-IFMMWNIESA-N |
O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C( =N)N(Cc4ccccc4)C=Nc23; O[C@H]1C[C@@H](O[ C@@H]1CO[P](O)(O)=O)n2cnc3C(=N)N(Cc4cccc c4)C=Nc23; c1ccc(cc1)CN2C=Nc3c(ncn3C4CC( C(O4)COP(=O)(O)O)O)C2=N; [H]/N=C\1/c2c(n (cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O) O)N=CN1Cc4ccccc4 |
[(2R,3S,5R)-5-[6-azanylidene-1-(phenylmethyl)purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
| 15510 | A1EFO CHEMBL1650458 |
4 | C7 H7 N O2 | InChI=1S/C7H7NO2/c1-5-3-2 -4-6(8-5)7(9)10/h2-4H,1H3 ,(H,9,10); LTUUGSGSUZRPRV-UHFFFAOYSA-N |
Cc1cccc(n1)C(O)=O; Cc1cccc(n1)C(=O)O | 6-methylpyridine-2-carboxylic acid |
| 15511 | A1EFP | 6 | C6 H6 O3 S | InChI=1S/C6H6O3S/c1-9-4-2 -3-10-5(4)6(7)8/h2-3H,1H3 ,(H,7,8); LSSMRBBQCHSDNS-UHFFFAOYSA-N |
COc1ccsc1C(=O)O; COc1ccsc1C(O)=O | 3-methoxythiophene-2-carboxylic acid |
| 15512 | A1EFQ CHEMBL3275951 |
5 | C5 H6 N2 O | InChI=1S/C5H6N2O/c1-4(8)5 -2-3-6-7-5/h2-3H,1H3,(H,6 ,7); BHTZCIGVYSJBQB-UHFFFAOYSA-N |
CC(=O)c1cc[nH]n1 | 1-(1H-pyrazol-3-yl)ethanone |
| 15513 | A1EFR | 2 | C24 H32 N2 O3 | InChI=1S/C24H32N2O3/c1-3- 7-20-10-11-23(24(16-20)28 -2)29-19-22(27)18-26-14-1 2-25(13-15-26)17-21-8-5-4 -6-9-21/h3-11,16,22,27H,1 2-15,17-19H2,1-2H3/b7-3+/ t22-/m0/s1; GXTSPQLTLPKKOH-RJOTYRNVSA-N |
COc1cc(C=CC)ccc1OC[CH](O)CN2CCN(CC2)Cc3c cccc3; CC=Cc1ccc(c(c1)OC)OCC(CN2CCN(CC2) Cc3ccccc3)O; COc1cc(\C=C\C)ccc1OC[C@@H]( O)CN2CCN(CC2)Cc3ccccc3; C/C=C/c1ccc(c(c1 )OC)OC[C@H](CN2CCN(CC2)Cc3ccccc3)O |
(2~{S})-1-[2-methoxy-4-[(~{E})-prop-1-enyl]phenoxy]-3-[4-(phenylmethyl)piperazin-1-yl]propan-2-ol |
| 15514 | A1EFT | 0 | C34 H32 Cl F N8 O5 | InChI=1S/C34H32ClFN8O5/c1 -48-25-7-3-5-23(36)27(25) 29-22-13-18(35)8-10-20(22 )28-17(15-39-29)16-40-34( 42-28)41-19-9-11-21(26(14 -19)49-2)30-31(45)44-33(4 3-30)38-12-4-6-24(37)32(4 6)47/h3,5,7-11,13-14,16,2 4,30H,4,6,12,15,37H2,1-2H 3,(H,46,47)(H,40,41,42)(H 2,38,43,44,45)/t24-,30+/m 0/s1; CNANQAPNLZLTTG-QABMSTFYSA-N |
COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4c3n2)c5c( F)cccc5OC)ccc1[CH]6NC(=NC6=O)NCCC[CH](N) C(O)=O; COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4c 3n2)c5c(F)cccc5OC)ccc1[C@H]6NC(=NC6=O)NC CC[C@H](N)C(O)=O; COc1cccc(c1C2=NCc3cnc( nc3-c4c2cc(cc4)Cl)Nc5ccc(c(c5)OC)C6C(=O) N=C(N6)NCCCC(C(=O)O)N)F; COc1cccc(c1C2=N Cc3cnc(nc3-c4c2cc(cc4)Cl)Nc5ccc(c(c5)OC) [C@@H]6C(=O)N=C(N6)NCCC[C@@H](C(=O)O)N)F |
(2~{S})-2-azanyl-5-[[(5~{R})-5-[4-[[9-chloranyl-7-(2-fluoranyl-6-methoxy-phenyl)-5~{H}-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxy-phenyl]-4-oxidanylidene-1,5-dihydroimidazol-2-yl]amino]pentanoic acid |
| 15515 | A1EFU | 216 | C41 H58 O2 | InChI=1S/C41H58O2/c1-33(2 )19-14-22-36(5)25-17-28-3 7(6)26-15-23-34(3)20-12-1 3-21-35(4)24-16-27-38(7)2 9-18-30-39(8)31-32-40(42) 41(9,10)43-11/h12-13,15-1 6,18-21,23-27,29-32H,14,1 7,22,28H2,1-11H3; ZQFURSYWJPLAJR-UHFFFAOYSA-N |
COC(C)(C)C(=O)\C=C\C(C)=C\C=C\C(C)=C\C=C \C(C)=C\C=C\C=C(C)\C=C\C=C(C)\CC\C=C(C)\ CCC=C(C)C; CC(=CCCC(=CCCC(=CC=CC(=CC=CC= C(C)C=CC=C(C)C=CC=C(C)C=CC(=O)C(C)(C)OC) C)C)C)C; CC(=CCC/C(=C/CCC(=CC=CC(=C/C=C/ C=C(C)C=CC=C(C)C=CC=C(C)/C=C/C(=O)C(C)(C )OC)C)C)/C)C; COC(C)(C)C(=O)C=CC(C)=CC=C C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C )CCC=C(C)C |
(4~{E},16~{E},26~{E})-2-methoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-3-one; Spheroidenone |
| 15516 | A1EFV CHEMBL1241671 |
2 | C18 H19 N O4 | InChI=1S/C18H19NO4/c1-3-1 9(4-2)12-9-10-15(16(20)11 -12)17(21)13-7-5-6-8-14(1 3)18(22)23/h5-11,20H,3-4H 2,1-2H3,(H,22,23); FQNKTJPBXAZUGC-UHFFFAOYSA-N |
CCN(CC)c1ccc(c(O)c1)C(=O)c2ccccc2C(O)=O; CCN(CC)c1ccc(c(c1)O)C(=O)c2ccccc2C(=O)O |
2-[4-(diethylamino)-2-oxidanyl-phenyl]carbonylbenzoic acid |
| 15517 | A1EFW | 2 | C6 H11 F O5 | InChI=1S/C6H11FO5/c7-3-2( 1-8)12-6(11)5(10)4(3)9/h2 -6,8-11H,1H2/t2-,3-,4+,5- ,6+/m1/s1; FIHYONSINSKFAH-DVKNGEFBSA-N |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O )O)F)O; OC[CH]1O[CH](O)[CH](O)[CH](O)[CH ]1F; C(C1C(C(C(C(O1)O)O)O)F)O; OC[C@H]1O [C@H](O)[C@H](O)[C@@H](O)[C@@H]1F |
(2~{S},3~{R},4~{R},5~{S},6~{R})-5-fluoranyl-6-(hydroxymethyl)oxane-2,3,4-triol |
| 15518 | A1EFY CHEMBL64054 |
3 | C12 H15 N3 O3 S | InChI=1S/C12H15N3O3S/c1-1 8-11-2-4-12(5-3-11)19(16, 17)15-7-6-10-8-13-9-14-10 /h2-5,8-9,15H,6-7H2,1H3,( H,13,14); UTGKZTJNMQHXAT-UHFFFAOYSA-N |
COc1ccc(cc1)[S](=O)(=O)NCCc2[nH]cnc2; CO c1ccc(cc1)S(=O)(=O)NCCc2cnc[nH]2 |
~{N}-[2-(1~{H}-imidazol-5-yl)ethyl]-4-methoxy-benzenesulfonamide |
| 15519 | A1EFZ | 4 | C23 H23 N3 O3 | InChI=1S/C23H23N3O3/c1-4- 21(27)20-13-17(19-7-5-6-9 -26(19)20)16-11-22(28-2)1 8(23(12-16)29-3)14-25-10- 8-24-15-25/h5-13,15H,4,14 H2,1-3H3; HNTMUAFBKMLFSP-UHFFFAOYSA-N |
CCC(=O)c1cc(c2cc(OC)c(Cn3ccnc3)c(OC)c2)c 4ccccn14; CCC(=O)c1cc(c2n1cccc2)c3cc(c(c (c3)OC)Cn4ccnc4)OC |
1-[1-[4-(imidazol-1-ylmethyl)-3,5-dimethoxy-phenyl]indolizin-3-yl]propan-1-one |
| 15520 | A1EG0 | 4 | C12 H11 B N2 O5 | InChI=1S/C12H11BN2O5/c16- 12(17)10-8(6-15-5-1-4-14- 15)2-3-9-11(10)20-13(18)7 -19-9/h1-5,18H,6-7H2,(H,1 6,17); VHKIDNUOLGPNSF-UHFFFAOYSA-N |
B1(COc2ccc(c(c2O1)C(=O)O)Cn3cccn3)O; OB1 COc2ccc(Cn3cccn3)c(C(O)=O)c2O1 |
2-oxidanyl-7-(pyrazol-1-ylmethyl)-3~{H}-1,4,2-benzodioxaborinine-8-carboxylic acid |
| 15521 | A1EG1 | 0 | C33 H41 N11 O4 | InChI=1S/C33H41N11O4/c1-2 -10-36-30(45)26-18-27(38- 28-17-25(40-41-28)21-7-8- 21)39-33(37-26)43-14-12-4 2(13-15-43)19-20-6-9-22-2 3(16-20)31(46)44(29(22)35 )11-4-3-5-24(34)32(47)48/ h1,6,9,16-18,21,24,31,35, 46H,3-5,7-8,10-15,19,34H2 ,(H,36,45)(H,47,48)(H2,37 ,38,39,40,41)/b35-29-/t24 -,31-/m0/s1; BYOMHCLQZDOHLU-WSDWSCBJSA-N |
[H]/N=C\1/c2ccc(cc2[C@@H](N1CCCC[C@@H](C (=O)O)N)O)CN3CCN(CC3)c4nc(cc(n4)Nc5cc(n[ nH]5)C6CC6)C(=O)NCC#C; N[CH](CCCCN1[CH]( O)c2cc(CN3CCN(CC3)c4nc(Nc5[nH]nc(c5)C6CC 6)cc(n4)C(=O)NCC#C)ccc2C1=N)C(O)=O; N[C@ @H](CCCCN1[C@@H](O)c2cc(CN3CCN(CC3)c4nc( Nc5[nH]nc(c5)C6CC6)cc(n4)C(=O)NCC#C)ccc2 C1=N)C(O)=O; C#CCNC(=O)c1cc(nc(n1)N2CCN( CC2)Cc3ccc4c(c3)C(N(C4=N)CCCCC(C(=O)O)N) O)Nc5cc(n[nH]5)C6CC6 |
(2~{S})-2-azanyl-6-[(1~{S})-3-azanylidene-6-[[4-[4-[(3-cyclopropyl-1~{H}-pyrazol-5-yl)amino]-6-(prop-2-ynylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1-oxidanyl-1~{H}-isoindol-2-yl]hexanoic acid |
| 15522 | A1EG2 | 10 | C9 H10 O4 | InChI=1S/C9H10O4/c10-7-3- 1-2-6(9(7)13)4-5-8(11)12/ h1-3,10,13H,4-5H2,(H,11,1 2); QZDSXQJWBGMRLU-UHFFFAOYSA-N |
c1cc(c(c(c1)O)O)CCC(=O)O; OC(=O)CCc1cccc (O)c1O |
3-[2,3-bis(oxidanyl)phenyl]propanoic acid |
| 15523 | A1EG3 | 28 | C23 H22 Br N5 O | InChI=1S/C23H22BrN5O/c1-1 5-9-21-20(14-29(15)13-18- 4-2-3-17(10-18)11-25)22(3 0)28-23(27-21)26-12-16-5- 7-19(24)8-6-16/h2-8,10,15 H,9,12-14H2,1H3,(H2,26,27 ,28,30)/t15-/m1/s1; ZBPOHFMDQNQRRG-OAHLLOKOSA-N |
C[CH]1CC2=C(CN1Cc3cccc(c3)C#N)C(=O)NC(=N 2)NCc4ccc(Br)cc4; CC1CC2=C(CN1Cc3cccc(c3 )C#N)C(=O)NC(=N2)NCc4ccc(cc4)Br; C[C@@H] 1CC2=C(CN1Cc3cccc(c3)C#N)C(=O)NC(=N2)NCc 4ccc(Br)cc4; C[C@@H]1CC2=C(CN1Cc3cccc(c3 )C#N)C(=O)NC(=N2)NCc4ccc(cc4)Br |
3-[[(7~{R})-2-[(4-bromophenyl)methylamino]-7-methyl-4-oxidanylidene-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzenecarbonitrile |
| 15524 | A1EG5 | 1 | C8 H9 N | InChI=1S/C8H9N/c1-7(2)8-5 -3-4-6-9-8/h3-6H,1H2,2H3; MJKIORXNEJFOPX-UHFFFAOYSA-N |
CC(=C)c1ccccn1 | 2-prop-1-en-2-ylpyridine |
| 15525 | A1EG7 CHEMBL284616 DB12029 |
2 | C16 H18 O9 | InChI=1S/C16H18O9/c17-9-3 -1-8(5-10(9)18)2-4-13(20) 25-12-7-16(24,15(22)23)6- 11(19)14(12)21/h1-5,11-12 ,14,17-19,21,24H,6-7H2,(H ,22,23)/b4-2+/t11-,12-,14 -,16+/m1/s1; CWVRJTMFETXNAD-JUHZACGLSA-N |
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)/C=C/c2cc c(O)c(O)c2)[C@@H]1O)C(O)=O; c1cc(c(cc1/C =C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O) (C(=O)O)O)O)O; c1cc(c(cc1C=CC(=O)OC2CC(C C(C2O)O)(C(=O)O)O)O)O; O[CH]1C[C](O)(C[C H](OC(=O)C=Cc2ccc(O)c(O)c2)[CH]1O)C(O)=O |
(1S,3R,4R,5R)-3-[(E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxy-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid; CHLOROGENIC ACID |
| 15526 | A1EG8 CHEMBL416526 DB01445 |
1 | C12 H16 N2 O | InChI=1S/C12H16N2O/c1-14( 2)6-5-9-8-13-12-4-3-10(15 )7-11(9)12/h3-4,7-8,13,15 H,5-6H2,1-2H3; VTTONGPRPXSUTJ-UHFFFAOYSA-N |
CN(C)CCc1c[nH]c2ccc(O)cc12; CN(C)CCc1c[n H]c2c1cc(cc2)O |
Bufotenin; N,N-Dimethyl-5-hydroxytryptamine |
| 15527 | A1EG9 | 1 | C13 H19 N2 O | InChI=1S/C13H19N2O/c1-15( 2,3)7-6-10-9-14-13-5-4-11 (16)8-12(10)13/h4-5,8-9,1 4,16H,6-7H2,1-3H3; LTBMTFANUCBSEL-UHFFFAOYSA-N |
C[N](C)(C)CCc1c[nH]c2c1cc(cc2)O; C[N](C) (C)CCc1c[nH]c2ccc(O)cc12 |
Cinobufotenine; N,N,N-Trimethylserotonin |
| 15528 | A1EGA CHEMBL251343 |
1 | C17 H19 F3 N4 O3 S | InChI=1S/C17H19F3N4O3S/c1 -23-14(11-15(22-23)17(18, 19)20)16(25)21-12-5-7-13( 8-6-12)28(26,27)24-9-3-2- 4-10-24/h5-8,11H,2-4,9-10 H2,1H3,(H,21,25); OJDLQNVQEAZKSL-UHFFFAOYSA-N |
Cn1c(cc(n1)C(F)(F)F)C(=O)Nc2ccc(cc2)S(=O )(=O)N3CCCCC3; Cn1nc(cc1C(=O)Nc2ccc(cc2) [S](=O)(=O)N3CCCCC3)C(F)(F)F |
2-methyl-~{N}-(4-piperidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide |
| 15529 | A1EGB CHEMBL246746 |
1 | C7 H5 Cl N2 | InChI=1S/C7H5ClN2/c8-6-1- 2-7-5(3-6)4-9-10-7/h1-4H, (H,9,10); FVNCILPDWNBPLK-UHFFFAOYSA-N |
c1cc2c(cc1Cl)c[nH]n2; Clc1ccc2n[nH]cc2c1 | 5-chloranyl-2~{H}-indazole |
| 15530 | A1EGD | 1 | C8 H9 N3 S | InChI=1S/C8H9N3S/c1-4-2-5 (9)7-6(3-4)12-8(10)11-7/h 2-3H,9H2,1H3,(H2,10,11); ATMSLSAMHWYQBB-UHFFFAOYSA-N |
Cc1cc(c2c(c1)sc(n2)N)N; Cc1cc(N)c2nc(N)s c2c1 |
6-methyl-1,3-benzothiazole-2,4-diamine |
| 15531 | A1EGE | 2 | 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-KVTDHHQDSA-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; OC[C@@ ]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O; C1C(C( C(C(O1)(CO)O)O)O)O |
D-Allulose |
| 15532 | A1EGF | 1 | C26 H36 N2 O5 S3 | InChI=1S/C26H36N2O5S3/c1- 6-16(3)18-10-8-7-9-15(2)1 1-12-19(29)26(5,32)20(34) 13-21-28-25(4,24(31)36-21 )23-27-17(14-35-23)22(30) 33-18/h6-9,13,17-19,24,28 -29,31-32H,10-12,14H2,1-5 H3/b8-7+,15-9+,16-6+,21-1 3+/t17-,18+,19+,24-,25-,2 6+/m0/s1; RITQYQYLYIIHGJ-HDCKUQMISA-N |
C\C=C(C)\[C@H]1C/C=C/C=C(\C)CC[C@@H](O)[ C@@](C)(O)C(=S)\C=C2/N[C@](C)([C@@H](O)S 2)C3=N[C@@H](CS3)C(=O)O1; CC=C(C)C1CC=CC =C(CCC(C(C(=S)C=C2NC(C(S2)O)(C3=NC(CS3)C (=O)O1)C)(C)O)O)C; C/C=C(\C)/[C@H]1CC=C/ C=C(/CC[C@H]([C@@](C(=S)/C=C/2\N[C@]([C@ H](S2)O)(C3=N[C@@H](CS3)C(=O)O1)C)(C)O)O )\C; CC=C(C)[CH]1CC=CC=C(C)CC[CH](O)[C]( C)(O)C(=S)C=C2N[C](C)([CH](O)S2)C3=N[CH] (CS3)C(=O)O1 |
forazoline C |
| 15533 | A1EGG | 1 | C24 H28 F3 N3 O5 | InChI=1S/C24H28F3N3O5/c1- 33-20-11-17(12-21(14-20)3 4-2)13-22(31)30-9-7-18(8- 10-30)29-23(32)28-15-16-3 -5-19(6-4-16)35-24(25,26) 27/h3-6,11-12,14,18H,7-10 ,13,15H2,1-2H3,(H2,28,29, 32); DDXPKIOYYDTQLO-UHFFFAOYSA-N |
COc1cc(cc(c1)OC)CC(=O)N2CCC(CC2)NC(=O)NC c3ccc(cc3)OC(F)(F)F; COc1cc(CC(=O)N2CCC( CC2)NC(=O)NCc3ccc(OC(F)(F)F)cc3)cc(OC)c1 |
1-[1-[2-(3,5-dimethoxyphenyl)ethanoyl]piperidin-4-yl]-3-[[4-(trifluoromethyloxy)phenyl]methyl]urea |
| 15534 | A1EGH | 1 | C17 H34 O9 | InChI=1S/C17H34O9/c1-11(2 0)26-17(9-13(22)3-5-19)10 -16(25)8-15(24)7-14(23)6- 12(21)2-4-18/h12-19,21-25 H,2-10H2,1H3/t12-,13-,14- ,15+,16-,17-/m0/s1; QTUYODIOALURPJ-LTAJLKHCSA-N |
CC(=O)O[C@@H](C[C@H](CCO)O)C[C@H](C[C@@H ](C[C@H](C[C@H](CCO)O)O)O)O; CC(=O)OC(CC (CCO)O)CC(CC(CC(CC(CCO)O)O)O)O; CC(=O)O[ C@@H](C[C@@H](O)CCO)C[C@@H](O)C[C@H](O)C [C@@H](O)C[C@@H](O)CCO; CC(=O)O[CH](C[CH ](O)CCO)C[CH](O)C[CH](O)C[CH](O)C[CH](O) CCO |
[(3S,5S,7S,9R,11S,13S)-1,3,7,9,11,13,15-heptakis(oxidanyl)pentadecan-5-yl] ethanoate |
| 15535 | A1EGK | 1 | C31 H37 N2 O4 S | InChI=1S/C31H37N2O4S/c1-3 2(15-17-34)29-7-6-26-23-2 8(5-4-27(26)24-29)31-10-9 -30(38-31)8-3-25-11-13-33 (14-12-25)16-18-36-21-22- 37-20-19-35-2/h3-14,23-24 ,34H,15-22H2,1-2H3/q+1; FMEDALDJBDBOTD-UHFFFAOYSA-N |
COCCOCCOCC[n+]1ccc(C=Cc2sc(cc2)c3ccc4cc( ccc4c3)N(C)CCO)cc1; CN(CCO)c1ccc2cc(ccc2 c1)c3ccc(s3)C=Cc4cc[n+](cc4)CCOCCOCCOC; CN(CCO)c1ccc2cc(ccc2c1)c3ccc(s3)/C=C/c4c c[n+](cc4)CCOCCOCCOC; COCCOCCOCC[n+]1ccc (/C=C/c2sc(cc2)c3ccc4cc(ccc4c3)N(C)CCO)c c1 |
2-[[6-[5-[(~{E})-2-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]thiophen-2-yl]naphthalen-2-yl]-methyl-amino]ethanol |
| 15536 | A1EGL | 1 | C26 H50 O13 | InChI=1S/C26H50O13/c1-15( 28)6-19(32)8-22(35)11-25( 38-16(2)29)13-24(37)14-26 (39-17(3)30)12-23(36)10-2 1(34)9-20(33)7-18(31)4-5- 27/h15,18-28,31-37H,4-14H 2,1-3H3/t15-,18+,19-,20+, 21+,22-,23+,24+,25-,26+/m 0/s1; KNZHZBPEWADAET-WIIBHWIMSA-N |
C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](C[C@@ H](O)C[C@@H](C[C@H](O)C[C@H](O)C[C@H](O) C[C@H](O)CCO)OC(C)=O)OC(C)=O; C[C@@H](C[ C@@H](C[C@@H](C[C@@H](C[C@H](C[C@@H](C[C @@H](C[C@@H](C[C@@H](C[C@@H](CCO)O)O)O)O )OC(=O)C)O)OC(=O)C)O)O)O; C[CH](O)C[CH]( O)C[CH](O)C[CH](C[CH](O)C[CH](C[CH](O)C[ CH](O)C[CH](O)C[CH](O)CCO)OC(C)=O)OC(C)= O; CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CCO)O)O )O)O)OC(=O)C)O)OC(=O)C)O)O)O |
[(2S,4S,6S,8S,10R,12R,14R,16R,18R,20R)-12-acetyloxy-2,4,6,10,14,16,18,20,22-nonakis(oxidanyl)docosan-8-yl] ethanoate |
| 15537 | A1EGN | 1 | C27 H21 Cl F3 N7 O4 | InChI=1S/C27H21ClF3N7O4/c 1-36-11-15-5-24(19(28)7-2 3(15)35-36)33-25-34-26(39 )38(16-6-18(10-32-9-16)42 -17-2-3-41-13-17)27(40)37 (25)12-14-4-21(30)22(31)8 -20(14)29/h4-11,17H,2-3,1 2-13H2,1H3,(H,33,34,39)/t 17-/m0/s1; ZWNJCKKTOIHMCA-KRWDZBQOSA-N |
Cn1cc2cc(N=C3NC(=O)N(C(=O)N3Cc4cc(F)c(F) cc4F)c5cncc(O[CH]6CCOC6)c5)c(Cl)cc2n1; C n1cc2cc(N=C3NC(=O)N(C(=O)N3Cc4cc(F)c(F)c c4F)c5cncc(O[C@H]6CCOC6)c5)c(Cl)cc2n1; C n1cc2cc(c(cc2n1)Cl)N=C3NC(=O)N(C(=O)N3Cc 4cc(c(cc4F)F)F)c5cc(cnc5)OC6CCOC6; Cn1cc 2cc(c(cc2n1)Cl)/N=C/3\NC(=O)N(C(=O)N3Cc4 cc(c(cc4F)F)F)c5cc(cnc5)O[C@H]6CCOC6 |
(6~{E})-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-[5-[(3~{S})-oxolan-3-yl]oxypyridin-3-yl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazinane-2,4-dione |
| 15538 | A1EGP | 1 | C30 H21 Cl2 F2 N7 O4 | InChI=1S/C30H21Cl2F2N7O4/ c1-39-14-16-8-26(23(32)10 -25(16)38-39)36-28-37-29( 42)41(19-9-21(44-2)13-35- 12-19)30(43)40(28)15-17-7 -22(31)24(34)11-27(17)45- 20-5-3-18(33)4-6-20/h3-14 H,15H2,1-2H3,(H,36,37,42); SUQMPBJCRZMCTG-UHFFFAOYSA-N |
Cn1cc2cc(c(cc2n1)Cl)/N=C/3\NC(=O)N(C(=O) N3Cc4cc(c(cc4Oc5ccc(cc5)F)F)Cl)c6cc(cnc6 )OC; COc1cncc(c1)N2C(=O)NC(=Nc3cc4cn(C)n c4cc3Cl)N(Cc5cc(Cl)c(F)cc5Oc6ccc(F)cc6)C 2=O; Cn1cc2cc(c(cc2n1)Cl)N=C3NC(=O)N(C(= O)N3Cc4cc(c(cc4Oc5ccc(cc5)F)F)Cl)c6cc(cn c6)OC |
(6E)-1-[[5-chloranyl-4-fluoranyl-2-(4-fluoranylphenoxy)phenyl]methyl]-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-(5-methoxypyridin-3-yl)-1,3,5-triazinane-2,4-dione |
| 15539 | A1EGQ | 1 | C23 H15 Cl F3 N7 O2 | InChI=1S/C23H15ClF3N7O2/c 1-32-10-13-6-20(15(24)7-1 9(13)31-32)29-21-30-22(35 )34(14-3-2-4-28-9-14)23(3 6)33(21)11-12-5-17(26)18( 27)8-16(12)25/h2-10H,11H2 ,1H3,(H,29,30,35); GJAXYJBNLMMJHM-UHFFFAOYSA-N |
Cn1cc2cc(NC3=NC(=O)N(C(=O)N3Cc4cc(F)c(F) cc4F)c5cccnc5)c(Cl)cc2n1; Cn1cc2cc(c(cc2 n1)Cl)NC3=NC(=O)N(C(=O)N3Cc4cc(c(cc4F)F) F)c5cccnc5 |
6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-pyridin-3-yl-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione |
| 15540 | A1EGR | 1 | C28 H25 Cl N8 O4 | InChI=1S/C28H25ClN8O4/c1- 17-4-5-18(12-30)8-19(17)1 6-36-26(32-25-9-20-15-35( 2)34-24(20)11-23(25)29)33 -27(38)37(28(36)39)21-10- 22(14-31-13-21)41-7-6-40- 3/h4-5,8-11,13-15H,6-7,16 H2,1-3H3,(H,32,33,38); PAUITMPCLCEKRE-UHFFFAOYSA-N |
Cc1ccc(cc1CN2/C(=N/c3cc4cn(nc4cc3Cl)C)/N C(=O)N(C2=O)c5cc(cnc5)OCCOC)C#N; COCCOc1 cncc(c1)N2C(=O)NC(=Nc3cc4cn(C)nc4cc3Cl)N (Cc5cc(ccc5C)C#N)C2=O; Cc1ccc(cc1CN2C(=N c3cc4cn(nc4cc3Cl)C)NC(=O)N(C2=O)c5cc(cnc 5)OCCOC)C#N |
3-[[(6E)-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-[5-(2-methoxyethoxy)pyridin-3-yl]-2,4-bis(oxidanylidene)-1,3,5-triazinan-1-yl]methyl]-4-methyl-benzenecarbonitrile |
| 15541 | A1EGS | 2 | C31 H20 Cl2 F2 N8 O3 | InChI=1S/C31H20Cl2F2N8O3/ c1-16-5-20(13-37-12-16)43 -30(44)39-29(38-27-7-18-1 4-41(2)40-26(18)9-23(27)3 3)42(31(43)45)15-19-6-22( 32)25(35)10-28(19)46-21-4 -3-17(11-36)24(34)8-21/h3 -10,12-14H,15H2,1-2H3,(H, 38,39,44); FGMKUUZUTFIXCA-UHFFFAOYSA-N |
Cc1cc(cnc1)N2C(=O)NC(=Nc3cc4cn(nc4cc3Cl) C)N(C2=O)Cc5cc(c(cc5Oc6ccc(c(c6)F)C#N)F) Cl; Cn1cc2cc(N=C3NC(=O)N(C(=O)N3Cc4cc(Cl )c(F)cc4Oc5ccc(C#N)c(F)c5)c6cncc(C)c6)c( Cl)cc2n1; Cc1cc(cnc1)N2C(=O)N/C(=N\c3cc4 cn(nc4cc3Cl)C)/N(C2=O)Cc5cc(c(cc5Oc6ccc( c(c6)F)C#N)F)Cl |
4-[4-chloranyl-2-[[(6E)-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-(5-methylpyridin-3-yl)-2,4-bis(oxidanylidene)-1,3,5-triazinan-1-yl]methyl]-5-fluoranyl-phenoxy]-2-fluoranyl-benzenecarbonitrile |
| 15542 | A1EGT CHEMBL487017 |
1 | C21 H20 O10 | InChI=1S/C21H20O10/c22-8- 16-18(26)19(27)20(28)21(3 1-16)29-11-5-12(24)17-13( 25)7-14(30-15(17)6-11)9-1 -3-10(23)4-2-9/h1-7,16,18 -24,26-28H,8H2/t16-,18-,1 9+,20-,21-/m1/s1; KMOUJOKENFFTPU-QNDFHXLGSA-N |
OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C=C(Oc3c2 )c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O; OC[CH]1O[CH](Oc2cc(O)c3C(=O)C=C(Oc3c2)c4 ccc(O)cc4)[CH](O)[CH](O)[CH]1O; c1cc(ccc 1C2=CC(=O)c3c(cc(cc3O2)OC4C(C(C(C(O4)CO) O)O)O)O)O; c1cc(ccc1C2=CC(=O)c3c(cc(cc3O 2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO )O)O)O)O)O |
Apigetrin; apigenin 7-O-beta-glucoside |
| 15543 | A1EGV CHEMBL233930 |
1 | C21 H20 O11 | InChI=1S/C21H20O11/c22-7- 13-15(26)17(28)18(29)21(3 1-13)32-20-16(27)14-11(25 )5-10(24)6-12(14)30-19(20 )8-1-3-9(23)4-2-8/h1-6,13 ,15,17-18,21-26,28-29H,7H 2/t13-,15-,17+,18-,21+/m1 /s1; JPUKWEQWGBDDQB-QSOFNFLRSA-N |
OC[CH]1O[CH](OC2=C(Oc3cc(O)cc(O)c3C2=O)c 4ccc(O)cc4)[CH](O)[CH](O)[CH]1O; c1cc(cc c1C2=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; OC[ C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c 4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O; c1 cc(ccc1C2=C(C(=O)c3c(cc(cc3O2)O)O)OC4C(C (C(C(O4)CO)O)O)O)O |
Astragalin; Kaempferol 3-O-glucoside |
| 15544 | A1EGW CHEMBL488198 |
1 | C20 H18 O11 | InChI=1S/C20H18O11/c21-8- 4-11(24)14-13(5-8)30-18(7 -1-2-9(22)10(23)3-7)19(16 (14)27)31-20-17(28)15(26) 12(25)6-29-20/h1-5,12,15, 17,20-26,28H,6H2/t12-,15+ ,17-,20+/m1/s1; PZZRDJXEMZMZFD-BWYUNELBSA-N |
c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)OC4 C(C(C(CO4)O)O)O)O)O; c1cc(c(cc1C2=C(C(=O )c3c(cc(cc3O2)O)O)O[C@H]4[C@@H]([C@H]([C @@H](CO4)O)O)O)O)O; O[CH]1CO[CH](OC2=C(O c3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[CH](O )[CH]1O; O[C@@H]1CO[C@@H](OC2=C(Oc3cc(O) cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H] 1O |
Quercetin 3-O-xyloside |
| 15545 | A1EGX CHEMBL464507 |
1 | C20 H18 O11 | InChI=1S/C20H18O11/c21-8- 4-11(24)14-13(5-8)30-18(7 -1-2-9(22)10(23)3-7)19(16 (14)27)31-20-17(28)15(26) 12(25)6-29-20/h1-5,12,15, 17,20-26,28H,6H2/t12-,15- ,17+,20-/m0/s1; PZZRDJXEMZMZFD-IEGSVRCHSA-N |
c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O[C @H]4[C@@H]([C@H]([C@H](CO4)O)O)O)O)O; c1 cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)OC4C( C(C(CO4)O)O)O)O)O; O[C@H]1CO[C@@H](OC2=C (Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H ](O)[C@H]1O; O[CH]1CO[CH](OC2=C(Oc3cc(O) cc(O)c3C2=O)c4ccc(O)c(O)c4)[CH](O)[CH]1O |
Guaijaverin |
| 15546 | A1EGY CHEMBL486625 |
1 | C21 H20 O10 | InChI=1S/C21H20O10/c22-7- 15-18(26)19(27)20(28)21(3 1-15)30-11-5-13(24)16-14( 6-11)29-8-12(17(16)25)9-1 -3-10(23)4-2-9/h1-6,8,15, 18-24,26-28H,7H2/t15-,18- ,19+,20-,21-/m1/s1; ZCOLJUOHXJRHDI-CMWLGVBASA-N |
c1cc(ccc1C2=COc3cc(cc(c3C2=O)O)O[C@H]4[C @@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O; O C[CH]1O[CH](Oc2cc(O)c3C(=O)C(=COc3c2)c4c cc(O)cc4)[CH](O)[CH](O)[CH]1O; OC[C@H]1O [C@@H](Oc2cc(O)c3C(=O)C(=COc3c2)c4ccc(O) cc4)[C@H](O)[C@@H](O)[C@@H]1O; c1cc(ccc1 C2=COc3cc(cc(c3C2=O)O)OC4C(C(C(C(O4)CO)O )O)O)O |
Genistin; Genistein 7-O-glucoside |
| 15547 | A1EH0 | 1 | C22 H19 Cl N2 O2 | InChI=1S/C22H19ClN2O2/c23 -17-6-5-16-14-27-22(20(16 )11-17)7-9-25(10-8-22)21( 26)19-13-24-12-15-3-1-2-4 -18(15)19/h1-6,11-13H,7-1 0,14H2; RJTPGFSJXJKVJI-UHFFFAOYSA-N |
c1ccc2c(c1)cncc2C(=O)N3CCC4(CC3)c5cc(ccc 5CO4)Cl; Clc1ccc2COC3(CCN(CC3)C(=O)c4cnc c5ccccc45)c2c1 |
(5-chloranylspiro[1~{H}-2-benzofuran-3,4'-piperidine]-1'-yl)-isoquinolin-4-yl-methanone |
| 15548 | A1EH2 CHEMBL375166 |
1 | C21 H27 N5 O5 S | InChI=1S/C21H27N5O5S/c1-1 0(2)7-25-20-17(18(28)24(5 )21(25)30)16(19(29)26-8-1 3(27)9-31-26)15(32-20)6-1 4-11(3)22-23-12(14)4/h10, 13,27H,6-9H2,1-5H3,(H,22, 23)/t13-/m0/s1; ISIVOJWVBJIOFM-ZDUSSCGKSA-N |
Cc1c(c(n[nH]1)C)Cc2c(c3c(s2)N(C(=O)N(C3= O)C)CC(C)C)C(=O)N4C[C@@H](CO4)O; Cc1c(c( n[nH]1)C)Cc2c(c3c(s2)N(C(=O)N(C3=O)C)CC( C)C)C(=O)N4CC(CO4)O; CC(C)CN1C(=O)N(C)C( =O)c2c1sc(Cc3c(C)[nH]nc3C)c2C(=O)N4C[C@H ](O)CO4; CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc 3c(C)[nH]nc3C)c2C(=O)N4C[CH](O)CO4 |
AR-C155858 |
| 15549 | A1EH7 | 11 | C27 H28 Cl F N4 O5 | InChI=1S/C27H28ClFN4O5/c2 8-19-8-6-18(7-9-19)17-33- 23-24-30-26(33)38-20-10-1 1-21(29)22(16-20)37-15-4- 2-1-3-12-31(24)27(36)32(2 5(23)35)13-5-14-34/h6-11, 16,34H,1-5,12-15,17H2; IKZSODIUDUBEIW-UHFFFAOYSA-N |
OCCCN1C(=O)[N]2CCCCCCOc3cc(Oc4nc2c(n4Cc5 ccc(Cl)cc5)C1=O)ccc3F; OCCCN1C(=O)[N@]2C CCCCCOc3cc(Oc4nc2c(n4Cc5ccc(Cl)cc5)C1=O) ccc3F; c1cc(ccc1Cn2c3c4nc2Oc5ccc(c(c5)OC CCCCCN4C(=O)N(C3=O)CCCO)F)Cl |
(E)-1-(4-chlorobenzyl)-3-fluoro-1-(3-hydroxypropyl)-1,1,1,1-tetrahydro-1H-2,4-dioxa-1(8,3)-purina-3(1,3)-benzenacyclodecaphane-1,1-dione |
| 15550 | A1EHA | 1 | C20 H21 N O4 | InChI=1S/C20H21NO4/c1-12( 22)14-10-20(25-4)16(11-19 (14)24-3)15-9-18(13(2)23) 21-8-6-5-7-17(15)21/h5-12 ,22H,1-4H3/t12-/m0/s1; HZDNKVMOCMTBLZ-LBPRGKRZSA-N |
CC(c1cc(c(cc1OC)c2cc(n3c2cccc3)C(=O)C)OC )O; COc1cc(c(OC)cc1[C@H](C)O)c2cc(n3cccc c23)C(C)=O; C[C@@H](c1cc(c(cc1OC)c2cc(n3 c2cccc3)C(=O)C)OC)O; COc1cc(c(OC)cc1[CH] (C)O)c2cc(n3ccccc23)C(C)=O |
1-[1-[2,5-dimethoxy-4-[(1~{S})-1-oxidanylethyl]phenyl]indolizin-3-yl]ethanone |
| 15551 | A1EHB | 1 | C6 H9 N O S | InChI=1S/C6H9NOS/c1-4-6(3 -8)9-5(2)7-4/h8H,3H2,1-2H 3; BRQKYVQSAUQHNC-UHFFFAOYSA-N |
Cc1sc(CO)c(C)n1; Cc1c(sc(n1)C)CO | (2,4-dimethyl-1,3-thiazol-5-yl)methanol |
| 15552 | A1EHC | 2 | C8 H8 N2 O | InChI=1S/C8H8N2O/c11-6-7- 1-2-8-9-3-4-10(8)5-7/h1-5 ,11H,6H2; IEOADZOTWIMSMC-UHFFFAOYSA-N |
c1cc2nccn2cc1CO; OCc1ccc2nccn2c1 | imidazo[1,2-a]pyridin-6-ylmethanol |
| 15553 | A1EHD | 2 | C9 H10 N2 O | InChI=1S/C9H10N2O/c1-11-9 -5-3-2-4-7(9)8(6-12)10-11 /h2-5,12H,6H2,1H3; KMEYZHACDFMRCW-UHFFFAOYSA-N |
Cn1c2ccccc2c(n1)CO; Cn1nc(CO)c2ccccc12 | (1-methylindazol-3-yl)methanol |
| 15554 | A1EHE CHEMBL100194 |
1 | C9 H8 N2 | InChI=1S/C9H8N2/c10-8-4-1 -5-9-7(8)3-2-6-11-9/h1-6H ,10H2; XMIAFAKRAAMSGX-UHFFFAOYSA-N |
c1cc(c2cccnc2c1)N; Nc1cccc2ncccc12 | quinolin-5-amine |
| 15555 | A1EHF | 6 | C6 H7 N O S | InChI=1S/C6H7NOS/c1-4-2-5 (6(7)8)9-3-4/h2-3H,1H3,(H 2,7,8); KESQGXHWTOVOQT-UHFFFAOYSA-N |
Cc1cc(sc1)C(=O)N; Cc1csc(c1)C(N)=O | 4-methylthiophene-2-carboxamide |
| 15556 | A1EHG CHEMBL121805 |
1 | C8 H8 F N O | InChI=1S/C8H8FNO/c1-6(11) 10-8-5-3-2-4-7(8)9/h2-5H, 1H3,(H,10,11); AUZPZBPZWHEIDY-UHFFFAOYSA-N |
CC(=O)Nc1ccccc1F | ~{N}-(2-fluorophenyl)ethanamide |
| 15557 | A1EHH | 1 | C38 H44 N6 O9 S2 | InChI=1S/C38H44N6O9S2/c1- 52-28-8-12-30(13-9-28)55( 50,51)44(25-36(40)46)34-1 5-14-33(31-4-2-3-5-32(31) 34)43(24-35(39)45)54(48,4 9)29-10-6-27(7-11-29)41-3 7(47)16-20-42-21-17-38(18 -22-42)19-23-53-26-38/h2- 15H,16-26H2,1H3,(H2,39,45 )(H2,40,46)(H,41,47); ODOXLPYUODJKBR-UHFFFAOYSA-N |
COc1ccc(cc1)S(=O)(=O)N(CC(=O)N)c2ccc(c3c 2cccc3)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)NC(= O)CCN5CCC6(CC5)CCOC6; COc1ccc(cc1)[S](=O )(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(= O)c3ccc(NC(=O)CCN4CCC5(CCOC5)CC4)cc3)c6c cccc26 |
~{N}-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)propanamide |
| 15558 | A1EHL | 1 | C5 H3 F3 N2 O | InChI=1S/C5H3F3N2O/c6-5(7 ,8)4-9-2-1-3(11)10-4/h1-2 H,(H,9,10,11); PDCVDVCPQWFGAX-UHFFFAOYSA-N |
c1cnc(nc1O)C(F)(F)F; Oc1ccnc(n1)C(F)(F)F | 2-(trifluoromethyl)pyrimidin-4-ol |
| 15559 | A1EHM CHEMBL5278338 |
4 | C11 H9 N O2 S | InChI=1S/C11H9NO2S/c13-11 (14)9-4-6-5-12-7-2-1-3-8( 15-9)10(6)7/h1-3,5,9,12H, 4H2,(H,13,14)/t9-/m1/s1; IBFALAJQGUDUBZ-SECBINFHSA-N |
c1cc2c3c(c1)S[C@H](Cc3c[nH]2)C(=O)O; OC( =O)[CH]1Cc2c[nH]c3cccc(S1)c23; c1cc2c3c( c1)SC(Cc3c[nH]2)C(=O)O; OC(=O)[C@H]1Cc2c [nH]c3cccc(S1)c23 |
(6~{R})-7-thia-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),3,8(12),9-tetraene-6-carboxylic acid; 3-Demethylchuangxinmycin |
| 15560 | A1EHN CHEMBL5288489 |
4 | C13 H13 N O2 S | InChI=1S/C13H13NO2S/c1-13 (2)7-6-14-8-4-3-5-9(10(7) 8)17-11(13)12(15)16/h3-6, 11,14H,1-2H3,(H,15,16)/t1 1-/m0/s1; PAGACRNFPGTTHG-NSHDSACASA-N |
CC1(C)[C@@H](Sc2cccc3[nH]cc1c23)C(O)=O; CC1(c2c[nH]c3c2c(ccc3)SC1C(=O)O)C; CC1(c 2c[nH]c3c2c(ccc3)S[C@H]1C(=O)O)C; CC1(C) [CH](Sc2cccc3[nH]cc1c23)C(O)=O |
(6~{R})-5,5-dimethyl-7-thia-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid |
| 15561 | A1EHO | 2 | C7 H5 F2 N O | InChI=1S/C7H5F2NO/c8-4-2- 1-3-5(9)6(4)7(10)11/h1-3H ,(H2,10,11); AVRQBXVUUXHRMY-UHFFFAOYSA-N |
NC(=O)c1c(F)cccc1F; c1cc(c(c(c1)F)C(=O)N )F |
2,6-bis(fluoranyl)benzamide |
| 15562 | A1EHP | 1 | C6 H9 N O2 | InChI=1S/C6H9NO2/c1-4-6(3 -8)5(2)9-7-4/h8H,3H2,1-2H 3; JISPGFYJPXGNBY-UHFFFAOYSA-N |
Cc1c(c(on1)C)CO; Cc1onc(C)c1CO | (3,5-dimethyl-1,2-oxazol-4-yl)methanol |
| 15563 | A1EHQ CHEMBL217680 |
2 | C8 H11 N O | InChI=1S/C8H11NO/c9-6-7-1 0-8-4-2-1-3-5-8/h1-5H,6-7 ,9H2; IMLAIXAZMVDRGA-UHFFFAOYSA-N |
c1ccc(cc1)OCCN; NCCOc1ccccc1 | 2-phenoxyethanamine |
| 15564 | A1EHR | 1 | C5 H7 N3 O2 | InChI=1S/C5H7N3O2/c1-3-2- 4(8-10-3)5(9)7-6/h2H,6H2, 1H3,(H,7,9); MKVLYUIHTXXSHQ-UHFFFAOYSA-N |
Cc1cc(no1)C(=O)NN; Cc1onc(c1)C(=O)NN | 5-methyl-1,2-oxazole-3-carbohydrazide |
| 15565 | A1EHT | 1 | C11 H15 N3 O6 | InChI=1S/C11H15N3O6/c1-5( 16)12-7-2-3-14(11(19)13-7 )10-9(18)8(17)6(4-15)20-1 0/h2-3,6,8-10,15,17-18H,4 H2,1H3,(H,12,13,16,19)/t6 -,8-,9+,10-/m1/s1; NIDVTARKFBZMOT-SFKDOBOXSA-N |
CC(=O)NC1=NC(=O)N(C=C1)C2C(C(C(O2)CO)O)O ; CC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C @@H]([C@H](O2)CO)O)O; CC(=O)NC1=NC(=O)N( C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O; CC(=O)NC1=NC(=O)N(C=C1)[CH]2O[CH](CO)[CH ](O)[CH]2O |
N4-Acetylcytidine |
| 15566 | A1EHU | 5 | C19 H15 F N4 O2 | InChI=1S/C19H15FN4O2/c1-2 6-19(25)15-16-18(23-14-5- 3-2-4-13(14)22-16)24(17(1 5)21)10-11-6-8-12(20)9-7- 11/h2-9H,10,21H2,1H3; ZIRBXDWXWABLAI-UHFFFAOYSA-N |
COC(=O)c1c(N)n(Cc2ccc(F)cc2)c3nc4ccccc4n c13; COC(=O)c1c2c(nc3ccccc3n2)n(c1N)Cc4c cc(cc4)F |
methyl 2-azanyl-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate |
| 15567 | A1EHX | 2 | C40 H42 N7 O7 | InChI=1S/C40H41N7O7/c1-46 (2)25-8-11-28-31(19-25)54 -32-20-26(47(3)4)9-12-29( 32)35(28)30-18-23(7-10-27 (30)39(49)50)38(48)43-13- 14-53-36-33(51-5)16-22(17 -34(36)52-6)15-24-21-44-4 0(42)45-37(24)41/h7-12,16 -21H,13-15H2,1-6H3,(H5-,4 1,42,43,44,45,48,49,50)/p +1; JYRINKWAGFHPTL-UHFFFAOYSA-O |
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNC(=O)c3 ccc(C(O)=O)c(c3)C4=C5C=CC(C=C5Oc6cc(ccc4 6)N(C)C)=[N+](C)C; CN(C)c1ccc2c(c1)OC3=C C(=[N+](C)C)C=CC3=C2c4cc(ccc4C(=O)O)C(=O )NCCOc5c(cc(cc5OC)Cc6cnc(nc6N)N)OC |
[9-[5-[2-[4-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-2,6-dimethoxy-phenoxy]ethylcarbamoyl]-2-carboxy-phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium |
| 15568 | A1EHY | 2 | C10 H11 N3 | InChI=1S/C10H11N3/c1-8-12 -6-7-13(8)10-5-3-2-4-9(10 )11/h2-7H,11H2,1H3; LLSZMUSXQITSSJ-UHFFFAOYSA-N |
Cc1nccn1c2ccccc2N | 2-(2-methylimidazol-1-yl)aniline |
| 15569 | A1EI0 CHEMBL1472492 |
2 | C27 H45 N2 | InChI=1S/C27H45N2/c1-3-4- 5-6-7-8-9-10-11-12-13-14- 15-19-22-28-23-24-29(26(2 8)2)25-27-20-17-16-18-21- 27/h16-18,20-21,23-24H,3- 15,19,22,25H2,1-2H3/q+1; ZZXUNAFAKNKXFW-UHFFFAOYSA-N |
CCCCCCCCCCCCCCCCn1cc[n+](c1C)Cc2ccccc2; CCCCCCCCCCCCCCCCn1cc[n+](Cc2ccccc2)c1C |
1-hexadecyl-2-methyl-3-(phenylmethyl)imidazol-3-ium |
| 15570 | A1EI1 | 1 | C20 H20 O3 | InChI=1S/C20H20O3/c1-2-16 -14-18(6-7-19(16)15-22)17 -8-10-20(11-9-17)23-13-5- 3-4-12-21/h1,6-11,14-15,2 1H,3-5,12-13H2; JVRBFNAJZRWUKE-UHFFFAOYSA-N |
C#Cc1cc(ccc1C=O)c2ccc(cc2)OCCCCCO; OCCCC COc1ccc(cc1)c2ccc(C=O)c(c2)C#C |
2-ethynyl-4-[4-(5-oxidanylpentoxy)phenyl]benzaldehyde |
| 15571 | A1EI4 | 4 | C24 H23 N2 O3 | InChI=1S/C24H22N2O3/c1-25 (2)15-9-11-19-21(13-15)29 -22-14-16(26(3)4)10-12-20 (22)23(19)17-7-5-6-8-18(1 7)24(27)28/h5-14H,1-4H3/p +1; ABZLKHKQJHEPAX-UHFFFAOYSA-O |
CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C 2c4ccccc4C(=O)O; CN(C)c1ccc2c(OC3=CC(C=C C3=C2c4ccccc4C(O)=O)=[N+](C)C)c1 |
[9-(2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium; 9-(2-carboxyphenyl)-3,6-bis(dimethylamino)xanthylium |
| 15572 | A1EI5 CHEMBL496447 |
8 | C16 H28 O | InChI=1S/C16H28O/c1-14(2) 8-5-9-15(3)12(14)6-10-16( 4)13(15)7-11-17-16/h12-13 H,5-11H2,1-4H3/t12-,13+,1 5-,16+/m0/s1; YPZUZOLGGMJZJO-LQKXBSAESA-N |
CC1(C)CCC[C]2(C)[CH]1CC[C]3(C)OCC[CH]23; CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]3(C)OCC[ C@H]23; C[C@]12CCCC([C@@H]1CC[C@@]3([C@@ H]2CCO3)C)(C)C; CC1(CCCC2(C1CCC3(C2CCO3) C)C)C |
(3~{a}~{R},5~{a}~{S},9~{a}~{S},9~{b}~{R})-3~{a},6,6,9~{a}-tetramethyl-2,4,5,5~{a},7,8,9,9~{b}-octahydro-1~{H}-benzo[e][1]benzofuran; (-)-ambroxide |
| 15573 | A1EI6 | 2 | C27 H31 N O10 | InChI=1S/C27H31NO10/c1-4- 27(35)9-14(38-15-8-12(28) 21(29)10(2)37-15)17-20(26 (27)34)25(33)18-19(24(17) 32)23(31)16-11(22(18)30)6 -5-7-13(16)36-3/h5-7,10,1 2,14-15,21,26,29,32-35H,4 ,8-9,28H2,1-3H3/t10-,12-, 14-,15-,21+,26+,27+/m0/s1; CCPABUFJGOJNIN-RNULISHGSA-N |
CC[C@]1(C[C@@H](c2c(c(c3c(c2O)C(=O)c4c(c ccc4OC)C3=O)O)[C@H]1O)O[C@H]5C[C@@H]([C@ @H]([C@@H](O5)C)O)N)O; CC[C]1(O)C[CH](O[ CH]2C[CH](N)[CH](O)[CH](C)O2)c3c(O)c4C(= O)c5c(OC)cccc5C(=O)c4c(O)c3[CH]1O; CCC1( CC(c2c(c(c3c(c2O)C(=O)c4c(cccc4OC)C3=O)O )C1O)OC5CC(C(C(O5)C)O)N)O; CC[C@@]1(O)C[ C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2) c3c(O)c4C(=O)c5c(OC)cccc5C(=O)c4c(O)c3[C @H]1O |
(7S,9R,10R)-7-[(2R,4S,5S,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-9-ethyl-4-methoxy-6,9,10,11-tetrakis(oxidanyl)-8,10-dihydro-7H-tetracene-5,12-dione |
| 15574 | A1EIC | 0 | C5 H10 N2 O4 | InChI=1S/C5H10N2O4/c1-7-5 (10)11-2-3(6)4(8)9/h3H,2, 6H2,1H3,(H,7,10)(H,8,9)/t 3-/m0/s1; DUQBRSJOTVCYIT-VKHMYHEASA-N |
CNC(=O)OCC(C(=O)O)N; CNC(=O)OC[CH](N)C(O )=O; CNC(=O)OC[C@@H](C(=O)O)N; CNC(=O)OC [C@H](N)C(O)=O |
O-Methylcarbamoyl-L-Serine |
| 15575 | A1EIE CHEMBL3989870 DB11794 |
12 | C24 H25 N5 O3 S | InChI=1S/C24H25N5O3S/c1-1 5(2)33(30,31)19-10-8-18(9 -11-19)21-14-27-24(25)23( 28-21)22-12-20(29-32-22)1 7-6-4-16(5-7-17)13-26-3/h 4-12,14-15,26H,13H2,1-3H3 ,(H2,25,27); JZCWLJDSIRUGIN-UHFFFAOYSA-N |
CNCc1ccc(cc1)c2cc(on2)c3nc(cnc3N)c4ccc(c c4)[S](=O)(=O)C(C)C; CC(C)S(=O)(=O)c1ccc (cc1)c2cnc(c(n2)c3cc(no3)c4ccc(cc4)CNC)N |
VE-822; Berzosertib |
| 15576 | A1EIH | 0 | C26 H31 N3 S | InChI=1S/C26H30N3S/c1-20- 18-21(22-10-3-4-11-23(22) 27(20)2)19-26-29(17-9-16- 28-14-7-8-15-28)24-12-5-6 -13-25(24)30-26/h3-6,10-1 3,18-19H,7-9,14-17H2,1-2H 3/q+1/p+1; LMLSIKADABVQQP-UHFFFAOYSA-O |
Cc1cc(c2ccccc2[n+]1C)/C=C\3/N(c4ccccc4S3 )CCC[NH+]5CCCC5; Cc1cc(C=C2Sc3ccccc3N2CC C[NH+]4CCCC4)c5ccccc5[n+]1C; Cc1cc(c2ccc cc2[n+]1C)C=C3N(c4ccccc4S3)CCC[NH+]5CCCC 5; Cc1cc(\C=C\2Sc3ccccc3N\2CCC[NH+]4CCCC 4)c5ccccc5[n+]1C |
(2~{Z})-2-[(1,2-dimethylquinolin-1-ium-4-yl)methylidene]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-1,3-benzothiazole |
| 15577 | A1EIK CHEMBL5095260 DB18888 |
4 | C21 H26 N6 O3 | InChI=1S/C21H26N6O3/c1-13 -12-29-7-6-26(13)19-8-17( 21(28)9-14-2-3-15(10-21)3 0-14)16-11-23-27(20(16)24 -19)18-4-5-22-25-18/h4-5, 8,11,13-15,28H,2-3,6-7,9- 10,12H2,1H3,(H,22,25)/t13 -,14-,15+,21+/m1/s1; YIHHYCIYAIVQKX-MBIULKOWSA-N |
C[C@@H]1COCCN1c2cc(c3cnn(c3n2)c4cc[nH]n4 )C5(C[C@H]6CC[C@@H](C5)O6)O; CC1COCCN1c2 cc(c3cnn(c3n2)c4cc[nH]n4)C5(CC6CCC(C5)O6 )O; C[C@@H]1COCCN1c2cc(c3cnn(c4cc[nH]n4) c3n2)[C@@]5(O)C[C@@H]6CC[C@H](C5)O6; C[C H]1COCCN1c2cc(c3cnn(c4cc[nH]n4)c3n2)[C]5 (O)C[CH]6CC[CH](C5)O6 |
Camonsertib; RP-3500 |
| 15578 | A1EIL | 1 | C31 H46 O3 | InChI=1S/C31H46O3/c1-22(2 )12-9-13-23(3)14-10-15-24 (4)16-11-17-25(5)20-21-31 -29(33)27-19-8-7-18-26(27 )28(32)30(31,6)34-31/h7-8 ,18-20,22-24H,9-17,21H2,1 -6H3/b25-20+/t23-,24-,30- ,31+/m1/s1; KUTXFBIHPWIDJQ-BTPXSFBUSA-N |
C[C@@H](CCC[C@@H](C)CCC/C(=C/C[C@]12C(=O )c3ccccc3C(=O)[C@]1(O2)C)/C)CCCC(C)C; CC (C)CCCC(C)CCCC(C)CCCC(=CCC12C(=O)c3ccccc 3C(=O)C1(O2)C)C; CC(C)CCC[CH](C)CCC[CH]( C)CCCC(C)=CC[C]12O[C]1(C)C(=O)c3ccccc3C2 =O; CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C )=C\C[C@@]12O[C@]1(C)C(=O)c3ccccc3C2=O |
(1~{a}~{R},7~{a}~{S})-7~{a}-methyl-1~{a}-[(~{E},7~{R},11~{R})-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione; Vitamin K1 oxide; Vitamin K epoxide |
| 15579 | A1EIM | 2 | C32 H43 N O4 | InChI=1S/C32H43NO4/c1-27( 2)11-13-32(26(36)37-8)14- 12-31(7)24(20(32)17-27)21 (34)15-23-29(5)16-19(18-3 3)25(35)28(3,4)22(29)9-10 -30(23,31)6/h15-16,20,22, 24H,9-14,17H2,1-8H3/t20-, 22-,24+,29-,30+,31+,32-/m 0/s1; WPTTVJLTNAWYAO-IIHRHBSVSA-N |
C[C@@]12CC[C@]3(CCC(C[C@H]3[C@@H]1C(=O)C =C4[C@]2(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C )C#N)C)C)(C)C)C(=O)OC; COC(=O)[C]12CCC(C )(C)C[CH]1[CH]3C(=O)C=C4[C](C)(CC[CH]5C( C)(C)C(=O)C(=C[C]45C)C#N)[C]3(C)CC2; COC (=O)[C@]12CCC(C)(C)C[C@H]1[C@@H]3C(=O)C= C4[C@@](C)(CC[C@H]5C(C)(C)C(=O)C(=C[C@]4 5C)C#N)[C@]3(C)CC2; CC1(CCC2(CCC3(C(C2C1 )C(=O)C=C4C3(CCC5C4(C=C(C(=O)C5(C)C)C#N) C)C)C)C(=O)OC)C |
methyl (4aS,6aR,6bS,8aR,12aS,14aS,14bS}-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-bis(oxidanylidene)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate; methyl (4aS,6aR,6bS,8aR,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate |
| 15580 | A1EIQ | 4 | C12 H12 B F O4 | InChI=1S/C12H12BFO4/c1-6( 7(2)12(15)16)11-9-4-3-8(1 4)5-10(9)13(17)18-11/h3-6 ,11,17H,2H2,1H3,(H,15,16) /t6-,11-/m1/s1; PGNFEWJWFZLGLG-KSBSHMNSSA-N |
B1(c2cc(ccc2C(O1)C(C)C(=C)C(=O)O)F)O; B1 (c2cc(ccc2[C@H](O1)[C@H](C)C(=C)C(=O)O)F )O; C[CH]([CH]1OB(O)c2cc(F)ccc12)C(=C)C( O)=O; C[C@@H]([C@H]1OB(O)c2cc(F)ccc12)C( =C)C(O)=O |
(3~{R})-3-[(3~{R})-6-fluoranyl-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]-2-methylidene-butanoic acid |
| 15581 | A1EIU | 0 | C15 H20 N2 O5 | InChI=1S/C15H20N2O5/c1-9- 6-13(19)14(20)7-12(18)10( 9)8-17-5-3-2-4-11(16)15(2 1)22/h6-8,11,18H,2-5,16H2 ,1H3,(H,19,20)(H,21,22)/b 17-8+/t11-/m0/s1; GPCHWQNURJCMBV-CPWFCVNUSA-N |
CC1=CC(=O)C(=CC(=C1/C=N/CCCC[C@@H](C(=O) O)N)O)O; CC1=CC(=O)C(=CC(=C1C=NCCCCC(C(= O)O)N)O)O; CC1=CC(=O)C(=CC(=C1C=NCCCC[CH ](N)C(O)=O)O)O; CC1=CC(=O)C(=CC(=C1C=NCC CC[C@H](N)C(O)=O)O)O |
(2~{S})-2-azanyl-6-[(~{E})-[7-methyl-2,4-bis(oxidanyl)-5-oxidanylidene-cyclohepta-1,3,6-trien-1-yl]methylideneamino]hexanoic acid |
| 15582 | A1EIV | 24 | C10 H15 N O7 P S | InChI=1S/C10H14NO7PS/c12- 8-7(5-17-19(14,15)16)18-1 0(9(8)13)11-3-1-2-6(20)4- 11/h1-4,7-10,12-13H,5H2,( H2-,14,15,16,20)/p+1/t7-, 8-,9-,10-/m1/s1; VITCWSBGSROZMF-ZYUZMQFOSA-O |
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)( O)=O)[n+]2cccc(S)c2; O[CH]1[CH](O)[CH](O [CH]1CO[P](O)(O)=O)[n+]2cccc(S)c2; c1cc( c[n+](c1)C2C(C(C(O2)COP(=O)(O)O)O)O)S; c 1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O 2)COP(=O)(O)O)O)O)S |
[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(3-sulfanylpyridin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate |
| 15583 | A1EIY | 1 | C8 H5 Cl2 F3 O | InChI=1S/C8H5Cl2F3O/c9-5- 2-1-4(3-6(5)10)7(14)8(11, 12)13/h1-3,7,14H/t7-/m1/s 1; GOCHXDOXYWWSKG-SSDOTTSWSA-N |
c1cc(c(cc1C(C(F)(F)F)O)Cl)Cl; c1cc(c(cc1 [C@H](C(F)(F)F)O)Cl)Cl; O[C@H](c1ccc(Cl) c(Cl)c1)C(F)(F)F; O[CH](c1ccc(Cl)c(Cl)c1 )C(F)(F)F |
(1R)-1-(3,4-dichlorophenyl)-2,2,2-tris(fluoranyl)ethanol; (R)-1-(3,4-dichlorophenyl)-2,2,2-trifluoroethanol |
| 15584 | A1EIZ | 1 | C8 H6 Cl F3 O | InChI=1S/C8H6ClF3O/c9-6-4 -2-1-3-5(6)7(13)8(10,11)1 2/h1-4,7,13H/t7-/m1/s1; HCCWDTPILJKWCQ-SSDOTTSWSA-N |
c1ccc(c(c1)C(C(F)(F)F)O)Cl; c1ccc(c(c1)[ C@H](C(F)(F)F)O)Cl; O[CH](c1ccccc1Cl)C(F )(F)F; O[C@H](c1ccccc1Cl)C(F)(F)F |
(1R)-1-(2-chlorophenyl)-2,2,2-tris(fluoranyl)ethanol; (1R)-1-(2-chlorophenyl)-2,2,2-trifluoroethan-1-ol |
| 15585 | A1EJ0 CHEMBL4303483 DB00141 |
1 | C8 H15 N O6 | InChI=1S/C8H15NO6/c1-4(12 )9-5(2-10)7(14)8(15)6(13) 3-11/h2,5-8,11,13-15H,3H2 ,1H3,(H,9,12)/t5-,6+,7+,8 +/m0/s1; MBLBDJOUHNCFQT-LXGUWJNJSA-N |
CC(=O)NC(C=O)C(C(C(CO)O)O)O; CC(=O)N[CH] (C=O)[CH](O)[CH](O)[CH](O)CO; CC(=O)N[C@ @H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O; CC (=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O )CO |
N-Acetylglucosamine |
| 15586 | A1EJ1 | 0 | C14 H27 N3 O7 | InChI=1S/C14H27N3O7/c1-8( 19)17-10(12(21)13(22)11(2 0)7-18)6-16-5-3-2-4-9(15) 14(23)24/h6,9-13,18,20-22 H,2-5,7,15H2,1H3,(H,17,19 )(H,23,24)/t9-,10-,11+,12 +,13+/m0/s1; MFLCFYZVLUCMGR-KIJLLGNVSA-N |
CC(=O)N[C@@H](C=NCCCC[C@H](N)C(O)=O)[C@@ H](O)[C@H](O)[C@H](O)CO; CC(=O)N[CH](C=N CCCC[CH](N)C(O)=O)[CH](O)[CH](O)[CH](O)C O; CC(=O)NC(C=NCCCCC(C(=O)O)N)C(C(C(CO)O )O)O; CC(=O)N[C@@H](/C=N/CCCC[C@@H](C(=O )O)N)[C@H]([C@@H]([C@@H](CO)O)O)O |
(2~{S})-6-[(~{E})-[(2~{S},3~{R},4~{S},5~{R})-2-acetamido-3,4,5,6-tetrakis(oxidanyl)hexylidene]amino]-2-azanyl-hexanoic acid |
| 15587 | A1EJ2 | 5 | C4 H8 O4 | InChI=1S/C4H8O4/c5-1-3(7) 4(8)2-6/h1,3-4,6-8H,2H2/t 3-,4+/m0/s1; YTBSYETUWUMLBZ-IUYQGCFVSA-N |
C(C(C(C=O)O)O)O; C([C@H]([C@H](C=O)O)O)O ; OC[C@@H](O)[C@@H](O)C=O; OC[CH](O)[CH] (O)C=O |
D-Erythrose |
| 15588 | A1EJ3 | 2 | C4 H7 N O2 | InChI=1S/C4H7NO2/c1-4(7)5 -2-3-6/h3H,2H2,1H3,(H,5,7 ); KCRRYOSHXIMXSZ-UHFFFAOYSA-N |
CC(=O)NCC=O | ~{N}-(2-oxidanylideneethyl)ethanamide; N-(2-Oxoethyl)acetamide |
| 15589 | A1EJ4 | 0 | C10 H19 N3 O3 | InChI=1S/C10H19N3O3/c1-8( 14)13-7-6-12-5-3-2-4-9(11 )10(15)16/h6,9H,2-5,7,11H 2,1H3,(H,13,14)(H,15,16)/ b12-6+/t9-/m0/s1; OJPIRTKHYJPBKG-DAVUEJTQSA-N |
CC(=O)NC/C=N/CCCC[C@@H](C(=O)O)N; CC(=O) NCC=NCCCC[C@H](N)C(O)=O; CC(=O)NCC=NCCCC C(C(=O)O)N; CC(=O)NCC=NCCCC[CH](N)C(O)=O |
(2~{S})-6-[(~{E})-2-acetamidoethylideneamino]-2-azanyl-hexanoic acid |
| 15590 | A1EJ5 | 1 | C37 H43 N7 O8 S2 | InChI=1S/C37H43N7O8S2/c1- 52-27-8-12-29(13-9-27)54( 50,51)44(23-35(39)46)33-1 5-14-32(30-4-2-3-5-31(30) 33)43(22-34(38)45)53(48,4 9)28-10-6-26(7-11-28)41-3 6(47)16-19-42-20-17-37(18 -21-42)24-40-25-37/h2-15, 40H,16-25H2,1H3,(H2,38,45 )(H2,39,46)(H,41,47); YIJCSWOUHVCNDE-UHFFFAOYSA-N |
COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N (CC(N)=O)[S](=O)(=O)c3ccc(NC(=O)CCN4CCC5 (CC4)CNC5)cc3)c6ccccc26; COc1ccc(cc1)S(= O)(=O)N(CC(=O)N)c2ccc(c3c2cccc3)N(CC(=O) N)S(=O)(=O)c4ccc(cc4)NC(=O)CCN5CCC6(CC5) CNC6 |
~{N}-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-(2,7-diazaspiro[3.5]nonan-7-yl)propanamide |
| 15591 | A1EJ6 | 5 | C39 H44 Cl N3 O6 | InChI=1S/C39H44ClN3O6/c1- 28-32(8-4-10-36(28)31-7-3 -9-35(20-31)47-18-17-46-1 6-14-43-13-11-34(45)25-43 )27-49-39-22-38(33(21-37( 39)40)24-42-12-15-44)48-2 6-30-6-2-5-29(19-30)23-41 /h2-10,19-22,34,42,44-45H ,11-18,24-27H2,1H3/t34-/m 1/s1; NXKSKHKWKCOEGY-UUWRZZSWSA-N |
Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CNCCO)cc2C l)cccc1c4cccc(OCCOCCN5CC[CH](O)C5)c4; Cc 1c(cccc1c2cccc(c2)OCCOCCN3CC[C@H](C3)O)C Oc4cc(c(cc4Cl)CNCCO)OCc5cccc(c5)C#N; Cc1 c(COc2cc(OCc3cccc(c3)C#N)c(CNCCO)cc2Cl)c ccc1c4cccc(OCCOCCN5CC[C@@H](O)C5)c4; Cc1 c(cccc1c2cccc(c2)OCCOCCN3CCC(C3)O)COc4cc (c(cc4Cl)CNCCO)OCc5cccc(c5)C#N |
3-[[4-chloranyl-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[3-[2-[2-[(3~{R})-3-oxidanylpyrrolidin-1-yl]ethoxy]ethoxy]phenyl]phenyl]methoxy]phenoxy]methyl]benzenecarbonitrile |
| 15592 | A1EJ7 | 6 | C19 H16 N2 O5 S | InChI=1S/C19H16N2O5S/c1-1 3(22)17-10-11-18(26-17)19 (23)20-14-6-5-7-15(12-14) 21-27(24,25)16-8-3-2-4-9- 16/h2-12,21H,1H3,(H,20,23 ); OCEJOLAYBZXXRB-UHFFFAOYSA-N |
CC(=O)c1oc(cc1)C(=O)Nc2cccc(N[S](=O)(=O) c3ccccc3)c2; CC(=O)c1ccc(o1)C(=O)Nc2cccc (c2)NS(=O)(=O)c3ccccc3 |
5-ethanoyl-~{N}-[3-(phenylsulfonylamino)phenyl]furan-2-carboxamide |
| 15593 | A1EJ8 | 1 | C17 H16 F N3 O2 S | InChI=1S/C17H16FN3O2S/c18 -12-6-5-9-15-16(12)17(20- 24(15,22)23)19-13-7-1-2-8 -14(13)21-10-3-4-11-21/h1 -2,5-9H,3-4,10-11H2,(H,19 ,20); KDNTZQZATKIDDU-UHFFFAOYSA-N |
c1ccc(c(c1)NC2=NS(=O)(=O)c3c2c(ccc3)F)N4 CCCC4; Fc1cccc2c1C(=N[S]2(=O)=O)Nc3ccccc 3N4CCCC4 |
4-fluoranyl-1,1-bis(oxidanylidene)-~{N}-(2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-amine |
| 15594 | A1EJ9 | 1 | C17 H16 Cl N3 O2 S | InChI=1S/C17H16ClN3O2S/c1 8-12-6-5-9-15-16(12)17(20 -24(15,22)23)19-13-7-1-2- 8-14(13)21-10-3-4-11-21/h 1-2,5-9H,3-4,10-11H2,(H,1 9,20); BESJIYKWTAEMND-UHFFFAOYSA-N |
c1ccc(c(c1)NC2=NS(=O)(=O)c3c2c(ccc3)Cl)N 4CCCC4; Clc1cccc2c1C(=N[S]2(=O)=O)Nc3ccc cc3N4CCCC4 |
4-chloranyl-1,1-bis(oxidanylidene)-~{N}-(2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-amine |
| 15595 | A1EJB | 1 | C37 H38 N6 O10 S2 | InChI=1S/C37H38N6O10S2/c3 8-33(44)22-42-30-18-19-31 (29-10-2-1-9-28(29)30)43( 23-34(39)45)55(51,52)27-8 -5-7-25(21-27)53-36(47)13 -4-3-12-35(46)41-20-6-11- 32(41)37(48)40-24-14-16-2 6(17-15-24)54(42,49)50/h1 -2,5,7-10,14-19,21,32H,3- 4,6,11-13,20,22-23H2,(H2, 38,44)(H2,39,45)(H,40,48) /t32-/m0/s1; TWLTUMVIWMYQNU-YTTGMZPUSA-N |
NC(=O)CN1c2ccc(N(CC(N)=O)[S](=O)(=O)c3cc cc(OC(=O)CCCCC(=O)N4CCC[CH]4C(=O)Nc5ccc( cc5)[S]1(=O)=O)c3)c6ccccc26; NC(=O)CN1c2 ccc(N(CC(N)=O)[S](=O)(=O)c3cccc(OC(=O)CC CCC(=O)N4CCC[C@H]4C(=O)Nc5ccc(cc5)[S]1(= O)=O)c3)c6ccccc26; c1ccc2c(c1)c3ccc2N(S( =O)(=O)c4cccc(c4)OC(=O)CCCCC(=O)N5CCCC5C (=O)Nc6ccc(cc6)S(=O)(=O)N3CC(=O)N)CC(=O) N; c1ccc2c(c1)c3ccc2N(S(=O)(=O)c4cccc(c4 )OC(=O)CCCCC(=O)N5CCC[C@H]5C(=O)Nc6ccc(c c6)S(=O)(=O)N3CC(=O)N)CC(=O)N |
(S)-2,2'-(5,5,9,9-tetraoxido-2,12,17-trioxo-11-oxa-5,9-dithia-3,6,8-triaza-1(2,1)-pyrrolidina-7(1,4)-naphthalena-4(1,4),10(1,3)-dibenzenacycloheptadecaphane-6,8-diyl)diacetamide |
| 15596 | A1EJC | 3 | C10 H16 N5 O13 P3 | InChI=1S/C10H16N5O13P3/c1 1-8-5-9(13-2-12-8)15(3-14 -5)10-7(28-31(22,23)24)6( 27-30(19,20)21)4(26-10)1- 25-29(16,17)18/h2-4,6-7,1 0H,1H2,(H2,11,12,13)(H2,1 6,17,18)(H2,19,20,21)(H2, 22,23,24)/t4-,6-,7-,10-/m 1/s1; JRIZSBGDMDSKRF-KQYNXXCUSA-N |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O )=O)[C@@H](O[P](O)(O)=O)[C@H]3O[P](O)(O) =O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O) (O)O)OP(=O)(O)O)OP(=O)(O)O)N; Nc1ncnc2n( cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O[P] (O)(O)=O)[CH]3O[P](O)(O)=O; c1nc(c2c(n1) n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(= O)(O)O)OP(=O)(O)O)OP(=O)(O)O)N |
[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-diphosphonooxy-oxolan-2-yl]methyl dihydrogen phosphate; Adenosine trisphosphate |
| 15597 | A1EJD | 1 | C9 H15 N2 O15 P3 | InChI=1S/C9H15N2O15P3/c12 -5-1-2-11(9(13)10-5)8-7(2 6-29(20,21)22)6(25-28(17, 18)19)4(24-8)3-23-27(14,1 5)16/h1-2,4,6-8H,3H2,(H,1 0,12,13)(H2,14,15,16)(H2, 17,18,19)(H2,20,21,22)/t4 -,6-,7-,8-/m1/s1; LGKMYXXYWOPMQI-XVFCMESISA-N |
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@ H](O2)COP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O; O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O[P](O) (O)=O)[C@@H]1O[P](O)(O)=O)N2C=CC(=O)NC2= O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O )O)OP(=O)(O)O)OP(=O)(O)O; O[P](O)(=O)OC[ CH]1O[CH]([CH](O[P](O)(O)=O)[CH]1O[P](O) (O)=O)N2C=CC(=O)NC2=O |
[(2~{R},3~{R},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-diphosphonooxy-oxolan-2-yl]methyl dihydrogen phosphate; 3h-Uridine tri-phosphate |
| 15598 | A1EJE | 3 | C15 H22 N5 O16 P3 | InChI=1S/C15H22N5O16P3/c1 6-12-7-13(18-3-17-12)20(4 -19-7)14-10(23)8(21)5(32- 14)1-30-37(24,25)36-38(26 ,27)31-2-6-9(22)11-15(33- 6)35-39(28,29)34-11/h3-6, 8-11,14-15,21-23H,1-2H2,( H,24,25)(H,26,27)(H,28,29 )(H2,16,17,18)/t5-,6-,8-, 9-,10-,11-,14-,15-/m1/s1; NPSPRYXPOGPCPM-KEOHHSTQSA-N |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(= O)O[P](O)(=O)OC[C@H]4O[C@@H]5O[P](O)(=O) O[C@@H]5[C@@H]4O)[C@@H](O)[C@H]3O; c1nc( c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O) (O)OCC4C(C5C(O4)OP(=O)(O5)O)O)O)O)N; c1n c(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H] (O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C @@H]5[C@H](O4)OP(=O)(O5)O)O)O)O)N; Nc1nc nc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O )(=O)OC[CH]4O[CH]5O[P](O)(=O)O[CH]5[CH]4 O)[CH](O)[CH]3O |
[[(3~{a}~{R},5~{R},6~{R},6~{a}~{R})-2,6-bis(oxidanyl)-2-oxidanylidene-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3,2]dioxaphosphol-5-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
| 15599 | A1EJG | 1 | C15 H20 O | InChI=1S/C15H20O/c1-2-3-4 -6-11-15(13-16)12-14-9-7- 5-8-10-14/h5,7-10,12-13H, 2-4,6,11H2,1H3/b15-12+; GUUHFMWKWLOQMM-NTCAYCPXSA-N |
CCCCCCC(\C=O)=C/c1ccccc1; CCCCCCC(C=O)=C c1ccccc1; CCCCCC/C(=C\c1ccccc1)/C=O; CCC CCCC(=Cc1ccccc1)C=O |
(2~{E})-2-(phenylmethylidene)octanal; alpha-Hexylcinnamaldehyde; Hexyl cinnamic aldehyde; 2-Benzylideneoctanal |
| 15600 | A1EJH | 2 | C10 H18 O | InChI=1S/C10H18O/c1-2-3-4 -5-6-7-8-9-10-11/h8-10H,2 -7H2,1H3/b9-8+; MMFCJPPRCYDLLZ-CMDGGOBGSA-N |
CCCCCCC/C=C/C=O; CCCCCCCC=CC=O | (~{E})-dec-2-enal; 2-Decenal; decenal |