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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 11801 | 9KX CHEMBL4161578 |
2 | C27 H38 O3 | InChI=1S/C27H38O3/c1-5-6- 7-10-24(28)18(2)22-13-14- 23-21(9-8-15-27(22,23)4)1 2-11-20-16-25(29)19(3)26( 30)17-20/h5-7,10-12,18,22 -23,25-26,29-30H,3,8-9,13 -17H2,1-2,4H3/b6-5+,10-7+ ,21-12+/t18-,22+,23-,25+, 26+,27+/m0/s1; NXEUFUPQFMVYDT-SVJWBRFGSA-N |
CC=CC=CC(=O)[CH](C)[CH]1CC[CH]2C(CCC[C]1 2C)=CC=C3C[CH](O)C(=C)[CH](O)C3; C/C=C/C =C/C(=O)[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@ ]12C)=C\C=C/3C[C@@H](O)C(=C)[C@H](O)C/3; CC=CC=CC(=O)C(C)C1CCC2C1(CCCC2=CC=C3CC( C(=C)C(C3)O)O)C; C/C=C/C=C/C(=O)[C@@H](C )[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C @H](C(=C)[C@@H](C3)O)O)C; OC\1CC(/CC(C/1 =C)O)=C/C=C3/C2C(C(CC2)C(C)C(=O)\C=C\[C@ H]=CC)(CCC3)C |
(2S)-2-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-4,6-diene-3-one |
| 11802 | 9KY | 2 | C28 H35 N3 O2 | InChI=1S/C28H35N3O2/c32-1 9-20-15-17-22(18-16-20)27 -30-24-13-7-8-14-25(24)31 (27)26(21-9-3-1-4-10-21)2 8(33)29-23-11-5-2-6-12-23 /h7-8,13-18,21,23,26,32H, 1-6,9-12,19H2,(H,29,33)/t 26-/m0/s1; VNQAIQZVCULCDE-SANMLTNESA-N |
c1ccc2c(c1)nc(n2C(C3CCCCC3)C(=O)NC4CCCCC 4)c5ccc(cc5)CO; OCc1ccc(cc1)c2nc3ccccc3n 2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5; n3c5c(n (C(C(NC1CCCCC1)=O)C2CCCCC2)c3c4ccc(cc4)C O)cccc5; c1ccc2c(c1)nc(n2[C@@H](C3CCCCC3 )C(=O)NC4CCCCC4)c5ccc(cc5)CO; OCc1ccc(cc 1)c2nc3ccccc3n2[CH](C4CCCCC4)C(=O)NC5CCC CC5 |
(2S)-N,2-dicyclohexyl-2-{2-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-1-yl}acetamide |
| 11803 | 9KZ CHEMBL1740332 ZINC000003382882 |
3 | C14 H15 N O2 | InChI=1S/C14H15NO2/c1-4-1 7-14(16)13-9(2)11-7-5-6-8 -12(11)15-10(13)3/h5-8H,4 H2,1-3H3; ASEYONPNBCGPAZ-UHFFFAOYSA-N |
CCOC(=O)c1c(c2ccccc2nc1C)C; CCOC(=O)c1c( C)nc2ccccc2c1C |
ethyl 2,4-dimethylquinoline-3-carboxylate |
| 11804 | 9L0 | 1 | C21 H18 F N7 O | InChI=1S/C21H18FN7O/c1-12 -7-18(28(2)27-12)16-10-25 -21(29-11-13(8-23)26-20(1 6)29)24-9-15-14-5-6-30-19 (14)4-3-17(15)22/h3-4,7,1 0-11H,5-6,9H2,1-2H3,(H,24 ,25); WUFADHRATSOXBZ-UHFFFAOYSA-N |
Cn1nc(C)cc1c2cnc(NCc3c(F)ccc4OCCc34)n5cc (nc25)C#N; Cc1cc(n(C)n1)c1cnc(NCc2c(F)cc c3OCCc23)n2cc(C#N)nc12; Cc1cc(n(n1)C)c2c nc(n3c2nc(c3)C#N)NCc4c(ccc5c4CCO5)F |
(4R)-8-(1,3-dimethyl-1H-pyrazol-5-yl)-5-{[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]amino}imidazo[1,2-c]pyrimidine-2-carbonitrile; MRTX-1919 |
| 11805 | 9L1 | 1 | C32 H45 N O6 | InChI=1S/C32H45NO6/c1-18( 4-9-28(35)33-22-15-19(29( 36)37)14-20(16-22)30(38)3 9)25-7-8-26-24-6-5-21-17- 23(34)10-12-31(21,2)27(24 )11-13-32(25,26)3/h14-16, 18,21,23-27,34H,4-13,17H2 ,1-3H3,(H,33,35)(H,36,37) (H,38,39)/t18-,21-,23-,24 +,25-,26+,27+,31+,32-/m1/ s1; BFYYXWCXPZTBMZ-ZCONXCDASA-N |
C[C@H](CCC(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O) [C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)C C[C@]5(C)[C@H]4CC[C@]23C; CC(CCC(=O)Nc1c c(cc(c1)C(=O)O)C(=O)O)C2CCC3C2(CCC4C3CCC 5C4(CCC(C5)O)C)C; C[C@H](CCC(=O)Nc1cc(cc (c1)C(=O)O)C(=O)O)[C@H]2CC[C@@H]3[C@@]2( CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@H](C5) O)C)C; C[CH](CCC(=O)Nc1cc(cc(c1)C(O)=O)C (O)=O)[CH]2CC[CH]3[CH]4CC[CH]5C[CH](O)CC [C]5(C)[CH]4CC[C]23C; c1c(C(O)=O)cc(C(O) =O)cc1NC(CCC(C4CCC5C2C(C3(C)C(CC2)CC(CC3 )O)CCC45C)C)=O |
5-{[(3beta,5beta,14beta,17alpha)-3-hydroxy-24-oxocholan-24-yl]amino}benzene-1,3-dicarboxylic acid |
| 11806 | 9L2 CHEMBL4095486 |
1 | C15 H19 N3 O4 | InChI=1S/C15H19N3O4/c16-1 1-13(21)12(20)10(7-19)22- 14(11)15-17-6-9(18-15)8-4 -2-1-3-5-8/h1-6,10-14,19- 21H,7,16H2,(H,17,18)/t10- ,11-,12-,13-,14-/m1/s1; XNWVPLWFFIGCKG-DHGKCCLASA-N |
c1ccc(cc1)c2c[nH]c(n2)[C@H]3[C@@H]([C@H] ([C@@H]([C@H](O3)CO)O)O)N; N[C@@H]1[C@@H ](O)[C@H](O)[C@@H](CO)O[C@H]1c2[nH]cc(n2 )c3ccccc3; N[CH]1[CH](O)[CH](O)[CH](CO)O [CH]1c2[nH]cc(n2)c3ccccc3; c1ccc(cc1)c2c [nH]c(n2)C3C(C(C(C(O3)CO)O)O)N |
(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(4-phenyl-1~{H}-imidazol-2-yl)oxane-3,4-diol |
| 11807 | 9L3 | 1 | C10 H17 N3 O6 P | InChI=1S/C10H16N3O6P/c1-6 -3-13(5-12-10(6)11)9-2-7( 14)8(19-9)4-18-20(15,16)1 7/h3,5,7-9,11,14H,2,4H2,1 H3,(H2,15,16,17)/p+1/t7-, 8+,9+/m0/s1; RJJVNUWWHKQVPB-DJLDLDEBSA-O |
Cc1c[n+](cnc1N)[C@H]2C[C@H](O)[C@@H](CO[ P](O)(O)=O)O2; Cc1c[n+](cnc1N)C2CC(C(O2) COP(=O)(O)O)O; Cc1c[n+](cnc1N)[C@H]2C[C@ @H]([C@H](O2)COP(=O)(O)O)O; Cc1c[n+](cnc 1N)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2 |
[(2R,3S,5R)-5-(4-azanyl-5-methyl-pyrimidin-1-ium-1-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
| 11808 | 9L4 CHEMBL1668243 ZINC000066099204 |
2 | C28 H23 Cl2 F2 N3 O3 | InChI=1S/C28H23Cl2F2N3O3/ c29-18-9-6-16(7-10-18)26- 33-23-13-20(31)21(32)14-2 4(23)35(26)25(15-4-2-1-3- 5-15)27(36)34-22-11-8-17( 28(37)38)12-19(22)30/h6-1 5,25H,1-5H2,(H,34,36)(H,3 7,38)/t25-/m0/s1; OLLRSJLKNAIFCJ-VWLOTQADSA-N |
c1cc(ccc1c2nc3cc(c(cc3n2C(C4CCCCC4)C(=O) Nc5ccc(cc5Cl)C(=O)O)F)F)Cl; c1cc(ccc1c2n c3cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)Nc5ccc( cc5Cl)C(=O)O)F)F)Cl; OC(=O)c1ccc(NC(=O)[ CH](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl )cc5)c(Cl)c1; OC(=O)c1ccc(NC(=O)[C@H](C2 CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)c (Cl)c1; n3(C(C(=O)Nc1c(Cl)cc(C(O)=O)cc1) C2CCCCC2)c5cc(c(cc5nc3c4ccc(Cl)cc4)F)F |
3-chloro-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)benzoic acid |
| 11809 | 9L5 ZINC000040087267 |
1 | C19 H23 N5 O2 | InChI=1S/C19H23N5O2/c1-6- 24-17-8-7-14(9-16(17)21-1 2(3)19(24)26)18(25)22-11( 2)15-10-20-23(5)13(15)4/h 7-11H,6H2,1-5H3,(H,22,25) /t11-/m0/s1; ZHMKNBFQCHDNKP-NSHDSACASA-N |
CCN1c2ccc(cc2N=C(C1=O)C)C(=O)NC(C)c3cnn( c3C)C; CCN1c2ccc(cc2N=C(C1=O)C)C(=O)N[C@ @H](C)c3cnn(c3C)C; CCN1C(=O)C(=Nc2cc(ccc 12)C(=O)N[C@@H](C)c3cnn(C)c3C)C; CCN1C(= O)C(=Nc2cc(ccc12)C(=O)N[CH](C)c3cnn(C)c3 C)C |
~{N}-[(1~{S})-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-ethyl-3-methyl-2-oxidanylidene-quinoxaline-6-carboxamide |
| 11810 | 9L6 ZINC000001685955 |
2 | C4 H9 N | InChI=1S/C4H9N/c5-3-4-1-2 -4/h4H,1-3,5H2; IGSKHXTUVXSOMB-UHFFFAOYSA-N |
NCC1CC1; C1CC1CN | cyclopropylmethanamine |
| 11811 | 9L7 | 2 | C34 H37 N3 O2 | InChI=1S/C34H37N3O2/c38-3 2(25-14-6-2-7-15-25)26-20 -22-27(23-21-26)33-36-29- 18-10-11-19-30(29)37(33)3 1(24-12-4-1-5-13-24)34(39 )35-28-16-8-3-9-17-28/h2, 6-7,10-11,14-15,18-24,28, 31H,1,3-5,8-9,12-13,16-17 H2,(H,35,39)/t31-/m0/s1; UYOADCMXWNRRPQ-HKBQPEDESA-N |
c1ccc(cc1)C(=O)c2ccc(cc2)c3nc4ccccc4n3[C @@H](C5CCCCC5)C(=O)NC6CCCCC6; O=C(NC1CCC CC1)[C@H](C2CCCCC2)n3c4ccccc4nc3c5ccc(cc 5)C(=O)c6ccccc6; c1ccc(cc1)C(=O)c2ccc(cc 2)c3nc4ccccc4n3C(C5CCCCC5)C(=O)NC6CCCCC6 ; O=C(NC1CCCCC1)[CH](C2CCCCC2)n3c4ccccc4 nc3c5ccc(cc5)C(=O)c6ccccc6; c6c1c(n(c(n1 )c2ccc(cc2)C(=O)c3ccccc3)C(C(NC4CCCCC4)= O)C5CCCCC5)ccc6 |
(2S)-2-{2-[4-(benzenecarbonyl)phenyl]-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide |
| 11812 | 9L8 CHEMBL4068103 |
1 | C18 H20 N4 O4 | InChI=1S/C18H20N4O4/c19-1 3-15(25)14(24)12(8-23)26- 16(13)18-20-17(21-22-18)1 1-6-5-9-3-1-2-4-10(9)7-11 /h1-7,12-16,23-25H,8,19H2 ,(H,20,21,22)/t12-,13-,14 -,15-,16-/m1/s1; IMNCDLXOKIGZHY-OXGONZEZSA-N |
N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1c2[nH] nc(n2)c3ccc4ccccc4c3; c1ccc2cc(ccc2c1)c3 nc([nH]n3)[C@H]4[C@@H]([C@H]([C@@H]([C@H ](O4)CO)O)O)N; N[C@@H]1[C@@H](O)[C@H](O) [C@@H](CO)O[C@H]1c2[nH]nc(n2)c3ccc4ccccc 4c3; c1ccc2cc(ccc2c1)c3nc([nH]n3)C4C(C(C (C(O4)CO)O)O)N |
(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(3-naphthalen-2-yl-1~{H}-1,2,4-triazol-5-yl)oxane-3,4-diol |
| 11813 | 9L9 CHEMBL3622702 ZINC000095920734 |
12 | C17 H19 N7 O7 | InChI=1S/C17H19N7O7/c18-1 2-11(14(28)24-16(19)23-12 )22-17(31)20-8-3-1-7(2-4- 8)13(27)21-9(15(29)30)5-6 -10(25)26/h1-4,9H,5-6H2,( H,21,27)(H,25,26)(H,29,30 )(H2,20,22,31)(H5,18,19,2 3,24,28)/t9-/m0/s1; WBQDVZMETQWVQD-VIFPVBQESA-N |
O=C2C(NC(=O)Nc1ccc(C(=O)NC(C(=O)O)CCC(=O )O)cc1)=C(N=C(N)N2)N; c1cc(ccc1C(=O)N[C@ @H](CCC(=O)O)C(=O)O)NC(=O)NC2=C(N=C(NC2= O)N)N; NC1=NC(=C(NC(=O)Nc2ccc(cc2)C(=O)N [CH](CCC(O)=O)C(O)=O)C(=O)N1)N; NC1=NC(= C(NC(=O)Nc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O )C(O)=O)C(=O)N1)N; c1cc(ccc1C(=O)NC(CCC( =O)O)C(=O)O)NC(=O)NC2=C(N=C(NC2=O)N)N |
(2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioic acid |
| 11814 | 9LA | 2 | C28 H25 Cl F2 N2 O3 | InChI=1S/C28H25ClF2N2O3/c 29-20-10-6-18(7-11-20)27- 32-24-14-22(30)23(31)15-2 5(24)33(27)26(17-4-2-1-3- 5-17)16-36-21-12-8-19(9-1 3-21)28(34)35/h6-15,17,26 H,1-5,16H2,(H,34,35)/t26- /m1/s1; DLAMZHRFSSYYFX-AREMUKBSSA-N |
c1cc(ccc1c2nc3cc(c(cc3n2C(COc4ccc(cc4)C( =O)O)C5CCCCC5)F)F)Cl; n3(C(C1CCCCC1)COc2 ccc(cc2)C(O)=O)c5cc(F)c(cc5nc3c4ccc(cc4) Cl)F; OC(=O)c1ccc(OC[CH](C2CCCCC2)n3c4cc (F)c(F)cc4nc3c5ccc(Cl)cc5)cc1; c1cc(ccc1 c2nc3cc(c(cc3n2[C@H](COc4ccc(cc4)C(=O)O) C5CCCCC5)F)F)Cl; OC(=O)c1ccc(OC[C@H](C2C CCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)cc 1 |
4-{(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylethoxy}benzoic acid |
| 11815 | 9LB CHEMBL4087784 |
1 | C14 H18 N4 O4 | InChI=1S/C14H18N4O4/c15-9 -11(21)10(20)8(6-19)22-12 (9)14-16-13(17-18-14)7-4- 2-1-3-5-7/h1-5,8-12,19-21 H,6,15H2,(H,16,17,18)/t8- ,9-,10-,11-,12-/m1/s1; RPVORBKHTZKTGY-LZQZFOIKSA-N |
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H ]1c2[nH]c(nn2)c3ccccc3; c1ccc(cc1)c2[nH] c(nn2)C3C(C(C(C(O3)CO)O)O)N; c1ccc(cc1)c 2[nH]c(nn2)[C@H]3[C@@H]([C@H]([C@@H]([C@ H](O3)CO)O)O)N; N[CH]1[CH](O)[CH](O)[CH] (CO)O[CH]1c2[nH]c(nn2)c3ccccc3 |
(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(5-phenyl-4~{H}-1,2,4-triazol-3-yl)oxane-3,4-diol |
| 11816 | 9LC | 2 | C30 H43 N O5 | InChI=1S/C30H43NO5/c1-6-1 8-12-16(2)14-28(4)17(3)15 -30(28)26(35)24(27(36)31- 30)25(34)29(5)19(13-23(18 )33)10-11-20-21(29)8-7-9- 22(20)32/h10-11,14,17-23, 32-33,35H,6-9,12-13,15H2, 1-5H3,(H,31,36)/b16-14+/t 17-,18-,19+,20+,21-,22+,2 3-,28+,29-,30-/m1/s1; FPGYXUMODXYNNS-BKXSIXICSA-N |
CC[CH]1CC(=C[C]2(C)[CH](C)C[C]23NC(=O)C( =C3O)C(=O)[C]4(C)[CH](C[CH]1O)C=C[CH]5[C H](O)CCC[CH]45)C; CC[C@@H]1C\C(=C\[C@@]2 (C)[C@H](C)C[C@]23NC(=O)C(=C3O)C(=O)[C@] 4(C)[C@H](C[C@H]1O)C=C[C@@H]5[C@@H](O)CC C[C@@H]45)C; CCC1CC(=CC2(C(CC23C(=C(C(=O )C4(C5CCCC(C5C=CC4CC1O)O)C)C(=O)N3)O)C)C )C; CC[C@@H]1C/C(=C/[C@]2([C@@H](C[C@@]2 3C(=C(C(=O)[C@]4([C@@H]5CCC[C@@H]([C@H]5 C=C[C@H]4C[C@H]1O)O)C)C(=O)N3)O)C)C)/C |
(4S,4aS,6aR,8R,9R,11E,12aR,14aS,17E,18aR,18bR)-9-ethyl-4,8,19-trihydroxy-11,12a,13,18a-tetramethyl-2,3,4,4a,6a,7,8,9,10,12a,13,14,18a,18b-tetradecahydro-14a,17-(metheno)cyclobuta[b]naphtho[2,1-j][1]azacyclotetradecine-16,18(1H,15H)-dione |
| 11817 | 9LD | 2 | C26 H24 N4 O5 S2 | InChI=1S/C26H24N4O5S2/c1- 2-35-26(32)18-10-12-19(13 -11-18)27-25(31)24-21-17- 29(37(33,34)23-9-6-16-36- 23)15-14-22(21)28-30(24)2 0-7-4-3-5-8-20/h3-13,16H, 2,14-15,17H2,1H3,(H,27,31 ); XNXCVMCHZZGPLW-UHFFFAOYSA-N |
CCOC(=O)c1ccc(cc1)NC(=O)c2c3c(nn2c4ccccc 4)CCN(C3)S(=O)(=O)c5cccs5; CCOC(=O)c1ccc (NC(=O)c2n(nc3CCN(Cc23)[S](=O)(=O)c4sccc 4)c5ccccc5)cc1; n3(c1ccccc1)c(C(Nc2ccc(C (OCC)=O)cc2)=O)c4c(n3)CCN(C4)S(=O)(=O)c5 cccs5 |
ethyl 4-({2-phenyl-5-[(thiophen-2-yl)sulfonyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carbonyl}amino)benzoate |
| 11818 | 9LE CHEMBL4101331 |
2 | C19 H21 N3 O4 | InChI=1S/C19H21N3O4/c20-1 5-17(25)16(24)14(9-23)26- 18(15)19-21-8-13(22-19)12 -6-5-10-3-1-2-4-11(10)7-1 2/h1-8,14-18,23-25H,9,20H 2,(H,21,22)/t14-,15-,16-, 17-,18-/m1/s1; VXVNVASERGBQNT-DUQPFJRNSA-N |
c1ccc2cc(ccc2c1)c3c[nH]c(n3)[C@H]4[C@@H] ([C@H]([C@@H]([C@H](O4)CO)O)O)N; N[C@@H] 1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c2[nH ]cc(n2)c3ccc4ccccc4c3; c1ccc2cc(ccc2c1)c 3c[nH]c(n3)C4C(C(C(C(O4)CO)O)O)N; N[CH]1 [CH](O)[CH](O)[CH](CO)O[CH]1c2[nH]cc(n2) c3ccc4ccccc4c3 |
(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(4-naphthalen-2-yl-1~{H}-imidazol-2-yl)oxane-3,4-diol |
| 11819 | 9LF | 1 | C39 H49 N O14 | InChI=1S/C39H49NO14/c1-17 -11-10-12-18(2)38(49)40-2 4-15-26(53-27(43)16-41)28 -29(34(24)47)33(46)22(6)3 6-30(28)37(48)39(8,54-36) 51-14-13-25(50-9)19(3)35( 52-23(7)42)21(5)32(45)20( 4)31(17)44/h10-15,17,19-2 1,25,31-32,35,41,44-47H,1 6H2,1-9H3,(H,40,49)/b11-1 0+,14-13+,18-12+/t17-,19+ ,20+,21+,25-,31-,32+,35+, 39-/m0/s1; OCUBKDJIPNISSD-WPPPCPPGSA-N |
Cc1c(c2c3c(cc(c2O)NC(=O)/C(=C/C=C/[C@@H] ([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]( [C@H](/C=C/O[C@@]4(C(=O)c3c1O4)C)OC)C)OC (=O)C)C)O)C)O)C)/C)OC(=O)CO)O; CO[CH]1C= CO[C]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(=CC= C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH] (OC(C)=O)[CH]1C)C)cc(OC(=O)CO)c4c3C2=O; Cc1c(c2c3c(cc(c2O)NC(=O)C(=CC=CC(C(C(C(C (C(C(C(C=COC4(C(=O)c3c1O4)C)OC)C)OC(=O)C )C)O)C)O)C)C)OC(=O)CO)O; COC1C(C(C(C(C(C (C(C=CC=C(C(Nc4c(c3c(c(c2OC(OC=C1)(C)C(c 2c3c(c4)OC(=O)CO)=O)C)O)O)=O)C)C)O)C)O)C )OC(C)=O)C; CO[C@H]1\C=C\O[C@@]2(C)Oc3c( C)c(O)c4c(O)c(NC(=O)\C(=C\C=C\[C@H](C)[C @H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O C(C)=O)[C@@H]1C)C)cc(OC(=O)CO)c4c3C2=O |
(2S,12E,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-(acetyloxy)-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-9-yl hydroxyacetate; Rifamycin L |
| 11820 | 9LG | 1 | C28 H26 F N3 O3 S | InChI=1S/C28H26FN3O3S/c29 -24-13-7-8-14-27(24)36(34 ,35)31-16-15-23-17-25(28( 33)30-18-21-9-3-1-4-10-21 )32(26(23)20-31)19-22-11- 5-2-6-12-22/h1-14,17H,15- 16,18-20H2,(H,30,33); RHCKOZJXWTXZPZ-UHFFFAOYSA-N |
Fc1ccccc1[S](=O)(=O)N2CCc3cc(n(Cc4ccccc4 )c3C2)C(=O)NCc5ccccc5; c1ccc(cc1)CNC(=O) c2cc3c(n2Cc4ccccc4)CN(CC3)S(=O)(=O)c5ccc cc5F; c4(C(=O)NCc1ccccc1)cc3CCN(S(c2cccc c2F)(=O)=O)Cc3n4Cc5ccccc5 |
N,1-dibenzyl-6-[(2-fluorophenyl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide |
| 11821 | 9LH CHEMBL4534172 ZINC000096085312 |
1 | C38 H62 N4 O16 | InChI=1S/C38H62N4O16/c1-1 9(2)13-11-9-7-5-4-6-8-10- 12-14-24(46)40-27-31(51)2 8(48)22(55-37(27)58-36-26 (39-20(3)44)30(50)29(49)2 3(18-43)56-36)17-21(45)34 -32(52)33(53)35(57-34)42- 16-15-25(47)41-38(42)54/h 12,14-16,19,21-23,26-37,4 3,45,48-53H,4-11,13,17-18 H2,1-3H3,(H,39,44)(H,40,4 6)(H,41,47,54)/b14-12+/t2 1-,22-,23-,26-,27-,28+,29 -,30-,31-,32+,33-,34-,35- ,36-,37+/m1/s1; MEYZYGMYMLNUHJ-DIRMKAHISA-N |
CC(C)CCCCCCCCCC=CC(=O)N[CH]1[CH](O)[CH]( O)[CH](C[CH](O)[CH]2O[CH]([CH](O)[CH]2O) N3C=CC(=O)NC3=O)O[CH]1O[CH]4O[CH](CO)[CH ](O)[CH](O)[CH]4NC(C)=O; CC(C)CCCCCCCCC/ C=C/C(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H ](C[C@@H](O)[C@H]2O[C@H]([C@H](O)[C@@H]2 O)N3C=CC(=O)NC3=O)O[C@H]1O[C@H]4O[C@H](C O)[C@@H](O)[C@H](O)[C@H]4NC(C)=O; CC(C)C CCCCCCCCC=CC(=O)NC1C(C(C(OC1OC2C(C(C(C(O 2)CO)O)O)NC(=O)C)CC(C3C(C(C(O3)N4C=CC(=O )NC4=O)O)O)O)O)O; CC(C)CCCCCCCCC/C=C/C(= O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@ H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N C(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H]( O3)N4C=CC(=O)NC4=O)O)O)O)O)O |
Tunicamycin |
| 11822 | 9LI CHEMBL2396992 ZINC000001235017 |
1 | C11 H12 Cl2 N2 | InChI=1S/C11H12Cl2N2/c1-6 -8(2-3-14)11-9(13)4-7(12) 5-10(11)15-6/h4-5,15H,2-3 ,14H2,1H3; JCTJISIFGZHOFY-UHFFFAOYSA-N |
Cc1c(c2c([nH]1)cc(cc2Cl)Cl)CCN; Cc1[nH]c 2cc(Cl)cc(Cl)c2c1CCN; Clc1cc2c(c(Cl)c1)c (c(n2)C)CCN |
2-(4,6-dichloro-2-methyl-1H-indol-3-yl)ethanamine |
| 11823 | 9LJ | 2 | C28 H23 Cl F2 N4 O | InChI=1S/C28H23ClF2N4O/c2 9-20-12-10-18(11-13-20)27 -33-24-14-21(30)22(31)15- 25(24)35(27)26(17-6-2-1-3 -7-17)28(36)34-23-9-5-4-8 -19(23)16-32/h4-5,8-15,17 ,26H,1-3,6-7H2,(H,34,36)/ t26-/m0/s1; KQOKFDLIIQSPMA-SANMLTNESA-N |
Fc1cc2nc(n([C@@H](C3CCCCC3)C(=O)Nc4ccccc 4C#N)c2cc1F)c5ccc(Cl)cc5; c1ccc(c(c1)C#N )NC(=O)[C@H](C2CCCCC2)n3c4cc(c(cc4nc3c5c cc(cc5)Cl)F)F; c5c1c(n(c(n1)c2ccc(cc2)Cl )C(C3CCCCC3)C(=O)Nc4c(C#N)cccc4)cc(c5F)F ; c1ccc(c(c1)C#N)NC(=O)C(C2CCCCC2)n3c4cc (c(cc4nc3c5ccc(cc5)Cl)F)F; Fc1cc2nc(n([C H](C3CCCCC3)C(=O)Nc4ccccc4C#N)c2cc1F)c5c cc(Cl)cc5 |
(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-N-(2-cyanophenyl)-2-cyclohexylacetamide |
| 11824 | 9LK CHEMBL4282392 |
2 | C17 H14 Cl N3 O3 | InChI=1S/C17H14ClN3O3/c1- 10-16(23-11(2)20-10)17(22 )21-13-5-8-15(19-9-13)24- 14-6-3-12(18)4-7-14/h3-9H ,1-2H3,(H,21,22); NKGOFWDSBBVHLO-UHFFFAOYSA-N |
Cc1oc(c(C)n1)C(=O)Nc2ccc(Oc3ccc(Cl)cc3)n c2; Cc1c(oc(n1)C)C(=O)Nc2ccc(nc2)Oc3ccc( cc3)Cl |
~{N}-[6-(4-chloranylphenoxy)pyridin-3-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide |
| 11825 | 9LL CHEMBL4452106 ZINC000575624026 |
8 | C19 H14 F N3 O3 S | InChI=1S/C19H14FN3O3S/c20 -12-5-6-15(24)14(9-12)16( 17(25)22-19-21-7-8-27-19) 23-10-11-3-1-2-4-13(11)18 (23)26/h1-9,16,24H,10H2,( H,21,22,25)/t16-/m1/s1; YTUFHOKUFOQRDF-MRXNPFEDSA-N |
Oc1ccc(F)cc1[C@@H](N2Cc3ccccc3C2=O)C(=O) Nc4sccn4; c1ccc2c(c1)CN(C2=O)C(c3cc(ccc3 O)F)C(=O)Nc4nccs4; c1ccc2c(c1)CN(C2=O)[C @H](c3cc(ccc3O)F)C(=O)Nc4nccs4; C(=O)(C( c1c(ccc(c1)F)O)N3Cc2c(cccc2)C3=O)Nc4nccs 4; Oc1ccc(F)cc1[CH](N2Cc3ccccc3C2=O)C(=O )Nc4sccn4 |
(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide |
| 11826 | 9LM | 1 | C21 H23 N3 O3 S2 | InChI=1S/C21H23N3O3S2/c1- 15(2)22-21(25)24-18(16-7- 4-3-5-8-16)13-17-10-11-23 (14-19(17)24)29(26,27)20- 9-6-12-28-20/h3-9,12-13,1 5H,10-11,14H2,1-2H3,(H,22 ,25); TYBYSTDSEWDDKH-UHFFFAOYSA-N |
c1(cc2CCN(Cc2n1C(=O)NC(C)C)S(=O)(c3cccs3 )=O)c4ccccc4; CC(C)NC(=O)n1c2CN(CCc2cc1c 3ccccc3)[S](=O)(=O)c4sccc4; CC(C)NC(=O)n 1c(cc2c1CN(CC2)S(=O)(=O)c3cccs3)c4ccccc4 |
2-phenyl-N-(propan-2-yl)-6-[(thiophen-2-yl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-1-carboxamide |
| 11827 | 9LN CHEMBL4293001 ZINC000010677807 |
1 | C22 H21 N5 O3 | InChI=1S/C22H21N5O3/c1-3- 26-19-10-9-16(11-18(19)24 -20(28)22(26)30)21(29)25( 2)13-15-12-23-27(14-15)17 -7-5-4-6-8-17/h4-12,14H,3 ,13H2,1-2H3,(H,24,28); WOECCYJDFDPEPV-UHFFFAOYSA-N |
CCN1c2ccc(cc2NC(=O)C1=O)C(=O)N(C)Cc3cnn( c3)c4ccccc4; CCN1C(=O)C(=O)Nc2cc(ccc12)C (=O)N(C)Cc3cnn(c3)c4ccccc4 |
1-ethyl-~{N}-methyl-2,3-bis(oxidanylidene)-~{N}-[(1-phenylpyrazol-4-yl)methyl]-4~{H}-quinoxaline-6-carboxamide |
| 11828 | 9LO CHEMBL3622700 ZINC000098208619 |
0 | C12 H12 N6 O4 | InChI=1S/C12H12N6O4/c13-8 -7(9(19)18-11(14)17-8)16- 12(22)15-6-3-1-5(2-4-6)10 (20)21/h1-4H,(H,20,21)(H2 ,15,16,22)(H5,13,14,17,18 ,19); PYZLZAMQAFSOFT-UHFFFAOYSA-N |
c1cc(ccc1C(=O)O)NC(=O)NC2=C(N=C(NC2=O)N) N; NC1=NC(=C(NC(=O)Nc2ccc(cc2)C(O)=O)C(= O)N1)N; O=C2C(NC(=O)Nc1ccc(C(=O)O)cc1)=C (N=C(N)N2)N |
4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]benzoic acid |
| 11829 | 9LP | 2 | C27 H30 Cl F2 N3 O5 S | InChI=1S/C27H30ClF2N3O5S/ c28-18-8-6-17(7-9-18)26-3 2-23-14-21(29)22(30)15-24 (23)33(26)25(16-4-2-1-3-5 -16)27(34)31-19-10-12-20( 13-11-19)38-39(35,36)37/h 6-9,14-16,19-20,25H,1-5,1 0-13H2,(H,31,34)(H,35,36, 37)/t19-,20-,25-/m0/s1; SEHWHKGFYAXJEE-RLSLOFABSA-N |
O[S](=O)(=O)O[CH]1CC[CH](CC1)NC(=O)[CH]( C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5 ; C1CCCCC1C(C(=O)NC2CCC(CC2)OS(=O)(O)=O) n4c(nc3c4cc(c(c3)F)F)c5ccc(cc5)Cl; c1cc( ccc1c2nc3cc(c(cc3n2C(C4CCCCC4)C(=O)NC5CC C(CC5)OS(=O)(=O)O)F)F)Cl; c1cc(ccc1c2nc3 cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)NC5CCC(CC 5)OS(=O)(=O)O)F)F)Cl; O[S](=O)(=O)O[C@@H ]1CC[C@H](CC1)NC(=O)[C@H](C2CCCCC2)n3c4c c(F)c(F)cc4nc3c5ccc(Cl)cc5 |
trans-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)cyclohexyl hydrogen sulfate |
| 11830 | 9LQ | 7 | C21 H24 B N3 O4 S | InChI=1S/C21H24BN3O4S/c26 -22(27)20-7-2-1-5-18(20)1 6-24-11-4-12-25(14-13-24) 30(28,29)21-8-3-6-17-15-2 3-10-9-19(17)21/h1-3,5-10 ,15,26-27H,4,11-14,16H2; QFOWOOVTQLNTIX-UHFFFAOYSA-N |
B(c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3 ccnc4)(O)O; OB(O)c1ccccc1CN2CCCN(CC2)[S] (=O)(=O)c3cccc4cnccc34 |
[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid |
| 11831 | 9LR CHEMBL454697 ZINC000000968225 |
2 | C10 H16 | InChI=1S/C10H16/c1-8(2)10 -6-4-9(3)5-7-10/h4H,5-7H2 ,1-3H3; MOYAFQVGZZPNRA-UHFFFAOYSA-N |
CC(C)=C1CCC(=CC1)C; CC1=CCC(=C(C)C)CC1; C/C(C)=C1\CC=C(C)CC1 |
1-methyl-4-(propan-2-ylidene)cyclohex-1-ene |
| 11832 | 9LS | 2 | C27 H23 Cl F3 N3 O | InChI=1S/C27H23ClF3N3O/c2 8-18-12-10-17(11-13-18)26 -32-23-14-20(30)21(31)15- 24(23)34(26)25(16-6-2-1-3 -7-16)27(35)33-22-9-5-4-8 -19(22)29/h4-5,8-16,25H,1 -3,6-7H2,(H,33,35)/t25-/m 0/s1; JBLFHKBJHMUDCM-VWLOTQADSA-N |
c1ccc(c(c1)NC(=O)[C@H](C2CCCCC2)n3c4cc(c (cc4nc3c5ccc(cc5)Cl)F)F)F; n3(C(C(=O)Nc1 c(cccc1)F)C2CCCCC2)c5cc(c(cc5nc3c4ccc(cc 4)Cl)F)F; c1ccc(c(c1)NC(=O)C(C2CCCCC2)n3 c4cc(c(cc4nc3c5ccc(cc5)Cl)F)F)F; Fc1cc2n c(n([CH](C3CCCCC3)C(=O)Nc4ccccc4F)c2cc1F )c5ccc(Cl)cc5; Fc1cc2nc(n([C@@H](C3CCCCC 3)C(=O)Nc4ccccc4F)c2cc1F)c5ccc(Cl)cc5 |
(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-(2-fluorophenyl)acetamide |
| 11833 | 9LT ZINC000012575950 |
1 | C22 H20 F N5 O3 | InChI=1S/C22H20FN5O3/c1-3 -28-17-8-7-14(12-16(17)25 -21(30)22(28)31)20(29)26- 18(19-24-9-10-27(19)2)13- 5-4-6-15(23)11-13/h4-12,1 8H,3H2,1-2H3,(H,25,30)(H, 26,29)/t18-/m1/s1; ORFTXHBAJDABTM-GOSISDBHSA-N |
CCN1C(=O)C(=O)Nc2cc(ccc12)C(=O)N[C@H](c3 cccc(F)c3)c4nccn4C; CCN1c2ccc(cc2NC(=O)C 1=O)C(=O)N[C@H](c3cccc(c3)F)c4nccn4C; CC N1c2ccc(cc2NC(=O)C1=O)C(=O)NC(c3cccc(c3) F)c4nccn4C; CCN1C(=O)C(=O)Nc2cc(ccc12)C( =O)N[CH](c3cccc(F)c3)c4nccn4C |
1-ethyl-~{N}-[(~{R})-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-bis(oxidanylidene)-4~{H}-quinoxaline-6-carboxamide |
| 11834 | 9LU CHEMBL4640515 |
2 | C27 H28 N2 O4 | InChI=1S/C27H28N2O4/c1-20 -18-28-27(22-14-12-21(13- 15-22)24-10-7-17-33-24)29 (20)19-23-8-4-5-9-25(23)3 2-16-6-2-3-11-26(30)31/h4 -5,7-10,12-15,17-18H,2-3, 6,11,16,19H2,1H3,(H,30,31 ); PZVNGYWXLMIOJJ-UHFFFAOYSA-N |
Cc1cnc(n1Cc2ccccc2OCCCCCC(O)=O)c3ccc(cc3 )c4occc4; C(CCCOc4ccccc4Cn3c(cnc3c2ccc(c 1ccco1)cc2)C)CC(=O)O; Cc1cnc(n1Cc2ccccc2 OCCCCCC(=O)O)c3ccc(cc3)c4ccco4 |
6-[2-({2-[4-(furan-2-yl)phenyl]-5-methyl-1H-imidazol-1-yl}methyl)phenoxy]hexanoic acid |
| 11835 | 9LV | 1 | C26 H22 Br Cl N2 O5 S | InChI=1S/C26H22BrClN2O5S/ c27-19-9-10-22-20(15-19)2 6(25(33)30(22)16-17-5-7-1 8(8-6-17)24(31)32)11-13-2 9(14-12-26)36(34,35)23-4- 2-1-3-21(23)28/h1-10,15H, 11-14,16H2,(H,31,32); SWIFZZMVSPDAPN-UHFFFAOYSA-N |
c1ccc(c(c1)S(=O)(=O)N2CCC3(CC2)c4cc(ccc4 N(C3=O)Cc5ccc(cc5)C(=O)O)Br)Cl; OC(=O)c1 ccc(CN2C(=O)C3(CCN(CC3)[S](=O)(=O)c4cccc c4Cl)c5cc(Br)ccc25)cc1; C41(C(N(c2c1cc(B r)cc2)Cc3ccc(cc3)C(O)=O)=O)CCN(CC4)S(c5c (cccc5)Cl)(=O)=O |
4-({5-bromo-1'-[(2-chlorophenyl)sulfonyl]-2-oxospiro[indole-3,4'-piperidin]-1(2H)-yl}methyl)benzoic acid |
| 11836 | 9LW | 1 | C23 H28 N4 O3 | InChI=1S/C23H28N4O3/c1-3- 30-25-18-20-4-6-22(7-5-20 )29-17-11-19(2)10-14-26-1 5-16-27(23(26)28)21-8-12- 24-13-9-21/h4-9,12-13,15- 16,18-19H,3,10-11,14,17H2 ,1-2H3/b25-18-; JVWDSRHSJUZDAL-BWAHOGKJSA-N |
CCO\N=C/c1ccc(OCC[C@@H](C)CCN2C=CN(C2=O) c3ccncc3)cc1; CCON=Cc1ccc(cc1)OCCC(C)CCN 2C=CN(C2=O)c3ccncc3; CCON=Cc1ccc(OCC[CH] (C)CCN2C=CN(C2=O)c3ccncc3)cc1 |
1-[5-[4-(ethoxyiminomethyl)phenoxy]-3-methyl-pentyl]-3-pyridin-4-yl-imidazol-2-one |
| 11837 | 9LX CHEMBL3780099 ZINC000219244716 |
2 | C21 H18 F N3 O2 | InChI=1S/C21H18FN3O2/c1-2 7-16-9-6-14(7-10-16)12-23 -21-20(17-4-2-3-5-18(17)2 6)24-19-11-8-15(22)13-25( 19)21/h2-11,13,23,26H,12H 2,1H3; QBNMSKFVSPKNSV-UHFFFAOYSA-N |
COc1ccc(cc1)CNc2c(nc3n2cc(cc3)F)c4ccccc4 O; COc1ccc(CNc2n3cc(F)ccc3nc2c4ccccc4O)c c1; c2(nc1n(cc(cc1)F)c2NCc3ccc(OC)cc3)c4 ccccc4O |
2-(6-fluoro-3-{[(4-methoxyphenyl)methyl]amino}imidazo[1,2-a]pyridin-2-yl)phenol |
| 11838 | 9LY | 2 | C29 H32 F2 N6 O | InChI=1S/C29H32F2N6O/c30- 22-16-24-25(17-23(22)31)3 7(28(35-24)20-12-13-26(32 -18-20)36-15-7-14-33-36)2 7(19-8-3-1-4-9-19)29(38)3 4-21-10-5-2-6-11-21/h7,12 -19,21,27H,1-6,8-11H2,(H, 34,38)/t27-/m0/s1; BAGJAPIDXZLKQM-MHZLTWQESA-N |
c1cnn(c1)c2ccc(cn2)c3nc4cc(c(cc4n3C(C5CC CCC5)C(=O)NC6CCCCC6)F)F; Fc1cc2nc(n([C@@ H](C3CCCCC3)C(=O)NC4CCCCC4)c2cc1F)c5ccc( nc5)n6cccn6; c1cnn(c1)c2ccc(cn2)c3nc4cc( c(cc4n3[C@@H](C5CCCCC5)C(=O)NC6CCCCC6)F) F; Fc1cc2nc(n([CH](C3CCCCC3)C(=O)NC4CCCC C4)c2cc1F)c5ccc(nc5)n6cccn6; c6c3c(n(c(c 1ccc(nc1)n2nccc2)n3)C(C4CCCCC4)C(=O)NC5C CCCC5)cc(c6F)F |
(2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[6-(1H-pyrazol-1-yl)pyridin-3-yl]-1H-benzimidazol-1-yl}acetamide |
| 11839 | 9LZ | 1 | C45 H51 F N8 O18 S2 | InChI=1S/C45H51FN8O18S2/c 46-36-16-14-30(22-48-36)3 9(58)51-35(24-74(70,71)72 )42(61)52-34(23-73(67,68) 69)41(60)49-21-25-8-12-28 (13-9-25)38(57)50-33(20-2 6-10-11-27-5-1-2-6-29(27) 19-26)40(59)47-18-4-3-7-3 1(43(62)63)53-45(66)54-32 (44(64)65)15-17-37(55)56/ h1-2,5-6,8-14,16,19,22,31 -35H,3-4,7,15,17-18,20-21 ,23-24H2,(H,47,59)(H,49,6 0)(H,50,57)(H,51,58)(H,52 ,61)(H,55,56)(H,62,63)(H, 64,65)(H2,53,54,66)(H,67, 68,69)(H,70,71,72)/t31-,3 2-,33-,34+,35-/m0/s1; FRBOTEDIQNCFCM-ISWDJSIVSA-N |
c1ccc2cc(ccc2c1)CC(C(=O)NCCCCC(C(=O)O)NC (=O)NC(CCC(=O)O)C(=O)O)NC(=O)c3ccc(cc3)C NC(=O)C(CS(=O)(=O)O)NC(=O)C(CS(=O)(=O)O) NC(=O)c4ccc(nc4)F; OC(=O)CC[C@H](NC(=O)N [C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)N C(=O)c3ccc(CNC(=O)[C@@H](C[S](O)(=O)=O)N C(=O)[C@H](C[S](O)(=O)=O)NC(=O)c4ccc(F)n c4)cc3)C(O)=O)C(O)=O; OC(=O)CC[CH](NC(=O )N[CH](CCCCNC(=O)[CH](Cc1ccc2ccccc2c1)NC (=O)c3ccc(CNC(=O)[CH](C[S](O)(=O)=O)NC(= O)[CH](C[S](O)(=O)=O)NC(=O)c4ccc(F)nc4)c c3)C(O)=O)C(O)=O; c1ccc2cc(ccc2c1)C[C@@H ](C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H]( CCC(=O)O)C(=O)O)NC(=O)c3ccc(cc3)CNC(=O)[ C@@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O) O)NC(=O)c4ccc(nc4)F |
(2~{S})-2-[[(2~{S})-6-[[(2~{S})-2-[[4-[[[(2~{S})-2-[[(2~{R})-2-[(6-fluoranylpyridin-3-yl)carbonylamino]-3-sulfo-propanoyl]amino]-3-sulfo-propanoyl]amino]methyl]phenyl]carbonylamino]-3-naphthalen-2-yl-propanoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid |
| 11840 | 9M0 CHEMBL4206819 |
1 | C22 H13 F N2 O4 S | InChI=1S/C22H13FN2O4S/c23 -12-2-1-3-15-17(12)20(26) 18-19(22-24-6-7-30-22)25- 13(21(18)29-15)8-11-4-5-1 4-16(9-11)28-10-27-14/h1- 7,9,25H,8,10H2; OJEBWOWPCAFLOP-UHFFFAOYSA-N |
Fc1cccc2Oc3c(Cc4ccc5OCOc5c4)[nH]c(c6sccn 6)c3C(=O)c12; c56c(C(c1c(c(nc1c2sccn2)Cc 4cc3OCOc3cc4)O5)=O)c(F)ccc6; c1cc2c(c(c1 )F)C(=O)c3c(c([nH]c3c4nccs4)Cc5ccc6c(c5) OCO6)O2 |
3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one |
| 11841 | 9M1 | 2 | C24 H24 F2 N2 O3 | InChI=1S/C24H24F2N2O3/c1- 4-31-23(30)16-12-28(22(29 )14-9-10-17(25)18(26)11-1 4)13-24(2,3)20-15-7-5-6-8 -19(15)27-21(16)20/h5-11, 16,27H,4,12-13H2,1-3H3/t1 6-/m0/s1; CTKZFOFWQDITSZ-INIZCTEOSA-N |
CCOC(=O)[C@H]1CN(CC(c2c1[nH]c3c2cccc3)(C )C)C(=O)c4ccc(c(c4)F)F; CCOC(=O)[CH]1CN( CC(C)(C)c2c1[nH]c3ccccc23)C(=O)c4ccc(F)c (F)c4; N3(CC(C(OCC)=O)c2c(c1c(cccc1)n2)C (C)(C3)C)C(c4ccc(c(F)c4)F)=O; CCOC(=O)[C @H]1CN(CC(C)(C)c2c1[nH]c3ccccc23)C(=O)c4 ccc(F)c(F)c4; CCOC(=O)C1CN(CC(c2c1[nH]c3 c2cccc3)(C)C)C(=O)c4ccc(c(c4)F)F |
ethyl (5S)-3-(3,4-difluorobenzene-1-carbonyl)-1,1-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate |
| 11842 | 9M2 | 7 | C24 H28 F N5 O | InChI=1S/C24H28FN5O/c1-15 -19(16(2)30(5)28-15)10-11 -31-24-13-18(25)7-8-20(24 )17-6-9-22-21(12-17)23(27 -26-22)14-29(3)4/h6-9,12- 13H,10-11,14H2,1-5H3,(H,2 6,27); CGEINWMYWNHNPM-UHFFFAOYSA-N |
Cc1c(c(n(n1)C)C)CCOc2cc(ccc2c3ccc4c(c3)c ([nH]n4)CN(C)C)F; CN(C)Cc1[nH]nc2ccc(cc1 2)c3ccc(F)cc3OCCc4c(C)nn(C)c4C |
1-[5-[4-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine |
| 11843 | 9M3 CHEMBL4209148 |
6 | C32 H35 N7 O3 | InChI=1S/C32H35N7O3/c1-20 -25(6-5-7-26(20)35-28(40) 21-8-12-23(13-9-21)32(2,3 )4)27-36-30(33)38-31(37-2 7)34-24-14-10-22(11-15-24 )29(41)39-16-18-42-19-17- 39/h5-15H,16-19H2,1-4H3,( H,35,40)(H3,33,34,36,37,3 8); BRQYZNVVGDQNTM-UHFFFAOYSA-N |
Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1c3nc( N)nc(Nc4ccc(cc4)C(=O)N5CCOCC5)n3; Cc1c(c ccc1NC(=O)c2ccc(cc2)C(C)(C)C)c3nc(nc(n3) Nc4ccc(cc4)C(=O)N5CCOCC5)N; c1cc(c(C)c(c 1)NC(=O)c2ccc(C(C)(C)C)cc2)c3nc(nc(n3)Nc 4ccc(cc4)C(=O)N5CCOCC5)N |
N-[3-(4-amino-6-{[4-(morpholine-4-carbonyl)phenyl]amino}-1,3,5-triazin-2-yl)-2-methylphenyl]-4-tert-butylbenzamide |
| 11844 | 9M4 | 1 | C29 H36 Cl N3 O3 | InChI=1S/C29H36ClN3O3/c1- 20(34)31-25-13-8-14-26(19 -25)33(29(36)22-15-17-23( 30)18-16-22)27(21-9-4-2-5 -10-21)28(35)32-24-11-6-3 -7-12-24/h8,13-19,21,24,2 7H,2-7,9-12H2,1H3,(H,31,3 4)(H,32,35)/t27-/m0/s1; GTILSQWOUVGGRG-MHZLTWQESA-N |
c4c(Cl)ccc(C(=O)N(C(C1CCCCC1)C(=O)NC2CCC CC2)c3cccc(c3)NC(=O)C)c4; CC(=O)Nc1cccc( c1)N([CH](C2CCCCC2)C(=O)NC3CCCCC3)C(=O)c 4ccc(Cl)cc4; CC(=O)Nc1cccc(c1)N([C@@H](C 2CCCCC2)C(=O)NC3CCCCC3)C(=O)c4ccc(cc4)Cl ; CC(=O)Nc1cccc(c1)N([C@@H](C2CCCCC2)C(= O)NC3CCCCC3)C(=O)c4ccc(Cl)cc4; CC(=O)Nc1 cccc(c1)N(C(C2CCCCC2)C(=O)NC3CCCCC3)C(=O )c4ccc(cc4)Cl |
N-[3-(acetylamino)phenyl]-4-chloro-N-[(1S)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]benzamide |
| 11845 | 9M5 | 2 | C27 H33 N5 O2 | InChI=1S/C27H33N5O2/c1-27 (2,3)20-11-13-22(14-12-20 )32(26(34)23-17-29-18-30- 23)24(19-8-7-15-28-16-19) 25(33)31-21-9-5-4-6-10-21 /h7-8,11-18,21,24H,4-6,9- 10H2,1-3H3,(H,29,30)(H,31 ,33)/t24-/m0/s1; MUNFBYOTGGMQOS-DEOSSOPVSA-N |
CC(C)(C)c1ccc(cc1)N([CH](C(=O)NC2CCCCC2) c3cccnc3)C(=O)c4c[nH]cn4; CC(C)(C)c1ccc( cc1)N(C(c2cccnc2)C(=O)NC3CCCCC3)C(=O)c4c [nH]cn4; CC(C)(C)c1ccc(cc1)N([C@H](C(=O) NC2CCCCC2)c3cccnc3)C(=O)c4c[nH]cn4; CC(C )(C)c1ccc(cc1)N([C@@H](c2cccnc2)C(=O)NC3 CCCCC3)C(=O)c4c[nH]cn4 |
~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{S})-2-(cyclohexylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-1~{H}-imidazole-4-carboxamide |
| 11846 | 9M6 | 1 | C27 H29 N O3 S | InChI=1S/C27H29NO3S/c29-1 5-16-32(30,31)22-11-8-19( 9-12-22)21-10-13-23(20-5- 1-2-6-20)24(17-21)25-18-2 6(25)27-7-3-4-14-28-27/h3 -4,7-14,17,20,25-26,29H,1 -2,5-6,15-16,18H2/t25-,26 -/m0/s1; SQNBJZZENOHHKX-UIOOFZCWSA-N |
c1ccnc(c1)C2CC2c3cc(ccc3C4CCCC4)c5ccc(cc 5)S(=O)(=O)CCO; OCC[S](=O)(=O)c1ccc(cc1) c2ccc(C3CCCC3)c(c2)[C@@H]4C[C@@H]4c5cccc n5; c1ccnc(c1)[C@H]2C[C@H]2c3cc(ccc3C4CC CC4)c5ccc(cc5)S(=O)(=O)CCO; OCC[S](=O)(= O)c1ccc(cc1)c2ccc(C3CCCC3)c(c2)[CH]4C[CH ]4c5ccccn5 |
2-[4-[4-cyclopentyl-3-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol |
| 11847 | 9M7 | 1 | C23 H28 Cl2 N2 O2 | InChI=1S/C23H28Cl2N2O2/c1 -15-21(22(26-29-15)19-13- 12-16(24)14-20(19)25)23(2 8)27(17-8-4-2-5-9-17)18-1 0-6-3-7-11-18/h12-14,17-1 8H,2-11H2,1H3; SFPRPAWSWIQRDL-UHFFFAOYSA-N |
Cc1onc(c2ccc(Cl)cc2Cl)c1C(=O)N(C3CCCCC3) C4CCCCC4; Cc1c(c(no1)c2ccc(cc2Cl)Cl)C(=O )N(C3CCCCC3)C4CCCCC4; N(C(c1c(C)onc1c2cc c(Cl)cc2Cl)=O)(C3CCCCC3)C4CCCCC4 |
N,N-dicyclohexyl-3-(2,4-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide |
| 11848 | 9M8 | 2 | C25 H30 F N5 O | InChI=1S/C25H30FN5O/c1-16 -19(17(2)30(5)27-16)12-13 -32-25-20(8-7-9-22(25)26) 18-10-11-24-21(14-18)23(1 5-29(3)4)28-31(24)6/h7-11 ,14H,12-13,15H2,1-6H3; FFXNXGVLQXOGME-UHFFFAOYSA-N |
Cc1c(c(n(n1)C)C)CCOc2c(cccc2F)c3ccc4c(c3 )c(nn4C)CN(C)C; CN(C)Cc1nn(C)c2ccc(cc12) c3cccc(F)c3OCCc4c(C)nn(C)c4C |
1-[5-[3-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine |
| 11849 | 9M9 CHEMBL3736587 ZINC000263620228 |
5 | C17 H17 N3 O | InChI=1S/C17H17N3O/c18-10 -12-2-1-3-15(8-12)21-11-1 3-4-5-14-6-7-17(19)20-16( 14)9-13/h1-9H,10-11,18H2, (H2,19,20); ADYDYORVGGQJTJ-UHFFFAOYSA-N |
c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)CN; NCc1c ccc(OCc2ccc3ccc(N)nc3c2)c1 |
7-[[3-(aminomethyl)phenoxy]methyl]quinolin-2-amine |
| 11850 | 9MA | 1 | C22 H19 F2 N3 | InChI=1S/C22H19F2N3/c1-13 -7-4-8-14(2)20(13)26-22-2 1(19-16(23)10-6-11-17(19) 24)25-18-12-5-9-15(3)27(1 8)22/h4-12,26H,1-3H3; RBMQZHVGMQCJOU-UHFFFAOYSA-N |
N(c3n1c(cccc1C)nc3c2c(F)cccc2F)c4c(C)ccc c4C; Cc1cccc(c1Nc2c(nc3n2c(ccc3)C)c4c(cc cc4F)F)C; Cc1cccc2nc(c(Nc3c(C)cccc3C)n12 )c4c(F)cccc4F |
2-(2,6-difluorophenyl)-N-(2,6-dimethylphenyl)-5-methylimidazo[1,2-a]pyridin-3-amine |
| 11851 | 9MB CHEMBL4171183 |
1 | C17 H11 F2 N O3 | InChI=1S/C17H11F2NO3/c18- 12-8-7-10(9-15(12)22)23-1 6-6-2-4-13(20-16)11-3-1-5 -14(21)17(11)19/h1-9,21-2 2H; URNXTVXZHNOBRL-UHFFFAOYSA-N |
c1cc(c(c(c1)O)F)c2cccc(n2)Oc3ccc(c(c3)O) F; Oc1cc(Oc2cccc(n2)c3cccc(O)c3F)ccc1F |
2-fluoranyl-3-[6-(4-fluoranyl-3-oxidanyl-phenoxy)pyridin-2-yl]phenol |
| 11852 | 9MC | 2 | C27 H29 N O3 S | InChI=1S/C27H29NO3S/c29-1 5-16-32(30,31)22-11-8-19( 9-12-22)21-10-13-23(20-5- 1-2-6-20)24(17-21)25-18-2 6(25)27-7-3-4-14-28-27/h3 -4,7-14,17,20,25-26,29H,1 -2,5-6,15-16,18H2/t25-,26 -/m1/s1; SQNBJZZENOHHKX-CLJLJLNGSA-N |
OCC[S](=O)(=O)c1ccc(cc1)c2ccc(C3CCCC3)c( c2)[C@H]4C[C@H]4c5ccccn5; c1ccnc(c1)C2CC 2c3cc(ccc3C4CCCC4)c5ccc(cc5)S(=O)(=O)CCO ; OCC[S](=O)(=O)c1ccc(cc1)c2ccc(C3CCCC3) c(c2)[CH]4C[CH]4c5ccccn5; c1ccnc(c1)[C@@ H]2C[C@@H]2c3cc(ccc3C4CCCC4)c5ccc(cc5)S( =O)(=O)CCO |
2-[4-[4-cyclopentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol |
| 11853 | 9MD | 2 | C26 H28 Cl2 F N3 O2 | InChI=1S/C26H28Cl2FN3O2/c 27-17-11-9-16(10-12-17)25 -31-21-15-20(29)19(28)14- 22(21)32(25)24(23-8-4-5-1 3-34-23)26(33)30-18-6-2-1 -3-7-18/h9-12,14-15,18,23 -24H,1-8,13H2,(H,30,33)/t 23-,24-/m0/s1; GSCSJUCYZMUKCP-ZEQRLZLVSA-N |
Fc1cc2nc(n([C@@H]([C@@H]3CCCCO3)C(=O)NC4 CCCCC4)c2cc1Cl)c5ccc(Cl)cc5; Fc1cc2nc(n( [CH]([CH]3CCCCO3)C(=O)NC4CCCCC4)c2cc1Cl) c5ccc(Cl)cc5; c5c2c(n(c(c1ccc(cc1)Cl)n2) C(C3CCCCO3)C(=O)NC4CCCCC4)cc(Cl)c5F; c1c c(ccc1c2nc3cc(c(cc3n2[C@@H]([C@@H]4CCCCO 4)C(=O)NC5CCCCC5)Cl)F)Cl; c1cc(ccc1c2nc3 cc(c(cc3n2C(C4CCCCO4)C(=O)NC5CCCCC5)Cl)F )Cl |
(2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluoro-1H-benzimidazol-1-yl]-N-cyclohexyl-2-[(2S)-oxan-2-yl]acetamide |
| 11854 | 9ME CHEMBL4171902 |
1 | C16 H10 F N O2 | InChI=1S/C16H10FNO2/c17-1 2-7-5-11(9-15(12)19)16(20 )14-8-6-10-3-1-2-4-13(10) 18-14/h1-9,19H; JNWWABLECBACFV-UHFFFAOYSA-N |
c1ccc2c(c1)ccc(n2)C(=O)c3ccc(c(c3)O)F; O c1cc(ccc1F)C(=O)c2ccc3ccccc3n2 |
(4-fluoranyl-3-oxidanyl-phenyl)-quinolin-2-yl-methanone |
| 11855 | 9MF CHEMBL5180351 |
28 | C20 H21 F N2 O2 | InChI=1S/C20H21FN2O2/c1-5 -10-23(13-16-6-8-17(21)9- 7-16)18-11-14(2)19(15(3)1 2-18)22-20(24)25-4/h1,6-9 ,11-12H,10,13H2,2-4H3,(H, 22,24); HXUBJZRAVCPBRH-UHFFFAOYSA-N |
Cc1cc(cc(c1NC(=O)OC)C)N(CC#C)Cc2ccc(cc2) F; COC(=O)Nc1c(C)cc(cc1C)N(CC#C)Cc2ccc(F )cc2 |
methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynyl-amino]-2,6-dimethyl-phenyl]carbamate; HN37 |
| 11856 | 9MG CHEMBL1230674 DB02489 ZINC000000039178 |
19 | C6 H7 N5 O | InChI=1S/C6H7N5O/c1-11-2- 8-3-4(11)9-6(7)10-5(3)12/ h2H,1H3,(H3,7,9,10,12); UUWJNBOCAPUTBK-UHFFFAOYSA-N |
Cn1cnc2c1nc(nc2O)N; Cn1cnc2c(O)nc(N)nc12 ; n2c1c(ncn1C)c(nc2N)O |
9-METHYLGUANINE |
| 11857 | 9MH | 1 | C18 H14 F N3 O3 | InChI=1S/C18H14FN3O3/c19- 13-5-2-11(7-16(13)23)18(2 5)14-6-3-10-1-4-12(8-15(1 0)22-14)21-17(24)9-20/h1- 8,23H,9,20H2,(H,21,24); HEOXKDDZAJDQPA-UHFFFAOYSA-N |
NCC(=O)Nc1ccc2ccc(nc2c1)C(=O)c3ccc(F)c(O )c3; c1cc(cc2c1ccc(n2)C(=O)c3ccc(c(c3)O) F)NC(=O)CN |
2-azanyl-~{N}-[2-(4-fluoranyl-3-oxidanyl-phenyl)carbonylquinolin-7-yl]ethanamide |
| 11858 | 9MI CHEMBL2251642 ZINC000000967593 |
2 | C10 H16 | InChI=1S/C10H16/c1-8(2)10 -6-4-9(3)5-7-10/h4,6,8H,5 ,7H2,1-3H3; YHQGMYUVUMAZJR-UHFFFAOYSA-N |
CC(C)C1=CC=C(C)CC1; CC1=CC=C(CC1)C(C)C | 1-methyl-4-(propan-2-yl)cyclohexa-1,3-diene |
| 11859 | 9MJ ZINC000263620780 |
1 | C7 H7 N5 O2 | InChI=1S/C7H7N5O2/c8-6-10 -5(4-2-1-3-14-4)11-12(6)7 (9)13/h1-3H,(H2,9,13)(H2, 8,10,11); NBDYCQJTOKDLCM-UHFFFAOYSA-N |
c1cc(oc1)c2nc(n(n2)C(=O)N)N; NC(=O)n1nc( nc1N)c2occc2; O=C(n1nc(nc1N)c2occc2)N |
5-amino-3-(furan-2-yl)-1H-1,2,4-triazole-1-carboxamide |
| 11860 | 9MK CHEMBL4176263 |
1 | C17 H12 F N O2 | InChI=1S/C17H12FNO2/c1-10 -2-6-14-11(8-10)4-7-15(19 -14)17(21)12-3-5-13(18)16 (20)9-12/h2-9,20H,1H3; DIBIPWTWYDLKIZ-UHFFFAOYSA-N |
Cc1ccc2nc(ccc2c1)C(=O)c3ccc(F)c(O)c3; Cc 1ccc2c(c1)ccc(n2)C(=O)c3ccc(c(c3)O)F |
(4-fluoranyl-3-oxidanyl-phenyl)-(6-methylquinolin-2-yl)methanone |
| 11861 | 9ML | 2 | C27 H31 N O3 S | InChI=1S/C27H31NO3S/c1-2- 3-4-7-21-9-10-22(20-11-13 -23(14-12-20)32(30,31)17- 16-29)18-24(21)25-19-26(2 5)27-8-5-6-15-28-27/h5-6, 8-15,18,25-26,29H,2-4,7,1 6-17,19H2,1H3/t25-,26-/m1 /s1; RINDEJMEOMKHPC-CLJLJLNGSA-N |
CCCCCc1ccc(cc1[C@H]2C[C@H]2c3ccccn3)c4cc c(cc4)[S](=O)(=O)CCO; CCCCCc1ccc(cc1C2CC 2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO; CCCCCc 1ccc(cc1[CH]2C[CH]2c3ccccn3)c4ccc(cc4)[S ](=O)(=O)CCO; CCCCCc1ccc(cc1[C@H]2C[C@H] 2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO |
2-[4-[4-pentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol |
| 11862 | 9MM | 2 | C28 H24 Cl F3 N2 O3 | InChI=1S/C28H24ClF3N2O3/c 29-19-9-6-17(7-10-19)27-3 3-23-13-20(30)21(31)14-24 (23)34(27)25(16-4-2-1-3-5 -16)15-37-26-11-8-18(28(3 5)36)12-22(26)32/h6-14,16 ,25H,1-5,15H2,(H,35,36)/t 25-/m1/s1; CPOSGAZIIDJVMJ-RUZDIDTESA-N |
n3(C(C1CCCCC1)COc2c(F)cc(C(O)=O)cc2)c5cc (F)c(cc5nc3c4ccc(cc4)Cl)F; OC(=O)c1ccc(O C[CH](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc( Cl)cc5)c(F)c1; c1cc(ccc1c2nc3cc(c(cc3n2C (COc4ccc(cc4F)C(=O)O)C5CCCCC5)F)F)Cl; OC (=O)c1ccc(OC[C@H](C2CCCCC2)n3c4cc(F)c(F) cc4nc3c5ccc(Cl)cc5)c(F)c1; c1cc(ccc1c2nc 3cc(c(cc3n2[C@H](COc4ccc(cc4F)C(=O)O)C5C CCCC5)F)F)Cl |
4-{(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylethoxy}-3-fluorobenzoic acid |
| 11863 | 9MN | 0 | C12 H23 Br N2 O3 | InChI=1S/C12H23BrN2O3/c13 -8-4-1-2-7-11(16)15-9-5-3 -6-10(14)12(17)18/h10H,1- 9,14H2,(H,15,16)(H,17,18) /t10-/m0/s1; KKHAIVMNFGJZBU-JTQLQIEISA-N |
C(CCC(=O)NCCCC[C@@H](C(=O)O)N)CCBr; C(CC C(=O)NCCCCC(C(=O)O)N)CCBr; N[C@@H](CCCCN C(=O)CCCCCBr)C(O)=O; N[CH](CCCCNC(=O)CCC CCBr)C(O)=O |
(2~{S})-2-azanyl-6-(6-bromanylhexanoylamino)hexanoic acid |
| 11864 | 9MP | 2 | C29 H35 F2 N3 O2 | InChI=1S/C29H35F2N3O2/c1- 36-27(20-13-7-3-8-14-20)2 8-33-24-17-22(30)23(31)18 -25(24)34(28)26(19-11-5-2 -6-12-19)29(35)32-21-15-9 -4-10-16-21/h3,7-8,13-14, 17-19,21,26-27H,2,4-6,9-1 2,15-16H2,1H3,(H,32,35)/t 26-,27+/m0/s1; URGAGGFDWSHABX-RRPNLBNLSA-N |
c43n(C(C(=O)NC1CCCCC1)C2CCCCC2)c(nc3cc(c (c4)F)F)C(OC)c5ccccc5; COC(c1ccccc1)c2nc 3cc(c(cc3n2C(C4CCCCC4)C(=O)NC5CCCCC5)F)F ; CO[C@H](c1ccccc1)c2nc3cc(F)c(F)cc3n2[C @@H](C4CCCCC4)C(=O)NC5CCCCC5; CO[CH](c1c cccc1)c2nc3cc(F)c(F)cc3n2[CH](C4CCCCC4)C (=O)NC5CCCCC5; CO[C@H](c1ccccc1)c2nc3cc( c(cc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5)F) F |
(2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]-1H-benzimidazol-1-yl}acetamide |
| 11865 | 9MQ CHEMBL341260 ZINC000027305405 |
1 | C30 H36 N6 O6 S | InChI=1S/C30H36N6O6S/c31- 30(32)35-14-6-9-22(19-35) 17-33-27(37)16-26(29(40)3 6(20-28(38)39)18-21-7-2-1 -3-8-21)34-43(41,42)25-13 -12-23-10-4-5-11-24(23)15 -25/h1-5,7-8,10-13,15,22, 26,34H,6,9,14,16-20H2,(H3 ,31,32)(H,33,37)(H,38,39) /t22-,26-/m0/s1; ZWJYDBRLGHLMKT-NVQXNPDNSA-N |
O=C(O)CN(C(=O)C(NS(=O)(=O)c2cc1ccccc1cc2 )CC(=O)NCC3CCCN(C(=[N@H])N)C3)Cc4ccccc4; NC(=N)N1CCC[CH](CNC(=O)C[CH](N[S](=O)(= O)c2ccc3ccccc3c2)C(=O)N(CC(O)=O)Cc4ccccc 4)C1; [H]/N=C(\N)/N1CCC[C@H](C1)CNC(=O)C [C@@H](C(=O)N(Cc2ccccc2)CC(=O)O)NS(=O)(= O)c3ccc4ccccc4c3; c1ccc(cc1)CN(CC(=O)O)C (=O)C(CC(=O)NCC2CCCN(C2)C(=N)N)NS(=O)(=O )c3ccc4ccccc4c3; NC(=N)N1CCC[C@@H](CNC(= O)C[C@H](N[S](=O)(=O)c2ccc3ccccc3c2)C(=O )N(CC(O)=O)Cc4ccccc4)C1 |
{Benzyl-[(S)-3-[((S)-1-carbamimidoyl-piperidin-3-ylmethyl)-carbamoyl]-2-(naphthalene-2-sulfonylamino)-propionyl]-amino}-acetic acid |
| 11866 | 9MR ZINC000016052335 |
7 | C12 H23 N O8 | InChI=1S/C12H23NO8/c14-3- 5-1-13-2-6(16)11(5)21-12- 10(19)9(18)8(17)7(4-15)20 -12/h5-19H,1-4H2/t5-,6-,7 -,8-,9+,10-,11-,12+/m1/s1; LEOSSOWHBSKZSO-WUYFHPBOSA-N |
C1[C@@H]([C@H]([C@@H](CN1)O)O[C@H]2[C@@H ]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO; OC[ CH]1CNC[CH](O)[CH]1O[CH]2O[CH](CO)[CH](O )[CH](O)[CH]2O; O(C1C(O)CNCC1CO)C2OC(C(O )C(O)C2O)CO; C1C(C(C(CN1)O)OC2C(C(C(C(O2 )CO)O)O)O)CO; OC[C@H]1CNC[C@@H](O)[C@@H] 1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H ]2O |
(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl beta-D-glucopyranoside; CELLOBIOSE-LIKE ISOFAGOMINE; (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl beta-D-glucoside; (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl D-glucoside; (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl glucoside |
| 11867 | 9MS | 2 | C29 H35 Cl F N3 O2 | InChI=1S/C29H35ClFN3O2/c1 -19-16-21(30)12-15-26(19) 36-18-27-33-24-14-13-22(3 1)17-25(24)34(27)28(20-8- 4-2-5-9-20)29(35)32-23-10 -6-3-7-11-23/h12-17,20,23 ,28H,2-11,18H2,1H3,(H,32, 35)/t28-/m0/s1; MAXDJYGVHNACQO-NDEPHWFRSA-N |
c43n(C(C(=O)NC1CCCCC1)C2CCCCC2)c(nc3ccc( c4)F)COc5ccc(cc5C)Cl; Cc1cc(ccc1OCc2nc3c cc(cc3n2C(C4CCCCC4)C(=O)NC5CCCCC5)F)Cl; Cc1cc(Cl)ccc1OCc2nc3ccc(F)cc3n2[CH](C4CC CCC4)C(=O)NC5CCCCC5; Cc1cc(Cl)ccc1OCc2nc 3ccc(F)cc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCC C5; Cc1cc(ccc1OCc2nc3ccc(cc3n2[C@@H](C4C CCCC4)C(=O)NC5CCCCC5)F)Cl |
(2S)-2-{2-[(4-chloro-2-methylphenoxy)methyl]-6-fluoro-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide |
| 11868 | 9MT CHEMBL2079453 ZINC000002327661 |
3 | C18 H22 N2 O S | InChI=1S/C18H22N2OS/c1-4- 5-7-15-13(2)20-17-9-8-14( 21-3)12-16(17)18(15)22-11 -6-10-19/h8-9,12H,4-7,11H 2,1-3H3; UJFIVLIFWNFOIZ-UHFFFAOYSA-N |
CCCCc1c(C)nc2ccc(OC)cc2c1SCCC#N; CCCCc1c (nc2ccc(cc2c1SCCC#N)OC)C; N#CCCSc1c2cc(O C)ccc2nc(c1CCCC)C |
3-(3-BUTYL-6-METHOXY-2-METHYL-QUINOLIN-4-YL)SULFANYLPROPANENITRILE |
| 11869 | 9MU CHEMBL1193426 ZINC000013739743 |
1 | C26 H31 N5 O3 S | InChI=1S/C26H31N5O3S/c27- 26(28)31-14-6-9-20(18-31) 17-29-25(32)24(15-19-7-2- 1-3-8-19)30-35(33,34)23-1 3-12-21-10-4-5-11-22(21)1 6-23/h1-5,7-8,10-13,16,20 ,24,30H,6,9,14-15,17-18H2 ,(H3,27,28)(H,29,32)/t20- ,24+/m0/s1; WWJJOLLOSVQTGQ-GBXCKJPGSA-N |
NC(=N)N1CCC[CH](CNC(=O)[CH](Cc2ccccc2)N[ S](=O)(=O)c3ccc4ccccc4c3)C1; O=S(=O)(c2c c1ccccc1cc2)NC(C(=O)NCC3CCCN(C(=[N@H])N) C3)Cc4ccccc4; c1ccc(cc1)CC(C(=O)NCC2CCCN (C2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4c3; [H] /N=C(\N)/N1CCC[C@H](C1)CNC(=O)[C@@H](Cc2 ccccc2)NS(=O)(=O)c3ccc4ccccc4c3; NC(=N)N 1CCC[C@@H](CNC(=O)[C@@H](Cc2ccccc2)N[S]( =O)(=O)c3ccc4ccccc4c3)C1 |
(R)-N-((S)-1-CARBAMIMIDOYL-PIPERIDIN-3-YLMETHYL)-2-(NAPHTHALENE-2-SULFONYLAMINO)-3-PHENYL-PROPIONAMIDE |
| 11870 | 9MV | 1 | C24 H21 Br N2 O5 S2 | InChI=1S/C24H21BrN2O5S2/c 25-18-7-8-20-19(14-18)24( 9-11-26(12-10-24)34(31,32 )21-2-1-13-33-21)23(30)27 (20)15-16-3-5-17(6-4-16)2 2(28)29/h1-8,13-14H,9-12, 15H2,(H,28,29); GNPZBVGDUWGWDJ-UHFFFAOYSA-N |
C13(CCN(CC1)S(c2cccs2)(=O)=O)C(N(c4c3cc( Br)cc4)Cc5ccc(cc5)C(=O)O)=O; OC(=O)c1ccc (CN2C(=O)C3(CCN(CC3)[S](=O)(=O)c4sccc4)c 5cc(Br)ccc25)cc1; c1cc(sc1)S(=O)(=O)N2CC C3(CC2)c4cc(ccc4N(C3=O)Cc5ccc(cc5)C(=O)O )Br |
4-({5-bromo-2-oxo-1'-[(thiophen-2-yl)sulfonyl]spiro[indole-3,4'-piperidin]-1(2H)-yl}methyl)benzoic acid |
| 11871 | 9MW ZINC000263620256 |
4 | C43 H58 N6 O6 | InChI=1S/C43H58N6O6/c1-9- 12-31-13-15-32(16-14-31)2 8-43(54,40(52)46-36(30(3) 4)38(50)45-24-10-2)23-11- 27-49(48-39(51)37(42(5,6) 7)47-41(53)55-8)29-33-17- 19-34(20-18-33)35-21-25-4 4-26-22-35/h9-10,13-22,25 -26,30,36-37,54H,1-2,11-1 2,23-24,27-29H2,3-8H3,(H, 45,50)(H,46,52)(H,47,53)( H,48,51)/t36-,37+,43+/m0/ s1; AZJLJLJSOQLYEA-COCJHVOVSA-N |
CC(C)[C@@H](C(=O)NCC=C)NC(=O)[C@@](CCCN( Cc1ccc(cc1)c2ccncc2)NC(=O)[C@H](C(C)(C)C )NC(=O)OC)(Cc3ccc(cc3)CC=C)O; CC(C)C(C(= O)NCC=C)NC(=O)C(CCCN(Cc1ccc(cc1)c2ccncc2 )NC(=O)C(C(C)(C)C)NC(=O)OC)(Cc3ccc(cc3)C C=C)O; COC(=O)N[CH](C(=O)NN(CCC[C](O)(Cc 1ccc(CC=C)cc1)C(=O)N[CH](C(C)C)C(=O)NCC= C)Cc2ccc(cc2)c3ccncc3)C(C)(C)C; COC(=O)N [C@H](C(=O)NN(CCC[C@@](O)(Cc1ccc(CC=C)cc 1)C(=O)N[C@@H](C(C)C)C(=O)NCC=C)Cc2ccc(c c2)c3ccncc3)C(C)(C)C; O=C(NC/C=C)C(NC(=O )C(O)(Cc1ccc(cc1)C/C=C)CCCN(NC(=O)C(NC(= O)OC)C(C)(C)C)Cc3ccc(c2ccncc2)cc3)C(C)C |
|
| 11872 | 9MX CHEMBL126238 ZINC000027307653 |
1 | C28 H38 N6 O6 S | InChI=1S/C28H38N6O6S/c1-1 8-10-12-34(24(13-18)27(37 )38)26(36)23(15-25(35)31- 16-19-5-4-11-33(17-19)28( 29)30)32-41(39,40)22-9-8- 20-6-2-3-7-21(20)14-22/h2 -3,6-9,14,18-19,23-24,32H ,4-5,10-13,15-17H2,1H3,(H 3,29,30)(H,31,35)(H,37,38 )/t18-,19+,23+,24-/m1/s1; BPPNPBQJRWCUDE-RJADORODSA-N |
CC1CCN(C(C1)C(=O)O)C(=O)C(CC(=O)NCC2CCCN (C2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4c3; C[C @@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CC(= O)NC[C@@H]2CCCN(C2)C(N)=N)N[S](=O)(=O)c3 ccc4ccccc4c3; [H]/N=C(/N)\N1CCC[C@H](C1) CNC(=O)C[C@@H](C(=O)N2CC[C@H](C[C@@H]2C( =O)O)C)NS(=O)(=O)c3ccc4ccccc4c3; O=C(N1C (C(=O)O)CC(C)CC1)C(NS(=O)(=O)c3cc2ccccc2 cc3)CC(=O)NCC4CCCN(C(=[N@H])N)C4; C[CH]1 CCN([CH](C1)C(O)=O)C(=O)[CH](CC(=O)NC[CH ]2CCCN(C2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc 4c3 |
(R)-1-[(S)-3-[((S)-1-Carbamimidoyl-piperidin-3-ylmethyl)-carbamoyl]-2-(naphthalene-2-sulfonylamino)-propionyl]-4-methyl-piperidine-2-carboxylic acid |
| 11873 | 9MY | 2 | C29 H35 F2 N3 O3 | InChI=1S/C29H35F2N3O3/c1- 37-27(19-10-6-3-7-11-19)2 8-33-24-16-22(30)23(31)17 -25(24)34(28)26(18-8-4-2- 5-9-18)29(36)32-20-12-14- 21(35)15-13-20/h3,6-7,10- 11,16-18,20-21,26-27,35H, 2,4-5,8-9,12-15H2,1H3,(H, 32,36)/t20-,21-,26-,27+/m 0/s1; JJRPVOCGGUAZIT-LKSLQULUSA-N |
COC(c1ccccc1)c2nc3cc(c(cc3n2C(C4CCCCC4)C (=O)NC5CCC(CC5)O)F)F; CO[C@H](c1ccccc1)c 2nc3cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)NC5CC C(CC5)O)F)F; CO[C@H](c1ccccc1)c2nc3cc(F) c(F)cc3n2[C@@H](C4CCCCC4)C(=O)N[C@@H]5CC [C@@H](O)CC5; n3(C(C(=O)NC1CCC(CC1)O)C2C CCCC2)c5cc(c(cc5nc3C(c4ccccc4)OC)F)F; CO [CH](c1ccccc1)c2nc3cc(F)c(F)cc3n2[CH](C4 CCCCC4)C(=O)N[CH]5CC[CH](O)CC5 |
(2S)-2-cyclohexyl-2-{5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]-1H-benzimidazol-1-yl}-N-(trans-4-hydroxycyclohexyl)acetamide |
| 11874 | 9MZ | 1 | C19 H15 F3 N4 O3 S | InChI=1S/C19H15F3N4O3S/c2 0-19(21,22)12-5-3-6-13(8- 12)24-16(28)9-15-17(29)25 -18(30-15)26-23-10-11-4-1 -2-7-14(11)27/h1-8,10,15, 27H,9H2,(H,24,28)(H,25,26 ,29)/b23-10+/t15-/m0/s1; OBVIGUGYWMTZGZ-MQEPLNOPSA-N |
c1ccc(c(c1)/C=N/NC2=NC(=O)[C@@H](S2)CC(= O)Nc3cccc(c3)C(F)(F)F)O; Oc1ccccc1C=NNC2 =NC(=O)[CH](CC(=O)Nc3cccc(c3)C(F)(F)F)S2 ; c1ccc(c(c1)C=NNC2=NC(=O)C(S2)CC(=O)Nc3 cccc(c3)C(F)(F)F)O; Oc1ccccc1/C=N/NC2=NC (=O)[C@H](CC(=O)Nc3cccc(c3)C(F)(F)F)S2; O=C1N=C(SC1CC(=O)Nc2cc(ccc2)C(F)(F)F)N/N =C/c3ccccc3O |
2-{(5S)-2-[(2E)-2-(2-hydroxybenzylidene)hydrazinyl]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide |
| 11875 | 9N0 | 1 | C26 H29 N O3 S | InChI=1S/C26H29NO3S/c1-26 (2,3)21-15-19(18-7-9-22(1 0-8-18)31(29,30)13-12-28) 14-20(16-21)23-17-24(23)2 5-6-4-5-11-27-25/h4-11,14 -16,23-24,28H,12-13,17H2, 1-3H3/t23-,24-/m0/s1; KGSAEQLILKLRSG-ZEQRLZLVSA-N |
CC(C)(C)c1cc(cc(c1)[C@@H]2C[C@@H]2c3cccc n3)c4ccc(cc4)S(=O)(=O)CCO; CC(C)(C)c1cc( cc(c1)c2ccc(cc2)[S](=O)(=O)CCO)[C@@H]3C[ C@@H]3c4ccccn4; CC(C)(C)c1cc(cc(c1)C2CC2 c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO; CC(C)(C )c1cc(cc(c1)c2ccc(cc2)[S](=O)(=O)CCO)[CH ]3C[CH]3c4ccccn4 |
2-[4-[3-~{tert}-butyl-5-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol |
| 11876 | 9N1 | 2 | C29 H37 N3 O3 | InChI=1S/C29H37N3O3/c1-34 -22-17-18-23(26(19-22)35- 2)28-31-24-15-9-10-16-25( 24)32(28)27(20-11-5-3-6-1 2-20)29(33)30-21-13-7-4-8 -14-21/h9-10,15-21,27H,3- 8,11-14H2,1-2H3,(H,30,33) /t27-/m0/s1; VLEYYMSDWNFSEN-MHZLTWQESA-N |
COc1ccc(c(c1)OC)c2nc3ccccc3n2[C@@H](C4CC CCC4)C(=O)NC5CCCCC5; n3c5c(n(C(C(=O)NC1C CCCC1)C2CCCCC2)c3c4ccc(OC)cc4OC)cccc5; C Oc1ccc(c(OC)c1)c2nc3ccccc3n2[C@@H](C4CCC CC4)C(=O)NC5CCCCC5; COc1ccc(c(c1)OC)c2nc 3ccccc3n2C(C4CCCCC4)C(=O)NC5CCCCC5; COc1 ccc(c(OC)c1)c2nc3ccccc3n2[CH](C4CCCCC4)C (=O)NC5CCCCC5 |
(2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimidazol-1-yl]acetamide |
| 11877 | 9N2 CHEMBL4168004 |
1 | C17 H9 F N2 O2 | InChI=1S/C17H9FN2O2/c18-1 3-5-3-12(8-16(13)21)17(22 )14-6-4-11-2-1-10(9-19)7- 15(11)20-14/h1-8,21H; LDOZUOMHDNDABQ-UHFFFAOYSA-N |
Oc1cc(ccc1F)C(=O)c2ccc3ccc(cc3n2)C#N; c1 cc(cc2c1ccc(n2)C(=O)c3ccc(c(c3)O)F)C#N |
2-(4-fluoranyl-3-oxidanyl-phenyl)carbonylquinoline-7-carbonitrile |
| 11878 | 9N3 | 1 | C25 H29 N O3 S | InChI=1S/C25H29NO3S/c1-25 (2,3)22-17-19(7-10-23-6-4 -5-13-26-23)16-21(18-22)2 0-8-11-24(12-9-20)30(28,2 9)15-14-27/h4-6,8-9,11-13 ,16-18,27H,7,10,14-15H2,1 -3H3; MDYWYEIFJBZYTD-UHFFFAOYSA-N |
CC(C)(C)c1cc(CCc2ccccn2)cc(c1)c3ccc(cc3) [S](=O)(=O)CCO; CC(C)(C)c1cc(cc(c1)c2ccc (cc2)S(=O)(=O)CCO)CCc3ccccn3 |
2-[4-[3-~{tert}-butyl-5-(2-pyridin-2-ylethyl)phenyl]phenyl]sulfonylethanol |
| 11879 | 9N4 | 2 | C31 H35 N3 O3 | InChI=1S/C31H35N3O3/c1-20 -11-10-12-21(2)28(20)33-3 1(35)29(22-13-6-5-7-14-22 )34-26-16-9-8-15-25(26)32 -30(34)24-18-17-23(36-3)1 9-27(24)37-4/h8-12,15-19, 22,29H,5-7,13-14H2,1-4H3, (H,33,35)/t29-/m0/s1; AZPPBUOGTWKZCA-LJAQVGFWSA-N |
COc1ccc(c(OC)c1)c2nc3ccccc3n2[CH](C4CCCC C4)C(=O)Nc5c(C)cccc5C; n3c5c(n(C(C(=O)Nc 1c(C)cccc1C)C2CCCCC2)c3c4ccc(cc4OC)OC)cc cc5; Cc1cccc(c1NC(=O)[C@H](C2CCCCC2)n3c4 ccccc4nc3c5ccc(cc5OC)OC)C; Cc1cccc(c1NC( =O)C(C2CCCCC2)n3c4ccccc4nc3c5ccc(cc5OC)O C)C; COc1ccc(c(OC)c1)c2nc3ccccc3n2[C@@H] (C4CCCCC4)C(=O)Nc5c(C)cccc5C |
(2S)-2-cyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide |
| 11880 | 9N5 | 2 | C19 H21 N3 O4 | InChI=1S/C19H21N3O4/c1-6- 13-9-14-10-15(7-8-16(14)2 0-11-13)26-18(24-4)17(23) 22-19(2,3)12-21-25-5/h1,7 -12,18H,2-5H3,(H,22,23)/b 21-12+/t18-/m1/s1; PCSOIAVOYXKQKF-AGKWGAAGSA-N |
CC(C)(/C=N/OC)NC(=O)[C@H](OC)Oc1ccc2c(c1 )cc(cn2)C#C; CO/N=C/C(C)(C)NC(=O)[C@H](O C)Oc1ccc2ncc(cc2c1)C#C; CC(C)(C=NOC)NC(= O)C(OC)Oc1ccc2c(c1)cc(cn2)C#C; CON=CC(C) (C)NC(=O)[CH](OC)Oc1ccc2ncc(cc2c1)C#C |
(2~{R})-2-(3-ethynylquinolin-6-yl)oxy-2-methoxy-~{N}-[(1~{E})-1-methoxyimino-2-methyl-propan-2-yl]ethanamide |
| 11881 | 9N7 | 2 | C31 H26 F2 N4 O3 S | InChI=1S/C31H26F2N4O3S/c3 2-23-16-25-26(17-24(23)33 )37(28(36-25)19-6-8-20(9- 7-19)30-34-14-15-41-30)27 (18-4-2-1-3-5-18)29(38)35 -22-12-10-21(11-13-22)31( 39)40/h6-18,27H,1-5H2,(H, 35,38)(H,39,40)/t27-/m0/s 1; DUGIQUVAQZHWSE-MHZLTWQESA-N |
OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n3c4cc( F)c(F)cc4nc3c5ccc(cc5)c6sccn6)cc1; n1(c4 cc(F)c(cc4nc1c2ccc(cc2)c3nccs3)F)C(C(=O) Nc5ccc(cc5)C(O)=O)C6CCCCC6; c1cc(ccc1c2n c3cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)Nc5ccc( cc5)C(=O)O)F)F)c6nccs6; c1cc(ccc1c2nc3cc (c(cc3n2C(C4CCCCC4)C(=O)Nc5ccc(cc5)C(=O) O)F)F)c6nccs6; OC(=O)c1ccc(NC(=O)[CH](C2 CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(cc5)c6sc cn6)cc1 |
4-{[(2S)-2-cyclohexyl-2-{5,6-difluoro-2-[4-(1,3-thiazol-2-yl)phenyl]-1H-benzimidazol-1-yl}acetyl]amino}benzoic acid |
| 11882 | 9N8 CHEMBL4436895 |
1 | C17 H11 Br F N3 O2 | InChI=1S/C17H11BrFN3O2/c1 8-12-4-1-5-13(19)15(12)16 (23)10-7-14(21-8-10)17(24 )22-11-3-2-6-20-9-11/h1-9 ,21H,(H,22,24); ATKCERYALDNMPL-UHFFFAOYSA-N |
Fc1cccc(Br)c1C(=O)c2c[nH]c(c2)C(=O)Nc3cc cnc3; c1cc(c(c(c1)Br)C(=O)c2cc([nH]c2)C( =O)Nc3cccnc3)F |
4-(2-bromanyl-6-fluoranyl-phenyl)carbonyl-~{N}-pyridin-3-yl-1~{H}-pyrrole-2-carboxamide |
| 11883 | 9N9 | 1 | C27 H36 O3 | InChI=1S/C27H36O3/c1-5-6- 7-10-24(28)18(2)22-13-14- 23-21(9-8-15-27(22,23)4)1 2-11-20-16-25(29)19(3)26( 30)17-20/h5-6,11-12,18,22 -23,25-26,29-30H,3,8-9,13 -17H2,1-2,4H3/b6-5+,21-12 +/t18-,22+,23-,25+,26+,27 +/m0/s1; LQJPGHNFADIMOG-QHQWRQFTSA-N |
CC=CC#CC(=O)C(C)C1CCC2C1(CCCC2=CC=C3CC(C (=C)C(C3)O)O)C; C/C=C/C#CC(=O)[C@@H](C)[ C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H ](C(=C)[C@@H](C3)O)O)C; C2(\C1CCC(C(C(=O )C#C[C@H]=CC)C)C1(CCC2)C)=C/C=C3\CC(/C(C (C3)O)=C)O; C\C=C\C#CC(=O)[C@@H](C)[C@H] 1CC[C@H]2\C(CCC[C@]12C)=C\C=C3/C[C@@H](O )C(=C)[C@H](O)C3; CC=CC#CC(=O)[CH](C)[CH ]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C) [CH](O)C3 |
(E,2S)-2-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-6-en-4-yn-3-one |
| 11884 | 9NA | 2 | C28 H34 F2 N4 O4 | InChI=1S/C28H34F2N4O4/c1- 37-24-13-12-19(28(33-24)3 8-2)26-32-22-14-20(29)21( 30)15-23(22)34(26)25(16-6 -4-3-5-7-16)27(36)31-17-8 -10-18(35)11-9-17/h12-18, 25,35H,3-11H2,1-2H3,(H,31 ,36)/t17-,18-,25-/m0/s1; JBIUFHDYJMTSIW-RPPIVITFSA-N |
COc1ccc(c(n1)OC)c2nc3cc(c(cc3n2[C@@H](C4 CCCCC4)C(=O)NC5CCC(CC5)O)F)F; COc1ccc(c( OC)n1)c2nc3cc(F)c(F)cc3n2[C@@H](C4CCCCC4 )C(=O)N[C@H]5CC[C@H](O)CC5; n3c5c(n(C(C( =O)NC1CCC(CC1)O)C2CCCCC2)c3c4ccc(nc4OC)O C)cc(c(c5)F)F; COc1ccc(c(OC)n1)c2nc3cc(F )c(F)cc3n2[CH](C4CCCCC4)C(=O)N[CH]5CC[CH ](O)CC5; COc1ccc(c(n1)OC)c2nc3cc(c(cc3n2 C(C4CCCCC4)C(=O)NC5CCC(CC5)O)F)F |
(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxypyridin-3-yl)-5,6-difluoro-1H-benzimidazol-1-yl]-N-(trans-4-hydroxycyclohexyl)acetamide |
| 11885 | 9NB CHEMBL4640494 |
1 | C10 H11 N O2 S | InChI=1S/C10H11NO2S/c1-7( 12)8-2-4-9(5-3-8)11-10(13 )6-14/h2-5,14H,6H2,1H3,(H ,11,13); WBJOQROPHCHERE-UHFFFAOYSA-N |
CC(=O)c1ccc(cc1)NC(=O)CS; CC(=O)c1ccc(NC (=O)CS)cc1 |
~{N}-(4-ethanoylphenyl)-2-sulfanyl-ethanamide |
| 11886 | 9ND | 2 | C27 H24 Cl F2 N3 O | InChI=1S/C27H24ClF2N3O/c2 8-19-13-11-18(12-14-19)26 -32-23-15-21(29)22(30)16- 24(23)33(26)25(17-7-3-1-4 -8-17)27(34)31-20-9-5-2-6 -10-20/h2,5-6,9-17,25H,1, 3-4,7-8H2,(H,31,34)/t25-/ m0/s1; ARWUUCFDBAFWCD-VWLOTQADSA-N |
c1ccc(cc1)NC(=O)[C@H](C2CCCCC2)n3c4cc(c( cc4nc3c5ccc(cc5)Cl)F)F; Fc1cc2nc(n([CH]( C3CCCCC3)C(=O)Nc4ccccc4)c2cc1F)c5ccc(Cl) cc5; n3(C(C(=O)Nc1ccccc1)C2CCCCC2)c5cc(c (F)cc5nc3c4ccc(cc4)Cl)F; c1ccc(cc1)NC(=O )C(C2CCCCC2)n3c4cc(c(cc4nc3c5ccc(cc5)Cl) F)F; Fc1cc2nc(n([C@@H](C3CCCCC3)C(=O)Nc4 ccccc4)c2cc1F)c5ccc(Cl)cc5 |
(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-phenylacetamide |
| 11887 | 9NE ZINC000002579061 |
2 | C17 H20 N2 O6 S | InChI=1S/C17H20N2O6S/c1-1 9(2)14-7-3-6-12-11(14)5-4 -8-15(12)26(24,25)18-13(1 7(22)23)9-10-16(20)21/h3- 8,13,18H,9-10H2,1-2H3,(H, 20,21)(H,22,23)/t13-/m0/s 1; OXWKCHDQOLCMPE-ZDUSSCGKSA-N |
CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CCC( =O)O)C(=O)O; CN(C)c1cccc2c1cccc2[S](=O)( =O)N[CH](CCC(O)=O)C(O)=O; O=C(O)C(NS(=O) (=O)c1cccc2c1cccc2N(C)C)CCC(=O)O; CN(C)c 1cccc2c1cccc2S(=O)(=O)NC(CCC(=O)O)C(=O)O ; CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H]( CCC(O)=O)C(O)=O |
DANSYL-L-GLUTAMATE |
| 11888 | 9NF CHEMBL1230677 ZINC000000625679 |
4 | C21 H22 N2 O4 S | InChI=1S/C21H22N2O4S/c1-2 3(2)19-12-6-11-17-16(19)1 0-7-13-20(17)28(26,27)22- 18(21(24)25)14-15-8-4-3-5 -9-15/h3-13,18,22H,14H2,1 -2H3,(H,24,25)/t18-/m0/s1; GPIOGTIFRDHWSB-SFHVURJKSA-N |
CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](Cc3c cccc3)C(=O)O; CN(C)c1cccc2c1cccc2[S](=O) (=O)N[CH](Cc3ccccc3)C(O)=O; CN(C)c1cccc2 c1cccc2S(=O)(=O)NC(Cc3ccccc3)C(=O)O; O=C (O)C(NS(=O)(=O)c1cccc2c1cccc2N(C)C)Cc3cc ccc3; CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@ @H](Cc3ccccc3)C(O)=O |
DANSYL-L-PHENYLALANINE |
| 11889 | 9NG | 1 | C24 H21 Br N6 O3 S2 | InChI=1S/C24H21BrN6O3S2/c 25-18-7-8-20-19(14-18)24( 9-11-30(12-10-24)36(33,34 )21-2-1-13-35-21)23(32)31 (20)15-16-3-5-17(6-4-16)2 2-26-28-29-27-22/h1-8,13- 14H,9-12,15H2,(H,26,27,28 ,29); PDMCUTCDLHMYSW-UHFFFAOYSA-N |
c1cc(sc1)S(=O)(=O)N2CCC3(CC2)c4cc(ccc4N( C3=O)Cc5ccc(cc5)c6[nH]nnn6)Br; Brc1ccc2N (Cc3ccc(cc3)c4[nH]nnn4)C(=O)C5(CCN(CC5)[ S](=O)(=O)c6sccc6)c2c1; O=S(=O)(N1CCC2(C C1)c1cc(Br)ccc1N(Cc1ccc(cc1)c1nnn[NH]1)C 2=O)c1cccs1 |
5-bromo-1-{[4-(1H-tetrazol-5-yl)phenyl]methyl}-1'-(thiophene-2-sulfonyl)spiro[indole-3,4'-piperidin]-2(1H)-one |
| 11890 | 9NH ZINC000058626858 |
1 | C31 H29 F4 N7 O3 | InChI=1S/C31H29F4N7O3/c1- 18-6-7-19(27(43)39-24-5-3 -4-23(26(24)32)31(33,34)3 5)16-25(18)40-28(44)22-17 -37-30(41-29(22)45-2)38-2 0-8-10-21(11-9-20)42-14-1 2-36-13-15-42/h3-11,16-17 ,36H,12-15H2,1-2H3,(H,39, 43)(H,40,44)(H,37,38,41); RZSXAGWVTKQZAS-UHFFFAOYSA-N |
Cc1ccc(cc1NC(=O)c2cnc(nc2OC)Nc3ccc(cc3)N 4CCNCC4)C(=O)Nc5cccc(c5F)C(F)(F)F; COc1n c(Nc2ccc(cc2)N3CCNCC3)ncc1C(=O)Nc4cc(ccc 4C)C(=O)Nc5cccc(c5F)C(F)(F)F; FC(F)(F)c1 cccc(c1F)NC(=O)c2cc(c(cc2)C)NC(=O)c3c(OC )nc(nc3)Nc4ccc(cc4)N5CCNCC5 |
N-[5-({[2-fluoro-3-(trifluoromethyl)phenyl]amino}carbonyl)-2-methylphenyl]-4-methoxy-2-[(4-piperazin-1-ylphenyl)amino]pyrimidine-5-carboxamide |
| 11891 | 9NI CHEMBL449693 ZINC000000967594 |
2 | C10 H16 | InChI=1S/C10H16/c1-8(2)10 -6-4-9(3)5-7-10/h4,7-8H,5 -6H2,1-3H3; YKFLAYDHMOASIY-UHFFFAOYSA-N |
CC(C)C1=CCC(=CC1)C; CC1=CCC(=CC1)C(C)C | 1-methyl-4-(propan-2-yl)cyclohexa-1,4-diene |
| 11892 | 9NJ | 2 | C29 H35 F N4 O5 | InChI=1S/C29H35FN4O5/c1-3 8-24-15-13-21(28(33-24)39 -2)26-32-22-16-19(30)10-1 4-23(22)34(26)25(17-6-4-3 -5-7-17)27(35)31-20-11-8- 18(9-12-20)29(36)37/h10,1 3-18,20,25H,3-9,11-12H2,1 -2H3,(H,31,35)(H,36,37)/t 18-,20-,25-/m0/s1; JHVYRIYZUSZRSR-KHOMTPLRSA-N |
COc1ccc(c(n1)OC)c2nc3cc(ccc3n2[C@@H](C4C CCCC4)C(=O)NC5CCC(CC5)C(=O)O)F; COc1ccc( c(n1)OC)c2nc3cc(ccc3n2C(C4CCCCC4)C(=O)NC 5CCC(CC5)C(=O)O)F; COc1ccc(c(OC)n1)c2nc3 cc(F)ccc3n2[CH](C4CCCCC4)C(=O)N[CH]5CC[C H](CC5)C(O)=O; COc1ccc(c(OC)n1)c2nc3cc(F )ccc3n2[C@@H](C4CCCCC4)C(=O)N[C@H]5CC[C@ @H](CC5)C(O)=O; n3c5c(n(C(C(=O)NC1CCC(CC 1)C(O)=O)C2CCCCC2)c3c4ccc(OC)nc4OC)ccc(c 5)F |
trans-4-({(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxypyridin-3-yl)-5-fluoro-1H-benzimidazol-1-yl]acetyl}amino)cyclohexane-1-carboxylic acid |
| 11893 | 9NK | 2 | C16 H21 N O3 S | InChI=1S/C16H21NO3S/c18-1 5(17-9-5-4-8-14(17)16(19) 20)13(11-21)10-12-6-2-1-3 -7-12/h1-3,6-7,13-14,21H, 4-5,8-11H2,(H,19,20)/t13- ,14-/m1/s1; BUVJKPXAJVVXFT-ZIAGYGMSSA-N |
c1ccc(cc1)CC(CS)C(=O)N2CCCCC2C(=O)O; c1c cc(cc1)C[C@H](CS)C(=O)N2CCCC[C@@H]2C(=O) O; OC(=O)[C@H]1CCCCN1C(=O)[C@@H](CS)Cc2c cccc2; OC(=O)[CH]1CCCCN1C(=O)[CH](CS)Cc2 ccccc2 |
(2~{R})-1-[(2~{S})-2-(phenylmethyl)-3-sulfanyl-propanoyl]piperidine-2-carboxylic acid |
| 11894 | 9NL ZINC000002386506 |
1 | C9 H8 F2 O3 | InChI=1S/C9H8F2O3/c10-9(1 1,7(12)8(13)14)6-4-2-1-3- 5-6/h1-5,7,12H,(H,13,14)/ t7-/m1/s1; JCELIJYTLDZTOR-SSDOTTSWSA-N |
O[CH](C(O)=O)C(F)(F)c1ccccc1; OC(=O)C(C( c1ccccc1)(F)F)O; O[C@H](C(O)=O)C(F)(F)c1 ccccc1; c1ccc(cc1)C([C@@H](C(=O)O)O)(F)F ; c1ccc(cc1)C(C(C(=O)O)O)(F)F |
(2R)-3,3-difluoro-2-hydroxy-3-phenylpropanoic acid |
| 11895 | 9NM | 1 | C22 H29 F N2 O2 | InChI=1S/C22H29FN2O2/c23- 18-14-11-17(12-15-18)13-1 6-21(26)25(20-9-5-2-6-10- 20)22(27)24-19-7-3-1-4-8- 19/h11-16,19-20H,1-10H2,( H,24,27)/b16-13+; GUDFNCYAKAJWRN-DTQAZKPQSA-N |
Fc1ccc(cc1)/C=C/C(=O)N(C2CCCCC2)C(=O)NC3 CCCCC3; Fc1ccc(cc1)C=CC(=O)N(C2CCCCC2)C( =O)NC3CCCCC3; c1cc(ccc1C=CC(=O)N(C2CCCCC 2)C(=O)NC3CCCCC3)F; c1cc(ccc1/C=C/C(=O)N (C2CCCCC2)C(=O)NC3CCCCC3)F; C1CCCCC1N(C( =O)NC2CCCCC2)C(=O)\C=C\c3ccc(F)cc3 |
(2E)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-(4-fluorophenyl)prop-2-enamide |
| 11896 | 9NN CHEMBL4525507 ZINC000026895238 |
3 | C6 H9 N3 | InChI=1S/C6H9N3/c7-4-5-1- 2-9-6(8)3-5/h1-3H,4,7H2,( H2,8,9); YKQKTLFFQSDTGM-UHFFFAOYSA-N |
NCc1ccnc(N)c1; c1cnc(cc1CN)N | 4-(aminomethyl)pyridin-2-amine |
| 11897 | 9NO | 1 | C9 H8 F2 O4 | InChI=1S/C9H8F2O4/c10-8(1 1,9(14,15)7(12)13)6-4-2-1 -3-5-6/h1-5,14-15H,(H,12, 13); KXZATYZRTLHUGB-UHFFFAOYSA-N |
OC(=O)C(O)(O)C(F)(F)c1ccccc1; O=C(O)C(C( c1ccccc1)(F)F)(O)O; c1ccc(cc1)C(C(C(=O)O )(O)O)(F)F |
3,3-difluoro-2,2-dihydroxy-3-phenylpropanoic acid |
| 11898 | 9NP | 4 | C28 H33 N7 O | InChI=1S/C28H33N7O/c36-28 (29-22-11-5-2-6-12-22)25( 19-9-3-1-4-10-19)35-24-14 -8-7-13-23(24)30-27(35)21 -17-15-20(16-18-21)26-31- 33-34-32-26/h7-8,13-19,22 ,25H,1-6,9-12H2,(H,29,36) (H,31,32,33,34)/t25-/m0/s 1; WMTZCRYRUZAGRY-VWLOTQADSA-N |
n4c1c(cccc1)n(C(C(=O)NC2CCCCC2)C3CCCCC3) c4c6ccc(c5nnnn5)cc6; c1ccc2c(c1)nc(n2C(C 3CCCCC3)C(=O)NC4CCCCC4)c5ccc(cc5)c6[nH]n nn6; O=C(NC1CCCCC1)[CH](C2CCCCC2)n3c4ccc cc4nc3c5ccc(cc5)c6[nH]nnn6; c1ccc2c(c1)n c(n2[C@@H](C3CCCCC3)C(=O)NC4CCCCC4)c5ccc (cc5)c6[nH]nnn6; O=C(NC1CCCCC1)[C@H](C2C CCCC2)n3c4ccccc4nc3c5ccc(cc5)c6[nH]nnn6 |
(2S)-N,2-dicyclohexyl-2-{2-[4-(1H-tetrazol-5-yl)phenyl]-1H-benzimidazol-1-yl}acetamide |
| 11899 | 9NQ CHEMBL3643413 DB16217 |
1 | C21 H25 F3 N6 O2 | InChI=1S/C21H25F3N6O2/c1- 3-18(31)30-6-4-13(10-30)2 8-19-15-11-29(7-5-17(15)2 6-12-27-19)14-8-16(21(22, 23)24)20(32-2)25-9-14/h8- 9,12-13H,3-7,10-11H2,1-2H 3,(H,26,27,28)/t13-/m0/s1; MWKYMZXCGYXLPL-ZDUSSCGKSA-N |
CCC(=O)N1CC[C@@H](C1)Nc2ncnc3CCN(Cc23)c4 cnc(OC)c(c4)C(F)(F)F; CCC(=O)N1CCC(C1)Nc 2c3c(ncn2)CCN(C3)c4cc(c(nc4)OC)C(F)(F)F; CCC(=O)N1CC[C@@H](C1)Nc2c3c(ncn2)CCN(C3 )c4cc(c(nc4)OC)C(F)(F)F; CCC(=O)N1CC[CH] (C1)Nc2ncnc3CCN(Cc23)c4cnc(OC)c(c4)C(F)( F)F |
Leniolisib |
| 11900 | 9NR ZINC000002575474 |
2 | C18 H25 N5 O4 S | InChI=1S/C18H25N5O4S/c1-2 3(2)15-9-3-7-13-12(15)6-4 -10-16(13)28(26,27)22-14( 17(24)25)8-5-11-21-18(19) 20/h3-4,6-7,9-10,14,22H,5 ,8,11H2,1-2H3,(H,24,25)(H 4,19,20,21)/t14-/m0/s1; HRBPBWKDJGGGCX-AWEZNQCLSA-N |
CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CCCN C(=N)N)C(=O)O; CN(C)c1cccc2c1cccc2[S](=O )(=O)N[CH](CCCNC(N)=N)C(O)=O; O=C(O)C(NS (=O)(=O)c1cccc2c1cccc2N(C)C)CCCNC(=[N@H] )N; CN(C)c1cccc2c1cccc2S(=O)(=O)NC(CCCNC (=N)N)C(=O)O; CN(C)c1cccc2c1cccc2[S](=O) (=O)N[C@@H](CCCNC(N)=N)C(O)=O |
DANSYL-L-ARGININE |
| 11901 | 9NS ZINC000098208620 |
4 | C29 H30 N2 O8 | InChI=1S/C29H30N2O8/c1-2- 13-31(16-19-6-3-4-8-23(19 )28(34)30-15-21-7-5-14-37 -21)17-20-9-11-24-27(26(2 0)29(35)36)38-18-22(39-24 )10-12-25(32)33/h2-9,11,1 4,22H,1,10,12-13,15-18H2, (H,30,34)(H,32,33)(H,35,3 6)/t22-/m0/s1; ZHJGBUQEXSUEEP-QFIPXVFZSA-N |
C=CCN(Cc1ccccc1C(=O)NCc2ccco2)Cc3ccc4c(c 3C(=O)O)OCC(O4)CCC(=O)O; C=CCN(Cc1ccccc1 C(=O)NCc2ccco2)Cc3ccc4c(c3C(=O)O)OC[C@@H ](O4)CCC(=O)O; O=C(NCc1occc1)c2ccccc2CN( Cc4ccc3OC(CCC(=O)O)COc3c4C(=O)O)C/C=C; O C(=O)CC[CH]1COc2c(O1)ccc(CN(CC=C)Cc3cccc c3C(=O)NCc4occc4)c2C(O)=O; OC(=O)CC[C@H] 1COc2c(O1)ccc(CN(CC=C)Cc3ccccc3C(=O)NCc4 occc4)c2C(O)=O |
(2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
| 11902 | 9NT | 1 | C14 H19 N2 O3 | InChI=1S/C14H18N2O3/c17-1 4(9-16-6-2-1-3-7-16)15-11 -4-5-12-13(8-11)19-10-18- 12/h4-5,8H,1-3,6-7,9-10H2 ,(H,15,17)/p+1; KUAQEDPYOBHGFT-UHFFFAOYSA-O |
c1cc2c(cc1NC(=O)C[NH+]3CCCCC3)OCO2; O=C( C[NH+]1CCCCC1)Nc2ccc3OCOc3c2 |
~{N}-(1,3-benzodioxol-5-yl)-2-piperidin-1-ium-1-yl-ethanamide |
| 11903 | 9NU CHEMBL4167466 ZINC000584905489 |
2 | C32 H40 N6 O5 | InChI=1S/C32H40N6O5/c1-21 (43-32(2,3)4)27(36-28(39) 23-14-12-22(13-15-23)19-3 7-17-9-16-34-37)30(41)35- 25-18-26(29(40)33-5)38(20 -25)31(42)24-10-7-6-8-11- 24/h6-17,21,25-27H,18-20H 2,1-5H3,(H,33,40)(H,35,41 )(H,36,39)/t21-,25+,26+,2 7+/m1/s1; CTUBNTAXILQBGR-FBZFJNBBSA-N |
C[C@H]([C@@H](C(=O)N[C@H]1C[C@H](N(C1)C( =O)c2ccccc2)C(=O)NC)NC(=O)c3ccc(cc3)Cn4c ccn4)OC(C)(C)C; CNC(=O)[CH]1C[CH](CN1C(= O)c2ccccc2)NC(=O)[CH](NC(=O)c3ccc(Cn4ccc n4)cc3)[CH](C)OC(C)(C)C; CC(C(C(=O)NC1CC (N(C1)C(=O)c2ccccc2)C(=O)NC)NC(=O)c3ccc( cc3)Cn4cccn4)OC(C)(C)C; CNC(=O)[C@@H]1C[ C@@H](CN1C(=O)c2ccccc2)NC(=O)[C@@H](NC(= O)c3ccc(Cn4cccn4)cc3)[C@@H](C)OC(C)(C)C |
(2S,4S)-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)phenyl]carbonylamino]butanoyl]amino]-1-(phenylcarbonyl)pyrrolidine-2-carboxamide |
| 11904 | 9NV ZINC000002545085 |
2 | C17 H22 N2 O4 S | InChI=1S/C17H22N2O4S/c1-4 -7-14(17(20)21)18-24(22,2 3)16-11-6-8-12-13(16)9-5- 10-15(12)19(2)3/h5-6,8-11 ,14,18H,4,7H2,1-3H3,(H,20 ,21)/t14-/m0/s1; XRCZZVVWVGSUGJ-AWEZNQCLSA-N |
CCC[C@H](N[S](=O)(=O)c1cccc2c(cccc12)N(C )C)C(O)=O; O=C(O)C(NS(=O)(=O)c1cccc2c1cc cc2N(C)C)CCC; CCC[C@@H](C(=O)O)NS(=O)(=O )c1cccc2c1cccc2N(C)C; CCCC(C(=O)O)NS(=O) (=O)c1cccc2c1cccc2N(C)C; CCC[CH](N[S](=O )(=O)c1cccc2c(cccc12)N(C)C)C(O)=O |
DANSYL-L-NORVALINE |
| 11905 | 9NW CHEMBL4796446 |
1 | C16 H21 Cl2 N5 O2 S | InChI=1S/C16H21Cl2N5O2S/c 17-11-6-7-13(18)16(8-11)2 6(24,25)20-10-15-14(21-23 -22-15)9-19-12-4-2-1-3-5- 12/h6-8,12,19-20H,1-5,9-1 0H2,(H,21,22,23); PCXZDLJIMDEVAZ-UHFFFAOYSA-N |
c1cc(c(cc1Cl)S(=O)(=O)NCc2c(n[nH]n2)CNC3 CCCCC3)Cl; Clc1ccc(Cl)c(c1)[S](=O)(=O)NC c2n[nH]nc2CNC3CCCCC3 |
2,5-bis(chloranyl)-~{N}-[[5-[(cyclohexylamino)methyl]-2~{H}-1,2,3-triazol-4-yl]methyl]benzenesulfonamide |
| 11906 | 9NX CHEMBL4847656 ZINC000001120563 |
1 | C17 H15 Br N4 O2 S | InChI=1S/C17H15BrN4O2S/c1 -24-15-8-12(13(18)9-14(15 )23)10-19-22-16(20-21-17( 22)25-2)11-6-4-3-5-7-11/h 3-10,23H,1-2H3/b19-10+; DARDDBZKGVEVKB-VXLYETTFSA-N |
COc1cc(c(cc1O)Br)/C=N/n2c(nnc2SC)c3ccccc 3; COc1cc(C=Nn2c(SC)nnc2c3ccccc3)c(Br)cc 1O; COc1cc(c(cc1O)Br)C=Nn2c(nnc2SC)c3ccc cc3; COc1cc(/C=N/n2c(SC)nnc2c3ccccc3)c(B r)cc1O |
5-bromanyl-2-methoxy-4-[(E)-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol |
| 11907 | 9NY | 2 | C47 H86 N7 O17 P3 S | InChI=1S/C47H86N7O17P3S/c 1-4-5-6-7-8-9-10-11-12-13 -14-15-16-17-18-19-20-21- 22-23-24-25-26-27-38(56)7 5-31-30-49-37(55)28-29-50 -45(59)42(58)47(2,3)33-68 -74(65,66)71-73(63,64)67- 32-36-41(70-72(60,61)62)4 0(57)46(69-36)54-35-53-39 -43(48)51-34-52-44(39)54/ h34-36,40-42,46,57-58H,4- 33H2,1-3H3,(H,49,55)(H,50 ,59)(H,63,64)(H,65,66)(H2 ,48,51,52)(H2,60,61,62)/t 36-,40-,41-,42+,46-/m1/s1; FHLYYFPJDVYWQH-CPIGOPAHSA-N |
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)C CNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C (C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O; C CCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CC NC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)O C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc nc3N)O)OP(=O)(O)O)O; CCCCCCCCCCCCCCCCCCC CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C) (C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H] ([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)n cnc23; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCC NC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O) O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P] (O)(O)=O)n2cnc3c(N)ncnc23 |
Hexacosanoyl-CoA; C26:0 Coenzyme A |
| 11908 | 9O0 ZINC000005018516 |
1 | C3 H3 F3 O3 | InChI=1S/C3H3F3O3/c4-3(5, 6)1(7)2(8)9/h1,7H,(H,8,9) /t1-/m1/s1; BVKGUTLIPHZYCX-PVQJCKRUSA-N |
C(C(=O)O)(C(F)(F)F)O; O[CH](C(O)=O)C(F)( F)F; [C@@H](C(=O)O)(C(F)(F)F)O; OC(=O)C( C(F)(F)F)O; O[C@H](C(O)=O)C(F)(F)F |
(2R)-3,3,3-trifluoro-2-hydroxypropanoic acid |
| 11909 | 9O1 | 1 | C25 H23 Cl N2 O2 | InChI=1S/C25H23ClN2O2/c1- 15(2)24-22(23(28-30-24)20 -10-6-7-11-21(20)26)25(29 )27-16(3)18-13-12-17-8-4- 5-9-19(17)14-18/h4-16H,1- 3H3,(H,27,29)/t16-/m1/s1; OKVWUQCQUFGLKM-MRXNPFEDSA-N |
CC(C)c1c(c(no1)c2ccccc2Cl)C(=O)NC(C)c3cc c4ccccc4c3; CC(C)c1onc(c2ccccc2Cl)c1C(=O )N[CH](C)c3ccc4ccccc4c3; C[C@H](c1ccc2cc ccc2c1)NC(=O)c3c(noc3C(C)C)c4ccccc4Cl; C C(C)c1onc(c2ccccc2Cl)c1C(=O)N[C@H](C)c3c cc4ccccc4c3; c4c(c1noc(c1C(NC(c3cc2c(ccc c2)cc3)C)=O)C(C)C)c(ccc4)Cl |
3-(2-chlorophenyl)-N-[(1R)-1-(naphthalen-2-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-4-carboxamide |
| 11910 | 9O2 | 1 | C25 H25 N5 O | InChI=1S/C25H25N5O/c1-2-2 3(31)28-20-10-6-9-18(15-2 0)24-29-22-16-19(26)11-12 -21(22)25(30-24)27-14-13- 17-7-4-3-5-8-17/h3-12,15- 16H,2,13-14,26H2,1H3,(H,2 8,31)(H,27,29,30); VKNJKOQEMPCERA-UHFFFAOYSA-N |
CCC(=O)Nc1cccc(c1)c2nc3cc(ccc3c(n2)NCCc4 ccccc4)N; CCC(=O)Nc1cccc(c1)c2nc(NCCc3cc ccc3)c4ccc(N)cc4n2 |
~{N}-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]propanamide |
| 11911 | 9O3 ZINC000033388485 |
1 | C3 H3 F3 O4 | InChI=1S/C3H3F3O4/c4-3(5, 6)2(9,10)1(7)8/h9-10H,(H, 7,8); KWLJNSLMDANMQG-UHFFFAOYSA-N |
C(C(C(O)=O)(O)O)(F)(F)F; OC(=O)C(O)(O)C( F)(F)F; C(=O)(C(C(F)(F)F)(O)O)O |
3,3,3-trifluoro-2,2-dihydroxypropanoic acid |
| 11912 | 9O4 | 0 | C9 H12 N5 O5 P | InChI=1S/C9H12N5O5P/c10-8 -7-9(12-3-11-8)14(4-13-7) 6-1-5(2-18-6)19-20(15,16) 17/h3-6H,1-2H2,(H2,10,11, 12)(H2,15,16,17)/t5-,6-/m 1/s1; SRZMSIWIQAVZRP-PHDIDXHHSA-N |
Nc1ncnc2n(cnc12)[C@H]3C[C@H](CO3)O[P](O) (O)=O; c3nc1c(ncn1C2CC(OP(O)(=O)O)CO2)c( N)n3; c1nc(c2c(n1)n(cn2)C3CC(CO3)OP(=O)( O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3C[C@H](CO 3)OP(=O)(O)O)N; Nc1ncnc2n(cnc12)[CH]3C[C H](CO3)O[P](O)(O)=O |
(3R,5R)-5-(6-amino-9H-purin-9-yl)oxolan-3-yl dihydrogen phosphate |
| 11913 | 9O5 | 1 | C26 H26 N4 O | InChI=1S/C26H26N4O/c1-18( 31)10-11-20-8-5-9-21(16-2 0)25-29-24-17-22(27)12-13 -23(24)26(30-25)28-15-14- 19-6-3-2-4-7-19/h2-9,12-1 3,16-17H,10-11,14-15,27H2 ,1H3,(H,28,29,30); KBMFFRCBXRMQHN-UHFFFAOYSA-N |
CC(=O)CCc1cccc(c1)c2nc3cc(ccc3c(n2)NCCc4 ccccc4)N; CC(=O)CCc1cccc(c1)c2nc(NCCc3cc ccc3)c4ccc(N)cc4n2 |
4-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]butan-2-one |
| 11914 | 9O6 | 2 | C9 H9 F O3 | InChI=1S/C9H9FO3/c10-7(8( 11)9(12)13)6-4-2-1-3-5-6/ h1-5,7-8,11H,(H,12,13)/t7 -,8-/m0/s1; POQABCILWJYWJF-YUMQZZPRSA-N |
c1ccc(cc1)[C@@H]([C@@H](C(=O)O)O)F; O[C@ @H]([C@@H](F)c1ccccc1)C(O)=O; c1ccc(cc1) C(C(C(=O)O)O)F; O[CH]([CH](F)c1ccccc1)C( O)=O; c1cccc(c1)C(C(O)C(=O)O)F |
(2R,3S)-3-fluoro-2-hydroxy-3-phenylpropanoic acid |
| 11915 | 9O7 | 2 | C9 H14 N5 O12 P3 | InChI=1S/C9H14N5O12P3/c10 -7-5-8(12-2-11-7)14(3-13- 5)9-6(15)4(1-23-9)24-28(1 9,20)26-29(21,22)25-27(16 ,17)18/h2-4,6,9,15H,1H2,( H,19,20)(H,21,22)(H2,10,1 1,12)(H2,16,17,18)/t4-,6+ ,9+/m0/s1; AWDFERYZHFHVNT-AFEQZKEHSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(CO3)OP(=O)(O)OP( =O)(O)OP(=O)(O)O)O)N; Nc1ncnc2n(cnc12)[C @@H]3OC[C@H](O[P](O)(=O)O[P](O)(=O)O[P]( O)(O)=O)[C@H]3O; c1nc(c2c(n1)n(cn2)[C@H] 3[C@@H]([C@H](CO3)OP(=O)(O)OP(=O)(O)OP(= O)(O)O)O)N; Nc1ncnc2n(cnc12)[CH]3OC[CH]( O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH]3 O |
[(3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-3-yl] [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate |
| 11916 | 9O8 | 2 | C12 H14 N4 O4 S | InChI=1S/C12H14N4O4S/c1-9 (17)20-8-12-11(14-16-15-1 2)7-13-21(18,19)10-5-3-2- 4-6-10/h2-6,13H,7-8H2,1H3 ,(H,14,15,16); GXBLONJHQVMAJA-UHFFFAOYSA-N |
CC(=O)OCc1n[nH]nc1CN[S](=O)(=O)c2ccccc2; CC(=O)OCc1c(n[nH]n1)CNS(=O)(=O)c2ccccc2 |
[5-(phenylsulfonylaminomethyl)-2~{H}-1,2,3-triazol-4-yl]methyl ethanoate |
| 11917 | 9O9 | 8 | C18 H22 N3 O9 P | InChI=1S/C18H22N3O9P/c1-8 -3-10-5-11-16(19-18(26)20 -17(11)25)21(12(10)4-9(8) 2)6-13(22)15(24)14(23)7-3 0-31(27,28)29/h3-5,13-15, 22-24H,6-7H2,1-2H3,(H,20, 25,26)(H2,27,28,29)/t13-, 14+,15-/m0/s1; LAWFKZVKVIYTAR-ZNMIVQPWSA-N |
C3(=O)C2=Cc1c(cc(c(C)c1)C)N(C2=NC(N3)=O) CC(C(C(O)COP(O)(O)=O)O)O; Cc1cc2C=C3C(=O )NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO [P](O)(O)=O)c2cc1C; Cc1cc2c(cc1C)N(C3=NC (=O)NC(=O)C3=C2)C[C@@H]([C@@H]([C@@H](CO P(=O)(O)O)O)O)O; Cc1cc2C=C3C(=O)NC(=O)N= C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O) c2cc1C; Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3 =C2)CC(C(C(COP(=O)(O)O)O)O)O |
1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-5-O-phosphono-D-ribitol |
| 11918 | 9OB | 1 | C17 H19 N5 O2 S | InChI=1S/C17H19N5O2S/c23- 25(24,15-9-5-2-6-10-15)19 -13-17-16(20-22-21-17)12- 18-11-14-7-3-1-4-8-14/h1- 10,18-19H,11-13H2,(H,20,2 1,22); DXZUWXOTAHFHOI-UHFFFAOYSA-N |
c1ccc(cc1)CNCc2c(nn[nH]2)CNS(=O)(=O)c3cc ccc3; O=[S](=O)(NCc1nn[nH]c1CNCc2ccccc2) c3ccccc3 |
~{N}-[[5-[[(phenylmethyl)amino]methyl]-1~{H}-1,2,3-triazol-4-yl]methyl]benzenesulfonamide |
| 11919 | 9OC | 1 | C25 H29 N4 O10 P | InChI=1S/C25H29N4O10P/c1- 13-8-16-17(9-14(13)2)29(2 0(32)10-15-6-4-3-5-7-15)2 1-23(26-25(35)27-24(21)34 )28(16)11-18(30)22(33)19( 31)12-39-40(36,37)38/h3-9 ,18-19,22,30-31,33H,10-12 H2,1-2H3,(H2,36,37,38)(H2 ,26,27,34,35)/t18-,19+,22 -/m0/s1; WXTZLGQFEGLRFY-JQVVWYNYSA-N |
Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O )=O)C3=C(N(C(=O)Cc4ccccc4)c2cc1C)C(=O)NC (=O)N3; Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C @@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)NC3= O)C(=O)Cc4ccccc4; C2(C=3N(c1cc(C)c(C)cc1 N(C=3NC(N2)=O)CC(C(C(COP(O)(O)=O)O)O)O)C (Cc4ccccc4)=O)=O; Cc1cc2c(cc1C)N(C3=C(N2 CC(C(C(COP(=O)(O)O)O)O)O)NC(=O)NC3=O)C(= O)Cc4ccccc4; Cc1cc2N(C[C@H](O)[C@H](O)[C @H](O)CO[P](O)(O)=O)C3=C(N(C(=O)Cc4ccccc 4)c2cc1C)C(=O)NC(=O)N3 |
1-deoxy-1-[7,8-dimethyl-2,4-dioxo-5-(phenylacetyl)-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol |
| 11920 | 9OD | 8 | C10 H16 O3 | InChI=1S/C10H16O3/c1-9(11 )7-5-3-2-4-6-8-10(12)13/h 6,8H,2-5,7H2,1H3,(H,12,13 )/b8-6-; INJRDZMWIAYEMM-VURMDHGXSA-N |
CC(=O)CCCCC\C=C/C(=O)O; CC(=O)CCCCCC=CC( O)=O; O=C(C)CCCCC/C=C\C(=O)O; CC(=O)CCCC C\C=C/C(O)=O; CC(=O)CCCCCC=CC(=O)O |
(2Z)-9-oxodec-2-enoic acid; 9-keto-2(E)-decenoic acid |
| 11921 | 9OE CHEMBL4282851 ZINC000016754450 |
1 | C11 H10 N2 O3 S | InChI=1S/C11H10N2O3S/c1-1 6-8-4-6(2-3-7(8)14)5-9-10 (12)13-11(15)17-9/h2-5,14 H,1H3,(H2,12,13,15)/b9-5-; QXUJSIBXSHADES-UITAMQMPSA-N |
COc1cc(ccc1O)C=C2SC(=O)N=C2N; COc1cc(ccc 1O)C=C2C(=NC(=O)S2)N; COc1cc(ccc1O)/C=C/ 2SC(=O)N=C/2N; COc1cc(ccc1O)/C=C\2/C(=NC (=O)S2)N |
(5~{Z})-4-azanyl-5-[(3-methoxy-4-oxidanyl-phenyl)methylidene]-1,3-thiazol-2-one |
| 11922 | 9OF CHEMBL4741586 |
1 | C15 H17 N3 O | InChI=1S/C15H17N3O/c1-15( 2)7-9-6-10(19-3)4-5-11(9) 13-12(15)14(16)18-8-17-13 /h4-6,8H,7H2,1-3H3,(H2,16 ,17,18); JWHJIHHTDSIYQK-UHFFFAOYSA-N |
CC1(Cc2cc(ccc2-c3c1c(ncn3)N)OC)C; c23c(c 1ccc(cc1CC2(C)C)OC)ncnc3N; COc1ccc2c(CC( C)(C)c3c(N)ncnc23)c1 |
8-methoxy-5,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4-amine |
| 11923 | 9OG CHEMBL4064297 |
8 | C20 H20 N4 | InChI=1S/C20H20N4/c1-14-1 0-20(22)24-19-11-17(6-7-1 8(14)19)13-23-9-8-15-2-4- 16(12-21)5-3-15/h2-7,10-1 1,23H,8-9,13H2,1H3,(H2,22 ,24); CNMLPDIDKJDXOA-UHFFFAOYSA-N |
Cc1cc(nc2c1ccc(c2)CNCCc3ccc(cc3)C#N)N; C (Cc1ccc(C#N)cc1)NCc2ccc3c(c2)nc(N)cc3C; Cc1cc(N)nc2cc(CNCCc3ccc(cc3)C#N)ccc12 |
4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)benzonitrile |
| 11924 | 9OH ZINC000005973325 |
1 | C18 H32 O4 | InChI=1S/C18H32O4/c1-2-3- 7-11-16-17(22-16)14-13-15 (19)10-8-5-4-6-9-12-18(20 )21/h13-17,19H,2-12H2,1H3 ,(H,20,21)/b14-13+/t15-,1 6+,17+/m0/s1; WCCLYKMJXGYGEN-WFZKJPOOSA-N |
CCCCC[CH]1O[CH]1C=C[CH](O)CCCCCCCC(O)=O; O=C(O)CCCCCCCC(O)/C=C/C1OC1CCCCC; CCCCC C1C(O1)C=CC(CCCCCCCC(=O)O)O; CCCCC[C@@H] 1[C@H](O1)\C=C\[C@H](CCCCCCCC(=O)O)O; CC CCC[C@H]1O[C@@H]1/C=C/[C@@H](O)CCCCCCCC( O)=O |
(TRANS-12,13-EPOXY)-9-HYDROXY-10(E)-OCTADECENOIC ACID |
| 11925 | 9OI ZINC000002527145 |
4 | C4 H6 N2 O | InChI=1S/C4H6N2O/c5-1-4-2 -7-3-6-4/h2-3H,1,5H2; ULZXEYFKBUPRQM-UHFFFAOYSA-N |
NCc1cocn1; c1c(nco1)CN | 1,3-oxazol-4-ylmethanamine |
| 11926 | 9OJ CHEMBL4092027 |
10 | C21 H22 N4 | InChI=1S/C21H22N4/c1-14-9 -16(3-5-18(14)12-22)7-8-2 4-13-17-4-6-19-15(2)10-21 (23)25-20(19)11-17/h3-6,9 -11,24H,7-8,13H2,1-2H3,(H 2,23,25); GMHLRRHIOCDMQV-UHFFFAOYSA-N |
Cc1cc(CCNCc2ccc3c(C)cc(N)nc3c2)ccc1C#N; N#Cc1c(C)cc(cc1)CCNCc2cc3c(cc2)c(cc(n3)N )C; Cc1cc(ccc1C#N)CCNCc2ccc3c(cc(nc3c2)N )C |
4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile |
| 11927 | 9OK | 2 | C14 H20 O8 | InChI=1S/C14H20O8/c15-6-1 1-12(19)13(20)14(7-16,22- 11)21-4-3-8-1-2-9(17)10(1 8)5-8/h1-2,5,11-13,15-20H ,3-4,6-7H2/t11-,12-,13+,1 4-/m1/s1; LKYHMBCDFKCNAO-YIYPIFLZSA-N |
OC[C@H]1O[C@@](CO)(OCCc2ccc(O)c(O)c2)[C@ @H](O)[C@@H]1O; OC[CH]1O[C](CO)(OCCc2ccc (O)c(O)c2)[CH](O)[CH]1O; c1cc(c(cc1CCO[C @]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O; c1cc(c(cc1CCOC2(C(C(C(O2)CO)O)O)CO)O)O |
2-(3,4-dihydroxyphenyl)ethyl beta-D-fructofuranoside; fructosyl-hydroxytyrosol; 2-(3,4-dihydroxyphenyl)ethyl beta-D-fructoside; 2-(3,4-dihydroxyphenyl)ethyl D-fructoside; 2-(3,4-dihydroxyphenyl)ethyl fructoside |
| 11928 | 9OL CHEMBL4755730 |
2 | C21 H26 N4 | InChI=1S/C21H26N4/c1-13(1 4-6-8-23-9-7-14)15-4-5-17 -16(10-15)11-21(2,3)18-19 (17)24-12-25-20(18)22/h4- 5,10,12,14,23H,1,6-9,11H2 ,2-3H3,(H2,22,24,25); CFHXHGOVQUZDEY-UHFFFAOYSA-N |
c14c(ccc(c1)/C(=C)C2CCNCC2)c3c(c(ncn3)N) C(C4)(C)C; CC1(C)Cc2cc(ccc2c3ncnc(N)c13) C(=C)C4CCNCC4; CC1(Cc2cc(ccc2-c3c1c(ncn3 )N)C(=C)C4CCNCC4)C |
5,5-dimethyl-8-[1-(piperidin-4-yl)ethenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine |
| 11929 | 9OM CHEMBL4092616 |
4 | C19 H22 N4 | InChI=1S/C19H22N4/c1-14-8 -10-22-13-17(14)3-2-9-21- 12-15-4-5-16-6-7-19(20)23 -18(16)11-15/h4-8,10-11,1 3,21H,2-3,9,12H2,1H3,(H2, 20,23); DURWIDBNTFVYBY-UHFFFAOYSA-N |
Cc1ccncc1CCCNCc2ccc3ccc(N)nc3c2; Nc1ccc2 c(n1)cc(cc2)CNCCCc3c(C)ccnc3; Cc1ccncc1C CCNCc2ccc3ccc(nc3c2)N |
7-({[3-(4-methylpyridin-3-yl)propyl]amino}methyl)quinolin-2-amine |
| 11930 | 9ON CHEMBL1741771 ZINC000000388193 |
29 | C6 H10 O4 | InChI=1S/C6H10O4/c1-4(6(9 )10)2-3-5(7)8/h4H,2-3H2,1 H3,(H,7,8)(H,9,10)/t4-/m0 /s1; AQYCMVICBNBXNA-BYPYZUCNSA-N |
C[CH](CCC(O)=O)C(O)=O; CC(CCC(=O)O)C(=O) O; C[C@@H](CCC(O)=O)C(O)=O; C[C@@H](CCC( =O)O)C(=O)O |
(2~{S})-2-methylpentanedioic acid |
| 11931 | 9OO | 3 | C28 H31 F N10 | InChI=1S/C28H31FN10/c1-4- 33-28(2,22-5-7-24(29)8-6- 22)23-15-30-27(31-16-23)3 8-11-9-37(10-12-38)26-25- 13-20(18-39(25)35-19-32-2 6)21-14-34-36(3)17-21/h5- 8,13-19,33H,4,9-12H2,1-3H 3/t28-/m0/s1; XXXYMYPGZVMPNH-NDEPHWFRSA-N |
CCNC(C)(c1ccc(cc1)F)c2cnc(nc2)N3CCN(CC3) c4c5cc(cn5ncn4)c6cnn(c6)C; CCN[C](C)(c1c cc(F)cc1)c2cnc(nc2)N3CCN(CC3)c4ncnn5cc(c c45)c6cnn(C)c6; CCN[C@@](C)(c1ccc(F)cc1) c2cnc(nc2)N3CCN(CC3)c4ncnn5cc(cc45)c6cnn (C)c6; CCN[C@@](C)(c1ccc(cc1)F)c2cnc(nc2 )N3CCN(CC3)c4c5cc(cn5ncn4)c6cnn(c6)C |
(1~{S})-~{N}-ethyl-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine |
| 11932 | 9OQ | 1 | C49 H55 F N8 O16 | InChI=1S/C49H55FN8O16/c50 -38-18-14-32(26-52-38)43( 66)54-34(16-20-40(61)62)4 6(69)55-33(15-19-39(59)60 )44(67)53-25-27-8-12-30(1 3-9-27)42(65)56-37(24-28- 10-11-29-5-1-2-6-31(29)23 -28)45(68)51-22-4-3-7-35( 47(70)71)57-49(74)58-36(4 8(72)73)17-21-41(63)64/h1 -2,5-6,8-14,18,23,26,33-3 7H,3-4,7,15-17,19-22,24-2 5H2,(H,51,68)(H,53,67)(H, 54,66)(H,55,69)(H,56,65)( H,59,60)(H,61,62)(H,63,64 )(H,70,71)(H,72,73)(H2,57 ,58,74)/t33-,34-,35+,36+, 37+/m1/s1; RFFFFGRYVZESLB-DWCHZDDLSA-N |
c1ccc2cc(ccc2c1)CC(C(=O)NCCCCC(C(=O)O)NC (=O)NC(CCC(=O)O)C(=O)O)NC(=O)c3ccc(cc3)C NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O) c4ccc(nc4)F; OC(=O)CC[C@H](NC(=O)N[C@@H] (CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c 3ccc(CNC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H] (CCC(O)=O)NC(=O)c4ccc(F)nc4)cc3)C(O)=O)C (O)=O; c1ccc2cc(ccc2c1)C[C@@H](C(=O)NCCC C[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C( =O)O)NC(=O)c3ccc(cc3)CNC(=O)[C@@H](CCC(= O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)c4ccc(nc 4)F; OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O) [CH](Cc1ccc2ccccc2c1)NC(=O)c3ccc(CNC(=O) [CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O) c4ccc(F)nc4)cc3)C(O)=O)C(O)=O |
(2~{S})-2-[[(2~{S})-6-[[(2~{S})-2-[[4-[[[(2~{R})-2-[[(2~{R})-2-[(6-fluoranylpyridin-3-yl)carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]methyl]phenyl]carbonylamino]-3-naphthalen-2-yl-propanoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid |
| 11933 | 9OR | 1 | C20 H25 N4 O12 P | InChI=1S/C20H25N4O12P/c1- 8-3-10-11(4-9(8)2)24(14(2 7)5-15(28)29)16-18(21-20( 32)22-19(16)31)23(10)6-12 (25)17(30)13(26)7-36-37(3 3,34)35/h3-4,12-13,17,25- 26,30H,5-7H2,1-2H3,(H,28, 29)(H2,33,34,35)(H2,21,22 ,31,32)/t12-,13+,17-/m0/s 1; RCUDPEFJZXSTHZ-AHIWAGSCSA-N |
Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C@ @H](COP(=O)(O)O)O)O)O)NC(=O)NC3=O)C(=O)C C(=O)O; Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO [P](O)(O)=O)C3=C(N(C(=O)CC(O)=O)c2cc1C)C (=O)NC(=O)N3; Cc1cc2N(C[C@H](O)[C@H](O)[ C@H](O)CO[P](O)(O)=O)C3=C(N(C(=O)CC(O)=O )c2cc1C)C(=O)NC(=O)N3; Cc1cc2c(cc1C)N(C3 =C(N2CC(C(C(COP(=O)(O)O)O)O)O)NC(=O)NC3= O)C(=O)CC(=O)O; O=P(O)(O)OCC(O)C(O)C(O)C N1C=2NC(=O)NC(=O)C=2N(c2cc(C)c(C)cc21)C( =O)CC(=O)O |
3-[7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2S,3S,4R)-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-1H-benzo[g]pteridin-5-yl]-3-oxidanylidene-propanoic acid |
| 11934 | 9OS CHEMBL4097898 |
4 | C19 H22 N4 O | InChI=1S/C19H22N4O/c1-24- 18-8-10-22-13-16(18)3-2-9 -21-12-14-4-5-15-6-7-19(2 0)23-17(15)11-14/h4-8,10- 11,13,21H,2-3,9,12H2,1H3, (H2,20,23); IQPCOMIHSUSLGC-UHFFFAOYSA-N |
COc1ccncc1CCCNCc2ccc3ccc(nc3c2)N; COc1cc ncc1CCCNCc2ccc3ccc(N)nc3c2; c13c(ccc(N)n 1)ccc(CNCCCc2cnccc2OC)c3 |
7-({[3-(4-methoxypyridin-3-yl)propyl]amino}methyl)quinolin-2-amine |
| 11935 | 9OT | 1 | C49 H55 F N8 O16 | InChI=1S/C49H55FN8O16/c50 -38-18-14-32(26-52-38)43( 66)54-34(16-20-40(61)62)4 6(69)55-33(15-19-39(59)60 )44(67)53-25-27-8-12-30(1 3-9-27)42(65)56-37(24-28- 10-11-29-5-1-2-6-31(29)23 -28)45(68)51-22-4-3-7-35( 47(70)71)57-49(74)58-36(4 8(72)73)17-21-41(63)64/h1 -2,5-6,8-14,18,23,26,33-3 7H,3-4,7,15-17,19-22,24-2 5H2,(H,51,68)(H,53,67)(H, 54,66)(H,55,69)(H,56,65)( H,59,60)(H,61,62)(H,63,64 )(H,70,71)(H,72,73)(H2,57 ,58,74)/t33-,34-,35-,36-, 37-/m0/s1; RFFFFGRYVZESLB-LTLCPEALSA-N |
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C @H](Cc1ccc2ccccc2c1)NC(=O)c3ccc(CNC(=O)[ C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O )c4ccc(F)nc4)cc3)C(O)=O)C(O)=O; c1ccc2cc (ccc2c1)CC(C(=O)NCCCCC(C(=O)O)NC(=O)NC(C CC(=O)O)C(=O)O)NC(=O)c3ccc(cc3)CNC(=O)C( CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)c4ccc(nc 4)F; c1ccc2cc(ccc2c1)C[C@@H](C(=O)NCCCC[ C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O )O)NC(=O)c3ccc(cc3)CNC(=O)[C@H](CCC(=O)O )NC(=O)[C@H](CCC(=O)O)NC(=O)c4ccc(nc4)F; OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)[CH] (Cc1ccc2ccccc2c1)NC(=O)c3ccc(CNC(=O)[CH] (CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)c4cc c(F)nc4)cc3)C(O)=O)C(O)=O |
(2~{S})-2-[[(2~{S})-6-[[(2~{S})-2-[[4-[[[(2~{S})-2-[[(2~{S})-2-[(6-fluoranylpyridin-3-yl)carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]methyl]phenyl]carbonylamino]-3-naphthalen-2-yl-propanoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid |
| 11936 | 9OU | 1 | C24 H27 N4 O10 P | InChI=1S/C24H27N4O10P/c1- 12-8-15-16(9-13(12)2)28(2 3(33)14-6-4-3-5-7-14)19-2 1(25-24(34)26-22(19)32)27 (15)10-17(29)20(31)18(30) 11-38-39(35,36)37/h3-9,17 -18,20,29-31H,10-11H2,1-2 H3,(H2,35,36,37)(H2,25,26 ,32,34)/t17-,18+,20-/m0/s 1; GNAOWUVMAJZSFE-NSHGMRRFSA-N |
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O )(O)=O)C3=C(N(C(=O)c4ccccc4)c2cc1C)C(=O) NC(=O)N3; Cc1cc2c(cc1C)N(C3=C(N2CC(C(C(C OP(=O)(O)O)O)O)O)NC(=O)NC3=O)C(=O)c4cccc c4; Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H] ([C@@H](COP(=O)(O)O)O)O)O)NC(=O)NC3=O)C( =O)c4ccccc4; C1(C3=C(NC(N1)=O)N(c2c(cc(C )c(C)c2)N3C(=O)c4ccccc4)CC(C(C(COP(=O)(O )O)O)O)O)=O; Cc1cc2N(C[CH](O)[CH](O)[CH] (O)CO[P](O)(O)=O)C3=C(N(C(=O)c4ccccc4)c2 cc1C)C(=O)NC(=O)N3 |
1-[5-(benzenecarbonyl)-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-1-deoxy-5-O-phosphono-D-ribitol |
| 11937 | 9OW | 0 | C3 H8 N2 O Se | InChI=1S/C3H8N2OSe/c4-2(1 -7)3(5)6/h2,7H,1,4H2,(H2, 5,6)/t2-/m0/s1; CLZAHPNIIBPCBI-REOHCLBHSA-N |
C([C@@H](C(=O)N)N)[SeH]; N[C@@H](C[SeH]) C(N)=O; N[CH](C[SeH])C(N)=O; NC(=O)C(N)C [SeH]; C(C(C(=O)N)N)[SeH] |
3-selanyl-L-alaninamide |
| 11938 | 9OX ZINC000002583428 |
1 | C5 H11 N O | InChI=1S/C5H11NO/c1-2-6-3 -5-7-4-1/h6H,1-5H2; ZNGWEEUXTBNKFR-UHFFFAOYSA-N |
C1CNCCOC1 | 1,4-oxazepane |
| 11939 | 9OZ | 1 | C26 H29 N3 O2 | InChI=1S/C26H29N3O2/c1-18 (22-9-5-7-20-6-3-4-8-23(2 0)22)29-16-26(17-29)13-21 (14-26)25(30)28-15-19-10- 11-27-24(12-19)31-2/h3-12 ,18,21H,13-17H2,1-2H3,(H, 28,30)/t18-/m1/s1; RZDSJGBICFMVFS-GOSISDBHSA-N |
CC(c1cccc2c1cccc2)N3CC4(C3)CC(C4)C(=O)NC c5ccnc(c5)OC; COc1cc(CNC(=O)C2CC3(C2)CN( C3)[CH](C)c4cccc5ccccc45)ccn1; C[C@H](c1 cccc2c1cccc2)N3CC4(C3)CC(C4)C(=O)NCc5ccn c(c5)OC; COc1cc(CNC(=O)C2CC3(C2)CN(C3)[C @H](C)c4cccc5ccccc45)ccn1; CC(c1cccc2ccc cc21)N1CC2(CC(C2)C(=O)NCc2ccnc(OC)c2)C1 |
N-[(2-methoxypyridin-4-yl)methyl]-2-[(1R)-1-(naphthalen-1-yl)ethyl]-2-azaspiro[3.3]heptane-6-carboxamide |
| 11940 | 9P0 CHEMBL5092602 |
1 | C30 H34 N4 O8 S | InChI=1S/C30H34N4O8S/c1-1 7(35)34-13-5-8-25(34)27(3 7)31-23-14-42-30(41)21-7- 4-6-20(18-9-11-19(12-10-1 8)29(39)40)22(21)15-43-16 -24(32-26(23)36)28(38)33( 2)3/h4,6-7,9-12,23-25H,5, 8,13-16H2,1-3H3,(H,31,37) (H,32,36)(H,39,40)/t23-,2 4-,25+/m1/s1; RNGXYARCEQWNBD-SDHSZQHLSA-N |
CC(=O)N1CCCC1C(=O)NC2COC(=O)c3cccc(c3CSC C(NC2=O)C(=O)N(C)C)c4ccc(cc4)C(=O)O; CN( C)C(=O)[C@H]1CSCc2c(cccc2c3ccc(cc3)C(O)= O)C(=O)OC[C@@H](NC(=O)[C@@H]4CCCN4C(C)=O )C(=O)N1; CC(=O)N1CCC[C@H]1C(=O)N[C@@H]2 COC(=O)c3cccc(c3CSC[C@@H](NC2=O)C(=O)N(C )C)c4ccc(cc4)C(=O)O; CN(C)C(=O)[CH]1CSCc 2c(cccc2c3ccc(cc3)C(O)=O)C(=O)OC[CH](NC( =O)[CH]4CCCN4C(C)=O)C(=O)N1 |
4-[(5S,8R)-5-(dimethylcarbamoyl)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]benzoic acid |
| 11941 | 9P1 CHEMBL4078323 |
4 | C19 H22 N4 | InChI=1S/C19H22N4/c1-23(2 )17-8-4-14(5-9-17)12-21-1 3-15-3-6-16-7-10-19(20)22 -18(16)11-15/h3-11,21H,12 -13H2,1-2H3,(H2,20,22); JEOSSXMVBYPUED-UHFFFAOYSA-N |
CN(C)c1ccc(CNCc2ccc3ccc(N)nc3c2)cc1; CN( C)c1ccc(cc1)CNCc2ccc3ccc(nc3c2)N; c3(N)c cc2ccc(CNCc1ccc(cc1)N(C)C)cc2n3 |
7-[({[4-(dimethylamino)phenyl]methyl}amino)methyl]quinolin-2-amine |
| 11942 | 9P2 CHEMBL4303272 ZINC000043202267 |
4 | C36 H35 N3 O4 | InChI=1S/C36H35N3O4/c1-2- 3-18-39-30(35(28-10-6-4-7 -11-28)37-36(39)29-12-8-5 -9-13-29)23-38(21-26-14-1 6-31-33(19-26)42-24-40-31 )22-27-15-17-32-34(20-27) 43-25-41-32/h4-17,19-20H, 2-3,18,21-25H2,1H3; ITACCRHKSPSKKL-UHFFFAOYSA-N |
CCCCn1c(c(nc1c2ccccc2)c3ccccc3)CN(Cc4ccc 5c(c4)OCO5)Cc6ccc7c(c6)OCO7; CCCCn1c(CN( Cc2ccc3OCOc3c2)Cc4ccc5OCOc5c4)c(nc1c6ccc cc6)c7ccccc7 |
1-(1,3-benzodioxol-5-yl)-~{N}-(1,3-benzodioxol-5-ylmethyl)-~{N}-[(3-butyl-2,5-diphenyl-imidazol-4-yl)methyl]methanamine |
| 11943 | 9P3 | 1 | C19 H24 N4 O11 P | InChI=1S/C19H23N4O11P/c1- 8-4-11-12(5-9(8)2)23(10(3 )24)19(34-23)16(20-18(29) 21-17(19)28)22(11)6-13(25 )15(27)14(26)7-33-35(30,3 1)32/h4-5,13-15,25-27H,6- 7H2,1-3H3,(H2-,21,28,29,3 0,31,32)/p+1/t13-,14+,15- ,19+,23+/m0/s1; CNQDYQZVEZBXRL-PIOSDFFKSA-O |
CC(=O)[N@+]12O[C@]13C(=O)NC(=O)N=C3N(C[C @H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c4cc (C)c(C)cc24; C2=4N(c1cc(C)c(C)cc1[N+]3(C 2(O3)C(=O)NC(N=4)=O)C(C)=O)CC(C(C(O)COP( O)(O)=O)O)O; CC(=O)[N+]12O[C]13C(=O)NC(= O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O )=O)c4cc(C)c(C)cc24; Cc1cc2c(cc1C)[N+]3( C4(O3)C(=O)NC(=O)N=C4N2CC(C(C(COP(=O)(O) O)O)O)O)C(=O)C; Cc1cc2c(cc1C)[N@@+]3([C@ ]4(O3)C(=O)NC(=O)N=C4N2C[C@@H]([C@@H]([C @@H](COP(=O)(O)O)O)O)O)C(=O)C |
1-[(1aR,11R)-11-acetyl-8,9-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]oxazireno[3,2-e]pteridin-11-ium-6(2H)-yl]-1-deoxy-5-O-phosphono-D-ribitol |
| 11944 | 9P4 CHEMBL4070784 |
4 | C18 H19 F N4 | InChI=1S/C18H19FN4/c19-16 -8-13(11-22-12-16)2-1-7-2 1-10-14-3-4-15-5-6-18(20) 23-17(15)9-14/h3-6,8-9,11 -12,21H,1-2,7,10H2,(H2,20 ,23); GIUCGMWNASMMOJ-UHFFFAOYSA-N |
Nc1ccc2ccc(CNCCCc3cncc(F)c3)cc2n1; Fc1cn cc(c1)CCCNCc2cc3nc(ccc3cc2)N; c1cc(cc2c1 ccc(n2)N)CNCCCc3cc(cnc3)F |
7-({[3-(5-fluoropyridin-3-yl)propyl]amino}methyl)quinolin-2-amine |
| 11945 | 9P5 | 1 | C19 H27 Cl O8 S | InChI=1S/C19H27ClO8S/c1-2 9(24,25)14-6-5-11(18(23)1 6-12(21)3-2-4-13(16)22)17 (20)19(14)28-8-7-15-26-9- 10-27-15/h5-6,12-13,15-16 ,18,21-23H,2-4,7-10H2,1H3 /t12-,13-,18-/m1/s1; HSPYNMFOCRTYFY-SNUQEOBHSA-N |
CS(=O)(=O)c1ccc(c(c1OCCC2OCCO2)Cl)C(C3C( CCCC3O)O)O; C[S](=O)(=O)c1ccc([CH](O)C2[ CH](O)CCC[CH]2O)c(Cl)c1OCCC3OCCO3; CS(=O )(=O)c1ccc(c(c1OCCC2OCCO2)Cl)[C@H](C3[C@ @H](CCC[C@H]3O)O)O; C[S](=O)(=O)c1ccc([C @@H](O)C2[C@H](O)CCC[C@H]2O)c(Cl)c1OCCC3 OCCO3 |
(1R,3R)-2-[(S)-[2-chloranyl-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonyl-phenyl]-oxidanyl-methyl]cyclohexane-1,3-diol |
| 11946 | 9P6 | 4 | C25 H32 N4 O3 S | InChI=1S/C25H32N4O3S/c1-2 5(2,3)29-23(18-5-7-20(31- 4)8-6-18)21(15-27-29)24-2 8-19(16-33-24)13-22(30)26 -14-17-9-11-32-12-10-17/h 5-8,15-17H,9-14H2,1-4H3,( H,26,30); SRKLUIJNVCRLFZ-UHFFFAOYSA-N |
CC(C)(C)n1c(c(cn1)c2nc(cs2)CC(=O)NCC3CCO CC3)c4ccc(cc4)OC; COc1ccc(cc1)c2n(ncc2c3 scc(CC(=O)NCC4CCOCC4)n3)C(C)(C)C |
2-[2-[1-~{tert}-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-~{N}-(oxan-4-ylmethyl)ethanamide |
| 11947 | 9P7 CHEMBL4068062 |
10 | C20 H20 N4 | InChI=1S/C20H20N4/c1-14-1 0-15(2-5-18(14)12-21)8-9- 23-13-16-3-4-17-6-7-20(22 )24-19(17)11-16/h2-7,10-1 1,23H,8-9,13H2,1H3,(H2,22 ,24); OFELXUWNGBXCPK-UHFFFAOYSA-N |
c31nc(ccc1ccc(CNCCc2cc(c(C#N)cc2)C)c3)N; Cc1cc(CCNCc2ccc3ccc(N)nc3c2)ccc1C#N; Cc 1cc(ccc1C#N)CCNCc2ccc3ccc(nc3c2)N |
4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile |
| 11948 | 9P8 | 1 | C27 H40 N4 O16 | InChI=1S/C27H40N4O16/c32- 6-13-16(35)19(38)20(39)26 (44-13)47-24-18(37)15(8-3 4)45-27(22(24)41)46-23-17 (36)14(7-33)43-25(21(23)4 0)31-5-12(29-30-31)10-42- 9-11-3-1-2-4-28-11/h1-5,1 3-27,32-41H,6-10H2/t13-,1 4-,15-,16-,17-,18-,19+,20 -,21-,22-,23+,24+,25-,26+ ,27+/m1/s1; GZCRLDXRIWVPBY-FLQYNTDFSA-N |
c1ccnc(c1)COCc2cn(nn2)C3C(C(C(C(O3)CO)O) OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O) O)O)O; OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C @@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO )O[C@H]([C@@H]3O)n4cc(COCc5ccccn5)nn4)[C @@H]2O)[C@H](O)[C@@H](O)[C@@H]1O; c1ccnc (c1)COCc2cn(nn2)[C@H]3[C@@H]([C@H]([C@@H ]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@ H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@ @H]([C@H](O5)CO)O)O)O)O)O; OC[CH]1O[CH]( O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O) [CH](CO)O[CH]([CH]3O)n4cc(COCc5ccccn5)nn 4)[CH]2O)[CH](O)[CH](O)[CH]1O |
(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(pyridin-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol |
| 11949 | 9P9 | 1 | C22 H28 F N4 O13 P | InChI=1S/C22H28FN4O13P/c1 -9-3-11-12(4-10(9)2)27(15 (30)5-22(36,8-23)20(33)34 )16-18(24-21(35)25-19(16) 32)26(11)6-13(28)17(31)14 (29)7-40-41(37,38)39/h3-4 ,13-14,17,28-29,31,36H,5- 8H2,1-2H3,(H,33,34)(H2,37 ,38,39)(H2,24,25,32,35)/t 13-,14+,17-,22+/m0/s1; OPWYTCBSKCFWKS-TYGMBGIGSA-N |
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O )(O)=O)C3=C(N(C(=O)C[C@@](O)(CF)C(O)=O)c 2cc1C)C(=O)NC(=O)N3; Cc1cc2c(cc1C)N(C3=C (N2CC(C(C(COP(=O)(O)O)O)O)O)NC(=O)NC3=O) C(=O)CC(CF)(C(=O)O)O; Cc1cc2N(C[CH](O)[C H](O)[CH](O)CO[P](O)(O)=O)C3=C(N(C(=O)C[ C](O)(CF)C(O)=O)c2cc1C)C(=O)NC(=O)N3; Cc 1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C@@H ](COP(=O)(O)O)O)O)O)NC(=O)NC3=O)C(=O)C[C @@](CF)(C(=O)O)O; OP(=O)(O)OCC(O)C(C(CN2 c1cc(C)c(C)cc1N(C(=O)CC(C(O)=O)(O)CF)C3= C2NC(NC3=O)=O)O)O |
1-{5-[(3S)-3-carboxy-4-fluoro-3-hydroxybutanoyl]-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-1-deoxy-5-O-phosphono-D-ribitol |
| 11950 | 9PA ZINC000095921000 |
1 | C20 H30 N2 O5 | InChI=1S/C20H30N2O5/c1-13 (2)9-14(11-22-17(23)5-3-4 -8-21)10-15-6-7-16-19(27- 12-26-16)18(15)20(24)25/h 6-7,13-14H,3-5,8-12,21H2, 1-2H3,(H,22,23)(H,24,25)/ t14-/m0/s1; PPUJEZUKUJTCNK-AWEZNQCLSA-N |
CC(C)C[C@H](CNC(=O)CCCCN)Cc1ccc2OCOc2c1C (O)=O; O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CN C(=O)CCCCN; CC(C)CC(Cc1ccc2c(c1C(=O)O)OC O2)CNC(=O)CCCCN; CC(C)C[CH](CNC(=O)CCCCN )Cc1ccc2OCOc2c1C(O)=O; CC(C)C[C@@H](Cc1c cc2c(c1C(=O)O)OCO2)CNC(=O)CCCCN |
5-[(2S)-2-{[(5-aminopentanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid |
| 11951 | 9PB | 1 | C32 H43 N3 O16 | InChI=1S/C32H43N3O16/c36- 9-18-21(39)24(42)25(43)31 (48-18)51-29-23(41)20(11- 38)49-32(27(29)45)50-28-2 2(40)19(10-37)47-30(26(28 )44)35-8-17(33-34-35)13-4 6-12-14-5-6-15-3-1-2-4-16 (15)7-14/h1-8,18-32,36-45 H,9-13H2/t18-,19-,20-,21- ,22-,23-,24+,25-,26-,27-, 28+,29+,30-,31+,32+/m1/s1; INTPLNBRTDNBOM-DGUZUYFASA-N |
c1ccc2cc(ccc2c1)COCc3cn(nn3)C4C(C(C(C(O4 )CO)O)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)C O)O)O)O)O)O; OC[CH]1O[CH](O[CH]2[CH](O)[ CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]( [CH]3O)n4cc(COCc5ccc6ccccc6c5)nn4)[CH]2O )[CH](O)[CH](O)[CH]1O; OC[C@H]1O[C@@H](O [C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[ C@H](O)[C@@H](CO)O[C@H]([C@@H]3O)n4cc(CO Cc5ccc6ccccc6c5)nn4)[C@@H]2O)[C@H](O)[C@ @H](O)[C@@H]1O; c1ccc2cc(ccc2c1)COCc3cn( nn3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5) CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6 )CO)O)O)O)O)O |
(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-(naphthalen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]-3,5-bis(oxidanyl)oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol |
| 11952 | 9PC CHEMBL511201 ZINC000040878032 |
2 | C14 H8 Cl F2 N3 O2 S | InChI=1S/C14H8ClF2N3O2S/c 15-6-3-8-14(19-4-6)23-10( 20-8)5-22-9-2-1-7(16)11(1 2(9)17)13(18)21/h1-4H,5H2 ,(H2,18,21); INYJNSBDHOVLAH-UHFFFAOYSA-N |
NC(=O)c1c(F)ccc(OCc2sc3ncc(Cl)cc3n2)c1F; Fc3ccc(OCc1nc2cc(Cl)cnc2s1)c(F)c3C(=O)N ; c1cc(c(c(c1OCc2nc3cc(cnc3s2)Cl)F)C(=O) N)F |
3-[(6-chloro[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluorobenzamide; PC190723 |
| 11953 | 9PD | 3 | C14 H31 O P | InChI=1S/C14H31OP/c1-4-5- 6-7-8-9-10-11-12-13-14-16 (2,3)15/h4-14H2,1-3H3; SIDULKZCBGMXJL-UHFFFAOYSA-N |
CCCCCCCCCCCC[P](C)(C)=O; CCCCCCCCCCCCP(= O)(C)C |
Dodecyldimethylphosphine oxide; APO-12 |
| 11954 | 9PE ZINC000058626859 |
0 | C30 H60 N O8 P | InChI=1S/C30H60NO8P/c1-3- 5-7-9-10-11-12-13-14-15-1 6-17-18-19-21-23-30(33)39 -28(27-38-40(34,35)37-25- 24-31)26-36-29(32)22-20-8 -6-4-2/h28H,3-27,31H2,1-2 H3,(H,34,35)/t28-/m1/s1; RWBMCOYSJCETON-MUUNZHRXSA-N |
O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)( OCCN)O)CCCCCC; CCCCCCCCCCCCCCCCCC(=O)O[C H](COC(=O)CCCCCC)CO[P](O)(=O)OCCN; CCCCC CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)CO [P@@](=O)(O)OCCN; CCCCCCCCCCCCCCCCCC(=O) OC(COC(=O)CCCCCC)COP(=O)(O)OCCN; CCCCCCC CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)CO[P @](O)(=O)OCCN |
(1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(heptanoyloxy)methyl]ethyl octadecanoate; 3-SN-PHOSPHATIDYLETHANOLAMINE |
| 11955 | 9PF | 1 | C19 H26 F N4 O10 P | InChI=1S/C19H26FN4O10P/c1 -8-3-10-11(4-9(8)2)24(14( 27)5-20)15-17(21-19(30)22 -18(15)29)23(10)6-12(25)1 6(28)13(26)7-34-35(31,32) 33/h3-4,12-14,16,25-28H,5 -7H2,1-2H3,(H2,31,32,33)( H2,21,22,29,30)/t12-,13+, 14-,16-/m0/s1; OZHHWIFDZLGTFX-FQLMCAECSA-N |
Cc1cc2c(cc1C)N(C3=C(N2CC(C(C(COP(=O)(O)O )O)O)O)NC(=O)NC3=O)C(CF)O; Cc1cc2c(cc1C) N(C(O)CF)C3=C(N2CC(C(O)C(COP(O)(O)=O)O)O )NC(NC3=O)=O; Cc1cc2N(C[CH](O)[CH](O)[CH ](O)CO[P](O)(O)=O)C3=C(N([CH](O)CF)c2cc1 C)C(=O)NC(=O)N3; Cc1cc2c(cc1C)N(C3=C(N2C [C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)N C(=O)NC3=O)[C@H](CF)O; Cc1cc2N(C[C@H](O) [C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N([C@ @H](O)CF)c2cc1C)C(=O)NC(=O)N3 |
1-deoxy-1-{5-[(1S)-2-fluoro-1-hydroxyethyl]-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-5-O-phosphono-D-ribitol |
| 11956 | 9PG CHEMBL471489 ZINC000004282287 |
7 | C12 H15 N O8 | InChI=1S/C12H15NO8/c14-5- 8-9(15)10(16)11(17)12(21- 8)20-7-3-1-6(2-4-7)13(18) 19/h1-4,8-12,14-17H,5H2/t 8-,9+,10+,11-,12+/m1/s1; IFBHRQDFSNCLOZ-IIRVCBMXSA-N |
C(C1OC(C(C(C1O)O)O)Oc2ccc([N+]([O-])=O)c c2)O; c1cc(ccc1[N+](=O)[O-])O[C@@H]2[C@@ H]([C@H]([C@H]([C@H](O2)CO)O)O)O; c1cc(c cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O; OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH ](O)[CH](O)[CH]1O; OC[C@H]1O[C@H](Oc2ccc (cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H] 1O |
4-nitrophenyl alpha-D-galactopyranoside; 4-nitrophenyl alpha-D-galactoside; 4-nitrophenyl D-galactoside; 4-nitrophenyl galactoside |
| 11957 | 9PH | 1 | C28 H41 N3 O16 | InChI=1S/C28H41N3O16/c32- 7-14-17(35)20(38)21(39)27 (44-14)47-25-19(37)16(9-3 4)45-28(23(25)41)46-24-18 (36)15(8-33)43-26(22(24)4 0)31-6-13(29-30-31)11-42- 10-12-4-2-1-3-5-12/h1-6,1 4-28,32-41H,7-11H2/t14-,1 5-,16-,17-,18-,19-,20+,21 -,22-,23-,24+,25+,26-,27+ ,28+/m1/s1; CUNJJKLJJLQYMH-ZJLPYKFYSA-N |
OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH]( O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(C OCc5ccccc5)nn4)[CH]2O)[CH](O)[CH](O)[CH] 1O; OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H ](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[ C@H]([C@@H]3O)n4cc(COCc5ccccc5)nn4)[C@@H ]2O)[C@H](O)[C@@H](O)[C@@H]1O; c1ccc(cc1 )COCc2cn(nn2)C3C(C(C(C(O3)CO)O)OC4C(C(C( C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O)O; c1 ccc(cc1)COCc2cn(nn2)[C@H]3[C@@H]([C@H]([ C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]( [C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H] ([C@@H]([C@H](O5)CO)O)O)O)O)O |
(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(phenylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol |
| 11958 | 9PI | 5 | H11 O28 P9 | InChI=1S/H11O28P9/c1-29(2 ,3)21-31(7,8)23-33(11,12) 25-35(15,16)27-37(19,20)2 8-36(17,18)26-34(13,14)24 -32(9,10)22-30(4,5)6/h(H, 7,8)(H,9,10)(H,11,12)(H,1 3,14)(H,15,16)(H,17,18)(H ,19,20)(H2,1,2,3)(H2,4,5, 6); CGJFWWJXTCZYEB-UHFFFAOYSA-N |
OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(= O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O )O; O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P ](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O )O[P](O)(=O)O[P](O)(O)=O |
bis[oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxy-phosphoryl] hydrogen phosphate |
| 11959 | 9PJ | 1 | C22 H15 F7 N4 O3 | InChI=1S/C22H15F7N4O3/c1- 9-12(6-30)3-11(18(24)25)5 -15(9)36-16-17(22(28,29)2 1(26)27)31-8-33(20(16)35) 7-13-4-14(23)19(34)32-10( 13)2/h3-5,8,13,18,21H,7H2 ,1-2H3/t13-/m0/s1; YVSVCEXZEPOJHL-ZDUSSCGKSA-N |
CC1=NC(=O)C(=C[C@H]1CN2C=NC(=C(Oc3cc(cc( C#N)c3C)C(F)F)C2=O)C(F)(F)C(F)F)F; FC(F) C(F)(F)C=1N=CN(CC2C=C(F)C(=O)N=C2C)C(=O) C=1Oc1cc(cc(C#N)c1C)C(F)F; Cc1c(cc(cc1OC 2=C(N=CN(C2=O)CC3C=C(C(=O)N=C3C)F)C(C(F) F)(F)F)C(F)F)C#N; CC1=NC(=O)C(=C[CH]1CN2 C=NC(=C(Oc3cc(cc(C#N)c3C)C(F)F)C2=O)C(F) (F)C(F)F)F |
5-(difluoromethyl)-3-{[1-{[(3S)-5-fluoro-2-methyl-6-oxo-3,6-dihydropyridin-3-yl]methyl}-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl]oxy}-2-methylbenzonitrile |
| 11960 | 9PK | 1 | C26 H39 N3 O16 S | InChI=1S/C26H39N3O16S/c30 -5-12-15(33)18(36)19(37)2 5(42-12)45-23-17(35)14(7- 32)43-26(21(23)39)44-22-1 6(34)13(6-31)41-24(20(22) 38)29-4-10(27-28-29)8-40- 9-11-2-1-3-46-11/h1-4,12- 26,30-39H,5-9H2/t12-,13-, 14-,15-,16-,17-,18+,19-,2 0-,21-,22+,23+,24-,25+,26 +/m1/s1; PCTXRGORDHBRNF-KACUVCQDSA-N |
OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH]( O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(C OCc5sccc5)nn4)[CH]2O)[CH](O)[CH](O)[CH]1 O; c1cc(sc1)COCc2cn(nn2)[C@H]3[C@@H]([C@ H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C @H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([ C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O; OC[C@ H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@ @H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H]([C@@ H]3O)n4cc(COCc5sccc5)nn4)[C@@H]2O)[C@H]( O)[C@@H](O)[C@@H]1O; c1cc(sc1)COCc2cn(nn 2)C3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O C5C(C(C(C(O5)CO)O)O)O)O)O |
(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(thiophen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol |
| 11961 | 9PL CHEMBL550 DB01085 ZINC000000075008 |
18 | C11 H16 N2 O2 | InChI=1S/C11H16N2O2/c1-3- 10-8(6-15-11(10)14)4-9-5- 12-7-13(9)2/h5,7-8,10H,3- 4,6H2,1-2H3/t8-,10-/m0/s1; QCHFTSOMWOSFHM-WPRPVWTQSA-N |
CC[CH]1[CH](COC1=O)Cc2cncn2C; CC[C@H]1[C @H](COC1=O)Cc2cncn2C; CCC1C(COC1=O)Cc2cn cn2C; O=C2OCC(Cc1n(cnc1)C)C2CC |
(3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one; PILOCARPINE |
| 11962 | 9PM CHEMBL4089246 |
4 | C19 H17 Cl N4 | InChI=1S/C19H17ClN4/c20-1 7-9-13(1-4-16(17)11-21)7- 8-23-12-14-2-3-15-5-6-19( 22)24-18(15)10-14/h1-6,9- 10,23H,7-8,12H2,(H2,22,24 ); KZMLSFIKJMMRRD-UHFFFAOYSA-N |
N#Cc1ccc(cc1Cl)CCNCc2cc3c(cc2)ccc(N)n3; c1cc(cc2c1ccc(n2)N)CNCCc3ccc(c(c3)Cl)C#N ; Nc1ccc2ccc(CNCCc3ccc(C#N)c(Cl)c3)cc2n1 |
4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-chlorobenzonitrile |
| 11963 | 9PN | 1 | C28 H43 N4 O15 | InChI=1S/C28H43N4O15/c33- 10-14-17(36)20(39)21(40)2 7(44-14)47-25-19(38)16(12 -35)45-28(23(25)42)46-24- 18(37)15(11-34)43-26(22(2 4)41)32-9-13(29-30-32)5-4 -8-31-6-2-1-3-7-31/h1-3,6 -7,9,14-28,33-42H,4-5,8,1 0-12H2/q+1/t14-,15-,16-,1 7-,18-,19-,20+,21-,22-,23 -,24+,25+,26-,27+,28+/m1/ s1; KBNJHYMTJQZFJJ-ZJLPYKFYSA-N |
c1cc[n+](cc1)CCCc2cn(nn2)C3C(C(C(C(O3)CO )O)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O )O)O)O)O; OC[C@H]1O[C@@H](O[C@H]2[C@H](O )[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H] (CO)O[C@H]([C@@H]3O)n4cc(CCC[n+]5ccccc5) nn4)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O; OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH]( O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(C CC[n+]5ccccc5)nn4)[CH]2O)[CH](O)[CH](O)[ CH]1O; c1cc[n+](cc1)CCCc2cn(nn2)[C@H]3[C @@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[ C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5 [C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O) O |
(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-pyridin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol |
| 11964 | 9PO CHEMBL3278446 ZINC000000967324 |
3 | C5 H5 N O | InChI=1S/C5H5NO/c7-6-4-2- 1-3-5-6/h1-5H; ILVXOBCQQYKLDS-UHFFFAOYSA-N |
[O-][n+]1ccccc1; c1cc[n+](cc1)[O-] | PYRIDINE-N-OXIDE |
| 11965 | 9PP DB02222 |
12 | C9 H13 N6 O4 P | InChI=1S/C9H15N6O4P/c1-5( 19-4-20(16,17)18)2-15-3-1 2-6-7(10)13-9(11)14-8(6)1 5/h3,5H,2,4H2,1H3,(H2,16, 17,18)(H4,10,11,13,14)/p- 2/t5-/m0/s1; LWEKFDHXJHJYGB-YFKPBYRVSA-L |
C[C@@H](Cn1cnc2c1nc(nc2N)N)OCP(=O)([O-]) [O-]; [O-]P([O-])(=O)COC(C)Cn1c2nc(nc(c2 nc1)N)N; CC(Cn1cnc2c1nc(nc2N)N)OCP(=O)([ O-])[O-]; C[CH](Cn1cnc2c(N)nc(N)nc12)OC[ P]([O-])([O-])=O; C[C@@H](Cn1cnc2c(N)nc( N)nc12)OC[P]([O-])([O-])=O |
2,6-DIAMINO-(S)-9-[2-(PHOSPHONOMETHOXY)PROPYL]PURINE |
| 11966 | 9PQ CHEMBL2035655 ZINC000084724429 |
1 | C24 H26 N2 O3 | InChI=1S/C24H26N2O3/c27-1 7-21-10-5-18-3-1-2-4-22(1 8)23(21)19-6-8-20(9-7-19) 24(28)25-11-12-26-13-15-2 9-16-14-26/h1-10,27H,11-1 7H2,(H,25,28); QFHPEAOPPKNNMS-UHFFFAOYSA-N |
c1ccc2c(c1)ccc(c2c3ccc(cc3)C(=O)NCCN4CCO CC4)CO; O=C(NCCN1CCOCC1)c4ccc(c3c2ccccc2 ccc3CO)cc4; OCc1ccc2ccccc2c1c3ccc(cc3)C( =O)NCCN4CCOCC4 |
4-[2-(hydroxymethyl)naphthalen-1-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide |
| 11967 | 9PR CHEMBL1230685 ZINC000019413552 |
0 | C6 H12 N2 O | InChI=1S/C6H12N2O/c1-7-6( 9)5-3-2-4-8-5/h5,8H,2-4H2 ,1H3,(H,7,9)/t5-/m0/s1; URHXQSTYLJNJMT-YFKPBYRVSA-N |
O=C(NC)C1NCCC1; CNC(=O)C1CCCN1; CNC(=O)[ CH]1CCCN1; CNC(=O)[C@@H]1CCCN1 |
N-methyl-L-prolinamide |
| 11968 | 9PS CHEMBL474527 ZINC000033962676 |
2 | C18 H14 O2 | InChI=1S/C18H14O2/c19-17- 10-8-14(12-18(17)20)6-5-1 3-7-9-15-3-1-2-4-16(15)11 -13/h1-12,19-20H/b6-5+; VBDICJKWECPUIF-AATRIKPKSA-N |
c1ccc2cc(ccc2c1)C=Cc3ccc(c(c3)O)O; Oc1cc c(C=Cc2ccc3ccccc3c2)cc1O; c1ccc2cc(ccc2c 1)/C=C/c3ccc(c(c3)O)O; Oc1ccc(\C=C\c2ccc 3ccccc3c2)cc1O |
4-[(~{E})-2-naphthalen-2-ylethenyl]benzene-1,2-diol |
| 11969 | 9PT | 1 | C32 H45 N4 O15 | InChI=1S/C32H45N4O15/c37- 12-18-21(40)24(43)25(44)3 1(48-18)51-29-23(42)20(14 -39)49-32(27(29)46)50-28- 22(41)19(13-38)47-30(26(2 8)45)36-11-16(33-34-36)7- 4-10-35-9-3-6-15-5-1-2-8- 17(15)35/h1-3,5-6,8-9,11, 18-32,37-46H,4,7,10,12-14 H2/q+1/t18-,19-,20-,21-,2 2-,23-,24+,25-,26-,27-,28 +,29+,30-,31+,32+/m1/s1; ZDLMHTZQWQBSDO-DGUZUYFASA-N |
OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH]( O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(C CC[n+]5cccc6ccccc56)nn4)[CH]2O)[CH](O)[C H](O)[CH]1O; c1ccc2c(c1)ccc[n+]2CCCc3cn( nn3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5) CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6 )CO)O)O)O)O)O; OC[C@H]1O[C@@H](O[C@H]2[C @H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[ C@@H](CO)O[C@H]([C@@H]3O)n4cc(CCC[n+]5cc cc6ccccc56)nn4)[C@@H]2O)[C@H](O)[C@@H](O )[C@@H]1O; c1ccc2c(c1)ccc[n+]2CCCc3cn(nn 3)C4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O C6C(C(C(C(O6)CO)O)O)O)O)O |
(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-quinolin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol |
| 11970 | 9PV | 1 | C11 H15 N2 O7 P S | InChI=1S/C11H15N2O7PS/c1- 6-10(14)8(3-13-9(5-22)11( 15)16)7(2-12-6)4-20-21(17 ,18)19/h2-3,9,14,22H,4-5H 2,1H3,(H,15,16)(H2,17,18, 19)/b13-3+/t9-/m1/s1; NUTWYOJHALJXFM-RZTFRGLUSA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CS)C(=O)O) O; Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H](C S)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(C=N[C @H](CS)C(O)=O)c1O; Cc1ncc(CO[P](O)(O)=O) c(C=N[CH](CS)C(O)=O)c1O |
(2~{S})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-sulfanyl-propanoic acid |
| 11971 | 9PW | 1 | C28 H41 N4 O18 | InChI=1S/C28H41N4O18/c33- 6-14-17(36)20(39)21(40)27 (47-14)50-25-19(38)16(8-3 5)48-28(23(25)42)49-24-18 (37)15(7-34)46-26(22(24)4 1)31-5-12(29-30-31)10-45- 9-11-1-3-13(4-2-11)32(43) 44/h1-5,14-28,33-42H,6-10 H2,(H,43,44)/q+1/t14-,15- ,16-,17-,18-,19-,20+,21-, 22-,23-,24+,25+,26-,27+,2 8+/m1/s1; ZVBWPZDXYFMQRY-ZJLPYKFYSA-N |
OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH]( O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(C OCc5ccc(cc5)[N+](O)=O)nn4)[CH]2O)[CH](O) [CH](O)[CH]1O; c1cc(ccc1COCc2cn(nn2)C3C( C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)OC5C(C( C(C(O5)CO)O)O)O)O)O)[N+](=O)O; c1cc(ccc1 COCc2cn(nn2)[C@H]3[C@@H]([C@H]([C@@H]([C @H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([ C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]( [C@H](O5)CO)O)O)O)O)O)[N+](=O)O; OC[C@H] 1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H ](O[C@H]3[C@H](O)[C@@H](CO)O[C@H]([C@@H] 3O)n4cc(COCc5ccc(cc5)[N+](O)=O)nn4)[C@@H ]2O)[C@H](O)[C@@H](O)[C@@H]1O |
[4-[[1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]-1,2,3-triazol-4-yl]methoxymethyl]phenyl]-oxidanyl-oxidanylidene-azanium |
| 11972 | 9PX | 1 | C19 H25 N4 O13 P | InChI=1S/C19H25N4O13P/c1- 8-4-10-11(5-9(8)2)23(6-12 (24)14(26)13(25)7-34-37(3 0,31)32)15-19(22-10,36-35 -18(29)33-3)16(27)21-17(2 8)20-15/h4-5,12-14,22,24- 26H,6-7H2,1-3H3,(H,21,27, 28)(H2,30,31,32)/t12-,13+ ,14-,19-/m0/s1; BKTAMFVARSDVLC-LJPSSGMGSA-N |
COC(=O)OO[C@@]12Nc3cc(C)c(C)cc3N(C[C@H]( O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C1=NC(=O )NC2=O; Cc1cc3c(cc1C)N(C=2C(C(=O)NC(N=2) =O)(N3)OOC(=O)OC)CC(C(C(O)COP(O)(=O)O)O) O; Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]3( N2)OOC(=O)OC)C[C@@H]([C@@H]([C@@H](COP(= O)(O)O)O)O)O; Cc1cc2c(cc1C)N(C3=NC(=O)NC (=O)C3(N2)OOC(=O)OC)CC(C(C(COP(=O)(O)O)O )O)O; COC(=O)OO[C]12Nc3cc(C)c(C)cc3N(C[C H](O)[CH](O)[CH](O)CO[P](O)(O)=O)C1=NC(= O)NC2=O |
1-deoxy-1-[(4aS)-4a-[(methoxycarbonyl)peroxy]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol |
| 11973 | 9PY ZINC000213028285 |
5 | C8 H12 O6 | InChI=1S/C8H12O6/c1-3-5(1 0)6(11)4(9)2-8(3,14)7(12) 13/h3-4,6,9,11,14H,2H2,1H 3,(H,12,13)/t3-,4+,6-,8+/ m0/s1; YHBCRPWBCJOXAZ-MIZGGHSWSA-N |
O=C1C(C(O)(C(=O)O)CC(O)C1O)C; C[CH]1C(=O )[CH](O)[CH](O)C[C]1(O)C(O)=O; C[C@H]1C( =O)[C@@H](O)[C@H](O)C[C@]1(O)C(O)=O; CC1 C(=O)C(C(CC1(C(=O)O)O)O)O; C[C@H]1C(=O)[ C@H]([C@@H](C[C@@]1(C(=O)O)O)O)O |
(2R)-2-METHYL-3-DEHYDROQUINIC ACID |
| 11974 | 9Q0 | 1 | C25 H30 N5 O11 P | InChI=1S/C25H28N5O11P/c1- 12-8-15-16(9-13(12)2)30(2 5(37,23(26)35)14-6-4-3-5- 7-14)19-21(27-24(36)28-22 (19)34)29(15)10-17(31)20( 33)18(32)11-41-42(38,39)4 0/h3-9,17-18,20,31-33,37H ,10-11H2,1-2H3,(H4-,26,28 ,34,35,36,38,39,40)/p+2/t 17-,18+,20-,25-/m0/s1; RQJITHUTOAFSKP-NOEFBULQSA-P |
Cc1cc2c(cc1C)[n+](c3c([n+]2CC(C(C(COP(=O )(O)O)O)O)O)NC(=O)NC3=O)C(c4ccccc4)(C(=O )N)O; Cc1cc2c(cc1C)[n+](c3C(=O)NC(=O)Nc3 [n+]2C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O )=O)[C@@](O)(C(N)=O)c4ccccc4; C4(c2c([n+ ](c1cc(c(cc1[n+]2C(c3ccccc3)(C(=O)N)O)C) C)CC(C(C(O)COP(O)(O)=O)O)O)NC(N4)=O)=O; Cc1cc2c(cc1C)[n+](c3C(=O)NC(=O)Nc3[n+]2C [CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)[C](O )(C(N)=O)c4ccccc4; Cc1cc2c(cc1C)[n+](c3c ([n+]2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O) O)O)O)NC(=O)NC3=O)[C@](c4ccccc4)(C(=O)N) O |
1-{5-[(1S)-2-amino-1-hydroxy-2-oxo-1-phenylethyl]-7,8-dimethyl-2,4-dioxo-1,2,3,4-tetrahydrobenzo[g]pteridine-5,10-diium-10-yl}-1-deoxy-5-O-phosphono-D-ribitol |
| 11975 | 9Q5 | 1 | C30 H30 F3 N3 O11 S | InChI=1S/C30H30F3N3O11S/c 31-14-3-1-2-12(6-14)17-8- 36(35-34-17)22-23(39)19(9 -37)46-29(25(22)41)48-30- 26(42)27(24(40)20(10-38)4 7-30)44-11-13-7-15-18(45- 28(13)43)5-4-16(32)21(15) 33/h1-8,19-20,22-27,29-30 ,37-42H,9-11H2/t19-,20-,2 2+,23+,24+,25-,26-,27+,29 +,30+/m1/s1; GCZYLGQPCXFNES-NFWFBJQFSA-N |
OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]( [CH]2O)n3cc(nn3)c4cccc(F)c4)[CH](O)[CH]( OCC5=Cc6c(F)c(F)ccc6OC5=O)[CH]1O; c1cc(c c(c1)F)c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H] ([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@H]([C@H ](O4)CO)O)OCC5=Cc6c(ccc(c6F)F)OC5=O)O)CO )O; c1cc(cc(c1)F)c2cn(nn2)C3C(C(OC(C3O)S C4C(C(C(C(O4)CO)O)OCC5=Cc6c(ccc(c6F)F)OC 5=O)O)CO)O; OC[C@H]1O[C@@H](S[C@@H]2O[C@ H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4 cccc(F)c4)[C@H](O)[C@@H](OCC5=Cc6c(F)c(F )ccc6OC5=O)[C@H]1O |
|
| 11976 | 9Q6 | 2 | C17 H23 N4 O10 P | InChI=1S/C17H23N4O10P/c1- 7-3-9-10(4-8(7)2)21(14-17 (27,20-9)15(25)19-16(26)1 8-14)5-11(22)13(24)12(23) 6-31-32(28,29)30/h3-4,11- 13,20,22-24,27H,5-6H2,1-2 H3,(H,19,25,26)(H2,28,29, 30)/t11-,12+,13-,17-/m0/s 1; XVRDTKNEVFQDDQ-LKQDWFRTSA-N |
Cc1cc2N[C@@]3(O)C(=O)NC(=O)N=C3N(C[C@H]( O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C; Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]3(N2) O)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O) O; Cc1cc2N[C]3(O)C(=O)NC(=O)N=C3N(C[CH]( O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C; Cc 1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3(N2)O)CC(C (C(COP(=O)(O)O)O)O)O; Cc1cc3c(cc1C)N(C=2 C(C(=O)NC(N=2)=O)(O)N3)CC(C(C(O)COP(O)(O )=O)O)O |
1-deoxy-1-[(4aS)-4a-hydroxy-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol |
| 11977 | 9Q8 | 6 | C3 H3 O6 Ru | InChI=1S/3CO.3H2O.Ru/c3*1 -2;;;;/h;;;3*1H2;/q3*+1;; ;;+3/p-3; CSTVJYAZRLCYQF-UHFFFAOYSA-K |
C(#[O+])[Ru](C#[O+])(C#[O+])(O)(O)O; O[R u](O)(O)(C#[O+])(C#[O+])C#[O+] |
tris(oxidaniumylidynemethyl)-tris(oxidanyl)ruthenium |
| 11978 | 9Q9 CHEMBL4580164 |
2 | C17 H23 F N6 O2 | InChI=1S/C17H23FN6O2/c1-1 0(16(26)23-7-6-11(18)9-23 )20-17-21-14-13(15(25)22- 17)8-19-24(14)12-4-2-3-5- 12/h8,10-12H,2-7,9H2,1H3, (H2,20,21,22,25)/t10-,11+ /m1/s1; HOQGZKUBNCAZBE-MNOVXSKESA-N |
C[C@H](C(=O)N1CC[C@@H](C1)F)NC2=Nc3c(cnn 3C4CCCC4)C(=O)N2; C=1(NC(c3c(N=1)n(C2CCC C2)nc3)=O)NC(C(=O)N4CCC(F)C4)C; C[C@@H]( NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)C(=O)N4CC[C @H](F)C4; CC(C(=O)N1CCC(C1)F)NC2=Nc3c(cn n3C4CCCC4)C(=O)N2; C[CH](NC1=Nc2n(ncc2C( =O)N1)C3CCCC3)C(=O)N4CC[CH](F)C4 |
1-cyclopentyl-6-({(2R)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl}amino)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one; 1-cyclopentyl-6-(((R)-1-((S)-3-fluoropyrrolidin-1-yl)-1-oxopropan-2-yl)amino)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one |
| 11979 | 9QA CHEMBL4867215 ZINC000012187083 |
2 | C23 H24 Cl N3 O3 | InChI=1S/C23H24ClN3O3/c24 -18-7-8-19-20(14-18)25-16 -27(22(19)29)15-23(30)10- 12-26(13-11-23)21(28)9-6- 17-4-2-1-3-5-17/h1-5,7-8, 14,16,30H,6,9-13,15H2; CITWIBXKKHFDFM-UHFFFAOYSA-N |
OC1(CCN(CC1)C(=O)CCc2ccccc2)CN3C=Nc4cc(C l)ccc4C3=O; c1ccc(cc1)CCC(=O)N2CCC(CC2)( CN3C=Nc4cc(ccc4C3=O)Cl)O; c1ccc(cc1)CCC( N2CCC(CC2)(CN4C=Nc3cc(Cl)ccc3C4=O)O)=O |
7-chloro-3-{[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl}quinazolin-4(3H)-one |
| 11980 | 9QB | 2 | C3 H4 Cl O5 Ru | InChI=1S/3CO.ClH.2H2O.Ru/ c3*1-2;;;;/h;;;1H;2*1H2;/ q3*+1;;;;+3/p-1; DTTSLSCOLQLXGC-UHFFFAOYSA-M |
C(#[O+])[Ru](C#[O+])(C#[O+])([OH2+])([OH 2+])Cl; [OH2+][Ru]([OH2+])(Cl)(C#[O+])(C #[O+])C#[O+] |
chloranyl-bis(oxidaniumyl)-tris(oxidaniumylidynemethyl)ruthenium |
| 11981 | 9QD CHEMBL4548694 |
2 | C32 H42 N6 O4 | InChI=1S/C32H42N6O4/c1-24 (25-6-4-3-5-7-25)20-30(40 )37-14-11-32(42,12-15-37) 22-38-23-33-28-21-26(8-9- 27(28)31(38)41)34-29(39)1 0-13-36-18-16-35(2)17-19- 36/h3-9,21,23-24,42H,10-2 0,22H2,1-2H3,(H,34,39)/t2 4-/m1/s1; QLBYDWATOPNXBG-XMMPIXPASA-N |
C[C@H](CC(=O)N1CCC(CC1)(CN2C=Nc3cc(ccc3C 2=O)NC(=O)CCN4CCN(CC4)C)O)c5ccccc5; N4(C CC(CN2C=Nc3cc(NC(=O)CCN1CCN(C)CC1)ccc3C2 =O)(CC4)O)C(=O)CC(c5ccccc5)C; C[CH](CC(= O)N1CCC(O)(CC1)CN2C=Nc3cc(NC(=O)CCN4CCN( C)CC4)ccc3C2=O)c5ccccc5; CC(CC(=O)N1CCC( CC1)(CN2C=Nc3cc(ccc3C2=O)NC(=O)CCN4CCN(C C4)C)O)c5ccccc5; C[C@H](CC(=O)N1CCC(O)(C C1)CN2C=Nc3cc(NC(=O)CCN4CCN(C)CC4)ccc3C2 =O)c5ccccc5 |
N-[3-({4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl}methyl)-4-oxo-3,4-dihydroquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide |
| 11982 | 9QF | 1 | C17 H23 N4 O11 P | InChI=1S/C17H23N4O11P/c1- 7-3-9-10(4-8(7)2)21(5-11( 22)13(24)12(23)6-31-33(28 ,29)30)14-17(20-9,32-27)1 5(25)19-16(26)18-14/h3-4, 11-13,20,22-24,27H,5-6H2, 1-2H3,(H,19,25,26)(H2,28, 29,30)/t11-,12+,13-,17-/m 0/s1; KKMHTMMJMLLLOT-LKQDWFRTSA-N |
Cc1cc2N[C@@]3(OO)C(=O)NC(=O)N=C3N(C[C@H] (O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C; Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]3(N2 )OO)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O) O)O; Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3(N2 )OO)CC(C(C(COP(=O)(O)O)O)O)O; Cc1cc2N[C] 3(OO)C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH ](O)CO[P](O)(O)=O)c2cc1C |
[(2~{R},3~{S},4~{S})-5-[(4~{a}~{S})-4~{a}-(dioxidanyl)-7,8-dimethyl-2,4-bis(oxidanylidene)-5~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate |
| 11983 | 9QG | 1 | C10 H18 O8 | InChI=1S/C10H18O8/c1-4(9( 14)15)17-8-6(12)5(3-11)18 -10(16-2)7(8)13/h4-8,10-1 3H,3H2,1-2H3,(H,14,15)/t4 -,5-,6+,7-,8+,10-/m1/s1; PXMURYZLIUEKLA-BEESJRNYSA-N |
C[C@H](C(=O)O)O[C@H]1[C@H]([C@H](O[C@H]( [C@@H]1O)OC)CO)O; CC(C(=O)O)OC1C(C(OC(C1 O)OC)CO)O; CO[C@@H]1O[C@H](CO)[C@H](O)[C @H](O[C@H](C)C(O)=O)[C@H]1O; CO[CH]1O[CH ](CO)[CH](O)[CH](O[CH](C)C(O)=O)[CH]1O; O(C)C1OC(CO)C(C(C1O)OC(C(O)=O)C)O |
methyl 3-O-[(1R)-1-carboxyethyl]-beta-D-galactopyranoside; methyl 3-O-[(1R)-1-carboxyethyl]-beta-D-galactoside; methyl 3-O-[(1R)-1-carboxyethyl]-D-galactoside; methyl 3-O-[(1R)-1-carboxyethyl]-galactoside |
| 11984 | 9QI | 1 | C21 H13 F7 N4 O3 | InChI=1S/C21H13F7N4O3/c1- 9-11(5-29)2-10(17(23)24)4 -14(9)35-15-16(21(27,28)2 0(25)26)31-8-32(19(15)34) 7-12-3-13(22)6-30-18(12)3 3/h2-4,6,8,17,20H,7H2,1H3 ,(H,30,33); VZPBEVWOYXRBLB-UHFFFAOYSA-N |
Cc1c(OC2=C(N=CN(CC3=CC(=CNC3=O)F)C2=O)C( F)(F)C(F)F)cc(cc1C#N)C(F)F; Cc1c(cc(cc1O C2=C(N=CN(C2=O)CC3=CC(=CNC3=O)F)C(C(F)F) (F)F)C(F)F)C#N; FC(F)C(F)(F)C=1N=CN(CC2= CC(F)=CNC2=O)C(=O)C=1Oc1cc(cc(C#N)c1C)C( F)F |
5-(difluoromethyl)-3-({1-[(5-fluoro-2-oxo-1,2-dihydropyridin-3-yl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl}oxy)-2-methylbenzonitrile |
| 11985 | 9QJ | 3 | C14 H19 N2 O7 P | InChI=1S/C14H19N2O7P/c1-7 -13(17)11(10(5-16-7)6-23- 24(20,21)22)3-8-2-9(14(18 )19)4-12(8)15/h5,8-9,15,1 7H,2-4,6H2,1H3,(H,18,19)( H2,20,21,22)/b15-12+/t8-, 9-/m0/s1; CTOWFYUCLIAQOJ-QEPOKVMRSA-N |
Cc1ncc(CO[P](O)(O)=O)c(C[CH]2C[CH](CC2=N )C(O)=O)c1O; [H]/N=C/1\C[C@H](C[C@H]1Cc2 c(cnc(c2O)C)COP(=O)(O)O)C(=O)O; Cc1ncc(C O[P](O)(O)=O)c(C[C@@H]2C[C@@H](CC2=N)C(O )=O)c1O; C(c1c(O)c(C)ncc1COP(O)(O)=O)C2\ C(=N)CC(C2)C(O)=O; Cc1c(c(c(cn1)COP(=O)( O)O)CC2CC(CC2=N)C(=O)O)O |
(1S,3S,4E)-3-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-4-iminocyclopentane-1-carboxylic acid |
| 11986 | 9QK ZINC000019803135 |
1 | C16 H10 F N O2 | InChI=1S/C16H10FNO2/c17-1 1-5-3-4-10(8-11)15-9-13(1 6(19)20)12-6-1-2-7-14(12) 18-15/h1-9H,(H,19,20); PCKQJQMHOYYDMQ-UHFFFAOYSA-N |
c1ccc2c(c1)c(cc(n2)c3cccc(c3)F)C(=O)O; O C(=O)c1cc(nc2ccccc12)c3cccc(F)c3 |
2-(3-fluorophenyl)quinoline-4-carboxylic acid |
| 11987 | 9QL | 1 | C22 H22 N4 O4 | InChI=1S/C22H22N4O4/c1-24 -22(28)19(20(23-24)15-8-4 -2-5-9-15)21(27)17-11-10- 16(14-18(17)26(29)30)25-1 2-6-3-7-13-25/h2,4-5,8-11 ,14,23H,3,6-7,12-13H2,1H3; LNOSWNGMJQWZSZ-UHFFFAOYSA-N |
CN1C(=O)C(=C(N1)c2ccccc2)C(=O)c3ccc(cc3[ N+](=O)[O-])N4CCCCC4; CN1NC(=C(C1=O)C(=O )c2ccc(cc2[N+]([O-])=O)N3CCCCC3)c4ccccc4 |
2-methyl-4-(2-nitro-4-piperidin-1-yl-phenyl)carbonyl-5-phenyl-1H-pyrazol-3-one |
| 11988 | 9QM CHEMBL4437589 |
4 | C25 H22 F2 N4 O2 | InChI=1S/C25H22F2N4O2/c1- 29-13-15-30(16-14-29)25-2 8-23-21(3-2-4-22(23)27)24 (32)31(25)18-7-11-20(12-8 -18)33-19-9-5-17(26)6-10- 19/h2-12H,13-16H2,1H3; NUGPMKZYSBKNPU-UHFFFAOYSA-N |
CN1CCN(CC1)C2=Nc3c(F)cccc3C(=O)N2c4ccc(O c5ccc(F)cc5)cc4; CN1CCN(CC1)C2=Nc3c(cccc 3F)C(=O)N2c4ccc(cc4)Oc5ccc(cc5)F |
8-fluoranyl-3-[4-(4-fluoranylphenoxy)phenyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-one |
| 11989 | 9QN | 4 | C21 H23 Cl2 N3 O4 S | InChI=1S/C21H23Cl2N3O4S/c 22-15-8-16(23)10-18(9-15) 31(29,30)26-19-5-3-6-20(2 6)21(28)25(11-14(19)13-27 )12-17-4-1-2-7-24-17/h1-2 ,4,7-10,14,19-20,27H,3,5- 6,11-13H2/t14-,19-,20+/m1 /s1; SLQCBVGDPHQIBY-XMCHAPAWSA-N |
c1ccnc(c1)CN2CC(C3CCCC(C2=O)N3S(=O)(=O)c 4cc(cc(c4)Cl)Cl)CO; c1ccnc(c1)CN2C[C@@H] ([C@H]3CCC[C@@H](C2=O)N3S(=O)(=O)c4cc(cc (c4)Cl)Cl)CO; OC[CH]1CN(Cc2ccccn2)C(=O)[ CH]3CCC[CH]1N3[S](=O)(=O)c4cc(Cl)cc(Cl)c 4; OC[C@H]1CN(Cc2ccccn2)C(=O)[C@@H]3CCC[ C@H]1N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4 |
(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-(hydroxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one |
| 11990 | 9QO CHEMBL4442735 ZINC000149833017 |
5 | C21 H28 N8 O2 | InChI=1S/C21H28N8O2/c1-3- 14-16(18(22)28-20(24)26-1 4)12-7-5-8-13(11-12)30-9- 6-10-31-17-15(4-2)27-21(2 5)29-19(17)23/h5,7-8,11H, 3-4,6,9-10H2,1-2H3,(H4,22 ,24,26,28)(H4,23,25,27,29 ); IMDBCJZTZFNOKU-UHFFFAOYSA-N |
CCc1nc(N)nc(N)c1OCCCOc2cccc(c2)c3c(N)nc( N)nc3CC; c1(nc(c(c(N)n1)c2cccc(c2)OCCCOc 3c(CC)nc(nc3N)N)CC)N; CCc1c(c(nc(n1)N)N) c2cccc(c2)OCCCOc3c(nc(nc3N)N)CC |
5-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine |
| 11991 | 9QQ | 2 | C59 H83 Co N13 O15 P | InChI=1S/C59H84N13O15P.Co /c1-28-47-32(11-15-41(61) 76)55(3,4)39(69-47)23-36- 31(10-14-40(60)75)57(6,24 -44(64)79)52(68-36)29(2)4 8-33(12-16-42(62)77)58(7, 25-45(65)80)59(8,71-48)53 -34(22-43(63)78)56(5,51(2 8)70-53)18-17-46(81)66-19 -20-85-88(83,84)87-50-38( 26-73)86-54(49(50)82)72-2 7-67-35-13-9-30(74)21-37( 35)72;/h9,13,21,23,27,31- 34,38,49-50,53-54,73,82H, 10-12,14-20,22,24-26H2,1- 8H3,(H16,60,61,62,63,64,6 5,66,68,69,70,71,74,75,76 ,77,78,79,80,81,83,84);/q ;+4/p-1/t31-,32-,33-,34+, 38-,49-,50-,53-,54+,56-,5 7+,58+,59+;/m1./s1; AAUZIRDSHVCNMM-FZHFKLCOSA-M |
CC1=C2C(C(C3(N2[Co]45[N+]6=C(C(=C7[N+]4= C(C=C8[N+]5=C1C(C8CCC(=O)N)(C)CC(=O)N)C( C7CCC(=O)N)(C)C)C)C(C(C36)CC(=O)N)(C)CCC (=O)NCCOP(=O)(O)OC9C(OC(C9O)n1cnc2c1cc(c c2)O)CO)C)(C)CC(=O)N)CCC(=O)N; CC1=C2[C@ H]([C@]([C@]3(N2[Co]45[N+]6=C(C(=C7[N+]4 =C(C=C8[N+]5=C1[C@@]([C@@H]8CCC(=O)N)(C) CC(=O)N)C([C@@H]7CCC(=O)N)(C)C)C)[C@]([C @H]([C@H]36)CC(=O)N)(C)CCC(=O)NCCOP(=O)( O)O[C@@H]9[C@H](O[C@@H]([C@@H]9O)n1cnc2c 1cc(cc2)O)CO)C)(C)CC(=O)N)CCC(=O)N; CC1= C2[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]3( C)[C@H]4[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC CO[P](O)(=O)O[C@H]5[C@@H](O)[C@H](O[C@@H ]5CO)n6cnc7ccc(O)cc67)C8=[N@@+]4[Co]9([N @]23)[N@+]%10=C1[C@@](C)(CC(N)=O)[C@H](C CC(N)=O)C%10=CC%11=[N@@+]9C(=C8C)[C@@H]( CCC(N)=O)C%11(C)C; CC1=C2[CH](CCC(N)=O)[ C](C)(CC(N)=O)[C]3(C)[CH]4[CH](CC(N)=O)[ C](C)(CCC(=O)NCCO[P](O)(=O)O[CH]5[CH](O) [CH](O[CH]5CO)n6cnc7ccc(O)cc67)C8=[N+]4[ Co]9([N]23)[N+]%10=C1[C](C)(CC(N)=O)[CH] (CCC(N)=O)C%10=CC%11=[N+]9C(=C8C)[CH](CC C(N)=O)C%11(C)C |
6-hydroxybenzimidazolyl-norcobamide |
| 11992 | 9QR CHEMBL4462726 |
5 | C21 H28 N8 O2 | InChI=1S/C21H28N8O2/c1-3- 14-16(18(22)28-20(24)26-1 4)12-6-8-13(9-7-12)30-10- 5-11-31-17-15(4-2)27-21(2 5)29-19(17)23/h6-9H,3-5,1 0-11H2,1-2H3,(H4,22,24,26 ,28)(H4,23,25,27,29); VSAKYGGFYNIPDW-UHFFFAOYSA-N |
CCc1c(c(nc(n1)N)N)c2ccc(cc2)OCCCOc3c(nc( nc3N)N)CC; CCc1nc(N)nc(N)c1OCCCOc2ccc(cc 2)c3c(N)nc(N)nc3CC; n1c(c(c(nc1N)CC)OCCC Oc3ccc(c2c(N)nc(nc2CC)N)cc3)N |
5-(4-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine |
| 11993 | 9QT | 1 | C16 H9 Cl F N O2 | InChI=1S/C16H9ClFNO2/c17- 10-5-9(6-11(18)7-10)15-8- 13(16(20)21)12-3-1-2-4-14 (12)19-15/h1-8H,(H,20,21); NIKQCFUMVUWEJP-UHFFFAOYSA-N |
OC(=O)c1cc(nc2ccccc12)c3cc(F)cc(Cl)c3; c 1ccc2c(c1)c(cc(n2)c3cc(cc(c3)Cl)F)C(=O)O |
2-(3-chloranyl-5-fluoranyl-phenyl)quinoline-4-carboxylic acid |
| 11994 | 9QU CHEMBL5177469 |
1 | C24 H27 N5 O | InChI=1S/C24H27N5O/c30-23 (15-25-14-19-13-17-5-1-2- 6-20(17)26-19)27-18-11-9- 16(10-12-18)24-28-21-7-3- 4-8-22(21)29-24/h1-8,13,1 6,18,25-26H,9-12,14-15H2, (H,27,30)(H,28,29)/t16-,1 8+; HLHNFJNSQZZUNW-MAEOIBBWSA-N |
O=C(CNCc1[nH]c2ccccc2c1)N[C@@H]3CC[C@@H] (CC3)c4[nH]c5ccccc5n4; O=C(CNCc1cc2ccccc 2[NH]1)NC1CCC(CC1)c1nc2ccccc2[NH]1; O=C( CNCc1[nH]c2ccccc2c1)N[CH]3CC[CH](CC3)c4[ nH]c5ccccc5n4; c1ccc2c(c1)cc([nH]2)CNCC( =O)NC3CCC(CC3)c4[nH]c5ccccc5n4 |
N-[(1s,4s)-4-(1H-benzimidazol-2-yl)cyclohexyl]-N~2~-[(1H-indol-2-yl)methyl]glycinamide |
| 11995 | 9QV | 0 | C9 H14 N2 O12 P2 | InChI=1S/C9H14N2O12P2/c12 -5-1-2-11(9(14)10-5)8-7(2 3-25(18,19)20)6(13)4(22-8 )3-21-24(15,16)17/h1-2,4, 6-8,13H,3H2,(H,10,12,14)( H2,15,16,17)(H2,18,19,20) /t4-,6-,7-,8-/m1/s1; HQYLGYLPRPXVMN-XVFCMESISA-N |
O(P(O)(=O)O)CC1C(C(C(O1)N2C=CC(=O)NC2=O) OP(O)(O)=O)O; C1=CN(C(=O)NC1=O)C2C(C(C(O 2)COP(=O)(O)O)O)OP(=O)(O)O; O[CH]1[CH](C O[P](O)(O)=O)O[CH]([CH]1O[P](O)(O)=O)N2C =CC(=O)NC2=O; O[C@@H]1[C@@H](CO[P](O)(O) =O)O[C@H]([C@@H]1O[P](O)(O)=O)N2C=CC(=O) NC2=O; C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@ @H]([C@H](O2)COP(=O)(O)O)O)OP(=O)(O)O |
uridine 2',5'-bis(dihydrogen phosphate) |
| 11996 | 9QW CHEMBL3653256 DB16331 |
1 | C26 H24 Cl2 N6 O4 | InChI=1S/C26H24Cl2N6O4/c1 -13(2)33-21-19(30-22(33)1 7-11-29-26(38-5)31-23(17) 37-4)25(36)34(18-10-16(28 )12-32(3)24(18)35)20(21)1 4-6-8-15(27)9-7-14/h6-13, 20H,1-5H3/t20-/m0/s1; AGBSXNCBIWWLHD-FQEVSTJZSA-N |
COc1ncc(c(OC)n1)c2nc3C(=O)N([CH](c4ccc(C l)cc4)c3n2C(C)C)C5=CC(=CN(C)C5=O)Cl; CC( C)n1c2c(nc1c3cnc(nc3OC)OC)C(=O)N(C2c4ccc (cc4)Cl)C5=CC(=CN(C5=O)C)Cl; CC(C)n1c2c( nc1c3cnc(nc3OC)OC)C(=O)N([C@H]2c4ccc(cc4 )Cl)C5=CC(=CN(C5=O)C)Cl; COc1ncc(c(OC)n1 )c2nc3C(=O)N([C@@H](c4ccc(Cl)cc4)c3n2C(C )C)C5=CC(=CN(C)C5=O)Cl |
(4~{S})-5-(5-chloranyl-1-methyl-2-oxidanylidene-pyridin-3-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one |
| 11997 | 9QY CHEMBL3426787 ZINC000201654561 |
5 | C20 H19 Cl N2 O4 | InChI=1S/C20H19ClN2O4/c1- 27-20(26)18-14(19(21)16(2 5)11-15(18)24)7-8-17-22-9 -10-23(17)12-13-5-3-2-4-6 -13/h2-6,9-11,24-25H,7-8, 12H2,1H3; NCWIQXPFJORNJP-UHFFFAOYSA-N |
COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccccc3)Cl) O)O; COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2C c3ccccc3; COC(=O)c3c(cc(c(c3CCc2nccn2Cc1 ccccc1)Cl)O)O |
methyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate; resorcinylic inhibitor BnIm |
| 11998 | 9QZ | 0 | C12 H22 O26 S5 | InChI=1S/C12H22O26S5/c13- 1-3-6(34-39(16,17)18)8(36 -41(22,23)24)10(38-43(28, 29)30)12(33-3)31-2-4-5(14 )7(35-40(19,20)21)9(11(15 )32-4)37-42(25,26)27/h3-1 5H,1-2H2,(H,16,17,18)(H,1 9,20,21)(H,22,23,24)(H,25 ,26,27)(H,28,29,30)/t3-,4 +,5+,6-,7-,8-,9+,10+,11-, 12-/m1/s1; SNMGREPYXWHBJB-FDEZJODUSA-N |
C([C@@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC [C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)O)OS (=O)(=O)O)OS(=O)(=O)O)O)OS(=O)(=O)O)OS(= O)(=O)O)OS(=O)(=O)O)O; OC[C@H]1O[C@@H](O C[C@@H]2O[C@@H](O)[C@@H](O[S](O)(=O)=O)[ C@H](O[S](O)(=O)=O)[C@H]2O)[C@@H](O[S](O )(=O)=O)[C@H](O[S](O)(=O)=O)[C@@H]1O[S]( O)(=O)=O; OC[CH]1O[CH](OC[CH]2O[CH](O)[C H](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH] 2O)[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O )[CH]1O[S](O)(=O)=O; C(C1C(C(C(C(O1)OCC2 C(C(C(C(O2)O)OS(=O)(=O)O)OS(=O)(=O)O)O)O S(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)O |
[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-[[(2~{S},3~{S},4~{R},5~{S},6~{R})-3,6-bis(oxidanyl)-4,5-disulfooxy-oxan-2-yl]methoxy ]-6-(hydroxymethyl)-3,5-disulfooxy-oxan-4-yl] hydrogen sulfate |
| 11999 | 9R0 | 3 | C28 H25 Cl2 N3 O4 S | InChI=1S/C28H25Cl2N3O4S/c 29-19-2-1-3-20(30)23(19)2 4-18(25(37-32-24)15-4-5-1 5)13-36-17-11-28(12-17)8- 9-33(14-28)27-31-21-7-6-1 6(26(34)35)10-22(21)38-27 /h1-3,6-7,10,15,17H,4-5,8 -9,11-14H2,(H,34,35)/t17- ,28+; NNWXFKHVPXSNGU-OOTKOPMESA-N |
c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COC4CC5(C 4)CCN(C5)c6nc7ccc(cc7s6)C(=O)O)Cl; OC(=O )c1ccc2nc(sc2c1)N3CC[C@]4(C[C@@H](C4)OCc 5c(onc5c6c(Cl)cccc6Cl)C7CC7)C3; c7c(Cl)c (c2noc(C1CC1)c2COC3CC6(C3)CN(c4sc5c(n4)c cc(c5)C(O)=O)CC6)c(cc7)Cl; OC(=O)c1ccc2n c(sc2c1)N3CC[C]4(C[CH](C4)OCc5c(onc5c6c( Cl)cccc6Cl)C7CC7)C3 |
2-[2-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid |
| 12000 | 9R1 ZINC000002384796 |
0 | C8 H15 N O4 | InChI=1S/C8H15NO4/c9-6(8( 12)13)4-2-1-3-5-7(10)11/h 6H,1-5,9H2,(H,10,11)(H,12 ,13)/t6-/m0/s1; YOFPFYYTUIARDI-LURJTMIESA-N |
C(CC[C@@H](C(=O)O)N)CCC(=O)O; N[CH](CCCC CC(O)=O)C(O)=O; N[C@@H](CCCCCC(O)=O)C(O) =O; C(CCC(C(=O)O)N)CCC(=O)O; NC(CCCCCC(O )=O)C(O)=O |
(2S)-2-aminooctanedioic acid |