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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 23001 | E2B CHEMBL410242 ZINC000029131909 |
2 | C26 H31 N O3 | InChI=1S/C26H31NO3/c1-26- 10-9-21-20-8-6-19(28)13-1 6(20)5-7-22(21)23(26)14-1 8(24(26)29)12-15-3-2-4-17 (11-15)25(27)30/h2-4,6,8, 11,13,18,21-24,28-29H,5,7 ,9-10,12,14H2,1H3,(H2,27, 30)/t18-,21+,22+,23-,24-, 26-/m0/s1; RSVOVHDOLNWYER-RYZVYYIHSA-N |
C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[ CH](Cc5cccc(c5)C(N)=O)[CH]2O; C[C@]12CC[ C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@@H]([C @@H]2O)Cc5cccc(c5)C(=O)N)O; O=C(N)c1cc(c cc1)CC5CC4C3C(c2ccc(O)cc2CC3)CCC4(C)C5O; CC12CCC3c4ccc(cc4CCC3C1CC(C2O)Cc5cccc(c 5)C(=O)N)O; C[C@]12CC[C@H]3[C@@H](CCc4cc (O)ccc34)[C@@H]1C[C@H](Cc5cccc(c5)C(N)=O )[C@@H]2O |
3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide |
| 23002 | E2C | 1 | C21 H27 Cl N2 O | InChI=1S/C21H27ClN2O/c1-3 -23(4-2)14-8-5-9-15-24-18 -10-6-7-11-20(18)25-21-13 -12-17(22)16-19(21)24/h6- 7,10-13,16H,3-5,8-9,14-15 H2,1-2H3; UVWATVYWPWOHHD-UHFFFAOYSA-N |
CCN(CC)CCCCCN1c2ccccc2Oc3c1cc(cc3)Cl; CC N(CC)CCCCCN1c2ccccc2Oc3ccc(Cl)cc13 |
5-(2-chloranylphenoxazin-10-yl)-~{N},~{N}-diethyl-pentan-1-amine |
| 23003 | E2E | 6 | C26 H23 Cl2 F N6 O4 | InChI=1S/C26H23Cl2FN6O4/c 1-13-12-39-5-4-35(13)21-8 -20(18(28)9-32-21)33-22(3 6)11-34-10-16(23-19(29)2- 3-31-26(23)34)14-6-15(25( 30)38)24(37)17(27)7-14/h2 -3,6-10,13,37H,4-5,11-12H 2,1H3,(H2,30,38)(H,32,33, 36)/t13-/m0/s1; XZZWYZPPFZFZCC-ZDUSSCGKSA-N |
CC1COCCN1c2cc(c(cn2)Cl)NC(=O)Cn3cc(c4c3n ccc4F)c5cc(c(c(c5)Cl)O)C(=O)N; C[C@H]1CO CCN1c2cc(NC(=O)Cn3cc(c4cc(Cl)c(O)c(c4)C( N)=O)c5c(F)ccnc35)c(Cl)cn2; C[CH]1COCCN1 c2cc(NC(=O)Cn3cc(c4cc(Cl)c(O)c(c4)C(N)=O )c5c(F)ccnc35)c(Cl)cn2; NC(=O)c1cc(cc(Cl )c1O)c1cn(CC(=O)Nc2cc(ncc2Cl)N2CCOCC2C)c 2nccc(F)c21; C[C@H]1COCCN1c2cc(c(cn2)Cl) NC(=O)Cn3cc(c4c3nccc4F)c5cc(c(c(c5)Cl)O) C(=O)N |
3-chloro-5-{1-[2-({5-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyridin-4-yl}amino)-2-oxoethyl]-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl}-2-hydroxybenzamide |
| 23004 | E2F CHEMBL5568677 |
1 | C19 H21 Cl N2 O | InChI=1S/C19H21ClN2O/c20- 15-5-6-19-17(13-15)22(12- 9-14-7-10-21-11-8-14)16-3 -1-2-4-18(16)23-19/h1-6,1 3-14,21H,7-12H2; FAAYNSPZJRWJJC-UHFFFAOYSA-N |
Clc1ccc2Oc3ccccc3N(CCC4CCNCC4)c2c1; c1cc c2c(c1)N(c3cc(ccc3O2)Cl)CCC4CCNCC4 |
2-chloranyl-10-(2-piperidin-4-ylethyl)phenoxazine |
| 23005 | E2G | 0 | C15 H20 N6 O3 | InChI=1S/C15H20N6O3/c1-9- 19-20-13(8-18-15(24)14(16 )23)21(9)12-6-4-3-5-11(12 )7-17-10(2)22/h3-6,14,23H ,7-8,16H2,1-2H3,(H,17,22) (H,18,24)/t14-/m1/s1; PQGQFFWWFJTNFO-CQSZACIVSA-N |
CC(=O)NCc1ccccc1n2c(C)nnc2CNC(=O)[C@H](N )O; CC(=O)NCc1ccccc1n2c(C)nnc2CNC(=O)[CH ](N)O; C(NC(C(N)O)=O)c1nnc(C)n1c2c(cccc2 )CNC(C)=O; Cc1nnc(n1c2ccccc2CNC(=O)C)CNC (=O)C(N)O |
(2R)-N-[(4-{2-[(acetylamino)methyl]phenyl}-5-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-amino-2-hydroxyacetamide |
| 23006 | E2H CHEMBL135191 DB21402 ZINC000000008767 |
8 | C9 H10 Cl N3 O2 S2 | InChI=1S/C9H10ClN3O2S2/c1 -9(2-3-9)12-8-11-5-4-6(10 )16-7(5)17(14,15)13-8/h4H ,2-3H2,1H3,(H2,11,12,13); KYSFUHHFTIGRJN-UHFFFAOYSA-N |
CC1(CC1)NC2=NS(=O)(=O)c3c(cc(s3)Cl)N2; C C1(CC1)NC2=N[S](=O)(=O)c3sc(Cl)cc3N2 |
6-chloranyl-~{N}-(1-methylcyclopropyl)-1,1-bis(oxidanylidene)-4~{H}-thieno[3,2-e][1,2,4]thiadiazin-3-amine |
| 23007 | E2I CHEMBL2011154 ZINC000084632731 |
1 | C16 H19 N3 O3 S2 | InChI=1S/C16H19N3O3S2/c1- 2-3-4-12-9-18-16(19-10-12 )23-11-15(20)13-5-7-14(8- 6-13)24(17,21)22/h5-10H,2 -4,11H2,1H3,(H2,17,21,22); CLDNCMHZQXFDJO-UHFFFAOYSA-N |
CCCCc1cnc(SCC(=O)c2ccc(cc2)[S](N)(=O)=O) nc1; O=S(=O)(N)c2ccc(C(=O)CSc1ncc(cn1)CC CC)cc2; CCCCc1cnc(nc1)SCC(=O)c2ccc(cc2)S (=O)(=O)N |
4-{[(5-butylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide |
| 23008 | E2J CHEMBL267777 DB12693 ZINC000000538314 |
1 | C27 H25 F2 N3 O S | InChI=1S/C27H25F2N3OS/c1- 18-24(26(33)32-16-17-34-2 7(32)30-18)12-15-31-13-10 -21(11-14-31)25(19-2-6-22 (28)7-3-19)20-4-8-23(29)9 -5-20/h2-9,16-17H,10-15H2 ,1H3; JUQLTPCYUFPYKE-UHFFFAOYSA-N |
C5=4N(C(C(CCN1CCC(\CC1)=C(/c2ccc(cc2)F)c 3ccc(F)cc3)=C(N=4)C)=O)C=CS5; CC1=C(CCN2 CCC(CC2)=C(c3ccc(F)cc3)c4ccc(F)cc4)C(=O) N5C=CSC5=N1; CC1=C(C(=O)N2C=CSC2=N1)CCN3 CCC(=C(c4ccc(cc4)F)c5ccc(cc5)F)CC3 |
6-(2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one; Ritanserin |
| 23009 | E2K | 1 | C14 H18 N8 O5 S | InChI=1S/C14H18N8O5S/c15- 11-8-12(18-5-17-11)22(14( 20-8)28-3-1-2-7(23)24)13- 10(26)9(25)6(27-13)4-19-2 1-16/h5-6,9-10,13,25-26H, 1-4H2,(H,23,24)(H2,15,17, 18)/t6-,9-,10-,13-/m1/s1; YDCJYDBENZTCNX-ZRFIDHNTSA-N |
Nc1ncnc2n([CH]3O[CH](CN=[N+]=[N-])[CH](O )[CH]3O)c(SCCCC(O)=O)nc12; c1nc(c2c(n1)n (c(n2)SCCCC(=O)O)C3C(C(C(O3)CN=[N+]=[N-] )O)O)N; Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]= [N-])[C@@H](O)[C@H]3O)c(SCCCC(O)=O)nc12; c1nc(c2c(n1)n(c(n2)SCCCC(=O)O)[C@H]3[C@ @H]([C@@H]([C@H](O3)CN=[N+]=[N-])O)O)N |
4-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(azidomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanylbutanoic acid |
| 23010 | E2L | 1 | C20 H23 Cl N2 O | InChI=1S/C20H23ClN2O/c21- 16-9-10-20-18(13-16)23(17 -7-1-2-8-19(17)24-20)12-4 -6-15-5-3-11-22-14-15/h1- 2,7-10,13,15,22H,3-6,11-1 2,14H2/t15-/m0/s1; WQNGMCVEBYRHCN-HNNXBMFYSA-N |
c1ccc2c(c1)N(c3cc(ccc3O2)Cl)CCCC4CCCNC4; Clc1ccc2Oc3ccccc3N(CCC[CH]4CCCNC4)c2c1; c1ccc2c(c1)N(c3cc(ccc3O2)Cl)CCC[C@@H]4C CCNC4; Clc1ccc2Oc3ccccc3N(CCC[C@@H]4CCCN C4)c2c1 |
2-chloranyl-10-[3-[(3~{S})-piperidin-3-yl]propyl]phenoxazine |
| 23011 | E2M CHEMBL452882 ZINC000101208428 |
3 | C29 H29 F6 N O5 S | InChI=1S/C29H29F6NO5S/c30 -28(31,32)25-19(10-12-24( 37)36-13-15-40-16-14-36)9 -11-23(26(25)29(33,34)35) 42-22-4-2-1-3-21(22)41-17 -18-5-7-20(8-6-18)27(38)3 9/h1-4,9-12,18,20H,5-8,13 -17H2,(H,38,39)/b12-10+/t 18-,20+; AXSOGTWJBSDWJQ-WZEPYWGYSA-N |
c1ccc(c(c1)OCC2CCC(CC2)C(=O)O)Sc3ccc(c(c 3C(F)(F)F)C(F)(F)F)\C=C\C(=O)N4CCOCC4; O C(=O)[CH]1CC[CH](CC1)COc2ccccc2Sc3ccc(C= CC(=O)N4CCOCC4)c(c3C(F)(F)F)C(F)(F)F; OC (=O)[C@@H]1CC[C@@H](CC1)COc2ccccc2Sc3ccc (/C=C/C(=O)N4CCOCC4)c(c3C(F)(F)F)C(F)(F) F; c1ccc(c(c1)OCC2CCC(CC2)C(=O)O)Sc3ccc( c(c3C(F)(F)F)C(F)(F)F)C=CC(=O)N4CCOCC4; O=C(\C=C\c3ccc(Sc2ccccc2OCC1CCC(C(=O)O)C C1)c(c3C(F)(F)F)C(F)(F)F)N4CCOCC4 |
cis-4-{[2-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)phenoxy]methyl}cyclohexanecarboxylic acid |
| 23012 | E2N CHEMBL4458056 |
2 | C13 H11 F3 N2 O4 | InChI=1S/C13H11F3N2O4/c1- 18-9(10(12(20)21)11(19)17 -18)6-22-8-4-2-3-7(5-8)13 (14,15)16/h2-5H,6H2,1H3,( H,17,19)(H,20,21); ZOSMQYUVHWSYCZ-UHFFFAOYSA-N |
Cn1nc(O)c(C(O)=O)c1COc2cccc(c2)C(F)(F)F; Cn1c(c(c(n1)O)C(=O)O)COc2cccc(c2)C(F)(F )F |
1-methyl-3-oxidanyl-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid |
| 23013 | E2O | 1 | C19 H22 Cl N3 O | InChI=1S/C19H22ClN3O/c20- 15-5-6-18-17(11-15)23(16- 7-9-22-13-19(16)24-18)10- 2-4-14-3-1-8-21-12-14/h5- 7,9,11,13-14,21H,1-4,8,10 ,12H2/t14-/m0/s1; AIRHAMAPWMWFAI-AWEZNQCLSA-N |
Clc1ccc2Oc3cnccc3N(CCC[C@@H]4CCCNC4)c2c1 ; c1cc2c(cc1Cl)N(c3ccncc3O2)CCC[C@@H]4CC CNC4; Clc1ccc2Oc3cnccc3N(CCC[CH]4CCCNC4) c2c1; c1cc2c(cc1Cl)N(c3ccncc3O2)CCCC4CCC NC4 |
7-chloranyl-5-[3-[(3~{S})-piperidin-3-yl]propyl]pyrido[3,4-b][1,4]benzoxazine |
| 23014 | E2P ZINC000005273623 |
1 | C20 H30 O4 | InChI=1S/C20H30O4/c1-2-3- 6-9-17(21)14-12-16-13-15- 19(22)18(16)10-7-4-5-8-11 -20(23)24/h4,7,12,14,17,2 1H,2-3,5-6,8-11,13,15H2,1 H3,(H,23,24)/b7-4-,14-12+ /t17-/m1/s1; PRFXRIUZNKLRHM-RYPCXPIFSA-N |
O=C1C(=C(/C=C/C(O)CCCCC)CC1)C\C=C/CCCC(= O)O; CCCCC[C@H](\C=C\C1=C(C(=O)CC1)C\C=C /CCCC(=O)O)O; CCCCCC(C=CC1=C(C(=O)CC1)CC =CCCCC(=O)O)O; CCCCC[CH](O)C=CC1=C(CC=CC CCC(O)=O)C(=O)CC1; CCCCC[C@@H](O)\C=C\C1 =C(C\C=C/CCCC(O)=O)C(=O)CC1 |
PROSTAGLANDIN B2 |
| 23015 | E2Q CHEMBL222519 ZINC000008585017 |
37 | C12 H8 N4 O6 S | InChI=1S/C12H8N4O6S/c13-2 3(21,22)8-3-1-2-5-9(8)7(1 6(19)20)4-6-10(5)15-12(18 )11(17)14-6/h1-4H,(H,14,1 7)(H,15,18)(H2,13,21,22); UQNAFPHGVPVTAL-UHFFFAOYSA-N |
N[S](=O)(=O)c1cccc2c3NC(=O)C(=O)Nc3cc(c1 2)[N+]([O-])=O; c1cc2c(c(c1)S(=O)(=O)N)c (cc3c2NC(=O)C(=O)N3)[N+](=O)[O-] |
6-nitro-2,3-bis(oxidanylidene)-1,4-dihydrobenzo[f]quinoxaline-7-sulfonamide |
| 23016 | E2R | 1 | C19 H21 Cl N2 O | InChI=1S/C19H21ClN2O/c20- 14-7-10-19-17(11-14)22(12 -13-5-8-15(21)9-6-13)16-3 -1-2-4-18(16)23-19/h1-4,7 ,10-11,13,15H,5-6,8-9,12, 21H2/t13-,15-; MPTVFYKUPILTGI-CTYIDZIISA-N |
N[CH]1CC[CH](CC1)CN2c3ccccc3Oc4ccc(Cl)cc 24; N[C@@H]1CC[C@H](CC1)CN2c3ccccc3Oc4cc c(Cl)cc24; c1ccc2c(c1)N(c3cc(ccc3O2)Cl)C C4CCC(CC4)N |
4-[(2-chloranylphenoxazin-10-yl)methyl]cyclohexan-1-amine |
| 23017 | E2T CHEMBL4203144 |
2 | C26 H24 N2 O6 | InChI=1S/C26H24N2O6/c1-5- 32-22-9-8-17(15(2)29)14-2 1(22)18-11-19(24-16(3)34- 28(4)26(24)31)13-20(12-18 )27-25(30)23-7-6-10-33-23 /h6-14H,5H2,1-4H3,(H,27,3 0); STAVPWADWLEVHH-UHFFFAOYSA-N |
CCOc1ccc(cc1c2cc(cc(c2)NC(=O)c3ccco3)C4= C(ON(C4=O)C)C)C(=O)C; CCOc1ccc(cc1c2cc(N C(=O)c3occc3)cc(c2)C4=C(C)ON(C)C4=O)C(C) =O |
~{N}-[3-(2,5-dimethyl-3-oxidanylidene-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide |
| 23018 | E2U CHEMBL5595879 |
1 | C20 H25 Cl N4 O | InChI=1S/C20H25ClN4O/c21- 16-1-2-19-18(13-16)25(17- 3-8-23-14-20(17)26-19)11- 6-15-4-9-24(10-5-15)12-7- 22/h1-3,8,13-15H,4-7,9-12 ,22H2; JTIZNTMOQMLDDF-UHFFFAOYSA-N |
c1cc2c(cc1Cl)N(c3ccncc3O2)CCC4CCN(CC4)CC N; NCCN1CCC(CC1)CCN2c3ccncc3Oc4ccc(Cl)cc 24 |
2-[4-[2-(7-chloranylpyrido[3,4-b][1,4]benzoxazin-5-yl)ethyl]piperidin-1-yl]ethanamine |
| 23019 | E2V | 0 | C38 H74 O4 | InChI=1S/C38H74O4/c1-4-6- 8-10-12-14-16-18-19-20-22 -23-25-27-29-31-33-37(39) 41-35-36(3)42-38(40)34-32 -30-28-26-24-21-17-15-13- 11-9-7-5-2/h36H,4-35H2,1- 3H3/t36-/m1/s1; AZEJVFRTMDKJQJ-PSXMRANNSA-N |
C(CCCCCCCCC(=O)OCC(OC(CCCCCCCCCCCCCCC)=O )C)CCCCCCCCC; CCCCCCCCCCCCCCCCCCC(=O)OC[ C@@H](C)OC(=O)CCCCCCCCCCCCCCC; CCCCCCCCC CCCCCCCCCC(=O)OC[CH](C)OC(=O)CCCCCCCCCCC CCCC; CCCCCCCCCCCCCCCCCCC(=O)OCC(C)OC(=O )CCCCCCCCCCCCCCC |
(2R)-2-(hexadecanoyloxy)propyl nonadecanoate |
| 23020 | E2W | 3 | C23 H27 Cl N4 O2 | InChI=1S/C23H27ClN4O2/c24 -15-8-10-20-18(13-15)23(1 7-6-1-2-7-19(17)28-20)25- 12-4-3-5-16-9-11-22(29)21 (27-16)14-26-30/h8-11,13, 26,29-30H,1-7,12,14H2,(H, 25,28); RLEDPUMYLSBQMO-UHFFFAOYSA-N |
c1cc2c(cc1Cl)c(c3c(n2)CCCC3)NCCCCc4ccc(c (n4)CNO)O; ONCc1nc(CCCCNc2c3CCCCc3nc4ccc (Cl)cc24)ccc1O |
6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(oxidanylamino)methyl]pyridin-3-ol |
| 23021 | E2X | 1 | C19 H23 Cl N4 O | InChI=1S/C19H23ClN4O/c20- 14-9-17-18(10-15(14)21)25 -19-12-23-7-5-16(19)24(17 )8-2-4-13-3-1-6-22-11-13/ h5,7,9-10,12-13,22H,1-4,6 ,8,11,21H2/t13-/m0/s1; BAZHJGICWCQPTH-ZDUSSCGKSA-N |
c1cncc2c1N(c3cc(c(cc3O2)N)Cl)CCC[C@@H]4C CCNC4; Nc1cc2Oc3cnccc3N(CCC[CH]4CCCNC4)c 2cc1Cl; c1cncc2c1N(c3cc(c(cc3O2)N)Cl)CCC C4CCCNC4; Nc1cc2Oc3cnccc3N(CCC[C@@H]4CCC NC4)c2cc1Cl |
7-chloranyl-5-[3-[(3~{S})-piperidin-3-yl]propyl]pyrido[3,4-b][1,4]benzoxazin-8-amine |
| 23022 | E2Y | 1 | C12 H13 N O3 | InChI=1S/C12H13NO3/c1-12( 2)15-7-9-5-8(10(14)6-13)3 -4-11(9)16-12/h3-5,10,14H ,7H2,1-2H3/t10-/m0/s1; MMAANSPOXIONGY-JTQLQIEISA-N |
CC1(C)OCc2cc(ccc2O1)[C@@H](O)C#N; CC1(OC c2cc(ccc2O1)C(C#N)O)C; CC1(OCc2cc(ccc2O1 )[C@H](C#N)O)C; CC1(C)OCc2cc(ccc2O1)[CH] (O)C#N |
(R)-2-(2,2-dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-2-hydroxyacetonitrile; (R)-alpha-Hydroxy-2,2-dimethyl-4H-1,3-benzodioxin-6-acetonitrile |
| 23023 | E2Z CHEMBL3547106 ZINC000263621351 |
4 | C17 H18 F N5 | InChI=1S/C17H18FN5/c18-15 -3-1-2-14(12-15)4-7-19-8- 5-16-6-9-21-17(22-16)23-1 1-10-20-13-23/h1-3,6,9-13 ,19H,4-5,7-8H2; ZPTNPJCYGBTULC-UHFFFAOYSA-N |
c1cc(cc(c1)F)CCNCCc2ccnc(n2)n3ccnc3; Fc1 cccc(c1)CCNCCc2nc(ncc2)n3ccnc3; Fc1cccc( CCNCCc2ccnc(n2)n3ccnc3)c1 |
2-(3-fluorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}ethanamine; 2-(2-(1H-Imidazol-1-yl)pyrimidin-4-yl)-n-(3-fluorophenethyl)ethan-1-amine |
| 23024 | E30 ZINC000019779350 |
0 | C7 H7 N5 | InChI=1S/C7H7N5/c8-6-3-1- 5(2-4-6)7-9-11-12-10-7/h1 -4H,8H2,(H,9,10,11,12); KTPONJJKCBOJCQ-UHFFFAOYSA-N |
c1cc(ccc1c2[nH]nnn2)N; n1nnnc1c2ccc(N)cc 2; Nc1ccc(cc1)c2[nH]nnn2 |
4-(1H-tetrazol-5-yl)aniline |
| 23025 | E31 CHEMBL4573171 |
4 | C21 H20 Cl N3 O | InChI=1S/C21H20ClN3O/c1-2 -18-13-19(10-14-6-8-15(9- 7-14)11-20(23)26)25-21(24 -18)16-4-3-5-17(22)12-16/ h3-9,12-13H,2,10-11H2,1H3 ,(H2,23,26); FUJWOWGJBPZCTE-UHFFFAOYSA-N |
CCc1cc(Cc2ccc(CC(N)=O)cc2)nc(n1)c3cccc(C l)c3; CCc2nc(nc(Cc1ccc(CC(=O)N)cc1)c2)c3 cc(Cl)ccc3; CCc1cc(nc(n1)c2cccc(c2)Cl)Cc 3ccc(cc3)CC(=O)N |
2-(4-{[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl}phenyl)acetamide |
| 23026 | E32 CHEMBL4210894 |
4 | C17 H18 F N5 O | InChI=1S/C17H18FN5O/c18-1 2-7-14-15(8-13(12)21-5-3- 10(19)9-21)23(11-1-2-11)1 7(24)16-20-4-6-22(14)16/h 4,6-8,10-11H,1-3,5,9,19H2 /t10-/m0/s1; FBYRCTKKXBIHCM-JTQLQIEISA-N |
N[CH]1CCN(C1)c2cc3N(C4CC4)C(=O)c5nccn5c3 cc2F; c1cn-2c(n1)C(=O)N(c3c2cc(c(c3)N4CC [C@@H](C4)N)F)C5CC5; c1cn-2c(n1)C(=O)N(c 3c2cc(c(c3)N4CCC(C4)N)F)C5CC5; N[C@H]1CC N(C1)c2cc3N(C4CC4)C(=O)c5nccn5c3cc2F |
7-[(3~{S})-3-azanylpyrrolidin-1-yl]-5-cyclopropyl-8-fluoranyl-imidazo[1,2-a]quinoxalin-4-one |
| 23027 | E33 | 2 | C19 H28 N2 O3 S | InChI=1S/C19H28N2O3S/c1-3 -25(22,23)21-9-4-5-15-13- 20-10-8-14-11-16(24-2)6-7 -17(14)19(20)12-18(15)21/ h6-7,11,15,18-19H,3-5,8-1 0,12-13H2,1-2H3/t15-,18+, 19-/m1/s1; UMGBFFAJXFXOIL-AYOQOUSVSA-N |
CCS(=O)(=O)N1CCCC2C1CC3c4ccc(cc4CCN3C2)O C; CCS(=O)(=O)N1CCC[C@H]2[C@@H]1C[C@@H]3 c4ccc(cc4CCN3C2)OC; CC[S](=O)(=O)N1CCC[C H]2CN3CCc4cc(OC)ccc4[CH]3C[CH]12; CC[S]( =O)(=O)N1CCC[C@@H]2CN3CCc4cc(OC)ccc4[C@H ]3C[C@H]12 |
(8~{a}~{R},12~{a}~{S},13~{a}~{R})-12-ethylsulfonyl-3-methoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroisoquinolino[2,1-g][1,6]naphthyridine |
| 23028 | E34 ZINC000000071497 |
1 | C9 H12 N2 O2 | InChI=1S/C9H12N2O2/c1-2-1 3-9(12)6-3-4-7(10)8(11)5- 6/h3-5H,2,10-11H2,1H3; NUJBTXFFJUGENN-UHFFFAOYSA-N |
CCOC(=O)c1ccc(N)c(N)c1; O=C(OCC)c1cc(N)c (N)cc1; CCOC(=O)c1ccc(c(c1)N)N |
ethyl 3,4-diaminobenzoate |
| 23029 | E35 CHEMBL448695 ZINC000000338210 |
2 | C9 H10 O4 | InChI=1S/C9H10O4/c1-2-13- 9(12)6-3-7(10)5-8(11)4-6/ h3-5,10-11H,2H2,1H3; APHYVLPIZUVDTK-UHFFFAOYSA-N |
CCOC(=O)c1cc(cc(c1)O)O; O=C(OCC)c1cc(O)c c(O)c1; CCOC(=O)c1cc(O)cc(O)c1 |
ethyl 3,5-dihydroxybenzoate |
| 23030 | E36 CHEMBL1232443 ZINC000058650314 |
1 | C17 H14 Cl N3 O5 S2 | InChI=1S/C17H14ClN3O5S2/c 18-10-2-1-9(5-16(10)28(19 ,23)24)13(22)8-27-17-20-1 1-6-14-15(7-12(11)21-17)2 6-4-3-25-14/h1-2,5-7H,3-4 ,8H2,(H,20,21)(H2,19,23,2 4); CPDWGRXCTGPNOE-UHFFFAOYSA-N |
c1cc(c(cc1C(=O)CSc2[nH]c3cc4c(cc3n2)OCCO 4)S(=O)(=O)N)Cl; O=S(=O)(N)c1c(Cl)ccc(c1 )C(=O)CSc2nc4c(n2)cc3OCCOc3c4; N[S](=O)( =O)c1cc(ccc1Cl)C(=O)CSc2[nH]c3cc4OCCOc4c c3n2 |
2-chloro-5-[(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylsulfanyl)acetyl]benzenesulfonamide |
| 23031 | E37 CHEMBL4761188 ZINC000089469596 |
1 | C22 H20 N2 O4 S | InChI=1S/C22H20N2O4S/c23- 21(27)18(10-11-20(25)26)2 4-22(28)16-8-6-15(7-9-16) 19-12-17(13-29-19)14-4-2- 1-3-5-14/h1-9,12-13,18H,1 0-11H2,(H2,23,27)(H,24,28 )(H,25,26)/t18-/m0/s1; ADDJDJQFPKUMAF-SFHVURJKSA-N |
NC(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1)c2s cc(c2)c3ccccc3; c1ccc(cc1)c2cc(sc2)c3ccc (cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)N; O=C(O )CCC(C(=O)N)NC(=O)c3ccc(c2scc(c1ccccc1)c 2)cc3; c1ccc(cc1)c2cc(sc2)c3ccc(cc3)C(=O )NC(CCC(=O)O)C(=O)N; NC(=O)[CH](CCC(O)=O )NC(=O)c1ccc(cc1)c2scc(c2)c3ccccc3 |
N~2~-[4-(4-phenylthiophen-2-yl)benzoyl]-L-alpha-glutamine |
| 23032 | E38 CHEMBL1271638 ZINC000064512395 |
1 | C15 H11 Br Cl N3 O3 S2 | InChI=1S/C15H11BrClN3O3S2 /c16-9-2-4-11-12(6-9)20-1 5(19-11)24-7-13(21)8-1-3- 10(17)14(5-8)25(18,22)23/ h1-6H,7H2,(H,19,20)(H2,18 ,22,23); ABLVCEKUEJSYQL-UHFFFAOYSA-N |
N[S](=O)(=O)c1cc(ccc1Cl)C(=O)CSc2[nH]c3c cc(Br)cc3n2; O=S(=O)(N)c1c(Cl)ccc(c1)C(= O)CSc3nc2cc(Br)ccc2n3; c1cc(c(cc1C(=O)CS c2[nH]c3ccc(cc3n2)Br)S(=O)(=O)N)Cl |
5-{[(5-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl}-2-chlorobenzenesulfonamide |
| 23033 | E39 | 1 | C14 H16 F N3 | InChI=1S/C14H16FN3/c1-9(2 )18-13-5-3-4-11(15)10(13) 6-14(18)12-7-16-8-17-12/h 3-5,7-9,14H,6H2,1-2H3,(H, 16,17)/t14-/m0/s1; BIAKLJFRJUFBQE-AWEZNQCLSA-N |
CC(C)N1c2cccc(c2CC1c3cnc[nH]3)F; CC(C)N1 [C@@H](Cc2c(F)cccc12)c3[nH]cnc3; CC(C)N1 [CH](Cc2c(F)cccc12)c3[nH]cnc3; CC(C)N1c2 cccc(c2C[C@H]1c3cnc[nH]3)F |
(2~{S})-4-fluoranyl-2-(1~{H}-imidazol-5-yl)-1-propan-2-yl-2,3-dihydroindole |
| 23034 | E3A CHEMBL4076777 |
2 | C19 H17 F N4 O4 | InChI=1S/C19H17FN4O4/c20- 11-1-3-12(4-2-11)23-8-7-1 5(21-23)18-13-9-22(10-14( 13)18)19(27)28-24-16(25)5 -6-17(24)26/h1-4,7-8,13-1 4,18H,5-6,9-10H2/t13-,14+ ,18+; FNIBKVOGYHDUDM-UOIKSKOESA-N |
c1cc(ccc1n2ccc(n2)C3C4C3CN(C4)C(=O)ON5C( =O)CCC5=O)F; N4(CC3C(c1nn(cc1)c2ccc(cc2) F)C3C4)C(ON5C(CCC5=O)=O)=O; Fc1ccc(cc1)n 2ccc(n2)C3[CH]4CN(C[CH]34)C(=O)ON5C(=O)C CC5=O; c1cc(ccc1n2ccc(n2)C3[C@H]4[C@@H]3 CN(C4)C(=O)ON5C(=O)CCC5=O)F; Fc1ccc(cc1) n2ccc(n2)C3[C@H]4CN(C[C@@H]34)C(=O)ON5C( =O)CCC5=O |
1-({(1R,5S,6r)-6-[1-(4-fluorophenyl)-1H-pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl}oxy)pyrrolidine-2,5-dione |
| 23035 | E3B CHEMBL4214796 |
1 | C21 H23 F2 N O2 | InChI=1S/C21H23F2NO2/c1-3 -26-20-9-8-16(15(2)25)13- 19(20)17-6-4-7-18(12-17)2 4-11-5-10-21(22,23)14-24/ h4,6-9,12-13H,3,5,10-11,1 4H2,1-2H3; SEPRJZNGZUHEJW-UHFFFAOYSA-N |
CCOc1ccc(cc1c2cccc(c2)N3CCCC(F)(F)C3)C(C )=O; CCOc1ccc(cc1c2cccc(c2)N3CCCC(C3)(F) F)C(=O)C |
1-[3-[3-[3,3-bis(fluoranyl)piperidin-1-yl]phenyl]-4-ethoxy-phenyl]ethanone |
| 23036 | E3C | 0 | C11 H20 N3 O8 P | InChI=1S/C11H20N3O8P/c1-2 -13-7(12)3-4-14(11(13)17) 10-9(16)8(15)6(22-10)5-21 -23(18,19)20/h3-4,6-10,15 -16H,2,5,12H2,1H3,(H2,18, 19,20)/t6-,7?,8-,9-,10-/m 1/s1; PFBPABKTMDMXDL-HXURKHJASA-N |
CCN1[CH](N)C=CN([CH]2O[CH](CO[P](O)(O)=O )[CH](O)[CH]2O)C1=O; CCN1C(C=CN(C1=O)C2C (C(C(O2)COP(=O)(O)O)O)O)N; CCN1C(C=CN(C1 =O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)( O)O)O)O)N; CCN1[C@H](N)C=CN([C@@H]2O[C@H ](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O |
3-ethyl, cytidine-5'-monophosphate |
| 23037 | E3D | 2 | C9 H10 Cl2 N2 Ru | InChI=1S/C9H10N2.2ClH.Ru/ c1-10-7-11(2)9-6-4-3-5-8( 9)10;;;/h3-6H,1-2H3;2*1H; /q+1;;;+2/p-2; AATWLMBEQHDZRT-UHFFFAOYSA-L |
Cn1c2ccccc2[n+](c1[Ru](Cl)Cl)C; Cn1c2ccc cc2[n+](C)c1[Ru](Cl)Cl; c1([Ru](Cl)Cl)n( C)c2c([n+]1C)cccc2 |
dichloro(1,3-dimethyl-1H-benzimidazol-3-ium-2-yl)ruthenium; dichlorido(1,3-dimethylbenzimidazol-2-ylidene)ruthenium(II) |
| 23038 | E3E CHEMBL4203118 |
0 | C18 H13 F N4 O | InChI=1S/C18H13FN4O/c19-1 4-10-15-16(9-13(14)11-3-5 -20-6-4-11)23(12-1-2-12)1 8(24)17-21-7-8-22(15)17/h 3-10,12H,1-2H2; UZAPAHIWOLYIFO-UHFFFAOYSA-N |
c1cnccc1c2cc3c(cc2F)-n4ccnc4C(=O)N3C5CC5 ; Fc1cc2n3ccnc3C(=O)N(C4CC4)c2cc1c5ccncc 5 |
5-cyclopropyl-8-fluoranyl-7-pyridin-4-yl-imidazo[1,2-a]quinoxalin-4-one |
| 23039 | E3F CHEMBL4303564 ZINC000003995777 |
1 | C19 H28 N2 O3 S | InChI=1S/C19H28N2O3S/c1-3 -25(22,23)21-9-4-5-15-13- 20-10-8-14-11-16(24-2)6-7 -17(14)19(20)12-18(15)21/ h6-7,11,15,18-19H,3-5,8-1 0,12-13H2,1-2H3/t15-,18+, 19+/m1/s1; UMGBFFAJXFXOIL-MNEFBYGVSA-N |
CCS(=O)(=O)N1CCCC2C1CC3c4ccc(cc4CCN3C2)O C; CCS(=O)(=O)N1CCC[C@H]2[C@@H]1C[C@H]3c 4ccc(cc4CCN3C2)OC; CC[S](=O)(=O)N1CCC[CH ]2CN3CCc4cc(OC)ccc4[CH]3C[CH]12; CC[S](= O)(=O)N1CCC[C@@H]2CN3CCc4cc(OC)ccc4[C@@H ]3C[C@H]12 |
(8~{a}~{R},12~{a}~{S},13~{a}~{S})-12-ethylsulfonyl-3-methoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroisoquinolino[2,1-g][1,6]naphthyridine |
| 23040 | E3G CHEMBL1232444 ZINC000004099004 |
3 | C24 H30 O8 | InChI=1S/C24H30O8/c1-24-9 -8-14-13-5-3-12(10-11(13) 2-4-15(14)16(24)6-7-17(24 )25)31-23-20(28)18(26)19( 27)21(32-23)22(29)30/h3,5 ,10,14-16,18-21,23,26-28H ,2,4,6-9H2,1H3,(H,29,30)/ t14-,15-,16+,18+,19+,20-, 21+,23-,24+/m1/s1; FJAZVHYPASAQKM-JBAURARKSA-N |
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1 CCC2=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H]( O5)C(=O)O)O)O)O; O=C4C3(C)CCC5c2c(cc(OC1 OC(C(=O)O)C(O)C(O)C1O)cc2)CCC5C3CC4; CC1 2CCC3c4ccc(cc4CCC3C1CCC2=O)OC5C(C(C(C(O5 )C(=O)O)O)O)O; C[C@]12CC[C@H]3[C@@H](CCc 4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@ H]5O)C(O)=O)ccc34)[C@@H]1CCC2=O; C[C]12C C[CH]3[CH](CCc4cc(O[CH]5O[CH]([CH](O)[CH ](O)[CH]5O)C(O)=O)ccc34)[CH]1CCC2=O |
ESTRONE BETA-D-GLUCURONIDE |
| 23041 | E3H CHEMBL4202606 |
2 | C27 H26 N2 O6 | InChI=1S/C27H26N2O6/c1-5- 29-27(32)25(17(4)35-29)20 -12-19(13-21(14-20)28-26( 31)24-8-7-11-34-24)22-15- 18(16(3)30)9-10-23(22)33- 6-2/h7-15H,5-6H2,1-4H3,(H ,28,31); HJDBFGUURXLNGK-UHFFFAOYSA-N |
CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)C4= C(C)ON(CC)C4=O)C(C)=O; CCN1C(=O)C(=C(O1) C)c2cc(cc(c2)NC(=O)c3ccco3)c4cc(ccc4OCC) C(=O)C |
~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(2-ethyl-5-methyl-3-oxidanylidene-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide |
| 23042 | E3I CHEMBL6047591 |
10 | C30 H29 Cl2 F3 N8 O5 | InChI=1S/C30H29Cl2F3N8O5/ c1-14-9-41(16-12-48-13-16 )3-4-43(14)22-7-21(20(32) 8-37-22)38-23(44)11-42-10 -18(15-5-17(26(36)46)25(4 5)19(31)6-15)24-27(42)39- 29(30(33,34)35)40(2)28(24 )47/h5-8,10,14,16,45H,3-4 ,9,11-13H2,1-2H3,(H2,36,4 6)(H,37,38,44)/t14-/m0/s1; KEVLSWXLPHCNJR-AWEZNQCLSA-N |
CC1CN(CCN1c2cc(c(cn2)Cl)NC(=O)Cn3cc(c4c3 N=C(N(C4=O)C)C(F)(F)F)c5cc(c(c(c5)Cl)O)C (=O)N)C6COC6; C[CH]1CN(CCN1c2cc(NC(=O)Cn 3cc(c4cc(Cl)c(O)c(c4)C(N)=O)c5C(=O)N(C)C (=Nc35)C(F)(F)F)c(Cl)cn2)C6COC6; C[C@H]1 CN(CCN1c2cc(NC(=O)Cn3cc(c4cc(Cl)c(O)c(c4 )C(N)=O)c5C(=O)N(C)C(=Nc35)C(F)(F)F)c(Cl )cn2)C6COC6; NC(=O)c1cc(cc(Cl)c1O)c1cn(C C(=O)Nc2cc(ncc2Cl)N2CCN(CC2C)C2COC2)c2N= C(N(C)C(=O)c12)C(F)(F)F; C[C@H]1CN(CCN1c 2cc(c(cn2)Cl)NC(=O)Cn3cc(c4c3N=C(N(C4=O) C)C(F)(F)F)c5cc(c(c(c5)Cl)O)C(=O)N)C6COC 6 |
3-chloro-5-{7-[2-({5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-yl}amino)-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-hydroxybenzamide |
| 23043 | E3J | 2 | C13 H18 N2 O2 S | InChI=1S/C13H18N2O2S/c16- 13(11-3-1-2-4-12(11)18)14 -5-6-15-7-9-17-10-8-15/h1 -4,18H,5-10H2,(H,14,16); ZLDHBHAHQHKIKU-UHFFFAOYSA-N |
c1ccc(c(c1)C(=O)NCCN2CCOCC2)S; Sc1ccccc1 C(=O)NCCN2CCOCC2 |
~{N}-(2-morpholin-4-ylethyl)-2-sulfanyl-benzamide |
| 23044 | E3K | 1 | C14 H20 N9 O4 S2 | InChI=1S/C14H19N9O4S2/c15 -11-8-12(19-5-18-11)23(14 (21-8)29-4-7(24)17-1-2-28 )13-10(26)9(25)6(27-13)3- 20-22-16/h5-6,9-10,13,16, 25-26H,1-4H2,(H3-,15,17,1 8,19,24,28)/p+1/t6-,9-,10 -,13-/m1/s1; NHSXSGMIRVLMKS-ZRFIDHNTSA-O |
c1nc(c2c(n1)n(c(n2)SCC(=O)NCCS)[C@H]3[C@ @H]([C@@H]([C@H](O3)CN=[N+]=N)O)O)N; Nc1 ncnc2n([CH]3O[CH](CN=[N+]=N)[CH](O)[CH]3 O)c(SCC(=O)NCCS)nc12; c1nc(c2c(n1)n(c(n2 )SCC(=O)NCCS)C3C(C(C(O3)CN=[N+]=N)O)O)N; Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=N)[C@@H ](O)[C@H]3O)c(SCC(=O)NCCS)nc12 |
azanylidene-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[2-oxidanylidene-2-(2-sulfanylethylamino)ethyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino]azanium |
| 23045 | E3M | 1 | C10 H20 N2 O8 S | InChI=1S/C10H20N2O8S/c1-4 (14)12-8-5(11)2-7(21(17,1 8)19)20-10(8)9(16)6(15)3- 13/h5-10,13,15-16H,2-3,11 H2,1H3,(H,12,14)(H,17,18, 19)/t5-,6+,7+,8+,9+,10+/m 0/s1; XAZGDFCTWHWJMA-IHICSVBISA-N |
CC(=O)N[C@@H]1[C@H](C[C@H](O[C@H]1[C@@H] ([C@@H](CO)O)O)S(=O)(=O)O)N; C1(OC(C(C(C 1)N)NC(C)=O)C(C(CO)O)O)S(O)(=O)=O; CC(=O )N[CH]1[CH](N)C[CH](O[CH]1[CH](O)[CH](O) CO)[S](O)(=O)=O; CC(=O)N[C@@H]1[C@@H](N) C[C@H](O[C@H]1[C@H](O)[C@H](O)CO)[S](O)( =O)=O; CC(=O)NC1C(CC(OC1C(C(CO)O)O)S(=O) (=O)O)N |
(1R)-4-acetamido-3-amino-1,5-anhydro-2,3,4-trideoxy-1-sulfo-D-glycero-D-galacto-octitol; (1R)-4-(acetylamino)-3-amino-1,5-anhydro-2,3,4-trideoxy-1-sulfo-D-glycero-D-galacto-octitol |
| 23046 | E3N | 1 | C21 H30 F3 N3 O5 S | InChI=1S/C21H30F3N3O5S/c1 -15(2)33(29,30)27-10-8-20 (9-11-27)13-17(7-12-31-20 )26-19(28)25-14-16-3-5-18 (6-4-16)32-21(22,23)24/h3 -6,15,17H,7-14H2,1-2H3,(H 2,25,26,28)/t17-/m0/s1; BZTKUYQNORQBRG-KRWDZBQOSA-N |
CC(C)S(=O)(=O)N1CCC2(CC1)C[C@H](CCO2)NC( =O)NCc3ccc(cc3)OC(F)(F)F; CC(C)S(=O)(=O) N1CCC2(CC1)CC(CCO2)NC(=O)NCc3ccc(cc3)OC( F)(F)F; CC(C)[S](=O)(=O)N1CCC2(CC1)C[CH] (CCO2)NC(=O)NCc3ccc(OC(F)(F)F)cc3; CC(C) [S](=O)(=O)N1CCC2(CC1)C[C@H](CCO2)NC(=O) NCc3ccc(OC(F)(F)F)cc3 |
1-[(4~{S})-9-propan-2-ylsulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-[[4-(trifluoromethyloxy)phenyl]methyl]urea |
| 23047 | E3O CHEMBL1232445 DB07702 ZINC000003881360 |
1 | C18 H24 O3 | InChI=1S/C18H24O3/c1-18-7 -6-13-12-5-3-11(19)8-10(1 2)2-4-14(13)15(18)9-16(20 )17(18)21/h3,5,8,13-17,19 -21H,2,4,6-7,9H2,1H3/t13- ,14-,15+,16-,17-,18+/m1/s 1; PROQIPRRNZUXQM-PNVOZDDCSA-N |
CC12CCC3c4ccc(cc4CCC3C1CC(C2O)O)O; C[C]1 2CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](O )[CH]2O; Oc1cc4c(cc1)C3CCC2(C(CC(O)C2O)C 3CC4)C; C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H] 3[C@@H]1C[C@H]([C@H]2O)O)O; C[C@]12CC[C@ H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H]( O)[C@H]2O |
(16ALPHA,17ALPHA)-ESTRA-1,3,5(10)-TRIENE-3,16,17-TRIOL |
| 23048 | E3P ZINC000089469598 |
1 | C26 H26 N2 O4 | InChI=1S/C26H26N2O4/c27-2 6(32)23(15-17-25(30)31)28 -24(29)16-8-18-6-9-20(10- 7-18)22-13-11-21(12-14-22 )19-4-2-1-3-5-19/h1-7,9-1 4,23H,8,15-17H2,(H2,27,32 )(H,28,29)(H,30,31)/t23-/ m0/s1; KNOYHJOPRUTPSQ-QHCPKHFHSA-N |
O=C(O)CCC(C(=O)N)NC(=O)CCc1ccc(cc1)c3ccc (c2ccccc2)cc3; c1ccc(cc1)c2ccc(cc2)c3ccc (cc3)CCC(=O)NC(CCC(=O)O)C(=O)N; NC(=O)[C @H](CCC(O)=O)NC(=O)CCc1ccc(cc1)c2ccc(cc2 )c3ccccc3; c1ccc(cc1)c2ccc(cc2)c3ccc(cc3 )CCC(=O)N[C@@H](CCC(=O)O)C(=O)N; NC(=O)[ CH](CCC(O)=O)NC(=O)CCc1ccc(cc1)c2ccc(cc2 )c3ccccc3 |
N~2~-[3-(1,1':4',1''-terphenyl-4-yl)propanoyl]-L-alpha-glutamine |
| 23049 | E3Q | 5 | C27 H34 N2 O4 | InChI=1S/C27H34N2O4/c1-27 (2)25(28-29(26(27)30)21-1 2-7-5-6-8-13-21)19-15-16- 23(32-4)24(17-19)33-18-20 -11-9-10-14-22(20)31-3/h9 -11,14-17,21H,5-8,12-13,1 8H2,1-4H3; KQFIOHKLWWEPIB-UHFFFAOYSA-N |
COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCCCCC4) C(=O)C3(C)C; CC1(C(=NN(C1=O)C2CCCCCC2)c3 ccc(c(c3)OCc4ccccc4OC)OC)C |
1-cycloheptyl-3-{4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl}-4,4-dimethyl-4,5-dihydro- 1H-pyrazol-5-one |
| 23050 | E3R | 2 | C25 H37 N O3 | InChI=1S/C25H37NO3/c1-24( 2,11-7-5-6-8-12-26)18-14- 21(28)23-19-13-17(16-27)9 -10-20(19)25(3,4)29-22(23 )15-18/h14-15,17,19-20,27 -28H,5-11,13,16H2,1-4H3/t 17-,19-,20-/m1/s1; FTYAKKNPQHUECV-MISYRCLQSA-N |
CC1([C@@H]2CC[C@H](C[C@H]2c3c(cc(cc3O1)C (C)(C)CCCCCC#N)O)CO)C; CC(C)(CCCCCC#N)c1 cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3C(C)(C)O c2c1; CC(C)(CCCCCC#N)c1cc(O)c2[CH]3C[CH] (CO)CC[CH]3C(C)(C)Oc2c1; CC1(C2CCC(CC2c3 c(cc(cc3O1)C(C)(C)CCCCCC#N)O)CO)C |
7-[(6aR,9R,10aR)-1-Hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-3-yl]- 7-methyloctanenitrile |
| 23051 | E3S CHEMBL4061503 |
2 | C26 H28 F N3 O5 | InChI=1S/C26H28FN3O5/c1-2 6(2,3)20-8-5-16(12-21(20) 27)28-25(33)24-19-7-6-17( 34-4)11-15(19)9-10-30(24) 23(32)14-18-13-22(31)29-3 5-18/h5-8,11-13,24H,9-10, 14H2,1-4H3,(H,28,33)(H,29 ,31)/t24-/m1/s1; GSZJCGDGBYIJKI-XMMPIXPASA-N |
c3cc2C(C(=O)Nc1cc(c(cc1)C(C)(C)C)F)N(CCc 2cc3OC)C(CC4=CC(=O)NO4)=O; CC(C)(C)c1ccc (cc1F)NC(=O)[C@H]2c3ccc(cc3CCN2C(=O)CC4= CC(=O)NO4)OC; COc1ccc2[C@@H](N(CCc2c1)C( =O)CC3=CC(=O)NO3)C(=O)Nc4ccc(c(F)c4)C(C) (C)C; CC(C)(C)c1ccc(cc1F)NC(=O)C2c3ccc(c c3CCN2C(=O)CC4=CC(=O)NO4)OC; COc1ccc2[CH ](N(CCc2c1)C(=O)CC3=CC(=O)NO3)C(=O)Nc4cc c(c(F)c4)C(C)(C)C |
(1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide |
| 23052 | E3T CHEMBL4207490 |
4 | C26 H24 N2 O5 | InChI=1S/C26H24N2O5/c1-5- 31-23-9-8-18(16(3)29)14-2 2(23)19-11-20(25-15(2)28- 33-17(25)4)13-21(12-19)27 -26(30)24-7-6-10-32-24/h6 -14H,5H2,1-4H3,(H,27,30); WQLADCZJBORKGE-UHFFFAOYSA-N |
CCOc1ccc(cc1c2cc(cc(c2)NC(=O)c3ccco3)c4c (noc4C)C)C(=O)C; CCOc1ccc(cc1c2cc(NC(=O) c3occc3)cc(c2)c4c(C)onc4C)C(C)=O |
~{N}-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide |
| 23053 | E3U CHEMBL4778479 ZINC000018190318 |
9 | C16 H12 O6 | InChI=1S/C16H12O6/c17-10- 2-1-8-13-9-4-12(19)11(18) 3-7(9)5-16(13,21)6-22-15( 8)14(10)20/h1-4,17,19-21H ,5-6H2/t16-/m0/s1; HLUCICHZHWJHLL-INIZCTEOSA-N |
c1cc(c(c2c1C3=C4C=C(C(=O)C=C4C[C@@]3(CO2 )O)O)O)O; c1cc(c(c2c1C3=C4C=C(C(=O)C=C4C C3(CO2)O)O)O)O; Oc1ccc2c(OC[C@@]3(O)CC4= CC(=O)C(=CC4=C23)O)c1O; Oc1ccc2c(OC[C]3( O)CC4=CC(=O)C(=CC4=C23)O)c1O |
(6aR)-3,4,6a,10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,1-c]chromen-9-one |
| 23054 | E3V | 2 | C28 H30 F N3 O5 | InChI=1S/C28H30FN3O5/c1-2 8(2)8-6-16-13-18(14-20(29 )24(16)28)30-26(35)25-19- 4-5-22(37-3)31-21(19)7-9- 32(25)27(36)17-10-15(11-1 7)12-23(33)34/h4-6,8,13-1 5,17,25H,7,9-12H2,1-3H3,( H,30,35)(H,33,34)/t15-,17 +,25-/m1/s1; CJKBQJKNOQWNCA-VFHHBZAHSA-N |
COc1ccc2[CH](N(CCc2n1)C(=O)[CH]3C[CH](C3 )CC(O)=O)C(=O)Nc4cc(F)c5c(C=CC5(C)C)c4; c5cc1c(CCN(C1C(=O)Nc2cc3c(c(c2)F)C(C=C3) (C)C)C(C4CC(CC(O)=O)C4)=O)nc5OC; CC1(C=C c2c1c(cc(c2)NC(=O)C3c4ccc(nc4CCN3C(=O)C5 CC(C5)CC(=O)O)OC)F)C; COc1ccc2[C@@H](N(C Cc2n1)C(=O)[C@@H]3C[C@@H](C3)CC(O)=O)C(= O)Nc4cc(F)c5c(C=CC5(C)C)c4; CC1(C=Cc2c1c (cc(c2)NC(=O)[C@H]3c4ccc(nc4CCN3C(=O)C5C C(C5)CC(=O)O)OC)F)C |
{cis-3-[(5R)-5-[(7-fluoro-1,1-dimethyl-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridine-6(5H)-carbonyl]cyclobutyl}acetic acid |
| 23055 | E3W CHEMBL5191140 |
2 | C29 H25 N7 O6 S | InChI=1S/C29H25N7O6S/c30- 27-34-28(32-21-11-13-23(1 4-12-21)43(31,40)41)35-36 (27)29(39)33-22-9-6-19(7- 10-22)20-8-15-25(24(16-20 )26(37)38)42-17-18-4-2-1- 3-5-18/h1-16H,17H2,(H,33, 39)(H,37,38)(H2,31,40,41) (H3,30,32,34,35); KMNBCUUTUMNJGS-UHFFFAOYSA-N |
c1ccc(cc1)COc2ccc(cc2C(=O)O)c3ccc(cc3)NC (=O)n4c(nc(n4)Nc5ccc(cc5)S(=O)(=O)N)N; N c1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)Nc3 ccc(cc3)c4ccc(OCc5ccccc5)c(c4)C(O)=O; O= C(Nc1ccc(cc1)c1ccc(OCc2ccccc2)c(c1)C(=O) O)n1nc(Nc2ccc(cc2)S(N)(=O)=O)nc1N |
4'-{[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]amino}-4-(benzyloxy)[1,1'-biphenyl]-3-carboxylic acid |
| 23056 | E3X CHEMBL108967 ZINC000001706757 |
4 | C12 H15 N O | InChI=1S/C12H15NO/c1-13-8 -6-11(7-9-13)10-2-4-12(14 )5-3-10/h2-6,14H,7-9H2,1H 3; GIGCUVKCMPXMAZ-UHFFFAOYSA-N |
CN1CCC(=CC1)c2ccc(cc2)O; CN1CCC(=CC1)c2c cc(O)cc2 |
4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenol |
| 23057 | E3Y CHEMBL4102788 |
2 | C17 H15 Cl N4 O | InChI=1S/C17H15ClN4O/c1-2 3-12-6-7-14-11(10-12)4-3- 9-22(14)16-13-5-2-8-19-15 (13)20-17(18)21-16/h2,5-8 ,10H,3-4,9H2,1H3; HAZYKJFAXKILAD-UHFFFAOYSA-N |
COc1ccc2c(c1)CCCN2c3c4cccnc4nc(n3)Cl; CO c1ccc2N(CCCc2c1)c3nc(Cl)nc4ncccc34; c2(n c1ncccc1c(n2)N4c3ccc(cc3CCC4)OC)Cl |
2-chloro-4-(6-methoxy-3,4-dihydroquinolin-1(2H)-yl)pyrido[2,3-d]pyrimidine |
| 23058 | E3Z ZINC000621431644 |
1 | C19 H16 Cl N5 O | InChI=1S/C19H16ClN5O/c1-2 -17(26)22-14-9-6-10-15(11 -14)23-18-16(20)12-21-19( 25-18)24-13-7-4-3-5-8-13/ h2-12H,1H2,(H,22,26)(H2,2 1,23,24,25); SLKFAKHADUAFCQ-UHFFFAOYSA-N |
C=CC(=O)Nc1cccc(c1)Nc2c(cnc(n2)Nc3ccccc3 )Cl; Clc1cnc(Nc2ccccc2)nc1Nc3cccc(NC(=O) C=C)c3 |
~{N}-[3-[(5-chloranyl-2-phenylazanyl-pyrimidin-4-yl)amino]phenyl]prop-2-enamide |
| 23059 | E40 CHEMBL3617407 ZINC000043203256 |
4 | C28 H29 N3 O8 S | InChI=1S/C28H29N3O8S/c1-1 8(2)39-31(40(36,37)22-14- 10-20(11-15-22)19-8-12-21 (38-3)13-9-19)25(26(32)29 -35)16-17-30-27(33)23-6-4 -5-7-24(23)28(30)34/h4-15 ,18,25,35H,16-17H2,1-3H3, (H,29,32)/t25-/m1/s1; WQCXDERWRJMJQA-RUZDIDTESA-N |
COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)N(OC(C) C)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)NO; C C(C)ON(C(CCN1C(=O)c2ccccc2C1=O)C(=O)NO)S (=O)(=O)c3ccc(cc3)c4ccc(cc4)OC; CC(C)ON( [C@H](CCN1C(=O)c2ccccc2C1=O)C(=O)NO)S(=O )(=O)c3ccc(cc3)c4ccc(cc4)OC; COc1ccc(cc1 )c2ccc(cc2)[S](=O)(=O)N(OC(C)C)[CH](CCN3 C(=O)c4ccccc4C3=O)C(=O)NO; O=S(=O)(c2ccc (c1ccc(OC)cc1)cc2)N(OC(C)C)C(C(=O)NO)CCN 4C(=O)c3ccccc3C4=O |
(2R)-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-hydroxy-2-{[(4'-methoxybiphenyl-4-yl)sulfonyl](propan-2-yloxy)amino}butanamide; EN140 |
| 23060 | E41 CHEMBL1916644 ZINC000073159108 |
2 | C20 H28 N2 O4 S | InChI=1S/C20H28N2O4S/c1-1 4(2)11-12-22(19(15(3)4)20 (23)21-24)27(25,26)18-10- 9-16-7-5-6-8-17(16)13-18/ h5-10,13-15,19,24H,11-12H 2,1-4H3,(H,21,23)/t19-/m1 /s1; MRJCPNBIHXIUFQ-LJQANCHMSA-N |
CC(C)CCN([C@H](C(C)C)C(=O)NO)S(=O)(=O)c1 ccc2ccccc2c1; CC(C)CCN([C@H](C(C)C)C(=O) NO)[S](=O)(=O)c1ccc2ccccc2c1; O=C(NO)C(N (CCC(C)C)S(=O)(=O)c2ccc1c(cccc1)c2)C(C)C ; CC(C)CCN(C(C(C)C)C(=O)NO)S(=O)(=O)c1cc c2ccccc2c1; CC(C)CCN([CH](C(C)C)C(=O)NO) [S](=O)(=O)c1ccc2ccccc2c1 |
N-hydroxy-N^2^-(3-methylbutyl)-N^2^-(naphthalen-2-ylsulfonyl)-D-valinamide |
| 23061 | E42 CHEMBL3759959 ZINC000263620653 |
4 | C15 H15 N O3 | InChI=1S/C15H15NO3/c16-14 (15(18)19)8-10-3-1-4-11(7 -10)12-5-2-6-13(17)9-12/h 1-7,9,14,17H,8,16H2,(H,18 ,19)/t14-/m1/s1; KLQKIRKWYATAMF-CQSZACIVSA-N |
N[CH](Cc1cccc(c1)c2cccc(O)c2)C(O)=O; c1c (cccc1CC(C(=O)O)N)c2cccc(c2)O; c1cc(cc(c 1)c2cccc(c2)O)C[C@H](C(=O)O)N; N[C@H](Cc 1cccc(c1)c2cccc(O)c2)C(O)=O; c1cc(cc(c1) c2cccc(c2)O)CC(C(=O)O)N |
(R)-2-amino-3-(3'-hydroxybiphenyl-3-yl)propanoic acid |
| 23062 | E43 | 1 | H2 O40 W12 | InChI=1S/2HO.38O.12W/h2*1 H;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;/q2*+2;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;2*+1;; ;;;;;;;;;;; IAKIASXFNLIQLH-UHFFFAOYSA-N |
O=[W]1234O[W]567(=O)O[W]89%10(=O)O[W]%11 %12(=O)(O1)O[W]%13(=O)(O8)(O[W]%14%15%16 (=O)O[W]%17(=O)(O2)(O%11)O[W]%18(=O)(O[W ](=O)(O3)(O5)(O[W]%19%20(=O)(O[W]%21(=O) (O6)(O9)O[W](=O)(O%13)(O%14)(O%19)[OH++] %20%21)O%18)[O+]47)(O%15)[OH++]%16%17)[O +]%10%12; O=[W]1234O[W]567(=O)[OH+2]1[W] 8(=O)(O2)(O5)O[W]912(=O)O[W]5%10(=O)(O3) [O+]9[W]3(=O)(O5)(O1)O[W]159(=O)O[W]%11( =O)(O4)(O%10)[OH+2]1[W](=O)(O%11)(O6)(O5 )O[W]14(=O)(O7)O[W]5(=O)(O8)(O2)[O+]1[W] (=O)(O9)(O4)(O5)O3 |
12-POLYTUNGSTATE |
| 23063 | E44 CHEMBL4067605 |
2 | C17 H15 Cl N4 O | InChI=1S/C17H15ClN4O/c1-2 3-12-6-7-14-11(10-12)4-3- 9-22(14)16-15-13(5-2-8-19 -15)20-17(18)21-16/h2,5-8 ,10H,3-4,9H2,1H3; QDLGKFNCVHBEOQ-UHFFFAOYSA-N |
c2(Cl)nc1cccnc1c(n2)N4c3ccc(cc3CCC4)OC; COc1ccc2c(c1)CCCN2c3c4c(cccn4)nc(n3)Cl; COc1ccc2N(CCCc2c1)c3nc(Cl)nc4cccnc34 |
2-chloro-4-(6-methoxy-3,4-dihydroquinolin-1(2H)-yl)pyrido[3,2-d]pyrimidine |
| 23064 | E45 ZINC000002506755 |
1 | C5 H9 N3 S | InChI=1S/C5H9N3S/c1-3(2)4 -7-5(6)9-8-4/h3H,1-2H3,(H 2,6,7,8); LSGLMPMOLFSULL-UHFFFAOYSA-N |
CC(C)c1nsc(N)n1; CC(C)c1nc(sn1)N | 3-propan-2-yl-1,2,4-thiadiazol-5-amine |
| 23065 | E46 CHEMBL1952113 ZINC000073293825 |
1 | C18 H19 F3 N6 O | InChI=1S/C18H19F3N6O/c19- 18(20,21)28-14-3-1-2-13(1 0-14)27-17-15(25-26-27)4- 5-16(24-17)23-11-12-6-8-2 2-9-7-12/h1-5,10,12,22H,6 -9,11H2,(H,23,24); OZAALIWIRMBCOR-UHFFFAOYSA-N |
FC(F)(F)Oc1cccc(c1)n2nnc3ccc(NCC4CCNCC4) nc23; FC(F)(F)Oc1cccc(c1)n3nnc2ccc(nc23) NCC4CCNCC4; c1cc(cc(c1)OC(F)(F)F)n2c3c(c cc(n3)NCC4CCNCC4)nn2 |
N-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyloxy)phenyl]-[1,2,3]triazolo[4,5-b]pyridin-5-amine |
| 23066 | E47 | 1 | C17 H16 N4 O3 | InChI=1S/C17H16N4O3/c22-9 -12-7-11(1-2-14(12)23)13- 8-18-16-15(13)17(20-10-19 -16)21-3-5-24-6-4-21/h1-2 ,7-10,23H,3-6H2,(H,18,19, 20); OPQSSAIBYNXUAR-UHFFFAOYSA-N |
c1cc(c(cc1c2c[nH]c3c2c(ncn3)N4CCOCC4)C=O )O; Oc1ccc(cc1C=O)c2c[nH]c3ncnc(N4CCOCC4 )c23 |
5-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-oxidanyl-benzaldehyde |
| 23067 | E48 | 1 | C21 H26 N6 O6 | InChI=1S/C21H26N6O6/c1-19 (2)30-13-7-29-21(15(14(13 )31-19)32-20(3,4)33-21)8- 23-18-25-11-5-9-10(6-12(1 1)26-18)24-17(22)27-16(9) 28/h5-6,13-15H,7-8H2,1-4H 3,(H2,23,25,26)(H3,22,24, 27,28)/t13-,14-,15+,21+/m 1/s1; DBANTQMQBSPBCW-MBIULKOWSA-N |
CC1(OC2COC3(C(C2O1)OC(O3)(C)C)CNc4[nH]c5 cc6c(cc5n4)C(=O)NC(=N6)N)C; CC1(O[C@@H]2 CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)CNc4 [nH]c5cc6c(cc5n4)C(=O)NC(=N6)N)C; CC1(C) O[CH]2CO[C]3(CNc4[nH]c5cc6N=C(N)NC(=O)c6 cc5n4)OC(C)(C)O[CH]3[CH]2O1; CC1(C)O[C@@ H]2CO[C@@]3(CNc4[nH]c5cc6N=C(N)NC(=O)c6c c5n4)OC(C)(C)O[C@H]3[C@@H]2O1 |
6-azanyl-2-[[(1~{R},2~{S},6~{S},9~{R})-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methylamino]-3,7-dihydroimidazo[4,5-g]quinazolin-8-one |
| 23068 | E49 CHEMBL2010997 ZINC000084602494 |
1 | C14 H14 Cl N3 O3 S2 | InChI=1S/C14H14ClN3O3S2/c 1-8-5-9(2)18-14(17-8)22-7 -12(19)10-3-4-11(15)13(6- 10)23(16,20)21/h3-6H,7H2, 1-2H3,(H2,16,20,21); GMUOUKSISIODEJ-UHFFFAOYSA-N |
Cc1cc(C)nc(SCC(=O)c2ccc(Cl)c(c2)[S](N)(= O)=O)n1; Cc1cc(nc(n1)SCC(=O)c2ccc(c(c2)S (=O)(=O)N)Cl)C; O=S(=O)(N)c2c(Cl)ccc(C(= O)CSc1nc(cc(n1)C)C)c2 |
2-chloro-5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide |
| 23069 | E4A | 3 | C35 H43 N3 O4 | InChI=1S/C35H43N3O4/c1-23 (2)26-9-7-10-29(19-26)35( 12-13-35)37-22-33(40)32-1 7-25-8-6-11-31(16-25)42-1 5-5-4-14-36-30-20-27(24(3 )39)18-28(21-30)34(41)38- 32/h6-11,16,18-21,23,32-3 3,36-37,40H,4-5,12-15,17, 22H2,1-3H3,(H,38,41)/t32- ,33+/m0/s1; LUJWXMKDHHFLOK-JHOUSYSJSA-N |
CC(C)c1cccc(c1)C2(CC2)NCC(C3Cc4cccc(c4)O CCCCNc5cc(cc(c5)C(=O)C)C(=O)N3)O; CC(C)c 1cccc(c1)C2(CC2)NC[C@@H](O)[C@@H]3Cc4ccc c(OCCCCNc5cc(cc(c5)C(=O)N3)C(C)=O)c4; CC (C)c1cccc(c1)C2(CC2)NC[CH](O)[CH]3Cc4ccc c(OCCCCNc5cc(cc(c5)C(=O)N3)C(C)=O)c4; CC (C)c1cccc(c1)C2(CC2)NC[C@H]([C@@H]3Cc4cc cc(c4)OCCCCNc5cc(cc(c5)C(=O)C)C(=O)N3)O; C2(Cc3cc(OCCCCNc1cc(cc(c1)C(C)=O)C(N2)= O)ccc3)C(CNC4(CC4)c5cc(ccc5)C(C)C)O |
(4S)-19-acetyl-4-[(1R)-1-hydroxy-2-({1-[3-(propan-2-yl)phenyl]cyclopropyl}amino)ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one |
| 23070 | E4B CHEMBL15841 DB13628 ZINC000000001392 |
1 | C9 H10 O3 | InChI=1S/C9H10O3/c1-2-12- 9(11)7-3-5-8(10)6-4-7/h3- 6,10H,2H2,1H3; NUVBSKCKDOMJSU-UHFFFAOYSA-N |
O=C(OCC)c1ccc(O)cc1; CCOC(=O)c1ccc(cc1)O ; CCOC(=O)c1ccc(O)cc1 |
ethyl 4-hydroxybenzoate; Ethyl p-hydroxybenzoate |
| 23071 | E4C | 4 | C22 H30 N6 O | InChI=1S/C22H30N6O/c1-22( 2,3)17-9-7-16(8-10-17)14- 23-20-25-21-24-18(13-19(2 9)28(21)26-20)15-27-11-5- 4-6-12-27/h7-10H,4-6,11-1 5H2,1-3H3,(H,23,26); OMZHFYCGCCKSTE-UHFFFAOYSA-N |
CC(C)(C)c1ccc(cc1)CNc1nc2N=C(CC(=O)n2n1) CN1CCCCC1; CC(C)(C)c1ccc(cc1)CNc2nc3n(n2 )C(=O)CC(=N3)CN4CCCCC4; CC(C)(C)c1ccc(CN c2nn3C(=O)CC(=Nc3n2)CN4CCCCC4)cc1 |
(8S)-2-{[(4-tert-butylphenyl)methyl]amino}-5-[(piperidin-1-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one |
| 23072 | E4D CHEMBL304552 DB03742 ZINC000003949855 |
1 | C27 H29 N O4 S | InChI=1S/C27H29NO4S/c29-2 1-8-4-20(5-9-21)27-26(32- 24-13-10-22(30)18-25(24)3 3-27)19-6-11-23(12-7-19)3 1-17-16-28-14-2-1-3-15-28 /h4-13,18,26-27,29-30H,1- 3,14-17H2/t26-,27+/m0/s1; TWZNCTCQAGRUGQ-RRPNLBNLSA-N |
c1cc(ccc1C2C(Oc3ccc(cc3S2)O)c4ccc(cc4)OC CN5CCCCC5)O; Oc1ccc(cc1)[CH]2Sc3cc(O)ccc 3O[CH]2c4ccc(OCCN5CCCCC5)cc4; c1cc(ccc1[ C@@H]2[C@@H](Oc3ccc(cc3S2)O)c4ccc(cc4)OC CN5CCCCC5)O; Oc1ccc(cc1)[C@H]2Sc3cc(O)cc c3O[C@H]2c4ccc(OCCN5CCCCC5)cc4; O2c5c(SC (c1ccc(O)cc1)C2c4ccc(OCCN3CCCCC3)cc4)cc( O)cc5 |
(2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3-DIHYDRO-3-(4-HYDROXYPHENYL)BENZO[B][1,4]OXATHIIN-6-OL; COMPOUND 4-D |
| 23073 | E4E | 1 | C15 H18 N6 O5 | InChI=1S/C15H18N6O5/c1-25 -13-11(23)10(22)9(26-13)4 -17-15-19-7-2-5-6(3-8(7)2 0-15)18-14(16)21-12(5)24/ h2-3,9-11,13,22-23H,4H2,1 H3,(H2,17,19,20)(H3,16,18 ,21,24)/t9-,10-,11-,13-/m 1/s1; ORQGUYZIZOFXKV-PRULPYPASA-N |
COC1C(C(C(O1)CNc2[nH]c3cc4c(cc3n2)C(=O)N C(=N4)N)O)O; CO[C@H]1[C@@H]([C@@H]([C@H] (O1)CNc2[nH]c3cc4c(cc3n2)C(=O)NC(=N4)N)O )O; CO[CH]1O[CH](CNc2[nH]c3cc4N=C(N)NC(= O)c4cc3n2)[CH](O)[CH]1O; CO[C@@H]1O[C@H] (CNc2[nH]c3cc4N=C(N)NC(=O)c4cc3n2)[C@@H] (O)[C@H]1O |
6-azanyl-2-[[(2~{R},3~{S},4~{R},5~{R})-5-methoxy-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-3,7-dihydroimidazo[4,5-g]quinazolin-8-one |
| 23074 | E4F ZINC000095920904 |
4 | C23 H26 N2 O5 | InChI=1S/C23H26N2O5/c24-1 0-4-3-7-20(26)25-18-12-14 -5-1-2-6-16(14)17(18)11-1 5-8-9-19-22(30-13-29-19)2 1(15)23(27)28/h1-2,5-6,8- 9,17-18H,3-4,7,10-13,24H2 ,(H,25,26)(H,27,28)/t17-, 18+/m1/s1; OWTQVNFBKGWMJL-MSOLQXFVSA-N |
c1ccc2c(c1)C[C@@H]([C@@H]2Cc3ccc4c(c3C(= O)O)OCO4)NC(=O)CCCCN; NCCCCC(=O)N[CH]1Cc 2ccccc2[CH]1Cc3ccc4OCOc4c3C(O)=O; c1ccc2 c(c1)CC(C2Cc3ccc4c(c3C(=O)O)OCO4)NC(=O)C CCCN; NCCCCC(=O)N[C@H]1Cc2ccccc2[C@H]1Cc 3ccc4OCOc4c3C(O)=O; O=C(NC2Cc1ccccc1C2Cc 3ccc4OCOc4c3C(=O)O)CCCCN |
5-[[(1R,2S)-2-(5-azanylpentanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid |
| 23075 | E4G | 3 | C34 H42 N2 O6 | InChI=1S/C34H42N2O6/c1-23 (2)27-10-6-9-26(14-27)20- 35-21-33(38)32-16-25-8-7- 11-29(15-25)40-12-4-5-13- 41-30-17-28(34(39)36-32)1 8-31(19-30)42-22-24(3)37/ h6-11,14-15,17-19,23,32-3 3,35,38H,4-5,12-13,16,20- 22H2,1-3H3,(H,36,39)/t32- ,33+/m0/s1; MKUSLLRHQBCOIB-JHOUSYSJSA-N |
CC(C)c1cccc(c1)CNC[C@H]([C@@H]2Cc3cccc(c 3)OCCCCOc4cc(cc(c4)OCC(=O)C)C(=O)N2)O; C C(C)c1cccc(CNC[CH](O)[CH]2Cc3cccc(OCCCCO c4cc(OCC(C)=O)cc(c4)C(=O)N2)c3)c1; CC(C) c1cccc(CNC[C@@H](O)[C@@H]2Cc3cccc(OCCCCO c4cc(OCC(C)=O)cc(c4)C(=O)N2)c3)c1; CC(C) c1cccc(c1)CNCC(C2Cc3cccc(c3)OCCCCOc4cc(c c(c4)OCC(=O)C)C(=O)N2)O; C2(Cc3cc(OCCCCO c1cc(cc(c1)OCC(C)=O)C(N2)=O)ccc3)C(CNCc4 cc(ccc4)C(C)C)O |
(4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one |
| 23076 | E4H DB07703 |
4 | C17 H28 O4 | InChI=1S/C17H28O4/c1-6-15 -10(2)7-8-14(18)11(3)9-12 (4)16(19)13(5)17(20)21-15 /h7-8,10-13,15-16,19H,6,9 H2,1-5H3/b8-7+/t10-,11-,1 2+,13-,15-,16+/m1/s1; NZUJVBSYQXETNF-PQWITYJESA-N |
CCC1C(C=CC(=O)C(CC(C(C(C(=O)O1)C)O)C)C)C ; CC[C@@H]1[C@@H](\C=C\C(=O)[C@@H](C[C@@ H]([C@@H]([C@H](C(=O)O1)C)O)C)C)C; CC[CH ]1OC(=O)[CH](C)[CH](O)[CH](C)C[CH](C)C(= O)C=C[CH]1C; O=C1OC(C(C=CC(=O)C(CC(C)C(O )C1C)C)C)CC; CC[C@H]1OC(=O)[C@H](C)[C@@H ](O)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C |
(3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-4-HYDROXY-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE |
| 23077 | E4I ZINC000001038936 |
2 | C4 H7 N3 O2 S | InChI=1S/C4H7N3O2S/c1-7-2 -4(6-3-7)10(5,8)9/h2-3H,1 H3,(H2,5,8,9); QBJSSOBNVYDCDQ-UHFFFAOYSA-N |
Cn1cc(nc1)S(=O)(=O)N; Cn1cnc(c1)[S](N)(= O)=O |
1-methylimidazole-4-sulfonamide |
| 23078 | E4J | 3 | C28 H42 N4 O4 | InChI=1S/C28H42N4O4/c1-5- 7-14-29-25-18-22(19-26(32 -25)36-4)28(35)31-23(17-2 1-12-10-9-11-13-21)24(33) 16-20(3)27(34)30-15-8-6-2 /h9-13,18-20,23-24,33H,5- 8,14-17H2,1-4H3,(H,29,32) (H,30,34)(H,31,35)/t20-,2 3+,24+/m1/s1; XXAQWIHKXZOYLW-QDSKXPNFSA-N |
CCCCNc1cc(cc(n1)OC)C(=O)N[C@@H](Cc2ccccc 2)[C@H](C[C@@H](C)C(=O)NCCCC)O; CCCCNC(= O)[CH](C)C[CH](O)[CH](Cc1ccccc1)NC(=O)c2 cc(NCCCC)nc(OC)c2; CCCCNc1cc(cc(n1)OC)C( =O)NC(Cc2ccccc2)C(CC(C)C(=O)NCCCC)O; C(C c1ccccc1)(NC(c2cc(NCCCC)nc(c2)OC)=O)C(O) CC(C(NCCCC)=O)C; CCCCNC(=O)[C@H](C)C[C@H ](O)[C@H](Cc1ccccc1)NC(=O)c2cc(NCCCC)nc( OC)c2 |
2-(butylamino)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-methoxypyridine-4-carboxamide |
| 23079 | E4K CHEMBL5200558 |
4 | C29 H29 N O3 | InChI=1S/C29H29NO3/c1-19- 9-2-4-12-21(19)23-14-7-15 -24-25(28(29(31)32)30-27( 23)24)16-8-18-33-26-17-6- 11-20-10-3-5-13-22(20)26/ h2,4,6-7,9,11-12,14-15,17 ,30H,3,5,8,10,13,16,18H2, 1H3,(H,31,32); XMMADTDLICKLMQ-UHFFFAOYSA-N |
Cc1ccccc1c2cccc3c2[nH]c(c3CCCOc4cccc5c4C CCC5)C(=O)O; Cc1ccccc1c2cccc3c(CCCOc4ccc c5CCCCc45)c([nH]c23)C(O)=O |
7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1~{H}-indole-2-carboxylic acid |
| 23080 | E4L CHEMBL1221517 ZINC000043200202 |
1 | C18 H26 O5 | InChI=1S/C18H26O5/c1-3-5- 6-7-8-9-15(20)18-13(11-17 (22)23-4-2)10-14(19)12-16 (18)21/h10,12,19,21H,3-9, 11H2,1-2H3; UVVWQQKSNZLUQA-UHFFFAOYSA-N |
CCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCC; CCC CCCCC(=O)c1c(cc(cc1O)O)CC(=O)OCC |
ethyl 2-[2-octanoyl-3,5-bis(oxidanyl)phenyl]ethanoate; ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate |
| 23081 | E4M ZINC000087493138 |
30 | C31 H44 N6 O16 P | InChI=1S/C31H43N6O16P/c1- 13-22-14(2)36(12-37(22)23 -27(33-13)34-31(32)35-28( 23)45)16-5-3-15(4-6-16)9- 17(38)24(42)18(39)10-50-3 0-26(44)25(43)20(52-30)11 -51-54(48,49)53-19(29(46) 47)7-8-21(40)41/h3-6,12-1 4,17-20,22,24-26,30,38-39 ,42-44H,7-11H2,1-2H3,(H6- ,32,33,34,35,40,41,45,46, 47,48,49)/p+1/t13-,14+,17 -,18+,19-,20+,22+,24-,25+ ,26+,30-/m0/s1; RANKJVUGLXUXOL-CAFBYHECSA-O |
C[C@@H]1NC2=C(C(=O)NC(=N2)N)[N+]3=CN([C@ H](C)[C@@H]13)c4ccc(C[C@H](O)[C@H](O)[C@ H](O)CO[C@H]5O[C@H](CO[P](O)(=O)O[C@@H]( CCC(O)=O)C(O)=O)[C@@H](O)[C@H]5O)cc4; O= C4C=5[N+]3=CN(c1ccc(cc1)CC(O)C(O)C(O)COC 2OC(C(O)C2O)COP(=O)(OC(C(=O)O)CCC(=O)O)O )C(C)C3C(NC=5N=C(N)N4)C; C[CH]1NC2=C(C(= O)NC(=N2)N)[N+]3=CN([CH](C)[CH]13)c4ccc( C[CH](O)[CH](O)[CH](O)CO[CH]5O[CH](CO[P] (O)(=O)O[CH](CCC(O)=O)C(O)=O)[CH](O)[CH] 5O)cc4; CC1C2C(N(C=[N+]2C3=C(N1)N=C(NC3= O)N)c4ccc(cc4)CC(C(C(COC5C(C(C(O5)COP(=O )(O)OC(CCC(=O)O)C(=O)O)O)O)O)O)O)C; C[C@ H]1[C@@H]2[C@H](N(C=[N+]2C3=C(N1)N=C(NC3 =O)N)c4ccc(cc4)C[C@@H]([C@@H]([C@@H](CO[ C@@H]5[C@@H]([C@@H]([C@H](O5)CO[P@](=O)( O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O)C |
|
| 23082 | E4N CHEMBL9324 DB08837 |
0 | C8 H20 N | InChI=1/C8H20N/c1-5-9(6-2 ,7-3)8-4/h5-8H2,1-4H3/q+1; CBXCPBUEXACCNR-UHFFFAOYAM |
CC[N+](CC)(CC)CC | TETRAETHYLAMMONIUM ION |
| 23083 | E4O CHEMBL4456016 |
2 | C16 H18 Cl2 N4 O3 | InChI=1S/C16H18Cl2N4O3/c1 -9(23)14(19)15(24)20-4-2- 3-5-22-8-21-13-7-12(18)11 (17)6-10(13)16(22)25/h2-3 ,6-9,14,23H,4-5,19H2,1H3, (H,20,24)/b3-2+/t9-,14+/m 1/s1; YXMAQAPNMNRQQB-XKKUMHBKSA-N |
C[C@@H](O)[C@H](N)C(=O)NC/C=C/CN1C=Nc2cc (Cl)c(Cl)cc2C1=O; CC(C(C(=O)NCC=CCN1C=Nc 2cc(c(cc2C1=O)Cl)Cl)N)O; C[C@H]([C@@H](C (=O)NC/C=C/CN1C=Nc2cc(c(cc2C1=O)Cl)Cl)N) O; C[CH](O)[CH](N)C(=O)NCC=CCN1C=Nc2cc(C l)c(Cl)cc2C1=O |
(2S,3R)-2-azanyl-N-[(E)-4-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]but-2-enyl]-3-oxidanyl-butanamide |
| 23084 | E4P CHEMBL1232448 DB03937 ZINC000032786787 |
28 | C4 H9 O7 P | InChI=1S/C4H9O7P/c5-1-3(6 )4(7)2-11-12(8,9)10/h1,3- 4,6-7H,2H2,(H2,8,9,10)/t3 -,4+/m0/s1; NGHMDNPXVRFFGS-IUYQGCFVSA-N |
C(C(C(C=O)O)O)OP(=O)(O)O; O[CH](CO[P](O) (O)=O)[CH](O)C=O; C([C@H]([C@H](C=O)O)O) OP(=O)(O)O; O=P(O)(O)OCC(O)C(O)C=O; O[C@ H](CO[P](O)(O)=O)[C@@H](O)C=O |
ERYTHOSE-4-PHOSPHATE |
| 23085 | E4Q CHEMBL4443085 |
2 | C34 H35 N5 O3 S | InChI=1S/C34H35N5O3S/c1-2 1-18-24(36-38(21)3)19-43- 20-29-31(22(2)39(4)37-29) 28-14-8-13-26-27(33(34(40 )41)35-32(26)28)15-9-17-4 2-30-16-7-11-23-10-5-6-12 -25(23)30/h5-8,10-14,16,1 8,35H,9,15,17,19-20H2,1-4 H3,(H,40,41); GMZVNHFKWDLAJN-UHFFFAOYSA-N |
Cn1nc(CSCc2nn(C)c(C)c2c3cccc4c(CCCOc5ccc c6ccccc56)c([nH]c34)C(O)=O)cc1C; Cc1cc(n n1C)CSCc2c(c(n(n2)C)C)c3cccc4c3[nH]c(c4C CCOc5cccc6c5cccc6)C(=O)O |
7-[3-[(1,5-dimethylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid |
| 23086 | E4R CHEMBL2068971 DB12350 ZINC000003802462 |
2 | C23 H34 O4 | InChI=1S/C23H34O4/c1-20-8 -5-17(24)13-15(20)3-4-19- 18(20)6-9-21(2)22(25,10-1 1-23(19,21)26)16-7-12-27- 14-16/h7,12,14-15,17-19,2 4-26H,3-6,8-11,13H2,1-2H3 /t15-,17+,18+,19-,20+,21- ,22+,23+/m1/s1; AEAPORIZZWBIEX-DTBDINHYSA-N |
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C C[C@]4([C@@]3(CC[C@@]4(c5ccoc5)O)O)C)O; C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2 CC[C@@]4(C)[C@]3(O)CC[C@]4(O)c5cocc5; C[ C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C) [C]3(O)CC[C]4(O)c5cocc5; CC12CCC(CC1CCC3 C2CCC4(C3(CCC4(c5ccoc5)O)O)C)O |
(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol; Rostafuroxin |
| 23087 | E4S ZINC000144874408 |
2 | C29 H27 F N6 O4 S | InChI=1S/C29H27FN6O4S/c1- 39-28-27(41(37,38)34-24-5 -3-2-4-23(24)30)17-20(18- 32-28)19-6-11-25-26(16-19 )36(29(31)33-25)22-9-7-21 (8-10-22)35-12-14-40-15-1 3-35/h2-11,16-18,34H,12-1 5H2,1H3,(H2,31,33); AJOGHKUZDLYXKS-UHFFFAOYSA-N |
COc1c(cc(cn1)c2ccc3c(c2)n(c(n3)N)c4ccc(c c4)N5CCOCC5)S(=O)(=O)Nc6ccccc6F; COc1ncc (cc1[S](=O)(=O)Nc2ccccc2F)c3ccc4nc(N)n(c 5ccc(cc5)N6CCOCC6)c4c3; COc2c(S(Nc1c(ccc c1)F)(=O)=O)cc(cn2)c3cc4c(cc3)nc(n4c5ccc (cc5)N6CCOCC6)N |
5-{2-amino-1-[4-(morpholin-4-yl)phenyl]-1H-benzimidazol-6-yl}-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide |
| 23088 | E4T | 1 | C7 H14 O4 | InChI=1S/C7H14O4/c1-5-2-6 (8,9)4-7(10,11)3-5/h5,8-1 1H,2-4H2,1H3; KRXGBFOGDIQPEG-UHFFFAOYSA-N |
CC1CC(O)(O)CC(O)(O)C1; CC1CC(CC(C1)(O)O) (O)O |
5-methylcyclohexane-1,1,3,3-tetrol |
| 23089 | E4U CHEMBL4446834 |
14 | C23 H26 B Cl2 N3 O4 | InChI=1S/C23H26BCl2N3O4/c 1-13(2)9-21(24(32)33)29-2 3(31)20(10-14-12-27-19-6- 4-3-5-16(14)19)28-22(30)1 7-11-15(25)7-8-18(17)26/h 3-8,11-13,20-21,27,32-33H ,9-10H2,1-2H3,(H,28,30)(H ,29,31)/t20-,21-/m0/s1; OIYFPOOZLADOLC-SFTDATJTSA-N |
B(C(CC(C)C)NC(=O)C(Cc1c[nH]c2c1cccc2)NC( =O)c3cc(ccc3Cl)Cl)(O)O; B([C@H](CC(C)C)N C(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)c3cc( ccc3Cl)Cl)(O)O; CC(C)C[C@H](NC(=O)[C@H]( Cc1c[nH]c2ccccc12)NC(=O)c3cc(Cl)ccc3Cl)B (O)O; CC(C)C[CH](NC(=O)[CH](Cc1c[nH]c2cc ccc12)NC(=O)c3cc(Cl)ccc3Cl)B(O)O |
[(1~{R})-1-[[(2~{S})-2-[[2,5-bis(chloranyl)phenyl]carbonylamino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-methyl-butyl]boronic acid |
| 23090 | E4V ZINC000072148604 |
1 | C11 H10 N6 | InChI=1S/C11H10N6/c12-9-3 -7(6-1-2-14-11(6)17-9)8-4 -16-10(13)5-15-8/h1-5H,(H 2,13,16)(H3,12,14,17); RYQGSVCSEHEBHC-UHFFFAOYSA-N |
c1c[nH]c2c1c(cc(n2)N)c3cnc(cn3)N; Nc1cnc (cn1)c2cc(N)nc3[nH]ccc23; n1ccc2c1nc(cc2 c3cnc(cn3)N)N |
4-(5-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine |
| 23091 | E4W CHEMBL4297482 DB14792 |
1 | C35 H34 Cl N5 O3 S2 | InChI=1S/C35H34ClN5O3S2/c 1-20-31-29(38-40(20)3)19- 45-17-22-15-23(41(4)37-22 )18-46-24-14-21-8-5-6-9-2 5(21)30(16-24)44-13-7-10- 26-27-11-12-28(36)32(31)3 3(27)39(2)34(26)35(42)43/ h5-6,8-9,11-12,14-16H,7,1 0,13,17-19H2,1-4H3,(H,42, 43); KBQCEQAXHPIRTF-UHFFFAOYSA-N |
Cc1c-2c(nn1C)CSCc3cc(n(n3)C)CSc4cc5ccccc 5c(c4)OCCCc6c7ccc(c2c7n(c6C(=O)O)C)Cl; C n1nc2CSCc3cc(CSc4cc(OCCCc5c6ccc(Cl)c(c6n (C)c5C(O)=O)c2c1C)c7ccccc7c4)n(C)n3 |
AZD5991 |
| 23092 | E4X | 2 | C21 H18 Br N3 O4 S | InChI=1S/C21H18BrN3O4S/c1 -13(17-8-4-6-14-5-2-3-7-1 8(14)17)19(20-23-24-21(26 )29-20)25-30(27,28)16-11- 9-15(22)10-12-16/h2-13,19 ,25H,1H3,(H,24,26)/t13-,1 9+/m1/s1; RXRDLPNXTGZSLC-YJYMSZOUSA-N |
C[CH]([CH](N[S](=O)(=O)c1ccc(Br)cc1)C2=N NC(=O)O2)c3cccc4ccccc34; CC(c1cccc2c1ccc c2)C(C3=NNC(=O)O3)NS(=O)(=O)c4ccc(cc4)Br ; C[C@@H]([C@H](N[S](=O)(=O)c1ccc(Br)cc1 )C2=NNC(=O)O2)c3cccc4ccccc34; C[C@H](c1c ccc2c1cccc2)[C@@H](C3=NNC(=O)O3)NS(=O)(= O)c4ccc(cc4)Br |
4-bromo-N-((1S,2R)-2-(naphthalen-1-yl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)benzenesulfonamide |
| 23093 | E4Y | 3 | C30 H49 N3 O5 | InChI=1S/C30H49N3O5/c1-6- 9-14-31-28(35)22(5)17-27( 34)26-16-21(4)13-11-10-12 -15-33(7-2)30(37)24-18-23 (29(36)32-26)19-25(20-24) 38-8-3/h18-22,26-27,34H,6 -17H2,1-5H3,(H,31,35)(H,3 2,36)/t21-,22-,26+,27+/m1 /s1; SQQOMEGTQPPAAA-SZUBIPLGSA-N |
CCCCNC(=O)[C@H](C)C[C@@H]([C@@H]1C[C@@H] (CCCCCN(C(=O)c2cc(cc(c2)OCC)C(=O)N1)CC)C )O; CCCCNC(=O)[CH](C)C[CH](O)[CH]1C[CH]( C)CCCCCN(CC)C(=O)c2cc(OCC)cc(c2)C(=O)N1; CCCCNC(=O)C(C)CC(C1CC(CCCCCN(C(=O)c2cc( cc(c2)OCC)C(=O)N1)CC)C)O; C2(CC(CCCCCN(C (=O)c1cc(cc(c1)OCC)C(N2)=O)CC)C)C(O)CC(C )C(NCCCC)=O; CCCCNC(=O)[C@H](C)C[C@H](O) [C@@H]1C[C@H](C)CCCCCN(CC)C(=O)c2cc(OCC) cc(c2)C(=O)N1 |
(2R,4S)-N-butyl-4-[(4S,6R)-16-ethoxy-12-ethyl-6-methyl-2,13-dioxo-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-trien-4-yl]-4-hydroxy-2-methylbutanamide |
| 23094 | E4Z CHEMBL4297215 DB15675 |
25 | C24 H19 F2 N3 O4 S | InChI=1S/C24H19F2N3O4S/c2 5-16-6-5-13-15(20(16)26)1 2-34-18-4-2-1-3-14(18)21( 13)29-19-11-33-10-9-27(19 )24(32)22-23(31)17(30)7-8 -28(22)29/h1-8,19,21,31H, 9-12H2/t19-,21+/m1/s1; FIDLLEYNNRGVFR-CTNGQTDRSA-N |
c1ccc2c(c1)C(c3ccc(c(c3CS2)F)F)N4C5COCCN 5C(=O)C6=C(C(=O)C=CN64)O; OC1=C2N(C=CC1= O)N([C@@H]3COCCN3C2=O)[C@H]4c5ccc(F)c(F) c5CSc6ccccc46; c1ccc2c(c1)[C@H](c3ccc(c( c3CS2)F)F)N4[C@@H]5COCCN5C(=O)C6=C(C(=O) C=CN64)O; OC1=C2N(C=CC1=O)N([CH]3COCCN3C 2=O)[CH]4c5ccc(F)c(F)c5CSc6ccccc46 |
Baloxavir acid |
| 23095 | E50 CHEMBL2010999 ZINC000084632709 |
1 | C14 H14 Cl N3 O3 S2 | InChI=1S/C14H14ClN3O3S2/c 1-2-9-6-17-14(18-7-9)22-8 -12(19)10-3-4-11(15)13(5- 10)23(16,20)21/h3-7H,2,8H 2,1H3,(H2,16,20,21); SAVHXXXMJJLUJH-UHFFFAOYSA-N |
CCc1cnc(nc1)SCC(=O)c2ccc(c(c2)S(=O)(=O)N )Cl; O=S(=O)(N)c2c(Cl)ccc(C(=O)CSc1ncc(c n1)CC)c2; CCc1cnc(SCC(=O)c2ccc(Cl)c(c2)[ S](N)(=O)=O)nc1 |
2-chloro-5-{[(5-ethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide |
| 23096 | E51 | 3 | C26 H42 N2 O5 S | InChI=1S/C26H42N2O5S/c1-5 -6-12-27-25(30)19(3)14-24 (29)23-13-18(2)10-11-21-8 -7-9-22(15-21)17-34(32,33 )16-20(4)26(31)28-23/h7-9 ,15,18-20,23-24,29H,5-6,1 0-14,16-17H2,1-4H3,(H,27, 30)(H,28,31)/t18-,19-,20- ,23+,24+/m1/s1; RYVHNXNTYFQKLT-FSQPGOEKSA-N |
CCCCNC(=O)[C@H](C)C[C@@H]([C@@H]1C[C@@H] (CCc2cccc(c2)CS(=O)(=O)C[C@H](C(=O)N1)C) C)O; CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C [C@H](C)CCc2cccc(C[S](=O)(=O)C[C@@H](C)C (=O)N1)c2; CCCCNC(=O)[CH](C)C[CH](O)[CH] 1C[CH](C)CCc2cccc(C[S](=O)(=O)C[CH](C)C( =O)N1)c2; C1S(Cc2cc(CCC(CC(NC(C1C)=O)C(O )CC(C)C(NCCCC)=O)C)ccc2)(=O)=O; CCCCNC(= O)C(C)CC(C1CC(CCc2cccc(c2)CS(=O)(=O)CC(C (=O)N1)C)C)O |
(2R,4S)-N-butyl-4-[(5S,8S,10R)-5,10-dimethyl-3,3,6-trioxo-3lambda~6~-thia-7-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-8-yl]-4-hydroxy-2-methylbutanamide |
| 23097 | E52 | 1 | C29 H23 F N4 O7 Ru | InChI=1S/C18H10FN3O3.C10H 14NO3.CO.Ru/c1-22-17(24)1 3-10-4-7(19)6-20-15(10)16 -12(14(13)18(22)25)9-5-8( 23)2-3-11(9)21-16;1-10(6- 12,7-13)11-9(14)8-4-2-3-5 -8;1-2;/h2-6H,1H3,(H2,20, 21,23,24,25);2-5,12-13H,6 -7H2,1H3,(H,11,14);;/q;;; +1/p-1; BTJWBFJFVOXFBM-UHFFFAOYSA-M |
CC(CO)(CO)NC(=O)C12[CH]3=[CH]4[Ru]3156([ CH]4=[CH]52)(n7c8ccc(cc8c9c7c1c(c2c9C(=O )N(C2=O)C)C=C(C=[N]61)F)O)C#O; CN1C(=O)c 2c3cc(F)cnc3c4n([Ru]C5(C=CC=C5)C(=O)NC(C )(CO)CO)c6ccc(O)cc6c4c2C1=O.[C-]#[O+] |
Methylated Ruthenium Pyridocarbazole |
| 23098 | E53 | 1 | C53 H83 N O14 | InChI=1S/C53H83NO14/c1-32 -16-12-11-13-17-33(2)44(6 3-8)30-40-21-19-38(7)53(6 2,68-40)50(59)51(60)54-23 -15-14-18-41(54)52(61)67- 45(35(4)28-39-20-22-43(66 -25-24-55)46(29-39)64-9)3 1-42(56)34(3)27-37(6)48(5 8)49(65-10)47(57)36(5)26- 32/h11-13,16-17,27,32,34- 36,38-41,43-46,48-49,55,5 8,62H,14-15,18-26,28-31H2 ,1-10H3/b13-11-,16-12-,33 -17-,37-27+/t32-,34-,35+, 36-,38+,39+,40-,41-,43-,4 4-,45+,46+,48-,49-,53+/m1 /s1; HKVAMNSJSFKALM-PGYDAPRHSA-N |
CO[CH]1C[CH](CC[CH]1OCCO)C[CH](C)[CH]2CC (=O)[CH](C)C=C(C)[CH](O)[CH](OC)C(=O)[CH ](C)C[CH](C)C=CC=CC=C(C)[CH](C[CH]3CC[CH ](C)[C](O)(O3)C(=O)C(=O)N4CCCC[CH]4C(=O) O2)OC; C[C@H]1CC[C@@H]2C[C@H](/C(=C\C=C/ C=C\[C@H](C[C@H](C(=O)[C@H]([C@@H](/C(=C /[C@H](C(=O)C[C@H](OC(=O)[C@H]3CCCCN3C(= O)C(=O)[C@]1(O2)O)[C@@H](C)C[C@@H]4CC[C@ H]([C@H](C4)OC)OCCO)C)/C)O)OC)C)C)/C)OC; CO[C@H]1C[C@@H](CC[C@H]1OCCO)C[C@H](C)[ C@@H]2CC(=O)[C@H](C)\C=C(/C)[C@@H](O)[C@ H](OC)C(=O)[C@H](C)C[C@H](C)\C=C/C=C\C=C (\C)[C@@H](C[C@H]3CC[C@H](C)[C@](O)(O3)C (=O)C(=O)N4CCCC[C@@H]4C(=O)O2)OC; CC1CCC 2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)C C(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC 4CCC(C(C4)OC)OCCO)C)C)O)OC)C)C)C)OC |
Everolimus; (1S,9R,12S,15R,16E,18R,19S,21R,23S,24Z,26Z,28Z,30R,32R,35S)-12-[(2S)-1-[(1S,3S,4R)-4-(2-hydroxyethyloxy)-3-methoxy-cyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-1,18-bis(oxidanyl)-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone |
| 23099 | E55 CHEMBL501259 DB04933 |
6 | C66 H126 N2 O19 P2 | InChI=1S/C66H126N2O19P2/c 1-7-11-15-19-22-25-26-27- 28-29-30-32-34-38-42-46-5 7(70)67-60-64(82-49-47-54 (80-6)45-41-36-18-14-10-4 )62(86-88(73,74)75)56(51- 79-5)85-65(60)83-52-55-61 (72)63(81-48-43-39-35-24- 21-17-13-9-3)59(66(84-55) 87-89(76,77)78)68-58(71)5 0-53(69)44-40-37-33-31-23 -20-16-12-8-2/h25-26,54-5 6,59-66,72H,7-24,27-52H2, 1-6H3,(H,67,70)(H,68,71)( H2,73,74,75)(H2,76,77,78) /b26-25-/t54-,55-,56-,59- ,60-,61-,62-,63-,64-,65-, 66-/m1/s1; BPSMYQFMCXXNPC-MFCPCZTFSA-N |
CCCCCCCCCCCC(=O)CC(=O)NC1C(C(C(OC1OP(=O) (O)O)COC2C(C(C(C(O2)COC)OP(=O)(O)O)OCCC( CCCCCCC)OC)NC(=O)CCCCCCCCCC=CCCCCCC)O)OC CCCCCCCCC; CCCCCCCCCCCC(=O)CC(=O)N[C@H]1 [C@H](O[C@H](CO[C@@H]2O[C@H](COC)[C@@H]( O[P](O)(O)=O)[C@H](OCC[C@@H](CCCCCCC)OC) [C@H]2NC(=O)CCCCCCCCC\C=C/CCCCCC)[C@@H]( O)[C@@H]1OCCCCCCCCCC)O[P](O)(O)=O; O=P(O C1OC(C(O)C(OCCCCCCCCCC)C1NC(=O)CC(=O)CCC CCCCCCCC)COC2OC(COC)C(OP(=O)(O)O)C(OCCC( OC)CCCCCCC)C2NC(=O)CCCCCCCCC\C=C/CCCCCC) (O)O; CCCCCCCCCCCC(=O)CC(=O)N[C@@H]1[C@H ]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H ]2[C@@H]([C@H]([C@@H]([C@H](O2)COC)OP(=O )(O)O)OCC[C@@H](CCCCCCC)OC)NC(=O)CCCCCCC CC\C=C/CCCCCC)O)OCCCCCCCCCC; CCCCCCCCCCC C(=O)CC(=O)N[CH]1[CH](O[CH](CO[CH]2O[CH] (COC)[CH](O[P](O)(O)=O)[CH](OCC[CH](CCCC CCC)OC)[CH]2NC(=O)CCCCCCCCCC=CCCCCCC)[CH ](O)[CH]1OCCCCCCCCCC)O[P](O)(O)=O |
3-O-DECYL-2-DEOXY-6-O-{2-DEOXY-3-O-[(3R)-3-METHOXYDECYL]-6-O-METHYL-2-[(11Z)-OCTADEC-11-ENOYLAMINO]-4-O-PHOSPHONO-BETA-D-GLUCOPYRANOSYL}-2-[(3-OXOTETRADECANOYL)AMINO]-1-O-PHOSPHONO-ALPHA-D-GLUCOPYRANOSE; E5564; ERITORAN |
| 23100 | E56 CHEMBL4848200 |
2 | C21 H18 Cl N7 | InChI=1S/C21H18ClN7/c22-1 8-8-19-17(7-20(18)26-15-4 -5-24-11-15)21(28-27-19)1 4-10-25-29(12-14)16-3-1-2 -13(6-16)9-23/h1-3,6-8,10 ,12,15,24,26H,4-5,11H2,(H ,27,28)/t15-/m1/s1; GLHJKYCHVYCTAN-OAHLLOKOSA-N |
c1cc(cc(c1)n2cc(cn2)c3c4cc(c(cc4[nH]n3)C l)NC5CCNC5)C#N; c1cc(cc(c1)n2cc(cn2)c3c4 cc(c(cc4[nH]n3)Cl)N[C@@H]5CCNC5)C#N; Clc 1cc2[nH]nc(c3cnn(c3)c4cccc(c4)C#N)c2cc1N [CH]5CCNC5; Clc1cc2[nH]nc(c3cnn(c3)c4ccc c(c4)C#N)c2cc1N[C@@H]5CCNC5 |
3-[4-[6-chloranyl-5-[[(3R)-pyrrolidin-3-yl]amino]-1H-indazol-3-yl]pyrazol-1-yl]benzenecarbonitrile |
| 23101 | E57 ZINC000071788638 |
1 | C22 H26 Cl N5 O3 | InChI=1S/C22H26ClN5O3/c1- 3-17(11-29)26-22-25-9-13( 2)20(28-22)15-8-18(24-10- 15)21(31)27-19(12-30)14-5 -4-6-16(23)7-14/h4-10,17, 19,24,29-30H,3,11-12H2,1- 2H3,(H,27,31)(H,25,26,28) /t17-,19+/m0/s1; GFHDSVUCETUKHU-PKOBYXMFSA-N |
Clc1cccc(c1)C(NC(=O)c3cc(c2nc(ncc2C)NC(C C)CO)cn3)CO; CC[C@@H](CO)Nc1ncc(C)c(n1)c 2c[nH]c(c2)C(=O)N[C@H](CO)c3cccc(Cl)c3; CCC(CO)Nc1ncc(c(n1)c2cc([nH]c2)C(=O)NC(C O)c3cccc(c3)Cl)C; CC[CH](CO)Nc1ncc(C)c(n 1)c2c[nH]c(c2)C(=O)N[CH](CO)c3cccc(Cl)c3 ; CC[C@@H](CO)Nc1ncc(c(n1)c2cc([nH]c2)C( =O)N[C@H](CO)c3cccc(c3)Cl)C |
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-{[(2S)-1-hydroxybutan-2-yl]amino}-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide |
| 23102 | E58 | 1 | C14 H11 N O8 | InChI=1S/C14H11NO8/c1-20- 11-7-8(13(16)21-2)3-4-9(1 1)23-14(17)10-5-6-12(22-1 0)15(18)19/h3-7H,1-2H3; GPPPJBXPBOWUNP-UHFFFAOYSA-N |
COc1cc(ccc1OC(=O)c2ccc(o2)[N+](=O)[O-])C (=O)OC; COC(=O)c1ccc(OC(=O)c2oc(cc2)[N+] ([O-])=O)c(OC)c1 |
(2-methoxy-4-methoxycarbonyl-phenyl) 5-nitrofuran-2-carboxylate |
| 23103 | E59 CHEMBL2010988 ZINC000084614731 |
1 | C13 H13 N3 O4 S2 | InChI=1S/C13H13N3O4S2/c1- 8-6-12(18)16-13(15-8)21-7 -11(17)9-2-4-10(5-3-9)22( 14,19)20/h2-6H,7H2,1H3,(H 2,14,19,20)(H,15,16,18); UZGWPPSMIYIVBV-UHFFFAOYSA-N |
CC1=CC(=O)NC(=N1)SCC(=O)c2ccc(cc2)[S](N) (=O)=O; CC1=CC(=O)NC(=N1)SCC(=O)c2ccc(cc 2)S(=O)(=O)N; O=C2C=C(N=C(SCC(=O)c1ccc(c c1)S(=O)(=O)N)N2)C |
4-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide |
| 23104 | E5A | 3 | C30 H43 N3 O4 | InChI=1S/C30H43N3O4/c1-21 (2)25-12-8-11-24(16-25)19 -31-20-28(34)27-18-23-10- 9-13-26(17-23)37-15-7-5-6 -14-29(35)33(4)22(3)30(36 )32-27/h8-13,16-17,21-22, 27-28,31,34H,5-7,14-15,18 -20H2,1-4H3,(H,32,36)/t22 -,27-,28+/m0/s1; FUURZWWGPRBEOS-QLCOJLISSA-N |
CC1C(=O)NC(Cc2cccc(c2)OCCCCCC(=O)N1C)C(C NCc3cccc(c3)C(C)C)O; C[C@H]1C(=O)N[C@@H] (Cc2cccc(c2)OCCCCCC(=O)N1C)[C@@H](CNCc3c ccc(c3)C(C)C)O; C3(N(C(CCCCCOc1cc(ccc1)C C(C(CNCc2cc(ccc2)C(C)C)O)NC3=O)=O)C)C; C C(C)c1cccc(CNC[CH](O)[CH]2Cc3cccc(OCCCCC C(=O)N(C)[CH](C)C(=O)N2)c3)c1; CC(C)c1cc cc(CNC[C@@H](O)[C@@H]2Cc3cccc(OCCCCCC(=O )N(C)[C@@H](C)C(=O)N2)c3)c1 |
(10S,13S)-13-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-8,11-dione |
| 23105 | E5B | 2 | C21 H28 N6 O2 | InChI=1S/C21H28N6O2/c1-21 (2,3)16-6-4-15(5-7-16)13- 22-19-24-20-23-17(12-18(2 8)27(20)25-19)14-26-8-10- 29-11-9-26/h4-7,12H,8-11, 13-14H2,1-3H3,(H2,22,23,2 4,25); RPOXTKKWAOVEIJ-UHFFFAOYSA-N |
CC(C)(C)c1ccc(cc1)CNc2nc3n(n2)C(=O)C=C(N 3)CN4CCOCC4; CC(C)(C)c1ccc(cc1)CNc1nc2NC (CN3CCOCC3)=CC(=O)n2n1; CC(C)(C)c1ccc(CN c2nn3C(=O)C=C(CN4CCOCC4)Nc3n2)cc1 |
(8R)-2-{[(4-tert-butylphenyl)methyl]amino}-5-[(morpholin-4-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one |
| 23106 | E5C | 2 | C17 H23 N O4 | InChI=1S/C17H23NO4/c1-2-1 1-4-3-5-18(9-11)10-14-7-1 2-6-13(19)8-15(20)16(12)1 7(21)22-14/h6,8,11,14,19- 20H,2-5,7,9-10H2,1H3/t11- ,14+/m0/s1; PVQQYHLNENIZDV-SMDDNHRTSA-N |
CC[C@H]1CCCN(C1)C[C@H]2Cc3cc(cc(c3C(=O)O 2)O)O; CCC1CCCN(C1)CC2Cc3cc(cc(c3C(=O)O2 )O)O; CC[CH]1CCCN(C1)C[CH]2Cc3cc(O)cc(O) c3C(=O)O2; CC[C@H]1CCCN(C1)C[C@H]2Cc3cc( O)cc(O)c3C(=O)O2 |
(3R)-3-[[(3S)-3-ethylpiperidin-1-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one |
| 23107 | E5D | 3 | C31 H45 N3 O3 | InChI=1S/C31H45N3O3/c1-5- 34-16-8-6-7-11-23(4)17-28 (33-30(36)26-14-10-15-27( 19-26)31(34)37)29(35)21-3 2-20-24-12-9-13-25(18-24) 22(2)3/h9-10,12-15,18-19, 22-23,28-29,32,35H,5-8,11 ,16-17,20-21H2,1-4H3,(H,3 3,36)/t23-,28+,29-/m1/s1; MYMHIVTZLXPTIU-LDVROUIZSA-N |
CCN1CCCCC[CH](C)C[CH](NC(=O)c2cccc(c2)C1 =O)[CH](O)CNCc3cccc(c3)C(C)C; CCN1CCCCCC (CC(NC(=O)c2cccc(c2)C1=O)C(CNCc3cccc(c3) C(C)C)O)C; CCN1CCCCC[C@@H](C)C[C@H](NC(= O)c2cccc(c2)C1=O)[C@H](O)CNCc3cccc(c3)C( C)C; CCN1CCCCCC(C)CC(NC(c2cc(C1=O)ccc2)= O)C(CNCc3cc(ccc3)C(C)C)O; CCN1CCCCC[C@H] (C[C@H](NC(=O)c2cccc(c2)C1=O)[C@@H](CNCc 3cccc(c3)C(C)C)O)C |
(9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione |
| 23108 | E5E | 14 | C8 H12 N O3 | InChI=1S/C8H11NO3/c9-4-8( 12)5-1-2-6(10)7(11)3-5/h1 -3,8,10-12H,4,9H2/p+1/t8- /m0/s1; SFLSHLFXELFNJZ-QMMMGPOBSA-O |
c1cc(c(cc1C(C[NH3+])O)O)O; [NH3+]C[CH](O )c1ccc(O)c(O)c1; c1cc(c(cc1[C@H](C[NH3+] )O)O)O; [NH3+]C[C@H](O)c1ccc(O)c(O)c1 |
Noradrenaline |
| 23109 | E5G ZINC000098208817 |
1 | C11 H22 O7 | InChI=1S/C11H22O7/c12-4-2 -1-3-5-17-11-10(16)9(15)8 (14)7(6-13)18-11/h7-16H,1 -6H2/t7-,8-,9+,10-,11+/m1 /s1; TUXAGTBBQDBLQC-NZFPMDFQSA-N |
C(CCO)CCOC1C(C(C(C(O1)CO)O)O)O; C(CCO)CC O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO) O)O)O; OCCCCCO[CH]1O[CH](CO)[CH](O)[CH]( O)[CH]1O; OCCCCCO[C@H]1O[C@H](CO)[C@@H]( O)[C@H](O)[C@H]1O; O(CCCCCO)C1OC(C(O)C(O )C1O)CO |
5-hydroxypentyl alpha-D-glucopyranoside; 5-hydroxypentyl alpha-D-glucoside; 5-hydroxypentyl D-glucoside; 5-hydroxypentyl glucoside |
| 23110 | E5H CHEMBL4277357 |
2 | C22 H28 N2 O2 | InChI=1S/C22H28N2O2/c25-2 2(23-14-7-17-24-15-5-2-6- 16-24)18-26-21-12-10-20(1 1-13-21)19-8-3-1-4-9-19/h 1,3-4,8-13H,2,5-7,14-18H2 ,(H,23,25); IYYRFRHVGUOBGU-UHFFFAOYSA-N |
c1ccc(cc1)c2ccc(cc2)OCC(=O)NCCCN3CCCCC3; O=C(COc1ccc(cc1)c2ccccc2)NCCCN3CCCCC3 |
2-(4-phenylphenoxy)-~{N}-(3-piperidin-1-ylpropyl)ethanamide |
| 23111 | E5I | 2 | C29 H38 N2 O6 | InChI=1S/C29H38N2O6/c1-3- 15-11-17-12-19-18-5-4-6-2 3(35)30-10-9-21(33)27-28( 36)26(29(37)31-27)20(32)8 -7-16(18)13-22(34)25(19)2 4(17)14(15)2/h4,6-8,14-19 ,21,24-25,27,32-33H,3,5,9 -13H2,1-2H3,(H,30,35)(H,3 1,37)/b6-4-,8-7+,26-20-/t 14-,15+,16+,17+,18-,19+,2 1-,24+,25-,27-/m0/s1; GXFBXYRIFPTSTH-CDAWCUIISA-N |
CC[C@@H]1C[C@@H]2C[C@@H]3[C@H]4C\C=C/C(= O)NCC[C@H](O)[C@@H]5NC(=O)\C(=C(O)\C=C\[ C@@H]4CC(=O)[C@H]3[C@@H]2[C@H]1C)C5=O; C CC1CC2CC3C4CC=CC(=O)NCCC(C5C(=O)C(=C(C=C C4CC(=O)C3C2C1C)O)C(=O)N5)O; CC[C@@H]1C[ C@@H]2C[C@@H]3[C@H]4C/C=C\C(=O)NCC[C@@H] ([C@H]5C(=O)/C(=C(\C=C\[C@@H]4CC(=O)[C@H ]3[C@@H]2[C@H]1C)/O)/C(=O)N5)O; CC[CH]1C [CH]2C[CH]3[CH]4CC=CC(=O)NCC[CH](O)[CH]5 NC(=O)C(=C(O)C=C[CH]4CC(=O)[CH]3[CH]2[CH ]1C)C5=O |
(1Z,3E,5S,8R,9S,10S,11R,13R,15R,16S,18Z,24S,25S)-11-ethyl-2,24-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.09,13.08,15.05,16]octacosa-1(2),3,18-triene-7,20,27,28-tetraone; 10-Epi-maltophilin |
| 23112 | E5J CHEMBL3397300 ZINC000089630357 |
2 | C26 H34 Cl N6 O2 P | InChI=1S/C26H34ClN6O2P/c1 -32(2)18-12-14-33(15-13-1 8)19-10-11-21(23(16-19)35 -3)30-26-28-17-20(27)25(3 1-26)29-22-8-6-7-9-24(22) 36(4,5)34/h6-11,16-18H,12 -15H2,1-5H3,(H2,28,29,30, 31); OVDSPTSBIQCAIN-UHFFFAOYSA-N |
COc1cc(ccc1Nc2ncc(Cl)c(Nc3ccccc3[P](C)(C )=O)n2)N4CCC(CC4)N(C)C; C1N(CCC(N(C)C)C1 )c2ccc(c(c2)OC)Nc4nc(Nc3c(P(C)(=O)C)cccc 3)c(Cl)cn4; CN(C)C1CCN(CC1)c2ccc(c(c2)OC )Nc3ncc(c(n3)Nc4ccccc4P(=O)(C)C)Cl |
5-chloro-N~2~-{4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl}-N~4~-[2-(dimethylphosphoryl)phenyl]pyrimidine-2,4-diamine |
| 23113 | E5K CHEMBL4284619 |
2 | C26 H35 N3 O3 | InChI=1S/C26H35N3O3/c1-3- 27-16-18-28(19-17-27)23-1 2-14-29(15-13-23)26(30)20 -32-25-10-6-22(7-11-25)21 -4-8-24(31-2)9-5-21/h4-11 ,23H,3,12-20H2,1-2H3; HQHBRBVCWLKIRI-UHFFFAOYSA-N |
CCN1CCN(CC1)C2CCN(CC2)C(=O)COc3ccc(cc3)c 4ccc(OC)cc4; CCN1CCN(CC1)C2CCN(CC2)C(=O) COc3ccc(cc3)c4ccc(cc4)OC |
1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-[4-(4-methoxyphenyl)phenoxy]ethanone |
| 23114 | E5L CHEMBL22373 ZINC000008022586 |
2 | C23 H39 N O4 | InChI=1S/C23H39NO4/c1-7-8 -9-10-11-12-13-14-15-23(2 ,3)22(25)24-21-19(27-5)16 -18(26-4)17-20(21)28-6/h1 6-17H,7-15H2,1-6H3,(H,24, 25); WAFNZAURAWBNDZ-UHFFFAOYSA-N |
CCCCCCCCCCC(C)(C)C(=O)Nc1c(cc(cc1OC)OC)O C; CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)c c1OC |
2,2-dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide |
| 23115 | E5M | 2 | C15 H15 F2 N5 O2 | InChI=1S/C15H15F2N5O2/c1- 7-14(24)22(3)11-6-18-15(2 0-13(11)21(7)2)19-8-4-9(1 6)12(23)10(17)5-8/h4-7,23 H,1-3H3,(H,18,19,20)/t7-/ m0/s1; GSJOYFAUMSHIJL-ZETCQYMHSA-N |
C[CH]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N( C)C1=O; C[C@@H]1N(C)c2nc(Nc3cc(F)c(O)c(F )c3)ncc2N(C)C1=O; C[C@H]1C(=O)N(c2cnc(nc 2N1C)Nc3cc(c(c(c3)F)O)F)C; c23cnc(Nc1cc( F)c(c(c1)F)O)nc2N(C(C(N3C)=O)C)C; CC1C(= O)N(c2cnc(nc2N1C)Nc3cc(c(c(c3)F)O)F)C |
(7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7,8-trimethyl-7,8-dihydropteridin-6(5H)-one |
| 23116 | E5N ZINC000000388194 |
2 | 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-/m1 /s1; AQYCMVICBNBXNA-SCSAIBSYSA-N |
C[CH](CCC(O)=O)C(O)=O; C[C@H](CCC(O)=O)C (O)=O; C[C@H](CCC(=O)O)C(=O)O; CC(CCC(=O )O)C(=O)O |
(2~{R})-2-methylpentanedioic acid |
| 23117 | E5O | 1 | C11 H16 Br Cu N5 S | InChI=1S/C11H17N5S.BrH.Cu /c1-5-9-10(13-7-6-12-9)8( 2)14-15-11(17)16(3)4;;/h6 -7H,5H2,1-4H3,(H,15,17);1 H;/q;;+2/p-2/b14-8+;;; NRJWSXGYYTZDRJ-JPMXUBAOSA-L |
CCc1ncc[n+]2c1C(=[N+]3N=C(S[Cu@@--]23Br) N(C)C)C; CCc1c2[n+](ccn1)[Cu-2]3([N+](=C 2C)N=C(S3)N(C)C)Br; CCc1ncc[n+]2c1C(=[N+ ]3N=C(S[Cu--]23Br)N(C)C)C |
2-bromanyl-9-ethyl-~{N},~{N},7-trimethyl-3-thia-1$l^{4},5,6$l^{4},10-tetraza-2$l^{4}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),4,6,9,11-pentaen-4-amine |
| 23118 | E5P | 3 | C40 H50 N4 O4 | InChI=1S/C40H50N4O4/c1-27 (2)32-16-11-13-30(21-32)2 5-41-26-37(45)36-20-28(3) 12-7-6-10-18-44(29(4)31-1 4-8-5-9-15-31)40(47)35-23 -33(38(46)43-36)22-34(24- 35)39-42-17-19-48-39/h5,8 -9,11,13-17,19,21-24,27-2 9,36-37,41,45H,6-7,10,12, 18,20,25-26H2,1-4H3,(H,43 ,46)/t28-,29-,36+,37-/m1/ s1; WTVYZBOJEASHJM-PMKGPLEQSA-N |
C3(CC(CCCCCN(C(=O)c1cc(cc(c1)c2ncco2)C(N 3)=O)C(C)c4ccccc4)C)C(CNCc5cc(ccc5)C(C)C )O; C[CH]1CCCCCN([CH](C)c2ccccc2)C(=O)c3 cc(cc(c3)c4occn4)C(=O)N[CH](C1)[CH](O)CN Cc5cccc(c5)C(C)C; CC1CCCCCN(C(=O)c2cc(cc (c2)C(=O)NC(C1)C(CNCc3cccc(c3)C(C)C)O)c4 ncco4)C(C)c5ccccc5; C[C@@H]1CCCCCN(C(=O) c2cc(cc(c2)C(=O)N[C@@H](C1)[C@@H](CNCc3c ccc(c3)C(C)C)O)c4ncco4)[C@H](C)c5ccccc5; C[C@@H]1CCCCCN([C@H](C)c2ccccc2)C(=O)c3 cc(cc(c3)c4occn4)C(=O)N[C@@H](C1)[C@H](O )CNCc5cccc(c5)C(C)C |
(9R,11S)-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione |
| 23119 | E5Q | 2 | C17 H16 N2 O3 | InChI=1S/C17H16N2O3/c1-10 -16(11(2)22-19-10)13-6-14 (8-15(20)7-13)17(21)12-4- 3-5-18-9-12/h3-9,17,20-21 H,1-2H3/t17-/m0/s1; RFDVEAHRRMEOHK-KRWDZBQOSA-N |
Cc1onc(C)c1c2cc(O)cc(c2)[C@@H](O)c3cccnc 3; Cc1onc(C)c1c2cc(O)cc(c2)[CH](O)c3cccn c3; Cc1c(c(on1)C)c2cc(cc(c2)O)[C@H](c3cc cnc3)O; Cc1c(c(on1)C)c2cc(cc(c2)O)C(c3cc cnc3)O |
3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{R})-oxidanyl(pyridin-3-yl)methyl]phenol |
| 23120 | E5R | 2 | C16 H21 N O4 | InChI=1S/C16H21NO4/c1-10- 3-2-4-17(8-10)9-13-6-11-5 -12(18)7-14(19)15(11)16(2 0)21-13/h5,7,10,13,18-19H ,2-4,6,8-9H2,1H3/t10-,13- /m1/s1; ZNIKUZOBPQNYBK-ZWNOBZJWSA-N |
C[C@@H]1CCCN(C1)C[C@H]2Cc3cc(cc(c3C(=O)O 2)O)O; CC1CCCN(C1)CC2Cc3cc(cc(c3C(=O)O2) O)O; C[C@@H]1CCCN(C1)C[C@H]2Cc3cc(O)cc(O )c3C(=O)O2; C[CH]1CCCN(C1)C[CH]2Cc3cc(O) cc(O)c3C(=O)O2 |
(3R)-3-[[(3R)-3-methylpiperidin-1-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one |
| 23121 | E5S CHEMBL258717 ZINC000029055810 |
10 | C26 H31 N3 O3 | InChI=1S/C26H31N3O3/c1-32 -24-17-29(16-23(24)30)25- 8-7-20(22(27-25)15-19-5-3 -2-4-6-19)9-12-26(31)18-2 8-13-10-21(26)11-14-28/h2 -8,21,23-24,30-31H,10-11, 13-18H2,1H3/t23-,24+,26-/ m1/s1; NDEOTZXSBKCQLS-RMTZWNOUSA-N |
CO[CH]1CN(C[CH]1O)c2ccc(C#C[C]3(O)CN4CCC 3CC4)c(Cc5ccccc5)n2; CO[C@H]1CN(C[C@H]1O )c2ccc(C#C[C@@]3(O)CN4CCC3CC4)c(Cc5ccccc 5)n2; OC5(C#Cc1ccc(nc1Cc2ccccc2)N3CC(O)C (OC)C3)C4CCN(CC4)C5; COC1CN(CC1O)c2ccc(c (n2)Cc3ccccc3)C#CC4(CN5CCC4CC5)O; CO[C@H ]1CN(C[C@H]1O)c2ccc(c(n2)Cc3ccccc3)C#C[C @]4(CN5CCC4CC5)O |
(3R)-3-({2-benzyl-6-[(3R,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyridin-3-yl}ethynyl)-1-azabicyclo[2.2.2]octan-3-ol |
| 23122 | E5T | 1 | C15 H17 N O3 | InChI=1S/C15H17NO3/c1-8-1 4(9(2)19-16-8)11-5-12(7-1 3(17)6-11)15(18)10-3-4-10 /h5-7,10,15,17-18H,3-4H2, 1-2H3/t15-/m1/s1; USPBPHTUVMOACY-OAHLLOKOSA-N |
Cc1onc(C)c1c2cc(O)cc(c2)[C@H](O)C3CC3; C c1c(c(on1)C)c2cc(cc(c2)O)C(C3CC3)O; Cc1o nc(C)c1c2cc(O)cc(c2)[CH](O)C3CC3; Cc1c(c (on1)C)c2cc(cc(c2)O)[C@@H](C3CC3)O |
3-[(~{R})-cyclopropyl(oxidanyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol |
| 23123 | E5U | 4 | C4 H6 O5 | InChI=1S/C4H6O5/c1-9-2(3( 5)6)4(7)8/h2H,1H3,(H,5,6) (H,7,8); VLDSMCHWNWDAKQ-UHFFFAOYSA-N |
COC(C(O)=O)C(O)=O; COC(C(=O)O)C(=O)O | 2-methoxypropanedioic acid |
| 23124 | E5V | 3 | C28 H39 N3 O6 | InChI=1S/C28H39N3O6/c1-34 -16-20-10-21-14-22(11-20) 29-8-3-4-9-36-23-7-5-6-19 (12-23)13-25(31-28(21)33) 27(32)26-18-37-24(15-30-2 6)17-35-2/h5-7,10-12,14,2 4-27,29-30,32H,3-4,8-9,13 ,15-18H2,1-2H3,(H,31,33)/ t24-,25+,26-,27+/m1/s1; ZMVXRCDFLHBKCX-RAVGUYNFSA-N |
COCc1cc2cc(c1)NCCCCOc3cccc(c3)CC(NC2=O)C (C4COC(CN4)COC)O; COC[CH]1CN[CH](CO1)[CH ](O)[CH]2Cc3cccc(OCCCCNc4cc(COC)cc(c4)C( =O)N2)c3; COCC4OCC(C(C2Cc3cccc(OCCCCNc1c c(COC)cc(c1)C(N2)=O)c3)O)NC4; COC[C@H]1C N[C@H](CO1)[C@@H](O)[C@@H]2Cc3cccc(OCCCC Nc4cc(COC)cc(c4)C(=O)N2)c3; COCc1cc2cc(c 1)NCCCCOc3cccc(c3)C[C@H](NC2=O)[C@@H]([C @H]4CO[C@H](CN4)COC)O |
(4S)-4-{(S)-hydroxy[(3R,6R)-6-(methoxymethyl)morpholin-3-yl]methyl}-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one |
| 23125 | E5W CHEMBL4128951 |
1 | C17 H20 F2 N2 O2 | InChI=1S/C17H20F2N2O2/c1- 11-16(12(2)23-20-11)14-7- 13(8-15(22)9-14)10-21-5-3 -17(18,19)4-6-21/h7-9,22H ,3-6,10H2,1-2H3; ASWANVCVFDVNLN-UHFFFAOYSA-N |
Cc1onc(C)c1c2cc(O)cc(CN3CCC(F)(F)CC3)c2; Cc1c(c(on1)C)c2cc(cc(c2)O)CN3CCC(CC3)(F )F |
3-[[4,4-bis(fluoranyl)piperidin-1-yl]methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol |
| 23126 | E5X CHEMBL4636837 ZINC000000135484 |
4 | C8 H8 O3 | InChI=1S/C8H8O3/c9-5-6-1- 3-7(4-2-6)8(10)11/h1-4,9H ,5H2,(H,10,11); WWYFPDXEIFBNKE-UHFFFAOYSA-N |
OCc1ccc(cc1)C(O)=O; c1cc(ccc1CO)C(=O)O | 4-(hydroxymethyl)benzoic acid |
| 23127 | E5Y | 3 | C25 H45 N5 O4 | InChI=1S/C25H45N5O4/c1-5- 10-20-14-21(29-28-20)15-2 6-16-23(31)22-13-18(2)11- 8-6-7-9-12-34-17-24(32)30 (4)19(3)25(33)27-22/h14,1 8-19,22-23,26,31H,5-13,15 -17H2,1-4H3,(H,27,33)(H,2 8,29)/t18-,19+,22+,23-/m1 /s1; NLWPKRWRLRUIHJ-CQIJRDABSA-N |
c2(CNCC(C1CC(CCCCCCOCC(=O)N(C(C(N1)=O)C) C)C)O)cc(CCC)nn2; CCCc1cc(n[nH]1)CNCC(C2 CC(CCCCCCOCC(=O)N(C(C(=O)N2)C)C)C)O; CCC c1cc(n[nH]1)CNC[C@H]([C@@H]2C[C@@H](CCCC CCOCC(=O)N([C@H](C(=O)N2)C)C)C)O; CCCc1[ nH]nc(CNC[CH](O)[CH]2C[CH](C)CCCCCCOCC(= O)N(C)[CH](C)C(=O)N2)c1; CCCc1[nH]nc(CNC [C@@H](O)[C@@H]2C[C@H](C)CCCCCCOCC(=O)N( C)[C@@H](C)C(=O)N2)c1 |
(5S,8S,10R)-8-[(1R)-1-hydroxy-2-{[(5-propyl-1H-pyrazol-3-yl)methyl]amino}ethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione |
| 23128 | E5Z | 1 | C15 H17 N5 O4 S | InChI=1S/C15H17N5O4S/c16- 25(23,24)13-3-1-11(2-4-13 )15(22)19-8-6-14(21)18-7- 5-12-9-17-10-20-12/h1-4,7 ,9-10H,5-6,8H2,(H,17,20)( H,19,22)(H2,16,23,24)/b18 -7+; LTYZHWDSZIFGNF-CNHKJKLMSA-N |
c1cc(ccc1C(=O)NCCC(=O)/N=C/Cc2cnc[nH]2)S (=O)(=O)N; N[S](=O)(=O)c1ccc(cc1)C(=O)NC CC(=O)N=CCc2[nH]cnc2; c1cc(ccc1C(=O)NCCC (=O)N=CCc2cnc[nH]2)S(=O)(=O)N |
~{N}-[3-[(~{E})-2-(1~{H}-imidazol-5-yl)ethylideneamino]-3-oxidanylidene-propyl]-4-sulfamoyl-benzamide |
| 23129 | E60 CHEMBL224633 ZINC000003875936 |
1 | C3 H3 N O S2 | InChI=1S/C3H3NOS2/c5-2-1- 7-3(6)4-2/h1H2,(H,4,5,6); KIWUVOGUEXMXSV-UHFFFAOYSA-N |
C1C(=O)NC(=S)S1; O=C1CSC(=S)N1 | 2-sulfanylidene-1,3-thiazolidin-4-one |
| 23130 | E61 | 3 | C31 H47 N3 O4 | InChI=1S/C31H47N3O4/c1-22 (2)26-9-7-8-24(15-26)19-3 2-20-30(35)29-14-23(3)10- 13-38-12-6-5-11-33-28-17- 25(21-37-4)16-27(18-28)31 (36)34-29/h7-9,15-18,22-2 3,29-30,32-33,35H,5-6,10- 14,19-21H2,1-4H3,(H,34,36 )/t23-,29+,30-/m1/s1; IFMINNXVEWATNC-GOQOSDJISA-N |
CC1CCOCCCCNc2cc(cc(c2)C(=O)NC(C1)C(CNCc3 cccc(c3)C(C)C)O)COC; C2(CC(CCOCCCCNc1cc( cc(c1)COC)C(N2)=O)C)C(CNCc3cc(ccc3)C(C)C )O; C[C@@H]1CCOCCCCNc2cc(cc(c2)C(=O)N[C@ @H](C1)[C@@H](CNCc3cccc(c3)C(C)C)O)COC; COCc1cc2NCCCCOCC[CH](C)C[CH](NC(=O)c(c1) c2)[CH](O)CNCc3cccc(c3)C(C)C; COCc1cc2NC CCCOCC[C@@H](C)C[C@H](NC(=O)c(c1)c2)[C@H ](O)CNCc3cccc(c3)C(C)C |
(10S,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one |
| 23131 | E62 | 1 | C20 H27 N O6 | InChI=1S/C20H27NO6/c1-11- 7-8-16(23)19(25)15(22)6-4 -5-13-9-14(21-3)10-17(24) 18(13)20(26)27-12(11)2/h4 -5,9-12,15,19,21-22,24-25 H,6-8H2,1-3H3/b5-4+/t11-, 12+,15+,19+/m1/s1; OGTAOVBFMGEJTQ-FSYYGYTQSA-N |
CNc1cc(O)c2C(=O)O[CH](C)[CH](C)CCC(=O)[C H](O)[CH](O)CC=Cc2c1; CC1CCC(=O)C(C(CC=C c2cc(cc(c2C(=O)OC1C)O)NC)O)O; C[C@@H]1CC C(=O)[C@H]([C@H](C/C=C/c2cc(cc(c2C(=O)O[ C@H]1C)O)NC)O)O; CNc1cc(O)c2C(=O)O[C@@H] (C)[C@H](C)CCC(=O)[C@@H](O)[C@@H](O)C\C= C\c2c1; CC1C(OC(c2c(C=CCC(C(C(CC1)=O)O)O )cc(NC)cc2O)=O)C |
(3S,4R,8S,9S,11E)-8,9,16-trihydroxy-3,4-dimethyl-14-(methylamino)-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione |
| 23132 | E63 ZINC000071788650 |
1 | C23 H21 N9 O | InChI=1S/C23H21N9O/c33-22 -16-9-8-15(10-18(16)30-32 -22)26-23-24-12-19(25-14- 4-2-1-3-5-14)21(28-23)27- 20-11-17(29-31-20)13-6-7- 13/h1-5,8-13,25H,6-7H2,(H 2,30,32,33)(H3,24,26,27,2 8,29,31); IDHDCLHNVFXALQ-UHFFFAOYSA-N |
c1ccc(cc1)Nc2cnc(nc2Nc3cc(n[nH]3)C4CC4)N c5ccc6c(c5)NNC6=O; O=C2c1ccc(cc1NN2)Nc6n c(Nc3cc(nn3)C4CC4)c(Nc5ccccc5)cn6; O=C1N Nc2cc(Nc3ncc(Nc4ccccc4)c(Nc5[nH]nc(c5)C6 CC6)n3)ccc12 |
6-({4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-5-(phenylamino)pyrimidin-2-yl}amino)-1,2-dihydro-3H-indazol-3-one |
| 23133 | E64 DB04276 |
67 | C15 H30 N5 O5 | InChI=1S/C15H29N5O5/c1-9( 2)7-10(20-14(25)11(21)8-1 2(22)23)13(24)18-5-3-4-6- 19-15(16)17/h9-11,21H,3-8 H2,1-2H3,(H,18,24)(H,20,2 5)(H,22,23)(H4,16,17,19)/ p+1/t10-,11-/m0/s1; QPQNJAXBPHVASB-QWRGUYRKSA-O |
CC(C)C[C@@H](C(=O)NCCCCNC(=[NH2+])N)NC(= O)[C@H](CC(=O)O)O; CC(C)CC(C(=O)NCCCCNC( =[NH2+])N)NC(=O)C(CC(=O)O)O; CC(C)C[C@H] (NC(=O)[C@@H](O)CC(O)=O)C(=O)NCCCCNC(N)= [NH2+]; CC(C)C[CH](NC(=O)[CH](O)CC(O)=O) C(=O)NCCCCNC(N)=[NH2+]; O=C(O)CC(O)C(=O) NC(C(=O)NCCCCNC(=[NH2+])\N)CC(C)C |
N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE |
| 23134 | E65 CHEMBL2010998 ZINC000084616161 |
1 | C14 H15 N3 O3 S2 | InChI=1S/C14H15N3O3S2/c1- 9-7-10(2)17-14(16-9)21-8- 13(18)11-3-5-12(6-4-11)22 (15,19)20/h3-7H,8H2,1-2H3 ,(H2,15,19,20); HSMLEDGQPDVPFW-UHFFFAOYSA-N |
Cc1cc(C)nc(SCC(=O)c2ccc(cc2)[S](N)(=O)=O )n1; Cc1cc(nc(n1)SCC(=O)c2ccc(cc2)S(=O)( =O)N)C; O=S(=O)(N)c2ccc(C(=O)CSc1nc(cc(n 1)C)C)cc2 |
4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide |
| 23135 | E66 | 2 | C23 H33 N7 O | InChI=1S/C23H33N7O/c1-23( 2,3)18-8-6-17(7-9-18)15-2 4-21-26-22-25-19(16-29-10 -12-31-13-11-29)14-20(28( 4)5)30(22)27-21/h6-9,14H, 10-13,15-16H2,1-5H3,(H,24 ,27); RFOXHOSYULBELK-UHFFFAOYSA-N |
CC(C)(C)c1ccc(cc1)CNc2nc3nc(cc(n3n2)N(C) C)CN4CCOCC4; CC(C)(C)c1ccc(cc1)CNc1nc2nc (CN3CCOCC3)cc(N(C)C)n2n1; CN(C)c1cc(CN2C COCC2)nc3nc(NCc4ccc(cc4)C(C)(C)C)nn13 |
(8S)-N~2~-[(4-tert-butylphenyl)methyl]-N~7~,N~7~-dimethyl-5-[(morpholin-4-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine |
| 23136 | E67 ZINC000058633450 |
5 | C31 H47 N7 O2 | InChI=1S/C31H47N7O2/c1-37 (2)17-10-16-33-31-35-27-2 2-29(40-20-9-5-8-15-32)28 (39-3)21-26(27)30(36-31)3 4-25-13-18-38(19-14-25)23 -24-11-6-4-7-12-24/h4,6-7 ,11-12,21-22,25H,5,8-10,1 3-20,23,32H2,1-3H3,(H2,33 ,34,35,36); KJNBMUDJPFXUTG-UHFFFAOYSA-N |
COc1cc2c(NC3CCN(CC3)Cc4ccccc4)nc(NCCCN(C )C)nc2cc1OCCCCCN; O(c4cc1c(nc(nc1NC3CCN( Cc2ccccc2)CC3)NCCCN(C)C)cc4OCCCCCN)C; CN (C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)Cc4c cccc4)OC)OCCCCCN |
7-[(5-aminopentyl)oxy]-N~4~-(1-benzylpiperidin-4-yl)-N~2~-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine |
| 23137 | E68 | 1 | C14 H17 N5 O4 S | InChI=1S/C14H17N5O4S/c15- 24(22,23)12-3-1-10(2-4-12 )14(21)18-8-13(20)17-6-5- 11-7-16-9-19-11/h1-4,7,9H ,5-6,8H2,(H,16,19)(H,17,2 0)(H,18,21)(H2,15,22,23); JXAVAPDFALAUKN-UHFFFAOYSA-N |
c1cc(ccc1C(=O)NCC(=O)NCCc2c[nH]cn2)S(=O) (=O)N; N[S](=O)(=O)c1ccc(cc1)C(=O)NCC(=O )NCCc2c[nH]cn2 |
~{N}-[2-[2-(1~{H}-imidazol-4-yl)ethylamino]-2-oxidanylidene-ethyl]-4-sulfamoyl-benzamide |
| 23138 | E69 ZINC000263621181 |
3 | C26 H49 N11 O6 | InChI=1S/C26H49N11O6/c1-1 5(2)13-17(22(41)32-9-3-4- 10-33-25(28)29)36-23(42)1 9(38)14-20(39)35-16(7-5-1 1-34-26(30)31)24(43)37-12 -6-8-18(37)21(27)40/h15-1 9,38H,3-14H2,1-2H3,(H2,27 ,40)(H,32,41)(H,35,39)(H, 36,42)(H4,28,29,33)(H4,30 ,31,34)/t16-,17+,18-,19-/ m0/s1; WPRWGQXJPOBGDO-RDGPPVDQSA-N |
[H]/N=C(/N)\NCCCCNC(=O)[C@@H](CC(C)C)NC( =O)[C@H](CC(=O)N[C@@H](CCCN/C(=N\[H])/N) C(=O)N1CCC[C@H]1C(=O)N)O; CC(C)C[C@@H](N C(=O)[C@@H](O)CC(=O)N[C@@H](CCCNC(N)=N)C (=O)N1CCC[C@H]1C(N)=O)C(=O)NCCCCNC(N)=N; CC(C)CC(C(=O)NCCCCNC(=N)N)NC(=O)C(CC(=O )NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)N)O; CC( C)C[CH](NC(=O)[CH](O)CC(=O)N[CH](CCCNC(N )=N)C(=O)N1CCC[CH]1C(N)=O)C(=O)NCCCCNC(N )=N; O=C(N)C1N(C(=O)C(NC(=O)CC(O)C(=O)NC (C(=O)NCCCCNC(=[N@H])N)CC(C)C)CCCNC(=[N@ H])N)CCC1 |
N~2~-[(3S)-4-({(2R)-1-[(4-carbamimidamidobutyl)amino]-4-methyl-1-oxopentan-2-yl}amino)-3-hydroxy-4-oxobutanoyl]-L-arginyl-L-prolinamide |
| 23139 | E6A ZINC000263620842 |
12 | C20 H13 Br O5 | InChI=1S/C20H13BrO5/c21-1 5-13(16(22)9-5-1-3-7-11(9 )18(15)24)14-17(23)10-6-2 -4-8-12(10)19(25)20(14)26 /h1-8,13-15,20,26H/t13-,1 4+,15+,20-/m1/s1; OKRIVCINKCLENI-OHNQJVKOSA-N |
c1ccc2c(c1)C(=O)C(C(C2=O)O)C3C(C(=O)c4cc ccc4C3=O)Br; c1ccc2c(c1)C(=O)[C@@H]([C@H ](C2=O)O)[C@@H]3[C@@H](C(=O)c4ccccc4C3=O )Br; O[CH]1[CH]([CH]2[CH](Br)C(=O)c3cccc c3C2=O)C(=O)c4ccccc4C1=O; O[C@@H]1[C@@H] ([C@@H]2[C@H](Br)C(=O)c3ccccc3C2=O)C(=O) c4ccccc4C1=O |
(2~{R},3~{R})-2-[(2~{S},3~{S})-3-bromanyl-1,4-bis(oxidanylidene)-2,3-dihydronaphthalen-2-yl]-3-oxidanyl-2,3-dihydronaphthalene-1,4-dione |
| 23140 | E6B | 1 | C12 H14 N4 O3 S | InChI=1S/C12H14N4O3S/c13- 20(18,19)11-3-1-9(2-4-11) 12(17)15-6-5-10-7-14-8-16 -10/h1-4,7-8H,5-6H2,(H,14 ,16)(H,15,17)(H2,13,18,19 ); ZXCVQCNIEYRZRX-UHFFFAOYSA-N |
N[S](=O)(=O)c1ccc(cc1)C(=O)NCCc2c[nH]cn2 ; c1cc(ccc1C(=O)NCCc2c[nH]cn2)S(=O)(=O)N |
~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-4-sulfamoyl-benzamide |
| 23141 | E6C DB04126 ZINC000003874327 |
7 | C15 H28 N2 O5 | InChI=1S/C15H28N2O5/c1-9( 2)5-6-16-14(21)11(7-10(3) 4)17-15(22)12(18)8-13(19) 20/h9-12,18H,5-8H2,1-4H3, (H,16,21)(H,17,22)(H,19,2 0)/t11-,12-/m0/s1; KBIWEWPGBHKYML-RYUDHWBXSA-N |
O=C(O)CC(O)C(=O)NC(C(=O)NCCC(C)C)CC(C)C; CC(C)CCNC(=O)[CH](CC(C)C)NC(=O)[CH](O)C C(O)=O; CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O) [C@@H](O)CC(O)=O; CC(C)CCNC(=O)C(CC(C)C) NC(=O)C(CC(=O)O)O; CC(C)CCNC(=O)[C@H](CC (C)C)NC(=O)[C@H](CC(=O)O)O |
N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-2-METHYL-BUTANE |
| 23142 | E6D ZINC000584905547 |
12 | C17 H32 N2 O5 | InChI=1S/C17H32N2O5/c1-6- 24-15(21)10-14(20)17(23)1 9-13(9-12(4)5)16(22)18-8- 7-11(2)3/h11-14,20H,6-10H 2,1-5H3,(H,18,22)(H,19,23 )/t13-,14-/m0/s1; FGRTVYZNNRCSAS-KBPBESRZSA-N |
CCOC(=O)CC(C(=O)NC(CC(C)C)C(=O)NCCC(C)C) O; CCOC(=O)C[CH](O)C(=O)N[CH](CC(C)C)C(= O)NCCC(C)C; CCOC(=O)C[C@@H](C(=O)N[C@@H] (CC(C)C)C(=O)NCCC(C)C)O; CCOC(=O)C[C@H]( O)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C; CC( C)CCNC(=O)C(CC(C)C)NC(=O)C(O)CC(=O)OCC |
ethyl (3S)-3-hydroxy-4-({(2S)-4-methyl-1-[(3-methylbutyl)amino]-1-oxopentan-2-yl}amino)-4-oxobutanoate |
| 23143 | E6E | 4 | C34 H35 N5 O4 S | InChI=1S/C34H35N5O4S/c1-4 1-28-10-6-3-7-23(28)20-43 -30-19-22(11-12-29(30)42- 2)31-25-8-4-5-9-26(25)34( 40)39(37-31)24-13-16-38(1 7-14-24)33-32-27(15-18-44 -32)35-21-36-33/h3-7,10-1 2,15,18-19,21,24-26H,8-9, 13-14,16-17,20H2,1-2H3/t2 5-,26-/m1/s1; FPUMGIJNOYNQAE-CLJLJLNGSA-N |
COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCN(CC4) c5ncnc6ccsc56)C(=O)[C@@H]7CC=CC[C@@H]37; COc1ccccc1COc2cc(ccc2OC)C3=NN(C(=O)[C@H ]4[C@H]3CC=CC4)C5CCN(CC5)c6c7c(ccs7)ncn6 ; COc1ccccc1COc2cc(ccc2OC)C3=NN(C(=O)C4C 3CC=CC4)C5CCN(CC5)c6c7c(ccs7)ncn6; COc1c cccc1COc2cc(ccc2OC)C3=NN(C4CCN(CC4)c5ncn c6ccsc56)C(=O)[CH]7CC=CC[CH]37 |
4-{4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl}-2-(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one |
| 23144 | E6F ZINC000004202335 |
0 | C7 H13 N O2 | InChI=1S/C7H13NO2/c8-6-4- 2-1-3-5(6)7(9)10/h5-6H,1- 4,8H2,(H,9,10)/t5-,6-/m0/ s1; USQHEVWOPJDAAX-WDSKDSINSA-N |
C1CC[C@@H]([C@H](C1)C(=O)O)N; N[C@H]1CCC C[C@@H]1C(O)=O; C1CCC(C(C1)C(=O)O)N; N[C H]1CCCC[CH]1C(O)=O |
(1~{S},2~{S})-2-azanylcyclohexane-1-carboxylic acid |
| 23145 | E6G | 0 | C12 H18 N5 O8 P | InChI=1S/C12H18N5O8P/c1-2 -23-10-6-9(15-12(13)16-10 )17(4-14-6)11-8(19)7(18)5 (25-11)3-24-26(20,21)22/h 4-5,7-8,11,18-19H,2-3H2,1 H3,(H2,13,15,16)(H2,20,21 ,22)/t5-,7-,8-,11-/m1/s1; RHIXSZLQUNNOLA-IOSLPCCCSA-N |
CCOc1nc(N)nc2n(cnc12)[CH]3O[CH](CO[P](O) (O)=O)[CH](O)[CH]3O; CCOc1c2c(nc(n1)N)n( cn2)C3C(C(C(O3)COP(=O)(O)O)O)O; CCOc1nc( N)nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O )[C@@H](O)[C@H]3O; CCOc1c2c(nc(n1)N)n(cn 2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O )O)O)O |
6-ethyl, guanosine-5'-monophosphate |
| 23146 | E6H | 2 | C8 H8 O Se | InChI=1S/C8H8OSe/c1-6-3-2 -4-7(5-6)8(9)10/h2-5H,1H3 ,(H,9,10); QQDFHUJSCFSCKL-UHFFFAOYSA-N |
Cc1cccc(c1)C(=O)[SeH]; Cc1cccc(c1)C([SeH ])=O |
3-methylbenzoselenoate |
| 23147 | E6I | 1 | C7 H6 Br N O5 | InChI=1S/C7H6BrNO5/c1-2-1 3-7(10)5-3-4(8)6(14-5)9(1 1)12/h3H,2H2,1H3; ISDYKCYQNXYVMQ-UHFFFAOYSA-N |
CCOC(=O)c1cc(c(o1)[N+](=O)[O-])Br; CCOC( =O)c1oc(c(Br)c1)[N+]([O-])=O |
ethyl 4-bromanyl-5-nitro-furan-2-carboxylate |
| 23148 | E6J | 3 | C33 H42 N2 O5 | InChI=1S/C33H42N2O5/c1-23 (2)27-10-6-9-25(14-27)20- 34-21-32(36)31-18-24-8-7- 11-29(16-24)39-12-4-5-13- 40-30-17-26(22-38-3)15-28 (19-30)33(37)35-31/h6-11, 14-17,19,23,31-32,34,36H, 4-5,12-13,18,20-22H2,1-3H 3,(H,35,37)/t31-,32+/m0/s 1; NGMBHSPURAEOBG-AJQTZOPKSA-N |
CC(C)c1cccc(c1)CNC[C@H]([C@@H]2Cc3cccc(c 3)OCCCCOc4cc(cc(c4)C(=O)N2)COC)O; C2(Cc3 cc(OCCCCOc1cc(cc(c1)COC)C(N2)=O)ccc3)C(C NCc4cc(ccc4)C(C)C)O; COCc1cc2OCCCCOc3ccc c(C[C@H](NC(=O)c(c1)c2)[C@H](O)CNCc4cccc (c4)C(C)C)c3; CC(C)c1cccc(c1)CNCC(C2Cc3c ccc(c3)OCCCCOc4cc(cc(c4)C(=O)N2)COC)O; C OCc1cc2OCCCCOc3cccc(C[CH](NC(=O)c(c1)c2) [CH](O)CNCc4cccc(c4)C(C)C)c3 |
(4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one |
| 23149 | E6K CHEMBL5188932 |
4 | C19 H17 N O8 S | InChI=1S/C19H17NO8S/c21-1 4(22)7-3-4-8-20-29(27,28) 13-9-12-15(19(26)18(13)25 )17(24)11-6-2-1-5-10(11)1 6(12)23/h1-2,5-6,9,20,25- 26H,3-4,7-8H2,(H,21,22); QKSBODUPEIWERR-UHFFFAOYSA-N |
O=C(O)CCCCNS(=O)(=O)c1cc2C(=O)c3ccccc3C( =O)c2c(O)c1O; OC(=O)CCCCN[S](=O)(=O)c1cc 2C(=O)c3ccccc3C(=O)c2c(O)c1O; c1ccc2c(c1 )C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)NCCCC C(=O)O |
5-[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)amino]pentanoic acid |
| 23150 | E6L CHEMBL1963681 DB06237 ZINC000011677857 |
1 | C23 H26 Cl N7 O3 | InChI=1S/C23H26ClN7O3/c1- 34-19-6-5-15(10-18(19)24) 11-27-21-17(22(33)28-13-2 0-25-7-3-8-26-20)12-29-23 (30-21)31-9-2-4-16(31)14- 32/h3,5-8,10,12,16,32H,2, 4,9,11,13-14H2,1H3,(H,28, 33)(H,27,29,30)/t16-/m0/s 1; WEAJZXNPAWBCOA-INIZCTEOSA-N |
COc1ccc(CNc2nc(ncc2C(=O)NCc3ncccn3)N4CCC [C@H]4CO)cc1Cl; COc1ccc(cc1Cl)CNc2c(cnc( n2)N3CCCC3CO)C(=O)NCc4ncccn4; COc1ccc(cc 1Cl)CNc2c(cnc(n2)N3CCC[C@H]3CO)C(=O)NCc4 ncccn4; COc1ccc(CNc2nc(ncc2C(=O)NCc3nccc n3)N4CCC[CH]4CO)cc1Cl |
4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimid ine-5-carboxamide; Avanafil |
| 23151 | E6M | 3 | C32 H49 N3 O3 | InChI=1S/C32H49N3O3/c1-23 (2)27-13-10-12-25(16-27)2 0-33-21-31(36)30-15-24(3) 11-8-6-5-7-9-14-34-29-18- 26(22-38-4)17-28(19-29)32 (37)35-30/h10,12-13,16-19 ,23-24,30-31,33-34,36H,5- 9,11,14-15,20-22H2,1-4H3, (H,35,37)/t24-,30+,31-/m1 /s1; UGCIUWIDOWOQSA-XGJRVREISA-N |
COCc1cc2NCCCCCCC[C@@H](C)C[C@H](NC(=O)c( c1)c2)[C@H](O)CNCc3cccc(c3)C(C)C; C2(CC( CCCCCCCNc1cc(cc(c1)COC)C(N2)=O)C)C(CNCc3 cc(ccc3)C(C)C)O; CC1CCCCCCCNc2cc(cc(c2)C (=O)NC(C1)C(CNCc3cccc(c3)C(C)C)O)COC; C[ C@@H]1CCCCCCCNc2cc(cc(c2)C(=O)N[C@@H](C1 )[C@@H](CNCc3cccc(c3)C(C)C)O)COC; COCc1c c2NCCCCCCC[CH](C)C[CH](NC(=O)c(c1)c2)[CH ](O)CNCc3cccc(c3)C(C)C |
(10R,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one |
| 23152 | E6N | 4 | C34 H37 N7 O6 | InChI=1S/C34H37N7O6/c1-45 -27-10-6-3-7-23(27)21-47- 29-19-22(11-12-28(29)46-2 )33-25-8-4-5-9-26(25)34(4 2)39(37-33)24-15-17-38(18 -16-24)31-14-13-30-35-20- 32(41(43)44)40(30)36-31/h 3,6-7,10-14,19-20,24-26H, 4-5,8-9,15-18,21H2,1-2H3/ t25-,26-/m0/s1; ZKCRNRMMYMOGBM-UIOOFZCWSA-N |
COc1ccccc1COc2cc(ccc2OC)C3=NN(C(=O)C4C3C CCC4)C5CCN(CC5)c6ccc7ncc(n7n6)[N+](=O)[O -]; COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCN( CC4)c5ccc6ncc(n6n5)[N+]([O-])=O)C(=O)[C@ H]7CCCC[C@H]37; COc1ccccc1COc2cc(ccc2OC) C3=NN(C4CCN(CC4)c5ccc6ncc(n6n5)[N+]([O-] )=O)C(=O)[CH]7CCCC[CH]37; COc1ccccc1COc2 cc(ccc2OC)C3=NN(C(=O)[C@@H]4[C@@H]3CCCC4 )C5CCN(CC5)c6ccc7ncc(n7n6)[N+](=O)[O-] |
(4~{a}~{S},8~{a}~{S})-4-[4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl]-2-[1-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperidin-4-yl]-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-one |
| 23153 | E6O | 2 | C21 H21 Cl N4 O5 S | InChI=1S/C21H21ClN4O5S/c1 -11(14-6-2-4-12-5-3-7-15( 12)14)18(20-24-25-21(28)3 1-20)26-32(29,30)17-9-8-1 3(22)10-16(17)19(23)27/h2 ,4,6,8-11,18,26H,3,5,7H2, 1H3,(H2,23,27)(H,25,28)/t 11-,18+/m1/s1; QYEZTBVHXSYEIR-ZMZPIMSZSA-N |
C[C@H](c1cccc2c1CCC2)[C@@H](C3=NNC(=O)O3 )NS(=O)(=O)c4ccc(cc4C(=O)N)Cl; C[C@@H]([ C@H](N[S](=O)(=O)c1ccc(Cl)cc1C(N)=O)C2=N NC(=O)O2)c3cccc4CCCc34; C[CH]([CH](N[S]( =O)(=O)c1ccc(Cl)cc1C(N)=O)C2=NNC(=O)O2)c 3cccc4CCCc34; CC(c1cccc2c1CCC2)C(C3=NNC( =O)O3)NS(=O)(=O)c4ccc(cc4C(=O)N)Cl |
5-chloro-2-(N-((1S,2R)-2-(2,3-dihydro-1H-inden-4-yl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)sulfamoyl)benzamide |
| 23154 | E6P | 3 | C28 H41 Cl N4 O3 | InChI=1S/C28H41ClN4O3/c1- 19(2)22-8-6-7-21(14-22)17 -30-18-25(34)24-13-20(3)9 -12-36-11-5-4-10-31-27-16 -23(28(35)32-24)15-26(29) 33-27/h6-8,14-16,19-20,24 -25,30,34H,4-5,9-13,17-18 H2,1-3H3,(H,31,33)(H,32,3 5)/t20-,24+,25-/m1/s1; MHXXUEKCLLRUIA-DCEDVJGZSA-N |
c2(nc1NCCCCOCCC(CC(NC(c(c1)c2)=O)C(CNCc3 cc(ccc3)C(C)C)O)C)Cl; C[C@@H]1CCOCCCCNc2 cc(cc(n2)Cl)C(=O)N[C@@H](C1)[C@@H](CNCc3 cccc(c3)C(C)C)O; CC(C)c1cccc(CNC[CH](O)[ CH]2C[CH](C)CCOCCCCNc3cc(cc(Cl)n3)C(=O)N 2)c1; CC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C @H](C)CCOCCCCNc3cc(cc(Cl)n3)C(=O)N2)c1; CC1CCOCCCCNc2cc(cc(n2)Cl)C(=O)NC(C1)C(CN Cc3cccc(c3)C(C)C)O |
(10S,12S)-17-chloro-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one |
| 23155 | E6Q | 2 | C16 H10 N2 O | InChI=1S/C16H10N2O/c19-16 -14-11(8-18-16)6-7-12-13( 9-17-15(12)14)10-4-2-1-3- 5-10/h1-9,17H; YJGNZVVUIPDSRL-UHFFFAOYSA-N |
c1ccc(cc1)c2c[nH]c3c2ccc4c3C(=O)N=C4; O= C1N=Cc2ccc3c([nH]cc3c4ccccc4)c12 |
3-phenyl-1~{H}-pyrrolo[3,4-g]indol-8-one |
| 23156 | E6R CHEMBL2181932 DB15207 ZINC000043200720 |
4 | C22 H21 F3 N2 O4 S | InChI=1S/C22H21F3N2O4S/c1 -14-18(21(29)26-15-7-9-16 (10-8-15)32(2,30)31)13-27 (11-12-28)20(14)17-5-3-4- 6-19(17)22(23,24)25/h3-10 ,13,28H,11-12H2,1-2H3,(H, 26,29); NOSNHVJANRODGR-UHFFFAOYSA-N |
Cc1c(cn(c1c2ccccc2C(F)(F)F)CCO)C(=O)Nc3c cc(cc3)S(=O)(=O)C; Cc1c(cn(CCO)c1c2ccccc 2C(F)(F)F)C(=O)Nc3ccc(cc3)[S](C)(=O)=O |
1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide; esaxerenone |
| 23157 | E6S | 3 | C29 H49 N3 O4 | InChI=1S/C29H49N3O4/c1-21 (2)25-15-12-14-24(18-25)1 9-30-20-29(35,36)26-17-22 (3)13-10-8-6-7-9-11-16-27 (33)32(5)23(4)28(34)31-26 /h12,14-15,18,21-23,26,30 ,35-36H,6-11,13,16-17,19- 20H2,1-5H3,(H,31,34)/t22- ,23+,26+/m1/s1; PVWMLHVFMZYBAR-UMFSSWHCSA-N |
CC(C)c1cccc(CNCC(O)(O)[CH]2C[CH](C)CCCCC CCCC(=O)N(C)[CH](C)C(=O)N2)c1; C2(N(C(CC CCCCCCC(C)CC(C(O)(CNCc1cc(ccc1)C(C)C)O)N C2=O)=O)C)C; CC(C)c1cccc(CNCC(O)(O)[C@@H ]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(= O)N2)c1; CC1CCCCCCCCC(=O)N(C(C(=O)NC(C1) C(CNCc2cccc(c2)C(C)C)(O)O)C)C; C[C@@H]1C CCCCCCCC(=O)N([C@H](C(=O)N[C@@H](C1)C(CN Cc2cccc(c2)C(C)C)(O)O)C)C |
(3S,14R,16S)-16-[1,1-dihydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione |
| 23158 | E6T | 1 | C16 H10 N2 O2 | InChI=1S/C16H10N2O2/c19-1 1-3-1-2-9(6-11)13-8-17-15 -12(13)5-4-10-7-18-16(20) 14(10)15/h1-8,17,19H; NIESWLNGCVKLAW-UHFFFAOYSA-N |
c1cc(cc(c1)O)c2c[nH]c3c2ccc4c3C(=O)N=C4; Oc1cccc(c1)c2c[nH]c3c2ccc4C=NC(=O)c34 |
3-(3-hydroxyphenyl)-1~{H}-pyrrolo[3,4-g]indol-8-one |
| 23159 | E6U ZINC000263620586 |
1 | C23 H26 N6 O4 | InChI=1S/C23H26N6O4/c24-2 3(25)27-10-4-9-26-22(33)1 8(11-14-5-2-1-3-6-14)29-2 1(32)15-7-8-17-16(12-15)1 9(30)13-20(31)28-17/h1-3, 5-8,12-13,18H,4,9-11H2,(H ,26,33)(H,29,32)(H4,24,25 ,27)(H2,28,30,31)/t18-/m0 /s1; JBDCCMFGOOWYSC-SFHVURJKSA-N |
NC(=N)NCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c2 ccc3NC(=O)C=C(O)c3c2; c1ccc(cc1)C[C@@H]( C(=O)NCCCNC(=N)N)NC(=O)c2ccc3c(c2)C(=CC( =O)N3)O; NC(=N)NCCCNC(=O)[CH](Cc1ccccc1) NC(=O)c2ccc3NC(=O)C=C(O)c3c2; O=C(NCCCNC (=[N@H])N)C(NC(=O)c2ccc1c(C(O)=CC(=O)N1) c2)Cc3ccccc3; c1ccc(cc1)CC(C(=O)NCCCNC(= N)N)NC(=O)c2ccc3c(c2)C(=CC(=O)N3)O |
N-[(1S)-1-benzyl-2-(3-guanidinopropylamino)-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide |
| 23160 | E6V CHEMBL558488 ZINC000043203227 |
3 | C33 H55 N3 O4 | InChI=1S/C33H55N3O4/c1-22 (2)25-16-17-30-26(19-25)2 8(20-33(5,6)40-30)34-21-2 9(37)27-18-23(3)14-12-10- 8-9-11-13-15-31(38)36(7)2 4(4)32(39)35-27/h16-17,19 ,22-24,27-29,34,37H,8-15, 18,20-21H2,1-7H3,(H,35,39 )/t23-,24+,27+,28+,29-/m1 /s1; MNENNUUKHSBOKZ-BEOVBFIISA-N |
C[C@@H]1CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N [C@@H](C1)[C@H](O)CN[C@H]2CC(C)(C)Oc3ccc (cc23)C(C)C; CC1CCCCCCCCC(=O)N(C(C(=O)NC (C1)C(CNC2CC(Oc3c2cc(cc3)C(C)C)(C)C)O)C) C; C[C@@H]1CCCCCCCCC(=O)N([C@H](C(=O)N[C @@H](C1)[C@@H](CN[C@H]2CC(Oc3c2cc(cc3)C( C)C)(C)C)O)C)C; C[CH]1CCCCCCCCC(=O)N(C)[ CH](C)C(=O)N[CH](C1)[CH](O)CN[CH]2CC(C)( C)Oc3ccc(cc23)C(C)C; C1(N(C(CCCCCCCCC(CC (NC1=O)C(CNC2CC(C)(C)Oc3c2cc(cc3)C(C)C)O )C)=O)C)C |
(3S,14R,16S)-16-[(1R)-2-{[(4S)-2,2-dimethyl-6-(propan-2-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]amino}-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione |
| 23161 | E6W | 3 | C16 H9 Br N2 O | InChI=1S/C16H9BrN2O/c17-1 5-12(9-4-2-1-3-5-9)11-7-6 -10-8-18-16(20)13(10)14(1 1)19-15/h1-8,19H; VKVBXHZFKDKMDA-UHFFFAOYSA-N |
c1ccc(cc1)c2c3ccc4c(c3[nH]c2Br)C(=O)N=C4 ; Brc1[nH]c2c(ccc3C=NC(=O)c23)c1c4ccccc4 |
2-bromanyl-3-phenyl-1~{H}-pyrrolo[3,4-g]indol-8-one |
| 23162 | E6Y | 3 | C31 H51 N3 O4 | InChI=1S/C31H51N3O4/c1-22 -12-9-7-8-10-17-38-21-28( 36)34(6)23(2)29(37)33-26( 18-22)27(35)20-32-31(15-1 6-31)25-14-11-13-24(19-25 )30(3,4)5/h11,13-14,19,22 -23,26-27,32,35H,7-10,12, 15-18,20-21H2,1-6H3,(H,33 ,37)/t22-,23+,26+,27-/m1/ s1; DTTFGMDFRQRNPI-GXVHRJHYSA-N |
CC1CCCCCCOCC(=O)N(C(C(=O)NC(C1)C(CNC2(CC 2)c3cccc(c3)C(C)(C)C)O)C)C; C[C@@H]1CCCC CCOCC(=O)N([C@H](C(=O)N[C@@H](C1)[C@@H]( CNC2(CC2)c3cccc(c3)C(C)(C)C)O)C)C; C[C@@ H]1CCCCCCOCC(=O)N(C)[C@@H](C)C(=O)N[C@@H ](C1)[C@H](O)CNC2(CC2)c3cccc(c3)C(C)(C)C ; C3(N(C(COCCCCCCC(C)CC(C(CNC1(CC1)c2cc( ccc2)C(C)(C)C)O)NC3=O)=O)C)C; C[CH]1CCCC CCOCC(=O)N(C)[CH](C)C(=O)N[CH](C1)[CH](O )CNC2(CC2)c3cccc(c3)C(C)(C)C |
(5S,8S,10R)-8-[(1R)-2-{[1-(3-tert-butylphenyl)cyclopropyl]amino}-1-hydroxyethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione |
| 23163 | E6Z CHEMBL4465919 |
6 | C25 H29 N3 O3 | InChI=1S/C25H29N3O3/c1-31 -22-14-12-18(16-17(22)13- 15-23(26)29)24-20-10-6-7- 11-21(20)25(30)28(27-24)1 9-8-4-2-3-5-9-19/h6-7,12, 14,16,19-21H,2-5,8-11H2,1 H3,(H2,26,29)/t20-,21+/m0 /s1; YALZXZYFCQHHIY-LEWJYISDSA-N |
COc1ccc(cc1C#CC(N)=O)C2=NN(C3CCCCCC3)C(= O)[C@@H]4CC=CC[C@H]24; COc1ccc(cc1C#CC(= O)N)C2=NN(C(=O)C3C2CC=CC3)C4CCCCCC4; COc 1ccc(cc1C#CC(=O)N)C2=NN(C(=O)[C@H]3[C@@H ]2CC=CC3)C4CCCCCC4; COc1ccc(cc1C#CC(N)=O )C2=NN(C3CCCCCC3)C(=O)[CH]4CC=CC[CH]24 |
3-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}prop-2-ynamide |
| 23164 | E70 CHEMBL20684 DB12254 ZINC000000598089 |
2 | C18 H17 N3 O4 S | InChI=1S/C18H17N3O4S/c1-2 5-15-8-10-16(11-9-15)26(2 3,24)21-17-3-2-12-19-18(1 7)20-13-4-6-14(22)7-5-13/ h2-12,21-22H,1H3,(H,19,20 ); URCVCIZFVQDVPM-UHFFFAOYSA-N |
COc1ccc(cc1)S(=O)(=O)Nc2cccnc2Nc3ccc(cc3 )O; O=S(=O)(c1ccc(OC)cc1)Nc3cccnc3Nc2ccc (O)cc2; COc1ccc(cc1)[S](=O)(=O)Nc2cccnc2 Nc3ccc(O)cc3 |
N-{2-[(4-hydroxyphenyl)amino]pyridin-3-yl}-4-methoxybenzenesulfonamide |
| 23165 | E71 ZINC000071788641 |
1 | C21 H12 F2 N4 O | InChI=1S/C21H12F2N4O/c22- 18-3-1-2-14(19(18)23)17-1 1-27-28-20(17)16-10-26-21 -15(16)8-13(9-25-21)12-4- 6-24-7-5-12/h1-11H,(H,25, 26); PDSVBDXSUMHLAP-UHFFFAOYSA-N |
c1cc(c(c(c1)F)F)c2cnoc2c3c[nH]c4c3cc(cn4 )c5ccncc5; Fc1cccc(c1F)c2cnoc2c3c[nH]c4n cc(cc34)c5ccncc5; Fc1cccc(c1F)c2c(onc2)c 5c4cc(c3ccncc3)cnc4nc5 |
3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-5-(pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine |
| 23166 | E72 CHEMBL1232453 |
4 | C29 H52 N8 O2 | InChI=1S/C29H52N8O2/c1-36 (2)16-10-15-32-29-34-25-2 2-27(39-20-9-5-7-14-31)26 (38-3)21-24(25)28(35-29)3 3-23-11-18-37(19-12-23)17 -8-4-6-13-30/h21-23H,4-20 ,30-31H2,1-3H3,(H2,32,33, 34,35); DCGOBPRQIYFVOD-UHFFFAOYSA-N |
CN(C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)CC CCCN)OC)OCCCCCN; COc1cc2c(NC3CCN(CCCCCN) CC3)nc(NCCCN(C)C)nc2cc1OCCCCCN; O(c3cc1c (nc(nc1NC2CCN(CCCCCN)CC2)NCCCN(C)C)cc3OC CCCCN)C |
7-[(5-aminopentyl)oxy]-N~4~-[1-(5-aminopentyl)piperidin-4-yl]-N~2~-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine |
| 23167 | E74 | 3 | C31 H40 N4 O3 | InChI=1S/C31H40N4O3/c1-21 (2)25-12-7-11-24(15-25)19 -32-20-28(36)27-16-23-10- 6-9-22(14-23)8-4-5-13-33- 29-17-26(31(37)34-27)18-3 0(35-29)38-3/h6-7,9-12,14 -15,17-18,21,27-28,32,36H ,4-5,8,13,16,19-20H2,1-3H 3,(H,33,35)(H,34,37)/t27- ,28+/m0/s1; LKVVVVQQVFSHRO-WUFINQPMSA-N |
CC(C)c1cccc(c1)CNC[C@H]([C@@H]2Cc3cccc(c 3)CCCCNc4cc(cc(n4)OC)C(=O)N2)O; CC(C)c1c ccc(c1)CNCC(C2Cc3cccc(c3)CCCCNc4cc(cc(n4 )OC)C(=O)N2)O; COc1cc2cc(NCCCCc3cccc(C[C @H](NC2=O)[C@H](O)CNCc4cccc(c4)C(C)C)c3) n1; COc1cc2cc(NCCCCc3cccc(C[CH](NC2=O)[C H](O)CNCc4cccc(c4)C(C)C)c3)n1; C2(Cc3cc( CCCCNc1cc(cc(n1)OC)C(N2)=O)ccc3)C(CNCc4c c(ccc4)C(C)C)O |
(4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaen-2-one |
| 23168 | E75 | 1 | C20 H22 N4 O2 | InChI=1S/C20H22N4O2/c1-13 -18(19(24-26-13)14-5-3-2- 4-6-14)17-11-12-21-20(23- 17)22-15-7-9-16(25)10-8-1 5/h2-6,11-12,15-16,25H,7- 10H2,1H3,(H,21,22,23)/t15 -,16-; HOQWCELNTHTYAP-WKILWMFISA-N |
OC4CCC(Nc1nccc(n1)c3c(onc3c2ccccc2)C)CC4 ; Cc1c(c(no1)c2ccccc2)c3ccnc(n3)NC4CCC(C C4)O; Cc1onc(c2ccccc2)c1c3ccnc(N[CH]4CC[ CH](O)CC4)n3; Cc1onc(c2ccccc2)c1c3ccnc(N [C@@H]4CC[C@@H](O)CC4)n3 |
trans-4-{[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino}cyclohexanol |
| 23169 | E77 | 3 | C24 H30 N2 O6 | InChI=1S/C24H30N2O6/c1-26 (2)24(30)18-12-17-13-20(1 4-18)32-9-4-3-8-31-19-7-5 -6-16(10-19)11-21(22(28)1 5-27)25-23(17)29/h5-7,10, 12-14,21-22,27-28H,3-4,8- 9,11,15H2,1-2H3,(H,25,29) /t21-,22-/m0/s1; YKCXDIPNOWOCAE-VXKWHMMOSA-N |
CN(C)C(=O)c1cc2cc(c1)OCCCCOc3cccc(c3)C[C @H](NC2=O)[C@H](CO)O; CN(C)C(=O)c1cc2OCC CCOc3cccc(C[CH](NC(=O)c(c2)c1)[CH](O)CO) c3; C(C1Cc3cc(OCCCCOc2cc(C(N1)=O)cc(c2)C (=O)N(C)C)ccc3)(O)CO; CN(C)C(=O)c1cc2cc( c1)OCCCCOc3cccc(c3)CC(NC2=O)C(CO)O; CN(C )C(=O)c1cc2OCCCCOc3cccc(C[C@H](NC(=O)c(c 2)c1)[C@@H](O)CO)c3 |
(4S)-4-[(1R)-1,2-dihydroxyethyl]-N,N-dimethyl-2-oxo-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaene-19-carboxamide |
| 23170 | E78 CHEMBL4126445 |
1 | C20 H23 N3 O2 S | InChI=1S/C20H23N3O2S/c1-1 0-7-15(18-11(2)21-20(26-1 8)22-13(4)24)8-16-9-23(19 (25)17(10)16)12(3)14-5-6- 14/h7-8,12,14H,5-6,9H2,1- 4H3,(H,21,22,24)/t12-/m0/ s1; CNCRCDLWUGCPSJ-LBPRGKRZSA-N |
C[CH](C1CC1)N2Cc3cc(cc(C)c3C2=O)c4sc(NC( C)=O)nc4C; C[C@@H](C1CC1)N2Cc3cc(cc(C)c3 C2=O)c4sc(NC(C)=O)nc4C; Cc1cc(cc2c1C(=O) N(C2)[C@@H](C)C3CC3)c4c(nc(s4)NC(=O)C)C; Cc1cc(cc2c1C(=O)N(C2)C(C)C3CC3)c4c(nc(s 4)NC(=O)C)C |
~{N}-[5-[2-[(1~{S})-1-cyclopropylethyl]-7-methyl-1-oxidanylidene-3~{H}-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide |
| 23171 | E79 | 1 | C6 H11 N O5 | InChI=1S/C6H11NO5/c1-3(2- 4(8)9)7-5(10)6(11)12/h3,5 ,7,10H,2H2,1H3,(H,8,9)(H, 11,12)/t3-,5-/m1/s1; JHNXGAXXJGEJGB-NQXXGFSBSA-N |
C[CH](CC(O)=O)N[CH](O)C(O)=O; C[C@H](CC( =O)O)N[C@@H](C(=O)O)O; CC(CC(=O)O)NC(C(= O)O)O; C[C@H](CC(O)=O)N[C@H](O)C(O)=O |
(3R)-3-[[(1R)-1,2-bis(oxidanyl)-2-oxidanylidene-ethyl]amino]butanoic acid |
| 23172 | E7A | 3 | C23 H36 N2 O5 | InChI=1S/C23H36N2O5/c1-16 -9-7-5-4-6-8-10-30-19-13- 17(12-18(14-19)23(29)25(2 )3)22(28)24-20(11-16)21(2 7)15-26/h12-14,16,20-21,2 6-27H,4-11,15H2,1-3H3,(H, 24,28)/t16-,20+,21+/m1/s1; FIDGRIKGIUHGAW-CZAAIQMYSA-N |
C[CH]1CCCCCCCOc2cc(cc(c2)C(=O)N(C)C)C(=O )N[CH](C1)[CH](O)CO; CC1CCCCCCCOc2cc(cc( c2)C(=O)N(C)C)C(=O)NC(C1)C(CO)O; C[C@@H] 1CCCCCCCOc2cc(cc(c2)C(=O)N(C)C)C(=O)N[C@ @H](C1)[C@@H](O)CO; C(C(C1CC(CCCCCCCOc2c c(C(N1)=O)cc(c2)C(=O)N(C)C)C)O)O; C[C@@H ]1CCCCCCCOc2cc(cc(c2)C(=O)N(C)C)C(=O)N[C @@H](C1)[C@H](CO)O |
(10R,12S)-12-[(1R)-1,2-dihydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide |
| 23173 | E7B CHEMBL406220 ZINC000095613474 |
2 | C41 H68 O14 | InChI=1S/C41H68O14/c1-21( 2)36(53-34(47)20-31(45)35 (40(50)51)27(8)39(48)49)3 8(52-10)32(46)19-30(44)26 (7)29(43)13-11-24(5)37-25 (6)16-18-41(55-37)17-15-2 3(4)33(54-41)14-12-22(3)2 8(9)42/h21-26,29,31-33,36 -38,43,45-46H,11-20H2,1-1 0H3,(H,48,49)(H,50,51)/b3 5-27-/t22-,23+,24+,25-,26 -,29-,31+,32+,33-,36+,37- ,38-,41+/m0/s1; FLYBGKSOQRCWMB-SPVJCFRKSA-N |
CC1CCC2(CCC(C(O2)C(C)CCC(C(C)C(=O)CC(C(C (C(C)C)OC(=O)CC(C(=C(C)C(=O)O)C(=O)O)O)O C)O)O)C)OC1CCC(C)C(=O)C; CO[C@@H]([C@H]( O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@ @H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C( C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O )\C(C(O)=O)=C(/C)C(O)=O)C(C)C; C[C@@H]1C C[C@@]2(CC[C@@H]([C@@H](O2)[C@H](C)CC[C@ @H]([C@H](C)C(=O)C[C@H]([C@@H]([C@@H](C( C)C)OC(=O)C[C@H](/C(=C(\C)/C(=O)O)/C(=O) O)O)OC)O)O)C)O[C@H]1CC[C@H](C)C(=O)C; CO [CH]([CH](O)CC(=O)[CH](C)[CH](O)CC[CH](C )[CH]1O[C]2(CC[CH](C)[CH](CC[CH](C)C(C)= O)O2)CC[CH]1C)[CH](OC(=O)C[CH](O)C(C(O)= O)=C(C)C(O)=O)C(C)C; O=C(O)\C(=C(/C(=O)O )C(O)CC(=O)OC(C(C)C)C(OC)C(O)CC(=O)C(C)C (O)CCC(C2OC1(OC(C(CC1)C)CCC(C(=O)C)C)CCC 2C)C)C |
|
| 23174 | E7C CHEMBL517026 ZINC000027415691 |
2 | C24 H24 O7 | InChI=1S/C24H24O7/c1-14(2 )4-6-17-12-15(5-11-19(17) 26)13-24(23(29)30-3)20(21 (27)22(28)31-24)16-7-9-18 (25)10-8-16/h4-5,7-12,25- 27H,6,13H2,1-3H3/t24-/m1/ s1; NGOLMNWQNHWEKU-XMMPIXPASA-N |
COC(=O)[C]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O )C(=C1c3ccc(O)cc3)O; CC(=CCc1cc(ccc1O)C[ C@@]2(C(=C(C(=O)O2)O)c3ccc(cc3)O)C(=O)OC )C; CC(=CCc1cc(ccc1O)CC2(C(=C(C(=O)O2)O) c3ccc(cc3)O)C(=O)OC)C; COC(=O)[C@]1(Cc2c cc(O)c(CC=C(C)C)c2)OC(=O)C(=C1c3ccc(O)cc 3)O |
methyl (2R)-3-(4-hydroxyphenyl)-2-[[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]methyl]-4-oxidanyl-5-oxidanylidene-furan-2-carboxylate; Butyrolactone I |
| 23175 | E7D | 1 | C20 H29 N3 O6 | InChI=1S/C20H29N3O6/c1-3- 4-5-7-15(11-23(27)13-24)1 9(25)21-12-22-20(26)17-10 -14-8-6-9-16(28-2)18(14)2 9-17/h6,8-10,15,24,27H,3- 5,7,11-13H2,1-2H3,(H,21,2 5)(H,22,26)/t15-/m1/s1; SHHWEKDWPKWOKJ-OAHLLOKOSA-N |
CCCCC[C@H](CN(CO)O)C(=O)NCNC(=O)c1cc2ccc c(c2o1)OC; CCCCC[C@H](CN(O)CO)C(=O)NCNC( =O)c1oc2c(OC)cccc2c1; CCCCC[CH](CN(O)CO) C(=O)NCNC(=O)c1oc2c(OC)cccc2c1; CCCCCC(C N(CO)O)C(=O)NCNC(=O)c2cc1c(c(ccc1)OC)o2; CCCCCC(CN(CO)O)C(=O)NCNC(=O)c1cc2cccc(c 2o1)OC |
N-({[(2R)-2-{[hydroxy(hydroxymethyl)amino]methyl}heptanoyl]amino}methyl)-7-methoxy-1-benzofuran-2-carboxamide |
| 23176 | E7E CHEMBL4170489 |
1 | C17 H16 N4 O2 | InChI=1S/C17H16N4O2/c18-9 -10-3-1-4-11(7-10)20-17(2 3)12-5-2-6-14-13(12)8-15( 21-14)16(19)22/h1-8,21H,9 ,18H2,(H2,19,22)(H,20,23); BDFMFQJHWMAJCS-UHFFFAOYSA-N |
c1cc(cc(c1)NC(=O)c2cccc3c2cc([nH]3)C(=O) N)CN; NCc1cccc(NC(=O)c2cccc3[nH]c(cc23)C (N)=O)c1 |
~{N}4-[3-(aminomethyl)phenyl]-1~{H}-indole-2,4-dicarboxamide |
| 23177 | E7F CHEMBL4082869 |
1 | C21 H24 O10 | InChI=1S/C21H24O10/c22-8- 14-17(27)19(29)20(30)21(3 1-14)16-13(26)7-12(25)15( 18(16)28)11(24)6-3-9-1-4- 10(23)5-2-9/h1-2,4-5,7,14 ,17,19-23,25-30H,3,6,8H2/ t14-,17-,19+,20-,21+/m1/s 1; VZBPTZZTCBNBOZ-VJXVFPJBSA-N |
c1cc(ccc1CCC(=O)c2c(cc(c(c2O)C3C(C(C(C(O 3)CO)O)O)O)O)O)O; OC[C@H]1O[C@H]([C@H](O )[C@@H](O)[C@@H]1O)c2c(O)cc(O)c(C(=O)CCc 3ccc(O)cc3)c2O; OC[CH]1O[CH]([CH](O)[CH] (O)[CH]1O)c2c(O)cc(O)c(C(=O)CCc3ccc(O)cc 3)c2O; c1cc(ccc1CCC(=O)c2c(cc(c(c2O)[C@H ]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O) O)O)O |
1-[3-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2,4,6-tris(oxidanyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one |
| 23178 | E7G | 0 | C12 H20 N5 O8 P | InChI=1S/C12H20N5O8P/c1-2 -16-4-17(9-6(16)10(20)15- 12(13)14-9)11-8(19)7(18)5 (25-11)3-24-26(21,22)23/h 5,7-8,11,18-19H,2-4H2,1H3 ,(H2,21,22,23)(H3,13,14,1 5,20)/t5-,7-,8-,11-/m1/s1; HSMAREPZSRKNKX-IOSLPCCCSA-N |
CCN1CN(C2=C1C(=O)NC(=N2)N)C3C(C(C(O3)COP (=O)(O)O)O)O; CCN1CN(C2=C1C(=O)NC(=N2)N) [C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O )O)O; CCN1CN([C@@H]2O[C@H](CO[P](O)(O)=O )[C@@H](O)[C@H]2O)C3=C1C(=O)NC(=N3)N; CC N1CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH ]2O)C3=C1C(=O)NC(=N3)N |
7-ethyl, guanosine-5'-monophosphate |
| 23179 | E7H | 1 | C20 H24 N4 O2 | InChI=1S/C20H24N4O2/c21-1 7(25)16-5-13-14(23-16)2-1 -3-15(13)24-18(26)19-6-11 -4-12(7-19)9-20(22,8-11)1 0-19/h1-3,5,11-12,23H,4,6 -10,22H2,(H2,21,25)(H,24, 26)/t11-,12+,19+,20-; WGKDLQGKGXBCBV-SRRICDNISA-N |
c1cc2c(cc([nH]2)C(=O)N)c(c1)NC(=O)C34C[C @H]5C[C@@H](C3)CC(C5)(C4)N; c1cc2c(cc([n H]2)C(=O)N)c(c1)NC(=O)C34CC5CC(C3)CC(C5) (C4)N; NC(=O)c1[nH]c2cccc(NC(=O)C34C[CH] 5C[CH](CC(N)(C5)C3)C4)c2c1; NC(=O)c1[nH] c2cccc(NC(=O)C34C[C@@H]5C[C@@H](CC(N)(C5 )C3)C4)c2c1 |
4-[[(5~{S},7~{R})-3-azanyl-1-adamantyl]carbonylamino]-1~{H}-indole-2-carboxamide |
| 23180 | E7I | 2 | C7 H6 O Se | InChI=1S/C7H6OSe/c8-7(9)6 -4-2-1-3-5-6/h1-5H,(H,8,9 ); CPPIWWONXCQFEZ-UHFFFAOYSA-N |
[SeH]C(=O)c1ccccc1; c1ccc(cc1)C(=O)[SeH] | benzoselenoate |
| 23181 | E7J ZINC000082104103 |
2 | C12 H14 O5 | InChI=1S/C12H14O5/c13-7-1 -2-8-17-12(16)10-5-3-9(4- 6-10)11(14)15/h3-6,13H,1- 2,7-8H2,(H,14,15); QOBMQTZOKFYGNH-UHFFFAOYSA-N |
OCCCCOC(=O)c1ccc(cc1)C(O)=O; c1cc(ccc1C( =O)O)C(=O)OCCCCO |
4-(4-oxidanylbutoxycarbonyl)benzoic acid |
| 23182 | E7K CHEMBL6065272 |
2 | C27 H26 N6 S | InChI=1S/C27H26N6S/c1-19- 17-32(20(2)30-19)25-9-6-2 2-10-13-31(18-23(22)15-25 )27-28-16-26(34-27)14-21- 4-7-24(8-5-21)33-12-3-11- 29-33/h3-9,11-12,15-17H,1 0,13-14,18H2,1-2H3; JRPPFSVORXBCPF-UHFFFAOYSA-N |
Cc1cn(c(C)n1)c1cc2CN(CCc2cc1)c1ncc(Cc2cc c(cc2)n2cccn2)s1; Cc1cn(c(C)n1)c2ccc3CCN (Cc3c2)c4sc(Cc5ccc(cc5)n6cccn6)cn4; Cc1c n(c(n1)C)c2ccc3c(c2)CN(CC3)c4ncc(s4)Cc5c cc(cc5)n6cccn6 |
7-(2,4-dimethyl-1H-imidazol-1-yl)-2-(5-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline |
| 23183 | E7L | 1 | C10 H20 N2 O2 S | InChI=1S/C10H20N2O2S/c1-7 (2)6-9(11)10(14)15-5-4-12 -8(3)13/h7,9H,4-6,11H2,1- 3H3,(H,12,13)/t9-/m1/s1; FGUKBCKKFXHYHQ-SECBINFHSA-N |
CC(C)C[C@H](C(=O)SCCNC(=O)C)N; CC(C)C[CH ](N)C(=O)SCCNC(C)=O; CC(C)C[C@@H](N)C(=O )SCCNC(C)=O; CC(C)CC(C(=O)SCCNC(=O)C)N |
S-(2-acetamidoethyl) (2R)-2-azanyl-4-methyl-pentanethioate |
| 23184 | E7M | 4 | C30 H29 F3 N6 O2 | InChI=1S/C30H29F3N6O2/c1- 21-4-5-23(17-22(21)7-9-26 -20-35-28-3-2-10-36-39(26 )28)29(40)37-25-8-6-24(27 (18-25)30(31,32)33)19-34- 11-12-38-13-15-41-16-14-3 8/h2-6,8,10,17-18,20,34H, 11-16,19H2,1H3,(H,37,40); QSTONUKHARWXAU-UHFFFAOYSA-N |
c5c4ncc(C#Cc1c(C)ccc(c1)C(Nc2cc(c(cc2)CN CCN3CCOCC3)C(F)(F)F)=O)n4ncc5; Cc1ccc(cc 1C#Cc2cnc3n2nccc3)C(=O)Nc4ccc(c(c4)C(F)( F)F)CNCCN5CCOCC5; Cc1ccc(cc1C#Cc2cnc3ccc nn23)C(=O)Nc4ccc(CNCCN5CCOCC5)c(c4)C(F)( F)F |
3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[4-({[2-(morpholin-4-yl)ethyl]amino}methyl)-3-(trifluoromethyl)phenyl]benzamide |
| 23185 | E7N CHEMBL4786742 |
2 | C25 H31 N5 O3 S | InChI=1S/C25H31N5O3S/c1-3 -14-34(31,32)29-23-16-19( 6-9-24(23)33-2)22-15-20(1 7-28-25(22)26)18-4-7-21(8 -5-18)30-12-10-27-11-13-3 0/h4-9,15-17,27,29H,3,10- 14H2,1-2H3,(H2,26,28); JMJHOMFUECZGAD-UHFFFAOYSA-N |
CCC[S](=O)(=O)Nc1cc(ccc1OC)c2cc(cnc2N)c3 ccc(cc3)N4CCNCC4; CCCS(=O)(=O)Nc1cc(ccc1 OC)c2cc(cnc2N)c3ccc(cc3)N4CCNCC4 |
~{N}-[5-[2-azanyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]-2-methoxy-phenyl]propane-1-sulfonamide |
| 23186 | E7O CHEMBL2447888 ZINC000000028113 |
6 | C18 H13 N O3 | InChI=1S/C18H13NO3/c20-17 (14-9-3-4-10-15(14)18(21) 22)19-16-11-5-7-12-6-1-2- 8-13(12)16/h1-11H,(H,19,2 0)(H,21,22); JXTHEWSKYLZVJC-UHFFFAOYSA-N |
OC(=O)c1ccccc1C(=O)Nc2cccc3ccccc23; c1cc c2c(c1)cccc2NC(=O)c3ccccc3C(=O)O |
2-(naphthalen-1-ylcarbamoyl)benzoic acid |
| 23187 | E7P CHEMBL33567 ZINC000002033983 |
4 | C4 H10 N O5 P | InChI=1S/C4H10NO5P/c5-3(4 (6)7)1-2-11(8,9)10/h3H,1- 2,5H2,(H,6,7)(H2,8,9,10)/ t3-/m0/s1; DDOQBQRIEWHWBT-VKHMYHEASA-N |
N[C@@H](CC[P](O)(O)=O)C(O)=O; C(CP(=O)(O )O)C(C(=O)O)N; N[CH](CC[P](O)(O)=O)C(O)= O; OP(=O)(CCC(C(O)=O)N)O; C(CP(=O)(O)O)[ C@@H](C(=O)O)N |
(2S)-2-amino-4-phosphonobutanoic acid |
| 23188 | E7Q CHEMBL4963274 ZINC000005190032 |
6 | C16 H19 Cl N2 O4 | InChI=1S/C16H19ClN2O4/c1- 2-3-4-5-14(20)19(23)13-10 -15(21)18(16(13)22)12-8-6 -11(17)7-9-12/h6-9,13,23H ,2-5,10H2,1H3/t13-/m0/s1; ZAMVBYSBDZJLIX-ZDUSSCGKSA-N |
CCCCCC(=O)N([C@H]1CC(=O)N(C1=O)c2ccc(cc2 )Cl)O; CCCCCC(=O)N(O)[CH]1CC(=O)N(C1=O)c 2ccc(Cl)cc2; CCCCCC(=O)N(C1CC(=O)N(C1=O) c2ccc(cc2)Cl)O; CCCCCC(=O)N(O)[C@H]1CC(= O)N(C1=O)c2ccc(Cl)cc2 |
~{N}-[(3~{S})-1-(4-chlorophenyl)-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-~{N}-oxidanyl-hexanamide |
| 23189 | E7R CHEMBL26455 ZINC000000380547 |
1 | C10 H14 N4 O2 | InChI=1S/C10H14N4O2/c1-4- 5-14-6-11-8-7(14)9(15)13( 3)10(16)12(8)2/h6H,4-5H2, 1-3H3; HGFWMGARSDHJFP-UHFFFAOYSA-N |
CCCn1cnc2c1C(=O)N(C(=O)N2C)C; CCCn1cnc2N (C)C(=O)N(C)C(=O)c12 |
1,3-dimethyl-7-propyl-purine-2,6-dione |
| 23190 | E7S CHEMBL1877161 ZINC000000393885 |
4 | C10 H12 N2 O | InChI=1S/C10H12N2O/c1-6-3 -8-9(4-7(6)2)12-10(5-13)1 1-8/h3-4,13H,5H2,1-2H3,(H ,11,12); NLTYZPBQHXXZGL-UHFFFAOYSA-N |
c21c(cc(C)c(c1)C)nc(CO)n2; Cc1cc2c(cc1C) nc([nH]2)CO; Cc1cc2[nH]c(CO)nc2cc1C |
(5,6-dimethyl-1H-benzimidazol-2-yl)methanol |
| 23191 | E7T CHEMBL3962413 ZINC000115687217 |
1 | C22 H19 F5 N2 O3 | InChI=1S/C22H19F5N2O3/c1- 2-10-9-21(32,22(25,26)27) 20(12-8-13(23)18(24)19(31 )17(10)12)29-15-5-3-4-14- 11(15)6-7-16(30)28-14/h3- 8,10,20,29,31-32H,2,9H2,1 H3,(H,28,30)/t10-,20+,21- /m1/s1; VZPLUSXTJULLCS-SYQZRHMFSA-N |
CCC1CC(C(c2c1c(c(c(c2)F)F)O)Nc3cccc4c3C= CC(=O)N4)(C(F)(F)F)O; CC[CH]1C[C](O)([CH ](Nc2cccc3NC(=O)C=Cc23)c4cc(F)c(F)c(O)c1 4)C(F)(F)F; CC[C@@H]1C[C@@](O)([C@@H](Nc 2cccc3NC(=O)C=Cc23)c4cc(F)c(F)c(O)c14)C( F)(F)F; CC[C@@H]1C[C@@]([C@H](c2c1c(c(c( c2)F)F)O)Nc3cccc4c3C=CC(=O)N4)(C(F)(F)F) O |
5-[[(1S,2R,4R)-4-ethyl-6,7-bis(fluoranyl)-2,5-bis(oxidanyl)-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one |
| 23192 | E7U | 0 | C27 H44 O5 | InChI=1S/C27H44O5/c1-14-7 -10-27(31-13-14)15(2)21-2 4(32-27)23(30)22-17-6-5-1 6-11-19(28)20(29)12-26(16 ,4)18(17)8-9-25(21,22)3/h 14-24,28-30H,5-13H2,1-4H3 /t14-,15-,16+,17-,18+,19- ,20-,21+,22-,23+,24+,25-, 26+,27-/m0/s1; COVOPPXLDJVUSC-VZPCYZMJSA-N |
C[C@H]1CC[C@]2([C@H]([C@@H]3[C@@H](O2)[C @@H]([C@H]4[C@]3(CC[C@@H]5[C@@H]4CC[C@H] 6[C@]5(C[C@@H]([C@H](C6)O)O)C)C)O)C)OC1; CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CC (C(C6)O)O)C)C)O)C)OC1; C[CH]1CC[C]2(OC1) O[CH]3[CH](O)[CH]4[CH]5CC[CH]6C[CH](O)[C H](O)C[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C; C[C@H]1CC[C@]2(OC1)O[C@H]3[C@H](O)[C@@H] 4[C@H]5CC[C@@H]6C[C@H](O)[C@@H](O)C[C@@] 6(C)[C@@H]5CC[C@@]4(C)[C@@H]3[C@@H]2C |
(1S,2R,3R,4R,5'S,6S,7S,8S,9R,12R,13R,15S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-3,15,16-triol |
| 23193 | E7V CHEMBL6008369 |
1 | C25 H19 Br Cl2 N2 O3 S | InChI=1S/C25H19BrCl2N2O3S /c1-29(2)24(31)15-5-3-14( 4-6-15)13-30-22-11-17(34- 16-7-8-20(27)21(28)10-16) 9-19(26)18(22)12-23(30)25 (32)33/h3-12H,13H2,1-2H3, (H,32,33); MJYFVDNMTKLGTH-UHFFFAOYSA-N |
CN(C)C(=O)c1ccc(cc1)Cn2c3cc(cc(c3cc2C(=O )O)Br)Sc4ccc(c(c4)Cl)Cl; CN(C)C(=O)c1ccc (Cn2c(cc3c(Br)cc(Sc4ccc(Cl)c(Cl)c4)cc23) C(O)=O)cc1; c32c(cc(Sc1cc(c(Cl)cc1)Cl)cc 2Br)n(c(c3)C(O)=O)Cc4ccc(cc4)C(=O)N(C)C |
4-bromo-6-[(3,4-dichlorophenyl)sulfanyl]-1-{[4-(dimethylcarbamoyl)phenyl]methyl}-1H-indole-2-carboxylic acid |
| 23194 | E7W CHEMBL4163988 |
1 | C22 H25 N5 O2 | InChI=1S/C22H25N5O2/c23-1 3-14-6-5-7-15(12-14)24-20 -16-8-1-3-10-18(16)25-22( 27-20)26-19-11-4-2-9-17(1 9)21(28)29/h1,3,5-8,10,12 ,17,19H,2,4,9,11,13,23H2, (H,28,29)(H2,24,25,26,27) /t17-,19+/m1/s1; HGCXJWRMCKMKEG-MJGOQNOKSA-N |
c1ccc2c(c1)c(nc(n2)NC3CCCCC3C(=O)O)Nc4cc cc(c4)CN; c1ccc2c(c1)c(nc(n2)N[C@H]3CCCC [C@H]3C(=O)O)Nc4cccc(c4)CN; NCc1cccc(Nc2 nc(N[C@H]3CCCC[C@H]3C(O)=O)nc4ccccc24)c1 ; NCc1cccc(Nc2nc(N[CH]3CCCC[CH]3C(O)=O)n c4ccccc24)c1 |
(1~{R},2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid |
| 23195 | E7X | 0 | C16 H25 N7 O6 | InChI=1S/C16H25N7O6/c17-8 (16(27)28)1-2-22(3-4-24)5 -9-11(25)12(26)15(29-9)23 -7-21-10-13(18)19-6-20-14 (10)23/h6-9,11-12,15,24-2 6H,1-5,17H2,(H,27,28)(H2, 18,19,20)/t8-,9+,11+,12+, 15+/m0/s1; OHBJWDDPDJOYBP-OPYVMVOTSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CN(CCO)CC[CH] ([NH3+])C([O-])=O)[CH](O)[CH]3O; c1nc(c2 c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3) CN(CC[C@@H](C(=O)[O-])[NH3+])CCO)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN(CCO)CC[ C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]3O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCC(C(=O )[O-])[NH3+])CCO)O)O)N |
(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-hydroxyethyl)amino]-2-azaniumyl-butanoate |
| 23196 | E7Y CHEMBL15848 ZINC000003809850 |
2 | C22 H37 N O2 | InChI=1S/C22H37NO2/c1-2-3 -4-5-6-7-8-9-10-11-12-13- 14-15-16-17-18-19-22(25)2 3-20-21-24/h6-7,9-10,12-1 3,15-16,24H,2-5,8,11,14,1 7-21H2,1H3,(H,23,25)/b7-6 -,10-9-,13-12-,16-15-; LGEQQWMQCRIYKG-DOFZRALJSA-N |
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO ; CCCCC\C=C/C/C=C\C\C=C/C\C=C/CCCC(=O)NC CO; C(=O)(NCCO)CCC[C@H]=CC\C=C/C[C@H]=CC [C@H]=CCCCCC; CCCCCC=CCC=CCC=CCC=CCCCC(= O)NCCO |
(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide; N-arachidonoylethanolamine |
| 23197 | E7Z CHEMBL177366 |
1 | C7 H7 N O4 | InChI=1S/C7H7NO4/c1-8-3-6 (10)5(9)2-4(8)7(11)12/h2- 3,10H,1H3,(H,11,12); XWHROGRDGWNCHV-UHFFFAOYSA-N |
CN1C=C(O)C(=O)C=C1C(O)=O; CN1C=C(C(=O)C= C1C(=O)O)O |
1-methyl-5-oxidanyl-4-oxidanylidene-pyridine-2-carboxylic acid |
| 23198 | E80 CHEMBL1688383 ZINC000066114297 |
2 | C21 H28 N2 O3 | InChI=1S/C21H28N2O3/c1-6- 23(20-10-7-16(12-22-20)21 (24)25)17-8-9-18(15(4)5)1 9(11-17)26-13-14(2)3/h7-1 2,14-15H,6,13H2,1-5H3,(H, 24,25); JUCWZKDTWSKUAW-UHFFFAOYSA-N |
CCN(c1ccc(c(c1)OCC(C)C)C(C)C)c2ccc(cn2)C (=O)O; CCN(c1ccc(C(C)C)c(OCC(C)C)c1)c2cc c(cn2)C(O)=O |
6-[ethyl-[3-(2-methylpropoxy)-4-propan-2-yl-phenyl]amino]pyridine-3-carboxylic acid |
| 23199 | E81 | 1 | C12 H9 N O5 S | InChI=1S/C12H9NO5S/c14-7- 8-1-3-9(4-2-8)18-12(15)10 -5-6-11(19-10)13(16)17/h1 -6,14H,7H2; OFKWTDNFZOSQNL-UHFFFAOYSA-N |
OCc1ccc(OC(=O)c2sc(cc2)[N+]([O-])=O)cc1; c1cc(ccc1CO)OC(=O)c2ccc(s2)[N+](=O)[O-] |
[4-(hydroxymethyl)phenyl] 5-nitrothiophene-2-carboxylate |
| 23200 | E82 CHEMBL4161639 |
1 | C24 H24 N2 O | InChI=1S/C24H24N2O/c25-16 -17-6-3-9-19(14-17)20-10- 4-11-21(15-20)24(27)26-23 -13-5-8-18-7-1-2-12-22(18 )23/h1-4,6-7,9-12,14-15,2 3H,5,8,13,16,25H2,(H,26,2 7)/t23-/m0/s1; ONRUCWPTBOHFGA-QHCPKHFHSA-N |
NCc1cccc(c1)c2cccc(c2)C(=O)N[C@H]3CCCc4c cccc34; c1ccc2c(c1)CCC[C@@H]2NC(=O)c3ccc c(c3)c4cccc(c4)CN; NCc1cccc(c1)c2cccc(c2 )C(=O)N[CH]3CCCc4ccccc34; c1ccc2c(c1)CCC C2NC(=O)c3cccc(c3)c4cccc(c4)CN |
3-[3-(aminomethyl)phenyl]-~{N}-[(1~{S})-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide |