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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 12801 |  A1ADF |
0 | C15 H15 N3 O2 | InChI=1S/C15H15N3O2/c1-18 (2)14-9-7-13(8-10-14)17-1 6-12-5-3-11(4-6-12)15(19) 20/h3-10H,1-2H3,(H,19,20) /b17-16+; WCKQPPQRFNHPRJ-WUKNDPDISA-N |
CN(C)c1ccc(cc1)N=Nc2ccc(cc2)C(=O)O; CN(C )c1ccc(cc1)/N=N/c2ccc(cc2)C(=O)O; CN(C)c 1ccc(cc1)N=Nc2ccc(cc2)C(O)=O; CN(C)c1ccc (/N=N/c2ccc(cc2)C(=O)O)cc1 |
4-{(E)-[4-(dimethylamino)phenyl]diazenyl}benzoic acid |
| 12802 |  A1ADG CHEMBL282052 DB04833 |
5 | C16 H14 N2 O | InChI=1S/C16H14N2O/c1-11- 7-3-6-10-15(11)18-12(2)17 -14-9-5-4-8-13(14)16(18)1 9/h3-10H,1-2H3; JEYCTXHKTXCGPB-UHFFFAOYSA-N |
Cc1ccccc1N2C(=Nc3ccccc3C2=O)C; Cc1ccccc1 N1C(C)=Nc2ccccc2C1=O |
2-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one |
| 12803 |  A1ADH |
1 | C17 H22 N4 O5 S2 | InChI=1S/C17H22N4O5S2/c18 -27(23,24)15-5-1-13(2-6-1 5)9-11-20-17(22)21-12-10- 14-3-7-16(8-4-14)28(19,25 )26/h1-8H,9-12H2,(H2,18,2 3,24)(H2,19,25,26)(H2,20, 21,22); MBLSTXDMAAHFCE-UHFFFAOYSA-N |
N[S](=O)(=O)c1ccc(CCNC(=O)NCCc2ccc(cc2)[ S](N)(=O)=O)cc1; O=S(N)(=O)c1ccc(CCNC(=O )NCCc2ccc(cc2)S(N)(=O)=O)cc1; c1cc(ccc1C CNC(=O)NCCc2ccc(cc2)S(=O)(=O)N)S(=O)(=O) N |
4,4'-[carbonylbis(azanediylethane-2,1-diyl)]di(benzene-1-sulfonamide) |
| 12804 |  A1ADI |
3 | C9 H20 N2 O6 S2 | InChI=1S/C9H20N2O6S2/c12- 18(13,14)8-6-10-2-1-3-11( 5-4-10)7-9-19(15,16)17/h1 -9H2,(H,12,13,14)(H,15,16 ,17); QZTMPPUJIVQNKS-UHFFFAOYSA-N |
O[S](=O)(=O)CCN1CCCN(CC1)CC[S](O)(=O)=O; C1CN(CCN(C1)CCS(=O)(=O)O)CCS(=O)(=O)O; O=S(=O)(O)CCN1CCCN(CCS(=O)(=O)O)CC1 |
2,2'-(1,4-diazepane-1,4-diyl)di(ethane-1-sulfonic acid) |
| 12805 |  A1ADJ |
1 | C6 H8 | InChI=1S/C6H8/c1-2-4-6-5- 3-1/h1-2,5-6H,3-4H2; UVJHQYIOXKWHFD-UHFFFAOYSA-N |
C1=CCC=CC1; C1C=CCC=C1 | cyclohexa-1,4-diene |
| 12806 |  A1ADK CHEMBL16396 |
2 | C6 H10 | InChI=1S/C6H10/c1-2-4-6-5 -3-1/h1-2H,3-6H2; HGCIXCUEYOPUTN-UHFFFAOYSA-N |
C1CCC=CC1; C1C=CCCC1 | cyclohexene |
| 12807 |  A1ADL |
2 | C7 H12 | InChI=1S/C7H12/c1-7-5-3-2 -4-6-7/h5H,2-4,6H2,1H3; CTMHWPIWNRWQEG-UHFFFAOYSA-N |
CC1=CCCCC1; CC=1CCCCC=1 | 1-methylcyclohex-1-ene |
| 12808 |  A1ADM |
1 | C23 H30 N4 O4 | InChI=1S/C23H30N4O4/c1-23 (2)11-19(21(30)25-16(12-2 8)9-15-7-8-24-20(15)29)27 (13-23)22(31)18-10-14-5-3 -4-6-17(14)26-18/h3-6,10, 15-16,19,26,28H,7-9,11-13 H2,1-2H3,(H,24,29)(H,25,3 0)/t15-,16-,19-/m0/s1; VFSCZUUJUPXSPK-BXWFABGCSA-N |
CC1(C)CC(C(=O)NC(CC2CCNC2=O)CO)N(C1)C(=O )c1cc2ccccc2[NH]1; CC1(C[C@H](N(C1)C(=O) c2cc3ccccc3[nH]2)C(=O)N[C@@H](C[C@@H]4CC NC4=O)CO)C; CC1(C)C[C@H](N(C1)C(=O)c2[nH ]c3ccccc3c2)C(=O)N[C@H](CO)C[C@@H]4CCNC4 =O; CC1(C)C[CH](N(C1)C(=O)c2[nH]c3ccccc3 c2)C(=O)N[CH](CO)C[CH]4CCNC4=O; CC1(CC(N (C1)C(=O)c2cc3ccccc3[nH]2)C(=O)NC(CC4CCN C4=O)CO)C |
N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-1-(1H-indole-2-carbonyl)-4,4-dimethyl-L-prolinamide |
| 12809 |  A1ADN |
4 | C21 H16 N2 O | InChI=1S/C21H16N2O/c1-15- 11-13-17(14-12-15)23-20(1 6-7-3-2-4-8-16)22-19-10-6 -5-9-18(19)21(23)24/h2-14 H,1H3; QBGIEWLTLCNRED-UHFFFAOYSA-N |
Cc1ccc(cc1)N2C(=O)c3ccccc3N=C2c4ccccc4; Cc1ccc(cc1)N2C(=Nc3ccccc3C2=O)c4ccccc4; Cc1ccc(cc1)N1C(=Nc2ccccc2C1=O)c1ccccc1 |
3-(4-methylphenyl)-2-phenylquinazolin-4(3H)-one |
| 12810 |  A1ADO |
0 | C6 H12 F N O2 | InChI=1S/C6H12FNO2/c1-4(3 -7)2-5(8)6(9)10/h4-5H,2-3 ,8H2,1H3,(H,9,10)/t4-,5+/ m1/s1; FHOARJRQRXAPOF-UHNVWZDZSA-N |
C[C@H](C[C@@H](C(=O)O)N)CF; CC(CC(C(=O)O )N)CF; C[C@@H](CF)C[C@H](N)C(O)=O; C[CH] (CF)C[CH](N)C(O)=O; FCC(C)CC(N)C(=O)O |
(4R)-5-fluoro-L-leucine |
| 12811 |  A1ADP |
1 | C23 H27 N5 O8 S | InChI=1S/C23H27N5O8S/c1-3 -27-8-9-28(21(33)20(27)32 )23(36)26-17(13-4-6-14(30 )7-5-13)18(31)24-15(10-29 )19-25-16(22(34)35)12(2)1 1-37-19/h4-7,10,15-17,19, 25,30H,2-3,8-9,11H2,1H3,( H,24,31)(H,26,36)(H,34,35 )/t15-,16-,17-,19-/m1/s1; ZGACUYALUWENPI-YWTNHNAXSA-N |
CCN1CCN(C(=O)C1=O)C(=O)NC(c2ccc(cc2)O)C( =O)NC(C=O)C3NC(C(=C)CS3)C(=O)O; CCN1CCN( C(=O)C1=O)C(=O)N[C@H](c2ccc(cc2)O)C(=O)N [C@H](C=O)[C@@H]3N[C@H](C(=C)CS3)C(=O)O; CCN1CCN(C(=O)N[CH](C(=O)N[CH](C=O)[CH]2 N[CH](C(O)=O)C(=C)CS2)c3ccc(O)cc3)C(=O)C 1=O; CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H](C= O)[C@@H]2N[C@@H](C(O)=O)C(=C)CS2)c3ccc(O )cc3)C(=O)C1=O; OC(=O)C1NC(SCC1=C)C(C=O) NC(=O)C(NC(=O)N1CCN(CC)C(=O)C1=O)c1ccc(O )cc1 |
(2R,4R)-2-[(1R)-1-{[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoethyl]-5-methylidene-1,3-thiazinane-4-carboxylic acid |
| 12812 |  A1ADQ |
4 | C43 H32 Cl F9 N8 O5 S | InChI=1S/C43H32ClF9N8O5S/ c1-2-67(65,66)58-39-36-29 (44)10-11-34(37(36)60(57- 39)20-42(48,49)50)61-40(5 5-31-16-23(8-9-27(31)41(6 1)64)22-6-7-24(19-62)30(4 7)15-22)32(14-21-12-25(45 )17-26(46)13-21)54-35(63) 18-59-33-5-3-4-28(33)38(5 6-59)43(51,52)53/h6-13,15 -17,19,32H,2-5,14,18,20H2 ,1H3,(H,54,63)(H,57,58); AIQQZDCVPIRQSU-UHFFFAOYSA-N |
CCS(=O)(=O)Nc1c2c(ccc(c2n(n1)CC(F)(F)F)N 3C(=O)c4ccc(cc4N=C3C(Cc5cc(cc(c5)F)F)NC( =O)Cn6c7c(c(n6)C(F)(F)F)CCC7)c8ccc(c(c8) F)C=O)Cl; CCS(=O)(=O)Nc1c2c(ccc(c2n(n1)C C(F)(F)F)N3C(=O)c4ccc(cc4N=C3[C@H](Cc5cc (cc(c5)F)F)NC(=O)Cn6c7c(c(n6)C(F)(F)F)CC C7)c8ccc(c(c8)F)C=O)Cl; CC[S](=O)(=O)Nc1 nn(CC(F)(F)F)c2c(ccc(Cl)c12)N3C(=O)c4ccc (cc4N=C3[C@H](Cc5cc(F)cc(F)c5)NC(=O)Cn6n c(c7CCCc67)C(F)(F)F)c8ccc(C=O)c(F)c8; CC [S](=O)(=O)Nc1nn(CC(F)(F)F)c2c(ccc(Cl)c1 2)N3C(=O)c4ccc(cc4N=C3[CH](Cc5cc(F)cc(F) c5)NC(=O)Cn6nc(c7CCCc67)C(F)(F)F)c8ccc(C =O)c(F)c8; CCS(=O)(=O)Nc1nn(CC(F)(F)F)c2 c1c(Cl)ccc2N1C(=O)c2ccc(cc2N=C1C(Cc1cc(F )cc(F)c1)NC(=O)Cn1nc(c2CCCc21)C(F)(F)F)c 1ccc(C=O)c(F)c1 |
N-[(1S)-1-[(3P,7M)-3-{4-chloro-3-[(ethanesulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-7-(3-fluoro-4-formylphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl]acetamide |
| 12813 |  A1ADS |
2 | C34 H44 F N3 O7 | InChI=1S/C34H44FN3O7/c1-2 2(2)17-29(31(39)36-27(20- 28-9-6-15-43-28)19-25-14- 16-44-33(25)41)37-32(40)3 0(18-23-10-12-26(35)13-11 -23)38-34(42)45-21-24-7-4 -3-5-8-24/h3-5,7-8,10-13, 22,25,27-30H,6,9,14-21H2, 1-2H3,(H,36,39)(H,37,40)( H,38,42)/t25-,27-,28+,29+ ,30+/m1/s1; KTLVPXDSLURVFT-WJBPYKOESA-N |
Fc1ccc(cc1)CC(NC(=O)OCc1ccccc1)C(=O)NC(C C(C)C)C(=O)NC(CC1CCCO1)CC1CCOC1=O; CC(C) C[CH](NC(=O)[CH](Cc1ccc(F)cc1)NC(=O)OCc2 ccccc2)C(=O)N[CH](C[CH]3CCCO3)C[CH]4CCOC 4=O; CC(C)CC(C(=O)NC(CC1CCOC1=O)CC2CCCO2 )NC(=O)C(Cc3ccc(cc3)F)NC(=O)OCc4ccccc4; CC(C)C[C@@H](C(=O)N[C@H](C[C@H]1CCOC1=O) C[C@@H]2CCCO2)NC(=O)[C@H](Cc3ccc(cc3)F)N C(=O)OCc4ccccc4; CC(C)C[C@H](NC(=O)[C@H] (Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O)N[C@ @H](C[C@@H]3CCCO3)C[C@H]4CCOC4=O |
N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2R)-1-[(2S)-oxolan-2-yl]-3-[(3S)-2-oxooxolan-3-yl]propan-2-yl}-L-leucinamide |
| 12814 |  A1ADT |
8 | C34 H32 Fe N4 O5 | InChI=1S/C34H33N4O5.Fe/c1 -7-20-17(3)23-13-24-19(5) 22(9-10-31(39)40)28(37-24 )16-30-34(12-11-32(41)43- 34)33(6,42)29(38-30)15-27 -21(8-2)18(4)25(36-27)14- 26(20)35-23;/h7-8,13-16,4 2H,1-2,9-12H2,3-6H3,(H2-, 35,36,37,38,39,40);/q-1;+ 4/p-1/t33-,34-;/m1./s1; CYBWRCIPTVPWKW-YDXXJHAFSA-M |
Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe]47n2c(c1CC C(=O)O)cc8[n+]7c(c6)C(C89CCC(=O)O9)(C)O) C=C)C)C(=C3C)C=C; CC1=C(CCC(O)=O)C2=CC3= [N+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N+]7[Fe]46 [N]2C1=C8)C=C)c(C)c5C=C)[C](C)(O)[C]39CC C(=O)O9; O=C(O)CCC1=C(C)C2=CC3=[N+]4C(=C c5n6c(C=C7[N+]8=C(C=C1N2[Fe]648)C1(CCC(= O)O1)C7(C)O)c(C=C)c5C)C(C=C)=C3C; Cc1c2c c3[n+]4c(cc5c(c(c6n5[Fe]47n2c(c1CCC(=O)O )cc8[n+]7c(c6)[C@@]([C@@]89CCC(=O)O9)(C) O)C=C)C)C(=C3C)C=C; CC1=C(CCC(O)=O)C2=CC 3=[N@@+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N@+]7[ Fe@@]46[N@]2C1=C8)C=C)c(C)c5C=C)[C@@](C) (O)[C@@]39CCC(=O)O9 |
{3-[(2R,5'R)-9',14'-diethenyl-5'-hydroxy-5',10',15',19'-tetramethyl-5-oxo-4,5-dihydro-3H-spiro[furan-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa[1,3(24),6,8,10,12,14,16(22),17,19]decaen]-20'-yl-kappa~4~N~21'~,N~22'~,N~23'~,N~24'~]propanoato}iron |
| 12815 |  A1ADU |
2 | C23 H27 Cl2 F N4 O3 S | InChI=1S/C23H27Cl2FN4O3S/ c1-28(2)18-8-9-30(14-18)3 4(26,32)27-17-12-19(24)22 (20(25)13-17)23(31)29-10- 11-33-21(15-29)16-6-4-3-5 -7-16/h3-7,12-13,18,21H,8 -11,14-15H2,1-2H3/t18-,21 -,34-/m1/s1; OKUDLLICJLGJGV-ADTJAAABSA-N |
CN(C)[CH]1CCN(C1)[S](F)(=O)=Nc2cc(Cl)c(c (Cl)c2)C(=O)N3CCO[CH](C3)c4ccccc4; CN(C) C1CCN(C1)S(=Nc2cc(c(c(c2)Cl)C(=O)N3CCOC( C3)c4ccccc4)Cl)(=O)F; CN(C)[C@@H]1CCN(C1 )[S@](F)(=O)=Nc2cc(Cl)c(c(Cl)c2)C(=O)N3C CO[C@H](C3)c4ccccc4; O=C(N1CC(OCC1)c1ccc cc1)c1c(Cl)cc(N=S(F)(=O)N2CCC(C2)N(C)C)c c1Cl; CN(C)[C@@H]1CCN(C1)[S@@](=Nc2cc(c( c(c2)Cl)C(=O)N3CCO[C@H](C3)c4ccccc4)Cl)( =O)F |
(S~1~S,3R)-N-{3,5-dichloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-sulfonimidoyl fluoride |
| 12816 |  A1ADV |
2 | C23 H28 Cl F N4 O3 S | InChI=1S/C23H28ClFN4O3S/c 1-27(2)19-10-11-29(15-19) 33(25,31)26-18-8-9-20(21( 24)14-18)23(30)28-12-13-3 2-22(16-28)17-6-4-3-5-7-1 7/h3-9,14,19,22H,10-13,15 -16H2,1-2H3/t19-,22-,33-/ m1/s1; BERGFUUTFFRLQM-DJAOPXNMSA-N |
CN(C)C1CCN(C1)S(=Nc2ccc(c(c2)Cl)C(=O)N3C COC(C3)c4ccccc4)(=O)F; CN(C)[CH]1CCN(C1) [S](F)(=O)=Nc2ccc(c(Cl)c2)C(=O)N3CCO[CH] (C3)c4ccccc4; CN(C)[C@@H]1CCN(C1)[S@](F) (=O)=Nc2ccc(c(Cl)c2)C(=O)N3CCO[C@H](C3)c 4ccccc4; CN(C)[C@@H]1CCN(C1)[S@@](=Nc2cc c(c(c2)Cl)C(=O)N3CCO[C@H](C3)c4ccccc4)(= O)F; O=C(N1CC(OCC1)c1ccccc1)c1ccc(N=S(F) (=O)N2CCC(C2)N(C)C)cc1Cl |
(S~1~S,3R)-N-{3-chloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-sulfonimidoyl fluoride |
| 12817 |  A1ADW CHEMBL3808775 |
0 | C10 H13 N O2 | InChI=1S/C10H13NO2/c1-7-4 -2-3-5-8(7)6-9(11)10(12)1 3/h2-5,9H,6,11H2,1H3,(H,1 2,13)/t9-/m0/s1; NHBKDLSKDKUGSB-VIFPVBQESA-N |
Cc1ccccc1C[CH](N)C(O)=O; Cc1ccccc1C[C@@H ](C(=O)O)N; Cc1ccccc1C[C@H](N)C(O)=O; Cc 1ccccc1CC(C(=O)O)N; NC(Cc1ccccc1C)C(=O)O |
(2S)-2-amino-3-(2-methylphenyl)propane-1,1-diol |
| 12818 |  A1ADX CHEMBL4852682 |
8 | C20 H21 N5 | InChI=1S/C20H21N5/c1-2-4- 18-16(3-1)17(12-22-18)15- 5-6-19-20(11-15)25(24-23- 19)13-14-7-9-21-10-8-14/h 1-6,11-12,14,21-22H,7-10, 13H2; PNWXIFPGKLWYOV-UHFFFAOYSA-N |
c1cc(cc2c1nnn2CC1CCNCC1)c1c[NH]c2ccccc21 ; C1CC(CCN1)Cn2nnc3ccc(cc23)c4c[nH]c5ccc cc45; c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)n(n n4)CC5CCNCC5 |
(6M)-6-(1H-indol-3-yl)-1-[(piperidin-4-yl)methyl]-1H-benzotriazole |
| 12819 |  A1ADY |
0 | C9 H10 N2 O4 | InChI=1S/C9H10N2O4/c10-7( 9(12)13)5-6-3-1-2-4-8(6)1 1(14)15/h1-4,7H,5,10H2,(H ,12,13)/t7-/m0/s1; SDZGVFSSLGTJAJ-ZETCQYMHSA-N |
c1ccc(c(c1)CC(C(=O)O)N)[N+](=O)[O-]; N[C @@H](Cc1ccccc1[N+]([O-])=O)C(O)=O; O=[N+ ]([O-])c1ccccc1CC(N)C(=O)O; c1ccc(c(c1)C [C@@H](C(=O)O)N)[N+](=O)[O-]; N[CH](Cc1c cccc1[N+]([O-])=O)C(O)=O |
(2~{S})-2-azanyl-3-[2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]propan-1-ol |
| 12820 |  A1ADZ |
0 | C10 H13 N O3 | InChI=1S/C10H13NO3/c1-14- 9-5-3-2-4-7(9)6-8(11)10(1 2)13/h2-5,8H,6,11H2,1H3,( H,12,13)/t8-/m0/s1; SEUPQWHWULSGJC-QMMMGPOBSA-N |
COc1ccccc1C[C@H](N)C(O)=O; COc1ccccc1CC( N)C(=O)O; COc1ccccc1C[CH](N)C(O)=O; COc1 ccccc1CC(C(=O)O)N; COc1ccccc1C[C@@H](C(= O)O)N |
(2S)-2-amino-3-(2-methoxyphenyl)propan-1-ol |
| 12821 |  A1AE0 |
0 | C53 H76 N4 O15 | InChI=1S/C53H76N4O15/c1-1 3-40-53(8)46(71-51(64)72- 53)31(4)41(55-66-12)29(2) 27-52(7,65-11)45(70-49-43 (59)39(56(9)10)25-30(3)67 -49)32(5)44(33(6)48(62)68 -40)69-50(63)54-24-18-16- 14-15-17-19-34-20-23-36-3 8(26-34)57(35-21-22-35)28 -37(42(36)58)47(60)61/h20 ,23,26,28-33,35,39-40,43- 46,49,59H,13-16,18,21-22, 24-25,27H2,1-12H3,(H,54,6 3)(H,60,61)/b55-41+/t29-, 30-,31+,32+,33-,39+,40-,4 3-,44+,45-,46-,49+,52-,53 -/m1/s1; TYNGZJWSKWCGOH-NPZJNIBRSA-N |
CC[C@@H]1[C@@]2([C@@H]([C@H](/C(=N/OC)/[ C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C (=O)O1)C)OC(=O)NCCCCCC#Cc3ccc4c(c3)N(C=C (C4=O)C(=O)O)C5CC5)C)O[C@H]6[C@@H]([C@H] (C[C@H](O6)C)N(C)C)O)(C)OC)C)C)OC(=O)O2) C; CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCCC C#Cc2ccc3C(=O)C(=CN(C4CC4)c3c2)C(O)=O)[C H](C)[CH](O[CH]5O[CH](C)C[CH]([CH]5O)N(C )C)[C](C)(C[CH](C)C(=NOC)[CH](C)[CH]6OC( =O)O[C]16C)OC; O=C(O)C1=CN(C2CC2)c2cc(cc c2C1=O)C#CCCCCCNC(=O)OC1C(C)C(=O)OC(CC)C 2(C)OC(=O)OC2C(C)\C(=N\OC)C(C)CC(C)(OC)C (OC2OC(C)CC(N(C)C)C2O)C1C; CCC1C2(C(C(C( =NOC)C(CC(C(C(C(C(C(=O)O1)C)OC(=O)NCCCCC C#Cc3ccc4c(c3)N(C=C(C4=O)C(=O)O)C5CC5)C) OC6C(C(CC(O6)C)N(C)C)O)(C)OC)C)C)OC(=O)O 2)C; CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O) NCCCCCC#Cc2ccc3C(=O)C(=CN(C4CC4)c3c2)C(O )=O)[C@H](C)[C@@H](O[C@@H]5O[C@H](C)C[C@ @H]([C@H]5O)N(C)C)[C@@](C)(C[C@@H](C)\C( =N/OC)[C@H](C)[C@H]6OC(=O)O[C@]16C)OC |
1-cyclopropyl-7-{7-[({[(3aR,4R,7R,8S,9S,10R,11R,13R,14E,15S,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-14-(methoxyimino)-3a,7,9,11,13,15-hexamethyl-2,6-dioxododecahydro-2H,4H-[1,3]dioxolo[4,5-c]oxacyclotetradecin-8-yl]oxy}carbonyl)amino]hept-1-yn-1-yl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name); macrolone MCX-91 |
| 12822 |  A1AE1 |
0 | C54 H81 F N6 O15 | InChI=1S/C54H81FN6O15/c1- 13-41-54(8)47(75-52(68)76 -54)31(4)42(57-70-12)29(2 )27-53(7,69-11)46(74-50-4 4(63)40(58(9)10)24-30(3)7 1-50)32(5)45(33(6)49(66)7 2-41)73-51(67)56-18-14-15 -19-59-20-22-60(23-21-59) 39-26-38-35(25-37(39)55)4 3(62)36(48(64)65)28-61(38 )34-16-17-34/h25-26,28-34 ,40-41,44-47,50,63H,13-24 ,27H2,1-12H3,(H,56,67)(H, 64,65)/b57-42+/t29-,30-,3 1+,32+,33-,40+,41-,44-,45 +,46-,47-,50+,53-,54-/m1/ s1; RVEYYYFSPNYNOZ-PXZPORDJSA-N |
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCC N2CCN(CC2)c3cc4N(C=C(C(O)=O)C(=O)c4cc3F) C5CC5)[C@H](C)[C@@H](O[C@@H]6O[C@H](C)C[ C@@H]([C@H]6O)N(C)C)[C@@](C)(C[C@@H](C)\ C(=N/OC)[C@H](C)[C@H]7OC(=O)O[C@]17C)OC; CCC1C2(C(C(C(=NOC)C(CC(C(C(C(C(C(=O)O1) C)OC(=O)NCCCCN3CCN(CC3)c4cc5c(cc4F)C(=O) C(=CN5C6CC6)C(=O)O)C)OC7C(C(CC(O7)C)N(C) C)O)(C)OC)C)C)OC(=O)O2)C; CC[CH]1OC(=O)[ CH](C)[CH](OC(=O)NCCCCN2CCN(CC2)c3cc4N(C =C(C(O)=O)C(=O)c4cc3F)C5CC5)[CH](C)[CH]( O[CH]6O[CH](C)C[CH]([CH]6O)N(C)C)[C](C)( C[CH](C)C(=NOC)[CH](C)[CH]7OC(=O)O[C]17C )OC; CC[C@@H]1[C@@]2([C@@H]([C@H](/C(=N/ OC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C @H](C(=O)O1)C)OC(=O)NCCCCN3CCN(CC3)c4cc5 c(cc4F)C(=O)C(=CN5C6CC6)C(=O)O)C)O[C@H]7 [C@@H]([C@H](C[C@H](O7)C)N(C)C)O)(C)OC)C )C)OC(=O)O2)C; O=C(O)C1=CN(C2CC2)c2cc(c( F)cc2C1=O)N1CCN(CC1)CCCCNC(=O)OC1C(C)C(= O)OC(CC)C2(C)OC(=O)OC2C(C)\C(=N\OC)C(C)C C(C)(OC)C(OC2OC(C)CC(N(C)C)C2O)C1C |
1-cyclopropyl-7-(4-{4-[({[(3aR,4R,7R,8S,9S,10R,11R,13R,14E,15S,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-14-(methoxyimino)-3a,7,9,11,13,15-hexamethyl-2,6-dioxododecahydro-2H,4H-[1,3]dioxolo[4,5-c]oxacyclotetradecin-8-yl]oxy}carbonyl)amino]butyl}piperazin-1-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name); macrolone MCX-128 |
| 12823 |  A1AE2 |
2 | C33 H51 N5 O4 | InChI=1S/C33H51N5O4/c1-4- 10-28-12-5-6-14-33(28)42- 25-30(39)21-34-19-9-13-29 -23-38(37-36-29)20-8-7-11 -27-15-17-32(18-16-27)41- 24-31(40)22-35-26(2)3/h5- 6,12,14-18,23,26,30-31,34 -35,39-40H,4,7-11,13,19-2 2,24-25H2,1-3H3; YQSRDTSIHACZCZ-UHFFFAOYSA-N |
CCCc1ccccc1OCC(CNCCCc2cn(nn2)CCCCc3ccc(c c3)OCC(CNC(C)C)O)O; CCCc1ccccc1OC[C@H](C NCCCc2cn(nn2)CCCCc3ccc(cc3)OC[C@H](CNC(C )C)O)O; CCCc1ccccc1OC[CH](O)CNCCCc2cn(CC CCc3ccc(OC[CH](O)CNC(C)C)cc3)nn2; CCCc1c cccc1OC[C@@H](O)CNCCCc2cn(CCCCc3ccc(OC[C @@H](O)CNC(C)C)cc3)nn2; CC(C)NCC(O)COc1c cc(CCCCn2cc(nn2)CCCNCC(O)COc2ccccc2CCC)c c1 |
(2S)-1-[(3-{1-[4-(4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)butyl]-1H-1,2,3-triazol-4-yl}propyl)amino]-3-(2-propylphenoxy)propan-2-ol |
| 12824 |  A1AE3 CHEMBL5639286 |
1 | C27 H27 N5 O5 | InChI=1S/C27H27N5O5/c1-34 -23-7-18(3-5-22(23)37-12- 19-4-6-24(35-2)28-9-19)11 -31-17-30-21-8-20(10-29-2 5(21)31)26(33)32-13-27(14 -32)15-36-16-27/h3-10,17H ,11-16H2,1-2H3; GGMUAMIMZXIUOT-UHFFFAOYSA-N |
COc1ccc(cn1)COc2ccc(cc2OC)Cn3cnc4c3ncc(c 4)C(=O)N5CC6(C5)COC6; COc1ccc(COc2ccc(Cn 3cnc4cc(cnc34)C(=O)N5CC6(COC6)C5)cc2OC)c n1; O=C(N1CC2(C1)COC2)c1cc2ncn(Cc3ccc(OC c4ccc(OC)nc4)c(OC)c3)c2nc1 |
[3-({3-methoxy-4-[(6-methoxypyridin-3-yl)methoxy]phenyl}methyl)-3H-imidazo[4,5-b]pyridin-6-yl](2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone |
| 12825 |  A1AE4 |
22 | C30 H26 N4 O4 | InChI=1S/C30H26N4O4/c1-30 (2,37)20-11-9-19(10-12-20 )27-33-25-15-21(13-14-22( 25)28(35)34-27)32-29(36)2 3-17-31-24(16-26(23)38-3) 18-7-5-4-6-8-18/h4-17,37H ,1-3H3,(H,32,36)(H,33,34, 35); KVOHBVVFLUPAFE-UHFFFAOYSA-N |
COc1cc(ncc1C(=O)Nc1ccc2c(c1)NC(=NC2=O)c1 ccc(cc1)C(C)(C)O)c1ccccc1; CC(C)(c1ccc(c c1)C2=NC(=O)c3ccc(cc3N2)NC(=O)c4cnc(cc4O C)c5ccccc5)O; COc1cc(ncc1C(=O)Nc2ccc3C(= O)N=C(Nc3c2)c4ccc(cc4)C(C)(C)O)c5ccccc5 |
N-{2-[4-(2-hydroxypropan-2-yl)phenyl]-4-oxo-1,4-dihydroquinazolin-7-yl}-4-methoxy-6-phenylpyridine-3-carboxamide |
| 12826 |  A1AE5 CHEMBL5218866 |
2 | C20 H16 O6 | InChI=1S/C20H16O6/c1-25-1 3-7-3-11(4-8-13)15-17(21) 19(23)16(20(24)18(15)22)1 2-5-9-14(26-2)10-6-12/h3- 10,21,24H,1-2H3; DOTVVGIJKMIBHU-UHFFFAOYSA-N |
COc1ccc(cc1)C2=C(O)C(=O)C(=C(O)C2=O)c3cc c(OC)cc3; COc1ccc(cc1)C2=C(C(=O)C(=C(C2= O)O)c3ccc(cc3)OC)O; OC1=C(c2ccc(OC)cc2)C (=O)C(O)=C(c2ccc(OC)cc2)C1=O |
2~3~,2~6~-dihydroxy-1~4~,3~4~-dimethoxy[1~1~,2~1~:2~4~,3~1~-terphenyl]-2~2~,2~5~-dione |
| 12827 |  A1AE6 |
4 | C20 H25 F N4 O3 S | InChI=1S/C20H25FN4O3S/c1- 14-4-5-15(9-22-14)17-13-2 9-18(24-17)10-23-20(27)16 -3-2-7-25(11-16)19(26)12- 28-8-6-21/h4-5,9,13,16H,2 -3,6-8,10-12H2,1H3,(H,23, 27)/t16-/m0/s1; BAIMYTMUAKNCDJ-INIZCTEOSA-N |
Cc1ccc(cn1)c2csc(n2)CNC(=O)C3CCCN(C3)C(= O)COCCF; Cc1ccc(cn1)c2csc(n2)CNC(=O)[C@H ]3CCCN(C3)C(=O)COCCF; Cc1ccc(cn1)c2csc(C NC(=O)[CH]3CCCN(C3)C(=O)COCCF)n2; Cc1ccc (cn1)c2csc(CNC(=O)[C@H]3CCCN(C3)C(=O)COC CF)n2; O=C(NCc1nc(cs1)c1ccc(C)nc1)C1CCCN (C1)C(=O)COCCF |
(3S)-1-[(2-fluoroethoxy)acetyl]-N-{[(4P)-4-(6-methylpyridin-3-yl)-1,3-thiazol-2-yl]methyl}piperidine-3-carboxamide |
| 12828 |  A1AE7 CHEMBL4875970 |
8 | C20 H21 F N6 | InChI=1S/C20H21FN6/c21-15 -2-3-16-17(13-23-19(16)12 -15)14-1-4-18-20(11-14)27 (25-24-18)10-9-26-7-5-22- 6-8-26/h1-4,11-13,22-23H, 5-10H2; NWBMXBXPSXUWBK-UHFFFAOYSA-N |
c1cc2c(cc1c3c[nH]c4c3ccc(c4)F)n(nn2)CCN5 CCNCC5; Fc1ccc2c([nH]cc2c3ccc4nnn(CCN5CC NCC5)c4c3)c1; Fc1cc2[NH]cc(c3ccc4nnn(CCN 5CCNCC5)c4c3)c2cc1 |
(6M)-6-(6-fluoro-1H-indol-3-yl)-1-[2-(piperazin-1-yl)ethyl]-1H-benzotriazole |
| 12829 |  A1AE8 |
8 | C28 H21 F2 N5 O2 | InChI=1S/C28H21F2N5O2/c1- 18-17-34-25(24(16-32-34)2 6(36)33-22-9-5-6-19(14-22 )15-31)27(37)35(18)23-12- 10-21(11-13-23)28(29,30)2 0-7-3-2-4-8-20/h2-14,16,1 8H,17H2,1H3,(H,33,36)/t18 -/m0/s1; XXXBMVUCPXBZMT-SFHVURJKSA-N |
C[C@H]1Cn2ncc(C(=O)Nc3cccc(c3)C#N)c2C(=O )N1c4ccc(cc4)C(F)(F)c5ccccc5; C[CH]1Cn2n cc(C(=O)Nc3cccc(c3)C#N)c2C(=O)N1c4ccc(cc 4)C(F)(F)c5ccccc5; CC1Cn2c(c(cn2)C(=O)Nc 3cccc(c3)C#N)C(=O)N1c4ccc(cc4)C(c5ccccc5 )(F)F; FC(F)(c1ccccc1)c1ccc(cc1)N1C(C)Cn 2ncc(c2C1=O)C(=O)Nc1cc(C#N)ccc1; C[C@H]1 Cn2c(c(cn2)C(=O)Nc3cccc(c3)C#N)C(=O)N1c4 ccc(cc4)C(c5ccccc5)(F)F |
(6S,8R)-N-(3-cyanophenyl)-5-{4-[difluoro(phenyl)methyl]phenyl}-6-methyl-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide |
| 12830 |  A1AE9 |
2 | C31 H30 N4 O2 | InChI=1S/C31H30N4O2/c1-22 (36)34-21-30-28(19-32-35( 30)20-27(34)18-23-8-3-2-4 -9-23)24-13-15-26(16-14-2 4)31(37)33-17-7-11-25-10- 5-6-12-29(25)33/h2-6,8-10 ,12-16,19,27H,7,11,17-18, 20-21H2,1H3/t27-/m0/s1; ZYSMPORNWLASGT-MHZLTWQESA-N |
CC(=O)N1Cc2c(cnn2CC1Cc3ccccc3)c4ccc(cc4) C(=O)N5CCCc6c5cccc6; CC(=O)N1Cc2c(cnn2CC 1Cc1ccccc1)c1ccc(cc1)C(=O)N1CCCc2ccccc21 ; CC(=O)N1Cc2c(cnn2C[C@@H]1Cc3ccccc3)c4c cc(cc4)C(=O)N5CCCc6c5cccc6; CC(=O)N1Cc2n (C[CH]1Cc3ccccc3)ncc2c4ccc(cc4)C(=O)N5CC Cc6ccccc56; CC(=O)N1Cc2n(C[C@@H]1Cc3cccc c3)ncc2c4ccc(cc4)C(=O)N5CCCc6ccccc56 |
(S)-1-(6-benzyl-3-(4-(1,2,3,4-tetrahydroquinoline-1-carbonyl)phenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)ethan-1-one; 1-[(6S,8R)-6-benzyl-3-[4-(3,4-dihydroquinoline-1(2H)-carbonyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]ethan-1-one |
| 12831 |  A1AEA CHEMBL5314475 DB18971 |
2 | C28 H36 F N3 O | InChI=1S/C28H36FN3O/c1-5- 14-31-16-22(17-31)33-21-1 2-10-20(11-13-21)27-26-24 (23-8-6-7-9-25(23)30-26)1 5-19(2)32(27)18-28(3,4)29 /h6-13,19,22,27,30H,5,14- 18H2,1-4H3/t19-,27-/m1/s1; LBSFUBLFDCAEKV-XHCCPWGMSA-N |
CCCN1CC(C1)Oc1ccc(cc1)C1c2[NH]c3ccccc3c2 CC(C)N1CC(C)(C)F; CCCN1CC(C1)Oc2ccc(cc2) [C@@H]3c4c(c5ccccc5[nH]4)C[C@H](N3CC(C)( C)F)C; CCCN1CC(C1)Oc2ccc(cc2)[CH]3N(CC(C )(C)F)[CH](C)Cc4c3[nH]c5ccccc45; CCCN1CC (C1)Oc2ccc(cc2)C3c4c(c5ccccc5[nH]4)CC(N3 CC(C)(C)F)C; CCCN1CC(C1)Oc2ccc(cc2)[C@H] 3N(CC(C)(C)F)[C@H](C)Cc4c3[nH]c5ccccc45 |
palazestrant; (1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-{4-[(1-propylazetidin-3-yl)oxy]phenyl}-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole |
| 12832 |  A1AEB |
2 | C19 H27 N5 O3 | InChI=1S/C19H27N5O3/c1-13 -9-18(20-2)23-19(21-13)22 -14-5-6-16(26-3)17(10-14) 27-12-15(25)11-24-7-4-8-2 4/h5-6,9-10,15,25H,4,7-8, 11-12H2,1-3H3,(H2,20,21,2 2,23)/t15-/m1/s1; KUENQALMXHZZBJ-OAHLLOKOSA-N |
CNc1cc(C)nc(Nc2ccc(OC)c(OC[CH](O)CN3CCC3 )c2)n1; CNc1cc(C)nc(Nc2ccc(OC)c(OC[C@H]( O)CN3CCC3)c2)n1; Cc1cc(nc(n1)Nc2ccc(c(c2 )OCC(CN3CCC3)O)OC)NC; OC(COc1cc(Nc2nc(C) cc(NC)n2)ccc1OC)CN1CCC1; Cc1cc(nc(n1)Nc2 ccc(c(c2)OC[C@@H](CN3CCC3)O)OC)NC |
(2R)-1-(azetidin-1-yl)-3-(2-methoxy-5-{[4-methyl-6-(methylamino)pyrimidin-2-yl]amino}phenoxy)propan-2-ol |
| 12833 |  A1AEC |
0 | C30 H25 F N5 O S | InChI=1S/C30H24FN5OS/c1-3 4-17-14-21(22-8-2-3-10-25 (22)34)18-30-35(27-11-4-5 -13-28(27)38-30)20-29(37) 32-19-23-24(31)9-6-12-26( 23)36-16-7-15-33-36/h2-18 H,19-20H2,1H3/p+1; WJZSCZPHSLKFLO-UHFFFAOYSA-O |
CN1C=C/C(=C\c2[n+](c3ccccc3s2)CC(=O)NCc4 c(cccc4F)n5cccn5)/c6c1cccc6; CN1C=CC(=Cc 2sc3ccccc3[n+]2CC(=O)NCc4c(F)cccc4n5cccn 5)c6ccccc16; Fc1cccc(n2cccn2)c1CNC(=O)C[ n+]1c2ccccc2sc1\C=C1/C=CN(C)c2ccccc21; C N1C=CC(=Cc2[n+](c3ccccc3s2)CC(=O)NCc4c(c ccc4F)n5cccn5)c6c1cccc6; CN1C=CC(=C\c2sc 3ccccc3[n+]2CC(=O)NCc4c(F)cccc4n5cccn5)/ c6ccccc16 |
3-[2-({[(6P)-2-fluoro-6-(1H-pyrazol-1-yl)phenyl]methyl}amino)-2-oxoethyl]-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium; 365A-061 |
| 12834 |  A1AED |
0 | C27 H24 N3 O S | InChI=1S/C27H23N3OS/c1-29 -16-15-21(22-11-5-6-12-23 (22)29)17-27-30(24-13-7-8 -14-25(24)32-27)19-26(31) 28-18-20-9-3-2-4-10-20/h2 -17H,18-19H2,1H3/p+1; ODRPVHJDFXJROA-UHFFFAOYSA-O |
CN1C=CC(=Cc2[n+](c3ccccc3s2)CC(=O)NCc4cc ccc4)c5c1cccc5; CN1C=C/C(=C\c2[n+](c3ccc cc3s2)CC(=O)NCc4ccccc4)/c5c1cccc5; CN1C= C\C(=C/c2sc3ccccc3[n+]2CC(=O)NCc4ccccc4) c5ccccc15; CN1C=C/C(=C\c2sc3ccccc3[n+]2C C(=O)NCc2ccccc2)c2ccccc21; CN1C=CC(=Cc2s c3ccccc3[n+]2CC(=O)NCc4ccccc4)c5ccccc15 |
3-[2-(benzylamino)-2-oxoethyl]-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium; 365A-084 |
| 12835 |  A1AEE |
0 | C30 H26 N5 O S | InChI=1S/C30H25N5OS/c1-33 -18-15-22(24-10-3-5-12-26 (24)33)19-30-34(27-13-6-7 -14-28(27)37-30)21-29(36) 31-20-23-9-2-4-11-25(23)3 5-17-8-16-32-35/h2-19H,20 -21H2,1H3/p+1; IPCKTFJCCLGQKH-UHFFFAOYSA-O |
CN1C=C/C(=C\c2sc3ccccc3[n+]2CC(=O)NCc2cc ccc2n2cccn2)c2ccccc21; CN1C=C\C(=C/c2sc3 ccccc3[n+]2CC(=O)NCc4ccccc4n5cccn5)c6ccc cc16; CN1C=C/C(=C\c2[n+](c3ccccc3s2)CC(= O)NCc4ccccc4n5cccn5)/c6c1cccc6; CN1C=CC( =Cc2sc3ccccc3[n+]2CC(=O)NCc4ccccc4n5cccn 5)c6ccccc16; CN1C=CC(=Cc2[n+](c3ccccc3s2 )CC(=O)NCc4ccccc4n5cccn5)c6c1cccc6 |
2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-3-[2-oxo-2-({[(2P)-2-(1H-pyrazol-1-yl)phenyl]methyl}amino)ethyl]-1,3-benzothiazol-3-ium; 365A-087 |
| 12836 |  A1AEF |
0 | C27 H23 F N3 O S | InChI=1S/C27H22FN3OS/c1-3 0-15-14-19(21-9-3-5-11-23 (21)30)16-27-31(24-12-6-7 -13-25(24)33-27)18-26(32) 29-17-20-8-2-4-10-22(20)2 8/h2-16H,17-18H2,1H3/p+1; OXVKKJDNZJSEON-UHFFFAOYSA-O |
CN1C=C\C(=C/c2sc3ccccc3[n+]2CC(=O)NCc4cc ccc4F)c5ccccc15; CN1C=CC(=Cc2[n+](c3cccc c3s2)CC(=O)NCc4ccccc4F)c5c1cccc5; CN1C=C C(=Cc2sc3ccccc3[n+]2CC(=O)NCc4ccccc4F)c5 ccccc15; Fc1ccccc1CNC(=O)C[n+]1c2ccccc2s c1\C=C1/C=CN(C)c2ccccc21; CN1C=C/C(=C\c2 [n+](c3ccccc3s2)CC(=O)NCc4ccccc4F)/c5c1c ccc5 |
3-(2-{[(2-fluorophenyl)methyl]amino}-2-oxoethyl)-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium; 365A-088 |
| 12837 |  A1AEG CHEMBL5567342 |
4 | C30 H28 N4 O9 | InChI=1S/C30H28N4O9/c1-16 -20(12-19(34(39)40)13-24( 16)42-4)30-32(17(2)22-6-5 -7-26(35)33(22)30)27(36)1 5-43-25-11-9-18-8-10-23(4 1-3)21(14-28(37)38)29(18) 31-25/h5-13,17,30H,14-15H 2,1-4H3,(H,37,38)/t17-,30 -/m0/s1; DVMANWDLYSAEPI-ZOKDDAQRSA-N |
Cc1c(cc(cc1OC)[N+](=O)[O-])C2N(C(C3=CC=C C(=O)N23)C)C(=O)COc4ccc5ccc(c(c5n4)CC(=O )O)OC; COc1cc(cc([CH]2N([CH](C)C3=CC=CC( =O)N23)C(=O)COc4ccc5ccc(OC)c(CC(O)=O)c5n 4)c1C)[N+]([O-])=O; COc1cc(cc([C@H]2N([C @@H](C)C3=CC=CC(=O)N23)C(=O)COc4ccc5ccc( OC)c(CC(O)=O)c5n4)c1C)[N+]([O-])=O; Cc1c (cc(cc1OC)[N+](=O)[O-])[C@H]2N([C@H](C3= CC=CC(=O)N23)C)C(=O)COc4ccc5ccc(c(c5n4)C C(=O)O)OC; O=C(O)Cc1c(OC)ccc2ccc(nc21)OC C(=O)N1C(C)C2=CC=CC(=O)N2C1c1cc(cc(OC)c1 C)[N+]([O-])=O |
(7-methoxy-2-{2-[(1S,3S,4S)-3-(3-methoxy-2-methyl-5-nitrophenyl)-1-methyl-5-oxo-1,5-dihydroimidazo[1,5-a]pyridin-2(3H)-yl]-2-oxoethoxy}quinolin-8-yl)acetic acid |
| 12838 |  A1AEI CHEMBL5279691 |
9 | C13 H10 F3 N7 | InChI=1S/C13H10F3N7/c1-7- 6-10(13(14,15)16)19-12(17 -7)18-9-5-3-2-4-8(9)11-20 -22-23-21-11/h2-6H,1H3,(H ,17,18,19)(H,20,21,22,23); XXKGCSWBGJTTJM-UHFFFAOYSA-N |
Cc1cc(nc(Nc2ccccc2c3[nH]nnn3)n1)C(F)(F)F ; Cc1cc(nc(n1)Nc2ccccc2c3[nH]nnn3)C(F)(F )F; FC(F)(F)c1cc(C)nc(n1)Nc1ccccc1c1nnn[ NH]1 |
4-methyl-N-[(2M)-2-(1H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)pyrimidin-2-amine |
| 12839 |  A1AEJ |
2 | C21 H22 N6 O4 | InChI=1S/C21H22N6O4/c1-14 -21(30)18(15(11-22-14)7-9 -19-24-26-27-25-19)12-23- 16(8-10-20(28)29)13-31-17 -5-3-2-4-6-17/h2-7,9,11-1 2,16,30H,8,10,13H2,1H3,(H ,28,29)(H,24,25,26,27)/b9 -7+,23-12+/t16-/m0/s1; QOYDXQUIAOTQIK-QFAAUBHJSA-N |
Cc1ncc(/C=C/c2[nH]nnn2)c(C=N[C@@H](CCC(O )=O)COc3ccccc3)c1O; Cc1c(c(c(cn1)/C=C/c2 [nH]nnn2)/C=N/[C@@H](CCC(=O)O)COc3ccccc3 )O; Cc1ncc(C=Cc2[nH]nnn2)c(C=N[CH](CCC(O )=O)COc3ccccc3)c1O; O=C(O)CCC(COc1ccccc1 )/N=C/c1c(cnc(C)c1O)/C=C/c1nnn[NH]1; Cc1 c(c(c(cn1)C=Cc2[nH]nnn2)C=NC(CCC(=O)O)CO c3ccccc3)O |
(4S)-4-[(E)-({3-hydroxy-2-methyl-5-[(E)-2-(1H-tetrazol-5-yl)ethenyl]pyridin-4-yl}methylidene)amino]-5-phenoxypentanoic acid |
| 12840 |  A1AEK |
10 | C13 H21 N4 O8 P2 S | InChI=1S/C13H20N4O8P2S/c1 -8-11(3-4-24-27(22,23)25- 26(19,20)21)28-12(7-18)17 (8)6-10-5-15-9(2)16-13(10 )14/h5,18H,3-4,6-7H2,1-2H 3,(H4-,14,15,16,19,20,21, 22,23)/p+1; DKVWQSZJFWOHFA-UHFFFAOYSA-O |
OCc1sc(CCOP(=O)(O)OP(=O)(O)O)c(C)[n+]1Cc 1cnc(C)nc1N; Cc1c(sc([n+]1Cc2cnc(nc2N)C) CO)CCOP(=O)(O)OP(=O)(O)O; Cc1ncc(C[n+]2c (C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2CO)c(N )n1 |
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(hydroxymethyl)-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium |
| 12841 |  A1AEL |
1 | C14 H14 F N O6 S | InChI=1S/C14H14FNO6S/c15- 23(21,22)11-5-9(4-10(6-11 )14(19)20)13(18)16-7-8-2- 1-3-12(8)17/h4-6,8H,1-3,7 H2,(H,16,18)(H,19,20)/t8- /m0/s1; OHQBNPMKJCBHLK-QMMMGPOBSA-N |
c1c(cc(cc1C(=O)O)S(=O)(=O)F)C(=O)NC[C@@H ]2CCCC2=O; c1c(cc(cc1C(=O)O)S(=O)(=O)F)C (=O)NCC2CCCC2=O; OC(=O)c1cc(cc(c1)[S](F) (=O)=O)C(=O)NC[CH]2CCCC2=O; O=C(NCC1CCCC 1=O)c1cc(cc(c1)S(F)(=O)=O)C(=O)O; OC(=O) c1cc(cc(c1)[S](F)(=O)=O)C(=O)NC[C@@H]2CC CC2=O |
3-(fluorosulfonyl)-5-({[(1S)-2-oxocyclopentyl]methyl}carbamoyl)benzoic acid |
| 12842 |  A1AEM CHEMBL101626 |
1 | C7 H5 F O4 S | InChI=1S/C7H5FO4S/c8-13(1 1,12)6-3-1-5(2-4-6)7(9)10 /h1-4H,(H,9,10); DJUJJHDCOUPERR-UHFFFAOYSA-N |
OC(=O)c1ccc(cc1)[S](F)(=O)=O; c1cc(ccc1C (=O)O)S(=O)(=O)F; O=S(F)(=O)c1ccc(cc1)C( =O)O |
4-[fluoro(dihydroxy)-lambda~4~-sulfanyl]benzoic acid |
| 12843 |  A1AEN CHEMBL4211715 |
2 | C25 H21 F3 N6 O3 S | InChI=1S/C25H21F3N6O3S/c2 6-16-5-6-34(12-16)38(36,3 7)33-20-4-3-19(27)21(22(2 0)28)23(35)18-11-32-25-17 (18)7-14(8-31-25)15-9-29- 24(30-10-15)13-1-2-13/h3- 4,7-11,13,16,33H,1-2,5-6, 12H2,(H,31,32)/t16-/m0/s1; YYACLQUDUDXAPA-INIZCTEOSA-N |
F[C@H]1CCN(C1)[S](=O)(=O)Nc2ccc(F)c(c2F) C(=O)c3c[nH]c4ncc(cc34)c5cnc(nc5)C6CC6; c1cc(c(c(c1NS(=O)(=O)N2CC[C@@H](C2)F)F)C (=O)c3c[nH]c4c3cc(cn4)c5cnc(nc5)C6CC6)F; F[CH]1CCN(C1)[S](=O)(=O)Nc2ccc(F)c(c2F) C(=O)c3c[nH]c4ncc(cc34)c5cnc(nc5)C6CC6; O=S(=O)(Nc1ccc(F)c(C(=O)c2c[NH]c3ncc(cc3 2)c2cnc(nc2)C2CC2)c1F)N1CCC(F)C1; c1cc(c (c(c1NS(=O)(=O)N2CCC(C2)F)F)C(=O)c3c[nH] c4c3cc(cn4)c5cnc(nc5)C6CC6)F |
(3S)-N-{3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl}-3-fluoropyrrolidine-1-sulfonamide |
| 12844 |  A1AEO |
2 | C21 H18 F N3 O5 | InChI=1S/C21H18FN3O5/c22- 16-6-5-11(8-17-13-3-1-2-4 -14(13)19(27)24-23-17)7-1 5(16)20(28)25-10-12(26)9- 18(25)21(29)30/h1-7,12,18 ,26H,8-10H2,(H,24,27)(H,2 9,30)/t12-,18-/m0/s1; JKGJSRKNKYMRHL-SGTLLEGYSA-N |
O[C@H]1C[C@H](N(C1)C(=O)c2cc(CC3=NNC(=O) c4ccccc34)ccc2F)C(O)=O; c1ccc2c(c1)C(=NN C2=O)Cc3ccc(c(c3)C(=O)N4CC(CC4C(=O)O)O)F ; O[CH]1C[CH](N(C1)C(=O)c2cc(CC3=NNC(=O) c4ccccc34)ccc2F)C(O)=O; O=C(O)C1CC(O)CN1 C(=O)c1cc(ccc1F)CC1=NNC(=O)c2ccccc21; c1 ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4C[ C@H](C[C@H]4C(=O)O)O)F |
(4S)-1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl}-4-hydroxy-L-proline |
| 12845 |  A1AEP |
9 | C19 H23 N7 O14 P2 | InChI=1S/C19H23N7O14P2/c2 0-15-10-16(22-5-21-15)26( 6-23-10)18-12(29)14-8(38- 18)4-36-41(31,32)39-13-7( 3-35-42(33,34)40-14)37-17 (11(13)28)25-2-1-9(27)24- 19(25)30/h1-2,5-8,11-14,1 7-18,28-29H,3-4H2,(H,31,3 2)(H,33,34)(H2,20,21,22)( H,24,27,30)/t7-,8-,11-,12 -,13-,14-,17-,18-/m1/s1; CYVLWDUVMGUTIY-KPKSGTNCSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O [CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O[CH] 4[CH]3O)N6C=CC(=O)NC6=O; c1nc(c2c(n1)n(c n2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O [C@@H]5[C@@H](COP(=O)(O4)O)O[C@H]([C@@H] 5O)N6C=CC(=O)NC6=O)O)O)N; Nc1ncnc2n(cnc1 2)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@ H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@H]4[ C@H]3O)N6C=CC(=O)NC6=O; c1nc(c2c(n1)n(cn 2)C3C(C4C(O3)COP(=O)(OC5C(COP(=O)(O4)O)O C(C5O)N6C=CC(=O)NC6=O)O)O)N; Nc1ncnc2c1n cn2C1OC2COP(=O)(O)OC3C(COP(=O)(O)OC2C1O) OC(C3O)N1C=CC(=O)NC1=O |
3'3'-cUMP-AMP; 1-[(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-9-(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxooctahydro-2H,5H,7H,12H-5lambda~5~,12lambda~5~-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2-yl]pyrimidine-2,4(1H,3H)-dione |
| 12846 |  A1AEQ |
8 | C16 H17 N O S | InChI=1S/C16H17NOS/c1-12( 10-11-18)15-8-9-16(19-15) 13-4-6-14(7-5-13)17(2)3/h 4-11H,1-3H3/b12-10+; LFXNQATVKSUQRE-ZRDIBKRKSA-N |
C/C(=C\C=O)c1ccc(s1)c1ccc(cc1)N(C)C; C/C (=C\C=O)/c1ccc(s1)c2ccc(cc2)N(C)C; CN(C) c1ccc(cc1)c2sc(cc2)C(C)=CC=O; CN(C)c1ccc (cc1)c2sc(cc2)\C(C)=C\C=O; CC(=CC=O)c1cc c(s1)c2ccc(cc2)N(C)C |
(2E)-3-{5-[4-(dimethylamino)phenyl]thiophen-2-yl}but-2-enal |
| 12847 |  A1AER CHEMBL1812545 |
5 | C11 H8 F N5 | InChI=1S/C11H8FN5/c12-8-2 -3-9-7(6-13-10(9)5-8)1-4- 11-14-16-17-15-11/h1-6,13 H,(H,14,15,16,17); JDBSZVDIUIRSDG-UHFFFAOYSA-N |
c1cc2c(cc1F)[nH]cc2C=Cc3[nH]nnn3; c1cc2c (cc1F)[nH]cc2/C=C/c3[nH]nnn3; Fc1ccc2c([ nH]cc2\C=C\c3[nH]nnn3)c1; Fc1ccc2c([nH]c c2C=Cc3[nH]nnn3)c1; Fc1cc2[NH]cc(/C=C/c3 nnn[NH]3)c2cc1 |
6-fluoro-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-1H-indole |
| 12848 |  A1AET |
4 | C17 H10 F N O7 S | InChI=1S/C17H10FNO7S/c18- 27(24,25)12-6-10(5-11(7-1 2)16(21)22)15(20)19-13-8- 9-3-1-2-4-14(9)26-17(13)2 3/h1-8H,(H,19,20)(H,21,22 ); ZLPZLUGTNNAOMA-UHFFFAOYSA-N |
OC(=O)c1cc(cc(c1)[S](F)(=O)=O)C(=O)NC2=C c3ccccc3OC2=O; c1ccc2c(c1)C=C(C(=O)O2)NC (=O)c3cc(cc(c3)S(=O)(=O)F)C(=O)O; O=C(O) c1cc(cc(c1)S(F)(=O)=O)C(=O)NC1=Cc2ccccc2 OC1=O |
3-(fluorosulfonyl)-5-[(2-oxo-2H-1-benzopyran-3-yl)carbamoyl]benzoic acid |
| 12849 |  A1AEU CHEMBL4636197 |
2 | C20 H25 F3 N2 O2 | InChI=1S/C20H25F3N2O2/c1- 24-17-3-2-15(20(21,22)23) 12-16(17)18(26)19(24)6-8- 25(9-7-19)13-14-4-10-27-1 1-5-14/h2-3,12,14H,4-11,1 3H2,1H3; CEQWEVQYPPXCIW-UHFFFAOYSA-N |
CN1c2ccc(cc2C(=O)C13CCN(CC3)CC4CCOCC4)C( F)(F)F; FC(F)(F)c1cc2C(=O)C3(CCN(CC3)CC3 CCOCC3)N(C)c2cc1 |
1-methyl-1'-[(oxan-4-yl)methyl]-5-(trifluoromethyl)spiro[indole-2,4'-piperidin]-3(1H)-one |
| 12850 |  A1AEV CHEMBL5561666 |
2 | C21 H26 F3 N3 O3 | InChI=1S/C21H26F3N3O3/c1- 25-19(29)27(17-4-2-16(3-5 -17)21(22,23)24)18(28)20( 25)8-10-26(11-9-20)14-15- 6-12-30-13-7-15/h2-5,15H, 6-14H2,1H3; PGRXOQYVDWCZAG-UHFFFAOYSA-N |
FC(F)(F)c1ccc(cc1)N1C(=O)C2(CCN(CC2)CC2C COCC2)N(C)C1=O; CN1C(=O)N(C(=O)C12CCN(CC 2)CC3CCOCC3)c4ccc(cc4)C(F)(F)F |
1-methyl-8-[(oxan-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione |
| 12851 |  A1AEW |
1 | C16 H15 Br N4 O4 S | InChI=1S/C16H15BrN4O4S/c1 -24-13-8-7-11(17)9-12(13) 21-10-16(18-20-21)19-26(2 2,23)15-6-4-3-5-14(15)25- 2/h3-10,19H,1-2H3; IRKPLEYYYNJDLW-UHFFFAOYSA-N |
COc1ccccc1S(=O)(=O)Nc2cn(nn2)c3cc(ccc3OC )Br; COc1ccc(Br)cc1n2cc(N[S](=O)(=O)c3cc ccc3OC)nn2; COc1ccccc1S(=O)(=O)Nc1cn(nn1 )c1cc(Br)ccc1OC |
N-[(1M)-1-(5-bromo-2-methoxyphenyl)-1H-1,2,3-triazol-4-yl]-2-methoxybenzene-1-sulfonamide |
| 12852 |  A1AEY |
8 | C18 H18 N6 | InChI=1S/C18H18N6/c1-2-4- 16-14(3-1)15(10-20-16)13- 5-6-17-18(9-13)24(22-21-1 7)12-23-8-7-19-11-23/h1-6 ,9-10,19-20H,7-8,11-12H2; SZWPVQXBHWXQID-UHFFFAOYSA-N |
C1CN(CN1)Cn2nnc3ccc(cc23)c4c[nH]c5ccccc4 5; c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)n(nn4) CN5CCNC5; c1cc(cc2c1nnn2CN1CCNC1)c1c[NH] c2ccccc21 |
(6M)-1-[(imidazolidin-1-yl)methyl]-6-(1H-indol-3-yl)-1H-benzotriazole |
| 12853 |  A1AEZ CHEMBL5612076 |
0 | C61 H84 F N7 O16 | InChI=1S/C61H84FN7O16/c1- 13-47-61(8)54(84-59(77)85 -61)35(4)49(67-79-24-16-1 7-38-26-39(31-65-30-38)55 (73)63-9)33(2)29-60(7,78- 12)53(83-58-51(72)46(68(1 0)11)25-34(3)80-58)36(5)5 2(37(6)57(76)81-47)82-48( 70)20-23-64-21-14-15-22-6 6-44-28-45-41(27-43(44)62 )50(71)42(56(74)75)32-69( 45)40-18-19-40/h26-28,30- 37,40,46-47,51-54,58,64,6 6,72H,13-15,18-25,29H2,1- 12H3,(H,63,73)(H,74,75)/b 67-49+/t33-,34-,35+,36+,3 7-,46+,47-,51-,52+,53-,54 -,58+,60-,61-/m1/s1; QSECVVVQBOHDAY-AALAPHBKSA-N |
CCC1C2(C(C(C(=NOCC#Cc3cc(cnc3)C(=O)NC)C( CC(C(C(C(C(C(=O)O1)C)OC(=O)CCNCCCCNc4cc5 c(cc4F)C(=O)C(=CN5C6CC6)C(=O)O)C)OC7C(C( CC(O7)C)N(C)C)O)(C)OC)C)C)OC(=O)O2)C; CC [C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CCNCCCC Nc2cc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4)[C@ H](C)[C@@H](O[C@@H]5O[C@H](C)C[C@@H]([C@ H]5O)N(C)C)[C@@](C)(C[C@@H](C)\C(=N/OCC# Cc6cncc(c6)C(=O)NC)[C@H](C)[C@H]7OC(=O)O [C@]17C)OC; O=C(O)C1=CN(C2CC2)c2cc(NCCCC NCCC(=O)OC3C(C)C(=O)OC(CC)C4(C)OC(=O)OC4 C(C)\C(=N\OCC#Cc4cc(cnc4)C(=O)NC)C(C)CC( C)(OC)C(OC4OC(C)CC(N(C)C)C4O)C3C)c(F)cc2 C1=O; CC[CH]1OC(=O)[CH](C)[CH](OC(=O)CCN CCCCNc2cc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4 )[CH](C)[CH](O[CH]5O[CH](C)C[CH]([CH]5O) N(C)C)[C](C)(C[CH](C)C(=NOCC#Cc6cncc(c6) C(=O)NC)[CH](C)[CH]7OC(=O)O[C]17C)OC; CC [C@@H]1[C@@]2([C@@H]([C@H](/C(=N/OCC#Cc3 cc(cnc3)C(=O)NC)/[C@@H](C[C@@]([C@@H]([C @H]([C@@H]([C@H](C(=O)O1)C)OC(=O)CCNCCCC Nc4cc5c(cc4F)C(=O)C(=CN5C6CC6)C(=O)O)C)O [C@H]7[C@@H]([C@H](C[C@H](O7)C)N(C)C)O)( C)OC)C)C)OC(=O)O2)C |
1-cyclopropyl-7-[(4-{[3-({(3aR,4R,7R,8S,9S,10R,11R,13R,14E,15S,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-14-[({3-[5-(methylcarbamoyl)pyridin-3-yl]prop-2-yn-1-yl}oxy)imino]-2,6-dioxododecahydro-2H,4H-[1,3]dioxolo[4,5-c]oxacyclotetradecin-8-yl}oxy)-3-oxopropyl]amino}butyl)amino]-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name); macrolone MCX-66 |
| 12854 |  A1AF4 CHEMBL5095226 DB18115 |
1 | C28 H30 F N5 O5 | InChI=1S/C28H30FN5O5/c29- 21-12-17(14-32-15-19(16-3 2)33-8-10-39-11-9-33)4-5- 18(21)13-30-22-3-1-2-20-2 5(22)28(38)34(27(20)37)23 -6-7-24(35)31-26(23)36/h1 -5,12,19,23,30H,6-11,13-1 6H2,(H,31,35,36)/t23-/m0/ s1; NZYDBVQXOGPDDU-QHCPKHFHSA-N |
c1cc2c(c(c1)NCc3ccc(cc3F)CN4CC(C4)N5CCOC C5)C(=O)N(C2=O)C6CCC(=O)NC6=O; c1cc2c(c( c1)NCc3ccc(cc3F)CN4CC(C4)N5CCOCC5)C(=O)N (C2=O)[C@H]6CCC(=O)NC6=O; Fc1cc(CN2CC(C2 )N3CCOCC3)ccc1CNc4cccc5C(=O)N([C@H]6CCC( =O)NC6=O)C(=O)c45; O=C1NC(=O)CCC1N1C(=O) c2cccc(NCc3ccc(cc3F)CN3CC(C3)N3CCOCC3)c2 C1=O; Fc1cc(CN2CC(C2)N3CCOCC3)ccc1CNc4cc cc5C(=O)N([CH]6CCC(=O)NC6=O)C(=O)c45 |
Golcadomide |
| 12855 |  A1AF5 CHEMBL4860700 |
8 | C20 H22 N6 | InChI=1S/C20H22N6/c1-2-4- 18-16(3-1)17(14-22-18)15- 5-6-19-20(13-15)26(24-23- 19)12-11-25-9-7-21-8-10-2 5/h1-6,13-14,21-22H,7-12H 2; RBVHLCAWUKSDHN-UHFFFAOYSA-N |
c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)n(nn4)CCN 5CCNCC5; C1CN(CCN1)CCn2nnc3ccc(cc23)c4c[ nH]c5ccccc45; c1cc(cc2c1nnn2CCN1CCNCC1)c 1c[NH]c2ccccc21 |
(6M)-6-(1H-indol-3-yl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-benzotriazole |
| 12856 |  A1AF6 |
3 | C24 H31 N5 O2 | InChI=1S/C24H31N5O2/c30-2 1-12-11-18-8-4-10-20(22(1 8)25-21)29-24(31)26-23(27 -29)19-9-5-14-28(16-19)15 -13-17-6-2-1-3-7-17/h4,8, 10-12,17,19H,1-3,5-7,9,13 -16H2,(H,25,30)(H,26,27,3 1)/t19-/m0/s1; PKPAUALIHFTDDG-IBGZPJMESA-N |
c1cc2c(c(c1)N3C(=O)NC(=N3)C4CCCN(C4)CCC5 CCCCC5)NC(=O)C=C2; c1cc2c(c(c1)N3C(=O)NC (=N3)[C@H]4CCCN(C4)CCC5CCCCC5)NC(=O)C=C2 ; O=C1Nc2c(cccc2N3N=C(NC3=O)[CH]4CCCN(CC C5CCCCC5)C4)C=C1; O=C1Nc2c(cccc2C=C1)N1N =C(NC1=O)C1CCCN(CCC2CCCCC2)C1; O=C1Nc2c( cccc2N3N=C(NC3=O)[C@H]4CCCN(CCC5CCCCC5)C 4)C=C1 |
(8M)-8-{3-[(3S)-1-(2-cyclohexylethyl)piperidin-3-yl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}quinolin-2(1H)-one |
| 12857 |  A1AF7 |
6 | C40 H77 O10 P | InChI=1S/C40H77O10P/c1-3- 5-7-9-11-13-15-17-18-20-2 2-24-26-28-30-32-40(44)50 -38(36-49-51(45,46)48-34- 37(42)33-41)35-47-39(43)3 1-29-27-25-23-21-19-16-14 -12-10-8-6-4-2/h17-18,37- 38,41-42H,3-16,19-36H2,1- 2H3,(H,45,46)/b18-17-/t37 -,38-/m1/s1; PAZGBAOHGQRCBP-LLSCNKDYSA-N |
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC [C@@H](CO)O)OC(=O)CCCCCCC/C=C\CCCCCCCC; CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O C[CH](O)CO)OC(=O)CCCCCCCC=CCCCCCCCC; CCC CCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[ C@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC; CC CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O )OC(=O)CCCCCCCC=CCCCCCCCC; O=C(OC(COP(O) (=O)OCC(O)CO)COC(=O)CCCCCCCCCCCCCCC)CCCC CCC/C=C\CCCCCCCC |
(19R,22S,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9Z)-octadec-9-enoate |
| 12858 |  A1AF8 |
2 | C19 H32 N2 O5 | InChI=1S/C19H32N2O5/c22-1 6(14-8-4-3-5-9-14)12-13-2 1-15(18(25)20-19(21)26)10 -6-1-2-7-11-17(23)24/h14- 16,22H,1-13H2,(H,23,24)(H ,20,25,26)/t15-,16+/m0/s1; ZIDQIOZJEJFMOH-JKSUJKDBSA-N |
O[CH](CCN1[CH](CCCCCCC(O)=O)C(=O)NC1=O)C 2CCCCC2; C1CCC(CC1)[C@@H](CCN2[C@H](C(=O )NC2=O)CCCCCCC(=O)O)O; O[C@H](CCN1[C@@H] (CCCCCCC(O)=O)C(=O)NC1=O)C2CCCCC2; OC(CC N1C(=O)NC(=O)C1CCCCCCC(=O)O)C1CCCCC1; C1 CCC(CC1)C(CCN2C(C(=O)NC2=O)CCCCCCC(=O)O) O |
7-{(4S)-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2,5-dioxoimidazolidin-4-yl}heptanoic acid |
| 12859 |  A1AFA |
1 | C16 H13 Cl2 N O3 | InChI=1S/C16H13Cl2NO3/c17 -11-6-7-12(13(18)9-11)15( 20)19-14(16(21)22)8-10-4- 2-1-3-5-10/h1-7,9,14H,8H2 ,(H,19,20)(H,21,22)/t14-/ m0/s1; KDUPLHIWRBQFEC-AWEZNQCLSA-N |
OC(=O)[CH](Cc1ccccc1)NC(=O)c2ccc(Cl)cc2C l; c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)c2ccc( cc2Cl)Cl; c1ccc(cc1)CC(C(=O)O)NC(=O)c2cc c(cc2Cl)Cl; OC(=O)[C@H](Cc1ccccc1)NC(=O) c2ccc(Cl)cc2Cl; O=C(NC(Cc1ccccc1)C(=O)O) c1ccc(Cl)cc1Cl |
N-(2,4-dichlorobenzoyl)-L-phenylalanine |
| 12860 |  A1AFC |
1 | C6 H9 N S | InChI=1S/C6H9NS/c1-4-5(2) 8-6(3)7-4/h1-3H3; BAMPVSWRQZNDQC-UHFFFAOYSA-N |
Cc1sc(C)c(C)n1; Cc1c(sc(n1)C)C; Cc1sc(C) nc1C |
2,4,5-trimethyl-1,3-thiazole |
| 12861 |  A1AFD |
2 | C23 H21 Br Cl N3 O | InChI=1S/C23H21BrClN3O/c2 4-20-14-19(15-26-16-20)23 (29)28-12-10-27(11-13-28) 22(17-4-2-1-3-5-17)18-6-8 -21(25)9-7-18/h1-9,14-16, 22H,10-13H2/t22-/m0/s1; HUHIPWIDNVSBFL-QFIPXVFZSA-N |
c1ccc(cc1)[C@@H](c2ccc(cc2)Cl)N3CCN(CC3) C(=O)c4cc(cnc4)Br; Brc1cc(cnc1)C(=O)N1CC N(CC1)C(c1ccc(Cl)cc1)c1ccccc1; Clc1ccc(c c1)[CH](N2CCN(CC2)C(=O)c3cncc(Br)c3)c4cc ccc4; c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3 )C(=O)c4cc(cnc4)Br; Clc1ccc(cc1)[C@@H](N 2CCN(CC2)C(=O)c3cncc(Br)c3)c4ccccc4 |
(5-bromopyridin-3-yl){4-[(S)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}methanone |
| 12862 |  A1AFE |
2 | C27 H23 N3 O3 S | InChI=1S/C27H23N3O3S/c31- 27(23-16-28-15-19-9-12-29 -26(19)23)30-13-10-18(11- 14-30)25-21-6-2-1-5-20(21 )17-34(32,33)24-8-4-3-7-2 2(24)25/h1-9,12,15-16,29H ,10-11,13-14,17H2; SQWIJPFDIKPQCT-UHFFFAOYSA-N |
c1ccc2c(c1)CS(=O)(=O)c3ccccc3C2=C4CCN(CC 4)C(=O)c5cncc6c5[nH]cc6; O=C(N1CCC(CC1)= C2c3ccccc3C[S](=O)(=O)c4ccccc24)c5cncc6c c[nH]c56; O=C(c1cncc2cc[NH]c21)N1CC/C(CC 1)=C1/c2ccccc2S(=O)(=O)Cc2ccccc12 |
11-[1-(1H-pyrrolo[3,2-c]pyridine-7-carbonyl)piperidin-4-ylidene]-6,11-dihydro-5H-5lambda~6~-dibenzo[b,e]thiepine-5,5-dione; NZ-804 |
| 12863 |  A1AFF |
2 | C13 H18 N2 O2 S2 | InChI=1S/C13H18N2O2S2/c16 -19(17,13-7-4-10-18-13)15 -9-8-12(14-15)11-5-2-1-3- 6-11/h1-3,5-6,12-14H,4,7- 10H2/t12-,13+/m0/s1; QQHBJUBVNXKFQI-QWHCGFSZSA-N |
c1ccc(cc1)[C@@H]2CCN(N2)S(=O)(=O)[C@@H]3 CCCS3; c1ccc(cc1)C2CCN(N2)S(=O)(=O)C3CCC S3; O=[S](=O)([CH]1CCCS1)N2CC[CH](N2)c3c cccc3; O=[S](=O)([C@@H]1CCCS1)N2CC[C@H]( N2)c3ccccc3; O=S(=O)(N1CCC(N1)c1ccccc1)C 1CCCS1 |
(3S)-3-phenyl-1-[(2R)-thiolane-2-sulfonyl]pyrazolidine |
| 12864 |  A1AFG |
1 | C38 H38 N6 O3 S | InChI=1S/C38H38N6O3S/c1-2 2-29(19-39-44(22)21-38-16 -23-13-24(17-38)15-25(14- 23)18-38)27-9-10-33(41-34 (27)36(46)47)43-12-11-26- 5-4-6-28(30(26)20-43)35(4 5)42-37-40-31-7-2-3-8-32( 31)48-37/h2-10,19,23-25H, 11-18,20-21H2,1H3,(H,46,4 7)(H,40,42,45)/t23-,24-,2 5-,38+; QCQQONWEDCOTBV-XBSKGOHMSA-N |
Cc1n(CC23CC4CC(CC(C4)C2)C3)ncc1c1ccc(nc1 C(=O)O)N1CCc2cccc(c2C1)C(=O)Nc1nc2ccccc2 s1; Cc1c(cnn1CC23CC4CC(C2)CC(C4)C3)c5ccc (nc5C(=O)O)N6CCc7cccc(c7C6)C(=O)Nc8nc9cc ccc9s8; Cc1n(CC23CC4CC(CC(C4)C2)C3)ncc1c 5ccc(nc5C(O)=O)N6CCc7cccc(C(=O)Nc8sc9ccc cc9n8)c7C6 |
(3M)-3-(1-{[(1r,3R,5S,7r)-adamantan-1-yl]methyl}-5-methyl-1H-pyrazol-4-yl)-6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydroisoquinolin-2(1H)-yl}pyridine-2-carboxylic acid |
| 12865 |  A1AFH CHEMBL4073250 |
4 | C17 H19 N3 O4 | InChI=1S/C17H19N3O4/c1-2- 23-14-8-12-10(7-13(14)16( 18)22)5-6-19-17(12)24-9-1 1-3-4-15(21)20-11/h5-8,11 H,2-4,9H2,1H3,(H2,18,22)( H,20,21)/t11-/m0/s1; WMLLUHFTFWNDCD-NSHDSACASA-N |
NC(=O)c1cc2ccnc(OCC3CCC(=O)N3)c2cc1OCC; CCOc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N )=O; CCOc1cc2c(ccnc2OCC3CCC(=O)N3)cc1C(= O)N; CCOc1cc2c(ccnc2OC[C@@H]3CCC(=O)N3)c c1C(=O)N; CCOc1cc2c(OC[CH]3CCC(=O)N3)ncc c2cc1C(N)=O |
7-ethoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide |
| 12866 |  A1AFO CHEMBL4100091 |
4 | C16 H17 N3 O4 | InChI=1S/C16H17N3O4/c1-22 -13-7-11-9(6-12(13)15(17) 21)4-5-18-16(11)23-8-10-2 -3-14(20)19-10/h4-7,10H,2 -3,8H2,1H3,(H2,17,21)(H,1 9,20)/t10-/m0/s1; DKOZNISSKWTTSU-JTQLQIEISA-N |
COc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N) =O; NC(=O)c1cc2ccnc(OCC3CCC(=O)N3)c2cc1O C; COc1cc2c(OC[CH]3CCC(=O)N3)nccc2cc1C(N )=O; COc1cc2c(ccnc2OCC3CCC(=O)N3)cc1C(=O )N; COc1cc2c(ccnc2OC[C@@H]3CCC(=O)N3)cc1 C(=O)N |
7-methoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide |
| 12867 |  A1AFR CHEMBL3701282 |
2 | C22 H24 N6 O3 | InChI=1S/C22H24N6O3/c1-4- 19(29)27-8-7-15(12-27)28- 22-20(21(23)24-13-25-22)1 8(26-28)6-5-14-9-16(30-2) 11-17(10-14)31-3/h9-11,13 ,15H,4,7-8,12H2,1-3H3,(H2 ,23,24,25)/t15-/m0/s1; DZLNAZQOANZLHT-HNNXBMFYSA-N |
CCC(=O)N1CCC(C1)n2c3c(c(n2)C#Cc4cc(cc(c4 )OC)OC)c(ncn3)N; CCC(=O)N1CC[CH](C1)n2nc (C#Cc3cc(OC)cc(OC)c3)c4c(N)ncnc24; CCC(= O)N1CC[C@@H](C1)n2c3c(c(n2)C#Cc4cc(cc(c4 )OC)OC)c(ncn3)N; CCC(=O)N1CC[C@@H](C1)n2 nc(C#Cc3cc(OC)cc(OC)c3)c4c(N)ncnc24; CCC (=O)N1CCC(C1)n1nc(C#Cc2cc(OC)cc(OC)c2)c2 c(N)ncnc21 |
1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]propan-1-one |
| 12868 |  A1AFT |
4 | C20 H14 Br F2 N3 O2 S | InChI=1S/C20H14BrF2N3O2S/ c1-3-14-16(11-4-5-13(22)1 2(21)6-11)17-18(29-14)24- 10-25(19(17)28)7-15(27)26 -8-20(2,23)9-26/h1,4-6,10 H,7-9H2,2H3; YKNBSYYYBWQJQW-UHFFFAOYSA-N |
CC1(CN(C1)C(=O)CN2C=Nc3c(c(c(s3)C#C)c4cc c(c(c4)Br)F)C2=O)F; CC1(F)CN(C1)C(=O)CN1 C=Nc2sc(C#C)c(c2C1=O)c1ccc(F)c(Br)c1; CC 1(F)CN(C1)C(=O)CN2C=Nc3sc(C#C)c(c4ccc(F) c(Br)c4)c3C2=O |
(5M)-5-(3-bromo-4-fluorophenyl)-6-ethynyl-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4(3H)-one |
| 12869 |  A1AFU CHEMBL274384 |
2 | C20 H24 Br N3 O | InChI=1S/C20H24BrN3O/c1-4 -24(5-2)20(25)12-9-14-13- 7-6-8-16-18(13)15(19(21)2 2-16)10-17(14)23(3)11-12/ h6-9,12,17,22H,4-5,10-11H 2,1-3H3/t12-,17-/m1/s1; VKRAXSZEDRWLAG-SJKOYZFVSA-N |
CCN(CC)C(=O)C1CN(C2Cc3c4c(cccc4[nH]c3Br) C2=C1)C; CCN(CC)C(=O)[C@H]1CN(C)[C@@H]2C c3c(Br)[nH]c4cccc(C2=C1)c34; CCN(CC)C(=O )[C@H]1CN([C@@H]2Cc3c4c(cccc4[nH]c3Br)C2 =C1)C; CCN(CC)C(=O)[CH]1CN(C)[CH]2Cc3c(B r)[nH]c4cccc(C2=C1)c34; CCN(CC)C(=O)C1C= C2C(Cc3c(Br)[NH]c4cccc2c34)N(C)C1 |
2-bromo-N,N-diethyl-6-methyl-9,10-didehydroergoline-8beta-carboxamide |
| 12870 |  A1AFV CHEMBL12420 DB01488 |
2 | C12 H16 N2 | InChI=1S/C12H16N2/c1-14(2 )8-7-10-9-13-12-6-4-3-5-1 1(10)12/h3-6,9,13H,7-8H2, 1-2H3; DMULVCHRPCFFGV-UHFFFAOYSA-N |
CN(C)CCc1c[NH]c2ccccc21; CN(C)CCc1c[nH]c 2c1cccc2; CN(C)CCc1c[nH]c2ccccc12 |
2-(1H-indol-3-yl)-N,N-dimethylethan-1-amine |
| 12871 |  A1AFW CHEMBL26687 DB19083 |
2 | C11 H17 N O3 | InChI=1S/C11H17NO3/c1-13- 9-6-8(4-5-12)7-10(14-2)11 (9)15-3/h6-7H,4-5,12H2,1- 3H3; RHCSKNNOAZULRK-UHFFFAOYSA-N |
COc1c(cc(cc1OC)CCN)OC; COc1cc(cc(c1OC)OC )CCN; COc1cc(CCN)cc(OC)c1OC |
Mescaline; 2-(3,4,5-trimethoxyphenyl)ethan-1-amine |
| 12872 |  A1AFX |
2 | C22 H28 N2 O3 | InChI=1S/C22H28N2O3/c1-6- 13-27-20-10-8-7-9-18(20)1 6-23-12-11-17-14-22(26-5) 19(24(2)3)15-21(17)25-4/h 1,7-10,14-15,23H,11-13,16 H2,2-5H3; NDHJMNFRHQYXKX-UHFFFAOYSA-N |
CN(C)c1cc(c(cc1OC)CCNCc2ccccc2OCC#C)OC; COc1cc(N(C)C)c(OC)cc1CCNCc2ccccc2OCC#C; COc1cc(CCNCc2ccccc2OCC#C)c(cc1N(C)C)OC |
2,5-dimethoxy-N,N-dimethyl-4-{2-[({2-[(prop-2-yn-1-yl)oxy]phenyl}methyl)amino]ethyl}aniline |
| 12873 |  A1AFY |
2 | C6 H10 O4 | InChI=1S/C6H10O4/c1-6(10, 2-3-7)4-5(8)9/h3,10H,2,4H 2,1H3,(H,8,9)/t6-/m1/s1; CWCYSIIDJAVQSK-ZCFIWIBFSA-N |
C[C](O)(CC=O)CC(O)=O; CC(O)(CC=O)CC(O)=O ; CC(CC=O)(CC(=O)O)O; C[C@@](CC=O)(CC(=O )O)O; C[C@@](O)(CC=O)CC(O)=O |
(R)-mevaldehyde; (3R)-3-hydroxy-3-methyl-5-oxopentanoic acid |
| 12874 |  A1AG0 |
18 | C22 H19 Cl N4 O2 | InChI=1S/C22H19ClN4O2/c1- 13(14-6-15(9-24-8-14)22-2 6-11-21(23)27-22)29-17-2- 3-20-19(7-17)18-4-5-28-12 -16(18)10-25-20/h2-3,6-11 ,13H,4-5,12H2,1H3,(H,26,2 7)/t13-/m1/s1; ZZTIEDAGFODKQY-CYBMUJFWSA-N |
CC(c1cc(cnc1)c2[nH]cc(n2)Cl)Oc3ccc4c(c3) c5c(cn4)COCC5; C[C@@H](Oc1ccc2ncc3COCCc3 c2c1)c4cncc(c4)c5[nH]cc(Cl)n5; Clc1nc([N H]c1)c1cc(cnc1)C(C)Oc1cc2c3CCOCc3cnc2cc1 ; C[C@H](c1cc(cnc1)c2[nH]cc(n2)Cl)Oc3ccc 4c(c3)c5c(cn4)COCC5; C[CH](Oc1ccc2ncc3CO CCc3c2c1)c4cncc(c4)c5[nH]cc(Cl)n5 |
9-{(1R)-1-[(5P)-5-(4-chloro-1H-imidazol-2-yl)pyridin-3-yl]ethoxy}-1,4-dihydro-2H-pyrano[3,4-c]quinoline |
| 12875 |  A1AG1 |
13 | C29 H38 Cl2 N4 O2 | InChI=1S/C29H38Cl2N4O2/c1 -19(2)14-26(28(36)33-17-2 1-9-11-24(30)25(31)15-21) 34-13-12-23(10-8-20-6-4-3 -5-7-20)35-18-22(32)16-27 (35)29(34)37/h3-7,9,11,15 ,19,22-23,26-27H,8,10,12- 14,16-18,32H2,1-2H3,(H,33 ,36)/t22-,23-,26-,27+/m1/ s1; OUNCNWBQPZONLJ-CIMSBJEKSA-N |
CC(C)C[C@H](C(=O)NCc1ccc(c(c1)Cl)Cl)N2CC [C@H](N3C[C@@H](C[C@H]3C2=O)N)CCc4ccccc4 ; Clc1ccc(cc1Cl)CNC(=O)C(CC(C)C)N1CCC(CC c2ccccc2)N2CC(N)CC2C1=O; CC(C)C[CH](N1CC [CH](CCc2ccccc2)N3C[CH](N)C[CH]3C1=O)C(= O)NCc4ccc(Cl)c(Cl)c4; CC(C)CC(C(=O)NCc1c cc(c(c1)Cl)Cl)N2CCC(N3CC(CC3C2=O)N)CCc4c cccc4; CC(C)C[C@@H](N1CC[C@@H](CCc2ccccc 2)N3C[C@H](N)C[C@H]3C1=O)C(=O)NCc4ccc(Cl )c(Cl)c4 |
(2R)-2-[(5R,6S,8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide |
| 12876 |  A1AG2 |
1 | C26 H24 F I N6 O4 S | InChI=1S/C26H24FIN6O4S/c2 7-17-4-3-15(23(36)16(17)1 1-35)10-33-5-1-2-14(8-33) 9-34-25-22(24(29)30-12-31 -25)32-26(34)39-21-7-20-1 9(6-18(21)28)37-13-38-20/ h3-4,6-7,11-12,14,36H,1-2 ,5,8-10,13H2,(H2,29,30,31 )/t14-/m0/s1; KTMOYNRHBABLKL-AWEZNQCLSA-N |
c1cc(c(c(c1CN2CCCC(C2)Cn3c4c(c(ncn4)N)nc 3Sc5cc6c(cc5I)OCO6)O)C=O)F; Fc1ccc(CN2CC CC(C2)Cn2c3ncnc(N)c3nc2Sc2cc3OCOc3cc2I)c (O)c1C=O; c1cc(c(c(c1CN2CCC[C@@H](C2)Cn3 c4c(c(ncn4)N)nc3Sc5cc6c(cc5I)OCO6)O)C=O) F; Nc1ncnc2n(C[CH]3CCCN(C3)Cc4ccc(F)c(C= O)c4O)c(Sc5cc6OCOc6cc5I)nc12; Nc1ncnc2n( C[C@@H]3CCCN(C3)Cc4ccc(F)c(C=O)c4O)c(Sc5 cc6OCOc6cc5I)nc12 |
3-{[(3R)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}-6-fluoro-2-hydroxybenzaldehyde |
| 12877 |  A1AG4 |
2 | C13 H8 Cl2 F N O4 S | InChI=1S/C13H8Cl2FNO4S/c1 4-10-4-2-8(6-11(10)15)22( 20,21)17-7-1-3-9(13(18)19 )12(16)5-7/h1-6,17H,(H,18 ,19); MZRQIERHJHPZRP-UHFFFAOYSA-N |
c1cc(c(cc1NS(=O)(=O)c2ccc(c(c2)Cl)Cl)F)C (=O)O; OC(=O)c1ccc(N[S](=O)(=O)c2ccc(Cl) c(Cl)c2)cc1F; Clc1ccc(cc1Cl)S(=O)(=O)Nc1 ccc(C(=O)O)c(F)c1 |
4-(3,4-dichlorobenzene-1-sulfonamido)-2-fluorobenzoic acid |
| 12878 |  A1AG5 |
2 | C16 H10 Cl2 N2 O4 S | InChI=1S/C16H10Cl2N2O4S/c 17-12-5-3-9(8-13(12)18)25 (23,24)20-14-6-4-11(16(21 )22)10-2-1-7-19-15(10)14/ h1-8,20H,(H,21,22); FOXJHCVTBQEFGO-UHFFFAOYSA-N |
OC(=O)c1ccc(N[S](=O)(=O)c2ccc(Cl)c(Cl)c2 )c3ncccc13; Clc1ccc(cc1Cl)S(=O)(=O)Nc1cc c(c2cccnc12)C(=O)O; c1cc2c(ccc(c2nc1)NS( =O)(=O)c3ccc(c(c3)Cl)Cl)C(=O)O |
8-(3,4-dichlorobenzene-1-sulfonamido)quinoline-5-carboxylic acid |
| 12879 |  A1AG6 |
1 | C20 H20 Cl N3 O5 S | InChI=1S/C20H20ClN3O5S/c1 -24-10-15-14(20(25)26)6-7 -17(19(15)22-24)23-30(27, 28)13-5-8-18(16(21)9-13)2 9-11-12-3-2-4-12/h5-10,12 ,23H,2-4,11H2,1H3,(H,25,2 6); YQZJJRYTQVNURJ-UHFFFAOYSA-N |
Cn1cc2c(ccc(N[S](=O)(=O)c3ccc(OCC4CCC4)c (Cl)c3)c2n1)C(O)=O; Cn1cc2c(ccc(c2n1)NS( =O)(=O)c3ccc(c(c3)Cl)OCC4CCC4)C(=O)O; Cl c1cc(ccc1OCC1CCC1)S(=O)(=O)Nc1ccc(c2cn(C )nc21)C(=O)O |
7-[3-chloro-4-(cyclobutylmethoxy)benzene-1-sulfonamido]-2-methyl-2H-indazole-4-carboxylic acid |
| 12880 |  A1AG7 |
4 | C33 H32 Cl N5 O3 | InChI=1S/C33H32ClN5O3/c1- 35-32(40)30(23-15-9-4-10- 16-23)39-28-17-24(33(41)4 2)26(34)18-27(28)36-31(39 )25-20-38(19-21-11-5-2-6- 12-21)37-29(25)22-13-7-3- 8-14-22/h2-3,5-8,11-14,17 -18,20,23,30H,4,9-10,15-1 6,19H2,1H3,(H,35,40)(H,41 ,42)/t30-/m1/s1; FZXOIQUTLQABCO-SSEXGKCCSA-N |
CNC(=O)[C@@H](C1CCCCC1)n2c3cc(C(O)=O)c(C l)cc3nc2c4cn(Cc5ccccc5)nc4c6ccccc6; CNC( =O)[C@@H](C1CCCCC1)n2c3cc(c(cc3nc2c4cn(n c4c5ccccc5)Cc6ccccc6)Cl)C(=O)O; CNC(=O)C (C1CCCCC1)n1c2cc(C(=O)O)c(Cl)cc2nc1c1cn( Cc2ccccc2)nc1c1ccccc1; CNC(=O)[CH](C1CCC CC1)n2c3cc(C(O)=O)c(Cl)cc3nc2c4cn(Cc5ccc cc5)nc4c6ccccc6; CNC(=O)C(C1CCCCC1)n2c3c c(c(cc3nc2c4cn(nc4c5ccccc5)Cc6ccccc6)Cl) C(=O)O |
(2P)-2-(1-benzyl-3-phenyl-1H-pyrazol-4-yl)-5-chloro-1-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-1H-1,3-benzimidazole-6-carboxylic acid |
| 12881 |  A1AG8 CHEMBL555196 |
1 | C34 H38 O13 | InChI=1S/C34H38O13/c1-40- 20-12-10-19(11-13-20)34-2 7(18-8-6-5-7-9-18)26(30(3 8)42-3)29(37)33(34,39)28- 23(41-2)14-21(15-24(28)47 -34)45-32-31(43-4)44-17-2 5(46-32)22(36)16-35/h5-15 ,22,25-27,29,31-32,35-37, 39H,16-17H2,1-4H3/t22-,25 -,26-,27-,29-,31-,32-,33+ ,34+/m1/s1; GVKXFVCXBFGBCD-QKDMMWSPSA-N |
CO[C@@H]1OC[C@@H](O[C@H]1Oc2cc(OC)c3c(O[ C@]4([C@@H]([C@H]([C@@H](O)[C@@]34O)C(=O )OC)c5ccccc5)c6ccc(OC)cc6)c2)[C@H](O)CO; COC1OCC(OC1Oc1cc(OC)c2c(OC3(c4ccc(OC)cc 4)C(c4ccccc4)C(C(=O)OC)C(O)C23O)c1)C(O)C O; COc1ccc(cc1)[C@]23[C@@H]([C@H]([C@H]( [C@]2(c4c(cc(cc4OC)O[C@H]5[C@@H](OC[C@@H ](O5)[C@@H](CO)O)OC)O3)O)O)C(=O)OC)c6ccc cc6; COc1ccc(cc1)C23C(C(C(C2(c4c(cc(cc4O C)OC5C(OCC(O5)C(CO)O)OC)O3)O)O)C(=O)OC)c 6ccccc6; CO[CH]1OC[CH](O[CH]1Oc2cc(OC)c3 c(O[C]4([CH]([CH]([CH](O)[C]34O)C(=O)OC) c5ccccc5)c6ccc(OC)cc6)c2)[CH](O)CO |
silvestrol; methyl (1R,2R,3S,3aR,8bS)-6-({(2S,3R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl}oxy)-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxylate |
| 12882 |  A1AGA |
2 | C26 H37 F N4 O9 S | InChI=1S/C26H37FN4O9S/c1- 15(2)10-20(24(34)29-21(25 (35)41(37,38)39)12-17-8-9 -28-23(17)33)30-26(36)40- 14-19-6-7-22(32)31(19)13- 16-4-3-5-18(27)11-16/h3-5 ,11,15,17,19-21,25,35H,6- 10,12-14H2,1-2H3,(H,28,33 )(H,29,34)(H,30,36)(H,37, 38,39)/t17-,19-,20-,21-,2 5-/m0/s1; WUKOFKVFVKFOQQ-BEGIFEFTSA-N |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1= O)[C@@H](O)S(=O)(=O)O)NC(=O)OC[C@@H]2CCC (=O)N2Cc3cccc(c3)F; CC(C)C[CH](NC(=O)OC[ CH]1CCC(=O)N1Cc2cccc(F)c2)C(=O)N[CH](C[C H]3CCNC3=O)[CH](O)[S](O)(=O)=O; CC(C)C[C @H](NC(=O)OC[C@@H]1CCC(=O)N1Cc2cccc(F)c2 )C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[ S](O)(=O)=O; O=C1NCCC1CC(NC(=O)C(CC(C)C) NC(=O)OCC1CCC(=O)N1Cc1cc(F)ccc1)C(O)S(=O )(=O)O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S (=O)(=O)O)NC(=O)OCC2CCC(=O)N2Cc3cccc(c3) F |
(1S,2S)-2-({N-[({(2S)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 12883 |  A1AGB |
2 | C26 H37 F N4 O9 S | InChI=1S/C26H37FN4O9S/c1- 15(2)10-20(24(34)29-21(25 (35)41(37,38)39)12-17-8-9 -28-23(17)33)30-26(36)40- 14-19-6-7-22(32)31(19)13- 16-4-3-5-18(27)11-16/h3-5 ,11,15,17,19-21,25,35H,6- 10,12-14H2,1-2H3,(H,28,33 )(H,29,34)(H,30,36)(H,37, 38,39)/t17-,19-,20-,21-,2 5+/m0/s1; WUKOFKVFVKFOQQ-SCILSMOKSA-N |
CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1Cc2cccc (F)c2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S ](O)(=O)=O; CC(C)C[C@H](NC(=O)OC[C@@H]1C CC(=O)N1Cc2cccc(F)c2)C(=O)N[C@@H](C[C@@H ]3CCNC3=O)[C@H](O)[S](O)(=O)=O; CC(C)C[C @@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S( =O)(=O)O)NC(=O)OC[C@@H]2CCC(=O)N2Cc3cccc (c3)F; O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O) OCC1CCC(=O)N1Cc1cc(F)ccc1)C(O)S(=O)(=O)O ; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(= O)O)NC(=O)OCC2CCC(=O)N2Cc3cccc(c3)F |
(1R,2S)-2-({N-[({(2S)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 12884 |  A1AGD |
6 | C28 H46 O2 | InChI=1S/C28H46O2/c1-20(2 )11-8-12-21(3)13-9-14-22( 4)15-10-16-23(5)17-18-26- 19-27(29)24(6)25(7)28(26) 30/h17,19-22H,8-16,18H2,1 -7H3/b23-17+; ZPVFWTSVFVOTQH-HAVVHWLPSA-N |
CC1=C(C(=O)C(=CC1=O)CC=C(C)CCCC(C)CCCC(C )CCCC(C)C)C; CC(C)CCC[C@@H](C)CCC[C@@H]( C)CCC/C(C)=C/CC1=CC(=O)C(=C(C)C1=O)C; CC 1=C(C(=O)C(=CC1=O)C/C=C(\C)/CCCC(C)CCCC( C)CCCC(C)C)C; CC(C)CCC[CH](C)CCC[CH](C)C CCC(C)=CCC1=CC(=O)C(=C(C)C1=O)C; CC=1C(= O)C=C(C\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)C( =O)C=1C |
2,3-dimethyl-5-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione |
| 12885 |  A1AGE |
2 | C26 H38 N4 O9 S | InChI=1S/C26H38N4O9S/c1-1 6(2)12-20(24(33)28-21(25( 34)40(36,37)38)13-18-10-1 1-27-23(18)32)29-26(35)39 -15-19-8-9-22(31)30(19)14 -17-6-4-3-5-7-17/h3-7,16, 18-21,25,34H,8-15H2,1-2H3 ,(H,27,32)(H,28,33)(H,29, 35)(H,36,37,38)/t18-,19-, 20-,21-,25+/m0/s1; AUDFKQBBLRSAHE-ROYUMMMZSA-N |
O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC (=O)N1Cc1ccccc1)C(O)S(=O)(=O)O; CC(C)CC( C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O) OCC2CCC(=O)N2Cc3ccccc3; CC(C)C[C@H](NC(= O)OC[C@@H]1CCC(=O)N1Cc2ccccc2)C(=O)N[C@@ H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1 =O)C(O)S(=O)(=O)O)NC(=O)OC[C@@H]2CCC(=O) N2Cc3ccccc3; CC(C)C[CH](NC(=O)OC[CH]1CCC (=O)N1Cc2ccccc2)C(=O)N[CH](C[CH]3CCNC3=O )[CH](O)[S](O)(=O)=O |
(1R,2S)-2-{[N-({[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 12886 |  A1AGF |
2 | C26 H38 N4 O9 S | InChI=1S/C26H38N4O9S/c1-1 6(2)12-20(24(33)28-21(25( 34)40(36,37)38)13-18-10-1 1-27-23(18)32)29-26(35)39 -15-19-8-9-22(31)30(19)14 -17-6-4-3-5-7-17/h3-7,16, 18-21,25,34H,8-15H2,1-2H3 ,(H,27,32)(H,28,33)(H,29, 35)(H,36,37,38)/t18-,19-, 20-,21-,25-/m0/s1; AUDFKQBBLRSAHE-SQDATOHTSA-N |
O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC (=O)N1Cc1ccccc1)C(O)S(=O)(=O)O; CC(C)CC( C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O) OCC2CCC(=O)N2Cc3ccccc3; CC(C)C[C@@H](C(= O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O )NC(=O)OC[C@@H]2CCC(=O)N2Cc3ccccc3; CC(C )C[CH](NC(=O)OC[CH]1CCC(=O)N1Cc2ccccc2)C (=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O )=O; CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N 1Cc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O) [C@@H](O)[S](O)(=O)=O |
(1S,2S)-2-{[N-({[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 12887 |  A1AGG |
4 | C27 H40 N4 O9 S | InChI=1S/C27H40N4O9S/c1-1 7(2)14-21(25(34)29-22(26( 35)41(37,38)39)15-19-10-1 2-28-24(19)33)30-27(36)40 -16-20-8-9-23(32)31(20)13 -11-18-6-4-3-5-7-18/h3-7, 17,19-22,26,35H,8-16H2,1- 2H3,(H,28,33)(H,29,34)(H, 30,36)(H,37,38,39)/t19-,2 0-,21-,22-,26-/m0/s1; FDODUQVFBIGMCE-KAWFJRQCSA-N |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1= O)C(O)S(=O)(=O)O)NC(=O)OC[C@@H]2CCC(=O)N 2CCc3ccccc3; CC(C)CC(C(=O)NC(CC1CCNC1=O) C(O)S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2CCc3cc ccc3; CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1C Cc2ccccc2)C(=O)N[CH](C[CH]3CCNC3=O)[CH]( O)[S](O)(=O)=O; O=C1NCCC1CC(NC(=O)C(CC(C )C)NC(=O)OCC1CCC(=O)N1CCc1ccccc1)C(O)S(= O)(=O)O; CC(C)C[C@H](NC(=O)OC[C@@H]1CCC( =O)N1CCc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCN C3=O)[C@@H](O)[S](O)(=O)=O |
(1S,2S)-1-hydroxy-2-{[N-({[(2S)-5-oxo-1-(2-phenylethyl)pyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 12888 |  A1AGH |
2 | C27 H40 N4 O9 S | InChI=1S/C27H40N4O9S/c1-1 7(2)14-21(25(34)29-22(26( 35)41(37,38)39)15-19-10-1 2-28-24(19)33)30-27(36)40 -16-20-8-9-23(32)31(20)13 -11-18-6-4-3-5-7-18/h3-7, 17,19-22,26,35H,8-16H2,1- 2H3,(H,28,33)(H,29,34)(H, 30,36)(H,37,38,39)/t19-,2 0-,21-,22-,26+/m0/s1; FDODUQVFBIGMCE-LEUUJVKFSA-N |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1= O)C(O)S(=O)(=O)O)NC(=O)OC[C@@H]2CCC(=O)N 2CCc3ccccc3; CC(C)CC(C(=O)NC(CC1CCNC1=O) C(O)S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2CCc3cc ccc3; CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O) N1CCc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3= O)[C@H](O)[S](O)(=O)=O; CC(C)C[CH](NC(=O )OC[CH]1CCC(=O)N1CCc2ccccc2)C(=O)N[CH](C [CH]3CCNC3=O)[CH](O)[S](O)(=O)=O; O=C1NC CC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1 CCc1ccccc1)C(O)S(=O)(=O)O |
(1R,2S)-1-hydroxy-2-{[N-({[(2S)-5-oxo-1-(2-phenylethyl)pyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 12889 |  A1AGI |
3 | C26 H37 Cl N4 O9 S | InChI=1S/C26H37ClN4O9S/c1 -15(2)10-20(24(34)29-21(2 5(35)41(37,38)39)12-17-8- 9-28-23(17)33)30-26(36)40 -14-19-6-7-22(32)31(19)13 -16-4-3-5-18(27)11-16/h3- 5,11,15,17,19-21,25,35H,6 -10,12-14H2,1-2H3,(H,28,3 3)(H,29,34)(H,30,36)(H,37 ,38,39)/t17-,19-,20-,21-, 25+/m0/s1; JNJYSDKMQGAPIR-SCILSMOKSA-N |
CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1Cc2cccc (Cl)c2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[ S](O)(=O)=O; CC(C)C[C@H](NC(=O)OC[C@@H]1 CCC(=O)N1Cc2cccc(Cl)c2)C(=O)N[C@@H](C[C@ @H]3CCNC3=O)[C@H](O)[S](O)(=O)=O; CC(C)C [C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O) S(=O)(=O)O)NC(=O)OC[C@@H]2CCC(=O)N2Cc3cc cc(c3)Cl; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O )S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2Cc3cccc(c 3)Cl; O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)O CC1CCC(=O)N1Cc1cc(Cl)ccc1)C(O)S(=O)(=O)O |
(1R,2S)-2-({N-[({(2S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 12890 |  A1AGJ |
3 | C26 H37 Cl N4 O9 S | InChI=1S/C26H37ClN4O9S/c1 -15(2)10-20(24(34)29-21(2 5(35)41(37,38)39)12-17-8- 9-28-23(17)33)30-26(36)40 -14-19-6-7-22(32)31(19)13 -16-4-3-5-18(27)11-16/h3- 5,11,15,17,19-21,25,35H,6 -10,12-14H2,1-2H3,(H,28,3 3)(H,29,34)(H,30,36)(H,37 ,38,39)/t17-,19-,20-,21-, 25-/m0/s1; JNJYSDKMQGAPIR-BEGIFEFTSA-N |
CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1Cc2cccc (Cl)c2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[ S](O)(=O)=O; CC(C)C[C@@H](C(=O)N[C@@H](C [C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC[C @@H]2CCC(=O)N2Cc3cccc(c3)Cl; CC(C)CC(C(= O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC 2CCC(=O)N2Cc3cccc(c3)Cl; CC(C)C[C@H](NC( =O)OC[C@@H]1CCC(=O)N1Cc2cccc(Cl)c2)C(=O) N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)( =O)=O; O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O) OCC1CCC(=O)N1Cc1cc(Cl)ccc1)C(O)S(=O)(=O) O |
(1S,2S)-2-({N-[({(2S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 12891 |  A1AGK |
3 | C27 H46 N4 O9 S | InChI=1S/C27H46N4O9S/c1-1 7(2)14-21(25(34)29-22(26( 35)41(37,38)39)15-19-10-1 2-28-24(19)33)30-27(36)40 -16-20-8-9-23(32)31(20)13 -11-18-6-4-3-5-7-18/h17-2 2,26,35H,3-16H2,1-2H3,(H, 28,33)(H,29,34)(H,30,36)( H,37,38,39)/t19-,20-,21-, 22-,26+/m0/s1; UKTOBRQSOYSYJK-LEUUJVKFSA-N |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O) O)NC(=O)OCC2CCC(=O)N2CCC3CCCCC3; CC(C)C[ C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S (=O)(=O)O)NC(=O)OC[C@@H]2CCC(=O)N2CCC3CC CCC3; CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1C CC2CCCCC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH]( O)[S](O)(=O)=O; CC(C)C[C@H](NC(=O)OC[C@@ H]1CCC(=O)N1CCC2CCCCC2)C(=O)N[C@@H](C[C@ @H]3CCNC3=O)[C@H](O)[S](O)(=O)=O; O=C1NC CC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1 CCC1CCCCC1)C(O)S(=O)(=O)O |
(1R,2S)-2-{[N-({[(2S)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 12892 |  A1AGL |
3 | C27 H46 N4 O9 S | InChI=1S/C27H46N4O9S/c1-1 7(2)14-21(25(34)29-22(26( 35)41(37,38)39)15-19-10-1 2-28-24(19)33)30-27(36)40 -16-20-8-9-23(32)31(20)13 -11-18-6-4-3-5-7-18/h17-2 2,26,35H,3-16H2,1-2H3,(H, 28,33)(H,29,34)(H,30,36)( H,37,38,39)/t19-,20-,21-, 22-,26-/m0/s1; UKTOBRQSOYSYJK-KAWFJRQCSA-N |
CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CCC2 CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@ H](O)[S](O)(=O)=O; CC(C)CC(C(=O)NC(CC1CC NC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2 CCC3CCCCC3; CC(C)C[C@@H](C(=O)N[C@@H](C[ C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC[C@ @H]2CCC(=O)N2CCC3CCCCC3; CC(C)C[CH](NC(= O)OC[CH]1CCC(=O)N1CCC2CCCCC2)C(=O)N[CH]( C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O; O=C1N CCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N 1CCC1CCCCC1)C(O)S(=O)(=O)O |
(1S,2S)-2-{[N-({[(2S)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 12893 |  A1AGM |
4 | C27 H44 N4 O9 S | InChI=1S/C27H44N4O9S/c1-1 5(2)9-21(25(34)29-22(26(3 5)41(37,38)39)12-18-7-8-2 8-24(18)33)30-27(36)40-14 -20-5-6-23(32)31(20)13-19 -11-16-3-4-17(19)10-16/h1 5-22,26,35H,3-14H2,1-2H3, (H,28,33)(H,29,34)(H,30,3 6)(H,37,38,39)/t16-,17+,1 8+,19-,20+,21+,22+,26-/m1 /s1; RCEGRHOAYJTPPY-AQOOIRESSA-N |
CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1C[C@ H]2C[C@@H]3CC[C@H]2C3)C(=O)N[C@@H](C[C@@ H]4CCNC4=O)[C@H](O)[S](O)(=O)=O; CC(C)C[ C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H] (O)S(=O)(=O)O)NC(=O)OC[C@@H]2CCC(=O)N2C[ C@H]3C[C@@H]4CC[C@H]3C4; O=C1NCCC1CC(NC( =O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1CC1CC2CC1 CC2)C(O)S(=O)(=O)O; CC(C)C[CH](NC(=O)OC[ CH]1CCC(=O)N1C[CH]2C[CH]3CC[CH]2C3)C(=O) N[CH](C[CH]4CCNC4=O)[CH](O)[S](O)(=O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O )O)NC(=O)OCC2CCC(=O)N2CC3CC4CCC3C4 |
(1R,2S)-2-{[N-({[(2S)-1-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 12894 |  A1AGN |
4 | C27 H44 N4 O9 S | InChI=1S/C27H44N4O9S/c1-1 5(2)9-21(25(34)29-22(26(3 5)41(37,38)39)12-18-7-8-2 8-24(18)33)30-27(36)40-14 -20-5-6-23(32)31(20)13-19 -11-16-3-4-17(19)10-16/h1 5-22,26,35H,3-14H2,1-2H3, (H,28,33)(H,29,34)(H,30,3 6)(H,37,38,39)/t16-,17+,1 8+,19-,20+,21+,22+,26+/m1 /s1; RCEGRHOAYJTPPY-XTXIHYAPSA-N |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1= O)[C@@H](O)S(=O)(=O)O)NC(=O)OC[C@@H]2CCC (=O)N2C[C@H]3C[C@@H]4CC[C@H]3C4; CC(C)C[ C@H](NC(=O)OC[C@@H]1CCC(=O)N1C[C@H]2C[C@ @H]3CC[C@H]2C3)C(=O)N[C@@H](C[C@@H]4CCNC 4=O)[C@@H](O)[S](O)(=O)=O; O=C1NCCC1CC(N C(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1CC1CC2C C1CC2)C(O)S(=O)(=O)O; CC(C)C[CH](NC(=O)O C[CH]1CCC(=O)N1C[CH]2C[CH]3CC[CH]2C3)C(= O)N[CH](C[CH]4CCNC4=O)[CH](O)[S](O)(=O)= O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)( =O)O)NC(=O)OCC2CCC(=O)N2CC3CC4CCC3C4 |
(1S,2S)-2-{[N-({[(2S)-1-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 12895 |  A1AGO |
3 | C26 H42 F2 N4 O9 S | InChI=1S/C26H42F2N4O9S/c1 -15(2)11-19(23(35)30-20(2 4(36)42(38,39)40)12-17-7- 10-29-22(17)34)31-25(37)4 1-14-18-3-4-21(33)32(18)1 3-16-5-8-26(27,28)9-6-16/ h15-20,24,36H,3-14H2,1-2H 3,(H,29,34)(H,30,35)(H,31 ,37)(H,38,39,40)/t17-,18- ,19-,20-,24+/m0/s1; RHYSFFXFVGVALZ-JZBNULMRSA-N |
CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1CC2CCC( F)(F)CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O )[S](O)(=O)=O; CC(C)C[C@@H](C(=O)N[C@@H] (C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC [C@@H]2CCC(=O)N2CC3CCC(CC3)(F)F; CC(C)C[ C@H](NC(=O)OC[C@@H]1CCC(=O)N1CC2CCC(F)(F )CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H]( O)[S](O)(=O)=O; O=C1NCCC1CC(NC(=O)C(CC(C )C)NC(=O)OCC1CCC(=O)N1CC1CCC(F)(F)CC1)C( O)S(=O)(=O)O; CC(C)CC(C(=O)NC(CC1CCNC1=O )C(O)S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2CC3CC C(CC3)(F)F |
(1R,2S)-2-({N-[({(2S)-1-[(4,4-difluorocyclohexyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 12896 |  A1AGP |
3 | C26 H42 F2 N4 O9 S | InChI=1S/C26H42F2N4O9S/c1 -15(2)11-19(23(35)30-20(2 4(36)42(38,39)40)12-17-7- 10-29-22(17)34)31-25(37)4 1-14-18-3-4-21(33)32(18)1 3-16-5-8-26(27,28)9-6-16/ h15-20,24,36H,3-14H2,1-2H 3,(H,29,34)(H,30,35)(H,31 ,37)(H,38,39,40)/t17-,18- ,19-,20-,24-/m0/s1; RHYSFFXFVGVALZ-HPGFDKJQSA-N |
CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1CC2CCC( F)(F)CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O )[S](O)(=O)=O; CC(C)C[C@@H](C(=O)N[C@@H] (C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC [C@@H]2CCC(=O)N2CC3CCC(CC3)(F)F; O=C1NCC C1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1C C1CCC(F)(F)CC1)C(O)S(=O)(=O)O; CC(C)CC(C (=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)O CC2CCC(=O)N2CC3CCC(CC3)(F)F; CC(C)C[C@H] (NC(=O)OC[C@@H]1CCC(=O)N1CC2CCC(F)(F)CC2 )C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[ S](O)(=O)=O |
(1S,2S)-2-({N-[({(2S)-1-[(4,4-difluorocyclohexyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 12897 |  A1AGQ |
4 | C27 H42 N4 O9 S | InChI=1S/C27H42N4O9S/c1-1 5(2)9-21(25(34)29-22(26(3 5)41(37,38)39)12-18-7-8-2 8-24(18)33)30-27(36)40-14 -20-5-6-23(32)31(20)13-19 -11-16-3-4-17(19)10-16/h3 -4,15-22,26,35H,5-14H2,1- 2H3,(H,28,33)(H,29,34)(H, 30,36)(H,37,38,39)/t16-,1 7+,18+,19-,20+,21+,22+,26 -/m1/s1; DZWIJESAJPXJIB-AQOOIRESSA-N |
O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC (=O)N1CC1CC2CC1C=C2)C(O)S(=O)(=O)O; CC(C )C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1C[C@H]2C [C@H]3C[C@@H]2C=C3)C(=O)N[C@@H](C[C@@H]4 CCNC4=O)[C@H](O)[S](O)(=O)=O; CC(C)C[C@@ H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O )(=O)O)NC(=O)OC[C@@H]2CCC(=O)N2C[C@H]3C[ C@H]4C[C@@H]3C=C4; CC(C)CC(C(=O)NC(CC1CC NC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2 CC3CC4CC3C=C4; CC(C)C[CH](NC(=O)OC[CH]1C CC(=O)N1C[CH]2C[CH]3C[CH]2C=C3)C(=O)N[CH ](C[CH]4CCNC4=O)[CH](O)[S](O)(=O)=O |
(1R,2S)-2-{[N-({[(2S)-1-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 12898 |  A1AGR |
4 | C27 H42 N4 O9 S | InChI=1S/C27H42N4O9S/c1-1 5(2)9-21(25(34)29-22(26(3 5)41(37,38)39)12-18-7-8-2 8-24(18)33)30-27(36)40-14 -20-5-6-23(32)31(20)13-19 -11-16-3-4-17(19)10-16/h3 -4,15-22,26,35H,5-14H2,1- 2H3,(H,28,33)(H,29,34)(H, 30,36)(H,37,38,39)/t16-,1 7+,18+,19-,20+,21+,22+,26 +/m1/s1; DZWIJESAJPXJIB-XTXIHYAPSA-N |
O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC (=O)N1CC1CC2CC1C=C2)C(O)S(=O)(=O)O; CC(C )C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C( O)S(=O)(=O)O)NC(=O)OC[C@@H]2CCC(=O)N2C[C @H]3C[C@H]4C[C@@H]3C=C4; CC(C)CC(C(=O)NC (CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CCC (=O)N2CC3CC4CC3C=C4; CC(C)C[CH](NC(=O)OC [CH]1CCC(=O)N1C[CH]2C[CH]3C[CH]2C=C3)C(= O)N[CH](C[CH]4CCNC4=O)[CH](O)[S](O)(=O)= O; CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1C [C@H]2C[C@H]3C[C@@H]2C=C3)C(=O)N[C@@H](C [C@@H]4CCNC4=O)[C@@H](O)[S](O)(=O)=O |
(1S,2S)-2-{[N-({[(2S)-1-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 12899 |  A1AGS |
3 | C27 H36 F2 N4 O11 S | InChI=1S/C27H36F2N4O11S/c 1-14(2)9-18(24(36)31-19(2 5(37)45(39,40)41)11-16-7- 8-30-23(16)35)32-26(38)42 -13-17-4-6-22(34)33(17)12 -15-3-5-20-21(10-15)44-27 (28,29)43-20/h3,5,10,14,1 6-19,25,37H,4,6-9,11-13H2 ,1-2H3,(H,30,35)(H,31,36) (H,32,38)(H,39,40,41)/t16 -,17-,18-,19-,25+/m0/s1; ITFVOMQMGITEDI-WAMQXFNRSA-N |
CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc2c cc3OC(F)(F)Oc3c2)C(=O)N[C@@H](C[C@@H]4CC NC4=O)[C@H](O)[S](O)(=O)=O; CC(C)C[CH](N C(=O)OC[CH]1CCC(=O)N1Cc2ccc3OC(F)(F)Oc3c 2)C(=O)N[CH](C[CH]4CCNC4=O)[CH](O)[S](O) (=O)=O; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H ]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC[C@@H]2 CCC(=O)N2Cc3ccc4c(c3)OC(O4)(F)F; CC(C)CC (C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O )OCC2CCC(=O)N2Cc3ccc4c(c3)OC(O4)(F)F; O= C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(= O)N1Cc1ccc2OC(F)(F)Oc2c1)C(O)S(=O)(=O)O |
(1R,2S)-2-({N-[({(2S)-1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 12900 |  A1AGT |
3 | C27 H36 F2 N4 O11 S | InChI=1S/C27H36F2N4O11S/c 1-14(2)9-18(24(36)31-19(2 5(37)45(39,40)41)11-16-7- 8-30-23(16)35)32-26(38)42 -13-17-4-6-22(34)33(17)12 -15-3-5-20-21(10-15)44-27 (28,29)43-20/h3,5,10,14,1 6-19,25,37H,4,6-9,11-13H2 ,1-2H3,(H,30,35)(H,31,36) (H,32,38)(H,39,40,41)/t16 -,17-,18-,19-,25-/m0/s1; ITFVOMQMGITEDI-ODZAAPRTSA-N |
CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1Cc2ccc3 OC(F)(F)Oc3c2)C(=O)N[CH](C[CH]4CCNC4=O)[ CH](O)[S](O)(=O)=O; CC(C)C[C@@H](C(=O)N[ C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC( =O)OC[C@@H]2CCC(=O)N2Cc3ccc4c(c3)OC(O4)( F)F; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O )(=O)O)NC(=O)OCC2CCC(=O)N2Cc3ccc4c(c3)OC (O4)(F)F; O=C1NCCC1CC(NC(=O)C(CC(C)C)NC( =O)OCC1CCC(=O)N1Cc1ccc2OC(F)(F)Oc2c1)C(O )S(=O)(=O)O; CC(C)C[C@H](NC(=O)OC[C@@H]1 CCC(=O)N1Cc2ccc3OC(F)(F)Oc3c2)C(=O)N[C@@ H](C[C@@H]4CCNC4=O)[C@@H](O)[S](O)(=O)=O |
(1S,2S)-2-({N-[({(2S)-1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 12901 |  A1AGU |
1 | C27 H42 N4 O9 S | InChI=1S/C27H42N4O9S/c1-1 5(2)7-21(25(34)29-22(26(3 5)41(37,38)39)11-19-5-6-2 8-24(19)33)30-27(36)40-14 -17-10-23(32)31(12-17)13- 20-9-16-3-4-18(20)8-16/h3 -4,15-22,26,35H,5-14H2,1- 2H3,(H,28,33)(H,29,34)(H, 30,36)(H,37,38,39)/t16-,1 7+,18+,19+,20+,21+,22+,26 -/m1/s1; QOJHUOHZVTVTCS-NWOQJEOISA-N |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1= O)C(O)S(=O)(=O)O)NC(=O)OC[C@H]2CC(=O)N(C 2)C[C@@H]3C[C@H]4C[C@@H]3C=C4; CC(C)CC(C (=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)O CC2CC(=O)N(C2)CC3CC4CC3C=C4; CC(C)C[CH]( NC(=O)OC[CH]1CN(C[CH]2C[CH]3C[CH]2C=C3)C (=O)C1)C(=O)N[CH](C[CH]4CCNC4=O)[CH](O)[ S](O)(=O)=O; CC(C)C[C@H](NC(=O)OC[C@@H]1 CN(C[C@@H]2C[C@H]3C[C@@H]2C=C3)C(=O)C1)C (=O)N[C@@H](C[C@@H]4CCNC4=O)[C@H](O)[S]( O)(=O)=O; O=C1NCCC1CC(NC(=O)C(CC(C)C)NC( =O)OCC1CC(=O)N(CC2CC3CC2C=C3)C1)C(O)S(=O )(=O)O |
(1R,2S)-2-{[N-({[(3S)-1-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 12902 |  A1AGV |
1 | C27 H42 N4 O9 S | InChI=1S/C27H42N4O9S/c1-1 5(2)7-21(25(34)29-22(26(3 5)41(37,38)39)11-19-5-6-2 8-24(19)33)30-27(36)40-14 -17-10-23(32)31(12-17)13- 20-9-16-3-4-18(20)8-16/h3 -4,15-22,26,35H,5-14H2,1- 2H3,(H,28,33)(H,29,34)(H, 30,36)(H,37,38,39)/t16-,1 7+,18+,19+,20+,21+,22+,26 +/m1/s1; QOJHUOHZVTVTCS-MHJVTTCDSA-N |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1= O)C(O)S(=O)(=O)O)NC(=O)OC[C@H]2CC(=O)N(C 2)C[C@@H]3C[C@H]4C[C@@H]3C=C4; CC(C)CC(C (=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)O CC2CC(=O)N(C2)CC3CC4CC3C=C4; CC(C)C[CH]( NC(=O)OC[CH]1CN(C[CH]2C[CH]3C[CH]2C=C3)C (=O)C1)C(=O)N[CH](C[CH]4CCNC4=O)[CH](O)[ S](O)(=O)=O; CC(C)C[C@H](NC(=O)OC[C@@H]1 CN(C[C@@H]2C[C@H]3C[C@@H]2C=C3)C(=O)C1)C (=O)N[C@@H](C[C@@H]4CCNC4=O)[C@@H](O)[S] (O)(=O)=O; O=C1NCCC1CC(NC(=O)C(CC(C)C)NC (=O)OCC1CC(=O)N(CC2CC3CC2C=C3)C1)C(O)S(= O)(=O)O |
(1S,2S)-2-{[N-({[(3S)-1-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 12903 |  A1AGW |
2 | C26 H44 N4 O9 S | InChI=1S/C26H44N4O9S/c1-1 6(2)12-20(24(33)28-21(25( 34)40(36,37)38)13-18-10-1 1-27-23(18)32)29-26(35)39 -15-19-8-9-22(31)30(19)14 -17-6-4-3-5-7-17/h16-21,2 5,34H,3-15H2,1-2H3,(H,27, 32)(H,28,33)(H,29,35)(H,3 6,37,38)/t18-,19-,20-,21- ,25+/m0/s1; UDXIYOCRUKPXES-ROYUMMMZSA-N |
CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1CC2CCCC C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O )(=O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O) S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2CC3CCCCC3; CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CC2 CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H ](O)[S](O)(=O)=O; CC(C)C[C@@H](C(=O)N[C@ @H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O )OC[C@@H]2CCC(=O)N2CC3CCCCC3; O=C1NCCC1C C(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1CC1C CCCC1)C(O)S(=O)(=O)O |
(1R,2S)-2-{[N-({[(2S)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 12904 |  A1AGX |
3 | C26 H44 N4 O9 S | InChI=1S/C26H44N4O9S/c1-1 6(2)12-20(24(33)28-21(25( 34)40(36,37)38)13-18-10-1 1-27-23(18)32)29-26(35)39 -15-19-8-9-22(31)30(19)14 -17-6-4-3-5-7-17/h16-21,2 5,34H,3-15H2,1-2H3,(H,27, 32)(H,28,33)(H,29,35)(H,3 6,37,38)/t18-,19-,20-,21- ,25-/m0/s1; UDXIYOCRUKPXES-SQDATOHTSA-N |
CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1CC2CCCC C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O )(=O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O) S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2CC3CCCCC3; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1 =O)C(O)S(=O)(=O)O)NC(=O)OC[C@@H]2CCC(=O) N2CC3CCCCC3; CC(C)C[C@H](NC(=O)OC[C@@H]1 CCC(=O)N1CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3 CCNC3=O)[C@@H](O)[S](O)(=O)=O; O=C1NCCC1 CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1CC1 CCCCC1)C(O)S(=O)(=O)O |
(1S,2S)-2-{[N-({[(2S)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 12905 |  A1AGY |
2 | C26 H44 N4 O9 S | InChI=1S/C26H44N4O9S/c1-1 6(2)12-20(24(33)28-21(25( 34)40(36,37)38)13-18-10-1 1-27-23(18)32)29-26(35)39 -15-19-8-9-22(31)30(19)14 -17-6-4-3-5-7-17/h16-21,2 5,34H,3-15H2,1-2H3,(H,27, 32)(H,28,33)(H,29,35)(H,3 6,37,38)/t18-,19+,20-,21- ,25+/m0/s1; UDXIYOCRUKPXES-QQQKFWQGSA-N |
CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1CC2CCCC C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O )(=O)=O; CC(C)C[C@H](NC(=O)OC[C@H]1CCC(= O)N1CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3 =O)[C@H](O)[S](O)(=O)=O; CC(C)CC(C(=O)NC (CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CCC (=O)N2CC3CCCCC3; CC(C)C[C@@H](C(=O)N[C@@ H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O) OC[C@H]2CCC(=O)N2CC3CCCCC3; O=C1NCCC1CC( NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1CC1CCC CC1)C(O)S(=O)(=O)O |
(1R,2S)-2-{[N-({[(2R)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 12906 |  A1AGZ |
4 | C26 H44 N4 O9 S | InChI=1S/C26H44N4O9S/c1-1 6(2)12-20(24(33)28-21(25( 34)40(36,37)38)13-18-10-1 1-27-23(18)32)29-26(35)39 -15-19-8-9-22(31)30(19)14 -17-6-4-3-5-7-17/h16-21,2 5,34H,3-15H2,1-2H3,(H,27, 32)(H,28,33)(H,29,35)(H,3 6,37,38)/t18-,19+,20-,21- ,25-/m0/s1; UDXIYOCRUKPXES-YKUDZUIHSA-N |
CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1CC2CCCC C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O )(=O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O) S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2CC3CCCCC3; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1 =O)C(O)S(=O)(=O)O)NC(=O)OC[C@H]2CCC(=O)N 2CC3CCCCC3; CC(C)C[C@H](NC(=O)OC[C@H]1CC C(=O)N1CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CC NC3=O)[C@@H](O)[S](O)(=O)=O; O=C1NCCC1CC (NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1CC1CC CCC1)C(O)S(=O)(=O)O |
(1S,2S)-2-{[N-({[(2R)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 12907 |  A1AH0 |
4 | C33 H40 N8 O2 | InChI=1S/C33H40N8O2/c1-3- 32(26-7-5-4-6-8-26)9-13-3 8(22-32)27-19-25(2)41(29( 42)20-27)18-17-39-23-33(3 6-31(39)43)10-14-37(15-11 -33)30-28-21-34-24-40(28) 16-12-35-30/h4-8,12,16,19 -21,24H,3,9-11,13-15,17-1 8,22-23H2,1-2H3,(H,36,43) /t32-/m0/s1; XQEDRYSEMCDBGN-YTTGMZPUSA-N |
CC[C]1(CCN(C1)C2=CC(=O)N(CCN3CC4(CCN(CC4 )c5nccn6cncc56)NC3=O)C(=C2)C)c7ccccc7; C C[C@@]1(CCN(C1)C2=CC(=O)N(CCN3CC4(CCN(CC 4)c5nccn6cncc56)NC3=O)C(=C2)C)c7ccccc7; CCC1(CCN(C1)C=1C=C(C)N(CCN2CC3(CCN(CC3)c 3nccn4cncc43)NC2=O)C(=O)C=1)c1ccccc1; CC [C@@]1(CCN(C1)C2=CC(=O)N(C(=C2)C)CCN3CC4 (CCN(CC4)c5c6cncn6ccn5)NC3=O)c7ccccc7; C CC1(CCN(C1)C2=CC(=O)N(C(=C2)C)CCN3CC4(CC N(CC4)c5c6cncn6ccn5)NC3=O)c7ccccc7 |
3-(2-{4-[(3R)-3-ethyl-3-phenylpyrrolidin-1-yl]-6-methyl-2-oxopyridin-1(2H)-yl}ethyl)-8-[(4R)-imidazo[1,5-a]pyrazin-8-yl]-1,3,8-triazaspiro[4.5]decan-2-one |
| 12908 |  A1AH1 |
4 | C19 H24 N2 O | InChI=1S/C19H24N2O/c1-4-1 9(16-8-6-5-7-9-16)10-11-2 1(14-19)17-12-15(2)20(3)1 8(22)13-17/h5-9,12-13H,4, 10-11,14H2,1-3H3/t19-/m0/ s1; LQTQHGNRVSBBOH-IBGZPJMESA-N |
CC[C@@]1(CCN(C1)C2=CC(=O)N(C(=C2)C)C)c3c cccc3; CCC1(CCN(C1)C2=CC(=O)N(C(=C2)C)C) c3ccccc3; CC[C]1(CCN(C1)C2=CC(=O)N(C)C(= C2)C)c3ccccc3; CC[C@@]1(CCN(C1)C2=CC(=O) N(C)C(=C2)C)c3ccccc3; CC1=CC(=CC(=O)N1C) N1CCC(C1)(CC)c1ccccc1 |
4-[(3R)-3-ethyl-3-phenylpyrrolidin-1-yl]-1,6-dimethylpyridin-2(1H)-one |
| 12909 |  A1AH2 |
4 | C28 H30 N4 O4 | InChI=1S/C28H30N4O4/c1-20 (23-8-4-3-5-9-23)18-36-25 -13-21(2)32(27(33)15-25)1 1-12-35-28(34)30-16-22-7- 6-10-24(14-22)26-17-29-19 -31-26/h3-10,13-15,17,19- 20H,11-12,16,18H2,1-2H3,( H,29,31)(H,30,34); NINBOLDIDLZOHQ-UHFFFAOYSA-N |
C[CH](COC1=CC(=O)N(CCOC(=O)NCc2cccc(c2)c 3c[nH]cn3)C(=C1)C)c4ccccc4; CC1=CC(=CC(= O)N1CCOC(=O)NCc2cccc(c2)c3c[nH]cn3)OCC(C )c4ccccc4; CC1=CC(=CC(=O)N1CCOC(=O)NCc1c ccc(c1)c1c[NH]cn1)OCC(C)c1ccccc1; C[C@H] (COC1=CC(=O)N(CCOC(=O)NCc2cccc(c2)c3c[nH ]cn3)C(=C1)C)c4ccccc4; CC1=CC(=CC(=O)N1C COC(=O)NCc2cccc(c2)c3c[nH]cn3)OC[C@@H](C )c4ccccc4 |
2-{6-methyl-2-oxo-4-[(2S)-2-phenylpropoxy]pyridin-1(2H)-yl}ethyl {[(3P)-3-(1H-imidazol-4-yl)phenyl]methyl}carbamate |
| 12910 |  A1AH3 |
3 | C17 H23 N5 O14 P2 | InChI=1S/C17H23N5O14P2/c1 8-5-17(10-2-1-7-15(19)20- 6-21-22(7)10)14(26)12(24) 9(35-17)4-33-38(30,31)36- 37(28,29)32-3-8-11(23)13( 25)16(27)34-8/h1-2,6,8-9, 11-14,16,23-27H,3-4H2,(H, 28,29)(H,30,31)(H2,19,20, 21)/t8-,9-,11-,12-,13-,14 -,16-,17+/m1/s1; OXUMWBCVIOHGKL-AFOAYCNSSA-N |
c1cc(n2c1c(ncn2)N)[C@]3([C@@H]([C@@H]([C @H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H] ([C@H]([C@@H](O4)O)O)O)O)O)C#N; c1cc(n2c 1c(ncn2)N)C3(C(C(C(O3)COP(=O)(O)OP(=O)(O )OCC4C(C(C(O4)O)O)O)O)O)C#N; Nc1ncnn2c1c cc2[C@@]3(O[C@H](CO[P](O)(=O)O[P](O)(=O) OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H ](O)[C@H]3O)C#N; Nc1ncnn2c1ccc2[C]3(O[CH ](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O) [CH](O)[CH]4O)[CH](O)[CH]3O)C#N; OC1C(O) C(O)OC1COP(=O)(O)OP(=O)(O)OCC1OC(C#N)(C( O)C1O)c1ccc2c(N)ncnn21 |
{(2R,3S,4R,5R)-5-[(8S)-4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl}methyl [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen diphosphate |
| 12911 |  A1AH4 |
4 | C32 H49 N10 O22 P3 S | InChI=1S/C32H49N10O22P3S/ c1-32(2,12-60-67(57,58)64 -66(55,56)59-10-16-24(63- 65(52,53)54)23(48)30(62-1 6)42-14-38-20-26(33)36-13 -37-27(20)42)25(49)28(50) 35-5-3-18(44)34-6-8-68-11 -19(45)39-17-4-7-41(31(51 )40-17)29-22(47)21(46)15( 9-43)61-29/h4,7,13-16,21- 25,29-30,43,46-49H,3,5-6, 8-12H2,1-2H3,(H,34,44)(H, 35,50)(H,55,56)(H,57,58)( H2,33,36,37)(H2,52,53,54) (H,39,40,45,51)/t15-,16-, 21+,22+,23+,24-,25+,29-,3 0-/m1/s1; CDGBUBJHIITENP-CLLAXTHFSA-N |
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]( [C@@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O) (O)O)[C@H](C(=O)NCCC(=O)NCCSCC(=O)NC4=NC (=O)N(C=C4)[C@H]5[C@H]([C@H]([C@H](O5)CO )O)O)O; OC1C(O)C(CO)OC1N1C=CC(=NC1=O)NC( =O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)( O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C 1OP(=O)(O)O; CC(C)(COP(=O)(O)OP(=O)(O)OC C1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C (C(=O)NCCC(=O)NCCSCC(=O)NC4=NC(=O)N(C=C4 )C5C(C(C(O5)CO)O)O)O; CC(C)(CO[P](O)(=O) O[P](O)(=O)OC[C@H]1O[C@H]([C@@H](O)[C@@H ]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O )C(=O)NCCC(=O)NCCSCC(=O)NC4=NC(=O)N(C=C4 )[C@@H]5O[C@H](CO)[C@H](O)[C@@H]5O; CC(C )(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([C H](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23) [CH](O)C(=O)NCCC(=O)NCCSCC(=O)NC4=NC(=O) N(C=C4)[CH]5O[CH](CO)[CH](O)[CH]5O |
[[(2~{R},3~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-4-[[3-[2-[2-[[1-[(2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanylidene-pyrimidin-4-yl]amino]-2-oxidanylidene-ethyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate |
| 12912 |  A1AH6 |
4 | C31 H32 N4 O4 | InChI=1S/C31H32N4O4/c1-21 (24-8-4-3-5-9-24)19-39-26 -11-12-27-22(2)35(30(36)2 8(27)16-26)13-14-38-31(37 )33-17-23-7-6-10-25(15-23 )29-18-32-20-34-29/h3-12, 15-16,18,20-22H,13-14,17, 19H2,1-2H3,(H,32,34)(H,33 ,37)/t21-,22-/m1/s1; KJRRRXDHRVEMIE-FGZHOGPDSA-N |
C[C@@H]1c2ccc(cc2C(=O)N1CCOC(=O)NCc3cccc (c3)c4c[nH]cn4)OC[C@H](C)c5ccccc5; CC1c2 ccc(cc2C(=O)N1CCOC(=O)NCc3cccc(c3)c4c[nH ]cn4)OCC(C)c5ccccc5; C[C@H](COc1ccc2[C@@ H](C)N(CCOC(=O)NCc3cccc(c3)c4c[nH]cn4)C( =O)c2c1)c5ccccc5; CC(COc1cc2C(=O)N(CCOC( =O)NCc3cccc(c3)c3c[NH]cn3)C(C)c2cc1)c1cc ccc1; C[CH](COc1ccc2[CH](C)N(CCOC(=O)NCc 3cccc(c3)c4c[nH]cn4)C(=O)c2c1)c5ccccc5 |
2-{(1R)-1-methyl-3-oxo-5-[(2S)-2-phenylpropoxy]-1,3-dihydro-2H-isoindol-2-yl}ethyl {[(3M)-3-(1H-imidazol-4-yl)phenyl]methyl}carbamate |
| 12913 |  A1AH7 |
4 | C21 H32 N4 O4 | InChI=1S/C21H32N4O4/c1-3- 19(27)25(17-7-5-4-6-8-17) 21(20(28)29-2)10-15-24(16 -11-21)14-9-18(26)23-13-1 2-22/h4-8H,3,9-16,22H2,1- 2H3,(H,23,26); XXIJBKRNWYCXNY-UHFFFAOYSA-N |
CCC(=O)N(c1ccccc1)C2(CCN(CCC(=O)NCCN)CC2 )C(=O)OC; O=C(OC)C1(CCN(CCC(=O)NCCN)CC1) N(c1ccccc1)C(=O)CC; CCC(=O)N(c1ccccc1)C2 (CCN(CC2)CCC(=O)NCCN)C(=O)OC |
methyl 1-{3-[(2-aminoethyl)amino]-3-oxopropyl}-4-(N-phenylpropanamido)piperidine-4-carboxylate |
| 12914 |  A1AH8 |
8 | C18 H18 N6 | InChI=1S/C18H18N6/c1-2-4- 16-14(3-1)15(10-20-16)13- 5-6-18-17(9-13)21-22-24(1 8)12-23-8-7-19-11-23/h1-6 ,9-10,19-20H,7-8,11-12H2; YHFZKNPKEVXLSM-UHFFFAOYSA-N |
c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)nnn4CN5CC NC5; c1c(ccc2c1nnn2CN1CCNC1)c1c[NH]c2ccc cc21; C1CN(CN1)Cn2nnc3cc(ccc23)c4c[nH]c5 ccccc45 |
(5P)-1-[(imidazolidin-1-yl)methyl]-5-(1H-indol-3-yl)-1H-1,2,3-benzotriazole |
| 12915 |  A1AH9 CHEMBL4863211 |
6 | C20 H22 N6 | InChI=1S/C20H22N6/c1-2-4- 18-16(3-1)17(14-22-18)15- 5-6-20-19(13-15)23-24-26( 20)12-11-25-9-7-21-8-10-2 5/h1-6,13-14,21-22H,7-12H 2; SYUKRGUWSXQFQM-UHFFFAOYSA-N |
c1c(ccc2c1nnn2CCN1CCNCC1)c1c[NH]c2ccccc2 1; C1CN(CCN1)CCn2nnc3cc(ccc23)c4c[nH]c5c cccc45; c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)n nn4CCN5CCNCC5 |
(5P)-5-(1H-indol-3-yl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-benzotriazole |
| 12916 |  A1AHA |
11 | C33 H40 N6 O10 | InChI=1S/C33H40N6O10/c1-4 -11-35-30(46)25-27(43)33( 49)19-8-6-7-17(24(19)39-3 2(33)48)18-12-16(9-10-22( 18)40)13-20(37-31(47)26(4 2)15(3)5-2)28(44)36-21(14 -23(34)41)29(45)38-25/h6- 10,12,15,20-21,25,27,40,4 3,49H,4-5,11,13-14H2,1-3H 3,(H2,34,41)(H,35,46)(H,3 6,44)(H,37,47)(H,38,45)(H ,39,48)/t15-,20-,21+,25+, 27-,33-/m0/s1; ZFRUGHBQNDDFAE-MWLBPRBSSA-N |
CCCNC(=O)[C@H]1[C@@H]([C@]2(c3cccc(c3NC2 =O)-c4cc(ccc4O)C[C@@H](C(=O)N[C@@H](C(=O )N1)CC(=O)N)NC(=O)C(=O)[C@@H](C)CC)O)O; CCCNC(=O)[CH]1NC(=O)[CH](CC(N)=O)NC(=O)[ CH](Cc2ccc(O)c(c2)c3cccc4c3NC(=O)[C]4(O) [CH]1O)NC(=O)C(=O)[CH](C)CC; CCCNC(=O)[C @@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc 2ccc(O)c(c2)c3cccc4c3NC(=O)[C@@]4(O)[C@H ]1O)NC(=O)C(=O)[C@@H](C)CC; CCCNC(=O)C1C (C2(c3cccc(c3NC2=O)-c4cc(ccc4O)CC(C(=O)N C(C(=O)N1)CC(=O)N)NC(=O)C(=O)C(C)CC)O)O |
TMC-95B |
| 12917 |  A1AHB |
44 | C44 H58 N8 O5 S | InChI=1S/C44H58N8O5S/c1-8 -51-37-12-11-28-19-31(37) 33(40(51)32-20-29(23-45-3 9(32)27(3)56-7)50-16-14-4 9(6)15-17-50)22-44(4,5)25 -57-43(55)34-10-9-13-52(4 8-34)42(54)35(21-38-46-36 (28)24-58-38)47-41(53)30- 18-26(30)2/h11-12,19-20,2 3-24,26-27,30,34-35,48H,8 -10,13-18,21-22,25H2,1-7H 3,(H,47,53)/t26-,27+,30+, 34+,35-/m0/s1; FVICRBSEYSHKFY-MYQJQZSQSA-N |
CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC [N@](N4)C(=O)[C@H](Cc5scc3n5)NC(=O)[C@H] 6C[C@@H]6C)c1c7cc(cnc7[C@H](C)OC)N8CCN(C )CC8; CCn1c2ccc-3cc2c(c1c4cc(cnc4[C@H](C )OC)N5CCN(CC5)C)CC(COC(=O)[C@@H]6CCCN(N6 )C(=O)[C@H](Cc7nc3cs7)NC(=O)[C@H]8C[C@@H ]8C)(C)C; CCn1c2ccc3cc2c(CC(C)(C)COC(=O) [CH]4CCC[N](N4)C(=O)[CH](Cc5scc3n5)NC(=O )[CH]6C[CH]6C)c1c7cc(cnc7[CH](C)OC)N8CCN (C)CC8; CCn1c2ccc-3cc2c(c1c4cc(cnc4C(C)O C)N5CCN(CC5)C)CC(COC(=O)C6CCCN(N6)C(=O)C (Cc7nc3cs7)NC(=O)C8CC8C)(C)C; CN1CCN(CC1 )c1cc(c(nc1)C(C)OC)c1n(CC)c2ccc3cc2c1CC( C)(C)COC(=O)C1CCCN(N1)C(=O)C(Cc1nc3cs1)N C(=O)C1CC1C |
(1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide |
| 12918 |  A1AHC |
5 | C12 H16 N2 O7 | InChI=1S/C12H16N2O7/c13-9 -11(17)10(16)8(5-15)21-12 (9)20-7-3-1-6(2-4-7)14(18 )19/h1-4,8-12,15-17H,5,13 H2/t8-,9-,10+,11-,12+/m1/ s1; ZRNBGANFPXCMFT-ZIQFBCGOSA-N |
c1cc(ccc1[N+](=O)[O-])O[C@@H]2[C@@H]([C@ H]([C@H]([C@H](O2)CO)O)O)N; N[C@@H]1[C@@ H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc2ccc(c c2)[N+]([O-])=O; c1cc(ccc1[N+](=O)[O-])O C2C(C(C(C(O2)CO)O)O)N; N[CH]1[CH](O)[CH] (O)[CH](CO)O[CH]1Oc2ccc(cc2)[N+]([O-])=O ; [O-][N+](=O)c1ccc(cc1)OC1OC(CO)C(O)C(O )C1N |
4-nitrophenyl 2-amino-2-deoxy-alpha-D-galactopyranoside |
| 12919 |  A1AHE |
15 | C22 H18 F2 N4 O5 S | InChI=1S/C22H18F2N4O5S/c1 -12-15-6-5-14(32-21-17(23 )4-3-8-27-21)11-18(15)33- 22(29)16(12)10-13-7-9-26- 20(19(13)24)28-34(30,31)2 5-2/h3-9,11,25H,10H2,1-2H 3,(H,26,28); YQSZJOABXRROQR-UHFFFAOYSA-N |
CNS(=O)(=O)Nc1nccc(CC2=C(C)c3ccc(cc3OC2= O)Oc2ncccc2F)c1F; CC1=C(C(=O)Oc2c1ccc(c2 )Oc3c(cccn3)F)Cc4ccnc(c4F)NS(=O)(=O)NC; CN[S](=O)(=O)Nc1nccc(CC2=C(C)c3ccc(Oc4nc ccc4F)cc3OC2=O)c1F |
N-[3-fluoro-4-({7-[(3-fluoropyridin-2-yl)oxy]-4-methyl-2-oxo-2H-1-benzopyran-3-yl}methyl)pyridin-2-yl]-N'-methylsulfuric diamide |
| 12920 |  A1AHF |
1 | C46 H89 N O8 | InChI=1S/C46H89NO8/c1-3-5 -7-9-11-13-15-17-18-19-20 -21-22-24-26-28-30-32-34- 36-42(50)47-39(38-54-46-4 5(53)44(52)43(51)41(37-48 )55-46)40(49)35-33-31-29- 27-25-23-16-14-12-10-8-6- 4-2/h39,41,43-46,48,51-53 H,3-38H2,1-2H3,(H,47,50)/ t39-,41-,43+,44+,45+,46-/ m0/s1; HKCYWBHIRZDQLD-HMGLXMNBSA-N |
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@H] 1[C@@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)O) C(=O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(= O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCC CCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCCCCCC(=O )NC(COC1C(C(C(C(O1)CO)O)O)O)C(=O)CCCCCCC CCCCCCCC; CCCCCCCCCCCCCCCCCCCCCC(=O)N[CH ](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)C (=O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCCC CCC(=O)N[C@H](CO[C@@H]1O[C@H](CO)[C@@H]( O)[C@@H](O)[C@H]1O)C(=O)CCCCCCCCCCCCCCC |
N-[(2S)-3-oxo-1-(beta-L-talopyranosyloxy)octadecan-2-yl]docosanamide |
| 12921 |  A1AHG |
4 | C24 H17 N3 O7 S3 | InChI=1S/C24H17N3O7S3/c1- 13-2-9-19-20(10-13)35-24( 25-19)14-3-5-16(6-4-14)26 -27-22-21(37(32,33)34)12- 15-11-17(36(29,30)31)7-8- 18(15)23(22)28/h2-12,28H, 1H3,(H,29,30,31)(H,32,33, 34)/b27-26+; QXYINOHLUDLCKU-CYYJNZCTSA-N |
O=S(=O)(O)c1ccc2c(O)c(/N=N/c3ccc(cc3)c3n c4ccc(C)cc4s3)c(cc2c1)S(=O)(=O)O; Cc1ccc 2c(c1)sc(n2)c3ccc(cc3)/N=N/c4c(cc5cc(ccc 5c4O)S(=O)(=O)O)S(=O)(=O)O; Cc1ccc2c(c1) sc(n2)c3ccc(cc3)N=Nc4c(cc5cc(ccc5c4O)S(= O)(=O)O)S(=O)(=O)O; Cc1ccc2nc(sc2c1)c3cc c(cc3)N=Nc4c(O)c5ccc(cc5cc4[S](O)(=O)=O) [S](O)(=O)=O |
4-hydroxy-3-{(E)-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl}naphthalene-2,7-disulfonic acid |
| 12922 |  A1AHH CHEMBL1684954 |
1 | C20 H21 F3 N2 O2 | InChI=1S/C20H21F3N2O2/c1- 13(18-9-8-17(11-24-18)27- 12-20(21,22)23)25-19(26)1 0-14-2-4-15(5-3-14)16-6-7 -16/h2-5,8-9,11,13,16H,6- 7,10,12H2,1H3,(H,25,26)/t 13-/m1/s1; GEYDMBNDOVPFJL-CYBMUJFWSA-N |
C[C@H](c1ccc(cn1)OCC(F)(F)F)NC(=O)Cc2ccc (cc2)C3CC3; C[C@@H](NC(=O)Cc1ccc(cc1)C2C C2)c3ccc(OCC(F)(F)F)cn3; C[CH](NC(=O)Cc1 ccc(cc1)C2CC2)c3ccc(OCC(F)(F)F)cn3; CC(c 1ccc(cn1)OCC(F)(F)F)NC(=O)Cc2ccc(cc2)C3C C3; FC(F)(F)COc1cnc(cc1)C(C)NC(=O)Cc1ccc (cc1)C1CC1 |
2-(4-cyclopropylphenyl)-N-{(1R)-1-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethyl}acetamide |
| 12923 |  A1AHI CHEMBL488817 |
1 | C21 H29 Cl2 F N2 O2 | InChI=1S/C21H29Cl2FN2O2/c 1-20(2)12-15(3-8-28-20)13 -26-6-4-21(24,5-7-26)14-2 5-19(27)16-9-17(22)11-18( 23)10-16/h9-11,15H,3-8,12 -14H2,1-2H3,(H,25,27)/t15 -/m0/s1; DKNDOKIVCXTFHJ-HNNXBMFYSA-N |
CC1(C)C[C@H](CCO1)CN2CCC(F)(CC2)CNC(=O)c 3cc(Cl)cc(Cl)c3; CC1(CC(CCO1)CN2CCC(CC2) (CNC(=O)c3cc(cc(c3)Cl)Cl)F)C; Clc1cc(cc( Cl)c1)C(=O)NCC1(F)CCN(CC1)CC1CC(C)(C)OCC 1; CC1(C)C[CH](CCO1)CN2CCC(F)(CC2)CNC(=O )c3cc(Cl)cc(Cl)c3; CC1(C[C@H](CCO1)CN2CC C(CC2)(CNC(=O)c3cc(cc(c3)Cl)Cl)F)C |
3,5-dichloro-N-[(1-{[(4S)-2,2-dimethyloxan-4-yl]methyl}-4-fluoropiperidin-4-yl)methyl]benzamide |
| 12924 |  A1AHJ CHEMBL1732375 |
1 | C19 H26 Cl2 N2 O | InChI=1S/C19H26Cl2N2O/c1- 19(2,3)4-5-23-10-16-15(17 (16)11-23)9-22-18(24)12-6 -13(20)8-14(21)7-12/h6-8, 15-17H,4-5,9-11H2,1-3H3,( H,22,24)/t15-,16-,17+; GSJIGYLGKSBYBC-OSYLJGHBSA-N |
CC(C)(C)CCN1C[C@@H]2C(CNC(=O)c3cc(Cl)cc( Cl)c3)[C@@H]2C1; Clc1cc(cc(Cl)c1)C(=O)NC C1C2CN(CCC(C)(C)C)CC21; CC(C)(C)CCN1CC2C (C1)C2CNC(=O)c3cc(cc(c3)Cl)Cl; CC(C)(C)C CN1C[C@@H]2[C@H](C1)C2CNC(=O)c3cc(cc(c3) Cl)Cl; CC(C)(C)CCN1C[CH]2C(CNC(=O)c3cc(C l)cc(Cl)c3)[CH]2C1 |
3,5-dichloro-N-{[(1R,5S,6r)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}benzamide |
| 12925 |  A1AHK CHEMBL4217292 DB16241 |
1 | C22 H18 F3 N5 O | InChI=1S/C22H18F3N5O/c23- 22(24,25)21(8-9-21)17-4-1 -15(2-5-17)11-20(31)28-19 -7-10-30(29-19)14-18-6-3- 16(12-26)13-27-18/h1-7,10 ,13H,8-9,11,14H2,(H,28,29 ,31); LSYANGLAZUZYFX-UHFFFAOYSA-N |
FC(F)(F)C1(CC1)c2ccc(CC(=O)Nc3ccn(Cc4ccc (cn4)C#N)n3)cc2; c1cc(ccc1CC(=O)Nc2ccn(n 2)Cc3ccc(cn3)C#N)C4(CC4)C(F)(F)F; FC(F)( F)C1(CC1)c1ccc(cc1)CC(=O)Nc1ccn(Cc2ncc(C #N)cc2)n1 |
N-{1-[(5-cyanopyridin-2-yl)methyl]-1H-pyrazol-3-yl}-2-{4-[1-(trifluoromethyl)cyclopropyl]phenyl}acetamide |
| 12926 |  A1AHL |
1 | C18 H19 Cl N2 O S | InChI=1S/C18H19ClN2OS/c1- 20(18(22)13-19)11-6-12-21 -14-7-2-4-9-16(14)23-17-1 0-5-3-8-15(17)21/h2-5,7-1 0H,6,11-13H2,1H3; DGIQIBHRQRNGPY-UHFFFAOYSA-N |
CN(CCCN1c2ccccc2Sc3ccccc13)C(=O)CCl; ClC C(=O)N(C)CCCN1c2ccccc2Sc2ccccc12; CN(CCC N1c2ccccc2Sc3c1cccc3)C(=O)CCl |
2-chloro-N-methyl-N-[3-(10H-phenothiazin-10-yl)propyl]acetamide |
| 12927 |  A1AHM |
4 | C26 H38 N6 O3 S | InChI=1S/C26H38N6O3S/c1-1 6-13-32(24-19(16)23(27)30 -15-31-24)25-21(34)20(33) 18(35-25)14-36-11-6-5-9-2 8-12-17-8-7-10-29-22(17)2 6(2,3)4/h7-8,10,13,15,18, 20-21,25,28,33-34H,5-6,9, 11-12,14H2,1-4H3,(H2,27,3 0,31)/t18-,20-,21-,25-/m1 /s1; PLCITURFVJNAFH-GUQHISFFSA-N |
Cc1cn(c2c1c(ncn2)N)C3C(C(C(O3)CSCCCCNCc4 cccnc4C(C)(C)C)O)O; Cc1cn(c2c1c(ncn2)N)[ C@H]3[C@@H]([C@@H]([C@H](O3)CSCCCCNCc4cc cnc4C(C)(C)C)O)O; Cc1cn([CH]2O[CH](CSCCC CNCc3cccnc3C(C)(C)C)[CH](O)[CH]2O)c4ncnc (N)c14; CC(C)(C)c1ncccc1CNCCCCSCC1OC(n2c c(C)c3c(N)ncnc32)C(O)C1O; Cc1cn([C@@H]2O [C@H](CSCCCCNCc3cccnc3C(C)(C)C)[C@@H](O) [C@H]2O)c4ncnc(N)c14 |
7-[5-S-(4-{[(2-tert-butylpyridin-3-yl)methyl]amino}butyl)-5-thio-beta-D-ribofuranosyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
| 12928 |  A1AHN |
2 | C33 H50 N9 O22 P3 S2 | InChI=1S/C33H50N9O22P3S2/ c1-33(2,13-60-67(57,58)64 -66(55,56)59-10-18-25(63- 65(52,53)54)24(48)31(62-1 8)42-15-39-21-27(34)37-14 -38-28(21)42)26(49)29(50) 36-5-3-19(45)35-6-8-68-11 -16(44)12-69-20-4-7-41(32 (51)40-20)30-23(47)22(46) 17(9-43)61-30/h4,7,14-15, 17-18,22-26,30-31,43,46-4 9H,3,5-6,8-13H2,1-2H3,(H, 35,45)(H,36,50)(H,55,56)( H,57,58)(H2,34,37,38)(H2, 52,53,54)/t17-,18+,22-,23 +,24+,25-,26+,30+,31+/m0/ s1; XSHNUOJAICKWRY-KAESTEPRSA-N |
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH ]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncn c23)[CH](O)C(=O)NCCC(=O)NCCSCC(=O)CSC4=N C(=O)N(C=C4)[CH]5O[CH](CO)[CH](O)[CH]5O; CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[ C@H]([C@H](O)[C@H]1O[P](O)(O)=O)n2cnc3c( N)ncnc23)[C@H](O)C(=O)NCCC(=O)NCCSCC(=O) CSC4=NC(=O)N(C=C4)[C@@H]5O[C@@H](CO)[C@H ](O)[C@H]5O; OC1C(O)C(CO)OC1N1C=CC(=NC1= O)SCC(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO P(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32 )C(O)C1OP(=O)(O)O; CC(C)(COP(=O)(O)OP(=O )(O)OC[C@@H]1[C@@H]([C@H]([C@@H](O1)n2cn c3c2ncnc3N)O)OP(=O)(O)O)[C@@H](C(=O)NCCC (=O)NCCSCC(=O)CSC4=NC(=O)N(C=C4)[C@H]5[C @@H]([C@H]([C@@H](O5)CO)O)O)O; CC(C)(COP (=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncn c3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(= O)CSC4=NC(=O)N(C=C4)C5C(C(C(O5)CO)O)O)O |
[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{S})-4-[[3-[2-[3-[1-[(2~{R},3~{R},4~{R},5~{S})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanylidene-pyrimidin-4-yl]sulfanyl-2-oxidanylidene-propyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate |
| 12929 |  A1AHO |
4 | C29 H29 N O6 S | InChI=1S/C29H29NO6S/c1-35 -24-14-8-21(9-15-24)30(17 -18-2-3-18)37(33,34)26-16 -25-27(19-4-10-22(31)11-5 -19)28(29(26)36-25)20-6-1 2-23(32)13-7-20/h4-15,18, 25-26,29,31-32H,2-3,16-17 H2,1H3/t25-,26+,29+/m0/s1; VEBABUQGMLEWKT-IWVFXYMLSA-N |
O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O )cc1)N(CC1CC1)c1ccc(OC)cc1; COc1ccc(cc1) N(CC2CC2)[S](=O)(=O)[CH]3C[CH]4O[CH]3C(= C4c5ccc(O)cc5)c6ccc(O)cc6; COc1ccc(cc1)N (CC2CC2)[S](=O)(=O)[C@@H]3C[C@@H]4O[C@H] 3C(=C4c5ccc(O)cc5)c6ccc(O)cc6; COc1ccc(c c1)N(CC2CC2)S(=O)(=O)[C@@H]3C[C@H]4C(=C( [C@@H]3O4)c5ccc(cc5)O)c6ccc(cc6)O; COc1c cc(cc1)N(CC2CC2)S(=O)(=O)C3CC4C(=C(C3O4) c5ccc(cc5)O)c6ccc(cc6)O |
(1S,2R,4S)-N-(cyclopropylmethyl)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide |
| 12930 |  A1AHP |
4 | C29 H34 N8 O2 | InChI=1S/C29H34N8O2/c1-21 -14-24(34-11-8-29(2,19-34 )22-6-4-3-5-7-22)15-26(38 )37(21)13-10-32-28(39)33- 23-17-36(18-23)27-25-16-3 0-20-35(25)12-9-31-27/h3- 7,9,12,14-16,20,23H,8,10- 11,13,17-19H2,1-2H3,(H2,3 2,33,39)/t29-/m0/s1; QTUPWQPJYZPSTC-LJAQVGFWSA-N |
CC1=CC(=CC(=O)N1CCNC(=O)NC2CN(C2)c3c4cnc n4ccn3)N5CC[C@](C5)(C)c6ccccc6; CC1=CC(= CC(=O)N1CCNC(=O)NC2CN(C2)c3nccn4cncc34)N 5CC[C@@](C)(C5)c6ccccc6; CC1=CC(=CC(=O)N 1CCNC(=O)NC2CN(C2)c3nccn4cncc34)N5CC[C]( C)(C5)c6ccccc6; CC1(CCN(C1)C=1C=C(C)N(CC NC(=O)NC2CN(C2)c2nccn3cncc32)C(=O)C=1)c1 ccccc1; CC1=CC(=CC(=O)N1CCNC(=O)NC2CN(C2 )c3c4cncn4ccn3)N5CCC(C5)(C)c6ccccc6 |
N-{1-[(4R)-imidazo[1,5-a]pyrazin-8-yl]azetidin-3-yl}-N'-(2-{6-methyl-4-[(3R)-3-methyl-3-phenylpyrrolidin-1-yl]-2-oxopyridin-1(2H)-yl}ethyl)urea |
| 12931 |  A1AHQ |
2 | C14 H7 F6 N3 O2 S | InChI=1S/C14H7F6N3O2S/c15 -8-2-7(4-23(13(8)25)5-10( 16)17)22-12(24)9-1-6(3-21 )11(26-9)14(18,19)20/h1-2 ,4,10H,5H2,(H,22,24); BBVUKPZENMWLFA-UHFFFAOYSA-N |
c1c(c(sc1C(=O)NC2=CN(C(=O)C(=C2)F)CC(F)F )C(F)(F)F)C#N; N#Cc1cc(sc1C(F)(F)F)C(=O) NC=1C=C(F)C(=O)N(CC(F)F)C=1; FC(F)CN1C=C (NC(=O)c2sc(c(c2)C#N)C(F)(F)F)C=C(F)C1=O |
4-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-1,6-dihydropyridin-3-yl]-5-(trifluoromethyl)thiophene-2-carboxamide |
| 12932 |  A1AHR |
7 | C38 H46 N6 O5 | InChI=1S/C38H46N6O5/c1-24 -4-11-30-21-32(24)43-36(4 7)23-41-34(45)3-2-18-40-3 5(46)20-26-9-16-31(17-10- 26)42-38(49)33(19-25-5-12 -28(30)13-6-25)44-37(48)2 9-14-7-27(22-39)8-15-29/h 4-6,9-13,16-17,21,27,29,3 3H,2-3,7-8,14-15,18-20,22 -23,39H2,1H3,(H,40,46)(H, 41,45)(H,42,49)(H,43,47)( H,44,48)/t27-,29-,33-/m0/ s1; URXDTFSNSIZMCS-GSZYCOFVSA-N |
NCC1CCC(CC1)C(=O)NC1Cc2ccc(cc2)c2cc(NC(= O)CNC(=O)CCCNC(=O)Cc3ccc(cc3)NC1=O)c(C)c c2; Cc1ccc-2cc1NC(=O)CNC(=O)CCCNC(=O)Cc3 ccc(cc3)NC(=O)[C@H](Cc4ccc2cc4)NC(=O)C5C CC(CC5)CN; Cc1ccc2cc1NC(=O)CNC(=O)CCCNC( =O)Cc3ccc(NC(=O)[C@H](Cc4ccc2cc4)NC(=O)[ C@H]5CC[C@H](CN)CC5)cc3; Cc1ccc-2cc1NC(= O)CNC(=O)CCCNC(=O)Cc3ccc(cc3)NC(=O)C(Cc4 ccc2cc4)NC(=O)C5CCC(CC5)CN; Cc1ccc2cc1NC (=O)CNC(=O)CCCNC(=O)Cc3ccc(NC(=O)[CH](Cc 4ccc2cc4)NC(=O)[CH]5CC[CH](CN)CC5)cc3 |
(1r,4S)-4-(aminomethyl)-N-[(24S)-5-methyl-8,11,16,23-tetraoxo-7,10,15,22-tetraazatetracyclo[24.2.2.2~18,21~.1~2,6~]tritriaconta-1(28),2(33),3,5,18,20,26,29,31-nonaen-24-yl]cyclohexane-1-carboxamide |
| 12933 |  A1AHS |
4 | C28 H27 N O6 S | InChI=1S/C28H27NO6S/c1-34 -22-12-13-23-19(15-22)3-2 -14-29(23)36(32,33)25-16- 24-26(17-4-8-20(30)9-5-17 )27(28(25)35-24)18-6-10-2 1(31)11-7-18/h4-13,15,24- 25,28,30-31H,2-3,14,16H2, 1H3/t24-,25+,28+/m0/s1; OHHYVRZRCKOELO-BXTSTYNKSA-N |
COc1ccc2c(c1)CCCN2S(=O)(=O)C3CC4C(=C(C3O 4)c5ccc(cc5)O)c6ccc(cc6)O; O=S(=O)(C1CC2 OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N1CCCc2c c(OC)ccc21; COc1ccc2N(CCCc2c1)[S](=O)(=O )[CH]3C[CH]4O[CH]3C(=C4c5ccc(O)cc5)c6ccc (O)cc6; COc1ccc2c(c1)CCCN2S(=O)(=O)[C@@H ]3C[C@H]4C(=C([C@@H]3O4)c5ccc(cc5)O)c6cc c(cc6)O; COc1ccc2N(CCCc2c1)[S](=O)(=O)[C @@H]3C[C@@H]4O[C@H]3C(=C4c5ccc(O)cc5)c6c cc(O)cc6 |
4,4'-[(1S,4S,5R)-5-(6-methoxy-3,4-dihydroquinoline-1(2H)-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol |
| 12934 |  A1AHU |
4 | C27 H25 N O5 S | InChI=1S/C27H25NO5S/c29-2 0-11-7-18(8-12-20)25-23-1 6-24(27(33-23)26(25)19-9- 13-21(30)14-10-19)34(31,3 2)28-15-3-5-17-4-1-2-6-22 (17)28/h1-2,4,6-14,23-24, 27,29-30H,3,5,15-16H2/t23 -,24+,27+/m0/s1; IPUQEFVHNTWOMD-CLCZQPDDSA-N |
O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O )cc1)N1CCCc2ccccc21; c1ccc2c(c1)CCCN2S(= O)(=O)[C@@H]3C[C@H]4C(=C([C@@H]3O4)c5ccc (cc5)O)c6ccc(cc6)O; Oc1ccc(cc1)C2=C([C@@ H]3O[C@H]2C[C@H]3[S](=O)(=O)N4CCCc5ccccc 45)c6ccc(O)cc6; Oc1ccc(cc1)C2=C([CH]3O[C H]2C[CH]3[S](=O)(=O)N4CCCc5ccccc45)c6ccc (O)cc6; c1ccc2c(c1)CCCN2S(=O)(=O)C3CC4C( =C(C3O4)c5ccc(cc5)O)c6ccc(cc6)O |
4,4'-[(1S,4S,5R)-5-(3,4-dihydroquinoline-1(2H)-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol |
| 12935 |  A1AHV |
4 | C26 H23 N O5 S | InChI=1S/C26H23NO5S/c28-1 9-9-5-17(6-10-19)24-22-15 -23(26(32-22)25(24)18-7-1 1-20(29)12-8-18)33(30,31) 27-14-13-16-3-1-2-4-21(16 )27/h1-12,22-23,26,28-29H ,13-15H2/t22-,23+,26+/m1/ s1; KYRSWTOGJWAWBX-UMFSSWHCSA-N |
Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O) (=O)N4CCc5ccccc45)c6ccc(O)cc6; c1ccc2c(c 1)CCN2S(=O)(=O)[C@H]3C[C@@H]4C(=C([C@H]3 O4)c5ccc(cc5)O)c6ccc(cc6)O; Oc1ccc(cc1)C 2=C([C@H]3O[C@@H]2C[C@@H]3[S](=O)(=O)N4C Cc5ccccc45)c6ccc(O)cc6; c1ccc2c(c1)CCN2S (=O)(=O)C3CC4C(=C(C3O4)c5ccc(cc5)O)c6ccc (cc6)O; O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1 )c1ccc(O)cc1)N1CCc2ccccc21 |
4,4'-[(1R,4R,5S)-5-(2,3-dihydro-1H-indole-1-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol |
| 12936 |  A1AHW |
4 | C27 H27 N O7 S | InChI=1S/C27H27NO7S/c1-34 -22-12-6-19(7-13-22)28(14 -15-29)36(32,33)24-16-23- 25(17-2-8-20(30)9-3-17)26 (27(24)35-23)18-4-10-21(3 1)11-5-18/h2-13,23-24,27, 29-31H,14-16H2,1H3/t23-,2 4+,27+/m0/s1; AMFVUJIAKGOGTL-CLCZQPDDSA-N |
COc1ccc(cc1)N(CCO)S(=O)(=O)C2CC3C(=C(C2O 3)c4ccc(cc4)O)c5ccc(cc5)O; COc1ccc(cc1)N (CCO)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4 ccc(O)cc4)c5ccc(O)cc5; O=S(=O)(C1CC2OC1C (=C2c1ccc(O)cc1)c1ccc(O)cc1)N(CCO)c1ccc( OC)cc1; COc1ccc(cc1)N(CCO)S(=O)(=O)[C@@H ]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5cc c(cc5)O; COc1ccc(cc1)N(CCO)[S](=O)(=O)[C @@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5c cc(O)cc5 |
(1S,2R,4S)-N-(2-hydroxyethyl)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide |
| 12937 |  A1AHX |
4 | C29 H30 F N O6 S | InChI=1S/C29H30FNO6S/c1-2 9(2,30)17-31(20-8-14-23(3 6-3)15-9-20)38(34,35)25-1 6-24-26(18-4-10-21(32)11- 5-18)27(28(25)37-24)19-6- 12-22(33)13-7-19/h4-15,24 -25,28,32-33H,16-17H2,1-3 H3/t24-,25+,28+/m0/s1; MPFDWBAASSRQPT-BXTSTYNKSA-N |
CC(C)(CN(c1ccc(cc1)OC)S(=O)(=O)C2CC3C(=C (C2O3)c4ccc(cc4)O)c5ccc(cc5)O)F; O=S(=O) (C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N( CC(C)(C)F)c1ccc(OC)cc1; CC(C)(CN(c1ccc(c c1)OC)S(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H] 2O3)c4ccc(cc4)O)c5ccc(cc5)O)F; COc1ccc(c c1)N(CC(C)(C)F)[S](=O)(=O)[CH]2C[CH]3O[C H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5; COc1ccc (cc1)N(CC(C)(C)F)[S](=O)(=O)[C@@H]2C[C@@ H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5 |
(1S,2R,4S)-N-(2-fluoro-2-methylpropyl)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide |
| 12938 |  A1AHY |
1 | C31 H33 N O6 S | InChI=1S/C31H33NO6S/c1-37 -26-17-11-23(12-18-26)32( 22-5-3-2-4-6-22)39(35,36) 28-19-27-29(20-7-13-24(33 )14-8-20)30(31(28)38-27)2 1-9-15-25(34)16-10-21/h7- 18,22,27-28,31,33-34H,2-6 ,19H2,1H3/t27-,28+,31+/m1 /s1; RPRGKRWEFAPSPF-XHWIWGEHSA-N |
COc1ccc(cc1)N(C2CCCCC2)[S](=O)(=O)[C@H]3 C[C@H]4O[C@@H]3C(=C4c5ccc(O)cc5)c6ccc(O) cc6; COc1ccc(cc1)N(C2CCCCC2)[S](=O)(=O)[ CH]3C[CH]4O[CH]3C(=C4c5ccc(O)cc5)c6ccc(O )cc6; O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c 1ccc(O)cc1)N(c1ccc(OC)cc1)C1CCCCC1; COc1 ccc(cc1)N(C2CCCCC2)S(=O)(=O)[C@H]3C[C@@H ]4C(=C([C@H]3O4)c5ccc(cc5)O)c6ccc(cc6)O; COc1ccc(cc1)N(C2CCCCC2)S(=O)(=O)C3CC4C( =C(C3O4)c5ccc(cc5)O)c6ccc(cc6)O |
(1R,2S,4R)-N-cyclohexyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide |
| 12939 |  A1AHZ |
3 | C31 H33 N O6 S | InChI=1S/C31H33NO6S/c1-37 -26-17-11-23(12-18-26)32( 22-5-3-2-4-6-22)39(35,36) 28-19-27-29(20-7-13-24(33 )14-8-20)30(31(28)38-27)2 1-9-15-25(34)16-10-21/h7- 18,22,27-28,31,33-34H,2-6 ,19H2,1H3/t27-,28+,31+/m0 /s1; RPRGKRWEFAPSPF-WTNLLYQRSA-N |
COc1ccc(cc1)N(C2CCCCC2)[S](=O)(=O)[C@@H] 3C[C@@H]4O[C@H]3C(=C4c5ccc(O)cc5)c6ccc(O )cc6; COc1ccc(cc1)N(C2CCCCC2)S(=O)(=O)[C @@H]3C[C@H]4C(=C([C@@H]3O4)c5ccc(cc5)O)c 6ccc(cc6)O; COc1ccc(cc1)N(C2CCCCC2)[S](= O)(=O)[CH]3C[CH]4O[CH]3C(=C4c5ccc(O)cc5) c6ccc(O)cc6; O=S(=O)(C1CC2OC1C(=C2c1ccc( O)cc1)c1ccc(O)cc1)N(c1ccc(OC)cc1)C1CCCCC 1; COc1ccc(cc1)N(C2CCCCC2)S(=O)(=O)C3CC4 C(=C(C3O4)c5ccc(cc5)O)c6ccc(cc6)O |
(1S,2R,4S)-N-cyclohexyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide |
| 12940 |  A1AI0 |
4 | C31 H35 Cl F2 N2 O2 | InChI=1S/C31H35ClF2N2O2/c 32-30-23(7-5-10-29(30)37) 19-36(22-31(15-3-4-16-31) 27-8-1-2-9-28(27)34)24-11 -13-25(14-12-24)38-26-20- 35(21-26)18-6-17-33/h1-2, 5,7-14,26,37H,3-4,6,15-22 H2; IQQNTEIXXROPQR-UHFFFAOYSA-N |
c1ccc(c(c1)C2(CCCC2)CN(Cc3cccc(c3Cl)O)c4 ccc(cc4)OC5CN(C5)CCCF)F; Oc1cccc(CN(CC2( CCCC2)c3ccccc3F)c4ccc(OC5CN(CCCF)C5)cc4) c1Cl; FCCCN1CC(Oc2ccc(cc2)N(Cc2cccc(O)c2 Cl)CC2(CCCC2)c2ccccc2F)C1 |
2-chloro-3-{[{[1-(2-fluorophenyl)cyclopentyl]methyl}(4-{[1-(3-fluoropropyl)azetidin-3-yl]oxy}phenyl)amino]methyl}phenol |
| 12941 |  A1AI1 |
2 | C46 H75 N7 O13 | InChI=1S/C46H75N7O13/c1-2 -3-4-5-6-7-8-9-10-11-12-1 3-14-21-33(54)51-31(20-15 -16-23-47)42(60)50-28-30- 19-17-18-29(25-30)27-49-3 5(44(61)62)40(66-45-39(59 )36(56)32(26-48)64-45)41- 37(57)38(58)43(65-41)53-2 4-22-34(55)52-46(53)63/h1 7-19,22,24-25,31-32,35-41 ,43,45,49,56-59H,2-16,20- 21,23,26-28,47-48H2,1H3,( H,50,60)(H,51,54)(H,61,62 )(H,52,55,63)/t31-,32+,35 -,36+,37-,38+,39+,40-,41- ,43+,45-/m0/s1; QOXTVOOYHAUVQY-YCVAMTARSA-N |
CCCCCCCCCCCCCCCC(=O)N[CH](CCCCN)C(=O)NCc 1cccc(CN[CH]([CH](O[CH]2O[CH](CN)[CH](O) [CH]2O)[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(= O)NC4=O)C(O)=O)c1; CCCCCCCCCCCCCCCC(=O)N [C@@H](CCCCN)C(=O)NCc1cccc(c1)CN[C@@H]([ C@@H]([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C C(=O)NC3=O)O)O)O[C@H]4[C@@H]([C@@H]([C@H ](O4)CN)O)O)C(=O)O; CCCCCCCCCCCCCCCC(=O) N[C@@H](CCCCN)C(=O)NCc1cccc(CN[C@@H]([C@ H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C @H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC 4=O)C(O)=O)c1; CCCCCCCCCCCCCCCC(=O)NC(CC CCN)C(=O)NCc1cccc(c1)CNC(C(OC1OC(CN)C(O) C1O)C1OC(N2C=CC(=O)NC2=O)C(O)C1O)C(=O)O; CCCCCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)NCc1c ccc(c1)CNC(C(C2C(C(C(O2)N3C=CC(=O)NC3=O) O)O)OC4C(C(C(O4)CN)O)O)C(=O)O |
(2~{S},3~{S})-3-[(2~{S},3~{R},4~{S},5~{R})-5-(aminomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-2-[[3-[[[(2~{S})-6-azanyl-2-(hexadecanoylamino)hexanoyl]amino]methyl]phenyl]methylamino]-3-[(2~{S},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]propanoic acid |
| 12942 |  A1AI2 |
2 | C46 H75 N9 O13 | InChI=1S/C46H75N9O13/c1-2 -3-4-5-6-7-8-9-10-11-12-1 3-14-17-32(56)53-30(16-15 -23-50-45(48)49)41(62)52- 27-29-20-18-28(19-21-29)2 6-51-34(43(63)64)39(68-44 -38(61)35(58)31(25-47)66- 44)40-36(59)37(60)42(67-4 0)55-24-22-33(57)54-46(55 )65/h18-22,24,30-31,34-40 ,42,44,51,58-61H,2-17,23, 25-27,47H2,1H3,(H,52,62)( H,53,56)(H,63,64)(H4,48,4 9,50)(H,54,57,65)/t30-,31 +,34-,35+,36-,37+,38+,39- ,40-,42+,44-/m0/s1; GXLIRXIWCOLNIY-DZHYAEAPSA-N |
CCCCCCCCCCCCCCCC(=O)N[CH](CCCNC(N)=N)C(= O)NCc1ccc(CN[CH]([CH](O[CH]2O[CH](CN)[CH ](O)[CH]2O)[CH]3O[CH]([CH](O)[CH]3O)N4C= CC(=O)NC4=O)C(O)=O)cc1; [H]/N=C(\N)/NCCC [C@@H](C(=O)NCc1ccc(cc1)CN[C@@H]([C@@H]( [C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)N C3=O)O)O)O[C@H]4[C@@H]([C@@H]([C@H](O4)C N)O)O)C(=O)O)NC(=O)CCCCCCCCCCCCCCC; CCCC CCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O) NCc1ccc(CN[C@@H]([C@H](O[C@@H]2O[C@H](CN )[C@@H](O)[C@H]2O)[C@H]3O[C@H]([C@H](O)[ C@@H]3O)N4C=CC(=O)NC4=O)C(O)=O)cc1; N=C( N)NCCCC(NC(=O)CCCCCCCCCCCCCCC)C(=O)NCc1c cc(cc1)CNC(C(OC1OC(CN)C(O)C1O)C1OC(N2C=C C(=O)NC2=O)C(O)C1O)C(=O)O; CCCCCCCCCCCCC CCC(=O)NC(CCCNC(=N)N)C(=O)NCc1ccc(cc1)CN C(C(C2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)OC4C( C(C(O4)CN)O)O)C(=O)O |
(2~{S},3~{S})-3-[(2~{S},3~{R},4~{S},5~{R})-5-(aminomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3-[(2~{S},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]-2-[[4-[[[(2~{S})-5-carbamimidamido-2-(hexadecanoylamino)pentanoyl]amino]methyl]phenyl]methylamino]propanoic acid |
| 12943 |  A1AI3 |
3 | C12 H23 N O4 | InChI=1S/C12H23NO4/c1-2-3 -4-5-6-7-11(15)13-10(8-9- 14)12(16)17/h10,14H,2-9H2 ,1H3,(H,13,15)(H,16,17)/t 10-/m0/s1; DFDLFCATYPBJHB-JTQLQIEISA-N |
OC(=O)C(NC(=O)CCCCCCC)CCO; CCCCCCCC(=O)N C(CCO)C(=O)O; CCCCCCCC(=O)N[C@@H](CCO)C( =O)O; CCCCCCCC(=O)N[CH](CCO)C(O)=O; CCCC CCCC(=O)N[C@@H](CCO)C(O)=O |
N-octanoyl-L-homoserine |
| 12944 |  A1AI4 |
2 | C26 H23 F3 N4 O2 | InChI=1S/C26H23F3N4O2/c1- 24(2,15-30)19-10-11-20-21 (13-19)33(14-17-5-4-12-31 -22(17)32-20)23(34)16-6-8 -18(9-7-16)25(3,35)26(27, 28)29/h4-13,35H,14H2,1-3H 3,(H,31,32)/t25-/m0/s1; ARTKCJPBKAKQRY-VWLOTQADSA-N |
CC(C)(C#N)c1ccc2c(c1)N(Cc3cccnc3N2)C(=O) c4ccc(cc4)C(C)(C(F)(F)F)O; FC(F)(F)C(C)( O)c1ccc(cc1)C(=O)N1Cc2cccnc2Nc2ccc(cc21) C(C)(C)C#N; CC(C)(C#N)c1ccc2Nc3ncccc3CN( C(=O)c4ccc(cc4)[C](C)(O)C(F)(F)F)c2c1; C C(C)(C#N)c1ccc2Nc3ncccc3CN(C(=O)c4ccc(cc 4)[C@](C)(O)C(F)(F)F)c2c1; C[C@](c1ccc(c c1)C(=O)N2Cc3cccnc3Nc4c2cc(cc4)C(C)(C)C# N)(C(F)(F)F)O |
2-methyl-2-(6-{4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl}-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-8-yl)propanenitrile |
| 12945 |  A1AI5 |
1 | C9 H7 Cl N4 O | InChI=1S/C9H7ClN4O/c10-7- 3-1-2-6(4-7)8(15)5-9-11-1 3-14-12-9/h1-4H,5H2,(H,11 ,12,13,14); ABPAVOQJRPASKZ-UHFFFAOYSA-N |
Clc1cccc(c1)C(=O)Cc2n[nH]nn2; c1cc(cc(c1 )Cl)C(=O)Cc2n[nH]nn2; O=C(Cc1n[NH]nn1)c1 cccc(Cl)c1 |
1-(3-chlorophenyl)-2-(2H-tetrazol-5-yl)ethan-1-one |
| 12946 |  A1AI6 CHEMBL5442624 |
1 | C16 H16 N6 O2 | InChI=1S/C16H16N6O2/c1-22 -5-6-24-13-4-2-3-12(14(13 )22)20-16(23)19-11-7-10-8 -18-21-15(10)17-9-11/h2-4 ,7-9H,5-6H2,1H3,(H,17,18, 21)(H2,19,20,23); WLZQKSBJGIMOOB-UHFFFAOYSA-N |
CN1CCOc2cccc(NC(=O)Nc3cnc4[nH]ncc4c3)c12 ; CN1CCOc2c1c(ccc2)NC(=O)Nc3cc4cn[nH]c4n c3; O=C(Nc1cc2cn[NH]c2nc1)Nc1cccc2OCCN(C )c21 |
N-(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-yl)-N'-(1H-pyrazolo[3,4-b]pyridin-5-yl)urea |
| 12947 |  A1AI7 CHEMBL5442418 |
1 | C11 H15 N5 O2 S | InChI=1S/C11H15N5O2S/c17- 19(18)3-1-2-8(6-19)4-12-1 0-9-5-15-16-11(9)14-7-13- 10/h5,7-8H,1-4,6H2,(H2,12 ,13,14,15,16)/t8-/m0/s1; NIEGNBSQCXGIRB-QMMMGPOBSA-N |
O=[S]1(=O)CCC[C@@H](CNc2ncnc3[nH]ncc23)C 1; O=S1(=O)CCCC(CNc2ncnc3[NH]ncc32)C1; O =[S]1(=O)CCC[CH](CNc2ncnc3[nH]ncc23)C1; c1c2c([nH]n1)ncnc2NCC3CCCS(=O)(=O)C3; c1 c2c([nH]n1)ncnc2NC[C@@H]3CCCS(=O)(=O)C3 |
(3S)-3-{[(1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thiane-1,1-dione |
| 12948 |  A1AI8 CHEMBL5441561 |
1 | C12 H16 N4 O | InChI=1S/C12H16N4O/c1-8(9 -3-5-17-6-9)16-12-10-2-4- 13-11(10)14-7-15-12/h2,4, 7-9H,3,5-6H2,1H3,(H2,13,1 4,15,16)/t8-,9+/m1/s1; ZNTSCEDVMSQTAB-BDAKNGLRSA-N |
CC(Nc1ncnc2[NH]ccc12)C1CCOC1; CC(C1CCOC1 )Nc2c3cc[nH]c3ncn2; C[C@@H](Nc1ncnc2[nH] ccc12)[C@@H]3CCOC3; C[C@H]([C@@H]1CCOC1) Nc2c3cc[nH]c3ncn2; C[CH](Nc1ncnc2[nH]ccc 12)[CH]3CCOC3 |
N-{(1R)-1-[(3R)-oxolan-3-yl]ethyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
| 12949 |  A1AI9 |
1 | C21 H21 F2 N3 O4 | InChI=1S/C21H21F2N3O4/c22 -19(23)14-3-1-2-13(10-14) 17(11-18(27)28)26-20(29)1 2-4-6-15(7-5-12)24-21(30) 25-16-8-9-16/h1-7,10,16-1 7,19H,8-9,11H2,(H,26,29)( H,27,28)(H2,24,25,30)/t17 -/m1/s1; VCEKLDMXZWNVBN-QGZVFWFLSA-N |
c1cc(cc(c1)C(F)F)[C@H](CC(=O)O)NC(=O)c2c cc(cc2)NC(=O)NC3CC3; OC(=O)C[CH](NC(=O)c 1ccc(NC(=O)NC2CC2)cc1)c3cccc(c3)C(F)F; O =C(Nc1ccc(cc1)C(=O)NC(CC(=O)O)c1cccc(c1) C(F)F)NC1CC1; OC(=O)C[C@H](NC(=O)c1ccc(N C(=O)NC2CC2)cc1)c3cccc(c3)C(F)F; c1cc(cc (c1)C(F)F)C(CC(=O)O)NC(=O)c2ccc(cc2)NC(= O)NC3CC3 |
(3R)-3-[4-(cyclopropylcarbamamido)benzamido]-3-[3-(difluoromethyl)phenyl]propanoic acid |
| 12950 |  A1AIA CHEMBL856 DB00794 |
32 | C12 H14 N2 O2 | InChI=1S/C12H14N2O2/c1-2- 12(9-6-4-3-5-7-9)10(15)13 -8-14-11(12)16/h3-7H,2,8H 2,1H3,(H,13,15)(H,14,16); DQMZLTXERSFNPB-UHFFFAOYSA-N |
CCC1(C(=O)NCNC1=O)c2ccccc2; CCC1(C(=O)NC NC1=O)c1ccccc1 |
primidone; 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione |
| 12951 |  A1AIB |
28 | C21 H21 N3 O2 | InChI=1S/C21H21N3O2/c1-15 -14-19(23-26-15)22-21(25) 20(17-9-3-2-4-10-17)24-13 -7-11-16-8-5-6-12-18(16)2 4/h2-6,8-10,12,14,20H,7,1 1,13H2,1H3,(H,22,23,25)/t 20-/m0/s1; KSEXDSJYVSEVGF-FQEVSTJZSA-N |
Cc1cc(no1)NC(=O)[C@H](c2ccccc2)N3CCCc4c3 cccc4; Cc1onc(NC(=O)[CH](N2CCCc3ccccc23) c4ccccc4)c1; Cc1onc(NC(=O)[C@@H](N2CCCc3 ccccc23)c4ccccc4)c1; Cc1cc(no1)NC(=O)C(c 2ccccc2)N3CCCc4c3cccc4; Cc1cc(NC(=O)C(c2 ccccc2)N2CCCc3ccccc32)no1 |
(2S)-2-(3,4-dihydroquinolin-1(2H)-yl)-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide |
| 12952 |  A1AIC |
1 | C25 H28 N4 O2 | InChI=1S/C25H28N4O2/c1-18 (2)31-21-9-7-19(8-10-21)1 5-27-24-6-4-5-23-22(11-12 -26-25(23)24)20-16-28-29( 17-20)13-14-30-3/h4-12,16 -18,27H,13-15H2,1-3H3; VNUCWASRIWPIJH-UHFFFAOYSA-N |
COCCn1cc(cn1)c2ccnc3c(NCc4ccc(OC(C)C)cc4 )cccc23; CC(C)Oc1ccc(cc1)CNc2cccc3c2nccc 3c4cnn(c4)CCOC; COCCn1cc(cn1)c1ccnc2c1cc cc2NCc1ccc(OC(C)C)cc1 |
(4M)-4-[1-(2-methoxyethyl)-1H-pyrazol-4-yl]-N-({4-[(propan-2-yl)oxy]phenyl}methyl)quinolin-8-amine |
| 12953 |  A1AIE |
1 | C24 H23 N3 O2 S | InChI=1S/C24H23N3O2S/c1-1 5(2)29-17-8-6-16(7-9-17)2 4(28)27-21-5-3-4-20-19(12 -13-26-23(20)21)22-11-10- 18(14-25)30-22/h3-13,15H, 14,25H2,1-2H3,(H,27,28); ZHPRIQJGWCNUFC-UHFFFAOYSA-N |
NCc1ccc(s1)c1ccnc2c1cccc2NC(=O)c1ccc(OC( C)C)cc1; CC(C)Oc1ccc(cc1)C(=O)Nc2cccc3c2 nccc3c4ccc(s4)CN; CC(C)Oc1ccc(cc1)C(=O)N c2cccc3c(ccnc23)c4sc(CN)cc4 |
N-{(4M)-4-[5-(aminomethyl)thiophen-2-yl]quinolin-8-yl}-4-[(propan-2-yl)oxy]benzamide |
| 12954 |  A1AIF |
1 | C25 H22 N4 O | InChI=1S/C25H22N4O/c1-17( 2)30-21-10-6-18(7-11-21)1 5-29-24-5-3-4-23-22(12-13 -27-25(23)24)19-8-9-20(14 -26)28-16-19/h3-13,16-17, 29H,15H2,1-2H3; XKGFZUSEGLYHKC-UHFFFAOYSA-N |
CC(C)Oc1ccc(CNc2cccc3c(ccnc23)c4ccc(nc4) C#N)cc1; CC(C)Oc1ccc(cc1)CNc2cccc3c2nccc 3c4ccc(nc4)C#N; N#Cc1ccc(cn1)c1ccnc2c1cc cc2NCc1ccc(OC(C)C)cc1 |
(5M)-5-{8-[({4-[(propan-2-yl)oxy]phenyl}methyl)amino]quinolin-4-yl}pyridine-2-carbonitrile |
| 12955 |  A1AIG |
1 | C24 H21 F3 N4 O2 | InChI=1S/C24H21F3N4O2/c1- 15(2)33-18-8-6-16(7-9-18) 23(32)30-21-5-3-4-20-19(1 0-11-28-22(20)21)17-12-29 -31(13-17)14-24(25,26)27/ h3-13,15H,14H2,1-2H3,(H,3 0,32); BYJFUIUIQRINQL-UHFFFAOYSA-N |
FC(F)(F)Cn1cc(cn1)c1ccnc2c1cccc2NC(=O)c1 ccc(OC(C)C)cc1; CC(C)Oc1ccc(cc1)C(=O)Nc2 cccc3c2nccc3c4cnn(c4)CC(F)(F)F; CC(C)Oc1 ccc(cc1)C(=O)Nc2cccc3c(ccnc23)c4cnn(CC(F )(F)F)c4 |
4-[(propan-2-yl)oxy]-N-{(4M)-4-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]quinolin-8-yl}benzamide |
| 12956 |  A1AIH |
2 | C31 H44 N2 O8 S | InChI=1S/C31H44N2O8S/c1-2 1(2)19-33(42(36,37)25-14- 12-24(38-4)13-15-25)20-27 (34)26(18-23-9-6-5-7-10-2 3)32-31(35)41-29-17-22(3) 40-30(29)28-11-8-16-39-28 /h5-7,9-10,12-15,21-22,26 -30,34H,8,11,16-20H2,1-4H 3,(H,32,35)/t22-,26+,27-, 28+,29+,30+/m1/s1; HNDYYNUFXXLWEK-LDAKCSIQSA-N |
CC1CC(C(O1)C2CCCO2)OC(=O)NC(Cc3ccccc3)C( CN(CC(C)C)S(=O)(=O)c4ccc(cc4)OC)O; COc1c cc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@ H](Cc2ccccc2)NC(=O)O[C@H]3C[C@@H](C)O[C@ H]3[C@@H]4CCCO4; C[C@@H]1C[C@@H]([C@@H]( O1)[C@@H]2CCCO2)OC(=O)N[C@@H](Cc3ccccc3) [C@@H](CN(CC(C)C)S(=O)(=O)c4ccc(cc4)OC)O ; COc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(C c1ccccc1)NC(=O)OC1CC(C)OC1C1OCCC1; COc1c cc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH]( Cc2ccccc2)NC(=O)O[CH]3C[CH](C)O[CH]3[CH] 4CCCO4 |
2,5:6,9-dianhydro-1,3,7,8-tetradeoxy-4-O-({(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamoyl)-L-gluco-nonitol |
| 12957 |  A1AIJ CHEMBL3707347 DB11873 |
5 | C20 H16 N2 O2 S | InChI=1S/C20H16N2O2S/c1-2 0(2,19(23)24)25-18-9-10-2 2-12-17(18)16-8-7-13(11-2 1)14-5-3-4-6-15(14)16/h3- 10,12H,1-2H3,(H,23,24); YYBOLPLTQDKXPM-UHFFFAOYSA-N |
O=C(O)C(C)(C)Sc1ccncc1c1ccc(C#N)c2ccccc1 2; CC(C)(C(=O)O)Sc1ccncc1c2ccc(c3c2cccc3 )C#N; CC(C)(Sc1ccncc1c2ccc(C#N)c3ccccc23 )C(O)=O |
verinurad; 2-{[(3P)-3-(4-cyanonaphthalen-1-yl)pyridin-4-yl]sulfanyl}-2-methylpropanoic acid |
| 12958 |  A1AIK CHEMBL4594446 DB16145 |
2 | C14 H9 Cl2 N O4 S | InChI=1S/C14H9Cl2NO4S/c15 -9-5-8(6-10(16)13(9)18)14 (19)17-7-22(20,21)12-4-2- 1-3-11(12)17/h1-6,18H,7H2; VOFLAIHEELWYGO-UHFFFAOYSA-N |
Oc1c(Cl)cc(cc1Cl)C(=O)N2C[S](=O)(=O)c3cc ccc23; Clc1cc(cc(Cl)c1O)C(=O)N1CS(=O)(=O )c2ccccc21; c1ccc2c(c1)N(CS2(=O)=O)C(=O) c3cc(c(c(c3)Cl)O)Cl |
dotinurad; 3-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1H-1lambda~6~,3-benzothiazole-1,1-dione |
| 12959 |  A1AIL CHEMBL2105720 DB11560 |
4 | C17 H14 Br N3 O2 S | InChI=1S/C17H14BrN3O2S/c1 8-16-19-20-17(24-9-15(22) 23)21(16)14-8-7-11(10-5-6 -10)12-3-1-2-4-13(12)14/h 1-4,7-8,10H,5-6,9H2,(H,22 ,23); FGQFOYHRJSUHMR-UHFFFAOYSA-N |
OC(=O)CSc1nnc(Br)n1c2ccc(C3CC3)c4ccccc24 ; c1ccc2c(c1)c(ccc2n3c(nnc3Br)SCC(=O)O)C 4CC4; O=C(O)CSc1nnc(Br)n1c1ccc(C2CC2)c2c cccc12 |
lesinurad; {[(4M)-5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid |
| 12960 |  A1AIM |
2 | C24 H17 F N2 O7 S | InChI=1S/C24H17FN2O7S/c25 -35(32,33)34-20-11-15(23( 29)27-12-14-5-2-1-3-6-14) 9-10-16(20)17-7-4-8-18-21 (17)26-13-19(22(18)28)24( 30)31/h1-11,13H,12H2,(H,2 6,28)(H,27,29)(H,30,31); OZKSCFDEHDSVKF-UHFFFAOYSA-N |
c1ccc(cc1)CNC(=O)c2ccc(c(c2)OS(=O)(=O)F) c3cccc4c3NC=C(C4=O)C(=O)O; OC(=O)C1=CNc2 c(cccc2c3ccc(cc3O[S](F)(=O)=O)C(=O)NCc4c cccc4)C1=O; FS(=O)(=O)Oc1cc(ccc1c1cccc2c 1NC=C(C2=O)C(=O)O)C(=O)NCc1ccccc1 |
(8M)-8-{4-(benzylcarbamoyl)-2-[(fluorosulfonyl)oxy]phenyl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid |
| 12961 |  A1AIN |
2 | C15 H18 N4 O | InChI=1S/C15H18N4O/c20-14 (10-15-16-18-19-17-15)13- 8-6-12(7-9-13)11-4-2-1-3- 5-11/h6-9,11H,1-5,10H2,(H ,16,17,18,19); QFOODMQRTJUYEB-UHFFFAOYSA-N |
c1cc(ccc1C2CCCCC2)C(=O)Cc3n[nH]nn3; O=C( Cc1n[nH]nn1)c2ccc(cc2)C3CCCCC3; O=C(Cc1n [NH]nn1)c1ccc(cc1)C1CCCCC1 |
1-(4-cyclohexylphenyl)-2-(2H-tetrazol-5-yl)ethan-1-one |
| 12962 |  A1AIO |
16 | C6 H12 O6 | InChI=1S/C6H12O6/c7-1-2(8 )5-3(9)4(10)6(11)12-5/h2- 11H,1H2/t2-,3-,4-,5-,6-/m 0/s1; AVVWPBAENSWJCB-RUTHBDMASA-N |
C(C(C1C(C(C(O1)O)O)O)O)O; OC[CH](O)[CH]1 O[CH](O)[CH](O)[CH]1O; OC1C(OC(O)C1O)C(O )CO; OC[C@H](O)[C@@H]1O[C@H](O)[C@@H](O) [C@@H]1O; C([C@@H]([C@H]1[C@H]([C@@H](C( O1)O)O)O)O)O |
beta-L-glucofuranose |
| 12963 |  A1AIP CHEMBL5441395 |
1 | C24 H28 N6 O2 S | InChI=1S/C24H28N6O2S/c1-1 4(2)22(17-8-7-16-6-5-9-33 (31,32)21(16)10-17)28-24- 18-11-20(27-23(18)25-13-2 6-24)19-12-30(4)29-15(19) 3/h7-8,10-14,22H,5-6,9H2, 1-4H3,(H2,25,26,27,28)/t2 2-/m0/s1; VILWAZRPFRUPAE-QFIPXVFZSA-N |
CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cn(C)nc3 C)c4ccc5CCC[S](=O)(=O)c5c4; Cn1cc(c(C)n1 )c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O) c2c1)C(C)C; Cc1c(cn(n1)C)c2cc3c([nH]2)nc nc3N[C@H](c4ccc5c(c4)S(=O)(=O)CCC5)C(C)C ; Cc1c(cn(n1)C)c2cc3c([nH]2)ncnc3NC(c4cc c5c(c4)S(=O)(=O)CCC5)C(C)C; CC(C)[CH](Nc 1ncnc2[nH]c(cc12)c3cn(C)nc3C)c4ccc5CCC[S ](=O)(=O)c5c4 |
7-[(1S)-1-{[(6P)-6-(1,3-dimethyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione |
| 12964 |  A1AIR |
2 | C34 H32 F2 N6 O3 S | InChI=1S/C34H32F2N6O3S/c1 -5-29(43)41-9-10-42-27(19 (41)2)17-25(39-42)33-31(3 0-24(36)15-22(35)16-28(30 )45-12-11-44-4)34-23(8-13 -46-34)32(38-33)20-6-7-26 -21(14-20)18-37-40(26)3/h 6-8,13-19H,5,9-12H2,1-4H3 /t19-/m1/s1; HJERNIUFXRDZFD-LJQANCHMSA-N |
CCC(=O)N1CCn2nc(cc2[C@H]1C)c3nc(c4ccc5n( C)ncc5c4)c6ccsc6c3c7c(F)cc(F)cc7OCCOC; C CC(=O)N1CCn2nc(cc2C1C)c1nc(c2ccsc2c1c1c( F)cc(F)cc1OCCOC)c1ccc2n(C)ncc2c1; CCC(=O )N1CCn2c(cc(n2)c3c(c4c(ccs4)c(n3)c5ccc6c (c5)cnn6C)c7c(cc(cc7F)F)OCCOC)C1C; CCC(= O)N1CCn2c(cc(n2)c3c(c4c(ccs4)c(n3)c5ccc6 c(c5)cnn6C)c7c(cc(cc7F)F)OCCOC)[C@H]1C; CCC(=O)N1CCn2nc(cc2[CH]1C)c3nc(c4ccc5n(C )ncc5c4)c6ccsc6c3c7c(F)cc(F)cc7OCCOC |
1-[(4R,8R)-2-[(4M,7P)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methyl-1H-indazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]propan-1-one |
| 12965 |  A1AIS |
4 | C41 H79 O13 P | InChI=1S/C41H79O13P/c1-3- 5-7-9-11-13-15-17-19-21-2 3-25-27-29-34(42)51-31-33 (32-52-55(49,50)54-41-39( 47)37(45)36(44)38(46)40(4 1)48)53-35(43)30-28-26-24 -22-20-18-16-14-12-10-8-6 -4-2/h33,36-41,44-48H,3-3 2H2,1-2H3,(H,49,50)/t33-, 36-,37-,38-,39+,40-,41-/m 1/s1; IBUKXRINTKQBRQ-ZKEAXKCJSA-N |
CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O [CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O) OC(=O)CCCCCCCCCCCCCCC; OP(=O)(OC1C(O)C(O )C(O)C(O)C1O)OCC(COC(=O)CCCCCCCCCCCCCCC) OC(=O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC( =O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O) OC(=O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC( =O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@@H](C( [C@H]([C@@H]1O)O)O)O)O)OC(=O)CCCCCCCCCCC CCCC; CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]( O)(=O)O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@ @H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC |
(2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dihexadecanoate |
| 12966 |  A1AIT |
2 | C29 H18 F8 N4 O4 | InChI=1S/C29H18F8N4O4/c1- 27(30,31)12-41-23(20-21(3 9-40-22(20)25(41)42)18-3- 2-4-19-24(18)45-26(43)38- 19)13-5-7-16(8-6-13)44-17 -10-14(28(32,33)34)9-15(1 1-17)29(35,36)37/h2-11,23 H,12H2,1H3,(H,38,43)(H,39 ,40)/t23-/m0/s1; OFKFAYQYNRXLHR-QHCPKHFHSA-N |
CC(CN1[C@H](c2c(n[nH]c2C1=O)c3cccc4c3OC( =O)N4)c5ccc(cc5)Oc6cc(cc(c6)C(F)(F)F)C(F )(F)F)(F)F; CC(F)(F)CN1[CH](c2ccc(Oc3cc( cc(c3)C(F)(F)F)C(F)(F)F)cc2)c4c([nH]nc4c 5cccc6NC(=O)Oc56)C1=O; CC(CN1C(c2c(n[nH] c2C1=O)c3cccc4c3OC(=O)N4)c5ccc(cc5)Oc6cc (cc(c6)C(F)(F)F)C(F)(F)F)(F)F; CC(F)(F)C N1[C@@H](c2ccc(Oc3cc(cc(c3)C(F)(F)F)C(F) (F)F)cc2)c4c([nH]nc4c5cccc6NC(=O)Oc56)C1 =O; FC(F)(F)c1cc(cc(c1)C(F)(F)F)Oc1ccc(c c1)C1c2c([NH]nc2c2cccc3NC(=O)Oc23)C(=O)N 1CC(C)(F)F |
(7P)-7-[(4S)-4-{4-[3,5-bis(trifluoromethyl)phenoxy]phenyl}-5-(2,2-difluoropropyl)-6-oxo-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]-1,3-benzoxazol-2(3H)-one |
| 12967 |  A1AIU |
2 | C15 H12 N4 O | InChI=1S/C15H12N4O/c20-14 (10-15-16-18-19-17-15)13- 8-6-12(7-9-13)11-4-2-1-3- 5-11/h1-9H,10H2,(H,16,17, 18,19); DBJJJEXQJNIRIY-UHFFFAOYSA-N |
O=C(Cc1n[NH]nn1)c1ccc(cc1)c1ccccc1; O=C( Cc1n[nH]nn1)c2ccc(cc2)c3ccccc3; c1ccc(cc 1)c2ccc(cc2)C(=O)Cc3n[nH]nn3 |
1-([1,1'-biphenyl]-4-yl)-2-(2H-tetrazol-5-yl)ethan-1-one |
| 12968 |  A1AIV |
44 | C4 H8 N2 | InChI=1S/C4H8N2/c5-3-1-2- 4-6/h1-3,5H2; XGYKKVTZDQDYJQ-UHFFFAOYSA-N |
C(CC#N)CN; NCCCC#N; N#CCCCN | 4-aminobutanenitrile |
| 12969 |  A1AIW |
1 | C27 H35 F N6 O4 | InChI=1S/C27H35FN6O4/c1-2 7(2,3)23(25(36)37-4)32-24 (35)22-20-12-11-19(38-14- 6-5-13-31-26(29)30)15-21( 20)34(33-22)16-17-7-9-18( 28)10-8-17/h7-12,15,23H,5 -6,13-14,16H2,1-4H3,(H,32 ,35)(H4,29,30,31)/t23-/m1 /s1; WMOAPWVQPPIAFY-HSZRJFAPSA-N |
CC(C)(C)C(C(=O)OC)NC(=O)c1c2ccc(cc2n(n1) Cc3ccc(cc3)F)OCCCCNC(=N)N; COC(=O)[CH](N C(=O)c1nn(Cc2ccc(F)cc2)c3cc(OCCCCNC(N)=N )ccc13)C(C)(C)C; [H]/N=C(/N)\NCCCCOc1ccc 2c(c1)n(nc2C(=O)N[C@H](C(=O)OC)C(C)(C)C) Cc3ccc(cc3)F; COC(=O)[C@@H](NC(=O)c1nn(C c2ccc(F)cc2)c3cc(OCCCCNC(N)=N)ccc13)C(C) (C)C; O=C(OC)C(NC(=O)c1nn(Cc2ccc(F)cc2)c 2cc(ccc21)OCCCCNC(=N)N)C(C)(C)C |
methyl N-{6-(4-carbamimidamidobutoxy)-1-[(4-fluorophenyl)methyl]-1H-indazole-3-carbonyl}-3-methyl-L-valinate |
| 12970 |  A1AIX |
0 | C31 H30 N3 O9 | InChI=1S/C31H29N3O9/c1-40 -25-8-7-20-22(13-28(36)32 -24(15-35)30(37)17-3-5-19 (6-4-17)34(38)39)29-21-12 -27-26(42-16-43-27)11-18( 21)9-10-33(29)14-23(20)31 (25)41-2/h3-8,11-12,14,24 ,30,35,37H,9-10,13,15-16H 2,1-2H3/p+1/t24-,30-/m1/s 1; UZHFALJZQVUPGZ-AYWVHJORSA-O |
COc1ccc2c(CC(=O)N[CH](CO)[CH](O)c3ccc(cc 3)[N+]([O-])=O)c4c5cc6OCOc6cc5CC[n+]4cc2 c1OC; COc1ccc2c(CC(=O)N[C@H](CO)[C@H](O) c3ccc(cc3)[N+]([O-])=O)c4c5cc6OCOc6cc5CC [n+]4cc2c1OC; COc1ccc2c(c1OC)c[n+]3c(c2C C(=O)N[C@H](CO)[C@@H](c4ccc(cc4)[N+](=O) [O-])O)-c5cc6c(cc5CC3)OCO6; COc1ccc2c(c1 OC)c[n+]3c(c2CC(=O)NC(CO)C(c4ccc(cc4)[N+ ](=O)[O-])O)-c5cc6c(cc5CC3)OCO6; [O-][N+ ](=O)c1ccc(cc1)C(O)C(CO)NC(=O)Cc1c2ccc(O C)c(OC)c2c[n+]2CCc3cc4OCOc4cc3c12 |
13-(2-{[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino}-2-oxoethyl)-9,10-dimethoxy-5,6-dihydro-2H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium |
| 12971 |  A1AIY CHEMBL3235981 |
4 | C19 H17 F6 N3 O | InChI=1S/C19H17F6N3O/c1-1 1(18(20,21)22)27-17(29)28 -10-8-12-3-2-9-26-15(12)1 6(28)13-4-6-14(7-5-13)19( 23,24)25/h2-7,9,11,16H,8, 10H2,1H3,(H,27,29)/t11-,1 6+/m0/s1; DDBWYSSPWMXBIY-MEDUHNTESA-N |
C[CH](NC(=O)N1CCc2cccnc2[CH]1c3ccc(cc3)C (F)(F)F)C(F)(F)F; CC(C(F)(F)F)NC(=O)N1CC c2cccnc2C1c3ccc(cc3)C(F)(F)F; C[C@@H](C( F)(F)F)NC(=O)N1CCc2cccnc2[C@H]1c3ccc(cc3 )C(F)(F)F; FC(F)(F)c1ccc(cc1)C1c2ncccc2C CN1C(=O)NC(C)C(F)(F)F; C[C@H](NC(=O)N1CC c2cccnc2[C@H]1c3ccc(cc3)C(F)(F)F)C(F)(F) F |
(8R)-8-[4-(trifluoromethyl)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-5,8-dihydro-1,7-naphthyridine-7(6H)-carboxamide |
| 12972 |  A1AIZ |
5 | C32 H32 F3 N O5 S | InChI=1S/C32H32F3NO5S/c33 -32(34,35)22-7-3-21(4-8-2 2)31(39)36-17-1-2-18-40-2 5-12-14-26(15-13-25)41-29 -27-16-11-24(38)19-28(27) 42-30(29)20-5-9-23(37)10- 6-20/h5-6,9-16,19,21-22,3 7-38H,1-4,7-8,17-18H2,(H, 36,39)/t21-,22-; MVWQFGVVPQWODY-HZCBDIJESA-N |
Oc1ccc(cc1)c2sc3cc(O)ccc3c2Oc4ccc(OCCCCN C(=O)[CH]5CC[CH](CC5)C(F)(F)F)cc4; FC(F) (F)C1CCC(CC1)C(=O)NCCCCOc1ccc(cc1)Oc1c2c cc(O)cc2sc1c1ccc(O)cc1; Oc1ccc(cc1)c2sc3 cc(O)ccc3c2Oc4ccc(OCCCCNC(=O)[C@@H]5CC[C @H](CC5)C(F)(F)F)cc4; c1cc(ccc1c2c(c3ccc (cc3s2)O)Oc4ccc(cc4)OCCCCNC(=O)C5CCC(CC5 )C(F)(F)F)O |
(1r,4r)-N-[4-(4-{[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy}phenoxy)butyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide |
| 12973 |  A1AJ0 |
0 | C9 H9 N3 O2 | InChI=1S/C9H9N3O2/c1-6-2- 7-4-11-12(5-8(13)14)9(7)1 0-3-6/h2-4H,5H2,1H3,(H,13 ,14); KICZOAAIQKXMFG-UHFFFAOYSA-N |
Cc1cnc2n(CC(O)=O)ncc2c1; O=C(O)Cn1ncc2cc (C)cnc21; Cc1cc2cnn(c2nc1)CC(=O)O |
(5-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid |
| 12974 |  A1AJ1 |
2 | C6 H9 N3 O | InChI=1S/C6H9N3O/c1-5(10) 9-4-6-7-2-3-8-6/h2-3H,4H2 ,1H3,(H,7,8)(H,9,10); SXKAQLCLHGQXHB-UHFFFAOYSA-N |
CC(=O)NCc1[nH]ccn1; O=C(C)NCc1ncc[NH]1 | N-[(1H-imidazol-2-yl)methyl]acetamide |
| 12975 |  A1AJ2 |
5 | C10 H10 N2 | InChI=1S/C10H10N2/c1-11-1 0-9-5-3-2-4-8(9)6-7-12-10 /h2-7H,1H3,(H,11,12); BILUZSWZYDFPMN-UHFFFAOYSA-N |
CNc1nccc2ccccc12; CNc1c2ccccc2ccn1; CNc1 nccc2ccccc21 |
N-methylisoquinolin-1-amine |
| 12976 |  A1AJ3 |
1 | C10 H17 N3 O S | InChI=1S/C10H17N3OS/c1-7- 11-9(15-13-7)12-8-4-3-5-1 0(8,2)6-14/h8,14H,3-6H2,1 -2H3,(H,11,12,13)/t8-,10+ /m0/s1; OXBOFYWMHPKHNR-WCBMZHEXSA-N |
Cc1nsc(N[CH]2CCC[C]2(C)CO)n1; Cc1nc(sn1) N[C@H]2CCC[C@]2(C)CO; Cc1nc(sn1)NC2CCCC2 (C)CO; Cc1nsc(N[C@H]2CCC[C@]2(C)CO)n1; C c1nc(NC2CCCC2(C)CO)sn1 |
{(1S,2S)-1-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]cyclopentyl}methanol |
| 12977 |  A1AJ4 |
1 | C9 H13 N3 | InChI=1S/C9H13N3/c10-6-5- 9-11-7-3-1-2-4-8(7)12-9/h 7-8H,1-5H2,(H,11,12)/t7-, 8-/m0/s1; MTYFPGDPOCYMJB-YUMQZZPRSA-N |
N#CCC1=N[CH]2CCCC[CH]2N1; C1CC[C@H]2[C@@ H](C1)NC(=N2)CC#N; N#CCC1=N[C@H]2CCCC[C@ H]2N1; N#CCC1=NC2CCCCC2N1; C1CCC2C(C1)NC (=N2)CC#N |
[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-1,3-benzimidazol-2-yl]acetonitrile |
| 12978 |  A1AJ5 |
3 | C10 H12 N4 | InChI=1S/C10H12N4/c1-8(11 )10-7-14(13-12-10)9-5-3-2 -4-6-9/h2-8H,11H2,1H3/t8- /m0/s1; WHLMWNCAOOBOTJ-QMMMGPOBSA-N |
C[C@H](N)c1cn(nn1)c2ccccc2; C[CH](N)c1cn (nn1)c2ccccc2; CC(N)c1cn(nn1)c1ccccc1; C C(c1cn(nn1)c2ccccc2)N; C[C@@H](c1cn(nn1) c2ccccc2)N |
(1S)-1-(1-phenyl-1H-1,2,3-triazol-4-yl)ethan-1-amine |
| 12979 |  A1AJ6 |
1 | C6 H14 N2 O2 S | InChI=1S/C6H14N2O2S/c1-11 (9,10)8-6-2-4-7-5-3-6/h6- 8H,2-5H2,1H3; NAEICDPYHCEZMG-UHFFFAOYSA-N |
O=S(C)(=O)NC1CCNCC1; CS(=O)(=O)NC1CCNCC1 ; C[S](=O)(=O)NC1CCNCC1 |
N-(piperidin-4-yl)methanesulfonamide |
| 12980 |  A1AJ7 |
2 | C10 H10 N2 O2 | InChI=1S/C10H10N2O2/c1-7( 10(12)13)14-9-5-3-2-4-8(9 )6-11/h2-5,7H,1H3,(H2,12, 13)/t7-/m0/s1; DQKFGAITHBWHRW-ZETCQYMHSA-N |
C[CH](Oc1ccccc1C#N)C(N)=O; C[C@H](Oc1ccc cc1C#N)C(N)=O; CC(Oc1ccccc1C#N)C(N)=O; C C(C(=O)N)Oc1ccccc1C#N; C[C@@H](C(=O)N)Oc 1ccccc1C#N |
(2S)-2-(2-cyanophenoxy)propanamide |
| 12981 |  A1AJ8 |
4 | C11 H13 F N2 O | InChI=1S/C11H13FN2O/c12-1 0-3-1-2-9(8-10)11(15)14-6 -4-13-5-7-14/h1-3,8,13H,4 -7H2; KXFXHXPKGLLUGX-UHFFFAOYSA-N |
Fc1cccc(c1)C(=O)N2CCNCC2; O=C(c1cccc(F)c 1)N1CCNCC1; c1cc(cc(c1)F)C(=O)N2CCNCC2 |
(3-fluorophenyl)(piperazin-1-yl)methanone |
| 12982 |  A1AJ9 |
3 | C9 H14 N4 O | InChI=1S/C9H14N4O/c1-14-8 -2-3-11-9(12-8)13-6-4-10- 5-7-13/h2-3,10H,4-7H2,1H3; UWNRWWIRIZDKLH-UHFFFAOYSA-N |
COc1ccnc(n1)N2CCNCC2; COc1nc(ncc1)N1CCNC C1 |
4-methoxy-2-(piperazin-1-yl)pyrimidine |
| 12983 |  A1AJA |
1 | C43 H42 Br Cl N6 O5 S | InChI=1S/C43H42BrClN6O5S/ c1-27-13-17-31(49-57(3,54 )55)24-37(27)47-41(52)25- 39(34-10-4-5-11-35(34)44) 51-40-22-28(26-50-21-7-12 -38(50)43(53)46-2)14-20-3 6(40)48-42(51)29-8-6-9-33 (23-29)56-32-18-15-30(45) 16-19-32/h4-6,8-11,13-20, 22-24,38-39,49H,7,12,21,2 5-26H2,1-3H3,(H,46,53)(H, 47,52); SZZJHKUNVBZYMT-UHFFFAOYSA-N |
Cc1ccc(cc1NC(=O)CC(c2ccccc2Br)n3c4cc(ccc 4nc3c5cccc(c5)Oc6ccc(cc6)Cl)CN7CCCC7C(=O )NC)NS(=O)(=O)C; CNC(=O)[CH]1CCCN1Cc2ccc 3nc(n([CH](CC(=O)Nc4cc(N[S](C)(=O)=O)ccc 4C)c5ccccc5Br)c3c2)c6cccc(Oc7ccc(Cl)cc7) c6; CNC(=O)[C@H]1CCCN1Cc2ccc3nc(n([C@@H] (CC(=O)Nc4cc(N[S](C)(=O)=O)ccc4C)c5ccccc 5Br)c3c2)c6cccc(Oc7ccc(Cl)cc7)c6; Cc1ccc (cc1NC(=O)C[C@@H](c2ccccc2Br)n3c4cc(ccc4 nc3c5cccc(c5)Oc6ccc(cc6)Cl)CN7CCC[C@@H]7 C(=O)NC)NS(=O)(=O)C; CS(=O)(=O)Nc1cc(NC( =O)CC(c2ccccc2Br)n2c3cc(CN4CCCC4C(=O)NC) ccc3nc2c2cccc(Oc3ccc(Cl)cc3)c2)c(C)cc1 |
1-({(2P)-1-{(1R)-1-(2-bromophenyl)-3-[5-(methanesulfonamido)-2-methylanilino]-3-oxopropyl}-2-[3-(4-chlorophenoxy)phenyl]-1H-1,3-benzimidazol-6-yl}methyl)-N-methyl-D-prolinamide |
| 12984 |  A1AJB |
1 | C43 H58 F N5 O3 | InChI=1S/C43H58FN5O3/c1-4 -49(5-2)43(52)38-30-35(19 -20-39(38)44)36-26-34(31- 48-24-22-47(23-25-48)21-1 3-12-16-32-14-8-6-9-15-32 )27-37(29-36)41(50)46-40( 42(51)45-3)28-33-17-10-7- 11-18-33/h6,8-9,14-15,19- 20,26-27,29-30,33,40H,4-5 ,7,10-13,16-18,21-25,28,3 1H2,1-3H3,(H,45,51)(H,46, 50); FKAGLAAYWOYHPB-UHFFFAOYSA-N |
CCN(CC)C(=O)c1cc(ccc1F)c2cc(CN3CCN(CCCCc 4ccccc4)CC3)cc(c2)C(=O)N[CH](CC5CCCCC5)C (=O)NC; CCN(CC)C(=O)c1cc(ccc1F)c2cc(cc(c 2)C(=O)NC(CC3CCCCC3)C(=O)NC)CN4CCN(CC4)C CCCc5ccccc5; CCN(CC)C(=O)c1cc(ccc1F)c2cc (cc(c2)C(=O)N[C@H](CC3CCCCC3)C(=O)NC)CN4 CCN(CC4)CCCCc5ccccc5; CCN(CC)C(=O)c1cc(c cc1F)c2cc(CN3CCN(CCCCc4ccccc4)CC3)cc(c2) C(=O)N[C@H](CC5CCCCC5)C(=O)NC; CCN(CC)C( =O)c1cc(ccc1F)c1cc(cc(c1)C(=O)NC(CC1CCCC C1)C(=O)NC)CN1CCN(CCCCc2ccccc2)CC1 |
(1P)-N~3'~-[(2S)-3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]-N~3~,N~3~-diethyl-4-fluoro-5'-{[4-(4-phenylbutyl)piperazin-1-yl]methyl}[1,1'-biphenyl]-3,3'-dicarboxamide |
| 12985 |  A1AJC |
1 | C46 H56 F N9 O3 | InChI=1S/C46H56FN9O3/c1-6 -54(7-2)44(59)36-26-32(16 -18-37(36)47)38-28-41(52- 45(51-38)49-30-46(29-42(5 7)48-4)22-12-9-13-23-46)5 3(5)34-20-24-55(25-21-34) 43(58)33-17-19-40-39(27-3 3)50-31(3)56(40)35-14-10- 8-11-15-35/h8,10-11,14-19 ,26-28,34H,6-7,9,12-13,20 -25,29-30H2,1-5H3,(H,48,5 7)(H,49,51,52); HMDXTOLTWKZGHP-UHFFFAOYSA-N |
CCN(CC)C(=O)c1cc(ccc1F)c2cc(nc(n2)NCC3(C CCCC3)CC(=O)NC)N(C)C4CCN(CC4)C(=O)c5ccc6 c(c5)nc(n6c7ccccc7)C; O=C(c1ccc2n(c3cccc c3)c(C)nc2c1)N1CCC(CC1)N(C)c1cc(nc(NCC2( CC(=O)NC)CCCCC2)n1)c1ccc(F)c(c1)C(=O)N(C C)CC; CCN(CC)C(=O)c1cc(ccc1F)c2cc(nc(NCC 3(CCCCC3)CC(=O)NC)n2)N(C)C4CCN(CC4)C(=O) c5ccc6n(c(C)nc6c5)c7ccccc7 |
(5P)-N,N-diethyl-2-fluoro-5-(2-[({1-[2-(methylamino)-2-oxoethyl]cyclohexyl}methyl)amino]-6-{methyl[1-(2-methyl-1-phenyl-1H-1,3-benzimidazole-5-carbonyl)piperidin-4-yl]amino}pyrimidin-4-yl)benzamide |
| 12986 |  A1AJD |
0 | C8 H16 O | InChI=1S/C8H16O/c1-2-3-4- 5-6-7-8-9/h4-5,9H,2-3,6-8 H2,1H3/b5-4-; OZQBPZSICOOLGU-PLNGDYQASA-N |
CCC/C=C\CCCO; CCCC=CCCCO; CCC\C=C/CCCO | (4Z)-oct-4-en-1-ol |
| 12987 |  A1AJE |
0 | C8 H9 N O4 S | InChI=1S/C8H9NO4S/c1-13-7 -3-2-5(14(11)12)4-6(7)8(9 )10/h2-4H,1H3,(H2,9,10)(H ,11,12); ORKHLRISPIOULZ-UHFFFAOYSA-N |
OS(=O)c1cc(c(OC)cc1)C(N)=O; COc1ccc(cc1C (N)=O)[S](O)=O; COc1ccc(cc1C(=O)N)S(=O)O |
(S~1~R)-3-carbamoyl-4-methoxybenzene-1-sulfinic acid |
| 12988 |  A1AJF CHEMBL5442570 |
1 | C12 H13 N7 | InChI=1S/C12H13N7/c1-3-14 -11-10(1)12(16-7-15-11)18 -4-2-9(5-18)19-8-13-6-17- 19/h1,3,6-9H,2,4-5H2,(H,1 4,15,16)/t9-/m0/s1; XAFNVRMYELKWLB-VIFPVBQESA-N |
C1CN(C[C@@H]1n2cncn2)c3ncnc4[nH]ccc34; c 1c[nH]c2c1c(ncn2)N3CCC(C3)n4cncn4; c1c[n H]c2c1c(ncn2)N3CC[C@H](C3)n4cncn4; C1CN( C[CH]1n2cncn2)c3ncnc4[nH]ccc34; C1CC(CN1 c1ncnc2[NH]ccc21)n1cncn1 |
4-[(3S)-3-(1H-1,2,4-triazol-1-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine |
| 12989 |  A1AJG CHEMBL5442387 |
1 | C12 H8 Cl N5 O | InChI=1S/C12H8ClN5O/c13-1 0-6-14-2-1-9(10)12(19)17- 8-3-7-4-16-18-11(7)15-5-8 /h1-6H,(H,17,19)(H,15,16, 18); GKGFXBGHHDPTDL-UHFFFAOYSA-N |
Clc1cnccc1C(=O)Nc2cnc3[nH]ncc3c2; Clc1cn ccc1C(=O)Nc1cc2cn[NH]c2nc1; c1cncc(c1C(= O)Nc2cc3cn[nH]c3nc2)Cl |
3-chloro-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyridine-4-carboxamide |
| 12990 |  A1AJH |
1 | C14 H16 N4 O3 | InChI=1S/C14H16N4O3/c19-1 3(11-9-5-6-15-12(9)17-8-1 6-11)18-7-3-1-2-4-10(18)1 4(20)21/h5-6,8,10H,1-4,7H 2,(H,20,21)(H,15,16,17); PXMHLYZQWQKBGK-UHFFFAOYSA-N |
O=C(c1ncnc2[NH]ccc21)N1CCCCCC1C(=O)O; c1 c[nH]c2c1c(ncn2)C(=O)N3CCCCCC3C(=O)O; OC (=O)[C@@H]1CCCCCN1C(=O)c2ncnc3[nH]ccc23; OC(=O)[CH]1CCCCCN1C(=O)c2ncnc3[nH]ccc23 ; c1c[nH]c2c1c(ncn2)C(=O)N3CCCCC[C@H]3C( =O)O |
(2R)-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)azepane-2-carboxylic acid |
| 12991 |  A1AJI CHEMBL5441654 |
1 | C14 H18 N4 O2 | InChI=1S/C14H18N4O2/c1-7- 8(2)17-12-11(7)13(16-6-15 -12)18-14(19)10-4-5-20-9( 10)3/h6,9-10H,4-5H2,1-3H3 ,(H2,15,16,17,18,19)/t9-, 10-/m0/s1; PQZYWGWWDMSQJB-UWVGGRQHSA-N |
C[C@H]1OCC[C@H]1C(=O)Nc2ncnc3[nH]c(C)c(C )c23; Cc1c([nH]c2c1c(ncn2)NC(=O)C3CCOC3C )C; Cc1c([nH]c2c1c(ncn2)NC(=O)[C@@H]3CCO [C@@H]3C)C; CC1OCCC1C(=O)Nc1ncnc2[NH]c(C )c(C)c21; C[CH]1OCC[CH]1C(=O)Nc2ncnc3[nH ]c(C)c(C)c23 |
(2S,3S)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methyloxolane-3-carboxamide |
| 12992 |  A1AJJ CHEMBL5442619 |
1 | C20 H16 F N5 O3 S | InChI=1S/C20H16FN5O3S/c1- 12-6-7-15(30(28,29)26-18- 5-3-2-4-17(18)21)9-16(12) 20(27)24-14-8-13-10-23-25 -19(13)22-11-14/h2-11,26H ,1H3,(H,24,27)(H,22,23,25 ); UAVUILPKGNHMHK-UHFFFAOYSA-N |
Fc1ccccc1NS(=O)(=O)c1cc(c(C)cc1)C(=O)Nc1 cc2cn[NH]c2nc1; Cc1ccc(cc1C(=O)Nc2cc3cn[ nH]c3nc2)S(=O)(=O)Nc4ccccc4F; Cc1ccc(cc1 C(=O)Nc2cnc3[nH]ncc3c2)[S](=O)(=O)Nc4ccc cc4F |
5-[(2-fluorophenyl)sulfamoyl]-2-methyl-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzamide |
| 12993 |  A1AJK CHEMBL5442496 |
1 | C16 H18 N6 | InChI=1S/C16H18N6/c1-11-2 -6-17-14(21-11)12-4-8-22( 9-5-12)16-13-3-7-18-15(13 )19-10-20-16/h2-3,6-7,10, 12H,4-5,8-9H2,1H3,(H,18,1 9,20); VTUREHAHVQEMJU-UHFFFAOYSA-N |
Cc1nc(ncc1)C1CCN(CC1)c1ncnc2[NH]ccc12; C c1ccnc(n1)C2CCN(CC2)c3c4cc[nH]c4ncn3; Cc 1ccnc(n1)C2CCN(CC2)c3ncnc4[nH]ccc34 |
4-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine |
| 12994 |  A1AJL |
1 | C13 H14 N4 O4 | InChI=1S/C13H14N4O4/c1-21 -13(12(19)20)3-5-17(6-13) 11(18)9-8-2-4-14-10(8)16- 7-15-9/h2,4,7H,3,5-6H2,1H 3,(H,19,20)(H,14,15,16)/t 13-/m1/s1; YEFYXGDSKBIWST-CYBMUJFWSA-N |
COC1(CCN(C1)C(=O)c2c3cc[nH]c3ncn2)C(=O)O ; CO[C]1(CCN(C1)C(=O)c2ncnc3[nH]ccc23)C( O)=O; CO[C@@]1(CCN(C1)C(=O)c2c3cc[nH]c3n cn2)C(=O)O; COC1(CCN(C1)C(=O)c1ncnc2[NH] ccc21)C(=O)O; CO[C@@]1(CCN(C1)C(=O)c2ncn c3[nH]ccc23)C(O)=O |
(3R)-3-methoxy-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)pyrrolidine-3-carboxylic acid |
| 12995 |  A1AJM |
3 | C12 H15 F N2 O | InChI=1S/C12H15FN2O/c13-1 0-4-2-9(3-5-10)12(11(14)1 6)6-1-7-15-8-12/h2-5,15H, 1,6-8H2,(H2,14,16)/t12-/m 1/s1; AQYHAXBZALQJNL-GFCCVEGCSA-N |
O=C(N)C1(CCCNC1)c1ccc(F)cc1; NC(=O)[C]1( CCCNC1)c2ccc(F)cc2; c1cc(ccc1[C@]2(CCCNC 2)C(=O)N)F; NC(=O)[C@@]1(CCCNC1)c2ccc(F) cc2; c1cc(ccc1C2(CCCNC2)C(=O)N)F |
(3S)-3-(4-fluorophenyl)piperidine-3-carboxamide |
| 12996 |  A1AJN CHEMBL5606979 |
1 | C11 H16 N2 | InChI=1S/C11H16N2/c12-9-1 1(6-2-3-7-11)10-5-1-4-8-1 3-10/h1,4-5,8H,2-3,6-7,9, 12H2; DQSRGJUPRBBWIV-UHFFFAOYSA-N |
c1ccnc(c1)C2(CCCC2)CN; NCC1(CCCC1)c1cccc n1; NCC1(CCCC1)c2ccccn2 |
1-[1-(pyridin-2-yl)cyclopentyl]methanamine |
| 12997 |  A1AJO |
1 | C6 H6 N4 S | InChI=1S/C6H6N4S/c7-6-8-5 (9-10-6)4-2-1-3-11-4/h1-3 H,(H3,7,8,9,10); XMLRXJVRTGHHIJ-UHFFFAOYSA-N |
Nc1nnc([NH]1)c1cccs1; c1cc(sc1)c2[nH]c(n n2)N; Nc1[nH]c(nn1)c2sccc2 |
5-(thiophen-2-yl)-4H-1,2,4-triazol-3-amine |
| 12998 |  A1AJP CHEMBL4526856 |
1 | C8 H13 N3 | InChI=1S/C8H13N3/c1-11(2) 8-5-7(6-9)3-4-10-8/h3-5H, 6,9H2,1-2H3; FVBLFJODKIHJMW-UHFFFAOYSA-N |
CN(C)c1cc(CN)ccn1; CN(C)c1cc(ccn1)CN | 4-(aminomethyl)-N,N-dimethylpyridin-2-amine |
| 12999 |  A1AJQ CHEMBL2441621 |
1 | C13 H15 N3 | InChI=1S/C13H15N3/c1-2-4- 12-11(3-1)13(5-6-15-12)16 -9-7-14-8-10-16/h1-6,14H, 7-10H2; CGSWRHKBLLDUHO-UHFFFAOYSA-N |
C1CN(CCN1)c2ccnc3ccccc23; c1ccc2c(c1)c(c cn2)N3CCNCC3; c1cc(c2ccccc2n1)N1CCNCC1 |
4-(piperazin-1-yl)quinoline |
| 13000 |  A1AJR |
6 | C8 H10 N2 | InChI=1S/C8H10N2/c1-3-7-8 (9-5-1)4-2-6-10-7/h1,3,5, 10H,2,4,6H2; OALXTMWCXNPUKJ-UHFFFAOYSA-N |
C1CNc2cccnc2C1; c1cc2c(nc1)CCCN2; c1ccnc 2CCCNc12 |
1,2,3,4-tetrahydro-1,5-naphthyridine |