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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 17801 |  A1LWV |
0 | C11 H20 N2 O4 | InChI=1S/C11H20N2O4/c12-9 (11(16)17)5-1-3-7-13-10(1 5)6-2-4-8-14/h8-9H,1-7,12 H2,(H,13,15)(H,16,17)/t9- /m0/s1; IUBWATAYLBDTRN-VIFPVBQESA-N |
C(CCNC(=O)CCCC=O)C[C@@H](C(=O)O)N; N[CH] (CCCCNC(=O)CCCC=O)C(O)=O; C(CCNC(=O)CCCC =O)CC(C(=O)O)N; N[C@@H](CCCCNC(=O)CCCC=O )C(O)=O |
(2~{S})-2-azanyl-6-(5-oxidanylidenepentanoylamino)hexanoic acid |
| 17802 |  A1LWW |
2 | C24 H19 F2 N7 O2 | InChI=1S/C24H19F2N7O2/c1- 3-19(34)31-14-6-4-5-13(9- 14)11-33-23(27)20(24(28)3 5)17(32-33)8-7-15-16(25)1 0-18-22(21(15)26)30-12(2) 29-18/h3-6,9-10H,1,11,27H 2,2H3,(H2,28,35)(H,29,30) (H,31,34); GKKSEORWFYILJW-UHFFFAOYSA-N |
Cc1[nH]c2c(n1)cc(c(c2F)C#Cc3c(c(n(n3)Cc4 cccc(c4)NC(=O)C=C)N)C(=O)N)F; Cc1[nH]c2c (F)c(C#Cc3nn(Cc4cccc(NC(=O)C=C)c4)c(N)c3 C(N)=O)c(F)cc2n1 |
5-azanyl-3-[2-[4,6-bis(fluoranyl)-2-methyl-3~{H}-benzimidazol-5-yl]ethynyl]-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrazole-4-carboxamide |
| 17803 |  A1LWX CHEMBL441765 |
1 | C19 H26 Cl2 N2 O | InChI=1S/C19H26Cl2N2O/c1- 22(19(24)13-14-8-9-15(20) 16(21)12-14)17-6-2-3-7-18 (17)23-10-4-5-11-23/h8-9, 12,17-18H,2-7,10-11,13H2, 1H3/t17-,18-/m1/s1; VQLPLYSROCPWFF-QZTJIDSGSA-N |
CN([C@@H]1CCCC[C@H]1N2CCCC2)C(=O)Cc3ccc( c(c3)Cl)Cl; CN([C@@H]1CCCC[C@H]1N2CCCC2) C(=O)Cc3ccc(Cl)c(Cl)c3; CN(C1CCCCC1N2CCC C2)C(=O)Cc3ccc(c(c3)Cl)Cl; CN([CH]1CCCC[ CH]1N2CCCC2)C(=O)Cc3ccc(Cl)c(Cl)c3 |
2-(3,4-dichlorophenyl)-~{N}-methyl-~{N}-[(1~{R},2~{R})-2-pyrrolidin-1-ylcyclohexyl]ethanamide; U-50488H |
| 17804 |  A1LWZ |
16 | C22 H25 F4 N3 O | InChI=1S/C22H25F4N3O/c23- 20-17(28-13-15-5-8-16(9-6 -15)22(24,25)26)10-11-18( 21(20)27)29-19(30)12-7-14 -3-1-2-4-14/h5-6,8-11,14, 28H,1-4,7,12-13,27H2,(H,2 9,30); WVYBWENXAUJICT-UHFFFAOYSA-N |
c1cc(ccc1CNc2ccc(c(c2F)N)NC(=O)CCC3CCCC3 )C(F)(F)F; Nc1c(F)c(NCc2ccc(cc2)C(F)(F)F )ccc1NC(=O)CCC3CCCC3 |
~{N}-[2-azanyl-3-fluoranyl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-3-cyclopentyl-propanamide |
| 17805 |  A1LX0 |
6 | C17 H27 N4 O8 P2 S | InChI=1S/C17H26N4O8P2S/c1 -10-14(6-7-28-31(26,27)29 -30(23,24)25)32-17(15(22) 12-4-3-5-12)21(10)9-13-8- 19-11(2)20-16(13)18/h8,12 ,15,22H,3-7,9H2,1-2H3,(H4 -,18,19,20,23,24,25,26,27 )/p+1/t15-/m1/s1; FVAVQECWBZFMTG-OAHLLOKOSA-O |
Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)( O)=O)sc2[CH](O)C3CCC3)c(N)n1; Cc1c(sc([n +]1Cc2cnc(nc2N)C)C(C3CCC3)O)CCOP(=O)(O)O P(=O)(O)O; Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C @@H](C3CCC3)O)CCOP(=O)(O)OP(=O)(O)O; Cc1 ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)= O)sc2[C@H](O)C3CCC3)c(N)n1 |
2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-[(~{R})-cyclobutyl(oxidanyl)methyl]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate |
| 17806 |  A1LX1 |
1 | C18 H14 F3 N5 O2 | InChI=1S/C18H14F3N5O2/c19 -18(20,21)12-4-6-14(7-5-1 2)26-17(28)25(16(27)15(11 -22)24-26)10-8-13-3-1-2-9 -23-13/h1-7,9,11,22H,8,10 H2/b22-11-; YEBJSFQNRVLLRG-JJFYIABZSA-N |
c1ccnc(c1)CCN2C(=O)C(=NN(C2=O)c3ccc(cc3) C(F)(F)F)C=N; FC(F)(F)c1ccc(cc1)N2N=C(C= N)C(=O)N(CCc3ccccn3)C2=O; [H]/N=C\C1=NN( C(=O)N(C1=O)CCc2ccccn2)c3ccc(cc3)C(F)(F) F |
6-(iminomethyl)-4-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione |
| 17807 |  A1LX2 |
1 | C18 H11 F4 N5 O3 | InChI=1S/C18H11F4N5O3/c19 -12-7-10(4-5-11(12)18(20, 21)22)27-17(30)26(16(29)1 4(8-23)25-27)9-15(28)13-3 -1-2-6-24-13/h1-8,23H,9H2 /b23-8-; BYGLKGASANHTOA-NYAPKIOYSA-N |
[H]/N=C\C1=NN(C(=O)N(C1=O)CC(=O)c2ccccn2 )c3ccc(c(c3)F)C(F)(F)F; Fc1cc(ccc1C(F)(F )F)N2N=C(C=N)C(=O)N(CC(=O)c3ccccn3)C2=O; c1ccnc(c1)C(=O)CN2C(=O)C(=NN(C2=O)c3ccc (c(c3)F)C(F)(F)F)C=N |
2-(3-fluoro-4-(trifluoromethyl)phenyl)-6-(iminomethyl)-4-(2-oxo-2-(pyridin-2-yl)ethyl)-1,2,4-triazine-3,5(2H,4H)-dione |
| 17808 |  A1LX3 CHEMBL1201257 |
2 | C20 H23 N | InChI=1S/C20H23N/c1-21-14 -6-12-20-13-11-15(16-7-2- 4-9-18(16)20)17-8-3-5-10- 19(17)20/h2-5,7-10,15,21H ,6,11-14H2,1H3/t15-,20+; QSLMDECMDJKHMQ-GSXCWMCISA-N |
CNCCCC12CCC(c3c1cccc3)c4c2cccc4; CNCCC[C ]12CC[CH](c3ccccc13)c4ccccc24; CNCCC[C@@ ]12CC[C@@H](c3ccccc13)c4ccccc24 |
~{N}-methyl-3-(1-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2(7),3,5,9,11,13-hexaenyl)propan-1-amine; Maprotiline |
| 17809 |  A1LX4 CHEMBL641 DB00289 |
4 | C17 H21 N O | InChI=1S/C17H21NO/c1-14-8 -6-7-11-16(14)19-17(12-13 -18-2)15-9-4-3-5-10-15/h3 -11,17-18H,12-13H2,1-2H3/ t17-/m1/s1; VHGCDTVCOLNTBX-QGZVFWFLSA-N |
CNCC[CH](Oc1ccccc1C)c2ccccc2; CNCC[C@@H] (Oc1ccccc1C)c2ccccc2; Cc1ccccc1O[C@H](CC NC)c2ccccc2; Cc1ccccc1OC(CCNC)c2ccccc2 |
(3R)-N-methyl-3-(2-methylphenoxy)-3-phenyl-propan-1-amine; Atomoxetine |
| 17810 |  A1LX5 CHEMBL51697 |
2 | C16 H18 N2 | InChI=1S/C16H18N2/c1-18-1 0-14(12-6-3-2-4-7-12)13-8 -5-9-16(17)15(13)11-18/h2 -9,14H,10-11,17H2,1H3/t14 -/m0/s1; XXPANQJNYNUNES-AWEZNQCLSA-N |
CN1C[CH](c2ccccc2)c3cccc(N)c3C1; CN1C[C@ @H](c2ccccc2)c3cccc(N)c3C1; CN1Cc2c(cccc 2N)C(C1)c3ccccc3; CN1Cc2c(cccc2N)[C@@H]( C1)c3ccccc3 |
(4S)-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine; Nomifensine |
| 17811 |  A1LX6 CHEMBL4748805 |
1 | C17 H19 N O | InChI=1S/C17H19NO/c1-18-1 1-12-19-17(14-7-3-2-4-8-1 4)16-10-6-5-9-15(16)13-18 /h2-10,17H,11-13H2,1H3/t1 7-/m0/s1; RGPDEAGGEXEMMM-KRWDZBQOSA-N |
CN1CCOC(c2ccccc2C1)c3ccccc3; CN1CCO[CH]( c2ccccc2)c3ccccc3C1; CN1CCO[C@@H](c2cccc c2)c3ccccc3C1; CN1CCO[C@H](c2ccccc2C1)c3 ccccc3 |
(1S)-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine; Nefopam |
| 17812 |  A1LX7 |
4 | C25 H47 O13 P | InChI=1S/C25H47O13P/c1-3- 5-7-9-11-13-18(26)35-15-1 7(37-19(27)14-12-10-8-6-4 -2)16-36-39(33,34)38-25-2 3(31)21(29)20(28)22(30)24 (25)32/h17,20-25,28-32H,3 -16H2,1-2H3,(H,33,34)/t17 -,20-,21-,22+,23-,24-,25- /m1/s1; UPUKKDCTWWVPCJ-OZRWLNDDSA-N |
CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O )O)O)O)O)OC(=O)CCCCCCC; CCCCCCCC(=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)CCCCCCC; CCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH ](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CC CCCCC; CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1 [C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC( =O)CCCCCCC |
[(2R)-2-octanoyloxy-3-[oxidanyl-[(2R,3R,5S,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate |
| 17813 |  A1LXA |
2 | C6 H10 O5 | InChI=1S/C6H10O5/c1-3-4(7 )2-6(10,11-3)5(8)9/h3-4,7 ,10H,2H2,1H3,(H,8,9)/t3-, 4-,6-/m0/s1; YHDMJIUDFRWPAD-FKZODXBYSA-N |
C[C@H]1[C@H](C[C@](O1)(C(=O)O)O)O; C[CH] 1O[C](O)(C[CH]1O)C(O)=O; C[C@@H]1O[C@@]( O)(C[C@@H]1O)C(O)=O; CC1C(CC(O1)(C(=O)O) O)O |
L-2-keto-3-deoxyfuconate; (2~{S},4~{S},5~{S})-5-methyl-2,4-bis(oxidanyl)oxolane-2-carboxylic acid |
| 17814 |  A1LXB |
2 | C6 H8 O5 | InChI=1S/C6H8O5/c1-3-4(7) 2-6(10,11-3)5(8)9/h3,10H, 2H2,1H3,(H,8,9)/t3-,6-/m0 /s1; RVGZVGXMALCWOM-DZSWIPIPSA-N |
C[C@H]1C(=O)C[C@](O1)(C(=O)O)O; CC1C(=O) CC(O1)(C(=O)O)O; C[CH]1O[C](O)(CC1=O)C(O )=O; C[C@@H]1O[C@@](O)(CC1=O)C(O)=O |
L-2,4-diketo-3-deoxyfuconate; (2~{S},5~{S})-5-methyl-2-oxidanyl-4-oxidanylidene-oxolane-2-carboxylic acid |
| 17815 |  A1LXC |
2 | C36 H32 O16 | InChI=1S/C36H32O16/c37-20 -6-1-16(11-24(20)41)13-27 (34(45)46)50-29(44)10-5-1 8-3-9-23(40)33-30(18)31(3 2(52-33)19-4-8-22(39)26(4 3)15-19)36(49)51-28(35(47 )48)14-17-2-7-21(38)25(42 )12-17/h1-4,6-9,11-12,15, 27-28,31-32,37-43H,5,10,1 3-14H2,(H,45,46)(H,47,48) /t27-,28-,31+,32-/m1/s1; JUFYZLWTPPZFMH-MZBUKOFNSA-N |
c1cc(c(cc1CC(C(=O)O)OC(=O)CCc2ccc(c3c2C( C(O3)c4ccc(c(c4)O)O)C(=O)OC(Cc5ccc(c(c5) O)O)C(=O)O)O)O)O; OC(=O)[CH](Cc1ccc(O)c( O)c1)OC(=O)CCc2ccc(O)c3O[CH]([CH](C(=O)O [CH](Cc4ccc(O)c(O)c4)C(O)=O)c23)c5ccc(O) c(O)c5; OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC( =O)CCc2ccc(O)c3O[C@@H]([C@@H](C(=O)O[C@H ](Cc4ccc(O)c(O)c4)C(O)=O)c23)c5ccc(O)c(O )c5; c1cc(c(cc1C[C@H](C(=O)O)OC(=O)CCc2c cc(c3c2[C@@H]([C@H](O3)c4ccc(c(c4)O)O)C( =O)O[C@H](Cc5ccc(c(c5)O)O)C(=O)O)O)O)O |
Salvianolic Acid B |
| 17816 |  A1LXD |
3 | C5 H8 O5 | InChI=1S/C5H8O5/c6-3-1-5( 9,4(7)8)10-2-3/h3,6,9H,1- 2H2,(H,7,8)/t3-,5-/m0/s1; DONPUMGGARYEMQ-UCORVYFPSA-N |
O[C@@H]1CO[C@@](O)(C1)C(O)=O; C1C(COC1(C (=O)O)O)O; C1[C@@H](CO[C@@]1(C(=O)O)O)O; O[CH]1CO[C](O)(C1)C(O)=O |
D-2-keto-3-deoxypentonate; (2~{S},4~{S})-2,4-bis(oxidanyl)oxolane-2-carboxylic acid |
| 17817 |  A1LXF |
8 | C11 H11 B F O5 | InChI=1S/C11H11BFO5/c1-6( 11(14)15)5-9-10-7(12(16,1 7)18-9)3-2-4-8(10)13/h2-4 ,9,16-17H,1,5H2,(H,14,15) /q-1/t9-/m1/s1; CCVJYJDJQZZSRS-SECBINFHSA-N |
OC(=O)C(=C)C[CH]1O[B-](O)(O)c2cccc(F)c12 ; [B-]1(c2cccc(c2C(O1)CC(=C)C(=O)O)F)(O) O; OC(=O)C(=C)C[C@H]1O[B-](O)(O)c2cccc(F )c12; [B-]1(c2cccc(c2[C@H](O1)CC(=C)C(=O )O)F)(O)O |
2-[[(9R)-2-fluoranyl-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-9-yl]methyl]prop-2-enoic acid |
| 17818 |  A1LXG |
2 | C14 H17 B N O6 | InChI=1S/C14H17BNO6/c1-8( 14(17)18)4-13-11-3-2-9(21 -10-6-16-7-10)5-12(11)15( 19,20)22-13/h2-3,5,10,13, 16,19-20H,1,4,6-7H2,(H,17 ,18)/q-1/t13-/m1/s1; JUFYVFSDLSYUPR-CYBMUJFWSA-N |
[B-]1(c2cc(ccc2[C@H](O1)CC(=C)C(=O)O)OC3 CNC3)(O)O; OC(=O)C(=C)C[CH]1O[B-](O)(O)c 2cc(OC3CNC3)ccc12; OC(=O)C(=C)C[C@H]1O[B -](O)(O)c2cc(OC3CNC3)ccc12; [B-]1(c2cc(c cc2C(O1)CC(=C)C(=O)O)OC3CNC3)(O)O |
2-[[(3~{R})-6-(azetidin-3-yloxy)-1,1-bis(oxidanyl)-3~{H}-2,1-benzoxaborol-1-ium-3-yl]methyl]prop-2-enoic acid |
| 17819 |  A1LXH |
3 | C18 H18 B O7 | InChI=1S/C18H18BO7/c1-11( 18(20)21)9-17-15-10-14(7- 8-16(15)19(22,23)26-17)25 -13-5-3-12(24-2)4-6-13/h3 -8,10,17,22-23H,1,9H2,2H3 ,(H,20,21)/q-1/t17-/m1/s1; LKZWSGRMMVRPIY-QGZVFWFLSA-N |
[B-]1(c2ccc(cc2[C@H](O1)CC(=C)C(=O)O)Oc3 ccc(cc3)OC)(O)O; COc1ccc(Oc2ccc3c(c2)[CH ](CC(=C)C(O)=O)O[B-]3(O)O)cc1; [B-]1(c2c cc(cc2C(O1)CC(=C)C(=O)O)Oc3ccc(cc3)OC)(O )O; COc1ccc(Oc2ccc3c(c2)[C@@H](CC(=C)C(O )=O)O[B-]3(O)O)cc1 |
2-[[(9~{R})-3-(4-methoxyphenoxy)-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-yl]methyl]prop-2-enoic acid |
| 17820 |  A1LXK |
3 | C10 H16 N5 O9 P | InChI=1S/C10H16N5O9P/c11- 9-13-7-6(8(19)14-9)12-10( 20)15(7)5(18)1-3(16)4(17) 2-24-25(21,22)23/h3-5,16- 18H,1-2H2,(H,12,20)(H2,21 ,22,23)(H3,11,13,14,19)/t 3-,4+,5-/m0/s1; RDUREGGLHYLIPW-LMVFSUKVSA-N |
C(C(C(COP(=O)(O)O)O)O)C(N1C2=C(C(=O)NC(= N2)N)NC1=O)O; C([C@@H]([C@@H](COP(=O)(O) O)O)O)[C@@H](N1C2=C(C(=O)NC(=N2)N)NC1=O) O; NC1=NC2=C(NC(=O)N2[C@@H](O)C[C@H](O)[ C@H](O)CO[P](O)(O)=O)C(=O)N1; NC1=NC2=C( NC(=O)N2[CH](O)C[CH](O)[CH](O)CO[P](O)(O )=O)C(=O)N1 |
[(2~{R},3~{S},5~{S})-5-[2-azanyl-6,8-bis(oxidanylidene)-1,7-dihydropurin-9-yl]-2,3,5-tris(oxidanyl)pentyl] dihydrogen phosphate |
| 17821 |  A1LXL CHEMBL221542 DB14038 |
6 | C29 H50 O | InChI=1S/C29H50O/c1-7-21( 19(2)3)9-8-20(4)25-12-13- 26-24-11-10-22-18-23(30)1 4-16-28(22,5)27(24)15-17- 29(25,26)6/h10,19-21,23-2 7,30H,7-9,11-18H2,1-6H3/t 20-,21-,23+,24+,25-,26+,2 7+,28+,29-/m1/s1; KZJWDPNRJALLNS-VJSFXXLFSA-N |
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3 CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C )C(C)C; CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H ]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@ @H](C4)O)C)C)C(C)C; CC[CH](CC[CH](C)[CH] 1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3 CC[C]12C)C(C)C; CCC(CCC(C)C1CCC2C1(CCC3C 2CC=C4C3(CCC(C4)O)C)C)C(C)C |
Beta-Sitosterol; (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| 17822 |  A1LXN CHEMBL3233216 |
0 | C6 H7 N5 O | InChI=1S/C6H7N5O/c1-2-8-3 -4(9-2)10-6(7)11-5(3)12/h 1H3,(H4,7,8,9,10,11,12); DJGMEMUXTWZGIC-UHFFFAOYSA-N |
Cc1[nH]c2c(n1)C(=O)NC(=N2)N; Cc1[nH]c2N= C(N)NC(=O)c2n1 |
2-azanyl-8-methyl-1,9-dihydropurin-6-one |
| 17823 |  A1LXO |
3 | C27 H38 N2 O3 | InChI=1S/C27H38N2O3/c1-21 -8-12-25(13-9-21)32-19-5- 17-29(18-16-22-6-3-2-4-7- 22)24-11-14-26(28)23(20-2 4)10-15-27(30)31/h8-9,11- 14,20,22H,2-7,10,15-19,28 H2,1H3,(H,30,31); HZQMXFAGAHDOBZ-UHFFFAOYSA-N |
Cc1ccc(OCCCN(CCC2CCCCC2)c3ccc(N)c(CCC(O) =O)c3)cc1; Cc1ccc(cc1)OCCCN(CCC2CCCCC2)c 3ccc(c(c3)CCC(=O)O)N |
3-[2-azanyl-5-[2-cyclohexylethyl-[3-(4-methylphenoxy)propyl]amino]phenyl]propanoic acid |
| 17824 |  A1LXP CHEMBL173929 DB00137 |
12 | C40 H56 O2 | InChI=1S/C40H56O2/c1-29(1 7-13-19-31(3)21-23-37-33( 5)25-35(41)27-39(37,7)8)1 5-11-12-16-30(2)18-14-20- 32(4)22-24-38-34(6)26-36( 42)28-40(38,9)10/h11-25,3 5-37,41-42H,26-28H2,1-10H 3/b12-11+,17-13+,18-14+,2 3-21+,24-22+,29-15+,30-16 +,31-19+,32-20+/t35-,36+, 37-/m0/s1; KBPHJBAIARWVSC-RGZFRNHPSA-N |
CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[CH](O )CC1(C)C)C=CC=C(C)C=C[CH]2C(=C[CH](O)CC2 (C)C)C; CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C (=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C /[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/C; CC1 =C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C )C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C; CC (=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C @@H](O)CC1(C)C)/C=C/C=C(C)/C=C/[C@H]2C(= C[C@H](O)CC2(C)C)C |
Lutein; (3R,3'R,6'R)-beta,epsilon-Carotene-3,3'-diol; (1~{R})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol |
| 17825 |  A1LXQ |
5 | C17 H13 N O6 | InChI=1S/C17H13NO6/c1-22- 16(20)10-5-9(6-11(7-10)17 (21)23-2)14-8-12-13(24-14 )3-4-18-15(12)19/h3-8H,1- 2H3,(H,18,19); RYAJKWVOTXPFPC-UHFFFAOYSA-N |
COC(=O)c1cc(cc(c1)C(=O)OC)c2cc3c(o2)C=CN C3=O; COC(=O)c1cc(cc(c1)c2oc3C=CNC(=O)c3 c2)C(=O)OC |
dimethyl 5-(4-oxidanylidene-5~{H}-furo[3,2-c]pyridin-2-yl)benzene-1,3-dicarboxylate |
| 17826 |  A1LXR |
2 | C38 H77 N O3 | InChI=1S/C38H77NO3/c1-3-5 -7-9-11-13-15-17-18-19-20 -22-24-26-28-30-32-34-38( 42)39-36(35-40)37(41)33-3 1-29-27-25-23-21-16-14-12 -10-8-6-4-2/h36-37,40-41H ,3-35H2,1-2H3,(H,39,42)/t 36-,37+/m0/s1; ZWAUSWHRQBSECP-PQQNNWGCSA-N |
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H ](CCCCCCCCCCCCCCC)O; CCCCCCCCCCCCCCCCCCC C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO)[CH](O )CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCCCC(= O)NC(CO)C(CCCCCCCCCCCCCCC)O |
Cer(d18:0/20:0); N-(eicosanoyl)-dihydroceramide; N-(eicosanoyl)-sphinganine |
| 17827 |  A1LXS |
0 | C12 H14 F I N3 O6 P | InChI=1S/C12H14FIN3O6P/c1 -5-8-6(14)2-17(11(8)16-4- 15-5)12-9(13)10(18)7(23-1 2)3-22-24(19,20)21/h2,4,7 ,9-10,12,18H,3H2,1H3,(H2, 19,20,21)/t7-,9+,10-,12-/ m1/s1; GLTADVOSHVFARN-DLYFRVTGSA-N |
Cc1c2c(cn(c2ncn1)[C@H]3[C@H]([C@@H]([C@H ](O3)COP(=O)(O)O)O)F)I; Cc1c2c(cn(c2ncn1 )C3C(C(C(O3)COP(=O)(O)O)O)F)I; Cc1ncnc2n (cc(I)c12)[CH]3O[CH](CO[P](O)(O)=O)[CH]( O)[CH]3F; Cc1ncnc2n(cc(I)c12)[C@@H]3O[C@ H](CO[P](O)(O)=O)[C@@H](O)[C@@H]3F |
[(2~{R},3~{R},4~{S},5~{R})-4-fluoranyl-5-(5-iodanyl-4-methyl-pyrrolo[2,3-d]pyrimidin-7-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
| 17828 |  A1LXU |
1 | C14 H20 N4 O8 | InChI=1S/C14H20N4O8/c1-6( 20)2-18-9(23)4-17(3-7(21) 11(24)8(22)5-19)12-10(18) 13(25)16-14(26)15-12/h7-8 ,11,19,21-22,24H,2-5H2,1H 3,(H2,15,16,25,26)/t7-,8+ ,11-/m0/s1; HUQODSLWOXPUOK-RNSXUZJQSA-N |
CC(=O)CN1C(=O)CN(C[C@H](O)[C@H](O)[C@H]( O)CO)C2=C1C(=O)NC(=O)N2; CC(=O)CN1C(=O)C N(C2=C1C(=O)NC(=O)N2)CC(C(C(CO)O)O)O; CC (=O)CN1C(=O)CN(C2=C1C(=O)NC(=O)N2)C[C@@H ]([C@@H]([C@@H](CO)O)O)O; CC(=O)CN1C(=O) CN(C[CH](O)[CH](O)[CH](O)CO)C2=C1C(=O)NC (=O)N2 |
5-(2-oxidanylidenepropyl)-8-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrakis(oxidanyl)pentyl]-1,7-dihydropteridine-2,4,6-trione |
| 17829 |  A1LXV CHEMBL3417704 |
1 | C46 H55 N7 O7 S | InChI=1S/C46H55N7O7S/c1-3 3-43(41(49(4)47-33)32-60- 36-19-17-35(18-20-36)51-2 2-24-52(25-23-51)61(56,57 )48(2)3)40-14-8-13-38-39( 15-9-29-59-42-16-7-11-34- 10-5-6-12-37(34)42)45(46( 54)55)53(44(38)40)26-21-5 0-27-30-58-31-28-50/h5-8, 10-14,16-20H,9,15,21-32H2 ,1-4H3,(H,54,55); XMVAWGSQPHFXKU-UHFFFAOYSA-N |
Cc1c(c(n(n1)C)COc2ccc(cc2)N3CCN(CC3)S(=O )(=O)N(C)C)c4cccc5c4n(c(c5CCCOc6cccc7c6c ccc7)C(=O)O)CCN8CCOCC8; CN(C)[S](=O)(=O) N1CCN(CC1)c2ccc(OCc3n(C)nc(C)c3c4cccc5c( CCCOc6cccc7ccccc67)c(n(CCN8CCOCC8)c45)C( O)=O)cc2 |
A-1210477; 1668553-26-1 |
| 17830 |  A1LXW |
1 | C8 H8 O3 | InChI=1S/C8H8O3/c1-5-4-6( 8(10)11)2-3-7(5)9/h2-4,9H ,1H3,(H,10,11); LTFHNKUKQYVHDX-UHFFFAOYSA-N |
Cc1cc(ccc1O)C(=O)O; Cc1cc(ccc1O)C(O)=O | 3-methyl-4-oxidanyl-benzoic acid |
| 17831 |  A1LXX |
3 | C18 H38 N O2 | InChI=1S/C18H37NO2/c1-4-5 -6-7-8-9-10-11-12-13-16-1 9(2,3)17-14-15-18(20)21/h 4-17H2,1-3H3/p+1; ZFVNBVQBIZJUEY-UHFFFAOYSA-O |
CCCCCCCCCCCC[N+](C)(C)CCCC(O)=O; CCCCCCC CCCCC[N+](C)(C)CCCC(=O)O |
4-[dodecyl(dimethyl)-$l^{4}-azanyl]butanoic acid |
| 17832 |  A1LXY CHEMBL494480 DB18910 |
2 | C24 H28 N2 O3 | InChI=1S/C24H28N2O3/c1-3- 26(4-2)23(28)18-10-8-17(9 -11-18)19-16-24(12-14-25- 15-13-24)29-21-7-5-6-20(2 7)22(19)21/h5-11,16,25,27 H,3-4,12-15H2,1-2H3; OPIKUXLJQFYMSC-UHFFFAOYSA-N |
CCN(CC)C(=O)c1ccc(cc1)C2=CC3(CCNCC3)Oc4c ccc(O)c24; CCN(CC)C(=O)c1ccc(cc1)C2=CC3( CCNCC3)Oc4c2c(ccc4)O |
~{N},~{N}-diethyl-4-(5-oxidanylspiro[chromene-2,4'-piperidine]-4-yl)benzamide |
| 17833 |  A1LY0 |
4 | C53 H67 N9 O6 S2 | InChI=1S/C53H67N9O6S2/c1- 31-33(3)70-52-45(31)46-36 -21-23-39(24-22-36)68-26- 14-10-12-16-43(64)58-48(5 3(5,6)7)51(67)61-29-38(63 )27-42(61)50(66)57-40(35- 17-19-37(20-18-35)47-32(2 )55-30-69-47)15-11-8-9-13 -25-54-44(65)28-41(56-46) 49-60-59-34(4)62(49)52/h1 7-24,30,38,40-42,48,63H,8 -16,25-29H2,1-7H3,(H,54,6 5)(H,57,66)(H,58,64)/t38- ,40+,41+,42+,48-/m1/s1; YABHYBSKVQYRGI-SVRJHHFNSA-N |
Cc1c(sc-2c1C3=NC(CC(=O)NCCCCCCC(NC(=O)C4 CC(CN4C(=O)C(NC(=O)CCCCCOc5ccc3cc5)C(C)( C)C)O)c6ccc(cc6)c7c(ncs7)C)c8n2c(nn8)C)C ; Cc1c(sc-2c1C3=N[C@@H](CC(=O)NCCCCCC[C@ H](NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H](NC (=O)CCCCCOc5ccc3cc5)C(C)(C)C)O)c6ccc(cc6 )c7c(ncs7)C)c8n2c(nn8)C)C; Cc1sc2n3c(C)n nc3[CH]4CC(=O)NCCCCCC[CH](NC(=O)[CH]5C[C H](O)CN5C(=O)[CH](NC(=O)CCCCCOc6ccc(cc6) C(=N4)c2c1C)C(C)(C)C)c7ccc(cc7)c8scnc8C; Cc1sc2n3c(C)nnc3[C@@H]4CC(=O)NCCCCCC[C@ H](NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@@H] (NC(=O)CCCCCOc6ccc(cc6)C(=N4)c2c1C)C(C)( C)C)c7ccc(cc7)c8scnc8C |
SHD931 |
| 17834 |  A1LY1 CHEMBL3686884 DB21222 |
2 | C32 H37 N5 O6 | InChI=1S/C32H37N5O6/c1-33 -32(40)37-14-10-25-19-29( 28(21-27(25)37)42-18-17-4 1-2)43-26-7-11-34-30(20-2 6)35-31(39)24-5-3-22(4-6- 24)23-8-12-36(13-9-23)15- 16-38/h3-7,10-11,14,19-21 ,23,38H,8-9,12-13,15-18H2 ,1-2H3,(H,33,40)(H,34,35, 39); IBHOLSBDZMIPPT-UHFFFAOYSA-N |
CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(cc4) C5CCN(CCO)CC5)c3)c(OCCOC)cc12; CNC(=O)n1 ccc2c1cc(c(c2)Oc3ccnc(c3)NC(=O)c4ccc(cc4 )C5CCN(CC5)CCO)OCCOC |
Tasurgratinib; E-7090 |
| 17835 |  A1LY2 CHEMBL82298 |
1 | C9 H9 N3 | InChI=1S/C9H9N3/c1-3-10-4 -2-8(1)5-9-6-11-7-12-9/h1 -4,6-7H,5H2,(H,11,12); DFVSGZHJSIEEQQ-UHFFFAOYSA-N |
C(c1ccncc1)c2c[nH]cn2; c1cnccc1Cc2c[nH]c n2 |
4-(1H-imidazol-4-ylmethyl)pyridine |
| 17836 |  A1LY3 CHEMBL19173 |
1 | C13 H16 N2 O | InChI=1S/C13H16N2O/c1-2-5 -12(6-3-1)10-16-8-4-7-13- 9-14-11-15-13/h1-3,5-6,9, 11H,4,7-8,10H2,(H,14,15); WNWALBVQAAIULR-UHFFFAOYSA-N |
c1ccc(cc1)COCCCc2cnc[nH]2; C(COCc1ccccc1 )Cc2[nH]cnc2 |
5-(3-phenylmethoxypropyl)-1H-imidazole |
| 17837 |  A1LY4 CHEMBL18661 |
2 | C9 H15 N3 | InChI=1S/C9H15N3/c1-3-10- 4-2-8(1)5-9-6-11-7-12-9/h 6-8,10H,1-5H2,(H,11,12); MCNGUYXRBCIGOV-UHFFFAOYSA-N |
c1c([nH]cn1)CC2CCNCC2; C1CC(CCN1)Cc2[nH] cnc2 |
4-(1H-imidazol-5-ylmethyl)piperidine |
| 17838 |  A1LYA |
0 | C42 H82 N O8 P | InChI=1S/C42H82NO8P/c1-6- 8-10-12-14-16-18-20-21-23 -25-27-29-31-33-35-42(45) 51-40(39-50-52(46,47)49-3 7-36-43(3,4)5)38-48-41(44 )34-32-30-28-26-24-22-19- 17-15-13-11-9-7-2/h17,19, 40H,6-16,18,20-39H2,1-5H3 /b19-17+/t40-/m1/s1; LJUDFFWSOQEQKW-NTUCYIKDSA-N |
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC CCC/C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C )C; CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)C CCCCCCC=CCCCCCC)CO[P]([O-])(=O)OCC[N+](C )(C)C; CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC( =O)CCCCCCC\C=C\CCCCCC)CO[P]([O-])(=O)OCC [N+](C)(C)C; CCCCCCCCCCCCCCCCCC(=O)OC(CO C(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N +](C)(C)C |
[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-octadecanoyloxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate |
| 17839 |  A1LYC CHEMBL594671 |
2 | C14 H15 Cl N2 O S | InChI=1S/C14H15ClN2OS/c1- 9(2)12(10-3-5-11(15)6-4-1 0)13(18)17-14-16-7-8-19-1 4/h3-9,12H,1-2H3,(H,16,17 ,18)/t12-/m0/s1; AZYDQCGCBQYFSE-LBPRGKRZSA-N |
CC(C)[CH](C(=O)Nc1sccn1)c2ccc(Cl)cc2; CC (C)[C@H](C(=O)Nc1sccn1)c2ccc(Cl)cc2; CC( C)C(c1ccc(cc1)Cl)C(=O)Nc2nccs2; CC(C)[C@ @H](c1ccc(cc1)Cl)C(=O)Nc2nccs2 |
(2~{S})-2-(4-chlorophenyl)-3-methyl-~{N}-(1,3-thiazol-2-yl)butanamide |
| 17840 |  A1LYD CHEMBL3353541 DB15406 |
1 | C25 H25 Cl N2 O4 S | InChI=1S/C25H25ClN2O4S/c1 -25(11-13-28(25)23(31)20- 16-33-21-9-3-2-8-19(20)21 )24(32)27(12-5-10-22(29)3 0)15-17-6-4-7-18(26)14-17 /h2-4,6-9,14,16H,5,10-13, 15H2,1H3,(H,29,30)/t25-/m 1/s1; MPMKMQHJHDHPBE-RUZDIDTESA-N |
CC1(CCN1C(=O)c2csc3c2cccc3)C(=O)N(CCCC(= O)O)Cc4cccc(c4)Cl; C[C@@]1(CCN1C(=O)c2cs c3ccccc23)C(=O)N(CCCC(O)=O)Cc4cccc(Cl)c4 ; C[C]1(CCN1C(=O)c2csc3ccccc23)C(=O)N(CC CC(O)=O)Cc4cccc(Cl)c4; C[C@@]1(CCN1C(=O) c2csc3c2cccc3)C(=O)N(CCCC(=O)O)Cc4cccc(c 4)Cl |
GLPG-0974; 4-[[(2~{R})-1-(1-benzothiophen-3-ylcarbonyl)-2-methyl-azetidin-2-yl]carbonyl-[(3-chlorophenyl)methyl]amino]butanoic acid |
| 17841 |  A1LYE |
4 | C11 H16 N4 O2 | InChI=1S/C11H16N4O2/c1-6( 2)9-11(17)14-8(10(16)15-9 )3-7-4-12-5-13-7/h4-6,8-9 H,3H2,1-2H3,(H,12,13)(H,1 4,17)(H,15,16)/t8-,9-/m0/ s1; CNEIXWVYFRHWEJ-IUCAKERBSA-N |
CC(C)[CH]1NC(=O)[CH](Cc2c[nH]cn2)NC1=O; CC(C)C1C(=O)NC(C(=O)N1)Cc2c[nH]cn2; CC(C )[C@H]1C(=O)N[C@H](C(=O)N1)Cc2c[nH]cn2; CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC1= O |
(3~{S},6~{S})-3-(1~{H}-imidazol-4-ylmethyl)-6-propan-2-yl-piperazine-2,5-dione |
| 17842 |  A1LYF |
4 | C11 H14 N4 O2 | InChI=1S/C11H14N4O2/c1-6( 2)9-11(17)14-8(10(16)15-9 )3-7-4-12-5-13-7/h3-6,9H, 1-2H3,(H,12,13)(H,14,17)( H,15,16)/b8-3-/t9-/m0/s1; VFDJEJCELMPUBS-CHDHTGKKSA-N |
CC(C)[C@H]1C(=O)N/C(=C\c2c[nH]cn2)/C(=O) N1; CC(C)[C@@H]1NC(=O)\C(NC1=O)=C\c2c[nH ]cn2; CC(C)C1C(=O)NC(=Cc2c[nH]cn2)C(=O)N 1; CC(C)[CH]1NC(=O)C(NC1=O)=Cc2c[nH]cn2 |
(3~{Z},6~{S})-3-(1~{H}-imidazol-4-ylmethylidene)-6-propan-2-yl-piperazine-2,5-dione |
| 17843 |  A1LYG |
1 | C13 H16 O4 | InChI=1S/C13H16O4/c1-7-3- 9(12(17-2)6-11(7)14)4-8-5 -10(8)13(15)16/h3,6,8,10, 14H,4-5H2,1-2H3,(H,15,16) /t8-,10+/m1/s1; DVSCOKYOSRODMZ-SCZZXKLOSA-N |
Cc1cc(c(cc1O)OC)CC2CC2C(=O)O; COc1cc(O)c (C)cc1C[CH]2C[CH]2C(O)=O; Cc1cc(c(cc1O)O C)C[C@@H]2C[C@@H]2C(=O)O; COc1cc(O)c(C)c c1C[C@@H]2C[C@@H]2C(O)=O |
(1~{S},2~{S})-2-[(2-methoxy-5-methyl-4-oxidanyl-phenyl)methyl]cyclopropane-1-carboxylic acid |
| 17844 |  A1LYJ |
6 | C12 H12 N2 O3 S | InChI=1S/C12H12N2O3S/c1-1 6-8-5-3-4-7(10(8)17-2)6-9 -11(15)14-12(13)18-9/h3-6 H,1-2H3,(H2,13,14,15)/b9- 6+; GUZXOEURHZVATE-RMKNXTFCSA-N |
[H]/N=C\1/NC(=O)/C(=C\c2cccc(c2OC)OC)/S1 ; COc1cccc(C=C2SC(=N)NC2=O)c1OC; COc1ccc c(c1OC)C=C2C(=O)NC(=N)S2; COc1cccc(/C=C2 /SC(=N)NC2=O)c1OC |
(5E)-2-azanylidene-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one |
| 17845 |  A1LYK |
0 | C17 H17 N O3 | InChI=1S/C17H17NO3/c1-18( 2)9-10-20-12-7-8-16-14(11 -12)17(19)13-5-3-4-6-15(1 3)21-16/h3-8,11H,9-10H2,1 -2H3; ZMRHVXPPMFZZHV-UHFFFAOYSA-N |
CN(C)CCOc1ccc2c(c1)C(=O)c3ccccc3O2; CN(C )CCOc1ccc2Oc3ccccc3C(=O)c2c1 |
2-[2-(dimethylamino)ethoxy]xanthen-9-one |
| 17846 |  A1LYL CHEMBL1645555 |
0 | C16 H19 N3 O | InChI=1S/C16H19N3O/c1-11- 16-14(6-7-17-11)13-5-4-12 (10-15(13)18-16)20-9-8-19 (2)3/h4-7,10,18H,8-9H2,1- 3H3; RMAYMVOWWDYRGB-UHFFFAOYSA-N |
CN(C)CCOc1ccc2c([nH]c3c(C)nccc23)c1; Cc1 c2c(ccn1)c3ccc(cc3[nH]2)OCCN(C)C |
~{N},~{N}-dimethyl-2-[(1-methyl-9~{H}-pyrido[3,4-b]indol-7-yl)oxy]ethanamine |
| 17847 |  A1LYN |
5 | C10 H22 O3 | InChI=1S/C10H22O3/c11-8-6 -4-2-1-3-5-7-10(13)9-12/h 10-13H,1-9H2/t10-/m0/s1; RHINSRUDDXGHLV-JTQLQIEISA-N |
OCCCCCCCC[CH](O)CO; C(CCCCO)CCCC(CO)O; C (CCCCO)CCC[C@@H](CO)O; OCCCCCCCC[C@H](O) CO |
(2S)-decane-1,2,10-triol |
| 17848 |  A1LYO |
0 | C58 H70 N26 O12 | InChI=1S/C58H70N26O12/c1- 77-21-29-17-35(77)51(89)6 1-13-9-33(59)49(87)75-41- 27-83(7)47(73-41)57(95)67 -31-19-38(80(4)23-31)54(9 2)64-16-12-44(86)70-40-26 -82(6)46(72-40)56(94)66-3 0-18-36(78(2)22-30)52(90) 62-14-10-34(60)50(88)76-4 2-28-84(8)48(74-42)58(96) 68-32-20-37(79(3)24-32)53 (91)63-15-11-43(85)69-39- 25-81(5)45(71-39)55(93)65 -29/h17-28,33-34H,9-16,59 -60H2,1-8H3,(H,61,89)(H,6 2,90)(H,63,91)(H,64,92)(H ,65,93)(H,66,94)(H,67,95) (H,68,96)(H,69,85)(H,70,8 6)(H,75,87)(H,76,88)/t33- ,34-/m1/s1; QKAIZNHPQCMMDA-KKLWWLSJSA-N |
Cn1cc2NC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(= O)c5nc(NC(=O)[C@H](N)CCNC(=O)c6cc(NC(=O) c7nc(NC(=O)CCNC(=O)c8cc(NC(=O)c9nc(NC(=O )[C@H](N)CCNC(=O)c1c2)cn9C)cn8C)cn7C)cn6 C)cn5C)cn4C)cn3C; Cn1cc2cc1C(=O)NCCC(C(= O)Nc3cn(c(n3)C(=O)Nc4cc(n(c4)C)C(=O)NCCC (=O)Nc5cn(c(n5)C(=O)Nc6cc(n(c6)C)C(=O)NC CC(C(=O)Nc7cn(c(n7)C(=O)Nc8cc(n(c8)C)C(= O)NCCC(=O)Nc9cn(c(n9)C(=O)N2)C)C)N)C)C)N ; Cn1cc2NC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC (=O)c5nc(NC(=O)[CH](N)CCNC(=O)c6cc(NC(=O )c7nc(NC(=O)CCNC(=O)c8cc(NC(=O)c9nc(NC(= O)[CH](N)CCNC(=O)c1c2)cn9C)cn8C)cn7C)cn6 C)cn5C)cn4C)cn3C; Cn1cc2cc1C(=O)NCC[C@H] (C(=O)Nc3cn(c(n3)C(=O)Nc4cc(n(c4)C)C(=O) NCCC(=O)Nc5cn(c(n5)C(=O)Nc6cc(n(c6)C)C(= O)NCC[C@H](C(=O)Nc7cn(c(n7)C(=O)Nc8cc(n( c8)C)C(=O)NCCC(=O)Nc9cn(c(n9)C(=O)N2)C)C )N)C)C)N |
(1^2Z,4^2Z,11^2Z,14^2Z,22^2Z,25^2Z,32^2Z,35^2Z,19R,40R)-1^1,4^1,11^1,14^1,22^1,25^1,32^1,35^1-octamethyl-2,5,9,12,15,20,23,26,30,33,36,41-dodecaoxo-1^1H,4^1H,11^1H,14^1H,22^1H,25^1H,32^1H,35^1H-3,6,10,13,16,21,24,27,31,34,37,42-dodecaaza-1(2,4),11,22,32(4,2)-tetraimidazola-4,14,25,35(4,2)-tetrapyrrolacyclodotetracontaphane-19,40-diaminium |
| 17849 |  A1LYQ CHEMBL5413017 |
2 | C21 H16 Cl N3 O5 | InChI=1S/C21H16ClN3O5/c1- 11-6-13(7-12(2)18(11)28-1 0-17(26)27)19-24-16-9-23- 21(25-20(16)30-19)29-15-5 -3-4-14(22)8-15/h3-9H,10H 2,1-2H3,(H,26,27); WRBZNIUFAKIIQG-UHFFFAOYSA-N |
Cc1cc(cc(c1OCC(=O)O)C)c2nc3cnc(nc3o2)Oc4 cccc(c4)Cl; Cc1cc(cc(C)c1OCC(O)=O)c2oc3n c(Oc4cccc(Cl)c4)ncc3n2 |
SAR247799; 2-[4-[5-(3-chloranylphenoxy)-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]-2,6-dimethyl-phenoxy]ethanoic acid |
| 17850 |  A1LYT |
8 | C20 H30 O3 | InChI=1S/C20H30O3/c1-12(2 )15-8-9-20(5,18(15)19(22) 23)10-17-13(3)6-7-16(17)1 4(4)11-21/h8-9,11-14,16-1 7H,6-7,10H2,1-5H3,(H,22,2 3)/t13-,14+,16-,17-,20+/m 1/s1; VQPPHPCZHCLABH-AENLNBOZSA-N |
C[C@@H]1CC[C@H]([C@@H]1C[C@@]2(C=CC(=C2C (=O)O)C(C)C)C)[C@@H](C)C=O; CC1CCC(C1CC2 (C=CC(=C2C(=O)O)C(C)C)C)C(C)C=O; CC(C)C1 =C(C(O)=O)[C](C)(C[CH]2[CH](C)CC[CH]2[CH ](C)C=O)C=C1; CC(C)C1=C(C(O)=O)[C@](C)(C [C@@H]2[C@H](C)CC[C@@H]2[C@@H](C)C=O)C=C 1 |
(5R)-5-methyl-5-[[(1R,2R,5R)-2-methyl-5-[(2R)-1-oxidanylidenepropan-2-yl]cyclopentyl]methyl]-2-propan-2-yl-cyclopenta-1,3-diene-1-carboxylic acid |
| 17851 |  A1LYU |
1 | C25 H18 O4 | InChI=1S/C25H18O4/c1-15-1 4-20(26)29-24-18(15)12-13 -19-22(24)21(16-8-4-2-5-9 -16)25(28-19)23(27)17-10- 6-3-7-11-17/h2-14,23,27H, 1H3/t23-/m0/s1; YVAAPHRLEUACEA-QHCPKHFHSA-N |
CC1=CC(=O)Oc2c1ccc3oc([CH](O)c4ccccc4)c( c5ccccc5)c23; CC1=CC(=O)Oc2c1ccc3c2c(c(o 3)C(c4ccccc4)O)c5ccccc5; CC1=CC(=O)Oc2c1 ccc3oc([C@@H](O)c4ccccc4)c(c5ccccc5)c23; CC1=CC(=O)Oc2c1ccc3c2c(c(o3)[C@H](c4ccc cc4)O)c5ccccc5 |
4-methyl-8-[(S)-oxidanyl(phenyl)methyl]-9-phenyl-furo[2,3-h]chromen-2-one |
| 17852 |  A1LYV CHEMBL5430997 |
1 | C17 H13 F3 N2 O6 | InChI=1S/C17H13F3N2O6/c18 -17(19,20)28-10-6-4-9(5-7 -10)11-2-1-3-12(21-11)15( 25)22-13(16(26)27)8-14(23 )24/h1-7,13H,8H2,(H,22,25 )(H,23,24)(H,26,27)/t13-/ m0/s1; TUTOXIPIHTUWDS-ZDUSSCGKSA-N |
OC(=O)C[CH](NC(=O)c1cccc(n1)c2ccc(OC(F)( F)F)cc2)C(O)=O; OC(=O)C[C@H](NC(=O)c1ccc c(n1)c2ccc(OC(F)(F)F)cc2)C(O)=O; c1cc(nc (c1)C(=O)N[C@@H](CC(=O)O)C(=O)O)c2ccc(cc 2)OC(F)(F)F; c1cc(nc(c1)C(=O)NC(CC(=O)O) C(=O)O)c2ccc(cc2)OC(F)(F)F |
(2~{S})-2-[[6-[4-(trifluoromethyloxy)phenyl]pyridin-2-yl]carbonylamino]butanedioic acid |
| 17853 |  A1LYW |
3 | C48 H68 O4 | InChI=1S/C48H68O4/c1-12-1 3-14-15-16-27-44(50)51-42 -34-46(9,10)48(47(11,35-4 2)52-48)31-30-39(5)26-20- 24-37(3)22-18-17-21-36(2) 23-19-25-38(4)28-29-43-40 (6)32-41(49)33-45(43,7)8/ h16-31,41-42,49H,12-15,32 -35H2,1-11H3/b18-17+,23-1 9+,24-20+,27-16-,29-28+,3 1-30+,36-21+,37-22+,38-25 +,39-26+/t41-,42+,47+,48- /m1/s1; RYRZHZDRYZHUCF-CKQNEJSZSA-N |
CCCCC\C=C/C(=O)O[C@H]1CC(C)(C)[C@]2(O[C@ @]2(C)C1)\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C( C)\C=C\C=C(C)\C=C\C3=C(C)C[C@@H](O)CC3(C )C; CCCCC/C=C\C(=O)O[C@@H]1C[C@]2([C@](O 2)(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C( \C)/C=C/C=C(\C)/C=C/C3=C(C[C@H](CC3(C)C) O)C)/C)/C)C; CCCCCC=CC(=O)OC1CC(C2(C(C1) (O2)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C= CC3=C(CC(CC3(C)C)O)C)C)C)(C)C; CCCCCC=CC (=O)O[CH]1CC(C)(C)[C]2(O[C]2(C)C1)C=CC(C )=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC3=C(C) C[CH](O)CC3(C)C |
[(1~{S},3~{S},6~{R})-1,5,5-trimethyl-6-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-yl] (~{Z})-oct-2-enoate; 3-octenoyl-8'-s-cis-antheraxanthin B |
| 17854 |  A1LYX |
3 | C40 H56 O3 | InChI=1S/C40H56O3/c1-29(1 6-12-17-31(3)20-22-37-32( 4)24-35(42)26-39(37,6)7)1 4-10-11-15-30(2)18-13-19- 34(28-41)21-23-38-33(5)25 -36(43)27-40(38,8)9/h10-2 0,22,25,28,35-36,38,42-43 H,21,23-24,26-27H2,1-9H3/ b11-10+,16-12+,18-13+,22- 20+,29-14+,30-15+,31-17+, 34-19-/t35-,36+,38+/m1/s1; FJWGLEVADWWUFR-NJTXIUSISA-N |
CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/ C(=C/C=C/C=C(\C)/C=C/C=C(/CC[C@H]2C(=C[C @@H](CC2(C)C)O)C)\C=O)/C)/C; CC1=C(/C=C/ C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/CC [C@H]2C(=C[C@H](O)CC2(C)C)C)C=O)C(C)(C)C [C@H](O)C1; CC1=C(C(CC(C1)O)(C)C)C=CC(=C C=CC(=CC=CC=C(C)C=CC=C(CCC2C(=CC(CC2(C)C )O)C)C=O)C)C; CC1=C(C=CC(C)=CC=CC(C)=CC= CC=C(C)C=CC=C(CC[CH]2C(=C[CH](O)CC2(C)C) C)C=O)C(C)(C)C[CH](O)C1 |
(2~{Z},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E})-6,11,15-trimethyl-17-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]-2-[2-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]ethyl]heptadeca-2,4,6,8,10,12,14,16-octaenal; Micromonal |
| 17855 |  A1LYY |
3 | C40 H54 O5 | InChI=1S/C40H54O5/c1-27(1 5-12-16-28(2)19-20-40-38( 7,8)25-33(42)26-39(40,9)4 5-40)13-10-11-14-29(3)21- 34-23-31(36(43)44-34)17-1 8-35-30(4)22-32(41)24-37( 35,5)6/h10-16,19-23,32-33 ,35,41-42H,17-18,24-26H2, 1-9H3/b11-10+,15-12+,20-1 9+,27-13+,28-16+,29-14+,3 4-21-/t32-,33-,35-,39+,40 -/m0/s1; JVBLPSSXRSHBAY-OQINAPANSA-N |
CC1=CC(CC(C1CCC2=CC(=CC(=CC=CC=C(C)C=CC= C(C)C=CC34C(CC(CC3(O4)C)O)(C)C)C)OC2=O)( C)C)O; CC1=C[C@@H](CC([C@H]1CCC2=C/C(=C/ C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]34[ C@](O3)(C[C@H](CC4(C)C)O)C)/C)/OC2=O)(C) C)O; CC(=CC=CC=C(C)C=C1OC(=O)C(=C1)CC[CH ]2C(=C[CH](O)CC2(C)C)C)C=CC=C(C)C=C[C]34 O[C]3(C)C[CH](O)CC4(C)C; CC(=C/C=C/C=C(C )/C=C/1OC(=O)C(=C/1)CC[C@H]2C(=C[C@H](O) CC2(C)C)C)\C=C\C=C(C)\C=C\[C@@]34O[C@]3( C)C[C@@H](O)CC4(C)C |
(5~{Z})-3-[2-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]ethyl]-5-[(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E})-2,7,11-trimethyl-13-[(1~{S},4~{S},6~{R})-2,2,6-trimethyl-4-oxidanyl-7-oxabicyclo[4.1.0]heptan-1-yl]trideca-2,4,6,8,10,12-hexaenylidene]furan-2-one; Uriolide |
| 17856 |  A1LYZ |
1 | C22 H31 N3 O6 | InChI=1S/C22H31N3O6/c1-14 (2)10-19(21(28)24-17(12-2 6)11-16-8-9-23-20(16)27)2 5-22(29)31-13-15-4-6-18(3 0-3)7-5-15/h4-7,12,14,16- 17,19H,8-11,13H2,1-3H3,(H ,23,27)(H,24,28)(H,25,29) /t16-,17-,19-/m0/s1; HCIPLFOANXSFSY-LNLFQRSKSA-N |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1= O)C=O)NC(=O)OCc2ccc(cc2)OC; COc1ccc(COC( =O)N[CH](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O )C=O)cc1; COc1ccc(COC(=O)N[C@@H](CC(C)C) C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)cc1; CC (C)CC(C(=O)NC(CC1CCNC1=O)C=O)NC(=O)OCc2c cc(cc2)OC |
(4-methoxyphenyl)methyl ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate |
| 17857 |  A1LZ0 |
1 | C27 H34 F N5 O4 | InChI=1S/C27H34FN5O4/c1-6 -17(7-2)23-22-20(25(34)35 )16-21(29-24(22)33(30-23) 19-10-8-18(28)9-11-19)31- 12-14-32(15-13-31)26(36)3 7-27(3,4)5/h8-11,16-17H,6 -7,12-15H2,1-5H3,(H,34,35 ); INLRCMPKVUBZEU-UHFFFAOYSA-N |
CCC(CC)c1nn(c2ccc(F)cc2)c3nc(cc(C(O)=O)c 13)N4CCN(CC4)C(=O)OC(C)(C)C; CCC(CC)c1c2 c(cc(nc2n(n1)c3ccc(cc3)F)N4CCN(CC4)C(=O) OC(C)(C)C)C(=O)O |
1-(4-fluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid |
| 17858 |  A1LZ1 |
1 | C27 H34 F N5 O4 | InChI=1S/C27H34FN5O4/c1-4 -7-16-37-27(36)32-14-12-3 1(13-15-32)22-17-21(26(34 )35)23-24(18(5-2)6-3)30-3 3(25(23)29-22)20-10-8-19( 28)9-11-20/h8-11,17-18H,4 -7,12-16H2,1-3H3,(H,34,35 ); AIUAISKOQFVGPY-UHFFFAOYSA-N |
CCCCOC(=O)N1CCN(CC1)c2cc(c3c(nn(c3n2)c4c cc(cc4)F)C(CC)CC)C(=O)O; CCCCOC(=O)N1CCN (CC1)c2cc(C(O)=O)c3c(nn(c4ccc(F)cc4)c3n2 )C(CC)CC |
6-(4-butoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid |
| 17859 |  A1LZ2 |
4 | C37 H57 N4 O2 | InChI=1S/C37H56N4O2/c1-6- 7-25-41(27-14-10-22-33(41 )37(43)39-35-30(4)19-16-2 0-31(35)5)26-13-8-11-23-4 0-24-12-9-21-32(40)36(42) 38-34-28(2)17-15-18-29(34 )3/h15-20,32-33H,6-14,21- 27H2,1-5H3,(H-,38,39,42,4 3)/p+1/t32-,33-,41+/m0/s1; LDTYQAIXDFBLCF-JHWKUKDKSA-O |
CCCC[N+]1(CCCCCN2CCCC[CH]2C(=O)Nc3c(C)cc cc3C)CCCC[CH]1C(=O)Nc4c(C)cccc4C; CCCC[N @@+]1(CCCCCN2CCCC[C@H]2C(=O)Nc3c(C)cccc3 C)CCCC[C@H]1C(=O)Nc4c(C)cccc4C; CCCC[N+] 1(CCCCC1C(=O)Nc2c(cccc2C)C)CCCCCN3CCCCC3 C(=O)Nc4c(cccc4C)C; CCCC[N@+]1(CCCC[C@H] 1C(=O)Nc2c(cccc2C)C)CCCCCN3CCCC[C@H]3C(= O)Nc4c(cccc4C)C |
(1~{R},2~{S})-1-butyl-~{N}-(2,6-dimethylphenyl)-1-[5-[(2~{S})-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]pentyl]piperidin-1-ium-2-carboxamide |
| 17860 |  A1LZ3 |
0 | C14 H25 N5 O8 P | InChI=1S/C14H25N5O8P/c15- 9-4-6-19(14(18-9)17-5-2-1 -3-10(16)20)13-12(22)11(2 1)8(27-13)7-26-28(23,24)2 5/h4,6,8,11-13,21-22H,1-3 ,5,7H2,(H2,16,20)(H3,15,1 7,18)(H2,23,24,25)/p+1/t8 -,11-,12-,13-/m1/s1; SABJJGCQRBWSOB-HUXSOILUSA-O |
Nc1cc[n]([C@@H]2O[C@H](CO[P](O)(O)=O)[C@ @H](O)[C@H]2O)c(NCCCCC([NH2+])=O)n1; Nc1 cc[n]([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[C H]2O)c(NCCCCC([NH2+])=O)n1; C1=C(N=C([N] (=C1)C2C(C(C(O2)COP(=O)(O)O)O)O)NCCCCC(= O)[NH2+])N; C1=C(N=C([N](=C1)[C@H]2[C@@H ]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)NCCCCC (=O)[NH2+])N |
[(2~{R},3~{S},4~{R},5~{R})-5-[4-azanyl-2-[(5-azanyl-5-oxidanylidene-pentyl)amino]pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphite |
| 17861 |  A1LZ4 |
2 | C11 H11 B Cl O5 | InChI=1S/C11H11BClO5/c1-6 (11(14)15)4-10-8-3-2-7(13 )5-9(8)12(16,17)18-10/h2- 3,5,10,16-17H,1,4H2,(H,14 ,15)/q+1/t10-/m1/s1; SGRBFLNXBYZQFQ-SNVBAGLBSA-N |
OC(=O)C(=C)C[CH]1O[B+](O)(O)c2cc(Cl)ccc1 2; [B+]1(c2cc(ccc2[C@H](O1)CC(=C)C(=O)O) Cl)(O)O; [B+]1(c2cc(ccc2C(O1)CC(=C)C(=O) O)Cl)(O)O; OC(=O)C(=C)C[C@H]1O[B+](O)(O) c2cc(Cl)ccc12 |
2-[[(3~{R})-6-chloranyl-1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-3-yl]methyl]prop-2-enoic acid |
| 17862 |  A1LZ5 |
2 | C28 H31 N3 O | InChI=1S/C28H31N3O/c1-19- 6-10-22(31-16-14-30(2)15- 17-31)18-24(19)27(32)29-2 8(12-13-28)25-11-9-21-8-7 -20-4-3-5-23(25)26(20)21/ h3-6,9-11,18H,7-8,12-17H2 ,1-2H3,(H,29,32); OZFSYRYXVDORMK-UHFFFAOYSA-N |
CN1CCN(CC1)c2ccc(C)c(c2)C(=O)NC3(CC3)c4c cc5CCc6cccc4c56; Cc1ccc(cc1C(=O)NC2(CC2) c3ccc4c5c3cccc5CC4)N6CCN(CC6)C |
~{N}-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide |
| 17863 |  A1LZ6 |
1 | C32 H36 N4 O3 | InChI=1S/C32H36N4O3/c1-20 -7-8-21(36-18-22(19-36)35 -15-13-31(2,39)14-16-35)1 7-25(20)29(37)33-32(11-12 -32)26-9-10-27-28-23(26)5 -4-6-24(28)30(38)34(27)3/ h4-10,17,22,39H,11-16,18- 19H2,1-3H3,(H,33,37); IHUOWXQOCOSXSU-UHFFFAOYSA-N |
Cc1ccc(cc1C(=O)NC2(CC2)c3ccc4c5c3cccc5C( =O)N4C)N6CC(C6)N7CCC(CC7)(C)O; CN1C(=O)c 2cccc3c(ccc1c23)C4(CC4)NC(=O)c5cc(ccc5C) N6CC(C6)N7CCC(C)(O)CC7 |
2-methyl-~{N}-[1-(1-methyl-2-oxidanylidene-benzo[cd]indol-6-yl)cyclopropyl]-5-[3-(4-methyl-4-oxidanyl-piperidin-1-yl)azetidin-1-yl]benzamide |
| 17864 |  A1LZ7 |
2 | C30 H35 N3 O | InChI=1S/C30H35N3O/c1-4-3 2-16-17-33(19-21(32)3)24- 12-8-20(2)26(18-24)29(34) 31-30(14-15-30)27-13-11-2 3-10-9-22-6-5-7-25(27)28( 22)23/h5-8,11-13,18,21H,4 ,9-10,14-17,19H2,1-3H3,(H ,31,34)/t21-/m0/s1; CVNXPJQPKSLBEK-NRFANRHFSA-N |
CCN1CCN(C[C@@H]1C)c2ccc(C)c(c2)C(=O)NC3( CC3)c4ccc5CCc6cccc4c56; CCN1CCN(C[CH]1C) c2ccc(C)c(c2)C(=O)NC3(CC3)c4ccc5CCc6cccc 4c56; CCN1CCN(C[C@@H]1C)c2ccc(c(c2)C(=O) NC3(CC3)c4ccc5c6c4cccc6CC5)C; CCN1CCN(CC 1C)c2ccc(c(c2)C(=O)NC3(CC3)c4ccc5c6c4ccc c6CC5)C |
~{N}-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-5-[(3~{S})-4-ethyl-3-methyl-piperazin-1-yl]-2-methyl-benzamide |
| 17865 |  A1LZ8 |
2 | C28 H28 N4 O2 | InChI=1S/C28H28N4O2/c1-16 -6-7-19(32-14-17-12-18(15 -32)29-17)13-22(16)26(33) 30-28(10-11-28)23-8-9-24- 25-20(23)4-3-5-21(25)27(3 4)31(24)2/h3-9,13,17-18,2 9H,10-12,14-15H2,1-2H3,(H ,30,33)/t17-,18+; NSNJCLUPOYTRHK-HDICACEKSA-N |
Cc1ccc(cc1C(=O)NC2(CC2)c3ccc4c5c3cccc5C( =O)N4C)N6C[C@H]7C[C@@H](C6)N7; CN1C(=O)c 2cccc3c(ccc1c23)C4(CC4)NC(=O)c5cc(ccc5C) N6C[CH]7C[CH](C6)N7; CN1C(=O)c2cccc3c(cc c1c23)C4(CC4)NC(=O)c5cc(ccc5C)N6C[C@H]7C [C@@H](C6)N7; Cc1ccc(cc1C(=O)NC2(CC2)c3c cc4c5c3cccc5C(=O)N4C)N6CC7CC(C6)N7 |
5-[(1~{R},5~{S})-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-methyl-~{N}-[1-(1-methyl-2-oxidanylidene-benzo[cd]indol-6-yl)cyclopropyl]benzamide |
| 17866 |  A1LZ9 |
1 | C31 H31 F N4 O4 | InChI=1S/C31H31FN4O4/c1-4 -20(5-2)28-27-25(31(37)38 )17-23(33-29(27)36(35-28) 24-13-11-22(32)12-14-24)1 5-16-39-18-26-19(3)40-30( 34-26)21-9-7-6-8-10-21/h6 -14,17,20H,4-5,15-16,18H2 ,1-3H3,(H,37,38); CTCYZMSETGDZGG-UHFFFAOYSA-N |
CCC(CC)c1nn(c2ccc(F)cc2)c3nc(CCOCc4nc(oc 4C)c5ccccc5)cc(C(O)=O)c13; CCC(CC)c1c2c( cc(nc2n(n1)c3ccc(cc3)F)CCOCc4c(oc(n4)c5c cccc5)C)C(=O)O |
1-(4-fluorophenyl)-6-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]ethyl]-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid |
| 17867 |  A1LZA CHEMBL5196543 |
28 | C24 H26 N4 O | InChI=1S/C24H26N4O/c1-18- 7-5-6-10-20(18)16-27-13-1 4-28-22-11-12-26(15-19-8- 3-2-4-9-19)17-21(22)23(29 )25-24(27)28/h2-10H,11-17 H2,1H3; CPQVAKZHOMXNHY-UHFFFAOYSA-N |
Cc1ccccc1CN2CCN3C4=C(CN(CC4)Cc5ccccc5)C( =O)N=C23; Cc1ccccc1CN2CCN3C2=NC(=O)C4=C3 CCN(C4)Cc5ccccc5 |
5-[(2-methylphenyl)methyl]-11-(phenylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one |
| 17868 |  A1LZB CHEMBL5589915 |
1 | C24 H30 N4 O4 S | InChI=1S/C24H30N4O4S/c1-2 6-14-20(19-5-3-4-6-22(19) 32-16-18-7-8-18)23-21(24( 26)29)15-27(25-23)13-17-9 -11-28(12-10-17)33(2,30)3 1/h3-6,14-15,17-18H,7-13, 16H2,1-2H3; GKCQEDVRGDZCTD-UHFFFAOYSA-N |
CN1C=C(c2c(cn(n2)CC3CCN(CC3)S(=O)(=O)C)C 1=O)c4ccccc4OCC5CC5; CN1C=C(c2ccccc2OCC3 CC3)c4nn(CC5CCN(CC5)[S](C)(=O)=O)cc4C1=O |
7-[2-(cyclopropylmethoxy)phenyl]-5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazolo[4,3-c]pyridin-4-one |
| 17869 |  A1LZC CHEMBL5594256 |
1 | C24 H32 Cl N5 O5 S | InChI=1S/C24H32ClN5O5S/c1 -16-11-30(36(3,32)33)7-6- 28(16)13-18-10-19-22(35-1 8)20(14-27(2)24(19)31)23- 26-21(25)15-29(23)12-17-4 -8-34-9-5-17/h10,14-17H,4 -9,11-13H2,1-3H3/t16-/m1/ s1; XJYBADUHHJIETJ-MRXNPFEDSA-N |
C[CH]1CN(CCN1Cc2oc3c(c2)C(=O)N(C)C=C3c4n c(Cl)cn4CC5CCOCC5)[S](C)(=O)=O; C[C@@H]1 CN(CCN1Cc2oc3c(c2)C(=O)N(C)C=C3c4nc(Cl)c n4CC5CCOCC5)[S](C)(=O)=O; CC1CN(CCN1Cc2c c3c(o2)C(=CN(C3=O)C)c4nc(cn4CC5CCOCC5)Cl )S(=O)(=O)C; C[C@@H]1CN(CCN1Cc2cc3c(o2)C (=CN(C3=O)C)c4nc(cn4CC5CCOCC5)Cl)S(=O)(= O)C |
7-[4-chloro-1-(tetrahydropyran-4-ylmethyl)imidazol-2-yl]-5-methyl-2-{[(2R)-2-methyl-4-methylsulfonyl-piperazin-1-yl]methyl}furo[3,2-c]pyridin-4-one |
| 17870 |  A1LZE CHEMBL5590578 |
1 | C19 H25 N5 O4 S | InChI=1S/C19H25N5O4S/c1-1 3-10-24(29(4,26)27)8-7-23 (13)11-14-9-15-18(28-14)1 6(12-21(2)19(15)25)17-5-6 -22(3)20-17/h5-6,9,12-13H ,7-8,10-11H2,1-4H3/t13-/m 1/s1; XQODQNSFZKRZIC-CYBMUJFWSA-N |
C[C@@H]1CN(CCN1Cc2oc3C(=CN(C)C(=O)c3c2)c 4ccn(C)n4)[S](C)(=O)=O; C[CH]1CN(CCN1Cc2 oc3C(=CN(C)C(=O)c3c2)c4ccn(C)n4)[S](C)(= O)=O; C[C@@H]1CN(CCN1Cc2cc3c(o2)C(=CN(C3 =O)C)c4ccn(n4)C)S(=O)(=O)C; CC1CN(CCN1Cc 2cc3c(o2)C(=CN(C3=O)C)c4ccn(n4)C)S(=O)(= O)C |
5-methyl-2-{[(2R)-2-methyl-4-methylsulfonyl-piperazin-1-yl]methyl}-7-(1-methylpyrazol-3-yl)furo[3,2-c]pyridin-4-one |
| 17871 |  A1LZF CHEMBL5584185 |
1 | C23 H26 N6 O | InChI=1S/C23H26N6O/c1-26- 15-19(21-9-10-27(2)24-21) 22-20(23(26)30)16-29(25-2 2)14-18-8-11-28(13-18)12- 17-6-4-3-5-7-17/h3-7,9-10 ,15-16,18H,8,11-14H2,1-2H 3/t18-/m0/s1; VXGZVULSEFHJSP-SFHVURJKSA-N |
Cn1ccc(n1)C2=CN(C)C(=O)c3cn(C[CH]4CCN(C4 )Cc5ccccc5)nc23; Cn1ccc(n1)C2=CN(C(=O)c3 c2nn(c3)CC4CCN(C4)Cc5ccccc5)C; Cn1ccc(n1 )C2=CN(C(=O)c3c2nn(c3)C[C@H]4CCN(C4)Cc5c cccc5)C; Cn1ccc(n1)C2=CN(C)C(=O)c3cn(C[C @H]4CCN(C4)Cc5ccccc5)nc23 |
2-{[(3S)-1-benzylpyrrolidin-3-yl]methyl}-5-methyl-7-(1-methylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-one |
| 17872 |  A1LZG |
2 | C20 H30 O3 | InChI=1S/C20H30O3/c1-11(2 )16-8-14-7-13(10-21)15-6- 5-12(3)17(15)9-20(14,4)18 (16)19(22)23/h10-15,17H,5 -9H2,1-4H3,(H,22,23)/t12- ,13+,14-,15+,17-,20-/m1/s 1; WHZYJBLNTIYKIO-JXWLXEMXSA-N |
C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@H](C[ C@H]2C=O)CC(=C3C(=O)O)C(C)C)C; CC1CCC2C1 CC3(C(CC2C=O)CC(=C3C(=O)O)C(C)C)C; CC(C) C1=C(C(O)=O)[C@]2(C)C[C@@H]3[C@H](C)CC[C @H]3[C@@H](C[C@@H]2C1)C=O; CC(C)C1=C(C(O )=O)[C]2(C)C[CH]3[CH](C)CC[CH]3[CH](C[CH ]2C1)C=O |
(3aR,5R,5aR,8R,8aR,9aR)-5-methanoyl-8,9a-dimethyl-2-propan-2-yl-3,3a,4,5,5a,6,7,8,8a,9-decahydrocyclopenta[g]azulene-1-carboxylic acid |
| 17873 |  A1LZH |
4 | C20 H28 O3 | InChI=1S/C20H28O3/c1-11(2 )16-7-13-8-19(10-21)15-6- 5-12(3)14(15)9-18(13,4)20 (16,19)17(22)23/h7,10-15H ,5-6,8-9H2,1-4H3,(H,22,23 )/t12-,13+,14-,15-,18-,19 +,20-/m1/s1; PREPDMQKKFKALX-JUZOJGAKSA-N |
CC(C)C1=C[CH]2C[C]3(C=O)[CH]4CC[CH](C)[C H]4C[C]2(C)[C]13C(O)=O; CC(C)C1=C[C@H]2C [C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@] 2(C)[C@]13C(O)=O; C[C@@H]1CC[C@@H]2[C@@H ]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C) C)C(=O)O)C=O)C; CC1CCC2C1CC3(C4CC2(C3(C( =C4)C(C)C)C(=O)O)C=O)C |
deoxysordaricin |
| 17874 |  A1LZJ |
1 | C26 H23 F N6 | InChI=1S/C26H23FN6/c1-16- 2-4-17(5-3-16)22-23(18-6- 7-19(15-28)21(27)14-18)32 -26(25-24(22)30-10-11-31- 25)33-12-8-20(29)9-13-33/ h2-7,10-11,14,20H,8-9,12- 13,29H2,1H3; BISBXLFNGMDQKO-UHFFFAOYSA-N |
Cc1ccc(cc1)c2c(nc(N3CCC(N)CC3)c4nccnc24) c5ccc(C#N)c(F)c5; Cc1ccc(cc1)c2c3c(c(nc2 c4ccc(c(c4)F)C#N)N5CCC(CC5)N)nccn3 |
4-[5-(4-azanylpiperidin-1-yl)-8-(4-methylphenyl)pyrido[3,4-b]pyrazin-7-yl]-2-fluoranyl-benzenecarbonitrile |
| 17875 |  A1LZK |
1 | C20 H28 O3 | InChI=1S/C20H28O3/c1-12(2 )15-8-9-20(5,18(15)19(22) 23)10-17-13(3)6-7-16(17)1 4(4)11-21/h8-9,11-13,16-1 7H,4,6-7,10H2,1-3,5H3,(H, 22,23)/t13-,16+,17-,20+/m 1/s1; CSCGDRYDSLORNR-UDUZWTERSA-N |
C[C@@H]1CC[C@H]([C@@H]1C[C@@]2(C=CC(=C2C (=O)O)C(C)C)C)C(=C)C=O; CC1CCC(C1CC2(C=C C(=C2C(=O)O)C(C)C)C)C(=C)C=O; CC(C)C1=C( C(O)=O)[C](C)(C[CH]2[CH](C)CC[CH]2C(=C)C =O)C=C1; CC(C)C1=C(C(O)=O)[C@](C)(C[C@@H ]2[C@H](C)CC[C@H]2C(=C)C=O)C=C1 |
(5R)-5-methyl-5-[[(1R,2R,5R)-2-methyl-5-(3-oxidanylideneprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-yl-cyclopenta-1,3-diene-1-carboxylic acid |
| 17876 |  A1LZM |
175 | C55 H70 Mg N4 O6 | InChI=1S/C55H71N4O6.Mg/c1 -13-39-34(7)41-29-46-48(3 8(11)60)36(9)43(57-46)27- 42-35(8)40(52(58-42)50-51 (55(63)64-12)54(62)49-37( 10)44(59-53(49)50)28-45(3 9)56-41)23-24-47(61)65-26 -25-33(6)22-16-21-32(5)20 -15-19-31(4)18-14-17-30(2 )3;/h13,19,25,27-30,32,34 -35,40,51H,14-18,20-24,26 H2,1-12H3,(H-,56,57,58,59 ,60,62);/q-1;+2/p-1/b31-1 9+,33-25+,39-13+;/t32-,34 ?,35?,40?,51-;/m1./s1; CEXNNVAXOSZTBM-NEIICFFNSA-M |
C/C=C/1\C(C2=Cc3c(c(c4n3[Mg]56[N]2=C1C=C 7N5C8=C([C@H](C(=O)C8=C7C)C(=O)OC)C9=[N] 6C(=C4)C(C9CCC(=O)OC/C=C(\C)/CCC[C@H](C) CC/C=C(\C)/CCCC(C)C)C)C)C(=O)C)C; COC(=O )[CH]1C(=O)C2=C(C)C3=CC4=NC(=Cc5n6[Mg][N ]3C2=C1C7=NC(=Cc6c(C)c5C(C)=O)[CH](C)[CH ]7CCC(=O)OCC=C(C)CCC[CH](C)CCC=C(C)CCCC( C)C)[CH](C)C4=CC; CC=C1C(C2=Cc3c(c(c4n3[ Mg]56[N]2=C1C=C7N5C8=C(C(C(=O)C8=C7C)C(= O)OC)C9=[N]6C(=C4)C(C9CCC(=O)OCC=C(C)CCC C(C)CCC=C(C)CCCC(C)C)C)C)C(=O)C)C; COC(= O)[C@H]1C(=O)C2=C(C)C3=CC4=NC(=Cc5n6[Mg] [N@@]3C2=C1C7=NC(=Cc6c(C)c5C(C)=O)[C@H]( C)[C@@H]7CCC(=O)OC\C=C(/C)CCC[C@H](C)CC\ C=C(/C)CCCC(C)C)[C@@H](C)\C4=C/C |
Trans-Geranyl Bacteriochlorophyll B |
| 17877 |  A1LZN |
12 | C23 H20 F5 N3 O2 | InChI=1S/C23H20F5N3O2/c24 -17-7-15(8-18(25)10-17)9- 19-11-21-22(33)30(20(13-3 2)5-6-31(21)29-19)12-14-1 -3-16(4-2-14)23(26,27)28/ h1-4,7-8,10-11,20,32H,5-6 ,9,12-13H2; SZLZNFDCRGBJIA-UHFFFAOYSA-N |
c1cc(ccc1CN2C(CCn3c(cc(n3)Cc4cc(cc(c4)F) F)C2=O)CO)C(F)(F)F; OC[CH]1CCn2nc(Cc3cc( F)cc(F)c3)cc2C(=O)N1Cc4ccc(cc4)C(F)(F)F; OC[C@H]1CCn2nc(Cc3cc(F)cc(F)c3)cc2C(=O) N1Cc4ccc(cc4)C(F)(F)F; c1cc(ccc1CN2[C@H] (CCn3c(cc(n3)Cc4cc(cc(c4)F)F)C2=O)CO)C(F )(F)F |
(6~{R})-2-[[3,5-bis(fluoranyl)phenyl]methyl]-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6~{H}-pyrazolo[1,5-a][1,4]diazepin-4-one |
| 17878 |  A1LZO |
3 | C10 H10 N2 O6 | InChI=1S/C10H10N2O6/c13-8 -2-1-6(3-7(8)12(17)18)4-9 (14)11-5-10(15)16/h1-3,13 H,4-5H2,(H,11,14)(H,15,16 ); GTYVYDYXIPPDBJ-UHFFFAOYSA-N |
OC(=O)CNC(=O)Cc1ccc(O)c(c1)[N](=O)=O; c1 cc(c(cc1CC(=O)NCC(=O)O)N(=O)=O)O |
2-[2-(3-nitro-4-oxidanyl-phenyl)ethanoylamino]ethanoic acid |
| 17879 |  A1LZP |
4 | C55 H72 N4 O6 | InChI=1S/C55H72N4O6/c1-13 -39-34(7)41-29-46-48(38(1 1)60)36(9)43(57-46)27-42- 35(8)40(52(58-42)50-51(55 (63)64-12)54(62)49-37(10) 44(59-53(49)50)28-45(39)5 6-41)23-24-47(61)65-26-25 -33(6)22-16-21-32(5)20-15 -19-31(4)18-14-17-30(2)3/ h13,19,25,27-30,32,34-35, 40,51,57,59H,14-18,20-24, 26H2,1-12H3/b31-19+,33-25 -,39-13+,41-29-,42-27-,43 -27-,44-28-,45-28-,46-29- ,52-50-/t32-,34?,35?,40?, 51-/m1/s1; GITBURVOIOOMIM-KBVICSHCSA-N |
COC(=O)[CH]1C(=O)c2c(C)c3[nH]c2c1c4nc(cc 5[nH]c(cc6nc(c3)C(=CC)[CH]6C)c(C(C)=O)c5 C)[CH](C)[CH]4CCC(=O)OCC=C(C)CCC[CH](C)C CC=C(C)CCCC(C)C; CC=C1c2cc3c(c4c([nH]3)c (c5nc(cc6c(c(c([nH]6)cc(n2)C1C)C(=O)C)C) C(C5CCC(=O)OCC=C(C)CCCC(C)CCC=C(C)CCCC(C )C)C)C(C4=O)C(=O)OC)C; COC(=O)[C@H]1C(=O )c2c(C)c3[nH]c2c1c4nc(cc5[nH]c(cc6nc(c3) C(=C/C)/[C@H]6C)c(C(C)=O)c5C)[C@@H](C)[C @H]4CCC(=O)OC/C=C(/C)CCC[C@H](C)CC\C=C(/ C)CCCC(C)C; C/C=C\1/c2/cc\3/c(c4c([nH]3) c(c5n/c(c\c6c(c(c([nH]6)/cc(\n2)/C1C)C(= O)C)C)/C(C5CCC(=O)OC/C=C(/C)\CCC[C@H](C) CC/C=C(\C)/CCCC(C)C)C)[C@H](C4=O)C(=O)OC )C |
Trans-Geranyl Bacteriopheophytin B |
| 17880 |  A1LZQ |
16 | C55 H70 Mg N4 O6 | InChI=1S/C55H71N4O6.Mg/c1 -13-39-34(7)41-29-46-48(3 8(11)60)36(9)43(57-46)27- 42-35(8)40(52(58-42)50-51 (55(63)64-12)54(62)49-37( 10)44(59-53(49)50)28-45(3 9)56-41)23-24-47(61)65-26 -25-33(6)22-16-21-32(5)20 -15-19-31(4)18-14-17-30(2 )3;/h13,19,25,27-30,32,34 -35,39-40,51H,1,14-18,20- 24,26H2,2-12H3,(H-,56,57, 58,59,60,62);/q-1;+2/p-1/ t32?,34-,35+,39-,40+,51-; /m1./s1; FQBSMLYJYBYPGF-CZXYOYAHSA-M |
COC(=O)[C@H]1C(=O)C2=C(C)C3=CC4=NC(=Cc5n 6[Mg][N@@]3C2=C1C7=NC(=Cc6c(C)c5C(C)=O)[ C@@H](C)[C@@H]7CCC(=O)OCC=C(C)CCCC(C)CCC =C(C)CCCC(C)C)[C@H](C)[C@H]4C=C; COC(=O) [CH]1C(=O)C2=C(C)C3=CC4=NC(=Cc5n6[Mg][N] 3C2=C1C7=NC(=Cc6c(C)c5C(C)=O)[CH](C)[CH] 7CCC(=O)OCC=C(C)CCCC(C)CCC=C(C)CCCC(C)C) [CH](C)[CH]4C=C; Cc1c2n3c(c1C(=O)C)C=C4C (C(C5=[N]4[Mg]36[N]7=C(C(C(C7=C2)C)CCC(= O)OCC=C(C)CCCC(C)CCC=C(C)CCCC(C)C)C8=C9N 6C(=C5)C(=C9C(=O)C8C(=O)OC)C)C=C)C; Cc1c 2n3c(c1C(=O)C)C=C4[C@@H]([C@H](C5=[N]4[M g]36[N]7=C([C@H]([C@@H](C7=C2)C)CCC(=O)O CC=C(C)CCCC(C)CCC=C(C)CCCC(C)C)C8=C9N6C( =C5)C(=C9C(=O)[C@@H]8C(=O)OC)C)C=C)C |
Trans-Geranyl 8-vinyl-bacteriochlorophyll B |
| 17881 |  A1LZR CHEMBL4544784 |
2 | C20 H17 Br O5 | InChI=1S/C20H17BrO5/c1-11 -15-6-7-17(25-10-13-4-3-5 -14(21)8-13)12(2)19(15)26 -20(24)16(11)9-18(22)23/h 3-8H,9-10H2,1-2H3,(H,22,2 3); STHJGDCGBDTTHP-UHFFFAOYSA-N |
Cc1c(OCc2cccc(Br)c2)ccc3C(=C(CC(O)=O)C(= O)Oc13)C; Cc1c(ccc2c1OC(=O)C(=C2C)CC(=O) O)OCc3cccc(c3)Br |
2-[7-[(3-bromophenyl)methoxy]-4,8-dimethyl-2-oxidanylidene-chromen-3-yl]ethanoic acid |
| 17882 |  A1LZS CHEMBL6068882 |
2 | C23 H26 N4 O4 | InChI=1S/C23H26N4O4/c1-2- 19-20(21(24)27-23(25)26-1 9)31-14-4-3-13-30-18-11-9 -16(10-12-18)15-5-7-17(8- 6-15)22(28)29/h5-12H,2-4, 13-14H2,1H3,(H,28,29)(H4, 24,25,26,27); BZWMZSPIVLREMK-UHFFFAOYSA-N |
CCc1nc(N)nc(N)c1OCCCCOc2ccc(cc2)c3ccc(cc 3)C(O)=O; CCc1c(c(nc(n1)N)N)OCCCCOc2ccc( cc2)c3ccc(cc3)C(=O)O |
4-[4-[4-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxybutoxy]phenyl]benzoic acid |
| 17883 |  A1LZT CHEMBL6069243 |
2 | C22 H24 N4 O4 | InChI=1S/C22H24N4O4/c1-2- 18-19(20(23)26-22(24)25-1 8)30-13-3-12-29-17-10-8-1 5(9-11-17)14-4-6-16(7-5-1 4)21(27)28/h4-11H,2-3,12- 13H2,1H3,(H,27,28)(H4,23, 24,25,26); ORJSMNCGGWKWPM-UHFFFAOYSA-N |
CCc1c(c(nc(n1)N)N)OCCCOc2ccc(cc2)c3ccc(c c3)C(=O)O; CCc1nc(N)nc(N)c1OCCCOc2ccc(cc 2)c3ccc(cc3)C(O)=O |
4-[4-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]benzoic acid |
| 17884 |  A1LZU CHEMBL1201766 DB06716 |
1 | C13 H21 O5 P | InChI=1S/C13H21O5P/c1-9(2 )11-6-5-7-12(10(3)4)13(11 )17-8-18-19(14,15)16/h5-7 ,9-10H,8H2,1-4H3,(H2,14,1 5,16); QVNNONOFASOXQV-UHFFFAOYSA-N |
CC(C)c1cccc(c1OCOP(=O)(O)O)C(C)C; CC(C)c 1cccc(C(C)C)c1OCO[P](O)(O)=O |
[2,6-di(propan-2-yl)phenoxy]methyl dihydrogen phosphate |
| 17885 |  A1LZV |
1 | C44 H81 N3 O15 P2 | InChI=1S/C44H81N3O15P2/c1 -3-5-7-9-11-13-15-17-19-2 1-23-25-27-29-39(48)57-33 -36(60-40(49)30-28-26-24- 22-20-18-16-14-12-10-8-6- 4-2)34-58-63(53,54)62-64( 55,56)59-35-37-41(50)42(5 1)43(61-37)47-32-31-38(45 )46-44(47)52/h31-32,36-37 ,41-43,50-51H,3-30,33-35H 2,1-2H3,(H,53,54)(H,55,56 )(H2,45,46,52)/t36-,37-,4 1-,42-,43-/m1/s1; ITYHVANGBZMQML-BQUKFSKHSA-N |
CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O [P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C =CC(=NC2=O)N)OC(=O)CCCCCCCCCCCCCCC; CCCC CCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[P] (O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N 2C=CC(=NC2=O)N)OC(=O)CCCCCCCCCCCCCCC; CC CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(= O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C= CC(=NC2=O)N)O)O)OC(=O)CCCCCCCCCCCCCCC; C CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OP(=O)( O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)OC(=O )CCCCCCCCCCCCCCC |
Cdp-DG(16:0/16:0); 1,2-dihexadecanoyl-sn-glycero-3-cytidine-5'-diphosphate; [(2~{R})-3-[[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2-hexadecanoyloxy-propyl] hexadecanoate |
| 17886 |  A1LZX |
1 | C22 H26 F N3 O3 | InChI=1S/C22H26FN3O3/c1-4 -14(5-2)20-19-18(22(27)28 )13-16(11-12-29-6-3)24-21 (19)26(25-20)17-9-7-15(23 )8-10-17/h7-10,13-14H,4-6 ,11-12H2,1-3H3,(H,27,28); WSSRYAYZCMEODB-UHFFFAOYSA-N |
CCOCCc1cc(C(O)=O)c2c(nn(c3ccc(F)cc3)c2n1 )C(CC)CC; CCC(CC)c1c2c(cc(nc2n(n1)c3ccc( cc3)F)CCOCC)C(=O)O |
6-(2-ethoxyethyl)-1-(4-fluorophenyl)-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid |
| 17887 |  A1LZY |
1 | C30 H29 F N4 O4 | InChI=1S/C30H29FN4O4/c1-4 -19(5-2)27-26-23(30(36)37 )17-25(33-28(26)35(34-27) 22-13-11-21(31)12-14-22)3 8-16-15-24-18(3)39-29(32- 24)20-9-7-6-8-10-20/h6-14 ,17,19H,4-5,15-16H2,1-3H3 ,(H,36,37); JDOHALGTPNADID-UHFFFAOYSA-N |
CCC(CC)c1nn(c2ccc(F)cc2)c3nc(OCCc4nc(oc4 C)c5ccccc5)cc(C(O)=O)c13; CCC(CC)c1c2c(c c(nc2n(n1)c3ccc(cc3)F)OCCc4c(oc(n4)c5ccc cc5)C)C(=O)O |
1-(4-fluorophenyl)-6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid |
| 17888 |  A1LZZ |
1 | C26 H37 N7 O2 | InChI=1S/C26H37N7O2/c1-30 -11-9-19(25(34)27-20-7-5- 4-6-8-20)13-18(14-30)15-3 3-17-22-24(29-33)21(16-31 (2)26(22)35)23-10-12-32(3 )28-23/h10,12,16-20H,4-9, 11,13-15H2,1-3H3,(H,27,34 )/t18-,19-/m0/s1; DFZFJCROMQNFGV-OALUTQOASA-N |
Cn1ccc(n1)C2=CN(C(=O)c3c2nn(c3)CC4CC(CCN (C4)C)C(=O)NC5CCCCC5)C; CN1CC[CH](C[CH]( C1)Cn2cc3C(=O)N(C)C=C(c4ccn(C)n4)c3n2)C( =O)NC5CCCCC5; CN1CC[C@@H](C[C@@H](C1)Cn2 cc3C(=O)N(C)C=C(c4ccn(C)n4)c3n2)C(=O)NC5 CCCCC5; Cn1ccc(n1)C2=CN(C(=O)c3c2nn(c3)C [C@H]4C[C@H](CCN(C4)C)C(=O)NC5CCCCC5)C |
(4R,6S)-N-cyclohexyl-1-methyl-6-[[5-methyl-7-(1-methylpyrazol-3-yl)-4-oxidanylidene-pyrazolo[4,3-c]pyridin-2-yl]methyl]azepane-4-carboxamide |
| 17889 |  A1M |
4 | C8 H11 B N5 O7 P S | InChI=1S/C8H11BN5O7PS/c15 -9(21-22(16,17)18)5-10-23 (19,20)7-3-1-6(2-4-7)8-11 -13-14-12-8/h1-4,10,15H,5 H2,(H2,16,17,18)(H,11,12, 13,14); UHAQVSCTKPIBDM-UHFFFAOYSA-N |
B(CNS(=O)(=O)c1ccc(cc1)c2[nH]nnn2)(O)OP( =O)(O)O; OB(CN[S](=O)(=O)c1ccc(cc1)c2[nH ]nnn2)O[P](O)(O)=O |
phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]sulfonylamino]methyl]borinic acid |
| 17890 |  A1MA2 |
2 | C26 H17 Cl F3 N7 O3 | InChI=1S/C26H17ClF3N7O3/c 1-34-12-32-21(33-34)11-37 -25(39)22-20(36(26(37)40) 10-14-6-17(28)23(30)18(29 )7-14)8-19(35(2)24(22)38) 15-5-13(9-31)3-4-16(15)27 /h3-8,12H,10-11H2,1-2H3; UWQHWINGZYIYQY-UHFFFAOYSA-N |
Cn1cnc(n1)CN2C(=O)C3=C(C=C(N(C3=O)C)c4cc (ccc4Cl)C#N)N(C2=O)Cc5cc(c(c(c5)F)F)F; C n1cnc(CN2C(=O)N(Cc3cc(F)c(F)c(F)c3)C4=C( C(=O)N(C)C(=C4)c5cc(ccc5Cl)C#N)C2=O)n1 |
4-chloranyl-3-[6-methyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4,5-tris(oxidanylidene)-1-[[3,4,5-tris(fluoranyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-7-yl]benzenecarbonitrile |
| 17891 |  A1MA6 |
9 | C129 H223 N3 O54 | InChI=1S/C129H223N3O54/c1 -62(29-33-81(143)108(158) 103(153)68(7)47-93-111(16 1)117(167)110(160)91(180- 93)36-35-76(138)82(144)51 -73-50-74-53-92(178-73)90 (177-74)38-37-89-85(147)5 2-75(61-130)179-89)23-20- 28-78(140)105(155)77(139) 26-18-13-16-25-70(135)48- 94-112(162)118(168)113(16 3)97(181-94)55-84(146)83( 145)54-95-107(157)87(149) 57-96(182-95)106(156)80(1 42)34-32-69(134)31-30-65( 4)88(150)60-129(176)125(1 74)123(173)115(165)99(184 -129)49-71(136)24-15-10-9 -11-19-40-128-59-64(3)58- 127(8,186-128)100(185-128 )44-63(2)22-14-12-17-27-7 9(141)109(159)116(166)120 (170)122(172)124-121(171) 119(169)114(164)98(183-12 4)56-86(148)102(152)66(5) 45-72(137)46-67(6)104(154 )126(175)132-42-39-101(15 1)131-41-21-43-133/h13,16 ,18,20,23,25,30-31,35-36, 39,42,45,63-65,67-100,102 -125,133-150,152-174,176H ,1,9-12,14-15,17,19,21-22 ,24,26-29,32-34,37-38,40- 41,43-44,46-61,130H2,2-8H 3,(H,131,151)(H,132,175)/ b18-13+,23-20-,25-16-,31- 30+,36-35-,42-39+,66-45+/ t63-,64-,65-,67+,68+,69+, 70+,71-,72-,73-,74+,75-,7 6+,77+,78+,79+,80+,81-,82 +,83+,84+,85+,86-,87+,88- ,89+,90+,91+,92-,93+,94-, 95+,96-,97+,98+,99+,100+, 102+,103+,104-,105-,106+, 107-,108+,109-,110+,111-, 112-,113+,114-,115-,116-, 117-,118+,119+,120+,121-, 122-,123+,124-,125+,127+, 128-,129-/m0/s1; CWODDUGJZSCNGB-HQNRRURTSA-N |
C[C@H]1C[C@@]2([C@H](O[C@](C1)(O2)CCCCCC C[C@@H](C[C@@H]3[C@@H]([C@H]([C@H]([C@@] (O3)(C[C@@H]([C@@H](C)/C=C/[C@H](CC[C@H] ([C@H]([C@@H]4C[C@H]([C@@H]([C@H](O4)C[C @H]([C@@H](C[C@@H]5[C@H]([C@@H]([C@H]([C @@H](O5)C[C@@H](/C=C\C=C\C[C@H]([C@@H]([ C@@H](C/C=C\C(=C)CC[C@@H]([C@H]([C@@H]([ C@H](C)C[C@@H]6[C@@H]([C@H]([C@@H]([C@H] (O6)/C=C\[C@H]([C@@H](C[C@@H]7C[C@@H]8C[ C@H](O7)[C@H](O8)CC[C@@H]9[C@@H](C[C@H]( O9)CN)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O) O)O)O)O)O)O)O)O)O)O)O)O)C[C@@H](C)CCCCC[ C@H]([C@@H]([C@@H]([C@H]([C@@H]([C@@H]1[ C@H]([C@@H]([C@H]([C@H](O1)C[C@@H]([C@@H ](/C(=C/[C@@H](C[C@@H](C)[C@@H](C(=O)N/C =C/C(=O)NCCCO)O)O)/C)O)O)O)O)O)O)O)O)O)O )C; CC1CC2(C(OC(C1)(O2)CCCCCCCC(CC3C(C(C (C(O3)(CC(C(C)C=CC(CCC(C(C4CC(C(C(O4)CC( C(CC5C(C(C(C(O5)CC(C=CC=CCC(C(C(CC=CC(=C )CCC(C(C(C(C)CC6C(C(C(C(O6)C=CC(C(CC7CC8 CC(O7)C(O8)CCC9C(CC(O9)CN)O)O)O)O)O)O)O) O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O) O)O)CC(C)CCCCCC(C(C(C(C(C1C(C(C(C(O1)CC( C(C(=CC(CC(C)C(C(=O)NC=CC(=O)NCCCO)O)O)C )O)O)O)O)O)O)O)O)O)O)C; C[CH](CCCCC[CH]( O)[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O[CH] (C[CH](O)[CH](O)C(C)=C[CH](O)C[CH](C)[CH ](O)C(=O)NC=CC(=O)NCCCO)[CH](O)[CH](O)[C H]1O)C[CH]2O[C]3(CCCCCCC[CH](O)C[CH]4O[C ](O)(C[CH](O)[CH](C)C=C[CH](O)CC[CH](O)[ CH](O)[CH]5C[CH](O)[CH](O)[CH](C[CH](O)[ CH](O)C[CH]6O[CH](C[CH](O)C=CC=CC[CH](O) [CH](O)[CH](O)CC=CC(=C)CC[CH](O)[CH](O)[ CH](O)[CH](C)C[CH]7O[CH](C=C[CH](O)[CH]( O)C[CH]8C[CH]9C[CH](O8)[CH](CC[CH]%10O[C H](CN)C[CH]%10O)O9)[CH](O)[CH](O)[CH]7O) [CH](O)[CH](O)[CH]6O)O5)[CH](O)[CH](O)[C H]4O)C[CH](C)C[C]2(C)O3; C[C@@H](CCCCC[C @@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O) [C@H]1O[C@H](C[C@H](O)[C@H](O)/C(C)=C/[C @H](O)C[C@@H](C)[C@H](O)C(=O)N\C=C\C(=O) NCCCO)[C@H](O)[C@@H](O)[C@@H]1O)C[C@H]2O [C@]3(CCCCCCC[C@H](O)C[C@H]4O[C@@](O)(C[ C@H](O)[C@@H](C)\C=C\[C@@H](O)CC[C@@H](O )[C@@H](O)[C@@H]5C[C@@H](O)[C@H](O)[C@@H ](C[C@@H](O)[C@H](O)C[C@H]6O[C@@H](C[C@H ](O)\C=C/C=C/C[C@@H](O)[C@H](O)[C@H](O)C \C=C/C(=C)CC[C@H](O)[C@@H](O)[C@H](O)[C@ H](C)C[C@H]7O[C@H](\C=C/[C@@H](O)[C@H](O )C[C@@H]8C[C@@H]9C[C@H](O8)[C@@H](CC[C@H ]%10O[C@H](CN)C[C@H]%10O)O9)[C@@H](O)[C@ H](O)[C@H]7O)[C@H](O)[C@@H](O)[C@@H]6O)O 5)[C@H](O)[C@H](O)[C@H]4O)C[C@@H](C)C[C@ @]2(C)O3 |
palytoxin |
| 17892 |  A1MA7 |
1 | C23 H29 N3 | InChI=1S/C23H29N3/c1-24-1 1-17-7-9-19(10-8-17)13-26 -15-21-20-14-25(16-22(26) 23(20)21)12-18-5-3-2-4-6- 18/h2-10,20-24H,11-16H2,1 H3/t20-,21+,22-,23-/m1/s1; LTNLSXQNFWGKTL-KAOXLYBCSA-N |
CNCc1ccc(CN2C[CH]3[CH]4CN(C[CH]2[CH]34)C c5ccccc5)cc1; CNCc1ccc(CN2C[C@H]3[C@H]4C N(C[C@@H]2[C@@H]34)Cc5ccccc5)cc1; CNCc1c cc(cc1)CN2CC3C4C3C2CN(C4)Cc5ccccc5; CNCc 1ccc(cc1)CN2C[C@H]3[C@@H]4[C@H]3[C@H]2CN (C4)Cc5ccccc5 |
YK01-b |
| 17893 |  A1MA8 CHEMBL4640631 |
0 | C21 H24 N2 O2 | InChI=1S/C21H24N2O2/c1-13 (2)22-9-10-23-20-7-5-16(1 4(3)24)11-18(20)19-12-17( 15(4)25)6-8-21(19)23/h5-8 ,11-13,22H,9-10H2,1-4H3; JKCSODVERGVDLT-UHFFFAOYSA-N |
CC(C)NCCn1c2ccc(cc2c3c1ccc(c3)C(=O)C)C(= O)C; CC(C)NCCn1c2ccc(cc2c3cc(ccc13)C(C)= O)C(C)=O |
CBL0137; 1-[6-ethanoyl-9-[2-(propan-2-ylamino)ethyl]carbazol-3-yl]ethanone |
| 17894 |  A1MA9 |
0 | C11 H12 F4 N5 O7 P | InChI=1S/C11H12F4N5O7P/c1 2-3-5(21)2(1-26-28(23,24) 25)27-8(3)20-6-4(7(22)19- 10(16)18-6)17-9(20)11(13, 14)15/h2-3,5,8,21H,1H2,(H 2,23,24,25)(H3,16,18,19,2 2)/t2-,3-,5-,8-/m1/s1; UZSABTRADQLKAX-YOUMAJLPSA-N |
C([C@@H]1[C@H]([C@H]([C@@H](O1)n2c3c(nc2 C(F)(F)F)C(=O)NC(=N3)N)F)O)OP(=O)(O)O; N C1=Nc2n([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@ H](O)[C@H]3F)c(nc2C(=O)N1)C(F)(F)F; C(C1 C(C(C(O1)n2c3c(nc2C(F)(F)F)C(=O)NC(=N3)N )F)O)OP(=O)(O)O; NC1=Nc2n([CH]3O[CH](CO[ P](O)(O)=O)[CH](O)[CH]3F)c(nc2C(=O)N1)C( F)(F)F |
8-CF3-2'F-riboguanosine monophosphate; [(2~{R},3~{R},4~{R},5~{R})-5-[2-azanyl-6-oxidanylidene-8-(trifluoromethyl)-1~{H}-purin-9-yl]-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
| 17895 |  A1MAF CHEMBL4646071 |
2 | C10 H8 B F O4 | InChI=1S/C10H8BFO4/c12-7- 2-1-4-5-3-6(5)11(15)16-9( 4)8(7)10(13)14/h1-2,5-6,1 5H,3H2,(H,13,14)/t5-,6-/m 0/s1; KOHUFVUIYUCFNG-WDSKDSINSA-N |
B1([C@H]2C[C@H]2c3ccc(c(c3O1)C(=O)O)F)O; OB1Oc2c(ccc(F)c2C(O)=O)[C@@H]3C[C@H]13; B1(C2CC2c3ccc(c(c3O1)C(=O)O)F)O; OB1Oc2 c(ccc(F)c2C(O)=O)[CH]3C[CH]13 |
(1~{a}~{S},7~{b}~{R})-5-fluoranyl-2-oxidanyl-1~{a},7~{b}-dihydro-1~{H}-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid; (1R,2S)-Xeruborbactam disodium |
| 17896 |  A1MAK |
2 | C15 H27 O4 P | InChI=1S/C15H27O4P/c1-11- 6-7-13-14(2,3)8-5-9-15(13 ,4)12(11)10-19-20(16,17)1 8/h6,12-13H,5,7-10H2,1-4H 3,(H2,16,17,18)/t12-,13-, 15+/m0/s1; SUUFHHSNBZAZJL-KCQAQPDRSA-N |
CC1=CC[CH]2C(C)(C)CCC[C]2(C)[CH]1CO[P](O )(O)=O; CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C @H]1CO[P](O)(O)=O; CC1=CCC2C(CCCC2(C1COP (=O)(O)O)C)(C)C; CC1=CC[C@@H]2[C@@]([C@H ]1COP(=O)(O)O)(CCCC2(C)C)C |
drimenyl phosphate; (2,5,5,8~{a}-tetramethyl-1,2,3,4,4~{a},6,7,8-octahydronaphthalen-1-yl)methyl dihydrogen phosphate |
| 17897 |  A1MAL CHEMBL1163059 |
1 | C15 H23 N7 O7 S2 | InChI=1S/C15H23N7O7S2/c1- 30-3-2-7(16)14(25)21-31(2 6,27)28-4-8-10(23)11(24)1 5(29-8)22-6-20-9-12(17)18 -5-19-13(9)22/h5-8,10-11, 15,23-24H,2-4,16H2,1H3,(H ,21,25)(H2,17,18,19)/t7-, 8+,10+,11+,15+/m0/s1; PBPVXRRYIIRSNJ-JVEUSOJLSA-N |
CSCC[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C @H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; C SCC[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]( [C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N; CS CCC(C(=O)NS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2 ncnc3N)O)O)N; CSCC[CH](N)C(=O)N[S](=O)(= O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)n cnc23 |
[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methylsulfanyl-butanoyl]sulfamate; sulfamate analog of methionyl adenylate (Met-AMS) |
| 17898 |  A1MAM |
1 | C23 H28 F3 N7 O5 S | InChI=1S/C23H28F3N7O5S/c1 -13(2)38-22-16(10-27)8-17 (11-28-22)18-9-20(30-33(1 8)23(24,25)26)29-21(35)19 -12-31(39(36,37)14(3)4)6- 7-32(19)15(5)34/h8-9,11,1 3-14,19H,6-7,12H2,1-5H3,( H,29,30,35)/t19-/m1/s1; MMBYKFKDCXWASK-LJQANCHMSA-N |
CC(C)Oc1c(cc(cn1)c2cc(nn2C(F)(F)F)NC(=O) [C@H]3CN(CCN3C(=O)C)S(=O)(=O)C(C)C)C#N; CC(C)Oc1ncc(cc1C#N)c2cc(NC(=O)[CH]3CN(CC N3C(C)=O)[S](=O)(=O)C(C)C)nn2C(F)(F)F; C C(C)Oc1ncc(cc1C#N)c2cc(NC(=O)[C@H]3CN(CC N3C(C)=O)[S](=O)(=O)C(C)C)nn2C(F)(F)F; C C(C)Oc1c(cc(cn1)c2cc(nn2C(F)(F)F)NC(=O)C 3CN(CCN3C(=O)C)S(=O)(=O)C(C)C)C#N |
(2~{R})-~{N}-[5-(5-cyano-6-propan-2-yloxy-pyridin-3-yl)-1-(trifluoromethyl)pyrazol-3-yl]-1-ethanoyl-4-propan-2-ylsulfonyl-piperazine-2-carboxamide |
| 17899 |  A1MAU |
1 | C22 H28 B10 F6 O4 | InChI=1S/C22H28B10F6O4/c1 -12-11-15(8-9-16(12)42-10 -2-3-17(39)40)22-23-21(14 -6-4-13(5-7-14)18(41,19(3 3,34)35)20(36,37)38)24(22 ,23)26(21)28(22,24)30(22) 27(22,23)25(21,23)29(21,2 6)31(25,27,30)32(26,28,29 )30/h4-9,11,23-32,41H,2-3 ,10H2,1H3,(H,39,40); ZOHWYNYTYWWWEN-UHFFFAOYSA-N |
Cc1cc(ccc1OCCCC(O)=O)[C]2345[BH]678[BH]9 %10%11[BH]6%12%13[BH]9%14%15[BH]%10%16%1 7[BH]27%11[BH]3%16%18[BH]4%19%20[BH]%12% 14([BH]58%13%19)[C]%15%17%18%20c%21ccc(c c%21)C(O)(C(F)(F)F)C(F)(F)F; [BH]1234[BH ]567[BH]189[BH]212[BH]33%10[BH]454[BH]65 6[BH]787C911([BH]232[BH]715C4%1062c1ccc( c(c1)C)OCCCC(=O)O)c1ccc(cc1)C(C(F)(F)F)( C(F)(F)F)O |
4-[4-{7-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-1,7-dicarba-closo-dodecaboran-1-yl}-2-methylphenoxy]butyric acid |
| 17900 |  A1MAV |
1 | C22 H28 B10 F6 O5 | InChI=1S/C22H28B10F6O5/c3 3-19(34,35)18(42,20(36,37 )38)12-1-3-13(4-2-12)21-2 3-22(14-5-8-16(9-6-14)43- 11-15(39)7-10-17(40)41)24 (21,23)26(21)28(22,24)30( 22)27(22,23)25(21,23)29(2 1,26)31(25,27,30)32(26,28 ,29)30/h1-6,8-9,15,23-32, 39,42H,7,10-11H2,(H,40,41 )/t15-/m1/s1; XYIZGQRUOUNGBF-OAHLLOKOSA-N |
O[CH](CCC(O)=O)COc1ccc(cc1)[C]2345[BH]67 8[BH]9%10%11[BH]6%12%13[BH]9%14%15[BH]%1 0%16%17[BH]27%11[BH]3%16%18[BH]4%19%20[B H]58%12[BH]%13%14%19[C]%15%17%18%20c%21c cc(cc%21)C(O)(C(F)(F)F)C(F)(F)F; [BH]123 4[BH]567[BH]189[BH]212[BH]33%10[BH]454[B H]656[BH]787C911([BH]232[BH]715C4%1062c1 ccc(cc1)OC[C@@H](CCC(=O)O)O)c1ccc(cc1)C( C(F)(F)F)(C(F)(F)F)O; [BH]1234[BH]567[BH ]189[BH]212[BH]33%10[BH]454[BH]656[BH]78 7C911([BH]232[BH]715C4%1062c1ccc(cc1)OCC (CCC(=O)O)O)c1ccc(cc1)C(C(F)(F)F)(C(F)(F )F)O; O[C@H](CCC(O)=O)COc1ccc(cc1)[C]234 5[BH]678[BH]9%10%11[BH]6%12%13[BH]9%14%1 5[BH]%10%16%17[BH]27%11[BH]3%16%18[BH]4% 19%20[BH]58%12[BH]%13%14%19[C]%15%17%18% 20c%21ccc(cc%21)C(O)(C(F)(F)F)C(F)(F)F |
(S)-5-[4-{7-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-1,7-dicarba-closo-dodecaboran-1-yl}phenoxy]-4-hydroxypentanoic acid |
| 17901 |  A1MAW |
1 | C19 H22 B10 F6 O4 | InChI=1S/C19H22B10F6O4/c3 0-16(31,32)15(38,17(33,34 )35)10-1-3-11(4-2-10)18-2 0-19(12-5-7-13(8-6-12)39- 9-14(36)37)21(18,20)23(18 )25(19,21)27(19)24(19,20) 22(18,20)26(18,23)28(22,2 4,27)29(23,25,26)27/h1-8, 20-29,38H,9H2,(H,36,37); LBWSZYJMANKZTD-UHFFFAOYSA-N |
[BH]1234[BH]567[BH]189[BH]212[BH]33%10[B H]454[BH]656[BH]787C911([BH]232[BH]715C4 %1062c1ccc(cc1)OCC(=O)O)c1ccc(cc1)C(C(F) (F)F)(C(F)(F)F)O; OC(=O)COc1ccc(cc1)[C]2 345[BH]678[BH]9%10%11[BH]6%12%13[BH]9%14 %15[BH]%10%16%17[BH]27%11[BH]3%16%18[BH] 4%19%20[BH]58%12[BH]%13%14%19[C]%15%17%1 8%20c%21ccc(cc%21)C(O)(C(F)(F)F)C(F)(F)F |
[4-{7-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-1,7-dicarba- closo-dodecaboran-1-yl}phenoxy]acetic acid |
| 17902 |  A1MAX |
1 | C20 H24 B10 F6 O4 | InChI=1S/C20H24B10F6O4/c3 1-17(32,33)16(39,18(34,35 )36)11-1-3-12(4-2-11)19-2 1-20(13-5-7-14(8-6-13)40- 10-9-15(37)38)22(19,21)24 (19)26(20,22)28(20)25(20, 21)23(19,21)27(19,24)29(2 3,25,28)30(24,26,27)28/h1 -8,21-30,39H,9-10H2,(H,37 ,38); IFINRYMCFWTIFB-UHFFFAOYSA-N |
OC(=O)CCOc1ccc(cc1)[C]2345[BH]678[BH]9%1 0%11[BH]6%12%13[BH]9%14%15[BH]%10%16%17[ BH]27%11[BH]3%16%18[BH]4%19%20[BH]58%12[ BH]%13%14%19[C]%15%17%18%20c%21ccc(cc%21 )C(O)(C(F)(F)F)C(F)(F)F; [BH]1234[BH]567 [BH]189[BH]212[BH]33%10[BH]454[BH]656[BH ]787C911([BH]232[BH]715C4%1062c1ccc(cc1) OCCC(=O)O)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F )O |
3-[4-{7-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-1,7-dicarba-closo-dodecaboran-1-yl}phenoxy]propionic acid |
| 17903 |  A1MAY |
1 | C21 H26 B10 F6 O4 | InChI=1S/C21H26B10F6O4/c3 2-18(33,34)17(40,19(35,36 )37)12-3-5-13(6-4-12)20-2 2-21(14-7-9-15(10-8-14)41 -11-1-2-16(38)39)23(20,22 )25(20)27(21,23)29(21)26( 21,22)24(20,22)28(20,25)3 0(24,26,29)31(25,27,28)29 /h3-10,22-31,40H,1-2,11H2 ,(H,38,39); VSZPPKKKYYENSC-UHFFFAOYSA-N |
[BH]1234[BH]567[BH]189[BH]212[BH]33%10[B H]454[BH]656[BH]787C911([BH]232[BH]715C4 %1062c1ccc(cc1)OCCCC(=O)O)c1ccc(cc1)C(C( F)(F)F)(C(F)(F)F)O; OC(=O)CCCOc1ccc(cc1) [C]2345[BH]678[BH]9%10%11[BH]6%12%13[BH] 9%14%15[BH]%10%16%17[BH]27%11[BH]3%16%18 [BH]4%19%20[BH]58%12[BH]%13%14%19[C]%15% 17%18%20c%21ccc(cc%21)C(O)(C(F)(F)F)C(F) (F)F |
4-[4-{7-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-1,7-dicarba-closo-dodecaboran-1-yl}phenoxy]butyric acid |
| 17904 |  A1MAZ |
1 | C22 H28 B10 F6 O4 | InChI=1S/C22H28B10F6O4/c3 3-19(34,35)18(41,20(36,37 )38)13-4-6-14(7-5-13)21-2 3-22(15-8-10-16(11-9-15)4 2-12-2-1-3-17(39)40)24(21 ,23)26(21)28(22,24)30(22) 27(22,23)25(21,23)29(21,2 6)31(25,27,30)32(26,28,29 )30/h4-11,23-32,41H,1-3,1 2H2,(H,39,40); DJQFSVIANKLEKG-UHFFFAOYSA-N |
[BH]1234[BH]567[BH]189[BH]212[BH]33%10[B H]454[BH]656[BH]787C911([BH]232[BH]715C4 %1062c1ccc(cc1)OCCCCC(=O)O)c1ccc(cc1)C(C (F)(F)F)(C(F)(F)F)O; OC(=O)CCCCOc1ccc(cc 1)[C]2345[BH]678[BH]9%10%11[BH]6%12%13[B H]9%14%15[BH]%10%16%17[BH]27%11[BH]3%16% 18[BH]4%19%20[BH]58%12[BH]%13%14%19[C]%1 5%17%18%20c%21ccc(cc%21)C(O)(C(F)(F)F)C( F)(F)F |
5-[4-{7-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-1,7-dicarba-closo-dodecaboran-1-yl}phenoxy]pentanoic acid |
| 17905 |  A1MB8 |
4 | C17 H21 N2 O7 P | InChI=1S/C17H21N2O7P/c1-1 1-16(20)14(13(8-18-11)10- 26-27(23,24)25)9-19-15(17 (21)22)7-12-5-3-2-4-6-12/ h2-6,8,15,19-20H,7,9-10H2 ,1H3,(H,21,22)(H2,23,24,2 5)/t15-/m1/s1; JXJRIGSOQAQLLI-OAHLLOKOSA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)CNC(Cc2ccccc2)C (=O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H ](Cc2ccccc2)C(=O)O)O; Cc1ncc(CO[P](O)(O) =O)c(CN[CH](Cc2ccccc2)C(O)=O)c1O; Cc1ncc (CO[P](O)(O)=O)c(CN[C@H](Cc2ccccc2)C(O)= O)c1O |
(2~{R})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-phenyl-propanoic acid |
| 17906 |  A1MBA |
31 | C40 H64 | InChI=1S/C40H64/c1-33(2)1 9-13-23-37(7)27-17-31-39( 9)29-15-25-35(5)21-11-12- 22-36(6)26-16-30-40(10)32 -18-28-38(8)24-14-20-34(3 )4/h11-12,19-22,27-30H,13 -18,23-26,31-32H2,1-10H3/ b12-11-,35-21-,36-22+,37- 27+,38-28+,39-29+,40-30+; YVLPJIGOMTXXLP-JPWSVPCBSA-N |
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=CC=C(C) CCC=C(C)CCC=C(C)CCC=C(C)C; CC(=CCCC(=CCC C(=CCCC(=CC=CC=C(C)CCC=C(C)CCC=C(C)CCC=C (C)C)C)C)C)C; CC(=CCC/C(=C/CC/C(=C/CC/C( =C/C=C\C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC =C(C)C)/C)/C)/C)C; CC(C)=CCCC(/C)=C/CC/C (C)=C/CC\C(C)=C/C=C\C=C(C)\CC/C=C(C)/CC/ C=C(C)/CCC=C(C)C |
Phytoene; (6~{E},10~{E},14~{Z},16~{Z},18~{E},22~{E},26~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene |
| 17907 |  A1MBB |
1 | C10 H10 O2 | InChI=1S/C10H10O2/c1-12-1 0(11)8-7-9-5-3-2-4-6-9/h2 -8H,1H3/b8-7+; CCRCUPLGCSFEDV-BQYQJAHWSA-N |
COC(=O)C=Cc1ccccc1; COC(=O)/C=C/c1ccccc1 | Methyl cinnamate; methyl (~{E})-3-phenylprop-2-enoate |
| 17908 |  A1MBC |
11 | C17 H25 N3 | InChI=1S/C17H25N3/c1-2-4- 15-18-19-16(20(15)5-3-1)1 7-9-12-6-13(10-17)8-14(7- 12)11-17/h12-14H,1-11H2/t 12-,13+,14-,17-; VFTQRHWULYJKCI-ZZNDEYBLSA-N |
C1CCn2c(CC1)nnc2C34CC5CC(CC(C5)C3)C4; C1 CCc2nnc(n2CC1)C34CC5CC(C3)CC(C5)C4 |
3-(1-adamantyl)-6,7,8,9-tetrahydro-5~{H}-[1,2,4]triazolo[4,3-a]azepine; MERCK-544; Compound 544 |
| 17909 |  A1MBD CHEMBL5093566 DB21457 |
2 | C12 H14 B N O5 | InChI=1S/C12H14BNO5/c1-2- 10(15)14-9-6-7-4-3-5-8(12 (16)17)11(7)19-13(9)18/h3 -5,9,18H,2,6H2,1H3,(H,14, 15)(H,16,17)/t9-/m0/s1; QAGGLFCWUVSERJ-VIFPVBQESA-N |
CCC(=O)N[C@H]1Cc2cccc(C(O)=O)c2OB1O; B1( [C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)CC)O; B1 (C(Cc2cccc(c2O1)C(=O)O)NC(=O)CC)O; CCC(= O)N[CH]1Cc2cccc(C(O)=O)c2OB1O |
(3~{R})-2-oxidanyl-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid |
| 17910 |  A1MBL |
1 | C23 H23 F2 N5 O2 S | InChI=1S/C23H23F2N5O2S/c1 -15(31)30(18-4-2-16(3-5-1 8)20-8-11-28-33-20)21(19- 14-26-12-13-27-19)22(32)2 9-17-6-9-23(24,25)10-7-17 /h2-5,8,11-14,17,21H,6-7, 9-10H2,1H3,(H,29,32)/t21- /m1/s1; XBLRWHTTYHELQM-OAQYLSRUSA-N |
CC(=O)N(c1ccc(cc1)c2ccns2)C(c3cnccn3)C(= O)NC4CCC(CC4)(F)F; CC(=O)N([CH](C(=O)NC1 CCC(F)(F)CC1)c2cnccn2)c3ccc(cc3)c4sncc4; CC(=O)N(c1ccc(cc1)c2ccns2)[C@H](c3cnccn 3)C(=O)NC4CCC(CC4)(F)F; CC(=O)N([C@@H](C (=O)NC1CCC(F)(F)CC1)c2cnccn2)c3ccc(cc3)c 4sncc4 |
(2~{R})-~{N}-[4,4-bis(fluoranyl)cyclohexyl]-2-[ethanoyl-[4-(1,2-thiazol-5-yl)phenyl]amino]-2-pyrazin-2-yl-ethanamide |
| 17911 |  A1MC1 |
6 | C13 H12 N2 O2 | InChI=1S/C13H12N2O2/c16-1 2-8-6-11(7-9-12)15-13(17) 14-10-4-2-1-3-5-10/h1-9,1 6H,(H2,14,15,17); BNIXCWKOADUVSB-UHFFFAOYSA-N |
Oc1ccc(NC(=O)Nc2ccccc2)cc1; c1ccc(cc1)NC (=O)Nc2ccc(cc2)O |
1-(4-hydroxyphenyl)-3-phenyl-urea |
| 17912 |  A1MC7 |
4 | C16 H20 N4 O S | InChI=1S/C16H20N4OS/c21-1 5(19-16-18-8-11-22-16)13- 4-3-9-20(12-13)10-6-14-5- 1-2-7-17-14/h1-2,5,7-8,11 ,13H,3-4,6,9-10,12H2,(H,1 8,19,21)/t13-/m0/s1; XGROXEFZQOXRDK-ZDUSSCGKSA-N |
c1ccnc(c1)CCN2CCC[C@@H](C2)C(=O)Nc3nccs3 ; O=C(Nc1sccn1)[C@H]2CCCN(CCc3ccccn3)C2; c1ccnc(c1)CCN2CCCC(C2)C(=O)Nc3nccs3; O= C(Nc1sccn1)[CH]2CCCN(CCc3ccccn3)C2 |
(3~{S})-1-(2-pyridin-2-ylethyl)-~{N}-(1,3-thiazol-2-yl)piperidine-3-carboxamide |
| 17913 |  A1MC9 |
2 | C17 H21 N5 O2 S | InChI=1S/C17H21N5O2S/c18- 15(23)12-3-5-19-14(10-12) 4-8-22-7-1-2-13(11-22)16( 24)21-17-20-6-9-25-17/h3, 5-6,9-10,13H,1-2,4,7-8,11 H2,(H2,18,23)(H,20,21,24) /t13-/m0/s1; CIGFTHKRBSLHEK-ZDUSSCGKSA-N |
c1cnc(cc1C(=O)N)CCN2CCCC(C2)C(=O)Nc3nccs 3; NC(=O)c1ccnc(CCN2CCC[C@@H](C2)C(=O)Nc 3sccn3)c1; c1cnc(cc1C(=O)N)CCN2CCC[C@@H] (C2)C(=O)Nc3nccs3; NC(=O)c1ccnc(CCN2CCC[ CH](C2)C(=O)Nc3sccn3)c1 |
2-[2-[(3~{S})-3-(1,3-thiazol-2-ylcarbamoyl)piperidin-1-yl]ethyl]pyridine-4-carboxamide |
| 17914 |  A1MCG |
0 | C13 H14 N4 O2 | InChI=1S/C13H14N4O2/c14-1 1(12(18)19)8-9-2-4-10(5-3 -9)17-13-15-6-1-7-16-13/h 1-7,11H,8,14H2,(H,18,19)( H,15,16,17)/t11-/m0/s1; BHGZPUUBJIWDGB-NSHDSACASA-N |
c1cnc(nc1)Nc2ccc(cc2)C[C@@H](C(=O)O)N; N [CH](Cc1ccc(Nc2ncccn2)cc1)C(O)=O; N[C@@H ](Cc1ccc(Nc2ncccn2)cc1)C(O)=O; c1cnc(nc1 )Nc2ccc(cc2)CC(C(=O)O)N |
(2~{S})-2-azanyl-3-[4-(pyrimidin-2-ylamino)phenyl]propanoic acid |
| 17915 |  A1MCI |
1 | C16 H23 N3 O4 S2 | InChI=1S/C16H23N3O4S2/c1- 8-12(11(7-20)9(2)21)18-13 (15(22)23)14(8)25-10-5-19 (6-10)16-17-3-4-24-16/h7- 12,14,21H,3-6H2,1-2H3,(H, 22,23)/t8-,9-,11-,12-,14- /m1/s1; PNZUSXYFVQNLMP-FJBPVTJJSA-N |
C[CH](O)[CH](C=O)[CH]1N=C([CH](SC2CN(C2) C3=NCCS3)[CH]1C)C(O)=O; C[C@@H](O)[C@@H] (C=O)[C@@H]1N=C([C@H](SC2CN(C2)C3=NCCS3) [C@@H]1C)C(O)=O; CC1C(C(=NC1C(C=O)C(C)O) C(=O)O)SC2CN(C2)C3=NCCS3; C[C@H]1[C@H](C (=N[C@H]1[C@H](C=O)[C@@H](C)O)C(=O)O)SC2 CN(C2)C3=NCCS3 |
TEBIPENEM, BOUND FORM; (2~{S},3~{R},4~{R})-3-methyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-4-[1-(1,3-thiazolidin-2-yl)azetidin-3-yl]sulfanyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid |
| 17916 |  A1MCX |
1 | C26 H36 O3 | InChI=1S/C26H36O3/c1-6-17 -13-26(14-18-9-7-8-10-19( 18)15-26)22-20(17)12-11-1 6(2)21(22)23(24(27)28)29- 25(3,4)5/h11-13,18-19,23H ,6-10,14-15H2,1-5H3,(H,27 ,28)/t18-,19-,23+/m1/s1; WKRWRLKEDSHXLQ-PWHSHALESA-N |
CCC1=CC2(CC3CCCCC3C2)c4c1ccc(c4C(C(=O)O) OC(C)(C)C)C; CCC1=CC2(C[C@H]3CCCC[C@@H]3 C2)c4c1ccc(c4[C@@H](C(=O)O)OC(C)(C)C)C; CCC1=CC2(C[C@H]3CCCC[C@@H]3C2)c4c1ccc(C) c4[C@H](OC(C)(C)C)C(O)=O; CCC1=CC2(C[CH] 3CCCC[CH]3C2)c4c1ccc(C)c4[CH](OC(C)(C)C) C(O)=O |
(2~{S})-2-[(3~{a}~{R},7~{a}~{R})-1'-ethyl-5'-methyl-spiro[1,3,3~{a},4,5,6,7,7~{a}-octahydroindene-2,3'-indene]-4'-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid |
| 17917 |  A1MDA |
2 | C20 H22 N4 O2 S | InChI=1S/C20H22N4O2S/c25- 19(22-16-7-3-8-17-18(16)2 7-20(26)23-17)14-5-4-11-2 4(13-14)12-9-15-6-1-2-10- 21-15/h1-3,6-8,10,14H,4-5 ,9,11-13H2,(H,22,25)(H,23 ,26)/t14-/m0/s1; SMTOBJROPLIKDA-AWEZNQCLSA-N |
c1ccnc(c1)CCN2CCCC(C2)C(=O)Nc3cccc4c3SC( =O)N4; O=C1Nc2cccc(NC(=O)[C@H]3CCCN(CCc4 ccccn4)C3)c2S1; O=C1Nc2cccc(NC(=O)[CH]3C CCN(CCc4ccccn4)C3)c2S1; c1ccnc(c1)CCN2CC C[C@@H](C2)C(=O)Nc3cccc4c3SC(=O)N4 |
(3~{S})-~{N}-(2-oxidanylidene-3~{H}-1,3-benzothiazol-7-yl)-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide |
| 17918 |  A1MDB |
2 | C18 H22 N4 O2 S | InChI=1S/C18H22N4O2S/c19- 16(23)13-4-1-3-12(9-13)11 -21-15-6-2-5-14(10-15)17( 24)22-18-20-7-8-25-18/h1, 3-4,7-9,14-15,21H,2,5-6,1 0-11H2,(H2,19,23)(H,20,22 ,24)/t14-,15+/m0/s1; IQLRBEZTUOTUQI-LSDHHAIUSA-N |
c1cc(cc(c1)C(=O)N)CNC2CCCC(C2)C(=O)Nc3nc cs3; NC(=O)c1cccc(CN[C@@H]2CCC[C@@H](C2) C(=O)Nc3sccn3)c1; c1cc(cc(c1)C(=O)N)CN[C @@H]2CCC[C@@H](C2)C(=O)Nc3nccs3; NC(=O)c 1cccc(CN[CH]2CCC[CH](C2)C(=O)Nc3sccn3)c1 |
3-[[[(1~{R},3~{S})-3-(1,3-thiazol-2-ylcarbamoyl)cyclohexyl]amino]methyl]benzamide |
| 17919 |  A1MDL |
2 | C23 H21 F4 N7 O3 | InChI=1S/C23H21F4N7O3/c1- 31-11-28-17(30-31)10-34-2 2(35)19-16(7-18(29-21(19) 37-2)32-4-3-13(24)9-32)33 (23(34)36)8-12-5-14(25)20 (27)15(26)6-12/h5-7,11,13 H,3-4,8-10H2,1-2H3/t13-/m 1/s1; QMMLYKGKFOSNGU-CYBMUJFWSA-N |
Cn1cnc(n1)CN2C(=O)c3c(cc(nc3OC)N4CC[C@H] (C4)F)N(C2=O)Cc5cc(c(c(c5)F)F)F; COc1nc( cc2N(Cc3cc(F)c(F)c(F)c3)C(=O)N(Cc4ncn(C) n4)C(=O)c12)N5CC[C@@H](F)C5; Cn1cnc(n1)C N2C(=O)c3c(cc(nc3OC)N4CCC(C4)F)N(C2=O)Cc 5cc(c(c(c5)F)F)F; COc1nc(cc2N(Cc3cc(F)c( F)c(F)c3)C(=O)N(Cc4ncn(C)n4)C(=O)c12)N5C C[CH](F)C5 |
7-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[3,4,5-tris(fluoranyl)phenyl]methyl]pyrido[4,3-d]pyrimidine-2,4-dione |
| 17920 |  A1MDP |
1 | C21 H19 N O3 S | InChI=1S/C21H19NO3S/c1-13 (2)18-16(14-9-5-3-6-10-14 )17(21(24)25)20(26-18)22- 19(23)15-11-7-4-8-12-15/h 3-13H,1-2H3,(H,22,23)(H,2 4,25); AOTXXOYZMAJTMQ-UHFFFAOYSA-N |
CC(C)c1sc(NC(=O)c2ccccc2)c(C(O)=O)c1c3cc ccc3; CC(C)c1c(c(c(s1)NC(=O)c2ccccc2)C(= O)O)c3ccccc3 |
2-benzamido-4-phenyl-5-propan-2-yl-thiophene-3-carboxylic acid |
| 17921 |  A1MDU |
2 | C21 H20 N4 O6 S | InChI=1S/C21H20N4O6S/c1-2 8-15-5-3-6-16(29-2)20(15) 32(26,27)24-21-18-17(31-2 3-21)11-13(12-25-9-4-8-22 -25)14-7-10-30-19(14)18/h 3-6,8-9,11H,7,10,12H2,1-2 H3,(H,23,24); BYICTVGRFYUHAA-UHFFFAOYSA-N |
COc1cccc(c1S(=O)(=O)Nc2c3c(cc(c4c3OCC4)C n5cccn5)on2)OC; COc1cccc(OC)c1[S](=O)(=O )Nc2noc3cc(Cn4cccn4)c5CCOc5c23 |
2,6-dimethoxy-~{N}-[4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-yl]benzenesulfonamide |
| 17922 |  A1N CHEMBL4098877 |
6 | C21 H25 N5 O2 | InChI=1S/C21H25N5O2/c1-13 -10-26(11-14(2)27-13)19-9 -18(22-12-23-19)20-16-8-1 5(28-21(3)6-7-21)4-5-17(1 6)24-25-20/h4-5,8-9,12-14 H,6-7,10-11H2,1-3H3,(H,24 ,25)/t13-,14+; ATUUNJCZCOMUKD-OKILXGFUSA-N |
C[C@@H]1CN(C[C@@H](O1)C)c2cc(ncn2)c3c4cc (ccc4[nH]n3)OC5(CC5)C; CC1CN(CC(O1)C)c2c c(ncn2)c3c4cc(ccc4[nH]n3)OC5(CC5)C; C[C@ H]1CN(C[C@@H](C)O1)c2cc(ncn2)c3n[nH]c4cc c(OC5(C)CC5)cc34; C[CH]1CN(C[CH](C)O1)c2 cc(ncn2)c3n[nH]c4ccc(OC5(C)CC5)cc34 |
(2~{R},6~{S})-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1~{H}-indazol-3-yl]pyrimidin-4-yl]morpholine |
| 17923 |  A1O CHEMBL6049553 ZINC000008840608 |
3 | C20 H24 N2 O3 S | InChI=1S/C20H24N2O3S/c1-3 -12-22-19-10-9-18(13-17(1 9)8-11-20(22)23)21-26(24, 25)14-16-6-4-15(2)5-7-16/ h4-7,9-10,13,21H,3,8,11-1 2,14H2,1-2H3; IVHKSUMLZQXFPR-UHFFFAOYSA-N |
CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)cc 3)ccc12; O=S(=O)(Nc1ccc2c(c1)CCC(=O)N2CC C)Cc3ccc(cc3)C; CCCN1c2ccc(cc2CCC1=O)NS( =O)(=O)Cc3ccc(cc3)C |
Quinabactin; 1-(4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide |
| 17924 |  A1P |
0 | C10 H14 N5 O5 P | InChI=1S/C10H14N5O5P/c11- 10-12-2-5-9(14-10)15(4-13 -5)8-1-6(16)7(20-8)3-19-2 1(17)18/h2,4,6-8,16,21H,1 ,3H2,(H,17,18)(H2,11,12,1 4)/t6-,7+,8+/m0/s1; XHZLYOLDUZBSPU-XLPZGREQSA-N |
c1c2c(nc(n1)N)n(cn2)C3CC(C(O3)COP(=O)O)O ; Nc1ncc2ncn([C@H]3C[C@H](O)[C@@H](CO[P@ H](O)=O)O3)c2n1; c1c2c(nc(n1)N)n(cn2)[C@ H]3C[C@@H]([C@H](O3)CO[P@@H](=O)O)O; Nc1 ncc2ncn([CH]3C[CH](O)[CH](CO[PH](O)=O)O3 )c2n1; O=P(O)OCC3OC(n2cnc1cnc(nc12)N)CC3 O |
9-{2-DEOXY-5-O-[HYDROXY(OXIDO)PHOSPHINO]-BETA-L-ERYTHRO-PENTOFURANOSYL}-9H-PURIN-2-AMINE |
| 17925 |  A1Q ZINC000098208622 |
5 | C8 H16 O7 | InChI=1S/C8H16O7/c1-14-8- 6(13)4(11)5(12)7(15-8)3(1 0)2-9/h3-13H,2H2,1H3/t3-, 4-,5-,6-,7+,8-/m0/s1; GJUAFBSAJCBGRU-IHKZFYOVSA-N |
OC1C(O)C(O)C(OC1OC)C(O)CO; CO[CH]1O[CH]( [CH](O)CO)[CH](O)[CH](O)[CH]1O; CO[C@@H] 1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O) O)O)O; COC1C(C(C(C(O1)C(CO)O)O)O)O; CO[C @H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O) [C@@H]1O |
methyl L-glycero-alpha-D-manno-heptopyranoside; ALPHA-METHYL HEPTOPYRANOSE; methyl L-glycero-alpha-D-manno-heptoside; methyl L-glycero-D-manno-heptoside; methyl L-glycero-manno-heptoside |
| 17926 |  A1R CHEMBL1230692 ZINC000016052290 |
23 | C15 H24 N6 O12 P2 | InChI=1S/C15H24N6O12P2/c1 6-13-9-14(19-4-18-13)21(5 -20-9)15-12(25)11(24)8(32 -15)3-31-35(28,29)33-34(2 6,27)30-2-6-10(23)7(22)1- 17-6/h4-8,10-12,15,17,22- 25H,1-3H2,(H,26,27)(H,28, 29)(H2,16,18,19)/t6-,7+,8 -,10-,11-,12-,15-/m1/s1; NDQDTBCXPOIQGT-UHNJQBFTSA-N |
O=P(O)(OCC1NCC(O)C1O)OP(=O)(O)OCC4OC(n3c nc2c(ncnc23)N)C(O)C4O; c1nc(c2c(n1)n(cn2 )[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O) (O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H](CN4 )O)O)O)O)N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3 )COP(=O)(O)OP(=O)(O)OCC4C(C(CN4)O)O)O)O) N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(= O)O[P](O)(=O)OC[CH]4NC[CH](O)[CH]4O)[CH] (O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H] (CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]4NC[C@ H](O)[C@@H]4O)[C@@H](O)[C@H]3O |
5'-O-[(S)-{[(S)-{[(2R,3R,4S)-3,4-DIHYDROXYPYRROLIDIN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]ADENOSINE |
| 17927 |  A1S |
1 | C26 H46 N7 O16 P3 S | InChI=1S/C26H46N7O16P3S/c 1-15(2)6-9-53-10-8-28-17( 34)5-7-29-24(37)21(36)26( 3,4)12-46-52(43,44)49-51( 41,42)45-11-16-20(48-50(3 8,39)40)19(35)25(47-16)33 -14-32-18-22(27)30-13-31- 23(18)33/h13-16,19-21,25, 35-36H,5-12H2,1-4H3,(H,28 ,34)(H,29,37)(H,41,42)(H, 43,44)(H2,27,30,31)(H2,38 ,39,40)/t16-,19-,20-,21+, 25-/m1/s1; LBQVQRQFDUVUCX-MJQNIGQHSA-N |
CC(C)CCSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO P(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C @@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O; C C(C)CCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO [P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H ](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23 ; C(SCCNC(CCNC(C(C(COP(OP(OCC3C(OP(O)(O) =O)C(O)C(n1cnc2c(ncnc12)N)O3)(O)=O)(O)=O )(C)C)O)=O)=O)CC(C)C; CC(C)CCSCCNC(=O)CC NC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)( =O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O )n2cnc3c(N)ncnc23; CC(C)CCSCCNC(=O)CCNC( =O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C (O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O |
isopentyl-Coenzyme A; isopentyl-CoA |
| 17928 |  A1T ZINC000038527089 |
1 | C41 H49 N5 O2 | InChI=1S/C41H49N5O2/c1-2- 3-5-10-32-14-21-39(43-29- 32)41(48)46(38-22-27-44(2 8-23-38)31-37-11-6-7-24-4 2-37)30-33-12-15-34(16-13 -33)35-17-19-36(20-18-35) 40(47)45-25-8-4-9-26-45/h 6-7,11-21,24,29,38H,2-5,8 -10,22-23,25-28,30-31H2,1 H3; RBZSSVVTHOATHE-UHFFFAOYSA-N |
CCCCCc1ccc(nc1)C(=O)N(Cc2ccc(cc2)c3ccc(c c3)C(=O)N4CCCCC4)C5CCN(CC5)Cc6ccccn6; O= C(N1CCCCC1)c2ccc(cc2)c3ccc(cc3)CN(C(=O)c 4ncc(cc4)CCCCC)C6CCN(Cc5ncccc5)CC6 |
5-PENTYL-N-{[4'-(PIPERIDIN-1-YLCARBONYL)BIPHENYL-4-YL]METHYL}-N-[1-(PYRIDIN-2-YLMETHYL)PIPERIDIN-4-YL]PYRIDINE-2-CARBOXAMIDE |
| 17929 |  A1U ZINC000014448309 |
6 | C6 H8 N2 O | InChI=1S/C6H8N2O/c1-4-3-7 -6(9)5(2)8-4/h3H,1-2H3,(H ,7,9); AJYKJVCIKQEVCF-UHFFFAOYSA-N |
c1c(C)nc(c(n1)O)C; Cc1cnc(O)c(C)n1; Cc1c nc(c(n1)C)O |
3,5-dimethylpyrazin-2-ol |
| 17930 |  A1V |
1 | C20 H12 N6 O4 S4 | InChI=1S/C20H12N6O4S4/c21 -3-14-22-11(5-31-14)18-24 -10(4-33-18)15-8(16-25-12 (6-32-16)19(27)28)1-2-9(2 3-15)17-26-13(7-34-17)20( 29)30/h1-2,4-7H,3,21H2,(H ,27,28)(H,29,30); YMFHXIFIYXCKLO-UHFFFAOYSA-N |
c1cc(nc(c1c2nc(cs2)C(=O)O)c3csc(n3)c4csc (n4)CN)c5nc(cs5)C(=O)O; c2(nc(c1nc(CN)sc 1)sc2)c3c(ccc(n3)c4nc(cs4)C(=O)O)c5scc(C (O)=O)n5; NCc1scc(n1)c2scc(n2)c3nc(ccc3c 4scc(n4)C(O)=O)c5scc(n5)C(O)=O |
2,2'-(6-(2'-(aminomethyl)-[2,4'-bithiazol]-4-yl)pyridine-2,5-diyl)bis(thiazole-4-carboxylic acid) |
| 17931 |  A1W |
1 | C23 H19 Cl N2 O | InChI=1S/C23H19ClN2O/c24- 16-20(27)26-23(19-14-8-3- 9-15-19)21(17-10-4-1-5-11 -17)22(25-26)18-12-6-2-7- 13-18/h1-15,21,23H,16H2/t 21-,23-/m0/s1; KRLGZQHRFNNZBX-GMAHTHKFSA-N |
ClCC(=O)N1N=C([CH]([CH]1c2ccccc2)c3ccccc 3)c4ccccc4; ClCC(=O)N1N=C([C@@H]([C@@H]1 c2ccccc2)c3ccccc3)c4ccccc4; c1ccc(cc1)C2 C(N(N=C2c3ccccc3)C(=O)CCl)c4ccccc4; O=C( CCl)N1N=C(c2ccccc2)C(C1c1ccccc1)c1ccccc1 ; c1ccc(cc1)[C@@H]2[C@@H](N(N=C2c3ccccc3 )C(=O)CCl)c4ccccc4 |
2-chloro-1-[(4R,5R)-3,4,5-triphenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one |
| 17932 |  A1X ZINC000098208623 |
0 | C10 H20 N2 O4 | InChI=1S/C10H20N2O4/c1-4- 16-10(15)8(13)5-9(14)12(1 1)6-7(2)3/h7-8,13H,4-6,11 H2,1-3H3/t8-/m0/s1; GRBPPFREWIWFIU-QMMMGPOBSA-N |
CCOC(=O)[CH](O)CC(=O)N(N)CC(C)C; CCOC(=O )[C@H](CC(=O)N(CC(C)C)N)O; CCOC(=O)[C@@H ](O)CC(=O)N(N)CC(C)C; CCOC(=O)C(CC(=O)N( CC(C)C)N)O; O=C(N(N)CC(C)C)CC(O)C(=O)OCC |
ethyl (2S)-2-hydroxy-4-[1-(2-methylpropyl)hydrazino]-4-oxobutanoate |
| 17933 |  A1Y CHEMBL1500542 ZINC000019117525 |
2 | C12 H15 N3 O | InChI=1S/C12H15N3O/c1-9-7 -10(2)14-12(11(9)8-13)15- 3-5-16-6-4-15/h7H,3-6H2,1 -2H3; LUTZBWBXBMVIOV-UHFFFAOYSA-N |
Cc1cc(nc(c1C#N)N2CCOCC2)C; Cc1cc(C)c(C#N )c(n1)N2CCOCC2; N2(c1c(C#N)c(C)cc(C)n1)C COCC2 |
4,6-dimethyl-2-(morpholin-4-yl)pyridine-3-carbonitrile |
| 17934 |  A1Z CHEMBL3646221 DB12255 ZINC000117532869 |
3 | C14 H11 Cl N2 O4 | InChI=1S/C14H11ClN2O4/c15 -10-3-1-2-8(4-10)9-5-11(1 8)13(16-6-9)14(21)17-7-12 (19)20/h1-6,18H,7H2,(H,17 ,21)(H,19,20); JGRXMPYUTJLTKT-UHFFFAOYSA-N |
OC(=O)CNC(=O)c1ncc(cc1O)c2cccc(Cl)c2; c1 cc(cc(c1)Cl)c2cc(c(nc2)C(=O)NCC(=O)O)O |
Vadadustat; GSK128863 |
| 17935 |  A20 CHEMBL149082 DB06527 ZINC000001529636 |
2 | C3 H9 N O3 S | InChI=1S/C3H9NO3S/c4-2-1- 3-8(5,6)7/h1-4H2,(H,5,6,7 ); SNKZJIOFVMKAOJ-UHFFFAOYSA-N |
C(CN)CS(=O)(=O)O; O=S(=O)(O)CCCN; NCCC[S ](O)(=O)=O |
3-aminopropane-1-sulfonic acid |
| 17936 |  A21 CHEMBL218006 DB07310 ZINC000014953779 |
4 | C13 H12 F4 N2 O S | InChI=1S/C13H12F4N2OS/c1- 7(8-5-3-4-6-9(8)14)18-11- 19-10(20)12(2,21-11)13(15 ,16)17/h3-7H,1-2H3,(H,18, 19,20)/t7-,12-/m0/s1; KNHNFKZUNFPPQE-MADCSZMMSA-N |
C[CH](NC1=NC(=O)[C](C)(S1)C(F)(F)F)c2ccc cc2F; O=C1N=C(SC1(C)C(F)(F)F)NC(c2ccccc2 F)C; C[C@H](NC1=NC(=O)[C@](C)(S1)C(F)(F) F)c2ccccc2F; CC(c1ccccc1F)NC2=NC(=O)C(S2 )(C)C(F)(F)F; C[C@@H](c1ccccc1F)NC2=NC(= O)[C@@](S2)(C)C(F)(F)F |
(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one |
| 17937 |  A22 ZINC000098208624 |
1 | C20 H27 N10 O16 P3 | InChI=1S/C20H27N10O16P3/c 21-15-9-17(25-3-23-15)29( 5-27-9)19-13(33)11(31)7(4 3-19)1-41-48(37,38)46-49( 39,40)42-2-8-12(32)14(45- 47(34,35)36)20(44-8)30-6- 28-10-16(22)24-4-26-18(10 )30/h3-8,11-14,19-20,31-3 3H,1-2H2,(H,37,38)(H,39,4 0)(H2,21,23,25)(H2,22,24, 26)(H2,34,35,36)/t7-,8-,1 1-,12-,13-,14-,19-,20-/m1 /s1; JRSFRHPGKHPNEL-XPWFQUROSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H] 4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)OP (=O)(O)O)O)O)O)N; c1nc(c2c(n1)n(cn2)C3C( C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n 5cnc6c5ncnc6N)OP(=O)(O)O)O)O)O)N; Nc1ncn c2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O) (=O)OC[CH]4O[CH]([CH](O[P](O)(O)=O)[CH]4 O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O; O=P(O) (OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OP(=O)( O)OCC6OC(n5cnc4c(ncnc45)N)C(OP(=O)(O)O)C 6O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@ ](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H ](O[P](O)(O)=O)[C@@H]4O)n5cnc6c(N)ncnc56 )[C@@H](O)[C@H]3O |
[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE; 2'-PHOSPHATE BIS(ADENOSINE)-5'-DIPHOSPHATE |
| 17938 |  A23 CHEMBL1230695 ZINC000013776853 |
1 | C10 H13 N5 O9 P2 | InChI=1S/C10H13N5O9P2/c11 -8-5-9(13-2-12-8)15(3-14- 5)10-7-6(23-26(19,20)24-7 )4(22-10)1-21-25(16,17)18 /h2-4,6-7,10H,1H2,(H,19,2 0)(H2,11,12,13)(H2,16,17, 18)/t4-,6-,7-,10-/m1/s1; HJMBCNJTGVMDOA-KQYNXXCUSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@ H](O3)COP(=O)(O)O)O[P@@](=O)(O4)O)N; Nc1 ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[C H]4O[P](O)(=O)O[CH]34; c1nc(c2c(n1)n(cn2 )C3C4C(C(O3)COP(=O)(O)O)OP(=O)(O4)O)N; N c1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O) =O)[C@H]4O[P@@](O)(=O)O[C@@H]34; O=P1(OC 2C(OC(C2O1)COP(=O)(O)O)n3c4ncnc(N)c4nc3) O |
ADENOSINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE |
| 17939 |  A24 ZINC000015623492 |
6 | C19 H27 N3 O10 | InChI=1S/C19H27N3O10/c23- 10-14-15(24)16(25)17(26)1 9(32-14)31-13-8-11(7-12(9 -13)22(28)29)18(27)20-1-2 -21-3-5-30-6-4-21/h7-9,14 -17,19,23-26H,1-6,10H2,(H ,20,27)/t14-,15+,16+,17-, 19+/m1/s1; WUPHPSHNWMGIKP-RDHIYWLCSA-N |
c1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO) O)O)O)C(=O)NCCN3CCOCC3; [O-][N+](=O)c3cc (OC1OC(C(O)C(O)C1O)CO)cc(C(=O)NCCN2CCOCC 2)c3; c1c(cc(cc1[N+](=O)[O-])O[C@@H]2[C@ @H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)N CCN3CCOCC3; OC[C@H]1O[C@H](Oc2cc(cc(c2)[ N+]([O-])=O)C(=O)NCCN3CCOCC3)[C@H](O)[C@ @H](O)[C@H]1O; OC[CH]1O[CH](Oc2cc(cc(c2) [N+]([O-])=O)C(=O)NCCN3CCOCC3)[CH](O)[CH ](O)[CH]1O |
(3-NITRO-5-(2-MORPHOLIN-4-YL-ETHYLAMINOCARBONYL)PHENYL)-GALACTOPYRANOSIDE; BMSC-0011 |
| 17940 |  A25 CHEMBL223512 DB07311 ZINC000014958160 |
1 | C16 H17 Cl N4 O3 | InChI=1S/C16H17ClN4O3/c17 -11-4-5-13-12(8-11)19-16( 22)21-14-9-18-10-15(20-14 )24-7-3-1-2-6-23-13/h4-5, 8-10H,1-3,6-7H2,(H2,19,20 ,21,22); JRSWWYITYIOHOP-UHFFFAOYSA-N |
c1cc2c(cc1Cl)NC(=O)Nc3cncc(n3)OCCCCCO2; Clc1ccc2OCCCCCOc3cncc(NC(=O)Nc2c1)n3; Cl c3cc2c(OCCCCCOc1nc(cnc1)NC(=O)N2)cc3 |
18-CHLORO-11,12,13,14-TETRAHYDRO-1H,10H-8,4-(AZENO)-9,15,1,3,6-BENZODIOXATRIAZACYCLOHEPTADECIN-2-ONE; 7-CHLORO-11,17-DIOXA-2,4,20,22-TETRAAZA-TRICYCLO[16.3.1.0*5,10*]DOCOSA-1(22),5(10),6,8,18,20-HEXAEN-3-ONE |
| 17941 |  A26 CHEMBL973 DB08880 ZINC000013512456 |
2 | C12 H9 F3 N2 O2 | InChI=1S/C12H9F3N2O2/c1-7 (18)10(6-16)11(19)17-9-4- 2-8(3-5-9)12(13,14)15/h2- 5,18H,1H3,(H,17,19)/b10-7 -; UTNUDOFZCWSZMS-YFHOEESVSA-N |
C/C(=C(\C#N)/C(=O)Nc1ccc(cc1)C(F)(F)F)/O ; CC(O)=C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F; CC(/O)=C(C#N)/C(=O)Nc1ccc(cc1)C(F)(F)F; O=C(Nc1ccc(cc1)C(F)(F)F)C(/C#N)=C(\O)C; CC(=C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F)O |
(2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide; ANTIPROLIFERATIVE AGENT A771726 |
| 17942 |  A27 CHEMBL1093745 ZINC000044460264 |
1 | C23 H21 N3 O2 | InChI=1S/C23H21N3O2/c1-2- 6-22(28)24-23-20-13-18(15 -7-4-3-5-8-15)19(14-21(20 )25-26-23)16-9-11-17(27)1 2-10-16/h3-5,7-14,27H,2,6 H2,1H3,(H2,24,25,26,28); KYYOHACAJWYNOT-UHFFFAOYSA-N |
CCCC(=O)Nc1c2cc(c(cc2[nH]n1)c3ccc(cc3)O) c4ccccc4; CCCC(=O)Nc1n[nH]c2cc(c3ccc(O)c c3)c(cc12)c4ccccc4 |
N-[6-(4-hydroxyphenyl)-5-phenyl-1H-indazol-3-yl]butanamide |
| 17943 |  A28 CHEMBL1091788 ZINC000044460265 |
1 | C17 H15 F2 N3 O | InChI=1S/C17H15F2N3O/c1-2 -6-13(23)20-17-12-9-11(10 -7-4-3-5-8-10)14(18)15(19 )16(12)21-22-17/h3-5,7-9H ,2,6H2,1H3,(H2,20,21,22,2 3); TZFLUWBMBJLZQO-UHFFFAOYSA-N |
CCCC(=O)Nc1c2cc(c(c(c2[nH]n1)F)F)c3ccccc 3; CCCC(=O)Nc1n[nH]c2c(F)c(F)c(cc12)c3cc ccc3 |
N-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)butanamide |
| 17944 |  A29 CHEMBL1230698 |
1 | C8 H6 O4 | InChI=1S/C8H6O4/c9-6-3-1- 2-5(4-6)7(10)8(11)12/h1-4 ,9H,(H,11,12); NBDYDHVCTKPDRI-UHFFFAOYSA-N |
O=C(c1cc(O)ccc1)C(=O)O; c1cc(cc(c1)O)C(= O)C(=O)O; OC(=O)C(=O)c1cccc(O)c1 |
2-(3-HYDROXYPHENYL)-2-OXO-ETHANOIC ACID |
| 17945 |  A2B ZINC000584905495 |
2 | C5 H10 B O7 | InChI=1S/C5H10BO7/c7-2-5- 4(3(8)1-11-5)12-6(9,10)13 -5/h3-4,7-10H,1-2H2/q-1/t 3-,4+,5+/m0/s1; HLBKGCVZIOGTKY-VPENINKCSA-N |
OC[C]12OC[CH](O)[CH]1O[B-](O)(O)O2; OCC2 1C(O[B-](O1)(O)O)C(O)CO2; OC[C@]12OC[C@H ](O)[C@H]1O[B-](O)(O)O2; [B-]1(O[C@@H]2[ C@H](CO[C@@]2(O1)CO)O)(O)O; [B-]1(OC2C(C OC2(O1)CO)O)(O)O |
L-xylulofuranose-1,2-borate |
| 17946 |  A2C |
2 | C18 H20 N6 O2 | InChI=1S/C18H20N6O2/c19-1 7(20)11-1-3-15(25)13(7-11 )9-23-5-6-24-10-14-8-12(1 8(21)22)2-4-16(14)26/h1-4 ,7-10,25-26H,5-6H2,(H3,19 ,20)(H3,21,22); YUJGWDWOHQDFJV-UHFFFAOYSA-N |
NC(=N)c1ccc(O)c(C=NCCN=Cc2cc(ccc2O)C(N)= N)c1; c1cc(c(cc1C(=N)N)C=NCCN=Cc2cc(ccc2 O)C(=N)N)O; [H]/N=C(\N)/c1cc(c(cc1)O)C=N CCN=Cc2c(ccc(c2)/C(=N\[H])/N)O |
3,3'-[ethane-1,2-diylbis(nitrilomethylylidene)]bis(4-hydroxybenzenecarboximidamide) |
| 17947 |  A2D ZINC000024852723 |
1 | C20 H26 N10 O13 P2 | InChI=1S/C20H26N10O13P2/c 21-15-9-17(25-3-23-15)29( 5-27-9)19-13(33)11(31)7(4 1-19)1-39-44(35,36)43-45( 37,38)40-2-8-12(32)14(34) 20(42-8)30-6-28-10-16(22) 24-4-26-18(10)30/h3-8,11- 14,19-20,31-34H,1-2H2,(H, 35,36)(H,37,38)(H2,21,23, 25)(H2,22,24,26)/t7-,8-,1 1-,12-,13-,14-,19-,20-/m1 /s1; AKDJDUXNKGWGAZ-XPWFQUROSA-N |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)( =O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C @@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O ; O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O )OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6 O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H] ([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)OC[ C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc 6N)O)O)O)O)N; c1nc(c2c(n1)n(cn2)C3C(C(C( O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc 6c5ncnc6N)O)O)O)O)N; Nc1ncnc2n(cnc12)[CH ]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[ CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH]( O)[CH]3O |
BIS{[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL} DIHYDROGEN DIPHOSPHATE; BIS(ADENOSINE)-5'-DIPHOSPHATE |
| 17948 |  A2E DB04615 ZINC000012504438 |
2 | C32 H44 N4 O | InChI=1S/C32H44N4O/c37-31 -21-20-24-27(18-13-19-28( 24)36-31)33-22-11-5-3-1-2 -4-6-12-23-34-32-25-14-7- 9-16-29(25)35-30-17-10-8- 15-26(30)32/h7,9,14,16,20 -21,27,33H,1-6,8,10-13,15 ,17-19,22-23H2,(H,34,35)( H,36,37)/t27-/m0/s1; ROTFGKJJMRTWBD-MHZLTWQESA-N |
c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCCCCCN[C @H]4CCCC5=C4C=CC(=O)N5; c1ccc2c(c1)c(c3c (n2)CCCC3)NCCCCCCCCCCNC4CCCC5=C4C=CC(=O) N5; O=C1NC2=C(C=C1)[CH](CCC2)NCCCCCCCCCC Nc3c4CCCCc4nc5ccccc35; O=C1C=CC2=C(N1)CC CC2NCCCCCCCCCCNc3c5ccccc5nc4c3CCCC4; O=C 1NC2=C(C=C1)[C@H](CCC2)NCCCCCCCCCCNc3c4C CCCc4nc5ccccc35 |
(5S)-5-{[10-(1,2,3,4-TETRAHYDROACRIDIN-9-YLAMINO)DECYL]AMINO}-5,6,7,8-TETRAHYDROQUINOLIN-2(1H)-ONE; (S)-N-9 -(1 ,2 ,3 ,4 -TETRAHYDROACRIDINYL)-N'-5 -[5 ,6 ,7 ,8 -TETRAHYDRO-2'(1'H)-QUINOLINONYL]-1,10-DIAMINODECANE; (S)-TACRINE(10)-HUPYRIDONE |
| 17949 |  A2F CHEMBL580404 ZINC000001641355 |
3 | C5 H4 F N5 | InChI=1S/C5H4FN5/c6-5-10- 3(7)2-4(11-5)9-1-8-2/h1H, (H3,7,8,9,10,11); WKMPTBDYDNUJLF-UHFFFAOYSA-N |
Nc1nc(F)nc2nc[nH]c12; Fc1nc(c2c(n1)ncn2) N; c1[nH]c2c(nc(nc2n1)F)N |
2-fluoroadenine; 2-fluoro-7H-purin-6-amine |
| 17950 |  A2G CHEMBL1230702 DB03567 ZINC000002562219 |
0 | C8 H15 N O6 | InChI=1S/C8H15NO6/c1-3(11 )9-5-7(13)6(12)4(2-10)15- 8(5)14/h4-8,10,12-14H,2H2 ,1H3,(H,9,11)/t4-,5-,6+,7 -,8+/m1/s1; OVRNDRQMDRJTHS-CBQIKETKSA-N |
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1 O)CO)O)O; CC(=O)N[CH]1[CH](O)O[CH](CO)[C H](O)[CH]1O; CC(=O)N[C@H]1[C@@H](O)O[C@H ](CO)[C@H](O)[C@@H]1O; O=C(NC1C(O)C(O)C( OC1O)CO)C; CC(=O)NC1C(C(C(OC1O)CO)O)O |
2-acetamido-2-deoxy-alpha-D-galactopyranose; N-acetyl-alpha-D-galactosamine; 2-acetamido-2-deoxy-alpha-D-galactose; 2-acetamido-2-deoxy-D-galactose; 2-acetamido-2-deoxy-galactose; N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE |
| 17951 |  A2H |
4 | C20 H22 B Cl N6 O9 P | InChI=1S/C20H24BClN6O9P/c 1-2-32-10-4-3-9(22)13-11( 5-23)35-21(14(10)13)36-16 -12(6-33-38(29,30)31)34-2 0(17(16)37-21)28-8-27-15- 18(24)25-7-26-19(15)28/h3 -4,7-8,11-12,16-17,20H,2, 5-6,23H2,1H3,(H2,24,25,26 )(H2,29,30,31)/q-1/p-2/t1 1-,12-,16-,17-,20-,21+/m1 /s1; QVHGEDIRODVXDV-RIMGRJFKSA-L |
[B-]12(c3c(ccc(c3C(O1)CN)Cl)OCC)OC4C(OC( C4O2)n5cnc6c5ncnc6N)COP(=O)([O-])[O-]; C COc1ccc(Cl)c2[C@@H](CN)O[B-]3(O[C@@H]4[C @@H](CO[P]([O-])([O-])=O)O[C@H]([C@@H]4O 3)n5cnc6c(N)ncnc56)c12; CCOc1ccc(Cl)c2[C H](CN)O[B-]3(O[CH]4[CH](CO[P]([O-])([O-] )=O)O[CH]([CH]4O3)n5cnc6c(N)ncnc56)c12; [B-]12(c3c(ccc(c3[C@H](O1)CN)Cl)OCC)O[C@ @H]4[C@H](O[C@H]([C@@H]4O2)n5cnc6c5ncnc6 N)COP(=O)([O-])[O-] |
4-Chloro-3-aminomethyl-7-[ethoxy]-3H-benzo[C][1,2]oxaborol-1-ol modified adenosine |
| 17952 |  A2I CHEMBL4079934 |
1 | C21 H21 N3 O2 S | InChI=1S/C21H21N3O2S/c1-1 5-11-16(2)23-21(22-15)27- 14-20(25)24-18-8-6-7-17(1 2-18)13-26-19-9-4-3-5-10- 19/h3-12H,13-14H2,1-2H3,( H,24,25); UTHZHWWWTOWRMG-UHFFFAOYSA-N |
Cc1cc(nc(n1)SCC(=O)Nc2cccc(c2)COc3ccccc3 )C; Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccccc3 )c2)n1 |
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-(phenoxymethyl)phenyl]ethanamide |
| 17953 |  A2J CHEMBL1463512 ZINC000008873813 |
1 | C9 H5 F3 N2 O | InChI=1S/C9H5F3N2O/c10-9( 11,12)7-8(15)14-6-4-2-1-3 -5(6)13-7/h1-4H,(H,14,15); NOGLKXWLUDJZDQ-UHFFFAOYSA-N |
c21c(cccc1)NC(=O)C(=N2)C(F)(F)F; c1ccc2c (c1)NC(=O)C(=N2)C(F)(F)F; FC(F)(F)C1=Nc2 ccccc2NC1=O |
3-(trifluoromethyl)quinoxalin-2(1H)-one |
| 17954 |  A2K CHEMBL409661 ZINC000029060727 |
1 | C35 H37 N O2 | InChI=1S/C35H37NO2/c1-3-2 1-18-31-29-14-12-25-17-27 (37)13-15-28(25)32(29)30( 19-35(31,2)33(21)34(38)24 -10-11-24)23-8-6-22(7-9-2 3)26-5-4-16-36-20-26/h3-9 ,16-17,20-21,24,29-31,33H ,1,10-15,18-19H2,2H3/t21- ,29+,30-,31+,33-,35+/m1/s 1; AUWGCRAJBXNPNU-WWVPXYRRSA-N |
CC12CC(C3=C4CCC(=O)C=C4CCC3C1CC(C2C(=O)C 5CC5)C=C)c6ccc(cc6)c7cccnc7; C[C]12C[CH] (c3ccc(cc3)c4cccnc4)C5=C6CCC(=O)C=C6CC[C H]5[CH]1C[CH](C=C)[CH]2C(=O)C7CC7; C[C@] 12C[C@H](c3ccc(cc3)c4cccnc4)C5=C6CCC(=O) C=C6CC[C@H]5[C@@H]1C[C@@H](C=C)[C@@H]2C( =O)C7CC7; O=C(C1CC1)C6C(\C=C)CC7C3C(=C2C (=CC(=O)CC2)CC3)C(c5ccc(c4cccnc4)cc5)CC6 7C; C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@ H]3[C@@H]1C[C@H]([C@@H]2C(=O)C5CC5)C=C)c 6ccc(cc6)c7cccnc7 |
(8S,11R,13S,14S,16S,17S)-17-cyclopropylcarbonyl-16-ethenyl-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one |
| 17955 |  A2L ZINC000058638478 |
0 | C13 H20 N5 O8 P | InChI=1S/C13H20N5O8P/c1-2 3-2-3-24-10-7(4-25-27(20, 21)22)26-13(9(10)19)18-6- 17-8-11(14)15-5-16-12(8)1 8/h5-7,9-10,13,19H,2-4H2, 1H3,(H2,14,15,16)(H2,20,2 1,22)/t7-,9-,10-,13-/m1/s 1; LISGIEGLNMXMPT-QYVSTXNMSA-N |
O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O CCOC; COCCO[CH]1[CH](O)[CH](O[CH]1CO[P]( O)(O)=O)n2cnc3c(N)ncnc23; COCCO[C@@H]1[C @H](O[C@H]([C@@H]1O)n2cnc3c2ncnc3N)COP(= O)(O)O; COCCO[C@H]1[C@@H](O)[C@@H](O[C@@ H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23; COCCO C1C(OC(C1O)n2cnc3c2ncnc3N)COP(=O)(O)O |
3'-O-METHYOXYETHYL-ADENOSINE 5'-MONOPHOSPHATE |
| 17956 |  A2M CHEMBL1229561 |
2 | C11 H16 N5 O7 P | InChI=1S/C11H16N5O7P/c1-2 1-8-7(17)5(2-22-24(18,19) 20)23-11(8)16-4-15-6-9(12 )13-3-14-10(6)16/h3-5,7-8 ,11,17H,2H2,1H3,(H2,12,13 ,14)(H2,18,19,20)/t5-,7-, 8-,11-/m1/s1; TVGFEBXIZUYVFR-IOSLPCCCSA-N |
CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n 2cnc3c(N)ncnc23; O=P(O)(O)OCC3OC(n2cnc1c (ncnc12)N)C(OC)C3O; CO[C@@H]1[C@H](O)[C@ @H](CO[P](O)(O)=O)O[C@H]1n2cnc3c(N)ncnc2 3; COC1C(C(OC1n2cnc3c2ncnc3N)COP(=O)(O)O )O; CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c 2ncnc3N)COP(=O)(O)O)O |
2'-O-methyladenosine 5'-(dihydrogen phosphate) |
| 17957 |  A2N ZINC000064746557 |
6 | C17 H26 N6 O14 P2 | InChI=1S/C17H26N6O14P2/c1 -6(24)22-9-11(25)7(36-17( 9)28)2-33-38(29,30)37-39( 31,32)34-3-8-12(26)13(27) 16(35-8)23-5-21-10-14(18) 19-4-20-15(10)23/h4-5,7-9 ,11-13,16-17,25-28H,2-3H2 ,1H3,(H,22,24)(H,29,30)(H ,31,32)(H2,18,19,20)/t7-, 8-,9-,11-,12-,13-,16-,17- /m1/s1; YKUBGMLROVEQHG-YUGVQSHHSA-N |
CC(=O)NC1C(C(OC1O)COP(=O)(O)OP(=O)(O)OCC 2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O; CC(=O)N[ C@@H]1[C@@H]([C@H](O[C@H]1O)CO[P@](=O)(O )O[P@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H] (O2)n3cnc4c3ncnc4N)O)O)O; CC(=O)N[C@H]1[ C@H](O)O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[ C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)n cnc34)[C@H]1O; O=C(NC1C(O)C(OC1O)COP(=O) (O)OP(=O)(OCC4OC(n2c3ncnc(N)c3nc2)C(O)C4 O)O)C; CC(=O)N[CH]1[CH](O)O[CH](CO[P](O) (=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2 O)n3cnc4c(N)ncnc34)[CH]1O |
[(2R,3S,4R,5R)-4-(acetylamino)-3,5-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate; 2'-N-Acetyl ADP ribose |
| 17958 |  A2O ZINC000008840605 |
1 | C19 H22 N2 O3 S | InChI=1S/C19H22N2O3S/c1-2 -12-21-18-10-9-17(13-16(1 8)8-11-19(21)22)20-25(23, 24)14-15-6-4-3-5-7-15/h3- 7,9-10,13,20H,2,8,11-12,1 4H2,1H3; WJJPXAGBDPXKEP-UHFFFAOYSA-N |
CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccccc3)c cc12; CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3 ccccc3; O=S(=O)(Nc1ccc2c(c1)CCC(=O)N2CCC )Cc3ccccc3 |
N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-phenylmethanesulfonamide |
| 17959 |  A2P CHEMBL1161861 DB02098 ZINC000004096223 |
60 | C10 H15 N5 O10 P2 | InChI=1S/C10H15N5O10P2/c1 1-8-5-9(13-2-12-8)15(3-14 -5)10-7(25-27(20,21)22)6( 16)4(24-10)1-23-26(17,18) 19/h2-4,6-7,10,16H,1H2,(H 2,11,12,13)(H2,17,18,19)( H2,20,21,22)/t4-,6-,7-,10 -/m1/s1; AEOBEOJCBAYXBA-KQYNXXCUSA-N |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O )=O)[C@@H](O)[C@H]3O[P](O)(O)=O; c1nc(c2 c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)OP(= O)(O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[ P](O)(O)=O)[CH](O)[CH]3O[P](O)(O)=O; O=P (O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OP(=O)(O )O)C3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([ C@@H]([C@H](O3)COP(=O)(O)O)O)OP(=O)(O)O) N |
ADENOSINE-2'-5'-DIPHOSPHATE |
| 17960 |  A2Q CHEMBL1439332 ZINC000100004096 |
16 | C6 H8 O | InChI=1S/C6H8O/c7-6-4-2-1 -3-5-6/h2,4H,1,3,5H2; FWFSEYBSWVRWGL-UHFFFAOYSA-N |
C1CC=CC(=O)C1; O=C1CCCC=C1; O=C1C=CCCC1 | cyclohex-2-en-1-one; cyclohex-2-enone |
| 17961 |  A2R ZINC000044460250 |
19 | C15 H24 N5 O17 P3 | InChI=1S/C15H24N5O17P3/c1 6-12-7-13(18-3-17-12)20(4 -19-7)14-11(36-38(25,26)2 7)9(22)6(34-14)2-33-40(30 ,31)37-39(28,29)32-1-5-8( 21)10(23)15(24)35-5/h3-6, 8-11,14-15,21-24H,1-2H2,( H,28,29)(H,30,31)(H2,16,1 7,18)(H2,25,26,27)/t5-,6- ,8-,9-,10-,11-,14-,15-/m1 /s1; ICNHOLCERMYLRZ-KEOHHSTQSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O [P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[ CH](O)[CH]3O[P](O)(O)=O; c1nc(c2c(n1)n(c n2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](= O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([ C@@H](O4)O)O)O)O)OP(=O)(O)O)N; O=P(O)(O) OC3C(O)C(OC3n1c2ncnc(N)c2nc1)COP(=O)(O)O P(=O)(O)OCC4OC(O)C(O)C4O; c1nc(c2c(n1)n( cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C( C(C(O4)O)O)O)O)OP(=O)(O)O)N; Nc1ncnc2n(c nc12)[C@@H]3O[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[P](O)(O)=O |
[(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4R,5R)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE |
| 17962 |  A2T CHEMBL1230705 ZINC000038528081 |
2 | C35 H48 N4 O | InChI=1S/C35H48N4O/c1-5-6 -7-8-29-9-13-31(14-10-29) 35(40)39(34-20-25-38(26-2 1-34)24-19-28(2)3)27-30-1 1-15-32(16-12-30)37(4)33- 17-22-36-23-18-33/h9-18,2 2-23,28,34H,5-8,19-21,24- 27H2,1-4H3; WRFRQUOWNCJODU-UHFFFAOYSA-N |
CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)N(C)c3c cncc3)C4CCN(CCC(C)C)CC4; CCCCCc1ccc(cc1) C(=O)N(Cc2ccc(cc2)N(C)c3ccncc3)C4CCN(CC4 )CCC(C)C; O=C(c1ccc(cc1)CCCCC)N(C2CCN(CC C(C)C)CC2)Cc4ccc(N(c3ccncc3)C)cc4 |
N-[1-(3-METHYLBUTYL)PIPERIDIN-4-YL]-N-{4-[METHYL(PYRIDIN-4-YL)AMINO]BENZYL}-4-PENTYLBENZAMIDE |
| 17963 |  A2U |
2 | C23 H40 N7 O16 P3 S | InChI=1S/C23H40N7O16P3S/c 1-4-50-8-7-25-14(31)5-6-2 6-21(34)18(33)23(2,3)10-4 3-49(40,41)46-48(38,39)42 -9-13-17(45-47(35,36)37)1 6(32)22(44-13)30-12-29-15 -19(24)27-11-28-20(15)30/ h11-13,16-18,22,32-33H,4- 10H2,1-3H3,(H,25,31)(H,26 ,34)(H,38,39)(H,40,41)(H2 ,24,27,28)(H2,35,36,37)/t 13-,16-,17-,18+,22+/m1/s1; YGTAAWZKDDQUQN-RJFKWGFDSA-N |
CCSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O) (O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](O 1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O; CCSCCNC (=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O [P](O)(=O)OC[C@H]1O[C@@H]([C@H](O)[C@@H] 1O[P](O)(O)=O)n2cnc3c(N)ncnc23; CCSCCNC( =O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P ](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O) (O)=O)n2cnc3c(N)ncnc23; CCSCCNC(=O)CCNC( =O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C (O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O |
S-Ethyl-CoA |
| 17964 |  A2V |
1 | C20 H22 F2 N2 O3 S | InChI=1S/C20H22F2N2O3S/c1 -3-8-24-19-6-5-16(11-15(1 9)4-7-20(24)25)23-28(26,2 7)12-14-9-17(21)13(2)18(2 2)10-14/h5-6,9-11,23H,3-4 ,7-8,12H2,1-2H3; XZSGULACVTVKML-UHFFFAOYSA-N |
CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3cc(F)c(C )c(F)c3)ccc12; CCCN1c2ccc(cc2CCC1=O)NS(= O)(=O)Cc3cc(c(c(c3)F)C)F; c1(cc(F)c(C)c( c1)F)CS(Nc3cc2CCC(N(CCC)c2cc3)=O)(=O)=O |
1-(3,5-difluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide; AMF2beta |
| 17965 |  A2W CHEMBL4087790 |
1 | C19 H15 F N4 | InChI=1S/C19H15FN4/c20-17 -8-6-15(7-9-17)19-16(12-2 3-11-10-21-14-23)13-24(22 -19)18-4-2-1-3-5-18/h1-11 ,13-14H,12H2; KWPMFVYWNXVKNC-UHFFFAOYSA-N |
c1ccc(cc1)n2cc(c(n2)c3ccc(cc3)F)Cn4ccnc4 ; Fc1ccc(cc1)c2nn(cc2Cn3ccnc3)c4ccccc4 |
3-(4-fluorophenyl)-4-(imidazol-1-ylmethyl)-1-phenyl-pyrazole |
| 17966 |  A2X CHEMBL4476189 |
1 | C20 H19 N3 O S2 | InChI=1S/C20H19N3OS2/c1-1 4-12-15(2)22-20(21-14)25- 13-19(24)23-16-8-10-18(11 -9-16)26-17-6-4-3-5-7-17/ h3-12H,13H2,1-2H3,(H,23,2 4); KOUOSAPHOUALKH-UHFFFAOYSA-N |
Cc1cc(C)nc(SCC(=O)Nc2ccc(Sc3ccccc3)cc2)n 1; Cc1cc(nc(n1)SCC(=O)Nc2ccc(cc2)Sc3cccc c3)C |
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-phenylsulfanylphenyl)ethanamide |
| 17967 |  A2Y |
1 | C18 H23 N2 O S | InChI=1S/C18H22N2OS/c1-2- 17(22-3-1)16-7-15(20-21-1 6)11-19-18-8-12-4-13(9-18 )6-14(5-12)10-18/h1-3,7,1 2-14,19H,4-6,8-11H2/p+1/t 12-,13+,14-,18-; PBZWFIHUWUZQDJ-WXZYKRPKSA-O |
c1cc(sc1)c2cc(no2)C[NH2+]C34CC5CC(C3)CC( C5)C4; n2oc(c1sccc1)cc2C[NH2+]C45CC3CC(C C(C3)C4)C5; C([NH2+]C12CC3CC(CC(C3)C1)C2 )c4cc(on4)c5sccc5 |
(3S,5S,7S)-N-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-aminium |
| 17968 |  A2Z CHEMBL492763 ZINC000045506538 |
4 | C12 H11 N O3 | InChI=1S/C12H11NO3/c1-7-5 -10(14)13(2)11-8(7)3-4-9- 12(11)16-6-15-9/h3-5H,6H2 ,1-2H3; FEMZVADPTYXZIF-UHFFFAOYSA-N |
CN1C(=O)C=C(C)c2ccc3OCOc3c12; CC1=CC(=O) N(c2c1ccc3c2OCO3)C; O=C1C=C(c3c(N1C)c2OC Oc2cc3)C |
6,9-dimethyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one |
| 17969 |  A30 ZINC000001676579 |
0 | C11 H15 N O3 | InChI=1S/C11H15NO3/c1-2-1 5-9-5-3-8(4-6-9)7-10(12)1 1(13)14/h3-6,10H,2,7,12H2 ,1H3,(H,13,14)/t10-/m0/s1; RMYPEYHEPIZYDJ-JTQLQIEISA-N |
CCOc1ccc(cc1)C[C@@H](C(=O)O)N; CCOc1ccc( C[CH](N)C(O)=O)cc1; CCOc1ccc(C[C@H](N)C( O)=O)cc1; CCOc1ccc(cc1)CC(C(=O)O)N; CCOc 1ccc(cc1)CC(N)C(=O)O |
O-ethyl-L-tyrosine |
| 17970 |  A31 |
1 | C44 H76 N6 O8 S | InChI=1S/C44H76N6O8S/c51- 38(13-6-5-12-37-41-36(32- 59-37)49-43(55)50-41)46-1 8-10-20-56-22-24-58-25-23 -57-21-11-19-47-40(53)15- 9-14-39(52)45-16-7-3-1-2- 4-8-17-48-42(54)44-29-33- 26-34(30-44)28-35(27-33)3 1-44/h33-37,41H,1-32H2,(H ,45,52)(H,46,51)(H,47,53) (H,48,54)(H2,49,50,55)/t3 3-,34+,35-,36-,37-,41-,44 -/m0/s1; HRVLISBOPSEFOL-ROOKXUDOSA-N |
O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCOC COCCOCCCNC(=O)CCCC(=O)NCCCCCCCCNC(=O)[C] 34C[CH]5[CH2]C([CH2][CH](C5)C3)C4; O=C1N C2C(SCC2N1)CCCCC(=O)NCCCOCCOCCOCCCNC(=O) CCCC(=O)NCCCCCCCCNC(=O)C35CC4CC(C3)CC(C4 )C5; C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)N CCCOCCOCCOCCCNC(=O)CCCC(=O)NCCCCCCCCNC(= O)C34CC5CC(C3)CC(C5)C4)NC(=O)N2; O=C(CCC C[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCOCCO CCOCCCNC(=O)CCCC(=O)NCCCCCCCCNC(=O)[C]34 C[CH]5[CH2]C([CH2][CH](C5)C3)C4; C1C2CC3 CC1CC(C2)(C3)C(=O)NCCCCCCCCNC(=O)CCCC(=O )NCCCOCCOCCOCCCNC(=O)CCCCC4C5C(CS4)NC(=O )N5 |
N-{15-oxo-19-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-4,7,10-trioxa-14-azanonadec-1-yl}-N'-(8-{[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbonyl]amino}octyl)pentanediamide |
| 17971 |  A32 ZINC000033821174 |
23 | C20 H29 N3 O10 | InChI=1S/C20H29N3O10/c24- 11-15-16(25)17(26)18(27)2 0(33-15)32-14-9-12(8-13(1 0-14)23(29)30)19(28)21-2- 1-3-22-4-6-31-7-5-22/h8-1 0,15-18,20,24-27H,1-7,11H 2,(H,21,28)/t15-,16+,17+, 18-,20+/m1/s1; CBPMHEKCQNCVNT-QTVCLEQKSA-N |
c1c(cc(cc1[N+](=O)[O-])O[C@@H]2[C@@H]([C @H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCCCN3C COCC3; OC[C@H]1O[C@H](Oc2cc(cc(c2)[N+]([ O-])=O)C(=O)NCCCN3CCOCC3)[C@H](O)[C@@H]( O)[C@H]1O; c1c(cc(cc1[N+](=O)[O-])OC2C(C (C(C(O2)CO)O)O)O)C(=O)NCCCN3CCOCC3; OC[C H]1O[CH](Oc2cc(cc(c2)[N+]([O-])=O)C(=O)N CCCN3CCOCC3)[CH](O)[CH](O)[CH]1O; [O-][N +](=O)c3cc(OC1OC(C(O)C(O)C1O)CO)cc(C(=O) NCCCN2CCOCC2)c3 |
(3-NITRO-5-(3-MORPHOLIN-4-YL-PROPYLAMINOCARBONYL)PHENYL)-GALACTOPYRANOSIDE; BMSC-0010 |
| 17972 |  A33 CHEMBL1187596 |
2 | C6 H9 N O6 | InChI=1S/C6H9NO6/c7-6(5(1 2)13,1-3(8)9)2-4(10)11/h1 -2,7H2,(H,8,9)(H,10,11)(H ,12,13); ZJBWCVAEGNLETQ-UHFFFAOYSA-N |
C(C(=O)O)C(CC(=O)O)(C(=O)O)N; NC(CC(O)=O )(CC(O)=O)C(O)=O; O=C(O)CC(N)(C(=O)O)CC( =O)O |
2-(carboxymethyl)-D-aspartic acid |
| 17973 |  A34 |
0 | C11 H16 N5 O6 P | InChI=1/C11H16N5O6P/c1-12 -10-9-11(14-4-13-10)16(5- 15-9)8-2-6(17)7(22-8)3-21 -23(18,19)20/h4-8,17H,2-3 H2,1H3,(H,12,13,14)(H2,18 ,19,20)/t6-,7+,8+/m0/s1/f /h12,18-19H; MGKYNCZAQIZDCV-KRXJAMNADT |
CNc1c2c(ncn1)n(cn2)C3CC(C(O3)COP(=O)(O)O )O; CNc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](C O[P](O)(O)=O)O3; CNc1c2c(ncn1)n(cn2)[C@H ]3C[C@@H]([C@H](O3)COP(=O)(O)O)O; CNc1nc nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O )(O)=O)O3; O=P(O)(O)OCC3OC(n2cnc1c(ncnc1 2)NC)CC3O |
N6-METHYL DEOXYADENOSINE 5'-MONOPHOSPHATE |
| 17974 |  A35 |
0 | C11 H17 N6 O6 P | InChI=1/C11H17N6O6P/c1-13 -11-15-9(12)8-10(16-11)17 (4-14-8)7-2-5(18)6(23-7)3 -22-24(19,20)21/h4-7,18H, 2-3H2,1H3,(H2,19,20,21)(H 3,12,13,15,16)/t5-,6+,7+/ m0/s1/f/h13,19-20H,12H2; CADXCCUKYVHUJO-PKKBXXIYDN |
CNc1nc(N)c2ncn([C@H]3C[C@H](O)[C@@H](CO[ P](O)(O)=O)O3)c2n1; CNc1nc(c2c(n1)n(cn2) [C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N; CNc1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O) O)O)N; CNc1nc(N)c2ncn([CH]3C[CH](O)[CH]( CO[P](O)(O)=O)O3)c2n1; O=P(O)(O)OCC3OC(n 2cnc1c(nc(nc12)NC)N)CC3O |
2-AMINO DEOXYADENOSINE 5'-MONOPHOSPHATE |
| 17975 |  A36 CHEMBL3087807 |
2 | C13 H21 F N2 O2 S | InChI=1S/C13H21FN2O2S/c1- 3-16(4-2)10-9-15-19(17,18 )11-12-5-7-13(14)8-6-12/h 5-8,15H,3-4,9-11H2,1-2H3; UKOZIEJMLUYTMK-UHFFFAOYSA-N |
Fc1ccc(cc1)CS(=O)(=O)NCCN(CC)CC; CCN(CC) CCNS(=O)(=O)Cc1ccc(cc1)F; CCN(CC)CCN[S]( =O)(=O)Cc1ccc(F)cc1 |
N-[2-(diethylamino)ethyl]-1-(4-fluorophenyl)methanesulfonamide |
| 17976 |  A37 CHEMBL207095 DB07312 ZINC000036241914 |
4 | C13 H7 Cl3 N2 O3 S | InChI=1S/C13H7Cl3N2O3S/c1 4-7-2-4-11-10(5-7)17-13(2 1-11)18-22(19,20)12-6-8(1 5)1-3-9(12)16/h1-6H,(H,17 ,18); JCXZHFCBNFFHRC-UHFFFAOYSA-N |
Clc1cc(c(Cl)cc1)S(=O)(=O)Nc2nc3cc(Cl)ccc 3o2; c1cc2c(cc1Cl)nc(o2)NS(=O)(=O)c3cc(c cc3Cl)Cl; Clc1ccc2oc(N[S](=O)(=O)c3cc(Cl )ccc3Cl)nc2c1 |
2,5-DICHLORO-N-(5-CHLORO-1,3-BENZOXAZOL-2-YL)BENZENESULFONAMIDE |
| 17977 |  A38 ZINC000058631678 |
0 | C10 H14 N5 O7 P | InChI=1S/C10H14N5O7P/c11- 8-7-9(13-3-12-8)15(10(17) 14-7)6-1-4(16)5(22-6)2-21 -23(18,19)20/h3-6,16H,1-2 H2,(H,14,17)(H2,11,12,13) (H2,18,19,20)/t4-,5+,6+/m 0/s1; QFGWDFAYOAGQDH-KVQBGUIXSA-N |
c1nc(c2c(n1)N(C(=O)N2)C3CC(C(O3)COP(=O)( O)O)O)N; c1nc(c2c(n1)N(C(=O)N2)[C@H]3C[C @@H]([C@H](O3)COP(=O)(O)O)O)N; O=C2Nc1c( ncnc1N2C3OC(C(O)C3)COP(=O)(O)O)N; Nc1ncn c2N([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C (=O)Nc12; Nc1ncnc2N([C@H]3C[C@H](O)[C@@H ](CO[P](O)(O)=O)O3)C(=O)Nc12 |
8-OXY DEOXYADENOSINE-5'-MONOPHOSPHATE |
| 17978 |  A39 CHEMBL1229561 |
0 | C11 H16 N5 O7 P | InChI=1/C11H16N5O7P/c1-21 -8-7(17)5(2-22-24(18,19)2 0)23-11(8)16-4-15-6-9(12) 13-3-14-10(6)16/h3-5,7-8, 11,17H,2H2,1H3,(H2,12,13, 14)(H2,18,19,20)/t5-,7-,8 -,11-/m1/s1/f/h18-19H,12H 2; TVGFEBXIZUYVFR-XNALEWAGDG |
CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n 2cnc3c(N)ncnc23; O=P(O)(O)OCC3OC(n2cnc1c (ncnc12)N)C(OC)C3O; CO[C@@H]1[C@H](O)[C@ @H](CO[P](O)(O)=O)O[C@H]1n2cnc3c(N)ncnc2 3; COC1C(C(OC1n2cnc3c2ncnc3N)COP(=O)(O)O )O; CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c 2ncnc3N)COP(=O)(O)O)O |
2'-O-METHYL-ADENOSINE 5'-MONOPHOSPHATE |
| 17979 |  A3A ZINC000013538982 |
0 | C10 H14 N5 O6 P | InChI=1S/C10H14N5O6P/c11- 9-8-10(13-3-12-9)15(4-14- 8)7-1-5(16)6(21-7)2-20-22 (17,18)19/h3-7,16H,1-2H2, (H2,11,12,13)(H2,17,18,19 )/t5-,6+,7-/m0/s1; KHWCHTKSEGGWEX-XVMARJQXSA-N |
Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P]( O)(O)=O)O3; c1nc(c2c(n1)n(cn2)C3CC(C(O3) COP(=O)(O)O)O)N; c1nc(c2c(n1)n(cn2)[C@@H ]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N; Nc1n cnc2n(cnc12)[C@@H]3C[C@H](O)[C@@H](CO[P] (O)(O)=O)O3; O=P(O)(O)OCC3OC(n2cnc1c(ncn c12)N)CC3O |
2'DEOXY-ALPHA-ANOMERIC-ADENOSINE-5'-PHOSPHATE |
| 17980 |  A3B DB01804 ZINC000002516281 |
3 | C4 H7 N O2 | InChI=1S/C4H7NO2/c1-2-3(5 )4(6)7/h2-3H,1,5H2,(H,6,7 )/t3-/m1/s1; RQVLGLPAZTUBKX-GSVOUGTGSA-N |
C=CC(C(=O)[O-])[NH3+]; [O-]C(=O)C(\C=C)[ NH3+]; [NH3+][C@H](C=C)C([O-])=O; C=C[C@ H](C(=O)[O-])[NH3+]; [NH3+][CH](C=C)C([O -])=O |
D-VINYLGLYCINE; 2-AMMONIOBUT-3-ENOATE; 2-AMINO-3-BUTENOATE |
| 17981 |  A3C ZINC000058661288 |
3 | C19 H37 N O7 P2 | InChI=1S/C19H37NO7P2/c1-1 5-7-8-17-18(2,3)10-6-11-1 9(17,4)16(15)9-12-20(5)13 -14-26-29(24,25)27-28(21, 22)23/h16-17H,1,6-14H2,2- 5H3,(H,24,25)(H2,21,22,23 )/t16-,17-,19+/m0/s1; ZYKKZQANNLZNRN-JENIJYKNSA-N |
CN(CCO[P](O)(=O)O[P](O)(O)=O)CC[C@H]1C(= C)CC[C@H]2C(C)(C)CCC[C@]12C; CN(CCO[P](O )(=O)O[P](O)(O)=O)CC[CH]1C(=C)CC[CH]2C(C )(C)CCC[C]12C; O=P(O)(O)OP(=O)(O)OCCN(C) CCC1C(=C)\CCC2C(CCCC12C)(C)C; CC1(CCCC2( C1CCC(=C)C2CCN(C)CCOP(=O)(O)OP(=O)(O)O)C )C; C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CC[ N@@](C)CCO[P@](=O)(O)OP(=O)(O)O)(C)C |
2-(methyl{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]ethyl}amino)ethyl trihydrogen diphosphate; 13-aza-13,14-dihydrocopalyl diphosphate |
| 17982 |  A3D DB03363 |
15 | C22 H28 N6 O14 P2 | InChI=1S/C22H28N6O14P2/c1 -10(29)11-3-2-4-27(5-11)2 1-17(32)15(30)12(40-21)6- 38-43(34,35)42-44(36,37)3 9-7-13-16(31)18(33)22(41- 13)28-9-26-14-19(23)24-8- 25-20(14)28/h2-5,8-9,12-1 3,15-18,21-22,30-33H,6-7H 2,1H3,(H3-,23,24,25,34,35 ,36,37)/t12-,13-,15-,16-, 17-,18-,21-,22-/m1/s1; KPVQNXLUPNWQHM-RBEMOOQDSA-N |
CC(=O)c1ccc[n+](c1)C2C(C(C(O2)COP(=O)([O -])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N) O)O)O)O; CC(=O)c1ccc[n+](c1)[C@@H]2O[C@H ](CO[P]([O-])(=O)O[P](O)(=O)OC[C@H]3O[C@ H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@ @H](O)[C@H]2O; CC(=O)c1ccc[n+](c1)[C@H]2 [C@@H]([C@@H]([C@H](O2)COP(=O)([O-])O[P@ ](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n 4cnc5c4ncnc5N)O)O)O)O; CC(=O)c1ccc[n+](c 1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)O C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc 45)[CH](O)[CH]2O |
3-ACETYLPYRIDINE ADENINE DINUCLEOTIDE |
| 17983 |  A3E CHEMBL3971067 |
1 | C21 H26 N6 O | InChI=1S/C21H26N6O/c1-15( 2)27-14-20(24-25-27)19-11 -18(12-23-21(19)22)17-5-3 -16(4-6-17)13-26-7-9-28-1 0-8-26/h3-6,11-12,14-15H, 7-10,13H2,1-2H3,(H2,22,23 ); CFVWLNQPGCBNKV-UHFFFAOYSA-N |
CC(C)n1cc(nn1)c2cc(cnc2N)c3ccc(cc3)CN4CC OCC4; CC(C)n1cc(nn1)c2cc(cnc2N)c3ccc(CN4 CCOCC4)cc3 |
5-[4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yl-1,2,3-triazol-4-yl)pyridin-2-amine |
| 17984 |  A3F CHEMBL1230714 ZINC000058638788 |
3 | C20 H20 N2 O4 | InChI=1S/C20H20N2O4/c1-24 -17-9-13(10-18(25-2)19(17 )26-3)16-8-14(11-22-20(16 )21)12-5-4-6-15(23)7-12/h 4-11,23H,1-3H3,(H2,21,22); CJLMANFTWLNAKC-UHFFFAOYSA-N |
COc1cc(cc(c1OC)OC)c2cc(cnc2N)c3cccc(c3)O ; COc1cc(cc(OC)c1OC)c2cc(cnc2N)c3cccc(O) c3; Oc3cccc(c2cnc(N)c(c1cc(OC)c(OC)c(OC) c1)c2)c3 |
3-[6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenol |
| 17985 |  A3G ZINC000058631680 |
12 | C12 H17 N7 O4 | InChI=1S/C12H17N7O4/c13-1 -6(21)18-7-5(2-20)23-12(9 (7)22)19-4-17-8-10(14)15- 3-16-11(8)19/h3-5,7,9,12, 20,22H,1-2,13H2,(H,18,21) (H2,14,15,16)/t5-,7-,9-,1 2-/m1/s1; XJJYXFHVLHMVGL-MUIQIWNUSA-N |
NCC(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO )n2cnc3c(N)ncnc23; O=C(NC3C(OC(n2cnc1c(n cnc12)N)C3O)CO)CN; NCC(=O)N[CH]1[CH](O)[ CH](O[CH]1CO)n2cnc3c(N)ncnc23; c1nc(c2c( n1)n(cn2)C3C(C(C(O3)CO)NC(=O)CN)O)N; c1n c(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H] (O3)CO)NC(=O)CN)O)N |
3'-deoxy-3'-(glycylamino)adenosine |
| 17986 |  A3H CHEMBL3969077 |
1 | C19 H16 N6 | InChI=1S/C19H16N6/c1-12-4 -3-5-13(8-12)15-9-17(22-1 6-6-7-25(2)24-16)23-19-18 (15)14(10-20)11-21-19/h3- 9,11H,1-2H3,(H2,21,22,23, 24); IQBHNQCIUDQGPV-UHFFFAOYSA-N |
Cn1ccc(Nc2cc(c3cccc(C)c3)c4c([nH]cc4C#N) n2)n1; Cc1cccc(c1)c2cc(nc3c2c(c[nH]3)C#N )Nc4ccn(n4)C |
4-(3-methylphenyl)-6-[(1-methylpyrazol-3-yl)amino]-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile |
| 17987 |  A3I |
4 | C30 H43 N O5 | InChI=1S/C30H43NO5/c1-6-1 8-15-28(4)13-16(2)17(3)14 -30(28)26(35)24(27(36)31- 30)25(34)29(5)19(12-23(18 )33)10-11-20-21(29)8-7-9- 22(20)32/h10-11,13,17-23, 32-33,35H,6-9,12,14-15H2, 1-5H3,(H,31,36)/t17-,18+, 19-,20-,21+,22-,23+,28+,2 9+,30+/m0/s1; FVMMLTQICWHKRS-MPWKYZDUSA-N |
CC[C@@H]1C[C@]2(C=C([C@H](C[C@@]23C(=C(C (=O)[C@]4([C@@H]5CCC[C@@H]([C@H]5C=C[C@H ]4C[C@H]1O)O)C)C(=O)N3)O)C)C)C; CCC1CC2( C=C(C(CC23C(=C(C(=O)C4(C5CCCC(C5C=CC4CC1 O)O)C)C(=O)N3)O)C)C)C; CC[CH]1C[C]2(C)C= C(C)[CH](C)C[C]23NC(=O)C(=C3O)C(=O)[C]4( C)[CH](C[CH]1O)C=C[CH]5[CH](O)CCC[CH]45; CC[C@@H]1C[C@@]2(C)C=C(C)[C@@H](C)C[C@] 23NC(=O)C(=C3O)C(=O)[C@]4(C)[C@H](C[C@H] 1O)C=C[C@@H]5[C@@H](O)CCC[C@@H]45 |
(4S,4aS,6aR,8R,9R,10aS,13S,14aS,18aR,18bR,E)-9-ethyl-4,8,19-trihydroxy-10a,12,13,18a-tetramethyl-2,3,4,4a,6a,7,8,9,10,10a,13,14,18a,18b-tetradecahydro-14a,17-(metheno)benzo[b]naphtho[2,1-h][1]azacyclododecine-16,18(1H,15H)-dione |
| 17988 |  A3J |
2 | C16 H17 F3 N4 O | InChI=1S/C16H17F3N4O/c1-3 -9-6-11-12(21-9)13(23-5-4 -15(2,24)8-23)10(7-20)14( 22-11)16(17,18)19/h6,21,2 4H,3-5,8H2,1-2H3/t15-/m0/ s1; PSWIJUOHBAWLCU-HNNXBMFYSA-N |
CCc1cc2c([nH]1)c(c(c(n2)C(F)(F)F)C#N)N3C C[C@](C3)(C)O; CCc1[nH]c2c(c1)nc(c(C#N)c 2N3CC[C@](C)(O)C3)C(F)(F)F; N#Cc1c(c2nc( cc2nc1C(F)(F)F)CC)N3CCC(C)(C3)O; CCc1cc2 c([nH]1)c(c(c(n2)C(F)(F)F)C#N)N3CCC(C3)( C)O; CCc1[nH]c2c(c1)nc(c(C#N)c2N3CC[C](C )(O)C3)C(F)(F)F |
2-ethyl-7-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile |
| 17989 |  A3K CHEMBL3961632 |
1 | C15 H12 N4 | InChI=1S/C15H12N4/c1-9-3- 2-4-10(5-9)12-6-13(17)19- 15-14(12)11(7-16)8-18-15/ h2-6,8H,1H3,(H3,17,18,19); KWTGXMXCSXFSJX-UHFFFAOYSA-N |
Cc1cccc(c1)c2cc(nc3c2c(c[nH]3)C#N)N; Cc1 cccc(c1)c2cc(N)nc3[nH]cc(C#N)c23 |
6-azanyl-4-(3-methylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile |
| 17990 |  A3M CHEMBL383705 DB01884 ZINC000000007335 |
2 | C9 H18 N2 O | InChI=1S/C9H18N2O/c1-7(2) 8(10)9(12)11-5-3-4-6-11/h 7-8H,3-6,10H2,1-2H3/t8-/m 0/s1; IHBAVXVTGLANPI-QMMMGPOBSA-N |
CC(C)C(C(=O)N1CCCC1)N; O=C(N1CCCC1)C(N)C (C)C; CC(C)[C@@H](C(=O)N1CCCC1)N; CC(C)[ CH](N)C(=O)N1CCCC1; CC(C)[C@H](N)C(=O)N1 CCCC1 |
2-AMINO-3-METHYL-1-PYRROLIDIN-1-YL-BUTAN-1-ONE |
| 17991 |  A3N CHEMBL2171184 ZINC000095553067 |
3 | C13 H16 N6 O3 | InChI=1S/C13H16N6O3/c1-2- 3-15-4-7-9(20)10(21)13(22 -7)19-6-18-8-11(14)16-5-1 7-12(8)19/h1,5-7,9-10,13, 15,20-21H,3-4H2,(H2,14,16 ,17)/t7-,9-,10-,13-/m1/s1; WYZJLWUBEMXBJJ-QYVSTXNMSA-N |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CNCC#C)[C@ @H](O)[C@H]3O; n2c1c(ncnc1n(c2)C3OC(C(O) C3O)CNCC#C)N; C#CCNCC1C(C(C(O1)n2cnc3c2n cnc3N)O)O; Nc1ncnc2n(cnc12)[CH]3O[CH](CN CC#C)[CH](O)[CH]3O; C#CCNC[C@@H]1[C@H]([ C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
5'-deoxy-5'-(prop-2-yn-1-ylamino)adenosine |
| 17992 |  A3O |
3 | C34 H34 N6 O5 | InChI=1S/C34H34N6O5/c1-21 -16-25(9-10-27(21)39-33-3 6-15-12-28(40-33)24-8-5-1 4-35-20-24)38-30(42)23-7- 4-6-22(17-23)19-37-31(43) 26-18-34(2,32(44)45-3)13- 11-29(26)41/h4-10,12,14-1 7,20,26H,11,13,18-19H2,1- 3H3,(H,37,43)(H,38,42)(H, 36,39,40)/t26-,34-/m1/s1; GREBBMSDFQCEIO-OOXUFLSTSA-N |
COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)NCc2cc cc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c( C)c3; Cc1cc(ccc1Nc2nccc(n2)c3cccnc3)NC(= O)c4cccc(c4)CNC(=O)[C@@H]5C[C@](CCC5=O)( C)C(=O)OC; COC(=O)[C@]1(C)CCC(=O)[C@@H]( C1)C(=O)NCc2cccc(c2)C(=O)Nc3ccc(Nc4nccc( n4)c5cccnc5)c(C)c3; Cc1cc(ccc1Nc2nccc(n2 )c3cccnc3)NC(=O)c4cccc(c4)CNC(=O)C5CC(CC C5=O)(C)C(=O)OC |
methyl (1R,3R)-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methylcarbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate |
| 17993 |  A3P CHEMBL574817 DB01812 ZINC000004228234 |
234 | C10 H15 N5 O10 P2 | InChI=1S/C10H15N5O10P2/c1 1-8-5-9(13-2-12-8)15(3-14 -5)10-6(16)7(25-27(20,21) 22)4(24-10)1-23-26(17,18) 19/h2-4,6-7,10,16H,1H2,(H 2,11,12,13)(H2,17,18,19)( H2,20,21,22)/t4-,6-,7-,10 -/m1/s1; WHTCPDAXWFLDIH-KQYNXXCUSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O )[CH](O[P](O)(O)=O)[CH]3O; c1nc(c2c(n1)n (cn2)C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O )N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H ]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N; N c1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O) =O)[C@@H](O[P](O)(O)=O)[C@H]3O; O=P(O)(O )OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O) O |
ADENOSINE-3'-5'-DIPHOSPHATE |
| 17994 |  A3Q CHEMBL4068861 |
1 | C14 H9 N3 O | InChI=1S/C14H9N3O/c15-7-1 0-8-17-14-13(10)12(4-5-16 -14)9-2-1-3-11(18)6-9/h1- 6,8,18H,(H,16,17); NSJGIUMXLVXGPU-UHFFFAOYSA-N |
c1cc(cc(c1)O)c2ccnc3c2c(c[nH]3)C#N; Oc1c ccc(c1)c2ccnc3[nH]cc(C#N)c23 |
4-(3-hydroxyphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile |
| 17995 |  A3R ZINC000049785398 |
8 | C15 H24 N6 O11 P2 | InChI=1S/C15H24N6O11P2/c1 6-13-10-14(19-5-18-13)21( 6-20-10)15-12(24)11(23)9( 31-15)4-30-34(27,28)32-33 (25,26)29-3-7-1-8(22)2-17 -7/h5-9,11-12,15,17,22-24 H,1-4H2,(H,25,26)(H,27,28 )(H2,16,18,19)/t7-,8+,9+, 11+,12+,15+/m0/s1; PHEYQOBMMIEFLO-IBCGMDAMSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4C[C@H ](CN4)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH ](CO[P](O)(=O)O[P](O)(=O)OC[CH]4C[CH](O) CN4)[CH](O)[CH]3O; c1nc(c2c(n1)n(cn2)C3C (C(C(O3)COP(=O)(O)OP(=O)(O)OCC4CC(CN4)O) O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[ P](O)(=O)O[P](O)(=O)OC[C@@H]4C[C@@H](O)C N4)[C@@H](O)[C@H]3O |
Adenosine Diphosphate (Hydroxymethyl)pyrrolidine monoalcohol |
| 17996 |  A3S DB04024 ZINC000016051527 |
21 | C13 H19 N7 O5 | InChI=1S/C13H19N7O5/c14-5 (1-21)12(24)19-7-6(2-22)2 5-13(9(7)23)20-4-18-8-10( 15)16-3-17-11(8)20/h3-7,9 ,13,21-23H,1-2,14H2,(H,19 ,24)(H2,15,16,17)/t5-,6+, 7+,9+,13+/m0/s1; ITDKSTILAWHDJI-AYEBZEFBSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)NC(=O)C( CO)N)O)N; O=C(NC3C(OC(n2cnc1c(ncnc12)N)C 3O)CO)C(N)CO; c1nc(c2c(n1)n(cn2)[C@H]3[C @@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CO)N )O)N; N[C@@H](CO)C(=O)N[C@H]1[C@@H](O)[C @@H](O[C@@H]1CO)n2cnc3c(N)ncnc23; N[CH]( CO)C(=O)N[CH]1[CH](O)[CH](O[CH]1CO)n2cnc 3c(N)ncnc23 |
SERINE-3'-AMINOADENOSINE; N'-L-SERYL-3'-AMINO-(3'-DEOXY)-ADENOSINE |
| 17997 |  A3T ZINC000058631685 |
14 | C14 H21 N7 O5 | InChI=1S/C14H21N7O5/c1-5( 23)7(15)13(25)20-8-6(2-22 )26-14(10(8)24)21-4-19-9- 11(16)17-3-18-12(9)21/h3- 8,10,14,22-24H,2,15H2,1H3 ,(H,20,25)(H2,16,17,18)/t 5-,6-,7+,8-,10-,14-/m1/s1; JYCQZCJEBNTMCV-JHJLZTHQSA-N |
CC(C(C(=O)NC1C(OC(C1O)n2cnc3c2ncnc3N)CO) N)O; C[C@H]([C@@H](C(=O)N[C@@H]1[C@H](O[ C@H]([C@@H]1O)n2cnc3c2ncnc3N)CO)N)O; C[C H](O)[CH](N)C(=O)N[CH]1[CH](O)[CH](O[CH] 1CO)n2cnc3c(N)ncnc23; C[C@@H](O)[C@H](N) C(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)n 2cnc3c(N)ncnc23; O=C(NC3C(OC(n2cnc1c(ncn c12)N)C3O)CO)C(N)C(O)C |
3'-deoxy-3'-(L-threonylamino)adenosine |
| 17998 |  A3U ZINC000002385589 |
0 | C11 H14 N2 O3 | InChI=1S/C11H14N2O3/c1-7( 14)13-9-4-2-8(3-5-9)6-10( 12)11(15)16/h2-5,10H,6,12 H2,1H3,(H,13,14)(H,15,16) /t10-/m0/s1; YAYQQGFBTYYMMH-JTQLQIEISA-N |
CC(=O)Nc1ccc(C[C@H](N)C(O)=O)cc1; CC(=O) Nc1ccc(C[CH](N)C(O)=O)cc1; CC(=O)Nc1ccc( cc1)CC(C(=O)O)N; CC(=O)Nc1ccc(cc1)C[C@@H ](C(=O)O)N; O=C(C)Nc1ccc(cc1)CC(N)C(=O)O |
4-acetamido-L-phenylalanine |
| 17999 |  A3V CHEMBL2107821 DB12608 ZINC000059126886 |
5 | C16 H25 N O2 | InChI=1S/C16H25NO2/c17-10 -9-16(18)14-7-4-8-15(11-1 4)19-12-13-5-2-1-3-6-13/h 4,7-8,11,13,16,18H,1-3,5- 6,9-10,12,17H2/t16-/m1/s1; WJIGGYYSZBWCGC-MRXNPFEDSA-N |
c1cc(cc(c1)OCC2CCCCC2)[C@@H](CCN)O; NCC[ CH](O)c1cccc(OCC2CCCCC2)c1; NCC[C@@H](O) c1cccc(OCC2CCCCC2)c1; O(c1cc(ccc1)C(O)CC N)CC2CCCCC2; c1cc(cc(c1)OCC2CCCCC2)C(CCN )O |
(1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol |
| 18000 |  A3W CHEMBL4084907 DB14846 ZINC000068203488 |
1 | C17 H20 F3 N7 O2 | InChI=1S/C17H20F3N7O2/c18 -17(19,20)12-9-13(21)22-1 0-11(12)14-23-15(26-1-5-2 8-6-2-26)25-16(24-14)27-3 -7-29-8-4-27/h9-10H,1-8H2 ,(H2,21,22); ADGGYDAFIHSYFI-UHFFFAOYSA-N |
Nc1cc(c(cn1)c2nc(nc(n2)N3CCOCC3)N4CCOCC4 )C(F)(F)F; c1c(c(cnc1N)c2nc(nc(n2)N3CCOC C3)N4CCOCC4)C(F)(F)F |
5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine; PQR309 |