Search Ligand
Browse Ligand
# | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
---|---|---|---|---|---|---|
601 | 0IW ZINC000013844995 |
12 | C32 H40 N4 O4 S | InChI=1S/C32H40N4O4S/c1-3 5-20-22-36(23-21-35)32(38 )34-30(25-27-13-7-3-8-14- 27)31(37)33-28(18-17-26-1 1-5-2-6-12-26)19-24-41(39 ,40)29-15-9-4-10-16-29/h2 -16,28,30H,17-25H2,1H3,(H ,33,37)(H,34,38)/t28-,30- /m0/s1; VZSXPUDQSLKVIR-JDXGNMNLSA-N |
CN1CCN(CC1)C(=O)NC(Cc2ccccc2)C(=O)NC(CCc 3ccccc3)CCS(=O)(=O)c4ccccc4; CN1CCN(CC1) C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc3 ccccc3)CC[S](=O)(=O)c4ccccc4; O=C(N1CCN( C)CC1)NC(C(=O)NC(CCc2ccccc2)CCS(=O)(=O)c 3ccccc3)Cc4ccccc4; CN1CCN(CC1)C(=O)N[CH] (Cc2ccccc2)C(=O)N[CH](CCc3ccccc3)CC[S](= O)(=O)c4ccccc4 |
Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-phenylalaninamide; APC-3316, bound form; 4-Methylpiperazine-1-carboxylic acid [1-[(3-benzenesulfonyl-1-phenethylallyl)carbamoyl]-2-phenylethyl]amide, bound form |
602 | 0IZ | 6 | C13 H27 B N3 O6 | InChI=1S/C13H27BN3O6/c1-7 (2)10(15)12(18)17-9-6-16- 11(13(19)20)8(9)4-3-5-14( 21,22)23/h7-11,16,21-23H, 3-6,15H2,1-2H3,(H,17,18)( H,19,20)/q-1/t8-,9+,10+,1 1+/m1/s1; BIHQJUDSCKNIPN-RCWTZXSCSA-N |
[B-](CCCC1C(CNC1C(=O)O)NC(=O)C(C(C)C)N)( O)(O)O; CC(C)[C@H](N)C(=O)N[C@H]1CN[C@@H ]([C@@H]1CCC[B-](O)(O)O)C(O)=O; O=C(NC1C NC(C1CCC[B-](O)(O)O)C(=O)O)C(N)C(C)C; [B -](CCC[C@@H]1[C@H](CN[C@@H]1C(=O)O)NC(=O )[C@H](C(C)C)N)(O)(O)O; CC(C)[CH](N)C(=O )N[CH]1CN[CH]([CH]1CCC[B-](O)(O)O)C(O)=O |
3-[(2~{S},3~{R},4~{R})-4-[[(2~{S})-2-azanyl-3-methyl-butanoyl]amino]-2-carboxy-pyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boron |
603 | 0J0 ZINC000100597360 |
10 | C22 H28 N5 O2 | InChI=1S/C22H28N5O2/c1-25 -20-7-5-4-6-19(20)21(12-2 2(25)28)29-14-15-13-26(24 -23-15)16-10-17-8-9-18(11 -16)27(17,2)3/h4-7,12-13, 16-18H,8-11,14H2,1-3H3/q+ 1/t16-,17-,18+; YGBMUEMPFNRGJC-NNZMDNLPSA-N |
CN1C(=O)C=C(OCc2cn(nn2)C3C[C@H]4CC[C@@H] (C3)[N+]4(C)C)c5ccccc15; O=C5N(c1ccccc1C (OCc2nnn(c2)C4CC3CCC([N+]3(C)C)C4)=C5)C; CN1c2ccccc2C(=CC1=O)OCc3cn(nn3)C4C[C@H] 5CC[C@@H](C4)[N+]5(C)C; CN1C(=O)C=C(OCc2 cn(nn2)C3C[CH]4CC[CH](C3)[N+]4(C)C)c5ccc cc15; CN1c2ccccc2C(=CC1=O)OCc3cn(nn3)C4C C5CCC(C4)[N+]5(C)C |
(3-exo)-8,8-dimethyl-3-(4-{[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]methyl}-1H-1,2,3-triazol-1-yl)-8-azoniabicyclo[3.2.1]octane |
604 | 0J1 | 4 | C27 H52 O16 P2 | InChI=1S/C27H52O16P2/c1-3 -5-7-9-11-13-15-20(28)39- 17-19(41-21(29)16-14-12-1 0-8-6-4-2)18-40-45(37,38) 43-27-24(32)22(30)23(31)2 6(25(27)33)42-44(34,35)36 /h19,22-27,30-33H,3-18H2, 1-2H3,(H,37,38)(H2,34,35, 36)/t19-,22+,23+,24-,25-, 26-,27+/m1/s1; IELCLCXLJSIZNX-ZAIPYKEWSA-N |
CCCCCCCCC(OCC(OC(=O)CCCCCCCC)COP(=O)(O)O C1C(C(C(C(C1O)O)O)OP(O)(O)=O)O)=O; CCCCC CCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP( =O)(O)O)O)O)O)OC(=O)CCCCCCCC; CCCCCCCCC( =O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH]( O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O) CCCCCCCC; CCCCCCCCC(=O)OC[C@H](CO[P](O)( =O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H ](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCCC; C CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@ @H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O) O)O)O)O)OC(=O)CCCCCCCC |
(2R)-3-{[(R)-hydroxy{[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dinonanoate |
605 | 0J2 ZINC000095920571 |
2 | C10 H11 N5 O4 | InChI=1S/C10H11N5O4/c1-3( 2-4(16)17)6-7(18)5-8(15-1 4-6)12-10(11)13-9(5)19/h3 H,2H2,1H3,(H,16,17)(H4,11 ,12,13,15,18,19)/t3-/m1/s 1; KXEAQLNQKVKEGT-GSVOUGTGSA-N |
C[C@H](CC(=O)O)C1=NNC2=C(C1=O)C(=O)NC(=N 2)N; C[C@H](CC(O)=O)C1=NNC2=C(C(=O)NC(=N 2)N)C1=O; O=C(O)CC(C1=NNC=2N=C(NC(=O)C=2 C1=O)N)C; CC(CC(=O)O)C1=NNC2=C(C1=O)C(=O )NC(=N2)N; C[CH](CC(O)=O)C1=NNC2=C(C(=O) NC(=N2)N)C1=O |
(3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoic acid |
606 | 0J3 CHEMBL1766528 ZINC000071329080 |
1 | C22 H22 F3 N5 O2 | InChI=1S/C22H22F3N5O2/c1- 28-5-7-29(8-6-28)18-12-19 -20(10-16(22(23,24)25)11- 21(19)27-14-18)26-13-15-3 -2-4-17(9-15)30(31)32/h2- 4,9-12,14,26H,5-8,13H2,1H 3; JIYPGFPFAVEPFX-UHFFFAOYSA-N |
CN1CCN(CC1)c2cc3c(cc(cc3NCc4cccc(c4)[N+] (=O)[O-])C(F)(F)F)nc2; CN1CCN(CC1)c2cnc3 cc(cc(NCc4cccc(c4)[N+]([O-])=O)c3c2)C(F) (F)F; [O-][N+](=O)c1cccc(c1)CNc3c2cc(cnc 2cc(c3)C(F)(F)F)N4CCN(C)CC4 |
3-(4-methylpiperazin-1-yl)-N-(3-nitrobenzyl)-7-(trifluoromethyl)quinolin-5-amine |
607 | 0J4 ZINC000095920535 |
2 | C9 H9 N5 O4 | InChI=1S/C9H9N5O4/c1-2(8( 17)18)4-5(15)3-6(14-13-4) 11-9(10)12-7(3)16/h2H,1H3 ,(H,17,18)(H4,10,11,12,14 ,15,16)/t2-/m1/s1; GMTZUGVMBRNPHI-UWTATZPHSA-N |
C[C@H](C1=NNC2=C(C1=O)C(=O)NC(=N2)N)C(=O )O; O=C(O)C(C1=NNC=2N=C(NC(=O)C=2C1=O)N) C; C[CH](C(O)=O)C1=NNC2=C(C(=O)NC(=N2)N) C1=O; C[C@@H](C(O)=O)C1=NNC2=C(C(=O)NC(= N2)N)C1=O; CC(C1=NNC2=C(C1=O)C(=O)NC(=N2 )N)C(=O)O |
(2R)-2-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid |
608 | 0J5 ZINC000095921347 |
2 | C8 H7 N5 O4 | InChI=1S/C8H7N5O4/c9-8-10 -6-4(7(17)11-8)5(16)2(12- 13-6)1-3(14)15/h1H2,(H,14 ,15)(H4,9,10,11,13,16,17); JZIQGOZPIKSBKV-UHFFFAOYSA-N |
O=C(O)CC1=NNC=2N=C(NC(=O)C=2C1=O)N; C(C1 =NNC2=C(C1=O)C(=O)NC(=N2)N)C(=O)O; NC1=N C2=C(C(=O)N1)C(=O)C(=NN2)CC(O)=O |
(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)acetic acid |
609 | 0J6 CHEMBL2031558 ZINC000084670697 |
3 | C15 H11 N7 O | InChI=1S/C15H11N7O/c23-15 (10-4-5-13-11(6-10)8-16-1 8-13)17-12-3-1-2-9(7-12)1 4-19-21-22-20-14/h1-8H,(H ,16,18)(H,17,23)(H,19,20, 21,22); UWMWXBXKWPTZOO-UHFFFAOYSA-N |
c1cc(cc(c1)NC(=O)c2ccc3c(c2)c[nH]n3)c4[n H]nnn4; O=C(c2ccc1nncc1c2)Nc3cccc(c3)c4n nnn4; O=C(Nc1cccc(c1)c2[nH]nnn2)c3ccc4n[ nH]cc4c3 |
N-[3-(1H-tetrazol-5-yl)phenyl]-2H-indazole-5-carboxamide |
610 | 0J7 ZINC000095920701 |
5 | C18 H13 N7 O | InChI=1S/C18H13N7O/c26-18 (14-6-1-4-12(10-14)16-19- 8-3-9-20-16)21-15-7-2-5-1 3(11-15)17-22-24-25-23-17 /h1-11H,(H,21,26)(H,22,23 ,24,25); WMPLYYWUNLVUAC-UHFFFAOYSA-N |
c1cc(cc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3)c4 ncccn4; O=C(Nc1cccc(c1)c2[nH]nnn2)c3cccc (c3)c4ncccn4; O=C(c2cccc(c1ncccn1)c2)Nc3 cccc(c3)c4nnnn4 |
3-(pyrimidin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide |
611 | 0J8 CHEMBL2148143 ZINC000095562026 |
1 | C23 H21 F3 N8 O2 | InChI=1S/C23H21F3N8O2/c24 -23(25,26)22-31-20(28-10- 14-2-1-3-18(8-14)34(35)36 )19-9-15(11-29-21(19)32-2 2)16-12-30-33(13-16)17-4- 6-27-7-5-17/h1-3,8-9,11-1 3,17,27H,4-7,10H2,(H,28,2 9,31,32); OIYLUARXJZNDPY-UHFFFAOYSA-N |
[O-][N+](=O)c1cccc(c1)CNc4nc(nc5ncc(c2cn (nc2)C3CCNCC3)cc45)C(F)(F)F; c1cc(cc(c1) [N+](=O)[O-])CNc2c3cc(cnc3nc(n2)C(F)(F)F )c4cnn(c4)C5CCNCC5; [O-][N+](=O)c1cccc(C Nc2nc(nc3ncc(cc23)c4cnn(c4)C5CCNCC5)C(F) (F)F)c1 |
N-(3-nitrobenzyl)-6-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine |
612 | 0J9 CHEMBL264406 ZINC000002576349 |
13 | C19 H19 N5 | InChI=1S/C19H19N5/c1-19(2 ,3)24-18-15(17(20)21-11-2 2-18)16(23-24)14-10-6-8-1 2-7-4-5-9-13(12)14/h4-11H ,1-3H3,(H2,20,21,22); XSHQBIXMLULFEV-UHFFFAOYSA-N |
CC(C)(C)n1c2c(c(n1)c3cccc4c3cccc4)c(ncn2 )N; CC(C)(C)n1nc(c2cccc3ccccc23)c4c(N)nc nc14; n1c(c2c(nc1)n(nc2c4c3ccccc3ccc4)C( C)(C)C)N |
1-tert-butyl-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
613 | 0JA CHEMBL2063743 ZINC000059083294 |
3 | C27 H19 Cl F N5 O3 S | InChI=1S/C27H19ClFN5O3S/c 28-22-16(2-1-3-17(22)27(1 3-30)10-11-27)24(36)31-20 -12-15(6-7-18(20)29)37-21 -9-8-19-25(33-21)38-26(32 -19)34-23(35)14-4-5-14/h1 -3,6-9,12,14H,4-5,10-11H2 ,(H,31,36)(H,32,34,35); MDPMAXSABUPRJI-UHFFFAOYSA-N |
Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3n2)cc1NC (=O)c5cccc(c5Cl)C6(CC6)C#N; N#CC6(c1cccc (c1Cl)C(=O)Nc5c(F)ccc(Oc2nc3sc(nc3cc2)NC (=O)C4CC4)c5)CC6; c1cc(c(c(c1)C2(CC2)C#N )Cl)C(=O)Nc3cc(ccc3F)Oc4ccc5c(n4)sc(n5)N C(=O)C6CC6 |
2-chloro-3-(1-cyanocyclopropyl)-N-[5-({2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}oxy)-2-fluorophenyl]benzamide |
614 | 0JB CHEMBL2031556 ZINC000084670976 |
2 | C15 H11 N7 O | InChI=1S/C15H11N7O/c23-15 (11-5-2-6-12-13(11)17-8-1 6-12)18-10-4-1-3-9(7-10)1 4-19-21-22-20-14/h1-8H,(H ,16,17)(H,18,23)(H,19,20, 21,22); OUXPKPPPOPWHCW-UHFFFAOYSA-N |
O=C(c2cccc1ncnc12)Nc3cccc(c3)c4nnnn4; c1 cc(cc(c1)NC(=O)c2cccc3c2[nH]cn3)c4[nH]nn n4; O=C(Nc1cccc(c1)c2[nH]nnn2)c3cccc4nc[ nH]c34 |
N-[3-(1H-tetrazol-5-yl)phenyl]-1H-benzimidazole-7-carboxamide |
615 | 0JC | 13 | C4 H16 I2 N4 Pt2 | InChI=1S/2C2H8N2.2HI.2Pt/ c2*3-1-2-4;;;;/h2*1-4H2;2 *1H;;/q;;;;2*+1; XXLKNYJQAYMQHB-UHFFFAOYSA-N |
[Pt+]|1|2(|NCCN|1)|I[Pt+]|3(|NCCN|3)I|2; [Pt+]12(NCCN1)I[Pt+]3(I2)NCCN3; C1C[NH2 ][Pt+]2([NH2]1)I[Pt+]3(I2)[NH2]CC[NH2]3 |
Di-mu-iodobis(ethylenediamine)diplatinum(II) |
616 | 0JD ZINC000000054811 |
4 | C9 H8 O4 | InChI=1S/C9H8O4/c10-9(11) 8-5-12-6-3-1-2-4-7(6)13-8 /h1-4,8H,5H2,(H,10,11)/t8 -/m0/s1; HMBHAQMOBKLWRX-QMMMGPOBSA-N |
c1ccc2c(c1)OC[C@H](O2)C(=O)O; OC(=O)[C@@ H]1COc2ccccc2O1; OC(=O)[CH]1COc2ccccc2O1 ; c1ccc2c(c1)OCC(O2)C(=O)O; O=C(O)C1Oc2c cccc2OC1 |
(2S)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid |
617 | 0JE CHEMBL2017551 ZINC000084587050 |
1 | C17 H21 F N6 O2 | InChI=1S/C17H21FN6O2/c1-4 -24(5-2)17(25)22-13-9-19- 23-15(13)16-20-11-7-10(18 )14(26-6-3)8-12(11)21-16/ h7-9H,4-6H2,1-3H3,(H,19,2 3)(H,20,21)(H,22,25); UJXIKUVGGQECLJ-UHFFFAOYSA-N |
CCN(CC)C(=O)Nc1cn[nH]c1c2[nH]c3cc(c(cc3n 2)OCC)F; O=C(Nc3c(c2nc1cc(OCC)c(F)cc1n2) nnc3)N(CC)CC; CCOc1cc2nc([nH]c2cc1F)c3[n H]ncc3NC(=O)N(CC)CC |
3-[5-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1,1-diethylurea |
618 | 0JF CHEMBL2023534 ZINC000084586636 |
2 | C27 H33 N5 O4 | InChI=1S/C27H33N5O4/c1-18 -7-9-19(10-8-18)16-29-26( 33)20-6-5-13-32(17-20)24- 11-12-28-27(31-24)30-21-1 4-22(34-2)25(36-4)23(15-2 1)35-3/h7-12,14-15,20H,5- 6,13,16-17H2,1-4H3,(H,29, 33)(H,28,30,31)/t20-/m0/s 1; BAQAWVMHTOQJCI-FQEVSTJZSA-N |
Cc1ccc(cc1)CNC(=O)C2CCCN(C2)c3ccnc(n3)Nc 4cc(c(c(c4)OC)OC)OC; COc1cc(Nc2nccc(n2)N 3CCC[C@@H](C3)C(=O)NCc4ccc(C)cc4)cc(OC)c 1OC; Cc1ccc(cc1)CNC(=O)[C@H]2CCCN(C2)c3c cnc(n3)Nc4cc(c(c(c4)OC)OC)OC; O=C(NCc1cc c(cc1)C)C4CCCN(c2nc(ncc2)Nc3cc(OC)c(OC)c (OC)c3)C4; COc1cc(Nc2nccc(n2)N3CCC[CH](C 3)C(=O)NCc4ccc(C)cc4)cc(OC)c1OC |
(3S)-N-(4-methylbenzyl)-1-{2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}piperidine-3-carboxamide |
619 | 0JG ZINC000095921125 |
1 | C21 H21 N5 O3 | InChI=1S/C21H21N5O3/c1-13 -4-6-14(7-5-13)17-16(10-1 5(11-22)21(28)29-2)26(8-3 -9-27)20-18(17)19(23)24-1 2-25-20/h3-8,12,15,27H,9- 10H2,1-2H3,(H2,23,24,25)/ b8-3+/t15-/m0/s1; ZJERBAYUHUAUBE-GZTQLTBSSA-N |
Cc1ccc(cc1)c2c(n(c3c2c(ncn3)N)C=CCO)CC(C #N)C(=O)OC; Cc1ccc(cc1)c2c(n(c3c2c(ncn3) N)/C=C/CO)C[C@@H](C#N)C(=O)OC; COC(=O)[C @@H](Cc1n(/C=C/CO)c2ncnc(N)c2c1c3ccc(C)c c3)C#N; O=C(OC)C(C#N)Cc2c(c1c(ncnc1n2/C= C/CO)N)c3ccc(cc3)C; COC(=O)[CH](Cc1n(C=C CO)c2ncnc(N)c2c1c3ccc(C)cc3)C#N |
methyl (2S)-3-{4-amino-7-[(1E)-3-hydroxyprop-1-en-1-yl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-cyanopropanoate; (E)-methyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate |
620 | 0JH ZINC000095921126 |
1 | C24 H29 N5 O3 | InChI=1S/C24H29N5O3/c1-15 -6-8-16(9-7-15)19-18(12-1 7(13-25)23(31)32-24(2,3)4 )29(10-5-11-30)22-20(19)2 1(26)27-14-28-22/h6-9,14, 17,30H,5,10-12H2,1-4H3,(H 2,26,27,28)/t17-/m0/s1; YQNJEMHLWSEPFO-KRWDZBQOSA-N |
O=C(OC(C)(C)C)C(C#N)Cc2c(c1c(ncnc1n2CCCO )N)c3ccc(cc3)C; Cc1ccc(cc1)c2c(n(c3c2c(n cn3)N)CCCO)C[C@@H](C#N)C(=O)OC(C)(C)C; C c1ccc(cc1)c2c(C[C@@H](C#N)C(=O)OC(C)(C)C )n(CCCO)c3ncnc(N)c23; Cc1ccc(cc1)c2c(C[C H](C#N)C(=O)OC(C)(C)C)n(CCCO)c3ncnc(N)c2 3; Cc1ccc(cc1)c2c(n(c3c2c(ncn3)N)CCCO)CC (C#N)C(=O)OC(C)(C)C |
tert-butyl (2S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanopropanoate; (E)-tert-butyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate, bound form |
621 | 0JI CHEMBL1370586 ZINC000000234666 |
1 | C10 H9 N3 O2 | InChI=1S/C10H9N3O2/c1-7-9 (10(14)15)11-12-13(7)8-5- 3-2-4-6-8/h2-6H,1H3,(H,14 ,15); RRHCZOBPABYIJZ-UHFFFAOYSA-N |
Cc1n(nnc1C(O)=O)c2ccccc2; Cc1c(nnn1c2ccc cc2)C(=O)O |
5-methyl-1-phenyl-1,2,3-triazole-4-carboxylic acid |
622 | 0JJ CHEMBL566685 ZINC000045245710 |
1 | C19 H16 N8 O S | InChI=1S/C19H16N8OS/c1-11 -7-16(29-26-11)13-3-4-17- 23-24-18(27(17)25-13)10-2 1-14-5-6-20-15-8-12(28-2) 9-22-19(14)15/h3-9H,10H2, 1-2H3,(H,20,21); QMWKLCXWSJTEFT-UHFFFAOYSA-N |
COc1cnc2c(NCc3nnc4ccc(nn34)c5snc(C)c5)cc nc2c1; Cc1cc(sn1)c2ccc3nnc(n3n2)CNc4ccnc 5c4ncc(c5)OC; n4n1c(nnc1CNc2c3ncc(OC)cc3 ncc2)ccc4c5snc(c5)C |
7-methoxy-N-{[6-(3-methyl-1,2-thiazol-5-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}-1,5-naphthyridin-4-amine |
623 | 0JK CHEMBL2029688 ZINC000084758185 |
1 | C21 H17 N5 O | InChI=1S/C21H17N5O/c27-21 -20-19(10-12-25(21)17-6-2 -1-3-7-17)23-24-26(20)14- 15-8-9-18-16(13-15)5-4-11 -22-18/h1-9,11,13H,10,12, 14H2; ZSFSLLGRLMODAE-UHFFFAOYSA-N |
c1ccc(cc1)N2CCc3c(n(nn3)Cc4ccc5c(c4)cccn 5)C2=O; O=C1N(CCc2nnn(Cc3ccc4ncccc4c3)c1 2)c5ccccc5; O=C4c1c(nnn1Cc3cc2cccnc2cc3) CCN4c5ccccc5 |
5-phenyl-3-(quinolin-6-ylmethyl)-3,5,6,7-tetrahydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one |
624 | 0JL CHEMBL2029678 ZINC000068152009 |
1 | C23 H22 N6 O3 S | InChI=1S/C23H22N6O3S/c1-1 4-10-21(33-26-14)28-7-6-2 0-22(23(28)30)29(27-25-20 )15(2)16-4-5-19-17(11-16) 12-18(13-24-19)32-9-8-31- 3/h4-7,10-13,15H,8-9H2,1- 3H3/t15-/m0/s1; ACDVIHRBYWUYPZ-HNNXBMFYSA-N |
COCCOc1cnc2ccc(cc2c1)[CH](C)n3nnc4C=CN(C (=O)c34)c5snc(C)c5; COCCOc1cnc2ccc(cc2c1 )[C@H](C)n3nnc4C=CN(C(=O)c34)c5snc(C)c5; Cc1cc(sn1)N2C=Cc3c(n(nn3)[C@@H](C)c4ccc 5c(c4)cc(cn5)OCCOC)C2=O; O=C4c1c(nnn1C(c 3cc2cc(OCCOC)cnc2cc3)C)C=CN4c5snc(c5)C; Cc1cc(sn1)N2C=Cc3c(n(nn3)C(C)c4ccc5c(c4) cc(cn5)OCCOC)C2=O |
3-{(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl}-5-(3-methyl-1,2-thiazol-5-yl)-3,5-dihydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one |
625 | 0JM ZINC000095921043 |
2 | C17 H20 N2 O6 S | InChI=1S/C17H20N2O6S/c1-1 7(2)11(16(24)25)19-13(21) 10(14(19)26-17)18-12(20)9 (15(22)23)8-6-4-3-5-7-8/h 3-7,9-11,13-14,21H,1-2H3, (H,18,20)(H,22,23)(H,24,2 5)/t9-,10-,11+,13-,14-/m1 /s1; ASNJKAXIMWOZDG-KHQUWSPVSA-N |
CC1(C(N2C(C(C2S1)NC(=O)C(c3ccccc3)C(=O)O )O)C(=O)O)C; CC1(C)S[C@@H]2[C@H](NC(=O)[ C@H](C(O)=O)c3ccccc3)[C@@H](O)N2[C@H]1C( O)=O; CC1(C)S[CH]2[CH](NC(=O)[CH](C(O)=O )c3ccccc3)[CH](O)N2[CH]1C(O)=O; CC1([C@@ H](N2[C@@H]([C@H]([C@H]2S1)NC(=O)[C@@H]( c3ccccc3)C(=O)O)O)C(=O)O)C; O=C(O)C(c1cc ccc1)C(=O)NC3C(O)N2C(C(=O)O)C(SC23)(C)C |
(2S,5R,6R,7R)-6-{[(2R)-2-carboxy-2-phenylacetyl]amino}-7-hydroxy-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carbo xylic acid; Carbenicillin |
626 | 0JN CHEMBL573578 ZINC000013132888 |
14 | C20 H21 N5 | InChI=1S/C20H21N5/c1-20(2 ,3)25-19-17(18(21)22-12-2 3-19)16(24-25)11-14-9-6-8 -13-7-4-5-10-15(13)14/h4- 10,12H,11H2,1-3H3,(H2,21, 22,23); GDQXJQSQYMMKRA-UHFFFAOYSA-N |
CC(C)(C)n1nc(Cc2cccc3ccccc23)c4c(N)ncnc1 4; CC(C)(C)n1c2c(c(n1)Cc3cccc4c3cccc4)c( ncn2)N; n1c(c2c(nc1)n(nc2Cc4c3ccccc3ccc4 )C(C)(C)C)N |
1-tert-butyl-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
627 | 0JO ZINC000098207815 |
64 | C11 H13 N2 O7 P | InChI=1S/C11H13N2O7P/c1-6 -10(14)9(4-13-7(2)11(15)1 6)8(3-12-6)5-20-21(17,18) 19/h3-4,14H,2,5H2,1H3,(H, 15,16)(H2,17,18,19)/b13-4 +; BHIGINKEEFZJGX-YIXHJXPBSA-N |
O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(=C)C(=O)O) C; Cc1ncc(CO[P](O)(O)=O)c(C=NC(=C)C(O)=O )c1O; Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(=C)C (=O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/C (=C)C(=O)O)O |
2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid |
628 | 0JP CHEMBL2017087 ZINC000084616669 |
1 | C16 H15 N3 O2 S | InChI=1S/C16H15N3O2S/c1-2 0-12-5-10-3-4-19-8-18-15( 14-7-17-9-22-14)16(19)11( 10)6-13(12)21-2/h5-9H,3-4 H2,1-2H3; GFIAXSKRRKHJBD-UHFFFAOYSA-N |
COc1cc2CCn3cnc(c4scnc4)c3c2cc1OC; n1cn4c (c1c2scnc2)c3cc(OC)c(OC)cc3CC4; COc1cc2c (cc1OC)-c3c(ncn3CC2)c4cncs4 |
8,9-dimethoxy-1-(1,3-thiazol-5-yl)-5,6-dihydroimidazo[5,1-a]isoquinoline |
629 | 0JQ CHEMBL1956250 ZINC000059050114 |
2 | C24 H30 N4 O3 | InChI=1S/C24H30N4O3/c1-15 -10-16(13-25-23(15)28-8-6 -17(7-9-28)24(2,3)29)19-1 4-26-27-20-12-22(31-5)21( 30-4)11-18(19)20/h10-14,1 7,29H,6-9H2,1-5H3; PPAWFHDEPAUENY-UHFFFAOYSA-N |
n3cc(c1c2cc(OC)c(OC)cc2nnc1)cc(c3N4CCC(C C4)C(O)(C)C)C; Cc1cc(cnc1N2CCC(CC2)C(C)( C)O)c3cnnc4c3cc(c(c4)OC)OC; COc1cc2nncc( c3cnc(N4CCC(CC4)C(C)(C)O)c(C)c3)c2cc1OC |
2-{1-[5-(6,7-dimethoxycinnolin-4-yl)-3-methylpyridin-2-yl]piperidin-4-yl}propan-2-ol |
630 | 0JR CHEMBL3291285 ZINC000095920988 |
5 | C15 H23 N3 O4 | InChI=1S/C15H23N3O4/c1-15 (2,10-19)13(21)14(22)17-7 -5-12(20)18-9-11-4-3-6-16 -8-11/h3-4,6,8,13,19,21H, 5,7,9-10H2,1-2H3,(H,17,22 )(H,18,20)/t13-/m0/s1; VXNNKPMWKMAMDX-ZDUSSCGKSA-N |
CC(C)(CO)[CH](O)C(=O)NCCC(=O)NCc1cccnc1; CC(C)(CO)[C@H](C(=O)NCCC(=O)NCc1cccnc1) O; O=C(NCCC(=O)NCc1cccnc1)C(O)C(C)(C)CO; CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCc1cccn c1; CC(C)(CO)C(C(=O)NCCC(=O)NCc1cccnc1)O |
(2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}butanamide |
631 | 0JS | 1 | C23 H30 Br N5 O2 | InChI=1S/C23H30BrN5O2/c1- 6-7-10-28(13-16-8-9-16)23 -26-15(3)25-22-20(14(2)27 -29(22)23)21-18(30-4)11-1 7(24)12-19(21)31-5/h11-12 ,16H,6-10,13H2,1-5H3; OJLXBYHGJDKGTD-UHFFFAOYSA-N |
CCCCN(CC1CC1)c2nc(C)nc3n2nc(C)c3c4c(OC)c c(Br)cc4OC; CCCCN(CC1CC1)c2nc(nc3n2nc(c3 c4c(cc(cc4OC)Br)OC)C)C |
8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N}-butyl-~{N}-(cyclopropylmethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine |
632 | 0JT ZINC000026441384 |
0 | C7 H15 N O2 | InChI=1S/C7H15NO2/c1-5(2) 6(8)3-4-7(9)10/h5-6H,3-4, 8H2,1-2H3,(H,9,10)/t6-/m1 /s1; HYYFSIISRIDZPM-ZCFIWIBFSA-N |
CC(C)C(CCC(=O)O)N; CC(C)[C@H](N)CCC(O)=O ; CC(C)[C@@H](CCC(=O)O)N; CC(C)[CH](N)CC C(O)=O; O=C(O)CCC(N)C(C)C |
(4R)-4-amino-5-methylhexanoic acid |
633 | 0JU | 0 | C5 H11 N3 O | InChI=1S/C5H11N3O/c6-3-4( 7)1-2-5(8)9/h3-4,6H,1-2,7 H2,(H2,8,9)/b6-3-/t4-/m0/ s1; IBIWXPIHBJDWKY-XVZWPQLSSA-N |
N[C@@H](CCC(N)=O)C=N; C(CC(=O)N)C(C=N)N; [H]/N=C\[C@H](CCC(=O)N)N; O=C(N)CCC(C=[ N@H])N; N[CH](CCC(N)=O)C=N |
(4S,5Z)-4-amino-5-iminopentanamide |
634 | 0JV CHEMBL1958482 ZINC000073296949 |
2 | C31 H43 N3 O9 S | InChI=1S/C31H43N3O9S/c1-2 0(2)17-34(44(38,39)24-12- 10-22(40-3)11-13-24)18-28 (35)26(14-21-8-6-5-7-9-21 )32-31(37)43-23-15-25-27( 33-30(36)41-4)19-42-29(25 )16-23/h5-13,20,23,25-29, 35H,14-19H2,1-4H3,(H,32,3 7)(H,33,36)/t23-,25-,26+, 27-,28-,29-/m1/s1; XXQYXAWGNBWMGJ-YZGPKJBYSA-N |
COC(=O)N[CH]1CO[CH]2C[CH](C[CH]12)OC(=O) N[CH](Cc3ccccc3)[CH](O)CN(CC(C)C)[S](=O) (=O)c4ccc(OC)cc4; O=S(=O)(c1ccc(OC)cc1)N (CC(C)C)CC(O)C(NC(=O)OC3CC2C(OCC2NC(=O)O C)C3)Cc4ccccc4; CC(C)CN(CC(C(Cc1ccccc1)N C(=O)OC2CC3C(C2)OCC3NC(=O)OC)O)S(=O)(=O) c4ccc(cc4)OC; CC(C)CN(C[C@H]([C@H](Cc1cc ccc1)NC(=O)O[C@@H]2C[C@H]3[C@@H](C2)OC[C @H]3NC(=O)OC)O)S(=O)(=O)c4ccc(cc4)OC; CO C(=O)N[C@@H]1CO[C@@H]2C[C@@H](C[C@H]12)O C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C )[S](=O)(=O)c4ccc(OC)cc4 |
methyl N-[(3S,3aR,5R,6aR)-5-[[(2S,3R)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]carbamate |
635 | 0JW ZINC000095921423 |
0 | C10 H10 N2 O3 | InChI=1S/C10H10N2O3/c11-5 -7(10(12)15)3-6-1-2-8(13) 9(14)4-6/h1-4,10,13-15H,1 2H2/b7-3+/t10-/m1/s1; WKXFZYHWQFFWHN-KFEJWOFMSA-N |
c1cc(c(cc1C=C(C#N)C(N)O)O)O; N[C@H](O)C( =C/c1ccc(O)c(O)c1)/C#N; c1cc(c(cc1/C=C(\ C#N)/[C@H](N)O)O)O; N#C/C(=C\c1cc(O)c(O) cc1)C(O)N; N[CH](O)C(=Cc1ccc(O)c(O)c1)C# N |
(2E)-2-[(R)-amino(hydroxy)methyl]-3-(3,4-dihydroxyphenyl)prop-2-enenitrile |
636 | 0JX CHEMBL145026 ZINC000100927824 |
4 | C4 H10 O8 P2 | InChI=1S/C4H10O8P2/c5-3-1 -2-4-11-14(9,10)12-13(6,7 )8/h1,3,5H,2,4H2,(H,9,10) (H2,6,7,8)/b3-1+; YCGPFMCUJHDYHD-HNQUOIGGSA-N |
C(COP(=O)(O)OP(=O)(O)O)/C=C/O; O=P(O)(O) OP(=O)(OCC\C=C\O)O; C(COP(=O)(O)OP(=O)(O )O)C=CO; OC=CCCO[P](O)(=O)O[P](O)(O)=O; O\C=C\CCO[P](O)(=O)O[P](O)(O)=O |
(3E)-4-hydroxybut-3-en-1-yl trihydrogen diphosphate |
637 | 0JY ZINC000000391810 |
0 | C7 H15 N O2 | InChI=1S/C7H15NO2/c1-7(2, 3)4-5(8)6(9)10/h5H,4,8H2, 1-3H3,(H,9,10)/t5-/m0/s1; LPBSHGLDBQBSPI-YFKPBYRVSA-N |
O=C(O)C(N)CC(C)(C)C; CC(C)(C)C[C@@H](C(= O)O)N; CC(C)(C)CC(C(=O)O)N; CC(C)(C)C[C@ H](N)C(O)=O; CC(C)(C)C[CH](N)C(O)=O |
4-methyl-L-leucine |
638 | 0JZ | 4 | C24 H30 N6 O3 Se3 | InChI=1S/C24H30N6O3Se3/c1 -10(2)16-22-25-14(7-34-22 )20(32)29-18(12(5)6)24-27 -15(9-36-24)21(33)30-17(1 1(3)4)23-26-13(8-35-23)19 (31)28-16/h7-12,16-18H,1- 6H3,(H,28,31)(H,29,32)(H, 30,33)/t16-,17-,18-/m1/s1; FWRNUSMIPQTUHH-KZNAEPCWSA-N |
CC(C)C1c2nc(c[se]2)C(=O)NC(c3nc(c[se]3)C (=O)NC(c4nc(c[se]4)C(=O)N1)C(C)C)C(C)C; O=C3NC(c1[se]cc(n1)C(=O)NC(c4nc(C(=O)NC( c2[se]cc3n2)C(C)C)c[se]4)C(C)C)C(C)C; CC (C)[C@H]1NC(=O)c2c[se]c(n2)[C@H](NC(=O)c 3c[se]c(n3)[C@H](NC(=O)c4c[se]c1n4)C(C)C )C(C)C; CC(C)[C@@H]1c2nc(c[se]2)C(=O)N[C @@H](c3nc(c[se]3)C(=O)N[C@@H](c4nc(c[se] 4)C(=O)N1)C(C)C)C(C)C; CC(C)[CH]1NC(=O)c 2c[se]c(n2)[CH](NC(=O)c3c[se]c(n3)[CH](N C(=O)c4c[se]c1n4)C(C)C)C(C)C |
(4R,11R,18R)-4,11,18-tri(propan-2-yl)-6,13,20-triselena-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione; cyclic-tris-(R)-valineselenazole; QZ59-RRR |
639 | 0K0 CHEMBL2017998 ZINC000084635764 |
1 | C18 H24 N6 O3 S | InChI=1S/C18H24N6O3S/c1-2 8(26,27)24-14-4-2-3-13(9- 14)15-11-21-17(19)16(23-1 5)18(25)22-10-12-5-7-20-8 -6-12/h2-4,9,11-12,20,24H ,5-8,10H2,1H3,(H2,19,21)( H,22,25); UCJDFWBCXROCMH-UHFFFAOYSA-N |
CS(=O)(=O)Nc1cccc(c1)c2cnc(c(n2)C(=O)NCC 3CCNCC3)N; O=S(=O)(Nc1cccc(c1)c3nc(C(=O) NCC2CCNCC2)c(nc3)N)C; C[S](=O)(=O)Nc1ccc c(c1)c2cnc(N)c(n2)C(=O)NCC3CCNCC3 |
3-amino-6-{3-[(methylsulfonyl)amino]phenyl}-N-(piperidin-4-ylmethyl)pyrazine-2-carboxamide |
640 | 0K1 | 1 | C25 H28 N6 O2 | InChI=1S/C25H28N6O2/c1-31 -13-19(11-28-31)15-3-2-4- 16(7-15)20-12-27-23(26)22 (29-20)24(32)30-21-17-5-1 4-6-18(21)10-25(33,8-14)9 -17/h2-4,7,11-14,17-18,21 ,33H,5-6,8-10H2,1H3,(H2,2 6,27)(H,30,32)/t14-,17-,1 8+,21+,25-; KADWYJUBGMHRCN-QWOVOEGBSA-N |
Cn1cc(cn1)c2cccc(c2)c3cnc(c(n3)C(=O)NC4[ C@@H]5CC6C[C@H]4CC(C5)(C6)O)N; Cn1cc(cn1 )c2cccc(c2)c3cnc(N)c(n3)C(=O)NC4[C@@H]5C C6C[C@H]4CC(O)(C6)C5; Cn1cc(cn1)c2cccc(c 2)c3cnc(N)c(n3)C(=O)NC4[CH]5CC6C[CH]4CC( O)(C6)C5; O=C(NC3C2CC1CC3CC(O)(C1)C2)c6n c(c5cc(c4cn(nc4)C)ccc5)cnc6N; Cn1cc(cn1) c2cccc(c2)c3cnc(c(n3)C(=O)NC4C5CC6CC4CC( C6)(C5)O)N |
3-amino-6-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-[(1R,2r,3S,5s,7s)-5-hydroxyadamantan-2-yl]pyrazine-2-carboxamide |
641 | 0K2 ZINC000038159031 |
2 | C4 H10 O8 P2 | InChI=1S/C4H10O8P2/c5-3-1 -2-4-11-14(9,10)12-13(6,7 )8/h3H,1-2,4H2,(H,9,10)(H 2,6,7,8); NNKWBPRTAQVCDC-UHFFFAOYSA-N |
O[P](O)(=O)O[P](O)(=O)OCCCC=O; O=P(O)(O) OP(=O)(OCCCC=O)O; C(CC=O)COP(=O)(O)OP(=O )(O)O |
4-oxobutyl trihydrogen diphosphate |
642 | 0K3 ZINC000098207817 |
2 | C40 H67 O4 P | InChI=1S/C40H67O4P/c1-33( 2)17-10-18-34(3)19-11-20- 35(4)21-12-22-36(5)23-13- 24-37(6)25-14-26-38(7)27- 15-28-39(8)29-16-30-40(9) 31-32-44-45(41,42)43/h17, 19,21,23,25,27,29,31H,10- 16,18,20,22,24,26,28,30,3 2H2,1-9H3,(H2,41,42,43)/b 34-19-,35-21-,36-23-,37-2 5-,38-27-,39-29-,40-31-; KVTNIWHEHVWGJC-DLTKSLTJSA-N |
CC(=CCC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/ C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)O)/C)/C)/ C)/C)/C)/C)/C)C; CC(=CCCC(=CCCC(=CCCC(=C CCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)O)C)C) C)C)C)C)C)C; CC(C)=CCCC(/C)=C\CCC(/C)=C\ CCC(/C)=C\CCC(/C)=C\CCC(/C)=C\CCC(/C)=C\ CCC(/C)=C\CO[P](O)(O)=O; CC(C)=CCCC(C)=C CCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=C CCC(C)=CCO[P](O)(O)=O; O=P(OC\C=C(/CC/C= C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C= C(/C)CC/C=C(/C)CC\C=C(/C)C)C)(O)O |
(2Z,6Z,10Z,14Z,18Z,22Z,26Z)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl dihydrogen phosphate |
643 | 0K5 ZINC000098207818 |
4 | C23 H22 N3 O8 P | InChI=1S/C23H22N3O8P/c1-1 4-22(27)19(16(11-24-14)13 -33-35(30,31)32)12-25-20- 10-15-9-18(34-17-5-3-2-4- 6-17)7-8-21(15)26(29)23(2 0)28/h2-11,25,27,29H,12-1 3H2,1H3,(H2,30,31,32); BVDVCYBTLXSYJB-UHFFFAOYSA-N |
Cc1ncc(CO[P](O)(O)=O)c(CNC2=Cc3cc(Oc4ccc cc4)ccc3N(O)C2=O)c1O; Cc1c(c(c(cn1)COP(= O)(O)O)CNC2=Cc3cc(ccc3N(C2=O)O)Oc4ccccc4 )O; O=P(O)(O)OCc1cnc(c(O)c1CNC4=Cc3c(ccc (Oc2ccccc2)c3)N(O)C4=O)C |
(5-hydroxy-4-{[(1-hydroxy-2-oxo-6-phenoxy-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate |
644 | 0K6 CHEMBL2029903 ZINC000084670590 |
2 | C23 H30 N8 O2 | InChI=1S/C23H30N8O2/c1-28 -7-9-30(10-8-28)22(33)19- 12-16(14-29(19)2)26-23-25 -13-15-11-18(20(24)32)31( 21(15)27-23)17-5-3-4-6-17 /h11-14,17H,3-10H2,1-2H3, (H2,24,32)(H,25,26,27); CXCXNZWXDOVZBA-UHFFFAOYSA-N |
O=C(N1CCN(C)CC1)c5cc(Nc3nc2n(c(C(=O)N)cc 2cn3)C4CCCC4)cn5C; Cn1cc(cc1C(=O)N2CCN(C C2)C)Nc3ncc4cc(n(c4n3)C5CCCC5)C(=O)N; CN 1CCN(CC1)C(=O)c2cc(Nc3ncc4cc(n(C5CCCC5)c 4n3)C(N)=O)cn2C |
7-cyclopentyl-2-({1-methyl-5-[(4-methylpiperazin-1-yl)carbonyl]-1H-pyrrol-3-yl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide |
645 | 0K7 CHEMBL1405779 ZINC000000168281 |
4 | C11 H9 N O2 S | InChI=1S/C11H9NO2S/c1-7-2 -4-8(5-3-7)10-12-9(6-15-1 0)11(13)14/h2-6H,1H3,(H,1 3,14); MTVWIZYQYPRZGZ-UHFFFAOYSA-N |
Cc1ccc(cc1)c2scc(n2)C(O)=O; Cc1ccc(cc1)c 2nc(cs2)C(=O)O; O=C(O)c1nc(sc1)c2ccc(cc2 )C |
2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid; MO07123 |
646 | 0K8 | 0 | C50 H28 N8 O2 Ru | InChI=1S/C26H12N4O2.2C12H 8N2.Ru/c31-25-13-5-1-2-6- 14(13)26(32)19-15(25)9-10 -18-24(19)30-23-17-8-4-12 -28-21(17)20-16(22(23)29- 18)7-3-11-27-20;2*1-3-9-5 -6-10-4-2-8-14-12(10)11(9 )13-7-1;/h1-12H;2*1-8H;/q ;;;+2; LEJPQQFNZLHEQD-UHFFFAOYSA-N |
c1ccc2c(c1)C(=O)c3ccc4c(c3C2=O)nc5c6c7c8 c(c5n4)C=CC=[N]8[Ru+2]91([N]7=CC=C6)([N] 2=CC=Cc3c2c2c(cc3)C=CC=[N]92)[N]2=CC=Cc3 c2c2c(cc3)C=CC=[N]12; [Ru++].O=C1c2ccccc 2C(=O)c3c1ccc4nc5c6cccnc6c7ncccc7c5nc34. c8cnc9c(c8)ccc%10cccnc9%10.c%11cnc%12c(c %11)ccc%13cccnc%12%13 |
Ruthenium bis-(phenanthroline) 12,17-dihydro-naphthodipyridophenazine-12,17-dione; Ruthenium polypridyl complex |
647 | 0K9 CHEMBL2181911 ZINC000043206371 |
3 | C33 H44 N4 O4 S | InChI=1S/C33H44N4O4S/c1-2 1(40-5)29(39)37-26(16-22- 8-6-9-24(14-22)31-34-12-1 3-42-31)28(38)20-35-27-18 -33(10-7-11-33)41-30-25(2 7)15-23(19-36-30)17-32(2, 3)4/h6,8-9,12-15,19,21,26 -28,35,38H,7,10-11,16-18, 20H2,1-5H3,(H,37,39)/t21- ,26+,27+,28-/m1/s1; IUSARDYWEPUTPN-OZBXUNDUSA-N |
O=C(NC(C(O)CNC2c3cc(cnc3OC1(CCC1)C2)CC(C )(C)C)Cc4cccc(c4)c5nccs5)C(OC)C; CO[CH]( C)C(=O)N[CH](Cc1cccc(c1)c2sccn2)[CH](O)C N[CH]3CC4(CCC4)Oc5ncc(CC(C)(C)C)cc35; C[ C@H](C(=O)N[C@@H](Cc1cccc(c1)c2nccs2)[C@ @H](CN[C@H]3CC4(CCC4)Oc5c3cc(cn5)CC(C)(C )C)O)OC; CO[C@H](C)C(=O)N[C@@H](Cc1cccc( c1)c2sccn2)[C@H](O)CN[C@H]3CC4(CCC4)Oc5n cc(CC(C)(C)C)cc35; CC(C(=O)NC(Cc1cccc(c1 )c2nccs2)C(CNC3CC4(CCC4)Oc5c3cc(cn5)CC(C )(C)C)O)OC |
(2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl}-2-methoxypropanamide |
648 | 0KA | 2 | Ag Fe3 S4 | InChI=1S/Ag.3Fe.4S; FVQUTMRPEYETPT-UHFFFAOYSA-N |
S1[Fe]S[Fe]1.S2[Fe]S[Ag]2; [S]12[Fe]3[S] 4[Fe]1[S]5[Fe]2[S]3[Ag]45 |
SILVER/IRON/SULFUR CLUSTER |
649 | 0KB CHEMBL3747183 ZINC000009305945 |
1 | C15 H13 F3 N O5 P | InChI=1S/C15H13F3NO5P/c16 -15(17,18)10-4-3-5-11(8-1 0)19-14(20)9-24-12-6-1-2- 7-13(12)25(21,22)23/h1-8H ,9H2,(H,19,20)(H2,21,22,2 3); DQWLOEBUOMVYPR-UHFFFAOYSA-N |
c1ccc(c(c1)OCC(=O)Nc2cccc(c2)C(F)(F)F)P( =O)(O)O; FC(F)(F)c1cc(ccc1)NC(=O)COc2ccc cc2P(=O)(O)O; O[P](O)(=O)c1ccccc1OCC(=O) Nc2cccc(c2)C(F)(F)F |
[2-(2-oxo-2-{[3-(trifluoromethyl)phenyl]amino}ethoxy)phenyl]phosphonic acid |
650 | 0KC ZINC000009306561 |
1 | C13 H18 N O5 P | InChI=1S/C13H18NO5P/c15-1 3(14-10-5-1-2-6-10)9-19-1 1-7-3-4-8-12(11)20(16,17) 18/h3-4,7-8,10H,1-2,5-6,9 H2,(H,14,15)(H2,16,17,18); OUYPHOGRFCIRMR-UHFFFAOYSA-N |
c1ccc(c(c1)OCC(=O)NC2CCCC2)P(=O)(O)O; O[ P](O)(=O)c1ccccc1OCC(=O)NC2CCCC2; O=C(NC 1CCCC1)COc2ccccc2P(=O)(O)O |
{2-[2-(cyclopentylamino)-2-oxoethoxy]phenyl}phosphonic acid |
651 | 0KD CHEMBL2048674 ZINC000084655552 |
1 | C16 H11 N5 O S | InChI=1S/C16H11N5OS/c22-1 6(19-11-2-1-5-17-8-11)12- 3-6-18-15-13(12)20-14(21- 15)10-4-7-23-9-10/h1-9H,( H,19,22)(H,18,20,21); NMYRPXBRICOTPO-UHFFFAOYSA-N |
O=C(Nc1cccnc1)c2ccnc3[nH]c(nc23)c4cscc4; O=C(Nc1cccnc1)c2c3nc(nc3ncc2)c4ccsc4; c 1cc(cnc1)NC(=O)c2ccnc3c2nc([nH]3)c4ccsc4 |
N-(pyridin-3-yl)-2-(thiophen-3-yl)-3H-imidazo[4,5-b]pyridine-7-carboxamide |
652 | 0KE ZINC000098207819 |
4 | C18 H20 N3 O8 P | InChI=1S/C18H20N3O8P/c1-1 0-17(22)14(12(7-19-10)9-2 9-30(25,26)27)8-20-15-5-1 1-3-4-13(28-2)6-16(11)21( 24)18(15)23/h3-7,20,22,24 H,8-9H2,1-2H3,(H2,25,26,2 7); QSKPSFPICSGYQC-UHFFFAOYSA-N |
O=P(O)(O)OCc1cnc(c(O)c1CNC3=Cc2c(cc(OC)c c2)N(O)C3=O)C; COc1ccc2C=C(NCc3c(O)c(C)n cc3CO[P](O)(O)=O)C(=O)N(O)c2c1; Cc1c(c(c (cn1)COP(=O)(O)O)CNC2=Cc3ccc(cc3N(C2=O)O )OC)O |
(5-hydroxy-4-{[(1-hydroxy-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate |
653 | 0KF CHEMBL2348996 ZINC000095479479 |
1 | C22 H21 N7 O3 | InChI=1S/C22H21N7O3/c1-13 -10-17(28(2)26-13)22(31)2 3-15-4-3-5-16(11-15)32-20 -9-8-19-24-18(12-29(19)27 -20)25-21(30)14-6-7-14/h3 -5,8-12,14H,6-7H2,1-2H3,( H,23,31)(H,25,30); IFFBOVLYGJAFKB-UHFFFAOYSA-N |
Cn1nc(C)cc1C(=O)Nc2cccc(Oc3ccc4nc(NC(=O) C5CC5)cn4n3)c2; O=C(c1cc(nn1C)C)Nc5cccc( Oc2nn3cc(nc3cc2)NC(=O)C4CC4)c5; Cc1cc(n( n1)C)C(=O)Nc2cccc(c2)Oc3ccc4nc(cn4n3)NC( =O)C5CC5 |
N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide |
654 | 0KG ZINC000013624745 |
1 | C14 H20 N O5 P | InChI=1S/C14H20NO5P/c16-1 4(15-11-6-2-1-3-7-11)10-2 0-12-8-4-5-9-13(12)21(17, 18)19/h4-5,8-9,11H,1-3,6- 7,10H2,(H,15,16)(H2,17,18 ,19); BDUNSMHXJWSVKK-UHFFFAOYSA-N |
c1ccc(c(c1)OCC(=O)NC2CCCCC2)P(=O)(O)O; O [P](O)(=O)c1ccccc1OCC(=O)NC2CCCCC2; O=C( NC1CCCCC1)COc2ccccc2P(=O)(O)O |
{2-[2-(cyclohexylamino)-2-oxoethoxy]phenyl}phosphonic acid |
655 | 0KH CHEMBL3813927 ZINC000009419536 |
1 | C14 H12 Cl2 N O5 P | InChI=1S/C14H12Cl2NO5P/c1 5-9-4-3-5-10(14(9)16)17-1 3(18)8-22-11-6-1-2-7-12(1 1)23(19,20)21/h1-7H,8H2,( H,17,18)(H2,19,20,21); JRORPYPDXOLPLV-UHFFFAOYSA-N |
O[P](O)(=O)c1ccccc1OCC(=O)Nc2cccc(Cl)c2C l; c1ccc(c(c1)OCC(=O)Nc2cccc(c2Cl)Cl)P(= O)(O)O; Clc2c(NC(=O)COc1ccccc1P(=O)(O)O) cccc2Cl |
(2-{2-[(2,3-dichlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid |
656 | 0KI CHEMBL5198094 |
4 | C14 H14 Cl N O4 | InChI=1S/C14H14ClNO4/c1-2 -7-5-9-8(3-4-11(17)18)13( 14(19)20)16-12(9)10(15)6- 7/h5-6,16H,2-4H2,1H3,(H,1 7,18)(H,19,20); OGDRVLRXQXXAKP-UHFFFAOYSA-N |
CCc1cc2c(c([nH]c2c(c1)Cl)C(=O)O)CCC(=O)O ; CCc1cc(Cl)c2[nH]c(C(O)=O)c(CCC(O)=O)c2 c1 |
7-chloranyl-5-ethyl-3-(3-hydroxy-3-oxopropyl)-1H-indole-2-carboxylic acid |
657 | 0KJ CHEMBL2165903 ZINC000095552844 |
2 | C28 H36 N4 O6 S2 | InChI=1S/C28H36N4O6S2/c1- 3-19(2)15-32(40(36,37)22- 10-11-23-26(14-22)39-18-2 9-23)16-25(33)24(13-20-7- 5-4-6-8-20)31-28(35)38-17 -21-9-12-27(34)30-21/h4-8 ,10-11,14,18-19,21,24-25, 33H,3,9,12-13,15-17H2,1-2 H3,(H,30,34)(H,31,35)/t19 -,21-,24-,25+/m0/s1; CNYNOTFCYHOHBF-DFFQVNEFSA-N |
CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O )OC[CH]2CCC(=O)N2)[S](=O)(=O)c3ccc4ncsc4 c3; CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1cccc c1)NC(=O)OC[C@@H]2CCC(=O)N2)[S](=O)(=O)c 3ccc4ncsc4c3; O=C1NC(CC1)COC(=O)NC(Cc2cc ccc2)C(O)CN(CC(C)CC)S(=O)(=O)c3ccc4ncsc4 c3; CC[C@H](C)CN(C[C@H]([C@H](Cc1ccccc1) NC(=O)OC[C@@H]2CCC(=O)N2)O)S(=O)(=O)c3cc c4c(c3)scn4; CCC(C)CN(CC(C(Cc1ccccc1)NC( =O)OCC2CCC(=O)N2)O)S(=O)(=O)c3ccc4c(c3)s cn4 |
[(2S)-5-oxopyrrolidin-2-yl]methyl [(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate |
658 | 0KK CHEMBL291784 ZINC000029544241 |
2 | C16 H15 N3 O | InChI=1S/C16H15N3O/c1-19- 14(20)16(18-15(19)17,12-8 -4-2-5-9-12)13-10-6-3-7-1 1-13/h2-11H,1H3,(H2,17,18 ); RNWLAFWLSSMCLN-UHFFFAOYSA-N |
[H]/N=C/1\NC(C(=O)N1C)(c2ccccc2)c3ccccc3 ; O=C2N(C(=[N@H])NC2(c1ccccc1)c3ccccc3)C ; CN1C(=O)C(NC1=N)(c2ccccc2)c3ccccc3; CN 1C(=N)NC(C1=O)(c2ccccc2)c3ccccc3 |
(2E)-2-imino-3-methyl-5,5-diphenylimidazolidin-4-one |
659 | 0KL ZINC000098207820 |
1 | C14 H22 N3 O14 P3 | InChI=1S/C14H22N3O14P3/c1 5-5-3-1-2-4-9-7-17(14(20) 16-13(9)19)12-6-10(18)11( 29-12)8-28-33(24,25)31-34 (26,27)30-32(21,22)23/h7, 10-12,18H,1,3,5-6,8,15H2, (H,24,25)(H,26,27)(H,16,1 9,20)(H2,21,22,23)/t10-,1 1+,12+/m0/s1; WENDCSLWIXFOST-QJPTWQEYSA-N |
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C #CCCCN)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O )NC(=O)C(C#CCCCN)=C1)CC2O; C1C(C(OC1N2C= C(C(=O)NC2=O)C#CCCCN)COP(=O)(O)OP(=O)(O) OP(=O)(O)O)O; NCCCC#CC1=CN([CH]2C[CH](O) [CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O )O2)C(=O)NC1=O; NCCCC#CC1=CN([C@H]2C[C@H ](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O )(O)=O)O2)C(=O)NC1=O |
5-(5-aminopent-1-yn-1-yl)-2'-deoxyuridine 5'-(tetrahydrogen triphosphate) |
660 | 0KM CHEMBL2011981 ZINC000035859016 |
2 | C23 H21 N3 O2 | InChI=1S/C23H21N3O2/c1-26 -21(27)23(25-22(26)24,18- 10-4-3-5-11-18)19-12-6-8- 16(14-19)17-9-7-13-20(15- 17)28-2/h3-15H,1-2H3,(H2, 24,25)/t23-/m1/s1; LRYKHTDVFXMHEH-HSZRJFAPSA-N |
[H]/N=C/1\N[C@](C(=O)N1C)(c2ccccc2)c3ccc c(c3)c4cccc(c4)OC; CN1C(=O)C(NC1=N)(c2cc ccc2)c3cccc(c3)c4cccc(c4)OC; O=C3N(C(=[N @H])NC3(c2cc(c1cccc(OC)c1)ccc2)c4ccccc4) C; COc1cccc(c1)c2cccc(c2)[C@]3(NC(=N)N(C )C3=O)c4ccccc4; COc1cccc(c1)c2cccc(c2)[C ]3(NC(=N)N(C)C3=O)c4ccccc4 |
(2E,5R)-2-imino-5-(3'-methoxybiphenyl-3-yl)-3-methyl-5-phenylimidazolidin-4-one |
661 | 0KN CHEMBL2181880 ZINC000095572350 |
1 | C31 H43 N3 O6 | InChI=1S/C31H43N3O6/c1-19 (37-5)28(36)34-23(12-20-7 -8-26-27(13-20)39-18-38-2 6)25(35)17-32-24-15-31(9- 6-10-31)40-29-22(24)11-21 (16-33-29)14-30(2,3)4/h7- 8,11,13,16,19,23-25,32,35 H,6,9-10,12,14-15,17-18H2 ,1-5H3,(H,34,36)/t19-,23+ ,24+,25-/m1/s1; OMMVFRZSBCRMQD-LJYZBVLISA-N |
CC(C(=O)NC(Cc1ccc2c(c1)OCO2)C(CNC3CC4(CC C4)Oc5c3cc(cn5)CC(C)(C)C)O)OC; C[C@H](C( =O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@@H](CN[C@ H]3CC4(CCC4)Oc5c3cc(cn5)CC(C)(C)C)O)OC; CO[C@H](C)C(=O)N[C@@H](Cc1ccc2OCOc2c1)[C @H](O)CN[C@H]3CC4(CCC4)Oc5ncc(CC(C)(C)C) cc35; O=C(NC(Cc2ccc1OCOc1c2)C(O)CNC4c3c( ncc(c3)CC(C)(C)C)OC5(C4)CCC5)C(OC)C; CO[ CH](C)C(=O)N[CH](Cc1ccc2OCOc2c1)[CH](O)C N[CH]3CC4(CCC4)Oc5ncc(CC(C)(C)C)cc35 |
(2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxybutan-2-yl]-2-methoxypropanamide; (2R)-N-((2S,3R)-1-(benzo[d][1,3]dioxol-5-yl)-3-hydroxy-4-((S)-6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridine]-4'-ylamino)butan-2-yl)-2-methoxypropanamide |
662 | 0KO CHEMBL2165017 ZINC000095554987 |
1 | C21 H27 N9 O3 S | InChI=1S/C21H27N9O3S/c1-1 4-25-20(28-21(22)26-14)17 -10-15(13-29-6-8-30(9-7-2 9)34(3,31)32)11-24-19(17) 27-16-4-5-18(33-2)23-12-1 6/h4-5,10-12H,6-9,13H2,1- 3H3,(H,24,27)(H2,22,25,26 ,28); RNTFRUPRTOCGJO-UHFFFAOYSA-N |
O=S(=O)(N4CCN(Cc2cc(c1nc(nc(n1)N)C)c(nc2 )Nc3ccc(OC)nc3)CC4)C; Cc1nc(nc(n1)N)c2cc (cnc2Nc3ccc(nc3)OC)CN4CCN(CC4)S(=O)(=O)C ; COc1ccc(Nc2ncc(CN3CCN(CC3)[S](C)(=O)=O )cc2c4nc(C)nc(N)n4)cn1 |
4-(2-[(6-methoxypyridin-3-yl)amino]-5-{[4-(methylsulfonyl)piperazin-1-yl]methyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine |
663 | 0KP CHEMBL2011983 ZINC000034503925 |
2 | C21 H18 N4 O | InChI=1S/C21H18N4O/c1-25- 19(26)21(24-20(25)22,17-9 -3-2-4-10-17)18-11-5-7-15 (13-18)16-8-6-12-23-14-16 /h2-14H,1H3,(H2,22,24)/t2 1-/m1/s1; PNSQCPQDRVOKMA-OAQYLSRUSA-N |
CN1C(=N)N[C@](C1=O)(c2ccccc2)c3cccc(c3)c 4cccnc4; [H]/N=C/1\N[C@](C(=O)N1C)(c2ccc cc2)c3cccc(c3)c4cccnc4; CN1C(=N)N[C](C1= O)(c2ccccc2)c3cccc(c3)c4cccnc4; O=C3N(C( =[N@H])NC3(c2cc(c1cccnc1)ccc2)c4ccccc4)C ; CN1C(=O)C(NC1=N)(c2ccccc2)c3cccc(c3)c4 cccnc4 |
(2E,5R)-2-imino-3-methyl-5-phenyl-5-[3-(pyridin-3-yl)phenyl]imidazolidin-4-one |
664 | 0KQ CHEMBL2011965 ZINC000035825062 |
2 | C18 H17 Cl N4 O | InChI=1S/C18H17ClN4O/c1-2 3-16(24)18(13-5-6-13,22-1 7(23)20)14-4-2-3-11(7-14) 12-8-15(19)10-21-9-12/h2- 4,7-10,13H,5-6H2,1H3,(H2, 20,22)/t18-/m1/s1; SZDQNTKTWBPIBH-GOSISDBHSA-N |
CN1C(=N)N[C@@](C2CC2)(C1=O)c3cccc(c3)c4c ncc(Cl)c4; CN1C(=O)C(NC1=N)(c2cccc(c2)c3 cc(cnc3)Cl)C4CC4; CN1C(=N)N[C](C2CC2)(C1 =O)c3cccc(c3)c4cncc(Cl)c4; [H]/N=C/1\N[C @@](C(=O)N1C)(c2cccc(c2)c3cc(cnc3)Cl)C4C C4; O=C1N(C(=[N@H])NC1(c3cccc(c2cc(Cl)cn c2)c3)C4CC4)C |
(2E,5R)-5-[3-(5-chloropyridin-3-yl)phenyl]-5-cyclopropyl-2-imino-3-methylimidazolidin-4-one |
665 | 0KR CHEMBL2012070 ZINC000043206772 |
2 | C21 H20 N4 O | InChI=1S/C21H20N4O/c1-3-5 -14-10-16(13-23-12-14)15- 6-4-7-18(11-15)21(17-8-9- 17)19(26)25(2)20(22)24-21 /h4,6-7,10-13,17H,8-9H2,1 -2H3,(H2,22,24)/t21-/m1/s 1; HORHMTMHXZJNQJ-OAQYLSRUSA-N |
CC#Cc1cncc(c1)c2cccc(c2)[C@]3(NC(=N)N(C) C3=O)C4CC4; [H]/N=C/1\N[C@@](C(=O)N1C)(c 2cccc(c2)c3cc(cnc3)C#CC)C4CC4; O=C1N(C(= [N@H])NC1(c3cccc(c2cc(C#CC)cnc2)c3)C4CC4 )C; CC#Cc1cncc(c1)c2cccc(c2)[C]3(NC(=N)N (C)C3=O)C4CC4; CC#Cc1cc(cnc1)c2cccc(c2)C 3(C(=O)N(C(=N)N3)C)C4CC4 |
(2E,5R)-5-cyclopropyl-2-imino-3-methyl-5-{3-[5-(prop-1-yn-1-yl)pyridin-3-yl]phenyl}imidazolidin-4-one |
666 | 0KS CHEMBL203682 ZINC000001906924 |
2 | C16 H13 F6 N O3 S | InChI=1S/C16H13F6NO3S/c1- 23(27(25,26)13-5-3-2-4-6- 13)12-9-7-11(8-10-12)14(2 4,15(17,18)19)16(20,21)22 /h2-10,24H,1H3; CNVKZYLQZYULJV-UHFFFAOYSA-N |
CN(c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)S(=O )(=O)c2ccccc2; O=S(=O)(N(c1ccc(cc1)C(O)( C(F)(F)F)C(F)(F)F)C)c2ccccc2; CN(c1ccc(c c1)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c2c cccc2 |
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide |
667 | 0KT ZINC000084605093 |
2 | C22 H23 F3 N2 O4 S | InChI=1S/C22H23F3N2O4S/c1 -26(32(29,30)19-7-4-3-5-8 -19)18-12-10-17(11-13-18) 21(28,22(23,24)25)20-9-6- 14-27(20)15-16-31-2/h3-14 ,28H,15-16H2,1-2H3/t21-/m 0/s1; YNUCWQDMZHYFEC-NRFANRHFSA-N |
CN(c1ccc(cc1)C(c2cccn2CCOC)(C(F)(F)F)O)S (=O)(=O)c3ccccc3; COCCn1cccc1[C@@](O)(c2 ccc(cc2)N(C)[S](=O)(=O)c3ccccc3)C(F)(F)F ; CN(c1ccc(cc1)[C@](c2cccn2CCOC)(C(F)(F) F)O)S(=O)(=O)c3ccccc3; O=S(=O)(c1ccccc1) N(c2ccc(cc2)C(O)(c3cccn3CCOC)C(F)(F)F)C; COCCn1cccc1[C](O)(c2ccc(cc2)N(C)[S](=O) (=O)c3ccccc3)C(F)(F)F |
N-methyl-N-(4-{(1S)-2,2,2-trifluoro-1-hydroxy-1-[1-(2-methoxyethyl)-1H-pyrrol-2-yl]ethyl}phenyl)benzenesulfonamide |
668 | 0KU ZINC000084756748 |
2 | C19 H23 Cl N4 O3 S | InChI=1S/C19H23ClN4O3S/c1 -11-15(10-25)28-19(22-11) 16(14-4-2-3-9-21-14)24-18 (27)17(26)23-13-7-5-12(20 )6-8-13/h5-8,14,16,21,25H ,2-4,9-10H2,1H3,(H,23,26) (H,24,27)/t14-,16-/m0/s1; XEDSYSDQIUMILN-HOCLYGCPSA-N |
Cc1c(sc(n1)C(C2CCCCN2)NC(=O)C(=O)Nc3ccc( cc3)Cl)CO; Cc1nc(sc1CO)[C@@H](NC(=O)C(=O )Nc2ccc(Cl)cc2)[C@@H]3CCCCN3; Cc1c(sc(n1 )[C@H]([C@@H]2CCCCN2)NC(=O)C(=O)Nc3ccc(c c3)Cl)CO; Cc1nc(sc1CO)[CH](NC(=O)C(=O)Nc 2ccc(Cl)cc2)[CH]3CCCCN3; O=C(NC(c1nc(c(s 1)CO)C)C2NCCCC2)C(=O)Nc3ccc(Cl)cc3 |
N-(4-chlorophenyl)-N'-{(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanediamide |
669 | 0KV CHEMBL141424 ZINC000003943047 |
2 | C23 H34 N6 O5 S | InChI=1S/C23H34N6O5S/c24- 23(25)29-11-4-8-18(13-29) 12-19(15-30)26-21(31)14-2 8-10-5-9-20(22(28)32)27-3 5(33,34)16-17-6-2-1-3-7-1 7/h1-3,6-7,15,18-20,27H,4 -5,8-14,16H2,(H3,24,25)(H ,26,31)/t18-,19-,20-/m0/s 1; DATYERRDSFNBDN-UFYCRDLUSA-N |
[H]/N=C(\N)/N1CCC[C@H](C1)C[C@@H](C=O)NC (=O)CN2CCC[C@@H](C2=O)NS(=O)(=O)Cc3ccccc 3; O=C(NC(C=O)CC1CCCN(C(=[N@H])N)C1)CN3C (=O)C(NS(=O)(=O)Cc2ccccc2)CCC3; c1ccc(cc 1)CS(=O)(=O)NC2CCCN(C2=O)CC(=O)NC(CC3CCC N(C3)C(=N)N)C=O; NC(=N)N1CCC[CH](C[CH](N C(=O)CN2CCC[CH](N[S](=O)(=O)Cc3ccccc3)C2 =O)C=O)C1; NC(=N)N1CCC[C@@H](C[C@H](NC(= O)CN2CCC[C@H](N[S](=O)(=O)Cc3ccccc3)C2=O )C=O)C1 |
2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}-N-{(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl}acetamide; CVS1695 |
670 | 0KW ZINC000084757164 |
2 | C20 H25 Cl N4 O3 S | InChI=1S/C20H25ClN4O3S/c1 -12-16(9-11-26)29-20(23-1 2)17(15-4-2-3-10-22-15)25 -19(28)18(27)24-14-7-5-13 (21)6-8-14/h5-8,15,17,22, 26H,2-4,9-11H2,1H3,(H,24, 27)(H,25,28)/t15-,17-/m0/ s1; CXKXTRRHRJSSBG-RDJZCZTQSA-N |
Cc1c(sc(n1)[C@H]([C@@H]2CCCCN2)NC(=O)C(= O)Nc3ccc(cc3)Cl)CCO; Cc1nc(sc1CCO)[C@@H] (NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@@H]3CCCCN3; O=C(NC(c1nc(c(s1)CCO)C)C2NCCCC2)C(=O)Nc 3ccc(Cl)cc3; Cc1nc(sc1CCO)[CH](NC(=O)C(= O)Nc2ccc(Cl)cc2)[CH]3CCCCN3; Cc1c(sc(n1) C(C2CCCCN2)NC(=O)C(=O)Nc3ccc(cc3)Cl)CCO |
N-(4-chlorophenyl)-N'-{(S)-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanediamide |
671 | 0KX ZINC000032016790 |
87 | C9 H17 N4 O12 P3 | InChI=1S/C9H17N4O12P3/c10 -7-1-2-13(9(15)11-7)8-3-5 (14)6(24-8)4-23-26(16,17) 12-27(18,19)25-28(20,21)2 2/h1-2,5-6,8,14H,3-4H2,(H 2,10,11,15)(H2,20,21,22)( H3,12,16,17,18,19)/t5-,6+ ,8+/m0/s1; STYMTWKSQLVXJN-SHYZEUOFSA-N |
NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P] (O)(=O)N[P](O)(=O)O[P](O)(O)=O)O2; NC1=N C(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P]( O)(=O)N[P](O)(=O)O[P](O)(O)=O)O2; C1C(C( OC1N2C=CC(=NC2=O)N)COP(=O)(NP(=O)(O)OP(= O)(O)O)O)O; O=P(O)(O)OP(=O)(O)NP(=O)(O)O CC2OC(N1C(=O)N=C(N)C=C1)CC2O; C1[C@@H]([ C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(NP(= O)(O)OP(=O)(O)O)O)O |
2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine |
672 | 0KY ZINC000043176572 |
7 | C10 H14 N4 O2 S | InChI=1S/C10H14N4O2S/c1-3 -16-6(2)4-14-8-7(11-5-12- 8)9(15)13-10(14)17/h5-6H, 3-4H2,1-2H3,(H,11,12)(H,1 3,15,17)/t6-/m1/s1; QOTIDWBGIWZLOV-ZCFIWIBFSA-N |
CCOC(C)CN1c2c(nc[nH]2)C(=O)NC1=S; CCO[C@ H](C)CN1c2c(nc[nH]2)C(=O)NC1=S; CCO[CH]( C)CN1C(=S)NC(=O)c2nc[nH]c12; O=C2c1ncnc1 N(C(=S)N2)CC(OCC)C; CCO[C@H](C)CN1C(=S)N C(=O)c2nc[nH]c12 |
3-[(2R)-2-ethoxypropyl]-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one |
673 | 0KZ ZINC000098207821 |
0 | C12 H17 N2 O7 P | InChI=1S/C12H17N2O7P/c1-6 -4-14(11(17)13-10(6)16)8- 2-9(15)12(3-7(8)12)5-21-2 2(18,19)20/h4,7-9,15H,2-3 ,5H2,1H3,(H,13,16,17)(H2, 18,19,20)/t7-,8+,9+,12+/m 1/s1; UGXPFKYDADDXLN-ARHDFHRDSA-N |
CC1=CN([C@H]2C[C@H](O)[C@]3(CO[P](O)(O)= O)C[C@H]23)C(=O)NC1=O; CC1=CN(C(=O)NC1=O )[C@H]2C[C@@H](C3([C@@H]2C3)COP(=O)(O)O) O; CC1=CN([CH]2C[CH](O)[C]3(CO[P](O)(O)= O)C[CH]23)C(=O)NC1=O; O=P(O)(O)OCC32C(C( N1C=C(C(=O)NC1=O)C)CC2O)C3; CC1=CN(C(=O) NC1=O)C2CC(C3(C2C3)COP(=O)(O)O)O |
[(1R,2S,4S,5S)-2-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate; 2'-exo-methanocarba-thymidine monophosphate; North-methanocarba-thymidine monophosphate |
674 | 0L0 ZINC000098207822 |
8 | C25 H26 N3 O8 P | InChI=1S/C25H26N3O8P/c1-1 5-24(29)20(19(12-26-15)14 -36-37(32,33)34)13-27-21- 10-17-9-18(8-16-6-4-3-5-7 -16)23(35-2)11-22(17)28(3 1)25(21)30/h3-7,9-12,27,2 9,31H,8,13-14H2,1-2H3,(H2 ,32,33,34); XUOFFKSMLSNCMV-UHFFFAOYSA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cc(c(cc 3N(C2=O)O)OC)Cc4ccccc4)O; COc1cc2N(O)C(= O)C(=Cc2cc1Cc3ccccc3)NCc4c(O)c(C)ncc4CO[ P](O)(O)=O; O=P(O)(O)OCc1cnc(c(O)c1CNC4= Cc2c(cc(OC)c(c2)Cc3ccccc3)N(O)C4=O)C |
(4-{[(6-benzyl-1-hydroxy-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate |
675 | 0L1 CHEMBL1157 ZINC000001530348 |
7 | C6 H10 O4 | InChI=1S/C6H10O4/c7-5(8)3 -1-2-4-6(9)10/h1-4H2,(H,7 ,8)(H,9,10); WNLRTRBMVRJNCN-UHFFFAOYSA-N |
O=C(O)CCCCC(=O)O; C(CCC(=O)O)CC(=O)O; OC (=O)CCCCC(O)=O |
hexanedioic acid; Adipic acid |
676 | 0L3 ZINC000098207823 |
1 | C26 H42 N5 O14 P3 | InChI=1S/C26H42N5O14P3/c2 7-25-24-19(11-7-6-9-13-28 -22(34)12-8-4-2-1-3-5-10- 14-32)16-31(26(24)30-18-2 9-25)23-15-20(33)21(43-23 )17-42-47(38,39)45-48(40, 41)44-46(35,36)37/h16,18, 20-21,23,32-33H,1-6,8-10, 12-15,17H2,(H,28,34)(H,38 ,39)(H,40,41)(H2,27,29,30 )(H2,35,36,37)/t20-,21+,2 3+/m0/s1; JQTQPUSSMXPQMW-QZNHQXDQSA-N |
c1c(c2c(ncnc2n1C3CC(C(O3)COP(=O)(O)OP(=O )(O)OP(=O)(O)O)O)N)C#CCCCNC(=O)CCCCCCCCC O; c1c(c2c(ncnc2n1[C@H]3C[C@@H]([C@H](O3 )COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N)C#CCC CNC(=O)CCCCCCCCCO; Nc1ncnc2n(cc(C#CCCCNC (=O)CCCCCCCCCO)c12)[CH]3C[CH](O)[CH](CO[ P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3; Nc1 ncnc2n(cc(C#CCCCNC(=O)CCCCCCCCCO)c12)[C@ H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(= O)O[P](O)(O)=O)O3; O=P(O)(O)OP(=O)(O)OP( =O)(O)OCC3OC(n2cc(C#CCCCNC(=O)CCCCCCCCCO )c1c(ncnc12)N)CC3O |
7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-5-{5-[(10-hydroxydecanoyl)amino]pent-1-yn-1-yl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
677 | 0L4 ZINC000098207824 |
1 | C16 H24 N5 O12 P3 | InChI=1S/C16H24N5O12P3/c1 7-5-3-1-2-4-10-7-21(16-14 (10)15(18)19-9-20-16)13-6 -11(22)12(31-13)8-30-35(2 6,27)33-36(28,29)32-34(23 ,24)25/h7,9,11-13,22H,1,3 ,5-6,8,17H2,(H,26,27)(H,2 8,29)(H2,18,19,20)(H2,23, 24,25)/t11-,12+,13+/m0/s1; MCSGHAFVOBYWGE-YNEHKIRRSA-N |
NCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P]( O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c3ncnc( N)c13; c1c(c2c(ncnc2n1[C@H]3C[C@@H]([C@H ](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N)C #CCCCN; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3O C(n2cc(C#CCCCN)c1c(ncnc12)N)CC3O; c1c(c2 c(ncnc2n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP (=O)(O)O)O)N)C#CCCCN; NCCCC#Cc1cn([CH]2C [CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P]( O)(O)=O)O2)c3ncnc(N)c13 |
5-(5-aminopent-1-yn-1-yl)-7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
678 | 0L5 ZINC000098207825 |
1 | C24 H40 N3 O16 P3 | InChI=1S/C24H40N3O16P3/c2 8-14-10-5-3-1-2-4-8-12-21 (30)25-13-9-6-7-11-18-16- 27(24(32)26-23(18)31)22-1 5-19(29)20(41-22)17-40-45 (36,37)43-46(38,39)42-44( 33,34)35/h16,19-20,22,28- 29H,1-6,8-10,12-15,17H2,( H,25,30)(H,36,37)(H,38,39 )(H,26,31,32)(H2,33,34,35 )/t19-,20+,22+/m0/s1; UGHLPDROZCTFGX-TUNNFDKTSA-N |
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C #CCCCNC(=O)CCCCCCCCCO)COP(=O)(O)OP(=O)(O )OP(=O)(O)O)O; O=P(O)(O)OP(=O)(O)OP(=O)( O)OCC2OC(N1C(=O)NC(=O)C(C#CCCCNC(=O)CCCC CCCCCO)=C1)CC2O; OCCCCCCCCCC(=O)NCCCC#CC 1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P]( O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O; OCCCCC CCCCC(=O)NCCCC#CC1=CN([C@H]2C[C@H](O)[C@ @H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O) O2)C(=O)NC1=O; C1C(C(OC1N2C=C(C(=O)NC2=O )C#CCCCNC(=O)CCCCCCCCCO)COP(=O)(O)OP(=O) (O)OP(=O)(O)O)O |
2'-deoxy-5-{5-[(10-hydroxydecanoyl)amino]pent-1-yn-1-yl}uridine 5'-(tetrahydrogen triphosphate) |
679 | 0L6 ZINC000098207826 |
1 | C14 H25 N4 O13 P3 | InChI=1S/C14H25N4O13P3/c1 5-5-3-1-2-4-9-7-18(14(20) 17-13(9)16)12-6-10(19)11( 29-12)8-28-33(24,25)31-34 (26,27)30-32(21,22)23/h10 -12,19H,1,3,5-8,15-16H2,( H,17,20)(H,24,25)(H,26,27 )(H2,21,22,23)/t10-,11+,1 2+/m0/s1; QDKMIMUSGQEUSC-QJPTWQEYSA-N |
NCCCC#CC1=C(N)NC(=O)N(C1)[CH]2C[CH](O)[C H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O 2; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C (=O)NC(=C(C#CCCCN)C1)N)CC2O; C1C(C(OC1N2 CC(=C(NC2=O)N)C#CCCCN)COP(=O)(O)OP(=O)(O )OP(=O)(O)O)O; C1[C@@H]([C@H](O[C@H]1N2C C(=C(NC2=O)N)C#CCCCN)COP(=O)(O)OP(=O)(O) OP(=O)(O)O)O; NCCCC#CC1=C(N)NC(=O)N(C1)[ C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O) (=O)O[P](O)(O)=O)O2 |
5-(5-aminopent-1-yn-1-yl)-2'-deoxycytidine 5'-(tetrahydrogen triphosphate) |
680 | 0L7 ZINC000098207827 |
1 | C16 H24 N5 O13 P3 | InChI=1S/C16H24N5O13P3/c1 7-5-3-1-2-4-9-7-21(14-13( 9)15(23)20-16(18)19-14)12 -6-10(22)11(32-12)8-31-36 (27,28)34-37(29,30)33-35( 24,25)26/h7,10-12,22H,1,3 ,5-6,8,17H2,(H,27,28)(H,2 9,30)(H2,24,25,26)(H3,18, 19,20,23)/t10-,11+,12+/m0 /s1; XIWGGMXHUSVMFH-QJPTWQEYSA-N |
c1c(c2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)O P(=O)(O)O)O)N=C(NC2=O)N)C#CCCCN; O=P(O)( O)OP(=O)(O)OP(=O)(O)OCC3OC(n2c1N=C(N)NC( =O)c1c(C#CCCCN)c2)CC3O; c1c(c2c(n1[C@H]3 C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(= O)(O)O)O)N=C(NC2=O)N)C#CCCCN; NCCCC#Cc1c n([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)( =O)O[P](O)(O)=O)O2)c3N=C(N)NC(=O)c13; NC CCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P](O) (=O)O[P](O)(=O)O[P](O)(O)=O)O2)c3N=C(N)N C(=O)c13 |
2-amino-5-(5-aminopent-1-yn-1-yl)-7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one |
681 | 0L8 ZINC000035876270 |
2 | C17 H13 Br O3 | InChI=1S/C17H13BrO3/c18-1 6-8-11(9-19)7-15(13-5-6-2 1-10-13)17(16)12-1-3-14(2 0)4-2-12/h1-8,10,19-20H,9 H2; VXUYUWOEWFNCIK-UHFFFAOYSA-N |
c1cc(ccc1c2c(cc(cc2Br)CO)c3ccoc3)O; OCc1 cc(Br)c(c2ccc(O)cc2)c(c1)c3cocc3; Brc1cc (cc(c1c2ccc(O)cc2)c3ccoc3)CO |
2'-bromo-6'-(furan-3-yl)-4'-(hydroxymethyl)biphenyl-4-ol |
682 | 0L9 CHEMBL3259893 |
2 | C19 H15 Br Cl N O3 | InChI=1S/C19H15BrClNO3/c1 -10-16(18(25-2)19(23)24)1 7(11-3-6-13(21)7-4-11)14- 9-12(20)5-8-15(14)22-10/h 3-9,18H,1-2H3,(H,23,24)/t 18-/m0/s1; BNDPDYQQAJUJPY-SFHVURJKSA-N |
Cc1c(c(c2cc(ccc2n1)Br)c3ccc(cc3)Cl)C(C(= O)O)OC; O=C(O)C(OC)c1c(c2cc(Br)ccc2nc1C) c3ccc(Cl)cc3; Cc1c(c(c2cc(ccc2n1)Br)c3cc c(cc3)Cl)[C@@H](C(=O)O)OC; CO[CH](C(O)=O )c1c(C)nc2ccc(Br)cc2c1c3ccc(Cl)cc3; CO[C @H](C(O)=O)c1c(C)nc2ccc(Br)cc2c1c3ccc(Cl )cc3 |
(2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl](methoxy)ethanoic acid |
683 | 0LA CHEMBL2171249 ZINC000000020235 |
4 | C15 H12 Cl N O2 | InChI=1S/C15H12ClNO2/c1-8 (15(18)19)9-2-4-11-12-7-1 0(16)3-5-13(12)17-14(11)6 -9/h2-8,17H,1H3,(H,18,19) /t8-/m0/s1; PUXBGTOOZJQSKH-QMMMGPOBSA-N |
C[C@@H](c1ccc2c3cc(ccc3[nH]c2c1)Cl)C(=O) O; C[CH](C(O)=O)c1ccc2c([nH]c3ccc(Cl)cc2 3)c1; C[C@H](C(O)=O)c1ccc2c([nH]c3ccc(Cl )cc23)c1; CC(c1ccc2c3cc(ccc3[nH]c2c1)Cl) C(=O)O; O=C(O)C(c3ccc2c1cc(Cl)ccc1nc2c3) C |
(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid; (S)-carprofen |
684 | 0LB CHEMBL2070936 ZINC000084689572 |
1 | C22 H27 F N4 O2 | InChI=1S/C22H27FN4O2/c23- 16-5-7-17(8-6-16)26-11-13 -27(14-12-26)21(29)19-4-2 -1-3-18(19)20(28)25-22(15 -24)9-10-22/h5-8,18-19H,1 -4,9-14H2,(H,25,28)/t18-, 19-/m1/s1; GHDIYQHGVKVLJX-RTBURBONSA-N |
c1cc(ccc1N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H] 3C(=O)NC4(CC4)C#N)F; O=C(N2CCN(c1ccc(F)c c1)CC2)C4CCCCC4C(=O)NC3(C#N)CC3; Fc1ccc( cc1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O )NC4(CC4)C#N; c1cc(ccc1N2CCN(CC2)C(=O)C3 CCCCC3C(=O)NC4(CC4)C#N)F; Fc1ccc(cc1)N2C CN(CC2)C(=O)[CH]3CCCC[CH]3C(=O)NC4(CC4)C #N |
(1R,2R)-N-(1-cyanocyclopropyl)-2-{[4-(4-fluorophenyl)piperazin-1-yl]carbonyl}cyclohexanecarboxamide |
685 | 0LC CHEMBL2164678 ZINC000095556465 |
2 | C23 H25 F N4 O2 | InChI=1S/C23H25FN4O2/c24- 14-5-6-19-17(11-14)18-12- 28(10-7-20(18)26-19)22(30 )16-4-2-1-3-15(16)21(29)2 7-23(13-25)8-9-23/h5-6,11 ,15-16,26H,1-4,7-10,12H2, (H,27,29)/t15-,16-/m1/s1; HGJTURTZFKNELD-HZPDHXFCSA-N |
c1cc2c(cc1F)c3c([nH]2)CCN(C3)C(=O)C4CCCC C4C(=O)NC5(CC5)C#N; c1cc2c(cc1F)c3c([nH] 2)CCN(C3)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5( CC5)C#N; Fc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[ C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N; Fc1ccc 2[nH]c3CCN(Cc3c2c1)C(=O)[CH]4CCCC[CH]4C( =O)NC5(CC5)C#N; N#CC5(NC(=O)C4CCCCC4C(=O )N2Cc1c3c(nc1CC2)ccc(F)c3)CC5 |
(1R,2R)-N-(1-cyanocyclopropyl)-2-[(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]cyclohexanecarboxamide |
686 | 0LD ZINC000098207829 |
4 | C20 H20 N5 O7 P | InChI=1S/C20H20N5O7P/c1-1 2-18(26)16(14(8-21-12)11- 32-33(29,30)31)9-22-17-7- 13-10-24(15-5-3-2-4-6-15) 23-19(13)25(28)20(17)27/h 2-8,10,22,26,28H,9,11H2,1 H3,(H2,29,30,31); FBCNGBFCTRTRCW-UHFFFAOYSA-N |
O=P(O)(O)OCc1cnc(c(O)c1CNC3=Cc2cn(nc2N(O )C3=O)c4ccccc4)C; Cc1ncc(CO[P](O)(O)=O)c (CNC2=Cc3cn(nc3N(O)C2=O)c4ccccc4)c1O; Cc 1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cn(nc3N(C 2=O)O)c4ccccc4)O |
(5-hydroxy-4-{[(7-hydroxy-6-oxo-2-phenyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate |
687 | 0LF ZINC000098207830 |
0 | C15 H21 N O3 | InChI=1S/C15H21NO3/c17-15 (18)14-10-13(11-16-14)19- 9-5-4-8-12-6-2-1-3-7-12/h 1-3,6-7,13-14,16H,4-5,8-1 1H2,(H,17,18)/t13-,14+/m1 /s1; ZGDRYJSZIBKFTN-KGLIPLIRSA-N |
c1ccc(cc1)CCCCO[C@@H]2C[C@H](NC2)C(=O)O; OC(=O)[CH]1C[CH](CN1)OCCCCc2ccccc2; OC( =O)[C@@H]1C[C@H](CN1)OCCCCc2ccccc2; O=C( O)C2NCC(OCCCCc1ccccc1)C2; c1ccc(cc1)CCCC OC2CC(NC2)C(=O)O |
(4R)-4-(4-phenylbutoxy)-L-proline |
688 | 0LG CHEMBL2047040 ZINC000084758523 |
1 | C35 H44 N4 O6 S | InChI=1S/C35H44N4O6S/c1-2 4(2)27-14-10-11-25(17-27) 21-36-22-33(40)32-23-45-1 6-9-8-15-31(26-12-6-5-7-1 3-26)37-34(41)28-18-29(35 (42)38-32)20-30(19-28)39( 3)46(4,43)44/h5-14,17-20, 24,31-33,36,40H,15-16,21- 23H2,1-4H3,(H,37,41)(H,38 ,42)/b9-8+/t31-,32-,33+/m 0/s1; XYJDOUBLYLOJJL-YNYOQIOBSA-N |
CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC\C=C\C [C@H](NC(=O)c3cc(cc(c3)C(=O)N2)N(C)[S](C )(=O)=O)c4ccccc4)c1; O=S(=O)(N(c1cc3cc(c 1)C(=O)NC(COCC=CCC(c2ccccc2)NC3=O)C(O)CN Cc4cccc(c4)C(C)C)C)C; CC(C)c1cccc(c1)CNC C(C2COCC=CCC(NC(=O)c3cc(cc(c3)N(C)S(=O)( =O)C)C(=O)N2)c4ccccc4)O; CC(C)c1cccc(c1) CNC[C@H]([C@@H]2COC/C=C/C[C@H](NC(=O)c3c c(cc(c3)N(C)S(=O)(=O)C)C(=O)N2)c4ccccc4) O; CC(C)c1cccc(CNC[CH](O)[CH]2COCC=CC[CH ](NC(=O)c3cc(cc(c3)C(=O)N2)N(C)[S](C)(=O )=O)c4ccccc4)c1 |
N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraen-16-yl]-N-methylmethanesulfonamide |
689 | 0LH ZINC000002022112 |
2 | C10 H12 N2 | InChI=1S/C10H12N2/c11-6-8 -12-7-5-9-3-1-2-4-10(9)12 /h1-5,7H,6,8,11H2; BXEFQUSYBZYTAE-UHFFFAOYSA-N |
NCCn1ccc2ccccc12; c1cccc2c1ccn2CCN; c1cc c2c(c1)ccn2CCN |
2-(1H-indol-1-yl)ethanamine |
690 | 0LI CHEMBL1171837 DB08901 ZINC000036701290 |
28 | C29 H27 F3 N6 O | InChI=1S/C29H27F3N6O/c1-2 0-5-6-22(16-21(20)8-10-25 -18-33-27-4-3-11-34-38(25 )27)28(39)35-24-9-7-23(26 (17-24)29(30,31)32)19-37- 14-12-36(2)13-15-37/h3-7, 9,11,16-18H,12-15,19H2,1- 2H3,(H,35,39); PHXJVRSECIGDHY-UHFFFAOYSA-N |
CN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(c3)C#C c4cnc5cccnn45)cc2C(F)(F)F; FC(F)(F)c1cc( ccc1CN2CCN(C)CC2)NC(=O)c5cc(C#Cc3cnc4ccc nn34)c(cc5)C; Cc1ccc(cc1C#Cc2cnc3n2nccc3 )C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C |
3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide; Ponatinib |
691 | 0LJ CHEMBL2219814 ZINC000095556243 |
2 | C18 H17 Cl F N5 O2 | InChI=1S/C18H17ClFN5O2/c1 9-12-6-5-10(8-13(12)20)23 -16(26)17(27)25-15-11-4-2 -1-3-9(11)7-14(15)24-18(2 1)22/h1-6,8,14-15H,7H2,(H ,23,26)(H,25,27)(H4,21,22 ,24)/t14-,15-/m1/s1; ICNIHLCRBSFIFO-HUUCEWRRSA-N |
NC(=N)N[CH]1Cc2ccccc2[CH]1NC(=O)C(=O)Nc3 ccc(Cl)c(F)c3; [H]/N=C(/N)\N[C@@H]1Cc2cc ccc2[C@H]1NC(=O)C(=O)Nc3ccc(c(c3)F)Cl; c 1ccc2c(c1)CC(C2NC(=O)C(=O)Nc3ccc(c(c3)F) Cl)NC(=N)N; NC(=N)N[C@@H]1Cc2ccccc2[C@H] 1NC(=O)C(=O)Nc3ccc(Cl)c(F)c3; Clc1ccc(cc 1F)NC(=O)C(=O)NC3c2ccccc2CC3NC(=[N@H])N |
N-[(1R,2R)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide |
692 | 0LK CHEMBL2219813 ZINC000095556665 |
1 | C18 H17 Cl F N5 O2 | InChI=1S/C18H17ClFN5O2/c1 9-12-6-5-10(8-13(12)20)23 -16(26)17(27)25-15-11-4-2 -1-3-9(11)7-14(15)24-18(2 1)22/h1-6,8,14-15H,7H2,(H ,23,26)(H,25,27)(H4,21,22 ,24)/t14-,15-/m0/s1; ICNIHLCRBSFIFO-GJZGRUSLSA-N |
NC(=N)N[CH]1Cc2ccccc2[CH]1NC(=O)C(=O)Nc3 ccc(Cl)c(F)c3; c1ccc2c(c1)CC(C2NC(=O)C(= O)Nc3ccc(c(c3)F)Cl)NC(=N)N; [H]/N=C(\N)/ N[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc3ccc (c(c3)F)Cl; NC(=N)N[C@H]1Cc2ccccc2[C@@H] 1NC(=O)C(=O)Nc3ccc(Cl)c(F)c3; Clc1ccc(cc 1F)NC(=O)C(=O)NC3c2ccccc2CC3NC(=[N@H])N |
N-[(1S,2S)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide |
693 | 0LL CHEMBL2171088 ZINC000095553306 |
2 | C17 H15 Cl F N3 O2 | InChI=1S/C17H15ClFN3O2/c1 8-12-6-5-10(8-13(12)19)21 -16(23)17(24)22-15-11-4-2 -1-3-9(11)7-14(15)20/h1-6 ,8,14-15H,7,20H2,(H,21,23 )(H,22,24)/t14-,15-/m0/s1; SCJMJOCYIDGAMT-GJZGRUSLSA-N |
Clc1ccc(cc1F)NC(=O)C(=O)NC3c2ccccc2CC3N; N[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc3cc c(Cl)c(F)c3; c1ccc2c(c1)CC(C2NC(=O)C(=O) Nc3ccc(c(c3)F)Cl)N; N[CH]1Cc2ccccc2[CH]1 NC(=O)C(=O)Nc3ccc(Cl)c(F)c3; c1ccc2c(c1) C[C@@H]([C@H]2NC(=O)C(=O)Nc3ccc(c(c3)F)C l)N |
N-[(1S,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide |
694 | 0LM CHEMBL1645118 ZINC000052913585 |
2 | C18 H25 Cl F N3 O2 | InChI=1S/C18H25ClFN3O2/c1 -17(2)9-12(10-18(3,4)23(1 7)5)22-16(25)15(24)21-11- 6-7-13(19)14(20)8-11/h6-8 ,12H,9-10H2,1-5H3,(H,21,2 4)(H,22,25); BDBJXDJHRQCGDD-UHFFFAOYSA-N |
CC1(CC(CC(N1C)(C)C)NC(=O)C(=O)Nc2ccc(c(c 2)F)Cl)C; Clc1ccc(cc1F)NC(=O)C(=O)NC2CC( N(C)C(C)(C)C2)(C)C; CN1C(C)(C)CC(CC1(C)C )NC(=O)C(=O)Nc2ccc(Cl)c(F)c2 |
N-(4-chloro-3-fluorophenyl)-N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)ethanediamide |
695 | 0LN CHEMBL2043027 ZINC000084727663 |
1 | C32 H38 N4 O5 S | InChI=1S/C32H38N4O5S/c1-3 4-15-7-8-16-35(2)42(39,40 )33-31(37)22-11-13-27-28( 19-22)36-20-24(32(34)38)1 7-23-18-25(41-3)12-14-26( 23)30(36)29(27)21-9-5-4-6 -10-21/h11-14,17-19,21H,4 -10,15-16,20H2,1-3H3,(H,3 3,37); LTHKMHZATSPXJT-UHFFFAOYSA-N |
CN1CCCCN(S(=O)(=O)NC(=O)c2ccc3c(c2)n4c(c 3C5CCCCC5)-c6ccc(cc6C=C(C4)C1=O)OC)C; CO c1ccc2c(C=C3Cn4c5cc(ccc5c(C6CCCCC6)c24)C (=O)N[S](=O)(=O)N(C)CCCCN(C)C3=O)c1; O=C 2C6=Cc1cc(OC)ccc1c4n(c3cc(C(=O)NS(=O)(=O )N(C)CCCCN2C)ccc3c4C5CCCCC5)C6 |
13-cyclohexyl-3-methoxy-17,22-dimethyl-7H-10,6-(methanoiminothioiminobutanoiminomethano)indolo[2,1-a][2]benzazepine-14,23-dione 16,16-dioxide |
696 | 0LO CHEMBL3617324 ZINC000000159004 |
3 | C12 H9 N O2 | InChI=1S/C12H9NO2/c14-12( 15)11-6-10(7-13-8-11)9-4- 2-1-3-5-9/h1-8H,(H,14,15); VKFXHYRIHRTEIV-UHFFFAOYSA-N |
O=C(O)c2cc(c1ccccc1)cnc2; OC(=O)c1cncc(c 1)c2ccccc2; c1ccc(cc1)c2cc(cnc2)C(=O)O |
5-phenylpyridine-3-carboxylic acid |
697 | 0LP ZINC000095920948 |
1 | C20 H25 N O8 | InChI=1S/C20H25NO8/c1-11( 23)21-15-16(25)13(9-5-8-1 2-6-3-2-4-7-12)18(20(27)2 8)29-19(15)17(26)14(24)10 -22/h2-8,14-17,19,22,24-2 6H,9-10H2,1H3,(H,21,23)(H ,27,28)/b8-5+/t14-,15-,16 +,17+,19-/m1/s1; LRXKGKMIXXSWGY-KXNCHKOWSA-N |
CC(=O)NC1C(C(=C(OC1C(C(CO)O)O)C(=O)O)CC= Cc2ccccc2)O; CC(=O)N[C@@H]1[C@@H](O)C(=C (O[C@H]1[C@@H](O)[C@H](O)CO)C(O)=O)C/C=C /c2ccccc2; CC(=O)N[CH]1[CH](O)C(=C(O[CH] 1[CH](O)[CH](O)CO)C(O)=O)CC=Cc2ccccc2; C C(=O)NC1C(O)C(=C(OC1C(O)C(O)CO)C(O)=O)C[ C@H]=Cc2ccccc2; CC(=O)N[C@@H]1[C@H](C(=C (O[C@H]1[C@H]([C@@H](CO)O)O)C(=O)O)C/C=C /c2ccccc2)O |
5-acetamido-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-phenylprop-2-en-1-yl]-D-glycero-L-altro-non-2-enonic acid; 5-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-phenylprop-2-en-1-yl]-D-glycero-L-altro-non-2-enonic acid |
698 | 0LQ ZINC000095920838 |
2 | C32 H29 N3 O2 | InChI=1S/C32H29N3O2/c36-3 1-32(37)35(30(25-17-9-3-1 0-18-25)26-19-11-4-12-20- 26)28-22-33-21-27(28)34(3 1)29(23-13-5-1-6-14-23)24 -15-7-2-8-16-24/h1-20,27- 30,33H,21-22H2/t27-,28-/m 0/s1; YLCOBFHUORVRLI-NSOVKSMOSA-N |
O=C1C(=O)N(C4CNCC4N1C(c2ccccc2)c3ccccc3) C(c5ccccc5)c6ccccc6; c1ccc(cc1)C(c2ccccc 2)N3C4CNCC4N(C(=O)C3=O)C(c5ccccc5)c6cccc c6; O=C1N([C@H]2CNC[C@@H]2N(C(c3ccccc3)c 4ccccc4)C1=O)C(c5ccccc5)c6ccccc6; c1ccc( cc1)C(c2ccccc2)N3[C@H]4CNC[C@@H]4N(C(=O) C3=O)C(c5ccccc5)c6ccccc6; O=C1N([CH]2CNC [CH]2N(C(c3ccccc3)c4ccccc4)C1=O)C(c5cccc c5)c6ccccc6 |
(4aS,7aS)-1,4-bis(diphenylmethyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione |
699 | 0LR CHEMBL2322604 ZINC000095584120 |
2 | C22 H23 N O | InChI=1S/C22H23NO/c1-2-7- 19(8-3-1)21-12-13-23-15-2 2(21)24-16-17-10-11-18-6- 4-5-9-20(18)14-17/h1-11,1 4,21-23H,12-13,15-16H2/t2 1-,22+/m1/s1; CLTKEDPZPCYCIO-YADHBBJMSA-N |
O(Cc2cc1ccccc1cc2)C4C(c3ccccc3)CCNC4; c1 ccc(cc1)C2CCNCC2OCc3ccc4ccccc4c3; c1ccc( cc1)[C@H]2CCNC[C@@H]2OCc3ccc4ccccc4c3; C 1C[CH]([CH](CN1)OCc2ccc3ccccc3c2)c4ccccc 4; C1C[C@@H]([C@H](CN1)OCc2ccc3ccccc3c2) c4ccccc4 |
(3R,4R)-3-(naphthalen-2-ylmethoxy)-4-phenylpiperidine |
700 | 0LS CHEMBL2365206 ZINC000035967279 |
6 | C24 H25 Cl N2 | InChI=1S/C24H25ClN2/c25-2 2-11-13-24(14-12-22)27(23 -9-5-2-6-10-23)18-21-17-2 6-16-20(21)15-19-7-3-1-4- 8-19/h1-14,20-21,26H,15-1 8H2/t20-,21+/m1/s1; FCWGSUKXROLTNW-RTWAWAEBSA-N |
c1ccc(cc1)CC2CNCC2CN(c3ccccc3)c4ccc(cc4) Cl; Clc1ccc(cc1)N(C[C@@H]2CNC[C@H]2Cc3cc ccc3)c4ccccc4; Clc1ccc(cc1)N(c2ccccc2)CC 3C(CNC3)Cc4ccccc4; c1ccc(cc1)C[C@@H]2CNC [C@H]2CN(c3ccccc3)c4ccc(cc4)Cl; Clc1ccc( cc1)N(C[CH]2CNC[CH]2Cc3ccccc3)c4ccccc4 |
N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-N-phenylaniline |
701 | 0LT CHEMBL2365004 ZINC000095585360 |
2 | C27 H38 N2 O4 | InChI=1S/C27H38N2O4/c1-20 (2)29(19-24-18-28-17-23(2 4)15-21-9-6-5-7-10-21)27( 30)22-11-12-25(32-4)26(16 -22)33-14-8-13-31-3/h5-7, 9-12,16,20,23-24,28H,8,13 -15,17-19H2,1-4H3/t23-,24 +/m1/s1; PHCCFIGNVNPMML-RPWUZVMVSA-N |
COCCCOc1cc(ccc1OC)C(=O)N(C[C@@H]2CNC[C@H ]2Cc3ccccc3)C(C)C; CC(C)N(C[C@@H]1CNC[C@ H]1Cc2ccccc2)C(=O)c3ccc(c(c3)OCCCOC)OC; CC(C)N(CC1CNCC1Cc2ccccc2)C(=O)c3ccc(c(c3 )OCCCOC)OC; COCCCOc1cc(ccc1OC)C(=O)N(C[C H]2CNC[CH]2Cc3ccccc3)C(C)C; O=C(N(C(C)C) CC1C(CNC1)Cc2ccccc2)c3ccc(OC)c(OCCCOC)c3 |
N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide |
702 | 0LU ZINC000095580770 |
2 | C20 H23 N O S | InChI=1S/C20H23NOS/c22-15 (14-21-11-5-6-12-21)13-18 -16-7-1-3-9-19(16)23-20-1 0-4-2-8-17(18)20/h1-4,7-1 0,15,18,22H,5-6,11-14H2/t 15-/m0/s1; SJCVUEZFZDNDKT-HNNXBMFYSA-N |
OC(CN1CCCC1)CC3c4c(Sc2c3cccc2)cccc4; O[C @@H](CC1c2ccccc2Sc3ccccc13)CN4CCCC4; c1c cc2c(c1)C(c3ccccc3S2)CC(CN4CCCC4)O; c1cc c2c(c1)C(c3ccccc3S2)C[C@@H](CN4CCCC4)O; O[CH](CC1c2ccccc2Sc3ccccc13)CN4CCCC4 |
(2S)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan-2-ol |
703 | 0LV CHEMBL4226715 ZINC000004271744 |
4 | C11 H14 O2 | InChI=1S/C11H14O2/c1-11(2 )6-8-4-3-5-9(7-12)10(8)13 -11/h3-5,12H,6-7H2,1-2H3; LKFXMRFTJVYQMT-UHFFFAOYSA-N |
CC1(C)Cc2cccc(CO)c2O1; OCc2cccc1c2OC(C1) (C)C; CC1(Cc2cccc(c2O1)CO)C |
(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methanol |
704 | 0LW ZINC000095580771 |
1 | C20 H23 N O S | InChI=1S/C20H23NOS/c22-15 (14-21-11-5-6-12-21)13-18 -16-7-1-3-9-19(16)23-20-1 0-4-2-8-17(18)20/h1-4,7-1 0,15,18,22H,5-6,11-14H2/t 15-/m1/s1; SJCVUEZFZDNDKT-OAHLLOKOSA-N |
O[CH](C[CH]1c2ccccc2Sc3ccccc13)CN4CCCC4; OC(CN1CCCC1)CC3c4c(Sc2c3cccc2)cccc4; O[ C@H](C[C@H]1c2ccccc2Sc3ccccc13)CN4CCCC4; c1ccc2c(c1)C(c3ccccc3S2)CC(CN4CCCC4)O; c1ccc2c(c1)C(c3ccccc3S2)C[C@H](CN4CCCC4) O |
(2R)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan-2-ol |
705 | 0LX CHEMBL1760318 ZINC000071330007 |
1 | C22 H28 F2 N2 O3 | InChI=1S/C22H28F2N2O3/c1- 29-21(17-7-11-20(24)12-8- 17)14-18(22(27)26-28)4-2- 3-13-25-15-16-5-9-19(23)1 0-6-16/h5-12,18,21,25,28H ,2-4,13-15H2,1H3,(H,26,27 )/t18-,21+/m0/s1; SZPWYHRMRFNOHH-GHTZIAJQSA-N |
COC(CC(CCCCNCc1ccc(cc1)F)C(=O)NO)c2ccc(c c2)F; CO[CH](C[CH](CCCCNCc1ccc(F)cc1)C(= O)NO)c2ccc(F)cc2; CO[C@H](C[C@H](CCCCNCc 1ccc(F)cc1)C(=O)NO)c2ccc(F)cc2; Fc1ccc(c c1)CNCCCCC(C(=O)NO)CC(OC)c2ccc(F)cc2; CO [C@H](C[C@H](CCCCNCc1ccc(cc1)F)C(=O)NO)c 2ccc(cc2)F |
(2S)-6-[(4-fluorobenzyl)amino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxyhexanamide |
706 | 0LY CHEMBL594768 ZINC000003178194 |
3 | C17 H24 Br N3 O2 | InChI=1S/C17H24BrN3O2/c1- 16(2)9-13(10-17(3,4)21-16 )20-15(23)14(22)19-12-7-5 -11(18)6-8-12/h5-8,13,21H ,9-10H2,1-4H3,(H,19,22)(H ,20,23); QQRFLGRIDNNARB-UHFFFAOYSA-N |
CC1(CC(CC(N1)(C)C)NC(=O)C(=O)Nc2ccc(cc2) Br)C; CC1(C)CC(CC(C)(C)N1)NC(=O)C(=O)Nc2 ccc(Br)cc2; Brc1ccc(cc1)NC(=O)C(=O)NC2CC (NC(C)(C)C2)(C)C |
N-(4-bromophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide; NBD-557 |
707 | 0LZ ZINC000052913619 |
2 | C18 H17 Cl F N3 O2 | InChI=1S/C18H17ClFN3O2/c1 9-14-6-5-12(9-15(14)20)23 -18(25)17(24)22-10-16-13- 4-2-1-3-11(13)7-8-21-16/h 1-6,9,16,21H,7-8,10H2,(H, 22,24)(H,23,25)/t16-/m1/s 1; REQBBGSBIRNOFT-MRXNPFEDSA-N |
c1ccc2c(c1)CCNC2CNC(=O)C(=O)Nc3ccc(c(c3) F)Cl; Fc1cc(NC(=O)C(=O)NC[CH]2NCCc3ccccc 23)ccc1Cl; Fc1cc(NC(=O)C(=O)NC[C@H]2NCCc 3ccccc23)ccc1Cl; Clc1ccc(cc1F)NC(=O)C(=O )NCC3c2c(cccc2)CCN3; c1ccc2c(c1)CCN[C@@H ]2CNC(=O)C(=O)Nc3ccc(c(c3)F)Cl |
N-(4-chloro-3-fluorophenyl)-N'-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-ylmethyl]ethanediamide |
708 | 0M1 CHEMBL1645270 ZINC000066263524 |
2 | C15 H19 Cl F N3 O4 | InChI=1S/C15H19ClFN3O4/c1 -15(2)23-11(6-18)12(24-15 )7-19-13(21)14(22)20-8-3- 4-9(16)10(17)5-8/h3-5,11- 12H,6-7,18H2,1-2H3,(H,19, 21)(H,20,22)/t11-,12-/m0/ s1; KUDYRECLZBUMDK-RYUDHWBXSA-N |
CC1(O[C@H]([C@@H](O1)CNC(=O)C(=O)Nc2ccc( c(c2)F)Cl)CN)C; Clc1ccc(cc1F)NC(=O)C(=O) NCC2OC(OC2CN)(C)C; CC1(C)O[CH](CN)[CH](C NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)O1; CC1(C)O[ C@@H](CN)[C@H](CNC(=O)C(=O)Nc2ccc(Cl)c(F )c2)O1; CC1(OC(C(O1)CNC(=O)C(=O)Nc2ccc(c (c2)F)Cl)CN)C |
N-{[(4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl}-N'-(4-chloro-3-fluorophenyl)ethanediamide |
709 | 0M2 ZINC000095920583 |
2 | C19 H20 N2 O | InChI=1S/C19H20N2O/c1-13( 22)10-21-11-16-14-6-2-4-8 -18(14)20-19-9-5-3-7-15(1 9)17(16)12-21/h2-9,13,20, 22H,10-12H2,1H3/t13-/m1/s 1; KUHCFTHIRUPZQC-CYBMUJFWSA-N |
C[C@H](CN1CC2=C(C1)c3ccccc3Nc4c2cccc4)O; C[C@@H](O)CN1CC2=C(C1)c3ccccc3Nc4ccccc2 4; CC(CN1CC2=C(C1)c3ccccc3Nc4c2cccc4)O; C[CH](O)CN1CC2=C(C1)c3ccccc3Nc4ccccc24; OC(C)CN4CC2=C(c3c(Nc1ccccc12)cccc3)C4 |
(2R)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1H)-yl)propan-2-ol |
710 | 0M3 CHEMBL2322204 ZINC000043151992 |
2 | C27 H31 N3 O3 S | InChI=1S/C27H31N3O3S/c1-2 0-12-14-25(15-13-20)34(32 ,33)30-24-16-23(17-28-18- 24)27(31)29-19-26(21-8-4- 2-5-9-21)22-10-6-3-7-11-2 2/h2-15,23-24,26,28,30H,1 6-19H2,1H3,(H,29,31)/t23- ,24+/m0/s1; TUYPQRDSHLXMFM-BJKOFHAPSA-N |
O=S(=O)(NC3CC(C(=O)NCC(c1ccccc1)c2ccccc2 )CNC3)c4ccc(cc4)C; Cc1ccc(cc1)S(=O)(=O)N [C@@H]2C[C@@H](CNC2)C(=O)NCC(c3ccccc3)c4 ccccc4; Cc1ccc(cc1)[S](=O)(=O)N[C@H]2CNC [C@H](C2)C(=O)NCC(c3ccccc3)c4ccccc4; Cc1 ccc(cc1)[S](=O)(=O)N[CH]2CNC[CH](C2)C(=O )NCC(c3ccccc3)c4ccccc4; Cc1ccc(cc1)S(=O) (=O)NC2CC(CNC2)C(=O)NCC(c3ccccc3)c4ccccc 4 |
(3S,5R)-N-(2,2-diphenylethyl)-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide |
711 | 0M4 CHEMBL1645255 ZINC000052913662 |
2 | C16 H19 Cl F N3 O2 | InChI=1S/C16H19ClFN3O2/c1 7-12-4-3-11(6-13(12)18)21 -15(23)14(22)20-9-16-5-1- 2-10(16)7-19-8-16/h3-4,6, 10,19H,1-2,5,7-9H2,(H,20, 22)(H,21,23)/t10-,16+/m1/ s1; BZIHKIJDFGVAIC-HWPZZCPQSA-N |
c1cc(c(cc1NC(=O)C(=O)NCC23CCCC2CNC3)F)Cl ; Fc1cc(NC(=O)C(=O)NC[C]23CCC[CH]2CNC3)c cc1Cl; Fc1cc(NC(=O)C(=O)NC[C@@]23CCC[C@@ H]2CNC3)ccc1Cl; Clc1ccc(cc1F)NC(=O)C(=O) NCC32CCCC3CNC2; c1cc(c(cc1NC(=O)C(=O)NC[ C@@]23CCC[C@@H]2CNC3)F)Cl |
N-(4-chloro-3-fluorophenyl)-N'-[(3aS,6aS)-hexahydrocyclopenta[c]pyrrol-3a(1H)-ylmethyl]ethanediamide |
712 | 0M5 | 2 | C16 H19 Cl F N3 O2 | InChI=1S/C16H19ClFN3O2/c1 7-13-4-1-11(7-14(13)18)20 -16(23)15(22)19-8-10-5-6- 21(9-10)12-2-3-12/h1,4,7, 10,12H,2-3,5-6,8-9H2,(H,1 9,22)(H,20,23)/t10-/m1/s1; WJMIBQNZONFNCE-SNVBAGLBSA-N |
c1cc(c(cc1NC(=O)C(=O)NC[C@H]2CCN(C2)C3CC 3)F)Cl; Fc1cc(NC(=O)C(=O)NC[CH]2CCN(C2)C 3CC3)ccc1Cl; c1cc(c(cc1NC(=O)C(=O)NCC2CC N(C2)C3CC3)F)Cl; Clc1ccc(cc1F)NC(=O)C(=O )NCC3CCN(C2CC2)C3; Fc1cc(NC(=O)C(=O)NC[C @H]2CCN(C2)C3CC3)ccc1Cl |
N-(4-chloro-3-fluorophenyl)-N'-{[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl}ethanediamide |
713 | 0M6 ZINC000024805099 |
1 | C17 H27 N3 O3 S | InChI=1S/C17H27N3O3S/c1-1 2(2)10-15(16(23)18-14(11- 22)8-9-21)20-17(24)19-13- 6-4-3-5-7-13/h3-7,12,14-1 5,21-22H,8-11H2,1-2H3,(H, 18,23)(H2,19,20,24)/t14-, 15-/m0/s1; OXLJDYBAHYSQNA-GJZGRUSLSA-N |
CC(C)C[C@@H](C(=O)N[C@@H](CCO)CO)NC(=S)N c1ccccc1; S=C(Nc1ccccc1)NC(C(=O)NC(CCO)C O)CC(C)C; CC(C)C[CH](NC(=S)Nc1ccccc1)C(= O)N[CH](CO)CCO; CC(C)C[C@H](NC(=S)Nc1ccc cc1)C(=O)N[C@H](CO)CCO; CC(C)CC(C(=O)NC( CCO)CO)NC(=S)Nc1ccccc1 |
N-[(2S)-1,4-dihydroxybutan-2-yl]-N~2~-(phenylcarbamothioyl)-L-leucinamide; SNJ-1715, bound form |
714 | 0M7 CHEMBL409012 ZINC000029061035 |
1 | C7 H19 N O6 P2 | InChI=1S/C7H19NO6P2/c1-2- 3-4-5-8-6-7(15(9,10)11)16 (12,13)14/h7-8H,2-6H2,1H3 ,(H2,9,10,11)(H2,12,13,14 ); YDYMUJPNPOBLGS-UHFFFAOYSA-N |
CCCCCNCC(P(=O)(O)O)P(=O)(O)O; O=P(O)(O)C (CNCCCCC)P(=O)(O)O; CCCCCNCC([P](O)(O)=O )[P](O)(O)=O |
[2-(pentylamino)ethane-1,1-diyl]bis(phosphonic acid) |
715 | 0M8 CHEMBL261473 ZINC000036176055 |
1 | C9 H23 N O6 P2 | InChI=1S/C9H23NO6P2/c1-2- 3-4-5-6-7-10-8-9(17(11,12 )13)18(14,15)16/h9-10H,2- 8H2,1H3,(H2,11,12,13)(H2, 14,15,16); WRMHTOUCTOHPIY-UHFFFAOYSA-N |
CCCCCCCNCC(P(=O)(O)O)P(=O)(O)O; CCCCCCCN CC([P](O)(O)=O)[P](O)(O)=O; O=P(O)(O)C(C NCCCCCCC)P(=O)(O)O |
[2-(heptylamino)ethane-1,1-diyl]bis(phosphonic acid) |
716 | 0M9 CHEMBL408745 ZINC000029061589 |
3 | C5 H15 N O6 P2 | InChI=1S/C5H15NO6P2/c1-2- 3-6-4-5(13(7,8)9)14(10,11 )12/h5-6H,2-4H2,1H3,(H2,7 ,8,9)(H2,10,11,12); YFFJUBPLIKXHAO-UHFFFAOYSA-N |
O=P(O)(O)C(CNCCC)P(=O)(O)O; CCCNCC([P](O )(O)=O)[P](O)(O)=O; CCCNCC(P(=O)(O)O)P(= O)(O)O |
[2-(propylamino)ethane-1,1-diyl]bis(phosphonic acid) |
717 | 0MA ZINC000038965466 |
1 | C30 H46 O4 | InChI=1S/C30H46O4/c1-25(2 )12-14-30(24(33)34)15-13- 28(6)18(19(30)16-25)8-9-2 2-27(5)17-20(31)23(32)26( 3,4)21(27)10-11-29(22,28) 7/h8,12,14,19-23,31-32H,9 -11,13,15-17H2,1-7H3,(H,3 3,34)/t19-,20+,21-,22+,23 -,27-,28+,29+,30-/m0/s1; WZHVXLHLQLNEQU-LLICELPBSA-N |
CC1(C[C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@] 2(C=C1)C(=O)O)C)(CC[C@@H]5[C@@]4(C[C@H]( [C@@H](C5(C)C)O)O)C)C)C; CC1(C)C[CH]2C3= CC[CH]4[C]5(C)C[CH](O)[CH](O)C(C)(C)[CH] 5CC[C]4(C)[C]3(C)CC[C]2(C=C1)C(O)=O; CC1 (C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O )[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3( C)CC[C@]2(C=C1)C(O)=O; O=C(O)C54C=CC(C)( C)CC5C3=CCC1C(CCC2C1(C)CC(O)C(O)C2(C)C)( C)C3(C)CC4; CC1(CC2C3=CCC4C(C3(CCC2(C=C1 )C(=O)O)C)(CCC5C4(CC(C(C5(C)C)O)O)C)C)C |
maslinic acid; (2beta,3beta,5beta,18alpha)-2,3-dihydroxyoleana-12,21-dien-28-oic acid |
718 | 0MB ZINC000000066264 |
4 | C13 H16 N4 S | InChI=1S/C13H16N4S/c1-2-5 -11(6-3-1)12-15-13(18-16- 12)17-9-4-7-14-8-10-17/h1 -3,5-6,14H,4,7-10H2; IENGAZSTLAONAR-UHFFFAOYSA-N |
n1c(snc1c2ccccc2)N3CCCNCC3; c1ccc(cc1)c2 nc(sn2)N3CCCNCC3; C1CNCCN(C1)c2snc(n2)c3 ccccc3 |
1-(3-PHENYL-1,2,4-THIADIAZOL-5-YL)-1,4-DIAZEPANE |
719 | 0MC CHEMBL2059033 ZINC000084688457 |
2 | C35 H45 N O10 | InChI=1S/C35H45NO10/c1-4- 25-11-5-7-18-35(25,42)32( 39)33(40)36-19-8-6-13-27( 36)34(41)46-28(24-10-9-12 -26(21-24)45-22-31(37)38) 16-14-23-15-17-29(43-2)30 (20-23)44-3/h9-10,12,15,1 7,20-21,25,27-28,42H,4-8, 11,13-14,16,18-19,22H2,1- 3H3,(H,37,38)/t25-,27+,28 -,35+/m1/s1; JLRDMSUQFUWACS-XACWCOMZSA-N |
O=C(C(=O)C1(O)CCCCC1CC)N4C(C(=O)OC(c2ccc c(OCC(=O)O)c2)CCc3ccc(OC)c(OC)c3)CCCC4; CC[C@@H]1CCCC[C@]1(C(=O)C(=O)N2CCCC[C@H] 2C(=O)O[C@H](CCc3ccc(c(c3)OC)OC)c4cccc(c 4)OCC(=O)O)O; CCC1CCCCC1(C(=O)C(=O)N2CCC CC2C(=O)OC(CCc3ccc(c(c3)OC)OC)c4cccc(c4) OCC(=O)O)O; CC[C@@H]1CCCC[C@@]1(O)C(=O)C (=O)N2CCCC[C@H]2C(=O)O[C@H](CCc3ccc(OC)c (OC)c3)c4cccc(OCC(O)=O)c4; CC[CH]1CCCC[C ]1(O)C(=O)C(=O)N2CCCC[CH]2C(=O)O[CH](CCc 3ccc(OC)c(OC)c3)c4cccc(OCC(O)=O)c4 |
{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1S,2R)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid |
720 | 0MD CHEMBL2059034 ZINC000084672405 |
2 | C35 H45 N O10 | InChI=1S/C35H45NO10/c1-4- 25-11-5-7-18-35(25,42)32( 39)33(40)36-19-8-6-13-27( 36)34(41)46-28(24-10-9-12 -26(21-24)45-22-31(37)38) 16-14-23-15-17-29(43-2)30 (20-23)44-3/h9-10,12,15,1 7,20-21,25,27-28,42H,4-8, 11,13-14,16,18-19,22H2,1- 3H3,(H,37,38)/t25-,27-,28 +,35+/m0/s1; JLRDMSUQFUWACS-RORDBKJESA-N |
O=C(C(=O)C1(O)CCCCC1CC)N4C(C(=O)OC(c2ccc c(OCC(=O)O)c2)CCc3ccc(OC)c(OC)c3)CCCC4; CC[C@H]1CCCC[C@@]1(C(=O)C(=O)N2CCCC[C@H] 2C(=O)O[C@H](CCc3ccc(c(c3)OC)OC)c4cccc(c 4)OCC(=O)O)O; CCC1CCCCC1(C(=O)C(=O)N2CCC CC2C(=O)OC(CCc3ccc(c(c3)OC)OC)c4cccc(c4) OCC(=O)O)O; CC[CH]1CCCC[C]1(O)C(=O)C(=O) N2CCCC[CH]2C(=O)O[CH](CCc3ccc(OC)c(OC)c3 )c4cccc(OCC(O)=O)c4; CC[C@H]1CCCC[C@]1(O )C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc3c cc(OC)c(OC)c3)c4cccc(OCC(O)=O)c4 |
{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1R,2S)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid |
721 | 0ME ZINC000095585598 |
2 | C20 H22 N2 O2 | InChI=1S/C20H22N2O2/c23-2 0(14-6-5-11-21-12-14)22-1 3-17-15-7-1-3-9-18(15)24- 19-10-4-2-8-16(17)19/h1-4 ,7-10,14,17,21H,5-6,11-13 H2,(H,22,23)/t14-/m0/s1; WUFJDXQJUMCLAA-AWEZNQCLSA-N |
c1ccc2c(c1)C(c3ccccc3O2)CNC(=O)[C@H]4CCC NC4; O=C(NCC1c2ccccc2Oc3ccccc13)[C@H]4CC CNC4; O=C(NCC1c2ccccc2Oc3ccccc13)[CH]4CC CNC4; c1ccc2c(c1)C(c3ccccc3O2)CNC(=O)C4C CCNC4; O=C(NCC2c3c(Oc1c2cccc1)cccc3)C4CC CNC4 |
(3S)-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide |
722 | 0MF ZINC000098207831 |
4 | C27 H24 Cl N5 O7 | InChI=1S/C27H24ClN5O7/c1- 16-24(25(30-40-16)17-6-3- 4-7-22(17)38-2)27(35)32-1 1-9-31(10-12-32)20-15-19( 21(33(36)37)14-18(20)28)2 9-26(34)23-8-5-13-39-23/h 3-8,13-15H,9-12H2,1-2H3,( H,29,34); SFVFADOVSFCYBD-UHFFFAOYSA-N |
COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc( NC(=O)c5occc5)c(cc4Cl)[N+]([O-])=O; Cc1c (c(no1)c2ccccc2OC)C(=O)N3CCN(CC3)c4cc(c( cc4Cl)[N+](=O)[O-])NC(=O)c5ccco5 |
N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]furan-2-carboxamide |
723 | 0MG | 0 | C7 H15 N4 O3 | InChI=1S/C7H14N4O3/c8-4(5 (12)6(13)14)2-1-3-11-7(9) 10/h4H,1-3,8H2,(H,13,14)( H4,9,10,11)/p+1/t4-/m0/s1; AUQVKRMFIITHQU-BYPYZUCNSA-O |
N[C@@H](CCCNC(N)=[NH2+])C(=O)C(O)=O; C(C [C@@H](C(=O)C(=O)O)N)CNC(=[NH2+])N; O=C( C(=O)O)C(N)CCCNC(=[NH2+])\N; N[CH](CCCNC (N)=[NH2+])C(=O)C(O)=O; C(CC(C(=O)C(=O)O )N)CNC(=[NH2+])N |
amino{[(4S)-4-amino-5-carboxy-5-oxopentyl]amino}methaniminium |
724 | 0MH ZINC000098207833 |
4 | C27 H24 Cl N5 O6 S | InChI=1S/C27H24ClN5O6S/c1 -16-24(25(30-39-16)17-6-3 -4-7-22(17)38-2)27(35)32- 11-9-31(10-12-32)20-15-19 (21(33(36)37)14-18(20)28) 29-26(34)23-8-5-13-40-23/ h3-8,13-15H,9-12H2,1-2H3, (H,29,34); HDEDVIXSWBFUIT-UHFFFAOYSA-N |
Cc1c(c(no1)c2ccccc2OC)C(=O)N3CCN(CC3)c4c c(c(cc4Cl)[N+](=O)[O-])NC(=O)c5cccs5; CO c1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc(NC (=O)c5sccc5)c(cc4Cl)[N+]([O-])=O |
N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]thiophene-2-carboxamide |
725 | 0MI | 2 | C10 H14 N5 O4 | InChI=1S/C10H14N5O4/c1-5- 4-15(10(18)13-9(5)17)8-2- 6(16)7(19-8)3-12-14-11/h4 ,6-8,11,16H,2-3H2,1H3,(H, 13,17,18)/t6-,7+,8+/m0/s1; WPGIPVMLNBRRLK-XLPZGREQSA-N |
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CN=[N]=N)O; CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2 )CN=[N]=N)O; CC1=CN([CH]2C[CH](O)[CH](CN =[N]=N)O2)C(=O)NC1=O; CC1=CN([C@H]2C[C@H ](O)[C@@H](CN=[N]=N)O2)C(=O)NC1=O |
1-[(2~{R},4~{S},5~{R})-5-[[(azanylidene-$l^{4}-azanylidene)amino]methyl]-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione |
726 | 0MJ CHEMBL2322208 ZINC000036520222 |
2 | C27 H29 N3 O4 S | InChI=1S/C27H29N3O4S/c1-1 8-10-12-21(13-11-18)35(32 ,33)30-20-14-19(15-28-16- 20)27(31)29-17-24-22-6-2- 4-8-25(22)34-26-9-5-3-7-2 3(24)26/h2-13,19-20,24,28 ,30H,14-17H2,1H3,(H,29,31 )/t19-,20+/m0/s1; SOEKUZSTSXYGKH-VQTJNVASSA-N |
Cc1ccc(cc1)[S](=O)(=O)N[C@H]2CNC[C@H](C2 )C(=O)NC[C@H]3c4ccccc4Oc5ccccc35; O=S(=O )(c1ccc(cc1)C)NC5CC(C(=O)NCC3c4c(Oc2c3cc cc2)cccc4)CNC5; Cc1ccc(cc1)[S](=O)(=O)N[ CH]2CNC[CH](C2)C(=O)NC[CH]3c4ccccc4Oc5cc ccc35; Cc1ccc(cc1)S(=O)(=O)N[C@@H]2C[C@@ H](CNC2)C(=O)NCC3c4ccccc4Oc5c3cccc5; Cc1 ccc(cc1)S(=O)(=O)NC2CC(CNC2)C(=O)NCC3c4c cccc4Oc5c3cccc5 |
(3S,5R)-5-{[(4-methylphenyl)sulfonyl]amino}-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide |
727 | 0MK ZINC000004521829 |
18 | C5 H10 O5 | InChI=1S/C5H10O5/c6-2-1-1 0-5(9)4(8)3(2)7/h2-9H,1H2 /t2-,3-,4-,5-/m0/s1; SRBFZHDQGSBBOR-FCAWWPLPSA-N |
C1C(C(C(C(O1)O)O)O)O; C1[C@@H]([C@@H]([C @@H]([C@H](O1)O)O)O)O; O[CH]1CO[CH](O)[C H](O)[CH]1O; C1(O)C(O)C(O)C(CO1)O; O[C@H ]1CO[C@H](O)[C@@H](O)[C@H]1O |
beta-L-ribopyranose; beta-L-ribose; L-ribose; ribose; L-ribopyranose |
728 | 0ML ZINC000098207834 |
0 | C11 H15 I N2 O2 | InChI=1S/C11H15IN2O2/c1-7 (13)10(15)11(16)14-6-8-2- 4-9(12)5-3-8/h2-5,7,10,15 H,6,13H2,1H3,(H,14,16)/t7 -,10-/m0/s1; RZRIEDDODBQONL-XVKPBYJWSA-N |
C[CH](N)[CH](O)C(=O)NCc1ccc(I)cc1; C[C@H ](N)[C@H](O)C(=O)NCc1ccc(I)cc1; CC(C(C(= O)NCc1ccc(cc1)I)O)N; Ic1ccc(cc1)CNC(=O)C (O)C(N)C; C[C@@H]([C@@H](C(=O)NCc1ccc(cc 1)I)O)N |
(2S,3S)-3-amino-2-hydroxy-N-(4-iodobenzyl)butanamide |
729 | 0MM ZINC000098207835 |
4 | C20 H17 Cl2 N5 O4 | InChI=1S/C20H17Cl2N5O4/c1 -12-17(18(24-31-12)14-3-2 -6-23-19(14)22)20(28)26-9 -7-25(8-10-26)16-5-4-13(2 7(29)30)11-15(16)21/h2-6, 11H,7-10H2,1H3; OVZFTYKFOMVVNQ-UHFFFAOYSA-N |
Cc1onc(c2cccnc2Cl)c1C(=O)N3CCN(CC3)c4ccc (cc4Cl)[N+]([O-])=O; Cc1c(c(no1)c2cccnc2 Cl)C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+](=O)[O -]; [O-][N+](=O)c1ccc(c(Cl)c1)N4CCN(C(=O )c3c(onc3c2c(Cl)nccc2)C)CC4 |
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-chloropyridin-3-yl)-5-methyl-1,2-oxazol-4-yl]methanone |
730 | 0MN CHEMBL2164318 |
1 | C22 H18 N2 O3 S | InChI=1S/C22H18N2O3S/c1-2 6-17-5-4-6-18(13-17)27-14 -21(25)23-16-11-9-15(10-1 2-16)22-24-19-7-2-3-8-20( 19)28-22/h2-13H,14H2,1H3, (H,23,25); FYJKPCFYYJGKDO-UHFFFAOYSA-N |
COc1cccc(c1)OCC(=O)Nc2ccc(cc2)c3nc4ccccc 4s3; COc1cccc(OCC(=O)Nc2ccc(cc2)c3sc4ccc cc4n3)c1; O=C(Nc3ccc(c1nc2ccccc2s1)cc3)C Oc4cccc(OC)c4 |
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenoxy)acetamide |
731 | 0MO CHEMBL1229585 DB06842 ZINC000002011308 |
3 | C15 H22 N2 O3 | InChI=1S/C15H22N2O3/c1-3- 4-7-20-14-9-11(5-6-13(14) 19-2)8-12-10-16-15(18)17- 12/h5-6,9,12H,3-4,7-8,10H 2,1-2H3,(H2,16,17,18)/t12 -/m1/s1; PDMUULPVBYQBBK-GFCCVEGCSA-N |
CCCCOc1cc(C[CH]2CNC(=O)N2)ccc1OC; CCCCOc 1cc(C[C@@H]2CNC(=O)N2)ccc1OC; O=C1NCC(N1 )Cc2cc(OCCCC)c(OC)cc2; CCCCOc1cc(ccc1OC) CC2CNC(=O)N2; CCCCOc1cc(ccc1OC)C[C@@H]2C NC(=O)N2 |
(4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one; 4-(3-butoxy-4-methoxyphenyl)methyl-2-imidazolidone |
732 | 0MP CHEMBL2030997 ZINC000084671119 |
1 | C28 H38 F N3 O3 | InChI=1S/C28H38FN3O3/c1-1 8(33)32-23(13-19-6-8-21(2 9)9-7-19)25(34)17-30-24-1 5-28(10-5-11-28)35-26-22( 24)12-20(16-31-26)14-27(2 ,3)4/h6-9,12,16,23-25,30, 34H,5,10-11,13-15,17H2,1- 4H3,(H,32,33)/t23-,24-,25 +/m0/s1; FBJQDUYQPYABBR-CCDWMCETSA-N |
CC(=O)N[CH](Cc1ccc(F)cc1)[CH](O)CN[CH]2C C3(CCC3)Oc4ncc(CC(C)(C)C)cc24; CC(=O)NC( Cc1ccc(cc1)F)C(CNC2CC3(CCC3)Oc4c2cc(cn4) CC(C)(C)C)O; CC(=O)N[C@@H](Cc1ccc(cc1)F) [C@@H](CN[C@H]2CC3(CCC3)Oc4c2cc(cn4)CC(C )(C)C)O; CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H ](O)CN[C@H]2CC3(CCC3)Oc4ncc(CC(C)(C)C)cc 24 |
N-((2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-((6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl)amino)butan-2-yl)acetamide |
733 | 0MQ CHEMBL261432 ZINC000001535344 |
1 | C8 H19 N O6 P2 | InChI=1S/C8H19NO6P2/c10-1 6(11,12)8(17(13,14)15)6-9 -7-4-2-1-3-5-7/h7-9H,1-6H 2,(H2,10,11,12)(H2,13,14, 15); OAHUDYBQKIUBMC-UHFFFAOYSA-N |
O[P](O)(=O)C(CNC1CCCCC1)[P](O)(O)=O; C1C CC(CC1)NCC(P(=O)(O)O)P(=O)(O)O |
[2-(cyclohexylamino)ethane-1,1-diyl]bisphosphonic acid |
734 | 0MR ZINC000098207836 |
4 | C28 H25 Cl N6 O6 | InChI=1S/C28H25ClN6O6/c1- 17-25(26(32-41-17)18-7-3- 4-9-24(18)40-2)28(37)34-1 3-11-33(12-14-34)22-16-21 (23(35(38)39)15-19(22)29) 31-27(36)20-8-5-6-10-30-2 0/h3-10,15-16H,11-14H2,1- 2H3,(H,31,36); QSXDDWUUADOGGK-UHFFFAOYSA-N |
Cc1c(c(no1)c2ccccc2OC)C(=O)N3CCN(CC3)c4c c(c(cc4Cl)[N+](=O)[O-])NC(=O)c5ccccn5; C Oc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc(N C(=O)c5ccccn5)c(cc4Cl)[N+]([O-])=O |
N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]pyridine-2-carboxamide |
735 | 0MS ZINC000095921086 |
4 | C21 H20 Br Cl N4 O2 | InChI=1S/C21H20BrClN4O2/c 1-13-11-15(22)12-24-20(13 )26-7-9-27(10-8-26)21(28) 18-14(2)29-25-19(18)16-5- 3-4-6-17(16)23/h3-6,11-12 H,7-10H2,1-2H3; FJRSKYVUWHZUJT-UHFFFAOYSA-N |
Cc1cc(cnc1N2CCN(CC2)C(=O)c3c(onc3c4ccccc 4Cl)C)Br; Cc1onc(c2ccccc2Cl)c1C(=O)N3CCN (CC3)c4ncc(Br)cc4C |
[4-(5-bromanyl-3-methyl-pyridin-2-yl)piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone |
736 | 0MT ZINC000002745892 |
1 | C24 H16 N4 O5 | InChI=1S/C24H16N4O5/c29-2 3-21-19(20(25-26-21)14-4- 2-1-3-5-14)22(15-6-12-18( 13-7-15)28(32)33)27(23)17 -10-8-16(9-11-17)24(30)31 /h1-13,22H,(H,25,26)(H,30 ,31)/t22-/m1/s1; FAPWESYGTXHTQV-JOCHJYFZSA-N |
OC(=O)c1ccc(cc1)N2[CH](c3ccc(cc3)[N+]([O -])=O)c4c([nH]nc4c5ccccc5)C2=O; OC(=O)c1 ccc(cc1)N2[C@H](c3ccc(cc3)[N+]([O-])=O)c 4c([nH]nc4c5ccccc5)C2=O; c1ccc(cc1)c2c3c ([nH]n2)C(=O)N(C3c4ccc(cc4)[N+](=O)[O-]) c5ccc(cc5)C(=O)O; c1ccc(cc1)c2c3c([nH]n2 )C(=O)N([C@@H]3c4ccc(cc4)[N+](=O)[O-])c5 ccc(cc5)C(=O)O |
4-[(4R)-4-(4-nitrophenyl)-6-oxidanylidene-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid |
737 | 0MU | 1 | C16 H23 N3 O8 S | InChI=1S/C16H23N3O8S/c1-8 (21)27-6-9-7-28-14(19-13( 9)16(25)26)11(5-20)18-12( 22)4-2-3-10(17)15(23)24/h 5,9-11,14H,2-4,6-7,17H2,1 H3,(H,18,22)(H,23,24)(H,2 5,26)/t9-,10+,11+,14+/m0/ s1; KPDUYBJZYVMEKK-ICUOPCATSA-N |
CC(=O)OCC1CS[C@@H](N=C1C(=O)O)[C@@H](C=O )NC(=O)CCC[C@H](C(=O)O)N; CC(=O)OC[CH]1C S[CH](N=C1C(O)=O)[CH](NC(=O)CCC[CH](N)C( O)=O)C=O; CC(=O)OC[C@H]1CS[C@@H](N=C1C(O )=O)[C@H](NC(=O)CCC[C@@H](N)C(O)=O)C=O; CC(=O)OCC1CSC(N=C1C(=O)O)C(C=O)NC(=O)CCC C(C(=O)O)N |
(2R)-5-(acetyloxymethyl)-2-[(1R)-1-[[(5R)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexanoyl]amino]-2-oxidanylidene-ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid; CEPHALOSPORIN C, bound form |
738 | 0MV CHEMBL479914 ZINC000013462690 |
2 | C18 H15 N3 O2 | InChI=1S/C18H15N3O2/c22-1 7-13-6-2-4-8-15(13)20-18( 23)16(21-17)9-11-10-19-14 -7-3-1-5-12(11)14/h1-8,10 ,16,19H,9H2,(H,20,23)(H,2 1,22)/t16-/m0/s1; AQDZAHJUWYRHGM-INIZCTEOSA-N |
c1ccc2c(c1)c(c[nH]2)CC3C(=O)Nc4ccccc4C(= O)N3; O=C1Nc2ccccc2C(=O)N[CH]1Cc3c[nH]c4 ccccc34; O=C1Nc2ccccc2C(=O)N[C@H]1Cc3c[n H]c4ccccc34; O=C2c1c(cccc1)NC(=O)C(N2)Cc 4c3ccccc3nc4; c1ccc2c(c1)c(c[nH]2)C[C@H] 3C(=O)Nc4ccccc4C(=O)N3 |
(3S)-3-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione |
739 | 0MW CHEMBL259192 ZINC000029060918 |
1 | C8 H21 N O6 P2 | InChI=1S/C8H21NO6P2/c1-2- 3-4-5-6-9-7-8(16(10,11)12 )17(13,14)15/h8-9H,2-7H2, 1H3,(H2,10,11,12)(H2,13,1 4,15); QDLXIUDMSHZYCG-UHFFFAOYSA-N |
CCCCCCNCC([P](O)(O)=O)[P](O)(O)=O; O=P(O )(O)C(CNCCCCCC)P(=O)(O)O; CCCCCCNCC(P(=O )(O)O)P(=O)(O)O |
[2-(hexylamino)ethane-1,1-diyl]bis(phosphonic acid) |
740 | 0MX ZINC000095920710 |
1 | C24 H17 Cl N4 O4 S | InChI=1S/C24H17ClN4O4S/c2 5-17-3-1-4-19(14-17)34(31 ,32)29-18-9-6-15(7-10-18) 16-8-11-21-20(13-16)23(28 -27-21)26-24(30)22-5-2-12 -33-22/h1-14,29H,(H2,26,2 7,28,30); LBIIPAPYSBCHHH-UHFFFAOYSA-N |
Clc1cccc(c1)[S](=O)(=O)Nc2ccc(cc2)c3ccc4 [nH]nc(NC(=O)c5occc5)c4c3; O=C(Nc3nnc4cc c(c2ccc(NS(=O)(=O)c1cccc(Cl)c1)cc2)cc34) c5occc5; c1cc(cc(c1)Cl)S(=O)(=O)Nc2ccc(c c2)c3ccc4c(c3)c(n[nH]4)NC(=O)c5ccco5 |
N-[5-(4-{[(3-chlorophenyl)sulfonyl]amino}phenyl)-1H-indazol-3-yl]furan-2-carboxamide |
741 | 0MY ZINC000095920709 |
1 | C19 H15 Cl N4 O2 S | InChI=1S/C19H15ClN4O2S/c2 0-14-2-1-3-16(11-14)27(25 ,26)24-15-7-4-12(5-8-15)1 3-6-9-18-17(10-13)19(21)2 3-22-18/h1-11,24H,(H3,21, 22,23); AZLVHYHHBLHABI-UHFFFAOYSA-N |
Nc1n[nH]c2ccc(cc12)c3ccc(N[S](=O)(=O)c4c ccc(Cl)c4)cc3; Clc1cccc(c1)S(=O)(=O)Nc4c cc(c2cc3c(cc2)nnc3N)cc4; c1cc(cc(c1)Cl)S (=O)(=O)Nc2ccc(cc2)c3ccc4c(c3)c(n[nH]4)N |
N-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-chlorobenzenesulfonamide |
742 | 0MZ | 1 | C19 H15 F3 N4 O3 S | InChI=1S/C19H15F3N4O3S/c2 0-19(21,22)12-5-3-6-13(8- 12)24-16(28)9-15-17(29)25 -18(30-15)26-23-10-11-4-1 -2-7-14(11)27/h1-8,10,15, 27H,9H2,(H,24,28)(H,25,26 ,29)/b23-10+/t15-/m0/s1; OBVIGUGYWMTZGZ-MQEPLNOPSA-N |
OC1=NC(S[CH]1CC(=O)Nc2cccc(c2)C(F)(F)F)= NN=Cc3ccccc3O; O=C(Nc1cc(ccc1)C(F)(F)F)C C2SC(/N=C2O)=N\N=C\c3ccccc3O; c1ccc(c(c1 )/C=N/N=C\2/N=C([C@@H](S2)CC(=O)Nc3cccc( c3)C(F)(F)F)O)O; c1ccc(c(c1)C=NN=C2N=C(C (S2)CC(=O)Nc3cccc(c3)C(F)(F)F)O)O; OC1=N \C(S[C@H]1CC(=O)Nc2cccc(c2)C(F)(F)F)=N\N =C\c3ccccc3O |
2-{(2Z,5S)-4-hydroxy-2-[(2E)-(2-hydroxybenzylidene)hydrazinylidene]-2,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide |
743 | 0N0 CHEMBL2322207 ZINC000095584308 |
2 | C32 H39 N3 O5 S | InChI=1S/C32H39N3O5S/c1-2 3-13-15-26(16-14-23)41(37 ,38)35-25-19-24(20-33-21- 25)31(36)34-22-32(17-7-8- 18-39-2)27-9-3-5-11-29(27 )40-30-12-6-4-10-28(30)32 /h3-6,9-16,24-25,33,35H,7 -8,17-22H2,1-2H3,(H,34,36 )/t24-,25+/m0/s1; LBPUIWQYAGTBDC-LOSJGSFVSA-N |
O=S(=O)(c1ccc(cc1)C)NC5CC(C(=O)NCC3(c4c( Oc2c3cccc2)cccc4)CCCCOC)CNC5; Cc1ccc(cc1 )S(=O)(=O)NC2CC(CNC2)C(=O)NCC3(c4ccccc4O c5c3cccc5)CCCCOC; COCCCC[C@]1(CNC(=O)[C@ @H]2CNC[C@@H](C2)N[S](=O)(=O)c3ccc(C)cc3 )c4ccccc4Oc5ccccc15; Cc1ccc(cc1)S(=O)(=O )N[C@@H]2C[C@@H](CNC2)C(=O)NCC3(c4ccccc4 Oc5c3cccc5)CCCCOC; COCCCC[C]1(CNC(=O)[CH ]2CNC[CH](C2)N[S](=O)(=O)c3ccc(C)cc3)c4c cccc4Oc5ccccc15 |
(3S,5R)-N-{[9-(4-methoxybutyl)-9H-xanthen-9-yl]methyl}-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide |
744 | 0N1 CHEMBL2047045 ZINC000084653701 |
1 | C34 H41 N3 O4 | InChI=1S/C34H41N3O4/c1-23 (2)27-13-9-10-25(18-27)20 -35-21-32(38)31-22-41-15- 8-7-14-30(26-11-5-4-6-12- 26)36-33(39)28-16-24(3)17 -29(19-28)34(40)37-31/h4- 13,16-19,23,30-32,35,38H, 14-15,20-22H2,1-3H3,(H,36 ,39)(H,37,40)/b8-7+/t30-, 31+,32-/m1/s1; BEGCWPHKTGGGNN-HOQOQLLYSA-N |
CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC/C=C/C [C@@H](NC(=O)c3cc(C)cc(c3)C(=O)N2)c4cccc c4)c1; O=C2c4cc(C(=O)NC(COCC=CCC(c1ccccc 1)N2)C(O)CNCc3cccc(c3)C(C)C)cc(c4)C; Cc1 cc2cc(c1)C(=O)NC(COCC=CCC(NC2=O)c3ccccc3 )C(CNCc4cccc(c4)C(C)C)O; Cc1cc2cc(c1)C(= O)N[C@@H](COC/C=C/C[C@@H](NC2=O)c3ccccc3 )[C@@H](CNCc4cccc(c4)C(C)C)O; CC(C)c1ccc c(CNC[CH](O)[CH]2COCC=CC[CH](NC(=O)c3cc( C)cc(c3)C(=O)N2)c4ccccc4)c1 |
(4S,8E,11R)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione |
745 | 0N2 ZINC000098207837 |
1 | C16 H27 N3 O13 P2 | InChI=1S/C16H27N3O13P2/c1 -7-5-19(16(23)18-15(7)22) 12-4-10(20)11(30-12)6-28- 33(24,25)32-34(26,27)31-1 3-3-9(17)14(21)8(2)29-13/ h5,8-14,20-21H,3-4,6,17H2 ,1-2H3,(H,24,25)(H,26,27) (H,18,22,23)/t8-,9+,10+,1 1-,12-,13-,14+/m1/s1; CEQVCLWWGAYCPR-RIBQXPMZSA-N |
CC1C(C(CC(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC( O2)N3C=C(C(=O)NC3=O)C)O)N)O; O=C1C(=CN(C (=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC( C(O)C(N)C3)C)O)O)C; C[C@@H]1[C@@H]([C@H] (C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C @H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)N)O; C[CH]1O[CH](C[CH](N)[CH]1O)O[P](O)(=O)O [P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C (=O)NC3=O; C[C@H]1O[C@@H](C[C@H](N)[C@H] 1O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]( C[C@@H]2O)N3C=C(C)C(=O)NC3=O |
(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate |
746 | 0N3 ZINC000205324584 |
3 | C9 H12 B N O6 S | InChI=1S/C9H12BNO6S/c12-9 (13)8-3-1-2-7(4-8)5-18(16 ,17)11-6-10(14)15/h1-4,11 ,14-15H,5-6H2,(H,12,13); AHCSCYIPIIBZTG-UHFFFAOYSA-N |
O=S(=O)(NCB(O)O)Cc1cccc(c1)C(=O)O; B(CNS (=O)(=O)Cc1cccc(c1)C(=O)O)(O)O; OB(O)CN[ S](=O)(=O)Cc1cccc(c1)C(O)=O |
3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid |
747 | 0N4 CHEMBL3613795 ZINC000205326965 |
2 | C8 H10 B N5 O4 S | InChI=1S/C8H10BN5O4S/c15- 9(16)5-10-19(17,18)7-3-1- 6(2-4-7)8-11-13-14-12-8/h 1-4,10,15-16H,5H2,(H,11,1 2,13,14); SHNAIZGISNDQJQ-UHFFFAOYSA-N |
B(CNS(=O)(=O)c1ccc(cc1)c2[nH]nnn2)(O)O; O=S(=O)(c2ccc(c1nnnn1)cc2)NCB(O)O; OB(O) CN[S](=O)(=O)c1ccc(cc1)c2[nH]nnn2 |
[({[4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid |
748 | 0N5 CHEMBL3343033 ZINC000095921313 |
1 | C22 H18 N4 O3 | InChI=1S/C22H18N4O3/c1-29 -20-11-17-18(12-19(20)27) 23-13-24-21(17)25-15-7-9- 16(10-8-15)26-22(28)14-5- 3-2-4-6-14/h2-13,27H,1H3, (H,26,28)(H,23,24,25); FRAOYGZBTRQIIP-UHFFFAOYSA-N |
COc1cc2c(cc1O)ncnc2Nc3ccc(cc3)NC(=O)c4cc ccc4; COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3 )ncnc2cc1O; O=C(c1ccccc1)Nc2ccc(cc2)Nc4n cnc3c4cc(OC)c(O)c3 |
N-{4-[(7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide |
749 | 0N6 ZINC000095920699 |
4 | C23 H26 N4 O3 S | InChI=1S/C23H26N4O3S/c24- 15-18-5-3-4-17(12-18)13-2 2(23(28)27-10-1-2-11-27)2 6-31(29,30)21-7-6-20-16-2 5-9-8-19(20)14-21/h3-7,12 ,14,22,25-26H,1-2,8-11,13 ,16H2/t22-/m1/s1; WWKTZMSNGFQJAG-JOCHJYFZSA-N |
O=C([CH](Cc1cccc(c1)C#N)N[S](=O)(=O)c2cc c3CNCCc3c2)N4CCCC4; O=C(N1CCCC1)C(NS(=O) (=O)c2cc3c(cc2)CNCC3)Cc4cccc(C#N)c4; O=C ([C@@H](Cc1cccc(c1)C#N)N[S](=O)(=O)c2ccc 3CNCCc3c2)N4CCCC4; c1cc(cc(c1)C#N)C[C@H] (C(=O)N2CCCC2)NS(=O)(=O)c3ccc4c(c3)CCNC4 ; c1cc(cc(c1)C#N)CC(C(=O)N2CCCC2)NS(=O)( =O)c3ccc4c(c3)CCNC4 |
(R)-(3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide |
750 | 0N7 CHEMBL16755 ZINC000003626195 |
4 | C9 H7 N O3 | InChI=1S/C9H7NO3/c11-8-5- 6-3-1-2-4-7(6)9(12)10(8)1 3/h1-4,13H,5H2; ZXAICCBFIBBVAR-UHFFFAOYSA-N |
c1ccc2c(c1)CC(=O)N(C2=O)O; ON1C(=O)Cc2cc ccc2C1=O; O=C2c1c(cccc1)CC(=O)N2O |
2-hydroxyisoquinoline-1,3(2H,4H)-dione |
751 | 0N8 CHEMBL463590 ZINC000100970611 |
10 | C23 H24 Cl N O4 | InChI=1S/C23H24ClNO4/c24- 19-8-6-17(7-9-19)15-23(21 (27)14-20(26)22(28)29)10- 12-25(13-11-23)16-18-4-2- 1-3-5-18/h1-9,14,26H,10-1 3,15-16H2,(H,28,29)/b20-1 4-; DGJZJCIAWLMRBY-ZHZULCJRSA-N |
c1ccc(cc1)CN2CCC(CC2)(Cc3ccc(cc3)Cl)C(=O )C=C(C(=O)O)O; OC(=O)C(O)=CC(=O)C1(CCN(C C1)Cc2ccccc2)Cc3ccc(Cl)cc3; c1ccc(cc1)CN 2CCC(CC2)(Cc3ccc(cc3)Cl)C(=O)/C=C(/C(=O) O)\O; O=C(O)C(\O)=C\C(=O)C2(CCN(Cc1ccccc 1)CC2)Cc3ccc(Cl)cc3; OC(=O)C(/O)=C/C(=O) C1(CCN(CC1)Cc2ccccc2)Cc3ccc(Cl)cc3 |
(2Z)-4-[1-benzyl-4-(4-chlorobenzyl)piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid |
752 | 0N9 CHEMBL2040563 ZINC000084704408 |
3 | C9 H8 N4 O4 | InChI=1S/C9H8N4O4/c1-13-2 -4(10-3-13)7-11-5(9(16)17 )6(14)8(15)12-7/h2-3,14H, 1H3,(H,16,17)(H,11,12,15); OIINGOWTGWVZNY-UHFFFAOYSA-N |
O=C(O)C=1N=C(NC(=O)C=1O)c2ncn(c2)C; Cn1c c(nc1)C2=NC(=C(C(=O)N2)O)C(=O)O; Cn1cnc( c1)C2=NC(=C(O)C(=O)N2)C(O)=O |
5-hydroxy-2-(1-methyl-1H-imidazol-4-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid |
753 | 0NA CHEMBL4094945 ZINC000207098207 |
2 | C7 H9 B N6 O4 S | InChI=1S/C7H9BN6O4S/c15-8 (16)4-10-19(17,18)5-1-2-6 (9-3-5)7-11-13-14-12-7/h1 -3,10,15-16H,4H2,(H,11,12 ,13,14); HHNYNQPNDNBATH-UHFFFAOYSA-N |
OB(O)CN[S](=O)(=O)c1ccc(nc1)c2[nH]nnn2; O=S(=O)(c2cnc(c1nnnn1)cc2)NCB(O)O; B(CNS (=O)(=O)c1ccc(nc1)c2[nH]nnn2)(O)O |
[({[6-(1H-tetrazol-5-yl)pyridin-3-yl]sulfonyl}amino)methyl]boronic acid |
754 | 0NB ZINC000201939061 |
4 | C8 H9 B Cl N5 O4 S | InChI=1S/C8H9BClN5O4S/c10 -7-3-5(20(18,19)11-4-9(16 )17)1-2-6(7)8-12-14-15-13 -8/h1-3,11,16-17H,4H2,(H, 12,13,14,15); PFJLILKXTJECEF-UHFFFAOYSA-N |
O=S(=O)(c2cc(Cl)c(c1nnnn1)cc2)NCB(O)O; B (CNS(=O)(=O)c1ccc(c(c1)Cl)c2[nH]nnn2)(O) O; OB(O)CN[S](=O)(=O)c1ccc(c(Cl)c1)c2[nH ]nnn2 |
[({[3-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid |
755 | 0NC ZINC000002560941 |
0 | C4 H10 N2 O | InChI=1S/C4H10N2O/c1-3(5) 4(7)6-2/h3H,5H2,1-2H3,(H, 6,7)/t3-/m0/s1; CKQYFZPCICOPMQ-VKHMYHEASA-N |
CC(C(=O)NC)N; C[C@@H](C(=O)NC)N; CNC(=O) [CH](C)N; CNC(=O)[C@H](C)N; O=C(NC)C(N)C |
N-methyl-L-alaninamide |
756 | 0ND ZINC000201939142 |
4 | C8 H9 B Cl N5 O4 S | InChI=1S/C8H9BClN5O4S/c10 -6-3-5(8-12-14-15-13-8)1- 2-7(6)20(18,19)11-4-9(16) 17/h1-3,11,16-17H,4H2,(H, 12,13,14,15); NTFXGXIWMYOTKN-UHFFFAOYSA-N |
B(CNS(=O)(=O)c1ccc(cc1Cl)c2[nH]nnn2)(O)O ; O=S(=O)(c2c(Cl)cc(c1nnnn1)cc2)NCB(O)O; OB(O)CN[S](=O)(=O)c1ccc(cc1Cl)c2[nH]nnn 2 |
[({[2-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid |
757 | 0NE CHEMBL3613796 ZINC000205326991 |
2 | C9 H9 B F3 N5 O4 S | InChI=1S/C9H9BF3N5O4S/c11 -9(12,13)6-3-5(8-15-17-18 -16-8)1-2-7(6)23(21,22)14 -4-10(19)20/h1-3,14,19-20 H,4H2,(H,15,16,17,18); KJEUORQIESDSSV-UHFFFAOYSA-N |
O=S(=O)(c2c(cc(c1nnnn1)cc2)C(F)(F)F)NCB( O)O; OB(O)CN[S](=O)(=O)c1ccc(cc1C(F)(F)F )c2[nH]nnn2; B(CNS(=O)(=O)c1ccc(cc1C(F)( F)F)c2[nH]nnn2)(O)O |
[({[4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl}amino)methyl]boronic acid |
758 | 0NF CHEMBL1614728 ZINC000064746492 |
2 | C29 H29 F3 N4 O3 | InChI=1S/C29H29F3N4O3/c1- 28(2,33)19-13-20(29(30,31 )32)15-21(14-19)35-27(38) 17-4-3-16-5-6-22(12-18(16 )11-17)39-24-9-10-34-26-2 3(24)7-8-25(37)36-26/h5-6 ,9-10,12-15,17H,3-4,7-8,1 1,33H2,1-2H3,(H,35,38)(H, 34,36,37)/t17-/m0/s1; NHVJQLRLGGPUJY-KRWDZBQOSA-N |
CC(C)(c1cc(cc(c1)NC(=O)C2CCc3ccc(cc3C2)O c4ccnc5c4CCC(=O)N5)C(F)(F)F)N; CC(C)(c1c c(cc(c1)NC(=O)[C@H]2CCc3ccc(cc3C2)Oc4ccn c5c4CCC(=O)N5)C(F)(F)F)N; CC(C)(N)c1cc(N C(=O)[C@H]2CCc3ccc(Oc4ccnc5NC(=O)CCc45)c c3C2)cc(c1)C(F)(F)F; FC(F)(F)c1cc(cc(c1) NC(=O)C5Cc4cc(Oc2ccnc3c2CCC(=O)N3)ccc4CC 5)C(N)(C)C; CC(C)(N)c1cc(NC(=O)[CH]2CCc3 ccc(Oc4ccnc5NC(=O)CCc45)cc3C2)cc(c1)C(F) (F)F |
(2S)-N-[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide |
759 | 0NG | 4 | C2 H7 B Cl N O4 S | InChI=1S/C2H7BClNO4S/c4-2 -10(8,9)5-1-3(6)7/h5-7H,1 -2H2; DYDOICABPAYWAK-UHFFFAOYSA-N |
B(CNS(=O)(=O)CCl)(O)O; ClCS(=O)(=O)NCB(O )O; OB(O)CN[S](=O)(=O)CCl |
({[(chloromethyl)sulfonyl]amino}methyl)boronic acid |
760 | 0NH CHEMBL2152409 ZINC000095575400 |
8 | C15 H19 N5 O2 S | InChI=1S/C15H19N5O2S/c1-1 5(4-7-19(8-5-15)23(2,21)2 2)20-10-18-12-9-17-14-11( 13(12)20)3-6-16-14/h3,6,9 -10H,4-5,7-8H2,1-2H3,(H,1 6,17); NWNODCMQDYQNDW-UHFFFAOYSA-N |
O=S(=O)(N4CCC(n1c2c3ccnc3ncc2nc1)(CC4)C) C; CC1(CCN(CC1)[S](C)(=O)=O)n2cnc3cnc4[n H]ccc4c23; CC1(CCN(CC1)S(=O)(=O)C)n2cnc3 c2c4cc[nH]c4nc3 |
1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine |
761 | 0NI | 3 | C25 H33 N O | InChI=1S/C25H33NO/c1-18(2 )10-8-11-19(3)12-9-13-20( 4)16-17-22-21(5)26-24-15- 7-6-14-23(24)25(22)27/h6- 7,10,12,14-16H,8-9,11,13, 17H2,1-5H3,(H,26,27)/b19- 12+,20-16-; JHMLNOXMSHURLQ-LULTWYLNSA-N |
CC1=C(C(=O)c2ccccc2N1)CC=C(C)CC/C=C(\C)/ CCC=C(C)C; CC(C)=CCCC(/C)=C/CCC(/C)=C\CC 1=C(C)Nc2ccccc2C1=O; CC1=C(C(=O)c2ccccc2 N1)CC=C(C)CCC=C(C)CCC=C(C)C; CC(C)=CCCC( C)=CCCC(C)=CCC1=C(C)Nc2ccccc2C1=O |
Aurachin D; 2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-quinolin-4-one |
762 | 0NJ CHEMBL508666 ZINC000013831164 |
1 | C14 H10 F N O S | InChI=1S/C14H10FNOS/c1-17 -9-6-7-12-13(8-9)18-14(16 -12)10-4-2-3-5-11(10)15/h 2-8H,1H3; PPGLEUILAOUYQO-UHFFFAOYSA-N |
Fc3ccccc3c1nc2ccc(OC)cc2s1; COc1ccc2c(c1 )sc(n2)c3ccccc3F; COc1ccc2nc(sc2c1)c3ccc cc3F |
2-(2-fluorophenyl)-6-methoxy-1,3-benzothiazole |
763 | 0NK CHEMBL3601554 ZINC000098207838 |
1 | C16 H23 N3 O3 | InChI=1S/C16H23N3O3/c1-6- 10(7-2)19-16-11-8-12(20-3 )14(21-4)15(22-5)13(11)17 -9-18-16/h8-10H,6-7H2,1-5 H3,(H,17,18,19); TVJPHOZGPOLRKC-UHFFFAOYSA-N |
n2c1c(cc(OC)c(OC)c1OC)c(nc2)NC(CC)CC; CC C(CC)Nc1c2cc(c(c(c2ncn1)OC)OC)OC; CCC(CC )Nc1ncnc2c(OC)c(OC)c(OC)cc12 |
6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine |
764 | 0NL CHEMBL2152296 ZINC000095579955 |
2 | C18 H23 N5 O2 | InChI=1S/C18H23N5O2/c1-18 (2,3)25-17(24)22-11-4-5-1 2(8-11)23-10-21-14-9-20-1 6-13(15(14)23)6-7-19-16/h 6-7,9-12H,4-5,8H2,1-3H3,( H,19,20)(H,22,24)/t11-,12 -/m1/s1; GAVWHEZXKOVIQY-VXGBXAGGSA-N |
O=C(OC(C)(C)C)NC4CCC(n3cnc2cnc1nccc1c23) C4; CC(C)(C)OC(=O)NC1CCC(C1)n2cnc3c2c4cc [nH]c4nc3; CC(C)(C)OC(=O)N[CH]1CC[CH](C1 )n2cnc3cnc4[nH]ccc4c23; CC(C)(C)OC(=O)N[ C@@H]1CC[C@H](C1)n2cnc3c2c4cc[nH]c4nc3; CC(C)(C)OC(=O)N[C@@H]1CC[C@H](C1)n2cnc3c nc4[nH]ccc4c23 |
tert-butyl [(1R,3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)cyclopentyl]carbamate |
765 | 0NM CHEMBL1161700 |
13 | C H N O | InChI=1S/CHNO/c2-1-3/h3H; XLJMAIOERFSOGZ-UHFFFAOYSA-N |
OC#N; C(#N)O; N#CO | cyanic acid |
766 | 0NN CHEMBL201945 ZINC000013679981 |
2 | C27 H35 N3 O2 | InChI=1S/C27H35N3O2/c31-2 6(25-12-6-17-30(25)20-22- 8-2-1-3-9-22)28-15-7-16-2 9-18-13-27(14-19-29)24-11 -5-4-10-23(24)21-32-27/h1 -5,8-11,25H,6-7,12-21H2,( H,28,31)/t25-/m1/s1; MAKMQGKJURAJEN-RUZDIDTESA-N |
c1ccc(cc1)CN2CCC[C@@H]2C(=O)NCCCN3CCC4(C C3)c5ccccc5CO4; O=C(NCCCN1CCC2(CC1)OCc3c cccc23)[CH]4CCCN4Cc5ccccc5; O=C(NCCCN1CC C2(CC1)OCc3ccccc23)[C@H]4CCCN4Cc5ccccc5; O=C(NCCCN3CCC2(OCc1c2cccc1)CC3)C5N(Cc4c cccc4)CCC5; c1ccc(cc1)CN2CCCC2C(=O)NCCCN 3CCC4(CC3)c5ccccc5CO4 |
1-benzyl-N-[3-(1'H,3H-spiro[2-benzofuran-1,4'-piperidin]-1'-yl)propyl]-D-prolinamide |
767 | 0NP ZINC000098207839 |
1 | C9 H11 F N5 O4 | InChI=1S/C9H10FN5O4/c10-6 -7(13-14-11)4(3-16)19-8(6 )15-2-1-5(17)12-9(15)18/h 1-2,4,6-8,11,16H,3H2/p+1/ t4-,6-,7-,8-/m1/s1; YRIDFNZYEULFDH-XVFCMESISA-O |
C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)N=[N+]=N) F; C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]( [C@H](O2)CO)N=[N+]=N)F; OC[CH]1O[CH]([CH ](F)[CH]1N=[N+]=N)N2C=CC(=O)NC2=O; O=C1N C(=O)N(C=C1)C2OC(C(\N=[N+]=[N@H])C2F)CO; OC[C@H]1O[C@H]([C@H](F)[C@@H]1N=[N+]=N) N2C=CC(=O)NC2=O |
2',3'-dideoxy-2'-fluoro-3'-triaza-1,2-dien-2-ium-1-yluridine |
768 | 0NQ CHEMBL4065034 ZINC000103520589 |
2 | C24 H37 N4 O6 P S | InChI=1S/C24H37N4O6PS/c1- 9-34-35(31)17-14-15(27-36 (8,32)33)10-11-16(17)25-2 1(26-35)18-19(29)20(24(5, 6)7)28(22(18)30)13-12-23( 2,3)4/h10-11,14,20,27,29H ,9,12-13H2,1-8H3,(H,25,26 ,31)/t20-,35+/m1/s1; FKLYVKZFUGOUQH-GOKJBEJGSA-N |
CCOP1(=O)c2cc(ccc2NC(=N1)C3=C(C(N(C3=O)C CC(C)(C)C)C(C)(C)C)O)NS(=O)(=O)C; O=S(=O )(Nc1ccc2c(c1)P(=O)(N=C(N2)C3=C(O)C(N(C3 =O)CCC(C)(C)C)C(C)(C)C)OCC)C; CCO[P]1(=O )N=C(Nc2ccc(N[S](C)(=O)=O)cc12)C3=C(O)[C H](N(CCC(C)(C)C)C3=O)C(C)(C)C; CCO[P@@]1 (=O)c2cc(ccc2NC(=N1)C3=C([C@@H](N(C3=O)C CC(C)(C)C)C(C)(C)C)O)NS(=O)(=O)C; CCO[P@ ]1(=O)N=C(Nc2ccc(N[S](C)(=O)=O)cc12)C3=C (O)[C@@H](N(CCC(C)(C)C)C3=O)C(C)(C)C |
N-{(1S)-3-[(5S)-5-tert-butyl-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1-ethoxy-1-oxido-1,4-dihydro-2,4,1-benzodiazaphosphinin-7-yl}methanesulfonamide; IDX375 |
769 | 0NR CHEMBL2152392 ZINC000101544199 |
1 | C34 H34 N4 O4 | InChI=1S/C34H34N4O4/c1-42 -33(41)29-27(30(39)26-8-5 -13-36-31(26)38(29)25-6-3 -2-4-7-25)16-20-9-11-22(1 2-10-20)32(40)37-28-23-14 -21-15-24(28)19-34(35,17- 21)18-23/h2-13,21,23-24,2 8H,14-19,35H2,1H3,(H,37,4 0)/t21-,23-,24+,28-,34-; OVPCOPWFTZDTCI-CJYKQNLHSA-N |
O=C(NC3C2CC1CC3CC(N)(C1)C2)c4ccc(cc4)CC= 6C(=O)c5c(nccc5)N(C=6C(=O)OC)c7ccccc7; C OC(=O)C1=C(C(=O)c2cccnc2N1c3ccccc3)Cc4cc c(cc4)C(=O)NC5C6CC7CC5CC(C7)(C6)N; COC(= O)C1=C(C(=O)c2cccnc2N1c3ccccc3)Cc4ccc(cc 4)C(=O)NC5[C@@H]6CC7C[C@H]5CC(C6)(C7)N; COC(=O)C1=C(Cc2ccc(cc2)C(=O)NC3[C@@H]4CC 5C[C@H]3CC(N)(C5)C4)C(=O)c6cccnc6N1c7ccc cc7; COC(=O)C1=C(Cc2ccc(cc2)C(=O)NC3[CH] 4CC5C[CH]3CC(N)(C5)C4)C(=O)c6cccnc6N1c7c cccc7 |
methyl 3-(4-{[(1R,2S,3S,5S,7s)-5-aminotricyclo[3.3.1.1~3,7~]dec-2-yl]carbamoyl}benzyl)-4-oxo-1-phenyl-1,4-dihydro-1,8-naphthyridine-2-carboxylate |
770 | 0NS CHEMBL2179387 ZINC000086003193 |
1 | C16 H17 N3 O4 S | InChI=1S/C16H17N3O4S/c1-1 9-10-11-9-12(7-8-13(11)17 -16(19)20)18-24(21,22)15- 6-4-3-5-14(15)23-2/h3-9,1 8H,10H2,1-2H3,(H,17,20); TXZPMHLMPKIUGK-UHFFFAOYSA-N |
CN1Cc2cc(ccc2NC1=O)NS(=O)(=O)c3ccccc3OC; O=S(=O)(c1ccccc1OC)Nc2ccc3NC(=O)N(Cc3c2 )C; COc1ccccc1[S](=O)(=O)Nc2ccc3NC(=O)N( C)Cc3c2 |
2-methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzenesulfonamide |
771 | 0NT CHEMBL2152405 ZINC000095576585 |
2 | C21 H28 N6 O | InChI=1S/C21H28N6O/c1-14( 2)26-9-3-4-18(26)21(28)25 -10-6-15(7-11-25)27-13-24 -17-12-23-20-16(19(17)27) 5-8-22-20/h5,8,12-15,18H, 3-4,6-7,9-11H2,1-2H3,(H,2 2,23)/t18-/m0/s1; XDHQVHVOFHWRNB-SFHVURJKSA-N |
CC(C)N1CCC[C@H]1C(=O)N2CCC(CC2)n3cnc4c3c 5cc[nH]c5nc4; O=C(N4CCC(n1c2c3ccnc3ncc2n c1)CC4)C5N(C(C)C)CCC5; CC(C)N1CCC[CH]1C( =O)N2CC[CH](CC2)n3cnc4cnc5[nH]ccc5c34; C C(C)N1CCC[C@H]1C(=O)N2CC[C@@H](CC2)n3cnc 4cnc5[nH]ccc5c34; CC(C)N1CCCC1C(=O)N2CCC (CC2)n3cnc4c3c5cc[nH]c5nc4 |
[4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl][(2S)-1-(propan-2-yl)pyrrolidin-2-yl]methanone |
772 | 0NU CHEMBL2152300 ZINC000072315838 |
2 | C16 H16 N6 O | InChI=1S/C16H16N6O/c17-5- 3-14(23)21-7-1-2-11(9-21) 22-10-20-13-8-19-16-12(15 (13)22)4-6-18-16/h4,6,8,1 0-11H,1-3,7,9H2,(H,18,19) /t11-/m1/s1; XTKGOBBIBUQFHY-LLVKDONJSA-N |
O=C(CC#N)N1CCC[CH](C1)n2cnc3cnc4[nH]ccc4 c23; O=C(CC#N)N1CCC[C@H](C1)n2cnc3cnc4[n H]ccc4c23; c1c[nH]c2c1c3c(cn2)ncn3[C@@H] 4CCCN(C4)C(=O)CC#N; c1c[nH]c2c1c3c(cn2)n cn3C4CCCN(C4)C(=O)CC#N; O=C(N4CCCC(n1c2c 3ccnc3ncc2nc1)C4)CC#N |
3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl]-3-oxopropanenitrile |
773 | 0NV CHEMBL2152305 ZINC000095574162 |
2 | C20 H21 N5 | InChI=1S/C20H21N5/c1-2-4- 15(5-3-1)13-24-10-7-16(8- 11-24)25-14-23-18-12-22-2 0-17(19(18)25)6-9-21-20/h 1-6,9,12,14,16H,7-8,10-11 ,13H2,(H,21,22); WKWXJWGOAKGEEM-UHFFFAOYSA-N |
C1CN(CCC1n2cnc3cnc4[nH]ccc4c23)Cc5ccccc5 ; c1ccc(cc1)CN2CCC(CC2)n3cnc4c3c5cc[nH]c 5nc4; n4c5c(c1c(ncn1C3CCN(Cc2ccccc2)CC3) c4)ccn5 |
1-(1-benzylpiperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine |
774 | 0NW CHEMBL3219079 ZINC000098207840 |
2 | C29 H33 Cl2 N5 O3 S | InChI=1S/C29H33Cl2N5O3S/c 30-23-7-8-25(26(31)18-23) 21-4-2-6-24(17-21)40(38,3 9)35-27(16-20-3-1-5-22(15 -20)28(33)34)29(37)36-13- 10-19(9-12-32)11-14-36/h1 -8,15,17-19,27,35H,9-14,1 6,32H2,(H3,33,34)/t27-/m0 /s1; ZLCINVZAICQINL-MHZLTWQESA-N |
c1cc(cc(c1)C(=N)N)CC(C(=O)N2CCC(CC2)CCN) NS(=O)(=O)c3cccc(c3)c4ccc(cc4Cl)Cl; NCC[ CH]1CCN(CC1)C(=O)[CH](Cc2cccc(c2)C(N)=N) N[S](=O)(=O)c3cccc(c3)c4ccc(Cl)cc4Cl; [H ]/N=C(\c1cccc(c1)C[C@@H](C(=O)N2CCC(CC2) CCN)NS(=O)(=O)c3cccc(c3)c4ccc(cc4Cl)Cl)/ N; NCC[C@@H]1CCN(CC1)C(=O)[C@H](Cc2cccc( c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4ccc(Cl )cc4Cl; O=C(N1CCC(CCN)CC1)C(NS(=O)(=O)c3 cc(c2ccc(Cl)cc2Cl)ccc3)Cc4cccc(C(=[N@H]) N)c4 |
3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-{[(2',4'-dichlorobiphenyl-3-yl)sulfonyl]amino}-3-oxopropyl]benzenecarboximidamide |
775 | 0NX CHEMBL4741008 ZINC000001394131 |
5 | C10 H9 N O2 | InChI=1S/C10H9NO2/c12-7-9 -6-10(13-11-9)8-4-2-1-3-5 -8/h1-6,12H,7H2; BPAFLGGUEBMWRN-UHFFFAOYSA-N |
OCc2noc(c1ccccc1)c2; c1ccc(cc1)c2cc(no2) CO; OCc1cc(on1)c2ccccc2 |
(5-phenyl-1,2-oxazol-3-yl)methanol |
776 | 0NY CHEMBL4128481 ZINC000098207841 |
2 | C17 H21 N5 O2 | InChI=1S/C17H21N5O2/c1-10 (7-12-8-11(2)21-22-12)20- 17-13-5-6-14(23-3)16(24-4 )15(13)18-9-19-17/h5-6,8- 10H,7H2,1-4H3,(H,21,22)(H ,18,19,20)/t10-/m0/s1; JTROLECZHRVLFM-JTQLQIEISA-N |
COc1ccc2c(N[C@@H](C)Cc3[nH]nc(C)c3)ncnc2 c1OC; O(c3ccc2c(ncnc2NC(Cc1cc(nn1)C)C)c3 OC)C; Cc1cc([nH]n1)C[C@H](C)Nc2c3ccc(c(c 3ncn2)OC)OC; COc1ccc2c(N[CH](C)Cc3[nH]nc (C)c3)ncnc2c1OC; Cc1cc([nH]n1)CC(C)Nc2c3 ccc(c(c3ncn2)OC)OC |
7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine |
777 | 0NZ DB02604 ZINC000004097096 |
4 | C6 H13 O8 P | InChI=1S/C6H13O8P/c7-3-1- 5(8)14-4(6(3)9)2-13-15(10 ,11)12/h3-9H,1-2H2,(H2,10 ,11,12)/t3-,4-,5-,6+/m1/s 1; UQJFZAAGZAYVKZ-KAZBKCHUSA-N |
O[CH]1C[CH](O)[CH](O)[CH](CO[P](O)(O)=O) O1; O[C@H]1C[C@@H](O)[C@H](O)[C@@H](CO[P ](O)(O)=O)O1; O=P(O)(O)OCC1OC(O)CC(O)C1O ; C1[C@H]([C@@H]([C@H](O[C@H]1O)COP(=O)( O)O)O)O; C1C(C(C(OC1O)COP(=O)(O)O)O)O |
2-deoxy-6-O-phosphono-beta-D-glucopyranose; 2-deoxy-6-O-phosphono-beta-D-arabino-hexopyranose; 2-deoxy-beta-D-glucopyranose 6-phosphate; 2-deoxy-6-O-phosphono-beta-D-glucose; 2-deoxy-6-O-phosphono-D-glucose; 2-deoxy-6-O-phosphono-glucose |
778 | 0O0 | 1 | C23 H22 N4 O4 | InChI=1S/C23H22N4O4/c1-12 -8-6-7-9-16(12)27-22(30)1 8-13(2)15(10-11-17(18)25( 4)23(27)31)20(28)19-14(3) 24-26(5)21(19)29/h6-11,29 H,1-5H3; YKHYFGVAUPZAFT-UHFFFAOYSA-N |
Cc1ccccc1N2C(=O)c3c(c(ccc3N(C2=O)C)C(=O) c4c(nn(c4O)C)C)C; Cn1nc(C)c(c1O)C(=O)c2c cc3N(C)C(=O)N(C(=O)c3c2C)c4ccccc4C |
6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-dimethyl-3-(2-methylphenyl)quinazoline-2,4-dione |
779 | 0O1 ZINC000095920854 |
1 | C25 H31 N7 O | InChI=1S/C25H31N7O/c26-24 -30-21-18(11-12-27-15-17- 8-4-5-9-17)22-20(14-19(21 )23(33)32-24)29-25(31-22) 28-13-10-16-6-2-1-3-7-16/ h1-3,6-7,14,17,27H,4-5,8- 13,15H2,(H2,28,29,31)(H3, 26,30,32,33); RDFXKIVPJRMHKW-UHFFFAOYSA-N |
O=C3c4cc2nc(NCCc1ccccc1)nc2c(c4N=C(N)N3) CCNCC5CCCC5; c1ccc(cc1)CCNc2[nH]c3c(n2)c c4c(c3CCNCC5CCCC5)N=C(NC4=O)N; NC1=Nc2c( CCNCC3CCCC3)c4[nH]c(NCCc5ccccc5)nc4cc2C( =O)N1 |
6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one |
780 | 0O2 ZINC000083923877 |
42 | C10 H18 N5 O20 P5 | InChI=1S/C10H18N5O20P5/c1 1-10-13-7-4(8(17)14-10)12 -2-15(7)9-5(16)6(32-39(26 ,27)33-36(18,19)20)3(31-9 )1-30-38(24,25)35-40(28,2 9)34-37(21,22)23/h2-3,5-6 ,9,16H,1H2,(H,24,25)(H,26 ,27)(H,28,29)(H2,18,19,20 )(H2,21,22,23)(H3,11,13,1 4,17)/t3-,5-,6-,9-/m1/s1; KCPMACXZAITQAX-UUOKFMHZSA-N |
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1 c2N=C(N)NC1=O)C(O)C3OP(=O)(O)OP(=O)(O)O; c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O) OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2 =O)N; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H] (CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@ @H](O[P](O)(=O)O[P](O)(O)=O)[C@H]3O; NC1 =Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O )O[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)(=O )O[P](O)(O)=O)[CH]3O; c1nc2c(n1[C@H]3[C@ @H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O P(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2= O)N |
guanosine 5'-(tetrahydrogen triphosphate) 3'-(trihydrogen diphosphate) |
781 | 0O3 ZINC000033993538 |
2 | C5 H12 O8 P2 | InChI=1S/C5H12O8P2/c1-5(4 -6)2-3-12-15(10,11)13-14( 7,8)9/h6H,1-4H2,(H,10,11) (H2,7,8,9); DFMXRQRICFHJAS-UHFFFAOYSA-N |
O=P(O)(O)OP(=O)(OCCC(=C)\CO)O; OCC(=C)CC O[P](O)(=O)O[P](O)(O)=O; C=C(CCOP(=O)(O) OP(=O)(O)O)CO |
3-(hydroxymethyl)but-3-en-1-yl trihydrogen diphosphate |
782 | 0O4 CHEMBL2035651 ZINC000084724774 |
2 | C22 H23 N3 O2 | InChI=1S/C22H23N3O2/c26-2 2(24-11-12-25-13-15-27-16 -14-25)19-7-5-18(6-8-19)2 1-20-4-2-1-3-17(20)9-10-2 3-21/h1-10H,11-16H2,(H,24 ,26); JZHDIGBWZULPFR-UHFFFAOYSA-N |
c1ccc2c(c1)ccnc2c3ccc(cc3)C(=O)NCCN4CCOC C4; O=C(NCCN1CCOCC1)c4ccc(c3nccc2c3cccc2 )cc4; O=C(NCCN1CCOCC1)c2ccc(cc2)c3nccc4c cccc34 |
4-(isoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide |
783 | 0O5 CHEMBL2035653 ZINC000084724781 |
4 | C23 H25 N3 O2 | InChI=1S/C23H25N3O2/c1-17 -16-20-4-2-3-5-21(20)22(2 5-17)18-6-8-19(9-7-18)23( 27)24-10-11-26-12-14-28-1 5-13-26/h2-9,16H,10-15H2, 1H3,(H,24,27); TUUADNJAZQZKLA-UHFFFAOYSA-N |
O=C(NCCN1CCOCC1)c4ccc(c3nc(cc2c3cccc2)C) cc4; Cc1cc2ccccc2c(n1)c3ccc(cc3)C(=O)NCC N4CCOCC4 |
4-(3-methylisoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide |
784 | 0O6 CHEMBL2220359 |
14 | C64 H88 N14 O8 | InChI=1S/C64H88N14O8/c1-5 -49(65-3)59(81)69-57-45(3 9-79)27-29-47-31-33-53(77 (47)63(57)85)61(83)67-55( 43-19-9-7-10-20-43)51-37- 75(73-71-51)35-15-13-17-4 1-23-25-42(26-24-41)18-14 -16-36-76-38-52(72-74-76) 56(44-21-11-8-12-22-44)68 -62(84)54-34-32-48-30-28- 46(40-80)58(64(86)78(48)5 4)70-60(82)50(6-2)66-4/h7 -12,19-26,37-38,45-50,53- 58,65-66,79-80H,5-6,13-18 ,27-36,39-40H2,1-4H3,(H,6 7,83)(H,68,84)(H,69,81)(H ,70,82)/t45-,46-,47+,48+, 49+,50+,53+,54+,55+,56+,5 7+,58+/m1/s1; XKEIDWZKJDOBEL-OKDMWEIPSA-N |
CC[CH](NC)C(=O)N[CH]1[CH](CO)CC[CH]2CC[C H](N2C1=O)C(=O)N[CH](c3ccccc3)c4cn(CCCCc 5ccc(CCCCn6cc(nn6)[CH](NC(=O)[CH]7CC[CH] 8CC[CH](CO)[CH](NC(=O)[CH](CC)NC)C(=O)N7 8)c9ccccc9)cc5)nn4; CCC(C(=O)NC1C(CCC2CC C(N2C1=O)C(=O)NC(c3ccccc3)c4cn(nn4)CCCCc 5ccc(cc5)CCCCn6cc(nn6)C(c7ccccc7)NC(=O)C 8CCC9N8C(=O)C(C(CC9)CO)NC(=O)C(CC)NC)CO) NC; CC[C@@H](C(=O)N[C@H]1[C@H](CC[C@H]2C C[C@H](N2C1=O)C(=O)N[C@@H](c3ccccc3)c4cn (nn4)CCCCc5ccc(cc5)CCCCn6cc(nn6)[C@H](c7 ccccc7)NC(=O)[C@@H]8CC[C@H]9N8C(=O)[C@H] ([C@H](CC9)CO)NC(=O)[C@H](CC)NC)CO)NC; C C[C@H](NC)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2 CC[C@H](N2C1=O)C(=O)N[C@@H](c3ccccc3)c4c n(CCCCc5ccc(CCCCn6cc(nn6)[C@@H](NC(=O)[C @@H]7CC[C@@H]8CC[C@H](CO)[C@H](NC(=O)[C@ H](CC)NC)C(=O)N78)c9ccccc9)cc5)nn4; O=C9 N1C(CCC1C(=O)NC(c2ccccc2)c3nnn(c3)CCCCc4 ccc(cc4)CCCCn5nnc(c5)C(c6ccccc6)NC(=O)C8 N7C(=O)C(NC(=O)C(NC)CC)C(CO)CCC7CC8)CCC( CO)C9NC(=O)C(NC)CC |
|
785 | 0O7 CHEMBL2333445 ZINC000095591813 |
1 | C18 H17 N3 O2 S | InChI=1S/C18H17N3O2S/c1-3 -12-4-6-13(7-5-12)14-8-9- 16-15(10-14)18-17(11-19-2 0-18)24(22,23)21(16)2/h4- 11H,3H2,1-2H3,(H,19,20); ISXAVIPPPMJTPN-UHFFFAOYSA-N |
O=S2(=O)c1cnnc1c4c(N2C)ccc(c3ccc(cc3)CC) c4; CCc1ccc(cc1)c2ccc3N(C)[S](=O)(=O)c4c [nH]nc4c3c2; CCc1ccc(cc1)c2ccc3c(c2)-c4c (c[nH]n4)S(=O)(=O)N3C |
8-(4-ethylphenyl)-5-methyl-2,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide |
786 | 0O8 ZINC000008214653 |
1 | C25 H53 N O4 P | InChI=1S/C25H52NO4P/c1-4- 5-6-7-8-9-10-11-12-13-14- 15-16-17-18-19-24-29-31(2 7,28)30-25-20-22-26(2,3)2 3-21-25/h25H,4-24H2,1-3H3 /p+1; SZFPYBIJACMNJV-UHFFFAOYSA-O |
O=P(O)(OC1CC[N+](C)(C)CC1)OCCCCCCCCCCCCC CCCCC; CCCCCCCCCCCCCCCCCCOP(=O)(O)OC1CC[ N+](CC1)(C)C; CCCCCCCCCCCCCCCCCCO[P@@](= O)(O)OC1CC[N+](CC1)(C)C; CCCCCCCCCCCCCCC CCCO[P](O)(=O)OC1CC[N+](C)(C)CC1 |
(1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate; PERIFOSINE |
787 | 0O9 ZINC000098207842 |
1 | C32 H65 O10 P | InChI=1S/C32H65O10P/c1-5- 6-7-8-9-10-11-12-13-14-15 -16-17-18-19-20-21-39-24- 27(38-4)25-41-43(36,37)42 -32-29(40-23-26(2)3)22-28 (33)30(34)31(32)35/h26-35 H,5-25H2,1-4H3,(H,36,37)/ t27-,28-,29-,30+,31+,32-/ m0/s1; QABIGYPSJDBBMK-IRTCKRRLSA-N |
CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)O[C @H]1[C@H](C[C@@H]([C@H]([C@H]1O)O)O)OCC( C)C)OC; O=P(O)(OC1C(OCC(C)C)CC(O)C(O)C1O )OCC(OC)COCCCCCCCCCCCCCCCCCC; CCCCCCCCCC CCCCCCCCOCC(COP(=O)(O)OC1C(CC(C(C1O)O)O) OCC(C)C)OC; CCCCCCCCCCCCCCCCCCOC[C@@H](C O[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H ](O)C[C@@H]1OCC(C)C)OC; CCCCCCCCCCCCCCCC CCOC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O )[CH](O)C[CH]1OCC(C)C)OC |
(2S)-2-methoxy-3-(octadecyloxy)propyl (1R,2R,3R,4S,6S)-2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl hydrogen (S)-phosphate |
788 | 0OA | 1 | C35 H69 O10 P | InChI=1S/C35H69O10P/c1-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-16-17-21-24-42-27-30 (41-2)28-44-46(39,40)45-3 5-32(25-31(36)33(37)34(35 )38)43-26-29-22-19-18-20- 23-29/h29-38H,3-28H2,1-2H 3,(H,39,40)/t30-,31+,32+, 33-,34+,35+/m1/s1; WBYCFPKMFURULR-VYXDPQKESA-N |
CCCCCCCCCCCCCCCCCCOC[CH](CO[P](O)(=O)O[C H]1[CH](O)[CH](O)[CH](O)C[CH]1OCC2CCCCC2 )OC; O=P(O)(OC2C(OCC1CCCCC1)CC(O)C(O)C2O )OCC(OC)COCCCCCCCCCCCCCCCCCC; CCCCCCCCCC CCCCCCCCOCC(COP(=O)(O)OC1C(CC(C(C1O)O)O) OCC2CCCCC2)OC; CCCCCCCCCCCCCCCCCCOC[C@H] (CO[P](O)(=O)O[C@@H]1[C@@H](O)[C@H](O)[C @@H](O)C[C@@H]1OCC2CCCCC2)OC |
(1R,2S,3R,4S,6S)-6-(cyclohexylmethoxy)-2,3,4-trihydroxycyclohexyl (2R)-2-methoxy-3-(octadecyloxy)propyl hydrogen (S)-phosphate; phosphatidylinositol ether lipid analogue 24 (PIA24) |
789 | 0OB ZINC000039271437 |
0 | C11 H10 O2 S | InChI=1S/C11H10O2S/c12-11 (13)6-5-9-7-8-3-1-2-4-10( 8)14-9/h1-4,7H,5-6H2,(H,1 2,13); KWKJBEPHOXIJJN-UHFFFAOYSA-N |
O=C(O)CCc2sc1ccccc1c2; c1ccc2c(c1)cc(s2) CCC(=O)O; OC(=O)CCc1sc2ccccc2c1 |
3-(1-benzothiophen-2-yl)propanoic acid |
790 | 0OC ZINC000013466587 |
5 | C6 H9 N O2 S2 | InChI=1S/C6H9NO2S2/c1-7(2 )11(8,9)6-3-4-10-5-6/h3-5 H,1-2H3; ULWLGURUKSRLMX-UHFFFAOYSA-N |
CN(C)S(=O)(=O)c1ccsc1; CN(C)[S](=O)(=O)c 1cscc1; O=S(=O)(N(C)C)c1ccsc1 |
N,N-dimethylthiophene-3-sulfonamide |
791 | 0OD | 5 | C21 H32 Cl3 N3 O2 Rh S | InChI=1S/C21H32N3O2S.3ClH .Rh/c1-12-13(2)15(4)16(14 (12)3)9-10-22-19(25)8-6-5 -7-18-20-17(11-27-18)23-2 1(26)24-20;;;;/h17-18,20H ,5-11H2,1-4H3,(H,22,25)(H 2,23,24,26);3*1H;/q;;;;+4 /p-3/t17-,18-,20-;;;;/m0. .../s1; ZUVIAMPSTWXRBZ-PCIMLXTCSA-K |
CC1|2=C|3(C)[C]4(C)C|5(=C1(C)|[Rh+]|2|34 |5(Cl)(Cl)Cl)CCNC(=O)CCCC[CH]6SC[CH]7NC( =O)N[CH]67; O=C1NC2C(SCC2N1)CCCCC(=O)NCC c37c4(C)c5(C)c6(C)C3(C)[Rh+]4567(Cl)(Cl) Cl; CC12=C3([Rh+]145(C2(=C4(C53C)CCNC(=O )CCCCC6C7C(CS6)NC(=O)N7)C)(Cl)(Cl)Cl)C; CC1|2=C|3(C)[C@@]4(C)C|5(=C1(C)|[Rh+]|2| 34|5(Cl)(Cl)Cl)CCNC(=O)CCCC[C@@H]6SC[C@@ H]7NC(=O)N[C@H]67 |
trichloro{(1,2,3,4,5-eta)-1,2,3,4-tetramethyl-5-[2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]cyclopentadienyl}rhodium(1+); [Cp*(Biot-methylene)RhCl(H2O)2]+ |
792 | 0OE CHEMBL5171005 |
9 | C29 H23 Cl N6 O2 | InChI=1S/C29H23ClN6O2/c30 -23-4-1-3-22(15-23)27-24( 17-32-34-27)28-33-25-16-2 1(19-5-7-20(8-6-19)29(37) 38)9-10-26(25)36(28)13-2- 12-35-14-11-31-18-35/h1,3 -11,14-18H,2,12-13H2,(H,3 2,34)(H,37,38); LGXPZODGTPYYBU-UHFFFAOYSA-N |
OC(=O)c1ccc(cc1)c2ccc3n(CCCn4ccnc4)c(nc3 c2)c5cn[nH]c5c6cccc(Cl)c6; O=C(O)c1ccc(c c1)c3cc2nc(n(c2cc3)CCCn4ccnc4)c6c(c5cccc (Cl)c5)nnc6; c1cc(cc(c1)Cl)c2c(cn[nH]2)c 3nc4cc(ccc4n3CCCn5ccnc5)c6ccc(cc6)C(=O)O |
4-{2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-[3-(1H-imidazol-1-yl)propyl]-1H-benzimidazol-5-yl}benzoic acid |
793 | 0OF ZINC000098207845 |
1 | C29 H22 F3 N3 O3 | InChI=1S/C29H22F3N3O3/c1- 2-34-24-11-10-21(29(30,31 )32)16-25(24)35(22-8-4-3- 5-9-22)28(38)26(27(34)37) 20-13-19(14-23(36)15-20)1 8-7-6-12-33-17-18/h3-17,2 6,36H,2H2,1H3/t26-/m0/s1; XKOABKQMKVLVHH-SANMLTNESA-N |
FC(F)(F)c5ccc1c(N(C(=O)C(C(=O)N1CC)c3cc( c2cccnc2)cc(O)c3)c4ccccc4)c5; CCN1c2ccc( cc2N(C(=O)[C@H](C1=O)c3cc(cc(c3)O)c4cccn c4)c5ccccc5)C(F)(F)F; CCN1c2ccc(cc2N(C(= O)C(C1=O)c3cc(cc(c3)O)c4cccnc4)c5ccccc5) C(F)(F)F; CCN1C(=O)[C@@H](C(=O)N(c2ccccc 2)c3cc(ccc13)C(F)(F)F)c4cc(O)cc(c4)c5ccc nc5; CCN1C(=O)[CH](C(=O)N(c2ccccc2)c3cc( ccc13)C(F)(F)F)c4cc(O)cc(c4)c5cccnc5 |
(3S)-1-ethyl-3-[3-hydroxy-5-(pyridin-3-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione |
794 | 0OG CHEMBL2204006 ZINC000095563266 |
2 | C30 H25 N5 O5 | InChI=1S/C30H25N5O5/c1-3- 20-13-25(27-10-4-17(2)40- 27)35(33-20)21-7-8-24-23( 14-21)32-29(22-12-19(30(3 8)39)6-9-26(22)36)34(24)1 6-18-5-11-28(37)31-15-18/ h4-15,36H,3,16H2,1-2H3,(H ,31,37)(H,38,39); URCIOERTSWRWBE-UHFFFAOYSA-N |
O=C(O)c1cc(c(O)cc1)c5nc4c(ccc(n2nc(cc2c3 oc(cc3)C)CC)c4)n5CC=6C=CC(=O)NC=6; CCc1c c(n(n1)c2ccc3n(CC4=CNC(=O)C=C4)c(nc3c2)c 5cc(ccc5O)C(O)=O)c6oc(C)cc6; CCc1cc(n(n1 )c2ccc3c(c2)nc(n3CC4=CNC(=O)C=C4)c5cc(cc c5O)C(=O)O)c6ccc(o6)C |
3-{5-[3-ethyl-5-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]-1-[(6-oxo-1,6-dihydropyridin-3-yl)methyl]-1H-benzimidazol-2-yl}-4-hydroxybenzoic acid |
795 | 0OH ZINC000033505559 |
2 | C12 H18 N5 O11 P3 | InChI=1S/C12H18N5O11P3/c1 3-10-9-11(15-4-14-10)17(5 -16-9)7-1-8(18)12(2-6(7)1 2)3-26-30(22,23)28-31(24, 25)27-29(19,20)21/h4-8,18 H,1-3H2,(H,22,23)(H,24,25 )(H2,13,14,15)(H2,19,20,2 1)/t6-,7+,8+,12+/m1/s1; ZDQTYRSOYYLILG-VXDIOVFMSA-N |
Nc1ncnc2n(cnc12)[CH]3C[CH](O)[C]4(CO[P]( O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[CH]34; c 1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@]4([C@ @H]3C4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N ; c1nc(c2c(n1)n(cn2)C3CC(C4(C3C4)COP(=O) (O)OP(=O)(O)OP(=O)(O)O)O)N; Nc1ncnc2n(cn c12)[C@H]3C[C@H](O)[C@]4(CO[P](O)(=O)O[P ](O)(=O)O[P](O)(O)=O)C[C@H]34 |
North-methanocarba-2'-deoxyadenosine triphosphate |
796 | 0OI CHEMBL1303837 ZINC000000039688 |
1 | C8 H9 F N2 O | InChI=1S/C8H9FN2O/c1-10-8 (12)11-7-5-3-2-4-6(7)9/h2 -5H,1H3,(H2,10,11,12); KCHHKGGVOQEHPF-UHFFFAOYSA-N |
CNC(=O)Nc1ccccc1F; O=C(Nc1ccccc1F)NC | N-(2-fluorophenyl)-N'-methylurea |
797 | 0OJ ZINC000033505563 |
3 | C12 H18 N5 O11 P3 | InChI=1S/C12H18N5O11P3/c1 3-10-9-11(15-4-14-10)17(5 -16-9)12-1-7(12)6(8(18)2- 12)3-26-30(22,23)28-31(24 ,25)27-29(19,20)21/h4-8,1 8H,1-3H2,(H,22,23)(H,24,2 5)(H2,13,14,15)(H2,19,20, 21)/t6-,7-,8-,12-/m0/s1; DNBZILMJAUSGHT-QZOVBDONSA-N |
c1nc(c2c(n1)n(cn2)C34CC3C(C(C4)O)COP(=O) (O)OP(=O)(O)OP(=O)(O)O)N; c1nc(c2c(n1)n( cn2)[C@]34C[C@H]3[C@@H]([C@H](C4)O)COP(= O)(O)OP(=O)(O)OP(=O)(O)O)N; Nc1ncnc2n(cn c12)[C]34C[CH](O)[CH](CO[P](O)(=O)O[P](O )(=O)O[P](O)(O)=O)[CH]3C4; Nc1ncnc2n(cnc 12)[C@@]34C[C@H](O)[C@@H](CO[P](O)(=O)O[ P](O)(=O)O[P](O)(O)=O)[C@@H]3C4 |
South-methanocarba-2'-deoxyadenosine triphosphate |
798 | 0OK ZINC000000281739 |
1 | C14 H10 N2 O | InChI=1S/C14H10N2O/c17-14 -12-8-4-5-9-13(12)15-10-1 6(14)11-6-2-1-3-7-11/h1-1 0H; WAIHFZPSLVDBRV-UHFFFAOYSA-N |
O=C1N(C=Nc2ccccc12)c3ccccc3; c1ccc(cc1)N 2C=Nc3ccccc3C2=O; O=C1c3ccccc3N=CN1c2ccc cc2 |
3-phenylquinazolin-4(3H)-one |
799 | 0OL CHEMBL1897277 ZINC000000142626 |
1 | C12 H15 N O | InChI=1S/C12H15NO/c14-12( 11-7-3-1-4-8-11)13-9-5-2- 6-10-13/h1,3-4,7-8H,2,5-6 ,9-10H2; YXTROGRGRSPWKL-UHFFFAOYSA-N |
O=C(c1ccccc1)N2CCCCC2; O=C(N1CCCCC1)c2cc ccc2; c1ccc(cc1)C(=O)N2CCCCC2 |
phenyl(piperidin-1-yl)methanone |
800 | 0OM CHEMBL209744 DB15764 ZINC000000391816 |
1 | C13 H11 N O2 | InChI=1S/C13H11NO2/c15-13 (12-7-4-8-14-9-12)16-10-1 1-5-2-1-3-6-11/h1-9H,10H2; KVYGGMBOZFWZBQ-UHFFFAOYSA-N |
c1ccc(cc1)COC(=O)c2cccnc2; O=C(OCc1ccccc 1)c2cccnc2 |
benzyl pyridine-3-carboxylate; Benzyl nicotinate |