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  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    5201 49U
    CHEMBL1198650
    DB07095
    ZINC000039019392    		 2 C21 H30 N4 O2 InChI=1S/C21H30N4O2/c22-2
    0(23)17-10-7-16(8-11-17)1
    4-24-21(27)18-6-3-13-25(1
    8)19(26)12-9-15-4-1-2-5-1
    5/h7-8,10-11,15,18H,1-6,9
    ,12-14H2,(H3,22,23)(H,24,
    27)/t18-/m0/s1;
    BNCHHUFGEOJCNH-SFHVURJKSA-N    		 c1cc(ccc1CNC(=O)C2CCCN2C(=O)CCC3CCCC3)C(
    =N)N; NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=
    O)CCC3CCCC3)cc1; O=C(NCc1ccc(C(=[N@H])N)
    cc1)C3N(C(=O)CCC2CCCC2)CCC3; NC(=N)c1ccc
    (CNC(=O)[CH]2CCCN2C(=O)CCC3CCCC3)cc1; [H
    ]/N=C(\c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O
    )CCC3CCCC3)/N    		 (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide
    5202 49V 0 C8 H11 N O6 InChI=1S/C8H11NO6/c1-3(10
    )9-6-4(11)2-5(7(12)13)15-
    8(6)14/h2,4,6,8,11,14H,1H
    3,(H,9,10)(H,12,13)/t4-,6
    -,8?/m0/s1;
    AHFZYQXMAHOUES-WGFRLMHRSA-N    		 CC(=O)NC1C(C=C(OC1O)C(=O)O)O; O=C(O)C=1O
    C(O)C(NC(=O)C)C(O)C=1; CC(=O)N[C@@H]1[C@
    H](O)OC(=C[C@@H]1O)C(O)=O; CC(=O)N[C@H]1
    [C@H](C=C(OC1O)C(=O)O)O; CC(=O)N[CH]1[CH
    ](O)OC(=C[CH]1O)C(O)=O    		 2-acetamido-2,4-dideoxy-alpha-L-erythro-hex-4-enopyranuronic acid;
    2-(acetylamino)-2,4-dideoxy-alpha-L-erythro-hex-4-enopyranuronic acid;
    2-acetamido-2,4-dideoxy-alpha-L-erythro-hex-4-enuronic acid;
    2-acetamido-2,4-dideoxy-L-erythro-hex-4-enuronic acid;
    2-acetamido-2,4-dideoxy-erythro-hex-4-enuronic acid
    5203 49W
    ZINC000263620289    		 4 C37 H47 N5 O3 InChI=1S/C37H47N5O3/c1-5-
    19-42(20-6-2)36(45)30-24-
    29(25-31(26-30)41-21-13-8
    -14-22-41)35(44)40-32(23-
    28-15-9-7-10-16-28)33(43)
    27-39-37(3,4)34-17-11-12-
    18-38-34/h7-18,21,24-26,3
    2-33,39,43H,5-6,19-20,22-
    23,27H2,1-4H3,(H,40,44)/t
    32-,33-/m0/s1;
    BUOYUEMVUCMLPE-LQJZCPKCSA-N    		 CCCN(CCC)C(=O)c1cc(cc(c1)N2CC=CC=C2)C(=O
    )N[C@@H](Cc3ccccc3)[C@H](CNC(C)(C)c4cccc
    n4)O; CCCN(CCC)C(=O)c1cc(cc(c1)N2CC=CC=C
    2)C(=O)NC(Cc3ccccc3)C(CNC(C)(C)c4ccccn4)
    O; CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[CH](C
    c2ccccc2)[CH](O)CNC(C)(C)c3ccccn3)N4CC=C
    C=C4; O=C(NC(Cc1ccccc1)C(O)CNC(c2ncccc2)
    (C)C)c3cc(cc(C(=O)N(CCC)CCC)c3)N4C=CC=CC
    4; CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H]
    (Cc2ccccc2)[C@@H](O)CNC(C)(C)c3ccccn3)N4
    CC=CC=C4    		 N'-[(2S,3S)-3-hydroxy-1-phenyl-4-{[2-(pyridin-2-yl)propan-2-yl]amino}butan-2-yl]-N,N-dipropyl-5-(pyridin-1(2H)-yl)benzene-1,3-dicarboxamide
    5204 49X
    ZINC000096095546    		 4 C39 H67 N O8 InChI=1S/C39H67NO8/c1-2-3
    -4-5-6-7-8-9-10-11-14-20-
    25-32(42)36(44)31(27-28-3
    3-37(45)39(47)38(46)34(29
    -41)48-33)40-35(43)26-21-
    15-12-13-17-22-30-23-18-1
    6-19-24-30/h16,18-19,23-2
    4,27-28,31-34,36-39,41-42
    ,44-47H,2-15,17,20-22,25-
    26,29H2,1H3,(H,40,43)/b28
    -27+/t31-,32+,33+,34+,36-
    ,37-,38-,39+/m0/s1;
    RWGUVAAXYHWJFZ-CSYYKWSVSA-N    		 CCCCCCCCCCCCCC[C@H]([C@H]([C@H](/C=C/[C@
    @H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
    )NC(=O)CCCCCCCc2ccccc2)O)O; CCCCCCCCCCCC
    CCC(C(C(C=CC1C(C(C(C(O1)CO)O)O)O)NC(=O)C
    CCCCCCc2ccccc2)O)O; CCCCCCCCCCCCCC[C@@H]
    (O)[C@@H](O)[C@@H](NC(=O)CCCCCCCc1ccccc1
    )/C=C/[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C
    @H]2O; CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](
    NC(=O)CCCCCCCc1ccccc1)C=C[CH]2O[CH](CO)[
    CH](O)[CH](O)[CH]2O; O=C(NC(/C=C/C1OC(CO
    )C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC)CCCC
    CCCc2ccccc2    		 (1R)-1,5-anhydro-1-{(1E,3S,4S,5R)-4,5-dihydroxy-3-[(8-phenyloctanoyl)amino]nonadec-1-en-1-yl}-D-galactitol;
    GCK152
    5205 49Y
    ZINC000263620766    		 2 C46 H87 N O9 InChI=1S/C46H87NO9/c1-3-5
    -7-9-11-13-14-15-16-18-23
    -27-31-39(49)42(51)38(35-
    55-46-45(54)44(53)43(52)4
    0(34-48)56-46)47-41(50)32
    -28-24-20-19-22-26-30-37-
    33-36(37)29-25-21-17-12-1
    0-8-6-4-2/h20,24,36-40,42
    -46,48-49,51-54H,3-19,21-
    23,25-35H2,1-2H3,(H,47,50
    )/b24-20-/t36-,37-,38+,39
    +,40-,42+,43+,44+,45-,46+
    /m1/s1;
    MUTIAULHGSSWRA-AHDGLNOFSA-N    		 CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)
    O)O)NC(=O)CCC=CCCCCC2CC2CCCCCCCCCC)O)O;
    CCCCCCCCCCCCCC[C@H](O)[C@@H](O)[C@H](CO[
    C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N
    C(=O)CC\C=C/CCCC[C@@H]2C[C@H]2CCCCCCCCCC
    ; O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)C
    CCCCCCCCCCCCC)CC\C=C/CCCCC2CC2CCCCCCCCCC
    ; CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](CO[CH
    ]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O)CC
    C=CCCCC[CH]2C[CH]2CCCCCCCCCC; CCCCCCCCCC
    CCCC[C@@H]([C@H]([C@H](CO[C@@H]1[C@@H]([
    C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CC/C=
    C\CCCC[C@@H]2C[C@H]2CCCCCCCCCC)O)O    		 (4Z)-9-[(1R,2R)-2-decylcyclopropyl]-N-[(2S,3S,4S)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]non-4-enamide
    5206 49Z
    CHEMBL1375713
    ZINC000019871774    		 1 C14 H16 F N S InChI=1S/C14H16FNS/c1-11-
    6-7-13(17-11)10-16-9-8-12
    -4-2-3-5-14(12)15/h2-7,16
    H,8-10H2,1H3;
    NZNHJQFNTSWMCR-UHFFFAOYSA-N    		 Cc1sc(CNCCc2ccccc2F)cc1; Fc1ccccc1CCNCc2
    sc(cc2)C; Cc1ccc(s1)CNCCc2ccccc2F    		 2-(2-fluorophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
    5207 4A0 1 C19 H27 N O InChI=1S/C19H27NO/c21-18-
    4-2-1-3-17(18)13-20-6-5-1
    9-10-14-7-15(11-19)9-16(8
    -14)12-19/h1-4,14-16,20-2
    1H,5-13H2/t14-,15+,16-,19
    +;
    ZQPUAJLAXSAIEG-IAKCYEPBSA-N    		 Oc1ccccc1CNCCC23CC4CC(CC(C4)C2)C3; c1ccc
    (c(c1)CNCCC23CC4CC(C2)CC(C4)C3)O; Oc1ccc
    cc1CNCCC24CC3CC(CC(C2)C3)C4    		 2-[({2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]ethyl}amino)methyl]phenol
    5208 4A1
    ZINC000011736413    		 1 C10 H13 N O4 S InChI=1S/C10H13NO4S/c1-2-
    7-16(14,15)11-9-6-4-3-5-8
    (9)10(12)13/h3-6,11H,2,7H
    2,1H3,(H,12,13);
    YEXKFOGSUASBRA-UHFFFAOYSA-N    		 O=S(=O)(Nc1ccccc1C(=O)O)CCC; CCC[S](=O)(
    =O)Nc1ccccc1C(O)=O; CCCS(=O)(=O)Nc1ccccc
    1C(=O)O    		 2-[(propylsulfonyl)amino]benzoic acid
    5209 4A2
    CHEMBL558476    		 2 C23 H17 F4 N3 O3 InChI=1S/C23H17F4N3O3/c1-
    33-20-9-7-15(11-17(20)24)
    28-22-29-18-10-13(21(31)3
    2)6-8-19(18)30(22)12-14-4
    -2-3-5-16(14)23(25,26)27/
    h2-11H,12H2,1H3,(H,28,29)
    (H,31,32);
    KSDBWRGNYBMBEZ-UHFFFAOYSA-N    		 FC(F)(F)c1ccccc1CN4c2ccc(cc2N\C4=N/c3ccc
    (OC)c(F)c3)C(=O)O; COc1ccc(cc1F)/N=C/2\N
    c3cc(ccc3N2Cc4ccccc4C(F)(F)F)C(=O)O; COc
    1ccc(cc1F)N=C2Nc3cc(ccc3N2Cc4ccccc4C(F)(
    F)F)C(O)=O; COc1ccc(cc1F)N=C2Nc3cc(ccc3N
    2Cc4ccccc4C(F)(F)F)C(=O)O    		 (2E)-2-(3-fluoranyl-4-methoxy-phenyl)imino-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-benzimidazole-5-carboxylic acid
    5210 4A3
    CHEMBL1462
    ZINC000000156556    		 16 C7 H7 N O3 InChI=1S/C7H7NO3/c8-5-2-1
    -4(7(10)11)3-6(5)9/h1-3,9
    H,8H2,(H,10,11);
    NFPYJDZQOKCYIE-UHFFFAOYSA-N    		 Nc1ccc(cc1O)C(O)=O; c1cc(c(cc1C(=O)O)O)N
    ; O=C(O)c1cc(O)c(N)cc1    		 4-AMINO-3-HYDROXYBENZOIC ACID
    5211 4A5
    CHEMBL3402239
    ZINC000002538713    		 1 C8 H9 Br N2 O2 InChI=1S/C8H9BrN2O2/c9-6-
    3-11(4-7(12)13)10-8(6)5-1
    -2-5/h3,5H,1-2,4H2,(H,12,
    13);
    DLIOLRMWZAEYPN-UHFFFAOYSA-N    		 c1c(c(nn1CC(=O)O)C2CC2)Br; OC(=O)Cn1cc(B
    r)c(n1)C2CC2; O=C(O)Cn1nc(c(Br)c1)C2CC2    		 (4-bromo-3-cyclopropyl-1H-pyrazol-1-yl)acetic acid
    5212 4A6 0 C10 H14 Ru InChI=1S/C10H8.Ru/c1-8(2)
    10-6-4-9(3)5-7-10;/h3H2,1
    -2H3;;
    UGCPEEMQJJGXOS-UHFFFAOYSA-N    		 CC(=C12=C3[Ru]1456C2=C4C5(=C63)=C)C; [Ru
    ]|1|2|3|4|5|C6=C|1[C]|2(=C|3C|4=[C]|56=C
    )=C(C)C    		 [(1,2,3,4,5,6-eta)-1-methyl-4-(propan-2-yl)benzene]ruthenium
    5213 4A7
    CHEMBL3775559
    ZINC000009828259    		 2 C18 H20 N2 O5 S InChI=1S/C18H20N2O5S/c1-2
    0-15-7-5-13(10-12(15)4-9-
    18(20)21)19-26(22,23)17-8
    -6-14(24-2)11-16(17)25-3/
    h5-8,10-11,19H,4,9H2,1-3H
    3;
    GVIOXIPLOUEGTN-UHFFFAOYSA-N    		 CN1c2ccc(cc2CCC1=O)NS(=O)(=O)c3ccc(cc3OC
    )OC; COc1ccc(c(OC)c1)[S](=O)(=O)Nc2ccc3N
    (C)C(=O)CCc3c2; O=S(=O)(c1ccc(OC)cc1OC)N
    c2ccc3c(c2)CCC(=O)N3C    		 2,4-dimethoxy-N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)benzenesulfonamide
    5214 4A8
    CHEMBL1557110
    ZINC000001060053    		 2 C16 H17 N3 O4 S InChI=1S/C16H17N3O4S/c1-1
    8-14-9-4-11(10-15(14)19(2
    )16(18)20)17-24(21,22)13-
    7-5-12(23-3)6-8-13/h4-10,
    17H,1-3H3;
    CXVPOMVKVCGHLI-UHFFFAOYSA-N    		 CN1c2ccc(cc2N(C1=O)C)NS(=O)(=O)c3ccc(cc3
    )OC; O=S(=O)(c1ccc(OC)cc1)Nc2ccc3c(c2)N(
    C(=O)N3C)C; COc1ccc(cc1)[S](=O)(=O)Nc2cc
    c3N(C)C(=O)N(C)c3c2    		 N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-4-methoxybenzenesulfonamide
    5215 4A9
    ZINC000584904642    		 2 C29 H29 F3 N8 O3 S InChI=1S/C29H29F3N8O3S/c1
    -18-34-24(16-25(35-18)40-
    10-8-39(9-11-40)12-13-41)
    38-28-33-17-23(44-28)27(4
    3)37-22-7-3-6-21(15-22)36
    -26(42)19-4-2-5-20(14-19)
    29(30,31)32/h2-7,14-17,41
    H,8-13H2,1H3,(H,36,42)(H,
    37,43)(H,33,34,35,38);
    GWJVXYZDNRXACJ-UHFFFAOYSA-N    		 Cc1nc(Nc2sc(cn2)C(=O)Nc3cccc(NC(=O)c4ccc
    c(c4)C(F)(F)F)c3)cc(n1)N5CCN(CCO)CC5; Cc
    1nc(cc(n1)N2CCN(CC2)CCO)Nc3ncc(s3)C(=O)N
    c4cccc(c4)NC(=O)c5cccc(c5)C(F)(F)F; FC(F
    )(F)c1cccc(c1)C(=O)Nc2cccc(c2)NC(=O)c3sc
    (nc3)Nc5nc(nc(N4CCN(CCO)CC4)c5)C    		 2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(3-{[3-(trifluoromethyl)benzoyl]amino}phenyl)-1,3-thiazole-5-carboxamide
    5216 4AA
    CHEMBL1230244
    DB04598
    ZINC000006091734    		 5 C7 H6 Cl N O3 InChI=1S/C7H6ClNO3/c8-4-2
    -1-3(7(11)12)5(9)6(4)10/h
    1-2,10H,9H2,(H,11,12);
    VWEPFJPQZFIOAU-UHFFFAOYSA-N    		 Nc1c(O)c(Cl)ccc1C(O)=O; Clc1ccc(c(N)c1O)
    C(=O)O; c1cc(c(c(c1C(=O)O)N)O)Cl    		 4-CHLORO-3-HYDROXYANTHRANILIC ACID;
    2-AMINO-4-CHLORO-3-HYDROXYBENZOIC ACID
    5217 4AB
    CHEMBL1230245
    DB12575    		 2 C9 H16 N6 O2 InChI=1S/C9H16N6O2/c1-3(1
    6)6(17)4-2-12-8-5(13-4)7(
    10)14-9(11)15-8/h3-4,6,13
    ,16-17H,2H2,1H3,(H5,10,11
    ,12,14,15)/t3-,4+,6-/m0/s
    1;
    NDSDGUULXHNXGA-RPDRRWSUSA-N    		 CC(C(C1CNc2c(c(nc(n2)N)N)N1)O)O; C[C@@H]
    ([C@@H]([C@H]1CNc2c(c(nc(n2)N)N)N1)O)O;
    n2c(nc1c(NC(CN1)C(O)C(O)C)c2N)N; C[C@H](
    O)[C@H](O)[C@H]1CNc2nc(N)nc(N)c2N1; C[CH
    ](O)[CH](O)[CH]1CNc2nc(N)nc(N)c2N1    		 2,4-DIAMINO-6-[2,3-DIHYDROXY-PROP-3-YL]-5,6,7,8-TETRAHYDROPTERIDINE;
    4-AMINO 5,6,7,8-TETRAHYDROBIOPTERIN
    5218 4AC
    ZINC000058638537    		 2 C11 H16 N3 O9 P InChI=1S/C11H16N3O9P/c1-5
    (15)12-7-2-3-14(11(18)13-
    7)10-9(17)8(16)6(23-10)4-
    22-24(19,20)21/h2-3,6,8-1
    0,16-17H,4H2,1H3,(H2,19,2
    0,21)(H,12,13,15,18)/t6-,
    8-,9-,10-/m1/s1;
    ZVZPSHDOUJPFEV-PEBGCTIMSA-N    		 CC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@
    H]([C@H](O2)COP(=O)(O)O)O)O; CC(=O)NC1=N
    C(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH
    ](O)[CH]2O; CC(=O)NC1=NC(=O)N(C=C1)[C@@H
    ]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O;
    CC(=O)NC1=NC(=O)N(C=C1)C2C(C(C(O2)COP(=
    O)(O)O)O)O; O=C(NC1=NC(=O)N(C=C1)C2OC(C(
    O)C2O)COP(=O)(O)O)C    		 N(4)-ACETYLCYTIDINE-5'-MONOPHOSPHATE
    5219 4AD 9 C14 H21 N7 O9 P InChI=1S/C14H20N7O9P/c15-
    5(1-7(16)22)14(25)30-31(2
    6,27)28-2-6-9(23)10(24)13
    (29-6)21-4-20-8-11(17)18-
    3-19-12(8)21/h3-6,9-10,13
    ,23-24H,1-2,15H2,(H2,16,2
    2)(H,26,27)(H2,17,18,19)/
    p+1/t5-,6+,9+,10+,13+/m0/
    s1;
    BZHVCXQAFQWXPZ-VWJPMABRSA-O    		 NC(=O)C[CH]([NH3+])C(=O)O[P](O)(=O)OC[CH
    ]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23;
    NC(=O)C[C@H]([NH3+])C(=O)O[P@@](O)(=O)OC
    [C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)
    ncnc23; O=C(N)CC(C(=O)OP(=O)(O)OCC3OC(n2
    cnc1c(ncnc12)N)C(O)C3O)[NH3+]; c1nc(c2c(
    n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)C(CC
    (=O)N)[NH3+])O)O)N; c1nc(c2c(n1)n(cn2)[C
    @H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O
    )OC(=O)[C@H](CC(=O)N)[NH3+])O)O)N    		 4-AMINO-1,4-DIOXOBUTAN-2-AMINIUM ADENOSINE-5'-MONOPHOSPHATE;
    ASNAMP
    5220 4AE
    CHEMBL3770259    		 2 C22 H21 N3 O5 S InChI=1S/C22H21N3O5S/c1-2
    4-19-13-18(23-31(27,28)17
    -7-5-4-6-8-17)21(14-20(19
    )25(2)22(24)26)30-16-11-9
    -15(29-3)10-12-16/h4-14,2
    3H,1-3H3;
    KQJPZLNOKCNFSE-UHFFFAOYSA-N    		 CN1c2cc(c(cc2N(C1=O)C)Oc3ccc(cc3)OC)NS(=
    O)(=O)c4ccccc4; COc1ccc(Oc2cc3N(C)C(=O)N
    (C)c3cc2N[S](=O)(=O)c4ccccc4)cc1; O=S(=O
    )(c1ccccc1)Nc3cc4c(cc3Oc2ccc(OC)cc2)N(C(
    =O)N4C)C    		 N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]benzenesulfonamide
    5221 4AF
    CHEMBL1230248
    ZINC000014982780    		 1 C11 H13 N O3 InChI=1S/C11H13NO3/c1-7(1
    3)9-4-2-8(3-5-9)6-10(12)1
    1(14)15/h2-5,10H,6,12H2,1
    H3,(H,14,15)/t10-/m0/s1;
    ZXSBHXZKWRIEIA-JTQLQIEISA-N    		 CC(=O)c1ccc(C[CH](N)C(O)=O)cc1; CC(=O)c1
    ccc(cc1)C[C@@H](C(=O)O)N; CC(=O)c1ccc(cc
    1)CC(C(=O)O)N; CC(=O)c1ccc(C[C@H](N)C(O)
    =O)cc1; O=C(O)C(N)Cc1ccc(cc1)C(=O)C    		 4-ACETYL-L-PHENYLALANINE;
    P-ACETYLPHENYLALANINE
    5222 4AG
    CHEMBL86122
    ZINC000043284771    		 0 C35 H68 O5 InChI=1S/C35H68O5/c1-3-5-
    7-9-11-13-15-17-19-21-23-
    25-27-29-34(37)39-32-33(3
    1-36)40-35(38)30-28-26-24
    -22-20-18-16-14-12-10-8-6
    -4-2/h33,36H,3-32H2,1-2H3
    /t33-/m1/s1;
    JEJLGIQLPYYGEE-MGBGTMOVSA-N    		 CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC
    CCCCCCCC; O=C(OC(COC(=O)CCCCCCCCCCCCCCC)
    CO)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)
    OC[CH](CO)OC(=O)CCCCCCCCCCCCCCC; CCCCCCC
    CCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCC
    CCCCCC    		 (2R)-3-HYDROXYPROPANE-1,2-DIYL DIHEXADECANOATE;
    SN-1,2-DIPALMITOYL DIACYLGLYCEROL
    5223 4AH
    CHEMBL206467
    ZINC000024715245    		 2 C39 H45 N5 O6 InChI=1S/C39H45N5O6/c1-38
    (2,3)34(42-37(48)50-4)35(
    46)43-44(24-27-16-18-28(1
    9-17-27)30-14-10-20-40-23
    -30)25-39(49,22-26-11-6-5
    -7-12-26)36(47)41-33-31-1
    5-9-8-13-29(31)21-32(33)4
    5/h5-20,23,32-34,45,49H,2
    1-22,24-25H2,1-4H3,(H,41,
    47)(H,42,48)(H,43,46)/t32
    -,33+,34-,39+/m1/s1;
    QPEXKJZILBODNL-NGXTUNLOSA-N    		 CC(C)(C)[C@@H](C(=O)N[N@](Cc1ccc(cc1)c2c
    ccnc2)C[C@@](Cc3ccccc3)(C(=O)N[C@H]4c5cc
    ccc5C[C@H]4O)O)NC(=O)OC; COC(=O)N[CH](C(
    =O)NN(Cc1ccc(cc1)c2cccnc2)C[C](O)(Cc3ccc
    cc3)C(=O)N[CH]4[CH](O)Cc5ccccc45)C(C)(C)
    C; O=C(NC2c1ccccc1CC2O)C(O)(Cc3ccccc3)CN
    (NC(=O)C(NC(=O)OC)C(C)(C)C)Cc5ccc(c4cccn
    c4)cc5; COC(=O)N[C@H](C(=O)NN(Cc1ccc(cc1
    )c2cccnc2)C[C@@](O)(Cc3ccccc3)C(=O)N[C@@
    H]4[C@H](O)Cc5ccccc45)C(C)(C)C; CC(C)(C)
    C(C(=O)NN(Cc1ccc(cc1)c2cccnc2)CC(Cc3cccc
    c3)(C(=O)NC4c5ccccc5CC4O)O)NC(=O)OC    		 {(1S)-1-[N'-[(2S)-2-HYDROXY-2-((1S,2R)-2-HYDROXY-INDAN-1-YLCARBAMOYL)-3-PHENYL-PROPYL]-N'-[4-(PYRIDINE-2-YL)-BENZYL]-HYDRAZINOCARBONYL]-2,2-DIMETHYL-PROPYL}-CARBAMIC ACID METHYL ESTER
    5224 4AI
    ZINC000103629296    		 1 C33 H44 N6 O4 InChI=1S/C33H44N6O4/c34-3
    3(35)36-19-9-16-27(31(42)
    37-21-23-10-3-1-4-11-23)3
    8-32(43)28-20-25-14-7-8-1
    5-26(25)22-39(28)30(41)18
    -17-29(40)24-12-5-2-6-13-
    24/h2,5-8,12-15,23,27-28H
    ,1,3-4,9-11,16-22H2,(H,37
    ,42)(H,38,43)(H4,34,35,36
    )/t27-,28-/m0/s1;
    KEDBAZLDJVHMAV-NSOVKSMOSA-N    		 [H]/N=C(/N)\NCCC[C@@H](C(=O)NCC1CCCCC1)N
    C(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)c4cc
    ccc4; NC(=N)NCCC[CH](NC(=O)[CH]1Cc2ccccc
    2CN1C(=O)CCC(=O)c3ccccc3)C(=O)NCC4CCCCC4
    ; NC(=N)NCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2
    CN1C(=O)CCC(=O)c3ccccc3)C(=O)NCC4CCCCC4;
    c1ccc(cc1)C(=O)CCC(=O)N2Cc3ccccc3CC2C(=
    O)NC(CCCNC(=N)N)C(=O)NCC4CCCCC4    		 (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;
    PS372424
    5225 4AJ
    ZINC000263621226    		 2 C14 H8 Cl2 N2 O3 InChI=1S/C14H8Cl2N2O3/c15
    -10-5-8(6-11(16)12(10)20)
    14-18-17-13(21-14)7-2-1-3
    -9(19)4-7/h1-6,19-20H;
    XNFPUJQYKUISED-UHFFFAOYSA-N    		 Oc1cccc(c1)c2oc(nn2)c3cc(Cl)c(O)c(Cl)c3;
    c1cc(cc(c1)O)c2nnc(o2)c3cc(c(c(c3)Cl)O)
    Cl; Clc3c(O)c(Cl)cc(c1nnc(o1)c2cccc(O)c2
    )c3    		 2,6-dichloro-4-[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenol
    5226 4AK
    ZINC000034117198    		 0 C6 H14 N2 O5 S InChI=1S/C6H14N2O5S/c7-5(
    6(9)10)3-1-2-4-8-14(11,12
    )13/h5,8H,1-4,7H2,(H,9,10
    )(H,11,12,13)/t5-/m0/s1;
    DROHJWVHGIXSPP-YFKPBYRVSA-N    		 N[CH](CCCCN[S](O)(=O)=O)C(O)=O; O=S(=O)(
    O)NCCCCC(C(=O)O)N; C(CCNS(=O)(=O)O)C[C@@
    H](C(=O)O)N; N[C@@H](CCCCN[S](O)(=O)=O)C
    (O)=O; C(CCNS(=O)(=O)O)CC(C(=O)O)N    		 N~6~-sulfo-L-lysine
    5227 4AL
    CHEMBL1230249
    ZINC000016696872    		 1 C8 H11 N O InChI=1S/C8H11NO/c9-5-7-1
    -3-8(6-10)4-2-7/h1-4,10H,
    5-6,9H2;
    WMOUKOAUAFESMR-UHFFFAOYSA-N    		 NCc1ccc(CO)cc1; c1cc(ccc1CN)CO [4-(aminomethyl)phenyl]methanol
    5228 4AM
    CHEMBL52270
    DB03321
    ZINC000005884083    		 3 C11 H18 N2 O7 InChI=1S/C11H18N2O7/c1-4(
    15)13-8-5(12)2-7(11(18)19
    )20-10(8)9(17)6(16)3-14/h
    2,5-6,8-10,14,16-17H,3,12
    H2,1H3,(H,13,15)(H,18,19)
    /t5-,6+,8+,9+,10+/m0/s1;
    NKENBBIXEGPQLS-UFGQHTETSA-N    		 CC(=O)N[C@@H]1[C@@H](N)C=C(O[C@H]1[C@H](
    O)[C@H](O)CO)C(O)=O; CC(=O)N[CH]1[CH](N)
    C=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O; CC(=O
    )NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)N; CC(=O)
    N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](C
    O)O)O)C(=O)O)N; O=C(O)C=1OC(C(O)C(O)CO)C
    (NC(=O)C)C(C=1)N    		 4-AMINO-2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID;
    4-amino-Neu5Ac2en
    5229 4AN
    CHEMBL338790
    DB07096
    ZINC000000008558    		 1 C12 H8 N2 O2 InChI=1S/C12H8N2O2/c13-9-
    5-4-8-10-6(9)2-1-3-7(10)1
    1(15)14-12(8)16/h1-5H,13H
    2,(H,14,15,16);
    SSMIFVHARFVINF-UHFFFAOYSA-N    		 c1cc2c(ccc3c2c(c1)C(=O)NC3=O)N; Nc1ccc2C
    (=O)NC(=O)c3cccc1c23; O=C2c1c3c(c(cc1)N)
    cccc3C(=O)N2    		 6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE;
    4-AMINO-1,8-NAPHTHALIMIDE
    5230 4AO
    CHEMBL1374061
    ZINC000008829687    		 1 C12 H15 N5 O InChI=1S/C12H15N5O/c1-3-1
    8-10-8-6-4-5-7(2)9(8)15-1
    2(16-10)17-11(13)14/h4-6H
    ,3H2,1-2H3,(H4,13,14,15,1
    6,17);
    FIIINVTXWYOJPG-UHFFFAOYSA-N    		 CCOc1c2cccc(c2nc(n1)N=C(N)N)C; CCOc1nc(N
    =C(N)N)nc2c(C)cccc12; n2c1c(cccc1C)c(OCC
    )nc2\N=C(/N)N    		 2-(4-ethoxy-8-methylquinazolin-2-yl)guanidine
    5231 4AP 6 C5 H7 N2 InChI=1S/C5H6N2/c6-5-1-3-
    7-4-2-5/h1-4H,(H2,6,7)/p+
    1;
    NUKYPUAOHBNCPY-UHFFFAOYSA-O    		 Nc1cc[nH+]cc1; c1c[nH+]ccc1N 4-AMINOPYRIDINE
    5232 4AQ
    ZINC000002466097    		 7 C16 H19 N3 InChI=1S/C16H19N3/c1-19-1
    0-4-5-14(19)12-17-9-8-13-
    11-18-16-7-3-2-6-15(13)16
    /h2-7,10-11,17-18H,8-9,12
    H2,1H3;
    JMDFJNUSALBEDM-UHFFFAOYSA-N    		 N(CCc2c1ccccc1nc2)Cc3cccn3C; Cn1cccc1CNC
    Cc2c[nH]c3c2cccc3; Cn1cccc1CNCCc2c[nH]c3
    ccccc23    		 2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]ethanamine
    5233 4AR 0 C16 H25 N4 O3 InChI=1S/C16H24N4O3/c1-10
    -5-3-6-11(2)14(10)15(22)2
    3-9-13(21)12(17)7-4-8-20-
    16(18)19/h3,5-6,12H,4,7-9
    ,17H2,1-2H3,(H4,18,19,20)
    /p+1/t12-/m0/s1;
    KMOPGYJBSQTHQA-LBPRGKRZSA-O    		 Cc1cccc(c1C(=O)OCC(=O)C(CCCNC(=[NH2+])N)
    N)C; O=C(OCC(=O)C(N)CCCNC(=[NH2+])\N)c1c
    (cccc1C)C; Cc1cccc(C)c1C(=O)OCC(=O)[CH](
    N)CCCNC(N)=[NH2+]; Cc1cccc(C)c1C(=O)OCC(
    =O)[C@@H](N)CCCNC(N)=[NH2+]; Cc1cccc(c1C
    (=O)OCC(=O)[C@H](CCCNC(=[NH2+])N)N)C    		 amino({(4S)-4-amino-6-[(2,6-dimethylbenzoyl)oxy]-5-oxohexyl}amino)methaniminium
    5234 4AS
    ZINC000002559719    		 1 C6 H11 N3 InChI=1S/C6H11N3/c1-7-5-6
    -8-3-4-9(6)2/h3-4,7H,5H2,
    1-2H3;
    YFSZWZHEKIMAJJ-UHFFFAOYSA-N    		 CNCc1nccn1C; n1ccn(c1CNC)C N-methyl-1-(1-methyl-1H-imidazol-2-yl)methanamine
    5235 4AT
    ZINC000000901275    		 2 C6 H10 O3 InChI=1S/C6H10O3/c1-5(7)3
    -2-4-6(8)9/h2-4H2,1H3,(H,
    8,9);
    MGTZCLMLSSAXLD-UHFFFAOYSA-N    		 O=C(C)CCCC(=O)O; CC(=O)CCCC(=O)O; CC(=O)
    CCCC(O)=O    		 5-OXOHEXANOIC ACID;
    4-ACETYLBUTYRIC ACID
    5236 4AU
    CHEMBL2089060
    ZINC000084689594    		 1 C12 H9 N3 O InChI=1S/C12H9N3O/c16-11(
    10-6-3-7-13-10)12-14-8-4-
    1-2-5-9(8)15-12/h1-7,13H,
    (H,14,15);
    WKGKIJSPPFRZEQ-UHFFFAOYSA-N    		 O=C(c2nc1ccccc1n2)c3cccn3; O=C(c1[nH]ccc
    1)c2[nH]c3ccccc3n2; c1ccc2c(c1)[nH]c(n2)
    C(=O)c3ccc[nH]3    		 1H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone
    5237 4AV
    ZINC000004218910    		 3 C8 H9 Cl N2 O2 InChI=1S/C8H9ClN2O2/c1-10
    -5-6-4-7(11(12)13)2-3-8(6
    )9/h2-4,10H,5H2,1H3;
    YRTNCUPHKWUHMQ-UHFFFAOYSA-N    		 Clc1ccc(cc1CNC)[N+]([O-])=O; CNCc1cc(ccc
    1Cl)[N+](=O)[O-]; CNCc1cc(ccc1Cl)[N+]([O
    -])=O    		 1-(2-chloro-5-nitrophenyl)-N-methylmethanamine
    5238 4AW
    ZINC000083285200    		 0 C10 H11 N3 O2 InChI=1S/C10H11N3O2/c11-7
    (10(14)15)4-6-5-13-8-2-1-
    3-12-9(6)8/h1-3,5,7,13H,4
    ,11H2,(H,14,15)/t7-/m0/s1;
    FICCYWIDRZLXIS-ZETCQYMHSA-N    		 N[CH](Cc1c[nH]c2cccnc12)C(O)=O; c1cc2c(c
    (c[nH]2)CC(C(=O)O)N)nc1; c1cc2c(c(c[nH]2
    )C[C@@H](C(=O)O)N)nc1; N[C@@H](Cc1c[nH]c
    2cccnc12)C(O)=O; O=C(O)C(N)Cc2c1ncccc1nc
    2    		 4-AZATRYPTOPHAN
    5239 4AX
    CHEMBL771
    DB00260
    ZINC000034676245    		 3 C3 H6 N2 O2 InChI=1S/C3H6N2O2/c4-2-1-
    7-5-3(2)6/h2H,1,4H2,(H,5,
    6)/t2-/m1/s1;
    DYDCUQKUCUHJBH-UWTATZPHSA-N    		 C1C(C(=O)NO1)N; O=C1NOCC1N; N[C@@H]1CONC
    1=O; C1[C@H](C(=O)NO1)N; N[CH]1CONC1=O    		 (R)-4-AMINO-ISOXAZOLIDIN-3-ONE
    5240 4AY
    CHEMBL101846
    ZINC000000035771    		 1 C8 H7 Br O2 InChI=1S/C8H7BrO2/c9-5-6-
    1-3-7(4-2-6)8(10)11/h1-4H
    ,5H2,(H,10,11);
    CQQSQBRPAJSTFB-UHFFFAOYSA-N    		 BrCc1ccc(C(=O)O)cc1; c1cc(ccc1CBr)C(=O)O
    ; OC(=O)c1ccc(CBr)cc1    		 4-(bromomethyl)benzoic acid
    5241 4AZ
    CHEMBL328875
    DB13244
    ZINC000012359009    		 1 C8 H9 N O2 InChI=1S/C8H9NO2/c9-5-6-1
    -3-7(4-2-6)8(10)11/h1-4H,
    5,9H2,(H,10,11);
    QCTBMLYLENLHLA-UHFFFAOYSA-N    		 c1cc(ccc1CN)C(=O)O; NCc1ccc(cc1)C(O)=O 4-(aminomethyl)benzoic acid
    5242 4B0
    CHEMBL456634
    ZINC000040379488    		 4 C9 H7 Br4 N3 O InChI=1S/C9H7Br4N3O/c10-4
    -5(11)7(13)9-8(6(4)12)14-
    15-16(9)2-1-3-17/h17H,1-3
    H2;
    VXLNELSTYPRMEW-UHFFFAOYSA-N    		 C(Cn1c2c(c(c(c(c2Br)Br)Br)Br)nn1)CO; OCC
    Cn1nnc2c(Br)c(Br)c(Br)c(Br)c12; Brc2c1c(
    nnn1CCCO)c(Br)c(Br)c2Br    		 3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol
    5243 4B1
    ZINC000263621092    		 2 C30 H29 N5 O8 S2 InChI=1S/C30H29N5O8S2/c36
    -34(37)25-14-16-27(17-15-
    25)44(40,41)32(21-23-8-3-
    1-4-9-23)29-19-31-20-30(2
    9)33(22-24-10-5-2-6-11-24
    )45(42,43)28-13-7-12-26(1
    8-28)35(38)39/h1-18,29-31
    H,19-22H2/t29-,30-/m0/s1;
    UIVYXDOCCSVDSG-KYJUHHDHSA-N    		 c1ccc(cc1)CN(C2CNCC2N(Cc3ccccc3)S(=O)(=O
    )c4cccc(c4)[N+](=O)[O-])S(=O)(=O)c5ccc(c
    c5)[N+](=O)[O-]; [O-][N+](=O)c1ccc(cc1)[
    S](=O)(=O)N(Cc2ccccc2)[C@H]3CNC[C@@H]3N(
    Cc4ccccc4)[S](=O)(=O)c5cccc(c5)[N+]([O-]
    )=O; O=S(=O)(N(C3C(N(Cc1ccccc1)S(=O)(=O)
    c2ccc([N+]([O-])=O)cc2)CNC3)Cc4ccccc4)c5
    cc([N+]([O-])=O)ccc5; [O-][N+](=O)c1ccc(
    cc1)[S](=O)(=O)N(Cc2ccccc2)[CH]3CNC[CH]3
    N(Cc4ccccc4)[S](=O)(=O)c5cccc(c5)[N+]([O
    -])=O; c1ccc(cc1)CN([C@H]2CNC[C@@H]2N(Cc
    3ccccc3)S(=O)(=O)c4cccc(c4)[N+](=O)[O-])
    S(=O)(=O)c5ccc(cc5)[N+](=O)[O-]    		 N-benzyl-N-[(3S,4S)-4-{benzyl[(4-nitrophenyl)sulfonyl]amino}pyrrolidin-3-yl]-3-nitrobenzenesulfonamide
    5244 4B2
    CHEMBL2333941
    DB13065
    ZINC000052509444    		 2 C15 H14 F2 N4 S InChI=1S/C15H14F2N4S/c1-1
    5(2-3-22-14(18)21-15)11-4
    -10(12(16)5-13(11)17)9-6-
    19-8-20-7-9/h4-8H,2-3H2,1
    H3,(H2,18,21)/t15-/m0/s1;
    MJQMRGWYPNIERM-HNNXBMFYSA-N    		 Fc2c(c1cncnc1)cc(c(F)c2)C3(N=C(SCC3)N)C;
    C[C@]1(CCSC(=N1)N)c2cc(c(cc2F)F)c3cncnc
    3; C[C@]1(CCSC(=N1)N)c2cc(c(F)cc2F)c3cnc
    nc3; CC1(CCSC(=N1)N)c2cc(c(cc2F)F)c3cncn
    c3; C[C]1(CCSC(=N1)N)c2cc(c(F)cc2F)c3cnc
    nc3    		 (4S)-4-[2,4-difluoro-5-(pyrimidin-5-yl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine;
    LY2811376;
    BACE inhibitor
    5245 4B3
    CHEMBL243942
    ZINC000016052430    		 1 C23 H28 Br N O5 S InChI=1S/C23H28BrNO5S/c1-
    22(2)9-15(10-23(3,4)12-22
    )25-14-7-5-6-13(8-14)19-1
    7(24)18(30-11-16(26)27)20
    (31-19)21(28)29/h5-8,15,2
    5H,9-12H2,1-4H3,(H,26,27)
    (H,28,29);
    OSQARHVGUZHHGT-UHFFFAOYSA-N    		 CC1(C)CC(CC(C)(C)C1)Nc2cccc(c2)c3sc(C(O)
    =O)c(OCC(O)=O)c3Br; O=C(O)c3sc(c1cc(ccc1
    )NC2CC(C)(C)CC(C)(C)C2)c(Br)c3OCC(=O)O;
    CC1(CC(CC(C1)(C)C)Nc2cccc(c2)c3c(c(c(s3)
    C(=O)O)OCC(=O)O)Br)C    		 4-BROMO-3-(CARBOXYMETHOXY)-5-{3-[(3,3,5,5-TETRAMETHYLCYCLOHEXYL)AMINO]PHENYL}THIOPHENE-2-CARBOXYLIC ACID
    5246 4B5
    CHEMBL289195
    ZINC000003933965    		 2 C39 H52 N4 O6 InChI=1S/C39H52N4O6/c1-26
    (2)21-33(37(47)41-32(35(4
    0)45)24-29-19-13-8-14-20-
    29)42-36(46)30(22-27-15-9
    -6-10-16-27)25-34(44)31(2
    3-28-17-11-7-12-18-28)43-
    38(48)49-39(3,4)5/h6-20,2
    6,30-34,44H,21-25H2,1-5H3
    ,(H2,40,45)(H,41,47)(H,42
    ,46)(H,43,48)/t30-,31+,32
    +,33+,34+/m1/s1;
    MURCDOXDAHPNRQ-OWIQAHIBSA-N    		 CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)N)NC(=O)C
    (Cc2ccccc2)CC(C(Cc3ccccc3)NC(=O)OC(C)(C)
    C)O; CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1
    )C(=O)N)NC(=O)[C@H](Cc2ccccc2)C[C@@H]([C
    @H](Cc3ccccc3)NC(=O)OC(C)(C)C)O; CC(C)C[
    C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1cccc
    c1)NC(=O)OC(C)(C)C)Cc2ccccc2)C(=O)N[C@@H
    ](Cc3ccccc3)C(N)=O; CC(C)C[CH](NC(=O)[CH
    ](C[CH](O)[CH](Cc1ccccc1)NC(=O)OC(C)(C)C
    )Cc2ccccc2)C(=O)N[CH](Cc3ccccc3)C(N)=O;
    O=C(N)C(NC(=O)C(NC(=O)C(Cc1ccccc1)CC(O)C
    (NC(=O)OC(C)(C)C)Cc2ccccc2)CC(C)C)Cc3ccc
    cc3    		 N-{(2R,4S,5S)-2-benzyl-5-[(tert-butoxycarbonyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-leucyl-L-phenylalaninamide
    5247 4B6 2 C17 H14 F N3 O S InChI=1S/C17H14FN3OS/c1-1
    1(22)19-13-8-6-12(7-9-13)
    16-10-23-17(21-16)20-15-5
    -3-2-4-14(15)18/h2-10H,1H
    3,(H,19,22)(H,20,21);
    WXSPVANDYDKIDO-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)c2csc(n2)Nc3ccccc3F; CC
    (=O)Nc1ccc(cc1)c2csc(Nc3ccccc3F)n2; CC(=
    O)Nc1ccc(cc1)c1csc(Nc2ccccc2F)n1    		 N-{4-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]phenyl}acetamide
    5248 4B7
    ZINC000584904646    		 3 C27 H29 N7 O3 S InChI=1S/C27H29N7O3S/c1-1
    9-29-24(17-25(30-19)34-13
    -11-33(12-14-34)15-16-35)
    32-27-28-18-23(38-27)26(3
    6)31-20-7-9-22(10-8-20)37
    -21-5-3-2-4-6-21/h2-10,17
    -18,35H,11-16H2,1H3,(H,31
    ,36)(H,28,29,30,32);
    QUFCHHSHOLSVOT-UHFFFAOYSA-N    		 Cc1nc(Nc2sc(cn2)C(=O)Nc3ccc(Oc4ccccc4)cc
    3)cc(n1)N5CCN(CCO)CC5; Cc1nc(cc(n1)N2CCN
    (CC2)CCO)Nc3ncc(s3)C(=O)Nc4ccc(cc4)Oc5cc
    ccc5; O=C(c1sc(nc1)Nc3nc(nc(N2CCN(CCO)CC
    2)c3)C)Nc5ccc(Oc4ccccc4)cc5    		 2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
    5249 4B8
    ZINC000263621334    		 1 C14 H8 Cl2 N2 O3 InChI=1S/C14H8Cl2N2O3/c15
    -10-5-8(6-11(16)12(10)20)
    14-18-17-13(21-14)7-1-3-9
    (19)4-2-7/h1-6,19-20H;
    ZFNJTKVOZGKOOB-UHFFFAOYSA-N    		 c1cc(ccc1c2nnc(o2)c3cc(c(c(c3)Cl)O)Cl)O;
    Clc3c(O)c(Cl)cc(c1nnc(o1)c2ccc(O)cc2)c3
    ; Oc1ccc(cc1)c2oc(nn2)c3cc(Cl)c(O)c(Cl)c
    3    		 2,6-dichloro-4-[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenol
    5250 4BA
    ZINC000006506101    		 0 C11 H13 N O4 InChI=1S/C11H13NO4/c13-10
    (14)5-6-12-7-8-1-3-9(4-2-
    8)11(15)16/h1-4,12H,5-7H2
    ,(H,13,14)(H,15,16);
    DRKHULAQAPAOAI-UHFFFAOYSA-N    		 O=C(O)c1ccc(cc1)CNCCC(=O)O; OC(=O)CCNCc1
    ccc(cc1)C(O)=O; c1cc(ccc1CNCCC(=O)O)C(=O
    )O    		 4-[(2-CARBOXY-ETHYLAMINO)-METHYL]-BENZOIC ACID
    5251 4BB
    CHEMBL492320
    DB07097
    ZINC000040952223    		 4 C18 H18 Br2 N2 O3 InChI=1S/C18H18Br2N2O3/c1
    -18(2,3)12-6-4-10(5-7-12)
    17(25)22-21-9-11-8-13(19)
    16(24)14(20)15(11)23/h4-9
    ,23-24H,1-3H3,(H,22,25)/b
    21-9+;
    FVJUELRQTOWYRY-ZVBGSRNCSA-N    		 CC(C)(C)c1ccc(cc1)C(=O)N/N=C/c2cc(c(c(c2
    O)Br)O)Br; CC(C)(C)c1ccc(cc1)C(=O)N\N=C\
    c2cc(Br)c(O)c(Br)c2O; CC(C)(C)c1ccc(cc1)
    C(=O)NN=Cc2cc(Br)c(O)c(Br)c2O; Brc1cc(c(
    O)c(Br)c1O)\C=N\NC(=O)c2ccc(cc2)C(C)(C)C
    ; CC(C)(C)c1ccc(cc1)C(=O)NN=Cc2cc(c(c(c2
    O)Br)O)Br    		 4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
    5252 4BC
    CHEMBL178130
    DB02840
    ZINC000008466460    		 2 C19 H16 N2 O6 InChI=1S/C19H16N2O6/c1-2-
    9-5-11(13(23)7-12(9)22)17
    -16(18(19(24)25)21-20-17)
    10-3-4-14-15(6-10)27-8-26
    -14/h3-7,22-23H,2,8H2,1H3
    ,(H,20,21)(H,24,25);
    LCTWZJKHOGKNMX-UHFFFAOYSA-N    		 CCc1cc(c(cc1O)O)c2c(c([nH]n2)C(=O)O)c3cc
    c4c(c3)OCO4; O=C(O)c4nnc(c1cc(c(O)cc1O)C
    C)c4c2ccc3OCOc3c2; CCc1cc(c(O)cc1O)c2n[n
    H]c(C(O)=O)c2c3ccc4OCOc4c3    		 4-(1,3-BENZODIOXOL-5-YL)-5-(5-ETHYL-2,4-DIHYDROXYPHENYL)-2H-PYRAZOLE-3-CARBOXYLIC ACID
    5253 4BD
    ZINC000039273511    		 1 C11 H17 F2 N2 O13 P3 InChI=1S/C11H17F2N2O13P3/
    c1-5-3-15(10(18)14-9(5)17
    )8-2-6(16)7(27-8)4-26-29(
    19,20)11(12,13)30(21,22)2
    8-31(23,24)25/h3,6-8,16H,
    2,4H2,1H3,(H,19,20)(H,21,
    22)(H,14,17,18)(H2,23,24,
    25)/t6-,7+,8+/m0/s1;
    WQZXQECPJNOPSV-XLPZGREQSA-N    		 O=P(O)(O)OP(=O)(O)C(F)(F)P(=O)(O)OCC2OC(
    N1C(=O)NC(=O)C(=C1)C)CC2O; CC1=CN([C@H]2
    C[C@H](O)[C@@H](CO[P@](O)(=O)C(F)(F)[P@@
    ](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O; CC1=
    CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[
    P@](=O)(C(F)(F)[P@](=O)(O)OP(=O)(O)O)O)O
    ; CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)C
    (F)(F)[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1
    =O; CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(
    C(F)(F)P(=O)(O)OP(=O)(O)O)O)O    		 5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]thymidine
    5254 4BE
    CHEMBL474857
    DB07098
    ZINC000040900664    		 3 C14 H9 Br3 N2 O3 InChI=1S/C14H9Br3N2O3/c15
    -9-3-1-7(2-4-9)14(22)19-1
    8-6-8-5-10(16)13(21)11(17
    )12(8)20/h1-6,20-21H,(H,1
    9,22)/b18-6+;
    HKNUDJDAVYPTGD-NGYBGAFCSA-N    		 Oc1c(Br)cc(C=NNC(=O)c2ccc(Br)cc2)c(O)c1B
    r; Brc1cc(c(O)c(Br)c1O)\C=N\NC(=O)c2ccc(
    Br)cc2; c1cc(ccc1C(=O)NN=Cc2cc(c(c(c2O)B
    r)O)Br)Br; c1cc(ccc1C(=O)N/N=C/c2cc(c(c(
    c2O)Br)O)Br)Br; Oc1c(Br)cc(/C=N/NC(=O)c2
    ccc(Br)cc2)c(O)c1Br    		 4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
    5255 4BF
    ZINC000000032333    		 1 C9 H10 Br N O2 InChI=1S/C9H10BrNO2/c10-7
    -3-1-6(2-4-7)5-8(11)9(12)
    13/h1-4,8H,5,11H2,(H,12,1
    3)/t8-/m0/s1;
    PEMUHKUIQHFMTH-QMMMGPOBSA-N    		 c1cc(ccc1C[C@@H](C(=O)O)N)Br; N[C@@H](Cc
    1ccc(Br)cc1)C(O)=O; N[CH](Cc1ccc(Br)cc1)
    C(O)=O; c1cc(ccc1CC(C(=O)O)N)Br; Brc1ccc
    (cc1)CC(C(=O)O)N    		 4-BROMO-L-PHENYLALANINE;
    P-BROMO-L-PHENYLALANINE
    5256 4BG
    CHEMBL479960
    DB07099
    ZINC000011957004    		 1 C15 H16 N2 O2 InChI=1S/C15H16N2O2/c16-1
    0-15(18)17-13-6-8-14(9-7-
    13)19-11-12-4-2-1-3-5-12/
    h1-9H,10-11,16H2,(H,17,18
    );
    YJPUATSIKWOSST-UHFFFAOYSA-N    		 O=C(Nc2ccc(OCc1ccccc1)cc2)CN; NCC(=O)Nc1
    ccc(OCc2ccccc2)cc1; c1ccc(cc1)COc2ccc(cc
    2)NC(=O)CN    		 N-[4-(benzyloxy)phenyl]glycinamide;
    2-amino-N-[4-(phenylmethoxy)phenyl]-acetamide
    5257 4BH
    CHEMBL380888
    DB07100
    ZINC000003820735    		 1 C13 H15 Cl N4 O2 InChI=1S/C13H15ClN4O2/c14
    -9-5-8(11(19)6-12(9)20)13
    -10(7-16-17-13)18-3-1-15-
    2-4-18/h5-7,15,19-20H,1-4
    H2,(H,16,17);
    RFPHEBUOQYYPDO-UHFFFAOYSA-N    		 c1c(c(cc(c1Cl)O)O)c2c(cn[nH]2)N3CCNCC3;
    Oc1cc(O)c(cc1Cl)c2[nH]ncc2N3CCNCC3; Clc1
    cc(c(O)cc1O)c2c(cnn2)N3CCNCC3    		 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL
    5258 4BI
    CHEMBL3259898
    ZINC000098208482    		 2 C22 H22 Cl N O3 InChI=1S/C22H22ClNO3/c1-1
    3-18(20(21(25)26)27-22(2,
    3)4)19(14-9-11-15(23)12-1
    0-14)16-7-5-6-8-17(16)24-
    13/h5-12,20H,1-4H3,(H,25,
    26)/t20-/m0/s1;
    BCLKGXWEVQRUHG-FQEVSTJZSA-N    		 Cc1nc2ccccc2c(c3ccc(Cl)cc3)c1[C@H](OC(C)
    (C)C)C(O)=O; Cc1c(c(c2ccccc2n1)c3ccc(cc3
    )Cl)C(C(=O)O)OC(C)(C)C; Cc1c(c(c2ccccc2n
    1)c3ccc(cc3)Cl)[C@@H](C(=O)O)OC(C)(C)C;
    Cc1nc2ccccc2c(c3ccc(Cl)cc3)c1[CH](OC(C)(
    C)C)C(O)=O; O=C(O)C(OC(C)(C)C)c1c(c2cccc
    c2nc1C)c3ccc(Cl)cc3    		 (2S)-tert-butoxy[4-(4-chlorophenyl)-2-methylquinolin-3-yl]ethanoic acid
    5259 4BJ
    CHEMBL3775263
    ZINC000263620865    		 3 C30 H29 N3 O7 S InChI=1S/C30H29N3O7S/c1-3
    2-25-17-24(31-41(35,36)23
    -13-14-27(37-3)29(16-23)3
    8-4)28(18-26(25)33(2)30(3
    2)34)40-22-12-8-11-21(15-
    22)39-19-20-9-6-5-7-10-20
    /h5-18,31H,19H2,1-4H3;
    OVQRUFSHJHJYMA-UHFFFAOYSA-N    		 CN1c2cc(c(cc2N(C1=O)C)Oc3cccc(c3)OCc4ccc
    cc4)NS(=O)(=O)c5ccc(c(c5)OC)OC; COc1ccc(
    cc1OC)[S](=O)(=O)Nc2cc3N(C)C(=O)N(C)c3cc
    2Oc4cccc(OCc5ccccc5)c4; O=S(=O)(c1cc(OC)
    c(OC)cc1)Nc4cc5c(cc4Oc3cccc(OCc2ccccc2)c
    3)N(C(=O)N5C)C    		 N-{6-[3-(benzyloxy)phenoxy]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}-3,4-dimethoxybenzenesulfonamide
    5260 4BK
    CHEMBL3774507
    ZINC000263620961    		 1 C24 H29 N5 O5 S InChI=1S/C24H29N5O5S/c1-1
    5(2)14-33-17-8-7-9-18(10-
    17)34-22-12-21-20(28(5)24
    (30)29(21)6)11-19(22)26-3
    5(31,32)23-13-27(4)16(3)2
    5-23/h7-13,15,26H,14H2,1-
    6H3;
    QYVGOEVQCUQELI-UHFFFAOYSA-N    		 O=S(=O)(c1nc(n(c1)C)C)Nc3cc4c(cc3Oc2cccc
    (OCC(C)C)c2)N(C(=O)N4C)C; Cc1nc(cn1C)S(=
    O)(=O)Nc2cc3c(cc2Oc4cccc(c4)OCC(C)C)N(C(
    =O)N3C)C; CC(C)COc1cccc(Oc2cc3N(C)C(=O)N
    (C)c3cc2N[S](=O)(=O)c4cn(C)c(C)n4)c1    		 N-{1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}-1,2-dimethyl-1H-imidazole-4-sulfonamide
    5261 4BL
    CHEMBL596007
    ZINC000002582714    		 3 C10 H9 N O2 InChI=1S/C10H9NO2/c1-6-2-
    3-7-5-9(10(12)13)11-8(7)4
    -6/h2-5,11H,1H3,(H,12,13);
    ZKGSVVHFMZASJS-UHFFFAOYSA-N    		 O=C(O)c2cc1ccc(cc1n2)C; Cc1ccc2cc([nH]c2
    c1)C(=O)O; Cc1ccc2cc([nH]c2c1)C(O)=O    		 6-methyl-1H-indole-2-carboxylic acid
    5262 4BM
    CHEMBL507361
    DB07101
    ZINC000003938683    		 7 C16 H14 F3 I N2 O4 InChI=1S/C16H14F3IN2O4/c1
    7-11-3-2-10(16(25)22-26-7
    -9(24)6-23)15(14(11)19)21
    -13-4-1-8(20)5-12(13)18/h
    1-5,9,21,23-24H,6-7H2,(H,
    22,25)/t9-/m1/s1;
    SUDAHWBOROXANE-SECBINFHSA-N    		 c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)NOC[C@
    @H](CO)O; O=C(NOCC(O)CO)c1c(c(F)c(F)cc1)
    Nc2ccc(I)cc2F; c1cc(c(cc1I)F)Nc2c(ccc(c2
    F)F)C(=O)NOCC(CO)O; OC[CH](O)CONC(=O)c1c
    cc(F)c(F)c1Nc2ccc(I)cc2F; OC[C@@H](O)CON
    C(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F    		 N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide
    5263 4BN 2 C43 H66 N7 O18 P3 S InChI=1S/C43H66N7O18P3S/c
    1-23(27-8-9-28-26-7-6-24-
    18-25(51)10-13-42(24,4)29
    (26)11-14-43(27,28)5)40(5
    6)72-17-16-45-31(52)12-15
    -46-38(55)35(54)41(2,3)20
    -65-71(62,63)68-70(60,61)
    64-19-30-34(67-69(57,58)5
    9)33(53)39(66-30)50-22-49
    -32-36(44)47-21-48-37(32)
    50/h18,21-23,26-30,33-35,
    39,53-54H,6-17,19-20H2,1-
    5H3,(H,45,52)(H,46,55)(H,
    60,61)(H,62,63)(H2,44,47,
    48)(H2,57,58,59)/t23-,26-
    ,27+,28-,29-,30+,33+,34+,
    35-,39+,42-,43+/m0/s1;
    CJJBDUCNUMWUJX-ZKTJOKCMSA-N    		 CC(C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(
    =O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O
    P(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)OP
    (=O)(O)O)O; C[C@@H]([C@H]1CC[C@@H]2[C@@]
    1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C
    (=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=
    O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H
    ](O5)n6cnc7c6ncnc7N)O)OP(=O)(O)O)O; C[CH
    ]([CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[
    CH]3CC[C]12C)C(=O)SCCNC(=O)CCNC(=O)[CH](
    O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]5O
    [CH]([CH](O)[CH]5O[P](O)(O)=O)n6cnc7c(N)
    ncnc67; C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC
    4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)S
    CCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(
    =O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@
    @H]5O[P](O)(O)=O)n6cnc7c(N)ncnc67; O=C7C
    =C6CCC5C(CCC1(C)C5CCC1C(C(=O)SCCNC(=O)CC
    NC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC4
    OC(n3cnc2c(ncnc23)N)C(O)C4OP(=O)(O)O)C)C
    6(C)CC7    		 3-oxo-4-pregnene-20-carboxyl-Coenzyme A
    5264 4BO
    CHEMBL477307    		 1 C17 H18 N2 O4 InChI=1S/C17H18N2O4/c18-1
    5(10-16(20)21)17(22)19-13
    -6-8-14(9-7-13)23-11-12-4
    -2-1-3-5-12/h1-9,15H,10-1
    1,18H2,(H,19,22)(H,20,21)
    /t15-/m0/s1;
    VTMSXGVEMJOFRJ-HNNXBMFYSA-N    		 c1ccc(cc1)COc2ccc(cc2)NC(=O)C(CC(=O)O)N;
    N[C@@H](CC(O)=O)C(=O)Nc1ccc(OCc2ccccc2)
    cc1; c1ccc(cc1)COc2ccc(cc2)NC(=O)[C@H](C
    C(=O)O)N; O=C(O)CC(N)C(=O)Nc2ccc(OCc1ccc
    cc1)cc2; N[CH](CC(O)=O)C(=O)Nc1ccc(OCc2c
    cccc2)cc1    		 (3S)-3-amino-4-oxo-4-[(4-phenylmethoxyphenyl)amino]butanoic acid
    5265 4BP
    ZINC000000362877    		 0 C14 H12 Br2 InChI=1S/C14H12Br2/c15-9-
    11-1-5-13(6-2-11)14-7-3-1
    2(10-16)4-8-14/h1-8H,9-10
    H2;
    HMUGRILXVBKBID-UHFFFAOYSA-N    		 BrCc2ccc(c1ccc(cc1)CBr)cc2; BrCc1ccc(cc1
    )c2ccc(CBr)cc2; c1cc(ccc1CBr)c2ccc(cc2)C
    Br    		 4,4'-bis(bromomethyl)biphenyl
    5266 4BQ
    CHEMBL478381
    DB07102
    ZINC000024975367    		 1 C18 H20 N2 O4 InChI=1S/C18H20N2O4/c19-1
    6(18(22)23)10-11-17(21)20
    -14-6-8-15(9-7-14)24-12-1
    3-4-2-1-3-5-13/h1-9,16H,1
    0-12,19H2,(H,20,21)(H,22,
    23)/t16-/m0/s1;
    BYSBXIPCDJNEBG-INIZCTEOSA-N    		 c1ccc(cc1)COc2ccc(cc2)NC(=O)CCC(C(=O)O)N
    ; N[C@@H](CCC(=O)Nc1ccc(OCc2ccccc2)cc1)C
    (O)=O; c1ccc(cc1)COc2ccc(cc2)NC(=O)CC[C@
    @H](C(=O)O)N; O=C(O)C(N)CCC(=O)Nc2ccc(OC
    c1ccccc1)cc2; N[CH](CCC(=O)Nc1ccc(OCc2cc
    ccc2)cc1)C(O)=O    		 (2S)-2-amino-5-oxo-5-[(4-phenylmethoxyphenyl)amino]pentanoic acid;
    N-[4-(phenylmethoxy)phenyl]-L-glutamine
    5267 4BR
    DB07103    		 1 C9 H12 O3 P InChI=1S/C9H13O3P/c1-8-2-
    4-9(5-3-8)12-6-7-13(10)11
    /h2-5,13H,6-7H2,1H3,(H,10
    ,11)/p-1;
    SATOOOGJLDLPLZ-UHFFFAOYSA-M    		 Cc1ccc(OCC[PH]([O-])=O)cc1; Cc1ccc(cc1)O
    CCP(=O)[O-]; [O-]P(=O)CCOc1ccc(cc1)C; Cc
    1ccc(cc1)OCC[P@H](=O)[O-]    		 2-(4-METHYLPHENOXY)ETHYLPHOSPHINATE
    5268 4BS
    CHEMBL478718
    DB07104    		 1 C17 H20 N2 O2 InChI=1S/C17H20N2O2/c18-1
    2-4-7-17(20)19-15-8-10-16
    (11-9-15)21-13-14-5-2-1-3
    -6-14/h1-3,5-6,8-11H,4,7,
    12-13,18H2,(H,19,20);
    QTWBKNVNGVYTNZ-UHFFFAOYSA-N    		 O=C(Nc2ccc(OCc1ccccc1)cc2)CCCN; c1ccc(cc
    1)COc2ccc(cc2)NC(=O)CCCN; NCCCC(=O)Nc1cc
    c(OCc2ccccc2)cc1    		 4-amino-N-[4-(benzyloxy)phenyl]butanamide
    5269 4BT
    CHEMBL444422
    DB02141
    ZINC000003806238    		 2 C12 H18 N4 S2 InChI=1S/C12H18N4S2/c13-1
    1(14)17-7-5-9-1-2-10(4-3-
    9)6-8-18-12(15)16/h1-4H,5
    -8H2,(H3,13,14)(H3,15,16);
    FZWGDUUJDZCYJR-UHFFFAOYSA-N    		 NC(=N)SCCc1ccc(CCSC(N)=N)cc1; [H]N=C(N)S
    CCc1ccc(cc1)CCSC(=N)N; S(C(=[N@H])N)CCc1
    ccc(cc1)CCSC(=[N@H])N; [H]/N=C(/N)\SCCc1
    ccc(cc1)CCSC(=N)N    		 2-{2-[4-(2-CARBAMIMIDOYLSULFANYL-ETHYL)-PHENYL]-ETHYL}-ISOTHIOUREA;
    S,S'-(1,4-PHENYLENE-BIS(1,2-ETHANEDIYL))BIS-ISOTHIOUREA
    5270 4BU
    ZINC000039086029    		 1 C19 H22 N2 O5 InChI=1S/C19H22N2O5/c20-1
    6(19(24)25)10-11-18(23)21
    -14-6-8-15(9-7-14)26-12-1
    7(22)13-4-2-1-3-5-13/h1-9
    ,16-17,22H,10-12,20H2,(H,
    21,23)(H,24,25)/t16-,17+/
    m0/s1;
    HHPPMARBWOSMFL-DLBZAZTESA-N    		 c1ccc(cc1)C(COc2ccc(cc2)NC(=O)CCC(C(=O)O
    )N)O; c1ccc(cc1)[C@@H](COc2ccc(cc2)NC(=O
    )CC[C@@H](C(=O)O)N)O; N[CH](CCC(=O)Nc1cc
    c(OC[CH](O)c2ccccc2)cc1)C(O)=O; N[C@@H](
    CCC(=O)Nc1ccc(OC[C@@H](O)c2ccccc2)cc1)C(
    O)=O; O=C(O)C(N)CCC(=O)Nc2ccc(OCC(O)c1cc
    ccc1)cc2    		 (2S)-2-amino-5-[[4-[(2S)-2-hydroxy-2-phenyl-ethoxy]phenyl]amino]-5-oxo-pentanoic acid
    5271 4BV
    ZINC000263621239    		 1 C24 H27 N5 O6 S InChI=1S/C24H27N5O6S/c1-2
    7-12-23(25-15-27)36(31,32
    )26-19-10-20-21(29(3)24(3
    0)28(20)2)11-22(19)35-18-
    6-4-5-17(9-18)34-14-16-7-
    8-33-13-16/h4-6,9-12,15-1
    6,26H,7-8,13-14H2,1-3H3/t
    16-/m0/s1;
    XUYARXQUNNANMN-INIZCTEOSA-N    		 Cn1cc(nc1)S(=O)(=O)Nc2cc3c(cc2Oc4cccc(c4
    )OC[C@H]5CCOC5)N(C(=O)N3C)C; O=S(=O)(c1n
    cn(c1)C)Nc4cc5c(cc4Oc3cc(OCC2CCOC2)ccc3)
    N(C(=O)N5C)C; Cn1cc(nc1)S(=O)(=O)Nc2cc3c
    (cc2Oc4cccc(c4)OCC5CCOC5)N(C(=O)N3C)C; C
    n1cnc(c1)[S](=O)(=O)Nc2cc3N(C)C(=O)N(C)c
    3cc2Oc4cccc(OC[CH]5CCOC5)c4; Cn1cnc(c1)[
    S](=O)(=O)Nc2cc3N(C)C(=O)N(C)c3cc2Oc4ccc
    c(OC[C@H]5CCOC5)c4    		 N-(1,3-dimethyl-2-oxo-6-{3-[(3S)-tetrahydrofuran-3-ylmethoxy]phenoxy}-2,3-dihydro-1H-benzimidazol-5-yl)-1-methyl-1H-imidazole-4-sulfonamide
    5272 4BW
    CHEMBL4449584
    ZINC000095626233    		 40 C20 H24 N10 O13 P2 InChI=1S/C20H24N10O13P2/c
    21-14-8-15(24-3-23-14)29(
    4-25-8)18-10(31)12-6(40-1
    8)1-38-45(36,37)43-13-7(2
    -39-44(34,35)42-12)41-19(
    11(13)32)30-5-26-9-16(30)
    27-20(22)28-17(9)33/h3-7,
    10-13,18-19,31-32H,1-2H2,
    (H,34,35)(H,36,37)(H2,21,
    23,24)(H3,22,27,28,33)/t6
    -,7-,10-,11-,12-,13-,18-,
    19-/m1/s1;
    RFCBNSCSPXMEBK-INFSMZHSSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5
    C(COP(=O)(O4)O)OC(C5O)n6cnc7c6N=C(NC7=O)
    N)O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](
    [C@H]4[C@H](O3)COP(=O)(O[C@@H]5[C@@H](CO
    P(=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c6N=C(N
    C7=O)N)O)O)N; NC1=Nc2n(cnc2C(=O)N1)[C@@H
    ]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C
    @@H](O[C@@H]5CO[P](O)(=O)O[C@H]4[C@H]3O)
    n6cnc7c(N)ncnc67; O=C7NC(=Nc1c7ncn1C6OC5
    COP(=O)(O)OC4C(OC(n2c3ncnc(N)c3nc2)C4O)C
    OP(=O)(OC5C6O)O)N; NC1=Nc2n(cnc2C(=O)N1)
    [CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH]
    (O[CH]5CO[P](O)(=O)O[CH]4[CH]3O)n6cnc7c(
    N)ncnc67    		 2-amino-9-[(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-9-(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6-one;
    3',3' cGAMP;
    c-GMP-AMP;
    c[G(3',5')pA(3',5')p]
    5273 4BX
    CHEMBL596009
    ZINC000000051581    		 3 C10 H10 N2 O2 InChI=1S/C10H10N2O2/c13-1
    0(14)6-5-9-11-7-3-1-2-4-8
    (7)12-9/h1-4H,5-6H2,(H,11
    ,12)(H,13,14);
    XYWJNTOURDMTPI-UHFFFAOYSA-N    		 O=C(O)CCc2nc1ccccc1n2; OC(=O)CCc1[nH]c2c
    cccc2n1; c1ccc2c(c1)[nH]c(n2)CCC(=O)O    		 3-(1H-benzimidazol-2-yl)propanoic acid
    5274 4BY
    CHEMBL23328
    ZINC000002508153    		 2 C10 H9 N O2 InChI=1S/C10H9NO2/c1-6-2-
    3-8-7(4-6)5-9(11-8)10(12)
    13/h2-5,11H,1H3,(H,12,13);
    DAITVOCMWPNFTL-UHFFFAOYSA-N    		 Cc1ccc2[nH]c(cc2c1)C(O)=O; O=C(O)c2cc1cc
    (ccc1n2)C; Cc1ccc2c(c1)cc([nH]2)C(=O)O    		 5-methyl-1H-indole-2-carboxylic acid
    5275 4BZ
    CHEMBL184048
    DB02585
    ZINC000006535656    		 2 C8 H10 N2 O InChI=1S/C8H10N2O/c9-8(10
    )7-3-1-6(5-11)2-4-7/h1-4,
    11H,5H2,(H3,9,10);
    WHMKAFNJMLEDSN-UHFFFAOYSA-N    		 [H]N=C(c1ccc(cc1)CO)N; OCc1ccc(C(=[N@H])
    N)cc1; [H]/N=C(\c1ccc(cc1)CO)/N; NC(=N)c
    1ccc(CO)cc1    		 4-(HYDROXYMETHYL)BENZAMIDINE
    5276 4C0
    CHEMBL595949
    ZINC000045350154    		 1 C19 H19 N3 O3 InChI=1S/C19H19N3O3/c23-1
    8(11-10-13-6-2-1-3-7-13)2
    2-16(19(24)25)12-17-20-14
    -8-4-5-9-15(14)21-17/h1-9
    ,16H,10-12H2,(H,20,21)(H,
    22,23)(H,24,25)/t16-/m1/s
    1;
    AZXJPZVGZBWZMA-MRXNPFEDSA-N    		 c1ccc(cc1)CCC(=O)N[C@H](Cc2[nH]c3ccccc3n
    2)C(=O)O; OC(=O)[CH](Cc1[nH]c2ccccc2n1)N
    C(=O)CCc3ccccc3; c1ccc(cc1)CCC(=O)NC(Cc2
    [nH]c3ccccc3n2)C(=O)O; OC(=O)[C@@H](Cc1[
    nH]c2ccccc2n1)NC(=O)CCc3ccccc3; O=C(O)C(
    NC(=O)CCc1ccccc1)Cc3nc2ccccc2n3    		 3-(1H-benzimidazol-2-yl)-N-(3-phenylpropanoyl)-D-alanine;
    (R)-3-(1H-Benzoimidazol-2-yl)-2-(3-phenyl-propionylamino)-propionic acid
    5277 4C1
    CHEMBL3774575
    ZINC000263620539    		 1 C32 H42 N4 O8 S InChI=1S/C32H42N4O8S/c1-8
    -14-42-22-16-23(43-15-10-
    9-13-34(2)3)18-24(17-22)4
    4-30-21-28-27(35(4)32(37)
    36(28)5)20-26(30)33-45(38
    ,39)25-11-12-29(40-6)31(1
    9-25)41-7/h11-12,16-21,33
    H,8-10,13-15H2,1-7H3;
    HYQBRUSSCIAOOD-UHFFFAOYSA-N    		 O=S(=O)(c1cc(OC)c(OC)cc1)Nc3cc4c(cc3Oc2c
    c(OCCC)cc(OCCCCN(C)C)c2)N(C(=O)N4C)C; CC
    COc1cc(cc(c1)Oc2cc3c(cc2NS(=O)(=O)c4ccc(
    c(c4)OC)OC)N(C(=O)N3C)C)OCCCCN(C)C; CCCO
    c1cc(OCCCCN(C)C)cc(Oc2cc3N(C)C(=O)N(C)c3
    cc2N[S](=O)(=O)c4ccc(OC)c(OC)c4)c1    		 N-(6-{3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy}-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dimethoxybenzenesulfonamide
    5278 4C2
    CHEMBL3427515
    ZINC000221806520    		 3 C22 H23 F3 N4 O5 S InChI=1S/C22H23F3N4O5S/c1
    -12-21(13(2)34-27-12)35(3
    2,33)28-17-18(20(31)19(17
    )30)29-9-7-16(8-10-29)26-
    11-14-3-5-15(6-4-14)22(23
    ,24)25/h3-6,16,26,28H,7-1
    1H2,1-2H3;
    WFHJESWCVOQIPR-UHFFFAOYSA-N    		 Cc1onc(C)c1[S](=O)(=O)NC2=C(N3CCC(CC3)NC
    c4ccc(cc4)C(F)(F)F)C(=O)C2=O; C=2(NS(c1c
    (noc1C)C)(=O)=O)C(C(=O)C=2N3CCC(CC3)NCc4
    ccc(cc4)C(F)(F)F)=O; Cc1c(c(on1)C)S(=O)(
    =O)NC2=C(C(=O)C2=O)N3CCC(CC3)NCc4ccc(cc4
    )C(F)(F)F    		 N-[3,4-dioxo-2-(4-{[4-(trifluoromethyl)benzyl]amino}piperidin-1-yl)cyclobut-1-en-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
    5279 4C4
    CHEMBL247042
    ZINC000095606603    		 2 C24 H33 N O6 InChI=1S/C24H33NO6/c1-6-7
    -10-16(2)12-13-18(4)22(27
    )21-19(26)15-20(31-23(21)
    28)17(3)11-8-9-14-25-24(2
    9)30-5/h9,12-15,17,26H,6-
    8,10-11H2,1-5H3,(H,25,29)
    /b14-9+,16-12+,18-13+/t17
    -/m1/s1;
    SPQDIDVJAZFBRL-WXFBSNOUSA-N    		 C=1(C(OC(=CC=1O)C(C)CC[C@H]=[C@H]NC(=O)O
    C)=O)C(=O)C(C)=[C@H]\C=C(/C)CCCC; CCCC/C
    (=C/C=C(\C)/C(=O)C1=C(C=C(OC1=O)[C@H](C)
    CC/C=C/NC(=O)OC)O)/C; CCCCC(C)=CC=C(C)C(
    =O)C1=C(O)C=C(OC1=O)[CH](C)CCC=CNC(=O)OC
    ; CCCCC(=CC=C(C)C(=O)C1=C(C=C(OC1=O)C(C)
    CCC=CNC(=O)OC)O)C; CCCCC(/C)=C/C=C(C)/C(
    =O)C1=C(O)C=C(OC1=O)[C@H](C)CC/C=C/NC(=O
    )OC    		 Myxopyronin B
    5280 4C5
    CHEMBL392369
    ZINC000005049530    		 4 C23 H23 N O3 S InChI=1S/C23H23NO3S/c1-27
    -20-14-12-19(13-15-20)23(
    17-8-4-2-5-9-17,18-10-6-3
    -7-11-18)28-16-21(24)22(2
    5)26/h2-15,21H,16,24H2,1H
    3,(H,25,26)/t21-/m0/s1;
    QAINHNNAIDVCEZ-NRFANRHFSA-N    		 COc1ccc(cc1)C(SC[CH](N)C(O)=O)(c2ccccc2)
    c3ccccc3; COc1ccc(cc1)C(SC[C@H](N)C(O)=O
    )(c2ccccc2)c3ccccc3; COc1ccc(cc1)C(c2ccc
    cc2)(c3ccccc3)SC[C@@H](C(=O)O)N; COc1ccc
    (cc1)C(c2ccccc2)(c3ccccc3)SCC(C(=O)O)N    		 (2R)-2-azanyl-3-[(4-methoxyphenyl)-diphenyl-methyl]sulfanyl-propanoic acid
    5281 4C6
    CHEMBL3427509
    ZINC000221806450    		 2 C22 H25 N3 O5 S InChI=1S/C22H25N3O5S/c1-1
    3-4-6-16(7-5-13)12-17-8-1
    0-25(11-9-17)19-18(20(26)
    21(19)27)24-31(28,29)22-1
    4(2)23-30-15(22)3/h4-7,17
    ,24H,8-12H2,1-3H3;
    DJQHTHRCUXNHLQ-UHFFFAOYSA-N    		 Cc1ccc(cc1)CC2CCN(CC2)C3=C(C(=O)C3=O)NS(
    =O)(=O)c4c(noc4C)C; Cc1ccc(CC2CCN(CC2)C3
    =C(N[S](=O)(=O)c4c(C)onc4C)C(=O)C3=O)cc1
    ; C4(NS(c1c(C)onc1C)(=O)=O)=C(N3CCC(Cc2c
    cc(cc2)C)CC3)C(=O)C4=O    		 3,5-dimethyl-N-{2-[4-(4-methylbenzyl)piperidin-1-yl]-3,4-dioxocyclobut-1-en-1-yl}-1,2-oxazole-4-sulfonamide
    5282 4C7
    ZINC000031977015    		 1 C15 H34 O7 P2 InChI=1S/C15H34O7P2/c1-13
    (2)7-5-8-14(3)9-6-10-15(4
    )11-12-21-24(19,20)22-23(
    16,17)18/h13-15H,5-12H2,1
    -4H3,(H,19,20)(H2,16,17,1
    8)/t14-,15+/m0/s1;
    QLJFEPYMTKDKMH-LSDHHAIUSA-N    		 C[C@H](CCC[C@@H](C)CCOP(=O)(O)OP(=O)(O)O
    )CCCC(C)C; CC(C)CCCC(C)CCCC(C)CCOP(=O)(O
    )OP(=O)(O)O; CC(C)CCC[C@H](C)CCC[C@@H](C
    )CCO[P](O)(=O)O[P](O)(O)=O; CC(C)CCC[CH]
    (C)CCC[CH](C)CCO[P](O)(=O)O[P](O)(O)=O;
    C(CC(CCCC(C)CCCC(C)C)C)OP(OP(O)(O)=O)(O)
    =O    		 (3R,7S)-3,7,11-trimethyldodecyl trihydrogen diphosphate
    5283 4C8
    ZINC000095619687    		 10 C12 H5 Br5 O InChI=1S/C12H5Br5O/c13-6-
    1-2-11(8(15)3-6)18-12-9(1
    6)4-7(14)5-10(12)17/h1-5H;
    NSKIRYMHNFTRLR-UHFFFAOYSA-N    		 Brc1ccc(Oc2c(Br)cc(Br)cc2Br)c(Br)c1; c1c
    c(c(cc1Br)Br)Oc2c(cc(cc2Br)Br)Br; 1,3,5-
    tribromo-2-(2,4-dibromophenoxy)benzene    		 2,4-dibromophenyl 2,4,6-tribromophenyl ether
    5284 4C9
    ZINC000263620391    		 2 C30 H33 N7 O2 InChI=1S/C30H33N7O2/c1-30
    (2,3)16-21(17-31)29(38)36
    -15-7-8-22(18-36)37-28-25
    (27(32)33-19-34-28)26(35-
    37)20-11-13-24(14-12-20)3
    9-23-9-5-4-6-10-23/h4-6,9
    -14,19,21-22H,7-8,15-16,1
    8H2,1-3H3,(H2,32,33,34)/t
    21-,22-/m1/s1;
    DZSBLWYJPNCWLI-FGZHOGPDSA-N    		 CC(C)(C)CC(C#N)C(=O)N1CCC[C@H](C1)n2c3c(
    c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N; CC(C)
    (C)C[C@@H](C#N)C(=O)N1CCC[C@H](C1)n2nc(c
    3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25; CC(C)(C
    )CC(C#N)C(=O)N1CCCC(C1)n2c3c(c(n2)c4ccc(
    cc4)Oc5ccccc5)c(ncn3)N; CC(C)(C)C[CH](C#
    N)C(=O)N1CCC[CH](C1)n2nc(c3ccc(Oc4ccccc4
    )cc3)c5c(N)ncnc25; N#CC(C(=O)N5CCCC(n2nc
    (c1c(ncnc12)N)c4ccc(Oc3ccccc3)cc4)C5)CC(
    C)(C)C    		 (2S)-2-({(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}carbonyl)-4,4-dimethylpentanenitrile
    5285 4CA
    DB04067
    ZINC000195757461    		 5 C28 H42 N7 O17 P3 S InChI=1S/C28H42N7O17P3S/c
    1-28(2,23(39)26(40)31-8-7
    -19(37)30-9-10-56-12-16-3
    -5-17(36)6-4-16)13-49-55(
    46,47)52-54(44,45)48-11-1
    8-22(51-53(41,42)43)21(38
    )27(50-18)35-15-34-20-24(
    29)32-14-33-25(20)35/h3-6
    ,14-15,18,21-23,27,36,38-
    39H,7-13H2,1-2H3,(H,30,37
    )(H,31,40)(H,44,45)(H,46,
    47)(H2,29,32,33)(H2,41,42
    ,43)/t18-,21-,22-,23+,27-
    /m1/s1;
    FZQUTWRNQJPTSH-SXQYHYLKSA-N    		 CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1
    O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc
    3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCc
    4ccc(O)cc4; CC(C)(COP(=O)(O)OP(=O)(O)OCC
    1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(
    C(=O)NCCC(=O)NCCSCc4ccc(cc4)O)O; CC(C)(C
    O[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H](
    [C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(
    O)O)[C@H](C(=O)NCCC(=O)NCCSCc4ccc(cc4)O)
    O; CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O
    [CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)
    ncnc23)[CH](O)C(=O)NCCC(=O)NCCSCc4ccc(O)
    cc4; O=C(NCCSCc1ccc(O)cc1)CCNC(=O)C(O)C(
    C)(C)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(n
    cnc23)N)C(O)C4OP(=O)(O)O    		 4-HYDROXYBENZYL COENZYME A
    5286 4CB
    CHEMBL82324
    DB03140
    ZINC000169743194    		 2 C7 H7 B O4 InChI=1S/C7H7BO4/c9-7(10)
    5-1-3-6(4-2-5)8(11)12/h1-
    4,11-12H,(H,9,10);
    SIAVMDKGVRXFAX-UHFFFAOYSA-N    		 B(c1ccc(cc1)C(=O)O)(O)O; OB(O)c1ccc(cc1)
    C(O)=O; O=C(O)c1ccc(B(O)O)cc1    		 4-CARBOXYPHENYLBORONIC ACID
    5287 4CC
    CHEMBL48361
    DB14726
    ZINC000001910616    		 15 C25 H25 N7 O3 InChI=1S/C25H25N7O3/c1-31
    -20-10-7-17(25(35)32(13-1
    1-23(33)34)21-4-2-3-12-28
    -21)14-19(20)30-22(31)15-
    29-18-8-5-16(6-9-18)24(26
    )27/h2-10,12,14,29H,11,13
    ,15H2,1H3,(H3,26,27)(H,33
    ,34);
    YBSJFWOBGCMAKL-UHFFFAOYSA-N    		 [H]/N=C(\c1ccc(cc1)NCc2nc3cc(ccc3n2C)C(=
    O)N(CCC(=O)O)c4ccccn4)/N; n2(C)c(CNc1ccc
    (cc1)/C(N)=N)nc3cc(ccc23)C(N(c4ncccc4)CC
    C(=O)O)=O; Cn1c2ccc(cc2nc1CNc3ccc(cc3)C(
    =N)N)C(=O)N(CCC(=O)O)c4ccccn4; Cn1c(CNc2
    ccc(cc2)C(N)=N)nc3cc(ccc13)C(=O)N(CCC(O)
    =O)c4ccccn4    		 N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alanine
    5288 4CD
    CHEMBL568632
    ZINC000040380352    		 1 C18 H18 Cl N O3 InChI=1S/C18H18ClNO3/c1-1
    1-5-2-3-6-12(11)15-7-4-8-
    20(15)18(23)13-9-14(19)17
    (22)10-16(13)21/h2-3,5-6,
    9-10,15,21-22H,4,7-8H2,1H
    3/t15-/m1/s1;
    SOMWPEIBCBZHBS-OAHLLOKOSA-N    		 Cc1ccccc1C2CCCN2C(=O)c3cc(c(cc3O)O)Cl; O
    =C(c1cc(Cl)c(O)cc1O)N3C(c2c(cccc2)C)CCC3
    ; Cc1ccccc1[C@H]2CCCN2C(=O)c3cc(c(cc3O)O
    )Cl; Cc1ccccc1[CH]2CCCN2C(=O)c3cc(Cl)c(O
    )cc3O; Cc1ccccc1[C@H]2CCCN2C(=O)c3cc(Cl)
    c(O)cc3O    		 4-chloro-6-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol
    5289 4CE
    CHEMBL3580759
    ZINC000217356091    		 1 C30 H28 Cl2 N10 O4 InChI=1S/C30H28Cl2N10O4/c
    1-40-8-10-41(11-9-40)27(4
    6)14-22(35-25(44)7-3-17-1
    2-19(31)4-6-23(17)42-16-3
    3-38-39-42)30-36-28(29(32
    )37-30)18-2-5-21-20(13-18
    )24(43)15-26(45)34-21/h2-
    7,12-13,15-16,22H,8-11,14
    H2,1H3,(H,35,44)(H,36,37)
    (H2,34,43,45)/b7-3+/t22-/
    m0/s1;
    NBMJTOOHXJGJNZ-RJOTYRNVSA-N    		 CN1CCN(CC1)C(=O)C[C@H](NC(=O)\C=C\c2cc(C
    l)ccc2n3cnnn3)c4[nH]c(Cl)c(n4)c5ccc6NC(=
    O)C=C(O)c6c5; CN1CCN(CC1)C(=O)C[CH](NC(=
    O)C=Cc2cc(Cl)ccc2n3cnnn3)c4[nH]c(Cl)c(n4
    )c5ccc6NC(=O)C=C(O)c6c5; CN1CCN(CC1)C(=O
    )CC(c2[nH]c(c(n2)c3ccc4c(c3)C(=CC(=O)N4)
    O)Cl)NC(=O)C=Cc5cc(ccc5n6cnnn6)Cl; CN1CC
    N(CC1)C(=O)C[C@@H](c2[nH]c(c(n2)c3ccc4c(
    c3)C(=CC(=O)N4)O)Cl)NC(=O)/C=C/c5cc(ccc5
    n6cnnn6)Cl; c1c(ccc2NC(C=C(c12)O)=O)c3c(
    nc(n3)C(NC(C=[C@H]c4cc(ccc4n5cnnn5)Cl)=O
    )CC(N6CCN(CC6)C)=O)Cl    		 (2E)-N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1,2-dihydroquinolin-6-yl)-1H-imidazol-2-yl]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide
    5290 4CF
    ZINC000004202289    		 3 C10 H10 N2 O2 InChI=1S/C10H10N2O2/c11-6
    -8-3-1-7(2-4-8)5-9(12)10(
    13)14/h1-4,9H,5,12H2,(H,1
    3,14)/t9-/m0/s1;
    KWIPUXXIFQQMKN-VIFPVBQESA-N    		 N[C@@H](Cc1ccc(cc1)C#N)C(O)=O; N[CH](Cc1
    ccc(cc1)C#N)C(O)=O; c1cc(ccc1CC(C(=O)O)N
    )C#N; c1cc(ccc1C[C@@H](C(=O)O)N)C#N; O=C
    (O)C(N)Cc1ccc(C#N)cc1    		 4-cyano-L-phenylalanine
    5291 4CG
    ZINC000263621358    		 0 C9 H16 N O6 P InChI=1S/C9H16NO6P/c10-7(
    5-16-17(13,14)15)4-6-2-1-
    3-8(6)9(11)12/h4,7-8H,1-3
    ,5,10H2,(H,11,12)(H2,13,1
    4,15)/b6-4-/t7-,8-/m1/s1;
    ZRZOQCOIQJFVOY-QYPICMNDSA-N    		 C1C[C@H](/C(=C\[C@H](COP(=O)(O)O)N)/C1)C
    (=O)O; C1CC(C(=CC(COP(=O)(O)O)N)C1)C(=O)
    O; N[C@@H](CO[P](O)(O)=O)\C=C/1CCC[C@H]/
    1C(O)=O; N[CH](CO[P](O)(O)=O)C=C1CCC[CH]
    1C(O)=O; C1(/C(CCC1)C(=O)O)=C/C(COP(O)(O
    )=O)N    		 (1R,2Z)-2-[(2R)-2-amino-3-(phosphonooxy)propylidene]cyclopentanecarboxylic acid
    5292 4CH
    CHEMBL57053
    DB13154
    ZINC000000001885    		 12 C6 H5 Cl O InChI=1S/C6H5ClO/c7-5-1-3
    -6(8)4-2-5/h1-4,8H;
    WXNZTHHGJRFXKQ-UHFFFAOYSA-N    		 c1cc(ccc1O)Cl; Oc1ccc(Cl)cc1; Clc1ccc(O)
    cc1    		 4-chlorophenol
    5293 4CI 1 C21 H13 N O5 S InChI=1S/C21H13NO5S/c23-1
    2-2-5-16-18(8-12)26-19-9-
    13(24)3-6-17(19)21(16)15-
    4-1-11(22-10-28)7-14(15)2
    0(25)27-21/h1-10,23-24H,(
    H,22,28);
    XXJHFVNZDWPRIR-UHFFFAOYSA-N    		 Oc1ccc2c(Oc3cc(O)ccc3[C@@]24OC(=O)c5cc(N
    C=S)ccc45)c1; Oc1ccc2c(Oc3cc(O)ccc3[C]24
    OC(=O)c5cc(NC=S)ccc45)c1; c1cc2c(cc1NC=S
    )C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)O)O    		 N-[3',6'-bis(oxidanyl)-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-5-yl]methanethioamide
    5294 4CJ 2 C17 H14 F N3 O S InChI=1S/C17H14FN3OS/c1-1
    1(22)19-14-7-5-12(6-8-14)
    16-10-23-17(21-16)20-15-4
    -2-3-13(18)9-15/h2-10H,1H
    3,(H,19,22)(H,20,21);
    VXWLHCYIUSTNKY-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)c2csc(n2)Nc3cccc(c3)F;
    CC(=O)Nc1ccc(cc1)c2csc(Nc3cccc(F)c3)n2;
    CC(=O)Nc1ccc(cc1)c1csc(Nc2cc(F)ccc2)n1    		 N-{4-[2-(3-fluoroanilino)-1,3-thiazol-4-yl]phenyl}acetamide
    5295 4CK
    CHEMBL324186
    ZINC000013580438    		 1 C14 H13 N3 O3 InChI=1S/C14H13N3O3/c18-1
    3(9-3-5-10(6-4-9)14(19)20
    )15-12-7-11(16-17-12)8-1-
    2-8/h3-8H,1-2H2,(H,19,20)
    (H2,15,16,17,18);
    XOKMDOXIMWIBTG-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)Nc2cc([nH]n2)C3CC3)C(=O)O;
    OC(=O)c1ccc(cc1)C(=O)Nc2cc([nH]n2)C3CC3
    ; O=C(Nc1nnc(c1)C2CC2)c3ccc(C(=O)O)cc3    		 4-[(5-cyclopropyl-1H-pyrazol-3-yl)carbamoyl]benzoic acid
    5296 4CL
    ZINC000000388291    		 3 C6 H5 Cl O2 InChI=1S/C6H5ClO2/c7-4-1-
    2-5(8)6(9)3-4/h1-3,8-9H;
    WWOBYPKUYODHDG-UHFFFAOYSA-N    		 c1cc(c(cc1Cl)O)O; Oc1ccc(Cl)cc1O; Clc1cc
    (O)c(O)cc1    		 4-CHLOROBENZENE-1,2-DIOL
    5297 4CM 1 C8 H11 N2 O2 P InChI=1S/C8H11N2O2P/c1-13
    (11,12)7-4-2-6(3-5-7)8(9)
    10/h2-5H,1H3,(H3,9,10)(H,
    11,12);
    CVABPMXIKVDCLF-UHFFFAOYSA-N    		 CP(=O)(c1ccc(cc1)C(=N)N)O; C[P](O)(=O)c1
    ccc(cc1)C(N)=N; C[P@](=O)(c1ccc(cc1)C(=N
    )N)O; C[P@](O)(=O)c1ccc(cc1)C(N)=N; O=P(
    O)(c1ccc(C(=[N@H])N)cc1)C    		 (4-CARBAMIMIDOYLPHENYL)-METHYL-PHOSPHINIC ACID
    5298 4CN
    CHEMBL3775440
    ZINC000008270331    		 2 C13 H12 N2 O S InChI=1S/C13H12N2OS/c1-8-
    14-11(7-17-8)9-3-4-12-10(
    5-9)6-13(16)15(12)2/h3-5,
    7H,6H2,1-2H3;
    ZBEXFNOIOKBKIV-UHFFFAOYSA-N    		 CN1C(=O)Cc2cc(ccc12)c3csc(C)n3; Cc1scc(n
    1)c3cc2CC(N(c2cc3)C)=O; Cc1nc(cs1)c2ccc3
    c(c2)CC(=O)N3C    		 1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydro-2H-indol-2-one
    5299 4CO
    DB03613
    ZINC000195757457    		 37 C29 H42 N7 O18 P3 S InChI=1S/C29H42N7O18P3S/c
    1-29(2,24(41)27(42)32-8-7
    -20(39)31-9-10-58-12-18(3
    8)16-3-5-17(37)6-4-16)13-
    51-57(48,49)54-56(46,47)5
    0-11-19-23(53-55(43,44)45
    )22(40)28(52-19)36-15-35-
    21-25(30)33-14-34-26(21)3
    6/h3-6,14-15,19,22-24,28,
    37,40-41H,7-13H2,1-2H3,(H
    ,31,39)(H,32,42)(H,46,47)
    (H,48,49)(H2,30,33,34)(H2
    ,43,44,45)/t19-,22-,23-,2
    4+,28-/m1/s1;
    ZQLMPRRTUJBILA-VXAHOBLNSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCSCC(=O)c4ccc(cc4)O)O; CC(C)(CO[P@](=
    O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([
    C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@
    H](C(=O)NCCC(=O)NCCSCC(=O)c4ccc(cc4)O)O;
    CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[C
    H]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)nc
    nc23)[CH](O)C(=O)NCCC(=O)NCCSCC(=O)c4ccc
    (O)cc4; CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[
    C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)
    n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)N
    CCSCC(=O)c4ccc(O)cc4; O=C(c1ccc(O)cc1)CS
    CCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(
    =O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4OP(=
    O)(O)O    		 4-HYDROXYPHENACYL COENZYME A
    5300 4CP
    ZINC000017406699    		 1 C18 H20 Cl N5 O2 S InChI=1S/C18H20ClN5O2S/c1
    9-12-3-7-14(8-4-12)27-10-
    16(25)24-15(17(20)26)9-11
    -1-5-13(6-2-11)23-18(21)2
    2/h1-8,15H,9-10H2,(H2,20,
    26)(H,24,25)(H4,21,22,23)
    /t15-/m0/s1;
    IEEYGOJDTRVYGR-HNNXBMFYSA-N    		 [H]N=C(N)Nc1ccc(cc1)CC(C(=O)N)NC(=O)CSc2
    ccc(cc2)Cl; Clc2ccc(SCC(=O)NC(C(=O)N)Cc1
    ccc(NC(=[N@H])N)cc1)cc2; NC(=N)Nc1ccc(C[
    CH](NC(=O)CSc2ccc(Cl)cc2)C(N)=O)cc1; NC(
    =N)Nc1ccc(C[C@H](NC(=O)CSc2ccc(Cl)cc2)C(
    N)=O)cc1; [H]/N=C(\N)/Nc1ccc(cc1)C[C@@H]
    (C(=O)N)NC(=O)CSc2ccc(cc2)Cl    		 2-[2-(4-CHLORO-PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANIDINO-PHENYL)-PROPIONAMIDE
    5301 4CQ 0 C48 H80 O40 InChI=1S/C48H80O40/c49-1-
    9-17(56)18(57)26(65)41(74
    -9)73-8-16-40-25(64)33(72
    )48(81-16)87-39-15(7-55)7
    9-46(31(70)23(39)62)85-37
    -13(5-53)77-44(29(68)21(3
    7)60)83-35-11(3-51)75-42(
    27(66)19(35)58)82-34-10(2
    -50)76-43(28(67)20(34)59)
    84-36-12(4-52)78-45(30(69
    )22(36)61)86-38-14(6-54)8
    0-47(88-40)32(71)24(38)63
    /h9-72H,1-8H2/t9-,10-,11-
    ,12-,13-,14-,15-,16-,17-,
    18+,19-,20-,21-,22-,23-,2
    4-,25-,26-,27-,28-,29-,30
    -,31-,32-,33-,34-,35-,36-
    ,37-,38-,39-,40-,41+,42-,
    43-,44-,45-,46-,47-,48-/m
    1/s1;
    XXFANTYPKDIONG-WJMYNTJYSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[
    C@@H]2[C@@H]3[C@@H]([C@H]([C@H](O2)O[C@@
    H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H
    ]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]
    6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7
    [C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[
    C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C
    @H](O[C@H](O3)[C@@H]([C@H]9O)O)CO)CO)CO)
    CO)CO)CO)O)O)O)O)O)O; OC[C@H]1O[C@H](OC[
    C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@
    H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C
    @H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](O)[
    C@H](O[C@@H]6CO)O[C@H]7[C@H](O)[C@@H](O)
    [C@H](O[C@@H]7CO)O[C@H]8[C@H](O)[C@@H](O
    )[C@H](O[C@@H]8CO)O[C@H]9[C@H](O)[C@@H](
    O)[C@H](O[C@@H]9CO)O[C@H]2[C@H](O)[C@H]3
    O)[C@H](O)[C@@H](O)[C@@H]1O; C(C1C(C(C(C
    (O1)OCC2C3C(C(C(O2)OC4C(OC(C(C4O)O)OC5C(
    OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O
    )O)OC8C(OC(C(C8O)O)OC9C(OC(O3)C(C9O)O)CO
    )CO)CO)CO)CO)CO)O)O)O)O)O)O; OC1C(C(O)C(
    CO)OC1OCC5C6OC2OC(CO)C(C(C2O)O)OC3OC(CO)
    C(C(C3O)O)OC4OC(CO)C(C(C4O)O)OC9OC(C(OC8
    OC(C(OC7OC(C(OC(O5)C(C6O)O)C(C7O)O)CO)C(
    C8O)O)CO)C(C9O)O)CO)O; OC[CH]1O[CH](OC[C
    H]2O[CH]3O[CH]4[CH](O)[CH](O)[CH](O[CH]4
    CO)O[CH]5[CH](O)[CH](O)[CH](O[CH]5CO)O[C
    H]6[CH](O)[CH](O)[CH](O[CH]6CO)O[CH]7[CH
    ](O)[CH](O)[CH](O[CH]7CO)O[CH]8[CH](O)[C
    H](O)[CH](O[CH]8CO)O[CH]9[CH](O)[CH](O)[
    CH](O[CH]9CO)O[CH]2[CH](O)[CH]3O)[CH](O)
    [CH](O)[CH]1O    		 6-O-alpha-D-Glucosyl-beta-cyclodextrin
    5302 4CR
    ZINC000038425444    		 2 C17 H23 N2 O2 InChI=1S/C17H23N2O2/c1-5-
    12-19(4)15-11-10-14-13(15
    )8-7-9-16(14)21-17(20)18(
    3)6-2/h5,7-9,12,15H,1,6,1
    0-11H2,2-4H3/q+1/b19-12+/
    t15-/m1/s1;
    OETCNLZUDQXQBD-IYSPOMMRSA-N    		 CCN(C)C(=O)Oc1cccc2[CH](CCc12)[N+](C)=CC
    =C; CCN(C)C(=O)Oc1cccc2c1CCC2[N+](=CC=C)
    C; CCN(C)C(=O)Oc1cccc2[C@@H](CCc12)\[N+]
    (C)=C\C=C; CCN(C)C(=O)Oc1cccc2c1CC[C@H]2
    /[N+](=C/C=C)/C; O=C(Oc1cccc2c1CCC2[N+](
    =C\C=C)\C)N(CC)C    		 (1R)-4-({[ETHYL(METHYL)AMINO]CARBONYL}OXY)-N-METHYL-N-[(1E)-PROP-2-EN-1-YLIDENE]INDAN-1-AMINIUM
    5303 4CS
    CHEMBL1230264
    ZINC000001612568    		 10 C6 H10 N2 O2 InChI=1S/C6H10N2O2/c1-4-7
    -3-2-5(8-4)6(9)10/h5H,2-3
    H2,1H3,(H,7,8)(H,9,10)/t5
    -/m0/s1;
    WQXNXVUDBPYKBA-YFKPBYRVSA-N    		 CC1=N[C@@H](CCN1)C(=O)O; CC1=N[C@@H](CCN
    1)C(O)=O; CC1=NC(CCN1)C(=O)O; CC1=N[CH](
    CCN1)C(O)=O; O=C(O)C1N=C(NCC1)C    		 (4S)-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID;
    ECTOINE
    5304 4CT
    CHEMBL1230265
    ZINC000011686335    		 10 C18 H20 Cl N5 O S InChI=1S/C18H20ClN5OS/c19
    -13-1-3-14(4-2-13)26-9-12
    -7-24(8-15(12)25)6-11-5-2
    1-17-16(11)22-10-23-18(17
    )20/h1-5,10,12,15,21,25H,
    6-9H2,(H2,20,22,23)/t12-,
    15+/m1/s1;
    MZZBHZOHYGEGEE-DOMZBBRYSA-N    		 Nc1ncnc2c(CN3C[CH](O)[CH](CSc4ccc(Cl)cc4
    )C3)c[nH]c12; c1cc(ccc1SC[C@H]2C[N@](C[C
    @@H]2O)Cc3c[nH]c4c3ncnc4N)Cl; Clc4ccc(SC
    C3CN(Cc2cnc1c2ncnc1N)CC3O)cc4; c1cc(ccc1
    SCC2CN(CC2O)Cc3c[nH]c4c3ncnc4N)Cl; Nc1nc
    nc2c(CN3C[C@H](O)[C@@H](CSc4ccc(Cl)cc4)C
    3)c[nH]c12    		 (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(4-chlorophenyl)sulfanyl]methyl}pyrrolidin-3-ol
    5305 4CU 1 C21 H22 O4 InChI=1S/C21H22O4/c1-3-5-
    15-7-10-20(25-12-4-2)18(1
    4-15)17-13-16(6-9-19(17)2
    2)8-11-21(23)24/h3,6-11,1
    3-14,22H,1,4-5,12H2,2H3,(
    H,23,24)/b11-8+;
    UZQZYUBWKWMBDW-DHZHZOJOSA-N    		 CCCOc1ccc(CC=C)cc1c2cc(C=CC(O)=O)ccc2O;
    CCCOc1ccc(cc1c2cc(ccc2O)C=CC(=O)O)CC=C;
    CCCOc1ccc(CC=C)cc1c2cc(\C=C\C(O)=O)ccc2O
    ; CCCOc1ccc(cc1c2cc(ccc2O)/C=C/C(=O)O)CC
    =C    		 (~{E})-3-[4-oxidanyl-3-(5-prop-2-enyl-2-propoxy-phenyl)phenyl]prop-2-enoic acid
    5306 4CV
    CHEMBL3613305
    ZINC000204875545    		 4 C17 H19 Br N6 O3 S InChI=1S/C17H19BrN6O3S/c1
    -19-28(25,26)11-2-3-14(24
    -4-6-27-7-5-24)13(8-11)23
    -17-15-12(18)9-20-16(15)2
    1-10-22-17/h2-3,8-10,19H,
    4-7H2,1H3,(H2,20,21,22,23
    );
    IMXJHHQPHUBYBA-UHFFFAOYSA-N    		 CNS(=O)(=O)c1ccc(c(c1)Nc2c3c(c[nH]c3ncn2
    )Br)N4CCOCC4; c2(N1CCOCC1)ccc(S(NC)(=O)=
    O)cc2Nc4c3c(Br)cnc3ncn4; CN[S](=O)(=O)c1
    ccc(N2CCOCC2)c(Nc3ncnc4[nH]cc(Br)c34)c1    		 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-(morpholin-4-yl)benzenesulfonamide
    5307 4CW
    CHEMBL3612641
    ZINC000146275183    		 4 C12 H12 N6 O2 S InChI=1S/C12H12N6O2S/c1-1
    3-21(19,20)9-4-2-3-8(5-9)
    18-12-10-11(15-6-14-10)16
    -7-17-12/h2-7,13H,1H3,(H2
    ,14,15,16,17,18);
    ONVDHHGLDDAZRU-UHFFFAOYSA-N    		 CNS(=O)(=O)c1cccc(c1)Nc2c3c([nH]cn3)ncn2
    ; CN[S](=O)(=O)c1cccc(Nc2ncnc3[nH]cnc23)
    c1; N(c1cccc(c1)S(NC)(=O)=O)c2ncnc3c2ncn
    3    		 N-methyl-3-(9H-purin-6-ylamino)benzenesulfonamide
    5308 4CX
    CHEMBL4171142    		 1 C28 H27 F3 N2 O3 S InChI=1S/C28H27F3N2O3S/c1
    -4-37(35,36)24-10-5-19(6-
    11-24)14-27(34)33-23-9-12
    -25(26(16-23)28(29,30)31)
    21-8-7-20(13-18(2)3)22(15
    -21)17-32/h5-12,15-16,18H
    ,4,13-14H2,1-3H3,(H,33,34
    );
    IDDOTRDVQFMFJR-UHFFFAOYSA-N    		 CC[S](=O)(=O)c1ccc(CC(=O)Nc2ccc(c3ccc(CC
    (C)C)c(c3)C#N)c(c2)C(F)(F)F)cc1; N(C(Cc1
    ccc(cc1)S(=O)(=O)CC)=O)c3ccc(c2ccc(CC(C)
    C)c(c2)C#N)c(c3)C(F)(F)F; CCS(=O)(=O)c1c
    cc(cc1)CC(=O)Nc2ccc(c(c2)C(F)(F)F)c3ccc(
    c(c3)C#N)CC(C)C    		 N-[3'-cyano-4'-(2-methylpropyl)-2-(trifluoromethyl)biphenyl-4-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide
    5309 4CY 0 C5 H8 N2 O2 S InChI=1S/C5H8N2O2S/c6-3-1
    0-2-1-4(7)5(8)9/h4H,1-2,7
    H2,(H,8,9)/t4-/m0/s1;
    JTTFTTBDRWNNMW-BYPYZUCNSA-N    		 C(CSC#N)[C@@H](C(=O)O)N; C(CSC#N)C(C(=O)
    O)N; N[CH](CCSC#N)C(O)=O; N#CSCCC(C(=O)O
    )N; N[C@@H](CCSC#N)C(O)=O    		 nitrilo-L-methionine
    5310 4CZ
    CHEMBL4161349    		 1 C30 H30 N2 O4 S2 InChI=1S/C30H30N2O4S2/c1-
    4-38(35,36)24-16-14-21(15
    -17-24)19-26(33)31-30-32-
    27(22-10-6-5-7-11-22)29(3
    7-30)28(34)25-13-9-8-12-2
    3(25)18-20(2)3/h5-17,20H,
    4,18-19H2,1-3H3,(H,31,32,
    33);
    JCEZUYLHQPJLPN-UHFFFAOYSA-N    		 CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2nc(c(s2)C(
    =O)c3ccccc3CC(C)C)c4ccccc4; N(c2sc(c(c1c
    cccc1)n2)C(c3c(cccc3)CC(C)C)=O)C(Cc4ccc(
    cc4)S(CC)(=O)=O)=O; CC[S](=O)(=O)c1ccc(C
    C(=O)Nc2sc(C(=O)c3ccccc3CC(C)C)c(n2)c4cc
    ccc4)cc1    		 2-[4-(ethylsulfonyl)phenyl]-N-{5-[2-(2-methylpropyl)benzoyl]-4-phenyl-1,3-thiazol-2-yl}acetamide
    5311 4D0
    ZINC000263620374    		 1 C22 H26 N2 O7 InChI=1S/C22H26N2O7/c25-1
    2-16-18(27)19(28)20(29)21
    (31-16)24-22(30)23-17(26)
    11-8-13-6-9-15(10-7-13)14
    -4-2-1-3-5-14/h1-7,9-10,1
    6,18-21,25,27-29H,8,11-12
    H2,(H2,23,24,26,30)/t16-,
    18-,19+,20-,21-/m1/s1;
    DTCZORBBXRCGBE-QNDFHXLGSA-N    		 c1ccc(cc1)c2ccc(cc2)CCC(=O)NC(=O)N[C@H]3
    [C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O; c
    1ccc(cc1)c2ccc(cc2)CCC(=O)NC(=O)NC3C(C(C
    (C(O3)CO)O)O)O; OC[CH]1O[CH](NC(=O)NC(=O
    )CCc2ccc(cc2)c3ccccc3)[CH](O)[CH](O)[CH]
    1O; OC[C@H]1O[C@@H](NC(=O)NC(=O)CCc2ccc(
    cc2)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]1O;
    c1c(ccc(c1)CCC(=O)NC(=O)NC2OC(CO)C(O)C(C
    2O)O)c3ccccc3    		 N-{[3-(biphenyl-4-yl)propanoyl]carbamoyl}-beta-D-glucopyranosylamine
    5312 4D1
    ZINC000263620971    		 1 C19 H26 N2 O7 InChI=1S/C19H26N2O7/c1-10
    (2)12-6-3-11(4-7-12)5-8-1
    4(23)20-19(27)21-18-17(26
    )16(25)15(24)13(9-22)28-1
    8/h3-8,10,13,15-18,22,24-
    26H,9H2,1-2H3,(H2,20,21,2
    3,27)/b8-5+/t13-,15-,16+,
    17-,18-/m1/s1;
    RIYKPZZUXJMBTL-AWRGUQPNSA-N    		 CC(C)c1ccc(cc1)/C=C/C(=O)NC(=O)N[C@H]2[C
    @@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O; CC(
    C)c1ccc(/C=C/C(=O)NC(=O)N[C@@H]2O[C@H](C
    O)[C@@H](O)[C@H](O)[C@H]2O)cc1; CC(C)c1c
    cc(cc1)C=CC(=O)NC(=O)NC2C(C(C(C(O2)CO)O)
    O)O; c2c(\C=C\C(=O)NC(NC1OC(CO)C(O)C(C1O
    )O)=O)ccc(C(C)C)c2; CC(C)c1ccc(C=CC(=O)N
    C(=O)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
    )cc1    		 N-({(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl}carbamoyl)-beta-D-glucopyranosylamine
    5313 4D2
    ZINC000095920995    		 3 C21 H24 N2 O5 InChI=1S/C21H24N2O5/c1-13
    (2)8-14(10-23-20(24)16-4-
    3-7-22-11-16)9-15-5-6-17-
    19(28-12-27-17)18(15)21(2
    5)26/h3-7,11,13-14H,8-10,
    12H2,1-2H3,(H,23,24)(H,25
    ,26)/t14-/m0/s1;
    LRIOQCGZQZMXSL-AWEZNQCLSA-N    		 CC(C)C[CH](CNC(=O)c1cccnc1)Cc2ccc3OCOc3c
    2C(O)=O; CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2)
    CNC(=O)c3cccnc3; O=C(O)c1c(ccc2OCOc12)CC
    (CC(C)C)CNC(=O)c3cccnc3; CC(C)C[C@@H](Cc
    1ccc2c(c1C(=O)O)OCO2)CNC(=O)c3cccnc3; CC
    (C)C[C@H](CNC(=O)c1cccnc1)Cc2ccc3OCOc3c2
    C(O)=O    		 5-[(2S)-4-methyl-2-[(pyridin-3-ylcarbonylamino)methyl]pentyl]-1,3-benzodioxole-4-carboxylic acid
    5314 4D3
    ZINC000263621043    		 1 C11 H8 F N O2 InChI=1S/C11H8FNO2/c1-15-
    11(14)6-9(7-13)8-2-4-10(1
    2)5-3-8/h2-6H,1H3/b9-6+;
    SKAOSLYCNKRRPS-RMKNXTFCSA-N    		 COC(=O)[C@H]=C(C#N)c1ccc(cc1)F; COC(=O)C
    =C(C#N)c1ccc(F)cc1; COC(=O)\C=C(/C#N)c1c
    cc(F)cc1; COC(=O)/C=C(\C#N)/c1ccc(cc1)F;
    COC(=O)C=C(C#N)c1ccc(cc1)F    		 methyl (2Z)-3-cyano-3-(4-fluorophenyl)prop-2-enoate
    5315 4D4
    ZINC000085892021    		 0 C6 H14 N4 O3 InChI=1S/C6H14N4O3/c7-4(5
    (12)13)3(11)1-2-10-6(8)9/
    h3-4,11H,1-2,7H2,(H,12,13
    )(H4,8,9,10)/t3-,4+/m1/s1;
    VIDUVSPOWYVZIC-DMTCNVIQSA-N    		 C(CNC(=N)N)C(C(C(=O)O)N)O; C(O)(=O)C(C(C
    CN/C(N)=N)O)N; N[CH]([CH](O)CCNC(N)=N)C(
    O)=O; [H]/N=C(/N)\NCC[C@H]([C@@H](C(=O)O
    )N)O; N[C@@H]([C@H](O)CCNC(N)=N)C(O)=O    		 (2S,3R)-2-azanyl-5-carbamimidamido-3-oxidanyl-pentanoic acid
    5316 4D5
    CHEMBL3580755
    ZINC000164459263    		 1 C28 H27 Cl2 N9 O5 InChI=1S/C28H27Cl2N9O5/c1
    -43-28(42)32-20-6-2-17(3-
    7-20)25-26(30)35-27(34-25
    )21(15-24(41)38-10-12-44-
    13-11-38)33-23(40)9-4-18-
    14-19(29)5-8-22(18)39-16-
    31-36-37-39/h2-9,14,16,21
    H,10-13,15H2,1H3,(H,32,42
    )(H,33,40)(H,34,35)/b9-4+
    /t21-/m0/s1;
    JXLVPHOTGHZUCE-ZSIUJALASA-N    		 COC(=O)Nc1ccc(cc1)c2[nH]c(nc2Cl)[C@H](CC
    (=O)N3CCOCC3)NC(=O)/C=C/c4cc(Cl)ccc4n5cn
    nn5; COC(=O)Nc1ccc(cc1)c2[nH]c(nc2Cl)[CH
    ](CC(=O)N3CCOCC3)NC(=O)C=Cc4cc(Cl)ccc4n5
    cnnn5; COC(=O)Nc1ccc(cc1)c2c(nc([nH]2)[C
    @H](CC(=O)N3CCOCC3)NC(=O)/C=C/c4cc(ccc4n
    5cnnn5)Cl)Cl; COC(=O)Nc1ccc(cc1)c2c(nc([
    nH]2)C(CC(=O)N3CCOCC3)NC(=O)C=Cc4cc(ccc4
    n5cnnn5)Cl)Cl; c1(ccc(cc1)c2c(nc(n2)C(NC
    (=O)[C@H]=[C@H]c3cc(ccc3n4cnnn4)Cl)CC(=O
    )N5CCOCC5)Cl)NC(OC)=O    		 methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-(morpholin-4-yl)-3-oxopropyl]-1H-imidazol-5-yl}phenyl)carbamate
    5317 4D6
    CHEMBL3317857
    DB12107    		 13 C12 H16 B N O5 S InChI=1S/C12H16BNO5S/c15-
    11(7-9-2-1-5-20-9)14-10-4
    -3-8(6-12(16)17)19-13(10)
    18/h1-2,5,8,10,18H,3-4,6-
    7H2,(H,14,15)(H,16,17)/t8
    -,10-/m0/s1;
    IOOWNWLVCOUUEX-WPRPVWTQSA-N    		 OB1O[CH](CC[CH]1NC(=O)Cc2sccc2)CC(O)=O;
    OB1O[C@@H](CC[C@@H]1NC(=O)Cc2sccc2)CC(O)
    =O; B1(C(CCC(O1)CC(=O)O)NC(=O)Cc2cccs2)O
    ; B1([C@H](CC[C@H](O1)CC(=O)O)NC(=O)Cc2c
    ccs2)O; c2ccc(CC(NC1CCC(OB1O)CC(=O)O)=O)
    s2    		 Vaborbactam;
    {(3R,6S)-2-hydroxy-3-[(thiophen-2-ylacetyl)amino]-1,2-oxaborinan-6-yl}acetic acid;
    2-((3R,6S)-2-hydroxy-3-(2-(thiophen-2-yl)acetamido)-1,2-oxaborinan-6-yl)acetic acid;
    2-[(3R,6S)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid;
    1,2-Oxaborinane-6-acetic acid, 2-hydroxy-3-((2-(2-thienyl)acetyl)amino)-, (3R,6S)-
    5318 4D7
    CHEMBL595028
    ZINC000045349047    		 1 C16 H15 N3 O4 InChI=1S/C16H15N3O4/c1-9-
    10(6-7-23-9)15(20)19-13(1
    6(21)22)8-14-17-11-4-2-3-
    5-12(11)18-14/h2-7,13H,8H
    2,1H3,(H,17,18)(H,19,20)(
    H,21,22)/t13-/m1/s1;
    IBXZTXVMQARJHH-CYBMUJFWSA-N    		 O=C(NC(C(=O)O)Cc2nc1ccccc1n2)c3c(occ3)C;
    Cc1c(cco1)C(=O)NC(Cc2[nH]c3ccccc3n2)C(=
    O)O; Cc1c(cco1)C(=O)N[C@H](Cc2[nH]c3cccc
    c3n2)C(=O)O; Cc1occc1C(=O)N[CH](Cc2[nH]c
    3ccccc3n2)C(O)=O; Cc1occc1C(=O)N[C@H](Cc
    2[nH]c3ccccc3n2)C(O)=O    		 3-(1H-benzimidazol-2-yl)-N-[(2-methylfuran-3-yl)carbonyl]-D-alanine;
    (R)-3-(1H-Benzoimidazol-2-yl)-2-[(2-methyl-furan-3-carbonyl)-amino]-propionic acid
    5319 4D8
    ZINC000030729894    		 3 C29 H46 O3 InChI=1S/C29H46O3/c1-18(2
    )8-7-9-19(3)21-11-12-22-2
    0-10-13-24-28(5,23(20)14-
    16-27(21,22)4)17-15-25(30
    )29(24,6)26(31)32/h8,19,2
    1-22,24-25,30H,7,9-17H2,1
    -6H3,(H,31,32)/t19-,21-,2
    2+,24-,25+,27-,28-,29+/m1
    /s1;
    MYWAIWDQTCHPTH-LJAIZBFVSA-N    		 C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C
    @]12C)[C@@]4(C)CC[C@H](O)[C@](C)([C@@H]4
    CC3)C(O)=O; O=C(O)C1(C2CCC3=C(C2(CCC1O)C
    )CCC4(C)C(C(C)CC\C=C(/C)C)CCC34)C; C[CH]
    (CCC=C(C)C)[CH]1CC[CH]2C3=C(CC[C]12C)[C]
    4(C)CC[CH](O)[C](C)([CH]4CC3)C(O)=O; CC(
    CCC=C(C)C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4(
    C)C(=O)O)O)C)C; C[C@H](CCC=C(C)C)[C@H]1C
    C[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC
    [C@@H]([C@@]4(C)C(=O)O)O)C)C    		 (3beta,4alpha,5beta,14beta)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid;
    4alpha-carboxy-4beta-methyl-zymosterol
    5320 4D9
    CHEMBL609887
    ZINC000044460290    		 1 C19 H15 N3 O3 S InChI=1S/C19H15N3O3S/c23-
    18(16-9-11-5-1-4-8-15(11)
    26-16)22-14(19(24)25)10-1
    7-20-12-6-2-3-7-13(12)21-
    17/h1-9,14H,10H2,(H,20,21
    )(H,22,23)(H,24,25)/t14-/
    m1/s1;
    OEMQUBXYMQNIGH-CQSZACIVSA-N    		 c1ccc2c(c1)cc(s2)C(=O)NC(Cc3[nH]c4ccccc4
    n3)C(=O)O; OC(=O)[C@@H](Cc1[nH]c2ccccc2n
    1)NC(=O)c3sc4ccccc4c3; c1ccc2c(c1)cc(s2)
    C(=O)N[C@H](Cc3[nH]c4ccccc4n3)C(=O)O; OC
    (=O)[CH](Cc1[nH]c2ccccc2n1)NC(=O)c3sc4cc
    ccc4c3; O=C(O)C(NC(=O)c2sc1ccccc1c2)Cc4n
    c3ccccc3n4    		 3-(1H-benzimidazol-2-yl)-N-(1-benzothiophen-2-ylcarbonyl)-D-alanine;
    (R)-2-[(Benzo[b]thiophene-2-carbonyl)-amino]-3-(1H-benzoimidazol-2-yl)-propionic acid
    5321 4DB
    ZINC000058626707    		 0 C14 H17 N3 O4 InChI=1S/C14H17N3O4/c1-16
    (2)8-3-4-9-10(7-8)13(19)1
    7(12(9)18)6-5-11(15)14(20
    )21/h3-4,7,11H,5-6,15H2,1
    -2H3,(H,20,21)/t11-/m0/s1;
    PYWIWJYKCYMUMG-NSHDSACASA-N    		 O=C(O)C(N)CCN2C(=O)c1ccc(cc1C2=O)N(C)C;
    CN(C)c1ccc2C(=O)N(CC[CH](N)C(O)=O)C(=O)c
    2c1; CN(C)c1ccc2c(c1)C(=O)N(C2=O)CCC(C(=
    O)O)N; CN(C)c1ccc2c(c1)C(=O)N(C2=O)CC[C@
    @H](C(=O)O)N; CN(C)c1ccc2C(=O)N(CC[C@H](
    N)C(O)=O)C(=O)c2c1    		 (2S)-2-amino-4-[5-(dimethylamino)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]butanoic acid
    5322 4DC
    CHEMBL1096435
    ZINC000003817750    		 1 C18 H22 N2 O3 S2 InChI=1S/C18H22N2O3S2/c1-
    25(22,23)15-8-6-14(7-9-15
    )16(12-13-4-2-3-5-13)17(2
    1)20-18-19-10-11-24-18/h6
    -11,13,16H,2-5,12H2,1H3,(
    H,19,20,21)/t16-/m1/s1;
    NEQSWPCDHDQINX-MRXNPFEDSA-N    		 C[S](=O)(=O)c1ccc(cc1)[CH](CC2CCCC2)C(=O
    )Nc3sccn3; CS(=O)(=O)c1ccc(cc1)C(CC2CCCC
    2)C(=O)Nc3nccs3; O=C(Nc1nccs1)C(c2ccc(cc
    2)S(=O)(=O)C)CC3CCCC3; CS(=O)(=O)c1ccc(c
    c1)[C@@H](CC2CCCC2)C(=O)Nc3nccs3; C[S](=
    O)(=O)c1ccc(cc1)[C@@H](CC2CCCC2)C(=O)Nc3
    sccn3    		 (2R)-3-cyclopentyl-2-[4-(methylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)propanamide
    5323 4DD
    ZINC000001665103    		 1 C10 H15 N InChI=1S/C10H15N/c1-9(11)
    7-8-10-5-3-2-4-6-10/h2-6,
    9H,7-8,11H2,1H3/t9-/m1/s1;
    WECUIGDEWBNQJJ-SECBINFHSA-N    		 CC(CCc1ccccc1)N; C[C@H](CCc1ccccc1)N; C(
    CCc1ccccc1)(N)C; C[CH](N)CCc1ccccc1; C[C
    @@H](N)CCc1ccccc1    		 (2R)-4-phenylbutan-2-amine
    5324 4DE
    CHEMBL1230268
    DB04469
    ZINC000008729813    		 2 C15 H18 N2 O3 InChI=1S/C15H18N2O3/c1-5-
    20-15(18)14-10(2)16-17(11
    (14)3)12-6-8-13(19-4)9-7-
    12/h6-9H,5H2,1-4H3;
    ZDSXCFSUGVAQSB-UHFFFAOYSA-N    		 O=C(OCC)c2c(nn(c1ccc(OC)cc1)c2C)C; CCOC(
    =O)c1c(C)nn(c1C)c2ccc(OC)cc2; CCOC(=O)c1
    c(nn(c1C)c2ccc(cc2)OC)C    		 1-(4-METHOXYPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
    5325 4DF
    ZINC000034838103    		 1 C20 H18 Cl N7 O2 S InChI=1S/C20H18ClN7O2S/c1
    -2-28(17-5-3-4-16-14(17)1
    0-23-27-16)19-15(21)11-22
    -20(26-19)25-13-7-6-12-9-
    24-31(29,30)18(12)8-13/h3
    -8,10-11,24H,2,9H2,1H3,(H
    ,23,27)(H,22,25,26);
    XZUGISDIVDJNBC-UHFFFAOYSA-N    		 CCN(c1cccc2[nH]ncc12)c3nc(Nc4ccc5CN[S](=
    O)(=O)c5c4)ncc3Cl; CCN(c3nc(Nc2ccc1CNS(=
    O)(c1c2)=O)ncc3Cl)c4cccc5c4cnn5; CCN(c1c
    ccc2c1cn[nH]2)c3c(cnc(n3)Nc4ccc5c(c4)S(=
    O)(=O)NC5)Cl    		 5-chloro-N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~4~-ethyl-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-diamine
    5326 4DG
    CHEMBL517814
    ZINC000002569523    		 2 C8 H12 N5 O6 P InChI=1S/C8H12N5O6P/c9-8-
    11-6-5(7(14)12-8)10-3-13(
    6)4-18-1-2-19-20(15,16)17
    /h3H,1-2,4H2,(H2,15,16,17
    )(H3,9,11,12,14);
    KUOAJOVOKFATQE-UHFFFAOYSA-N    		 NC1=Nc2n(COCCO[P](O)(O)=O)cnc2C(=O)N1; c
    1nc2c(n1COCCOP(=O)(O)O)N=C(NC2=O)N    		 2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl dihydrogen phosphate;
    acyclic guanosine monophosphate;
    acyclovir monophosphate
    5327 4DH
    ZINC000058638559    		 1 C21 H19 N5 O3 InChI=1S/C21H19N5O3/c1-26
    -18(11-16(25-26)13-7-3-2-
    4-8-13)20(27)24-17(21(28)
    29)12-19-22-14-9-5-6-10-1
    5(14)23-19/h2-11,17H,12H2
    ,1H3,(H,22,23)(H,24,27)(H
    ,28,29)/t17-/m1/s1;
    ZNVHZOFBOKBNIL-QGZVFWFLSA-N    		 Cn1c(cc(n1)c2ccccc2)C(=O)N[C@H](Cc3[nH]c
    4ccccc4n3)C(=O)O; Cn1c(cc(n1)c2ccccc2)C(
    =O)NC(Cc3[nH]c4ccccc4n3)C(=O)O; O=C(O)C(
    NC(=O)c1cc(nn1C)c2ccccc2)Cc4nc3ccccc3n4;
    Cn1nc(cc1C(=O)N[CH](Cc2[nH]c3ccccc3n2)C
    (O)=O)c4ccccc4; Cn1nc(cc1C(=O)N[C@H](Cc2
    [nH]c3ccccc3n2)C(O)=O)c4ccccc4    		 3-(1H-benzimidazol-2-yl)-N-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]-D-alanine;
    (R)-3-(1H-Benzoimidazol-2-yl)-2-[(2-methyl-5-phenyl-2H-pyrazole-3-carbonyl)-amino]-propionic acid
    5328 4DI
    CHEMBL1230270
    DB07106
    ZINC000029747245    		 1 C7 H17 N3 S InChI=1S/C7H17N3S/c1-10(2
    )5-3-4-6-11-7(8)9/h3-6H2,
    1-2H3,(H3,8,9);
    UFYJLJINUGVUHO-UHFFFAOYSA-N    		 [H]/N=C(\N)/SCCCCN(C)C; [H]N=C(N)SCCCCN(
    C)C; CN(C)CCCCSC(N)=N; [N@H]=C(SCCCCN(C)
    C)N    		 4-(DIMETHYLAMINO)BUTYL IMIDOTHIOCARBAMATE;
    SKF-91488;
    4-(-DIMETHYLAMINO)BUTYL ESTER 4(-N,N-DIMETHYLAMINO)BUTYLISOTHIOUREA
    5329 4DJ
    ZINC000139779366    		 1 C22 H22 N8 O InChI=1S/C22H22N8O/c1-29-
    19-7-6-16(12-15(19)13-25-
    29)26-22-23-9-8-21(27-22)
    30(10-3-11-31)20-5-2-4-18
    -17(20)14-24-28-18/h2,4-9
    ,12-14,31H,3,10-11H2,1H3,
    (H,24,28)(H,23,26,27);
    VKBDFJNINXDOJC-UHFFFAOYSA-N    		 Cn1c2c(cn1)cc(cc2)Nc3nccc(n3)N(CCCO)c4c5
    c(ccc4)nnc5; Cn1ncc2cc(Nc3nccc(n3)N(CCCO
    )c4cccc5[nH]ncc45)ccc12; Cn1c2ccc(cc2cn1
    )Nc3nccc(n3)N(CCCO)c4cccc5c4cn[nH]5    		 3-(1H-indazol-4-yl{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}amino)propan-1-ol
    5330 4DK
    ZINC000139779186    		 1 C24 H23 N7 O2 InChI=1S/C24H23N7O2/c1-16
    -23(33-15-26-16)17-5-2-6-
    18(13-17)28-24-25-10-9-22
    (29-24)31(11-4-12-32)21-8
    -3-7-20-19(21)14-27-30-20
    /h2-3,5-10,13-15,32H,4,11
    -12H2,1H3,(H,27,30)(H,25,
    28,29);
    ONJMWLWJHWIOQJ-UHFFFAOYSA-N    		 Cc1c(ocn1)c2cccc(c2)Nc3nccc(n3)N(CCCO)c4
    cccc5c4cn[nH]5; Cc1c(ocn1)c2cc(ccc2)Nc3n
    ccc(n3)N(CCCO)c4c5c(ccc4)nnc5; Cc1ncoc1c
    2cccc(Nc3nccc(n3)N(CCCO)c4cccc5[nH]ncc45
    )c2    		 3-[1H-indazol-4-yl(2-{[3-(4-methyl-1,3-oxazol-5-yl)phenyl]amino}pyrimidin-4-yl)amino]propan-1-ol
    5331 4DL
    ZINC000139756333    		 1 C20 H19 N7 O3 S InChI=1S/C20H19N7O3S/c28-
    9-8-27(17-3-1-2-16-15(17)
    12-22-26-16)19-6-7-21-20(
    25-19)24-14-5-4-13-11-23-
    31(29,30)18(13)10-14/h1-7
    ,10,12,23,28H,8-9,11H2,(H
    ,22,26)(H,21,24,25);
    FJNNGDRUSXSMAJ-UHFFFAOYSA-N    		 OCCN(c1ccnc(Nc2ccc3CN[S](=O)(=O)c3c2)n1)
    c4cccc5[nH]ncc45; OCCN(c1nc(ncc1)Nc2cc3c
    (cc2)CNS3(=O)=O)c4cccc5nncc45; c1cc2c(cn
    [nH]2)c(c1)N(CCO)c3ccnc(n3)Nc4ccc5c(c4)S
    (=O)(=O)NC5    		 2-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]ethanol
    5332 4DM
    ZINC000004879692    		 2 C20 H17 N O7 InChI=1S/C20H17NO7/c1-7-9
    -3-2-4-11(22)13(9)16(24)1
    4-10(7)5-8-6-12(23)15(19(
    21)27)18(26)20(8,28)17(14
    )25/h2-4,8,22-24,28H,5-6H
    2,1H3,(H2,21,27)/t8-,20-/
    m0/s1;
    UEDQTQIXNDMDID-FHZGZLOMSA-N    		 Cc1c2cccc(c2c(c3c1C[C@H]4CC(=C(C(=O)[C@]
    4(C3=O)O)C(=O)N)O)O)O; Cc1c2C[C@H]3CC(=C
    (C(N)=O)C(=O)[C@@]3(O)C(=O)c2c(O)c4c(O)c
    ccc14)O; Cc1c2cccc(c2c(c3c1CC4CC(=C(C(=O
    )C4(C3=O)O)C(=O)N)O)O)O; O=C(N)C3=C(O)CC
    4Cc2c(c1cccc(O)c1c(O)c2C(=O)C4(O)C3=O)C;
    Cc1c2C[CH]3CC(=C(C(N)=O)C(=O)[C]3(O)C(=
    O)c2c(O)c4c(O)cccc14)O    		 (4aS,12aS)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide
    5333 4DN
    ZINC000139735573    		 1 C21 H21 N7 O3 S InChI=1S/C21H21N7O3S/c29-
    10-2-9-28(18-4-1-3-17-16(
    18)13-23-27-17)20-7-8-22-
    21(26-20)25-15-6-5-14-12-
    24-32(30,31)19(14)11-15/h
    1,3-8,11,13,24,29H,2,9-10
    ,12H2,(H,23,27)(H,22,25,2
    6);
    XIWBNOAYPAXNEG-UHFFFAOYSA-N    		 c1cc2c(cn[nH]2)c(c1)N(CCCO)c3ccnc(n3)Nc4
    ccc5c(c4)S(=O)(=O)NC5; OCCCN(c1ccnc(Nc2c
    cc3CN[S](=O)(=O)c3c2)n1)c4cccc5[nH]ncc45
    ; O=S1(=O)NCc2c1cc(cc2)Nc3nc(ccn3)N(CCCO
    )c4cccc5nncc45    		 3-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]propan-1-ol
    5334 4DO
    ZINC000034838115    		 1 C19 H16 F N7 O2 S InChI=1S/C19H16FN7O2S/c1-
    27(16-4-2-3-15-13(16)9-22
    -26-15)18-14(20)10-21-19(
    25-18)24-12-6-5-11-8-23-3
    0(28,29)17(11)7-12/h2-7,9
    -10,23H,8H2,1H3,(H,22,26)
    (H,21,24,25);
    AKKNJEBKJABIRC-UHFFFAOYSA-N    		 CN(c1cccc2[nH]ncc12)c3nc(Nc4ccc5CN[S](=O
    )(=O)c5c4)ncc3F; O=S1(=O)NCc2c1cc(cc2)Nc
    3ncc(F)c(n3)N(C)c4cccc5c4cnn5; CN(c1cccc
    2c1cn[nH]2)c3c(cnc(n3)Nc4ccc5c(c4)S(=O)(
    =O)NC5)F    		 N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-N~4~-(1H-indazol-4-yl)-N~4~-methylpyrimidine-2,4-diamine
    5335 4DP
    ZINC000034778355    		 0 C13 H15 N3 O4 InChI=1S/C13H15N3O4/c1-15
    (2)7-3-4-8-9(5-7)12(18)16
    (11(8)17)6-10(14)13(19)20
    /h3-5,10H,6,14H2,1-2H3,(H
    ,19,20)/t10-/m0/s1;
    NLRIIORQBUXJMD-JTQLQIEISA-N    		 CN(C)c1ccc2C(=O)N(C[CH](N)C(O)=O)C(=O)c2
    c1; CN(C)c1ccc2c(c1)C(=O)N(C2=O)C[C@@H](
    C(=O)O)N; CN(C)c1ccc2c(c1)C(=O)N(C2=O)CC
    (C(=O)O)N; CN(C)c1ccc2C(=O)N(C[C@H](N)C(
    O)=O)C(=O)c2c1; O=C(O)C(N)CN2C(=O)c1ccc(
    cc1C2=O)N(C)C    		 3-[5-(DIMETHYLAMINO)-1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL]-L-ALANINE;
    4-(N,N-DIMETHYLAMINO)PHTHALIMIDOALANYL;
    DAPA
    5336 4DQ
    ZINC000034838100    		 1 C20 H18 F N7 O2 S InChI=1S/C20H18FN7O2S/c1-
    2-28(17-5-3-4-16-14(17)10
    -23-27-16)19-15(21)11-22-
    20(26-19)25-13-7-6-12-9-2
    4-31(29,30)18(12)8-13/h3-
    8,10-11,24H,2,9H2,1H3,(H,
    23,27)(H,22,25,26);
    LLBDUMUPBVPAMJ-UHFFFAOYSA-N    		 CCN(c1cccc2c1cn[nH]2)c3c(cnc(n3)Nc4ccc5c
    (c4)S(=O)(=O)NC5)F; Fc3c(N(c2c1cnnc1ccc2
    )CC)nc(nc3)Nc5cc4S(=O)(=O)NCc4cc5; CCN(c
    1cccc2[nH]ncc12)c3nc(Nc4ccc5CN[S](=O)(=O
    )c5c4)ncc3F    		 N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~4~-ethyl-5-fluoro-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-diamine
    5337 4DS
    CHEMBL1162148
    ZINC000006844860    		 7 C16 H10 N2 O6 S4 InChI=1S/C16H10N2O6S4/c19
    -27(20,21)15-7-13(17-9-25
    )5-3-11(15)1-2-12-4-6-14(
    18-10-26)8-16(12)28(22,23
    )24/h1-8H,(H,19,20,21)(H,
    22,23,24)/b2-1+;
    YSCNMFDFYJUPEF-OWOJBTEDSA-N    		 c1cc(c(cc1N=C=S)S(=O)(=O)O)/C=C/c2ccc(cc
    2S(=O)(=O)O)N=C=S; O[S](=O)(=O)c1cc(ccc1
    C=Cc2ccc(cc2[S](O)(=O)=O)N=C=S)N=C=S; O=
    S(=O)(O)c1cc(\N=C=S)ccc1\C=C\c2ccc(\N=C=
    S)cc2S(=O)(=O)O; c1cc(c(cc1N=C=S)S(=O)(=
    O)O)C=Cc2ccc(cc2S(=O)(=O)O)N=C=S; O[S](=
    O)(=O)c1cc(ccc1/C=C/c2ccc(cc2[S](O)(=O)=
    O)N=C=S)N=C=S    		 4,4'-Diisothiocyano-2,2'-stilbenedisulfonic acid
    5338 4DT
    ZINC000263621190    		 1 C23 H25 F N8 O InChI=1S/C23H25FN8O/c1-2-
    31(20-6-3-5-19-17(20)13-2
    6-30-19)22-18(24)14-25-23
    (29-22)28-16-8-7-15-12-27
    -32(9-4-10-33)21(15)11-16
    /h3,5-6,8,11-14,27,33H,2,
    4,7,9-10H2,1H3,(H,26,30)(
    H,25,28,29);
    WTARZSVAAGFJEN-UHFFFAOYSA-N    		 Fc3cnc(NC1=CCC=2C(=C1)N(NC=2)CCCO)nc3N(c
    5c4cnnc4ccc5)CC; CCN(c1cccc2[nH]ncc12)c3
    nc(NC4=CCC5=CNN(CCCO)C5=C4)ncc3F; CCN(c1
    cccc2c1cn[nH]2)c3c(cnc(n3)NC4=CCC5=CNN(C
    5=C4)CCCO)F    		 3-[6-({4-[ethyl(1H-indazol-4-yl)amino]-5-fluoropyrimidin-2-yl}amino)-2,4-dihydro-1H-indazol-1-yl]propan-1-ol
    5339 4DU
    ZINC000098208483    		 0 C11 H15 N4 O6 P InChI=1S/C11H15N4O6P/c12-
    11-10-6(1-2-13-11)15(5-14
    -10)9-3-7(16)8(21-9)4-20-
    22(17,18)19/h1-2,5,7-9,16
    H,3-4H2,(H2,12,13)(H2,17,
    18,19)/t7-,8+,9+/m0/s1;
    IOMKKLVSDVQOGL-DJLDLDEBSA-N    		 Nc1nccc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO
    [P](O)(O)=O)O3; O=P(O)(O)OCC3OC(n1cnc2c1
    ccnc2N)CC3O; Nc1nccc2n(cnc12)[CH]3C[CH](
    O)[CH](CO[P](O)(O)=O)O3; c1cnc(c2c1n(cn2
    )C3CC(C(O3)COP(=O)(O)O)O)N; c1cnc(c2c1n(
    cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O
    )N    		 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-imidazo[4,5-c]pyridin-4-amine
    5340 4DV
    CHEMBL180650
    ZINC000028135431    		 1 C34 H31 Cl F N O2 InChI=1S/C34H31ClFNO2/c1-
    21-7-5-6-8-27(21)28-15-11
    -25(18-30(28)36)24-12-16-
    31-29(17-24)22(2)32(19-34
    (3,4)33(38)39)37(31)20-23
    -9-13-26(35)14-10-23/h5-1
    8H,19-20H2,1-4H3,(H,38,39
    );
    IYCJVTFMIQICDJ-UHFFFAOYSA-N    		 Cc1ccccc1c2ccc(cc2F)c3ccc4n(Cc5ccc(Cl)cc
    5)c(CC(C)(C)C(O)=O)c(C)c4c3; O=C(O)C(Cc5
    n(Cc1ccc(Cl)cc1)c2c(cc(cc2)c3ccc(c(c3)F)
    c4ccccc4C)c5C)(C)C; Cc1ccccc1c2ccc(cc2F)
    c3ccc4c(c3)c(c(n4Cc5ccc(cc5)Cl)CC(C)(C)C
    (=O)O)C    		 3-[1-(4-chlorobenzyl)-5-(2-fluoro-2'-methylbiphenyl-4-yl)-3-methyl-1H-indol-2-yl]-2,2-dimethylpropanoic acid
    5341 4DW
    ZINC000263620851    		 3 C20 H19 N5 O6 InChI=1S/C20H19N5O6/c21-2
    0-24-16-15(18(29)25-20)12
    (9-22-16)6-3-10-1-4-11(5-
    2-10)17(28)23-13(19(30)31
    )7-8-14(26)27/h1-2,4-5,7-
    9,13H,3,6H2,(H,23,28)(H,2
    6,27)(H,30,31)(H4,21,22,2
    4,25,29)/b8-7+/t13-/m0/s1;
    OOPGILDDKAKTLT-GWJCSSMESA-N    		 NC1=NC(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](/
    C=C/C(O)=O)C(O)=O)c[nH]c2N1; c1cc(ccc1CC
    c2c[nH]c3c2C(=O)N=C(N3)N)C(=O)NC(C=CC(=O
    )O)C(=O)O; NC1=NC(=O)c2c(CCc3ccc(cc3)C(=
    O)N[CH](C=CC(O)=O)C(O)=O)c[nH]c2N1; c1(c
    cc(cc1)C(=O)NC(C(O)=O)[C@H]=[C@H]C(=O)O)
    CCc2c3c(nc2)NC(=NC3=O)N; c1cc(ccc1CCc2c[
    nH]c3c2C(=O)N=C(N3)N)C(=O)N[C@@H](/C=C/C
    (=O)O)C(=O)O    		 N-{4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamic acid;
    pemetrexed
    5342 4DX
    ZINC000001701830    		 2 C7 H14 O InChI=1S/C7H14O/c1-6-4-2-
    3-5-7(6)8/h6-8H,2-5H2,1H3
    /t6-,7-/m0/s1;
    NDVWOBYBJYUSMF-BQBZGAKWSA-N    		 OC1CCCCC1C; CC1CCCCC1O; C[CH]1CCCC[CH]1O
    ; C[C@H]1CCCC[C@@H]1O    		 (1S,2S)-2-methylcyclohexanol;
    trans-2-methylcyclohexanol
    5343 4DY
    CHEMBL294199
    DB06774
    ZINC000001530575    		 26 C18 H27 N O3 InChI=1S/C18H27NO3/c1-14(
    2)8-6-4-5-7-9-18(21)19-13
    -15-10-11-16(20)17(12-15)
    22-3/h6,8,10-12,14,20H,4-
    5,7,9,13H2,1-3H3,(H,19,21
    )/b8-6+;
    YKPUWZUDDOIDPM-SOFGYWHQSA-N    		 CC(C)/C=C/CCCCC(=O)NCc1ccc(c(c1)OC)O; CO
    c1cc(CNC(=O)CCCCC=CC(C)C)ccc1O; c1(CNC(C
    CCC[C@H]=CC(C)C)=O)cc(OC)c(cc1)O; COc1cc
    (CNC(=O)CCCC/C=C/C(C)C)ccc1O; CC(C)C=CCC
    CCC(=O)NCc1ccc(c(c1)OC)O    		 (6E)-N-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide;
    Capsaicin;
    8-Methyl-N-vanillyl-trans-6-nonenamide;
    NGX-4010
    5344 4DZ
    CHEMBL412099
    ZINC000029136213    		 1 C23 H11 Cl N4 InChI=1S/C23H11ClN4/c24-1
    5-8-9-18-19(10-15)16-6-1-
    2-7-17(16)21-22(18)28-23(
    27-21)20-13(11-25)4-3-5-1
    4(20)12-26/h1-10H,(H,27,2
    8);
    BVFLHOOKHPFDCT-UHFFFAOYSA-N    		 c1ccc2c(c1)c3cc(ccc3c4c2nc([nH]4)c5c(ccc
    c5C#N)C#N)Cl; c5ccc(C#N)c(c4nc3c1c(cc(Cl
    )cc1)c2ccccc2c3n4)c5C#N; Clc1ccc2c3[nH]c
    (nc3c4ccccc4c2c1)c5c(cccc5C#N)C#N    		 2-(9-chloro-1H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile
    5345 4E0 2 C20 H42 F O2 P InChI=1S/C20H42FO2P/c1-3-
    5-7-8-9-10-11-12-13-14-15
    -16-17-18-19-23-24(21,22)
    20-6-4-2/h3-20H2,1-2H3/t2
    4-/m0/s1;
    CEGMKNGDPAYRIN-DEOSSOPVSA-N    		 CCCCCCCCCCCCCCCCOP(=O)(CCCC)F; CCCCCCCCC
    CCCCCCCO[P@@](F)(=O)CCCC; CCCCCCCCCCCCCC
    CCO[P](F)(=O)CCCC    		 1-[butyl(fluoranyl)phosphoryl]oxyhexadecane
    5346 4E1
    CHEMBL3589662
    ZINC000230506524    		 4 C16 H9 I N2 O2 InChI=1S/C16H9IN2O2/c17-1
    0-6-3-5-9-12-14(19-13(9)1
    0)8-4-1-2-7-11(8)18-15(12
    )16(20)21/h1-7,19H,(H,20,
    21);
    SDRAETFVRBBLOB-UHFFFAOYSA-N    		 c32c1nc4c(c1c(nc2cccc3)C(O)=O)cccc4I; c1
    ccc2c(c1)c3c(c4cccc(c4[nH]3)I)c(n2)C(=O)
    O; OC(=O)c1nc2ccccc2c3[nH]c4c(I)cccc4c13    		 10-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid
    5347 4E2
    CHEMBL3589671
    ZINC000230506579    		 1 C16 H8 Cl I N2 O2 InChI=1S/C16H8ClIN2O2/c17
    -10-3-1-2-8-12-14(20-13(8
    )10)9-6-7(18)4-5-11(9)19-
    15(12)16(21)22/h1-6,20H,(
    H,21,22);
    WGBRJADREQKUMW-UHFFFAOYSA-N    		 O=C(O)c1c3c(c2c(n1)ccc(c2)I)nc4c3cccc4Cl
    ; c1cc2c3c(c4cc(ccc4nc3C(=O)O)I)[nH]c2c(
    c1)Cl; OC(=O)c1nc2ccc(I)cc2c3[nH]c4c(Cl)
    cccc4c13    		 10-chloro-2-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid
    5348 4E3
    CHEMBL3589672
    ZINC000230506632    		 1 C16 H8 Br I N2 O2 InChI=1S/C16H8BrIN2O2/c17
    -10-3-1-2-8-12-14(20-13(8
    )10)9-6-7(18)4-5-11(9)19-
    15(12)16(21)22/h1-6,20H,(
    H,21,22);
    WYQPGNJIFZHADC-UHFFFAOYSA-N    		 OC(=O)c1nc2ccc(I)cc2c3[nH]c4c(Br)cccc4c1
    3; O=C(O)c1c3c(c2c(n1)ccc(c2)I)nc4c3cccc
    4Br; c1cc2c3c(c4cc(ccc4nc3C(=O)O)I)[nH]c
    2c(c1)Br    		 10-bromo-2-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid
    5349 4E4 1 C13 H20 N2 O2 InChI=1S/C13H20N2O2/c1-4-
    13(5-2,9-16)12(17)15-11-7
    -6-10(3)14-8-11/h6-8,16H,
    4-5,9H2,1-3H3,(H,15,17);
    FUZYSBUZNYZZBN-UHFFFAOYSA-N    		 C(C)C(CO)(C(=O)Nc1cnc(C)cc1)CC; CCC(CC)(
    CO)C(=O)Nc1ccc(nc1)C; CCC(CC)(CO)C(=O)Nc
    1ccc(C)nc1    		 2-ethyl-2-(hydroxymethyl)-N-(6-methylpyridin-3-yl)butanamide
    5350 4E5
    ZINC000221027480    		 2 C12 H13 N O5 InChI=1S/C12H13NO5/c14-8-
    4-6(3-7(5-8)11(15)16)9-1-
    2-13-10(9)12(17)18/h3-5,9
    -10,13-14H,1-2H2,(H,15,16
    )(H,17,18)/t9-,10+/m1/s1;
    RMJSXKKIOKMPOU-ZJUUUORDSA-N    		 OC(=O)[CH]1NCC[CH]1c2cc(O)cc(c2)C(O)=O;
    c1c(cc(cc1C(=O)O)O)C2CCNC2C(=O)O; c1c(cc
    (cc1C(=O)O)O)[C@H]2CCN[C@@H]2C(=O)O; OC(
    =O)[C@H]1NCC[C@@H]1c2cc(O)cc(c2)C(O)=O;
    N1C(C(O)=O)C(CC1)c2cc(cc(c2)O)C(O)=O    		 (3R)-3-(3-carboxy-5-hydroxyphenyl)-L-proline
    5351 4E6
    ZINC000064746431    		 0 C16 H28 InChI=1S/C16H28/c1-3-5-7-
    9-11-13-15-16-14-12-10-8-
    6-4-2/h3,7,9,11,13H,1,4-6
    ,8,10,12,14-16H2,2H3/b9-7
    +,13-11+;
    OPBISVRDVDRVHM-PTSVWTKZSA-N    		 CCCCCCCCCC=CC=CCC=C; CCCCCCCCC\C=C\C=C\C
    C=C; C(=C/C=C/CCCCCCCCC)\C\C=C; CCCCCCCC
    C/C=C/C=C/CC=C    		 (4E,6E)-hexadeca-1,4,6-triene
    5352 4E7
    ZINC000263620853    		 2 C15 H19 N O4 InChI=1S/C15H19NO4/c1-2-4
    -11-8-16-13(15(19)20)12(1
    1)9-5-3-6-10(7-9)14(17)18
    /h3,5-7,11-13,16H,2,4,8H2
    ,1H3,(H,17,18)(H,19,20)/t
    11-,12+,13+/m1/s1;
    OORLOXOWCACWSS-AGIUHOORSA-N    		 CCCC1CNC(C1c2cccc(c2)C(=O)O)C(=O)O; CCC[
    C@@H]1CN[C@@H]([C@H]1c2cccc(c2)C(O)=O)C(
    O)=O; N1C(C(C(C1)CCC)c2cc(ccc2)C(=O)O)C(
    O)=O; CCC[C@@H]1CN[C@@H]([C@H]1c2cccc(c2
    )C(=O)O)C(=O)O; CCC[CH]1CN[CH]([CH]1c2cc
    cc(c2)C(O)=O)C(O)=O    		 (3R,4S)-3-(3-carboxyphenyl)-4-propyl-L-proline
    5353 4E8
    CHEMBL3547107
    ZINC000263620478    		 4 C18 H20 F N5 InChI=1S/C18H20FN5/c19-16
    -5-1-3-15(13-16)4-2-8-20-
    9-6-17-7-10-22-18(23-17)2
    4-12-11-21-14-24/h1,3,5,7
    ,10-14,20H,2,4,6,8-9H2;
    GTABKUMYLUXCIH-UHFFFAOYSA-N    		 c1cc(cc(c1)F)CCCNCCc2ccnc(n2)n3ccnc3; Fc
    1cccc(c1)CCCNCCc2nc(ncc2)n3ccnc3; Fc1ccc
    c(CCCNCCc2ccnc(n2)n3ccnc3)c1    		 3-(3-fluorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine;
    N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(3-fluorophenyl)propan-1-amine
    5354 4E9
    ZINC000584904914    		 0 C27 H23 N6 O8 P InChI=1S/C27H23N6O8P/c28-
    26-31-24-22(25(36)32-26)3
    0-27(33(24)20-10-18(34)19
    (41-20)11-40-42(37,38)39)
    29-17-9-8-13-12-4-1-2-5-1
    4(12)23(35)16-7-3-6-15(17
    )21(13)16/h1-9,18-20,34H,
    10-11H2,(H,29,30)(H2,37,3
    8,39)(H3,28,31,32,36)/t18
    -,19+,20+/m0/s1;
    JKGHGBFHLIPVJU-XUVXKRRUSA-N    		 O(CC7OC(n2c1N=C(NC(c1nc2Nc4c5cccc6C(=O)c
    3ccccc3c(cc4)c56)=O)N)CC7O)P(O)(O)=O; c1
    ccc2c(c1)-c3ccc(c4c3c(ccc4)C2=O)Nc5nc6c(
    n5C7CC(C(O7)COP(=O)(O)O)O)N=C(NC6=O)N; N
    C1=Nc2n([C@H]3C[C@H](O)[C@@H](CO[P](O)(O
    )=O)O3)c(Nc4ccc5c6ccccc6C(=O)c7cccc4c57)
    nc2C(=O)N1; NC1=Nc2n([CH]3C[CH](O)[CH](C
    O[P](O)(O)=O)O3)c(Nc4ccc5c6ccccc6C(=O)c7
    cccc4c57)nc2C(=O)N1; c1ccc2c(c1)-c3ccc(c
    4c3c(ccc4)C2=O)Nc5nc6c(n5[C@H]7C[C@@H]([
    C@H](O7)COP(=O)(O)O)O)N=C(NC6=O)N    		 2'-deoxy-8-[(7-oxo-7H-benzo[de]anthracen-3-yl)amino]guanosine 5'-(dihydrogen phosphate)
    5355 4EA
    CHEMBL383541
    DB07107
    ZINC000014957382    		 1 C23 H22 N4 O InChI=1S/C23H22N4O/c24-20
    (12-19-14-27-23-4-2-1-3-2
    2(19)23)16-28-21-11-18(13
    -26-15-21)6-5-17-7-9-25-1
    0-8-17/h1-11,13-15,20,27H
    ,12,16,24H2/b6-5+/t20-/m0
    /s1;
    SGHXFHRRWFLILP-XJDXJNMNSA-N    		 c1ccc2c(c1)c(c[nH]2)CC(COc3cc(cnc3)C=Cc4
    ccncc4)N; N[C@H](COc1cncc(\C=C\c2ccncc2)
    c1)Cc3c[nH]c4ccccc34; c1ccc2c(c1)c(c[nH]
    2)C[C@@H](COc3cc(cnc3)\C=C\c4ccncc4)N; n
    1ccc(cc1)\C=C\c4cc(OCC(N)Cc3c2ccccc2nc3)
    cnc4; N[CH](COc1cncc(C=Cc2ccncc2)c1)Cc3c
    [nH]c4ccccc34    		 (1S)-2-(1H-INDOL-3-YL)-1-[({5-[(E)-2-PYRIDIN-4-YLVINYL]PYRIDIN-3-YL}OXY)METHYL]ETHYLAMINE
    5356 4EB
    ZINC000058626837    		 1 C29 H26 F N3 O5 S2 InChI=1S/C29H26FN3O5S2/c1
    -19-3-14-28(20(2)17-19)39
    -16-15-31-26-13-12-25(18-
    27(26)33(35)36)40(37,38)3
    2-29(34)23-6-4-21(5-7-23)
    22-8-10-24(30)11-9-22/h3-
    14,17-18,31H,15-16H2,1-2H
    3,(H,32,34);
    ZNFYRQYKAQRTCH-UHFFFAOYSA-N    		 Cc1ccc(c(c1)C)SCCNc2ccc(cc2[N+](=O)[O-])
    S(=O)(=O)NC(=O)c3ccc(cc3)c4ccc(cc4)F; Fc
    1ccc(cc1)c2ccc(cc2)C(=O)NS(=O)(=O)c3ccc(
    c([N+]([O-])=O)c3)NCCSc4ccc(cc4C)C; Cc1c
    cc(SCCNc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)
    NC(=O)c3ccc(cc3)c4ccc(F)cc4)c(C)c1    		 4-({2-[(2,4-DIMETHYLPHENYL)SULFANYL]ETHYL}AMINO)-N-[(4'-FLUORO-1,1'-BIPHENYL-4-YL)CARBONYL]-3-NITROBENZENESULFONAMIDE
    5357 4ED 2 C16 H14 N2 S InChI=1S/C16H14N2S/c1-11-
    8-14-15(9-12(11)2)19-16(1
    8-14)6-5-13-4-3-7-17-10-1
    3/h3-10H,1-2H3/b6-5+;
    RPEVBUFPLMBCTD-AATRIKPKSA-N    		 Cc1cc2sc(C=Cc3cccnc3)nc2cc1C; Cc1cc2sc(\
    C=C\c3cccnc3)nc2cc1C; c1ccncc1\C=C\c3nc2
    cc(C)c(cc2s3)C; Cc1cc2c(cc1C)sc(n2)C=Cc3
    cccnc3; Cc1cc2c(cc1C)sc(n2)/C=C/c3cccnc3    		 5,6-dimethyl-2-[(E)-2-(pyridin-3-yl)ethenyl]-1,3-benzothiazole
    5358 4EE
    CHEMBL1342336
    ZINC000004310230    		 4 C19 H18 N4 O2 S InChI=1S/C19H18N4O2S/c1-3
    -25-14-10-8-13(9-11-14)16
    -12-26-19-21-20-18(23(19)
    22-16)15-6-4-5-7-17(15)24
    -2/h4-11H,3,12H2,1-2H3;
    YARXQDMQMCNVMB-UHFFFAOYSA-N    		 CCOc1ccc(cc1)C2=Nn3c(nnc3SC2)c4ccccc4OC;
    CCOc1ccc(cc1)C2=Nn3c(SC2)nnc3c4ccccc4OC
    ; C4(c1ccc(OCC)cc1)=Nn3c(c2ccccc2OC)nnc3
    SC4    		 6-(4-ethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
    5359 4EF
    CHEMBL3814798
    ZINC000204911638    		 2 C17 H19 Cl N6 O3 S InChI=1S/C17H19ClN6O3S/c1
    -19-28(25,26)11-2-3-14(24
    -4-6-27-7-5-24)13(8-11)23
    -17-15-12(18)9-20-16(15)2
    1-10-22-17/h2-3,8-10,19H,
    4-7H2,1H3,(H2,20,21,22,23
    );
    LINMNMJCBXXKNC-UHFFFAOYSA-N    		 c43c(Nc2c(N1CCOCC1)ccc(c2)S(=O)(=O)NC)nc
    nc3ncc4Cl; CNS(=O)(=O)c1ccc(c(c1)Nc2c3c(
    c[nH]c3ncn2)Cl)N4CCOCC4; CN[S](=O)(=O)c1
    ccc(N2CCOCC2)c(Nc3ncnc4[nH]cc(Cl)c34)c1    		 3-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-(morpholin-4-yl)benzenesulfonamide
    5360 4EG
    ZINC000034618647    		 1 C11 H9 N O2 InChI=1S/C11H9NO2/c1-14-1
    1(13)7-10(8-12)9-5-3-2-4-
    6-9/h2-7H,1H3/b10-7+;
    GXUWXZSLWMEZET-JXMROGBWSA-N    		 COC(=O)[C@H]=C(C#N)c1ccccc1; COC(=O)C=C(
    C#N)c1ccccc1; COC(=O)/C=C(\C#N)/c1ccccc1
    ; COC(=O)\C=C(/C#N)c1ccccc1    		 methyl (2Z)-3-cyano-3-phenylprop-2-enoate
    5361 4EH
    ZINC000143833774    		 6 C16 H19 N7 O S InChI=1S/C16H19N7OS/c17-1
    6-15-14(21-9-22-16)10(3-2
    0-15)5-23-6-11(12(24)7-23
    )8-25-13-4-18-1-2-19-13/h
    1-4,9,11-12,20,24H,5-8H2,
    (H2,17,21,22)/t11-,12+/m1
    /s1;
    UMOBRIXOOIFSTP-NEPJUHHUSA-N    		 Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSc4cnccn4)
    C3)c[nH]c12; Nc1ncnc2c(CN3C[CH](O)[CH](C
    Sc4cnccn4)C3)c[nH]c12; c1cnc(cn1)SC[C@H]
    2CN(C[C@@H]2O)Cc3c[nH]c4c3ncnc4N; c1cnc(
    cn1)SCC2CN(CC2O)Cc3c[nH]c4c3ncnc4N; OC3C
    N(Cc1cnc2c1ncnc2N)CC3CSc4cnccn4    		 (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(pyrazin-2-ylsulfanyl)methyl]pyrrolidin-3-ol
    5362 4EI
    CHEMBL172763
    ZINC000043443262    		 2 C7 H F13 O2 InChI=1S/C7HF13O2/c8-2(9,
    1(21)22)3(10,11)4(12,13)5
    (14,15)6(16,17)7(18,19)20
    /h(H,21,22);
    ZWBAMYVPMDSJGQ-UHFFFAOYSA-N    		 OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F
    )C(F)(F)F; C(=O)(C(C(C(C(C(C(F)(F)F)(F)F
    )(F)F)(F)F)(F)F)(F)F)O    		 perfluoroheptanoic acid
    5363 4EJ
    CHEMBL3582427
    ZINC000263620868    		 2 C20 H15 N5 InChI=1S/C20H15N5/c21-12-
    15-6-8-17(9-7-15)18-14-23
    -20-11-10-19(24-25(18)20)
    22-13-16-4-2-1-3-5-16/h1-
    11,14H,13H2,(H,22,24);
    OXQTXNVWTNDAQF-UHFFFAOYSA-N    		 N#Cc1ccc(cc1)c2cnc3ccc(NCc4ccccc4)nn23;
    c1(ccc(cc1)c3n2nc(ccc2nc3)NCc4ccccc4)C#N
    ; c1ccc(cc1)CNc2ccc3ncc(n3n2)c4ccc(cc4)C
    #N    		 4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile
    5364 4EK
    CHEMBL3582439
    ZINC000116156918    		 1 C21 H18 F N5 InChI=1S/C21H18FN5/c22-16
    -6-3-5-15(13-16)18-8-4-12
    -26(18)21-10-9-20-24-14-1
    9(27(20)25-21)17-7-1-2-11
    -23-17/h1-3,5-7,9-11,13-1
    4,18H,4,8,12H2/t18-/m1/s1;
    RKERQEKFTWWCEY-GOSISDBHSA-N    		 c1ccnc(c1)c2cnc3n2nc(cc3)N4CCC[C@@H]4c5c
    ccc(c5)F; Fc1cccc(c1)[CH]2CCCN2c3ccc4ncc
    (n4n3)c5ccccn5; c1(cccc(c1)C5CCCN5c4nn3c
    (ncc3c2ncccc2)cc4)F; c1ccnc(c1)c2cnc3n2n
    c(cc3)N4CCCC4c5cccc(c5)F; Fc1cccc(c1)[C@
    H]2CCCN2c3ccc4ncc(n4n3)c5ccccn5    		 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(pyridin-2-yl)imidazo[1,2-b]pyridazine
    5365 4EL
    CHEMBL3582354
    ZINC000230585752    		 3 C23 H21 N5 O5 S2 InChI=1S/C23H21N5O5S2/c1-
    14-26-27-23(34-14)28-35(3
    1,32)20-6-4-19(5-7-20)24-
    12-15-9-17(11-18(10-15)22
    (29)30)16-3-8-21(33-2)25-
    13-16/h3-11,13,24H,12H2,1
    -2H3,(H,27,28)(H,29,30);
    CBZPCOUPBNLTKW-UHFFFAOYSA-N    		 c2c(c1ccc(OC)nc1)cc(cc2CNc4ccc(S(=O)(Nc3
    nnc(C)s3)=O)cc4)C(O)=O; Cc1nnc(s1)NS(=O)
    (=O)c2ccc(cc2)NCc3cc(cc(c3)C(=O)O)c4ccc(
    nc4)OC; COc1ccc(cn1)c2cc(CNc3ccc(cc3)[S]
    (=O)(=O)Nc4sc(C)nn4)cc(c2)C(O)=O    		 3-(6-methoxypyridin-3-yl)-5-[({4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}amino)methyl]benzoic acid
    5366 4EM
    ZINC000263621326    		 1 C16 H27 N4 O8 P InChI=1S/C16H27N4O8P/c1-1
    6(2,10-28-29(25,26)27)13(
    22)15(24)19-7-5-12(21)18-
    8-9-20-14(23)11-4-3-6-17-
    11/h3-4,6,13,17,22H,5,7-1
    0H2,1-2H3,(H,18,21)(H,19,
    24)(H,20,23)(H2,25,26,27)
    /t13-/m0/s1;
    ZAIDVOYGNFDUKJ-ZDUSSCGKSA-N    		 CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCC
    NC(=O)c1ccc[nH]1)O; CC(C)(COP(=O)(O)O)C(
    C(=O)NCCC(=O)NCCNC(=O)c1ccc[nH]1)O; CC(C
    )(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCN
    C(=O)c1[nH]ccc1; P(OCC(C(C(NCCC(=O)NCCNC
    (=O)c1cccn1)=O)O)(C)C)(O)(O)=O; CC(C)(CO
    [P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCNC(
    =O)c1[nH]ccc1    		 (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(1H-pyrrol-2-ylcarbonyl)amino]ethyl}amino)propyl]amino}butyl dihydrogen phosphate
    5367 4EN
    ZINC000584904874    		 0 C10 H14 N5 O6 P InChI=1S/C10H14N5O6P/c11-
    9-5-2-15(14-10(5)13-4-12-
    9)8-1-6(16)7(21-8)3-20-22
    (17,18)19/h2,4,6-8,16H,1,
    3H2,(H2,17,18,19)(H2,11,1
    2,13,14)/t6-,7+,8+/m0/s1;
    FDWHQNINLXXWJY-XLPZGREQSA-N    		 Nc1ncnc2nn(cc12)[C@H]3C[C@H](O)[C@@H](CO
    [P](O)(O)=O)O3; c1c2c(ncnc2nn1[C@H]3C[C@
    @H]([C@H](O3)COP(=O)(O)O)O)N; Nc1ncnc2nn
    (cc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3
    ; c1c2c(ncnc2nn1C3CC(C(O3)COP(=O)(O)O)O)
    N    		 [(2R,3S,5R)-5-(4-azanylpyrazolo[3,4-d]pyrimidin-2-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    5368 4EO
    ZINC000584905073    		 1 C15 H14 N2 O3 InChI=1S/C15H14N2O3/c1-2-
    9-7-12(14(19)8-13(9)18)17
    -11-6-4-3-5-10(11)16-15(1
    7)20/h3-8,18-19H,2H2,1H3,
    (H,16,20);
    ZNBISFUDIQEGEX-UHFFFAOYSA-N    		 CCc1cc(c(cc1O)O)N2c3ccccc3NC2=O; CCc1cc(
    N2C(=O)Nc3ccccc23)c(O)cc1O; O=C2Nc1ccccc
    1N2c3cc(c(cc3O)O)CC    		 1-(5-ethyl-2,4-dihydroxyphenyl)-1,3-dihydro-2H-benzimidazol-2-one
    5369 4EP
    ZINC000147750560    		 1 C16 H16 N2 O3 InChI=1S/C16H16N2O3/c1-2-
    5-10-8-13(15(20)9-14(10)1
    9)18-12-7-4-3-6-11(12)17-
    16(18)21/h3-4,6-9,19-20H,
    2,5H2,1H3,(H,17,21);
    SOTMROXSYBGQBW-UHFFFAOYSA-N    		 CCCc1cc(N2C(=O)Nc3ccccc23)c(O)cc1O; O=C2
    Nc1ccccc1N2c3cc(c(cc3O)O)CCC; CCCc1cc(c(
    cc1O)O)N2c3ccccc3NC2=O    		 1-(2,4-dihydroxy-5-propylphenyl)-1,3-dihydro-2H-benzimidazol-2-one
    5370 4EQ
    ZINC000584905032    		 1 C19 H17 Cl N4 O5 S InChI=1S/C19H17ClN4O5S/c2
    0-13-7-16(18(26)8-17(13)2
    5)24-15-4-3-11(6-14(15)23
    -19(24)27)9-22-30(28,29)1
    2-2-1-5-21-10-12/h1-8,10,
    22,25-26,28-29H,9H2,(H,23
    ,27);
    SQXCHUIGGIEAOA-UHFFFAOYSA-N    		 Oc1cc(O)c(cc1Cl)N2C(=O)Nc3cc(CN[S](O)(O)
    c4cccnc4)ccc23; c1cc(cnc1)S(NCc2ccc3c(c2
    )NC(=O)N3c4cc(c(cc4O)O)Cl)(O)O; OS(O)(c1
    cnccc1)NCc2cc3c(cc2)N(C(N3)=O)c4cc(Cl)c(
    cc4O)O    		 1-(5-chloro-2,4-dihydroxyphenyl)-5-({[dihydroxy(pyridin-3-yl)-lambda~4~-sulfanyl]amino}methyl)-1,3-dihydro-2H-benzimidazol-2-one
    5371 4ER
    CHEMBL342886
    ZINC000000090336    		 1 C9 H8 Cl N5 InChI=1S/C9H8ClN5/c10-6-4
    -2-1-3-5(6)7-13-8(11)15-9
    (12)14-7/h1-4H,(H4,11,12,
    13,14,15);
    RDRNLYCDZBVQKZ-UHFFFAOYSA-N    		 Clc1c(cccc1)c2nc(nc(n2)N)N; c1ccc(c(c1)c
    2nc(nc(n2)N)N)Cl; Nc1nc(N)nc(n1)c2ccccc2
    Cl    		 6-(2-chlorophenyl)-1,3,5-triazine-2,4-diamine
    5372 4ES
    ZINC000584905057    		 2 C11 H9 Cl N4 O2 InChI=1S/C11H9ClN4O2/c1-6
    -4-10(15-11(13)14-6)8-3-2
    -7(16(17)18)5-9(8)12/h2-5
    H,1H3,(H2,13,14,15);
    WXAXQCBBEHOVNK-UHFFFAOYSA-N    		 Cc1cc(nc(N)n1)c2ccc(cc2Cl)[N+]([O-])=O;
    Cc1cc(nc(n1)N)c2ccc(cc2Cl)[N+](=O)[O-];
    [O-][N+](=O)c1ccc(c(c1)Cl)c2cc(nc(n2)N)C    		 4-(2-chloro-4-nitrophenyl)-6-methylpyrimidin-2-amine
    5373 4ET
    ZINC000584904858    		 1 C13 H9 Cl O3 InChI=1S/C13H9ClO3/c14-9-
    3-6-12(16)11(7-9)13(17)8-
    1-4-10(15)5-2-8/h1-7,15-1
    6H;
    AXWPSTUQDSXPCN-UHFFFAOYSA-N    		 Clc1cc(c(cc1)O)C(c2ccc(cc2)O)=O; c1cc(cc
    c1C(=O)c2cc(ccc2O)Cl)O; Oc1ccc(cc1)C(=O)
    c2cc(Cl)ccc2O    		 (5-chloro-2-hydroxyphenyl)(4-hydroxyphenyl)methanone
    5374 4EU
    CHEMBL1905072
    ZINC000000037292    		 3 C13 H10 O4 InChI=1S/C13H10O4/c14-9-3
    -1-8(2-4-9)13(17)11-6-5-1
    0(15)7-12(11)16/h1-7,14-1
    6H;
    OKJFKPFBSPZTAH-UHFFFAOYSA-N    		 Oc1ccc(cc1)C(=O)c2ccc(O)cc2O; c1cc(ccc1C
    (=O)c2ccc(cc2O)O)O; O=C(c1ccc(cc1O)O)c2c
    cc(cc2)O    		 (2,4-dihydroxyphenyl)(4-hydroxyphenyl)methanone
    5375 4EV
    ZINC000078412463    		 1 C13 H10 O4 InChI=1S/C13H10O4/c14-9-3
    -1-2-8(6-9)13(17)11-5-4-1
    0(15)7-12(11)16/h1-7,14-1
    6H;
    NBKYIYGREQXQJY-UHFFFAOYSA-N    		 Oc1ccc(c(O)c1)C(=O)c2cccc(O)c2; c1cc(cc(
    c1)O)C(=O)c2ccc(cc2O)O; O=C(c1ccc(cc1O)O
    )c2cccc(c2)O    		 (2,4-dihydroxyphenyl)(3-hydroxyphenyl)methanone
    5376 4EW 1 C20 H19 Cl F N9 InChI=1S/C20H19ClFN9/c21-
    11-5-12-13(7-24-17(12)23-
    6-11)18-25-8-14(22)19(27-
    18)26-16-10-3-1-9(2-4-10)
    15(16)20-28-30-31-29-20/h
    5-10,15-16H,1-4H2,(H,23,2
    4)(H,25,26,27)(H,28,29,30
    ,31)/t9-,10+,15-,16-/m0/s
    1;
    PBMXGNXNEBOBGM-UIHHKEIPSA-N    		 c1c(cnc2c1c(c[nH]2)c3ncc(c(n3)N[C@@H]4[C
    @H](C5CCC4CC5)c6[nH]nnn6)F)Cl; Fc1cnc(nc
    1N[CH]2C3CCC(CC3)[CH]2c4[nH]nnn4)c5c[nH]
    c6ncc(Cl)cc56; c1c(cnc2c1c(c[nH]2)c3ncc(
    c(n3)NC4C5CCC(C4c6[nH]nnn6)CC5)F)Cl; Fc1
    cnc(nc1N[C@H]2C3CCC(CC3)[C@@H]2c4[nH]nnn
    4)c5c[nH]c6ncc(Cl)cc56; C1C6CCC(C1)C(Nc4
    c(cnc(c3c2cc(Cl)cnc2nc3)n4)F)C6c5nnnn5    		 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,2S,3S,4R)-3-(1H-tetrazol-5-yl)bicyclo[2.2.2]oct-2-yl]pyrimidin-4-amine
    5377 4EX 0 C5 H10 B O6 InChI=1S/C5H10BO6/c1-5-4(
    3(7)2-10-5)11-6(8,9)12-5/
    h3-4,7-9H,2H2,1H3/t3-,4+,
    5+/m0/s1;
    OWQXKULJXBGEGX-VPENINKCSA-N    		 C[C@]12OC[C@H](O)[C@H]1O[B](O)(O)O2; C[C
    ]12OC[CH](O)[CH]1O[B](O)(O)O2; B1(OC2C(C
    OC2(O1)C)O)(O)O; B1(O[C@@H]2[C@H](CO[C@@
    ]2(O1)C)O)(O)O    		 (3~{a}~{S},6~{S},6~{a}~{R})-3~{a}-methyl-2,2-bis(oxidanyl)-6,6~{a}-dihydro-5~{H}-furo[2,3-d][1,3,2]dioxaborol-6-ol
    5378 4EY 5 C12 H15 N O8 P S2 InChI=1S/C12H14NO8PS2/c14
    -9-8(4-20-22(17,18)19)21-
    11(10(9)15)13-2-6(5-23)1-
    7(3-13)12(16)24/h1-3,5,8-
    11,14-15H,4H2,(H2-,16,17,
    18,19,24)/p+1/t8-,9-,10-,
    11-/m1/s1;
    NSIYRWZYSRADIJ-GWOFURMSSA-O    		 O=C(S)c1cc(c[n+](c1)C1OC(COP(=O)(O)O)C(O
    )C1O)C=S; O[CH]1[CH](O)[CH](O[CH]1CO[P](
    O)(O)=O)[n+]2cc(C=S)cc(c2)C(S)=O; c1c(c[
    n+](cc1C(=O)S)C2C(C(C(O2)COP(=O)(O)O)O)O
    )C=S; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[
    P](O)(O)=O)[n+]2cc(C=S)cc(c2)C(S)=O; c1c
    (c[n+](cc1C(=O)S)[C@H]2[C@@H]([C@@H]([C@
    H](O2)COP(=O)(O)O)O)O)C=S    		 3-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridin-1-ium;
    Dithiodinicotinic acid mononucleotide
    5379 4EZ
    ZINC000263620838    		 2 C14 H23 N5 O InChI=1S/C14H23N5O/c1-2-3
    -4-5-6-19(10-20)8-11-7-16
    -13-12(11)17-9-18-14(13)1
    5/h7,9,16,20H,2-6,8,10H2,
    1H3,(H2,15,17,18);
    OHTIHCJDNXLIDO-UHFFFAOYSA-N    		 CCCCCCN(Cc1c[nH]c2c1ncnc2N)CO; CCCCCCN(C
    O)Cc1c[nH]c2c(N)ncnc12; C(O)N(CCCCCC)Cc2
    c1ncnc(c1nc2)N    		 {[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl](hexyl)amino}methanol
    5380 4F0
    CHEMBL3604360
    ZINC000058546763    		 1 C13 H19 N5 O S InChI=1S/C13H19N5OS/c1-20
    -6-9-4-18(5-10(9)19)3-8-2
    -15-12-11(8)16-7-17-13(12
    )14/h2,7,9-10,15,19H,3-6H
    2,1H3,(H2,14,16,17)/t9-,1
    0+/m0/s1;
    NTHMDFGHOCNNOE-VHSXEESVSA-N    		 CSCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N; CSC[CH]
    1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc23; CSC[C@
    @H]1CN(C[C@H]1O)Cc2c[nH]c3c(N)ncnc23; c1
    nc(c3c(n1)c(CN2CC(CSC)C(C2)O)cn3)N; CSC[
    C@@H]1CN(C[C@H]1O)Cc2c[nH]c3c2ncnc3N    		 (3S,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol
    5381 4F1
    CHEMBL3598140
    ZINC000145839845    		 7 C22 H12 Cl F3 N2 O3 InChI=1S/C22H12ClF3N2O3/c
    23-16-6-3-5-15(22(24,25)2
    6)18(16)20(29)28-17-7-2-1
    -4-14(17)19(27-28)12-8-10
    -13(11-9-12)21(30)31/h1-1
    1H,(H,30,31);
    DANLZOIRUUHIIX-UHFFFAOYSA-N    		 n3(C(=O)c1c(Cl)cccc1C(F)(F)F)c4ccccc4c(c
    2ccc(cc2)C(O)=O)n3; c1ccc2c(c1)c(nn2C(=O
    )c3c(cccc3Cl)C(F)(F)F)c4ccc(cc4)C(=O)O;
    OC(=O)c1ccc(cc1)c2nn(C(=O)c3c(Cl)cccc3C(
    F)(F)F)c4ccccc24    		 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-indazol-3-yl}benzoic acid
    5382 4F2
    CHEMBL3577877    		 1 C22 H32 N6 O2 InChI=1S/C22H32N6O2/c1-14
    (2)24-22(30)26-17-10-8-16
    (9-11-17)25-21-23-13-15-7
    -12-19(29)28(20(15)27-21)
    18-5-3-4-6-18/h7,12-14,16
    -18H,3-6,8-11H2,1-2H3,(H,
    23,25,27)(H2,24,26,30)/t1
    6-,17-;
    QJPUIIKZKMYPSK-QAQDUYKDSA-N    		 CC(C)NC(=O)NC1CCC(CC1)Nc2ncc3c(n2)N(C(=O
    )C=C3)C4CCCC4; CC(C)NC(=O)N[CH]1CC[CH](C
    C1)Nc2ncc3C=CC(=O)N(C4CCCC4)c3n2; CC(C)N
    C(=O)N[C@H]1CC[C@@H](CC1)Nc2ncc3C=CC(=O)
    N(C4CCCC4)c3n2; C1CC(CCC1Nc4nc3c(C=CC(=O
    )N3C2CCCC2)cn4)NC(NC(C)C)=O    		 1-{trans-4-[(8-cyclopentyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl}-3-propan-2-ylurea
    5383 4F3
    DB01674
    ZINC000103526973    		 0 C17 H19 F N4 O4 InChI=1S/C17H19FN4O4/c1-8
    (23)15(19)16-21-12(17(26)
    22(16)7-13(24)25)5-9-6-20
    -11-4-2-3-10(18)14(9)11/h
    2-4,6,8,15,20,23,26H,5,7,
    19H2,1H3,(H,24,25)/t8-,15
    -/m0/s1;
    AYMRQIHECFEMIQ-AYVTZFPOSA-N    		 C[C@@H]([C@@H](c1nc(c(n1CC(=O)O)O)Cc2c[n
    H]c3c2c(ccc3)F)N)O; C[CH](O)[CH](N)c1nc(
    Cc2c[nH]c3cccc(F)c23)c(O)n1CC(O)=O; CC(C
    (c1nc(c(n1CC(=O)O)O)Cc2c[nH]c3c2c(ccc3)F
    )N)O; C[C@H](O)[C@H](N)c1nc(Cc2c[nH]c3cc
    cc(F)c23)c(O)n1CC(O)=O; O=C(O)Cn1c(O)c(n
    c1C(N)C(O)C)Cc3c2c(F)cccc2nc3    		 [2-(1-AMINO-2-HYDROXY-PROPYL)-4-(4-FLUORO-1H-INDOL-3-YLMETHYL)-5-HYDROXY-IMIDAZOL-1-YL]-ACETIC ACID
    5384 4F4
    CHEMBL3605584
    ZINC000142023201    		 2 C24 H19 N5 O2 S2 InChI=1S/C24H19N5O2S2/c30
    -23(15-29-21-5-2-1-4-20(2
    1)26-27-29)28(14-17-11-13
    -32-16-17)19-9-7-18(8-10-
    19)25-24(31)22-6-3-12-33-
    22/h1-13,16H,14-15H2,(H,2
    5,31);
    HQQZSZFMWLZVJI-UHFFFAOYSA-N    		 c2(ccc(NC(=O)c1cccs1)cc2)N(C(=O)Cn4c3c(c
    ccc3)nn4)Cc5cscc5; c1ccc2c(c1)nnn2CC(=O)
    N(Cc3ccsc3)c4ccc(cc4)NC(=O)c5cccs5; O=C(
    Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(NC(=O)c5
    sccc5)cc4    		 N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}thiophene-2-carboxamide
    5385 4F5 2 C26 H28 N6 O3 S InChI=1S/C26H28N6O3S/c1-1
    7(33)27-19-9-11-20(12-10-
    19)32(23(34)15-31-22-8-6-
    5-7-21(22)29-30-31)24(18-
    13-14-36-16-18)25(35)28-2
    6(2,3)4/h5-14,16,24H,15H2
    ,1-4H3,(H,27,33)(H,28,35)
    /t24-/m1/s1;
    PJMHAMNPKRDQBR-XMMPIXPASA-N    		 CC(=O)Nc1ccc(cc1)N([C@@H](C(=O)NC(C)(C)C
    )c2cscc2)C(=O)Cn3nnc4ccccc34; CC(=O)Nc1c
    cc(cc1)N(C(c2ccsc2)C(=O)NC(C)(C)C)C(=O)C
    n3c4ccccc4nn3; CC(=O)Nc1ccc(cc1)N([C@H](
    c2ccsc2)C(=O)NC(C)(C)C)C(=O)Cn3c4ccccc4n
    n3; CC(=O)Nc1ccc(cc1)N([CH](C(=O)NC(C)(C
    )C)c2cscc2)C(=O)Cn3nnc4ccccc34; CC(Nc4cc
    c(N(C(c1cscc1)C(NC(C)(C)C)=O)C(=O)Cn2nnc
    3c2cccc3)cc4)=O    		 N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]acetamide
    5386 4F6
    ZINC000116154819    		 1 C23 H18 F N5 O InChI=1S/C23H18FN5O/c24-1
    9-3-1-2-18(12-19)21-15-30
    -11-10-28(21)23-9-8-22-26
    -14-20(29(22)27-23)17-6-4
    -16(13-25)5-7-17/h1-9,12,
    14,21H,10-11,15H2/t21-/m0
    /s1;
    OGLFUDJJJDTBFS-NRFANRHFSA-N    		 c1cc(cc(c1)F)C2COCCN2c3ccc4ncc(n4n3)c5cc
    c(cc5)C#N; c1cc(cc(c1)F)[C@@H]2COCCN2c3c
    cc4ncc(n4n3)c5ccc(cc5)C#N; Fc1cccc(c1)[C
    @@H]2COCCN2c3ccc4ncc(n4n3)c5ccc(cc5)C#N;
    c5(cc(C4N(c3ccc1n(c(cn1)c2ccc(cc2)C#N)n
    3)CCOC4)ccc5)F; Fc1cccc(c1)[CH]2COCCN2c3
    ccc4ncc(n4n3)c5ccc(cc5)C#N    		 4-{6-[(3R)-3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl}benzonitrile
    5387 4F7
    CHEMBL2180006
    ZINC000072318705    		 2 C19 H16 N4 InChI=1S/C19H16N4/c1-2-6-
    14(7-3-1)18-13-21-19(23-1
    8)11-10-15-12-20-16-8-4-5
    -9-17(16)22-15/h1-9,12-13
    H,10-11H2,(H,21,23);
    HMXBVTKCTWFFHC-UHFFFAOYSA-N    		 c1ccc(cc1)c2c[nH]c(n2)CCc3cnc4ccccc4n3;
    C(Cc1cnc2ccccc2n1)c3[nH]cc(n3)c4ccccc4;
    c1ccccc1c2nc(nc2)CCc4cnc3ccccc3n4    		 2-[2-(4-phenyl-1H-imidazol-2-yl)ethyl]quinoxaline
    5388 4F8
    CHEMBL1230276
    ZINC000000189552    		 1 C11 H8 N2 O4 InChI=1S/C11H8N2O4/c14-10
    (15)7-8(11(16)17)13-9(12-
    7)6-4-2-1-3-5-6/h1-5H,(H,
    12,13)(H,14,15)(H,16,17);
    GTYWKHXMYZVFSU-UHFFFAOYSA-N    		 c1ccc(cc1)c2[nH]c(c(n2)C(=O)O)C(=O)O; O=
    C(O)c2nc(c1ccccc1)nc2C(=O)O; OC(=O)c1[nH
    ]c(nc1C(O)=O)c2ccccc2    		 2-PHENYL-1H-IMIDAZOLE-4,5-DICARBOXYLIC ACID
    5389 4F9
    CHEMBL69810
    ZINC000026270106    		 1 C8 H7 N3 InChI=1S/C8H7N3/c1-3-9-4-
    2-7(1)8-5-10-6-11-8/h1-6H
    ,(H,10,11);
    AJQQGJNKKDEODG-UHFFFAOYSA-N    		 c1cnccc1c2cnc[nH]2; [nH]1cncc1c2ccncc2;
    c1c(ccnc1)c2cncn2    		 4-(1H-imidazol-5-yl)pyridine
    5390 4FA
    DB03669
    ZINC000000388332    		 1 C8 H9 F O InChI=1S/C8H9FO/c9-8-3-1-
    7(2-4-8)5-6-10/h1-4,10H,5
    -6H2;
    MWUVGXCUHWKQJE-UHFFFAOYSA-N    		 c1cc(ccc1CCO)F; Fc1ccc(cc1)CCO; OCCc1ccc
    (F)cc1    		 4-FLUOROPHENETHYL ALCOHOL
    5391 4FB
    ZINC000002584017    		 0 C5 H8 F N O2 InChI=1S/C5H8FNO2/c6-3-1-
    4(5(8)9)7-2-3/h3-4,7H,1-2
    H2,(H,8,9)/t3-,4-/m0/s1;
    ZIWHMENIDGOELV-IMJSIDKUSA-N    		 C1C(CNC1C(=O)O)F; O=C(O)C1NCC(F)C1; OC(=
    O)[CH]1C[CH](F)CN1; OC(=O)[C@@H]1C[C@H](
    F)CN1; C1[C@@H](CN[C@@H]1C(=O)O)F    		 (4S)-4-FLUORO-L-PROLINE
    5392 4FC
    CHEMBL106708
    DB07108
    ZINC000002382451    		 2 C13 H9 F O2 InChI=1S/C13H9FO2/c14-12-
    7-5-10(6-8-12)9-1-3-11(4-
    2-9)13(15)16/h1-8H,(H,15,
    16);
    LXWNTLBMNCXRQN-UHFFFAOYSA-N    		 Fc2ccc(c1ccc(C(=O)O)cc1)cc2; OC(=O)c1ccc
    (cc1)c2ccc(F)cc2; c1cc(ccc1c2ccc(cc2)F)C
    (=O)O    		 4'-FLUORO-1,1'-BIPHENYL-4-CARBOXYLIC ACID
    5393 4FD
    CHEMBL5273928    		 1 C13 H13 N3 O InChI=1S/C13H13N3O/c14-13
    (17)11-6-7-12(16-9-11)15-
    8-10-4-2-1-3-5-10/h1-7,9H
    ,8H2,(H2,14,17)(H,15,16);
    JLARFNBDECTDMW-UHFFFAOYSA-N    		 NC(c1cnc(cc1)NCc2ccccc2)=O; NC(=O)c1ccc(
    NCc2ccccc2)nc1; c1ccc(cc1)CNc2ccc(cn2)C(
    =O)N    		 6-(benzylamino)pyridine-3-carboxamide
    5394 4FE
    CHEMBL233295
    DB07109
    ZINC000000156055    		 1 C10 H10 O4 InChI=1S/C10H10O4/c1-14-9
    -4-2-7(6-8(9)11)3-5-10(12
    )13/h2-6,11H,1H3,(H,12,13
    )/b5-3+;
    QURCVMIEKCOAJU-HWKANZROSA-N    		 O=C(O)\C=C\c1ccc(OC)c(O)c1; COc1ccc(cc1O
    )\C=C\C(=O)O; COc1ccc(C=CC(O)=O)cc1O; CO
    c1ccc(/C=C/C(O)=O)cc1O; COc1ccc(cc1O)C=C
    C(=O)O    		 (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid;
    3-(3-HYDROXY-4-METHOXYPHENYL)-2-PROPENOIC ACID
    5395 4FF
    CHEMBL1230279
    ZINC000005116121    		 1 C11 H10 N2 O2 InChI=1S/C11H10N2O2/c1-7-
    9(11(14)15)13-10(12-7)8-5
    -3-2-4-6-8/h2-6H,1H3,(H,1
    2,13)(H,14,15);
    NEDPOZZCAYIDNP-UHFFFAOYSA-N    		 Cc1c(nc([nH]1)c2ccccc2)C(=O)O; O=C(O)c2n
    c(c1ccccc1)nc2C; Cc1[nH]c(nc1C(O)=O)c2cc
    ccc2    		 5-METHYL-2-PHENYL-1H-IMIDAZOLE-4-CARBOXYLIC ACID
    5396 4FG
    CHEMBL1324108
    ZINC000019796190    		 1 C6 H7 N3 O InChI=1S/C6H7N3O/c7-5-2-1
    -4(3-9-5)6(8)10/h1-3H,(H2
    ,7,9)(H2,8,10);
    ZLWYEPMDOUQDBW-UHFFFAOYSA-N    		 NC(=O)c1ccc(N)nc1; c1cc(ncc1C(=O)N)N; c1
    c(cnc(c1)N)C(=O)N    		 6-aminopyridine-3-carboxamide
    5397 4FH
    CHEMBL3326435
    ZINC000139648072    		 1 C6 H4 F3 N O S InChI=1S/C6H4F3NOS/c7-6(8
    ,9)4-1-2-10(11)5(12)3-4/h
    1-3,11H;
    LFJNCYOAHJYDNR-UHFFFAOYSA-N    		 C1=CN(C(=S)C=C1C(F)(F)F)O; ON1C=CC(=CC1=
    S)C(F)(F)F; S=C1C=C(C=CN1O)C(F)(F)F    		 1-hydroxy-4-(trifluoromethyl)pyridine-2(1H)-thione
    5398 4FI
    CHEMBL594587
    ZINC000045354165    		 1 C24 H21 N3 O3 InChI=1S/C24H21N3O3/c1-27
    -22(15-20(26-27)18-8-3-2-
    4-9-18)23(28)25-21(24(29)
    30)14-16-11-12-17-7-5-6-1
    0-19(17)13-16/h2-13,15,21
    H,14H2,1H3,(H,25,28)(H,29
    ,30)/t21-/m1/s1;
    VKQVQSJCBBIJFN-OAQYLSRUSA-N    		 O=C(O)C(NC(=O)c1cc(nn1C)c2ccccc2)Cc4cc3c
    cccc3cc4; Cn1c(cc(n1)c2ccccc2)C(=O)N[C@H
    ](Cc3ccc4ccccc4c3)C(=O)O; Cn1c(cc(n1)c2c
    cccc2)C(=O)NC(Cc3ccc4ccccc4c3)C(=O)O; Cn
    1nc(cc1C(=O)N[CH](Cc2ccc3ccccc3c2)C(O)=O
    )c4ccccc4; Cn1nc(cc1C(=O)N[C@H](Cc2ccc3c
    cccc3c2)C(O)=O)c4ccccc4    		 (2R)-2-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]-3-naphthalen-2-yl-propanoic acid
    5399 4FJ
    CHEMBL2171931
    ZINC000095554516    		 1 C30 H30 F N5 O2 InChI=1S/C30H30FN5O2/c1-2
    0-27(24-4-2-3-9-32-24)34-
    25-16-21(31)5-6-23(25)28(
    20)36-19-30(7-12-37-13-8-
    30)29-26(36)17-22(18-33-2
    9)35-10-14-38-15-11-35/h2
    -6,9,16-18H,7-8,10-15,19H
    2,1H3;
    JZYCUVQYCHLFBL-UHFFFAOYSA-N    		 Fc7ccc2c(nc(c1ncccc1)c(c2N5c3cc(cnc3C4(C
    COCC4)C5)N6CCOCC6)C)c7; Cc1c(c2ccc(cc2nc
    1c3ccccn3)F)N4CC5(CCOCC5)c6c4cc(cn6)N7CC
    OCC7; Cc1c(nc2cc(F)ccc2c1N3CC4(CCOCC4)c5
    ncc(cc35)N6CCOCC6)c7ccccn7    		 1'-[7-fluoro-3-methyl-2-(pyridin-2-yl)quinolin-4-yl]-6'-(morpholin-4-yl)-1',2,2',3,5,6-hexahydrospiro[pyran-4,3'-pyrrolo[3,2-b]pyridine]
    5400 4FK
    ZINC000000321942    		 2 C17 H14 F N3 O S InChI=1S/C17H14FN3OS/c1-1
    1(22)19-14-6-2-12(3-7-14)
    16-10-23-17(21-16)20-15-8
    -4-13(18)5-9-15/h2-10H,1H
    3,(H,19,22)(H,20,21);
    SCEDDLGSZVKJMY-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)c2csc(n2)Nc3ccc(cc3)F;
    CC(=O)Nc1ccc(cc1)c1csc(Nc2ccc(F)cc2)n1;
    CC(=O)Nc1ccc(cc1)c2csc(Nc3ccc(F)cc3)n2    		 N-{4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]phenyl}acetamide
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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