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  • Click # to view 2D diagram of the ligand.
  • 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 hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    5801
    4R2    		 1 C32 H42 N12 O16 P2 InChI=1S/C32H42N12O16P2/c
    1-13-6-15-16(7-14(13)2)44
    (20(47)4-3-5-36-31(34)35)
    22-28(40-32(52)41-29(22)5
    1)42(15)8-17(45)23(48)18(
    46)9-57-61(53,54)60-62(55
    ,56)58-10-19-24(49)25(50)
    30(59-19)43-12-39-21-26(3
    3)37-11-38-27(21)43/h3-4,
    6-7,11-12,17-19,23-25,30,
    45-46,48-50H,5,8-10H2,1-2
    H3,(H,53,54)(H,55,56)(H2,
    33,37,38)(H4,34,35,36)(H2
    ,40,41,51,52)/b4-3+/t17-,
    18+,19+,23-,24+,25+,30+/m
    0/s1;
    UNPAMCKSCHHHHK-IGVXTPOKSA-N    		 Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=
    O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)
    n4cnc5c(N)ncnc45)C6=C(N(C(=O)C=CCNC(N)=N
    )c2cc1C)C(=O)NC(=O)N6; N=C(N)NC\C=C\C(=O
    )N1c2cc(C)c(C)cc2N(CC(O)C(O)C(O)COP(=O)(
    O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C
    2O)C=2NC(=O)NC(=O)C1=2; Cc1cc2c(cc1C)N(C
    3=C(N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(
    C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=
    O)C(=O)C=CCNC(=N)N; [H]/N=C(/N)\NC/C=C/C
    (=O)N1c2cc(c(cc2N(C3=C1C(=O)NC(=O)N3)C[C
    @@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC
    [C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncn
    c6N)O)O)O)O)O)C)C; Cc1cc2N(C[C@H](O)[C@H
    ](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@
    H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncn
    c45)C6=C(N(C(=O)\C=C\CNC(N)=N)c2cc1C)C(=
    O)NC(=O)N6    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[5-[(~{E})-4-carbamimidamidobut-2-enoyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
    5802
    4R3
    CHEMBL4862321    		 1 C14 H9 Cl2 N3 O4 S InChI=1S/C14H9Cl2N3O4S/c1
    -4-9(15)10(16)11(17-4)12(
    21)19-14-18-6-3-7(20)5(13
    (22)23)2-8(6)24-14/h2-3,1
    7,20H,1H3,(H,22,23)(H,18,
    19,21);
    SEAMOYQPPFJZJR-UHFFFAOYSA-N    		 Cc1[nH]c(C(=O)Nc2sc3cc(C(O)=O)c(O)cc3n2)
    c(Cl)c1Cl; Cc1c(c(c([nH]1)C(=O)Nc2nc3cc(
    c(cc3s2)C(=O)O)O)Cl)Cl    		 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-5-oxidanyl-1,3-benzothiazole-6-carboxylic acid
    5803
    4R5
    ZINC000584904885    		 1 C17 H13 F2 N3 O2 S InChI=1S/C17H13F2N3O2S/c1
    -24-12-4-2-3-10(5-12)11-6
    -13(18)16(14(19)7-11)22-1
    7(23)21-15-8-20-9-25-15/h
    2-9H,1H3,(H2,21,22,23);
    FLPJNPHNEKGCBD-UHFFFAOYSA-N    		 c1(cncs1)NC(=O)Nc2c(cc(cc2F)c3cccc(c3)OC
    )F; COc1cccc(c1)c2cc(F)c(NC(=O)Nc3scnc3)
    c(F)c2; COc1cccc(c1)c2cc(c(c(c2)F)NC(=O)
    Nc3cncs3)F    		 1-(3,5-difluoro-3'-methoxybiphenyl-4-yl)-3-(1,3-thiazol-5-yl)urea
    5804
    4R6
    ZINC000008343843    		 2 C19 H17 Cl N2 O3 InChI=1S/C19H17ClN2O3/c1-
    12-17(13(2)25-22-12)11-24
    -18-9-4-3-8-16(18)19(23)2
    1-15-7-5-6-14(20)10-15/h3
    -10H,11H2,1-2H3,(H,21,23);
    GBCRFZDGOAATHA-UHFFFAOYSA-N    		 Cc1c(c(on1)C)COc2ccccc2C(=O)Nc3cccc(c3)C
    l; Cc1onc(C)c1COc2ccccc2C(=O)Nc3cccc(Cl)
    c3    		 ~{N}-(3-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
    5805
    4R7
    CHEMBL5202088    		 6 C29 H36 N10 O7 InChI=1S/C29H36N10O7/c1-4
    5-27(43)16-10-15-4-5-17(1
    2-18(15)19(40)11-16)38-29
    (44)34-8-3-2-7-32-28(31)3
    3-9-6-20-22(41)23(42)26(4
    6-20)39-14-37-21-24(30)35
    -13-36-25(21)39/h4-5,10-1
    4,20,22-23,26,40-42H,2-3,
    6-9H2,1H3,(H2,30,35,36)(H
    3,31,32,33)(H2,34,38,44)/
    t20-,22-,23-,26-/m1/s1;
    QVOKJKWHZRTVQQ-HUBRGWSESA-N    		 COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NCC[
    C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)n
    cnc45)ccc2c1; [H]/N=C(\NCCCCNC(=O)Nc1ccc
    2cc(cc(c2c1)O)C(=O)OC)/NCC[C@@H]3[C@H]([
    C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O; COC(=
    O)c1cc2ccc(cc2c(c1)O)NC(=O)NCCCCNC(=N)NC
    CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O; COC(=O)c
    1cc(O)c2cc(NC(=O)NCCCCNC(=N)NCC[CH]3O[CH
    ]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)ccc2c1    		 methyl 6-[4-[[N-[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate
    5806
    4R8
    ZINC000038994179    		 1 C22 H32 O3 InChI=1S/C22H32O3/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18-21(23)19-20
    -22(24)25/h3-4,6-7,9-10,1
    2-13,16-17H,2,5,8,11,14-1
    5,18-20H2,1H3,(H,24,25)/b
    4-3-,7-6-,10-9-,13-12-,17
    -16+;
    MTWLPOVQRMKOLI-IIFHDYRKSA-N    		 CCC=CCC=CCC=CCC=CCCC=CCC(=O)CCC(O)=O; CC
    \C=C/C/C=C\C\C=C/C/C=C\CC\C=C\CC(=O)CCC(
    O)=O; CCC=CCC=CCC=CCC=CCCC=CCC(=O)CCC(=O
    )O; CC\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\CC(=
    O)CCC(=O)O; O=C(C/C=C/CC\C=C/C\C=C/C\C=C
    /C\C=C/CC)CCC(=O)O    		 (6E,10Z,13Z,16Z,19Z)-4-oxodocosa-6,10,13,16,19-pentaenoic acid;
    4-OXODOCOSAHEXAENOIC ACID
    5807
    4R9
    CHEMBL55895
    ZINC000004962622    		 2 C10 H13 N O2 InChI=1S/C10H13NO2/c12-10
    (11-13)8-4-7-9-5-2-1-3-6-
    9/h1-3,5-6,13H,4,7-8H2,(H
    ,11,12);
    UPHXPXYRKPCXHK-UHFFFAOYSA-N    		 ONC(=O)CCCc1ccccc1; c1ccc(cc1)CCCC(=O)NO N-oxidanyl-4-phenyl-butanamide
    5808
    4RA
    ZINC000263620272    		 5 C25 H36 N5 O20 P3 InChI=1S/C25H36N5O20P3/c1
    -10-19(33)14(13(6-26-10)8
    -45-51(38,39)40)7-27-17-1
    1(2)47-24(18(21(17)35)28-
    12(3)31)49-53(43,44)50-52
    (41,42)46-9-15-20(34)22(3
    6)23(48-15)30-5-4-16(32)2
    9-25(30)37/h4-7,11,15,17-
    18,20-24,33-36H,8-9H2,1-3
    H3,(H,28,31)(H,41,42)(H,4
    3,44)(H,29,32,37)(H2,38,3
    9,40)/b27-7+/t11-,15-,17-
    ,18-,20-,21+,22-,23-,24-/
    m1/s1;
    BKHPSAUTHKIVAK-OTBUILFPSA-N    		 C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]
    2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH
    ](NC(C)=O)[CH](O)[CH]1N=Cc4c(O)c(C)ncc4C
    O[P](O)(O)=O; Cc1c(c(c(cn1)COP(=O)(O)O)C
    =NC2C(OC(C(C2O)NC(=O)C)OP(=O)(O)OP(=O)(O
    )OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)C)O; C
    [C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@
    H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3
    =O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1N=Cc4c(
    O)c(C)ncc4CO[P](O)(O)=O; Cc1c(c(c(cn1)CO
    P(=O)(O)O)/C=N/[C@@H]2[C@H](O[C@@H]([C@@
    H]([C@H]2O)NC(=O)C)OP(=O)(O)OP(=O)(O)OC[
    C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC
    4=O)O)O)C)O; O=C1N(C=CC(N1)=O)C2OC(C(C2O
    )O)COP(O)(=O)OP(O)(=O)OC3C(NC(C)=O)C(O)C
    (C(O3)C)\N=C\c4c(O)c(C)ncc4COP(O)(O)=O    		 [(2R,3R,4R,5S,6R)-3-acetamido-6-methyl-5-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-4-oxidanyl-oxan-2-yl] [[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
    5809
    4RB
    DB07125
    ZINC000033943568    		 1 C17 H18 N4 O3 InChI=1S/C17H18N4O3/c1-2-
    13(10-22)19-15-7-8-16-18-
    9-14(21(16)20-15)11-3-5-1
    2(6-4-11)17(23)24/h3-9,13
    ,22H,2,10H2,1H3,(H,19,20)
    (H,23,24)/t13-/m1/s1;
    KKZYGUVAFJCULH-CYBMUJFWSA-N    		 CC[C@H](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C(O
    )=O; CCC(CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C(
    =O)O; CC[CH](CO)Nc1ccc2ncc(n2n1)c3ccc(cc
    3)C(O)=O; O=C(O)c3ccc(c1cnc2ccc(nn12)NC(
    CC)CO)cc3; CC[C@H](CO)Nc1ccc2ncc(n2n1)c3
    ccc(cc3)C(=O)O    		 4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid
    5810
    4RC
    CHEMBL5288670
    ZINC000584904887    		 1 C18 H19 Cl2 F N6 InChI=1S/C18H19Cl2FN6/c19
    -10-8-11-13(4-7-23-16(11)
    12(20)9-10)22-5-1-6-24-18
    -25-14-2-3-15(21)26-17(14
    )27-18/h2-3,8-9,13,22-23H
    ,1,4-7H2,(H2,24,25,26,27)
    /t13-/m1/s1;
    FPNBGOOGFIKSDR-CYBMUJFWSA-N    		 Fc1ccc2nc(NCCCN[C@@H]3CCNc4c(Cl)cc(Cl)cc
    34)[nH]c2n1; c1cc(nc2c1nc([nH]2)NCCCN[C@
    @H]3CCNc4c3cc(cc4Cl)Cl)F; Fc1ccc2nc(NCCC
    N[CH]3CCNc4c(Cl)cc(Cl)cc34)[nH]c2n1; c1c
    (nc2c(c1)nc(n2)NCCCNC4CCNc3c(cc(Cl)cc34)
    Cl)F; c1cc(nc2c1nc([nH]2)NCCCNC3CCNc4c3c
    c(cc4Cl)Cl)F    		 N-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N'-(5-fluoro-3H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
    5811
    4RD
    ZINC000584905059    		 1 C18 H18 Cl2 F N5 O InChI=1S/C18H18Cl2FN5O/c1
    9-10-8-11-13(4-7-27-16(11
    )12(20)9-10)22-5-1-6-23-1
    8-24-14-2-3-15(21)25-17(1
    4)26-18/h2-3,8-9,13,22H,1
    ,4-7H2,(H2,23,24,25,26)/t
    13-/m1/s1;
    YWDBMYZFLWAEHC-CYBMUJFWSA-N    		 Fc1ccc2[nH]c(NCCCN[CH]3CCOc4c(Cl)cc(Cl)c
    c34)nc2n1; Fc1ccc2[nH]c(NCCCN[C@@H]3CCOc
    4c(Cl)cc(Cl)cc34)nc2n1; c1cc(nc2c1[nH]c(
    n2)NCCCNC3CCOc4c3cc(cc4Cl)Cl)F; c1cc(nc2
    c1[nH]c(n2)NCCCN[C@@H]3CCOc4c3cc(cc4Cl)C
    l)F; c2cc1nc(nc1nc2F)NCCCNC3CCOc4c3cc(Cl
    )cc4Cl    		 N-[(4R)-6,8-dichloro-3,4-dihydro-2H-chromen-4-yl]-N'-(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
    5812
    4RF
    CHEMBL2002154
    ZINC000008214701    		 36 C51 H98 O6 InChI=1S/C51H98O6/c1-4-7-
    10-13-16-19-22-25-28-31-3
    4-37-40-43-49(52)55-46-48
    (57-51(54)45-42-39-36-33-
    30-27-24-21-18-15-12-9-6-
    3)47-56-50(53)44-41-38-35
    -32-29-26-23-20-17-14-11-
    8-5-2/h48H,4-47H2,1-3H3;
    PVNIQBQSYATKKL-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC
    CCCCCC)OC(=O)CCCCCCCCCCCCCCC; C(CCCCCCCC
    C)CCCCCC(OCC(OC(CCCCCCCCCCCCCCC)=O)COC(=
    O)CCCCCCCCCCCCCCC)=O    		 Tripalmitoylglycerol;
    propane-1,2,3-triyl trihexadecanoate
    5813
    4RG
    CHEMBL4638554
    ZINC000003159089    		 2 C14 H12 O3 InChI=1S/C14H12O3/c15-14(
    16)12-6-4-5-11(9-12)10-17
    -13-7-2-1-3-8-13/h1-9H,10
    H2,(H,15,16);
    URLYREZIPSJJQU-UHFFFAOYSA-N    		 O=C(O)c1cccc(c1)COc2ccccc2; c1ccc(cc1)OC
    c2cccc(c2)C(=O)O; OC(=O)c1cccc(COc2ccccc
    2)c1    		 3-(phenoxymethyl)benzoic acid
    5814
    4RH
    ZINC000019395123    		 1 C6 H15 N O2 InChI=1S/C6H15NO2/c1-6(7)
    5-9-4-3-8-2/h6H,3-5,7H2,1
    -2H3/t6-/m1/s1;
    CMXIILNXYHCYPP-ZCFIWIBFSA-N    		 COCCOC[C@@H](C)N; C[C@H](COCCOC)N; CC(CO
    CCOC)N; COCCOC[CH](C)N    		 (2~{R})-1-(2-methoxyethoxy)propan-2-amine
    5815
    4RI
    CHEMBL416552
    ZINC000013472725    		 5 C16 H22 N4 InChI=1S/C16H22N4/c1-2-3-
    4-8-11-13-14(12-9-6-5-7-1
    0-12)15(17)20-16(18)19-13
    /h5-7,9-10H,2-4,8,11H2,1H
    3,(H4,17,18,19,20);
    DBCDYKFZHWOABJ-UHFFFAOYSA-N    		 CCCCCCc1c(c(nc(n1)N)N)c2ccccc2; CCCCCCc1
    nc(N)nc(N)c1c2ccccc2    		 6-hexyl-5-phenyl-pyrimidine-2,4-diamine
    5816
    4RJ
    CHEMBL3921246
    ZINC000584905069    		 1 C24 H21 N5 O3 S InChI=1S/C24H21N5O3S/c1-3
    -15-4-7-18(8-5-15)27-24-2
    9(2)22(30)19(33-24)12-16-
    10-11-25-21(13-16)28-20-9
    -6-17(14-26-20)23(31)32/h
    4-14H,3H2,1-2H3,(H,31,32)
    (H,25,26,28)/b19-12-,27-2
    4-;
    ZJQWORQRPDYKRS-KGQWDEOMSA-N    		 CCc1ccc(cc1)/N=C\2/N(C(=O)/C(=C/c3ccnc(c
    3)Nc4ccc(cn4)C(=O)O)/S2)C; CCc4ccc(\N=C1
    \N(C(C(S1)=[C@H]c3cc(Nc2ncc(cc2)C(=O)O)n
    cc3)=O)C)cc4; CCc1ccc(cc1)N=C2SC(=Cc3ccn
    c(Nc4ccc(cn4)C(O)=O)c3)C(=O)N2C; CCc1ccc
    (cc1)N=C2N(C(=O)C(=Cc3ccnc(c3)Nc4ccc(cn4
    )C(=O)O)S2)C; CCc1ccc(cc1)N=C2S\C(=C/c3c
    cnc(Nc4ccc(cn4)C(O)=O)c3)C(=O)N2C    		 6-({4-[(Z)-{(2Z)-2-[(4-ethylphenyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene}methyl]pyridin-2-yl}amino)pyridine-3-carboxylic acid
    5817
    4RK
    CHEMBL3903187
    ZINC000584905056    		 1 C25 H22 N8 O S InChI=1S/C25H22N8OS/c1-3-
    16-4-8-20(9-5-16)28-25-33
    (2)24(34)21(35-25)14-17-1
    2-13-26-22(15-17)27-19-10
    -6-18(7-11-19)23-29-31-32
    -30-23/h4-15H,3H2,1-2H3,(
    H,26,27)(H,29,30,31,32)/b
    21-14-,28-25-;
    WWPZBBQLQAEXGE-ZMSDRGEISA-N    		 CCc1ccc(cc1)N=C2S\C(=C/c3ccnc(Nc4ccc(cc4
    )c5[nH]nnn5)c3)C(=O)N2C; CCc1ccc(cc1)\N=
    C2\N(C(C(S2)=[C@H]c5cc(Nc3ccc(cc3)c4nnnn
    4)ncc5)=O)C; CCc1ccc(cc1)N=C2SC(=Cc3ccnc
    (Nc4ccc(cc4)c5[nH]nnn5)c3)C(=O)N2C; CCc1
    ccc(cc1)/N=C\2/N(C(=O)/C(=C/c3ccnc(c3)Nc
    4ccc(cc4)c5[nH]nnn5)/S2)C; CCc1ccc(cc1)N
    =C2N(C(=O)C(=Cc3ccnc(c3)Nc4ccc(cc4)c5[nH
    ]nnn5)S2)C    		 (2Z,5Z)-2-[(4-ethylphenyl)imino]-3-methyl-5-[(2-{[4-(1H-tetrazol-5-yl)phenyl]amino}pyridin-4-yl)methylidene]-1,3-thiazolidin-4-one
    5818
    4RL
    CHEMBL3819252
    ZINC000584905018    		 4 C28 H42 N6 O7 InChI=1S/C28H42N6O7/c1-6-
    16(2)23(26(40)33-28(3,4)5
    )32-21(35)13-19-27(41)34(
    15-17-10-8-7-9-11-17)20(2
    5(39)31-19)14-30-24(38)18
    (29)12-22(36)37/h7-11,16,
    18-20,23H,6,12-15,29H2,1-
    5H3,(H,30,38)(H,31,39)(H,
    32,35)(H,33,40)(H,36,37)/
    t16-,18-,19-,20-,23-/m0/s
    1;
    QOSIRQNYWJNZFB-WGLQCKHLSA-N    		 CC[C@H](C)[C@H](NC(=O)C[C@@H]1NC(=O)[C@H
    ](CNC(=O)[C@@H](N)CC(O)=O)N(Cc2ccccc2)C1
    =O)C(=O)NC(C)(C)C; C1(N(C(C(=O)NC1CC(NC(
    C(=O)NC(C)(C)C)C(C)CC)=O)CNC(C(N)CC(O)=O
    )=O)Cc2ccccc2)=O; CC[CH](C)[CH](NC(=O)C[
    CH]1NC(=O)[CH](CNC(=O)[CH](N)CC(O)=O)N(C
    c2ccccc2)C1=O)C(=O)NC(C)(C)C; CCC(C)C(C(
    =O)NC(C)(C)C)NC(=O)CC1C(=O)N(C(C(=O)N1)C
    NC(=O)C(CC(=O)O)N)Cc2ccccc2; CC[C@H](C)[
    C@@H](C(=O)NC(C)(C)C)NC(=O)C[C@H]1C(=O)N
    ([C@H](C(=O)N1)CNC(=O)[C@H](CC(=O)O)N)Cc
    2ccccc2    		 N-{[(2S,5S)-1-benzyl-5-(2-{[(2S,3S)-1-(tert-butylamino)-3-methyl-1-oxopentan-2-yl]amino}-2-oxoethyl)-3,6-dioxopiperazin-2-yl]methyl}-L-alpha-asparagine
    5819
    4RM
    CHEMBL3941909
    ZINC000584904986    		 1 C20 H21 N3 O2 S InChI=1S/C20H21N3O2S/c1-3
    -15-4-6-17(7-5-15)22-20-2
    3(12-13-25-2)19(24)18(26-
    20)14-16-8-10-21-11-9-16/
    h4-11,14H,3,12-13H2,1-2H3
    /b18-14-,22-20-;
    NNYRUSJDMFVRJF-JHRGVAJVSA-N    		 O=C1N(CCOC)/C(SC1=[C@H]c2ccncc2)=N/c3ccc
    (cc3)CC; CCc1ccc(cc1)/N=C\2/N(C(=O)/C(=C
    /c3ccncc3)/S2)CCOC; CCc1ccc(cc1)N=C2SC(=
    Cc3ccncc3)C(=O)N2CCOC; CCc1ccc(cc1)N=C2N
    (C(=O)C(=Cc3ccncc3)S2)CCOC; CCc1ccc(cc1)
    N=C2SC(=C\c3ccncc3)/C(=O)N2CCOC    		 (2Z,5Z)-2-[(4-ethylphenyl)imino]-3-(2-methoxyethyl)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
    5820
    4RN
    ZINC000584905045    		 1 C17 H19 Cl2 N5 InChI=1S/C17H19Cl2N5/c1-1
    1(8-20-10-12-5-13(18)7-14
    (19)6-12)9-22-17-23-15-3-
    2-4-21-16(15)24-17/h2-7,1
    1,20H,8-10H2,1H3,(H2,21,2
    2,23,24)/t11-/m0/s1;
    WHJDPLYTLYNDOF-NSHDSACASA-N    		 CC(CNCc1cc(cc(c1)Cl)Cl)CNc2[nH]c3cccnc3n
    2; C[CH](CNCc1cc(Cl)cc(Cl)c1)CNc2[nH]c3c
    ccnc3n2; C[C@@H](CNCc1cc(cc(c1)Cl)Cl)CNc
    2[nH]c3cccnc3n2; C(CNc2nc1c(nccc1)n2)(CN
    Cc3cc(cc(c3)Cl)Cl)C; C[C@@H](CNCc1cc(Cl)
    cc(Cl)c1)CNc2[nH]c3cccnc3n2    		 (2S)-N-(3,5-dichlorobenzyl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)-2-methylpropane-1,3-diamine
    5821
    4RO
    ZINC000584904959    		 1 C16 H15 Cl2 F2 N5 InChI=1S/C16H15Cl2F2N5/c1
    7-11-4-10(5-12(18)6-11)7-
    21-8-16(19,20)9-23-15-24-
    13-2-1-3-22-14(13)25-15/h
    1-6,21H,7-9H2,(H2,22,23,2
    4,25);
    MEIIHMGWEAIZIU-UHFFFAOYSA-N    		 c1cc2c(nc1)nc([nH]2)NCC(CNCc3cc(cc(c3)Cl
    )Cl)(F)F; c3c(CNCC(CNc2nc1c(nccc1)n2)(F)
    F)cc(Cl)cc3Cl; FC(F)(CNCc1cc(Cl)cc(Cl)c1
    )CNc2[nH]c3cccnc3n2    		 N-(3,5-dichlorobenzyl)-2,2-difluoro-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
    5822
    4RP
    CHEMBL5274009
    ZINC000584904923    		 1 C16 H17 Cl2 N5 InChI=1S/C16H17Cl2N5/c17-
    12-7-11(8-13(18)9-12)10-1
    9-4-2-6-21-16-22-14-3-1-5
    -20-15(14)23-16/h1,3,5,7-
    9,19H,2,4,6,10H2,(H2,20,2
    1,22,23);
    JOBYCWUVGFAKEK-UHFFFAOYSA-N    		 Clc1cc(Cl)cc(CNCCCNc2[nH]c3cccnc3n2)c1;
    c1cc2c(nc1)nc([nH]2)NCCCNCc3cc(cc(c3)Cl)
    Cl; c3c(Cl)cc(CNCCCNc1nc2c(n1)nccc2)cc3C
    l    		 N-(3,5-dichlorobenzyl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
    5823
    4RQ
    CHEMBL5287624
    ZINC000584905008    		 1 C16 H16 Cl2 F N5 InChI=1S/C16H16Cl2FN5/c17
    -11-6-10(7-12(18)8-11)9-2
    0-4-1-5-21-16-22-13-2-3-1
    4(19)23-15(13)24-16/h2-3,
    6-8,20H,1,4-5,9H2,(H2,21,
    22,23,24);
    PLEWLGWDDKXXIA-UHFFFAOYSA-N    		 c1cc(nc2c1[nH]c(n2)NCCCNCc3cc(cc(c3)Cl)C
    l)F; N(CCCNCc1cc(cc(Cl)c1)Cl)c2nc3c(n2)n
    c(F)cc3; Fc1ccc2[nH]c(NCCCNCc3cc(Cl)cc(C
    l)c3)nc2n1    		 N-(3,5-dichlorobenzyl)-N'-(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
    5824
    4RR    		 0 C16 H21 N O3 InChI=1/C16H21NO3/c1-19-1
    4-7-6-11(12-9-16(18)17-10
    -12)8-15(14)20-13-4-2-3-5
    -13/h6-8,12-13H,2-5,9-10H
    2,1H3,(H,17,18)/t12-/m0/s
    1/f/h17H;
    HJORMJIFDVBMOB-ZIMDTWQLDD    		 COc1ccc(cc1OC2CCCC2)[C@@H]3CNC(=O)C3; CO
    c1ccc(cc1OC2CCCC2)C3CC(=O)NC3; COc1ccc(c
    c1OC2CCCC2)[C@H]3CC(=O)NC3; COc1ccc(cc1O
    C2CCCC2)[CH]3CNC(=O)C3; O=C3NCC(c2cc(OC1
    CCCC1)c(OC)cc2)C3    		 (4R)-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]PYRROLIDIN-2-ONE;
    (R)-ROLIPRAM
    5825
    4RS    		 0 C16 H28 O12 InChI=1S/C16H28O12/c1-2-3
    -8(18)25-5-7-10(20)12(22)
    14(24)16(27-7)28-15-13(23
    )11(21)9(19)6(4-17)26-15/
    h6-7,9-17,19-24H,2-5H2,1H
    3/t6-,7-,9-,10-,11+,12+,1
    3-,14-,15-,16-/m1/s1;
    ABZAHDFZCAECDK-IIICIJGYSA-N    		 CCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H
    ](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O
    2)CO)O)O)O)O)O)O; CCCC(=O)OCC1C(C(C(C(O1
    )OC2C(C(C(C(O2)CO)O)O)O)O)O)O; CCCC(=O)O
    C[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)
    [C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1
    O; C2(OC1C(C(O)C(O)C(COC(=O)CCC)O1)O)C(O
    )C(C(C(O2)CO)O)O; CCCC(=O)OC[CH]1O[CH](O
    [CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](
    O)[CH](O)[CH]1O    		 trehalose mono-butyrate;
    6-O-butanoyl-alpha-D-glucopyranosyl alpha-D-glucopyranoside
    5826
    4RT
    CHEMBL3623815
    ZINC000222587097    		 1 C24 H23 Cl F N3 O5 InChI=1S/C24H23ClFN3O5/c1
    -27-21(33)18-14-5-7-28(10
    -12-2-3-16(26)15(25)8-12)
    20(32)17(14)19(31)22(34)2
    9(18)24(27)6-4-13-9-23(13
    ,24)11-30/h2-3,8,13,30-31
    H,4-7,9-11H2,1H3/t13-,23-
    ,24+/m1/s1;
    CMKPKOVJKYIZNW-DHTHFVMWSA-N    		 N13C5(N(C)C(C1=C4CCN(Cc2ccc(F)c(Cl)c2)C(
    =O)C4=C(C3=O)O)=O)C6(C(CC5)C6)CO; CN1C(=
    O)C2=C3CCN(C(=O)C3=C(C(=O)N2[C@]14CC[C@H
    ]5[C@@]4(C5)CO)O)Cc6ccc(c(c6)Cl)F; CN1C(
    =O)C2=C3CCN(Cc4ccc(F)c(Cl)c4)C(=O)C3=C(O
    )C(=O)N2[C]15CC[CH]6C[C]56CO; CN1C(=O)C2
    =C3CCN(Cc4ccc(F)c(Cl)c4)C(=O)C3=C(O)C(=O
    )N2[C@]15CC[C@@H]6C[C@]56CO; CN1C(=O)C2=
    C3CCN(C(=O)C3=C(C(=O)N2C14CCC5C4(C5)CO)O
    )Cc6ccc(c(c6)Cl)F    		 (1R,2S,5R)-8'-(3-chloro-4-fluorobenzyl)-6'-hydroxy-1-(hydroxymethyl)-2'-methyl-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione
    5827
    4RU
    CHEMBL449216
    ZINC000000156028    		 1 C9 H8 N4 O InChI=1S/C9H8N4O/c10-7-5-
    3-1-2-4-6(5)12-13-8(7)9(1
    1)14/h1-4H,(H2,10,12)(H2,
    11,14);
    FCYPWSQPDXUBPV-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c(nn2)C(=O)N)N; NC(=O)c1nnc
    2ccccc2c1N; NC(c2nnc1ccccc1c2N)=O    		 4-aminocinnoline-3-carboxamide
    5828
    4RV
    CHEMBL3586444
    ZINC000263621267    		 1 C15 H13 N5 O InChI=1S/C15H13N5O/c1-8-5
    -6-18-7-11(8)9-3-2-4-10-1
    2(16)14(15(17)21)20-19-13
    (9)10/h2-7H,1H3,(H2,16,19
    )(H2,17,21);
    YHEHDRMGAHEUOQ-UHFFFAOYSA-N    		 Cc1ccncc1c2cccc3c(N)c(nnc23)C(N)=O; c3nc
    c(c2c1c(c(N)c(C(=O)N)nn1)ccc2)c(C)c3; Cc
    1ccncc1c2cccc3c2nnc(c3N)C(=O)N    		 4-amino-8-(4-methylpyridin-3-yl)cinnoline-3-carboxamide
    5829
    4RW    		 2 C8 H14 N2 S InChI=1S/C8H14N2S/c9-8-10
    -7-4-2-1-3-6(7)5-11-8/h6-
    7H,1-5H2,(H2,9,10)/t6-,7-
    /m1/s1;
    SZAFVQHJBWFBIQ-RNFRBKRXSA-N    		 C12CSC(N)=NC1CCCC2; NC1=N[CH]2CCCC[CH]2C
    S1; C1CC[C@@H]2[C@H](C1)CSC(=N2)N; C1CCC
    2C(C1)CSC(=N2)N; NC1=N[C@@H]2CCCC[C@@H]2
    CS1    		 (4aS,8aR)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
    5830
    4RX
    CHEMBL3586136
    ZINC000205775427    		 2 C17 H20 Cl N3 O2 S InChI=1S/C17H20ClN3O2S/c1
    8-11-3-1-2-10(6-11)15(22)
    20-12-4-5-17-9-23-8-14(13
    (17)7-12)24-16(19)21-17/h
    1-3,6,12-14H,4-5,7-9H2,(H
    2,19,21)(H,20,22)/t12-,13
    +,14+,17-/m0/s1;
    SLYXQQNGVHPIRQ-CFAJVAMVSA-N    		 c1cc(cc(c1)Cl)C(=O)N[C@H]2CC[C@]34COC[C@
    H]([C@H]3C2)SC(=N4)N; NC1=N[C]23CC[CH](C
    [CH]2[CH](COC3)S1)NC(=O)c4cccc(Cl)c4; C4
    (NC(c1cccc(c1)Cl)=O)CC2C3COCC2(N=C(S3)N)
    CC4; c1cc(cc(c1)Cl)C(=O)NC2CCC34COCC(C3C
    2)SC(=N4)N; NC1=N[C@]23CC[C@@H](C[C@@H]2
    [C@@H](COC3)S1)NC(=O)c4cccc(Cl)c4    		 N-[(4S,4aS,6S,8aR)-10-aminohexahydro-3H-4,8a-(epithiomethenoazeno)isochromen-6(1H)-yl]-3-chlorobenzamide
    5831
    4RY
    ZINC000230533706    		 2 C17 H20 Cl N3 O2 S InChI=1S/C17H20ClN3O2S/c1
    8-12-3-1-2-11(6-12)14(22)
    20-13-4-5-17-9-23-8-16(17
    ,7-13)10-24-15(19)21-17/h
    1-3,6,13H,4-5,7-10H2,(H2,
    19,21)(H,20,22)/t13-,16-,
    17-/m0/s1;
    XDMHBNONUZHFDP-JQFCIGGWSA-N    		 NC1=N[C@]23CC[C@@H](C[C@]2(COC3)CS1)NC(=
    O)c4cccc(Cl)c4; C=4(SCC21COCC1(CCC(C2)NC
    (c3cccc(c3)Cl)=O)N=4)N; c1cc(cc(c1)Cl)C(
    =O)N[C@H]2CC[C@]34COC[C@@]3(C2)CSC(=N4)N
    ; NC1=N[C]23CC[CH](C[C]2(COC3)CS1)NC(=O)
    c4cccc(Cl)c4; c1cc(cc(c1)Cl)C(=O)NC2CCC3
    4COCC3(C2)CSC(=N4)N    		 N-[(4aS,6S,8aR)-2-amino-5,6,7,8-tetrahydro-4a,8a-(methanooxymethano)-3,1-benzothiazin-6(4H)-yl]-3-chlorobenzamide
    5832
    4RZ
    ZINC000230533658    		 2 C15 H18 Cl N3 O S InChI=1S/C15H18ClN3OS/c16
    -11-3-1-2-9(6-11)14(20)18
    -12-4-5-13-10(7-12)8-21-1
    5(17)19-13/h1-3,6,10,12-1
    3H,4-5,7-8H2,(H2,17,19)(H
    ,18,20)/t10-,12+,13-/m1/s
    1;
    TUSBLKXHGGIFCU-KGYLQXTDSA-N    		 O=C(NC2CC1C(N=C(SC1)N)CC2)c3cc(Cl)ccc3;
    c1cc(cc(c1)Cl)C(=O)NC2CCC3C(C2)CSC(=N3)N
    ; c1cc(cc(c1)Cl)C(=O)N[C@H]2CC[C@@H]3[C@
    H](C2)CSC(=N3)N; NC1=N[CH]2CC[CH](C[CH]2
    CS1)NC(=O)c3cccc(Cl)c3; NC1=N[C@@H]2CC[C
    @@H](C[C@@H]2CS1)NC(=O)c3cccc(Cl)c3    		 N-[(4aS,6S,8aR)-2-amino-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-6-yl]-3-chlorobenzamide
    5833
    4S0    		 4 C49 H80 N10 O33 InChI=1S/C49H80N10O33/c50
    -49(13-81-10-16-1-57(54-5
    1-16)43-34(75)31(72)40(22
    (7-63)84-43)90-46-37(78)2
    8(69)25(66)19(4-60)87-46,
    14-82-11-17-2-58(55-52-17
    )44-35(76)32(73)41(23(8-6
    4)85-44)91-47-38(79)29(70
    )26(67)20(5-61)88-47)15-8
    3-12-18-3-59(56-53-18)45-
    36(77)33(74)42(24(9-65)86
    -45)92-48-39(80)30(71)27(
    68)21(6-62)89-48/h1-3,19-
    48,60-80H,4-15,50H2/t19-,
    20-,21?,22-,23-,24?,25+,2
    6+,27?,28+,29+,30?,31-,32
    -,33?,34-,35+,36?,37+,38-
    ,39?,40-,41-,42?,43?,44-,
    45?,46+,47+,48?,49-/m1/s1;
    SJELSRWZDPHJDW-KWHDUCOQSA-N    		 N[C](COCc1cn(nn1)C2OC(CO)C(OC3OC(CO)C(O)
    C(O)C3O)C(O)C2O)(COCc4cn(nn4)[CH]5O[CH](
    CO)[CH](O[CH]6O[CH](CO)[CH](O)[CH](O)[CH
    ]6O)[CH](O)[CH]5O)COCc7cn(nn7)[CH]8O[CH]
    (CO)[CH](O[CH]9O[CH](CO)[CH](O)[CH](O)[C
    H]9O)[CH](O)[CH]8O; N[C@@](COCc1cn(nn1)C
    2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)(C
    OCc4cn(nn4)[C@@H]5O[C@H](CO)[C@@H](O[C@@
    H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@
    H](O)[C@@H]5O)COCc7cn(nn7)[C@H]8O[C@H](C
    O)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H]
    (O)[C@@H]9O)[C@H](O)[C@H]8O; c1c(nnn1C2C
    (C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)
    COCC(COCc4cn(nn4)C5C(C(C(C(O5)CO)OC6C(C(
    C(C(O6)CO)O)O)O)O)O)(COCc7cn(nn7)C8C(C(C
    (C(O8)CO)OC9C(C(C(C(O9)CO)O)O)O)O)O)N; c
    1c(nnn1[C@H]2[C@@H]([C@H]([C@@H]([C@H](O
    2)CO)O[C@H]3[C@H]([C@H]([C@H]([C@H](O3)C
    O)O)O)O)O)O)COCC(COCc4cn(nn4)[C@H]5[C@H]
    ([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H](
    [C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)(COCc7
    cn(nn7)[C@@H]8[C@@H]([C@@H]([C@H]([C@H](
    O8)CO)O[C@H]9[C@H]([C@H]([C@H]([C@H](O9)
    CO)O)O)O)O)O)N    		 DENDRON D2-1
    5834
    4S1
    CHEMBL3403447
    ZINC000263620513    		 4 C20 H25 N5 O3 S InChI=1S/C20H25N5O3S/c1-2
    -7-21-20-22-9-12(19-24-13
    -5-3-4-6-15(13)29-19)18(2
    5-20)23-14-8-11(10-26)16(
    27)17(14)28/h3-6,9,11,14,
    16-17,26-28H,2,7-8,10H2,1
    H3,(H2,21,22,23,25)/t11-,
    14-,16-,17+/m1/s1;
    HIFONLZQROGEJE-PREXVCJDSA-N    		 CCCNc1ncc(c(n1)N[C@@H]2C[C@@H]([C@H]([C@
    H]2O)O)CO)c3nc4ccccc4s3; CCCNc1ncc(c(n1)
    NC2CC(C(C2O)O)CO)c3nc4ccccc4s3; CCCNc1nc
    c(c(N[CH]2C[CH](CO)[CH](O)[CH]2O)n1)c3sc
    4ccccc4n3; CCCNc1ncc(c(N[C@@H]2C[C@H](CO
    )[C@@H](O)[C@H]2O)n1)c3sc4ccccc4n3; c1(n
    c(NCCC)ncc1c2sc3c(n2)cccc3)NC4C(O)C(O)C(
    C4)CO    		 (1R,2S,3R,5R)-3-{[5-(1,3-benzothiazol-2-yl)-2-(propylamino)pyrimidin-4-yl]amino}-5-(hydroxymethyl)cyclopentane-1,2-diol
    5835
    4S2
    CHEMBL3622183
    ZINC000263620447    		 4 C20 H23 N5 O4 S InChI=1S/C20H23N5O4S/c26-
    8-9-7-12(16(28)15(9)27)22
    -17-14(18(29)25-20(24-17)
    21-10-5-6-10)19-23-11-3-1
    -2-4-13(11)30-19/h1-4,9-1
    0,12,15-16,26-28H,5-8H2,(
    H3,21,22,24,25,29)/t9-,12
    -,15-,16+/m1/s1;
    FXWUDZUPMZEZQL-NRXFTUCASA-N    		 c1ccc2c(c1)nc(s2)C3=C(N=C(NC3=O)NC4CC4)N
    [C@@H]5C[C@@H]([C@H]([C@H]5O)O)CO; c1ccc
    2c(c1)nc(s2)C3=C(N=C(NC3=O)NC4CC4)NC5CC(
    C(C5O)O)CO; OC[CH]1C[CH](NC2=C(C(=O)NC(=
    N2)NC3CC3)c4sc5ccccc5n4)[CH](O)[CH]1O; O
    C[C@H]1C[C@@H](NC2=C(C(=O)NC(=N2)NC3CC3)
    c4sc5ccccc5n4)[C@H](O)[C@@H]1O; C=2(N=C(
    NC1CC1)NC(C=2c3sc4c(n3)cccc4)=O)NC5C(C(O
    )C(CO)C5)O    		 5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-6-{[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino}pyrimidin-4(3H)-one
    5836
    4S3
    CHEMBL3622518
    ZINC000263620445    		 4 C20 H24 N6 O2 S InChI=1S/C20H24N6O2S/c27-
    18-16(19-23-14-5-1-2-6-15
    (14)29-19)17(22-13-4-3-7-
    21-12-13)24-20(25-18)26-8
    -10-28-11-9-26/h1-2,5-6,1
    3,21H,3-4,7-12H2,(H2,22,2
    4,25,27)/t13-/m1/s1;
    FWVSQXVRLKRCRX-CYBMUJFWSA-N    		 O=C1NC(=NC(=C1c2sc3ccccc3n2)N[C@@H]4CCCN
    C4)N5CCOCC5; O=C1NC(=NC(=C1c2sc3ccccc3n2
    )N[CH]4CCCNC4)N5CCOCC5; c1ccc2c(c1)nc(s2
    )C3=C(N=C(NC3=O)N4CCOCC4)NC5CCCNC5; C=2(
    N=C(N1CCOCC1)NC(C=2c3sc4c(n3)cccc4)=O)NC
    5CNCCC5; c1ccc2c(c1)nc(s2)C3=C(N=C(NC3=O
    )N4CCOCC4)N[C@@H]5CCCNC5    		 5-(1,3-benzothiazol-2-yl)-2-(morpholin-4-yl)-6-[(3R)-piperidin-3-ylamino]pyrimidin-4(3H)-one
    5837
    4S4
    ZINC000263620482    		 1 C14 H11 Br2 N3 O4 InChI=1S/C14H11Br2N3O4/c1
    5-9-5-10(19-12(9)16)14(23
    )18-8-3-1-7(2-4-8)13(22)1
    7-6-11(20)21/h1-5,19H,6H2
    ,(H,17,22)(H,18,23)(H,20,
    21);
    GVWXWAOQVXYEQC-UHFFFAOYSA-N    		 C(=O)(c1nc(c(c1)Br)Br)Nc2ccc(C(=O)NCC(O)
    =O)cc2; c1cc(ccc1C(=O)NCC(=O)O)NC(=O)c2c
    c(c([nH]2)Br)Br; OC(=O)CNC(=O)c1ccc(NC(=
    O)c2[nH]c(Br)c(Br)c2)cc1    		 N-(4-{[(4,5-dibromo-1H-pyrrol-2-yl)carbonyl]amino}benzoyl)glycine
    5838
    4S7
    ZINC000584905060    		 1 C21 H45 N3 O3 P InChI=1S/C21H44N3O3P/c1-2
    -3-4-5-6-7-8-9-10-11-12-1
    3-14-15-16-17-20-27-28(25
    ,26)21-18-19-23-24-22/h22
    H,2-21H2,1H3/p+1;
    ZBOFNSYOCJATLZ-UHFFFAOYSA-O    		 CCCCCCCCCCCCCCCCCCOP(=O)(CCCN=[N+]=N)O;
    CCCCCCCCCCCCCCCCCCO[P](O)(=O)CCCN=[N+]=N
    ; C(CP(O)(=O)OCCCCCCCCCCCCCCCCCC)C\N=[N+
    ]=N    		 1-{3-[(R)-hydroxy(octadecyloxy)phosphoryl]propyl}triaza-1,2-dien-2-ium;
    octadecyl hydrogen (R)-(3-azidopropyl)phosphonate
    5839
    4S8    		 2 C11 H23 N2 O6 P S InChI=1S/C11H23N2O6PS/c1-
    11(2,7-19-20(17)18)9(15)1
    0(16)13-4-3-8(14)12-5-6-2
    1/h9,15,17-18,21H,3-7H2,1
    -2H3,(H,12,14)(H,13,16)/t
    9-/m0/s1;
    RNNGKQPQDOFMRA-VIFPVBQESA-N    		 CC(C)(COP(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
    ; CC(C)(COP(O)O)C(C(=O)NCCC(=O)NCCS)O; P
    (O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCS; CC
    (C)(COP(O)O)[CH](O)C(=O)NCCC(=O)NCCS; CC
    (C)(COP(O)O)[C@H](C(=O)NCCC(=O)NCCS)O    		 N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(2-sulfanylethyl)-beta-alaninamide
    5840
    4S9
    ZINC000213867744    		 1 C13 H17 Br N2 O4 InChI=1S/C13H17BrN2O4/c1-
    13(2,3)20-12(18)15-10(11(
    17)16-19)8-4-6-9(14)7-5-8
    /h4-7,10,19H,1-3H3,(H,15,
    18)(H,16,17)/t10-/m0/s1;
    PTGPKEUQHUZVQH-JTQLQIEISA-N    		 CC(C)(C)OC(=O)N[CH](C(=O)NO)c1ccc(Br)cc1
    ; CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)Br)C(=
    O)NO; CC(C)(C)OC(=O)NC(c1ccc(cc1)Br)C(=O
    )NO; c1(ccc(cc1)Br)C(C(NO)=O)NC(OC(C)(C)
    C)=O; CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc
    (Br)cc1    		 tert-butyl [(1S)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]carbamate
    5841
    4SA
    ZINC000584904859    		 1 C19 H22 N2 O4 InChI=1S/C19H22N2O4/c1-19
    (2,3)25-18(23)20-16(17(22
    )21-24)15-11-9-14(10-12-1
    5)13-7-5-4-6-8-13/h4-12,1
    6,24H,1-3H3,(H,20,23)(H,2
    1,22)/t16-/m0/s1;
    BENZKHKGKDQWFM-INIZCTEOSA-N    		 CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)c2ccccc2
    )C(=O)NO; CC(C)(C)OC(=O)N[C@H](C(=O)NO)c
    1ccc(cc1)c2ccccc2; c2ccc(c1ccc(C(NC(OC(C
    )(C)C)=O)C(NO)=O)cc1)cc2; CC(C)(C)OC(=O)
    NC(c1ccc(cc1)c2ccccc2)C(=O)NO; CC(C)(C)O
    C(=O)N[CH](C(=O)NO)c1ccc(cc1)c2ccccc2    		 tert-butyl [(1S)-1-(biphenyl-4-yl)-2-(hydroxyamino)-2-oxoethyl]carbamate
    5842
    4SB
    ZINC000095920824    		 1 C17 H18 Br N3 O2 InChI=1S/C17H18BrN3O2/c18
    -15-10-12(6-7-16(15)22)11
    -20-21-17(23)14(8-9-19)13
    -4-2-1-3-5-13/h1-7,10-11,
    14,22H,8-9,19H2,(H,21,23)
    /b20-11+/t14-/m1/s1;
    KNVUNNKRDYNEOP-XLTHYULKSA-N    		 NCC[CH](C(=O)NN=Cc1ccc(O)c(Br)c1)c2ccccc
    2; c1ccc(cc1)[C@@H](CCN)C(=O)N/N=C/c2ccc
    (c(c2)Br)O; c1ccc(cc1)C(CCN)C(=O)NN=Cc2c
    cc(c(c2)Br)O; NCC[C@@H](C(=O)N/N=C/c1ccc
    (O)c(Br)c1)c2ccccc2; Brc2cc(/C=N/NC(=O)C
    (c1ccccc1)CCN)ccc2O    		 (2R)-4-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylbutanehydrazide
    5843
    4SC    		 0 C10 H16 N3 O6 P S InChI=1S/C10H16N3O6PS/c1-
    5-3-13(10(15)12-9(5)11)8-
    2-6(14)7(21-8)4-19-20(16,
    17)18/h3,6-8,14H,2,4H2,1H
    3,(H2,11,12,15)(H2,16,17,
    18)/t6-,7+,8+/m0/s1;
    GBRJOHLRKRNNCY-XLPZGREQSA-N    		 CC1=CN(C(=O)N=C1N)C2CC(C(S2)COP(=O)(O)O)
    O; CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=
    O)S2)C(=O)N=C1N; O=P(O)(O)OCC1SC(CC1O)N1
    C=C(C)C(N)=NC1=O; CC1=CN(C(=O)N=C1N)[C@H
    ]2C[C@@H]([C@H](S2)COP(=O)(O)O)O; CC1=CN
    ([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)S2)
    C(=O)N=C1N    		 2'-deoxy-5-methyl-4'-thiocytidine 5'-(dihydrogen phosphate)
    5844
    4SD
    ZINC000001618010    		 8 C5 H6 N2 O InChI=1S/C5H6N2O/c6-3-1-5
    (8)2-4-7/h5,8H,1-2H2;
    NMFITULDMUZCQD-UHFFFAOYSA-N    		 C(C#N)C(CC#N)O; C(CC#N)(CC#N)O; OC(CC#N)
    CC#N    		 3-hydroxypentanedinitrile
    5845
    4SF
    ZINC000146405646    		 0 C9 H17 N O2 InChI=1S/C9H17NO2/c1-6(2)
    8(10-4)5-7(3)9(11)12/h5-6
    ,8,10H,1-4H3,(H,11,12)/b7
    -5-/t8-/m1/s1;
    BXJVQBBLPBXDAY-GRKOMRHMSA-N    		 CC(C)[C@@H](/C=C(/C)\C(=O)O)NC; CC(C)C(C
    =C(C)C(=O)O)NC; CN[CH](C=C(C)C(O)=O)C(C)
    C; CN[C@H](\C=C(C)/C(O)=O)C(C)C; C(C(C)C
    )(/C=C(\C(=O)O)C)NC    		 (2Z,4S)-2,5-dimethyl-4-(methylamino)hex-2-enoic acid
    5846
    4SG    		 4 C6 H12 O5 S InChI=1S/C6H12O5S/c7-1-2-
    5(12)3(8)4(9)6(10)11-2/h2
    -10,12H,1H2/t2-,3-,4-,5-,
    6+/m1/s1;
    KGSURTOFVLAWDC-UKFBFLRUSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O
    )O)S)O; OC1C(S)C(OC(O)C1O)CO; OC[C@H]1O[
    C@H](O)[C@H](O)[C@@H](O)[C@@H]1S; C(C1C(
    C(C(C(O1)O)O)O)S)O; OC[CH]1O[CH](O)[CH](
    O)[CH](O)[CH]1S    		 4-thio-alpha-D-glucopyranose
    5847
    4SH
    ZINC000020419017    		 1 C22 H27 N3 O3 S InChI=1S/C22H27N3O3S/c26-
    19(15-25-10-12-28-13-11-2
    5)24-22-20(17-8-4-5-9-18(
    17)29-22)21(27)23-14-16-6
    -2-1-3-7-16/h1-3,6-7H,4-5
    ,8-15H2,(H,23,27)(H,24,26
    );
    JZNVWORYNPPJSO-UHFFFAOYSA-N    		 c1ccc(cc1)CNC(=O)c2c3c(sc2NC(=O)CN4CCOCC
    4)CCCC3; O=C(CN1CCOCC1)Nc2sc3CCCCc3c2C(=
    O)NCc4ccccc4; O=C(c1c3c(sc1NC(=O)CN2CCOC
    C2)CCCC3)NCc4ccccc4    		 N-benzyl-2-[(morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
    5848
    4SI    		 4 C23 H22 Cl N5 O InChI=1S/C23H22ClN5O/c1-3
    -20-17(21(25)29-23(27)28-
    20)10-4-13(2)18-12-16(9-1
    1-19(18)24)14-5-7-15(8-6-
    14)22(26)30/h5-9,11-13H,3
    H2,1-2H3,(H2,26,30)(H4,25
    ,27,28,29)/t13-/m0/s1;
    LTCWEPCGQPOIRQ-ZDUSSCGKSA-N    		 CCc1nc(N)nc(N)c1C#CC(C)c1cc(ccc1Cl)c1ccc
    (cc1)C(N)=O; CCc1nc(N)nc(N)c1C#C[C@H](C)
    c2cc(ccc2Cl)c3ccc(cc3)C(N)=O; CCc1c(c(nc
    (n1)N)N)C#CC(C)c2cc(ccc2Cl)c3ccc(cc3)C(=
    O)N; CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(c
    cc2Cl)c3ccc(cc3)C(=O)N; CCc1nc(N)nc(N)c1
    C#C[CH](C)c2cc(ccc2Cl)c3ccc(cc3)C(N)=O    		 4'-chloro-3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl][1,1'-biphenyl]-4-carboxamide
    5849
    4SJ    		 0 C12 H17 N O2 InChI=1S/C12H17NO2/c1-12(
    2,10(13-3)11(14)15)9-7-5-
    4-6-8-9/h4-8,10,13H,1-3H3
    ,(H,14,15)/t10-/m1/s1;
    CKYHTFZEVIWYBR-SNVBAGLBSA-N    		 c1c(cccc1)C(C)(C)C(C(O)=O)NC; CC(C)(c1cc
    ccc1)[C@@H](C(=O)O)NC; CN[CH](C(O)=O)C(C
    )(C)c1ccccc1; CN[C@H](C(O)=O)C(C)(C)c1cc
    ccc1; CC(C)(c1ccccc1)C(C(=O)O)NC    		 N,beta,beta-trimethyl-L-phenylalanine
    5850
    4SL
    CHEMBL185116
    ZINC000028368647    		 2 C27 H43 N3 O4 InChI=1S/C27H43N3O4/c1-17
    (2)20(16-18(3)25(33)34)30
    (10)24(32)22(26(4,5)6)29-
    23(31)21(28-9)27(7,8)19-1
    4-12-11-13-15-19/h11-17,2
    0-22,28H,1-10H3,(H,29,31)
    (H,33,34)/b18-16-/t20-,21
    -,22-/m1/s1;
    CNTMOLDWXSVYKD-ZUOPOVGWSA-N    		 CC(C)[C@@H](/C=C(/C)\C(=O)O)N(C)C(=O)[C@
    H](C(C)(C)C)NC(=O)[C@H](C(C)(C)c1ccccc1)
    NC; c1c(cccc1)C(C)(C)C(C(=O)NC(C(N(C(C(C
    )C)/C=C(\C(=O)O)C)C)=O)C(C)(C)C)NC; CC(C
    )C(C=C(C)C(=O)O)N(C)C(=O)C(C(C)(C)C)NC(=
    O)C(C(C)(C)c1ccccc1)NC; CN[CH](C(=O)N[CH
    ](C(=O)N(C)[CH](C=C(C)C(O)=O)C(C)C)C(C)(
    C)C)C(C)(C)c1ccccc1; CN[C@H](C(=O)N[C@H]
    (C(=O)N(C)[C@H](\C=C(C)/C(O)=O)C(C)C)C(C
    )(C)C)C(C)(C)c1ccccc1    		 N,beta,beta-trimethyl-L-phenylalanyl-N-[(3S,4Z)-5-carboxy-2-methylhex-4-en-3-yl]-N,3-dimethyl-L-valinamide
    5851
    4SM
    DB05088    		 12 Mo S4 InChI=1S/Mo.4S/q;;;2*-1;
    CXVCSRUYMINUSF-UHFFFAOYSA-N    		 [S-][Mo](=S)(=S)[S-]; [S-][Mo]([S-])(=S)
    =S    		 TETRATHIOMOLYBDATE
    5852
    4SN
    ZINC000263620336    		 1 C19 H32 N2 O14 S2 InChI=1S/C19H32N2O14S2/c1
    -11(22)30-10-15-16(32-12(
    2)23)17(33-13(3)24)18(34-
    14(4)25)19(35-15)36(26,27
    )21-8-6-5-7-9-31-37(20,28
    )29/h15-19,21H,5-10H2,1-4
    H3,(H2,20,28,29)/t15-,16+
    ,17+,18+,19-/m0/s1;
    CXIJBWKOZIQDPV-VHPHOLNESA-N    		 CC(=O)OCC1C(C(C(C(O1)S(=O)(=O)NCCCCCOS(=
    O)(=O)N)OC(=O)C)OC(=O)C)OC(=O)C; CC(=O)O
    C[CH]1O[CH]([CH](OC(C)=O)[CH](OC(C)=O)[C
    H]1OC(C)=O)[S](=O)(=O)NCCCCCO[S](N)(=O)=
    O; CC(=O)OC[C@H]1[C@H](C([C@H]([C@@H](O1
    )S(=O)(=O)NCCCCCOS(=O)(=O)N)OC(=O)C)OC(=
    O)C)OC(=O)C; C1(OC(C(C(C1OC(C)=O)OC(=O)C
    )OC(C)=O)COC(C)=O)S(=O)(=O)NCCCCCOS(=O)(
    =O)N; CC(=O)OC[C@@H]1O[C@H]([C@H](OC(C)=
    O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)[S](=O)(=
    O)NCCCCCO[S](N)(=O)=O    		 (6S)-1,3,4,5-tetra-O-acetyl-2,6-anhydro-6-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-L-altritol
    5853
    4SO
    CHEMBL414
    ZINC000000001099    		 6 C7 H7 N O4 S InChI=1S/C7H7NO4S/c8-13(1
    1,12)6-3-1-5(2-4-6)7(9)10
    /h1-4H,(H,9,10)(H2,8,11,1
    2);
    UCAGLBKTLXCODC-UHFFFAOYSA-N    		 O=S(=O)(N)c1ccc(C(=O)O)cc1; N[S](=O)(=O)
    c1ccc(cc1)C(O)=O; c1cc(ccc1C(=O)O)S(=O)(
    =O)N    		 4-sulfamoylbenzoic acid
    5854
    4SP
    CHEMBL319467
    DB07126
    ZINC000003873287    		 15 C18 H22 N6 O3 S InChI=1S/C18H22N6O3S/c19-
    28(25,26)14-8-6-13(7-9-14
    )22-18-23-16-15(20-11-21-
    16)17(24-18)27-10-12-4-2-
    1-3-5-12/h6-9,11-12H,1-5,
    10H2,(H2,19,25,26)(H2,20,
    21,22,23,24);
    OWXORKPNCHJYOF-UHFFFAOYSA-N    		 O=S(=O)(N)c1ccc(cc1)Nc3nc2c(ncn2)c(n3)OC
    C4CCCCC4; c1cc(ccc1Nc2nc3c(c(n2)OCC4CCCC
    C4)nc[nH]3)S(=O)(=O)N; N[S](=O)(=O)c1ccc
    (Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)cc1    		 O6-CYCLOHEXYLMETHOXY-2-(4'-SULPHAMOYLANILINO) PURINE
    5855
    4SQ
    ZINC000263621084    		 4 C8 H16 N3 O6 P InChI=1S/C8H16N3O6P/c9-3-
    7(13)11-5-18(16,17)2-1-6(
    12)10-4-8(14)15/h1-5,9H2,
    (H,10,12)(H,11,13)(H,14,1
    5)(H,16,17);
    UENGEQFXYOYUEI-UHFFFAOYSA-N    		 C(O)(CNC(CCP(CNC(CN)=O)(O)=O)=O)=O; C(CP
    (=O)(CNC(=O)CN)O)C(=O)NCC(=O)O; NCC(=O)N
    C[P](O)(=O)CCC(=O)NCC(O)=O    		 tetraglycine phosphinate
    5856
    4SR    		 0 C16 H21 N O3 InChI=1/C16H21NO3/c1-19-1
    4-7-6-11(12-9-16(18)17-10
    -12)8-15(14)20-13-4-2-3-5
    -13/h6-8,12-13H,2-5,9-10H
    2,1H3,(H,17,18)/t12-/m0/s
    1/f/h17H;
    HJORMJIFDVBMOB-ZIMDTWQLDD    		 COc1ccc(cc1OC2CCCC2)[C@@H]3CNC(=O)C3; CO
    c1ccc(cc1OC2CCCC2)C3CC(=O)NC3; COc1ccc(c
    c1OC2CCCC2)[C@H]3CC(=O)NC3; COc1ccc(cc1O
    C2CCCC2)[CH]3CNC(=O)C3; O=C3NCC(c2cc(OC1
    CCCC1)c(OC)cc2)C3    		 (4S)-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]PYRROLIDIN-2-ONE;
    (S)-ROLIPRAM
    5857
    4SS
    ZINC000118790536    		 4 C28 H28 Cl N5 O4 InChI=1S/C28H28ClN5O4/c1-
    4-36-24-13-19-14-27(35)34
    (22-11-6-17(3)12-23(22)38
    -16-26-30-32-33-31-26)28(
    18-7-9-20(29)10-8-18)21(1
    9)15-25(24)37-5-2/h6-13,1
    5,28H,4-5,14,16H2,1-3H3,(
    H,30,31,32,33)/t28-/m0/s1;
    FOCZOWVAISYOAB-NDEPHWFRSA-N    		 CCOc1cc2c(cc1OCC)C(N(C(=O)C2)c3ccc(cc3OC
    c4[nH]nnn4)C)c5ccc(cc5)Cl; CCOc1cc2c(cc1
    OCC)[C@@H](N(C(=O)C2)c3ccc(cc3OCc4[nH]nn
    n4)C)c5ccc(cc5)Cl; c5(ccc(C3N(c1c(cc(C)c
    c1)OCc2nnnn2)C(=O)Cc4c3cc(c(c4)OCC)OCC)c
    c5)Cl; CCOc1cc2CC(=O)N([C@@H](c3ccc(Cl)c
    c3)c2cc1OCC)c4ccc(C)cc4OCc5[nH]nnn5; CCO
    c1cc2CC(=O)N([CH](c3ccc(Cl)cc3)c2cc1OCC)
    c4ccc(C)cc4OCc5[nH]nnn5    		 (S)-2-(2-((2H-tetrazol-5-yl)methoxy)-4-methylphenyl)-1-(4-chlorophenyl)-6,7-diethoxy-1,2-dihydroisoquinolin-3(4H)-one
    5858
    4ST
    ZINC000022066862    		 10 C28 H30 N4 O3 InChI=1S/C28H30N4O3/c1-28
    -26(34-3)17(29-2)12-20(35
    -28)31-18-10-6-4-8-14(18)
    22-23-16(13-30-27(23)33)2
    1-15-9-5-7-11-19(15)32(28
    )25(21)24(22)31/h5,7,9,11
    ,17,20,26,29H,4,6,8,10,12
    -13H2,1-3H3,(H,30,33)/t17
    -,20-,26-,28+/m1/s1;
    KIZWKTROWIIMNN-FYTWVXJKSA-N    		 CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4
    ccccc4c5c6CNC(=O)c6c7c8CCCCc8n2c7c35; C[
    C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4c(c5c
    3c6n2c7ccccc7c6c8c5C(=O)NC8)CCCC4)NC)OC;
    CC12C(C(CC(O1)n3c4c(c5c3c6n2c7ccccc7c6c
    8c5C(=O)NC8)CCCC4)NC)OC; O=C4NCc3c2c1ccc
    cc1n7c2c5n(c6c(c5c34)CCCC6)C8OC7(C)C(OC)
    C(NC)C8; CN[CH]1C[CH]2O[C](C)([CH]1OC)n3
    c4ccccc4c5c6CNC(=O)c6c7c8CCCCc8n2c7c35    		 1,2,3,4-TETRAHYDROGEN-STAUROSPORINE;
    AFN941
    5859
    4SU
    CHEMBL1230331
    ZINC000013518042    		 0 C9 H13 N2 O8 P S InChI=1S/C9H13N2O8PS/c12-
    6-4(3-18-20(15,16)17)19-8
    (7(6)13)11-2-1-5(21)10-9(
    11)14/h1-2,4,6-8,12-13H,3
    H2,(H,10,14,21)(H2,15,16,
    17)/t4-,6-,7-,8-/m1/s1;
    CKTAUHRBDDXUDJ-XVFCMESISA-N    		 C1=CN(C(=O)NC1=S)C2C(C(C(O2)COP(=O)(O)O)
    O)O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)
    =O)N2C=CC(=S)NC2=O; C1=CN(C(=O)NC1=S)[C@
    H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)
    O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](
    O)(O)=O)N2C=CC(=S)NC2=O; S=C1NC(=O)N(C=C
    1)C2OC(C(O)C2O)COP(=O)(O)O    		 4-THIOURIDINE-5'-MONOPHOSPHATE
    5860
    4SV
    CHEMBL1383671
    ZINC000000165882    		 2 C6 H6 N2 O2 InChI=1S/C6H6N2O2/c7-5-3-
    8-2-1-4(5)6(9)10/h1-3H,7H
    2,(H,9,10);
    FYEQKMAVRYRMBL-UHFFFAOYSA-N    		 Nc1cnccc1C(O)=O; c1cncc(c1C(=O)O)N 3-AMINOPYRIDINE-4-CARBOXYLIC ACID
    5861
    4SW    		 0 C9 H21 N O3 InChI=1S/C9H21NO3/c1-8(10
    )6-13-9(2)7-12-5-4-11-3/h
    8-9H,4-7,10H2,1-3H3/t8-,9
    +/m0/s1;
    JKCPHDAMWZLSSR-DTWKUNHWSA-N    		 C[C@@H](CO[C@H](C)COCCOC)N; COCCOC[CH](C
    )OC[CH](C)N; COCCOC[C@@H](C)OC[C@H](C)N;
    CC(COC(C)COCCOC)N    		 (2~{S})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-amine
    5862
    4SX
    ZINC000001530527    		 6 C6 H6 O5 S InChI=1S/C6H6O5S/c7-5-2-1
    -4(3-6(5)8)12(9,10)11/h1-
    3,7-8H,(H,9,10,11);
    LTPDITOEDOAWRU-UHFFFAOYSA-N    		 Oc1ccc(cc1O)[S](O)(=O)=O; O=S(c1cc(c(cc1
    )O)O)(O)=O; c1cc(c(cc1S(=O)(=O)O)O)O    		 3,4-dihydroxybenzenesulfonic acid
    5863
    4SY
    ZINC000584905026    		 1 C17 H22 N4 O4 InChI=1S/C17H22N4O4/c1-17
    (2,3)25-16(23)19-14(15(22
    )20-24)12-7-5-11(6-8-12)1
    3-9-18-21(4)10-13/h5-10,1
    4,24H,1-4H3,(H,19,23)(H,2
    0,22)/t14-/m0/s1;
    SASAIIBKYJIJKV-AWEZNQCLSA-N    		 CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)c2cnn(c2
    )C)C(=O)NO; c1(ccc(cc1)c2cnn(c2)C)C(NC(O
    C(C)(C)C)=O)C(=O)NO; Cn1cc(cn1)c2ccc(cc2
    )[CH](NC(=O)OC(C)(C)C)C(=O)NO; Cn1cc(cn1
    )c2ccc(cc2)[C@H](NC(=O)OC(C)(C)C)C(=O)NO
    ; CC(C)(C)OC(=O)NC(c1ccc(cc1)c2cnn(c2)C)
    C(=O)NO    		 tert-butyl {(1S)-2-(hydroxyamino)-1-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-2-oxoethyl}carbamate
    5864
    4SZ
    ZINC000584905040    		 1 C19 H19 F3 N2 O4 InChI=1S/C19H19F3N2O4/c1-
    19(2,3)28-18(26)23-16(17(
    25)24-27)11-6-4-10(5-7-11
    )12-8-13(20)15(22)14(21)9
    -12/h4-9,16,27H,1-3H3,(H,
    23,26)(H,24,25)/t16-/m0/s
    1;
    UMEUTLPAUYVXPR-INIZCTEOSA-N    		 CC(C)(C)OC(=O)NC(c1ccc(cc1)c2cc(c(c(c2)F
    )F)F)C(=O)NO; CC(C)(C)OC(=O)N[C@@H](c1cc
    c(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO; CC(C)(C
    )OC(=O)N[CH](C(=O)NO)c1ccc(cc1)c2cc(F)c(
    F)c(F)c2; CC(C)(C)OC(=O)N[C@H](C(=O)NO)c
    1ccc(cc1)c2cc(F)c(F)c(F)c2; CC(OC(NC(c1c
    cc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO)=O)(C)C    		 tert-butyl [(1S)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluorobiphenyl-4-yl)ethyl]carbamate
    5865
    4T0
    CHEMBL3594315
    ZINC000140186022    		 1 C32 H35 N5 O4 S InChI=1S/C32H35N5O4S/c1-2
    0(2)42(40,41)29-14-12-25(
    35-21(3)38)19-27(29)28-10
    -7-17-37(28)32(39)30(22-8
    -5-4-6-9-22)36-24-11-13-2
    6-23(18-24)15-16-34-31(26
    )33/h4-6,8-9,11-16,18-20,
    28,30,36H,7,10,17H2,1-3H3
    ,(H2,33,34)(H,35,38)/t28-
    ,30-/m1/s1;
    KDJVHAKXSVDSAV-PQHLKRTFSA-N    		 CC(C)S(=O)(=O)c1ccc(cc1C2CCCN2C(=O)C(c3c
    cccc3)Nc4ccc5c(c4)ccnc5N)NC(=O)C; CC(C)[
    S](=O)(=O)c1ccc(NC(C)=O)cc1[C@H]2CCCN2C(
    =O)[C@H](Nc3ccc4c(N)nccc4c3)c5ccccc5; c1
    (cc2ccnc(c2cc1)N)NC(C(N4CCCC4c3cc(NC(C)=
    O)ccc3S(=O)(=O)C(C)C)=O)c5ccccc5; CC(C)[
    S](=O)(=O)c1ccc(NC(C)=O)cc1[CH]2CCCN2C(=
    O)[CH](Nc3ccc4c(N)nccc4c3)c5ccccc5; CC(C
    )S(=O)(=O)c1ccc(cc1[C@H]2CCCN2C(=O)[C@@H
    ](c3ccccc3)Nc4ccc5c(c4)ccnc5N)NC(=O)C    		 N-{3-[(2R)-1-{(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-phenylacetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}acetamide
    5866
    4T1
    CHEMBL3594305
    ZINC000143629333    		 1 C28 H27 N5 O2 InChI=1S/C28H27N5O2/c29-2
    7-24-12-11-23(16-21(24)13
    -14-30-27)33-26-20-9-7-18
    (8-10-20)3-2-6-25(34)32-2
    2-5-1-4-19(15-22)17-31-28
    (26)35/h1,4-5,7-16,26,33H
    ,2-3,6,17H2,(H2,29,30)(H,
    31,35)(H,32,34)/t26-/m1/s
    1;
    LXFPTSIBSQOGTO-AREMUKBSSA-N    		 Nc1nccc2cc(N[CH]3C(=O)NCc4cccc(NC(=O)CCC
    c5ccc3cc5)c4)ccc12; Nc1nccc2cc(N[C@H]3C(
    =O)NCc4cccc(NC(=O)CCCc5ccc3cc5)c4)ccc12;
    c1cc2cc(c1)NC(=O)CCCc3ccc(cc3)C(C(=O)NC
    2)Nc4ccc5c(c4)ccnc5N; c1cc2cc(c1)NC(=O)C
    CCc3ccc(cc3)[C@H](C(=O)NC2)Nc4ccc5c(c4)c
    cnc5N; C1(c3ccc(CCCC(Nc2cccc(CNC1=O)c2)=
    O)cc3)Nc5ccc4c(nccc4c5)N    		 (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione
    5867
    4T2
    ZINC000584904866    		 1 C20 H24 N4 O5 InChI=1S/C20H24N4O5/c1-20
    (2,3)29-19(26)22-16(18(25
    )24-28)13-9-7-12(8-10-13)
    14-5-4-6-15(11-14)17(21)2
    3-27/h4-11,16,27-28H,1-3H
    3,(H2,21,23)(H,22,26)(H,2
    4,25)/t16-/m0/s1;
    CCCMQBNSUBVSAB-INIZCTEOSA-N    		 CC(C)(C)OC(=O)N[CH](C(=O)NO)c1ccc(cc1)c2
    cccc(c2)C(N)=NO; CC(C)(C)OC(=O)NC(c1ccc(
    cc1)c2cccc(c2)C(=NO)N)C(=O)NO; CC(C)(C)O
    C(=O)N[C@@H](c1ccc(cc1)c2cccc(c2)/C(=N/O
    )/N)C(=O)NO; CC(C)(C)OC(=O)N[C@H](C(=O)N
    O)c1ccc(cc1)c2cccc(c2)\C(N)=N\O; CC(OC(N
    C(c1ccc(cc1)c2cccc(c2)\C(=N\O)N)C(=O)NO)
    =O)(C)C    		 tert-butyl {(1S)-2-(hydroxyamino)-1-[3'-(N'-hydroxycarbamimidoyl)biphenyl-4-yl]-2-oxoethyl}carbamate
    5868
    4T3
    CHEMBL3580949
    ZINC000263620369    		 2 C17 H21 N7 S InChI=1S/C17H21N7S/c18-11
    -3-6-24(7-4-11)17-19-12-5
    -8-25-15(12)16(21-17)20-1
    4-9-13(22-23-14)10-1-2-10
    /h5,8-11H,1-4,6-7,18H2,(H
    2,19,20,21,22,23);
    DNTNKJATBLJMII-UHFFFAOYSA-N    		 c1csc2c1nc(nc2Nc3cc([nH]n3)C4CC4)N5CCC(C
    C5)N; NC1CCN(CC1)c2nc(Nc3cc([nH]n3)C4CC4
    )c5sccc5n2; c23c(nc(N1CCC(CC1)N)nc2ccs3)
    Nc5cc(C4CC4)nn5    		 2-(4-aminopiperidin-1-yl)-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine
    5869
    4T4
    CHEMBL3601398    		 1 C38 H47 Cl N4 O4 InChI=1S/C38H47ClN4O4/c1-
    25(2)47-35-22-33-28(20-34
    (35)46-5)21-36(44)43(38(3
    3)27-8-10-29(39)11-9-27)3
    2-16-14-30(15-17-32)41(4)
    23-26-6-12-31(13-7-26)42-
    19-18-40(3)37(45)24-42/h8
    -11,14-17,20,22,25-26,31,
    38H,6-7,12-13,18-19,21,23
    -24H2,1-5H3/t26-,31-,38-/
    m0/s1;
    CLRSLRWKONPSRQ-IIPSPAQQSA-N    		 CN6CCN(C5CCC(CN(c1ccc(cc1)N3C(c2ccc(Cl)c
    c2)c4c(CC3=O)cc(c(c4)OC(C)C)OC)C)CC5)CC6
    =O; CC(C)Oc1cc2c(cc1OC)CC(=O)N(C2c3ccc(c
    c3)Cl)c4ccc(cc4)N(C)CC5CCC(CC5)N6CCN(C(=
    O)C6)C; COc1cc2CC(=O)N([C@@H](c3ccc(Cl)c
    c3)c2cc1OC(C)C)c4ccc(cc4)N(C)C[C@@H]5CC[
    C@H](CC5)N6CCN(C)C(=O)C6; CC(C)Oc1cc2c(c
    c1OC)CC(=O)N([C@H]2c3ccc(cc3)Cl)c4ccc(cc
    4)N(C)CC5CCC(CC5)N6CCN(C(=O)C6)C; COc1cc
    2CC(=O)N([CH](c3ccc(Cl)cc3)c2cc1OC(C)C)c
    4ccc(cc4)N(C)C[CH]5CC[CH](CC5)N6CCN(C)C(
    =O)C6    		 (S)-1-(4-chlorophenyl)-7-isopropoxy-6-methoxy-2-(4-(methyl(((1r,4S)-4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl)methyl)amino)phenyl)-1,2-dihydroisoquinolin-3(4H)-one;
    NVP-CGM097
    5870
    4T5
    CHEMBL3580962    		 2 C17 H25 N7 InChI=1S/C17H25N7/c18-13-
    5-1-11(2-6-13)10-20-17-19
    -8-7-15(22-17)21-16-9-14(
    23-24-16)12-3-4-12/h7-9,1
    1-13H,1-6,10,18H2,(H3,19,
    20,21,22,23,24)/t11-,13-;
    TUBDCTXNBUJRCI-AULYBMBSSA-N    		 N[C@H]1CC[C@@H](CC1)CNc2nccc(Nc3[nH]nc(c
    3)C4CC4)n2; c1cnc(nc1Nc2cc(n[nH]2)C3CC3)
    NCC4CCC(CC4)N; N[CH]1CC[CH](CC1)CNc2nccc
    (Nc3[nH]nc(c3)C4CC4)n2; n2c(NCC1CCC(N)CC
    1)nccc2Nc3cc(nn3)C4CC4    		 N~2~-[(trans-4-aminocyclohexyl)methyl]-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
    5871
    4T6
    CHEMBL3580974
    ZINC000220661327    		 3 C18 H17 Cl N8 InChI=1S/C18H17ClN8/c19-1
    6-11(3-4-12-17(16)23-9-22
    -12)8-21-18-20-6-5-14(25-
    18)24-15-7-13(26-27-15)10
    -1-2-10/h3-7,9-10H,1-2,8H
    2,(H,22,23)(H3,20,21,24,2
    5,26,27);
    DYLHVDVCWIEYSA-UHFFFAOYSA-N    		 Clc1c(CNc2nccc(Nc3cc([nH]n3)C4CC4)n2)ccc
    5nc[nH]c15; c1cc2c(c(c1CNc3nccc(n3)Nc4cc
    ([nH]n4)C5CC5)Cl)[nH]cn2; c21ncnc1ccc(c2
    Cl)CNc3nccc(n3)Nc5cc(C4CC4)nn5    		 N~2~-[(7-chloro-1H-benzimidazol-6-yl)methyl]-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
    5872
    4T7
    ZINC000000403247    		 2 C12 H12 O2 InChI=1S/C12H12O2/c13-8-1
    2(14)11-6-5-9-3-1-2-4-10(
    9)7-11/h1-7,12-14H,8H2/t1
    2-/m0/s1;
    QFNOPZNUHSDHKZ-LBPRGKRZSA-N    		 c1ccc2cc(ccc2c1)[C@H](CO)O; OC[C@H](O)c1
    ccc2ccccc2c1; c1ccc2cc(ccc2c1)C(CO)O; c1
    c(ccc2c1cccc2)C(CO)O; OC[CH](O)c1ccc2ccc
    cc2c1    		 (1R)-1-(naphthalen-2-yl)ethane-1,2-diol
    5873
    4T8
    ZINC000263621228    		 0 C25 H44 N9 O12 P S2 InChI=1S/C25H44N9O12PS2/c
    1-25(2,10-45-47(41)42)20(
    39)23(40)29-4-3-16(36)28-
    5-6-48-15(13(26)8-35)9-49
    (43,44)33-7-14-18(37)19(3
    8)24(46-14)34-12-32-17-21
    (27)30-11-31-22(17)34/h11
    -15,18-20,24,33,35,37-39,
    41-42H,3-10,26H2,1-2H3,(H
    ,28,36)(H,29,40)(H2,27,30
    ,31)/t13-,14-,15+,18-,19-
    ,20+,24-/m1/s1;
    XODIDRLLFHEJAC-ARLJHQDSSA-N    		 CC(C)(COP(O)O)[C@H](C(=O)NCCC(=O)NCCS[C@
    @H](CS(=O)(=O)NC[C@@H]1[C@H]([C@H]([C@@H
    ](O1)n2cnc3c2ncnc3N)O)O)[C@@H](CO)N)O; C
    C(C)(COP(O)O)[CH](O)C(=O)NCCC(=O)NCCS[CH
    ](C[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O
    )n2cnc3c(N)ncnc23)[CH](N)CO; OP(OCC(C(C(
    NCCC(NCCSC(CS(NCC3C(O)C(O)C(n2c1ncnc(c1n
    c2)N)O3)(=O)=O)C(N)CO)=O)=O)O)(C)C)O; CC
    (C)(COP(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS[C
    @@H](C[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)
    [C@@H]1O)n2cnc3c(N)ncnc23)[C@H](N)CO; CC
    (C)(COP(O)O)C(C(=O)NCCC(=O)NCCSC(CS(=O)(
    =O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)C(CO)
    N)O    		 5'-({[(2R,3R)-3-amino-2-({2-[(N-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-4-hydroxybutyl]sulfonyl}amino)-5'-deoxyadenosine
    5874
    4T9
    CHEMBL3109932
    ZINC000095921332    		 1 C18 H17 N5 O2 InChI=1S/C18H17N5O2/c1-24
    -16-4-3-13(6-17(16)25-2)2
    2-18-7-15-11(8-19-18)5-14
    (23-15)12-9-20-21-10-12/h
    3-10,23H,1-2H3,(H,19,22)(
    H,20,21);
    UIEXDKQSWATHMD-UHFFFAOYSA-N    		 O(c1ccc(cc1OC)Nc4ncc3c(nc(c2cnnc2)c3)c4)
    C; COc1ccc(cc1OC)Nc2cc3c(cc([nH]3)c4c[nH
    ]nc4)cn2; COc1ccc(Nc2cc3[nH]c(cc3cn2)c4c
    [nH]nc4)cc1OC    		 N-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
    5875
    4TA    		 8 C20 H25 N7 O20 P4 InChI=1S/C20H29N7O20P4/c1
    -8-3-26(20(32)25-18(8)31)
    12-2-9(28)10(43-12)4-41-4
    8(33,34)45-50(37,38)47-51
    (39,40)46-49(35,36)42-5-1
    1-14(29)15(30)19(44-11)27
    -7-24-13-16(21)22-6-23-17
    (13)27/h3,6-7,9-12,14-15,
    19,28-30H,2,4-5H2,1H3,(H,
    33,34)(H,35,36)(H,37,38)(
    H,39,40)(H2,21,22,23)(H,2
    5,31,32)/p-4/t9-,10+,11+,
    12+,14+,15+,19+/m0/s1;
    WLGHSSFVEUABFP-SLFMBYJQSA-J    		 CC1=CN([CH]2C[CH](O)[CH](CO[P]([O-])(=O)
    O[P]([O-])(=O)O[P]([O-])(=O)O[P]([O-])(=
    O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)n
    cnc45)O2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)[
    C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])OP(=O
    )([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]3
    [C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
    )O; CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(
    [O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-]
    )OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O; CC1=
    CN([C@H]2C[C@H](O)[C@@H](CO[P]([O-])(=O)
    O[P]([O-])(=O)O[P]([O-])(=O)O[P]([O-])(=
    O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5
    c(N)ncnc45)O2)C(=O)NC1=O    		 P1-(5'-ADENOSYL)P4-(5'-(2'-DEOXY-THYMIDYL))TETRAPHOSPHATE
    5876
    4TB
    CHEMBL1230333
    DB02434
    ZINC000000404469    		 4 C8 H10 O2 S InChI=1S/C8H10O2S/c9-8(10
    )5-1-3-7-4-2-6-11-7/h2,4,
    6H,1,3,5H2,(H,9,10);
    VYTXLSQVYGNWLV-UHFFFAOYSA-N    		 OC(=O)CCCc1sccc1; O=C(O)CCCc1sccc1; c1cc
    (sc1)CCCC(=O)O    		 4-(2-THIENYL)BUTYRIC ACID
    5877
    4TC
    ZINC000098208497    		 1 C20 H29 N7 O20 P4 InChI=1S/C20H29N7O20P4/c2
    1-16-11-17(23-5-22-16)27(
    6-24-11)19-15(32)13(30)9(
    45-19)4-43-51(40,41)47-49
    (36,37)7-48(34,35)46-50(3
    8,39)42-3-8-12(29)14(31)1
    8(44-8)26-2-1-10(28)25-20
    (26)33/h1-2,5-6,8-9,12-15
    ,18-19,29-32H,3-4,7H2,(H,
    34,35)(H,36,37)(H,38,39)(
    H,40,41)(H2,21,22,23)(H,2
    5,28,33)/t8-,9-,12-,13-,1
    4-,15-,18-,19-/m1/s1;
    CDWUJMZPKJSQNK-LKAJGUBRSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(CP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C
    =CC(=O)NC5=O)O)O)O)O)O)N; Nc1ncnc2n(cnc1
    2)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P]
    (O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[C
    H]4O)N5C=CC(=O)NC5=O)[CH](O)[CH]3O; Nc1n
    cnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)
    O[P@](O)(=O)C[P@@](O)(=O)O[P@@](O)(=O)OC
    [C@H]4O[C@H]([C@H](O)[C@@H]4O)N5C=CC(=O)
    NC5=O)[C@@H](O)[C@H]3O; c1nc(c2c(n1)n(cn
    2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O
    )(O)O[P@](=O)(C[P@](=O)(O)O[P@](=O)(O)OC
    [C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CC(=O)N
    C5=O)O)O)O)O)O)N    		 P1-(5'-ADENOSINE)P4-(5'-URIDINE)-BETA,GAMMA-METHYLENE TETRAPHOSPHATE
    5878
    4TD    		 2 C17 H36 O8 InChI=1S/C17H36O8/c1-13(1
    8)5-22-9-17(10-23-6-14(2)
    19,11-24-7-15(3)20)12-25-
    8-16(4)21/h13-16,18-21H,5
    -12H2,1-4H3/t13-,14-,15-,
    16+/m0/s1;
    GXEZGLLPFFKHGE-YHUYYLMFSA-N    		 CC(COCC(COCC(C)O)(COCC(C)O)COCC(C)O)O; C
    [C@H](COCC(COC[C@H](C)O)(COC[C@H](C)O)CO
    C[C@H](C)O)O; C[C@H](O)COC[C@](COC[C@H](
    C)O)(COC[C@H](C)O)COC[C@@H](C)O; O(CC(O)
    C)CC(COCC(O)C)(COCC(O)C)COCC(O)C; C[CH](
    O)COC[C](COC[CH](C)O)(COC[CH](C)O)COC[CH
    ](C)O    		 (2S)-1-[3-[(2S)-2-oxidanylpropoxy]-2-[[(2S)-2-oxidanylpropoxy]methyl]-2-[[(2R)-2-oxidanylpropoxy]methyl]propoxy]propan-2-ol;
    tetraerythritol propoxylate
    5879
    4TE
    ZINC000049560919    		 1 C9 H12 O5 InChI=1S/C9H12O5/c1-3-2-4
    -5(8(10)11)6(9(12)13)7(3)
    14-4/h3-7H,2H2,1H3,(H,10,
    11)(H,12,13)/t3-,4-,5-,6-
    ,7+/m0/s1;
    YSNMFFYDVUEGJH-AZEWMMITSA-N    		 C1(C(C2CC(C1O2)C)C(O)=O)C(O)=O; C[CH]1C[
    CH]2O[CH]1[CH]([CH]2C(O)=O)C(O)=O; C[C@H
    ]1C[C@@H]2O[C@H]1[C@H]([C@H]2C(O)=O)C(O)
    =O; C[C@H]1C[C@H]2[C@@H]([C@@H]([C@@H]1O
    2)C(=O)O)C(=O)O; CC1CC2C(C(C1O2)C(=O)O)C
    (=O)O    		 (1S,2R,3S,4R,5S)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
    5880
    4TF
    ZINC000584904934    		 4 C12 H18 O6 InChI=1S/C12H18O6/c1-2-3-
    17-5-6-4-7-8(11(13)14)9(1
    2(15)16)10(6)18-7/h6-10H,
    2-5H2,1H3,(H,13,14)(H,15,
    16)/t6-,7+,8+,9+,10-/m0/s
    1;
    KENGHAXMPKBHLS-CHHOWFRJSA-N    		 CCCOCC1CC2C(C(C1O2)C(=O)O)C(=O)O; O=C(C1
    C(C(=O)O)C2OC1CC2COCCC)O; CCCOC[CH]1C[CH
    ]2O[CH]1[CH]([CH]2C(O)=O)C(O)=O; CCCOC[C
    @@H]1C[C@H]2O[C@@H]1[C@@H]([C@@H]2C(O)=O
    )C(O)=O; CCCOC[C@@H]1C[C@@H]2[C@H]([C@H]
    ([C@H]1O2)C(=O)O)C(=O)O    		 (1R,2S,3R,4S,5S)-5-(propoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
    5881
    4TG
    ZINC000098208499    		 5 C17 H27 N3 O15 P2 InChI=1S/C17H27N3O15P2/c1
    -7-4-20(17(26)19-15(7)25)
    11-3-9(22)10(33-11)5-31-3
    6(27,28)35-37(29,30)34-16
    -14(24)13(23)12(18-6-21)8
    (2)32-16/h4,6,8-14,16,22-
    24H,3,5H2,1-2H3,(H,18,21)
    (H,27,28)(H,29,30)(H,19,2
    5,26)/t8-,9+,10-,11-,12-,
    13+,14-,16-/m1/s1;
    QULUVRDLMBXPHO-GJSHGOAISA-N    		 O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP
    (=O)(OC3OC(C(NC=O)C(O)C3O)C)O)O)C; C[C@@
    H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)
    OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C
    (C(=O)NC3=O)C)O)O)O)NC=O; CC1C(C(C(C(O1)
    OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O
    )NC3=O)C)O)O)O)NC=O; C[C@H]1O[C@H](O[P](
    O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2
    O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](O)[C
    @@H]1NC=O; C[CH]1O[CH](O[P](O)(=O)O[P](O
    )(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)N
    C3=O)[CH](O)[CH](O)[CH]1NC=O    		 dTDP-4,6-dideoxy-4-formamido-glucose
    5882
    4TH
    CHEMBL3601317
    ZINC000118798104    		 1 C33 H34 Cl N3 O3 InChI=1S/C33H34ClN3O3/c1-
    5-22(2)40-31-20-29-25(18-
    30(31)39-4)19-32(38)37(33
    (29)24-6-8-26(34)9-7-24)2
    8-12-10-27(11-13-28)36(3)
    21-23-14-16-35-17-15-23/h
    6-18,20,22,33H,5,19,21H2,
    1-4H3/t22-,33+/m1/s1;
    RNOXGLRIZIHGIA-NBLPZQPVSA-N    		 CCC(C)Oc1cc2c(cc1OC)CC(=O)N(C2c3ccc(cc3)
    Cl)c4ccc(cc4)N(C)Cc5ccncc5; CC[C@@H](C)O
    c1cc2[C@@H](N(C(=O)Cc2cc1OC)c3ccc(cc3)N(
    C)Cc4ccncc4)c5ccc(Cl)cc5; CC[CH](C)Oc1cc
    2[CH](N(C(=O)Cc2cc1OC)c3ccc(cc3)N(C)Cc4c
    cncc4)c5ccc(Cl)cc5; c1(Cl)ccc(cc1)C4c5c(
    CC(N4c3ccc(N(Cc2ccncc2)C)cc3)=O)cc(c(c5)
    OC(C)CC)OC; CC[C@@H](C)Oc1cc2c(cc1OC)CC(
    =O)N([C@H]2c3ccc(cc3)Cl)c4ccc(cc4)N(C)Cc
    5ccncc5    		 (S)-7-((R)-sec-butoxy)-1-(4-chlorophenyl)-6-methoxy-2-(4-(methyl(pyridin-4-ylmethyl)amino)phenyl)-1,2-dihydroisoquinolin-3(4H)-one
    5883
    4TI    		 6 Ti InChI=1S/Ti/q+4;
    VEOOXLFYKHRLHJ-UHFFFAOYSA-N    		 [Ti+4] TITANIUM ION
    5884
    4TJ    		 2 C50 H66 N8 O12 S2 InChI=1S/C50H66N8O12S2/c1
    -8-57-38-24-22-34(71(63,6
    4)65)32-37(38)50(4,5)40(5
    7)16-11-9-12-17-41-49(2,3
    )36-23-21-35(72(66,67)68)
    33-39(36)58(41)27-14-10-1
    3-19-43(59)51-25-28-69-30
    -31-70-29-26-52-44(60)20-
    15-18-42-53-45-46(54-42)5
    5(6)48(62)56(7)47(45)61/h
    9,11-12,16-17,21-24,32-33
    H,8,10,13-15,18-20,25-31H
    2,1-7H3,(H4-,51,52,53,54,
    59,60,61,63,64,65,66,67,6
    8);
    PHMVJTFYMDAUCS-UHFFFAOYSA-N    		 N1(C(c6c(N(C)C1=O)nc(CCCC(NCCOCCOCCNC(=O
    )CCCCCN2/C(C(c3c2cc(cc3)S(O)(=O)=O)(C)C)
    =C\C=C\C=C\C4=[N+](c5ccc(cc5C4(C)C)S(=O)
    ([O-])=O)CC)=O)n6)=O)C; CC[N+]1=C(C=CC=C
    C=C2N(CCCCCC(=O)NCCOCCOCCNC(=O)CCCc3[nH]
    c4C(=O)N(C)C(=O)N(C)c4n3)c5cc(ccc5C2(C)C
    )[S](O)(=O)=O)C(C)(C)c6cc(ccc16)[S]([O-]
    )(=O)=O; CC[N+]1=C(C(c2c1ccc(c2)S(=O)(=O
    )[O-])(C)C)C=CC=CC=C3C(c4ccc(cc4N3CCCCCC
    (=O)NCCOCCOCCNC(=O)CCCc5[nH]c6c(n5)N(C(=
    O)N(C6=O)C)C)S(=O)(=O)O)(C)C
    5885
    4TK
    ZINC000584905022    		 13 C13 H17 Br N2 O3 InChI=1S/C13H17BrN2O3/c1-
    13(2,3)12(18)15-10(11(17)
    16-19)8-4-6-9(14)7-5-8/h4
    -7,10,19H,1-3H3,(H,15,18)
    (H,16,17)/t10-/m1/s1;
    QSMFBPVNXFNEGF-SNVBAGLBSA-N    		 C(c1ccc(Br)cc1)(NC(=O)C(C)(C)C)C(=O)NO;
    CC(C)(C)C(=O)N[C@H](c1ccc(cc1)Br)C(=O)NO
    ; CC(C)(C)C(=O)N[CH](C(=O)NO)c1ccc(Br)cc
    1; CC(C)(C)C(=O)NC(c1ccc(cc1)Br)C(=O)NO;
    CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(Br)c
    c1    		 N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-2,2-dimethylpropanamide
    5886
    4TL
    ZINC000584905052    		 13 C19 H19 F3 N2 O3 InChI=1S/C19H19F3N2O3/c1-
    19(2,3)18(26)23-16(17(25)
    24-27)11-6-4-10(5-7-11)12
    -8-13(20)15(22)14(21)9-12
    /h4-9,16,27H,1-3H3,(H,23,
    26)(H,24,25)/t16-/m1/s1;
    WUJRZUJJQZMYBN-MRXNPFEDSA-N    		 CC(C)(C)C(=O)NC(c1ccc(cc1)c2cc(c(c(c2)F)
    F)F)C(=O)NO; CC(C)(C)C(=O)N[CH](C(=O)NO)
    c1ccc(cc1)c2cc(F)c(F)c(F)c2; CC(C)(C)C(=
    O)N[C@H](c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=
    O)NO; CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc
    (cc1)c2cc(F)c(F)c(F)c2; CC(C)(C(NC(c1ccc
    (cc1)c2cc(F)c(F)c(F)c2)C(=O)NO)=O)C    		 N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluorobiphenyl-4-yl)ethyl]-2,2-dimethylpropanamide
    5887
    4TM
    ZINC000584904962    		 13 C17 H20 N2 O3 S InChI=1S/C17H20N2O3S/c1-1
    7(2,3)16(21)18-14(15(20)1
    9-22)12-6-4-11(5-7-12)13-
    8-9-23-10-13/h4-10,14,22H
    ,1-3H3,(H,18,21)(H,19,20)
    /t14-/m1/s1;
    MHNLFRWKFJGARR-CQSZACIVSA-N    		 CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(cc1)c
    2cscc2; CC(C)(C)C(=O)NC(c1ccc(cc1)c2ccsc
    2)C(=O)NO; CC(C)(C)C(=O)N[CH](C(=O)NO)c1
    ccc(cc1)c2cscc2; CC(C)(C(NC(c1ccc(cc1)c2
    ccsc2)C(=O)NO)=O)C; CC(C)(C)C(=O)N[C@H](
    c1ccc(cc1)c2ccsc2)C(=O)NO    		 N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(thiophen-3-yl)phenyl]ethyl}-2,2-dimethylpropanamide
    5888
    4TN
    ZINC000038377703    		 1 C25 H30 O4 InChI=1S/C25H30O4/c1-6-29
    -22-15-20-19(24(2,3)11-12
    -25(20,4)5)14-18(22)17-13
    -16(7-9-21(17)26)8-10-23(
    27)28/h7-10,13-15,26H,6,1
    1-12H2,1-5H3,(H,27,28)/b1
    0-8+;
    FXYICDGGLYXLPD-CSKARUKUSA-N    		 CCOc1cc2c(cc1c3cc(ccc3O)C=CC(=O)O)C(CCC2
    (C)C)(C)C; O=C(O)\C=C\c3cc(c1c(OCC)cc2c(
    c1)C(CCC2(C)C)(C)C)c(O)cc3; CCOc1cc2c(cc
    1c3cc(\C=C\C(O)=O)ccc3O)C(C)(C)CCC2(C)C;
    CCOc1cc2c(cc1c3cc(C=CC(O)=O)ccc3O)C(C)(
    C)CCC2(C)C; CCOc1cc2c(cc1c3cc(ccc3O)\C=C
    \C(=O)O)C(CCC2(C)C)(C)C    		 (2E)-3-[3-(3-ETHOXY-5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)-4-HYDROXYPHENYL]ACRYLIC ACID
    5889
    4TO
    ZINC000220325342    		 1 C26 H20 F3 N5 O2 InChI=1S/C26H20F3N5O2/c27
    -26(28,29)18-5-1-3-16(11-
    18)21-7-8-22-24(32-21)34(
    20-9-10-33(22)14-20)25(35
    )31-19-6-2-4-17(12-19)23-
    13-30-15-36-23/h1-8,11-13
    ,15,20H,9-10,14H2,(H,31,3
    5)/t20-/m0/s1;
    DNDUUAHYXRIMOM-FQEVSTJZSA-N    		 FC(F)(F)c1cccc(c1)c2ccc3[N@@]4CC[C@@H](C
    4)N(C(=O)Nc5cccc(c5)c6ocnc6)c3n2; FC(F)(
    F)c1cccc(c1)c2ccc3[N]4CC[CH](C4)N(C(=O)N
    c5cccc(c5)c6ocnc6)c3n2; c1cc(cc(c1)C(F)(
    F)F)c2ccc3c(n2)N([C@H]4CC[N@@]3C4)C(=O)N
    c5cccc(c5)c6cnco6; c1cc(cc(c1)C(F)(F)F)c
    2ccc3c(n2)N(C4CCN3C4)C(=O)Nc5cccc(c5)c6c
    nco6; FC(F)(F)c1cc(ccc1)c2ccc3c(n2)N(C4C
    N3CC4)C(=O)Nc5cc(ccc5)c6ocnc6    		 (4S)-N-[3-(1,3-oxazol-5-yl)phenyl]-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide
    5890
    4TP
    DB02609    		 1 C4 H10 N O7 P InChI=1S/C4H10NO7P/c5-3(4
    (7)8)2(6)1-12-13(9,10)11/
    h2-3,6H,1,5H2,(H,7,8)(H2,
    9,10,11)/t2-,3+/m1/s1;
    FKHAKIJOKDGEII-GBXIJSLDSA-N    		 C(C(C(C(=O)O)N)O)OP(=O)(O)O; N[CH]([CH](
    O)CO[P](O)(O)=O)C(O)=O; N[C@@H]([C@H](O)
    CO[P](O)(O)=O)C(O)=O; O=P(O)(O)OCC(O)C(C
    (=O)O)N; C([C@H]([C@@H](C(=O)O)N)O)OP(=O
    )(O)O    		 4-HYDROXY-L-THREONINE-5-MONOPHOSPHATE
    5891
    4TQ
    ZINC000263620810    		 2 C26 H22 F3 N5 O2 InChI=1S/C26H22F3N5O2/c1-
    16-14-33(2)22-10-9-21(17-
    5-3-7-19(11-17)26(27,28)2
    9)32-24(22)34(16)25(35)31
    -20-8-4-6-18(12-20)23-13-
    30-15-36-23/h3-13,15-16H,
    14H2,1-2H3,(H,31,35)/t16-
    /m0/s1;
    NWNBKQCPAUNKSG-INIZCTEOSA-N    		 FC(F)(F)c1cc(ccc1)c2ccc3c(n2)N(C(CN3C)C)
    C(=O)Nc4cc(ccc4)c5ocnc5; C[C@H]1CN(c2ccc
    (nc2N1C(=O)Nc3cccc(c3)c4cnco4)c5cccc(c5)
    C(F)(F)F)C; CC1CN(c2ccc(nc2N1C(=O)Nc3ccc
    c(c3)c4cnco4)c5cccc(c5)C(F)(F)F)C; C[C@H
    ]1CN(C)c2ccc(nc2N1C(=O)Nc3cccc(c3)c4ocnc
    4)c5cccc(c5)C(F)(F)F; C[CH]1CN(C)c2ccc(n
    c2N1C(=O)Nc3cccc(c3)c4ocnc4)c5cccc(c5)C(
    F)(F)F    		 (3S)-1,3-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide
    5892
    4TR
    CHEMBL108483
    DB04600
    ZINC000003991718    		 1 C16 H13 Br N6 O3 S InChI=1S/C16H13BrN6O3S/c1
    7-15-7-13(3-6-16(15)26-27
    (19,24)25)9-23(22-10-20-2
    1-11-22)14-4-1-12(8-18)2-
    5-14/h1-7,10-11H,9H2,(H2,
    19,24,25);
    GHDKYBCUDPSXGJ-UHFFFAOYSA-N    		 N[S](=O)(=O)Oc1ccc(CN(n2cnnc2)c3ccc(cc3)
    C#N)cc1Br; O=S(=O)(Oc1ccc(cc1Br)CN(n2cnn
    c2)c3ccc(C#N)cc3)N; c1cc(ccc1C#N)N(Cc2cc
    c(c(c2)Br)OS(=O)(=O)N)n3cnnc3    		 2-BROMO-4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO]METHYL}PHENYL SULFAMATE;
    4-[(3-BROMO-4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE
    5893
    4TS
    CHEMBL22403
    ZINC000013472732    		 4 C21 H23 Cl N4 O2 InChI=1S/C21H23ClN4O2/c22
    -16-7-4-6-15(14-16)19-18(
    25-21(24)26-20(19)23)10-1
    3-27-11-5-12-28-17-8-2-1-
    3-9-17/h1-4,6-9,14H,5,10-
    13H2,(H4,23,24,25,26);
    CRGQDUYGPMHVEY-UHFFFAOYSA-N    		 Nc1nc(N)c(c(CCOCCCOc2ccccc2)n1)c3cccc(Cl
    )c3; c1ccc(cc1)OCCCOCCc2c(c(nc(n2)N)N)c3
    cccc(c3)Cl    		 5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine
    5894
    4TT
    CHEMBL1929485
    ZINC000082155336    		 1 C14 H13 N3 InChI=1S/C14H13N3/c1-2-7-
    12-10(5-1)11-6-3-4-9-8-15
    -17-13(9)14(11)16-12/h1-2
    ,5,7-8,16H,3-4,6H2,(H,15,
    17);
    HBWXPQZQCDQNND-UHFFFAOYSA-N    		 C1Cc2cn[nH]c2c3[nH]c4ccccc4c3C1; c1ccc2c
    (c1)c3c([nH]2)-c4c(cn[nH]4)CCC3; n4cc3c(
    c2c(c1ccccc1n2)CCC3)n4    		 4,5,6,11-tetrahydro-1H-pyrazolo[4',3':6,7]cyclohepta[1,2-b]indole
    5895
    4TU
    ZINC000000396968    		 1 C9 H9 Cl N2 O InChI=1S/C9H9ClN2O/c10-7-
    1-2-8-6(5-7)3-4-12(8)9(11
    )13/h1-2,5H,3-4H2,(H2,11,
    13);
    BOMYLDVQOSGKAD-UHFFFAOYSA-N    		 c1cc2c(cc1Cl)CCN2C(=O)N; NC(=O)N1CCc2cc(
    Cl)ccc12    		 5-chloranyl-2,3-dihydroindole-1-carboxamide
    5896
    4TV
    CHEMBL3408213
    ZINC000212373586    		 1 C23 H24 Cl N5 O InChI=1S/C23H24ClN5O/c1-2
    8-15-18(12-27-28)16-2-4-1
    7(5-3-16)19-13-25-14-20(2
    4)21(19)29-10-7-23(8-11-2
    9)6-9-26-22(23)30/h2-5,12
    -15H,6-11H2,1H3,(H,26,30);
    LBFYQISQYCGDDW-UHFFFAOYSA-N    		 Cn1cc(cn1)c2ccc(cc2)c3cncc(c3N4CCC5(CCNC
    5=O)CC4)Cl; Cn1cc(cn1)c2ccc(cc2)c3cncc(C
    l)c3N4CCC5(CCNC5=O)CC4; Cn5cc(c1ccc(cc1)
    c2c(c(cnc2)Cl)N4CCC3(C(NCC3)=O)CC4)cn5    		 8-{3-chloro-5-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]pyridin-4-yl}-2,8-diazaspiro[4.5]decan-1-one
    5897
    4TW
    CHEMBL3580669
    ZINC000113836304    		 2 C18 H16 F N3 O3 S2 InChI=1S/C18H16FN3O3S2/c1
    -27(24,25)22-15-4-2-3-12(
    7-15)8-17(23)21-18-10-14(
    11-26-18)13-5-6-20-16(19)
    9-13/h2-7,9-11,22H,8H2,1H
    3,(H,21,23);
    IVWXFGRLNHCKNV-UHFFFAOYSA-N    		 CS(=O)(=O)Nc1cccc(c1)CC(=O)Nc2cc(cs2)c3c
    cnc(c3)F; C[S](=O)(=O)Nc1cccc(CC(=O)Nc2s
    cc(c2)c3ccnc(F)c3)c1; CS(=O)(=O)Nc1cccc(
    c1)CC(=O)Nc2cc(cs2)c3cc(ncc3)F    		 N-[4-(2-fluoropyridin-4-yl)thiophen-2-yl]-2-{3-[(methylsulfonyl)amino]phenyl}acetamide
    5898
    4TX
    CHEMBL457
    DB01241
    ZINC000001530641    		 4 C15 H22 O3 InChI=1S/C15H22O3/c1-11-6
    -7-12(2)13(10-11)18-9-5-8
    -15(3,4)14(16)17/h6-7,10H
    ,5,8-9H2,1-4H3,(H,16,17);
    HEMJJKBWTPKOJG-UHFFFAOYSA-N    		 c1c(OCCCC(C(=O)O)(C)C)c(ccc1C)C; Cc1ccc(
    c(c1)OCCCC(C)(C)C(=O)O)C; Cc1ccc(C)c(OCC
    CC(C)(C)C(O)=O)c1    		 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid
    5899
    4TY
    ZINC000213867799    		 12 C13 H17 Br N2 O4 InChI=1S/C13H17BrN2O4/c1-
    13(2,3)20-12(18)15-10(11(
    17)16-19)8-4-6-9(14)7-5-8
    /h4-7,10,19H,1-3H3,(H,15,
    18)(H,16,17)/t10-/m1/s1;
    PTGPKEUQHUZVQH-SNVBAGLBSA-N    		 CC(C)(C)OC(=O)N[CH](C(=O)NO)c1ccc(Br)cc1
    ; CC(C)(C)OC(=O)N[C@H](c1ccc(cc1)Br)C(=O
    )NO; CC(C)(C)OC(=O)NC(c1ccc(cc1)Br)C(=O)
    NO; CC(C)(C)OC(=O)N[C@@H](C(=O)NO)c1ccc(
    Br)cc1; c1(ccc(cc1)Br)C(C(NO)=O)NC(=O)OC
    (C)(C)C    		 tert-butyl [(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]carbamate
    5900
    4TZ
    CHEMBL430879
    DB04601
    ZINC000001550080    		 1 C16 H14 N6 O3 S InChI=1S/C16H14N6O3S/c17-
    9-13-1-5-15(6-2-13)22(21-
    11-19-20-12-21)10-14-3-7-
    16(8-4-14)25-26(18,23)24/
    h1-8,11-12H,10H2,(H2,18,2
    3,24);
    WEXGHQDVDVWOIU-UHFFFAOYSA-N    		 N[S](=O)(=O)Oc1ccc(CN(n2cnnc2)c3ccc(cc3)
    C#N)cc1; O=S(=O)(Oc1ccc(cc1)CN(n2cnnc2)c
    3ccc(C#N)cc3)N; c1cc(ccc1CN(c2ccc(cc2)C#
    N)n3cnnc3)OS(=O)(=O)N    		 4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO]METHYL}PHENYL SULFAMATE;
    4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE
    5901
    4U0    		 0 C23 H39 N O19 InChI=1S/C23H39NO19/c1-6(
    27)24-11-7(28)2-23(22(37)
    38,43-19(11)12(30)8(29)3-
    25)39-5-10-13(31)14(32)17
    (35)21(41-10)42-18-9(4-26
    )40-20(36)16(34)15(18)33/
    h7-21,25-26,28-36H,2-5H2,
    1H3,(H,24,27)(H,37,38)/t7
    -,8+,9+,10+,11+,12+,13-,1
    4-,15+,16+,17+,18+,19+,20
    +,21-,23+/m0/s1;
    TYALNJQZQRNQNQ-JLYOMPFMSA-N    		 CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[
    C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[
    C@@H]3CO)[C@H](O)[C@@H](O)[C@H]2O)(O[C@H
    ]1[C@H](O)[C@H](O)CO)C(O)=O; CC(=O)N[CH]
    1[CH](O)C[C](OC[CH]2O[CH](O[CH]3[CH](O)[
    CH](O)[CH](O)O[CH]3CO)[CH](O)[CH](O)[CH]
    2O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O; CC(=O
    )N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@
    H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]
    ([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C
    @@H]([C@H]3O)O)O)CO)O)O)O)O; C2(C(O)C(C(
    OC1C(CO)OC(O)C(C1O)O)OC2COC3(OC(C(C(C3)O
    )NC(=O)C)C(C(CO)O)O)C(O)=O)O)O; CC(=O)NC
    1C(CC(OC1C(C(CO)O)O)(C(=O)O)OCC2C(C(C(C(
    O2)OC3C(OC(C(C3O)O)O)CO)O)O)O)O    		 (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-beta-D-gal actopyranosyl-(1->4)-beta-D-glucopyranose
    5902
    4U1    		 0 C25 H42 N2 O19 InChI=1S/C25H42N2O19/c1-7
    (30)26-13-9(32)3-25(24(40
    )41,46-21(13)15(34)10(33)
    4-28)42-6-12-16(35)18(37)
    19(38)23(44-12)45-20-11(5
    -29)43-22(39)14(17(20)36)
    27-8(2)31/h9-23,28-29,32-
    39H,3-6H2,1-2H3,(H,26,30)
    (H,27,31)(H,40,41)/t9-,10
    +,11+,12+,13+,14+,15+,16-
    ,17+,18-,19+,20+,21+,22+,
    23-,25+/m0/s1;
    RPSBVJXBTXEJJG-LURNZOHQSA-N    		 C2(C(O)C(C(OC1C(C(NC(C)=O)C(OC1CO)O)O)OC
    2COC3(OC(C(C(C3)O)NC(=O)C)C(C(CO)O)O)C(O
    )=O)O)O; CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(
    =O)O)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)NC(=O)
    C)O)CO)O)O)O)O; CC(=O)N[C@H]1[C@H](O)O[C
    @H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@]3(C[
    C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)
    [C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]2
    O)[C@@H]1O; CC(=O)N[CH]1[CH](O)O[CH](CO)
    [CH](O[CH]2O[CH](CO[C]3(C[CH](O)[CH](NC(
    C)=O)[CH](O3)[CH](O)[CH](O)CO)C(O)=O)[CH
    ](O)[CH](O)[CH]2O)[CH]1O; CC(=O)N[C@@H]1
    [C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O
    )(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C
    @@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H
    ]3O)NC(=O)C)O)CO)O)O)O)O    		 (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-beta-D-gal actopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose
    5903
    4U2    		 0 C25 H42 N2 O19 InChI=1S/C25H42N2O19/c1-7
    (31)26-13-9(33)3-25(24(40
    )41,45-20(13)15(35)10(34)
    4-28)46-21-16(36)11(5-29)
    43-23(18(21)38)44-19-12(6
    -30)42-22(39)14(17(19)37)
    27-8(2)32/h9-23,28-30,33-
    39H,3-6H2,1-2H3,(H,26,31)
    (H,27,32)(H,40,41)/t9-,10
    +,11+,12+,13+,14+,15+,16-
    ,17+,18+,19+,20+,21-,22+,
    23-,25-/m0/s1;
    GVXWGQLSDZJHFY-SDJLXEQRSA-N    		 CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]
    ([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H
    ](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([
    C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O; CC(=O
    )NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OC2C(C(OC
    (C2O)OC3C(OC(C(C3O)NC(=O)C)O)CO)CO)O)O;
    CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[
    C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[
    C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)
    [C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O; C2(C
    (C(C(OC1C(C(NC(C)=O)C(OC1CO)O)O)OC2CO)O)
    OC3(OC(C(C(C3)O)NC(=O)C)C(O)C(CO)O)C(O)=
    O)O; CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[
    CH]2O[CH](CO)[CH](O)[CH](O[C]3(C[CH](O)[
    CH](NC(C)=O)[CH](O3)[CH](O)[CH](O)CO)C(O
    )=O)[CH]2O)[CH]1O    		 (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-gal actopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose
    5904
    4U3
    ZINC000013547779    		 0 C9 H13 Cl N3 O7 P InChI=1S/C9H13ClN3O7P/c10
    -4-2-13(9(15)12-8(4)11)7-
    1-5(14)6(20-7)3-19-21(16,
    17)18/h2,5-7,14H,1,3H2,(H
    2,11,12,15)(H2,16,17,18)/
    t5-,6+,7+/m0/s1;
    JXVVNBLPBHXIAA-RRKCRQDMSA-N    		 C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)C
    l)COP(=O)(O)O)O; C1(N=C(N)C(Cl)=CN1C2OC(
    COP(=O)(O)O)C(O)C2)=O; C1C(C(OC1N2C=C(C(
    =NC2=O)N)Cl)COP(=O)(O)O)O; NC1=NC(=O)N(C
    =C1Cl)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=
    O)O2; NC1=NC(=O)N(C=C1Cl)[CH]2C[CH](O)[C
    H](CO[P](O)(O)=O)O2    		 5-chloro-2'-deoxycytidine 5'-(dihydrogen phosphate);
    5-Chloro-5'-deoxycytidine
    5905
    4U5
    ZINC000584905173    		 12 C17 H22 N4 O3 InChI=1S/C17H22N4O3/c1-17
    (2,3)16(23)19-14(15(22)20
    -24)12-7-5-11(6-8-12)13-9
    -18-21(4)10-13/h5-10,14,2
    4H,1-4H3,(H,19,23)(H,20,2
    2)/t14-/m1/s1;
    XIZQLYZWBXQWFR-CQSZACIVSA-N    		 CC(C)(C)C(=O)NC(c1ccc(cc1)c2cnn(c2)C)C(=
    O)NO; CC(C)(C)C(NC(C(=O)NO)c1ccc(cc1)c2c
    nn(c2)C)=O; Cn1cc(cn1)c2ccc(cc2)[C@@H](N
    C(=O)C(C)(C)C)C(=O)NO; Cn1cc(cn1)c2ccc(c
    c2)[CH](NC(=O)C(C)(C)C)C(=O)NO; CC(C)(C)
    C(=O)N[C@H](c1ccc(cc1)c2cnn(c2)C)C(=O)NO    		 N-{(1R)-2-(hydroxyamino)-1-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-2-oxoethyl}-2,2-dimethylpropanamide
    5906
    4U6
    ZINC000584905148    		 13 C20 H24 N4 O4 InChI=1S/C20H24N4O4/c1-20
    (2,3)19(26)22-16(18(25)24
    -28)13-9-7-12(8-10-13)14-
    5-4-6-15(11-14)17(21)23-2
    7/h4-11,16,27-28H,1-3H3,(
    H2,21,23)(H,22,26)(H,24,2
    5)/t16-/m1/s1;
    PJBKHMHOENYLFA-MRXNPFEDSA-N    		 CC(C)(C)C(=O)N[CH](C(=O)NO)c1ccc(cc1)c2c
    ccc(c2)C(N)=NO; CC(C)(C)C(=O)NC(c1ccc(cc
    1)c2cccc(c2)C(=NO)N)C(=O)NO; CC(C)(C)C(N
    C(C(=O)NO)c1ccc(cc1)c2cc(ccc2)/C(N)=N/O)
    =O; CC(C)(C)C(=O)N[C@H](c1ccc(cc1)c2cccc
    (c2)/C(=N/O)/N)C(=O)NO; CC(C)(C)C(=O)N[C
    @@H](C(=O)NO)c1ccc(cc1)c2cccc(c2)\C(N)=N
    \O    		 N-{(1R)-2-(hydroxyamino)-1-[3'-(N'-hydroxycarbamimidoyl)biphenyl-4-yl]-2-oxoethyl}-2,2-dimethylpropanamide
    5907
    4U7
    ZINC000198683884    		 2 C7 H15 B F2 N O5 InChI=1S/C7H15BF2NO5/c9-5
    (10)7(11,6(12)13)3-1-2-4-
    8(14,15)16/h5,14-16H,1-4,
    11H2,(H,12,13)/q-1/t7-/m1
    /s1;
    MBESMFYYLXWNTB-SSDOTTSWSA-N    		 [B-](CCCCC(C(F)F)(C(=O)O)N)(O)(O)O; N[C@
    ](CCCC[B-](O)(O)O)(C(F)F)C(O)=O; FC(F)C(
    N)(C(=O)O)CCCC[B-](O)(O)O; [B-](CCCC[C@@
    ](C(F)F)(C(=O)O)N)(O)(O)O; N[C](CCCC[B-]
    (O)(O)O)(C(F)F)C(O)=O    		 [(5S)-5-amino-5-carboxy-6,6-difluorohexyl](trihydroxy)borate(1-)
    5908
    4U8
    CHEMBL1076694
    ZINC000049525574    		 1 C28 H29 N O3 InChI=1S/C28H29NO3/c1-18(
    2)32-24-13-11-23(12-14-24
    )29-25-15-8-20(16-21(25)1
    7-26(29)27(30)31)19-6-9-2
    2(10-7-19)28(3,4)5/h6-18H
    ,1-5H3,(H,30,31);
    GUMCVDVWBMLUSQ-UHFFFAOYSA-N    		 CC(C)Oc1ccc(cc1)n2c(cc3cc(ccc23)c4ccc(cc
    4)C(C)(C)C)C(O)=O; O(c4ccc(n1c(C(O)=O)cc
    3c1ccc(c2ccc(cc2)C(C)(C)C)c3)cc4)C(C)C;
    CC(C)Oc1ccc(cc1)n2c3ccc(cc3cc2C(=O)O)c4c
    cc(cc4)C(C)(C)C    		 5-(4-tert-butylphenyl)-1-[4-(propan-2-yloxy)phenyl]-1H-indole-2-carboxylic acid
    5909
    4U9
    CHEMBL483894
    ZINC000049872135    		 1 C23 H11 Br Cl F4 N3 InChI=1S/C23H11BrClF4N3/c
    24-21-20(31-22(32-21)19-1
    7(25)2-1-3-18(19)26)14-7-
    11-16(30-12-14)10-6-13-4-
    8-15(9-5-13)23(27,28)29/h
    1-5,7-9,11-12H,(H,31,32);
    KPXLXMUZOLULFL-UHFFFAOYSA-N    		 Fc1cccc(Cl)c1c2[nH]c(c(Br)n2)c3ccc(nc3)C
    #Cc4ccc(cc4)C(F)(F)F; C(c3ncc(c2nc(c1c(C
    l)cccc1F)nc2Br)cc3)#Cc4ccc(cc4)C(F)(F)F;
    c1cc(c(c(c1)Cl)c2[nH]c(c(n2)Br)c3ccc(nc
    3)C#Cc4ccc(cc4)C(F)(F)F)F    		 5-[4-bromo-2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]-2-{[4-(trifluoromethyl)phenyl]ethynyl}pyridine
    5910
    4UA
    ZINC000230472268    		 1 C29 H35 N3 O4 S InChI=1S/C29H35N3O4S/c1-2
    2-9-12-24(13-10-22)20-30-
    28(33)32-17-15-29(16-18-3
    2,25-7-5-4-6-8-25)21-31-3
    7(34,35)27-19-23(2)11-14-
    26(27)36-3/h4-14,19,31H,1
    5-18,20-21H2,1-3H3,(H,30,
    33);
    ASTQWJGBKMEGSZ-UHFFFAOYSA-N    		 Cc1ccc(cc1)CNC(=O)N2CCC(CC2)(CNS(=O)(=O)
    c3cc(ccc3OC)C)c4ccccc4; COc1ccc(C)cc1[S]
    (=O)(=O)NCC2(CCN(CC2)C(=O)NCc3ccc(C)cc3)
    c4ccccc4    		 4-[[(2-methoxy-5-methyl-phenyl)sulfonylamino]methyl]-4-phenyl-N-(p-tolylmethyl)piperidine-1-carboxamide
    5911
    4UB
    CHEMBL1172464
    ZINC000053293742    		 1 C15 H11 N5 InChI=1S/C15H11N5/c1-2-4-
    11(5-3-1)14-8-17-15-9-16-
    13(10-20(14)15)12-6-18-19
    -7-12/h1-10H,(H,18,19);
    YCLNNSSAFUQKBC-UHFFFAOYSA-N    		 [nH]1cc(cn1)c2cn3c(cn2)ncc3c4ccccc4; c1c
    cc(cc1)c2cnc3n2cc(nc3)c4c[nH]nc4; n3cc2n
    cc(c1ccccc1)n2cc3c4cnnc4    		 3-PHENYL-6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE
    5912
    4UC
    CHEMBL566945
    ZINC000000995205    		 4 C26 H23 N3 O5 S InChI=1S/C26H23N3O5S/c1-3
    -34-20-12-8-18(9-13-20)25
    -16-23(22-6-4-5-7-24(22)2
    8-25)26(31)27-19-10-14-21
    (15-11-19)35(32,33)29-17(
    2)30/h4-16H,3H2,1-2H3,(H,
    27,31)(H,29,30);
    CIXFCEPFGWODEZ-UHFFFAOYSA-N    		 CCOc1ccc(cc1)c2cc(C(=O)Nc3ccc(cc3)[S](=O
    )(=O)NC(C)=O)c4ccccc4n2; CCOc1ccc(cc1)c2
    cc(c3ccccc3n2)C(=O)Nc4ccc(cc4)S(=O)(=O)N
    C(=O)C; c4(ccc(NC(c3c1ccccc1nc(c2ccc(OCC
    )cc2)c3)=O)cc4)S(=O)(=O)NC(=O)C    		 N-[4-(acetylsulfamoyl)phenyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide
    5913
    4UD    		 2 C5 H8 N2 O3 InChI=1S/C5H8N2O3/c6-4(5(
    8)9)3-1-2-7-10-3/h2-4H,1,
    6H2,(H,8,9)/t3-,4-/m0/s1;
    CHVHVQLSTPEEOL-IMJSIDKUSA-N    		 C1=NOC(C(C(O)=O)N)C1; C1C=NOC1C(C(=O)O)N
    ; N[CH]([CH]1CC=NO1)C(O)=O; C1C=NO[C@@H]
    1[C@@H](C(=O)O)N; N[C@@H]([C@@H]1CC=NO1)
    C(O)=O    		 (2S)-amino[(5S)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
    5914
    4UE
    CHEMBL1939872
    ZINC000082158424    		 2 C15 H15 N3 O2 InChI=1S/C15H15N3O2/c1-3-
    20-15(19)13-7-11-6-10(4-5
    -12(11)17-13)14-8-16-9-18
    (14)2/h4-9,17H,3H2,1-2H3;
    FOLNSFQIWULSJC-UHFFFAOYSA-N    		 CCOC(=O)c1[nH]c2ccc(cc2c1)c3cncn3C; CCOC
    (=O)c1cc2cc(ccc2[nH]1)c3cncn3C; c1(cc2cc
    (nc2cc1)C(OCC)=O)c3cncn3C    		 ethyl 5-(1-methyl-1H-imidazol-5-yl)-1H-indole-2-carboxylate
    5915
    4UF
    CHEMBL1939876
    ZINC000082156775    		 2 C24 H22 N4 O5 InChI=1S/C24H22N4O5/c1-3-
    33-24(32)20-11-17-10-16(8
    -9-18(17)26-20)21-12-19(2
    7-28(21)2)22(29)25-13-14-
    4-6-15(7-5-14)23(30)31/h4
    -12,26H,3,13H2,1-2H3,(H,2
    5,29)(H,30,31);
    MMJPVSDTLGFIQW-UHFFFAOYSA-N    		 CCOC(=O)c1[nH]c2ccc(cc2c1)c3cc(nn3C)C(=O
    )NCc4ccc(cc4)C(O)=O; CCOC(=O)c1cc2cc(ccc
    2[nH]1)c3cc(nn3C)C(=O)NCc4ccc(cc4)C(=O)O
    ; c1c4cc(C(=O)OCC)nc4ccc1c3cc(C(=O)NCc2c
    cc(C(=O)O)cc2)nn3C    		 4-{[({5-[2-(ethoxycarbonyl)-1H-indol-5-yl]-1-methyl-1H-pyrazol-3-yl}carbonyl)amino]methyl}benzoic acid
    5916
    4UG
    ZINC000263620898    		 0 C9 H15 N3 O2 InChI=1S/C9H15N3O2/c10-5-
    8(13)7(11)4-6-2-1-3-12-9(
    6)14/h6-8,13H,1-4,11H2,(H
    ,12,14)/t6-,7-,8-/m0/s1;
    POGZGLVXTKFCJL-FXQIFTODSA-N    		 N[C@@H](C[C@@H]1CCCNC1=O)[C@@H](O)C#N; C
    1C[C@H](C(=O)NC1)C[C@@H]([C@H](C#N)O)N;
    N[CH](C[CH]1CCCNC1=O)[CH](O)C#N; C1CC(C(
    =O)NC1)CC(C(C#N)O)N    		 (2~{R},3~{S})-3-azanyl-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepiperidin-3-yl]butanenitrile
    5917
    4UH    		 2 C47 H73 N O17 InChI=1S/C47H73NO17/c1-27
    -17-15-13-11-9-7-5-6-8-10
    -12-14-16-18-34(64-46-44(
    58)41(48)43(57)30(4)63-46
    )24-38-40(45(59)60)37(54)
    26-47(61,65-38)25-33(51)2
    2-36(53)35(52)20-19-31(49
    )21-32(50)23-39(55)62-29(
    3)28(2)42(27)56/h5-18,27-
    38,40-44,46,49-54,56-58,6
    1H,19-26,48H2,1-4H3,(H,59
    ,60)/b6-5+,9-7+,10-8+,13-
    11+,14-12+,17-15+,18-16+/
    t27-,28-,29-,30+,31+,32+,
    33-,34-,35+,36+,37-,38-,4
    0+,41-,42+,43+,44-,46-,47
    +/m0/s1;
    APKFDSVGJQXUKY-INPOYWNPSA-N    		 C[C@H]1O[C@@H](O[C@@H]/2C[C@@H]3O[C@](O)
    (C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)
    C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](
    O)[C@@H](C)\C=C\C=C\C=C\C=C\C=C\C=C\C=C/
    2)C[C@H](O)[C@H]3C(O)=O)[C@@H](O)[C@@H](
    N)[C@@H]1O; O=C(O)C1C(O)CC2(O)CC(O)CC(O)
    C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)C=
    CC=CC=CC=CC=CC=CC=CC(OC3OC(C)C(O)C(N)C3O
    )CC1O2; C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/
    C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)
    (C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(
    =O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)
    O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@
    H](O3)C)O)N)O; C[CH]1O[CH](O[CH]2C[CH]3O
    [C](O)(C[CH](O)C[CH](O)[CH](O)CC[CH](O)C
    [CH](O)CC(=O)O[CH](C)[CH](C)[CH](O)[CH](
    C)C=CC=CC=CC=CC=CC=CC=C2)C[CH](O)[CH]3C(
    O)=O)[CH](O)[CH](N)[CH]1O; CC1C=CC=CC=CC
    =CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(C
    C(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)
    O)OC3C(C(C(C(O3)C)O)N)O    		 Amphotericin B;
    (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
    5918
    4UI    		 1 C22 H17 F N2 O2 S2 InChI=1S/C22H17FN2O2S2/c2
    3-14-6-8-17-16(10-14)21-1
    8(11-20(29-21)13-4-2-1-3-
    5-13)25(17)12-15-7-9-19(2
    8-15)22(26)24-27/h1-10,20
    ,27H,11-12H2,(H,24,26)/t2
    0-/m1/s1;
    IGIBSWIQIIJZKL-HXUWFJFHSA-N    		 c1ccc(cc1)C2Cc3c(c4cc(ccc4n3Cc5ccc(s5)C(
    =O)NO)F)S2; c1ccc(cc1)[C@H]2Cc3c(c4cc(cc
    c4n3Cc5ccc(s5)C(=O)NO)F)S2; ONC(=O)c1sc(
    Cn2c3C[C@@H](Sc3c4cc(F)ccc24)c5ccccc5)cc
    1; ONC(=O)c1sc(Cn2c3C[CH](Sc3c4cc(F)ccc2
    4)c5ccccc5)cc1    		 5-[[(2R)-7-fluoranyl-2-phenyl-2,3-dihydrothieno[3,2-b]indol-4-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide
    5919
    4UJ
    CHEMBL1396383
    ZINC000018095876    		 1 C16 H11 Cl N2 O S InChI=1S/C16H11ClN2OS/c17
    -13-9-5-4-8-12(13)15(20)1
    9-16-18-14(10-21-16)11-6-
    2-1-3-7-11/h1-10H,(H,18,1
    9,20);
    FXJFKYBQUTVGOL-UHFFFAOYSA-N    		 Clc1ccccc1C(=O)Nc2scc(n2)c3ccccc3; c1ccc
    (cc1)c2csc(n2)NC(=O)c3ccccc3Cl; c3cc(Cl)
    c(C(Nc1scc(n1)c2ccccc2)=O)cc3    		 2-chloro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
    5920
    4UK
    CHEMBL3758953
    ZINC000584905170    		 1 C22 H21 Cl F2 N4 O2 InChI=1S/C22H21ClF2N4O2/c
    1-12(2)20(30)26-10-13-3-8
    -16(19(24)25)17(9-13)21(3
    1)29-22-27-11-18(28-22)14
    -4-6-15(23)7-5-14/h3-9,11
    -12,19H,10H2,1-2H3,(H,26,
    30)(H2,27,28,29,31);
    WMRBMFOTNQIZHQ-UHFFFAOYSA-N    		 CC(C)C(=O)NCc1ccc(c(c1)C(=O)Nc2[nH]cc(n2
    )c3ccc(cc3)Cl)C(F)F; CC(C)C(=O)NCc1ccc(C
    (F)F)c(c1)C(=O)Nc2[nH]cc(n2)c3ccc(Cl)cc3
    ; O=C(NCc1ccc(C(F)F)c(c1)C(=O)Nc3ncc(c2c
    cc(cc2)Cl)n3)C(C)C    		 N-[4-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}benzamide
    5921
    4UL
    CHEMBL3342693
    ZINC000147940527    		 1 C23 H22 F5 N5 O2 InChI=1S/C23H22F5N5O2/c1-
    11(2)20(34)30-10-13-8-16(
    18(19(24)25)29-9-13)21(35
    )33-22-31-12(3)17(32-22)1
    4-4-6-15(7-5-14)23(26,27)
    28/h4-9,11,19H,10H2,1-3H3
    ,(H,30,34)(H2,31,32,33,35
    );
    BZYSILFNUIGABU-UHFFFAOYSA-N    		 Cc1c(nc([nH]1)NC(=O)c2cc(cnc2C(F)F)CNC(=
    O)C(C)C)c3ccc(cc3)C(F)(F)F; CC(C)C(=O)NC
    c1cnc(C(F)F)c(c1)C(=O)Nc2[nH]c(C)c(n2)c3
    ccc(cc3)C(F)(F)F; O=C(NCc1cnc(C(F)F)c(c1
    )C(=O)Nc3nc(C)c(c2ccc(cc2)C(F)(F)F)n3)C(
    C)C    		 2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}-N-{5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}pyridine-3-carboxamide
    5922
    4UM
    CHEMBL1939862
    ZINC000045287075    		 2 C12 H12 N2 O3 InChI=1S/C12H12N2O3/c1-2-
    17-12(16)10-6-8-5-7(11(13
    )15)3-4-9(8)14-10/h3-6,14
    H,2H2,1H3,(H2,13,15);
    HNSDWMLOQWSYEZ-UHFFFAOYSA-N    		 CCOC(=O)c1[nH]c2ccc(cc2c1)C(N)=O; CCOC(=
    O)c1cc2cc(ccc2[nH]1)C(=O)N; C(=O)(OCC)c1
    cc2c(n1)ccc(C(N)=O)c2    		 ethyl 5-carbamoyl-1H-indole-2-carboxylate
    5923
    4UN
    DB07127
    ZINC000016052092    		 1 C21 H21 N5 O5 S InChI=1S/C21H21N5O5S/c1-1
    4-22-19(24-30-14)21(20-23
    -15(2)31-25-20,12-16-6-4-
    3-5-7-16)13-17-8-10-18(11
    -9-17)26-32(27,28)29/h3-1
    1,26H,12-13H2,1-2H3,(H,27
    ,28,29);
    SXDBFKLPNPUPRI-UHFFFAOYSA-N    		 Cc1onc(n1)C(Cc2ccccc2)(Cc3ccc(N[S](O)(=O
    )=O)cc3)c4noc(C)n4; Cc1nc(no1)C(Cc2ccccc
    2)(Cc3ccc(cc3)NS(=O)(=O)O)c4nc(on4)C; O=
    S(=O)(O)Nc1ccc(cc1)CC(c2nc(on2)C)(c3nc(o
    n3)C)Cc4ccccc4    		 {4-[2,2-BIS(5-METHYL-1,2,4-OXADIAZOL-3-YL)-3-PHENYLPROPYL]PHENYL}SULFAMIC ACID
    5924
    4UO
    CHEMBL402439
    ZINC000001561970    		 12 C10 H12 N4 O6 InChI=1S/C10H12N4O6/c15-1
    -3-5(16)6(17)9(20-3)14-2-
    11-4-7(14)12-10(19)13-8(4
    )18/h2-3,5-6,9,15-17H,1H2
    ,(H2,12,13,18,19)/t3-,5-,
    6-,9-/m1/s1;
    UBORTCNDUKBEOP-UUOKFMHZSA-N    		 c1nc2c(n1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O;
    O=C1NC(=O)Nc2c1ncn2C3C(C(C(O3)CO)O)O; c1
    nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O
    )O)NC(=O)NC2=O; OC[C@H]1O[C@H]([C@H](O)[
    C@@H]1O)n2cnc3C(=O)NC(=O)Nc23; OC[CH]1O[
    CH]([CH](O)[CH]1O)n2cnc3C(=O)NC(=O)Nc23    		 2,3-dihydroxanthosine;
    Xanthosine
    5925
    4UP
    ZINC000043023624    		 1 C19 H16 N2 O InChI=1S/C19H16N2O/c20-19
    (21)16-9-7-13-10-15(8-6-1
    4(13)11-16)18-17(22-18)12
    -4-2-1-3-5-12/h1-11,17-18
    H,(H3,20,21)/t17-,18-/m0/
    s1;
    RZYGGGSOUBZFKW-ROUUACIJSA-N    		 NC(=N)c1ccc2cc(ccc2c1)[C@@H]3O[C@H]3c4cc
    ccc4; [H]/N=C(/c1ccc2cc(ccc2c1)[C@H]3[C@
    @H](O3)c4ccccc4)\N; NC(=N)c1ccc2cc(ccc2c
    1)[CH]3O[CH]3c4ccccc4; c1ccc(cc1)C2C(O2)
    c3ccc4cc(ccc4c3)C(=N)N; [N@H]=C(N)c2ccc1
    cc(ccc1c2)C4OC4c3ccccc3    		 6-[(2S,3S)-3-phenyloxiran-2-yl]naphthalene-2-carboximidamide
    5926
    4UQ
    CHEMBL3622202
    ZINC000143898151    		 2 C33 H40 N6 O4 InChI=1S/C33H40N6O4/c1-33
    (2,3)24-10-6-22(7-11-24)3
    1(41)36-26-5-4-16-39(21-2
    6)28-15-14-27(29(34)40)30
    (37-28)35-25-12-8-23(9-13
    -25)32(42)38-17-19-43-20-
    18-38/h6-15,26H,4-5,16-21
    H2,1-3H3,(H2,34,40)(H,35,
    37)(H,36,41)/t26-/m1/s1;
    HIYRPMYMGBHLMP-AREMUKBSSA-N    		 CC(C)(C)c1ccc(cc1)C(=O)N[C@@H]2CCCN(C2)c
    3ccc(C(N)=O)c(Nc4ccc(cc4)C(=O)N5CCOCC5)n
    3; c1(ccc(cc1)Nc4nc(N2CC(CCC2)NC(c3ccc(c
    c3)C(C)(C)C)=O)ccc4C(N)=O)C(=O)N5CCOCC5;
    CC(C)(C)c1ccc(cc1)C(=O)NC2CCCN(C2)c3ccc
    (c(n3)Nc4ccc(cc4)C(=O)N5CCOCC5)C(=O)N; C
    C(C)(C)c1ccc(cc1)C(=O)N[C@@H]2CCCN(C2)c3
    ccc(c(n3)Nc4ccc(cc4)C(=O)N5CCOCC5)C(=O)N
    ; CC(C)(C)c1ccc(cc1)C(=O)N[CH]2CCCN(C2)c
    3ccc(C(N)=O)c(Nc4ccc(cc4)C(=O)N5CCOCC5)n
    3    		 6-{(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl}-2-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}pyridine-3-carboxamide
    5927
    4UR
    CHEMBL4449197
    ZINC000263620397    		 24 C20 H24 N10 O13 P2 InChI=1S/C20H24N10O13P2/c
    21-14-8-15(24-3-23-14)29(
    4-25-8)19-13-10(31)6(40-1
    9)1-38-44(34,35)42-12-7(2
    -39-45(36,37)43-13)41-18(
    11(12)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;
    FAFONCPHZLORMH-INFSMZHSSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@
    H](O3)COP(=O)(O[C@@H]5[C@@H](COP(=O)(O4)
    O)O[C@H]([C@@H]5O)n6cnc7c6N=C(NC7=O)N)O)
    O)N; c1nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(=O
    )(OC5C(COP(=O)(O4)O)OC(C5O)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](CO[P](O)(=O)O[C@H]4[C@H]3O)O[C@H]5n
    6cnc7c(N)ncnc67; C45C(C(OP(OCC3C(C(C(n2c
    1N=C(N)NC(c1nc2)=O)O3)O)OP(OC4)(=O)O)(O)
    =O)C(O5)n6c7c(nc6)c(ncn7)N)O; NC1=Nc2n(c
    nc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]5
    [CH](O)[CH](CO[P](O)(=O)O[CH]4[CH]3O)O[C
    H]5n6cnc7c(N)ncnc67    		 3'2'-cGAMP;
    2-amino-9-[(2S,5R,7R,8R,10R,12aR,14R,15R,15aS,16R)-7-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxy-2,10-dioxidooctahydro-12H-5,8-methanofuro[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecin-14-yl]-1,9-dihydro-6H-purin-6-one
    5928
    4US
    CHEMBL3621503
    ZINC000263621274    		 1 C25 H23 Cl N4 O2 InChI=1S/C25H23ClN4O2/c1-
    29-10-12-30(13-11-29)25(3
    2)15-6-7-18-21(14-15)28-2
    3-19(24(27)31)9-8-17(22(1
    8)23)16-4-2-3-5-20(16)26/
    h2-9,14,28H,10-13H2,1H3,(
    H2,27,31);
    YICBVOVZLQDBBM-UHFFFAOYSA-N    		 c2cc(C(=O)N1CCN(CC1)C)cc3nc5c(c23)c(c4c(
    cccc4)Cl)ccc5C(=O)N; CN1CCN(CC1)C(=O)c2c
    cc3c(c2)[nH]c4c3c(ccc4C(=O)N)c5ccccc5Cl;
    CN1CCN(CC1)C(=O)c2ccc3c([nH]c4c(ccc(c5c
    cccc5Cl)c34)C(N)=O)c2    		 4-(2-chlorophenyl)-7-[(4-methylpiperazin-1-yl)carbonyl]-9H-carbazole-1-carboxamide
    5929
    4UT
    CHEMBL4063676
    ZINC000230586389    		 2 C27 H29 N5 O2 InChI=1S/C27H29N5O2/c1-3-
    31-13-15-32(16-14-31)22-1
    0-7-19(8-11-22)27(33)28-2
    6-24-12-9-21(18-25(24)29-
    30-26)20-5-4-6-23(17-20)3
    4-2/h4-12,17-18H,3,13-16H
    2,1-2H3,(H2,28,29,30,33);
    LDEZCHXBGZHBFD-UHFFFAOYSA-N    		 CCN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4ccc(cc4n
    [nH]3)c5cccc(c5)OC; CCN1CCN(CC1)c2ccc(cc
    2)C(=O)Nc3[nH]nc4cc(ccc34)c5cccc(OC)c5;
    c2(ccc(N1CCN(CC)CC1)cc2)C(=O)Nc3nnc5c3cc
    c(c4cccc(c4)OC)c5    		 4-(4-ethylpiperazin-1-yl)-N-[6-(3-methoxyphenyl)-2H-indazol-3-yl]benzamide
    5930
    4UU
    ZINC000584905135    		 1 C19 H20 N5 O9 P InChI=1S/C19H20N5O9P/c20-
    17-14-18(22-8-21-17)24(9-
    23-14)19-16(28)15(27)12(3
    2-19)7-31-34(29,30)33-13(
    26)6-3-10-1-4-11(25)5-2-1
    0/h1-4,6,8-9,12,15-16,19,
    27-28H,5,7H2,(H,29,30)(H2
    ,20,21,22)/b6-3+/t12-,15-
    ,16-,19-/m1/s1;
    LAVNRUWSPLMSNH-PFQVGCJCSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COP(=O)(O)OC(=O)/C=C/C4=CCC(=O)C=
    C4)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[
    P](O)(=O)OC(=O)C=CC4=CCC(=O)C=C4)[CH](O)
    [CH]3O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP
    (=O)(O)OC(=O)C=CC4=CCC(=O)C=C4)O)O)N; Nc
    1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)
    OC(=O)/C=C/C4=CCC(=O)C=C4)[C@@H](O)[C@H]
    3O; c4nc3n(C2C(C(C(COP(OC(=O)[C@H]=CC1=C
    CC(C=C1)=O)(O)=O)O2)O)O)cnc3c(n4)N    		 5'-O-[(R)-hydroxy{[(2E)-3-(4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}phosphoryl]adenosine
    5931
    4UV
    ZINC000584905159    		 1 C19 H18 N5 O10 P InChI=1S/C19H18N5O10P/c20
    -17-14-18(22-7-21-17)24(8
    -23-14)19-16(29)15(28)12(
    33-19)6-32-35(30,31)34-13
    (27)4-2-9-1-3-10(25)11(26
    )5-9/h1-5,7-8,12,15-16,19
    ,28-29H,6H2,(H,30,31)(H2,
    20,21,22)/b4-2+/t12-,15-,
    16-,19-/m1/s1;
    SRUDBSRTEMWJHC-LNTBVICDSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=
    O)OC(=O)/C=C/C4=CC(=O)C(=O)C=C4)[C@@H](O
    )[C@H]3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]
    ([C@@H]([C@H](O3)COP(=O)(O)OC(=O)/C=C/C4
    =CC(=O)C(=O)C=C4)O)O)N; Nc1ncnc2n(cnc12)
    [CH]3O[CH](CO[P](O)(=O)OC(=O)C=CC4=CC(=O
    )C(=O)C=C4)[CH](O)[CH]3O; OP(OC([C@H]=CC
    =1C=CC(=O)C(C=1)=O)=O)(OCC2C(C(C(O2)n3cn
    c4c3ncnc4N)O)O)=O; c1nc(c2c(n1)n(cn2)C3C
    (C(C(O3)COP(=O)(O)OC(=O)C=CC4=CC(=O)C(=O
    )C=C4)O)O)N    		 5'-O-[(R)-{[(2E)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}(hydroxy)phosphoryl]adenosine
    5932
    4UW
    ZINC000584905116    		 3 C20 H22 N5 O10 P InChI=1S/C20H22N5O10P/c1-
    32-12-6-10(2-4-11(12)26)3
    -5-14(27)35-36(30,31)33-7
    -13-16(28)17(29)20(34-13)
    25-9-24-15-18(21)22-8-23-
    19(15)25/h2-3,5-6,8-9,13,
    16-17,20,28-29H,4,7H2,1H3
    ,(H,30,31)(H2,21,22,23)/b
    5-3+/t13-,16-,17-,20-/m1/
    s1;
    DTAKVQMQJSRZPC-NLGGRGNSSA-N    		 COC1=CC(=CCC1=O)/C=C/C(=O)OP(=O)(O)OC[C@
    @H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N
    )O)O; n2c(c1ncn(c1nc2)C4OC(COP(=O)(OC([C
    @H]=CC3=CCC(=O)C(OC)=C3)=O)O)C(C4O)O)N;
    COC1=CC(=CCC1=O)\C=C\C(=O)O[P](O)(=O)OC[
    C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)n
    cnc34; COC1=CC(=CCC1=O)C=CC(=O)OP(=O)(O)
    OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O; COC1=CC
    (=CCC1=O)C=CC(=O)O[P](O)(=O)OC[CH]2O[CH]
    ([CH](O)[CH]2O)n3cnc4c(N)ncnc34    		 5'-O-[(R)-hydroxy{[(2E)-3-(5-methoxy-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}phosphoryl]adenosine
    5933
    4UX
    CHEMBL3605644
    ZINC000263621353    		 2 C28 H40 N4 O7 S InChI=1S/C28H40N4O7S/c1-1
    8(2)14-32(40(35,36)21-11-
    9-20(29)10-12-21)15-24(33
    )22(13-19-7-5-4-6-8-19)31
    -28(34)39-25-17-38-27-26(
    25)23(30-3)16-37-27/h4-12
    ,18,22-27,30,33H,13-17,29
    H2,1-3H3,(H,31,34)/t22-,2
    3-,24+,25-,26-,27+/m0/s1;
    ZQJLVCKJQHWULH-HNXVLALESA-N    		 CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C
    @H]2CO[C@@H]3[C@H]2[C@H](CO3)NC)O)S(=O)(
    =O)c4ccc(cc4)N; Nc1ccc(cc1)S(=O)(N(CC(C(
    Cc2ccccc2)NC(=O)OC4C3C(COC3OC4)NC)O)CC(C
    )C)=O; CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2C
    OC3C2C(CO3)NC)O)S(=O)(=O)c4ccc(cc4)N; CN
    [C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3
    ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4cc
    c(N)cc4)[C@H]12; CN[CH]1CO[CH]2OC[CH](OC
    (=O)N[CH](Cc3ccccc3)[CH](O)CN(CC(C)C)[S]
    (=O)(=O)c4ccc(N)cc4)[CH]12    		 (3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
    5934
    4UY
    CHEMBL3605643
    ZINC000263620994    		 4 C29 H41 N3 O8 S InChI=1S/C29H41N3O8S/c1-1
    9(2)15-32(41(35,36)22-12-
    10-21(37-4)11-13-22)16-25
    (33)23(14-20-8-6-5-7-9-20
    )31-29(34)40-26-18-39-28-
    27(26)24(30-3)17-38-28/h5
    -13,19,23-28,30,33H,14-18
    H2,1-4H3,(H,31,34)/t23-,2
    4-,25+,26-,27-,28+/m0/s1;
    RTQZESJLDDKIAO-HJCZHRQASA-N    		 CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C
    @H]2CO[C@@H]3[C@H]2[C@H](CO3)NC)O)S(=O)(
    =O)c4ccc(cc4)OC; CN[C@H]1CO[C@@H]2OC[C@H
    ](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(
    C)C)[S](=O)(=O)c4ccc(OC)cc4)[C@H]12; c1(
    ccc(cc1)S(=O)(N(CC(C)C)CC(O)C(NC(OC2COC3
    OCC(C23)NC)=O)Cc4ccccc4)=O)OC; CC(C)CN(C
    C(C(Cc1ccccc1)NC(=O)OC2COC3C2C(CO3)NC)O)
    S(=O)(=O)c4ccc(cc4)OC; CN[CH]1CO[CH]2OC[
    CH](OC(=O)N[CH](Cc3ccccc3)[CH](O)CN(CC(C
    )C)[S](=O)(=O)c4ccc(OC)cc4)[CH]12    		 (3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
    5935
    4UZ
    ZINC000022053916    		 5 C14 H19 N O7 InChI=1S/C14H19NO7/c16-6-
    9-11(17)12(18)10(13(19)22
    -9)15-14(20)21-7-8-4-2-1-
    3-5-8/h1-5,9-13,16-19H,6-
    7H2,(H,15,20)/t9-,10-,11-
    ,12-,13-/m1/s1;
    FRTOTMQAWIIMKK-SYLRKERUSA-N    		 c1ccc(cc1)COC(=O)N[C@@H]2[C@H]([C@@H]([C
    @H](O[C@H]2O)CO)O)O; c1ccc(cc1)COC(=O)NC
    2C(C(C(OC2O)CO)O)O; C2(O)C(NC(OCc1ccccc1
    )=O)C(OC(C2O)CO)O; OC[CH]1O[CH](O)[CH](N
    C(=O)OCc2ccccc2)[CH](O)[CH]1O; OC[C@H]1O
    [C@@H](O)[C@H](NC(=O)OCc2ccccc2)[C@@H](O
    )[C@@H]1O    		 2-{[(benzyloxy)carbonyl]amino}-2-deoxy-beta-D-glucopyranose;
    N-[(benzyloxy)carbonyl]-beta-D-glucosamine;
    2-{[(benzyloxy)carbonyl]amino}-2-deoxy-beta-D-glucose;
    2-{[(benzyloxy)carbonyl]amino}-2-deoxy-D-glucose;
    2-{[(benzyloxy)carbonyl]amino}-2-deoxy-glucose
    5936
    4V0
    ZINC000584905162    		 0 C9 H12 N2 O2 InChI=1S/C9H12N2O2/c10-8(
    9(12)13)6-7-2-1-4-11-5-3-
    7/h2-5,8H,1,6,10H2,(H,12,
    13)/t8-/m0/s1;
    UDFHRGHCEQBZDX-QMMMGPOBSA-N    		 N[C@@H](CC1=CCC=NC=C1)C(O)=O; N[CH](CC1=
    CCC=NC=C1)C(O)=O; NC(C(=O)O)CC1=CCC=NC=C
    1; C1C=C(C=CN=C1)CC(C(=O)O)N; C1C=C(C=CN
    =C1)C[C@@H](C(=O)O)N    		 3-(3H-azepin-5-yl)-L-alanine
    5937
    4V1
    CHEMBL4077274
    ZINC000584905153    		 1 C18 H19 N3 O2 S InChI=1S/C18H19N3O2S/c1-9
    -6-11(7-10(2)15(9)22)16-1
    9-17(23)14-12-4-5-21(3)8-
    13(12)24-18(14)20-16/h6-7
    ,22H,4-5,8H2,1-3H3,(H,19,
    20,23);
    PXJZRFLBUBYEPV-UHFFFAOYSA-N    		 Cc1cc(cc(c1O)C)C2=Nc3c(c4c(s3)CN(CC4)C)C
    (=O)N2; CN1CCc2c(C1)sc3N=C(NC(=O)c23)c4c
    c(C)c(O)c(C)c4; N=1c3c(C(NC=1c2cc(C)c(O)
    c(C)c2)=O)c4c(s3)CN(CC4)C    		 2-(4-hydroxy-3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
    5938
    4V2
    CHEMBL595356
    ZINC000001605604    		 2 C8 H6 N2 O2 S InChI=1S/C8H6N2O2S/c11-6-
    3-1-2-5(4-6)7-9-10-8(13)1
    2-7/h1-4,11H,(H,10,13);
    CNOGHDSTUCQSOV-UHFFFAOYSA-N    		 c1cc(cc(c1)O)c2nnc(o2)S; Sc1nnc(o1)c2cc(
    O)ccc2; Oc1cccc(c1)c2oc(S)nn2    		 3-(5-MERCAPTO-1,3,4-OXADIAZOL-2-YL)-PHENOL
    5939
    4V3
    ZINC000263620223    		 2 C16 H19 N O9 S InChI=1S/C16H19NO9S/c18-6
    -10-13(19)14(20)12(15(21)
    26-10)17-16(22)25-7-9-5-8
    -3-1-2-4-11(8)27(9,23)24/
    h1-5,10,12-15,18-21H,6-7H
    2,(H,17,22)/t10-,12-,13-,
    14-,15-/m1/s1;
    ACIPDYFLRJNHEW-DIAXPKBXSA-N    		 OC[CH]1O[CH](O)[CH](NC(=O)OCC2=Cc3ccccc3
    [S]2(=O)=O)[CH](O)[CH]1O; c1ccc2c(c1)C=C
    (S2(=O)=O)COC(=O)NC3C(C(C(OC3O)CO)O)O; c
    1ccc2c(c1)C=C(S2(=O)=O)COC(=O)N[C@@H]3[C
    @H]([C@@H]([C@H](O[C@H]3O)CO)O)O; OC[C@H
    ]1O[C@@H](O)[C@H](NC(=O)OCC2=Cc3ccccc3[S
    ]2(=O)=O)[C@@H](O)[C@@H]1O; C(O)C1OC(C(C
    (C1O)O)NC(=O)OCC3=Cc2c(cccc2)S3(=O)=O)O    		 2-deoxy-2-({[(1,1-dioxido-1-benzothiophen-2-yl)methoxy]carbonyl}amino)-beta-D-glucopyranose
    5940
    4V4
    CHEMBL3586656
    ZINC000261137293    		 6 C18 H26 N4 InChI=1S/C18H26N4/c1-14-1
    1-16(21-18(19)12-14)8-7-1
    5-5-4-6-17(13-15)22(3)10-
    9-20-2/h4-6,11-13,20H,7-1
    0H2,1-3H3,(H2,19,21);
    MIKRWQRFDGLBCF-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCc2cccc(c2)N(C)CCNC; CNCC
    N(C)c1cccc(CCc2cc(C)cc(N)n2)c1    		 N1-(3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)phenyl)-N1,N2-dimethylethane-1,2-diamine
    5941
    4V5
    ZINC000230586546    		 4 C15 H21 N O7 InChI=1S/C15H21NO7/c17-7-
    10-13(20)14(21)12(15(22)2
    3-10)16-11(19)6-3-8-1-4-9
    (18)5-2-8/h1-2,4-5,10,12-
    15,17-18,20-22H,3,6-7H2,(
    H,16,19)/t10-,12-,13-,14-
    ,15+/m1/s1;
    WKSQEORRFJBWEH-GZENYHORSA-N    		 c1cc(ccc1CCC(=O)NC2C(C(C(OC2O)CO)O)O)O;
    c2cc(CCC(NC1C(C(C(OC1O)CO)O)O)=O)ccc2O;
    OC[C@H]1O[C@H](O)[C@H](NC(=O)CCc2ccc(O)c
    c2)[C@@H](O)[C@@H]1O; OC[CH]1O[CH](O)[CH
    ](NC(=O)CCc2ccc(O)cc2)[CH](O)[CH]1O; c1c
    c(ccc1CCC(=O)N[C@@H]2[C@H]([C@@H]([C@H](
    O[C@@H]2O)CO)O)O)O    		 2-deoxy-2-{[3-(4-hydroxyphenyl)propanoyl]amino}-alpha-D-glucopyranose;
    N-[3-(4-hydroxyphenyl)propanoyl]-alpha-D-glucosamine;
    2-deoxy-2-{[3-(4-hydroxyphenyl)propanoyl]amino}-alpha-D-glucose;
    2-deoxy-2-{[3-(4-hydroxyphenyl)propanoyl]amino}-D-glucose;
    2-deoxy-2-{[3-(4-hydroxyphenyl)propanoyl]amino}-glucose
    5942
    4V6
    ZINC000263620647    		 4 C10 H13 Cl N2 O2 S InChI=1S/C10H13ClN2O2S/c1
    -7-12(2)9-5-4-8(11)6-10(9
    )16(14,15)13(7)3/h4-7H,1-
    3H3/t7-/m1/s1;
    KKDTTWULFNGREK-SSDOTTSWSA-N    		 c2c1S(N(C(C)N(c1ccc2Cl)C)C)(=O)=O; C[C@@
    H]1N(c2ccc(cc2S(=O)(=O)N1C)Cl)C; CC1N(c2
    ccc(cc2S(=O)(=O)N1C)Cl)C; C[C@@H]1N(C)c2
    ccc(Cl)cc2[S](=O)(=O)N1C; C[CH]1N(C)c2cc
    c(Cl)cc2[S](=O)(=O)N1C    		 (3R)-7-chloro-2,3,4-trimethyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide;
    BPAM-321
    5943
    4V7
    CHEMBL3986523
    ZINC000584905124    		 2 C23 H27 F2 N7 O2 InChI=1S/C23H27F2N7O2/c24
    -13-8-16-19(18(12-33)30-2
    0(16)26-10-13)22-27-11-17
    (25)21(31-22)28-14-4-3-5-
    15(9-14)29-23(34)32-6-1-2
    -7-32/h8,10-11,14-15,33H,
    1-7,9,12H2,(H,26,30)(H,29
    ,34)(H,27,28,31)/t14-,15+
    /m0/s1;
    GNSZLKHAOIWBEM-LSDHHAIUSA-N    		 OCc1[nH]c2ncc(F)cc2c1c3ncc(F)c(N[CH]4CCC
    [CH](C4)NC(=O)N5CCCC5)n3; n1c2c(cc(F)c1)
    c(c(n2)CO)c3nc(c(F)cn3)NC4CCCC(C4)NC(N5C
    CCC5)=O; c1c(cnc2c1c(c([nH]2)CO)c3ncc(c(
    n3)NC4CCCC(C4)NC(=O)N5CCCC5)F)F; OCc1[nH
    ]c2ncc(F)cc2c1c3ncc(F)c(N[C@H]4CCC[C@H](
    C4)NC(=O)N5CCCC5)n3; c1c(cnc2c1c(c([nH]2
    )CO)c3ncc(c(n3)N[C@H]4CCC[C@H](C4)NC(=O)
    N5CCCC5)F)F    		 N-[(1R,3S)-3-({5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl}amino)cyclohexyl]pyrrolidine-1-carboxamide
    5944
    4V8
    CHEMBL3604847
    ZINC000263620553    		 1 C23 H21 N5 O InChI=1S/C23H21N5O/c29-22
    -14-19(8-12-28(22)15-17-4
    -2-1-3-5-17)27-13-9-21-20
    (16-27)23(26-25-21)18-6-1
    0-24-11-7-18/h1-8,10-12,1
    4H,9,13,15-16H2,(H,25,26);
    IKCMXTMBGDOSIP-UHFFFAOYSA-N    		 c1ccc(cc1)CN2C=CC(=CC2=O)N3CCc4c(c([nH]n
    4)c5ccncc5)C3; c5(c1ccncc1)c4CN(C=2C=CN(
    C(C=2)=O)Cc3ccccc3)CCc4nn5; O=C1C=C(C=CN
    1Cc2ccccc2)N3CCc4n[nH]c(c5ccncc5)c4C3    		 1-benzyl-4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one
    5945
    4V9
    CHEMBL3604843
    ZINC000263621344    		 1 C17 H15 F N4 InChI=1S/C17H15FN4/c18-13
    -6-4-12(5-7-13)17-14-11-2
    2(10-8-15(14)20-21-17)16-
    3-1-2-9-19-16/h1-7,9H,8,1
    0-11H2,(H,20,21);
    ZJRNBCJAMQCQNC-UHFFFAOYSA-N    		 c1ccnc(c1)N2CCc3c(c([nH]n3)c4ccc(cc4)F)C
    2; Fc1ccc(cc1)c2[nH]nc3CCN(Cc23)c4ccccn4
    ; c1(ccccn1)N4Cc3c(c2ccc(F)cc2)nnc3CC4    		 3-(4-fluorophenyl)-5-(pyridin-2-yl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine
    5946
    4VA    		 4 C19 H23 Cl F N2 O2 InChI=1S/C19H22ClFN2O2/c1
    -3-16(23-12(2)11-17(22)24
    )14-9-10-15(20)19(18(14)2
    1)25-13-7-5-4-6-8-13/h4-1
    0,12,16,23H,3,11H2,1-2H3,
    (H2,22,24)/p+1/t12-,16+/m
    0/s1;
    DXPCUPMRYIXTFI-BLLLJJGKSA-O    		 CCC(c1ccc(c(c1F)Oc2ccccc2)Cl)[NH2+]C(C)C
    C(=O)N; Clc2ccc(c(F)c2Oc1ccccc1)C([NH2+]
    C(C)CC(=O)N)CC; CC[C@@H]([NH2+][C@@H](C)
    CC(N)=O)c1ccc(Cl)c(Oc2ccccc2)c1F; CC[CH]
    ([NH2+][CH](C)CC(N)=O)c1ccc(Cl)c(Oc2cccc
    c2)c1F; CC[C@H](c1ccc(c(c1F)Oc2ccccc2)Cl
    )[NH2+][C@@H](C)CC(=O)N    		 (2S)-4-amino-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium
    5947
    4VB
    CHEMBL3604856
    ZINC000263620240    		 1 C16 H15 N5 O InChI=1S/C16H15N5O/c22-15
    -9-12(3-7-18-15)21-8-4-14
    -13(10-21)16(20-19-14)11-
    1-5-17-6-2-11/h1-3,5-7,9H
    ,4,8,10H2,(H,18,22)(H,19,
    20);
    ALNKCGBLFMOHAW-UHFFFAOYSA-N    		 c4(c1ccncc1)c3CN(C=2C=CNC(C=2)=O)CCc3nn4
    ; O=C1NC=CC(=C1)N2CCc3n[nH]c(c4ccncc4)c3
    C2; c1cnccc1c2c3c(n[nH]2)CCN(C3)C4=CC(=O
    )NC=C4    		 4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one
    5948
    4VC
    CHEMBL1299308
    ZINC000000396461    		 1 C13 H12 Cl N3 O InChI=1S/C13H12ClN3O/c14-
    11-5-1-2-6-12(11)17-13(18
    )16-9-10-4-3-7-15-8-10/h1
    -8H,9H2,(H2,16,17,18);
    BYPMLXJTXCLBOI-UHFFFAOYSA-N    		 Clc1ccccc1NC(=O)NCc2cccnc2; c1(Cl)ccccc1
    NC(NCc2cnccc2)=O; c1ccc(c(c1)NC(=O)NCc2c
    ccnc2)Cl    		 1-(2-chlorophenyl)-3-(pyridin-3-ylmethyl)urea
    5949
    4VD
    CHEMBL3608786
    ZINC000221023286    		 2 C23 H20 F N5 O2 InChI=1S/C23H20FN5O2/c1-1
    5-8-9-16(13-26-23(31)27-1
    8-6-4-5-17(24)12-18)11-19
    (15)28-22(30)20-14-25-21-
    7-2-3-10-29(20)21/h2-12,1
    4H,13H2,1H3,(H,28,30)(H2,
    26,27,31);
    ZPVUIOVIUFJGHO-UHFFFAOYSA-N    		 Cc2ccc(CNC(=O)Nc1cccc(c1)F)cc2NC(=O)c4n3
    c(cccc3)nc4; Cc1ccc(CNC(=O)Nc2cccc(F)c2)
    cc1NC(=O)c3cnc4ccccn34; Cc1ccc(cc1NC(=O)
    c2cnc3n2cccc3)CNC(=O)Nc4cccc(c4)F    		 N-[5-({[(3-fluorophenyl)carbamoyl]amino}methyl)-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide
    5950
    4VE
    CHEMBL3608791
    ZINC000220945800    		 1 C24 H20 F N5 O2 InChI=1S/C24H20FN5O2/c1-1
    4-6-7-16(15(2)27-24-29-19
    -12-17(25)8-9-21(19)32-24
    )11-18(14)28-23(31)20-13-
    26-22-5-3-4-10-30(20)22/h
    3-13,15H,1-2H3,(H,27,29)(
    H,28,31)/t15-/m0/s1;
    YLTBELFOTTYXRF-HNNXBMFYSA-N    		 C[CH](Nc1oc2ccc(F)cc2n1)c3ccc(C)c(NC(=O)
    c4cnc5ccccn45)c3; Cc1ccc(cc1NC(=O)c2cnc3
    n2cccc3)C(C)Nc4nc5cc(ccc5o4)F; C[C@H](Nc
    1oc2ccc(F)cc2n1)c3ccc(C)c(NC(=O)c4cnc5cc
    ccn45)c3; CC(Nc1oc2c(n1)cc(cc2)F)c5ccc(C
    )c(NC(=O)c4n3c(cccc3)nc4)c5; Cc1ccc(cc1N
    C(=O)c2cnc3n2cccc3)[C@H](C)Nc4nc5cc(ccc5
    o4)F    		 N-(5-{(1S)-1-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl}-2-methylphenyl)imidazo[1,2-a]pyridine-3-carboxamide
    5951
    4VF
    CHEMBL3608591
    ZINC000263620888    		 1 C24 H26 Cl N5 O3 InChI=1S/C24H26ClN5O3/c25
    -18-3-1-2-16(12-18)22(15-
    31)30-9-8-29-14-17(13-21(
    29)23(30)32)20-4-7-26-24(
    28-20)27-19-5-10-33-11-6-
    19/h1-4,7,12-14,19,22,31H
    ,5-6,8-11,15H2,(H,26,27,2
    8)/t22-/m1/s1;
    PJPXAFCTLKCTJP-JOCHJYFZSA-N    		 OC[CH](N1CCn2cc(cc2C1=O)c3ccnc(NC4CCOCC4
    )n3)c5cccc(Cl)c5; c1cc(cc(c1)Cl)[C@@H](C
    O)N2CCn3cc(cc3C2=O)c4ccnc(n4)NC5CCOCC5;
    OC[C@@H](N1CCn2cc(cc2C1=O)c3ccnc(NC4CCOC
    C4)n3)c5cccc(Cl)c5; c1cc(cc(c1)Cl)C(CO)N
    2CCn3cc(cc3C2=O)c4ccnc(n4)NC5CCOCC5; c32
    n(CCN(C(CO)c1cc(ccc1)Cl)C2=O)cc(c3)c5nc(
    NC4CCOCC4)ncc5    		 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1(2H)-one
    5952
    4VG
    CHEMBL3608588
    ZINC000263620666    		 1 C25 H28 Cl N5 O3 InChI=1S/C25H28ClN5O3/c26
    -19-4-1-3-17(13-19)23(16-
    32)31-10-2-9-30-15-18(14-
    22(30)24(31)33)21-5-8-27-
    25(29-21)28-20-6-11-34-12
    -7-20/h1,3-5,8,13-15,20,2
    3,32H,2,6-7,9-12,16H2,(H,
    27,28,29)/t23-/m1/s1;
    KQDDJNKQTVYZHY-HSZRJFAPSA-N    		 c1cc(cc(c1)Cl)C(CO)N2CCCn3cc(cc3C2=O)c4c
    cnc(n4)NC5CCOCC5; c1cc(cc(c1)Cl)[C@@H](C
    O)N2CCCn3cc(cc3C2=O)c4ccnc(n4)NC5CCOCC5;
    OC[CH](N1CCCn2cc(cc2C1=O)c3ccnc(NC4CCOC
    C4)n3)c5cccc(Cl)c5; c15n(CCCN(C1=O)C(CO)
    c2cc(ccc2)Cl)cc(c4nc(NC3CCOCC3)ncc4)c5;
    OC[C@@H](N1CCCn2cc(cc2C1=O)c3ccnc(NC4CCO
    CC4)n3)c5cccc(Cl)c5    		 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one
    5953
    4VH    		 4 C30 H38 N6 O10 S InChI=1S/C30H38N6O10S/c37
    -13-11-32-29(44)22(33-24(
    39)17-45-20-4-2-1-3-5-20)
    14-19-15-36(35-34-19)12-1
    0-31-28(43)18-6-8-21(9-7-
    18)47-30-27(42)26(41)25(4
    0)23(16-38)46-30/h1-9,15,
    22-23,25-27,30,37-38,40-4
    2H,10-14,16-17H2,(H,31,43
    )(H,32,44)(H,33,39)/t22-,
    23+,25-,26-,27+,30-/m0/s1;
    ZWUTXWGBJCMJNB-VGSBVMQVSA-N    		 OCCNC(=O)[C@H](Cc1cn(CCNC(=O)c2ccc(S[C@@
    H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2
    )nn1)NC(=O)COc4ccccc4; c1ccc(cc1)OCC(=O)
    N[C@@H](Cc2cn(nn2)CCNC(=O)c3ccc(cc3)S[C@
    H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)
    C(=O)NCCO; c1ccc(cc1)OCC(=O)NC(Cc2cn(nn2
    )CCNC(=O)c3ccc(cc3)SC4C(C(C(C(O4)CO)O)O)
    O)C(=O)NCCO; OCCNC(=O)[CH](Cc1cn(CCNC(=O
    )c2ccc(S[CH]3O[CH](CO)[CH](O)[CH](O)[CH]
    3O)cc2)nn1)NC(=O)COc4ccccc4    		 N-[2-[4-[(2S)-3-(2-hydroxyethylamino)-3-oxidanylidene-2-(2-phenoxyethanoylamino)propyl]-1,2,3-triazol-1-yl]ethyl]-4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-benzamide
    5954
    4VI    		 4 C6 H10 N4 O2 InChI=1S/C6H10N4O2/c7-4(5
    (11)12)2-1-3-10-6(8)9/h1,
    3,7H,2H2,(H,11,12)(H4,8,9
    ,10)/b3-1+,7-4-;
    DTYASQOTNAATQJ-QJBDDWKRSA-N    		 C(C=CNC(=N)N)C(=N)C(=O)O; [H]/N=C(/C/C=C
    /N/C(=N\[H])/N)\C(=O)O; NC(=N)NC=CCC(=N)
    C(O)=O; NC(=N)N/C=C/CC(=N)C(O)=O; N=C(C\
    C=C\NC(=N)N)C(=O)O    		 (2Z,4E)-5-carbamimidamido-2-iminopent-4-enoic acid
    5955
    4VJ
    CHEMBL3608461
    ZINC000263621354    		 1 C25 H28 Cl N5 O3 InChI=1S/C25H28ClN5O3/c26
    -18-4-1-3-16(11-18)23(15-
    32)31-10-2-9-30-14-17(12-
    22(30)24(31)34)21-7-8-27-
    25(29-21)28-19-5-6-20(33)
    13-19/h1,3-4,7-8,11-12,14
    ,19-20,23,32-33H,2,5-6,9-
    10,13,15H2,(H,27,28,29)/t
    19-,20+,23+/m0/s1;
    ZQJZOIMPHMQLOK-MIZPHKNDSA-N    		 c1cc(cc(c1)Cl)[C@@H](CO)N2CCCn3cc(cc3C2=
    O)c4ccnc(n4)N[C@H]5CC[C@H](C5)O; OC[CH](
    N1CCCn2cc(cc2C1=O)c3ccnc(N[CH]4CC[CH](O)
    C4)n3)c5cccc(Cl)c5; c1cc(cc(c1)Cl)C(CO)N
    2CCCn3cc(cc3C2=O)c4ccnc(n4)NC5CCC(C5)O;
    O=C4N(CCCn3cc(c2nc(NC1CCC(C1)O)ncc2)cc34
    )C(CO)c5cc(ccc5)Cl; OC[C@@H](N1CCCn2cc(c
    c2C1=O)c3ccnc(N[C@H]4CC[C@@H](O)C4)n3)c5
    cccc(Cl)c5    		 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-(2-{[(1S,3R)-3-hydroxycyclopentyl]amino}pyrimidin-4-yl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one
    5956
    4VK
    ZINC000584905110    		 1 C20 H19 N O3 S InChI=1S/C20H19NO3S/c22-1
    5-17-5-4-6-19(13-17)18-11
    -9-16(10-12-18)14-21-25(2
    3,24)20-7-2-1-3-8-20/h1-1
    3,21-22H,14-15H2;
    COEMTPKQUSKJIS-UHFFFAOYSA-N    		 c3cc(S(=O)(=O)NCc2ccc(c1cc(ccc1)CO)cc2)c
    cc3; OCc1cccc(c1)c2ccc(CN[S](=O)(=O)c3cc
    ccc3)cc2; c1ccc(cc1)S(=O)(=O)NCc2ccc(cc2
    )c3cccc(c3)CO    		 N-{[3'-(hydroxymethyl)biphenyl-4-yl]methyl}benzenesulfonamide
    5957
    4VL
    ZINC000584905144    		 1 C18 H19 F N2 O3 InChI=1S/C18H19FN2O3/c19-
    16-3-1-12(11-22)9-15(16)1
    4-2-4-17(20-10-14)21-7-5-
    13(6-8-21)18(23)24/h1-4,9
    -10,13,22H,5-8,11H2,(H,23
    ,24);
    OFHIABIZEVXVEE-UHFFFAOYSA-N    		 c3c(F)c(c2ccc(N1CCC(C(O)=O)CC1)nc2)cc(c3
    )CO; OCc1ccc(F)c(c1)c2ccc(nc2)N3CCC(CC3)
    C(O)=O; c1cc(c(cc1CO)c2ccc(nc2)N3CCC(CC3
    )C(=O)O)F    		 1-{5-[2-fluoro-5-(hydroxymethyl)phenyl]pyridin-2-yl}piperidine-4-carboxylic acid
    5958
    4VM
    ZINC000584905130    		 2 C28 H27 F N4 O2 InChI=1S/C28H27FN4O2/c29-
    25-6-3-20(18-34)15-24(25)
    23-5-8-27(31-17-23)33-12-
    9-21(10-13-33)28(35)32-16
    -19-4-7-26-22(14-19)2-1-1
    1-30-26/h1-8,11,14-15,17,
    21,34H,9-10,12-13,16,18H2
    ,(H,32,35);
    JBDGRQUVRNHGJF-UHFFFAOYSA-N    		 c1cc2cc(ccc2nc1)CNC(=O)C3CCN(CC3)c4ccc(c
    n4)c5cc(ccc5F)CO; OCc1ccc(F)c(c1)c2ccc(n
    c2)N3CCC(CC3)C(=O)NCc4ccc5ncccc5c4; c1cc
    nc5c1cc(CNC(C2CCN(CC2)c4ccc(c3c(F)ccc(c3
    )CO)cn4)=O)cc5    		 1-{5-[2-fluoro-5-(hydroxymethyl)phenyl]pyridin-2-yl}-N-(quinolin-6-ylmethyl)piperidine-4-carboxamide
    5959
    4VN
    ZINC000584905183    		 2 C18 H19 Cl N2 O3 InChI=1S/C18H19ClN2O3/c19
    -16-3-1-12(11-22)9-15(16)
    14-2-4-17(20-10-14)21-7-5
    -13(6-8-21)18(23)24/h1-4,
    9-10,13,22H,5-8,11H2,(H,2
    3,24);
    ZHEDDGBFOGXDOY-UHFFFAOYSA-N    		 c1cc(c(cc1CO)c2ccc(nc2)N3CCC(CC3)C(=O)O)
    Cl; OCc1ccc(Cl)c(c1)c2ccc(nc2)N3CCC(CC3)
    C(O)=O; c3c(Cl)c(c1cnc(cc1)N2CCC(CC2)C(O
    )=O)cc(c3)CO    		 1-{5-[2-chloro-5-(hydroxymethyl)phenyl]pyridin-2-yl}piperidine-4-carboxylic acid
    5960
    4VO
    ZINC000026746348    		 0 C28 H32 N2 O2 InChI=1S/C28H32N2O2/c1-25
    -17-26-11-12-28(25,32-3)2
    4(29-23(25)18-7-5-4-6-8-1
    8)27(26)13-14-30(2)22(26)
    15-19-9-10-20(31)16-21(19
    )27/h4-12,16,22-24,29,31H
    ,13-15,17H2,1-3H3/t22-,23
    +,24+,25+,26-,27+,28+/m1/
    s1;
    RGJHUVJQGAAZLK-CLYKQLRXSA-N    		 C[C@@]12C[C@@]34C=C[C@@]1([C@H]([C@@]35C
    CN([C@@H]4Cc6c5cc(cc6)O)C)N[C@H]2c7ccccc
    7)OC; CO[C]12C=C[C]34C[C]1(C)[CH](N[CH]2
    [C]35CCN(C)[CH]4Cc6ccc(O)cc56)c7ccccc7;
    CO[C@]12C=C[C@]34C[C@@]1(C)[C@@H](N[C@H]
    2[C@@]35CCN(C)[C@@H]4Cc6ccc(O)cc56)c7ccc
    cc7; C2CN(C)C3Cc1ccc(O)cc1C24C36C=CC5(C4
    NC(C5(C6)C)c7ccccc7)OC; CC12CC34C=CC1(C(
    C35CCN(C4Cc6c5cc(cc6)O)C)NC2c7ccccc7)OC    		 (2S,3S,3aR,5aR,6R,11bR,11cS)-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,6,7,11c-hexahydro-1H-6,11b-(epiminoethano)-3,5a-m ethanonaphtho[2,1-g]indol-10-ol;
    BU72
    5961
    4VP
    CHEMBL349881
    ZINC000000895826    		 4 C8 H8 O InChI=1S/C8H8O/c1-2-7-3-5
    -8(9)6-4-7/h2-6,9H,1H2;
    FUGYGGDSWSUORM-UHFFFAOYSA-N    		 C=Cc1ccc(cc1)O; Oc1ccc(\C=C)cc1; Oc1ccc(
    C=C)cc1    		 4-ethenylphenol
    5962
    4VQ
    CHEMBL1230337
    ZINC000058632788    		 1 C21 H21 N3 O5 InChI=1S/C21H21N3O5/c1-11
    -7-12(5-6-14(11)21(25)26)
    18-20(22)23-10-15(24-18)1
    3-8-16(27-2)19(29-4)17(9-
    13)28-3/h5-10H,1-4H3,(H2,
    22,23)(H,25,26);
    AOAAZBKGFGSOFM-UHFFFAOYSA-N    		 Cc1cc(ccc1C(=O)O)c2c(ncc(n2)c3cc(c(c(c3)
    OC)OC)OC)N; O=C(O)c1ccc(cc1C)c2nc(cnc2N)
    c3cc(OC)c(OC)c(OC)c3; COc1cc(cc(OC)c1OC)
    c2cnc(N)c(n2)c3ccc(c(C)c3)C(O)=O    		 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methylbenzoic acid
    5963
    4VR
    CHEMBL3617092
    ZINC000101644511    		 2 C15 H16 Br N5 O InChI=1S/C15H16BrN5O/c1-2
    -3-12-8-13(22)21-15(18-12
    )19-14(20-21)17-9-10-4-6-
    11(16)7-5-10/h4-8H,2-3,9H
    2,1H3,(H2,17,18,19,20);
    XWQCDOISHBZRCV-UHFFFAOYSA-N    		 CCCC1=CC(=O)n2nc(NCc3ccc(Br)cc3)nc2N1; C
    CCC3=CC(=O)n2nc(NCc1ccc(cc1)Br)nc2N3; CC
    CC1=CC(=O)n2c(nc(n2)NCc3ccc(cc3)Br)N1    		 2-[(4-bromobenzyl)amino]-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
    5964
    4VS
    CHEMBL3617091
    ZINC000101207850    		 2 C10 H10 N4 O InChI=1S/C10H10N4O/c1-3-7
    -4-9(15)14-10(12-7)8(5-11
    )6(2)13-14/h4,12H,3H2,1-2
    H3;
    BEASIHRTQREINR-UHFFFAOYSA-N    		 CCC1=CC(=O)n2nc(C)c(C#N)c2N1; N#Cc1c2n(n
    c1C)C(=O)C=C(N2)CC; CCC1=CC(=O)n2c(c(c(n
    2)C)C#N)N1    		 5-ethyl-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
    5965
    4VT
    CHEMBL3617090
    ZINC000100633310    		 3 C14 H10 N4 O InChI=1S/C14H10N4O/c15-8-
    11-9-16-18-13(19)7-12(17-
    14(11)18)6-10-4-2-1-3-5-1
    0/h1-5,7,9,17H,6H2;
    RAGSEECOXCGMEQ-UHFFFAOYSA-N    		 O=C1C=C(Cc2ccccc2)Nc3n1ncc3C#N; c1ccc(cc
    1)CC2=CC(=O)n3c(c(cn3)C#N)N2; O=C2C=C(Cc
    1ccccc1)Nc3n2ncc3C#N    		 5-benzyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
    5966
    4VU
    ZINC000003828421    		 7 C12 H16 N2 InChI=1S/C12H16N2/c1-2-11
    (9-13-5-1)12-8-10-3-6-14(
    12)7-4-10/h1-2,5,9-10,12H
    ,3-4,6-8H2/t12-/m1/s1;
    YJYPZLAZNIGNRP-GFCCVEGCSA-N    		 c1cc(cnc1)C2CC3CCN2CC3; C1CN2CCC1C[CH]2c
    3cccnc3; c1cncc(c1)C2N3CCC(C2)CC3; C1CN2
    CCC1C[C@@H]2c3cccnc3; c1cc(cnc1)[C@H]2CC
    3CCN2CC3    		 (2R)-2-(pyridin-3-yl)-1-azabicyclo[2.2.2]octane
    5967
    4VV
    ZINC000263621237    		 1 C15 H26 N6 O2 InChI=1S/C15H26N6O2/c22-1
    8-12-14-16-6-10-20(14)8-4
    -2-1-3-5-9-21-11-7-17-15(
    21)13-19-23/h6-7,12-13,18
    -19,22-23H,1-5,8-11H2/b14
    -12+,15-13+;
    XUMCQYQLNOCDFI-QUMQEAAQSA-N    		 C1C=NC(=CNO)N1CCCCCCCN2CC=NC2=CNO; C1N(/
    C(=C/NO)/N=C1)CCCCCCCN2/C(=C/NO)/N=CC2;
    ONC=C1N=CCN1CCCCCCCN2CC=NC2=CNO; ON\C=C1
    /N=CCN1CCCCCCCN\2CC=NC\2=C\NO; C(CCCCCCN
    1CC=NC1=[C@H]NO)N2CC=N\C2=C/NO    		 (Z,Z)-[heptane-1,7-diylbis(1H-imidazol-1-yl-2-ylidene)]bis(N-hydroxymethanamine)
    5968
    4VW
    ZINC000095920994    		 2 C22 H26 N2 O5 InChI=1S/C22H26N2O5/c1-13
    (2)9-14(11-24-21(25)15-3-
    6-17(23)7-4-15)10-16-5-8-
    18-20(29-12-28-18)19(16)2
    2(26)27/h3-8,13-14H,9-12,
    23H2,1-2H3,(H,24,25)(H,26
    ,27)/t14-/m0/s1;
    RIYOWUZQAXSMBW-AWEZNQCLSA-N    		 CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)c3
    ccc(cc3)N; CC(C)C[C@@H](Cc1ccc2c(c1C(=O)
    O)OCO2)CNC(=O)c3ccc(cc3)N; CC(C)C[C@H](C
    NC(=O)c1ccc(N)cc1)Cc2ccc3OCOc3c2C(O)=O;
    O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)c3
    ccc(N)cc3; CC(C)C[CH](CNC(=O)c1ccc(N)cc1
    )Cc2ccc3OCOc3c2C(O)=O    		 5-[(2S)-2-[[(4-aminophenyl)carbonylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid
    5969
    4VX    		 6 C22 H17 Br N2 O2 S2 InChI=1S/C22H17BrN2O2S2/c
    23-14-6-8-17-16(10-14)21-
    18(11-20(29-21)13-4-2-1-3
    -5-13)25(17)12-15-7-9-19(
    28-15)22(26)24-27/h1-10,2
    0,27H,11-12H2,(H,24,26)/t
    20-/m1/s1;
    KZFHOXNMKKJROG-HXUWFJFHSA-N    		 c1ccc(cc1)C2Cc3c(c4cc(ccc4n3Cc5ccc(s5)C(
    =O)NO)Br)S2; ONC(=O)c1sc(Cn2c3C[CH](Sc3c
    4cc(Br)ccc24)c5ccccc5)cc1; ONC(=O)c1sc(C
    n2c3C[C@@H](Sc3c4cc(Br)ccc24)c5ccccc5)cc
    1; c1ccc(cc1)[C@H]2Cc3c(c4cc(ccc4n3Cc5cc
    c(s5)C(=O)NO)Br)S2    		 5-[[(2R)-7-bromanyl-2-phenyl-2,3-dihydrothieno[3,2-b]indol-4-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide
    5970
    4VY
    ZINC000022053355    		 4 C8 H11 Br N2 O InChI=1S/C8H11BrN2O/c1-11
    (4-5-12)8-3-2-7(9)6-10-8/
    h2-3,6,12H,4-5H2,1H3;
    FWDPWBASDJULOB-UHFFFAOYSA-N    		 CN(CCO)c1ccc(cn1)Br; CN(CCO)c1ccc(Br)cn1
    ; Brc1cnc(N(C)CCO)cc1    		 2-[(5-BROMO-2-PYRIDYL)-METHYL-AMINO]ETHANOL
    5971
    4VZ
    CHEMBL5188976
    ZINC000017008637    		 4 C12 H11 N O3 S2 InChI=1S/C12H11NO3S2/c1-2
    -16-9-5-7(3-4-8(9)14)6-10
    -11(15)13-12(17)18-10/h3-
    6,14H,2H2,1H3,(H,13,15,17
    )/b10-6-;
    BLHXTUCOFJOMCR-POHAHGRESA-N    		 CCOc1cc(ccc1O)C=C2C(=O)NC(=S)S2; CCOc1cc
    (ccc1O)C=C2SC(=S)NC2=O; CCOc1cc(ccc1O)/C
    =C\2/C(=O)NC(=S)S2; CCOc1cc(ccc1O)\C=C2/
    SC(=S)NC2=O    		 (5~{Z})-5-[(3-ethoxy-4-oxidanyl-phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
    5972
    4W0
    CHEMBL4060939    		 6 C24 H17 F4 N O2 InChI=1S/C24H17F4NO2/c1-1
    4-22(29-20-4-2-3-19(25)21
    (20)23(14)30)17-9-5-15(6-
    10-17)13-16-7-11-18(12-8-
    16)31-24(26,27)28/h2-12H,
    13H2,1H3,(H,29,30);
    OPUNZJHITPCTFC-UHFFFAOYSA-N    		 CC1=C(Nc2cccc(c2C1=O)F)c3ccc(cc3)Cc4ccc(
    cc4)OC(F)(F)F; CC1=C(Nc2cccc(F)c2C1=O)c3
    ccc(Cc4ccc(OC(F)(F)F)cc4)cc3; c1cc2c(c(c
    1)F)C(C(=C(N2)c3ccc(cc3)Cc4ccc(OC(F)(F)F
    )cc4)C)=O    		 5-fluoro-3-methyl-2-{4-[4-(trifluoromethoxy)benzyl]phenyl}quinolin-4(1H)-one
    5973
    4W1
    CHEMBL3358210
    ZINC000000158712    		 1 C9 H8 O S InChI=1S/C9H8OS/c10-5-7-6
    -11-9-4-2-1-3-8(7)9/h1-4,
    6,10H,5H2;
    UYGMKSKKGSUAHB-UHFFFAOYSA-N    		 c1c2c(ccc1)c(cs2)CO; c1ccc2c(c1)c(cs2)CO
    ; OCc1csc2ccccc12    		 1-benzothiophen-3-ylmethanol
    5974
    4W4
    CHEMBL3617082
    ZINC000473248267    		 2 C18 H17 Cl F N5 O InChI=1S/C18H17ClFN5O/c1-
    2-3-4-13-8-16(26)25-18(23
    -13)14(9-21)17(24-25)22-1
    0-11-5-6-12(19)7-15(11)20
    /h5-8,23H,2-4,10H2,1H3,(H
    ,22,24);
    MRXJYWNXFPIXSE-UHFFFAOYSA-N    		 CCCCC1=CC(=O)n2nc(NCc3ccc(Cl)cc3F)c(C#N)
    c2N1; CCCCC1=CC(=O)n2c(c(c(n2)NCc3ccc(cc
    3F)Cl)C#N)N1; CCCCC3=CC(=O)n2nc(NCc1ccc(
    cc1F)Cl)c(c2N3)C#N    		 5-butyl-2-[(4-chloro-2-fluorobenzyl)amino]-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
    5975
    4W5
    ZINC000001420666    		 1 C10 H10 N2 O2 InChI=1S/C10H10N2O2/c1-2-
    14-10(13)7-3-4-9-8(5-7)6-
    11-12-9/h3-6H,2H2,1H3,(H,
    11,12);
    SKABXDPLIJIWLR-UHFFFAOYSA-N    		 c2c1cnnc1ccc2C(=O)OCC; CCOC(=O)c1ccc2n[n
    H]cc2c1; CCOC(=O)c1ccc2c(c1)c[nH]n2    		 ethyl 2H-indazole-5-carboxylate
    5976
    4W6
    CHEMBL3617088
    ZINC000473247778    		 2 C16 H19 N5 O2 InChI=1S/C16H19N5O2/c1-2-
    5-11-8-15(23)21-16(18-11)
    12(10-17)13(19-21)9-14(22
    )20-6-3-4-7-20/h8,18H,2-7
    ,9H2,1H3;
    IBJDXQJWRXJZBH-UHFFFAOYSA-N    		 CCCC1=CC(=O)n2c(c(c(n2)CC(=O)N3CCCC3)C#N
    )N1; CCCC3=CC(=O)n2nc(CC(=O)N1CCCC1)c(c2
    N3)C#N; CCCC1=CC(=O)n2nc(CC(=O)N3CCCC3)c
    (C#N)c2N1    		 7-oxo-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-5-propyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
    5977
    4W8    		 2 C32 H35 N5 O5 S InChI=1S/C32H35N5O5S/c1-3
    2(2)18-15-37(31(41)22-14-
    17-19(34-22)8-6-9-23(17)4
    2-3)26(25(18)32)29(40)35-
    21(13-16-11-12-33-28(16)3
    9)27(38)30-36-20-7-4-5-10
    -24(20)43-30/h4-10,14,16,
    18,21,25-27,34,38H,11-13,
    15H2,1-3H3,(H,33,39)(H,35
    ,40)/t16-,18-,21-,25-,26-
    ,27-/m0/s1;
    CVWZBMVWUPHSSU-AJEOIHGXSA-N    		 COc1cccc2[NH]c(cc12)C(=O)N1CC2C(C1C(=O)N
    C(CC1CCNC1=O)C(O)c1nc3ccccc3s1)C2(C)C; C
    C1([C@@H]2[C@H]1[C@H](N(C2)C(=O)c3cc4c([
    nH]3)cccc4OC)C(=O)N[C@@H](C[C@@H]5CCNC5=
    O)[C@@H](c6nc7ccccc7s6)O)C; COc1cccc2[nH
    ]c(cc12)C(=O)N3C[CH]4[CH]([CH]3C(=O)N[CH
    ](C[CH]5CCNC5=O)[CH](O)c6sc7ccccc7n6)C4(
    C)C; COc1cccc2[nH]c(cc12)C(=O)N3C[C@H]4[
    C@@H]([C@H]3C(=O)N[C@@H](C[C@@H]5CCNC5=O
    )[C@H](O)c6sc7ccccc7n6)C4(C)C; CC1(C2C1C
    (N(C2)C(=O)c3cc4c([nH]3)cccc4OC)C(=O)NC(
    CC5CCNC5=O)C(c6nc7ccccc7s6)O)C    		 (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
    5978
    4W9
    ZINC000584905139    		 4 C30 H45 N O5 InChI=1S/C30H45NO5/c1-6-1
    8-15-28(4)13-16(2)17(3)14
    -30(28)26(35)24(27(36)31-
    30)25(34)29(5)19(12-23(18
    )33)10-11-20-21(29)8-7-9-
    22(20)32/h13,17-23,32-33,
    35H,6-12,14-15H2,1-5H3,(H
    ,31,36)/t17-,18-,19+,20+,
    21-,22+,23-,28+,29-,30-/m
    1/s1;
    MRGIYIJISUSCAA-XEYQCMGESA-N    		 CC[C@@H]1C[C@]2(C)C=C(C)[C@H](C)C[C@]23N
    C(=O)C(=C3O)C(=O)[C@]4(C)[C@@H](CC[C@@H]
    5[C@@H](O)CCC[C@@H]45)C[C@H]1O; CC[CH]1C
    [C]2(C)C=C(C)[CH](C)C[C]23NC(=O)C(=C3O)C
    (=O)[C]4(C)[CH](CC[CH]5[CH](O)CCC[CH]45)
    C[CH]1O; C32(C(C5=C(C1(CC(C(=CC1(CC(CC)C
    (CC2CCC4C3CCCC4O)O)C)C)C)NC5=O)O)=O)C; C
    CC1CC2(C=C(C(CC23C(=C(C(=O)C4(C(CCC5C4CC
    CC5O)CC1O)C)C(=O)N3)O)C)C)C; CC[C@@H]1C[
    C@@]2(C=C([C@@H](C[C@@]23C(=C(C(=O)[C@@]
    4([C@@H](CC[C@H]5[C@H]4CCC[C@@H]5O)C[C@H
    ]1O)C)C(=O)N3)O)C)C)C
    5979
    4WA
    CHEMBL16909
    ZINC000005933303    		 4 C12 H12 N4 O2 S InChI=1S/C12H12N4O2S/c13-
    9-1-3-10(4-2-9)15-16-11-5
    -7-12(8-6-11)19(14,17)18/
    h1-8H,13H2,(H2,14,17,18)/
    b16-15+;
    JSHXITVMUADQEA-FOCLMDBBSA-N    		 c1cc(ccc1N)N=Nc2ccc(cc2)S(=O)(=O)N; O=S(
    =O)(N)c1ccc(cc1)\N=N\c2ccc(N)cc2; Nc1ccc
    (cc1)N=Nc2ccc(cc2)[S](N)(=O)=O    		 4-[(E)-(4-aminophenyl)diazenyl]benzenesulfonamide
    5980
    4WB    		 1 C25 H26 Cl N3 O2 S InChI=1S/C25H26ClN3O2S/c1
    -28-13-11-25(12-14-28)20-
    7-2-3-8-21(20)29(23(25)17
    -5-4-6-18(26)15-17)16-19-
    9-10-22(32-19)24(30)27-31
    /h2-10,15,23,31H,11-14,16
    H2,1H3,(H,27,30)/t23-/m1/
    s1;
    JRHJYZJKMQDKEM-HSZRJFAPSA-N    		 CN1CCC2(CC1)c3ccccc3N([C@@H]2c4cccc(c4)C
    l)Cc5ccc(s5)C(=O)NO; CN1CCC2(CC1)[C@H](N
    (Cc3sc(cc3)C(=O)NO)c4ccccc24)c5cccc(Cl)c
    5; CN1CCC2(CC1)[CH](N(Cc3sc(cc3)C(=O)NO)
    c4ccccc24)c5cccc(Cl)c5; CN1CCC2(CC1)c3cc
    ccc3N(C2c4cccc(c4)Cl)Cc5ccc(s5)C(=O)NO    		 5-[[(2R)-2-(3-chlorophenyl)-1'-methyl-spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide
    5981
    4WC
    ZINC000039279400    		 2 C9 H16 O3 InChI=1S/C9H16O3/c10-8(9(
    11)12)6-7-4-2-1-3-5-7/h7-
    8,10H,1-6H2,(H,11,12)/t8-
    /m0/s1;
    WMHUKKRNWMPXKB-QMMMGPOBSA-N    		 C1CCC(CC1)C[C@@H](C(=O)O)O; C1CCC(CC1)CC
    (C(=O)O)O; O[CH](CC1CCCCC1)C(O)=O; O[C@@
    H](CC1CCCCC1)C(O)=O; O=C(O)C(O)CC1CCCCC1    		 (S)-CYCLOHEXYL LACTIC ACID
    5982
    4WD    		 4 C13 H9 N O2 S2 InChI=1S/C13H9NO2S2/c1-3-
    9-6-8(4-5-10(9)16-2)7-11-
    12(15)14-13(17)18-11/h1,4
    -7H,2H3,(H,14,15,17)/b11-
    7-;
    RTWZVEFITSUGJS-XFFZJAGNSA-N    		 COc1ccc(cc1C#C)C=C2C(=O)NC(=S)S2; COc1cc
    c(\C=C2/SC(=S)NC2=O)cc1C#C; COc1ccc(C=C2
    SC(=S)NC2=O)cc1C#C; COc1ccc(cc1C#C)/C=C\
    2/C(=O)NC(=S)S2    		 (5~{Z})-5-[(3-ethynyl-4-methoxy-phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
    5983
    4WE
    ZINC000584905147    		 1 C25 H32 F N7 O InChI=1S/C25H32FN7O/c1-17
    (2)33-18(3)28-16-22(33)23
    -21(26)15-29-25(31-23)30-
    20-9-7-19(8-10-20)24(34)2
    7-11-14-32-12-5-4-6-13-32
    /h7-10,15-17H,4-6,11-14H2
    ,1-3H3,(H,27,34)(H,29,30,
    31);
    PGXDTVQNUCGXDO-UHFFFAOYSA-N    		 CC(C)n1c(C)ncc1c4c(cnc(Nc3ccc(C(NCCN2CCC
    CC2)=O)cc3)n4)F; Cc1ncc(n1C(C)C)c2c(cnc(
    n2)Nc3ccc(cc3)C(=O)NCCN4CCCCC4)F; CC(C)n
    1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)NCCN4CCCCC
    4)ncc2F    		 4-({5-fluoro-4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)-N-[2-(piperidin-1-yl)ethyl]benzamide
    5984
    4WF
    ZINC000017083504    		 4 C11 H11 N3 O3 InChI=1S/C11H11N3O3/c12-8
    -9(15)13-11(17)14(10(8)16
    )6-7-4-2-1-3-5-7/h1-5,16H
    ,6,12H2,(H,13,15,17);
    HTIBHRPLOZXHDY-UHFFFAOYSA-N    		 c1ccc(cc1)CN2C(=C(C(=O)NC2=O)N)O; O=C1C(
    =C(O)N(C(=O)N1)Cc2ccccc2)N; NC1=C(O)N(Cc
    2ccccc2)C(=O)NC1=O    		 5-azanyl-6-oxidanyl-1-(phenylmethyl)pyrimidine-2,4-dione
    5985
    4WG
    CHEMBL1673046
    ZINC000064633932    		 3 C26 H30 N6 O3 InChI=1S/C26H30N6O3/c1-4-
    35-23-15-17(32-13-11-18(3
    3)12-14-32)9-10-20(23)28-
    26-27-16-22-24(29-26)30(2
    )21-8-6-5-7-19(21)25(34)3
    1(22)3/h5-10,15-16,18,33H
    ,4,11-14H2,1-3H3,(H,27,28
    ,29);
    QAPAJIZPZGWAND-UHFFFAOYSA-N    		 C(Oc1c(ccc(c1)N2CCC(O)CC2)Nc5nc4N(c3cccc
    c3C(=O)N(C)c4cn5)C)C; CCOc1cc(ccc1Nc2ncc
    3N(C)C(=O)c4ccccc4N(C)c3n2)N5CCC(O)CC5;
    CCOc1cc(ccc1Nc2ncc3c(n2)N(c4ccccc4C(=O)N
    3C)C)N5CCC(CC5)O    		 2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
    5986
    4WH
    CHEMBL4848816    		 2 C22 H27 N3 O4 S InChI=1S/C22H27N3O4S/c1-1
    4-12-18(20(29-7)13-19(14)
    28-6)25-15(2)21(23-24-25)
    30(26,27)17-10-8-16(9-11-
    17)22(3,4)5/h8-13H,1-7H3;
    HXRSXIPYPZGCEK-UHFFFAOYSA-N    		 Cc1cc(c(cc1OC)OC)n2c(c(nn2)S(=O)(=O)c3cc
    c(cc3)C(C)(C)C)C; COc1cc(OC)c(cc1C)n2nnc
    (c2C)[S](=O)(=O)c3ccc(cc3)C(C)(C)C; CC(C
    )(C)c1ccc(cc1)S(c2nnn(c2C)c3cc(C)c(OC)cc
    3OC)(=O)=O    		 4-[(4-tert-butylphenyl)sulfonyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole
    5987
    4WI    		 77 C23 H34 F3 N5 O4 InChI=1S/C23H34F3N5O4/c1-
    21(2,3)16(30-20(35)23(24,
    25)26)19(34)31-10-13-14(2
    2(13,4)5)15(31)18(33)29-1
    2(9-27)8-11-6-7-28-17(11)
    32/h9,11-16,27H,6-8,10H2,
    1-5H3,(H,28,32)(H,29,33)(
    H,30,35)/b27-9+/t11-,12-,
    13-,14-,15-,16+/m0/s1;
    WDVIRQQKRMIXGS-XIFHJVQQSA-N    		 CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@
    H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCN
    C3=O)C=N)C2(C)C; [H]/N=C/[C@H](C[C@@H]1C
    CNC1=O)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C
    )CN2C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F;
    CC1(C)C2C(C(=O)NC(C=N)CC3CCNC3=O)N(CC21)
    C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C; CC1(C2C1
    C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F)C(
    =O)NC(CC3CCNC3=O)C=N)C; CC(C)(C)[CH](NC(
    =O)C(F)(F)F)C(=O)N1C[CH]2[CH]([CH]1C(=O)
    N[CH](C[CH]3CCNC3=O)C=N)C2(C)C    		 (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;
    PF-07321332, bound form;
    nirmatrelvir, bound form;
    Paxlovid, bound form
    5988
    4WJ    		 1 C8 H13 Br N3 InChI=1S/C8H12BrN3/c9-7-5
    -11-12(6-7)8-1-3-10-4-2-8
    /h5-6,8,10H,1-4H2/p+1;
    CUYMHWHMYSOTHL-UHFFFAOYSA-O    		 c1c(cn(n1)C2CC[NH2+]CC2)Br; Brc1cnn(c1)C
    2CC[NH2+]CC2; c1(cnn(c1)C2CC[NH2+]CC2)Br    		 4-(4-bromo-1H-pyrazol-1-yl)piperidinium
    5989
    4WK    		 1 C8 H18 N3 O2 InChI=1S/C8H17N3O2/c1-4(2
    )6(7(10)12)11-8(13)5(3)9/
    h4-6H,9H2,1-3H3,(H2,10,12
    )(H,11,13)/p+1/t5-,6-/m0/
    s1;
    XIMNOSWWKHYSER-WDSKDSINSA-O    		 CC(C)C(C(=O)N)NC(=O)C(C)[NH3+]; C[C@@H](
    C(=O)N[C@@H](C(C)C)C(=O)N)[NH3+]; CC(C)[
    CH](NC(=O)[CH](C)[NH3+])C(N)=O; CC(C)[C@
    H](NC(=O)[C@H](C)[NH3+])C(N)=O; CC(C)C(C
    (=O)N)NC(C([NH3+])C)=O    		 (2S)-1-{[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino}-1-oxopropan-2-aminium
    5990
    4WL
    CHEMBL507614
    ZINC000004234974    		 4 C7 H5 N O2 S InChI=1S/C7H5NO2S/c9-7(10
    )5-3-6-4(8-5)1-2-11-6/h1-
    3,8H,(H,9,10);
    PMHDSACGRKBACK-UHFFFAOYSA-N    		 c1csc2c1[nH]c(c2)C(=O)O; O=C(O)c2cc1sccc
    1n2; OC(=O)c1[nH]c2ccsc2c1    		 4H-THIENO[3,2-B]PYROLE-5-CARBOXYLIC ACID
    5991
    4WM    		 3 C16 H31 N O4 Se InChI=1S/C16H31NO4Se/c1-1
    6(2,3)21-15(20)17-12(9-10
    -14(18)19)11-22-13-7-5-4-
    6-8-13/h5,7,12-15,17-20H,
    4,6,8-11H2,1-3H3/t12-,13-
    ,15+/m1/s1;
    UREOHWFKMYYNAM-NFAWXSAZSA-N    		 CC(C)(C)O[C@@H](N[C@H](CCC(O)O)C[Se][C@H
    ]1CCCC=C1)O; CC(C)(C)O[CH](O)N[CH](CCC(O
    )O)C[Se][CH]1CCCC=C1; N(C(O)OC(C)(C)C)C(
    CCC(O)O)C[Se]C1C=CCCC1; CC(C)(C)OC(NC(CC
    C(O)O)C[Se]C1CCCC=C1)O; CC(C)(C)O[C@H](O
    )N[C@H](CCC(O)O)C[Se][C@H]1CCCC=C1    		 (4R)-4-{[(S)-tert-butoxy(hydroxy)methyl]amino}-5-[(1S)-cyclohex-2-en-1-ylselanyl]pentane-1,1-diol
    5992
    4WN
    ZINC000381570064    		 1 C15 H20 N4 InChI=1S/C15H20N4/c1-18-1
    0-7-17-15(18)6-9-19-8-5-1
    2-3-2-4-14(16)13(12)11-19
    /h2-4,7,10H,5-6,8-9,11,16
    H2,1H3;
    JGJLPCQCNSYHGF-UHFFFAOYSA-N    		 Cn1ccnc1CCN2CCc3cccc(N)c3C2; C2Cc1cccc(c
    1CN2CCc3nccn3C)N; Cn1ccnc1CCN2CCc3cccc(c
    3C2)N    		 2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
    5993
    4WO    		 1 C13 H18 N2 O2 InChI=1S/C13H18N2O2/c1-17
    -13(16)6-8-15-7-5-10-3-2-
    4-12(14)11(10)9-15/h2-4H,
    5-9,14H2,1H3;
    HYEBSCFAHVBELO-UHFFFAOYSA-N    		 C1N(Cc2c(C1)cccc2N)CCC(OC)=O; COC(=O)CCN
    1CCc2cccc(c2C1)N; COC(=O)CCN1CCc2cccc(N)
    c2C1    		 methyl 3-(8-amino-3,4-dihydroisoquinolin-2(1H)-yl)propanoate
    5994
    4WP
    ZINC000020303496    		 1 C13 H17 N O2 InChI=1S/C13H17NO2/c1-16-
    13(15)7-9-14-8-6-11-4-2-3
    -5-12(11)10-14/h2-5H,6-10
    H2,1H3;
    LGCHTHNCFDGWBW-UHFFFAOYSA-N    		 C1N(Cc2c(C1)cccc2)CCC(=O)OC; COC(=O)CCN1
    CCc2ccccc2C1    		 methyl 3-(3,4-dihydroisoquinolin-2(1H)-yl)propanoate
    5995
    4WQ    		 0 C10 H21 N O2 InChI=1S/C10H21NO2/c1-10(
    2,3)7-5-4-6-8(11)9(12)13/
    h8H,4-7,11H2,1-3H3,(H,12,
    13)/t8-/m0/s1;
    LDROFNYSJLCCKR-QMMMGPOBSA-N    		 CC(C)(C)CCCCC(C(=O)O)N; CC(C)(C)CCCC[C@@
    H](C(=O)O)N; NC(C(=O)O)CCCCC(C)(C)C; CC(
    C)(C)CCCC[C@H](N)C(O)=O; CC(C)(C)CCCC[CH
    ](N)C(O)=O    		 (2S)-2-amino-7,7-dimethyloctanoic acid
    5996
    4WR
    ZINC000263621328    		 2 C7 H11 F N4 O2 InChI=1S/C7H11FN4O2/c8-5-
    3-12(2-4(10)1-9)7(14)11-6
    (5)13/h3-4H,1-2,9-10H2,(H
    ,11,13,14)/t4-/m1/s1;
    ZBKWVMMCABYTAU-SCSAIBSYSA-N    		 C1=C(C(=O)NC(=O)N1C[C@@H](CN)N)F; C1(N(C
    =C(C(N1)=O)F)CC(N)CN)=O; NC[CH](N)CN1C=C
    (F)C(=O)NC1=O; NC[C@@H](N)CN1C=C(F)C(=O)
    NC1=O; C1=C(C(=O)NC(=O)N1CC(CN)N)F    		 1-[(2R)-2,3-diaminopropyl]-5-fluoropyrimidine-2,4(1H,3H)-dione
    5997
    4WS
    ZINC000263620530    		 2 C10 H18 N2 O4 InChI=1S/C10H18N2O4/c1-5(
    13)11-4-6-9(15)10(16)8-7(
    14)2-3-12(6)8/h6-10,14-16
    H,2-4H2,1H3,(H,11,13)/t6-
    ,7+,8-,9-,10-/m1/s1;
    HSDCYPQIPOCAJF-JDDHQFAOSA-N    		 O=C(C)NCC1N2C(C(C1O)O)C(CC2)O; CC(=O)NC[
    CH]1[CH](O)[CH](O)[CH]2[CH](O)CCN12; CC(
    =O)NC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H
    ](O)CCN12; CC(=O)NCC1C(C(C2N1CCC2O)O)O;
    CC(=O)NC[C@@H]1[C@H]([C@@H]([C@@H]2N1CC[
    C@@H]2O)O)O    		 N-{[(1R,2R,3R,7S,7aR)-1,2,7-trihydroxyhexahydro-1H-pyrrolizin-3-yl]methyl}acetamide
    5998
    4WT
    ZINC000019789204    		 1 C11 H15 N InChI=1S/C11H15N/c1-11(2)
    8-12-7-9-5-3-4-6-10(9)11/
    h3-6,12H,7-8H2,1-2H3;
    QOWZBQAJZICMKD-UHFFFAOYSA-N    		 CC1(CNCc2c1cccc2)C; CC1(C)CNCc2ccccc12;
    C2NCc1ccccc1C2(C)C    		 4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline
    5999
    4WU
    ZINC000024624354    		 1 C9 H12 N2 InChI=1S/C9H12N2/c10-9-3-
    1-2-7-4-5-11-6-8(7)9/h1-3
    ,11H,4-6,10H2;
    GIIQUGGTGRRQEN-UHFFFAOYSA-N    		 c1cc2c(c(c1)N)CNCC2; Nc1cccc2CCNCc12; C1
    CNCc2c1cccc2N    		 1,2,3,4-tetrahydroisoquinolin-8-amine
    6000
    4WV    		 2 C7 H4 Fe2 N2 O4 S2 InChI=1S/C2H4OS2.2CN.3CO.
    2Fe/c4-1-3-2-5;5*1-2;;/h1
    -2H2;;;;;;;/q;;;;2*+1;;;
    TZKTVWBTVZTYNZ-UHFFFAOYSA-N    		 C1OC[S]2[Fe]3([S]1[Fe]2(C3=O)(C#N)C#[O+]
    )(C#N)C#[O+]; O=C1[Fe]|2(S|3COCS|2[Fe]1|
    3(C#N)C#[O+])(C#N)C#[O+]    		 bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)-mu-(oxydimethanethiolate-1kappaS:2kappaS)diiron(2+);
    oxodithiolato-bridged [2Fe2S] cluster
    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)(download the PDF file).
    • 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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