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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    20401
    FVE    		 3 C23 H40 N4 O10 S2 InChI=1S/C23H40N4O10S2/c1
    -14(2)10-17(20(29)25-18(2
    1(30)39(34,35)36)11-15-4-
    7-24-19(15)28)26-22(31)37
    -16-12-23(13-16)5-8-27(9-
    6-23)38(3,32)33/h14-18,21
    ,30H,4-13H2,1-3H3,(H,24,2
    8)(H,25,29)(H,26,31)(H,34
    ,35,36)/t15-,17-,18-,21-/
    m0/s1;
    DXHKTWBJEAVWSD-DBSRCYSRSA-N    		 CC(C)C[CH](NC(=O)OC1CC2(CCN(CC2)[S](C)(=
    O)=O)C1)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)
    [S](O)(=O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O
    )C(O)S(=O)(=O)O)NC(=O)OC2CC3(C2)CCN(CC3)
    S(=O)(=O)C; CC(C)C[C@H](NC(=O)OC1CC2(CCN
    (CC2)[S](C)(=O)=O)C1)C(=O)N[C@@H](C[C@@H
    ]3CCNC3=O)[C@@H](O)[S](O)(=O)=O; O=C1NCC
    C1CC(NC(=O)C(CC(C)C)NC(=O)OC1CC2(CCN(CC2
    )S(C)(=O)=O)C1)C(O)S(=O)(=O)O; CC(C)C[C@
    @H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](
    O)S(=O)(=O)O)NC(=O)OC2CC3(C2)CCN(CC3)S(=
    O)(=O)C    		 (1S,2S)-1-hydroxy-2-{[N-({[7-(methanesulfonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    20402
    FVF    		 1 C30 H35 N2 O8 P InChI=1S/C30H35N2O8P/c1-2
    1(2)28(41(37,38)40-26(29(
    34)35)19-23-14-8-4-9-15-2
    3)32-27(33)25(18-22-12-6-
    3-7-13-22)31-30(36)39-20-
    24-16-10-5-11-17-24/h3-17
    ,21,25-26,28H,18-20H2,1-2
    H3,(H,31,36)(H,32,33)(H,3
    4,35)(H,37,38)/t25-,26-,2
    8+/m0/s1;
    NXIYKBRAJXXOLO-UNCTUWKVSA-N    		 CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)O
    Cc2ccccc2)[P@@](=O)(O)O[C@@H](Cc3ccccc3)
    C(=O)O; CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)O
    Cc2ccccc2)P(=O)(O)OC(Cc3ccccc3)C(=O)O; C
    C(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC
    c2ccccc2)[P@](O)(=O)O[C@@H](Cc3ccccc3)C(
    O)=O; CC(C)[CH](NC(=O)[CH](Cc1ccccc1)NC(
    =O)OCc2ccccc2)[P](O)(=O)O[CH](Cc3ccccc3)
    C(O)=O; O=C(O)C(OP(=O)(O)C(NC(=O)C(NC(=O
    )OCc1ccccc1)Cc2ccccc2)C(C)C)Cc3ccccc3    		 O-((((N-PHENYL-METHOXY-CARBONYL)-PHENYL ALANYL-CARBONYL)AMINO)-ISOBUTYL)HYDROXY PHOSPHINYL)-3-PHENYLACETIC ACID
    20403
    FVG
    CHEMBL4215257    		 1 C25 H32 Cl F N6 InChI=1S/C25H32ClFN6/c1-1
    6-10-18(11-17(2)23(16)27)
    15-33-22-13-19(26)12-21(3
    2-7-3-4-20(32)14-28)24(22
    )30-25(33)31-8-5-29-6-9-3
    1/h10-13,20,29H,3-9,14-15
    ,28H2,1-2H3/t20-/m0/s1;
    CAPZSPOPEHSYOZ-FQEVSTJZSA-N    		 Cc1cc(Cn2c3cc(Cl)cc(N4CCC[C@H]4CN)c3nc2N
    5CCNCC5)cc(C)c1F; Cc1cc(Cn2c3cc(Cl)cc(N4
    CCC[CH]4CN)c3nc2N5CCNCC5)cc(C)c1F; n4c2c
    (N1C(CCC1)CN)cc(cc2n(Cc3cc(c(c(C)c3)F)C)
    c4N5CCNCC5)Cl; Cc1cc(cc(c1F)C)Cn2c3cc(cc
    (c3nc2N4CCNCC4)N5CCCC5CN)Cl; Cc1cc(cc(c1
    F)C)Cn2c3cc(cc(c3nc2N4CCNCC4)N5CCC[C@H]5
    CN)Cl    		 1-[(2S)-1-{6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazol-4-yl}pyrrolidin-2-yl]methanamine
    20404
    FVH    		 5 C21 H34 N7 O17 P3 InChI=1S/C21H34N7O17P3/c2
    2-17-12-19(25-7-24-17)28(
    8-26-12)21-16(44-46(33,34
    )35)14(30)11(43-21)6-41-4
    8(38,39)45-47(36,37)40-5-
    10-13(29)15(31)20(42-10)2
    7-3-1-2-9(4-27)18(23)32/h
    7-11,13-16,20-21,29-31H,1
    -6H2,(H2,23,32)(H,36,37)(
    H,38,39)(H2,22,24,25)(H2,
    33,34,35)/t9-,10-,11-,13-
    ,14-,15-,16-,20-,21-/m1/s
    1;
    ABXQRXCWDXMXKA-MTKBYBFRSA-N    		 NC(=O)[CH]1CCCN(C1)[CH]2O[CH](CO[P](O)(=
    O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O
    )=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2
    O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(
    O)OP(=O)(O)OCC4C(C(C(O4)N5CCCC(C5)C(=O)N
    )O)O)O)OP(=O)(O)O)N; NC(=O)[C@@H]1CCCN(C
    1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O
    C[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3
    O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O; c1n
    c(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H]
    (O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C
    @H]([C@@H](O4)N5CCC[C@H](C5)C(=O)N)O)O)O
    )OP(=O)(O)O)N    		 [[(2~{R},3~{S},4~{R},5~{R})-5-[(3~{R})-3-aminocarbonylpiperidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate
    20405
    FVJ
    CHEMBL4217599    		 1 C25 H28 Cl F N6 InChI=1S/C25H28ClFN6/c1-1
    4-9-18(10-15(2)23(14)27)1
    3-33-21-12-19(26)11-20(22
    -16(3)30-31-17(22)4)24(21
    )29-25(33)32-7-5-28-6-8-3
    2/h9-12,28H,5-8,13H2,1-4H
    3,(H,30,31);
    SVULJAPKAMXBBJ-UHFFFAOYSA-N    		 Cc1cc(cc(c1F)C)Cn2c3cc(cc(c3nc2N4CCNCC4)
    c5c([nH]nc5C)C)Cl; Cc1[nH]nc(C)c1c2cc(Cl
    )cc3n(Cc4cc(C)c(F)c(C)c4)c(nc23)N5CCNCC5
    ; n4c2c(c1c(nnc1C)C)cc(cc2n(Cc3cc(c(c(C)
    c3)F)C)c4N5CCNCC5)Cl    		 6-chloro-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazole
    20406
    FVK
    ZINC000001532365    		 2 C16 H25 N3 O5 InChI=1S/C16H25N3O5/c20-1
    3-1-3-15(4-2-13)24-12-14(
    21)11-17-5-6-18-16(22)19-
    7-9-23-10-8-19/h1-4,14,17
    ,20-21H,5-12H2,(H,18,22)/
    t14-/m0/s1;
    DXPOSRCHIDYWHW-AWEZNQCLSA-N    		 O[C@@H](CNCCNC(=O)N1CCOCC1)COc2ccc(O)cc2
    ; c1cc(ccc1O)OC[C@H](CNCCNC(=O)N2CCOCC2)
    O; c1cc(ccc1O)OCC(CNCCNC(=O)N2CCOCC2)O;
    O[CH](CNCCNC(=O)N1CCOCC1)COc2ccc(O)cc2    		 ~{N}-[2-[[(2~{S})-2-oxidanyl-3-(4-oxidanylphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide
    20407
    FVM
    CHEMBL4214703    		 1 C26 H28 Cl F N6 InChI=1S/C26H28ClFN6/c1-1
    4-5-18(6-15(2)23(14)28)9-
    34-21-8-19(27)7-20(22-16(
    3)31-32-17(22)4)24(21)30-
    25(34)33-12-26(13-33)10-2
    9-11-26/h5-8,29H,9-13H2,1
    -4H3,(H,31,32);
    WYYRAJGTUGUYGY-UHFFFAOYSA-N    		 Cc1[nH]nc(C)c1c2cc(Cl)cc3n(Cc4cc(C)c(F)c
    (C)c4)c(nc23)N5CC6(CNC6)C5; n4c2c(c1c(C)
    nnc1C)cc(cc2n(Cc3cc(C)c(c(C)c3)F)c4N6CC5
    (CNC5)C6)Cl; Cc1cc(cc(c1F)C)Cn2c3cc(cc(c
    3nc2N4CC5(C4)CNC5)c6c([nH]nc6C)C)Cl    		 6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-1H-benzimidazole
    20408
    FVN
    CHEMBL1433762
    ZINC000000000856    		 0 C19 H24 N2 O4 InChI=1S/C19H24N2O4/c1-13
    (9-14-3-6-16(25-2)7-4-14)
    20-11-19(24)15-5-8-18(23)
    17(10-15)21-12-22/h3-8,10
    ,12-13,19-20,23-24H,9,11H
    2,1-2H3,(H,21,22)/t13-,19
    +/m0/s1;
    BPZSYCZIITTYBL-ORAYPTAESA-N    		 CC(Cc1ccc(cc1)OC)NCC(c2ccc(c(c2)NC=O)O)O
    ; COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(
    NC=O)c2)cc1; C[C@@H](Cc1ccc(cc1)OC)NC[C@
    H](c2ccc(c(c2)NC=O)O)O; COc1ccc(C[CH](C)
    NC[CH](O)c2ccc(O)c(NC=O)c2)cc1    		 ~{N}-[5-[(1~{S})-2-[[(2~{S})-1-(4-methoxyphenyl)propan-2-yl]amino]-1-oxidanyl-ethyl]-2-oxidanyl-phenyl]methanamide
    20409
    FVP    		 6 C42 H64 N6 O20 InChI=1S/C42H64N6O20/c1-1
    8-10-21(11-19(2)29(18)53)
    38(60)44-13-24(51)30(54)3
    7-28(45-27(52)15-48-14-22
    (46-47-48)20-6-4-3-5-7-20
    )23(50)12-42(68-37,41(61)
    62)64-17-26-31(55)32(56)3
    4(58)40(66-26)67-36-25(16
    -49)65-39(63-9-8-43)35(59
    )33(36)57/h10-11,14,20,23
    -26,28,30-37,39-40,49-51,
    53-59H,3-9,12-13,15-17,43
    H2,1-2H3,(H,44,60)(H,45,5
    2)(H,61,62)/t23-,24+,25+,
    26+,28+,30+,31-,32-,33+,3
    4+,35+,36+,37+,39+,40-,42
    +/m0/s1;
    DQZXNLDRAKHEEK-XCGJJDHASA-N    		 Cc1cc(cc(c1O)C)C(=O)NCC(C(C2C(C(CC(O2)(C
    (=O)O)OCC3C(C(C(C(O3)OC4C(OC(C(C4O)O)OCC
    N)CO)O)O)O)O)NC(=O)Cn5cc(nn5)C6CCCCC6)O)
    O; Cc1cc(cc(C)c1O)C(=O)NC[CH](O)[CH](O)[
    CH]2O[C](C[CH](O)[CH]2NC(=O)Cn3cc(nn3)C4
    CCCCC4)(OC[CH]5O[CH](O[CH]6[CH](O)[CH](O
    )[CH](OCCN)O[CH]6CO)[CH](O)[CH](O)[CH]5O
    )C(O)=O; C6CCCC(c5cn(CC(NC2C(C(C(O)CNC(c
    1cc(c(c(c1)C)O)C)=O)O)OC(CC2O)(C(O)=O)OC
    C3C(C(C(C(O3)OC4C(O)C(C(OC4CO)OCCN)O)O)O
    )O)=O)nn5)C6; Cc1cc(cc(c1O)C)C(=O)NC[C@H
    ]([C@H]([C@H]2[C@@H]([C@H](C[C@@](O2)(C(
    =O)O)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H]
    (O3)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)
    O)OCCN)CO)O)O)O)O)NC(=O)Cn5cc(nn5)C6CCCC
    C6)O)O; Cc1cc(cc(C)c1O)C(=O)NC[C@@H](O)[
    C@@H](O)[C@@H]2O[C@@](C[C@H](O)[C@H]2NC(
    =O)Cn3cc(nn3)C4CCCCC4)(OC[C@H]5O[C@@H](O
    [C@H]6[C@H](O)[C@@H](O)[C@H](OCCN)O[C@@H
    ]6CO)[C@H](O)[C@@H](O)[C@H]5O)C(O)=O    		 2-aminoethyl 5-{[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)acetyl]amino}-3,5,9-trideoxy-9-[(4-hydroxy-3,5-dimethylbenzene-1-carbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside
    20410
    FVQ
    ZINC000098208907    		 3 C14 H17 N O6 InChI=1S/C14H17NO6/c16-8-
    10-11(17)12(18)13(19)14(2
    1-10)20-6-2-4-9-3-1-5-15-
    7-9/h1,3,5,7,10-14,16-19H
    ,6,8H2/t10-,11-,12+,13+,1
    4+/m1/s1;
    GMPRLXFHQUHVDW-DGTMBMJNSA-N    		 OC[C@H]1O[C@H](OCC#Cc2cccnc2)[C@@H](O)[C
    @@H](O)[C@@H]1O; c1cc(cnc1)C#CCOC2C(C(C(
    C(O2)CO)O)O)O; C(#Cc1cccnc1)COC2OC(C(O)C
    (O)C2O)CO; OC[CH]1O[CH](OCC#Cc2cccnc2)[C
    H](O)[CH](O)[CH]1O; c1cc(cnc1)C#CCO[C@@H
    ]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O    		 3-(pyridin-3-yl)prop-2-yn-1-yl alpha-D-mannopyranoside;
    3-pyridin-3-ylprop-2-yn-1-yl alpha-D-mannopyranoside;
    D-MANNOSE ALPHA1O-PROPYNYL PYRIDINE;
    3-(pyridin-3-yl)prop-2-yn-1-yl alpha-D-mannoside;
    3-(pyridin-3-yl)prop-2-yn-1-yl D-mannoside;
    3-(pyridin-3-yl)prop-2-yn-1-yl mannoside
    20411
    FVR
    CHEMBL4449143    		 3 C26 H29 N5 O2 InChI=1S/C26H29N5O2/c1-30
    -15-20(19-8-10-22(11-9-19
    )33-17-18-6-4-3-5-7-18)14
    -21(16-30)28-26-29-23-12-
    13-27-24(23)25(32)31(26)2
    /h3-13,20-21,27H,14-17H2,
    1-2H3,(H,28,29)/t20-,21+/
    m0/s1;
    GUFVCUSKHSXTFY-LEWJYISDSA-N    		 CN1C[C@@H](C[C@@H](C1)c2ccc(OCc3ccccc3)c
    c2)NC4=Nc5cc[nH]c5C(=O)N4C; CN1C[CH](C[C
    H](C1)c2ccc(OCc3ccccc3)cc2)NC4=Nc5cc[nH]
    c5C(=O)N4C; CN1C[C@H](C[C@H](C1)NC2=Nc3c
    c[nH]c3C(=O)N2C)c4ccc(cc4)OCc5ccccc5; CN
    1CC(CC(C1)NC2=Nc3cc[nH]c3C(=O)N2C)c4ccc(
    cc4)OCc5ccccc5    		 3-methyl-2-[[(3R,5R)-1-methyl-5-(4-phenylmethoxyphenyl)piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
    20412
    FVS
    ZINC000003926298    		 1 C32 H47 F5 O3 S InChI=1S/C32H47F5O3S/c1-3
    0-17-15-26-25-12-11-24(38
    )21-23(25)20-22(29(26)27(
    30)13-14-28(30)39)10-7-5-
    3-2-4-6-8-18-41(40)19-9-1
    6-31(33,34)32(35,36)37/h1
    1-12,21-22,26-29,38-39H,2
    -10,13-20H2,1H3/t22-,26-,
    27+,28+,29-,30+,41-/m1/s1;
    VWUXBMIQPBEWFH-CIAKRVSBSA-N    		 C[C]12CC[CH]3[CH]([CH](CCCCCCCCC[S](=O)C
    CCC(F)(F)C(F)(F)F)Cc4cc(O)ccc34)[CH]1CC[
    CH]2O; C[C@]12CC[C@H]3[C@@H]([C@H](CCCCC
    CCCC[S@@](=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)
    ccc34)[C@@H]1CC[C@@H]2O; C[C@]12CC[C@@H]
    3c4ccc(cc4C[C@H]([C@H]3[C@@H]1CC[C@@H]2O
    )CCCCCCCCC[S@@](=O)CCCC(C(F)(F)F)(F)F)O;
    FC(F)(F)C(F)(F)CCCS(=O)CCCCCCCCCC2Cc1c(
    ccc(O)c1)C3C2C4C(C)(CC3)C(O)CC4; CC12CCC
    3c4ccc(cc4CC(C3C1CCC2O)CCCCCCCCCS(=O)CCC
    C(C(F)(F)F)(F)F)O    		 (7beta,9beta,13alpha,17beta)-7-{9-[(R)-(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17-diol;
    Fulvestrant
    20413
    FVT
    CHEMBL601
    DB00855
    ZINC000003782550    		 1 C5 H9 N O3 InChI=1S/C5H9NO3/c6-3-4(7
    )1-2-5(8)9/h1-3,6H2,(H,8,
    9);
    ZGXJTSGNIOSYLO-UHFFFAOYSA-N    		 C(CC(=O)O)C(=O)CN; NCC(=O)CCC(O)=O 5-azanyl-4-oxidanylidene-pentanoic acid
    20414
    FVV
    CHEMBL1624889
    ZINC000004334103    		 1 C17 H16 F N3 InChI=1S/C17H16FN3/c18-14
    -8-6-13(7-9-14)12-21-16-5
    -2-1-4-15(16)20-11-3-10-1
    9-17(20)21/h1-2,4-9H,3,10
    -12H2;
    LXOFDRFYSDHQTI-UHFFFAOYSA-N    		 Fc1ccc(CN2c3ccccc3N4CCCN=C24)cc1; c4(ccc
    (CN3C=1N(CCCN=1)c2c3cccc2)cc4)F; c1ccc2c
    (c1)N3CCCN=C3N2Cc4ccc(cc4)F    		 10-[(4-fluorophenyl)methyl]-2,3,4,10-tetrahydropyrimido[1,2-a]benzimidazole
    20415
    FVW
    CHEMBL4284995    		 1 C18 H23 F N4 O8 InChI=1S/C18H23FN4O8/c1-2
    3(10-5-7-13(19)20-9-10)14
    (24)4-2-3-11(16(27)28)21-
    18(31)22-12(17(29)30)6-8-
    15(25)26/h5,7,9,11-12H,2-
    4,6,8H2,1H3,(H,25,26)(H,2
    7,28)(H,29,30)(H2,21,22,3
    1)/t11-,12-/m0/s1;
    UUDMXDXHNXMSOT-RYUDHWBXSA-N    		 CN(C(=O)CCC[C@H](NC(=O)N[C@@H](CCC(O)=O)
    C(O)=O)C(O)=O)c1ccc(F)nc1; CN(c1ccc(nc1)
    F)C(=O)CCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=
    O)O; CN(C(=O)CCC[CH](NC(=O)N[CH](CCC(O)=
    O)C(O)=O)C(O)=O)c1ccc(F)nc1; CN(c1ccc(nc
    1)F)C(=O)CCC[C@@H](C(=O)O)NC(=O)N[C@@H](
    CCC(=O)O)C(=O)O    		 (2~{S})-2-[[(2~{S})-6-[(6-fluoranylpyridin-3-yl)-methyl-amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
    20416
    FVX
    CHEMBL814
    DB00176
    ZINC000003872605    		 3 C15 H21 F3 N2 O2 InChI=1S/C15H21F3N2O2/c1-
    21-10-3-2-4-14(20-22-11-9
    -19)12-5-7-13(8-6-12)15(1
    6,17)18/h5-8H,2-4,9-11,19
    H2,1H3/b20-14+;
    CJOFXWAVKWHTFT-XSFVSMFZSA-N    		 COCCCC/C(=N\OCCN)/c1ccc(cc1)C(F)(F)F; CO
    CCCCC(=NOCCN)c1ccc(cc1)C(F)(F)F; COCCCC\
    C(=N/OCCN)c1ccc(cc1)C(F)(F)F; FC(F)(F)c1
    ccc(\C(=N\OCCN)CCCCOC)cc1    		 Fluvoxamine;
    2-[({(1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}amino)oxy]ethanamine
    20417
    FVY
    CHEMBL4203733    		 1 C16 H15 Cl F N3 InChI=1S/C16H15ClFN3/c1-9
    -5-14-15(6-10(9)2)21(16(1
    9)20-14)8-11-3-4-13(18)12
    (17)7-11/h3-7H,8H2,1-2H3,
    (H2,19,20);
    XXDDSHXUGVBBOJ-UHFFFAOYSA-N    		 Cc1cc2c(cc1C)n(c(n2)N)Cc3ccc(c(c3)Cl)F;
    Cc1cc2nc(N)n(Cc3ccc(F)c(Cl)c3)c2cc1C; c1
    c(c(cc2nc(n(c12)Cc3ccc(c(c3)Cl)F)N)C)C    		 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-1H-benzimidazol-2-amine
    20418
    FVZ
    CHEMBL4291782    		 1 C18 H22 F N3 O8 InChI=1S/C18H22FN3O8/c19-
    10-4-6-11(7-5-10)20-14(23
    )3-1-2-12(16(26)27)21-18(
    30)22-13(17(28)29)8-9-15(
    24)25/h4-7,12-13H,1-3,8-9
    H2,(H,20,23)(H,24,25)(H,2
    6,27)(H,28,29)(H2,21,22,3
    0)/t12-,13-/m0/s1;
    CKNIHKIYCHYOOG-STQMWFEESA-N    		 OC(=O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)Nc1c
    cc(F)cc1)C(O)=O)C(O)=O; c1cc(ccc1NC(=O)C
    CCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)F; c
    1cc(ccc1NC(=O)CCC[C@@H](C(=O)O)NC(=O)N[C
    @@H](CCC(=O)O)C(=O)O)F; OC(=O)CC[CH](NC(
    =O)N[CH](CCCC(=O)Nc1ccc(F)cc1)C(O)=O)C(O
    )=O    		 (2~{S})-2-[[(2~{S})-6-[(4-fluorophenyl)amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
    20419
    FW1    		 1 C23 H36 O6 InChI=1S/C23H36O6/c1-12(1
    0-29-14(3)24)17-8-19(25)2
    3(4)9-18-15(11-28-5)6-7-1
    6(18)13(2)21(26)22(27)20(
    17)23/h9,12-13,15-16,19,2
    1-22,25-27H,6-8,10-11H2,1
    -5H3/b18-9-/t12-,13-,15-,
    16+,19+,21-,22-,23+/m1/s1;
    JWXDGEQLSBXQMO-FXMNBVRKSA-N    		 CC1C2CCC(C2=CC3(C(CC(=C3C(C1O)O)C(C)COC(
    =O)C)O)C)COC; COC[CH]1CC[CH]2[CH](C)[CH]
    (O)[CH](O)C3=C(C[CH](O)[C]3(C)C=C12)[CH]
    (C)COC(C)=O; O=C(OCC(C2=C1C(O)C(O)C(C3C(
    =CC1(C)C(O)C2)C(CC3)COC)C)C)C; C[C@@H]1[
    C@@H]\2CC[C@@H](/C2=C/[C@]3([C@H](CC(=C3
    [C@H]([C@@H]1O)O)[C@H](C)COC(=O)C)O)C)CO
    C; COC[C@H]1CC[C@H]\2[C@@H](C)[C@@H](O)[
    C@H](O)C3=C(C[C@H](O)[C@]3(C)\C=C1\2)[C@
    H](C)COC(C)=O    		 Fusicoccin A aglycone;
    (2S)-2-[(1S,4R,5R,6R,6aS,9S,9aE,10aR)-1,4,5-trihydroxy-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydr odicyclopenta[a,d][8]annulen-3-yl]propyl acetate
    20420
    FW2
    ZINC000001532571    		 2 C6 H10 O6 InChI=1S/C6H10O6/c7-2-5(1
    0)3(8)1-4(9)6(11)12/h3,5,
    7-8,10H,1-2H2,(H,11,12)/t
    3-,5+/m1/s1;
    WPAMZTWLKIDIOP-WUJLRWPWSA-N    		 OC[CH](O)[CH](O)CC(=O)C(O)=O; C([C@H]([C
    @H](CO)O)O)C(=O)C(=O)O; C(C(C(CO)O)O)C(=
    O)C(=O)O; OC[C@H](O)[C@H](O)CC(=O)C(O)=O    		 L-2-keto-3deoxy-gluconate
    20421
    FW3    		 2 C27 H28 Cl N3 O2 S2 InChI=1S/C27H28ClN3O2S2/c
    28-25-16-21(6-8-24(25)22-
    4-2-1-3-5-22)18-29-13-10-
    20-11-14-31(15-12-20)35(3
    2,33)23-7-9-26-27(17-23)3
    4-19-30-26/h1-9,16-17,19-
    20,29H,10-15,18H2;
    VHVPHPDCJZMZGQ-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc(cc2Cl)CNCCC3CCN(CC3)S(=O
    )(=O)c4ccc5c(c4)scn5; Clc1cc(CNCCC2CCN(C
    C2)[S](=O)(=O)c3ccc4ncsc4c3)ccc1c5ccccc5    		 2-[1-(1,3-benzothiazol-6-ylsulfonyl)piperidin-4-yl]-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]ethanamine
    20422
    FW4
    CHEMBL4210860    		 1 C20 H22 Cl F N4 InChI=1S/C20H22ClFN4/c1-1
    3-9-18-19(10-14(13)2)26(1
    2-15-3-4-17(22)16(21)11-1
    5)20(24-18)25-7-5-23-6-8-
    25/h3-4,9-11,23H,5-8,12H2
    ,1-2H3;
    BQDQIRCHYJZDPW-UHFFFAOYSA-N    		 Cc1cc2nc(N3CCNCC3)n(Cc4ccc(F)c(Cl)c4)c2c
    c1C; Cc2cc3n(Cc1cc(Cl)c(cc1)F)c(nc3cc2C)
    N4CCNCC4; Cc1cc2c(cc1C)n(c(n2)N3CCNCC3)C
    c4ccc(c(c4)Cl)F    		 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-(piperazin-1-yl)-1H-benzimidazole
    20423
    FW5
    ZINC000001866958    		 1 C4 H10 O3 InChI=1S/C4H10O3/c1-7-3-4
    (6)2-5/h4-6H,2-3H2,1H3/t4
    -/m0/s1;
    PSJBSUHYCGQTHZ-BYPYZUCNSA-N    		 COCC(CO)O; COC[C@H](CO)O; COC[CH](O)CO;
    COC[C@@H](O)CO    		 (2~{S})-3-methoxypropane-1,2-diol
    20424
    FW6    		 2 C8 H11 O4 P InChI=1S/C8H11O4P/c1-2-7-
    4-3-5-8(6-7)12-13(9,10)11
    /h3-6H,2H2,1H3,(H2,9,10,1
    1);
    IEFUTYQGHXXRLJ-UHFFFAOYSA-N    		 CCc1cccc(O[P](O)(O)=O)c1; CCc1cccc(c1)OP
    (=O)(O)O    		 (3-ethylphenyl) dihydrogen phosphate
    20425
    FW7
    CHEMBL4217465    		 1 C18 H17 Cl2 F N4 InChI=1S/C18H17Cl2FN4/c19
    -13-2-4-16-17(10-13)25(11
    -12-1-3-15(21)14(20)9-12)
    18(23-16)24-7-5-22-6-8-24
    /h1-4,9-10,22H,5-8,11H2;
    JKACBCFXETVIIK-UHFFFAOYSA-N    		 c1cc(c(cc1Cn2c3cc(ccc3nc2N4CCNCC4)Cl)Cl)
    F; Fc1ccc(Cn2c3cc(Cl)ccc3nc2N4CCNCC4)cc1
    Cl; c1c(cc(Cl)c(c1)F)Cn3c(nc2ccc(Cl)cc23
    )N4CCNCC4    		 6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazole
    20426
    FW8
    CHEMBL4443468    		 2 C35 H35 N9 O2 InChI=1S/C35H35N9O2/c45-3
    4-25-10-7-13-28(32(25)30-
    14-5-6-18-44(30)34)39-35(
    46)40-31-20-22(15-16-36-3
    1)29-21-43(42-41-29)19-17
    -37-33-23-8-1-3-11-26(23)
    38-27-12-4-2-9-24(27)33/h
    1,3,7-8,10-11,13,15-16,20
    -21,30H,2,4-6,9,12,14,17-
    19H2,(H,37,38)(H2,36,39,4
    0,46)/t30-/m0/s1;
    BNBWNJAILLASJW-PMERELPUSA-N    		 O=C(Nc1cc(ccn1)c2cn(CCNc3c4CCCCc4nc5cccc
    c35)nn2)Nc6cccc7C(=O)N8CCCC[CH]8c67; O=C
    (Nc1cc(ccn1)c2cn(CCNc3c4CCCCc4nc5ccccc35
    )nn2)Nc6cccc7C(=O)N8CCCC[C@H]8c67; c1ccc
    2c(c1)c(c3c(n2)CCCC3)NCCn4cc(nn4)c5ccnc(
    c5)NC(=O)Nc6cccc7c6C8CCCCN8C7=O; c1ccc2c
    (c1)c(c3c(n2)CCCC3)NCCn4cc(nn4)c5ccnc(c5
    )NC(=O)Nc6cccc7c6[C@@H]8CCCCN8C7=O    		 1-[(10~{b}~{S})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{H}-pyrido[2,1-a]isoindol-10-yl]-3-[4-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pyridin-2-yl]urea
    20427
    FW9
    CHEMBL4303671
    ZINC000044063027    		 2 C19 H18 N4 O3 InChI=1S/C19H18N4O3/c1-24
    -14-4-2-3-13(8-14)15-9-18
    (23-19(20)22-15)21-10-12-
    5-6-16-17(7-12)26-11-25-1
    6/h2-9H,10-11H2,1H3,(H3,2
    0,21,22,23);
    FABQUVYDAXWUQP-UHFFFAOYSA-N    		 COc1cccc(c1)c2cc(nc(n2)N)NCc3ccc4c(c3)OC
    O4; COc1cccc(c1)c2cc(NCc3ccc4OCOc4c3)nc(
    N)n2    		 N4-(1,3-benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine
    20428
    FWA
    CHEMBL4213025    		 1 C26 H32 Cl F N6 InChI=1S/C26H32ClFN6/c1-1
    7-8-19(9-18(2)23(17)28)12
    -34-22-11-20(27)10-21(32-
    6-4-31(3)5-7-32)24(22)30-
    25(34)33-15-26(16-33)13-2
    9-14-26/h8-11,29H,4-7,12-
    16H2,1-3H3;
    JWZAQUXBYYOGFA-UHFFFAOYSA-N    		 N1(CCN(CC1)C)c2cc(Cl)cc6c2nc(N3CC4(C3)CN
    C4)n6Cc5cc(C)c(c(C)c5)F; Cc1cc(cc(c1F)C)
    Cn2c3cc(cc(c3nc2N4CC5(C4)CNC5)N6CCN(CC6)
    C)Cl; CN1CCN(CC1)c2cc(Cl)cc3n(Cc4cc(C)c(
    F)c(C)c4)c(nc23)N5CC6(CNC6)C5    		 6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole
    20429
    FWB    		 1 C10 H12 F3 N O InChI=1S/C10H12F3NO/c1-6(
    14)2-7-3-8(10(11,12)13)5-
    9(15)4-7/h3-6,15H,2,14H2,
    1H3/t6-/m0/s1;
    STNBHVRWYKPOSM-LURJTMIESA-N    		 C[C@@H](Cc1cc(cc(c1)O)C(F)(F)F)N; C[C@H]
    (N)Cc1cc(O)cc(c1)C(F)(F)F; CC(Cc1cc(cc(c
    1)O)C(F)(F)F)N; C[CH](N)Cc1cc(O)cc(c1)C(
    F)(F)F    		 3-[(2~{S})-2-azanylpropyl]-5-(trifluoromethyl)phenol
    20430
    FWC
    ZINC000096077705    		 1 C29 H43 N8 O17 P3 S InChI=1S/C29H43N8O17P3S/c
    1-29(2,23(40)26(41)33-9-8
    -19(38)32-10-11-58-28(42)
    16-6-4-5-7-17(16)31-3)13-
    51-57(48,49)54-56(46,47)5
    0-12-18-22(53-55(43,44)45
    )21(39)27(52-18)37-15-36-
    20-24(30)34-14-35-25(20)3
    7/h4-7,14-15,18,21-23,27,
    31,39-40H,8-13H2,1-3H3,(H
    ,32,38)(H,33,41)(H,46,47)
    (H,48,49)(H2,30,34,35)(H2
    ,43,44,45)/t18-,21-,22-,2
    3+,27-/m1/s1;
    DYCZFHXLKCLDQL-SXQYHYLKSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCSC(=O)c4ccccc4NC)O; CNc1ccccc1C(=O)S
    CCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=
    O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O[
    P](O)(O)=O)n3cnc4c(N)ncnc34; CC(C)(COP(=
    O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H
    ](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C
    (=O)NCCC(=O)NCCSC(=O)c4ccccc4NC)O; CNc1c
    cccc1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(
    C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](
    [C@H](O)[C@@H]2O[P](O)(O)=O)n3cnc4c(N)nc
    nc34    		 N-Methylanthraniloyl-CoA
    20431
    FWD
    CHEMBL123132
    DB02966
    ZINC000002530708    		 17 C7 H8 F N3 O4 InChI=1S/C7H8FN3O4/c8-3-1
    -11(2-4(9)6(13)14)7(15)10
    -5(3)12/h1,4H,2,9H2,(H,13
    ,14)(H,10,12,15)/t4-/m0/s
    1;
    DBWPFHJYSTVBCZ-BYPYZUCNSA-N    		 O=C(O)C(N)CN1C=C(F)C(=O)NC1=O; N[C@@H](C
    N1C=C(F)C(=O)NC1=O)C(O)=O; C1=C(C(=O)NC(
    =O)N1C[C@@H](C(=O)O)N)F; N[CH](CN1C=C(F)
    C(=O)NC1=O)C(O)=O; C1=C(C(=O)NC(=O)N1CC(
    C(=O)O)N)F    		 2-AMINO-3-(5-FLUORO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID;
    FLUORO-WILLARDIINE
    20432
    FWE    		 2 C44 H38 N6 O12 InChI=1S/C44H38N6O12/c1-2
    2(20-23-4-14-28(51)15-5-2
    3)39(54)46-26-10-6-24(7-1
    1-26)41(56)49-33-21-34(45
    )50(43(33)58)27-12-8-25(9
    -13-27)40(55)47-31-18-16-
    29(35(52)37(31)61-2)42(57
    )48-32-19-17-30(44(59)60)
    36(53)38(32)62-3/h4-21,33
    ,51-53H,45H2,1-3H3,(H,46,
    54)(H,47,55)(H,48,57)(H,4
    9,56)(H,59,60)/b22-20+/t3
    3-/m0/s1;
    VHKFIJVTNPVMBS-QCKJEFJWSA-N    		 CC(=Cc1ccc(cc1)O)C(=O)Nc2ccc(cc2)C(=O)NC
    3C=C(N(C3=O)c4ccc(cc4)C(=O)Nc5ccc(c(c5OC
    )O)C(=O)Nc6ccc(c(c6OC)O)C(=O)O)N; COc1c(
    O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(cc3)N4C(
    =C[CH](NC(=O)c5ccc(NC(=O)C(C)=Cc6ccc(O)c
    c6)cc5)C4=O)N)c(OC)c2O)C(O)=O; COc1c(O)c
    (ccc1NC(=O)c2ccc(NC(=O)c3ccc(cc3)N4C(=C[
    C@H](NC(=O)c5ccc(NC(=O)C(/C)=C/c6ccc(O)c
    c6)cc5)C4=O)N)c(OC)c2O)C(O)=O; C/C(=C\c1
    ccc(cc1)O)/C(=O)Nc2ccc(cc2)C(=O)N[C@H]3C
    =C(N(C3=O)c4ccc(cc4)C(=O)Nc5ccc(c(c5OC)O
    )C(=O)Nc6ccc(c(c6OC)O)C(=O)O)N
    20433
    FWF
    ZINC000098208908    		 38 C24 H36 N2 O4 S2 InChI=1S/C24H36N2O4S2/c1-
    17(2)31(27,28)25-15-19(5)
    21-7-11-23(12-8-21)24-13-
    9-22(10-14-24)20(6)16-26-
    32(29,30)18(3)4/h7-14,17-
    20,25-26H,15-16H2,1-6H3/t
    19-,20-/m0/s1;
    HGLQSTHVRKGLQP-PMACEKPBSA-N    		 CC(C)S(=O)(=O)NCC(C)c1ccc(cc1)c2ccc(cc2)
    C(C)CNS(=O)(=O)C(C)C; CC(C)[S](=O)(=O)NC
    [CH](C)c1ccc(cc1)c2ccc(cc2)[CH](C)CN[S](
    =O)(=O)C(C)C; O=S(=O)(NCC(c2ccc(c1ccc(cc
    1)C(CNS(=O)(=O)C(C)C)C)cc2)C)C(C)C; C[C@
    @H](CNS(=O)(=O)C(C)C)c1ccc(cc1)c2ccc(cc2
    )[C@@H](C)CNS(=O)(=O)C(C)C; CC(C)[S](=O)
    (=O)NC[C@H](C)c1ccc(cc1)c2ccc(cc2)[C@@H]
    (C)CN[S](=O)(=O)C(C)C    		 N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dipropane-2-sulfonamide
    20434
    FWG
    CHEMBL4542419    		 1 C21 H27 N3 O3 S InChI=1S/C21H27N3O3S/c25-
    21(17-6-3-1-2-4-7-17)23-1
    2-14-24(15-13-23)28(26,27
    )20-9-5-8-18-16-22-11-10-
    19(18)20/h5,8-11,16-17H,1
    -4,6-7,12-15H2;
    BNXUOKAWQPMNQC-UHFFFAOYSA-N    		 O=C(C1CCCCCC1)N2CCN(CC2)[S](=O)(=O)c3ccc
    c4cnccc34; c1cc2cnccc2c(c1)S(=O)(=O)N3CC
    N(CC3)C(=O)C4CCCCCC4; C1CN(CCN1C(=O)C2CC
    CCCC2)S(=O)(=O)c4c3ccncc3ccc4    		 cycloheptyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone
    20435
    FWH
    CHEMBL4584494    		 4 C25 H20 N2 InChI=1S/C25H20N2/c1-16-1
    4-21(19-8-4-6-10-23(19)26
    -16)17(2)18-12-13-25-22(1
    5-18)20-9-5-7-11-24(20)27
    (25)3/h4-15H,2H2,1,3H3;
    QFMFGYHKBRNDLH-UHFFFAOYSA-N    		 Cc1cc(c2ccccc2n1)C(=C)c3ccc4c(c3)c5ccccc
    5n4C; Cn1c2ccccc2c3cc(ccc13)C(=C)c4cc(C)
    nc5ccccc45    		 9-methyl-3-[1-(2-methylquinolin-4-yl)ethenyl]carbazole
    20436
    FWI    		 3 C23 H38 N4 O10 S InChI=1S/C23H38N4O10S/c1-
    13(2)8-16(26-21(31)36-12-
    14-10-27(11-14)22(32)37-2
    3(3,4)5)19(29)25-17(20(30
    )38(33,34)35)9-15-6-7-24-
    18(15)28/h6-7,13-17,20,30
    H,8-12H2,1-5H3,(H,24,28)(
    H,25,29)(H,26,31)(H,33,34
    ,35)/t15-,16-,17-,20?/m0/
    s1;
    WDYXMIZDWOFVQK-HTCLRFROSA-N    		 CC(C)C[CH](NC(=O)OCC1CN(C1)C(=O)OC(C)(C)
    C)C(=O)N[CH](C[CH]2C=CNC2=O)[CH](O)[S](O
    )(=O)=O; CC(C)C[C@H](NC(=O)OCC1CN(C1)C(=
    O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]2C=CNC2=
    O)[C@H](O)[S](O)(=O)=O; CC(C)C[C@@H](C(=
    O)N[C@@H](C[C@@H]1C=CNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCC2CN(C2)C(=O)OC(C)(C)C; CC(C)(
    C)OC(=O)N1CC(COC(=O)NC(CC(C)C)C(=O)NC(CC
    2C=CNC2=O)C(O)S(=O)(=O)O)C1; CC(C)CC(C(=
    O)NC(CC1C=CNC1=O)C(O)S(=O)(=O)O)NC(=O)OC
    C2CN(C2)C(=O)OC(C)(C)C    		 (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid
    20437
    FWJ
    CHEMBL4514261    		 1 C21 H20 F N3 O3 S InChI=1S/C21H20FN3O3S/c22
    -18-6-4-16(5-7-18)14-21(2
    6)24-10-12-25(13-11-24)29
    (27,28)20-3-1-2-17-15-23-
    9-8-19(17)20/h1-9,15H,10-
    14H2;
    MVUOZWVYTYXUCV-UHFFFAOYSA-N    		 c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)
    Cc4ccc(cc4)F; Fc1ccc(CC(=O)N2CCN(CC2)[S]
    (=O)(=O)c3cccc4cnccc34)cc1; C1CN(CCN1C(C
    c2ccc(F)cc2)=O)S(c4c3ccncc3ccc4)(=O)=O    		 2-(4-fluorophenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one
    20438
    FWK    		 10 C11 H15 N5 O3 InChI=1S/C11H15N5O3/c1-2-
    5-7(17)8(18)11(19-5)16-4-
    15-6-9(12)13-3-14-10(6)16
    /h3-5,7-8,11,17-18H,2H2,1
    H3,(H2,12,13,14)/t5-,7-,8
    -,11-/m1/s1;
    RLOSCLOIJYLPHI-IOSLPCCCSA-N    		 CC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncn
    c23; CC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c
    nc3c(N)ncnc23; CC[C@@H]1[C@H]([C@H]([C@@
    H](O1)n2cnc3c2ncnc3N)O)O; CCC1C(C(C(O1)n
    2cnc3c2ncnc3N)O)O    		 (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-ethyl-oxolane-3,4-diol
    20439
    FWL    		 2 C10 H13 I N2 O4 InChI=1S/C10H13IN2O4/c11-
    10-5(1-2-8(14)15)6(3-9(16
    )17)7(4-12)13-10/h13H,1-4
    ,12H2,(H,14,15)(H,16,17);
    SQCPKOTYDSJOKL-UHFFFAOYSA-N    		 NCc1[nH]c(I)c(CCC(O)=O)c1CC(O)=O; C(CC(=
    O)O)c1c(c([nH]c1I)CN)CC(=O)O    		 3-[5-(aminomethyl)-4-(carboxymethyl)-2-iodo-1H-pyrrol-3-yl]propanoic acid;
    2-iodoporphobilinogen
    20440
    FWM
    CHEMBL4513396    		 1 C21 H27 N3 O3 S InChI=1S/C21H27N3O3S/c25-
    21(15-17-5-2-1-3-6-17)23-
    11-13-24(14-12-23)28(26,2
    7)20-8-4-7-18-16-22-10-9-
    19(18)20/h4,7-10,16-17H,1
    -3,5-6,11-15H2;
    CUMYYEWYWPAOFL-UHFFFAOYSA-N    		 C1CN(CCN1C(=O)CC2CCCCC2)S(=O)(=O)c4c3ccn
    cc3ccc4; O=C(CC1CCCCC1)N2CCN(CC2)[S](=O)
    (=O)c3cccc4cnccc34; c1cc2cnccc2c(c1)S(=O
    )(=O)N3CCN(CC3)C(=O)CC4CCCCC4    		 2-cyclohexyl-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one
    20441
    FWN
    CHEMBL1900144
    ZINC000002041050    		 2 C8 H18 O4 InChI=1S/C8H18O4/c1-2-10-
    5-6-12-8-7-11-4-3-9/h9H,2
    -8H2,1H3;
    WFSMVVDJSNMRAR-UHFFFAOYSA-N    		 CCOCCOCCOCCO 2-[2-(2-ethoxyethoxy)ethoxy]ethanol
    20442
    FWO
    ZINC000002522597    		 4 C10 H18 N2 O5 InChI=1S/C10H18N2O5/c1-5(
    2)3-7(10(16)17)12-8(13)4-
    6(11)9(14)15/h5-7H,3-4,11
    H2,1-2H3,(H,12,13)(H,14,1
    5)(H,16,17)/t6-,7-/m0/s1;
    IYJILWQAFPUBHP-BQBZGAKWSA-N    		 CC(C)CC(C(=O)O)NC(=O)CC(C(=O)O)N; CC(C)C
    [C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)N; CC
    (C)C[CH](NC(=O)C[CH](N)C(O)=O)C(O)=O; CC
    (C)C[C@H](NC(=O)C[C@H](N)C(O)=O)C(O)=O    		 (2S)-2-[[(3S)-3-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoic acid
    20443
    FWP
    CHEMBL4467164    		 1 C23 H25 N3 O5 S InChI=1S/C23H25N3O5S/c1-3
    0-19-7-6-17(21(15-19)31-2
    )14-23(27)25-10-12-26(13-
    11-25)32(28,29)22-5-3-4-1
    8-16-24-9-8-20(18)22/h3-9
    ,15-16H,10-14H2,1-2H3;
    MEHDVSZDAVOOKI-UHFFFAOYSA-N    		 COc1ccc(CC(=O)N2CCN(CC2)[S](=O)(=O)c3ccc
    c4cnccc34)c(OC)c1; COc1ccc(c(c1)OC)CC(=O
    )N2CCN(CC2)S(=O)(=O)c3cccc4c3ccnc4; C1CN
    (CCN1C(Cc2c(cc(OC)cc2)OC)=O)S(=O)(=O)c4c
    3ccncc3ccc4    		 2-(2,4-dimethoxyphenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one
    20444
    FWQ    		 2 C42 H30 O24 S6 InChI=1S/C42H36O24S6/c43-
    37-19-1-20-8-32(68(52,53)
    54)10-22(38(20)44)3-24-12
    -34(70(58,59)60)14-26(40(
    24)46)5-28-16-36(72(64,65
    )66)18-30(42(28)48)6-29-1
    7-35(71(61,62)63)15-27(41
    (29)47)4-25-13-33(69(55,5
    6)57)11-23(39(25)45)2-21(
    37)9-31(7-19)67(49,50)51/
    h7-18,43-48H,1-6H2,(H,49,
    50,51)(H,52,53,54)(H,55,5
    6,57)(H,58,59,60)(H,61,62
    ,63)(H,64,65,66)/p-6;
    BXOUPTJVBGEDIR-UHFFFAOYSA-H    		 Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc6cc(cc
    (Cc7cc(cc(Cc1cc(c2)[S]([O-])(=O)=O)c7O)[
    S]([O-])(=O)=O)c6O)[S]([O-])(=O)=O)c5O)[
    S]([O-])(=O)=O)c4O)[S]([O-])(=O)=O)c3O)[
    S]([O-])(=O)=O; c1c(cc2c(c1Cc3cc(cc(c3O)
    Cc4cc(cc(c4O)Cc5cc(cc(c5O)Cc6cc(cc(c6O)C
    c7cc(cc(c7O)C2)S(=O)(=O)[O-])S(=O)(=O)[O
    -])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)
    [O-])O)S(=O)(=O)[O-]    		 p-sulfonatocalix[6]arene
    20445
    FWR
    CHEMBL5185177    		 1 C15 H21 N3 O S InChI=1S/C15H21N3OS/c1-4-
    11-14(10(3)19)9(2)17-15(1
    1)12-8-20-13(18-12)6-5-7-
    16/h8,17H,4-7,16H2,1-3H3;
    BNBLIFSAGIHMCH-UHFFFAOYSA-N    		 CCc1c(c([nH]c1c2csc(n2)CCCN)C)C(=O)C; CC
    c1c([nH]c(C)c1C(C)=O)c2csc(CCCN)n2    		 1-[5-[2-(3-azanylpropyl)-1,3-thiazol-4-yl]-4-ethyl-2-methyl-1~{H}-pyrrol-3-yl]ethanone
    20446
    FWS    		 1 C22 H22 N4 O5 S InChI=1S/C22H22N4O5S/c1-1
    5-13-25(32(28,29)21-4-2-3
    -16-12-23-8-7-18(16)21)9-
    10-26(15)22(27)24-17-5-6-
    19-20(11-17)31-14-30-19/h
    2-8,11-12,15H,9-10,13-14H
    2,1H3,(H,24,27)/t15-/m0/s
    1;
    JSXIXDYOQGCEHK-HNNXBMFYSA-N    		 c15OCOc1ccc(NC(N2C(C)CN(CC2)S(c4c3ccncc3
    ccc4)(=O)=O)=O)c5; C[C@H]1CN(CCN1C(=O)Nc
    2ccc3OCOc3c2)[S](=O)(=O)c4cccc5cnccc45;
    C[CH]1CN(CCN1C(=O)Nc2ccc3OCOc3c2)[S](=O)
    (=O)c4cccc5cnccc45; C[C@H]1CN(CCN1C(=O)N
    c2ccc3c(c2)OCO3)S(=O)(=O)c4cccc5c4ccnc5;
    CC1CN(CCN1C(=O)Nc2ccc3c(c2)OCO3)S(=O)(=
    O)c4cccc5c4ccnc5    		 (2S)-N-(2H-1,3-benzodioxol-5-yl)-4-[(isoquinolin-5-yl)sulfonyl]-2-methylpiperazine-1-carboxamide
    20447
    FWT    		 0 C56 H40 O32 S8 InChI=1S/C56H48O32S8/c57-
    49-25-1-26-10-42(90(68,69
    )70)12-28(50(26)58)3-30-1
    4-44(92(74,75)76)16-32(52
    (30)60)5-34-18-46(94(80,8
    1)82)20-36(54(34)62)7-38-
    22-48(96(86,87)88)24-40(5
    6(38)64)8-39-23-47(95(83,
    84)85)21-37(55(39)63)6-35
    -19-45(93(77,78)79)17-33(
    53(35)61)4-31-15-43(91(71
    ,72)73)13-29(51(31)59)2-2
    7(49)11-41(9-25)89(65,66)
    67/h9-24,57-64H,1-8H2,(H,
    65,66,67)(H,68,69,70)(H,7
    1,72,73)(H,74,75,76)(H,77
    ,78,79)(H,80,81,82)(H,83,
    84,85)(H,86,87,88)/p-8;
    KCEGJGDGMRAJEP-UHFFFAOYSA-F    		 Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc6cc(cc
    (Cc7cc(cc(Cc8cc(cc(Cc9cc(cc(Cc1cc(c2)[S]
    ([O-])(=O)=O)c9O)[S]([O-])(=O)=O)c8O)[S]
    ([O-])(=O)=O)c7O)[S]([O-])(=O)=O)c6O)[S]
    ([O-])(=O)=O)c5O)[S]([O-])(=O)=O)c4O)[S]
    ([O-])(=O)=O)c3O)[S]([O-])(=O)=O; c1c(cc
    2c(c1Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5cc(cc(
    c5O)Cc6cc(cc(c6O)Cc7cc(cc(c7O)Cc8cc(cc(c
    8O)Cc9cc(cc(c9O)C2)S(=O)(=O)[O-])S(=O)(=
    O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)
    (=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])O)S
    (=O)(=O)[O-]    		 p-sulfonatocalix[8]arene
    20448
    FWU    		 2 C27 H28 Cl N3 O2 S InChI=1S/C27H28ClN3O2S/c2
    8-26-18-21(12-13-24(26)22
    -8-3-1-4-9-22)19-29-15-5-
    2-6-16-31-34(32,33)27-11-
    7-10-23-20-30-17-14-25(23
    )27/h1,3-4,7-14,17-18,20,
    29,31H,2,5-6,15-16,19H2;
    SPGSRHRSSFONGK-UHFFFAOYSA-N    		 Clc1cc(CNCCCCCN[S](=O)(=O)c2cccc3cnccc23
    )ccc1c4ccccc4; c1ccc(cc1)c2ccc(cc2Cl)CNC
    CCCCNS(=O)(=O)c3cccc4c3ccnc4    		 ~{N}-[5-[(3-chloranyl-4-phenyl-phenyl)methylamino]pentyl]isoquinoline-5-sulfonamide
    20449
    FWV
    CHEMBL4472495    		 1 C20 H18 Cl2 N4 O3 S InChI=1S/C20H18Cl2N4O3S/c
    21-16-4-2-5-17(19(16)22)2
    4-20(27)25-9-11-26(12-10-
    25)30(28,29)18-6-1-3-14-1
    3-23-8-7-15(14)18/h1-8,13
    H,9-12H2,(H,24,27);
    OPIJBEYHDBKGKX-UHFFFAOYSA-N    		 Clc1cccc(NC(=O)N2CCN(CC2)[S](=O)(=O)c3cc
    cc4cnccc34)c1Cl; c1cc2cnccc2c(c1)S(=O)(=
    O)N3CCN(CC3)C(=O)Nc4cccc(c4Cl)Cl; C(=O)(
    Nc1cccc(Cl)c1Cl)N2CCN(CC2)S(c4c3ccncc3cc
    c4)(=O)=O    		 N-(2,3-dichlorophenyl)-4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carboxamide
    20450
    FWW    		 2 C44 H37 N5 O13 InChI=1S/C44H37N5O13/c1-2
    2(20-23-4-14-28(50)15-5-2
    3)39(54)45-26-10-6-24(7-1
    1-26)41(56)48-33-21-34(51
    )49(43(33)58)27-12-8-25(9
    -13-27)40(55)46-31-18-16-
    29(35(52)37(31)61-2)42(57
    )47-32-19-17-30(44(59)60)
    36(53)38(32)62-3/h4-20,33
    ,50,52-53H,21H2,1-3H3,(H,
    45,54)(H,46,55)(H,47,57)(
    H,48,56)(H,59,60)/b22-20+
    /t33-/m0/s1;
    XOWPHBSEUBUKBU-QCKJEFJWSA-N    		 COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(cc
    3)N4C(=O)C[CH](NC(=O)c5ccc(NC(=O)C(C)=Cc
    6ccc(O)cc6)cc5)C4=O)c(OC)c2O)C(O)=O; COc
    1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(cc3)N
    4C(=O)C[C@H](NC(=O)c5ccc(NC(=O)C(/C)=C/c
    6ccc(O)cc6)cc5)C4=O)c(OC)c2O)C(O)=O; CC(
    =Cc1ccc(cc1)O)C(=O)Nc2ccc(cc2)C(=O)NC3CC
    (=O)N(C3=O)c4ccc(cc4)C(=O)Nc5ccc(c(c5OC)
    O)C(=O)Nc6ccc(c(c6OC)O)C(=O)O; C/C(=C\c1
    ccc(cc1)O)/C(=O)Nc2ccc(cc2)C(=O)N[C@H]3C
    C(=O)N(C3=O)c4ccc(cc4)C(=O)Nc5ccc(c(c5OC
    )O)C(=O)Nc6ccc(c(c6OC)O)C(=O)O
    20451
    FWX
    CHEMBL2331646
    ZINC000095588443    		 1 C22 H29 N5 O2 InChI=1S/C22H29N5O2/c1-4-
    24-22-25-18-11-12-27(13-1
    7(18)20(26-22)21(23)29)19
    (28)10-7-15-5-8-16(9-6-15
    )14(2)3/h5-6,8-9,14H,4,7,
    10-13H2,1-3H3,(H2,23,29)(
    H,24,25,26);
    BXJNYBTXBRHAEU-UHFFFAOYSA-N    		 CCNc1nc2c(c(n1)C(=O)N)CN(CC2)C(=O)CCc3cc
    c(cc3)C(C)C; CCNc1nc2CCN(Cc2c(n1)C(N)=O)
    C(=O)CCc3ccc(cc3)C(C)C    		 2-(ethylamino)-6-[3-(4-propan-2-ylphenyl)propanoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-4-carboxamide
    20452
    FWY    		 1 C20 H19 N4 O5 S InChI=1S/C20H19N4O5S/c25-
    20(15-3-1-5-17(13-15)24(2
    6)27)22-9-11-23(12-10-22)
    30(28,29)19-6-2-4-16-14-2
    1-8-7-18(16)19/h1-8,13-14
    H,9-12H2,(H,26,27)/q+1;
    JQYQEKDPLZLZII-UHFFFAOYSA-N    		 O[N+](=O)c1cccc(c1)C(=O)N2CCN(CC2)[S](=O
    )(=O)c3cccc4cnccc34; c1cc(cc(c1)[N+](=O)
    O)C(=O)N2CCN(CC2)S(=O)(=O)c3cccc4c3ccnc4
    ; C(N1CCN(CC1)S(c2cccc3c2ccnc3)(=O)=O)(c
    4cccc([N+](O)=O)c4)=O    		 hydroxy(3-{4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carbonyl}phenyl)oxoammonium
    20453
    FWZ
    CHEMBL4755293    		 12 C49 H58 F N9 O6 S InChI=1S/C49H58FN9O6S/c1-
    30-42(66-29-53-30)33-13-1
    4-34(26-52-45(62)39-24-35
    (60)28-59(39)46(63)43(48(
    2,3)4)54-47(64)49(50)16-1
    7-49)41(23-33)65-22-15-31
    -9-11-32(12-10-31)27-57-1
    8-20-58(21-19-57)38-25-37
    (55-56-44(38)51)36-7-5-6-
    8-40(36)61/h5-14,23,25,29
    ,35,39,43,60-61H,15-22,24
    ,26-28H2,1-4H3,(H2,51,56)
    (H,52,62)(H,54,64)/t35-,3
    9+,43-/m1/s1;
    UTZVLJZPTDCKCT-XBPZXCMESA-N    		 Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=
    O)[CH](NC(=O)C4(F)CC4)C(C)(C)C)c(OCCc5cc
    c(CN6CCN(CC6)c7cc(nnc7N)c8ccccc8O)cc5)c2
    ; Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)
    CN3C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)c
    (OCCc5ccc(CN6CCN(CC6)c7cc(nnc7N)c8ccccc8
    O)cc5)c2; Cc1c(scn1)c2ccc(c(c2)OCCc3ccc(
    cc3)CN4CCN(CC4)c5cc(nnc5N)c6ccccc6O)CNC(
    =O)C7CC(CN7C(=O)C(C(C)(C)C)NC(=O)C8(CC8)
    F)O; Cc1c(scn1)c2ccc(c(c2)OCCc3ccc(cc3)C
    N4CCN(CC4)c5cc(nnc5N)c6ccccc6O)CNC(=O)[C
    @@H]7C[C@H](CN7C(=O)[C@H](C(C)(C)C)NC(=O
    )C8(CC8)F)O    		 (2~{S},4~{R})-~{N}-[[2-[2-[4-[[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    20454
    FX0
    CHEMBL567640
    ZINC000043207363    		 2 C27 H46 O5 InChI=1S/C27H46O5/c1-6-17
    -20-12-16(28)9-10-26(20,4
    )21-13-22(29)27(5)18(14(2
    )11-15(3)25(31)32)7-8-19(
    27)23(21)24(17)30/h14-24,
    28-30H,6-13H2,1-5H3,(H,31
    ,32)/t14-,15+,16-,17-,18-
    ,19+,20+,21+,22+,23+,24-,
    26+,27-/m1/s1;
    NPBCMXATLRCCLF-IRRLEISYSA-N    		 CCC1C2CC(CCC2(C3CC(C4(C(C3C1O)CCC4C(C)CC
    (C)C(=O)O)C)O)C)O; CC[C@H]1[C@@H](O)[C@H
    ]2[C@@H]3CC[C@H]([C@H](C)C[C@H](C)C(O)=O
    )[C@@]3(C)[C@@H](O)C[C@@H]2[C@@]4(C)CC[C
    @@H](O)C[C@@H]14; CC[C@@H]1[C@@H]2C[C@@H
    ](CC[C@@]2([C@H]3C[C@@H]([C@]4([C@H]([C@
    @H]3[C@@H]1O)CC[C@@H]4[C@H](C)C[C@H](C)C
    (=O)O)C)O)C)O; CC[CH]1[CH](O)[CH]2[CH]3C
    C[CH]([CH](C)C[CH](C)C(O)=O)[C]3(C)[CH](
    O)C[CH]2[C]4(C)CC[CH](O)C[CH]14    		 (2S,4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-pentanoic acid
    20455
    FX1
    ZINC000058631711    		 1 C6 H10 O6 InChI=1S/C6H10O6/c7-1-3-4
    (9)5(10)6(11,2-8)12-3/h3,
    5,7-8,10-11H,1-2H2/t3-,5+
    ,6-/m1/s1;
    LAWYCIPOFYQBDZ-PQLUHFTBSA-N    		 OC[CH]1O[C](O)(CO)[CH](O)C1=O; C([C@@H]1
    C(=O)[C@@H]([C@](O1)(CO)O)O)O; OC[C@H]1O
    [C@](O)(CO)[C@@H](O)C1=O; C(C1C(=O)C(C(O
    1)(CO)O)O)O    		 beta-D-threo-hexo-2,4-diulo-2,5-furanose;
    beta-D-threo-hexo-2,4-diulo-2,5-se;
    D-threo-hexo-2,4-diulo-2,5-se;
    threo-hexo-2,4-diulo-2,5-se
    20456
    FX2    		 1 C22 H18 F3 N3 O3 InChI=1S/C22H18F3N3O3/c1-
    13-20(27-19-9-17(30-2)7-8
    -18(19)21(13)29)15-10-26-
    28(12-15)11-14-3-5-16(6-4
    -14)31-22(23,24)25/h3-10,
    12-13H,11H2,1-2H3/t13-/m0
    /s1;
    MHUJCWZTTGWJRK-ZDUSSCGKSA-N    		 COc1ccc2C(=O)[C@@H](C)C(=Nc2c1)c3cnn(Cc4
    ccc(OC(F)(F)F)cc4)c3; CC1C(=O)c2ccc(cc2N
    =C1c3cnn(c3)Cc4ccc(cc4)OC(F)(F)F)OC; COc
    1ccc2C(=O)[CH](C)C(=Nc2c1)c3cnn(Cc4ccc(O
    C(F)(F)F)cc4)c3    		 7-methoxy-3-methyl-2-[1-[[4-(trifluoromethyloxy)phenyl]methyl]pyrazol-4-yl]-3~{H}-quinolin-4-one
    20457
    FX3
    ZINC000058638356    		 1 C15 H18 O8 InChI=1S/C15H18O8/c1-21-1
    0-6-8(2-4-9(10)16)3-5-12(
    17)22-7-11-13(18)14(19)15
    (20)23-11/h2-6,11,13-16,1
    8-20H,7H2,1H3/b5-3+/t11-,
    13-,14-,15+/m0/s1;
    BDEXCUQHBTVULQ-NNDRJBMQSA-N    		 O=C(OCC1OC(O)C(O)C1O)\C=C\c2ccc(O)c(OC)c
    2; COc1cc(ccc1O)C=CC(=O)OCC2C(C(C(O2)O)O
    )O; COc1cc(C=CC(=O)OC[CH]2O[CH](O)[CH](O
    )[CH]2O)ccc1O; COc1cc(/C=C/C(=O)OC[C@@H]
    2O[C@@H](O)[C@@H](O)[C@H]2O)ccc1O; COc1c
    c(ccc1O)\C=C\C(=O)OC[C@H]2[C@@H]([C@@H](
    [C@@H](O2)O)O)O    		 5-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-alpha-L-ribofuranose
    20458
    FX4
    CHEMBL396176
    ZINC000028822569    		 1 C15 H13 N O8 S InChI=1S/C15H13NO8S/c1-23
    -9-3-2-8(4-10(9)24-7-13(1
    9)20)5-11-14(21)16(6-12(1
    7)18)15(22)25-11/h2-5H,6-
    7H2,1H3,(H,17,18)(H,19,20
    )/b11-5-;
    DLKPSHJFPIKYCB-WZUFQYTHSA-N    		 O=C(O)CN1C(=O)C(\SC1=O)=C\c2ccc(OC)c(OCC
    (=O)O)c2; COc1ccc(cc1OCC(=O)O)C=C2C(=O)N
    (C(=O)S2)CC(=O)O; COc1ccc(cc1OCC(O)=O)C=
    C2SC(=O)N(CC(O)=O)C2=O; COc1ccc(cc1OCC(=
    O)O)\C=C/2\C(=O)N(C(=O)S2)CC(=O)O; COc1c
    cc(cc1OCC(O)=O)\C=C2/SC(=O)N(CC(O)=O)C2=
    O    		 [(5Z)-5-{[3-(carboxymethoxy)-4-methoxyphenyl]methylidene}-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;
    [5-(3-carboxymethoxy-4-methoxybenzylidene)-2,4-dioxothiazolidin-3-yl]acetic acid
    20459
    FX5    		 6 C14 H18 N5 O InChI=1S/C14H17N5O/c15-14
    -12(19-7-5-16-6-8-19)9-11
    (17-18-14)10-3-1-2-4-13(1
    0)20/h1-4,9,16,20H,5-8H2,
    (H2,15,18)/p+1;
    SZKHGLTYXIDOFH-UHFFFAOYSA-O    		 Nc1nnc(cc1N2CC[NH2+]CC2)c3ccccc3O; c1ccc
    (c(c1)c2cc(c(nn2)N)N3CC[NH2+]CC3)O    		 2-(6-azanyl-5-piperazin-4-ium-1-yl-pyridazin-3-yl)phenol
    20460
    FX6
    ZINC000000281022    		 2 C9 H11 N5 O2 S InChI=1S/C9H11N5O2S/c1-2-
    4(8(15)16)17-9-13-5-6(10)
    11-3-12-7(5)14-9/h3-4H,2H
    2,1H3,(H,15,16)(H3,10,11,
    12,13,14)/t4-/m0/s1;
    USXGXECUDHKQHW-BYPYZUCNSA-N    		 CC[C@@H](C(=O)O)Sc1[nH]c2c(n1)c(ncn2)N;
    CC[CH](Sc1[nH]c2ncnc(N)c2n1)C(O)=O; CCC(
    C(=O)O)Sc1[nH]c2c(n1)c(ncn2)N; CC[C@H](S
    c1[nH]c2ncnc(N)c2n1)C(O)=O    		 (2S)-2-[(6-azanyl-9H-purin-8-yl)sulfanyl]butanoic acid
    20461
    FX7    		 4 C22 H24 Br2 N2 O5 InChI=1S/C22H24Br2N2O5/c1
    -2-3-4-5-6-11-20(27)31-21
    -15(12-16(23)13-18(21)24)
    14-25-22(28)17-9-7-8-10-1
    9(17)26(29)30/h7-10,12-13
    H,2-6,11,14H2,1H3,(H,25,2
    8);
    NDEWIQZBBTYPHA-UHFFFAOYSA-N    		 C(CCC)CCCC(Oc1c(Br)cc(Br)cc1CNC(c2ccccc2
    [N+]([O-])=O)=O)=O; CCCCCCCC(=O)Oc1c(cc(
    cc1Br)Br)CNC(=O)c2ccccc2[N+](=O)[O-]; CC
    CCCCCC(=O)Oc1c(Br)cc(Br)cc1CNC(=O)c2cccc
    c2[N+]([O-])=O    		 2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl octanoate
    20462
    FX8    		 4 C46 H60 F N9 O8 S InChI=1S/C46H60FN9O8S/c1-
    29-39(65-28-50-29)30-9-10
    -31(26-49-42(59)36-24-32(
    57)27-56(36)43(60)40(45(2
    ,3)4)51-44(61)46(47)11-12
    -46)38(23-30)64-22-21-63-
    20-19-62-18-17-54-13-15-5
    5(16-14-54)35-25-34(52-53
    -41(35)48)33-7-5-6-8-37(3
    3)58/h5-10,23,25,28,32,36
    ,40,57-58H,11-22,24,26-27
    H2,1-4H3,(H2,48,53)(H,49,
    59)(H,51,61)/t32-,36+,40-
    /m1/s1;
    QCULBRPVCWJUKY-OUMVKTTMSA-N    		 Cc1c(scn1)c2ccc(c(c2)OCCOCCOCCN3CCN(CC3)
    c4cc(nnc4N)c5ccccc5O)CNC(=O)C6CC(CN6C(=O
    )C(C(C)(C)C)NC(=O)C7(CC7)F)O; Cc1c(scn1)
    c2ccc(c(c2)OCCOCCOCCN3CCN(CC3)c4cc(nnc4N
    )c5ccccc5O)CNC(=O)[C@@H]6C[C@H](CN6C(=O)
    [C@H](C(C)(C)C)NC(=O)C7(CC7)F)O; Cc1ncsc
    1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](
    NC(=O)C4(F)CC4)C(C)(C)C)c(OCCOCCOCCN5CCN
    (CC5)c6cc(nnc6N)c7ccccc7O)c2; Cc1ncsc1c2
    ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@
    H](NC(=O)C4(F)CC4)C(C)(C)C)c(OCCOCCOCCN5
    CCN(CC5)c6cc(nnc6N)c7ccccc7O)c2    		 (2~{S},4~{R})-~{N}-[[2-[2-[2-[2-[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    20463
    FX9
    CHEMBL4247645
    ZINC000002170205    		 1 C10 H10 F3 N O2 InChI=1S/C10H10F3NO2/c11-
    10(12,13)7-3-1-2-6(4-7)5-
    8(14)9(15)16/h1-4,8H,5,14
    H2,(H,15,16)/t8-/m0/s1;
    BURBNIPKSRJAIQ-QMMMGPOBSA-N    		 N[C@@H](Cc1cccc(c1)C(F)(F)F)C(O)=O; c1cc
    (cc(c1)C(F)(F)F)CC(C(=O)O)N; N[CH](Cc1cc
    cc(c1)C(F)(F)F)C(O)=O; c1cc(cc(c1)C(F)(F
    )F)C[C@@H](C(=O)O)N    		 (2S)-2-azanyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
    20464
    FXA
    CHEMBL402761
    DB07800
    ZINC000024974122    		 1 C23 H17 Cl N4 O4 S InChI=1S/C23H17ClN4O4S/c2
    4-17-10-13-21(25-15-17)27
    -33(31,32)20-6-2-1-5-19(2
    0)26-23(30)16-8-11-18(12-
    9-16)28-14-4-3-7-22(28)29
    /h1-15H,(H,25,27)(H,26,30
    );
    MIJGLXFQYBTIFY-UHFFFAOYSA-N    		 c1ccc(c(c1)NC(=O)c2ccc(cc2)N3C=CC=CC3=O)
    S(=O)(=O)Nc4ccc(cn4)Cl; Clc1ccc(N[S](=O)
    (=O)c2ccccc2NC(=O)c3ccc(cc3)N4C=CC=CC4=O
    )nc1; Clc1ccc(nc1)NS(=O)(=O)c2ccccc2NC(=
    O)c3ccc(cc3)N4C=CC=CC4=O    		 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE;
    N-{2-[(5-chloropyridin-2-yl)sulfamoyl]phenyl}-4-(2-oxopyridin-1(2H)-yl)benzamide
    20465
    FXB    		 5 C21 H21 N O3 InChI=1S/C21H21NO3/c1-4-1
    1-25-16-10-5-7-13-17(16)2
    0-19(21(13)24)18-14(22(20
    )12(2)3)8-6-9-15(18)23/h4
    -5,7,10,12H,1,6,8-9,11H2,
    2-3H3;
    SPPQIWGQWJYZTO-UHFFFAOYSA-N    		 CC(C)n1c2c(c3c1-c4c(cccc4OCC=C)C3=O)C(=O
    )CCC2; CC(C)n1c2CCCC(=O)c2c3C(=O)c4cccc(
    OCC=C)c4c13    		 5-propan-2-yl-4-prop-2-enoxy-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione
    20466
    FXC
    ZINC000002170206    		 1 C10 H10 F3 N O2 InChI=1S/C10H10F3NO2/c11-
    10(12,13)7-3-1-2-6(4-7)5-
    8(14)9(15)16/h1-4,8H,5,14
    H2,(H,15,16)/t8-/m1/s1;
    BURBNIPKSRJAIQ-MRVPVSSYSA-N    		 c1cc(cc(c1)C(F)(F)F)C[C@H](C(=O)O)N; c1c
    c(cc(c1)C(F)(F)F)CC(C(=O)O)N; N[C@H](Cc1
    cccc(c1)C(F)(F)F)C(O)=O; N[CH](Cc1cccc(c
    1)C(F)(F)F)C(O)=O    		 (2R)-2-azanyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
    20467
    FXD    		 8 C21 H14 Br2 N2 O5 InChI=1S/C21H14Br2N2O5/c2
    2-15-10-14(12-24-20(26)16
    -8-4-5-9-18(16)25(28)29)1
    9(17(23)11-15)30-21(27)13
    -6-2-1-3-7-13/h1-11H,12H2
    ,(H,24,26);
    TYMXZAAQZPJROA-UHFFFAOYSA-N    		 [N+]([O-])(c1ccccc1C(=O)NCc2c(c(cc(c2)Br
    )Br)OC(=O)c3ccccc3)=O; c1ccc(cc1)C(=O)Oc
    2c(cc(cc2Br)Br)CNC(=O)c3ccccc3[N+](=O)[O
    -]; [O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)c
    c(Br)c2OC(=O)c3ccccc3    		 2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl benzoate
    20468
    FXE
    CHEMBL1323288
    ZINC000000147646    		 4 C17 H18 N4 O3 InChI=1S/C17H18N4O3/c1-21
    -12-8-6-10-14(24-3)15(12)
    16(20-21)19-17(22)18-11-7
    -4-5-9-13(11)23-2/h4-10H,
    1-3H3,(H2,18,19,20,22);
    JTBMRDKIPGSWTG-UHFFFAOYSA-N    		 Cn1c2cccc(c2c(n1)NC(=O)Nc3ccccc3OC)OC; C
    Oc1ccccc1NC(=O)Nc2nn(C)c3cccc(OC)c23; O=
    C(Nc1ccccc1OC)Nc3nn(c2cccc(OC)c23)C    		 1-(4-methoxy-1-methyl-indazol-3-yl)-3-(2-methoxyphenyl)urea
    20469
    FXF
    ZINC000003679861    		 1 C9 H10 Br N O2 InChI=1S/C9H10BrNO2/c10-7
    -3-1-2-6(4-7)5-8(11)9(12)
    13/h1-4,8H,5,11H2,(H,12,1
    3)/t8-/m1/s1;
    GDMOHOYNMWWBAU-MRVPVSSYSA-N    		 N[C@H](Cc1cccc(Br)c1)C(O)=O; c1cc(cc(c1)
    Br)C[C@H](C(=O)O)N; c1cc(cc(c1)Br)CC(C(=
    O)O)N; N[CH](Cc1cccc(Br)c1)C(O)=O    		 (2R)-2-azanyl-3-(3-bromophenyl)propanoic acid
    20470
    FXG
    CHEMBL521105
    DB07801
    ZINC000040933824    		 1 C22 H29 N7 O2 InChI=1S/C22H29N7O2/c1-2-
    3-11-24-22(31)16-8-7-9-17
    (13-16)29-18(30)10-5-4-6-
    12-23-20-19-21(26-14-25-1
    9)28-15-27-20/h7-9,13-15H
    ,2-6,10-12H2,1H3,(H,24,31
    )(H,29,30)(H2,23,25,26,27
    ,28);
    WOYITRCGMUXUDE-UHFFFAOYSA-N    		 O=C(NCCCC)c1cc(ccc1)NC(=O)CCCCCNc3ncnc2c
    3ncn2; CCCCNC(=O)c1cccc(NC(=O)CCCCCNc2nc
    nc3[nH]cnc23)c1; CCCCNC(=O)c1cccc(c1)NC(
    =O)CCCCCNc2c3c([nH]cn3)ncn2    		 N-butyl-3-{[6-(9H-purin-6-ylamino)hexanoyl]amino}benzamide
    20471
    FXH
    CHEMBL1368771
    ZINC000000129301    		 1 C13 H15 N O InChI=1S/C13H15NO/c1-14(2
    )9-12-11-6-4-3-5-10(11)7-
    8-13(12)15/h3-8,15H,9H2,1
    -2H3;
    GOHHBFSPKLRUNF-UHFFFAOYSA-N    		 CN(C)Cc1c2ccccc2ccc1O; CN(C)Cc1c(O)ccc2c
    cccc12    		 1-[(dimethylamino)methyl]naphthalen-2-ol
    20472
    FXI
    ZINC000016052412    		 1 C28 H29 Cl F N3 O4 S InChI=1S/C28H29ClFN3O4S/c
    1-3-4-17-33(27(35)31-21-1
    2-10-20(29)11-13-21)28(15
    -16-28)26(34)32-24-14-9-1
    9(18-23(24)30)22-7-5-6-8-
    25(22)38(2,36)37/h5-14,18
    H,3-4,15-17H2,1-2H3,(H,31
    ,35)(H,32,34);
    YZDZQPIVASXYKY-UHFFFAOYSA-N    		 O=C(Nc2ccc(c1ccccc1S(=O)(=O)C)cc2F)C4(N(
    C(=O)Nc3ccc(Cl)cc3)CCCC)CC4; CCCCN(C(=O)
    Nc1ccc(cc1)Cl)C2(CC2)C(=O)Nc3ccc(cc3F)c4
    ccccc4S(=O)(=O)C; CCCCN(C(=O)Nc1ccc(Cl)c
    c1)C2(CC2)C(=O)Nc3ccc(cc3F)c4ccccc4[S](C
    )(=O)=O    		 1-(butyl{[(4-chlorophenyl)amino]carbonyl}amino)-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]cyclopropanecarboxamide
    20473
    FXJ    		 4 C22 H16 Br2 N2 O6 InChI=1S/C22H16Br2N2O6/c1
    -31-16-8-6-13(7-9-16)22(2
    8)32-20-14(10-15(23)11-18
    (20)24)12-25-21(27)17-4-2
    -3-5-19(17)26(29)30/h2-11
    H,12H2,1H3,(H,25,27);
    ROLCPHUGRGJKFB-UHFFFAOYSA-N    		 COc1ccc(cc1)C(=O)Oc2c(Br)cc(Br)cc2CNC(=O
    )c3ccccc3[N+]([O-])=O; COc1ccc(cc1)C(=O)
    Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3[N+](=O)
    [O-]; c2(Br)cc(cc(CNC(c1ccccc1[N+]([O-])
    =O)=O)c2OC(c3ccc(cc3)OC)=O)Br    		 2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-methoxybenzoate
    20474
    FXK
    CHEMBL155625
    DB12881
    ZINC000000158743    		 1 C9 H9 N O InChI=1S/C9H9NO/c11-6-7-5
    -10-9-4-2-1-3-8(7)9/h1-5,
    10-11H,6H2;
    IVYPNXXAYMYVSP-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c[nH]2)CO; OCc1c[nH]c2ccccc
    12    		 1~{H}-indol-3-ylmethanol
    20475
    FXL
    ZINC000002382502    		 1 C9 H10 Cl N O2 InChI=1S/C9H10ClNO2/c10-7
    -3-1-2-6(4-7)5-8(11)9(12)
    13/h1-4,8H,5,11H2,(H,12,1
    3)/t8-/m1/s1;
    JJDJLFDGCUYZMN-MRVPVSSYSA-N    		 c1cc(cc(c1)Cl)C[C@H](C(=O)O)N; c1cc(cc(c
    1)Cl)CC(C(=O)O)N; N[C@H](Cc1cccc(Cl)c1)C
    (O)=O; N[CH](Cc1cccc(Cl)c1)C(O)=O    		 (2R)-2-azanyl-3-(3-chlorophenyl)propanoic acid
    20476
    FXM
    ZINC000584905577    		 1 C23 H31 N5 O8 S2 InChI=1S/C23H31N5O8S2/c1-
    5-6-13(15-10-38-21(24)27-
    15)17(30)26-14(7-29)18-28
    -16(12(9-37-18)8-34-22(25
    )33)19(31)35-11-36-20(32)
    23(2,3)4/h6-7,10,14,18,28
    H,5,8-9,11H2,1-4H3,(H2,24
    ,27)(H2,25,33)(H,26,30)/b
    13-6-/t14-,18-/m1/s1;
    CXZSGDIZUNIAQH-FJWVKOTRSA-N    		 CC/C=C(/c1csc(n1)N)\C(=O)N[C@H](C=O)[C@@
    H]2NC(=C(CS2)COC(=O)N)C(=O)OCOC(=O)C(C)(
    C)C; CCC=C(C(=O)N[CH](C=O)[CH]1NC(=C(COC
    (N)=O)CS1)C(=O)OCOC(=O)C(C)(C)C)c2csc(N)
    n2; CCC=C(c1csc(n1)N)C(=O)NC(C=O)C2NC(=C
    (CS2)COC(=O)N)C(=O)OCOC(=O)C(C)(C)C; CC\
    C=C(/C(=O)N[C@H](C=O)[C@@H]1NC(=C(COC(N)
    =O)CS1)C(=O)OCOC(=O)C(C)(C)C)c2csc(N)n2    		 2,2-dimethylpropanoyloxymethyl (2R)-5-(aminocarbonyloxymethyl)-2-[(1R)-1-[[(Z)-2-(2-azanyl-1,3-thiazol-4-yl)pent-2-enoyl]amino]-2-oxidanylidene-ethyl]- 3,6-dihydro-2H-1,3-thiazine-4-carboxylate;
    FLOMOX open form
    20477
    FXN
    DB03384
    ZINC000005889384    		 2 C11 H11 F N2 O S InChI=1S/C11H11FN2OS/c12-
    8-1-2-9-7(5-8)6-10(14-9)1
    1(15)13-3-4-16/h1-2,5-6,1
    4,16H,3-4H2,(H,13,15);
    JFUIHGAGFMFNRD-UHFFFAOYSA-N    		 Fc1cc2c(cc1)nc(c2)C(=O)NCCS; c1cc2c(cc1F
    )cc([nH]2)C(=O)NCCS; Fc1ccc2[nH]c(cc2c1)
    C(=O)NCCS    		 5-FLUORO-1H-INDOLE-2-CARBOXYLIC ACID-(2-MERCAPTO-ETHYL)-AMIDE;
    FICA
    20478
    FXQ
    CHEMBL102740
    ZINC000001529581    		 0 C6 H16 N6 InChI=1S/C6H16N6/c7-5(8)1
    1-3-1-2-4-12-6(9)10/h1-4H
    2,(H4,7,8,11)(H4,9,10,12);
    HGMDNMBBCKDWTQ-UHFFFAOYSA-N    		 NC(=N)NCCCCNC(N)=N; [H]/N=C(/N)\NCCCCNC(
    =N)N; C(CCNC(=N)N)CNC(=N)N    		 1-(4-carbamimidamidobutyl)guanidine
    20479
    FXR    		 3 C19 H16 N6 O2 InChI=1S/C19H16N6O2/c1-11
    -4-3-7-25-17(11)24-16-14(
    19(25)27)8-13(15(20)23-16
    )18(26)22-10-12-5-2-6-21-
    9-12/h2-9H,10H2,1H3,(H2,2
    0,23)(H,22,26);
    FDRSMDXOIMNVLE-UHFFFAOYSA-N    		 CC1=CC=CN2C1=Nc3c(cc(c(n3)N)C(=O)NCc4ccc
    nc4)C2=O; CC1=CC=CN2C(=O)c3cc(c(N)nc3N=C
    12)C(=O)NCc4cccnc4    		 6-azanyl-11-methyl-2-oxidanylidene-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.0^3,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carboxamide
    20480
    FXS    		 8 C21 H13 Br2 N3 O7 InChI=1S/C21H13Br2N3O7/c2
    2-13-9-12(11-24-20(27)14-
    5-1-3-7-17(14)25(29)30)19
    (16(23)10-13)33-21(28)15-
    6-2-4-8-18(15)26(31)32/h1
    -10H,11H2,(H,24,27);
    LZFWIBPLLYTTGG-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)NCc2cc(cc(c2OC(=O)c3cccc
    c3[N+](=O)[O-])Br)Br)[N+](=O)[O-]; [O-][
    N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC
    (=O)c3ccccc3[N+]([O-])=O; c1ccc(c(c1)[N+
    ](=O)[O-])C(Oc2c(cc(cc2Br)Br)CNC(c3c(ccc
    c3)[N+]([O-])=O)=O)=O    		 2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 2-nitrobenzoate
    20481
    FXT
    CHEMBL101996    		 0 C7 H18 N6 InChI=1S/C7H18N6/c8-6(9)1
    2-4-2-1-3-5-13-7(10)11/h1
    -5H2,(H4,8,9,12)(H4,10,11
    ,13);
    FIHKQNOFFQZHRM-UHFFFAOYSA-N    		 [H]/N=C(/N)\NCCCCCNC(=N)N; NC(=N)NCCCCCN
    C(N)=N; C(CCNC(=N)N)CCNC(=N)N    		 1-(5-carbamimidamidopentyl)guanidine
    20482
    FXU
    CHEMBL4744809    		 2 C12 H15 F3 N2 O4 S InChI=1S/C12H15F3N2O4S/c1
    -22(19,20)6-5-10(16)11(18
    )17-8-3-2-4-9(7-8)21-12(1
    3,14)15/h2-4,7,10H,5-6,16
    H2,1H3,(H,17,18)/t10-/m1/
    s1;
    SJCAGVRRCBPLMJ-SNVBAGLBSA-N    		 C[S](=O)(=O)CC[CH](N)C(=O)Nc1cccc(OC(F)(
    F)F)c1; C[S](=O)(=O)CC[C@@H](N)C(=O)Nc1c
    ccc(OC(F)(F)F)c1; CS(=O)(=O)CCC(C(=O)Nc1
    cccc(c1)OC(F)(F)F)N; CS(=O)(=O)CC[C@H](C
    (=O)Nc1cccc(c1)OC(F)(F)F)N    		 (2R)-2-azanyl-4-methylsulfonyl-N-[3-(trifluoromethyloxy)phenyl]butanamide
    20483
    FXV    		 1 C25 H27 N4 O4 InChI=1S/C25H26N4O4/c1-16
    (22(25(31)33-2)15-17-4-3-
    5-21(14-17)23(26)27)28-24
    (30)20-8-6-18(7-9-20)19-1
    0-12-29(32)13-11-19/h3-14
    ,16,22H,15H2,1-2H3,(H3,26
    ,27)(H,28,30)/p+1/t16-,22
    -/m1/s1;
    PFGVNLZDWRZPJW-OPAMFIHVSA-O    		 O=C(OC)C(Cc1cc(C(=[NH2+])\N)ccc1)C(NC(=O
    )c3ccc(c2cc[n+]([O-])cc2)cc3)C; CC(C(Cc1
    cccc(c1)C(=[NH2+])N)C(=O)OC)NC(=O)c2ccc(
    cc2)c3cc[n+](cc3)[O-]; COC(=O)[C@H](Cc1c
    ccc(c1)C(N)=[NH2+])[C@@H](C)NC(=O)c2ccc(
    cc2)c3cc[n+]([O-])cc3; COC(=O)[CH](Cc1cc
    cc(c1)C(N)=[NH2+])[CH](C)NC(=O)c2ccc(cc2
    )c3cc[n+]([O-])cc3; C[C@H]([C@@H](Cc1ccc
    c(c1)C(=[NH2+])N)C(=O)OC)NC(=O)c2ccc(cc2
    )c3cc[n+](cc3)[O-]    		 METHYL-3-(4'-N-OXOPYRIDYLPHENOYL)-3-METHYL-2-(M-AMIDINOBENZYL)-PROPIONATE;
    FXV673
    20484
    FXW
    CHEMBL4218628    		 6 C22 H26 N4 O4 S2 InChI=1S/C22H26N4O4S2/c27
    -31(28)21-9-3-15(11-19(21
    )25(13-23-31)17-5-6-17)1-
    2-16-4-10-22-20(12-16)26(
    18-7-8-18)14-24-32(22,29)
    30/h3-4,9-12,17-18,23-24H
    ,1-2,5-8,13-14H2;
    TVWVZMLPANTKEA-UHFFFAOYSA-N    		 c1cc2c(cc1CCc3ccc4c(c3)N(CNS4(=O)=O)C5CC
    5)N(CNS2(=O)=O)C6CC6; O=[S]1(=O)NCN(C2CC
    2)c3cc(CCc4ccc5c(c4)N(CN[S]5(=O)=O)C6CC6
    )ccc13    		 6,6'-(ETHANE-1,2-DIYL)BIS(4-CYCLOPROPYL-3,4-DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE 1,1-DIOXIDE)
    20485
    FXX
    CHEMBL4755686    		 4 C11 H11 F3 N2 O4 InChI=1S/C11H11F3N2O4/c12
    -11(13,14)20-7-3-1-2-6(4-
    7)16-10(19)8(15)5-9(17)18
    /h1-4,8H,5,15H2,(H,16,19)
    (H,17,18)/t8-/m1/s1;
    LHAPJSHUQJWWEP-MRVPVSSYSA-N    		 N[CH](CC(O)=O)C(=O)Nc1cccc(OC(F)(F)F)c1;
    N[C@H](CC(O)=O)C(=O)Nc1cccc(OC(F)(F)F)c
    1; c1cc(cc(c1)OC(F)(F)F)NC(=O)[C@@H](CC(
    =O)O)N; c1cc(cc(c1)OC(F)(F)F)NC(=O)C(CC(
    =O)O)N    		 (3R)-3-azanyl-4-oxidanylidene-4-[[3-(trifluoromethyloxy)phenyl]amino]butanoic acid
    20486
    FXY
    DB02131    		 2 C9 H19 N O InChI=1S/C9H19NO/c1-3-4-5
    -6-7-9(2)10-8-11/h8-9H,3-
    7H2,1-2H3,(H,10,11)/t9-/m
    1/s1;
    YWFHDUFNGSJLTL-SECBINFHSA-N    		 O=CNC(CCCCCC)C; CCCCCCC(C)NC=O; CCCCCC[C
    H](C)NC=O; CCCCCC[C@@H](C)NC=O    		 1-METHYLHEPTYLFORMAMIDE;
    N-1-METHYLHEPTYLFORMAMIDE
    20487
    FY0
    ZINC000098208909    		 0 C12 H16 N O7 P InChI=1S/C12H16NO7P/c1-13
    -11(14)7-9(12(15)16)6-8-2
    -4-10(5-3-8)20-21(17,18)1
    9/h2-5,9H,6-7H2,1H3,(H,13
    ,14)(H,15,16)(H2,17,18,19
    )/t9-/m0/s1;
    IDTVHJPHANVLIO-VIFPVBQESA-N    		 CNC(=O)C[C@H](Cc1ccc(cc1)OP(=O)(O)O)C(=O
    )O; CNC(=O)C[CH](Cc1ccc(O[P](O)(O)=O)cc1
    )C(O)=O; CNC(=O)C[C@H](Cc1ccc(O[P](O)(O)
    =O)cc1)C(O)=O; CNC(=O)CC(Cc1ccc(cc1)OP(=
    O)(O)O)C(=O)O    		 (2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoic acid
    20488
    FY1    		 4 C16 H14 Br2 N2 O5 InChI=1S/C16H14Br2N2O5/c1
    -24-9-25-15-10(6-11(17)7-
    13(15)18)8-19-16(21)12-4-
    2-3-5-14(12)20(22)23/h2-7
    H,8-9H2,1H3,(H,19,21);
    ZLGSUAWZOLKSNW-UHFFFAOYSA-N    		 COCOc1c(cc(cc1Br)Br)CNC(=O)c2ccccc2[N+](
    =O)[O-]; [N+]([O-])(c1c(cccc1)C(NCc2c(c(
    Br)cc(c2)Br)OCOC)=O)=O; COCOc1c(Br)cc(Br
    )cc1CNC(=O)c2ccccc2[N+]([O-])=O    		 N-{[3,5-dibromo-2-(methoxymethoxy)phenyl]methyl}-2-nitrobenzamide
    20489
    FY2
    ZINC000066325533    		 0 C9 H9 F2 N O3 InChI=1S/C9H9F2NO3/c10-7-
    4(3-5(12)9(14)15)1-2-6(13
    )8(7)11/h1-2,5,13H,3,12H2
    ,(H,14,15)/t5-/m0/s1;
    XWNMQLVJIYFCFZ-YFKPBYRVSA-N    		 N[C@@H](Cc1ccc(O)c(F)c1F)C(O)=O; c1cc(c(
    c(c1C[C@@H](C(=O)O)N)F)F)O; c1cc(c(c(c1C
    C(C(=O)O)N)F)F)O; N[CH](Cc1ccc(O)c(F)c1F
    )C(O)=O; NC(Cc1c(c(F)c(O)cc1)F)C(=O)O    		 2,3-difluoro-L-tyrosine
    20490
    FY3    		 0 C9 H8 F3 N O3 InChI=1S/C9H8F3NO3/c10-4-
    1-3(2-5(13)9(15)16)6(11)7
    (12)8(4)14/h1,5,14H,2,13H
    2,(H,15,16)/t5-/m0/s1;
    AUJOGVIKYBGMRE-YFKPBYRVSA-N    		 N[CH](Cc1cc(F)c(O)c(F)c1F)C(O)=O; NC(C(=
    O)O)Cc1cc(F)c(c(c1F)F)O; N[C@@H](Cc1cc(F
    )c(O)c(F)c1F)C(O)=O; c1c(c(c(c(c1F)O)F)F
    )CC(C(=O)O)N; c1c(c(c(c(c1F)O)F)F)C[C@@H
    ](C(=O)O)N    		 2,3,5-trifluoro-L-tyrosine
    20491
    FY4    		 4 C21 H13 Br2 Cl N2 O5 InChI=1S/C21H13Br2ClN2O5/
    c22-14-9-13(11-25-20(27)1
    6-3-1-2-4-18(16)26(29)30)
    19(17(23)10-14)31-21(28)1
    2-5-7-15(24)8-6-12/h1-10H
    ,11H2,(H,25,27);
    ZGBRPLXRTPRBNE-UHFFFAOYSA-N    		 [O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br
    )c2OC(=O)c3ccc(Cl)cc3; c1(c(Br)cc(cc1CNC
    (c2ccccc2[N+](=O)[O-])=O)Br)OC(c3ccc(Cl)
    cc3)=O; c1ccc(c(c1)C(=O)NCc2cc(cc(c2OC(=
    O)c3ccc(cc3)Cl)Br)Br)[N+](=O)[O-]    		 2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-chlorobenzoate
    20492
    FY5
    ZINC000003830788    		 6 C18 H22 O5 S InChI=1S/C18H22O5S/c1-18-
    9-8-14-13-5-3-12(23-24(20
    ,21)22)10-11(13)2-4-15(14
    )16(18)6-7-17(18)19/h3,5,
    10,14-16H,2,4,6-9H2,1H3,(
    H,20,21,22)/t14-,15-,16-,
    18-/m0/s1;
    JKKFKPJIXZFSSB-OVWQWFNUSA-N    		 C[C]12CC[CH]3[CH](CCc4cc(O[S](O)(=O)=O)c
    cc34)[CH]1CCC2=O; C[C@]12CC[C@H]3c4ccc(c
    c4CC[C@@H]3[C@@H]1CCC2=O)OS(=O)(=O)O; CC
    12CCC3c4ccc(cc4CCC3C1CCC2=O)OS(=O)(=O)O;
    C[C@]12CC[C@@H]3[C@H](CCc4cc(O[S](O)(=O
    )=O)ccc34)[C@@H]1CCC2=O    		 estrone 3-sulfate
    20493
    FY6    		 2 C14 H17 Cl N2 O InChI=1S/C14H17ClN2O/c1-1
    1(18)14-16-8-10-17(14)9-2
    -3-12-4-6-13(15)7-5-12/h4
    -8,10-11,18H,2-3,9H2,1H3/
    t11-/m0/s1;
    GGDYLOWWOJETKU-NSHDSACASA-N    		 C[C@H](O)c1nccn1CCCc2ccc(Cl)cc2; C[C@@H]
    (c1nccn1CCCc2ccc(cc2)Cl)O; CC(c1nccn1CCC
    c2ccc(cc2)Cl)O; C[CH](O)c1nccn1CCCc2ccc(
    Cl)cc2    		 (1S)-1-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]ethanol
    20494
    FY7    		 2 C22 H13 Br2 N3 O5 InChI=1S/C22H13Br2N3O5/c2
    3-15-9-14(12-26-21(28)17-
    7-3-4-8-19(17)27(30)31)20
    (18(24)10-15)32-22(29)16-
    6-2-1-5-13(16)11-25/h1-10
    H,12H2,(H,26,28);
    PYKOCDMESJAHAB-UHFFFAOYSA-N    		 [O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br
    )c2OC(=O)c3ccccc3C#N; c1ccc(c(c1)C#N)C(=
    O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3[N+](=
    O)[O-]; c1cc(c(cc1)C#N)C(=O)Oc2c(cc(cc2C
    NC(c3c(cccc3)[N+](=O)[O-])=O)Br)Br    		 2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 2-cyanobenzoate
    20495
    FY8
    ZINC000032625197    		 4 C12 H15 Cl N2 O2 InChI=1S/C12H15ClN2O2/c13
    -9-1-2-11(16)10(7-9)15-12
    (17)8-3-5-14-6-4-8/h1-2,7
    -8,14,16H,3-6H2,(H,15,17);
    GIWLSSKLZAAODK-UHFFFAOYSA-N    		 c1cc(c(cc1Cl)NC(=O)C2CCNCC2)O; Oc1ccc(Cl
    )cc1NC(=O)C2CCNCC2    		 N-(5-chloranyl-2-oxidanyl-phenyl)piperidine-4-carboxamide
    20496
    FY9
    CHEMBL4756867    		 1 C26 H32 N2 O5 S InChI=1S/C26H32N2O5S/c1-3
    4(32,33)18-24(30)25(27)26
    (31)28-14-12-22(13-15-28)
    16-21-8-4-19(5-9-21)2-3-2
    0-6-10-23(17-29)11-7-20/h
    4-11,22,24-25,29-30H,12-1
    8,27H2,1H3/t24-,25+/m0/s1;
    RNBZGRMVKCFVJP-LOSJGSFVSA-N    		 CS(=O)(=O)CC(C(C(=O)N1CCC(CC1)Cc2ccc(cc2
    )C#Cc3ccc(cc3)CO)N)O; CS(=O)(=O)C[C@@H](
    [C@H](C(=O)N1CCC(CC1)Cc2ccc(cc2)C#Cc3ccc
    (cc3)CO)N)O; C[S](=O)(=O)C[CH](O)[CH](N)
    C(=O)N1CCC(CC1)Cc2ccc(cc2)C#Cc3ccc(CO)cc
    3; C[S](=O)(=O)C[C@H](O)[C@@H](N)C(=O)N1
    CCC(CC1)Cc2ccc(cc2)C#Cc3ccc(CO)cc3    		 (2R,3R)-2-azanyl-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]-4-methylsulfonyl-3-oxidanyl-butan-1-one
    20497
    FYA
    ZINC000015286878    		 2 C19 H25 N6 O7 P InChI=1S/C19H25N6O7P/c20-
    12(6-11-4-2-1-3-5-11)7-30
    -33(28,29)31-8-13-15(26)1
    6(27)19(32-13)25-10-24-14
    -17(21)22-9-23-18(14)25/h
    1-5,9-10,12-13,15-16,19,2
    6-27H,6-8,20H2,(H,28,29)(
    H2,21,22,23)/t12-,13+,15+
    ,16+,19+/m0/s1;
    XNEAAYNJQROQFE-BPAMBQHCSA-N    		 N[C@H](CO[P@](O)(=O)OC[C@H]1O[C@H]([C@H]
    (O)[C@@H]1O)n2cnc3c(N)ncnc23)Cc4ccccc4;
    O=P(O)(OCC(N)Cc1ccccc1)OCC4OC(n3cnc2c(nc
    nc23)N)C(O)C4O; c1ccc(cc1)C[C@@H](CO[P@@
    ](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n
    3cnc4c3ncnc4N)O)O)N; c1ccc(cc1)CC(COP(=O
    )(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N; N
    [CH](CO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH
    ]1O)n2cnc3c(N)ncnc23)Cc4ccccc4    		 ADENOSINE-5'-[PHENYLALANINOL-PHOSPHATE]
    20498
    FYB
    CHEMBL3989220    		 6 C17 H16 F3 N O4 InChI=1S/C17H16F3NO4/c18-
    10-1-2-13-11(7-10)12(22)8
    -14(25-13)15(23)21-9-16(2
    4)3-5-17(19,20)6-4-16/h1-
    2,7-8,24H,3-6,9H2,(H,21,2
    3);
    PJBRCGHQNUWERQ-UHFFFAOYSA-N    		 OC1(CCC(F)(F)CC1)CNC(=O)C2=CC(=O)c3cc(F)
    ccc3O2; C1C(F)(CCC(C1)(CNC(C=2Oc3ccc(F)c
    c3C(C=2)=O)=O)O)F; c1cc2c(cc1F)C(=O)C=C(
    O2)C(=O)NCC3(CCC(CC3)(F)F)O    		 ~{N}-[[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]methyl]-6-fluoranyl-4-oxidanylidene-chromene-2-carboxamide
    20499
    FYC
    CHEMBL4591890
    ZINC000263620752    		 4 C18 H16 F N3 O2 InChI=1S/C18H16FN3O2/c1-1
    1(8-13-4-2-3-5-14(13)19)1
    7(23)20-10-12-6-7-15-16(9
    -12)22-18(24)21-15/h2-9H,
    10H2,1H3,(H,20,23)(H2,21,
    22,24)/b11-8+;
    MNPHMLQQNDWSRS-DHZHZOJOSA-N    		 CC(=Cc1ccccc1F)C(=O)NCc2ccc3c(c2)NC(=O)N
    3; C/C(=C\c1ccccc1F)/C(=O)NCc2ccc3c(c2)N
    C(=O)N3; CC(=C\c1ccccc1F)/C(=O)NCc2ccc3N
    C(=O)Nc3c2; CC(=Cc1ccccc1F)C(=O)NCc2ccc3
    NC(=O)Nc3c2    		 3-(2-fluorophenyl)-2-methyl-N-((2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)methyl)acrylamide
    20500
    FYD    		 12 C22 H16 Br2 N2 O6 InChI=1S/C22H16Br2N2O6/c1
    -31-19-9-5-3-7-16(19)22(2
    8)32-20-13(10-14(23)11-17
    (20)24)12-25-21(27)15-6-2
    -4-8-18(15)26(29)30/h2-11
    H,12H2,1H3,(H,25,27);
    UJZBVAOLSMKIHH-UHFFFAOYSA-N    		 C(c1ccccc1OC)(Oc3c(CNC(=O)c2ccccc2[N+]([
    O-])=O)cc(cc3Br)Br)=O; COc1ccccc1C(=O)Oc
    2c(Br)cc(Br)cc2CNC(=O)c3ccccc3[N+]([O-])
    =O; COc1ccccc1C(=O)Oc2c(cc(cc2Br)Br)CNC(
    =O)c3ccccc3[N+](=O)[O-]    		 2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 2-methoxybenzoate
    20501
    FYE    		 2 C17 H18 F N O4 InChI=1S/C17H18FNO4/c18-1
    1-4-5-14-12(8-11)13(20)9-
    15(23-14)16(21)19-10-17(2
    2)6-2-1-3-7-17/h4-5,8-9,2
    2H,1-3,6-7,10H2,(H,19,21);
    PHMBHONIMDVOKO-UHFFFAOYSA-N    		 c1cc2c(cc1F)C(=O)C=C(O2)C(=O)NCC3(CCCCC3
    )O; OC1(CCCCC1)CNC(=O)C2=CC(=O)c3cc(F)cc
    c3O2    		 6-fluoranyl-~{N}-[(1-oxidanylcyclohexyl)methyl]-4-oxidanylidene-chromene-2-carboxamide
    20502
    FYF    		 2 C15 H15 N3 O2 InChI=1S/C15H15N3O2/c1-11
    (19)15-16-7-8-18(15)10-13
    -9-14(20-17-13)12-5-3-2-4
    -6-12/h2-9,11,19H,10H2,1H
    3/t11-/m0/s1;
    AFOXOGZPNJAOMI-NSHDSACASA-N    		 C[C@H](O)c1nccn1Cc2cc(on2)c3ccccc3; CC(c
    1nccn1Cc2cc(on2)c3ccccc3)O; C[CH](O)c1nc
    cn1Cc2cc(on2)c3ccccc3; C[C@@H](c1nccn1Cc
    2cc(on2)c3ccccc3)O    		 (1S)-1-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]ethanol
    20503
    FYG
    CHEMBL1689063
    DB09060
    ZINC000009302239    		 3 C7 H11 N3 O6 S InChI=1S/C7H11N3O6S/c8-6(
    11)5-2-1-4-3-9(5)7(12)10(
    4)16-17(13,14)15/h4-5H,1-
    3H2,(H2,8,11)(H,13,14,15)
    /t4-,5+/m1/s1;
    NDCUAPJVLWFHHB-UHNVWZDZSA-N    		 C(N)(C1CCC2CN1C(N2OS(=O)(O)=O)=O)=O; C1C
    C(N2CC1N(C2=O)OS(=O)(=O)O)C(=O)N; C1C[C@
    H](N2C[C@@H]1N(C2=O)OS(=O)(=O)O)C(=O)N;
    NC(=O)[CH]1CC[CH]2C[N]1C(=O)N2O[S](O)(=O
    )=O; NC(=O)[C@@H]1CC[C@@H]2C[N@]1C(=O)N2
    O[S](O)(=O)=O    		 (2S,5R)-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;
    Avibactam
    20504
    FYH
    CHEMBL4217428    		 1 C19 H19 F3 N2 O3 InChI=1S/C19H19F3N2O3/c20
    -19(21,22)27-17-6-4-16(5-
    7-17)23-18(25)15-3-1-2-14
    (12-15)13-24-8-10-26-11-9
    -24/h1-7,12H,8-11,13H2,(H
    ,23,25);
    MYWULUKAXYAFSH-UHFFFAOYSA-N    		 c1cc(cc(c1)C(=O)Nc2ccc(cc2)OC(F)(F)F)CN3
    CCOCC3; FC(F)(F)Oc1ccc(NC(=O)c2cccc(CN3C
    COCC3)c2)cc1    		 3-(morpholin-4-ylmethyl)-~{N}-[4-(trifluoromethyloxy)phenyl]benzamide
    20505
    FYI
    ZINC000098208910    		 1 C22 H34 N5 O9 P InChI=1S/C22H34N5O9P/c1-4
    -12(2)19(22(32)26-16(20(2
    4)30)11-17(23)28)27-21(31
    )14(10-18(29)25-3)9-13-5-
    7-15(8-6-13)36-37(33,34)3
    5/h5-8,12,14,16,19H,4,9-1
    1H2,1-3H3,(H2,23,28)(H2,2
    4,30)(H,25,29)(H,26,32)(H
    ,27,31)(H2,33,34,35)/t12-
    ,14-,16-,19-/m0/s1;
    UEYBGJJDTRNDGF-HAHWVIBASA-N    		 CCC(C)C(C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C(C
    c1ccc(cc1)OP(=O)(O)O)CC(=O)NC; CC[C@H](C
    )[C@H](NC(=O)[C@H](CC(=O)NC)Cc1ccc(O[P](
    O)(O)=O)cc1)C(=O)N[C@@H](CC(N)=O)C(N)=O;
    CC[CH](C)[CH](NC(=O)[CH](CC(=O)NC)Cc1cc
    c(O[P](O)(O)=O)cc1)C(=O)N[CH](CC(N)=O)C(
    N)=O; CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=
    O)N)C(=O)N)NC(=O)[C@@H](Cc1ccc(cc1)OP(=O
    )(O)O)CC(=O)NC; O=C(N)C(NC(=O)C(NC(=O)C(
    CC(=O)NC)Cc1ccc(OP(=O)(O)O)cc1)C(C)CC)CC
    (=O)N    		 N-{(2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-L-isoleucyl-L-aspartamide
    20506
    FYJ
    ZINC000013523496    		 12 C12 H14 O6 S InChI=1S/C12H14O6S/c13-7-
    8(14)10(11(16)17)18-12(9(
    7)15)19-6-4-2-1-3-5-6/h1-
    5,7-10,12-15H,(H,16,17)/t
    7-,8-,9+,10-,12-/m0/s1;
    XXJOOMMTHULGSD-LIJGXYGRSA-N    		 c1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@@H]([C@
    H](O2)C(=O)O)O)O)O; c1ccc(cc1)SC2C(C(C(C
    (O2)C(=O)O)O)O)O; C(C1OC(C(C(C1O)O)O)Sc2
    ccccc2)(=O)O; O[C@@H]1[C@@H](O)[C@@H](O[
    C@@H]([C@H]1O)C(O)=O)Sc2ccccc2; O[CH]1[C
    H](O)[CH](O[CH]([CH]1O)C(O)=O)Sc2ccccc2    		 phenyl 1-thio-beta-D-glucopyranosiduronic acid;
    phenyl 1-thio-beta-D-glucosiduronic acid;
    phenyl 1-thio-D-glucosiduronic acid;
    phenyl 1-thio-glucosiduronic acid
    20507
    FYK
    CHEMBL4061542    		 5 C13 H12 Cl N O5 InChI=1S/C13H12ClNO5/c14-
    8-5-9-11(6-10(8)19-7-1-2-
    7)20-13(18)15(9)4-3-12(16
    )17/h5-7H,1-4H2,(H,16,17);
    AYXQPTCYJAJHBG-UHFFFAOYSA-N    		 OC(=O)CCN1C(=O)Oc2cc(OC3CC3)c(Cl)cc12; c
    1c2c(cc(c1Cl)OC3CC3)OC(=O)N2CCC(=O)O    		 3-(5-chloro-6-cyclopropoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid
    20508
    FYL
    CHEMBL4747965    		 1 C21 H24 N4 O5 InChI=1S/C21H24N4O5/c1-15
    (28)20-23-8-9-25(20)11-17
    -10-19(30-24-17)7-4-16-2-
    5-18(6-3-16)29-14-21(22,1
    2-26)13-27/h2-3,5-6,8-10,
    15,26-28H,11-14,22H2,1H3/
    t15-/m0/s1;
    DKGUWMFQYQOPSO-HNNXBMFYSA-N    		 CC(c1nccn1Cc2cc(on2)C#Cc3ccc(cc3)OCC(CO)
    (CO)N)O; C[C@@H](c1nccn1Cc2cc(on2)C#Cc3c
    cc(cc3)OCC(CO)(CO)N)O; C[CH](O)c1nccn1Cc
    2cc(on2)C#Cc3ccc(OCC(N)(CO)CO)cc3; C[C@H
    ](O)c1nccn1Cc2cc(on2)C#Cc3ccc(OCC(N)(CO)
    CO)cc3    		 2-azanyl-2-[[4-[2-[3-[[2-[(1S)-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol
    20509
    FYM
    ZINC000095921392    		 4 C27 H28 N2 O7 InChI=1S/C27H28N2O7/c1-29
    (14-18-5-4-6-22(34-3)25(1
    8)27(31)32)15-19-11-23-24
    (36-16-35-23)12-21(19)26(
    30)28-13-17-7-9-20(33-2)1
    0-8-17/h4-12H,13-16H2,1-3
    H3,(H,28,30)(H,31,32);
    ROSKQERDRZMWLB-UHFFFAOYSA-N    		 COc1ccc(CNC(=O)c2cc3OCOc3cc2CN(C)Cc4cccc
    (OC)c4C(O)=O)cc1; O=C(O)c1c(OC)cccc1CN(C
    )Cc2c(cc3OCOc3c2)C(=O)NCc4ccc(OC)cc4; CN
    (Cc1cccc(c1C(=O)O)OC)Cc2cc3c(cc2C(=O)NCc
    4ccc(cc4)OC)OCO3    		 2-methoxy-6-[[[6-[(4-methoxyphenyl)methylcarbamoyl]-1,3-benzodioxol-5-yl]methyl-methyl-amino]methyl]benzoic acid
    20510
    FYN
    ZINC000008551237    		 3 C22 H36 N7 O17 P3 S InChI=1S/C22H36N7O17P3S/c
    1-22(2,17(33)20(34)25-4-3
    -13(31)24-5-6-50-11-30)8-
    43-49(40,41)46-48(38,39)4
    2-7-12-16(45-47(35,36)37)
    15(32)21(44-12)29-10-28-1
    4-18(23)26-9-27-19(14)29/
    h9-12,15-17,21,32-33H,3-8
    H2,1-2H3,(H,24,31)(H,25,3
    4)(H,38,39)(H,40,41)(H2,2
    3,26,27)(H2,35,36,37)/t12
    -,15-,16-,17+,21-/m1/s1;
    SXMOKYXNAPLNCW-GORZOVPNSA-N    		 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH
    ]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncn
    c23)[CH](O)C(=O)NCCC(=O)NCCSC=O; CC(C)(C
    O[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([
    C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O
    )O)[C@H](C(=O)NCCC(=O)NCCSC=O)O; CC(C)(C
    OP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2n
    cnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC=
    O)O; CC(C)(CO[P@@](O)(=O)O[P@@](O)(=O)OC
    [C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O
    )n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)
    NCCSC=O; O=CSCCNC(=O)CCNC(=O)C(O)C(C)(C)
    COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12
    )N)C(O)C3OP(=O)(O)O
    20511
    FYO
    ZINC000103542206    		 2 C13 H8 N6 O3 InChI=1S/C13H8N6O3/c14-5-
    8-1-6(2-9(20)15-8)12-17-1
    3(19-18-12)7-3-10(21)16-1
    1(22)4-7/h1-3H,4H2,(H,15,
    20)(H,16,21,22)(H,17,18,1
    9);
    YUNURAZDMHEFGV-UHFFFAOYSA-N    		 C1C(=CC(=O)NC1=O)c2[nH]nc(n2)C3=CC(=O)NC
    (=C3)C#N; O=C3C=C(c1nc(nn1)C=2C=C(C#N)NC
    (=O)C=2)CC(=O)N3; O=C1CC(=CC(=O)N1)c2[nH
    ]nc(n2)C3=CC(=O)NC(=C3)C#N    		 4-[5-(2,6-dioxo-1,2,3,6-tetrahydropyridin-4-yl)-1H-1,2,4-triazol-3-yl]-6-oxo-1,6-dihydropyridine-2-carbonitrile
    20512
    FYP
    CHEMBL407
    DB01205
    ZINC000000001464    		 16 C15 H14 F N3 O3 InChI=1S/C15H14FN3O3/c1-3
    -22-15(21)13-12-7-18(2)14
    (20)10-6-9(16)4-5-11(10)1
    9(12)8-17-13/h4-6,8H,3,7H
    2,1-2H3;
    OFBIFZUFASYYRE-UHFFFAOYSA-N    		 CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(F)ccc23;
    CCOC(c3c2CN(C(c1c(ccc(c1)F)n2cn3)=O)C)=O
    ; CCOC(=O)c1c2n(cn1)-c3ccc(cc3C(=O)N(C2)
    C)F    		 ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;
    Flumazenil
    20513
    FYQ
    ZINC000044670781    		 2 C21 H31 N6 O10 P InChI=1S/C21H31N6O10P/c1-
    25-18(30)9-12(8-11-2-4-13
    (5-3-11)37-38(34,35)36)20
    (32)26-14(6-7-16(22)28)21
    (33)27-15(19(24)31)10-17(
    23)29/h2-5,12,14-15H,6-10
    H2,1H3,(H2,22,28)(H2,23,2
    9)(H2,24,31)(H,25,30)(H,2
    6,32)(H,27,33)(H2,34,35,3
    6)/t12-,14+,15+/m1/s1;
    KWOJJSIJYPOAJI-SNPRPXQTSA-N    		 CNC(=O)C[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C
    (=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=
    O)C(N)=O; CNC(=O)C[C@@H](Cc1ccc(cc1)OP(=
    O)(O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H
    ](CC(=O)N)C(=O)N; CNC(=O)C[CH](Cc1ccc(O[
    P](O)(O)=O)cc1)C(=O)N[CH](CCC(N)=O)C(=O)
    N[CH](CC(N)=O)C(N)=O; CNC(=O)CC(Cc1ccc(c
    c1)OP(=O)(O)O)C(=O)NC(CCC(=O)N)C(=O)NC(C
    C(=O)N)C(=O)N    		 N~2~-{(2R)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-L-glutaminyl-L-aspartamide
    20514
    FYR
    CHEMBL475848
    ZINC000039194529    		 1 C13 H10 O3 InChI=1S/C13H10O3/c14-12-
    8-10(6-7-11(12)13(15)16)9
    -4-2-1-3-5-9/h1-8,14H,(H,
    15,16);
    IDXMMAOAJXZWSS-UHFFFAOYSA-N    		 OC(=O)c1ccc(cc1O)c2ccccc2; c1ccc(cc1)c2c
    cc(c(c2)O)C(=O)O    		 2-oxidanyl-4-phenyl-benzoic acid
    20515
    FYS    		 2 C22 H22 O3 InChI=1S/C22H22O3/c1-2-21
    (15-3-9-18(23)10-4-15)22(
    16-5-11-19(24)12-6-16)17-
    7-13-20(25)14-8-17/h3-14,
    21-25H,2H2,1H3/t21-/m0/s1;
    UXOAPYKBADUIAI-NRFANRHFSA-N    		 CC[CH](C(c1ccc(O)cc1)c2ccc(O)cc2)c3ccc(O
    )cc3; CC[C@H](C(c1ccc(O)cc1)c2ccc(O)cc2)
    c3ccc(O)cc3; CCC(c1ccc(O)cc1)C(c2ccc(O)c
    c2)c3ccc(cc3)O; CC[C@@H](c1ccc(cc1)O)C(c
    2ccc(cc2)O)c3ccc(cc3)O; CCC(c1ccc(cc1)O)
    C(c2ccc(cc2)O)c3ccc(cc3)O    		 4,4',4''-[(2R)-butane-1,1,2-triyl]triphenol
    20516
    FYU
    ZINC000000434270    		 4 C5 H4 N2 O3 InChI=1S/C5H4N2O3/c8-2-3-
    1-6-5(10)7-4(3)9/h1-2H,(H
    2,6,7,9,10);
    OHAMXGZMZZWRCA-UHFFFAOYSA-N    		 N1C(NC(C(=C1)C=O)=O)=O; O=CC1=CNC(=O)NC1
    =O; C1=C(C(=O)NC(=O)N1)C=O    		 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde;
    5-formyluracil
    20517
    FYV
    CHEMBL1240591
    ZINC000042827388    		 1 C11 H8 N4 InChI=1S/C11H8N4/c1-2-11-
    13-8-10(15(11)14-5-1)9-3-
    6-12-7-4-9/h1-8H;
    JVTKTZKSPATBCI-UHFFFAOYSA-N    		 c1cnn2c(c1)ncc2c3ccncc3; c1cc2ncc(n2nc1)
    c3ccncc3; c1cc(ccn1)c2n3c(nc2)cccn3    		 3-(pyridin-4-yl)imidazo[1,2-b]pyridazine
    20518
    FYW
    CHEMBL4115154    		 2 C21 H18 F3 N5 O3 InChI=1S/C21H18F3N5O3/c22
    -21(23,24)32-17-3-1-15(2-
    4-17)28-20(31)13-7-18(14-
    8-25-12-26-9-14)19(27-10-
    13)29-6-5-16(30)11-29/h1-
    4,7-10,12,16,30H,5-6,11H2
    ,(H,28,31)/t16-/m1/s1;
    LARFZNXVNANWFD-MRXNPFEDSA-N    		 c1cc(ccc1NC(=O)c2cc(c(nc2)N3CCC(C3)O)c4c
    ncnc4)OC(F)(F)F; O[CH]1CCN(C1)c2ncc(cc2c
    3cncnc3)C(=O)Nc4ccc(OC(F)(F)F)cc4; c1cc(
    ccc1NC(=O)c2cc(c(nc2)N3CC[C@H](C3)O)c4cn
    cnc4)OC(F)(F)F; O[C@@H]1CCN(C1)c2ncc(cc2
    c3cncnc3)C(=O)Nc4ccc(OC(F)(F)F)cc4    		 6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-5-pyrimidin-5-yl-~{N}-[4-(trifluoromethyloxy)phenyl]pyridine-3-carboxamide
    20519
    FYX
    CHEMBL1078685
    DB01685
    ZINC000013536586    		 2 C13 H8 N6 InChI=1S/C13H8N6/c14-8-11
    -7-10(3-6-16-11)13-17-12(
    18-19-13)9-1-4-15-5-2-9/h
    1-7H,(H,17,18,19);
    UBVZQGOVTLIHLH-UHFFFAOYSA-N    		 c1cnccc1c2[nH]nc(n2)c3ccnc(c3)C#N; N#Cc3
    nccc(c2nc(c1ccncc1)nn2)c3; N#Cc1cc(ccn1)
    c2n[nH]c(n2)c3ccncc3    		 4-(5-PYRIDIN-4-YL-1H-1,2,4-TRIAZOL-3-YL)PYRIDINE-2-CARBONITRILE;
    4-[5-PYRIDIN-4-YL-1H-[1,2,4]TRIAZOL-3-YL]-PYRIDINE-2-CARBONITRILE
    20520
    FYY    		 2 C14 H15 B Br N O InChI=1S/C14H15BBrNO/c16-
    14-8-6-13(7-9-14)15(18-11
    -10-17)12-4-2-1-3-5-12/h1
    -9H,10-11,17H2;
    WVCHSOYKLDCILQ-UHFFFAOYSA-N    		 B(c1ccccc1)(c2ccc(cc2)Br)OCCN; NCCOB(c1c
    cccc1)c2ccc(Br)cc2; B(c1ccc(Br)cc1)(c2cc
    ccc2)OCCN    		 2-aminoethyl (4-bromophenyl)phenylborinate
    20521
    FYZ
    ZINC000098208911    		 4 C21 H22 O6 InChI=1S/C21H22O6/c22-13-
    17-18(23)19(24)20(25)21(2
    7-17)26-12-4-5-14-8-10-16
    (11-9-14)15-6-2-1-3-7-15/
    h1-3,6-11,17-25H,12-13H2/
    t17-,18-,19+,20+,21+/m1/s
    1;
    UEPMXFZVTJIHES-MJCUULBUSA-N    		 OC[CH]1O[CH](OCC#Cc2ccc(cc2)c3ccccc3)[CH
    ](O)[CH](O)[CH]1O; OC[C@H]1O[C@H](OCC#Cc
    2ccc(cc2)c3ccccc3)[C@@H](O)[C@@H](O)[C@@
    H]1O; c1ccc(cc1)c2ccc(cc2)C#CCO[C@@H]3[C
    @H]([C@H]([C@@H]([C@H](O3)CO)O)O)O; C(#C
    c2ccc(c1ccccc1)cc2)COC3OC(C(O)C(O)C3O)CO
    ; c1ccc(cc1)c2ccc(cc2)C#CCOC3C(C(C(C(O3)
    CO)O)O)O    		 (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-(4-phenylphenyl)prop-2-ynoxy]oxane-3,4,5-triol
    20522
    FZ0
    CHEMBL4758755
    ZINC000019431283    		 2 C9 H9 F3 N2 O2 InChI=1S/C9H9F3N2O2/c10-9
    (11,12)16-7-3-1-2-6(4-7)1
    4-8(15)5-13/h1-4H,5,13H2,
    (H,14,15);
    BZQGZAVHPZXJBL-UHFFFAOYSA-N    		 c1cc(cc(c1)OC(F)(F)F)NC(=O)CN; NCC(=O)Nc
    1cccc(OC(F)(F)F)c1    		 2-azanyl-N-[3-(trifluoromethyloxy)phenyl]ethanamide
    20523
    FZ1
    CHEMBL4079583
    ZINC000095921329    		 1 C24 H23 N5 O InChI=1S/C24H23N5O/c1-30-
    19-11-9-18(10-12-19)28-14
    -16-29(17-15-28)24-20-6-2
    -3-7-21(20)26-23(27-24)22
    -8-4-5-13-25-22/h2-13H,14
    -17H2,1H3;
    BNLATJNUBANGFF-UHFFFAOYSA-N    		 COc1ccc(cc1)N2CCN(CC2)c3nc(nc4ccccc34)c5
    ccccn5; n1c(nc4c(c1N3CCN(c2ccc(OC)cc2)CC
    3)cccc4)c5ncccc5; COc1ccc(cc1)N2CCN(CC2)
    c3c4ccccc4nc(n3)c5ccccn5    		 4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(pyridin-2-yl)quinazoline
    20524
    FZ3
    CHEMBL213493    		 1 C12 H13 Cl N2 InChI=1S/C12H13ClN2/c13-1
    2-5-3-11(4-6-12)2-1-8-15-
    9-7-14-10-15/h3-7,9-10H,1
    -2,8H2;
    CLJJKXWBLJQDDT-UHFFFAOYSA-N    		 c1cc(ccc1CCCn2ccnc2)Cl; Clc1ccc(CCCn2ccn
    c2)cc1    		 1-[3-(4-chlorophenyl)propyl]imidazole
    20525
    FZ4
    CHEMBL169233
    ZINC000169743034    		 74 C14 H16 B N O InChI=1S/C14H16BNO/c16-11
    -12-17-15(13-7-3-1-4-8-13
    )14-9-5-2-6-10-14/h1-10H,
    11-12,16H2;
    BLZVCIGGICSWIG-UHFFFAOYSA-N    		 B(c1ccccc1)(c2ccccc2)OCCN; NCCOB(c1ccccc
    1)c2ccccc2    		 2-aminoethyl diphenylborinate
    20526
    FZ5
    CHEMBL562562
    ZINC000084336642    		 1 C23 H28 O10 InChI=1S/C23H28O10/c1-11(
    25)19-13(5-3-12-4-6-15(27
    )17(9-12)31-2)14(26)7-8-1
    6(19)32-23-22(30)21(29)20
    (28)18(10-24)33-23/h4,6-9
    ,18,20-24,26-30H,3,5,10H2
    ,1-2H3/t18-,20-,21+,22-,2
    3-/m1/s1;
    YRCZOJOYJCLBDV-DODNOZFWSA-N    		 CC(=O)c1c(ccc(c1CCc2ccc(c(c2)OC)O)O)O[C@
    H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
    ; COc1cc(CCc2c(O)ccc(O[CH]3O[CH](CO)[CH]
    (O)[CH](O)[CH]3O)c2C(C)=O)ccc1O; COc1cc(
    CCc2c(O)ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[
    C@H](O)[C@H]3O)c2C(C)=O)ccc1O; CC(=O)c1c
    (ccc(c1CCc2ccc(c(c2)OC)O)O)OC3C(C(C(C(O3
    )CO)O)O)O    		 Scorzodihydrostilbene A
    20527
    FZ6
    CHEMBL4747065    		 2 C10 H11 F3 N2 O3 InChI=1S/C10H11F3N2O3/c11
    -10(12,13)18-7-3-1-2-6(4-
    7)15-9(17)8(14)5-16/h1-4,
    8,16H,5,14H2,(H,15,17)/t8
    -/m1/s1;
    QKKNXONMXNVCIX-MRVPVSSYSA-N    		 N[C@H](CO)C(=O)Nc1cccc(OC(F)(F)F)c1; c1c
    c(cc(c1)OC(F)(F)F)NC(=O)[C@@H](CO)N; N[C
    H](CO)C(=O)Nc1cccc(OC(F)(F)F)c1; c1cc(cc
    (c1)OC(F)(F)F)NC(=O)C(CO)N    		 (2R)-2-azanyl-3-oxidanyl-N-[3-(trifluoromethyloxy)phenyl]propanamide
    20528
    FZ8    		 1 C17 H17 N7 InChI=1S/C17H17N7/c1-2-4-
    14-13(3-1)21-15(22-14)11-
    5-7-24(8-6-11)17-12-9-20-
    23-16(12)18-10-19-17/h1-4
    ,9-11H,5-8H2,(H,21,22)(H,
    18,19,20,23);
    SAOVCWDCHHZCCL-UHFFFAOYSA-N    		 n1c(c2c(nc1)nnc2)N5CCC(c4nc3ccccc3n4)CC5
    ; c1ccc2c(c1)[nH]c(n2)C3CCN(CC3)c4c5cn[n
    H]c5ncn4; C1CN(CCC1c2[nH]c3ccccc3n2)c4nc
    nc5[nH]ncc45    		 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine
    20529
    FZ9
    ZINC000012556526    		 1 C18 H16 N6 InChI=1S/C18H16N6/c1-2-4-
    16-13(3-1)14(9-19-16)12-5
    -7-24(8-6-12)18-15-10-22-
    23-17(15)20-11-21-18/h1-5
    ,9-11,19H,6-8H2,(H,20,21,
    22,23);
    QOXYIHCPHZOWJH-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c[nH]2)C3=CCN(CC3)c4c5cn[nH
    ]c5ncn4; C1CC(=CCN1c2ncnc3[nH]ncc23)c4c[
    nH]c5ccccc45; n1c(c2c(nc1)nnc2)N5CC=C(c4
    c3ccccc3nc4)CC5    		 4-[4-(1H-indol-3-yl)-3,6-dihydropyridin-1(2H)-yl]-1H-pyrazolo[3,4-d]pyrimidine
    20530
    FZA
    CHEMBL4794748    		 3 C21 H21 N3 O3 InChI=1S/C21H21N3O3/c1-23
    -14-7-5-9-16(27-3)18(14)2
    1(25)24-11-10-12-17-13(22
    -19(12)20(23)24)6-4-8-15(
    17)26-2/h4-9,20,22H,10-11
    H2,1-3H3/t20-/m0/s1;
    FFAIVCGLKMKWII-FQEVSTJZSA-N    		 CN1c2cccc(c2C(=O)N3[C@H]1c4c(c5c([nH]4)c
    ccc5OC)CC3)OC; CN1c2cccc(c2C(=O)N3C1c4c(
    c5c([nH]4)cccc5OC)CC3)OC; c1ccc5c(c1OC)C
    (N4C(c2c(c3c(n2)cccc3OC)CC4)N5C)=O; COc1
    cccc2[nH]c3[C@H]4N(C)c5cccc(OC)c5C(=O)N4
    CCc3c12; COc1cccc2[nH]c3[CH]4N(C)c5cccc(
    OC)c5C(=O)N4CCc3c12    		 (13bS)-4,9-dimethoxy-14-methyl-8,13,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one
    20531
    FZB
    CHEMBL3586718
    ZINC000473134300    		 1 C17 H22 N4 O InChI=1S/C17H22N4O/c1-10-
    7-11-5-6-18-16(15(11)20-1
    7(10)22)19-12-8-13-3-4-14
    (9-12)21(13)2/h5-7,12-14H
    ,3-4,8-9H2,1-2H3,(H,18,19
    )(H,20,22)/t12-,13-,14+;
    HBGWEOSHQILMON-ZSOGYDGISA-N    		 CC1=Cc2ccnc(c2NC1=O)NC3CC4CCC(C3)N4C; CN
    1[CH]2CC[CH]1C[CH](C2)Nc3nccc4C=C(C)C(=O
    )Nc34; CC1=Cc2ccnc(c2NC1=O)NC3C[C@H]4CC[
    C@@H](C3)N4C; CN1[C@@H]2CC[C@H]1C[C@@H](
    C2)Nc3nccc4C=C(C)C(=O)Nc34    		 3-methyl-8-((8-methyl-8-azabicyclooctan-3-yl)amino)-1,7-naphthyridin-2(1H)-one
    20532
    FZC    		 1 C25 H26 Cl N5 O2 InChI=1S/C25H26ClN5O2/c1-
    14-8-9-28-25(29-14)33-19-
    6-7-20(21(26)13-19)16-10-
    22-24(15(2)30-31-22)23(11
    -16)32-18-5-3-4-17(27)12-
    18/h6-11,13,17-18H,3-5,12
    ,27H2,1-2H3,(H,30,31)/t17
    -,18+/m1/s1;
    NKDAXLGSBPGRHC-MSOLQXFVSA-N    		 Cc1ccnc(Oc2ccc(c(Cl)c2)c3cc4[nH]nc(C)c4c
    (O[C@H]5CCC[C@@H](N)C5)c3)n1; Cc1ccnc(n1
    )Oc2ccc(c(c2)Cl)c3cc4c(c(n[nH]4)C)c(c3)O
    [C@H]5CCC[C@H](C5)N; Cc1ccnc(Oc2ccc(c(Cl
    )c2)c3cc4[nH]nc(C)c4c(O[CH]5CCC[CH](N)C5
    )c3)n1; Cc1ccnc(n1)Oc2ccc(c(c2)Cl)c3cc4c
    (c(n[nH]4)C)c(c3)OC5CCCC(C5)N    		 (1~{R},3~{S})-3-[[6-[2-chloranyl-4-(4-methylpyrimidin-2-yl)oxy-phenyl]-3-methyl-1~{H}-indazol-4-yl]oxy]cyclohexan-1-amine
    20533
    FZE
    CHEMBL4242484    		 1 C30 H37 F2 N5 O InChI=1S/C30H37F2N5O/c1-1
    7-11-20(15-33-14-17)24-16
    -34-28(27-23(24)12-18(2)2
    9(38)37-27)36-26-13-21-4-
    6-25(35-21)22(26)5-3-19-7
    -9-30(31,32)10-8-19/h11-1
    2,14-16,19,21-22,25-26,35
    H,3-10,13H2,1-2H3,(H,34,3
    6)(H,37,38)/t21-,22-,25+,
    26-/m1/s1;
    XSDXNVMLXLEGSP-ULDOEVFSSA-N    		 Cc1cncc(c1)c2cnc(N[CH]3C[CH]4CC[CH](N4)[
    CH]3CCC5CCC(F)(F)CC5)c6NC(=O)C(=Cc26)C;
    Cc1cncc(c1)c2cnc(N[C@@H]3C[C@H]4CC[C@H](
    N4)[C@H]3CCC5CCC(F)(F)CC5)c6NC(=O)C(=Cc2
    6)C; Cc1cc(cnc1)c2cnc(c3c2C=C(C(=O)N3)C)
    NC4CC5CCC(C4CCC6CCC(CC6)(F)F)N5; Cc1cc(c
    nc1)c2cnc(c3c2C=C(C(=O)N3)C)N[C@@H]4C[C@
    H]5CC[C@@H]([C@H]4CCC6CCC(CC6)(F)F)N5    		 8-(((1R,2R,3R,5S)-2-(2-(4,4-difluorocyclohexyl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one
    20534
    FZF
    CHEMBL5092617    		 1 C25 H29 N7 O3 InChI=1S/C25H29N7O3/c1-34
    -20-13-16(24(33)32-9-11-3
    5-12-10-32)7-8-19(20)29-2
    5-30-22-21(17(14-26)15-27
    -22)23(31-25)28-18-5-3-2-
    4-6-18/h7-8,13,15,18H,2-6
    ,9-12H2,1H3,(H3,27,28,29,
    30,31);
    IOKQAXDJAARNRZ-UHFFFAOYSA-N    		 COc1cc(ccc1Nc2nc3[nH]cc(C#N)c3c(NC4CCCCC
    4)n2)C(=O)N5CCOCC5; COc1cc(ccc1Nc2nc3c(c
    (c[nH]3)C#N)c(n2)NC4CCCCC4)C(=O)N5CCOCC5    		 4-(cyclohexylamino)-2-[(2-methoxy-4-morpholin-4-ylcarbonyl-phenyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
    20535
    FZH
    CHEMBL4246741    		 1 C30 H38 N4 O3 S InChI=1S/C30H38N4O3S/c1-1
    8-13-21(17-31-16-18)23-6-
    8-27(29-25(23)14-19(2)30(
    35)34-29)33-28-15-22-4-7-
    26(32-22)24(28)5-3-20-9-1
    1-38(36,37)12-10-20/h6,8,
    13-14,16-17,20,22,24,26,2
    8,32-33H,3-5,7,9-12,15H2,
    1-2H3,(H,34,35)/t22-,24-,
    26+,28-/m1/s1;
    RYLMNRNKGQACDG-PVRUFOIFSA-N    		 Cc1cc(cnc1)c2ccc(c3c2C=C(C(=O)N3)C)N[C@@
    H]4C[C@H]5CC[C@@H]([C@H]4CCC6CCS(=O)(=O)
    CC6)N5; Cc1cc(cnc1)c2ccc(c3c2C=C(C(=O)N3
    )C)NC4CC5CCC(C4CCC6CCS(=O)(=O)CC6)N5; Cc
    1cncc(c1)c2ccc(N[C@@H]3C[C@H]4CC[C@H](N4
    )[C@H]3CCC5CC[S](=O)(=O)CC5)c6NC(=O)C(=C
    c26)C; Cc1cncc(c1)c2ccc(N[CH]3C[CH]4CC[C
    H](N4)[CH]3CCC5CC[S](=O)(=O)CC5)c6NC(=O)
    C(=Cc26)C    		 8-[[(1~{S},2~{R},3~{R},5~{R})-2-[2-[1,1-bis(oxidanylidene)thian-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1~{H}-quinolin-2-one
    20536
    FZI    		 3 C23 H38 N4 O10 S InChI=1S/C23H38N4O10S/c1-
    13(2)8-16(26-21(31)36-12-
    14-10-27(11-14)22(32)37-2
    3(3,4)5)19(29)25-17(20(30
    )38(33,34)35)9-15-6-7-24-
    18(15)28/h6-7,13-17,20,30
    H,8-12H2,1-5H3,(H,24,28)(
    H,25,29)(H,26,31)(H,33,34
    ,35)/t15-,16-,17-,20?/m0/
    s1;
    WDYXMIZDWOFVQK-HTCLRFROSA-N    		 CC(C)C[CH](NC(=O)OCC1CN(C1)C(=O)OC(C)(C)
    C)C(=O)N[CH](C[CH]2C=CNC2=O)[CH](O)[S](O
    )(=O)=O; CC(C)(C)OC(=O)N1CC(COC(=O)NC(CC
    (C)C)C(=O)NC(CC2C=CNC2=O)C(O)S(=O)(=O)O)
    C1; CC(C)C[C@H](NC(=O)OCC1CN(C1)C(=O)OC(
    C)(C)C)C(=O)N[C@@H](C[C@@H]2C=CNC2=O)[C@
    @H](O)[S](O)(=O)=O; CC(C)CC(C(=O)NC(CC1C
    =CNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CN(C2)C
    (=O)OC(C)(C)C; CC(C)C[C@@H](C(=O)N[C@@H]
    (C[C@@H]1C=CNC1=O)[C@@H](O)S(=O)(=O)O)NC
    (=O)OCC2CN(C2)C(=O)OC(C)(C)C    		 (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid
    20537
    FZJ
    CHEMBL4071021    		 1 C13 H13 N5 O2 InChI=1S/C13H13N5O2/c1-13
    (2)17-11(19)9-4-3-8(12(20
    )18(9)13)16-10-5-6-14-7-1
    5-10/h3-7H,1-2H3,(H,17,19
    )(H,14,15,16);
    YUDKTFUCCPOVGR-UHFFFAOYSA-N    		 c1nccc(n1)NC2=CC=C3C(=O)NC(N3C2=O)(C)C;
    CC1(NC(=O)C2=CC=C(C(=O)N21)Nc3ccncn3)C;
    CC1(C)NC(=O)C2=CC=C(Nc3ccncn3)C(=O)N12    		 3,3-dimethyl-6-[(pyrimidin-4-yl)amino]-2,3-dihydroimidazo[1,5-a]pyridine-1,5-dione
    20538
    FZK    		 5 C12 H18 N4 O10 S InChI=1S/C12H18N4O10S/c13
    -5(3-17)10(21)15-27(23,24
    )25-4-6-8(19)9(20)11(26-6
    )16-2-1-7(18)14-12(16)22/
    h1-2,5-6,8-9,11,17,19-20H
    ,3-4,13H2,(H,15,21)(H,14,
    18,22)/t5-,6+,8+,9+,11+/m
    0/s1;
    QIOFKSOPWDKKDG-DANLAGSESA-N    		 N[CH](CO)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([
    CH](O)[CH]1O)N2C=CC(=O)NC2=O; C1=CN(C(=O
    )NC1=O)C2C(C(C(O2)COS(=O)(=O)NC(=O)C(CO)
    N)O)O; N[C@@H](CO)C(=O)N[S](=O)(=O)OC[C@
    H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2
    =O; C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]
    ([C@H](O2)COS(=O)(=O)NC(=O)[C@H](CO)N)O)
    O    		 5'-O-(N-(L-seryl)-Sulfamoyl)uridine
    20539
    FZL
    CHEMBL5092060    		 1 C24 H27 N7 O2 InChI=1S/C24H27N7O2/c1-33
    -19-12-17(31-11-5-8-20(31
    )32)9-10-18(19)28-24-29-2
    2-21(15(13-25)14-26-22)23
    (30-24)27-16-6-3-2-4-7-16
    /h9-10,12,14,16H,2-8,11H2
    ,1H3,(H3,26,27,28,29,30);
    LOHMGKJWMIIPRA-UHFFFAOYSA-N    		 COc1cc(ccc1Nc2nc3c(c(c[nH]3)C#N)c(n2)NC4
    CCCCC4)N5CCCC5=O; COc1cc(ccc1Nc2nc3[nH]c
    c(C#N)c3c(NC4CCCCC4)n2)N5CCCC5=O    		 4-(cyclohexylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
    20540
    FZM
    CHEMBL1380070
    ZINC000000241083    		 1 C12 H12 N2 InChI=1S/C12H12N2/c1-2-5-
    10(6-3-1)11-9-14-8-4-7-12
    (14)13-11/h1-3,5-6,9H,4,7
    -8H2;
    PPYLPCSLYXBQRM-UHFFFAOYSA-N    		 C1Cn2cc(nc2C1)c3ccccc3; c1cccc(c1)c2nc3n
    (c2)CCC3; c1ccc(cc1)c2cn3c(n2)CCC3    		 2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
    20541
    FZN
    ZINC000098208912    		 0 C23 H37 N7 O15 P2 S InChI=1S/C23H37N7O15P2S/c
    1-10(26-5-3-2-4-11(24)22(
    35)36)48-23-18(34)16(32)1
    3(44-23)7-42-47(39,40)45-
    46(37,38)41-6-12-15(31)17
    (33)21(43-12)30-9-29-14-1
    9(25)27-8-28-20(14)30/h8-
    9,11-13,15-18,21,23,31-34
    H,2-7,24H2,1H3,(H,35,36)(
    H,37,38)(H,39,40)(H2,25,2
    7,28)/b26-10-/t11-,12+,13
    +,15+,16+,17+,18+,21+,23+
    /m0/s1;
    MURMPVFXCLHZCX-WVAZNDMKSA-N    		 CC(S[CH]1O[CH](CO[P](O)(=O)O[P](O)(=O)OC
    [CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc3
    4)[CH](O)[CH]1O)=NCCCC[CH](N)C(O)=O; C/C
    (=N/CCCC[C@@H](C(=O)O)N)/S[C@@H]1[C@@H](
    [C@@H]([C@H](O1)CO[P@@](=O)(O)O[P@](=O)(
    O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c
    3ncnc4N)O)O)O)O; CC(S[C@H]1O[C@H](CO[P@]
    (O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H]
    (O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@@H](O)[C
    @H]1O)=NCCCC[C@H](N)C(O)=O; CC(=NCCCCC(C
    (=O)O)N)SC1C(C(C(O1)COP(=O)(O)OP(=O)(O)O
    CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O)O; O=P(
    O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OP(=O
    )(O)OCC4OC(S\C(=N/CCCCC(C(=O)O)N)C)C(O)C
    4O    		 (2S)-2-amino-6-{[(1Z)-1-{[(2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]sulfanyl}ethylidene]amino}hexanoic acid
    20542
    FZO
    CHEMBL5088755    		 1 C23 H25 N7 O3 InChI=1S/C23H25N7O3/c1-32
    -18-11-16(30-8-2-3-19(30)
    31)4-5-17(18)27-23-28-21-
    20(14(12-24)13-25-21)22(2
    9-23)26-15-6-9-33-10-7-15
    /h4-5,11,13,15H,2-3,6-10H
    2,1H3,(H3,25,26,27,28,29);
    GWQWEYUZUSIHAO-UHFFFAOYSA-N    		 COc1cc(ccc1Nc2nc3[nH]cc(C#N)c3c(NC4CCOCC
    4)n2)N5CCCC5=O; COc1cc(ccc1Nc2nc3c(c(c[n
    H]3)C#N)c(n2)NC4CCOCC4)N5CCCC5=O    		 2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
    20543
    FZP    		 1 C25 H24 F N7 O3 InChI=1S/C25H24FN7O3/c1-3
    -23(34)28-19-5-4-6-20(15-
    19)33(25(35)36-16-17-7-9-
    18(26)10-8-17)22-11-13-27
    -24(30-22)29-21-12-14-32(
    2)31-21/h4-15H,3,16H2,1-2
    H3,(H,28,34)(H,27,29,30,3
    1);
    RAWSYDZNFQZYFL-UHFFFAOYSA-N    		 CCC(=O)Nc1cccc(c1)N(c2ccnc(n2)Nc3ccn(n3)
    C)C(=O)OCc4ccc(cc4)F; CCC(=O)Nc1cccc(c1)
    N(C(=O)OCc2ccc(F)cc2)c3ccnc(Nc4ccn(C)n4)
    n3; c1(ccn(n1)C)Nc4nc(N(C(=O)OCc2ccc(F)c
    c2)c3cccc(c3)NC(CC)=O)ccn4    		 (4-fluorophenyl)methyl {2-[(1-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl}[3-(propanoylamino)phenyl]carbamate
    20544
    FZQ    		 5 C12 H19 N5 O9 S InChI=1S/C12H19N5O9S/c13-
    5(3-18)10(21)16-27(23,24)
    25-4-6-8(19)9(20)11(26-6)
    17-2-1-7(14)15-12(17)22/h
    1-2,5-6,8-9,11,18-20H,3-4
    ,13H2,(H,16,21)(H2,14,15,
    22)/t5-,6+,8+,9+,11+/m0/s
    1;
    KLHALWQAANSHJB-DANLAGSESA-N    		 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@
    H](O2)COS(=O)(=O)NC(=O)[C@H](CO)N)O)O; N
    [C@@H](CO)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H
    ]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N; C1=C
    N(C(=O)N=C1N)C2C(C(C(O2)COS(=O)(=O)NC(=O
    )C(CO)N)O)O; N[CH](CO)C(=O)N[S](=O)(=O)O
    C[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)
    N    		 5'-O-(N-(L-seryl)-sulfamoyl)cytidine
    20545
    FZR
    CHEMBL5079268    		 1 C17 H20 N8 InChI=1S/C17H20N8/c1-25-1
    0-13(9-20-25)22-17-23-15-
    14(11(7-18)8-19-15)16(24-
    17)21-12-5-3-2-4-6-12/h8-
    10,12H,2-6H2,1H3,(H3,19,2
    1,22,23,24);
    KGMINTBDNKGRFK-UHFFFAOYSA-N    		 Cn1cc(cn1)Nc2nc3c(c(c[nH]3)C#N)c(n2)NC4C
    CCCC4; Cn1cc(Nc2nc3[nH]cc(C#N)c3c(NC4CCC
    CC4)n2)cn1    		 4-(cyclohexylamino)-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
    20546
    FZS    		 6 C14 H17 N5 O5 S2 InChI=1S/C14H17N5O5S2/c1-
    6-4-25-12(18-9(6)13(22)23
    )7(3-20)16-11(21)10(19-24
    -2)8-5-26-14(15)17-8/h5,7
    ,12,20H,1,3-4H2,2H3,(H2,1
    5,17)(H,16,21)(H,22,23)/b
    19-10-/t7-,12+/m0/s1;
    BPQMPOALEVUCBW-FFHDXYSJSA-N    		 CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H](CO)[C@@
    H]2N=C(C(=C)CS2)C(=O)O; CON=C(C(=O)N[CH]
    (CO)[CH]1SCC(=C)C(=N1)C(O)=O)c2csc(N)n2;
    CO\N=C(/C(=O)N[C@@H](CO)[C@H]1SCC(=C)C(
    =N1)C(O)=O)c2csc(N)n2; CON=C(c1csc(n1)N)
    C(=O)NC(CO)C2N=C(C(=C)CS2)C(=O)O; OCC(NC
    (\C(=N/OC)c1csc(N)n1)=O)C2N=C(C(O)=O)C(=
    C)/CS2    		 (2R)-2-[(1S)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-hydroxyethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid;
    Ceftriaxone open, bound form
    20547
    FZT    		 5 C13 H20 N4 O10 S InChI=1S/C13H20N4O10S/c1-
    16-8(19)2-3-17(13(16)23)1
    2-10(21)9(20)7(27-12)5-26
    -28(24,25)15-11(22)6(14)4
    -18/h2-3,6-7,9-10,12,18,2
    0-21H,4-5,14H2,1H3,(H,15,
    22)/t6-,7+,9+,10+,12+/m0/
    s1;
    FDYLXUQGMZNPQQ-IXKMEIRJSA-N    		 CN1C(=O)C=CN([CH]2O[CH](CO[S](=O)(=O)NC(
    =O)[CH](N)CO)[CH](O)[CH]2O)C1=O; CN1C(=O
    )C=CN([C@@H]2O[C@H](CO[S](=O)(=O)NC(=O)[
    C@@H](N)CO)[C@@H](O)[C@H]2O)C1=O; CN1C(=
    O)C=CN(C1=O)C2C(C(C(O2)COS(=O)(=O)NC(=O)
    C(CO)N)O)O; CN1C(=O)C=CN(C1=O)[C@H]2[C@@
    H]([C@@H]([C@H](O2)COS(=O)(=O)NC(=O)[C@H
    ](CO)N)O)O    		 5'-O-(N-(L-seryl)-sulfamoyl)N3-methyluridine
    20548
    FZU
    ZINC000000895384    		 1 C6 H12 O6 InChI=1S/C6H12O6/c7-2-6(1
    1)5(10)4(9)3(8)1-12-6/h3-
    5,7-11H,1-2H2/t3-,4+,5+,6
    +/m0/s1;
    LKDRXBCSQODPBY-SLPGGIOYSA-N    		 OC[C]1(O)OC[CH](O)[CH](O)[CH]1O; OC[C@@]
    1(O)OC[C@H](O)[C@@H](O)[C@H]1O; C1[C@@H]
    ([C@H]([C@H]([C@](O1)(CO)O)O)O)O; C1C(C(
    C(C(O1)(CO)O)O)O)O    		 (2R,3R,4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
    20549
    FZV
    CHEMBL4635548    		 2 C30 H37 N3 O3 S InChI=1S/C30H37N3O3S/c1-3
    0(2,3)36-29(35)33-26(19-2
    3-11-6-4-7-12-23)22-37-27
    (20-24-13-8-5-9-14-24)28(
    34)32-18-16-25-15-10-17-3
    1-21-25/h4-15,17,21,26-27
    H,16,18-20,22H2,1-3H3,(H,
    32,34)(H,33,35)/t26-,27+/
    m0/s1;
    WMAJRQYZQMKYGY-RRPNLBNLSA-N    		 CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc2ccccc2
    )C(=O)NCCc3cccnc3; CC(C)(C)OC(=O)N[C@@H]
    (Cc1ccccc1)CS[C@H](Cc2ccccc2)C(=O)NCCc3c
    ccnc3; CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1c
    cccc1)C(=O)NCCc2cccnc2)Cc3ccccc3; CC(C)(
    C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCc
    2cccnc2)Cc3ccccc3; CC(OC(=O)NC(CSC(C(=O)
    NCCc1cccnc1)Cc2ccccc2)Cc3ccccc3)(C)C    		 tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
    20550
    FZW    		 1 C28 H20 F3 N7 O InChI=1S/C28H20F3N7O/c1-1
    7-9-10-18(26(39)34-22-8-2
    -7-21(14-22)28(29,30)31)1
    3-23(17)35-27-37-24(19-5-
    3-11-32-15-19)36-25(38-27
    )20-6-4-12-33-16-20/h2-16
    H,1H3,(H,34,39)(H,35,36,3
    7,38);
    FQDJXKXBKFLPSH-UHFFFAOYSA-N    		 Cc1ccc(cc1Nc2nc(nc(n2)c3cccnc3)c4cccnc4)
    C(=O)Nc5cccc(c5)C(F)(F)F    		 3-[(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide
    20551
    FZX
    CHEMBL352155
    ZINC000019941720    		 1 C11 H10 N2 O2 InChI=1S/C11H10N2O2/c14-1
    1(15)10-12-6-7-13(10)8-9-
    4-2-1-3-5-9/h1-7H,8H2,(H,
    14,15);
    QEEBXPXPYKOARL-UHFFFAOYSA-N    		 OC(=O)c1nccn1Cc2ccccc2; c1ccc(cc1)Cn2ccn
    c2C(=O)O    		 1-(phenylmethyl)imidazole-2-carboxylic acid
    20552
    FZZ
    ZINC000230586059    		 7 C22 H29 N4 O9 P InChI=1S/C22H29N4O9P/c1-9
    -5-12-15-11(6-22(3,4)16(1
    5)10(9)2)23-17-19(24-21(3
    1)25-20(17)30)26(12)7-13(
    27)18(29)14(28)8-35-36(32
    ,33)34/h5,13-14,18,27-29H
    ,6-8H2,1-4H3,(H2,32,33,34
    )(H2,24,25,30,31)/t13-,14
    +,18-/m0/s1;
    VYQCRFJWAWALRP-IYOUNJFTSA-N    		 Cc1cc2c3c(c1C)C(CC3=NC4=C(N2C[C@@H]([C@@
    H]([C@@H](COP(=O)(O)O)O)O)O)N=C(NC4=O)O)
    (C)C; Cc1cc2c3c(c1C)C(CC3=NC4=C(N2CC(C(C
    (COP(=O)(O)O)O)O)O)N=C(NC4=O)O)(C)C; Cc1
    cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O
    )=O)C3=C(N=C4CC(C)(C)c(c1C)c24)C(=O)NC(=
    N3)O; Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P
    ](O)(O)=O)C3=C(N=C4CC(C)(C)c(c1C)c24)C(=
    O)NC(=N3)O; O=C1NC(=O)N=C4C1N=C2CC(c3c2c
    (cc(c3C)C)N4CC(C(C(O)COP(O)(O)=O)O)O)(C)
    C    		 1-deoxy-5-O-phosphono-1-[(10aR)-2,2,3,4-tetramethyl-8,10-dioxo-1,2,8,9,10,10a-hexahydro-6H-indeno[1,7-ef]pyrimido[4,5-b][1,4]diazepin-6-yl]-D-ribitol
    20553
    G
    CHEMBL283807
    DB01972
    ZINC000002159505    		 194 C10 H14 N5 O8 P InChI=1S/C10H14N5O8P/c11-
    10-13-7-4(8(18)14-10)12-2
    -15(7)9-6(17)5(16)3(23-9)
    1-22-24(19,20)21/h2-3,5-6
    ,9,16-17H,1H2,(H2,19,20,2
    1)(H3,11,13,14,18)/t3-,5-
    ,6-,9-/m1/s1;
    RQFCJASXJCIDSX-UUOKFMHZSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P]
    (O)(O)=O)[C@@H](O)[C@H]3O; NC1=Nc2n(cnc2
    C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)
    [CH]3O; O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3
    O)COP(=O)(O)O; c1nc2c(n1C3C(C(C(O3)COP(=
    O)(O)O)O)O)N=C(NC2=O)N; c1nc2c(n1[C@H]3[
    C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=
    C(NC2=O)N    		 GUANOSINE-5'-MONOPHOSPHATE
    20554
    G00
    CHEMBL568966
    ZINC000004713685    		 2 C12 H17 Cl N2 O S InChI=1S/C12H17ClN2OS/c1-
    2-3-6-16-11-5-4-9(7-10(11
    )13)8-17-12(14)15/h4-5,7H
    ,2-3,6,8H2,1H3,(H3,14,15);
    IONZMLSFEITLRK-UHFFFAOYSA-N    		 CCCCOc1ccc(cc1Cl)CSC(=N)N; [H]/N=C(/N)\S
    Cc1ccc(c(c1)Cl)OCCCC; CCCCOc1ccc(CSC(N)=
    N)cc1Cl    		 4-butoxy-3-chlorobenzyl imidothiocarbamate
    20555
    G01
    CHEMBL1232884
    ZINC000034279157    		 2 C6 H12 N O6 P InChI=1S/C6H12NO6P/c1-14(
    12,13)7-4(6(10)11)2-3-5(8
    )9/h4H,2-3H2,1H3,(H,8,9)(
    H,10,11)(H2,7,12,13)/t4-/
    m1/s1;
    XVXVUGZUKCQIOK-SCSAIBSYSA-N    		 CP(=O)(NC(CCC(=O)O)C(=O)O)O; C[P](O)(=O)
    N[CH](CCC(O)=O)C(O)=O; O=C(O)CCC(NP(=O)(
    O)C)C(=O)O; C[P@](O)(=O)N[C@H](CCC(O)=O)
    C(O)=O; C[P@](=O)(N[C@H](CCC(=O)O)C(=O)O
    )O    		 N-[(R)-hydroxy(methyl)phosphoryl]-D-glutamic acid;
    N-PHOSPHONOMETHYL-D-GLUTAMIC ACID
    20556
    G02    		 1 C25 H19 F3 N8 O InChI=1S/C25H19F3N8O/c1-1
    4-6-7-15(24(37)32-17-5-3-
    4-16(11-17)25(26,27)28)10
    -19(14)33-21-18-12-31-36(
    2)23(18)35-22(34-21)20-13
    -29-8-9-30-20/h3-13H,1-2H
    3,(H,32,37)(H,33,34,35);
    NPNYLZWEJSSGBG-UHFFFAOYSA-N    		 Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cnccn4)C)C(
    =O)Nc5cccc(c5)C(F)(F)F; Cn1ncc2c(Nc3cc(c
    cc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc12)c5
    cnccn5    		 4-methyl-3-[(1-methyl-6-pyrazin-2-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide
    20557
    G03    		 4 C14 H23 N2 O7 P S InChI=1S/C14H23N2O7PS/c1-
    9-13(17)11(10(6-15-9)8-23
    -24(19,20)21)7-16-12(4-5-
    25-3)14(18)22-2/h6,12,16-
    17H,4-5,7-8H2,1-3H3,(H2,1
    9,20,21)/t12-/m0/s1;
    XFBSUAILPATRCO-LBPRGKRZSA-N    		 COC(=O)[C@H](CCSC)NCc1c(O)c(C)ncc1CO[P](
    O)(O)=O; Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CC
    SC)C(=O)OC)O; Cc1c(c(c(cn1)COP(=O)(O)O)C
    N[C@@H](CCSC)C(=O)OC)O; COC(=O)[CH](CCSC
    )NCc1c(O)c(C)ncc1CO[P](O)(O)=O    		 methyl (2S)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-4-methylsulfanyl-butanoate
    20558
    G04
    CHEMBL3577576
    ZINC000098208913    		 6 C29 H40 N2 O9 S InChI=1S/C29H40N2O9S/c1-1
    9(2)15-31(41(34,35)22-12-
    10-21(36-3)11-13-22)16-24
    (32)23(14-20-8-6-5-7-9-20
    )30-29(33)40-26-18-39-28-
    27(26)25(37-4)17-38-28/h5
    -13,19,23-28,32H,14-18H2,
    1-4H3,(H,30,33)/t23-,24+,
    25-,26-,27-,28+/m0/s1;
    YOBNNQXGIZIFRK-ZXOGEQNHSA-N    		 O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(
    =O)OC2COC3OCC(OC)C23)Cc4ccccc4; CO[C@H]1
    CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3
    )[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)c
    c4)[C@H]12; CC(C)CN(CC(C(Cc1ccccc1)NC(=O
    )OC2COC3C2C(CO3)OC)O)S(=O)(=O)c4ccc(cc4)
    OC; CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)N
    C(=O)O[C@H]2CO[C@@H]3[C@H]2[C@H](CO3)OC)
    O)S(=O)(=O)c4ccc(cc4)OC; CO[CH]1CO[CH]2O
    C[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-methoxyhexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
    20559
    G05
    ZINC000116522216    		 2 C29 H40 N2 O8 S InChI=1S/C29H40N2O8S/c1-2
    0(2)18-31(40(34,35)24-11-
    9-22(36-3)10-12-24)19-26(
    32)25(15-21-7-5-4-6-8-21)
    30-29(33)39-23-16-27-28(1
    7-23)38-14-13-37-27/h4-12
    ,20,23,25-28,32H,13-19H2,
    1-3H3,(H,30,33)/t23-,25-,
    26+,27+,28-/m0/s1;
    JRXDKTCILCAIFM-XVYWXRPESA-N    		 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](
    O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3C[C@H]4OC
    CO[C@H]4C3; CC(C)CN(CC(C(Cc1ccccc1)NC(=O
    )OC2CC3C(C2)OCCO3)O)S(=O)(=O)c4ccc(cc4)O
    C; COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH]
    (O)[CH](Cc2ccccc2)NC(=O)O[CH]3C[CH]4OCCO
    [CH]4C3; O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)C
    C(O)C(NC(=O)OC2CC3OCCOC3C2)Cc4ccccc4; CC
    (C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O
    C2C[C@@H]3[C@H](C2)OCCO3)O)S(=O)(=O)c4cc
    c(cc4)OC    		 (4aR,6r,7aS)-hexahydro-4aH-cyclopenta[b][1,4]dioxin-6-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate
    20560
    G06    		 4 C14 H21 N2 O7 P S InChI=1S/C14H21N2O7PS/c1-
    9-13(17)11(10(6-15-9)8-23
    -24(19,20)21)7-16-12(4-5-
    25-3)14(18)22-2/h6-7,12,1
    7H,4-5,8H2,1-3H3,(H2,19,2
    0,21)/b16-7+/t12-/m0/s1;
    VXNUIRDVLGPXAG-QFULYMJESA-N    		 COC(=O)[C@H](CCSC)N=Cc1c(O)c(C)ncc1CO[P]
    (O)(O)=O; Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(
    CCSC)C(=O)OC)O; Cc1c(c(c(cn1)COP(=O)(O)O
    )/C=N/[C@@H](CCSC)C(=O)OC)O; COC(=O)[CH]
    (CCSC)N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O    		 methyl (2S)-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-4-methylsulfanyl-butanoate
    20561
    G07
    CHEMBL5274743
    ZINC000098208914    		 2 C28 H36 N2 O9 S InChI=1S/C28H36N2O9S/c1-1
    8(2)15-30(40(35,36)21-10-
    8-20(9-11-21)26(32)33)16-
    24(31)23(14-19-6-4-3-5-7-
    19)29-28(34)39-25-17-38-2
    7-22(25)12-13-37-27/h3-11
    ,18,22-25,27,31H,12-17H2,
    1-2H3,(H,29,34)(H,32,33)/
    t22-,23-,24+,25-,27+/m0/s
    1;
    YSTCRWMBLFPEMC-GAYSTUHSSA-N    		 CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CC
    O3)O)S(=O)(=O)c4ccc(cc4)C(=O)O; CC(C)CN(
    C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH
    ]3OCC[CH]23)[S](=O)(=O)c4ccc(cc4)C(O)=O;
    CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O
    )O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c
    4ccc(cc4)C(O)=O; O=C(O)c1ccc(cc1)S(=O)(=
    O)N(CC(C)C)CC(O)C(NC(=O)OC2COC3OCCC23)Cc
    4ccccc4; CC(C)CN(C[C@H]([C@H](Cc1ccccc1)
    NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)
    (=O)c4ccc(cc4)C(=O)O    		 4-{[(2R,3S)-3-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-2-hydroxy-4-phenylbutyl](2-methylpropyl)sulfamoyl}benzoic acid
    20562
    G08
    CHEMBL5271223
    ZINC000098208915    		 6 C28 H37 N3 O8 S InChI=1S/C28H37N3O8S/c1-1
    8(2)15-31(40(35,36)21-10-
    8-20(9-11-21)26(29)33)16-
    24(32)23(14-19-6-4-3-5-7-
    19)30-28(34)39-25-17-38-2
    7-22(25)12-13-37-27/h3-11
    ,18,22-25,27,32H,12-17H2,
    1-2H3,(H2,29,33)(H,30,34)
    /t22-,23-,24+,25-,27+/m0/
    s1;
    VYMACSGLMLFUSD-GAYSTUHSSA-N    		 CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[C
    H]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(cc4
    )C(N)=O; CC(C)CN(C[C@@H](O)[C@H](Cc1cccc
    c1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](
    =O)(=O)c4ccc(cc4)C(N)=O; CC(C)CN(C[C@H](
    [C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C
    @H]2CCO3)O)S(=O)(=O)c4ccc(cc4)C(=O)N; CC
    (C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3
    )O)S(=O)(=O)c4ccc(cc4)C(=O)N; O=C(N)c1cc
    c(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(NC(=O)OC2
    COC3OCCC23)Cc4ccccc4    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-carbamoylphenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
    20563
    G09    		 5 C28 H31 N5 O2 InChI=1S/C28H31N5O2/c1-3-
    15-33-27(34)26-25(13-14-2
    9-26)31-28(33)30-23-16-22
    (17-32(2)18-23)21-9-11-24
    (12-10-21)35-19-20-7-5-4-
    6-8-20/h3-14,22-23,29H,1,
    15-19H2,2H3,(H,30,31)/t22
    -,23+/m0/s1;
    NBDJDKAXIGWAIM-XZOQPEGZSA-N    		 CN1C[CH](C[CH](C1)c2ccc(OCc3ccccc3)cc2)N
    C4=Nc5cc[nH]c5C(=O)N4CC=C; CN1C[C@H](C[C
    @H](C1)NC2=Nc3cc[nH]c3C(=O)N2CC=C)c4ccc(
    cc4)OCc5ccccc5; CN1CC(CC(C1)NC2=Nc3cc[nH
    ]c3C(=O)N2CC=C)c4ccc(cc4)OCc5ccccc5; CN1
    C[C@@H](C[C@@H](C1)c2ccc(OCc3ccccc3)cc2)
    NC4=Nc5cc[nH]c5C(=O)N4CC=C    		 2-[[(3~{R},5~{R})-1-methyl-5-(4-phenylmethoxyphenyl)piperidin-3-yl]amino]-3-prop-2-enyl-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one
    20564
    G0B    		 0 C29 H64 N18 O13 InChI=1S/C29H58N18O13/c30
    -24(31)42-2-7-13(50)15(52
    )10(46-28(38)39)21(55-7)5
    8-18-6(45-27(36)37)1-5(44
    -26(34)35)12(49)20(18)60-
    23-17(54)19(9(4-48)57-23)
    59-22-11(47-29(40)41)16(5
    3)14(51)8(56-22)3-43-25(3
    2)33/h5-23,48-54H,1-4H2,(
    H4,30,31,42)(H4,32,33,43)
    (H4,34,35,44)(H4,36,37,45
    )(H4,38,39,46)(H4,40,41,4
    7)/p+6/t5-,6+,7+,8+,9-,10
    +,11+,12+,13+,14+,15+,16+
    ,17+,18+,19-,20-,21-,22-,
    23+/m1/s1;
    PKRWVRYPYSMBDP-OBAWDCFYSA-T    		 O(C2C(OC1OC(CNC(=[NH2+])\N)C(O)C(O)C1NC(
    =[NH2+])\N)C(NC(=[NH2+])\N)CC(NC(=[NH2+]
    )\N)C2O)C4OC(C(OC3OC(CNC(=[NH2+])\N)C(O)
    C(O)C3NC(=[NH2+])\N)C4O)CO; C1C(C(C(C(C1
    NC(=[NH2+])N)OC2C(C(C(C(O2)CNC(=[NH2+])N
    )O)O)NC(=[NH2+])N)OC3C(C(C(O3)CO)OC4C(C(
    C(C(O4)CNC(=[NH2+])N)O)O)NC(=[NH2+])N)O)
    O)NC(=[NH2+])N; C1[C@H]([C@@H]([C@H]([C@
    H]([C@H]1NC(=[NH2+])N)O[C@@H]2[C@H]([C@@
    H]([C@H]([C@@H](O2)CNC(=[NH2+])N)O)O)NC(
    =[NH2+])N)O[C@H]3[C@H]([C@@H]([C@H](O3)C
    O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)C
    NC(=[NH2+])N)O)O)NC(=[NH2+])N)O)O)NC(=[N
    H2+])N; NC(=[NH2+])NC[CH]1O[CH](O[CH]2[C
    H](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](C[C
    H](NC(N)=[NH2+])[CH]3O[CH]4O[CH](CNC(N)=
    [NH2+])[CH](O)[CH](O)[CH]4NC(N)=[NH2+])N
    C(N)=[NH2+])[CH](NC(N)=[NH2+])[CH](O)[CH
    ]1O; NC(=[NH2+])NC[C@@H]1O[C@H](O[C@H]2[
    C@H](O)[C@@H](O[C@@H]2CO)O[C@@H]3[C@@H](
    O)[C@@H](C[C@H](NC(N)=[NH2+])[C@@H]3O[C@
    H]4O[C@@H](CNC(N)=[NH2+])[C@H](O)[C@@H](
    O)[C@@H]4NC(N)=[NH2+])NC(N)=[NH2+])[C@@H
    ](NC(N)=[NH2+])[C@H](O)[C@H]1O
    20565
    G0C    		 2 C12 H19 N2 O5 P S InChI=1S/C12H19N2O5PS/c1-
    9-12(15)11(7-13-4-3-5-21-
    2)10(6-14-9)8-19-20(16,17
    )18/h6-7,15H,3-5,8H2,1-2H
    3,(H2,16,17,18)/b13-7+;
    BEOXZSCYUHRCGB-NTUHNPAUSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/CCCSC)O; C
    c1c(c(c(cn1)COP(=O)(O)O)C=NCCCSC)O; CSCC
    CN=Cc1c(O)c(C)ncc1CO[P](O)(O)=O    		 [6-methyl-4-[(E)-3-methylsulfanylpropyliminomethyl]-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate
    20566
    G0D    		 2 C29 H35 N3 O3 S InChI=1S/C29H35N3O3S/c1-2
    9(2,3)35-28(34)32-25(17-2
    2-11-6-4-7-12-22)21-36-26
    (18-23-13-8-5-9-14-23)27(
    33)31-20-24-15-10-16-30-1
    9-24/h4-16,19,25-26H,17-1
    8,20-21H2,1-3H3,(H,31,33)
    (H,32,34)/t25-,26-/m1/s1;
    DPUYQVBTNSUNNA-CLJLJLNGSA-N    		 C(SC(Cc1ccccc1)C(=O)NCc2cnccc2)C(Cc3cccc
    c3)NC(=O)OC(C)(C)C; CC(C)(C)OC(=O)N[C@H]
    (Cc1ccccc1)CS[C@H](Cc2ccccc2)C(=O)NCc3cc
    cnc3; CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc2
    ccccc2)C(=O)NCc3cccnc3; CC(C)(C)OC(=O)N[
    CH](CS[CH](Cc1ccccc1)C(=O)NCc2cccnc2)Cc3
    ccccc3; CC(C)(C)OC(=O)N[C@@H](CS[C@H](Cc
    1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3    		 tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
    20567
    G0E    		 1 C25 H19 F3 N8 O InChI=1S/C25H19F3N8O/c1-1
    4-6-7-15(24(37)32-18-5-3-
    4-17(9-18)25(26,27)28)8-2
    0(14)33-22-19-12-31-36(2)
    23(19)35-21(34-22)16-10-2
    9-13-30-11-16/h3-13H,1-2H
    3,(H,32,37)(H,33,34,35);
    QRWLLJMNPVOXLQ-UHFFFAOYSA-N    		 Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cncnc4)C)C(
    =O)Nc5cccc(c5)C(F)(F)F; Cn1ncc2c(Nc3cc(c
    cc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc12)c5
    cncnc5    		 4-methyl-3-[(1-methyl-6-pyrimidin-5-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide
    20568
    G0F    		 3 C12 H21 N2 O5 P S InChI=1S/C12H21N2O5PS/c1-
    9-12(15)11(7-13-4-3-5-21-
    2)10(6-14-9)8-19-20(16,17
    )18/h6,13,15H,3-5,7-8H2,1
    -2H3,(H2,16,17,18);
    AGFAHJKGUOFCGH-UHFFFAOYSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CNCCCSC)O; CSCC
    CNCc1c(O)c(C)ncc1CO[P](O)(O)=O    		 [6-methyl-4-[(3-methylsulfanylpropylamino)methyl]-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate
    20569
    G0G
    CHEMBL1196991
    ZINC000016052392    		 2 C30 H31 N3 O4 S2 InChI=1S/C30H31N3O4S2/c34
    -38(35,27-17-9-3-10-18-27
    )32(23-25-13-5-1-6-14-25)
    29-21-31-22-30(29)33(24-2
    6-15-7-2-8-16-26)39(36,37
    )28-19-11-4-12-20-28/h1-2
    0,29-31H,21-24H2/t29-,30-
    /m0/s1;
    FEURULQIDNOEMF-KYJUHHDHSA-N    		 O=S(=O)(N(C3C(N(Cc1ccccc1)S(=O)(=O)c2ccc
    cc2)CNC3)Cc4ccccc4)c5ccccc5; O=[S](=O)(N
    (Cc1ccccc1)[C@H]2CNC[C@@H]2N(Cc3ccccc3)[
    S](=O)(=O)c4ccccc4)c5ccccc5; c1ccc(cc1)C
    N(C2CNCC2N(Cc3ccccc3)S(=O)(=O)c4ccccc4)S
    (=O)(=O)c5ccccc5; O=[S](=O)(N(Cc1ccccc1)
    [CH]2CNC[CH]2N(Cc3ccccc3)[S](=O)(=O)c4cc
    ccc4)c5ccccc5; c1ccc(cc1)CN([C@H]2CNC[C@
    @H]2N(Cc3ccccc3)S(=O)(=O)c4ccccc4)S(=O)(
    =O)c5ccccc5    		 N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(N-BENZYLBENZENESULFONAMIDE)
    20570
    G0H    		 1 C28 H20 F3 N5 O InChI=1S/C28H20F3N5O/c1-1
    7-11-12-18(27(37)33-21-8-
    4-7-20(15-21)28(29,30)31)
    14-24(17)35-26-22-9-2-3-1
    0-23(22)34-25(36-26)19-6-
    5-13-32-16-19/h2-16H,1H3,
    (H,33,37)(H,34,35,36);
    IGEHRXWXMHBWMM-UHFFFAOYSA-N    		 Cc1ccc(cc1Nc2nc(nc3ccccc23)c4cccnc4)C(=O
    )Nc5cccc(c5)C(F)(F)F; Cc1ccc(cc1Nc2c3ccc
    cc3nc(n2)c4cccnc4)C(=O)Nc5cccc(c5)C(F)(F
    )F    		 4-methyl-3-[(2-pyridin-3-ylquinazolin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide
    20571
    G0I
    CHEMBL5193585    		 1 C17 H24 N4 O S InChI=1S/C17H24N4OS/c1-4-
    13-16(12(3)22)11(2)19-17(
    13)14-10-23-15(20-14)9-21
    -7-5-18-6-8-21/h10,18-19H
    ,4-9H2,1-3H3;
    CWHYBFBVUSCTHI-UHFFFAOYSA-N    		 CCc1c([nH]c(C)c1C(C)=O)c2csc(CN3CCNCC3)n
    2; CCc1c(c([nH]c1c2csc(n2)CN3CCNCC3)C)C(
    =O)C    		 1-[4-ethyl-2-methyl-5-[2-(piperazin-1-ylmethyl)-1,3-thiazol-4-yl]-1~{H}-pyrrol-3-yl]ethanone
    20572
    G0J    		 1 C29 H36 N4 O3 InChI=1S/C29H36N4O3/c1-29
    (2,3)36-28(35)33-25(17-22
    -11-6-4-7-12-22)21-31-26(
    18-23-13-8-5-9-14-23)27(3
    4)32-20-24-15-10-16-30-19
    -24/h4-16,19,25-26,31H,17
    -18,20-21H2,1-3H3,(H,32,3
    4)(H,33,35)/t25-,26+/m0/s
    1;
    RLXQYSRXFSZPNG-IZZNHLLZSA-N    		 CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CN[C@H](
    Cc2ccccc2)C(=O)NCc3cccnc3; CC(C)(C)OC(=O
    )N[C@H](CN[C@H](Cc1ccccc1)C(=O)NCc2cccnc
    2)Cc3ccccc3; CC(C)(C)OC(=O)N[CH](CN[CH](
    Cc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3; CC(
    C)(C)OC(=O)NC(Cc1ccccc1)CNC(Cc2ccccc2)C(
    =O)NCc3cccnc3; C(=O)(C(Cc1ccccc1)NCC(NC(
    =O)OC(C)(C)C)Cc2ccccc2)NCc3cccnc3    		 Nalpha-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropyl}-N-[(pyridin-3-yl)methyl]-D-phenylalaninamide
    20573
    G0K    		 1 C27 H19 F3 N6 O InChI=1S/C27H19F3N6O/c1-1
    6-9-10-17(26(37)33-20-7-2
    -6-19(14-20)27(28,29)30)1
    3-22(16)34-25-21-8-4-12-3
    2-24(21)35-23(36-25)18-5-
    3-11-31-15-18/h2-15H,1H3,
    (H,33,37)(H,32,34,35,36);
    SNMQSFPKJXPDDI-UHFFFAOYSA-N    		 Cc1ccc(cc1Nc2nc(nc3ncccc23)c4cccnc4)C(=O
    )Nc5cccc(c5)C(F)(F)F; Cc1ccc(cc1Nc2c3ccc
    nc3nc(n2)c4cccnc4)C(=O)Nc5cccc(c5)C(F)(F
    )F    		 4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide
    20574
    G0M    		 1 C29 H35 N3 O3 S InChI=1S/C29H35N3O3S/c1-2
    9(2,3)35-28(34)32-25(17-2
    2-11-6-4-7-12-22)21-36-26
    (18-23-13-8-5-9-14-23)27(
    33)31-20-24-15-10-16-30-1
    9-24/h4-16,19,25-26H,17-1
    8,20-21H2,1-3H3,(H,31,33)
    (H,32,34)/t25-,26+/m0/s1;
    DPUYQVBTNSUNNA-IZZNHLLZSA-N    		 CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C
    (=O)NCc2cccnc2)Cc3ccccc3; C(SC(Cc1ccccc1
    )C(=O)NCc2cnccc2)C(Cc3ccccc3)NC(=O)OC(C)
    (C)C; CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc2
    ccccc2)C(=O)NCc3cccnc3; CC(C)(C)OC(=O)N[
    C@@H](Cc1ccccc1)CS[C@H](Cc2ccccc2)C(=O)N
    Cc3cccnc3; CC(C)(C)OC(=O)N[CH](CS[CH](Cc
    1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3    		 tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
    20575
    G0N    		 1 C28 H20 F3 N7 O InChI=1S/C28H20F3N7O/c1-1
    7-5-6-20(26(39)34-22-4-2-
    3-21(16-22)28(29,30)31)15
    -23(17)35-27-37-24(18-7-1
    1-32-12-8-18)36-25(38-27)
    19-9-13-33-14-10-19/h2-16
    H,1H3,(H,34,39)(H,35,36,3
    7,38);
    QRGMMQTYOVICBC-UHFFFAOYSA-N    		 Cc1ccc(cc1Nc2nc(nc(n2)c3ccncc3)c4ccncc4)
    C(=O)Nc5cccc(c5)C(F)(F)F    		 3-[(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide
    20576
    G0O    		 2 C11 H13 N5 O S InChI=1S/C11H13N5OS/c1-7(
    6-18)11(17)12-9-4-2-3-8(5
    -9)10-13-15-16-14-10/h2-5
    ,7,18H,6H2,1H3,(H,12,17)(
    H,13,14,15,16)/t7-/m1/s1;
    ZUTCRKIDPCRTLZ-SSDOTTSWSA-N    		 C[CH](CS)C(=O)Nc1cccc(c1)c2n[nH]nn2; CC(
    CS)C(=O)Nc1cccc(c1)c2n[nH]nn2; C[C@H](CS
    )C(=O)Nc1cccc(c1)c2n[nH]nn2    		 (S)-N-(3-(2H-tetrazol-5-yl)phenyl)-3-mercapto-2-methylpropanamide
    20577
    G0P
    ZINC000263620451    		 4 C23 H35 N3 O8 InChI=1S/C23H35N3O8/c24-1
    0-2-1-5-16(22(32)26-11-3-
    4-12-26)25-21(31)14-6-8-1
    5(9-7-14)33-23-20(30)19(2
    9)18(28)17(13-27)34-23/h6
    -9,16-20,23,27-30H,1-5,10
    -13,24H2,(H,25,31)/t16-,1
    7+,18-,19-,20+,23+/m0/s1;
    GCYOKNSMKQYQAG-YWAVYKJCSA-N    		 NCCCC[C@H](NC(=O)c1ccc(O[C@@H]2O[C@H](CO
    )[C@H](O)[C@H](O)[C@H]2O)cc1)C(=O)N3CCCC
    3; NCCCC[CH](NC(=O)c1ccc(O[CH]2O[CH](CO)
    [CH](O)[CH](O)[CH]2O)cc1)C(=O)N3CCCC3; C
    1CCCN1C(=O)C(CCCCN)NC(=O)c2ccc(cc2)OC3OC
    (CO)C(C(C3O)O)O; c1cc(ccc1C(=O)NC(CCCCN)
    C(=O)N2CCCC2)OC3C(C(C(C(O3)CO)O)O)O; c1c
    c(ccc1C(=O)N[C@@H](CCCCN)C(=O)N2CCCC2)O[
    C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)
    O    		 N-[(2S)-6-amino-1-oxo-1-(pyrrolidin-1-yl)hexan-2-yl]-4-(beta-D-galactopyranosyloxy)benzamide
    20578
    G0Q    		 1 C25 H20 Cl N7 O InChI=1S/C25H20ClN7O/c1-1
    5-8-9-16(25(34)29-19-7-3-
    6-18(26)12-19)11-21(15)30
    -23-20-14-28-33(2)24(20)3
    2-22(31-23)17-5-4-10-27-1
    3-17/h3-14H,1-2H3,(H,29,3
    4)(H,30,31,32);
    VGMNSQKPXFXZPZ-UHFFFAOYSA-N    		 Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(Cl)c4)
    nc(nc12)c5cccnc5; Cc1ccc(cc1Nc2c3cnn(c3n
    c(n2)c4cccnc4)C)C(=O)Nc5cccc(c5)Cl    		 ~{N}-(3-chlorophenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
    20579
    G0R
    ZINC000001529357    		 2 C7 H16 N4 O InChI=1S/C7H16N4O/c1-6(12
    )10-4-2-3-5-11-7(8)9/h2-5
    H2,1H3,(H,10,12)(H4,8,9,1
    1);
    JMACEDIUUMWDIC-UHFFFAOYSA-N    		 CC(=O)NCCCCNC(=N)N; [H]/N=C(/N)\NCCCCNC(
    =O)C; CC(=O)NCCCCNC(N)=N    		 N-(4-carbamimidamidobutyl)ethanamide
    20580
    G0S
    ZINC000059874097    		 2 C9 H16 O7 S InChI=1S/C9H16O7S/c10-3-4
    -6(13)7(14)8(15)9(16-4)17
    -2-1-5(11)12/h4,6-10,13-1
    5H,1-3H2,(H,11,12)/t4-,6+
    ,7+,8-,9+/m1/s1;
    XMQYQVUZHDCFEM-MRCFXUCSSA-N    		 OC[CH]1O[CH](SCCC(O)=O)[CH](O)[CH](O)[CH
    ]1O; OC[C@H]1O[C@@H](SCCC(O)=O)[C@H](O)[
    C@@H](O)[C@H]1O; O=C(O)CCSC1OC(C(O)C(O)C
    1O)CO; C(CSC1C(C(C(C(O1)CO)O)O)O)C(=O)O;
    C(CS[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C
    O)O)O)O)C(=O)O    		 3-(beta-D-galactopyranosylthio)propanoic acid;
    3-(beta-D-galactosylthio)propanoic acid;
    3-(D-galactosylthio)propanoic acid;
    3-(galactosylthio)propanoic acid
    20581
    G0T
    ZINC000098208916    		 4 C30 H32 N2 O8 InChI=1S/C30H32N2O8/c1-32
    (16-20-5-3-4-6-24(20)29(3
    5)31-15-19-7-10-22(38-2)1
    1-8-19)17-21-9-13-25-28(2
    7(21)30(36)37)39-18-23(40
    -25)12-14-26(33)34/h3-11,
    13,23H,12,14-18H2,1-2H3,(
    H,31,35)(H,33,34)(H,36,37
    )/t23-/m0/s1;
    HEOWDABLEHTSBE-QHCPKHFHSA-N    		 CN(Cc1ccccc1C(=O)NCc2ccc(cc2)OC)Cc3ccc4c
    (c3C(=O)O)OC[C@@H](O4)CCC(=O)O; O=C(NCc1
    ccc(OC)cc1)c2ccccc2CN(C)Cc4ccc3OC(COc3c4
    C(=O)O)CCC(=O)O; COc1ccc(CNC(=O)c2ccccc2
    CN(C)Cc3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=
    O)cc1; CN(Cc1ccccc1C(=O)NCc2ccc(cc2)OC)C
    c3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O; COc1cc
    c(CNC(=O)c2ccccc2CN(C)Cc3ccc4O[CH](CCC(O
    )=O)COc4c3C(O)=O)cc1    		 (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
    20582
    G0U
    CHEMBL5079244    		 1 C24 H27 N7 O2 InChI=1S/C24H27N7O2/c1-33
    -19-11-17(31-10-4-7-20(31
    )32)8-9-18(19)28-24-29-22
    (26-13-15-5-2-3-6-15)21-1
    6(12-25)14-27-23(21)30-24
    /h8-9,11,14-15H,2-7,10,13
    H2,1H3,(H3,26,27,28,29,30
    );
    HNTNJDLDWXMVRF-UHFFFAOYSA-N    		 COc1cc(ccc1Nc2nc3c(c(c[nH]3)C#N)c(n2)NCC
    4CCCC4)N5CCCC5=O; COc1cc(ccc1Nc2nc(NCC3C
    CCC3)c4c([nH]cc4C#N)n2)N5CCCC5=O    		 4-(cyclopentylmethylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
    20583
    G0V
    CHEMBL4644634    		 1 C30 H37 N3 O3 S InChI=1S/C30H37N3O3S/c1-3
    0(2,3)36-29(35)33-26(19-2
    3-11-6-4-7-12-23)22-37-27
    (20-24-13-8-5-9-14-24)28(
    34)32-18-16-25-15-10-17-3
    1-21-25/h4-15,17,21,26-27
    H,16,18-20,22H2,1-3H3,(H,
    32,34)(H,33,35)/t26-,27-/
    m1/s1;
    WMAJRQYZQMKYGY-KAYWLYCHSA-N    		 CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc2ccccc2
    )C(=O)NCCc3cccnc3; CC(C)(C)OC(=O)N[C@H](
    Cc1ccccc1)CS[C@H](Cc2ccccc2)C(=O)NCCc3cc
    cnc3; CC(C)(C)OC(=O)N[C@@H](CS[C@H](Cc1c
    cccc1)C(=O)NCCc2cccnc2)Cc3ccccc3; CC(OC(
    NC(Cc1ccccc1)CSC(C(=O)NCCc2cccnc2)Cc3ccc
    cc3)=O)(C)C; CC(C)(C)OC(=O)N[CH](CS[CH](
    Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3    		 tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
    20584
    G0W
    CHEMBL3623902
    ZINC000150383719    		 6 C37 H56 N6 O6 InChI=1S/C37H56N6O6/c1-6-
    42(7-2,29-32-20-12-14-22-
    34(32)40(46)47)26-18-10-1
    6-24-38-31(5)28-36(44)39(
    37(38)45)25-17-11-19-27-4
    3(8-3,9-4)30-33-21-13-15-
    23-35(33)41(48)49/h12-15,
    20-23,28H,6-11,16-19,24-2
    7,29-30H2,1-5H3/q+2;
    WLTAFWKKNBLBHO-UHFFFAOYSA-N    		 CC[N+](CC)(CCCCCN1C(=CC(=O)N(CCCCC[N+](C
    C)(CC)Cc2ccccc2[N+]([O-])=O)C1=O)C)Cc3cc
    ccc3[N+]([O-])=O; CC[N+](CC)(CCCCCN1C(=C
    C(=O)N(C1=O)CCCCC[N+](CC)(CC)Cc2ccccc2[N
    +](=O)[O-])C)Cc3ccccc3[N+](=O)[O-]    		 1,3-BIS[5(DIETHYL-O-NITROBENZYLAMMONIUM)PENTYL]-6-METHYLURACIL
    20585
    G0X    		 1 C19 H14 Cl4 N2 O3 InChI=1S/C19H14Cl4N2O3/c2
    0-10-6-4-9(5-7-10)8-24-16
    -14(21)17(25-19(23)15(16)
    22)18(28)13-11(26)2-1-3-1
    2(13)27/h4-7,26H,1-3,8H2,
    (H,24,25);
    MQJYIBCWAJRDCH-UHFFFAOYSA-N    		 c1cc(ccc1CNc2c(c(nc(c2Cl)Cl)C(=O)C3=C(CC
    CC3=O)O)Cl)Cl; OC1=C(C(=O)CCC1)C(=O)c2nc
    (Cl)c(Cl)c(NCc3ccc(Cl)cc3)c2Cl    		 3-oxidanyl-2-[3,5,6-tris(chloranyl)-4-[(4-chlorophenyl)methylamino]pyridin-2-yl]carbonyl-cyclohex-2-en-1-one
    20586
    G0Y
    CHEMBL4639033    		 1 C30 H37 N3 O3 S InChI=1S/C30H37N3O3S/c1-3
    0(2,3)36-29(35)33-26(19-2
    3-11-6-4-7-12-23)22-37-27
    (20-24-13-8-5-9-14-24)28(
    34)32-18-16-25-15-10-17-3
    1-21-25/h4-15,17,21,26-27
    H,16,18-20,22H2,1-3H3,(H,
    32,34)(H,33,35)/t26-,27+/
    m1/s1;
    WMAJRQYZQMKYGY-SXOMAYOGSA-N    		 CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc2ccccc2
    )C(=O)NCCc3cccnc3; CC(C)(C)OC(=O)N[C@H](
    Cc1ccccc1)CS[C@@H](Cc2ccccc2)C(=O)NCCc3c
    ccnc3; CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc
    1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3; CC(C
    )(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NC
    Cc2cccnc2)Cc3ccccc3; C(C(Cc1ccccc1)NC(OC
    (C)(C)C)=O)SC(C(=O)NCCc2cccnc2)Cc3ccccc3    		 tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
    20587
    G0Z    		 4 C31 H45 N15 O22 P4 S InChI=1S/C31H45N15O22P4S/
    c1-43-9-46(26-15(43)27(52
    )42-31(34)41-26)29-19(50)
    17(48)11(64-29)3-61-70(55
    ,56)67-72(59,73)68-71(57,
    58)62-4-12-21(20(51)30(65
    -12)45-8-40-14-23(33)36-6
    -38-25(14)45)66-69(53,54)
    60-2-10-16(47)18(49)28(63
    -10)44-7-39-13-22(32)35-5
    -37-24(13)44/h5-8,10-13,1
    6-21,24,28-30,47-51H,2-4,
    9H2,1H3,(H,53,54)(H,55,56
    )(H,57,58)(H,59,73)(H2,32
    ,35,37)(H2,33,36,38)(H3,3
    4,41,42,52)/t10-,11-,12-,
    13?,16-,17-,18-,19-,20-,2
    1-,24?,28-,29-,30-,72-/m1
    /s1;
    COVMLUYPZIGUSP-PEDZGMCBSA-N    		 CN1CN(C2=C1C(=O)NC(=N2)N)C3C(C(C(O3)COP(
    =O)(O)OP(=O)(OP(=O)(O)OCC4C(C(C(O4)n5cnc
    6c5ncnc6N)O)OP(=O)(O)OCC7C(C(C(O7)N8C=NC
    9C8N=CN=C9N)O)O)S)O)O; CN1CN([CH]2O[CH](
    CO[P](O)(=O)O[P](S)(=O)O[P](O)(=O)OC[CH]
    3O[CH]([CH](O)[CH]3O[P](O)(=O)OC[CH]4O[C
    H]([CH](O)[CH]4O)N5C=NC6C5N=CN=C6N)n7cnc
    8c(N)ncnc78)[CH](O)[CH]2O)C9=C1C(=O)NC(=
    N9)N; CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@
    @H]([C@@H]([C@H](O3)COP(=O)(O)O[P@](=O)(
    OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)
    n5cnc6c5ncnc6N)O)OP(=O)(O)OC[C@@H]7[C@H]
    ([C@H]([C@@H](O7)N8C=NC9C8N=CN=C9N)O)O)S
    )O)O; CN1CN([C@@H]2O[C@H](CO[P](O)(=O)O[
    P@](S)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H
    ](O)[C@@H]3O[P](O)(=O)OC[C@H]4O[C@H]([C@
    H](O)[C@@H]4O)N5C=NC6C5N=CN=C6N)n7cnc8c(
    N)ncnc78)[C@@H](O)[C@H]2O)C9=C1C(=O)NC(=
    N9)N    		 [[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-4,5-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    20588
    G10
    CHEMBL3577575
    ZINC000224699399    		 6 C27 H35 F2 N3 O7 S InChI=1S/C27H35F2N3O7S/c1
    -17(2)13-32(40(35,36)20-1
    0-8-19(30)9-11-20)14-22(3
    3)21(12-18-6-4-3-5-7-18)3
    1-26(34)39-23-15-37-25-24
    (23)27(28,29)16-38-25/h3-
    11,17,21-25,33H,12-16,30H
    2,1-2H3,(H,31,34)/t21-,22
    +,23-,24-,25-/m0/s1;
    UQYAKJSDOQPRAX-YCXOGWGTSA-N    		 CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[C
    H]2CO[CH]3OCC(F)(F)[CH]23)[S](=O)(=O)c4c
    cc(N)cc4; FC3(F)C4C(OC(=O)NC(Cc1ccccc1)C
    (O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)COC4OC
    3; CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C
    2C(CO3)(F)F)O)S(=O)(=O)c4ccc(cc4)N; CC(C
    )CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@
    H]2CO[C@H]3OCC(F)(F)[C@@H]23)[S](=O)(=O)
    c4ccc(N)cc4; CC(C)CN(C[C@H]([C@H](Cc1ccc
    cc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2C(CO3)(F
    )F)O)S(=O)(=O)c4ccc(cc4)N    		 (3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
    20589
    G11
    CHEMBL1232887
    ZINC000044676220    		 1 C21 H23 N3 O2 InChI=1S/C21H23N3O2/c1-13
    -2-5-15(21(26)24-17-7-8-1
    7)10-18(13)19-9-6-16(12-2
    2-19)20(25)23-11-14-3-4-1
    4/h2,5-6,9-10,12,14,17H,3
    -4,7-8,11H2,1H3,(H,23,25)
    (H,24,26);
    WIXHEGLMUQGJCC-UHFFFAOYSA-N    		 O=C(NC1CC1)c2cc(c(cc2)C)c3ncc(cc3)C(=O)N
    CC4CC4; Cc1ccc(cc1c2ccc(cn2)C(=O)NCC3CC3
    )C(=O)NC4CC4    		 6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide
    20590
    G12
    CHEMBL273101
    DB07802
    ZINC000000264281    		 1 C10 H6 Br2 O3 InChI=1S/C10H6Br2O3/c1-4-
    5-2-3-6(13)8(12)9(5)15-10
    (14)7(4)11/h2-3,13H,1H3;
    MSOLROYRAHCJNK-UHFFFAOYSA-N    		 CC1=C(C(=O)Oc2c1ccc(c2Br)O)Br; CC1=C(Br)
    C(=O)Oc2c(Br)c(O)ccc12; Brc2c(O)ccc1c2OC
    (=O)C(Br)=C1C    		 3,8-DIBROMO-7-HYDROXY-4-METHYL-2H-CHROMEN-2-ONE;
    3,8-DIBROMO-7-HYDROXY-4-METHYLCHROMEN-2-ONE
    20591
    G13
    CHEMBL511444
    ZINC000040896204    		 2 C28 H38 N4 O3 InChI=1S/C28H38N4O3/c1-17
    (29-5)25(33)31-24(28(2,3)
    4)27(35)32-16-15-19-13-14
    -22(23(19)32)30-26(34)21-
    12-8-10-18-9-6-7-11-20(18
    )21/h6-12,17,19,22-24,29H
    ,13-16H2,1-5H3,(H,30,34)(
    H,31,33)/t17-,19+,22-,23-
    ,24+/m0/s1;
    FTXKVJPIFDKIID-YBAXTEPTSA-N    		 CN[CH](C)C(=O)N[CH](C(=O)N1CC[CH]2CC[CH]
    (NC(=O)c3cccc4ccccc34)[CH]12)C(C)(C)C; C
    N[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[
    C@H](NC(=O)c3cccc4ccccc34)[C@@H]12)C(C)(
    C)C; CC(C(=O)NC(C(=O)N1CCC2C1C(CC2)NC(=O
    )c3cccc4c3cccc4)C(C)(C)C)NC; C[C@@H](C(=
    O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](CC2
    )NC(=O)c3cccc4c3cccc4)C(C)(C)C)NC    		 N-[(3aR,6S,6aS)-1-(N-methyl-L-alanyl-3-methyl-L-valyl)octahydrocyclopenta[b]pyrrol-6-yl]naphthalene-1-carboxamide
    20592
    G14
    CHEMBL1232889
    DB07803
    ZINC000000164985    		 3 C10 H8 N2 O2 InChI=1S/C10H8N2O2/c13-10
    (14)8-6-11-9(12-8)7-4-2-1
    -3-5-7/h1-6H,(H,11,12)(H,
    13,14);
    XCAXKZJNJCKTQH-UHFFFAOYSA-N    		 O=C(O)c2nc(c1ccccc1)nc2; c1ccc(cc1)c2[nH
    ]cc(n2)C(=O)O; OC(=O)c1c[nH]c(n1)c2ccccc
    2    		 2-phenyl-1H-imidazole-4-carboxylic acid
    20593
    G15
    CHEMBL220513
    DB07804
    ZINC000016052224    		 1 C17 H21 Cl N6 O5 S2 InChI=1S/C17H21ClN6O5S2/c
    1-10(15(25)23-6-8-29-9-7-
    23)24-5-4-11(16(24)26)22-
    31(27,28)17-19-14(20-21-1
    7)12-2-3-13(18)30-12/h2-3
    ,10-11,22H,4-9H2,1H3,(H,1
    9,20,21)/t10-,11-/m0/s1;
    FKCQUVAGEOSYRU-QWRGUYRKSA-N    		 C[CH](N1CC[CH](N[S](=O)(=O)c2n[nH]c(n2)c
    3sc(Cl)cc3)C1=O)C(=O)N4CCOCC4; C[C@@H](C
    (=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)c
    3nc([nH]n3)c4ccc(s4)Cl; Clc4sc(c1nc(nn1)
    S(=O)(=O)NC3C(=O)N(C(C(=O)N2CCOCC2)C)CC3
    )cc4; C[C@H](N1CC[C@H](N[S](=O)(=O)c2n[n
    H]c(n2)c3sc(Cl)cc3)C1=O)C(=O)N4CCOCC4; C
    C(C(=O)N1CCOCC1)N2CCC(C2=O)NS(=O)(=O)c3n
    c([nH]n3)c4ccc(s4)Cl    		 5-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1H-1,2,4-TRIAZOLE-3-SULFONAMIDE
    20594
    G16    		 23 C6 H13 O12 P2 InChI=1S/C6H14O12P2/c7-3-
    2(1-16-19(10,11)12)17-6(5
    (9)4(3)8)18-20(13,14)15/h
    2-9H,1H2,(H2,10,11,12)(H2
    ,13,14,15)/p-1/t2-,3-,4+,
    5-,6-/m1/s1;
    RWHOZGRAXYWRNX-VFUOTHLCSA-M    		 O[C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@
    H](O[P](O)([O-])=O)[C@@H]1O; O=P([O-])(O
    C1OC(C(O)C(O)C1O)COP(=O)(O)O)O; O[CH]1[C
    H](O)[CH](CO[P](O)(O)=O)O[CH](O[P](O)([O
    -])=O)[CH]1O; C(C1C(C(C(C(O1)OP(=O)(O)[O
    -])O)O)O)OP(=O)(O)O; C([C@@H]1[C@H]([C@@
    H]([C@H]([C@H](O1)O[P@](=O)(O)[O-])O)O)O
    )OP(=O)(O)O    		 1,6-di-O-phosphono-alpha-D-glucopyranose;
    ALPHA-D-GLUCOSE 1,6-BISPHOSPHATE;
    1,6-di-O-phosphono-alpha-D-glucose;
    1,6-di-O-phosphono-D-glucose;
    1,6-di-O-phosphono-glucose
    20595
    G17
    ZINC000095921143    		 1 C26 H21 F3 N4 O InChI=1S/C26H21F3N4O/c1-1
    5-5-7-21(31-24(34)17-3-2-
    4-19(12-17)26(27,28)29)13
    -22(15)16-6-10-23-18(11-1
    6)14-30-25(33-23)32-20-8-
    9-20/h2-7,10-14,20H,8-9H2
    ,1H3,(H,31,34)(H,30,32,33
    );
    BYBFDHQBBWQPTD-UHFFFAOYSA-N    		 FC(F)(F)c1cccc(c1)C(=O)Nc5cc(c4cc2c(nc(n
    c2)NC3CC3)cc4)c(cc5)C; Cc1ccc(NC(=O)c2cc
    cc(c2)C(F)(F)F)cc1c3ccc4nc(NC5CC5)ncc4c3
    ; Cc1ccc(cc1c2ccc3c(c2)cnc(n3)NC4CC4)NC(
    =O)c5cccc(c5)C(F)(F)F    		 N-{3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methylphenyl}-3-(trifluoromethyl)benzamide
    20596
    G18
    CHEMBL3108871
    ZINC000000003266    		 6 C11 H7 N O S InChI=1S/C11H7NOS/c13-10-
    8-4-2-1-3-7(8)9-5-6-14-11
    (9)12-10/h1-6H,(H,12,13);
    LQJVOLSLAFIXSV-UHFFFAOYSA-N    		 c1ccc2c(c1)-c3ccsc3NC2=O; O=C1Nc2sccc2c3
    ccccc13; O=C2c3c(c1c(scc1)N2)cccc3    		 4H-thieno[2,3-c]isoquinolin-5-one
    20597
    G19
    ZINC000058660879    		 0 C26 H34 N4 O6 InChI=1S/C26H34N4O6/c1-6-
    24(4)12-17(36-23(35)28-22
    (34)15-7-8-18(27)30-29-15
    )25(5)13(2)9-10-26(14(3)2
    1(24)33)11-16(31)19(32)20
    (25)26/h6-10,13-14,16-17,
    20-21,31,33H,1,11-12H2,2-
    5H3,(H2,27,30)(H,28,34,35
    )/t13-,14+,16+,17-,20+,21
    +,24-,25+,26+/m1/s1;
    UQIPGFDHSLPFHW-YEAQTOLVSA-N    		 CC1C=CC23CC(C(=O)C2C1(C(CC(C(C3C)O)(C)C=
    C)OC(=O)NC(=O)c4ccc(nn4)N)C)O; O=C(c1nnc
    (N)cc1)NC(=O)OC4CC(\C=C)(C)C(O)C(C)C23C=
    CC(C)C4(C)C3C(=O)C(O)C2; C[C@@H]1C=C[C@@
    ]23C[C@@H](C(=O)[C@H]2[C@@]1([C@@H](C[C@
    @]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)NC(=O)c
    4ccc(nn4)N)C)O; C[CH]1C=C[C]23C[CH](O)C(
    =O)[CH]2[C]1(C)[CH](C[C](C)(C=C)[CH](O)[
    CH]3C)OC(=O)NC(=O)c4ccc(N)nn4; C[C@@H]1C
    =C[C@@]23C[C@H](O)C(=O)[C@H]2[C@]1(C)[C@
    @H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=
    O)NC(=O)c4ccc(N)nn4    		 (2S,3AR,4R,5S,6S,8R,9R,9AR,10R)-2,5-DIHYDROXY-4,6,9,10-TETRAMETHYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROP[1]ENOCYCLOPENTA[8]ANNULEN-8-YL [(6-AMINOPYRIDAZIN-3-YL)CARBONYL]CARBAMATE
    20598
    G1C
    ZINC000058650330    		 2 C11 H17 Cl N5 O12 P3 InChI=1S/C11H17ClN5O12P3/
    c12-10(30(20,21)22)31(23,
    24)29-32(25,26)27-2-5-4(1
    8)1-6(28-5)17-3-14-7-8(17
    )15-11(13)16-9(7)19/h3-6,
    10,18H,1-2H2,(H,23,24)(H,
    25,26)(H2,20,21,22)(H3,13
    ,15,16,19)/t4-,5+,6+,10-/
    m0/s1;
    GBPRSSRXOIDBNV-KQQCLRPBSA-N    		 O=P(O)(O)C(Cl)P(=O)(O)OP(=O)(O)OCC3OC(n2
    cnc1c2N=C(N)NC1=O)CC3O; c1nc2c(n1[C@H]3C
    [C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(
    [C@H](P(=O)(O)O)Cl)O)O)N=C(NC2=O)N; NC1=
    Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](C
    O[P](O)(=O)O[P](O)(=O)[C@@H](Cl)[P](O)(O
    )=O)O3; c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(
    =O)(C(P(=O)(O)O)Cl)O)O)N=C(NC2=O)N; NC1=
    Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P]
    (O)(=O)O[P](O)(=O)[CH](Cl)[P](O)(O)=O)O3    		 5'-O-[(R)-{[(S)-[(S)-chloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyguanosine
    20599
    G1D    		 1 C30 H38 N4 O3 InChI=1S/C30H38N4O3/c1-30
    (2,3)37-29(36)34-26(19-23
    -11-6-4-7-12-23)22-33-27(
    20-24-13-8-5-9-14-24)28(3
    5)32-18-16-25-15-10-17-31
    -21-25/h4-15,17,21,26-27,
    33H,16,18-20,22H2,1-3H3,(
    H,32,35)(H,34,36)/t26-,27
    +/m0/s1;
    YWYQRVKPXANWKY-RRPNLBNLSA-N    		 C(=O)(C(NCC(Cc1ccccc1)NC(=O)OC(C)(C)C)Cc
    2ccccc2)NCCc3cccnc3; CC(C)(C)OC(=O)N[CH]
    (CN[CH](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3cc
    ccc3; CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CN
    [C@H](Cc2ccccc2)C(=O)NCCc3cccnc3; CC(C)(
    C)OC(=O)NC(Cc1ccccc1)CNC(Cc2ccccc2)C(=O)
    NCCc3cccnc3; CC(C)(C)OC(=O)N[C@H](CN[C@H
    ](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3    		 Nalpha-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropyl}-N-[2-(pyridin-3-yl)ethyl]-D-phenylalaninamide
    20600
    G1E
    CHEMBL4645095    		 1 C15 H18 N6 O2 S InChI=1S/C15H18N6O2S/c1-8
    (22)12-13(9-4-10(16)6-18-
    5-9)24-15(20-12)21-14(23)
    11-7-17-2-3-19-11/h4-6,11
    ,17,19H,2-3,7,16H2,1H3,(H
    ,20,21,23)/t11-/m1/s1;
    CTUFUQNJXFRTNL-LLVKDONJSA-N    		 CC(=O)c1c(sc(n1)NC(=O)[C@H]2CNCCN2)c3cc(
    cnc3)N; CC(=O)c1nc(NC(=O)[CH]2CNCCN2)sc1
    c3cncc(N)c3; CC(=O)c1nc(NC(=O)[C@H]2CNCC
    N2)sc1c3cncc(N)c3; CC(=O)c1c(sc(n1)NC(=O
    )C2CNCCN2)c3cc(cnc3)N    		 (2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide
    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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