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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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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    45801
    WEO    		 1 C34 H34 Cl2 F N5 O3 InChI=1S/C34H34Cl2FN5O3/c
    1-2-3-6-15-40-32(43)20-28
    (16-22-9-13-27(37)14-10-2
    2)41-34(45)31(18-24-11-12
    -26(35)19-29(24)36)42-33(
    44)30(39)17-23-7-4-5-8-25
    (23)21-38/h1,4-5,7-14,19,
    28,30-31H,3,6,15-18,20,39
    H2,(H,40,43)(H,41,45)(H,4
    2,44)/t28-,30+,31+/m0/s1;
    WHOSZDIVBMFDIH-FAOMPSFFSA-N    		 C#CCCCNC(=O)CC(Cc1ccc(cc1)F)NC(=O)C(Cc2c
    cc(cc2Cl)Cl)NC(=O)C(Cc3ccccc3C#N)N; Clc1
    cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O
    )NC(Cc1ccc(F)cc1)CC(=O)NCCCC#C; N[CH](Cc
    1ccccc1C#N)C(=O)N[CH](Cc2ccc(Cl)cc2Cl)C(
    =O)N[CH](CC(=O)NCCCC#C)Cc3ccc(F)cc3; N[C
    @H](Cc1ccccc1C#N)C(=O)N[C@H](Cc2ccc(Cl)c
    c2Cl)C(=O)N[C@H](CC(=O)NCCCC#C)Cc3ccc(F)
    cc3; C#CCCCNC(=O)C[C@H](Cc1ccc(cc1)F)NC(
    =O)[C@@H](Cc2ccc(cc2Cl)Cl)NC(=O)[C@@H](C
    c3ccccc3C#N)N    		 2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-oxo-4-[(pent-4-yn-1-yl)amino]butan-2-yl}-D-phenylalaninamide
    45802
    WEP    		 2 C56 H67 F2 N9 O8 S2 InChI=1S/C56H67F2N9O8S2/c
    1-33-49(76-32-63-33)35-18
    -16-34(17-19-35)25-62-53(
    71)45-23-39(68)29-67(45)5
    5(73)50(56(2,3)4)64-46(69
    )15-13-11-9-7-8-10-12-14-
    20-59-52(70)40-24-44-41(2
    1-36(40)31-77(6,74)75)42-
    30-65(5)54(72)48-47(42)37
    (26-60-48)28-66(44)51-43(
    58)22-38(57)27-61-51/h16-
    19,21-22,24,26-27,30,32,3
    9,45,50,60,68H,7-15,20,23
    ,25,28-29,31H2,1-6H3,(H,5
    9,70)(H,62,71)(H,64,69)/t
    39-,45+,50-/m1/s1;
    VTPSYVSGGUUAFN-GDNJTPAESA-N    		 Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)
    C(C(C)(C)C)NC(=O)CCCCCCCCCCNC(=O)c4cc5c(
    cc4CS(=O)(=O)C)C6=CN(C(=O)c7c6c(c[nH]7)C
    N5c8c(cc(cn8)F)F)C)O; Cc1c(scn1)c2ccc(cc
    2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C
    )(C)C)NC(=O)CCCCCCCCCCNC(=O)c4cc5c(cc4CS
    (=O)(=O)C)C6=CN(C(=O)c7c6c(c[nH]7)CN5c8c
    (cc(cn8)F)F)C)O; CN1C=C2c3cc(C[S](C)(=O)
    =O)c(cc3N(Cc4c[nH]c(C1=O)c24)c5ncc(F)cc5
    F)C(=O)NCCCCCCCCCCC(=O)N[CH](C(=O)N6C[CH
    ](O)C[CH]6C(=O)NCc7ccc(cc7)c8scnc8C)C(C)
    (C)C; CN1C=C2c3cc(C[S](C)(=O)=O)c(cc3N(C
    c4c[nH]c(C1=O)c24)c5ncc(F)cc5F)C(=O)NCCC
    CCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H
    ]6C(=O)NCc7ccc(cc7)c8scnc8C)C(C)(C)C; c8
    sc(c1ccc(cc1)CNC(C2CC(O)CN2C(C(C(C)(C)C)
    NC(=O)CCCCCCCCCCNC(=O)c3cc5c(cc3CS(C)(=O
    )=O)C4=CN(C(c7c4c(CN5c6c(F)cc(F)cn6)cn7)
    =O)C)=O)=O)c(C)n8    		 N-[11-({7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carbonyl}amino)undecanoyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide
    45803
    WEQ    		 1 C25 H37 N5 O8 S2 InChI=1S/C25H37N5O8S2/c1-
    14(2)11-18(21(32)27-19(22
    (33)40(35,36)37)12-15-9-1
    0-26-20(15)31)30-24(34)38
    -13-25(3,4)39-23-28-16-7-
    5-6-8-17(16)29-23/h5-8,14
    -15,18-19,22,33H,9-13H2,1
    -4H3,(H,26,31)(H,27,32)(H
    ,28,29)(H,30,34)(H,35,36,
    37)/t15-,18-,19-,22+/m0/s
    1;
    NRGPZDKZNYWRRP-SXTKRDDTSA-N    		 CC(C)CC(NC(=O)OCC(C)(C)Sc1nc2ccccc2[NH]1
    )C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O; CC(C
    )CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC
    (=O)OCC(C)(C)Sc2[nH]c3ccccc3n2; CC(C)C[C
    @H](NC(=O)OCC(C)(C)Sc1[nH]c2ccccc2n1)C(=
    O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](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)OCC(C
    )(C)Sc2[nH]c3ccccc3n2; CC(C)C[CH](NC(=O)
    OCC(C)(C)Sc1[nH]c2ccccc2n1)C(=O)N[CH](C[
    CH]3CCNC3=O)[CH](O)[S](O)(=O)=O    		 (1~{R},2~{S})-2-[[(2~{S})-2-[[2-(1~{H}-benzimidazol-2-ylsulfanyl)-2-methyl-propoxy]carbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid;
    molecular oxygen
    45804
    WER    		 2 C21 H22 N6 S InChI=1S/C21H22N6S/c1-13(
    2)27(4)21-18(20-23-25-26-
    24-20)16(15-8-6-5-7-9-15)
    12-17(22-21)19-14(3)10-11
    -28-19/h5-13H,1-4H3,(H,23
    ,24,25,26);
    RSZRNZIRPWKKMO-UHFFFAOYSA-N    		 Cc1ccsc1c1nc(N(C)C(C)C)c(c2nnn[NH]2)c(c1
    )c1ccccc1; Cc1ccsc1c2cc(c(c(n2)N(C)C(C)C
    )c3[nH]nnn3)c4ccccc4; CC(C)N(C)c1nc(cc(c
    2ccccc2)c1c3[nH]nnn3)c4sccc4C    		 (3M,6P)-N-methyl-6-(3-methylthiophen-2-yl)-4-phenyl-N-(propan-2-yl)-3-(1H-tetrazol-5-yl)pyridin-2-amine
    45805
    WES    		 1 C45 H86 O22 P4 InChI=1S/C45H86O22P4/c1-3
    -5-7-9-11-13-15-17-19-21-
    23-25-27-29-31-33-38(46)6
    1-35-37(63-39(47)34-32-30
    -28-26-24-22-20-18-16-14-
    12-10-8-6-4-2)36-62-71(59
    ,60)67-42-40(48)43(64-68(
    50,51)52)45(66-70(56,57)5
    8)44(41(42)49)65-69(53,54
    )55/h17-20,37,40-45,48-49
    H,3-16,21-36H2,1-2H3,(H,5
    9,60)(H2,50,51,52)(H2,53,
    54,55)(H2,56,57,58)/b19-1
    7+,20-18+/t37-,40-,41-,42
    -,43+,44-,45-/m0/s1;
    BKZGAUKGSXXGQM-IURAFBLLSA-N    		 C(/CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(OP
    (O)(O)=O)C(C(C1O)OP(O)(=O)O)OP(O)(=O)O)O
    C(CCCCCCC[C@H]=CCCCCCCCC)=O)=C\CCCCCCCC;
    CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC
    1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O
    )(O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC; CCCCCC
    CCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH
    ]1[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(
    O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCC
    CCCC=CCCCCCCCC; CCCCCCCC/C=C/CCCCCCCC(=O
    )OC[C@@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C
    @H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@
    H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCC/C=
    C/CCCCCCCC; CCCCCCCC/C=C/CCCCCCCC(=O)OC[
    C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H](
    [C@H]1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
    )O)OC(=O)CCCCCCC/C=C/CCCCCCCC    		 (2S)-3-{[(S)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}propane-1,2-diyl (9E,9'E)di-octadec-9-enoate
    45806
    WET
    ZINC000004202494    		 0 C10 H11 N O3 InChI=1S/C10H11NO3/c12-8-
    2-1-6-4-9(10(13)14)11-5-7
    (6)3-8/h1-3,9,11-12H,4-5H
    2,(H,13,14)/t9-/m0/s1;
    HIKCRLDSCSWXML-VIFPVBQESA-N    		 c1cc2c(cc1O)CNC(C2)C(=O)O; OC(=O)[CH]1Cc
    2ccc(O)cc2CN1; c1cc2c(cc1O)CN[C@@H](C2)C
    (=O)O; OC(=O)[C@@H]1Cc2ccc(O)cc2CN1    		 L-7-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;
    (3~{S})-7-oxidanyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
    45807
    WEU    		 2 C11 H14 Cl N3 O2 InChI=1S/C11H14ClN3O2/c1-
    8(16)13-14-11(17)7-15(2)1
    0-5-3-9(12)4-6-10/h3-6H,7
    H2,1-2H3,(H,13,16)(H,14,1
    7);
    HVHGXWXMENEHFG-UHFFFAOYSA-N    		 CN(CC(=O)NNC(C)=O)c1ccc(Cl)cc1; CC(=O)NN
    C(=O)CN(C)c1ccc(cc1)Cl    		 2-[(4-chlorophenyl)-methyl-amino]-~{N}'-ethanoyl-ethanehydrazide
    45808
    WEV    		 26 C35 H58 O9 InChI=1S/C35H58O9/c1-19(2
    )32-24(7)27(36)18-35(40,4
    4-32)26(9)31(38)25(8)33-2
    8(41-10)14-12-13-20(3)15-
    22(5)30(37)23(6)16-21(4)1
    7-29(42-11)34(39)43-33/h1
    2-14,16-17,19,22-28,30-33
    ,36-38,40H,15,18H2,1-11H3
    /b14-12+,20-13+,21-16+,29
    -17-/t22-,23-,24+,25+,26+
    ,27-,28+,30+,31-,32-,33-,
    35-/m1/s1;
    XDHNQDDQEHDUTM-XJKSCTEHSA-N    		 CO[C@H]1/C=C/C=C(C)/C[C@@H](C)[C@H](O)[C
    @H](C)\C=C(C)\C=C(OC)\C(=O)O[C@@H]1[C@@H
    ](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)
    [C@H](C)[C@H](O2)C(C)C; COC1C=CC=C(CC(C)
    C(C(C=C(C=C(C(OC1C(C)C(O)C(C)C2(CC(O)C(C
    (O2)C(C)C)C)O)=O)OC)C)C)O)C; CC1CC(=CC=C
    C(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C
    )C2(CC(C(C(O2)C(C)C)C)O)O)O)OC)C; CO[CH]
    1C=CC=C(C)C[CH](C)[CH](O)[CH](C)C=C(C)C=
    C(OC)C(=O)O[CH]1[CH](C)[CH](O)[CH](C)[C]
    2(O)C[CH](O)[CH](C)[CH](O2)C(C)C; C[C@@H
    ]1C/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C/C(
    =C/[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]
    ([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)C(
    C)C)C)O)O)O)OC)/C    		 (5R)-2,4-dideoxy-1-C-{(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9R,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-4-methyl-5-propan-2-yl-alpha-D-threo-pentopyranose
    45809
    WEW    		 4 C29 H31 Cl N2 O5 InChI=1S/C29H31ClN2O5/c1-
    35-26-15-19(5-6-21(26)17-
    32-11-9-22(18-32)29(34)31
    -10-12-33)23-3-2-4-24(28(
    23)30)20-7-8-25-27(16-20)
    37-14-13-36-25/h2-8,15-16
    ,22,33H,9-14,17-18H2,1H3,
    (H,31,34)/t22-/m1/s1;
    PVCAFYFKPDWOQM-JOCHJYFZSA-N    		 COc1cc(ccc1CN2CC[C@H](C2)C(=O)NCCO)c3ccc
    c(c3Cl)c4ccc5OCCOc5c4; COc1cc(ccc1CN2CC[
    CH](C2)C(=O)NCCO)c3cccc(c3Cl)c4ccc5OCCOc
    5c4; COc1cc(ccc1CN2CCC(C2)C(=O)NCCO)c3cc
    cc(c3Cl)c4ccc5c(c4)OCCO5; COc1cc(ccc1CN2
    CC[C@H](C2)C(=O)NCCO)c3cccc(c3Cl)c4ccc5c
    (c4)OCCO5    		 (3~{R})-1-[[4-[2-chloranyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxy-phenyl]methyl]-~{N}-(2-hydroxyethyl)pyrrolidine-3-carboxamide
    45810
    WEX    		 1 C37 H36 Cl2 F N5 O3 InChI=1S/C37H36Cl2FN5O3/c
    38-29-13-12-27(32(39)21-2
    9)20-34(45-36(47)33(42)19
    -26-8-4-5-9-28(26)23-41)3
    7(48)44-31(18-25-10-14-30
    (40)15-11-25)22-35(46)43-
    17-16-24-6-2-1-3-7-24/h1-
    15,21,31,33-34H,16-20,22,
    42H2,(H,43,46)(H,44,48)(H
    ,45,47)/t31-,33+,34+/m0/s
    1;
    YIUXVFOFZWYOTC-HEAIWMBWSA-N    		 c1ccc(cc1)CCNC(=O)CC(Cc2ccc(cc2)F)NC(=O)
    C(Cc3ccc(cc3Cl)Cl)NC(=O)C(Cc4ccccc4C#N)N
    ; N[CH](Cc1ccccc1C#N)C(=O)N[CH](Cc2ccc(C
    l)cc2Cl)C(=O)N[CH](CC(=O)NCCc3ccccc3)Cc4
    ccc(F)cc4; Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc
    1ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NC
    Cc1ccccc1; N[C@H](Cc1ccccc1C#N)C(=O)N[C@
    H](Cc2ccc(Cl)cc2Cl)C(=O)N[C@H](CC(=O)NCC
    c3ccccc3)Cc4ccc(F)cc4; c1ccc(cc1)CCNC(=O
    )C[C@H](Cc2ccc(cc2)F)NC(=O)[C@@H](Cc3ccc
    (cc3Cl)Cl)NC(=O)[C@@H](Cc4ccccc4C#N)N    		 2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-oxo-4-[(2-phenylethyl)amino]butan-2-yl}-D-phenylalaninamide
    45811
    WEZ    		 0 C8 H16 N4 O4 InChI=1S/C8H16N4O4/c9-5(7
    (15)16)2-1-3-11-8(10)12-6
    (14)4-13/h4-6,14H,1-3,9H2
    ,(H,15,16)(H3,10,11,12)/t
    5-,6-/m0/s1;
    GLBYLKDSUBYMPM-WDSKDSINSA-N    		 C(CC(C(=O)O)N)CNC(=N)NC(C=O)O; [H]/N=C(\
    NCCC[C@@H](C(=O)O)N)/N[C@H](C=O)O; N[CH]
    (CCCNC(=N)N[CH](O)C=O)C(O)=O; O=CC(N)CCC
    NC(=N)NC(O)C=O; N[C@@H](CCCNC(=N)N[C@@H]
    (O)C=O)C(O)=O    		 N-[(4S)-4-amino-5-oxopentyl]-N'-[(1S)-1-hydroxy-2-oxoethyl]guanidine
    45812
    WF0
    CHEMBL4442615    		 2 C17 H16 Br F4 N O2 InChI=1S/C17H16BrF4NO2/c1
    8-13-2-4-16(12(8-13)9-23-
    5-6-24)25-10-11-1-3-15(19
    )14(7-11)17(20,21)22/h1-4
    ,7-8,23-24H,5-6,9-10H2;
    ITHSFXDGKQYOED-UHFFFAOYSA-N    		 c1cc(c(cc1COc2ccc(cc2CNCCO)Br)C(F)(F)F)F
    ; OCCNCc1cc(Br)ccc1OCc2ccc(F)c(c2)C(F)(F
    )F    		 2-[[5-bromanyl-2-[[4-fluoranyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol
    45813
    WF1
    ZINC000104843043    		 1 C12 H24 N2 O7 InChI=1S/C12H24N2O7/c13-1
    -3-18-5-7-20-9-11(15)14-2
    -4-19-6-8-21-10-12(16)17/
    h1-10,13H2,(H,14,15)(H,16
    ,17);
    YQZVQKYXWPIKIX-UHFFFAOYSA-N    		 C(COCCOCC(=O)NCCOCCOCC(=O)O)N; NCCOCCOCC
    (=O)NCCOCCOCC(O)=O; C(OCCOCC(O)=O)CNC(CO
    CCOCCN)=O    		 17-amino-10-oxo-3,6,12,15-tetraoxa-9-azaheptadecan-1-oic acid
    45814
    WF2    		 1 C37 H43 Cl2 F N6 O3 InChI=1S/C37H43Cl2FN6O3/c
    38-29-12-11-27(32(39)22-2
    9)21-34(45-36(48)33(42)20
    -26-7-1-2-8-28(26)24-41)3
    7(49)44-31(19-25-9-13-30(
    40)14-10-25)23-35(47)43-1
    5-3-4-16-46-17-5-6-18-46/
    h1-2,7-14,22,31,33-34H,3-
    6,15-21,23,42H2,(H,43,47)
    (H,44,49)(H,45,48)/t31-,3
    3+,34+/m0/s1;
    WDQOFWBPRQUHNY-HEAIWMBWSA-N    		 c1ccc(c(c1)CC(C(=O)NC(Cc2ccc(cc2Cl)Cl)C(
    =O)NC(Cc3ccc(cc3)F)CC(=O)NCCCCN4CCCC4)N)
    C#N; c1ccc(c(c1)C[C@H](C(=O)N[C@H](Cc2cc
    c(cc2Cl)Cl)C(=O)N[C@@H](Cc3ccc(cc3)F)CC(
    =O)NCCCCN4CCCC4)N)C#N; N#Cc1ccccc1CC(N)C
    (=O)NC(Cc1ccc(Cl)cc1Cl)C(=O)NC(Cc1ccc(F)
    cc1)CC(=O)NCCCCN1CCCC1; N[CH](Cc1ccccc1C
    #N)C(=O)N[CH](Cc2ccc(Cl)cc2Cl)C(=O)N[CH]
    (CC(=O)NCCCCN3CCCC3)Cc4ccc(F)cc4; N[C@H]
    (Cc1ccccc1C#N)C(=O)N[C@H](Cc2ccc(Cl)cc2C
    l)C(=O)N[C@H](CC(=O)NCCCCN3CCCC3)Cc4ccc(
    F)cc4    		 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-oxo-4-{[4-(pyrrolidin-1-yl)butyl]amino}butan-2-yl]-D-phenylalaninamide
    45815
    WF3
    CHEMBL4522237
    ZINC000095921153    		 2 C22 H19 F3 N2 O4 InChI=1S/C22H19F3N2O4/c1-
    13-8-9-17-18(10-13)26-19(
    22(23,24)25)20(27-17)31-1
    1-14-6-4-5-7-15(14)16(12-
    29-2)21(28)30-3/h4-10,12H
    ,11H2,1-3H3/b16-12+;
    GJLNLJPTCNQCFH-FOWTUZBSSA-N    		 COC=C(C(=O)OC)c1ccccc1COc2nc3ccc(C)cc3nc
    2C(F)(F)F; CO\C=C(\C(=O)OC)c1ccccc1COc2n
    c3ccc(C)cc3nc2C(F)(F)F; O=C(OC)\C(=C\OC)
    c1ccccc1COc2nc3ccc(cc3nc2C(F)(F)F)C; Cc1
    ccc2c(c1)nc(c(n2)OCc3ccccc3C(=COC)C(=O)O
    C)C(F)(F)F; Cc1ccc2c(c1)nc(c(n2)OCc3cccc
    c3/C(=C\OC)/C(=O)OC)C(F)(F)F    		 methyl (2E)-3-methoxy-2-[2-({[6-methyl-3-(trifluoromethyl)quinoxalin-2-yl]oxy}methyl)phenyl]prop-2-enoate
    45816
    WF4
    ZINC000000121884    		 4 C12 H8 F3 N O2 S InChI=1S/C12H8F3NO2S/c1-6
    -9(11(17)18)19-10(16-6)7-
    2-4-8(5-3-7)12(13,14)15/h
    2-5H,1H3,(H,17,18);
    DRFFZMPSUPHSJN-UHFFFAOYSA-N    		 Cc1nc(sc1C(O)=O)c2ccc(cc2)C(F)(F)F; FC(F
    )(F)c2ccc(c1nc(c(s1)C(=O)O)C)cc2; Cc1c(s
    c(n1)c2ccc(cc2)C(F)(F)F)C(=O)O    		 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
    45817
    WF5    		 1 C24 H36 Cl N3 O9 S InChI=1S/C24H36ClN3O9S/c1
    -14(2)11-18(28-23(32)36-1
    3-24(3,4)37-17-7-5-16(25)
    6-8-17)21(30)27-19(22(31)
    38(33,34)35)12-15-9-10-26
    -20(15)29/h5-8,14-15,18-1
    9,22,31H,9-13H2,1-4H3,(H,
    26,29)(H,27,30)(H,28,32)(
    H,33,34,35)/t15-,18-,19-,
    22-/m0/s1;
    JMICFZXJVQQEHE-BCSOYYNPSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)[C@@H](O)S(=O)(=O)O)NC(=O)OCC(C)(C)Oc2
    ccc(cc2)Cl; CC(C)C[CH](NC(=O)OCC(C)(C)Oc
    1ccc(Cl)cc1)C(=O)N[CH](C[CH]2CCNC2=O)[CH
    ](O)[S](O)(=O)=O; CC(C)C[C@H](NC(=O)OCC(
    C)(C)Oc1ccc(Cl)cc1)C(=O)N[C@@H](C[C@@H]2
    CCNC2=O)[C@@H](O)[S](O)(=O)=O; CC(C)CC(C
    (=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)O
    CC(C)(C)Oc2ccc(cc2)Cl; CC(C)CC(NC(=O)OCC
    (C)(C)Oc1ccc(Cl)cc1)C(=O)NC(CC1CCNC1=O)C
    (O)S(=O)(=O)O    		 (1S,2S)-2-[(N-{[2-(4-chlorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    45818
    WF6
    ZINC000011692592    		 1 C12 H14 Cl N3 O S InChI=1S/C12H14ClN3OS/c1-
    8(2)16-11(14-15-12(16)18)
    7-17-10-6-4-3-5-9(10)13/h
    3-6,8H,7H2,1-2H3,(H,15,18
    );
    GOUAPQSVDRVEON-UHFFFAOYSA-N    		 CC(C)n1c(nnc1S)COc2ccccc2Cl; CC(C)n1c(S)
    nnc1COc2ccccc2Cl; Sc1nnc(COc2ccccc2Cl)n1
    C(C)C    		 5-[(2-chlorophenoxy)methyl]-4-(propan-2-yl)-4H-1,2,4-triazole-3-thiol
    45819
    WF7
    CHEMBL4793382    		 2 C24 H28 N8 O InChI=1S/C24H28N8O/c1-4-2
    4(33)25-19-8-5-18(6-9-19)
    7-10-20-26-21(27-22-15-17
    (2)29-30-22)16-23(28-20)3
    2-13-11-31(3)12-14-32/h4-
    10,15-16H,1,11-14H2,2-3H3
    ,(H,25,33)(H2,26,27,28,29
    ,30)/b10-7+;
    YSDWTPVGKQWXNG-JXMROGBWSA-N    		 Cc1cc(n[nH]1)Nc2cc(nc(n2)C=Cc3ccc(cc3)NC
    (=O)C=C)N4CCN(CC4)C; Cc1cc(n[nH]1)Nc2cc(
    nc(n2)/C=C/c3ccc(cc3)NC(=O)C=C)N4CCN(CC4
    )C; n4c(C)cc(Nc3cc(N1CCN(C)CC1)nc([C@H]=
    [C@H]c2ccc(cc2)NC(=O)/C=C)n3)n4; CN1CCN(
    CC1)c2cc(Nc3cc(C)[nH]n3)nc(C=Cc4ccc(NC(=
    O)C=C)cc4)n2; CN1CCN(CC1)c2cc(Nc3cc(C)[n
    H]n3)nc(\C=C\c4ccc(NC(=O)C=C)cc4)n2    		 N-{4-[(E)-2-{4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}ethenyl]phenyl}prop-2-enamide
    45820
    WF8
    CHEMBL3110304
    ZINC000095921013    		 3 C15 H16 N6 O InChI=1S/C15H16N6O/c1-10(
    2)18-12-8-13(22)21(11-6-4
    -3-5-7-11)20-14(12)15-16-
    9-17-19-15/h3-10,18H,1-2H
    3,(H,16,17,19);
    VZIFGHQBDGDZHH-UHFFFAOYSA-N    		 CC(C)NC1=CC(=O)N(N=C1c2n[nH]cn2)c3ccccc3
    ; CC(C)NC1=CC(=O)N(N=C1c2nc[nH]n2)c3cccc
    c3; O=C2N(N=C(c1ncnn1)C(NC(C)C)=C2)c3ccc
    cc3    		 5-isopropylamino-2-phenyl-6-(1H-1,2,4-triazol-5-yl)-3(2H)-pyridazinone
    45821
    WF9    		 1 C16 H26 N9 O8 P InChI=1S/C16H26N9O8P/c17-
    12-9-13(22-5-21-12)25(6-2
    3-9)14-11(27)10(26)8(33-1
    4)4-32-34(30,31)24-7(15(2
    8)29)2-1-3-20-16(18)19/h5
    -8,10-11,14,26-27H,1-4H2,
    (H,28,29)(H2,17,21,22)(H4
    ,18,19,20)(H2,24,30,31)/t
    7-,8+,10+,11+,14+/m0/s1;
    AXUGFAXGFGAXFD-TWBCTODHSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(NC(
    CCCNC(=N)N)C(=O)O)O)O)O)N; [H]/N=C(/N)\N
    CCC[C@@H](C(=O)O)NP(=O)(O)OC[C@@H]1[C@H]
    ([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O; O=C
    (O)C(CCCNC(=N)N)NP(=O)(O)OCC1OC(n2cnc3c(
    N)ncnc32)C(O)C1O; NC(=N)NCCC[C@H](N[P](O
    )(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c
    nc3c(N)ncnc23)C(O)=O; NC(=N)NCCC[CH](N[P
    ](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc
    3c(N)ncnc23)C(O)=O    		 (2S)-2-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}-5-carbamimidamidopentanoic acid (non-preferred name)
    45822
    WFA    		 1 C21 H30 N6 O3 InChI=1S/C21H30N6O3/c1-2-
    15-18(19(22)26-21(23)25-1
    5)30-13-5-10-24-16-6-3-4-
    7-17(16)27-11-8-14(9-12-2
    7)20(28)29/h3-4,6-7,14,24
    H,2,5,8-13H2,1H3,(H,28,29
    )(H4,22,23,25,26);
    BQWZFCKKSJTQAP-UHFFFAOYSA-N    		 CCc1c(c(nc(n1)N)N)OCCCNc2ccccc2N3CCC(CC3
    )C(=O)O; CCc1nc(N)nc(N)c1OCCCNc2ccccc2N3
    CCC(CC3)C(O)=O; c1(ccccc1N2CCC(C(O)=O)CC
    2)NCCCOc3c(CC)nc(nc3N)N    		 1-[2-({3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propyl}amino)phenyl]piperidine-4-carboxylic acid
    45823
    WFB
    CHEMBL1789379
    ZINC000071295171    		 0 C21 H18 N6 InChI=1S/C21H18N6/c22-19(
    23)13-3-1-12(2-4-13)16-9-
    10-17-18(11-16)27-21(26-1
    7)15-7-5-14(6-8-15)20(24)
    25/h1-11H,(H3,22,23)(H3,2
    4,25)(H,26,27);
    PHJDIHHRXDMKMB-UHFFFAOYSA-N    		 N=C(N)c1ccc(cc1)c1ccc2nc([NH]c2c1)c1ccc(
    cc1)C(=N)N; c1cc(ccc1c2ccc3c(c2)[nH]c(n3
    )c4ccc(cc4)C(=N)N)C(=N)N; NC(=N)c1ccc(cc
    1)c2ccc3nc([nH]c3c2)c4ccc(cc4)C(N)=N; [H
    ]/N=C(/c1ccc(cc1)c2ccc3c(c2)[nH]c(n3)c4c
    cc(cc4)/C(=N\[H])/N)\N    		 4,4'-(1H-benzimidazole-2,6-diyl)di(benzene-1-carboximidamide)
    45824
    WFC    		 1 C13 H12 Cl N O3 InChI=1S/C13H12ClNO3/c14-
    9-3-1-7(2-4-9)12-10-5-8(1
    3(16)17)6-11(10)18-15-12/
    h1-4,8,10-11H,5-6H2,(H,16
    ,17)/t8-,10-,11+/m1/s1;
    QOXMGHPENGRQFZ-IEBDPFPHSA-N    		 c1cc(ccc1C2=NO[C@@H]3[C@H]2C[C@H](C3)C(=
    O)O)Cl; OC(=O)[C@H]1C[C@@H]2ON=C([C@@H]2
    C1)c3ccc(Cl)cc3; OC(=O)[CH]1C[CH]2ON=C([
    CH]2C1)c3ccc(Cl)cc3; O=C(O)C1CC2C(C1)ON=
    C2c1ccc(Cl)cc1; c1cc(ccc1C2=NOC3C2CC(C3)
    C(=O)O)Cl    		 (3aS,5R,6aS)-3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-5-carboxylic acid
    45825
    WFD
    CHEMBL4783926    		 2 C27 H34 N8 O InChI=1S/C27H34N8O/c1-4-2
    6(36)35-11-9-21(10-12-35)
    20-5-7-22(8-6-20)27-29-23
    (28-24-17-19(2)31-32-24)1
    8-25(30-27)34-15-13-33(3)
    14-16-34/h4-8,17-18,21H,1
    ,9-16H2,2-3H3,(H2,28,29,3
    0,31,32);
    GPGFFJPUFNKAFY-UHFFFAOYSA-N    		 CN1CCN(CC1)c2cc(Nc3[nH]nc(C)c3)nc(n2)c4c
    cc(cc4)C5CCN(CC5)C(=O)C=C; Cc1cc([nH]n1)
    Nc2cc(nc(n2)c3ccc(cc3)C4CCN(CC4)C(=O)C=C
    )N5CCN(CC5)C; CN1CCN(CC1)c2nc(nc(c2)Nc3c
    c(C)nn3)c4ccc(cc4)C5CCN(CC5)C(/C=C)=O    		 1-[4-(4-{4-(4-methylpiperazin-1-yl)-6-[(3-methyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}phenyl)piperidin-1-yl]prop-2-en-1-one
    45826
    WFE
    CHEMBL1171647
    ZINC000043178353    		 1 C20 H22 F2 N6 O InChI=1S/C20H22F2N6O/c1-2
    -12-8-24-17-16(12)18(27-1
    1-26-17)28-6-5-20(23,10-2
    8)9-25-19(29)14-4-3-13(21
    )7-15(14)22/h3-4,7-8,11H,
    2,5-6,9-10,23H2,1H3,(H,25
    ,29)(H,24,26,27)/t20-/m0/
    s1;
    MOZRQQTUYAYCQT-FQEVSTJZSA-N    		 CCc1c[nH]c2ncnc(N3CC[C](N)(CNC(=O)c4ccc(
    F)cc4F)C3)c12; Fc1ccc(c(F)c1)C(=O)NCC4(N
    )CCN(c2ncnc3c2c(cn3)CC)C4; CCc1c[nH]c2c1
    c(ncn2)N3CCC(C3)(CNC(=O)c4ccc(cc4F)F)N;
    CCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc
    (F)cc4F)C3)c12; CCc1c[nH]c2c1c(ncn2)N3CC
    [C@@](C3)(CNC(=O)c4ccc(cc4F)F)N    		 N-{[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl}-2,4-difluorobenzamide
    45827
    WFF
    CHEMBL2419303
    ZINC000095920792    		 1 C18 H11 F2 N O4 InChI=1S/C18H11F2NO4/c19-
    10-2-3-11(13(20)6-10)17-1
    2(7-25-18(17)23)9-1-4-15-
    14(5-9)21-16(22)8-24-15/h
    1-6H,7-8H2,(H,21,22);
    YDHMBCOVDPWSQA-UHFFFAOYSA-N    		 Fc1ccc(c(F)c1)C2=C(COC2=O)c3ccc4OCC(=O)N
    c4c3; c1cc2c(cc1C3=C(C(=O)OC3)c4ccc(cc4F
    )F)NC(=O)CO2; Fc4ccc(C=3C(=O)OCC=3c2cc1N
    C(=O)COc1cc2)c(F)c4    		 6-[4-(2,4-difluorophenyl)-5-oxo-2,5-dihydrofuran-3-yl]-2H-1,4-benzoxazin-3(4H)-one
    45828
    WFG
    ZINC000095920588    		 1 C19 H14 F N O4 InChI=1S/C19H14FNO4/c1-10
    -17(12-4-7-15-14(8-12)21-
    16(22)9-24-15)18(19(23)25
    -10)11-2-5-13(20)6-3-11/h
    2-8,10H,9H2,1H3,(H,21,22)
    /t10-/m0/s1;
    FLUKKJOWQPEDIT-JTQLQIEISA-N    		 C[C@H]1C(=C(C(=O)O1)c2ccc(cc2)F)c3ccc4c(
    c3)NC(=O)CO4; CC1C(=C(C(=O)O1)c2ccc(cc2)
    F)c3ccc4c(c3)NC(=O)CO4; Fc4ccc(C=3C(=O)O
    C(C=3c2cc1c(OCC(=O)N1)cc2)C)cc4; C[CH]1O
    C(=O)C(=C1c2ccc3OCC(=O)Nc3c2)c4ccc(F)cc4
    ; C[C@@H]1OC(=O)C(=C1c2ccc3OCC(=O)Nc3c2)
    c4ccc(F)cc4    		 6-[(2S)-4-(4-fluorophenyl)-2-methyl-5-oxo-2,5-dihydrofuran-3-yl]-2H-1,4-benzoxazin-3(4H)-one
    45829
    WFH    		 1 C13 H19 N6 O8 P InChI=1S/C13H19N6O8P/c1-5
    (13(22)23)18-28(24,25)26-
    2-6-8(20)9(21)12(27-6)19-
    4-17-7-10(14)15-3-16-11(7
    )19/h3-6,8-9,12,20-21H,2H
    2,1H3,(H,22,23)(H2,14,15,
    16)(H2,18,24,25)/t5-,6+,8
    +,9+,12+/m0/s1;
    FRQHIZTYMNUOJX-MACXSXHHSA-N    		 C[CH](N[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH
    ]1O)n2cnc3c(N)ncnc23)C(O)=O; C[C@H](N[P]
    (O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n
    2cnc3c(N)ncnc23)C(O)=O; C[C@@H](C(=O)O)N
    P(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n
    2cnc3c2ncnc3N)O)O; CC(C(=O)O)NP(=O)(O)OC
    C1C(C(C(O1)n2cnc3c2ncnc3N)O)O; O=C(O)C(C
    )NP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1
    O    		 (2S)-2-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}propanoic acid (non-preferred name);
    Alanyl-5'-O-adenosine phosphoramidate
    45830
    WFI
    ZINC000012370598    		 3 C10 H11 N3 S InChI=1S/C10H11N3S/c1-7-9
    (6-11)14-10(13-7)8-2-4-12
    -5-3-8/h2-5H,6,11H2,1H3;
    HSWRYUZXDMQDGC-UHFFFAOYSA-N    		 NCc1sc(nc1C)c1ccncc1; Cc1c(sc(n1)c2ccncc
    2)CN; Cc1nc(sc1CN)c2ccncc2    		 1-[4-methyl-2-(pyridin-4-yl)-1,3-thiazol-5-yl]methanamine
    45831
    WFJ    		 1 C22 H30 N6 O3 InChI=1S/C22H30N6O3/c1-2-
    16-19(20(23)26-22(24)25-1
    6)31-13-14-11-28(12-14)18
    -6-4-3-5-17(18)27-9-7-15(
    8-10-27)21(29)30/h3-6,14-
    15H,2,7-13H2,1H3,(H,29,30
    )(H4,23,24,25,26);
    HUNFOZYRLCOIAK-UHFFFAOYSA-N    		 CCc1nc(N)nc(N)c1OC[C@H]2CN(C2)c3ccccc3N4
    CC[C@@H](CC4)C(O)=O; CCc1c(c(N)nc(n1)N)O
    CC2CN(C2)c3c(cccc3)N4CCC(CC4)C(O)=O; CCc
    1nc(N)nc(N)c1OC[CH]2CN(C2)c3ccccc3N4CC[C
    H](CC4)C(O)=O; CCc1c(c(nc(n1)N)N)OCC2CN(
    C2)c3ccccc3N4CCC(CC4)C(=O)O    		 1-[2-(3-{[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]methyl}azetidin-1-yl)phenyl]piperidine-4-carboxylic acid
    45832
    WFK    		 1 C13 H13 Cl O4 InChI=1S/C13H13ClO4/c14-9
    -3-1-7(2-4-9)12(16)10-5-8
    (13(17)18)6-11(10)15/h1-4
    ,8,10-11,15H,5-6H2,(H,17,
    18)/t8-,10-,11+/m1/s1;
    IUNWWIQWYGHVGX-IEBDPFPHSA-N    		 O[C@H]1C[C@@H](C[C@H]1C(=O)c2ccc(Cl)cc2)
    C(O)=O; O=C(C1CC(CC1O)C(=O)O)c1ccc(Cl)cc
    1; c1cc(ccc1C(=O)[C@@H]2C[C@H](C[C@@H]2O
    )C(=O)O)Cl; c1cc(ccc1C(=O)C2CC(CC2O)C(=O
    )O)Cl; O[CH]1C[CH](C[CH]1C(=O)c2ccc(Cl)c
    c2)C(O)=O    		 (1R,3R,4S)-3-(4-chlorobenzoyl)-4-hydroxycyclopentane-1-carboxylic acid
    45833
    WFL    		 1 C14 H23 N6 O6 P InChI=1S/C14H23N6O6P/c1-2
    -3-4-19-27(23,24)25-5-8-1
    0(21)11(22)14(26-8)20-7-1
    8-9-12(15)16-6-17-13(9)20
    /h6-8,10-11,14,21-22H,2-5
    H2,1H3,(H2,15,16,17)(H2,1
    9,23,24)/t8-,10-,11-,14-/
    m1/s1;
    JCDWYZKYCCUIPS-IDTAVKCVSA-N    		 CCCCNP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H]
    (O1)n2cnc3c2ncnc3N)O)O; CCCCN[P](O)(=O)O
    C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc
    23; CCCCNP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32
    )C(O)C1O; CCCCNP(=O)(O)OCC1C(C(C(O1)n2cn
    c3c2ncnc3N)O)O; CCCCN[P](O)(=O)OC[C@H]1O
    [C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23    		 5'-O-[(R)-(butylamino)(hydroxy)phosphoryl]adenosine
    45834
    WFM
    CHEMBL4867267    		 1 C22 H21 Br N6 O4 InChI=1S/C22H21BrN6O4/c23
    -13-7-10-1-2-11(8-14(10)2
    8-19(13)25)32-15-3-5-22(3
    1)16(30)21(33-17(15)22)29
    -6-4-12-18(24)26-9-27-20(
    12)29/h1-2,4,6-9,15-17,21
    ,30-31H,3,5H2,(H2,25,28)(
    H2,24,26,27)/t15-,16-,17+
    ,21+,22-/m0/s1;
    ZFKJNZBRQKSTDZ-OKLJIELZSA-N    		 c1cc(cc2c1cc(c(n2)N)Br)OC3CCC4(C3OC(C4O)
    n5ccc6c5ncnc6N)O; Nc1nc2cc(O[CH]3CC[C]4(
    O)[CH](O)[CH](O[CH]34)n5ccc6c(N)ncnc56)c
    cc2cc1Br; c1cc(cc2c1cc(c(n2)N)Br)O[C@H]3
    CC[C@]4([C@@H]3O[C@H]([C@@H]4O)n5ccc6c5n
    cnc6N)O; n6c5c(ccc(OC2C1OC(C(O)C1(CC2)O)
    n4c3ncnc(c3cc4)N)c5)cc(c6N)Br; Nc1nc2cc(
    O[C@H]3CC[C@]4(O)[C@@H](O)[C@@H](O[C@H]3
    4)n5ccc6c(N)ncnc56)ccc2cc1Br    		 (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)oxy]-2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydro-3aH-cyclopenta[b]furan-3,3a-diol
    45835
    WFO
    ZINC000002589021    		 1 C17 H16 N2 O3 S InChI=1S/C17H16N2O3S/c1-3
    -12(17(21)22)19-9-18-15-1
    4(16(19)20)13(10(2)23-15)
    11-7-5-4-6-8-11/h4-9,12H,
    3H2,1-2H3,(H,21,22)/t12-/
    m0/s1;
    LGPFPZPACCUANZ-LBPRGKRZSA-N    		 CCC(C(=O)O)N1C=Nc2c(c(c(s2)C)c3ccccc3)C1
    =O; CC[C@@H](C(=O)O)N1C=Nc2c(c(c(s2)C)c3
    ccccc3)C1=O; CC[CH](N1C=Nc2sc(C)c(c3cccc
    c3)c2C1=O)C(O)=O; O=C(O)C(CC)N1C=Nc2sc(C
    )c(c2C1=O)c1ccccc1; CC[C@H](N1C=Nc2sc(C)
    c(c3ccccc3)c2C1=O)C(O)=O    		 (2S)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)butanoic acid
    45836
    WFP
    ZINC000000113771    		 0 C9 H9 F2 N O2 InChI=1S/C9H9F2NO2/c10-6-
    1-5(2-7(11)4-6)3-8(12)9(1
    3)14/h1-2,4,8H,3,12H2,(H,
    13,14)/t8-/m0/s1;
    QFGMPXZFCIHYIR-QMMMGPOBSA-N    		 N[C@@H](Cc1cc(F)cc(F)c1)C(O)=O; c1c(cc(c
    c1F)F)C[C@@H](C(=O)O)N; N[CH](Cc1cc(F)cc
    (F)c1)C(O)=O; c1c(cc(cc1F)F)CC(C(=O)O)N    		 3,5-difluoro-L-phenylalanine
    45837
    WFQ    		 2 C23 H25 N7 O3 InChI=1S/C23H25N7O3/c1-13
    (2)33-20-15(19(31)26-16-6
    -25-30-7-14(3)5-24-18(16)
    30)8-29-9-17(27-21(29)28-
    20)23-10-22(4,11-23)32-12
    -23/h5-9,13H,10-12H2,1-4H
    3,(H,26,31)/t22-,23-;
    DEQCXGYERMCXNL-YHBQERECSA-N    		 CC(C)Oc1nc2nc(cn2cc1C(=O)Nc3cnn4cc(C)cnc
    34)C56COC(C)(C5)C6; Cc1cnc2c(cnn2c1)NC(=
    O)c3cn4cc(nc4nc3OC(C)C)C56CC(C5)(OC6)C;
    Cc1cn2ncc(NC(=O)c3cn4cc(nc4nc3OC(C)C)C34
    CC(C)(C3)OC4)c2nc1    		 (4S)-2-[(1R,4s)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[(8S)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]-7-[(propan-2-yl)oxy]imidazo[1,2-a]pyrimidine-6-carboxamide
    45838
    WFR
    ZINC000203554445    		 2 C24 H30 N3 O9 P InChI=1S/C24H30N3O9P/c1-6
    -24(5)20(29)18(35-22(24)2
    7-13-12-19(28)25-23(27)31
    )14-33-37(32,36-17-10-8-7
    -9-11-17)26-16(4)21(30)34
    -15(2)3/h1,7-13,15-16,18,
    20,22,29H,14H2,2-5H3,(H,2
    6,32)(H,25,28,31)/t16-,18
    +,20+,22+,24+,37-/m0/s1;
    HVOMZYITEDRMBB-XSZHHMMYSA-N    		 CC(C)OC(=O)C(C)NP(=O)(OCC1C(C(C(O1)N2C=C
    C(=O)NC2=O)(C)C#C)O)Oc3ccccc3; CC(C)OC(=
    O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](N2C=
    CC(=O)NC2=O)[C@](C)(C#C)[C@@H]1O)Oc3cccc
    c3; C[C@@H](C(=O)OC(C)C)N[P@](=O)(OC[C@@
    H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O
    )(C)C#C)O)Oc3ccccc3; CC(C)OC(=O)[CH](C)N
    [P](=O)(OC[CH]1O[CH](N2C=CC(=O)NC2=O)[C]
    (C)(C#C)[CH]1O)Oc3ccccc3; CC(C)OC(=O)C(C
    )NP(=O)(Oc1ccccc1)OCC1OC(N2C=CC(=O)NC2=O
    )C(C)(C#C)C1O    		 propan-2-yl (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate (non-preferred name)
    45839
    WFS
    CHEMBL4868831    		 1 C23 H22 Br N5 O4 InChI=1S/C23H22BrN5O4/c1-
    11-14-5-7-29(21(14)27-10-
    26-11)22-18(30)23(31)6-4-
    17(19(23)33-22)32-13-3-2-
    12-8-15(24)20(25)28-16(12
    )9-13/h2-3,5,7-10,17-19,2
    2,30-31H,4,6H2,1H3,(H2,25
    ,28)/t17-,18-,19+,22+,23-
    /m0/s1;
    IXRBJOUYPQNPBC-UYIBTEFRSA-N    		 Cc1c2ccn(c2ncn1)C3C(C4(CCC(C4O3)Oc5ccc6c
    c(c(nc6c5)N)Br)O)O; Nc6c(cc5ccc(OC1CCC2(
    C(O)C(OC12)n4c3c(c(ncn3)C)cc4)O)cc5n6)Br
    ; Cc1ncnc2n(ccc12)[C@@H]3O[C@@H]4[C@H](C
    C[C@]4(O)[C@H]3O)Oc5ccc6cc(Br)c(N)nc6c5;
    Cc1c2ccn(c2ncn1)[C@H]3[C@@H]([C@]4(CC[C
    @@H]([C@H]4O3)Oc5ccc6cc(c(nc6c5)N)Br)O)O
    ; Cc1ncnc2n(ccc12)[CH]3O[CH]4[CH](CC[C]4
    (O)[CH]3O)Oc5ccc6cc(Br)c(N)nc6c5    		 (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)oxy]-2-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydro-3aH-cyclopenta[b]furan-3,3a-diol
    45840
    WFT    		 2 C25 H29 N5 O S InChI=1S/C25H29N5OS/c1-14
    -2-9-21-22(26)23(32-25(21
    )27-14)24(31)29-17-5-3-16
    -11-20(8-4-15(16)10-17)30
    -12-18-6-7-19(13-30)28-18
    /h2,4,8-9,11,17-19,28H,3,
    5-7,10,12-13,26H2,1H3,(H,
    29,31)/t17-,18-,19+/m0/s1;
    UZKKSCQGVUDMFY-GBESFXJTSA-N    		 Cc1ccc2c(c(sc2n1)C(=O)NC3CCc4cc(ccc4C3)N
    5CC6CCC(C5)N6)N; Cc1ccc2c(c(sc2n1)C(=O)N
    [C@H]3CCc4cc(ccc4C3)N5C[C@H]6CC[C@@H](C5
    )N6)N; Cc1ccc2c(N)c(sc2n1)C(=O)N[CH]3CCc
    4cc(ccc4C3)N5C[CH]6CC[CH](C5)N6; Cc1ccc2
    c(N)c(sc2n1)C(=O)N[C@H]3CCc4cc(ccc4C3)N5
    C[C@@H]6CC[C@H](C5)N6    		 3-azanyl-N-[(2S)-6-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methyl-thieno[2,3-b]pyridine-2-carboxamide
    45841
    WFU    		 2 C15 H21 N6 O10 P InChI=1S/C15H21N6O10P/c16
    -12-9-13(18-4-17-12)21(5-
    19-9)14-11(25)10(24)7(31-
    14)3-30-32(28,29)20-6(15(
    26)27)1-2-8(22)23/h4-7,10
    -11,14,24-25H,1-3H2,(H,22
    ,23)(H,26,27)(H2,16,17,18
    )(H2,20,28,29)/t6-,7+,10+
    ,11+,14+/m0/s1;
    CKTPKDBUYLAONN-LTOLZBHSSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=
    O)N[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]
    3O; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(
    =O)N[CH](CCC(O)=O)C(O)=O)[CH](O)[CH]3O;
    O=C(O)C(CCC(=O)O)NP(=O)(O)OCC1OC(n2cnc3c
    (N)ncnc32)C(O)C1O; c1nc(c2c(n1)n(cn2)C3C
    (C(C(O3)COP(=O)(NC(CCC(=O)O)C(=O)O)O)O)O
    )N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H
    ]([C@H](O3)COP(=O)(N[C@@H](CCC(=O)O)C(=O
    )O)O)O)O)N    		 (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}pentanedioic acid (non-preferred name);
    Glutamyl-5'-O-adenosine phosphoramidate
    45842
    WFV
    CHEMBL4861625    		 1 C24 H23 F3 N6 O2 InChI=1S/C24H23F3N6O2/c25
    -14-4-10(5-17-12(14)6-15(
    26)21(28)32-17)3-11-1-2-2
    4(35)13(11)7-18(20(24)34)
    33-8-16(27)19-22(29)30-9-
    31-23(19)33/h4-6,8-9,11,1
    3,18,20,34-35H,1-3,7H2,(H
    2,28,32)(H2,29,30,31)/t11
    -,13+,18+,20-,24+/m0/s1;
    WPRNOFYKKDCQPH-KFDHBNDTSA-N    		 Nc1nc2cc(C[C@@H]3CC[C@]4(O)[C@@H](O)[C@@
    H](C[C@H]34)n5cc(F)c6c(N)ncnc56)cc(F)c2c
    c1F; c1c(cc(c2c1nc(c(c2)F)N)F)CC3CCC4(C3
    CC(C4O)n5cc(c6c5ncnc6N)F)O; Nc1nc2cc(C[C
    H]3CC[C]4(O)[CH](O)[CH](C[CH]34)n5cc(F)c
    6c(N)ncnc56)cc(F)c2cc1F; n1cnc2c(c1N)c(c
    n2C3CC4C(CCC4(C3O)O)Cc5cc6c(c(c5)F)cc(c(
    n6)N)F)F; c1c(cc(c2c1nc(c(c2)F)N)F)C[C@@
    H]3CC[C@]4([C@@H]3C[C@H]([C@@H]4O)n5cc(c
    6c5ncnc6N)F)O    		 (1S,2R,3aR,4S,6aR)-4-[(2-amino-3,5-difluoroquinolin-7-yl)methyl]-2-(4-amino-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydropentalene-1,6a(1H)-diol
    45843
    WFW    		 1 C24 H26 N8 O5 InChI=1S/C24H26N8O5/c1-24
    (2,31-23(36)37-12-14-6-4-
    3-5-7-14)22-29-16(17(33)2
    1(35)30-22)20(34)26-9-11-
    32-10-8-15-18(25)27-13-28
    -19(15)32/h3-8,10,13,33H,
    9,11-12H2,1-2H3,(H,26,34)
    (H,31,36)(H2,25,27,28)(H,
    29,30,35);
    NCRFYYQIIFPHLD-UHFFFAOYSA-N    		 CC(C)(C1=NC(=O)C(=C(N1)C(=O)NCCn2ccc3c2n
    cnc3N)O)NC(=O)OCc4ccccc4; CC(C)(NC(=O)OC
    c1ccccc1)C2=NC(=O)C(=C(N2)C(=O)NCCn3ccc4
    c(N)ncnc34)O; O=C(OCc1ccccc1)NC(C)(C)C1=
    NC(=O)C(O)=C(N1)C(=O)NCCn1ccc2c(N)ncnc21    		 benzyl [2-(6-{[2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamoyl}-5-hydroxy-4-oxo-1,4-dihydropyrimidin-2-yl)propan-2-yl]carbamate
    45844
    WFX
    CHEMBL5745726    		 1 C20 H19 F2 N3 O5 S InChI=1S/C20H19F2N3O5S/c2
    1-20(22)5-3-11-13(7-20)31
    -18(14(11)17-23-15(25-30-
    17)9-1-2-9)24-16(26)10-4-
    6-29-8-12(10)19(27)28/h9H
    ,1-8H2,(H,24,26)(H,27,28);
    LVHQJWJYCWGAMI-UHFFFAOYSA-N    		 C1CC(Cc2c1c(c(s2)NC(=O)C3=C(COCC3)C(=O)O
    )c4nc(no4)C5CC5)(F)F; O=C(O)C=1COCCC=1C(
    =O)Nc1sc2CC(F)(F)CCc2c1c1nc(no1)C1CC1; O
    C(=O)C1=C(CCOC1)C(=O)Nc2sc3CC(F)(F)CCc3c
    2c4onc(n4)C5CC5    		 4-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-5,6-dihydro-2H-pyran-3-carboxylic acid
    45845
    WFY
    CHEMBL4778578    		 1 C15 H18 Cl F N4 O InChI=1S/C15H18ClFN4O/c1-
    8-6-21(9(2)15(17)3-4-19-7
    -15)14-12(8)10(16)5-11(20
    -14)13(18)22/h5-6,9,19H,3
    -4,7H2,1-2H3,(H2,18,22)/t
    9-,15-/m0/s1;
    HDYFVAJZXGMYBL-VFZGTOFNSA-N    		 Cc1cn(c2c1c(cc(n2)C(=O)N)Cl)C(C)C3(CCNC3
    )F; C[CH](n1cc(C)c2c(Cl)cc(nc12)C(N)=O)[
    C]3(F)CCNC3; Clc1cc(C(=O)N)nc2c1c(C)cn2C
    (C)C3(CNCC3)F; Cc1cn(c2c1c(cc(n2)C(=O)N)
    Cl)[C@@H](C)[C@@]3(CCNC3)F; C[C@H](n1cc(
    C)c2c(Cl)cc(nc12)C(N)=O)[C@]3(F)CCNC3    		 4-chloro-1-{(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl}-3-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
    45846
    WFZ    		 0 C16 H12 N4 O4 S2 InChI=1S/C16H12N4O4S2/c1-
    7(17)13-19-10(5-25-13)12-
    8(15(21)22)3-4-9(18-12)14
    -20-11(6-26-14)16(23)24-2
    /h3-6H,1,17H2,2H3,(H,21,2
    2);
    FUUBBTGWWUXAJF-UHFFFAOYSA-N    		 COC(=O)c1csc(n1)c2ccc(c(n2)c3csc(n3)C(=C
    )N)C(=O)O; COC(=O)c1csc(n1)c2ccc(C(O)=O)
    c(n2)c3csc(n3)C(N)=C    		 2-[2-(1-azanylethenyl)-1,3-thiazol-4-yl]-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)pyridine-3-carboxylic acid
    45847
    WG0
    CHEMBL4787328
    ZINC000114744785    		 0 C19 H17 Cl N4 O2 S InChI=1S/C19H17ClN4O2S/c1
    -9-10(2)27-19-16(9)17(12-
    4-6-13(20)7-5-12)21-14(8-
    15(25)26)18-23-22-11(3)24
    (18)19/h4-7,14H,8H2,1-3H3
    ,(H,25,26)/t14-/m0/s1;
    LJOSBOOJFIRCSO-AWEZNQCLSA-N    		 Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)O)c4c
    cc(cc4)Cl)C; O=C(O)CC1N=C(c2ccc(Cl)cc2)c
    2c(C)c(C)sc2n2c(C)nnc21; Cc1sc2n3c(C)nnc
    3[C@H](CC(O)=O)N=C(c4ccc(Cl)cc4)c2c1C; C
    c1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)O)
    c4ccc(cc4)Cl)C; Cc1sc2n3c(C)nnc3[CH](CC(
    O)=O)N=C(c4ccc(Cl)cc4)c2c1C    		 [(6S,10P)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid
    45848
    WG1
    CHEMBL4446357
    DB18967    		 1 C20 H27 F2 N5 O4 S InChI=1S/C20H27F2N5O4S/c1
    -20(29)7-3-4-15(20)27-17-
    12(10-14(16(21)22)18(27)2
    8)11-23-19(25-17)24-13-5-
    8-26(9-6-13)32(2,30)31/h1
    0-11,13,15-16,29H,3-9H2,1
    -2H3,(H,23,24,25)/t15-,20
    -/m1/s1;
    QIEKHLDZKRQLLN-FOIQADDNSA-N    		 CC1(CCCC1N2c3c(cnc(n3)NC4CCN(CC4)S(=O)(=
    O)C)C=C(C2=O)C(F)F)O; C[C]1(O)CCC[CH]1N2
    C(=O)C(=Cc3cnc(NC4CCN(CC4)[S](C)(=O)=O)n
    c23)C(F)F; C[C@]1(CCC[C@H]1N2c3c(cnc(n3)
    NC4CCN(CC4)S(=O)(=O)C)C=C(C2=O)C(F)F)O;
    C[C@@]1(O)CCC[C@H]1N2C(=O)C(=Cc3cnc(NC4C
    CN(CC4)[S](C)(=O)=O)nc23)C(F)F; c2nc(NC1
    CCN(CC1)S(C)(=O)=O)nc3c2C=C(C(N3C4CCCC4(
    C)O)=O)C(F)F    		 6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
    45849
    WG3    		 1 C18 H17 N3 O4 InChI=1S/C18H17N3O4/c22-1
    6(11-5-3-6-12(11)18(23)24
    )19-14-7-2-1-4-13(14)17-2
    0-15(21-25-17)10-8-9-10/h
    1-2,4,7,10H,3,5-6,8-9H2,(
    H,19,22)(H,23,24);
    TZPBRECIFDSTLA-UHFFFAOYSA-N    		 c1ccc(c(c1)c2nc(no2)C3CC3)NC(=O)C4=C(CCC
    4)C(=O)O; O=C(O)C=1CCCC=1C(=O)Nc1ccccc1c
    1nc(no1)C1CC1; OC(=O)C1=C(CCC1)C(=O)Nc2c
    cccc2c3onc(n3)C4CC4    		 2-{[(2M)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
    45850
    WG4    		 8 C20 H25 N7 O S InChI=1S/C20H25N7OS/c1-14
    -9-17(24-18-21-5-8-27(14)
    18)26-7-4-20(13-26)3-6-25
    (12-20)11-16-10-22-19(29-
    16)23-15(2)28/h5,8-10H,3-
    4,6-7,11-13H2,1-2H3,(H,22
    ,23,28)/t20-/m0/s1;
    RJDUUKXZMXIWIE-FQEVSTJZSA-N    		 Cc1cc(nc2n1ccn2)N3CC[C@@]4(C3)CCN(C4)Cc5
    cnc(s5)NC(=O)C; CC(=O)Nc1sc(cn1)CN5CCC2(
    CN(CC2)c4cc(C)n3ccnc3n4)C5; CC(=O)Nc1sc(
    CN2CC[C@]3(CCN(C3)c4cc(C)n5ccnc5n4)C2)cn
    1; CC(=O)Nc1sc(CN2CC[C]3(CCN(C3)c4cc(C)n
    5ccnc5n4)C2)cn1; Cc1cc(nc2n1ccn2)N3CCC4(
    C3)CCN(C4)Cc5cnc(s5)NC(=O)C    		 N-(5-{[(5S)-7-(5-methylimidazo[1,2-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide
    45851
    WG5
    CHEMBL461939
    ZINC000000966859    		 2 C18 H10 F3 N O3 S2 InChI=1S/C18H10F3NO3S2/c1
    9-18(20,21)12-2-1-3-13(9-
    12)22-15(23)14(27-17(22)2
    6)8-10-4-6-11(7-5-10)16(2
    4)25/h1-9H,(H,24,25)/b14-
    8-;
    JIMHYXZZCWVCMI-ZSOIEALJSA-N    		 c1cc(cc(c1)N2C(=O)C(=Cc3ccc(cc3)C(=O)O)S
    C2=S)C(F)(F)F; c1cc(cc(c1)N2C(=O)/C(=C/c
    3ccc(cc3)C(=O)O)/SC2=S)C(F)(F)F; OC(=O)c
    1ccc(cc1)C=C2SC(=S)N(C2=O)c3cccc(c3)C(F)
    (F)F; OC(=O)c1ccc(cc1)\C=C\2SC(=S)N(C\2=
    O)c3cccc(c3)C(F)(F)F; S=C1S\C(=C/c2ccc(c
    c2)C(=O)O)C(=O)N1c1cccc(c1)C(F)(F)F    		 4-[(Z)-{(3M)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene}methyl]benzoic acid
    45852
    WG6
    CHEMBL1259059
    DB08934
    ZINC000100074252    		 2 C22 H29 F N3 O9 P InChI=1S/C22H29FN3O9P/c1-
    13(2)33-19(29)14(3)25-36(
    31,35-15-8-6-5-7-9-15)32-
    12-16-18(28)22(4,23)20(34
    -16)26-11-10-17(27)24-21(
    26)30/h5-11,13-14,16,18,2
    0,28H,12H2,1-4H3,(H,25,31
    )(H,24,27,30)/t14-,16+,18
    +,20+,22+,36-/m0/s1;
    TTZHDVOVKQGIBA-IQWMDFIBSA-N    		 C[C@@H](C(=O)OC(C)C)N[P@](=O)(OC[C@@H]1[
    C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O)(C)
    F)O)Oc3ccccc3; CC(C)OC(=O)C(C)NP(=O)(OCC
    1C(C(C(O1)N2C=CC(=O)NC2=O)(C)F)O)Oc3cccc
    c3; CC(C)OC(=O)[CH](C)N[P](=O)(OC[CH]1O[
    CH](N2C=CC(=O)NC2=O)[C](C)(F)[CH]1O)Oc3c
    cccc3; CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C
    @H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C
    @@H]1O)Oc3ccccc3; CC(C)OC(=O)C(C)NP(=O)(
    Oc1ccccc1)OCC1OC(N2C=CC(=O)NC2=O)C(C)(F)
    C1O    		 Sofosbuvir
    45853
    WG7
    CHEMBL2414703
    ZINC000096282369    		 1 C10 H15 N4 O4 P InChI=1S/C10H15N4O4P/c15-
    10-9-8(13-6-14-10)7(5-12-
    9)4-11-2-1-3-19(16,17)18/
    h5-6,11-12H,1-4H2,(H,13,1
    4,15)(H2,16,17,18);
    BYPYXSLOGVUHEY-UHFFFAOYSA-N    		 C(CCNCc2cnc1C(NC=Nc12)=O)P(O)(O)=O; c1c(
    c2c([nH]1)C(=O)NC=N2)CNCCCP(=O)(O)O; O[P
    ](O)(=O)CCCNCc1c[nH]c2C(=O)NC=Nc12    		 (3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}propyl)phosphonic acid
    45854
    WG8
    CHEMBL3427183
    ZINC000263620855    		 2 C13 H10 N2 O3 S InChI=1S/C13H10N2O3S/c16-
    10-3-1-2-7-4-5-8(14-11(7)
    10)12-15-9(6-19-12)13(17)
    18/h1-5,9,16H,6H2,(H,17,1
    8)/t9-/m1/s1;
    ORCRDPGEVSKAFA-SECBINFHSA-N    		 OC(=O)[C@H]1CSC(=N1)c2ccc3cccc(O)c3n2; c
    1cc2ccc(nc2c(c1)O)C3=NC(CS3)C(=O)O; c1cc
    2ccc(nc2c(c1)O)C3=N[C@H](CS3)C(=O)O; O=C
    (O)C1N=C(SC1)c2nc3c(cc2)cccc3O; OC(=O)[C
    H]1CSC(=N1)c2ccc3cccc(O)c3n2    		 (4S)-2-(8-hydroxyquinolin-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
    45855
    WGA
    ZINC000279562157    		 0 C11 H15 F N2 O InChI=1S/C11H15FN2O/c1-11
    (2)7-14(6-9(11)15)10-8(12
    )4-3-5-13-10/h3-5,9,15H,6
    -7H2,1-2H3/t9-/m1/s1;
    UEGVWHVSUHDHHI-SECBINFHSA-N    		 CC1(C)CN(C[C@H]1O)c2ncccc2F; c2ccnc(N1CC
    (C(C)(C1)C)O)c2F; CC1(CN(CC1O)c2c(cccn2)
    F)C; CC1(CN(C[C@H]1O)c2c(cccn2)F)C; CC1(
    C)CN(C[CH]1O)c2ncccc2F    		 (3S)-1-(3-fluoropyridin-2-yl)-4,4-dimethylpyrrolidin-3-ol
    45856
    WGB    		 0 C10 H13 N2 O4 InChI=1S/C10H13N2O4/c1-11
    -9(10(13)14)6-7-2-4-8(5-3
    -7)12(15)16/h2-5,9,11H,6H
    2,1H3,(H,13,14)(H,15,16)/
    q-1/t9-/m0/s1;
    WJFGDHYNMQDFBH-VIFPVBQESA-N    		 CNC(Cc1ccc(cc1)[N-](=O)O)C(=O)O; CN[CH](
    Cc1ccc(cc1)[N-](O)=O)C(O)=O; CN[C@@H](Cc
    1ccc(cc1)[N-](O)=O)C(O)=O; CN[C@@H](Cc1c
    cc(cc1)[N-](=O)O)C(=O)O    		 (2~{S})-2-(methylamino)-3-[4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]propanoic acid
    45857
    WGD
    ZINC000238856200    		 5 C10 H16 F N3 S InChI=1S/C10H16FN3S/c1-7-
    13-9(6-15-7)5-14-4-8(11)2
    -10(14)3-12/h6,8,10H,2-5,
    12H2,1H3/t8-,10-/m0/s1;
    VIPXLPYFNQHHKS-WPRPVWTQSA-N    		 n1c(C)scc1CN2CC(F)CC2CN; Cc1nc(cs1)CN2CC
    (CC2CN)F; Cc1scc(CN2C[CH](F)C[CH]2CN)n1;
    Cc1scc(CN2C[C@@H](F)C[C@H]2CN)n1; Cc1nc
    (cs1)CN2C[C@H](C[C@H]2CN)F    		 1-{(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl}methanamine
    45858
    WGE    		 1 C24 H33 N3 O5 InChI=1S/C24H33N3O5/c28-1
    4-19(12-18-8-11-25-21(18)
    29)26-22(30)20-13-24(9-4-
    5-10-24)16-27(20)23(31)32
    -15-17-6-2-1-3-7-17/h1-3,
    6-7,18-20,28H,4-5,8-16H2,
    (H,25,29)(H,26,30)/t18-,1
    9-,20-/m0/s1;
    UPLVOZIJJKLXEQ-UFYCRDLUSA-N    		 c1ccc(cc1)COC(=O)N2CC3(CCCC3)C[C@H]2C(=O
    )N[C@@H](C[C@@H]4CCNC4=O)CO; OC[CH](C[CH
    ]1CCNC1=O)NC(=O)[CH]2CC3(CCCC3)CN2C(=O)O
    Cc4ccccc4; OC[C@H](C[C@@H]1CCNC1=O)NC(=O
    )[C@@H]2CC3(CCCC3)CN2C(=O)OCc4ccccc4; O=
    C1NCCC1CC(CO)NC(=O)C1CC2(CCCC2)CN1C(=O)O
    Cc1ccccc1; c1ccc(cc1)COC(=O)N2CC3(CCCC3)
    CC2C(=O)NC(CC4CCNC4=O)CO    		 benzyl (3S)-3-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-2-azaspiro[4.4]nonane-2-carboxylate
    45859
    WGF    		 3 C26 H29 F2 N7 O3 InChI=1S/C26H29F2N7O3/c1-
    4-21(36)33-11-15(9-16(33)
    12-38-3)35-26(30-2)22(25(
    29)37)19(32-35)8-7-17-18(
    27)10-20-24(23(17)28)31-1
    3-34(20)14-5-6-14/h10,13-
    16,30H,4-6,9,11-12H2,1-3H
    3,(H2,29,37)/t15-,16+/m0/
    s1;
    RRMTYWXBLAOFBY-JKSUJKDBSA-N    		 CCC(=O)N1C[C@H](C[C@@H]1COC)n2c(c(c(n2)C
    #Cc3c(cc4c(c3F)ncn4C5CC5)F)C(=O)N)NC; CC
    C(=O)N1CC(CC1COC)n1nc(C#Cc2c(F)cc3n(cnc3
    c2F)C2CC2)c(c1NC)C(N)=O; CCC(=O)N1C[CH](
    C[CH]1COC)n2nc(C#Cc3c(F)cc4n(cnc4c3F)C5C
    C5)c(C(N)=O)c2NC; CCC(=O)N1C[C@H](C[C@@H
    ]1COC)n2nc(C#Cc3c(F)cc4n(cnc4c3F)C5CC5)c
    (C(N)=O)c2NC; CCC(=O)N1CC(CC1COC)n2c(c(c
    (n2)C#Cc3c(cc4c(c3F)ncn4C5CC5)F)C(=O)N)N
    C    		 3-[(1-cyclopropyl-4,6-difluoro-1H-benzimidazol-5-yl)ethynyl]-1-[(3R,5R)-5-(methoxymethyl)-1-propanoylpyrrolidin-3-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide;
    KIN-3248
    45860
    WGG
    CHEMBL3337869    		 2 C17 H15 N3 O3 InChI=1S/C17H15N3O3/c1-23
    -12-6-4-5-11(9-12)10-18-1
    7(22)15-19-14-8-3-2-7-13(
    14)16(21)20-15/h2-9H,10H2
    ,1H3,(H,18,22)(H,19,20,21
    );
    AARSEFXVCWMMKV-UHFFFAOYSA-N    		 COc1cccc(CNC(=O)C2=Nc3ccccc3C(=O)N2)c1;
    COc1cccc(c1)CNC(=O)C2=Nc3ccccc3C(=O)N2;
    O=C(C2=Nc1c(cccc1)C(=O)N2)NCc3cccc(OC)c3    		 N-(3-methoxybenzyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide
    45861
    WGH
    CHEMBL5570396    		 2 C17 H11 I3 O3 InChI=1S/C17H11I3O3/c1-2-
    12-15(14-9(18)4-3-5-13(14
    )23-12)16(21)8-6-10(19)17
    (22)11(20)7-8/h3-7,22H,2H
    2,1H3;
    CIPAOTDUDSOTHT-UHFFFAOYSA-N    		 CCc1oc2cccc(I)c2c1C(=O)c3cc(I)c(O)c(I)c3
    ; CCc1c(c2c(o1)cccc2I)C(=O)c3cc(c(c(c3)I
    )O)I    		 [3,5-bis(iodanyl)-4-oxidanyl-phenyl]-(2-ethyl-4-iodanyl-1-benzofuran-3-yl)methanone
    45862
    WGI    		 1 C25 H35 N3 O5 InChI=1S/C25H35N3O5/c29-1
    5-20(13-19-9-12-26-22(19)
    30)27-23(31)21-14-25(10-5
    -2-6-11-25)17-28(21)24(32
    )33-16-18-7-3-1-4-8-18/h1
    ,3-4,7-8,19-21,29H,2,5-6,
    9-17H2,(H,26,30)(H,27,31)
    /t19-,20-,21-/m0/s1;
    FJAFSQQJWASIET-ACRUOGEOSA-N    		 O=C1NCCC1CC(CO)NC(=O)C1CC2(CCCCC2)CN1C(=
    O)OCc1ccccc1; c1ccc(cc1)COC(=O)N2CC3(CCC
    CC3)CC2C(=O)NC(CC4CCNC4=O)CO; OC[CH](C[C
    H]1CCNC1=O)NC(=O)[CH]2CC3(CCCCC3)CN2C(=O
    )OCc4ccccc4; OC[C@H](C[C@@H]1CCNC1=O)NC(
    =O)[C@@H]2CC3(CCCCC3)CN2C(=O)OCc4ccccc4;
    c1ccc(cc1)COC(=O)N2CC3(CCCCC3)C[C@H]2C(
    =O)N[C@@H](C[C@@H]4CCNC4=O)CO    		 benzyl (3S)-3-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-2-azaspiro[4.5]decane-2-carboxylate
    45863
    WGJ
    CHEMBL5573622    		 2 C17 H10 Cl2 I2 O3 InChI=1S/C17H10Cl2I2O3/c1
    -2-12-14(13-8(18)3-4-9(19
    )17(13)24-12)15(22)7-5-10
    (20)16(23)11(21)6-7/h3-6,
    23H,2H2,1H3;
    IRLOWOFOTVYBRR-UHFFFAOYSA-N    		 CCc1oc2c(Cl)ccc(Cl)c2c1C(=O)c3cc(I)c(O)c
    (I)c3; CCc1c(c2c(ccc(c2o1)Cl)Cl)C(=O)c3c
    c(c(c(c3)I)O)I    		 [4,7-bis(chloranyl)-2-ethyl-1-benzofuran-3-yl]-[3,5-bis(iodanyl)-4-oxidanyl-phenyl]methanone
    45864
    WGK
    ZINC000016671363    		 1 C20 H26 N2 O4 InChI=1S/C20H26N2O4/c1-5-
    26-20(23)14-6-8-22(9-7-14
    )18-10-13(2)19-16(21-18)1
    1-15(24-3)12-17(19)25-4/h
    10-12,14H,5-9H2,1-4H3;
    QMSAXOQPCCJWDP-UHFFFAOYSA-N    		 CCOC(=O)C1CCN(CC1)c2cc(c3c(n2)cc(cc3OC)O
    C)C; O=C(OCC)C1CCN(CC1)c1nc2cc(OC)cc(OC)
    c2c(C)c1; CCOC(=O)C1CCN(CC1)c2cc(C)c3c(O
    C)cc(OC)cc3n2    		 ethyl 1-(5,7-dimethoxy-4-methylquinolin-2-yl)piperidine-4-carboxylate
    45865
    WGL    		 2 C12 H18 N2 O2 S InChI=1S/C12H18N2O2S/c1-2
    -17-12-13-10(15)8-11(16)1
    4(12)9-6-4-3-5-7-9/h9H,2-
    8H2,1H3;
    NOSDCGFVVOLULR-UHFFFAOYSA-N    		 CCSC1=NC(=O)CC(=O)N1C2CCCCC2; CCSC1=NC(=
    O)CC(=O)N1C1CCCCC1    		 1-cyclohexyl-2-(ethylsulfanyl)pyrimidine-4,6(1H,5H)-dione
    45866
    WGM
    ZINC000279562157    		 2 C11 H15 F N2 O InChI=1S/C11H15FN2O/c1-11
    (2)7-14(6-9(11)15)10-8(12
    )4-3-5-13-10/h3-5,9,15H,6
    -7H2,1-2H3/t9-/m1/s1;
    UEGVWHVSUHDHHI-SECBINFHSA-N    		 CC1(CN(C[C@@H]1O)c2c(cccn2)F)C; CC1(CN(C
    C1O)c2c(cccn2)F)C; n1cccc(c1N2CC(O)C(C)(
    C2)C)F; CC1(C)CN(C[CH]1O)c2ncccc2F; CC1(
    C)CN(C[C@@H]1O)c2ncccc2F    		 (3S)-1-(3-fluoropyridin-2-yl)-4,4-dimethylpyrrolidin-3-ol
    45867
    WGN    		 1 C17 H34 O2 S InChI=1S/C17H34O2S/c1-4-5
    -6-7-8-9-10-11-12-13-14-2
    0-16(3)15(2)17(18)19/h15-
    16H,4-14H2,1-3H3,(H,18,19
    )/t15-,16-/m1/s1;
    YKCSGXHNGYGGRC-HZPDHXFCSA-N    		 CCCCCCCCCCCCSC(C)C(C)C(=O)O; CCCCCCCCCCC
    CS[CH](C)[CH](C)C(O)=O; CCCCCCCCCCCCS[C@
    H](C)[C@@H](C)C(=O)O; CCCCCCCCCCCCS[C@H]
    (C)[C@@H](C)C(O)=O    		 (2S,3R)-3-dodecylsulfanyl-2-methyl-butanoic acid
    45868
    WGO    		 2 C24 H36 F N3 O9 S InChI=1S/C24H36FN3O9S/c1-
    14(2)11-18(28-23(32)36-13
    -24(3,4)37-17-7-5-16(25)6
    -8-17)21(30)27-19(22(31)3
    8(33,34)35)12-15-9-10-26-
    20(15)29/h5-8,14-15,18-19
    ,22,31H,9-13H2,1-4H3,(H,2
    6,29)(H,27,30)(H,28,32)(H
    ,33,34,35)/t15-,18-,19-,2
    2+/m0/s1;
    QTWROJFQZPJPGQ-SXTKRDDTSA-N    		 CC(C)CC(NC(=O)OCC(C)(C)Oc1ccc(F)cc1)C(=O
    )NC(CC1CCNC1=O)C(O)S(=O)(=O)O; CC(C)C[CH
    ](NC(=O)OCC(C)(C)Oc1ccc(F)cc1)C(=O)N[CH]
    (C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O; CC(C
    )C[C@H](NC(=O)OCC(C)(C)Oc1ccc(F)cc1)C(=O
    )N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(
    =O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(
    =O)(=O)O)NC(=O)OCC(C)(C)Oc2ccc(cc2)F; CC
    (C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)
    [C@H](O)S(=O)(=O)O)NC(=O)OCC(C)(C)Oc2ccc
    (cc2)F    		 N~2~-{[2-(4-fluorophenoxy)-2-methylpropoxy]carbonyl}-N-{(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide
    45869
    WGP
    ZINC000003634729    		 2 C10 H14 N2 O InChI=1S/C10H14N2O/c1-12(
    2)10(13)8-11-9-6-4-3-5-7-
    9/h3-7,11H,8H2,1-2H3;
    MLCBUWNEWJFXJX-UHFFFAOYSA-N    		 N(CC(N(C)C)=O)c1ccccc1; CN(C)C(=O)CNc1cc
    ccc1    		 N,N-dimethyl-N~2~-phenylglycinamide
    45870
    WGQ
    CHEMBL1531249
    ZINC000018254737    		 1 C11 H10 Cl N3 S InChI=1S/C11H10ClN3S/c1-2
    -6-15-10(13-14-11(15)16)8
    -4-3-5-9(12)7-8/h2-5,7H,1
    ,6H2,(H,14,16);
    WPVJPFLNVCGFQS-UHFFFAOYSA-N    		 Clc1cccc(c1)C2=NNC(=S)N2CC=C; C=CCN1C(=N
    NC1=S)c2cccc(c2)Cl; Clc1cccc(c1)C1=NNC(=
    S)N1CC=C    		 (5P)-5-(3-chlorophenyl)-4-(prop-2-en-1-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
    45871
    WGR
    ZINC000168845608    		 1 C47 H75 N5 O8 InChI=1S/C47H75N5O8/c1-4-
    5-6-7-8-9-10-11-12-13-14-
    15-16-17-18-19-20-31-41(5
    4)48-32-25-24-29-39(45(57
    )60-36(2)34-42(55)50-38-2
    8-23-26-33-49-43(38)56)51
    -46(58)47(3)35-59-44(52-4
    7)37-27-21-22-30-40(37)53
    /h20-22,27,30-31,36,38-39
    ,53H,4-19,23-26,28-29,32-
    35H2,1-3H3,(H,48,54)(H,49
    ,56)(H,50,55)(H,51,58)/b3
    1-20-/t36-,38+,39+,47+/m1
    /s1;
    JLBSVDZUWJLOCF-ZLKQSCCRSA-N    		 CCCCCCCCCCCCCCCCCC=CC(=O)NCCCCC(C(=O)OC(
    C)CC(=O)NC1CCCCNC1=O)NC(=O)C2(COC(=N2)c3
    ccccc3O)C; CCCCCCCCCCCCCCCCC\C=C/C(=O)NC
    CCC[C@H](NC(=O)[C@]1(C)COC(=N1)c2ccccc2O
    )C(=O)O[C@H](C)CC(=O)N[C@H]3CCCCNC3=O; O
    =C(NC(CCCCNC(=O)/C=C\CCCCCCCCCCCCCCCCC)C
    (=O)OC(C)CC(=O)NC1CCCCNC1=O)C1(C)N=C(OC1
    )c1ccccc1O; CCCCCCCCCCCCCCCCCC=CC(=O)NCC
    CC[CH](NC(=O)[C]1(C)COC(=N1)c2ccccc2O)C(
    =O)O[CH](C)CC(=O)N[CH]3CCCCNC3=O; CCCCCC
    CCCCCCCCCCC/C=C\C(=O)NCCCC[C@@H](C(=O)O[
    C@H](C)CC(=O)N[C@H]1CCCCNC1=O)NC(=O)[C@@
    ]2(COC(=N2)c3ccccc3O)C    		 dideoxymycobactin-838;
    (2R)-4-oxo-4-{[(3S)-2-oxoazepan-3-yl]amino}butan-2-yl N~2~-[(4S)-2-(2-hydroxyphenyl)-4-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]-N~6~-[(2Z)-icos-2-enoyl]-L-lysinate
    45872
    WGS
    ZINC000082545061    		 1 C11 H15 F N2 O InChI=1S/C11H15FN2O/c12-1
    0-2-1-5-13-11(10)14-8-9-3
    -6-15-7-4-9/h1-2,5,9H,3-4
    ,6-8H2,(H,13,14);
    RDLLIXJKRKAZRZ-UHFFFAOYSA-N    		 c1cc(c(nc1)NCC2CCOCC2)F; Fc1cccnc1NCC2CC
    OCC2; N(c1c(F)cccn1)CC2CCOCC2    		 3-fluoro-N-[(oxan-4-yl)methyl]pyridin-2-amine
    45873
    WGT
    CHEMBL1555771
    ZINC000000117483    		 1 C11 H11 N O2 S2 InChI=1S/C11H11NO2S2/c1-2
    -14-11(13)9-7(6-16-10(9)1
    2)8-4-3-5-15-8/h3-6H,2,12
    H2,1H3;
    AKFDBWIUWIWHRK-UHFFFAOYSA-N    		 CCOC(=O)c1c(csc1N)c2cccs2; CCOC(=O)c1c(N
    )scc1c2sccc2; CCOC(=O)c1c(csc1N)c2sccc2    		 ethyl 5'-amino[2,3'-bithiophene]-4'-carboxylate
    45874
    WGU    		 2 C24 H36 F N3 O9 S InChI=1S/C24H36FN3O9S/c1-
    14(2)11-18(28-23(32)36-13
    -24(3,4)37-17-7-5-16(25)6
    -8-17)21(30)27-19(22(31)3
    8(33,34)35)12-15-9-10-26-
    20(15)29/h5-8,14-15,18-19
    ,22,31H,9-13H2,1-4H3,(H,2
    6,29)(H,27,30)(H,28,32)(H
    ,33,34,35)/t15-,18-,19-,2
    2-/m0/s1;
    QTWROJFQZPJPGQ-BCSOYYNPSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)[C@@H](O)S(=O)(=O)O)NC(=O)OCC(C)(C)Oc2
    ccc(cc2)F; CC(C)CC(NC(=O)OCC(C)(C)Oc1ccc
    (F)cc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
    ; CC(C)C[CH](NC(=O)OCC(C)(C)Oc1ccc(F)cc1
    )C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(
    =O)=O; CC(C)C[C@H](NC(=O)OCC(C)(C)Oc1ccc
    (F)cc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@
    H](O)[S](O)(=O)=O; CC(C)CC(C(=O)NC(CC1CC
    NC1=O)C(O)S(=O)(=O)O)NC(=O)OCC(C)(C)Oc2c
    cc(cc2)F    		 (1S,2S)-2-[(N-{[2-(4-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    45875
    WGV
    CHEMBL1907130
    ZINC000001240297    		 1 C14 H17 N InChI=1S/C14H17N/c1-3-8-1
    4(9-4-1)10-7-13-15-11-5-2
    -6-12-15/h1,3-4,8-9H,2,5-
    6,11-13H2;
    PJMAQEATSLLDCR-UHFFFAOYSA-N    		 c1ccccc1C#CCN2CCCCC2; c1ccc(cc1)C#CCN2CC
    CCC2; C1CCN(CC1)CC#Cc2ccccc2    		 1-(3-phenylprop-2-yn-1-yl)piperidine
    45876
    WGW    		 1 C12 H9 Cl2 N3 O3 InChI=1S/C12H9Cl2N3O3/c13
    -6-1-2-9(8(14)3-6)16-10(1
    8)4-7-5-11(19)17-12(20)15
    -7/h1-3H,4-5H2,(H,16,18)(
    H,17,19,20);
    XZSIDAGQLQFSBS-UHFFFAOYSA-N    		 c1cc(c(cc1Cl)Cl)NC(=O)CC2=NC(=O)NC(=O)C2
    ; Clc1ccc(NC(=O)CC2=NC(=O)NC(=O)C2)c(Cl)
    c1; O=C1N=C(CC(=O)Nc2ccc(Cl)cc2Cl)CC(=O)
    N1    		 N-(2,4-dichlorophenyl)-2-(2,6-dioxo-1,2,5,6-tetrahydropyrimidin-4-yl)acetamide
    45877
    WGX
    CHEMBL4282532
    ZINC000015734341    		 2 C25 H30 N4 O4 S InChI=1S/C25H30N4O4S/c1-2
    7-22-15-20(26-34(32,33)19
    -11-10-17-8-4-5-9-18(17)1
    4-19)21(29-12-6-3-7-13-29
    )16-23(22)28(2)25(31)24(2
    7)30/h10-11,14-16,26H,3-9
    ,12-13H2,1-2H3;
    CUHWZFQJNZKBNU-UHFFFAOYSA-N    		 CN1C(=O)C(=O)N(C)c2cc(N3CCCCC3)c(N[S](=O
    )(=O)c4ccc5CCCCc5c4)cc12; CN1c2cc(c(cc2N
    (C(=O)C1=O)C)N3CCCCC3)NS(=O)(=O)c4ccc5c(
    c4)CCCC5    		 ~{N}-[1,4-dimethyl-2,3-bis(oxidanylidene)-7-piperidin-1-yl-quinoxalin-6-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
    45878
    WGY
    CHEMBL278395
    ZINC000000381801    		 3 C9 H12 N2 O3 S InChI=1S/C9H12N2O3S/c1-2-
    9(12)11-7-3-5-8(6-4-7)15(
    10,13)14/h3-6H,2H2,1H3,(H
    ,11,12)(H2,10,13,14);
    KEFCIQSZJXXOLO-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc(cc1)S(=O)(=O)N; CCC(=O)Nc1
    ccc(cc1)[S](N)(=O)=O; NS(c1ccc(cc1)NC(=O
    )CC)(=O)=O    		 N-(4-sulfamoylphenyl)propanamide
    45879
    WGZ
    CHEMBL1615278
    ZINC000059716256    		 1 C27 H27 F3 N4 O3 S InChI=1S/C27H27F3N4O3S/c1
    -16(19-5-3-4-6-20(19)27(2
    8,29)30)36-23-14-24(38-25
    (23)26(31)35)34-15-32-21-
    8-7-18(13-22(21)34)37-17-
    9-11-33(2)12-10-17/h3-8,1
    3-17H,9-12H2,1-2H3,(H2,31
    ,35)/t16-/m1/s1;
    SWIVJTVGOIXUKC-MRXNPFEDSA-N    		 CC(c1ccccc1C(F)(F)F)Oc2cc(sc2C(=O)N)n3cn
    c4c3cc(cc4)OC5CCN(CC5)C; C[CH](Oc1cc(sc1
    C(N)=O)n2cnc3ccc(OC4CCN(C)CC4)cc23)c5ccc
    cc5C(F)(F)F; FC(F)(F)c1ccccc1C(Oc5c(sc(n
    4cnc3ccc(OC2CCN(C)CC2)cc34)c5)C(=O)N)C;
    C[C@H](c1ccccc1C(F)(F)F)Oc2cc(sc2C(=O)N)
    n3cnc4c3cc(cc4)OC5CCN(CC5)C; C[C@@H](Oc1
    cc(sc1C(N)=O)n2cnc3ccc(OC4CCN(C)CC4)cc23
    )c5ccccc5C(F)(F)F    		 5-{6-[(1-METHYLPIPERIDIN-4-YL)OXY]-1H-BENZIMIDAZOL-1-YL}-3-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}THIOPHENE-2-CARBOXAMIDE
    45880
    WH0    		 2 C17 H10 F2 I2 O3 InChI=1S/C17H10F2I2O3/c1-
    2-12-14(13-8(18)3-4-9(19)
    17(13)24-12)15(22)7-5-10(
    20)16(23)11(21)6-7/h3-6,2
    3H,2H2,1H3;
    FBPUWOHFAQANOC-UHFFFAOYSA-N    		 CCc1c(c2c(ccc(c2o1)F)F)C(=O)c3cc(c(c(c3)
    I)O)I; CCc1oc2c(F)ccc(F)c2c1C(=O)c3cc(I)
    c(O)c(I)c3    		 [3,5-bis(iodanyl)-4-oxidanyl-phenyl]-[2-ethyl-4,7-bis(fluoranyl)-1-benzofuran-3-yl]methanone
    45881
    WH1
    ZINC000000859193    		 2 C15 H16 N2 O InChI=1S/C15H16N2O/c1-17(
    12-10-14-9-5-6-11-16-14)1
    5(18)13-7-3-2-4-8-13/h2-9
    ,11H,10,12H2,1H3;
    ODNBJUNZVHSOQB-UHFFFAOYSA-N    		 CN(CCc1ccccn1)C(=O)c2ccccc2; n1c(cccc1)C
    CN(C(=O)c2ccccc2)C    		 N-methyl-N-[2-(pyridin-2-yl)ethyl]benzamide
    45882
    WH2
    CHEMBL2443262
    DB14881
    ZINC000096940334    		 1 C22 H30 N2 O2 S InChI=1S/C22H30N2O2S/c1-2
    5-18-7-15-27-19(18)16-23-
    13-10-21(20-6-2-5-12-24-2
    0)11-14-26-22(17-21)8-3-4
    -9-22/h2,5-7,12,15,23H,3-
    4,8-11,13-14,16-17H2,1H3/
    t21-/m1/s1;
    DMNOVGJWPASQDL-OAQYLSRUSA-N    		 COc1ccsc1CNCC[C]2(CCOC3(CCCC3)C2)c4ccccn
    4; COc1ccsc1CNCC[C@]2(CCOC3(C2)CCCC3)c4c
    cccn4; COc1ccsc1CNCCC1(CC2(CCCC2)OCC1)c1
    ccccn1; COc1ccsc1CNCCC2(CCOC3(C2)CCCC3)c
    4ccccn4; COc1ccsc1CNCC[C@]2(CCOC3(CCCC3)
    C2)c4ccccn4    		 N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-(pyridin-2-yl)-6-oxaspiro[4.5]decan-9-yl]ethan-1-amine
    45883
    WH3
    ZINC000000488125    		 1 C17 H17 N O4 InChI=1S/C17H17NO4/c19-15
    -14-13(16(20)21)12-6-8-17
    (14,22-12)10-18(15)9-7-11
    -4-2-1-3-5-11/h1-6,8,12-1
    4H,7,9-10H2,(H,20,21)/t12
    -,13-,14+,17-/m0/s1;
    MPBLVPMGVIUHFH-ZJOBFFGXSA-N    		 O=C(O)C1C2C(=O)N(CC32C=CC1O3)CCc1ccccc1;
    OC(=O)[C@H]1[C@H]2O[C@]3(CN(CCc4ccccc4)
    C(=O)[C@@H]13)C=C2; c1ccc(cc1)CCN2CC34C=
    CC(O3)C(C4C2=O)C(=O)O; c1ccc(cc1)CCN2C[C
    @]34C=C[C@H](O3)[C@@H]([C@@H]4C2=O)C(=O)
    O; OC(=O)[CH]1[CH]2O[C]3(CN(CCc4ccccc4)C
    (=O)[CH]13)C=C2    		 (3aR,6S,7R,7aS)-1-oxo-2-(2-phenylethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
    45884
    WH4
    ZINC000000331954    		 1 C8 H12 N2 InChI=1S/C8H12N2/c1-7(2)1
    0-8-4-3-5-9-6-8/h3-7,10H,
    1-2H3;
    KJSHRGNATIWUSZ-UHFFFAOYSA-N    		 CC(C)Nc1cccnc1; n1cc(ccc1)NC(C)C N-(propan-2-yl)pyridin-3-amine
    45885
    WH6
    DB08731
    ZINC000016052515    		 2 C23 H17 N O6 InChI=1S/C23H17NO6/c25-20
    (26)12-16(10-14-6-3-5-13-
    4-1-2-7-17(13)14)24-21(27
    )18-9-8-15(23(29)30)11-19
    (18)22(24)28/h1-9,11,16H,
    10,12H2,(H,25,26)(H,29,30
    )/t16-/m1/s1;
    GPOKTQCDBPECSS-MRXNPFEDSA-N    		 c1ccc2c(c1)cccc2C[C@H](CC(=O)O)N3C(=O)c4
    ccc(cc4C3=O)C(=O)O; OC(=O)C[CH](Cc1cccc2
    ccccc12)N3C(=O)c4ccc(cc4C3=O)C(O)=O; O=C
    (O)CC(N2C(=O)c1ccc(cc1C2=O)C(=O)O)Cc4c3c
    cccc3ccc4; c1ccc2c(c1)cccc2CC(CC(=O)O)N3
    C(=O)c4ccc(cc4C3=O)C(=O)O; OC(=O)C[C@@H]
    (Cc1cccc2ccccc12)N3C(=O)c4ccc(cc4C3=O)C(
    O)=O    		 2-[(1R)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
    45886
    WH7
    ZINC000000576511    		 2 C10 H13 Cl2 N O InChI=1S/C10H13Cl2NO/c1-7
    (14)5-13-6-8-9(11)3-2-4-1
    0(8)12/h2-4,7,13-14H,5-6H
    2,1H3/t7-/m1/s1;
    BNJMFYUVZZATLR-SSDOTTSWSA-N    		 C[C@@H](O)CNCc1c(Cl)cccc1Cl; C[C@@H](CNC
    c1c(cccc1Cl)Cl)O; C[CH](O)CNCc1c(Cl)cccc
    1Cl; CC(CNCc1c(cccc1Cl)Cl)O; c1(c(cccc1C
    l)Cl)CNCC(C)O    		 (2R)-1-{[(2,6-dichlorophenyl)methyl]amino}propan-2-ol
    45887
    WH8    		 1 C17 H34 O2 S InChI=1S/C17H34O2S/c1-4-5
    -6-7-8-9-10-11-12-13-14-2
    0-16(3)15(2)17(18)19/h15-
    16H,4-14H2,1-3H3,(H,18,19
    )/t15-,16+/m1/s1;
    YKCSGXHNGYGGRC-CVEARBPZSA-N    		 CCCCCCCCCCCCSC(C)C(C)C(=O)O; CCCCCCCCCCC
    CS[CH](C)[CH](C)C(O)=O; CCCCCCCCCCCCS[C@
    @H](C)[C@@H](C)C(=O)O; CCCCCCCCCCCCS[C@@
    H](C)[C@@H](C)C(O)=O    		 (2S,3S)-3-dodecylsulfanyl-2-methyl-butanoic acid
    45888
    WH9
    CHEMBL4452384    		 2 C19 H18 Cl3 N3 O InChI=1S/C19H18Cl3N3O/c20
    -13-3-1-12(2-4-13)11-24-7
    -5-14(6-8-24)25-18-10-16(
    22)15(21)9-17(18)23-19(25
    )26/h1-4,9-10,14H,5-8,11H
    2,(H,23,26);
    LAGUDYUGRSQDKS-UHFFFAOYSA-N    		 c1cc(ccc1CN2CCC(CC2)N3c4cc(c(cc4NC3=O)Cl
    )Cl)Cl; Clc1ccc(CN2CCC(CC2)N3C(=O)Nc4cc(
    Cl)c(Cl)cc34)cc1; Clc1cc2NC(=O)N(C3CCN(C
    c4ccc(Cl)cc4)CC3)c2cc1Cl    		 5,6-dichloro-1-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one
    45889
    WHA
    CHEMBL3104289
    ZINC000095920802    		 2 C19 H18 Cl N5 O2 S InChI=1S/C19H18ClN5O2S/c2
    0-13-7-11-9-27-8-10-3-1-4
    -12(15(10)11)16(13)17-23-
    18(22)25-19(24-17)28-6-2-
    5-14(21)26/h1,3-4,7H,2,5-
    6,8-9H2,(H2,21,26)(H2,22,
    23,24,25);
    VIGHQZSTZWNWFA-UHFFFAOYSA-N    		 O=C(N)CCCSc1nc(nc(n1)c3c2cccc4c2c(cc3Cl)
    COC4)N; c1cc2c3c(c1)c(c(cc3COC2)Cl)c4nc(
    nc(n4)SCCCC(=O)N)N; NC(=O)CCCSc1nc(N)nc(
    n1)c2c(Cl)cc3COCc4cccc2c34    		 4-{[4-amino-6-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-1,3,5-triazin-2-yl]sulfanyl}butanamide
    45890
    WHB    		 1 C12 H13 N O3 S InChI=1S/C12H13NO3S/c14-1
    0(3-7-1-2-17-6-7)13-5-8-4
    -9(8)11(13)12(15)16/h1-2,
    6,8-9,11H,3-5H2,(H,15,16)
    /t8-,9+,11-/m1/s1;
    IEIVODVUCQZQDX-WCABBAIRSA-N    		 c1cscc1CC(=O)N2CC3CC3C2C(=O)O; OC(=O)[CH
    ]1[CH]2C[CH]2CN1C(=O)Cc3cscc3; OC(=O)[C@
    @H]1[C@@H]2C[C@@H]2CN1C(=O)Cc3cscc3; O=C
    (Cc1ccsc1)N1CC2CC2C1C(=O)O; c1cscc1CC(=O
    )N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)O    		 (1R,2S,5S)-3-[(thiophen-3-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
    45891
    WHC
    ZINC000017315051    		 8 C3 H3 N3 O2 InChI=1S/C3H3N3O2/c7-2-4-
    1-5-3(8)6-2/h1H,(H2,4,5,6
    ,7,8);
    GEWRKGDRYZIFNP-UHFFFAOYSA-N    		 C1=NC(=O)NC(=O)N1; O=C1NC=NC(=O)N1 1~{H}-1,3,5-triazine-2,4-dione;
    5-azauracil
    45892
    WHD
    ZINC000000812223    		 2 C15 H13 F N2 InChI=1S/C15H13FN2/c16-15
    -7-5-14(6-8-15)11-18-10-1
    3-3-1-12(9-17)2-4-13/h1-8
    ,18H,10-11H2;
    DLXXWXOFLPDGAD-UHFFFAOYSA-N    		 c1cc(ccc1CNCc2ccc(cc2)F)C#N; Fc1ccc(CNCc
    2ccc(cc2)C#N)cc1; N#Cc2ccc(CNCc1ccc(cc1)
    F)cc2    		 4-({[(4-fluorophenyl)methyl]amino}methyl)benzonitrile
    45893
    WHE    		 2 C23 H21 Cl F N5 O S InChI=1S/C23H21ClFN5OS/c1
    -26-23(31)21-10-16(13-32-
    21)30-20-9-15(12-29-6-3-7
    -29)19(8-14(20)11-27-30)2
    8-22-17(24)4-2-5-18(22)25
    /h2,4-5,8-11,13,28H,3,6-7
    ,12H2,1H3,(H,26,31);
    AJPANELCEAKRHE-UHFFFAOYSA-N    		 Fc1cccc(Cl)c1Nc1cc2cnn(c3cc(sc3)C(=O)NC)
    c2cc1CN1CCC1; CNC(=O)c1scc(c1)n2ncc3cc(N
    c4c(F)cccc4Cl)c(CN5CCC5)cc23; CNC(=O)c1c
    c(cs1)n2c3cc(c(cc3cn2)Nc4c(cccc4Cl)F)CN5
    CCC5    		 (4P)-4-{6-[(azetidin-1-yl)methyl]-5-(2-chloro-6-fluoroanilino)-1H-indazol-1-yl}-N-methylthiophene-2-carboxamide
    45894
    WHF
    CHEMBL1650287
    ZINC000066104201    		 4 C9 H9 N3 O S2 InChI=1S/C9H9N3OS2/c10-9-
    12-11-8(15-9)4-3-6(13)7-2
    -1-5-14-7/h1-2,5H,3-4H2,(
    H2,10,12);
    ODSWRTIXISBLTP-UHFFFAOYSA-N    		 O=C(c1sccc1)CCc2nnc(s2)N; c1cc(sc1)C(=O)
    CCc2nnc(s2)N; Nc1sc(CCC(=O)c2sccc2)nn1    		 3-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-1-THIOPHEN-2-YLPROPAN-1-ONE
    45895
    WHG
    ZINC000019362177    		 1 C8 H13 N3 O InChI=1S/C8H13N3O/c1-6-12
    -10-8(1)7-11-4-2-9-3-5-11
    /h1,6,9H,2-5,7H2;
    VJMTXOUUYNPWLF-UHFFFAOYSA-N    		 N2CCN(Cc1ccon1)CC2; C1CN(CCN1)Cc2ccon2;
    c1conc1CN2CCNCC2    		 1-[(1,2-oxazol-3-yl)methyl]piperazine
    45896
    WHH
    CHEMBL3359091    		 2 C26 H22 F N3 O6 InChI=1S/C26H22FN3O6/c1-3
    5-18-4-2-3-16(13-18)14-28
    -25(32)23-29-20-10-9-19(2
    7)22(21(20)24(31)30-23)36
    -12-11-15-5-7-17(8-6-15)2
    6(33)34/h2-10,13H,11-12,1
    4H2,1H3,(H,28,32)(H,33,34
    )(H,29,30,31);
    YNHGVYGMFAREOF-UHFFFAOYSA-N    		 COc1cccc(c1)CNC(=O)C2=Nc3ccc(c(c3C(=O)N2
    )OCCc4ccc(cc4)C(=O)O)F; O=C(O)c1ccc(cc1)
    CCOc4c(F)ccc3N=C(C(=O)NCc2cccc(OC)c2)NC(
    =O)c34; COc1cccc(CNC(=O)C2=Nc3ccc(F)c(OC
    Cc4ccc(cc4)C(O)=O)c3C(=O)N2)c1    		 4-[2-({6-fluoro-2-[(3-methoxybenzyl)carbamoyl]-4-oxo-3,4-dihydroquinazolin-5-yl}oxy)ethyl]benzoic acid
    45897
    WHI    		 1 C12 H11 Cl N2 O S2 InChI=1S/C12H11ClN2OS2/c1
    3-9-3-1-8(2-4-9)6-18-7-10
    -5-11(16)15-12(17)14-10/h
    1-5H,6-7H2,(H2,14,15,16,1
    7);
    CGTVYNNKSPPIRD-UHFFFAOYSA-N    		 S=C1NC(CSCc2ccc(Cl)cc2)=CC(=O)N1; c1cc(c
    cc1CSCC2=CC(=O)NC(=S)N2)Cl; Clc1ccc(CSCC
    2=CC(=O)NC(=S)N2)cc1    		 6-({[(4-chlorophenyl)methyl]sulfanyl}methyl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
    45898
    WHJ
    CHEMBL1094785
    DB15784
    ZINC000034853956    		 2 C21 H24 N2 O4 InChI=1S/C21H24N2O4/c1-13
    (11-14-3-5-15(27-2)6-4-14
    )22-12-19(25)16-7-9-18(24
    )21-17(16)8-10-20(26)23-2
    1/h3-10,13,19,22,24-25H,1
    1-12H2,1-2H3,(H,23,26)/t1
    3-,19+/m1/s1;
    IHOXNOQMRZISPV-YJYMSZOUSA-N    		 COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c3NC
    (=O)C=Cc23)cc1; CC(Cc1ccc(cc1)OC)NCC(c2c
    cc(c3c2C=CC(=O)N3)O)O; C[C@H](Cc1ccc(cc1
    )OC)NC[C@@H](c2ccc(c3c2C=CC(=O)N3)O)O; C
    Oc1ccc(C[CH](C)NC[CH](O)c2ccc(O)c3NC(=O)
    C=Cc23)cc1    		 CARMOTEROL
    45899
    WHK    		 2 C16 H18 B N2 O3 S InChI=1S/C16H18BN2O3S/c20
    -17(21)15-10-14(7-6-13(15
    )8-9-22-17)19-16(23)18-11
    -12-4-2-1-3-5-12/h1-7,10,
    20-21H,8-9,11H2,(H2,18,19
    ,23);
    KMRYUJCFQYONOL-UHFFFAOYSA-N    		 O[B]1(O)OCCc2ccc(NC(=S)NCc3ccccc3)cc12;
    B1(c2cc(ccc2CCO1)NC(=S)NCc3ccccc3)(O)O    		 1-[1,1-bis(oxidanyl)-3,4-dihydro-2,1$l^{4}-benzoxaborinin-7-yl]-3-(phenylmethyl)thiourea
    45900
    WHL
    ZINC000000075340    		 17 C10 H12 N2 O2 InChI=1S/C10H12N2O2/c1-7(
    13)11-9-3-5-10(6-4-9)12-8
    (2)14/h3-6H,1-2H3,(H,11,1
    3)(H,12,14);
    KVEDKKLZCJBVNP-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)NC(=O)C; CC(=O)Nc1ccc(N
    C(C)=O)cc1; O=C(C)Nc1ccc(cc1)NC(C)=O    		 N,N'-(1,4-phenylene)diacetamide
    45901
    WHM
    ZINC000071965017    		 4 C10 H12 F N O2 S InChI=1S/C10H12FNO2S/c11-
    10-4-1-3-9(7-10)8-12-5-2-
    6-15(12,13)14/h1,3-4,7H,2
    ,5-6,8H2;
    RVDJKNWVTKGWCE-UHFFFAOYSA-N    		 c2(CN1CCCS1(=O)=O)cccc(c2)F; c1cc(cc(c1)
    F)CN2CCCS2(=O)=O; Fc1cccc(CN2CCC[S]2(=O)
    =O)c1    		 2-[(3-fluorophenyl)methyl]-1lambda~6~,2-thiazolidine-1,1-dione
    45902
    WHN    		 1 C17 H14 O3 InChI=1S/C17H14O3/c18-14-
    10-15(20-17(19)11-14)9-8-
    13-6-3-5-12-4-1-2-7-16(12
    )13/h1-7,10-11,18H,8-9H2;
    UGHZLTCNBUVNBE-UHFFFAOYSA-N    		 OC=1C=C(CCc2cccc3ccccc32)OC(=O)C=1; c1cc
    c2c(c1)cccc2CCC3=CC(=CC(=O)O3)O; OC1=CC(
    =O)OC(=C1)CCc2cccc3ccccc23    		 4-hydroxy-6-[2-(naphthalen-1-yl)ethyl]-2H-pyran-2-one
    45903
    WHO    		 1 C14 H13 F3 N6 O2 S InChI=1S/C14H13F3N6O2S/c1
    -3-26-6-10-20-21-11-8(4-5
    -9(23(10)11)14(15,16)17)1
    2(24)18-13-22-19-7(2)25-1
    3/h4-5H,3,6H2,1-2H3,(H,18
    ,22,24);
    HCPJQSRDQCYJQJ-UHFFFAOYSA-N    		 CCSCc1nnc2n1c(ccc2C(=O)Nc3nnc(o3)C)C(F)(
    F)F; CCSCc1nnc2n1c(ccc2C(=O)Nc3oc(C)nn3)
    C(F)(F)F    		 3-(ethylsulfanylmethyl)-~{N}-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
    45904
    WHP
    ZINC000048903099    		 2 C9 H12 Cl N O2 S InChI=1S/C9H12ClNO2S/c1-7
    (11-14(2,12)13)8-5-3-4-6-
    9(8)10/h3-7,11H,1-2H3/t7-
    /m1/s1;
    HMJIOKFBRSKMHO-SSDOTTSWSA-N    		 C[C@@H](N[S](C)(=O)=O)c1ccccc1Cl; C[C@H]
    (c1ccccc1Cl)NS(=O)(=O)C; c1cccc(Cl)c1C(N
    S(=O)(C)=O)C; CC(c1ccccc1Cl)NS(=O)(=O)C;
    C[CH](N[S](C)(=O)=O)c1ccccc1Cl    		 N-[(1R)-1-(2-chlorophenyl)ethyl]methanesulfonamide
    45905
    WHQ    		 3 C21 H18 Cl F N4 O2 S InChI=1S/C21H18ClFN4O2S/c
    1-24-21(28)19-8-14(11-30-
    19)27-18-7-13(10-29-2)17(
    6-12(18)9-25-27)26-20-15(
    22)4-3-5-16(20)23/h3-9,11
    ,26H,10H2,1-2H3,(H,24,28);
    XALTXWZZGJPUEJ-UHFFFAOYSA-N    		 CNC(=O)c1scc(c1)n2ncc3cc(Nc4c(F)cccc4Cl)
    c(COC)cc23; CNC(=O)c1cc(cs1)n2c3cc(c(cc3
    cn2)Nc4c(cccc4Cl)F)COC; Fc1cccc(Cl)c1Nc1
    cc2cnn(c3cc(sc3)C(=O)NC)c2cc1COC    		 (4P)-4-[5-(2-chloro-6-fluoroanilino)-6-(methoxymethyl)-1H-indazol-1-yl]-N-methylthiophene-2-carboxamide
    45906
    WHR    		 1 C18 H13 Cl2 N O2 InChI=1S/C18H13Cl2NO2/c1-
    10-17(18(22)23)14(8-11-4-
    2-3-5-15(11)20)13-9-12(19
    )6-7-16(13)21-10/h2-7,9H,
    8H2,1H3,(H,22,23);
    YPDFGCUONULOEN-UHFFFAOYSA-N    		 Cc1c(c(c2cc(ccc2n1)Cl)Cc3ccccc3Cl)C(=O)O
    ; Cc1nc2ccc(Cl)cc2c(Cc3ccccc3Cl)c1C(O)=O
    ; Clc1ccccc1Cc1c2cc(Cl)ccc2nc(C)c1C(=O)O    		 6-chloro-4-[(2-chlorophenyl)methyl]-2-methylquinoline-3-carboxylic acid
    45907
    WHS
    ZINC000021013646    		 1 C9 H14 N2 O S InChI=1S/C9H14N2OS/c1-7-6
    -13-9(11-7)10-5-8-3-2-4-1
    2-8/h6,8H,2-5H2,1H3,(H,10
    ,11)/t8-/m1/s1;
    VWLMRMKWLYRBMA-MRVPVSSYSA-N    		 n1c(C)csc1NCC2CCCO2; Cc1csc(n1)NC[C@H]2C
    CCO2; Cc1csc(NC[CH]2CCCO2)n1; Cc1csc(n1)
    NCC2CCCO2; Cc1csc(NC[C@H]2CCCO2)n1    		 4-methyl-N-{[(2R)-oxolan-2-yl]methyl}-1,3-thiazol-2-amine
    45908
    WHT
    CHEMBL1741913
    ZINC000003873028    		 1 C3 H8 N O5 P InChI=1S/C3H8NO5P/c4-2(3(
    5)6)1-10(7,8)9/h2H,1,4H2,
    (H,5,6)(H2,7,8,9)/t2-/m0/
    s1;
    LBTABPSJONFLPO-REOHCLBHSA-N    		 C(C(C(=O)O)N)P(=O)(O)O; C([C@@H](C(=O)O)
    N)P(=O)(O)O; N[C@@H](C[P](O)(O)=O)C(O)=O
    ; N[CH](C[P](O)(O)=O)C(O)=O    		 (2~{R})-2-azanyl-3-phosphono-propanoic acid
    45909
    WHU
    CHEMBL2180972
    ZINC000095574040    		 2 C18 H11 Br Cl2 F N5 O2 InChI=1S/C18H11BrCl2FN5O2
    /c19-12-2-1-9(7-25-17(28)
    14-16(21)27-18(24)26-14)1
    3(22)15(12)29-11-4-8(6-23
    )3-10(20)5-11/h1-5H,7H2,(
    H,25,28)(H3,24,26,27);
    IZRLYEGHBQTAFO-UHFFFAOYSA-N    		 c1cc(c(c(c1CNC(=O)c2c(nc([nH]2)N)Cl)F)Oc
    3cc(cc(c3)Cl)C#N)Br; Nc1[nH]c(c(Cl)n1)C(
    =O)NCc2ccc(Br)c(Oc3cc(Cl)cc(c3)C#N)c2F;
    O=C(c1c(Cl)nc(N)n1)NCc3ccc(Br)c(Oc2cc(C#
    N)cc(Cl)c2)c3F    		 2-azanyl-N-[[4-bromanyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-4-chloranyl-1H-imidazole-5-carboxamide
    45910
    WHV
    ZINC000040518779    		 1 C8 H14 N2 S InChI=1S/C8H14N2S/c1-5(9-
    4)8-6(2)10-7(3)11-8/h5,9H
    ,1-4H3/t5-/m0/s1;
    YVLIGMQLZXNHQN-YFKPBYRVSA-N    		 Cc1c(sc(n1)C)[C@@H](C)NC; n1c(C)c(C(NC)C
    )sc1C; Cc1c(sc(n1)C)C(C)NC; CN[CH](C)c1s
    c(C)nc1C; CN[C@@H](C)c1sc(C)nc1C    		 (1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methylethan-1-amine
    45911
    WHW
    CHEMBL3120607
    ZINC000013512454    		 2 C18 H28 O3 InChI=1S/C18H28O3/c1-2-3-
    7-11-16-15(13-14-17(16)19
    )10-8-5-4-6-9-12-18(20)21
    /h3,7,13-16H,2,4-6,8-12H2
    ,1H3,(H,20,21)/b7-3-/t15-
    ,16+/m0/s1;
    PMTMAFAPLCGXGK-TTXFDSJOSA-N    		 CCC=CC[CH]1[CH](CCCCCCCC(O)=O)C=CC1=O; C
    C\C=C/C[C@@H]1[C@@H](CCCCCCCC(O)=O)C=CC1
    =O; CC/C=C\C[C@@H]1[C@H](C=CC1=O)CCCCCCC
    C(=O)O; CCC=CCC1C(C=CC1=O)CCCCCCCC(=O)O;
    O=C(O)CCCCCCCC1C=CC(=O)C1C\C=C/CC    		 9S,13R-12-OXOPHYTODIENOIC ACID
    45912
    WHX
    CHEMBL333552
    ZINC000001841184    		 2 C5 H13 N O InChI=1S/C5H13NO/c6-4-2-1
    -3-5-7/h7H,1-6H2;
    LQGKDMHENBFVRC-UHFFFAOYSA-N    		 C(CCN)CCO; NCCCCCO 5-aminopentan-1-ol
    45913
    WHY
    ZINC000000346211    		 2 C10 H12 N2 InChI=1S/C10H12N2/c1-12(2
    )8-10-5-3-9(7-11)4-6-10/h
    3-6H,8H2,1-2H3;
    QCSOEUMGZOKXPJ-UHFFFAOYSA-N    		 CN(C)Cc1ccc(cc1)C#N; N#Cc1ccc(CN(C)C)cc1 4-[(dimethylamino)methyl]benzonitrile
    45914
    WHZ    		 1 C14 H15 Cl2 N O3 InChI=1S/C14H15Cl2NO3/c15
    -10-6-5-8(7-11(10)16)13(1
    8)17-12-4-2-1-3-9(12)14(1
    9)20/h5-7,9,12H,1-4H2,(H,
    17,18)(H,19,20)/t9-,12+/m
    1/s1;
    UNBOSHDTTWSTJX-SKDRFNHKSA-N    		 OC(=O)[CH]1CCCC[CH]1NC(=O)c2ccc(Cl)c(Cl)
    c2; c1cc(c(cc1C(=O)NC2CCCCC2C(=O)O)Cl)Cl
    ; OC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c2ccc(Cl
    )c(Cl)c2; O=C(NC1CCCCC1C(=O)O)c1ccc(Cl)c
    (Cl)c1; c1cc(c(cc1C(=O)N[C@H]2CCCC[C@H]2
    C(=O)O)Cl)Cl    		 (1R,2S)-2-(3,4-dichlorobenzamido)cyclohexane-1-carboxylic acid
    45915
    WI0    		 1 C20 H21 F3 N4 O4 InChI=1S/C20H21F3N4O4/c1-
    5-31-9-8-27-18(30)14-10(2
    )12(6-7-13(14)24-19(27)20
    (21,22)23)16(28)15-11(3)2
    5-26(4)17(15)29/h6-7,29H,
    5,8-9H2,1-4H3;
    YTKGFNXRPGYQGU-UHFFFAOYSA-N    		 CCOCCN1C(=O)c2c(C)c(ccc2N=C1C(F)(F)F)C(=
    O)c3c(C)nn(C)c3O; CCOCCN1C(=O)c2c(c(ccc2
    N=C1C(F)(F)F)C(=O)c3c(nn(c3O)C)C)C    		 6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-3-(2-ethoxyethyl)-5-methyl-2-(trifluoromethyl)quinazolin-4-one
    45916
    WI2
    CHEMBL1236707
    ZINC000058650189    		 1 C17 H20 N4 O3 InChI=1S/C17H20N4O3/c1-24
    -13-4-2-3-12(9-13)14-10-1
    9-15(18)16(20-14)21-7-5-1
    1(6-8-21)17(22)23/h2-4,9-
    11H,5-8H2,1H3,(H2,18,19)(
    H,22,23);
    DXJSLXVHZRWEMR-UHFFFAOYSA-N    		 O=C(O)C3CCN(c2nc(c1cccc(OC)c1)cnc2N)CC3;
    COc1cccc(c1)c2cnc(N)c(n2)N3CCC(CC3)C(O)
    =O; COc1cccc(c1)c2cnc(c(n2)N3CCC(CC3)C(=
    O)O)N    		 1-[3-amino-6-(3-methoxyphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid
    45917
    WI4
    CHEMBL1520731
    ZINC000000089647    		 4 C13 H10 Cl N5 InChI=1S/C13H10ClN5/c14-1
    0-5-1-2-6-11(10)17-12-15-
    9-16-13(18-12)19-7-3-4-8-
    19/h1-9H,(H,15,16,17,18);
    OQHYTNFJMHVUCY-UHFFFAOYSA-N    		 Clc1ccccc1Nc2ncnc(n2)n3cccc3; c1ccc(c(c1
    )Nc2ncnc(n2)n3cccc3)Cl    		 N-(2-chlorophenyl)-4-pyrrol-1-yl-1,3,5-triazin-2-amine
    45918
    WI5
    CHEMBL188
    DB13950
    ZINC000025783468    		 2 C27 H26 N2 O3 InChI=1S/C27H26N2O3/c1-18
    -25(27(30)22-9-4-7-19-6-2
    -3-8-21(19)22)23-10-5-11-
    24-26(23)29(18)20(17-32-2
    4)16-28-12-14-31-15-13-28
    /h2-11,20H,12-17H2,1H3/t2
    0-/m1/s1;
    HQVHOQAKMCMIIM-HXUWFJFHSA-N    		 Cc1c(c2cccc3c2n1C(CO3)CN4CCOCC4)C(=O)c5c
    ccc6c5cccc6; c2ccc1cccc(c1c2)C(=O)c3c(C)
    n5C(COc4cccc3c45)CN6CCOCC6; Cc1c(c2cccc3
    c2n1[C@@H](CO3)CN4CCOCC4)C(=O)c5cccc6c5c
    ccc6; Cc1n2[CH](COc3cccc(c23)c1C(=O)c4cc
    cc5ccccc45)CN6CCOCC6; Cc1n2[C@@H](COc3cc
    cc(c23)c1C(=O)c4cccc5ccccc45)CN6CCOCC6    		 {(3R)-5-methyl-3-[(morpholin-4-yl)methyl]-2,3-dihydro[1,4]oxazino[2,3,4-hi]indol-6-yl}(naphthalen-1-yl)methanone
    45919
    WI6    		 11 C21 H31 N7 O14 P2 InChI=1S/C21H31N7O14P2/c2
    2-17-12-19(25-7-24-17)28(
    8-26-12)21-16(32)14(30)11
    (41-21)6-39-44(36,37)42-4
    3(34,35)38-5-10-13(29)15(
    31)20(40-10)27-3-1-2-9(4-
    27)18(23)33/h1-2,7-11,13-
    16,20-21,29-32H,3-6H2,(H2
    ,23,33)(H,34,35)(H,36,37)
    (H2,22,24,25)/t9-,10+,11?
    ,13+,14?,15+,16?,20+,21?/
    m0/s1;
    GFDCQHGWOHYWLP-XQYAFYQJSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@H]([C@@
    H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H](
    [C@H]([C@@H](O4)N5CC=C[C@@H](C5)C(=O)N)O
    )O)O)O)N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C
    OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5CC=CC(C
    5)C(=O)N)O)O)O)O)N; NC(=O)[CH]1CN(CC=C1)
    [CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OCC3OC
    (C(O)C3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O;
    NC(=O)[C@@H]1CN(CC=C1)[C@@H]2O[C@H](CO[
    P](O)(=O)O[P](O)(=O)OCC3OC(C(O)C3O)n4cnc
    5c(N)ncnc45)[C@@H](O)[C@H]2O    		 1,4,5,6-Tetrahydronicotinamide adenine dinucleotide;
    [[(2R,3S,4R,5R)-5-[(3S)-3-aminocarbonyl-3,6-dihydro-2H-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    45920
    WI8    		 1 C18 H16 Br N3 O4 InChI=1S/C18H16BrN3O4/c19
    -10-6-7-13(17-21-15(22-26
    -17)9-4-5-9)14(8-10)20-16
    (23)11-2-1-3-12(11)18(24)
    25/h6-9H,1-5H2,(H,20,23)(
    H,24,25);
    DVAOUWNHGPPGMZ-UHFFFAOYSA-N    		 c1cc(c(cc1Br)NC(=O)C2=C(CCC2)C(=O)O)c3nc
    (no3)C4CC4; O=C(O)C=1CCCC=1C(=O)Nc1cc(Br
    )ccc1c1nc(no1)C1CC1; OC(=O)C1=C(CCC1)C(=
    O)Nc2cc(Br)ccc2c3onc(n3)C4CC4    		 2-{[(2M)-5-bromo-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
    45921
    WI9    		 1 C24 H22 N2 O5 InChI=1S/C24H22N2O5/c1-14
    -11-16(22(29)20-18(27)9-6
    -10-19(20)28)12-17-21(14)
    25(2)24(31)26(23(17)30)13
    -15-7-4-3-5-8-15/h3-5,7-8
    ,11-12,27H,6,9-10,13H2,1-
    2H3;
    CACPGXABOZPVTI-UHFFFAOYSA-N    		 Cc1cc(cc2c1N(C(=O)N(C2=O)Cc3ccccc3)C)C(=
    O)C4=C(CCCC4=O)O; CN1C(=O)N(Cc2ccccc2)C(
    =O)c3cc(cc(C)c13)C(=O)C4=C(O)CCCC4=O    		 1,8-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(phenylmethyl)quinazoline-2,4-dione
    45922
    WIA    		 0 C7 H14 O5 S InChI=1S/C7H14O5S/c1-11-7
    -6(10)5(9)4(8)3(2-13)12-7
    /h3-10,13H,2H2,1H3/t3-,4+
    ,5+,6-,7-/m1/s1;
    XDEBRRDIMCXBPG-VOQCIKJUSA-N    		 COC1C(C(C(C(O1)CS)O)O)O; CO[C@H]1[C@@H](
    [C@H]([C@H]([C@H](O1)CS)O)O)O; CO[CH]1O[
    CH](CS)[CH](O)[CH](O)[CH]1O; C1(OC)C(O)C
    (O)C(O)C(O1)CS; CO[C@@H]1O[C@H](CS)[C@H]
    (O)[C@H](O)[C@H]1O    		 methyl 6-thio-beta-D-galactopyranoside;
    methyl 6-thio-beta-D-galactoside;
    methyl 6-thio-D-galactoside;
    methyl 6-thio-galactoside
    45923
    WIB
    CHEMBL5178104
    ZINC000027475012    		 1 C13 H15 Br Cl2 N2 O4 S InChI=1S/C13H15BrCl2N2O4S
    /c14-13(15,16)23(21,22)10
    -6-7-11(12(8-10)18(19)20)
    17-9-4-2-1-3-5-9/h6-9,17H
    ,1-5H2;
    REBZZEDLLSTDTN-UHFFFAOYSA-N    		 c1cc(c(cc1S(=O)(=O)C(Cl)(Cl)Br)[N+](=O)[
    O-])NC2CCCCC2; [O-][N+](=O)c1cc(ccc1NC2C
    CCCC2)[S](=O)(=O)C(Cl)(Cl)Br; BrC(Cl)(Cl
    )S(=O)(=O)c1ccc(NC2CCCCC2)c(c1)[N+]([O-]
    )=O    		 4-[bromo(dichloro)methanesulfonyl]-N-cyclohexyl-2-nitroaniline
    45924
    WIC    		 1 C19 H21 Cl O4 InChI=1S/C19H21ClO4/c1-14
    -5-9-17(10-6-14)24-18(19(
    21)22)4-2-3-13-23-16-11-7
    -15(20)8-12-16/h5-12,18H,
    2-4,13H2,1H3,(H,21,22)/t1
    8-/m0/s1;
    LXVRBJBNRAMCCD-SFHVURJKSA-N    		 Cc1ccc(O[CH](CCCCOc2ccc(Cl)cc2)C(O)=O)cc
    1; Cc1ccc(cc1)OC(CCCCOc2ccc(cc2)Cl)C(=O)
    O; Cc1ccc(O[C@@H](CCCCOc2ccc(Cl)cc2)C(O)
    =O)cc1; Cc1ccc(cc1)O[C@@H](CCCCOc2ccc(cc
    2)Cl)C(=O)O; Clc1ccc(OCCCCC(Oc2ccc(C)cc2
    )C(=O)O)cc1    		 (2S)-6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid
    45925
    WID
    CHEMBL5435568    		 1 C20 H19 F N6 O2 InChI=1S/C20H19FN6O2/c21-
    17-9-14(18-5-7-24-25-18)1
    0-23-20(17)29-16-3-1-13(2
    -4-16)19-6-8-27(26-19)11-
    15(22)12-28/h1-10,15,28H,
    11-12,22H2,(H,24,25)/t15-
    /m0/s1;
    NQHGXSVGARINPB-HNNXBMFYSA-N    		 c1cc(ccc1c2ccn(n2)C[C@@H](CO)N)Oc3c(cc(c
    n3)c4ccn[nH]4)F; N[C@H](CO)Cn1ccc(n1)c2c
    cc(Oc3ncc(cc3F)c4[nH]ncc4)cc2; c1cc(ccc1
    c2ccn(n2)CC(CO)N)Oc3c(cc(cn3)c4ccn[nH]4)
    F; N[CH](CO)Cn1ccc(n1)c2ccc(Oc3ncc(cc3F)
    c4[nH]ncc4)cc2    		 (2~{S})-2-azanyl-3-[3-[4-[3-fluoranyl-5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxyphenyl]pyrazol-1-yl]propan-1-ol
    45926
    WIF    		 1 C12 H10 Cl2 N2 O3 S2 InChI=1S/C12H10Cl2N2O3S2/
    c1-6-4-10(8(14)5-7(6)13)2
    1(18,19)16-9-2-3-20-11(9)
    12(15)17/h2-5,16H,1H3,(H2
    ,15,17);
    KLOZYXVSLAOLHV-UHFFFAOYSA-N    		 Cc1cc(c(cc1Cl)Cl)S(=O)(=O)Nc2ccsc2C(=O)N
    ; O=S(=O)(Nc1ccsc1C(N)=O)c1cc(C)c(Cl)cc1
    Cl; Cc1cc(c(Cl)cc1Cl)[S](=O)(=O)Nc2ccsc2
    C(N)=O    		 3-[(2,4-dichloro-5-methylbenzene-1-sulfonyl)amino]thiophene-2-carboxamide
    45927
    WIG    		 1 C21 H18 F N5 O3 InChI=1S/C21H18FN5O3/c1-1
    1-15(19(28)18-12(2)24-26(
    3)20(18)29)8-9-16-17(11)2
    1(30)27(25-23-16)10-13-4-
    6-14(22)7-5-13/h4-9,29H,1
    0H2,1-3H3;
    LWXMALHRJURCMS-UHFFFAOYSA-N    		 Cn1nc(C)c(c1O)C(=O)c2ccc3N=NN(Cc4ccc(F)c
    c4)C(=O)c3c2C; Cc1c(ccc2c1C(=O)N(N=N2)Cc
    3ccc(cc3)F)C(=O)c4c(nn(c4O)C)C    		 6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-3-[(4-fluorophenyl)methyl]-5-methyl-1,2,3-benzotriazin-4-one
    45928
    WIH
    CHEMBL43186
    ZINC000012360023    		 3 C8 H8 N4 O InChI=1S/C8H8N4O/c1-13-7-
    4-2-6(3-5-7)8-9-11-12-10-
    8/h2-5H,1H3,(H,9,10,11,12
    );
    KZGGHPBTKGLWQL-UHFFFAOYSA-N    		 COc1ccc(cc1)c2[nH]nnn2; COc1ccc(cc1)c1nn
    n[NH]1    		 5-(4-methoxyphenyl)-1H-tetrazole
    45929
    WII    		 16 C21 H25 N3 O4 S InChI=1S/C21H25N3O4S/c1-2
    1(2,3)20-22-16(24-28-20)1
    5-13-7-4-5-10-14(13)29-18
    (15)23-17(25)11-8-6-9-12(
    11)19(26)27/h4-10H2,1-3H3
    ,(H,23,25)(H,26,27);
    ZXVOGITXGGTCJD-UHFFFAOYSA-N    		 CC(C)(C)c1onc(n1)c2c3CCCCc3sc2NC(=O)C4=C
    (CCC4)C(O)=O; CC(C)(C)c1nc(no1)c2c3c(sc2
    NC(=O)C4=C(CCC4)C(=O)O)CCCC3; O=C(O)C=1C
    CCC=1C(=O)Nc1sc2CCCCc2c1c1nc(on1)C(C)(C)
    C    		 2-{[(3P)-3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
    45930
    WIJ
    CHEMBL4467914    		 2 C16 H11 N3 O4 S InChI=1S/C16H11N3O4S/c17-
    15(20)11-3-1-2-4-12(11)18
    -16(21)14-8-9-7-10(19(22)
    23)5-6-13(9)24-14/h1-8H,(
    H2,17,20)(H,18,21);
    BTTXJIMSRRTAQM-UHFFFAOYSA-N    		 NC(=O)c1ccccc1NC(=O)c2sc3ccc(cc3c2)[N+](
    [O-])=O; NC(=O)c1ccccc1NC(=O)c1cc2cc(ccc
    2s1)[N+]([O-])=O; c1ccc(c(c1)C(=O)N)NC(=
    O)c2cc3cc(ccc3s2)[N+](=O)[O-]    		 N-(2-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide
    45931
    WIK
    CHEMBL1908064
    ZINC000002570854    		 2 C14 H12 N4 InChI=1S/C14H12N4/c1-10-6
    -8-11(9-7-10)12-4-2-3-5-1
    3(12)14-15-17-18-16-14/h2
    -9H,1H3,(H,15,16,17,18);
    VWOJMXKARYCRCC-UHFFFAOYSA-N    		 Cc1ccc(cc1)c2ccccc2c3[nH]nnn3; Cc1ccc(cc
    1)c1ccccc1c1nnn[NH]1    		 (5P)-5-(4'-methyl[1,1'-biphenyl]-2-yl)-1H-tetrazole
    45932
    WIL    		 1 C19 H16 O4 InChI=1S/C19H16O4/c1-22-1
    4-5-3-4-13(10-14)18-16(19
    (20)21)9-7-12-6-8-15(23-2
    )11-17(12)18/h3-11H,1-2H3
    ,(H,20,21);
    JDSWYBFVGFQACV-UHFFFAOYSA-N    		 COc1cccc(c1)c2c(ccc3c2cc(cc3)OC)C(=O)O;
    COc1cc(ccc1)c1c2cc(OC)ccc2ccc1C(=O)O; CO
    c1cccc(c1)c2c(ccc3ccc(OC)cc23)C(O)=O    		 (1M)-7-methoxy-1-(3-methoxyphenyl)naphthalene-2-carboxylic acid
    45933
    WIN
    CHEMBL509895
    ZINC000030726685    		 0 C28 H36 O11 InChI=1S/C28H36O11/c1-11(
    2)12(3)7-17(30)39-20-22-2
    7-10-37-28(22,25(35)36-6)
    23(33)19(32)21(27)26(5)9-
    15(29)18(31)13(4)14(26)8-
    16(27)38-24(20)34/h7,11,1
    4,16,19-23,31-33H,8-10H2,
    1-6H3/b12-7+/t14-,16+,19+
    ,20+,21+,22+,23-,26-,27+,
    28-/m0/s1;
    IRQXZTBHNKVIRL-GOTQHHPNSA-N    		 COC(=O)[C]12OC[C]34[CH](C[CH]5C(=C(O)C(=
    O)C[C]5(C)[CH]3[CH](O)[CH]1O)C)OC(=O)[CH
    ](OC(=O)C=C(C)C(C)C)[CH]24; CC1=C(C(=O)C
    C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C
    (C)C(C)C)(OC5)C(=O)OC)O)O)C)O; COC(=O)[C
    @@]12OC[C@@]34[C@@H](C[C@H]5C(=C(O)C(=O)
    C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O
    )[C@H](OC(=O)\C=C(C)\C(C)C)[C@@H]24; O=C
    (OC)C15OCC24C1C(OC(=O)\C=C(/C)C(C)C)C(=O
    )OC2CC3C(=C(O)C(=O)CC3(C)C4C(O)C5O)C; CC
    1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@
    H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O
    3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)
    C)O    		 methyl (5beta,7alpha,9beta,10alpha,11alpha,12alpha,13beta,15alpha)-15-{[(2E)-3,4-dimethylpent-2-enoyl]oxy}-3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate;
    Bruceantin;
    Picras-3-en-21-oic acid;
    (11beta,12alpha,15beta)-15-[(3,4-Dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxopicras-3-en-21-oic acid methyl ester
    45934
    WIO    		 2 C24 H36 F N3 O9 S InChI=1S/C24H36FN3O9S/c1-
    14(2)10-18(28-23(32)36-13
    -24(3,4)37-17-7-5-6-16(25
    )12-17)21(30)27-19(22(31)
    38(33,34)35)11-15-8-9-26-
    20(15)29/h5-7,12,14-15,18
    -19,22,31H,8-11,13H2,1-4H
    3,(H,26,29)(H,27,30)(H,28
    ,32)(H,33,34,35)/t15-,18-
    ,19-,22+/m0/s1;
    PKFJNVLUPJZVQH-SXTKRDDTSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)[C@H](O)S(=O)(=O)O)NC(=O)OCC(C)(C)Oc2c
    ccc(c2)F; CC(C)C[CH](NC(=O)OCC(C)(C)Oc1c
    ccc(F)c1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O
    )[S](O)(=O)=O; CC(C)C[C@H](NC(=O)OCC(C)(
    C)Oc1cccc(F)c1)C(=O)N[C@@H](C[C@@H]2CCNC
    2=O)[C@H](O)[S](O)(=O)=O; CC(C)CC(NC(=O)
    OCC(C)(C)Oc1cccc(F)c1)C(=O)NC(CC1CCNC1=O
    )C(O)S(=O)(=O)O; CC(C)CC(C(=O)NC(CC1CCNC
    1=O)C(O)S(=O)(=O)O)NC(=O)OCC(C)(C)Oc2ccc
    c(c2)F    		 (1R,2S)-2-[(N-{[2-(3-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    45935
    WIP
    CHEMBL5573892    		 2 C21 H16 O6 InChI=1S/C21H16O6/c22-17-
    9-15(8-16(10-17)20(23)24)
    14-6-7-18(21(25)26)19(11-
    14)27-12-13-4-2-1-3-5-13/
    h1-11,22H,12H2,(H,23,24)(
    H,25,26);
    FJNFFUWJFGQZFB-UHFFFAOYSA-N    		 OC(=O)c1cc(O)cc(c1)c2ccc(C(O)=O)c(OCc3cc
    ccc3)c2; O=C(O)c1cc(cc(O)c1)c1cc(OCc2ccc
    cc2)c(cc1)C(=O)O; c1ccc(cc1)COc2cc(ccc2C
    (=O)O)c3cc(cc(c3)O)C(=O)O    		 (1M)-3'-(benzyloxy)-5-hydroxy[1,1'-biphenyl]-3,4'-dicarboxylic acid
    45936
    WIQ    		 5 C26 H30 Cl N7 O3 InChI=1S/C26H30ClN7O3/c1-
    4-23(35)32-12-17(10-18(32
    )13-37-3)34-26(29-2)24(25
    (28)36)20(31-34)8-5-15-9-
    21-22(11-19(15)27)33(14-3
    0-21)16-6-7-16/h9,11,14,1
    6-18,29H,4,6-7,10,12-13H2
    ,1-3H3,(H2,28,36)/t17-,18
    +/m0/s1;
    ZYRPDGRQBLKEPY-ZWKOTPCHSA-N    		 CCC(=O)N1CC(CC1COC)n2c(c(c(n2)C#Cc3cc4c(
    cc3Cl)n(cn4)C5CC5)C(=O)N)NC; CCC(=O)N1C[
    C@H](C[C@@H]1COC)n2nc(C#Cc3cc4ncn(C5CC5)
    c4cc3Cl)c(C(N)=O)c2NC; CCC(=O)N1C[C@H](C
    [C@@H]1COC)n2c(c(c(n2)C#Cc3cc4c(cc3Cl)n(
    cn4)C5CC5)C(=O)N)NC; CCC(=O)N1CC(CC1COC)
    n1nc(C#Cc2cc3ncn(C4CC4)c3cc2Cl)c(c1NC)C(
    N)=O; CCC(=O)N1C[CH](C[CH]1COC)n2nc(C#Cc
    3cc4ncn(C5CC5)c4cc3Cl)c(C(N)=O)c2NC    		 3-[(6-chloro-1-cyclopropyl-1H-benzimidazol-5-yl)ethynyl]-1-[(3S,5S)-5-(methoxymethyl)-1-(prop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide
    45937
    WIR
    ZINC000169702570    		 4 C22 H26 N8 O InChI=1S/C22H26N8O/c1-22(
    2,3)16-10-17(29-30(16)4)2
    4-19-14-11-23-28-20(14)27
    -21(26-19)25-18-13-8-6-5-
    7-12(13)9-15(18)31/h5-8,1
    0-11,15,18,31H,9H2,1-4H3,
    (H3,23,24,25,26,27,28,29)
    /t15-,18+/m0/s1;
    OTFLFRAEUDDJKT-MAUKXSAKSA-N    		 CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)NC4
    c5ccccc5CC4O; Cn1nc(Nc2nc(N[C@H]3[C@@H](
    O)Cc4ccccc34)nc5[nH]ncc25)cc1C(C)(C)C; C
    C(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)N[C@
    @H]4c5ccccc5C[C@@H]4O; Cn1nc(Nc2nc(N[CH]
    3[CH](O)Cc4ccccc34)nc5[nH]ncc25)cc1C(C)(
    C)C; CC(C)(C)c1cc(nn1C)Nc1nc(nc2[NH]ncc1
    2)NC1c2ccccc2CC1O    		 (1R,2S)-1-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2,3-dihydro-1H-inden-2-ol
    45938
    WIU
    ZINC000169702579    		 8 C24 H32 N10 O2 InChI=1S/C24H32N10O2/c1-2
    4(2,3)18-12-19(33-34(18)4
    )29-20-16-13-27-32-21(16)
    31-22(30-20)28-17(15-8-6-
    5-7-9-15)14-36-23(35)26-1
    1-10-25/h5-9,12-13,17H,10
    -11,14,25H2,1-4H3,(H,26,3
    5)(H3,27,28,29,30,31,32,3
    3)/t17-/m0/s1;
    RUTNTFGYZLRUQX-KRWDZBQOSA-N    		 CC(C)(C)c1cc(nn1C)Nc1nc(nc2[NH]ncc12)NC(
    COC(=O)NCCN)c1ccccc1; CC(C)(C)c1cc(nn1C)
    Nc2c3cn[nH]c3nc(n2)NC(COC(=O)NCCN)c4cccc
    c4; CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2
    )N[C@@H](COC(=O)NCCN)c4ccccc4; Cn1nc(Nc2
    nc(N[CH](COC(=O)NCCN)c3ccccc3)nc4[nH]ncc
    24)cc1C(C)(C)C; Cn1nc(Nc2nc(N[C@@H](COC(
    =O)NCCN)c3ccccc3)nc4[nH]ncc24)cc1C(C)(C)
    C    		 (2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethyl (2-aminoethyl)carbamate
    45939
    WIV
    CHEMBL5400313    		 1 C21 H22 N6 O InChI=1S/C21H22N6O/c1-12(
    2)27-20-17(10-22-27)16(9-
    19(24-20)13-4-5-13)21(28)
    23-15-6-7-18-14(8-15)11-2
    6(3)25-18/h6-13H,4-5H2,1-
    3H3,(H,23,28);
    OYSDMQAUXHHEFN-UHFFFAOYSA-N    		 CC(C)n1c2c(cn1)c(cc(n2)C3CC3)C(=O)Nc4ccc
    5c(c4)cn(n5)C; CC(C)n1ncc2c1nc(cc2C(=O)N
    c3ccc4nn(C)cc4c3)C5CC5    		 6-cyclopropyl-~{N}-(2-methylindazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide
    45940
    WIW    		 2 C26 H24 N2 O7 S InChI=1S/C26H24N2O7S/c1-3
    0-19-7-13(8-20(31-2)23(19
    )32-3)21-14-9-17-18(35-12
    -34-17)10-15(14)24(16-11-
    33-25(29)22(16)21)36-26-2
    7-5-4-6-28-26/h4-10,16,21
    -22,24H,11-12H2,1-3H3/t16
    -,21+,22-,24+/m0/s1;
    VJWQXPQIWVFAAY-JNTAVDMJSA-N    		 COc1cc(cc(c1OC)OC)C2c3cc4c(cc3C(C5C2C(=O
    )OC5)Sc6ncccn6)OCO4; COc1cc(cc(c1OC)OC)[
    C@@H]2c3cc4c(cc3[C@H]([C@@H]5[C@@H]2C(=O
    )OC5)Sc6ncccn6)OCO4; COc1cc(cc(OC)c1OC)[
    C@H]2[C@@H]3[C@H](COC3=O)[C@H](Sc4ncccn4
    )c5cc6OCOc6cc25; COc1cc(cc(OC)c1OC)[CH]2
    [CH]3[CH](COC3=O)[CH](Sc4ncccn4)c5cc6OCO
    c6cc25    		 (5~{S},5~{a}~{R},8~{a}~{R},9~{R})-5-pyrimidin-2-ylsulfanyl-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
    45941
    WIX    		 2 C23 H34 Cl N3 O9 S InChI=1S/C23H34ClN3O9S/c1
    -13(2)9-17(27-22(31)36-12
    -23(3,32)15-5-4-6-16(24)1
    1-15)20(29)26-18(21(30)37
    (33,34)35)10-14-7-8-25-19
    (14)28/h4-6,11,13-14,17-1
    8,21,30,32H,7-10,12H2,1-3
    H3,(H,25,28)(H,26,29)(H,2
    7,31)(H,33,34,35)/t14-,17
    -,18-,21-,23-/m0/s1;
    HSKHDUVNVQYLID-GRIKLCOCSA-N    		 Clc1cccc(c1)C(C)(O)COC(=O)NC(CC(C)C)C(=O
    )NC(CC1CCNC1=O)C(O)S(=O)(=O)O; CC(C)CC(C
    (=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)O
    CC(C)(c2cccc(c2)Cl)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)OC[C@@](C)(c2cccc(c2)Cl)O; CC(
    C)C[CH](NC(=O)OC[C](C)(O)c1cccc(Cl)c1)C(
    =O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)
    =O; CC(C)C[C@H](NC(=O)OC[C@](C)(O)c1cccc
    (Cl)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@
    H](O)[S](O)(=O)=O    		 (1S,2S)-2-[(N-{[(2R)-2-(3-chlorophenyl)-2-hydroxypropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    45942
    WIY
    CHEMBL4438811
    ZINC000004290166    		 3 C4 H7 F3 O InChI=1S/C4H7F3O/c5-4(6,7
    )2-1-3-8/h8H,1-3H2;
    VKRFUGHXKNNIJO-UHFFFAOYSA-N    		 C(CC(F)(F)F)CO; FC(F)(F)CCCO; OCCCC(F)(F
    )F    		 4,4,4-trifluorobutan-1-ol
    45943
    WIZ    		 1 C25 H23 Br N4 O5 InChI=1S/C25H23BrN4O5/c1-
    14(29-22(31)13-23(32)30-1
    8-8-5-15(6-9-18)24(27)28)
    16-7-10-21(20(26)12-16)35
    -19-4-2-3-17(11-19)25(33)
    34/h2-12,14H,13H2,1H3,(H3
    ,27,28)(H,29,31)(H,30,32)
    (H,33,34)/t14-/m0/s1;
    IZJDVOLJHMNMMC-AWEZNQCLSA-N    		 [H]/N=C(/c1ccc(cc1)NC(=O)CC(=O)N[C@@H](C
    )c2ccc(c(c2)Br)Oc3cccc(c3)C(=O)O)\N; C[C
    H](NC(=O)CC(=O)Nc1ccc(cc1)C(N)=N)c2ccc(O
    c3cccc(c3)C(O)=O)c(Br)c2; C[C@H](NC(=O)C
    C(=O)Nc1ccc(cc1)C(N)=N)c2ccc(Oc3cccc(c3)
    C(O)=O)c(Br)c2; CC(c1ccc(c(c1)Br)Oc2cccc
    (c2)C(=O)O)NC(=O)CC(=O)Nc3ccc(cc3)C(=N)N    		 3-[2-bromanyl-4-[(1~{S})-1-[[3-[(4-carbamimidoylphenyl)amino]-3-oxidanylidene-propanoyl]amino]ethyl]phenoxy]benzoic acid
    45944
    WJ0    		 2 C23 H32 Cl N3 O9 S InChI=1S/C23H32ClN3O9S/c1
    -13(2)9-17(27-22(31)36-12
    -23(3,32)15-5-4-6-16(24)1
    1-15)20(29)26-18(21(30)37
    (33,34)35)10-14-7-8-25-19
    (14)28/h4-6,8,11,13-14,17
    -18,21,30,32H,7,9-10,12H2
    ,1-3H3,(H,26,29)(H,27,31)
    (H,33,34,35)/t14-,17-,18-
    ,21+,23+/m0/s1;
    ZBIMUYMJHGTCAY-BNVIUNNUSA-N    		 CC(C)CC(C(=O)NC(CC1CC=NC1=O)C(O)S(=O)(=O
    )O)NC(=O)OCC(C)(c2cccc(c2)Cl)O; CC(C)C[C
    H](NC(=O)OC[C](C)(O)c1cccc(Cl)c1)C(=O)N[
    CH](C[CH]2CC=NC2=O)[CH](O)[S](O)(=O)=O;
    CC(C)C[C@H](NC(=O)OC[C@@](C)(O)c1cccc(Cl
    )c1)C(=O)N[C@@H](C[C@@H]2CC=NC2=O)[C@H](
    O)[S](O)(=O)=O; O=C1N=CCC1CC(NC(=O)C(CC(
    C)C)NC(=O)OCC(C)(O)c1cccc(Cl)c1)C(O)S(=O
    )(=O)O; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H
    ]1CC=NC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OC[C
    @](C)(c2cccc(c2)Cl)O    		 (1R,2S)-2-[(N-{[(2S)-2-(3-chlorophenyl)-2-hydroxypropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propane-1-sulfonic acid
    45945
    WJ1
    ZINC000001594385    		 2 C9 H9 Cl O2 InChI=1S/C9H9ClO2/c10-8(9
    (11)12)6-7-4-2-1-3-5-7/h1
    -5,8H,6H2,(H,11,12)/t8-/m
    0/s1;
    LIDRHDRWTSPELB-QMMMGPOBSA-N    		 c1ccc(cc1)CC(C(=O)O)Cl; c1ccc(cc1)C[C@@H
    ](C(=O)O)Cl; OC(=O)[CH](Cl)Cc1ccccc1; OC
    (=O)[C@@H](Cl)Cc1ccccc1    		 (S)-2-chloro-3-phenylpropanoic acid
    45946
    WJ2
    ZINC000002507433    		 1 C9 H9 Cl O2 InChI=1S/C9H9ClO2/c10-8(9
    (11)12)6-7-4-2-1-3-5-7/h1
    -5,8H,6H2,(H,11,12)/t8-/m
    1/s1;
    LIDRHDRWTSPELB-MRVPVSSYSA-N    		 ClC(C(=O)O)Cc1ccccc1; c1ccc(cc1)CC(C(=O)
    O)Cl; c1ccc(cc1)C[C@H](C(=O)O)Cl; OC(=O)
    [CH](Cl)Cc1ccccc1; OC(=O)[C@H](Cl)Cc1ccc
    cc1    		 (2R)-2-chloro-3-phenylpropanoic acid
    45947
    WJ3
    ZINC000075245321    		 1 C9 H4 Cl2 F6 O2 InChI=1S/C9H4Cl2F6O2/c10-
    4-1-3(2-5(11)6(4)18)7(19,
    8(12,13)14)9(15,16)17/h1-
    2,18-19H;
    GNDUHMGWXSDQOT-UHFFFAOYSA-N    		 Oc1c(Cl)cc(cc1Cl)C(O)(C(F)(F)F)C(F)(F)F;
    c1c(cc(c(c1Cl)O)Cl)C(C(F)(F)F)(C(F)(F)F
    )O; Clc1cc(cc(Cl)c1O)C(O)(C(F)(F)F)C(F)(
    F)F    		 2,6-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol
    45948
    WJ4
    ZINC000020223865    		 3 C7 H10 Cl N3 O S InChI=1S/C7H10ClN3OS/c8-7
    -6(9-10-13-7)5-11-1-3-12-
    4-2-11/h1-5H2;
    PTFMLOCDFPJQDW-UHFFFAOYSA-N    		 C1COCCN1Cc2c(snn2)Cl; n1c(c(Cl)sn1)CN2CC
    OCC2; Clc1snnc1CN2CCOCC2    		 4-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]morpholine
    45949
    WJ5    		 2 C21 H23 Cl2 N3 O3 S InChI=1S/C21H23Cl2N3O3S/c
    1-14-2-6-19(7-3-14)30(28,
    29)26-12-16-10-25(11-17(1
    6)13-26)21(27)24-9-15-4-5
    -18(22)8-20(15)23/h2-8,16
    -17H,9-13H2,1H3,(H,24,27)
    /t16-,17+;
    SCQXAOYLXUOAEA-CALCHBBNSA-N    		 Cc1ccc(cc1)[S](=O)(=O)N2C[CH]3CN(C[CH]3C
    2)C(=O)NCc4ccc(Cl)cc4Cl; Cc1ccc(cc1)S(=O
    )(=O)N2C[C@H]3CN(C[C@H]3C2)C(=O)NCc4ccc(
    cc4Cl)Cl; Cc1ccc(cc1)[S](=O)(=O)N2C[C@@H
    ]3CN(C[C@@H]3C2)C(=O)NCc4ccc(Cl)cc4Cl; C
    c1ccc(cc1)S(=O)(=O)N2CC3CN(CC3C2)C(=O)NC
    c4ccc(cc4Cl)Cl    		 (3~{a}~{R},6~{a}~{S})-~{N}-[(2,4-dichlorophenyl)methyl]-5-(4-methylphenyl)sulfonyl-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrole-2-carboxamide;
    1''-3'gc(etheno)ADPR
    45950
    WJ6    		 2 C44 H51 N13 O7 InChI=1S/C44H51N13O7/c1-6
    -56-33(19-25(3)51-56)41(6
    0)49-43-48-32-24-30(40(46
    )59)38-29(21-27(5)64-38)3
    6(32)54(43)12-8-9-13-55-3
    7-31(47-44(55)50-42(61)34
    -20-26(4)52-57(34)7-2)22-
    28(39(45)58)23-35(37)63-1
    6-10-11-53-14-17-62-18-15
    -53/h8-9,19-24H,6-7,10-18
    H2,1-5H3,(H2,45,58)(H2,46
    ,59)(H,47,50,61)(H,48,49,
    60)/b9-8+;
    FFHNIZGXZIQOQX-CMDGGOBGSA-N    		 CCn1c(cc(n1)C)C(=O)Nc2nc3cc(cc(c3n2CC=CC
    n4c5c6cc(oc6c(cc5nc4NC(=O)c7cc(nn7CC)C)C
    (=O)N)C)OCCCN8CCOCC8)C(=O)N; CCn1c(cc(n1
    )C)C(=O)Nc2nc3cc(cc(c3n2C/C=C/Cn4c5c6cc(
    oc6c(cc5nc4NC(=O)c7cc(nn7CC)C)C(=O)N)C)O
    CCCN8CCOCC8)C(=O)N; CCn1nc(C)cc1C(=O)Nc2
    nc3cc(cc(OCCCN4CCOCC4)c3n2CC=CCn5c(NC(=O
    )c6cc(C)nn6CC)nc7cc(C(N)=O)c8oc(C)cc8c57
    )C(N)=O; CCn1nc(C)cc1C(=O)Nc2nc3cc(cc(OC
    CCN4CCOCC4)c3n2C/C=C/Cn5c(NC(=O)c6cc(C)n
    n6CC)nc7cc(C(N)=O)c8oc(C)cc8c57)C(N)=O;
    Cc1cc(n(CC)n1)C(=O)Nc1nc2cc(C(N)=O)c3oc(
    C)cc3c2n1C\C=C\Cn1c(NC(=O)c2cc(C)nn2CC)n
    c2cc(cc(OCCCN3CCOCC3)c21)C(N)=O    		 1-[(2E)-4-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-[3-(morpholin-4-yl)propoxy]-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methyl-1H-furo[3,2-e]benzimidazole-5-carboxamide
    45951
    WJ7
    CHEMBL4965702
    ZINC000019422048    		 5 C9 H9 Br F N O InChI=1S/C9H9BrFNO/c1-12(
    2)9(13)7-4-3-6(11)5-8(7)1
    0/h3-5H,1-2H3;
    CGUIJOTZYHWBSQ-UHFFFAOYSA-N    		 CN(C)C(=O)c1ccc(cc1Br)F; c1cc(cc(Br)c1C(
    N(C)C)=O)F; CN(C)C(=O)c1ccc(F)cc1Br    		 2-bromo-4-fluoro-N,N-dimethylbenzamide
    45952
    WJ8    		 1 C12 H9 Cl N4 O InChI=1S/C12H9ClN4O/c13-7
    -9-6-10(18)17-12(14-9)15-
    11(16-17)8-4-2-1-3-5-8/h1
    -6H,7H2,(H,14,15,16);
    WZIPDUUXDBOGQV-UHFFFAOYSA-N    		 ClCC1=CC(=O)n2nc(nc2N1)c3ccccc3; c1ccc(c
    c1)c2nc3n(n2)C(=O)C=C(N3)CCl; O=C1C=C(Nc
    2nc(nn12)c1ccccc1)CCl    		 (8S)-5-(chloromethyl)-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
    45953
    WJ9
    CHEMBL5095099
    DB17582    		 3 C26 H34 F3 N5 O3 InChI=1S/C26H34F3N5O3/c1-
    17-3-4-21(31-25(36)34-6-5
    -19(15-34)14-26(27,28)29)
    13-22(17)20-11-23(30-18(2
    )16-35)32-24(12-20)33-7-9
    -37-10-8-33/h3-4,11-13,18
    -19,35H,5-10,14-16H2,1-2H
    3,(H,30,32)(H,31,36)/t18-
    ,19+/m1/s1;
    GZMYLSJUNSCMTD-MOPGFXCFSA-N    		 Cc1ccc(cc1c2cc(nc(c2)N3CCOCC3)N[C@H](C)C
    O)NC(=O)N4CC[C@H](C4)CC(F)(F)F; C[C@H](C
    O)Nc1cc(cc(n1)N2CCOCC2)c3cc(NC(=O)N4CC[C
    @H](C4)CC(F)(F)F)ccc3C; C[CH](CO)Nc1cc(c
    c(n1)N2CCOCC2)c3cc(NC(=O)N4CC[CH](C4)CC(
    F)(F)F)ccc3C; Cc1ccc(cc1c2cc(nc(c2)N3CCO
    CC3)NC(C)CO)NC(=O)N4CCC(C4)CC(F)(F)F    		 Exarafenib;
    (3~{S})-~{N}-[4-methyl-3-[2-morpholin-4-yl-6-[[(2~{R})-1-oxidanylpropan-2-yl]amino]pyridin-4-yl]phenyl]-3-[2,2,2-tris(fluoranyl)ethyl]pyrrolidine-1-carboxamide
    45954
    WJA
    ZINC000020257832    		 4 C6 H10 N2 O3 S InChI=1S/C6H10N2O3S/c1-5-
    3-6(8-11-5)4-12(9,10)7-2/
    h3,7H,4H2,1-2H3;
    SDSNLNFNGILSAL-UHFFFAOYSA-N    		 CN[S](=O)(=O)Cc1cc(C)on1; Cc1cc(no1)CS(=
    O)(=O)NC; n1c(CS(NC)(=O)=O)cc(o1)C    		 N-methyl-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide
    45955
    WJB    		 2 C24 H37 N3 O10 S2 InChI=1S/C24H37N3O10S2/c1
    -15(2)12-18(21(29)26-19(2
    2(30)39(34,35)36)13-16-10
    -11-25-20(16)28)27-23(31)
    37-14-24(3,4)38(32,33)17-
    8-6-5-7-9-17/h5-9,15-16,1
    8-19,22,30H,10-14H2,1-4H3
    ,(H,25,28)(H,26,29)(H,27,
    31)(H,34,35,36)/t16-,18-,
    19-,22+/m0/s1;
    ATVOVJHWVGHVRU-JLEJFLCFSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCC(C)(C)S(=O)(=O)c2ccccc2; CC(C
    )C[CH](NC(=O)OCC(C)(C)[S](=O)(=O)c1ccccc
    1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)
    (=O)=O; CC(C)C[C@H](NC(=O)OCC(C)(C)[S](=
    O)(=O)c1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC
    2=O)[C@H](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)OCC(C)(C)S(=O)(=O)c2ccccc2;
    CC(C)CC(NC(=O)OCC(C)(C)S(=O)(=O)c1ccccc
    1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O    		 (1R,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    45956
    WJC
    CHEMBL5421417    		 1 C21 H19 N O3 InChI=1S/C21H19NO3/c1-15-
    10-11-20(19(12-15)21(23)2
    4)22-17-8-5-9-18(13-17)25
    -14-16-6-3-2-4-7-16/h2-13
    ,22H,14H2,1H3,(H,23,24);
    WDRAJWHANCQFDD-UHFFFAOYSA-N    		 Cc1ccc(Nc2cccc(OCc3ccccc3)c2)c(c1)C(O)=O
    ; Cc1ccc(c(c1)C(=O)O)Nc2cccc(c2)OCc3cccc
    c3    		 5-methyl-2-[(3-phenylmethoxyphenyl)amino]benzoic acid
    45957
    WJD
    ZINC000000047226    		 7 C9 H11 N O2 InChI=1S/C9H11NO2/c1-12-7
    -9(11)10-8-5-3-2-4-6-8/h2
    -6H,7H2,1H3,(H,10,11);
    LEQAQBFYCMENLP-UHFFFAOYSA-N    		 c1ccccc1NC(COC)=O; COCC(=O)Nc1ccccc1 2-methoxy-N-phenylacetamide
    45958
    WJE    		 2 C19 H13 Br2 N O3 InChI=1S/C19H13Br2NO3/c20
    -13-8-15-16(17(21)18(13)2
    4)11-6-7-14(23)12(19(11)2
    5-15)9-22-10-4-2-1-3-5-10
    /h1-5,8-9,22,24H,6-7H2;
    PWVSFUXHEKWYBC-UHFFFAOYSA-N    		 Oc1c(Br)cc2oc3c(CCC(=O)C3=CNc4ccccc4)c2c
    1Br; Oc1c(Br)cc2oc3c(CCC(=O)\C3=C/Nc4ccc
    cc4)c2c1Br; c1ccc(cc1)NC=C2c3c(c4c(o3)cc
    (c(c4Br)O)Br)CCC2=O; c1ccc(cc1)N/C=C\2/c
    3c(c4c(o3)cc(c(c4Br)O)Br)CCC2=O    		 (4~{Z})-7,9-bis(bromanyl)-8-oxidanyl-4-(phenylazanylmethylidene)-1,2-dihydrodibenzofuran-3-one
    45959
    WJF    		 2 C24 H29 Cl N4 O5 InChI=1S/C24H29ClN4O5/c25
    -18-9-17(24-27-14-34-28-2
    4)10-19(11-18)26-7-5-15-1
    -3-16(4-2-15)6-8-29-12-21
    (31)23(33)22(32)20(29)13-
    30/h1-4,9-11,14,20-23,26,
    30-33H,5-8,12-13H2/t20-,2
    1+,22-,23-/m1/s1;
    IECIOXOWPHIYDY-KAOXLYBCSA-N    		 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC
    c2ccc(CCNc3cc(Cl)cc(c3)c4nocn4)cc2; c1cc
    (ccc1CCNc2cc(cc(c2)Cl)c3ncon3)CCN4C[C@@H
    ]([C@H]([C@@H]([C@H]4CO)O)O)O; OC[CH]1[C
    H](O)[CH](O)[CH](O)CN1CCc2ccc(CCNc3cc(Cl
    )cc(c3)c4nocn4)cc2; c1cc(ccc1CCNc2cc(cc(
    c2)Cl)c3ncon3)CCN4CC(C(C(C4CO)O)O)O; OCC
    1C(O)C(O)C(O)CN1CCc1ccc(cc1)CCNc1cc(Cl)c
    c(c1)c1ncon1    		 (2R,3R,4R,5S)-1-{2-[4-(2-{[(5M)-3-chloro-5-(1,2,4-oxadiazol-3-yl)phenyl]amino}ethyl)phenyl]ethyl}-2-(hydroxymethyl)piperidine-3,4,5-triol
    45960
    WJG    		 7 C14 H15 N O InChI=1S/C14H15NO/c1-16-1
    3-9-7-12(8-10-13)14(15)11
    -5-3-2-4-6-11/h2-10,14H,1
    5H2,1H3;
    MXDBCXKVTJDKNP-UHFFFAOYSA-N    		 COc1ccc(cc1)C(c2ccccc2)N; COc1ccc(cc1)[C
    H](N)c2ccccc2; COc1ccc(cc1)[C@@H](c2cccc
    c2)N; COc1ccc(cc1)[C@@H](N)c2ccccc2; c2(
    C(N)c1ccccc1)ccc(OC)cc2    		 (S)-1-(4-methoxyphenyl)-1-phenylmethanamine
    45961
    WJH
    CHEMBL5812776    		 2 C20 H21 N3 O5 S InChI=1S/C20H21N3O5S/c24-
    17(11-7-8-27-9-13(11)20(2
    5)26)22-19-15(12-3-1-2-4-
    14(12)29-19)18-21-16(23-2
    8-18)10-5-6-10/h10H,1-9H2
    ,(H,22,24)(H,25,26);
    SDROMBPMGRXOSJ-UHFFFAOYSA-N    		 C1CCc2c(c(c(s2)NC(=O)C3=C(COCC3)C(=O)O)c
    4nc(no4)C5CC5)C1; O=C(O)C=1COCCC=1C(=O)N
    c1sc2CCCCc2c1c1nc(no1)C1CC1; OC(=O)C1=C(
    CCOC1)C(=O)Nc2sc3CCCCc3c2c4onc(n4)C5CC5    		 4-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-5,6-dihydro-2H-pyran-3-carboxylic acid
    45962
    WJI    		 2 C19 H23 Br N4 O InChI=1S/C19H23BrN4O/c1-1
    1(2)10-13-15(19(13,3)4)18
    (25)24-14-7-6-12(16(20)23
    -14)17-21-8-5-9-22-17/h5-
    9,11,13,15H,10H2,1-4H3,(H
    ,23,24,25)/t13-,15+/m0/s1;
    KQDXNUOVSJVMBP-DZGCQCFKSA-N    		 CC(C)CC1C(C(=O)Nc2nc(Br)c(cc2)c2ncccn2)C
    1(C)C; CC(C)C[C@H]1[C@H](C(=O)Nc2ccc(c(B
    r)n2)c3ncccn3)C1(C)C; CC(C)CC1C(C1(C)C)C
    (=O)Nc2ccc(c(n2)Br)c3ncccn3; CC(C)C[C@H]
    1[C@@H](C1(C)C)C(=O)Nc2ccc(c(n2)Br)c3ncc
    cn3; CC(C)C[CH]1[CH](C(=O)Nc2ccc(c(Br)n2
    )c3ncccn3)C1(C)C    		 (1S,3S)-N-[6-bromo-5-(pyrimidin-2-yl)pyridin-2-yl]-2,2-dimethyl-3-(2-methylpropyl)cyclopropane-1-carboxamide
    45963
    WJJ
    ZINC000096487410    		 1 C10 H12 Br N O InChI=1S/C10H12BrNO/c1-7(
    10(12)13)6-8-2-4-9(11)5-3
    -8/h2-5,7H,6H2,1H3,(H2,12
    ,13)/t7-/m1/s1;
    VNVHVVCGGLSQIF-SSDOTTSWSA-N    		 C[C@@H](Cc1ccc(Br)cc1)C(N)=O; C[C@@H](Cc
    1ccc(cc1)Br)C(=O)N; C[CH](Cc1ccc(Br)cc1)
    C(N)=O; CC(Cc1ccc(cc1)Br)C(=O)N; c1cc(cc
    c1CC(C)C(N)=O)Br    		 (2R)-3-(4-bromophenyl)-2-methylpropanamide
    45964
    WJK    		 2 C23 H22 N6 O InChI=1S/C23H22N6O/c1-2-1
    8-15-29(23-21(30-18)8-5-1
    3-24-23)14-16-9-11-17(12-
    10-16)19-6-3-4-7-20(19)22
    -25-27-28-26-22/h3-13,18H
    ,2,14-15H2,1H3,(H,25,26,2
    7,28)/t18-/m0/s1;
    FPJQYVJROWEOEU-SFHVURJKSA-N    		 CCC1CN(c2c(cccn2)O1)Cc3ccc(cc3)c4ccccc4c
    5[nH]nnn5; CCC1CN(Cc2ccc(cc2)c2ccccc2c2n
    nn[NH]2)c2ncccc2O1; CC[C@H]1CN(c2c(cccn2
    )O1)Cc3ccc(cc3)c4ccccc4c5[nH]nnn5; CC[CH
    ]1CN(Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)c5ncc
    cc5O1; CC[C@H]1CN(Cc2ccc(cc2)c3ccccc3c4[
    nH]nnn4)c5ncccc5O1    		 (2S)-2-ethyl-4-{[(2'M)-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
    45965
    WJL
    CHEMBL5433543
    ZINC000089894005    		 1 C20 H20 N6 O InChI=1S/C20H20N6O/c1-11(
    2)26-19-16(10-22-26)15(8-
    18(24-19)12-3-4-12)20(27)
    23-14-5-6-17-13(7-14)9-21
    -25-17/h5-12H,3-4H2,1-2H3
    ,(H,21,25)(H,23,27);
    PXRSIUNAVCSATM-UHFFFAOYSA-N    		 CC(C)n1c2c(cn1)c(cc(n2)C3CC3)C(=O)Nc4ccc
    5c(c4)cn[nH]5; CC(C)n1ncc2c1nc(cc2C(=O)N
    c3ccc4[nH]ncc4c3)C5CC5    		 6-cyclopropyl-~{N}-(1~{H}-indazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide
    45966
    WJM
    ZINC000035889362    		 1 C11 H15 N3 O3 InChI=1S/C11H15N3O3/c12-1
    0(15)8-13-3-5-14(6-4-13)1
    1(16)9-2-1-7-17-9/h1-2,7H
    ,3-6,8H2,(H2,12,15);
    ZHALJTYSCWNFOY-UHFFFAOYSA-N    		 N1(CCN(CC1)C(=O)c2ccco2)CC(N)=O; c1cc(oc
    1)C(=O)N2CCN(CC2)CC(=O)N; NC(=O)CN1CCN(C
    C1)C(=O)c2occc2    		 2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide
    45967
    WJN
    CHEMBL1337519
    ZINC000001033551    		 2 C14 H12 F3 N3 O3 S InChI=1S/C14H12F3N3O3S/c1
    5-14(16,17)9-1-3-10(4-2-9
    )19-13(21)20-11-5-7-12(8-
    6-11)24(18,22)23/h1-8H,(H
    2,18,22,23)(H2,19,20,21);
    PTTQRLLAHZHAEV-UHFFFAOYSA-N    		 O=S(N)(=O)c1ccc(NC(=O)Nc2ccc(cc2)C(F)(F)
    F)cc1; N[S](=O)(=O)c1ccc(NC(=O)Nc2ccc(cc
    2)C(F)(F)F)cc1; c1cc(ccc1C(F)(F)F)NC(=O)
    Nc2ccc(cc2)S(=O)(=O)N    		 4-{[4-(trifluoromethyl)phenyl]carbamamido}benzene-1-sulfonamide
    45968
    WJO
    CHEMBL5403395    		 2 C24 H33 N3 O5 InChI=1S/C24H33N3O5/c28-1
    6-21-23(30)24(31)22(29)15
    -27(21)14-18-3-1-17(2-4-1
    8)13-25-19-5-7-20(8-6-19)
    26-9-11-32-12-10-26/h1-8,
    21-25,28-31H,9-16H2/t21-,
    22+,23-,24-/m1/s1;
    HPZPDVLNVNESAM-UEQSERJNSA-N    		 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc
    2ccc(CNc3ccc(cc3)N4CCOCC4)cc2; c1cc(ccc1
    CNc2ccc(cc2)N3CCOCC3)CN4CC(C(C(C4CO)O)O)
    O; OCC1C(O)C(O)C(O)CN1Cc1ccc(cc1)CNc1ccc
    (cc1)N1CCOCC1; c1cc(ccc1CNc2ccc(cc2)N3CC
    OCC3)CN4C[C@@H]([C@H]([C@@H]([C@H]4CO)O)
    O)O; OC[CH]1[CH](O)[CH](O)[CH](O)CN1Cc2c
    cc(CNc3ccc(cc3)N4CCOCC4)cc2    		 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(4-{[4-(morpholin-4-yl)anilino]methyl}phenyl)methyl]piperidine-3,4,5-triol
    45969
    WJP    		 6 C26 H48 O7 P2 InChI=1S/C26H48O7P2/c1-22
    (2)12-8-13-23(3)14-9-15-2
    4(4)16-10-17-25(5)18-11-1
    9-26(6)20-21-32-35(29,30)
    33-34(27,28)31-7/h12,14,1
    6,18,26H,8-11,13,15,17,19
    -21H2,1-7H3,(H,27,28)(H,2
    9,30)/b23-14+,24-16+,25-1
    8-/t26-/m1/s1;
    GDOCHZBDTMOKKR-FEJNUDJDSA-N    		 C[C@H](CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/
    CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC; CO[P](
    O)(=O)O[P](O)(=O)OCC[CH](C)CCC=C(C)CCC=C
    (C)CCC=C(C)CCC=C(C)C; CC(CC[C@H]=C(CC\C=
    C(/C)CC\C=C(\CC[C@H]=C(C)C)C)C)CCOP(=O)(
    O)OP(OC)(=O)O; CC(CCC=C(C)CCC=C(C)CCC=C(
    C)CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC; CO[P
    ](O)(=O)O[P](O)(=O)OCC[C@H](C)CC/C=C(/C)
    CC\C=C(/C)CC\C=C(/C)CCC=C(C)C    		 methyl (3R,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl dihydrogen diphosphate;
    dolichol-pp
    45970
    WJQ    		 1 C12 H10 Br N O4 S InChI=1S/C12H10BrNO4S/c13
    -8-3-1-2-7(4-8)9-17-5-12(
    6-18-9)10(15)14-11(16)19-
    12/h1-4,9H,5-6H2,(H,14,15
    ,16)/t9-,12+;
    LCJOZZRUPQYHNU-WVSHTKLVSA-N    		 c1cc(cc(c1)Br)C2OCC3(CO2)C(=O)NC(=O)S3;
    Brc1cccc(c1)[CH]2OC[C]3(CO2)SC(=O)NC3=O;
    Brc1cccc(c1)C1OCC2(CO1)SC(=O)NC2=O; Brc
    1cccc(c1)[C@@H]2OC[C@@]3(CO2)SC(=O)NC3=O    		 (5s,8s)-8-(3-bromophenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-2,4-dione
    45971
    WJR    		 2 C114 H199 N3 O54 P2 InChI=1S/C114H199N3O54P2/
    c1-9-16-23-29-32-33-35-40
    -47-54-85(131)157-73(52-4
    5-39-34-30-24-17-10-2)59-
    88(134)163-103-91(117-83(
    129)58-72(51-43-37-27-20-
    13-5)158-86(132)55-70(123
    )49-42-36-26-19-12-4)106(
    154-66-80-94(137)102(162-
    87(133)56-69(122)48-41-22
    -15-7)90(108(160-80)171-1
    73(151,152)153)116-82(128
    )57-71(50-44-38-31-25-18-
    11-3)156-84(130)53-46-28-
    21-14-6)161-81(101(103)17
    0-172(148,149)150)67-155-
    112(109(142)143)62-79(165
    -113(110(144)145)60-74(12
    4)92(135)97(166-113)75(12
    5)63-118)100(99(168-112)7
    7(127)65-120)169-114(111(
    146)147)61-78(93(136)98(1
    67-114)76(126)64-119)159-
    107-89(115-68(8)121)95(13
    8)96(139)104(164-107)105(
    140)141/h69-81,89-104,106
    -108,118-120,122-127,135-
    139H,9-67H2,1-8H3,(H,115,
    121)(H,116,128)(H,117,129
    )(H,140,141)(H,142,143)(H
    ,144,145)(H,146,147)(H2,1
    48,149,150)(H2,151,152,15
    3)/t69-,70-,71-,72+,73+,7
    4-,75-,76-,77-,78-,79-,80
    -,81-,89-,90-,91-,92-,93-
    ,94-,95-,96+,97-,98-,99-,
    100-,101-,102-,103-,104+,
    106-,107-,108-,112-,113-,
    114+/m1/s1;
    CKLRQXJUGMYJLR-FKAAXFFISA-N    		 CCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCC)CC(=O)
    O[C@@H]1[C@@H](NC(=O)C[C@H](CCCCCCC)OC(=
    O)C[C@H](O)CCCCCCC)[C@H](OC[C@H]2O[C@H](
    O[P](O)(O)=O)[C@H](NC(=O)C[C@@H](CCCCCCC
    C)OC(=O)CCCCCC)[C@@H](OC(=O)C[C@H](O)CCC
    CC)[C@@H]2O)O[C@H](CO[C@@]3(C[C@@H](O[C@
    @]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)
    CO)C(O)=O)[C@@H](O[C@@]5(C[C@@H](O[C@@H]
    6O[C@@H]([C@@H](O)[C@H](O)[C@H]6NC(C)=O)
    C(O)=O)[C@@H](O)[C@H](O5)[C@H](O)CO)C(O)
    =O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@H]1O[P]
    (O)(O)=O; CCCCCCCCCCCC(=O)OC(CCCCCCCCC)C
    C(=O)OC1C(C(OC(C1OP(=O)(O)O)COC2(CC(C(C(
    O2)C(CO)O)OC3(CC(C(C(O3)C(CO)O)O)OC4C(C(
    C(C(O4)C(=O)O)O)O)NC(=O)C)C(=O)O)OC5(CC(
    C(C(O5)C(CO)O)O)O)C(=O)O)C(=O)O)OCC6C(C(
    C(C(O6)OP(=O)(O)O)NC(=O)CC(CCCCCCCC)OC(=
    O)CCCCCC)OC(=O)CC(CCCCC)O)O)NC(=O)CC(CCC
    CCCC)OC(=O)CC(CCCCCCC)O; CCCCCCCCCCCC(=O
    )O[C@@H](CCCCCCCCC)CC(=O)O[C@@H]1[C@H]([
    C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(
    C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@]
    3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[
    C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O
    )O)O)NC(=O)C)C(=O)O)O[C@@]5(C[C@H]([C@H]
    ([C@H](O5)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)
    OC[C@@H]6[C@H]([C@@H]([C@H]([C@H](O6)OP(
    =O)(O)O)NC(=O)C[C@@H](CCCCCCCC)OC(=O)CCC
    CCC)OC(=O)C[C@@H](CCCCC)O)O)NC(=O)C[C@H]
    (CCCCCCC)OC(=O)C[C@@H](CCCCCCC)O; CCCCCC
    CCCCCC(=O)O[CH](CCCCCCCCC)CC(=O)O[CH]1[C
    H](NC(=O)C[CH](CCCCCCC)OC(=O)C[CH](O)CCC
    CCCC)[CH](OC[CH]2O[CH](O[P](O)(O)=O)[CH]
    (NC(=O)C[CH](CCCCCCCC)OC(=O)CCCCCC)[CH](
    OC(=O)C[CH](O)CCCCC)[CH]2O)O[CH](CO[C]3(
    C[CH](O[C]4(C[CH](O)[CH](O)[CH](O4)[CH](
    O)CO)C(O)=O)[CH](O[C]5(C[CH](O[CH]6O[CH]
    ([CH](O)[CH](O)[CH]6NC(C)=O)C(O)=O)[CH](
    O)[CH](O5)[CH](O)CO)C(O)=O)[CH](O3)[CH](
    O)CO)C(O)=O)[CH]1O[P](O)(O)=O    		 (2~{R},4~{R},5~{R},6~{R})-2-[(2~{R},4~{R},5~{R},6~{R})-5-[(2~{S},4~{R},5~{R},6~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-acetamido-6-carboxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-5-oxidanyl-oxan-2-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-4-[(3~{S})-3-dodecanoyloxydodecanoyl]oxy-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-heptanoyloxyundecanoyl]amino]-3-oxidanyl-4-[(3~{R})-3-oxidanyloctanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-5-[[(3~{S})-3-[(3~{R})-3-oxidanyldecanoyl]oxydecanoyl]amino]-3-phosphonooxy-oxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4,5-bis(oxidanyl)oxane-2-carboxylic acid
    45972
    WJS    		 2 C24 H20 N O9 P InChI=1S/C24H50NO9P/c1-2-
    3-4-5-6-7-8-9-10-11-12-13
    -14-15-16-17-23(27)32-18-
    21(26)19-33-35(30,31)34-2
    0-22(25)24(28)29/h21-22,2
    6,35H,2-20H2,1,25H3,(H,28
    ,29)(H,30,31)/t21-,22+/m1
    /s1;
    JFEXCESBNOAOBB-YADHBBJMSA-N    		 [C][C][C][C][C][C][C][C][CH][CH][CH][CH]
    [CH][C][C][C][C]C(=O)OCC(CO[PH](=O)(O)OC
    C(C(=O)O)[NH3])O; [C][C][C][C][C][C][C][
    C][CH][CH][CH][CH][CH][C][C][C][C]C(=O)O
    C[C@H](CO[PH](=O)(O)OC[C@@H](C(=O)O)[NH3
    ])O; [C][C][C][C][C][C][C][C][CH][CH][CH
    ][CH][CH][C][C][C][C]C(=O)OC[CH](O)CO[PH
    ](O)(=O)OC[CH]([NH3])C(O)=O; [C][C][C][C
    ][C][C][C][C][CH][CH][CH][CH][CH][C][C][
    C][C]C(=O)OC[C@@H](O)CO[PH](O)(=O)OC[C@H
    ]([NH3])C(O)=O    		 (2~{S})-2-$l^{4}-azanyl-3-[[(2~{R})-3-octadecanoyloxy-2-oxidanyl-propoxy]-oxidanyl-oxidanylidene-$l^{6}-phosphanyl]oxy-propanoic acid
    45973
    WJT
    CHEMBL5419126    		 2 C25 H30 N4 O6 S InChI=1S/C25H30N4O6S/c1-3
    6(34,35)20-10-18(21-3-2-8
    -27-28-21)9-19(11-20)26-1
    2-16-4-6-17(7-5-16)13-29-
    14-23(31)25(33)24(32)22(2
    9)15-30/h2-11,22-26,30-33
    H,12-15H2,1H3/t22-,23+,24
    -,25-/m1/s1;
    JBLOSSAOGRTETD-ZFFYZDHPSA-N    		 CS(=O)(=O)c1cc(cc(c1)NCc2ccc(cc2)CN3CC(C
    (C(C3CO)O)O)O)c4cccnn4; C[S](=O)(=O)c1cc
    (NCc2ccc(CN3C[CH](O)[CH](O)[CH](O)[CH]3C
    O)cc2)cc(c1)c4cccnn4; CS(=O)(=O)c1cc(cc(
    c1)NCc2ccc(cc2)CN3C[C@@H]([C@H]([C@@H]([
    C@H]3CO)O)O)O)c4cccnn4; CS(=O)(=O)c1cc(c
    c(c1)NCc1ccc(cc1)CN1CC(O)C(O)C(O)C1CO)c1
    cccnn1; C[S](=O)(=O)c1cc(NCc2ccc(CN3C[C@
    H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)cc(c1
    )c4cccnn4    		 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[4-({[(5P)-3-(methanesulfonyl)-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol
    45974
    WJU
    CHEMBL3889982    		 1 C22 H19 Cl N4 O2 InChI=1S/C22H19ClN4O2/c23
    -15-9-10-17-16(13-15)18(1
    4-7-3-1-4-8-14)19(21-25-2
    6-22(28)29-21)20(24-17)27
    -11-5-2-6-12-27/h1,3-4,7-
    10,13H,2,5-6,11-12H2,(H,2
    6,28);
    KKPOBHHCNGNCLR-UHFFFAOYSA-N    		 Clc1ccc2nc(N3CCCCC3)c(C4=NNC(=O)O4)c(c5c
    cccc5)c2c1; O=C1NN=C(O1)c1c(nc2ccc(Cl)cc
    2c1c1ccccc1)N1CCCCC1; c1ccc(cc1)c2c3cc(c
    cc3nc(c2C4=NNC(=O)O4)N5CCCCC5)Cl    		 (5M)-5-[6-chloro-4-phenyl-2-(piperidin-1-yl)quinolin-3-yl]-1,3,4-oxadiazol-2(3H)-one
    45975
    WJV
    CHEMBL4753474    		 1 C20 H26 N4 O2 S InChI=1S/C20H26N4O2S/c1-1
    5-17(6-5-16-7-10-21-11-8-
    16)27-19(23-15)24-18(25)2
    2-12-14-26-13-9-20(2,3)4/
    h7-8,10-11H,9,12-14H2,1-4
    H3,(H2,22,23,24,25);
    LLAXZOBGRHVCCF-UHFFFAOYSA-N    		 Cc1c(sc(n1)NC(=O)NCCOCCC(C)(C)C)C#Cc2ccn
    cc2; Cc1nc(NC(=O)NCCOCCC(C)(C)C)sc1C#Cc2
    ccncc2; Cc1nc(NC(NCCOCCC(C)(C)C)=O)sc1C#
    Cc2ccncc2    		 N-[2-(3,3-dimethylbutoxy)ethyl]-N'-{4-methyl-5-[(pyridin-4-yl)ethynyl]-1,3-thiazol-2-yl}urea
    45976
    WJW    		 2 C114 H199 N3 O54 P2 InChI=1S/C114H199N3O54P2/
    c1-9-16-23-29-32-33-36-40
    -47-54-85(131)157-73(52-4
    5-39-35-31-25-18-11-3)59-
    88(134)163-103-91(117-83(
    129)58-72(51-44-37-26-19-
    12-4)158-86(132)55-70(123
    )49-42-38-34-30-24-17-10-
    2)106(154-66-80-94(137)10
    2(162-87(133)56-69(122)48
    -41-22-15-7)90(108(160-80
    )171-173(151,152)153)116-
    82(128)57-71(50-43-27-20-
    13-5)156-84(130)53-46-28-
    21-14-6)161-81(101(103)17
    0-172(148,149)150)67-155-
    112(109(142)143)62-79(165
    -113(110(144)145)60-74(12
    4)92(135)97(166-113)75(12
    5)63-118)100(99(168-112)7
    7(127)65-120)169-114(111(
    146)147)61-78(93(136)98(1
    67-114)76(126)64-119)159-
    107-89(115-68(8)121)95(13
    8)96(139)104(164-107)105(
    140)141/h69-81,89-104,106
    -108,118-120,122-127,135-
    139H,9-67H2,1-8H3,(H,115,
    121)(H,116,128)(H,117,129
    )(H,140,141)(H,142,143)(H
    ,144,145)(H,146,147)(H2,1
    48,149,150)(H2,151,152,15
    3)/t69-,70-,71-,72+,73+,7
    4-,75-,76-,77-,78-,79-,80
    -,81-,89-,90-,91-,92-,93-
    ,94-,95-,96+,97-,98-,99-,
    100-,101-,102-,103-,104+,
    106-,107-,108-,112-,113-,
    114+/m1/s1;
    YMSQNHIIBFGVEI-FKAAXFFISA-N    		 CCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCC)CC(=O)
    O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O
    )(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@
    @H](CO)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[
    C@@H](CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H](
    [C@H](O4)C(=O)O)O)O)NC(=O)C)C(=O)O)O[C@@
    ]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O
    )C(=O)O)C(=O)O)OC[C@@H]6[C@H]([C@@H]([C@
    H]([C@H](O6)OP(=O)(O)O)NC(=O)C[C@@H](CCC
    CCC)OC(=O)CCCCCC)OC(=O)C[C@@H](CCCCC)O)O
    )NC(=O)C[C@H](CCCCCCC)OC(=O)C[C@@H](CCCC
    CCCCC)O; CCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC
    (=O)OC1C(C(OC(C1OP(=O)(O)O)COC2(CC(C(C(O
    2)C(CO)O)OC3(CC(C(C(O3)C(CO)O)O)OC4C(C(C
    (C(O4)C(=O)O)O)O)NC(=O)C)C(=O)O)OC5(CC(C
    (C(O5)C(CO)O)O)O)C(=O)O)C(=O)O)OCC6C(C(C
    (C(O6)OP(=O)(O)O)NC(=O)CC(CCCCCC)OC(=O)C
    CCCCC)OC(=O)CC(CCCCC)O)O)NC(=O)CC(CCCCCC
    C)OC(=O)CC(CCCCCCCCC)O; CCCCCCCCCCCC(=O)
    O[C@@H](CCCCCCCCC)CC(=O)O[C@@H]1[C@@H](N
    C(=O)C[C@H](CCCCCCC)OC(=O)C[C@H](O)CCCCC
    CCCC)[C@H](OC[C@H]2O[C@H](O[P](O)(O)=O)[
    C@H](NC(=O)C[C@@H](CCCCCC)OC(=O)CCCCCC)[
    C@@H](OC(=O)C[C@H](O)CCCCC)[C@@H]2O)O[C@
    H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C
    @@H](O)[C@H](O4)[C@H](O)CO)C(O)=O)[C@@H]
    (O[C@@]5(C[C@@H](O[C@@H]6O[C@@H]([C@@H](
    O)[C@H](O)[C@H]6NC(C)=O)C(O)=O)[C@@H](O)
    [C@H](O5)[C@H](O)CO)C(O)=O)[C@H](O3)[C@H
    ](O)CO)C(O)=O)[C@H]1O[P](O)(O)=O; CCCCCC
    CCCCCC(=O)O[CH](CCCCCCCCC)CC(=O)O[CH]1[C
    H](NC(=O)C[CH](CCCCCCC)OC(=O)C[CH](O)CCC
    CCCCCC)[CH](OC[CH]2O[CH](O[P](O)(O)=O)[C
    H](NC(=O)C[CH](CCCCCC)OC(=O)CCCCCC)[CH](
    OC(=O)C[CH](O)CCCCC)[CH]2O)O[CH](CO[C]3(
    C[CH](O[C]4(C[CH](O)[CH](O)[CH](O4)[CH](
    O)CO)C(O)=O)[CH](O[C]5(C[CH](O[CH]6O[CH]
    ([CH](O)[CH](O)[CH]6NC(C)=O)C(O)=O)[CH](
    O)[CH](O5)[CH](O)CO)C(O)=O)[CH](O3)[CH](
    O)CO)C(O)=O)[CH]1O[P](O)(O)=O    		 (2~{R},4~{R},5~{R},6~{R})-2-[(2~{R},4~{R},5~{R},6~{R})-5-[(2~{S},4~{R},5~{R},6~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-acetamido-6-carboxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-5-oxidanyl-oxan-2-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-4-[(3~{S})-3-dodecanoyloxydodecanoyl]oxy-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-heptanoyloxynonanoyl]amino]-3-oxidanyl-4-[(3~{R})-3-oxidanyloctanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-5-[[(3~{S})-3-[(3~{R})-3-oxidanyldodecanoyl]oxydecanoyl]amino]-3-phosphonooxy-oxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4,5-bis(oxidanyl)oxane-2-carboxylic acid
    45977
    WJX
    CHEMBL4298128
    DB15444    		 3 C26 H34 F3 N7 O4 S InChI=1S/C26H34F3N7O4S/c1
    -16-12-25(5,6)35(13-16)22
    -18(23(37)33-41(38,39)19-
    14-34(7)31-17(19)2)8-9-20
    (30-22)36-11-10-21(32-36)
    40-15-24(3,4)26(27,28)29/
    h8-11,14,16H,12-13,15H2,1
    -7H3,(H,33,37)/t16-/m0/s1;
    MVRHVFSOIWFBTE-INIZCTEOSA-N    		 C[CH]1CN(c2nc(ccc2C(=O)N[S](=O)(=O)c3cn(
    C)nc3C)n4ccc(OCC(C)(C)C(F)(F)F)n4)C(C)(C
    )C1; C[C@@H]1CN(c2nc(ccc2C(=O)N[S](=O)(=
    O)c3cn(C)nc3C)n4ccc(OCC(C)(C)C(F)(F)F)n4
    )C(C)(C)C1; Cc1c(cn(n1)C)S(=O)(=O)NC(=O)
    c2ccc(nc2N3C[C@H](CC3(C)C)C)n4ccc(n4)OCC
    (C)(C)C(F)(F)F; Cc1c(cn(n1)C)S(=O)(=O)NC
    (=O)c2ccc(nc2N3CC(CC3(C)C)C)n4ccc(n4)OCC
    (C)(C)C(F)(F)F; O=S(=O)(NC(=O)c1ccc(nc1N
    1CC(C)CC1(C)C)n1ccc(OCC(C)(C)C(F)(F)F)n1
    )c1cn(C)nc1C    		 (6P)-N-(1,3-dimethyl-1H-pyrazole-4-sulfonyl)-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;
    Elexacaftor
    45978
    WJZ
    ZINC000000155905    		 2 C5 H9 N O3 S InChI=1S/C5H9NO3S/c1-3(10
    )5(9)6-2-4(7)8/h3,10H,2H2
    ,1H3,(H,6,9)(H,7,8)/t3-/m
    0/s1;
    YTGJWQPHMWSCST-VKHMYHEASA-N    		 C[C@H](S)C(=O)NCC(O)=O; C[CH](S)C(=O)NCC
    (O)=O; CC(C(=O)NCC(=O)O)S; C[C@@H](C(=O)
    NCC(=O)O)S    		 TIOPRONIN;
    THIOLA
    45979
    WK0    		 1 C18 H18 Br N O2 InChI=1S/C18H18BrNO2/c1-2
    0-10-9-14(18(21)22)17(12-
    5-3-2-4-6-12)15-11-13(19)
    7-8-16(15)20/h2-8,11,14,1
    7H,9-10H2,1H3,(H,21,22)/t
    14-,17+/m0/s1;
    WJZZTZPIRQIIJA-WMLDXEAASA-N    		 CN1CCC(C(c2c1ccc(c2)Br)c3ccccc3)C(=O)O;
    O=C(O)C1CCN(C)c2ccc(Br)cc2C1c1ccccc1; CN
    1CC[C@@H]([C@H](c2c1ccc(c2)Br)c3ccccc3)C
    (=O)O; CN1CC[CH]([CH](c2ccccc2)c3cc(Br)c
    cc13)C(O)=O; CN1CC[C@@H]([C@@H](c2ccccc2
    )c3cc(Br)ccc13)C(O)=O    		 (4S,5S)-7-bromo-1-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid
    45980
    WK1    		 1 C25 H35 N O6 InChI=1S/C25H35NO6/c1-6-1
    3(3)16-8-7-15-10-12(2)9-1
    4(4)18(15)19(16)22(28)20-
    21(27)17(26-23(20)29)11-2
    5(5,32)24(30)31/h6-8,12,1
    4-19,28,32H,9-11H2,1-5H3,
    (H,26,29)(H,30,31)/b13-6+
    ,22-20+/t12-,14+,15-,16+,
    17-,18-,19-,25-/m0/s1;
    AVZATKWNGXCSDN-RQCLIRHHSA-N    		 CC=C(C)C1C=CC2CC(CC(C2C1C(=C3C(=O)C(NC3=
    O)CC(C)(C(=O)O)O)O)C)C; C\C=C(C)\[C@H]1C
    =C[C@H]2C[C@@H](C)C[C@@H](C)[C@@H]2[C@H]
    1C(\O)=C3/C(=O)N[C@@H](C[C@](C)(O)C(O)=O
    )C3=O; C/C=C(\C)/[C@H]1C=C[C@H]2C[C@H](C
    [C@H]([C@@H]2[C@H]1/C(=C\3/C(=O)[C@@H](N
    C3=O)C[C@@](C)(C(=O)O)O)/O)C)C; CC=C(C)[
    CH]1C=C[CH]2C[CH](C)C[CH](C)[CH]2[CH]1C(
    O)=C3C(=O)N[CH](C[C](C)(O)C(O)=O)C3=O    		 (2S)-3-[(2S,4E)-4-[[(1R,2S,4aR,6S,8R,8aS)-2-[(E)-but-2-en-2-yl]-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-oxidanyl-methylidene]-3,5-bis(oxidanylidene)pyrrolidin-2-yl]-2-methyl-2-oxidanyl-propanoic acid
    45981
    WK2    		 14 C20 H21 N3 O InChI=1S/C20H21N3O/c1-13-
    9-20(21)22-18-11-15(3-5-1
    7(13)18)14-4-6-19-16(10-1
    4)12-23(2)7-8-24-19/h3-6,
    9-11H,7-8,12H2,1-2H3,(H2,
    21,22);
    KQYBEJZTISOXTM-UHFFFAOYSA-N    		 CN1CCOc2ccc(cc2C1)c3ccc4c(C)cc(N)nc4c3;
    Cc1cc(nc2c1ccc(c2)c3ccc4c(c3)CN(CCO4)C)N
    ; Nc1nc2cc(ccc2c(C)c1)c1ccc2OCCN(C)Cc2c1    		 (7M)-4-methyl-7-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinolin-2-amine
    45982
    WK3
    CHEMBL1738972
    DB18588
    ZINC000001601437    		 5 C21 H29 N2 O InChI=1S/C21H28N2O/c1-5-2
    3(6-2,15-19-13-8-7-9-14-1
    9)16-20(24)22-21-17(3)11-
    10-12-18(21)4/h7-14H,5-6,
    15-16H2,1-4H3/p+1;
    ZFQMTVNLDNXRNQ-UHFFFAOYSA-O    		 CC[N+](CC)(Cc1ccccc1)CC(=O)Nc2c(cccc2C)C
    ; O=C(Nc1c(C)cccc1C)C[N+](Cc1ccccc1)(CC)
    CC; CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc2cc
    ccc2    		 N-benzyl-2-(2,6-dimethylanilino)-N,N-diethyl-2-oxoethan-1-aminium
    45983
    WK4
    ZINC000000387415    		 1 C8 H13 N3 O2 InChI=1S/C8H13N3O2/c1-10(
    2)8(12)13-6-5-11-4-3-9-7-
    11/h3-4,7H,5-6H2,1-2H3;
    WSDMJRGHLMKKID-UHFFFAOYSA-N    		 CN(C)C(=O)OCCn1ccnc1; c1cncn1CCOC(=O)N(C
    )C    		 2-(1H-imidazol-1-yl)ethyl dimethylcarbamate
    45984
    WK5    		 1 C20 H18 N O4 InChI=1S/C20H18NO4/c1-12-
    10-18-19(16-11-15(24-3)8-
    9-17(16)25-18)20(21(12)22
    )13-4-6-14(23-2)7-5-13/h4
    -11,22H,1-3H3;
    KFTZMBXBOCZEMA-UHFFFAOYSA-N    		 COc1ccc(cc1)c2c3c(oc4ccc(OC)cc34)cc(C)[n
    ]2O; CC1=Cc2c(c3cc(ccc3o2)OC)C(=[N]1O)c4
    ccc(cc4)OC    		 8-methoxy-1-(4-methoxyphenyl)-3-methyl-2-oxidanyl-[1]benzofuro[3,2-c]pyridine
    45985
    WK6    		 6 C18 H24 N4 O6 S2 InChI=1S/C18H24N4O6S2/c19
    -12(17(27)28)6-7-14(23)22
    -13(16(26)20-9-15(24)25)1
    0-30-18(29)21-8-11-4-2-1-
    3-5-11/h1-5,12-13H,6-10,1
    9H2,(H,20,26)(H,21,29)(H,
    22,23)(H,24,25)(H,27,28)/
    t12-,13+/m0/s1;
    MGUPJNNTVYXHBZ-QWHCGFSZSA-N    		 c1ccc(cc1)CNC(=S)SCC(C(=O)NCC(=O)O)NC(=O
    )CCC(C(=O)O)N; N[C@@H](CCC(=O)N[C@H](CSC
    (=S)NCc1ccccc1)C(=O)NCC(O)=O)C(O)=O; c1c
    cc(cc1)CNC(=S)SC[C@@H](C(=O)NCC(=O)O)NC(
    =O)CC[C@@H](C(=O)O)N; O=C(O)C(N)CCC(=O)N
    C(CSC(=S)NCc1ccccc1)C(=O)NCC(=O)O; N[CH]
    (CCC(=O)N[CH](CSC(=S)NCc1ccccc1)C(=O)NCC
    (O)=O)C(O)=O    		 L-gamma-glutamyl-S-(benzylcarbamothioyl)-L-cysteinylglycine
    45986
    WK7
    CHEMBL1482033
    ZINC000005616215    		 2 C11 H12 F N3 InChI=1S/C11H12FN3/c12-10
    -7-9(8-13)1-2-11(10)15-5-
    3-14-4-6-15/h1-2,7,14H,3-
    6H2;
    VMOBEAUQUPPPON-UHFFFAOYSA-N    		 c1cc(c(cc1C#N)F)N2CCNCC2; C2N(c1c(F)cc(C
    #N)cc1)CCNC2; Fc1cc(ccc1N2CCNCC2)C#N    		 3-fluoro-4-(piperazin-1-yl)benzonitrile
    45987
    WK9    		 1 C18 H25 N O5 S2 InChI=1S/C18H25NO5S2/c1-2
    4-18(23)14-12(13-7-4-8-25
    -13)9-26-16(14)19-15(20)1
    0-5-2-3-6-11(10)17(21)22/
    h10-11,25-26H,2-9H2,1H3,(
    H,19,20)(H,21,22)/t10-,11
    +/m0/s1;
    HVVXCXSHYYKYKR-WDEREUQCSA-N    		 COC(=O)C1=C(CS=C1NC(=O)[C@H]2CCCC[C@H]2C
    (=O)O)C3=SCCC3; COC(=O)C1=C(C[SH]=C1NC(=
    O)[C@H]2CCCC[C@H]2C(O)=O)C3=[SH]CCC3; CO
    C(=O)C1=C(CS=C1NC(=O)C2CCCCC2C(=O)O)C3=S
    CCC3; COC(=O)C1=C(C[SH]=C1NC(=O)[CH]2CCC
    C[CH]2C(O)=O)C3=[SH]CCC3; O=C(O)C1CCCCC1
    C(=O)NC1=SCC(C2=SCCC2)=C1C(=O)OC    		 (1R,2S)-2-{[(2M)-4'-(methoxycarbonyl)-4,5-dihydro-2'H,3H-[2,3'-bi-1lambda~4~-thiophen]-5'-yl]carbamoyl}cyclohexane-1-carboxylic acid
    45988
    WKA
    ZINC000000291833    		 4 C8 H7 N3 O2 InChI=1S/C8H7N3O2/c1-5(12
    )9-6-3-2-4-7-8(6)11-13-10
    -7/h2-4H,1H3,(H,9,12);
    JJHRQXVBTBBRGJ-UHFFFAOYSA-N    		 CC(=O)Nc1cccc2nonc12; CC(=O)Nc1cccc2c1no
    n2; n2c1c(NC(C)=O)cccc1no2    		 N-(2,1,3-benzoxadiazol-4-yl)acetamide
    45989
    WKC
    CHEMBL5835276    		 1 C25 H34 N8 O2 InChI=1S/C25H34N8O2/c1-31
    -13-14-33(25(31)35)20-3-2
    -12-32(16-20)21-15-28-22(
    23(26)34)24(30-21)29-19-6
    -4-17(5-7-19)18-8-10-27-1
    1-9-18/h4-7,15,18,20,27H,
    2-3,8-14,16H2,1H3,(H2,26,
    34)(H,29,30)/t20-/m1/s1;
    JCGXVYWABUYORV-HXUWFJFHSA-N    		 NC(=O)c1ncc(nc1Nc1ccc(cc1)C1CCNCC1)N1CCC
    C(C1)N1CCN(C)C1=O; CN1CCN(C1=O)C2CCCN(C2
    )c3cnc(c(n3)Nc4ccc(cc4)C5CCNCC5)C(=O)N;
    CN1CCN([CH]2CCCN(C2)c3cnc(C(N)=O)c(Nc4cc
    c(cc4)C5CCNCC5)n3)C1=O; CN1CCN(C1=O)[C@@
    H]2CCCN(C2)c3cnc(c(n3)Nc4ccc(cc4)C5CCNCC
    5)C(=O)N; CN1CCN([C@@H]2CCCN(C2)c3cnc(C(
    N)=O)c(Nc4ccc(cc4)C5CCNCC5)n3)C1=O    		 5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-[4-(piperidin-4-yl)anilino]pyrazine-2-carboxamide
    45990
    WKD
    ZINC000020297690    		 1 C10 H10 N2 O2 InChI=1S/C10H10N2O2/c1-7(
    10(12)13)14-9-4-2-8(6-11)
    3-5-9/h2-5,7H,1H3,(H2,12,
    13)/t7-/m1/s1;
    JHIGQTTZYWLCKT-SSDOTTSWSA-N    		 CC(C(=O)N)Oc1ccc(cc1)C#N; C[C@H](C(=O)N)
    Oc1ccc(cc1)C#N; C[CH](Oc1ccc(cc1)C#N)C(N
    )=O; C[C@@H](Oc1ccc(cc1)C#N)C(N)=O; c1cc
    (OC(C)C(N)=O)ccc1C#N    		 (2R)-2-(4-cyanophenoxy)propanamide
    45991
    WKE    		 5 C11 H20 N2 O7 InChI=1S/C11H20N2O7/c1-4-
    7(13-10(18)6(16)3-14)9(17
    )8(11(19)20-4)12-5(2)15/h
    4,6-9,11,14,16-17,19H,3H2
    ,1-2H3,(H,12,15)(H,13,18)
    /t4-,6-,7-,8-,9+,11-/m1/s
    1;
    ZAABMPWLDGVWSW-VQYCFQGSSA-N    		 C[CH]1O[CH](O)[CH](NC(C)=O)[CH](O)[CH]1N
    C(=O)[CH](O)CO; C[C@H]1O[C@@H](O)[C@H](N
    C(C)=O)[C@@H](O)[C@@H]1NC(=O)[C@H](O)CO;
    CC1C(C(C(C(O1)O)NC(=O)C)O)NC(=O)C(CO)O;
    C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)
    NC(=O)C)O)NC(=O)[C@@H](CO)O    		 (2~{R})-~{N}-[(2~{R},3~{S},4~{S},5~{R},6~{R})-5-acetamido-2-methyl-4,6-bis(oxidanyl)oxan-3-yl]-2,3-bis(oxidanyl)propanamide
    45992
    WKF    		 7 C35 H39 N7 O3 S InChI=1S/C35H39N7O3S/c43-
    32(39-25-11-3-7-22-9-5-19
    -37-29(22)25)35(33(44)40-
    26-12-4-8-23-10-6-20-38-3
    0(23)26)16-14-24(15-17-35
    )36-18-2-1-13-28-31-27(21
    -46-28)41-34(45)42-31/h3-
    12,19-20,24,27-28,31,36H,
    1-2,13-18,21H2,(H,39,43)(
    H,40,44)(H2,41,42,45)/t27
    -,28-,31-/m0/s1;
    RCUCAUCKUVJHRT-QYDYLWNGSA-N    		 O=C1N[CH]2CS[CH](CCCCNC3CCC(CC3)(C(=O)Nc
    4cccc5cccnc45)C(=O)Nc6cccc7cccnc67)[CH]2
    N1; O=C1N[C@H]2CS[C@@H](CCCCNC3CCC(CC3)(
    C(=O)Nc4cccc5cccnc45)C(=O)Nc6cccc7cccnc6
    7)[C@H]2N1; c1cc2cccnc2c(c1)NC(=O)C3(CCC
    (CC3)NCCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N
    5)C(=O)Nc6cccc7c6nccc7; c1cc2cccnc2c(c1)
    NC(=O)C3(CCC(CC3)NCCCCC4C5C(CS4)NC(=O)N5
    )C(=O)Nc6cccc7c6nccc7    		 4-[4-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-~{N}1,~{N}1'-di(quinolin-8-yl)cyclohexane-1,1-dicarboxamide
    45993
    WKG
    ZINC000095403671    		 1 C13 H23 N O InChI=1S/C13H23NO/c1-12(1
    5)14-10-6-9-13(11-14)7-4-
    2-3-5-8-13/h2-11H2,1H3;
    JPZFTAQMOATKEN-UHFFFAOYSA-N    		 CC(=O)N1CCCC2(C1)CCCCCC2; C1C2(CCCCC1)CC
    CN(C(C)=O)C2; CC(=O)N1CCCC2(CCCCCC2)C1    		 1-(2-azaspiro[5.6]dodecan-2-yl)ethan-1-one
    45994
    WKH
    ZINC000035138951    		 1 C12 H16 F2 N2 O InChI=1S/C12H16F2N2O/c1-3
    -15-12(17)7-16-8(2)10-5-4
    -9(13)6-11(10)14/h4-6,8,1
    6H,3,7H2,1-2H3,(H,15,17)/
    t8-/m1/s1;
    MBDHDPFJMNIJOR-MRVPVSSYSA-N    		 CCNC(=O)CN[C@H](C)c1ccc(cc1F)F; CCNC(=O)
    CNC(C)c1ccc(cc1F)F; CCNC(=O)CN[C@H](C)c1
    ccc(F)cc1F; CCNC(=O)CN[CH](C)c1ccc(F)cc1
    F; Fc1cc(F)ccc1C(C)NCC(=O)NCC    		 N~2~-[(1R)-1-(2,4-difluorophenyl)ethyl]-N-ethylglycinamide
    45995
    WKI    		 1 C20 H15 Cl O3 InChI=1S/C20H15ClO3/c21-1
    6-9-10-18(15-6-4-5-14(11-
    15)12-20(22)23)19(13-16)2
    4-17-7-2-1-3-8-17/h1-11,1
    3H,12H2,(H,22,23);
    LVZMPQWPNLPPJY-UHFFFAOYSA-N    		 c1ccc(cc1)Oc2cc(ccc2c3cccc(c3)CC(=O)O)Cl
    ; Clc1cc(Oc2ccccc2)c(cc1)c1cc(CC(=O)O)cc
    c1; OC(=O)Cc1cccc(c1)c2ccc(Cl)cc2Oc3cccc
    c3    		 [(1M)-4'-chloro-2'-phenoxy[1,1'-biphenyl]-3-yl]acetic acid
    45996
    WKJ
    ZINC000000212917    		 1 C11 H14 Cl N O InChI=1S/C11H14ClNO/c12-1
    0-3-1-9(2-4-10)7-13-6-5-1
    1(14)8-13/h1-4,11,14H,5-8
    H2/t11-/m1/s1;
    NVBPYTSZAGPUJC-LLVKDONJSA-N    		 c1cc(ccc1CN2CC[C@H](C2)O)Cl; O[CH]1CCN(C
    1)Cc2ccc(Cl)cc2; c1cc(ccc1CN2CCC(C2)O)Cl
    ; O[C@@H]1CCN(C1)Cc2ccc(Cl)cc2; c2(ccc(C
    N1CCC(C1)O)cc2)Cl    		 (3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-ol
    45997
    WKK
    CHEMBL342173
    ZINC000169747768    		 6 C8 H7 B O2 S InChI=1S/C8H7BO2S/c10-9(1
    1)7-5-12-8-4-2-1-3-6(7)8/
    h1-5,10-11H;
    QVANIYYVZZLQJP-UHFFFAOYSA-N    		 OB(O)c1csc2ccccc12; OB(O)c1csc2ccccc21;
    B(c1csc2c1cccc2)(O)O    		 1-benzothiophen-3-ylboronic acid
    45998
    WKL    		 1 C9 H11 N3 O S InChI=1S/C9H11N3OS/c10-3-
    5-12(6-4-11)9(13)8-2-1-7-
    14-8/h1-2,7H,3,5-6,10H2;
    XDHJNESZDIBWEM-UHFFFAOYSA-N    		 O=C(N(CCN)CC#N)c1cccs1; c1cc(sc1)C(=O)N(
    CCN)CC#N; NCCN(CC#N)C(=O)c1sccc1    		 N-(2-aminoethyl)-N-(cyanomethyl)thiophene-2-carboxamide
    45999
    WKM
    ZINC000011958305    		 1 C9 H18 N2 O2 InChI=1S/C9H18N2O2/c1-7(2
    )8(10)9(12)11-3-5-13-6-4-
    11/h7-8H,3-6,10H2,1-2H3/t
    8-/m0/s1;
    GUDFDFVIXKMPIB-QMMMGPOBSA-N    		 CC(C)[CH](N)C(=O)N1CCOCC1; CC(C)C(C(=O)N
    1CCOCC1)N; CC(C)[C@@H](C(=O)N1CCOCC1)N;
    CC(C)[C@H](N)C(=O)N1CCOCC1; C1OCCN(C(C(C
    (C)C)N)=O)C1    		 (2S)-2-amino-3-methyl-1-(morpholin-4-yl)butan-1-one
    46000
    WKN    		 1 C17 H16 N2 O2 InChI=1S/C17H16N2O2/c1-12
    -7-8-13(9-14-11-17(20)19-
    18-14)10-16(12)21-15-5-3-
    2-4-6-15/h2-8,10-11H,9H2,
    1H3,(H2,18,19,20);
    GPXFNGBPPBGNJG-UHFFFAOYSA-N    		 Cc1ccc(Cc2cc(O)[nH]n2)cc1Oc3ccccc3; Cc1c
    cc(cc1Oc2ccccc2)Cc3cc([nH]n3)O; Cc1ccc(c
    c1Oc1ccccc1)Cc1cc(O)[NH]n1    		 3-[(4-methyl-3-phenoxyphenyl)methyl]-1H-pyrazol-5-ol
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).