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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    41201
    WRF
    CHEMBL311617
    ZINC000000967769    		 3 C12 H12 N InChI=1S/C12H12N/c1-13-9-
    7-12(8-10-13)11-5-3-2-4-6
    -11/h2-10H,1H3/q+1;
    FMGYKKMPNATWHP-UHFFFAOYSA-N    		 C[n+]1ccc(cc1)c2ccccc2; C[n+]1ccc(cc1)c1
    ccccc1    		 1-methyl-4-phenylpyridin-1-ium
    41202
    WRG
    CHEMBL493316
    ZINC000024974897    		 2 C20 H30 N6 O5 InChI=1S/C20H30N6O5/c1-13
    (27)24-15(10-7-11-23-19(2
    1)25-20(31)22-2)17(28)26(
    3)16(18(29)30)12-14-8-5-4
    -6-9-14/h4-6,8-9,15-16H,7
    ,10-12H2,1-3H3,(H,24,27)(
    H,29,30)(H4,21,22,23,25,3
    1)/t15-,16-/m0/s1;
    NXHZAKRRBAPHDQ-HOTGVXAUSA-N    		 CNC(=O)NC(=N)NCCC[C@H](NC(C)=O)C(=O)N(C)
    [C@@H](Cc1ccccc1)C(O)=O; O=C(NC)NC(=[N@H
    ])NCCCC(NC(=O)C)C(=O)N(C(C(=O)O)Cc1ccccc
    1)C; CC(=O)NC(CCCNC(=N)NC(=O)NC)C(=O)N(C
    )C(Cc1ccccc1)C(=O)O; [H]/N=C(\NCCC[C@@H]
    (C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O)NC(=O)
    C)/NC(=O)NC; CNC(=O)NC(=N)NCCC[CH](NC(C)
    =O)C(=O)N(C)[CH](Cc1ccccc1)C(O)=O    		 (2S)-2-[[(2S)-2-acetamido-5-[[N-(methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-methyl-amino]-3-phenyl-propanoic acid
    41203
    WRH    		 4 C19 H33 N3 O6 InChI=1S/C19H33N3O6/c1-5-
    9-20-17(25)14(23)11-15(24
    )21-16(12(3)6-2)18(26)22-
    10-7-8-13(22)19(27)28-4/h
    12-14,16,23H,5-11H2,1-4H3
    ,(H,20,25)(H,21,24)/t12-,
    13-,14-,16-/m0/s1;
    BPKXMNJKFGYWKB-YXWQFLTLSA-N    		 CCCNC(=O)C(CC(=O)NC(C(C)CC)C(=O)N1CCCC1C
    (=O)OC)O; CCCNC(=O)[CH](O)CC(=O)N[CH]([C
    H](C)CC)C(=O)N1CCC[CH]1C(=O)OC; CCCNC(=O
    )[C@@H](O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O
    )N1CCC[C@H]1C(=O)OC; CCCNC(=O)[C@H](CC(=
    O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(
    =O)OC)O    		 methyl (2S)-1-[(2S,3S)-3-methyl-2-[[(3S)-3-oxidanyl-4-oxidanylidene-4-(propylamino)butanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;
    CA-074 methyl ester (bound)
    41204
    WRI    		 11 C21 H23 N3 InChI=1S/C21H23N3/c1-13-1
    0-21(23)24-20-12-16(8-9-1
    7(13)20)15-7-6-14-4-2-3-5
    -19(22)18(14)11-15/h6-12,
    19H,2-5,22H2,1H3,(H2,23,2
    4)/t19-/m0/s1;
    GORDHKJSCQTIOT-IBGZPJMESA-N    		 NC1CCCCc2ccc(cc21)c1cc2nc(N)cc(C)c2cc1;
    Cc1cc(N)nc2cc(ccc12)c3ccc4CCCC[C@H](N)c4
    c3; Cc1cc(N)nc2cc(ccc12)c3ccc4CCCC[CH](N
    )c4c3; Cc1cc(nc2c1ccc(c2)c3ccc4c(c3)C(CC
    CC4)N)N; Cc1cc(nc2c1ccc(c2)c3ccc4c(c3)[C
    @H](CCCC4)N)N    		 (7M)-7-[(9S)-9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-4-methylquinolin-2-amine
    41205
    WRJ
    ZINC000002023861    		 1 C10 H9 N O2 InChI=1S/C10H9NO2/c11-10(
    12)8-5-7-3-1-2-4-9(7)13-6
    -8/h1-5H,6H2,(H2,11,12);
    UVEVMKODWDQIAN-UHFFFAOYSA-N    		 c1cccc2c1C=C(C(=O)N)CO2; NC(=O)C1=Cc2ccc
    cc2OC1; c1ccc2c(c1)C=C(CO2)C(=O)N    		 2H-1-benzopyran-3-carboxamide
    41206
    WRK    		 1 C43 H41 Fe N4 O5 InChI=1S/C43H42N4O5.Fe/c1
    -7-30-24(3)34-19-35-26(5)
    32(14-16-42(49)50)39(46-3
    5)22-41-33(15-17-43(51)52
    )27(6)40(47(41)23-29(48)1
    8-28-12-10-9-11-13-28)21-
    38-31(8-2)25(4)36(45-38)2
    0-37(30)44-34;/h7-13,19-2
    2H,1-2,14-18,23H2,3-6H3,(
    H3,44,45,46,49,50,51,52);
    /q;+2/p-1/b34-19-,35-19-,
    36-20-,37-20-,38-21-,39-2
    2-,40-21-,41-22-;;
    ISLBRLBQTVPQLF-SCENSBSMSA-M    		 Cc1c2n3c(c1C=C)/C=C\4/C(=C(C(=[N+]4CC(=O
    )Cc5ccccc5)/C=C\6/C(=C(C7=CC8=[N]([Fe]3N
    76)C(=C2)C(=C8C)C=C)C)CCC(=O)O)CCC(=O)O)
    C; CC1=C(CCC(O)=O)C2=CC3=[N+](CC(=O)Cc4c
    cccc4)C(=Cc5n6[Fe][N]2C1=CC7=NC(=Cc6c(C)
    c5C=C)C(=C7C)C=C)C(=C3CCC(O)=O)C; O=C(O)
    CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5C(C=C)=C(
    C)C=6C=C7C(C)=C(CCC(=O)O)C(=CC1=[N+]2CC(
    =O)Cc1ccccc1)N7[Fe](n43)N5=6; CC1=C(CCC(
    O)=O)\C2=C\C3=[N+](CC(=O)Cc4ccccc4)C(=C\
    c5n6[Fe][N@@]2C1=CC7=NC(=Cc6c(C)c5C=C)C(
    =C7C)C=C)/C(=C3CCC(O)=O)C; Cc1c2n3c(c1C=
    C)C=C4C(=C(C(=[N+]4CC(=O)Cc5ccccc5)C=C6C
    (=C(C7=CC8=[N]([Fe]3N76)C(=C2)C(=C8C)C=C
    )C)CCC(=O)O)CCC(=O)O)C    		 [2,18-bis(2-carboxyethyl)-7,12-diethenyl-3,8,13,17-tetramethyl-21-(2-oxo-3-phenylpropyl)porphyrin-21-iumato(2-)-kappa~3~N~22~,N~23~,N~24~]iron(2+)
    41207
    WRL    		 2 C22 H25 Cl2 N3 O4 S InChI=1S/C22H25Cl2N3O4S/c
    1-14(19-5-2-3-8-25-19)26-
    12-15(13-28)20-6-4-7-21(2
    2(26)29)27(20)32(30,31)18
    -10-16(23)9-17(24)11-18/h
    2-3,5,8-11,14-15,20-21,28
    H,4,6-7,12-13H2,1H3/t14-,
    15+,20+,21-/m0/s1;
    UHJFWSJLAJJMIN-RSMHBEIYSA-N    		 C[C@@H](c1ccccn1)N2C[C@@H]([C@H]3CCC[C@@
    H](C2=O)N3S(=O)(=O)c4cc(cc(c4)Cl)Cl)CO;
    CC(c1ccccn1)N2CC(C3CCCC(C2=O)N3S(=O)(=O)
    c4cc(cc(c4)Cl)Cl)CO; C[CH](N1C[CH](CO)[C
    H]2CCC[CH](N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3
    )C1=O)c4ccccn4; C[C@H](N1C[C@H](CO)[C@H]
    2CCC[C@H](N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)
    C1=O)c4ccccn4    		 (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-(hydroxymethyl)-3-[(1~{S})-1-pyridin-2-ylethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
    41208
    WRM
    ZINC000007454071    		 1 C10 H11 N3 O InChI=1S/C10H11N3O/c1-11-
    10(14)6-13-7-12-8-4-2-3-5
    -9(8)13/h2-5,7H,6H2,1H3,(
    H,11,14);
    FLYQCADZXXOQSG-UHFFFAOYSA-N    		 CNC(=O)Cn1cnc2ccccc12; n1(CC(=O)NC)cnc2c
    cccc12; CNC(=O)Cn1cnc2c1cccc2    		 2-(1H-benzimidazol-1-yl)-N-methylacetamide
    41209
    WRN
    CHEMBL2321985
    ZINC000000156915    		 1 C10 H6 N2 O InChI=1S/C10H6N2O/c11-6-8
    -5-4-7-2-1-3-9(13)10(7)12
    -8/h1-5,13H;
    KUQKKIBQVSFDHX-UHFFFAOYSA-N    		 c1cc2ccc(nc2c(c1)O)C#N; Oc1cccc2ccc(nc12
    )C#N; Oc1cccc2ccc(C#N)nc12    		 8-hydroxyquinoline-2-carbonitrile
    41210
    WRO
    CHEMBL3990140
    ZINC000095920705    		 2 C14 H11 F3 N2 O4 InChI=1S/C14H11F3N2O4/c15
    -14(16,17)8-3-1-2-7(6-8)4
    -5-9-10(12(21)22)18-13(23
    )19-11(9)20/h1-3,6H,4-5H2
    ,(H,21,22)(H2,18,19,20,23
    );
    KJPHDCMBIHOWFV-UHFFFAOYSA-N    		 c1cc(cc(c1)C(F)(F)F)CCC2=C(NC(=O)NC2=O)C
    (=O)O; O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc
    (c2)C(F)(F)F; OC(=O)C1=C(CCc2cccc(c2)C(F
    )(F)F)C(=O)NC(=O)N1    		 2,6-dioxo-5-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    41211
    WRP
    ZINC000098209581    		 0 C16 H22 N2 O4 InChI=1S/C16H22N2O4/c1-9(
    19)16(2,3)18-8-11(14(20)1
    3(17)15(21)22)10-6-4-5-7-
    12(10)18/h4-9,13-14,19-20
    H,17H2,1-3H3,(H,21,22)/t9
    -,13+,14-/m1/s1;
    KBGRLEDLMUJSBM-BIGNPOOSSA-N    		 O=C(O)C(N)C(O)c2c1ccccc1n(c2)C(C)(C)C(O)
    C; CC(C(C)(C)n1cc(c2c1cccc2)C(C(C(=O)O)N
    )O)O; C[CH](O)C(C)(C)n1cc([CH](O)[CH](N)
    C(O)=O)c2ccccc12; C[C@@H](O)C(C)(C)n1cc(
    [C@@H](O)[C@H](N)C(O)=O)c2ccccc12; C[C@H
    ](C(C)(C)n1cc(c2c1cccc2)[C@H]([C@@H](C(=
    O)O)N)O)O    		 (betaR)-beta-hydroxy-1-[(3R)-3-hydroxy-2-methylbutan-2-yl]-L-tryptophan
    41212
    WRQ
    ZINC000001532061    		 2 C9 H15 N5 O7 S2 InChI=1S/C9H15N5O7S2/c1-1
    4(22(4,16)17)23(18,19)13-
    9(15)12-8-10-6(20-2)5-7(1
    1-8)21-3/h5H,1-4H3,(H2,10
    ,11,12,13,15);
    CTTHWASMBLQOFR-UHFFFAOYSA-N    		 COc1cc(OC)nc(NC(=O)N[S](=O)(=O)N(C)[S](C
    )(=O)=O)n1; O=C(Nc1nc(cc(OC)n1)OC)NS(=O)
    (=O)N(C)S(C)(=O)=O; CN(S(=O)(=O)C)S(=O)(
    =O)NC(=O)Nc1nc(cc(n1)OC)OC    		 N-{[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl}-N-methylmethanesulfonamide
    41213
    WRR    		 0 C19 H18 O4 InChI=1S/C19H18O4/c1-12(2
    0)11-15(13-7-3-2-4-8-13)1
    7-18(21)14-9-5-6-10-16(14
    )23-19(17)22/h2-10,12,15,
    20-21H,11H2,1H3/t12-,15+/
    m0/s1;
    ZUJMMGHIYSAEOU-SWLSCSKDSA-N    		 CC(CC(c1ccccc1)C2=C(c3ccccc3OC2=O)O)O; C
    [C@@H](C[C@H](c1ccccc1)C2=C(c3ccccc3OC2=
    O)O)O; C[CH](O)C[CH](c1ccccc1)C2=C(O)c3c
    cccc3OC2=O; C[C@H](O)C[C@H](c1ccccc1)C2=
    C(O)c3ccccc3OC2=O; O=C2Oc1ccccc1C(O)=C2C
    (c3ccccc3)CC(O)C    		 4-HYDROXY-3-[(1S,3R)-3-HYDROXY-1-PHENYLBUTYL]-2H-CHROMEN-2-ONE;
    WARFARIN R-(+)
    41214
    WRS    		 0 C19 H18 O4 InChI=1S/C19H18O4/c1-12(2
    0)11-15(13-7-3-2-4-8-13)1
    7-18(21)14-9-5-6-10-16(14
    )23-19(17)22/h2-10,12,15,
    20-21H,11H2,1H3/t12-,15+/
    m1/s1;
    ZUJMMGHIYSAEOU-DOMZBBRYSA-N    		 CC(CC(c1ccccc1)C2=C(c3ccccc3OC2=O)O)O; C
    [C@@H](O)C[C@@H](c1ccccc1)C2=C(O)c3ccccc
    3OC2=O; C[CH](O)C[CH](c1ccccc1)C2=C(O)c3
    ccccc3OC2=O; C[C@H](C[C@@H](c1ccccc1)C2=
    C(c3ccccc3OC2=O)O)O; O=C2Oc1ccccc1C(O)=C
    2C(c3ccccc3)CC(O)C    		 4-HYDROXY-3-[(1S,3S)-3-HYDROXY-1-PHENYLBUTYL]-2H-CHROMEN-2-ONE;
    WARFARIN S-(-)
    41215
    WRT    		 1 C23 H29 N5 O5 Tb InChI=1S/C23H31N5O5.Tb/c2
    9-15-3-8-26-9-11-27(16-18
    -4-1-6-20(24-18)22(30)31)
    13-14-28(12-10-26)17-19-5
    -2-7-21(25-19)23(32)33;/h
    1-2,4-7,29H,3,8-17H2,(H,3
    0,31)(H,32,33);/q;+10/p-2;
    JLGGHJSBQXXDKT-UHFFFAOYSA-L    		 c1cc2[n+]3c(c1)C(=O)O[Tb+3]34567[n+]8c(c
    ccc8C(=O)O4)C[N+]59CC[N+]6(C2)CC[N+]7(CC
    9)CCCO; OCCCN1CCN2CCN(CC1)Cc3cccc4C(=O)O
    [Tb+3]5(OC(=O)c6cccc(C2)[n+]56)[n+]34    		 TbXo4-OH
    41216
    WRU    		 1 C18 H20 N2 InChI=1S/C18H20N2/c1-19-1
    0-11-20-17-9-5-3-7-15(17)
    12-14-6-2-4-8-16(14)18(20
    )13-19/h2-9,18H,10-13H2,1
    H3/t18-/m1/s1;
    UEQUQVLFIPOEMF-GOSISDBHSA-N    		 CN1CC2N(CC1)c1ccccc1Cc1ccccc21; CN1CCN2c
    3ccccc3Cc4ccccc4[C@H]2C1; CN1CCN2[C@H](C
    1)c3ccccc3Cc4ccccc24; CN1CCN2[CH](C1)c3c
    cccc3Cc4ccccc24; CN1CCN2c3ccccc3Cc4ccccc
    4C2C1    		 Mianserin
    41217
    WRV
    ZINC000040526072    		 1 C11 H15 F N2 O2 InChI=1S/C11H15FN2O2/c1-7
    -3-4-9(5-10(7)12)14-11(16
    )13-8(2)6-15/h3-5,8,15H,6
    H2,1-2H3,(H2,13,14,16)/t8
    -/m0/s1;
    ONARABRJRRBWJE-QMMMGPOBSA-N    		 C[C@@H](CO)NC(=O)Nc1ccc(C)c(F)c1; Cc1ccc
    (cc1F)NC(=O)NC(C)CO; C[CH](CO)NC(=O)Nc1c
    cc(C)c(F)c1; N(C(C)CO)C(Nc1ccc(c(c1)F)C)
    =O; Cc1ccc(cc1F)NC(=O)N[C@@H](C)CO    		 N-(3-fluoro-4-methylphenyl)-N'-[(2S)-1-hydroxypropan-2-yl]urea
    41218
    WRW
    ZINC000039182154    		 1 C27 H18 O6 InChI=1S/C27H18O6/c28-25(
    29)19-7-1-16(2-8-19)22-13
    -23(17-3-9-20(10-4-17)26(
    30)31)15-24(14-22)18-5-11
    -21(12-6-18)27(32)33/h1-1
    5H,(H,28,29)(H,30,31)(H,3
    2,33);
    SATWKVZGMWCXOJ-UHFFFAOYSA-N    		 c1cc(ccc1c2cc(cc(c2)c3ccc(cc3)C(=O)O)c4c
    cc(cc4)C(=O)O)C(=O)O; OC(=O)c1ccc(cc1)c2
    cc(cc(c2)c3ccc(cc3)C(O)=O)c4ccc(cc4)C(O)
    =O    		 4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid;
    1,3,5-Tris(4-carboxyphenyl)benzene
    41219
    WRX    		 3 C28 H30 F2 N4 O4 S InChI=1S/C28H30F2N4O4S/c2
    9-23-10-6-20(7-11-23)16-2
    5(27(35)32-18-22-4-3-14-3
    1-17-22)33-28(36)26-5-1-2
    -15-34(26)39(37,38)19-21-
    8-12-24(30)13-9-21/h3-4,6
    -14,17,25-26H,1-2,5,15-16
    ,18-19H2,(H,32,35)(H,33,3
    6)/t25-,26-/m0/s1;
    FCUDWGSHVIZNIL-UIOOFZCWSA-N    		 Fc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2[S](=O)
    (=O)Cc3ccc(F)cc3)C(=O)NCc4cccnc4)cc1; Fc
    1ccc(C[CH](NC(=O)[CH]2CCCCN2[S](=O)(=O)C
    c3ccc(F)cc3)C(=O)NCc4cccnc4)cc1; c1cc(cn
    c1)CNC(=O)C(Cc2ccc(cc2)F)NC(=O)C3CCCCN3S
    (=O)(=O)Cc4ccc(cc4)F; c1cc(cnc1)CNC(=O)[
    C@H](Cc2ccc(cc2)F)NC(=O)[C@@H]3CCCCN3S(=
    O)(=O)Cc4ccc(cc4)F    		 (2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide
    41220
    WRY    		 1 C12 H11 F N2 O InChI=1S/C12H11FN2O/c1-7-
    10(12(16)14-2)5-8-3-4-9(1
    3)6-11(8)15-7/h3-6H,1-2H3
    ,(H,14,16);
    XTBYDIXZNAOPDG-UHFFFAOYSA-N    		 Cc1c(cc2ccc(cc2n1)F)C(=O)NC; CNC(=O)c1cc
    2ccc(F)cc2nc1C; N(C)C(=O)c2cc1ccc(F)cc1n
    c2C    		 7-fluoro-N,2-dimethylquinoline-3-carboxamide
    41221
    WRZ    		 2 C17 H16 Cl2 N2 O2 InChI=1S/C17H16Cl2N2O2/c1
    -2-16(22)21-14-7-4-11(5-8
    -14)17(23)20-10-12-3-6-13
    (18)9-15(12)19/h3-9H,2,10
    H2,1H3,(H,20,23)(H,21,22);
    AZICPPMUYWAQMD-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc(cc1)C(=O)NCc2ccc(cc2Cl)Cl;
    Clc1cc(Cl)ccc1CNC(=O)c1ccc(NC(=O)CC)cc1
    ; CCC(=O)Nc1ccc(cc1)C(=O)NCc2ccc(Cl)cc2C
    l    		 N-[(2,4-dichlorophenyl)methyl]-4-propanamidobenzamide
    41222
    WS0
    CHEMBL473967
    ZINC000147228368    		 2 C22 H26 N4 O3 InChI=1S/C22H26N4O3/c1-22
    (2)19(26-18-20(23)24-12-2
    5-21(18)29-22)16-9-7-15(8
    -10-16)14-5-3-13(4-6-14)1
    1-17(27)28/h7-10,12-14H,3
    -6,11H2,1-2H3,(H,27,28)(H
    2,23,24,25)/t13-,14-;
    FUIYMYNYUHVDPT-HDJSIYSDSA-N    		 CC1(C(=Nc2c(ncnc2O1)N)c3ccc(cc3)C4CCC(CC
    4)CC(=O)O)C; CC1(C)Oc2ncnc(N)c2N=C1c3ccc
    (cc3)[CH]4CC[CH](CC4)CC(O)=O; CC1(C)Oc2n
    cnc(N)c2N=C1c3ccc(cc3)[C@H]4CC[C@@H](CC4
    )CC(O)=O; O=C(O)CC1CCC(CC1)c1ccc(cc1)C1=
    Nc2c(ncnc2N)OC1(C)C    		 {(1r,4r)-4-[4-(4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl}acetic acid
    41223
    WS1
    ZINC000098209583    		 1 C22 H28 N4 O12 InChI=1S/C22H28N4O12/c27-
    7-12-15(30)16(31)18(33)21
    (38-12)36-8-9-2-1-3-10(24
    -9)19(34)23-6-11-14(29)17
    (32)20(37-11)26-5-4-13(28
    )25-22(26)35/h1-5,11-12,1
    4-18,20-21,27,29-33H,6-8H
    2,(H,23,34)(H,25,28,35)/t
    11-,12+,14-,15-,16-,17-,1
    8-,20-,21-/m1/s1;
    KPOTWZYLDCHCIG-MJELCBSSSA-N    		 OC[C@@H]1O[C@@H](OCc2cccc(n2)C(=O)NC[C@H
    ]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=
    O)[C@H](O)[C@H](O)[C@@H]1O; OC[CH]1O[CH]
    (OCc2cccc(n2)C(=O)NC[CH]3O[CH]([CH](O)[C
    H]3O)N4C=CC(=O)NC4=O)[CH](O)[CH](O)[CH]1
    O; c1cc(nc(c1)C(=O)NCC2C(C(C(O2)N3C=CC(=
    O)NC3=O)O)O)COC4C(C(C(C(O4)CO)O)O)O; O=C
    1C=CN(C(=O)N1)C2OC(C(O)C2O)CNC(=O)c3nc(c
    cc3)COC4OC(C(O)C(O)C4O)CO; c1cc(nc(c1)C(
    =O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC
    (=O)NC3=O)O)O)CO[C@H]4[C@@H]([C@@H]([C@@
    H]([C@@H](O4)CO)O)O)O    		 6-(1-beta-D-Glucopyranosyloxymethyl)-N-(5'-deoxyluridine-5'-yl)picolinamide
    41224
    WS2
    ZINC000263620665    		 1 C22 H28 N4 O12 InChI=1S/C22H28N4O12/c27-
    7-12-15(30)16(31)18(33)21
    (38-12)36-8-9-2-1-3-10(24
    -9)19(34)23-6-11-14(29)17
    (32)20(37-11)26-5-4-13(28
    )25-22(26)35/h1-5,11-12,1
    4-18,20-21,27,29-33H,6-8H
    2,(H,23,34)(H,25,28,35)/t
    11-,12-,14-,15+,16+,17-,1
    8+,20-,21-/m1/s1;
    KPOTWZYLDCHCIG-GBMKPDNQSA-N    		 c1cc(nc(c1)C(=O)NC[C@@H]2[C@H]([C@H]([C@
    @H](O2)N3C=CC(=O)NC3=O)O)O)CO[C@H]4[C@H]
    ([C@H]([C@H]([C@H](O4)CO)O)O)O; OC[CH]1O
    [CH](OCc2cccc(n2)C(=O)NC[CH]3O[CH]([CH](
    O)[CH]3O)N4C=CC(=O)NC4=O)[CH](O)[CH](O)[
    CH]1O; OC[C@H]1O[C@@H](OCc2cccc(n2)C(=O)
    NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=
    O)NC4=O)[C@@H](O)[C@@H](O)[C@H]1O; c1cc(
    nc(c1)C(=O)NCC2C(C(C(O2)N3C=CC(=O)NC3=O)
    O)O)COC4C(C(C(C(O4)CO)O)O)O; O=C1C=CN(C(
    =O)N1)C2OC(C(O)C2O)CNC(=O)c3nc(ccc3)COC4
    OC(C(O)C(O)C4O)CO    		 6-(1-beta-D-Galactopyranosyloxymethyl)-N-(5'-deoxyluridine-5'-yl)picolinamide
    41225
    WS3
    ZINC000098209586    		 1 C22 H28 N4 O12 InChI=1S/C22H28N4O12/c27-
    7-12-15(30)16(31)18(33)21
    (38-12)36-8-9-2-1-3-10(24
    -9)19(34)23-6-11-14(29)17
    (32)20(37-11)26-5-4-13(28
    )25-22(26)35/h1-5,11-12,1
    4-18,20-21,27,29-33H,6-8H
    2,(H,23,34)(H,25,28,35)/t
    11-,12-,14-,15+,16+,17-,1
    8-,20-,21+/m1/s1;
    KPOTWZYLDCHCIG-DSVOXYOZSA-N    		 c1cc(nc(c1)C(=O)NC[C@@H]2[C@H]([C@H]([C@
    @H](O2)N3C=CC(=O)NC3=O)O)O)CO[C@@H]4[C@@
    H]([C@H]([C@H]([C@H](O4)CO)O)O)O; OC[CH]
    1O[CH](OCc2cccc(n2)C(=O)NC[CH]3O[CH]([CH
    ](O)[CH]3O)N4C=CC(=O)NC4=O)[CH](O)[CH](O
    )[CH]1O; c1cc(nc(c1)C(=O)NCC2C(C(C(O2)N3
    C=CC(=O)NC3=O)O)O)COC4C(C(C(C(O4)CO)O)O)
    O; O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)CNC(=O)
    c3nc(ccc3)COC4OC(C(O)C(O)C4O)CO; OC[C@H]
    1O[C@H](OCc2cccc(n2)C(=O)NC[C@H]3O[C@H](
    [C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)[C@H](O
    )[C@@H](O)[C@H]1O    		 5'-deoxy-5'-[({6-[(alpha-D-galactopyranosyloxy)methyl]pyridin-2-yl}carbonyl)amino]uridine
    41226
    WS4
    ZINC000020216228    		 1 C11 H11 N3 O2 InChI=1S/C11H11N3O2/c1-14
    -7-8(6-12-14)11(16)13-9-2
    -4-10(15)5-3-9/h2-7,15H,1
    H3,(H,13,16);
    BOTWCSZQXQBVCZ-UHFFFAOYSA-N    		 Cn1cc(cn1)C(=O)Nc2ccc(O)cc2; n2n(cc(C(=O
    )Nc1ccc(cc1)O)c2)C; Cn1cc(cn1)C(=O)Nc2cc
    c(cc2)O    		 N-(4-hydroxyphenyl)-1-methyl-1H-pyrazole-4-carboxamide
    41227
    WS5    		 1 C25 H33 F N4 O4 S InChI=1S/C25H33FN4O4S/c1-
    18(2)14-22(24(31)28-16-20
    -6-5-12-27-15-20)29-25(32
    )23-7-3-4-13-30(23)35(33,
    34)17-19-8-10-21(26)11-9-
    19/h5-6,8-12,15,18,22-23H
    ,3-4,7,13-14,16-17H2,1-2H
    3,(H,28,31)(H,29,32)/t22-
    ,23-/m0/s1;
    SOAYYWKJGVKGEN-GOTSBHOMSA-N    		 CC(C)CC(C(=O)NCc1cccnc1)NC(=O)C2CCCCN2S(
    =O)(=O)Cc3ccc(cc3)F; CC(C)C[C@@H](C(=O)N
    Cc1cccnc1)NC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc
    3ccc(cc3)F; CC(C)C[CH](NC(=O)[CH]1CCCCN1
    [S](=O)(=O)Cc2ccc(F)cc2)C(=O)NCc3cccnc3;
    CC(C)C[C@H](NC(=O)[C@@H]1CCCCN1[S](=O)(
    =O)Cc2ccc(F)cc2)C(=O)NCc3cccnc3    		 (2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-(pyridin-3-ylmethylamino)pentan-2-yl]piperidine-2-carboxamide
    41228
    WS6
    ZINC000098209588    		 4 C11 H13 N5 O2 InChI=1S/C11H13N5O2/c1-11
    -4-2-3-5(17)7(11)13-6-8(1
    6-11)14-10(12)15-9(6)18/h
    2-4H2,1H3,(H4,12,14,15,16
    ,18)/t11-/m0/s1;
    FFUUFCSJQNSUEJ-NSHDSACASA-N    		 C[C@]12CCCC(=O)C1=NC3=C(N2)N=C(N)NC3=O;
    C[C]12CCCC(=O)C1=NC3=C(N2)N=C(N)NC3=O; C
    C12CCCC(=O)C1=NC3=C(N2)N=C(NC3=O)N; O=C2
    C=3N=C1C(=O)CCCC1(NC=3N=C(N)N2)C    		 (9aS)-2-amino-9a-methyl-8,9,9a,10-tetrahydrobenzo[g]pteridine-4,6(3H,7H)-dione
    41229
    WS7
    ZINC000098209590    		 4 C11 H15 N5 O InChI=1S/C11H15N5O/c1-11-
    5-3-2-4-6(11)13-7-8(16-11
    )14-10(12)15-9(7)17/h2-5H
    2,1H3,(H4,12,14,15,16,17)
    /t11-/m0/s1;
    XYPFLEQXXSUWGL-NSHDSACASA-N    		 C[C@]12CCCCC1=NC3=C(N2)N=C(N)NC3=O; CC12
    CCCCC1=NC3=C(N2)N=C(NC3=O)N; C[C]12CCCCC
    1=NC3=C(N2)N=C(N)NC3=O; O=C2C=3N=C1CCCCC
    1(NC=3N=C(N)N2)C    		 (9aS)-2-amino-9a-methyl-6,7,8,9,9a,10-hexahydrobenzo[g]pteridin-4(3H)-one
    41230
    WS9    		 4 C24 H25 F3 N4 O5 InChI=1S/C24H25F3N4O5/c25
    -24(26,27)36-17-6-3-15(4-
    7-17)23(9-10-23)22(34)31-
    12-1-2-18(31)21(33)30-16(
    14-19(28)32)5-8-20-29-11-
    13-35-20/h3-8,11,13,16,18
    H,1-2,9-10,12,14H2,(H2,28
    ,32)(H,30,33);
    NPUBRLWTCZFTGN-UHFFFAOYSA-N    		 c1cc(ccc1C2(CC2)C(=O)N3CCCC3C(=O)NC(CC(=
    O)N)C=Cc4ncco4)OC(F)(F)F; FC(F)(F)Oc1ccc
    (cc1)C1(CC1)C(=O)N1CCCC1C(=O)NC(/C=C/c1n
    cco1)CC(N)=O; c1cc(ccc1C2(CC2)C(=O)N3CCC
    [C@H]3C(=O)N[C@@H](CC(=O)N)/C=C/c4ncco4)
    OC(F)(F)F; NC(=O)C[CH](NC(=O)[CH]1CCCN1C
    (=O)C2(CC2)c3ccc(OC(F)(F)F)cc3)C=Cc4occn
    4; NC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)
    C2(CC2)c3ccc(OC(F)(F)F)cc3)\C=C/c4occn4    		 N-[(1E,3R)-5-amino-1-(1,3-oxazol-2-yl)-5-oxopent-1-en-3-yl]-1-{1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carbonyl}-L-prolinamide
    41231
    WSA
    CHEMBL1163060
    ZINC000044387166    		 5 C21 H24 N8 O7 S InChI=1S/C21H24N8O7S/c22-
    12(5-10-6-24-13-4-2-1-3-1
    1(10)13)20(32)28-37(33,34
    )35-7-14-16(30)17(31)21(3
    6-14)29-9-27-15-18(23)25-
    8-26-19(15)29/h1-4,6,8-9,
    12,14,16-17,21,24,30-31H,
    5,7,22H2,(H,28,32)(H2,23,
    25,26)/t12-,14+,16+,17+,2
    1+/m0/s1;
    RQAVKMXDGHWLGD-BFNSABJLSA-N    		 c1ccc2c(c1)c(c[nH]2)CC(C(=O)NS(=O)(=O)OC
    C3C(C(C(O3)n4cnc5c4ncnc5N)O)O)N; O=C(NS(
    =O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C
    (N)Cc5c4ccccc4nc5; c1ccc2c(c1)c(c[nH]2)C
    [C@@H](C(=O)NS(=O)(=O)OC[C@@H]3[C@H]([C@
    H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)N; N[CH]
    (Cc1c[nH]c2ccccc12)C(=O)N[S](=O)(=O)OC[C
    H]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45;
    N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[S](=O)
    (=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cn
    c5c(N)ncnc45    		 5'-O-[(L-TRYPTOPHYLAMINO)SULFONYL]ADENOSINE
    41232
    WSB    		 2 C10 H17 N2 O14 P3 InChI=1S/C10H17N2O14P3/c1
    3-6-1-2-12(10(16)11-6)9-8
    (15)7(14)5(25-9)3-24-27(1
    7,18)4-28(19,20)26-29(21,
    22)23/h1-2,5,7-9,14-15H,3
    -4H2,(H,17,18)(H,19,20)(H
    ,11,13,16)(H2,21,22,23)/t
    5-,7-,8-,9-/m1/s1;
    UJLGWNDCUWVLAK-ZOQUXTDFSA-N    		 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)C[P]
    (O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O; O[C
    @H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)
    C[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O;
    C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(CP(
    =O)(O)OP(=O)(O)O)O)O)O; O=P(O)(O)OP(=O)(
    O)CP(=O)(O)OCC1OC(N2C=CC(=O)NC2=O)C(O)C1
    O; C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H](
    [C@H](O2)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O
    )O    		 5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]uridine
    41233
    WSD
    CHEMBL402134
    ZINC000029128568    		 4 C10 H13 N5 O2 InChI=1S/C10H13N5O2/c1-4(
    16)6-10(2,3)15-7-5(12-6)8
    (17)14-9(11)13-7/h1-3H3,(
    H4,11,13,14,15,17);
    WLVJPLIOOQQZAE-UHFFFAOYSA-N    		 CC(=O)C1=NC2=C(NC1(C)C)N=C(NC2=O)N; CC(=
    O)C1=NC2=C(NC1(C)C)N=C(N)NC2=O; O=C2NC(=
    NC1=C2N=C(C(=O)C)C(N1)(C)C)N    		 6-acetyl-2-amino-7,7-dimethyl-7,8-dihydropteridin-4(3H)-one
    41234
    WSF    		 3 C26 H51 O8 P InChI=1S/C26H51O8P/c1-5-7
    -9-11-12-14-15-17-25(27)3
    1-21-24(34-26(28)18-16-13
    -10-8-6-2)22-33-35(29,30)
    32-20-19-23(3)4/h23-24H,5
    -22H2,1-4H3,(H,29,30)/t24
    -/m1/s1;
    IMPGTAQAVHSDIP-XMMPIXPASA-N    		 CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCC(C)C
    )OC(=O)CCCCCCC; CCCCCCCCCC(=O)OC[CH](CO[
    P](O)(=O)OCCC(C)C)OC(=O)CCCCCCC; CCCCCCC
    CCC(=O)OC[C@H](CO[P](O)(=O)OCCC(C)C)OC(=
    O)CCCCCCC; CCCCCCCCCC(=O)OCC(COP(=O)(O)O
    CCC(C)C)OC(=O)CCCCCCC; O=C(OC(COP(O)(=O)
    OCCC(C)C)COC(=O)CCCCCCCCC)CCCCCCC    		 (2R)-3-{[(S)-hydroxy(3-methylbutoxy)phosphoryl]oxy}-2-(octanoyloxy)propyl decanoate
    41235
    WSG
    ZINC000037501556    		 1 C12 H12 F N3 O InChI=1S/C12H12FN3O/c1-2-
    16-8-11(7-14-16)15-12(17)
    9-3-5-10(13)6-4-9/h3-8H,2
    H2,1H3,(H,15,17);
    OBDJLTJVFBLJIR-UHFFFAOYSA-N    		 CCn1cc(NC(=O)c2ccc(F)cc2)cn1; n2(CC)ncc(
    NC(=O)c1ccc(cc1)F)c2; CCn1cc(cn1)NC(=O)c
    2ccc(cc2)F    		 N-(1-ethyl-1H-pyrazol-4-yl)-4-fluorobenzamide
    41236
    WSH
    CHEMBL1738926
    ZINC000034195842    		 6 C25 H21 N5 O2 InChI=1S/C25H21N5O2/c1-17
    -28-29-24-23(27-25(31)32-
    16-18-10-4-2-5-11-18)26-2
    2(19-12-6-3-7-13-19)20-14
    -8-9-15-21(20)30(17)24/h2
    -15,23H,16H2,1H3,(H,27,31
    )/t23-/m0/s1;
    TUWDLUFFAHHNEF-QHCPKHFHSA-N    		 Cc1nnc2n1-c3ccccc3C(=NC2NC(=O)OCc4ccccc4
    )c5ccccc5; Cc1nnc2[CH](NC(=O)OCc3ccccc3)
    N=C(c4ccccc4)c5ccccc5n12; Cc1nnc2[C@H](N
    C(=O)OCc3ccccc3)N=C(c4ccccc4)c5ccccc5n12
    ; Cc1nnc2n1-c3ccccc3C(=N[C@H]2NC(=O)OCc4
    ccccc4)c5ccccc5; O=C(OCc1ccccc1)NC4N=C(c
    2ccccc2n3c4nnc3C)c5ccccc5    		 BENZYL [(4R)-1-METHYL-6-PHENYL-4H-[1,2,4]TRIAZOLO[4,3-A][1,4]BENZODIAZEPIN-4-YL]CARBAMATE
    41237
    WSI    		 1 C20 H15 Cl N2 O5 S InChI=1S/C20H15ClN2O5S/c2
    1-14-8-10-15(11-9-14)22-1
    9(24)13-4-3-5-16(12-13)29
    (27,28)23-18-7-2-1-6-17(1
    8)20(25)26/h1-12,23H,(H,2
    2,24)(H,25,26);
    VFTDTUYAXCTQQQ-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)O)NS(=O)(=O)c2cccc(c2)C(
    =O)Nc3ccc(cc3)Cl; OC(=O)c1ccccc1N[S](=O)
    (=O)c2cccc(c2)C(=O)Nc3ccc(Cl)cc3    		 2-[[3-[(4-chlorophenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid
    41238
    WSJ
    CHEMBL1525092
    ZINC000000340466    		 1 C12 H15 N3 O3 S InChI=1S/C12H15N3O3S/c1-9
    -11(13-19(3,17)18)12(16)1
    5(14(9)2)10-7-5-4-6-8-10/
    h4-8,13H,1-3H3;
    BDOBGHXBYQIIGP-UHFFFAOYSA-N    		 CC1=C(C(=O)N(N1C)c2ccccc2)NS(=O)(=O)C; N
    1(C(C)=C(NS(=O)(=O)C)C(N1c2ccccc2)=O)C;
    CN1N(C(=O)C(=C1C)N[S](C)(=O)=O)c2ccccc2    		 N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methanesulfonamide
    41239
    WSK
    CHEMBL411084
    DB01731
    ZINC000000626528    		 1 C17 H18 Br2 N2 O InChI=1S/C17H18Br2N2O/c1-
    20(2)9-13(22)10-21-16-5-3
    -11(18)7-14(16)15-8-12(19
    )4-6-17(15)21/h3-8,13,22H
    ,9-10H2,1-2H3/t13-/m0/s1;
    XUBJEDZHBUPBKL-ZDUSSCGKSA-N    		 CN(C)CC(Cn1c2ccc(cc2c3c1ccc(c3)Br)Br)O;
    CN(C)C[CH](O)Cn1c2ccc(Br)cc2c3cc(Br)ccc1
    3; CN(C)C[C@H](O)Cn1c2ccc(Br)cc2c3cc(Br)
    ccc13; CN(C)C[C@@H](Cn1c2ccc(cc2c3c1ccc(
    c3)Br)Br)O; Brc3cc2c1cc(Br)ccc1n(c2cc3)C
    C(O)CN(C)C    		 (2S)-1-(3,6-DIBROMO-9H-CARBAZOL-9-YL)-3-(DIMETHYLAMINO)PROPAN-2-OL;
    (S)-WISKOSTATIN
    41240
    WSL    		 1 C15 H14 Cl F N6 O2 InChI=1S/C15H14ClFN6O2/c1
    6-10-5-13(17)15(19-6-10)2
    5-12-3-1-9(2-4-12)14-20-2
    2-23(21-14)7-11(18)8-24/h
    1-6,11,24H,7-8,18H2/t11-/
    m0/s1;
    VPYZGXYQYYTKOV-NSHDSACASA-N    		 N[C@H](CO)Cn1nnc(n1)c2ccc(Oc3ncc(Cl)cc3F
    )cc2; c1cc(ccc1c2nnn(n2)CC(CO)N)Oc3c(cc(
    cn3)Cl)F; N[CH](CO)Cn1nnc(n1)c2ccc(Oc3nc
    c(Cl)cc3F)cc2; c1cc(ccc1c2nnn(n2)C[C@@H]
    (CO)N)Oc3c(cc(cn3)Cl)F    		 (2S)-2-azanyl-3-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]propan-1-ol
    41241
    WSM
    ZINC000011568785    		 1 C11 H14 N2 O2 InChI=1S/C11H14N2O2/c12-6
    -3-7-13-9-4-1-2-5-10(9)15
    -8-11(13)14/h1-2,4-5H,3,6
    -8,12H2;
    HKOUXYKBIBMSMY-UHFFFAOYSA-N    		 c1ccc2c(c1)N(C(=O)CO2)CCCN; NCCCN1C(=O)C
    Oc2ccccc12; NCCCN2c1c(cccc1)OCC2=O    		 4-(3-aminopropyl)-2H-1,4-benzoxazin-3(4H)-one
    41242
    WSN    		 20 C26 H28 F2 N4 O4 InChI=1S/C26H28F2N4O4/c27
    -18-6-3-16(21(28)12-18)15
    -36-20-7-4-17(5-8-20)26(9
    -10-26)25(35)32-11-1-2-22
    (32)24(34)31-19(14-29)13-
    23(30)33/h3-8,12,14,19,22
    ,29H,1-2,9-11,13,15H2,(H2
    ,30,33)(H,31,34)/b29-14-/
    t19-,22-/m0/s1;
    UTRUAJSKSGNHPD-DIJIZMSBSA-N    		 O=C(NC(C=N)CC(N)=O)C1CCCN1C(=O)C1(CC1)c1
    ccc(OCc2ccc(F)cc2F)cc1; c1cc(ccc1C2(CC2)
    C(=O)N3CCCC3C(=O)NC(CC(=O)N)C=N)OCc4ccc(
    cc4F)F; NC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1
    C(=O)C2(CC2)c3ccc(OCc4ccc(F)cc4F)cc3)C=N
    ; [H]/N=C\[C@H](CC(=O)N)NC(=O)[C@@H]1CCC
    N1C(=O)C2(CC2)c3ccc(cc3)OCc4ccc(cc4F)F;
    NC(=O)C[CH](NC(=O)[CH]1CCCN1C(=O)C2(CC2)
    c3ccc(OCc4ccc(F)cc4F)cc3)C=N    		 N-[(2R)-4-amino-1-imino-4-oxobutan-2-yl]-1-(1-{4-[(2,4-difluorophenyl)methoxy]phenyl}cyclopropane-1-carbonyl)-L-prolinamide
    41243
    WSO    		 2 C27 H36 N4 O3 InChI=1S/C27H36N4O3/c1-9-
    10-18(3)34-23-14-12-20(27
    (5,6)7)16-21(23)28-26(32)
    25-19(4)31(30-29-25)22-15
    -17(2)11-13-24(22)33-8/h1
    1-16,18H,9-10H2,1-8H3,(H,
    28,32)/t18-/m0/s1;
    UOXKTTLWMUQDFC-SFHVURJKSA-N    		 CCC[CH](C)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc
    (C)ccc3OC)C(C)(C)C; CC(C)(C)c1cc(NC(=O)c
    2nnn(c3cc(C)ccc3OC)c2C)c(OC(C)CCC)cc1; C
    CC[C@H](C)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc
    (ccc3OC)C)C)C(C)(C)C; CCC[C@H](C)Oc1ccc(
    cc1NC(=O)c2nnn(c2C)c3cc(C)ccc3OC)C(C)(C)
    C; CCCC(C)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc
    (ccc3OC)C)C)C(C)(C)C    		 (1P)-N-(5-tert-butyl-2-{[(2S)-pentan-2-yl]oxy}phenyl)-1-(2-methoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
    41244
    WSP    		 5 C13 H21 N O2 InChI=1S/C13H21NO2/c1-11-
    12(6-4-8-14-11)5-2-3-7-13
    (12)15-9-10-16-13/h2-10H2
    ,1H3/t12-/m0/s1;
    NFGZUBPFTHPCRY-LBPRGKRZSA-N    		 CC1=NCCCC12CCCCC23OCCO3; CC1=NCCC[C@@]12
    CCCCC23OCCO3; CC1=NCCC[C]12CCCCC23OCCO3    		 Spiroimine (-)-4 S;
    (6~{S})-7-methyl-1,4-dioxa-8-azadispiro[4.0.5^{6}.4^{5}]pentadec-7-ene;
    (S)-(-)-Spiroimine
    41245
    WSQ    		 0 Mo8 O28 InChI=1S/8Mo.28O/q;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;4*
    +1;2*+2;
    SDHAQKDVRMJJGZ-UHFFFAOYSA-N    		 O=[Mo]12(=O)(=O)O[Mo]34(=O)(=O)[O+]1[Mo]
    567(=O)[O+]2[Mo]89(=O)(=O)[O+2]51[Mo]2(=
    O)(=O)(O8)O[Mo]5(=O)(=O)(=O)[O+]2[Mo]11(
    =O)([O+2]36[Mo](=O)(=O)([O+]51)(O4)O7)O9
    ; O=[Mo]1234O[Mo]56(=O)(=O)O[Mo]78(=O)(=
    O)O[Mo](=O)(=O)(=O)([O+]1[Mo]9%10(=O)(=O
    )O[Mo]%11%12(=O)([O+]5[Mo]%13(=O)(=O)(=O
    )O[Mo](=O)(=O)(O9)([O+]%11%13)[O++]2%10%
    12)[O++]367)[O+]48    		 OCTAMOLYBDATE
    41246
    WSR    		 16 C25 H41 F O5 S InChI=1S/C25H41FO5S/c1-16
    (4-6-18(27)15-26)21-8-9-2
    2-20-7-5-17-14-19(31-32(2
    8,29)30)10-12-24(17,2)23(
    20)11-13-25(21,22)3/h16-1
    7,19-23H,4-15H2,1-3H3,(H,
    28,29,30)/t16-,17-,19-,20
    +,21-,22+,23+,24+,25-/m1/
    s1;
    MVPISWRWXKQVBV-CIQXVCGBSA-N    		 C[CH](CCC(=O)CF)[CH]1CC[CH]2[CH]3CC[CH]4
    C[CH](CC[C]4(C)[CH]3CC[C]12C)O[S](O)(=O)
    =O; CC(CCC(=O)CF)C1CCC2C1(CCC3C2CCC4C3(C
    CC(C4)OS(=O)(=O)O)C)C; C[C@H](CCC(=O)CF)
    [C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC
    [C@]4(C)[C@H]3CC[C@]12C)O[S](O)(=O)=O; C
    [C@H](CCC(=O)CF)[C@H]1CC[C@@H]2[C@@]1(CC
    [C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS
    (=O)(=O)O)C)C; FCC(=O)CCC(C)C1CCC2C3CCC4
    CC(CCC4(C)C3CCC12C)OS(=O)(=O)O    		 (1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-1-[(2R)-6-fluoro-5-oxohexan-2-yl]-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-7-yl hydrogen sulfate (non-preferred name)
    41247
    WSS
    ZINC000085546476    		 29 C44 H85 N O8 P InChI=1S/C44H84NO8P/c1-6-
    8-10-12-14-16-18-20-22-24
    -26-28-30-32-34-36-43(46)
    50-40-42(41-52-54(48,49)5
    1-39-38-45(3,4)5)53-44(47
    )37-35-33-31-29-27-25-23-
    21-19-17-15-13-11-9-7-2/h
    20-23,42H,6-19,24-41H2,1-
    5H3/p+1/b22-20+,23-21-/t4
    2-/m1/s1;
    SNKAWJBJQDLSFF-TWROKUQOSA-O    		 CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC
    [N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC; C(
    OP(=O)(O)OCC[N+](C)(C)C)C(COC(=O)CCCCCCC
    [C@H]=CCCCCCCCC)OC(CCCCCCC[C@H]=CCCCCCCC
    C)=O; CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](C
    OP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=
    C\CCCCCCCC; CCCCCCCCC=CCCCCCCCC(=O)OC[CH
    ](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCC
    CCC=CCCCCCCCC; CCCCCCCC\C=C\CCCCCCCC(=O)
    OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O
    )CCCCCCC\C=C/CCCCCCCC    		 tri(methyl)-[2-[[(2~{R})-2-[(~{Z})-octadec-9-enoyl]oxy-3-[(~{E})-1-oxidanylideneoctadec-9-enoxy]propoxy]-oxidanyl-phosphoryl]oxyethyl]azanium
    41248
    WST
    DB08737
    ZINC000014972418    		 2 C18 H18 O3 InChI=1S/C18H18O3/c19-12-
    9-7-11(8-10-12)18-14-4-1-
    3-13(14)17-15(20)5-2-6-16
    (17)21-18/h2,5-10,13-14,1
    8-20H,1,3-4H2/t13-,14+,18
    +/m1/s1;
    FSYFYSFYUHBIHE-GLJUWKHASA-N    		 Oc1ccc(cc1)C4Oc2c(c(O)ccc2)C3CCCC34; c1c
    c(c2c(c1)O[C@H]([C@@H]3[C@H]2CCC3)c4ccc(
    cc4)O)O; Oc1ccc(cc1)[C@@H]2Oc3cccc(O)c3[
    C@@H]4CCC[C@H]24; Oc1ccc(cc1)[CH]2Oc3ccc
    c(O)c3[CH]4CCC[CH]24; c1cc(c2c(c1)OC(C3C
    2CCC3)c4ccc(cc4)O)O    		 (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-9-OL
    41249
    WSW    		 2 C25 H30 N4 O6 S InChI=1S/C25H30N4O6S/c1-3
    6(34,35)20-10-18(21-6-3-7
    -27-28-21)9-19(11-20)26-1
    2-16-4-2-5-17(8-16)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;
    ITFAXCBRKSPWOG-ZFFYZDHPSA-N    		 CS(=O)(=O)c1cc(cc(c1)NCc2cccc(c2)CN3CC(C
    (C(C3CO)O)O)O)c4cccnn4; CS(=O)(=O)c1cc(c
    c(c1)NCc2cccc(c2)CN3C[C@@H]([C@H]([C@@H]
    ([C@H]3CO)O)O)O)c4cccnn4; C[S](=O)(=O)c1
    cc(NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O
    )[C@H]3CO)c2)cc(c1)c4cccnn4; CS(=O)(=O)c
    1cc(cc(c1)NCc1cc(CN2CC(O)C(O)C(O)C2CO)cc
    c1)c1cccnn1; C[S](=O)(=O)c1cc(NCc2cccc(C
    N3C[CH](O)[CH](O)[CH](O)[CH]3CO)c2)cc(c1
    )c4cccnn4    		 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[3-({[(5M)-3-(methanesulfonyl)-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol
    41250
    WSX    		 4 C28 H38 N4 O4 InChI=1S/C28H38N4O4/c1-9-
    11-20(10-2)36-24-14-12-19
    (28(4,5)6)16-22(24)29-27(
    33)26-18(3)32(31-30-26)23
    -17-21(34-7)13-15-25(23)3
    5-8/h12-17,20H,9-11H2,1-8
    H3,(H,29,33)/t20-/m0/s1;
    HPFQSDGKIYUBEE-FQEVSTJZSA-N    		 CC(C)(C)c1cc(NC(=O)c2nnn(c3cc(ccc3OC)OC)
    c2C)c(OC(CC)CCC)cc1; CCC[CH](CC)Oc1ccc(c
    c1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC)C(C)(C)
    C; CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2c(n(nn2
    )c3cc(ccc3OC)OC)C)C(C)(C)C; CCC[C@H](CC)
    Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC
    )C(C)(C)C; CCCC(CC)Oc1ccc(cc1NC(=O)c2c(n
    (nn2)c3cc(ccc3OC)OC)C)C(C)(C)C    		 (1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
    41251
    WSY
    ZINC000000818919    		 1 C7 H11 N3 O2 InChI=1S/C7H11N3O2/c1-5-8
    -6(2)10(9-5)4-3-7(11)12/h
    3-4H2,1-2H3,(H,11,12);
    ZEQPXXPPGJVSJN-UHFFFAOYSA-N    		 n1(CCC(=O)O)c(C)nc(n1)C; Cc1nn(CCC(O)=O)
    c(C)n1; Cc1nc(n(n1)CCC(=O)O)C    		 3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propanoic acid
    41252
    WT0    		 2 C21 H27 Br N2 O6 S InChI=1S/C21H27BrN2O6S/c1
    -31(29,30)17-7-15(22)6-16
    (8-17)23-9-13-3-2-4-14(5-
    13)10-24-11-19(26)21(28)2
    0(27)18(24)12-25/h2-8,18-
    21,23,25-28H,9-12H2,1H3/t
    18-,19+,20-,21-/m1/s1;
    MEVZWRPYGMTMRS-PLACYPQZSA-N    		 CS(=O)(=O)c1cc(cc(Br)c1)NCc1cc(CN2CC(O)C
    (O)C(O)C2CO)ccc1; CS(=O)(=O)c1cc(cc(c1)B
    r)NCc2cccc(c2)CN3CC(C(C(C3CO)O)O)O; C[S]
    (=O)(=O)c1cc(Br)cc(NCc2cccc(CN3C[C@H](O)
    [C@@H](O)[C@H](O)[C@H]3CO)c2)c1; CS(=O)(
    =O)c1cc(cc(c1)Br)NCc2cccc(c2)CN3C[C@@H](
    [C@H]([C@@H]([C@H]3CO)O)O)O; C[S](=O)(=O
    )c1cc(Br)cc(NCc2cccc(CN3C[CH](O)[CH](O)[
    CH](O)[CH]3CO)c2)c1    		 (2R,3R,4R,5S)-1-[(3-{[3-bromo-5-(methanesulfonyl)anilino]methyl}phenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
    41253
    WT1    		 2 C29 H40 N4 O5 InChI=1S/C29H40N4O5/c1-10
    -12-20(11-2)38-23-14-13-1
    9(29(4,5)6)15-21(23)30-28
    (34)27-18(3)33(32-31-27)2
    2-16-25(36-8)26(37-9)17-2
    4(22)35-7/h13-17,20H,10-1
    2H2,1-9H3,(H,30,34)/t20-/
    m0/s1;
    YFTNXUROGXJXND-FQEVSTJZSA-N    		 CC(C)(C)c1cc(NC(=O)c2nnn(c3cc(OC)c(cc3OC
    )OC)c2C)c(OC(CC)CCC)cc1; CCC[C@H](CC)Oc1
    ccc(cc1NC(=O)c2c(n(nn2)c3cc(c(cc3OC)OC)O
    C)C)C(C)(C)C; CCC[C@H](CC)Oc1ccc(cc1NC(=
    O)c2nnn(c2C)c3cc(OC)c(OC)cc3OC)C(C)(C)C;
    CCCC(CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc(
    c(cc3OC)OC)OC)C)C(C)(C)C; CCC[CH](CC)Oc1
    ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)c(OC)cc3O
    C)C(C)(C)C    		 (1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-5-methyl-1-(2,4,5-trimethoxyphenyl)-1H-1,2,3-triazole-4-carboxamide
    41254
    WT2
    ZINC000263620614    		 2 C7 H13 N3 O3 InChI=1S/C7H13N3O3/c8-5(7
    (12)13)2-1-3-10-6(9)4-11/
    h4-5H,1-3,8H2,(H2,9,10)(H
    ,12,13)/t5-/m0/s1;
    JPSGSOHVMKIFBG-YFKPBYRVSA-N    		 N[CH](CCCNC(=N)C=O)C(O)=O; N[C@@H](CCCNC
    (=N)C=O)C(O)=O; O=C(O)C(N)CCCNC(=[N@H])C
    =O; C(C[C@@H](C(=O)O)N)CNC(=N)C=O; C(CC(
    C(=O)O)N)CNC(=N)C=O    		 (S)-2-AMINO-5-(2-OXOACETIMIDAMIDO)PENTANOIC ACID
    41255
    WT3    		 1 C20 H20 F N5 O3 S InChI=1S/C20H20FN5O3S/c1-
    29-18-10-13(6-7-17(18)21)
    16-12-23-20-25-14-4-2-5-1
    5(11-14)30(27,28)24-9-3-8
    -22-19(16)26-20/h2,4-7,10
    -12,24H,3,8-9H2,1H3,(H2,2
    2,23,25,26);
    QPDPAWXTOAVKLC-UHFFFAOYSA-N    		 COc1cc(ccc1F)c2cnc3nc2NCCCNS(=O)(=O)c4cc
    cc(c4)N3; COc1cc(ccc1F)c2cnc3Nc4cccc(c4)
    [S](=O)(=O)NCCCNc2n3    		 6-(4-fluoranyl-3-methoxy-phenyl)-13$l^{6}-thia-2,4,8,12,19-pentazatricyclo[12.3.1.1^{3,7}]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide
    41256
    WT4
    ZINC000098209591    		 1 C14 H25 N3 O6 S2 InChI=1S/C14H25N3O6S2/c1-
    25-7-10(14(22)23)17-12(19
    )9(5-6-24)16-11(18)4-2-3-
    8(15)13(20)21/h8-10,24H,2
    -7,15H2,1H3,(H,16,18)(H,1
    7,19)(H,20,21)(H,22,23)/t
    8-,9-,10+/m0/s1;
    QPRNCXQXRPJRSM-LPEHRKFASA-N    		 CSC[C@H](C(=O)O)NC(=O)[C@H](CCS)NC(=O)CC
    C[C@@H](C(=O)O)N; O=C(NC(C(=O)O)CSC)C(NC
    (=O)CCCC(C(=O)O)N)CCS; CSC[CH](NC(=O)[CH
    ](CCS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O; CSC
    C(C(=O)O)NC(=O)C(CCS)NC(=O)CCCC(C(=O)O)N
    ; CSC[C@@H](NC(=O)[C@H](CCS)NC(=O)CCC[C@
    H](N)C(O)=O)C(O)=O    		 N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-S-methyl-D-cysteine
    41257
    WT5    		 3 C24 H30 N4 O4 InChI=1S/C24H30N4O4/c1-15
    -8-16(20-6-3-7-25-20)10-1
    9(9-15)26-11-17-4-2-5-18(
    27-17)12-28-13-22(30)24(3
    2)23(31)21(28)14-29/h2-10
    ,21-26,29-32H,11-14H2,1H3
    /t21-,22+,23-,24-/m1/s1;
    FVGKDBDETCVPLQ-UEQSERJNSA-N    		 Cc1cc(cc(c1)NCc2cccc(n2)CN3C[C@@H]([C@H]
    ([C@@H]([C@H]3CO)O)O)O)c4ccc[nH]4; Cc1cc
    (NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[
    C@H]3CO)n2)cc(c1)c4[nH]ccc4; Cc1cc(cc(c1
    )NCc2cccc(n2)CN3CC(C(C(C3CO)O)O)O)c4ccc[
    nH]4; Cc1cc(NCc2cccc(CN3C[CH](O)[CH](O)[
    CH](O)[CH]3CO)n2)cc(c1)c4[nH]ccc4; Cc1cc
    (cc(c1)c1ccc[NH]1)NCc1nc(CN2CC(O)C(O)C(O
    )C2CO)ccc1    		 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[6-({[(5M)-3-methyl-5-(1H-pyrrol-2-yl)phenyl]amino}methyl)pyridin-2-yl]methyl}piperidine-3,4,5-triol
    41258
    WT7    		 3 C14 H22 N5 O7 P InChI=1S/C14H22N5O7P/c1-2
    -3-4-24-27(22,23)25-5-8-1
    0(20)11(21)14(26-8)19-7-1
    8-9-12(15)16-6-17-13(9)19
    /h6-8,10-11,14,20-21H,2-5
    H2,1H3,(H,22,23)(H2,15,16
    ,17)/t8-,10-,11-,14-/m1/s
    1;
    VOMQEXIAZJZJAB-IDTAVKCVSA-N    		 CCCCO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1
    O)n2cnc3c(N)ncnc23; C1(C(C(C(O1)n3cnc2c(
    N)ncnc23)O)O)COP(OCCCC)(=O)O; CCCCOP(=O)
    (O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3
    c2ncnc3N)O)O; CCCCOP(=O)(O)OCC1C(C(C(O1)
    n2cnc3c2ncnc3N)O)O; CCCCO[P](O)(=O)OC[C@
    H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncn
    c23    		 5'-O-[(S)-butoxy(hydroxy)phosphoryl]adenosine
    41259
    WTA    		 13 C12 H18 N5 O7 P InChI=1S/C12H18N5O7P/c1-2
    -22-25(20,21)23-3-6-8(18)
    9(19)12(24-6)17-5-16-7-10
    (13)14-4-15-11(7)17/h4-6,
    8-9,12,18-19H,2-3H2,1H3,(
    H,20,21)(H2,13,14,15)/t6-
    ,8-,9-,12-/m1/s1;
    MXYRBUKSSSUFQO-WOUKDFQISA-N    		 CCOP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O
    )O; CCO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH
    ]1O)n2cnc3c(N)ncnc23; CCO[P](O)(=O)OC[C@
    H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncn
    c23; CCOP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@
    @H](O1)n2cnc3c2ncnc3N)O)O; C1(C(C(O)C(CO
    P(O)(=O)OCC)O1)O)n2c3c(nc2)c(N)ncn3    		 5'-O-[(S)-ethoxy(hydroxy)phosphoryl]adenosine
    41260
    WTC
    CHEMBL572934
    ZINC000044713071    		 2 C17 H18 N4 O InChI=1S/C17H18N4O/c22-17
    -14-11-18-21(13-8-4-5-9-1
    3)16(14)19-15(20-17)10-12
    -6-2-1-3-7-12/h1-3,6-7,11
    ,13H,4-5,8-10H2,(H,19,20,
    22);
    FVOYQCUKGQGDKH-UHFFFAOYSA-N    		 O=C1NC(=Nc2n(ncc12)C3CCCC3)Cc4ccccc4; c1
    ccc(cc1)CC2=Nc3c(cnn3C4CCCC4)C(=O)N2; O=
    C1NC(=Nc2c1cnn2C3CCCC3)Cc4ccccc4    		 6-benzyl-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
    41261
    WTD    		 2 C20 H17 F2 N3 O5 InChI=1S/C20H17F2N3O5/c1-
    30-14-9-10(5-6-13(14)26)7
    -8-23-19(28)16-17(27)20(2
    9)25-18(24-16)15-11(21)3-
    2-4-12(15)22/h2-6,9,26-27
    H,7-8H2,1H3,(H,23,28)(H,2
    4,25,29);
    YORHGKVJYLNOPJ-UHFFFAOYSA-N    		 COc3cc(CCNC(C2=C(C(=O)N=C(c1c(cccc1F)F)N
    2)O)=O)ccc3O; COc1cc(ccc1O)CCNC(=O)C2=C(
    C(=O)N=C(N2)c3c(cccc3F)F)O; COc1cc(CCNC(
    =O)C2=C(O)C(=O)N=C(N2)c3c(F)cccc3F)ccc1O    		 2-(2,6-difluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
    41262
    WTE    		 2 C34 H42 F N3 O7 InChI=1S/C34H42FN3O7/c1-2
    2(2)17-29(31(39)36-27(20-
    28-9-6-15-43-28)19-25-14-
    16-44-33(25)41)37-32(40)3
    0(18-23-10-12-26(35)13-11
    -23)38-34(42)45-21-24-7-4
    -3-5-8-24/h3-5,7-8,10-13,
    19,22,27-30H,6,9,14-18,20
    -21H2,1-2H3,(H,36,39)(H,3
    7,40)(H,38,42)/b25-19-/t2
    7-,28+,29+,30+/m1/s1;
    MSFOIQNYTTYSCY-JIXKKDCZSA-N    		 CC(C)CC(C(=O)NC(CC1CCCO1)C=C2CCOC2=O)NC(
    =O)C(Cc3ccc(cc3)F)NC(=O)OCc4ccccc4; CC(C
    )C[C@@H](C(=O)N[C@@H](C[C@@H]1CCCO1)/C=C
    \2/CCOC2=O)NC(=O)[C@H](Cc3ccc(cc3)F)NC(=
    O)OCc4ccccc4; CC(C)C[CH](NC(=O)[CH](Cc1c
    cc(F)cc1)NC(=O)OCc2ccccc2)C(=O)N[CH](C[C
    H]3CCCO3)C=C4CCOC4=O; CC(C)C[C@H](NC(=O)
    [C@H](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O
    )N[C@@H](C[C@@H]3CCCO3)/C=C4/CCOC4=O; Fc
    1ccc(cc1)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC(
    C)C)C(=O)NC(CC1CCCO1)\C=C1\CCOC1=O    		 N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-[(2S,3Z)-1-[(2S)-oxolan-2-yl]-3-(2-oxooxolan-3-ylidene)propan-2-yl]-L-leucinamide;
    GSK4365096A
    41263
    WTF
    CHEMBL4641320    		 8 C21 H22 F N3 O3 S2 InChI=1S/C21H22FN3O3S2/c1
    -3-30(27,28)19-7-5-4-6-16
    (19)20(26)25-11-10-24(13-
    14(25)2)21-23-17-9-8-15(2
    2)12-18(17)29-21/h4-9,12,
    14H,3,10-11,13H2,1-2H3/t1
    4-/m0/s1;
    UKQOLPNYRVPCBM-AWEZNQCLSA-N    		 CC[S](=O)(=O)c1ccccc1C(=O)N2CCN(C[C@@H]2
    C)c3sc4cc(F)ccc4n3; CCS(=O)(=O)c1ccccc1C
    (=O)N2CCN(CC2C)c3nc4ccc(cc4s3)F; CCS(=O)
    (=O)c4c(C(=O)N1C(CN(CC1)c2nc3c(s2)cc(cc3
    )F)C)cccc4; CC[S](=O)(=O)c1ccccc1C(=O)N2
    CCN(C[CH]2C)c3sc4cc(F)ccc4n3; CCS(=O)(=O
    )c1ccccc1C(=O)N2CCN(C[C@@H]2C)c3nc4ccc(c
    c4s3)F    		 [2-(ethylsulfonyl)phenyl][(2S)-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazin-1-yl]methanone
    41264
    WTG    		 1 C20 H18 F N3 O5 InChI=1S/C20H18FN3O5/c1-2
    9-15-10-11(6-7-14(15)25)8
    -9-22-19(27)16-17(26)20(2
    8)24-18(23-16)12-4-2-3-5-
    13(12)21/h2-7,10,25-26H,8
    -9H2,1H3,(H,22,27)(H,23,2
    4,28);
    HSBCFDIQFPZSGO-UHFFFAOYSA-N    		 COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)N=C(N2)c3
    ccccc3F)O; COc1cc(CCNC(=O)C2=C(O)C(=O)N=
    C(N2)c3ccccc3F)ccc1O; c3c(c(OC)cc(CCNC(=
    O)C2=C(O)C(=O)N=C(c1c(cccc1)F)N2)c3)O    		 2-(2-fluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
    41265
    WTI
    CHEMBL602931
    ZINC000045386294    		 1 C18 H15 N3 O3 S InChI=1S/C18H15N3O3S/c19-
    17-13(10-1-3-11(4-2-10)18
    (20)22)7-12(8-21-17)16-15
    -14(9-25-16)23-5-6-24-15/
    h1-4,7-9H,5-6H2,(H2,19,21
    )(H2,20,22);
    AWUXFIAHZKNRJF-UHFFFAOYSA-N    		 c1cc(ccc1c2cc(cnc2N)c3c4c(cs3)OCCO4)C(=O
    )N; NC(=O)c1ccc(cc1)c2cc(cnc2N)c3scc4OCC
    Oc34; O=C(N)c1ccc(cc1)c4cc(c2scc3OCCOc23
    )cnc4N    		 4-[2-AMINO-5-(2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXIN-5-YL)PYRIDIN-3-YL]BENZAMIDE
    41266
    WTJ
    CHEMBL598973
    ZINC000045365283    		 1 C16 H20 N4 O3 S InChI=1S/C16H20N4O3S/c1-2
    0(2)4-3-18-16(21)11-7-10(
    8-19-15(11)17)14-13-12(9-
    24-14)22-5-6-23-13/h7-9H,
    3-6H2,1-2H3,(H2,17,19)(H,
    18,21);
    XGNFTBBPLXKQQH-UHFFFAOYSA-N    		 CN(C)CCNC(=O)c1cc(cnc1N)c2c3c(cs2)OCCO3;
    CN(C)CCNC(=O)c1cc(cnc1N)c2scc3OCCOc23;
    O=C(NCCN(C)C)c3cc(c1scc2OCCOc12)cnc3N    		 2-AMINO-5-(2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXIN-5-YL)-N-[2-(DIMETHYLAMINO)ETHYL]PYRIDINE-3-CARBOXAMIDE
    41267
    WTM    		 1 C19 H17 F N4 O4 InChI=1S/C19H17FN4O4/c1-2
    8-14-10-11(6-8-21-14)7-9-
    22-18(26)15-16(25)19(27)2
    4-17(23-15)12-4-2-3-5-13(
    12)20/h2-6,8,10,25H,7,9H2
    ,1H3,(H,22,26)(H,23,24,27
    );
    UVUDZFBAAXHOBN-UHFFFAOYSA-N    		 COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)c3cccc
    c3F)ccn1; C=1(NC(=O)C(=C(N=1)C(=O)NCCc2c
    c(OC)ncc2)O)c3ccccc3F; COc1cc(ccn1)CCNC(
    =O)C2=C(C(=O)NC(=N2)c3ccccc3F)O    		 2-(2-fluorophenyl)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-1,6-dihydropyrimidine-4-carboxamide
    41268
    WTN
    CHEMBL5219789    		 1 C20 H25 N5 O4 S InChI=1S/C20H25N5O4S/c1-2
    1-14-10-25-19(29-11-14)17
    (9-22-25)30(27,28)24-20(2
    6)23-18-15-6-2-4-12(15)8-
    13-5-3-7-16(13)18/h8-9,14
    ,21H,2-7,10-11H2,1H3,(H2,
    23,24,26)/t14-/m0/s1;
    NDRARVKETDZHBS-AWEZNQCLSA-N    		 CNC1Cn2c(c(cn2)S(=O)(=O)NC(=O)Nc3c4c(cc5
    c3CCC5)CCC4)OC1; CN[CH]1COc2n(C1)ncc2[S]
    (=O)(=O)NC(=O)Nc3c4CCCc4cc5CCCc35; O=C(N
    c1c2CCCc2cc2CCCc21)NS(=O)(=O)c1cnn2CC(CO
    c12)NC; CN[C@@H]1COc2n(C1)ncc2[S](=O)(=O
    )NC(=O)Nc3c4CCCc4cc5CCCc35; CN[C@H]1Cn2c
    (c(cn2)S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)C
    CC4)OC1    		 (6S,8R)-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide
    41269
    WTP
    CHEMBL3426891
    ZINC000223794853    		 2 C20 H27 Cl N6 O InChI=1S/C20H27ClN6O/c1-2
    6-8-10-27(11-9-26)16-6-4-
    15(5-7-16)24-20-23-14-18(
    21)19(25-20)22-13-17-3-2-
    12-28-17/h4-7,14,17H,2-3,
    8-13H2,1H3,(H2,22,23,24,2
    5)/t17-/m1/s1;
    MMJSYUQCKWEFRW-QGZVFWFLSA-N    		 CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)NCC4CCC
    O4)Cl; CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(NC[C
    @H]4CCCO4)n3)cc2; c1(nc(ncc1Cl)Nc3ccc(N2
    CCN(C)CC2)cc3)NCC4OCCC4; CN1CCN(CC1)c2cc
    c(cc2)Nc3ncc(c(n3)NC[C@H]4CCCO4)Cl; CN1C
    CN(CC1)c2ccc(Nc3ncc(Cl)c(NC[CH]4CCCO4)n3
    )cc2    		 5-chloro-N~2~-[4-(4-methylpiperazin-1-yl)phenyl]-N~4~-{[(2R)-oxolan-2-yl]methyl}pyrimidine-2,4-diamine
    41270
    WTQ    		 3 C5 H5 N O2 InChI=1S/C5H5NO2/c7-4-2-1
    -3-5(8)6-4/h1-3H,(H2,6,7,
    8);
    WLFXSECCHULRRO-UHFFFAOYSA-N    		 Oc1cccc(O)n1; c1cc(nc(c1)O)O pyridine-2,6-diol
    41271
    WTS
    CHEMBL27768
    ZINC000004096162    		 1 C28 H40 O8 InChI=1S/C28H40O8/c1-7-9-
    20(30)35-24-16(4)27(34)18
    (22-25(5,6)28(22,24)36-21
    (31)10-8-2)12-17(14-29)13
    -26(33)19(27)11-15(3)23(2
    6)32/h11-12,16,18-19,22,2
    4,29,33-34H,7-10,13-14H2,
    1-6H3/t16-,18+,19-,22-,24
    -,26-,27-,28-/m1/s1;
    BQJRUJTZSGYBEZ-YVQNUNKESA-N    		 CCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O
    )CO)C4C1(C4(C)C)OC(=O)CCC)O)C; CCCC(=O)O
    [C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@
    H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)O
    C(=O)CCC)O)C; CCCC(=O)O[C@@H]1[C@@H](C)[
    C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)[C@H]2C=
    C(C)C3=O)[C@@H]4C(C)(C)[C@]14OC(=O)CCC;
    CC4=CC1C(CC(CO)=CC2C1(O)C(C(C3(C2C3(C)C)
    OC(=O)CCC)OC(CCC)=O)C)(C4=O)O; CCCC(=O)O
    [CH]1[CH](C)[C]2(O)[CH](C=C(CO)C[C]3(O)[
    CH]2C=C(C)C3=O)[CH]4C(C)(C)[C]14OC(=O)CC
    C    		 Phorbol 12,13-dibutyrate;
    (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dibutanoate
    41272
    WTT    		 2 C30 H28 F3 N3 O4 InChI=1S/C30H28F3N3O4/c31
    -30(32,33)40-25-12-3-20(4
    -13-25)16-34-29(39)26-18-
    36-17-24(11-14-27(36)35-2
    6)23-9-7-22(8-10-23)21-5-
    1-19(2-6-21)15-28(37)38/h
    3-4,7-14,17-19,21H,1-2,5-
    6,15-16H2,(H,34,39)(H,37,
    38)/t19-,21-;
    KFGSQOIWOCDWAS-XUTJKUGGSA-N    		 c1cc(ccc1CNC(=O)c2cn3cc(ccc3n2)c4ccc(cc4
    )C5CCC(CC5)CC(=O)O)OC(F)(F)F; OC(=O)C[C@
    H]1CC[C@@H](CC1)c2ccc(cc2)c3ccc4nc(cn4c3
    )C(=O)NCc5ccc(OC(F)(F)F)cc5; O=C(O)CC1CC
    C(CC1)c1ccc(cc1)c1ccc2nc(cn2c1)C(=O)NCc1
    ccc(OC(F)(F)F)cc1; OC(=O)C[CH]1CC[CH](CC
    1)c2ccc(cc2)c3ccc4nc(cn4c3)C(=O)NCc5ccc(
    OC(F)(F)F)cc5    		 [(1S,4r)-4-{4-[(4S)-2-({[4-(trifluoromethoxy)phenyl]methyl}carbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl}cyclohexyl]acetic acid
    41273
    WTV    		 2 C34 H44 F N3 O7 InChI=1S/C34H44FN3O7/c1-2
    2(2)17-29(31(39)36-27(20-
    28-9-6-15-43-28)19-25-14-
    16-44-33(25)41)37-32(40)3
    0(18-23-10-12-26(35)13-11
    -23)38-34(42)45-21-24-7-4
    -3-5-8-24/h3-5,7-8,10-13,
    22,25,27-30H,6,9,14-21H2,
    1-2H3,(H,36,39)(H,37,40)(
    H,38,42)/t25-,27+,28+,29-
    ,30-/m0/s1;
    KTLVPXDSLURVFT-PAVWDGINSA-N    		 CC(C)C[C@@H](C(=O)N[C@H](C[C@@H]1CCOC1=O
    )C[C@H]2CCCO2)NC(=O)[C@H](Cc3ccc(cc3)F)N
    C(=O)OCc4ccccc4; Fc1ccc(cc1)CC(NC(=O)OCc
    1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCCO1)
    CC1CCOC1=O; CC(C)C[CH](NC(=O)[CH](Cc1ccc
    (F)cc1)NC(=O)OCc2ccccc2)C(=O)N[CH](C[CH]
    3CCCO3)C[CH]4CCOC4=O; CC(C)C[C@H](NC(=O)
    [C@H](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O
    )N[C@@H](C[C@H]3CCCO3)C[C@@H]4CCOC4=O; C
    C(C)CC(C(=O)NC(CC1CCOC1=O)CC2CCCO2)NC(=O
    )C(Cc3ccc(cc3)F)NC(=O)OCc4ccccc4    		 N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2R)-1-[(2R)-oxolan-2-yl]-3-[(3R)-2-oxooxolan-3-yl]propan-2-yl}-L-leucinamide
    41274
    WTZ
    ZINC000001731112    		 1 C5 H10 O4 InChI=1S/C5H10O4/c1-3(6)5
    (2,9)4(7)8/h3,6,9H,1-2H3,
    (H,7,8)/t3-,5-/m1/s1;
    AOWPAWLEXIYETE-NQXXGFSBSA-N    		 C[C@H]([C@](C)(C(=O)O)O)O; CC(C(C)(C(=O)
    O)O)O; O=C(O)C(O)(C)C(O)C; C[CH](O)[C](C
    )(O)C(O)=O; C[C@@H](O)[C@@](C)(O)C(O)=O    		 (2R,3R)-2,3-Dihydroxy-2-methylbutanoic acid
    41275
    WU0
    CHEMBL66223    		 1 C20 H14 O4 InChI=1S/C20H14O4/c21-19(
    22)15-8-4-13(5-9-15)17-2-
    1-3-18(12-17)14-6-10-16(1
    1-7-14)20(23)24/h1-12H,(H
    ,21,22)(H,23,24);
    KFHMRRYUOBRPAA-UHFFFAOYSA-N    		 c1cc(cc(c1)c2ccc(cc2)C(=O)O)c3ccc(cc3)C(
    =O)O; OC(=O)c1ccc(cc1)c2cccc(c2)c3ccc(cc
    3)C(O)=O    		 4-[3-(4-carboxyphenyl)phenyl]benzoic acid;
    [1,1':3',1''-Terphenyl]-4,4''-dicarboxylic acid
    41276
    WU1
    CHEMBL4853072    		 2 C27 H31 Cl N4 O2 InChI=1S/C27H31ClN4O2/c1-
    17-26(18(2)34-31-17)20-13
    -14-32-25(16-20)30-23(27(
    32)29-21-7-5-4-6-8-21)11-
    9-19-10-12-24(33-3)22(28)
    15-19/h10,12-16,21,29H,4-
    9,11H2,1-3H3;
    NZXSWCLCRDCHGN-UHFFFAOYSA-N    		 Cc1c(c(on1)C)c2ccn3c(c2)nc(c3NC4CCCCC4)C
    Cc5ccc(c(c5)Cl)OC; COc1ccc(CCc2nc3cc(ccn
    3c2NC4CCCCC4)c5c(C)onc5C)cc1Cl    		 2-[2-(3-chloranyl-4-methoxy-phenyl)ethyl]-~{N}-cyclohexyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-3-amine
    41277
    WU2    		 2 C29 H40 N4 O4 InChI=1S/C29H40N4O4/c1-10
    -12-21(11-2)37-24-14-13-2
    0(29(5,6)7)16-22(24)30-28
    (34)27-19(4)33(32-31-27)2
    3-15-18(3)25(35-8)17-26(2
    3)36-9/h13-17,21H,10-12H2
    ,1-9H3,(H,30,34)/t21-/m0/
    s1;
    VDHSAAKREKQAEL-NRFANRHFSA-N    		 CCC[CH](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3c
    c(C)c(OC)cc3OC)C(C)(C)C; CCCC(CC)Oc1ccc(
    cc1NC(=O)c2c(n(nn2)c3cc(c(cc3OC)OC)C)C)C
    (C)(C)C; CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2c
    (n(nn2)c3cc(c(cc3OC)OC)C)C)C(C)(C)C; CCC
    [C@H](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(
    C)c(OC)cc3OC)C(C)(C)C; CC(C)(C)c1cc(NC(=
    O)c2nnn(c3cc(C)c(cc3OC)OC)c2C)c(OC(CC)CC
    C)cc1    		 (1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
    41278
    WU4    		 1 C28 H37 N3 O InChI=1S/C28H37N3O/c1-17(
    2)11-12-19-9-6-10-20-21-1
    4-27-16-31-18(3)8-7-13-28
    (31,25(32)30-27)15-22(27)
    26(4,5)24(21)29-23(19)20/
    h6,9-11,18,22,29H,7-8,12-
    16H2,1-5H3,(H,30,32)/t18-
    ,22+,27+,28-/m0/s1;
    OMTRTWVJZBEAAJ-AEQSLLNGSA-N    		 CC1CCCC23N1CC4(Cc5c6cccc(c6[nH]c5C(C4C2)
    (C)C)CC=C(C)C)NC3=O; C[C@H]1CCC[C@@]23C[
    C@@H]4C(C)(C)c5[nH]c6c(CC=C(C)C)cccc6c5C
    [C@]4(CN12)NC3=O; N2C(=O)C51N(C(CCC1)C)C
    C24Cc6c3c(c(ccc3)C\C=C(/C)C)nc6C(C)(C)C4
    C5; C[C@H]1CCC[C@]23N1C[C@@]4(Cc5c6cccc(
    c6[nH]c5C([C@H]4C2)(C)C)CC=C(C)C)NC3=O;
    C[CH]1CCC[C]23C[CH]4C(C)(C)c5[nH]c6c(CC=
    C(C)C)cccc6c5C[C]4(CN12)NC3=O    		 (6aR,7aS,11S,13aS)-6,6,11-trimethyl-4-(3-methylbut-2-en-1-yl)-6,6a,7,8,9,10,11,14-octahydro-5H,13H-13a,7a-(epiminomethano)quinolizino[2,3-b]carbazol-16-one
    41279
    WU5    		 10 C25 H41 F O2 InChI=1S/C25H41FO2/c1-16(
    4-6-19(28)15-26)21-8-9-22
    -20-7-5-17-14-18(27)10-12
    -24(17,2)23(20)11-13-25(2
    1,22)3/h16-18,20-23,27H,4
    -15H2,1-3H3/t16-,17-,18-,
    20+,21-,22+,23+,24+,25-/m
    1/s1;
    YECICDGDDQGLJC-QIAJLKNUSA-N    		 C[C@H](CCC(=O)CF)[C@H]1CC[C@@H]2[C@@]1(C
    C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O
    )C)C; CC(CCC(=O)CF)C1CCC2C1(CCC3C2CCC4C3
    (CCC(C4)O)C)C; FCC(=O)CCC(C)C1CCC2C3CCC4
    CC(O)CCC4(C)C3CCC12C; C[CH](CCC(=O)CF)[C
    H]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[
    CH]3CC[C]12C; C[C@H](CCC(=O)CF)[C@H]1CC[
    C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)
    [C@H]3CC[C@]12C    		 (5R)-1-fluoro-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-7-hydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]hexan-2-one (non-preferred name)
    41280
    WU6    		 4 C26 H32 N4 O6 InChI=1S/C26H32N4O6/c1-7-
    9-18(8-2)36-22-12-10-17(2
    6(32)35-6)14-20(22)27-25(
    31)24-16(3)30(29-28-24)21
    -15-19(33-4)11-13-23(21)3
    4-5/h10-15,18H,7-9H2,1-6H
    3,(H,27,31)/t18-/m0/s1;
    BBIKGMAYADRVGI-SFHVURJKSA-N    		 CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3
    cc(OC)ccc3OC)C(=O)OC; CCC[CH](CC)Oc1ccc(
    cc1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC)C(=O)O
    C; CCCC(CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3c
    c(ccc3OC)OC)C)C(=O)OC; O=C(OC)c1cc(NC(=O
    )c2nnn(c3cc(ccc3OC)OC)c2C)c(OC(CC)CCC)cc
    1; CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2c(n(nn2
    )c3cc(ccc3OC)OC)C)C(=O)OC    		 methyl 3-{[(1P)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carbonyl]amino}-4-{[(3S)-hexan-3-yl]oxy}benzoate
    41281
    WU7    		 1 C41 H82 N2 O6 P InChI=1S/C41H81N2O6P/c1-6
    -8-10-12-14-16-18-20-21-2
    3-25-27-29-31-33-35-41(45
    )42-39(38-49-50(46,47)48-
    37-36-43(3,4)5)40(44)34-3
    2-30-28-26-24-22-19-17-15
    -13-11-9-7-2/h20-21,32,34
    ,39-40,44H,6-19,22-31,33,
    35-38H2,1-5H3,(H-,42,45,4
    6,47)/p+1/b21-20-,34-32+/
    t39-,40-/m0/s1;
    NBEADXWAAWCCDG-MIWXFSMVSA-O    		 C(CCCCCCCCCC)CCC=[C@H]C(O)C(COP(OCC[N+](
    C)(C)C)(O)=O)NC(CCCCCCC[C@H]=CCCCCCCCC)=
    O; CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(
    =O)OCC[N+](C)(C)C)NC(=O)CCCCCCCC=CCCCCCC
    CC; CCCCCCCCCCCCCC=CC(C(COP(=O)(O)OCC[N+
    ](C)(C)C)NC(=O)CCCCCCCC=CCCCCCCCC)O; CCC
    CCCCCCCCCC\C=C\[C@H](O)[C@H](CO[P](O)(=O
    )OCC[N+](C)(C)C)NC(=O)CCCCCCC\C=C/CCCCCC
    CC; CCCCCCCCCCCCC/C=C/[C@@H]([C@H](COP(=
    O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\CC
    CCCCCC)O    		 (4S,7S,17Z)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphahexacos-17-en-1-aminium;
    N-oleoylsphingosine-1-phosphocholine;
    C18:1 Sphingomyelin
    41282
    WU9    		 2 C32 H51 F O4 InChI=1S/C32H51FO4/c1-5-1
    6-35-17-18-36-19-20-37-26
    -12-14-31(3)24(21-26)7-9-
    27-29-11-10-28(23(2)6-8-2
    5(34)22-33)32(29,4)15-13-
    30(27)31/h1,23-24,26-30H,
    6-22H2,2-4H3/t23-,24-,26-
    ,27+,28-,29+,30+,31+,32-/
    m1/s1;
    SORPIYTZLRHZCE-XONLEZLMSA-N    		 C[C@H](CCC(=O)CF)[C@H]1CC[C@H]2[C@@H]3CC
    [C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C
    )OCCOCCOCC#C; CC(CCC(=O)CF)C1CCC2C1(CCC3
    C2CCC4C3(CCC(C4)OCCOCCOCC#C)C)C; C[C@H](
    CCC(=O)CF)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3
    [C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OCCOCCOC
    C#C)C)C; C[CH](CCC(=O)CF)[CH]1CC[CH]2[CH
    ]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC
    COCCOCC#C; FCC(=O)CCC(C)C1CCC2C3CCC4CC(C
    CC4(C)C3CCC12C)OCCOCCOCC#C    		 (5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-9a,11a-dimethyl-7-(2-{2-[(prop-2-yn-1-yl)oxy]ethoxy}ethoxy)hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name)
    41283
    WUA    		 1 C47 H96 N2 O6 P InChI=1S/C47H95N2O6P/c1-6
    -8-10-12-14-16-18-20-21-2
    2-23-24-25-26-27-29-31-33
    -35-37-39-41-47(51)48-45(
    44-55-56(52,53)54-43-42-4
    9(3,4)5)46(50)40-38-36-34
    -32-30-28-19-17-15-13-11-
    9-7-2/h38,40,45-46,50H,6-
    37,39,41-44H2,1-5H3,(H-,4
    8,51,52,53)/p+1/b40-38+/t
    45-,46-/m0/s1;
    QEDPUVGSSDPBMD-ZVBYXNGSSA-O    		 CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(
    =O)(O)OCC[N+](C)(C)C)[C@H](/C=C/CCCCCCCC
    CCCCC)O; CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(
    COP(=O)(O)OCC[N+](C)(C)C)C(C=CCCCCCCCCCC
    CCC)O; [N+](C)(CCOP(OCC(C(\C=C\CCCCCCCCC
    CCCC)O)NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)(O)
    =O)(C)C; CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C
    H](CO[P](O)(=O)OCC[N+](C)(C)C)[CH](O)C=C
    CCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCCCCCCCC(
    =O)N[C@@H](CO[P](O)(=O)OCC[N+](C)(C)C)[C
    @@H](O)\C=C\CCCCCCCCCCCCC    		 (4R,7S)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphadotriacontan-1-aminium;
    N-lignoceroylsphingosine-1-phosphocholine;
    C24 Sphingomyelin
    41284
    WUB
    ZINC000100190646    		 2 C13 H12 N2 O2 InChI=1S/C13H12N2O2/c16-1
    3(17)8-4-3-7-11-12(8)15-1
    0-6-2-1-5-9(10)14-11/h1-3
    ,5-8,12,15H,4H2,(H,16,17)
    /t8-,12+/m1/s1;
    JMGCBMVXHPNSFZ-PELKAZGASA-N    		 OC(=O)[CH]1CC=CC2=Nc3ccccc3N[CH]12; c1cc
    c2c(c1)NC3C(CC=CC3=N2)C(=O)O; c1ccc2c(c1
    )N[C@H]3[C@@H](CC=CC3=N2)C(=O)O; OC(=O)[
    C@@H]1CC=CC2=Nc3ccccc3N[C@@H]12; O=C(O)C
    3CC=CC2=Nc1ccccc1NC23    		 (1R,10aS)-1,2,10,10a-tetrahydrophenazine-1-carboxylic acid
    41285
    WUC    		 1 C39 H41 Cl F N5 O5 S InChI=1S/C39H41ClFN5O5S/c
    1-44-36-30-11-12-32(40)35
    (36)37-31(33(43-46(37)3)2
    0-50-15-14-49-4)22-52-21-
    26-19-27(45(2)42-26)9-7-2
    3-16-24-18-25(41)8-10-28(
    24)34(17-23)51-13-5-6-29(
    30)38(44)39(47)48/h8,10-1
    2,16-19H,5-7,9,13-15,20-2
    2H2,1-4H3,(H,47,48);
    QJXIDXIADATUOH-UHFFFAOYSA-N    		 Cn1c2cc(n1)CSCc3c(nn(c3-c4c(ccc5c4n(c(c5
    CCCOc6cc(cc7c6ccc(c7)F)CC2)C(=O)O)C)Cl)C
    )COCCOC; COCCOCc1nn(C)c2c1CSCc3cc(CCc4cc
    (OCCCc5c6ccc(Cl)c2c6n(C)c5C(O)=O)c7ccc(F
    )cc7c4)n(C)n3; O=C(O)c1n(C)c2c3ccc(Cl)c2
    c2c(CSCc4nn(C)c(CCc5cc6cc(F)ccc6c(OCCCc3
    1)c5)c4)c(COCCOC)nn2C    		 (15P)-17-chloro-33-fluoro-12-[(2-methoxyethoxy)methyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentaazaheptacyclo[27.7.1.1~4,7~.0~11,15~.0~16,21~.0~20,24~.0~30,35~]octatriaconta-1(36),4(38),6,11(15),12,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid
    41286
    WUD
    CHEMBL1863513
    ZINC000100037855    		 1 C25 H34 O6 InChI=1S/C25H34O6/c1-7-12
    (2)22(29)31-21-13(3)10-24
    -14(4)8-17-18(23(17,5)6)1
    6(20(24)28)9-15(11-26)19(
    27)25(21,24)30/h7,9-10,14
    ,16-19,21,26-27,30H,8,11H
    2,1-6H3/b12-7-/t14-,16+,1
    7-,18+,19-,21+,24+,25+/m1
    /s1;
    VDJHFHXMUKFKET-WDUFCVPESA-N    		 C/C=C(/C)C(=O)O[C@H]1C(=C[C@@]23[C@H](C)
    C[C@@H]4[C@H]([C@H](C=C(CO)[C@@H](O)[C@]
    12O)C3=O)C4(C)C)C; CC=C(C)C(=O)O[CH]1C(=
    C[C]23[CH](C)C[CH]4[CH]([CH](C=C(CO)[CH]
    (O)[C]12O)C3=O)C4(C)C)C; C[C@H]=C(C(=O)O
    C3C4(C(O)C(CO)=CC1C(C4(C(CC2C1C2(C)C)C)C
    =C3C)=O)O)C; C/C=C(/C)\C(=O)O[C@H]1C(=C[
    C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]
    4[C@H](C4(C)C)C[C@H]3C)CO)O)O)C; CC=C(C)
    C(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)
    C)CC3C)CO)O)O)C    		 ingenol-3-angelate;
    ingenol mebutate;
    (1aR,2S,5R,5aS,6S,8aS,9R,10aR)-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-6-yl (2Z)-2-methylbut-2-enoate
    41287
    WUF    		 2 C41 H39 Fe N4 O4 InChI=1S/C34H34N4O4.C7H7.
    Fe/c1-7-21-17(3)25-13-26-
    19(5)23(9-11-33(39)40)31(
    37-26)16-32-24(10-12-34(4
    1)42)20(6)28(38-32)15-30-
    22(8-2)18(4)27(36-30)14-2
    9(21)35-25;1-7-5-3-2-4-6-
    7;/h7-8,13-16H,1-2,9-12H2
    ,3-6H3,(H4,35,36,37,38,39
    ,40,41,42);2-6H,1H2;/q;;+
    2/p-2/b25-13-,26-13-,27-1
    4-,28-15-,29-14-,30-15-,3
    1-16-,32-16-;;;
    APVPSSILXIDIAB-HXFTUNQESA-L    		 CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe](Cc5ccccc
    5)[N@]6C(=CC7=NC(=Cc4c(C=C)c3C)C(=C7C=C)
    C)C(=C(CCC(O)=O)C6=C2)C; O=C(O)CCC1=C(C)
    C2=CC=3C(C=C)=C(C)C4=Cc5c(C=C)c(C)c6C=C7
    C(C)=C(CCC(=O)O)C=8C=C1N2[Fe](Cc1ccccc1)
    (n65)(N4=3)N7=8; CC1=C(CCC(O)=O)C2=NC1=C
    c3n4[Fe](Cc5ccccc5)[N]6C(=CC7=NC(=Cc4c(C
    =C)c3C)C(=C7C=C)C)C(=C(CCC(O)=O)C6=C2)C;
    Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36([
    N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C
    7=C2)C)CCC(=O)O)Cc9ccccc9)C=C)C    		 benzyl[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)]iron
    41288
    WUG    		 2 C6 H11 N3 InChI=1S/C6H11N3/c1-4-6(3
    -7)9-5(2)8-4/h3,7H2,1-2H3
    ,(H,8,9);
    GEZOFSFHYQGWNK-UHFFFAOYSA-N    		 Cc1[nH]c(CN)c(C)n1; Cc1c(CN)nc(n1)C; Cc1
    c([nH]c(n1)C)CN    		 1-(2,4-dimethyl-1H-imidazol-5-yl)methanamine
    41289
    WUH    		 0 C20 H28 N4 O15 P2 InChI=1S/C20H30N4O15P2/c1
    -7-15-16-8(2)18(27)22-20(
    29)24(16)14-4-10(12(38-14
    )6-35-40(30,31)32)39-41(3
    3,34)36-5-11-9(25)3-13(37
    -11)23(15)19(28)21-17(7)2
    6/h9-16,25-27H,3-6H2,1-2H
    3,(H,21,28)(H,22,29)(H,33
    ,34)(H2,30,31,32)/p-2/t9-
    ,10-,11+,12+,13+,14+,15-,
    16+/m0/s1;
    MLKSHAMOXDJESO-BIELKLQGSA-L    		 CC1=C(NC(=O)N2C1C3C(=C(NC(=O)N3C4CC(C(O4
    )COP(=O)(O)O)OP(=O)(OCC5C(CC2O5)O)O)[O-]
    )C)[O-]; CC1=C([O-])NC(=O)N2[C@H]3C[C@H]
    (O)[C@@H](CO[P](O)(=O)O[C@H]4C[C@@H](O[C
    @@H]4CO[P](O)(O)=O)N5[C@@H]([C@H]12)C(=C
    ([O-])NC5=O)C)O3; CC1=C(NC(=O)N2[C@@H]1[
    C@H]3C(=C(NC(=O)N3[C@H]4C[C@@H]([C@H](O4
    )COP(=O)(O)O)OP(=O)(OC[C@@H]5[C@H](C[C@H
    ]2O5)O)O)[O-])C)[O-]; CC1=C([O-])NC(=O)N
    2[CH]3C[CH](O)[CH](CO[P](O)(=O)O[CH]4C[C
    H](O[CH]4CO[P](O)(O)=O)N5[CH]([CH]12)C(=
    C([O-])NC5=O)C)O3    		 Thymine dimer
    41290
    WUI    		 1 C26 H27 F3 N6 O InChI=1S/C26H27F3N6O/c1-1
    6-10-25(11-16,24-32-30-15
    -33(24)3)20-7-5-6-18(8-20
    )22-9-21(26(27,28)29)14-3
    5(23(22)36)17(2)19-12-31-
    34(4)13-19/h5-9,12-17H,10
    -11H2,1-4H3/t16-,17-,25+/
    m1/s1;
    QRNMXYQPWPALPI-BFIDETRKSA-N    		 CC1CC(C1)(c2cccc(c2)C3=CC(=CN(C3=O)[C@H]
    (C)c4cnn(c4)C)C(F)(F)F)c5nncn5C; C[CH]1C
    [C](C1)(c2cccc(c2)C3=CC(=CN([CH](C)c4cnn
    (C)c4)C3=O)C(F)(F)F)c5nncn5C; C[C@@H]1C[
    C@](C1)(c2cccc(c2)C3=CC(=CN([C@H](C)c4cn
    n(C)c4)C3=O)C(F)(F)F)c5nncn5C; CC1CC(C1)
    (c2cccc(c2)C3=CC(=CN(C3=O)C(C)c4cnn(c4)C
    )C(F)(F)F)c5nncn5C    		 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1~{R})-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one
    41291
    WUJ
    ZINC000000162619    		 2 C6 H8 N2 O2 InChI=1S/C6H8N2O2/c7-6(9)
    8-4-5-2-1-3-10-5/h1-3H,4H
    2,(H3,7,8,9);
    AUHRREWMYVOMRT-UHFFFAOYSA-N    		 NC(=O)NCc1occc1; NC(NCc1ccco1)=O; c1cc(o
    c1)CNC(=O)N    		 N-[(furan-2-yl)methyl]urea
    41292
    WUK    		 1 C27 H29 N3 O5 InChI=1S/C27H29N3O5/c1-18
    (21-13-7-10-19-8-3-5-11-2
    2(19)21)28-27(34)23-12-6-
    4-9-20(23)14-15-24(31)29-
    30-25(32)16-17-26(33)35-2
    /h3-13,18H,14-17H2,1-2H3,
    (H,28,34)(H,29,31)(H,30,3
    2)/t18-/m1/s1;
    KCRIVPTZKJZJHI-GOSISDBHSA-N    		 C[C@H](c1cccc2c1cccc2)NC(=O)c3ccccc3CCC(
    =O)NNC(=O)CCC(=O)OC; CC(c1cccc2c1cccc2)N
    C(=O)c3ccccc3CCC(=O)NNC(=O)CCC(=O)OC; CO
    C(=O)CCC(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H]
    (C)c2cccc3ccccc23; COC(=O)CCC(=O)NNC(=O)
    CCc1ccccc1C(=O)N[CH](C)c2cccc3ccccc23; O
    =C(OC)CCC(=O)NNC(=O)CCc1ccccc1C(=O)NC(C)
    c1cccc2ccccc21    		 methyl 4-{2-[3-(2-{[(1R)-1-(naphthalen-1-yl)ethyl]carbamoyl}phenyl)propanoyl]hydrazinyl}-4-oxobutanoate
    41293
    WUL
    CHEMBL2030376
    ZINC000084758264    		 1 C15 H14 Br N3 O3 InChI=1S/C15H14BrN3O3/c16
    -8-1-2-11-10(5-8)13-14(22
    -11)15(21)18-12(17-13)7-1
    9-4-3-9(20)6-19/h1-2,5,9,
    20H,3-4,6-7H2,(H,17,18,21
    )/t9-/m0/s1;
    FRRLLRQAGKSVMU-VIFPVBQESA-N    		 c1cc2c(cc1Br)c3c(o2)C(=O)NC(=N3)CN4CC[C@
    @H](C4)O; O[CH]1CCN(C1)CC2=Nc3c(oc4ccc(B
    r)cc34)C(=O)N2; c1cc2c(cc1Br)c3c(o2)C(=O
    )NC(=N3)CN4CCC(C4)O; Brc4cc3c(oc1c3N=C(N
    C1=O)CN2CCC(O)C2)cc4; O[C@H]1CCN(C1)CC2=
    Nc3c(oc4ccc(Br)cc34)C(=O)N2    		 8-BROMANYL-2-[[(3S)-3-OXIDANYLPYRROLIDIN-1-YL]METHYL]-3H-[1]BENZOFURO[3,2-D]PYRIMIDIN-4-ONE;
    (S)-8-BROMO-2-((3-HYDROXYPYRROLIDIN-1-YL)METHYL)
    41294
    WUM
    ZINC000001605296    		 2 C6 H11 N3 S InChI=1S/C6H11N3S/c1-9(2)
    3-5-4-10-6(7)8-5/h4H,3H2,
    1-2H3,(H2,7,8);
    HYQAPLLDHDEUSD-UHFFFAOYSA-N    		 CN(C)Cc1csc(n1)N; CN(C)Cc1csc(N)n1; CN(C
    )Cc1nc(sc1)N    		 4-[(dimethylamino)methyl]-1,3-thiazol-2-amine
    41295
    WUN
    ZINC000098209592    		 0 C13 H18 Cl N O5 InChI=1S/C13H18ClNO5/c14-
    8-3-1-7(2-4-8)6-19-12-9(5
    -16)20-13(18)10(15)11(12)
    17/h1-4,9-13,16-18H,5-6,1
    5H2/t9-,10-,11-,12-,13+/m
    1/s1;
    TULSZOYZXKMPMM-VEGXAWMVSA-N    		 N[CH]1[CH](O)O[CH](CO)[CH](OCc2ccc(Cl)cc
    2)[CH]1O; c1cc(ccc1CO[C@@H]2[C@H](O[C@@H
    ]([C@@H]([C@H]2O)N)O)CO)Cl; c1cc(ccc1COC
    2C(OC(C(C2O)N)O)CO)Cl; Clc1ccc(cc1)COC2C
    (OC(O)C(N)C2O)CO; N[C@H]1[C@@H](O)O[C@H]
    (CO)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O    		 2-amino-4-O-(4-chlorobenzyl)-2-deoxy-alpha-D-glucopyranose;
    (2S,3R,4R,5S,6R)-3-azanyl-5-[(4-chlorophenyl)methoxy]-6-(hydroxymethyl)oxane-2,4-diol;
    4-chlorobenzyl-alpha-D-glucosamine;
    2-amino-4-O-(4-chlorobenzyl)-2-deoxy-alpha-D-glucose;
    2-amino-4-O-(4-chlorobenzyl)-2-deoxy-D-glucose;
    2-amino-4-O-(4-chlorobenzyl)-2-deoxy-glucose
    41296
    WUO    		 15 C72 H135 O24 P InChI=1S/C72H135O24P/c1-5
    -8-11-14-17-19-21-23-25-2
    7-29-35-41-46-57(75)89-51
    -55-60(78)62(80)67(85)72(
    93-55)95-69-65(83)63(81)6
    4(82)68(94-71-66(84)61(79
    )59(77)54(48-73)92-71)70(
    69)96-97(86,87)90-50-53(9
    1-58(76)47-42-37-30-28-26
    -24-22-20-18-15-12-9-6-2)
    49-88-56(74)45-40-36-32-3
    1-34-39-44-52(4)43-38-33-
    16-13-10-7-3/h52-55,59-73
    ,77-85H,5-51H2,1-4H3,(H,8
    6,87)/t52-,53-,54-,55-,59
    -,60-,61+,62+,63+,64+,65-
    ,66+,67+,68-,69-,70+,71-,
    72-/m1/s1;
    NUQCUWACYIKWMU-RXWIBPKHSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H
    ]([C@@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([
    C@@H]([C@H]([C@@H]2OP(=O)(O)OC[C@@H](COC
    (=O)CCCCCCCC[C@H](C)CCCCCCCC)OC(=O)CCCCC
    CCCCCCCCCC)O[C@@H]3[C@H]([C@H]([C@@H]([C
    @H](O3)CO)O)O)O)O)O)O)O)O)O; CCCCCCCCCCC
    CCCCC(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(C2OP(
    =O)(O)OCC(COC(=O)CCCCCCCCC(C)CCCCCCCC)OC
    (=O)CCCCCCCCCCCCCCC)OC3C(C(C(C(O3)CO)O)O
    )O)O)O)O)O)O)O; CCCCCCCCCCCCCCCC(=O)OC[C
    H]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)[CH]
    (O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH
    ]2O[P](O)(=O)OC[CH](COC(=O)CCCCCCCC[CH](
    C)CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[CH](O)
    [CH](O)[CH]1O; CCCCCCCCCCCCCCCC(=O)OC[C@
    H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H]
    (O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H
    ](O)[C@@H]3O)[C@@H]2O[P](O)(=O)OC[C@@H](
    COC(=O)CCCCCCCC[C@H](C)CCCCCCCC)OC(=O)CC
    CCCCCCCCCCCCC)[C@@H](O)[C@@H](O)[C@@H]1O    		 acyl-phosphatidyl-myo-inositol dimannoside (AcPIM2);
    [(2R)-2-[(10E,13E)-hexadeca-10,13-dienoyl]oxy-3-[[(1S,2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-6-(hexadecanoyloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4,5-tris(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-propyl] (10R)-10-methyloctadecanoate;
    phosphatidylinositol mannoside
    41297
    WUP    		 2 C32 H20 Fe N4 InChI=1S/C32H20N4.Fe/c1-3
    -7-21(8-4-1)31-27-15-11-2
    3(33-27)19-25-13-17-29(35
    -25)32(22-9-5-2-6-10-22)3
    0-18-14-26(36-30)20-24-12
    -16-28(31)34-24;/h1-20H;/
    q-2;+2/b23-19-,24-20-,25-
    19-,26-20-,31-27-,31-28-,
    32-29-,32-30-;;
    XDBKRUAANNGFRW-RIEOGESVSA-N    		 [Fe]1n2c3ccc2C(=C4C=CC(=N4)C=C5C=CC(=C(c
    6ccccc6)C7=NC(=C3)C=C7)[N]15)c8ccccc8; c
    1ccc(cc1)C2=C3C=CC4=[N]3[Fe]56n7c2ccc7C=
    C8[N]5=C(C=C8)C(=C9N6C(=C4)C=C9)c1ccccc1
    ; [Fe]1n2c3ccc2C(=C4C=CC(=N4)C=C5C=CC(=C
    (c6ccccc6)C7=NC(=C3)C=C7)[N@@]15)c8ccccc
    8    		 5,15-Diphenylporphyrin containing FE
    41298
    WUQ    		 1 C20 H19 F3 N4 O InChI=1S/C20H19F3N4O/c1-1
    2-8-19(9-12,18-26-25-11-2
    7(18)2)14-5-3-4-13(6-14)1
    6-7-15(20(21,22)23)10-24-
    17(16)28/h3-7,10-12H,8-9H
    2,1-2H3,(H,24,28)/t12-,19
    +;
    NNRHRDJYTZZMMS-HHCCDPJTSA-N    		 CC1CC(C1)(c2cccc(c2)C3=CC(=CNC3=O)C(F)(F
    )F)c4nncn4C; C[CH]1C[C](C1)(c2cccc(c2)C3
    =CC(=CNC3=O)C(F)(F)F)c4nncn4C; C[C@H]1C[
    C@@](C1)(c2cccc(c2)C3=CC(=CNC3=O)C(F)(F)
    F)c4nncn4C    		 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)-1~{H}-pyridin-2-one
    41299
    WUR    		 2 C24 H33 N5 O4 InChI=1S/C24H33N5O4/c1-16
    -27-18-13-17(24-25-9-6-10
    -26-24)7-8-19(18)29(16)12
    -5-3-2-4-11-28-14-21(31)2
    3(33)22(32)20(28)15-30/h6
    -10,13,20-23,30-33H,2-5,1
    1-12,14-15H2,1H3/t20-,21+
    ,22-,23-/m1/s1;
    XPRZPIFSIBBCSM-KAOXLYBCSA-N    		 Cc1nc2cc(ccc2n1CCCCCCN1CC(O)C(O)C(O)C1CO
    )c1ncccn1; Cc1nc2cc(ccc2n1CCCCCCN3C[C@H]
    (O)[C@@H](O)[C@H](O)[C@H]3CO)c4ncccn4; C
    c1nc2cc(ccc2n1CCCCCCN3CC(C(C(C3CO)O)O)O)
    c4ncccn4; Cc1nc2cc(ccc2n1CCCCCCN3C[C@@H]
    ([C@H]([C@@H]([C@H]3CO)O)O)O)c4ncccn4; C
    c1nc2cc(ccc2n1CCCCCCN3C[CH](O)[CH](O)[CH
    ](O)[CH]3CO)c4ncccn4    		 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{6-[2-methyl-5-(pyrimidin-2-yl)-1H-benzimidazol-1-yl]hexyl}piperidine-3,4,5-triol
    41300
    WUS
    ZINC000082407965    		 0 C8 H13 N3 InChI=1S/C8H13N3/c1-5-10-
    7-3-2-6(9)4-8(7)11-5/h6H,
    2-4,9H2,1H3,(H,10,11)/t6-
    /m1/s1;
    JGCNHPQMPGHGHT-ZCFIWIBFSA-N    		 Cc1[nH]c2CC[C@@H](N)Cc2n1; Cc1[nH]c2c(n1
    )C[C@@H](CC2)N; Cc1[nH]c2c(n1)CC(CC2)N;
    Cc1[nH]c2CC[CH](N)Cc2n1; c12CC(CCc1nc(C)
    n2)N    		 (5R)-2-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-5-amine
    41301
    WUT    		 2 C5 H4 N4 InChI=1S/C5H4N4/c1-4-5(8-
    2-6-1)9-3-7-4/h1-3H,(H,6,
    7,8,9);
    KDCGOANMDULRCW-UHFFFAOYSA-N    		 c1c2c([nH]cn2)ncn1; [nH]1cnc2cncnc12 9~{H}-purine
    41302
    WUU    		 2 C18 H14 Cl2 N2 O3 InChI=1S/C18H14Cl2N2O3/c1
    9-13-4-1-12(15(20)9-13)10
    -21-18(25)11-2-5-14(6-3-1
    1)22-16(23)7-8-17(22)24/h
    1-6,9H,7-8,10H2,(H,21,25);
    YIKFWSGXLMFIFN-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)NCc2ccc(cc2Cl)Cl)N3C(=O)CC
    C3=O; Clc1ccc(CNC(=O)c2ccc(cc2)N2C(=O)CC
    C2=O)c(Cl)c1; Clc1ccc(CNC(=O)c2ccc(cc2)N
    3C(=O)CCC3=O)c(Cl)c1    		 N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide
    41303
    WUV
    CHEMBL463853
    ZINC000017327965    		 1 C10 H14 N2 O4 S InChI=1S/C10H14N2O4S/c1-5
    -3-12(10(15)11-9(5)14)8-2
    -6(13)7(4-17)16-8/h3,6-8,
    13,17H,2,4H2,1H3,(H,11,14
    ,15)/t6-,7+,8+/m0/s1;
    CPEAGKYEYPXTSP-XLPZGREQSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2
    )CS)O; CC1=CN([C@H]2C[C@H](O)[C@@H](CS)O
    2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)C2CC(C(O
    2)CS)O; C(S)C2C(CC(N1C(NC(C(C)=C1)=O)=O)
    O2)O; CC1=CN([CH]2C[CH](O)[CH](CS)O2)C(=
    O)NC1=O    		 5'-thiothymidine
    41304
    WUW    		 1 C11 H21 N O4 S InChI=1S/C11H21NO4S/c1-15
    -10-5-4-8-6-9(10)11(16-2)
    7-12(8)17(3,13)14/h8-11H,
    4-7H2,1-3H3/t8-,9-,10+,11
    +/m1/s1;
    KAAQHBAJQWLEIG-ZNSHCXBVSA-N    		 CO[CH]1CC[CH]2C[CH]1[CH](CN2[S](C)(=O)=O
    )OC; CO[C@H]1CC[C@@H]2C[C@H]1[C@H](CN2[S
    ](C)(=O)=O)OC; CS(=O)(=O)N1CC(OC)C2CC1CC
    C2OC; COC1CCC2CC1C(CN2S(=O)(=O)C)OC; CO[
    C@H]1CC[C@@H]2C[C@H]1[C@H](CN2S(=O)(=O)C
    )OC    		 (1R,4R,5R,6S)-2-(methanesulfonyl)-4,6-dimethoxy-2-azabicyclo[3.3.1]nonane
    41305
    WUX    		 2 C33 H54 O6 InChI=1S/C33H54O6/c1-19-2
    3-13-16-32(4)29(31(23,3)1
    5-14-25(19)35)26(36)17-24
    -28(27(39-20(2)34)18-33(2
    4,32)5)22(30(37)38)12-8-1
    1-21-9-6-7-10-21/h19,21-2
    9,35-36H,6-18H2,1-5H3,(H,
    37,38)/t19-,22-,23-,24-,2
    5+,26+,27-,28-,29-,31-,32
    -,33-/m0/s1;
    HKTRXHLPFUKYDU-VDIKIJNFSA-N    		 CC1C2CCC3(C(C2(CCC1O)C)C(CC4C3(CC(C4C(CC
    CC5CCCC5)C(=O)O)OC(=O)C)C)O)C; C[C@H]1[C
    @@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1O)C)[C@
    @H](C[C@@H]4[C@@]3(C[C@@H](C4C(CCCC5CCCC
    5)C(=O)O)OC(=O)C)C)O)C; C[CH]1[CH](O)CC[
    C]2(C)[CH]1CC[C]3(C)[CH]2[CH](O)C[CH]4[C
    H]([CH](C[C]34C)OC(C)=O)[CH](CCCC5CCCC5)
    C(O)=O; C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]
    1CC[C@@]3(C)[C@H]2[C@H](O)C[C@H]4[C@@H](
    [C@H](C[C@]34C)OC(C)=O)[C@H](CCCC5CCCC5)
    C(O)=O    		 2-[(3~{R},4~{S},5~{S},8~{S},9~{S},10~{S},11~{R},13~{S},14~{S},16~{S})-16-acetyloxy-4,8,10,14-tetramethyl-3,11-bis(oxidanyl)-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-cyclopentyl-pentanoic acid
    41306
    WUY
    ZINC000035287544    		 1 C9 H13 N3 O InChI=1S/C9H13N3O/c10-6-7
    -11-9(13)12-8-4-2-1-3-5-8
    /h1-5H,6-7,10H2,(H2,11,12
    ,13);
    YZKMURMKJCXVIE-UHFFFAOYSA-N    		 c1ccc(NC(NCCN)=O)cc1; c1ccc(cc1)NC(=O)NC
    CN; NCCNC(=O)Nc1ccccc1    		 N-(2-aminoethyl)-N'-phenylurea
    41307
    WUZ    		 2 C19 H16 Cl2 N2 O3 InChI=1S/C19H16Cl2N2O3/c1
    -11-8-17(24)23(19(11)26)1
    5-6-3-12(4-7-15)18(25)22-
    10-13-2-5-14(20)9-16(13)2
    1/h2-7,9,11H,8,10H2,1H3,(
    H,22,25)/t11-/m1/s1;
    XQJYUMZZHNFDCF-LLVKDONJSA-N    		 CC1CC(=O)N(C1=O)c2ccc(cc2)C(=O)NCc3ccc(c
    c3Cl)Cl; C[CH]1CC(=O)N(C1=O)c2ccc(cc2)C(
    =O)NCc3ccc(Cl)cc3Cl; C[C@@H]1CC(=O)N(C1=
    O)c2ccc(cc2)C(=O)NCc3ccc(cc3Cl)Cl; Clc1c
    cc(CNC(=O)c2ccc(cc2)N2C(=O)CC(C)C2=O)c(C
    l)c1; C[C@@H]1CC(=O)N(C1=O)c2ccc(cc2)C(=
    O)NCc3ccc(Cl)cc3Cl    		 N-[(2,4-dichlorophenyl)methyl]-4-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzamide
    41308
    WV0
    ZINC000002577869    		 2 C8 H6 F N O InChI=1S/C8H6FNO/c9-6-1-2
    -7-5(3-6)4-8(11)10-7/h1-3
    H,4H2,(H,10,11);
    DDIIYGHHUMKDGI-UHFFFAOYSA-N    		 Fc1cc2CC(=O)Nc2cc1; Fc1ccc2NC(=O)Cc2c1;
    c1cc2c(cc1F)CC(=O)N2    		 5-fluoro-1,3-dihydro-2H-indol-2-one
    41309
    WV1
    ZINC000020282196    		 1 C12 H16 N2 O InChI=1S/C12H16N2O/c1-8(1
    3)9-4-6-11(7-5-9)14-12(15
    )10-2-3-10/h4-8,10H,2-3,1
    3H2,1H3,(H,14,15)/t8-/m1/
    s1;
    CELFORIQAQLUCB-MRVPVSSYSA-N    		 C[C@H](c1ccc(cc1)NC(=O)C2CC2)N; C[C@@H](
    N)c1ccc(NC(=O)C2CC2)cc1; c2c(NC(=O)C1CC1
    )ccc(c2)C(C)N; CC(c1ccc(cc1)NC(=O)C2CC2)
    N; C[CH](N)c1ccc(NC(=O)C2CC2)cc1    		 N-{4-[(1R)-1-aminoethyl]phenyl}cyclopropanecarboxamide
    41310
    WV2    		 4 C24 H26 N4 O3 S InChI=1S/C24H26N4O3S/c29-
    24(28-15-13-27(14-16-28)1
    7-18-6-7-18)20-8-10-21(11
    -9-20)26-32(30,31)22-5-1-
    3-19-4-2-12-25-23(19)22/h
    1-5,8-12,18,26H,6-7,13-17
    H2;
    XAYGBKHKBBXDAK-UHFFFAOYSA-N    		 c1cc2cccnc2c(c1)S(=O)(=O)Nc3ccc(cc3)C(=O
    )N4CCN(CC4)CC5CC5; O=C(N1CCN(CC1)CC2CC2)
    c3ccc(N[S](=O)(=O)c4cccc5cccnc45)cc3; O=
    S(=O)(Nc1ccc(cc1)C(=O)N1CCN(CC2CC2)CC1)c
    1cccc2cccnc21    		 mitapivat;
    N-{4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl}quinoline-8-sulfonamide
    41311
    WV4
    ZINC000230840511    		 3 C9 H12 F N O2 S InChI=1S/C9H12FNO2S/c1-3-
    11-9-5-4-7(6-8(9)10)14(2,
    12)13/h4-6,11H,3H2,1-2H3;
    UTXGKZQFKXUXRX-UHFFFAOYSA-N    		 c1cc(NCC)c(cc1S(C)(=O)=O)F; CCNc1ccc(cc1
    F)S(=O)(=O)C; CCNc1ccc(cc1F)[S](C)(=O)=O    		 N-ethyl-2-fluoro-4-(methylsulfonyl)aniline
    41312
    WV5    		 2 C18 H31 N O5 InChI=1S/C18H31NO5/c20-13
    -15-17(22)18(23)16(21)12-
    19(15)10-6-4-2-1-3-5-8-14
    -9-7-11-24-14/h7,9,11,15-
    18,20-23H,1-6,8,10,12-13H
    2/t15-,16+,17-,18-/m1/s1;
    SVEHLYNGWWEMLW-XMTFNYHQSA-N    		 OCC1C(O)C(O)C(O)CN1CCCCCCCCc1ccco1; c1cc
    (oc1)CCCCCCCCN2CC(C(C(C2CO)O)O)O; c1cc(o
    c1)CCCCCCCCN2C[C@@H]([C@H]([C@@H]([C@H]2
    CO)O)O)O; OC[CH]1[CH](O)[CH](O)[CH](O)CN
    1CCCCCCCCc2occc2; OC[C@@H]1[C@@H](O)[C@H
    ](O)[C@@H](O)CN1CCCCCCCCc2occc2    		 (2R,3R,4R,5S)-1-[8-(furan-2-yl)octyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
    41313
    WV7
    CHEMBL1213617    		 2 C11 H10 F3 N O2 InChI=1S/C11H10F3NO2/c12-
    11(13,14)10(17)15-4-3-7-5
    -9(16)2-1-8(7)6-15/h1-2,5
    ,16H,3-4,6H2;
    QNFSENFVEFYGPS-UHFFFAOYSA-N    		 FC(F)(F)C(=O)N2Cc1c(cc(O)cc1)CC2; Oc1ccc
    2CN(CCc2c1)C(=O)C(F)(F)F; c1cc2c(cc1O)CC
    N(C2)C(=O)C(F)(F)F    		 2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-6-ol
    41314
    WV8
    CHEMBL3684869
    ZINC000113978348    		 1 C13 H18 N2 O InChI=1S/C13H18N2O/c1-2-1
    0(11-6-4-3-5-7-11)8-12-9-
    16-13(14)15-12/h3-7,10,12
    H,2,8-9H2,1H3,(H2,14,15)/
    t10-,12-/m0/s1;
    IXDKFUBXESWHSL-JQWIXIFHSA-N    		 CCC(CC1COC(=N1)N)c2ccccc2; CCC(CC1N=C(N)
    OC1)c1ccccc1; CC[CH](C[CH]1COC(=N1)N)c2c
    cccc2; CC[C@@H](C[C@H]1COC(=N1)N)c2ccccc
    2    		 (2R,4S)-4-[(2S)-2-phenylbutyl]-1,3-oxazolidin-2-amine
    41315
    WV9    		 2 C20 H33 N O5 InChI=1S/C20H33NO5/c1-26-
    12-10-16-8-6-15(7-9-16)5-
    3-2-4-11-21-13-18(23)20(2
    5)19(24)17(21)14-22/h6-9,
    17-20,22-25H,2-5,10-14H2,
    1H3/t17-,18+,19-,20-/m1/s
    1;
    GOQWFJVPBWGABY-IYWMVGAKSA-N    		 COCCc1ccc(CCCCCN2C[C@H](O)[C@@H](O)[C@H]
    (O)[C@H]2CO)cc1; COCCc1ccc(cc1)CCCCCN1CC
    (O)C(O)C(O)C1CO; COCCc1ccc(cc1)CCCCCN2CC
    (C(C(C2CO)O)O)O; COCCc1ccc(cc1)CCCCCN2C[
    C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O; COCCc
    1ccc(CCCCCN2C[CH](O)[CH](O)[CH](O)[CH]2C
    O)cc1    		 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{5-[4-(2-methoxyethyl)phenyl]pentyl}piperidine-3,4,5-triol
    41316
    WVA
    CHEMBL4297497
    DB15674    		 1 C23 H22 F4 N4 O InChI=1S/C23H22F4N4O/c24-
    15-3-4-16-19(11-15)31(21(
    32)22(16)7-8-22)13-20-29-
    17-10-14(12-28)2-5-18(17)
    30(20)9-1-6-23(25,26)27/h
    2-5,10-11H,1,6-9,12-13,28
    H2;
    JOPCJJSYRPUEDS-UHFFFAOYSA-N    		 c1cc2c(cc1CN)nc(n2CCCC(F)(F)F)CN3c4cc(cc
    c4C5(C3=O)CC5)F; C(n2c(nc1cc(CN)ccc12)CN
    5C(C3(CC3)c4ccc(F)cc45)=O)CCC(F)(F)F; NC
    c1ccc2n(CCCC(F)(F)F)c(CN3C(=O)C4(CC4)c5c
    cc(F)cc35)nc2c1    		 1'-{[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-yl]methyl}-6'-fluorospiro[cyclopropane-1,3'-indol]-2'(1'H)-one;
    Sisunatovir
    41317
    WVD
    ZINC000046738855    		 1 C9 H11 N3 O2 S InChI=1S/C9H11N3O2S/c1-6-
    8(15-5-11-6)9(14)12-3-2-1
    0-7(13)4-12/h5H,2-4H2,1H3
    ,(H,10,13);
    CAIRNMNSCHTAFY-UHFFFAOYSA-N    		 Cc1ncsc1C(=O)N2CCNC(=O)C2; Cc1c(scn1)C(=
    O)N2CCNC(=O)C2; C2NC(=O)CN(C(c1c(C)ncs1)
    =O)C2    		 4-(4-methyl-1,3-thiazole-5-carbonyl)piperazin-2-one
    41318
    WVE    		 4 C18 H19 Cl N2 O3 S InChI=1S/C18H19ClN2O3S/c1
    9-16-8-10(22)4-6-14(16)18
    -13-3-1-2-12(13)15-9-11(2
    5(20,23)24)5-7-17(15)21-1
    8/h4-9,12-13,18,21-22H,1-
    3H2,(H2,20,23,24)/t12-,13
    +,18-/m1/s1;
    BCOLVIOJRBHVNW-FHSNZYRGSA-N    		 c1cc(c(cc1O)Cl)C2C3CCCC3c4cc(ccc4N2)S(=O
    )(=O)N; N[S](=O)(=O)c1ccc2N[C@H]([C@H]3C
    CC[C@H]3c2c1)c4ccc(O)cc4Cl; N[S](=O)(=O)
    c1ccc2N[CH]([CH]3CCC[CH]3c2c1)c4ccc(O)cc
    4Cl; c1cc(c(cc1O)Cl)[C@H]2[C@H]3CCC[C@H]
    3c4cc(ccc4N2)S(=O)(=O)N; NS(=O)(=O)c1ccc
    2NC(C3CCCC3c2c1)c1ccc(O)cc1Cl    		 (3aS,4R,9bR)-4-(2-chloro-4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
    41319
    WVG    		 1 C14 H18 N4 O2 InChI=1S/C14H18N4O2/c19-1
    2(20)4-3-10-2-1-7-18(8-10
    )14-11-5-6-15-13(11)16-9-
    17-14/h5-6,9-10H,1-4,7-8H
    2,(H,19,20)(H,15,16,17)/t
    10-/m1/s1;
    ADFCTPSWZLLXQI-SNVBAGLBSA-N    		 c1c[nH]c2c1c(ncn2)N3CCCC(C3)CCC(=O)O; c1
    c[nH]c2c1c(ncn2)N3CCC[C@@H](C3)CCC(=O)O;
    OC(=O)CC[CH]1CCCN(C1)c2ncnc3[nH]ccc23;
    c21c(ncc1)ncnc2N3CCCC(CCC(O)=O)C3; OC(=O
    )CC[C@H]1CCCN(C1)c2ncnc3[nH]ccc23    		 3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid
    41320
    WVH
    CHEMBL3337541
    ZINC000098209593    		 1 C33 H29 F3 N6 O2 InChI=1S/C33H29F3N6O2/c34
    -22-5-8-31(28(36)18-22)42
    -15-13-41(14-16-42)24-6-7
    -26(27(35)19-24)32(43)40-
    30(33(44)39-23-9-11-37-12
    -10-23)17-21-20-38-29-4-2
    -1-3-25(21)29/h1-12,18-20
    ,30,38H,13-17H2,(H,40,43)
    (H,37,39,44)/t30-/m1/s1;
    WRESLWUWFGDSMV-SSEXGKCCSA-N    		 c1ccc2c(c1)c(c[nH]2)CC(C(=O)Nc3ccncc3)NC
    (=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(cc6F)F; c
    1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)Nc3ccncc3
    )NC(=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(cc6F)F
    ; Fc1ccc(N2CCN(CC2)c3ccc(C(=O)N[C@H](Cc4
    c[nH]c5ccccc45)C(=O)Nc6ccncc6)c(F)c3)c(F
    )c1; O=C(Nc1ccncc1)C(NC(=O)c4ccc(N3CCN(c
    2c(F)cc(F)cc2)CC3)cc4F)Cc6c5ccccc5nc6; F
    c1ccc(N2CCN(CC2)c3ccc(C(=O)N[CH](Cc4c[nH
    ]c5ccccc45)C(=O)Nc6ccncc6)c(F)c3)c(F)c1    		 4-[4-[2,4-bis(fluoranyl)phenyl]piperazin-1-yl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide
    41321
    WVI
    ZINC000008701430    		 1 C8 H9 N3 S InChI=1S/C8H9N3S/c1-5-7(8
    (9)11-10-5)6-3-2-4-12-6/h
    2-4H,1H3,(H3,9,10,11);
    LTNSHOVGLDMJRU-UHFFFAOYSA-N    		 Cc1c(c([nH]n1)N)c2cccs2; n1nc(c(c1C)c2sc
    cc2)N; Cc1n[nH]c(N)c1c2sccc2    		 3-METHYL-4-(THIOPHEN-2-YL)-1H-PYRAZOL-5-AMINE
    41322
    WVK    		 1 C11 H9 N3 O S InChI=1S/C11H9N3OS/c15-10
    (5-4-9-3-1-8-16-9)14-11-1
    2-6-2-7-13-11/h1-8H,(H,12
    ,13,14,15)/b5-4+;
    YHXZJZATPFHLGR-SNAWJCMRSA-N    		 O=C(Nc1ncccn1)C=Cc2sccc2; O=C(/C=C/c1ccc
    s1)Nc1ncccn1; c1cc(sc1)C=CC(=O)Nc2ncccn2
    ; c1cc(sc1)/C=C/C(=O)Nc2ncccn2; O=C(Nc1n
    cccn1)\C=C\c2sccc2    		 (2E)-N-(pyrimidin-2-yl)-3-(thiophen-2-yl)prop-2-enamide
    41323
    WVL    		 0 C8 H15 N O2 InChI=1S/C8H15NO2/c1-5(2)
    4-6(3)7(9)8(10)11/h4,6-7H
    ,9H2,1-3H3,(H,10,11)/t6-,
    7+/m1/s1;
    ACJIBDJXENOACA-RQJHMYQMSA-N    		 CC(C=C(C)C)C(C(=O)O)N; C[C@H](C=C(C)C)[C
    @@H](C(=O)O)N; O=C(O)C(N)C(\C=C(/C)C)C;
    C[C@H](C=C(C)C)[C@H](N)C(O)=O; C[CH](C=C
    (C)C)[CH](N)C(O)=O    		 (2S,3R)-2-amino-3,5-dimethylhex-4-enoic acid
    41324
    WVM    		 1 C15 H21 F N4 O3 InChI=1S/C15H21FN4O3/c1-1
    0(21)6-17-11-5-12(19-9-18
    -11)20-7-14(3-2-4-14)15(1
    6,8-20)13(22)23/h5,9-10,2
    1H,2-4,6-8H2,1H3,(H,22,23
    )(H,17,18,19)/t10-,15+/m1
    /s1;
    VUGBTOAPDMYPIQ-BMIGLBTASA-N    		 CC(CNc1cc(ncn1)N2CC3(CCC3)C(C2)(C(=O)O)F
    )O; C[C@@H](O)CNc1cc(ncn1)N2CC3(CCC3)[C@
    ](F)(C2)C(O)=O; c3nc(NCC(C)O)cc(N2CC1(CC
    C1)C(C2)(C(O)=O)F)n3; C[C@H](CNc1cc(ncn1
    )N2C[C@@](C3(C2)CCC3)(C(=O)O)F)O; C[CH](
    O)CNc1cc(ncn1)N2CC3(CCC3)[C](F)(C2)C(O)=
    O    		 (8S)-8-fluoro-6-(6-{[(2R)-2-hydroxypropyl]amino}pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid
    41325
    WVN    		 130 C40 H56 InChI=1S/C40H56/c1-31(19-
    13-21-33(3)25-27-37-35(5)
    23-15-29-39(37,7)8)17-11-
    12-18-32(2)20-14-22-34(4)
    26-28-38-36(6)24-16-30-40
    (38,9)10/h11-14,17-23,25-
    28,37H,15-16,24,29-30H2,1
    -10H3/b12-11+,19-13+,20-1
    4+,27-25+,28-26+,31-17+,3
    2-18+,33-21+,34-22+/t37-/
    m0/s1;
    ANVAOWXLWRTKGA-NTXLUARGSA-N    		 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C
    )C=CC=C(C)C=CC2C(=CCCC2(C)C)C)C)C; CC(=C
    C=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C=
    CC=C(C)C=C[CH]2C(=CCCC2(C)C)C; CC(=C\C=C
    \C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)
    /C=C/C=C(C)/C=C/[C@H]2C(=CCCC2(C)C)C; CC
    1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C
    =C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=CCCC2(C)
    C)C)/C)/C    		 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene;
    ALPHA-CAROTENE
    41326
    WVP    		 2 C36 H20 Fe N4 InChI=1S/C36H20N4.Fe/c1-3
    -25-27-15-19-31(37-27)35(
    23-11-7-5-8-12-23)33-21-1
    7-29(39-33)26(4-2)30-18-2
    2-34(40-30)36(24-13-9-6-1
    0-14-24)32-20-16-28(25)38
    -32;/h1-2,5-22H;/q-2;+2/b
    27-25-,28-25-,29-26-,30-2
    6-,35-31-,35-33-,36-32-,3
    6-34-;;
    SKBPAIUSAREWAJ-JGERCFRHSA-N    		 C#CC1=C2C=CC3=[N]2[Fe]45n6c1ccc6C(=C7[N]
    4=C(C=C7)C(=C8N5C(=C3c9ccccc9)C=C8)C#C)c
    1ccccc1; C#CC1=C2C=CC3=C(c4ccccc4)C5=NC(
    =C(C#C)c6ccc(n6[Fe][N]23)C(=C7C=CC1=N7)c
    8ccccc8)C=C5; C#CC1=C2C=CC3=C(c4ccccc4)C
    5=NC(=C(C#C)c6ccc(n6[Fe][N@]23)C(=C7C=CC
    1=N7)c8ccccc8)C=C5    		 5,15-Bisethynyl-10,20-diphenylporphyrin containing FE
    41327
    WVQ    		 0 C10 H14 N5 O8 P InChI=1S/C10H14N5O8P/c11-
    10-14-8(7(12-3-16)9(18)15
    -10)13-6-1-4(17)5(23-6)2-
    22-24(19,20)21/h3-6,17H,1
    -2H2,(H2,19,20,21)(H3,11,
    13,14,15,18)/b12-7+/t4-,5
    +,6+/m0/s1;
    ZSDJBOZQMXOVIY-CTYKPTQGSA-N    		 C1C(C(OC1NC2=NC(=NC(=O)C2=NC=O)N)COP(=O)
    (O)O)O; NC1=NC(=O)C(=NC=O)C(=N1)N[CH]2C[
    CH](O)[CH](CO[P](O)(O)=O)O2; O=P(O)(O)OC
    C1OC(NC\2=NC(N)=NC(=O)C/2=N\C=O)CC1O; C1
    [C@@H]([C@H](O[C@H]1NC\2=NC(=NC(=O)/C2=N
    /C=O)N)COP(=O)(O)O)O; NC1=NC(=O)C(=NC=O)
    C(=N1)N[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)
    =O)O2    		 N-[(5E)-2-amino-5-(formylimino)-6-oxo-5,6-dihydropyrimidin-4-yl]-2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosylamine
    41328
    WVR    		 1 C18 H20 N2 O3 S InChI=1S/C18H20N2O3S/c19-
    24(22,23)13-8-9-17-16(10-
    13)14-2-1-3-15(14)18(20-1
    7)11-4-6-12(21)7-5-11/h4-
    10,14-15,18,20-21H,1-3H2,
    (H2,19,22,23)/t14-,15+,18
    +/m0/s1;
    YTRNAPVVNQGWNF-HDMKZQKVSA-N    		 c1cc(ccc1C2C3CCCC3c4cc(ccc4N2)S(=O)(=O)N
    )O; c1cc(ccc1[C@@H]2[C@@H]3CCC[C@@H]3c4c
    c(ccc4N2)S(=O)(=O)N)O; N[S](=O)(=O)c1ccc
    2N[CH]([CH]3CCC[CH]3c2c1)c4ccc(O)cc4; N[
    S](=O)(=O)c1ccc2N[C@@H]([C@@H]3CCC[C@@H]
    3c2c1)c4ccc(O)cc4; NS(=O)(=O)c1ccc2NC(C3
    CCCC3c2c1)c1ccc(O)cc1    		 (3aR,4S,9bS)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
    41329
    WVU    		 1 C12 H14 N2 O3 InChI=1S/C12H14N2O3/c15-1
    1-8-14(7-6-13-11)12(16)17
    -9-10-4-2-1-3-5-10/h1-5H,
    6-9H2,(H,13,15);
    BAHFPJFBMJTOPU-UHFFFAOYSA-N    		 O=C1CN(CCN1)C(=O)OCc2ccccc2; c1ccc(cc1)C
    OC(=O)N2CCNC(=O)C2    		 (phenylmethyl) 3-oxidanylidenepiperazine-1-carboxylate
    41330
    WVV
    CHEMBL122977
    ZINC000002574076    		 4 C13 H9 F O2 InChI=1S/C13H9FO2/c14-12-
    7-2-1-6-11(12)9-4-3-5-10(
    8-9)13(15)16/h1-8H,(H,15,
    16);
    KJRAPRROUUCCPO-UHFFFAOYSA-N    		 c1ccc(c(c1)c2cccc(c2)C(=O)O)F; OC(=O)c1c
    ccc(c1)c2ccccc2F    		 3-(2-fluorophenyl)benzoic acid
    41331
    WVW    		 2 C18 H20 N2 O3 S InChI=1S/C18H20N2O3S/c19-
    24(22,23)13-8-9-17-16(10-
    13)14-2-1-3-15(14)18(20-1
    7)11-4-6-12(21)7-5-11/h4-
    10,14-15,18,20-21H,1-3H2,
    (H2,19,22,23)/t14-,15+,18
    +/m1/s1;
    YTRNAPVVNQGWNF-VKJFTORMSA-N    		 c1cc(ccc1C2C3CCCC3c4cc(ccc4N2)S(=O)(=O)N
    )O; c1cc(ccc1[C@H]2[C@H]3CCC[C@H]3c4cc(c
    cc4N2)S(=O)(=O)N)O; N[S](=O)(=O)c1ccc2N[
    CH]([CH]3CCC[CH]3c2c1)c4ccc(O)cc4; N[S](
    =O)(=O)c1ccc2N[C@H]([C@H]3CCC[C@H]3c2c1)
    c4ccc(O)cc4; NS(=O)(=O)c1ccc2NC(C3CCCC3c
    2c1)c1ccc(O)cc1    		 (3aS,4R,9bR)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
    41332
    WVY    		 1 C17 H19 N3 O3 InChI=1S/C17H19N3O3/c21-1
    6(23-12-14-3-1-8-18-17(14
    )22)11-13-4-6-15(7-5-13)2
    0-10-2-9-19-20/h2,4-7,9-1
    0,14H,1,3,8,11-12H2,(H,18
    ,22)/t14-/m0/s1;
    BBSKBVDQKLCENN-AWEZNQCLSA-N    		 c1cnn(c1)c2ccc(cc2)CC(=O)OC[C@@H]3CCCNC3
    =O; O=C(Cc1ccc(cc1)n2cccn2)OC[C@@H]3CCCN
    C3=O; c3nn(c2ccc(CC(OCC1C(NCCC1)=O)=O)cc
    2)cc3; O=C(Cc1ccc(cc1)n2cccn2)OC[CH]3CCC
    NC3=O; c1cnn(c1)c2ccc(cc2)CC(=O)OCC3CCCN
    C3=O    		 [(3S)-2-oxopiperidin-3-yl]methyl [4-(1H-pyrazol-1-yl)phenyl]acetate
    41333
    WVZ    		 1 C15 H13 N O InChI=1S/C15H13NO/c17-14-
    10-12-8-4-5-9-13(12)15(16
    -14)11-6-2-1-3-7-11/h1-9,
    15H,10H2,(H,16,17)/t15-/m
    0/s1;
    IAOCKKZVKNCZPK-HNNXBMFYSA-N    		 O=C1Cc2ccccc2[CH](N1)c3ccccc3; O=C1Cc2cc
    ccc2[C@@H](N1)c3ccccc3; c1ccc(cc1)C2c3cc
    ccc3CC(=O)N2; c1ccc(cc1)[C@H]2c3ccccc3CC
    (=O)N2    		 (1~{S})-1-phenyl-2,4-dihydro-1~{H}-isoquinolin-3-one
    41334
    WW0    		 2 C12 H16 N4 O2 InChI=1S/C12H16N4O2/c1-3-
    7(4-2)14-11(17)8-5-6-13-1
    0-9(8)15-12(18)16-10/h5-7
    H,3-4H2,1-2H3,(H,14,17)(H
    2,13,15,16,18);
    YCKAXCQPMUENML-UHFFFAOYSA-N    		 CCC(CC)NC(=O)c1ccnc2c1nc([nH]2)O; CCC(CC
    )NC(=O)c1ccnc2[nH]c(O)nc12; CCC(CC)NC(=O
    )c1ccnc2[NH]c(O)nc12    		 2-hydroxy-N-(pentan-3-yl)-3H-imidazo[4,5-b]pyridine-7-carboxamide
    41335
    WW1    		 0 C12 H13 N5 S InChI=1S/C12H13N5S/c1-9(1
    0-5-3-2-4-6-10)7-18-12-16
    -15-11-13-8-14-17(11)12/h
    2-6,8-9H,7H2,1H3,(H,13,14
    ,15)/t9-/m0/s1;
    MWDGBNUBPZOQNW-VIFPVBQESA-N    		 CC(CSc1nnc2n1nc[nH]2)c3ccccc3; C[CH](CSc
    1nnc2[nH]cnn12)c3ccccc3; C[C@@H](CSc1nnc
    2n1nc[nH]2)c3ccccc3; C[C@@H](CSc1nnc2[nH
    ]cnn12)c3ccccc3; c3nc1n(c(nn1)SCC(c2cccc
    c2)C)n3    		 3-{[(2R)-2-phenylpropyl]sulfanyl}-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole
    41336
    WW2    		 5 C7 H14 F O2 P InChI=1S/C7H14FO2P/c1-11(
    8,9)10-7-5-3-2-4-6-7/h7H,
    2-6H2,1H3/t11-/m0/s1;
    SNTRKUOVAPUGAY-NSHDSACASA-N    		 C[P@](=O)(OC1CCCCC1)F; C[P@](F)(=O)OC1CC
    CCC1; CP(=O)(OC1CCCCC1)F; C[P](F)(=O)OC1
    CCCCC1; O=P(F)(OC1CCCCC1)C    		 cyclohexyl (S)-methylphosphonofluoridoate;
    Cyclosarin
    41337
    WW3
    ZINC000000080373    		 1 C12 H18 N4 O2 S InChI=1S/C12H18N4O2S/c13-
    19(17,18)12-7-5-11(6-8-12
    )14-15-16-9-3-1-2-4-10-16
    /h5-8H,1-4,9-10H2,(H2,13,
    17,18)/b15-14+;
    CIAKXEZVKQYCME-CCEZHUSRSA-N    		 c1cc(ccc1N=NN2CCCCCC2)S(=O)(=O)N; c1cc(c
    cc1/N=N/N2CCCCCC2)S(=O)(=O)N; O=S(=O)(N)
    c2ccc(/N=N/N1CCCCCC1)cc2; N[S](=O)(=O)c1
    ccc(cc1)N=NN2CCCCCC2    		 4-[(E)-azepan-1-yldiazenyl]benzenesulfonamide
    41338
    WW4    		 1 C14 H15 N5 S InChI=1S/C14H15N5S/c1-3-1
    6-13-11(1)14(18-9-17-13)1
    9-5-2-10(8-19)7-12-15-4-6
    -20-12/h1,3-4,6,9-10H,2,5
    ,7-8H2,(H,16,17,18)/t10-/
    m1/s1;
    XUBYDFCDYPJZTA-SNVBAGLBSA-N    		 c1c[nH]c2c1c(ncn2)N3CC[C@@H](C3)Cc4nccs4
    ; c1c[nH]c2c1c(ncn2)N3CCC(C3)Cc4nccs4; n
    1ccc2c1ncnc2N4CCC(Cc3nccs3)C4; C1CN(C[CH
    ]1Cc2sccn2)c3ncnc4[nH]ccc34; C1CN(C[C@H]
    1Cc2sccn2)c3ncnc4[nH]ccc34    		 4-{(3R)-3-[(1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine
    41339
    WW6
    ZINC000002169539    		 1 C15 H19 Cl N2 O2 S InChI=1S/C15H19ClN2O2S/c1
    6-14-8-4-7-13-12(14)6-5-9
    -15(13)21(19,20)18-11-3-1
    -2-10-17/h4-9,18H,1-3,10-
    11,17H2;
    SYLYAVTWUBDUGM-UHFFFAOYSA-N    		 NCCCCCN[S](=O)(=O)c1cccc2c(Cl)cccc12; c1
    cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCN; NCCC
    CCNS(=O)(=O)c1cccc2c1cccc2Cl    		 N-(5-aminopentyl)-5-chloronaphthalene-1-sulfonamide
    41340
    WW7
    CHEMBL41631
    DB04513
    ZINC000001649496    		 5 C16 H21 Cl N2 O2 S InChI=1S/C16H21ClN2O2S/c1
    7-15-9-5-8-14-13(15)7-6-1
    0-16(14)22(20,21)19-12-4-
    2-1-3-11-18/h5-10,19H,1-4
    ,11-12,18H2;
    IDEHCMNLNCJQST-UHFFFAOYSA-N    		 c1cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCCN; O
    =S(=O)(c1cccc2c1cccc2Cl)NCCCCCCN; NCCCCC
    CN[S](=O)(=O)c1cccc2c(Cl)cccc12    		 N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHALENESULFONAMIDE
    41341
    WW8
    CHEMBL1236726
    ZINC000043199963    		 2 C35 H38 Cl2 N6 O InChI=1S/C35H38Cl2N6O/c1-
    40(2)17-7-18-41(3)28-16-1
    9-42(22-28)35(44)33-31(29
    -15-14-27(37)20-30(29)39-
    33)34-32(25-8-5-4-6-9-25)
    38-23-43(34)21-24-10-12-2
    6(36)13-11-24/h4-6,8-15,2
    0,23,28,39H,7,16-19,21-22
    H2,1-3H3/t28-/m0/s1;
    LWWQYOWAPGRPRH-NDEPHWFRSA-N    		 CN(C)CCCN(C)[CH]1CCN(C1)C(=O)c2[nH]c3cc(
    Cl)ccc3c2c4n(Cc5ccc(Cl)cc5)cnc4c6ccccc6;
    CN(C)CCCN(C)C1CCN(C1)C(=O)c2c(c3ccc(cc3
    [nH]2)Cl)c4c(ncn4Cc5ccc(cc5)Cl)c6ccccc6;
    C[N@@](CCCN(C)C)[C@H]1CCN(C1)C(=O)c2c(c
    3ccc(cc3[nH]2)Cl)c4c(ncn4Cc5ccc(cc5)Cl)c
    6ccccc6; CN(C)CCCN(C)[C@H]1CCN(C1)C(=O)c
    2[nH]c3cc(Cl)ccc3c2c4n(Cc5ccc(Cl)cc5)cnc
    4c6ccccc6    		 N-[(3S)-1-({6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-1H-indol-2-yl}carbonyl)pyrrolidin-3-yl]-N,N',N'-trimethylpropane-1,3-diamine
    41342
    WW9    		 1 C17 H23 Cl N2 O2 S InChI=1S/C17H23ClN2O2S/c1
    8-16-10-6-9-15-14(16)8-7-
    11-17(15)23(21,22)20-13-5
    -3-1-2-4-12-19/h6-11,20H,
    1-5,12-13,19H2;
    YQJOLFJTZRVABX-UHFFFAOYSA-N    		 NCCCCCCCN[S](=O)(=O)c1cccc2c(Cl)cccc12;
    NCCCCCCCNS(=O)(=O)c1cccc2c1cccc2Cl; c1cc
    2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCCCN    		 N-(7-aminoheptyl)-5-chloronaphthalene-1-sulfonamide
    41343
    WWB    		 0 C16 H20 N2 O2 InChI=1S/C16H20N2O2/c1-10
    (2)3-4-11-5-6-15-13(7-11)
    12(9-18-15)8-14(17)16(19)
    20/h3,5-7,9,14,18H,4,8,17
    H2,1-2H3,(H,19,20)/t14-/m
    0/s1;
    KYRHPEKHQPVXCJ-AWEZNQCLSA-N    		 CC(C)=CCc1ccc2[nH]cc(C[CH](N)C(O)=O)c2c1
    ; CC(C)=CCc1ccc2[nH]cc(C[C@H](N)C(O)=O)c
    2c1; O=C(O)C(N)Cc1c[NH]c2ccc(cc21)C\C=C(
    /C)C; CC(=CCc1ccc2c(c1)c(c[nH]2)CC(C(=O)
    O)N)C; CC(=CCc1ccc2c(c1)c(c[nH]2)C[C@@H]
    (C(=O)O)N)C    		 5-(3-methylbut-2-en-1-yl)-L-tryptophan
    41344
    WWC    		 2 C10 H12 N6 O InChI=1S/C10H12N6O/c1-10(
    2-3-10)9(17)16-15-8-6-7(1
    2-4-11-6)13-5-14-8/h4-5H,
    2-3H2,1H3,(H,16,17)(H2,11
    ,12,13,14,15);
    NBIADPZZLKISOX-UHFFFAOYSA-N    		 CC1(CC1)C(=O)NNc1ncnc2nc[NH]c12; CC1(CC1
    )C(=O)NNc2c3c(nc[nH]3)ncn2; CC1(CC1)C(=O
    )NNc2ncnc3nc[nH]c23    		 1-methyl-N'-(7H-purin-6-yl)cyclopropane-1-carbohydrazide
    41345
    WWF
    ZINC000030730133    		 1 C17 H29 N4 O8 P2 S InChI=1S/C17H28N4O8P2S/c1
    -10(2)7-14(22)17-21(9-13-
    8-19-12(4)20-16(13)18)11(
    3)15(32-17)5-6-28-31(26,2
    7)29-30(23,24)25/h8,10,14
    ,22H,5-7,9H2,1-4H3,(H4-,1
    8,19,20,23,24,25,26,27)/p
    +1/t14-/m1/s1;
    OZAWOYZVNPQFFO-CQSZACIVSA-O    		 Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(CC(C)C)O)CC
    OP(=O)(O)OP(=O)(O)O; Cc1c(sc([n+]1Cc2cnc
    (nc2N)C)[C@@H](CC(C)C)O)CCO[P@@](=O)(O)O
    P(=O)(O)O; CC(C)C[CH](O)c1sc(CCO[P](O)(=
    O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N; O
    =P(O)(O)OP(=O)(O)OCCc1sc([n+](c1C)Cc2cnc
    (nc2N)C)C(O)CC(C)C; CC(C)C[C@@H](O)c1sc(
    CCO[P@](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2c
    nc(C)nc2N    		 C2-1-HYDROXY-3-METHYL-BUTYL-THIAMIN
    41346
    WWH    		 2 C18 H28 N6 O InChI=1S/C18H28N6O/c1-2-1
    4(24-15(25)9-8-13-6-4-3-5
    -7-13)10-19-17-16-18(21-1
    1-20-16)23-12-22-17/h11-1
    4H,2-10H2,1H3,(H,24,25)(H
    2,19,20,21,22,23)/t14-/m0
    /s1;
    YUSKQHZYIKIRME-AWEZNQCLSA-N    		 CC[C@@H](CNc1c2c([nH]cn2)ncn1)NC(=O)CCC3
    CCCCC3; CCC(NC(=O)CCC1CCCCC1)CNc1ncnc2[N
    H]cnc21; CC[CH](CNc1ncnc2[nH]cnc12)NC(=O
    )CCC3CCCCC3; CC[C@@H](CNc1ncnc2[nH]cnc12
    )NC(=O)CCC3CCCCC3; CCC(CNc1c2c([nH]cn2)n
    cn1)NC(=O)CCC3CCCCC3    		 3-cyclohexyl-N-{(2S)-1-[(9H-purin-6-yl)amino]butan-2-yl}propanamide
    41347
    WWJ    		 1 C17 H22 N6 O InChI=1S/C17H22N6O/c1-3-1
    3-8-18-16-15(13)17(20-10-
    19-16)23-6-4-5-12(9-23)7-
    14-21-11(2)22-24-14/h8,10
    ,12H,3-7,9H2,1-2H3,(H,18,
    19,20)/t12-/m1/s1;
    AUNHHPCCLQISEV-GFCCVEGCSA-N    		 CCc1c[nH]c2c1c(ncn2)N3CCC[C@@H](C3)Cc4nc
    (no4)C; CCc1c[nH]c2ncnc(N3CCC[CH](C3)Cc4
    onc(C)n4)c12; c1(ncnc2c1c(CC)cn2)N3CCCC(
    C3)Cc4nc(C)no4; CCc1c[nH]c2ncnc(N3CCC[C@
    @H](C3)Cc4onc(C)n4)c12; CCc1c[nH]c2c1c(n
    cn2)N3CCCC(C3)Cc4nc(no4)C    		 5-ethyl-4-{(3R)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine
    41348
    WWL
    CHEMBL177166
    ZINC000028021832    		 1 C10 H9 N O4 S3 InChI=1S/C10H9NO4S3/c11-1
    8(14,15)10-7-6-9(16-10)17
    (12,13)8-4-2-1-3-5-8/h1-7
    H,(H2,11,14,15);
    TZFKMKMXMWYTNS-UHFFFAOYSA-N    		 N[S](=O)(=O)c1sc(cc1)[S](=O)(=O)c2ccccc2
    ; c1ccc(cc1)S(=O)(=O)c2ccc(s2)S(=O)(=O)N
    ; O=S(=O)(c1sc(cc1)S(=O)(=O)N)c2ccccc2    		 5-(phenylsulfonyl)thiophene-2-sulfonamide
    41349
    WWN    		 1 C17 H26 N6 O InChI=1S/C17H26N6O/c1-2-1
    3(23-14(24)8-12-6-4-3-5-7
    -12)9-18-16-15-17(20-10-1
    9-15)22-11-21-16/h10-13H,
    2-9H2,1H3,(H,23,24)(H2,18
    ,19,20,21,22)/t13-/m0/s1;
    DESZZRQUGKNYDX-ZDUSSCGKSA-N    		 CC[CH](CNc1ncnc2nc[nH]c12)NC(=O)CC3CCCCC
    3; CC[C@@H](CNc1ncnc2nc[nH]c12)NC(=O)CC3
    CCCCC3; CCC(NC(=O)CC1CCCCC1)CNc1ncnc2nc[
    NH]c12; CCC(CNc1c2c(nc[nH]2)ncn1)NC(=O)C
    C3CCCCC3; CC[C@@H](CNc1c2c(nc[nH]2)ncn1)
    NC(=O)CC3CCCCC3    		 2-cyclohexyl-N-{(2S)-1-[(7H-purin-6-yl)amino]butan-2-yl}acetamide
    41350
    WWO
    CHEMBL4085190
    ZINC000208946400    		 12 C15 H15 F3 N2 O5 S2 InChI=1S/C15H15F3N2O5S2/c
    16-10-11(17)15(26(22,23)7
    -6-21)13(12(18)14(10)27(1
    9,24)25)20-8-9-4-2-1-3-5-
    9/h1-5,20-21H,6-8H2,(H2,1
    9,24,25);
    OLTMJLATLWYQJF-UHFFFAOYSA-N    		 N[S](=O)(=O)c1c(F)c(F)c(c(NCc2ccccc2)c1F
    )[S](=O)(=O)CCO; O=S(=O)(c2c(F)c(F)c(c(F
    )c2NCc1ccccc1)S(=O)(=O)N)CCO; c1ccc(cc1)
    CNc2c(c(c(c(c2S(=O)(=O)CCO)F)F)S(=O)(=O)
    N)F    		 3-(benzylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
    41351
    WWP
    CHEMBL3228672
    ZINC000033814907    		 1 C13 H10 F3 N5 InChI=1S/C13H10F3N5/c14-1
    3(15,16)9-3-1-2-8(4-9)5-2
    1-7-20-11(17)10-12(21)19-
    6-18-10/h1-4,6-7H,5,17H2;
    XBJYKUQVYDSDTN-UHFFFAOYSA-N    		 c1(cc(C(F)(F)F)ccc1)CN3C=NC(=C2N=CN=C23)
    N; c1cc(cc(c1)C(F)(F)F)Cn2cnc(c-3ncnc23)
    N; Nc1ncn(Cc2cccc(c2)C(F)(F)F)c3ncnc13    		 3-{[3-(trifluoromethyl)phenyl]methyl}-3H-purin-6-amine
    41352
    WWQ    		 8 C30 H34 N6 O3 InChI=1S/C30H34N6O3/c1-34
    -14-16-35(17-15-34)26-11-
    12-32-27(19-26)30(39)36-1
    3-3-5-24(20-36)29(38)33-2
    5-6-2-4-23(18-25)21-7-9-2
    2(10-8-21)28(31)37/h2,4,6
    -12,18-19,24H,3,5,13-17,2
    0H2,1H3,(H2,31,37)(H,33,3
    8)/t24-/m0/s1;
    KDJWESNUVQMZGH-DEOSSOPVSA-N    		 CN1CCN(CC1)c2ccnc(c2)C(=O)N3CCC[C@@H](C3
    )C(=O)Nc4cccc(c4)c5ccc(cc5)C(=O)N; CN1CC
    N(CC1)c2ccnc(c2)C(=O)N3CCCC(C3)C(=O)Nc4c
    ccc(c4)c5ccc(cc5)C(=O)N; CN1CCN(CC1)c1cc
    (ncc1)C(=O)N1CCCC(C1)C(=O)Nc1cc(ccc1)c1c
    cc(cc1)C(N)=O; CN1CCN(CC1)c2ccnc(c2)C(=O
    )N3CCC[CH](C3)C(=O)Nc4cccc(c4)c5ccc(cc5)
    C(N)=O; CN1CCN(CC1)c2ccnc(c2)C(=O)N3CCC[
    C@@H](C3)C(=O)Nc4cccc(c4)c5ccc(cc5)C(N)=
    O    		 (3S)-N-(4'-carbamoyl[1,1'-biphenyl]-3-yl)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]piperidine-3-carboxamide
    41353
    WWR    		 1 C10 H10 N2 O InChI=1S/C10H10N2O/c13-10
    -11-6-7-12(10)8-9-4-2-1-3
    -5-9/h1-7H,8H2,(H,11,13);
    MDHGKJCKJNPZKA-UHFFFAOYSA-N    		 c1ccc(cc1)CN2C=CNC2=O; O=C1NC=CN1Cc2cccc
    c2    		 3-(phenylmethyl)-1~{H}-imidazol-2-one
    41354
    WWS    		 1 C11 H9 Cl N6 InChI=1S/C11H9ClN6/c12-7-
    1-2-8(14-3-7)4-18-6-17-10
    (13)9-11(18)16-5-15-9/h1-
    3,5-6H,4,13H2;
    RILIKBFMMNNYNO-UHFFFAOYSA-N    		 c1cc(ncc1Cl)Cn2cnc(c-3ncnc23)N; Nc1ncn(C
    c2ccc(Cl)cn2)c3ncnc13; c1(ncc(cc1)Cl)CN3
    C=NC(=C2N=CN=C23)N    		 3-[(5-chloropyridin-2-yl)methyl]-3H-purin-6-amine
    41355
    WWT    		 1 C10 H12 N4 O2 InChI=1S/C10H12N4O2/c1-2-
    4-12-9(15)6-3-5-11-8-7(6)
    13-10(16)14-8/h3,5H,2,4H2
    ,1H3,(H,12,15)(H2,11,13,1
    4,16);
    JAOVHLJGWXTEMD-UHFFFAOYSA-N    		 CCCNC(=O)c1ccnc2[NH]c(O)nc12; CCCNC(=O)c
    1ccnc2c1nc([nH]2)O; CCCNC(=O)c1ccnc2[nH]
    c(O)nc12    		 2-hydroxy-N-propyl-3H-imidazo[4,5-b]pyridine-7-carboxamide
    41356
    WWU    		 1 C38 H42 N10 O9 InChI=1S/C38H42N10O9/c1-6
    -23-31(56-19(3)41-23)35(5
    2)45-37-43-25-15-21(33(39
    )50)17-27(54-5)29(25)47(3
    7)11-8-9-12-48-30-26(16-2
    2(34(40)51)18-28(30)55-14
    -10-13-49)44-38(48)46-36(
    53)32-24(7-2)42-20(4)57-3
    2/h8-9,15-18,49H,6-7,10-1
    4H2,1-5H3,(H2,39,50)(H2,4
    0,51)(H,43,45,52)(H,44,46
    ,53)/b9-8+;
    KOGNEAQPTHRJQM-CMDGGOBGSA-N    		 CCc1c(oc(n1)C)C(=O)Nc2nc3cc(cc(c3n2C/C=C
    /Cn4c5c(cc(cc5OCCCO)C(=O)N)nc4NC(=O)c6c(
    nc(o6)C)CC)OC)C(=O)N; CCc1nc(C)oc1C(=O)N
    c1nc2cc(cc(OCCCO)c2n1C\C=C\Cn1c2c(OC)cc(
    cc2nc1NC(=O)c1oc(C)nc1CC)C(N)=O)C(N)=O;
    CCc1c(oc(n1)C)C(=O)Nc2nc3cc(cc(c3n2CC=CC
    n4c5c(cc(cc5OCCCO)C(=O)N)nc4NC(=O)c6c(nc
    (o6)C)CC)OC)C(=O)N; CCc1nc(C)oc1C(=O)Nc2
    nc3cc(cc(OC)c3n2CC=CCn4c(NC(=O)c5oc(C)nc
    5CC)nc6cc(cc(OCCCO)c46)C(N)=O)C(N)=O; CC
    c1nc(C)oc1C(=O)Nc2nc3cc(cc(OC)c3n2C/C=C/
    Cn4c(NC(=O)c5oc(C)nc5CC)nc6cc(cc(OCCCO)c
    46)C(N)=O)C(N)=O    		 1-[(2E)-4-{5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxy-1H-benzimidazole-5-carboxamide
    41357
    WWV
    CHEMBL1615280    		 1 C16 H19 N3 O3 S InChI=1S/C16H19N3O3S/c1-1
    1(2)14-5-3-4-6-15(14)19-1
    6(20)18-12-7-9-13(10-8-12
    )23(17,21)22/h3-11H,1-2H3
    ,(H2,17,21,22)(H2,18,19,2
    0);
    NCAVVYYIUQIEED-UHFFFAOYSA-N    		 CC(C)c1ccccc1NC(=O)Nc2ccc(cc2)S(=O)(=O)N
    ; CC(C)c1ccccc1NC(=O)Nc2ccc(cc2)[S](N)(=
    O)=O; O=S(=O)(N)c2ccc(NC(=O)Nc1ccccc1C(C
    )C)cc2    		 4-({[2-(1-methylethyl)phenyl]carbamoyl}amino)benzenesulfonamide
    41358
    WWX
    ZINC000231128583    		 11 C22 H21 F3 N2 O6 S2 InChI=1S/C22H21F3N2O6S2/c
    23-15-16(24)22(34(30,31)1
    2-11-28)19(17(25)21(15)35
    (26,32)33)27-18(13-7-3-1-
    4-8-13)20(29)14-9-5-2-6-1
    0-14/h1-10,18,20,27-29H,1
    1-12H2,(H2,26,32,33)/t18-
    ,20+/m1/s1;
    ZOZJONWJZVJBCD-QUCCMNQESA-N    		 c1ccc(cc1)[C@H]([C@H](c2ccccc2)O)Nc3c(c(
    c(c(c3S(=O)(=O)CCO)F)F)S(=O)(=O)N)F; N[S
    ](=O)(=O)c1c(F)c(F)c(c(N[CH]([CH](O)c2cc
    ccc2)c3ccccc3)c1F)[S](=O)(=O)CCO; N[S](=
    O)(=O)c1c(F)c(F)c(c(N[C@@H]([C@@H](O)c2c
    cccc2)c3ccccc3)c1F)[S](=O)(=O)CCO; O=S(=
    O)(c3c(F)c(F)c(c(F)c3NC(c1ccccc1)C(O)c2c
    cccc2)S(=O)(=O)N)CCO; c1ccc(cc1)C(C(c2cc
    ccc2)O)Nc3c(c(c(c(c3S(=O)(=O)CCO)F)F)S(=
    O)(=O)N)F    		 2,3,6-trifluoro-5-{[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino}-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
    41359
    WWZ
    CHEMBL1615281
    ZINC000001752601    		 4 C13 H12 F N3 O3 S InChI=1S/C13H12FN3O3S/c14
    -9-1-3-10(4-2-9)16-13(18)
    17-11-5-7-12(8-6-11)21(15
    ,19)20/h1-8H,(H2,15,19,20
    )(H2,16,17,18);
    YJQZNWPYLCNRLP-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1
    ; O=S(=O)(N)c2ccc(NC(=O)Nc1ccc(F)cc1)cc2
    ; c1cc(ccc1NC(=O)Nc2ccc(cc2)S(=O)(=O)N)F    		 4-{[(4-fluorophenyl)carbamoyl]amino}benzenesulfonamide
    41360
    WX0    		 1 C23 H22 F3 N5 O InChI=1S/C23H22F3N5O/c1-1
    3-9-22(10-13,21-29-27-12-
    31(21)3)15-6-4-5-14(7-15)
    16-8-17-18(23(24,25)26)11
    -30(2)19(17)28-20(16)32/h
    4-8,11-13H,9-10H2,1-3H3,(
    H,28,32)/t13-,22+;
    QPXAPWFYSQHTAQ-NHPVSCMHSA-N    		 CC1CC(C1)(c2cccc(c2)C3=Cc4c(cn(c4NC3=O)C
    )C(F)(F)F)c5nncn5C; C[CH]1C[C](C1)(c2ccc
    c(c2)C3=Cc4c(NC3=O)n(C)cc4C(F)(F)F)c5nnc
    n5C; C[C@@H]1C[C@](C1)(c2cccc(c2)C3=Cc4c
    (NC3=O)n(C)cc4C(F)(F)F)c5nncn5C    		 1-methyl-5-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-(trifluoromethyl)-7H-pyrrolo[2,3-b]pyridin-6-one
    41361
    WX4    		 1 C14 H17 N7 O InChI=1S/C14H17N7O/c22-8-
    10-6-21(19-18-10)11-2-1-5
    -20(7-11)14-12-3-4-15-13(
    12)16-9-17-14/h3-4,6,9,11
    ,22H,1-2,5,7-8H2,(H,15,16
    ,17)/t11-/m1/s1;
    ASNUGOSBOWLSJV-LLVKDONJSA-N    		 c1c[nH]c2c1c(ncn2)N3CCCC(C3)n4cc(nn4)CO;
    C3CN(c2c1ccnc1ncn2)CC(C3)n4cc(CO)nn4; c
    1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)n4cc(nn4)
    CO; OCc1cn(nn1)[CH]2CCCN(C2)c3ncnc4[nH]c
    cc34; OCc1cn(nn1)[C@@H]2CCCN(C2)c3ncnc4[
    nH]ccc34    		 {1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol
    41362
    WX5
    ZINC000584905743    		 1 C26 H35 Cl N6 O5 S InChI=1S/C26H35ClN6O5S/c2
    7-21-11-10-19(16-34)20(14
    -21)15-31-24(35)23-9-5-13
    -33(23)25(36)22(8-4-12-30
    -26(28)29)32-39(37,38)17-
    18-6-2-1-3-7-18/h1-3,6-7,
    10-11,14,22-23,32,34H,4-5
    ,8-9,12-13,15-17H2,(H,31,
    35)(H4,28,29,30)/t22-,23+
    /m1/s1;
    LWHZTVPXBHYWTP-PKTZIBPZSA-N    		 c1ccc(cc1)CS(=O)(=O)NC(CCCNC(=N)N)C(=O)N
    2CCCC2C(=O)NCc3cc(ccc3CO)Cl; [H]/N=C(\N)
    /NCCC[C@H](C(=O)N1CCC[C@H]1C(=O)NCc2cc(c
    cc2CO)Cl)NS(=O)(=O)Cc3ccccc3; NC(=N)NCCC
    [CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[CH
    ]2C(=O)NCc3cc(Cl)ccc3CO; NC(=N)NCCC[C@@H
    ](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2
    C(=O)NCc3cc(Cl)ccc3CO    		 (2S)-1-[(2R)-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]-N-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
    41363
    WX6    		 1 C13 H16 N4 O2 InChI=1S/C13H16N4O2/c18-1
    2(17-7-3-1-2-4-8-17)9-5-6
    -14-11-10(9)15-13(19)16-1
    1/h5-6H,1-4,7-8H2,(H2,14,
    15,16,19);
    VRIFLYXZFJUMPV-UHFFFAOYSA-N    		 O=C(c1ccnc2[NH]c(O)nc21)N1CCCCCC1; c1cnc
    2c(c1C(=O)N3CCCCCC3)nc([nH]2)O; Oc1[nH]c
    2nccc(C(=O)N3CCCCCC3)c2n1    		 (azepan-1-yl)(2-hydroxy-3H-imidazo[4,5-b]pyridin-7-yl)methanone
    41364
    WX7    		 1 C13 H14 N6 O2 InChI=1S/C13H14N6O2/c20-1
    3-18-17-12(21-13)8-2-1-5-
    19(6-8)11-9-3-4-14-10(9)1
    5-7-16-11/h3-4,7-8H,1-2,5
    -6H2,(H,18,20)(H,14,15,16
    )/t8-/m1/s1;
    FSJZPCQWTVULBE-MRVPVSSYSA-N    		 c1c[nH]c2c1c(ncn2)N3CCCC(C3)C4=NNC(=O)O4
    ; c1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)C4=NNC
    (=O)O4; O=C1NN=C(O1)[CH]2CCCN(C2)c3ncnc4
    [nH]ccc34; C4N(c2c1c(ncc1)ncn2)CC(C3=NNC
    (O3)=O)CC4; O=C1NN=C(O1)[C@@H]2CCCN(C2)c
    3ncnc4[nH]ccc34    		 5-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one
    41365
    WX8    		 1 C36 H39 N11 O8 InChI=1S/C36H39N11O8/c1-5
    -22-28(54-18(3)40-22)33(5
    1)44-35-42-24-14-20(30(37
    )49)16-26(53-13-9-12-48)2
    7(24)46(35)10-7-8-11-47-3
    2-25(15-21(17-39-32)31(38
    )50)43-36(47)45-34(52)29-
    23(6-2)41-19(4)55-29/h7-8
    ,14-17,48H,5-6,9-13H2,1-4
    H3,(H2,37,49)(H2,38,50)(H
    ,42,44,51)(H,43,45,52)/b8
    -7+;
    BSDFGBNCRMMRDC-BQYQJAHWSA-N    		 CCc1c(oc(n1)C)C(=O)Nc2nc3cc(cc(c3n2CC=CC
    n4c5c(cc(cn5)C(=O)N)nc4NC(=O)c6c(nc(o6)C
    )CC)OCCCO)C(=O)N; CCc1c(oc(n1)C)C(=O)Nc2
    nc3cc(cc(c3n2C/C=C/Cn4c5c(cc(cn5)C(=O)N)
    nc4NC(=O)c6c(nc(o6)C)CC)OCCCO)C(=O)N; CC
    c1nc(C)oc1C(=O)Nc2nc3cc(cnc3n2C\C=C\Cn4c
    (NC(=O)c5oc(C)nc5CC)nc6cc(cc(OCCCO)c46)C
    (N)=O)C(N)=O; CCc1nc(C)oc1C(=O)Nc1nc2cc(
    cnc2n1C\C=C\Cn1c2c(OCCCO)cc(cc2nc1NC(=O)
    c1oc(C)nc1CC)C(N)=O)C(N)=O; CCc1nc(C)oc1
    C(=O)Nc2nc3cc(cnc3n2CC=CCn4c(NC(=O)c5oc(
    C)nc5CC)nc6cc(cc(OCCCO)c46)C(N)=O)C(N)=O    		 3-[(2E)-4-{5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-3H-imidazo[4,5-b]pyridine-6-carboxamide
    41366
    WX9    		 1 C26 H27 F3 N6 O InChI=1S/C26H27F3N6O/c1-1
    6-10-25(11-16,24-32-30-15
    -33(24)3)20-7-5-6-18(8-20
    )22-9-21(26(27,28)29)14-3
    5(23(22)36)17(2)19-12-31-
    34(4)13-19/h5-9,12-17H,10
    -11H2,1-4H3/t16-,17-,25+/
    m0/s1;
    QRNMXYQPWPALPI-XOWTYJCDSA-N    		 C[CH]1C[C](C1)(c2cccc(c2)C3=CC(=CN([CH](
    C)c4cnn(C)c4)C3=O)C(F)(F)F)c5nncn5C; CC1
    CC(C1)(c2cccc(c2)C3=CC(=CN(C3=O)C(C)c4cn
    n(c4)C)C(F)(F)F)c5nncn5C; CC1CC(C1)(c2cc
    cc(c2)C3=CC(=CN(C3=O)[C@@H](C)c4cnn(c4)C
    )C(F)(F)F)c5nncn5C; C[C@@H]1C[C@](C1)(c2
    cccc(c2)C3=CC(=CN([C@@H](C)c4cnn(C)c4)C3
    =O)C(F)(F)F)c5nncn5C    		 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one
    41367
    WXA    		 1 C14 H20 N4 O2 S InChI=1S/C14H20N4O2S/c1-3
    -10-7-15-13-12(10)14(17-9
    -16-13)18-6-4-5-11(8-18)2
    1(2,19)20/h7,9,11H,3-6,8H
    2,1-2H3,(H,15,16,17)/t11-
    /m1/s1;
    KOOLXXAPHSXXFR-LLVKDONJSA-N    		 CCc1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)S(=O)(
    =O)C; CCc1c[nH]c2ncnc(N3CCC[CH](C3)[S](C
    )(=O)=O)c12; CCc1c[nH]c2ncnc(N3CCC[C@H](
    C3)[S](C)(=O)=O)c12; C1CCC(CN1c3c2c(CC)c
    nc2ncn3)S(C)(=O)=O; CCc1c[nH]c2c1c(ncn2)
    N3CCCC(C3)S(=O)(=O)C    		 5-ethyl-4-[(3R)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
    41368
    WXB    		 1 C14 H16 N4 O3 InChI=1S/C14H16N4O3/c19-1
    2-10-7-9(8-15-11(10)16-14
    (21)17-12)13(20)18-5-3-1-
    2-4-6-18/h7-8H,1-6H2,(H2,
    15,16,17,19,21);
    CEJLELZDXLZHDJ-UHFFFAOYSA-N    		 O=C1NC(=O)c2cc(cnc2N1)C(=O)N3CCCCCC3; O=
    C(c1cc2C(=O)NC(=O)Nc2nc1)N1CCCCCC1; c1c(
    cnc2c1C(=O)NC(=O)N2)C(=O)N3CCCCCC3    		 6-(azepane-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
    41369
    WXC    		 2 C8 H9 N3 O InChI=1S/C8H9N3O/c9-8-10-
    4-5-6(11-8)2-1-3-7(5)12/h
    4H,1-3H2,(H2,9,10,11);
    ZXWJMLMXKMSYTP-UHFFFAOYSA-N    		 c1c2c(nc(n1)N)CCCC2=O; Nc1ncc2C(=O)CCCc2
    n1    		 2-azanyl-7,8-dihydro-6~{H}-quinazolin-5-one
    41370
    WXD    		 1 C14 H20 N4 O2 S InChI=1S/C14H20N4O2S/c1-3
    -10-7-15-13-12(10)14(17-9
    -16-13)18-6-4-5-11(8-18)2
    1(2,19)20/h7,9,11H,3-6,8H
    2,1-2H3,(H,15,16,17)/t11-
    /m0/s1;
    KOOLXXAPHSXXFR-NSHDSACASA-N    		 CCc1c[nH]c2ncnc(N3CCC[CH](C3)[S](C)(=O)=
    O)c12; CCc1c[nH]c2c1c(ncn2)N3CCC[C@@H](C
    3)S(=O)(=O)C; CCc1c[nH]c2ncnc(N3CCC[C@@H
    ](C3)[S](C)(=O)=O)c12; c3(N1CCCC(C1)S(C)
    (=O)=O)c2c(CC)cnc2ncn3; CCc1c[nH]c2c1c(n
    cn2)N3CCCC(C3)S(=O)(=O)C    		 5-ethyl-4-[(3S)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
    41371
    WXF    		 1 C12 H14 N4 O3 InChI=1S/C12H14N4O3/c1-7-
    6-16(4-5-19-7)11(17)8-2-3
    -13-10-9(8)14-12(18)15-10
    /h2-3,7H,4-6H2,1H3,(H2,13
    ,14,15,18)/t7-/m1/s1;
    HZXBKRVXTGQUNC-SSDOTTSWSA-N    		 CC1CN(CCO1)C(=O)c1ccnc2[NH]c(O)nc21; CC1
    CN(CCO1)C(=O)c2ccnc3c2nc([nH]3)O; C[C@@H
    ]1CN(CCO1)C(=O)c2ccnc3c2nc([nH]3)O; C[CH
    ]1CN(CCO1)C(=O)c2ccnc3[nH]c(O)nc23; C[C@
    @H]1CN(CCO1)C(=O)c2ccnc3[nH]c(O)nc23    		 (2-hydroxy-3H-imidazo[4,5-b]pyridin-7-yl)[(2R)-2-methylmorpholin-4-yl]methanone
    41372
    WXG    		 1 C11 H13 N5 O S InChI=1S/C11H13N5OS/c17-8
    -2-1-3-16(8)4-5-18-11-9-1
    0(13-6-12-9)14-7-15-11/h6
    -7H,1-5H2,(H,12,13,14,15);
    OYAIJZAKIFCNCV-UHFFFAOYSA-N    		 O=C1CCCN1CCSc2ncnc3[nH]cnc23; c1[nH]c2c(
    n1)c(ncn2)SCCN3CCCC3=O; c1(ncnc2ncnc12)S
    CCN3C(=O)CCC3    		 1-{2-[(9H-purin-6-yl)sulfanyl]ethyl}pyrrolidin-2-one
    41373
    WXH    		 2 C19 H17 F3 N4 O S InChI=1S/C19H17F3N4OS/c20
    -19(21,22)10-25-18(27)16-
    6-14(9-28-16)13-4-12-5-15
    (26-17(12)24-8-13)11-2-1-
    3-23-7-11/h2,4-6,8-9,23H,
    1,3,7,10H2,(H,24,26)(H,25
    ,27);
    BEWNDCDAXDFYBH-UHFFFAOYSA-N    		 FC(F)(F)CNC(=O)c1scc(c1)c2cnc3[nH]c(cc3c
    2)C4=CCCNC4; FC(F)(F)CNC(=O)c1cc(cs1)c1c
    nc2[NH]c(cc2c1)C1=CCCNC1; c1c2cc([nH]c2n
    cc1c3cc(sc3)C(=O)NCC(F)(F)F)C4=CCCNC4    		 (4P)-4-[(2P)-2-(1,2,5,6-tetrahydropyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
    41374
    WXJ    		 1 C14 H12 N6 O InChI=1S/C14H12N6O/c15-7-
    10-1-3-11(4-2-10)21-6-5-2
    0-9-19-13(16)12-14(20)18-
    8-17-12/h1-4,8-9H,5-6,16H
    2;
    CBAGAAVPVKUMPM-UHFFFAOYSA-N    		 Nc1ncn(CCOc2ccc(cc2)C#N)c3ncnc13; c1cc(c
    cc1C#N)OCCn2cnc(c-3ncnc23)N; c3c(OCCN1C=
    2C(=C(N)N=C1)N=CN=2)ccc(c3)C#N    		 4-[2-(6-amino-3H-purin-3-yl)ethoxy]benzonitrile
    41375
    WXK    		 1 C11 H12 N4 O4 S InChI=1S/C11H12N4O4S/c1-1
    1(2-3-11)15-20(18,19)6-4-
    7-8(12-5-6)13-10(17)14-9(
    7)16/h4-5,15H,2-3H2,1H3,(
    H2,12,13,14,16,17);
    CSGYXQGPYNFEFB-UHFFFAOYSA-N    		 CC1(CC1)N[S](=O)(=O)c2cnc3NC(=O)NC(=O)c3
    c2; CC1(CC1)NS(=O)(=O)c1cnc2NC(=O)NC(=O)
    c2c1; CC1(CC1)NS(=O)(=O)c2cc3c(nc2)NC(=O
    )NC3=O    		 N-(1-methylcyclopropyl)-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-6-sulfonamide
    41376
    WXL    		 1 C18 H19 Cl N6 O4 P InChI=1S/C18H18ClN6O4P/c1
    9-12-3-4-14-11(7-12)8-13(
    21-14)9-25-10-24(5-1-2-6-
    30(27,28)29)16-15(25)17(2
    6)23-18(20)22-16/h1-4,7-8
    ,10,21H,5-6,9H2,(H4-,20,2
    2,23,26,27,28,29)/p+1/b2-
    1-;
    JSTMWLOUXSFOCX-UPHRSURJSA-O    		 NC1=Nc2c(n(Cc3[nH]c4ccc(Cl)cc4c3)c[n+]2C
    \C=C/C[P](O)(O)=O)C(=O)N1; c1cc2c(cc1Cl)
    cc([nH]2)Cn3c[n+](c4c3C(=O)NC(=N4)N)CC=C
    CP(=O)(O)O; NC1=Nc2c(n(Cc3[nH]c4ccc(Cl)c
    c4c3)c[n+]2CC=CC[P](O)(O)=O)C(=O)N1; O=P
    (O)(O)C\C=C/C[n+]1cn(Cc2cc3cc(Cl)ccc3[NH
    ]2)c2C(=O)NC(N)=Nc21; c1cc2c(cc1Cl)cc([n
    H]2)Cn3c[n+](c4c3C(=O)NC(=N4)N)C/C=C\CP(
    =O)(O)O    		 [(~{Z})-4-[2-azanyl-7-[(5-chloranyl-1~{H}-indol-2-yl)methyl]-6-oxidanylidene-1~{H}-purin-9-yl]but-2-enyl]phosphonic acid
    41377
    WXM    		 2 C12 H17 B N O6 S InChI=1S/C12H17BNO6S/c15-
    11(7-9-2-1-5-21-9)14-10-4
    -3-8(6-12(16)17)20-13(10,
    18)19/h1-2,5,8,10,18-19H,
    3-4,6-7H2,(H,14,15)(H,16,
    17)/q-1/t8-,10-/m0/s1;
    ZHOJKQMRDCUTLH-WPRPVWTQSA-N    		 [B-]1(C(CCC(O1)CC(=O)O)NC(=O)Cc2cccs2)(O
    )O; OC(=O)C[CH]1CC[CH](NC(=O)Cc2sccc2)[B
    -](O)(O)O1; [B-]1([C@H](CC[C@H](O1)CC(=O
    )O)NC(=O)Cc2cccs2)(O)O; OC(=O)C[C@@H]1CC
    [C@H](NC(=O)Cc2sccc2)[B-](O)(O)O1    		 2-[(3~{R},6~{S})-2,2-bis(oxidanyl)-3-(2-thiophen-2-ylethanoylamino)-1-oxa-2-boranuidacyclohex-6-yl]ethanoic acid
    41378
    WXO    		 1 C13 H16 N4 O4 S InChI=1S/C13H16N4O4S/c18-
    12-10-7-9(8-14-11(10)15-1
    3(19)16-12)22(20,21)17-5-
    3-1-2-4-6-17/h7-8H,1-6H2,
    (H2,14,15,16,18,19);
    LLNQFWFHQRNMTN-UHFFFAOYSA-N    		 O=C1NC(=O)c2cc(cnc2N1)[S](=O)(=O)N3CCCCC
    C3; c1c(cnc2c1C(=O)NC(=O)N2)S(=O)(=O)N3C
    CCCCC3; O=S(=O)(c1cc2C(=O)NC(=O)Nc2nc1)N
    1CCCCCC1    		 6-(azepane-1-sulfonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
    41379
    WXP    		 5 C38 H24 Fe N4 InChI=1S/C38H24N4.Fe/c1-4
    -10-25(11-5-1)36-30-18-16
    -28(39-30)24-29-17-19-31(
    40-29)37(26-12-6-2-7-13-2
    6)33-21-23-35(42-33)38(27
    -14-8-3-9-15-27)34-22-20-
    32(36)41-34;/h1-24H;/q-2;
    +2/b28-24-,29-24-,36-30-,
    36-32-,37-31-,37-33-,38-3
    4-,38-35-;;
    RLGQLJRFCYPMST-ZBSPJBKZSA-N    		 c1ccc(cc1)C2=C3C=CC4=[N]3[Fe]56n7c2ccc7C
    =C8[N]5=C(C=C8)C(=C9N6C(=C4c1ccccc1)C=C9
    )c1ccccc1; [Fe]1n2c3ccc2C(=C4C=CC(=N4)C(
    =C5C=CC(=C(c6ccccc6)C7=NC(=C3)C=C7)[N]15
    )c8ccccc8)c9ccccc9; [Fe]1n2c3ccc2C(=C4C=
    CC(=N4)C(=C5C=CC(=C(c6ccccc6)C7=NC(=C3)C
    =C7)[N@]15)c8ccccc8)c9ccccc9    		 5,10,15-Triphenylporphyrin cpntaining FE
    41380
    WXQ    		 2 C23 H21 N5 O2 InChI=1S/C23H21N5O2/c1-4-
    18(29)27-16-9-5-15(6-10-1
    6)21-19(14-7-11-17(30-3)1
    2-8-14)20-22(24)25-13-26-
    23(20)28(21)2/h4-13H,1H2,
    2-3H3,(H,27,29)(H2,24,25,
    26);
    PVEZIQYTTJVILM-UHFFFAOYSA-N    		 C=CC(=O)Nc1ccc(cc1)c1c(c2c(N)ncnc2n1C)c1
    ccc(OC)cc1; COc1ccc(cc1)c2c(n(C)c3ncnc(N
    )c23)c4ccc(NC(=O)C=C)cc4; Cn1c(c(c2c1ncn
    c2N)c3ccc(cc3)OC)c4ccc(cc4)NC(=O)C=C    		 N-{4-[4-amino-5-(4-methoxyphenyl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl}prop-2-enamide
    41381
    WXS
    ZINC000222377450    		 1 C10 H8 N4 O3 S InChI=1S/C10H8N4O3S/c1-5-
    6(17-10(15)16-5)2-18-9-7-
    8(12-3-11-7)13-4-14-9/h3-
    4H,2H2,1H3,(H,11,12,13,14
    );
    IKONPSAKEQUJQO-UHFFFAOYSA-N    		 CC1=C(OC(=O)O1)CSc2c3c([nH]cn3)ncn2; CC1
    =C(CSc2ncnc3[nH]cnc23)OC(=O)O1; c2(c1c(n
    cn1)ncn2)SCC3=C(C)OC(=O)O3    		 4-methyl-5-{[(9H-purin-6-yl)sulfanyl]methyl}-2H-1,3-dioxol-2-one
    41382
    WXT    		 1 C16 H24 N6 O InChI=1S/C16H24N6O/c1-10(
    2)11(7-17-15(23)16(3)5-4-
    6-16)22-14-12-13(19-8-18-
    12)20-9-21-14/h8-11H,4-7H
    2,1-3H3,(H,17,23)(H2,18,1
    9,20,21,22)/t11-/m1/s1;
    RZITUVZKCFWKQP-LLVKDONJSA-N    		 CC(C)C(CNC(=O)C1(CCC1)C)Nc2c3c([nH]cn3)n
    cn2; CC(C)[C@@H](CNC(=O)C1(CCC1)C)Nc2c3c
    ([nH]cn3)ncn2; CC(C)[C@@H](CNC(=O)C1(C)C
    CC1)Nc2ncnc3[nH]cnc23; CC1(CCC1)C(=O)NCC
    (Nc1ncnc2[NH]cnc21)C(C)C; CC(C)[CH](CNC(
    =O)C1(C)CCC1)Nc2ncnc3[nH]cnc23    		 1-methyl-N-{(2S)-3-methyl-2-[(9H-purin-6-yl)amino]butyl}cyclobutane-1-carboxamide
    41383
    WXU    		 2 C5 H8 O4 InChI=1S/C5H8O4/c1-5(2,9)
    3(6)4(7)8/h9H,1-2H3,(H,7,
    8);
    DNOPJXBPONYBLB-UHFFFAOYSA-N    		 CC(C)(C(=O)C(=O)O)O; CC(C)(O)C(=O)C(O)=O
    ; O=C(O)C(=O)C(C)(C)O    		 3-hydroxy-3-methyl-2-oxobutanoic acid
    41384
    WXV
    ZINC000058650792    		 2 C18 H23 N7 O3 S InChI=1S/C18H23N7O3S/c1-1
    9-17(26)15-13-5-4-11-10-2
    0-18(22-14(11)16(13)24(2)
    23-15)21-12-6-8-25(9-7-12
    )29(3,27)28/h4-5,10,12H,6
    -9H2,1-3H3,(H,19,26)(H,20
    ,21,22);
    MIDIIMBLQHSLFO-UHFFFAOYSA-N    		 CNC(=O)c1c2ccc3cnc(nc3c2n(n1)C)NC4CCN(CC
    4)S(=O)(=O)C; O=S(=O)(N4CCC(Nc3nc2c1n(nc
    (C(=O)NC)c1ccc2cn3)C)CC4)C; CNC(=O)c1nn(
    C)c2c1ccc3cnc(NC4CCN(CC4)[S](C)(=O)=O)nc
    23    		 N,1-DIMETHYL-8-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE
    41385
    WXW    		 1 C46 H54 N6 O7 InChI=1S/C46H54N6O7/c1-3-
    58-39-16-10-15-34-28-48-3
    5-21-17-31(18-22-35)26-37
    (44(55)47-2)50-45(56)38(2
    5-30-11-6-4-7-12-30)51-46
    (57)42(33-13-8-5-9-14-33)
    52-40(53)27-32-19-23-36(2
    4-20-32)49-41(54)29-59-43
    (34)39/h4-18,21-22,32,36-
    38,42,48H,3,19-20,23-29H2
    ,1-2H3,(H,47,55)(H,49,54)
    (H,50,56)(H,51,57)(H,52,5
    3)/t32-,36-,37-,38+,42+/m
    0/s1;
    SRUXQNNPEVMXJL-OPWBMBNNSA-N    		 CCOc1cccc2CNc3ccc(C[C@H](NC(=O)[C@@H](Cc
    4ccccc4)NC(=O)[C@@H](NC(=O)CC5CCC(CC5)NC
    (=O)COc12)c6ccccc6)C(=O)NC)cc3; CCOc1ccc
    c2c1OCC(=O)NC3CCC(CC3)CC(=O)NC(C(=O)NC(C
    (=O)NC(Cc4ccc(cc4)NC2)C(=O)NC)Cc5ccccc5)
    c6ccccc6; CCOc1cccc2CNc3ccc(C[CH](NC(=O)
    [CH](Cc4ccccc4)NC(=O)[CH](NC(=O)CC5CCC(C
    C5)NC(=O)COc12)c6ccccc6)C(=O)NC)cc3; CCO
    c1cccc2c1OCC(=O)NC3CCC(CC3)CC(=O)N[C@H](
    C(=O)N[C@@H](C(=O)N[C@@H](Cc4ccc(cc4)NC2
    )C(=O)NC)Cc5ccccc5)c6ccccc6    		 (13S,16R,19S)-16-benzyl-43-ethoxy-N-methyl-7,11,14,17-tetraoxo-13-phenyl-5-oxa-2,8,12,15,18-pentaaza-1(1,4),4(1,2)-dibenzena-9(1,4)-cyclohexanacycloicosaphane-19-carboxamide;
    4-O-BETA-METHYL-D-GLUCOPYRANOSYL CELLOBIONOLACTAM OXIME
    41386
    WXX    		 1 C18 H28 N6 O InChI=1S/C18H28N6O/c1-2-1
    4(23-17-15-11-22-24-18(15
    )21-12-20-17)10-19-16(25)
    9-8-13-6-4-3-5-7-13/h11-1
    4H,2-10H2,1H3,(H,19,25)(H
    2,20,21,22,23,24)/t14-/m1
    /s1;
    HCXYCGJASBHJRP-CQSZACIVSA-N    		 CCC(CNC(=O)CCC1CCCCC1)Nc2c3cn[nH]c3ncn2;
    CC[C@H](CNC(=O)CCC1CCCCC1)Nc2c3cn[nH]c3
    ncn2; CC[C@H](CNC(=O)CCC1CCCCC1)Nc2ncnc3
    [nH]ncc23; CC[CH](CNC(=O)CCC1CCCCC1)Nc2n
    cnc3[nH]ncc23; CCC(CNC(=O)CCC1CCCCC1)Nc1
    ncnc2[NH]ncc12    		 3-cyclohexyl-N-{(2R)-2-[(1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]butyl}propanamide
    41387
    WXY    		 1 C16 H20 N4 O InChI=1S/C16H20N4O/c21-15
    (13-12-5-9-17-14(12)19-11
    -18-13)20-10-4-8-16(20)6-
    2-1-3-7-16/h5,9,11H,1-4,6
    -8,10H2,(H,17,18,19);
    VQJWUFYETGKQGL-UHFFFAOYSA-N    		 O=C(N1CCCC12CCCCC2)c3ncnc4[nH]ccc34; c1c
    [nH]c2c1c(ncn2)C(=O)N3CCCC34CCCCC4; C4CC
    C3(CCCN3C(c2c1c(ncc1)ncn2)=O)CC4    		 (1-azaspiro[4.5]decan-1-yl)(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
    41388
    WXZ    		 1 C17 H15 Cl O2 InChI=1S/C17H15ClO2/c18-1
    4-8-6-11(7-9-14)13-5-4-12
    -2-1-3-15(17(19)20)16(12)
    10-13/h4-10,15H,1-3H2,(H,
    19,20)/t15-/m1/s1;
    HMSUYCUFTVOQJG-OAHLLOKOSA-N    		 OC(=O)[CH]1CCCc2ccc(cc12)c3ccc(Cl)cc3; O
    C(=O)[C@@H]1CCCc2ccc(cc12)c3ccc(Cl)cc3;
    c1cc(ccc1c2ccc3c(c2)C(CCC3)C(=O)O)Cl; c1
    cc(ccc1c2ccc3c(c2)[C@@H](CCC3)C(=O)O)Cl;
    Clc1ccc(cc1)c1ccc2CCCC(c2c1)C(=O)O    		 (1R)-7-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
    41389
    WY0    		 7 C20 H19 N3 O4 InChI=1S/C20H19N3O4/c1-2-
    13-18(24)23(19(25)22-13)1
    2-6-7-16(21-10-12)27-15-5
    -3-4-14-17(15)20(8-9-20)1
    1-26-14/h3-7,10,13H,2,8-9
    ,11H2,1H3,(H,22,25)/t13-/
    m1/s1;
    XOWFIAMSTPQWIU-CYBMUJFWSA-N    		 CC[CH]1NC(=O)N(C1=O)c2ccc(Oc3cccc4OCC5(C
    C5)c34)nc2; CC[C@@H]1C(=O)N(C(=O)N1)c2cc
    c(nc2)Oc3cccc4c3C5(CC5)CO4; CC[C@H]1NC(=
    O)N(C1=O)c2ccc(Oc3cccc4OCC5(CC5)c34)nc2;
    CCC1C(=O)N(C(=O)N1)c2ccc(nc2)Oc3cccc4c3
    C5(CC5)CO4    		 (5R)-5-ethyl-3-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridin-3-yl)imidazolidine-2,4-dione
    41390
    WY1
    CHEMBL295416
    ZINC000000001963    		 16 C14 H14 Cl N3 O2 S InChI=1S/C14H14ClN3O2S/c1
    -8-4-3-5-10(9(8)2)16-12-6
    -11(15)17-14(18-12)21-7-1
    3(19)20/h3-6H,7H2,1-2H3,(
    H,19,20)(H,16,17,18);
    SZRPDCCEHVWOJX-UHFFFAOYSA-N    		 Cc1cccc(c1C)Nc2cc(nc(n2)SCC(=O)O)Cl; Cc1
    cccc(Nc2cc(Cl)nc(SCC(O)=O)n2)c1C; O=C(O)
    CSc1nc(cc(Cl)n1)Nc2cccc(c2C)C    		 2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID
    41391
    WY2
    DB03970
    ZINC000031976933    		 2 C15 H13 N3 O4 S2 InChI=1S/C15H13N3O4S2/c19
    -13(20)7-4-16-9(14(21)22)
    6-23-12(7)8-5-18-10-2-1-3
    -11(10)24-15(18)17-8/h4-5
    ,12H,1-3,6H2,(H,19,20)(H,
    21,22)/t12-/m1/s1;
    CHNMLWCTGYMVFH-GFCCVEGCSA-N    		 OC(=O)C1=NC=C([CH](SC1)c2cn3c(sc4CCCc34)
    n2)C(O)=O; O=C(O)C1=NC=C(C(=O)O)C(SC1)c2
    nc3sc4c(n3c2)CCC4; c1c(nc2n1c3c(s2)CCC3)
    C4C(=CN=C(CS4)C(=O)O)C(=O)O; OC(=O)C1=NC
    =C([C@@H](SC1)c2cn3c(sc4CCCc34)n2)C(O)=O
    ; c1c(nc2n1c3c(s2)CCC3)[C@H]4C(=CN=C(CS4
    )C(=O)O)C(=O)O    		 (6,7-DIHYDRO-5H-CYCLOPENTA[D]IMIDAZO[2,1-B]THIAZOL-2-YL]-4,7-DIHYDRO[1,4]THIAZEPINE-3,6-DICARBOXYLIC ACID
    41392
    WY3
    CHEMBL2104575
    ZINC000024177975    		 1 C14 H15 N O4 InChI=1S/C14H15NO4/c16-11
    -1-2-12-10(7-14(17)19-13(
    12)8-11)9-15-3-5-18-6-4-1
    5/h1-2,7-8,16H,3-6,9H2;
    LLQWUZKGZZNBKG-UHFFFAOYSA-N    		 c1cc2c(cc1O)OC(=O)C=C2CN3CCOCC3; Oc1ccc2
    C(=CC(=O)Oc2c1)CN3CCOCC3    		 7-HYDROXY-4-(MORPHOLINOMETHYL)CHROMEN-2-ONE
    41393
    WY4
    ZINC000024768593    		 2 C13 H13 N3 O4 S InChI=1S/C13H13N3O4S/c17-
    5-8-3-14-10(13(18)19)7-21
    -12(8)9-4-16-1-2-20-6-11(
    16)15-9/h3-5,12H,1-2,6-7H
    2,(H,18,19)/t12-/m1/s1;
    CTKODGPKPNVQNS-GFCCVEGCSA-N    		 OC(=O)C1=NC=C(C=O)[CH](SC1)c2cn3CCOCc3n2
    ; OC(=O)C1=NC=C(C=O)[C@@H](SC1)c2cn3CCOC
    c3n2; O=C(O)C1=NC=C(C=O)C(SC1)c2nc3n(c2)
    CCOC3; c1c(nc2n1CCOC2)C3C(=CN=C(CS3)C(=O
    )O)C=O; c1c(nc2n1CCOC2)[C@H]3C(=CN=C(CS3
    )C(=O)O)C=O    		 7-(5,6-DIHYDRO-8H-IMIDAZO[2,1-C][1,4]OXAZIN-2-YL)-6-FORMYL-2,7-DIHYDRO- [1,4]THIAZEPINE-3-CARBOXYLIC ACID
    41394
    WY5
    CHEMBL4449685    		 4 C25 H26 O5 InChI=1S/C25H26O5/c1-13-8
    -18-19(25(4,5)7-6-24(18,2
    )3)11-15(13)16-9-14-10-17
    (22(27)28)23(29)30-21(14)
    12-20(16)26/h8-12,26H,6-7
    H2,1-5H3,(H,27,28);
    UYPOSIGCFZMVDD-UHFFFAOYSA-N    		 Cc1cc2c(cc1c3cc4c(cc3O)OC(=O)C(=C4)C(=O)
    O)C(CCC2(C)C)(C)C; Cc1cc2c(cc1c3cc4C=C(C
    (O)=O)C(=O)Oc4cc3O)C(C)(C)CCC2(C)C    		 7-oxidanyl-2-oxidanylidene-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)chromene-3-carboxylic acid
    41395
    WY6    		 1 C18 H22 N6 O InChI=1S/C18H22N6O/c1-2-1
    4(24-15(25)9-8-13-6-4-3-5
    -7-13)10-19-17-16-18(21-1
    1-20-16)23-12-22-17/h3-7,
    11-12,14H,2,8-10H2,1H3,(H
    ,24,25)(H2,19,20,21,22,23
    )/t14-/m0/s1;
    CYMALXAWPAIOPB-AWEZNQCLSA-N    		 CC[C@@H](CNc1c2c(nc[nH]2)ncn1)NC(=O)CCc3
    ccccc3; CC[C@@H](CNc1ncnc2nc[nH]c12)NC(=
    O)CCc3ccccc3; CCC(CNc1c2c(nc[nH]2)ncn1)N
    C(=O)CCc3ccccc3; CCC(NC(=O)CCc1ccccc1)CN
    c1ncnc2nc[NH]c12; CC[CH](CNc1ncnc2nc[nH]
    c12)NC(=O)CCc3ccccc3    		 3-phenyl-N-{(2S)-1-[(7H-purin-6-yl)amino]butan-2-yl}propanamide
    41396
    WY7    		 1 C13 H10 N6 O2 InChI=1S/C13H10N6O2/c14-1
    2-11-13(16-6-15-11)19(7-1
    7-12)5-8-4-10(21-18-8)9-2
    -1-3-20-9/h1-4,6-7H,5,14H
    2;
    VMYKOOSLEPKKOO-UHFFFAOYSA-N    		 c1cc(oc1)c2cc(no2)Cn3cnc(c-4ncnc34)N; Nc
    1ncn(Cc2cc(on2)c3occc3)c4ncnc14; c4(CN2C
    =NC(=C1N=CN=C12)N)cc(c3ccco3)on4    		 3-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-3H-purin-6-amine
    41397
    WY8    		 9 C21 H23 F2 N9 O8 P2 S2 InChI=1S/C21H23F2N9O8P2S2
    /c22-11-8-1-9(31-6-30-14-
    19(31)27-5-28-20(14)33)15
    (11)39-42(35,44)37-3-10-1
    6(40-41(34,43)36-2-8)12(2
    3)21(38-10)32-7-29-13-17(
    24)25-4-26-18(13)32/h4-12
    ,15-16,21H,1-3H2,(H,34,43
    )(H,35,44)(H2,24,25,26)(H
    ,27,28,33)/t8-,9-,10-,11-
    ,12-,15+,16-,21-,41-,42-/
    m1/s1;
    VEWJXUHPZNDXNI-YGFQTLPJSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](S)(=O)O
    [CH]5[CH](F)[CH](CO[P](S)(=O)O[CH]4[CH]3
    F)C[CH]5n6cnc7C(=O)NC=Nc67; c1nc(c2c(n1)
    n(cn2)C3C(C4C(O3)COP(=O)(OC5C(CC(C5F)COP
    (=O)(O4)S)n6cnc7c6N=CNC7=O)S)F)N; c1nc(c
    2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)
    CO[P@](=O)(O[C@H]5[C@@H](C[C@@H]([C@H]5F
    )CO[P@](=O)(O4)S)n6cnc7c6N=CNC7=O)S)F)N;
    Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](S
    )(=O)O[C@@H]5[C@H](F)[C@@H](CO[P@](S)(=O
    )O[C@H]4[C@H]3F)C[C@H]5n6cnc7C(=O)NC=Nc6
    7    		 9-[(1~{S},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one
    41398
    WY9    		 8 C18 H19 N3 O4 InChI=1S/C18H19N3O4/c1-4-
    14-17(22)21(18(23)20-14)1
    2-6-8-16(19-10-12)25-13-7
    -5-11(2)15(9-13)24-3/h5-1
    0,14H,4H2,1-3H3,(H,20,23)
    /t14-/m1/s1;
    AMAOXEGBJHLCSF-CQSZACIVSA-N    		 CC[C@@H]1C(=O)N(C(=O)N1)c2ccc(nc2)Oc3ccc
    (c(c3)OC)C; CCC1C(=O)N(C(=O)N1)c2ccc(nc2
    )Oc3ccc(c(c3)OC)C; CC[C@H]1NC(=O)N(C1=O)
    c2ccc(Oc3ccc(C)c(OC)c3)nc2; CC[CH]1NC(=O
    )N(C1=O)c2ccc(Oc3ccc(C)c(OC)c3)nc2    		 (5R)-5-ethyl-3-[6-(3-methoxy-4-methyl-phenoxy)pyridin-3-yl]imidazolidine-2,4-dione
    41399
    WYA    		 1 C14 H12 N8 O InChI=1S/C14H12N8O/c1-21(
    10-3-2-9-12(18-10)16-5-4-
    15-9)8-11-19-20-13-14(23)
    17-6-7-22(11)13/h2-7H,8H2
    ,1H3,(H,17,23);
    SJNJEBJSEDWSOJ-UHFFFAOYSA-N    		 CN(Cc1nnc2n1C=CNC2=O)c3ccc4c(n3)nccn4; C
    N(Cc1nnc2n1C=CNC2=O)c3ccc4nccnc4n3; c3c(
    N(C)Cc1n2c(nn1)C(=O)NC=C2)nc4c(c3)nccn4    		 3-{[methyl(pyrido[2,3-b]pyrazin-6-yl)amino]methyl}[1,2,4]triazolo[4,3-a]pyrazin-8(7H)-one
    41400
    WYB
    CHEMBL1201266
    DB06794
    ZINC000002000707    		 1 C11 H6 Cl N3 O6 InChI=1S/C11H6ClN3O6/c12-
    7-5(14-8(16)10(18)19)1-4(
    3-13)2-6(7)15-9(17)11(20)
    21/h1-2H,(H,14,16)(H,15,1
    7)(H,18,19)(H,20,21);
    RVGLGHVJXCETIO-UHFFFAOYSA-N    		 OC(=O)C(=O)Nc1cc(cc(NC(=O)C(O)=O)c1Cl)C#
    N; Clc1c(cc(cc1NC(=O)C(=O)O)C#N)NC(=O)C(
    =O)O; c1c(cc(c(c1NC(=O)C(=O)O)Cl)NC(=O)C
    (=O)O)C#N    		 2,2'-[(2-chloro-5-cyano-1,3-phenylene)bis(azanediyl)]bis(oxoacetic acid);
    Lodoxamide
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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