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

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    6801 5JV
    ZINC000584904782    		 6 C13 H17 N2 O7 P InChI=1S/C13H17N2O7P/c1-8
    (3-4-12(16)17)14-6-11-10(
    7-22-23(19,20)21)5-15-9(2
    )13(11)18/h5-6,18H,1,3-4,
    7H2,2H3,(H,16,17)(H2,19,2
    0,21)/b14-6+;
    HRCALJQKZAULQS-MKMNVTDBSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(C=NC(=C)CCC(O)=O)
    c1O; Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(=C)CC
    C(=O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/
    C(=C)CCC(=O)O)O; O=C(O)CC/C(N=C\c1c(cnc(
    c1O)C)COP(O)(O)=O)=C    		 4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pent-4-enoic acid
    6802 5JW
    ZINC000584904768    		 1 C15 H9 Cl2 N O3 InChI=1S/C15H9Cl2NO3/c16-
    8-1-3-10-11-4-2-9(17)6-13
    (11)15(12(10)5-8)18-21-7-
    14(19)20/h1-6H,7H2,(H,19,
    20);
    BZMUZKQLRPSKDP-UHFFFAOYSA-N    		 OC(=O)CON=C1c2cc(Cl)ccc2c3ccc(Cl)cc13; C
    lc2ccc3c1ccc(cc1C(\c3c2)=N/OCC(O)=O)Cl;
    c1cc-2c(cc1Cl)C(=NOCC(=O)O)c3c2ccc(c3)Cl    		 {[(2,7-dichloro-9H-fluoren-9-ylidene)amino]oxy}acetic acid
    6803 5JX
    CHEMBL205375
    ZINC000013685652    		 2 C20 H21 F O2 InChI=1S/C20H21FO2/c21-13
    -14-1-3-15(4-2-14)20(16-5
    -9-18(22)10-6-16)17-7-11-
    19(23)12-8-17/h5-12,14,22
    -23H,1-4,13H2;
    RNELYPCZWXQACW-UHFFFAOYSA-N    		 Oc1ccc(cc1)[C](=[C]2CC[CH](CF)CC2)c3ccc(
    O)cc3; Oc3ccc(/C(c1ccc(cc1)O)=C2/CCC(CC2
    )CF)cc3; c1cc(ccc1C(=C2CCC(CC2)CF)c3ccc(
    cc3)O)O    		 4,4'-{[4-(fluoromethyl)cyclohexylidene]methanediyl}diphenol
    6804 5JY
    CHEMBL204739
    ZINC000013685644    		 2 C21 H24 O2 InChI=1S/C21H24O2/c1-2-15
    -3-5-16(6-4-15)21(17-7-11
    -19(22)12-8-17)18-9-13-20
    (23)14-10-18/h7-15,22-23H
    ,2-6H2,1H3;
    LEZGCOYFXQAYPT-UHFFFAOYSA-N    		 CC[CH]1CC[C](CC1)=[C](c2ccc(O)cc2)c3ccc(
    O)cc3; CCC1CCC(=C(c2ccc(cc2)O)c3ccc(cc3)
    O)CC1; Oc3ccc(/C(c1ccc(O)cc1)=C2/CCC(CC)
    CC2)cc3    		 4,4'-[(4-ethylcyclohexylidene)methanediyl]diphenol
    6805 5JZ
    CHEMBL1213155
    ZINC000039287486    		 1 C36 H38 N8 O5 InChI=1S/C36H38N8O5/c1-5-
    47-35-41-33(39-27(31(45)3
    7-4)18-22-12-15-30-25(17-
    22)20-48-36(2,3)49-30)40-
    34(42-35)44-21-38-26-14-1
    3-24(19-29(26)44)32(46)43
    -16-8-10-23-9-6-7-11-28(2
    3)43/h6-7,9,11-15,17,19,2
    1,27H,5,8,10,16,18,20H2,1
    -4H3,(H,37,45)(H,39,40,41
    ,42)/t27-/m0/s1;
    IIOQBYZRVQSNSJ-MHZLTWQESA-N    		 CCOc1nc(nc(n1)n2cnc3c2cc(cc3)C(=O)N4CCCc
    5c4cccc5)NC(Cc6ccc7c(c6)COC(O7)(C)C)C(=O
    )NC; CCOc1nc(N[CH](Cc2ccc3OC(C)(C)OCc3c2
    )C(=O)NC)nc(n1)n4cnc5ccc(cc45)C(=O)N6CCC
    c7ccccc67; CCOc1nc(N[C@@H](Cc2ccc3OC(C)(
    C)OCc3c2)C(=O)NC)nc(n1)n4cnc5ccc(cc45)C(
    =O)N6CCCc7ccccc67; O=C(N2c1ccccc1CCC2)c3
    ccc4ncn(c4c3)c5nc(nc(OCC)n5)NC(C(=O)NC)C
    c6ccc7OC(OCc7c6)(C)C; CCOc1nc(nc(n1)n2cn
    c3c2cc(cc3)C(=O)N4CCCc5c4cccc5)N[C@@H](C
    c6ccc7c(c6)COC(O7)(C)C)C(=O)NC    		 N~2~-{4-[6-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)-1H-benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl}-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methyl-L-alaninamide
    6806 5K0
    CHEMBL205939
    ZINC000013685641    		 2 C20 H22 O2 InChI=1S/C20H22O2/c1-14-2
    -4-15(5-3-14)20(16-6-10-1
    8(21)11-7-16)17-8-12-19(2
    2)13-9-17/h6-14,21-22H,2-
    5H2,1H3;
    CETUWWHQYHVEMZ-UHFFFAOYSA-N    		 CC1CCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)CC1; O
    c3ccc(/C(c1ccc(O)cc1)=C2/CCC(CC2)C)cc3;
    C[CH]1CC[C](CC1)=[C](c2ccc(O)cc2)c3ccc(O
    )cc3    		 4,4'-[(4-methylcyclohexylidene)methanediyl]diphenol
    6807 5K1
    ZINC000584904828    		 2 C20 H22 O2 S InChI=1S/C20H22O2S/c1-23-
    19-4-2-3-16(13-19)20(14-5
    -9-17(21)10-6-14)15-7-11-
    18(22)12-8-15/h5-12,19,21
    -22H,2-4,13H2,1H3/t19-/m0
    /s1;
    OTONLNOSZVKIHK-IBGZPJMESA-N    		 CS[CH]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc
    3; CS[C@H]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(
    O)cc3; Oc1ccc(cc1)/C(c2ccc(cc2)O)=C3/CC(
    CCC3)SC; CSC1CCCC(=C(c2ccc(cc2)O)c3ccc(c
    c3)O)C1; CS[C@H]1CCCC(=C(c2ccc(cc2)O)c3c
    cc(cc3)O)C1    		 4,4'-{[(3S)-3-(methylsulfanyl)cyclohexylidene]methanediyl}diphenol
    6808 5K2
    ZINC000584904965    		 2 C23 H20 O2 InChI=1S/C23H20O2/c24-21-
    11-7-17(8-12-21)23(18-9-1
    3-22(25)14-10-18)20-6-5-1
    6-3-1-2-4-19(16)15-20/h1-
    4,7-14,24-25H,5-6,15H2;
    VWBHJKZUPJSBJB-UHFFFAOYSA-N    		 c1ccc2c(c1)CCC(=C(c3ccc(cc3)O)c4ccc(cc4)
    O)C2; Oc1ccc(cc1)C(=C2CCc3ccccc3C2)c4ccc
    (O)cc4; C\2Cc1ccccc1CC/2=C(\c3ccc(cc3)O)
    c4ccc(cc4)O    		 4,4'-(3,4-dihydronaphthalen-2(1H)-ylidenemethanediyl)diphenol
    6809 5K3
    ZINC000098208521    		 1 C10 H14 O3 InChI=1S/C10H14O3/c1-13-1
    0(12)7-4-8-2-5-9(11)6-3-8
    /h2-3,5-6,10-12H,4,7H2,1H
    3/t10-/m0/s1;
    WAQHVLNKHJYPKB-JTQLQIEISA-N    		 COC(CCc1ccc(cc1)O)O; CO[C@H](O)CCc1ccc(O
    )cc1; CO[C@@H](CCc1ccc(cc1)O)O; CO[CH](O
    )CCc1ccc(O)cc1; Oc1ccc(cc1)CCC(O)OC    		 4-[(3S)-3-hydroxy-3-methoxypropyl]phenol
    6810 5K4
    ZINC000584905051    		 2 C21 H24 O2 InChI=1S/C21H24O2/c1-2-15
    -4-3-5-18(14-15)21(16-6-1
    0-19(22)11-7-16)17-8-12-2
    0(23)13-9-17/h6-13,15,22-
    23H,2-5,14H2,1H3/t15-/m0/
    s1;
    ZDUITSJEBSTYBM-HNNXBMFYSA-N    		 CC[CH]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc
    3; Oc3ccc(/C(c1ccc(O)cc1)=C2/CCCC(CC)C2)
    cc3; CC[C@H]1CCCC(C1)=C(c2ccc(O)cc2)c3cc
    c(O)cc3; CC[C@H]1CCCC(=C(c2ccc(cc2)O)c3c
    cc(cc3)O)C1; CCC1CCCC(=C(c2ccc(cc2)O)c3c
    cc(cc3)O)C1    		 4,4'-{[(3S)-3-ethylcyclohexylidene]methanediyl}diphenol
    6811 5K5
    ZINC000584904983    		 2 C23 H26 O2 InChI=1S/C23H26O2/c24-21-
    11-7-17(8-12-21)23(18-9-1
    3-22(25)14-10-18)20-6-5-1
    6-3-1-2-4-19(16)15-20/h7-
    14,16,19,24-25H,1-6,15H2/
    t16-,19-/m1/s1;
    WEMBKOCKJAUOFA-VQIMIIECSA-N    		 C1/C(CCC2C1CCCC2)=C(/c3ccc(cc3)O)c4ccc(O
    )cc4; Oc1ccc(cc1)C(=C2CC[C@H]3CCCC[C@@H]
    3C2)c4ccc(O)cc4; c1cc(ccc1C(=C2CC[C@H]3C
    CCC[C@@H]3C2)c4ccc(cc4)O)O; c1cc(ccc1C(=
    C2CCC3CCCCC3C2)c4ccc(cc4)O)O; Oc1ccc(cc1
    )C(=C2CC[CH]3CCCC[CH]3C2)c4ccc(O)cc4    		 4,4'-[(4aR,8aR)-octahydronaphthalen-2(1H)-ylidenemethanediyl]diphenol
    6812 5K7
    CHEMBL207728
    ZINC000013685677    		 2 C22 H24 O4 InChI=1S/C22H24O4/c1-26-2
    1(25)14-15-2-4-16(5-3-15)
    22(17-6-10-19(23)11-7-17)
    18-8-12-20(24)13-9-18/h6-
    13,15,23-24H,2-5,14H2,1H3;
    ANBKAPQYIYCLKX-UHFFFAOYSA-N    		 COC(=O)C[CH]1CC[C](CC1)=[C](c2ccc(O)cc2)
    c3ccc(O)cc3; COC(=O)CC1CCC(=C(c2ccc(cc2)
    O)c3ccc(cc3)O)CC1; Oc3ccc(\C(=C1/CCC(CC(
    =O)OC)CC1)c2ccc(cc2)O)cc3    		 methyl {4-[bis(4-hydroxyphenyl)methylidene]cyclohexyl}acetate
    6813 5K8
    ZINC000013685722    		 2 C24 H26 O6 InChI=1S/C24H26O6/c1-29-2
    3(27)22(24(28)30-2)18-5-3
    -4-17(14-18)21(15-6-10-19
    (25)11-7-15)16-8-12-20(26
    )13-9-16/h6-13,18,22,25-2
    6H,3-5,14H2,1-2H3/t18-/m0
    /s1;
    UXVAZCBFNZLQHS-SFHVURJKSA-N    		 COC(=O)C(C1CCCC(=C(c2ccc(cc2)O)c3ccc(cc3
    )O)C1)C(=O)OC; Oc1ccc(cc1)\C(=C2/CC(CCC2
    )C(C(=O)OC)C(OC)=O)c3ccc(cc3)O; COC(=O)C
    ([CH]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3
    )C(=O)OC; COC(=O)C([C@H]1CCCC(C1)=C(c2cc
    c(O)cc2)c3ccc(O)cc3)C(=O)OC; COC(=O)C([C
    @H]1CCCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)C1)C
    (=O)OC    		 dimethyl {(1S)-3-[bis(4-hydroxyphenyl)methylidene]cyclohexyl}propanedioate
    6814 5K9
    ZINC000029392521    		 1 C21 H32 O2 InChI=1S/C21H32O2/c1-5-6-
    7-8-15-12-18(22)20-16-11-
    14(2)9-10-17(16)21(3,4)23
    -19(20)13-15/h12-14,16-17
    ,22H,5-11H2,1-4H3/t14-,16
    +,17+/m1/s1;
    XKRHRBJLCLXSGE-PVAVHDDUSA-N    		 CCCCCc1cc(c2c(c1)OC(C3C2CC(CC3)C)(C)C)O;
    CCCCCc1cc(c2c(c1)OC(C3C2C[C@@H](CC3)C)(
    C)C)O; CCCCCc1cc(O)c2[CH]3C[CH](C)CC[CH]
    3C(C)(C)Oc2c1; CCCCCc1cc(O)c2[C@H]3C[C@H
    ](C)CC[C@@H]3C(C)(C)Oc2c1    		 (9~{R},10~{a}~{S})-6,6,9-trimethyl-3-pentyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-1-ol
    6815 5KA
    CHEMBL206282
    ZINC000013685669    		 2 C25 H31 F O3 InChI=1S/C25H31FO3/c26-16
    -1-2-17-29-18-15-19-3-5-2
    0(6-4-19)25(21-7-11-23(27
    )12-8-21)22-9-13-24(28)14
    -10-22/h7-14,19,27-28H,1-
    6,15-18H2;
    KVNYDSVWDPQPMD-UHFFFAOYSA-N    		 Oc1ccc(cc1)/C(c2ccc(cc2)O)=C3\CCC(CCOCCC
    CF)CC3; Oc1ccc(cc1)[C](=[C]2CC[CH](CCOCC
    CCF)CC2)c3ccc(O)cc3; c1cc(ccc1C(=C2CCC(C
    C2)CCOCCCCF)c3ccc(cc3)O)O    		 4,4'-({4-[2-(4-fluorobutoxy)ethyl]cyclohexylidene}methanediyl)diphenol
    6816 5KB
    ZINC000584904939    		 2 C25 H24 O2 InChI=1S/C25H24O2/c26-23-
    13-9-19(10-14-23)25(20-11
    -15-24(27)16-12-20)22-8-4
    -7-21(17-22)18-5-2-1-3-6-
    18/h1-3,5-6,9-16,21,26-27
    H,4,7-8,17H2/t21-/m1/s1;
    VCHVPGQUQBYGKQ-OAQYLSRUSA-N    		 Oc1ccc(cc1)C(=C2CCC[CH](C2)c3ccccc3)c4cc
    c(O)cc4; c1ccc(cc1)C2CCCC(=C(c3ccc(cc3)O
    )c4ccc(cc4)O)C2; Oc1ccc(cc1)C(=C2CCC[C@H
    ](C2)c3ccccc3)c4ccc(O)cc4; Oc1ccc(cc1)/C
    (c2ccc(O)cc2)=C3/CC(CCC3)c4ccccc4; c1ccc
    (cc1)[C@@H]2CCCC(=C(c3ccc(cc3)O)c4ccc(cc
    4)O)C2    		 4,4'-{[(3R)-3-phenylcyclohexylidene]methanediyl}diphenol
    6817 5KC 1 C6 H12 N2 O5 InChI=1S/C6H12N2O5/c7-5(6
    (12)13)3(9)1-8-2-4(10)11/
    h3,5,8-9H,1-2,7H2,(H,10,1
    1)(H,12,13)/t3-,5-/m0/s1;
    ITNGKQLAUYSKRS-UCORVYFPSA-N    		 C([C@@H]([C@@H](C(=O)O)N)O)NCC(=O)O; N[C
    H]([CH](O)CNCC(O)=O)C(O)=O; N[C@@H]([C@@
    H](O)CNCC(O)=O)C(O)=O; C(C(C(C(=O)O)N)O)
    NCC(=O)O    		 (2S,3S)-2-azanyl-4-(2-hydroxy-2-oxoethylamino)-3-oxidanyl-butanoic acid
    6818 5KD
    ZINC000584904777    		 2 C26 H26 O3 InChI=1S/C26H26O3/c1-29-2
    5-15-9-18(10-16-25)21-3-2
    -4-22(17-21)26(19-5-11-23
    (27)12-6-19)20-7-13-24(28
    )14-8-20/h5-16,21,27-28H,
    2-4,17H2,1H3/t21-/m0/s1;
    GRAXEIZXWPNVOA-NRFANRHFSA-N    		 COc1ccc(cc1)[CH]2CCCC(C2)=C(c3ccc(O)cc3)
    c4ccc(O)cc4; COc1ccc(cc1)[C@H]2CCCC(=C(c
    3ccc(cc3)O)c4ccc(cc4)O)C2; COc1ccc(cc1)[
    C@H]2CCCC(C2)=C(c3ccc(O)cc3)c4ccc(O)cc4;
    Oc1ccc(cc1)\C(=C2/CC(CCC2)c3ccc(OC)cc3)
    c4ccc(cc4)O; COc1ccc(cc1)C2CCCC(=C(c3ccc
    (cc3)O)c4ccc(cc4)O)C2    		 4,4'-{[(3S)-3-(4-methoxyphenyl)cyclohexylidene]methanediyl}diphenol
    6819 5KE
    ZINC000584904802    		 2 C25 H24 O3 InChI=1S/C25H24O3/c26-22-
    10-4-17(5-11-22)20-2-1-3-
    21(16-20)25(18-6-12-23(27
    )13-7-18)19-8-14-24(28)15
    -9-19/h4-15,20,26-28H,1-3
    ,16H2/t20-/m0/s1;
    KKDNIKQNZPHESK-FQEVSTJZSA-N    		 c1cc(ccc1C2CCCC(=C(c3ccc(cc3)O)c4ccc(cc4
    )O)C2)O; Oc1ccc(cc1)[C@H]2CCCC(C2)=C(c3c
    cc(O)cc3)c4ccc(O)cc4; c1cc(ccc1[C@H]2CCC
    C(=C(c3ccc(cc3)O)c4ccc(cc4)O)C2)O; Oc1cc
    c(cc1)[CH]2CCCC(C2)=C(c3ccc(O)cc3)c4ccc(
    O)cc4; Oc1ccc(cc1)/C(c2ccc(O)cc2)=C4/CCC
    C(c3ccc(cc3)O)C4    		 4,4'-{[(3S)-3-(4-hydroxyphenyl)cyclohexylidene]methanediyl}diphenol
    6820 5KF
    ZINC000013685700    		 2 C21 H24 O3 InChI=1S/C21H24O3/c22-13-
    12-15-2-1-3-18(14-15)21(1
    6-4-8-19(23)9-5-16)17-6-1
    0-20(24)11-7-17/h4-11,15,
    22-24H,1-3,12-14H2/t15-/m
    1/s1;
    VAVQANAFORJBCW-OAHLLOKOSA-N    		 Oc1ccc(cc1)\C(=C2\CCCC(C2)CCO)c3ccc(cc3)
    O; OCC[CH]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(
    O)cc3; c1cc(ccc1C(=C2CCCC(C2)CCO)c3ccc(c
    c3)O)O; OCC[C@H]1CCCC(C1)=C(c2ccc(O)cc2)
    c3ccc(O)cc3; c1cc(ccc1C(=C2CCC[C@@H](C2)
    CCO)c3ccc(cc3)O)O    		 4,4'-{[(3S)-3-(2-hydroxyethyl)cyclohexylidene]methanediyl}diphenol
    6821 5KG
    CHEMBL205232
    ZINC000013685663    		 2 C21 H24 O3 InChI=1S/C21H24O3/c22-14-
    13-15-1-3-16(4-2-15)21(17
    -5-9-19(23)10-6-17)18-7-1
    1-20(24)12-8-18/h5-12,15,
    22-24H,1-4,13-14H2;
    YQPOGTYYEGSNFP-UHFFFAOYSA-N    		 OCC[CH]1CC[C](CC1)=[C](c2ccc(O)cc2)c3ccc
    (O)cc3; c1cc(ccc1C(=C2CCC(CC2)CCO)c3ccc(
    cc3)O)O; c1c(ccc(c1)O)/C(c2ccc(cc2)O)=C3
    \CCC(CC3)CCO    		 4,4'-{[4-(2-hydroxyethyl)cyclohexylidene]methanediyl}diphenol
    6822 5KH
    CHEMBL3809983
    ZINC000263620475    		 1 C25 H19 F3 N2 O3 InChI=1S/C25H19F3N2O3/c1-
    15-10-11-19(32)13-22(15)3
    0(24(33)17-6-5-7-18(12-17
    )25(26,27)28)23-14-29(16(
    2)31)21-9-4-3-8-20(21)23/
    h3-14,32H,1-2H3;
    GRQZQCNAGDASPY-UHFFFAOYSA-N    		 CC(=O)n1cc(N(C(=O)c2cccc(c2)C(F)(F)F)c3c
    c(O)ccc3C)c4ccccc14; c1cc(C(F)(F)F)cc(c1
    )C(N(c2cn(C(C)=O)c3c2cccc3)c4cc(ccc4C)O)
    =O; Cc1ccc(cc1N(c2cn(c3c2cccc3)C(=O)C)C(
    =O)c4cccc(c4)C(F)(F)F)O    		 N-(1-acetyl-1H-indol-3-yl)-N-(5-hydroxy-2-methylphenyl)-3-(trifluoromethyl)benzamide
    6823 5KI 1 C30 H37 Cl N2 O8 InChI=1S/C30H37ClN2O8/c1-
    16-9-8-10-22(37-6)20-14-2
    3(40-29(36)32-20)17(2)28-
    30(4,41-28)25(39-18(3)34)
    15-26(35)33(5)21-12-19(11
    -16)13-24(38-7)27(21)31/h
    8-10,12-14,17,22-23,25,28
    H,11,15H2,1-7H3,(H,32,36)
    /b10-8+,16-9+/t17-,22-,23
    +,25+,28+,30+/m1/s1;
    MVFCDTMJUYOERT-DQZPQSCGSA-N    		 C[C@@H]1[C@@H]2C=C([C@@H](/C=C/C=C(/Cc3c
    c(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H
    ]1O4)C)OC(=O)C)C)\C)OC)NC(=O)O2; CC1C2C=
    C(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(
    C4(C1O4)C)OC(=O)C)C)C)OC)NC(=O)O2; CC(=O
    )OC1CC(=O)N(C)c2cc(CC(C)=CC=CC(OC)C3=CC(
    OC(=O)N3)C(C)C3OC13C)cc(OC)c2Cl; CO[CH]1
    C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C
    H](OC(C)=O)[C]3(C)O[CH]3[CH](C)[CH]4OC(=
    O)NC1=C4; CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)
    c(Cl)c(c2)N(C)C(=O)C[C@H](OC(C)=O)[C@]3(
    C)O[C@H]3[C@H](C)[C@H]4OC(=O)NC1=C4    		 (1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18,21(25)-hexaen-6-yl acetate
    6824 5KJ
    ZINC000095920514    		 2 C7 H16 N4 O3 InChI=1S/C7H16N4O3/c1-11(
    7(9)10-14)4-2-3-5(8)6(12)
    13/h5,14H,2-4,8H2,1H3,(H2
    ,9,10)(H,12,13)/t5-/m0/s1;
    AUQNEMXAWPGGNP-YFKPBYRVSA-N    		 O=C(O)C(N)CCCN(C(=[N@H])NO)C; CN(CCC[C@H
    ](N)C(O)=O)C(=N)NO; CN(CCCC(C(=O)O)N)C(=
    N)NO; CN(CCC[CH](N)C(O)=O)C(=N)NO; [H]/N
    =C(\NO)/N(C)CCC[C@@H](C(=O)O)N    		 N~5~-(N-hydroxycarbamimidoyl)-N~5~-methyl-L-ornithine
    6825 5KK
    ZINC000019324948    		 1 C12 H30 N8 InChI=1S/C12H30N8/c1-2-14
    -8-20-11-17-5-3-15-9-19(7
    -13-1)10-16-4-6-18-12-20/
    h13-18H,1-12H2;
    UUGRFRITTVBJHJ-UHFFFAOYSA-N    		 C1CNCN2CNCCNCN(CN1)CNCCNC2; C1N2CNCCNCN(
    CNCCN1)CNCCNC2    		 1,3,6,8,10,13,16,19-octaazabicyclo[6.6.6]icosane
    6826 5KL
    CHEMBL3819619
    ZINC000000169464    		 4 C11 H13 N O2 InChI=1S/C11H13NO2/c1-12(
    2)8-7-11(14)9-5-3-4-6-10(
    9)13/h3-8,13H,1-2H3/b8-7+;
    SVBCOAAIOJDZNC-BQYQJAHWSA-N    		 CN(C)/C=C/C(=O)c1ccccc1O; CN(C)C=CC(=O)c
    1ccccc1O; CN(\C=C\C(=O)c1c(cccc1)O)C; CN
    (C)\C=C\C(=O)c1ccccc1O    		 (2E)-3-(dimethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one
    6827 5KM
    CHEMBL4860496    		 2 C17 H17 N O6 InChI=1S/C17H17NO6/c19-8-
    15-16(20)14(5-6-23-15)24-
    9-12-4-3-10-1-2-11(17(21)
    22)7-13(10)18-12/h1-7,14-
    16,19-20H,8-9H2,(H,21,22)
    /t14-,15-,16-/m1/s1;
    ZGVBVJVFIXTFPT-BZUAXINKSA-N    		 OC[CH]1OC=C[CH](OCc2ccc3ccc(cc3n2)C(O)=O
    )[CH]1O; c1cc(cc2c1ccc(n2)CO[C@@H]3C=CO[
    C@@H]([C@@H]3O)CO)C(=O)O; OC[C@H]1OC=C[C
    @@H](OCc2ccc3ccc(cc3n2)C(O)=O)[C@H]1O; c
    1cc(cc2c1ccc(n2)COC3C=COC(C3O)CO)C(=O)O    		 2-[[(2~{R},3~{R},4~{R})-2-(hydroxymethyl)-3-oxidanyl-3,4-dihydro-2~{H}-pyran-4-yl]oxymethyl]quinoline-7-carboxylic acid
    6828 5KN
    CHEMBL5185780
    ZINC000000300179    		 2 C14 H21 N3 O2 InChI=1S/C14H21N3O2/c15-1
    3-2-1-12(16-3-7-18-8-4-16
    )11-14(13)17-5-9-19-10-6-
    17/h1-2,11H,3-10,15H2;
    VEMKXLKXBFHADY-UHFFFAOYSA-N    		 c1cc(c(cc1N2CCOCC2)N3CCOCC3)N; c1c(N)c(c
    c(c1)N2CCOCC2)N3CCOCC3; Nc1ccc(cc1N2CCOC
    C2)N3CCOCC3    		 2,4-di(morpholin-4-yl)aniline
    6829 5KO
    ZINC000001683663    		 2 C4 H8 O2 InChI=1S/C4H8O2/c1-4(6)2-
    3-5/h3-4,6H,2H2,1H3/t4-/m
    1/s1;
    HSJKGGMUJITCBW-SCSAIBSYSA-N    		 CC(CC=O)O; C[C@H](CC=O)O; C[C@@H](O)CC=O
    ; C[CH](O)CC=O; O=CCC(C)O    		 (3R)-3-hydroxybutanal;
    Faropenem adduct
    6830 5KP
    ZINC000020563595    		 2 C24 H24 Cl N5 O2 InChI=1S/C24H24ClN5O2/c1-
    15-19(25)11-7-12-20(15)26
    -21(31)13-8-14-29-24(32)2
    3-22(16(2)27-29)17(3)30(2
    8-23)18-9-5-4-6-10-18/h4-
    7,9-12H,8,13-14H2,1-3H3,(
    H,26,31);
    HPMUIOXFVVIJSJ-UHFFFAOYSA-N    		 Cc1c(cccc1Cl)NC(=O)CCCN2C(=O)c3c(c(n(n3)
    c4ccccc4)C)C(=N2)C; CC1=NN(CCCC(=O)Nc2cc
    cc(Cl)c2C)C(=O)c3nn(c(C)c13)c4ccccc4; Cc
    1c(cccc1NC(=O)CCCN2C(=O)c3c(C(=N2)C)c(C)
    n(n3)c4ccccc4)Cl    		 N-(3-chloro-2-methylphenyl)-4-(3,4-dimethyl-7-oxo-2-phenyl-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)butanamide
    6831 5KQ
    ZINC000584904953    		 2 C13 H22 N2 O9 InChI=1S/C13H22N2O9/c1-5(
    16)14-4-8(19)10(20)11-9(1
    5-6(2)17)7(18)3-13(23,24-
    11)12(21)22/h7-11,18-20,2
    3H,3-4H2,1-2H3,(H,14,16)(
    H,15,17)(H,21,22)/t7-,8-,
    9+,10-,11+,13+/m0/s1;
    VOVFDZJABRGWTQ-IAGKUOAJSA-N    		 CC(=O)NC[C@@H]([C@@H]([C@H]1[C@@H]([C@H]
    (C[C@@](O1)(C(=O)O)O)O)NC(=O)C)O)O; CC(=
    O)NCC(C(C1C(C(CC(O1)(C(=O)O)O)O)NC(=O)C)
    O)O; CC(=O)NC[CH](O)[CH](O)[CH]1O[C](O)(
    C[CH](O)[CH]1NC(C)=O)C(O)=O; CC(=O)NC[C@
    H](O)[C@H](O)[C@@H]1O[C@](O)(C[C@H](O)[C
    @H]1NC(C)=O)C(O)=O; CC(=O)NC1C(OC(CC1O)(
    O)C(O)=O)C(O)C(CNC(=O)C)O    		 (6R)-5-acetamido-6-[(1S,2S)-3-acetamido-1,2-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranosonic acid;
    (6R)-5-(acetylamino)-6-[(1S,2S)-3-(acetylamino)-1,2-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranosonic acid;
    (6R)-5-acetamido-6-[(1S,2S)-3-acetamido-1,2-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulosonic acid;
    (6R)-5-acetamido-6-[(1S,2S)-3-acetamido-1,2-dihydroxypropyl]-3,5-dideoxy-L-threo-hex-2-ulosonic acid;
    (6R)-5-acetamido-6-[(1S,2S)-3-acetamido-1,2-dihydroxypropyl]-3,5-dideoxy-threo-hex-2-ulosonic acid
    6832 5KR
    CHEMBL1725519
    ZINC000003020578    		 1 C21 H17 Br N2 O5 S InChI=1S/C21H17BrN2O5S/c1
    -13-6-7-14(20(25)23-18-5-
    3-2-4-17(18)21(26)27)12-1
    9(13)30(28,29)24-16-10-8-
    15(22)9-11-16/h2-12,24H,1
    H3,(H,23,25)(H,26,27);
    UMIZGACLAWLSMJ-UHFFFAOYSA-N    		 Cc1ccc(cc1S(=O)(=O)Nc2ccc(cc2)Br)C(=O)Nc
    3ccccc3C(=O)O; Cc1ccc(cc1[S](=O)(=O)Nc2c
    cc(Br)cc2)C(=O)Nc3ccccc3C(O)=O; c1(cc(c(
    C)cc1)S(=O)(=O)Nc2ccc(cc2)Br)C(=O)Nc3c(c
    ccc3)C(O)=O    		 2-({3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl}amino)benzoic acid
    6833 5KS
    ZINC000584904812    		 1 C28 H30 F2 N6 O8 S InChI=1S/C28H30F2N6O8S/c2
    9-15-5-1-13(2-6-15)17-9-3
    5(33-31-17)21-23(39)19(11
    -37)43-27(25(21)41)45-28-
    26(42)22(24(40)20(12-38)4
    4-28)36-10-18(32-34-36)14
    -3-7-16(30)8-4-14/h1-10,1
    9-28,37-42H,11-12H2/t19-,
    20-,21+,22+,23+,24+,25-,2
    6-,27+,28+/m1/s1;
    MOGSKCDGWWHHND-MQFIMZJJSA-N    		 c1cc(ccc1c2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(
    C(O4)CO)O)n5cc(nn5)c6ccc(cc6)F)O)CO)O)F;
    OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H]
    (O)[C@@H]([C@H]2O)n3cc(nn3)c4ccc(F)cc4)[
    C@H](O)[C@H]([C@H]1O)n5cc(nn5)c6ccc(F)cc
    6; c1cc(ccc1c2cn(nn2)[C@H]3[C@H]([C@H](O
    [C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@H]
    ([C@H](O4)CO)O)n5cc(nn5)c6ccc(cc6)F)O)CO
    )O)F; OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O
    )[CH]([CH]2O)n3cc(nn3)c4ccc(F)cc4)[CH](O
    )[CH]([CH]1O)n5cc(nn5)c6ccc(F)cc6; C(C4C
    (O)C(C(O)C(SC1C(O)C(C(C(O1)CO)O)n3nnc(c2
    ccc(F)cc2)c3)O4)n5cc(nn5)c6ccc(F)cc6)O    		 3-deoxy-3-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside
    6834 5KT
    ZINC000584904834    		 3 C24 H28 N6 O8 S3 InChI=1S/C24H28N6O8S3/c31
    -7-15-19(33)17(29-5-13(25
    -27-29)11-1-3-39-9-11)21(
    35)23(37-15)41-24-22(36)1
    8(20(34)16(8-32)38-24)30-
    6-14(26-28-30)12-2-4-40-1
    0-12/h1-6,9-10,15-24,31-3
    6H,7-8H2/t15-,16-,17+,18+
    ,19+,20+,21-,22-,23+,24+/
    m1/s1;
    OYKAQKLJBYMZSV-VLLPDFJVSA-N    		 c1cscc1c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]
    ([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@H]([C@H
    ](O4)CO)O)n5cc(nn5)c6ccsc6)O)CO)O; c1csc
    c1c2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO
    )O)n5cc(nn5)c6ccsc6)O)CO)O; OC[CH]1O[CH]
    (S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(
    nn3)c4cscc4)[CH](O)[CH]([CH]1O)n5cc(nn5)
    c6cscc6; C(C4C(O)C(C(O)C(SC1C(O)C(C(C(O1
    )CO)O)n2cc(nn2)c3ccsc3)O4)n5cc(nn5)c6csc
    c6)O; OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)
    [C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cscc4)
    [C@H](O)[C@H]([C@H]1O)n5cc(nn5)c6cscc6    		 3-deoxy-3-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-1-thio-3-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranoside
    6835 5KU 0 C18 H31 N5 O10 InChI=1S/C18H31N5O10/c1-9
    (25)22-13-10(23-17(19)20)
    7-12(16(27)28)32-15(13)14
    (11(26)8-24)33-18(29)21-3
    -4-31-6-5-30-2/h7,10-11,1
    3-15,24,26H,3-6,8H2,1-2H3
    ,(H,21,29)(H,22,25)(H,27,
    28)(H4,19,20,23)/t10-,11+
    ,13+,14-,15-/m1/s1;
    BQFYPGHOUKTECI-ZVJHWVFESA-N    		 CC(=O)NC1C(C=C(OC1C(C(CO)O)OC(=O)NCCOCCO
    C)C(=O)O)N=C(N)N; CC(=O)N[C@H]1[C@@H](C=
    C(O[C@H]1[C@@H]([C@H](CO)O)OC(=O)NCCOCCO
    C)C(=O)O)N=C(N)N; COCCOCCNC(=O)O[CH]([CH
    ](O)CO)[CH]1OC(=C[CH](N=C(N)N)[CH]1NC(C)
    =O)C(O)=O; COCCOCCNC(=O)OC(C1C(C(\N=C(\N
    )N)C=C(O1)C(O)=O)NC(=O)C)C(CO)O; COCCOCC
    NC(=O)O[C@H]([C@@H](O)CO)[C@@H]1OC(=C[C@
    @H](N=C(N)N)[C@@H]1NC(C)=O)C(O)=O    		 (6R)-5-(acetylamino)-2,6-anhydro-3,4,5-trideoxy-4-[(diaminomethylidene)amino]-6-[(11R,12S)-12,13-dihydroxy-9-oxo-2,5,10-trioxa-8-azatridecan-11-yl]-D-threo-hex-2-enonic acid
    6836 5KV 1 C6 H13 N O11 S2 InChI=1S/C6H13NO11S2/c8-4
    -2(1-17-20(14,15)16)18-6(
    10)3(5(4)9)7-19(11,12)13/
    h2-10H,1H2,(H,11,12,13)(H
    ,14,15,16)/t2-,3-,4-,5-,6
    -/m1/s1;
    DQTRACMFIGDHSN-QZABAPFNSA-N    		 OC1C(C(C(OC1COS(=O)(O)=O)O)NS(O)(=O)=O)O
    ; C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)
    O)NS(=O)(=O)O)O)O)OS(=O)(=O)O; O[CH]1O[C
    H](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1N[S
    ](O)(=O)=O; O[C@@H]1O[C@H](CO[S](O)(=O)=
    O)[C@@H](O)[C@H](O)[C@H]1N[S](O)(=O)=O;
    C(C1C(C(C(C(O1)O)NS(=O)(=O)O)O)O)OS(=O)(
    =O)O    		 2-deoxy-6-O-sulfo-2-(sulfoamino)-beta-D-glucopyranose;
    6-O-sulfo-N-sulfo-beta-D-glucosamine;
    2-deoxy-6-O-sulfo-2-(sulfoamino)-beta-D-glucose;
    2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucose;
    2-deoxy-6-O-sulfo-2-(sulfoamino)-glucose
    6837 5KW
    CHEMBL3883823
    ZINC000584904819    		 1 C23 H24 Cl2 N6 O2 InChI=1S/C23H24Cl2N6O2/c1
    -30-10-12-31(13-11-30)17-
    8-6-16(7-9-17)27-23-26-15
    -18(25)22(29-23)33-20-5-3
    -2-4-19(20)28-21(32)14-24
    /h2-9,15H,10-14H2,1H3,(H,
    28,32)(H,26,27,29);
    NQUKOQARFOAHTI-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Oc4ccccc4NC
    (=O)CCl)n3)cc2; CN1CCN(CC1)c2ccc(cc2)Nc4
    ncc(Cl)c(Oc3ccccc3NC(CCl)=O)n4; CN1CCN(C
    C1)c2ccc(cc2)Nc3ncc(c(n3)Oc4ccccc4NC(=O)
    CCl)Cl    		 2-chloro-N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}acetamide
    6838 5KX
    CHEMBL64560
    ZINC000002577855    		 1 C3 H3 Cl N2 InChI=1S/C3H3ClN2/c4-3-5-
    1-2-6-3/h1-2H,(H,5,6);
    OCVXSFKKWXMYPF-UHFFFAOYSA-N    		 c1cnc([nH]1)Cl; Clc1nccn1; Clc1[nH]ccn1 2-chloro-1H-imidazole
    6839 5KY
    ZINC000584904809    		 1 C16 H14 F3 N3 O3 InChI=1S/C16H14F3N3O3/c1-
    8-2-4-10(14(23)24)13(6-8)
    22-15(25)21-12-5-3-9(7-11
    (12)20)16(17,18)19/h2-7H,
    20H2,1H3,(H,23,24)(H2,21,
    22,25);
    MGEJAPSNKAYTQE-UHFFFAOYSA-N    		 Cc1ccc(c(c1)NC(=O)Nc2ccc(cc2N)C(F)(F)F)C
    (=O)O; c1(c(cc(cc1)C)NC(=O)Nc2ccc(C(F)(F
    )F)cc2N)C(O)=O; Cc1ccc(C(O)=O)c(NC(=O)Nc
    2ccc(cc2N)C(F)(F)F)c1    		 2-({[2-amino-4-(trifluoromethyl)phenyl]carbamoyl}amino)-4-methylbenzoic acid;
    BF174
    6840 5KZ
    ZINC000263620335    		 1 C19 H32 N2 O14 S2 InChI=1S/C19H32N2O14S2/c1
    -11(22)30-10-15-16(32-12(
    2)23)17(33-13(3)24)18(34-
    14(4)25)19(35-15)36(26,27
    )21-8-6-5-7-9-31-37(20,28
    )29/h15-19,21H,5-10H2,1-4
    H3,(H2,20,28,29)/t15-,16-
    ,17-,18-,19+/m1/s1;
    CXIJBWKOZIQDPV-NNIGNNQHSA-N    		 CC(=O)OC[C@@H]1[C@H]([C@H]([C@H]([C@@H](
    O1)S(=O)(=O)NCCCCCOS(=O)(=O)N)OC(=O)C)OC
    (=O)C)OC(=O)C; CC(=O)OCC1C(C(C(C(O1)S(=O
    )(=O)NCCCCCOS(=O)(=O)N)OC(=O)C)OC(=O)C)O
    C(=O)C; CC(=O)OC[CH]1O[CH]([CH](OC(C)=O)
    [CH](OC(C)=O)[CH]1OC(C)=O)[S](=O)(=O)NCC
    CCCO[S](N)(=O)=O; CC(=O)OC[C@H]1O[C@H]([
    C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=
    O)[S](=O)(=O)NCCCCCO[S](N)(=O)=O; C1(OC(
    C(C(C1OC(C)=O)OC(=O)C)OC(=O)C)COC(=O)C)S
    (=O)(=O)NCCCCCOS(=O)(=O)N    		 (1S)-2,3,4,6-tetra-O-acetyl-1,5-anhydro-1-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-D-allitol
    6841 5L0
    CHEMBL3740819
    ZINC000263620687    		 2 C21 H20 N4 O2 InChI=1S/C21H20N4O2/c1-15
    (26)19-14-17(18-3-2-4-21-
    22-6-8-25(18)21)20-13-16(
    5-7-24(19)20)23-9-11-27-1
    2-10-23/h2-8,13-14H,9-12H
    2,1H3;
    LBUBPCSKFDKKFO-UHFFFAOYSA-N    		 C1COCCN1c2ccn3c(c2)c(cc3C(=O)C)c5n4ccnc4
    ccc5; CC(=O)c1cc(c2n1ccc(c2)N3CCOCC3)c4c
    ccc5n4ccn5; CC(=O)c1cc(c2cccc3nccn23)c4c
    c(ccn14)N5CCOCC5    		 1-[1-(imidazo[1,2-a]pyridin-5-yl)-7-(morpholin-4-yl)indolizin-3-yl]ethanone
    6842 5L1 0 C29 H24 F2 N7 Pt InChI=1S/C11H6F2N.2C9H9N3
    .Pt/c12-8-4-5-9(10(13)7-8
    )11-3-1-2-6-14-11;2*1-11-
    6-7-12(8-11)9-4-2-3-5-10-
    9;/h1-4,6-7H;2*2-7H,1H3;;
    DJBNBBNLCQGCGN-UHFFFAOYSA-N    		 C[N]1=C(N(C=C1)c2ccccn2)[Pt]3(c4cc(cc(c4
    C5=[N]3C=CC=C5)F)F)C6=[N](C=CN6C)c7ccccn
    7; Cn1cc[n](c2ccccn2)c1[Pt](c3cc(F)cc(F)
    c3c4ccccn4)c5n(cc[n]5C)c6ccccn6    		 11,13-bis(fluoranyl)-8-(1-methyl-3-pyridin-2-yl-imidazol-2-yl)-8-(1-methyl-3-pyridin-2-yl-imidazol-2-yl)-7$l^{4}-aza-8$l^{4}-platinatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaene
    6843 5L2
    ZINC000263620474    		 1 C14 H24 N2 O13 S2 InChI=1S/C14H24N2O13S2/c1
    -6(17)27-5-9-10(18)11(19)
    12(20)14(28-9)30(22,23)16
    -4-7(29-31(15,24)25)3-8(1
    6)13(21)26-2/h7-12,14,18-
    20H,3-5H2,1-2H3,(H2,15,24
    ,25)/t7-,8+,9+,10-,11-,12
    -,14+/m1/s1;
    GRPKARGAWXJOSH-DASVEIIPSA-N    		 CC(=O)OC[C@H]1[C@H]([C@H]([C@H]([C@@H](O
    1)S(=O)(=O)N2C[C@@H](C[C@H]2C(=O)OC)OS(=
    O)(=O)N)O)O)O; COC(=O)[C@@H]1C[C@H](CN1[
    S](=O)(=O)[C@@H]2O[C@@H](COC(C)=O)[C@@H]
    (O)[C@@H](O)[C@H]2O)O[S](N)(=O)=O; COC(=
    O)[CH]1C[CH](CN1[S](=O)(=O)[CH]2O[CH](CO
    C(C)=O)[CH](O)[CH](O)[CH]2O)O[S](N)(=O)=
    O; CC(=O)OCC1C(C(C(C(O1)S(=O)(=O)N2CC(CC
    2C(=O)OC)OS(=O)(=O)N)O)O)O; C1(C(C(C(C(C
    OC(=O)C)O1)O)O)O)S(=O)(=O)N2CC(OS(=O)(=O
    )N)CC2C(=O)OC    		 methyl (2S,4R)-1-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfonyl-4-sulfamoyloxy-pyrrolidine-2-carb oxylate
    6844 5L3
    ZINC000263621317    		 1 C13 H24 N2 O11 S2 InChI=1S/C13H24N2O11S2/c1
    -7(17)24-12-11(19)10(18)9
    (6-16)25-13(12)27(20,21)1
    5-4-2-8(3-5-15)26-28(14,2
    2)23/h8-13,16,18-19H,2-6H
    2,1H3,(H2,14,22,23)/t9-,1
    0+,11-,12-,13-/m1/s1;
    YXPKUHUEEVWRKJ-NZEXEKPDSA-N    		 C1(C(OC(C)=O)C(O)C(C(CO)O1)O)S(=O)(=O)N2
    CCC(CC2)OS(=O)(=O)N; CC(=O)OC1C(C(C(OC1S
    (=O)(=O)N2CCC(CC2)OS(=O)(=O)N)CO)O)O; CC
    (=O)O[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1[S
    ](=O)(=O)N2CC[CH](CC2)O[S](N)(=O)=O; CC(
    =O)O[C@@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[
    C@@H]1[S](=O)(=O)N2CC[C@@H](CC2)O[S](N)(
    =O)=O; CC(=O)O[C@@H]1[C@@H]([C@H]([C@H](
    O[C@@H]1S(=O)(=O)N2CCC(CC2)OS(=O)(=O)N)C
    O)O)O    		 (6R)-5-O-acetyl-2,6-anhydro-6-{[4-(sulfamoyloxy)piperidin-1-yl]sulfonyl}-L-glucitol
    6845 5L4
    ZINC000584904935    		 3 C22 H24 N6 O3 InChI=1S/C22H24N6O3/c23-2
    1-20(26-17(14-25-21)16-3-
    1-15(2-4-16)6-10-29)22(30
    )27-18-13-24-7-5-19(18)28
    -8-11-31-12-9-28/h1-5,7,1
    3-14,29H,6,8-12H2,(H2,23,
    25)(H,27,30);
    UEECNVFACUZGKV-UHFFFAOYSA-N    		 c1cc(ccc1CCO)c2cnc(c(n2)C(=O)Nc3cnccc3N4
    CCOCC4)N; Nc1ncc(nc1C(=O)Nc2cnccc2N3CCOC
    C3)c4ccc(CCO)cc4    		 3-amino-6-[4-(2-hydroxyethyl)phenyl]-N-[4-(morpholin-4-yl)pyridin-3-yl]pyrazine-2-carboxamide
    6846 5L5 1 C35 H43 Cl N2 O8 InChI=1S/C35H43ClN2O8/c1-
    8-9-10-11-15-31(40)45-29-
    20-30(39)38(5)25-17-23(18
    -28(43-7)32(25)36)16-21(2
    )13-12-14-26(42-6)24-19-2
    7(44-34(41)37-24)22(3)33-
    35(29,4)46-33/h1,12-14,17
    -18,22,26-27,29,33H,9-11,
    15-16,19-20H2,2-7H3/b14-1
    2+,21-13+/t22-,26-,27+,29
    +,33+,35+/m1/s1;
    CKZKHMVTTDYJIC-QMHWAGHOSA-N    		 CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)
    N(C)C(=O)C[C@H](OC(=O)CCCCC#C)[C@]3(C)O[
    C@H]3[C@H](C)[C@@H]4CC1=NC(=O)O4; C#CCCC
    CC(=O)OC1CC(=O)N(C)c2cc(CC(C)=CC=CC(OC)C
    =3CC(OC(=O)N=3)C(C)C3OC13C)cc(OC)c2Cl; C
    C1C2CC(=NC(=O)O2)C(C=CC=C(Cc3cc(c(c(c3)O
    C)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)CCCCC#C)C
    )C)OC; C[C@@H]1[C@@H]2CC(=NC(=O)O2)[C@@H
    ](/C=C/C=C(/Cc3cc(c(c(c3)OC)Cl)N(C(=O)C[
    C@@H]([C@]4([C@H]1O4)C)OC(=O)CCCCC#C)C)\
    C)OC; CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2
    )N(C)C(=O)C[CH](OC(=O)CCCCC#C)[C]3(C)O[C
    H]3[CH](C)[CH]4CC1=NC(=O)O4    		 (1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18,21-hexaen-6-yl hept-6-ynoate
    6847 5L6
    CHEMBL3901808
    ZINC000263620427    		 2 C17 H25 N3 O InChI=1S/C17H25N3O/c1-13(
    2)21-16-6-4-14(5-7-16)17-
    11-19-10-15(17)12-20(3)9-
    8-18/h4-7,10-11,13,19H,8-
    9,12,18H2,1-3H3;
    FMTVWAGUJRUAKE-UHFFFAOYSA-N    		 CC(C)Oc1ccc(cc1)c2c[nH]cc2CN(C)CCN; c1cc
    (ccc1OC(C)C)c2c(cnc2)CN(CCN)C    		 N-methyl-N-({4-[4-(propan-2-yloxy)phenyl]-1H-pyrrol-3-yl}methyl)ethane-1,2-diamine
    6848 5L7
    ZINC000584904843    		 2 C19 H21 N3 O2 InChI=1S/C19H21N3O2/c1-13
    (2)22-16(9-11-21-22)19-15
    (6-5-10-20-19)12-24-18-8-
    4-7-17(23)14(18)3/h4-11,1
    3,23H,12H2,1-3H3;
    PHGVAPZBZABAJF-UHFFFAOYSA-N    		 Cc1c(cccc1OCc2cccnc2c3ccnn3C(C)C)O; CC(C
    )n1nccc1c2ncccc2COc3cccc(O)c3C; c1(cccc(
    c1C)O)OCc2cccnc2c3n(ncc3)C(C)C    		 2-methyl-3-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)phenol
    6849 5L8 1 C14 H15 Cl2 N3 O InChI=1S/C14H15Cl2N3O/c15
    -12-4-2-1-3-11(12)7-14(20
    ,13(16)5-6-13)8-19-10-17-
    9-18-19/h1-4,9-10,20H,5-8
    H2/t14-/m1/s1;
    HHUQPWODPBDTLI-CQSZACIVSA-N    		 c1ccc(c(c1)C[C@@](Cn2cncn2)(C3(CC3)Cl)O)
    Cl; O[C](Cn1cncn1)(Cc2ccccc2Cl)C3(Cl)CC3
    ; c1ccc(c(c1)CC(Cn2cncn2)(C3(CC3)Cl)O)Cl
    ; O[C@@](Cn1cncn1)(Cc2ccccc2Cl)C3(Cl)CC3    		 (2~{R})-2-(1-chloranylcyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol;
    R-desthio-prothioconazole
    6850 5L9 1 C14 H15 Cl2 N3 O InChI=1S/C14H15Cl2N3O/c15
    -12-4-2-1-3-11(12)7-14(20
    ,13(16)5-6-13)8-19-10-17-
    9-18-19/h1-4,9-10,20H,5-8
    H2/t14-/m0/s1;
    HHUQPWODPBDTLI-AWEZNQCLSA-N    		 O[C@](Cn1cncn1)(Cc2ccccc2Cl)C3(Cl)CC3; c
    1ccc(c(c1)C[C@](Cn2cncn2)(C3(CC3)Cl)O)Cl
    ; O[C](Cn1cncn1)(Cc2ccccc2Cl)C3(Cl)CC3;
    c1ccc(c(c1)CC(Cn2cncn2)(C3(CC3)Cl)O)Cl    		 (2~{S})-2-(1-chloranylcyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol;
    S-desthio-prothioconazole
    6851 5LA
    ZINC000038866729    		 1 C7 H4 Cl N O2 S InChI=1S/C7H4ClNO2S/c8-5-
    2-3-1-4(7(10)11)9-6(3)12-
    5/h1-2,9H,(H,10,11);
    SOGNHUJSAKAIRG-UHFFFAOYSA-N    		 c1c2cc(sc2[nH]c1C(=O)O)Cl; OC(=O)c1[nH]c
    2sc(Cl)cc2c1    		 2-chloranyl-6~{H}-thieno[2,3-b]pyrrole-5-carboxylic acid
    6852 5LB 0 C7 H13 N5 O2 InChI=1S/C7H13N5O2/c8-1-2
    -12-4-5(10-11-12)3-6(9)7(
    13)14/h4,6H,1-3,8-9H2,(H,
    13,14)/t6-/m0/s1;
    CDWRPPPJESVLJS-LURJTMIESA-N    		 c1c(nnn1CCN)CC(C(=O)O)N; c1c(nnn1CCN)C[C
    @@H](C(=O)O)N; NCCn1cc(C[CH](N)C(O)=O)nn
    1; NCCn1cc(C[C@H](N)C(O)=O)nn1    		 (2~{S})-2-azanyl-3-[1-(2-azanylethyl)-1,2,3-triazol-4-yl]propanoic acid
    6853 5LC
    CHEMBL494328
    ZINC000040431154    		 8 C19 H22 N2 O6 InChI=1S/C19H22N2O6/c22-1
    4-8-4-6-12(16(14)24)18(26
    )20-10-2-1-3-11-21-19(27)
    13-7-5-9-15(23)17(13)25/h
    4-9,22-25H,1-3,10-11H2,(H
    ,20,26)(H,21,27);
    BRWLZTCRFJVZDD-UHFFFAOYSA-N    		 O=C(c1cccc(O)c1O)NCCCCCNC(=O)c2cccc(O)c2
    O; c1cc(c(c(c1)O)O)C(=O)NCCCCCNC(=O)c2cc
    cc(c2O)O; Oc1cccc(C(=O)NCCCCCNC(=O)c2ccc
    c(O)c2O)c1O    		 N,N'-pentane-1,5-diylbis(2,3-dihydroxybenzamide)
    6854 5LD 160 C5 H10 N3 O4 P InChI=1S/C5H10N3O4P/c9-5(
    2-13(10,11)12)1-8-4-6-3-7
    -8/h3-5,9H,1-2H2,(H2,10,1
    1,12)/t5-/m1/s1;
    ZXKJPBBOMRHTCH-RXMQYKEDSA-N    		 O[C@H](Cn1cncn1)C[P](O)(O)=O; c1ncn(n1)C
    C(CP(=O)(O)O)O; O[CH](Cn1cncn1)C[P](O)(O
    )=O; OP(O)(CC(O)Cn1ncnc1)=O; c1ncn(n1)C[
    C@H](CP(=O)(O)O)O    		 [(2R)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]phosphonic acid;
    (R)-C348
    6855 5LE 0 C8 H15 N5 O2 InChI=1S/C8H15N5O2/c9-2-1
    -3-13-5-6(11-12-13)4-7(10
    )8(14)15/h5,7H,1-4,9-10H2
    ,(H,14,15)/t7-/m0/s1;
    KITLWZLAKBJSKP-ZETCQYMHSA-N    		 NCCCn1cc(C[C@H](N)C(O)=O)nn1; c1c(nnn1CC
    CN)C[C@@H](C(=O)O)N; NCCCn1cc(C[CH](N)C(
    O)=O)nn1; c1c(nnn1CCCN)CC(C(=O)O)N    		 (2~{S})-2-azanyl-3-[1-(3-azanylpropyl)-1,2,3-triazol-4-yl]propanoic acid
    6856 5LF
    ZINC000584904804    		 0 C11 H21 N5 O2 InChI=1S/C11H21N5O2/c12-5
    -3-1-2-4-6-16-8-9(14-15-1
    6)7-10(13)11(17)18/h8,10H
    ,1-7,12-13H2,(H,17,18)/t1
    0-/m0/s1;
    KOUNDXGKKSOPJO-JTQLQIEISA-N    		 c1c(nnn1CCCCCCN)CC(C(=O)O)N; c1c(nnn1CCC
    CCCN)C[C@@H](C(=O)O)N; NCCCCCCn1cc(C[CH]
    (N)C(O)=O)nn1; NCCCCCCn1cc(C[C@H](N)C(O)
    =O)nn1    		 (2~{S})-2-azanyl-3-[1-(6-azanylhexyl)-1,2,3-triazol-4-yl]propanoic acid
    6857 5LG
    ZINC000584904903    		 1 C26 H37 N7 O6 InChI=1S/C26H37N7O6/c1-17
    (2)12-21-24(36)28-19(15-3
    4)8-9-23(35)27-10-11-33-1
    4-20(31-32-33)13-22(25(37
    )29-21)30-26(38)39-16-18-
    6-4-3-5-7-18/h3-7,14,17,1
    9,21-22,34H,8-13,15-16H2,
    1-2H3,(H,27,35)(H,28,36)(
    H,29,37)(H,30,38)/t19-,21
    -,22-/m0/s1;
    SZXOIWBJCNDQNX-BVSLBCMMSA-N    		 CC(C)CC1C(=O)NC(CCC(=O)NCCn2cc(nn2)CC(C(
    =O)N1)NC(=O)OCc3ccccc3)CO; CC(C)C[CH]1NC
    (=O)[CH](Cc2cn(CCNC(=O)CC[CH](CO)NC1=O)n
    n2)NC(=O)OCc3ccccc3; CC(C)C[C@H]1C(=O)N[
    C@@H](CCC(=O)NCCn2cc(nn2)C[C@@H](C(=O)N1
    )NC(=O)OCc3ccccc3)CO; CC(C)C[C@@H]1NC(=O
    )[C@H](Cc2cn(CCNC(=O)CC[C@@H](CO)NC1=O)n
    n2)NC(=O)OCc3ccccc3    		 (phenylmethyl) ~{N}-[(8~{S},11~{S},14~{S})-8-(hydroxymethyl)-11-(2-methylpropyl)-5,10,13-tris(oxidanylidene)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate
    6858 5LH
    ZINC000205486768    		 3 C27 H39 N7 O6 InChI=1S/C27H39N7O6/c1-18
    (2)13-22-25(37)29-20(16-3
    5)9-10-24(36)28-11-6-12-3
    4-15-21(32-33-34)14-23(26
    (38)30-22)31-27(39)40-17-
    19-7-4-3-5-8-19/h3-5,7-8,
    15,18,20,22-23,35H,6,9-14
    ,16-17H2,1-2H3,(H,28,36)(
    H,29,37)(H,30,38)(H,31,39
    )/t20-,22-,23-/m0/s1;
    SAMHMGNFOZHCAI-PMVMPFDFSA-N    		 CC(C)C[C@H]1C(=O)N[C@@H](CCC(=O)NCCCn2cc
    (nn2)C[C@@H](C(=O)N1)NC(=O)OCc3ccccc3)CO
    ; CC(C)C[CH]1NC(=O)[CH](Cc2cn(CCCNC(=O)C
    C[CH](CO)NC1=O)nn2)NC(=O)OCc3ccccc3; CC(
    C)CC1C(=O)NC(CCC(=O)NCCCn2cc(nn2)CC(C(=O
    )N1)NC(=O)OCc3ccccc3)CO; CC(C)C[C@@H]1NC
    (=O)[C@H](Cc2cn(CCCNC(=O)CC[C@@H](CO)NC1
    =O)nn2)NC(=O)OCc3ccccc3    		 (phenylmethyl) ~{N}-[(9~{S},12~{S},15~{S})-9-(hydroxymethyl)-12-(2-methylpropyl)-6,11,14-tris(oxidanylidene)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate
    6859 5LI
    ZINC000003818099    		 1 C10 H10 Cl2 N2 O3 InChI=1S/C10H10Cl2N2O3/c1
    1-8-3-1-2-7(9(8)12)10(16)
    13-4-5-14(17)6-15/h1-3,6,
    17H,4-5H2,(H,13,16);
    QOBOQKAHMKWYEE-UHFFFAOYSA-N    		 Clc1c(C(=O)NCCN(O)C=O)cccc1Cl; ON(CCNC(=
    O)c1cccc(Cl)c1Cl)C=O; c1cc(c(c(c1)Cl)Cl)
    C(=O)NCCN(C=O)O    		 2,3-dichloro-N-{2-[formyl(hydroxy)amino]ethyl}benzamide
    6860 5LJ
    ZINC000584904788    		 1 C33 H49 N7 O6 InChI=1S/C33H49N7O6/c41-2
    2-26-15-16-30(42)34-17-9-
    1-2-10-18-40-21-27(38-39-
    40)20-29(37-33(45)46-23-2
    5-13-7-4-8-14-25)32(44)36
    -28(31(43)35-26)19-24-11-
    5-3-6-12-24/h4,7-8,13-14,
    21,24,26,28-29,41H,1-3,5-
    6,9-12,15-20,22-23H2,(H,3
    4,42)(H,35,43)(H,36,44)(H
    ,37,45)/t26-,28-,29-/m0/s
    1;
    ITOVOSDUKDWVAY-ZXRKZBAXSA-N    		 OC[CH]1CCC(=O)NCCCCCCn2cc(C[CH](NC(=O)OC
    c3ccccc3)C(=O)N[CH](CC4CCCCC4)C(=O)N1)nn
    2; c1ccc(cc1)COC(=O)NC2Cc3cn(nn3)CCCCCCN
    C(=O)CCC(NC(=O)C(NC2=O)CC4CCCCC4)CO; c1c
    cc(cc1)COC(=O)N[C@H]2Cc3cn(nn3)CCCCCCNC(
    =O)CC[C@H](NC(=O)[C@@H](NC2=O)CC4CCCCC4)
    CO; OC[C@@H]1CCC(=O)NCCCCCCn2cc(C[C@H](N
    C(=O)OCc3ccccc3)C(=O)N[C@@H](CC4CCCCC4)C
    (=O)N1)nn2    		 (phenylmethyl) ~{N}-[(12~{S},15~{S},18~{S})-15-(cyclohexylmethyl)-12-(hydroxymethyl)-9,14,17-tris(oxidanylidene)-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate
    6861 5LK
    ZINC000058660822    		 1 C23 H26 N6 O InChI=1S/C23H26N6O/c1-27-
    9-11-28(12-10-27)18-4-2-3
    -17(13-18)21-15-26-29-22(
    24)20(14-25-23(21)29)16-5
    -7-19(30)8-6-16/h2-8,13-1
    5,20,22,30H,9-12,24H2,1H3
    /t20-,22+/m0/s1;
    KIMZUJNGIVVWNZ-RBBKRZOGSA-N    		 CN1CCN(CC1)c2cccc(c2)c3cnn4[CH](N)[CH](C
    =Nc34)c5ccc(O)cc5; CN1CCN(CC1)c2cccc(c2)
    c3cnn4c3N=CC(C4N)c5ccc(cc5)O; CN1CCN(CC1
    )c2cccc(c2)c3cnn4[C@@H](N)[C@@H](C=Nc34)
    c5ccc(O)cc5; CN1CCN(CC1)c2cccc(c2)c3cnn4
    c3N=C[C@H](C4N)c5ccc(cc5)O; N2=CC(c1ccc(
    O)cc1)C(N)n3ncc(c23)c5cccc(N4CCN(C)CC4)c
    5    		 4-{(6R,7R)-7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl}phenol
    6862 5LL
    ZINC000008994583    		 2 C11 H8 N2 O4 InChI=1S/C11H8N2O4/c14-9-
    8(10(15)13-11(16)12-9)5-1
    -3-7-4-2-6-17-7/h1-6H,(H2
    ,12,13,14,15,16)/b3-1+;
    PRGJOMANJQAXIH-HNQUOIGGSA-N    		 c1cc(oc1)C=CC=C2C(=O)NC(=O)NC2=O; c1cc(o
    c1)/C=C/C=C2C(=O)NC(=O)NC2=O; O=C1NC(=O)
    C(=CC=Cc2occc2)C(=O)N1; O=C1NC(=O)C(=C/C
    =C/c2occc2)C(=O)N1    		 5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
    6863 5LM
    ZINC000000435137    		 2 C11 H8 N2 O3 S InChI=1S/C11H8N2O3S/c14-9
    -8(10(15)13-11(16)12-9)5-
    1-3-7-4-2-6-17-7/h1-6H,(H
    2,12,13,14,15,16)/b3-1+;
    XVDGTYMDHFXORY-HNQUOIGGSA-N    		 O=C1NC(=O)C(=CC=Cc2sccc2)C(=O)N1; O=C1NC
    (=O)C(=C/C=C/c2sccc2)C(=O)N1; c1cc(sc1)C
    =CC=C2C(=O)NC(=O)NC2=O; c1cc(sc1)/C=C/C=
    C2C(=O)NC(=O)NC2=O    		 5-[(E)-3-thiophen-2-ylprop-2-enylidene]-1,3-diazinane-2,4,6-trione
    6864 5LN 1 C2 H8 Cl O4 Ru InChI=1S/2CH3O.ClH.2H2O.R
    u/c2*1-2;;;;/h2*2H,1H2;1H
    ;2*1H2;/q;;;;;+3/p-3;
    KMSYBSCWEKUGEO-UHFFFAOYSA-K    		 C(O)[Ru](CO)(O)(O)Cl; OC[Ru](O)(O)(Cl)CO chloranyl-bis(hydroxymethyl)-bis(oxidanyl)ruthenium;
    Ru(CO)2Cl(OH2)2
    6865 5LO
    CHEMBL3781132
    ZINC000584904846    		 1 C26 H30 O3 InChI=1S/C26H30O3/c1-24(2
    )12-13-25(3,4)19-15-21-20
    (14-18(19)24)26(11-5-6-22
    (26)29-21)17-9-7-16(8-10-
    17)23(27)28/h7-10,14-15,2
    2H,5-6,11-13H2,1-4H3,(H,2
    7,28)/t22-,26+/m1/s1;
    PLLRIXHLFVZTMU-GJZUVCINSA-N    		 CC1(CCC(c2c1cc3c(c2)OC4C3(CCC4)c5ccc(cc5
    )C(=O)O)(C)C)C; CC1(C)CCC(C)(C)c2cc3c(O[
    C@@H]4CCC[C@]34c5ccc(cc5)C(O)=O)cc12; CC
    1(CCC(c2c1cc3c(c2)O[C@H]4[C@@]3(CCC4)c5c
    cc(cc5)C(=O)O)(C)C)C; CC1(C)CCC(C)(C)c2c
    c3c(O[CH]4CCC[C]34c5ccc(cc5)C(O)=O)cc12    		 4-[(11S,15R)-4,4,7,7-Tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8-trien-11-yl]benzoic acid
    6866 5LP
    ZINC000584904830    		 1 C15 H14 Cl N3 O3 InChI=1S/C15H14ClN3O3/c1-
    8-2-4-10(14(20)21)13(6-8)
    19-15(22)18-12-5-3-9(16)7
    -11(12)17/h2-7H,17H2,1H3,
    (H,20,21)(H2,18,19,22);
    OVROHYZIQZOIGO-UHFFFAOYSA-N    		 Cc1ccc(c(c1)NC(=O)Nc2ccc(cc2N)Cl)C(=O)O;
    Cc1ccc(C(O)=O)c(NC(=O)Nc2ccc(Cl)cc2N)c1    		 2-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]-4-methyl-benzoic acid
    6867 5LQ
    ZINC000020901037    		 1 C17 H22 Cl N3 O3 S InChI=1S/C17H22ClN3O3S/c1
    -13-16(14-4-2-5-15(18)12-
    14)25(22,23)20-17(13)19-6
    -3-7-21-8-10-24-11-9-21/h
    2,4-5,12H,3,6-11H2,1H3,(H
    ,19,20);
    JWMPLVBGKAZGQA-UHFFFAOYSA-N    		 CC1=C(c2cccc(Cl)c2)[S](=O)(=O)N=C1NCCCN3
    CCOCC3; CC1=C(S(=O)(=O)N=C1NCCCN2CCOCC2)
    c3cccc(c3)Cl    		 5-(3-chlorophenyl)-4-methyl-~{N}-(3-morpholin-4-ylpropyl)-1,1-bis(oxidanylidene)-1,2-thiazol-3-amine
    6868 5LR
    ZINC000015672061    		 1 C22 H24 Cl N3 O2 S InChI=1S/C22H24ClN3O2S/c1
    -16-21(18-7-9-20(23)10-8-
    18)29(27,28)25-22(16)24-1
    2-4-13-26-14-11-17-5-2-3-
    6-19(17)15-26/h2-3,5-10H,
    4,11-15H2,1H3,(H,24,25);
    MAOQHBNJMHYTOS-UHFFFAOYSA-N    		 CC1=C(c2ccc(Cl)cc2)[S](=O)(=O)N=C1NCCCN3
    CCc4ccccc4C3; CC1=C(S(=O)(=O)N=C1NCCCN2C
    Cc3ccccc3C2)c4ccc(cc4)Cl    		 5-(4-chlorophenyl)-~{N}-[3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)propyl]-4-methyl-1,1-bis(oxidanylidene)-1,2-thiazol-3-amine
    6869 5LS
    ZINC000584904793    		 6 C6 H12 O12 S2 InChI=1S/C6H12O12S2/c7-1-
    2-4(17-19(10,11)12)3(8)5(
    6(9)16-2)18-20(13,14)15/h
    2-9H,1H2,(H,10,11,12)(H,1
    3,14,15)/t2-,3+,4-,5-,6+/
    m1/s1;
    JGSBCXNEVHAJNT-RXRWUWDJSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O
    S(=O)(=O)O)O)OS(=O)(=O)O)O; OC[CH]1O[CH]
    (O)[CH](O[S](O)(=O)=O)[CH](O)[CH]1O[S](O
    )(=O)=O; OC[C@H]1O[C@H](O)[C@H](O[S](O)(
    =O)=O)[C@@H](O)[C@@H]1O[S](O)(=O)=O; C(C
    1C(C(C(C(O1)O)OS(=O)(=O)O)O)OS(=O)(=O)O)
    O    		 2,4-di-O-sulfo-alpha-D-glucopyranose;
    [(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-4,6-bis(oxidanyl)-5-sulfooxy-oxan-3-yl] hydrogen sulfate;
    2,4-di-O-sulfo-alpha-D-glucose;
    2,4-di-O-sulfo-D-glucose;
    2,4-di-O-sulfo-glucose
    6870 5LT 2 C6 H12 O12 S2 InChI=1S/C6H12O12S2/c7-1-
    2-4(17-19(10,11)12)5(18-2
    0(13,14)15)3(8)6(9)16-2/h
    2-9H,1H2,(H,10,11,12)(H,1
    3,14,15)/t2-,3-,4-,5-,6+/
    m1/s1;
    XJBNSSXIWQSGRE-UKFBFLRUSA-N    		 C1(OC(C(C(C1O)OS(=O)(=O)O)OS(=O)(=O)O)CO
    )O; C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1
    )O)O)OS(=O)(=O)O)OS(=O)(=O)O)O; OC[CH]1O
    [CH](O)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O[
    S](O)(=O)=O; C(C1C(C(C(C(O1)O)O)OS(=O)(=
    O)O)OS(=O)(=O)O)O; OC[C@H]1O[C@H](O)[C@H
    ](O)[C@@H](O[S](O)(=O)=O)[C@@H]1O[S](O)(
    =O)=O    		 3,4-di-O-sulfo-alpha-D-glucopyranose
    6871 5LU
    CHEMBL522782
    ZINC000000967735    		 1 C15 H16 Cl3 N3 O2 InChI=1S/C15H16Cl3N3O2/c1
    -2-4-20(15(22)21-5-3-19-1
    0-21)6-7-23-14-12(17)8-11
    (16)9-13(14)18/h3,5,8-10H
    ,2,4,6-7H2,1H3;
    TVLSRXXIMLFWEO-UHFFFAOYSA-N    		 CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n2ccnc2;
    CCCN(CCOc1c(cc(cc1Cl)Cl)Cl)C(=O)n2ccnc2    		 Prochloraz;
    ~{N}-propyl-~{N}-[2-[2,4,6-tris(chloranyl)phenoxy]ethyl]imidazole-1-carboxamide
    6872 5LV
    CHEMBL4860188    		 2 C23 H30 N6 O2 InChI=1S/C23H30N6O2/c1-15
    -9-19-20(17-10-16(14-30)1
    1-25-12-17)13-26-22(21(19
    )28-23(15)31)27-18-3-7-29
    (8-4-18)6-2-5-24/h9-13,18
    ,30H,2-8,14,24H2,1H3,(H,2
    6,27)(H,28,31);
    WQPQQRVHJTZSFA-UHFFFAOYSA-N    		 CC1=Cc2c(NC1=O)c(NC3CCN(CCCN)CC3)ncc2c4c
    ncc(CO)c4; CC1=Cc2c(cnc(c2NC1=O)NC3CCN(C
    C3)CCCN)c4cc(cnc4)CO    		 8-[[1-(3-azanylpropyl)piperidin-4-yl]amino]-5-[5-(hydroxymethyl)pyridin-3-yl]-3-methyl-1~{H}-1,7-naphthyridin-2-one;
    8-((1-(3-aminopropyl)piperidin-4-yl)amino)-5-(5-(hydroxymethyl)pyridin-3-yl)-3-methyl-1,7-naphthyridin-2(1H)-one
    6873 5LW
    ZINC000005752094    		 1 C19 H17 Cl2 N3 O3 InChI=1S/C19H17Cl2N3O3/c1
    -13-9-25-19(27-13,10-24-1
    2-22-11-23-24)17-7-6-16(8
    -18(17)21)26-15-4-2-14(20
    )3-5-15/h2-8,11-13H,9-10H
    2,1H3/t13-,19+/m0/s1;
    BQYJATMQXGBDHF-ORAYPTAESA-N    		 C[CH]1CO[C](Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl
    )cc4)cc3Cl; CC1COC(O1)(Cn2cncn2)c3ccc(cc
    3Cl)Oc4ccc(cc4)Cl; C[C@H]1CO[C@@](O1)(Cn
    2cncn2)c3ccc(cc3Cl)Oc4ccc(cc4)Cl; C[C@H]
    1CO[C@](Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4
    )cc3Cl    		 1-[[(2~{S},4~{S})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;
    Difenoconazole
    6874 5LX
    ZINC000002516872    		 1 C19 H17 Cl2 N3 O3 InChI=1S/C19H17Cl2N3O3/c1
    -13-9-25-19(27-13,10-24-1
    2-22-11-23-24)17-7-6-16(8
    -18(17)21)26-15-4-2-14(20
    )3-5-15/h2-8,11-13H,9-10H
    2,1H3/t13-,19-/m0/s1;
    BQYJATMQXGBDHF-DJJJIMSYSA-N    		 C[C@H]1CO[C@](O1)(Cn2cncn2)c3ccc(cc3Cl)O
    c4ccc(cc4)Cl; C[CH]1CO[C](Cn2cncn2)(O1)c
    3ccc(Oc4ccc(Cl)cc4)cc3Cl; CC1COC(O1)(Cn2
    cncn2)c3ccc(cc3Cl)Oc4ccc(cc4)Cl; C[C@H]1
    CO[C@@](Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4
    )cc3Cl    		 1-[[(2~{R},4~{S})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;
    Difenoconazole
    6875 5LY
    ZINC000005735826    		 1 C19 H17 Cl2 N3 O3 InChI=1S/C19H17Cl2N3O3/c1
    -13-9-25-19(27-13,10-24-1
    2-22-11-23-24)17-7-6-16(8
    -18(17)21)26-15-4-2-14(20
    )3-5-15/h2-8,11-13H,9-10H
    2,1H3/t13-,19+/m1/s1;
    BQYJATMQXGBDHF-YJYMSZOUSA-N    		 C[CH]1CO[C](Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl
    )cc4)cc3Cl; C[C@@H]1CO[C@@](Cn2cncn2)(O1
    )c3ccc(Oc4ccc(Cl)cc4)cc3Cl; CC1COC(O1)(C
    n2cncn2)c3ccc(cc3Cl)Oc4ccc(cc4)Cl; C[C@@
    H]1CO[C@](O1)(Cn2cncn2)c3ccc(cc3Cl)Oc4cc
    c(cc4)Cl    		 1-[[(2~{R},4~{R})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;
    Difenoconazole
    6876 5LZ
    ZINC000005735820    		 1 C19 H17 Cl2 N3 O3 InChI=1S/C19H17Cl2N3O3/c1
    -13-9-25-19(27-13,10-24-1
    2-22-11-23-24)17-7-6-16(8
    -18(17)21)26-15-4-2-14(20
    )3-5-15/h2-8,11-13H,9-10H
    2,1H3/t13-,19-/m1/s1;
    BQYJATMQXGBDHF-BFUOFWGJSA-N    		 C[C@@H]1CO[C@@](O1)(Cn2cncn2)c3ccc(cc3Cl
    )Oc4ccc(cc4)Cl; C[C@@H]1CO[C@](Cn2cncn2)
    (O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl; C[CH]1CO[
    C](Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3C
    l; CC1COC(O1)(Cn2cncn2)c3ccc(cc3Cl)Oc4cc
    c(cc4)Cl    		 1-[[(2~{S},4~{R})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;
    Difenoconazole
    6877 5M0
    ZINC000000152954    		 2 C8 H9 N O2 InChI=1S/C8H9NO2/c1-5-2-3
    -7(9)6(4-5)8(10)11/h2-4H,
    9H2,1H3,(H,10,11);
    NBUUUJWWOARGNW-UHFFFAOYSA-N    		 Cc1ccc(N)c(c1)C(O)=O; Cc1ccc(c(c1)C(=O)O
    )N; O=C(O)c1cc(ccc1N)C    		 2-azanyl-5-methyl-benzoic acid;
    5-methylanthranilate
    6878 5M1
    ZINC000026506991    		 0 C6 H7 N O2 InChI=1S/C6H7NO2/c1-4-2-3
    -5(7-4)6(8)9/h2-3,7H,1H3,
    (H,8,9);
    UFYABCWJPZTWHA-UHFFFAOYSA-N    		 Cc1[nH]c(cc1)C(O)=O; C(c1ccc(C)n1)(=O)O;
    Cc1ccc([nH]1)C(=O)O    		 5-methyl-1H-pyrrole-2-carboxylic acid
    6879 5M2
    ZINC000584904848    		 1 C13 H11 N O4 InChI=1S/C13H11NO4/c1-7-8
    -4-5-14-10(8)3-2-9(7)11(1
    5)6-12(16)13(17)18/h2-6,1
    4,16H,1H3,(H,17,18)/b12-6
    -;
    QJSXAVSRYGOMTR-SDQBBNPISA-N    		 Cc1c2cc[nH]c2ccc1C(=O)/C=C(/C(=O)O)\O; C
    c1c(ccc2[nH]ccc12)C(=O)C=C(O)C(O)=O; Cc1
    c(ccc2[nH]ccc12)C(=O)\C=C(/O)C(O)=O; Cc1
    c2cc[nH]c2ccc1C(=O)C=C(C(=O)O)O    		 (~{Z})-4-(4-methyl-1~{H}-indol-5-yl)-2-oxidanyl-4-oxidanylidene-but-2-enoic acid
    6880 5M5 8 C24 H24 N4 O2 InChI=1S/C24H24N4O2/c1-14
    (2)24(20(12-25)22(26)30-2
    3-21(24)15(3)27-28-23)19-
    10-16(13-29)9-18(11-19)17
    -7-5-4-6-8-17/h4-11,14,29
    H,13,26H2,1-3H3,(H,27,28)
    /t24-/m0/s1;
    VVVOFJZXKJKHTD-DEOSSOPVSA-N    		 CC(C)[C@]1(c2cc(CO)cc(c2)c3ccccc3)C(=C(N
    )Oc4[nH]nc(C)c14)C#N; Cc1c2c([nH]n1)OC(=
    C([C@@]2(c3cc(cc(c3)c4ccccc4)CO)C(C)C)C#
    N)N; Cc1c2c([nH]n1)OC(=C(C2(c3cc(cc(c3)c
    4ccccc4)CO)C(C)C)C#N)N; CC(C)[C]1(c2cc(C
    O)cc(c2)c3ccccc3)C(=C(N)Oc4[nH]nc(C)c14)
    C#N    		 (4R)-6-azanyl-4-[3-(hydroxymethyl)-5-phenyl-phenyl]-3-methyl-4-propan-2-yl-1H-pyrano[2,3-c]pyrazole-5-carbonitrile
    6881 5M6
    ZINC000003278467    		 4 C18 H18 Cl N3 O2 S InChI=1S/C18H18ClN3O2S/c1
    -11-15-9-16(17(23)20-10-1
    4-3-2-8-24-14)25-18(15)22
    (21-11)13-6-4-12(19)5-7-1
    3/h4-7,9,14H,2-3,8,10H2,1
    H3,(H,20,23)/t14-/m1/s1;
    FLUPQHODHFEJEZ-CQSZACIVSA-N    		 Cc1nn(c2ccc(Cl)cc2)c3sc(cc13)C(=O)NC[C@H
    ]4CCCO4; Cc1c2cc(sc2n(n1)c3ccc(cc3)Cl)C(
    =O)NCC4CCCO4; Cc1c2cc(sc2n(n1)c3ccc(cc3)
    Cl)C(=O)NC[C@H]4CCCO4; Cc1nn(c2ccc(Cl)cc
    2)c3sc(cc13)C(=O)NC[CH]4CCCO4    		 1-(4-chlorophenyl)-3-methyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]thieno[2,3-c]pyrazole-5-carboxamide
    6882 5M7
    CHEMBL3941588
    ZINC000205461076    		 3 C21 H19 Cl N2 O2 InChI=1S/C21H19ClN2O2/c22
    -15-9-10-17-16(13-15)18(1
    4-7-3-1-4-8-14)19(21(25)2
    6)20(23-17)24-11-5-2-6-12
    -24/h1,3-4,7-10,13H,2,5-6
    ,11-12H2,(H,25,26);
    URBVMCHIBNRDKB-UHFFFAOYSA-N    		 c1ccc(cc1)c2c3cc(ccc3nc(c2C(=O)O)N4CCCCC
    4)Cl; OC(=O)c1c(nc2ccc(Cl)cc2c1c3ccccc3)
    N4CCCCC4    		 6-chloranyl-4-phenyl-2-piperidin-1-yl-quinoline-3-carboxylic acid
    6883 5M8
    CHEMBL1738980
    ZINC000000243048    		 20 C17 H12 Cl N O2 InChI=1S/C17H12ClNO2/c1-1
    0-15(17(20)21)16(11-5-3-2
    -4-6-11)13-9-12(18)7-8-14
    (13)19-10/h2-9H,1H3,(H,20
    ,21);
    DTGFDMHLQGULMA-UHFFFAOYSA-N    		 Cc1nc2ccc(Cl)cc2c(c3ccccc3)c1C(O)=O; Cc1
    c(c(c2cc(ccc2n1)Cl)c3ccccc3)C(=O)O    		 6-chloranyl-2-methyl-4-phenyl-quinoline-3-carboxylic acid
    6884 5M9
    CHEMBL3964469
    ZINC000142930466    		 4 C17 H22 Cl N7 InChI=1S/C17H22ClN7/c1-11
    -10-13(18)12(2)25-16(11)1
    9-14(21-25)6-7-15-20-17(2
    2-23(15)3)24-8-4-5-9-24/h
    10H,4-9H2,1-3H3;
    NCSCZUVPQAFJGQ-UHFFFAOYSA-N    		 Cn1nc(nc1CCc2nn3c(C)c(Cl)cc(C)c3n2)N4CCC
    C4; Cc1cc(c(n2c1nc(n2)CCc3nc(nn3C)N4CCCC
    4)C)Cl    		 6-chloranyl-5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine
    6885 5MA
    CHEMBL1939501
    ZINC000073240563    		 2 C20 H14 Cl3 N7 O InChI=1S/C20H14Cl3N7O/c21
    -11-6-10(8-24)17(23)16(7-
    11)31-19-13(22)3-4-15-18(
    19)27-29-30(15)9-14-12-2-
    1-5-25-20(12)28-26-14/h1-
    7H,8-9,24H2,(H,25,26,28);
    CUYHWBGVPXGMKQ-UHFFFAOYSA-N    		 NCc1cc(Cl)cc(Oc2c(Cl)ccc3n(Cc4[nH]nc5ncc
    cc45)nnc23)c1Cl; Clc5cc(Oc4c(Cl)ccc1c4nn
    n1Cc2c3cccnc3nn2)c(Cl)c(c5)CN; c1cc2c([n
    H]nc2nc1)Cn3c4ccc(c(c4nn3)Oc5cc(cc(c5Cl)
    CN)Cl)Cl    		 1-(2,5-dichloro-3-{[5-chloro-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1H-benzotriazol-4-yl]oxy}phenyl)methanamine
    6886 5MB
    CHEMBL157729
    DB03177
    ZINC000005988533    		 1 C8 H8 N2 InChI=1S/C8H8N2/c1-6-2-3-
    7-8(4-6)10-5-9-7/h2-5H,1H
    3,(H,9,10);
    RWXZXCZBMQPOBF-UHFFFAOYSA-N    		 Cc1ccc2nc[nH]c2c1; Cc1ccc2c(c1)[nH]cn2;
    n2c1ccc(cc1nc2)C    		 5-METHYLBENZIMIDAZOLE
    6887 5MC
    CHEMBL72388
    DB01995
    ZINC000013511986    		 1 C10 H16 N3 O8 P InChI=1S/C10H16N3O8P/c1-4
    -2-13(10(16)12-8(4)11)9-7
    (15)6(14)5(21-9)3-20-22(1
    7,18)19/h2,5-7,9,14-15H,3
    H2,1H3,(H2,11,12,16)(H2,1
    7,18,19)/t5-,6-,7-,9-/m1/
    s1;
    NJQONZSFUKNYOY-JXOAFFINSA-N    		 CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[
    CH]2O)C(=O)N=C1N; CC1=CN([C@@H]2O[C@H](C
    O[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N=C1N
    ; CC1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H](
    [C@H](O2)COP(=O)(O)O)O)O; O=C1N=C(N)C(=C
    N1C2OC(C(O)C2O)COP(=O)(O)O)C; CC1=CN(C(=
    O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O    		 5-METHYLCYTIDINE-5'-MONOPHOSPHATE
    6888 5MD
    DB03763    		 4 C10 H14 N2 O5 InChI=1S/C10H14N2O5/c1-12
    -3-5(9(15)11-10(12)16)7-2
    -6(14)8(4-13)17-7/h3,6-8,
    13-14H,2,4H2,1H3,(H,11,15
    ,16)/t6-,7+,8+/m0/s1;
    AMDJRICBYOAHBZ-XLPZGREQSA-N    		 CN1C=C([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)
    NC1=O; CN1C=C(C(=O)NC1=O)[C@H]2C[C@@H]([
    C@H](O2)CO)O; CN1C=C(C(=O)NC1=O)C2CC(C(O
    2)CO)O; CN1C=C([CH]2C[CH](O)[CH](CO)O2)C
    (=O)NC1=O; O=C1N(C=C(C(=O)N1)C2OC(CO)C(O
    )C2)C    		 2'-deoxy-1-methyl-pseudouridine;
    5-METHYL-2'-DEOXYPSEUDOURIDINE
    6889 5ME
    CHEMBL3092538
    ZINC000007979429    		 1 C18 H18 N4 O2 InChI=1S/C18H18N4O2/c1-12
    (14-7-4-5-11-19-14)20-17(
    23)10-9-16-21-15-8-3-2-6-
    13(15)18(24)22-16/h2-8,11
    -12H,9-10H2,1H3,(H,20,23)
    (H,21,22,24)/t12-/m1/s1;
    HWTVYWVFOWWESR-GFCCVEGCSA-N    		 C[C@H](c1ccccn1)NC(=O)CCC2=Nc3ccccc3C(=O
    )N2; O=C(NC(c1ncccc1)C)CCC3=Nc2c(cccc2)C
    (=O)N3; C[CH](NC(=O)CCC1=Nc2ccccc2C(=O)N
    1)c3ccccn3; C[C@@H](NC(=O)CCC1=Nc2ccccc2
    C(=O)N1)c3ccccn3; CC(c1ccccn1)NC(=O)CCC2
    =Nc3ccccc3C(=O)N2    		 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1R)-1-(pyridin-2-yl)ethyl]propanamide
    6890 5MF
    CHEMBL3934495
    ZINC000210695425    		 4 C17 H24 N8 InChI=1S/C17H24N8/c1-4-13
    -11-18-12(2)25-16(13)19-1
    4(21-25)7-8-15-20-17(22-2
    3(15)3)24-9-5-6-10-24/h11
    H,4-10H2,1-3H3;
    GCXBODMFGFPZET-UHFFFAOYSA-N    		 CCc1cnc(n2c1nc(n2)CCc3nc(nn3C)N4CCCC4)C;
    CCc1cnc(C)n2nc(CCc3nc(nn3C)N4CCCC4)nc12    		 8-ethyl-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine
    6891 5MG
    ZINC000584904839    		 4 C20 H12 Cl F3 N4 O2 InChI=1S/C20H12ClF3N4O2/c
    21-19-25-16(12-5-2-1-3-6-
    12)18(26-19)17-15(29)9-10
    -28(27-17)13-7-4-8-14(11-
    13)30-20(22,23)24/h1-11H,
    (H,25,26);
    OZMRUQZSYJANRD-UHFFFAOYSA-N    		 c1ccc(cc1)c2c(nc([nH]2)Cl)C3=NN(C=CC3=O)
    c4cccc(c4)OC(F)(F)F; FC(F)(F)Oc1cccc(c1)
    N2C=CC(=O)C(=N2)c3nc(Cl)[nH]c3c4ccccc4    		 3-(2-chloranyl-5-phenyl-1~{H}-imidazol-4-yl)-1-[3-(trifluoromethyloxy)phenyl]pyridazin-4-one
    6892 5MH
    CHEMBL3326431
    ZINC000138423791    		 1 C6 H7 N O S InChI=1S/C6H7NOS/c1-5-2-3
    -6(9)7(8)4-5/h2-4,8H,1H3;
    NYCMWBOOSPXSNB-UHFFFAOYSA-N    		 CC1=CN(O)C(=S)C=C1; S=C1C=CC(=CN1O)C; CC
    1=CN(C(=S)C=C1)O    		 1-hydroxy-5-methylpyridine-2(1H)-thione
    6893 5MI
    CHEMBL112462
    ZINC000001605250    		 4 C9 H9 N InChI=1S/C9H9N/c1-7-2-3-9
    -8(6-7)4-5-10-9/h2-6,10H,
    1H3;
    YPKBCLZFIYBSHK-UHFFFAOYSA-N    		 Cc1ccc2c(c1)cc[nH]2; c1c(ccc2c1ccn2)C; C
    c1ccc2[nH]ccc2c1    		 5-METHYL INDOLE
    6894 5MJ
    CHEMBL5194033    		 2 C20 H19 Cl N2 O3 InChI=1S/C20H19ClN2O3/c1-
    12-17(9-10-19(12)24)23-18
    -8-3-13(11-16(18)21)20(25
    )22-14-4-6-15(26-2)7-5-14
    /h3-8,11,23H,9-10H2,1-2H3
    ,(H,22,25);
    VZTVTSICPINUNG-UHFFFAOYSA-N    		 CC1=C(CCC1=O)Nc2ccc(cc2Cl)C(=O)Nc3ccc(cc
    3)OC; COc1ccc(NC(=O)c2ccc(NC3=C(C)C(=O)C
    C3)c(Cl)c2)cc1    		 3-chloranyl-~{N}-(4-methoxyphenyl)-4-[(2-methyl-3-oxidanylidene-cyclopenten-1-yl)amino]benzamide
    6895 5MK
    CHEMBL3804877
    ZINC000000152576    		 5 C7 H7 Cl N2 O InChI=1S/C7H7ClN2O/c8-4-1
    -2-6(9)5(3-4)7(10)11/h1-3
    H,9H2,(H2,10,11);
    DNRVZOZGQHHDAT-UHFFFAOYSA-N    		 NC(=O)c1cc(Cl)ccc1N; c1cc(c(cc1Cl)C(=O)N
    )N    		 2-azanyl-5-chloranyl-benzamide
    6896 5ML
    CHEMBL3798573
    ZINC000263621038    		 2 C28 H28 N4 O InChI=1S/C28H28N4O/c1-20-
    6-5-8-23(16-20)28(33)30-2
    6-18-21(10-11-27(26)32-14
    -12-31(2)13-15-32)24-17-2
    2-7-3-4-9-25(22)29-19-24/
    h3-11,16-19H,12-15H2,1-2H
    3,(H,30,33);
    SGTMEYAZQRHDJV-UHFFFAOYSA-N    		 Cc1cccc(c1)C(=O)Nc2cc(ccc2N3CCN(CC3)C)c4
    cc5ccccc5nc4; CN1CCN(CC1)c2ccc(cc2NC(=O)
    c3cccc(C)c3)c4cnc5ccccc5c4    		 3-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-yl-phenyl]benzamide
    6897 5MM
    CHEMBL2017785
    ZINC000084616343    		 4 C7 H18 O12 P2 InChI=1S/C7H18O12P2/c1-17
    -5(3-19-21(14,15)16)7(10)
    6(9)4(8)2-18-20(11,12)13/
    h4-10H,2-3H2,1H3,(H2,11,1
    2,13)(H2,14,15,16)/t4-,5-
    ,6-,7-/m1/s1;
    QXWUAOXRWVSNDB-DBRKOABJSA-N    		 CO[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH](
    O)CO[P](O)(O)=O; CO[C@H](COP(=O)(O)O)[C@
    H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O; CO[C
    @H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]
    (O)CO[P](O)(O)=O; COC(COP(=O)(O)O)C(C(C(
    COP(=O)(O)O)O)O)O; O=P(OCC(OC)C(O)C(O)C(
    O)COP(=O)(O)O)(O)O    		 2-O-methyl-1,6-di-O-phosphono-D-mannitol
    6898 5MN
    CHEMBL3798547
    ZINC000263620629    		 2 C27 H28 N4 O InChI=1S/C27H28N4O/c1-19-
    4-3-5-23(16-19)27(32)29-2
    5-18-21(20-6-8-24-22(17-2
    0)10-11-28-24)7-9-26(25)3
    1-14-12-30(2)13-15-31/h3-
    11,16-18,28H,12-15H2,1-2H
    3,(H,29,32);
    JXGJIPHOKSHSAC-UHFFFAOYSA-N    		 Cc1cccc(c1)C(=O)Nc2cc(ccc2N3CCN(CC3)C)c4
    ccc5c(c4)cc[nH]5; CN1CCN(CC1)c2ccc(cc2NC
    (=O)c3cccc(C)c3)c4ccc5[nH]ccc5c4    		 ~{N}-[5-(1~{H}-indol-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methyl-benzamide
    6899 5MO
    CHEMBL3800374
    ZINC000263621185    		 1 C27 H29 N3 O2 InChI=1S/C27H29N3O2/c1-19
    -4-3-5-23(16-19)27(31)28-
    24-18-21(20-7-9-26-22(17-
    20)10-15-32-26)6-8-25(24)
    30-13-11-29(2)12-14-30/h3
    -9,16-18H,10-15H2,1-2H3,(
    H,28,31);
    WRSHTQDXMYHGIL-UHFFFAOYSA-N    		 Cc1cccc(c1)C(=O)Nc2cc(ccc2N3CCN(CC3)C)c4
    ccc5c(c4)CCO5; C5CN(c1ccc(cc1NC(=O)c2ccc
    c(c2)C)c3cc4c(cc3)OCC4)CCN5C; CN1CCN(CC1
    )c2ccc(cc2NC(=O)c3cccc(C)c3)c4ccc5OCCc5c
    4    		 N-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
    6900 5MP
    CHEMBL426643
    DB01932
    ZINC000002034399    		 1 C5 H7 N InChI=1S/C5H7N/c1-5-2-3-6
    -4-5/h2-4,6H,1H3;
    FEKWWZCCJDUWLY-UHFFFAOYSA-N    		 Cc1cc[nH]c1; Cc1c[nH]cc1; c1cc(cn1)C 5-METHYLPYRROLE
    6901 5MQ
    CHEMBL3798448
    ZINC000263620415    		 2 C27 H29 N3 O2 InChI=1S/C27H29N3O2/c1-19
    -5-3-7-22(17-19)27(31)28-
    24-18-21(23-8-4-6-20-11-1
    6-32-26(20)23)9-10-25(24)
    30-14-12-29(2)13-15-30/h3
    -10,17-18H,11-16H2,1-2H3,
    (H,28,31);
    FHTKUBTUJFUAAZ-UHFFFAOYSA-N    		 Cc1cccc(c1)C(=O)Nc2cc(ccc2N3CCN(CC3)C)c4
    cccc5c4OCC5; CN1CCN(CC1)c2ccc(cc2NC(=O)c
    3cccc(C)c3)c4cccc5CCOc45; C5N(CCN(c2c(NC
    (c1cccc(C)c1)=O)cc(cc2)c3cccc4c3OCC4)C5)
    C    		 N-[5-(2,3-dihydro-1-benzofuran-7-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
    6902 5MR
    ZINC000016052324    		 2 C30 H29 N4 O5 P InChI=1S/C30H29N4O5P/c31-
    29(35)28(16-21-18-32-26-1
    4-8-7-13-25(21)26)33-30(3
    6)22(19-40(37,38)24-11-5-
    2-6-12-24)15-23-17-27(34-
    39-23)20-9-3-1-4-10-20/h1
    -14,17-18,22,28,32H,15-16
    ,19H2,(H2,31,35)(H,33,36)
    (H,37,38)/t22-,28+/m1/s1;
    NVKXUGMYWINPEL-DFHRPNOPSA-N    		 NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H
    ](Cc3onc(c3)c4ccccc4)C[P@@](O)(=O)c5cccc
    c5; c1ccc(cc1)c2cc(on2)C[C@H](C[P@@](=O)
    (c3ccccc3)O)C(=O)N[C@@H](Cc4c[nH]c5c4ccc
    c5)C(=O)N; O=C(N)C(NC(=O)C(CP(=O)(O)c1cc
    ccc1)Cc3onc(c2ccccc2)c3)Cc5c4ccccc4nc5;
    c1ccc(cc1)c2cc(on2)CC(CP(=O)(c3ccccc3)O)
    C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)N; NC(=O)
    [CH](Cc1c[nH]c2ccccc12)NC(=O)[CH](Cc3onc
    (c3)c4ccccc4)C[P](O)(=O)c5ccccc5    		 NALPHA-{(2S)-3-[(S)-HYDROXY(PHENYL)PHOSPHORYL]-2-[(3-PHENYLISOXAZOL-5-YL)METHYL]PROPANOYL}-L-TRYPTOPHANAMIDE
    6903 5MS
    CHEMBL469117
    DB07175
    ZINC000039205138    		 1 C18 H18 N4 O2 S InChI=1S/C18H18N4O2S/c1-1
    3-8-9-15(10-16(13)22-25(2
    ,23)24)21-18-11-17(19-12-
    20-18)14-6-4-3-5-7-14/h3-
    12,22H,1-2H3,(H,19,20,21);
    CXQRKICWSCAUGW-UHFFFAOYSA-N    		 O=S(=O)(Nc1c(ccc(c1)Nc3ncnc(c2ccccc2)c3)
    C)C; Cc1ccc(cc1NS(=O)(=O)C)Nc2cc(ncn2)c3
    ccccc3; Cc1ccc(Nc2cc(ncn2)c3ccccc3)cc1N[
    S](C)(=O)=O    		 N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide
    6904 5MT
    CHEMBL4788529
    ZINC000141603938    		 1 C21 H18 F N7 O2 S InChI=1S/C21H18FN7O2S/c1-
    12(27-20-16(10-23)19(24)2
    5-11-26-20)21-28-17-7-6-1
    3(22)8-18(17)29(21)14-4-3
    -5-15(9-14)32(2,30)31/h3-
    9,11-12H,1-2H3,(H3,24,25,
    26,27)/t12-/m0/s1;
    ARGMEIUNNDIMNN-LBPRGKRZSA-N    		 CC(c1nc2ccc(cc2n1c3cccc(c3)S(=O)(=O)C)F)
    Nc4c(c(ncn4)N)C#N; C[CH](Nc1ncnc(N)c1C#N
    )c2nc3ccc(F)cc3n2c4cccc(c4)[S](C)(=O)=O;
    C[C@H](Nc1ncnc(N)c1C#N)c2nc3ccc(F)cc3n2
    c4cccc(c4)[S](C)(=O)=O; C[C@@H](c1nc2ccc
    (cc2n1c3cccc(c3)S(=O)(=O)C)F)Nc4c(c(ncn4
    )N)C#N    		 4-azanyl-6-[[(1~{S})-1-[6-fluoranyl-1-(3-methylsulfonylphenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
    6905 5MU
    CHEMBL1230421
    DB04243    		 0 C10 H15 N2 O9 P InChI=1S/C10H15N2O9P/c1-4
    -2-12(10(16)11-8(4)15)9-7
    (14)6(13)5(21-9)3-20-22(1
    7,18)19/h2,5-7,9,13-14H,3
    H2,1H3,(H,11,15,16)(H2,17
    ,18,19)/t5-,6-,7-,9-/m1/s
    1;
    IGWHDMPTQKSDTL-JXOAFFINSA-N    		 CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O
    )O)O; CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@
    @H]([C@H](O2)COP(=O)(O)O)O)O; CC1=CN([CH
    ]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O
    )NC1=O; CC1=CN([C@@H]2O[C@H](CO[P](O)(O)
    =O)[C@@H](O)[C@H]2O)C(=O)NC1=O; O=C1NC(=
    O)N(C=C1C)C2OC(C(O)C2O)COP(=O)(O)O    		 5-METHYLURIDINE 5'-MONOPHOSPHATE
    6906 5MV
    CHEMBL1933349
    DB12044
    ZINC000068250425    		 1 C32 H27 Cl2 N3 O4 InChI=1S/C32H27Cl2N3O4/c1
    -19(20-3-5-21(6-4-20)32(4
    0)35-12-11-31(38)39)37-30
    (18-29(36-37)25-14-26(33)
    17-27(34)15-25)24-8-7-23-
    16-28(41-2)10-9-22(23)13-
    24/h3-10,13-19H,11-12H2,1
    -2H3,(H,35,40)(H,38,39)/t
    19-/m0/s1;
    DNTVJEMGHBIUMW-IBGZPJMESA-N    		 COc1ccc2cc(ccc2c1)c3cc(nn3[C@@H](C)c4ccc
    (cc4)C(=O)NCCC(O)=O)c5cc(Cl)cc(Cl)c5; CC
    (c1ccc(cc1)C(=O)NCCC(=O)O)n2c(cc(n2)c3cc
    (cc(c3)Cl)Cl)c4ccc5cc(ccc5c4)OC; C[C@@H]
    (c1ccc(cc1)C(=O)NCCC(=O)O)n2c(cc(n2)c3cc
    (cc(c3)Cl)Cl)c4ccc5cc(ccc5c4)OC; COc1ccc
    2cc(ccc2c1)c3cc(nn3[CH](C)c4ccc(cc4)C(=O
    )NCCC(O)=O)c5cc(Cl)cc(Cl)c5    		 3-[[4-[(1~{S})-1-[3-[3,5-bis(chloranyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]phenyl]carbonylamino]propanoic acid
    6907 5MW
    ZINC000584904900    		 0 C8 H15 N5 O2 InChI=1S/C8H15N5O2/c9-4-6
    -5-13(12-11-6)3-1-2-7(10)
    8(14)15/h5,7H,1-4,9-10H2,
    (H,14,15)/t7-/m0/s1;
    STKLNEOQJAUXGX-ZETCQYMHSA-N    		 c1c(nnn1CCC[C@@H](C(=O)O)N)CN; NCc1cn(CC
    C[CH](N)C(O)=O)nn1; c1c(nnn1CCCC(C(=O)O)
    N)CN; NCc1cn(CCC[C@H](N)C(O)=O)nn1    		 (2~{S})-5-[4-(aminomethyl)-1,2,3-triazol-1-yl]-2-azanyl-pentanoic acid
    6908 5MX
    CHEMBL3098919
    ZINC000098208522    		 1 C17 H17 N7 O4 InChI=1S/C17H17N7O4/c18-1
    6-23-13-12(15(26)24-16)21
    -8-11(22-13)14(25)19-6-7-
    20-17(27)28-9-10-4-2-1-3-
    5-10/h1-5,8H,6-7,9H2,(H,1
    9,25)(H,20,27)(H3,18,22,2
    3,24,26);
    FJTRYGAGSOPOQZ-UHFFFAOYSA-N    		 c1ccc(cc1)COC(=O)NCCNC(=O)c2cnc3c(n2)N=C
    (NC3=O)N; NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCC
    NC(=O)OCc3ccccc3; O=C(OCc1ccccc1)NCCNC(=
    O)c2nc3N=C(N)NC(=O)c3nc2    		 benzyl (2-{[(2-amino-4-oxo-3,4-dihydropteridin-7-yl)carbonyl]amino}ethyl)carbamate
    6909 5MY
    ZINC000100015963    		 11 C6 H17 O21 P5 InChI=1S/C6H17O21P5/c7-1-
    2(23-28(8,9)10)4(25-30(14
    ,15)16)6(27-32(20,21)22)5
    (26-31(17,18)19)3(1)24-29
    (11,12)13/h1-7H,(H2,8,9,1
    0)(H2,11,12,13)(H2,14,15,
    16)(H2,17,18,19)(H2,20,21
    ,22)/t1-,2+,3-,4-,5+,6+;
    CTPQAXVNYGZUAJ-KXXVROSKSA-N    		 C1([C@H]([C@@H](C([C@@H]([C@H]1OP(=O)(O)
    O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O
    )(O)O)O; O[C@H]1[C@@H](O[P](O)(O)=O)[C@H
    ](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]
    (O[P](O)(O)=O)[C@H]1O[P](O)(O)=O; O=P(OC
    1C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C(OP(=O)(
    O)O)C1OP(=O)(O)O)(O)O; C1(C(C(C(C(C1OP(=
    O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)
    OP(=O)(O)O)O; O[CH]1[CH](O[P](O)(O)=O)[C
    H](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O
    [P](O)(O)=O)[CH]1O[P](O)(O)=O    		 MYO-INOSITOL-(1,3,4,5,6)-PENTAKISPHOSPHATE
    6910 5MZ
    ZINC000012649233    		 1 C9 H8 Cl N3 O InChI=1S/C9H8ClN3O/c10-5-
    8-12-9(13-14-8)6-2-1-3-7(
    11)4-6/h1-4H,5,11H2;
    AHCZAZOXRKPNHL-UHFFFAOYSA-N    		 c1cc(cc(c1)N)c2nc(on2)CCl; Nc1cccc(c1)c2
    noc(CCl)n2; ClCc1nc(no1)c2cc(ccc2)N    		 3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]aniline
    6911 5N0 0 C64 H75 N23 O12 InChI=1S/C64H75N23O12/c1-
    79(20-11-16-67-54(88)36-1
    3-10-14-37(23-36)64(98)99
    )21-12-17-68-56(90)44-24-
    38(29-81(44)3)70-58(92)46
    -26-40(31-83(46)5)72-60(9
    4)48-28-41(32-85(48)7)73-
    62(96)52-75-49(34-86(52)8
    )77-55(89)43(65)15-18-69-
    57(91)45-25-39(30-82(45)4
    )71-59(93)47-27-42(33-84(
    47)6)74-63(97)53-76-50(35
    -87(53)9)78-61(95)51-66-1
    9-22-80(51)2/h10,13-14,19
    ,22-35,43H,11-12,15-18,20
    -21,65H2,1-9H3,(H,67,88)(
    H,68,90)(H,69,91)(H,70,92
    )(H,71,93)(H,72,94)(H,73,
    96)(H,74,97)(H,77,89)(H,7
    8,95)(H,98,99)/t43-/m1/s1;
    WKPGYYXGKHNOLO-VZUYHUTRSA-N    		 Cn1ccnc1C(=O)Nc2cn(c(n2)C(=O)Nc3cc(n(c3)
    C)C(=O)Nc4cc(n(c4)C)C(=O)NCC[C@H](C(=O)N
    c5cn(c(n5)C(=O)Nc6cc(n(c6)C)C(=O)Nc7cc(n
    (c7)C)C(=O)Nc8cc(n(c8)C)C(=O)NCCCN(C)CCC
    NC(=O)c9cccc(c9)C(=O)O)C)N)C; CN(CCCNC(=
    O)c1cccc(c1)C(O)=O)CCCNC(=O)c2cc(NC(=O)c
    3cc(NC(=O)c4cc(NC(=O)c5nc(NC(=O)[C@H](N)
    CCNC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nc(NC(=O
    )c9nccn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)
    cn2C; Cn1ccnc1C(=O)Nc2cn(c(n2)C(=O)Nc3cc
    (n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(C(=O
    )Nc5cn(c(n5)C(=O)Nc6cc(n(c6)C)C(=O)Nc7cc
    (n(c7)C)C(=O)Nc8cc(n(c8)C)C(=O)NCCCN(C)C
    CCNC(=O)c9cccc(c9)C(=O)O)C)N)C; CN(CCCNC
    (=O)c1cccc(c1)C(O)=O)CCCNC(=O)c2cc(NC(=O
    )c3cc(NC(=O)c4cc(NC(=O)c5nc(NC(=O)[CH](N
    )CCNC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nc(NC(=
    O)c9nccn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C
    )cn2C; O=C(O)c1cccc(c1)C(=O)NCCCN(C)CCCN
    C(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1c
    c(cn1C)NC(=O)c1nc(NC(=O)C(N)CCNC(=O)c2cc
    (NC(=O)c3cc(NC(=O)c4nc(NC(=O)c5nccn5C)cn
    4C)cn3C)cn2C)cn1C    		 3-({3-[(3-{[4-({4-[(4-{[4-({(2R)-2-amino-4-[(1-methyl-4-{[1-methyl-4-({1-methyl-4-[(1-methyl-1H-imidazole-2-carbonyl)amino]-1H-imidazole-2-carbonyl}amino)-1H-pyrrole-2-carbonyl]amino}-1H-pyrrole-2-carbonyl)amino]butanoyl}amino)-1-methyl-1H-imidazole-2-carbonyl]amino}-1-methyl-1H-pyrrole-2-carbonyl)amino]-1-methyl-1H-pyrrole-2-carbonyl}amino)-1-methyl-1H-pyrrole-2-carbonyl]amino}propyl)(methyl)amino]propyl}carbamoyl)benzoic acid
    6912 5N1
    ZINC000584904821    		 2 C22 H21 N5 O2 InChI=1S/C22H21N5O2/c1-3-
    18-16(21(23)27-22(24)26-1
    8)5-4-13(2)17-10-15(14-6-
    8-25-9-7-14)11-19-20(17)2
    9-12-28-19/h6-11,13H,3,12
    H2,1-2H3,(H4,23,24,26,27)
    /t13-/m0/s1;
    NRVDPWMGAWNSHR-ZDUSSCGKSA-N    		 CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc3c2OCO3)
    c4ccncc4; CCc1c(c(nc(n1)N)N)C#C[C@H](C)c
    2cc(cc3c2OCO3)c4ccncc4; CCc1nc(N)nc(N)c1
    C#C[CH](C)c2cc(cc3OCOc23)c4ccncc4; CCc1n
    c(N)nc(N)c1C#C[C@H](C)c2cc(cc3OCOc23)c4c
    cncc4    		 6-ethyl-5-[(3~{S})-3-(6-pyridin-4-yl-1,3-benzodioxol-4-yl)but-1-ynyl]pyrimidine-2,4-diamine
    6913 5N2
    CHEMBL3740104
    ZINC000263621332    		 3 C26 H22 N6 O2 InChI=1S/C26H22N6O2/c27-1
    7-20-7-4-10-28-24(20)31-1
    1-13-32(14-12-31)26(34)19
    -6-3-5-18(15-19)16-23-21-
    8-1-2-9-22(21)25(33)30-29
    -23/h1-10,15H,11-14,16H2,
    (H,30,33);
    ZDDPBFWHZOJFHF-UHFFFAOYSA-N    		 O=C1NN=C(Cc2cccc(c2)C(=O)N3CCN(CC3)c4ncc
    cc4C#N)c5ccccc15; c1ccc2c(c1)C(=NNC2=O)C
    c3cccc(c3)C(=O)N4CCN(CC4)c5c(cccn5)C#N    		 2-[4-[3-[(4-oxidanylidene-3~{H}-phthalazin-1-yl)methyl]phenyl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile
    6914 5N3
    CHEMBL3758602
    ZINC000263620867    		 1 C18 H16 Cl N7 O InChI=1S/C18H16ClN7O/c1-1
    8(2)14-11(8-27-18)16(23-1
    5(22-14)9-6-20-21-7-9)24-
    17-10-4-3-5-12(19)13(10)2
    5-26-17/h3-7H,8H2,1-2H3,(
    H,20,21)(H2,22,23,24,25,2
    6);
    OWTUZFHMSVAQSQ-UHFFFAOYSA-N    		 CC1(c2c(c(nc(n2)c3c[nH]nc3)Nc4c5cccc(c5[
    nH]n4)Cl)CO1)C; CC1(C)OCc2c(Nc3n[nH]c4c(
    Cl)cccc34)nc(nc12)c5c[nH]nc5    		 ~{N}-(7-chloranyl-1~{H}-indazol-3-yl)-7,7-dimethyl-2-(1~{H}-pyrazol-4-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine
    6915 5N4
    CHEMBL3759096
    ZINC000263620516    		 1 C19 H19 N7 O InChI=1S/C19H19N7O/c1-19(
    2)15-12(10-27-19)16(23-18
    (21-15)14-8-9-20-26(14)3)
    22-17-11-6-4-5-7-13(11)24
    -25-17/h4-9H,10H2,1-3H3,(
    H2,21,22,23,24,25);
    HMWMAHXTIWOHMD-UHFFFAOYSA-N    		 Cn1nccc1c2nc(Nc3n[nH]c4ccccc34)c5COC(C)(
    C)c5n2; CC1(c2c(c(nc(n2)c3ccnn3C)Nc4c5cc
    ccc5[nH]n4)CO1)C    		 ~{N}-(1~{H}-indazol-3-yl)-7,7-dimethyl-2-(2-methylpyrazol-3-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine
    6916 5N5
    CHEMBL302376
    ZINC000003814316    		 6 C10 H14 N6 O3 InChI=1S/C10H14N6O3/c11-1
    -4-6(17)7(18)10(19-4)16-3
    -15-5-8(12)13-2-14-9(5)16
    /h2-4,6-7,10,17-18H,1,11H
    2,(H2,12,13,14)/t4-,6-,7-
    ,10-/m1/s1;
    GVSGUDGNTHCZHI-KQYNXXCUSA-N    		 NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(
    N)ncnc23; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]
    ([C@@H]([C@H](O3)CN)O)O)N; n2c1c(ncnc1n(
    c2)C3OC(C(O)C3O)CN)N; c1nc(c2c(n1)n(cn2)
    C3C(C(C(O3)CN)O)O)N; NC[CH]1O[CH]([CH](O
    )[CH]1O)n2cnc3c(N)ncnc23    		 5'-amino-5'-deoxyadenosine
    6917 5N6 24 C13 H21 N O10 InChI=1S/C13H21NO10/c1-5(
    15)14-9-7(17)3-13(22,12(2
    0)21)24-11(9)10(19)8(18)4
    -23-6(2)16/h7-11,17-19,22
    H,3-4H2,1-2H3,(H,14,15)(H
    ,20,21)/t7-,8+,9+,10+,11+
    ,13+/m0/s1;
    NYWZBRWKDRMPAS-CTAKWSDESA-N    		 CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)
    [CH](O)COC(C)=O)C(O)=O; CC(=O)N[C@@H]1[C
    @H](C[C@@](O[C@H]1[C@@H]([C@@H](COC(=O)C
    )O)O)(C(=O)O)O)O; CC(=O)NC1C(CC(OC1C(C(C
    OC(=O)C)O)O)(C(=O)O)O)O; CC(=O)N[C@@H]1[
    C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O
    )COC(C)=O)C(O)=O    		 9-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid;
    (2~{R},4~{S},5~{R},6~{R})-5-acetamido-6-[(1~{R},2~{R})-3-acetyloxy-1,2-bis(oxidanyl)propyl]-2,4-bis(oxidanyl)oxane-2-ca rboxylic acid;
    9-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulosonic acid;
    9-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic acid;
    9-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-galacto-non-2-ulosonic acid
    6918 5N7
    CHEMBL4596793
    ZINC000206269007    		 1 C42 H56 N10 O6 S InChI=1S/C42H56N10O6S/c43
    -40(44)32-12-6-31(7-13-32
    )28-45-41(55)36-26-29-8-1
    4-33(15-9-29)46-38(53)18-
    20-51-22-24-52(25-23-51)2
    1-19-39(54)47-34-16-10-30
    (11-17-34)27-37(42(56)48-
    36)50-59(57,58)49-35-4-2-
    1-3-5-35/h6-17,35-37,49-5
    0H,1-5,18-28H2,(H3,43,44)
    (H,45,55)(H,46,53)(H,47,5
    4)(H,48,56)/t36-,37+/m0/s
    1;
    HGZHCKIUQIEHRY-PQQNNWGCSA-N    		 [H]/N=C(\c1ccc(cc1)CNC(=O)[C@@H]2Cc3ccc(
    cc3)NC(=O)CCN4CCN(CCC(=O)Nc5ccc(cc5)C[C@
    H](C(=O)N2)NS(=O)(=O)NC6CCCCC6)CC4)/N; N
    C(=N)c1ccc(CNC(=O)[CH]2Cc3ccc(NC(=O)CCN4
    CCN(CC4)CCC(=O)Nc5ccc(C[CH](N[S](=O)(=O)
    NC6CCCCC6)C(=O)N2)cc5)cc3)cc1; NC(=N)c1c
    cc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CCN4CCN(CC
    4)CCC(=O)Nc5ccc(C[C@@H](N[S](=O)(=O)NC6C
    CCCC6)C(=O)N2)cc5)cc3)cc1; c1cc2ccc1CC(C
    (=O)NC(Cc3ccc(cc3)NC(=O)CCN4CCN(CCC(=O)N
    2)CC4)C(=O)NCc5ccc(cc5)C(=N)N)NS(=O)(=O)
    NC6CCCCC6    		 (13S,16R)-N-(4-carbamimidoylbenzyl)-16-((N-cyclohexylsulfamoyl)amino)-3,9,15-trioxo-2,10,14-triaza-6(1,4)-piperazina-1, 11(1,4)-dibenzenacycloheptadecaphane-13-carboxamide;
    MI-133
    6919 5N8
    CHEMBL3740017
    ZINC000584904894    		 4 C23 H17 F5 N6 O2 InChI=1S/C23H17F5N6O2/c1-
    12-10-34-17(29-32-21(34)2
    3(26,27)28)11-33(12)20(36
    )13-5-4-6-14(9-13)22(24,2
    5)18-15-7-2-3-8-16(15)19(
    35)31-30-18/h2-9,12H,10-1
    1H2,1H3,(H,31,35)/t12-/m0
    /s1;
    SRNBPLVNLYRSLY-LBPRGKRZSA-N    		 C[C@H]1Cn2c(CN1C(=O)c3cccc(c3)C(F)(F)C4=
    NNC(=O)c5ccccc45)nnc2C(F)(F)F; C[C@H]1Cn
    2c(nnc2C(F)(F)F)CN1C(=O)c3cccc(c3)C(C4=N
    NC(=O)c5c4cccc5)(F)F; CC1Cn2c(nnc2C(F)(F
    )F)CN1C(=O)c3cccc(c3)C(C4=NNC(=O)c5c4ccc
    c5)(F)F; C[CH]1Cn2c(CN1C(=O)c3cccc(c3)C(
    F)(F)C4=NNC(=O)c5ccccc45)nnc2C(F)(F)F    		 4-[bis(fluoranyl)-[3-[[(6~{S})-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one
    6920 5N9 1 C20 H18 Cl F3 N4 O InChI=1S/C20H18ClF3N4O/c1
    -12(2)29-17-4-3-14(7-16(1
    7)21)19-27-10-13(11-28-19
    )9-26-15-5-6-25-18(8-15)2
    0(22,23)24/h3-8,10-12H,9H
    2,1-2H3,(H,25,26);
    FGUVKWPOHXVGKT-UHFFFAOYSA-N    		 CC(C)Oc1ccc(cc1Cl)c2ncc(CNc3ccnc(c3)C(F)
    (F)F)cn2; CC(C)Oc1ccc(cc1Cl)c2ncc(cn2)CN
    c3ccnc(c3)C(F)(F)F    		 ~{N}-[[2-(3-chloranyl-4-propan-2-yloxy-phenyl)pyrimidin-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
    6921 5NA 2 C12 H10 O3 InChI=1S/C12H10O3/c1-7-3-
    2-4-9-8(7)5-6-10(13)11(9)
    12(14)15/h2-6,13H,1H3,(H,
    14,15);
    KKMAZNUSFFWQQY-UHFFFAOYSA-N    		 Cc1cccc2c1ccc(c2C(=O)O)O; O=C(O)c1c2c(cc
    c1O)c(ccc2)C; Cc1cccc2c1ccc(O)c2C(O)=O    		 2-hydroxy-5-methyl naphthoic acid;
    2-hydroxy-5-methylnaphthalene-1-carboxylic acid
    6922 5NB
    CHEMBL5092710
    ZINC000095920933    		 3 C10 H13 Br N6 O3 InChI=1S/C10H13BrN6O3/c11
    -10-16-4-7(13)14-2-15-8(4
    )17(10)9-6(19)5(18)3(1-12
    )20-9/h2-3,5-6,9,18-19H,1
    ,12H2,(H2,13,14,15)/t3-,5
    -,6-,9-/m1/s1;
    WSWAKFOKHOTDLO-UUOKFMHZSA-N    		 NC[CH]1O[CH]([CH](O)[CH]1O)n2c(Br)nc3c(N
    )ncnc23; c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@
    @H]([C@@H]([C@H](O3)CN)O)O)N; Brc2nc1c(n
    cnc1n2C3OC(C(O)C3O)CN)N; NC[C@H]1O[C@H](
    [C@H](O)[C@@H]1O)n2c(Br)nc3c(N)ncnc23; c
    1nc(c2c(n1)n(c(n2)Br)C3C(C(C(O3)CN)O)O)N    		 5'-amino-8-bromo-5'-deoxyadenosine
    6923 5NC
    ZINC000031413948    		 0 C8 H13 N4 O7 P InChI=1S/C8H13N4O7P/c9-7-
    10-3-12(8(14)11-7)6-1-4(1
    3)5(19-6)2-18-20(15,16)17
    /h3-6,13H,1-2H2,(H2,9,11,
    14)(H2,15,16,17)/t4-,5+,6
    +/m0/s1;
    JQHZISUSXMJEPR-KVQBGUIXSA-N    		 O=C1N=C(N=CN1C2OC(C(O)C2)COP(=O)(O)O)N;
    C1[C@@H]([C@H](O[C@H]1N2C=NC(=NC2=O)N)CO
    P(=O)(O)O)O; C1C(C(OC1N2C=NC(=NC2=O)N)CO
    P(=O)(O)O)O; NC1=NC(=O)N(C=N1)[CH]2C[CH]
    (O)[CH](CO[P](O)(O)=O)O2; NC1=NC(=O)N(C=
    N1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O
    2    		 5-AZA-CYTIDINE-5'MONOPHOSPHATE
    6924 5ND
    ZINC000005777871    		 1 C14 H12 N2 O2 InChI=1S/C14H12N2O2/c17-1
    3-12(15-14(18)16-13)8-9-5
    -6-10-3-1-2-4-11(10)7-9/h
    1-7,12H,8H2,(H2,15,16,17,
    18)/t12-/m1/s1;
    CHRJCAZBQNADBP-GFCCVEGCSA-N    		 O=C1N[CH](Cc2ccc3ccccc3c2)C(=O)N1; O=C1N
    C(=O)C(N1)Cc2ccc3c(c2)cccc3; O=C1N[C@H](
    Cc2ccc3ccccc3c2)C(=O)N1; c1ccc2cc(ccc2c1
    )C[C@@H]3C(=O)NC(=O)N3; c1ccc2cc(ccc2c1)
    CC3C(=O)NC(=O)N3    		 5-(2-NAPHTHYLMETHYL)-D-HYDANTOIN
    6925 5NE
    ZINC000039649381    		 1 C12 H10 O2 InChI=1S/C12H10O2/c1-8-4-
    2-6-10-9(8)5-3-7-11(10)12
    (13)14/h2-7H,1H3,(H,13,14
    );
    VLEZTIKHFUAVRK-UHFFFAOYSA-N    		 Cc1cccc2c1cccc2C(=O)O; Cc1cccc2c1cccc2C(
    O)=O; O=C(O)c1cccc2c1cccc2C    		 5-methylnaphthalene-1-carboxylic acid
    6926 5NF 1 C12 H20 N2 O5 InChI=1S/C12H20N2O5/c1-4-
    6(2)7-8(15)14-12(10(17)13
    -7)9(16)11(3,18)5-19-12/h
    6-7,9,16,18H,4-5H2,1-3H3,
    (H,13,17)(H,14,15)/t6-,7-
    ,9-,11-,12-/m0/s1;
    AXTVENSNWFMLLA-USYUNJQESA-N    		 CC[C@H](C)[C@H]1C(=O)N[C@]2([C@H]([C@@](
    CO2)(C)O)O)C(=O)N1; CC[CH](C)[CH]1NC(=O)
    [C]2(NC1=O)OC[C](C)(O)[CH]2O; CC[C@H](C)
    [C@@H]1NC(=O)[C@@]2(NC1=O)OC[C@](C)(O)[C
    @@H]2O; CCC(C)C1C(=O)NC2(C(C(CO2)(C)O)O)
    C(=O)N1    		 (3S,4S,5S,8S)-8-[(2S)-butan-2-yl]-3-methyl-3,4-bis(oxidanyl)-1-oxa-7,10-diazaspiro[4.5]decane-6,9-dione
    6927 5NG 9 C42 H70 N14 O32 P6 S2 InChI=1S/C42H70N14O32P6S2
    /c1-41(2,15-81-93(75,76)8
    7-91(71,72)79-13-21-29(85
    -89(65,66)67)27(59)39(83-
    21)55-19-53-25-33(43)49-1
    7-51-35(25)55)31(61)37(63
    )47-7-5-23(57)45-9-11-95-
    96-12-10-46-24(58)6-8-48-
    38(64)32(62)42(3,4)16-82-
    94(77,78)88-92(73,74)80-1
    4-22-30(86-90(68,69)70)28
    (60)40(84-22)56-20-54-26-
    34(44)50-18-52-36(26)56/h
    17-22,27-32,39-40,59-62H,
    5-16H2,1-4H3,(H,45,57)(H,
    46,58)(H,47,63)(H,48,64)(
    H,71,72)(H,73,74)(H,75,76
    )(H,77,78)(H2,43,49,51)(H
    2,44,50,52)(H2,65,66,67)(
    H2,68,69,70)/t21-,22?,27-
    ,28-,29-,30?,31+,32+,39-,
    40-/m1/s1;
    YAISMNQCMHVVLO-BJLFRJKCSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCSSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O
    )OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)
    OP(=O)(O)O)O)O; CC(C)(CO[P](O)(=O)O[P](O
    )(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)
    =O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)
    NCCSSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P]
    (O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[C
    H]4O[P](O)(O)=O)n5cnc6c(N)ncnc56; CC(C)(
    COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H](
    [C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C
    @H](C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C
    @@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]4[
    C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)OP
    (=O)(O)O)O)O; CC(C)(CO[P](O)(=O)O[P](O)(
    =O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)
    (O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCC
    C(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C
    )CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([
    C@H](O)[C@@H]4O[P](O)(O)=O)n5cnc6c(N)ncn
    c56    		 [[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-4-[[3-[2-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate;
    CoA-disulfide
    6928 5NH
    ZINC000058627098    		 1 C39 H58 N6 O8 InChI=1S/C39H58N6O8/c1-7-
    8-19-28(33(47)35(49)40-23
    -29(46)42-30(36(50)44(5)6
    )24-15-11-9-12-16-24)41-3
    4(48)32-26-20-21-27(22-26
    )45(32)37(51)31(25-17-13-
    10-14-18-25)43-38(52)53-3
    9(2,3)4/h9,11-12,15-16,25
    -28,30-32H,7-8,10,13-14,1
    7-23H2,1-6H3,(H,40,49)(H,
    41,48)(H,42,46)(H,43,52)/
    t26-,27+,28-,30-,31-,32-/
    m0/s1;
    YGRWTFVDMXHDOB-KTARVVEZSA-N    		 CCCCC(C(=O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)
    N(C)C)NC(=O)C2C3CCC(C3)N2C(=O)C(C4CCCCC4
    )NC(=O)OC(C)(C)C; CCCC[C@H](NC(=O)[C@@H]
    1[C@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)OC
    (C)(C)C)C3CCCCC3)C(=O)C(=O)NCC(=O)N[C@H]
    (C(=O)N(C)C)c4ccccc4; CCCC[C@@H](C(=O)C(
    =O)NCC(=O)N[C@@H](c1ccccc1)C(=O)N(C)C)NC
    (=O)[C@@H]2[C@H]3CC[C@H](C3)N2C(=O)[C@H]
    (C4CCCCC4)NC(=O)OC(C)(C)C; CCCC[CH](NC(=
    O)[CH]1[CH]2CC[CH](C2)N1C(=O)[CH](NC(=O)
    OC(C)(C)C)C3CCCCC3)C(=O)C(=O)NCC(=O)N[CH
    ](C(=O)N(C)C)c4ccccc4; O=C(N2C(C(=O)NC(C
    (=O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)N(C)C)C
    CCC)C3CC2CC3)C(NC(=O)OC(C)(C)C)C4CCCCC4
    6929 5NI
    CHEMBL165372
    DB04534
    ZINC000000156104    		 5 C7 H5 N3 O2 InChI=1S/C7H5N3O2/c11-10(
    12)6-1-2-7-5(3-6)4-8-9-7/
    h1-4H,(H,8,9);
    WSGURAYTCUVDQL-UHFFFAOYSA-N    		 [O-][N+](=O)c1ccc2[nH]ncc2c1; c1cc2c(cc1
    [N+](=O)[O-])cn[nH]2; [O-][N+](=O)c1cc2c
    (cc1)nnc2    		 5-NITROINDAZOLE
    6930 5NJ
    ZINC000584904854    		 2 C13 H18 N O8 P InChI=1S/C13H18NO8P/c1-8-
    13(18)11(4-2-10(15)3-5-12
    (16)17)9(6-14-8)7-22-23(1
    9,20)21/h6,18H,2-5,7H2,1H
    3,(H,16,17)(H2,19,20,21);
    QNTFLQLZXLXUGE-UHFFFAOYSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CCC(=O)CCC(=O)O
    )O; Cc1ncc(CO[P](O)(O)=O)c(CCC(=O)CCC(O)
    =O)c1O    		 6-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-4-oxidanylidene-hexanoic acid
    6931 5NK
    CHEMBL242456
    ZINC000022451904    		 3 C22 H30 N6 O InChI=1S/C22H30N6O/c1-15-
    4-3-5-19-21(15)26-22(25-1
    7-8-11-27(12-9-17)13-10-2
    3)28(19)14-18-20(29)7-6-1
    6(2)24-18/h3-7,17,29H,8-1
    4,23H2,1-2H3,(H,25,26);
    RDQSNNMSDOHAPG-UHFFFAOYSA-N    		 Cc1ccc(O)c(Cn2c(NC3CCN(CCN)CC3)nc4c(C)cc
    cc24)n1; Cc1cccc2c1nc(n2Cc3c(ccc(n3)C)O)
    NC4CCN(CC4)CCN    		 2-[[2-[[1-(2-azanylethyl)piperidin-4-yl]amino]-4-methyl-benzimidazol-1-yl]methyl]-6-methyl-pyridin-3-ol;
    JNJ-2408068
    6932 5NL
    ZINC000005777875    		 1 C14 H12 N2 O2 InChI=1S/C14H12N2O2/c17-1
    3-12(15-14(18)16-13)8-9-5
    -6-10-3-1-2-4-11(10)7-9/h
    1-7,12H,8H2,(H2,15,16,17,
    18)/t12-/m0/s1;
    CHRJCAZBQNADBP-LBPRGKRZSA-N    		 O=C1N[CH](Cc2ccc3ccccc3c2)C(=O)N1; O=C1N
    C(=O)C(N1)Cc2ccc3c(c2)cccc3; c1ccc2cc(cc
    c2c1)CC3C(=O)NC(=O)N3; c1ccc2cc(ccc2c1)C
    [C@H]3C(=O)NC(=O)N3; O=C1N[C@@H](Cc2ccc3
    ccccc3c2)C(=O)N1    		 5-(2-NAPHTHYLMETHYL)-L-HYDANTOIN
    6933 5NM
    ZINC000205349382    		 1 C21 H22 Br N5 O3 S InChI=1S/C21H22BrN5O3S/c1
    -31(29,30)10-2-9-25-17-6-
    3-14(22)11-16(17)24-20(25
    )13-26-19-12-23-8-7-18(19
    )27(21(26)28)15-4-5-15/h3
    ,6-8,11-12,15H,2,4-5,9-10
    ,13H2,1H3;
    WHMBFIMJAWFSJJ-UHFFFAOYSA-N    		 C[S](=O)(=O)CCCn1c(CN2C(=O)N(C3CC3)c4ccn
    cc24)nc5cc(Br)ccc15; CS(=O)(=O)CCCn1c2cc
    c(cc2nc1CN3c4cnccc4N(C3=O)C5CC5)Br    		 3-[[5-bromanyl-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-cyclopropyl-imidazo[4,5-c]pyridin-2-one;
    JNJ-49153390
    6934 5NN
    CHEMBL2414043
    ZINC000096282484    		 2 C15 H12 N2 O InChI=1S/C15H12N2O/c16-13
    -8-4-7-11-12(13)9-14(17-1
    5(11)18)10-5-2-1-3-6-10/h
    1-9H,16H2,(H,17,18);
    RGSDXZQBZQATQJ-UHFFFAOYSA-N    		 O=C2c3cccc(c3C=C(c1ccccc1)N2)N; c1ccc(cc
    1)C2=Cc3c(cccc3N)C(=O)N2; Nc1cccc2C(=O)N
    C(=Cc12)c3ccccc3    		 5-AMINO-3-PHENYL-1,2-DIHYDROISOQUINOLIN-1-ONE
    6935 5NO
    CHEMBL243876
    ZINC000028820871    		 0 C21 H23 N5 O2 InChI=1S/C21H23N5O2/c27-1
    2-4-3-11-24-17-6-2-1-5-16
    (17)23-20(24)14-25-19-13-
    22-10-9-18(19)26(21(25)28
    )15-7-8-15/h1-2,5-6,9-10,
    13,15,27H,3-4,7-8,11-12,1
    4H2;
    KSHJXDWYTZJUEI-UHFFFAOYSA-N    		 OCCCCn1c(CN2C(=O)N(C3CC3)c4ccncc24)nc5cc
    ccc15; c1ccc2c(c1)nc(n2CCCCO)CN3c4cnccc4
    N(C3=O)C5CC5    		 1-cyclopropyl-3-[[1-(4-oxidanylbutyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one;
    BMS-433771
    6936 5NP
    CHEMBL3393656
    ZINC000115087175    		 1 C21 H15 Cl N4 O2 InChI=1S/C21H15ClN4O2/c22
    -16-5-3-15(4-6-16)21-18-1
    3-24-9-7-17(18)20(28)26(2
    1)11-10-25(21)19(27)14-2-
    1-8-23-12-14/h1-9,12-13H,
    10-11H2/t21-/m0/s1;
    QZSZPSDRJPPZDZ-NRFANRHFSA-N    		 c1cc(cnc1)C(=O)N2CCN3C2(c4cnccc4C3=O)c5c
    cc(cc5)Cl; Clc1ccc(cc1)[C@]23N(CCN2C(=O)
    c4ccncc34)C(=O)c5cccnc5; Clc1ccc(cc1)[C]
    23N(CCN2C(=O)c4ccncc34)C(=O)c5cccnc5; c1
    cc(cnc1)C(=O)N2CCN3[C@]2(c4cnccc4C3=O)c5
    ccc(cc5)Cl    		 (9~{b}~{R})-9~{b}-(4-chlorophenyl)-1-pyridin-3-ylcarbonyl-2,3-dihydroimidazo[5,6]pyrrolo[1,2-~{a}]pyridin-5-one;
    BTA-9881
    6937 5NQ
    CHEMBL3774931
    ZINC000068716836    		 4 C23 H32 N8 O2 S InChI=1S/C23H32N8O2S/c1-6
    -9-11-16-14(4)24-21-27-22
    (28-31(21)15(16)5)34-13-1
    7-25-19-18(29(17)8-3)20(3
    2)26-23(33)30(19)12-10-7-
    2/h6-13H2,1-5H3,(H,26,32,
    33);
    FTDVJTZJKKOHSY-UHFFFAOYSA-N    		 CCCCN1C(=O)NC(=O)c2n(CC)c(CSc3nn4c(C)c(C
    CCC)c(C)nc4n3)nc12; CCCCc1c(nc2nc(nn2c1C
    )SCc3nc4c(n3CC)C(=O)NC(=O)N4CCCC)C    		 3-butyl-8-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione
    6938 5NR
    CHEMBL3780926
    ZINC000019367229    		 6 C14 H22 N2 InChI=1S/C14H22N2/c15-8-1
    1-16-9-6-14(7-10-16)12-13
    -4-2-1-3-5-13/h1-5,14H,6-
    12,15H2;
    PCNDXYHWLSHXMV-UHFFFAOYSA-N    		 c1ccc(cc1)CC2CCN(CC2)CCN; NCCN1CCC(CC1)C
    c2ccccc2    		 2-[4-(phenylmethyl)piperidin-1-yl]ethanamine
    6939 5NS
    CHEMBL589370
    DB07176
    ZINC000001683633    		 3 C10 H9 N O3 S InChI=1S/C10H9NO3S/c11-9-
    5-1-4-8-7(9)3-2-6-10(8)15
    (12,13)14/h1-6H,11H2,(H,1
    2,13,14);
    DQNAQOYOSRJXFZ-UHFFFAOYSA-N    		 Nc1cccc2c1cccc2[S](O)(=O)=O; O=S(=O)(O)c
    1cccc2c1cccc2N; c1cc2c(cccc2S(=O)(=O)O)c
    (c1)N    		 5-aminonaphthalene-1-sulfonic acid
    6940 5NT
    ZINC000584905061    		 1 C11 H15 N5 O3 InChI=1S/C11H15N5O3/c12-1
    1-15-8-5(2-13-9(8)10(19)1
    6-11)7-6(18)1-4(3-17)14-7
    /h2,4,6-7,13-14,17-18H,1,
    3H2,(H3,12,15,16,19)/t4-,
    6+,7-/m0/s1;
    ZIWDWRULEXWPGT-JHYUDYDFSA-N    		 NC1=Nc2c(c[nH]c2C(=O)N1)[C@@H]3N[C@H](CO
    )C[C@H]3O; c1c(c2c([nH]1)C(=O)NC(=N2)N)[
    C@H]3[C@@H](C[C@H](N3)CO)O; c1c(c2c([nH]
    1)C(=O)NC(=N2)N)C3C(CC(N3)CO)O; NC1=Nc2c
    (c[nH]c2C(=O)N1)[CH]3N[CH](CO)C[CH]3O    		 2-azanyl-7-[(2~{S},3~{R},5~{S})-5-(hydroxymethyl)-3-oxidanyl-pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
    6941 5NU
    CHEMBL323780
    ZINC000000967347    		 6 C4 H3 N3 O4 InChI=1S/C4H3N3O4/c8-3-2(
    7(10)11)1-5-4(9)6-3/h1H,(
    H2,5,6,8,9);
    TUARVSWVPPVUGS-UHFFFAOYSA-N    		 C1=C(C(=O)NC(=O)N1)[N+](=O)[O-]; O=C1C([
    N+]([O-])=O)=CNC(=O)N1; [O-][N+](=O)C1=C
    NC(=O)NC1=O    		 5-nitrouracil
    6942 5NV
    CHEMBL3774900
    ZINC000263620542    		 1 C17 H17 Cl N8 O2 S InChI=1S/C17H17ClN8O2S/c1
    -2-25-11(8-29-16-22-15(19
    )23-24-16)20-13-12(25)14(
    27)21-17(28)26(13)7-9-3-5
    -10(18)6-4-9/h3-6H,2,7-8H
    2,1H3,(H,21,27,28)(H3,19,
    22,23,24);
    HZXIXZPCCYPTDC-UHFFFAOYSA-N    		 CCn1c(CSc2[nH]nc(N)n2)nc3N(Cc4ccc(Cl)cc4
    )C(=O)NC(=O)c13; CCn1c(nc2c1C(=O)NC(=O)N
    2Cc3ccc(cc3)Cl)CSc4[nH]nc(n4)N    		 8-[(3-azanyl-1~{H}-1,2,4-triazol-5-yl)sulfanylmethyl]-3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione
    6943 5NW
    CHEMBL3809252
    ZINC000207627959    		 1 C23 H27 N7 O InChI=1S/C23H27N7O/c1-23(
    2,3)14-26-21-20-16(8-9-24
    -21)11-25-22(29-20)28-18-
    7-6-15(10-19(18)31-5)17-1
    2-27-30(4)13-17/h6-13H,14
    H2,1-5H3,(H,24,26)(H,25,2
    8,29);
    WSTCEYSBWKYEDE-UHFFFAOYSA-N    		 CC(C)(C)CNc1c2c(ccn1)cnc(n2)Nc3ccc(cc3OC
    )c4cnn(c4)C; COc1cc(ccc1Nc2ncc3ccnc(NCC(
    C)(C)C)c3n2)c4cnn(C)c4    		 N2-(2-Methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl)-N8-neopentylpyrido[3,4-d]pyrimidine-2,8-diamine
    6944 5NX
    CHEMBL5278209
    ZINC000584904786    		 1 C21 H20 Cl N6 O7 InChI=1S/C21H19ClN6O7/c22
    -9-3-1-2-8(4-9)6-27-7-28(
    18-12(27)19(34)26-21(23)2
    5-18)20-17(33)13(29)10(35
    -20)5-24-11-14(30)16(32)1
    5(11)31/h1-4,7,10,13,17,2
    0,29,33H,5-6H2,(H4-,23,24
    ,25,26,30,31,32,34)/p+1/t
    10-,13-,17-,20-/m1/s1;
    IHSJKXMUPLBBMG-PRXMSPFESA-O    		 c1cc(cc(c1)Cl)C[n+]2cn(c3c2C(=O)NC(=N3)N
    )[C@H]4[C@@H]([C@@H]([C@H](O4)CNC5=C(C(=
    O)C5=O)O)O)O; NC1=Nc2n(c[n+](Cc3cccc(Cl)
    c3)c2C(=O)N1)[CH]4O[CH](CNC5=C(O)C(=O)C5
    =O)[CH](O)[CH]4O; NC1=Nc2n(c[n+](Cc3cccc
    (Cl)c3)c2C(=O)N1)[C@@H]4O[C@H](CNC5=C(O)
    C(=O)C5=O)[C@@H](O)[C@H]4O; c1cc(cc(c1)C
    l)C[n+]2cn(c3c2C(=O)NC(=N3)N)C4C(C(C(O4)
    CNC5=C(C(=O)C5=O)O)O)O    		 3-[[(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-7-[(3-chlorophenyl)methyl]-6-oxidanylidene-1~{H}-purin-7-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-4-oxidanyl-cyclobut-3-ene-1,2-dione
    6945 5NY
    ZINC000263621069    		 1 C29 H24 Cl N9 O InChI=1S/C29H24ClN9O/c1-1
    8-7-10-24-22(13-18)26(27-
    34-36-37-35-27)25-11-12-2
    9(15-39(24)25,19-5-3-2-4-
    6-19)33-28(40)21-9-8-20(1
    4-23(21)30)38-16-31-32-17
    -38/h2-10,13-14,16-17H,11
    -12,15H2,1H3,(H,33,40)(H,
    34,35,36,37)/t29-/m1/s1;
    TUCDMISJVGVBLL-GDLZYMKVSA-N    		 Cc1ccc2c(c1)c(c3n2C[C@](CC3)(c4ccccc4)NC
    (=O)c5ccc(cc5Cl)n6cnnc6)c7[nH]nnn7; Cc1c
    cc2n3C[C](CCc3c(c4[nH]nnn4)c2c1)(NC(=O)c
    5ccc(cc5Cl)n6cnnc6)c7ccccc7; Cc1ccc2n3C[
    C@@](CCc3c(c4[nH]nnn4)c2c1)(NC(=O)c5ccc(
    cc5Cl)n6cnnc6)c7ccccc7; Cc1ccc2c(c1)c(c3
    n2CC(CC3)(c4ccccc4)NC(=O)c5ccc(cc5Cl)n6c
    nnc6)c7[nH]nnn7    		 2-chloranyl-~{N}-[(7~{S})-2-methyl-7-phenyl-10-(1~{H}-1,2,3,4-tetrazol-5-yl)-8,9-dihydro-6~{H}-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide
    6946 5NZ
    CHEMBL4239268
    ZINC000161628580    		 4 C41 H43 N8 InChI=1S/C41H42N8/c42-29-
    18-20-32-33-21-19-30(43)2
    6-39(33)48(41(36(32)25-29
    )28-11-3-1-4-12-28)23-10-
    2-5-13-31-27-45-47-49(31)
    24-22-44-40-34-14-6-8-16-
    37(34)46-38-17-9-7-15-35(
    38)40/h1,3-4,6,8,11-12,14
    ,16,18-21,25-27,43H,2,5,7
    ,9-10,13,15,17,22-24,42H2
    ,(H,44,46)/p+1;
    ALUZXISFDWHPFA-UHFFFAOYSA-O    		 c1ccc(cc1)c2c3cc(ccc3c4ccc(cc4[n+]2CCCCC
    c5cnnn5CCNc6c7ccccc7nc8c6CCCC8)N)N; Nc1c
    cc2c3ccc(N)cc3[n+](CCCCCc4cnnn4CCNc5c6CC
    CCc6nc7ccccc57)c(c8ccccc8)c2c1    		 6-phenyl-5-[5-[3-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pentyl]phenanthridin-5-ium-3,8-diamine
    6947 5O0
    CHEMBL3959384
    ZINC000584904781    		 1 C20 H16 Cl N3 O6 S InChI=1S/C20H16ClN3O6S/c2
    1-13-6-9-18(17(22)10-13)2
    4-20(27)23-14-2-1-3-16(11
    -14)31(28,29)30-15-7-4-12
    (5-8-15)19(25)26/h1-11H,2
    2H2,(H,25,26)(H2,23,24,27
    );
    HGNQXSWLGVYPCQ-UHFFFAOYSA-N    		 Nc1cc(Cl)ccc1NC(=O)Nc2cccc(c2)[S](=O)(=O
    )Oc3ccc(cc3)C(O)=O; c1cc(cc(c1)S(=O)(=O)
    Oc2ccc(cc2)C(=O)O)NC(=O)Nc3ccc(cc3N)Cl    		 4-[3-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]phenyl]sulfonyloxybenzoic acid
    6948 5O1
    CHEMBL3808500
    ZINC000207617169    		 1 C24 H27 N7 O InChI=1S/C24H27N7O/c1-31-
    15-18(14-27-31)16-8-9-20(
    21(12-16)32-2)29-24-26-13
    -17-10-11-25-23(22(17)30-
    24)28-19-6-4-3-5-7-19/h8-
    15,19H,3-7H2,1-2H3,(H,25,
    28)(H,26,29,30);
    DIBCUQSRSKMAFL-UHFFFAOYSA-N    		 COc1cc(ccc1Nc2ncc3ccnc(NC4CCCCC4)c3n2)c5
    cnn(C)c5; Cn1cc(cn1)c2ccc(c(c2)OC)Nc3ncc
    4ccnc(c4n3)NC5CCCCC5    		 ~{N}8-cyclohexyl-~{N}2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
    6949 5O2
    ZINC000162602401    		 4 C41 H43 N8 InChI=1S/C41H42N8/c42-29-
    18-20-32-33-21-19-30(43)2
    6-39(33)49(41(36(32)25-29
    )28-11-3-1-4-12-28)23-10-
    2-5-13-31-27-48(47-46-31)
    24-22-44-40-34-14-6-8-16-
    37(34)45-38-17-9-7-15-35(
    38)40/h1,3-4,6,8,11-12,14
    ,16,18-21,25-27,43H,2,5,7
    ,9-10,13,15,17,22-24,42H2
    ,(H,44,45)/p+1;
    XIORYVGXAQRYQA-UHFFFAOYSA-O    		 c1ccc(cc1)c2c3cc(ccc3c4ccc(cc4[n+]2CCCCC
    c5cn(nn5)CCNc6c7ccccc7nc8c6CCCC8)N)N; Nc
    1ccc2c3ccc(N)cc3[n+](CCCCCc4cn(CCNc5c6CC
    CCc6nc7ccccc57)nn4)c(c8ccccc8)c2c1    		 6-phenyl-5-[5-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pentyl]phenanthridin-5-ium-3,8-diamine;
    anti TZ2PA5
    6950 5O3
    CHEMBL3890313
    ZINC000584904773    		 1 C20 H17 Cl N4 O5 S InChI=1S/C20H17ClN4O5S/c2
    1-13-6-9-18(17(22)10-13)2
    4-20(28)23-15-2-1-3-16(11
    -15)31(29,30)25-14-7-4-12
    (5-8-14)19(26)27/h1-11,25
    H,22H2,(H,26,27)(H2,23,24
    ,28);
    DIJKNPFEDYLJPV-UHFFFAOYSA-N    		 c1cc(cc(c1)S(=O)(=O)Nc2ccc(cc2)C(=O)O)NC
    (=O)Nc3ccc(cc3N)Cl; Nc1cc(Cl)ccc1NC(=O)N
    c2cccc(c2)[S](=O)(=O)Nc3ccc(cc3)C(O)=O    		 4-[[3-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]phenyl]sulfonylamino]benzoic acid
    6951 5O4
    CHEMBL3809487
    ZINC000584904774    		 1 C16 H11 N3 O InChI=1S/C16H11N3O/c1-2-4
    -11(5-3-1)16-14-13(18-19-
    16)6-8-17-15(14)12-7-9-20
    -10-12/h1-10H,(H,18,19);
    DRFVQTUGIGMXRH-UHFFFAOYSA-N    		 c1ccc(cc1)c2c3c(ccnc3c4ccoc4)n[nH]2; [nH
    ]1nc2ccnc(c3cocc3)c2c1c4ccccc4    		 4-(furan-3-yl)-3-phenyl-2~{H}-pyrazolo[4,3-c]pyridine
    6952 5O5
    ZINC000041291718    		 1 C8 H6 Cl2 N4 O InChI=1S/C8H6Cl2N4O/c9-6-
    2-1-5(3-7(6)10)15-4-8-11-
    13-14-12-8/h1-3H,4H2,(H,1
    1,12,13,14);
    ZOGKJMQMVBATST-UHFFFAOYSA-N    		 Clc1ccc(OCc2[nH]nnn2)cc1Cl; c1cc(c(cc1OC
    c2[nH]nnn2)Cl)Cl    		 5-[[3,4-bis(chloranyl)phenoxy]methyl]-1~{H}-1,2,3,4-tetrazole
    6953 5O6
    ZINC000005046521    		 2 C11 H12 O3 InChI=1S/C11H12O3/c1-8(7-
    11(12)13)9-3-5-10(14-2)6-
    4-9/h3-7H,1-2H3,(H,12,13)
    /b8-7+;
    FUINODAYLGQWJL-BQYQJAHWSA-N    		 C/C(=C\C(=O)O)/c1ccc(cc1)OC; COc1ccc(cc1
    )C(C)=CC(O)=O; COc1ccc(cc1)\C(C)=C\C(O)=
    O; CC(=CC(=O)O)c1ccc(cc1)OC    		 (~{E})-3-(4-methoxyphenyl)but-2-enoic acid
    6954 5O7
    CHEMBL3810175
    ZINC000584905042    		 1 C19 H18 N6 O2 InChI=1S/C19H18N6O2/c1-25
    -11-13(10-22-25)17-18-12(
    6-7-20-17)9-21-19(24-18)2
    3-15-5-4-14(26-2)8-16(15)
    27-3/h4-11H,1-3H3,(H,21,2
    3,24);
    YOEFXWPAQVJLHB-UHFFFAOYSA-N    		 COc1ccc(Nc2ncc3ccnc(c4cnn(C)c4)c3n2)c(OC
    )c1; Cn1cc(cn1)c2c3c(ccn2)cnc(n3)Nc4ccc(
    cc4OC)OC    		 ~{N}-(2,4-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine
    6955 5O8
    CHEMBL5282449
    ZINC000584904816    		 2 C18 H20 F3 N6 O6 S InChI=1S/C18H19F3N6O6S/c1
    9-18(20,21)34(31,32)23-6-
    10-12(28)13(29)16(33-10)2
    7-8-26(7-9-4-2-1-3-5-9)11
    -14(27)24-17(22)25-15(11)
    30/h1-5,8,10,12-13,16,23,
    28-29H,6-7H2,(H2-,22,24,2
    5,30)/p+1/t10-,12-,13-,16
    -/m1/s1;
    NMFHLBUCTTXCHX-XNIJJKJLSA-O    		 c1ccc(cc1)C[n+]2cn(c3c2C(=O)NC(=N3)N)[C@
    H]4[C@@H]([C@@H]([C@H](O4)CNS(=O)(=O)C(F
    )(F)F)O)O; c1ccc(cc1)C[n+]2cn(c3c2C(=O)N
    C(=N3)N)C4C(C(C(O4)CNS(=O)(=O)C(F)(F)F)O
    )O; NC1=Nc2n(c[n+](Cc3ccccc3)c2C(=O)N1)[
    CH]4O[CH](CN[S](=O)(=O)C(F)(F)F)[CH](O)[
    CH]4O; NC1=Nc2n(c[n+](Cc3ccccc3)c2C(=O)N
    1)[C@@H]4O[C@H](CN[S](=O)(=O)C(F)(F)F)[C
    @@H](O)[C@H]4O    		 ~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-6-oxidanylidene-7-(phenylmethyl)-1~{H}-purin-7-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-1,1,1-tris(fluoranyl)methanesulfonamide
    6956 5OA
    CHEMBL4473316
    ZINC000003966618    		 2 C16 H19 Cl2 N5 InChI=1S/C16H19Cl2N5/c1-9
    -7-23(8-10(2)21-9)16-20-6
    -12(15(19)22-16)11-4-3-5-
    13(17)14(11)18/h3-6,9-10,
    21H,7-8H2,1-2H3,(H2,19,20
    ,22)/t9-,10+;
    SKFRRNOLFFQBQU-AOOOYVTPSA-N    		 C[CH]1CN(C[CH](C)N1)c2ncc(c(N)n2)c3cccc(
    Cl)c3Cl; C[C@@H]1CN(C[C@@H](N1)C)c2ncc(c
    (n2)N)c3cccc(c3Cl)Cl; C[C@H]1CN(C[C@@H](
    C)N1)c2ncc(c(N)n2)c3cccc(Cl)c3Cl; CC1CN(
    CC(N1)C)c2ncc(c(n2)N)c3cccc(c3Cl)Cl    		 5-[2,3-bis(chloranyl)phenyl]-2-[(3~{R},5~{S})-3,5-dimethylpiperazin-1-yl]pyrimidin-4-amine;
    SHP836
    6957 5OB
    CHEMBL449325
    DB04130
    ZINC000005424660    		 5 C8 H8 N2 O InChI=1S/C8H8N2O/c1-11-6-
    2-3-7-8(4-6)10-5-9-7/h2-5
    H,1H3,(H,9,10);
    ILMHAGCURJPNRZ-UHFFFAOYSA-N    		 COc1ccc2c(c1)[nH]cn2; n2c1ccc(OC)cc1nc2;
    COc1ccc2nc[nH]c2c1    		 5-METHOXYBENZIMIDAZOLE
    6958 5OC
    ZINC000098208523    		 0 C9 H14 N3 O8 P InChI=1S/C9H14N3O8P/c10-8
    -5(14)2-12(9(15)11-8)7-1-
    4(13)6(20-7)3-19-21(16,17
    )18/h2,4,6-7,13-14H,1,3H2
    ,(H2,10,11,15)(H2,16,17,1
    8)/t4-,6+,7+/m0/s1;
    IHMAXICTBCXOER-UBKIQSJTSA-N    		 C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)O
    )COP(=O)(O)O)O; O=P(O)(O)OCC2OC(N1C(=O)N
    =C(N)C(O)=C1)CC2O; C1C(C(OC1N2C=C(C(=NC2
    =O)N)O)COP(=O)(O)O)O; NC1=NC(=O)N(C=C1O)
    [CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2; NC1=
    NC(=O)N(C=C1O)[C@H]2C[C@H](O)[C@@H](CO[P
    ](O)(O)=O)O2    		 2'-deoxy-5-hydroxycytidine 5'-(dihydrogen phosphate)
    6959 5OD
    CHEMBL4060033
    ZINC000521836467    		 14 C16 H19 Cl2 N5 InChI=1S/C16H19Cl2N5/c1-1
    6(20)5-7-23(8-6-16)12-9-2
    1-14(15(19)22-12)10-3-2-4
    -11(17)13(10)18/h2-4,9H,5
    -8,20H2,1H3,(H2,19,22);
    YGUFCDOEKKVKJK-UHFFFAOYSA-N    		 CC1(N)CCN(CC1)c2cnc(c(N)n2)c3cccc(Cl)c3C
    l; CC1(CCN(CC1)c2cnc(c(n2)N)c3cccc(c3Cl)
    Cl)N    		 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine;
    SHP099
    6960 5OE
    CHEMBL3809656
    ZINC000207610905    		 1 C22 H20 N8 O InChI=1S/C22H20N8O/c1-29-
    12-16(10-25-29)14-4-5-18(
    19(8-14)31-3)27-22-24-9-1
    5-6-7-23-20(21(15)28-22)1
    7-11-26-30(2)13-17/h4-13H
    ,1-3H3,(H,24,27,28);
    WURIOZMXFUGBMX-UHFFFAOYSA-N    		 Cn1cc(cn1)c2ccc(c(c2)OC)Nc3ncc4ccnc(c4n3
    )c5cnn(c5)C; COc1cc(ccc1Nc2ncc3ccnc(c4cn
    n(C)c4)c3n2)c5cnn(C)c5    		 ~{N}-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine
    6961 5OF
    CHEMBL1411440
    ZINC000008652361    		 2 C10 H8 N2 O3 InChI=1S/C10H8N2O3/c13-9(
    14)5-8-6-3-1-2-4-7(6)10(1
    5)12-11-8/h1-4H,5H2,(H,12
    ,15)(H,13,14);
    ZEDQLIHBPGNGEC-UHFFFAOYSA-N    		 OC(=O)CC1=NNC(=O)c2ccccc12; c1ccc2c(c1)C
    (=NNC2=O)CC(=O)O    		 2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanoic acid
    6962 5OG
    CHEMBL408513
    DB05015
    ZINC000003818726    		 2 C15 H14 N2 O4 S InChI=1S/C15H14N2O4S/c18-
    15(16-19)10-9-12-5-4-8-14
    (11-12)22(20,21)17-13-6-2
    -1-3-7-13/h1-11,17,19H,(H
    ,16,18)/b10-9+;
    NCNRHFGMJRPRSK-MDZDMXLPSA-N    		 c1ccc(cc1)NS(=O)(=O)c2cccc(c2)C=CC(=O)NO
    ; c1ccc(cc1)NS(=O)(=O)c2cccc(c2)/C=C/C(=
    O)NO; ONC(=O)\C=C\c1cccc(c1)[S](=O)(=O)N
    c2ccccc2; ONC(=O)C=Cc1cccc(c1)[S](=O)(=O
    )Nc2ccccc2    		 Belinostat
    6963 5OH 0 C6 H12 N4 O3 InChI=1S/C6H12N4O3/c7-4(5
    (12)13)2-1-3(11)10-6(8)9-
    2/h2-4,11H,1,7H2,(H,12,13
    )(H3,8,9,10)/t2-,3+,4+/m1
    /s1;
    JHJFDHNZNBHFJZ-UZBSEBFBSA-N    		 N[C@@H]([C@H]1C[C@H](O)N=C(N)N1)C(O)=O;
    C1C(NC(=NC1O)N)C(C(=O)O)N; C1[C@@H](NC(=
    N[C@H]1O)N)[C@@H](C(=O)O)N; N[CH]([CH]1C
    [CH](O)N=C(N)N1)C(O)=O    		 (2S)-amino[(4R,6S)-2-amino-6-hydroxy-3,4,5,6-tetrahydropyrimidin-4-yl]ethanoic acid
    6964 5OI
    CHEMBL5208293    		 1 C18 H22 N4 O InChI=1S/C18H22N4O/c1-4-1
    5-13-8-12(17-9-20-10-23-1
    7)5-6-16(13)22-18(21-15)1
    4(19)7-11(2)3/h5-6,8-11,1
    4H,4,7,19H2,1-3H3/t14-/m0
    /s1;
    JYMYPMVQKKTROD-AWEZNQCLSA-N    		 CCc1c2cc(ccc2nc(n1)[C@H](CC(C)C)N)c3cnco
    3; CC(C)CC(N)c1nc(CC)c2cc(ccc2n1)c1cnco1
    ; CCc1nc(nc2ccc(cc12)c3ocnc3)[CH](N)CC(C
    )C; CCc1c2cc(ccc2nc(n1)C(CC(C)C)N)c3cnco
    3; CCc1nc(nc2ccc(cc12)c3ocnc3)[C@@H](N)C
    C(C)C    		 (1S)-1-[4-ethyl-6-(1,3-oxazol-5-yl)quinazolin-2-yl]-3-methylbutan-1-amine
    6965 5OJ
    CHEMBL4066043
    ZINC000143186542    		 3 C17 H18 N2 O4 InChI=1S/C17H18N2O4/c20-1
    1-10-19(15-4-2-1-3-5-15)1
    6(21)12-13-6-8-14(9-7-13)
    17(22)18-23/h1-9,20,23H,1
    0-12H2,(H,18,22);
    RFAZNTABYJYOAR-UHFFFAOYSA-N    		 c1ccc(cc1)N(CCO)C(=O)Cc2ccc(cc2)C(=O)NO;
    OCCN(C(=O)Cc1ccc(cc1)C(=O)NO)c2ccccc2    		 4-[2-[2-hydroxyethyl(phenyl)amino]-2-oxidanylidene-ethyl]-~{N}-oxidanyl-benzamide;
    HPOB
    6966 5OK
    CHEMBL98245
    ZINC000003826235    		 1 C17 H14 N2 O4 S InChI=1S/C17H14N2O4S/c20-
    17(18-21)12-5-4-7-14-8-6-
    9-15(13-14)19-24(22,23)16
    -10-2-1-3-11-16/h1-3,5-6,
    8-13,19,21H,(H,18,20)/b12
    -5+;
    QRPSQQUYPMFERG-LFYBBSHMSA-N    		 ONC(=O)C=CC#Cc1cccc(N[S](=O)(=O)c2ccccc2
    )c1; c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)C#C/C
    =C/C(=O)NO; ONC(=O)/C=C/C#Cc1cccc(N[S](=
    O)(=O)c2ccccc2)c1; c1ccc(cc1)S(=O)(=O)Nc
    2cccc(c2)C#CC=CC(=O)NO    		 Oxamflatin
    6967 5OL
    ZINC000584904961    		 0 C8 H18 N2 O4 InChI=1S/C8H18N2O4/c1-8(1
    3,14)10-5-3-2-4-6(9)7(11)
    12/h6,10,13-14H,2-5,9H2,1
    H3,(H,11,12)/t6-/m0/s1;
    VPMDIAZXPVLBIV-LURJTMIESA-N    		 CC(NCCCCC(C(=O)O)N)(O)O; CC(O)(O)NCCCC[C
    H](N)C(O)=O; CC(NCCCC[C@@H](C(=O)O)N)(O)
    O; CC(O)(O)NCCCC[C@H](N)C(O)=O; C(CCCCNC
    (C)(O)O)(C(=O)O)N    		 N~6~-(1,1-dihydroxyethyl)-L-lysine
    6968 5OM
    ZINC000584904930    		 0 C10 H19 N O5 InChI=1S/C10H19NO5/c11-7(
    9(12)13)4-2-1-3-5-10(14,1
    5)8-6-16-8/h7-8,14-15H,1-
    6,11H2,(H,12,13)/t7-,8-/m
    0/s1;
    UAOBJHWYYLJIHG-YUMQZZPRSA-N    		 C1C(O1)C(CCCCCC(C(=O)O)N)(O)O; C1[C@H](O
    1)C(CCCCC[C@@H](C(=O)O)N)(O)O; OC(CCCCCC
    (N)C(=O)O)(O)C1OC1; N[CH](CCCCCC(O)(O)[C
    H]1CO1)C(O)=O; N[C@@H](CCCCCC(O)(O)[C@@H
    ]1CO1)C(O)=O    		 (2S)-2-amino-8,8-dihydroxy-8-[(2S)-oxiran-2-yl]octanoic acid
    6969 5ON
    ZINC000584904826    		 2 C18 H16 O5 InChI=1S/C18H16O5/c19-17(
    20)8-7-13-3-2-6-16(10-13)
    23-12-15-5-1-4-14(9-15)11
    -18(21)22/h1-10H,11-12H2,
    (H,19,20)(H,21,22)/b8-7+;
    OEFDOGJCFYDFNL-BQYQJAHWSA-N    		 c1cc(cc(c1)COc2cccc(c2)/C=C/C(=O)O)CC(=O
    )O; OC(=O)Cc1cccc(COc2cccc(C=CC(O)=O)c2)
    c1; c1cc(cc(c1)COc2cccc(c2)C=CC(=O)O)CC(
    =O)O; OC(=O)Cc1cccc(COc2cccc(/C=C/C(O)=O
    )c2)c1    		 (~{E})-3-[3-[[3-(2-hydroxy-2-oxoethyl)phenyl]methoxy]phenyl]prop-2-enoic acid
    6970 5OO
    ZINC000000056451    		 2 C9 H6 Cl2 O2 InChI=1S/C9H6Cl2O2/c10-7-
    3-1-6(8(11)5-7)2-4-9(12)1
    3/h1-5H,(H,12,13)/b4-2+;
    MEBWABJHRAYGFW-DUXPYHPUSA-N    		 c1cc(c(cc1Cl)Cl)/C=C/C(=O)O; c1cc(c(cc1C
    l)Cl)C=CC(=O)O; OC(=O)C=Cc1ccc(Cl)cc1Cl;
    OC(=O)/C=C/c1ccc(Cl)cc1Cl    		 (~{E})-3-(2,4-dichlorophenyl)prop-2-enoic acid
    6971 5OP
    DB07177    		 5 C20 H30 O5 InChI=1S/C20H30O5/c1-2-3-
    6-9-15(21)12-13-17-16(18(
    22)14-19(17)23)10-7-4-5-8
    -11-20(24)25/h4,7,12-13,1
    6-17,19,23H,2-3,5-6,8-11,
    14H2,1H3,(H,24,25)/b7-4?,
    13-12+;
    YRTJDWROBKPZNV-SFTOQRQMSA-N    		 CCCCCC(=O)\C=C\[C@@H]1[C@@H](CC(=O)[C@H]
    1CC=CCCCC(=O)O)O; CCCCCC(=O)C=C[CH]1C(O)
    CC(=O)[CH]1CC=CCCCC(O)=O; CCCCCC(=O)C=CC
    1C(CC(=O)C1CC=CCCCC(=O)O)O; CCCCCC(=O)\C
    =C\[C@@H]1C(O)CC(=O)[C@H]1CC=CCCCC(O)=O;
    O=C(O)CCC/C=C/CC1C(=O)CC(O)C1\C=C\C(=O)
    CCCCC    		 (5E,13E)-11-HYDROXY-9,15-DIOXOPROSTA-5,13-DIEN-1-OIC ACID;
    15-OXO-PGE2
    6972 5OQ
    CHEMBL3809446
    ZINC000207610643    		 1 C21 H20 N4 O2 InChI=1S/C21H20N4O2/c1-25
    -13-15(12-23-25)17-6-4-5-
    14-11-22-21(10-18(14)17)2
    4-19-8-7-16(26-2)9-20(19)
    27-3/h4-13H,1-3H3,(H,22,2
    4);
    SEROCBXXHACDIM-UHFFFAOYSA-N    		 COc1ccc(Nc2cc3c(cccc3c4cnn(C)c4)cn2)c(OC
    )c1; Cn1cc(cn1)c2cccc3c2cc(nc3)Nc4ccc(cc
    4OC)OC    		 ~{N}-(2,4-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine
    6973 5OR
    ZINC000584905036    		 2 C13 H9 I N2 O2 InChI=1S/C13H9IN2O2/c14-1
    3-12(8-1-3-9(17)4-2-8)15-
    11-6-5-10(18)7-16(11)13/h
    1-7,17-18H;
    YMNZZVKKQMNXQS-UHFFFAOYSA-N    		 c1cc(ccc1c2c(n3cc(ccc3n2)O)I)O; Oc1ccc(c
    c1)c2nc3ccc(O)cn3c2I    		 2-(4-hydroxyphenyl)-3-iodanyl-imidazo[1,2-a]pyridin-6-ol
    6974 5OS
    CHEMBL2332590
    ZINC000095590211    		 2 C16 H10 Cl2 O3 InChI=1S/C16H10Cl2O3/c17-
    15-5-9(19)1-3-11(15)13-7-
    21-8-14(13)12-4-2-10(20)6
    -16(12)18/h1-8,19-20H;
    XJYKKIXCQQOKHH-UHFFFAOYSA-N    		 Oc1ccc(c(Cl)c1)c2cocc2c3ccc(O)cc3Cl; c1c
    c(c(cc1O)Cl)c2cocc2c3ccc(cc3Cl)O    		 3-chloranyl-4-[4-(2-chloranyl-4-oxidanyl-phenyl)furan-3-yl]phenol
    6975 5OT
    CHEMBL3759678
    ZINC000584904797    		 1 C13 H12 I N3 O2 S2 InChI=1S/C13H12IN3O2S2/c1
    4-9-2-1-3-11(8-9)17-13(20
    )16-10-4-6-12(7-5-10)21(1
    5,18)19/h1-8H,(H2,15,18,1
    9)(H2,16,17,20);
    JXJJQOHWSVYHLS-UHFFFAOYSA-N    		 c1cc(cc(c1)I)NC(=S)Nc2ccc(cc2)S(=O)(=O)N
    ; N[S](=O)(=O)c1ccc(NC(=S)Nc2cccc(I)c2)c
    c1    		 1-(3-iodanylphenyl)-3-(4-sulfamoylphenyl)thiourea
    6976 5OU
    CHEMBL3775058
    ZINC000263621364    		 1 C14 H13 Cl N4 O2 InChI=1S/C14H13ClN4O2/c1-
    2-18-8-16-12-11(18)13(20)
    17-14(21)19(12)7-9-3-5-10
    (15)6-4-9/h3-6,8H,2,7H2,1
    H3,(H,17,20,21);
    ZUHFEYWVQFKDLX-UHFFFAOYSA-N    		 CCn1cnc2c1C(=O)NC(=O)N2Cc3ccc(cc3)Cl; CC
    n1cnc2N(Cc3ccc(Cl)cc3)C(=O)NC(=O)c12    		 3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione
    6977 5OV 2 C7 H13 N O7 S InChI=1S/C7H13NO7S/c9-1-2
    -4(10)6(12)5(11)3-7(2)15-
    16(13,14)8-3/h2-12H,1H2/t
    2-,3-,4-,5+,6+,7+/m1/s1;
    LDXSPHJOJCEWFB-MAFUWASYSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H]2[C@H]
    1OS(=O)(=O)N2)O)O)O)O; OC[CH]1[CH](O)[CH
    ](O)[CH](O)[CH]2N[S](=O)(=O)O[CH]12; OC[
    C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2N[
    S](=O)(=O)O[C@@H]12; C(C1C(C(C(C2C1OS(=O
    )(=O)N2)O)O)O)O    		 (3aR,4S,5S,6R,7R,7aS)-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3a,4,5,6,7,7a-hexahydro-3H-benzo[d][1,2,3]oxathiazole-4,5,6-triol;
    Cyclophellitol Sulfamidate probe KK131
    6978 5OW
    ZINC000584904909    		 0 C17 H27 N4 O9 P S InChI=1S/C17H27N4O9PS/c1-
    9-14(22)13(10(6-20-9)7-30
    -31(27,28)29)15(21-12(8-3
    2)17(25)26)19-5-3-2-4-11(
    18)16(23)24/h6,11-12,22,3
    2H,2-5,7-8,18H2,1H3,(H,19
    ,21)(H,23,24)(H,25,26)(H2
    ,27,28,29)/t11-,12-/m0/s1;
    TVEKNDBIWFZVKM-RYUDHWBXSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)C(=NC(CS)C(=O)O
    )NCCCCC(C(=O)O)N)O; Cc1c(c(c(cn1)COP(=O)
    (O)O)/C(=N/[C@@H](CS)C(=O)O)/NCCCC[C@@H]
    (C(=O)O)N)O; Cc1ncc(CO[P](O)(O)=O)c(c1O)
    C(NCCCC[CH](N)C(O)=O)=N[CH](CS)C(O)=O; C
    c1ncc(CO[P](O)(O)=O)c(c1O)C(NCCCC[C@H](N
    )C(O)=O)=N[C@@H](CS)C(O)=O    		 (2~{S})-2-azanyl-6-[[(~{Z})-~{C}-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-~{N}-[(2~{R})-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]carbonimidoyl]amino]hexanoic acid
    6979 5OX
    ZINC000263620354    		 2 C23 H34 O3 InChI=1S/C23H34O3/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-19-22(24)20-18
    -21-23(25)26/h3-4,6-7,9-1
    0,12-13,16-17H,2,5,8,11,1
    4-15,18-21H2,1H3,(H,25,26
    )/b4-3-,7-6-,10-9-,13-12-
    ,17-16+;
    DIXZZUWKTKHHEG-IIFHDYRKSA-N    		 CC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/CC(=O)CC
    CC(=O)O; CC/C=C\C\C=C/C\C=C/C\C=C/CC\C=C
    \CC(=O)CCCC(O)=O; CCC=CCC=CCC=CCC=CCCC=C
    CC(=O)CCCC(O)=O; O=C(O)CCCC(=O)C[C@H]=[C
    @H]CC[C@H]=[C@H]C[C@H]=[C@H]C[C@H]=CC\C=
    C/CC; CCC=CCC=CCC=CCC=CCCC=CCC(=O)CCCC(=
    O)O    		 (7E,11Z,14Z,17Z,20Z)-5-oxotricosa-7,11,14,17,20-pentaenoic acid
    6980 5OY
    CHEMBL71898
    ZINC000001854168    		 2 C5 H12 N O5 P InChI=1S/C5H12NO5P/c6-4(5
    (7)8)2-1-3-12(9,10)11/h4H
    ,1-3,6H2,(H,7,8)(H2,9,10,
    11)/t4-/m0/s1;
    VOROEQBFPPIACJ-BYPYZUCNSA-N    		 N[CH](CCC[P](O)(O)=O)C(O)=O; N[C@@H](CCC
    [P](O)(O)=O)C(O)=O; C(CC(C(=O)O)N)CP(=O)
    (O)O; C(C[C@@H](C(=O)O)N)CP(=O)(O)O    		 5-phosphono-L-norvaline;
    (2~{S})-2-azanyl-5-phosphono-pentanoic acid
    6981 5OZ
    CHEMBL1404017
    ZINC000001866952    		 6 C4 H8 O InChI=1S/C4H8O/c1-4(2)3-5
    /h3-4H,1-2H3;
    AMIMRNSIRUDHCM-UHFFFAOYSA-N    		 CC(C)C=O 2-methylpropanal;
    Isobutyraldehyde
    6982 5P0 1 C12 H20 N2 O5 InChI=1S/C12H20N2O5/c1-7(
    3-4-15)9-11(18)13-8(10(17
    )14-9)5-12(2,19)6-16/h5,7
    ,9,15-16,19H,3-4,6H2,1-2H
    3,(H,13,18)(H,14,17)/b8-5
    -/t7-,9-,12+/m0/s1;
    QZEGJTNFYRTELG-PMSMWWAASA-N    		 C[CH](CCO)[CH]1NC(=O)C(NC1=O)=C[C](C)(O)
    CO; CC(CCO)C1C(=O)NC(=CC(C)(CO)O)C(=O)N1
    ; C[C@@H](CCO)[C@@H]1NC(=O)/C(NC1=O)=C/[
    C@@](C)(O)CO; C[C@@H](CCO)[C@H]1C(=O)N/C
    (=C\[C@](C)(CO)O)/C(=O)N1    		 (3Z,6S)-3-[(2R)-2-methyl-2,3-bis(oxidanyl)propylidene]-6-[(2S)-4-oxidanylbutan-2-yl]piperazine-2,5-dione
    6983 5P1
    ZINC000584904925    		 2 C14 H9 F3 N2 O2 InChI=1S/C14H9F3N2O2/c15-
    14(16,17)13-12(8-1-3-9(20
    )4-2-8)18-11-6-5-10(21)7-
    19(11)13/h1-7,20-21H;
    TYELSYJDLCJDAI-UHFFFAOYSA-N    		 Oc1ccc(cc1)c2nc3ccc(O)cn3c2C(F)(F)F; c1c
    c(ccc1c2c(n3cc(ccc3n2)O)C(F)(F)F)O    		 2-(4-hydroxyphenyl)-3-(trifluoromethyl)imidazo[1,2-a]pyridin-6-ol
    6984 5P2
    CHEMBL2325630
    ZINC000095584003    		 4 C24 H20 F3 N7 O3 S2 InChI=1S/C24H20F3N7O3S2/c
    1-2-33-12-17(13-33)34-20(
    7-8-30-34)19-10-16(24(25,
    26)27)3-5-22(19)37-21-6-4
    -18(9-15(21)11-28)39(35,3
    6)32-23-29-14-31-38-23/h3
    -10,14,17H,2,12-13H2,1H3,
    (H,29,31,32);
    UCAVSLIXTXZSRD-UHFFFAOYSA-N    		 CCN1CC(C1)n2c(ccn2)c3cc(ccc3Oc4ccc(cc4C#
    N)S(=O)(=O)Nc5ncns5)C(F)(F)F; CCN1CC(C1)
    n2nccc2c3cc(ccc3Oc4ccc(cc4C#N)[S](=O)(=O
    )Nc5sncn5)C(F)(F)F    		 3-cyano-4-[2-[2-(1-ethylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-~{N}-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;
    GX-936
    6985 5P3
    CHEMBL1275703
    ZINC000020593727    		 1 C13 H9 Cl O3 InChI=1S/C13H9ClO3/c14-11
    -7-9(8-4-2-1-3-5-8)6-10(1
    2(11)15)13(16)17/h1-7,15H
    ,(H,16,17);
    RJMZIUFNDNYWDU-UHFFFAOYSA-N    		 c1ccc(cc1)c2cc(c(c(c2)Cl)O)C(=O)O; OC(=O
    )c1cc(cc(Cl)c1O)c2ccccc2; Clc1cc(cc(C(=O
    )O)c1O)c2ccccc2    		 5-chloro-4-hydroxybiphenyl-3-carboxylic acid;
    5-Phenyl,3-chlorosalicylic acid
    6986 5P4
    CHEMBL4209110
    ZINC000584904835    		 2 C20 H24 N2 O4 InChI=1S/C20H24N2O4/c1-12
    (2)26-20(24)21-17-10-13(3
    )22(14(4)23)18-8-7-15(11-
    16(17)18)19-6-5-9-25-19/h
    5-9,11-13,17H,10H2,1-4H3,
    (H,21,24)/t13-,17+/m0/s1;
    OZBRAEGGHPSXJE-SUMWQHHRSA-N    		 CC(C)OC(=O)N[CH]1C[CH](C)N(C(C)=O)c2ccc(
    cc12)c3occc3; CC1CC(c2cc(ccc2N1C(=O)C)c3
    ccco3)NC(=O)OC(C)C; CC(C)OC(=O)N[C@@H]1C
    [C@H](C)N(C(C)=O)c2ccc(cc12)c3occc3; C[C
    @H]1C[C@H](c2cc(ccc2N1C(=O)C)c3ccco3)NC(
    =O)OC(C)C    		 propan-2-yl ~{N}-[(2~{S},4~{R})-1-ethanoyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate
    6987 5P5
    ZINC000066166909    		 1 C17 H32 O16 P2 InChI=1S/C17H32O16P2/c1-3
    -5-10(18)29-7-9(31-11(19)
    6-4-2)8-30-35(27,28)33-17
    -14(22)12(20)13(21)16(15(
    17)23)32-34(24,25)26/h9,1
    2-17,20-23H,3-8H2,1-2H3,(
    H,27,28)(H2,24,25,26)/t9-
    ,12-,13-,14-,15-,16+,17-/
    m1/s1;
    NKJZZWLREOAJGO-FBVWBLDGSA-N    		 CCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@@H]1[C@
    @H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O
    )O)O)O)O)OC(=O)CCC; CCCC(=O)OC[CH](CO[P]
    (O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O
    [P](O)(O)=O)[CH]1O)OC(=O)CCC; CCCC(=O)OC
    C(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)
    O)O)OC(=O)CCC; CCCC(=O)OC[C@H](CO[P](O)(
    =O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H
    ](O[P](O)(O)=O)[C@H]1O)OC(=O)CCC; O=C(OC
    C(OC(=O)CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O
    P(=O)(O)O)C1O)CCC    		 (2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dibutanoate
    6988 5P6
    CHEMBL5202351    		 2 C20 H20 N4 InChI=1S/C20H20N4/c1-13(2
    )9-18(22)20-11-16(12-21)1
    7-10-15(3-4-19(17)24-20)1
    4-5-7-23-8-6-14/h3-8,10-1
    1,13,18H,9,22H2,1-2H3/t18
    -/m0/s1;
    FMNWOBLAZAYOSG-SFHVURJKSA-N    		 CC(C)C[C@@H](c1cc(c2cc(ccc2n1)c3ccncc3)C
    #N)N; CC(C)CC(c1cc(c2cc(ccc2n1)c3ccncc3)
    C#N)N; CC(C)C[C@H](N)c1cc(C#N)c2cc(ccc2n
    1)c3ccncc3; CC(C)C[CH](N)c1cc(C#N)c2cc(c
    cc2n1)c3ccncc3; CC(C)CC(N)c1cc(C#N)c2cc(
    ccc2n1)c1ccncc1    		 2-[(1S)-1-amino-3-methylbutyl]-6-(pyridin-4-yl)quinoline-4-carbonitrile
    6989 5P7
    ZINC000584904772    		 2 C14 H17 N3 O3 InChI=1S/C14H17N3O3/c18-6
    -8-5-11(13(20)12(8)19)17-
    14-9-3-1-2-4-10(9)15-7-16
    -14/h1-4,7-8,11-13,18-20H
    ,5-6H2,(H,15,16,17)/t8-,1
    1-,12-,13+/m1/s1;
    CXHFBVLYDOBWST-STRQVWJDSA-N    		 OC[C@H]1C[C@@H](Nc2ncnc3ccccc23)[C@H](O)
    [C@@H]1O; c1ccc2c(c1)c(ncn2)N[C@@H]3C[C@
    @H]([C@H]([C@H]3O)O)CO; c1ccc2c(c1)c(ncn
    2)NC3CC(C(C3O)O)CO; OC[CH]1C[CH](Nc2ncnc
    3ccccc23)[CH](O)[CH]1O    		 (1S,2R,3R,5R)-3-(hydroxymethyl)-5-(quinazolin-4-ylamino)cyclopentane-1,2-diol
    6990 5P8
    CHEMBL3286830
    DB12130
    ZINC000098208524    		 6 C21 H19 F N6 O2 InChI=1S/C21H19FN6O2/c1-1
    1-15-7-13(22)4-5-14(15)21
    (29)27(2)10-16-19(17(8-23
    )28(3)26-16)12-6-18(30-11
    )20(24)25-9-12/h4-7,9,11H
    ,10H2,1-3H3,(H2,24,25)/t1
    1-/m1/s1;
    IIXWYSCJSQVBQM-LLVKDONJSA-N    		 C[CH]1Oc2cc(cnc2N)c3c(CN(C)C(=O)c4ccc(F)
    cc14)nn(C)c3C#N; C(#N)c4c3c1cc(c(nc1)N)O
    C(c2cc(ccc2C(N(Cc3nn4C)C)=O)F)C; C[C@H]1
    Oc2cc(cnc2N)c3c(CN(C)C(=O)c4ccc(F)cc14)n
    n(C)c3C#N; C[C@@H]1c2cc(ccc2C(=O)N(Cc3c(
    c(n(n3)C)C#N)-c4cc(c(nc4)N)O1)C)F; CC1c2
    cc(ccc2C(=O)N(Cc3c(c(n(n3)C)C#N)-c4cc(c(
    nc4)N)O1)C)F    		 (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile
    6991 5P9
    ZINC000038488460    		 1 C15 H11 Cl N2 O2 InChI=1S/C15H11ClN2O2/c16
    -9-5-6-14(17-8-9)18-15(20
    )12-7-13(19)11-4-2-1-3-10
    (11)12/h1-6,8,12H,7H2,(H,
    17,18,20)/t12-/m1/s1;
    SHUGQXDCDVWNCL-GFCCVEGCSA-N    		 Clc1ccc(NC(=O)[CH]2CC(=O)c3ccccc23)nc1;
    c1ccc2c(c1)C(CC2=O)C(=O)Nc3ccc(cn3)Cl; c
    1ccc2c(c1)[C@@H](CC2=O)C(=O)Nc3ccc(cn3)C
    l; Clc1ccc(NC(=O)[C@@H]2CC(=O)c3ccccc23)
    nc1    		 N-(5-chloropyridin-2-yl)-3-oxo-2,3-dihydro-1H-indene-1-carboxamide;
    (1~{R})-~{N}-(5-chloranylpyridin-2-yl)-3-oxidanylidene-1,2-dihydroindene-1-carboxamide
    6992 5PA
    DB02849
    ZINC000002046991    		 33 C12 H17 N2 O7 P InChI=1S/C12H17N2O7P/c1-7
    -10(15)9(5-14-12(2-3-12)1
    1(16)17)8(4-13-7)6-21-22(
    18,19)20/h4,14-15H,2-3,5-
    6H2,1H3,(H,16,17)(H2,18,1
    9,20);
    ZMHRUAWWUAOOQN-UHFFFAOYSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2(CC2)C(=O)O
    )O; Cc1ncc(CO[P](O)(O)=O)c(CNC2(CC2)C(O)
    =O)c1O; O=C(O)C2(NCc1c(cnc(c1O)C)COP(=O)
    (O)O)CC2    		 N-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y-LMETHYL]-1-AMINO-CYCLOPROPANECARBOXYLIC ACID;
    N-PYRIDOXYL-1-AMINO-CYCLOPROPANECARBOXYLIC ACID-5-MONOPHOSPHATE
    6993 5PB
    ZINC000001324193    		 1 C23 H18 Cl N3 O3 S InChI=1S/C23H18ClN3O3S/c2
    4-18-8-6-17(7-9-18)21(28)
    15-31-23-26-25-22(29)27(2
    3)19-10-12-20(13-11-19)30
    -14-16-4-2-1-3-5-16/h1-13
    H,14-15H2,(H,25,29);
    FNMAMFARXSOJGR-UHFFFAOYSA-N    		 c1ccc(cc1)COc2ccc(cc2)N3C(=O)NN=C3SCC(=O
    )c4ccc(cc4)Cl; Clc1ccc(cc1)C(=O)CSC2=NNC
    (=O)N2c3ccc(OCc4ccccc4)cc3    		 4-[4-(benzyloxy)phenyl]-5-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
    6994 5PC
    ZINC000048015867    		 0 C12 H16 N3 O7 P InChI=1S/C12H16N3O7P/c1-2
    -3-7-5-15(12(17)14-11(7)1
    3)10-4-8(16)9(22-10)6-21-
    23(18,19)20/h5,8-10,16H,4
    ,6H2,1H3,(H2,13,14,17)(H2
    ,18,19,20)/t8-,9+,10+/m0/
    s1;
    JMXAJBGSEDAXSC-IVZWLZJFSA-N    		 CC#CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=
    O)O2)C(=O)N=C1N; CC#CC1=CN([C@H]2C[C@H](
    O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N; CC
    #CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O
    )O; CC#CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([
    C@H](O2)COP(=O)(O)O)O; O=C1N=C(N)C(C#CC)
    =CN1C2OC(C(O)C2)COP(=O)(O)O    		 5(1-PROPYNYL)-2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE
    6995 5PD
    ZINC000584905044    		 13 C11 H23 N2 O6 P S InChI=1S/C11H23N2O6PS/c1-
    11(2,7-19-20(17)18)9(15)1
    0(16)13-4-3-8(14)12-5-6-2
    1/h9,15,20-21H,3-7H2,1-2H
    3,(H,12,14)(H,13,16)(H,17
    ,18)/t9-/m0/s1;
    YXOTVSUMWFLVRX-VIFPVBQESA-N    		 CC(C)(CO[PH](O)=O)[C@@H](O)C(=O)NCCC(=O)
    NCCS; CC(C)(COP(=O)O)C(C(=O)NCCC(=O)NCCS
    )O; CC(C)(COP(=O)O)[C@H](C(=O)NCCC(=O)NC
    CS)O; CC(C)(CO[PH](O)=O)[CH](O)C(=O)NCCC
    (=O)NCCS    		 (R)-3-hydroxy-4-((3-((2-mercaptoethyl)amino)-3-oxopropyl)amino)-2,2-dimethyl-4-oxobutyl hydrogen phosphonate
    6996 5PE
    ZINC000263620510    		 1 C16 H16 N2 O3 S InChI=1S/C16H16N2O3S/c1-2
    1-14-8-11(5-6-13(14)19)16
    -18(15(20)10-22-16)9-12-4
    -2-3-7-17-12/h2-8,16,19H,
    9-10H2,1H3/t16-/m1/s1;
    HHJAKBZAUFYRBJ-MRXNPFEDSA-N    		 O=C2N(Cc1ncccc1)C(SC2)c3ccc(O)c(OC)c3; C
    Oc1cc(ccc1O)[C@H]2SCC(=O)N2Cc3ccccn3; CO
    c1cc(ccc1O)C2N(C(=O)CS2)Cc3ccccn3; COc1c
    c(ccc1O)[C@@H]2N(C(=O)CS2)Cc3ccccn3; COc
    1cc(ccc1O)[CH]2SCC(=O)N2Cc3ccccn3    		 (2R)-2-(4-hydroxy-3-methoxyphenyl)-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-4-one
    6997 5PF
    ZINC000205776672    		 2 C18 H21 F N2 O InChI=1S/C18H21FN2O/c19-1
    4-8-4-7-13-16-10-20-11-21
    (16)15(18(13)14)9-17(22)1
    2-5-2-1-3-6-12/h4,7-8,10-
    12,15,17,22H,1-3,5-6,9H2/
    t15-,17+/m0/s1;
    AKOIXTSNUPHRQM-DOTOQJQBSA-N    		 c1cc-2c(c(c1)F)C(n3c2cnc3)CC(C4CCCCC4)O;
    c1cc-2c(c(c1)F)[C@@H](n3c2cnc3)C[C@H](C
    4CCCCC4)O; O[C@H](C[C@@H]1n2cncc2c3cccc(
    F)c13)C4CCCCC4; O[CH](C[CH]1n2cncc2c3ccc
    c(F)c13)C4CCCCC4    		 (1~{R})-1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol
    6998 5PG 0 C9 H11 N O3 InChI=1S/C9H11NO3/c1-10-8
    (9(12)13)6-2-4-7(11)5-3-6
    /h2-5,8,10-11H,1H3,(H,12,
    13)/t8-/m0/s1;
    IGBFTIYLYPOJFU-QMMMGPOBSA-N    		 CN[C@@H](c1ccc(cc1)O)C(=O)O; O=C(O)C(NC)
    c1ccc(O)cc1; CN[CH](C(O)=O)c1ccc(O)cc1;
    CN[C@H](C(O)=O)c1ccc(O)cc1; CNC(c1ccc(cc
    1)O)C(=O)O    		 (2S)-(4-hydroxyphenyl)(methylamino)ethanoic acid;
    N-METHYL-4-HYDROXY-PHENYLGLYCINE
    6999 5PH
    ZINC000016051415    		 2 C24 H28 N2 O9 S InChI=1S/C24H28N2O9S/c1-1
    5(27)20(14-22(29)30)26-23
    (31)18(16-7-3-2-4-8-16)9-
    5-6-12-25-36(34,35)17-10-
    11-21(28)19(13-17)24(32)3
    3/h2-4,7-8,10-11,13,18,20
    ,25,28H,5-6,9,12,14H2,1H3
    ,(H,26,31)(H,29,30)(H,32,
    33)/t18-,20-/m0/s1;
    PBZHVFMSQSBSIF-ICSRJNTNSA-N    		 CC(=O)[CH](CC(O)=O)NC(=O)[CH](CCCCN[S](=
    O)(=O)c1ccc(O)c(c1)C(O)=O)c2ccccc2; CC(=
    O)[C@H](CC(O)=O)NC(=O)[C@@H](CCCCN[S](=O
    )(=O)c1ccc(O)c(c1)C(O)=O)c2ccccc2; CC(=O
    )C(CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(c
    (c1)C(=O)O)O)c2ccccc2; CC(=O)[C@H](CC(=O
    )O)NC(=O)[C@@H](CCCCNS(=O)(=O)c1ccc(c(c1
    )C(=O)O)O)c2ccccc2; O=C(O)c1cc(ccc1O)S(=
    O)(=O)NCCCCC(c2ccccc2)C(=O)NC(C(=O)C)CC(
    =O)O    		 5-[5-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-5-PHENYL-PENTYLSULFAMOYL]-2-HYDROXY-BENZOIC ACID
    7000 5PI
    DB04606
    ZINC000003989246    		 1 C29 H39 N7 O6 S InChI=1S/C29H39N7O6S/c1-3
    -13-42-21-9-10-23-22(15-2
    1)20(17-33-23)14-25(36-43
    (40,41)4-2)29(39)35-24(11
    -12-26(30)37)28(38)34-16-
    18-5-7-19(8-6-18)27(31)32
    /h5-10,15,17,24-25,33,36H
    ,3-4,11-14,16H2,1-2H3,(H2
    ,30,37)(H3,31,32)(H,34,38
    )(H,35,39)/t24-,25+/m0/s1;
    UHMORXPPNXDKHY-LOSJGSFVSA-N    		 CCCOc1ccc2[nH]cc(C[CH](N[S](=O)(=O)CC)C(
    =O)N[CH](CCC(N)=O)C(=O)NCc3ccc(cc3)C(N)=
    N)c2c1; O=C(NCc1ccc(C(=[N@H])N)cc1)C(NC(
    =O)C(NS(=O)(=O)CC)Cc3c2cc(OCCC)ccc2nc3)C
    CC(=O)N; CCCOc1ccc2[nH]cc(C[C@@H](N[S](=
    O)(=O)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc3
    ccc(cc3)C(N)=N)c2c1; CCCOc1ccc2c(c1)c(c[
    nH]2)CC(C(=O)NC(CCC(=O)N)C(=O)NCc3ccc(cc
    3)C(=N)N)NS(=O)(=O)CC; CCCOc1ccc2c(c1)c(
    c[nH]2)C[C@H](C(=O)N[C@@H](CCC(=O)N)C(=O
    )NCc3ccc(cc3)C(=N)N)NS(=O)(=O)CC    		 N-(ETHYLSULFONYL)-5-PROPOXY-L-TRYPTOPHYL-N~1~-{4-[AMINO(IMINO)METHYL]BENZYL}-L-GLUTAMAMIDE;
    2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE)
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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